AU2002241614A1 - X ray crystal structures at 5.5 a resolution of functional complexes of the bacterial ribosome containing transfer RNA and model messenger RNAs - Google Patents

Abstract

5.5 Angstrom resolution x-ray crystallographic structures of 70S ribosome complexes containing messenger RNA and tranfer RNA (tRNA), or tRNA analogs, are provided. The resolution has been enhanced by fitting atomic resolution structures of 30S and 50S subunits onto the 5.5 anstrong electron density map. The enhanced structure reveals regions of structural differences between the 70S complex and the structures of the individual 30S and 50S components. Pharmacophore design to discover novel inhibitors or activators may be carried out using the enhanced 5.5 Angstrom 70S structure.

Description

TITLE OF INVENTION

X-Ray Crystal Structures of Functional Ribosome Complexes Containing Transfer RNA and Model Messenger RNAs and Methods of Use. CROSS-REFERENCE TO RELATED APPLICATIONS This application claims the benefit of U.S. Provisional Application No. 60/254,603, filed December 9, 2000, U.S. Provisional Application No. 60, 278,013, filed March 22, 2001, and U.S. Provisional Application No. 60/294,394 filed May 30, 2001, the entire disclosure of each of which is hereby incorporated by reference in its entirety for all purposes. STATEMENT REGARDING FEDERALLY SPONSORED RESEARCH This invention was made with government support under GM-17129 and GM-59140 awarded by the National Institutes of Health. The government has certain rights in the invention.

REFERENCE TO A MICROFICHE APPENDIX Not applicable. FIELD OF THE INVENTION

The present invention relates to crystals of 70S ribosome and more particularly to model structures of the 70S ribosome obtained by X-ray diffraction analysis. This invention also relates to methods of using the structure coordinates of the 70S ribosome model to screen and design compounds that bind to sites on the 70S ribosome and that alter ribosome function.

BACKGROUND OF THE INVENTION

Translation of the RNA-encoded genetic message into the polypeptide chain of a protein links genotype to phenotype. It is carried out by the ribosome, an ancient ribonucleoprotein particle whose structural core and fundamental mechanism of action are conserved among all forms of life (CR. Woese, et al. Microbiol. Rev. 47, 621 (1983); W.E. Hill, et al. Eds., The Ribosome: Structure, Function and Evolution (American Society for Microbiology, Washington DC, (1990)). The smallest and best-studied examples are bacterial ribosomes, which have a molecular size of ~2.5 MD and are made up of a small (30S) and a large (50S) subunit. The 30S subunit is composed of 16S rRNA (-1500 nucleotides (nt)) and about 20 different proteins, whereas the large subunit contains 23S rRNA (-2900 nt), 5S rRNA (120 nt), and more than 30 different proteins. This degree of structural complexity is in keeping with that of its biological role.

The substrate of the ribosome is tRNA, which is commonly considered to bind to the ribosome at three different sites: A, P, and E (aminoacyl, peptidyl, and exit, respectively) (Watson 1964; Rheinberger et al. 1981). Each tRNA binding site is partitioned between the two ribosomal subunits, resulting in as many as six different sites of interaction between tRNA and the ribosome. The anticodon ends of the tRNAs bind to the 30S subunit, which also carries messenger RNA (mRNA); the 3'-acceptor, or CCA ends of the tRNAs interact with the 50S subunit, which contains the catalytic site for peptide bond formation, peptidyl transferase (Monro 1967). Thus, the tRNAs span the interface between the 30S and 50S subunits.

The translational elongation cycle depends on three fundamental processes: (i) aminoacyl-tRNA selection, (ii) peptide bond formation, and (iii) translocation of tRNAs from one site to the next within the ribosome. Although in vivo, the steps of tRNA selection and translocation involve the elongation factors EF-Tu and EF-G, respectively, in guanosine triphosphate (GTP)-dependent reactions, both steps can be carried out by the ribosome in a factor-independent manner, under appropriate ionic conditions in vitro (Pestka 1969; Gavrilova et al. 1972). Thus, all three of the fundamental steps of the translation elongation cycle must be based on the properties of the ribosome itself, and most likely on its RNA components (Green et al. 1997). The molecular mechanisms by which the ribosome accomplishes these functional processes remain largely mysterious, as does its molecular structure. While knowledge of ribosome structure may not provide immediate explanations for the complexities of translation, it is clear that deeper mechanistic insights will depend on it.

Structures of ribosomal proteins and rRNA fragments, determined by x-ray crystallography and nuclear magnetic resonance (NMR) spectroscopy, have provided atomic- resolution detail of individual components of the ribosome (Ramakrishnan et al. 1998; Moore et al. 1998; Nikonov et al. 1988; Szewcazk et al. 1995; Dallas et al. 1997; Correll et al. 1997). In recent years, great progress has been made in determining the structures of complete ribosomes, ribosomal subunits, and functional complexes of the ribosome by cryoelectron microscopy (Frank et al. 1995a; Stark et al. 1997a; reviewed in Agrawal et al. 1999a). Two major advances toward x-ray crystallography of the ribosome were the crystallization of 50S subunits (Yonath et al. 1980; von Bohlen et al. 1991) and the recent determination of their crystal structure at 9 A resolution (Ban et al. 1998). Even more recently, two papers describing the structures of the T. thermophilus 30S ribosomal subunit at 5.5 A resolution (Clemons et al. 1999) and the Haloarcula marismortui 50S ribosomal subunit at 5 A resolution (Ban et al. 1999) were published. Although many of the details of the rRNA and ribosomal protein components are more clearly resolved in the subunit structures, some features seen in the 70S ribosome structure, such as protein LI in the 50S subunit and part of the head of the 3 OS subunit, appear to be absent in the subunit maps, possibly because of local disorder that is not present in the 70S ribosome crystals. A 2.4 Angstrom structure of the 50S ribosomal subunit from Haloarcula marismortui was recently reported (Ban et al. 2000), as was a 3 Angstrom structure of the 30S ribosome subunit from T. thermophilus (Wimberly et al. 2000). Again, aspects of structure not visible, even in these atomic resolution structures of the subunits (such as LI 1, see Wimberly et al. 2000) are visible for the first time in the 5.5 Angstrom 70S structure we describe below. In addition, certain features of the 30S subunit, such as the orientation of the head and platform, differ between the isolated subunits and 70S ribosome.

Crystallization of Thermus thermophilus 70S ribosomes and ribosome complexes (Trakhanov et al. 1987; Trakhanov et al. 1989; Hansen et al. 1990; Yusupova et al. 1991; Yusupov et al. 1991) has provided the possibility for solving the structure of the complete ribosome in different functional states. In an earlier work, we reported the crystallization of functional complexes of the complete T. thermophilus 70S ribosome, containing mRNA and tRNA or tRNA analogs, and the solution of their structures by x-ray crystallography at up to 7.8 A resolution (Cate et al. 1999). Many specific features of the rRNA were identified, and in many instances, elements of protein structure were also recognizable. The interactions of tRNA with the ribosome in the A, P, and E sites were seen in the greatest detail so far obtained, providing new insights into the mechanism of translation.

Despite these improvements in structure determination of 70S ribosome structure, certain details of the molecular interactions such as those in the interface between the 30S and 50S subunits were not clearly resolved in prior art structure determinations of the 70S ribosome. Knowledge of the details of this and other structural features of the 70S ribosome provides deeper insight into the ribosome function, as well as a structural basis for rational design of novel compounds to alter ribosome function. Thus there exists a need in the art for a higher resolution structure of the 70S ribosome. The present invention provides for these and other advantages by extending the resolution of the 70S ribosome structure to 5.5 Angstroms. Using methods described below, the 5.5 Angstrom structure provides a basis for obtaining high-resolution structural details of the 70S ribosome structure, including determination of many features not previously resolved in prior art structure determinations of the 70S ribosome or its subunits.

BRIEF SUMMARY OF THE INVENTION

A three-dimensional structure of the Thermus thermophilus 70S ribosome has been empirically determined at 5.5 Angstroms resolution. The 5.5 Angstrom structure has been used to obtain atomic resolution detail of aspects of the 70S ribosome not previously determined by fitting atomic resolution structures of the 3 OS ribosome subunit (Wimberly et al. 2000) and the 50S ribosome subunit (Ban et al. 2000) to the observed 5.5 Angstrom electron density map. On the basis of this structural analysis, it now is possible to identify structural parts or specific amino acid residues which from structural or functional considerations appear to be important for ribosome subunit association and function. Accordingly, in a first aspect the invention relates to a method of identifying molecules which will bind to the 70S ribosome or its subunits. In another aspect, the molecules identified according to the methods of the invention are tested to determine whether they alter 70S ribosome function. Agents that bind to the 70S ribosome or its subunits and that disrupt protein synthesis (i.e. translation) have utility as antibiotic compounds. Agents that bind to the 70S ribosome or its subunits to alter tRNA binding have utility as agents for the creation of variant polypeptides, some of which will have altered functional properties .

The methods of the invention entail identification and/or design of molecules having a particular structure. The methods rely on the use of precise structural information derived from x-ray crystallographic studies of the 70S ribosome, described below.

In yet another aspect, the invention comprises a model structure of a 70S ribosome contained within a computer-readable memory. In a related aspect, the invention includes a computer system comprising a memory comprising X-ray crystallographic structure coordinates defining at least a portion of a bacterial 70S ribosome, said structure coordinates determined from a crystal of a bacterial 70S ribosome that diffracts X-rays to a resolution of at least 5.5 Angstroms and having a space group of 1422 with unit cell dimensions of a = b = 507.2 Angstroms, and c = 803. 7 Angstroms; and a processor in electrical communication with the memory; wherein the processor generates a molecular model having a three dimensional shape representative of at least a portion of said bacterial 70S ribosome.

Another aspect pertains to 70S ribosome variants or subunit variants having altered functional properties. In one preferred embodiment, the variants have altered tRNA binding properties. In another prefened embodiment, the variant comprises a 50S subunit having one or more RNA or polypeptide sequence changes that alter the binding affinity between the 30S and the 50S subunit. Yet another preferred embodiment comprises a 30S subunit having one or more RNA or polypeptide sequence changes that alter the binding affinity between the 30S and the 50S subunit. In an especially preferred embodiment, the sequence changes affect the binding affinity by perturbing the structure of the interface between the 30S and the 50S subunits. Such variant subunits act as dominant negative inhibitors of ribosome function by altering the normal equilibrium between assembled 70S ribosomes and their component 30S and 50S subunits. Also encompassed as another prefened embodiment are polynucleotides encoding a 30S or a 50S variant, wherein said variant alters the binding affinity between the 30S and the 50S subunits.

Another aspect of the invention relates to methods of determining the structure of pharmacophores and candidate compounds having selective binding affinity for bacterial (but not eukaryotic) ribosomes, said method comprising the steps of determining phylogenetically variable regions of primary structure between at least one prokaryotic and at least one eukaryotic ribosomal protein or ribosomal RNA, locating said phylogenetically variable region within the three-dimensional structure of the bacterial 70S ribosome, and providing a pharmacophore that represents the three dimensional arrangement of a pharmacophore binding site comprising said phylogenetically variable region within the three-dimensional structure.

In another aspect, the invention provides for a method of testing candidate compounds for binding activity and or for the ability to affect ribosome function. Said method comprises using the 70S ribosome structure to determine the shape and or charge distribution of a target site, characterizing said site to define a pharmacophore designed to bind the site, obtaining or synthesizing candidate compounds having the a shape and or charge distribution designed to interact with the target site, and contacting the 70S ribosome with one or more of said compounds. In this aspect, the invention encompasses use of the structure coordinates of the 70S ribosome to design, evaluate computationally, synthesize or otherwise obtain (as e.g., from a library of compounds) and use inhibitors or activators of the 70S ribosome. Thus, the invention encompasses use of the structure coordinates of a 70S ribosome crystal to define details, including atomic details of regions of the 70S ribosome, such as the subunit interface, the messenger RNA pathway, the tRNA binding sites, and binding sites for initiation or elongation factors, which sites are target sites for inhibitors or activators of protein translation. The structure coordinates set out in Appendix I may be modified by mathematical manipulation including but not limited to, crystallographic permutations, fractionalizations, or inversions of the structure coordinates, integer additions or subtractions to the set of structure coordinates, and any combination of the above.

The details of the preferred embodiments of the present invention are set forth in the accompanying drawings and the description below. Once the details of the invention are known, numerous additional innovations and changes will become obvious to one skilled in the art. All references, including scientific publications, protein structure files (referenced by PDB and/or MMDB identifiers) patents, and patent applications cited in this document are explicitly incorporated by reference in their entirety for all purposes. BRIEF DESCRIPTION OF THE DRAWINGS

This patent contains at least one drawing executed in color. Copies of this patent with color drawings will be provided by the Patent and Trademark Office upon request and payment of the necessary fee. Figure 1. Electron density of tRNA^Met bound to the P site of the 70S ribosome, at 5.5

A resolution.

Figure 2. Views of the structure of the Thermus thermophilus 70S ribosome. A, B, C and D are successive 90° rotations about the vertical axis; E is a 90° rotation around the horizontal axis of the view shown in A. (A) view from the back of the 30S subunit. H, head; P, platform; N, neck; B, body. (B) view from the right-hand side, showing the subunit interface cavity, with the 30S subunit on the left and the 50S on the right. The anticodon arm of the A-tRNA (gold) is visible in the interface cavity. (C) View from the back of the 50S subunit. EC, the end of the polypeptide exit channel. (D) View from the left-hand side, with the 50S subunit on the left and the 30S on the right. The anticodon arm of the E-tRNA (red) is partly visible. (E) View from the top, with the 50S subunit above and the 30S below. The E-, P- and A-tRNAs are visible in the interface cavity with their anticodon arms pointed downward into the 30S subunit. (F) Interface view of the 30S subunit (rotated 180° from A), showing the positions of the three tRNAs. (G) Interface view of the 50S subunit. ASF, A- site finger; SRL, sarcin-ricin loop. The different molecular components are colored for identification: cyan, 1 OS rRNA; grey, 23S rRNA; light blue, 5S rRNA (58); dark blue, 30S proteins; magenta, 50S proteins. Proteins fitted to the electron density are numbered in orange; 50S proteins whose electron density has been identified but not fitted are numbered in magenta. A, P, E, the A-, P- and E-site tRNAs (gold, orange and red, respectively). Figure 3. Secondary and Tertiary Structures of 16S, 23S and 5S rRNAs. (A) Secondary structure of T. thermophilus 16S rRNA, with its 5', central, 3'-major and 3'-minor domains shaded in blue, magenta, red and yellow, respectively. (B) Secondary structures of T. thermophilus 23 S and 5 S rRNAs, indicating domains I (blue), II (cyan), III (green), IV (yellow), V (red) and VI (magenta) of 23 S rRNA. The rRNAs are numbered according to E. coli (75). (C) Three-dimensional fold of 16S rRNA in 70S ribosomes, with its domains colored as in (A). (D) Three-dimensional folds of 23S and 5S rRNAs, with their domains colored as in (B).

Figure 4. Conformational differences between rRNAs in 70S ribosomes and 30S and 50S subunits. (A) Differences in 16S rRNA from T. thermophilus 30S subunits (15) and 70S ribosomes. Rmsd differences are colored yellow (> lOA), orange (5.5 A > rmsd > lOA), red (3.5A> rmsd > 5.5 A) and blue (rmsd < 3.5 A). H, head; PS, penultimate stem; SP, spur. (B) Stereo diagram showing superimposed structures of 16S rRNA from 30S subunits ((15); red) and 70S ribosomes (blue). (C, D) Front and back views of the 23 S rRNA, showing differences between the H. marismortui 50S subunit (14) and the T. thermophilus 70S ribosome. Yellow, features that were disordered in the H. marismortui 50S structure; cyan, features that are specific to the T. thermophilus structure; white, features specific to the H. marismortui structure. Conformational differences in the remaining regions are colored orange (rmsd > 5.5A) and red (3.5A < rmsd < 5.5A). Nucleotide numbers of Haloarcula- specific features are preceded by H; the remaining numbers are according to E. coli numbering. (E) Conformational differences between the apical stem region of domain III of 23S rRNA in T. thermophilus (light blue) and H. marismortui (red). H1495 indicates the apical nucleotide in the archaeal sequence, (nucleotide 1597, using the archaeal numbering) corresponding to T1495 in T. thermophilus. (F) Stereo view of the 5.5 A electron density map, showing the crystal-packing interaction of protein L9 with the 30S subunit in another ribosome in the crystal. Contact with the C-domain of L9 around position Gly84 (G84) with the 16S rRNA of a separate ribosome around adenosine 55 (A55), and contact between the N- domain of L9 around Lysl2 (K12) with the 16S rRNA around guanine 493 (G493) are shown. Shown in yellow are mutations in L9 that stimulate "hopping" of the ribosome on the phage T4 gene 60 mRNA. The backbone of L9 is shown in red, 16S rRNA is shown in magenta, and helix 5 (the main contact with the C-domain of L9) is highlighted in cyan.

Figure 5. Secondary structures of 16S and 23 S rRNAs, showing features involved in intersubunit contacts (red). (B, C) Interface views of the 50S and 30S subunits, with the bridges numbered (Frank et al. 1995a; Cate et al. 1999). RNA-RNA contacts are shown in red (16S rRNA) and magenta (23S rRNA); protein-RNA and protein-protein contacts are shown in yellow and pink. A, P and E indicate the three tRNAs. (D-G) Detailed stereo views of the bridge interactions, viewed as in (D) Fig. 2B, (E) Fig. 2C, (F) Fig. 2D; rotated 90° around the horizontal axis, (G) Fig. 2D.

Figure 6. tRNA-Ribosome Interactions. (A) Electron density maps of the P-tRNA (left; 5.5 A) and A-tRNA (right; 7 A) complexed with their respective mRNA codons in the 70S ribosome. (B) Relative orientations of the A-, P- and E-tRNAs (gold, orange and red, respectively) and mRNA, showing codon-anticodon interactions and the kink between the A and P codons. (C, D) Two views of the P-tRNA anticodon stem-loop bound to the its codon in the 30S subunit P site. (E) Interactions between the D stem, elbow and acceptor arm of P- tRNA with the 50S subunit. (F) Experimental electron density (blue) for the T. thermophilus 70S ribosome complexed with deacylated tRNA Met f, at 5.5 A, with the H. marismortui CCdAp-Puromycin transition-state analog structure model superimposed. (G) Electron density for the corresponding region of the H. marismortui 50S subunit (3), calculated at 5.5 A (red). The structures of the analog and surrounding parts of the 23 S rRNA (3) are shown. (Η, I) Two views of the A-tRNA anticodon stem-loop bound to its codon in the 30S subunit A site. (J) Fourier difference map for the A-tRNA at 7 A, with the A-tRNA and A-codon superimposed. The positions of bases A1 92 and A1 93 are shown as they are found in the presence (red) and absence (magenta) of paromomycin (17). A patch of negative density (red) can be seen near the positions of A1492 and A1493, indicating that they may rearrange to interact with the minor groove of the codon-anticodon helix when the A-tRNA is bound, as suggested by Carter et al. (17). (K) Interaction of the D stem, elbow, and acceptor end of A- tRNA with the 50S subunit. (L) Electron density, showing clash between the A-tRNA elbow and unassigned r-protein density that may correspond to part of LI 6. (M) Interaction of E- tRNA with the ribosome. In all panels, 16S rRNA is shown in cyan, 23 S rRNA in grey, and ribosomal proteins in blue, green and magenta. Parts of the ribosome that contact the tRNAs are colored gold (A-tRNA contacts), orange (P-tRNA contacts) or red (E-tRNA contacts). rRNA helices are numbered as in Fig. 3 A, B. Bases in rRNA that are protected from chemical probes by tRNA binding (21 , 45, 51) are indicated by spheres. Bases that are protected by direct interaction are colored the same as the contacts; bases that are protected as a result of conformational changes are shown in magenta or, in the case of class III sites (71) grey-blue. The different specific ribosome contacts discussed in the text and listed in Table IV are indicated by lower-case letters. (N) Secondary structures of 16S and 23S rRNA, showing molecular contacts with A-tRNA (gold), P-tRNA (orange) and E-tRNA (red).

Figure 7. (A) Relative arrangement of the A-, P- and E-tRNAs and mRNA in the ribosome. (B) Schematic representation of an updated version of the hybrid states model (Moazed et al. 1989b) for the translational cycle. (C) A three-dimensional representation of the movements of tRNA through the hybrid states cycle.

Figure 8. rRNA elements suπounding the A- and P-tRNAs at the subunit interface. The position of ribose 71 of the E-tRNA is shown by a red sphere. See the text for details. Figure 9. Nucleotide sequences of the three model mRNAs used in this study. The Shine-Dalgarno sequence (S/D), and P- and A-site codons are underlined. The self- complementary sequences forming the putative A-site helix in MF36 mRNA are overlined. Figure 10. (A) 7 A Fourier difference map of MK27 mRNA with the mRNA model (yellow) docked, showing the position of the Shine-Dalgarno (S/D) helix (magenta) and the positions of the A- and P-site codons (orange and red, respectively), viewed from the top of the 3 OS ribosomal subunit. (B) Difference map of the MF36 mRNA, showing a four-base- pair tetraloop helix (A-site helix) fitted to the extra density at the A site. (C) Same as for (B), except that the A-tRNA anticodon stem-loop (green) is shown in the position observed experimentally in the A-tRNA difference map (Yusupov et al. 2001), in place of the A-site mRNA helix. The five-nucleotide (GGAGG/CCUCC) (SEQ. ID NO: XX) core of the Shine Dalgarno interaction is shown in magenta, and the rest of the 16S rRNA tail in cyan.

Figure 11. (A) Interface and (B) solvent views of the mRNA in the 3 OS ribosomal subunit. A, P, the A- and P-site codons. 5', 3', the 5' and 3' correspond to positions -15 and +15 of the mRNA model. The head, platform, shoulder and body of the sub nit, and ribosomal proteins S2, S3, S4, S5, S7, S 11, S12 and S18 are indicated. The ribosomal proteins are shown in dark blue, 16S rRNA in cyan and the mRNA is colored as in Fig. 2.

Figure 12. (A) Solvent-side stereo view of the Shine-Dalgarno (S/D) helix bound in its cleft, formed by helices 20, 28 and 37 (h20, h28, h37) and the 723 loop of 16S rRNA and proteins S 11 and S 18, and the path of mRNA nucleotides -1 to -4 through the upstream tunnel. The MV36 Fourier difference map is shown. (B) Interface stereo view of the A- and P-site codons and their flanking nucleotides (530, 790, 791, 926, 1492, 1493 and 1498) in 16S rRNA. The locations of restrictive mutations in ribosomal protein S 12 are shown in yellow (the universal PNSA sequence) and orange. The positions of the bases for G926 and U1498 are modeled from the high-resolution structure of the T thermophilus 3 OS subunit (Wimberly et al. 2000). (C) Same as (B), but with the A- and P-tRNAs (orange and red, respectively) docked according to their experimentally observed locations (Yusupov et al. 2001).

Figure 13. (A) Interface stereo view of the downstream tunnel, showing the features of 16S rRNA layer surrounding mRNA positions +7 to +10. (B) Solvent-side stereo view of the downstream tunnel, showing the formation of the protein layer surrounding positions +11 to +15 of the mRNA by proteins S3, S4 and S5. The double-stranded RNA binding domain of protein S5 is shown in magenta. The MK27 difference map is shown.

Figure 14. View down the crystallographic four-fold axis of the 70S ribosome- mRNA-tRNA complex (Yusupov et al. 2001), showing the head-to-tail juxtaposition of the model mRNAs (red-orange) between adjacent ribosomes. The molecular components shown are 16S rRNA (cyan), 23S rRNA (grey), 5S rRNA (grey-blue), small subunit proteins (dark blue), large subunit proteins (magenta), the A-, P- and E-tRNAs (yellow, orange and red) and the mRNA (red-orange).

Figure 15. Chemical footprinting of Fe(II)-derivatized IF3 variants on 16S rRNA. Primer extension showing the kethoxal footprint of IF3-HisTag (wild-type) and Fe(II) BABE-derivatized IF3_.variants at positions G700 and G703 on 16S rRNA in the 30S subunit. In both panels, A and G are sequencing lanes. Lanes labeled K and 30S are unmodified 30S subunits and kethoxal-modified 30S subunits, respectively. IF3 is kethoxal-modified 30S- IF3-His6 complex. In the left panel -cys is kethoxal-modified cysteine-free IF3-30S and all other lanes are kethoxal-modified N-domain Fe(II)-IF3-30S complexes as indicated at the top of each lane. In the right panel, all other lanes are C-domain Fe(II)-IF3-30S complex treated with kethoxal as indicated. Figure 16. Hydroxyl radical footprinting of IF3 on 16S rRNA. (A) Primer extension analysis of the hydroxyl radical footprint of IF3 on 16S rRNA in the 30S subunit. Lanes from left to right are as follows: A, G are sequencing lanes; K, unmodified 30S subunit; 30S, 30S subunits exposed to hydroxyl radicals. Subsequent lanes are initiation factor-30S complexes (as labeled) exposed to hydroxyl radicals. Bars at the right of each autoradiogram indicate regions of protection. (B) 1173 -dependent protection of 16S rRNA in 3 OS subunits from free hydroxyl radicals mapped onto the secondary structure of 16S rRNA. Dot sizes indicated the extent of protection.

Figure 17. Directed hydroxyl radical probing of 16S rRNA from different positions on the surface of IF3. (A) Ribbon diagrams of the crystal structures of the N- and C-domains of IF3 from Bacillus stearothermophilus (Biou et al. 1995). Spheres indicate the Cα positions of engineered cysteine residues used to tether Fe(II), numbered according to the corresponding residue in Escherichia coli. (B) Directed hydroxyl radical cleavage of 16S rRNA in 30S subunits from Fe(II)-IF3 detected by primer extension analysis. A and G are sequencing lanes. All other lanes are 30S-IF3 complexes that were probed with FeQI) tethered to a different IF3 position, as indicated, including a cysteine-free control reaction (- cys). Labels at the left of each autoradiogram indicate the sequence of 16S rRNA. Bars at the right of each panel indicate regions of cleavage by hydroxyl radicals. (C) Summary of the location of hydroxyl radical cleavages in the central, the 3'-major , and the 3'-minor domains of 16S rRNA (shaded gray, clockwise from left) from Fe(H)-IF3 bound to 30S subunits. Cleavage strengths, assigned as strong, medium, or weak, are proportional to the size of the filled circles.

Figure 18. Directed hydroxyl radical probing of initiator tRNA from different positions on IF3. (A) Autoradiograph of 5'-end-labeled tRNAMetf showing cleavage by hydroxyl radicals generated from Fe(II) IF3. Lanes are labeled according to the site of attachment of Fe(II)-BABE to IF3. Cleavages are indicated by bars at the right side of the gel. Figure 19. Positioning IF3 on the 3 OS subunit. (A) Hydroxyl radical footprint of IF3 mapped onto a ribbon diagram of the crystal structure of the 30S subunit from Tliermus thermophilus. Strongest protections are colored magenta and weaker protections are lighter pink. Base-specific protections are represented as red spheres. (B) Ribbon diagram of IF3 (yellow) docked onto the 3 OS subunit footprint. The N- and C-domains are labeled N and C, respectively. (C) Model of the interaction of IF3 (black ribbon) with the 3 OS subunit as determined by directed hydroxyl radical probing and hydroxyl radical footprinting. Nucleotides cleaved by Fe(II)-IF3 are mapped onto a ribbon diagram of 16S rRNA in the 3 OS subunit from the crystal structure of the T. thermophilus ribosome (Yusupov et al. 2001). Ribosomal proteins S7 and SI I are colored green and 16S rRNA backbone is traced in white except where cleaved by Fe(II) derivatized IF3. Nucleotides cleaved from probing positions 97 and 135 are blue (strong hits) and lighter blue (weaker hits) while nucleotides cleaved from the N-domain probes are colored red (strong hits) and lighter red (weak hits). Cleavages from position 104 are shaded gold. The corresponding probing positions are represented as spheres and are colored to match their respective cleavage targets.

Figure 20. The position of TF3 relative to initiator tRNA, mRNA, and IFl. (A) -Views of the IF3-30S model with initiator tRNA bound to the P site and the location of IFl as determined by the crystal structure (Carter et al. 2001). 16S rRNA and small subunit proteins are shaded light and dark gray, respectively. IF3 is represented in CPK and colored red. IFl is shaded blue. Initiator tRNA is traced in yellow, and mRNA is colored purple. (B) A close- up view of IF3 and P site-bound initiator tRNA showing the cleavages from directed probing experiments. Initiator tRNA is colored yellow except where cleaved by Fe-C135(green) and Fe-C76 and Fe-C80 (blue). The corresponding probing positions are colored similarly on IF3 (gray). mRNA is represented iii purple.

Figure 21. The IF3 C-domain occupies the position of helix 69 of 23 S rRNA. (A) View of the interaction of helix 69 (yellow) of 23S rRNA with helices 23, 24, and 45 of 16S rRNA (blue). The sites of contact between 23S rRNA and 16S rRNA are colored purple. (B) View showing the overlapping binding site on the 30S subunit of the C domain of IF3 (red) with helix 69 of 23S rRNA (yellow).

DETAILED DESCRIPTION OF PREFERRED EMBODIMENTS

The invention is based on the discovery of the 5.5A crystal structure of the 70S ribosome from Thermus thermophilus, which is disclosed herein. Definitions

All scientific terms are to be given their ordinary meanings as understood by those of skill in the art, unless an alternate meaning is set forth below. In case of conflict, the definitions set forth in this specification shall control.

As used herein, the term "binding site" or "binding pocket" refers to a region of a protein or protein/RNA complex or RNA that binds or interacts with a particular compound.

As used herein, the term "interface" refers to the point or surface at which two or more domains of one or more molecules associate.

As used herein, the term "translatable RNA" refers to an RNA which, when incubated with factors necessary for translation can direct the synthesis of protein. As used herein, the term "decrease" refers to a diminution of at least 10% and preferably by 20% to 50% or more.

As used herein, the term "anti-bacterial" or "antibiotic" refers to the ability of a compound to inhibit growth of bacteria by producing a statistically significant reduction in the proliferation of said bacteria measured according to any means known to one of skill in the art.

As used herein, the terms "associates with" or "interacts with" refers to a condition of proximity between a chemical entity, compound, or portions thereof, with another chemical entity, compound or portion thereof. The association or interaction may be non-covalent - wherein the juxtaposition is energetically favored by hydrogen bonding or van der Waals or electrostatic interactions - or it may be covalent.

As used herein, the term "pharmacophore" refers to an ensemble of steric and electronic features that is necessary to ensure the optimal supramolecular interactions with a specific biological target structure and to trigger or block a biological response. A pharmacophore may be used to design one or more candidate compounds that comprise all or most of the ensemble of steric and electronic features present in the pharmacophore and that are expected to bind to a site and trigger or block a biological response.

As used herein, the term "structure coordinates" refers to mathematical coordinates derived from mathematical equations related to the X-ray diffraction patterns obtained by diffracting X-rays off a crystal. The diffraction data are used to calculate an electron density map of the unit cell comprising the crystal; said maps are used to establish the positions of the atoms (i.e., the structure coordinates) within the unit cell. Those of skill in the art understand that a set of structure coordinates determined by X-ray crystallography contains standard enors. For purposes of this invention, any set of structure coordinates for a 70S ribosome that has a root mean square deviation of backbone atoms of less than 0.75 Angstroms when superimposed on the structure coordinates of Appendix I, shall be considered identical.

The phrase "fidelity of translation" refers to the accuracy with which a sequence encoded by an mRNA molecule is translated to an amino acid sequence according to the genetic code that relates three-nucleotide codons to amino acids encoded thereby.

The phrase "a residue corresponding to a residue" is intended to encompass a residue specifically identified, as by, e.g., reference to a residue along with a SEQ ID NO, as well as residues occupying analogous positions in related proteins or nucleic acids. A related protein or nucleic acid usually refers to a protein or nucleic acid having similar structural or functional properties as a reference protein or nucleic acid molecule, but which is derived from an organism different from the organism from which the reference protein or nucleic acid molecule is derived. In some instances, which will be clear based on context, a related protein or nucleic acid may be a variant protein or nucleic acid molecule derived from the ' same organism as that from which the reference protein or nucleic acid is derived, but which has similar structural or functional properties as the reference protein or nucleic acid molecule.

Structural similarity may be infened from, e.g., sequence similarity, which can be determined by one of ordinary skill through visual inspection and comparison of the sequences, or through the use of well-known alignment software programs such as CLUSTAL (Wilbur, W.J. and Lipman, D.J. Proc. Natl. Acad. Sci. USA, 80, 726- 730 (1983)) or CLUSTALW (Thompson, J.D., Higgins, D.G. and Gibson, T.J., CLUSTAL W: improving the sensitivity of progressive multiple sequence alignment through sequence weighting, positions-specific gap penalties and weight matrix choice, Nucleic Acids Research, 17L'A617>- 4680 (1994)) or BLAST® (Altschul SF, Gish W, et al, JMol. Biol, Oct 5;215(3):403-10 (1990)), a set of similarity search programs designed to explore all of the available sequence databases regardless of whether the query is protein or DNA. CLUSTAL W is available at http://www.ebi.ac.uk/clustalw/; BLAST is available at http://www.ncbi.nlm.nih.gov/BLAST/. A residue within a first protein or nucleic acid sequence conesponds to a residue within a second protein or nucleic acid sequence if the two residues occupy the same position when the first and second sequences are aligned. Table I provides illustrative representative alignments that can be used to identify conespondence among residues derived from related proteins and nucleic acids of different organisms. The sequence alignments illustrated in Table I were generated using CLUSTAL. Table I - Representative Sequence Alignments A. 16S rRNA Alignments

B. S18 Se uence Ali nments

C. Sll Sequence Alignments

Species Aligned Sequence

ESCHERICHIA_COLI -RARKRVRKQ- VSDGV 20

THERMUS_THERMOPHILUS KRQ- VASGR 8

CAULOBACTER_CRESCENT MAKEPA -RVKRRERKN- ITSGV 20

MESORHIZOBIUM_LOTI MAKEAA -RVRRRERKN- ISSGV 20

HAEMOPHILUS_INFLUENZ MAKTPV -RARKRVKKQ- WDGV 20

YERSINIA_PESTIS MAKAPI -RARKRVRKT- VSDGV 20

GEOBACILLUS_STEAROTH ARRTN -TRKRRVRKN- IDTGI 19

THERMUS_AQUATICUS MAKKPS . KKKVKRQ-- _VASGR 18

DEINOCOCCUSJRADIODUR MAKPTKG KAPRRSRRN 1SAGR 21

STREPTOMYCES_COELICO ---MPPKGRQGAAK KVRRKEKKN VAHGH 25

CLOSTRIDIUM_ACETOBUT MAVQKNKK TRRRKEKKN IEHGC 22

TREPONEMA_PALLIDUM ---MAVTKK RKEKKN VYEGN 1₇

LEPTOSPIRA_INTERROGA ---MADDKKSVKKE KKVKKKEKKI VPRGK 26

AQUIFEX_AEOLICUS MAKKK KKQKRQ- VTKAI 16

VIBRIO_CHOLERAE MAKQPT RARKRVRKQ- VADGV 20

SALMONELLAJENTERICA MAKAPV - CARKRVRKQ - -VSDGV 20

THERMOTOGA_MARITIMA MARKRGG SSKKQKKVS FDYGV 21

BACILLUS_HALOCURANS MAKKTN TRKRRQRKN-- VETGV 20

CYANOPHORA_PARADOXA ---MARQIKR --- SGTTKQKKN- IPVGV 21

BACILLUS_SUBTILIS -MAAARKSN- -- TRKRRVKKN IESGI 22

LISTERIA_INNOCUA ---MARKTN -TRKRRVKKN IESGI 20

STREPTOCOCCUS_PNEUMO MAKP --TRKRRVKKN IESGI 18

OENOTHERA_ELATA MAKSIPSAGLR- -LRLRLRR- NARRRSRKSTRK- IPKGV 35

SPINACIA_OLERACEA ---MAKPIP ---KIGSRR- NGRISSRKSARK-- 1PKGV 29

ZEA_MAYS MTKAIPKIGSRKKVRIGLRR- --NARFSLRKSARR ITKGI 37

ORYZA_SATIVA MTKAIPKIGSRRKVRIGLRR- NARFSLRKSARR ITKGV 37

PINUS_THUNBERGII_CHL ---MSKTIK - RIGSRRNEHR VLKGV 21

EUGLENOPHYCEAN_ALGA -- MAM 3

COMMON_TOBACCO -MAKAIP KISSRR-- NGRIGSRKGARR IPKGV 29

CHLAMYDIAJTRACHOMATI -MVKNQAQ--K KGVKRKQVKN IPSGV 23

HOMO_SAPIENS_MITOCHO -MEKRTWSSEVNGSSSGQVEVG- -HWRQSIYPPIPGEESSLRWAGKKF- EEIPI 50

HALOARCULA_MARISMORT -MSEE TEDI WGI 11

HALOBACTERIUM_SALINA -MADD -- TK -WGI 9

METHANOCOCCUS_JANNAS -MAEQ- KEK WGI 11

RATTUSJJORVEGICUS_S1 -MQVLT --KRYPKN CLLKVM 17

NEUROSPORA_CRASSA_S1 -MPPKKAAR PAQEN-ISLGPQIREGELVFGV 29

MELAN0GASTERJS14 -MAPRKAKV - QKEEVQVQLGPQVRDGEIVFGV 30

CRICETUSLUSJGRISEUS_ -MAPRKGKE -- - KKEEQVISLGPQVAEGENVFGV 30

HOMO_SAPIENS_S14 -MAPGKGKE KKEEQVINLGPQVAEGENVFGV 30

BRUCEI S14 -MS -- -KKQE-VKYYGSSAGKDQLVYGV 23

ESCHERICHIA_COLI 21 AHIHASFNNTIVTITDRQG-NALGWATAGGSGFRGSRKSTPFAAQVAAERCADAVKE-YGIKNLEVMVKG

THERMUSJTHERMOPHILUS 9 AYIHASYNNTIVTITDPDG-NPITWSSGGVIGYKGSRKGTPYAAQLAALDAAKKAMA-YGMQSVDVIVRG

CAULOBACTERJCRESCENT 21 AHVNASFNNTMITITDAQG-NTISWSSAGMMGFKGSRKSTPYAAQMAAEDAGKKAAE-HGVKTLEVNVSG

MESORHIZOBIUM_LOTI 21 AHVNSTFNNTMITITDAQG-NSIAWSSAGAQGFKGSRKSTPFAAQMAAEDVAKKAQE-HGMRMLEVEVCG

HAEMOPHILUS_INFLUENZ 21 RHIHASFNNTIVTITDRQG-NALAWATAGGSGFRGSRKSTPFAAQVAAERCAEIVKE-FGLKNLEVMVKG

YERSINIA_PESTIS 21 AHIHASFNNTIVTITDRQG-NALGWATAGGSGFRGSRKSTPFAAQVAAERCAEAVKE-YGIKNLEVMVKG

GEOBACILLUS_STEAROTH 20 AHIRSTFNNTIVTITDVHG-NALAWASAGSLGFKGSRKSTPFAAQMAAEAAAKASME-HGMKTVEVNVKG

THERMUS_AQUATICUS 19 AYIHASYNNTIVTITDPDG-NPIT SSGGVIGYKGSRKGTPYAAQLAALDAAKKAMA-YGMQSVDVIVRG

DEINOCOCCUSJSADIODUR 22 AYVHASYNNTIVTITDLDG-NSVAWSSGGTIGYKGSKKGTPYAAQLAAADAVKKAQTSFGMAAVDVIVRG

STREPTOMYCESJCOELICO 26 AHIKSTFNNTIVSITDPTG-NVISWASAGHVGFKGSRKSTPFAAQMAAESAARRAQE-HGMRKVDVFVKG

CLOSTRIDIUMJACETOBUT 23 AHIKSTFNNSIVTITDVNG-NALSWSSAGGLGFKGSRKSTPFAAQMAAETAAKTAME-HGLKSVDVFVKG

TREPONEMAJPALLIDUM 18 VYIQATFNNTIITVTDLQG-NALSWASSGGLGFNGAKKSTPFAAQTVAEAAVQKAQQ-CGLREVHVFVKG

LEPTOSPIRA_INTERROGA 27 VYITASFNNTIVTITDMAG-NTISWSTSGAMGFRGSKKSTPYAAQIAAGNAAEKAMDSAGLQEVDVMVSG

AQUIFEX_AEOLICUS 17 VHIHTTFNNTIVNVTDTQG-NTIAWASGGTVGFKGTRKSTPYAAQLAAQKAMKEAKE-HGVQEVEIWVKG

VIBRIO_CHOLERAE 21 AHIHASFNNTIVTITDRQG-NALAWATAGGSGFRGSRKSTPFAAQVAAERCAEMAKE-YGLKNLEVMVKG

SALMONELLAJENTERICA 21 AHIHASFNNTIVTITDRQG-NALGWATAGGSGFRGSRKSTPFAAQVAAERCADAVKE-YGIKNLEVMVKG

THERMOTOGAJMARITIMA 22 VHIKSTFNNTIITLTDKDG-NTLTWASGGTVGFEGTRKGTPYAAQLAADKVAREALR-MGIKKVDVLVKG 89

BACILLUSJHALOCURANS 21 AHIRSTFNNTIVTITDPHG-NAISWASAGALGFKGSRKSTPFAAQMAAETAAKAAME-HGMKSIEVSVKG

CYANOPHORAJPARADOXA 22 AHIQSTFNNTIISITSPTG-EVIAWASAGSSGFKGARKGTPFAAQTAAENSARQAME-QGMRQIEVIISG 89

BACILLUS_SUBTILIS 23 AHIRSTFNNTIVTITDTHG-NAISWSSAGALGFRGSRKSTPFAAQMAAETAAKGSIE-HGLKTLEVTVKG 90

LISTERIA_INNOCUA 21 AHIRSTFNNTIVMITDTHG-NALAWSSAGSLGFKGSRKSTPFAAQMAAESAAKSAQE-HGLKTLEVTVKG

STREPTOCOCCUS_PNEUMO 19 AHIHATFNNTIVMITDVHG-NAIAWSSAGALGFKGSRKSTPFAAQMASEAAAKSAQE-HGLKSVEVTVKG 86

OENOTHERAJ≤LATA 36 IHVQASFHNTIVTVTDVRG-RVISWSSAGTCGFKSTRKGTPFAAQTAAGDAIRPWD-QGMQRAEVRIKG 103

SPINACIAJOLERACEA 30 IHVQASFNNTIVTVTDVRG-RWSWASAGTCGFRGTKRGTPFAAQTAAGNAIRTWE-QGMQRAEVMIKG 97

ZEA_MAYS 38 IHVQASFNNTIITVTDPQG-RWFWSSAGTCGFKSSRKASPYAGQRTAVDAIRTV GLQRAEVMVKG 102

0RYZAJ3ATIVA 38 IHVQASFNNTIITVTDPQG-RWFWSSAGTCGFKSSRKASPYAGQRTAVDAIRTV GLQRAEVMVKG 102

PINUSJTHUNBERGIIJCHL 22 IYVQASFNNTIVTATDVRG-QVLSWSSAGACGFKGTRRGTPFAAQTAAENVIRALMD-RGMERVEVMISG 89

EUGLENOPHYCEAN ALGA 4 VYIKMSFHNTIVTVIDGRA-NVLSWCSSGVCKFKGRQKTTAFATKIVITRALKSVLE-RGFNGIDIKVSG 71

COMMON_TOBACCO~ 30 IHVQASFNNTIVTVTDVRG-RWSWSSAGTSGFKGTRRGTPFAAQTAAANAIRTWD-QGMQRAEVMIKG 97

CHLAMYDIAJTRACHOMATI 24 VHVKATFNNTIVTITDPAG-NVISWASAGKVGYSGSRKSSAFAATVAAQDAAKAAMS-SGLKEVEVGLKG 91

HOMOJSAPIENSJMITOCHO 51 AHIKASHNNTQIQWSASN-EPLAFASCGTEGFRNAKKGTGIAAQTAGIAAAARAKQ-KGVIHIRWVKG 118

HALOARCULAJMARISMORT 12 AHVHASFNNT11TITDQTGAETLAKSSGGTWKQNRDEASPYAAMQMAEWAEKALD-RGVEGVDVRVRG 80

HALOBACTERIUM_SALINA 10 AHVHASFNNTIMTVTDQTGAETLAKSSGGSWKQNRDEASPYAAMQMAEQLAEEVLD-QGIEKVHVRVRG 78

METHANOCOCCUS_JANNAS 12 VHIYSSYNNTIIHATDITGAETIARVSGGRVTRNQRDEGSPYAAMQAAFKLAEVLKE-RGIENIHIKVRA 80

RATTUS_NORVEGICUS_S1 18 DRYSAWRNMEQWMIPSLLRDVELMGYGGSVQDGAPDLYTYFTMLKSICVEVDHG-LLPREEWQAKVAG 86

NEUROSPORAJCRASSA~S1 30 ARIFASFNDTFVHVTDLSGRETTDRVIGGIKVKADRDESSPYAAMLAAQDVAARCKE-LGITALHIKIRA 98

MELAN0GASTER_S14 31 AHIYASFNDTFVHVTDLSGRETIARVTGGMKVKADRDEASPYAAMLAAQDVAEKCKT-LGITALHIKLRA 99

CRICETUSLUSJGRISEUS_ 31 CHIFASFNDTFVHVTDLSGKETICRVTGGMKVKADRDESSPYAAMLAAQDVAQRCKE-LGITALHIKLRA 99

HOMO_SAPIENS_S14 31 CHIFASFNDTFVHVTDLSGKQTICRVTGGMKVKADRDESSPYAAMLTTQDVAQRCKE-LGIIALHIQLRA 99

BRUCEI S14 24 VHIYASFNDTFVHVTDMSGRETFCKVTGGMKVKADRDESSPYAAMMAAQDWARCKE-CGINALHVKMRA 92 Species Aligned Sequence

ESCHERICHIAJOLI 89 129 THERMUSJTHERMOPHILUS 77 TG 119 CAULOBACTER_CRESCENT 89 PG 129 MESORHIZOBIUM LOTI 89 129

HAEMOPHILUS_INFLUENZ 89 PG 129 YERSINIA PESTIS 89 PG PGRESTI--RALNAAGFRITNITDVTPIPHNGCRPPKKRRV 129

GEOBACILLUSJSTEAROTH 88 PG 128 THERMUS AQUATICUS 87 TG 129

DEINOCOCCUS RADIODUR 91 SG 131

STREPTOMYCES COELICO 94 PG SGRETAI- -RSLQATGLEVGSIQDVTPTPHNGCRPPKRRRV 134

CLOSTRIDIUM ACETOBUT 91 PG 131

TREPONEMA PALLIDUM 86 PG IGRESAI--RMLGTMGLRVRSIRDITPIPHNGCRPRKTRRI 126

LEPTOSPIRA_INTERROGA 96 PG 136 AQUIFEX AEOLICUS 85 PG 125

VIBRIO CHOLERAE 89 PG 129

SALMONELLA ENTERICA 89 PG 129

THERMOTOGA MARITIMA 90 PG 130

BACILLUS HALOCURANS 89 PG 129

CYANOPHORA PARADOXA 90 PG 130

BACILLUS SUBTILIS 91 PG 131

LISTERIA INNOCUA 89 PG 129

STREPTOCOCCUS PNEUMO 87 PG 127

OENOTHERA ELATA 104 PG LGRDAAL- -RAIRRSGIRLSCIRDVTPLPHNGCMPPKKRRV 144

SPINACIAJOLERACEA 98 138 ZEA MAYS 103 AG SGRDAAL--RAIAKSGVRLSCIRDVTPMPHNGCRPPKKRRL 143

ORYZA SATIVA 103 AG SGRDAAL- -RAIAKSGVRLSCIRDVTPMPHNGCRPPKKRRL -- 143

PINUS THUNBERGII CHL 90 PG 130

EUGLENOPHYCEAN ALGA 72 PG 112

COMMON TOBACCO 98 PG -- - -LGRDAAL- -RAIRRSGILLTFVRDVTPMPHNGCRPPKKRRV 138

CHLAMYDIAJTRACHOMATI 92 132 HOMO SAPIENS MITOCHO 119 LG--- 159

HALOARCULA MARISMORT 81 PGGNLC 129

HALOBACTERIUM SALINA 79 PGGNLC 127

METHANOCOCCUS JANNAS 81 PGGSGC 129

RATTUS NORVEGICUS SI 87 NEGSEAENEAAETEEAEEDRLSEELDLEAQFHLHFSSLHHILTHLTQKAQEVTQKYQEMTGQVL 150

NEUROSPORA_CRASSA_Sl 99 TGGNG' 150 MELANOGASTER S14 100 151

CRICETUSLUS GRISEUS 100 TGGNRTKTPGPGAQSAL--RALARSGMKIGRIEDVTPIPSDSTRRKGGRRGRRL- -- 151

HOMO SAPIENS S14 100 123

BRUCEI S14 93 144

Introduction

Ribosomes are ubiquitous supramolecular complexes that are responsible for protein synthesis in all living cells. They contain large amounts of ribosomal RNA (rRNA), in addition to more than 50 different proteins. Unlike other cellular polymerases, their mechanism of action appears to be fundamentally based on RNA - i.e., they are ribozymes. A detailed knowledge of the three-dimensional structure of rRNA and proteins in the ribosome thus is essential for a molecular understanding of translation.

Understanding the structural basis for the functional capabilities of ribosomal RNA (rRNA) thus is essential for explaining why these ancient organelles use RNA, instead of protein, for the complex and biologically crucial task of translation. Bacterial and archaeal ribosomes are comprised of small (30S) subunits which contain 16S rRNA and about 20 proteins, and large (50S) subunits, which contain 23S rRNA, 5S rRNA and over 30 proteins. The complete 70S ribosome is formed by binding of the 30S subunit to the 50S subunit via a network of intermolecular bridges. The intersubunit space formed between the two subunits is occupied by the transfer RNAs (tRNAs), whose anticodons base pair to the mRNA codons in the 30S subunit, while their 3'-CCA ends reach into the peptidyl transferase center, the site of peptide bond formation in the 50S subunit. Uses of the Crystal Structure Coordinates of the 70S Ribosome

The 5.5 Angstrom structure of 70S ribosome we determined from T. thermophilus may be used as a model for rationally designing pharmacophores and/or candidate compounds, either de novo or by modification of known compounds. Pharmacophores and candidate compounds identified through the use of the crystal structure coordinates are useful for altering the rate of bacterial protein synthesis, and so have utility as antimicrobial agents, including antibiotics, and preservatives. Pharmacophores and candidate compounds may be determined according to any method known in the art, including the methods described in US Patent No. 5,888,738 to Hendry, and the methods described in U.S. Patent No. 5,856,116 to Wilson et al. the disclosures of which both are incorporated by reference in their entirety for all purposes.

The structure data provided herein may be used in conjunction with computer- modeling techniques to develop models of sites on the 70S ribosome selected by analysis of the crystal structure data. The site models characterize the three-dimensional topography of site surface, as well as factors including van der Waals contacts, electrostatic interactions, and hydrogen-bonding opportunities. Computer simulation techniques are then used to map interaction positions for functional groups including protons, hydroxyl groups, amine groups, divalent cations, aromatic and aliphatic functional groups, amide groups, alcohol groups, etc. that are designed to interact with the model site. These groups may be designed into a pharmacophore or candidate compound with the expectation that the candidate compound will specifically bind to the site. Pharmacophore design thus involves a consideration of the ability of the candidate compounds falling within the pharmacophore to interact with a site through any or all of the available types of chemical interactions, including hydrogen bonding, van der Waals, electrostatic, and covalent interactions, although, in general, and preferably, pharmacophores interact with a site through non-covalent mechanisms.

The ability of a pharmacophore or candidate compound to bind to the 70S ribosome can be analyzed prior to actual synthesis using computer modeling techniques. Only those candidates that are indicated by computer modeling to bind the target with sufficient binding energy (i.e., binding energy corresponding to a dissociation constant with the target on the order of 10^"2 M or tighter may be synthesized and tested for their ability to bind to the 70S ribosome and to inhibit ribosome function using binding assays or ribosome function assays known to those of skill in the art. The computational evaluation step thus avoids the unnecessary synthesis of compounds that are unlikely to bind the 70S ribosome with adequate affinity. A 70S ribosome pharmacophore or candidate compound may be computationally evaluated and designed by means of a series of steps in which chemical entities or fragments are screened and selected for their ability to associate with individual binding target sites on the 70S ribosome. One skilled in the art may use one of several methods to screen chemical entities or fragments for their ability to associate with the 70S ribosome, and more particularly with target sites on the 70S ribosome. The process may begin by visual inspection of, for example a target site on a computer screen, based on the 70S ribosome coordinates, or a subset of those coordinates, as set forth in Appendix I. Selected fragments or chemical entities may then be positioned in a variety of orientations or "docked" within a target site of the 70S ribosome as defined from analysis of the crystal structure data. Docking may be accomplished using software such as Quanta (Molecular Simulations, Inc., San Diego, CA) and Sybyl (Tripos, Inc. St. Louis, MO) followed by energy minimization and molecular dynamics with standard molecular mechanics forcefields such as CHARMM (Molecular Simulations, Inc., San Diego, CA) and AMBER (University of California at San Francisco).

Specialized computer programs may also assist in the process of selecting fragments or chemical entities. These include but are not limited to: GRID (Goodford, P.J., "A Computational Procedure for Determining Energetically Favorable Binding Sites on Biologically Important Macromolecules," J. Med. Chem., 28, pp. 849-857 (1985)); GRID is available from Oxford University, Oxford, UK; MCSS (Mirariker, A. and M. Karplus, "Functionality Maps of Binding Sites: A Multiple Copy Simultaneous Search Method," Proteins: Structure, Function and Genetics, 11, pp. 29-34 (1991)); MCSS is available from Molecular Simulations, Inc., San Diego, CA; AUTODOCK (Goodsell, D.S. and AJ. Olsen, "Automated Docking of Substrates to Proteins by Simulated Annealing," Proteins: Structure, Function, and Genetics, 8, pp. 195-202 (1990)); AUTODOCK is available from Scripps Research Institute, La Jolla, CA; DOCK (Kunts, I.D., et al. "A Geometric Approach to Macromolecule-Ligand Interactions, " J. Mol Biol, 161, pp. 269-288 (1982)); DOCK is available from University of California, San Francisco, CA; CERIUS II (available from Molecular Simulations, Inc., San Diego, CA); and Flexx (Raret, et al J. Mol. Biol 261, pp. 470-489 (1996)).

After selecting suitable chemical entities or fragments, they can be assembled into a single compound. Assembly may proceed by visual inspection of the relationship of the fragments to each other on a three-dimensional image of the fragments in relation to the 70S ribosome structure or portion thereof displayed on a computer screen. Visual inspection may be followed by manual model building using software such as the Quanta or Sybyl programs described above.

Software programs also may be used to aid one skilled in the art in connecting the individual chemical entities or fragments. These include, but are not limited to CAVEAT (Bartlett, P.A., et al. "CAVEAT: A Program to Facilitate the Structure-Derived Design of Biologically Active Molecules" In "Molecular Recognition in Chemical and Biological Problems," Special Publ, Royal Chem. Soc, 78, pp. 182-196 (1989)); CAVEAT is available from the University of California, Berkeley, CA; 3D Database systems such as MACCS-3D (MDL Information Systems, San Leandro, CA); this area is reviewed in Martin, Y.C., "3D Database Searching in Drug Design," J. Med. Chem., 35:2145-2154 (1992)); and HOOK (available from Molecular Simulations Inc., San Diego, CA).

As an alternative to building candidate pharmacophores or candidate compounds up from individual fragments or chemical entities, they may be designed de novo using the structure of a 70S target site, optionally, including information from co-factor(s) or known activators or inhibitor(s) that bind to the target site. De novo design may be included by programs including, but not limited to LUDI (Bohm, H.J., "The Computer Program LUDI: A New Method for the De Novo Design of Enzyme Inhibitors, J. Comp. Aid. Molec. Design, 6, pp. 61-78 (1992)); LUDI is available from Molecular Simulations, Inc., San Diego, CA; LEGEND (Nishibata, Y., and Itai, A., Tetrahedron 47, p. 8985 (1991); LEGEND is available from Molecular Simulations, San Diego, CA; and LeapFrog (available from Tripos Associates, St. Louis, MO).

The functional effects of known ribosome ligands also may be altered through the use of the molecular modeling and design techniques described herein. This may be carried out by docking the structure of the known ribosome ligand on a bacterial 70S ribosome model structure and modifying the shape and charge distrubution of the ligand to optimize the binding interactions with the 70S ribosome. The modified structure may be synthesized or obtained from a library of compounds and tested for its binding affinity and/or effect on ribosome function. Of course, where the crystal structure of a complex between a 70S ribosome or ribosome subunit and a ligand is known, comparisons between said complex and the 70S ribosome structures of the present invention can be made to gain additional information about alterations in ribosome conformation that occur upon ligand binding. This information can be used in design of optimized ligands. Antibiotics that interfere with ribosome function are especially well suited for the docking, co-crystallization, and optimization applications of the present invention. A list of these types of antibiotics may be found in Spahn and Prescott, J Mol. Med., 74: 423-439 (1996), which is incorporated by reference in its entirety for all purposes.

Additional molecular modeling techniques also may be employed in accordance with the invention. See, e.g., Cohen, N.C., et al "Molecular Modeling Software and Methods for Medicinal Chemistry," J Med. Chem., 33, pp. 883-894 (1990); Navia, M.A. and Murcko, M.A., "The Use of Structural Information in Drug Design," Curr. Opin. Biotechnol 8, pp. 696-700 (1997); and Afshar, et al. "Structure-Based and Combinatorial Search for New RNA-Binding Drugs," Curr. Opin. Biotechnol. 10, pp. 59-63 (1999).

Following pharmacophore or candidate compound design or selection according to any of the above methods or other methods known to one skilled in the art, the efficiency with which a candidate compound falling within the pharmacophore definition binds to the 70S ribosome may be tested and optimized using computational evaluation. A candidate compound may be optimized, e.g., so that in its bound state it would preferably lack repulsive electrostatic interaction with the target site. These repulsive electrostatic interactions include repulsive charge-charge, dipole-dipole, and charge-dipole interactions. It is preferred that the sum of all electrostatic interactions between the candidate compound and the 70S ribosome when the candidate compound is bound to the 70S ribosome make a neutral or favorable contribution to the binding enthalpy.

Specific computer software is available in the art to evaluate compound deformation energy and electrostatic interactions. Examples of programs designed for such uses include, but are not limited to Gaussian 92, revision C (Frisch, M.I., Gaussian, Inc., Pittsburgh, PA (1992)); AMBER, version 4.0 (Kollman, P.A., University of California at San Francisco, (1994)); QUANTA/CHARMM (Molecular Simulations, Inc., San Diego, CA. (1994)); and ^• Insight II/Discover (Biosym Technologies Inc., San Diego, CA (1994)). These programs may be run, using, e.g., a Silicon Graphics workstation, Indigo, 02-R10000 or IBM

RISC/6000 workstation model 550. Other hardware and software combinations may be used to carry out the above described functions, and are known to those of skill in the art.

Once a pharmacophore or candidate compound has been optimally selected or designed, as described above, substitutions may then be made in some of its atoms or side groups to improve or modify its binding properties. Generally, initial substitutions are conservative in that the replacement group will have approximately the same size, shape, hydrophobicity and charge as the original group. Components known in the art to alter conformation should be avoided in making substitutions. Substituted candidates may be analyzed for efficiency of fit to the 70S ribosome using the same methods described above. Once a candidate compound has been identified using any of the methods described above, it can be screened for biological activity. Any one of a number of assays of ribosome function known to those of skill in the art may be used. These include, but are not limited to: inhibition of bacterial growth, inhibition of in vitro protein synthesis using messenger RNA as a template, inhibition of the elongation phase of in vitro protein synthesis using polyU as a template, inhibition of GTP hydrolysis mediated by EF-G; activation of GTP hydrolysis mediated by EF-G.

Candidate compound interaction with the 70S ribosome also can be evaluated using direct binding assays including filter binding assays, such as are known to those skilled in the art. Binding assays may be modified to evaluate candidate compounds that competitively inhibit the binding of known ribosome binding compounds such as antibiotics. These and other assays are described in International Publication WO 00/69391, the entire disclosure of which is incorporated by reference in its entirety for all purposes. Compound Libraries for Screening Inhibitors and/or activators identified according to the methods of the invention may be provided from libraries of compounds available from a number of sources or may be derived by combinatorial chemistry approaches known in the art. Such libraries include but are not limited to the available Chemical Director, Maybridge, and natural product collections. In one embodiment of the invention libraries of compounds with known or predicted structures may be docked to the 70S ribosome structures of the invention.

The following examples are set forth so that the invention may be understood more fully. The examples are for illustrative purposes only and are not to be construed as limiting this invention in any manner. Example 1 - Crystallization and Structure Solution of the 70S Ribosome The three-dimensional structure of a functional complex of the 70S ribosome was determined at 5.5 Angstrom resolution using X-ray crystallography. Crystals were prepared essentially as described by Cate et al., 1999. Crystal preparation and calculation of the electron density maps and fitting of the maps proceeded as follows.

Crystals of Thermus thermophilus 70S ribosomes in a complex with a synthetic mRNA analogue and, tRNA^Met _f bound to the P and E sites were grown as described (Cate et al. 1999). Ribosomes were prepared from Thermus thermophilus HB8 lysate as described in Gogia, Z, Yusupov, M, et al, Mol Biol. (USSR) 20, 519 (1986). A 36-nt phage T4 gene 32 mRNA fragment (SEQ ID NO: 50) with a modified Shine-Dalgarno sequence and two other variant mRNAs (SEQ ID NOS: 51 and 52) were chemically synthesized (Dharmagon). tRNA_f ^Met and tRNA^Lys were isolated from E. coli (Subriden). An anticodon stem loop ("ASL") of tRNA^phe (19 nucleotides, ASL^phe) was synthesized by in vitro transcription with t7 polymerase. The RNAs were purified on denaturing gels, eluted, and precipitated with ethanol before use. To form a P-site ribosome complex, the shortened gene 32 mRNA and ASL ^heor tRNAf^Met were incubated at 37°C for 30 min in a solution containing 20 mM MgCl₂, 100 mM KCl, and 20 mM trie HC1 (pH 7.4) before ribosome crystallization (Yusupov, M.M., et al, Dokl Akad. Nauk. (USSR) 292, 1271 (1987); Yusupova, G. Zh, and Yusupov, M.M., et al, unpublished data. All ligands were present in a 1.1- to 1.5-fold stoichiometric excess over the concentration of ribosomes to form the complexes before crystallization. Crystals of Thermus thermophilus 70S ribosome complexes were grown by the vapor diffusion method in hanging and sitting drops. Crystals grew to maximum dimensions of 0.5 mm by 0.5 mm by 0.25 mm. Heavy atom derivatives were prepared by soaking crystals in solutions containing heavy-atom compound for 1 to five days. To obtain a ribosome complex with ASL in the P site and tRNA in the A site, crystals of the P-site complex (ribosome-mRNA-ASL^phe) were soaked in a solution containing tRNA ^Lys (2μM, Sigma) for 48 hours at room temperature. Crystals having tRNA_f ^Metin the P site diffracted at higher resolution as compared to those having ASL in the P site. As expected, there was variability in the quality of X-ray diffraction obtained from different crystals. 5.0 Angstrom resolution diffraction data could be obtained from tRNA_f ^Met P-site crystals using cryo- crystallographic techniques to minimize radiation damage to the crystal during data collection. The signal to noise properties of the diffraction data were optimized by moving the beam stop close to the crystal to minimize background scatter from air.

Crystals grew in space group 1422 with cell dimensions of a = b = 507.2 A and c = 803.7 A. Data were collected out to 5 A resolution. Structure factor amplitudes were measured at the Advanced Light Source (ALS), essentially as described (Cate et al. 1999). Phasing began using molecular replacement obtained from an electron microscopy-derived model to provide phases out to 25 Angstroms. These phases were extended to 12 Angstroms using heavy metal clusters. Structure factor phases determined experimentally from a crystal containing an anticodon stem-loop tRNA analogue in the P site ("ASL") (Cate et al. 1999) were used as a starting point for structure factor phasing of diffraction data measured from crystals containing tRNA^MeV in the P site. Additional MAD phasing using iridium hexamine was carried out to obtain phases for data to 7.5 Angstroms, and phase extension using solvent flipping produced the current 5.5 Angstrom electron density map. Phase extension to 5.5 A was carried out by density modification and solvent flipping in CNS (Brunger et al. 1998). The quality of the phases was confirmed by the electron density of the bound P tRNA, which provided an internal standard of known structure (Fig. 1). Using 70S complexes crystallized with and without tRNA bound to the A site, a 7 A Fourier difference map was obtained that provided the position of the A-site tRNA. Table II summarizes the crystallographic statistics and scaling. Table II. Crystallographic statistics and scaling.

Crystal: ASL P site No mRNA A site

High-resolution limit (A) 7.5 5 6.5 6.5

^■t^s m > 8.9 9.4 8.9 7.2

Mean l/σ (I) 3.1 (at 7.8 A) 3.3 (at 5.5 A) 4.4 (at 7.0 A) 3 (at 7.0 A)

Number of reflections

Unique 124,437* 209,044 95,127 95,671

Observational redundancy 4.4 2.8 3.6 2.3

Completeness, % 97.7 95.3 96.6 93.9

*Rsym = Σ l l - <I> l /∑ I

^Ri_so ⁼ Σ I F_PH - Fp> I /∑ F_fH, where FP_H and Fp are the structure factor amplitudes from the ASL-containing ribosome crystal and the P-site tRNA-containing ribosome crystal, respectively.

*χ², analysis, from 20 to 7.5 A, was taken from Scalepack (Otwinoski 1993).

^**The mean figure of merit, or mean cosine of the phase error, was calculated from experimental phases measured from the ASL-containing crystal (Cate et al. 1999). *Data set taken from the previously reported MAD phasing experiment (Cate et al. 1999).

At 5.5 A, the RNA backbones can be traced with high confidence, and proteins of known structure can be fitted readily to the electron density. Three-dimensional model renderings were generated using RIBBONS (M. Carson, Methods Enzymol. 277B, 493-505 (1997)), electron density maps with RIBBONS and with O (Jones, T.A., Zou, J.Y., et al, ACTA Crystallogr. A 47, 110 (1991)), and secondary structure diagrams with XRNA. Although final interpretation of the electron density maps was greatly facilitated by the availability of the high-resolution subunit structures (Ban et al. 2000; Schluenzen et al. 2000; Wimberly et al 2000), the_. quality of our maps was sufficient to allow a reasonable initial fit of the 16S rRNA chain (overall rmsd = 5.7 A) guided by biochemical and phylogenetic constraints but independent of any high-resolution structural information.

The 3 Angstrom structure of the 30S ribosomal subunit was docked onto the 70S 5.5 Angstrom resolution map we generated according to the following methods. The phosphate positions known from our 5.5 Angstrom resolution structure were used to align the phosphates of the 16S rRNA contained within the 30S structure determined by Wimberly et al. (2000), using an initial fit by eye which subsequently was refined using an ordinary least squares fitting algorithm. Such docking and fitting can be carried out, e.g., using MIDAS (University of California, San Francisco department of Biochemistry and Molecular Biophysics) running on an SGI 02 or Octane type machine.

Refinement of the docking was carried out by using the 3 OS structure as a rigid body to obtain the initial alignment. This was followed by successive iterations of breaking down the 30S structure into successively smaller components, eventually using each phosphate in the 16S rRNA as a pseudoatom to obtain the most precise fit between the high resolution structure of the 30S subunit and our 5.5 Angstrom 70S structure.

The Wimberly 30 S structure coordinates were obtained from the PDB (PDB ids 1FJF and 1FJG; MMDB ids 14321 and 14322). Because this 30S structure was determined from T. thermophilus, initial fits for the high resolution 30S structure to our 5.5 Angstrom were qualitatively good. After, fitting the backbone of 16S rRNA in our electron density map, high resolution structures of 30S subunits appeared (Wimberly et al. 2000; Schluenzen et al. 2000). Our model agreed more closely (overall r.m.s.d. = 6.9 A) with the structure of Wimberly et al. than with that of Schluenzen et al

Small subunit proteins were docked initially as rigid bodies using the coordinates for the individual proteins from the T. thermophilus 30S subunit structure (Wimberly et al. 2000). Structures for most of the T. thermophilus large subunit proteins are not known; therefore, the structures of proteins from the most closely related organisms were modeled, after deleting any extra residues.

Availability of the Haloarcula marismortui 50S subunit structure (containing 23S and 5S rRNAs) (Ban et al. 2000) facilitated fitting the 50S subunit portion of our electron density in regions that are conserved between the bacterial and archaeal structures; initial rigid-body docking of large fragments of the archaeal structure was followed by detailed fitting of smaller fragments and individual phosphates to our map. Representative structures used for docking include PDB id 1FFZ; MMDB id 14060 (with puromycin), PDB id 1FG0; MMDB id 14061 (with 13 bp minihelix puromycin compound, and PDB id 1FFK; MMDB id 14164 (50S alone).

Additional refinements between the high resolution 50S subunit structure and the 50S portion of our 70S model structure, carried out according to the same methods described below, were required because there are conformational differences between the 50S subunit when crystallized without the 30S subunit, but also because of phylogenetic differences between the structures of the 23 S rRNAs from Haloarcula marismortui and Thermus thermophilus. Conserved regions of primary and secondary structure were generally observed to fit well as between the 50S and 70S structures. In regions of obvious differences, especially those arising in phylogenetically diverse regions of the two structures, the Haloarcula structure was modeled onto the 70S T. thermophilus structure. Regions of phylogenetic differences among different ribosome structures are well known and are collected, e.g., at the website maintained by the lab of Robin Gutell, located at www.RNA.icmb.utexas.edu. Several regions in the 50S structure determined by Ban et al. (2000) were sufficiently disordered as to not be visible, yet could be visualized in the 70S 5.5 Angstrom map. Known secondary structure aspects of the rRNAs contained within the 50S subunit were easily fit into the 5.5 Angstrom electron density map. The 5S primary structure is 60% conserved between Haloarcida and T thermophilus, and so this region was easily fit. The remaining 40% of the 5S structure was modeled on a fragment of 5S solved from E. coli (PDB id 354D; MMDB id 6741), and this was used to model the Loop E region, containing the most significant differences between Haloarcula and T. thermophilus.

Atomic coordinates for the 70S ribosome 5.5 Angstrom model are contained in the PDB files attached to this specification as Appendix I. The components are identified as follows: File A includes coordinates for the 30S ribosome subunit and associated tRNA and mRNA molecules; File B includes coordinates for the 50S ribosome subunit; File C includes coordinates for the IF3 C-terminal domain docked to the 70S subunit; File D includes coordinates for the IF3 N-terminal domain docked to the 70S subunit; File E includes coordinates for Mk27, a 27 nucleotide synthetic mRNA modeled in the 30S subunit; File F includes coordinates for Mv36, a 36 nucleotide synthetic mRNA in the 30S subunit; and File G includes coordinates for Mf36, a 36 nucleotide synthetic mRNA in the 30S subunit. Where the coordinates have been deposited with the RCSB, a database ID for the file is indicated in Table VI (see Appendix I). Deposited coordinates may be accessed at, e.g., www.ncbi.nlm.nih.gov. Overall Structure of the 70s Ribosome

Figure 2 A shows the structure of the 70S ribosome in the "standard view" from the solvent face of the 30S subunit, showing its head (H), body (B), platform (P) and neck (N) features and their corresponding 16S rRNA (cyan) and protein (blue) components. Jutting out at the lower right is the "spur" of the 30S subunit, formed by helix 6 of 16S rRNA, which makes a crystal contact with the P site of another subunit in the recently reported 3 OS subunit structure (Carter et al. 2000). In this view, the positions of proteins S2, S3, S9, SIO and S14 in the head; S6, Sll and SI 8 in the platform; and S4, S5, S8 and 316 in the body can be seen. In the background, parts of the 50S subunit are visible in 'the "crown" view, with its 23S rRNA (gray), 5S rRNA (top; blue) and 50S subunit proteins (magenta). Protein L9 can be seen at the left, extending more than 50 A beyond the surface of the 50S subunit proper. On the upper left, LI and its 23S rRNA binding site protrude outside the profile of the 30S subunit, and protein LI 1 and its RNA and one of the L7 dimers make up the stalk at the upper right. From the right-hand side (Fig. 2B), the anticodon end of the A-site tRNA (gold) is visible in the near end of the subunit interface cavity, viewed through the large funnel-shaped opening where elongation factors EF-Tu and EF-G interact with the ribosome. One of the ribosomal structures that interacts with the G domains of the elongation factors is the sarcin- ricin loop (SRL) of 23 S rRNA, which is visible between the A-tRNA and protein LI 4. Also evident in the right-hand view are proteins S9, S12, S13, S19, S20, L3, L5, L6, L7, LI 1, L13, L14, L19, L22, L25 and L30, as well as the positions of proteins L21 and L32 (whose structures are not known), and the positions of electron density labeled LU, LV, and LX that we ascribe to as yet unidentified large subunit ribosomal proteins (which may include the three unassigned known proteins L31, L35 and L36). 5S rRNA (5S) is visible at the top of the 50S subunit, along with two of its binding proteins, L5 and L25.

The view from the back of the 50S subunit (Fig. 2C) reveals the locations of additional 50S subunit proteins L4, L15, L16, L21, L24, L27, L28, L29, L32, L33, L34, the third 5S rRNA-binding protein LI 8, and unidentified proteins LW and LY. The opening of the polypeptide exit channel (EC) is at the bottom of the back side of the 50S subunit, surrounded by proteins L22, L24 and L29 in addition to elements of domains I and III of 23 S rRNA.

In the left-hand view (Fig. 2D), close approach of the two subunits at the interface is much more evident. The platform of the 30S subunit, around proteins Sll, S6 and S15, contacts the 5 OS subunit near protein L2, mainly through RNA-RNA interactions and RNA- protein interactions involving proteins S15 and L2. The E-site tRNA (red) can be seen at the near side of the interface cavity, partly shielded from view by LI and its RNA binding site, which appear to block the path for its exit from the ribosome. In the top view (Fig. 2E), the orientations of all three tRNAs (A, gold; P, orange; E, red) in the interface cavity can be seen more clearly. Contact between the A-site finger (ASF) in 23 S rRNA and SI 3 in the head of the 3 OS subunit (bridge Bla) is evident, as is the close approach between proteins L5 and SI 3 (bridge Bib), whose electron densities merge to form the single protein-protein intersubunit bridge (see below).

Viewed from the interface (Figs. 2F, G), fewer proteins are visible on the 30S and 50S subunits, and they are located mainly around the periphery, leaving large exposed surfaces of ribosomal RNA. The three tRNAs are aligned on the 30S subunit with their anticodon ends bound in the RNA-rich groove between the head, body and platform (Fig. 2F). The rest of all three tRNAs, including their D stems, elbows and acceptor arms, interact with the 50S subunit. The acceptor arms of the A and P tRNAs point downward into the peptidyl transferase cavity, while the E-tRNA acceptor arm is directed into a separate cleft next to the LI ridge. The tRNA binding site neighborhoods are dominated by rRNA, as are the interface contact surfaces. Secondary and Tertiary Structural Domains of the rRNAs

The structures of the ribosomal RNAs have been the subjects of intensive investigation for more than twenty years. Their secondary structures (Figs. 3A, B) were first established by comparative sequence analysis (Woese et al 1980; Noller et al. 1981a), in which intramolecular base pairing was demonstrated by the existence of phylogenetic covariation of the paired bases, presently supported by 16S-like rRNA sequences from over 8000 different organisms and organelles, and over 1000 different 23S-like rRNA sequences (http://www.rna.icmb.utexas.edu ). All of the more than 60 phylogenetically predicted helical elements of 16S rRNA are found in the structure. Most of the individual helical elements of 16S rRNA stack coaxially with adjacent helices, as first observed in the structure of tRNA, forming a total of twenty longer, quasi-continuous helical arms.

The secondary structure of 16S rRNA falls into four recognizable domains, called the 5', central, 3'-major and 3'-minor domains (Fig. 3A; Woese et al 1980; Gutell 1994). A general sense of the three-dimensional fold of 16S rRNA emerged from early modeling studies (Stern 1988a; Brimacombe et al. 1988) based on chemical footprinting (Noller et al. 1990) and crosslinking (Mueller et al. 1995) experiments, as well as biophysical approaches such as immuno-electron microscopy (Stδffler-Meilecke et al) and neutron scattering (Capel et al 1987). Although there were differences in detail between the models deduced by different laboratories, there was general agreement that the 5' domain is located in the body of the 30S subunit, the central domain in the platform and the 3' major domain in the head of the particle (Noller et al 1981a). As observed in the structures of the isolated ribosomal subunits (Wimberly et al. 2000; Schluenzen et al 2000), the secondary structure domains of 16S rRNA (Fig. 3 A) do indeed correspond to three-dimensional domains that are nearly structurally autonomous (Fig. 3C). The 5' domain makes up the body, the central domain of the platform (anchored to the solvent face of the body by the long, coaxial 620 stem), the 3'- major domain the head and neck of the subunit, and the 3 '-minor domain the penultimate stem and adjacent 3 '-terminal helix. This organization immediately suggests that the domains are designed to move relative to one another during protein synthesis. In particular, the very minimal interaction between the head and the rest of the subunit is consistent with the proposed movement of the head during translocation (Serdyuk et al. 1992; Frank et al. 2000). The four domains converge near the geometric center of the subunit, next to the sites of its functional interactions with mRNA and tRNA, further suggesting coupling of inter- domain movement with biological function.

More than 130 individual helices predicted from comparative sequence analysis of 23S rRNA (Noller et al 1981b; Gutell et al 1993) are found in its X-ray crystal structure, forming forty coaxial arms. No electron density was found for a predicted Thermus-specific helix inserted around position 650 of 23S rRNA, relative to the E. coli secondary structure (http://www.rna.icmb.utexas.edu/). The 23S rRNA and 5S rRNA together form seven secondary structural domains (Fig. 3B). In contrast to the design of the 30S subunit, the domains of 23 S rRNA are extensively intertwined with each other, creating the single large, hemispherical domain that forms the body of the 50S subunit (Fig. 3D), as first noted for the H. marismortui 50S subunit (Ban et al. 2000). From the body project a number of molecular stalks, made up of RNA elements from domains II, IV, V and VI, some of which are extended coaxial helical arms and others of which are mushroom-like globular RNA domains tethered to the body of the subunit by helical stems. Some of the stalks form bridges with the 30S subunit, while others interact with the tRNAs and elongation factors; the stalks are likely to be dynamic elements of the 50S subunit, undergoing movement in connection with their various functional interactions, as discussed below. Differences Between the Conformations of 70S Ribosomes and Isolated Subunits

Comparison of the conformation of 16S rRNA in 70S ribosomes with that of the 30S subunit structure reported by Wimberly et al (Wimberly et al 2000) shows a non-uniform distribution of rmsd differences (Fig. 4A, B). Root-mean-square deviations of the positions of phosphorus atoms were calculated after carrying out least-squares superimpositions of the respective 16S and 23S rRNAs as follows. First, a distance matrix was calculated independently for each RNA coordinate set. Then a set of the 214 atoms whose intramolecular distance values varied the least between the two comparison molecules were used to superimpose the entire molecules by a least-squares fit, using the program MIDAS [T. E. Ferrin, C. C. Huang, L. E. Jarvis, R. Langridge, J. Mol. Graphics 6,13-27 (1988)]. The highest rmsd values (>10 A) are observed for the spur region (SP) in the lower left of the body; this difference can be explained by a crystal contact in which the spur helix binds to the P site of a symmetry-related subunit in the Wimberly et al. structure. The other major conformational differences (rmsds between 3.5 and 10 A) are localized to a few regions, including the penultimate stem (PS), the top of the platform and the head of the subunit. All of these features interact with the 50S subunit, as described below, suggesting that the observed differences may include conformational changes that occur upon subunit association.

Differences between the conformations of 23 S rRNA in T. thermophilus 70S ribosomes and H. marismortui 50S subunits (Ban et al. 2000) are summarized in Figures 4C and 4D. Features of 23S rRNA that were disordered in the 50S structure (yellow) include several of the protruding stalk elements, including the LI RNA and LI 1 RNAs, the A-site finger and the 1915 stem-loop. These elements are probably stabilized by interactions with the 30S subunit and with the tRNAs in the 70S ribosome complex. It is also possible that the inherent thermal stability of the Thermus ribosome contributes to the lower degree of disorder.

Many additional conformational differences with the Haloarcula 50S subunit are found (Figs. 4C, D). Some differences are explained by expected phylogenetic structural variation between corresponding regions of the bacterial and archaeal RNAs. There are examples of RNA helices and other features that are unique to the bacterial structure (Figs. 4C, D; cyan) and conversely, ones that are uniquely present in the archaeal structure (white). These phylogenetically variable features are located at the bottom and back surfaces of the subunit, remote from the subunit interface and functional sites. Protein L9 and the Apical Stem of Domain III

A major conformational difference is found in the apical stem region of domain III of 23S rRNA, centered at position 1495 in the bacterial RNA (Fig. 4C) and at 1597 in the archaeal numbering. In the Thermus ribosome, this helix (helix 58) folds back along the lower edge of the subunit, pointing to the left, where it interacts with protein L2; in the Haloarcula 50S structure, it takes a completely different path (Fig. 4E), diverging sharply around position 1478 (Haloarcula marismortui nucleotide 1581) to fold in the opposite direction, up and to the right, on the interface side of the subunit, placing the apical loop next to helix 34 of 23S rRNA, more than 50 A away from the position of the corresponding loop in the Thermus 70S ribosome.

There is reason to believe that this conformational difference may not be due to phylogenetic variation. First, the bases in the 1495 loop and the amino acids in L2 with which they interact in the Thermus structure are conserved, and identical in Haloarcula, inconsistent with the idea that the 1495 loop makes completely different interactions in the bacterial and archaeal ribosomes. This suggests that helix 58 is rearranged in one of the two structures. Another possibility, that the helix has different conformations in 5 OS subunits and 70S ribosomes, seems to be ruled out by the results of directed hydroxyl radical probing from protein L9 in E. coli 50S subunits (Lieberman et al. 2000). These results place the loop of helix 58 near helices 10 and 79, and near the internal loop at position 1580 of helix 54, all of which are close neighbors of helix 58 in the Thermus 70S structure, but remote from the position of helix 58 in the Haloarcula 50S structure. A likely explanation is that helix 58 is rearranged in the archaeal 50S subunit crystal structure.

These same probing experiments further suggest that protein L9, whose linker helix and C-terminal domain protrude far into the solvent from the left-hand side of the 50S subunit, is itself rearranged in the Thermus structure. According to calibration studies (Joseph et al. 2000), the strong hydroxyl radical cleavage from position 101 of L9 at nucleotides 165, 1495, 1580, and 2220 of 23S rRNA place it within 25 A of these targets; instead, these nucleotides, which are clustered together on the left-hand side of the subunit, are between 70 and 80 A away from position 101 of L9, a distance at which hydroxyl radical cleavage is virtually undetectable. We infer that the C-terminal domain of L9 must normally be located in the vicinity of the pocket formed between helices 10, 54 and 79 on the left-hand side of the 50S subunit, and that, under our crystallization conditions, it rearranges to form a crystal contact with the 16S rRNA of a neighboring ribosome (Fig. 4F). Structures of the Intersubunit Bridges

Intersubunit contacts were first visualized as discrete bridges in cryo-EM studies by Frank and co-workers (Frank et al 1995a). At 5:5 A, all of the molecular components involved in the intersubunit contacts can be identified, including two additional protein- containing bridges. As inferred from earlier chemical probing (Merryman et al 1999a; Merryman et al. 1999b) and modification-interference (Herr et al. 1979) studies, most of the bridge contacts involve rRNA, as summarized in Figure 5 A. Figure 5B shows the 3 OS bridge contacts, viewed from the interface, with the anticodon stem-loops of the A-, P- and E-tRNAs in their respective 30S subunit binding sites. The distribution of RNA-RNA vs. RNA-protein or protein-protein contacts is striking; the RNA-RNA contacts (red) are centrally located on the platform and penultimate stem, directly abutting the tRNA binding sites. In contrast, contacts involving proteins (yellow) are peripherally located, more distal from the functional sites. On the 50S subunit side (Fig. 5C), the RNA-RNA contacts are again central, forming a triangular patch across the front surface of the interface wall that separates the peptidyl transferase and E sites from the interface cavity. Interestingly, the RNA-RNA interactions exclusively involve RNA elements from domain IV of 23 S rRNA, except for a small RNA- RNA contact from helix 34 of domain II that makes up most of bridge B4 (Culver et al. 1999). The only other part of 23S rRNA involved in a bridge contact is the tip of helix 38 (the A-site finger), which forms the RNA-protein bridge Bla. The rest of the bridge interactions from the 50S subunit are made by proteins L2, L5, L14 and LI 9.

The molecular contacts forming the twelve intersubunit bridges (Fig. 5B, C) are summarized in Table III. Multiple contacts can be seen in the electron density map for many of the bridges, giving a total of more than 30 individual interactions. RNA-RNA contacts are dominated by minor groove-minor groove interactions, although major groove, loop and backbone contacts are also found. The bridge proteins make use of virtually all types of RNA features for recognition, including major groove, minor groove, backbone and loop elements.

Bridges Bla and Bib connect the head of the 30S subunit to the top of 50S subunit, crossing the interface directly above, and parallel to the A- and P-tRNAs (Fig. 2E). Bla, which has been called the 'A-site finger' (Frank et al 1995a) is mostly disordered in the Haloarcula 50S subunit structure (Ban et al. 2000). It consists of a long helical RNA arm (helix 38 of 23S rRNA) reaching from the right side of the central protuberance of the 50S subunit to the middle of the head of the 3 OS subunit, where its apical 890 loop contacts the conserved basic sequence around position 92 of protein S13. Bridge Bib is the sole protein- protein contact between the subunits. Helix 84 of 23S rRNA reaches part-way toward the head of the 30S subunit above the P-tRNA; the remaining distance is bridged by protein L5, which contacts the N-terminal tail of S13 from a 20-amino acid loop formed by residues 134- 153 of L5 (Haloarcula marismortui positions 109-127), which are also disordered in the H. marismortui 50S structure. Bridges B2a, B3, B5 and B6 (Fig. 5B, C) all involve interactions between the 50S subunit and the penultimate stem (helix 44) of 16S rRNA, the dominant structural component of the 3 OS subunit interface. Figure 5D shows the arrangement of the RNA elements forming these four bridges. At the top, bridge B2a is made by the 1914 loop of helix 69 of 23S rRNA, another feature that is disordered in the Haloarcula 50S subunit structure. It contacts the decoding site of 16S rRNA around position 1408, as predicted from cross-linking experiments (Mitchell et al. 1992) in the first of a series of three consecutive minor groove- minor groove interactions. In the next one (B3), helix 71 of 23 S rRNA contacts the penultimate stem at its two consecutive non-canonical A-G pairs around position 1418. Just below B3, a major groove contact is made by the minor groove of helix 64 of 23S rRNA, followed by the third minor-minor interaction (B6) formed by contact with helix 62. A further contact with the penultimate stem at bridge B6 is made by protein LI 9 (Fig. 5E). L14, which interacts with LI 9 by forming an intermolecular β-sheet, contacts the major groove side of the 345 loop of helix 14 of 16S rRNA to form bridge B8 (Fig. 5E). Helices 68 and 71 of 23S rRNA form a long, largely non-canonical coaxial arm that lies horizontally along the top of the interface wall of the 50S subunit, containing the 50S components of bridges B2b and B7a, in addition to the aforementioned B3 (Fig. 5C). Figure 5F shows the complex set of interactions that form B2b and B7a, viewed from the top of the platform. The electron density for bridge B7a suggests that A702, which is strongly protected from diethyl pyrocarbonate modification in 70S ribosomes (Merryman et al

1999b), makes an 'A-minor' contact (Ban et al 2000) with the minor groove of helix 68 of 23S rRNA. The two remaining protein-RNA bridges are shown in Figure 5G. Protein L2 makes two distinct contacts with 16S rRNA (B7b), at helices 23 and 24; L2 is also very close to protein S6 (not shown), and may make transient contacts with it during translation. Bridge B4 is primarily an interaction between protein S15 and the 715 loop of helix 34 of 23S rRNA, as shown previously (Culver et al 1999); the 715 loop also makes a modest RNA-RNA contact with helix 20 of 16S rRNA (Fig. 5G). Table III. Intersubunit Bridges.

Bridge Type 30S Subunit 50S Subunit

Bla Prot-RNA S13 92-94 H38-(L) 886-888

Bib Prot-Prot S13 N-term L5 134-153

B2a RNA-RNA H44(m) 1408-10,1494-5 H69(Lm) 1913-4,1918

B2b RNA-RNA H24(m,LM) 784-5,794 H67(m),H69(M) 1836-7,1922 RNA-RNA H45(LM,Lm) 1516-9 H71(M),H69(B) 1919-20,1932

B2c RNA-RNA H24(Bm) 770-1 H67(B) 1832-3 RNA-RNA H27(Bm) 900-1

B3 RNA-RNA H44(m) 1484-6 H71(m) 1947-8,1960-1

B4 RNA-RNA H20(m) 763-4 H34(Lm) 717-8 Prot-RNA S15 40-4, C-term H34(LB,LM) 713,717

B5 RNA-RNA H44(m) 1418-9 H64(m) 1768-9 RNA-Prot H44(B) 1420-2 L14 44-9 RNA-RNA H44(B) 1474-6 H62(Bm) 1689-90 RNA-RNA H64(m) 1989

B6 RNA-RNA H44(m) 1429-30,1474-6 H62(m) 1689,90,1702-5 RNA-prot H44(B) 1431 L19 (Hm24e:R44)

B7a RNA-RNA H23(L,m) 698,702 H68(m) 1848-9,1896

B7b RNA-Prot H23(M,m) 712-3 L2 162-4,172-4,177-8 RNA-Prot H24(M,m) 773-6 177-8,198-202

B8 RNA-Prot H14(LM) 345-7 L14 116-9

Bridges are numbered Bla, Bib, etc. as shown in Figs. 5B and 5C. rRNA contacts are to 16S rRNA for the 30S subunit and to 23S rRNA for the 50S subunit, listed by the number of the proximal helix (H44, etc.), numbered as shown in Figs 3A and 3B. rRNA nucleotide numbers are according to E. coli numbering. Molecular contacts are scored in parentheses as: M, major groove; m, minor groove; L, loop; B, backbone; Lm refers to the minor groove side of the loop, LB to the loop backbone, etc.

tRNA-Ribosome Interactions

Most important for understanding the translational mechanism is how the ribosome interacts with its substrates, the tRNAs. In addition to their well-known interactions with mRNA, via base pairing between the codons and anticodons, tRNAs also interact with the ribosome itself. These interactions not only help to stabilize the binding of tRNA to the ribosome, but are involved directly in functional processes such as discrimination mechanisms that increase the accuracy of aminoacyl-tRNA selection, maintaining the correct translational reading frame, translocational movement of tRNAs within the ribosome, and catalysis of peptide bond formation. Knowledge of the molecular contacts between tRNA and the ribosome thus provides a structural framework for elucidation of mechanisms for these processes. As predicted by many earlier studies (reviewed in Green et al, 1997), the tRNAs are mainly surrounded by elements of rRNA in the ribosome, most of which were identified in footprinting, cross-linking and directed hydroxyl radical probing studies

(Moazed et al. 1986b; Dδring et al. 1994; Moazed et al. 1989a). Not surprisingly, we find that the ribosome contacts all three tRNAs at universally conserved parts of their structures, so that all tRNAs can be bound in the precisely same way.

Figure 6 A shows the electron density of the A- and P-tRNAs bound to their respective codons, and Figure 6B shows the overall relative geometry of the A- P- and E-tRNAs and the mRNA as they are positioned in the 70S ribosome crystals. Their specific contacts with the ribosome indicate that they are in their "classical" (A/A, P/P and E/E), rather than hybrid binding states (Moazed et al. 1989b). All three tRNAs are shared between the two ribosomal subunits in a similar way; their anticodon stem-loops are bound by the 30S subunit, and contacts with the rest of the tRNA - D stem, elbow and acceptor arm - are made by the 50S subunit. The planes of the A- and P-tRNAs form an included angle of 26°, and the P- and E- tRNAs an angle of 46°. The closest approach between the backbones of the anticodon stem- loops of the A- and P-tRNAs is about 10 A, a surprisingly large distance, in view of the fact that these two tRNAs read adjacent codons on the mRNA.

The simultaneous reading of the two codons is accommodated by a kink in the mRNA backbone of about 45° between the A and P codons (Fig. 6B). The A- and P-fRNA backbones are closest at the acceptor stems, which approach within 5 A of each other. At the elbow, the bases D16 of A-tRNA and U47 of P-tRNA are actually within H-bonding distance of each other, although we are not aware of prior evidence that such an interaction takes place. The CCA tails of the A- and P-tRNAs converge, as expected, at their 3' ends in the peptidyl transferase site of the 50S subunit. The closest approach of the anticodon stem backbones of the P- and E-tRNAs is about 6 A, significantly closer than found for the A- and P-tRNAs. However, the elbow and acceptor arm of the E-tRNA are rotated significantly away from the P-tRNA, so that their respective 3' ends are nearly 50 A apart. The distances between corresponding positions of the three tRNAs is a measure of the magnitude of the movement of tRNA during translocation. Thus, the anticodon end of tRNA moves about 28 A between the 3 OS A and P sites, and 20 A between the P and E sites. Because of the rotation of the plane of the tRNA, the elbow moves through much larger distances of 40 and 55 A, as it transits from A to P to E.

As observed previously, the anticodon stem-loop (ASL) and P codon of P-tRNA are positioned by six sets of interactions (a-f) with the 3 OS subunit (Cate et al 1999). The structural features involved in these interactions are shown in Figures 6C and 6D, and summarized in Table IV. At the present resolution, actual atomic interactions are not resolved. However, known RNA stereochemistry, combined with the docked high-resolution structures, strongly constrains, for example, whether interactions with RNA involve the sugar-phosphate backbone or the bases, and in many instances, allows prediction of the chemical groups most likely involved.

Table IV. tRNA - Ribosome Contacts

interaction tRNA positions ribosome positions

P -tRNA a a.c.stem-16S (H30) 28-30 bk 16S (1229)bk a.c. stem- S13 S13 (116-120) b a.c. stem - 16S (L29-42) 40 bk 16S (1339) bk

40 bs 16S (1339) bs

41 bs 16S (1338) bs c a.c. loop - 16S (790 loop) 38 bk 16S (790) bk d a.c. loop - 16S (965 loop) 34 bk 16S (m²G966) bs a.c. loop - S9 35 bk S9 (R128) e P codon - 16S (decoding site) P codon 1 bk 16S (926)bs 16S (1498) bk f a.c. loop - 16S (decoding site) 34 bs 16S (1400) bs g D stem - 23S (H69) 12, 13 bk 23S (1908-9) bk 25, 26 bk 23S (1922-3) bk h T loop - L5 56-7 L5 (55-66) i ace. stem -23S (P stem H80) 3 bk 23S (2255-6) bk j ace. tail - 23S (P loop) 74 bs 23S (2252) bs k ace. tail - 23S (H93) 75 23S(2602)

1 ace. tail - 23S (L90-93) 76 23S(2585)

A -Trna a codon-anticodon helix - 34-35 bs 16S (530) bs 16S (530 loop) 36 bk 16S (530) bk b a.c. - 16S (H34) 34 bk 16S (1054) bs c a.c. stem -16S (965 loop) 40 bk 16S (955) bk a.c. stem -S13 40-41 bk S13(120-2) d a.c. loop - 16S (decoding site) 38 bk 16S (1493) bk A codon- 16S (dec. site) A codon 1 bk 16S (1493) bk e A codon - S 12 A codon 2,3 S12 (46-48) f D stem -238 (1169) 11, 12 23S (1914-5)

D stem junction-23S (H69) 25, 26 23S (1913-4) g D loop - 23S (A fϊnger/H38) D17 bs 23S (881-2) bk G19 bs 23S (882-3) bk T loop-238 (A finger/H38) 56 bk 23S (898-9) bk h T stem -23S(H89) 50-3 bk 23S (2470-2) bk 64-5 bk 23S (2482-4) bk i ace. stem-23S (H71) 72-3 23S (1942-3) j ace. tail-23S (H89) 74-6 bk 23S (2452, 2494) bk k ace. tail-23S (A loop) I 75 bs 23S (2553) bs

1 T stem-loop-L16 55,62 L16 (27,30)

E-tRNA a a.c. loop-16S (H29) 35, 36 bk 16S (1339, 1340) bk a.c. stem-16S (L29-42) 30 bk bk b a.c. loop-16S (H28) 34 bk 16S (1382) bk

C a.c. loop-16S (L28-29) 33 bk 16S (937) bk d a.c. loop-16S (790 loop) 37-38 bk 16S (788-9) bk e a.c. loop-16S (690 loop) 37 bs 16 (693) bs 38-39 bk 16S (694-5) bk f a.c. loop-S7 37 S7 (β- hairpin) 42 S7 (α-6) g D loop-23S (L76-77) 19 23S (2112-3) h T loop-23S (L76-77) 56 23S (2116-7) T loop-Ll 56-7 LI (124-8)

I T stem-Ll G53-C61 bp LI (52-4) T loop-Ll 55 bk LI (165-9) j ace. Stem-23S (H68) 2-71 bp 23S (1852-3) bs 71 bk 23S (1892) bk 3-5 bk 23S (1850-3) bk k ace. Tail-23S (H75) 73 bk 23S (2235) bk

1 ace. Tail-23S (H74) 76 bk 23S (2433-4) m acc. Tail-23S (Hll) 76 bs 23S (199) bs n ace. Tail-L33 73-74 L33

a.c, anticodon; ace, acceptor; D, dihydrouracil; T, thymidine; RNA contacts are indicated as bk, backbone; bs, base; bp, base pair. Where results are inconclusive, the designation is omitted. tRNA positions are numbered according to yeast tRNA^{p e}, rRNA positions according to E. coli.

The modes of binding of the anticodon stem-loop and its contacts are very similar to those previously observed for binding of helix 6 to the 30S P site (Carter et al 2000). All six of the 30S P-site interactions involve direct contacts with 16S rRNA, two of which (a and d) are bolstered by interactions with the extended C-terminal tails of proteins S13 and S9, respectively. The somewhat phylogenetically variable lysine-rich tail of S13 interacts with phosphate 36 of the P-tRNA. In contrast, the tail of S9 is precisely conserved, and its C- terminal arginine, which appears to interact with phosphate 35 in the anticodon of P-tRNA, is universally conserved. These same phosphates were identified in phosphorothioate- interference experiments to be important for binding to the 30S P site (Schnitzer et al. 1997). One of the earliest experiments implicating rRNA in ribosome function was the demonstration that kethoxal modification of a limited number of guanines in 16S rRNA caused loss of P-tRNA binding to the 3 OS subunit, (Noller et al. 1972). Of the five 16S rRNA bases that interact with the P-site mRNA-tRNA complex, G926, 2mG966, G1338, G1339 and C1400, no less than four are guanines, explaining the early findings. Moreover, all five bases were identified as P-site interactions based on chemical footprinting and modification-interference experiments (Moazed et al. 1986b; Ahsen et al. 1995; Moazed et al. 1990).

In addition, a set of interactions appears to stabilize P-site codon-anticodon pairing: the base G966, interacting with the anticodon backbone at position 34 of the tRNA, and the backbone of nucleotide U1498, interacting with the backbone of position 1 of the P codon, appear to clamp the codon and anticodon together. C1400 appears to stabilize the wobble base pair by stacking on base 34 of tRNA, an arrangement that was predicted by Ofengand and co-workers nearly twenty years ago, from photochemical crosslinking studies (Prince et al. 1982). Again, many of the bases identified by tRNA footprinting experiments (Moazed et al. 1986b; Moazed et al. 1990) are found to make interactions with the tRNA; some, however, including the "class III" bases (Moazed et al. 1987) are protected indirectly, presumably by tRNA-induced conformational changes. Two proteins, S9 and SI 3, interact with the P-tRNA, both via their extended, basic C-terminal tails, which interact with the anticodon stem-loop in a way that suggests that they function as sophisticated polyamines, bolstering the RNA-RNA interactions. The minor groove of helix 69 of 23S rRNA, which forms bridge B2a, interacts with the minor groove of the D stem of P-tRNA (Fig. 6E; interaction g), extending into the A site where its conserved loop interacts with almost the same features of the D stem of A-tRNA (Fig. 6K; interaction f), as well as forming the B2a bridge contact with the top of the penultimate stem (Fig. 5D). This complex set of interactions explains chemical footprinting results that showed partial protection of bases in the 1915 loop of helix 69 by the 30S subunit, which became complete upon binding of tRNA (Moazed et al. 1989a). At its elbow, a beta- hairpin loop of protein L5 (positions 54-66) interacts with the T loop of P-tRNA at the minor groove face of C56 (Fig. 6E; h). The CCA tail of the P-tRNA is positioned to allow the predicted C74-G2252 base pair with the 23S rRNA P loop (Samaha et al 1995), observed in the recent high-resolution structure of the archaeal 50S subunit complexed with substrate analogues (Nissen et al. 2000). In addition, the acceptor end is positioned by a backbone- backbone contact between the acceptor stem and the stem of the 23 S rRNA P loop (Fig. 6E; i), and interactions between the CCA tail and nucleotides A2602 and U2585, both of which have been implicated in the peptidyl transferase function of the large subunit (Moazed et al. 1989a; Barta 1984).

Recently, the atomic resolution structure of the Haloarcula 50S subunit has been solved in complex with the compound CCdAp-Puromycin (Nissen et al. 2000), which is believed to be a transition-state analog of the peptidyl transferase reaction (Welch 1995). This structure has led to a proposal for a mechanism for catalysis of peptide bond formation by the ribosome (Nissen et al. 2000). We have docked the peptidyl transferase region of the 50S subunit structure containing CCdAp-Puromycin, on the 70S ribosome structure, guided by superposition of surrounding elements of 23 S rRNA. An electron density map, truncated at 5.5 A resolution, was calculated for the Haloarcula 50S subunit complex, after removing the puromycin moiety, to allow for the fact that deacylated tRNA is bound to the P site in our structure. At 5.5 A resolution, most of the conformation of the rRNA backbone in the vicinity of the 3' -CCA end of P-site tRNA shows few discernible differences between the two structures. The few apparent differences are localized to the P loop and at or around positions 2451 , 2506, 2585 and 2602, which may move in a concerted way. In the 70S ribosome complex, the position of the 3' -CCA end of the P-tRNA, relative to nearby features of 23 S rRNA, appears to differ from that of the corresponding part of the transition-state analog, possibly due to the absence of an acyl group. The CCA end of P-fRNA shows a vertical displacement relative to the binding pocket in the two structures (Fig. 6F).

Two possible models could account for the differences seen between the experimental 70S electron density map (Fig. 6F) and the 5.5 A map calculated from the 50S structure (Fig. 6G). In one model, the CCA end is pulled up slightly in the binding pocket, accounting for the gap in density seen in the experimental map between A76 and the A2451 strand where continuous density is seen in the calculated map. A second model involves a deeper placement of C74 and C75 in the pocket, accompanied by a rotation of A76 towards U2585. The second model is also consistent with the gap in the density described above, but also explains new density appearing adjacent to U2585 in the experimental electron density of the 70S ribosome (Fig. 6F). Chemical protection experiments have shown that U2585 is strongly protected by binding either acylated or deacylated tRNA to the 50S P site but is unprotected when bound with tRNA missing its A76 (Moazed et al. 1989a). Interestingly, while the placement of A76 near U2585 involves a significant rearrangement of the CCA end of the model determined from the 50S subunit structure, the position of the ribose of A76 may not shift much at all in the binding pocket.

Surrounding the A-tRNA anticodon loop in the 30S subunit are G530, A1492 and A1493, the three universally conserved bases originally identified as A-site-specific features by chemical footprinting studies (Moazed et al. 1986b; Moazed et al. 1990) and shown to affect A-site binding by mutational and biochemical studies (Powers et al. 1990; Yoshizawa et al. 1999). All three bases are positioned close to the site of codon-anticodon interaction in the 30S A site (Fig. 6H, I; a,d). The RNA-protected Nl positions of bases A1492 and 1493 point away from the codon-anticodon base pairs, and are separated from them by the 16S rRNA backbone, when the 30S subunit A site is vacant (Wimberly et al. 2000), consistent with the electron density of the 70S ribosome in the absence of A-tRNA. In the presence of the aminoglycoside antibiotic paromomycin, the conformations of nucleotides 1492 and 1493 have been found to rearrange (Carter et al. 2000), raising the possibility that they may also rearrange in response to binding tRNA to the 30S A site. In the 7A Fourier difference map of the A-site tRNA bound to the 70S ribosome (Fig. 6J), a patch of negative electron density is seen at the position of bases 1492-1493, providing support for the possibility that they rearrange to interact with the first and second base pairs in the minor groove of the A-site codon-anticodon helix, as suggested by Carter et al. (Carter et al 2000). The Nl position of G530 is also protected upon A-tRNA binding (Moazed et al 1986b; Moazed et al 1990) and mutations of this base confer a dominant lethal phenotype and defective A-tRNA binding (Powers et al 1990). G530 is also positioned in the minor groove of the codon-anticodon helix, near the second and third base pairs. The bulged base C1054, mutations in which have been shown to suppress UGA nonsense mutations (Murgola et al 1988), projects toward the apex of the A-tRNA anticodon loop (Fig. 61; b).

Lysine 120 of protein S13 and phosphate 955 are both close enough to interact with the tRNA backbone around position 41 (Fig. 6H, I; c). The conserved lobe of S12, which bears the universal PNSA sequence around position 50, projects into the space between the 530 loop and the 1492-1493 strand of the decoding site (Fig. 6H; e), completing the floor of the 30S subunit A site. Mutations on the right-hand side of the lobe, facing the top of the penultimate stem at nucleotides 1492 and 1493 and the switch helix, (Lodmell et al 1997) at positions 910-912, confer restrictive (hyperaccurate) phenotypes (reviewed in Kurland et al 1990). These mutations could have the effect of widening the space between the 530 loop and 1492-3 strands, loosening the interactions between the tRNA- RNA complex and the 3 OS A site.

The elbow of A-tRNA interacts with bridge Bla (the A-site finger; H38) at its D and T loops (Fig. 6K; g), and with protein LI 6 (Noller et al. 1992). Protein LI 1 and its associated RNA near position 1067 of 23 S rRNA (H43; Ryan et al 1991) although not directly interacting with the A-tRNA, are close to its T loop and could contact it transiently with only modest movement of either the tRNA or 23 S rRNA. Electron density from protein LI 6 or an as yet unidentified r-protein partially occupies the position of the A-tRNA elbow (Fig. 6L), and so must move upon A-tRNA binding, possibly as part of the "accommodation" step (Pape et al. 1999). Helix 89 of 23S rRNA runs nearly parallel to the acceptor arm of the A-tRNA, making a minor-groove interaction (h) with the T stem at the top, and contacting the backbone of the CCA tail which lies across the major groove of its non-canonical helical extension (j) at the bottom. The CCA tail is also positioned by contact with the conserved 1942 loop, which tucks into the major groove at the end of the acceptor stem (i), and by the previously predicted base pair between C75 and G2553 of 23S rRNA (63), observed in the 50S crystal structure (Nissen et al. 2000).

The E-tRNA anticodon stem-loop is wedged between the head and platform of the 30S subunit, where it is surrounded by a dense system of molecular interactions (Fig. 6M), somewhat unexpected in view of the relatively weak binding of E-tRNA (Lill et al 1986) and the apparent absence of base protections in 16S rRNA attributable to E-tRNA binding (Moazed et al 1986b; Moazed et al 1990). Helices 28 and 29 of 16S rRNA as well its 690 and 790 loops contribute RNA contacts a-e (Fig. 6N). The C-terminal α -helix of protein S7 packs against the backbone of the anticodon stem, while the S7 β -hairpin is positioned at the Watson-Crick face of the E-tRNA anticodon (f). Although normal codon-anticodon interaction is absent, there may be contact between the second base of the E-tRNA anticodon and the mRNA. A possible role of S7 could be to disrupt codon-anticodon interaction in the 30S E site. Recent studies show that deletion of either the β-hairpm or C-terminal helix of S7 influences the efficiency and accuracy of EF-G-dependent translocation (K. Fredrick, unpubl.)

Protein LI and its binding region (H76-77) on 23 S rRNA interact with the elbow of E-tRNA (contacts g-i). The E-tRNA-protected bases G2112 and G2116 may stack on the tertiary G19-C56 base pair at the top of the tRNA elbow. The acceptor stem makes a minor- groove interaction with helix 68 of 23 S rRNA, which includes the backbone contacts with ribose 71 that have been shown by Joseph and co-workers to be essential for EF-G-dependent translocation (Feinberg et al 2001). In addition, the conserved A1853 may make an A-minor interaction with the 2-71 base pair. The CCA tail is buried in a deep pocket of the 50S subunit that is separate from the peptidyl transferase cleft, making contacts with helices 11, 74 and 75 of 23S rRNA and protein L33, and the E-tRNA-protected C2394 (Moazed et al 1989a).

Implications for the Mechanism of Translation

The structure of a complete ribosome provides the basis for understanding the mechanism of protein synthesis at the molecular level. As a molecular machine, the ribosome must have moving parts that enable its function (Spirin 1969). The translocation step of protein synthesis inescapably requires movements of 20 A or more by the tRNAs, as they move from the A to P to E sites. It seems unlikely that such movements would not be matched by corresponding structural rearrangements of the ribosome (Wilson et al. 1998). The hybrid states model, in which the tRNAs move independently with respect to the 30S and 50S subunits in two separate steps, carries the implication that the mechanism of translocation may involve relative movement of the 30S and 50S subunits, or of particular structural domains or substructures of the two subunits (Moazed et al. 1989b).

Figure 7A shows the overall relative geometry of the A-, P- and E-tRNAs and the mRNA as they are positioned in the 70S ribosome crystals. Their specific contacts with the ribosome indicate that they are in their "classical" (A/A, P/P and E/E), rather than hybrid binding states (Moazed et al. 1989b). The planes of the A- and P-fRNAs form an included angle of 26°, and the P- and E-tRNAs an angle of 46°. Simultaneous reading of the adjacent A and P codons is accommodated by a kink in the mRNA backbone of about 45° between the A and P codons (Fig. 7A). The distances between corresponding positions of the three tRNAs is a measure of the magnitude of the movement of tRNA during translocation. Thus, the anticodon end of tRNA moves about 28 A between the 3 OS A and P sites, and 20 A between the P and E sites. Because of the rotation of the plane of the tRNA, the elbow moves through much larger distances of 40 and 55 A, as it transits from A to P to E.

Our current understanding of the hybrid-states model (Moazed et al. 1989b) is shown schematically in Figure 7B. Experimental evidence from several laboratories over the past decade have led to the introduction of some modifications to the minimal model. First, the afore-mentioned crystallographic evidence necessitates participation of a 3 OS E site in the mechanism. Second, evidence for an "accommodation" step following release of EF-Tu (Pape et al 1999) raises the possibility that proof-reading of the incoming aminoacyl-tRNA could take place during this step; possibly, the accommodation process could involve regulation of peptidyl transferase activity, permitting only the cognate aminoacyl-tRNA to participate in peptide bond formation. Third, several lines of evidence (Green et al. 1998; M. Rodnina and S. Joseph, unpublished) have convincingly demonstrated that movement from the A/A to A/P and P/P to P/E states occurs sequentially, rather than concertedly, with peptide bond formation. Therefore, a separate state in which the peptidyl-tRNA occupies the A/A state has been introduced (Fig. 7B).

Extensive evidence has by now accumulated in support of the essential feature of the hybrid-states model, that the tRNAs move independently with respect to the two ribosomal subunits, first on the 50S subunit and then, on the 30S subunit (coupled to mRNA movement). Direct structural observation of the A/P and P/E states have been observed directly in cryo-EM reconstructions (Agrawal et al. 2000). The A/T state, in which the incoming aminoacyl-tRNA is still bound to EF-Tu, has also been observed by cryo-EM studies (Stark et al. 1997a).

Figure 7C shows a three-dimensional interpretation of the hybrid-states translocational cycle. Here, the orientations of the classical-states tRNAs (A/A, P/P and E/E) are represented by those that we have directly observed crystallographically. The positions of the A/P and P/E hybrid-states tRNAs were modeled starting with the classical-state tRNAs, fixing the positions of their anticodon ends, and rotating them as rigid bodies to dock their respective acceptor ends in the 50S subunit. The resulting models bear close resemblance to the low-resolution structures observed experimentally by cryo-EM (Agrawal et al. 2000). The A/T tRNA was modeled in two steps: First, the structure of EF-G (Czworkowski et al 1994) was docked on the 70S ribosome structure using constraints from footprinting and directed hydroxyl radical probing. Second, the structure of the EF-Tu-tRNA-GTP ternary complex (Nissen et al. 1995) was docked on EF-G by virtue of their homologous G domains. The result is again in good agreement with the position of the ternary complex determined by cryo-EM (Stark et al 1997a). A striking observation is that the distance traversed by the acceptor end of the aminoacyl-tRNA in going from the A/T to the A/A states is on the order of 70 A, roughly the overall dimensions of the tRNA itself.

Thus far, most of the evidence for movement has pointed mainly to the 30S subunit. Neutron scattering experiments, in which changes in the radius of gyration of the ribosome were observed between the pre-and post-translocation states, suggested movement of the head of the small subunit (Serdyuk et al. 1992). Cryo-EM comparison of ribosomes bearing mutations in the "switch helix" (helix 27) of 16S rRNA indicate conformational differences in the head, shoulder, platform and penultimate stem of the 3 OS subunit between the ram and restrictive forms (Gabashvili et al. 2000). Comparison of the conformation of 16S rRNA in the 70S ribosome with that of the separate 30S subunit (Fig. 3A, B) again shows differences that suggest mobility of the head, platform and penultimate stem regions of the small subunit. Recent cryo-EM studies (Agrawal et al. 1999b; Frank et al. 2000) indicate rotation of the entire 30S subunit by about 6° upon binding of EFG-GTP.

The hybrid-states implication that tRNA translocation may involve relative movement at the subunit interface was reinforced by the observation that many of the nucleotides implicated in tRNA-ribosome interactions by biochemical and genetic experiments are adjacent to nucleotides involved in subunit association (Merryman et al. 1999a, b). The crystal structure provides direct evidence for close proximity of the tRNA binding sites to interface contacts, and even shows that some of the bridges interact directly with the tRNAs. Moreover, there is evidence that some of these tRNA-bridge interactions are dynamic.

Knowledge of the 70S three-dimensional ribosome structure provides important clues to the mechanism of tRNA movement. The hybrid states model notion that the mechanism of translocation involves relative movement of the 30S and 50S subunits, or of particular structural domains or substructures of the two subunits (Moazed et al 1989b) is reinforced by the observation that many of the nucleotides implicated in tRNA-ribosome interactions by biochemical and genetic experiments are adjacent to nucleotides involved in subunit association (Merryman et al. 1999a; Merryman et al 1999b). The crystal structure in fact shows that the tRNAs directly contact intersubunit bridges, at least some of which are believed to be dynamic elements of the ribosome. For example, among the structural elements that are disordered in the high-resolution 50S subunit structure are the bridges B l a, B lb and B2a. Disorder is informative in that it identifies specific molecular features of the ribosome that are capable of independent motion, at least under conditions prevailing in the crystal, and so are candidates for participation in ribosomal dynamics. Figure 8 shows the features directly surrounding the A- and P-tRNAs at the subunit interface, viewed from the two opposite interface sides. The two tRNAs are sandwiched between bridges B 1 b and B 1 b at the top, and B2a at the bottom. The intersubunit contacts for all three of these bridges are disordered in the 50S crystal structure (Ban et al. 2000), suggesting that all three are dynamic elements. On the 30S side (Fig. 8B), the tRNAs are sandwiched between the head and the tops of the penultimate stem and platform, all of which show conformational differences between the free 30S subunits and 70S ribosomes (Yusupov et al. 2001), again suggesting that they are capable of movement during translation. Moreover, the fact that these potentially dynamic elements all interact with each other across the subunit interface points to the likelihood that their respective movements are coordinated. Thus, movement of bridges B 1 a and B 1 b would be coupled to rotation of the head, and movement of bridge B 2 a to movement of the penultimate stem and platform. In fact, low-resolution cryo-EM images of the pre- and post-translocation states of E. coli ribosomes (Agrawal et al 1999b) are consistent with such a coordinated movement.

A potentially important clue to the mechanism of translocation comes from tRNA modification-interference studies by Feinberg and Joseph (Feinberg et al 2001). Their studies show that introduction of a single 2'-0-methyl group at position 71 of P-tRNA abolishes EF-G-dependent translocation. Interestingly, the sole interaction between the ribosome and position 71 of tRNA occurs in the 50S E site, indicating that the effect of the methyl group must be on the P/E state. This finding is consistent with a kinetic analysis that has shown the importance of hybrid states formation for EF-G-dependent translocation (Semenkov et al. 2000). The mechanism by which ribose 71 methylation inhibits translocation must be indirect, since the nearest approach of EF-G is about 70 A away, and its catalytic center is over 100 A away. One possibility is that the effect is mediated through 23 S rRNA. Ribose 71 contacts helix 68 of 23S rRNA, which is at the far left end of the lateral arm of domain IV that lies horizontally across the top of the subunit interface surface of the 50S subunit (Fig. 8A). The lateral arm is a continuously coaxially stacked system of canonical and non-canonical helices that traverse the interface. Its far right-hand end terminates in a hairpin loop that makes an A-minor interaction with the stem of the A loop. The single-stranded loop at the base of the A loop in turn interacts with the minor groove of the sarcm/ricin loop, which has been directly implicated in the GTPase function of EF-G (Hausner et al. 1987). In addition, helix 69, which directly contacts both the A- and P- tRNAs in their respective D stems, is connected to the conserved, non-canonical helix in the middle of the lateral arm of domain IV (Fig. 8A). These structural clues present a circumstantial case for the involvement of specific elements of ribosomal RNA in the mechanism of translocation.

Among the structural elements that are disordered in the 50S subunit structure are the bridges Bla, Bib and B2a. The disorder is informative in that it identifies specific molecular features of the ribosome that are capable of independent motion, at least under conditions prevailing in the crystal, and so are candidates for participation in ribosomal dynamics. Bla and Bib connect the central protuberance of the 50S subunit to the head of the 30S subunit (Figs. 2E, 5B, 5C; Table III), an independent structural domain which has repeatedly been implicated in ribosomal dynamics, as discussed above. The 50S contacts for the two bridges are the 890 loop of helix 38, and the 134-153 loop of protein L5, both of which are disordered in the 50S subunit electron density map (Ban et al 2000), and are thus flexible. Bridges Bla and Bib contact the conserved elbow regions of the A-and P-tRNAs, respectively, which undergo the largest movement (-40-50 A) during translocation. Helix 38 of 23S rRNA, around its conserved internal loop at positions 882/898, interacts with the D and T loops of A-tRNA, and protein L5 interacts with the T loop of P-tRNA via the conserved β -hairpin centered on residue 80. Interestingly, Bla and Bib are also the bridges most strongly affected by the EF-G-dependent intersubunit rotation observed in the above-mentioned cryo- EM studies (Frank et al. 2000). Near their junctions with the body of the 50S subunit, these two bridges are straddled by 5S rRNA, which might in some way help to coordinate their movement.

The most intriguing of the flexible bridge elements is the centrally located B2a, formed by interaction of the universally conserved 1915 loop of helix 69 of 23 S rRNA with the top of the penultimate stem (helix 44) of 16S rRNA at the base of the decoding site, where codon-anticodon interactions take place. The helix 69 stem-loop also contacts the A- and P-fRNAs, its loop interacting simultaneously with the penultimate stem of 16S rRNA and with the minor groove of the D stem of A-tRNA, while the minor groove of its stem contacts the minor groove surface of the D stem of the adjacent P-tRNA. The disorder of helix 69 in the 50S subunit structure can be explained by the absence of any direct stacking or other packing interactions with the 50S subunit, and its connection to the rest of 23S rRNA by only a single-stranded loop, to the conserved lateral arm of domain TV of 23 S rRNA (which, in turn, embodies bridges B2b, B3 and B7a; Fig. 5C).

Continuous coaxial stacking of the lateral arm includes a non-canonical helix that occupies nearly a whole helical turn in the highly conserved region separating the Watson- Crick helices 68 and 71 (bridges B2b and 133) just below and directly parallel to helix 69. In this crucial central region of the interface, it is not difficult to see how the movement of tRNA could be coupled to perturbation of the interface contacts at bridges B2a, B2b and B3, and potentially to conformational rearrangement of the non-canonical helical segment of the lateral arm. In the post-translocation state, directed hydroxyl radical probing has placed helix 69 in proximity to the tip of the functionally dynamic domain IV of elongation factor EF-G (Wilson et al 1998), which is believed to mimic tRNA and has been implicated in the mechanism of EF-G-catalyzed tRNA movement (Nissen et al. 1995).

Interaction of the 1915 loop of helix 69 with the minor groove of the D stem of A-site tRNA suggests a possible explanation for the mechanism of action of the Hirsch suppressor (Hirsch 1971), one of the more puzzling tRNA nonsense suppressor mutations, consisting of an A to G mutation at position 24 in the D stem of tryptophan tRNA. A24 is base paired to Ul 1, which is nearly always a pyrimidine, whose 02 position projects into the minor groove of the D stem where it is within contact range of the 1915 loop. Creation of a G24-U11 wobble pair could thus hinder the accessibility of the pyrimidine 02 from the minor groove side. Dahlberg and co-workers have discovered that mutation of the nearby C1914 to U confers a nonsense- suppressor phenotype (O'Connor et al. 1995). Thus, this unanticipated bridge B2a-tRNA interaction may play an important role in translational fidelity. The other bridges implicated in ribosomal function involve the penultimate stem

(helix 44), switch helix (helix 27) and the platform (helices 23 and 24) of 16S rRNA. These three features contain five of the six class III sites, whose interesting behavior was identified in earlier chemical probing experiments (Moazed et al. 1987). These bases are all protected independently by tRNA, 50S subunits or certain antibiotics. The observation that all three kinds of ligand were independently able to protect these bases, led to the conclusion that their protection must be caused by ligand-induced conformational changes rather than direct contact between the bases and ligands. Indeed, the structural results show that none of these bases make direct contact with the 50S subunit, tRNA or antibiotics (Carter et al. 2000; Fourary et al 1996) . Three class III sites (A909, A1413, G1487) are found at the contact surface between the internal loop of the switch helix with the minor groove of the penultimate stem, where A909 makes an A-minor interaction with the non-canonical A1413- G1487 base pair (Wimberly et al 2000).

The reactivities of the Nl positions of all three purine bases in vacant 30S subunits indicates that interaction with tRNA, 50S subunits or streptomycin or the neomycin-related antibiotics induces formation of this interhelical base-triple interaction. Protection by subunit association can be explained by the bridge interactions B2a and B3, which directly flank the 1413-1487 pair, and B2c which involves the 900 loop of the switch helix. Protection by tRNA and antibiotics is consistent with binding of the A- and P-tRNAs and drugs to the decoding site at the top of the penultimate stem. The two class III bases in^'the 790 loop are protected by their interactions with the 16S rRNA backbone in the decoding site at positions 1497-1498, next to the P-site codon-anticodon interaction. This interaction appears to be stabilized upon subunit association by contact of helix 24 of 16S rRNA with the 50S subunit in the adjacent bridge B2b, and as a result of tRNA binding by backbone-backbone interactions between positions 790-1 and nucleotides 38-9 in the P-tRNA anticodon stem- loop. The sixth class III base is A1394, in the neck of the subunit (helix 28), in which a hydrogen bond is formed between the Nl position of A1394 and the 2'-hydroxyl of the decoding site nucleotide A1500 (Wimberly et al. 2000). The global result of the class III conformational changes appears to be an overall tightening of the base of the decoding site, in the channel where the mRNA is bound, and where the A- and P-site codon-anticodon interactions take place, which could help to explain the miscoding effects of streptomycin and the aminoglycoside antibiotics.

Intramolecular movement in 16S rRNA, embodied in the class III conformational changes, can be linked to at least one mobile element of 23 S rRNA, the conserved 1915 stem- loop (helix 69), and the potentially mobile non-canonical helix in the middle of the lateral arm of domain IV, which is flanked by bridges B2a, B2b, B2c and B3. As just discussed, all four of these bridges are implicated in 50S-induced conformational changes in 16S rRNA that are manifested by the class III protections. It would not be surprising to find that these same conformational changes, which are also induced in 16S rRNA by tRNA and mRNA interactions in the decoding site of the 3 OS subunit, could reciprocally affect the conformation of this interface region of 23 S rRNA, via the same set of bridge interactions. This could have interesting implications for the mechanism of translation, since the lateral arm of domain IV packs directly against the 2600 stem-loop (helix 93) and the A loop (helix 92) of 23 S rRNA, both of which are directly involved in interactions in the peptidyl transferase center (Nissen et al. 2000; Moazed et al. 1989a; Kim et al 1999; Moazed et al.

1998). Furthermore, the 2563-4 loop at the base of helix 92 interacts directly with the base of helix 95, the sarcin-ricin loop, which is directly implicated in the activities of elongation factors EF-Tu and EF-G. Finally, the far left-hand end of the lateral arm of domain IV, near bridge B7a, makes interactions with the acceptor end of the E-tRNA that have been shown to be crucial for EF-G-dependent translocation (Feinberg, J.S. and Joseph, S., personal communication). Knowledge of the complete structure of the ribosome complexed with mRNA and tRNA now provides the possibility to test these and other specific molecular models for the mechanism of translation. Example 2 - The Path of Messenger RNA Through the Ribosome Introduction

The path of the mRNA in the ribosome was mapped for the first time, by X-ray crystallography. Using diffraction data from crystals of 70S ribosomal complexes containing bound tRNAs and either a model mRNA fragment or no mRNA at all (Belitsina et al. 1981), we calculated Fourier difference maps of the bound mRNA. Together with the positions of the A- and P-site codons bound to their respective mRNAs in 70S complexes described above, we were able to describe the complete path of the mRNA through the ribosome, at 7 A resolution. The mRNA is threaded through a channel that wraps around the neck of the 3 OS subunit, confirming the general features of the previous models (Frank et al 1995b; Shatsky et al 1991). The locations in the ribosome of the Shine-Dalgarno and downstream regions of the mRNA flanking the A and P sites have implications for translational initiation, frame- shifting and-other functional interactions of mRNA. Unexpectedly, a model mRNA, based on gene 32 mRNA forms an electron-dense mass, most likely resulting from formation of a small hairpin loop by intramolecular base pairing of the mRNA, that appears to mimic binding of the anticodon loop of tRNA to the A site. Finally, the arrangement of ribosomes around the crystallographic four-fold axis permits direct threading of the mRNA from one ribosome to the next, suggesting how ribosomes may pack in polysomes to make efficient use of shared mRNA and tRNAs. Experimental Model mRNA Constructs

Model mRNAs were based initially on the phage T4 gene 32 mRNA. For all three mRNAs (Fig. 9), the Shine-Dalgarno pairing was increased to allow eight potential base pairs with 16S rRNA, and a GGC sequence added to the 5' end to facilitate transcription by T7 RNA polymerase. The mRNA samples used in these studies were made by solid-phase synthesis (Dharmacon, Inc., Boulder, CO), and gel-purified prior to use in crystallization. Crystallization, Data Collection and Model Fitting

Thermus thermophilus 70S ribosomes were prepared and co-crystallized with purified E. coli initiator tRNA (Subriden, Rollingbay, WA) and MK27 (SEQ ID NO: 52), MF36 (SEQ ID NO: 51) or MV36 (SEQ ID NO: 50) mRNAs (Dharmacon), or without mRNA, using the same conditions reported previously (Cate et al. 1999; Yusupov et al 2001). Diffraction data were collected using synchrotron radiation, as previously described (Cate et al 1999), and processed using Scalepack and Denzo (Otwinowski, 1993). Fourier difference maps were calculated from measured native amplitudes (Table V) and previously calculated structure factor phases (Cate et al. 1999; Yusupov et al. 2001) using the CCP4 suite of programs (1994). mRNA models were fitted using O (Jones et al 1997), and molecular structure figures were rendered using Ribbons (Carson 1997). Table V: Crystallographic Data"

Data set (model mRNA) no mRNA MK27 MF36 MV36 High-resolution limit (A) 6.5 5.6 5.0 7.0

R * 8.9 12.4 9.4 8.8

Mean I/σ(I) 2.6 at 6.5 A 2.1 at 5.6 3.3 at 5.5 2.3 at 7.0

Number of reflections

Unique 95,127 1 15533,,662277 2 20099,,004444 7 733,,114466

Observational redundancy 3.6 3 3..00 2 2..88 3 3..66

Completeness (%) 96.7 9 977..77 9 955..33 8 899..55

^a Crystals of ribosomal complexes were prepared as described in Methods, using the model mRNAs MK27, MF36 and MV36 (Fig. 1). All data were collected at beamline 5.0.2, at the Berkeley Center for Structural Biology, Lawrence Berkeley National Laboratory.

^*R_sym = Σ | I - <I> I | Σ I

RESULTS

The model mRNA MF36 was based on phage T4 gene 32 mRNA (Fig. 9), except that the potential for pairing of its Shine-Dalgarno sequence was increased to eight base pairs by extending its complementarity to the 3' tail of 165 rRNA. For the MV36 (SEQ ID NO: 50) and MK27 (SEQ ID NO: 52) mRNAs different coding and downstream regions were also introduced (Fig. 9). Complexes containing Thermus thermophilus 70S ribosomes, mRNA fragments and either full-length tRNA or an anticodon stem-loop (ASL) bound to the ribosomal P site were co-crystallized as described (Cate et al. 1999; Yusupov et al. 2001). Similar co-crystals containing 70S ribosomes and initiator tRNA, but lacking mRNA

(Belitsina et al. 1981) were prepared under the same conditions. Data were collected using synchrotron radiation, and previously derived structure factor phases (Cate et al. 1999; Yusupov et al 2001)) were used to compute Fourier difference maps (Table V).

Figure 10A shows the 7 A Fourier difference map computed for the MK27 mRNA fragment (SEQ ID NO: 52) using data collected from crystals containing two types of ribosomal constructs. In one construct, 70S ribosomes were bound with the MK27 mRNA (SEQ ID NO: 52) and initiator tRNA; the other construct was identical, except that mRNA was omitted. Pseudoatom models for the mRNA 27mer and the 3'-terminus of 16S rRNA, as well as the previously - determined models for the A and P codons (Yusupov et al. 2001), are shown superimposed on the difference map. The positions of the A- and P-codons provide a close check on the register of the central part of the mRNA model, while the resolution of the difference map itself allows fitting the rest of the mRNA with a precision of about +/- 1 nucleotide.

A pronounced cylinder of electron density is seen at the 5' end of the mRNA, whose dimensions are in good agreement with the predicted eight base-pair Shine-Dalgarno helix. A gap of about four nucleotides in the electron density is seen at the position of the P codon and its 5' flanking nucleotide (mRNA positions -1 to +3). This can be explained by the folding back of the 3' tail of 16S rRNA in the absence of mRNA, as found in the high- resolution structure for the T thermophilus 30S subunit (Wimberly et al. 2000); binding of the tail of 16S rRNA to the P codon position of the ribosome results in subtraction of the P codon from the mRNA difference map. An additional small gap is found at position -4 of the mRNA, which may be due to local disorder. The location of the A codon is close to that found in the presence of A-tRNA, even though A-tRNA was absent in these complexes. At its 3' end, the MK27 (SEQ ID NO: 52) difference density terminates in good agreement with the predicted position of the 3' end (position +12) of the mRNA model.

The difference map for the MK36 mRNA (SEQ ID NO: 50) resembles that of the MK27 mRNA (SEQ ID NO: 52), except at its 3' tail and in the A codon region, where a cylinder of density overlapping with the position normally occupied by the A-tRNA (Cate et al 1999; Ogle et al. 2001; Yusupov et al. 2001) appears (Fig. 10B). This unexpected feature can be explained by intramolecular base pairing of-complementary sequences in-the gene 32 mRNA (positions +4 to +7 and +12 to +15 of the MF36 mRNA (SEQ ID NO: 51)(Fig. 9). This feature is absent in the difference map for MK-27 (SEQ ID NO: 52)(Fig. 10 A), in which the self-complementary sequences were replaced by poly(A). A four base-pair stem modeled from a tetraloop-containing helix (13) can be accommodated in the extra difference density (Fig. 10B). Modeled in this way, the 3' end of the MF36 mRNA (SEQ ID NO: 51) terminates close to the end of the strongest part of the electron density (Fig. 10B). Weaker density can be seen extending about six nucleotides further, suggesting that the unfolded form of the MF36 mRNA (SEQ ID NO: 51) is also present, but at lower occupancy. The weaker density extends to about position +17, implying that the very 3' end of the mRNA chain (nucleotides +18 through +21) is disordered in the unfolded mRNA conformer. The mRNA hairpin feature occupies the position of the anticodon stem-loop (ASL) of the A-site tRNA (Cate et al. 1999; Yusupov et al. 2001), as shown in Fig. IOC. The striking coincidence of these two structures suggests that the mRNA hairpin may be designed to mimic the A-site ASL, possibly playing a role in initiation of translation of gene 32 mRNA. Figure 11A shows the path of the mRNA in the context of the complete 30S ribosomal subunit of the 70S ribosome, as viewed from the subunit interface. The mRNA passes through upstream and downstream tunnels to access the interface, where -only about eight nucleotides (-1 to +7), centered on the junction between the A and P codons, are exposed. Binding of mRNA to the 3 OS subunit during translational initiation requires opening one or both of the tunnels, (which are closed non-covalently), depending on the length of the upstream leader, since it has been shown by Bretscher (Bretscher, 1968) that the ribosome is able to initiate translation on a circular message. The contact point between the head and body has been described as a potential "latch", the closing of which was proposed to provide a geometry that guarantees processivity, provide directionality and prevent dissociation (Schluenzen et al. 2000). The boundaries of the ribosomal contacts with the mRNA (-15 to +16) are within experimental error of those predicted (-16 to +16) by Steitz (Steitz, 1969). The features of 16S rRNA structure that surround the message agree well (P-P distances from 8 to 28 A) with all but one (6θA between mRNA position -1 to -8 with 16S rRNA position 1360) of the site-directed crosslinking results (Bhangu et al. 1994; Bhangu and Wollenzien, 1992; Brimacombe, 1995; Dokudovskaya et al 1993; Dontsova et al. 1992; Greuer et α/. 1999; Juzumiene et al. 1995; Rinke-Appel et al. 1993; Rinke-Appel et al. 1994; Sergiev et al. 1997).

The 5' end of the mRNA originates at the back of the platform (Fig. 1 IB), where it enters the groove between the head and platform, wrapping around the neck of the subunit and exiting on the opposite side between the head and shoulder. Although the ribosome- bound portion of the mRNA contains about 30 nucleotides, stretching from about position -15 to +15, the region most closely wrapped around the neck extends from around positions -3 to +10, centering on the junction between the A and P codons. The immediate molecular environment of the mRNA contains mainly 16S rRNA (SEQ ID NO: 45)(Fig. 11A), except at the extremities of its binding site, around the upstream Shine-Dalgarno interaction and in the downstream region around position +12, as well as in the A codon, where it is close to ribosomal proteins. Upstream Interactions The Shine-Dalgarno helix fits into a large cleft between the back of the platform and the head of the subunit (Fig 12A). In the solvent-side view, The Shine-Dalgarno cleft is formed by helix 20 on the bottom, the 723 bulge loop and proteins SI 1 (SEQ ID NO: 34) and S18 (SEQ ID NO: 41) on the left, and the neck helix (helix 28) and helix 37 on the right. The N-terminal end of protein SI 8 (SEQ ID NO: 41), which is rich in basic and aromatic side- chains, is directed toward the major groove of the Shine-Dalgarno helix, at the 5' end of the mRNA (position -15). Extra density under the upstream end of the Shine-Dalgarno helix may come from the N-terminal 15 amino acids of SI 8 (SEQ ID NO: 41), which were disordered in the high-resolution structure of the 30S subunit (Wimberly et al 2000). Both the N-terminal tail and the loop of SI 1 (SEQ ID NO: 34) that contains Arg 54 are near enough to make specific interactions with the Shine-Dalgarno helix. At the downstream end of the Shine-Dalgarno helix, the C-terminal tail of protein Sl l (SEQ ID NO: 34) interacts with the backbone of the mRNA around positions -4 to -6.

Directly downstream of the Shine-Dalgarno helix, the 5' leader (positions -1 to -4) of the mRNA passes through a short tunnel between the head and the platform of the subunit to the interface side, where it is surrounded by the tip of the β-hairpin of protein S7 (SEQ ID NO: 30), the apex of the 690 loop, the minor groove side of the 790 loop, the base of helix 45 around position 1505 and the 925 region of helix 28. This region of the mRNA contains the E codon (position -1 to -3), whose full access to the interface is hindered by its location in the tunnel.

The P and A codons

After a sharp turn in the mRNA around position -1, the P and A codons are presented to their respective tRNAs in the middle of the interface surface of the cleft, with an approximately 45° kink between the adjacent codons that allows simultaneous pairing of the A- and P-tRNA anticodons (as described above). The two codons are centered above the axis of the penultimate stem of 16S rRNA (SEQ ID NO: 45), where they occupy the major groove of the non-canonical helical structure formed by the 1400 and 1500 strands of 16S rRNA (SEQ ID NO: 45) often referred to as the "decoding site" (Fig. 12B). As noted above, the P codon follows a path very similar to that described for the folded-back tail of 16S rRNA (SEQ ID NO: 45), which appears to mimic this region of the mRNA in the high-resolution crystal structure of the 30S subunit (Wimberly et al. 2000).

Some details of the interactions between the ribosome and the P codon can therefore be inferred from the 30S structure. Interestingly, the Nl position of G926, which was protected from kethoxal by P-tRNA binding, even in the absence of mRNA (Moazed et al, 1990; Moazed et al. 1986b), is positioned to interact with the phosphate of nucleotide +1 of the P codon. The observed tRNA-dependent protection may be due to re-positioning of the mRNA chain (or the 16S tail, in the absence of mRNA) in response to tRNA binding, since the mRNA backbone begins to diverge from the path of the 3 '-tail of 16S rRNA near position -1 of the mRNA. Modification-interference experiments also indicated the importance for G926 in mRNA-independent binding of tRNA^Phe to the 30S P site (von Ahsen and Noller, 1995); since the 3' tail does not contain a Phe codon, this result suggests that the apparent mRNA mimicry by the 16S rRNA tail, stabilized by the 926 interaction, may be important in inducing the active conformation of the 30S P site, and could help to explain the fact that initiator tRNA can bind to the 3 OS subunit independently of mRNA during translational initiation (Gualerzi et al 1977).

The 1500 strand of 16S rRNA crosses at right angles to the mRNA chain, where nucleotide 1498 lies directly under nucleotide +1 of the P codon (Fig. 12B). In the high- resolution structure (Wimberly et al. 2000) the phosphate of nucleotide 1498 packs against ribose +1 and its base (m ³U 1498 in E. coli) against ribose +2. These interactions are evidently stabilized by interaction of the N6-amino group of A790 and the Nl of the universally conserved G791 with the non-bridging phosphate oxygens of nucleotide 1498. Both A790 and G791 were earlier identified as "class III" bases (Moazed et al. 1987), whose protection from attack by chemical probes at their Nl positions was predicted to result from a conformational change in 16S rRNA (SEQ ID NO: 45), because the same protections were conferred by P-tRNA, 50S subunits or certain antibiotics. These class III protections can now be explained by movement of the 790 stem-loop (helix 24) toward the penultimate stem in response to binding of P-fRNA or the other ligands, simultaneously resulting in interaction of the backbone of the 790 loop with the bottom of the anticodon stem of P-fRNA and packing of nucleotide 1498 against the P codon. Such a movement would be consistent with the counter-clockwise rotation of the platform of the 30S subunit when it joins with the 50S subunit, observed in cryo-EM studies (Lata et al. 1996).

At the junction between the P and A codons, the mRNA is blocked from continuing its A-RNA-like trajectory by the phosphate of nucleotide 1401, which lies directly in its path (Fig. 12B). This redirects the mRNA, resulting in the observed kink in the mRNA between the A and P codons.

In the A site, the bases G530, A1492 and A1493 interact intimately with the minor groove of the A-site codon-anticodon helix, in a possible discriminatory mechanism for A- site tRNA selection, as shown recently by Ramakrishnan and co-workers (Ogle et al. 2001). A further interaction is made by the β-hairpin loop of protein S12 (SEQ ID NO: 35) around the conserved PNSA sequence at positions 48-51, which is directly beneath riboses +5 and +6 (Ogle et al. 2001). This part of S12 (SEQ ID NO: 35) contains-most of the mutations that confer restrictive (hyper-accurate) phenotypes. Downstream Interactions Immediately downstream of the A codon, the mRNA passes through a second tunnel, about 20 A in diameter, between the head and shoulder of the subunit, leading to the solvent side of the 30S subunit, first observed in cryo-EM reconstructions (Frank et al. 1995b). It has been suggested that closing of this tunnel around the mRNA ensures processivity and directionality of mRNA movement (Schluenzen et al. 2000). From the interface side, the mRNA (positions ca. +7 to +10) passes first through a layer of RNA, where it is surrounded by helix 34 at the top, the base of the neck at nucleotide 1397 (helix 28) on the right, the 5' hairpin loop (at nucleotide 16 of 165 rRNA (SEQ ID NO: 45)) at the bottom and the 530 loop on the left (Fig. 13 A). In the RNA layer, bases C1397 and Ul 196 (Wimberly et al. 2000) are oriented toward the mRNA around positions +7 and +9, respectively, and may help to position the mRNA immediately downstream from the- A codon.

Finally, the mRNA (positions ca. +11 to +15) passes through a layer of protein into the solvent at the back of the subunit. Viewed from the solvent side (Fig. 13B), the mRNA is encircled by protein S3 (SEQ ID NO: 26) at the top, S4 (SEQ ID NO: 27) on the right and S5 (SEQ ID NO: 28) on the lower left. These three proteins project a dense array of basic side chains into the downstream tunnel, including Argl31, Argl32, Lysl35 and Argl64 from S3 (SEQ ID NO: 26), Arg47, Arg49 and Arg50 from S4, and Argl5 and Arg24 from S5 (SEQ ID NO: 28), which appear to position the downstream region of the mRNA via interactions with its backbone phosphates. mRNA Helices, Pseudoknots and Frame-shifting

All mRNA chains have the ability to form hairpins and other intramolecularly base- paired structures, yet the codons must be read in single- stranded form. The ribosome is therefore able to unwind mRNA secondary structure, by some as-yet unknown mechanism. An mRNA hairpin would approach the ribosome surface at the back of the 30S subunit, from the view shown in Figure 13B. Since an RNA helix is too large to pass through the narrow downstream tunnel, unwinding of mRNA structure is likely to occur at or near the entrance to the tunnel, around positions +13 to +15. Unfolding of a downstream (+11 to +17, +25 to +31) hairpin of λ cro mRNA, dependent on binding of initiator tRNA, may result from its threading through the downstream tunnel (Balakin et al. 1990). A possible mechanistic basis for a mRNA helicase is suggested by the fact that proteins S4 (SEQ ID NO: 27) and S5 (SEQ ID NO: 28) are integral to the body of the 30S subunit, whereas S3 (SEQ ID NO: 26) is part of the head. If one strand of the incoming helix were bound to S4 (SEQ ID NO: 27) and or S5 (SEQ ID NO: 28) and the other strand to S3 (SEQ ID NO: 26), the rotational movement of the head that is believed to occur during translocation (Agrawal et al. 1999b) could result in physical disruption of the helix, at the rate of about three base pairs (i.e., one codon) at a time, simultaneously advancing the mRNA through the ribosome.

Interestingly, the part of protein S5 (SEQ ID NO: 28) that faces the mRNA near its entry point to the downstream tunnel has the same three-dimensional fold as the double- stranded RNA binding domain (dsRBD) (Brunger et al. 1998). However, its relatively low sequence homology with the dsRBD consensus does not provide support for its potential binding to double-stranded RNA (dsRNA), at least in the way that has been observed for complexes containing the Xenopus Xlrbpa protein and dsRNA (Brunger et al. 1998). One type of structure that has been shown to perturb translation are mRNA pseudoknots. Most extensively documented is the finding that certain downstream pseudoknots promote a -1 shift of the translational reading frame when a "shifty" sequence is positioned in the decoding site, a mechanism that is exploited for translational regulation by many viruses (Alam et al. 1999; Brierley et al. 1989). The optimum position for the pseudoknot is between positions +11 and +15, which corresponds closely to the region where mRNA enters the downstream tunnel (+13 to +15), at the position of the proposed mRNA helicase. A simple explanation for the frameshifting event is that the structure of the pseudoknot is poorly matched to the geometry of the helicase, blocking entry of the mRNA into the downstream tunnel. Upon EF-G-catalyzed translocation, forward movement of the mRNA would be retarded, resulting in backlash of the mRNA and favoring slippage into the -1 reading frame. Path of the rnRNA in the Crystal Lattice

In our crystals, the Thermus thermophilus 70S ribosomes pack in the 1422 tetragonal space group (Cate et al. 1999), in which adjacent ribosomes are organized symmetrically in layers of tetramers that are centered around a four-fold axis. Figure 14 shows the aπangement of ribosomes around the four-fold axis in the crystal lattice. A striking feature of this aπangement is that it juxtaposes the 3' end of the mRNA in one 70S monomer with the 5' end of the mRNA of the adjacent 70S monomer, in principle permitting direct threading of a single continuous mRNA through all four ribosomes in the tetramer. The crystal packing might reflect one of the ways in which ribosomes interact with each other in polysomes in vivo. An interesting consequence is that the E site of one ribosome is directly adjacent to the A site of its neighboring ribosome, so that a tRNA exiting one ribosome would immediately be positioned to enter the next ribosome, after charging by its synthetase. Thus, a given tRNA could, in effect, follow its own codon through the poly some. Conclusion

Our 7 difference maps clearly reveal the path of the mRNA through the ribosome and identify the molecular features of the ribosome that surround each position along the length of the mRNA. The path taken by mRNA through the T. thermophilus 70S ribosome is likely to be generalizable to all bacterial and archaeal ribosomes, which share all of the structural features making up the mRNA binding channel. In fact, with the exception of the Shine-Dalgarno interaction, which is absent in eukaryotic ribosomes, we would expect mRNAs to follow a very similar path in all ribosomes. A major unanswered question is how the movement of mRNA is coupled to tRNA movement during the translocation step of protein synthesis, to prevent disruption of the weak codon-anticodon interactions and loss of the translational reading frame. A possible answer is that some of the ribosomal features that contact the mRNA are themselves mobile, and that the ribosome is able to coordinate their movement with that of tRNA during translocation. A possible example, mentioned above, is the head of the 30S subunit. Another obvious candidate is the decoding site itself, a non- canonical helix that links the penultimate stem with the head of the small subunit.

The A and P codons are threaded through the major groove of this unusual helix (Fig. 12B), which is formed from the universally conserved 1400 and 1500 strands of 16S rRNA (SEQ ID NO: 45). The decoding site helix is, in turn, connected via bridge B2a to another non-canonical helix formed by the universally conserved 1935 and 1965 strands of 23S rRNA (SEQ ID NO: 23) in the lateral arm of domain IV, that has been proposed to play a role in tRNA movement and intersubunit signaling as described above. Intriguingly, the connection between the two non-canonical helices is made by helix 69 of 23 S rRNA (SEQ ID NO: 23), which not only interacts via its hairpin loop to the decoding site of 16S rRNA (SEQ ID NO: 45), but simultaneously interacts with the D stems of both the A- and P- tRNAs (Fig. 12C), suggesting a possible structural basis for coupling mRNA and tRNA translocation . Example 3 - Use of the Ribosome Structure to Determine Interaction of Translation Initiation Factor 3 with the 30S Ribosomal Subunit

In this example, we demonstrate how biochemical footprinting and structural information about the ribosome may be used to facilitate the docking of functionally significant molecules on the ribosome structure to identify and characterize a ribosome target site. While the example describes the docking of translation initiation factor 3 (IF3), the results may be generalized to any molecule that can be bound by the ribosome. The information derived from the docking can be used to identify one or more target sites for disrupting the interaction between the ribosome and a ligand such as IF3. Identification and characterization of a ribosome target site structure, informed by the docked structure to provide information as to the three-dimensional shape and charge distribution of the site, allows one of ordinary skill to design other molecules that can occupy the target site. If binding of the ligand is necessary for proper ribosome function, a molecule designed to disrupt or prevent the ribosome-ligand binding interaction can inhibit protein translation. Such molecules have utility as antibiotics, preservatives, and as agents to further define the biochemical mechanisms of ribosome function.

In this example we show how to use hydroxyl radical footprinting and directed probing from Fe(II) derivatized IF3 to map the interaction of IF3 (SEQ ID NOS: 53 and 54) relative to 16S rRNA (SEQ ID NO: 45) and tRNA^Met _f in the 30S ribosomal subunit. Our results place the two domains of IF3 (SEQ ID NOS: 53 and 54) on opposite sides of the initiator tRNA with the C-domain at the platform interface, and the N-domain at the E site. The C-domain coincides with the location of helix 69 of 23 S rRNA (SEQ ID NO: 23), explaining the ability of IF3 (SEQ ID NOS: 53 and 54) to block subunit association. The N- domain neighbors proteins S7 (SEQ ID NO: 30) and SI 1 (SEQ ID NO: 34) and may interfere with E-site tRNA binding. Our model suggests that IF3 influences initiator tRNA selection indirectly. Introduction During initiation, the ribosome must select the coπect reading frame for translation of messenger RNA. The triplet codon start signal of the message must be identified and aligned in the P site of the 30S subunit so that it basepairs with the anticodon of initiator tRNA. A complex is formed between the small ribosomal subunit, the initiator tRNA in the P site and the mRNA before the large subunit can bind and protein synthesis can begin (Gualerzi and Pon, 1990; Gualerzi et al. 2000). Both prokaryotes and eukaryotes require multiple protein factors in order to form the intermediates in this pathway although there are significant differences in the factors involved and the intermediates formed. Initiation is the rate- limiting step of translation and is the stage where translational regulation most often occurs (Sonenberg et al 2000). Three protein factors, IFl, IF2, and IF3, in addition to GTP co-factor are required for proper initiation in bacteria (Gualerzi and Pon, 1990). IF2, a GTPase, stimulates the binding of initiator tRNA to the P site of the 30S subunit (Canonaco et al. 1986). Chemical footprinting studies showed that IF 1 protects nucleotides that are protected by tRNA bound to the A site of the 3 OS subunit, leading to the hypothesis that L l blocks binding of tRNA to the A site during initiation (Moazed et al. 1995). A recent crystal structure of IFl bound to the 30S subunit reveals that IFl does occupy the 30S A site (Carter et al. 2001).

Several activities have been ascribed to IF3 during initiation. IF3 dissociates 70S ribosomes by binding preferentially to 30S subunits, making them available for initiation (Subramanian and Davis, 1970; Grunberg-Manago et al 1975). IF3 also increases the accuracy of initiator tRNA selection both in vivo and in vitro (Risuleo et al. 1976; Hartz et al 1989; Sussman et al. 1996; Meinnel et al. 1999; Sacerdot et al. 1999). Recently, a role for IF3 in the recycling of subunits was proposed since IF3 was observed to enhance the dissociation of deacylated tRNAs from post-termination complexes (Karimi et al. 1999). T he mechanisms by which IF3 accomplishes these functions are not well understood.

IF3 is a two-domain, 20 kD protein, whose N-terminal and C-terminal domain structures have been determined by both x-ray crystallography and NMR (Biou et al. 1995; Garcia et al. 1995a; Garcia et al. 1995b). The N-domain has an /β-fold and is connected to the C-domain by an extended -helical element rich in basic and aromatic residues. This linker helix is partially disordered in both the crystal and the NMR structures but to different extents. Dynamics studies of the intact, full-length protein by NMR support the notion that the linker is flexible in solution (Moreau et al. 1997). The C-domain of IF3 folds into a classical RNA binding domain consisting of a four-stranded (β-sheet backed by two α- helices. The site of interaction of IF3 with the 30S subunit has been studied using many approaches, sometimes yielding conflicting results. Immunoelectron microscopy located IF3 at the cleft of the 3 OS subunit (Stδffler and Stδffler-Meilicke, 1984). IF3 has been crosslinked to small subunit proteins S7 (SEQ ID NO: 30), Sl l (SEQ ID NO: 34), S12 (SEQ ID NO: 35), S13 (SEQ ID NO: 36), S18 (SEQ ID NO: 41), S19 (SEQ ID NO: 42), and S21 (SEQ ID NO: XX), a set of proteins that is distributed over a broad area of the 30S subunit (Cooperman et al. 1977; MacKeen et al. 1980; Cooperman et al. 1981; Boileau et al. 1983). IF3 has also been crosslinked to helices 26 and 45 of 16S rRNA (SEQ ID NO: 45) in the central and 3'-rninor domains of the 30S subunit, respectively (Ehresmann et al 1986). Chemical footprints using kethoxal, DMS, and CMCT were found in helices 23 and 24 of the central domain of 16S rRNA (Muralikrishna et al 1989; Moazed et al 1995). An NMR study indicated that IF3 interacts with a fragment of the 3 '-end of 16S rRNA containing residues 1495-1542 (Wickstrom et al. 1986). Cryo-elecrron microscopy (cryo-EM) reconstruction localized the C-terminal domain of IF3 at the interface side of the small subunit (McCutcheon et al. 1999). In contrast, a recent crystallographic analysis of the C-domain of IF3 soaked into crystals of the Thermus thermophilus (Tth) 3 OS subunit revealed a binding site for the C- terminal domain on the opposite face of the 3 OS subunit (Pioletti et al. 2001).

Here we describe an independent approach to localize the binding site of IF3 (SEQ ID NOS: 53 and 54) on the 30S ribosomal subunit with respect to 16S rRNA (SEQ ID NO: 45), using a combination of hydroxyl radical footprinting and directed hydroxyl radical probing. Directed probing was carried out from Fe(II) tethered to 14 different positions on the surface of IF3. Sites of directed cleavage of 16S rRNA and the initiator tRNA, together with the footprinting data provided sufficient constraints to model the positions of the N- and C- domains of IF3 in the crystallographically-determined structure of the 3 OS subunit (Schluenzen et al 2000; Wimberly et al. 2000; Yusupov et al. 2001). Our findings explain the subunit dissociation activity of IF3, and provide clues to its other biological roles. Experimental Procedures Preparation of mutant derivatives of IF3

The gene encoding IF3 was amplified from MRE600 genomic DNA by PCR using primers that contained restriction sites for convenient cloning and that also changed the non- canonical, unique AUU start codon of IF3 to AUG to promote efficient overexpression. The PCR product was subcloned into pET-24b (Novagen) resulting in recombinant IF3 containing a C-terminal His6-Tag for rapid purification. A cysteine-free variant of IF3 for a use as a control in probing experiments was produced by site-directed mutagenesis (Kunkel et al 1987) where the single occurring natural cysteine residue at position 65 was mutated to alanine, a substitution tolerated in phylogenetic alignments of LF3s from various species. Single cysteine residues were introduced by site-directed mutagenesis at fifteen different positions on the surface of IF3 at sites that were not absolutely conserved and were located on the surface of the protein (RI 1, Q22, E44, A49, E76, K79, S80, S81, K97, E104, K123, M135, Q138, M142, and Q180). Wild-type and mutant constructs were over-expressed in E. coli BL21(DE3) after inducing mid-log cells to over-express for 3 hours after addition of 1 mM IPTG.

Cells were resuspended in buffer containing 100 mM NaCl, 100 mM Tris-Cl, pH 7.5 and lysed by freezing and thawing in the presence of lysozyme. The cell lysate was centrifuged for 15 minutes at 10,000 rpm in a JA-20 rotor, and the supernatant transferred to Ni-NTA agarose resin (Qiagen) that had been pre-equilibrated with resuspension buffer. The resin was then extensively washed with high-salt buffer containing IM NaCl, 100 mM Tris-Cl, 10% glycerol, and 6 mM β-ME. IF3 was then eluted with 500 mM imidazole and dialyzed against three changes of storage buffer containing 122 mM NH₄C1, 80 mM K⁺Cacodylate, 10 mM MgCl₂, 1 mM DTT, pH 7.2. The protein concentration was estimated by Bradford assay. The purified proteins were flash-frozen and stored in aliquots at -80°C. IF3 derivatives purified in this manner were judged greater than 95% pure by Coomassie blue-stained SDS-PAGE. mRNA and tRNA

A synthetic 36-nucleotide T4 gene32 mRNA derivative was purchased from Dharmacon, with sequence

5'-GGCAAGGAGGUAAAAAUGUUUAAACGUAAAUCUACU-3' (SEQ ID NO: 55). E. coli tRNAMecf was purchased from Sigma. mRNA and tRNA were purified on 18% and 10% polyacrylamide denaturing gels, respectively. tRNA was treated with calf-intestinal alkaline phosphatase (Boehringer-Mannheim) and subsequently 5 '-end-labeled with [³²P]- ",- ATP (ICN). tRNA was gel-purified again and renarured in buffer containing 10 mM MgCl₂ and 75 mM Tris-Cl, pH 7.5 at 55°C for 3 minutes, followed by slow cooling to room temperature. Initiation complex formation

Complexes of IF3 bound to 30S subunits were prepared as described (Moazed et al 1995). Typically, 30S subunits (prepared as described in Moazed et al. (1986a) at a concentration of 0.4 μM were heat activated in buffer containing 122 mM NH₄CI, 80 mM K⁺Cacodylate, 10 mM MgCl₂, and 1 mM DTT, pH 7.2 at 42°C for 15 minutes. Purified IF3 was added to a final concentration of 4 μM and incubated for 5 minutes at 37°C followed by 30 minutes at room temperature. Kethoxal and solution Fe(II)-EFTA footprinting of IF3

Complexes of IF3 bound to 30S subunits were probed with kethoxal as follows. 40 pmol of 30S subunits were incubated with a ten-fold molar excess of IF3 in a 100 μL reaction volume. Control samples of 3 OS subunits alone were treated identically to those containing IF3. Kethoxal modification was performed as described (Moazed et al. 1986a), where 4 μL of 37 mg/mL kethoxal was added to each sample and incubated at 37°C for 8 minutes. Samples were then adjusted to 25 mM potassium borate and precipitated with ethanol. Hydroxyl radical footprinting experiments were performed as described (Powers and Noller, 1995) except that the final concentrations of probing reagents added to each reaction were as follows: ImM Fe(NH₄)(S0₄)₂-6H₂0, 2 mM EDTA, 5 mM ascorbic acid, and 0.05%) H₂0₂. Reactions were incubated for 10 minutes on ice, quenched with an equal volume of 7.6 mg/mL thiourea, and ethanol precipitated. In both the kethoxal and hydroxyl radical footprinting experiments, the rRNA was extracted and the sites of protection from modification were identified by primer extension as described (Stern et al. 1988b). Preparation of Fe(π)-BABE-derivatized IF3

Conjugation of Fe(II)-BABE to cysteine-containing mutants of IF3 was performed essentially as described (Culver and Noller, 2000). 2-6 nmol of each IF3 derivative were incubated with 100 nmol Fe(II) BABE in 100 μL buffer containing 122 mM NFLCl, 80 mM K⁺Cacodylate, 10 mM MgCl₂, 1 mM DTT, pH 7.2 at 37°C for 30 minutes. Free Fe(II)- BABE was separated from derivatized protein on Microcon-10 microconcentrators using multiple washes with the incubation buffer. A mock modification reaction was also performed on the cysteine-free IF3 mutant as a control. Directed hydroxyl radical probing

IF3-30S complexes containing Fe(II) conjugated IF3 were formed as described above. Free, excess IF3 was removed by centrifuging the complex in a microcon-100 microconcentrator and washed by spinning through an additional 500 microliters of buffer. The isolated IF3-30S complexes were brought to 100 microliters and probed by initiating hydroxyl radical formation with 0.025% H₂0₂ and 5 mM ascorbic acid. The reactions were incubated on ice for 10 minutes and quenched with 20 mM thiourea. 16S rRNA was extracted and analyzed by primer extension as described (Stern et al 1988b). Cleavage intensities were assigned as strong, medium, or weak according to the intensity of each band relative to control sequencing bands as described (Joseph et al. 1997). For directed probing of initiator tRNA, 10 pmol of heat-activated 30S subunits were coincubated in 25 microliters with 20 pmol mRNA, 1 pmol 5' end-labeled initiator tRNA, and Fe(II) derivatized IF3 for 10 minutes at 37 °C followed by incubation at room temperature for 30 minutes. Unbound mRNA, tRNA and IF3 were removed by spinning in a microcon-100. The complexes were brought up to 25 microliters volume and probed as above. The reactions were ethanol precipitated, and electrophoresed on 15% denaturing PAGE. Results Hydroxyl radical footprinting

We tested the binding of recombinant wild-type IF3 to the 3 OS subunit by reproducing its previously determined kethoxal footprint on 16S rRNA (SEQ ID NO: 45) (Moazed et al 1995). Lanes 3-5 in Figure 15 (left panel) show that purified, recombinant IF3 protects nucleotides G700 and G703 from modification at N1/N2 by kethoxal. Recombinant IF3 was also able to dissociate tight-couple 70S ribosomes into subunits, by sedimentation analysis (data not shown).

To further define the IF3 binding site, we monitored the protection of the 16S rRNA (SEQ ID NO: 45) sugar-phosphate backbone from hydroxyl radicals generated in solution with free Fe(II)-EDTA in the presence of bound IF3. Since susceptibility of the RNA backbone to hydroxyl radical attack is independent of secondary structure, these data are complementary to protection from chemical probes that specifically modify unpaired base moieties of the RNA. Protection was monitored by primer extension and classified by visual inspection of the autoradiograms (Figure 16A and 16B).

Protected nucleotides are clustered in helices 23 and 24 of the central domain of 16S rRNA, which are located at the subunit interface as described above. In helix 23, nucleotides 685-688 and 693-703 are protected (Figure 16B); in addition, an extensive footprint is observed in helix 24 at positions 774-776, 783-793, 799-802, and 807-810 (Figure 16A). These nucleotides suπound the bases G700, U701, G703, G791, and U793, which are protected by IF3 from attack by kethoxal and CMCT (Muralikrishna et al. 1989; Moazed et al 1995). The protected nucleotides in helix 24 are staggered in the 3'-direction, suggesting that IF3 interacts with the minor groove of the RNA helix at these positions. The IF3- • dependent protection pattern is unchanged when IFl and IF2 are also present in the 3 OS complex, except that some of the nucleotides around position 775 appear more strongly protected, indicating that the binding of IF3 is similar in the presence or absence of the other initiation factors (Figure 16 A). Directed hydroxyl radical probing experiments of D73-30S complexes After over-expressing, purifying, and Fe(ll) BABE-derivatizing cysteine-free and single-cysteine-containing IF3 variants, we tested the ability of these derivatized proteins to bind normally to 30S subunits and to promote dissociation of ribosomes. Figure 15 shows that all of the proteins were able to protect nucleotides G700 and G703 from kethoxal modification with the exception of the Fe-C79 construct. Likewise, all except Fe-C79 were able to dissociate ribosomes into subunits as judged by sedimentation analysis (data not shown). Therefore, Fe-C79 was excluded from subsequent probing experiments. The positions of derivatization of IF3 with Fe(II)-BABE are shown in Figure 17A.

Directed hydroxyl radical probing of Fe(II)-IF3-30S complexes was performed and scored as described in the Experimental Procedures. While the footprint is tightly localized to the 690 and 790 stem-loops in the platform, hydroxyl radicals generated from Fe(II) tethered to six of the 15 positions tested cleave three of the four domains of 16S rRNA (Figures 17B and 17C). Although the cleavage targets are widely distributed in the secondary structure, they are localized to an area that lines the cleft, including elements of the platform, penultimate stem, and head of the 30S subunit. When hydroxyl radicals are generated from Fe(II) tethered to the C-terminal half of IF3, the most intense cleavages occur in the 790 loop and in the top of the penultimate stem at the subunit interface. Hydroxyl radicals generated from Fe(lT) tethered to position 97, in the first (β-strand of the C-domain, and to a lesser extent position 135, in the loop connecting (β-strand 2 and α-helix 2, cleave 16S rRNA in the 690 and 790 loops and nucleotides in the 925, 1228, 1338, and 1400 regions. These features of 16S rRNA suπound the P site (Moazed et al 1990; Yusupov et al 2001; see above). These two probing positions also cleave nucleotides at the top of the penultimate stem near the decoding site. Fe(II) tethered to position 104, at the beginning of the helix 1 of the C-domain, weakly cleaves residues 1482- 1487 in the penultimate stem (Figs. 17B and 17C).

The 690 and 790 stem-loops are also cleaved by Fe(II) tethered to positions 76 and 80 in the helical linker. The patterns of cleavage from these two probing sites are almost identical, producing their strongest hits at nucleotides 699-705 (Fig.l7B). In the globular portion of the N-domain, only the probe tethered to position 11 cleaved 16S rRNA, at the apex of the 690 loop (Fig. 17B). In the crystal structure of the N-domain of IF3 from

Bacillus stearothermophilus, the residue that corresponds to E. coli position 11 resides in an extended loop that runs parallel to the linker region between the N- and C-domains. Thus, this residue, while at the N-terminus of IF3, is actually directed toward the C-domain (Fig. 17A). Probes at positions 22, 44, 49, and 65 fail to cleave 16S rRNA. Directed hydroxyl radical probing of initiator tRNA bound to the 30S P site

To constrain the orientation of IF3 with respect to P site-bound initiator tRNA, cleavage of the tRNA backbone was examined by directed probing of 30S subunit complexes containing ³²P-end-labeled initiator tRNA, mRNA, and Fe(II)-IF3. Three of the tethered Fe(II)-IF3 probes cleave the backbone of initiator tRNA bound to the 30S subunit P site, at characteristically different positions (Fig. 18). The probe at position 135 cleaves nucleotides 26-29 and 35-37 at the junction between the anticodon stem and the D stem and the anticodon of the initiator tRNA, respectively. The probes at positions 76 and 80 cleave the tRNA^Met _f at nucleotides 3-5 and 13-24 in the D loop. The C-domain probe (135) and the linker probes (76 and 80) cleave nucleotides on opposite faces of the tRNA, indicating that the two domains of IF3 are positioned on opposite sides of the tRNA. Modeling the IF3-30S subunit interaction

We modeled the position and orientation of IF3 to maximally satisfy the biochemical constraints from directed hydroxyl probing and footprinting in the context of the three- dimensional structure of the 30S subunit. While the probing and footprinting experiments were performed with full-length IF3, each domain of IF3 was modeled individually, since the structures of the N- and C-domains were solved separately.

The strongest cleavages using Fe-BABE-derivatized IF3 are from Fe-C97 at the top of the 790 loop and the top of the penultimate stem, clearly indicating the proximity of the C- domain to this region of 16S rRNA and to the interface side of the 30S subunit. Accordingly, we have modeled the C-domain bound directly to the interface surface of the platform of the

30S subunit, effectively covering the hydroxyl radical footprint of IF3 on 16S rRNA (Fig.

19). This interpretation is supported by analysis of the recent crystal structures of the ribosome (Wimberly et al. 2000; Yusupov et al. 2001; see above), which show that the overwhelming maj ority of hydroxyl radical footprints of the small subunit proteins on 16S rRNA (Powers et al. 1995) reflect direct protein-rRNA interaction rather than indirect protection induced by conformational changes.

The Fe-C97 and Fe-C135 probes cleave nucleotides in the head of the 3 OS subunit with medium to weak intensity, and so we have oriented these residues in the C-domain to face across the cleft toward the head in the direction of the 3 OS A site (Fig. 19C). The orientation and position of the C-domain of IF3 were further constrained by avoidance of steric clash with the P-site-bound tRNA that is present in the 5.5A ribosome structure. In this orientation, α-helix 1 of the C-domain interacts with the minor groove of 16S rRNA helix 24.

Mutation of lysine-110 to leucine in a-helix 1 virtually abolishes binding of IF3 to 30S subunits, consistent with our placement (De Bellis et al 1992).

A consequence of this orientation of the C-domain is that residue Ml 35 of the C- domain faces the anticodon loop of P site-bound tRNA, consistent with the observed cleavage of the initiator tRNA anticodon by Fe-C135. Although this orientation of the C-domain of

IF3 maximizes agreement with the cleavage data, the distances between some of the probing positions and their targets in the 3' major domain are nevertheless, farther than predicted from their cleavage intensities, as discussed below.

The N-terminal half of IF3 contains the highly conserved linker region that is rich in basic and aromatic residues. Since the cleavage data from this half of the factor are dominated by hits coming from the linker region, our first step in docking the N-terminal half of IF3 was to position the linker. Probes in the linker region cleave the middle and lower portions of the 690- and 790-stems, and so it was modeled as spanning this region of the platform (Fig. 19C).

Placement of the globular portion of the N-domain is less certain since most of the probes from that domain failed to cleave 16S rRNA. The position shown in Figure 19C, largely constrained by the position of the linker, is consistent with the cleavages that were obtained from position 11, the lone N-terminal probing site that cleaved 16S rRNA. This aπangement wedges the globular portion of the N-domain between ribosomal proteins S7 (SEQ ID NO: 30) and SI 1 (SEQ ID NO: 34), both of which have been crosslinked to IF3 (MacKeen et al. 1980; Boileau et al. 1983). Placement of the N-domain in a protein-rich environment accounts for the absence of hits from the N-terminal probes at positions 22, 44, 49, and 65, although this was not explicitly used as a modeling constraint.

Whereas IFl overlaps the A site of the 3 OS subunit during initiation, in our model the N- and C-domains of IF3 lie on opposite faces of the initiator tRNA (Figs. 20A and 20B), placing the N-domain at the E site. Additional support for this aπangement comes from cleavage of the D loop of initiator tRNA from Fe(II) tethered to position 76 in the linker region of IF3 (Figure 20B). Solution scattering studies indicate that the two domains of IF3 do not interact with one another (Kycia et al 1995), in agreement with our findings, which also support an extended conformation for IF3. A caveat is that we cannot say how our model would be affected by conformational changes that may occur in IF3 or in the 30S subunit when they interact, such as the ones observed in a cryo-EM study (McCutcheon et al

1999).

Discussion

In our model, the C-domain of IF3 interacts with helices 23, 24, and 45 at the interface surface of the platform, a placement that is supported by extensive biochemical and biophysical studies. Immunoelectron microscopy localized IF3 on the interface surface of the 30S subunit (Stδffler and Stδffler-Meilicke, 1984). Nucleotides G700, U701, G703, G791, and U793, which are located at the interface of the small subunit, are protected from kethoxal and CMCT modification (Muralikrishna and Wickstrom, 1989; Moazed et al 1995). Additionally, mutation of G791 to A reduces the binding affinity of IF3 for the 30S subunit by ten-fold (Tapprich et al. 1989). A crosslink between helix 45 and IF3 is also in agreement with contact between helix 45 and the C-domain in our model (Ehresmann et al. 1986). In another study, binding of IF3 to the 3 OS subunit interrupted an intramolecular crosslink between U793 (in helix 24) and G1517 (in helix 45) (Shapkina et al 2000). A recent cryo- EM study of IF3 with the 30S subunit identified electron density of the same dimensions as the C-domain at the interface side of the platform (McCutcheon et al 1999). In addition, a deletion mutant of IF3 that contains only the C-domain produces a hydroxyl radical footprint on helices 23 and 24 that is identical to that of full-length IF3 (A.D. and HEN., unpublished results).

\ While our positioning of the C-domain agrees with the 27 A cryo-EM study (McCutcheon et al. 1999), positioning of the N-domain differs. In the cryo-EM study, three regions of positive difference density and one region of negative difference density were identified. The N-domain was fit into the positive difference density that spanned from the platform to the neck of the 30S subunit, while the remaining difference density was attributed to conformational changes that occuπed upon IF3 binding. Our data more closely fit location of the N-domain at the unassigned region of positive density that is contiguous with the platform. We would then ascribe the remaining lobes of positive and negative difference density to a conformational change in the 30S subunit in which the head of the 30S subunit pivots from the direction of the A site toward the P site. This movement would bring some of the nucleotides cleaved in the head closer to the C-domain, helping to reconcile the discrepancy between the observed intensities of the cleavages and the probe-target distances from positions Fe-C97 and Fe-C135.

While our model for IF3 is in agreement with the cryo-EM data, our position for the C-domain of IF3 differs substantially from a recently reported analysis of crystals of 30S subunits that were soaked with the C-domain of IF3 (Pioletti et al. 2001). Pioletti et al. place the C-domain on the opposite surface of the 30S subunit, interacting with the solvent face of helix 23 as well as helix 26. Neither our footprinting data nor our directed probing data can be reconciled with this placement of the C-domain. This discrepancy can be explained by the fact that the interface surface of the platform, which we propose is the binding site for the C- domain, coincides with crystal contacts in the Tth 30S crystals (Schluenzen et al. 2000; Wimberly et al. 2000). In fact, this is the same region where the "spur" helix from the body of a neighboring 30S subunit binds to the P site, mimicking a tRNA anticodon stem-loop (Carter et al. 2000). Thus, we would expect that the C-domain of IF3 would be unable to bind to the location that we have proposed without disrupting the crystal packing. Given the documented propensity of IF3 for non specific binding (Sabol and Ochoa, 1974; Wickstrom, 1981) and in light of the abundant biochemical and biophysical evidence that IF3 interacts at the interface of the 30S subunit, it is possible that what was observed in the crystallographic study represents a secondary binding site. Our model offers an explanation for the dissociation activity of IF3 in translation initiation. There is significant overlap between nucleotides protected by IF3 and those that are protected upon formation of the 70S ribosome (Merryman et al. 1999). Although the mass of IF3 is less than two percent of the mass of the 50S subunit, it would prevent access of 50S subunits to an extensive area comprising the intersubunit bridges B2b, B2c, and B7a (Cate et al. 1999; Yusupov et al. 2001; see above), consistent with proposals by McCutcheon et al. (1999) and Gualerzi et al (2000). The position of the C-domain of IF3 coincides with that of helix 69 of 23S rRNA (SEQ ID NO: 23), the main large subunit component of bridge B2b (Yusupov et al. 2001; see above)(Fig. 20). Thus, IF3 may prevent subunit association by mimicking this 23S rRNA helix. That the isolated C-domain is itself capable of promoting subunit dissociation (Garcia et al. 1995b) and footprints the contact site of helix 69 supports this scheme. This mechanism contrasts with that of Pioletti et al, who propose that IF3 indirectly affects subunit interaction, despite the fact that they do not report any structural changes in the 16S rRNA regions involved in inter-subunit contact (Pioletti et al. 2001). Our model also constrains the possible ways in which IF3 may promote initiator tRNA selection (Risuleo et al. 1976; Hartz et al 1989). It has been shown that the main discriminatory feature of the initiator tRNA is a series of three conserved G-C base pairs (nucleotides 29-31 and 39-41) adjacent to the anticodon loop, reviewed in (Mangroo et al. 1995). According to our model, IF3 would be out of reach of this feature of tRNA, suggesting that its role in promoting tRNA discrimination is indirect. In the co-crystal structure of the 70S ribosome bound with initiator tRNA, nucleotides G1338 and A1339 in the head of the 30S subunit are juxtaposed with the minor groove surface of exactly this region of the anticodon stem of initiator tRNA (Yusupov et al. 2001; see above). A possible mechanism is that the proposed IF3-dependent tilting of the head toward the platform infeπed from the cryo-EM study moves these two bases of 16S rRNA into intimate contact with the minor groove of the anticodon stem of tRNAM"f, where they may perform a steric check of the tRNA identity. Such a scheme would be analogous to the mechanism proposed by Ogle and colleagues for aminoacyl-tRNA discrimination, which involves minor groove recognition (Ogle et al. 2001). Several studies have suggested that the mRNA reaπanges on the 3 OS subunit when initiation factors are present (Canonaco et al. 1989; La Teana et al. 1995). Interestingly, the position of the 3 '-end of 16S rRNA differs between the crystal structure of the isolated 3 OS subunit and that of the 70S ribosome with P site tRNA and mRNA bound (Carter et al. 2000; Wimberly et al 2000; Yusupov et al. 2001; see above). Interaction of IF3 with the 3' terminal stem-loop of 16S rRNA could promote movement of the 3' end of 16S rRNA out of the P and E sites as observed in the 3 OS crystal structure to make it available for binding the Shine-Dalgarno sequence of the mRNA.

Finally, there is steric clash between the position of the N-domain of IF3 and that of E-tRNA. Thus, an additional role of IF3 could be to exclude tRNA from the 30S E site during initiation. Since IF3 has been crosslinked to IF2 (Boileau et al. 1983) and IF2 also promotes the selection of initiator tRNA, it is possible that the N-domain of IF3 might interact with IF2 prior to joining with the 50S subunit. The availability of extensive structural information for the ribosome and its ligands now makes it possible to directly test these and other proposals for the mechanisms of IF3 activity during initiation.

Example 4 — Target Site Selection for 70S Ribosome

The structure coordinates of the 70S ribosome, or portions thereof are useful for designing structural features of the 70S ribosome that can be targeted to inhibit or activate ribosome function. The following regions of the 70S ribosome, defined by the structure coordinates, represent particularly useful targets for the development of inhibitory or activating compounds.

One approach to developing inhibitors or activators specific to prokaryotic ribosome target sites is to select target regions based on phylogenetically diverse regions found in the primary structures of prokaryotic and eukaryotic ribosome components and to determine, by way of mapping these regions onto the instant 5.5A 70S structure, which phylogenetically diverse regions are contained in parts of the ribosome likely to disrupt ribosome function when perturbed. Phylogenetically diverse regions can be located in the primary structures of these components by going to a protein or a nucleic acid sequence database and carrying out sequence comparisons between related sequences from different organisms using well-known sequence alignment tools such as BLAST. Carl Woese of the University of Illinois has compiled such sequence comparisons as part of a ribosomal database project (www.cme.msu.edu/RDP/html/index.html). Such databases are useful to locate nonconserved regions of 23S, L2, L5, L14, and L19, 16S, S13, and S15. Representative alignments are set forth in Table I. Of course, there are instances in which prokaryotic or eukaryotic specificity is not needed. In such instances, a phylogenetically diverse region need not be identified.

Interface interactions provide structure regions useful for pharmacophore or candidate compound design of agents that disrupt or enhance the strength of interaction between the 30S and 50S subunits. By comparing the Ban et al. 2000 2.4 Angstrom 50S structure to the instant 50S structure, differences between the two are readily determined that provide clues as to the conformational changes occurring in the 50S structure upon binding to the 70S subunit. These conformational differences are described above. Several approaches for target selection may be used. One approach is to target interface or bridge regions while the subunits are apart. The other is to target regions accessible to small molecules when the subunits are together. Ribosomes exist within an organism as dissociated 30S and 50S subunits that come together during protein translation and then again separate at the end of the translation process. Any and all bridge regions are good targets for disrupting the association between 30S and 50S. Especially good targets are those found in the aforementioned phylogenetically different regions of 50S ribosome structure as between host and pathogen. These regions can be readily deduced by sequence comparisons among different rRNAS contained within 50S (interface components of 50S contain parts of 23S rRNA and parts of ribosomal proteins L2, L5, L14, and L19). 30S bridge component are comprised of 16S rRNA and parts of proteins S13 and SI 5. The regions of the structure involved in making bridge contacts between the subunits are set forth in Table III.

Regions of the 70S ribosome involved in binding the A site, P site, and E site tRNAs, as set forth in Table IV also may be used in target site selection. Regions of the 70S ribosome that contact the mRNA also provide potential target sites for developing pharmacophores and candidate compounds to affect protein translation. These include those elements of the structure containing protein S3 residues 156-163; 127-132; protein S4 residues 47-52; protein S5 residues 9-30 and 46-56; 16S rRNA residues 13-17; 528-532; 1194-1198; and 1054-1056. The Shine-Dalgarno helix (formed between the -10 region of mRNA and the 3 ' - terminus of 16S rRNA during initiation of translation), is absent in both cytoplasmic and mitochondrial human ribosomes, but is present in all pathogens (such as bacteria). The portion of the 16S rRNA that forms the Shine Dalgarno helix portion, as described above, therefore provides a good target site. Upon binding of mRNA a conformational shift occurs in the 30S portion of the ribosome structure. The tail of the 16S rRNA base pairs with the Shine Dalgarno sequence of the mRNA, and that helix then binds to a Shine Dalgarno binding pocket on the solvent side of the "platform" of the 30S ribosome subunit. We compared our 70S structure to the isolated 30S structure (Wimberly, et al. 2000; PDB id lFJF) to locate the Shine Dalgarno binding pocket. The pocket also provides a target site, and is defined by regions of the structure containing the following elements: protein Sll, residues 85-90; 112-129; 22-27; protein S18, residues 1-24; 16S helix 20, helix 28, helix 37, helix 45 and bulge loop 723 (including 16S residues 927-931; 1388-1393; 1526-1529; 1505- 1508; and 719-724).

Additional target sites include binding sites for ribosome binding factors such as IF3, the docking of which is described above, the binding sites of EF-Tu and EF-G, and regions of the 50S subunit implicated in the GTPase and factor-related functions. These include the SRL (sarcin ricin loop, see Figs. 2 and LI 1). These two sites interact with EF-Tu and EF-G. Structures of EF-Tu are reported by Kjeldgaard, et al. Structure 15, 35 (1993) (PDB 1EFT, 847, ITTT; 5401, ITUI; 6200, 1EFC; 9879) and by Czworkowski et al EMBO J13, 3661 (PDB IEFG; 845, IDAR; 4586, IELO; 4920, 2EFG; 12085, 1FNM; 14532, and by Liljas (al- Karadaghi, et al Structure 4, 555 (PDB 2EFG; 12085, 1FNM; 14532.)

We have docked these structures, using the techniques described above to the 70S structure based on the following criteria: (1) steric fit of EF-G to 70S; (2) footprinting of these factors onto 23 S RNA (Moazed et al. 1988); and directed hydroxyl radical probing

(Wilson et al., apping the position of translational elongation factor EF-G in the ribosome by directed hydroxyl radical probing.' Cell (1998) 92(l):131-9). Based on the novel 70S structure and known high resolution structures of the elongation factors and the additional information detailed above EF-Tu and EF-G can be accurately docked into the 70S structure to provide a template for designing small molecules that will interfere with the ribosomal GTPase activity and consequently protein synthesis.

Our docking studies indicate the EF-Tu contacts to be on 23S rRNA residues 2651- 2665, 16S rRNA residues 54-57, and 357-361, and LI 1 residues 20-36. The EF-G contacts are found at 23S rRNA residues 1065-1069, 1094-1097, and 2651-2665, 16S rRNA residues 54-57, 340-345 and 357-361 and at LI 1 residues 20-36.

Accurate docking of EF-Tu and EF-G was not possible with prior art ribosome structures such as the 50S Ban et al. (2000) structure which resolves the SRL loop but not LI 1, which is disordered in the 50S structure. LI 1 density is observable in the instant 5.5 A structure and high resolution geometry can be deduced according to the fitting methods using high resolution structure of LI 1 and LI 1 RNA (Conn GL, Draper DE, Lattman EE, Gittis

AG. Science. 1999 May 14;284(5417):1171-4.(1QA6; 10294) and Wimberly BT, Guymon R, McCutcheon JP, White SW, Ramakrishnan V. Cell. 1999 May 14;97(4):491-502.(1EG0; 12626, 1MMS; 13236, 487D; 13285) complex fit into the density as described above, and is modeled in the instant structure. In practice we used the Ramakrishnan LI 1 structure referenced above to carry out the docking of LI 1 into the 5.5 Angstrom 70 S structure. Given this newly identified or solved aspect of the 70S ribosome structure and the docking algorithms described above, one of ordinary skill may readily deduce target sites and pharmacophores enabling the preparation of small molecules and other agents that can interfere with the binding of EF-Tu and or EF-G to the ribosome. Such agents are expected to inhibit protein synthesis by inhibiting the ribosome-associated GTPase activity. Antibiotics such as thiostrepton, and micrococcin act at the LI 1 protein to inhibit protein synthesis. Porse BT, Cundliffe E, Gaπett RA. 'The antibiotic micrococcin acts on protein LI 1 at the ribosomal GTPase centre.' JMol Biol. Mar 19;287(l):33-45 (1999); Biochimie. Jul-Aug;73(7-8):1131-5 (1991). These antibiotics can be used as templates to dock onto the 70S structure we have determined, to provide additional information from which other pharmacophores or candidate compounds can be designed to target the LI 1 region and inhibit the GTPase activity. In this way novel agents can be discovered that will prevent binding of factor(s) to the site. In addition there are compounds that bind to the elongation factors (as fusidic acid that binds to EF-G) that do not inhibit GTPase but prevents release of EF-G and so it remains bound and block translation by preventing extension of the nascent polypeptide chain. Laurberg M, Kristensen O, Martemyanov K, Gudkov AT, Nagaev I, Hughes D, Liljas A. Structure of a mutant EF-G reveals domain III and possibly the fusidic acid binding site. J Mol Biol. Nov 3;303(4):593-603 (2000) (IFNM; 14532) These compounds also can be docked into the 70S 5.5 Angstrom structure to design other molecules that will act in a similar manner as fusidic acid to inhibit EF-G release.

Yet other classes of agents can be docked into the 70S 5.5 Angstrom structure for pharmacophore or candidate compound design. For example the GTPase related drug "kirromycin" binds to EF-Tu and prevents conformational change that allows EF-Tu to release from the ribosome and release tRNA.

References

Agrawal, R. K., et al, (1996) Science 271: 1000-1002.

Agrawal, R. K., et al, (1999a) Curr. Opin. Struct. Biol 9: 215.

Agrawal, R. K., et al, (1999b) EF-G-dependent GTP hydrolysis induces translocation accompanied by large conformational changes in the 70S ribosome. Nat. Struct. Biol. 6: 643- 7.

Agrawal, R. K., et al, (2000) Visualization of tRNA movements on the Escherichia coli 70S ribosome during the elongation cycle. J. Cell Biol. 150: 447-60.

Ahsen, U. v., et al, (1995) Science 267: 234-237. Alam, S. L., et al, (1999) Programmed ribosomal frameshifting: much ado about knotting! Proc. Natl Acad. Sci. USA 96: 14177-9.

Balakin, A., et al, (1990) Transition of the mRNA sequence downstream from the initiation codon into a single-stranded conformation is strongly promoted by binding of the initiator tRNA, Biochim. Biophys. Acta. 1050: 119-23. Ban, N., et al, (1998) Cell 93: 1105-1115.

Ban, N., et al, (1999) Nature 400: 841-847.

Ban, N., et al, (2000) The complete atomic structure of the large ribosomal subunit at 2.4 A resolution, Science 289: 905-20.

Barta, A., (1984) Proc. Natl Acad. Sci. USA 81: 3607-3611. Belitsina, N. V., et al, (1981) Template-free ribosomal synthesis of polylysine from lysyl-tRNA, FE5Siett. 131: 289-92.

Bhangu, R., et al, (1994) Aπangement of messenger RNA on Escherichia coli ribosomes with respect to 10 16S rRNA cross-linking sites, Biochemistry 33: 3063-3070.

Bhangu, R., et al, (1992) The mRNA binding track in the Escherichia coli ribosome for mRNAs of different sequences, Biochemistry 31: 5937-5944.

Biou, V., et al, (1995). X-ray crystallography shows that translational initiation factor IF3 consists of two compact alpha/beta domains linked by an alpha-helix, Embo J 14,4056-64.

Boileau, G. et al, (1983). Direct cross-links between initiation factors 1, 2, and 3 and ribosomal proteins promoted by 2-iminothiolane, Biochemistry 22, 3162-70.

Bretscher, M. S. (1968) Direct translation of a circular messenger DNA, Nature 220: 1088-91.

Brierley, I., et al, (1989) Characterization of an efficient coronavirus ribosomal frameshifting signal: requirement for an RNA pseudoknot, Cell, 57:537-47. Brimacombe, R., et al, (1988) J Mol Biol. 199: 115-36.

Brimacombe, R. (1995) The structure of ribosomal RNA: a three-dimensional jigsaw puzzle, European JøwRNA/ of Biochem. 230: 365-383.

Brosius, J., et al, (1980) Proc. Natl Acad. Sci. USA 11: 201-4 . Brunger, A.T., et al, (1998) Crystallography & NMR system: A new software suite for macromolecular structure determination, Acta. Crystallogr. D. Biol Crystallogr. 54: 905- 21.

Canonaco, M. A., et al, (1986). Mechanism of translational initiation in prokaryotes. Evidence for a direct effect of IF2 on the activity of the 30 S ribosomal subunit, FEBS Lett 207:198-204.

Canonaco, M. A., et al, (1989). Alternative occupancy of a dual ribosomal binding site by mRNA affected by translation initiation factors, Eur J Biochem 182: 501-6.

Capel, M.S., et al, (1987) Science 238: 1403-6.

Carson, M. (1997) Ribbons, Methods Enzymol 277B: 493-505. Carter, A. P., et al, (2001). Crystal structure of an initiation factor bound to the 30S ribosomal subunit, Science 291, 498-501.

Carter, A. P., et al, (2000). Functional insights from the structure of the 30S ribosomal subunit and its interactions with antibiotics, Nature 407, 340-8.

Cate, J. H., et al, (1999). X-ray crystal structures of 70S ribosome functional complexes, Science 285, 2095-104.

Clemons, W. M., et al, (1999) Nature 400: 833-840.

Cooperman, B. S., et al, (1977). Photosensitized cross-linking of IF-3 to Escherichia coli 30 S subunits, FEBS Lett 16: 59-63.

Cooperman, B. S., et al, (1981). IF-3 crosslinking to Escherichia coli ribosomal 30 S subunits by three different light-dependent procedures: identification of 30 S proteins crosslinked to IF-3 -utilization of a new two-stage crosslinking reagent, p- nitrobenzylmaleimide, FEBS Lett 208: 554-62

Coπell, CC, et al, (1997) Cell 91, 705.

Crick, F.H. (1968) The origin of the genetic code, J. Mol Biol 38: 367-79. Culver, G. M., et al, (1999) Science 285: 2133-6.

Culver, G. M., et al, (2000). Directed hydroxyl radical probing of RNA from iron(II) tethered to proteins in ribonucleoprotein complexes, Methods Enzymol 318: 461-75.

Czworkowski, j., et al, (1994) The crystal structure of elongation factor G complexed with GDP, at 2.7 A resolution. Embo. J. 13: 36618. Dallas, A., et al, (1997) Structure 5: 1639.

De Bellis, D., et al, (1992) Structure-function analysis of Escherichia coli translation initiation factor IF3: tyrosine 107 and lysine 110 are required for ribosome binding, Biochemistry 31: 11984-90. Dokudovskaya, S. S., et al, (1993) mRNA-ribosome interactions, Biotechnol. Appl.

Biochem. 18: 149-55.

Dontsova, 0., et al, (1992) Three widely separated positions in the 16S RNA lie in or close to the ribosomal decoding region; a site-directed cross-linking study with mRNA analogues, EMBO J. 11: 3105-3116. Dόring, T. et al, (1994) EMBO J. 13: 2677-2685.

Ehresmann. C. βt al. (19861 Cross-linking of initiation factor IF3 to Escherichia coli 30S ribosomal subunit bv tians-diamminedichloroplatmumfiT): characterization of two cross linking sites in 16S rRNA: a possible way of functioning for IF3. Nucleic Acids Research 14: 4803-4821 . Feinberg, J., et al, (2001) Identification of molecular interactions between P site tRNA and the ribosome essential for tanslocation, Proc. Nat. Acad. Sci. 20: 11120-5.

Fourmy, D., (1996) Science 274: 1367-71.

Frank, J., et al, (1995a) A model of protein synthesis based on cryo-electron microscopy of the E. coli ribosome, Nature 376: 441-444. Frank, J., et al, (1995b) A model of the translational apparatus based on a three- dimensional reconstruction of the Escherichia coli ribosome, Biochem. Cell Biol 73: 757-65.

Frank, J., et al, (2000) Nature 406: 318-22.

Gabashvili, I.S., et al, (2000) Solution structure of the E. coli 70S ribosome at 11.5 A resolution, Cell 100: 537-49. Gabashvili, I.S., et al, (1999) Embo. J. 18: 6501-7.

Garcia, C, etal, (1995a). 1H and 15N resonance assignments and structure of the N- terminal domain of Escherichia coli initiation factor 3, Eur J Biochem 228, 395-402.

Garcia, C, et al, (1995b). Solution structure of the ribosome-binding domain of E. coli translation initiation factor IF3: homology with the U1A protein of the eukaryotic spliceosome, JMol Biol 254, 247-59.

Gavnlova, L. P., et al, (1976) Factor-free ("non-enzymic") and factor-dependent systems of translation of polyuridylic acid by Escherichia coli ribosomes, J. Mol Biol. 101: 537-52.

Gomez-Lorenzo, M.G., et al, (2000) Three-dimensional cryo-electron microscopy localization of EF2 in the Saccharomyces cerevisiae 80S ribosome at 17.5 A resolution, Embo. J. 19: 2710-8.

Gorini, L., (1971) Ribosomal discrimination of tRNAs. Nature 234: 261-264.

Green, R., et al, (1997) Ribosomes and Translation, Annu. Rev. Biochem. 66: 679- 716.

Green, R., et al, (1998) Ribosome-catalyzed peptide-bond formation with an A-site substrate covalently linked to 23S ribosomal RNA, Science 280: 286-9.

Greuer, B., et al, (1999) The cross-link from the upstream region of mRNA to ribosomal protein S7 is located in the C-terminal peptide: experimental verification of a prediction from modeling studies. RNA 5 : 1521 -5.

Grunberg-Manago, M., et al, (1975). Light-scattering studies showing the effect of initiation factors on the reversible dissociation of Escherichia coli ribosomes, JMol Biol 94, 461-78.

Gualerzi, C, et al, (1977) Initial rate kinetic analysis of the mechanism of initiation complex formation and the role of initiation factor IF-3 , Biochemistry 16:1684-9.

Gualerzi, C O., et al, (1990). Initiation of mRNA translation in prokaryotes, Biochemistry 29, 5881-9.

Gualerzi, C, et al, (2000). in The Ribosome: Structure, Function, Antibiotics, and Cellular Interactions; R. A. Gaπett, et al, eds. (Washington D.C., ASM Press). Guerrier-Takada, C, et al, (1983) The RNA moiety of ribonuclease P is the catalytic subunit of the enzyme, Cell 35: 849-857.

Gutell, R. R., et al, (1993) Nucleic Acids Res. 21: 3055-74.

Gutell, R. R., (1994) Nucleic Acids Res. 22: 3502-7.

Hansen, H.A., et al, (1990) Biochim. Biophys. Acta. 1050: 1. Hartz, D., et al, (1989). Selection of the initiator tRNA by Escherichia coli initiation factors, Genes Dev 3, 1899-912.

Hausner, T.P., et al, (1987) Evidence that the G2661 region of 23S rRNA is located at the ribosomal binding sites of both elongation factors, Biochimie 69: 911-23.

Herr, W., et al, (1979) Mechanism of ribosomal subunit association: discrimination of specific sites in 16 S RNA essential for association activity. J. Mo. Biol. 130: 433-49.

Hill, W. E. et al, Eds., (1990) The Ribosome: Structure, Function and Evolution, 123- 33, American Society for Microbiology, Washington, D.C., .

Hirsh, D., (1971) J. Mol. Biol. 58: 439-58.

Huttenhofer, A., et al, (1994) Footprinting mRNA-ribosome complexes with chemical probes, EMBO. J. 13: 3892-3901.

Jones, T. A., et al, (1997) Electron-density map interpretation, Methods Enzymol 277B: 173-208.

Joseph, S., et al, (1996) EMBO. J. 15: 910-16. Joseph, S., et al, (1997). Mapping the inside of the ribosome with an RNA helical ruler, Science 278,1093-8.

Joseph, S., et al, (2000) Methods Enzymol 318: 175-90.

Juzumiene, D. L, et al, (1995) Distribution of cross-links between mRNA analogues and 16S rRNA in Escherichia coli 70S ribosomes made under equilibrium conditions and their response to tRNA binding, J. Biol Chem. 270: 12794-12800.

Karimi, R., et al, (1999). Novel roles for classical factors at the interface between translation termination and initiation, Mol Cell 3, 601-9.

Kim, D.F., et al, (1999) Mol Cell 4: 859-64.

Kruger, K., et al, (1982) Self-splicing RNA: Autoexcision and autocyclization of the ribosomal RNA intervening sequence of Tetrahymena, Cell 31: 147-157.

Kunkel, T. A., et al, (1987). Rapid and efficient site-specific mutagenesis without phenotypic selection, Methods Enzymol 154, 367-82.

Kurland, C.G., et al, (1990) in The Ribosome: structure, function, and evolution, W. E. Hill, Ed. American Society of Microbiology, Washington, D.C. 513-526. Kycia, J. H., et al, (1995). Prokaryotic translation initiation factor IF3 is an elongated protein consisting of two crystallizable domains, Biochemistry 34, 6183-7.

Lake, J. A., ibid, 180-193.

Lata, K. R., et al, (1996) Three-dimensional reconstruction of the Escherichia coli 30S ribosomal subunit in ice. J. Mol. Biol 262: 43-52. La Teana, A., et al, (1995). From stand-by to decoding site. Adjustment of the mRNA on the 30S ribosomal subunit under the influence of the initiation factors, RNA 1, 772-82.

Lieberman, K.R., et al, (2000) J. Mol Biol 297: 1129-43.

Lill, R. et al, (1986) Biochemistry 25: 3245-55. Lodmell, J.S., et al, (1997) Sczence 277:1262-1267.

MacKeen, L. A., et al, (1980). Photochemical crosslinking of initiation factor-3 to Escherichia coli 30 S ribosomal subunits, JBiol Chem 255, 10526-31.

Makowski, I., et al, (1987) J. Mol. Biol 193: 819-22.

Malhotra, A., et al, (1998) J. Mol Biol 280. Mandal, N., et al, (1996) Role of the three consecutive G.:C base pairs conserved in the anticodon stem of initiator tRNAs in initiation of protein synthesis in Escherichia coli, RNA 2: 47382.

Mangroo, D., et al, (1995). Escherichia coli initiator tRNA: structure-function relationships and interactions with the translational machinery, Biochem Cell Biol 73, 1023- 31.

Matheson, A. T., et al, (1995) Biochem. Cell Biol. 73.

McCutcheon, J. P., et al, (1999). Location of translational initiation factor IF3 on the small ribosomal subunit, Proc Natl Acad Sci 96, 430-16. Meinnel, T., et al, (1999). Discrimination by Escherichia coli initiation factor IF3 against initiation on noncanonical codons relies on complementarity rules, JMol Biol 290, 825-37.

Merryman, C, et al, (1999a) Nucleotides in 23S rRNA protected by the association of 30S and 50S ribosomal subunts, J. Mol Biol 285: 107-13. Merryman, C, et al, (1999b) Nucleotides in 16S rRNA protected by the association of 30S and 50S ribosomal subunits, J. Mol Biol. 285: 97-105.

Mitchell, P. et al, (1992) Biochemistry 31: 3004-3011.

Moazed, D., et al, (1986a). Rapid chemical probing of conformation in 16 S ribosomal RNA and 30 S ribosomal subunits using primer extension, JMol Biol 187,399- 416.

Moazed, D., et al, (1986b) Transfer RNA shields specific nucleotides in 16S ribosomal RNA from attack by chemical probes, Cell 47: 985-994.

Moazed, D., et al, (1987) Interaction of antibiotics with functional sites in 16S ribosomal RNA, Nature 327: 389-394. Moazed, D., et al, (1989a) Cell 57: 585-597.

Moazed, D., et al, (1989b) Nature 342: 142-148.

Moazed, D., et al, (1990). Binding of tRNA to the ribosomal A and P sites protects two distinct sets of nucleotides in 16 S rRNA, JMol Biol 211, 135-45.

Moazed, D., et al, (1991) Proc. Natl Acad. Sci. USA 88: 3725-3728. Moazed, D., et al, (1995). Specific protection of 16 S rRNA by translational initiation factors, JMol Biol 248, 207-10.

Monro, R.E., (1967) J Mol. Biol. 26, 147.

Moore, P.B., et al, (1998) Annu. Rev. Biophys. Biomol. Struct. 27, 35.

Moreau, M., et al, (1997). Heteronuclear NMR studies of E. coli translation initiation factor IF3. Evidence that the inter-domain region is disordered in solution, JMol Biol 266,15- 22.

Mougel, M., et al, (1987) J. Mol. Biol 198: 91-107.

Mueller, F., et al, (1995) Biochem. Cell Biochem. 73: 767-773. Muralikrishna, P., et al, (1989). Escherichia coli initiation factor 3 protein binding to

30S ribosomal subunits alters the accessibility of nucleotides within the conserved central region of 16S rRNA, Biochemistry 28, 7505-10.

Murgola, E.J., et al, (1988) Mutant 16S ribosomal RNA: a codon-specific translational suppressor, Proc. Natl Acad. Sci. USA 85: 4162-5. Nikonov, S. V., et al, (1988) Biol Chem. 379, 795.

Nissen, P., et al, (1995) Crystal structure of the teRNAry complex of Phe-tRNA^pheι EF-Tu, and a GTP analog, Science 270: 1464-1472.

Nissen, P., et al, (2000) The structural basis of ribosome activity in peptide bond synthesis, Science 289: 920-30. Noller, H.F., et al, (1972) Functional modification of 16S ribosomal RNA by kethoxal, Proc. Natl Acad. Sci. 69: 3113-8.

Noller, H.F., et al, (1981a) Nucleic Acids Res. 9: 6167-89.

Noller, H.F., et al, (1981b) Science 212: 403-11.

Noller, H. F., et al, (1992) Science 256: 1416-1419. Noller. H.F., et al, (1990) The Ribosome: Structure, Function, and Evolution W. E.

Hill et al., Eds. American Society of Microbiology, Washington, D.C. 73-92.

O'Connor, M., et al, (1995) J. Mol Biol. 254: 838-47.

Ogle, J. M., et al, (2001). Recognition of cognate transfer RNA by the 30S ribosomal subunit, Science 292, 897-902. Otwinowski, Z. (1993) In Data Collection and Processing, L. Sawyer, et al., Eds.

(Warrington, UK: SERC Daresbury Laboratory), pp. 52-62.

Pape, T., et al, (1999) Induced fit in initial selection and proofreading of aminoacyl- tRNA on the ribosome. Embo. J. 18: 3800-7.

Pestka, S., (1967) Studies on the formation of transfer ribonucleic acid-ribosome complexes. II. A possible site on the 50 S subunit protecting aminoacyl transfer ribonucleic acid from deacylation. J Biol. Chem. 242: 4939-47.

Pioletti, M., et al, (2001). Crystal structures of complexes of the small ribosomal subunit with tetracycline, edeine and IF3, Embo J 20, 1829-1839.

Powers, T., et al, (1995). Hydroxyl radical footprinting of ribosomal proteins on 16S rRNA, RNA 1, 194-209.

Powers, T., et al, (1990) Dominant lethal mutations in a conserved loop in 16S rRNA, Proc. Natl. Acad. Sci. 87: 1042-1046.

Prince, J.B., et al, (1982) Covalent crosslinking of RNAlVal to 16S RNA at the ribosomal P site: identification of crosslinked residues. Proc. Natl Acad. Sci. USA 79: 5450- 4.

Ramakrishnan, V., et al, (1998) Trends Biochem. Sci. 23, 208.

Rheinberger, H., et al, Proc. Natl. Acad. Sci. 78, 5310 (1981).

Rinke-Appel, J., et al, (1993) Site-directed cross-linking of mRNA analogues to 16S ribosomal RNA; a complete scan of cross-links from all positions between '+1 ' and '+16' on the mRNA, downstream from the decoding site, Nucl Acids Res. 21: 2853-2859.

Rinke-Appel, J., et al, (1994) Contacts between 16S ribosomal RNA and mRNA, within the spacer region separating the AUG initiator codon and the Shine-Dalgarno sequence; a site-directed cross-linking study, Nuc Acids Res. 22: 3018-3025. Risuleo, G., et al., (1976). Specificity and properties of the destabilization, induced by initiation factor IF3 , of ternary complexes of the 30S ribosomal subunit, aminoacyl-tRNA and polynucleotides, European Journal of Biochemistry 67, 603-613.

Ryan, P.C, et al, (1991) J. Mol Biol. 221: 1257-1268.

Sabol, S., et al, (1974). Preparation of Radioactive Initiation Factor 3, Methods Enzymol 30, 39-44.

Sacerdot, C, et al, (1999). Mutations that alter initiation codon discrimination by Escherichia coli initiation factor IF3, JMol Biol 288, 803-10.

Samaha, R. R. et al, (1995) Nature 377: 309-14.

Schilling-Bartetzko, S., et al, (1992) J. Biol. Chem. 267: 4693-702. Schluenzen, F., et al, (2000). Structure of functionally activated small ribosomal subunit at 3.3 angstroms resolution, Cell 102, 615-23.

Schnitzer, W., et al, (1997) Proc. Natl. Acad. Sci. 94: 12823-8.

Semenkov, Y.P., et al, (2000) Energetic contribution of tRNA hybrid state formation to translocation catalysis on the ribosome, Nat. Struct. Biol. 1: 1027-31. Serdyukl., I., et al, (1992) Biochimie 74: 299-306.

Sergiev, P. V., et al, (1997) The path of mRNA through the bacterial ribosome: a site-directed crosslinking study using new photoreactive derivatives of guanosine and uridine. RNA 3: 464-75.

Shapkina, T. G., et al, (2000). Initiation factor 3-induced structural changes in the 30 S ribosomal subunit and in complexes containing tRNA(f)(Met) and mRNA, JMol Biol 299, 615-28.

Shatsky, I. N., et al. , (1991) How does the mRNA pass through the ribosome? Biochimie 73: 937-45. Shine, J., et al, (1974) The 3'-terminal sequence of E coli 16S ribosomal RNA complementarity to nonsense triplets and ribosome binding sites. Proc. Nat. Acad. Sci. USA 71: 1342-1346.

Sonenberg, N., et al, (2000). Translational Control of Gene Expression (Cold Spring Harbor, NY, CSH Lab Press). Spirin, A.S. (1969) A model of the functioning ribosome: locking and unlocking of the ribosome subparticles, Cold Spring Harb. Symp. Quant. Biol 34: 197-207.

Stark, H., et al, (1997a) Visualization of elongation factor Tu on the Escherichia coli ribosome, Nature 389: 403-406.

Steitz, J. A. (1969) Polypeptide chain initiation: nucleotide sequences of the three ribosomal binding sites in bacteriophage R17 RNA, Nature 224: 957-64.

Steitz, J.A., et al, (1975) How ribosomes select initiator regions in mRNA: base pair formation between the 3' term inns of 16S rRNA and the mRNA during initiation of protein synthesis in Escherichia coli, Proc. Natl Acad. Sci. USA 72: 4734-8.

Stern, S., (1988a) J. Mol. Biol 204: 447-481. Stern, S., et al, (1988b). Structural analysis of RNA using chemical and enzymatic probing monitored by primer extension, Methods Enzymol 164, 481-9.

Stδffler-Meilecke, et al, The Ribosome. Structure, Function and Evolution

Stδffler, G., et al, (1984). Immunoelecrron Microscopy of Ribosomes, Annu Rev Biophys Bioeng 13, 303-330. Subramanian, A. R., et al., (1970). Activity of initiation factor F3 in dissociating

Escherichia coli ribosomes, Nature 228, 1273-5.

Sussman, J. K., Simons, E. L., and Simons, R. W. (1996). Escherichia coli translation initiation factor 3 discriminates the initiation codon in vivo, Mol Microbiol 21, 347-60.

Szewczak, A.A., et al, (1995) J. Mol. Biol 247, 81. Tapprich, W. E., Goss, D. J., and Dahlberg, A. E. (1989). Mutation at position 791 in

Escherichia coli 16S ribosomal RNA affects processes involved in the initiation of protein synthesis, Proc. Natl Acad. Sci. 86, 4927-31.

Tissieres, A., et al, (1958) Ribunucleoprotein particles from E. coli, Nature 182: 778- 780. Tocilj, A., et al, (1999) Proc. Natl Acad. Sci. USA 96: 14252-7. Trakhanov, S., et al, (1987) FEBS Lett. 220: 319. Trakhanov, S., et al, (1989) J Mol Biol 209: 327-8. von Ahsen, U., et al, (1995) Identification of bases in 16S rRNA essential for tRNA binding at the 30S ribosomal P site, Science 261: 234-7. von Bohlen, K., et al, (1991) J. Mol Biol. 222:11-5. Watson, J.D., et al, (1964) Bull Soc. Chim. Biol 46, 1399. Welch, M., (1995) Biochem. 34: 385-90.

Wickstrom, E. (1981). Physical parameters of Escherichia coli translational initiation factor 3 binding to τpo\γ(A),FEBS lett 128, 154-6.

Wickstrom, E., et al, (1986). Circular dichroism and 500-MHz proton magnetic resonance studies of the interaction of Escherichia coli translational initiation factor 3 protein with the 16S ribosomal RNA 3' cloacin fragment, Biochemistry 25, 2770-7.

Wilson, K., et al, (1998) Molecular movement inside the translational engine, Cell 92: 337-349.

Wimberly, B.T., et al, (1999) Cell 97: 491-502.

Wimberly, B. T., et al, (2000). Structure of the 30S ribosomal subunit, Nature 407, 327-39.

Woese, C.R., et al, (1980) Nucleic Acids Res 8: 2275-93. Yarns, M., et al, (1995) fRNA: Structure, biosynthesis and function, D. Soil, et al,

Eds. American Society for Microbiology, Washington, DC 20005, pp. 443-469. Yonath, A., et al, (1980) Biochem. Lit. 1: 428.

Yoshizawa, S., et al, (1999) Recognition of the codon-anticodon helix by ribosomal RNA, Science 285: 1722-5. Yusupov, M. M., et al, (1987) Interaction of antibiotics with functional sites in 16S ribosomal RNA, Nature 327: 389-394.

Yusupov, M. M., et al, (1989) Intermediate states in the movement of transfer RΝA in the ribosome, Nature 342: 142-148.

Yusupov, M. M., et al, (1990) Binding of fRΝA to the ribosomal A and P sites protects two distinct sets of nucleotides in 16S rRΝA, J. Mol Biol 211: 135-145. Yusupov, M. M., et al, (1991) Biochimie 73: 887-97.

Yusupov, M. M., et al, (1994) Collaborative Computing Project Number 4, Acta Crystallogr. D50: 760-763.

Yusupov, M. M., et al, (2001) Crystal Structure of the Ribosome at 5.5 A Resolution, Science 292, 883-896.

Yusupova, G. Z., et al, (1991) FEBS Lett. 290: 69.

Yusupova, G. Z., et al, (2001) The Path of Messenger RNA Through the Ribosome. Cell 106: 233-241.

APPENDIX I

Table VI

¹ Structural coordinates have been deposited with the RCSB and are accessible using the indicated IDs (e.g., at www.ncbi.nlm.nih.gov).

File A

Title Crystal Structure of The Ribosome At 5.5 A Resolution. This File, IGix, Contains The 30s Ribosome subunit, Three tRNA, and Mrna Molecules. 50s Ribosome subunit is in The File lGiy Classification Ribosome

Compound Mol_ιd: 1; Molecule: 30s 16s Ribosomal RNA; Chain: A Mol_ιd: 2; Molecule: tRNA(Phe); chain: B, c; Engineered: Yes; Other_Details: A-site tRNA Chain B, P-site tRNA chain C Mol_ld: 3; Molecule: tRNA(Phe); chain: D; Engineered: Yes; Other_Details: E-site tRNA

Mol_ιd: 4; Molecule: A- and P-site Messenger RNA codons; chain: 1;

Enginee red: Yes; Other_Details: 6 Nt Long Mrna Fragment Mol d: 5 M Molecule 30S Ribosomal Protein S2 chai n : E

Mol Id: 6 M Molecule: 30S Ribosomal Protein S3 Chai n : F

Mol Id: 7 M Molecule: 30S Ribosomal Protein S4 Chain: G

Mol Id: 8 M Molecule: 30s Ribosomal Protein S5 chain: H

Mol Id: 9 M Molecule: 30S Ribosomal Protein S6 chain: I

Mol Id: 10; Molecule 30s Ribosomal Protein S7; Chain: 3

Mol id: ii; Molecule 30S Ribosomal protein S8; Chain: K

Mol Id: 12; Molecule 30S Ribosomal protein S9; Chai n : L

Mol id: 13; Molecule 30s Ribosomal prote n S10 chai n :

Mol id: 14; Molecule 30s Ribosomal protein Sll Chai n :

Mol id: 15; Molecule 30S Ribosomal prote n S12 Chai n :

Mol Id: 16; Molecule 30s Ribosomal protein S13 chain:

Mol Id: 17; Molecule 30S Ribosomal Protein S14 Chai n :

Mol Id: 18; Molecule 30S Ribosomal Protein S15 chai n :

Mol id: 19; Molecule 30S Ribosomal Prote n S16 Chai n :

Mol Id: 20; Molecule 30s Ribosomal protein S17 chai n :

Mol Id: 21; Molecule 30s Ribosomal Protein S18 chai n :

Mol d: 22; Molecule 30s Ribosomal Protein S19 chai n :

Mol id: 23; Molecule 30S Ribosomal Prote n S20 chai n :

Mol Id: 24; Molecule 30s Ribosomal Protein Thx chai n :

Exp. Method X-ray Diffraction

RIBOSC )ME 30-MAR-01 IGIX

TITLE CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.5 A RESOLUTION. THIS

TITLE 2 FILE, IGIX, CONTAINS THE 30S RIBOSOME SUBUNIT, THREE TRNA,

TITLE 3 AND MRNA MOLECULES. 50S RIBOSOME SUBUNIT IS IN THE FILE

TITLE 4 lGIY

COMPND MOL_ID: 1;

COMPND 2 MOLECULE: 30S 16S RIBOSOMAL RNA;

COMPND 3 CHAIN: A;

COMPND 4 MOL_ID: 2;

COMPND 5 MOLECULE: TRNA(PHE);

COMPND 6 CHAIN: B, C;

COMPND 7 ENGINEERED: .YES;

COMPND 8 OTHER_DETAILS: A-SITE TRNA CHAIN B, P-SITE TRNA CHAIN C;

Appendix 1 ■— 1 of372 COMPND 9 MOL_ID: 3;

COMPND 10 MOLECULE: TRNA(PHE) ;

COMPND 11 CHAIN: D;

COMPND 12 ENGINEERED: YES;

COMPND 13 OTHER_DETAILS: E-SITE TRNA;

COMPND 14 MOL_ID: 4;

COMPND 15 MOLECULE: A- AND P-SITE MESSENGER RNA CODONS;

COMPND 16 CHAIN: 1;

COMPND 17 ENGINEERED: YES;

COMPND 18 OTHER_DETAILS : 6 NT LONG MRNA FRAGMENT;

COMPND 19 MOL_ID: 5;

COMPND 20 MOLECULE: 30S RIBOSOMAL PROTEIN S2 ;

COMPND 21 CHAIN: E;

COMPND 22 MOL_ID: 6;

COMPND 23 MOLECULE: 30S RIBOSOMAL PROTEIN S3;

COMPND 24 CHAIN: F;

COMPND 25 MOL_ID: 7;

COMPND 26 MOLECULE: 30S RIBOSOMAL PROTEIN S4;

COMPND 27 CHAIN: G;

COMPND 28 MOL_ID: 8;

COMPND 29 MOLECULE: 30S RIBOSOMAL PROTEIN S5 ;

COMPND 30 CHAIN: H;

COMPND 31 MOL_ID: 9;

COMPND 32 MOLECULE: 30S RIBOSOMAL PROTEIN S6;

COMPND 33 CHAIN: I;

COMPND 34 MOL_ID: 10;

COMPND 35 MOLECULE: 30S RIBOSOMAL PROTEIN S7;

COMPND 36 CHAIN: J;

COMPND 37 MOL_ID: 11;

COMPND 38 MOLECULE: 30S RIBOSOMAL PROTEIN S8;

COMPND 39 CHAIN: K;

COMPND 40 MOL_ID: 12;

COMPND 41 MOLECULE: 30S RIBOSOMAL PROTEIN S9;

COMPND 42 CHAIN: L;

COMPND 43 MOL_lD: 13;

COMPND 44 MOLECULE: 30S RIBOSOMAL PROTEIN S10;

COMPND 45 CHAIN: M;

COMPND 46 MOL_lD: 14;

COMPND 47 MOLECULE: 30S RIBOSOMAL PROTEIN Sll;

COMPND 48 CHAIN: N;

COMPND 49 MOL_ID: 15;

COMPND 50 MOLECULE: 30S RIBOSOMAL PROTEIN S12 ;

COMPND 51 CHAIN: O;

COMPND 52 MOL_ID: 16;

COMPND 53 MOLECULE: 30S RIBOSOMAL PROTEIN Sl3 ;

COMPND 54 CHAIN: P;

COMPND 55 MOL_ID: 17;

COMPND 56 MOLECULE: 30S RIBOSOMAL PROTEIN S14;

COMPND 57 CHAIN: Q;

COMPND 58 M0L_ID: 18;

COMPND 59 MOLECULE: 30S RIBOSOMAL PROTEIN S15 ;

COMPND 60 CHAIN: R;

COMPND 61 MOL_ID: 19;

COMPND 62 MOLECULE: 30S RIBOSOMAL PROTEIN S16;

COMPND 63 CHAIN: S;

COMPND 64 M0L_ID: 20;

COMPND 65 MOLECULE: 30S RIBOSOMAL PROTEIN S17 ;

COMPND 66 CHAIN: T;

COMPND 67 M0L_ID: 21;

COMPND 68 MOLECULE: 30S RIBOSOMAL PROTEIN S18;

COMPND 69 CHAIN: U;

COMPND 70 MOL_ID: 22;

COMPND 71 MOLECULE: 30S RIBOSOMAL PROTEIN S19;

COMPND 72 CHAIN: V;

COMPND 73 M0L_ID: 23;

COMPND 74 MOLECULE: 30S RIBOSOMAL PROTEIN S20;

COMPND 75 CHAIN: ;

COMPND 76 MOL_ID: 24;

COMPND 77 MOLECULE: 30S RIBOSOMAL PROTEIN THX;

COMPND 78 CHAIN: X

SOURCE MOL_ID: 1;

SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 3 ORGANISM_COMMON : BACTERIA;

SOURCE 4 MOL_ID: 2;

SOURCE 5 SYNTHETIC: YES;

SOURCE 6 OTHER_DETAILS: SEQUENCE NATURALLY OCCURS IN SACCHAROMYCES

SOURCE 7 CEREVISIAE;

SOURCE 8 MOL_ID: 3;

SOURCE 9 SYNTHETIC: YES;

SOURCE 10 OTHER_DETAILS: SEQUENCE NATURALLY OCCURS IN SACCHAROMYCES

SOURCE 11 CEREVISIAE;

SOURCE 12 MOL_ID: 4;

SOURCE 13 SYNTHETIC: YES;

SOURCE 14 MOL_ID: 5;

SOURCE 15 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 16 ORGANISM_COMMON: BACTERIA;

SOURCE 17 MOL_ID: 6;

Appendix 1 — 2 of 372 SOURCE 18 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 19 ORGANISM_COMMON: BACTERIA;

SOURCE 20 MOL_ID: 7;

SOURCE 21 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 22 ORGANISM_COMMON: BACTERIA;

SOURCE 23 MOL_ID: 8;

SOURCE 24 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 25 ORGANISM_COMMON: BACTERIA;

SOURCE 26 MOL_lD: 9;

SOURCE 27 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 28 ORGANISM_COMMON : BACTERIA;

SOURCE 29 MOL_lD: 10;

SOURCE 30 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 31 ORGANISM_COMMON: BACTERIA;

SOURCE 32 MOL_ID: 11;

SOURCE 33 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 34 ORGANISM_COMMON: BACTERIA;

SOURCE 35 MOL_ID: 12;

SOURCE 36 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 37 ORGANISM_COMMON: BACTERIA;

SOURCE 38 MOL_lD: 13;

SOURCE 39 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 40 ORGANISM_COMMON: BACTERIA;

SOURCE '41 MOL_lD: 14;

SOURCE 42 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 43 ORGANISM_COMMON: BACTERIA;

SOURCE 44 MOL_lD: 15;

SOURCE 45 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 46 ORGANISM_COMMON: BACTERIA;

SOURCE 47 MOL_lD: 16;

SOURCE 48 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 49 ORGANISM_COMMON: BACTERIA;

SOURCE 50 MOL_ID: 17;

SOURCE 51 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 52 ORGANISM_COMMON : BACTERIA;

SOURCE 53 MOL_ID: 18;

SOURCE 54 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 55 ORGANISM_COMMON: BACTERIA;

SOURCE 56 MOL_ID: 19;

SOURCE 57 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 58 ORGANISM_COMMO : BACTERIA;

SOURCE 59 MOL_ID: 20;

SOURCE 60 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 61 ORGANISM_COMMON : BACTERIA;

SOURCE 62 MOL_ID: 21;

SOURCE 63 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 64 ORGANISM_COMMON : BACTERIA;

SOURCE 65 MOL_ID: 22;

SOURCE 66 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 67 ORGANISM_COMMON: BACTERIA;

SOURCE 68 MOL_lD: 23;

SOURCE 69 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 70 ORGANISM_COMMON : BACTERIA;

SOURCE 71 MOL_ID: 24;

SOURCE 72 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 73 ORGANISM_COMMON: BACTERIA

KEY DS RIBOSOME ASSEMBLY, PROTEIN SYNTHESIS, LIFE

EXPDTA X-RAY DIFFRACTION

AUTHOR M.M. YUSUPOV, G.Z.YUSUPOVA,A. BAUCOM.K.LIEBERMAN.T.N. EARNEST,

AUTHOR 2 3. H.D.CATE, H.F.NOLLER

REVDAT 2 01-JUN-Ol IGIX 1 TITLE

REVDAT 1 04-MAY-01 IGIX 0

3 NL AUTH M.M. USUPOV,G.Z.YUSUPOVA,A. BAUCOM.K. IEBERMA ,

3RNL AUTH 2 T. N. EARNEST, . H.D. CATE, H.F. NOLLER

₃RNL TITL CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.5 A

JRNL TITL 2 RESOLUTION

3RNL REF SCIENCE V. 292 883 2001

3RNL REFN ASTM SCIEAS US ISSN 0036-8075

REMARK

REMARK

REMARK RESOLUTION. 5.50 ANGSTROMS.

REMARK

REMARK REFINEMENT.

REMARK PROGRAM

REMARK AUTHORS JONES , ZOU, COWAN , K3ELDGAARD

REMARK

REMARK DATA USED IN REFINEMENT.

REMARK RESOLUTION RANGE HIGH (ANGSTROMS) 5.50

REMARK RESOLUTION RANGE LOW (ANGSTROMS) 250.00

REMARK DATA CUTOFF (SIGMA(F)) NULL

REMARK DATA CUTOFF HIGH (ABS(F)) NULL

REMARK DATA CUTOFF LOW (ABS(F)) NULL

REMARK COMPLETENESS (WORKING+TEST) (%) 95.3

REMARK NUMBER OF REFLECTIONS 209044

REMARK

REMARK

REMARK FIT TO DATA USED IN REFINEMENT.

Appendix 1 — 3 of372 REMARK CROSS-VALIDATION METHOD NULL REMARK FREE R VALUE TEST SET SELECTION NULL REMARK R VALUE (WORKING SET) NULL REMARK FREE R VALUE NULL REMARK FREE R VALUE TEST SET SIZE (%) NULL REMARK FREE R VALUE TEST SET COUNT NULL REMARK ESTIMATED ERROR OF FREE R VALUE NULL REMARK REMARK FIT IN THE HIGHEST RESOLUTION BIN. REMARK TOTAL NUMBER OF BINS USED NULL REMARK BIN RESOLUTION RANGE HIGH (A) NULL REMARK BIN RESOLUTION RANGE LOW (A) NULL REMARK BIN COMPLETENESS (WORKING+TEST) (%) NULL REMARK REFLECTIONS IN BIN (WORKING SET) NULL REMARK BIN R VALUE (WORKING SET) NULL REMARK BIN FREE R VALUE NULL REMARK BIN FREE R VALUE TEST SET SIZE (%) NULL REMARK BIN FREE R VALUE TEST SET COUNT NULL REMARK ESTIMATED ERROR OF BIN FREE R VALUE NULL REMARK REMARK NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK PROTEIN ATOMS 2396 REMARK NUCLEIC ACID ATOMS 6513 REMARK HETEROGEN ATOMS 0 REMARK SOLVENT ATOMS 0 REMARK REMARK B VALUES. REMARK FROM WILSON PLOT (A**2) NULL REMARK MEAN B VALUE (OVERALL, A**2) NULL REMARK OVERALL ANISOTROPIC B VALUE. REMARK Bll (A**2) NULL REMARK B22 (A**2) NULL REMARK B33 (A**2) NULL REMARK B12 (A**2) NULL REMARK B13 (A**2) NULL REMARK B 3 (A**2) NULL REMARK REMARK ESTIMATED COORDINATE ERROR. REMARK ESD FROM LUZΣATI PLOT (A) NULL REMARK ESD FROM SIGMAA (A) NULL REMARK LOW RESOLUTION CUTOFF (A) NULL REMARK REMARK CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK ESD FROM C-V LUZZATI PLOT (A) NULL REMARK ESD FROM C-V SIGMAA (A) NULL REMARK REMARK RMS DEVIATIONS FROM IDEAL VALUES. REMARK BOND LENGTHS (A) NULL REMARK BOND ANGLES (DEGREES) NULL REMARK DIHEDRAL ANGLES (DEGREES) NULL REMARK IMPROPER ANGLES (DEGREES) NULL REMARK REMARK ISOTROPIC THERMAL MODEL : NULL REMARK REMARK ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK MAIN-CHAIN BOND (A**2) NULL NULL REMARK MAIN-CHAIN ANGLE (A**2) NULL NULL REMARK SIDE-CHAIN BOND (A**2) NULL NULL REMARK SIDE-CHAIN ANGLE (A**2) NULL NULL REMARK REMARK REMARK NCS MODEL : NULL REMARK REMARK NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK GROUP 1 POSITIONAL (A) NULL ; NULL REMARK GROUP 1 B-FACTOR (A**2) NULL ; NULL REMARK REMARK PARAMETER FILE 1 : NULL REMARK TOPOLOGY FILE 1 : NULL REMARK REMARK OTHER REFINEMENT REMARKS: THE MODEL WAS BUILT BY MANUAL REMARK FITTING OF INDIVIDUAL MOLECULES INTO THE EXPERIMENTAL REMARK ELECTRON DENSITY USING THE GRAPHIC PROGRAM O. REMARK REMARK 4 IGIX COMPLIES WITH FORMAT V. 2.3, 09-3ULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY THE NUCLEIC ACID DATABASE REMARK 100 ON 03-APR-2001. REMARK 100 THE NDB ID CODE IS RR0031. REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED 04* INSTEAD OF Ol*. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION

Appendix 1 — 4 of 372 REMARK 200 DATE OF DATA COLLECTION : NULL

REMARK 200 TEMPERATURE (KELVIN) : 100.0

REMARK 200 PH : NULL

REMARK 200 NUMBER OF CRYSTALS USED : 2

REMARK 200

REMARK 200 SYNCHROTRON (Y/N) : Y

REMARK 200 RADIATION SOURCE : ALS

REMARK 200 BEAMLINE : 5.0.2

REMARK 200 X-RAY GENERATOR MODEL : NULL

REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M

REMARK 200 WAVELENGTH OR RANGE (A) : 1.100

REMARK 200 MONOCHROMATOR : NULL

REMARK 200 OPTICS : NULL

REMARK 200

REMARK 200 DETECTOR TYPE : CCD

REMARK 200 DETECTOR MANUFACTURER ADSC QUANTUM 4

REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO

REMARK 200 DATA SCALING SOFTWARE : SCALEPACK

REMARK 200

REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 209044

REMARK 200 RESOLUTION RANGE HIGH (A) : 5.000

REMARK 200 RESOLUTION RANGE LOW (A) : 250.000

REMARK 200 REJECTION CRITERIA (SIGMA(l)) : 0.000

REMARK 200

REMARK 200 OVERALL.

REMARK 200 COMPLETENESS FOR RANGE ( ) : 95.3

REMARK 200 DATA REDUNDANCY : 2.800

REMARK 200 R MERGE (I) : NULL

REMARK 200 R SYM (i) : 0.09400

REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL

REMARK 200

REMARK 200 IN THE HIGHEST RESOLUTION SHELL.

REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 5.50

REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 5.70

REMARK 200 COMPLETENESS FOR SHELL (%) : 95.0

REMARK 200 DATA REDUNDANCY IN SHELL : 2.80

REMARK 200 R MERGE FOR SHELL (I) : 0.30800

REMARK 200 R SYM FOR SHELL (i) : 0.30800

REMARK 200 <l/SIGMA(l)> FOR SHELL : 3.300

REMARK 200

REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH

REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD

REMARK 200 SOFTWARE USED: CCP4

REMARK 200 STARTING MODEL: NULL

REMARK 200

REMARK 200 REMARK: NULL

REMARK 280

REMARK 280 CRYSTAL

REMARK 280 SOLVENT CONTENT, VS (%) : NULL

REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA) : NULL

REMARK 280

REMARK 280 CRYSTALLIZATION CONDITIONS: NULL

REMARK 290

REMARK 290 CRYSTALLOGRAPHIC SYMMETRY

REMARK 290 SYMMETRY OPERATORS . FOR SPACE GROUP: 1 4 2 2

REMARK 290

REMARK 290 SYMOP SYMMETRY

REMARK 290 NNNMMM OPERATOR

REMARK 290 1555 X,Y,Z

REMARK 290 2555 -X,-Y,Z

REMARK 290 3555 -Y,X,Z

REMARK 290 4555 Y,-X,Z

REMARK 290 5555 -X,Y,-Z

REMARK 290 6555 X.-Y.-Z

REMARK 290 7555 Y,X,-Z

REMARK 290 8555 -Y,-X,-Z

REMARK 290 9555 l/2+X,l/2+Y,l/2+Z

REMARK 290 10555 l/2-X,l/2-Y,l/2+Z

REMARK 290 11555 l/2-Y,l/2+X,l/2+Z

REMARK 290 12555 l/2+Y,l/2-X,l/2+Z

REMARK 290 13555 l/2-X,l/2+Y,l/2-Z

REMARK 290 14555 l/2+X,l/2-Y,l/2-Z

REMARK 290 15555 l/2+Y,l/2+X,l/2-Z

REMARK 290 16555 l/2-Y,l/2-X,l/2-Z

REMARK 290

REMARK 290 WHERE NNN -> OPERATOR NUMBER

REMARK 290 MMM -> TRANSLATION VECTOR

REMARK 290

REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS

REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM

REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY

REMARK 290 RELATED MOLECULES.

REMARK 290 SMTRYl 1 1.000000 0.000000 0.000000 0.00000

REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000

REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000

REMARK- 290 - SMTRYl - 2 -IrOOOOOO 0.000000 0-.000000 0.00000

REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000

Appendix 1 — 5 of 372 REMARK 290 SMTRY3 0.000000 1.000000 0.00000 REMARK 290 SMTRYl 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 1.000000 0.00000 REMARK 290 SMTRYl 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 1.000000 0.00000 REMARK 290 SMTRYl -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 -1.000000 0.00000 REMARK 290 SMTRYl 000000 0.000000 0.00000 REMARK 290 SMTRY2 000000 0.000000 0.00000 REMARK 290 SMTRY3 000000 -1.000000 0.00000 REMARK 290 SMTRYl 000000 0.000000 0.00000 REMARK 290 SMTRY2 000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 1.000000 0.00000 REMARK 290 SMTRYl 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 -1.000000 0.00000 REMARK 290 SMTRYl 1.000000 0.000000 253.60000 REMARK 290 SMTRY2 0.000000 0.000000 253.60000 REMARK 290 SMTRY3 0.000000 1.000000 401.83000 REMARK 290 SMTRYl -1.000000 0.000000 253.60000 REMARK 290 SMTRY2 0.000000 0.000000 253.60000 REMARK 290 SMTRY3 0.000000 1.000000 401.83000 REMARK 290 SMTRYl 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 1.000000 0.000000 253.60000 REMARK 290 SMTRY3 0.000000 1.000000 401.83000 REMARK 290 SMTRYl 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 -1.000000 0.000000 253.60000 REMARK 290 SMTRY3 0.000000 1.000000 401.83000 REMARK 290 SMTRYl -1.000000 0.000000 253.60000 REMARK 290 SMTRY2 0.000000 0.000000 253.60000 REMARK 290 SMTRY3 0.000000 -1.000000 401.83000 REMARK 290 SMTRYl 000000 0.000000 253.60000 REMARK 290 SMTRY2 0.000000 0.000000 253.60000 REMARK 290 SMTRY3 0.000000 -1.000000 401.83000 REMARK 290 SMTRYl 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 1.000000 0.000000 253.60000 REMARK 290 SMTRY3 0.000000 1.000000 401.83000 REMARK 290 SMTRYl 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 16 -1.000000 0.000000 253.60000 REMARK 290 SMTRY3 16 0.000000 1.000000 401.83000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT REMARK 300 WHICH CONSISTS OF 25CHAIN(S). SEE REMARK 350 FOR REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S) . REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, 1, E, F, G , H , REMARK 350 I, 3 , K, L, M, N, O, P, Q, R, S, T, U, V, W, X REMARK 350 BIOMTl 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 400 REMARK 400 COMPOUND REMARK 400 REMARK 400 PDB ENTRIES IGIX AND lGIY REPRESENT ONE CRYSTAL REMARK 400 STRUCTURE OF THE THERMUS THERMOPHILUS 70S RIBOSOME. REMARK 400 REMARK 400 THIS FILE, IGIX, CONTAINS ONLY MOLECULES OF REMARK 400 THE 30S RIBOSOMAL SUBUNIT, THREE TRNA MOLECULES REMARK 400 AND AN MRNA FRAGMENT. THE 50S SUBUNIT IS IN THE REMARK 400 PDB FILE lGIY. REMARK 400 REMARK 400 70S RIBOSOME PARTICLE ORIGINATES FROM THERMUS REMARK 400 THERMOPHILUS. HOWEVER, INITIAL MODELS OF SOME OF REMARK 400 ITS CONSTITUENTS WERE TAKEN FROM STRUCTURES FROM REMARK 400 OTHER ORGANISMS. REMARK 400 REMARK 400 THE FOLLOWING LISTS CHAIN ID (AS IN THE COMPND REMARK 400 RECORDS ABOVE) , THE PDB ID OF THE STRUCTURAL REMARK 400 MODEL AND THE SOURCE ORGANISM OF THAT MODEL FOR REMARK 400 EACH BIOMOLECULE IN IGIX AND lGIY. REMARK 400 REMARK 400 REMARK 400 30S SMALL SUBUNIT, PDB FILE IGIX

Appendix 1 — 6 of 372 REMARK 400 REMARK 400 REMARK 400 ===> 30S 16S RIBOSOMAL RNA, CHAIN A REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> TRNA(PHE), CHAIN B, C REMARK 400 1EW, 1FFZ SACHROMYCES CEREVISIAE REMARK 400 ===> TRNA(PHE), CHAIN D REMARK 400 1GTR, 1B23, 3TRA NO SEQUENCE ENTRY REMARK 400 ===> 30S RIBOSOMAL PROTEIN S2 , CHAIN E REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S3, CHAIN F REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S4, CHAIN G REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S5 , CHAIN H REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S6, CHAIN I REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S7 , CHAIN J REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S8, CHAIN K REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S9, CHAIN L REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S10, CHAIN M REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sll, CHAIN N REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sl2 , CHAIN O REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S13 , CHAIN P REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S14, CHAIN Q REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S15 , CHAIN R REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sl6, CHAIN S REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S17 , CHAIN T REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sl8, CHAIN U REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sl9, CHAIN V REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S20 , CHAIN W REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN THX, CHAIN X REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 REMARK 400 REMARK 400 50S LARGE SUBUNIT, PDB FILE lGIY REMARK 400 REMARK 400 REMARK 400 ===> 50S 23S RIBOSOMAL RNA, CHAIN A <=== REMARK 400 IFFK THERMUS THERMOPHILUS REMARK 400 ===> 50S 5S RIBOSOMAL RNA, CHAIN B <=== REMARK 400 IFFK THERMUS THERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN Ll, CHAIN C <=== REMARK 400 NO PUBLIC COORDINATES FOR THE MODEL REMARK 400 THERMUS AQUATICUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN L2 , CHAIN D <=== REMARK 400 1RL2 (RESIDUES 61-197), BACILLUS STEAROTHERMOPHILUS REMARK 400 IFFK (RESIDUES 138-203), HALOARCULA MARISMORTUI REMARK 400 50S RIBOSOMAL PROTEIN L3 , CHAIN E REMARK 400 IFFK HALOARCULA MARISMORTUI (L3P) REMARK 400 50S RIBOSOMAL PROTEIN L4, CHAIN F REMARK 400 IFFK HALOARCULA MARISMORTUI (L4E) REMARK 400 50S RIBOSOMAL PROTEIN L5 , CHAIN G REMARK 400 IFFK HALOARCULA MARISMORTUI (L5P) REMARK 400 50S RIBOSOMAL PROTEIN L6, CHAIN H REMARK 400 ΪRL6 BACILLUS STEAROTHERMOPHILUS REMARK 400 ===> 5500SS RRIIBBOOSSOOMMAALL PPRROOTTEEIINN LL77//LL1122 ,, CCHHAAIINN II,, 3 <=== REMARK 400 1DD3 THERMOTOGA MARITIMA REMARK 400 50S RIBOSOMAL PROTEIN L9, CHAIN K REMARK 400 1DIV BACILLUS STEAROTHERMOPHILUS REMARK 400 50S RIBOSOMAL PROTEIN Lll, CHAIN L REMARK 400 lMMS THERMOTOGA MARITIMA REMARK 400 50S RIBOSOMAL PROTEIN Ll3 , CHAIN M REMARK 400 IFFK HALOARCULA MARISMORTUI (L13P) REMARK 400 50S RIBOSOMAL PROTEIN L14, CHAIN N REMARK 400 1WHI BACILLUS STEAROTHERMOPHILUS REMARK 400 50S RIBOSOMAL PROTEIN L15 , CHAIN O REMARK 400 IFFK HALOARCULA MARISMORTUI (L15P) REMARK 400 50S RIBOSOMAL PROTEIN L16, CHAIN P REMARK 400 IFFK NO SEQUENCE ENTRY FOUND REMARK 400 50S RIBOSOMAL PROTEIN L18, CHAIN Q REMARK 400 IFFK HALOARCULA MARISMORTUI (LlδP)

Appendix 1 — 7 of372 REMARK 400 ====> 50S RIBOSOMAL PROTEIN L19, CHAIN R <====

REMARK 400 : LFFK HALOARCULA MARISMORTUI (L24E)

REMARK 400 = ===> 50S RIBOSOMAL PROTEIN L22, CHAIN S <= ===

REMARK 400 1BXE THERMUS THERMOPHILUS

REMARK 400 = ===> 50S RIBOSOMAL PROTEIN L23, CHAIN T <= ===

REMARK 400 : LFFK HALOARCULA MARISMORTUI (L23P)

REMARK 400 = ===> 50S RIBOSOMAL PROTEIN L24, CHAIN u ===,

REMARK 400 : LFFK HALOARCULA MARISMORTUI (L24P)

REMARK 400 = ===> 50S RIBOSOMAL PROTEIN L25, CHAIN V <-- ===

REMARK 400 : LDFU ESCHERICHIA COLI

REMARK 400 = ===> 50S RIBOSOMAL PROTEIN L29, CHAIN w ===

REMARK 400 : LFFK HALOARCULA MARISMORTUI (L29P)

REMARK 400 = ===> 50S RIBOSOMAL PROTEIN L30, CHAIN X <-- ===

REMARK 400 : LBXY THERMUS THERMOPHILUS

REMARK 900

REMARK 900 1 DELATED ENTRIES

REMARK 900 1 DELATED ID: 486D RELATED DB : 1 ³DB

REMARK 900 ; 7.5A MODEL OF 70S RIBOSOME

DBREF IGIX A 0 1544 GB 155076 M26924 646 2167

DBREF IGIX B 1 76 GB 176479 M10263 1 76

DBREF IGIX C 1 76 GB 176479 1 110263 1 76

DBREF IGIX E 1 256 EMBL 13446664 ( :AC35061 1 256

DBREF IGIX F 1 239 SWS 13446666 1 *S4_THETH 1 239

DBREF IGIX G 1 209 SWS P80373 1 *S4_THETH 1 209

DBREF IGIX H 1 162 SWS P27152 1S5_THETH 1 162

DBREF IGIX I 1 101 SWS P23370 1 *S6_THETH 1 101

DBREF IGIX J 1 156 SWS P17291 1 *S7_THETH 1 156

DBREF IGIX K 1 138 SWS P24319 1 *S8_THETH 1 138

DBREF IGIX L 1 128 EMBL 13446668 ( :AC35063 1 128

DBREF IGIX M 1 105 SWS P80375 1 *S10_THETH 1 105

DBREF IGIX N 1 129 GB 4519421 1 3AA75547 1 129

DBREF IGIX 0 1 135 SWS P17293 1 *S12_THETH 1 135

DBREF IGIX P 1 126 GB 4519420 1 3AA75546 1 126

DBREF IGIX Q 1 61 SWS P24320 1 *S14_THETH 1 61

DBREF IGIX R 1 89 SWS P80378 1 IS15 THETH 1 89

DBREF IGIX S 1 91 GB 12056104 CAC21226 1 91

DBREF IGIX T 1 105 EMBL 673503 CAA85419 1 105

DBREF IGIX U 1 88 GB 6739549 AAF27297 1 88

DBREF IGIX V 1 93 SWS P80381 1S19_THETH 1 93

DBREF IGIX W 1 106 GB 11125386 < :AC15067 1 106

DBREF IGIX X 2 27 SWS P32193 1 *SHX_THETH 1 26

SEQADV IGIX 2MG B 10 GB 176479 G 10 TRNA MODIFICATION

SEQADV IGIX H2U B 16 GB 176479 U 16 TRNA MODIFICATION

SEQADV IGIX H2U B 17 GB 176479 U 17 TRNA MODIFICATION

SEQADV IGIX M2G B 26 GB 176479 G 26 TRNA MODIFICATION

SEQADV IGIX OMC B 32 GB 176479 c 32 TRNA MODIFICATION

SEQADV IGIX OMG B 34 GB 176479 G 34 TRNA MODIFICATION

SEQADV IGIX YG B 37 GB 176479 G 37 TRNA MODIFICATION

SEQADV IGIX PSU B 39 GB 176479 U 39 TRNA MODIFICATION

SEQADV IGIX 5MC B 40 GB 176479 C 40 TRNA MODIFICATION

SEQADV IGIX 7MG B 46 GB 176479 G 46 TRNA MODIFICATION

SEQADV IGIX 5MC B 49 GB 176479 C 49 TRNA MODIFICATION

SEQADV IGIX 5MU B 54 GB 176479 u 54 TRNA MODIFICATION

SEQADV IGIX PSU B 55 GB 176479 u 55 TRNA MODIFICATION

SEQADV IGIX IMA B 58 GB 176479 A 58 TRNA MODIFICATION

SEQADV IGIX 2MG C 10 GB 176479 G 10 TRNA MODIFICATION

SEQADV IGIX H2U C 16 GB 176479 U 16 TRNA MODIFICATION

SEQADV IGIX H2U c 17 GB 176479 U 17 TRNA MODIFICATION

SEQADV IGIX M2G c 26 GB 176479 G 26 TRNA MODIFICATION

SEQADV IGIX OMC c 32 GB 176479 C 32 TRNA MODIFICATION

SEQADV IGIX OMG c 34 GB 176479 G 34 TRNA MODIFICATION

SEQADV IGIX YG c 37 GB 176479 G 37 TRNA MODIFICATION

SEQADV IGIX PSU c 39 GB 176479 U 39 TRNA MODIFICATION

SEQADV IGIX 5MC c 40 GB 176479 C 40 TRNA MODIFICATION

SEQADV IGIX 7MG c 46 GB 176479 G 46 TRNA MODIFICATION

SEQADV IGIX 5MC c 49 GB 176479 C 49 TRNA MODIFICATION

SEQADV IGIX 5MU c 54 GB 176479 U 54 TRNA MODIFICATION

SEQADV IGIX PSU c 55 GB 176479 U 55 TRNA MODIFICATION

SEQADV IGIX IMA c 58 GB 176479 A 58 TRNA MODIFICATION

SEQRES 1 A 1522 u u U G U U G G A G A G U

SEQRES 2 A 1522 u u G A U c C U C G c U C

SEQRES 3 A 1522 A G G G U G A A C G c U G

SEQRES 4 A 1522 G C G G C G u G C C u A A

SEQRES 5 A 1522 G A C A U G C A A G u C G

SEQRES 6 A 1522 U G C G G G C C C ; c G G G

SEQRES 7 A 1522 G U U U U A C U C C G U G

SEQRES 8 A 1522 G U C A G C G G C G G A C

SEQRES 9 A 1522 G G G U G A G U A A c G C

SEQRES 10 A 1522 G U G G G U G A C C U A C

SEQRES 11 A 1522 C C G G A A G A G G G G G

SEQRES 12 A 1522 A C A A C C C G G G G A A

SEQRES 13 A 1522 A C U C G G G C U A A U C

SEQRES 14 A 1522 C C C C A U G U G G A C C

SEQRES 15 A 1522 C G C C C C U U G G G G U

SEQRES 16 A 1522 G U G U C c A A A . G G G C

SEQRES ...17-A.1-522 -U . JJ . U G C ■ c C G - C . U U C . .C

SEQRES 18 A 1522 G G A U G G G C C C G C G

Appendix 1 — 8 of 372 o

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HHdHHriHHHHrirlHHHriHHHriHrlHriHHHHHriHHHHHririHririHHWHHHriHHriHHririHririrlHriririHriHHHHriHHHriHHHriHHriHriHHHrlH

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(/l(lL (ΛtlL0CltlCΛ(/)( CΛt)tnt/lt)UltniΛt CΛCΛtΛCltOC)llClllt)tnLn()C)C U)t)t t0L t lΛW

LULiJLUUJUJLUU LLlLϋLϋUJLULLlUJUJUJUJLϋUJLULULUL UJl LlJLULϋ UJLULϋLIJUJlϋLULiJLϋ

( C _Cέ I & £ l__ _£ _£ C _£ _t _£_£__:_£__!__; __!_ _ _£ _ _£ __! ct a LUoLULcU/aL aLdalϋaLlJσLUaLUaLlJaLϋallJσLUaLUaLlJaUJallJaLUaLUaL aUJaLUcLUrcLiιJUσJUaJaJoJaliJaUJaUJalUcLUιaLdLιallJalUσLUaL^aaaaaaoaaaaaa LfitΛl)CΛL l/ll/)l)llCΛlΛini/lllinLnLnt)U1lΛlΛl/lιniΛlΛllιnι/ incΛ(ΛlΛl t)(Λ(/ lΛlΪClW o

SEQRES 10 A 1522 C C G G G C C U U G U A C

SEQRES 10 A 1522 A C A C C G C C C G U C A

SEQRES 10 A 1522 C G C C A U G G G A G C G

SEQRES 10 A 1522 G G C U C U A C C C G A A

SEQRES 11 A 1522 G U C G C C G G G A G C C

SEQRES 11 A 1522 U A C G G G C A G G C G C

SEQRES 11 A 1522 C G A G G G U A G G G C C

SEQRES 11 A 1522 C G U G A C U G G G G C G

SEQRES 11 A 1522 A A G U C G U A A C A A G

SEQRES 11 A 1522 G U A G C U G U A C C G G

SEQRES 11 A 1522 A A G G u G C G G C U G G

SEQRES 11 A 1522 A U C A c C U C C U U U C

SEQRES 11 A 1522 U

SEQRES 1 B 76 G C G G A U U U A 2MG C U C

SEQRES 2 B 76 A G H2U H2U G G G A G A G C M2G

SEQRES 3 B 76 C C A G A OMC U OMG A A YG A PSU

SEQRES 4 B 76 5MC U G G A G 7MG U C 5MC U G U

SEQRES 5 B 76 G 5MU PSU C G IMA U c C A C A G

SEQRES 6 B 76 A A U U C G C A C C A

SEQRES 1 C 76 G C G G A U U U A 2MG C U C

SEQRES 2 C 76 A G H2U H2U G G G A G A G C M2G

SEQRES 3 c 76 C C A G A OMC U OMG A A YG A PSU

SEQRES 4 c 76 5MC U G G A G 7MG U C 5MC U G U

SEQRES 5 c 76 G 5MU PSU C G IMA u C C A C A G

SEQRES 6 c 76 A A U U C G c A C C A

SEQRES 1 D 74 U C C G U G A 4SU A A C A A

SEQRES 2 D 74 A G C G G H2U H2U A U G U A C

SEQRES 3 D 74 C G G A U U U U U A U U C

SEQRES 4 D 74 C G G C U A U 5MC G G G G 5MU

SEQRES 5 D 74 PSU C A A U U C C C C G U C

SEQRES 6 D 74 G C G G A G C C A

SEQRES 1 1 6 U u U U U U

SEQRES 1 E 256 MET PRO VAL GLU ILE THR VAL LYS GLU LEU LEU GLU ALA

SEQRES 2 E 256 GLY VAL HIS PHE GLY HIS GLU ARG LYS ARG TRP ASN PRO

SEQRES 3 E 256 LYS PHE ALA ARG TYR ILE TYR ALA GLU ARG ASN GLY ILE

SEQRES 4 E 256 HIS ILE ILE ASP LEU GLN LYS THR MET GLU GLU LEU GLU

SEQRES 5 E 256 ARG THR PHE ARG PHE ILE GLU ASP LEU ALA MET ARG GLY

SEQRES 6 E 256 GLY THR ILE LEU PHE VAL GLY THR LYS LYS GLN ALA GLN

SEQRES 7 E 256 ASP ILE VAL ARG MET GLU ALA GLU ARG ALA GLY MET PRO

SEQRES 8 E 256 TYR VAL ASN GLN ARG TRP LEU GLY GLY MET LEU THR ASN

SEQRES 9 E 256 PHE LYS THR ILE SER GLN ARG VAL HIS ARG LEU GLU GLU

SEQRES 10 E 256 LEU GLU ALA LEU PHE ALA SER PRO GLU ILE GLU GLU ARG

SEQRES 11 E 256 PRO LYS LYS GLU GLN VAL ARG LEU LYS HIS GLU LEU GLU

SEQRES 12 E 256 ARG LEU GLN LYS TYR LEU SER GLY PHE ARG LEU LEU LYS

SEQRES 13 E 256 ARG LEU PRO ASP ALA ILE PHE VAL VAL ASP PRO THR LYS

SEQRES 14 E 256 GLU ALA ILE ALA VAL ARG GLU ALA ARG LYS LEU PHE ILE

SEQRES 15 E 256 PRO VAL ILE ALA LEU ALA ASP THR ASP SER ASP PRO ASP

SEQRES 16 E 256 LEU VAL ASP TYR ILE ILE PRO GLY ASN ASP ASP ALA ILE

SEQRES 17 E 256 ARG SER ILE GLN LEU ILE LEU SER ARG ALA VAL ASP LEU

SEQRES 18 E 256 ILE ILE GLN ALA ARG GLY GLY VAL VAL GLU PRO SER PRO

SEQRES 19 E 256 SER TYR ALA LEU VAL GLN GLU ALA GLU ALA THR GLU THR

SEQRES 20 E 256 PRO GLU GLY GLU SER GLU VAL GLU ALA

SEQRES 1 F 239 MET GLY ASN LYS ILE HIS PRO ILE GLY PHE ARG LEU GLY

SEQRES 2 F 239 ILE THR ARG ASP TRP GLU SER ARG TRP TYR ALA GLY LYS

SEQRES 3 F 239 LYS GLN TYR ARG HIS LEU LEU LEU GLU ASP GLN ARG ILE

SEQRES 4 F 239 ARG GLY LEU LEU GLU LYS GLU LEU TYR SER ALA GLY LEU

SEQRES 5 F 239 ALA ARG VAL ASP ILE GLU ARG ALA ALA ASP ASN VAL ALA

SEQRES 6 F 239. VAL THR VAL HIS VAL ALA LYS PRO GLY VAL VAL ILE GLY

SEQRES 7 F 239 ARG GLY GLY GLU ARG ILE ARG VAL LEU ARG GLU GLU LEU

SEQRES 8 F 239 ALA LYS LEU THR GLY LYS ASN VAL ALA LEU ASN VAL GLN

SEQRES 9 F 239 GLU VAL GLN ASN PRO ASN LEU SER ALA PRO LEU VAL ALA

SEQRES 10 F 239 GLN ARG VAL ALA GLU GLN ILE GLU ARG ARG PHE ALA VAL

SEQRES 11 F 239 ARG ARG ALA ILE LYS GLN ALA VAL GLN ARG VAL MET GLU

SEQRES 12 F 239 SER GLY ALA LYS GLY ALA LYS VAL ILE VAL SER GLY ARG

SEQRES 13 F 239 ILE GLY GLY ALA GLU GLN ALA ARG THR GLU TRP ALA ALA

SEQRES 14 F 239 GLN GLY ARG VAL PRO LEU HIS THR LEU ARG ALA ASN ILE

SEQRES 15 F 239 ASP TYR GLY PHE ALA LEU ALA ARG THR THR TYR GLY VAL

SEQRES 16 F 239 LEU GLY VAL LYS ALA TYR ILE PHE LEU GLY GLU VAL ILE

SEQRES 17 F 239 GLY GLY GLN LYS PRO LYS ALA ARG PRO GLU LEU PRO LYS

SEQRES 18 F 239 ALA GLU GLU ARG PRO ARG ARG ARG ARG PRO ALA VAL ARG

SEQRES 19 F 239 VAL LYS LYS GLU GLU

SEQRES 1 G 209 MET GLY ARG TYR ILE GLY PRO VAL CYS ARG LEU CYS ARG

SEQRES 2 G 209 ARG GLU GLY VAL LYS LEU TYR LEU LYS GLY GLU ARG CYS

SEQRES 3 G 209 TYR SER PRO LYS CYS ALA MET GLU ARG ARG PRO TYR PRO

SEQRES 4 G 209 PRO GLY GLN HIS GLY GLN LYS ARG ALA ARG ARG PRO SER

SEQRES 5 G 209 ASP TYR ALA VAL ARG LEU ARG GLU LYS GLN LYS LEU ARG

SEQRES 6 G 209 ARG ILE TYR GLY ILE SER GLU ARG GLN PHE ARG ASN LEU

SEQRES 7 G 209 PHE GLU GLU ALA SER LYS LYS LYS GLY VAL THR GLY SER

SEQRES 8 G 209 VAL PHE LEU GLY LEU LEU GLU SER ARG LEU ASP ASN VAL

SEQRES 9 G 209 VAL TYR ARG LEU GLY PHE ALA VAL SER ARG ARG GLN ALA

SEQRES 10 G 209 ARG GLN LEU VAL ARG HIS GLY HIS ILE THR VAL ASN GLY

SEQRES 11 G 209 ARG ARG VAL ASP LEU PRO SER TYR ARG VAL ARG PRO GLY

SEQRES 12 G 209 ASP GLU ILE ALA VAL ALA GLU LYS SER ARG ASN LEU GLU

SEQRES 13 G 209 LEU ILE ARG GLN ASN LEU GLU ALA MET LYS GLY ARG LYS

SEQRES 14 G 209 VAL GLY PRO TRP LEU SER LEU ASP VAL GLU GLY MET LYS

SEQRES 15 G 209 GLY "LYS PHE LEU ARG -LEU PRO ASP ARG GLU ASP LEU ALA

SEQRES 16 G 209 LEU PRO VAL GLN GLU ASN LEU VAL ILE GLU PHE TYR SER

Appendix 1 — 10 of 372 SEQRES 17 G 209 ARG

SEQRES 1 H 162 MET PRO GLU THR ASP PHE GLU GLU LYS MET ILE LEU ILE

SEQRES 2 H 162 ARG ARG THR ALA ARG MET GLN ALA GLY GLY ARG ARG PHE

SEQRES 3 H 162 ARG PHE GLY ALA LEU VAL VAL VAL GLY ASP ARG GLN GLY

SEQRES 4 H 162 ARG VAL GLY LEU GLY PHE GLY LYS ALA PRO GLU VAL PRO

SEQRES 5 H 162 LEU ALA VAL GLN LYS ALA GLY TYR TYR ALA ARG ARG ASN

SEQRES 6 H 162 MET VAL GLU VAL PRO LEU GLN ASN GLY THR ILE PRO HIS

SEQRES 7 H 162 GLU ILE GLU VAL GLU PHE GLY ALA SER LYS ILE VAL LEU

SEQRES 8 H 162 LYS PRO ALA ALA PRO GLY THR GLY VAL ILE ALA GLY ALA

SEQRES 9 H 162 VAL PRO ARG ALA ILE LEU GLU LEU ALA GLY VAL THR ASP

SEQRES 10 H 162 ILE LEU THR LYS GLU LEU GLY SER ARG ASN PRO ILE ASN

SEQRES 11 H 162 ILE ALA TYR ALA THR MET GLU ALA LEU ARG GLN LEU ARG

SEQRES 12 H 162 THR LYS ALA ASP VAL GLU ARG LEU ARG LYS GLY GLU ALA

SEQRES 13 H 162 HIS ALA GLN ALA GLN GLY

SEQRES 1 I 101 MET ARG ARG TYR GLU VAL ASN ILE VAL LEU ASN PRO ASN

SEQRES 2 I 101 LEU ASP GLN SER GLN LEU ALA LEU GLU LYS GLU ILE ILE

SEQRES 3 I 101 GLN ARG ALA LEU GLU ASN TYR GLY ALA ARG VAL GLU LYS

SEQRES 4 I 101 VAL GLU GLU LEU GLY LEU ARG ARG LEU ALA TYR PRO ILE

SEQRES 5 I 101 ALA LYS ASP PRO GLN GLY TYR PHE LEU TRP TYR GLN VAL

SEQRES 6 I 101 GLU MET PRO GLU ASP ARG VAL ASN ASP LEU ALA ARG GLU

SEQRES 7 I 101 LEU ARG ILE ARG ASP ASN VAL ARG ARG VAL MET VAL VAL

SEQRES 8 I 101 LYS SER GLN GLU PRO PHE LEU ALA ASN ALA

SEQRES 1 J 156 MET ALA ARG ARG ARG ARG ALA GLU VAL ARG GLN LEU GLN

SEQRES 2 3 156 PRO ASP LEU VAL TYR GLY ASP VAL LEU VAL THR ALA PHE

SEQRES 3 3 156 ILE ASN LYS ILE MET ARG ASP GLY LYS LYS ASN LEU ALA

SEQRES 4 3 156 ALA ARG ILE PHE TYR ASP ALA CYS LYS ILE ILE GLN GLU

SEQRES 5 3 156 LYS THR GLY GLN GLU PRO LEU LYS VAL PHE LYS GLN ALA

SEQRES 6 3 156 VAL GLU ASN VAL LYS PRO ARG MET GLU VAL ARG SER ARG

SEQRES 7 3 156 ARG VAL GLY GLY ALA ASN TYR GLN VAL PRO MET GLU VAL

SEQRES 8 3 156 SER PRO ARG ARG GLN GLN SER LEU ALA LEU ARG TRP LEU

SEQRES 9 3 156 VAL GLN ALA ALA ASN GLN ARG PRO GLU ARG ARG ALA ALA

SEQRES 10 3 156 VAL ARG ILE ALA HIS GLU LEU MET ASP ALA ALA GLU GLY

SEQRES 11 3 156 LYS GLY GLY ALA VAL LYS LYS LYS GLU ASP VAL GLU ARG

SEQRES 12 3 156 MET ALA GLU ALA ASN ARG ALA TYR ALA HIS TYR ARG TRP

SEQRES 1 K 138 MET LEU THR ASP PRO ILE ALA ASP MET LEU THR ARG ILE

SEQRES 2 K 138 ARG ASN ALA THR ARG VAL TYR LYS GLU SER THR ASP VAL

SEQRES 3 K 138 PRO ALA SER ARG PHE LYS GLU GLU ILE LEU ARG ILE LEU

SEQRES 4 K 138 ALA ARG GLU GLY PHE ILE LYS GLY TYR GLU ARG VAL ASP

SEQRES 5 K 138 VAL ASP GLY LYS PRO TYR LEU ARG VAL TYR LEU LYS TYR

SEQRES 6 K 138 GLY PRO ARG ARG GLN GLY PRO ASP PRO ARG PRO GLU GLN

SEQRES 7 K 138 VAL ILE HIS HIS ILE ARG ARG ILE SER LYS PRO GLY ARG

SEQRES 8 K 138 ARG VAL TYR VAL GLY VAL LYS GLU ILE PRO ARG VAL ARG

SEQRES 9 K 138 ARG GLY LEU GLY ILE ALA ILE LEU SER THR SER LYS GLY

SEQRES 10 K 138 VAL LEU THR ASP ARG GLU ALA ARG LYS LEU GLY VAL GLY

SEQRES 11 K 138 GLY GLU LEU ILE CYS GLU VAL TRP

SEQRES 1 L 128 MET GLU GLN TYR TYR GLY THR GLY ARG ARG LYS GLU ALA

SEQRES 2 L 128 VAL ALA ARG VAL PHE LEU ARG PRO GLY ASN GLY LYS VAL

SEQRES 3 L 128 THR VAL ASN GLY GLN ASP PHE ASN GLU TYR PHE GLN GLY

SEQRES 4 L 128 LEU VAL ARG ALA VAL ALA ALA LEU GLU PRO LEU ARG ALA

SEQRES 5 L 128 VAL ASP ALA LEU GLY ARG PHE ASP ALA TYR ILE THR VAL

SEQRES 6 L 128 ARG GLY GLY GLY LYS SER GLY GLN ILE ASP ALA ILE LYS

SEQRES 7 L 128 LEU GLY ILE ALA ARG ALA LEU VAL GLN TYR ASN PRO ASP

SEQRES 8 L 128 TYR ARG ALA LYS LEU LYS PRO LEU GLY PHE LEU THR ARG

SEQRES 9 L 128 ASP ALA ARG VAL VAL GLU ARG LYS LYS TYR GLY LYS HIS

SEQRES 10 L 128 LYS ALA ARG ARG ALA PRO GLN TYR SER LYS ARG

SEQRES 1 M 105 MET PRO LYS ILE ARG ILE LYS LEU ARG GLY PHE ASP HIS

SEQRES 2 M 105 LYS THR LEU ASP ALA SER ALA GLN LYS ILE VAL GLU ALA

SEQRES 3 M 105 ALA ARG ARG SER GLY ALA GLN VAL SER GLY PRO ILE PRO

SEQRES 4 M 105 LEU PRO THR ARG VAL ARG ARG PHE THR VAL ILE ARG GLY

SEQRES 5 M 105 PRO PHE LYS HIS LYS ASP SER ARG GLU HIS PHE GLU LEU

SEQRES 6 M 105 ARG THR HIS ASN ARG LEU VAL ASP ILE ILE ASN PRO ASN

SEQRES 7 M 105 ARG LYS THR ILE GLU GLN LEU MET THR LEU ASP LEU PRO

SEQRES 8 M 105 THR GLY VAL GLU ILE GLU ILE LYS THR VAL GLY GLY GLY

SEQRES 9 H 105 ARG

SEQRES 1 N 129 MET ALA LYS LYS PRO SER LYS LYS LYS VAL LYS ARG GLN

SEQRES 2 N 129 VAL ALA SER GLY ARG ALA TYR ILE HIS ALA SER TYR ASN

SEQRES 3 N 129 ASN THR ILE VAL THR ILE THR ASP PRO ASP GLY ASN PRO

SEQRES 4 N 129 ILE THR TRP SER SER GLY GLY VAL ILE GLY TYR LYS GLY

SEQRES 5 N 129 SER ARG LYS GLY THR PRO TYR ALA ALA GLN LEU ALA ALA

SEQRES 6 N 129 LEU ASP ALA ALA LYS LYS ALA MET ALA TYR GLY MET GLN

SEQRES 7 N 129 SER VAL ASP VAL ILE VAL ARG GLY THR GLY ALA GLY ARG

SEQRES. 8 N 129 GLU GLN ALA ILE ARG ALA LEU GLN ALA SER GLY LEU GLN

SEQRES 9 N 129 VAL LYS SER ILE VAL ASP ASP THR PRO VAL PRO HIS ASN

SEQRES 10 N 129 GLY CYS ARG PRO LYS LYS LYS PHE ARG LYS ALA SER

SEQRES 1 0 135 MET VAL ALA LEU PRO THR ILE ASN GLN LEU VAL ARG LYS

SEQRES 2 0 135 GLY ARG GLU LYS VAL ARG LYS LYS SER LYS VAL PRO ALA

SEQRES 3 0 135 LEU LYS GLY ALA PRO PHE ARG ARG GLY VAL CYS THR VAL

SEQRES 4 0 135 VAL ARG THR VAL THR PRO LYS LYS PRO ASN SER ALA LEU

SEQRES 5 0 135 ARG LYS VAL ALA LYS VAL ARG LEU THR SER GLY TYR GLU

SEQRES 6 0 135 VAL THR ALA TYR ILE PRO GLY GLU GLY HIS ASN LEU GLN

SEQRES 7 0 135 GLU HIS SER VAL VAL LEU ILE ARG GLY GLY ARG VAL LYS

SEQRES 8 0 135 ASP LEU PRO GLY VAL ARG TYR HIS ILE VAL ARG GLY VAL

SEQRES 9 0 135 TYR ASP ALA ALA GLY VAL LYS ASP ARG LYS LYS SER ARG

SEQRES 10 0 135 SER LYS TYR GLY THR LYS LYS PRO LYS GLU ALA ALA LYS

SEQRES 11 0 135 THR ALA ALA LYS LYS

SEQRES 1 P 126 MET ALA- ARG. ILE- ALA GLY. VAL. GLU •ILE PRO ARG ASN LYS

SEQRES 2 P 126 ARG VAL ASP VAL ALA LEU THR TYR ILE TYR GLY ILE GLY

Appendix 1 — 11 of372 SEQRES 3 P 126 LYS ALA ARG ALA LYS GLU ALA LEU GLU LYS THR GLY ILE

SEQRES 4 P 126 ASN PRO ALA THR ARG VAL LYS ASP LEU THR GLU ALA GLU

SEQRES 5 P 126 VAL VAL ARG LEU ARG GLU TYR VAL GLU ASN THR TRP LYS

SEQRES 6 P 126 LEU GLU GLY GLU LEU ARG ALA GLU VAL ALA ALA ASN ILE

SEQRES 7 P 126 LYS ARG LEU MET ASP ILE GLY CYS TYR ARG GLY LEU ARG

SEQRES 8 P 126 HIS ARG ARG GLY LEU PRO VAL ARG GLY GLN ARG THR ARG

SEQRES 9 P 126 THR ASN ALA ARG THR ARG LYS GLY PRO ARG LYS THR VAL

SEQRES 10 P 126 ALA GLY LYS LYS LYS ALA PRO ARG LYS

SEQRES 1 Q 61 MET ALA ARG LYS ALA LEU ILE GLU LYS ALA LYS ARG THR

SEQRES 2 Q 61 PRO LYS PHE LYS VAL ARG ALA TYR THR ARG CYS VAL ARG

SEQRES 3 Q 61 CYS GLY ARG ALA ARG SER VAL TYR ARG PHE PHE GLY LEU

SEQRES 4 Q 61 CYS ARG ILE CYS LEU ARG GLU LEU ALA HIS LYS GLY GLN

SEQRES 5 Q 61 LEU PRO GLY VAL ARG LYS ALA SER TRP

SEQRES 1 R 89 MET PRO ILE THR LYS GLU GLU LYS GLN LYS VAL ILE GLN

SEQRES 2 R 89 GLU PHE ALA ARG PHE PRO GLY ASP THR GLY SER THR GLU

SEQRES 3 R 89 VAL GLN VAL ALA LEU LEU THR LEU ARG ILE ASN ARG LEU

SEQRES 4 R 89 SER GLU HIS LEU LYS VAL HIS LYS LYS ASP HIS HIS SER

SEQRES 5 R 89 HIS ARG GLY LEU LEU MET MET VAL GLY GLN ARG ARG ARG

SEQRES 6 R 89 LEU LEU ARG TYR LEU GLN ARG GLU ASP PRO GLU ARG TYR

SEQRES 7 R 89 ARG ALA LEU ILE GLU LYS LEU GLY ILE ARG GLY

SEQRES 1 S 91 MET VAL LYS ILE ARG LEU ALA ARG PHE GLY SER LYS HIS

SEQRES 2 S 91 ASN PRO HIS TYR PRO HIS TYR ARG ILE VAL VAL THR ASP

SEQRES 3 S 91 ALA ARG ARG LYS ARG ASP GLY LYS TYR ILE GLU LYS ILE

SEQRES 4 S 91 GLY TYR TYR ASP PRO ARG LYS THR THR PRO ASP TRP LEU

SEQRES 5 S 91 LYS VAL ASP VAL GLU ARG ALA ARG TYR TRP LEU SER VAL

SEQRES 6 S 91 GLY ALA GLN PRO THR ASP THR ALA ARG ARG LEU LEU ARG

SEQRES 7 S 91 GLN ALA GLY VAL PHE ARG GLN GLU ALA ARG GLU GLY ALA

SEQRES 1 T 105 MET PRO LYS LYS VAL LEU THR GLY VAL VAL VAL SER ASP

SEQRES 2 T 105 LYS MET GLN LYS THR VAL THR VAL LEU VAL GLU ARG GLN

SEQRES 3 T 105 PHE PRO HIS PRO LEU TYR GLY LYS VAL ILE LYS ARG SER

SEQRES 4 T 105 LYS LYS TYR LEU ALA HIS ASP PRO GLU GLU LYS TYR LYS

SEQRES 5 T 105 LEU GLY ASP VAL VAL GLU ILE ILE GLU SER ARG PRO ILE

SEQRES 6 T 105 SER LYS ARG LYS ARG PHE ARG VAL LEU ARG LEU VAL GLU

SEQRES 7 T 105 SER GLY ARG MET ASP LEU VAL GLU LYS TYR LEU ILE ARG

SEQRES 8 T 105 ARG GLN ASN TYR GLN SER LEU SER LYS ARG GLY GLY LYS

SEQRES 9 T 105 ALA

SEQRES 1 u 88 MET SER THR LYS ASN ALA LYS PRO LYS LYS GLU ALA GLN

SEQRES 2 u 88 ARG ARG PRO SER ARG LYS ALA LYS VAL LYS ALA THR LEU

SEQRES 3 u 88 GLY GLU PHE ASP LEU ARG ASP TYR ARG ASN VAL GLU VAL

SEQRES 4 u 88 LEU LYS ARG PHE LEU SER GLU THR GLY LYS ILE LEU PRO

SEQRES 5 u 88 ARG ARG ARG THR GLY LEU SER GLY LYS GLU GLN ARG ILE

SEQRES 6 u 88 LEU ALA LYS THR ILE LYS ARG ALA ARG ILE LEU GLY LEU

SEQRES 7 u 88 LEU PRO PHE THR GLU LYS LEU VAL ARG LYS

SEQRES 1 V 93 MET PRO ARG SER LEU LYS LYS GLY VAL PHE VAL ASP ASP

SEQRES 2 V 93 HIS LEU LEU GLU LYS VAL LEU GLU LEU ASN ALA LYS GLY

SEQRES 3 V 93 GLU LYS ARG LEU ILE LYS THR TRP SER ARG ARG SER THR

SEQRES 4 V 93 ILE VAL PRO GLU MET VAL GLY HIS THR ILE ALA VAL TYR

SEQRES 5 V 93 ASN GLY LYS GLN HIS VAL PRO VAL TYR ILE THR GLU ASN

SEQRES 6 V 93 MET VAL GLY HIS LYS LEU GLY GLU PHE ALA PRO THR ARG

SEQRES 7 V 93 THR TYR ARG GLY HIS GLY LYS GLU ALA LYS ALA THR LYS

SEQRES 8 V 93 LYS LYS

SEQRES 1 w 106 MET ALA GLN LYS LYS PRO LYS ARG ASN LEU SER ALA LEU

SEQRES 2 w 106 LYS ARG HIS ARG GLN SER LEU LYS ARG ARG LEU ARG ASN

SEQRES 3 w 106 LYS ALA LYS LYS SER ALA ILE LYS THR LEU SER LYS LYS

SEQRES 4 w 106 ALA VAL GLN LEU ALA GLN GLU GLY LYS ALA GLU GLU ALA

SEQRES 5 w 106 LEU LYS ILE MET ARG LYS ALA GLU SER LEU ILE ASP LYS

SEQRES 6 w 106 ALA ALA LYS GLY SER THR LEU HIS LYS ASN ALA ALA ALA

SEQRES 7 w 106 ARG ARG LYS SER ARG LEU MET ARG LYS VAL ARG GLN LEU

SEQRES 8 w 106 LEU GLU ALA ALA GLY ALA PRO LEU ILE GLY GLY GLY LEU

SEQRES 9 w 106 SER ALA

SEQRES 1 X 26 GLY LYS GLY ASP ARG ARG THR ARG ARG GLY LYS ILE TRP

SEQRES 2 X 26 ARG GLY THR TYR GLY LYS TYR ARG PRO ARG LYS LYS LYS

M0DRES IGIX 2MG B 10 2N-METHYLGUANOSINE-5 ' - -MONOPHOSPHATE

MODRES IGIX : H2U B 16 5 , 6-DIHYDROURIDINE-5 ' - -MONOPHOSPHATE

MODRES IGIX : H2U B 17 5 , 6-DIHYDROURIDINE-5 ' - -MONOPHOSPHATE

MODRES IGIX : M2G B 26 N2-DIMETHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES lGIX : OMC B 32 02 ' -METHYLYCYTIDINE-5 ' ' -MONOPHOSPHATE

MODRES lGIX : OMG B 34 02 ' -METHYLGUANOSINE-5 ' ¹ -MONOPHOSPHATE

MODRES IGIX YG B 37 WYBUTOSINE

MODRES IGIX : psu B 39 PSEUDOURIDINE- ^■5' -MONOPHOSPHATE

MODRES IGIX : 5MC B 40 5-METHYLCYTIDINE-ϊi' -MONOPHOSPHATE

MODRES IGIX : 7MG B 46

MODRES IGIX : 5MC B 49 5-METHYLCYTIDINE-5i ' -MONOPHOSPHATE

MODRES IGIX : 5MU B 54 5-METHYLURIDINE 5' -MONOPHOSPHATE

MODRES IGIX : psu B 55 PSEUDOURIDINE- ^■5' -MONOPHOSPHATE

MODRES IGIX : lMA B 58

MODRES IGIX : 2MG C 10 2N-METHYLGUANOSINE-5 ' - -MONOPHOSPHATE

MODRES IGIX : H2u c 16 5 , 6^DIHYDROURIDINE-5 ' - -MONOPHOSPHATE

MODRES IGIX : H2U c 17 5 , 6-DIHYDROURIDINE-5 ' - ^■MONOPHOSPHATE

MODRES IGIX : M2G C 26 N2-DIMETHYLGUANOSINE-:i¹ -MONOPHOSPHATE

MODRES IGIX : OMC c 32 02 ' -METHYLYCYTIDINE-5 ' -MONOPHOSPHATE

MODRES IGIX : OMG c 34 02 ' -METHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES IGIX YG C 37 WYBUTOSINE

MODRES IGIX : PSU c 39 PSEUDOURIDINE- ^•5 '-MONOPHOSPHATE

MODRES IGIX 5MC C 40 5-METHYLCYTIDINE-;i ' -MONOPHOSPHATE

MODRES IGIX 7MG C 46

MODRES IGIX 5MC C 49 5-METHYLCYTIDINE-: ;' -MONOPHOSPHATE

Appendix 1 — 12 of 372 MODRES IGIX 5MU C 54 5-METHYLURIDINE 5 ' -MONOPHOSPHATE

MODRES IGIX PSU c 55 PSEUDOURIDINE-5 ' -MONOPHOSPHATE

MODRES IGIX IMA c 58

MODRES IGIX 4SU D 8 4-THIOURIDINE-5 ' -MONOPHOSPHATE

MODRES IGIX H2U D 20 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES IGIX H2U D 21 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES lGIX 5MC D 49 5-METHYLCYTIDINE-5 ' -MONOPHOSPHATE

MODRES lGIX 5MU D 54 5-METHYLURIDINE 5 ' -MONOPHOSPHATE

MODRES lGIX PSU D 55 PSEUDOURIDINE-5" -MONOPHOSPHATE

HET 2MG B 10 24

HET H2U B 16 20

HET H2U B 17 20

HET M2G B 26 25

HET OMC B 32 21

HET OMG B 34 24

HET YG B 37 39

HET PSU B 39 20

HET 5MC B 40 21

HET 7MG B 46 24

HET 5MC B 49 21

HET 5MU B 54 21

HET PSU B 55 20

HET IMA B 58 23

HET 2MG C 10 24

HET H2U C 16 20

HET H2U C 17 20

HET M2G c 26 25

HET OMC c 32 21

HET OMG c 34 24

HET YG c 37 39

HET PSU c 39 20

HET 5MC c 40 21

HET 7MG c 46 24

HET 5MC c 49 21

HET 5MU c 54 21

HET PSU c 55 20

HET IMA c 58 23

HET 4SU D 8 20

HET H2U D 20 20

HET H2U D 21 20

HET 5MC D 49 21

HET 5MU D 54 21

HET PSU D 55 20

HETNAM 2MG 2N- METHYLGUANOSINE- 5 '-MONOPHOSPHATE

HET AM H2U 5, 6-DIHYDROURIDINE-5' -MONOPHOSPHATE

HETNAM M2G N2-DIMETHYLGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM OMC 02 ' -METHYLYCYTIDINE-5 ' -MONOPHOSPHATE

HETNAM OMG 02 ' -METHYLGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM YG WYBUTOSINE

HETNAM PSU PSEUDOURIDINE-5 ' -MONOPHOSPHATE

HETNAM 5MC 5-METHYLCYTIDINE-5 ' -MONOPHOSPHATE

HETNAM 7MG 7N-METHYL-8-HYDROGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM 5MU 5-METHYLURIDINE 5 ' -MONOPHOSPHATE

HETNAM IMA 6-HYDRO-1-METHYLADENOSINE-5 ' -MONOPHOSPHATE

HETNAM 4SU 4-THIOURIDINE-5 ' -MONOPHOSPHATE

HETSYN YG Y-BASE; lH-IMIDAZO(l,2-ALPHA)PURINE-7-BUTANOIC ACID, 4,

HETSYN YG 9-DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-

HETSYN YG 9-OXO-METHYL ESTER

FORMUL 2MG 2(C11 H16 N5 08 Pi)

FORMUL H2U 6(C9 H15 N2 09 Pi)

FORMUL M2G 2(C12 H18 N5 08 Pi)

FORMUL OMC 2 (CIO H16 N3 08 Pi)

FORMUL OMG 2(C11 H16 N5 08 Pi)

FORMUL YG 2(C21 H29 N6 012 Pi)

FORMUL PSU 5(C9 H13 N2 09 Pi)

FORMUL 5MC 5 (CIO H16 N3 08 Pi)

FORMUL 7MG 2(Cll H18 N5 08 Pi)

FORMUL 5MU 3 (CIO H15 N2 09 Pi)

FORMUL IMA 2(C11 H18 N5 07 Pi)

FORMUL 4SU C9 H13 N2 08 Pi Si

LINK 03* A B 9 2MG 10

LINK 03* 2MG B 10 c 11

LINK 03* G B 15 H2U 16

LINK 03* H2U B 16 H2U 17

LINK 03* H2U B 17 G 18

LINK 03* C 25 M2G 26

LINK 03* M2G 26 C 27

LINK 03* A 31 OMC 32

LINK 03* OMC 32 u 33

LINK 03* U 33 OMG 34

LINK 03* OMG 34 A 35

LINK 03* A 36 YG 37

LINK 03* YG 37 A 38

LINK 03* A 38 PSU 39

LINK 03* PSU 39 5MC 40

LINK - 03*.5MC B .40 U 41

LINK 03* G B 45 7MG 46

Appendix 1 — 13 of372 o Q-Q-Q-α.o.θLQ.Q.α.α.Q.Q.ι Q.Q.α.Q. o.α.Q.α.o.α.α.Q.Q-Q.α.α.α.α.α.o.o.α.Q. Q.0.

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ATOM 41 P G A 41 -70.767 111.027 319.577 1.00 0.00

ATOM 42 P G A 42 -70.263 108.726 325.300 1.00 0.00

ATOM 43 P C A 43 -67.820 107.001 330.097 1.00 0.00

ATOM 44 P G A 44 -62.785 106.603 333.510 1.00 0.00

ATOM 45 P u A 45 -56.683 108.772 333.504 1.00 0.00

ATOM 46 P G A 46 -52.512 112.853 331.528 1.00 0.00

ATOM 47 P c A 47 -52.404 118.056 329.953 1.00 0.00

ATOM 48 P c A 48 -46.522 119.671 330.790 1.00 0.00

ATOM 49 P u A 49 -41.445 118.750 329.030 1.00 0.00

ATOM 50 P A A 50 -37.348 124.347 327.786 1.00 0.00

ATOM 51 P A A 51 -42.329 126.167 331.995 1.00 0.00

ATOM 52 P G A 52 -37.609 128.074 334.232 1.00 0.00

ATOM 53 P A A 53 -40.914 133.211 335.444 1.00 0.00

ATOM 54 P c A 54 -44.561 137.419 335.965 1.00 0.00

ATOM 55 P A A 55 -51.267 139.239 336.420 1.00 0.00

ATOM 56 P u A 56 -55.342 142.281 336.837 1.00 0.00

ATOM 57 P G A 57 -60.425 140.868 338.894 1.00 0.00

ATOM 58 P c A 58 -63.855 137.381 341.923 1.00 0.00

ATOM 59 P A A 59 -63.047 132.650 345.787 1.00 0.00

ATOM 60 P A A 60 -60.712 127.894 348.416 1.00 0.00

ATOM 61 P G A 61 -60.399 131.470 352.562 1.00 0.00

ATOM 62 P U A 62 -66.421 130.094 355.310 1.00 0.00

ATOM 63 P c A 63 -70.160 128.264 359.808 1.00 0.00

ATOM 64 P G A 64 -72.625 130.575 364.248 1.00 0.00

ATOM 65 P U A 65 -73.746 132.392 370.459 1.00 0.00

ATOM 66 P G A 66 -68.691 129.704 372.272 1.00 0.00

ATOM 67 P C A 67 -69.315 133.971 376.329 1.00 0.00

ATOM 68 P G A 68 -69.755 139.550 377.233 1.00 0.00

ATOM 69 P G A 69 -70.852 145.595 375.686 1.00 0.00

ATOM 70 P G A 73 -71.274 148.756 368.867 1.00 0.00

ATOM 71 P C A 74 -72.995 152.431 365.213 1.00 0.00

ATOM 72 P C A 75 -76.845 153.289 360.856 1.00 0.00

ATOM 73 P G A 76 -81.876 152.078 359.201 1.00 0.00

ATOM 74 P C A 77 -87.087 149.039 360.827 1.00 0.00

ATOM 75 P G A 78 -90.874 145.960 363.933 1.00 0.00

ATOM 76 P G A 79 -93.599 144.674 368.689 1.00 0.00

ATOM 77 P G A 80 -95.684 146.859 374.467 1.00 0.00

ATOM 78 P G A 81 -94.829 151.955 378.536 1.00 0.00

ATOM 79 P U A 82 -95.496 157.561 376.837 1.00 0.00

ATOM 80 P U A 84 -94.636 159.374 372.662 1.00 0.00

ATOM 81 P U A 85 -93.492 160.594 365.968 1.00 0.00

ATOM 82 P U A 86 -88.267 160.063 363.625 1.00 0.00

ATOM 83 P A A 87 -83.141 159.867 367.002 1.00 0.00

ATOM 84 P C A 88 -79.605 158.113 370.962 1.00 0.00

ATOM 85 P U A 89 -78.643 154.645 375.468 1.00 0.00

ATOM 86 P C A 90 -78.783 149.187 378.201 1.00 0.00

ATOM 87 P C A 91 -78.356 143.651 376.878 1.00 0.00

ATOM 88 P G A 92 -79.318 138.685 373.949 1.00 0.00

ATOM 89 P U A 93 -80.220 135.518 369.287 1.00 0.00

ATOM 90 P G A 95 -79.859 135.300 363.444 1.00 0.00

ATOM 91 P G A 96 -78.292 136.902 358.984 1.00 0.00

ATOM 92 P U A 97 -74.998 139.429 356.894 1.00 0.00

ATOM 93 P C A 99 -70.510 141.009 356.594 1.00 0.00

ATOM 94 P A A 101 -65.605 141.646 357.633 1.00 0.00

ATOM 95 P G A 102 -60.214 141.117 362.111 1.00 0.00

ATOM 96 P C A 103 -57.423 141.338 366.680 1.00 0.00

ATOM 97 P G A 104 -57.280 137.103 370.925 1.00 0.00

ATOM 98 P G A 105 -57.280 131.445 371.867 1.00 0.00

ATOM 99 P C A 106 -57.197 125.898 369.866 1.00 0.00

ATOM 100 P G A 107 -56.384 122.359 366.367 1.00 0.00

ATOM 101 P G A 108 -52.878 121.874 362.209 1.00 0.00

ATOM 102 P A A 109 -48.965 123.600 358.462 1.00 0.00

ATOM 103 P C A 110 -51.100 118.545 353.032 1.00 0.00

ATOM 104 P G A 111 -52.502 116.515 350.592 1.00 0.00

ATOM 105 P G A 112 -55.014 116.842 344.984 1.00 0.00

ATOM 106 P G A 113 -51.598 117.739 341.724 1.00 0.00

ATOM 107 P U A 114 -48.007 118.996 337.681 1.00 0.00

ATOM 108 P G A 115 -42.506 118.659 335.544 1.00 0.00

ATOM 109 P A A 116 -36.513 117.979 334.956 1.00 0.00

ATOM 110 P G A 117 -31.822 119.629 336.220 1.00 0.00

ATOM 111 P U A 118 -27.834 118.847 340.493 1.00 0.00

ATOM 112 P A A 119 -25.960 114.340 343.606 1.00 0.00

ATOM 113 P A A 120 -23.060 110.111 345.529 1.00 0.00

ATOM 114 P C A 121 -24.913 108.630 351.393 1.00 0.00

ATOM 115 P G A 122 -28.200 110.719 354.497 1.00 0.00

ATOM 116 P C A 123 -33.674 110.648 352.558 1.00 0.00

ATOM 117 P G A 124 -37.657 107.490 349.705 1.00 0.00

ATOM 118 P U A 125 -40.108 102.381 349.357 1.00 0.00

ATOM 119 P G A 126 -41.025 97.687 352.373 1.00 0.00

ATOM 120 P G A 127 -40.347 94.658 357.820 1.00 0.00

ATOM 121 P G A 128 -37.957 95.975 364.089 1.00 0.00

ATOM 122 P U A 129 -35.618 97.557 369.012 1.00 0.00

ATOM 123 P G A 129A -33.832 100.900 373.672 1.00 0.00

ATOM 124 P A A 130 -28.899 103.362 375.714 1.00 0.00

ATOM 125 P C A 131 -35.257 109.538 373.077 1.00 0.00

ATOM ^• 126 P C A -132- -43.337 111.-068- 373.-969 1.00 0.00

ATOM 127 P U A 133 -46.422 115.094 372.012 1.00 0.00

Appendix 1 — 15 of 372 ATOM 128 P A A 134 -51.513 115.453 369.891 1.00 0.00

ATOM 129 P C A 135 -56.319 117.602 370.782 1.00 0.00

ATOM 130 P c A 136 -61.367 115.908 370.029 1.00 0.00

ATOM 131 P c A 137 -64.253 111.556 370.921 1.00 0.00

ATOM 132 P G A 138 -65.444 107.190 374.087 1.00 0.00

ATOM 133 P G A 139 -64.912 104.880 378.996 1.00 0.00

ATOM 134 P A A 140 -63.269 105.048 384.622 1.00 0.00

ATOM 135 P A A 141 -61.810 107.588 389.280 1.00 0.00

ATOM 136 P G A 142 -61.599 113.233 391.794 1.00 0.00

ATOM 137 P A A 143 -63.401 119.248 391.403 1.00 0.00

ATOM 138 P G A 144 -64.849 126.010 393.092 1.00 0.00

ATOM 139 P G A 145 -65.350 131.638 396.053 1.00 0.00

ATOM 140 P G A 146 -63.391 137.317 395.982 1.00 0.00

ATOM 141 P G A 147 -60.321 142.291 393.848 1.00 0.00

ATOM 142 P G A 148 -57.485 145.866 389.879 1.00 0.00

ATOM 143 P A A 149 -55.523 148.022 384.667 1.00 0.00

ATOM 144 P C A 150 -53.870 149.099 378.785 1.00 0.00

ATOM 145 P A A 151 -54.501 148.999 372.738 1.00 0.00

ATOM 146 P A A 152 -58.815 149.502 367.709 1.00 0.00

ATOM 147 P C A 153 -63.871 150.392 365.964 1.00 0.00

ATOM 148 P C A 154 -66.099 155.517 367.187 1.00 0.00

ATOM 149 P C A 155 -64.657 160.716 368.062 1.00 0.00

ATOM 150 P G A 156 -60.578 164.781 367.051 1.00 0.00

ATOM 151 P G A 157 -55.831 166.840 364.623 1.00 0.00

ATOM 152 P G A 158 -51.086 165.994 360.719 1.00 0.00

ATOM 153 P G A 159 -47.899 164.410 356.470 1.00 0.00

ATOM 154 P A A 160 -48.310 162.664 351.427 1.00 0.00

ATOM 155 P A A 161 -53.449 159.249 351.533 1.00 0.00

ATOM 156 P A A 162 -54.746 153.342 351.749 1.00 0.00

ATOM 157 P C A 163 -54.034 148.587 354.582 1.00 0.00

ATOM 158 P U A 164 -50.483 149.144 360.342 1.00 0.00

ATOM 159 P C A 165 -47.591 151.818 364.917 1.00 0.00

ATOM 160 P G A 166 -47.131 154.458 369.784 1.00 0.00

ATOM 161 P G A 167 -49.367 156.801 374.696 1.00 0.00

ATOM 162 P G A 168 -53.268 157.454 378.628 1.00 0.00

ATOM 163 P C A 169 -58.221 155.396 381.237 1.00 0.00

ATOM 164 P U A 170 -62.068 151.668 382.606 1.00 0.00

ATOM 165 P A A 171 -64.007 145.977 382.652 1.00 0.00

ATOM 166 P A A 172 -64.976 140.600 383.046 1.00 0.00

ATOM 167 P U A 173 -63.487 134.707 382.394 1.00 0.00

ATOM 168 P C A 174 -59.449 132.335 379.266 1.00 0.00

ATOM 169 P C A 175 -54.677 133.489 378.871 1.00 0.00

ATOM 170 P C A 176 -50.557 134.128 382.607 1.00 0.00

ATOM 171 P c A 177 -48.220 134.581 388.210 1.00 0.00

ATOM 172 P c A 178 -47.861 133.616 393.961 1.00 0.00

ATOM 173 P A A 179 -48.246 130.099 397.018 1.00 0.00

ATOM 174 P U A 180 -51.198 125.527 399.537 1.00 0.00

ATOM 175 P G A 181 -52.753 120.277 399.254 1.00 0.00

ATOM 176 P U A 182 -51.630 114.723 395.983 1.00 0.00

ATOM 177 P G A 183 -52.018 110.674 394.176 1.00 0.00

ATOM 178 P G A 184 -47.302 110.491 389.154 1.00 0.00

ATOM 179 P A A 185 -42.585 112.628 385.996 1.00 0.00

ATOM 180 P C A 186 -37.507 114.881 385.255 1.00 0.00

ATOM 181 P C A 186A -32.374 115.299 387.678 1.00 0.00

ATOM 182 P c A 186B -28.219 114.239 391.156 1.00 0.00

ATOM 183 P G A 186C -26.682 110.177 395.220 1.00 0.00

ATOM 184 P c A 186D -27.157 104.958 397.289 1.00 0.00

ATOM 185 P C A 186E -29.700 99.611 396.538 1.00 0.00

ATOM 186 P C A 186F -32.074 95.205 394.032 1.00 0.00

ATOM 187 P C A 187 -34.029 92.385 389.009 1.00 0.00

ATOM 188 P u A 188 -33.126 93.236 382.891 1.00 0.00

ATOM 189 P u A 189 -30.261 98.498 378.579 1.00 0.00

ATOM 190 P G A 190 -28.965 104.596 381.873 1.00 0.00

ATOM 191 P G A 191A -35.407 106.600 381.220 1.00 0.00

ATOM 192 P G A 191B -40.142 104.812 382.379 1.00 0.00

ATOM 193 P G A 191C -43.381 104.251 387.443 1.00 0.00

ATOM 194 P U A 191D -44.355 104.613 393.324 1.00 0.00

ATOM 195 P G A 191E -43.322 106.992 398.529 1.00 0.00

ATOM 196 P U A 191F -42.053 111.207 402.048 1.00 0.00

ATOM 197 P G A 191 -40.555 116.843 403.029 1.00 0.00

ATOM 198 P U A 192 -39.947 121.898 400.873 1.00 0.00

ATOM 199 P C A 193 -41.029 125.788 396.520 1.00 0.00

ATOM 200 P C A 194 -43.899 127.021 391.748 1.00 0.00

ATOM 201 P A A 195 -48.349 127.481 388.624 1.00 0.00

ATOM 202 P A A 196 -53.005 128.100 386.319 1.00 0.00

ATOM 203 P A A 197 -57.722 130.160 383.506 1.00 0.00

ATOM 204 P G A 198 -63.367 130.288 384.699 1.00 0.00

ATOM 205 P G A 199 -69.094 132.765 381.443 1.00 0.00

ATOM 206 P G A 200 -74.012 132.385 377.988 1.00 0.00

ATOM 207 P C A 201 -79.174 130.483 376.350 1.00 0.00

ATOM 208 P U A 208 -84.731 127.115 377.305 1.00 0.00

ATOM 209 P U A 209 -85.124 124.268 382.124 1.00 0.00

ATOM 210 P U A 210 -82.959 123.041 387.085 1.00 0.00

ATOM 211 P G A 216 -80.916 117.871 390.067 1.00 0.00

ATOM 212 P C A 217 -76.360 115.166 385.452 1.00 0.00

ATOM 213 P C A 218 -74.257 115.351 379.165 1.00 0.00

^"ATOM 214 P C A 219 -71.703 117.322 374.626 r.oo 0.00

Appendix 1 — 16 of 372

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ATOM 476 P G A 492 -94.522 99.947 315.765 1.00 0.00 P

ATOM 477 P G A 493 -93.878 102.192 310.510 1.00 0.00 P

ATOM 478 P U A 494 -90.411 102.110 304.676 1.00 0.00 P

ATOM 479 P A A 495 -85.536 102.929 302.479 1.00 0.00 P

ATOM 480 P A A 496 -80.645 103.983 300.172 1.00 0.00 P

ATOM 481 P u A 497 -74.301 105.909 300.804 1.00 0.00 P

ATOM 482 P A A 498 -68.969 107.127 299.899 1.00 0.00 P

ATOM 483 P G A 500 -62.542 105.736 298.333 1.00 0.00 P

ATOM 484 P C A 501 -57.541 108.737 299.576 1.00 0.00 P

ATOM 485 P G A 502 -51.468 107.827 300.369 1.00 0.00 P

ATOM 486 P c A 503 -46.704 104.427 299.855 1.00 0.00 P

ATOM 487 P c A 504 -43.853 ^' 99.679 296.976 1.00 0.00 P

ATOM 488 P G A 505 -42.300 97.312 291.661 1.00 0.00 P

ATOM 489 P G A 506 -39.457 92.386 293.423 1.00 0.00 P

ATOM 490 P c A 507 -37.490 89.228 297.223 1.00 0.00 P

ATOM 491 P c A 508 -37.737 89.104 303.063 1.00 0.00 P

ATOM 492 P A A 509 -42.129 88.093 298.390 1.00 0.00 P

ATOM 493 P A A 510 -46.292 87.831 295.294 1.00 0.00 P

ATOM 494 P C A 511 -48.815 90.447 291.121 1.00 0.00 P

ATOM 495 P U A 512 -46.175 91.097 283.761 1.00 0.00 P

ATOM 496 P C A 513 -46.745 95.803 278.644 1.00 0.00 P

ATOM 497 P c A 514 -47.373 100.930 275.318 1.00 0.00 P

ATOM 498 P G A 515 -46.522 106.651 274.781 1.00 0.00 P

ATOM 499 P U A 516 -42.631 109.633 277.447 1.00 0.00 P

ATOM 500 P G A 517 -36.932 111.639 278.347 1.00 0.00 P

ATOM 501 P c A 518 -30.588 109.472 279.327 1.00 0.00 P

ATOM 502 P C A 519 -27.840 112.573 283.746 1.00 0.00 P

ATOM 503 P A A 520 -31.888 116.651 287.121 1.00 0.00 P

ATOM 504 P G A 521 -37.733 115.970 290.798 1.00 0.00 P

ATOM 505 P C A 522 -39.223 111.071 295.116 1.00 0.00 P

ATOM 506 P A A 523 -39.819 106.847 298.570 1.00 0.00 P

ATOM 507 P G A 524 -36.801 104.915 301.056 1.00 0.00 P

ATOM 508 P C A 525 -30.872 103.000 303.475 1.00 0.00 P

ATOM 509 P C A 526 -26.411 100.303 301.208 1.00 0.00 P

ATOM 510 P G A 527 -25.121 96.932 297.313 1.00 0.00 P

ATOM Sll P C A 528 -28.782 97.980 291.471 1.00 0.00 P

ATOM 512 P G A 529 -32.572 102.390 287.478 1.00 0.00 P

ATOM 513 P G A 530 -30.567 102.969 281.757 1.00 0.00 P

ATOM 514 P U A 531 -30.767 106.169 277.382 1.00 0.00 P

ATOM 515 P A A 532 -32.946 101.108 274.091 1.00 0.00 P

ATOM 516 P A A 533 -37.350 100.364 279.399 1.00 0.00 P

ATOM 517 P U A 534 -39.826 96.590 282.416 1.00 0.00 P

ATOM 518 P A A 535 -41.007 98.430 287.487 1.00 0.00 P

ATOM 519 P C A 536 -40.591 104.173 290.769 1.00 0.00 P

ATOM 520 P G A 537 -42.787 109.053 291.295 1.00 0.00 P

ATOM 521 P G A 538 -48.336 109.929 290.398 '1.00 0.00 P

ATOM 522 P A A 539 -53.892 108.107 288.910 1.00 0.00 P

ATOM 523 P G A 540 -57.640 104.213 286.744 1.00 0.00 P

ATOM 524 P G A 541 -58.782 96.809 287.694 1.00 0.00 P

ATOM 525 P G A 542 -57.319 92.601 291.616 1.00 0.00 P

ATOM 526 P C A 543 -54.806 90.406 296.768 1.00 0.00 P

ATOM 527 P G A 544 -53.253 90.796 302.157 1.00 0.00 P

ATOM 528 P C A 545 -53.799 93.415 307.166 1.00 0.00 P

ATOM 529 P G A 546 -58.416 96.956 309.097 1.00 0.00 P

ATOM 530 P A A 547 -62.489 99.930 312.879 1.00 0.00 P

ATOM 531 P G A 548 -60.039 103.622 315.941 1.00 0.00 P

ATOM 532 P C A 549 -55.864 101.568 312.530 1.00 0.00 P

ATOM 533 P G A 550 -51.440 100.776 308.382 1.00 0.00 P

ATOM 534 P U A 551 -45.475 103.418 307.374 1.00 0.00 P

ATOM 535 P U A 552 -40.622 106.744 307.622 1.00 0.00 P

ATOM 536 P A A 553 -36.661 109.235 310.782 1.00 0.00 P

ATOM 537 P C A 554 -33.921 109.411 315.595 1.00 0.00 P

ATOM 538 P C A 555 -32.743 106.293 320.591 1.00 0.00 P

ATOM 539 P C A 556 -32.201 101.598 323.658 1.00 0.00 P

ATOM 540 P G A 557 -33.728 93.785 322.621 1.00 0.00 P

ATOM 541 P G A 558 -34.163 88.491 321.408 1.00 0.00 P

ATOM 542 P A A 559 -30.668 87.674 315.948 1.00 0.00 P

ATOM 543 P U A 560 -28.925 87.271 321.707 1.00 0.00 P

ATOM 544 P U A 561 -23.980 86.052 318.214 1.00 0.00 P

ATOM 545 P C A 562 -23.793 91.075 321.785 1.00 0.00 P

ATOM 546 P A A 563 -23.446 90.211 327.367 1.00 0.00 P

ATOM 547 P C A 564 -21.625 85.319 328.812 1.00 0.00 P

ATOM 548 P U A 565 -24.163 82.557 332.104 1.00 0.00 P

ATOM 549 P G A 566 -27.284 80.180 327.160 1.00 0.00 P

ATOM 550 P G A 567 -21.582 80.033 326.313 1.00 0.00 P

ATOM 551 P G A 568 -16.484 80.312 322.411 1.00 0.00 P

ATOM 552 P C A 569 -10.182 81.459 320.227 1.00 0.00 P

ATOM 553 P G A 570 -4.705 80.915 318.077 1.00 0.00 P

ATOM 554 P U A 571 -2.687 83.379 314.499 1.00 0.00 P

ATOM 555 P A A 572 -2.823 87.011 311.861 1.00 0.00 P

ATOM 556 P A A 573 -6.253 89.339 313.027 1.00 0.00 P

ATOM 557 P A A 574 -6.020 89.990 317.287 1.00 0.00 P

ATOM 558 P G A 575 -4.038 89.436 320.590 1.00 0.00 P

ATOM 559 P G A 576 1.220 88.876 323.375 1.00 0.00 P

ATOM 560 P G A 577 6.396 87.526 326.226 1.00 0.00 P

ATOM- ^■ - -561 -p C A 578 ^• 6.-738 -83:733 330.650 -1.00 O.00 P

ATOM 562 P G A 579 8.659 81.579 335.914 1.00 0.00 P

Appendix 1 — 20 of 372 ATOM 563 P u A 580 10.773 82.090 342.204 1.00 0.00 P

ATOM 564 P G A 581 6.072 84.158 345.588 1.00 0.00 P

ATOM 565 P u A 582 3.585 85.910 349.076 1.00 0.00 P

ATOM 566 P A A 583 0.397 89.597 349.809 1.00 0.00 P

ATOM 567 P G A 584 -4.881 89.987 348.494 1.00 0.00 P

ATOM 568 P G A 585 -9.542 86.975 345.896 1.00 0.00 P

ATOM 569 P c A 586 -12.012 82.028 344.023 1.00 0.00 P

ATOM 570 P G A 587 -9.856 75.583 346.261 1.00 0.00 P

ATOM 571 P G A 588 -8.095 70.272 347.602 1.00 0.00 P

ATOM 572 P c A 589 -7.610 64.570 347.973 1.00 0.00 P

ATOM 573 P c A 590 -9.976 60.726 351.648 1.00 0.00 P

ATOM 574 P u A 591 -12.940 59.653 356.328 1.00 0.00 P

ATOM 575 P G A 592 -15.997 61.246 361.114 1.00 0.00 P

ATOM 576 P G A 593 -18.693 65.200 364.613 1.00 0.00 P

ATOM 577 P G A 594 -21.057 70.119 366.299 1.00 0.00 P

ATOM 578 P G A 595 -23.115 75.266 364.794 1.00 0.00 P

ATOM 579 P C A 596 -23.622 80.369 361.113 1.00 0.00 P

ATOM 580 P G A 597 -23.836 82.495 356.669 1.00 0.00 P

ATOM 581 P U A 598 -25.965 81.585 352.679 1.00 0.00 P

ATOM 582 P C A 599 -28.896 77.731 350.303 1.00 0.00 P

ATOM 583 P C A 600 -33.730 74.645 350.451 1.00 0.00 P

ATOM 584 P C A 601 -38.986 73.343 352.446 1.00 0.00 P

ATOM 585 P A A 602 -43.781 74.455 355.292 1.00 0.00 P

ATOM 586 P U A 603 -47.352 78.210 357.832 1.00 0.00 P

ATOM 587 P G A 604 -48.459 83.794 358.793 1.00 0.00 P

ATOM 588 P U A 605 -48.339 89.308 357.454 1.00 0.00 P

ATOM 589 P G A 606 -47.037 93.182 353.164 1.00 0.00 P

ATOM 590 P A A 607 -48.233 95.977 348.237 1.00 0.00 P

ATOM 591 P A A 608 -53.213 94.941 348.916 1.00 0.00 P

ATOM 592 P A A 609 -55.223 95.824 345.636 1.00 0.00 P

ATOM 593 P G A 610 -55.650 96.410 340.102 1.00 0.00 P

ATOM 594 P A A 611 -53.451 93.985 335.356 1.00 0.00 P

ATOM 595 P C A 612 -52.313 89.299 333.222 1.00 0.00 P

ATOM 596 P C A 613 -54.605 84.291 333.372 1.00 0.00 P

ATOM 597 P A A 614 -59.494 81.359 334.525 1.00 0.00 P

ATOM 598 P C A 615 -64.749 80.930 336.171 1.00 0.00 P

ATOM 599 P G A 616 -70.115 83.874 336.935 1.00 0.00 P

ATOM 600 P G A 617 -73.439 89.007 337.104 1.00 0.00 P

ATOM 601 P C A 618 -75.538 93.912 335.435 1.00 0.00 P

ATOM 602 P U A 619 -75.786 97.908 330.053 1.00 0.00 P

ATOM 603 P C A 620 -72.924 93.247 329.814 1.00 0.00 P

ATOM 604 P A A 621 -67.837 90.998 329.227 1.00 0.00 P

ATOM 605 P A A 622 -62.278 92.792 328.718 1.00 0.00 P

ATOM 606 P C A 623 -58.915 97.006 330.144 1.00 0.00 P

ATOM 607 P C A 624 -59.625 99.280 335.540 1.00 0.00 P

ATOM 608 P G A 625 -61.766 98.157 341.040 1.00 0.00 P

ATOM 609 P U A 626 -63.156 95.240 345.783 1.00 0.00 P

ATOM 610 P G A 627 -62.403 90.704 349.066 1.00 0.00 P

ATOM 611 P G A 628 -60.351 85.558 349.706 1.00 0.00 P

ATOM 612 P G A 629 -56.188 81.741 348.296 1.00 0.00 P

ATOM 613 P G A 630 -51.092 80.273 345.509 1.00 0.00 P

ATOM 614 P G A 631 -45.700 82.085 344.455 1.00 0.00 P

ATOM 615 P A A 632 -39.476 83.169 346.168 1.00 0.00 P

ATOM 616 P G A 633 -33.928 84.578 348.001 1.00 0.00 P

ATOM 617 P C A 634 -31.916 87.658 351.979 1.00 0.00 P

ATOM 618 P G A 635 -32.612 88.905 358.073 1.00 0.00 P

ATOM 619 P U A 636 -34.079 88.161 363.320 1.00 0.00 P

ATOM 620 P G A 637 -35.351 84.129 367.022 1.00 0.00 P

ATOM 621 P G A 638 -35.460 78.706 368.889 1.00 0.00 P

ATOM 622 P G A 639 -34.051 73.273 367.845 1.00 0.00 P

ATOM 623 P A A 640 -31.063 68.774 364.710 1.00 0.00 P

ATOM 624 P U A 641 -26.962 66.631 359.422 1.00 0.00 P

ATOM 625 P A A 642 -21.661 65.607 355.829 1.00 0.00 P

ATOM 626 P C A 643 -18.131 66.535 351.440 1.00 0.00 P

ATOM 627 P G A 644 -16.189 72.547 349.515 1.00 0.00 P

ATOM 628 P C A 645 -11.293 74.437 351.190 1.00 0.00 P

ATOM 629 P U A 646 -9.599 77.571 355.543 1.00 0.00 P

ATOM 630 P C A 647 -8.219 77.889 361.096 1.00 0.00 P

ATOM 631 P A A 648 -6.395 74.866 365.490 1.00 0.00 P

ATOM 632 P G A 649 -4.127 69.985 367.605 1.00 0.00 P

ATOM 633 P G A 650 -1.688 64.724 366.324 1.00 0.00 P

ATOM 634 P C A 651 0.561 60.462 362.515 1.00 0.00 P

ATOM 635 P U A 652 0.657 58.360 355.011 1.00 0.00 P

ATOM 636 P A A 653 0.868 59.218 347.857 1.00 0.00 P

ATOM 637 P G A 654 2.867 62.948 343.470 1.00 0.00 P

ATOM 638 P A A 655 4.586 70.003 343.275 1.00 0.00 P

ATOM 639 P C A 656 10.260 71.496 345.058 1.00 0.00 P

ATOM 640 P G A 657 15.077 71.395 348.367 1.00 0.00 P

ATOM 641 P G A 658 19.055 68.390 351.402 1.00 0.00 P

ATOM 642 P U A 659 23.479 65.777 350.899 1.00 0.00 P

ATOM 643 P G A 660 27.163 62.345 348.712 1.00 0.00 P

ATOM 644 P G A 661 29.008 59.632 343.529 1.00 0.00 P

ATOM 645 P G A 662 29.638 60.109 337.543 1.00 0.00 P

ATOM 646 P A A 663 29.306 62.861 332.312 1.00 0.00 P

ATOM 647 P G A 664 29.230 66.740 327.875 1.00 0.00 P

ATOM 648 P A A 665 25.790 71.115 326.877 1.00 0.00 P

ATOM 649 P G A 666 27.742 75.819 327.551 1.00 0.00 P

Appendix 1 — 21 of 372 ATOM 650 P G A 667 26.023 80.677 328.961 1.00 0.00

ATOM 651 P G A 668 27.508 85.972 330.809 1.00 0.00

ATOM 652 P u A 669 31.550 89.579 332.880 1.00 0.00

ATOM 653 P G A 670 37.183 90.728 334.382 1.00 0.00

ATOM 654 P G A 671 42.993 88.250 333.845 1.00 0.00

ATOM 655 P u A 672 46.937 86.386 329.210 1.00 0.00

ATOM 656 P G A 673 47.906 82.878 324.947 1.00 0.00

ATOM 657 P G A 674 49.045 80.282 319.106 1.00 0.00

ATOM 658 P A A 675 48.461 80.299 312.902 1.00 0.00

ATOM 659 P A A 676 46.128 83.776 308.473 1.00 0.00

ATOM 660 P u A 677 43.696 88.570 305.216 1.00 0.00

ATOM 661 P u A 678 44.233 93.894 302.776 1.00 0.00

ATOM 662 P c A 679 47.566 99.532 303.016 1.00 0.00

ATOM 663 P c A 680 51.704 102.202 304.784 1.00 0.00

ATOM 664 P c A 681 56.579 102.194 306.021 1.00 0.00

ATOM 665 P G A 682 62.116 99.937 304.981 1.00 0.00

ATOM 666 P G A 683 65.773 96.558 301.736 1.00 0.00

ATOM 667 P A A 684 67.757 92.711 297.506 1.00 0.00

ATOM 668 P G A 685 66.626 90.082 292.000 1.00 0.00

ATOM 669 P u A 686 63.648 90.459 287.334 1.00 0.00

ATOM 670 P A A 687 58.724 92.831 283.666 1.00 0.00

ATOM 671 P G A 688 52.468 95.510 281.798 1.00 0.00

ATOM 672 P c A 689 48.174 92.878 285.577 1.00 0.00

ATOM 673 P G A 690 44.335 92.151 289.961 1.00 0.00

ATOM 674 P G A 691 38.118 92.613 292.032 1.00 0.00

ATOM 675 P U A 692 33.075 92.357 290.131 1.00 0.00

ATOM 676 P G A 693 28.679 90.704 286.640 1.00 0.00

ATOM 677 P A A 694 30.538 90.655 281.475 1.00 0.00

ATOM 678 P A A 695 32.950 95.512 279.343 1.00 0.00

ATOM 679 P A A 696 35.462 100.439 281.984 1.00 0.00

ATOM 680 P U A 697 36.173 105.188 285.344 1.00 0.00

ATOM 681 P G A 698 39.278 106.553 290.230 1.00 0.00

ATOM 682 P C A 699 43.171 105.827 293.667 1.00 0.00

ATOM 683 P G A 700 49.669 105.138 294.386 1.00 0.00

ATOM 684 P C A 701 52.402 104.757 289.509 1.00 0.00

ATOM 685 P A A 702 58.728 105.517 286.335 1.00 0.00

ATOM 686 P G A 703 58.718 103.309 292.797 1.00 0.00

ATOM 687 P A A 704 56.343 98.053 293.989 1.00 0.00

ATOM 688 P U A 705 51.539 95.126 296.007 1.00 0.00

ATOM 689 P A A 706 49.113 90.084 295.601 1.00 0.00

ATOM 690 P C A 707 51.325 85.228 296.833 1.00 0.00

ATOM 691 P C A 708 54.983 83.519 300.620 1.00 0.00

ATOM 692 P G A 709 57.866 83.513 305.455 1.00 0.00

ATOM 693 P G A 710 59.204 86.289 310.620 1.00 0.00

ATOM 694 P G A 711 57.965 90.299 314.561 1.00 0.00

ATOM 695 P A A 712 54.707 94.602 317.151 1.00 0.00

ATOM 696 P G A 713 50.081 97.676 318.513 1.00 0.00

ATOM 697 P G A 714 43.324 95.948 318.783 1.00 0.00

ATOM 698 P A A 715 37.231 93.956 318.673 1.00 0.00

ATOM 699 P A A 716 33.750 90.093 317.880 1.00 0.00

ATOM 700 P C A 717 31.546 85.017 317.171 1.00 0.00

ATOM 701 P G A 718 33.878 79.050 314.726 1.00 0.00

ATOM 702 P C A 719 33.415 75.470 311.059 1.00 0.00

ATOM 703 P C A 720 34.121 69.840 311.626 1.00 0.00

ATOM 704 P G A 721 30.719 67.476 315.867 1.00 0.00

ATOM 705 P A A 722 26.872 69.767 309.593 1.00 0.00

ATOM 706 P U A 723 20.336 68.730 311.153 1.00 0.00

ATOM 707 P G A 724 19.113 70.030 316.871 1.00 0.00

ATOM 708 P G A 725 19.648 68.156 322.161 1.00 0.00

ATOM 709 P C A 726 19.758 70.702 327.402 1.00 0.00

ATOM 710 P G A 727 18.494 74.074 330.982 1.00 0.00

ATOM 711 P A A 728 15.225 77.175 332.582 1.00 0.00

ATOM 712 P A A 729 12.349 78.666 327.828 1.00 0.00

ATOM 713 P G A 730 13.352 83.319 323.957 1.00 0.00

ATOM 714 P G A 731 16.726 86.905 322.399 1.00 0.00

ATOM 715 P C A 732 22.643 85.919 321.157 1.00 0.00

ATOM 716 P A A 733 27.639 83.723 321.348 1.00 0.00

ATOM 717 P G A 734 31.821 80.266 320.321 1.00 0.00

ATOM 718 P C A 735 36.588 76.738 321.883 1.00 0.00

ATOM 719 P C A 736 39.749 74.838 326.446 1.00 0.00

ATOM 720 P A A 737 40.312 73.981 333.065 1.00 0.00

ATOM 721 P C A 738 40.260 76.098 339.189 1.00 0.00

ATOM 722 P C A 739 36.663 79.079 343.207 1.00 0.00

ATOM 723 P U A 740 30.438 80.576 345.190 1.00 0.00

ATOM 724 P G A 741 24.646 78.909 343.447 1.00 0.00

ATOM 72S P G A 742 19.199 77.203 340.827 1.00 0.00

ATOM 726 P U A 743 15.867 73.679 338.074 1.00 0.00

ATOM 727 P C A 744 14.429 68.345 336.438 1.00 0.00

ATOM 728 P C A 745 13.970 62.569 335.990 1.00 0.00

ATOM 729 P A A 746 14.589 57.062 337.923 1.00 0.00

ATOM 730 P C A 747 15.128 53.027 341.928 1.00 0.00

ATOM 731 P C A 748 13.771 53.455 346.943 1.00 0.00

ATOM 732 P c A 749 11.451 54.735 351.563 1.00 0.00

ATOM 733 P G A 750 10.931 58.019 356.489 1.00 0.00

ATOM 734 P U A 751 9.937 62.731 359.071 1.00 0.00

-ATOM 735 . P G A 752 - 5.584 69.428 357.598. -1.00 0.00

ATOM 736 P A A 753 -0.172 70.221 356.857 1.00 0.00

Appendix 1 — 22 of 372 ATOM 737 754 -1.278 71.918 352.190 1.00 0.00 ATOM 738 755 3.209 75.504 350.009 1.00 0.00 ATOM 739 756 3.176 75.151 344.237 .00 0.00 ATOM 740 757 2.347 76.311 339.057 , 00 0.00 ATOM 741 758 -0.580 82.006 336.813 .00 0.00 ATOM 742 759 -0.571 87.810 337.885 .00 0.00 ATOM 743 760 443 92.198 335.760 .00 0.00 ATOM 744 761 038 97.071 339.057 .00 0.00 ATOM 745 762 353 98.004 341.694 .00 0.00 ATOM 746 763 12.433 97.055 340.793 .00 0.00 ATOM 747 764 17.630 94.845 337.284 .00 0.00 ATOM 748 765 18.886 92.894 331.407 1.00 0.00 ATOM 749 766 18.763 93.020 325.986 1.00 0.00 ATOM 750 767 22.098 93.745 321.808 .00 0.00 ATOM 751 768 23.426 97.920 317.948 , 00 0.00 ATOM 752 769 22.202 103.102 316.583 , 00 0.00 ATOM 753 770 22.098 108.348 319.371 , 00 0.00 ATOM 754 771 23.322 111.947 323.503 , 00 0.00 ATOM 755 772 26.860 113.902 327.036 , 00 0.00 ATOM 756 773 32.479 112.864 329.169 , 00 0.00 ATOM 757 774 38.148 109.989 328.187 , 00 0.00 ATOM 758 A 775 39.504 104.617 325.203 ,00 0.00 ATOM 759 A 776 42.167 101.667 320.253 , 00 0.00 ATOM 760 777 43.869 100.875 314.676 , 00 0.00 ATOM 761 778 41.529 98.755 308.346 ,00 0.00 ATOM 762 779 36.920 96.619 304.381 00 0.00 ATOM 763 780 30.701 97.503 304.416 1.00 0.00 ATOM 764 781 23.481 101.958 304.145 1.00 0.00 ATOM 765 782 22.254 105.354 302.601 1.00 0.00 ATOM 766 783 22.235 110.810 301.888 1.00 0.00 ATOM 767 784 26.028 113.662 300.149 1.00 0.00 ATOM 768 785 31.085 115.035 296.014 1.00 0.00 ATOM 769 786 32.480 111.290 289.772 1.00 0.00 ATOM 770 787 31.737 107.569 285.388 1.00 0.00 ATOM 771 788 27.942 103.878 282.163 1.00 0.00 ATOM 772 789 22.982 102.058 280.252 1.00 0.00 ATOM 773 790 18.012 104.307 278.856 1.00 0.00 ATOM 774 791 19.290 109.347 281.484 1.00 0.00 ATOM 775 792 20.157 110.762 286.904 1.00 0.00 ATOM 776 793 21.189 108.057 291.375 1.00 0.00 ATOM 777 794 20.130 108.438 296.192 1.00 0.00 ATOM 778 795 20.719 102.213 295.787 1.00 0.00 ATOM 779 796 22.744 96.329 294.284 1.00 0.00 ATOM 780 797 28.735 95.611292.716 1.00 0.00 ATOM 781 798 35.586 98.398 294.250 1.00 0.00 ATOM 782 799 38.696 101.206 298.824 1.00 0.00 ATOM 783 800 38.035 105.134 302.504 1.00 0.00 ATOM 784 801 35.421 107.113 307.476 1.00 0.00 ATOM 785 802 32.491 107.246 312.624 1.00 0.00 ATOM 786 803 29.073 105.660 316.870 1.00 0.00 ATOM 787 804 28.825 100.686 316.938 1.00 0.00 ATOM 788 805 29.191 96.219 320.129 1.00 0.00 ATOM 789 806 31.727 94.808 324.058 1.00 0.00 ATOM 790 807 34.139 94.486 330.029 1.00 0.00 ATOM 791 808 31.800 97.478 335.002 1.00 0.00 ATOM 792 809 26.352 101.299 337.237 1.00 0.00 ATOM 793 810 19.857 103.386 336.214 1.00 0.00 ATOM 794 811 14.965 104.124 332.424 1.00 0.00 ATOM 795 812 10.676 103.623 327.409 1.00 0.00 ATOM 796 813 7.775 97.859 325.716 1.00 0.00 ATOM 797 814 8.604 96.491 320.171 1.00 0.00 ATOM 798 815 7.657 92.934 316.962 1.00 0.00 ATOM 799 816 10.233 88.367 315.672 1.00 0.00 ATOM 800 817 8.871 85.240 319.962 1.00 0.00 ATOM 801 818 10.980 81.277 317.766 1.00 0.00 ATOM 802 819 4.306 82.195 316.606 1.00 0.00 ATOM 803 820 2.199 78.547 319.237 1.00 0.00 ATOM 804 A 821 -0.978 80.012 323.736 1.00 0.00 ATOM 805 A 822 2.822 78.254 327.756 1.00 0.00 ATOM 806 A 823 3.860 74.843 332.079 1.00 0.00 ATOM 807 A 824 2.686 70.265 335.141 1.00 0.00 ATOM 808 A 825 0.074 65.225 335.807 1.00 0.00 ATOM 809 826 -3.341 60.763 334.728 1.00 0.00 ATOM 810 827 -6.411 57.917 329.959 1.00 0.00 ATOM 811 828 -6.110 56.935 325.048 1.00 0.00 ATOM 812 829 -1.355 53.797 323.094 1.00 0.00 ATOM 813 830 3.656 51.409 319.139 1.00 0.00 ATOM 814 831 8.095 51.187 315.397 1.00 0.00 ATOM 815 832 12.985 54.095 313.625 1.00 0.00 ATOM 816 833 18.017 57.511 314.689 1.00 0.00 ATOM 817 834 20.202 61.711 317.702 1.00 0.00 ATOM 818 835 23.390 62.418 323.480 1.00 0.00 ATOM 819 836 23.747 60.780 329.070 1.00 0.00 ATOM 820 A 837 22.801 56.372 333.430 1.00 0.00 ATOM 821 A 838 21.342 51.321 335.803 1.00 0.00 ATOM 822 A 841 20.008 45.411 336.017 1.00 0.00 ATOM 823 A 842 17.546 41.550 3213.937 1.00 0.00

Appendix 1 — 23 of 372 σs o o.α.α.α.Q.Q.α.o.α.α.Q.α.θ- Q.α.α.CLα.α.o.Q.α.α.a.α.θ-θ-α_α.o.α.o.CLα_£i.Q.α_o_α_^

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ATOM 911 P c A 934 4.451 71.259 263.900 1.00 0.00

ATOM 912 P A A 935 4.200 77.022 263.936 1.00 0.00

ATOM 913 P c A 936 7.851 83.893 264.146 1.00 0.00

ATOM 914 P A A 937 15.434 83.492 265.778 1.00 0.00

ATOM 915 P A A 938 18.104 80.119 261.173 1.00 0.00

ATOM 916 P G A 939 21.982 79.344 257.335 1.00 0.00

ATOM 917 P c A 940 21.452 81.463 250.615 1.00 0.00

ATOM 918 P G A 941 18.935 85.056 245.942 1.00 0.00

ATOM 919 P G A 942 14.819 90.213 244.334 1.00 0.00

ATOM 920 P u A 943 10.418 94.746 245.784 1.00 0.00

ATOM 921 P G A 944 9.607 99.843 247.601 1.00 0.00

ATOM 922 P G A 945 10.768 105.396 249.822 1.00 0.00

ATOM 923 P A A 946 11.112 109.524 246.391 1.00 0.00

ATOM 924 P G A 947 9.631 111.594 241.705 1.00 0.00

ATOM 925 P C A 948 5.114 111.624 238.445 1.00 0.00

ATOM 926 P A A 949 0.184 108.474 235.841 1.00 0.00

ATOM 927 P U A 950 -4.726 104.082 238.855 1.00 0.00

ATOM 928 P G A 951 -7.905 102.238 243.867 1.00 0.00

ATOM 929 P U A 952 -10.010 102.698 248.866 1.00 0.00

ATOM 930 P G A 953 -10.343 105.842 254.433 1.00 0.00

ATOM 931 P G A 954 -8.591 110.042 258.630 1.00 0.00

ATOM 932 P U A 955 -8.566 115.551 259.147 1.00 0.00

ATOM 933 P U A 956 -9.333 120.413 255.406 1.00 0.00

ATOM 934 P U A 957 -12.828 122.417 250.612 1.00 0.00

ATOM 935 P A A 958 -19.258 122.562 248.495 1.00 0.00

ATOM 936 P A A 959 -18.783 118.386 251.266 1.00 0.00

ATOM 937 P U A 960 -18.199 113.674 250.371 1.00 0.00

ATOM 938 P U A 961 -17.552 110.153 248.802 1.00 0.00

ATOM 939 P C A 962 -21.275 106.362 253.626 1.00 0.00

ATOM 940 P G A 963 -20.969 101.746 258.058 1.00 0.00

ATOM 941 P A A 964 -17.106 98.510 260.749 1.00 0.00

ATOM 942 P A A 965 -10.774 98.460 259.813 1.00 0.00

ATOM 943 P G A 966 -6.547 96.167 264.998 1.00 0.00

ATOM 944 P C A 967 -6.582 90.497 266.748 1.00 0.00

ATOM 945 P A A 968 -4.614 88.029 260.465 1.00 0.00

ATOM 946 P A A 969 -7.078 92.375 258.301 1.00 0.00

ATOM 947 P C A 970 -7.598 95.404 254.999 1.00 0.00

ATOM 948 P G A 971 -5.977 97.444 250.744 1.00 0.00

ATOM 949 P C A 972 -6.201 93.401 249.292 1.00 0.00

ATOM 950 P G A 973 -10.480 90.697 249.291 1.00 0.00

ATOM 951 P A A 974 -16.360 92.283 247.709 1.00 0.00

ATOM 952 P A A 975 -17.515 93.544 242.337 1.00 0.00

ATOM 953 P G A 976 -16.775 93.385 236.792 1.00 0.00

ATOM 954 P A A 977 -19.029 99.597 238.798 1.00 0.00

ATOM 955 P A A 978 -17.222 103.061 235.250 1.00 0.00

ATOM 956 P C A 979 -19.574 108.155 236.531 1.00 0.00

ATOM 957 P C A 980 -25.176 108.411 235.740 1.00 0.00

ATOM 958 P U A 981 -27.441 103.243 237.497 1.00 0.00

ATOM 959 P U A 982 -25.500 100.154 241.604 1.00 0.00

ATOM 960 P A A 983 -27.179 105.242 244.731 1.00 0.00

ATOM 961 P C A 984 -24.803 108.489 248.281 1.00 0.00

) ATOM 962 P C A 985 -25.848 114.685 249.276 1.00 0.00

ATOM 963 P A A 986 -27.219 120.089 247.344 1.00 0.00

ATOM 964 P G A 987 -29.953 123.708 243.889 1.00 0.00

ATOM 965 P G A 988 -34.721 124.485 239.810 1.00 0.00

ATOM 966 P C A 989 -39.324 122.759 237.978 1.00 0.00

ATOM 967 P C A 990 -44.426 117.633 238.405 1.00 0.00

ATOM 968 P U A 991 -46.630 113.974 241.036 1.00 0.00

ATOM 969 P U A 992 -50.598 111.755 244.438 1.00 0.00

^' ATOM 970 P G A 993 -51.631106.530 243.440 1.00 0.00

ATOM 971 P A A 994 -44.577 105.309 241.854 1.00 0.00

ATOM 972 P C A 995 -44.185 99.810 240.421 1.00 0.00

ATOM 973 P A A 996 -47.947 94.774 241.070 1.00 0.00

ATOM 974 P U A 997 -50.608 93.303 244.789 1.00 0.00

ATOM 975 P G A 998 -56.381 92.992 245.961 1.00 0.00

ATOM 976 P C A 998A -61.651 96.614 247.265 1.00 0.00

ATOM 977 P U A 999 -65.935 99.973 247.053 1.00 0.00

ATOM 978 P A A1000 -69.558 103.702 244.599 1.00 0.00

ATOM 979 P G A1001 -70.768 107.412 240.270 1.00 0.00

ATOM 980 P G A1002 -70.283 108.927 234.658 1.00 0.00

ATOM 981 P G A1003 -67.507 108.397 229.360 1.00 0.00

ATOM 982 P A A1004 -63.910 104.528 225.356 1.00 0.00

ATOM 983 P A A1005 -57.918 101.363 227.364 1.00 0.00

ATOM 984 P C A1006 -53.816 99.107 227.887 1.00 0.00

ATOM 985 P C A1007 -49.528 98.668 222.987 1.00 0.00

ATOM 986 P C A1008 -46.584 101.179 218.489 1.00 0.00

ATOM 987 P G A1009 -44.198 106.072 215.570 1.00 0.00

ATOM 988 P G A1010 -42.979 112.644 215.375 1.00 0.00

ATOM 989 P G A1011 -42.496 118.561 216.446 1.00 0.00

ATOM 990 P U A1012 -40.968 122.717 219.181 1.00 0.00

ATOM 991 P G A1013 -37.257 123.727 223.284 1.00 0.00

ATOM 992 P A A1014 -32.660 121.283 225.775 1.00 0.00

ATOM 993 P A A1015 -33.132 115.485 225.842 1.00 0.00

ATOM 994 P A A1016 -36.448 110.825 228.825 1.00 0.00

ATOM 995 P G A1017 -40.846 110.074 232.716 1.00 0.00 . . ATOM .996 R C A1018 -45.873 113.713. 233.926. 1.00.. 0.00

ATOM 997 P C A1019 -50.041 117.406 231.899 1.00 0.00

Appendix 1 — 25 of 372 o α.α.Q-α-α_α-α_Q_Q_α_α.α_o_o_α_o_o_Q_o_o_Q_α.o_θ-θ-α-θ-α-θ- Lα_Q_CLα_α_o_o_o_o_o_o_r α_^

H U α. ggg8888g888gggggggggg888gggggggggggggggggg ddddddddddodoodddddddodooooooodddoddooooooooooooooooooodoodooodddddddddododddddddd dddo

8888888888888888888888^ rHrHrHrHrHrHrHHrHrHrHrHiHrHrHr rHrHrHrH

^c r^oo^inr inoo^r ^oπic too^rH^ooritot tocotOτHooo^ fo^ iΛ^ τ_fu^r ιniΛt^ιor\ιrvi^^t r^ oiΛcnoo^oι r^r. ^o^L cn^ H oooo^tooiΛθLn^

^o^c H^rorsjf\Jθ^mr ooooo^ Hcncn otoc rχit^fJcorsj o^rirHiΛ^rsio^ t^rH orn r.orNjtor^oor^fvιo^c r^oor r^oor^tθ^ ^toou^rHi tornc^ rιrjrHrHτHrHrNjr r r^{ fNjr^ H_rHr\irjnornr rnrnrnrnπn^ C r^rNJrsirsic^rsif\ιr\ιr\ir\ir\ir\jrsirNjr_*jrsicN4r rsiCNj^ Oi^UN^NN^HmNiocDNMHβ^oωN niΛr NNN oomiBmmooMmNioHcONmiΛOMNH^HcoH^HrvicncoiΛOiOφmm^m C coiDrn^cNθr^or^ιor^or^^o^ι^rsiσιιorornoo^o^tΛrviooroσιθtHcorn^rnσιmL σι^fvjrHr.jrot^

HHHOOOσimMCOCOOlCncnOOOOCnωσiφCΛOHHHHOO OOCnOOOΦΛCftMCOCOCOCOCOOOCOCO NCDωNN IDlΛ LniΛIOIOIONNNCOω

OτH >jm ι/ιιor^røcocoσ>oHr\ir\jr^m^LΛioh ∞σ!OrHr\icn^Lnιor-«.røσ^

30UUU3UUUUUUUD<Ut3UU<UυUU3<UU<U<0U30U3DU<3Ul3UUU3U03U<0υ3UU3UUUU3U<0U3U33ϋl3U33<<U3U

oo ΛθιHrsjfn^iΛiDr^ooσιθτHr.iro tLrtcDr^oσtOHr^r ^LniΛr^c σ^θHr\jr ^iΛcor^M

8888888888888888888888888^^ odddooddoodddddddddooooooooooodoooooooooooooooooooooodoodooooooooodooooodoooooooooodddo g888888888ggg8gg88888888888888888888888_^

rn^u-ιiDr-» o 7iθrHrjr '^LΛcrj| .co τιθ Hr^r rriΛior^ooσιθHr^fn^ιni i^ooσιθrHr^

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o.o.o.n.o.n.o.o.α.o.n.α.o.α.n.0.

ATOM 1172 P A A1191 -14.712 69.306 263.509 1.00 0.00 p

ATOM 1173 P C A1192 -18.058 71.953 266.773 1.00 0.00 p

ATOM 1174 P G A1193 -20.068 75.719 272.481 1.00 0.00 P

ATOM 1175 P u A1194 -18.159 81.162 275.736 1.00 0.00 P

ATOM 1176 P c A1195 -14.918 85.295 274.395 1.00 0.00 P

ATOM 1177 P u A1196 -14.919 90.540 272.677 1.00 0.00 P

ATOM 1178 P G A1197 -18.754 91.588 270.270 1.00 0.00 P

ATOM 1179 P G A1198 -16.687 94.794 267.461 1.00 0.00 P

ATOM 1180 P u A1199 -18.853 97.083 263.272 1.00 0.00 P

ATOM 1181 P c A1200 -22.341 94.764 259.736 1.00 0.00 P

ATOM 1182 P A A1201 -28.086 97.587 258.884 1.00 0.00 P

ATOM 1183 P G A1202 -27.095 95.901 253.845 1.00 0.00 P

ATOM 1184 P c A1203 -30.824 92.540 251.685 1.00 0.00 P

ATOM 1185 P A A1204 -34.896 89.858 252.946 1.00 0.00 P

ATOM 1186 P u A1205 -39.112 89.934 257.773 1.00 0.00 P

ATOM 1187 P G A1206 -38.550 91.159 264.868 1.00 0.00 P

ATOM 1188 P G A1207 -40.190 96.454 267.734 1.00 0.00 P

ATOM 1189 P c A1208 -39.299 102.607 268.059 1.00 0.00 P

ATOM 1190 P c A1209 -40.005 108.058 265.421 1.00 0.00 P

ATOM 1191 P c A1210 -39.733 112.513 260.529 1.00 0.00 P

ATOM 1192 P u A1211 -42.823 113.558 256.238 1.00 0.00 P

ATOM 1193 P u A1212 -45.540 115.640 251.930 1.00 0.00 P

ATOM 1194 P A A1213 -39.657 117.957 251.136 1.00 0.00 P

ATOM 1195 P c A1214 -36.123 112.356 254.162 1.00 0.00 P

ATOM 1196 P G A1215 -35.564 110.334 251.024 1.00 0.00 P

ATOM 1197 P G A1216 -36.620 106.014 247.032 1.00 0.00 P

ATOM 1198 P C A1217 -36.665 106.194 241.040 1.00 0.00 P

ATOM 1199 P C A1218 -34.728 107.499 236.148 1.00 0.00 P

ATOM 1200 P u A1219 -31.303 110.488 232.477 1.00 0.00 P

ATOM 1201 P G A1220 -26.574 113.400 230.954 1.00 0.00 P

ATOM 1202 P G A1221 -21.379 114.791 233.567 1.00 0.00 P

ATOM 1203 P G A1222 -17.379 114.756 237.789 1.00 0.00 P

ATOM 1204 P C A1223 -15.665 112.107 242.380 1.00 0.00 P

ATOM 1205 P G A1224 -12.720 109.105 244.239 1.00 0.00 P

ATOM 1206 P A A1225 -10.123 113.198 241.943 1.00 0.00 P

ATOM 1207 P C A1226 -6.465 115.941 243.958 1.00 0.00 P

ATOM 1208 P A A1227 -2.213 119.237 245.421 1.00 0.00 P

ATOM 1209 P C A1228 2.747 119.285 248.647 1.00 0.00 P

ATOM 1210 P A A1229 5.474 115.114 252.246 1.00 0.00 P

ATOM 1211 P C A1230 5.335 109.731 253.842 1.00 0.00 P

ATOM 1212 P G A1231 3.488 102.491 254.700 1.00 0.00 P

ATOM 1213 P u A1232 2.411 96.104 251.136 1.00 0.00 P

ATOM 1214 P G A1233 2.328 93.114 246.008 1.00 0.00 P

ATOM 1215 P C A1234 4.300 93.899 239.871 1.00 0.00 P

ATOM 1216 P u A1235 7.333 95.573 235.015 1.00 0.00 P

ATOM 1217 P A A1236 11.503 97.952 232.073 1.00 0.00 P

ATOM 1218 P C A1237 17.402 100.514 232.397 1.00 0.00 P

ATOM 1219 P A A1238 20.669 97.902 234.411 1.00 0.00 P

ATOM 1220 P A A1239 24.379 94.612 232.885 1.00 0.00 P

ATOM 1221 P U A1240 21.183 90.963 230.137 1.00 0.00 P

ATOM 1222 P G A1241 16.500 88.238 230.721 1.00 0.00 P

ATOM 1223 P C A1242 13.665 91.819 227.258 1.00 0.00 P

ATOM 1224 P C A1243 11.720 92.941 221.856 1.00 0.00 P

ATOM 1225 P C A1244 10.687 91.434 216.402 1.00 0.00 P

ATOM 1226 P A A1245 9.681 87.050 212.728 1.00 0.00 P

ATOM 1227 P C A1246 8.847 81.480 211.510 1.00 0.00 P

ATOM 1228 P u A1247 7.548 76.179 213.288 1.00 0.00 P

ATOM 1229 P A A1248 9.338 72.576 219.321 1.00 0.00 P

ATOM 1230 P C A1249 6.277 70.522 223.987 1.00 0.00 P

ATOM 1231 P A A1250 1.679 70.134 228.039 1.00 0.00 P

ATOM 1232 P A A1251 -3.359 70.278 230.835 1.00 0.00 P

ATOM 1233 P A A1252 -8.946 71.103 233.169 1.00 0.00 P

ATOM 1234 P G A1253 -14.002 74.876 233.059 1.00 0.00 P

ATOM 1235 P C A1254 -16 _; 645 78.906 228.487 1.00 0.00 P

ATOM 1236 P G A1255 -18.640 81.450 223.348 1.00 0.00 P

ATOM 1237 P A A1256 -22.111 80.975 220.005 1.00 0.00 P

ATOM 1238 P U A1257 -25.408 87.268 219.912 1.00 0.00 P

ATOM 1239 P G A1258 -22.083 89.052 218.985 1.00 0.00 P

ATOM 1240 P C A1259 -16.921 87.169 220.158 1.00 0.00 P

ATOM 1241 P C A1260 -11.673 86.034 219.514 1.00 0.00 P

ATOM 1242 P A A1261 -8.817 85.140 212.838 1.00 0.00 P

ATOM 1243 P C A1262 -4.665 82.277 210.386 1.00 0.00 P

ATOM 1244 P C A1263 -3.117 84.024 204.737 1.00 0.00 P

ATOM 1245 P C A1264 -3.066 88.489 201.300 1.00 0.00 P

ATOM 1246 P G A1265 -3.577 94.381 199.972 1.00 0.00 P

ATOM 1247 P G A1266 -2.699 99.367 201.815 1.00 0.00 P

ATOM 1248 P C A1267 -0.078 102.118 205.813 1.00 0.00 P

ATOM 1249 P A A1268 -0.174 97.352 209.279 1.00 0.00 P

ATOM 1250 P A A1269 -3.741 95.794 214.209 1.00 0.00 P

ATOM 1251 P C A1270 -8.306 95.514 217.570 1.00 0.00 P

ATOM 1252 P G A1271 -13.626 96.262 213.753 1.00 0.00 P

ATOM 1253 P G A1272 -16.845 96.035 208.722 1.00 0.00 P

ATOM 1254 P G A1273 -18.650 92.848 204.225 1.00 0.00 P

ATOM 1255 P G A1274 -18.916 87.356 202.241 1.00 0.00 P

ATOM 1256 P A A1275 -18.311 81.231 204.032 1.00 0.00 P

ATOM 1257 P G A1276 -17.909 75.953 205.777 1.00 0.00 P

ATOM 1258 P c A1277 -17.829 72.180 210.690 1.00 0.00 P

Appendix 1 — 28 of 372 ATOM 1259 P u A1278 -21.504 70.739 214.100 1.00 0.00

ATOM 1260 P A A1279 -24.934 73.096 217.704 1.00 0.00

ATOM 1261 P A A1280 -22.699 69.384 221.095 1.00 0.00

ATOM 1262 P u A1281 -17.747 68.077 221.814 1.00 0.00

ATOM 1263 P c A1282 -16.047 65.197 215.849 1.00 0.00

ATOM 1264 P G A1283 -11.936 68.880 213.493 1.00 0.00

ATOM 1265 P c A1284 -8.317 73.204 214.568 1.00 0.00

ATOM 1266 P A A1285 -7.441 79.419 219.910 1.00 0.00

ATOM 1267 P A A1 86 -2.460 81.151 216.028 1.00 0.00

ATOM 1268 P A A1287 2.736 81.521 219.390 1.00 0.00

ATOM 1269 P A A1288 3.135 81.570 224.197 1.00 0.00

ATOM 1270 P A A1289 6.313 • 82.638 229.195 1.00 0.00

ATOM 1271 P G A1290 11.492 84.441 228.261 1.00 0.00

ATOM 1272 P G A1291 14.268 79.371 228.715 1.00 0.00

ATOM 1273 P U A1292 17.753 75.897 225.480 1.00 0.00

ATOM 1274 P G A1293 21.055 76.312 221.008 1.00 0.00

ATOM 1275 P G A1294 23.896 79.817 217.368 1.00 0.00

ATOM 1276 P G A1295 25.547 85.116 215.416 1.00 0.00

ATOM 1277 P C A1296 26.307 90.756 215.301 1.00 0.00

ATOM 1278 P C A1297 25.732 96.033 219.892 1.00 0.00

ATOM 1279 P C A1298 30.238 96.190 225.023 1.00 0.00

ATOM 1280 P A A1299 30.043 99.006 230.957 1.00 0.00

ATOM 1281 P G A1300 27.579 104.530 230.854 1.00 0.00

ATOM 1282 P U A1301 22.135 105.376 228.224 1.00 0.00

ATOM 1283 P U A1302 20.527 103.822 223.387 1.00 0.00

ATOM 1284 P C A1303 18.832 97.955 222.150 1.00 0.00

ATOM 1285 P G A1304 16.703 97.119 227.434 1.00 0.00

ATOM 1286 P G A1305 12.405 99.069 229.391 1.00 0.00

ATOM 1287 P A A1306 7.083 103.926 230.267 1.00 0.00

ATOM 1288 P U A1307 3.502 107.823 233.812 1.00 0.00

ATOM 1289 P U A1308 2.130 112.908 232.089 1.00 0.00

ATOM 1290 P G A1309 0.871 116.296 226.864 1.00 0.00

ATOM 1291 P G A1310 -0.624 117.518 221.494 1.00 0.00

ATOM 1292 P G A1311 -2.845 115.178 216.412 1.00 0.00

ATOM 1293 P G A1312 -5.303 111.244 213.057 1.00 0.00

ATOM 1294 P U A1313 -8.549 105.553 213.281 1.00 0.00

ATOM 1295 P C A1314 -11.320 100.470 214.244 1.00 0.00

ATOM 1296 P U A1315 -16.256 99.765 218.242 1.00 0.00

ATOM 1297 P G A1316 -20.833 98.575 221.471 1.00 0.00

ATOM 1298 P C A1317 -25.851 101.604 222.755 1.00 0.00

ATOM 1299 P A A1318 -25.174 107.313 221.601 1.00 0.00

ATOM 1300 P A A1319 -20.085 109.826 220.895 1.00 0.00

ATOM 1301 P C A1320 -15.398 108.969 224.823 1.00 0.00

ATOM 1302 P C A1321 -13.746 111.092 229.841 1.00 0.00

ATOM 1303 P C A1322 -12.881 110.184 234.449 1.00 0.00

ATOM 1304 P G A1323 -8.717 107.613 231.073 1.00 0.00

ATOM 1305 P A A1324 -6.335 102.690 230.933 1.00 0.00

ATOM 1306 P C A1325 -2.669 98.968 227.801 1.00 0.00

ATOM 1307 P C A1326 0.351 97.886 223.089 1.00 0.00

ATOM 1308 P C A1327 3.659 98.705 218.595 1.00 0.00

ATOM 1309 P C A1328 6.697 102.181 215.629 1.00 0.00

ATOM 1310 P A A1329 10.227 106.740 215.871 1.00 0.00

ATOM 1311 P U A1330 12.174 111.296 219.312 1.00 0.00

ATOM 1312 P G A1331 11.290 113.474 224.315 1.00 0.00

ATOM 1313 P A A1332 14.073 110.123 229.405 1.00 0.00

ATOM 1314 P A A1333 15.155 111.358 235.506 1.00 0.00

ATOM 1315 P G A1334 17.442 108.979 240.431 1.00 0.00

ATOM 1316 P C A1335 19.480 103.976 240.398 1.00 0.00

ATOM 1317 P C A1336 22.490 100.627 243.998 1.00 0.00

ATOM 1318 P G A1337 19.943 97.282 247.146 1.00 0.00

ATOM 1319 P G A1338 18.772 100.224 251.617 1.00 0.00

ATOM 1320 P A A1339 19.559 100.886 257.004 1.00 0.00

ATOM 1321 P A A1340 16.120 99.169 261.712 1.00 0.00

ATOM 1322 P U A1341 10.722 95.687 261.637 1.00 0.00

ATOM 1323 P C A1342 7.116 91.611 258.791 1.00 0.00

ATOM 1324 P G A1343 4.648 86.914 256.123 1.00 0.00

ATOM 1325 P C A1344 3.718 82.036 253.683 1.00 0.00

ATOM 1326 P U A1345 5.863 76.417 252.964 1.00 0.00

ATOM 1327 P A A1346 7.199 71.013 251.940 1.00 0.00

ATOM 1328 P G A1347 6.767 67.324 246.694 1.00 0.00

ATOM 1329 P U A1348 4.669 73.102 242.824 1.00 0.00

ATOM 1330 P A A1349 4.890 78.209 245.336 1.00 0.00

ATOM 1331 P A A1350 7.776 81.801 245.891 1.00 0.00

ATOM 1332 P U A1351 9.895 84.894 241.793 1.00 0.00

ATOM 1333 P C A1352 8.952 85.938 235.876 1.00 0.00

ATOM 1334 P G A1353 5.752 86.233 231.640 1.00 0.00

ATOM 1335 P C A1354 -0.070 85.228 228.194 1.00 0.00

ATOM 1336 P G A1355 -5.455 83.703 227.916 1.00 0.00

ATOM 1337 P G A1356 -11.281 83.170 229.156 1.00 0.00

ATOM 1338 -P A A1357 -16.244 83.661 232.148 1.00 0.00

ATOM 1339 P U A1358 -20.408 85.431 235.558 1.00 0.00

ATOM 1340 P C A1359 -22.486 90.725 236.375 1.00 0.00

ATOM 1341 P A A1360 -22.477 94.006 231.272 1.00 0.00

ATOM 1342 P G A1361 -17.805 93.874 227.426 1.00 0.00

ATOM 1343 P C A1362 -12.879 95.887 228.359 1.00 0.00

ATOM 1344 P C A1362A -9.026 96.433 233.294 1.00 0.00

ATOM 1345^" P^" A A1363 -7.727 97.022 238.805 1.00 0.00

Appendix 1 — 29 of 372 ATOM 1346 P u A1364 -3.319 93.299 235.112 1.00 0.00 P

ATOM 1347 P G A1365 -1.645 90.981 240.881 1.00 0.00 P

ATOM 1348 P c A1366 -4.248 88.004 244.859 1.00 0.00 P

ATOM 1349 P c A1367 -7.173 83.304 245.937 1.00 0.00 P

ATOM 1350 P G A1368 -8.050 77.957 244.314 1.00 0.00 P

ATOM 1351 P c A1369 -5.435 73.930 239.635 1.00 0.00 P

ATOM 1352 P G A1370 -2.775 71.260 236.051 1.00 0.00 P

ATOM 1353 P G A1371 3.345 70.120 233.003 1.00 0.00 P

ATOM 1354 P u A1372 8.452 70.621 231.381 1.00 0.00 P

ATOM 1355 P G A1373 12.073 73.310 233.054 1.00 0.00 P

ATOM 1356 P A A1374 14.244 73.062 238.682 1.00 0.00 P

ATOM 1357 P A A1375 18.060 74.196 243.969 1.00 0.00 P

ATOM 1358 P u A1376 20.906 75.740 248.326 1.00 0.00 P

ATOM 1359 P A A1377 20.774 74.376 254.120 1.00 0.00 P

ATOM 1360 P c A1378 18.809 71.043 258.996 1.00 0.00 P

ATOM 1361 P G A1379 21.209 69.293 264.474 1.00 0.00 P

ATOM 1362 P u A1380 17.971 71.535 269.966 1.00 0.00 P

ATOM 1363 P u A1381 16.513 75.620 273.985 1.00 0.00 P

ATOM 1364 P c A1382 17.007 81.267 275.462 1.00 0.00 P

ATOM 1365 P c A1383 12.874 85.431 273.856 1.00 0.00 P

ATOM 1366 P c A1384 9.258 87.065 270.843 1.00 0.00 P

ATOM 1367 P G A1385 3.079 86.412 270.638 1.00 0.00 P

ATOM 1368 P G A1386 -0.904 81.205 271.788 1.00 0.00 P

ATOM 1369 P G A1387 -2.359 74.979 276.040 1.00 0.00 P

ATOM 1370 P c A1388 -2.410 70.216 279.952 1.00 0.00 P

ATOM 1371 P c A1389 -1.598 68.669 286.921 1.00 0.00 P

ATOM 1372 P u A1390 1.362 72.771 291.272 1.00 0.00 P

ATOM 1373 P u A1391 2.537 76.511 294.768 1.00 0.00 P

ATOM 1374 P G A1392 3.363 82.057 296.677 1.00 0.00 P

ATOM 1375 P U A1393 1.069 87.115 297.250 1.00 0.00 P

ATOM 1376 P A A1394 -3.265 88.978 296.687 1.00 0.00 P

ATOM 1377 P C A1395 -6.613 91.511 294.494 1.00 0.00 P

ATOM 1378 P A A1396 -8.866 92.314 289.806 1.00 0.00 P

ATOM 1379 P C A1397 -12.513 90.137 286.516 1.00 0.00 P

ATOM 1380 P A A1398 -7.463 89.052 282.494 1.00 0.00 P

ATOM 1381 P C A1399 -1.147 90.476 282.083 1.00 0.00 P

ATOM 1382 P C A1400 -1.771 96.309 279.198 1.00 0.00 P

ATOM 1383 P G A1401 -5.070 96.414 282.635 1.00 0.00 P

ATOM 1384 P C A1402 -5.477 95.692 287.429 1.00 0.00 P

ATOM 1385 P C A1403 -2.961 98.400 291.434 1.00 0.00 P

ATOM 1386 P c A1404 -1.457 100.874 295.671 1.00 0.00 P

ATOM 1387 P G A1405 1.518 105.184 298.607 1.00 0.00 P

ATOM 1388 P U A1406 3.500 111.049 299.131 1.00 0.00 P

ATOM 1389 P c A1407 2.848 117.468 298.182 1.00 0.00 P

ATOM 1390 P A A1408 0.573 122.069 295.919 1.00 0.00 P

ATOM 1391 P C A1409 -4.022 125.756 295.258 1.00 0.00 P

ATOM 1392 P G A1410 -9.494 126.453 295.479 1.00 0.00 P

ATOM 1393 P C A1411 -14.149 125.675 298.550 1.00 0.00 P

ATOM 1394 P C A1412 -16.993 123.992 303.675 1.00 0.00 P

ATOM 1395 P A A1413 -17.578 122.285 309.184 1.00 0.00 P

ATOM 1396 P U A1414 -13.860 118.826 314.160 1.00 0.00 P

ATOM 1397 P G A1415 -8.032 119.211 317.049 1.00 0.00 P

ATOM 1398 P G A1416 -3.952 121.471 319.581 1.00 0.00 P

ATOM 1399 P G A1417 -1.433 125.923 321.730 1.00 0.00 P

ATOM 1400 P A A1418 -0.578 132.766 323.662 1.00 0.00 P

ATOM 1401 P G A1419 -4.817 137.132 327.087 1.00 0.00 P

ATOM 1402 P C A1420 -10.607 139.153 328.160 1.00 0.00 P

ATOM 1403 P G A1421 -16.269 137.905 329.476 1.00 0.00 P

ATOM 1404 P G A1422 -19.917 134.353 331.858 1.00 0.00 P

ATOM 1405 P G A1423 -20.434 130.405 336.087 1.00 0.00 P

ATOM 1406 P C A1424 -19.449 126.146 340.389 1.00 0.00 P

ATOM 1407 P U A1425 -17.268 125.963 345.304 1.00 0.00 P

ATOM 1408 P C A1426 -13.265 127.243 349.369 1.00 0.00 P

ATOM 1409 P u A1427 -9.706 130.290 352.731 1.00 0.00 P

ATOM 1410 P A A1428 -8.402 135.134 355.242 1.00 0.00 P

ATOM 1411 P c A1429 -9.656 140.259 357.043 1.00 0.00 P

ATOM 1412 P c A1430 -14.372 144.555 356.986 1.00 0.00 P

ATOM 1413 P c A1431 -19.788 146.306 356.479 1.00 0.00 P

ATOM 1414 P G A1432 -25.225 145.198 356.964 1.00 0.00 P

ATOM 1415 P A A1433 -29.392 140.727 358.392 1.00 0.00 P

ATOM 1416 P A A1434 -34.537 138.601 359.818 1.00 0.00 P

ATOM 1417 P G A1435 -33.200 139.490 361.343 1.00 0.00 P

ATOM 1418 P U A1436 -33.247 135.656 365.616 1.00 0.00 P

ATOM 1419 P C A1437 -31.223 132.928 370.764 1.00 0.00 P

ATOM 1420 P G A1438 -27.255 133.633 374.949 1.00 0.00 P

ATOM 1421 P C A1439 -24.627 137.194 378.547 1.00 0.00 P

ATOM 1422 P c A1440 -24.623 142.439 381.105 1.00 0.00 P

ATOM 1423 P G A1441 -26.953 147.512 382.313 1.00 0.00 P

ATOM 1424 P G A1442 -25.524 151.466 380.305 1.00 0.00 P

ATOM 1425 P G A1443 -26.513 155.725 383.720 1.00 0.00 P

ATOM 1426 P A A1446 -29.574 158.333 381.495 1.00 0.00 P

ATOM 1427 P G A1447 -35.863 158.518 380.103 1.00 0.00 P

ATOM 1428 P C A1448 -41.408 156.205 378.928 1.00 0.00 P

ATOM 1429 P C A1449 -45.711 152.797 380.366 1.00 0.00 P

ATOM 1430 P U A1450 -48.082 148.965 383.058 1.00 0.00 P

ATOM 1431 P A A1451 -46.812 146.351 388.492 1.00 0.00 P

ATOM 1432 P C A1452 ^' -42.955 143.013 392.264 1.00 0.00 P

Appendix 1 — 30 of 372 σs o ^ _.__.__.__.__.C !_. l_.__.__.__.__.__.__.__.__.__. Lt^t_._L _.__.__.__.__.__.!_.__._^

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888gggg8ggg8888888888888888gg888888888

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8888888888888888888888888888888888888888888

,HrH HrHrHrHrHHrHrH H HrHrHrHrHrHrHτH^

Po^ or^oOrHmOr rH^rnrHσi π oo o^^oooO^r^iΛr^to ^mcnιnrnrHmcnfnrnt cnu^ι θιHι^r τfcnrncot θΛr^^ θrHrniΛ iΛωrnoc^H θmoc^^ niΛHr^Hθ( ^ Φ^H^ωtΛ Hooθ →roιnm→NuιcoHrjθ( CθiΛθOW rHoorsir^rHcor^r^LD om Hr^ H^^rsjrHoo^cnto^o c^∞M ^ωωωtouϊωuitΛ^^^→^r rnmrΛrnrsj HHoooOOOOC^σicocooocooooooo rnrnrnrrϊcornrnrπrπr rororornrnrnrnr r ^iγirnr^rΛ

S inStofec SHKSookiogoSrJ HSrSoog^SoS^r^HSrsigoS^oSa^sroSr^kt Scnm^^r o^^^rHto^ r rHo^orsit c op^rsir^r^rsjrsj^oorj^r oooiΛiHc o^oo iirnr^ arsii orjooinrsir^ooooor^^^Htomtom^rNjiOr iiroi^

^oors.c mcn^^e»oorH^oou^oor-m tooocnt i rvirj^rviooo^r^c^ r\ioooc tor\ιoιn( ιo o^o^^OooiΛrHo^^r^r θ rnι fHθr^ c

I I I I I I I I I I I I I l l l l l

m^ιnmoHrιm'tLoιoNMmoHMm" LηιoN»oιθHNm^ιncoN ooιθHNm*iΛω omθHNm^Lncoι ι»σιoHNm^ιncoNcom u-,uϊiΛiΛiot iDUDLDiocoiDiDcor^r^r^r^r r.p r-^r r-^ooco orørøco ocoe»co ^

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o o

TE 1520 U A1542

ATOM 1521 03P G B 1 -1.228 162.393 290.854 1.00 0.00 0

ATOM 1522 P G B 1 0.016 161.519 290.810 1.00 0.00 P

ATOM 1523 OlP G B 1 0.173 160.766 289.497 1.00 0.00 0

ATOM 1524 02P G B 1 0.174 160.633 292.036 1.00 0.00 0

ATOM 1525 05* G B 1 1.293 162.522 290.836 1.00 0.00 0

ATOM 1526 C5* G B 1 2.460 162.198 290.079 1.00 0.00 C

ATOM 1527 C4* G B 1 3.576 163.153 290.393 1.00 0.00 c

ATOM 1528 04* G B 1 3.907 163.108 291.808 1.00 0.00 0

ATOM 1529 C3* G B 1 4.843 162.814 289.626 1.00 0.00 c

ATOM 1530 03* G B 1 4.927 163.707 288.526 1.00 0.00 0

ATOM 1531 C2* G B 1 5.958 163.021 290.648 1.00 0.00 c

ATOM 1532 02* G B 1 6.468 164.338 290.653 1.00 0.00 0

ATOM 1533 ci* G B 1 5.249 162.705 291.968 1.00 0.00 c

ATOM 1534 N9 G B 1 5.238 161.293 292.341 1.00 0.00 N

ATOM 1535 C8 G B 1 4.139 160.558 292.715 1.00 0.00 c

ATOM 1536 N7 G B 1 4.425 159.320 293.007 1.00 0.00 N

ATOM 1537 C5 G B 1 5.794 159.227 292.807 1.00 0.00 c

ATOM 1538 C6 G B 1 6.671 158.124 292.965 1.00 0.00 c

ATOM 1539 06 G B 1 6.401 156.972 293.321 1.00 0.00 0

ATOM 1540 Nl G B 1 7.984 158.469 292.659 1.00 0.00 N

ATOM 1541 C2 G B 1 8.403 159.713 292.257 1.00 0.00 c

ATOM 1542 N2 G B 1 9.711 159.848 292.016 1.00 0.00 N

ATOM 1543 N3 G B 1 7.596 160.749 292.105 1.00 0.00 N

ATOM 1544 C4 G B 1 6.314 160.438 292.396 1.00 0.00 c

ATOM 1545 P C B 2 5.956 163.408 287.338 1.00 0.00 P

ATOM 1546 OlP C B 2 6.208 164.697 286.647 1.00 0.00 0

ATOM 1547 02P C B 2 5.458 162.246 286.561 1.00 0.00 0

ATOM 1548 05* C B 2 7.290 162.972 288.084 1.00 0.00 0

ATOM 1549 C5* C B 2 8.544 163.506 287.683 1.00 0.00 c

ATOM 1550 C4* C B 2 9.474 162.397 287.259 1.00 0.00 c

ATOM 1551 04* C B 2 9.720 161.543 288.406 1.00 0.00 0

ATOM 1552 C3* C B 2 8.956 161.420 286.211 1.00 0.00 c

ATOM 1553 03* C B 2 9.095 161.909 284.879 1.00 0.00 0

ATOM 1554 C2* C B 2 9.885 160.237 286.435 1.00 0.00 c

ATOM 1555 02* C B 2 11.162 160.427 285.860 1.00 0.00 0

ATOM 1556 Cl* C B 2 9.991 160.225 287.961 1.00 0.00 c

ATOM 1557 Nl C B 2 9.003 159.315 288.555 1.00 0.00 N

ATOM 1558 C2 C B 2 9.352 157.971 288.726 1.00 0.00 c

ATOM 1559 02 C B 2 10.498 157.603 288.411 1.00 0.00 0

ATOM 1560 N3 C B 2 8.441 157.112 289.229 1.00 0.00 N

ATOM 1561 C4 C B 2 7.226 157.552 289.563 1.00 0.00 c

ATOM 1562 N4 C B 2 6.358 156.665 290.049 1.00 0.00 N

ATOM 1563 C5 C B 2 6.850 158.916 289.415 1.00 0.00 c

ATOM 1564 C6 C B 2 7.763 159.758 288.915 1.00 0.00 c

ATOM 1565 P G B 3 8.493 161.059 283.644 1.00 0.00 P

ATOM 1566 OlP G B 3 8.935 161.710 282.386 1.00 0.00 0

ATOM 1567 02P G B 3 7.042 160.839 283.888 1.00 0.00 0

ATOM 1568 05* G B 3 9.240 159.655 283.711 1.00 0.00 0

ATOM 1569 C5* G B 3 10.339 159.396 282.851 1.00 0.00 c

ATOM 1570 C4* G B 3 10.984 158.081 283.201 1.00 0.00 c

ATOM 1571 04* G B 3 10.897 157.838 284.631 1.00 0.00 0

ATOM 1572 C3* G B 3 10.321 156.858 282.608 1.00 0.00 c

ATOM 1573 03* G B 3 10.662 156.676 281.245 1.00 0.00 0

ATOM 1574 C2* G B 3 10.870 155.755 283.504 1.00 0.00 c

ATOM 1575 02* G B 3 12.192 155.359 283.194 1.00 0.00 0

ATOM 1576 Cl* G B 3 10.799 156.439 284.870 1.00 0.00 c

ATOM 1577 N9 G B 3 9.508 156.176 285.495 1.00 0.00 N

ATOM 1578 C8 G B 3 8.441 157.036 285.590 1.00 0.00 c

ATOM 1579 N7 G B 3 7.397 156.494 286.157 1.00 0.00 N

ATOM 1580 C5 G B 3 7.804 155.202 286.466 1.00 0.00 c

ATOM 1581 C6 G B 3 7.092 154.137 287.079 1.00 0.00 c

ATOM 1582 06 G B 3 5.929 154.126 287.492 1.00 0.00 0

ATOM 1583 Nl G B 3 7.878 152.994 287.191 1.00 0.00 N

ATOM 1584 C2 G B 3 9.182 152.886 286.766 1.00 0.00 c

ATOM 1585 N2 G B 3 9.769 151.697 286.957 1.00 0.00 N

ATOM 1586 N3 G B 3 9.859 153.876 286.195 1.00 0.00 N

ATOM 1587 C4 G B 3 9.108 154.994 286.077 1.00 0.00 c

ATOM 1588 P G B 4 9.562 156.096 280.241 1.00 0.00 P

ATOM 1589 OlP G B 4 9.957 156.424 278.849 1.00 0.00 0

ATOM 1590 02P G B 4 8.264 156.580 280.768 1.00 0.00 0

ATOM 1591 05* G B 4 9.651 154.516 280.430 1.00 0.00 0

ATOM 1592 C5* G B 4 10.783 153.802 279.968 1.00 0.00 c

ATOM 1593 C4* G B 4 10.853 152.456 280.636 1.00 0.00 c

ATOM 1594 04* G B 4 10.699 152.595 282.072 1.00 0.00 0

ATOM 1595 C3* G B 4 9.735 151.510 280.276 1.00 0.00 c

ATOM 1596 03* G B 4 10.028 150.906 279.044 1.00 0.00 0

ATOM 1597 C2* G B 4 9.814 150.502 281.409 1.00 0.00 c

ATOM 1598 02* G B 4 10.880 149.597 281.267 1.00 0.00 0

ATOM 1599 Cl* G B 4 10.073 151.428 282.590 1.00 0.00 c

ATOM 1600 N9 G B 4 8.814 151.829 283.208 1.00 0.00 N

ATOM 1601 C8 G B 4 8.247 153.081 283.221 1.00 0.00 c

ATOM 1602 N7 G B 4 7.113 153.124 283.869 1.00 0.00 N

ATOM 1603 C5 G B 4 6.924 151.826 284.308 1.00 0.00 c

ATOM 1604 C6 G B 4 5.874 151.268 285.063 1.00 0.00 c

ATOM 1605 06 G B 4 4.869 151.840 285.530 1.00 0.00 0

- ATOM 1606- Nl G B 4 -^■6.-066 149.-903 -285.272 1.00 0.00 N

Appendix 1 — 32 of 372 σs o UZZUO.PPPUUPUPUPUZUZUUZZUZU^Q.PPPUUPUPUPUZUPZUPUU^Q.PPPUUPUPUPUZUPZUPUUD-PPPUUPUPUPUZUPZUPUUQ-

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8888888g8888gggggggggggg oooboooooooboσoooooooooooooboobooooooooooooooooooboooooooboboboooboooobo

88888888888g8gg888ggg8gggg8 rHH HrHHrHrHrHHHHrHiHrHrHrHrHrHH

^' ^^iΛintnLouiLoiniΛtninininininin LrtLnintnLniΛCOiOCD OCOCOCDCD ocoωiDlDlDiocOcoωω

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HririHHHHHHHHHHHHrlHHHHHHHHHrHHHHHHHrHHriHrlHHHHHHHHriHHHHHHririHHHHHHHHHriHHHrlHHHriHHHHHHHHHHrfHHHH

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σs o PPPUUPUPUPUZUZUU: :UZUQ-PPPUUPUPUPUZUZUUPZUZUZUQ-PPPUUOUPUPUZUPZUZUUQ-PPPUUPUPUPUZUPZUPUUQ-P

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888888888888888888888888888888888 ooooooooooooooooooooooooo ooooooooooooσoooooooo oooσooooooooooooσoooooooooooooooooooooo

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ATOM 1781 02P C B 13 -2.592 137.349 281.555 1.00 0.00 o

ATOM 1782 05* C B 13 -1.113 135.610 280.493 1.00 0.00 o

ATOM 1783 C5* c B 13 -1.071 136.360 279.302 1.00 0.00 c

ATOM 1784 C4* c B 13 -1.100 135.434 278.122 1.00 0.00 c

ATOM 1785 04* c B 13 -2.460 135.003 277.851 1.00 0.00 0

ATOM 1786 C3* c B 13 -0.673 136.114 276.843 1.00 0.00 c

ATOM 1787 03* c B 13 0.743 136.165 276.870 1.00 0.00 0

ATOM 1788 C2* c B 13 ^•1.306 135.217 275.782 1.00 0.00 c

ATOM 1789 02* c B 13 -0.582 134.046 275.497 1.00 0.00 0

ATOM 1790 Cl* c B 13 -2.624 134.816 276.457 1.00 0.00 c

ATOM 1791 Nl c B 13 -3.783 135.608 276.030 1.00 0.00 N

ATOM 1792 C2 c B 13 ^■4.313 ^■135.408 274.751 1.00 0.00 c

ATOM 1793 02 c B 13 ^■3.741 134.613 273.984 1.00 0.00 0

ATOM 1794 N3 c B 13 -5.415 136.105 274.369 1.00 0.00 N

ATOM 1795 C4 c B 13 -5.948 137.016 275.199 1.00 0.00 C

ATOM 1796 N4 c B 13 ^■7.009 137.705 274.780 1.00 0.00 N

ATOM 1797 C5 c B 13 ^■5.413 137.257 276.502 1.00 0.00 C

ATOM 1798 C6 c B 13 ^■4.347 136.526 276.876 1.00 0.00 C

ATOM 1799 P A B 14 1.527 137.037 275.783 1.00 0.00 P

ATOM 1800 OlP A B 14 2.952 137.131 276.194 1.00 0.00 O

ATOM 1801 02P A B 14 0.773 138.277 275.481 1.00 0.00 O

ATOM 1802 05* A B 14 1.475 136.066 274.535 1.00 0.00 0

ATOM 1803 C5* A B 14 1.074 136.536 273.282 1.00 0.00 c

ATOM 1804 C4* A B 14 1.180 135.441 272.266 1.00 0.00 c

ATOM 1805 04* A B 14 -0.111 134.779 272.201 1.00 0.00 0

ATOM 1806 C3* A B 14 1.405 135.996 270.865 1.00 0.00 c

ATOM 1807 03* A B 14 2.783 136.104 270.575 1.00 0.00 0

ATOM 1808 C2* A B 14 0.699 134.980 269.992 1.00 0.00 c

ATOM 1809 02* A B 14 1.445 133.792 269.804 1.00 0.00 0

ATOM 1810 Cl* A B 14 ^■0.533 134.692 270.839 1.00 0.00 c

ATOM 1811 N9 A B 14 ^■1.619 135.641 270.617 1.00 0.00 N

ATOM 1812 C8 A B 14 ^■2.185 136.541 271.498 1.00 0.00 C

ATOM 1813 N7 A B 14 -3.222 137.183 270.992 1.00 0.00 N

ATOM 1814 C5 A B 14 ^•3.327 136.688 269.701 1.00 0.00 C

ATOM 1815 C6 A B 14 ^•4.194 136.985 268.648 1.00 0.00 C

ATOM 1816 N6 A B 14 ^■5.212 137.869 268.729 1.00 0.00 N

ATOM 1817 Nl A B 14 ^■3.991 136.344 267.482 1.00 0.00 N

ATOM 1818 C2 A B 14 ^•2.986 135.472 267.392 1.00 0.00 c

ATOM 1819 N3 A B 14 ^•2.105 135.124 268.294 1.00 0.00 N

ATOM 1820 C4 A B 14 ^■2.331 135.766 269.446 1.00 0.00 C

ATOM 1821 P G B 15 3.414 137.542 270.293 1.00 0.00 P

ATOM 1822 OlP G B 15 4.866 137.370 270.059 1.00 0.00 O

ATOM 1823 02P G B 15 2.951 138.522 271.275 1.00 0.00 O

ATOM 1824 05* G B 15 2.718 138.019 268.942 1.00 0.00 O

ATOM 1825 C5* G B 15 2.672 137.190 267.809 1.00 0.00 C

ATOM 1826 C4* G B 15 1.572 137.660 266.873 1.00 0.00 C

ATOM 1827 04* G B 15 0.276 137.290 267.416 1.00 0.00 O

ATOM 1828 C3* G B 15 1.441 139.161 266.690 1.00 0.00 C

ATOM 1829 03* G B 15 2.394 139.664 265.764 1.00 0.00 0

ATOM 1830 C2* G B 15 0.025 139.269 266.134 1.00 0.00 c

ATOM 1831 02* G B 15 ^■0.121 138.832 264.814 1.00 0.00 0

ATOM 1832 Cl* G B 15 ^■0.698 138.264 267.028 1.00 0.00 c

ATOM 1833 N9 G B 15 ^•1.147 139.026 268.185 1.00 0.00 N

ATOM 1834 C8 G B 15 ^•0.565 139.123 269.431 1.00 0.00 c

ATOM 1835 N7 G B 15 ^■1.206 139.961 270.228 1.00 0.00 N

ATOM 1836 C5 G B 15 ^■2.270 140.423 269.470 1.00 0.00 C

ATOM 1837 C6 G B 15 ^■3.306 141.382 269.782 1.00 0.00 c

ATOM 1838 06 G B 15 ^•3.507 141.999 270.839 1.00 0.00 0

ATOM 1839 Nl G B 15 ^■4.158 141.580 268.706 1.00 0.00 N

ATOM 1840 C2 G B 15 ^•4.051 140.967 267.486 1.00 0.00 C

ATOM 1841 N2 G B 15 ^■4.977 141.320 266.596 1.00 0.00 N

ATOM 1842' N3 G B 15 ^■3.100 140.079 267.168 1.00 0.00 N

ATOM 1843 C4 G B 15 ^•2.254 139.855 268.205 1.00 0.00 C

HETATM 1844 P H2U B 16 3.099 141.088 266.029 1.00 0.00 P

HETATM 1845 OlP H2U B 16 1.996 142.038 266.340 1.00 0.00 O

HETATM 1846 02P H2U B 16 4.231 140.959 266.986 1.00 0.00 O

HETATM 1847 05* H2U B 16 3.642 141.483 264.573 1.00 0.00 O

HETATM 1848 C5* H2U B 16 2.705 141.645 263.492 1.00 0.00 c

HETATM 1849 C4* H2U B 16 3.364 141.379 262.152 1.00 0.00 c

HETATM 1850 04* H2U B 16 4.417 142.346 261.955 1.00 0.00 0

HETATM 1851 C3* H2U B 16 4.089 140.052 262.033 1.00 0.00 c

HETATM 1852 03* H2U B 16 4.147 139.603 260.655 1.00 0.00 0

HETATM 1853 Cl* H2U B 16 5.634 141.824 262.458 1.00 0.00 c

HETATM 1854 C2* H2U B 16 5.388 140.344 262.787 1.00 0.00 c

HETATM 1855 02* H2U B 16 6.479 139.503 262.482 1.00 0.00 0

HETATM 1856 Nl H2U B 16 6.020 142.645 263.615 1.00 0.00 N

HETATM 1857 C2 H2U B 16 5.832 144.016 263.500 1.00 0.00 C

HETATM 1858 02 H2U B 16 5.221 144.516 262.572 1.00 0.00 O

HETATM 1859 N3 H2U B 16 6.381 144.786 264.496 1.00 0.00 N

HETATM 1860 C4 H2U B 16 7.137 144.373 265.575 1.00 0.00 c

HETATM 1861 04 H2U B 16 7.535 145.213 266.386 1.00 0.00 0

HETATM 1862 C5 H2U B 16 7.551 142.926 265.537 1.00 0.00 c

HETATM 1863 C6 H2U B 16 6.560 142.031 264.844 1.00 0.00 c

HETATM 1864 P H2U B 17 5.393 139.987 259.690 1.00 0.00 P

HETATM 1865 OlP H2U B 17 6.617 140.338 260.437 1.00 0.00 0

HETATM 1866 02P H2U B 17 5.463 138.947 258.629 1.00 0.00 0

- - -ΉETATM^" 1867 03* H2U B^' 17 4.938141.336 -258:987 ^• 1.00 0.00 0

Appendix 1 — 35 of 372 HETATM 1868 C5* H2U B 17 5.850 142.427 258.861 1.00 0.00 C

HETATM 1869 C4* H2U B 17 5.292 143.461 257.908 1.00 0.00 C

HETATM 1870 04* H2U B 17 5.293 142.906 256.561 1.00 0.00 0

HETATM 1871 C3* H2U B 17 3.850 143.887 258.194 1.00 0.00 c

HETATM 1872 03* H2U B 17 3.772 145.301 258.053 1.00 0.00 0

HETATM 1873 Cl* H2U B 17 4.028 143.087 255.981 1.00 0.00 c

HETATM 1874 C2* H2U B 17 3.043 143. Ill 257.146 1.00 0.00 c

HETATM 1875 02* H2U B 17 1.817 143.685 256.700 1.00 0.00 0

HETATM 1876 Nl H2U B 17 3.800 142.017 255.004 1.00 0.00 N

HETATM 1877 C2 H2U B 17 3.938 142.375 253.679 1.00 0.00 c

HETATM 1878 02 H2U B 17 3.991 143.538 253.325 1.00 0.00 0

HETATM 1879 N3 H2U B 17 4.020 141.341 252.782 1.00 0.00 N

HETATM 1880 C4 H2U B 17 4.005 139.995 253.049 1.00 0.00 c

HETATM 1881 04 H2U B 17 4.003 139.194 252.105 1.00 0.00 0

HETATM 1882 C5 H2U B 17 4.152 139.645 254.521 1.00 0.00 c

HETATM 1883 C6 H2U B 17 3.483 140.637 255.413 1.00 0.00 c

ATOM 1884 P G B 18 3.794 146.217 259.359 1.00 0.00 P

ATOM 1885 OlP G B 18 4.070 147.627 259.059 1.00 0.00 0

ATOM 1886 02P G B 18 4.640 145.499 260.329 1.00 0.00 0

ATOM 1887 05* G B 18 2.299 146.088 259.865 1.00 0.00 0

ATOM 1888 C5* G B 18 1.457 147.169 259.790 1.00 0.00 c

ATOM 1889 C4* G B 18 0.100 146.753 259.294 1.00 0.00 c

ATOM 1890 04* G B 18 -0.544 148.040 259.291 1.00 0.00 0

ATOM 1891 C3* G B 18 0.046 146.284 257.828 1.00 0.00 c

ATOM 1892 03* G B 18 -1.260 145.845 257.413 1.00 0.00 0

ATOM 1893 C2* G B 18 0.252 147.601 257.117 1.00 0.00 c

ATOM 1894 02* G B 18 -0.253 147.579 255.787 1.00 0.00 0

ATOM 1895 Cl* G B 18 -0.662 148.485 257.962 1.00 0.00 c

ATOM 1896 N9 G B 18 -0.298 149.891 257.901 1.00 0.00 N

ATOM 1897 C8 G B 18 0.950 150.431 257.706 1.00 0.00 c

ATOM 1898 N7 G B 18 0.920 151.731 257.567 1.00 0.00 N

ATOM 1899 C5 G B 18 -0.418 152.049 257.714 1.00 0.00 c

ATOM 1900 C6 G B 18 -1.062 153.272 257.617 1.00 0.00 c

ATOM 1901 06 G B 18 -0.566 154.360 257.375 1.00 0.00 0

ATOM 1902 Nl G B 18 -2.443 153.151 257.816 1.00 0.00 N

ATOM 1903 C2 G B 18 -3.095 151.990 258.060 1.00 0.00 c

ATOM 1904 N2 G B 18 -4.422 152.076 258.236 1.00 0.00 N

ATOM 1905 N3 G B 18 . -2.492 150.813 258.131 1.00 0.00 N

ATOM 1906 C4 G B 18 -1.171 150.923 257.949 1.00 0.00 c

ATOM 1907 P G B 19 -1.672 144.282 257.470 1.00 0.00 P

ATOM 1908 OlP G B 19 -1.730 143.807 258.886 1.00 0.00 0

ATOM 1909 02P G B 19 -0.891 143.486 256.482 1.00 0.00 0

ATOM 1910 05* G B 19 -3.153 144.319 256.913 1.00 0.00 0

ATOM 1911 C5* G B 19 -4.217 144.773 257.764 1.00 0.00 c

ATOM 1912 C4* G B 19 -5.509 144.802 257.010 1.00 0.00 c

ATOM 1913 04* G B 19 -5.293 145.666 255.853 1.00 0.00 0

ATOM 1914 C3* G B 19 -5.950 143.451 256.441 1.00 0.00 c

ATOM 1915 03* G B 19 -7.360 143.434 256.214 1.00 0.00 0

ATOM 1916 C2* G B 19 -5.234 143.461 255.076 1.00 0.00 c

ATOM 1917 02* G B 19 -5.846 142.611 254.141 1.00 0.00 0

ATOM 1918 ci* G B 19 -5.417 144.917 254.647 1.00 0.00 c

ATOM 1919 N9 G B 19 -4.419 145.487 253.761 1.00 0.00 N

ATOM 1920 C8 G B 19 -3.113 145.087 253.595 1.00 0.00 c

ATOM 1921 N7 G B 19 -2.404 145.943 252.895 1.00 0.00 N

ATOM 1922 C5 G B 19 -3.312 146.941 252.536 1.00 0.00 c

ATOM 1923 C6 G B 19 -3.138 148.144 251.779 1.00 0.00 c

ATOM 1924 06 G B 19 -2.137 148.575 251.249 1.00 0.00 0

ATOM 1925 Nl G B 19 -4.311 148.868 251.678 1.00 0.00 N

ATOM 1926 C2 G B 19 -5.512 148.514 252.215 1.00 0.00 c

ATOM 1927 N2 G B 19 -6.535 149.384 251.973 1.00 0.00 N

ATOM 1928 N3 G B 19 -5.707 147.402 252.923 1.00 0.00 N

ATOM 1929 C4 G B 19 -4.566 146.663 253.038 1.00 0.00 c

ATOM 1930 P G B 20 -8.405 142.968 257.391 1.00 0.00 P

ATOM 1931 OlP G B 20 -9.741 143.488 257.024 1.00 0.00 0

ATOM 1932 02P G B 20 -7.826 143.366 258.675 1.00 0.00 0

ATOM 1933 05* G B 20 -8.428 141.379 257.310 1.00 0.00 0

ATOM 1934 C5* G B 20 -8.987 140.670 256.217 1.00 0.00 c

ATOM 1935 C4* G B 20 -9.319 139.248 256.636 1.00 0.00 c

ATOM 1936 04* G B 20 -8.122 138.406 256.589 1.00 0.00 0

ATOM 1937 C3* G B 20 -9.848 139.122 258.062 1.00 0.00 c

ATOM 1938 03* G B 20 -11.274 139.184 258.064 1.00 0.00 0

ATOM 1939 C2* G B 20 -9.365 137.753 258.495 1.00 0.00 c

ATOM 1940 02* G B 20 -10.154 136.682 258.061 1.00 0.00 0

ATOM 1941 Cl* G B 20 -8.029 137.647 257.772 1.00 0.00 c

ATOM 1942 N9 G B 20 -6.941 138.178 258.583 1.00 0.00 N

ATOM 1943 C8 G B 20 -6.123 139.232 258.285 1.00 0.00 c

ATOM 1944 N7 G B 20 -5.256 139.480 259.235 1.00 0.00 N

ATOM 1945 C5 G B 20 -5.520 138.521 260.195 1.00 0.00 c

ATOM 1946 C6 G B 20 -4.916 138.305 261.453 1.00 0.00 c

ATOM 1947 06 G B 20 -3.987 138.912 261.946 1.00 0.00 0

ATOM 1948 Nl G B 20 -5.521 137.258 262.147 1.00 0.00 N

ATOM 1949 C2 G B 20 -6.570 136.502 261.676 1.00 0.00 c

ATOM 1950 N2 G B 20 -7.042 135.522 262.505 1.00 0.00 N

ATOM 1951 N3 G B 20 -7.123 136.687 260.486 1.00 0.00 N

ATOM 1952 C4 G B 20 -6.555 137.712 259.812 1.00 0.00 c

ATOM 1953 P A B 21 -11.983 140.240 259.023 1.00 0.00 P

- ATOM 1954- OlP- A B ^■21 - ^■ -13.432 140.062- 258-.882 1.00 0.00 0

Appendix 1 — 36 of 372 σs o PPUUPUPUPUZUZUUZZUZUQ-pOPUUPUPUPUZUZUUPZUZZUQ-PPPUUPUPUPUZUZUUZZUZUα-PPPUUPUPUPUZUZUUPZUZ:

H U α.

888888888888888888888888888888888888^ o ooo oo oooooooooooooooooo oooooo ooooooooooooooooooooooσooooo0000000000000000000000°

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Lnt r^røo^_θrHrvj ^Lnιor.røc σ Hrsιm^ u3r^oocnorHrNjr^ o niΛLoiototot t toot totor^r^r^r_^i^^r_^ i^r^oooooo ocooooooooococ c σicn

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CN CN CO CO "=1- -vt- in in MD MD r~ r- oo oo

ATOM 2042 C4 G B 24 -7.468 129.221 275.533 1.00 0.00 c

ATOM 2043 P C B 25 -8.670 123.260 274.890 1.00 0.00 P

ATOM 2044 OlP C B 25 -8.453 121.798 275.112 1.00 0.00 0

ATOM 2045 02P C B 25 -9.594 123.701 273.839 1.00 0.00 0

ATOM 2046 05* C B 25 -9.139 123.931 276.253 1.00 0.00 0

ATOM 2047 C5* C B 25 -8.359 123.797 277.424 1.00 0.00 c

ATOM 2048 C4* c B 25 -8.859 124.727 278.503 1.00 0.00 c

ATOM 2049 04* c B 25 -8.559 126.112 278.159 1.00 0.00 0

ATOM 2050 C3* c B 25 -10.355 124.758 278.788 1.00 0.00 c

ATOM 2051 03* c B 25 -10.762 123.628 279.562 1.00 0.00 0

ATOM 2052 C2* c B 25 -10.446 126.053 279.589 1.00 0.00 c

ATOM 2053 02* c B 25 -9.888 125.913 280.880 1.00 0.00 0

ATOM 2054 Cl* c B 25 -9.514 126.962 278.778 1.00 0.00 c

ATOM 2055 Nl c B 25 -10.241 127.667 277.731 1.00 0.00 N

ATOM 2056 C2 c B 25 -10.938 128.809 278.073 1.00 0.00 c

ATOM 2057 02 c B 25 -10.892 129.196 279.244 1.00 0.00 0

ATOM 2058 N3 c B 25 -11.647 129.466 277.126 1.00 0.00 N

ATOM 2059 C4 c B 25 -11.673 129.010 275.875 1.00 0.00 c

ATOM 2060 N4 c B 25 -12.389 129.689 274.974 1.00 0.00 N

ATOM 2061 C5 c B 25 -10.961 127.837 275.490 1.00 0.00 c

ATOM 2062 C6 c B 25 -10.254 127.201 276.446 1.00 0.00 c

HETATM 2063 P M2G B 26 -11.242 123.296 278.237 1.00 0.00 P

HETATM 2064 OlP M2G B 26 -11.682 122.902 276.883 1.00 0.00 0

HETATM 2065 02P M2G B 26 -11.190 122.280 279.313 1.00 0.00 0

HETATM 2066 05* M2G B 26 -12.176 124.481 278.737 1.00 0.00 0

HETATM 2067 C5* M2G B 26 -12.314 124.755 280.124 1.00 0.00 c

HETATM 2068 C4* M2G B 26 -13.298 125.876 280.337 1.00 0.00 c

HETATM 2069 04* M2G B 26 -12.922 127.032 279.529 1.00 0.00 0

HETATM 2070 C3* M2G B 26 -14.708 125.580 279.872 1.00 0.00 c

HETATM 2071 03* M2G B 26 -15.404 124.831 280.853 1.00 0.00 0

HETATM 2072 C2* M2G B 26 -15.278 126.983 279.740 1.00 0.00 c

HETATM 2073 02* M2G B 26 -15.524 127.570 280.999 1.00 0.00 0

HETATM 2074 cl* M2G B 26 -14.100 127.697 279.080 1.00 0.00 c

HETATM 2075 N9 M2G B 26 -14.132 127.641 277.621 1.00 0.00 N

HETATM 2076 C8 M2G B 26 -13.398 126.814 276.798 1.00 0.00 c

HETATM 2077 N7 M2G B 26 -13.636 127.007 275.533 1.00 0.00 N

HETATM 2078 C5 M2G B 26 -14.577 128.028 275.523 1.00 0.00 c

HETATM 2079 C6 M2G B 26 -15.203 128.671 274.439 1.00 0.00 c

HETATM 2080 06 M2G B 26 -15.044 128.458 273.231 1.00 0.00 0

HETATM 2081 Nl M2G B 26 -16.096 129.647 274.866 1.00 0.00 N

HETATM 2082 C2 M2G B 26 -16.352 129.960 276.185 1.00 0.00 c

HETATM 2083 N2 M2G B 26 -17.276 130.898 276.412 1.00 0.00 N

HETATM 2084 N3 M2G B 26 -15.766 129.367 277.210 1.00 0.00 N

HETATM 2085 C4 M2G B 26 -14.896 128.416 276.806 1.00 0.00 c

HETATM 2086 CMl M2G B 26 -17.855 131.047 277.762 1.00 0.00 c

HETATM 2087 CM2 M2G B 26 -17.712 131.777 275.322 1.00 0.00 c

ATOM 2088 P C B 27 -16.305 123.587 280.397 1.00 0.00 P

ATOM 2089 OlP C B 27 -16.783 122.903 281.630 1.00 0.00 0

ATOM 2090 02P C B 27 -15.521 122.818 279.393 1.00 0.00 0

ATOM 2091 05* C B 27 -17.560 124.261 279.680 1.00 0.00 0

ATOM 2092 C5* C B 27 -18.410 125.139 280.396 1.00 0.00 c

ATOM 2093 C4* C B 27 -19.392 125.807 279.463 1.00 0.00 c

ATOM 2094 04* C B 27 -18.678 126.721 278.585 1.00 0.00 0

ATOM 2095 C3* C B 27 -20.149 124.907 278.496 1.00 0.00 c

ATOM 2096 03* C B 27 -21.277 124.280 279.104 1.00 0.00 0

ATOM 2097 C2* C B 27 -20.597 125.924 277.449 1.00 0.00 c

ATOM 2098 02* c B 27 -21.697 126.704 277.880 1.00 0.00 0

ATOM 2099 ci* c B 27 -19.349 126.802 277.333 1.00 0.00 c

ATOM 2100 Nl c B 27 -18.422 126.366 276.273 1.00 0.00 N

ATOM 2101 C2 c B 27 -18.719 126.684 274.938 1.00 0.00 c

ATOM 2102 02 c B 27 -19.768 127.288 274.681 1.00 0.00 0

ATOM 2103 N3 c B 27 -17.859 126.313 273.959 1.00 0.00 N

ATOM 2104 C4 c B 27 -16.754 125.641 274.266 1.00 0.00 c

ATOM 2105 N4 c B 27 -15.947 125.298 273.266 1.00 0.00 N

ATOM 2106 C5 c B 27 -16.431 125.289 275.616 1.00 0.00 c

ATOM 2107 C6 c B 27 -17.287 125.670 276.580 1.00 0.00 c

ATOM 2108 P c B 28 -21.739 122.811 278.621 1.00 0.00 P

ATOM 2109 OlP c B 28 -22.792 122.398 279.575 1.00 0.00 0

ATOM 2110 02P c B 28 -20.547 121.949 278.425 1.00 0.00 0

ATOM 2111 05* c B 28 -22.420 123.014 277.197 1.00 0.00 0

ATOM 2112 C5* c B 28 -23.690 123.630 277.092 1.00 0.00 c

ATOM 2113 C4* c B 28 -24.060 123.817 275.645 1.00 0.00 c

ATOM 2114 04* c B 28 -23.086 124.693 275.018 1.00 0.00 0

ATOM 2115 C3* c B 28 -24.008 122.580 274.772 1.00 0.00 c

ATOM 2116 03* c B 28 -25.179 121.782 274.909 1.00 0.00 0

ATOM 2117 C2* c B 28 -23.939 123.212 273.395 1.00 0.00 c

ATOM 2118 02* c B 28 -25.185 123.759 272.999 1.00 0.00 0

ATOM 2119 Cl* c B 28 -22.930 124.326 273.663 1.00 0.00 c

ATOM 2120 Nl c B 28 -21.538 123.902 273.468 1.00 0.00 N

ATOM 2121 C2 c B 28 -21.046 123.850 272.170 1.00 0.00 c

ATOM 2122 02 c B 28 -21.809 124.143 271.246 1.00 0.00 0

ATOM 2123 N3 c B 28 -19.758 123.479 271.956 1.00 0.00 N

ATOM 2124 C4 c B 28 -18.974 123.158 272.989 1.00 0.00 c

ATOM 2125 N4 c B 28 -17.693 122.790 272.726 1.00 0.00 N

ATOM 2126 C5 c B 28 -19.456 123.193 274.335 1.00 0.00 c

ATOM 2127 C6 c B 28 -20.734 123.569 274.525 1.00 0.00 c

ATOM - 2128 P - -A B -29 -25.-061- 120.188 274.771 -1.00 0-.00 - P

Appendix 1 — 38 of 372 σs o pppuupupupuzuzuuzzuzuo-pppuupupupuzuzuupzuzzuo.oppuupupupuzuzuuzzuzuzuzuuupzuupuuuppupo.pp

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ATOM 2216 P U B 33 -18.522 104.173 268.174 1.00 0.00 P

ATOM 2217 OlP U B 33 -17.892 102.848 267.960 1.00 0.00 0

ATOM 2218 02P U B 33 -19.975 104.358 267.900 1.00 0.00 0

ATOM 2219 05* U B 33 -18.260 104.626 269.677 1.00 0.00 0

ATOM 2220 C5* U B 33 -17.270 103.990 270.481 1.00 0.00 C

ATOM 2221 C4* U B 33 -17.689 104.028 271.934 1.00 0.00 c

ATOM 2222 04* U B 33 -17.833 105.416 272.337 1.00 0.00 0

ATOM 2223 C3* U B 33 -19.054 103.408 272.214 1.00 0.00 c

ATOM 2224 03* U B 33 -18.939 102.002 272.453 1.00 0.00 0

ATOM 2225 C2* U B 33 -19.514 104.149 273.468 1.00 0.00 c

ATOM 2226 02* U B 33 -19.042 103.564 274.661 1.00 0.00 0

ATOM 2227 Cl* U B 33 -18.892 105.533 273.270 1.00 0.00 c

ATOM 2228 Nl U B 33 -19.875 106.490 272.757 1.00 0.00 N

ATOM 2229 C2 U B 33 -20.516 107.268 273.684 1.00 0.00 c

ATOM 2230 02 U B 33 -20.245 107.217 274.867 1.00 0.00 0

ATOM 2231 N3 U B 33 -21.485 108.106 273.180 1.00 0.00 N

ATOM 2232 C4 U B 33 -21.860 108.242 271.858 1.00 0.00 c

ATOM 2233 04 U B 33 -22.771 109.026 271.560 1.00 0.00 0

ATOM 2234 C5 U B 33 -21.124 107.412 270.945 1.00 0.00 c

ATOM 2235 C6 U B 33 -20.173 106.589 271.415 1.00 0.00 c

HETATM 2236 P OMG B 34 -19.475 100.906 271.952 1.00 0.00 P

HETATM 2237 OlP OMG B 34 -18.938 100.675 270.579 1.00 0.00 0

HETATM 2238 02P OMG B 34 -19.646 99.750 272.870 1.00 0.00 0

HETATM 2239 05* OMG B 34 -20.871 101.674 271.852 1.00 0.00 0

HETATM 2240 C5* OMG B 34 -22.080 100.985 271.550 1.00 0.00 c

HETATM 2241 C4* OMG B 34 -22.947 100.912 272.780 1.00 0.00 c

HETATM 2242 04* OMG B 34 -22.280 100.051 273.726 1.00 0.00 0

HETATM 2243 C3* OMG B 34 -23.113 102.223 273.530 1.00 0.00 c

HETATM 2244 03* OMG B 34 -24.193 103.010 273.010 1.00 0.00 0

HETATM 2245 C2* OMG B 34 -23.376 101.765 274.968 1.00 0.00 c

HETATM 2246 02* OMG B 34 -24.769 101.559 275.309 1.00 0.00 0

HETATM 2247 CM2 OMG B 34 -25.145 101.391 276.698 1.00 0.00 c

HETATM 2248 Cl* OMG B 34 -22.622 100.438 275.039 1.00 0.00 c

HETATM 2249 N9 OMG B 34 -21.401 100.471 275.834 1.00 0.00 N

HETATM 2250 C8 OMG B 34 -20.148 100.056 275.445 1.00 0.00 c

HETATM 2251 N7 OMG B 34 -19.252 100.157 276.391 1.00 0.00 N

HETATM 2252 C5 OMG B 34 -19.953 100.681 277.471 1.00 0.00 c

HETATM 2253 C6 OMG B 34 -19.513 100.991 278.794 1.00 0.00 c

HETATM 2254 06 OMG B 34 -18.371 100.868 279.289 1.00 0.00 0

HETATM 2255 Nl OMG B 34 -20.563 101.494 279.574 1.00 0.00 N

HETATM 2256 C2 OMG B 34 -21.867 101.676 279.140 1.00 0.00 c

HETATM 2257 N2 OMG B 34 -22.732 102.182 280.042 1.00 0.00 N

HETATM 2258 N3 OMG B 34 -22.285 101.385 277.913 1.00 0.00 N

HETATM 2259 C4 OMG B 34 -21.283 100.895 277.138 1.00 0.00 c

ATOM 2260 P A B 35 -23.865 104.821 272.891 1.00 0.00 P

ATOM 2261 OlP A B 35 -25.205 105.204 272.371 1.00 0.00 0

ATOM 2262 02P A B 35 -22.800 104.379 271.954 1.00 0.00 0

ATOM 2263 05* A B 35 -23.278 106.039 273.732 1.00 0.00 0

ATOM 2264 C5* A B 35 -22.403 105.788 274.823 1.00 0.00 c

ATOM 2265 C4* A B 35 -23.035 106.169 276.142 1.00 0.00 c

ATOM 2266 04* A B 35 -22.945 105.008 277.020 1.00 0.00 0

ATOM 2267 C3* A B 35 -22.310 107.300 276.878 1.00 0.00 c

ATOM 2268 03* A B 35 -23.004 108.535 276.687 1.00 0.00 0

ATOM 2269 C2* A B 35 -22.371 106.851 278.337 1.00 0.00 c

ATOM 2270 02* A B 35 -23.609 107.152 278.963 1.00 0.00 0

ATOM 2271 Cl* A B 35 -22.216 105.345 278.176 1.00 0.00 c

ATOM 2272 N9 A B 35 -20.838 104.921 277.964 1.00 0.00 N

ATOM 2273 C8 A B 35 -20.252 104.483 276.803 1.00 0.00 c

ATOM 2274 N7 A B 35 -18.986 104.171 276.939 1.00 0.00 N

ATOM 2275 C5 A B 35 -18.722 104.421 278.276 1.00 0.00 c

ATOM 2276 C6 A B 35 -17.549 104.296 279.052 1.00 0.00 c

ATOM 2277 N6 A B 35 -16.378 103.873 278.575 1.00 0.00 N

ATOM 2278 Nl A B 35 -17.622 104.636 280.364 1.00 0.00 N

ATOM 2279 C2 A B 35 -18.800 105.069 280.844 1.00 0.00 c

ATOM 2280 N3 A B 35 -19.967 105.232 280.211 1.00 0.00 N

ATOM 2281 C4 A B 35 -19.855 104.885 278.919 1.00 0.00 c

ATOM 2282 P A B 36 -23.699 109.978 276.762 1.00 0.00 P

ATOM 2283 OlP A B 36 -25.106 110.365 277.112 1.00 0.00 0

ATOM 2284 02P A B 36 -23.053 110.560 275.568 1.00 0.00 0

ATOM 2285 05* A B 36 -22.784 110.265 278.021 1.00 0.00 0

ATOM 2286 C5* A B 36 -21.517 110.870 277.862 1.00 0.00 c

ATOM 2287 C4* A B 36 -20.802 110.880 279.182 1.00 0.00 c

ATOM 2288 04* A B 36 -20.563 109.507 279.615 1.00 0.00 0

ATOM 2289 C3* A B 36 -19.404 111.474 279.156 1.00 0.00 c

ATOM 2290 03* A B 36 -19.428 112.897 279.181 1.00 0.00 0

ATOM 2291 C2* A B 36 -18.805 110.864 280.414 1.00 0.00 c

ATOM 2292 02* A B 36 -19.296 111.449 281.612 1.00 0.00 0

ATOM 2293 Cl* A B 36 -19.310 109.427 280.283 1.00 0.00 c

ATOM 2294 N9 A B 36 -18.407 108.638 279.454 1.00 0.00 N

ATOM 2295 C8 A B 36 -18.588 108.217 278.163 1.00 0.00 c

ATOM 2296 N7 A B 36 -17.567 107.552 277.678 1.00 0.00 N

ATOM 2297 C5 A B 36 -16.658 107.529 278.724 1.00 0.00 c

ATOM 2298 C6 A B 36 -15.362 106.992 278.844 1.00 0.00 c

ATOM 2299 N6 A B 36 -14.734 106.337 277.861 1.00 0.00 N

ATOM 2300 Nl A B 36 -14.722 107.160 280.023 1.00 0.00 N

ATOM 2301 C2 A B 36 -15.349 107.826 281.004 1.00 0.00 c

ATOM- -2302 N3 A-B 36 -16.559 108-.375 281.-009 1.00 - ^■ 0.00 N

Appendix 1 — 40 of 372 ATOM 2303 C4 A B 36 -17.167 108.188 279.828 1.00 0.00 c

HETATM 2304 Nl YG B 37 -12.181 108.343 275.840 1.00 0.00 N

HETATM 2305 N2 YG B 37 -10.272 108.439 277.090 1.00 0.00 N

HETATM 2306 C2 YG B 37 -11.605 108.782 276.987 1.00 0.00 c

HETATM 2307 N3 YG B 37 -12.250 109.490 277.949 1.00 0.00 N

HETATM 2308 C3 YG B 37 -11.566 109.960 279.205 1.00 0.00 c

HETATM 2309 C4 YG B 37 -13.572 109.717 277.622 1.00 0.00 c

HETATM 2310 C5 YG B 37 -14.249 109.314 276.480 1.00 0.00 c

HETATM 2311 C6 YG B 37 -13.540 108.559 275.477 1.00 0.00 c

HETATM 2312 06 YG B 37 -13.970 108.103 274.406 1.00 0.00 0

HETATM 2313 N7 YG B 37 -15.571 109.745 276.513 1.00 0.00 N

HETATM 2314 C8 YG B 37 -15.678 110.392 277.646 1.00 0.00 c

HETATM 2315 N9 YG B 37 -14.504 110.421 278.367 1.00 0.00 N

HETATM 2316 CIO YG B 37 -8.643 107.143 275.552 1.00 0.00 c

HETATM 2317 Cll YG B 37 -9.977 107.741 275.929 1.00 0.00 c

HETATM 2318 C12 YG B 37 -11.146 107.696 275.188 1.00 0.00 c

HETATM 2319 C13 YG B 37 -11.262 106.995 273.852 1.00 0.00 c

HETATM 2320 C14 YG B 37 -11.155 105.492 273.995 1.00 0.00 c

HETATM 2321 C15 YG B 37 -10.064 104.808 273.155 1.00 0.00 c

HETATM 2322 C16 YG B 37 -10.475 103.381272.775 1.00 0.00 c

HETATM 2323 017 YG B 37 -11.620 103.144 272.386 1.00 0.00 0

HETATM 2324 018 YG B 37 -9.547 102.404 272.912 1.00 0.00 0

HETATM 2325 C19 YG B 37 -8.967 101.714 271.773 1.00 0.00 c

HETATM 2326 N20 YG B 37 -8.784 104.819 273.864 1.00 0.00 N

HETATM 2327 C21 YG B 37 -7.635 105.216 273.313 1.00 0.00 c

HETATM 2328 022 YG B 37 -7.591 105.702 272.178 1.00 0.00 0

HETATM 2329 023 YG B 37 -6.494 105.088 274.033 1.00 0.00 0

HETATM 2330 C24 YG B 37 -5.223 105.634 273.603 1.00 0.00 c

HETATM 2331 Cl* YG B 37 -14.289 111.083 279.654, 1.00 0.00 c

HETATM 2332 C2* YG B 37 -13.359 112.301 279.573 1.00 0.00 c

HETATM 2333 02* YG B 37 -12.504 112.351 280.699 1.00 0.00 0

HETATM 2334 C3* YG B 37 -14.358 113.449 279.535 1.00 0.00 c

HETATM 2335 03* YG B 37 -13.779 114.649 280.023 1.00 0.00 0

HETATM 2336 C4* YG B 37 -15.430 112.952 280.481 1.00 0.00 c

HETATM 2337 04* YG B 37 -15.542 111.550 280.129 1.00 0.00 0

HETATM 2338 C5* YG B 37 -16.769 113.617 280.325 1.00 0.00 c

HETATM 2339 05* YG B 37 -16.967 113.998 278.971 1.00 0.00 0

HETATM 2340 P YG B 37 -18.375 113.767 278.267 1.00 0.00 P

HETATM 2341 OlP YG B 37 -18.151 112.907 277.071 1.00 0.00 0

HETATM 2342 02P YG B 37 -19.051 115.085 278.114 1.00 0.00 0

ATOM 2343 P A B 38 -12.918 115.572 279.032 1.00 0.00 P

ATOM 2344 OlP A B 38 -12.108 116.497 279.863 1.00 0.00 0

ATOM 2345 02P A B 38 -13.861 116.110 278.020 1.00 0.00 0

ATOM 2346 05* A B 38 -11.910 114.573 278.316 1.00 0.00 0

ATOM 2347 C5* A B 38 -10.613 114.375 278.843 1.00 0.00 c

ATOM 2348 C4* A B 38 -9.822 113.498 277.922 1.00 0.00 c

ATOM 2349 04* A B 38 -10.573 112.288 277.660 1.00 0.00 0

ATOM 2350 C3* A B 38 -9.621 114.027 276.517 1.00 0.00 c

ATOM 2351 03* A B 38 -8.656 115.064 276.461 1.00 0.00 0

ATOM 2352 C2* A B 38 -9.198 112.757 275.792 1.00 0.00 c

ATOM 2353 02* A B 38 -7.875 112.325 276.050 1.00 0.00 0

ATOM 2354 ci* A B 38 -10.189 111.766 276.393 1.00 0.00 c

ATOM 2355 N9 A B 38 -11.372 111.674 275.550 1.00 0.00 N

ATOM 2356 C8 A B 38 -12.638 112.132 275.798 1.00 0.00 c

ATOM 2357 N7 A B 38 -13.484 111.900 274.822 1.00 0.00 N

ATOM 2358 C5 A B 38 -12.720 111.241 273.865 1.00 0.00 c

ATOM 2359 C6 A B 38 -13.028 110.724 272.581 1.00 0.00 c

ATOM 2360 N6 A B 38 -14.242 110.787 272.017 1.00 0.00 N

ATOM 2361 Nl A B 38 -12.028 110.135 271.888 1.00 0.00 N

ATOM 2362 C2 A B 38 -10.807 110.069 272.452 1.00 0.00 c

ATOM 2363 N3 A B 38 -10.397 110.516 273.641 1.00 0.00 N

ATOM 2364 C4 A B 38 -11.415 111.097 274.303 1.00 0.00 c

HETATM 2365 Nl PSU B 39 -12.634 114.294 272.547 1.00 0.00 N

HETATM 2366 C2 PSU B 39 -13.593 114.060 271.596 1.00 0.00 c

HETATM 2367 N3 PSU B 39 -13.123 113.467 270.459 1.00 0.00 N

HETATM 2368 C4 PSU B 39 -11.813 113.108 270.215 1.00 0.00 c

HETATM 2369 C5 PSU B 39 -10.895 113.405 271.284 1.00 0.00 c

HETATM 2370 C6 PSU B 39 -11.353 113.983 272.395 1.00 0.00 c

HETATM 2371 02 PSU B 39 -14.761 114.355 271.746 1.00 0.00 0

HETATM 2372 04 PSU B 39 -11.527 112.579 269.143 1.00 0.00 0

HETATM 2373 Cl* PSU B 39 -9.407 113.277 271.006 1.00 0.00 c

HETATM 2374 C2* PSU B 39 -8.873 114.308 270.010 1.00 0.00 c

HETATM 2375 02* PSU B 39 -7.890 113.723 269.179 1.00 0.00 0

HETATM 2376 C3* PSU B 39 -8.282 115.357 270.944 1.00 0.00 c

HETATM 2377 C4* PSU B 39 -7.713 114.501 272.063 1.00 0.00 c

HETATM 2378 03* PSU B 39 -7.244 116.075 270.289 1.00 0.00 0

HETATM 2379 04* PSU B 39 -8.701 113.454 272.225 1.00 0.00 0

HETATM 2380 C5* PSU B 39 -7.509 115.201 273.388 1.00 0.00 c

HETATM 2381 05* PSU B 39 -8.768 115.514 273.984 1.00 0.00 0

HETATM 2382 P PSU B 39 -8.834 116.255 275.390 1.00 0.00 P

HETATM 2383 OlP PSU B 39 -10.195 116.830 275.555 1.00 0.00 0

HETATM 2384 02P PSU B 39 -7.642 117.131 275.493 1.00 0.00 0

HETATM 2385 P 5MC B 40 -7.570 117.488 269.596 1.00 0.00 P

HETATM 2386 OlP 5MC B 40 -8.395 118.279 270.560 1.00 0.00 0

HETATM 2387 02P 5MC B 40 -6.301 118.055 269.068 1.00 0.00 0

HETATM 2388 05* 5MC B 40 -8.484 117.125 268.341 1.00 0.00 0

HETATM 2389 ^•C5* -5MC B 40 -7.907 116-.86 267.069 1.00 0.00 c

Appendix 1 — 41 of 372 HETATM 2390 C4* 5MC B 40 -8.942 116.285 266.141 1.00 0.00 c

HETATM 2391 04* 5MC B 40 -9.775 115.332 266.860 1.00 0.00 0

HETATM 2392 C3* 5MC B 40 -9.953 117.288 265.635 1.00 0.00 c

HETATM 2393 03* 5MC B 40 -9.432 118.027 264.546 1.00 0.00 0

HETATM 2394 C2* 5MC B 40 -11.085 116.378 265.188 1.00 0.00 c

HETATM 2395 02* 5MC B 40 -10.880 115.770 263.929 1.00 0.00 0

HETATM 2396 Cl* 5MC B 40 -11.085 115.345 266.311 1.00 0.00 c

HETATM 2397 Nl 5MC B 40 -12.040 115.735 267.357 1.00 0.00 N

HETATM 2398 C2 5MC B 40 -13.399 115.732 267.044 1.00 0.00 c

HETATM 2399 02 5MC B 40 -13.746 115.447 265.891 1.00 0.00 0

HETATM 2400 N3 5MC B 40 -14.299 116.052 267.995 1.00 0.00 N

HETATM 2401 C4 5MC B 40 -13.886 116.386 269.209 1.00 0.00 c

HETATM 2402 N4 5MC B 40 -14.817 116.674 270.125 1.00 0.00 N

HETATM 2403 C5 5MC B 40 -12.510 116.433 269.548 1.00 0.00 c

HETATM 2404 C6 5MC B 40 -11.625 116.090 268.606 1.00 0.00 c

HETATM 2405 CM5 5MC B 40 -12.114 116.976 270.881 1.00 0.00 c

ATOM 2406 P U B 41 -9.773 119.586 264.423 1.00 0.00 P

ATOM 2407 OIP u B 41 -8.597 120.232 263.807 1.00 0.00 0

ATOM 2408 02P u B 41 -10.256 120.037 265.746 1.00 0.00 0

ATOM 2409 05* u B 41 -11.009 119.660 263.429 1.00 0.00 0

ATOM 2410 C5* u B 41 -12.039 118.713 263.540 1.00 0.00 c

ATOM 2411 C4* u B 41 -13.281 119.177 262.841 1.00 0.00 c

ATOM 2412 04* u B 41 -14.323 118.328 263.373 1.00 0.00 0

ATOM 2413 C3* u B 41 -13.772 120.602 263.092 1.00 0.00 c

ATOM 2414 03* u B 41 -13.387 121.494 262.052 1.00 0.00 0

ATOM 2415 C2* u B 41 -15.281 120.404 263.091 1.00 0.00 c

ATOM 2416 02* u B 41 -15.831 120.138 261.815 1.00 0.00 0

ATOM 2417 Cl* u B 41 -15.366 119.116 263.883 1.00 0.00 c

ATOM 2418 Nl u B 41 -15.126 119.318 265.314 1.00 0.00 N

ATOM 2419 C2 u B 41 -16.229 119.594 266.061 1.00 0.00 c

ATOM 2420 02 u B 41 -17.350 119.659 265.563 1.00 0.00 0

ATOM 2421 N3 u B 41 -15.990 119.799 267.396 1.00 0.00 N

ATOM 2422 C4 u B 41 -14.772 119.755 268.035 1.00 0.00 c

ATOM 2423 04 u B 41 -14.719 119.961 269.249 1.00 0.00 0

ATOM 2424 C5 u B 41 -13.655 119.452 267.180 1.00 0.00 c

ATOM , 2425 C6 u B 41 -13.873 119.243 265.880 1.00 0.00 c

ATOM 2426 P G B 42 -13.192 123.061 262.381 1.00 0.00 P

ATOM 2427 OlP G B 42 -12.759 123.738 261.156 1.00 0.00 0

ATOM 2428 02P G B 42 -12.340 123.123 263.605 1.00 0.00 0

ATOM 2429 05* G B 42 -14.661 123.588 262.693 1.00 0.00 0

ATOM 2430 C5* G B 42 -15.707 123.455 261.747 1.00 0.00 c

ATOM 2431 C4* G B 42 -17.050 123.619 262.435 1.00 0.00 c

ATOM 2432 04* G B 42 -17.169 122.631 263.505 1.00 0.00 0

ATOM 2433 C3* G B 42 -17.290 124.933 263.177 1.00 0.00 c

ATOM 2434 03* G B 42 -17.728 125.979 262.311 1.00 0.00 0

ATOM 2435 C2* G B 42 -18.441 124.549 264.095 1.00 0.00 c

ATOM 2436 02* G B 42 -19.645 124.499 263.383 1.00 0.00 0

ATOM 2437 Cl* G B 42 -18.041 123.135 264.509 1.00 0.00 c

ATOM 2438 N9 G B 42 -17.366 123.126 265.806 1.00 0.00 N

ATOM 2439 C8 G B 42 -16.036 122.898 266.087 1.00 0.00 c

ATOM 2440 N7 G B 42 -15.761 122.958 267.369 1.00 0.00 N

ATOM 2441 C5 G B 42 -16.987 123.242 267.965 1.00 0.00 c

ATOM 2442 C6 G B 42 -17.337 123.398 269.327 1.00 0.00 c

ATOM 2443 06 G B 42 -16.618 123.320 270.323 1.00 0.00 0

ATOM 2444 Nl G B 42 -18.688 123.673 269.472 1.00 0.00 N

ATOM 2445 C2 G B 42 -19.594 123.778 268.443 1.00 0.00 c

ATOM 2446 N2 G B 42 -20.876 124.049 268.783 1.00 0.00 N

ATOM 2447 N3 G B 42 -19.285 123.630 267.182 1.00 0.00 N

ATOM 2448 C4 G B 42 -17.979 123.362 267.013 1.00 0.00 c

ATOM 2449 P G B 43 -17.499 127.519 262.738 1.00 0.00 P

ATOM 2450 OIP G B 43 -17.698 128.389 261.551 1.00 0.00 0

ATOM 2451 02P G B 43 -16.219 127.553 263.463 1.00 0.00 0

ATOM 2452 05* G B 43 -18.693 127.823 263.748 1.00 0.00 0

ATOM 2453 C5* G B 43 -20.038 127.564 263.370 1.00 0.00 c

ATOM 2454 C4* G B 43 -20.943 127.660 264.562 1.00 0.00 c

ATOM 2455 04* G B 43 -20.617 126.624 265.525 1.00 0.00 0

ATOM 2456 C3* G B 43 -20.768 128.945 265.334 1.00 0.00 c

ATOM 2457 03* G B 43 -21.550 129.937 264.707 1.00 0.00 0

ATOM 2458 C2* G B 43 -21.301 128.559 266.708 1.00 0.00 c

ATOM 2459 02* G B 43 -22.709 128.552 266.735 1.00 0.00 0

ATOM 2460 Cl* G B 43 -20.797 127.123 266.835 1.00 0.00 c

ATOM 2461 N9 G B 43 -19.537 126.976 267.555 1.00 0.00 N

ATOM 2462 C8 G B 43 -18.292 126.796 267.019 1.00 0.00 c

ATOM 2463 N7 G B 43 -17.355 126.656 267.922 1.00 0.00 N

ATOM 2464 C5 G B 43 -18.024 126.763 269.126 1.00 0.00 c

ATOM 2465 C6 G B 43 -17.539 126.707 270.448 1.00 0.00 c

ATOM 2466 06 G B 43 -16.367 126.516 270.841 1.00 0.00 0

ATOM 2467 Nl G B 43 -18.567 126.897 271.377 1.00 0.00 N

ATOM 2468 C2 G B 43 -19.884 127.107 271.066 1.00 0.00 c

ATOM 2469 N2 G B 43 -20.721 127.294 272.096 1.00 0.00 N

ATOM 2470 N3 G B 43 -20.351 127.143 269.834 1.00 0.00 N

ATOM 2471 C4 G B 43 -19.373 126.969 268.918 1.00 0.00 c

ATOM 2472 P A B 44 -21.103 131.470 264.797 1.00 0.00 P

ATOM 2473 OlP A B 44 -21.943 132.184 263.795 1.00 0.00 0

ATOM 2474 02P A B 44 -19.625 131.549 264.719 1.00 0.00 0

ATOM 2475 05* A B 44 -21.558 131.882 266.266 1.00 0.00 0

ATOM -2476 C5* A- B- -44 -22.938 132.036- 266.560 1.00 0.00 c

Appendix 1 —42 of 372 ATOM 2477 C4* A B 44 -23.175 131.851 268.035 1.00 0.00 c

ATOM 2478 04* A B 44 -22.426 130.701 268.475 1.00 0.00 0

ATOM 2479 C3* A B 44 -22.633 132.965 268.900 1.00 0.00 c

ATOM 2480 03* A B 44 -23.558 134.040 268.972 1.00 0.00 0

ATOM 2481 C2* A B 44 -22.480 132.275 270.239 1.00 0.00 c

ATOM 2482 02* A B 44 -23.721 132.157 270.899 1.00 0.00 0

ATOM 2483 Cl* A B 44 -21.986 130.899 269.802 1.00 0.00 c

ATOM 2484 N9 A B 44 -20.537 130.760 269.802 1.00 0.00 N

ATOM 2485 C8 A B 44 -19.702 130.869 268.728 1.00 0.00 c

ATOM 2486 N7 A B 44 -18.439 130.649 269.017 1.00 0.00 N

ATOM 2487 C5 A B 44 -18.445 130.394 270.378 1.00 0.00 c

ATOM 2488 C6 A B 44 -17.418 130.086 271.301 1.00 0.00 c

ATOM 2489 N6 A B 44 -16.113 129.962 270.981 1.00 0.00 N

ATOM 2490 Nl A B 44 -17.779 129.898 272.592 1.00 0.00 N

ATOM 2491 C2 A B 44 -19.075 129.997 272.918 1.00 0.00 c

ATOM 2492 N3 A B 44 -20.115 130.269 272.148 1.00 0.00 N

ATOM 2493 C4 A B 44 -19.732 130.465 270.877 1.00 0.00 c

ATOM 2494 P G B 45 -21.868 135.763 268.378 1.00 0.00 P

ATOM 2495 OlP G B 45 -22.848 136.859 268.491 1.00 0.00 0

ATOM 2496 02P G B 45 -21.045 135.630 267.148 1.00 0.00 0

ATOM 2497 05* G B 45 -20.942 135.807 269.671 1.00 0.00 0

ATOM 2498 C5* G B 45 -21.524 135.904 270.966 1.00 0.00 c

ATOM 2499 C4* G B 45 -20.453 135.877 272.012 1.00 0.00 c

ATOM 2500 04* G B 45 -19.840 134.564 272.006 1.00 0.00 0

ATOM 2501 C3* G B 45 -19.305 136.824 271.722 1.00 0.00 c

ATOM 2502 03* G B 45 -19.606 138.079 272.302 1.00 0.00 0

ATOM 2503 C2* G B 45 -18.153 136.165 272.464 1.00 0.00 c

ATOM 2504 02* G B 45 -18.211 136.457 273.833 1.00 0.00 0

ATOM 2505 Cl* G B 45 -18.449 134.676 272.264 1.00 0.00 c

ATOM 2506 N9 G B 45 -17.733 134.067 271.145 1.00 0.00 N

ATOM 2507 C8 G B 45 -18.166 133.993 269.841 1.00 0.00 c

ATOM 2508 N7 G B 45 -17.315 133.404 269.047 1.00 0.00 N

ATOM 2509 C5 G B 45 -16.250 133.062 269.876 1.00 0.00 c

ATOM 2510 C6 G B 45 -15.005 132.433 269.565 1.00 0.00 c

ATOM 2511 06 G B 45 -14.580 132.033 268.450 1.00 0.00 0

ATOM 2512 Nl G B 45 -14.215 132.304 270.693 1.00 0.00 N

ATOM 2513 C2 G B 45 -14.569 132.731 271.957 1.00 0.00 c

ATOM 2514 N2 G B 45 -13.657 132.525 272.922 1.00 0.00 N

ATOM 2515 N3 G B 45 -15.721 133.321 272.253 1.00 0.00 N

ATOM 2516 C4 G B 45 -16.498 133.456 271.177 1.00 0.00 c

HETATM 2517 P 7MG B 46 -19.521 139.400 271.405 1.00 0.00 P

HETATM 2518 OlP 7MG B 46 -19.857 139.060 270.002 1.00 0.00 0

HETATM 2519 02P 7MG B 46 -20.273 140.479 272.097 1.00 0.00 0

HETATM 2520 05* 7MG B 46 -17.979 139.773 271.476 1.00 0.00 0

HETATM 2521 C5* 7MG B 46 -17.343 139.897 272.740 1.00 0.00 c

HETATM 2522 C4* 7MG B 46 -16.288 140.980 272.697 1.00 0.00 c

HETATM 2523 04* 7MG B 46 -15.123 140.460 271.990 1.00 0.00 0

HETATM 2524 C3* 7MG B 46 -16.680 142.262 271.968 1.00 0.00 c

HETATM 2525 03* 7MG B 46 -16,049 143.384 272.595 1.00 0.00 0

HETATM 2526 C2* 7MG B 46 -16.113 142.013 270.572 1.00 0.00 c

HETATM 2527 02* 7MG B 46 -15.890 143.174 269.789 1.00 0.00 0

HETATM 2528 cl* 7MG B 46 -14.800 141.319 270.915 1.00 0.00 c

HETATM 2529 N9 7MG B 46 -14.268 140.500 269.834 1.00 0.00 N

HETATM 2530 C8 7MG B 46 -14.830 140.308 268.513 1.00 0.00 c

HETATM 2531 N7 7MG B 46 -13.940 139.466 267.791 1.00 0.00 N

HETATM 2532 C5 7MG B 46 -12.904 139.144 268.651 1.00 0.00 c

HETATM 2533 C6 7MG B 46 -11.776 138.362 268.430 1.00 0.00 c

HETATM 2534 06 7MG B 46 -11.466 137.799 267.405 1.00 0.00 0

HETATM 2535 Nl 7MG B 46 -10.975 138.267 269.554 1.00 0.00 N

HETATM 2536 C2 7MG B 46 -11.237 138.883 270.759 1.00 0.00 c

HETATM 2537 N2 7MG B 46 -10.341 138.660 271.751 1.00 0.00 N

HETATM 2538 N3 7MG B 46 -12.292 139.652 270.980 1.00 0.00 N

HETATM 2539 C4 7MG B 46 -13.085 139.739 269.902 1.00 0.00 c

HETATM 2540 CM7 7MG B 46 -14.249 139.108 266.372 1.00 0.00 c

ATOM 2541 P U B 47 -16.888 144.300 273.649 1.00 0.00 P

ATOM 2542 OlP u B 47 -16.366 144.064 275.008 1.00 0.00 0

ATOM 2543 02P u B 47 -18.339 144.090 273.365 1.00 0.00 0

ATOM 2544 05* ' u B 47 -16.527 145.787 273.205 1.00 0.00 0

ATOM 2545 C5* u B 47 -16.515 146.145 271.815 1.00 0.00 c

ATOM 2546 C4* u B 47 -15.652 147.373 271.595 1.00 0.00 c

ATOM 2547 04* u B 47 -16.239 148.542 272.244 1.00 0.00 0

ATOM 2548 C3* u B 47 -14.239 147.275 272.161 1.00 0.00 c

ATOM 2549 03* u B 47 -13.417 148.038 271.316 1.00 0.00 0

ATOM 2550 C2* u B 47 -14.379 147.932 273.526 1.00 0.00 c

ATOM 2551 02* u B 47 -13.182 148.437 274.091 1.00 0.00 0

ATOM 2552 ci* u B 47 -15.324 149.071 273.185 1.00 0.00 c

ATOM 2553 Nl u B 47 -16.058 149.485 274.375 1.00 0.00 N

ATOM 2554 C2 u B 47 -16.049 150.816 274.670 1.00 0.00 c

ATOM 2555 02 u B 47 -15.490 151.639 273.965 1.00 0.00 0

ATOM 2556 N3 u B 47 -16.707 151.150 275.822 1.00 0.00 N

ATOM 2557 C4 u B 47 -17.363 150.290 276.687 1.00 0.00 c

ATOM 2558 04 u B 47 -17.884 150.741 277.709 1.00 0.00 0

ATOM 2559 C5 u B 47 -17.334 148.920 276.292 1.00 0.00 c

ATOM 2560 C6 u B 47 -16.701 148.574 275.175 1.00 0.00 c

ATOM 2561 P c B 48 -12.778 147.340 270.029 1.00 0.00 P

ATOM 2562 oip c B 48 -12.330 148.413 269.120 1.00 0.00 0

ATOM- 2563- ■02P c B 48- - -13.7-59 146.325 269.563 1.00 0.00 0

Appendix 1 — 43 of 372 ATOM 2564 05* C B 48 -11.532 146.553 270.634 1.00 0.00 0

ATOM 2565 CS* c B 48 -10.466 147.263 271.185 1.00 0.00 c

ATOM 2566 C4* c B 48 -9.371 146.317 271.581 1.00 0.00 c

ATOM 2567 04* c B 48 -9.309 145.195 270.650 1.00 0.00 0

ATOM 2568 C3* c B 48 -8.000 146.961 271.570 1.00 0.00 c

ATOM 2569 03* c B 48 -7.332 146.483 272.732 1.00 0.00 0

ATOM 2570 C2* c B 48 -7.406 146.446 270.249 1.00 0.00 c

ATOM 2571 02* c B 48 -6.003 146.349 270.206 1.00 0.00 0

ATOM 2572 Cl* c B 48 -7.981 145.037 270.183 1.00 0.00 c

ATOM 2573 Nl c B 48 -8.044 144.509 268.808 1.00 0.00 N

ATOM 2574 C2 c B 48 -7.104 143.587 268.381 1.00 0.00 c

ATOM 2575 02 c B 48 -6.231 143.230 269.171 1.00 0.00 0

ATOM 2576 N3 c B 48 -7.171 143.120 267.102 1.00 0.00 N

ATOM 2577 C4 c B 48 -8.133 143.574 266.282 1.00 0.00 c

ATOM 2578 N4 c B 48 -8.175 143.145 264.998 1.00 0.00 N

ATOM 2579 C5 c B 48 -9.096 144.503 266.718 1.00 0.00 c

ATOM 2580 C6 c B 48 -9.008 144.937 267.964 1.00 0.00 c

HETATM 2581 P 5MC B 49 -6.387 147.453 273.578 1.00 0.00 P

HETATM 2582 OlP 5MC B 49 -5.603 146.546 274.457 1.00 0.00 0

HETATM 2583 02P 5MC B 49 -5.685 148.452 272.730 1.00 0.00 0

HETATM 2584 05* 5MC B 49 -7.387 148.329 274.488 1.00 0.00 0

HETATM 2585 C5* 5MC B 49 -8.401 147.728 275.278 1.00 0.00 c

HETATM 2586 C4* 5MC B 49 -9.048 148.792 276.153 1.00 0.00 c

HETATM 2587 04* 5MC B 49 -8.107 149.173 277.194 1.00 0.00 0

HETATM 2588 C3* 5MC B 49 -9.248 150.089 275.388 1.00 0.00 c

HETATM 2589 03* 5MC B 49 -10.450 150.041 274.665 1.00 0.00 0

HETATM 2590 C2* 5MC B 49 -9.288 151.099 276.506 1.00 0.00 c

HETATM 2591 02* 5MC B 49 -10.532 151.002 277.171 1.00 0.00 0

HETATM 2592 Cl* 5MC B 49 -8.152 150.589 277.386 1.00 0.00 c

HETATM 2593 Nl 5MC B 49 -6.827 151.179 277.048 1.00 0.00 N

HETATM 2594 C2 5MC B 49 -6.601 152.557 277.329 1.00 0.00 c

HETATM 2595 02 5MC B 49 -7.502 153.232 277.897 1.00 0.00 0

HETATM 2596 N3 5MC B 49 -5.419 153.125 276.979 1.00 0.00 N

HETATM 2597 C4 5MC B 49 -4.459 152.389 276.402 1.00 0.00 c

HETATM 2598 N4 5MC B 49 -3.304 153.005 276.095 1.00 0.00 N

HETATM 2599 C5 5MC B 49 -4.639 150.998 276.119 1.00 0.00 c

HETATM 2600 C6 5MC B 49 -5.834 150.430 276.454 1.00 0.00 c

HETATM 2601 CM5 5MC B 49 -3.511 150.246 275.475 1.00 0.00 c

ATOM 2602 P u B 50 -10.601 150.917 273.318 1.00 0.00 P

ATOM 2603 OlP u B 50 -11.810 150.432 272.650 1.00 0.00 0

ATOM 2604 02P u B 50 -9.272 150.981 272.590 1.00 0.00 0

ATOM 2605 05* u B 50 -10.857 152.417 273.779 1.00 0.00 0

ATOM 2606 C5* u B 50 -11.831 152.742 274.769 1.00 0.00 c

ATOM 2607 C4* u B 50 -11.814 154.234 275.057 1.00 0.00 c

ATOM 2608 04* u B 50 -10.715 154.550 275.957 1.00 0.00 0

ATOM 2609 C3* u B 50 -11.570 155.171 273.878 1.00 0.00 c

ATOM 2610 03* u B 50 -12.765 155.462 273.181 1.00 0.00 0

ATOM 2611 C2* u B 50 -11.133 156.424 274.608 1.00 0.00 c

ATOM 2612 02* u B 50 -12.240 156.994 275.273 1.00 0.00 0

ATOM 2613 Cl* u B 50 -10.196 155.821 275.642 1.00 0.00 c

ATOM 2614 Nl u B 50 -8.841 155.645 275.119 1.00 0.00 N

ATOM 2615 C2 u B 50 -8.046 156.775 275.049 1.00 0.00 c

ATOM 2616 02 u B 50 -8.462 157.900 275.322 1.00 0.00 0

ATOM 2617 N3 u B 50 -6.748 156.555 274.660 1.00 0.00 N

ATOM 2618 C4 u B 50 -6.184 155.360 274.326 1.00 0.00 c

ATOM 2619 04 u B 50 -4.995 155.332 273.987 1.00 0.00 0

ATOM 2620 C5 u B 50 -7.089 154.231 274.375 1.00 0.00 c

ATOM 2621 C6 u B 50 -8.358 154.415 274.751 1.00 0.00 c

ATOM 2622 P G B 51 -12.712 155.766 271.603 1.00 0.00 P

ATOM 2623 OlP G B 51 -14.095 155.596 271.161 1.00 0.00 0

ATOM 2624 02P G B 51 -11.637 154.975 270.944 1.00 0.00 0

ATOM 2625 05* G B 51 -12.242 157.273 271.541 1.00 0.00 0

ATOM 2626 C5* G B 51 -12.762 158.236 272.443 1.00 0.00 c

ATOM 2627 C4* G B 51 -12.046 159.556 272.252 1.00 0.00 c

ATOM 2628 04* G B 51 -10.859 159.601 273.092 1.00 0.00 0

ATOM 2629 C3* G B 51 -11.552 159.840 270.839 1.00 0.00 c

ATOM 2630 03* G B 51 -12.559 160.465 270.043 1.00 0.00 0

ATOM 2631 C2* G B 51 -10.401 160.793 271.097 1.00 0.00 c

ATOM 2632 02* G B 51 -10.857 162.060 271.407 1.00 0.00 0

ATOM 2633 Cl* G B 51 -9.803 160.225 272.386 1.00 0.00 c

ATOM 2634 N9 G B 51 -8.779 159.240 272.064 1.00 0.00 N

ATOM 2635 C8 G B 51 -8.937 157.891 271.866 1.00 0.00 c

ATOM 2636 N7 G B 51 -7.825 157.292 271.506 1.00 0.00 N

ATOM 2637 C5 G B 51 -6.878 158.313 271.480 1.00 0.00 c

ATOM 2638 C6 G B 51 -5.511 158.279 271.153 1.00 0.00 c

ATOM 2639 06 G B 51 -4.815 157.295 270.819 1.00 0.00 0

ATOM 2640 Nl G B 51 -4.932 159.538 271.247 1.00 0.00 N

ATOM 2641 C2 G B 51 -5.589 160.681271.611 1.00 0.00 c

ATOM 2642 N2 G B 51 -4.858 161.802 271.641 1.00 0.00 N

ATOM 2643 N3 G B 51 -6.868 160.725 271.930 1.00 0.00 N

ATOM 2644 C4 G B 51 -7.446 159.516 271.842 1.00 0.00 c

ATOM 2645 P U B 52 -12.531 160.316 268.421 1.00 0.00 P

ATOM 2646 oip U B 52 -13.784 160.898 267.898 1.00 0.00 0

ATOM 2647 02P U B 52 -12.182 158.928 268.041 1.00 0.00 0

ATOM 2648 05* U B 52 -11.322 161.244 268.014 1.00 0.00 0

ATOM 2649 C5* U B 52 -11.378 162.628 268.279 1.00 0.00 c

ATOM ~ ^"2650 C4* U B^' 52 ^• ---10:020 -163.235~268-.100 ^• l.-oo 0\00 c

Appendix 1 — 44 of 372 ATOM 2651 04* U B 52 -9.116 162.655 269.056 1.00 0.00 0

ATOM 2652 C3* U B 52 -9.345 162.894 266.788 1.00 0.00 c

ATOM 2653 03* U B 52 -9.827 163.728 265.741 1.00 0.00 0

ATOM 2654 C2* u B 52 -7.918 163.265 267.124 1.00 0.00 c

ATOM 2655 02* u B 52 -7.757 164.668 267.132 1.00 0.00 0

ATOM 2656 Cl* u B 52 -7.792 162.679 268.532 1.00 0.00 c

ATOM 2657 Nl u B 52 -7.287 161.296 268.422 1.00 0.00 N

ATOM 2658 C2 u B 52 -5.954 161.135 268.185 1.00 0.00 c

ATOM 2659 02 u B 52 -5.201 162.059 268.107 1.00 0.00 0

ATOM 2660 N3 u B 52 -5.532 159.846 268.025 1.00 0.00 N

ATOM 2661 C4 u B 52 -6.308 158.725 268.054 1.00 0.00 c

ATOM 2662 04 u B 52 -5.796 157.625 267.835 1.00 0.00 0

ATOM 2663 C5 u B 52 -7.696 158.973 268.316 1.00 0.00 c

ATOM 2664 C6 u B 52 -8.117 160.219 268.500 1.00 0.00 c

ATOM 2665 P G B 53 -9.648 163.270 264.205 1.00 0.00 P

ATOM 2666 OlP G B 53 -10.305 164.306 263.374 1.00 0.00 0

ATOM 2667 02P G B 53 -10.072 161.861 264.098 1.00 0.00 0

ATOM 2668 05* G B 53 -8.084 163.293 263.937 1.00 0.00 0

ATOM 2669 C5* G B 53 -7.327 164.481 264.084 1.00 0.00 c

ATOM 2670 C4* G B 53 -5.861 164.161 263.931 1.00 0.00 c

ATOM 2671 04* G B 53 -5.496 163.219 264.974 1.00 0.00 0

ATOM 2672 C3* G B 53 -5.429 163.421 262.661 1.00 0.00 c

ATOM 2673 03* G B 53 -5.237 164.320 261.563 1.00 0.00 0

ATOM 2674 C2* G B 53 -4.094 162.817 263.094 1.00 0.00 c

ATOM 2675 02* G B 53 -3.002 163.704 263.047 1.00 0.00 0

ATOM 2676 Cl* G B 53 -4.361 162.469 264.558 1.00 0.00 c

ATOM 2677 N9 G B 53 -4.690 161.054 264.660 1.00 0.00 N

ATOM 2678 C8 G B 53 -5.913 160.504 264.934 1.00 0.00 c

ATOM 2679 N7 G B 53 -5.897 159.193 264.947 1.00 0.00 N

ATOM 2680 C5 G B 53 -4.583 158.869 264.672 1.00 0.00 c

ATOM 2681 C6 G B 53 -3.968 157.597 264.525 1.00 0.00 c

ATOM 2682 06 G B 53 -4.478 156.473 264.663 1.00 0.00 0

ATOM 2683 Nl G B 53 -2.629 157.717 264.186 1.00 0.00 N

ATOM 2684 C2 G B 53 -1.951 158.917 264.011 1.00 0.00 c

ATOM 2685 N2 G B 53 -0.640 158.810 263.700 1.00 0.00 N

ATOM 2686 N3 G B 53 -2.516 160.115 264.145 1.00 0.00 N

ATOM 2687 C4 G B 53 -3.827 160.011 264.476 1.00 0.00 c

HETATM 2688 Nl 5MU B 54 -2.543 159.148 260.570 1.00 0.00 N

HETATM 2689 C2 5MU B 54 -2.321 157.805 260.684 1.00 0.00 c

HETATM 2690 N3 5MU B 54 -3.441 157.042 260.954 1.00 0.00 N

HETATM 2691 C4 5MU B 54 -4.741 157.490 261.120 1.00 0.00 c

HETATM 2692 C5 5MU B 54 -4.897 158.924 260.968 1.00 0.00 c

HETATM 2693 C5M 5MU B 54 -6.272 159.508 261.077 1.00 0.00 c

HETATM 2694 C6 5MU B 54 -3.811 159.680 260.715 1.00 0.00 c

HETATM 2695 02 5MU B 54 -1.202 157.322 260.557 1.00 0.00 0

HETATM 2696 04 5MU B 54 -5.653 156.665 261.338 1.00 0.00 0

HETATM 2697 Cl* 5MU B 54 -1.361 159.977 260.267 1.00 0.00 c

HETATM 2698 C2* 5MU B 54 -1.073 160.084 258.759 1.00 0.00 c

HETATM 2699 02* 5MU B 54 0.314 160.230 258.512 1.00 0.00 0

HETATM 2700 C3* 5MU B 54 -1.860 161.340 258.405 1.00 0.00 c

HETATM 2701 C4* 5MU B 54 -1.543 162.224 259.599 1.00 0.00 c

HETATM 2702 03* 5MU B 54 -1.457 161.941 257.171 1.00 0.00 0

HETATM 2703 04* 5MU B 54 -1.621 161.294 260.721 1.00 0.00 0

HETATM 2704 C5* 5MU B 54 -2.520 163.343 259.851 1.00 0.00 c

HETATM 2705 05* 5MU B 54 -3.809 162.813 260.039 1.00 0.00 0

HETATM 2706 P 5MU B 54 -5.086 163.753 260.033 1.00 0.00 P

HETATM 2707 OlP 5MU B 54 -6.271 162.936 259.654 1.00 0.00 0

HETATM 2708 02P 5MU B 54 -4.739 164.967 259.250 1.00 0.00 0

HETATM 2709 Nl PSU B 55 -5.802 158.580 257.650 1.00 0.00 N

HETATM 2710 C2 PSU B 55 -6.691 157.648 258.121 1.00 0.00 c

HETATM 2711 N3 PSU B 55 -6.252 156.346 258.028 1.00 0.00 N

HETATM 2712 C4 PSU B 55 -5.013 155.949 257.509 1.00 0.00 c

HETATM 2713 C5 PSU B 55 -4.181 157.006 257.039 1.00 0.00 c

HETATM 2714 C6 PSU B 55 -4.610 158.271 257.128 1.00 0.00 c

HETATM 2715 02 PSU B 55 -7.778 157.945 258.570 1.00 0.00 0

HETATM 2716 04 PSU B 55 -4.712 154.769 257.512 1.00 0.00 0

HETATM 2717 Cl* PSU B 55 -2.960 156.611 256.238 1.00 0.00 c

HETATM 2718 C2* PSU B 55 -3.211 156.452 254.735 1.00 0.00 c

HETATM 2719 02* PSU B 55 -2.368 155.404 254.276 1.00 0.00 0

HETATM 2720 C3* PSU B 55 -2.829 157.847 254.233 1.00 0.00 c

HETATM 2721 C4* PSU B 55 -1.602 158.137 255.079 1.00 0.00 c

HETATM 2722 03* PSU B 55 -2.495 157.919 252.851 1.00 0.00 0

HETATM 2723 04* PSU B 55 -1.987 157.618 256.389 1.00 0.00 0

HETATM 2724 C5* PSU B 55 -1.279 159.609 255.212 1.00 0.00 c

HETATM 2725 05* PSU B 55 -2.475 160.349 255.471 1.00 0.00 0

HETATM 2726 P PSU B 55 -2.448 161.896 255.891 1.00 0.00 P

HETATM 2727 oip PSU B 55 -3.831 162.248 256.336 1.00 0.00 0

HETATM 2728 02P PSU B 55 -1.804 162.710 254.824 1.00 0.00 0

ATOM 2729 P c B 56 -3.530 158.542 251.790 1.00 0.00 P

ATOM 2730 OlP c B 56 -2.763 158.567 250.506 1.00 0.00 0

ATOM 2731 02P c B 56 -4.199 159.782 252.286 1.00 0.00 0

ATOM 2732 05* c B 56 -4.698 157.472 251.655 1.00 0.00 0

ATOM 2733 C5* c B 56 -5.900 157.826 251.008 1.00 0.00 c

ATOM 2734 C4* c B 56 -6.807 156.637 250.892 1.00 0.00 c

ATOM 2735 04* c B 56 -6.244 155.709 249.938 1.00 0.00 0

ATOM 2736 C3* c B 56 -6.967 155.822 252.169 1.00 0.00 c

ATOM 2737 03* c B 56 -8.002 156.411252.941 1.00 0.00 0

Appendix 1 — 45 of 372 ATOM 2738 C2* C B 56 7.397 154.477 251.614 1.00 0.00

ATOM 2739 02* C B 56 8.789 154.390 251.290 1.00 0.00

ATOM 2740 Cl* C B 56 6.527 154.381 250.356 1.00 0.00

ATOM 2741 Nl C B 56 5.247 153.719 250.642 1.00 0.00

ATOM 2742 C2 C B 56 5.229 152.338 250.738 1.00 0.00

ATOM 2743 02 C B 56 6.271151.730 250.637 1.00 0.00

ATOM 2744 N3 C B 56 4.078 151.702 250.946 1.00 0.00

ATOM 2745 C4 C B 56 2.951152.386 251.081 1.00 0.00

ATOM 2746 N4 c B 56 1.839 151.679 251.270 1.00 0.00

ATOM 2747 C5 c B 56 2.923 153.812 251.020 1.00 0.00

ATOM 2748 C6 c B 56 4.096 154.438 250.798 1.00 0.00

ATOM 2749 P G B 57 7.811 156.593 254.534 1.00 0.00

ATOM 2750 OlP G B 57 9.080 157.234 254.993 1.00 0.00

ATOM 2751 02P G B 57 6.505 157.196 254.869 1.00 0.00

ATOM 2752 05* G B 57 7.768 155.097 255.079 1.00 0.00

ATOM 2753 C5* G B 57 8.912 154.278 254.981 1.00 0.00

ATOM 2754 C4* G B 57 8.572 152.826 255.269 1.00 0.00

ATOM 2755 04* G B 57 7.633 152.286 254.288 1.00 0.00

ATOM 2756 C3* G B 57 7.906 152.551 256.607 1.00 0.00

ATOM 2757 03* G B 57 8.911 152.493 257.597 1.00 0.00

ATOM 2758 C2* G B 57 7.330 151.169 256.376 1.00 0.00

ATOM 2759 02* G B 57 8.361 150.200 256.442 1.00 0.00

ATOM 2760 Cl* G B 57 6.840 151.292 254.923 1.00 0.00

ATOM 2761 N9 G B 57 5.452 151.716 254.824 1.00 0.00

ATOM 2762 C8 G B 57 4.972 152.983 254.551 1.00 0.00

ATOM 2763 N7 G B 57 -3.661 153.018 254.457 1.00 0.00

ATOM 2764 C5 G B 57 -3.264 151.700 254.701 1.00 0.00

ATOM 2765 C6 G B 57 -1.944 151.091 254.713 1.00 0.00

ATOM 2766 06 - G B 57 0.838 151.630 254.531 1.00 0.00

ATOM 2767 Nl G B 57 2.015 149.730 254.994 1.00 0.00

ATOM 2768 C2 G B 57 3.186 149.047 255.259 1.00 0.00

ATOM 2769 N2 G B 57 3.078 147.757 255.581 1.00 0.00

ATOM 2770 N3 G B 57 4.402 149.596 255.230 1.00 0.00

ATOM 2771 C4 G B 57 4.360 150.899 254.948 1.00 0.00

HETATM 2772 P IMA B 58 8.580 153.031 259.050 1.00 0.00

HETATM 2773 OlP IMA B 58 7.872 154.315 259.026 1.00 0.00

HETATM 2774 02P IMA B 58 9.820 152.889 259.829 1.00 0.00

HETATM 2775 05* IMA B 58 7.474 152.023 259.621 1.00 0.00

HETATM 2776 C5* IMA B 58 7.750 150.653 259.771 1.00 0.00

HETATM 2777 C4* IMA B 58 6.931 150.061260.918 1.00 0.00

HETATM 2778 04* IMA B 58 5.520 150.401260.764 1.00 0.00

HETATM 2779 C3* IMA B 58 7.282 150.495 262.350 1.00 0.00

HETATM 2780 03* IMA B 58 6.843 149.463 263.242 1.00 0.00

HETATM 2781 C2* IMA B 58 6.345 151.680 262.497 1.00 0.00

HETATM 2782 02* IMA B 58 6.070 152.093 263.809 1.00 0.00

HETATM 2783 Cl* IMA B 58 5.071 151.083 261.909 1.00 0.00

HETATM 2784 N9 IMA B 58 4.047 152.070 261.548 1.00 0.00

HETATM 2785 C8 IMA B 58 4.233 153.406 261.351 1.00 0.00

HETATM 2786 N7 IMA B 58 3.127 154.063 261.128 1.00 0.00

HETATM 2787 C5 IMA B 58 2.137 153.088 261.150 1.00 0.00

HETATM 2788 C6 IMA B 58 0.701153.289 260.937 1.00 0.00

HETATM 2789 N6 IMA B 58 0.146 154.639 260.712 1.00 0.00

HETATM 2790 Nl IMA B 58 0.048 152.052 261.019 1.00 0.00

HETATM 2791 CMl IMA B 58 1.497 152.257 260.818 1.00 0.00

HETATM 2792 C2 IMA B 58 0.649 150.913 261.264 1.00 0.00

HETATM 2793 N3 IMA B 58 1.986 150.705 261.474 1.00 0.00

HETATM 2794 C4 IMA B 58 2.693 151.861 261.397 1.00 0.00

ATOM 2795 P U B 59 7.751 148.122 263.494 1.00 0.00

ATOM 2796 OIP U B 59 7.589 147.061 262.480 1.00 0.00

ATOM 2797 02P u B 59 9.112 148.575 263.881 1.00 0.00

ATOM 2798 05* u B 59 7.118 147.534 264.833 1.00 0.00

ATOM 2799 C5* u B 59 7.328 148.189 266.096 1.00 0.00

ATOM 2800 C4* u B 59 6.236 147.783 267.067 1.00 0.00

ATOM 2801 04* u B 59 6.121 146.325 267.020 1.00 0.00

ATOM 2802 C3* u B 59 4.842 148.291 266.674 1.00 0.00

ATOM 2803 03* u B 59 4.606 149.641 267.183 1.00 0.00

ATOM 2804 C2* u B 59 3.916 147.232 267.291 1.00 0.00

ATOM 2805 02* u B 59 3.599 147.536 268.634 1.00 0.00

ATOM 2806 Cl* u B 59 4.777 145.949 267.233 1.00 0.00

ATOM 2807 Nl u B 59 4.367 144.966 266.195 1.00 0.00

ATOM 2808 C2 u B 59 3.172 144.323 266.407 1.00 0.00

ATOM 2809 02 u B 59 2.512 144.494 267.421 1.00 0.00

ATOM 2810 N3 u B 59 2.772 143.453 265.410 1.00 0.00

ATOM 2811 C4 u B 59 3.450 143.155 264.248 1.00 0.00

ATOM 2812 04 u B 59 2.958 142.332 263.465 1.00 0.00

ATOM 2813 C5 u B 59 4.709 143.853 264.089 1.00 0.00

ATOM 2814 C6 u B 59 5.117 144.709 265.056 1.00 0.00

ATOM 2815 P c B 60 3.632 150.659 266.369 1.00 0.00

ATOM 2816 OlP c B 60 3.455 151.893 267.150 1.00 0.00

ATOM 2817 02P c B 60 4.126 150.736 264.958 1.00 0.00

ATOM 2818 05* c B 60 2.259 149.865 266.215 1.00 0.00

ATOM 2819 C5* c B 60 1.379 149.633 267.326 1.00 0.00

ATOM 2820 C4* c B 60 0.140 148.877 266.845 1.00 0.00

ATOM 2821 04* c B 60 0.585 147.677 266.130 1.00 0.00

ATOM 2822 C3* c B 60 0.704 149.643 265.844 1.00 0.00

ATOM 2823 03* c B 60 2.065 149.250 265.950 1.00 0.00

ATOM -2824" C2* ^'C B' -60 0.138 -149.171 "264.526^' 1.00 ^"0\00

Appendix 1 — 46 of 372 ATOM 2825 02* c B 60 1.022 149.315 263.452 1.00 0.00 o

ATOM 2826 Cl* c B 60 ^■0.049 147.687 264.827 1.00 0.00 c

ATOM 2827 Nl c B 60 ^•1.014 147.065 263.914 1.00 0.00 N

ATOM 2828 C2 c B 60 ^•0.656 145.868 263.277 1.00 0.00 C

ATOM 2829 02 c B 60 0.468 145.351 263. 531 1.00 0.00 0

ATOM 2830 N3 c B 60 ^•1. 515 145.310 262.404 1.00 0.00 N

ATOM 2831 C4 c B 60 ^•2.695 145.899 262.136 1.00 0.00 C

ATOM 2832 N4 c B 60 ^■3.472 145.331 261.225 1.00 0.00 N

ATOM 2833 C5 c B 60 ^■3.102 147.098 262.780 1.00 0.00 C

ATOM 2834 C6 c B 60 ^■2.233 147.648 263.662 1.00 0.00 C

ATOM 2835 P c B 61 3.041 150.110 266.867 1.00 0.00 P

ATOM 2836 OlP c B 61 4.298 149. 349 266.866 1.00 0.00 0

ATOM 2837 02P c B 61 2.376 150.463 268.141 1.00 0.00 0

ATOM 2838 05* c B 61 3.207 151.499 266.093 1.00 0.00 0

ATOM 2839 C5* c B 61 4.138 151.630 265 .016 1.00 0.00 c

ATOM 2840 C4* c B 61 4.086 153.039 264.445 1.00 0.00 c

ATOM 2841 04* c B 61 2.982 153.134 263.509 1.00 0.00 0

ATOM 2842 C3* c B 61 3.798 154.130 265.459 1.00 0.00 c

ATOM 2843 03* c B 61 5.006 154.517 266.132 1.00 0.00 0

ATOM 2844 C2* c B 61 3.232 155.228 264.571 1.00 0.00 c

ATOM 2845 02* c B 61 4.259 155.874 263.851 1.00 0.00 0

ATOM 2846 Cl* c B 61 2.400 154.427 263.571 1.00 0.00 c

ATOM 2847 Nl c B 61 0.967 154.273 263.900 1.00 0.00 N

ATOM 2848 C2 c B 61 0.132 155.377 263.812 1.00 0.00 c

ATOM 2849 02 c B 61 0.616 156.467 263.486 1.00 0.00 0

ATOM 2850 N3 c B 61 ^■1.185 155.237 264.091 1.00 0.00 N

ATOM 2851 C4 c B 61 ^•1.659 154.043 264.465 1.00 0.00 C

ATOM 2852 N4 c B 61 ^•2.953 153.936 264.741 1.00 0.00 N

ATOM 2853 C5 c B 61 ^•0.822 152.903 264. 571 1.00 0.00 C

ATOM 2854 C6 c B 61 0.473 153.062 264.278 1.00 0.00 C

ATOM 2855 P A B 62 4.930 155.222 267. 582 1.00 0.00 P

ATOM 2856 OIP A B 62 6.289 155.390 268.106 1.00 0.00 0

ATOM 2857 02P A B 62 3.927 154.488 268.401 1.00 0.00 0

ATOM 2858 05* A B 62 4.318 156.664 267.270 1.00 0.00 0

ATOM 2859 C5* A B 62 5 .095 157.665 266.635 1.00 0.00 C

ATOM 2860 C4* A B 62 4. 337 158.964 266.620 1.00 0.00 c

ATOM 2861 04* A B 62 3.115 158.810 265.830 1.00 0.00 0

ATOM 2862 C3* A B 62 3.806 159.383 267.975 1.00 0.00 c

ATOM 2863 03* A B 62 4.844 160.028 268.667 1.00 0.00 0

ATOM 2864 C2* A B 62 2.691 160. 335 267.568 1.00 0.00 c

ATOM 2865 02* A B 62 3.173 161. 520 266.977 1.00 0.00 0

ATOM 2866 Cl* A B 62 2.064 159. 551 266.433 1.00 0.00 c

ATOM 2867 N9 A B 62 1.013 158.618 266.827 1.00 0.00 N

ATOM 2868 C8 A B 62 1.088 157.253 266.902 1.00 0.00 c

ATOM 2869 N7 A B 62 ^■0.062 156.669 267.147 1.00 0.00 N

ATOM 2870 C5 A B 62 ^■0.951 157.726 267.279 1.00 0.00 c

ATOM 2871 C6 A B 62 ^■2. 336 157.773 267.491 1.00 0.00 c

ATOM 2872 N6 A B 62 ^•3.111 156.683 267.659 1.00 0.00 N

ATOM 2873 Nl A B 62 ^•2.918 158.992 267.525 1.00 0.00 N

ATOM 2874 C2 A B 62 ^•2.148 160.080 267.361 1.00 0.00 C

ATOM 2875 N3 A B 62 ^•0.843 160.163 267.153 1.00 0.00 N

ATOM 2876 C4 A B 62 ^•0.295 158.936 267.116 1.00 0.00 C

ATOM 2877 P C B 63 4.816 160.114 270.275 1.00 0.00 P

ATOM 2878 OlP C B 63 6.071 160.817 270. 564 1.00 0.00 0

ATOM 2879 02P c B 63 4.550 158.803 270.899 1.00 0.00 0

ATOM 2880 05* c B 63 3. 598 161.067 270.610 1.00 0.00 0

ATOM 2881 C5* c B 63 3.775 162.469 270.541 1.00 0.00 C

ATOM 2882 C4* c B 63 2.472 163.165 270.787 1.00 0.00 C

ATOM 2883 04* c B 63 1.481 162.598 269.885 1.00 0.00 0

ATOM 2884 C3* c B 63 1.862 162.940 272.157 1.00 0.00 c

ATOM 2885 03* c B 63 2.423 163.803 273.151 1.00 0.00 0

ATOM 2886 C2* c B 63 0.412 163.283 271.872 1.00 0.00 c

ATOM 2887 02* c B 63 0.214 164.684 271.718 1.00 0.00 0

ATOM 2888 ci* c B 63 0.211 162.596 270. 520 1.00 0.00 c

ATOM 2889 Nl c B 63 •0.291 161.204 270.600 1.00 0.00 N

ATOM 2890 C2 c B 63 ^■1.654 160.996 270.727 1.00 0.00 c

ATOM 2891 02 c B 63 •2.399 161.999 270.784 1.00 0.00 0

ATOM 2892 N3 c B 63 ^•2.136 159.710 270.798 1.00 0.00 N

ATOM 2893 C4 c B 63 ^•1.272 158.680 270.751 1.00 0.00 C

ATOM 2894 N4 c B 63 ^•1.742 157.444 270.814 1.00 0.00 N

ATOM 2895 C5 c B 63 0.127 158.881 270.625 1.00 0.00 C

ATOM 2896 C6 c B 63 0. 569 160.143 270.548 1.00 0.00 C

ATOM 2897 P A β 64 2.494 163.316 274.693 1.00 0.00 P

ATOM 2898 OIP A B 64 3.285 164.298 275.469 1.00 0.00 O

ATOM 2899 02 P A B 64 2.905 161.894 274.699 1.00 0.00 0

ATOM 2900 05* A B 64 0.997 163.470 275.171 1.00 0.00 0

ATOM 2901 C5* A B 64 0.363 164.729 275.062 1.00 0.00 C

ATOM 2902 C4* A B 64 ^■1.073 164.629 275 .481 1.00 0.00 C

ATOM 2903 04* A B 64 •1.848 164.044 274.400 1.00 0.00 0

ATOM 2904 C3* A B 64 ^■1.370 163.718 276.659 1.00 0.00 c

ATOM 2905 03* A B 64 ^■1.014 164. 331 277.908 1.00 0.00 0

ATOM 2906 C2* A β 64 ^■2.866 163. 506 276.462 1.00 0.00 c

ATOM 2907 02* A B 64 ^■3.660 164.635 276.749 1.00 0.00 0

ATOM 2908 ci* A β 64 ^■2.918 163.284 274.949 1.00 0.00 c

ATOM 2909 N9 A B 64 ^■2.671 161.879 274.661 1.00 0.00 N

ATOM 2910 C8 A B 64 ^•1.492 161.248 274.369 1.00 0.00 C

ATOM 2911 ^' N7 ^' A B 64 ^■1.-612-159.957^' 274.231 ^' 1.00 o:oo N

Appendix 1 — 47 of 372 o

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ATOM 2999 C2 u B 68 -0.541148.804 285.413 1.00 0.00 c

ATOM 3000 02 u B 68 -0.169 147.669 285.099 1.00 0.00 o

ATOM 3001 N3 u B 68 0.209 149.921 285.153 1.00 0.00 N

ATOM 3002 C4 u B 68 -0.107 151.228 285.464 1.00 0.00 C

ATOM 3003 04 u B 68 0.695 152.132 285.170 1.00 0.00 0

ATOM 3004 C5 u B 68 -1.373 151.393 286.147 1.00 0.00 C

ATOM 3005 C6 u B 68 -2.130 150.310 286.406 1.00 0.00 C

ATOM 3006 P u B 69 -1.980 147.183 291.029 1.00 0.00 P

ATOM 3007 OIP u B 69 -2.304 146.207 292.108 1.00 0.00 0

ATOM 3008 02P u B 69 -1.972 148.626 291.306 1.00 0.00 0

ATOM 3009 05* u B 69 -0.543 146.809 290.448 1.00 0.00 0

ATOM 3010 C5* u B 69 -0.302 145.519 289.932 1.00 0.00 C

ATOM 3011 C4* u B 69 1.051 145.474 289.255 1.00 0.00 C

ATOM 3012 04* u B 69 1.028 146.250 288.020 1.00 0.00 0

ATOM 3013 C3* u B 69 2.187 146.084 290.054 1.00 0.00 c

ATOM 3014 03* u B 69 2.654 145.116 290.992 1.00 0.00 0

ATOM 3015 C2* u B 69 3.209 146.377 288.961 1.00 0.00 c

ATOM 3016 02* u B 69 3.957 145.258 288.519 1.00 0.00 0

ATOM 3017 Cl* u B 69 2.294 146.831 287.826 1.00 0.00 c

ATOM 3018 Nl u B 69 2.152 148.287 287.824 1.00 0.00 N

ATOM 3019 C2 u B 69 3.199 149.006 287.283 1.00 0.00 c

ATOM 3020 02 u B 69 4.193 148.462 286.782 1.00 0.00 0

ATOM 3021 N3 u B 69 3.046 150.368 287.344 1.00 0.00 N

ATOM 3022 C4 u B 69 1.971 151.055 287.861 1.00 0.00 C

ATOM 3023 04 u B 69 1.977 152.282 287.850 1.00 0.00 0

ATOM 3024 C5 u B 69 0.925 150.232 288.384 1.00 0.00 c

ATOM 3025 C6 u B 69 1.050 148.911 288.346 1.00 0.00 c

ATOM 3026 P c B 70 3.389 145.586 292.349 1.00 0.00 P

ATOM 3027 oip c B 70 3.400 144.382 293.251 1.00 0.00 0

ATOM 3028 02P c B 70 2.761 146.850 292.826 1.00 0.00 0

ATOM 3029 05* c B 70 4.858 145.934 291.849 1.00 0.00 0

ATOM 3030 C5* c B 70 5.736 144.891 291.436 1.00 0.00 c

ATOM 3031 C4* c B 70 6.950 145.468 290.746 1.00 0.00 c

ATOM 3032 04* c B 70 6.566 146.179 289.534 1.00 0.00 0

ATOM 3033 C3* c B 70 7.746 146.504 291.510 1.00 0.00 c

ATOM 3034 03* c B 70 8.554 145.866 292.486 1.00 0.00 0

ATOM 3035 C2* c B 70 8.575 147.092 290.373 1.00 0.00 c

ATOM 3036 02* c B 70 9.612 146.228 289.920 1.00 0.00 0

ATOM 3037 Cl* c B 70 7.507 147.204 289.287 1.00 0.00 c

ATOM 3038 Nl c B 70 6.799 148.489 289.338 1.00 0.00 N

ATOM 3039 C2 c B 70 7.390 149.573 288.719 1.00 0.00 c

ATOM 3040 02 c B 70 8.475 149.397 288.149 1.00 0.00 0

ATOM 3041 N3 c B 70 6.780 150.783 288.751 1.00 0.00 N

ATOM 3042 C4 c B 70 5.604 150.918 289.378 1.00 0.00 c

ATOM 3043 N4 c B 70 5.025 152.140 289.382 1.00 0.00 N

ATOM 3044 C5 c B 70 4.966 149.810 290.023 1.00 0.00 C

ATOM 3045 C6 c B 70 5.594 148.621 289.977 1.00 0.00 c

ATOM 3046 P G B 71 9.048 146.679 293.792 1.00 0.00 P

ATOM 3047 OIP G B 71 9.709 145.655 294.644 1.00 0.00 0

ATOM 3048 02P G B 71 7.923 147.465 294.344 1.00 0.00 0

ATOM 3049 05* G B 71 10.103 147.750 293.230 1.00 0.00 0

ATOM 3050 C5* G B 71 11.438 147.370 292.897 1.00 0.00 c

ATOM 3051 C4* G B 71 12.160 148.492 292.168 1.00 0.00 c

ATOM 3052 04* G B 71 11.435 148.868 290.963 1.00 0.00 0

ATOM 3053 C3* G B 71 12.368 149.820 292.888 1.00 0.00 c

ATOM 3054 03* G B 71 13.492 149.812 293.768 1.00 0.00 0

ATOM 3055 C2* G B 71 12.665 150.733 291.713 1.00 0.00 c

ATOM 3056 02* G B 71 13.948 150.515 291.181 1.00 0.00 0

ATOM 3057 Cl* G B 71 11.610 150.260 290.716 1.00 0.00 c

ATOM 3058 N9 G B 71 10.348 150.950 290.973 1.00 0.00 N

ATOM 3059 C8 G B 71 9.269 150.482 291.682 1.00 0.00 c

ATOM 3060 N7 G B 71 8.294 151.349 291.759 1.00 0.00 N

ATOM 3061 C5 G B 71 8.755 152.449 291.047 1.00 0.00 c

ATOM 3062 C6 G B 71 8.135 153.700 290.777 1.00 0.00 c

ATOM 3063 06 G B 71 7.009 154.110 291.130 1.00 0.00 0

ATOM 3064 Nl G B 71 8.965 154.523 290.023 1.00 0.00 N

ATOM 3065 C2 G B 71 10.224 154.190 289.593 1.00 0.00 C

ATOM 3066 N2 G B 71 10.874 155.122 288.880 1.00 0.00 N

ATOM 3067 N3 G B 71 10.807 153.038 289.841 1.00 0.00 N

ATOM 3068 C4 G B 71 10.023 152.220 290.563 1.00 0.00 C

ATOM 3069 P C B 72 13.664 151.000 294.840 1.00 0.00 P

ATOM 3070 OlP C B 72 15.032 150.931 295.402 1.00 0.00 0

ATOM 3071 02P C B 72 12.493 150.972 295.756 1.00 0.00 0

ATOM 3072 05* C B 72 13.599 152.326 293.973 1.00 0.00 0

ATOM 3073 C5* C B 72 14.786 152.899 293.465 1.00 0.00 C

ATOM 3074 C4* C B 72 14.545 154.334 293.106 1.00 0.00 c

ATOM 3075 04* C B 72 13.389 154.390 292.236 1.00 0.00 0

ATOM 3076 C3* C B 72 14.131 155.235 294.253 1.00 0.00 c

ATOM 3077 03* C B 72 15.246 155.663 295.017 1.00 0.00 0

ATOM 3078 C2* C B 72 13.486 156.387 293.500 1.00 0.00 c

ATOM 3079 02* C B 72 14.394 157.269 292.867 1.00 0.00 0

ATOM 3080 Cl* C B 72 12.715 155.619 292.433 1.00 0.00 c

ATOM 3081 Nl c B 72 11.350 155.336 292.870 1.00 0.00 N

ATOM 3082 C2 c B 72 10.400 156.335 292.719 1.00 0.00 c

ATOM 3083 02 c B 72 10.763 157.430 292.241 1.00 0.00 0

ATOM 3084 N3 c B 72 9.121 156.100 293.092 1.00 0.00 N

ATOM 3085 C4 c B 72 8.791154.912 293.608 1.00 0.00 C

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OOOOOOOOOOOOOOOOOOOOO OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO

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H U α.

8888888ggg8.ggg8g88888888888888888^ σooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooddooooooooodododo ooddoodo

355535555555553533333333333333333333333333333333333333333333338888888888888888388338833 uuuuuu uuuuuuuuuuuuuuuuuuuυuuuuυυuuuuυuυυuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu u

t ^oocno Hr m fiotor^ooc o HrMrπ^Lot r^coσiOrHr ro^in Dr^ rπrπrnτr^^^^^^^^^ι ιnιnLou^ιnLθLθLouo otoι tot θtoι θr^

LOLOLOLOLOinLOinLOL inL010i >LOl l L UlLOLOLOL lOL LOLOlninLOLOL^ g LOsLπsLOisLOsLOaLOsLOsLnLgnsLOgtOtgOlOtOtsOtsOstOtgO rπfπ oror fπ πrocπfπrπrπ πcororπrorπrπrπcor^ rncococorπcocofinrπcorπcorπrπcocorrtcπ

ATOM 3608 02P A C 21 26.556 132.474 254.445 1.00 0.00 0

ATOM 3609 05* A C 21 25.491 130.704 256.058 1.00 0.00 0

ATOM 3610 C5* A C 21 25.183 131.605 257.044 1.00 0.00 c

ATOM 3611 C4* A C 21 25.475 130.993 258.380 1.00 0.00 c

ATOM 3612 04* A C 21 25.341 132.074 259.272 1.00 0.00 0

ATOM 3613 C3* A C 21 24.657 129.844 259.000 1.00 0.00 c

ATOM 3614 03* A C 21 25.195 128.556 258.606 1.00 0.00 0

ATOM 3615 C2* A C 21 24.943 130.065 260.480 1.00 0.00 c

ATOM 3616 02* A C 21 26.206 129.528 260.840 1.00 0.00 0

ATOM 3617 Cl* A C 21 25.068 131.593 260.560 1.00 0.00 c

ATOM 3618 N9 A C 21 23.893 132.322 260.983 1.00 0.00 N

ATOM 3619 C8 A C 21 22.946 132.847 260.161 1.00 0.00 c

ATOM 3620 N7 A C 21 22.048 133.558 260.788 1.00 0.00 N

ATOM 3621 C5 A C 21 22.421 133.466 262.112 1.00 0.00 c

ATOM 3622 C6 A C 21 21.856 133.972 263.270 1.00 0.00 c

ATOM 3623 N6 A C 21 20.760 134.737 263.269 1.00 0.00 N

ATOM 3624 Nl A C 21 22.441 133.674 264.436 1.00 0.00 N

ATOM 3625 C2 A C 21 23.540 132.915 264.418 1.00 0.00 c

ATOM 3626 N3 A C 21 24.172 132.381 263.382 1.00 0.00 N

ATOM 3627 C4 A C 21 23.547 132.695 262.249 1.00 0.00 c

ATOM 3628 P G C 22 24.544 127.150 259.131 1.00 0.00 P

ATOM 3629 OlP G C 22 25.062 126.051 258.319 1.00 0.00 0

ATOM 3630 02P G C 22 23.086 127.260 259.349 1.00 0.00 0

ATOM 3631 05* G c 22 25.160 126.967 260.568 1.00 0.00 0

ATOM 3632 C5* G c 22 24.498 126.202 261.551 1.00 0.00 c

ATOM 3633 C4* G c 22 25.487 125.819 262.623 1.00 0.00 c

ATOM 3634 04* G c 22 26.046 127.031 263.198 1.00 0.00 0

ATOM 3635 C3* G c 22 24.923 125.024 263.784 1.00 0.00 c

ATOM 3636 03* G c 22 24.952 123.625 263.478 1.00 0.00 0

ATOM 3637 C2* G c 22 25.837 125.447 264.923 1.00 0.00 c

ATOM 3638 02* G c 22 27.093 124.808 264.989 1.00 0.00 0

ATOM 3639 Cl* G c 22 26.061 126.923 264.603 1.00 0.00 c

ATOM 3640 N9 G c 22 24.994 127.757 265.143 1.00 0.00 N

ATOM 3641 C8 G c 22 24.081 128.505 264.442 1.00 0.00 c

ATOM 3642 N7 G c 22 23.288 129.189 265.221 1.00 0.00 N

ATOM 3643 C5 G c 22 23.694 128.852 266.508 1.00 0.00 c

ATOM 3644 C6 G c 22 23.215 129.301 267.758 1.00 0.00 c

ATOM 3645 06 G c 22 22.310 130.098 267.973 1.00 0.00 0

ATOM 3646 Nl G c 22 23.909 128.729 268.816 1.00 0.00 N

ATOM 3647 C2 G c 22 24.947 127.836 268.681 1.00 0.00 c

ATOM 3648 N2 G c 22 25.505 127.393 269.816 1.00 0.00 N

ATOM 3649 N3 G c 22 25.401 127.416 267.520 1.00 0.00 N

ATOM 3650 C4 G c 22 24.727 127.966 266.480 1.00 0.00 c

ATOM 3651 P A c 23 23.821 122.645 264.082 1.00 0.00 P

ATOM 3652 OlP A c 23 23.835 121.338 263.386 1.00 0.00 0

ATOM 3653 02P A c 23 22.572 123.434 264.106 1.00 0.00 0

ATOM 3654 05* A c 23 24.293 122.414 265.571 1.00 0.00 0

ATOM 3655 C5* A c 23 25.550 121.834 265.830 1.00 0.00 c

ATOM 3656 C4* A c 23 25.780 121.716 267.310 1.00 0.00 c

ATOM 3657 04* A c 23 26.031 123.014 267.907 1.00 0.00 0

ATOM 3658 C3* A c 23 24.634 121.133 268.117 1.00 0.00 c

ATOM 3659 03* A c 23 24.735 119.714 268.061 1.00 0.00 0

ATOM 3660 C2* A c 23 24.994 121.623 269.504 1.00 0.00 c

ATOM 3661 02* A c 23 26.059 120.845 270.022 1.00 0.00 0

ATOM 3662 cl* A c 23 25.460 123.052 269.200 1.00 0.00 c

ATOM 3663 N9 A c 23 24.343 123.997 269.148 1.00 0.00 N

ATOM 3664 C8 A c 23 23.710 124.469 268.022 1.00 0.00 c

ATOM 3665 N7 A c 23 22.779 125.359 268.273 1.00 0.00 N

ATOM 3666 C5 A c 23 22.782 125.450 269.658 1.00 0.00 c

ATOM 3667 C6 A c 23 22.004 126.190 270.537 1.00 0.00 c

ATOM 3668 N6 A c 23 21.051 127.037 270.130 1.00 0.00 N

ATOM 3669 Nl A c 23 22.232 126.044 271.857 1.00 0.00 N

ATOM 3670 C2 A c 23 23.197 125.196 272.252 1.00 0.00 c

ATOM 3671 N3 A c 23 23.997 124.440 271.517 1.00 0.00 N

ATOM 3672 C4 A c 23 23.733 124.614 270.209 1.00 0.00 c

ATOM 3673 P G c 24 23.405 118.805 268.199 1.00 0.00 P

ATOM 3674 OlP G c 24 23.889 117.453 267.863 1.00 0.00 0

ATOM 3675 02P G c 24 22.310 119.411 267.408 1.00 0.00 0

ATOM 3676 05* G c 24 23.053 118.925 269.742 1.00 0.00 0

ATOM 3677 C5* G c 24 24.040 118.657 270.710 1.00 0.00 c

ATOM 3678 C4* G c 24 23.510 118.951 272.079 1.00 0.00 c

ATOM 3679 04* G c 24 23.689 120.367 272.325 1.00 0.00 0

ATOM 3680 C3* G c 24 22.019 118.714 272.272 1.00 0.00 c

ATOM 3681 03* G c 24 21.797 117.364 272.663 1.00 0.00 0

ATOM 3682 C2* G c 24 21.735 119.657 273.427 1.00 0.00 c

ATOM 3683 02* G c 24 22.274 119.177 274.639 1.00 0.00 0

ATOM 3684 Cl* G c 24 22.566 120.874 273.009 1.00 0.00 c

ATOM 3685 N9 G c 24 21.828 121.719 272.087 1.00 0.00 N

ATOM 3686 C8 G c 24 21.824 121.663 270.718 1.00 0.00 c

ATOM 3687 N7 G c 24 20.985 122.504 270.177 1.00 0.00 N

ATOM 3688 C5 G c 24 20.430 123.169 271.265 1.00 0.00 c

ATOM 3689 C6 G c 24 19.436 124.173 271.313 1.00 0.00 c

ATOM 3690 06 G c 24 18.844 124.723 270.367 1.00 0.00 0

ATOM 3691 Nl G c 24 19.136 124.528 272.626 1.00 0.00 N

ATOM 3692 C2 G c 24 19.718 123.988 273.746 1.00 0.00 c

ATOM 3693 N2 G c 24 19.285 124.449 274.928 1.00 0.00 N

ATOM 3694 N3 G c 24 20.659 123.057 273.709 1.00 0.00 N

Appendix 1 — 56 of 372 o U^Q.PPPUUPUPUPUZUPZUZUUO-PPPUUPUPUPUZUZUUPZUZZUUU^Q-PPPUUPUPUPUZUPZUZUU^Q.PPPUUPUPUPUZUPZUZUUQ.

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ATOM 3956 C4 A c 36 3.561104.158274.723 1.00 0.00 c

HETATM 3957 Nl YG c 37 9.900 101. 763 274.087 1.00 0.00 N

HETATM 3958 N2 YG c 37 11.021101. 851 276.075 1.00 0.00 N

HETATM 3959 C2 YG c 37 10.051102. 412 275.269 1.00 0.00 C

HETATM 3960 N3 YG c 37 9.338 103. 505 275.643 1.00 0.00 N

HETATM 3961 C3 YG c 37 9.545 104. ,194 276.965 1.00 0.00 C

HETATM 3962 C4 YG c 37 8.433 103. ,885 274.672 1.00 0.00 C

HETATM 3963 C5 YG c 37 8.206.103. ,293 273.439 1.00 0.00 C

HETATM 3964 C6 YG c 37 8.975 102. ,130 273.069 1.00 0.00 c

HETATM 3965 06 YG c 37 8.910 101. ,460 272.028 1.00 0.00 0

HETATM 3966 N7 YG c 37 7.218 103. ,976 272.738 1.00 0.00 N

HETATM 3967 C8 YG c 37 6.867 104. ,954 273.534 1.00 0.00 C

HETATM 3968 N9 YG c 37 7.566 104. ,966 274.721 1.00 0.00 N

HETATM 3969 CIO YG c 37 12.613 99. ,828 275.801 1.00 0.00 c

HETATM 3970 Cll YG c 37 11.526 100. ,777 275.357 1.00 0.00 c

HETATM 3971 C12 YG c 37 10.833 100. ,744 274.158 1.00 0.00 c

HETATM 3972 C13 YG c 37 11.063 99. ,698 273.089 1.00 0.00 c

HETATM 3973 C14 YG c 37 10.595 98. ,329 273.534 1.00 0.00 c

HETATM 3974 C15 YG c 37 11.642 97. ,205 273.479 1.00 0.00 c

HETATM 3975 C16 YG c 37 10.981 95. 849 273.209 1.00 0.00 c

HETATM 3976 017 YG c 37 10.098 95. 744 272.356 1.00 0.00 0

HETATM 3977 018 YG c 37 11.384 94. 795 273.958 1.00 0.00 0

HETATM 3978 C19 YG c 37 12.123 93. 677 273.398 1.00 0.00 c

HETATM 3979 N20 YG c 37 12.431 97. 173 274.711 1.00 0.00 N

HETATM 3980 C21 YG c 37 13.764 97. 129 274.737 1.00 0.00 c

HETATM 3981 022 YG c 37 14.439 97. 213 273.705 1.00 0.00 0

HETATM 3982 023 YG c 37 14.384 97. 001 275.935 1.00 0.00 0

HETATM 3983 C24 YG c 37 15.820 97. ,108 276.098 1.00 0.00 c

HETATM 3984 Cl* YG c 37 7.428 105. ,940 275.804 1.00 0.00 c

HETATM 3985 C2* YG c 37 8.652 106. ,850 275.975 1.00 0.00 c

HETATM 3986 02* YG c 37 8.919 107. ,074 277.346 1.00 0.00 0

HETATM 3987 C3* YG c 37 8.204 108. ,108 275.244 1.00 0.00 c

HETATM 3988 03* YG c 37 8.887 109. ,253 275.729 1.00 0.00 0

HETATM 3989 C4* YG c 37 6.737 108. ,167 275.610 1.00 0.00 c

HETATM 3990 04* YG c 37 6.325 106. ,781 275.507 1.00 0.00 0

HETATM 3991 C5* YG c 37 5.891109. ,011 274.698 1.00 0.00 c

HETATM 3992 05* YG c 37 5.874 108. ,449 273.393 1.00 0.00 0

HETATM 3993 P YG c 37 4.841108. ,974 272.304 1.00 0.00 P

HETATM 3994 OIP YG c 37 5.074 108. .207 271.048 1.00 0.00 0

HETATM 3995 02P YG c 37 4.891110, ,463 272.281 1.00 0.00 0

ATOM 3996 P A c 38 10.336 109, .617 275.144 1.00 0.00 P

ATOM 3997 OlP A c 38 10.979 110, .568 276.085 1.00 0.00 0

ATOM 3998 02P A c 38 10.142 109, ,992 273.721 1.00 0.00 0

ATOM 3999 05* A c 38 11.157 108, ,258 275.211 1.00 0.00 0

ATOM 4000 C5* A c 38 11.966 107. .972 276.334 1.00 0.00 c

ATOM 4001 C4* A c 38 12.730 106, ,705 276.097 1.00 0.00 c

ATOM 4002 04* A c 38 11.804 105, ,658 275.721 1.00 0.00 0

ATOM 4003 C3* A c 38 13.665 106, ,711 274.905 1.00 0.00 c

ATOM 4004 03* A c 38 14.847 107, .454 275.147 1.00 0.00 0

ATOM 4005 C2* A c 38 13.905 105. .219 274.724 1.00 0.00 c

ATOM 4006 02* A c 38 14.772 104, ,626 275.673 1.00 0.00 0

ATOM 4007 Cl* A c 38 12.487 104, ,695 274.925 1.00 0.00 c

ATOM 4008 N9 A c 38 11.810 104, ,589 273.641 1.00 0.00 N

ATOM 4009 C8 A c 38 10.788 105, ,354 273.146 1.00 0.00 c

ATOM 4010 N7 A c 38 10.405 105, ,007 271.940 1.00 0.00 N

ATOM 4011 C5 A c 38 11.234 103, ,937 271.620 1.00 0.00 c

ATOM 4012 C6 A c 38 11.340 103, ,117 270.467 1.00 0.00 c

ATOM 4013 N6 A c 38 10.571103, ,249 269.378 1.00 0.00 N

ATOM 4014 Nl A c 38 12.280 102, .146 270.476 1.00 0.00 N

ATOM 4015 C2 A c 38 13.054 102, ,010 271.570 1.00 0.00 c

ATOM 4016 N3 A c 38 13.050 102, .714 272.704 1.00 0.00 N

ATOM 4017 C4 A c 38 12.105 103, .671 272.662 1.00 0.00 C

HETATM 4018 Nl PSU c 39 12.871106, .331 269.992 1.00 0.00 N

HETATM 4019 C2 PSU c 39 12.382 106, .013 268.752 1.00 0.00 C

HETATM 4020 N3 PSU c 39 13.059 105, .009 268.122 1.00 0.00 N

HETATM 4021 C4 PSU c 39 14.150 104, .328 268.624 1.00 0.00 C

HETATM 4022 C5 PSU c 39 14.576 104, .750 269.933 1.00 0.00 C

HETATM 4023 C6 PSU c 39 13.914 105, .730 270.550 1.00 0.00 C

HETATM 4024 02 PSU c 39 11.430106, .576 268.251 1.00 0.00 0

HETATM 4025 04 PSU c 39 14.665 103, .441 267.947 1.00 0.00 0

HETATM 4026 Cl* PSU c 39 15.907 104 .236 270.453 1.00 0.00 C

HETATM 4027 C2* PSU c 39 17.118 104 .766 269.683 1.00 0.00 c

HETATM 4028 02* PSU c 39 18.103 103 .759 269.565 1.00 0.00 0

HETATM 4029 C3* PSU c 39 17.574105 .909 270.581 1.00 0.00 c

HETATM 4030 C4* PSU c 39 17.302 105, .351 271.968 1.00 0.00 c

HETATM 4031 03* PSU c 39 18.964 106, .153 270.406 1.00 0.00 0

HETATM 4032 04* PSU c 39 16.051104, .637 271.807 1.00 0.00 0

HETATM 4033 C5* PSU c 39 17.151106, .375 273.071 1.00 0.00 c

HETATM 4034 05* PSU c 39 15.94110 .113 272.902 1.00 0.00 0

HETATM 4035 P PSU c 39 15.541108 .256 273.934 1.00 0.00 P

HETATM 4036 OlP PSU c 39 14.512 109, .123 273.300 1.00 0.00 0

HETATM 4037 02P PSU c 39 16.796 108 .853 274.451 1.00 0.00 0

HETATM 4038 P 5MC c 40 19.44,8 10 .311 269.402 1.00 0.00 P

HETATM 4039 OlP 5MC c 40 18.609 108 .518 269.674 1.00 0.00 0

HETATM 4040 02P 5MC c 40 20.929 10 .407 269.476 1.00 0.00 0

HETATM. .4041 05* 5MC c 40 - . -19.081-106 .Z68267.948. .1.00.. 0..00 0

HETATM 4042 C5* 5MC c 40 20.016 106 .008 267.196 1.00 0.00 c

Appendix 1 — 60 of 372 HETATM 4043 C4* 5MC C 40 19.337 105.392 266.000 1.00 0.00 c

HETATM 4044 04* 5MC C 40 18.016 104.909 266.373 1.00 0.00 0

HETATM 4045 C3* 5MC C 40 19.028 106.371 264.891 1.00 0.00 c

HETATM 4046 03* 5MC C 40 20.170 106.604 264.088 1.00 0.00 0

HETATM 4047 C2* 5MC C 40 17.957 105.622 264.116 1.00 0.00 c

HETATM 4048 02* 5MC c 40 18.456 104.619 263.254 1.00 0.00 0

HETATM 4049 Cl* 5MC c 40 17.144 105.019 265.257 1.00 0.00 c

HETATM 4050 Nl 5MC c 40 16.027 105.907 265.607 1.00 0.00 N

HETATM 4051 C2 5MC c 40 15.009 106.088 264.672 1.00 0.00 c

HETATM 4052 02 5MC c 40 15.104 105.532 263.570 1.00 0.00 0

HETATM 4053 N3 5MC c 40 13.956 106.870 264.980 1.00 0.00 N

HETATM 4054 C4 5MC c 40 13.906 107.476 266.158 1.00 0.00 c

HETATM 4055 N4 5MC c 40 12.831 108.224 266.427 1.00 0.00 N

HETATM 4056 C5 5MC c 40 14.943 107.342 267.116 1.00 0.00 c

HETATM 4057 C6 5MC c 40 15.972 106.544 266.811 1.00 0.00 c

HETATM 4058 CM5 5MC c 40 14.899 108.183 268.349 1.00 0.00 c

ATOM 4059 P U c 41 20.450 108.080 263.535 1.00 0.00 P

ATOM 4060 oip U c 41 21.917 108.241 263.474 1.00 0.00 0

ATOM 4061 02P u c 41 19.637 109.015 264.343 1.00 0.00 0

ATOM 4062 05* u c 41 19.847 108.091 262.067 1.00 0.00 0

ATOM 4063 C5* u c 41 18.616 107.463 261.823 1.00 0.00 c

ATOM 4064 C4* u c 41 18.013 107.929 260.533 1.00 0.00 c

ATOM 4065 04* u c 41 16.628 107.526 260.625 1.00 0.00 0

ATOM 4066 C3* u c 41 17.965 109.430 260.249 1.00 0.00 c

ATOM 4067 03* u c 41 19.023 109.849 259.393 1.00 0.00 0

ATOM 4068 C2* u c 41 16.625 109.559 259.540 1.00 0.00 c

ATOM 4069 02* u c 41 16.607 109.024 258.230 1.00 0.00 0

ATOM 4070 Cl* u c 41 15.794 108.633 260.404 1.00 0.00 c

ATOM 4071 Nl u c 41 15.464 109.221 261.704 1.00 0.00 N

ATOM 4072 C2 u c 41 14.310 109.941 261.747 1.00 0.00 c

ATOM 4073 02 u c 41 13.593 110.076 260.759 1.00 0.00 0

ATOM 4074 N3 u c 41 14.020 110.502 262.964 1.00 0.00 N

ATOM 4075 C4 u c 41 14.767 110.410 264.117 1.00 0.00 c

ATOM 4076 04 u c 41 14.371 110.972 265.139 1.00 0.00 0

ATOM 4077 C5 u c 41 15.969 109.629 263.993 1.00 0.00 c

ATOM 4078 C6 u c 41 16.261 109.071 262.817 1.00 0.00 c

ATOM 4079 P G c 42 19.569 111.363 259.488 1.00 0.00 P

ATOM 4080 OIP G c 42 20.673 111.515 258.537 1.00 0.00 0

ATOM 4081 02P G c 42 19.797 111.630 260.939 1.00 0.00 0

ATOM 4082 05* G c 42 18.372 112.254 258.935 1.00 0.00 0

ATOM 4083 C5* G c 42 1 .840 112.049 257.638 1.00 0.00 c

ATOM 4084 C4* G c 42 16.471 112.696 257.532 1.00 0.00 c

ATOM 4085 04* G c 42 15.595 112.143 258.562 1.00 0.00 0

ATOM 4086 C3* G c 42 16.393 114.197 257.810 1.00 0.00 c

ATOM 4087 03* G c 42 16.733 114.983 256.669 1.00 0.00 0

ATOM 4088 C2* G c 42 14.908 114.369 258.093 1.00 0.00 c

ATOM 4089 02* G c 42 14.172 114.348 256.903 1.00 0.00 0

ATOM 4090 Cl* G c 42 14.604 113.106 258.897 1.00 0.00 c

ATOM 4091 N9 G c 42 14.627 113.367 260.336 1.00 Ό.OO N

ATOM 4092 C8 G c 42 15.558 112.969 261.271 1.00 0.00 c

ATOM 4093 N7 G c 42 15.273 113.372 262.488 1.00 0.00 N

ATOM 4094 C5 G c 42 14.081 114.076 262.340 1.00 0.00 c

ATOM 4095 C6 G c 42 13.266 114.723 263.299 1.00 0.00 c

ATOM 4096 06 G c 42 13.430 114.815 264.515 1.00 0.00 0

ATOM 4097 Nl G c 42 12.154 115.303 262.707 1.00 0.00 N

ATOM 4098 C2 G c 42 11.855 115.263 261.366 1.00 0.00 c

ATOM 4099 N2 G c 42 10.719 115.887 260.975 1.00 0.00 N

ATOM 4100 N3 G c 42 12.596 114.665 260.471 1.00 0.00 N

ATOM 4101 C4 G c 42 13.681 114.093 261.019 1.00 0.00 c

ATOM 4102 P G c 43 17.258 116.497 256.869 1.00 0.00 P

ATOM 4103 OlP G c 43 17.876 116.970 255.604 1.00 0.00 0

ATOM 4104 02P G c 43 18.047 116.492 258.111 1.00 0.00 0

ATOM 4105 05* G c 43 15.926 117.344 257.086 1.00 0.00 0

ATOM 4106 C5* G c 43 14.862 117.263 256.148 1.00 0.00 c

ATOM 4107 C4* G c 43 13.629 117.915 256.700 1.00 0.00 c

ATOM 4108 04* G c 43 13.158 117.192 257.866 1.00 0.00 0

ATOM 4109 C3* G c 43 13.880 119.312 257.213 1.00 0.00 c

ATOM 4110 03* G c 43 13.811 120.196 256.116 1.00 0.00 0

ATOM 4111 C2* G c 43 12.725 119.498 258.189 1.00 0.00 c

ATOM 4112 02* G c 43 11.522 119.792 257.520 1.00 0.00 0

ATOM 4113 Cl* G c 43 12.622 118.104 258.803 1.00 0.00 c

ATOM 4114 N9 G c 43 13.336 117.934 260.064 1.00 0.00 N

ATOM 4115 C8 G c 43 14.553 117.340 260.253 1.00 0.00 c

ATOM 4116 N7 G c 43 14.920 117.301 261.509 1.00 0.00 N

ATOM 4117 C5 G c 43 13.885 117.918 262.185 1.00 0.00 c

ATOM 4118 C6 G c 43 13.722 118.183 263.560 1.00 0.00 c

ATOM 4119 06 G c 43 14.485 117.887 264.506 1.00 0.00 0

ATOM 4120 Nl G c 43 12.527 118.864 263.810 1.00 0.00 N

ATOM 4121 C2 G c 43 11.614 119.233 262.859 1.00 0.00 c

ATOM 4122 N2 G c 43 10.537 119.904 263.290 1.00 0.00 N

ATOM 4123 N3 G c 43 11.748 118.975 261.573 1.00 0.00 N

ATOM 4124 C4 G c 43 12.901 118.323 261.306 1.00 0.00 c

ATOM 4125 P A c 44 14.659 121.551 256.137 1.00 0.00 P

ATOM 4126 OlP A c 44 14.606 122.071 254.742 1.00 0.00 0

ATOM 4127 02P A c 44 15.967 121.294 256.785 1.00 0.00 0

ATOM 4128 05* A c 44 13.795 122.490 257.090 1.00 0.00 0

ATOM ^' -4129 ^■C5* "A c ^{■ ■} 44 12.557 123.011 256.633 1.00 0.00 c

Appendix 1 — 61 of 372 ATOM 4130 C4* A c 44 11.677 123.354 257.805 1.00 0.00 c

ATOM 4131 04* A c 44 11.744 122.272 258.755 1.00 0.00 0

ATOM 4132 C3* A c 44 12.142 124.546 258.608 1.00 0.00 c

ATOM 4133 03* A c 44 11.686 125.756 258.021 1.00 0.00 0

ATOM 4134 C2* A c 44 11.481 124.297 259.948 1.00 0.00 c

ATOM 4135 02* A c 44 10.116 124.653 259.919 1.00 0.00 0

ATOM 4136 Cl* A c 44 11.625 122.782 260.066 1.00 0.00 c

ATOM 4137 N9 A c 44 12.804 122.354 260.805 1.00 0.00 ^• N

ATOM 4138 C8 A c 44 13.996 121.943 260.283 1.00 0.00 c

ATOM 4139 N7 A c 44 14.869 121.569 261.190 1.00 0.00 N

ATOM 4140 C5 A c 44 14.209 121.763 262.392 1.00 0.00 c

ATOM 4141 C6 A c 44 14.588 121.556 263.739 1.00 0.00 c

ATOM 4142 N6 A c 44 15.784 121.070 264.132 1.00 0.00 N

ATOM 4143 Nl A c 44 13.679 121.863 264.695 1.00 0.00 N

ATOM 4144 C2 A c 44 12.480 122.326 264.315 1.00 0.00 c

ATOM 4145 N3 A c 44 12.014 122.551 263.098 1.00 0.00 N

ATOM 4146 C4 A c 44 12.935 122.253 262.170 1.00 0.00 c

ATOM 4147 P G c 45 12.625 126.768 257.766 1.00 0.00 P

ATOM 4148 OIP G c 45 11.715 127.758 257.164 1.00 0.00 0

ATOM 4149 02P G c 45 13.989 126.579 257.207 1.00 0.00 0

ATOM 4150 05* G c 45 12.694 127.064 259.328 1.00 0.00 0

ATOM 4151 C5* G c 45 11.498 127.251 260.076 1.00 0.00 c

ATOM 4152 C4* G c 45 11.827 127.462 261.522 1.00 0.00 c

ATOM 4153 04* G c 45 12.377 126.231 262.052 1.00 0.00 0

ATOM 4154 C3* G c 45 12.922 128.486 261.747 1.00 0.00 c

ATOM 4155 03* G c 45 12.322 129.762 261.869 1.00 0.00 0

ATOM 4156 C2* G c 45 13.499 128.046 263.082 1.00 0.00 c

ATOM 4157 02* G c 45 12.697 128.490 264.142 1.00 0.00 0

ATOM 4158 Cl* G c 45 13.398 126.521 262.992 1.00 0.00 c

ATOM 4159 N9 G c 45 14.623 125.863 262.542 1.00 0.00 N

ATOM 4160 C8 G c 45 14.974 125.591 261.241 1.00 0.00 c

ATOM 4161 N7 G c 45 16.135 125.006 261.131 1.00 0.00 N

ATOM 4162 C5 G c 45 16.584 124.880 262.443 1.00 0.00 c

ATOM 4163 C6 G c 45 17.812 124.355 262.950 1.00 0.00 c

ATOM 4164 06 G c 45 18.787 123.874 262.317 1.00 0.00 0

ATOM 4165 Nl G c 45 17.864 124.447 264.330 1.00 0.00 N

ATOM 4166 C2 G c 45 16.866 124.980 265.122 1.00 0.00 c

ATOM 4167 N2 G c 45 17.109 124.988 266.443 1.00 0.00 N

ATOM 4168 N3 G c 45 15.723 125.473 264.658 1.00 0.00 N

ATOM 4169 C4 G c 45 15.657 125.396 263.328 1.00 0.00 c

HETATM 4170 P 7MG c 46 12.848 130.968 260.962 1.00 0.00 P

HETATM 4171 OIP 7MG c 46 13.341 130.430 259.672 1.00 0.00 0

HETATM 4172 02P 7MG c 46 11.814 132.034 260.964 1.00 0.00 0

HETATM 4173 05* 7MG c 46 14.093 131.510 261.788 1.00 0.00 0

HETATM 4174 C5* 7MG c 46 13.932 131.850 263.158 1.00 0.00 c

HETATM 4175 C4* 7MG c 46 14.812 133.027 263.516 1.00 0.00 c

HETATM 4176 04* 7MG c 46 16.187 132.555 263.635 1.00 0.00 o'

HETATM 4177 C3* 7MG c 46 14.850 134.163 262.500 1.00 0.00 c

HETATM 4178 03* 7MG c 46 15.007 135.414 263.180 1.00 0.00 0

HETATM 4179 C2* 7MG c 46 16.092 133.813 261.684 1.00 0.00 c

HETATM 4180 02* 7MG c 46 16.676 134.890 260.969 1.00 0.00 0

HETATM 4181 Cl* 7MG c 46 17.022 133.310 262.779 1.00 0.00 c

HETATM 4182 N9 7MG c 46 18.079 132.429 262.297 1.00 0.00 N

HETATM 4183 C8 7MG c 46 18.333 132.024 260.930 1.00 0.00 c

HETATM 4184 N7 7MG c 46 19.493 131.201 260.941 1.00 0.00 N

HETATM 4185 C5 7MG c 46 19.901 131.097 262.258 1.00 0.00 c

HETATM 4186 C6 7MG c 46 20.986 130.420 262.803 1.00 0.00 c

HETATM 4187 06 7MG c 46 21.820 129.776 262.207 1.00 0.00 0

HETATM 4188 Nl 7MG c 46 21.047 130.544 264.179 1.00 0.00 N

HETATM 4189 C2 7MG c 46 20.155 131.267 264.942 1.00 0.00 c

HETATM 4190 N2 7MG c 46 20.370 131.261 266.280 1.00 0.00 N

HETATM 4191 N3 7MG c 46 19.131 131.940 264.439 1.00 0.00 N

HETATM 4192 C4 7MG c 46 19.052 131.814 263.106 1.00 0.00 c

HETATM 4193 CM7 7MG c 46 20.017 130.647 259.654 1.00 0.00 c

ATOM 4194 P U c 47 13.707 136.352 263.462 1.00 0.00 P

ATOM 4195 OlP U c 47 13.409 136.336 264.907 1.00 0.00 0

ATOM 4196 02P U c 47 12.651 135.957 262.482 1.00 0.00 0

ATOM 4197 05* U c 47 14.213 137.807 263.052 1.00 0.00 0

ATOM 4198 C5* U c 47 14.972 137.996 261.849 1.00 0.00 c

ATOM 4199 C4* U c 47 15.784 139.274 261.935 1.00 0.00 c

ATOM 4200 04* U c 47 14.909 140.443 261.974 1.00 0.00 0

ATOM 4201 C3* U c 47 16.660 139.397 263.176 1.00 0.00 c

ATOM 4202 03* U c 47 17.791 140.137 262.795 1.00 0.00 0

ATOM 4203 C2* U c 47 15.782 140.192 264.130 1.00 0.00 c

ATOM 4204 02* U c 47 16.465 140.884 265.161 1.00 0.00 0

ATOM 4205 Cl* U c 47 15.148 141.174 263.162 1.00 0.00 c

ATOM 4206 Nl U c 47' 13.874 141.646 263.691 1.00 0.00 N

ATOM 4207 C2 u c 47 13.687 142.995 263.732 1.00 0.00 c

ATOM 4208 02 u c 47 14.519 143.785 263.315 1.00 0.00 0

ATOM 4209 N3 u c 47 12.498 143.391 264.282 1.00 0.00 N

ATOM 4210 C4 u c 47 11.500 142.576 264.784 1.00 0.00 c

ATOM 4211 04 u c 47 10.494 143.085 265.283 1.00 0.00 0

ATOM 4212 C5 u c 47 11.773 141.178 264.689 1.00 0.00 c

ATOM 4213 C6 u c 47 12.922 140.773 264.155 1.00 0.00 c

ATOM 4214 P c c 48 19.046 139.364 262.179 1.00 0.00 P

ATOM 4215 OlP c c 48 19.890 140.365 261.495 1.00 0.00 0

ATOM- 4216^' 02P- ^{■ •} c 'c- 48 ^• -18:504 138.203 261.426 ^•l.-oo -O.ΌO 0

Appendix 1 — 62 of 372 ATOM 4217 05* c c 48 19.780 138.793 263.471 1.00 0.00 o

ATOM 4218 C5* c c 48 20.355 139.673 264.388 1.00 0.00 c

ATOM 4219 C4* c c 48 21.081 138.903 265.451 1.00 0.00 c

ATOM 4220 04* c c 48 21.669 137.691 264.888 1.00 0.00 0

ATOM 4221 C3* c c 48 22.219 139.684 266.075 1.00 0.00 c

ATOM 4222 03* c c 48 22.157 139.422 267.471 1.00 0.00 0

ATOM 4223 C2* c c 48 23.450 139.083 265.379 1.00 0.00 c

ATOM 4224 02* c c 48 24.652 139.133 266.108 1.00 0.00 0

ATOM 4225 Cl* c c 48 23.040 137.623 265.237 1.00 0.00 c

ATOM 4226 Nl c c 48 23.752 136.932 264.145 1.00 0.00 N

ATOM 4227 C2 c c 48 24.794 136.072 264.440 1.00 0.00 c

ATOM 4228 02 c c 48 25.105 135.906 265.618 1.00 0.00 0

ATOM 4229 N3 c c 48 25.448 135.453 263.416 1.00 0.00 N

ATOM 4230 C4 c c 48 25.078 135.701 262.149 1.00 0.00 c

ATOM 4231 N4 c c 48 25.753 135.121 261.128 1.00 0.00 N

ATOM 4232 C5 c c 48 24.009 136.566 261.849 1.00 0.00 C

ATOM 4233 C6 c c 48 23.392 137.152 262.861 1.00 0.00 C

HETATM 4234 P 5MC c 49 22.463 140.580 268.527 1.00 0.00 P

HETATM 4235 OlP 5MC c 49 22.664 139.874 269.819 1.00 0.00 0

HETATM 4236 02P 5MC c 49 23.488 141.541 268.042 1.00 0.00 0

HETATM 4237 05* 5MC c 49 21.107 141.446 268.609 1.00 0.00 0

HETATM 4238 C5* 5MC c 49 19.843 140.837 268.816 1.00 0.00 c

HETATM 4239 C4* 5MC c 49 18.795 141.922 269.028 1.00 0.00 c

HETATM 4240 04* 5MC c 49 19.006 142.523 270.335 1.00 0.00 0

HETATM 4241 C3* 5MC c 49 19.012 143.091 268.083 1.00 0.00 c

HETATM 4242 03* 5MC c 49 18.400 142.829 266.847 1.00 0.00 0

HETATM 4243 C2* 5MC c 49 18.344 144.216 268.829 1.00 0.00 c

HETATM 4244 02* 5MC c 49 16.940 144.066 268.731 1.00 0.00 0

HETATM 4245 Cl* 5MC c 49 18.828 143.938 270.248 1.00 0.00 c

HETATM 4246 Nl 5MC c 49 20.108 144.622 270.584 1.00 0.00 N

HETATM 4247 C2 5MC c 49 20.109 146.041 270.720 1.00 0.00 c

HETATM 4248 02 5MC c 49 19.028 146.678 270.603 1.00 0.00 0

HETATM 4249 N3 5MC c 49 21.276 146.685 270.973 1.00 0.00 N

HETATM 4250 C4 5MC c 49 22.413 145.995 271.125 1.00 0.00 c

HETATM 4251 N4 5MC c 49 23.532 146.689 271.392 1.00 0.00 N

HETATM 4252 C5 5MC c 49 22.452 144.568 271.013 1.00 0.00 C

HETATM 4253 C6 5MC c 49 21.282 143.919 270.741 1.00 0.00 C

HETATM 4254 CM5 5MC c 49 23.766 143.870 271.200 1.00 0.00 c

ATOM 4255 P u c 50 18.987 143.518 265.510 1.00 0.00 P

ATOM 4256 OlP u c 50 18.351 142.831 264.384 1.00 0.00 0

ATOM 4257 02P u c 50 20.494 143.637 265.607 1.00 0.00 0

ATOM 4258 05* u c 50 18.482 145.027 265.519 1.00 0.00 0

ATOM 4259 C5* u c 50 17.118 145.360 265.768 1.00 0.00 c

ATOM 4260 C4* u c 50 16.937 146.868 265.780 1.00 0.00 c

ATOM 4261 04* u c 50 17.359 147.406 267.066 1.00 0.00 0

ATOM 4262 C3* u c 50 17.761 147.681 264.785 1.00 0.00 c

ATOM 4263 03* u c 50 17.133 147.757 263.521 1.00 0.00 0

ATOM 4264 C2* u c 50 17.696 149.051 265.429 1.00 0.00 c

ATOM 4265 02* u c 50 16.393 149.574 265.296 1.00 0.00 0

ATOM 4266 Cl* u c 50 17.934 148.678 266.882 1.00 0.00 c

ATOM 4267 Nl u c 50 19.359 148.588 267.202 1.00 0.00 N

ATOM 4268 C2 u c 50 20.034 149.780 267.391 1.00 0.00 c

ATOM 4269 02 u c 50 19.507 150.878 267.218 1.00 0.00 0

ATOM 4270 N3 u c 50 21.339 149.656 267.797 1.00 0.00 N

ATOM 4271 C4 u c 50 22.024 148.496 268.010 1.00 0.00 c

ATOM 4272 04 u c 50 23.206 148.555 268.370 1.00 0.00 0

ATOM 4273 C5 u c 50 21.268 147.291 267.744 1.00 0.00 c

ATOM 4274 C6 u c 50 . 19.995 147.382 267.348 1.00 0.00 c

ATOM 4275 P G c 51 18.029 147.876 262.193 1.00 0.00 P

ATOM 4276 OlP G c 51 17.115 147.508 261.112 1.00 0.00 0

ATOM 4277 02P G c 51 19.309 147.132 262.347 1.00 0.00 0

ATOM 4278 05* G c 51 18.419 149.407 262.154 1.00 0.00 0

ATOM 4279 C5* G c 51 17.466 150.409 262.473 1.00 0.00 c

ATOM 4280 C4* G c 51 18.136 151.765 262.491 1.00 0.00 c

ATOM 4281 04* G c 51 18.672 152.036 263.816 1.00 0.00 0

ATOM 4282 C3* G c 51 19.314 151.932 261.538 1.00 0.00 c

ATOM 4283 03* G c 51 18.889 152.347 260.240 1.00 0.00 0

ATOM 4284 C2* G c 51 20.115 153.026 262.217 1.00 0.00 c

ATOM 4285 02* G c 51 19.530 154.266 262.031 1.00 0.00 0

ATOM 4286 Cl* G c 51 19.926 152.681 263.697 1.00 0.00 c

ATOM 4287 N9 G c 51 20.985 151.782 264.133 1.00 0.00 N

ATOM 4288 C8 G c 51 20.995 150.408 264.096 1.00 0.00 c

ATOM 4289 N7 G c 51 22.137 149.895 264.488 1.00 0.00 N

ATOM 4290 C5 G c 51 22.920 150.999 264.811 1.00 0.00 C

ATOM 4291 C6 G c 51 24.244 151.074 265.278 1.00 0.00 C

ATOM 4292 06 G c 51 25.035 150.138 265.528 1.00 0.00 0

ATOM 4293 Nl G c 51 24.646 152.390 265.468 1.00 0.00 N

ATOM 4294 C2 G c 51 23.868 153.492 265.238 1.00 0.00 c

ATOM 4295 N2 G c 51 24.435 154.679 265.477 1.00 0.00 N

ATOM 4296 N3 G c 51 22.622 153.436 264.810 1.00 0.00 N

ATOM 4297 C4 G c 51 22.216 152.169 264.619 1.00 0.00 C

ATOM 4298 P U c 52 19.800 152.009 258.932 1.00 0.00 P

ATOM 4299 OlP U c 52 19.021 152.389 257.735 1.00 0.00 0

ATOM 4300 02P u c 52 20.336 150.632 259.022 1.00 0.00 0

ATOM 4301 05* u c 52 21.012 153.008 259.096 1.00 0.00 0

ATOM 4302 C5* u c 52 20.785 154.399 259.068 1.00 0.00 c

^{• '} - ^'ATOM ^'4303 C4* u c ^■52 ^• -22.005- 155.124 259.549 1.00 0.00 c

Appendix 1 — 63 of 372 o PUPUPUZUPZUPUUO.PPPUUPUPUPUZUZUUPZUZZUZUZUUUUPPUUPUUPPUPO-PPZUZUUUPPUUPUUPPUPQ.PPO-PPPUUPUP

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HNHωrn∞ ONrslNO ^ HOHwω ωHrnrnωQin OHrvJNinH tD^ HtOiΛHO^HOI∞ o^ootOMr^ H OrHco^rsj^iOcoLorπ^rH^ Hcorr otoOr^ooLor^ro

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Or rHrM orn ^cnσir ^ototoc co o^cnrMrMr rMoor ro H HcnrH^^ tooLotototo^cn ^^toocncnrnoooocntociOrMiocoLorπu-irncnooooorπo^m

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uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu

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ATOM 4565 C5 A c 64 24.553 153.169 269.136 1.00 0.00 c

ATOM 4566 C6 A c 64 23.958 151.940 268.876 1.00 0.00 c

ATOM 4567 N6 A c 64 24.545 150.777 269.139 1.00 0.00 N

ATOM 4568 Nl A c 64 22.724 151.943 268.330 1.00 0.00 N

ATOM 4569 C2 A c 64 22.147 153.115 268.061 1.00 0.00 c

ATOM 4570 N3 A c 64 22.610 154.339 268.261 1.00 0.00 N

ATOM 4571 C4 A c 64 23.831 154.287 268.809 1.00 0.00 c

ATOM 4572 P G c 65 24.003 157.628 273.787 1.00 0.00 P

ATOM 4573 oip G c 65 23.815 158.679 274.820 1.00 0.00 0

ATOM 4574 02P G c 65 25.062 156.613 273.975 1.00 0.00 0

ATOM 4575 05* G c 65 22.623 156.851 273.653 1.00 0.00 0

ATOM 4576 C5* G c 65 21.525 157.456 273.002 1.00 0.00 c

ATOM 4577 C4* G c 65 20.553 156.410 272.516 1.00 0.00 c

ATOM 4578 04* G c 65 21.134 155.667 271.420 1.00 0.00 0

ATOM 4579 C3* G c 65 20.114 155.309 273.472 1.00 0.00 c

ATOM 4580 03* G c 65 19.106 155.767 274.360 1.00 0.00 0

ATOM 4581 C2* G c 65 19.494 154.339 272.486 1.00 0.00 c

ATOM 4582 02* G c 65 18.262 154.804 272.003 1.00 0.00 0

ATOM 4583 Cl* G c 65 20.509 154.396 271.340 1.00 0.00 c

ATOM 4584 N9 G c 65 21.519 153.367 271.558 1.00 0.00 N

ATOM 4585 C8 G c 65 22.812 153.530 271.965 1.00 0.00 c

ATOM 4586 N7 G c 65 23.450 152.405 272.094 1.00 0.00 N

ATOM 4587 C5 G c 65 22.513 151.444 271.745 1.00 0.00 c

ATOM 4588 C6 G c 65 22.639 150.041 271.646 1.00 0.00 c

ATOM 4589 06 G c 65 23.633 149.333 271.890 1.00 0.00 0

ATOM 4590 Nl G c 65 21.452 149.455 271.210 1.00 0.00 N

ATOM 4591 C2 G c 65 20.297 150.146 270.902 1.00 0.00 c

ATOM 4592 N2 G c 65 19.251 149.426 270.488 1.00 0.00 N

ATOM 4593 N3 G c 65 20.178 151.449 270.988 1.00 0.00 N

ATOM 4594 C4 G c 65 21.320 152.028 271.414 1.00 0.00 c

ATOM 4595 P A c 66 18.915 155.056 275.797 1.00 0.00 P

ATOM 4596 OlP A c 66 17.967 155.867 276.594 1.00 0.00 0

ATOM 4597 02P A c 66 20.262 154.778 276.332 1.00 0.00 0

ATOM 4598 05* A c 66 18.214 153.672 275.444 1.00 0.00 0

ATOM 4599 C5* A c 66 16.906 153.650 274.903 1.00 0.00 c

ATOM 4600 C4* A c 66 16.518 152.242 274.555 1.00 0.00 c

ATOM 4601 04* A c 66 17.507 151.686 273.656 1.00 0.00 0

ATOM 4602 C3* A c 66 16.544 151.279 275.715 1.00 0.00 c

ATOM 4603 03* A c 66 15.366 151.412 276.491 1.00 0.00 0

ATOM 4604 C2* A c 66 16.629 149.948 274.986 1.00 0.00 c

ATOM 4605 02* A c 66 15.409 149.546 274.397 1.00 0.00 0

ATOM 4606 cl* A c 66 17.614 150.289 273.870 1.00 0.00 c

ATOM 4607 N9 A c 66 19.017 149.985 274.171 1.00 0.00 N

ATOM 4608 C8 A c 66 19.994 150.894 274.485 1.00 0.00 c

ATOM 4609 N7 A c 66 21.177 150.357 274.684 1.00 0.00 N

ATOM 4610 C5 A c 66 20.966 149.005 274.487 1.00 0.00 c

ATOM 4611 C6 A c 66 21.831 147.896 274.560 1.00 0.00 c

ATOM 4612 N6 A c 66 23.111 147.992 274.860 1.00 0.00 N

ATOM 4613 Nl A c 66 21.316 146.676 274.330 1.00 0.00 N

ATOM 4614 C2 A c 66 20.002 146.579 274.066 1.00 0.00 c

ATOM 4615 N3 A c 66 19.084 147.545 273.975 1.00 0.00 N

ATOM 4616 C4 A c 66 19.637 148.751 274.190 1.00 0.00 c

ATOM 4617 P A c 67 15.420 151.147 278.076 1.00 0.00 P

ATOM 4618 OlP A c 67 14.088 151.493 278.625 1.00 0.00 0

ATOM 4619 02P A c 67 16.640 151.773 278.657 1.00 0.00 0

ATOM 4620 05* A c 67 15.526 149.580 278.165 1.00 0.00 0

ATOM 4621 C5* A c 67 14.475 148.771 277.668 1.00 0.00 c

ATOM 4622 C4* A c 67 14.899 147.333 277.687 1.00 0.00 c

ATOM 4623 04* A c 67 16.003 147.190 276.762 1.00 0.00 0

ATOM 4624 C3* A c 67 15.505 146.904 279.007 1.00 0.00 c

ATOM 4625 03* A c 67 14.496 146.436 279.876 1.00 0.00 0

ATOM 4626 C2* A c 67 16.344 145.720 278.575 1.00 0.00 c

ATOM 4627 02* A c 67 15.500 144.614 278.302 1.00 0.00 0

ATOM 4628 Cl* A c 67 16.945 146.259 277.281 1.00 0.00 c

ATOM 4629 N9 A c 67 18.236 146.931 277.494 1.00 0.00 N

ATOM 4630 C8 A c 67 18.478 148.262 277.690 1.00 0.00 c

ATOM 4631 N7 A c 67 19.759 148.550 277.837 1.00 0.00 N

ATOM 4632 C5 A c 67 20.393 147.324 277.743 1.00 0.00 c

ATOM 4633 C6 A c 67 21.762 146.940 277.848 1.00 0.00 c

ATOM 4634 N6 A c 67 22.761 147.787 278.044 1.00 0.00 N

ATOM 4635 Nl A c 67 22.059 145.631 277.742 1.00 0.00 N

ATOM 4636 C2 A c 67 21.051 144.768 277.553 1.00 0.00 c

ATOM 4637 N3 A c 67 19.735 145.003 277.436 1.00 0.00 N

ATOM 4638 C4 A c 67 19.472 146.316 277.536 1.00 0.00 c

ATOM 4639 P U c 68 14.758 146.419 281.460 1.00 0.00 P

ATOM 4640 OlP U c 68 13.436 146.113 282.054 1.00 0.00 0

ATOM 4641 02P U c 68 15.531 147.619 281.911 1.00 0.00 0

ATOM 4642 05* U c 68 15.693 145.155 281.704 1.00 0.00 0

ATOM' 4643 C5* U c 68 15.265 143.861 281.366 1.00 0.00 c

ATOM 4644 C4* U c 68 16.401 142.902 281.554 1.00 0.00 c

ATOM 4645 04* u c 68 17.431 143.158 280.551 1.00 0.00 0

ATOM 4646 C3* u c 68 17.151 143.065 282.867 1.00 0.00 c

ATOM 4647 03* u c 68 16.454 142.389 283.899 1.00 0.00 0

ATOM 4648 C2* u c 68 18.461 142.363 282.536 1.00 0.00 c

ATOM 4649 02* u c 68 18.296 140.955 282.484 1.00 0.00 0

- ATOM 4650 ^•ci* u c 68 ^• 18.-705 142:886 -281.115 1.00 O.00 c

ATOM 4651 Nl u c 68 19.506 144.119 281.119 1.00 0.00 N

Appendix 1 — 67 of 372 ATOM 4652 C2 U C 68 20.874 143.941281.266 1.00 0.00 c

ATOM 4653 02 U C 68 21.385 142.824 281.383 1.00 0.00 0

ATOM 4654 N3 U C 68 21.616 145.093 281.274 1.00 0.00 N

ATOM 4655 C4 U C 68 21.148 146.385 281.157 1.00 0.00 c

ATOM 4656 04 u C 68 21.957 147.330 281.200 1.00 0.00 0

ATOM 4657 C5 u C 68 19.710 146.495 281.021 1.00 0.00 c

ATOM 4658 C6 u c 68 18.963 145.375 281.001 1.00 0.00 c

ATOM 4659 P u c 69 16.646 142.852 285.410 1.00 0.00 P

ATOM 4660 OlP u c 69 15.813 141.981 286.286 1.00 0.00 0

ATOM 4661 02P u c 69 16.465 144.311 285.418 1.00 0.00 0

ATOM 4662 05* u c 69 18.176 142.568 285.756 1.00 0.00 0

ATOM 4663 C5* u c 69 18.692 141.258 285.661 1.00 0.00 c

ATOM 4664 C4* u c 69 20.198 141.279 285.831 1.00 0.00 c

ATOM 4665 04* u c 69 20.831 141.896 284.671 1.00 0.00 0

ATOM 4666 C3* u c 69 20.699 142.098 287.004 1.00 0.00 - c

ATOM 4667 03* u c 69 20.602 141.302 288.186 1.00 0.00 0

ATOM 4668 C2* u c 69 22.142 142.367 286.597 1.00 0.00 c

ATOM 4669 02* u c 69 23.039 141.289 286.808 1.00 0.00 0

ATOM 4670 Cl* u c 69 21.983 142.584 285.096 1.00 0.00 c

ATOM 4671 Nl u c 69 21.828 144.006 284.789 1.00 0.00 N

ATOM 4672 C2 u c 69 22.982 144.762 284.786 1.00 0.00 c

ATOM 4673 02 u c 69 24.102 144.272 284.989 1.00 0.00 0

ATOM 4674 N3 u c 69 22.786 146.097 284.541 1.00 0.00 N

ATOM 4675 C4 u c 69 21.586 146.722 284.287 1.00 0.00 c

ATOM 4676 04 u c 69 21.566 147.933 284.087 1.00 0.00 0

ATOM 4677 C5 u c 69 20.446 145.859 284.289 1.00 0.00 c

ATOM 4678 C6 u c 69 20.605 144.564 284.534 1.00 0.00 c

ATOM 4679 P C c 70 20.466 142.006 289.631 1.00 0.00 P

ATOM 4680 OlP C c 70 20.014 140.925 290.576 1.00 0.00 0

ATOM 4681 02P C c 70 19.647 143.243 289.492 1.00 0.00 0

ATOM 4682 05* C c 70 21.961 142.447 289.949 1.00 0.00 0

ATOM 4683 C5* c c 70 22.948 141.463 290.240 1.00 0.00 c

ATOM 4684 C4* c c 70 24.327 142.081 290.226 1.00 0.00 c

ATOM 4685 04* c c 70 24.647 142.598 288.902 1.00 0.00 0

ATOM 4686 C3* c c 70 24.552 143.279 291.123 1.00 0.00 c

ATOM 4687 03* c c 70 24.712 142.852 292.465 1.00 0.00 0

ATOM 4688 C2* c c 70 25.851 143.813 290.531 1.00 0.00 . c

ATOM 4689 02* c c 70 26.989 143.019 290.846 1.00 0.00 0

ATOM 4690 ci* c c 70 25.545 143.682 289.039 1.00 0.00 c

ATOM 4691 Nl c c 70 24.892 144.879 288.501 1.00 0.00 N

ATOM 4692 C2 c c 70 25.696 145.941 288.132 1.00 0.00 c

ATOM 4693 02 c c 70 26.920 145.815 288.267 1.00 0.00 0

ATOM 4694 N3 c c 70 25.136 147.073 287.641 1.00 0.00 N

ATOM 4695 C4 c c 70 23.806 147.155 287.511 1.00 0.00 c

ATOM 4696 N4 c c 70 23.287 148.299 287.012 1.00 0.00 N

ATOM 4697 C5 c c 70 22.948 146.069 287.880 1.00 0.00 c

ATOM 4698 C6 c c 70 23.530 144.957 288.365 1.00 0.00 c

ATOM 4699 P G c 71 24.394 143.863 293.685 1.00 0.00 P

ATOM 4700 oip G c 71 24.509 143.022 294.908 1.00 0.00 0

ATOM 4701 02P G c 71 23.129 144.584 293.417 1.00 0.00 0

ATOM 4702 05* G c 71 25.556 144.964 293.615 1.00 0.00 0

ATOM 4703 C5* G c 71 26.866 144.695 294.113 1.00 0.00 c

ATOM 4704 C4* G c 71 27.841 145.792 293.718 1.00 0.00 c

ATOM 4705 04* G c 71 27.880 145.944 292.270 1.00 0.00 0

ATOM 4706 C3* G c 71 27.588 147.211 294.219 1.00 0.00 c

ATOM 4707 03* G c 71 28.050 147.428 295.551 1.00 0.00 0

ATOM 4708 C2* G c 71 28.454 148.005 293.257 1.00 0.00 c

ATOM 4709 02* G c 71 29.825 147.863 293.537 1.00 0.00 0

ATOM 4710 Cl* G c 71 28.126 147.307 291.940 1.00 0.00 c

ATOM 4711 N9 G c 71 26.910 147.883 291.369 1.00 0.00 N

ATOM 4712 C8 G c 71 25.632 147.390 291.453 1.00 0.00 c

ATOM 4713 N7 G c 71 24.752 148.151 290.859 1.00 0.00 N

ATOM 4714 C5 G c 71 25.497 149.202 290.343 1.00 0.00 c

ATOM 4715 C6 G c 71 25.093 150.338 289.589 1.00 0.00 c

ATOM 4716 06 G c 71 23.947 150.663 289.214 1.00 0.00 0

ATOM 4717 Nl G c 71 26.181 151.150 289.277 1.00 0.00 N

ATOM 4718 C2 G c 71 27.477 150.905 289.648 1.00 0.00 c

ATOM 4719 N2 G c 71 28.387 151.809 289.258 1.00 0.00 N

ATOM 4720 N3 G c 71 27.859 149.860 290.346 1.00 0.00 N

ATOM 4721 C4 G c 71 26.830 149.053 290.654 1.00 0.00 c

ATOM 4722 P C c 72 27.579 148.745 296.346 1.00 0.00 P

ATOM 4723 oip C c 72 28.421 148.890 297.554 1.00 0.00 0

ATOM 4724 02P C c 72 26.099 148.702 296.483 1.00 0.00 0

ATOM 4725 05* C c 72 27.964 149.945 295.382 1.00 0.00 0

ATOM 4726 C5* C c 72 29.221 150.577 295.506 1.00 0.00 c

ATOM 4727 C4* C c 72 29.178 151.924 294.854 1.00 0.00 c

ATOM 4728 04* C c 72 28.683 151.755 293.503 1.00 0.00 0

ATOM 4729 C3* C c 72 28.184 152.906 295.442 1.00 0.00 c

ATOM 4730 03* C c 72 28.689 153.538 296.604 1.00 0.00 0

ATOM 4731 C2* C c 72 28.022 153.885 294.290 1.00 0.00 c

ATOM 4732 02* C c 72 29.108 154.778 294.110 1.00 0.00 0

ATOM 4733 Cl* C c 72 27.980 152.919 293.112 1.00 0.00 c

ATOM 4734 Nl C c 72 26.603 152.544 292.789 1.00 0.00 N

ATOM 4735 C2 C c 72 25.865 153.412 291.997 1.00 0.00 c

ATOM 4736 02 C c 72 26.401 154.475 291.622 1.00 0.00 0

ATOM 4737 N3 C c 72 24.596 153.086 291.660 1.00 0.00 N

ATOM 4738 C4 C c 72 24.069 151.939 292.097 1.00 0.00 c

Appendix 1 — 68 of 372 ATOM 4739 N4 C C 72 22.817 151.647 291.737 1.00 0.00 N

ATOM 4740 C5 C C 72 24.806 151.038 292.924 1.00 0.00 c

ATOM 4741 C6 C C 72 26.057 151.377 293.242 1.00 0.00 c

ATOM 4742 P A C 73 27.640 154.178 297.310 1.00 0.00 P

ATOM 4743 OlP A c 73 28.690 154.566 298.281 1.00 0.00 0

ATOM 4744 02P A c 73 26.729 153.052 297.637 1.00 0.00 0

ATOM 4745 05* A c 73 26.795 155.480 296.952 1.00 0.00 0

ATOM 4746 C5* A c 73 27.456 156.724 296.777 1.00 0.00 c

ATOM 4747 C4* A c 73 26.475 157.794 296.387 1.00 0.00 c

ATOM 4748 04* A c 73 25.860 157.442 295.124 1.00 0.00 0

ATOM 4749 C3* A c 73 25.285 157.968 297.311 1.00 0.00 c

ATOM 4750 03* A c 73 25.617 158.760 298.441 1.00 0.00 0

ATOM 4751 C2* A c 73 24.309 158.696 296.403 1.00 0.00 c

ATOM 4752 02* A c 73 24.630 160.064 296.273 1.00 0.00 0

ATOM 4753 Cl* A c 73 24.533 157.945 295.086 1.00 0.00 c

ATOM 4754 N9 A c 73 23.624 156.806 294.952 1.00 0.00 N

ATOM 4755 C8 A c 73 23.901 155.484 295.183 1.00 0.00 c

ATOM 4756 N7 A c 73 22.873 154.692 295.009 1.00 0.00 N

ATOM 4757 C5 A c 73 21.850 155.549 294.631 1.00 0.00 c

ATOM 4758 C6 A c 73 20.502 155.325 294.302 1.00 0.00 c

ATOM 4759 N6 A c 73 19.931 154.119 294.312 1.00 0.00 N

ATOM 4760 Nl A c 73 19.751 156.397 293.957 1.00 0.00 N

ATOM 4761 C2 A c 73 20.328 157.608 293.953 1.00 0.00 c

ATOM 4762 N3 A c 73 21.584 157.945 294.245 1.00 0.00 N

ATOM 4763 C4 A c 73 22.301 156.854 294.583 1.00 0.00 c

ATOM 4764 P C c 74 24.954 158.300 299.815 1.00 0.00 P

ATOM 4765 OlP C c 74 24.776 156.792 299.645 1.00 0.00 0

ATOM 4766 02P c c 74 23.740 159.189 300.091 1.00 0.00 0

ATOM 4767 05* c c 74 26.075 158.557 300.943 1.00 0.00 0

ATOM 4768 C5* c c 74 26.823 157.453 301.481 1.00 0.00 c

ATOM 4769 C4* c c 74 28.301 157.781 301.553 1.00 0.00 c

ATOM 4770 04* c c 74 28.873 157.960 300.223 1.00 0.00 0

ATOM 4771 C3* c c 74 28.723 159.016 302.330 1.00 0.00 c

ATOM 4772 03* c c 74 28.807 158.615 303.718 1.00 0.00 0

ATOM 4773 C2* c c 74 30.122 159.257 301.779 1.00 0.00 c

ATOM 4774 02* c c 74 30.982 158.296 302.347 1.00 0.00 0

ATOM 4775 Cl* c c 74 29.976 158.843 300.304 1.00 0.00 c

ATOM 4776 Nl c c 74 29.889 159.847 299.232 1.00 0.00 N

ATOM 4777 C2 c c 74 31.047 160.509 298.805 1.00 0.00 c

ATOM 4778 02 c c 74 32.123 160.237 299.359 1.00 0.00 0

ATOM 4779 N3 c c 74 30.964 161.420 297.811 1.00 0.00 N

ATOM 4780 C4 c c 74 29.786 161.691 297.248 1.00 0.00 c

ATOM 4781 N4 c c 74 29.751 162.596 296.268 1.00 0.00 N

ATOM 4782 C5 c c 74 28.590 161.022 297.655 1.00 0.00 c

ATOM 4783 C6 c c 74 28.688 160.120 298.637 1.00 0.00 c

ATOM 4784 P c c 75 29.257 159.585 304.427 1.00 0.00 P

ATOM 4785 OIP c c 75 29.751 158.819 305.598 1.00 0.00 0

ATOM 4786 02P c c 75 27.845 160.022 304.390 1.00 0.00 0

ATOM 4787 05* c c 75 30.161 160.890 304.579 1.00 0.00 0

ATOM 4788 C5* c c 75 31.225 160.944 305.584 1.00 0.00 c

ATOM 4789 C4* c c 75 31.809 162.347 305.785 1.00 0.00 c

ATOM 4790 04* c c 75 32.464 162.786 304.568 1.00 0.00 0

ATOM 4791 C3* c c 75 30.858 163.479 306.131 1.00 0.00 c

ATOM 4792 03* c c 75 30.531 163.462 307.503 1.00 0.00 0

ATOM 4793 C2* c c 75 31.648 164.708 305.717 1.00 0.00 c

ATOM 4794 02* c c 75 32.603 164.992 306.728 1.00 0.00 0

ATOM 4795 Cl* c c 75 32.357 164.187 304.462 1.00 0.00 c

ATOM 4796 Nl c c 75 31.679 164.405 303.199 1.00 0.00 N

ATOM 4797 C2 c c 75 32.317 165.208 302.269 1.00 0.00 c

ATOM 4798 02 c c 75 33.396 165.728 302.581 1.00 0.00 0

ATOM 4799 N3 c c 75 31.736 165.440 301.077 1.00 0.00 N

ATOM 4800 C4 c c 75 30.557 164.891 300.797 1.00 0.00 c

ATOM 4801 N4 c c 75 30.031 165.128 299.596 1.00 0.00 N

ATOM 4802 C5 c c 75 29.896 164.024 301.715 1.00 0.00 c

ATOM 4803 C6 c c 75 30.491 163.806 302.893 1.00 0.00 c

ATOM 4804 P A c 76 29.452 163.223 308.187 1.00 0.00 P

ATOM 4805 OlP A c 76 30.073 162.737 309.445 1.00 0.00 0

ATOM 4806 02P A c 76 28.545 162.340 307.454 1.00 0.00 0

ATOM 4807 05* A c 76 28.385 164.387 308.346 1.00 0.00 0

ATOM 4808 C5* A c 76 28.438 165.196 309.538 1.00 0.00 c

ATOM 4809 C4* A c 76 28.534 166.644 309.114 1.00 0.00 c

ATOM 4810 04* A c 76 27.768 167.477 310.012 1.00 0.00 0

ATOM 4811 C3* A c 76 29.916 167.224 309.129 1.00 0.00 c

ATOM 4812 03* A c 76 30.455 166.736 307.928 1.00 0.00 0

ATOM 4813 C2* A c 76 29.636 168.728 309.230 1.00 0.00 c

ATOM 4814 02* A c 76 29.273 169.076 307.820 1.00 0.00 0

ATOM 4815 Cl* A c 76 28.368 168.760 310.089 1.00 0.00 c

ATOM 4816 N9 A c 76 28.446 169.177 311.472 1.00 0.00 N

ATOM 4817 C8 A c 76 28.750 168.437 312.583 1.00 0.00 c

ATOM 4818 N7 A c 76 28.725 169.128 313.698 1.00 0.00 N

ATOM 4819 C5 A c 76 28.375 170.405 313.287 1.00 0.00 c

ATOM 4820 C6 A c 76 28.192 171.604 313.987 1.00 0.00 c

ATOM 4821 N6 A c 76 28.314 171.712 315.314 1.00 0.00 N

ATOM 4822 Nl A c 76 27.817 172.686 313.284 1.00 0.00 N

ATOM 4823 C2 A c 76 27.672 172.578 311.959 1.00 0.00 c

-ATOM 4824 N3 ^' A c 76 27.834 171:514 311.184 1.-00 0.00 N

ATOM 4825 C4 A c 76 28.174 170.443 311.923 1.00 0.00 c

Appendix 1 — 69 of 372 o PO.PPPUUPUPUPUZUPZUPUUO-PPPUUPUPUPUZUPZUZUUQ-PPPUUPUPUPUZUPZUZUUQ-PPPUUPUPUPUZUZUUPZUZZUO-P

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COrHrHrHrHHrHrHrHHrHrHrHrHrHrHrHrHrHrHtHrHrvir.Jr^r^rvlr-Jr^rHJr>Jrvlr^rvJr₁jrir^rsir~irirjrviro

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<333333333333333333333UUUUUUUUUUUUUυUUUUUUUUUUUUUUUUUUUUUUUUUUOOUOUUUUI3UUUUl)l3l3l3l3UUUUU33

ATOM 4913 02P u D 5 67.570 121.471 275.566 1.00 0.00 0

ATOM 4914 05* u D 5 66.427 120.893 277.828 1.00 0.00 0

ATOM 4915 C5* u D 5 66.024 119.728 278.566 1.00 0.00 C

ATOM 4916 C4* u D 5 64.509 119.688 278.548 1.00 0.00 c

ATOM 4917 04* u D 5 63.988 120.942 278.981 1.00 0.00 0

ATOM 4918 C3* u D 5 63.882 119.470 277.161 1.00 0.00 c

ATOM 4919 03* u D 5 63.874 118.106 276.778 1.00 0.00 0

ATOM 4920 C2* u D 5 62.486 120.063 277.361 1.00 0.00 c

ATOM 4921 02* u D 5 61.713 119.057 277.995 1.00 0.00 0

ATOM 4922 Cl* u D 5 62.767 121.227 278.298 1.00 0.00 c

ATOM 4923 Nl u D 5 62.826 122.479 277.515 1.00 0.00 N

ATOM 4924 C2 u D 5 61.622 123.146 277.367 1.00 0.00 c

ATOM 4925 02 u D 5 60.580 122.694 277.872 1.00 0.00 0

ATOM 4926 N3 u D 5 61.576 124.311 276.655 1.00 0.00 N

ATOM 4927 C4 u D 5 62.725 124.822 276.090 1.00 0.00 c

ATOM 4928 04 u D 5 62.602 125.910 275.442 1.00 0.00 0

ATOM 4929 C5 u D 5 63.958 124.134 276.242 1.00 0.00 c

ATOM 4930 C6 u D 5 63.954 122.993 276.946 1.00 0.00 c

ATOM 4931 P G D 6 63.308 117.466 275.428 1.00 0.00 P

ATOM 4932 OlP G D 6 63.381 115.964 275.501 1.00 0.00 0

ATOM 4933 02P G D 6 64.161 118.005 274.347 1.00 0.00 0

ATOM 4934 05* G D 6 61.781 117.911 275.349 1.00 0.00 0

ATOM 4935 C5* G D 6 60.801 116.841 275.279 1.00 0.00 c

ATOM 4936 C4* G D 6 59.462 117.412 275.675 1.00 0.00 c

ATOM 4937 04* G D 6 59.615 118.719 276.212 1.00 0.00 0

ATOM 4938 C3* G D 6 58.506 117.611 274.504 1.00 0.00 c

ATOM 4939 03* G D 6 57.844 116.392 274.123 1.00 0.00 0

ATOM 4940 C2* G D 6 57.550 118.674 275.033 1.00 0.00 c

ATOM 4941 02* G D 6 56.589 117.988 275.847 1.00 0.00 0

ATOM 4942 Cl* G D 6 58.490 119.520 275.857 1.00 0.00 c

ATOM 4943 N9 G D 6 58.901 120.687 275.051 1.00 0.00 N

ATOM 4944 C8 G D 6 60.140 120.997 274.597 1.00 0.00 c

ATOM 4945 N7 G D 6 60.198 122.103 273.892 1.00 0.00 N

ATOM 4946 C5 G D 6 58.876 122.554 273.892 1.00 0.00 c

ATOM 4947 C6 G D 6 58.271 123.699 273.307 1.00 0.00 c

ATOM 4948 06 G D 6 58.825 124.580 272.641 1.00 0.00 0

ATOM 4949 Nl' G D 6 56.928 123.799 273.526 1.00 0.00 N

ATOM 4950 C2 G D 6 56.224 122.874 274.249 1.00 0.00 c

ATOM 4951 N2 G D 6 54.912 123.120 274.372 1.00 0.00 N

ATOM 4952 N3 G D 6 56.740 121.789 274.820 1.00 0.00 N

ATOM 4953 C4 G D 6 58.066 121.686 274.599 1.00 0.00 c

ATOM 4954 P A D 7 58.188 115.928 272.608 1.00 0.00 P

ATOM 4955 OlP A D 7 58.407 114.451 272.551 1.00 0.00 0

ATOM 4956 02P A D 7 59.421 116.714 272.307 1.00 0.00 0

ATOM 4957 05* A D 7 56.876 116.390 271.823 1.00 0.00 0

ATOM 4958 C5* A D 7 55.660 116.495 272.610 1.00 0.00 c

ATOM 4959 C4* A D 7 54.730 117.433 271.858 1.00 0.00 c

ATOM 4960 04* A D 7 55.229 118.763 271.973 1.00 0.00 0

ATOM 4961 C3* A D 7 54.621 117.145 270.353 1.00 0.00 c

ATOM 4962 03* A D 7 53.298 117.446 269.870 1.00 0.00 0

ATOM 4963 C2* A D 7 55.614 118.135 269.762 1.00 0.00 c

ATOM 4964 02* A D 7 55.297 118.370 268.416 1.00 0.00 0

ATOM 4965 ci* A D 7 55.450 119.319 270.673 1.00 0.00 c

ATOM 4966 N9 A D 7 56.635 120.178 270.603 1.00 0.00 N

ATOM 4967 C8 A D 7 57.945 119.878 270.844 1.00 0.00 c

ATOM 4968 N7 A D 7 58.770 120.887 270.682 1.00 0.00 N

ATOM 4969 C5 A D 7 57.942 121.940 270.308 1.00 0.00 c

ATOM 4970 C6 A D 7 58.216 123.293 269.994 1.00 0.00 c

ATOM 4971 N6 A D 7 59.411 123.835 270.005 1.00 0.00 N

ATOM 4972 Nl A D 7 57.126 124.045 269.663 1.00 0.00 N

ATOM 4973 C2 A D 7 55.869 123.517 269.646 1.00 0.00 c

ATOM 4974 N3 A D 7 55.539 122.253 269.932 1.00 0.00 N

ATOM 4975 C4 A D 7 56.630 121.523 270.252 1.00 0.00 c

HETATM 4976 Nl 4SU D 8 52.722 113.480 266.990 1.00 0.00 N

HETATM 4977 C2 4SU D 8 53.228 112.194 267.026 1.00 0.00 c

HETATM 4978 N3 4SU D 8 53.243 111.611 268.268 1.00 0.00 N

HETATM 4979 C4 4SU D 8 52.811 112.166 269.452 1.00 0.00 c

HETATM 4980 C5 4SU D 8 52.303 113.502 269.339 1.00 0.00 c

HETATM 4981 C6 4SU D 8 52.275 114.100 268.140 1.00 0.00 c

HETATM 4982 02 4SU D 8 53.632 111.616 266.038 1.00 0.00 0

HETATM 4983 S4 4SU D 8 52.887 111.310 270.890 1.00 0.00 s

HETATM 4984 Cl* 4SU D 8 52.674 114.154 265.682 1.00 0.00 c

HETATM 4985 C2* 4SU D 8 51.322 114.027 264.981 1.00 0.00 c

HETATM 4986 02* 4SU D 8 51.527 113.963 263.586 1.00 0.00 0

HETATM 4987 C3* 4SU D 8 50.638 115.312 265.428 1.00 0.00 c

HETATM 4988 C4* 4SU D 8 51.784 116.312 265.432 1.00 0.00 c

HETATM 4989 03* 4SU D 8 49.602 115.716 264.535 1.00 0.00 0

HETATM 4990 04* 4SU D 8 52.924 115.536 265.881 1.00 0.00 0

HETATM 4991 C5* 4SU D 8 51.610 117.499 266.351 1.00 0.00 c

HETATM 4992 05* 4SU D 8 51.261 117.054 267.675 1.00 0.00 0

HETATM 4993 P 4SU D 8 51.664 117.894 268.965 1.00 0.00 P

HETATM 4994 OlP 4SU D 8 50.949 119.191 268.910 1.00 0.00 0

HETATM 4995 02P 4SU D 8 51.509 117.023 270.156 1.00 0.00 0

ATOM 4996 P A D 9 48.749 116.638 265.350 1.00 0.00 P

ATOM 4997 OlP A D 9 48.062 117.959 265.239 1.00 0.00 0

ATOM 4998 02P A D 9 48.612 ^"115.840 266:600 ^"1.00 ^"0.00 0

ATOM 4999 05* A D 9 48.291 115.708 264.140 1.00 0.00 0

Appendix 1 — 71 of372 ATOM 5000 C5* A D 9 47.917 116.260 262.855 1.00 0.00 c

ATOM 5001 C4* A D 9 46.816 115.424 262.240 1.00 0.00 c

ATOM 5002 04* A D 9 47.294 114.057 262.136 1.00 0.00 0

ATOM 5003 C3* A D 9 45.541 115.373 263.071 1.00 0.00 c

ATOM 5004 03* A D 9 44.412 115.285 262.202 1.00 0.00 0

ATOM 5005 C2* A D 9 45.712 114.098 263.893 1.00 0.00 c

ATOM 5006 02* A D 9 44.489 113.501 264.268 1.00 0.00 0

ATOM 5007 Cl* A D 9 46.515 113.202 262.946 1.00 0.00 c

ATOM 5008 N9 A D 9 47.429 112.304 263.657 1.00 0.00 N

ATOM 5009 C8 A D 9 47.835 112.399 264.967 1.00 0.00 c

ATOM 5010 N7 A D 9 48.644 111.440 265.344 1.00 0.00 N

ATOM 5011 C5 A D 9 48.789 110.659 264.207 1.00 0.00 c

ATOM 5012 C6 A D 9 49.518 109.486 263.958 1.00 0.00 c

ATOM 5013 N6 A D 9 50.275 108.876 264.870 1.00 0.00 N

ATOM 5014 Nl A D 9 49.448 108.954 262.719 1.00 0.00 N

ATOM 5015 C2 A D 9 48.698 109.573 261.801 1.00 0.00 c

ATOM 5016 N3 A D 9 47.969 110.681 261.912 1.00 0.00 N

ATOM 5017 C4 A D 9 48.054 111.183 263.159 1.00 0.00 c

ATOM 5018 P A D 10 43.433 116.552 262.028 1.00 0.00 P

ATOM 5019 OlP A D 10 42.377 116.197 261.052 1.00 0.00 0

ATOM 5020 02P A D 10 44.269 117.759 261.791 1.00 0.00 0

ATOM 5021 05* A D 10 42.720 116.696 263.444 1.00 0.00 0

ATOM 5022 C5* A D 10 41.914 117.851 263.739 1.00 0.00 c

ATOM 5023 C4* A D 10 40.962 117.552 264.872 1.00 0.00 c

ATOM 5024 04* A D 10 40.090 116.467 264.475 1.00 0.00 0

ATOM 5025 C3* A D 10 41.603 117.084 266.169 1.00 0.00 c

ATOM 5026 03* A D 10 41.986 118.188 266.978 1.00 0.00 0

ATOM 5027 C2* A D 10 40.498 116.257 266.816 1.00 0.00 c

ATOM 5028 02* A D 10 39.556 117.029 267.534 1.00 0.00 0

ATOM 5029 Cl* A D 10 39.816 115.645 265.594 1.00 0.00 c

ATOM 5030 N9 A D 10 40.313 114.308 265.303 1.00 0.00 N

ATOM 5031 C8 A D 10 40.897 113.837 264.152 1.00 0.00 c

ATOM 5032 N7 A D 10 41.229 112.572 264.209 1.00 0.00 N

ATOM 5033 C5 A D 10 40.842 112.184 265.483 1.00 0.00 c

ATOM 5034 C6 A D 10 40.919 110.961 266.165 1.00 0.00 c

ATOM 5035 N6 A D 10 41.431 109.849 265.629 1.00 0.00 N

ATOM 5036 Nl A D 10 40.449 110.914 267.430 1.00 0.00 N

ATOM 5037 C2 A D 10 39.932 112.032 267.963 1.00 0.00 c

ATOM 5038 N3 A D 10 39.800 113.239 267.422 1.00 0.00 N

ATOM 5039 C4 A D 10 40.280 113.246 266.170 1.00 0.00 c

ATOM 5040 P C D 11 43.424 118.189 267.693 1.00 0.00 P

ATOM 5041 OlP C D 11 43.677 119.577 268.163 1.00 0.00 0

ATOM 5042 02P C D 11 44.389 117.533 266.768 1.00 0.00 0

ATOM 5043 05* C D 11 43.235 117.252 268.968 1.00 0.00 0

ATOM 5044 C5* c D 11 42.403 117.661 270.071 1.00 0.00 c

ATOM 5045 C4* c D 11 42.134 116.486 270.980 1.00 0.00 c

ATOM 5046 04* c D 11 41.473 115.445 270.214 1.00 0.00 0

ATOM 5047 C3* c D 11 43.359 115.800 271.566 1.00 0.00 c

ATOM 5048 03* c D 11 43.799 116.407 272.772 1.00 0.00 0

ATOM 5049 C2* c D 11 42.860 114.389 271.836 1.00 0.00 c

ATOM 5050 02* c D 11 42.173 114.297 273.067 1.00 0.00 0

ATOM 5051 Cl* c D 11 41.897 114.171 270.671 1.00 0.00 c

ATOM 5052 Nl c D 11 42.550 113.464 269.560 1.00 0.00 N

ATOM 5053 C2 c D 11 42.798 112.094 269.693 1.00 0.00 c

ATOM 5054 02 c D 11 42.436 111.517 270.730 1.00 0.00 0

ATOM 5055 N3 c D 11 43.420 111.431 268.691 1.00 0.00 N

ATOM 5056 C4 c D 11 43.790 112.087 267.590 1.00 0.00 c

ATOM 5057 N4 c D 11 44.410 111.397 266.633 1.00 0.00 N

ATOM 5058 C5 c D 11 , 43.540 113.482 267.422 1.00 0.00 c

ATOM 5059 C6 c D 11 42.924 114.124 268.423 1.00 0.00 c

ATOM 5060 P A D 12 45.181 115.925 273.446 1.00 0.00 P

ATOM 5061 OlP A D 12 45.233 116.507 274.814 1.00 0.00 0

ATOM 5062 02P A D 12 46.280 116.202 272.481 1.00 0.00 0

ATOM 5063 05* A D 12 45.039 114.340 273.576 1.00 0.00 0

ATOM 5064 C5* A D 12 44.605 113.731 274.807 1.00 0.00 c

ATOM 5065 C4* A D 12 45.110 112.308 274.898 1.00 0.00 c

ATOM 5066 04* A D 12 44.551 111.524 273.814 1.00 0.00 0

ATOM 5067 C3* A D 12 46.616 112.113 274.788 1.00 0.00 c

ATOM 5068 03* A D 12 47.232 112.259 276.067 1.00 0.00 0

ATOM 5069 C2* A D 12 46.729 110.677 274.285 1.00 0.00 c

ATOM 5070 02* A D 12 46.645 109.741 275.344 1.00 0.00 0

ATOM 5071 Cl* A D 12 45.485 110.547 273.402 1.00 0.00 c

ATOM 5072 N9 A D 12 45.744 110.739 271.976 1.00 0.00 N

ATOM 5073 C8 A D 12 45.579 111.887 271.246 1.00 0.00 c

ATOM 5074 N7 A D 12 45.875 111.753 269.977 1.00 0.00 N

ATOM 5075 C5 A D 12 46.263 110.427 269.862 1.00 0.00 c

ATOM 5076 C6 A D 12 46.691 109.658 268.767 1.00 0.00 c

ATOM 5077 N6 A D 12 46.803 110.132 267.525 1.00 0.00 N

ATOM 5078 Nl A D 12 47.007 108.363 268.992 1.00 0.00 N

ATOM 5079 C2 A D 12 46.895 107.885 270.237 1.00 0.00 c

ATOM 5080 N3 A D 12 46.501 108.509 271.347 1.00 0.00 N

ATOM 5081 C4 A D 12 46.194 109.792 271.090 1.00 0.00 c

ATOM 5082 P A D 13 48.827 112.465 276.177 1.00 0.00 P

ATOM 5083 OlP A D 13 49.191 112.369 277.614 1.00 0.00 0

ATOM 5084 02P A D 13 49.177 113.686 275.419 1.00 0.00 0

ATOM 5085 -θ5* A D 13 • -49.436 111r188 275.445 1.00 0.00 0

ATOM 5086 C5* A D 13 49.471 109.916 276.117 1.00 0.00 c

Appendix 1 — 72 of 372 o UPUPUPUZUZUUZZUZU^Q-PPPUUPUPUPUZUZUUZZUZUO.PPPUUPUPUPUZUZUUPZUZZUO-PPPUUPUPUPUZUPZUZUUO.PPPU

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CN CN CO co ^■sa-a- in in MD MD r- r» oo oo

ATOM 5174 C4* G D 18 69.099 106.655 264.593 1.00 0.00 C

ATOM 5175 04* G D 18 69.478 107.748 263.715 1.00 0.00 0

ATOM 5176 C3* G D 18 69.705 105.388 263.999 1.00 0.00 C

ATOM 5177 03* G D 18 68.731 104.743 263.178 1.00 0.00 0

ATOM 5178 C2* G D 18 70.817 105.935 263.110 1.00 0.00 C

ATOM 5179 02* G D 18 71.155 105.096 262.028 1.00 0.00 0

ATOM 5180 Cl* G D 18 70.176 107.226 262.610 1.00 0.00 C

ATOM 5181 N9 G D 18 71.098 108.231 262.091 1.00 0.00 N

ATOM 5182 C8 G D 18 72.362 108.515 262.534 1.00 0.00 c

ATOM 5183 N7 G D 18 72.962 109.431 261.819 1.00 0.00 N

ATOM 5184 C5 G D 18 72.028 109.779 260.855 1.00 0.00 c

ATOM 5185 C6 G D 18 72.112 110.716 259.781 1.00 0.00 c

ATOM 5186 06 G D 18 73.066 111.433 259.451 1.00 0.00 0

ATOM 5187 Nl G D 18 70.927 110.760 259.049 1.00 0.00 N

ATOM 5188 C2 G D 18 69.813 110.003 259.307 1.00 0.00 c

ATOM 5189 N2 G D 18 68.767 110.187 258.486 1.00 0.00 N

ATOM 5190 N3 G D 18 69.726 109.124 260.294 1.00 0.00 N

ATOM 5191 C4 G D 18 70.863 109.064 261.019 1.00 0.00 c

ATOM 5192 P G D 19 67.905 103.483 263.742 1.00 0.00 P

ATOM 5193 OlP G D 19 66.830 103.988 264.635 1.00 0.00 0

ATOM 5194 02P G D 19 68.886 102.496 264.263 1.00 0.00 0

ATOM 5195 05* G D 19 67.206 102.881 262.441 1.00 0.00 0

ATOM 5196 C5* G D 19 66.018 103.491 261.910 1.00 0.00 c

ATOM 5197 C4* G D 19 65.812 103.090 260.468 1.00 0.00 c

ATOM 5198 04* G D 19 66.988 103.458 259.708 1.00 0.00 0

ATOM 5199 C3* G D 19 65.547 101.613 260.184 1.00 0.00 c

ATOM 5200 03* G D 19 64.626 101.522 259.108 1.00 0.00 0

ATOM 5201 C2* G D 19 66.901 101.096 259.703 1.00 0.00 c

ATOM 5202 02* G D 19 66.764 100.028 258.779 1.00 0.00 0

ATOM 5203 cl* G D 19 67.475 102.331 259.010 1.00 0.00 c

ATOM 5204 N9 G D 19 68.933 102.400 259.019 1.00 0.00 N

ATOM 5205 C8 G D 19 69.777 102.142 260.071 1.00 0.00 c

ATOM 5206 N7 G D 19 71.035 102.316 259.768 1.00 0.00 N

ATOM 5207 C5 G D 19 71.018 102.707 258.435 1.00 0.00 c

ATOM 5208 C6 G D 19 72.082 103.045 257.559 1.00 0.00 c

ATOM 5209 06 G D 19 73.299 103.063 257.790 1.00 0.00 0

ATOM 5210 Nl G D 19 71.611 103.392 256.292 1.00 0.00 N

ATOM 5211 C2 G D 19 70.288 103.413 255.921 1.00 0.00 c

ATOM 5212 N2 G D 19 70.030 103.791 254.660 1.00 0.00 N

ATOM 5213 N3 G D 19 69.292 103.094 256.727 1.00 0.00 N

ATOM 5214 C4 G D 19 69.723 102.756 257.957 1.00 0.00 c

HETATM 5215 P H2U D 20 63.079 101.458 259.613 1.00 0.00 P

HETATM 5216 OIP H2U D 20 63.452 102.803 260.123 1.00 0.00 0

HETATM 5217 02P H2U D 20 62.646 100.406 260.568 1.00 0.00 0

HETATM 5218 05* H2U D 20 61.942 101.614 258.510 1.00 0.00 0

HETATM 5219 C5* H2U D 20 62.056 102.603 257.471 1.00 0.00 c

HETATM 5220 C4* H2U D 20 60.712 103.238 257.215 1.00 0.00 c

HETATM 5221 04* H2U D 20 60.869 104.310 256.246 1.00 0.00 0

HETATM 5222 C3* H2U D 20 59.658 102.300 256.640 1.00 0.00 c

HETATM 5223 03* H2U D 20 58.375 102.674 257.119 1.00 0.00 0

HETATM 5224 ci* H2U D 20 60.057 104.054 255.119 1.00 0.00 c

HETATM 5225 C2* H2U D 20 59.771 102.556 255.143 1.00 0.00 c

HETATM 5226 02* H2U D 20 58.605 102.240 254.417 1.00 0.00 0

HETATM 5227 Nl H2U D 20 60.788 104.495 253.931 1.00 0.00 N

HETATM 5228 C2 H2U D 20 60.465 105.665 253.346 1.00 0.00 c

HETATM 5229 02 H2U D 20 59.468 106.318 253.613 1.00 0.00 0

HETATM 5230 N3 H2U D 20 61.357 106.094 252.401 1.00 0.00 N

HETATM 5231 C4 H2U D 20 62.695 105.775 252.337 1.00 0.00 c

HETATM 5232 04 H2U D 20 63.472 106.478 251.681 1.00 0.00 0

HETATM 5233 C5 H2U D 20 63.104 104.559 253.100 1.00 0.00 c

HETATM 5234 C6 H2U D 20 61.904 103.686 253.403 1.00 0.00 c

HETATM 5235 P H2U D 21 57.024 101.938 257.476 1.00 0.00 P

HETATM 5236 OlP H2U D 21 57.106 102.204 258.934 1.00 0.00 0

HETATM 5237 02P H2U D 21 57.270 100.564 256.969 1.00 0.00 0

HETATM 5238 05* H2U D 21 55.598 102.417 256.949 1.00 0.00 0

HETATM 5239 C5* H2U D 21 55.261 103.816 256.862 1.00 0.00 c

HETATM 5240 C4* H2U D 21 54.413 104.216 258.047 1.00 0.00 c

HETATM 5241 04* H2U D 21 53.653 105.404 257.693 1.00 0.00 0

HETATM 5242 C3* H2U D 21 53.387 103.183 258.491 1.00 0.00 c

HETATM 5243 03* H2U D 21 53.152 103.327 259.886 1.00 0.00 0

HETATM 5244 Cl* H2U D 21 52.269 105.111 257.715 1.00 0.00 c

HETATM 5245 C2* H2U D 21 52.149 103.588 257.704 1.00 0.00 c

HETATM 5246 02* H2U D 21 50.946 103.149 258.307 1.00 0.00 0

HETATM 5247 Nl H2U D 21 51.662 105.772 256.543 1.00 0.00 N

HETATM 5248 C2 H2U D 21 50.518 106.492 256.727 1.00 0.00 c

HETATM 5249 02 H2U 0 21 49.689 106.251 257.592 1.00 0.00 0

HETATM 5250 N3 H2U D 21 50.332 107.530 255.852 1.00 0.00 N

HETATM 5251 C4 H2U D 21 50.786 107.584 254.565 1.00 0.00 c

HETATM 5252 04 H2U D 21 50.432 108.501 253.823 1.00 0.00 0

HETATM 5253 C5 H2U D 21 51.704 106.490 254.171 1.00 0.00 c

HETATM 5254 C6 H2U D 21 52.519 106.025 255.358 1.00 0.00 c

ATOM 5255 P A D 22 52.660 102.391 260.868 1.00 0.00 P

ATOM 5256 OlP A D 22 54.013 101.858 261.183 1.00 0.00 0

ATOM 5257 02P A D 22 51.636 101.500 260.259 1.00 0.00 0

ATOM 5258 05* A D 22. 52.023 102.974 262.200 1.00 0.00 0

ATOM 5259 C5* A D 22 52.807 103.032 263.397 1.00 0.00 c

ATOM 5260 C4* A D 22 52.757 101.708 264.090 1.00 0.00 c

Appendix 1 — 74 of 372 o PUPUPUZUZUUZZUZUO.PPPUUPUPUPUZUPZU UUO-PPPUUPUPUPUZUZUUPZUZZUO.PPPUUPUPUPUZUPZUPUUQ.PPPUUPU

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<<<<<<<<<<<<<<<<33333333333333333333l3Ul3l3l30013Ul3l3Ul3lJl3Ut313l3l3Ul3U33333333333333333333<<<<<<<< oΩSϋSUz'BzuSz^'z'ϋz'So.oSSO ls^^^ ^ :7i$?r^j,sfi^αS2uS So.g§S !5cϊS

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CN CN co co ^t- ^t- in in MD so r-~ r-~ 00 oo

ATOM 5348 03* A D 26 32.845 109.126 269.670 1.00 0.00 0

ATOM 5349 C2* A D 26 34.968 109.927 268.826 1.00 0.00 c

ATOM 5350 02* A D 26 34.510 111.273 269.050 1.00 0.00 0

ATOM 5351 Cl* A D 26 36.380 109.797 269.375 1.00 0.00 c

ATOM 5352 N9 A D 26 37.121 108.815 268.539 1.00 0.00 N

ATOM 5353 C8 A D 26 37.448 107.513 268.810 1.00 0.00 c

ATOM 5354 N7 A D 26 38.131 106.921 267.871 1.00 0.00 N

ATOM 5355 C5 A D 26 38.271 107.903 266.900 1.00 0.00 c

ATOM 5356 C6 A D 26 38.896 107.918 265.641 1.00 0.00 c

ATOM 5357 N6 A D 26 39.505 106.859 265.121 1.00 0.00 N

ATOM 5358 Nl A D 26 38.844 109.046 264.937 1.00 0.00 N

ATOM 5359 C2 A D 26 38.214 110.087 265.443 1.00 0.00 c

ATOM 5360 N3 A D 26 37.586 110.211 266.606 1.00 0.00 N

ATOM 5361 C4 A D 26 37.659 109.059 267.296 1.00 0.00 c

ATOM 5362 P C D 27 32.199 108.399 268.756 1.00 0.00 P

ATOM 5363 OlP C D 27 30.822 108.733 269.182 1.00 0.00 0

ATOM 5364 02P C D 27 32.709 107.016 268.885 1.00 0.00 0

ATOM 5365 05* C D 27 32.399 108.842 267.224 1.00 0.00 0

ATOM 5366 C5* C D 27 31.996 110.114 266.706 1.00 0.00 c

ATOM 5367 C4* C D 27 32.595 110.337 265.319 1.00 0.00 c

ATOM 5368 04* C D 27 34.032 110.254 265.341 1.00 0.00 0

ATOM 5369 C3* C D 27 32.215 109.193 264.404 1.00 0.00 c

ATOM 5370 03* C D 27 30.890 109.374 263.893 1.00 0.00 0

ATOM 5371 C2* C D 27 33.262 109.259 263.320 1.00 0.00 c

ATOM 5372 02* C D 27 33.066 110.380 262.440 1.00 0.00 0

ATOM 5373 Cl* C D 27 34.492 109.513 264.186 1.00 0.00 c

ATOM 5374 Nl C D 27 35.121 108.208 264.569 1.00 0.00 N

ATOM 5375 C2 C D 27 36.014 107.631 263.673 1.00 0.00 c

ATOM 5376 02 C D 27 36.290 108.170 262.602 1.00 0.00 0

ATOM 5377 N3 c D 27 36.590 106.448 264.008 1.00 0.00 N

ATOM 5378 C4 c D 27 36.317 105.842 265.165 1.00 0.00 c

ATOM 5379 N4 c D 27 36.918 104.692 265.458 1.00 0.00 N

ATOM 5380 C5 c D 27 35.405 106.416 266.099 1.00 0.00 c

ATOM 5381 C6 c D 27 34.840 107.589 265.758 1.00 0.00 c

ATOM 5382 P c D 28 30.051 108.043 263.538 1.00 0.00 P

ATOM 5383 OlP c D 28 28.859 108.927 263.544 1.00 0.00 0

ATOM 5384 02P c D 28 30.090 106.825 264.382 1.00 0.00 0

ATOM 5385 05* c D 28 30.409 107.618 262.029 1.00 0.00 0

ATOM 5386 C5* c D 28 30.172 108.456 260.887 1.00 0.00 c

ATOM 5387 C4* c D 28 30.953 107.939 259.684 1.00 0.00 c

ATOM 5388 04* c D 28 32.362 107.856 259.984 1.00 0.00 0

ATOM 5389 C3* c D 28 30.567 106.501 259.390 1.00 0.00 c

ATOM 5390 03* c D 28 29.418 106.408 258.539 1.00 0.00 0

ATOM 5391 C2* c D 28 31.779 105.957 258.677 1.00 0.00 c

ATOM 5392 02* c D 28 31.872 106.424 257.319 1.00 0.00 0

ATOM 5393 ci* c D 28 32.891 106.601 259.492 1.00 0.00 c

ATOM 5394 Nl c D 28 33.316 105.687 260.608 1.00 0.00 N

ATOM 5395 C2 c D 28 34.191 104.645 260.309 1.00 0.00 c

ATOM 5396 02 c D 28 34.585 104.439 259.162 1.00 0.00 0

ATOM 5397 N3 c D 28 34.608 103.842 261.323 1.00 0.00 N

ATOM 5398 C4 c D 28 34.196 104.034 262.581 1.00 0.00 c

ATOM 5399 N4 c D 28 34.634 103.235 263.551 1.00 0.00 N

ATOM 5400 C5 c D 28 33.294 105.092 262.909 1.00 0.00 c

ATOM 5401 C6 c D 28 32.889 105.881 261.897 1.00 0.00 c

ATOM 5402 P G D 29 28.246 105.401 258.969 1.00 0.00 P

ATOM 5403 OIP G D 29 27.827 105.401 257.550 1.00 0.00 0

ATOM 5404 02P G D 29 27.335 105.922 260.016 1.00 0.00 0

ATOM 5405 05* G D 29 28.728 103.918 259.385 1.00 0.00 0

ATOM 5406 C5* G D 29 28.578 102.729 258.597 1.00 0.00 c

ATOM 5407 C4* G D 29 29.538 102.596 257.419 1.00 0.00 c

ATOM 5408 04* G D 29 30.849 103.110 257.697 1.00 0.00 0

ATOM 5409 C3* G D 29 29.772 101.109 257.215 1.00 0.00 c

ATOM 5410 03* G D 29 28.829 100.558 256.283 1.00 0.00 0

ATOM 5411 C2* G D 29 31.186 101.002 256.698 1.00 0.00 c

ATOM 5412 02* G D 29 31.301 101.427 255.336 1.00 0.00 0

ATOM 5413 Cl* G D 29 31.836 102.060 257.588 1.00 0.00 c

ATOM 5414 N9 G D 29 32.156 101.564 258.964 1.00 0.00 N

ATOM 5415 C8 G D 29 31.807 102.128 260.171 1.00 0.00 c

ATOM 5416 N7 G D 29 32.255 101.496 261.213 1.00 0.00 N

ATOM 5417 C5 G D 29 32.957 100.428 260.674 1.00 0.00 c

ATOM 5418 C6 G D 29 33.663 99.397 261.339 1.00 0.00 c

ATOM 5419 06 G D 29 33.816 99.239 262.547 1.00 0.00 0

ATOM 5420 Nl G D 29 34.233 98.511 260.441 1.00 0.00 N

ATOM 5421 C2 G D 29 34.137 98.600 259.071 1.00 0.00 c

ATOM 5422 N2 G D 29 34.759 97.651 258.382 1.00 0.00 N

ATOM 5423 N3 G D 29 33.472 99.569 258.436 1.00 0.00 N

ATOM 5424 C4 G D 29 32.906 100.451 259.300 1.00 0.00 c

ATOM 5425 P G D 30 27.913 99.325 256.784 1.00 0.00 P

ATOM 5426 OlP G D 30 26.961 100.435 256.540 1.00 0.00 0

ATOM 5427 02P G D 30 28.022 98.758 258.146 1.00 0.00 0

ATOM 5428 05* G D 30 27.487 98.125 255.807 1.00 0.00 0

ATOM 5429 C5* G D 30 28.411 97.383 255.006 1.00 0.00 c

ATOM 5430 C4* G D 30 29.402 96.497 255.772 1.00 0.00 c

ATOM 5431 04* G D 30 30.304 97.262 256.576 1.00 0.00 0

ATOM 5432 C3* G D 30 28.743 95.669 256.853 1.00 0.00 c

ATOM 5433 θ3* G 0 30 27.892 94.620 256.359 1.00 0.00 0

ATOM 5434 C2* G D 30 29.979 95.076 257.480 1.00 0.00 c

Appendix 1 — 76 of372 ATOM 5435 02* G D 30 30.580 94.051256.672 1.00 0.00 0

ATOM 5436 Cl* G D 30 30.903 96.293 257.470 1.00 0.00 c

ATOM 5437 N9 G D 30 31.009 96.733 258.880 1.00 0.00 N

ATOM 5438 C8 G D 30 30.475 97.823 259.517 1.00 0.00 c

ATOM 5439 N7 G D 30 30.741 97.882 260.789 1.00 0.00 N

ATOM 5440 C5 G D 30 31.509 96.748 261.015 1.00 0.00 c

ATOM 5441 C6 G D 30 32.088 96.276 262.214 1.00 0.00 c

ATOM 5442 06 G D 30 32.031 96.786 263.329 1.00 0.00 0

ATOM 5443 Nl G D 30 32.780 95.091 262.006 1.00 0.00 N

ATOM 5444 C2 G D 30 32.897 94.443 260.795 1.00 0.00 c

ATOM 5445 N2 G D 30 33.590 93.311 260.778 1.00 0.00 N

ATOM 5446 N3 G D 30 32.356 94.889 259.668 1.00 0.00 N

ATOM 5447 C4 G D 30 31.678 96.043 259.856 1.00 0.00 c

ATOM 5448 P A D 31 26.886 93.861 257.381 1.00 0.00 P

ATOM 5449 OIP A D 31 25.870 93.182 256.546 1.00 0.00 0

ATOM 5450 02P A D 31 26.441 94.855 258.385 1.00 0.00 0

ATOM 5451 05* A D 31 27.736 92.732 258.143 1.00 0.00 0

ATOM 5452 C5* A D 31 28.154 91.551 257.457 1.00 0.00 c

ATOM 5453 C4* A D 31 29.044 90.678 258.326 1.00 0.00 c

ATOM 5454 04* A D 31 30.201 91.390 258.799 1.00 0.00 0

ATOM 5455 C3* A D 31 28.331 90.329 259.606 1.00 0.00 c

ATOM 5456 03* A D 31 27.373 89.284 259.398 1.00 0.00 0

ATOM 5457 C2* A D 31 29.481 89.880 260.477 1.00 0.00 c

ATOM 5458 02* A D 31 30.062 88.649 260.020 1.00 0.00 0

ATOM 5459 Cl* A D 31 30.436 91.021 260.184 1.00 0.00 c

ATOM 5460 N9 A D 31 30.153 92.143 261.128 1.00 0.00 N

ATOM 5461 C8 A D 31 29.547 93.359 260.893 1.00 0.00 c

ATOM 5462 N7 A D 31 29.485 94.137 261.933 1.00 0.00 N

ATOM 5463 C5 A D 31 30.090 93.391 262.934 1.00 0.00 c

ATOM 5464 C6 A D 31 30.342 93.660 264.279 1.00 0.00 c

ATOM 5465 N6 A D 31 30.004 94.806 264.854 1.00 0.00 N

ATOM 5466 Nl A D 31 30.952 92.712 264.997 1.00 0.00 N

ATOM 5467 C2 A D 31 31.288 91.575 264.409 1.00 0.00 c

ATOM 5468 N3 A D 31 31.114 91.197 263.156 1.00 0.00 N

ATOM 5469 C4 A D 31 30.497 92.176 262.460 1.00 0.00 c

ATOM 5470 P U D 32 26.084 89.227 260.380 1.00 0.00 P

ATOM 5471 OlP U D 32 25.372 89.157 259.081 1.00 0.00 0

ATOM 5472 02P U D 32 25.329 89.462 261.634 1.00 0.00 0

ATOM 5473 05* U D 32 27.053 87.937 260.546 1.00 0.00 0

ATOM 5474 C5* U D 32 26.926 86.872 261.492 1.00 0.00 c

ATOM 5475 C4* U D 32 27.493 87.122 262.911 1.00 0.00 c

ATOM 5476 04* U D 32 28.306 88.300 263.075 1.00 0.00 0

ATOM 5477 C3* U D 32 26.374 87.460 263.840 1.00 0.00 c

ATOM 5478 03* U D 32 25.513 86.345 264.057 1.00 0.00 0

ATOM 5479 C2* U D 32 27.156 87.781 265.090 1.00 0.00 c

ATOM 5480 02* U D 32 27.652 86.594 265.742 1.00 0.00 0

ATOM 5481 Cl* U D 32 28.334 88.571 264.506 1.00 0.00 c

ATOM 5482 Nl U D 32 28.084 89.986 264.925 1.00 0.00 N

ATOM 5483 C2 U D 32 28.491 90.368 266.210 1.00 0.00 c

ATOM 5484 02 U D 32 29.109 89.635 266.984 1.00 0.00 0

ATOM 5485 N3 U D 32 28.173 91.656 266.590 1.00 0.00 N

ATOM 5486 C4 U D 32 27.501 92.590 265.827 1.00 0.00 c

ATOM 5487 04 U D 32 27.267 93.707 266.282 1.00 0.00 0

ATOM 5488 C5 U D 32 27.123 92.122 264.515 1.00 0.00 c

ATOM 5489 C6 U D 32 27.417 90.868 264.113 1.00 0.00 c

ATOM 5490 P U D 33 24.081 86.635 264.710 1.00 0.00 P

ATOM 5491 OlP U D 33 24.161 85.155 264.657 1.00 0.00 0

ATOM 5492 02P U D 33 23.097 87.377 263.884 1.00 0.00 0

ATOM 5493 05* U D 33 23.958 87.120 266.255 1.00 0.00 0

ATOM 5494 C5* U D 33 24.432 86.335 267.366 1.00 0.00 c

ATOM 5495 C4* U D 33 24.627 87.169 268.636 1.00 0.00 c

ATOM 5496 04* U D 33 25.537 88.261 268.426 1.00 0.00 0

ATOM 5497 C3* u D 33 23.334 87.862 269.005 1.00 0.00 c

ATOM 5498 03* u D 33 22.453 86.948 269.671 1.00 0.00 0

ATOM 5499 C2* u D 33 23.810 88.961 269.920 1.00 0.00 c

ATOM 5500 02* u D 33 24.181 88.455 271.209 1.00 0.00 0

ATOM 5501 Cl* u D 33 25.081 89.404 269.184 1.00 0.00 c

ATOM 5502 Nl u D 33 24.769 90.584 268.312 1.00 0.00 N

ATOM 5503 C2 u D 33 24.885 91.855 268.864 1.00 0.00 c

ATOM 5504 02 u D 33 25.239 92.069 270.022 1.00 0.00 0

ATOM 5505 N3 u D 33 24.566 92.911 268.036 1.00 0.00 N

ATOM 5506 C4 u D 33 24.144 92.825 266.724 1.00 0.00 c

ATOM 5507 04 u D 33 23.884 93.838 266.081 1.00 0.00 0

ATOM 5508 C5 u D 33 24.051 91.479 266.230 1.00 0.00 c

ATOM 5509 C6 u D 33 24.359 90.429 267.016 1.00 0.00 c

ATOM 5510 P u D 34 20.514 86.548 269.593 1.00 0.00 P

ATOM 5511 OlP u D 34 19.621 86.217 270.741 1.00 0.00 0

ATOM 5512 02P u D 34 20.818 85.501 268.572 1.00 0.00 0

ATOM 5513 05* u D 34 19.917 87.838 268.859 1.00 0.00 0

ATOM 5514 C5* u D 34 19.207 87.710 267.606 1.00 0.00 c

ATOM 5515 C4* u D 34 18.051 88.686 267.538 1.00 0.00 c

ATOM 5516 04* u D 34 17.045 88.358 268.533 1.00 0.00 0

ATOM 5517 C3* u D 34 18.388 90.140 267.807 1.00 0.00 c

ATOM 5518 03* u D 34 18.896 90.789 266.656 1.00 0.00 0

ATOM 5519 C2* u D 34 17.055 90.726 268.251 1.00 0.00 c

ATOM 5520 02* u D 34 16.249 91.103 267.157 1.00 0.00 0

- ATOM ^" 5521 Cl* u D 34^{' ' ""} 16.-418^" 89.550 268:998 1.00 0.00 c

Appendix 1 — 77 of 372 ATOM 5522 Nl U D 34 16.568 89.631 270.465 1.00 0.00 N

ATOM 5523 C2 U D 34 15.965 90.695 271.135 1.00 0.00 C

ATOM 5524 02 U D 34 15.287 91.541 270.574 1.00 0.00 0

ATOM 5525 N3 U D 34 16.184 90.725 272.491 1.00 0.00 N

ATOM 5526 C4 U D 34 16.919 89.829 273.236 1.00 0.00 C

ATOM 5527 04 U D 34 17.064 90.016 274.441 1.00 0.00 0

ATOM 5528 C5 U D 34 17.490 88.754 272.486 1.00 0.00 C

ATOM 5529 C6 U D 34 17.301 88.694 271.163 1.00 0.00 c

ATOM 5530 P U D 35 20.023 91.916 266.830 1.00 0.00 P

ATOM 5531 OlP U D 35 20.340 92.497 265.498 1.00 0.00 0

ATOM 5532 02P U D 35 21.110 91.336 267.656 1.00 0.00 0

ATOM 5533 05* U D 35 19.303 93.031 267.704 1.00 0.00 0

ATOM 5534 C5* U D 35 18.327 93.889 267.121 1.00 0.00 c

ATOM 5535 C4* u D 35 17.945 94.959 268.099 1.00 0.00 c

ATOM 5536 04* u D 35 17.262 94.355 269.226 1.00 0.00 0

ATOM 5537 C3* u D 35 19.110 95.699 268.729 1.00 0.00 c

ATOM 5538 03* u D 35 19.618 96.725 267.889 1.00 0.00 0

ATOM 5539 C2* u D 35 18.515 96.205 270.035 1.00 0.00 c

ATOM 5540 02* u D 35 17.736 97.377 269.892 1.00 0.00 0

ATOM 5541 Cl* u D 35 17.591 95.049 270.415 1.00 0.00 c

ATOM 5542 Nl u D 35 18.232 94.113 271.350 1.00 0.00 N

ATOM 5543 C2 u D 35 18.398 94.540 272.648 1.00 0.00 c

ATOM 5544 02 u D 35 18.039 95.652 273.033 1.00 0.00 0

ATOM 5545 N3 u D 35 19.000 93.630 273.483 1.00 0.00 N

ATOM 5546 C4 u D 35 19.445 92.367 273.154 1.00 0.00 c

ATOM 5547 04 u D 35 19.995 91.681 274.014 1.00 0.00 0

ATOM 5548 C5 u D 35 19.236 92.000 271.793 1.00 0.00 c

ATOM 5549 C6 u D 35 18.652 92.863 270.957 1.00 0.00 c

ATOM 5550 P u D 36 21.209 96.894 267.736 1.00 0.00 P

ATOM 5551 OlP u D 36 21.455 97.921 266.690 1.00 0.00 0

ATOM 5552 02P u D 36 21.786 95.528 267.576 1.00 0.00 0

ATOM 5553 05* u D 36 21.659 97.489 269.148 1.00 0.00 0

ATOM 5554 C5* u D 36 21.145 98.761 269.596 1.00 0.00 c

ATOM 5555 C4* u D 36 21.392 98.956 271.074 1.00 0.00 c

ATOM 5556 04* u D 36 20.696 97.930 271.834 1.00 0.00 0

ATOM 5557 C3* u D 36 22.825 98.851 271.564 1.00 0.00 c

ATOM 5558 03* u D 36 23.614 100.008 271.323 1.00 0.00 0

ATOM 5559 C2* u D 36 22.631 98.567 273.047 1.00 0.00 c

ATOM 5560 02* u D 36 22.323 99.713 273.818 1.00 0.00 0

ATOM 5561 Cl* u D 36 21.420 97.644 273.020 1.00 0.00 c

ATOM 5562 Nl u D 36 21.852 96.235 273.011 1.00 o:oo N

ATOM 5563 C2 u D 36 22.400 95.736 274.190 1.00 0.00 c

ATOM 5564 02 u D 36 22.522 96.412 275.202 1.00 0.00 0

ATOM 5565 N3 u D 36 22.792 94.422 274.142 1.00 0.00 N

ATOM 5566 C4 u D 36 22.704 93.565 273.067 1.00 0.00 c

ATOM 5567 04 u D 36 23.057 92.381 273.205 1.00 0.00 0

ATOM 5568 C5 u D 36 22.137 94.150 271.880 1.00 0.00 c

ATOM 5569 C6 u D 36 21.738 95.432 271.893 1.00 0.00 c

ATOM 5570 P A D 37 25.130 99.829 270.795 1.00 0.00 P

ATOM 5571 OlP A D 37 25.598 101.158 270.309 1.00 0.00 0

ATOM 5572 02P A D 37 25.167 98.647 269.874 1.00 0.00 0

ATOM 5573 05* A D 37 25.964 99.428 272.097 1.00 0.00 0

ATOM 5574 C5* A D 37 26.066 100.319 273.222 1.00 0.00 c

ATOM 5575 C4* A D 37 26.639 99.587 274.413 1.00 0.00 c

ATOM 5576 04* A D 37 25.751 98.504 274.777 1.00 0.00 0

ATOM 5577 C3* A D 37 27.987 98.919 274.199 1.00 0.00 c

ATOM 5578 03* A D 37 29.060 99.832 274.397 1.00 0.00 0

ATOM 5579 C2* A D 37 27.972 97.803 275.235 1.00 0.00 c

ATOM 5580 02* A D 37 28.317 98.239 276.539 1.00 0.00 0

ATOM 5581 Cl* A D 37 26.503 97.386 275.222 1.00 0.00 c

ATOM 5582 N9 A D 37 26.257 96.276 274.300 1.00 0.00 N

ATOM 5583 C8 A D 37 25.772 96.350 273.009 1.00 0.00 c

ATOM 5584 N7 A D 37 25.701 95.190 272.402 1.00 0.00 N

ATOM 5585 C5 A D 37 26.159 94.290 273.351 1.00 0.00 c

ATOM 5586 C6 A D 37 26.339 92.905 273.316 1.00 0.00 c

ATOM 5587 N6 A D 37 26.070 92.160 272.236 1.00 0.00 N

ATOM 5588 Nl A D 37 26.813 92.303 274.432 1.00 0.00 N

ATOM 5589 C2 A D 37 27.088 93.064 275.508 1.00 0.00 c

ATOM 5590 N3 A D 37 26.967 94.380 275.660 1.00 0.00 N

ATOM 5591 C4 A D 37 26.493 94.943 274.533 1.00 0.00 c

ATOM 5592 P U D 38 30.326 99.101 272.653 1.00 0.00 P

ATOM 5593 OlP U D 38 31.264 100.171 273.066 1.00 0.00 0

ATOM 5594 02P U D 38 29.922 98.993 271.234 1.00 0.00 0

ATOM 5595 05* U D 38 30.925 97.698 273.142 1.00 0.00 0

ATOM 5596 C5* U D 38 31.467 97.589 274.459 1.00 0.00 c

ATOM 5597 C4* U D 38 31.544 96.147 274.892 1.00 0.00 c

ATOM 5598 04* U D 38 30.272 95.501 274.726- 1.00 0.00 0

ATOM 5599 C3* U D 38 32.478 95.378 273.993 1.00 0.00 c

ATOM 5600 03* U D 38 33.848 95.549 274.394 1.00 0.00 0

ATOM 5601 C2* u D 38 32.021 93.963 274.232 1.00 0.00 c

ATOM 5602 02* u D 38 32.450 93.460 275.500 1.00 0.00 0

ATOM 5603 Cl* u D 38 30.509 94.144 274.293 1.00 0.00 c

ATOM 5604 Nl u D 38 29.882 93.867 272.955 1.00 0.00 N

ATOM 5605 C2 u D 38 29.814 92.541 272.523 1.00 0.00 c

ATOM 5606 02 u D 38 30.228 91.589 273.184 1.00 0.00 0

ATOM- -5607- N3 u D 38 - 29.223 ^•92r332- 271;287 1.00 0.00 N

ATOM 5608 C4 u D 38 28.701 93.305 270.451 1.00 0.00 c

Appendix 1 — 78 of 372 ATOM 5609 04 u D 38 28.216 93.006 269.363 1.00 0.00 0

ATOM 5610 C5 u D 38 28.809 94.645 270.972 1.00 0.00 c

ATOM 5611 C6 u D 38 29.381 94.880 272.172 1.00 0.00 c

ATOM 5612 P u D 39 35.006 95.745 273.289 1.00 0.00 P

ATOM 5613 OlP u D 39 36.276 95.777 274.044 1.00 0.00 0

ATOM 5614 02P u D 39 34.648 96.866 272.389 1.00 0.00 0

ATOM 5615 05* u D 39 34.975 94.379 272.449 1.00 0.00 0

ATOM 5616 C5* u D 39 35.394 93.127 273.005 1.00 0.00 c

ATOM 5617 C4* u D 39 35.043 91.961 272.084 1.00 0.00 c

ATOM 5618 04* u D 39 33.632 91.881 271.822 1.00 0.00 0

ATOM 5619 C3* u D 39 35.636 92.204 270.716 1.00 0.00 c

ATOM 5620 03* u D 39 37.035 91.888 270.728 1.00 0.00 0

ATOM 5621 C2* u D 39 34.830 91.253 269.861 1.00 0.00 c

ATOM 5622 02* u D 39 35.216 89.893 270.096 1.00 0.00 0

ATOM 5623 Cl* u D 39 33.431 91.478 270.443 1.00 0.00 c

ATOM 5624 Nl u D 39 32.682 92.532 269.676 1.00 0.00 N

ATOM 5625 C2 u D 39 32.073 92.172 268.479 1.00 0.00 c

ATOM 5626 02 u D 39 32.133 91.039 268.003 1.00 0.00 0

ATOM 5627 N3 u D 39 31.383 93.180 267.824 1.00 0.00 N

ATOM 5628 C4 u D 39 31.248 94.492 268.242 1.00 0.00 c

ATOM 5629 04 u D 39 30.609 95.309 267.585 1.00 0.00 0

ATOM 5630 C5 u D 39 31.909 94.777 269.482 1.00 0.00 c

ATOM 5631 C6 u D 39 32.586 93.817 270.141 1.00 0.00 c

ATOM 5632 P c D 40 38.038 92.701 269.770 1.00 0.00 P

ATOM 5633 OIP c D 40 39.258 92.076 270.331 1.00 0.00 0

ATOM 5634 02P c D 40 37.935 94.174 269.683 1.00 0.00 0

ATOM 5635 05* c D 40 37.761 92.107 268.302 1.00 0.00 0

ATOM 5636 C5* c D 40 38.105 90.778 267.888 1.00 0.00 c

ATOM 5637 C4* c D 40 37.513 90.471 266.513 1.00 0.00 c

ATOM 5638 04* c D 40 36.073 90.600 266.511 1.00 0.00 0

ATOM 5639 C3* c D 40 37.949 91.535 265.522 1.00 0.00 c

ATOM 5640 03* c D 40 39.296 91.278 265.057 1.00 0.00 0

ATOM 5641 C2* c D 40 36.897 91.392 264.433 1.00 0.00 c

ATOM 5642 02* c D 40 37.052 90.206 263.632 1.00 0.00 0

ATOM 5643 cl* c D 40 35.643 91.224 265.273 1.00 0.00 c

ATOM 5644 Nl c D 40 35.015 92.573 265.462 1.00 0.00 N

ATOM 5645 C2 c D 40 34.262 93.099 264.412 1.00 0.00 c

ATOM 5646 02 c D 40 34.122 92.493 263.351 1.00 0.00 0

ATOM 5647 N3 c D 40 33.676 94.314 264.582 1.00 0.00 N

ATOM 5648 C4 c D 40 33.809 94.999 265.720 1.00 0.00 c

ATOM 5649 N4 c D 40 33.210 96.181 265.849 1.00 0.00 N

ATOM 5650 C5 c D 40 34.579 94.481 266.805 1.00 0.00 c

ATOM 5651 C6 c D 40 35.155 93.276 266.629 1.00 0.00 c

ATOM 5652 P c D 41 40.163 92.429 264.300 1.00 0.00 P

ATOM 5653 OIP c D 41 41.275 91.913 265.137 1.00 0.00 0

ATOM 5654 02P c D 41 40.286 93.736 263.612 1.00 0.00 0

ATOM 5655 05* c D 41 39.740 91.280 263.241 1.00 0.00 0

ATOM 5656 C5* c D 41 40.023 91.182 261.841 1.00 0.00 c

ATOM 5657 C4* c D 41 39.028 91.917 260.938 1.00 0.00 c

ATOM 5658 04* c D 41 37.805 92.290 261.592 1.00 0.00 0

ATOM 5659 C3* c D 41 39.573 93.257 260.574 1.00 0.00 c

ATOM 5660 03* c D 41 40.665 93.100 259.657 1.00 0.00 0

ATOM 5661 C2* c D 41 38.363 93.902 259.939 1.00 0.00 c

ATOM 5662 02* c D 41 38.075 93.402 258.618 1.00 0.00 0

ATOM 5663 Cl* c D 41 37.255 93.419 260.869 1.00 0.00 c

ATOM 5664 Nl c D 41 36.846 94.564 261.748 1.00 0.00 N

ATOM 5665 C2 c D 41 36.025 95.556 261.204 1.00 0.00 c

ATOM 5666 02 c D 41 35.652 95.521 260.030 1.00 0.00 0

ATOM 5667 N3 c D 41 35.641 96.587 262.005 1.00 0.00 N

ATOM 5668 C4 c D 41 36.034 96.664 263.279 1.00 0.00 c

ATOM 5669 N4 c D 41 35.632 97.692 264.024 1.00 0.00 N

ATOM 5670 C5 c D 41 36.877 95.663 263.853 1.00 0.00 c

ATOM 5671 C6 c D 41 37.251 94.643 263.054 1.00 0.00 c

ATOM 5672 P G D 42 42.030 93.927 259.897 1.00 0.00 P

ATOM 5673 OlP G D 42 42.951 93.203 258.987 1.00 0.00 0

ATOM 5674 02P G D 42 42.457 94.245 261.281 1.00 0.00 0

ATOM 5675 05* G D 42 41.544 95.294 259.188 1.00 0.00 0

ATOM 5676 C5* G D 42 41.193 95.295 257.801 1.00 0.00 c

ATOM 5677 C4* G D 42 40.235 96.421 257.457 1.00 0.00 c

ATOM 5678 04* G D 42 39.133 96.484 258.365 1.00 0.00 0

ATOM 5679 C3* G D 42 40.863 97.764 257.681 1.00 0.00 c

ATOM 5680 03* G D 42 41.830 98.037 256.665 1.00 0.00 0

ATOM 5681 C2* G D 42 39.648 98.653 257.546 1.00 0.00 c

ATOM 5682 02* G D 42 39.264 98.877 256.177 1.00 0.00 0

ATOM 5683 cl* G D 42 38.565 97.795 258.189 1.00 0.00 c

ATOM 5684 N9 G D 42 38.166 98.454 259.455 1.00 0.00 N

ATOM 5685 C8 G D 42 38.436 98.115 260.755 1.00 0.00 c

ATOM 5686 N7 G D 42 37.929 98.938 261.631 1.00 0.00 N

ATOM 5687 C5 G D 42 37.278 99.888 260.859 1.00 0.00 c

ATOM 5688 C6 G D 42 36.548 101.033 261.256 1.00 0.00 c

ATOM 5689 06 G D 42 36.330 101.436 262.393 1.00 0.00 0

ATOM 5690 Nl G D 42 36.054 101.728 260.165 1.00 0.00 N

ATOM 5691 C2 G D 42 36.240 101.370 258.849 1.00 0.00 c

ATOM 5692 N2 G D 42 35.697 102.161 257.925 1.00 0.00 N

ATOM 5693 N3 G D 42 36.926 100.290 258.474 1.00 0.00 N

-ATOM ■5694 -C4 - G O -42 ■ - -37-.415- 99.602 259.531 1.00 ■0.00 c

ATOM 5695 P G D 43 42.859 99.260 256.833 1.00 0.00 P

Appendix 1—79 of372 ATOM 5696 OlP G D 43 43.362 98.842 255.501 1.00 0.00 0

ATOM 5697 02P G D 43 43.753 99.211 258.015 1.00 0.00 0

ATOM 5698 05* G D 43 42.225 100.734 256.727 1.00 0.00 0

ATOM 5699 C5* G D 43 41.567 101.130 255.524 1.00 0.00 c

ATOM 5700 C4* G D 43 40.539 102.211 255.787 1.00 0.00 c

ATOM 5701 04* G D 43 39.653 101.862 256.852 1.00 0.00 0

ATOM 5702 C3* G D 43 41.190 103.435 256.344 1.00 0.00 c

ATOM 5703 03* G D 43 41.905 104.104 255.311 1.00 0.00 0

ATOM 5704 C2* G D 43 39.995 104.231 256.808 1.00 0.00 c

ATOM 5705 02* G D 43 39.250 104.810 255.717 1.00 0.00 0

ATOM 5706 ci* G D 43 39.166 103.101 257.408 1.00 0.00 c

ATOM 5707 N9 G D 43 39.270 103.105 258.893 1.00 0.00 N

ATOM 5708 C8 G D 43 39.914 102.228 259.736 1.00 0.00 c

ATOM 5709 N7 G D 43 39.739 102.486 261.003 1.00 0.00 N

ATOM 5710 C5 G D 43 38.927 103.614 261.004 1.00 0.00 c

ATOM 5711 C6 G D 43 38.400 104.352 262.092 1.00 0.00 c

ATOM 5712 06 G D 43 38.547 104.153. 263.292 1.00 0.00 0

ATOM 5713 Nl G D 43 37.635 105.416 261.664 1.00 0.00 N

ATOM 5714 C2 G D 43 37.396 105.741 260.352 1.00 0.00 c

ATOM 5715 N2 G D 43 36.628 106.802 260.135 1.00 0.00 N

ATOM 5716 N3 G D 43 37.885 105.051 259.327 1.00 0.00 N

ATOM 5717 C4 G D 43 38.639 104.002 259.725 1.00 0.00 c

ATOM 5718 P C D 44 43.332 104.744 255.660 1.00 0.00 P

ATOM 5719 OlP C D 44 43.646 105.698 254.568 1.00 0.00 0

ATOM 5720 02P c D 44 44.171103.541 255.878 1.00 0.00 0

ATOM 5721 05* c D 44 43.256 105.715 256.922 1.00 0.00 0

ATOM 5722 C5* c D 44 43.069 107.100 256.645 1.00 0.00 c

ATOM 5723 C4* c D 44 41.741 107.566 257.192 1.00 0.00 c

ATOM 5724 04* c D 44 41.293 106.647 258.234 1.00 0.00 0

ATOM 5725 C3* c D 44 41.744 108.950 257.836 1.00 0.00 c

ATOM 5726 03* c D 44 40.511 109.616 257.586 1.00 0.00 0

ATOM 5727 C2* c D 44 41.890 108.627 259.317 1.00 0.00 c

ATOM 5728 02* c D 44 41.369 109.640 260.155 1.00 0.00 0

ATOM 5729 cl* c D 44 41.044 107.368 259.426 1.00 0.00 c

ATOM 5730 Nl c D 44 41.416 106.513 260.616 1.00 0.00 N

ATOM 5731 C2 c D 44 40.870 106.836 261.860 1.00 0.00 c

ATOM 5732 02 c D 44 40.099 107.786 262.016 1.00 0.00 0

ATOM 5733 N3 c D 44 41.196 106.057 262.924 1.00 0.00 N

ATOM 5734 C4 c D 44 42.012 105.005 262.812 1.00 0.00 c

ATOM 5735 N4 c D 44 42.291 104.266 263.885 1.00 0.00 N

ATOM 5736 C5 c D 44 42.582 104.656 261.553 1.00 0.00 c

ATOM 5737 C6 c D 44 42.256 105.432 260.501 1.00 0.00 c

ATOM 5738 P u D 45 40.823 110.758 256.442 1.00 0.00 P

ATOM 5739 oip u D 45 40.081 111.733 257.286 1.00 0.00 0

ATOM 5740 02P u D 45 40.120 110.050 255.339 1.00 0.00 0

ATOM 5741 05* u D 45 42.107 111.469 255.820 1.00 0.00 0

ATOM 5742 C5* u D 45 43.221 111.873 256.646 1.00 0.00 c

ATOM 5743 C4* u D 45 43.919 113.073 256.036 1.00 0.00 c

ATOM 5744 04* u D 45 42.929 114.024 255.564 1.00 0.00 0

ATOM 5745 C3* u D 45 44.844 113.839 256.971 1.00 0.00 c

ATOM 5746 03* u D 45 45.963 114.297 256.216 1.00 0.00 0

ATOM 5747 C2* u D 45 43.986 115.023 257.417 1.00 0.00 c

ATOM 5748 02* u D 45 44.740 116.168 257.757 1.00 0.00 0

ATOM 5749 Cl* u D 45 43.143 115.282 256.168 1.00 0.00 c

ATOM 5750 Nl u D 45 41.825 115.880 256.444 1.00 0.00 N

ATOM 5751 C2 u D 45 41.553 117.135 255.916 1.00 0.00 c

ATOM 5752 02 u D 45 42.365 117.775 255.268 1.00 0.00 0

ATOM 5753 N3 u D 45 40.290 117.610 256.178 1.00 0.00 N

ATOM 5754 C4 u D 45 39.298 116.981 256.904 1.00 0.00 c

ATOM 5755 04 u D 45 38.203 117.526 257.031 1.00 0.00 0

ATOM 5756 C5 u D ^■45 39.663 115.700 257.430 1.00 0.00 c

ATOM 5757 C6 u D 45 40.884 115.206 257.189 1.00 0.00 c

ATOM 5758 P A D 46 47.308 113.675 256.313 1.00 0.00 P

ATOM 5759 OlP A D 46 48.278 114.194 255.317 1.00 0.00 0

ATOM 5760 02P A D 46 47.021112.213 256.371 1.00 0.00 0

ATOM 5761 05* A D 46 47.802 114.136 257.754 1.00 0.00 0

ATOM 5762 C5* A D 46 48.700 113.317 258.500 1.00 0.00 c

ATOM 5763 C4* A D 46 49.317 114.106 259.628 1.00 0.00 c

ATOM 5764 04* A D 46 49.219 113.304 260.828 1.00 0.00 0

ATOM 5765 C3* A D 46 50.793 114.458 259.465 1.00 0.00 c

ATOM 5766 03* A D 46 50.984 115.745 258.869 1.00 0.00 0

ATOM 5767 C2* A D 46 51.310 114.386 260.894 1.00 0.00 c

ATOM 5768 02* A D 46 51.045 115.570 261.622 1.00 0.00 0

ATOM 5769 Cl* A D 46 50.479 113.226 261.451 1.00 0.00 c

ATOM 5770 N9 A D 46 51.025 111.916 261.107 1.00 0.00 N

ATOM 5771 C8 A D 46 50.986 111.306 259.875 1.00 0.00 c

ATOM 5772 N7 A D 46 51.543 110.121 259.855 1.00 0.00 N

ATOM 5773 C5 A D 46 51.979 109.938 261.158 1.00 0.00 c

ATOM 5774 C6 A D 46 52.650 108.881 261.786 1.00 0.00 c

ATOM 5775 N6 A D 46 53.012 107.761 261.160 1.00 0.00 N

ATOM 5776 Nl A D 46 52.940 109.013 263.097 1.00 0.00 N

ATOM 5777 C2 A D 46 52.573 110.140 263.724 1.00 0.00 c

ATOM 5778 N3 A D 46 51.938 111.205 263.243 1.00 0.00 N

ATOM 5779 C4 A D 46 51.667 111.037 261.940 1.00 0.00 c

ATOM 5780 P U D 48 52.683 115.971 258.469 1.00 0.00 P

ATOM -5781 OlP U -48 - 53.320- 116.982 257.565- -1.00 .oo 0

ATOM 5782 02P U D 48 52.621114.640 257.799 1.00 0.00 0

Appendix 1—80 of372 IΛ

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nnppp-πnnpnzpnznononpnnppp-πnznzznnznznpnonpnnpop-ijnznzznnznznonpnpnnooo-onnznzonznonpnpnn

ATOM 6044 04* U D 60 64.021111.563 266.711 1.00 0.00 0

ATOM 6045 C3* U D 60 66.150 112.591 266.805 1.00 0.00 c

ATOM 6046 03* U D 60 66.749 112.316 268.105 1.00 0.00 0

ATOM 6047 C2* u D 60 66.195 111.387 265.881 1.00 0.00 c

ATOM 6048 02* u D 60 67.417 110.735 266.006 1.00 0.00 0

ATOM 6049 Cl* u D 60 65.011110.582 266.362 1.00 0.00 c

ATOM 6050 Nl u D 60 64.552 109.658 265.317 1.00 0.00 N

ATOM 6051 C2 u D 60 64.669 108.309 265.595 1.00 0.00 c

ATOM 6052 02 u D 60 65.122 107.928 266.672 1.00 0.00 0

ATOM 6053 N3 u D 60 64.248 107.420 264.645 1.00 0.00 N

ATOM 6054 C4 u D 60 63.733 107.823 263.448 1.00 0.00 c

ATOM 6055 04 u D 60 63.370 106.905 262.647 1.00 0.00 0

ATOM 6056 C5 u D 60 63.630 109.219 263.175 1.00 0.00 c

ATOM 6057 C6 u D 60 64.048 110.075 264.120 1.00 0.00 c

ATOM 6058 P c D 61 67.166 113.681 268.876 1.00 0.00 P

ATOM 6059 OlP c D 61 67.440 113.435 270.320 1.00 0.00 0

ATOM 6060 02P c D 61 65.985 114.558 268.642 1.00 0.00 0

ATOM 6061 05* c D 61 68.464 114.141 268.095 1.00 0.00 0

ATOM 6062 C5* c D 61 69.765 113.519 268.358 1.00 0.00 c

ATOM 6063 C4* c D 61 70.748 114.362 267.570 1.00 0.00 c

ATOM 6064 04* c D 61 70.782 113.923 266.233 1.00 0.00 0

ATOM 6065 C3* c D 61 70.370 115.836 267.494 1.00 0.00 c

ATOM 6066 03* c D 61 70.740 116.571 268.654 1.00 0.00 0

ATOM 6067 C2* c D 61 71.123 116.274 266.228 1.00 0.00 c

ATOM 6068 02* c D 61 72.468 116.511 266.627 1.00 0.00 0

ATOM 6069 Cl* c D 61 71.003 115.037 265.378 1.00 0.00 c

ATOM 6070 Nl c D 61 69.868 115.205 264.464 1.00 0.00 N

ATOM 6071 C2 c D 61 69.969 116.155 263.469 1.00 0.00 c

ATOM 6072 02 c D 61 70.985 116.826 263.374 1.00 0.00 0

ATOM 6073 N3 c D 61 68.909 116.302 262.625 1.00 0.00 N

ATOM 6074 C4 c D 61 67.784 115.545 262.747 1.00 0.00 c

ATOM 6075 N4 c D 61 66.764 115.721 261.904 1.00 0.00 N

ATOM 6076 C5 c D 61 67.680 114.565 263.784 1.00 0.00 c

ATOM 6077 C6 c D 61 68.737 114.436 264.598 1.00 0.00 c

ATOM 6078 P c D 62 70.417 118.127 268.851 1.00 0.00 P

ATOM 6079 OIP c D 62 71.090 118.664 270.082 1.00 0.00 0

ATOM 6080 02P c D 62 68.944 118.202 268.984 1.00 0.00 0

ATOM 6081 05* c D 62 70.989 118.799 267.511 1.00 0.00 0

ATOM 6082 C5* c D 62 72.234 119.534 267.609 1.00 0.00 c

ATOM 6083 C4* c D 62 72.572 120.093 266.255 1.00 0.00 c

ATOM 6084 04* c D 62 72.142 119.245 265.200 1.00 0.00 0

ATOM 6085 C3* c D 62 71.914 121.440 265.954 1.00 0.00 c

ATOM 6086 03* c D 62 72.567 122.561 266.580 1.00 0.00 0

ATOM 6087 C2* c D 62 71.978 121.476 264.436 1.00 0.00 c

ATOM 6088 02* c D 62 73.280 121.896 264.087 1.00 0.00 0

ATOM 6089 Cl* c D 62 71.765 120.014 264.083 1.00 0.00 c

ATOM 6090 Nl c D 62 70.331119.931 263.737 1.00 0.00 N

ATOM 6091 C2 c D 62 69.902 120.778 262.716 1.00 0.00 c

ATOM 6092 02 c D 62 70.692 121.513 262.148 1.00 0.00 0

ATOM 6093 N3 c D 62 68.579 120.740 262.386 1.00 0.00 N

ATOM 6094 C4 c D 62 67.695 119.925 263.023 1.00 0.00 c

ATOM 6095 N4 c D 62 66.418 119.938 262.652 1.00 0.00 N

ATOM 6096 C5 c D 62 68.154 119.073 264.069 1.00 0.00 c

ATOM 6097 C6 c D 62 69.452 119.118 264.385 1.00 0.00 c

ATOM 6098 P c D 63 71.684 123.352 267.696 1.00 0.00 P

ATOM 6099 OIP c D 63 72.551123.963 268.757 1.00 0.00 0

ATOM 6100 02P c D 63 70.826 122.284 268.266 1.00 0.00 0

ATOM 6101 05* c D 63 70.956 124.470 266.824 1.00 0.00 0

ATOM 6102 C5* c D 63 71.698 125.657 266.459 1.00 0.00 c

ATOM 6103 C4* c D 63 71.112 126.206 265.177 1.00 0.00 c

ATOM 6104 04* c D 63 70.737 125.127 264.326 1.00 0.00 0

ATOM 6105 C3* c D 63 69.840 127.025 265.342 1.00 0.00 c

ATOM 6106 03* c D 63 70.056 128.381 265.749 1.00 0.00 0

ATOM 6107 C2* c D 63 69.200 126.908 263.958 1.00 0.00 c

ATOM 6108 02* c D 63 69.857 127.880 263.132 1.00 0.00 0

ATOM 6109 Cl* c D 63 69.586 125.502 263.574 1.00 0.00 c

ATOM 6110 Nl c D 63 68.455 124.607 263.865 1.00 0.00 N

ATOM 6111 C2 c D 63 67.275 124.820 263.190 1.00 0.00 c

ATOM 6112 02 c D 63 67.169 125.722 262.370 1.00 0.00 0

ATOM 6113 N3 c D 63 66.217 123.988 263.471 1.00 0.00 N

ATOM 6114 C4 c D 63 66.321122.988 264.385 1.00 0.00 c

ATOM 6115 N4 c D 63 65.273 122.209 264.624 1.00 0.00 N

ATOM 6116 C5 c D 63 67.544 122.779 265.080 1.00 0.00 c

ATOM 6117 C6 c D 63 68.567 123.597 264.786 1.00 0.00 c

ATOM 6118 P c D 64 69.204 128.940 267.008 1.00 0.00 P

ATOM 6119 OlP c D 64 70.047 129.642 268.029 1.00 0.00 0

ATOM 6120 02P c D 64 68.604 127.700 267.568 1.00 0.00 0

ATOM 6121 05* c D 64 68.162 129.940 266.353 1.00 0.00 0

ATOM 6122 C5* c D 64 68.436 130.581 265.072 1.00 0.00 c

ATOM 6123 C4* c D 64 67.070 130.769 264.438 1.00 0.00 c

ATOM 6124 04* c D 64 66.726 129.605 263.693 1.00 0.00 0

ATOM 6125 C3* c D 64 65.918 130.944 265.420 1.00 0.00 c

ATOM 6126 03* c D 64 65.755 132.273 265.952 1.00 0.00 0

ATOM 6127 C2* c D 64 64.714 130.515 264.576 1.00 0.00 c

ATOM 6128 02* c D 64 64.326 131.617 263.784 1.00 0.00 0

ATOM 6129 Cl* c D 64 65.324- 129.392 263.750 -1.00 0..00 c

ATOM 6130 Nl c D 64 64.928 128.156 264.416 1.00 0.00 N

Appendix 1 — 84 of372 o :uuo-pρpuuρuououzuzuuρzuzzu pppuuououpuzupzupuuα.pppuupupupuzupzuzuuQ-pppuuouououzuzuu

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S eOSNrino^oO$Sm→33NSLnHKcON-O3SiD£rncroπ3tn£roHgiΛfcNn^l£o8co3NOikc ωKtEDrSjgoorH^in^c oi oO co r^røιoιnτft r.r c Hr rnrMrHrMcoτHr θcnσ rN.r.ιn fιntoω

333333333333333333333333333333333333333333333333333333333333333333333333333333333333333

^CP^lD^lO^lD^lO^lO^lO^lO^lO^lO^lO^LO^lO^lO^lO^locO^lO^lD^lOlO^lD^lO^lO^lO^lO^CO^lO^lO^lO^lO^lO^lD^lO^lO^lO^lO^lO^lO^lO^lOω

ΩΩΩΩΩΩΩΩΩΩαΩΩQΩQOΩΩΩΩΩΩΩΩΩΩαΩΩΩΩΩΩΩΩΩΩΩΩΩΩ ΩOΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩΩαΩΩQαΩΩΩΩΩ

UUUUUUUUU0U«UUU0UUUC3UUUUUUUUUU33333333333333333333UUUUUUUUUUUUUUUUUUUU13U13UUU0U

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H Mrπ^i tor^c c O HrMrO ini ^ocnoHrMro^i Dr_^ooo^OrHr^

3333333333333333333333333333333333333333555555555333333333333333333338888888838^:^333

ATOM 6218 06 G D 68 59.008 125.513 275.769 1.00 0.00 0

ATOM 6219 Nl G D 68 58.115 123.975 277.117 1.00 0.00 N

ATOM 6220 C2 G D 68 57.096 123.403 277.799 1.00 0.00 c

ATOM 6221 N2 G D 68 57.423 122.318 278.507 1.00 0.00 N

ATOM 6222 N3 G D 68 55.836 123.840 277.797 1.00 0.00 N

ATOM 6223 C4 G D 68 55.705 124.946 277.030 1.00 0.00 c

ATOM 6224 P C D 69 52.734 127.345 281.641 1.00 0.00 P

ATOM 6225 OlP C D 69 51.837 127.159 282.815 1.00 0.00 0

ATOM 6226 02P C D 69 53.293 128.721 281.572 1.00 0.00 0

ATOM 6227 05* C D 69 53.823 126.181 281.571 1.00 0.00 0

ATOM 6228 C5* C D 69 53.475 124.845 282.030 1.00 0.00 c

ATOM 6229 C4* C D 69 54.799 124.204 282.409 1.00 0.00 c

ATOM 6230 04* C D 69 55.586 124.042 281.246 1.00 0.00 0

ATOM 6231 C3* C D 69 55.670 125.013 283.367 1.00 0.00 c

ATOM 6232 03* C D 69 55.285 124.893 284.746 1.00 0.00 0

ATOM 6233 C2* C D 69 57.048 124.446 283.075 1.00 0.00 c

ATOM 6234 02* C D 69 57.178 123.233 283.800 1.00 0.00 0

ATOM 6235 Cl* C D 69 56.968 124.181 281.577 1.00 0.00 c

ATOM 6236 Nl C D 69 57.621 125.309 280.882 1.00 0.00 N

ATOM 6237 C2 C D 69 58.978 125.224 280.676 1.00 0.00 c

ATOM 6238 02 C D 69 59.615 124.241 281.055 1.00 0.00 0

ATOM 6239 N3 C D 69 59.593 126.260 280.038 1.00 0.00 N

ATOM 6240 C4 C D 69 58.901 127.356 279.617 1.00 0.00 c

ATOM 6241 N4 c D 69 59.564 128.343 278.993 1.00 0.00 N

ATOM 6242 C5 c D 69 57.498 127.432 279.834 1.00 0.00 c

ATOM 6243 C6 c D 69 56.913 126.405 280.466 1.00 0.00 c

ATOM 6244 P G D 70 55.420 126.191 285.704 1.00 0.00 P

ATOM 6245 OlP G D 70 54.339 126.262 286.733 1.00 0.00 0

ATOM 6246 02P G D 70 55.343 127.315 284.739 1.00 0.00 0

ATOM 6247 05* G D 70 56.839 125.955 286.408 1.00 0.00 0

ATOM 6248 C5* G D 70 57.256 124.570 286.593 1.00 0.00 c

ATOM 6249 C4* G D 70 58.764 124.568 286.631 1.00 0.00 c

ATOM 6250 04* G D 70 59.296 124.274 285.341 1.00 0.00 0

ATOM 6251 C3* G D 70 59.392 125.916 286.998 1.00 0.00 c

ATOM 6252 03* G D 70 59.391 126.162 288.401 1.00 0.00 0

ATOM 6253 C2* G D 70 60.791 125.787 286.402 1.00 0.00 c

ATOM 6254 02* G D 70 61.582 125.052 287.323 1.00 0.00 0

ATOM 6255 Cl* G D 70 60.516 124.987 285.140 1.00 0.00 c

ATOM 6256 N9 G D 70 60.443 125.921 284.009 1.00 0.00 N

ATOM 6257 C8 G D 70 59.347 126.444 283.393 1.00 0.00 c

ATOM 6258 N7 G D 70 59.624 127.258 282.407 1.00 0.00 N

ATOM 6259 C5 G D 70 61.019 127.279 282.372 1.00 0.00 c

ATOM 6260 C6 G D 70 61.934 127.970 281.535 1.00 0.00 c

ATOM 6261 06 G D 70 61.655 128.739 280.612 1.00 0.00 0

ATOM 6262 Nl G D 70 63.248 127.729 281.810 1.00 0.00 N

ATOM 6263 C2 G D 70 63.645 126.893 282.812 1.00 0.00 c

ATOM 6264 N2 G D 70 64.959 126.763 282.965 1.00 0.00 N

ATOM 6265 N3 G D 70 62.836 126.227 283.631 1.00 0.00 N

ATOM 6266 C4 G D 70 61.541 126.460 283.352 1.00 0.00 c

ATOM 6267 P G D 71 60.054 127.505 289.012 1.00 0.00 P

ATOM 6268 OlP G D 71 59.786 127.593 290.482 1.00 0.00 0

ATOM 6269 02P G D 71 59.371 128.585 288.248 1.00 0.00 0

ATOM 6270 05* G D 71 61.593 127.338 288.673 1.00 0.00 0

ATOM 6271 C5* G D 71 62.552 126.705 289.558 1.00 0.00 c

ATOM 6272 C4* G D 71 63.913 127.152 289.044 1.00 0.00 c

ATOM 6273 04* G D 71 63.955 126.965 287.632 1.00 0.00 0

ATOM 6274 C3* G D 71 64.239 128.616 289.241 1.00 0.00 c

ATOM 6275 03* G D 71 64.742 128.943 290.539 1.00 0.00 0

ATOM 6276 C2* G D 71 65.282 128.857 288.139 1.00 0.00 c

ATOM 6277 02* G D 71 66.520 128.390 288.656 1.00 0.00 0

ATOM 6278 ci* G D 71 64.758 127.975 287.036 1.00 0.00 c

ATOM 6279 N9 G D 71 63.974 128.755 286.060 1.00 0.00 N

ATOM 6280 C8 G D 71 62.608 128.687 285.853 1.00 0.00 c

ATOM 6281 N7 G D 71 62.182 129.491 284.915 1.00 0.00 N

ATOM 6282 C5 G D 71 63.338 130.121 284.464 1.00 0.00 c

ATOM 6283 C6 G D 71 63.541 131.104 283.455 1.00 0.00 c

ATOM 6284 06 G D 71 62.689 131.621 282.736 1.00 0.00 0

ATOM 6285 Nl G D 71 64.850 131.489 283.298 1.00 0.00 N

ATOM 6286 C2 G D 71 65.860 130.969 284.052 1.00 0.00 c

ATOM 6287 N2 G D 71 67.078 131.446 283.784 1.00 0.00 N

ATOM 6288 N3 G D 71 65.725 130.056 285.008 1.00 0.00 N

ATOM 6289 C4 G D 71 64.444 129.676 285.157 1.00 0.00 c

ATOM 6290 P A D 72 65.171 130.470 290.847 1.00 0.00 P

ATOM 6291 OlP A D 72 65.522 130.679 292.286 1.00 0.00 0

ATOM 6292 02P A D 72 63.946 131.225 290.454 1.00 0.00 0

ATOM 6293 05* A D 72 66.412 130.706 289.879 1.00 0.00 0

ATOM 6294 C5* A D 72 67.734 131.016 290.394 1.00 0.00 c

ATOM 6295 C4* A D 72 68.440 131.845 289.349 1.00 0.00 c

ATOM 6296 04* A D 72 68.019 131.461 288.050 1.00 0.00 0

ATOM 6297 C3* A D 72 68.158 133.341 289.400 1.00 0.00 c

ATOM 6298 03* A D 72 68.943 134.051 290.377 1.00 0.00 0

ATOM 6299 C2* A D 72 68.484 133.790 287.971 1.00 0.00 c

ATOM 6300 02* A D 72 69.902 133.931 287.878 1.00 0.00 0

ATOM 6301 Cl* A D 72 68.010 132.594 287.175 1.00 0.00 c

ATOM 6302 N9 A D 72 66.658 132.842 286.643 1.00 0.00 N

• • -ATOM - 6303 C8- • A D 72 -65.486 1-32.207 287.010 1.00 0.00 c

ATOM 6304 N7 A D 72 64.435 132.641 286.354 1.00 0.00 N

Appendix 1 — 86 of372 ATOM 6305 C5 A D 72 64.954133.613 285.496 1.00 0.00 c

ATOM 6306 C6 A D 72 64.320 134.434 284.546 1.00 0.00 c

ATOM 6307 N6 A D 72 63.029 134.416 284.280 1.00 0.00 N

ATOM 6308 Nl A D 72 65.147 135.295 283.873 1.00 0.00 N

ATOM 6309 C2 A D 72 66.495 135.334 284.132 1.00 0.00 c

ATOM 6310 N3 A D 72 67.142 134.582 285.021 1.00 0.00 N

ATOM 6311 C4 A D 72 66.312 133.741 285.670 1.00 0.00 c

ATOM 6312 P G D 73 69.333 135.677 290.822 1.00 0.00 P

ATOM 6313 OlP G D 73 70.759 135.790 291.263 1.00 0.00 0

ATOM 6314 02P G D 73 68.379 135.698 291.962 1.00 0.00 0

ATOM 6315 05* G D 73 68.950 136.665 289.643 1.00 0.00 0

ATOM 6316 C5* G D 73 69.832 137.771 289.332 1.00 0.00 c

ATOM 6317 C4* G D 73 69.769 138.021 287.840 1.00 0.00 c

ATOM 6318 04* G D 73 68.951 137.019 287.228 1.00 0.00 0

ATOM 6319 C3* G D 73 69.114 139.343 287.434 1.00 0.00 c

ATOM 6320 03* G D 73 69.998 140.465 287.507 1.00 0.00 0

ATOM 6321 C2* G D 73 68.659 139.028 286.011 1.00 0.00 c

ATOM 6322 02* G D 73 69.802 139.198 285.177 1.00 0.00 0

ATOM 6323 Cl* G D 73 68.266 137.568 286.112 1.00 0.00 c

ATOM 6324 N9 G D 73 66.793 137.496 286.247 1.00 0.00 N

ATOM 6325 C8 G D 73 66.056 136.813 287.174 1.00 0.00 c

ATOM 6326 N7 G D 73 64.763 136.951 287.040 1.00 0.00 N

ATOM 6327 C5 G D 73 64.637 137.796 285.935 1.00 0.00 c

ATOM 6328 C6 G D 73 63.490 138.320 285.281 1.00 0.00 c

ATOM 6329 06 G D 73 62.297 138.138 285.572 1.00 0.00 0

ATOM 6330 Nl G D 73 63.769 139.132 284.211 1.00 0.00 N

ATOM 6331 C2 G D 73 65.040 139.396 283.818 1.00 0.00 c

ATOM 6332 N2 G 0 73 65.143 140.206 282.751 1.00 0.00 N

ATOM 6333 N3 G D 73 66.153 138.938 284.384 1.00 0.00 N

ATOM 6334 C4 G D 73 65.865 138.134 285.443 1.00 0.00 c

ATOM 6335 P C D 74 69.397 141.857 287.531 1.00 0.00 P

ATOM 6336 OlP C D 74 70.494 142.901 287.693 1.00 0.00 0

ATOM 6337 02P C D 74 68.486 141.823 288.703 1.00 0.00 0

ATOM 6338 05* C D 74 68.544 141.891 286.200 1.00 0.00 0

ATOM 6339 C5* c D 74 69.093 141.557 284.896 1.00 0.00 c

ATOM 6340 C4* c D 74 68.140 142.125 283.870 1.00 0.00 c

ATOM 6341 04* c D 74 66.850 141.549 284.020 1.00 0.00 0

ATOM 6342 C3* c D 74 67.899 143.626 284.010 1.00 0.00 c

ATOM 6343 03* c D 74 68.954 144.417 283.463 1.00 0.00 0

ATOM 6344 C2* c D 74 66.562 143.767 283.263 1.00 0.00 c

ATOM 6345 02* c D 74 66.925 143.523 281.873 1.00 0.00 0

ATOM 6346 Cl* c D 74 65.832 142.554 283.748 1.00 0.00 c

ATOM 6347 Nl c D 74 65.076 142.747 284.981 1.00 0.00 N

ATOM 6348 C2 c D 74 63.925 143.508 284.949 1.00 0.00 c

ATOM 6349 02 c D 74 63.547 144.011 283.908 1.00 0.00 0

ATOM 6350 N3 c D 74 63.217 143.663 286.121 1.00 0.00 N

ATOM 6351 C4 c D 74 63.630 143.105 287.281 1.00 0.00 c

ATOM 6352 N4 c D 74 62.914 143.288 288.393 1.00 0.00 N

ATOM 6353 C5 c D 74 64.806 142.328 287.299 1.00 0.00 c

ATOM 6354 C6 c D 74 65.492 142.175 286.157 1.00 0.00 c

ATOM 6355 P c D 75 69.496 145.448 284.591 1.00 0.00 P

ATOM 6356 OlP c D 75 70.942 145.572 284.191 1.00 0.00 0

ATOM 6357 02P c D 75 69.237 145.000 286.010 1.00 0.00 0

ATOM 6358 05* c D 75 68.617 146.796 284.396 1.00 0.00 0

ATOM 6359 C5* c D 75 68.426 147.016 282.954 1.00 0.00 c

ATOM 6360 C4* c D 75 67.054 147.644 282.825 1.00 0.00 c

ATOM 6361 04* c D 75 66.046 146.789 283.325 1.00 0.00 0

ATOM 6362 C3* c D 75 66.884 148.930 283.621 1.00 0.00 c

ATOM 6363 03* c D 75 67.555 150.024 283.019 1.00 0.00 0

ATOM 6364 C2* c D 75 65.372 149.044 283.661 1.00 0.00 c

ATOM 6365 02* c D 75 64.981 149.482 282.359 1.00 0.00 0

ATOM 6366 Cl* c D 75 64.977 147.579 283.820 1.00 0.00 c

ATOM 6367 Nl c D 75 64.673 147.342 285.241 1.00 0.00 N

ATOM 6368 C2 c D 75 63.541 148.018 285.710 1.00 0.00 c

ATOM 6369 02 c D 75 62.902 148.731 284.943 1.00 0.00 0

ATOM 6370 N3 c D 75 63.200 147.844 287.015 1.00 0.00 N

ATOM 6371 C4 c D 75 63.920 147.051 287.855 1.00 0.00 c

ATOM 6372 N4 c D 75 63.526 146.926 289.114 1.00 0.00 N

ATOM 6373 C5 c D 75 65.061 146.365 287.360 1.00 0.00 c

ATOM 6374 C6 c D 75 65.384 146.546 286.063 1.00 0.00 c

ATOM 6375 P A D 76 67.857 150.426 284.439 1.00 0.00 P

ATOM 6376 OlP A D 76 67.773 151.801 283.916 1.00 0.00 0

ATOM 6377 02P A D 76 69.187 149.823 284.680 1.00 0.00 0

ATOM 6378 05* A D 76 66.954 150.120 285.725 1.00 0.00 0

ATOM 6379 C5* A D 76 65.574 150.522 285.554 1.00 0.00 c

ATOM 6380 C4* A D 76 64.966 150.526 286.920 1.00 0.00 c

ATOM 6381 04* A D 76 65.753 149.779 287.816 1.00 0.00 0

ATOM 6382 C3* A D 76 64.683 151.858 287.583 1.00 0.00 c

ATOM 6383 03* A D 76 63.361 151.932 288.126 1.00 0.00 0

ATOM 6384 C2* A D 76 65.756 151.952 288.670 1.00 0.00 c

ATOM 6385 02* A D 76 65.230 152.784 289.690 1.00 0.00 0

ATOM 6386 Cl* A D 76 65.882 150.503 289.061 1.00 0.00 c

ATOM 6387 N9 A D 76 67.203 150.222 289.637 1.00 0.00 N

ATOM 6388 C8 A D 76 . 68.295 149.703 288.994 1.00 0.00 c

ATOM 6389 N7 A D 76 69.347 149.564 289.760 1.00 0.00 N

ATOM ^• -6390 €5 - A D- 76 68.905 150.029 290.999 1.00 0.00 c

ATOM 6391 C6 A D 76 69.566 150.131 292.249 1.00 0.00 c

Appendix 1 — 87 of 372 ATOM 6392 N6 A D 76 70.744 149.807 292.472 1.00 0.00

ATOM 6393 Nl A D 76 68.794 150.641 293.262 1.00 0.00

ATOM 6394 C2 A D 76 67.504 151.005 293.064 1.00 0.00

ATOM 6395 N3 A D 76 66.839 150.926 291.914 1.00 0.00

ATOM 6396 C4 A D 76 67.594 150.427 290.927 1.00 0.00

TE 6397 A D 76

ATOM 6398 P U 1 1 9.248 97.344 283.458 1.00 0.00 p

ATOM 6399 OlP U 1 1 8.764 96.486 282.352 1.00 0.00 o

ATOM 6400 02P U 1 1 9.069 96.805 284.825 1.00 0.00 0

ATOM 6401 05* U 1 1 8.563 98.786 283.356 1.00 0.00 0

ATOM 6402 C5* U 1 1 8.892 99.785 284.340 1.00 0.00 C

ATOM 6403 C4* U 1 1 8.176 101.082 284.019 1.00 0.00 c

ATOM 6404 04* U 1 1 8.690 101.605 282.760 1.00 0.00 0

ATOM 6405 C3* U 1 1 6.669 100.973 283.785 1.00 0.00 c

ATOM 6406 03* U 1 1 5.945 100.960 285.007 1.00 0.00 0

ATOM 6407 C2* U 1 1 6.386 102.217 282.931 1.00 0.00 c

ATOM 6408 02* u 1 1 6.374 103.379 283.714 1.00 0.00 0

ATOM 6409 Cl* u 1 1 7.645 102.259 282.058 1.00 0.00 c

ATOM 6410 Nl u 1 1 7.447 101.562 280.757 1.00 0.00 N

ATOM 6411 C2 u 1 1 6.790 102.256 279.768 1.00 0.00 c

ATOM 6412 02 u 1 1 6.376 103.392 279.922 1.00 0.00 0

ATOM 6413 N3 u 1 1 6.626 101.579 278.577 1.00 0.00 N

ATOM 6414 C4 u 1 1 7.053 100.298 278.297 1.00 0.00 C

ATOM 6415 04 u 1 1 6.848 99.795 277.191 1.00 0.00 0

ATOM 6416 C5 u 1 1 7.732 99.650 279.395 1.00 0.00 C

ATOM 6417 C6 u 1 1 7.906 100.286 280.566 1.00 0.00 C

ATOM 6418 P u 1 2 4.601 100.397 285.104 1.00 0.00 P

ATOM 6419 OlP u 1 2 4.143 100.343 286.511 1.00 0.00 0

ATOM 6420 02P u 1 2 4.691 99.097 284.400 1.00 0.00 0

ATOM 6421 05* u 1 2 3.664 101.392 284.273 1.00 0.00 0

ATOM 6422 C5* u 1 2 3.435 102.720 284.779 1.00 0.00 C

ATOM 6423 C4* u 1 2 2.570 103.502 283.809 1.00 0.00 C

ATOM 6424 04* u 1 2 3.309 103.691 282.568 1.00 0.00 0

ATOM 6425 C3* u 1 2 1.276 102.817 283.368 1.00 0.00 C

ATOM 6426 03* u 1 2 0.237 102.990 284.321 1.00 0.00 0

ATOM 6427 C2* u 1 2 0.987 103.511 282.030 1.00 0.00 c

ATOM 6428 02* u 1 2 0.465 104.798 282.226 1.00 0.00 0

ATOM 6429 Cl* u 1 2 2.407 103.666 281.474 1.00 0.00 c

ATOM 6430 Nl u 1 2 2.784 102.535 280.581 1.00 0.00 N

ATOM 6431 C2 u 1 2 2.319 102.575 279.288 1.00 0.00 c

ATOM 6432 02 u 1 2 1.625 103.483 278.862 1.00 0.00 0

ATOM 6433 N3^' u 1 2 2.690 101.512 278.491 1.00 0.00 N

ATOM 6434 C4 u 1 2 3.468 100.437 278.868 1.00 0.00 C

ATOM 6435 04 u 1 2 3.734 99.542 278.063 1.00 0.00 0

ATOM 6436 C5 u 1 2 3.908 100.482 280.243 1.00 0.00 c

ATOM 6437 C6 u 1 2 3.562 101.508 281.041 1.00 0.00 c

ATOM 6438 P u 1 3 -0.903 102.079 284.397 1.00 0.00 P

ATOM 6439 OIP u 1 3 -1.744 102.370 285.578 1.00 0.00 0

ATOM 6440 02P u 1 3 -0.302 100.727 284.343 1.00 0.00 0

ATOM 6441 05* u 1 3 -1.745 102.343 283.061 1.00 0.00 0

ATOM 6442 C5* u 1 3 -2.421 103.605 282.901 1.00 0.00 c

ATOM 6443 C4* u 1 3 -3.104 103.659 281.550 1.00 0.00 c

ATOM 6444 04* u 1 3 -2.086 103.639 280.506 1.00 0.00 0

ATOM 6445 C3* u 1 3 -4.004 102.471 281.209 1.00 0.00 c

ATOM 6446 03* u 1 3 -5.295 102.604 281.785 1.00 0.00 0

ATOM 6447 C2* u 1 3 -4.022 102.512 279.674 1.00 0.00 c

ATOM 6448 02* u 1 3 -4.863 103.530 279.203 1.00 0.00 0

ATOM 6449 cl* u 1 3 -2.578 102.930 279.380 1.00 0.00 c

ATOM 6450 Nl u 1 3 -1.693 101.756 279.141 1.00 0.00 N

ATOM 6451 C2 u 1 3 -1.736 101.184 277.893 1.00 0.00 c

ATOM 6452 02 u 1 3 -2.457 101.595 277.000 1.00 0.00 0

ATOM 6453 N3 u 1 3 -0.902 100.100 277.708 1.00 0.00 N

ATOM 6454 C4 u 1 3 -0.050 99.553 278.646 1.00 0.00 c

ATOM 6455 04 u 1 3 0.652 98.579 278.364 1.00 0.00 0

ATOM 6456 C5 u 1 3 -0.074 100.221 279.925 1.00 0.00 c

ATOM 6457 C6 u 1 3 -0.876 101.280 280.133 1.00 0.00 c

ATOM 6458 P u 1 4 -6.296 102.388 282.881 1.00 0.00 P

ATOM 6459 oip u 1 4 -5.389 101.922 283.952 1.00 0.00 0

ATOM 6460 02P u 1 4 -6.993 101.331 282.113 1.00 0.00 0

ATOM 6461 05* u 1 4 -7.372 103.403 283.492 1.00 0.00 0

ATOM 6462 C5* u 1 4 -6.912 104.515 284.283 1.00 0.00 c

ATOM 6463 C4* u 1 4 -8.094 105.241 284.892 1.00 0.00 c

ATOM 6464 04* u 1 4 -8.519 106.297 283.982 1.00 0.00 0

ATOM 6465 C3* u 1 4 -9.356 104.403 285.101 1.00 0.00 c

ATOM 6466 03* u 1 4 -9.295 103.647 286.301 1.00 0.00 0

ATOM 6467 C2* u 1 4 -10.453 105.477 285.122 1.00 0.00 c

ATOM 6468 02* u 1 4 -10.473 106.160 286.345 1.00 0.00 0

ATOM 6469 ci* u 1 4 -9.928 106.447 284.059 1.00 0.00 c

ATOM 6470 Nl u 1 4 -10.502 106.167 282.713 1.00 0.00 N

ATOM 6471 C2 u 1 4 -11.767 106.643 282.460 1.00 0.00 c

ATOM 6472 02 u 1 4 -12.413 107.269 283.282 1.00 0.00 0

ATOM 6473 N3 u 1 4 -12.265 106.365 281.204 1.00 0.00 N

ATOM 6474 C4 u 1 4 -11.621 105.668 280.202 1.00 0.00 C

ATOM 6475 04 u 1 4 -12.170 105.481 279.115 1.00 0.00 0

ATOM 6476 C5 u 1 4 -10.299 105.209 280.561 1.00 0.00 c ATOM 6477 .C6 - u. 1 .4. . --9.789. 105,466^81.777.. .1.0Q. 0.00 . c

ATOM 6478 P u 1 5 -10.100 102.445 286.499 1.00 0.00 P

Appendix 1 — 88 of 372 IΛ

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ATOM 6653 CA GLU E 141 -11.684 44.031 274.871 1.00 0.00 c

ATOM 6654 CA LEU E 142 -12.300 40.346 275.479 1.00 0.00 c

ATOM 6655 CA GLU E 143 -8.680 40.007 276.564 1.00 0.00 c

ATOM 6656 CA ARG E 144 -9.131 42.438 279.438 1.00 0.00 c

ATOM 6657 CA LEU E 145 -12.786 41.697 280.218 1.00 0.00 c

ATOM 6658 CA GLN E 146 -11.723 38.104 280.654 1.00 0.00 c

ATOM 6659 CA LYS E 147 -8.843 39.372 282.806 1.00 0.00 c

ATOM 6660 CA TYR E 148 -10.882 41.279 285.395 1.00 0.00 c

ATOM 6661 CA LEU E 149 -14.399 39.946 284.942 1.00 0.00 c

ATOM 6662 CA SER E 150 -13.625 36.206 284.890 1.00 0.00 c

ATOM 6663 CA GLY E 151 -14.675 35.629 288.505 1.00 0.00 c

ATOM 6664 CA PHE E 152 -17.035 38.583 288.698 1.00 0.00 c

ATOM 6665 CA ARG E 153 -18.712 36.748 285.823 1.00 0.00 c

ATOM 6666 CA LEU E 154 -21.335 34.972 287.977 1.00 0.00 c

ATOM 6667 CA LEU E 155 -22.621 37.783 290.207 1.00 0.00 c

ATOM 6668 CA LYS E 156 -26.158 38.403 288.927 1.00 0.00 c

ATOM 6669 CA ARG E 157 -27.039 40.661 291.905 1.00 0.00 c

ATOM 6670 CA LEU E 158 -25.050 42.081 294.823 1.00 0.00 c

ATOM 6671 CA PRO E 159 -23.572 39.180 296.831 1.00 0.00 c

ATOM 6672 CA ASP E 160 -24.723 38.165 300.309 1.00 0.00 c

ATOM 6673 CA ALA E 161 -21.294 38.479 301.799 1.00 0.00 c

ATOM 6674 CA ILE E 162 -17.649 38.859 300.966 1.00 0.00 c

ATOM 6675 CA PHE E 163 -14.807 36.559 301.853 1.00 0.00 c

ATOM 6676 CA VAL E 164 -11.884 38.931 301.669 1.00 0.00 c

ATOM 6677 CA VAL E 165 -8.309 37.843 302.241 1.00 0.00 c

ATOM 6678 CA ASP E 166 -6.131 40.808 303.254 1.00 0.00 c

ATOM 6679 CA PRO E 167 -8.783 43.427 304.228 1.00 0.00 c

ATOM 6680 CA THR E 168 -6.157 46.122 304.571 1.00 0.00 c

ATOM 6681 CA LYS E 169 -4.948 45.371 301.066 1.00 0.00 c

ATOM 6682 CA GLU E 170 -8.558 44.849 299.960 1.00 0.00 c

ATOM 6683 CA ALA E 171 -9.905 47.815 301.951 1.00 0.00 c

ATOM 6684 CA ILE E 172 -11.722 49.424 299.018 1.00 0.00 c

ATOM 6685 CA ALA E 173 -13.749 46.225 298.678 1.00 0.00 c

ATOM 6686 CA VAL E 174 -14.512 46.046 302.389 1.00 0.00 c

ATOM 6687 CA ARG E 175 -15.608 49.694 302.375 1.00 0.00 c

ATOM 6688 CA GLU E 176 -18.068 49.114 299.534 1.00 0.00 c

ATOM 6689 CA ALA E 177 -19.589 46.231 301.497 1.00 0.00 c

ATOM 6690 CA ARG E 178 -20.173 48.354 304.593 1.00 0.00 c

ATOM 6691 CA LYS E 179 -22.009 51.058 302.630 1.00 0.00 c

ATOM 6692 CA LEU E 180 -24.164 48.354 301.110 1.00 0.00 c

ATOM 6693 CA PHE E 181 -24.576 46.447 304.392 1.00 0.00 c

ATOM 6694 CA ILE E 182 -23.063 43.380 302.856 1.00 0.00 c

ATOM 6695 CA PRO E 183 -21.538 41.147 305.566 1.00 0.00 c

ATOM 6696 CA VAL E 184 -17.753 41.015 305.590 1.00 0.00 c

ATOM 6697 CA ILE E 185 -15.743 37.848 306.247 1.00 0.00 c

ATOM 6698 CA ALA E 186 -11.960 38.060 306.293 1.00 0.00 c

ATOM 6699 CA LEU E 187 -8.759 36.126 306.915 1.00 0.00 c

ATOM 6700 CA ALA E 188 -7.047 39.064 308.573 1.00 0.00 c

ATOM 6701 CA ASP E 189 -3.886 39.459 310.626 1.00 0.00 c

ATOM 6702 CA THR E 190 -1.703 41.815 312.673 1.00 0.00 c

ATOM 6703 CA ASP E 191 -1.788 44.820 310.326 1.00 0.00 c

ATOM 6704 CA SER E 192 -5.545 45.163 309.794 1.00 0.00 c

ATOM 6705 CA ASP E 193 -8.574 46.779 311.440 1.00 0.00 c

ATOM 6706 CA PRO E 194 -10.587 44.009 313.142 1.00 0.00 c

ATOM 6707 CA ASP E 195 -13.516 46.383 313.759 1.00 0.00 c

ATOM 6708 CA LEU E 196 -14.380 46.533 310.072 1.00 0.00 c

ATOM 6709 CA VAL E 197 -14.544 42.796 309.574 1.00 0.00 c

ATOM 6710 CA ASP E 198 -17.884 41.257 310.481 1.00 0.00 c

ATOM 6711 CA TYR E 199 -16.516 37.708 310.700 1.00 0.00 c

ATOM 6712 CA ILE E 200 -12.779 37.720 311.362 1.00 0.00 c

ATOM 6713 CA ILE E 201 -10.440 34.785 310.790 1.00 0.00 c

ATOM 6714 CA PRO E 202 -7.352 36.124 312.622 1.00 0.00 c

ATOM 6715 CA GLY E 203 -4.294 34.468 311.179 1.00 0.00 c

ATOM 6716 CA ASN E 204 -1.500 34.694 308.625 1.00 0.00 c

ATOM 6717 CA ASP E 205 -3.037 36.784 305.798 1.00 0.00 c

ATOM 6718 CA ASP E 206 0.040 35.912 303.780 1.00 0.00 c

ATOM 6719 CA ALA E 207 1.747 32.607 302.937 1.00 0.00 c

ATOM 6720 CA ILE E 208 -0.008 30.111 300.685 1.00 0.00 c

ATOM 6721 CA ARG E 209 0.266 27.269 303.199 1.00 0.00 c

ATOM 6722 CA SER E 210 -2.184 29.373 305.258 1.00 0.00 c

ATOM 6723 CA ILE E 211 -4.502 31.102 302.793 1.00 0.00 c

ATOM 6724 CA GLN E 212 -4.958 27.740 301.078 1.00 0.00 c

ATOM 6725 CA LEU E 213 -5.972 26.034 304.315 1.00 0.00 c

ATOM 6726 CA ILE E 214 -8.620 28.444 305.539 1.00 0.00 c

ATOM 6727 CA LEU E 215 -10.176 29.171 302.169 1.00 0.00 c

ATOM 6728 CA SER E 216 -10.177 25.548 301.014 1.00 0.00 c

ATOM 6729 CA ARG E 217 -12.061 24.509 304.168 1.00 0.00 c

ATOM 6730 CA ALA E 218 -14.435 27.447 304.067 1.00 0.00 c

ATOM 6731 CA VAL E 219 -15.298 26.078 300.607 1.00 0.00 c

ATOM 6732 CA ASP E 220 -15.673 22.452 301.672 1.00 0.00 c

ATOM 6733 CA LEU E 221 -18.100 23.846 304.238 1.00 0.00 c

ATOM 6734 CA ILE E 222 -20.038 25.641 301.487 1.00 0.00 c

ATOM 6735 CA ILE E 223 -20.495 22.384 299.557 1.00 0.00 c

ATOM 6736 CA GLN E 224 -20.879 20.244 302.662 1.00 0.00 c

ATOM 6737 CA ALA E 225 -23.761 22.555 303.519 1.00 0.00 c

ATOM 6738 CA ARG E 226 -25.264 22.382 300.052 1.00 0.00 c

ATOM 6739 CA GLY E 227 -25.205 18.605 299.882 1.00 σ.oo c

Appendix 1 — 91 of 372 IΛ

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HHHHHHHHHHHHH HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH

il l t δδδδδδδδδδδδδ δ; θHrMro^Lotor^coσιoHr rπ^ι u3r^c»cnorH Mrπ^ιn or^ooc θ HrM ^^^^^^^^ ^in OLoinLoio oioiniototo Ot iOt iOtOi r^r^r^r^t^r^r^r^

CDcilococD≥δcocoLicDCDCDJDCDCDCDCDLDiDteLDLO≥COC≥≥≥≥≥≥

o in o in o ιn in o n O in o in

CN CN CO CO 'M- M" in in MD MD r~ r- OO 00

ATOM 6827 CA VAL F 75 -55.394 70.220 254.949 1.00 0.00 c

ATOM 6828 CA VAL F 76 -53.471 69.944 251.672 1.00 0.00 c

ATOM 6829 CA ILE F 77 -55.952 68.027 249.514 1.00 0.00 c

ATOM 6830 CA GLY F 78 -59.050 69.871 250.666 1.00 0.00 c

ATOM 6831 CA ARG F 79 -62.735 68.939 250.875 1.00 0.00 c

ATOM 6832 CA GLY F 80 -63.106 65.894 248.642 1.00 0.00 c

ATOM 6833 CA GLY F 81 -60.091 67.302 246.846 1.00 0.00 c

ATOM 6834 CA GLU F 82 -61.262 70.845 246.133 1.00 0.00 c

ATOM 6835 CA ARG F 83 -58.128 72.609 247.388 1.00 0.00 c

ATOM 6836 CA ILE F 84 -55.679 70.376 245.534 1.00 0.00 c

ATOM 6837 CA ARG F 85 -57.605 71.986 242.677 1.00 0.00 c

ATOM 6838 CA VAL F 86 -57.046 75.600 243.700 1.00 0.00 c

ATOM 6839 CA LEU F 87 -53.327 75.116 244.281 1.00 0.00 c

ATOM 6840 CA ARG F 88 -52.682 72.694 241.407 1.00 0.00 c

ATOM 6841 CA GLU F 89 -54.216 75.427 239.258 1.00 0.00 c

ATOM 6842 CA GLU F 90 -52.608 78.376 241.061 1.00 0.00 c

ATOM 6843 CA LEU F 91 -49.489 76.425 240.114 1.00 0.00 c

ATOM 6844 CA ALA F 92 -49.846 76.781 236.340 1.00 0.00 c

ATOM 6845 CA LYS F 93 -50.732 80.468 236.783 1.00 0.00 c

ATOM 6846 CA LEU F 94 -47.058 80.530 237.740 1.00 0.00 c

ATOM 6847 CA THR F 95 -45.574 77.922 235.412 1.00 0.00 c

ATOM 6848 CA GLY F 96 -47.320 77.459 232.087 1.00 0.00 c

ATOM 6849 CA LYS F 97 -45.197 74.302 232.147 1.00 0.00 c

ATOM 6850 CA ASN F 98 -48.229 72.117 233.076 1.00 0.00 c

ATOM 6851 CA VAL F 99 -47.345 70.229 236.264 1.00 0.00 c

ATOM 6852 CA ALA F 100 -48.634 67.535 238.637 1.00 0.00 c

ATOM 6853 CA LEU F 101 -48.836 67.825 242.449 1.00 0.00 c

ATOM 6854 CA ASN F 102 -48.609 64.598 244.481 1.00 0.00 c

ATOM 6855 CA VAL F 103 -48.872 64.506 248.294 1.00 0.00 c

ATOM 6856 CA GLN F 104 -47.169 62.019 250.592 1.00 0.00 c

ATOM 6857 CA GLU F 105 -47.919 61.787 254.306 1.00 0.00 c

ATOM 6858 CA VAL F 106 -45.247 62.175 256.982 1.00 0.00 c

ATOM 6859 CA GLN F 107 -45.100 58.976 259.047 1.00 0.00 c

ATOM 6860 CA ASN F 108 -44.561 60.565 262.474 1.00 0.00 c

ATOM 6861 CA PRO F 109 -43.862 64.304 262.132 1.00 0.00 c

ATOM 6862 CA ASN F 110 -41.914 63.614 265.308 1.00 0.00 c

ATOM 6863 CA LEU F 111 -38.893 62.628 263.240 1.00 0.00 c

ATOM 6864 CA SER F 112 -38.983 65.559 260.822 1.00 0.00 c

ATOM 6865 CA ALA F 113 -36.337 68.044 261.897 1.00 0.00 c

ATOM 6866 CA PRO F 114 -38.208 70.778 259.961 1.00 0.00 c

ATOM 6867 CA LEU F 115 -41.390 69.911 261.780 1.00 0.00 c

ATOM 6868 CA VAL F 116 -39.871 69.511 265.250 1.00 0.00 c

ATOM 6869 CA ALA F 117 -38.238 72.886 264.559 1.00 0.00 c

ATOM 6870 CA GLN F 118 -41.380 74.668 263.349 1.00 0.00 c

ATOM 6871 CA ARG F 119 -43.134 72.939 266.229 1.00 0.00 c

ATOM 6872 CA VAL F 120 -40.800 74.707 268.665 1.00 0.00 c

ATOM 6873 CA ALA F 121 -40.636 77.897 266.632 1.00 0.00 c

ATOM 6874 CA GLU F 122 -44.410 78.235 267.015 1.00 0.00 c

ATOM 6875 CA GLN F 123 -44.583 77.634 270.765 1.00 0.00 c

ATOM 6876 CA ILE F 124 -41.917 80.299 271.174 1.00 0.00 c

ATOM 6877 CA GLU F 125 -44.032 82.697 269.148 1.00 0.00 c

ATOM 6878 CA ARG F 126 -46.976 81.975 271.426 1.00 0.00 c

ATOM 6879 CA ARG F 127 -44.784 82.849 274.433 1.00 0.00 c

ATOM 6880 CA PHE F 128 -44.038 79.427 275.947 1.00 0.00 c

ATOM 6881 CA ALA F 129 -41.074 78.774 278.237 1.00 0.00 c

ATOM 6882 CA VAL F 130 -38.252 78.230 275.757 1.00 0.00 c

ATOM 6883 CA ARG F 131 -36.133 75.746 277.692 1.00 0.00 c

ATOM 6884 CA ARG F 132 -39.264 73.666 278.384 1.00 0.00 c

ATOM 6885 CA ALA F 133 -40.538 73.700 274.807 1.00 0.00 c

ATOM 6886 CA ILE F 134 -37.058 72.524 273.869 1.00 0.00 c

ATOM 6887 CA LYS F 135 -36.680 69.713 276.414 1.00 0.00 c

ATOM 6888 CA GLN F 136 -40.203 68.596 275.492 1.00 0.00 c

ATOM 6889 CA ALA F 137 -39.385 68.535 271.785 1.00 0.00 c

ATOM 6890 CA VAL F 138 -36.197 66.552 272.334 1.00 0.00 c

ATOM 6891 CA GLN F 139 -38.224 64.139 274.400 1.00 0.00 c

ATOM 6892 CA ARG F 140 -40.981 63.688 271.800 1.00 0.00 c

ATOM 6893 CA VAL F 141 -38.379 63.085 269.080 1.00 0.00 c

ATOM 6894 CA MET F 142 -36.295 60.939 271.359 1.00 0.00 c

ATOM 6895 CA GLU F 143 -39.440 59.233 272.683 1.00 0.00 c

ATOM 6896 CA SER F 144 -40.609 58.035 269.255 1.00 0.00 c

ATOM 6897 CA GLY F 145 -37.713 56.260 267.579 1.00 0.00 c

ATOM 6898 CA ALA F 146 -34.555 58.261 266.832 1.00 0.00 c

ATOM 6899 CA LYS F 147 -31.136 57.086 267.975 1.00 0.00 c

ATOM 6900 CA GLY F 148 -30.427 60.712 268.858 1.00 0.00 c

ATOM 6901 CA ALA F 149 -31.784 64.261 268.722 1.00 0.00 c

ATOM 6902 CA LYS F 150 -30.960 67.864 269.645 1.00 0.00 c

ATOM 6903 CA VAL F 151 -32.669 71.263 269.528 1.00 0.00 c

ATOM 6904 CA ILE F 152 -31.147 74.747 269.618 1.00 0.00 c

ATOM 6905 CA VAL F 153 -32.902 78.065 270.115 1.00 0.00 c

ATOM 6906 CA SER F 154 -31.163 81.311 269.149 1.00 0.00 c

ATOM 6907 CA GLY F 155 -31.276 84.313 271.446 1.00 0.00 c

ATOM 6908 CA ARG F 156 -33.457 86.799 273.330 1.00 0.00 c

ATOM 6909 CA ILE F 157 -34.985 83.867 275.102 1.00 0.00 c

ATOM 6910 CA GLY F 158 -38.056 85.140 276.907 1.00 0.00 c

ATOM 6911 CA GLY F 159 -37.611 88.529 275.295 1.00 0.00 c

ATOM . .6912 CA ALA F. 160 ..-3.4.553 89.064 277.497 .1.00 .0-00 c

ATOM 6913 CA GLU F 161 -32.486 92.130 276.543 1.00 0.00 c

Appendix 1 — 93 of 372 IΛ

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ATOM 7349 CA ALA I 29 55.910 79.984 343.759 1.00 0.00 c

ATOM 7350 CA LEU I 30 53.836 76.857 344.244 1.00 0.00 c

ATOM 7351 CA GLU I 31 54.432 76.630 347.987 1.00 0.00 c

ATOM 7352 CA ASN I 32 53.910 80.386 348.240 1.00 0.00 c

ATOM 7353 CA TYR I 33 50.325 79.658 347.228 1.00 0.00 c

ATOM 7354 CA GLY.I 34 49.718 76.327 348.929 1.00 0.00 c

ATOM 7355 CA ALA I 35 50.589 74.100 345.995 1.00 0.00 c

ATOM 7356 CA ARG I 36 51.171 70.636 347.470 1.00 0.00 c

ATOM 7357 CA VAL I 37 53.074 68.926 344.619 1.00 0.00 c

ATOM 7358 CA GLU I 38 51.404 65.507 344.297 1.00 0.00 c

ATOM 7359 CA LYS I 39 53.632 .64.642 341.345 1.00 0.00 c

ATOM 7360 CA VAL I 40 55.396 65.697 338.172 1.00 0.00 c

ATOM 7361 CA GLU I 41 56.339 64.845 334.596 1.00 0.00 c

ATOM 7362 CA GLU I 42 58.838 66.566 332.319 1.00 0.00 c

ATOM 7363 CA LEU I 43 58.405 65.699 328.635 1.00 0.00 c

ATOM 7364 CA GLY I 44 60.769 68.629 328.218 1.00 0.00 c

ATOM 7365 CA LEU I 45 61.255 69.570 324.574 1.00 0.00 c

ATOM 7366 CA ARG I 46 58.504 69.169 321.983 1.00 0.00 c

ATOM 7367 CA ARG I 47 57.869 70.394 318.427 1.00 0.00 c

ATOM 7368 CA LEU I 48 54.932 72.812 318.727 1.00 0.00 c

ATOM 7369 CA ALA I 49 52.132 72.718 316.160 1.00 0.00 c

ATOM 7370 CA TYR I 50 52.768 76.402 315.558 1.00 0.00 c

ATOM 7371 CA PRO I 51 55.484 78.785 316.793 1.00 0.00 c

ATOM 7372 CA ILE I 52 55.241 80.301 320.265 1.00 0.00 c

ATOM 7373 CA ALA I 53 57.262 83.477 320.739 1.00 0.00 c

ATOM 7374 CA LYS I 54 58.788 82.933 317.285 1.00 0.00 c

ATOM 7375 CA ASP I 55 60.377 79.785 318.732 1.00 0.00 c

ATOM 7376 CA PRO I 56 58.953 76.607 317.043 1.00 0.00 c

ATOM 7377 CA GLN I 57 59.723 74.386 320.055 1.00 0.00 c

ATOM 7378 CA GLY I 58 58.922 74.364 323.742 1.00 0.00 c

ATOM 7379 CA TYR I 59 60.024 72.898 327.073 1.00 0.00 c

ATOM 7380 CA PHE I 60 57.254 71.278 329.113 1.00 0.00 c

ATOM 7381 CA LEU I 61 56.603 70.924 332.821 1.00 0.00 c

ATOM 7382 CA TRP I 62 53.552 69.124 334.223 1.00 0.00 c

ATOM 7383 CA TYR I 63 52.662 69.370 337.914 1.00 0.00 c

ATOM 7384 CA GLN I 64 49.643 67.751 339.542 1.00 0.00 c

ATOM 7385 CA VAL I 65 48.969 69.757 342.709 1.00 0.00 c

ATOM 7386 CA GLU I 66 46.478 70.187 345.522 1.00 0.00 c

ATOM 7387 CA MET I 67 45.800 73.723 346.750 1.00 0.00 c

ATOM 7388 CA PRO I 68 43.326 76.410 347.918 1.00 0.00 c

ATOM 7389 CA GLU I 69 41.170 77.162 344.876 1.00 0.00 c

ATOM 7390 CA ASP I 70 40.754 80.712 346.188 1.00 0.00 c

ATOM 7391 CA ARG I 71 44.325 81.317 344.978 1.00 0.00 c

ATOM 7392 CA VAL I 72 44.675 79.183 341.840 1.00 0.00 c

ATOM 7393 CA ASN I 73 44.162 82.308 339.781 1.00 0.00 c

ATOM 7394 CA ASP I 74 46.988 84.165 341.568 1.00 0.00 c

ATOM 7395 CA LEU I 75 49.229 81.109 341.398 1.00 0.00 c

ATOM 7396 CA ALA I 76 49.141 81.546 337.631 1.00 0.00 c

ATOM 7397 CA ARG I 77 49.430 85.351 337.584 1.00 0.00 c

ATOM 7398 CA GLU I 78 52.651 84.608 339.384 1.00 0.00 c

ATOM 7399 CA LEU I 79 53.725 81.797 337.095 1.00 0.00 c

ATOM 7400 CA ARG I 80 53.211 84.000 334.018 1.00 0.00 c

ATOM 7401 CA ILE I 81 55.459 86.798 335.363 1.00 0.00 c

ATOM 7402 CA ARG I 82 58.598 84.931 334.322 1.00 0.00 c

ATOM 7403 CA ASP I 83 59.958 85.972 330.911 1.00 0.00 c

ATOM 7404 CA ASN I 84 61.019 82.434 330.018 1.00 0.00 c

ATOM 7405 CA VAL I 85 57.511 81.254 330.853 1.00 0.00 c

ATOM 7406 CA ARG I 86 55.545 81.372 327.624 1.00 0.00 c

ATOM 7407 CA ARG I 87 52.456 79.327 328.628 1.00 0.00 c

ATOM 7408 CA VAL I 88 50.644 78.391 331.818 1.00 0.00 c

ATOM 7409 CA MET I 89 47.490 76.293 331.994 1.00 0.00 c

ATOM 7410 CA VAL I 90 46.009 75.185 335.326 1.00 0.00 c

ATOM 7411 CA VAL I 91 43.264 72.589 335.001 1.00 0.00 c

ATOM 7412 CA LYS I 92 40.904 70.862 337.452 1.00 0.00 c

ATOM 7413 CA SER I 93 41.986 67.236 337.543 1.00 0.00 c

ATOM 7414 CA GLN I 94 39.357 64.961 336.057 1.00 0.00 c

ATOM 7415 CA GLU I 95 38.573 61.254 336.091 1.00 0.00 c

ATOM 7416 CA PRO I 96 39.861 59.840 332.798 1.00 0.00 c

ATOM 7417 CA PHE I 97 36.763 59.557 330.607 1.00 0.00 c

ATOM 7418 CA LEU I 98 37.604 56.428 328.570 1.00 0.00 c

ATOM 7419 CA ALA I 99 36.307 55.569 325.101 1.00 0.00 c

ATOM 7420 CA ASN I 100 36.329 52.842 322.448 1.00 0.00 c

ATOM 7421 CA ALA I 101 36.648 50.208 325.187 1.00 0.00 c

TER 7422 ALA I 101

ATOM 7423 CA ALA 3 2 13.214 71.655 262.779 1.00 0.00 c

ATOM 7424 CA ARG 3 3 11.964 70.902 266.332 1.00 0.00 c

ATOM 7425 CA ARG 3 4 11.286 67.193 265.750 1.00 0.00 c

ATOM 7426 CA ARG 3 5 13.541 65.323 263.296 1.00 0.00 c

ATOM 7427 CA ARG 3 6 17.100 66.172 262.371 1.00 0.00 c

ATOM 7428 CA ALA 3 7 16.195 67.111 258.783 1.00 0.00 c

ATOM 7429 CA GLU 3 8 18.308 64.829 256.597 1.00 0.00 c

ATOM 7430 CA VAL 3 9 20.284 66.272 253.699 1.00 0.00 c

ATOM 7431 CA ARG 3 10 18.689 66.181 250.244 1.00 0.00 c

ATOM 7432 CA GLN 3 11 20.951 63.907 248.164 1.00 0.00 c

ATOM 7433 CA LEU 3 12 21.646 65.353 244.713 1.00 0.00 c

ATOM. .7.434 -CA GLN 3 -13 .-21.818 -63.-544.241.375.. .1.00. .0.00. c

ATOM 7435 CA PRO 3 14 25.441 63.548 240.108 1.00 0.00 c

Appendix 1 — 99 of 372 ATOM 7436 CA ASP 3 15 26.757 65.722 237.276 1.00 0.00 C

ATOM 7437 CA LEU 3 16 25.680 64.986 233.690 1.00 0.00 c

ATOM 7438 CA VAL 3 17 29.350 65.153 232.666 1.00 0.00 c

ATOM 7439 CA TYR 3 18 31.560 64.459 235.674 1.00 0.00 c

ATOM 7440 CA GLY 3 19 28.906 62.475 237.526 1.00 0.00 c

ATOM 7441 CA ASP 3 20 30.107 64.426 240.533 1.00 0.00 c

ATOM 7442 CA VAL 3 21 27.407 65.520 242.973 1.00 0.00 c

ATOM 7443 CA LEU 3 22 29.502 68.353 244.406 1.00 0.00 c

ATOM 7444 CA VAL 3 23 29.345 69.867 240.942 1.00 0.00 c

ATOM 7445 CA THR 3 24 25.548 69.779 240.744 1.00 0.00 c

ATOM 7446 CA ALA 3 25 25.521 71.513 244.086 1.00 0.00 c

ATOM 7447 CA PHE 3 26 27.715 74.335 242.727 1.00 0.00 c

ATOM 7448 CA ILE 3 27 25.552 74.539 239.617 1.00 0.00 c

ATOM 7449 CA ASN 3 28 22.469 74.849 241.809 1.00 0.00 c

ATOM 7450 CA LYS 3 29 24.126 77.748 243.597 1.00 0.00 c

ATOM 7451 CA ILE 3 30 24.669 79.480 240.263 1.00 0.00 c

ATOM 7452 CA MET 3 31 21.113 78.826 239.115 1.00 0.00 c

ATOM 7453 CA ARG 3 32 18.446 81.464 239.653 1.00 0.00 c

ATOM 7454 CA ASP 3 33 14.697 81.216 238.962 1.00 0.00 c

ATOM 7455 CA GLY 3 34 15.214 77.525 238.342 1.00 0.00 c

ATOM 7456 CA LYS 3 35 16.773 78.264 234.949 1.00 0.00 c

ATOM 7457 CA LYS 3 36 18.995 75.237 235.557 1.00 0.00 c

ATOM 7458 CA ASN 3 37 20.036 75.013 231.894 1.00 0.00 c

ATOM 7459 CA LEU 3 38 21.690 78.425 231.754 1.00 0.00 c

ATOM 7460 CA ALA 3 39 23.179 77.463 235.115 1.00 0.00 c

ATOM 7461 CA ALA 3 40 24.687 74.201 233.840 1.00 0.00 c

ATOM 7462 CA ARG 3 41 25.984 75.905 230.725 1.00 0.00 c

ATOM 7463 CA ILE 3 42 27.739 78.682 232.608 1.00 0.00 c

ATOM 7464 CA PHE 3 43 29.585 76.130 234.718 1.00 0.00 c

ATOM 7465 CA TYR 3 44 30.617 74.001 231.767 1.00 0.00 c

ATOM 7466 CA ASP 3 45 31.611 76.948 229.560 1.00 0.00 c

ATOM 7467 CA ALA 3 46 33.708 77.934 232.555 1.00 0.00 c

ATOM 7468 CA CYS 3 47 35.269 74.484 232.800 1.00 0.00 c

ATOM 7469 CA LYS 3 48 36.340 74.898 229.196 1.00 0.00 c

ATOM 7470 CA ILE 3 49 37.800 78.293 230.106 1.00 0.00 c

ATOM 7471 CA ILE 3 50 39.752 76.534 232.834 1.00 0.00 c

ATOM 7472 CA GLN 3 51 41.033 74.178 230.133 1.00 0.00 c

ATOM 7473 CA GLU 3 52 42.318 76.854 227.810 1.00 0.00 c

ATOM 7474 CA LYS 3 53 43.913 79.451 230.089 1.00 0.00 c

ATOM 7475 CA THR 3 54 45.085 76.561 232.335 1.00 0.00 c

ATOM 7476 CA GLY 3 55 46.462 73.236 231.147 1.00 0.00 c

ATOM 7477 CA GLN 3 56 44.834 71.495 234.101 1.00 0.00 c

ATOM 7478 CA GLU 3 57 41.660 69.397 234.229 1.00 0.00 c

ATOM 7479 CA PRO 3 58 38.802 71.699 235.272 1.00 0.00 c

ATOM 7480 CA LEU 3 59 37.285 69.203 237.745 1.00 0.00 c

ATOM 7481 CA LYS 3 60 40.474 69.252 239.848 1.00 0.00 c

ATOM 7482 CA VAL 3 61 40.823 73.048 239.698 1.00 0.00 c

ATOM 7483 CA PHE 3 62 37.269 73.261 241.008 1.00 0.00 c

ATOM 7484 CA LYS 3 63 37.671 70.875 243.923 1.00 0.00 c

ATOM 7485 CA GLN 3 64 40.958 72.545 244.826 1.00 0.00 c

ATOM 7486 CA ALA 3 65 39.117 75.871 244.979 1.00 0.00 c

ATOM 7487 CA VAL 3 66 36.312 74.625 247.221 1.00 0.00 c

ATOM 7488 CA GLU 3 67 39.068 73.367 249.491 1.00 0.00 c

ATOM 7489 CA ASN 3 68 40.780 76.735 250.003 1.00 0.00 c

ATOM 7490 CA VAL 3 69 37.411 78.444 250.487 1.00 0.00 c

ATOM 7491 CA LYS 3 70 36.059 76.181 253.252 1.00 0.00 c

ATOM 7492 CA PRO 3 71 36.291 77.967 256.609 1.00 0.00 c

ATOM 7493 CA ARG 3 72 37.387 75.679 259.443 1.00 0.00 c

ATOM 7494 CA MET 3 73 36.452 78.055 262.276 1.00 0.00 c

ATOM 7495 CA GLU 3 74 33.631 80.576 262.305 1.00 0.00 c

ATOM 7496 CA VAL 3 75 32.117 82.912 264.849 1.00 0.00 c

ATOM 7497 CA ARG 3 76 28.531 82.419 266.058 1.00 0.00 c

ATOM 7498 CA SER 3 77 26.807 85.092 268.117 1.00 0.00 c

ATOM 7499 CA ARG 3 78 25.324 84.344 271.539 1.00 0.00 c

ATOM 7500 CA ARG 3 79 23.886 86.293 274.454 1.00 0.00 c

ATOM 7501 CA VAL 3 80 25.876 85.563 277.594 1.00 0.00 c

ATOM 7502 CA GLY 3 81 25.189 87.613 280.699 1.00 0.00 c

ATOM 7503 CA GLY 3 82 24.343 90.875 278.965 1.00 0.00 c

ATOM 7504 CA ALA 3 83 26.409 91.537 275.842 1.00 0.00 c

ATOM 7505 CA ASN 3 84 26.165 89.265 272.799 1.00 0.00 c

ATOM 7506 CA TYR 3 85 29.612 87.663 272.718 1.00 0.00 c

ATOM 7507 CA GLN 3 86 30.693 86.178 269.377 1.00 0.00 c

ATOM 7508 CA VAL 3 87 31.681 82.608 270.247 1.00 0.00 c

ATOM 7509 CA PRO 3 88 34.210 80.957 267.869 1.00 0.00 c

ATOM 7510 CA MET 3 89 33.731 77.349 266.891 1.00 0.00 c

ATOM 7511 CA GLU 3 90 34.378 74.591 264.384 1.00 0.00 c

ATOM 7512 CA VAL 3 91 32.344 74.257 261.225 1.00 0.00 c

ATOM 7513 CA SER 3 92 30.475 71.099 260.293 1.00 0.00 c

ATOM 7514 CA PRO 3 93 31.788 69.277 257.247 1.00 0.00 c

ATOM 7515 CA ARG 3 94 28.333 69.906 255.798 1.00 0.00 c

ATOM 7516 CA ARG 3 95 28.250 73.649 256.491 1.00 0.00 c

ATOM 7517 CA GLN 3 96 31.794 74.099 255.171 1.00 0.00 c

ATOM 7518 CA GLN 3 97 30.663 73.068 251.724 1.00 0.00 c

ATOM 7519 CA SER 3 98 27.494 75.171 251.695 1.00 0.00 c

ATOM 7520 CA LEU 3 99 29.589 78.204 252.607 1.00 0.00 c

ATOM 7521 CA ALA 3 100 32.429 77.434 250.195 1.00 0.00 c

ATOM 7522 CA LEU 3 101 30.196 77.007 247.148 1.00 0.00 c

Appendix 1 — 100 of 372 ATOM 7523 CA ARG 3 102 28.038 79.950 248.143 1.00 0.00 c

ATOM 7524 CA TRP 3 103 31.058 82.188 248.665 1.00 0.00 c

ATOM 7525 CA LEU 3 104 32.532 81.197 245.312 1.00 0.00 c

ATOM 7526 CA VAL 3 105 29.436 82.080 243.299 1.00 0.00 c

ATOM 7527 CA GLN 3 106 29.103 85.278 245.312 1.00 0.00 c

ATOM 7528 CA ALA 3 107 32.659 86.513 244.788 1.00 0.00 c

ATOM 7529 CA ALA 3 108 32.451 85.281 241.224 1.00 0.00 c

ATOM 7530 CA ASN 3 109 29.467 87.505 240.570 1.00 0.00 c

ATOM 7531 CA GLN 3 110 31.468 90.189 242.333 1.00 0.00 c

ATOM 7532 CA ARG 3 111 34.117 90.181 239.606 1.00 0.00 c

ATOM 7533 CA PRO 3 112 34.237 92.634 236.657 1.00 0.00 c

ATOM 7534 CA GLU 3 113 34.428 90.567 233.435 1.00 0.00 c

ATOM 7535 CA ARG 3 114 31.099 91.083 231.648 1.00 0.00 c

ATOM 7536 CA ARG 3 115 30.605 87.321 231.009 1.00 0.00 c

ATOM 7537 CA ALA 3 116 28.987 85.200 233.702 1.00 0.00 c

ATOM 7538 CA ALA 3 117 30.747 82.024 232.554 1.00 0.00 c

ATOM 7539 CA VAL 3 118 34.101 83.810 232.831 1.00 0.00 c

ATOM 7540 CA ARG 3 119 33.671 85.250 236.299 1.00 0.00 c

ATOM 7541 CA ILE 3 120 33.164 81.695 237.444 1.00 0.00 c

ATOM 7542 CA ALA 3 121 36.090 80.434 235.412 1.00 0.00 c

ATOM 7543 CA HIS 3 122 38.472 83.074 236.730 1.00 0.00 c

ATOM 7544 CA GLU 3 123 37.141 82.976 240.292 1.00 0.00 c

ATOM 7545 CA LEU 3 124 37.705 79.230 240.566 1.00 0.00 c

ATOM 7546 CA MET 3 125 41.301 79.564 239.351 1.00 0.00 c

ATOM 7547 CA ASP 3 126 42.088 82.471 241.688 1.00 0.00 c

ATOM 7548 CA ALA 3 127 40.567 80.408 244.489 1.00 0.00 c

ATOM 7549 CA ALA 3 128 42.799 77.483 243.580 1.00 0.00 c

ATOM 7550 CA GLU 3 129 45.901 79.710 243.730 1.00 0.00 c

ATOM 7551 CA GLY 3 130 44.786 80.955 247.130 1.00 0.00 c

ATOM 7552 CA LYS 3 131 43.715 84.417 246.015 1.00 0.00 c

ATOM 7553 CA GLY 3 132 40.380 85.976 245.090 1.00 0.00 c

ATOM 7554 CA GLY 3 133 37.293 87.400 246.758 1.00 0.00 c

ATOM 7555 CA ALA 3 134 36.148 83.925 247.748 1.00 0.00 c

ATOM 7556 CA VAL 3 135 39.195 83.042 249.805 1.00 0.00 c

ATOM 7557 CA LYS 3 136 39.132 86.523 251.296 1.00 0.00 c

ATOM 7558 CA LYS 3 137 35.832 85.867 253.078 1.00 0.00 c

ATOM 7559 CA LYS 3 138 37.074 82.448 254.142 1.00 0.00 c

ATOM 7560 CA GLU 3 139 40.239 83.832 255.704 1.00 0.00 c

ATOM 7561 CA ASP 3 140 38.232 86.784 257.067 1.00 0.00 c

ATOM 7562 CA VAL 3 141 35.990 84.363 258.930 1.00 0.00 c

ATOM 7563 CA GLU 3 142 38.831 82.446 260.541 1.00 0.00 c

ATOM 7564 CA ARG 3 143 40.413 85.791 261.437 1.00 0.00 c

ATOM 7565 CA MET 3 144 37.145 86.860 263.073 1.00 0.00 c

ATOM 7566 CA ALA 3 145 37.246 83.664 265.141 1.00 0.00 c

ATOM 7567 CA GLU 3 146 40.582 83.203 266.888 1.00 0.00 c

ATOM 7568 CA ALA 3 147 40.254 86.981 267.429 1.00 0.00 c

ATOM 7569 CA ASN 3 148 37.370 86.454 269.824 1.00 0.00 c

ATOM 7570 CA ARG 3 149 39.131 83.330 270.993 1.00 0.00 c

ATOM 7571 CA ALA 3 150 38.733 84.556 274.568 1.00 0.00 c

ATOM 7572 CA TYR 3 151 34.980 84.046 274.665 1.00 0.00 c

ATOM 7573 CA ALA 3 152 35.667 80.544 273.358 1.00 0.00 c

ATOM 7574 CA HIS 3 153 35.016 79.050 276.783 1.00 0.00 c

ATOM 7575 CA TYR 3 154 31.348 79.386 275.845 1.00 0.00 c

ATOM 7576 CA ARG 3 155 32.162 76.485 273.507 1.00 0.00 c

ATOM 7577 CA TRP 3 156 28.501 75.842 272.654 1.00 0.00 c

TER 7578 TRP 3 156

ATOM 7579 CA MET K 1 -1.510 70.638 341.704 1.00 0.00 c

ATOM 7580 CA LEU K 2 -4.785 68.717 341.350 1.00 0.00 c

ATOM 7581 CA THR K 3 -7.090 71.722 341.321 1.00 0.00 c

ATOM 7582 CA ASP K 4 -10.464 69.896 341.105 1.00 0.00 c

ATOM 7583 CA PRO K 5 -10.600 66.221 342.213 1.00 0.00 c

ATOM 7584 CA ILE K 6 -14.243 65.818 341.176 1.00 0.00 c

ATOM 7585 CA ALA K 7 -13.754 67.325 337.763 1.00 0.00 c

ATOM 7586 CA ASP K 8 -10.642 65.233 337.416 1.00 0.00 c

ATOM 7587 CA MET K 9 -12.730 62.114 337.889 1.00 0.00 c

ATOM 7588 CA LEU K 10 -15.520 63.000 335.483 1.00 0.00 c

ATOM 7589 CA THR K 11 -12.871 63.670 332.878 1.00 0.00 c

ATOM 7590 CA ARG K 12 -10.915 60.482 333.502 1.00 0.00 c

ATOM 7591 CA ILE K 13 -14.263 58.731 332.929 1.00 0.00 c

ATOM 7592 CA ARG K 14 -15.152 60.814 329.889 1.00 0.00 c

ATOM 7593 CA ASN K 15 -11.665 60.185 328.507 1.00 0.00 c

ATOM 7594 CA ALA 16 -11.584 56.418 329.141 1.00 0.00 c

ATOM 7595 CA THR K 17 -15.022 55.764 327.768 1.00 0.00 c

ATOM 7596 CA ARG K 18 -14.167 57.594 324.548 1.00 0.00 c

ATOM 7597 CA VAL K 19 -11.535 54.967 323.842 1.00 0.00 c

ATOM 7598 CA TYR K 20 -13.661 52.238 325.344 1.00 0.00 c

ATOM 7599 CA LYS K 21 -11.539 51.200 328.279 1.00 0.00 c

ATOM 7600 CA GLU K 22 -13.077 48.371 330.296 1.00 0.00 c

ATOM 7601 CA SER 23 -11.855 49.691 333.675 1.00 0.00 c

ATOM 7602 CA THR K 24 -10.234 53.062 334.654 1.00 0.00 c

ATOM 7603 CA ASP K 25 -8.659 54.235 337.929 1.00 0.00 c

ATOM 7604 CA VAL K 26 -9.170 57.484 339.849 1.00 0.00 c

ATOM 7605 CA PRO K 27 -7.600 58.409 343.212 1.00 0.00 c

ATOM 7606 CA ALA K 28 -10.091 57.591 345.971 1.00 0.00 c

ATOM 7607 CA SER K 29 -11.868 60.186 348.088 1.00 0.00 c

ATOM - 7608 .CA. ARG K 30. . --14.972 .59.624 35.0.244. 1.00 0.00 c

ATOM 7609 CA PHE K 31 -16.813 62.228 348.173 1.00 0.00 c

Appendix 1 — 101 of 372 ATOM 7610 CA LYS K 32 -15.780 60.745 344.812 1.00 0.00 c

ATOM 7611 CA GLU K 33 -16.969 57.340 345.985 1.00 0.00 c

ATOM 7612 CA GLU K 34 -20.257 58.968 346.955 1.00 0.00 c

ATOM 7613 CA ILE K 35 -20.701 60.183 343.397 1.00 0.00 c

ATOM 7614 CA LEU K 36 -19.789 56.852 341.826 1.00 0.00 c

ATOM 7615 CA ARG K 37 -22.527 55.280 344.011 1.00 0.00 c

ATOM 7616 CA ILE K 38 -25.095 57.261 341.986 1.00 0.00 c

ATOM 7617 CA LEU K 39 -23.361 56.648 338.686 1.00 0.00 c

ATOM 7618 CA ALA K 40 -23.856 52.956 339.265 1.00 0.00 c

ATOM 7619 CA ARG K 41 -27.391 53.084 340.652 1.00 0.00 c

ATOM 7620 CA GLU K 42 -28.477 55.292 337.768 1.00 0.00 c

ATOM 7621 CA GLY K 43 -26.953 52.636 335.548 1.00 0.00 c

ATOM 7622 CA PHE K 44 -24.210 54.749 333.928 1.00 0.00 c

ATOM 7623 CA ILE K 45 -21.376 52.477 334.978 1.00 0.00 c

ATOM 7624 CA LYS K 46 -21.157 48.744 335.539 1.00 0.00 c

ATOM 7625 CA GLY K 47 -19.986 49.767 338.986 1.00 0.00 c

ATOM 7626 CA TYR K 48 -16.715 50.518 340.758 1.00 0.00 c

ATOM 7627 CA GLU K 49 -14.473 49.112 343.496 1.00 0.00 c

ATOM 7628 CA ARG K 50 -11.732 50.175 345.901 1.00 0.00 c

ATOM 7629 CA VAL K 51 -8.257 49.134 344.794 1.00 0.00 c

ATOM 7630 CA ASP K 52 -4.652 49.914 345.738 1.00 0.00 c

ATOM 7631 CA VAL K 53 -2.316 51.312 343.071 1.00 0.00 c

ATOM 7632 CA ASP K 54 1.338 51.615 344.083 1.00 0.00 c

ATOM 7633 CA GLY K 55 0.144 51.488 347.669 1.00 0.00 c

ATOM 7634 CA LYS K 56 -2.298 54.338 347.358 1.00 0.00 c

ATOM 7635 CA PRO K 57 -6.123 54.090 347.323 1.00 0.00 c

ATOM 7636 CA TYR K 58 -7.976 54.246 344.012 1.00 0.00 c

ATOM 7637 CA LEU K 59 -11.419 53.519 342.711 1.00 0.00 c

ATOM 7638 CA ARG K 60 -11.692 51.221 339.704 1.00 0.00 c

ATOM 7639 CA VAL K 61 -14.520 52.454 337.573 1.00 0.00 c

ATOM 7640 CA TYR K 62 -16.068 49.783 335.390 1.00 0.00 c

ATOM 7641 CA LEU K 63 -17.247 51.400 332.199 1.00 0.00 c

ATOM 7642 CA LYS K 64 -20.358 50.392 330.277 1.00 0.00 c

ATOM 7643 CA TYR K 65 -21.222 50.751 326.589 1.00 0.00 c

ATOM 7644 CA GLY K 66 -23.976 49.928 324.166 1.00 0.00 c

ATOM 7645 CA PRO K 67 -23.647 47.006 321.765 1.00 0.00 c

ATOM 7646 CA ARG K 68 -21.527 46.787 318.618 1.00 0.00 c

ATOM 7647 CA ARG K 69 -23.032 48.528 315.587 1.00 0.00 c

ATOM 7648 CA GLN K 70 -23.666 48.035 311.858 1.00 0.00 c

ATOM 7649 CA GLY K 71 -22.106 49.723 308.852 1.00 0.00 c

ATOM 7650 CA PRO K 72 -18.769 51.567 309.058 1.00 0.00 c

ATOM 7651 CA ASP K 73 -17.465 52.376 312.538 1.00 0.00 c

ATOM 7652 CA PRO K 74 -18.947 49.549 314.639 1.00 0.00 c

ATOM 7653 CA ARG K 75 -18.068 51.483 317.782 1.00 0.00 c

ATOM 7654 CA PRO K 76 -20.710 51.091 320.503 1.00 0.00 c

ATOM 7655 CA GLU K 77 -22.972 53.983 321.474 1.00 0.00 c

ATOM 7656 CA GLN K 78 -21.842 55.389 324.813 1.00 0.00 c

ATOM 7657 CA VAL K 79 -24.056 54.935 327.846 1.00 0.00 c

ATOM 7658 CA ILE K 80 -22.544 58.173 329.112 1.00 0.00 c

ATOM 7659 CA HIS K 81 -23.132 60.475 326.157 1.00 0.00 c

ATOM 7660 CA HIS K 82 -22.444 63.401 328.424 1.00 0.00 c

ATOM 7661 CA ILE K 83 -21.001 64.294 331.811 1.00 0.00 c

ATOM 7662 CA ARG K 84 -20.068 67.930 332.525 1.00 0.00 c

ATOM 7663 CA ARG 85 -18.838 69.639 335.733 1.00 0.00 c

ATOM 7664 CA ILE 86 -20.883 72.603 336.849 1.00 0.00 c

ATOM 7665 CA SER K 87 -20.067 73.925 340.262 1.00 0.00 c

ATOM 7666 CA LYS K 88 -16.298 74.513 340.096 1.00 0.00 c

ATOM 7667 CA PRO K 89 -13.866 76.258 342.437 1.00 0.00 c

ATOM 7668 CA GLY K 90 -13.945 79.977 341.814 1.00 0.00 c

ATOM 7669 CA ARG K 91 -17.536 79.682 340.562 1.00 0.00 c

ATOM 7670 CA ARG K 92 -19.448 77.577 343.013 1.00 0.00 c

ATOM 7671 CA VAL K 93 -23.028 76.848 341.974 1.00 0.00 c

ATOM 7672 CA TYR K 94 -25.850 76.205 344.431 1.00 0.00 c

ATOM 7673 CA VAL K 95 -29.571 75.778 343.814 1.00 0.00 c

ATOM 7674 CA GLY K 96 -32.779 75.911 345.810 1.00 0.00 c

ATOM 7675 CA VAL K 97 -35.109 72.932 345.599 1.00 0.00 c

ATOM 7676 CA LYS K 98 -37.222 75.006 343.214 1.00 0.00 c

ATOM 7677 CA GLU K 99 -34.200 75.592 340.926 1.00 0.00 c

ATOM 7678 CA ILE K 100 -32.930 72.007 340.575 1.00 0.00 c

ATOM 7679 CA PRO K 101 -32.630 71.650 336.781 1.00 0.00 c

ATOM 7680 CA ARG K 102 -34.461 69.064 334.688 1.00 0.00 c

ATOM 7681 CA VAL K 103 -31.649 67.453 332.718 1.00 0.00 c

ATOM 7682 CA ARG K 104 -32.280 66.260 329.169 1.00 0.00 c

ATOM 7683 CA ARG K 105 -36.056 66.491 329.593 1.00 0.00 c

ATOM 7684 CA GLY K 106 -35.782 63.884 332.318 1.00 0.00 c

ATOM 7685 CA LEU K 107 -33.673 61.333 330.423 1.00 0.00 c

ATOM 7686 CA GLY K 108 -30.497 62.614 332.025 1.00 0.00 c

ATOM 7687 CA ILE K 109 -29.618 63.372 335.599 1.00 0.00 c

ATOM 7688 CA ALA K 110 -27.906 65.953 337.725 1.00 0.00 c

ATOM 7689 CA ILE K 111 -25.909 65.143 340.811 1.00 0.00 c

ATOM 7690 CA LEU K 112 -26.321 67.525 343.723 1.00 0.00 c

ATOM 7691 CA SER K 113 -24.617 67.600 347.085 1.00 0.00 c

ATOM 7692 CA THR K 114 -27.131 68.400 349.839 1.00 0.00 c

ATOM 7693 CA SER K 115 -26.942 68.554 353.621 1.00 0.00 c

ATOM 7694 CA LYS K 116 -28.913 65.320 353.218 1.00 0.00 c

ATOM -7695 CA -GLY--K 117 -26.092 -63.752 351.181 1.00 0.00 c

ATOM 7696 CA VAL 118 -25.256 63.308 347.495 1.00 0.00 c

Appendix 1 — 102 of372 ATOM 7697 CA LEU 119 -28.477 62.743 345.537 1.00 0.00 ^■ c

ATOM 7698 CA THR K 120 -29.759 62.943 341.992 1.00 0.00 c

ATOM 7699 CA ASP K 121 -32.119 65.733 340.943 1.00 0.00 c

ATOM 7700 CA ARG K 122 -35.115 63.453 341.402 1.00 0.00 c

ATOM 7701 CA GLU K 123 -33.924 62.232 344.811 1.00 0.00 c

ATOM 7702 CA ALA K 124 -33.291 65.799 345.940 1.00 0.00 c

ATOM 7703 CA ARG 125 -36.677 67.025 344.802 1.00 0.00 c

ATOM 7704 CA LYS 126 -38.280 64.141 346.682 1.00 0.00 c

ATOM 7705 CA LEU K 127 -36.406 64.908 349.914 1.00 0.00 c

ATOM 7706 CA GLY K 128 -37.265 68.520 349.039 1.00 0.00 c

ATOM 7707 CA VAL K 129 -33.758 69.984 349.312 1.00 0.00 c

ATOM 7708 CA GLY K 130 -31.185 71.868 347.287 1.00 0.00 c

ATOM 7709 CA GLY K 131 -27.427 72.398 347.322 1.00 0.00 c

ATOM 7710 CA GLU K 132 -24.190 72.630 345.313 1.00 0.00 c

ATOM 7711 CA LEU K 133 -24.807 71.454 341.742 1.00 0.00 c

ATOM 7712 CA ILE K 134 -21.886 69.031 341.329 1.00 0.00 c

ATOM 7713 CA CYS K 135 -22.532 67.893 337.772 1.00 0.00 c

ATOM 7714 CA GLU K 136 -24.834 66.810 334.951 1.00 0.00 c

ATOM 7715 CA VAL K 137 -24.905 63.396 333.272 1.00 0.00 c

ATOM 7716 CA TRP K 138 -26.885 61.918 330.380 1.00 0.00 c

TER 7717 TRP K 138

ATOM 7718 CA GLU L 2 11.018 41.203 218.087 1.00 0.00 c

ATOM 7719 CA GLN L 3 9.818 44.235 220.056 1.00 0.00 c

ATOM 7720 CA TYR L 4 9.467 45.569 223.605 1.00 0.00 c

ATOM 7721 CA TYR L 5 7.227 48.052 225.392 1.00 0.00 c

ATOM 7722 CA GLY L 6 7.082 50.271 228.452 1.00 0.00 c

ATOM 7723 CA THR L 7 5.014 53.416 228.858 1.00 0.00 c

ATOM 7724 CA GLY L 8 6.340 55.905 231.389 1.00 0.00 c

ATOM 7725 CA ARG L 9 4.673 58.983 232.854 1.00 0.00 c

ATOM 7726 CA ARG L 10 6.126 62.025 234.624 1.00 0.00 c

ATOM 7727 CA LYS L 11 4.766 65.346 235.843 1.00 0.00 c

ATOM 7728 CA GLU L 12 1.965 64.898 233.305 1.00 0.00 c

ATOM 7729 CA ALA L 13 3.757 63.386 230.310 1.00 0.00 c

ATOM 7730 CA VAL L 14 3.269 60.077 228.509 1.00 0.00 c

ATOM 7731 CA ALA L 15 6.028 58.362 226.557 1.00 0.00 c

ATOM 7732 CA ARG L 16 5.538 55.260 224.424 1.00 0.00 c

ATOM 7733 CA VAL L 17 8.842 53.394 224.536 1.00 0.00 c

ATOM 7734 CA PHE L 18 9.479 50.724 221.905 1.00 0.00 c

ATOM 7735 CA LEU L 19 12.804 48.910 222.113 1.00 0.00 c

ATOM 7736 CA ARG L 20 14.022 46.678 219.274 1.00 0.00 c

ATOM 7737 CA PRO L 21 17.363 44.823 219.077 1.00 0.00 c

ATOM 7738 CA GLY L 22 19.461 46.974 216.768 1.00 0.00 c

ATOM 7739 CA ASN L 23 22.034 49.774 216.499 1.00 0.00 c

ATOM 7740 CA GLY L 24 21.086 52.061 219.378 1.00 0.00 c

ATOM 7741 CA LYS L 25 19.457 55.001 217.633 1.00 0.00 c

ATOM 7742 CA VAL L 26 16.299 56.684 218.896 1.00 0.00 c

ATOM 7743 CA THR L 27 13.418 58.198 216.986 1.00 0.00 c

ATOM 7744 CA VAL L 28 11.512 60.528 219.274 1.00 0.00 c

ATOM 7745 CA ASN L 29 8.298 61.538 217.512 1.00 0.00 c

ATOM 7746 CA GLY L 30 10.091 61.267 214.212 1.00 0.00 c

ATOM 7747 CA GLN L 31 13.053 63.529 214.889 1.00 0.00 c

ATOM 7748 CA ASP L 32 16.296 62.010 216.121 1.00 0.00 c

ATOM 7749 CA PHE L 33 16.781 61.782 219.892 1.00 0.00 c

ATOM 7750 CA ASN L 34 19.298 64.613 219.542 1.00 0.00 c

ATOM 7751 CA GLU L 35 16.925 66.395 217.187 1.00 0.00 c

ATOM 7752 CA TYR L 36 13.807 66.657 219.381 1.00 0.00 c

ATOM 7753 CA PHE L 37 15.944 67.568 222.415 1.00 0.00 c

ATOM 7754 CA GLN L 38 18.127 69.941 220.413 1.00 0.00 c

ATOM 7755 CA GLY L 39 20.202 71.580 223.126 1.00 0.00 c

ATOM 7756 CA LEU L 40 19.020 70.424 226.556 1.00 0.00 c

ATOM 7757 CA VAL L 41 21.814 69.508 228.971 1.00 0.00 c

ATOM 7758 CA ARG L 42 19.383 67.040 230.593 1.00 0.00 c

ATOM 7759 CA ALA L 43 18.327 64.932 227.589 1.00 0.00 c

ATOM 7760 CA VAL L 44 21.168 62.504 228.272 1.00 0.00 c

ATOM 7761 CA ALA L 45 19.121 61.394 231.283 1.00 0.00 c

ATOM 7762 CA ALA L 46 16.348 59.525 229.423 1.00 0.00 c

ATOM 7763 CA LEU L 47 18.758 56.844 228.148 1.00 0.00 c

ATOM 7764 CA GLU L 48 20.400 56.373 231.539 1.00 0.00 c

ATOM 7765 CA PRO L 49 18.345 53.220 232.187 1.00 0.00 c

ATOM 7766 CA LEU L 50 20.100 51.754 229.134 1.00 0.00 c

ATOM 7767 CA ARG L 51 23.700 52.431 230.189 1.00 0.00 c

ATOM 7768 CA ALA L 52 22.315 50.968 233.390 1.00 0.00 c

ATOM 7769 CA VAL L 53 22.635 47.451 231.981 1.00 0.00 c

ATOM 7770 CA ASP L 54 24.879 48.169 228.972 1.00 0.00 c

ATOM 7771 CA ALA L 55 22.213 48.730 226.334 1.00 0.00 c

ATOM 7772 CA LEU L 56 21.973 51.349 223.576 1.00 0.00 c

ATOM 7773 CA GLY L 57 24.698 49.711 221.504 1.00 0.00 c

ATOM 7774 CA ARG L 58 ^■22.583 46.586 221.654 1.00 0.00 c

ATOM 7775 CA PHE L 59 19.043 47.971 221.329 1.00 0.00 c

ATOM 7776 CA ASP L 60 17.193 50.681 219.447 1.00 0.00 c

ATOM 7777 CA ALA L 61 14.156 52.786 220.327 1.00 0.00 c

ATOM 7778 CA TYR L 62 11.095 54.230 218.647 1.00 0.00 c

ATOM 7779 CA ILE L 63 9.362 56.677 220.957 1.00 0.00 c

ATOM 7780 CA THR L 64 6.092 58.601 220.909 1.00 0.00 c

ATOM 7781 CA VAL L 65 5.890 61.444 223.396 1.00 0.00 c

ATOM 7782 CA ARG L 66 2.934 63.755 224.015 1.00 0.00 c

"ATOM -7783- -CA- GLY L 67 '2.075 65.867 227.050' -1:00 "0.00 ^• c

Appendix 1 — 103 of 372 IΛ

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ATOM 7871 CA ARG M 28 -29.376 43.056 221.474 1.00 0.00 c

ATOM 7872 CA ARG M 29 -32.319 41.183 219.956 1.00 0.00 c

ATOM 7873 CA SER M 30 -33.035 43.078 216.729 1.00 0.00 c

ATOM 7874 CA GLY M 31 -29.746 44.353 215.302 1.00 0.00 c

ATOM 7875 CA ALA M 32 -26.013 43.727 215.681 1.00 0.00 c

ATOM 7876 CA GLN M 33 -24.702 43.058 219.190 1.00 0.00 c

ATOM 7877 CA VAL M 34 -23.924 46.609 220.310 1.00 0.00 c

ATOM 7878 CA SER M 35 -20.463 48.021 221.148 1.00 0.00 c

ATOM 7879 CA GLY M 36 -21.299 47.858 224.849 1.00 0.00 c

ATOM 7880 CA PRO M 37 -21.968 51.101 226.736 1.00 0.00 c

ATOM 7881 CA ILE M 38 -18.580 52.808 226.447 1.00 0.00 c

ATOM 7882 CA PRO M 39 -17.982 ^' 55.346 229.288 1.00 0.00 c

ATOM 7883 CA LEU M 40 -16.314 58.599 228.149 1.00 0.00 c

ATOM 7884 CA PRO M 41 -14.648 61.264 230.353 1.00 0.00 c

ATOM 7885 CA THR M 42 -16.771 63.370 232.696 1.00 0.00 c

ATOM 7886 CA ARG M 43 -16.680 67.178 232.557 1.00 0.00 c

ATOM 7887 CA VAL M 44 -16.781 68.838 235.986 1.00 0.00 c

ATOM 7888 CA ARG M 45 -17.858 72.415 236.737 1.00 0.00 c

ATOM 7889 CA ARG M 46 -16.463 73.994 239.928 1.00 0.00 c

ATOM 7890 CA PHE M 47 -18.127 76.936 241.655 1.00 0.00 c

ATOM 7891 CA THR M 48 -15.943 78.237 244.425 1.00 0.00 c

ATOM 7892 CA VAL M 49 -17.971 80.625 246.524 1.00 0.00 c

ATOM 7893 CA ILE M 50 -17.257 82.697 249.639 1.00 0.00 c

ATOM 7894 CA ARG M 51 -19.296 81.140 252.457 1.00 0.00 c

ATOM 7895 CA GLY M 52 -20.879 84.161 254.040 1.00 0.00 c

ATOM 7896 CA PRO M 53 -21.932 87.566 252.723 1.00 0.00 c

ATOM 7897 CA PHE M 54 -19.801 90.611 253.573 1.00 0.00 c

ATOM 7898 CA LYS M 55 -16.034 89.896 253.793 1.00 0.00 c

ATOM 7899 CA HIS M 56 -14.402 86.776 255.275 1.00 0.00 c

ATOM 7900 CA LYS M 57 -12.448 86.282 252.017 1.00 0.00 c

ATOM 7901 CA ASP M 58 -11.291 82.867 253.219 1.00 0.00 c

ATOM 7902 CA SER M 59 -14.604 81.088 253.791 1.00 0.00 c

ATOM 7903 CA ARG M 60 -15.254 79.362 250.456 1.00 0.00 c

ATOM 7904 CA GLU M 61 -16.733 75.815 250.251 1.00 0.00 c

ATOM 7905 CA HIS M 62 -16.777 74.076 246.829 1.00 0.00 c

ATOM 7906 CA PHE M 63 -19.631 73.082 244.507 1.00 0.00 c

ATOM 7907 CA GLU M 64 -19.250 70.937 241.379 1.00 0.00 c

ATOM 7908 CA LEU M 65 -21.755 69.994 238.645 1.00 0.00 c

ATOM 7909 CA ARG M 66 -20.285 66.869 237.018 1.00 0.00 c

ATOM 7910 CA THR M 67 -21.696 65.785 233.643 1.00 0.00 c

ATOM 7911 CA HIS M 68 -21.368 62.126 232.649 1.00 0.00 c

ATOM 7912 CA ASN M 69 -21.389 60.599 229.171 1.00 0.00 c

ATOM 7913 CA ARG M 70 -22.143 57.233 227.519 1.00 0.00 c

ATOM 7914 CA LEU M 71 -22.055 55.992 223.919 1.00 0.00 c

ATOM 7915 CA VAL M 72 -23.049 52.384 223.114 1.00 0.00 c

ATOM 7916 CA ASP M 73 -23.127 52.316 219.267 1.00 0.00 c

ATOM 7917 CA ILE M 74 -25.423 49.950 217.329 1.00 0.00 c

ATOM 7918 CA ILE M 75 -24.034 49.127 213.891 1.00 0.00 c

ATOM 7919 CA ASN M 76 -26.351 47.203 211.540 1.00 0.00 c

ATOM 7920 CA PRO M 77 -29.797 48.622 212.493 1.00 0.00 c

ATOM 7921 CA ASN M 78 -32.836 46.452 211.822 1.00 0.00 c

ATOM 7922 CA ARG M 79 -36.378 47.853 212.191 1.00 0.00 c

ATOM 7923 CA LYS M 80 -37.052 45.762 215.325 1.00 0.00 c

ATOM 7924 CA THR M 81 -34.002 47.508 216.790 1.00 0.00 c

ATOM 7925 CA ILE M 82 -35.678 50.851 216.156 1.00 0.00 c

ATOM 7926 CA GLU M 83 -38.642 49.053 217.726 1.00 0.00 c

ATOM 7927 CA GLN M 84 -37.275 47.836 221.056 1.00 0.00 c

ATOM 7928 CA LEU M 85 -35.832 51.331 221.513 1.00 0.00 c

ATOM 7929 CA MET M 86 -37.957 53.880 219.626 1.00 0.00 c

ATOM 7930 CA THR M 87 -40.578 53.941 222.383 1.00 0.00 c

ATOM 7931 CA LEU M 88 -39.355 52.169 225.518 1.00 0.00 c

ATOM 7932 CA ASP M 89 -37.374 54.581 227.723 1.00 0.00 c

ATOM 7933 CA LEU M 90 -37.706 55.452 231.422 1.00 0.00 c

ATOM 7934 CA PRO M 91 -35.282 57.811 233.304 1.00 0.00 c

ATOM 7935 CA THR M 92 -35.948 61.549 233.815 1.00 0.00 c

ATOM 7936 CA GLY M 93 -32.491 62.782 234.774 1.00 0.00 c

ATOM 7937 CA VAL M 94 -31.262 61.776 231.331 1.00 0.00 c

ATOM 7938 CA GLU M 95 -31.311 63.358 227.882 1.00 0.00 c

ATOM 7939 CA ILE M 96 -30.163 61.561 224.728 1.00 0.00 c

ATOM 7940 CA GLU M 97 -28.827 62.564 221.345 1.00 0.00 c

ATOM 7941 CA ILE M 98 -28.541 60.092 218.492 1.00 0.00 c

ATOM 7942 CA LYS M 99 -27.031 60.376 215.031 1.00 0.00 c

ATOM 7943 CA THR M 100 -27.020 57.184 212.977 1.00 0.00 c

TER 7944 THR M 100

ATOM 7945 CA LYS N 11 69.076 86.058 284.864 1.00 0.00 c

ATOM 7946 CA ARG N 12 70.362 84.044 287.835 1.00 0.00 c

ATOM 7947 CA GLN N 13 69.677 80.483 286.679 1.00 0.00 c

ATOM 7948 CA VAL N 14 67.417 78.755 289.195 1.00 0.00 c

ATOM 7949 CA ALA N 15 66.170 75.545 287.575 1.00 0.00 c

ATOM 7950 CA SER N 16 64.071 74.022 290.379 1.00 0.00 c

ATOM 7951 CA GLY N 17 61.179 76.072 291.750 1.00 0.00 c

ATOM 7952 CA ARG N 18 57.512 76.662 292.596 1.00 0.00 c

ATOM 7953 CA ALA N 19 - 54.537 77.667 290.436 1.00 0.00 c

ATOM 7954 CA TYR N 20 51.536 79.288 292.097 1.00 0.00 c

ATOM 7955 CA ILE N 21 48.299 79.072 290.170 1.00 0.00 c

ATOM 7956 CA HIS N 22 45.716 81.484 291.535 1.00 0.00 c

ATOM 7957 CA ALA N^" 23 42.360 80^".793 289.847 1.00 0.00 c

Appendix 1 — 105 of 372 IΛ

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ATOM 8219 CA LYS P 31 15.840 101.938 211.542 1.00 0.00 c

ATOM 8220 CA GLU P 32 13.954 104.058 209.017 1.00 0.00 c

ATOM 8221 CA ALA P 33 16.505 106.821 208.409 1.00 0.00 c

ATOM 8222 CA LEU P 34 18.957 103.944 208.004 1.00 0.00 c

ATOM 8223 CA GLU P 35 16.412 101.949 206.008 1.00 0.00 c

ATOM 8224 CA LYS P 36 15.809 104.655 203.394 1.00 0.00 c

ATOM 8225 CA THR P 37 19.351 106.029 203.310 1.00 0.00 c

ATOM 8226 CA GLY P 38 20.369 102.392 202.917 1.00 0.00 c

ATOM 8227 CA ILE P 39 23.082 102.073 205.557 1.00 0.00 c

ATOM 8228 CA ASN P 40 23.859 99.135 207.789 1.00 0.00 c

ATOM 8229 CA PRO P 41 22.427 100.053 211.177 1.00 0.00 c

ATOM 8230 CA ALA P 42 25.101 97.990 212.871 1.00 0.00 c

ATOM 8231 CA THR P 43 28.025 100.022 211.542 1.00 0.00 c

ATOM 8232 CA ARG P 44 29.825 101.832 214.375 1.00 0.00 c

ATOM 8233 CA VAL P 45 29.296 105.576 213.898 1.00 0.00 c

ATOM 8234 CA LYS P 46 33.074 105.892 213.592 1.00 0.00 c

ATOM 8235 CA ASP P 47 33.358 103.231 210.872 1.00 0.00 c

ATOM 8236 CA LEU P 48 30.743 105.127 208.840 1.00 0.00 c

ATOM 8237 CA THR P 49 31.421 106.690 205.420 1.00 0.00 c

ATOM 8238 CA GLU P 50 31.500 110.549 204.410 1.00 0.00 c

ATOM 8239 CA ALA P 51 29.442 110.280 201.249 1.00 0.00 c

ATOM 8240 CA GLU P 52 26.527 108.603 203.042 1.00 0.00 c

ATOM 8241 CA VAL P 53 26.762 111.031 205.941 1.00 0.00 c

ATOM 8242 CA VAL P 54 26.257 113.830 203.423 1.00 0.00 c

ATOM 8243 CA ARG P 55 23.275 112.340 201.573 1.00 0.00 c

ATOM 8244 CA LEU P 56 21.778 111.601 205.007 1.00 0.00 c

ATOM 8245 CA ARG P 57 22.739 114.938 206.494 1.00 0.00 c

ATOM 8246 CA GLU P 58 21.245 116.666 203.457 1.00 0.00 c

ATOM 8247 CA TYR P 59 18.210 114.485 202.832 1.00 0.00 c

ATOM 8248 CA VAL P 60 17.103 114.567 206.471 1.00 0.00 c

ATOM 8249 CA GLU P 61 17.882 118.158 207.433 1.00 0.00 c

ATOM 8250 CA ASN P 62 15.979 119.159 204.309 1.00 0.00 c

ATOM 8251 CA THR P 63 12.836 117.027 204.076 1.00 0.00 c

ATOM 8252 CA TRP P 64 11.580 117.258 207.671 1.00 0.00 c

ATOM 8253 CA LYS P 65 11.183 119.968 210.308 1.00 0.00 c

ATOM 8254 CA LEU P 66 10.919 116.108 211.502 1.00 0.00 c

ATOM 8255 CA GLU P 67 11.927 116.387 215.159 1.00 0.00 c

ATOM 8256 CA GLY P 68 14.258 119.061 216.502 1.00 0.00 c

ATOM 8257 CA GLU P 69 13.125 123.755 216.576 1.00 0.00 c

ATOM 8258 CA LEU P 70 11.052 120.889 217.993 1.00 0.00 c

ATOM 8259 CA ARG P 71 11.330 121.866 221.674 1.00 0.00 c

ATOM 8260 CA ALA P 72 10.314 125.231 220.296 1.00 0.00 c

ATOM 8261 CA GLU P 73 7.137 123.730 218.848 1.00 0.00 c

ATOM 8262 CA VAL P 74 6.171 121.641 221.875 1.00 0.00 c

ATOM 8263 CA ALA P 75 6.820 124.560 224.210 1.00 0.00 c

ATOM 8264 CA ALA P 76 4.813 126.646 221.763 1.00 0.00 c

ATOM 8265 CA ASN P 77 1.900 124.182 221.946 1.00 0.00 c

ATOM 8266 CA ILE P 78 1.652 124.123 225.740 1.00 0.00 c

ATOM 8267 CA LYS P 79 1.842 127.922 225.797 1.00 0.00 c

ATOM 8268 CA ARG P 80 -1.283 127.922 223.613 1.00 0.00 c

ATOM 8269 CA LEU P 81 -3.704 125.656 225.492 1.00 0.00 c

ATOM 8270 CA MET P 82 -2.318 127.546 228.455 1.00 0.00 c

ATOM 8271 CA ASP P 83 -3.212 131.005 227.138 1.00 0.00 c

ATOM 8272 CA ILE P 84 -6.770 129.989 226.421 1.00 0.00 c

ATOM 8273 CA GLY P 85 -8.899 129.027 229.427 1.00 0.00 c

ATOM 8274 CA CYS P 86 -8.260 125.459 228.291 1.00 0.00 c

ATOM 8275 CA TYR P 87 -8.593 123.246 231.390 1.00 0.00 c

ATOM 8276 CA ARG P 88 -5.775 121.136 230.005 1.00 0.00 c

ATOM 8277 CA GLY P 89 -3.825 124.385 229.976 1.00 0.00 c

ATOM 8278 CA LEU P 90 -4.645 125.141 233.594 1.00 0.00 c

ATOM 8279 CA ARG P 91 -3.312 121.712 234.527 1.00 0.00 c

ATOM 8280 CA HIS P 92 -0.032 122.962 233.136 1.00 0.00 c

ATOM 8281 CA ARG P 93 -0.123 126.217 235.107 1.00 0.00 c

ATOM 8282 CA ARG P 94 -1.119 124.498 238.353 1.00 0.00 c

ATOM 8283 CA GLY P 95 1.542 121.950 237.510 1.00 0.00 c

ATOM 8284 CA LEU P 96 -0.705 118.903 238.018 1.00 0.00 c

ATOM 8285 CA PRO P 97 -1.133 115.873 235.754 1.00 0.00 c

ATOM 8286 CA VAL P 98 -3.009 116.664 232.560 1.00 0.00 c

ATOM 8287 CA ARG P 99 -4.102 113.302 231.161 1.00 0.00 c

ATOM 8288 CA GLY P 100 -6.747 112.888 233.854 1.00 0.00 c

ATOM 8289 CA GLN P 101 -5.033 110.806 236.507 1.00 0.00 c

ATOM 8290 CA ARG P 102 -5.617 110.685 240.266 1.00 0.00 c

ATOM 8291 CA THR P 103 -4.113 113.526 242.255 1.00 0.00 c

ATOM 8292 CA ARG P 104 -4.922 112.204 245.729 1.00 0.00 c

ATOM 8293 CA THR P 105 -1.929 109.907 245.563 1.00 0.00 c

ATOM 8294 CA ASN P 106 0.715 109.095 242.919 1.00 0.00 c

ATOM 8295 CA ALA P 107 1.575 112.750 241.706 1.00 0.00 c

ATOM 8296 CA ARG P 108 ^{' '} 5.109 113.569 242.688 1.00 0.00 c

ATOM 8297 CA THR P 109 6.275 113.795 239.097 1.00 0.00 c

ATOM 8298 CA ARG P 110 3.872 116.736 238.779 1.00 0.00 c

ATOM 8299 CA LYS P Ul 3.913 118.108 242.341 1.00 0.00 c

ATOM 8300 CA GLY P 112 7.627 117.932 243.054 1.00 0.00 c

ATOM 8301 CA PRO P 113 9.165 116.716 246.346 1.00 0.00 c

ATOM 8302 CA ARG P 114 6.884 115.699 249.204 1.00 0.00 c

ATOM 8303 CA LYS P 115 5.916 118.689 251.309 1.00 0.00 c

ATOM 8304 CA THR P 116 5.336 116.941 254.646 1.00 0.00 c

ATOM 8305^' CA VAL P 117 3.049 118.544 257.266 1.00 0.00 c

Appendix 1 — 109 of 372 uuuuuuuuu uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu

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ATOM 8567 CA VAL T 19 -11.597 100.344 367.882 1.00 0.00 C

ATOM 8568 CA THR T 20 -11.861 99.525 364.192 1.00 0.00 c

ATOM 8569 CA VAL T 21 -13.541 96.192 363.616 1.00 0.00 c

ATOM 8570 CA LEU T 22 -13.285 94.641 360.184 1.00 0.00 c

ATOM 8571 CA VAL T 23 -16.460 92.617 359.608 1.00 0.00 c

ATOM 8572 CA GLU T 24 -16.357 90.145 356.706 1.00 0.00 c

ATOM 8573 CA ARG T 25 -19.456 89.150 354.709 1.00 0.00 c

ATOM 8574 CA GLN τ 26 -20.378 86.660 351.983 1.00 0.00 c

ATOM 8575 CA PHE T 27 -23.218 86.216 349.528 1.00 0.00 c

ATOM 8576 CA PRO T 28 -24.192 85.197 346.008 1.00 0.00 c

ATOM 8577 CA HIS T 29 -23.631 87.650 343.246 1.00 0.00 c

ATOM 8578 CA PRO T 30 -27.090 88.824 342.120 1.00 0.00 c

ATOM 8579 CA LEU T 31 -26.421 87.940 338.470 1.00 0.00 c

ATOM 8580 CA TYR T 32 -23.437 85.581 338.235 1.00 0.00 c

ATOM 8581 CA GLY T 33 -24.323 83.714 341.392 1.00 0.00 c

ATOM 8582 CA LYS T 34 -20.831 82.785 342.590 1.00 0.00 c

ATOM 8583 CA VAL T 35 -20.306 83.463 346.286 1.00 0.00 c

ATOM 8584 CA ILE T 36 -18.309 86.658 346.537 1.00 0.00 c

ATOM 8585 CA LYS T 37 -16.912 88.090 349.737 1.00 0.00 c

ATOM 8586 CA ARG T 38 -16.914 91.779 350.618 1.00 0.00 c

ATOM 8587 CA SER T 39 -15.955 93.483 353.883 1.00 0.00 c

ATOM 8588 CA LYS T 40 -16.584 96.651 355.896 1.00 0.00 c

ATOM 8589 CA LYS T 41 -14.926 98.457 358.818 1.00 0.00 c

ATOM 8590 CA TYR T 42 -16.975 99.576 361.804 1.00 0.00 c

ATOM 8591 CA LEU T 43 -15.768 101.869 364.577 1.00 0.00 c

ATOM 8592 CA ALA T 44 -16.892 100.273 367.832 1.00 0.00 c

ATOM 8593 CA HIS T 45 -16.965 101.778 371.279 1.00 0.00 c

ATOM 8594 CA ASP T 46 -14.337 100.375 373.664 1.00 0.00 c

ATOM 8595 CA PRO T 47 -14.710 102.278 376.995 1.00 0.00 c

ATOM 8596 CA GLU T 48 -12.475 100.069 379.111 1.00 0.00 c

ATOM 8597 CA GLU T 49 -9.868 100.263 376.316 1.00 0.00 c

ATOM 8598 CA LYS T 50 -10.133 96.503 376.789 1.00 0.00 c

ATOM 8599 CA TYR T 51 -10.014 95.033 373.265 1.00 0.00 c

ATOM 8600 CA LYS T 52 -6.606 94.889 371.610 1.00 0.00 c

ATOM 8601 CA LEU T 53 -5.276 94.709 368.058 1.00 0.00 c

ATOM 8602 CA GLY T 54 -5.880 91.198 366.766 1.00 0.00 c

ATOM 8603 CA ASP T 55 -8.975 90.349 368.816 1.00 0.00 c

ATOM 8604 CA VAL T 56 -12.065 88.851 367.224 1.00 0.00 c

ATOM 8605 CA VAL T 57 -15.105 90.580 368.650 1.00 0.00 c

ATOM 8606 CA GLU T 58 -18.886 90.695 368.447 1.00 0.00 c

ATOM 8607 CA ILE T 59 -20.227 94.131 367.557 1.00 0.00 c

ATOM 8608 CA ILE T 60 -23.717 95.183 368.580 1.00 0.00 c

ATOM 8609 CA GLU T 61 -26.008 97.838 367.071 1.00 0.00 c

ATOM 8610 CA SER T 62 -26.102 100.687 369.562 1.00 0.00 c

ATOM 8611 CA ARG T 63 -27.271 104.246 370.075 1.00 0.00 c

ATOM 8612 CA PRO T 64 -24.991 106.760 368.360 1.00 0.00 c

ATOM 8613 CA ILE T 65 -21.854 107.395 370.398 1.00 0.00 c

ATOM 8614 CA SER T ^' 66 -20.016 109.501 367.890 1.00 0.00 c

ATOM 8615 CA LYS T 67 -20.543 110.501 364.260 1.00 0.00 c

ATOM 8616 CA ARG T 68 -19.748 107.460 362.198 1.00 0.00 c

ATOM 8617 CA LYS T 69 -19.902 105.206 365.305 1.00 0.00 c

ATOM 8618 CA ARG T 70 -23.053 103.201 366.045 1.00 0.00 c

ATOM 8619 CA PHE T 71 -21.633 99.977 367.484 1.00 0.00 c

ATOM 8620 CA ARG T 72 -20.362 98.718 370.817 1.00 0.00 c

ATOM 8621 CA VAL T 73 -18.028 95.797 371.424 1.00 0.00 c

ATOM 8622 CA LEU T 74 -20.454 93.219 372.729 1.00 0.00 c

ATOM 8623 CA ARG T 75 -17.761 90.676 373.548 1.00 0.00 c

ATOM 8624 CA LEU T 76 -14.581 88.820 372.702 1.00 0.00 c

ATOM 8625 CA VAL T 77 -14.824 85.643 370.618 1.00 0.00 c

ATOM 8626 CA GLU T 78 -11.167 84.654 370.356 1.00 0.00 c

ATOM 8627 CA SER T 79 -8.093 86.641 371.337 1.00 0.00 c

ATOM 8628 CA GLY T 80 -4.961 87.264 369.307 1.00 0.00 c

ATOM 8629 CA ARG T 81 -4.571 86.369 365.649 1.00 0.00 c

ATOM 8630 CA MET T 82 -2.716 88.883 363.522 1.00 0.00 c

ATOM 8631 CA ASP T 83 -2.898 86.525 360.564 1.00 0.00 c

ATOM 8632 CA LEU τ 84 -6.019 88.569 359.752 1.00 0.00 c

ATOM 8633 CA VAL T 85 -4.752 92.006 360.662 1.00 0.00 c

ATOM 8634 CA GLU T 86 -1.923 91.177 358.224 1.00 0.00 c

ATOM 8635 CA LYS T 87 -4.181 90.738 355.212 1.00 0.00 c

ATOM 8636 CA TYR T 88 -5.841 94.049 355.988 1.00 0.00 c

ATOM 8637 CA LEU T 89 -2.496 95.838 356.504 1.00 0.00 c

ATOM 8638 CA ILE T 90 -0.757 94.269 353.526 1.00 0.00 c

ATOM 8639 CA ARG T 91 -3.715 95.351 351.421 1.00 0.00 c

ATOM 8640 CA ARG T 92 -3.382 98.887 352.747 1.00 0.00 c

ATOM 8641 CA GLN T 93 0.301 98.695 351.829 1.00 0.00 c

ATOM 8642 CA ASN T 94 -0.436 97.906 348.168 1.00 0.00 c

ATOM 8643 CA TYR T 95 -2.317 101.186 347.963 1.00 0.00 c

ATOM 8644 CA GLN T 96 0.982 102.901 348.805 1.00 0.00 c

ATOM 8645 CA SER T 97 1.838 101.900 345.291 1.00 0.00 c

ATOM 8646 CA LEU T 98 -0.679 101.585 342.379 1.00 0.00 c

ATOM 8647 CA SER T 99 -0.942 105.392 341.720 1.00 0.00 c

ATOM 8648 CA LYS T 100 1.757 107.424 339.896 1.00 0.00 c

ATOM 8649 CA ARG T 101 4.453 104.797 340.535 1.00 0.00 c

ATOM 8650 CA GLY T 102 2.474 101.531 340.582 1.00 0.00 c

ATOM 8651 CA GLY T 103 1.551 98.719 343.005 1.00 0.00 c

ATOM ^■ 8652- ^■CA LYS T- 104 3.827 95.792 -344.137 1.00 0.00 c

ATOM 8653 CA ALA T 105 3.527 92.030 343.363 1.00 0.00 c

Appendix 1 — 113 of 372 TER 8654 ALA T 105

ATOM 8655 CA PRO u 16 30.799 55.905 299.873 1.00 0.00 c

ATOM 8656 CA SER u 17 32.620 56.483 303.185 1.00 0.00 c

ATOM 8657 CA ARG u 18 33.187 52.959 304.527 1.00 0.00 c

ATOM 8658 CA LYS u 19 36.993 52.845 304.563 1.00 0.00 c

ATOM 8659 CA ALA u 20 37.130 51.973 308.288 1.00 0.00 c

ATOM 8660 CA LYS u 21 35.907 53.568 311.522 1.00 0.00 c

ATOM 8661 CA VAL u 22 38.703 55.311 313.429 1.00 0.00 c

ATOM 8662 CA LYS u 23 37.141 53.932 316.624 1.00 0.00 c

ATOM 8663 CA ALA u 24 37.240 50.263 315.589 1.00 0.00 c

ATOM 8664 CA THR u 25 40.778 50.607 314.259 1.00 0.00 c

ATOM 8665 CA LEU u 26 41.978 51.267 317.817 1.00 0.00 c

ATOM 8666 CA GLY u 27 41.868 50.224 321.475 1.00 0.00 c

ATOM 8667 CA GLU u 28 39.955 51.591 324.468 1.00 0.00 c

ATOM 8668 CA PHE u 29 41.128 55.124 325.142 1.00 0.00 c

ATOM 8669 CA ASP u 30 40.188 57.875 327.539 1.00 0.00 c

ATOM 8670 CA LEU u 31 38.336 60.286 325.278 1.00 0.00 c

ATOM 8671 CA ARG u 32 38.980 62.868 328.006 1.00 0.00 c

ATOM 8672 CA ASP u 33 42.791 62.636 327.811 1.00 0.00 c

ATOM 8673 CA TYR u 34 44.102 65.723 326.050 1.00 0.00 c

ATOM 8674 CA ARG u 35 47.720 64.594 325.806 1.00 0.00 c

ATOM 8675 CA ASN u 36 47.517 61.273 323.971 1.00 0.00 c

ATOM 8676 CA VAL u 37 48.805 62.774 320.723 1.00 0.00 c

ATOM 8677 CA GLU u 38 49.333 59.162 319.773 1.00 0.00 c

ATOM 8678 CA VAL u 39 45.638 58.336 319.694 1.00 0.00 c

ATOM 8679 CA LEU u 40 44.000 61.773 319.303 1.00 0.00 c

ATOM 8680 CA LYS u 41 45.953 62.429 316.074 1.00 0.00 c

ATOM 8681 CA ARG u 42 43.924 59.489 314.737 1.00 0.00 c

ATOM 8682 CA PHE u 43 40.694 61.506 314.602 1.00 0.00 c

ATOM 8683 CA LEU u 44 42.095 64.264 312.428 1.00 0.00 c

ATOM 8684 CA SER u 45 41.609 64.661 308.699 1.00 0.00 c

ATOM 8685 CA GLU u 46 44.569 64.916 306.355 1.00 0.00 c

ATOM 8686 CA THR u 47 44.368 68.422 307.841 1.00 0.00 c

ATOM 8687 CA GLY u 48 44.016 69.586 311.441 1.00 0.00 c

ATOM 8688 CA LYS u 49 40.292 69.107 310.889 1.00 0.00 c

ATOM 8689 CA ILE u 50 38.309 66.940 313.275 1.00 0.00 c

ATOM 8690 CA LEU u 51 36.650 64.079 311.453 1.00 0.00 c

ATOM 8691 CA PRO u 52 32.836 63.677 311.290 1.00 0.00 c

ATOM 8692 CA ARG u 53 31.191 60.851 313.194 1.00 0.00 c

ATOM 8693 CA ARG u 54 30.747 59.158 309.824 1.00 0.00 c

ATOM 8694 CA ARG u 55 34.495 58.507 309.928 1.00 0.00 c

ATOM 8695 CA THR u 56 35.253 58.688 313.639 1.00 0.00 c

ATOM 8696 CA GLY u 57 32.760 55.935 314.388 1.00 0.00 c

ATOM 8697 CA LEU u 58 32.124 57.724 317.671 1.00 0.00 c

ATOM 8698 CA SER u 59 28.679 58.588 319.001 1.00 0.00 c

ATOM 8699 CA GLY u 60 27.041 61.948 319.576 1.00 0.00 c

ATOM 8700 CA LYS u 61 28.197 61.996 323.179 1.00 0.00 c

ATOM 8701 CA GLU u 62 31.651 60.486 322.634 1.00 0.00 c

ATOM 8702 CA GLN u 63 32.283 62.663 319.558 1.00 0.00 c

ATOM 8703 CA ARG u 64 31.282 65.689 321.559 1.00 0.00 c

ATOM 8704 CA ILE u 65 33.911 65.024 324.236 1.00 0.00 c

ATOM 8705 CA LEU u 66 36.569 64.378 321.616 1.00 0.00 c

ATOM 8706 CA ALA u 67 36.211 67.838 320.145 1.00 0.00 c

ATOM 8707 CA LYS u 68 37.018 69.493 323.470 1.00 0.00 c

ATOM 8708 CA THR u 69 39.981 67.184 323.920 1.00 0.00 c

ATOM 8709 CA ILE u 70 41.267 67.703 320.384 1.00 0.00 c

ATOM 8710 CA LYS u 71 40.862 71.449 320.876 1.00 0.00 c

ATOM 8711 CA ARG u 72 42.661 71.441 324.232 1.00 0.00 c

ATOM 8712 CA ALA u 73 45.484 69.485 322.622 1.00 0.00 c

ATOM 8713 CA ARG u 74 45.686 72.159 319.937 1.00 0.00 c

ATOM 8714 CA ILE u 75 46.305 74.993 322.362 1.00 0.00 c

ATOM 8715 CA LEU u 76 49.064 73.027 324.135 1.00 0.00 c

ATOM 8716 CA GLY u 77 50.691 72.714 320.720 1.00 0.00 c

ATOM 8717 CA LEU u 78 50.482 68.918 320.591 1.00 0.00 c

ATOM 8718 CA LEU u 79 47.847 68.870 317.842 1.00 0.00 c

ATOM 8719 CA PRO u 80 47.571 71.087 314.738 1.00 0.00 c

ATOM 8720 CA PHE u 81 44.796 73.484 313.879 1.00 0.00 c

ATOM 8721 CA THR u 82 45.252 72.967 310.154 1.00 0.00 c

ATOM 8722 CA GLU u 83 47.538 71.183 307.664 1.00 0.00 c

ATOM 8723 CA LYS u 84 48.311 71.724 303.958 1.00 0.00 c

ATOM 8724 CA LEU u 85 46.918 69.383 301.286 1.00 0.00 c

ATOM 8725 CA VAL u 86 49.287 67.334 299.130 1.00 0.00 c

ATOM 8726 CA ARG u 87 48.620 66.195 295.527 1.00 0.00 c

ATOM 8727 CA LYS u 88 45.927 68.204 293.695 1.00 0.00 c

TER 8728 LYS u 88

ATOM 8729 CA PRO V 2 -5.007 111.085 221.536 1.00 0.00 c

ATOM 8730 CA ARG V 3 -8.826 111.340 221.763 1.00 0.00 c

ATOM 8731 CA SER V 4 -11.273 109.576 219.410 1.00 0.00 c

ATOM 8732 CA LEU V 5 -14.910 109.098 218.414 1.00 0.00 c

ATOM 8733 CA LYS V 6 -14.576 107.744 214.822 1.00 0.00 c

ATOM 8734 CA LYS V 7 -16.943 108.716 212.000 1.00 0.00 c

ATOM 8735 CA GLY V 8 -19.774 111.016 213.096 1.00 0.00 c

ATOM 8736 CA VAL V 9 -18.675 113.882 215.413 1.00 0.00 c

ATOM 8737 CA PHE V 10 -21.366 113.692 218.083 1.00 0.00 c

ATOM 8738 CA VAL V 11 -23.311 116.757 219.271 1.00 0.00 c

ATOM . - 8739 CA . . ASP V- J.2. .-726.6.49. 116.676.221.105 1.00 0.00 c

ATOM 8740 CA ASP V 13 -29.253 118.520 219.057 1.00 0.00 c

Appendix 1 — 114 of372 ATOM 8741 CA HIS V 14 -30.809 120.325 222.019 1.00 0.00 c

ATOM 8742 CA LEU V 15 -28.344 123.151 221.580 1.00 0.00 c

ATOM 8743 CA LEU V 16 -27.447 122.288 217.995 1.00 0.00 c

ATOM 8744 CA GLU V 17 -30.815 122.860 216.369 1.00 0.00 c

ATOM 8745 CA LYS V 18 -31.109 125.676 218.927 1.00 0.00 c

ATOM 8746 CA VAL V 19 -27.765 127.314 218.222 1.00 0.00 c

ATOM 8747 CA LEU V 20 -28.190 127.481 214.453 1.00 0.00 c

ATOM 8748 CA GLU V 21 -31.761 128.739 214.816 1.00 0.00 c

ATOM 8749 CA LEU V 22 -30.060 131.752 216.364 1.00 0.00 c

ATOM 8750 CA ASN V 23 -27.664 131.764 213.410 1.00 0.00 c

ATOM 8751 CA ALA V 24 -30.634 132.848 211.311 1.00 0.00 c

ATOM 8752 CA LYS V 25 -31.096 136.121 213.239 1.00 0.00 c

ATOM 8753 CA GLY V 26 -27.332 136.286 213.651 1.00 0.00 c

ATOM 8754 CA GLU V 27 -26.675 135.282 217.252 1.00 0.00 c

ATOM 8755 CA LYS V 28 -28.344 135.612 220.650 1.00 0.00 c

ATOM 8756 CA ARG V 29 -27.660 136.428 224.296 1.00 0.00 c

ATOM 8757 CA LEU V 30 -26.934 133.170 226.149 1.00 0.00 c

ATOM 8758 CA ILE V 31 -27.864 129.504 226.042 1.00 0.00 c

ATOM 8759 CA LYS V 32 -27.763 126.759 228.666 1.00 0.00 c

ATOM 8760 CA THR V 33 -27.591 123.026 228.155 1.00 0.00 c

ATOM 8761 CA TRP V 34 -26.837 119.993 230.286 1.00 0.00 c

ATOM 8762 CA SER V 35 -25.290 118.545 227.136 1.00 0.00 c

ATOM 8763 CA ARG V 36 -21.659 118.857 228.172 1.00 0.00 c

ATOM 8764 CA ARG V 37 -21.508 115.513 226.325 1.00 0.00 c

ATOM 8765 CA SER V 38 -21.466 117.305 222.964 1.00 0.00 c

ATOM 8766 CA THR V 39 -18.538 118.183 220.711 1.00 0.00 c

ATOM 8767 CA ILE V 40 -18.215 121.785 219.564 1.00 0.00 c

ATOM 8768 CA VAL V 41 -18.868 122.636 215.934 1.00 0.00 c

ATOM 8769 CA PRO V 42 -17.980 125.901 214.088 1.00 0.00 c

ATOM 8770 CA GLU V 43 -21.567 127.187 214.152 1.00 0.00 c

ATOM 8771 CA MET V 44 -21.071 127.432 217.908 1.00 0.00 c

ATOM 8772 CA VAL V 45 -18.189 129.889 217.574 1.00 0.00 c

ATOM 8773 CA GLY V 46 -18.887 133.454 218.667 1.00 0.00 c

ATOM 8774 CA HIS V 47 -21.761 132.148 220.783 1.00 0.00 c

ATOM 8775 CA THR V 48 -21.858 131.965 224.566 1.00 0.00 c

ATOM 8776 CA ILE V 49 -23.193 128.668 225.860 1.00 0.00 c

ATOM 8777 CA ALA V 50 -23.519 128.254 229.616 1.00 0.00 c

ATOM 8778 CA VAL V 51 -22.693 124.676 230.696 1.00 0.00 c

ATOM 8779 CA TYR V 52 -23.770 122.823 233.854 1.00 0.00 c

ATOM 8780 CA ASN V 53 -21.276 122.101 236.663 1.00 0.00 c

ATOM 8781 CA GLY V 54 -23.769 119.576 237.909 1.00 0.00 c

ATOM 8782 CA LYS V 55 -24.782 122.447 240.154 1.00 0.00 c

ATOM 8783 CA GLN V 56 -24.295 125.691 238.182 1.00 0.00 c

ATOM 8784 CA HIS V 57 -24.632 127.112 234.696 1.00 0.00 c

ATOM 8785 CA VAL V 58 -21.286 128.633 233.769 1.00 0.00 c

ATOM 8786 CA PRO V 59 -20.976 131.087 230.836 1.00 0.00 c

ATOM 8787 CA VAL V 60 -18.477 129.762 228.278 1.00 0.00 c

ATOM 8788 CA TYR V 61 -17.535 132.001 225.335 1.00 0.00 c

ATOM 8789 CA ILE V 62 -16.836 129.586 222.467 1.00 0.00 c

ATOM 8790 CA THR V 63 -13.971 130.733 220.223 1.00 0.00 c

ATOM 8791 CA GLU V 64 -12.372 129.091 217.194 1.00 0.00 c

ATOM 8792 CA ASN V 65 -9.221 127.863 218.973 1.00 0.00 c

ATOM 8793 CA MET V 66 -11.488 125.701 221.155 1.00 0.00 c

ATOM 8794 CA VAL V 67 -13.670 124.020 218.535 1.00 0.00 c

ATOM 8795 CA GLY V 68 -12.978 120.281 218.451 1.00 0.00 c

ATOM 8796 CA HIS V 69 -13.248 120.160 222.267 1.00 0.00 c

ATOM 8797 CA LYS V 70 -16.388 119.221 224.227 1.00 0.00 c

ATOM 8798 CA LEU V 71 -17.946 122.073 226.246 1.00 0.00 c

ATOM 8799 CA GLY V 72 -17.688 120.191 229.527 1.00 0.00 c

ATOM 8800 CA GLU V 73 -13.943 120.663 229.170 1.00 0.00 c

ATOM 8801 CA PHE V 74 -14.735 124.313 229.967 1.00 0.00 c

ATOM 8802 CA ALA V 75 -17.116 123.807 232.877 1.00 0.00 c

ATOM 8803 CA PRO V 76 -15.052 122.346 235.754 1.00 0.00 c

ATOM 8804 CA THR V 77 -16.801 119.971 238.161 1.00 0.00 c

ATOM 8805 CA ARG V 78 -14.852 119.609 241.374 1.00 0.00 c

ATOM 8806 CA THR V 79 -13.865 122.485 243.623 1.00 0.00 c

ATOM 8807 CA TYR V 80 -10.262 122.172 244.912 1.00 0.00 c

ATOM 8808 CA ARG V 81 -7.820 124.051 247.152 1.00 0.00 c

TER 8809 ARG V 81

ATOM 8810 CA ARG w 8 -57.711 141.419 349.076 1.00 0.00 c

ATOM 8811 CA ASN w 9 -58.711 140.938 352.709 1.00 0.00 c

ATOM 8812 CA LEU w 10 -58.627 137.439 354.198 1.00 0.00 c

ATOM 8813 CA SER w 11 -59.966 138.508 357.595 1.00 0.00 c

ATOM 8814 CA ALA 12 -57.966 135.631 359.088 1.00 0.00 c

ATOM 8815 CA LEU w 13 -55.118 138.218 359.200 1.00 0.00 c

ATOM 8816 CA LYS w 14 -56.382 138.097 362.749 1.00 0.00 c

ATOM 8817 CA ARG w 15 -54.096 135.082 363.079 1.00 0.00 c

ATOM 8818 CA HIS w 16 -51.030 137.183 362.437 1.00 0.00 c

ATOM 8819 CA ARG w 17 -52.575 139.800 364.683 1.00 0.00 c

ATOM 8820 CA GLN w 18 -52.643 137.255 367.513 1.00 0.00 c

ATOM 8821 CA SER w 19 -49.320 135.646 366.669 1.00 0.00 c

ATOM 8822 CA LEU w 20 -47.647 138.917 367.548 1.00 0.00 c

ATOM 8823 CA LYS w 21 -49.300 138.972 370.940 1.00 0.00 c

ATOM 8824 CA ARG w 22 -48.455 135.377 371.800 1.00 0.00 c

ATOM 8825 CA ARG w 23 -44.957 136.072 370.540 1.00 0.00 c

ATOM 8826 CA LEU w 24 -44.687 138.932 372.981 1.00 0.00 c

ATOM 8827 CA ARG w 25 -46.313 136.954 375.777 1.00 0.00 c

Appendix 1 — 115 of 372 ATOM 8828 CA ASN W 26 -43.870 134.054 375.303 1.00 0.00 c

ATOM 8829 CA LYS W 27 -40.805 136.174 374.808 1.00 0.00 c

ATOM 8830 CA ALA w 28 -41.578 137.738 378.206 1.00 0.00 c

ATOM 8831 CA LYS w 29 -41.870 134.451 380.043 1.00 0.00 c

ATOM 8832 CA LYS w 30 -38.590 133.072 378.776 1.00 0.00 c

ATOM 8833 CA SER w 31 -36.481 136.148 379.436 1.00 0.00 c

ATOM 8834 CA ALA w 32 -37.678 136.065 383.053 1.00 0.00 c

ATOM 8835 CA ILE w 33 -36.784 132.395 383.127 1.00 0.00 c

ATOM 8836 CA LYS w 34 -33.237 132.915 381.856 1.00 0.00 c

ATOM 8837 CA THR w 35 -32.648 135.845 384.181 1.00 0.00 c

ATOM 8838 CA LEU w 36 -33.645 133.879 387.253 1.00 0.00 c

ATOM 8839 CA SER w 37 -31.779 130.778 386.081 1.00 0.00 c

ATOM 8840 CA LYS w 38 -28.461 132.616 385.853 1.00 0.00 c

ATOM 8841 CA LYS w 39 -29.278 134.633 388.960 1.00 0.00 c

ATOM 8842 CA ALA w 40 -29.544 131.319 390.782 1.00 0.00 c

ATOM 8843 CA VAL w 41 -26.608 129.559 389.108 1.00 0.00 c

ATOM 8844 CA GLN w 42 -24.522 132.599 389.913 1.00 0.00 c

ATOM 8845 CA LEU w 43 -25.567 132.576 393.588 1.00 0.00 c

ATOM 8846 CA ALA w 44 -24.734 128.887 393.931 1.00 0.00 c

ATOM 8847 CA GLN w 45 -21.652 129.824 391.948 1.00 0.00 c

ATOM 8848 CA GLU w 46 -20.433 132.166 394.713 1.00 0.00 c

ATOM 8849 CA GLY w 47 -21.306 129.443 397.214 1.00 0.00 c

ATOM 8850 CA LYS 48 -24.262 131.260 398.860 1.00 0.00 c

ATOM 8851 CA ALA w 49 -26.509 128.324 399.790 1.00 0.00 c

ATOM 8852 CA GLU w 50 -29.843 129.805 400.916 1.00 0.00 c

ATOM 8853 CA GLU w 51 -30.552 132.548 398.380 1.00 0.00 c

ATOM 8854 CA ALA w 52 -29.123 130.374 395.591 1.00 0.00 c

ATOM 8855 CA LEU w 53 -31.826 127.768 396.195 1.00 0.00 c

ATOM 8856 CA LYS w 54 -34.543 130.332 397.027 1.00 0.00 c

ATOM 8857 CA ILE w 55 -34.108 131.787 393.586 1.00 0.00 c

ATOM 8858 CA MET w 56 -33.714 128.365 391.997 1.00 0.00 c

ATOM 8859 CA ARG w 57 -37.200 127.401 393.267 1.00 0.00 c

ATOM 8860 CA LYS w 58 -38.641 130.457 391.484 1.00 0.00 c

ATOM 8861 CA ALA w 59 -36.829 129.468 388.327 1.00 0.00 c

ATOM 8862 CA GLU w 60 -38.183 125.945 388.695 1.00 0.00 c

ATOM 8863 CA SER w 61 -41.667 127.419 389.107 1.00 0.00 c

ATOM 8864 CA LEU w 62 -41.651 129.867 386.222 1.00 0.00 c

ATOM 8865 CA ILE w 63 -40.378 127.053 384.042 1.00 0.00 c

ATOM 8866 CA ASP w 64 -43.103 124.554 384.889 1.00 0.00 c

ATOM 8867 CA LYS w 65 -45.667 127.325 384.428 1.00 0.00 c

ATOM 8868 CA ALA w 66 -44.080 128.239 381.129 1.00 0.00 c

ATOM 8869 CA ALA w 67 -44.810 124.632 380.157 1.00 0.00 c

ATOM 8870 CA LYS w 68 -48.349 125.064 381.475 1.00 0.00 c

ATOM 8871 CA GLY w 69 -49.417 127.008 378.405 1.00 0.00 c

ATOM 8872 CA SER w 70 -47.558 126.610 375.114 1.00 0.00 c

ATOM 8873 CA THR w 71 -44.438 128.640 375.907 1.00 0.00 c

ATOM 8874 CA LEU w 72 -41.689 126.253 376.954 1.00 0.00 c

ATOM 8875 CA HIS w 73 -43.923 123.223 376.836 1.00 0.00 c

ATOM 8876 CA LYS w 74 -42.909 119.528 376.880 1.00 0.00 c

ATOM 8877 CA ASN w 75 -39.506 118.225 377.916 1.00 0.00 c

ATOM 8878 CA ALA w 76 -38.332 121.751 377.168 1.00 0.00 c

ATOM 8879 CA ALA w 77 -39.311 122.415 380.758 1.00 0.00 c

ATOM 8880 CA ALA w 78 -37.707 119.177 381.926 1.00 0.00 c

ATOM 8881 CA ARG w 79 -34.364 120.029 380.279 1.00 0.00 c

ATOM 8882 CA ARG w 80 -34.366 123.488 381.828 1.00 0.00 c

ATOM 8883 CA LYS w 81 -34.986 122.223 385.333 1.00 0.00 c

ATOM 8884 CA SER w 82 -32.382 119.460 385.250 1.00 0.00 c

ATOM 8885 CA ARG w 83 -29.654 121.597 383.606 1.00 0.00 c

ATOM 8886 CA LEU w 84 -30.498 124.085 386.388 1.00 0.00 c

ATOM 8887 CA MET w 85 -30.665 121.920 389.539 1.00 0.00 c

ATOM 8888 CA ARG w 86 -27.556 120.223 388.199 1.00 0.00 c

ATOM 8889 CA LYS w 87 -25.448 123.356 387.655 1.00 0.00 c

ATOM 8890 CA VAL w 88 -26.665 124.664 391.026 1.00 0.00 c

ATOM 8891 CA ARG w 89 -25.939 121.669 393.245 1.00 0.00 c

ATOM 8892 CA GLN w 90 -22.501 121.193 391.696 1.00 0.00 c

ATOM 8893 CA LEU w 91 -21.440 124.839 391.980 1.00 0.00 c

ATOM 8894 CA LEU 92 -22.606 124.460 395.554 1.00 0.00 c

ATOM 8895 CA GLU w 93 -19.700 122.035 396.025 1.00 0.00 c

ATOM 8896 CA ALA w 94 -17.539 124.769 397.490 1.00 0.00 c

ATOM 8897 CA ALA w 95 -18.546 124.060 401.106 1.00 0.00 c

ATOM 8898 CA GLY w 96 -22.193 124.425 400.155 1.00 0.00 c

ATOM 8899 CA ALA w 97 -24.445 122.321 402.351 1.00 0.00 c

ATOM 8900 CA PRO w 98 -27.886 122.926 400.750 1.00 0.00 c

ATOM 8901 CA LEU w 99 -29.674 124.750 403.563 1.00 0.00 c

ATOM 8902 CA ILE w 100 -33.111 125.501 402.126 1.00 0.00 c

ATOM 8903 CA GLY w 101 -32.599 122.372 400.046 1.00 0.00 c

ATOM 8904 CA GLY w 102 -35.563 123.706 398.110 1.00 0.00 c

ATOM 8905 CA GLY w 103 -35.371 122.260 394.636 1.00 0.00 c

ATOM 8906 CA LEU w 104 -32.852 119.725 395.925 1.00 0.00 c

ATOM 8907 CA SER w 105 -33.627 116.265 397.235 1.00 0.00 c

ATOM 8908 CA ALA w 106 -30.758 116.020 399.709 1.00 0.00 c

TER 8909 ALA w 106

ATOM 8910 CA GLY X 2 10.635 94.532 228.653 1.00 0.00 c

ATOM 8911 CA LYS X 3 7.154 93.237 229.443 1.00 0.00 c

ATOM 8912 CA GLY X 4 6.312 96.914 229.480 1.00 0.00 c

ATOM 8913 CA ASP X 5 7.402 98.142 226.019 1.00 0.00 c

ATOM 8914 CA ARG X 6 4.163 97.972 224.065 1.00 0.00 c

Appendix 1 — 116 of 372 IΛ

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3555555 355555 555 55 33333333 33 33 33 rHι ιnLncocnoor ( ^rH or^oocnorHHm^ιn^r^m^ ^^^r*.coc cnH uuuuuuuuuuuδuuuuuuu 33333333333333333333333333333333333333333^^

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o in o in o in o in

CN N CO CO o in

<* ^■ - in in MD MD

CONECT 1884 1872 CONECT 2051 2063 CONECT 2063 20512064 2065 2066 CONECT 2064 2063 CONECT 2065 2063

CONECT 2066 2063 2067 CONECT 2067 2066 2068 CONECT 2068 2067 2069 2070 CONECT 2069 2068 2074 CONECT 2070 2068 20712072 CONECT 2071 2070 2088 CONECT 2072 2070 2073 2074 CONECT 2073 2072 CONECT 2074 2069 2072 2075 CONECT 2075 2074 2076 2085

CONECT 2076 2075 2077 CONECT 2077 2076 2078 CONECT 2078 2077 2079 2085 CONECT 2079 2078 2080 2081 CONECT 2080 2079

CONECT 2081 2079 2082 CONECT 2082 20812083 2084 CONECT 2083 2082 2086 2087 CONECT 2084 2082 2085 CONECT 2085 2075 2078 2084 CONECT 2086 2083 CONECT 2087 2083 CONECT 2088 2071 CONECT 2181 2213 CONECT 2195 2196 2200 2203

CONECT 2196 2195 2197 2201 CONECT 2197 2196 2198 CONECT 2198 2197 2199 2202 CONECT 2199 2198 2200 CONECT 2200 2195 2199

CONECT 2201 2196 CONECT 2202 2198 CONECT 2203 2195 2204 2209 CONECT 2204 2203 2205 2207 CONECT 2205 2204 2206 CONECT 2206 2205 CONECT 2207 2204 2208 2210 CONECT 2208 2207 2209 2211 CONECT 2209 2203 2208 CONECT 2210 2207 2216

CONECT 2211 2208 2212 CONECT 2212 2211 2213 CONECT 2213 2181 2212 2214 2215 CONECT 2214 2213 CONECT 2215 2213

CONECT 2216 2210 CONECT 2224 2236 CONECT 2236 2224 2237 2238 2239 CONECT 2237 2236 CONECT 2238 2236

CONECT 2239 2236 2240 CONECT 2240 2239 2241 CONECT 22412240 2242 2243 CONECT 2242 2241 2248 CONECT 2243 2241 2244 2245 CONECT 2244 2243 2260 CONECT 2245 2243 2246 2248 CONECT 2246 2245 2247 CONECT 2247 2246 CONECT 2248 2242 2245 2249

CONECT 2249 2248 2250 2259 CONECT 2250 2249 2251 CONECT 2251 2250 2252 CONECT 2252 2251 2253 2259 CONECT 2253 2252 2254 2255 CONECT 2254 2253 CONECT 2255 2253 2256 CONECT 2256 2255 2257 2258 CONECT 2257 2256 CONECT 2258 2256 2259

CONECT 2259 2249 2252 2258

CONECT 2260 2244

CONECT 2290 2340

CONECT 2304 2306 2311 2318 CONECT 2305 2306 2317

CONECT 2306 2304 2305 2307 CONECT 2307 2306 2308 2309 CONECT 2308 2307 CONECT 2309 2307 2310 2315 CONECT 2310 2309 2311 2313

CONECT 23112304 2310 2312 CONECT 2312 2311

Appendix 1 — 118 of372 o

H U α.

uhulu-huuuHuuhu uuuuuυυ<Juuout uυuuuuuuvjuuuuuuuuuuu zozozozozozozozozozozozozozozozozzz oooozz Uozzzzzzzzzzzzzzzzzzzzzz UU U U U U UU tJU oOoUoUoUoUooUoUooUooUoUoUoUot oUoooUoUo

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uuuuuouuuuuuuuuu uuuuuυuuuuuuuuuuυυouu' uuuυuuuuuuuuuuuu ut Juuuuuuutjυuuυuuuuuuuuuuuuυuu ULULULULULJLULULJlJLJLUllJllJLdLULULULULU zzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzzz oooooooooooooooooooσooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo uuuuuuuut υuυuuuuu uuuu uuu uu uu uu uutju ut uuuuut uu uuut u u uuuu u u uu u u uu u

o o

CONECT 2779 2777 2780 2781

CONECT 2780 2779 2795

CONECT 2781 2779 2782 2783 CONECT 2782 2781 CONECT 2783 2778 27812784

CONECT 2784 2783 2785 2794

CONECT 2785 2784 2786

CONECT 2786 2785 2787

CONECT 2787 2786 2788 2794 CONECT 2788 2787 2789 2790 CONECT 2789 2788

CONECT 2790 2788 27912792 CONECT 2791 2790

CONECT 2792 2790 2793 CONECT 2793 2792 2794

CONECT 2794 2784 2787 2793

CONECT 2795 2780

CONECT 3354 3368

CONECT 3368 3354 3369 3370 3371 CONECT 3369 3368 CONECT 3370 3368

CONECT 3371 3368 3372

CONECT 3372 3371 3373

CONECT 3373 3372 3374 3375 CONECT 3374 3373 3379

CONECT 3375 3373 3376 3377

CONECT 3376 3375 3392

CONECT 3377 3375 3378 3379 CONECT 3378 3377 CONECT 3379 3374 3377 3380

CONECT 3380 3379 3381 3391

CONECT 3381 3380 3382

CONECT 3382 3381 3383

CONECT 3383 3382 3384 3391 CONECT 3384 3383 3385 3386

CONECT 3385 3384

CONECT 3386 3384 3387

CONECT 3387 3386 3388 3390

CONECT 3388 3387 3389 CONECT 3389 3388

CONECT 3390 3387 3391

CONECT 3391 3380 3383 3390 CONECT 3392 3376 CONECT 3482 3497 CONECT 3497 3482 3498 3499 3500

CONECT 3498 3497 CONECT 3499 3497

CONECT 3500 3497 3501

CONECT 3501 3500 3502 CONECT 3502 3501 3503 3504

CONECT 3503 3502 3506

CONECT 3504 3502 3505 3507

CONECT 3505 3504 3517

CONECT 3506 3503 3507 3509 CONECT 3507 3504 3506 3508 CONECT 3508 3507

CONECT 3509 3506 3510 3516

CONECT 3510 3509 3511 3512 CONECT 3511 3510 CONECT 3512 3510 3513

CONECT 3513 3512 3514 3515 CONECT 3514 3513

CONECT 3515 3513 3516

CONECT 3516 3509 3515 CONECT 3517 3505 3518 3519 3520 CONECT 3518 3517 CONECT 3519 3517

CONECT 3520 3517 3521

CONECT 3521 3520 3522 CONECT 3522 3521 3523 3524

CONECT 3523 3522 3526

CONECT 3524 3522 3525 3527

CONECT 3525 3524 3537

CONECT 3526 3523 3527 3529 CONECT 3527 3524 3526 3528

CONECT 3528 3527

CONECT 3529 3526 3530 3536

CONECT 3530 3529 3531 3532 CONECT 35313530 CONECT 3532 3530 3533

CONECT 3533 3532 3534 3535 CONECT 3534 3533

CONECT 3535 3533 3536

CONECT 3536 3529 3535 CONECT 3537 3525 CONECT 3716 3717 3718 3719 CONECT 3717 3716

Appendix 1 — 121 of372 IΛ

o

H U α.

mcococono m coσiσiσ cnσi cncn σicn cocommmco mm m

O o i

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mmm m mmmm m m mm ^^^^^ intOr^cocnOrHrMco^int t^ oc OrHr ro^ini r^ooc orH ^ MrMrMr MrMcorococorororoco ro^^^^^^ f^^^LOLo OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOrHrHrHrHrHrHrHrHrHrHrHrHrHrHrHrHrH rh hh r rhHH Hhhhhhr uu uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu zozo zozozozozozozozozozozozozozozozozozoozzzzzzzzzzzzzzzzzzz uuuuuuuuuuuu uuuuuuuuuuuuuuuuuuuouououououououououououououououououou

o o o in o in o in o in o in O in o in

CN CN CO CO l- in i MD MD r- r- oo oo

CONECT 4186 41854187 4188

CONECT 4187 4186

CONECT 4188 4186 4189

CONECT 4189 4188 4190 4191

CONECT 4190 4189

CONECT 4191 4189 4192

CONECT 4192 4182 4185 4191

CONECT 4193 4184

CONECT 4194 4178

CONECT 4222 4234

CONECT 4234 4222 4235 4236 4237

CONECT 4235 4234

CONECT 4236 4234

CONECT 4237 4234 4238

CONECT 4238 4237 4239

CONECT 4239 4238 4240 4241

CONECT 4240 4239 4245

CONECT 4241 4239 4242 4243

CONECT 4242 4241 4255

CONECT 4243 4241 4244 4245

CONECT 4244 4243

CONECT 4245 4240 4243 4246

CONECT 4246 4245 4247 4253

CONECT 4247 4246 4248 4249

CONECT 4248 4247

CONECT 4249 4247 4250

CONECT 4250 4249 4251 4252

CONECT 4251 4250

CONECT 4252 4250 4253 4254

CONECT 4253 4246 4252

CONECT 4254 4252

CONECT 4255 4242

CONECT 4326 4359

CONECT 4341 4342 4347 4350

CONECT 4342 43414343 4348

CONECT 4343 4342 4344

CONECT 4344 4343 4345 4349

CONECT 4345 4344 4346 4347

CONECT 4346 4345

CONECT 4347 4341 4345

CONECT 4348 4342

CONECT 4349 4344

CONECT 4350 4341 4351 4356

CONECT 4351 4350 4352 4353

CONECT 4352 4351

CONECT 4353 4351 4354 4355

CONECT 4354 4353 4356 4357

CONECT 4355 4353 4379

CONECT 4356 4350 4354

CONECT 4357 4354 4358

CONECT 4358 4357 4359

CONECT 4359 4326 4358 4360 4361

CONECT 4360 4359

CONECT 4361 4359

CONECT 4362 4363 4367

CONECT 4363 4362 4364 4368

CONECT 4364 4363 4365

CONECT 4365 4364 4366 4369

CONECT 4366 4365 4367 4370

CONECT 4367 4362 4366

CONECT 4368 4363

CONECT 4369 4365

CONECT 4370 4366 4371 4376

CONECT 4371 4370 4372 4373

CONECT 4372 4371

CONECT 4373 4371 4374 4375

CONECT 4374 4373 4376 4377

CONECT 4375 4373 4382

CONECT 4376 4370 4374

CONECT 4377 4374 4378

CONECT 4378 4377 4379

CONECT 4379 4355 4378 4380 4381

CONECT 4380 4379

CONECT 4381 4379

CONECT 4382 4375

CONECT 4410 4425

CONECT 4425 4410 4426 4427 4428

CONECT 4426 4425

CONECT 4427 4425

CONECT 4428 4425 4429

CONECT 4429 4428 4430

CONECT 4430 4429 4431 4432

CONECT 4431 4430 4436

CONECT 4432 4430 4433 4434

CONECT 4433 4432 4448

CONECT 4434 4432 4435 4436

CONECT 4435 4434

Appendix 1 — 124 of 372 CONECT 4436443144344437 CONECT 4437443644384447 CONECT 443844374439 CONECT 443944384440 CONECT 4440443944414447

CONECT 4441444044424443 CONECT 44424441 CONECT 4443444144444445 CONECT 44444443 CONECT 444544434446 CONECT 444644454447 CONECT 4447443744404446 CONECT 44484433 CONECT 4976497749814984 CONECT 4977497649784982

CONECT 497849774979 CONECT 4979497849804983 CONECT 498049794981 CONECT 498149764980 CONECT 49824977 CONECT 49834979 CONECT 4984497649854990 CONECT 4985498449864987 CONECT 49864985 CONECT 49874985 49884989

CONECT 4988498749904991 CONECT 498949874996 CONECT 499049844988 CONECT 499149884992 CONECT 499249914993

CONECT 4993499249944995 CONECT 49944993 CONECT 49954993 CONECT 49964989 CONECT 5200 5215

CONECT 5215 5200 521652175218 CONECT 5216 5215 CONECT 5217 5215 CONECT 52185215 5219 CONECT 5219 5218 5220

CONECT 5220 5219 52215222 CONECT 52215220 5224 CONECT 5222 5220 5223 5225 CONECT 5223 5222 5235 CONECT 5224 52215225 5227

CONECT 5225 5222 5224 5226 CONECT 5226 5225 CONECT 522752245228 5234 CONECT 5228 5227 5229 5230 CONECT 52295228

CONECT 52305228 5231 CONECT 523152305232 5233 CONECT 5232 5231 CONECT 5233 52315234 CONECT 5234 5227 5233

CONECT 5235 5223 523652375238 CONECT 5236 5235 CONECT 5237 5235 CONECT 5238 5235 5239 CONECT 5239 5238 5240

CONECT 52405239 52415242 CONECT 52415240 5244 CONECT 5242 5240 5243 5245 CONECT 5243 5242 5255 CONECT 524452415245 5247

CONECT 5245 5242 52445246 CONECT 52465245 CONECT 5247 52445248 5254 CONECT 5248 5247 52495250 CONECT 5249 5248

CONECT 5250 52485251 CONECT 52515250 5252 5253 CONECT 5252 5251 CONECT 5253 52515254 CONECT 52545247 5253

CONECT 5255 5243 CONECT 5800 58015802 5803 CONECT 58015800 CONECT 5802 5800 CONECT 5803 5800 5804

CONECT 58045803 5805 CONECT 5805 5804 58065807 CONECT 5806 5805 5811 CONECT 5807 5805 58085809 CONECT 5808 58075821

CONECT -5809 5807 58105811 CONECT 5810 5809

Appendix 1 — 125 of372 CONECT 5811 5806 5809 5812

CONECT 5812 5811 5813 5819

CONECT 5813 5812 5814 5815

CONECT 5814 5813

CONECT 5815 5813 5816

CONECT 5816 5815 5817 5818

CONECT 5817 5816

CONECT 5818 5816 5819 5820

CONECT 5819 5812 5818

CONECT 5820 5818

CONECT 5821 5808

CONECT 5898 5931

CONECT 5913 5914 5919 5922

CONECT 5914 5913 5915 5920

CONECT 5915 5914 5916

CONECT 5916 5915 5917 5921

CONECT 5917 5916 5918 5919

CONECT 5918 5917

CONECT 5919 5913 5917

CONECT 5920 5914

CONECT 5921 5916

CONECT 5922 5913 5923 5928

CONECT 5923 5922 5924 5925

CONECT 5924 5923

CONECT 5925 5923 5926 5927

CONECT 5926 5925 5928 5929

CONECT 5927 5925 5951

CONECT 5928 5922 5926

CONECT 5929 5926 5930

CONECT 5930 5929 5931

CONECT 5931 5898 5930 5932 5933

CONECT 5932 5931

CONECT 5933 5931

CONECT 5934 5935 5939

CONECT 5935 5934 5936 5940

CONECT 5936 5935 5937

CONECT 5937 5936 5938 5941

CONECT 5938 5937 5939 5942

CONECT 5939 5934 5938

CONECT 5940 5935

CONECT 5941 5937

CONECT 5942 5938 5943 5948

CONECT 5943 5942 5944 5945

CONECT 5944 5943

CONECT 5945 5943 5946 5947

CONECT 5946 5945 5948 5949

CONECT 5947 5945 5954

CONECT 5948 5942 5946

CONECT 5949 5946 5950

CONECT 5950 5949 5951

CONECT 5951 5927 5950 5952 5953

CONECT 5952 5951

CONECT 5953 5951

CONECT 5954 5947

MASTER 384 0 34 0 6 8909 25 817 341

END

File B

Titl e Crystal Structure Of The Ribosome At 5.5 A Resol ution . Thi s Fi le , IGiy , Contai ns The 50s Ri bosome Subuni t . The 30s Ribosome subuni t , Three tRNA, and Mrna Molecul es Are In The Fi l e lGlx Cl assi fi cation Ri bosome Compound Mol_ld : 1; Mol ecul e: 50s 23s Ri bosomal RNA; chai n : A

Mol_ld Mol ecule : 50s 5S Ri bosomal RNA; chai n: B Mol_ιd Mol ecule : 50s Ribosomal Protei n LI Chai n : C Mol_ld Mol ecule : 50s Ribosomal Protein L2 Chai n : D Mol_ld Mol ecule : 50s Ribosomal Protei n L3 Chai n : E Mol_ld Mol ecule : 50s Ribosomal prote n L4 chai n : F Mol_ιd Mol ecule : 50s Ribosomal Prote n L5 Chai n : G Mol_ιd Molecule : 50s Ri bosomal Protein L6 Chai n : H Mol_ιd 9 Molecule: 50s Ribosomal _ Protein L7 LΪ2; Chain: I, 3 Mol_ιd 10 Molecule 50s Ribosomal Protein L9; chai n K Mol_ιd 11 Molecule 50s Ribosomal Prote n Lll chai n L Mol_ιd 12 Molecule 50s Ribosomal Protei L13 chai n M Mol_ιd 13 Molecule 50s Ribosomal Protei L14 Chai n N Mol_ld 14 Molecule 50s Ribosomal Protei L15 Chai n O Mol _ld 15 Molecule 50S Ribosomal Protei L16 Chai n P Mol_ιd 16 Molecule 50s Ribosomal Protei L18 Chai n Q Mol_ιd 17 Molecule 50s Ribosomal Protei L19 Chai n R Mol_ιd 18 Molecule 50s Ribosomal Protei L22 Chai n S Mol_ιd 19 Molecule 50s Ribosomal Protei L23 Chai n T Mol_ιd 20 Molecule 50s Ribosomal Protei L24 Chai n u Mol_ιd 21 Molecule 50s Ribosomal Protei L25 Chai n V Mo]_ιd. -22 .Molecule 50s Ribosomal protei L29 Chai n w Mol_ιd 23 Molecule 50s Ribosomal Protein L30 Chai n X

Appendix 1 — 126 of 372 HEADER RIBOSOME 30-MAR-01 lGIY

TITLE CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.5 A RESOLUTION . THIS

TITLE 2 FILE, IGIY, CONTAINS THE 50S RIBOSOME SUBUNIT. THE 30S

TITLE 3 RIBOSOME SUBUNIT, THREE TRNA, AND MRNA MOLECULES ARE IN THE

TITLE 4 FILE lGIX

COMPND MOL_ID: 1;

COMPND 2 MOLECULE: 50S 23S RIBOSOMAL RNA;

COMPND 3 CHAIN: A;

COMPND 4 M0L_ID: 2

COMPND 5 MOLECULE: 50S 5S RIBOSOMAL RNA;

COMPND 6 CHAIN: B;

COMPND 7 MOL_ID: 3

COMPND 8 MOLECULE: 50S RIBOSOMAL PROTEIN Ll;

COMPND 9 CHAIN: C;

COMPND 10 MOL_ID: 4

COMPND 11 MOLECULE: 50S RIBOSOMAL PROTEIN L2 ;

COMPND 12 CHAIN: D;

COMPND 13 MOL_ID: 5

COMPND 14 MOLECULE: 50S RIBOSOMAL PROTEIN L3;

COMPND 15 CHAIN: E;

COMPND 16 MOL_ID: 6

COMPND 17 MOLECULE: 50S RIBOSOMAL PROTEIN L4;

COMPND 18 CHAIN: F;

COMPND 19 M0L_ID: 7

COMPND 20 MOLECULE: 50S RIBOSOMAL PROTEIN L5 ;

COMPND 21 CHAIN: G;

COMPND 22 MOL_ID: 8

COMPND 23 MOLECULE: 50S RIBOSOMAL PROTEIN L6;

COMPND 24 CHAIN: H;

COMPND 25 MOL_ID: 9

COMPND 26 MOLECULE: 50S RIBOSOMAL PROTEIN L7/L12 ;

COMPND 27 CHAIN: I, 3;

COMPND 28 M0L_ID: 10;

COMPND 29 MOLECULE: 50S RIBOSOMAL PROTEIN L9;

COMPND 30 CHAIN: K;

COMPND 31 M0L_ID: 11;

COMPND 32 MOLECULE: 50S RIBOSOMAL PROTEIN Lll

COMPND 33 CHAIN: L;

COMPND 34 MOL_ID: 12;

COMPND 35 MOLECULE: 50S RIBOSOMAL PROTEIN L13

COMPND 36 CHAIN: M;

COMPND 37 MOL_ID: 13;

COMPND 38 MOLECULE: 50S RIBOSOMAL PROTEIN L14

COMPND 39 CHAIN: N;

COMPND 40 MOL_ID: 14;

COMPND 41 MOLECULE: 50S RIBOSOMAL PROTEIN L15

COMPND 42 CHAIN: 0;

COMPND MOL_ID: 15;

COMPND MOLECULE: 50S RIBOSOMAL PROTEIN L16

COMPND CHAIN: P;

COMPND M0L_ID: 16;

COMPND MOLECULE: 50S RIBOSOMAL PROTEIN Ll8

COMPND CHAIN: Q;

COMPND M0L_ID: 17;

COMPND MOLECULE: 50S RIBOSOMAL PROTEIN L19

COMPND 51 CHAIN: R;

COMPND 52 MOL_ID: 18;

COMPND 53 MOLECULE: 50s RIBOSOMAL PROTEIN L22

COMPND 54 CHAIN: s;

COMPND 55 MOL_ID: 19;

COMPND 56 MOLECULE: 50S RIBOSOMAL PROTEIN L23

COMPND 57 CHAIN: T;

COMPND 58 M0L_ID: 20;

COMPND 59 MOLECULE: 50S RIBOSOMAL PROTEIN L24

COMPND 60 CHAIN: U;

COMPND 61 M0L_ID: 21;

COMPND 62 MOLECULE: 50S RIBOSOMAL PROTEIN L25

COMPND 63 CHAIN: v;

COMPND 64 MOL_ID: 22;

COMPND 65 MOLECULE: 50S RIBOSOMAL PROTEIN L29

COMPND 66 CHAIN: W;

COMPND 67 M0L_ID: 23;

COMPND 68 MOLECULE: 50S RIBOSOMAL PROTEIN L30

COMPND 69 CHAIN: X

SOURCE MOL_ID: 1;

SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 3 ORGANISM_COMMON : BACTERIA;

SOURCE 4 MOL_ID: 2;

SOURCE 5 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 6 ORGANISM_COMMON : BACTERIA;

SOURCE 7 MOL_ID: 3;

SOURCE 8 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 9 ORGANISM_COMMON : BACTERIA;

SOURCE 10 M0L_ID: 4;

SOURCE 11 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;

SOURCE 12 ORGANISM_COMMON: BACTERIA;

SOURCE 13 M0L_ID: 5;

Appendix 1 — 127 of 372 SOURCE 14 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 15 ORGANISM-COMMON: BACTERIA; SOURCE 16 MOL_ID: 6; SOURCE 17 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 18 ORGANISM-COMMON: BACTERIA; SOURCE 19 MOL_ID: 7; SOURCE 20 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 21 ORGANISM-COMMON: BACTERIA; SOURCE 22 MOL_lD: 8; SOURCE 23 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 24 ORGANISM-COMMON: BACTERIA; SOURCE 25 MOL_lD: 9; SOURCE 26 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 27 ORGANISM-COMMON: BACTERIA; SOURCE 28 MOL_lD: 10; SOURCE 29 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 30 ORGANISM-COMMON: BACTERIA; SOURCE 31 MOL-ID: 11; SOURCE 32 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 33 ORGANISM-COMMON: BACTERIA; SOURCE 34 MOL-ID: 12; SOURCE 35 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 36 ORGANISM-COMMON: BACTERIA; SOURCE 37 MOL-ID: 13; SOURCE 38 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 39 ORGANISM-COMMON: BACTERIA; SOURCE 40 MOL-ID: 14; SOURCE 41 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 42 ORGANISM-COMMON: BACTERIA; SOURCE 43 MOL-ID : 15; SOURCE 44 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 45 ORGANISM-COMMON: BACTERIA; SOURCE 46 MOL-ID: 16; SOURCE 47 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 48 ORGANISM-COMMON: BACTERIA; SOURCE 49 MOL-ID: 17; SOURCE 50 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 51 ORGANISM-COMMON: BACTERIA; SOURCE 52 MOL-ID: 18; SOURCE 53 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 54 ORGANISM-COMMON: BACTERIA; SOURCE 55 MOL-ID: 19; SOURCE 56 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 57 ORGANISM-COMMON: BACTERIA; SOURCE 58 MOL-ID: 20; SOURCE 59 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 60 ORGANISM-COMMON: BACTERIA; SOURCE 61 MOL-ID: 21; SOURCE 62 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 63 ORGANISM-COMMON: BACTERIA; SOURCE 64 MOL-ID: 22; SOURCE 65 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 66 ORGANISM-COMMON: BACTERIA; SOURCE 67 MOL-ID: 23; SOURCE 68 ORGANISM-SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 69 ORGANISM-COMMON: BACTERIA KEYWDS RIBOSOME ASSEMBLY, PROTEIN SYNTHESIS, LIFE EXPDTA X-RAY DIFFRACTION AUTHOR M.M. YUSUPOV,G.Z.YUSUPOVA,A. BAUCOM, . LIEBERMAN ,T.N. EARNEST, AUTHOR 2 3 . H.D. CATE, H.F. NOLLER REVDAT 1 04-MAY-01 lGIY 0 3 NL AUTH M.M.YUSUPOV, G.Z.YUSUPOVA,A. BAUCOM, K. LIEBERMAN, 3RNL AUTH 2 T. N. EARNEST, 3 . H.D. CATE, H.F. NOLLER DRNL TITL CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.5 A 3RNL TITL 2 RESOLUTION 3RNL REF SCIENCE V. 292 883 2001 3RNL REFN ASTM SCIEAS US ISSN 0036-8075 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 5.50 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM REMARK 3 AUTHORS JONES , ZOU , COWA , JELDGAARD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) 5.50 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) 250.00 REMARK 3 DATA CUTOFF (SIGMA(F)) NULL REMARK 3 DATA CUTOFF HIGH (ABS(F)) NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) 95.3 REMARK 3 NUMBER OF REFLECTIONS 209044 REMARK 3 REMARK 3 ^■ -REMARK- 3 - FIT TO DATA USED IN -REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD NULL

Appendix 1 — 128 of372 REMARK 3 FREE R VALUE TEST SET SELECTION NULL REMARK 3 R VALUE (WORKING SET) NULL REMARK 3 FREE R VALUE NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) NULL REMARK 3 FREE R VALUE TEST SET COUNT NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) NULL REMARK 3 BIN R VALUE (WORKING SET) NULL REMARK 3 BIN FREE R VALUE NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE ( ) NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS 2735 REMARK 3 NUCLEIC ACID ATOMS 3012 REMARK 3 HETEROGEN ATOMS 0 REMARK 3 SOLVENT ATOMS 0 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 Bll (A**2) NULL REMARK 3 B22 (A**2) NULL REMARK 3 B33 CA**2) NULL REMARK 3 B12 (A**2) NULL REMARK 3 B13 (A**2) NULL REMARK 3 B23 (A**2) NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) NULL REMARK 3 ESD FROM SIGMAA (A) NULL REMARK 3 LOW RESOLUTION CUTOFF (A) NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) NULL REMARK 3 ESD FROM C-V SIGMAA (A) NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) NULL REMARK 3 BOND ANGLES (DEGREES) NULL REMARK 3 DIHEDRAL ANGLES (DEGREES) NULL REMARK 3 IMPROPER ANGLES (DEGREES) NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) NULL NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) NULL NULL REMARK 3 SIDE-CHAIN BOND (A**2) NULL NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) NULL NULL REMARK 3 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE ^'. NULL REMARK 3 TOPOLOGY FILE 1 NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE MODEL WAS BUILT BY MANUAL REMARK 3 FITTING OF INDIVIDUAL MOLECULES INTO THE EXPERIMENTAL REMARK 3 ELECTRON DENSITY USING THE GRAPHIC PROGRAM 0. REMARK 4 REMARK 4 IGIY COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY THE NUCLEIC ACID DATABASE REMARK 100 ON 03-APR-2001. REMARK 100 THE NDB ID CODE IS RR0032. REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED 04* INSTEAD OF Ol* . REMARK 200 REMARK 200 EXPERIMENTAL DETAILS • REMARK -200 EXPERIMENT- TYPE •X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION NULL

Appendix 1 — 129 of372 REMARK 200 TEMPERATURE (KELVIN) 100.0 REMARK 200 PH NULL REMARK 200 NUMBER OF CRYSTALS USED 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) Y REMARK 200 RADIATION SOURCE ALS REMARK 200 BEAMLINE 5.0.2 REMARK 200 X-RAY GENERATOR MODEL NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) M REMARK 200 WAVELENGTH OR RANGE (A) 1.100 REMARK 200 MONOCHROMATOR NULL REMARK 200 OPTICS NULL REMARK 200 REMARK 200 DETECTOR TYPE CCD REMARK 200 DETECTOR MANUFACTURER ADSC QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE DENZO REMARK 200 DATA SCALING SOFTWARE SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS 209044 REMARK 200 RESOLUTION RANGE HIGH (A) 5.000 REMARK 200 RESOLUTION RANGE LOW (A) 250.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) 95.3 REMARK 200 DATA REDUNDANCY 2.800 REMARK 200 R MERGE (I) NULL REMARK 200 R SYM (I) 0.09400 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) 5.50 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) 5.70 REMARK 200 COMPLETENESS FOR SHELL 95.0 REMARK 200 DATA REDUNDANCY IN SHELL REMARK 200 R MERGE FOR SHELL (I) REMARK 200 R SYM FOR SHELL (I) REMARK 200 <I/SIGMA(I)> FOR SHELL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD REMARK 200 SOFTWARE USED: CCP4 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%) : NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA) : NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP : 1 4 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 -Y,X,Z REMARK 290 4555 Y,-X,Z REMARK 290 5555 -X.Y.-Z REMARK 290 6555 χ,-γ,-z REMARK 290 7555 Y,X,-z REMARK 290 8555 -γ,-χ,-z REMARK 290 9555 l/2+X,l/2+Y ,1/2+Z REMARK 290 10555 1/2-X, 1/2-Y,1/2+Z REMARK 290 11555 1/2-Y.1/2+X,1/2+Z REMARK 290 12555 1/2+Y.1/2-X,1/2+Z REMARK 290 13555 1/2-X.1/2+Y,1/2-Z REMARK 290 14555 1/2+X.1/2-Y,1/2-Z REMARK 290 15555 1/2+Y.1/2+X,1/2-Z REMARK 290 16555 1/2-Y, 1/2-X,1/2-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRYl 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRYl 2 -1.000000 0.000000 0.000000 0.00000 REMARK.290 .SMTRY2 . 2.0.000000.-1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000

Appendix 1 — 130 of372 REMARK 290 SMTRYl 3 .000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 .000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 .000000 0.000000 1.000000 0.00000 REMARK 290 SMTRYl 4 .000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 .000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRYl 5 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRYl 6 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRYl 7 0.000000 .000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 ,000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 ,000000 -1.000000 0.00000 REMARK 290 SMTRYl 8 0.000000 ,000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 ,000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRYl 9 1.000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 9 0.000000 1.000000 0.000000 253.60000 REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 401.83000 REMARK 290 SMTRYl 10 -1.000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 10 0.000000 -1.000000 0.000000 253.60000 REMARK 290 SMTRY3 10 0.000000 0.000000 1.000000 401.83000 REMARK 290 SMTRYl 11 0.000000 -1.000000 0.000000 253.60000 REMARK 290 SMTRY2 11 1.000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY3 11 0.000000 0.000000 1.000000 401.83000 REMARK 290 SMTRYl 12 0.000000 1.000000 0.000000 253.60000 REMARK 290 SMTRY2 12 -1.000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY3 12 0.000000 0.000000 1.000000 401.83000 REMARK 290 SMTRYl 13 -1.000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 253.60000 REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 401.83000 REMARK 290 SMTRYl 14 1.000000 0.000000 0.000000 253. .60000 REMARK 290 SMTRY2 14 0.000000 -1.000000 0.000000 253..60000 REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 401.83000 REMARK 290 SMTRYl 15 0.000000 1.000000 0.000000 253.60000 REMARK 290 SMTRY2 15 1.000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY3 15 0.000000 0.000000 -1.000000 401.83000 REMARK 290 SMTRYl 16 0.000000 -1.000000 0.000000 253.60000 REMARK 290 SMTRY2 16 -1.000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 401.83000 REMARK 290 REMARK 290 REMARK NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT REMARK 300 WHICH CONSISTS OF 24CHAIN(S) . SEE REMARK 350 FOR REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S) . REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F, G, H, I, REMARK 350 3 , K, L, M, N, O, P, Q, R, S, T, U, V, w, x REMARK 350 BIOMTl 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 400 REMARK 400 COMPOUND REMARK 400 REMARK 400 PDB ENTRIES lGIX AND lGIY REPRESENT ONE CRYSTAL REMARK 400 STRUCTURE OF THE THERMUS THERMOPHILUS 70S RIBOSOME. REMARK 400 REMARK 400 THIS FILE, lGIY, CONTAINS ONLY MOLECULES OF REMARK 400 THE 50S RIBOSOMAL SUBUNIT. THE 30S SUBUNIT, REMARK 400 THREE TRNA MOLECULES AND AN MRNA FRAGMENT REMARK 400 ARE IN THE PDB FILE lGIX. REMARK 400 REMARK 400 70S RIBOSOME PARTICLE ORIGINATES FROM THERMUS REMARK 400 THERMOPHILUS. HOWEVER, INITIAL MODELS OF SOME OF REMARK 400 ITS CONSTITUENTS WERE TAKEN FROM STRUCTURES FROM REMARK 400 OTHER ORGANISMS. REMARK 400 REMARK 400 THE FOLLOWING LISTS CHAIN ID (AS IN THE COMPND REMARK 400 RECORDS ABOVE) , THE PDB ID OF THE STRUCTURAL REMARK 400 MODEL AND THE SOURCE ORGANISM OF THAT MODEL FOR REMARK 400 EACH BIOMOLECULE IN lGIX AND lGIY. REMARK 400 REMARK 400 REMARK 400 30S- SMALL SUB-UNIT, PDB FILE lGIX REMARK 400

Appendix 1 — 131 of372 REMARK 400 REMARK 400 ===> 30S 16S RIBOSOMAL RNA, CHAIN A REMARK 400 LFJF THERMUS THERMOPHILUS REMARK 400 ===> TRNA(PHE), CHAIN B, C REMARK 400 1EW, 1FFZ SACHROMYCES CEREVISIAE REMARK 400 ===> TRNA(PHE), CHAIN D REMARK 400 1GTR, 1B23, 3TRA NO SEQUENCE ENTRY REMARK 400 ===> 30S RIBOSOMAL PROTEIN S2 , CHAIN E REMARK 400 LFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S3, CHAIN F REMARK 400 LFDF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S4, CHAIN G REMARK 400 LFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S5, CHAIN H REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S6, CHAIN I REMARK 400 1F₃F THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S7, CHAIN 3 REMARK 400 LFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S8, CHAIN K REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S9, CHAIN L REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S10 CHAIN M REMARK 400 1FDF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN SLL, CHAIN N REMARK 400 IFΠF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN SL2 , CHAIN O REMARK 400 1FDF THERMUS THFRMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN SL3 , CHAIN P REMARK 400 LFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S14 , CHAIN Q REMARK 400 1F₃F THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S15 , CHAIN R REMARK 400 LFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S16 , CHAIN S <: REMARK 400 1FDF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN SL , CHAIN T <: REMARK 400 1FUF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S18, CHAIN U <: REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S19, CHAIN V <: REMARK 400 LFUF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S20, CHAIN W <: REMARK 400 LFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN THX, CHAIN X <: REMARK 400 1F₃F THERMUS THERMOPHILUS REMARK 400 REMARK 400 REMARK 400 50S LARGE SUBUNIT, PDB FILE lGIY REMARK 400 REMARK 400 REMARK 400 ===> 50S 23S RIBOSOMAL RNA, CHAIN A <=== REMARK 400 IFFK THERMUS THERMOPHILUS REMARK 400 ===> 5OS 5S RIBOSOMAL RNA, CHAIN B <=== REMARK 400 IFFK THERMUS THERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN Ll, CHAIN C <=== REMARK 400 NO PUBLIC COORDINATES FOR THE MODEL REMARK 400 THERMUS AQUATICUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN L2 , CHAIN D <=== REMARK 400 1RL2 (RESIDUES 61-197) , BACILLUS STEAROTHERMOPHILUS REMARK 400 IFFK (RESIDUES 138-203), HALOARCULA MARISMORTUI REMARK 400 ===> 50S RIBOSOMAL PROTEIN L3 , CHAIN E <=== REMARK 400 IFFK HALOARCULA MARISMORTUI (L3P) REMARK 400 ===> 50S RIBOSOMAL PROTEIN L4, CHAIN F <=== REMARK 400 IFFK HALOARCULA MARISMORTUI (L4E) REMARK 400 ===> 50S RIBOSOMAL PROTEIN L5 , CHAIN G <=== REMARK 400 IFFK HALOARCULA MARISMORTUI (L5P) REMARK 400 ===> 50S RIBOSOMAL PROTEIN L6, CHAIN H REMARK 400 1RL6 BACILLUS STEAROTHERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN L7/L12 , CHAIN I, 3 <=== REMARK 400 1DD3 THERMOTOGA MARITIMA REMARK 400 ===> 50S RIBOSOMAL PROTEIN L9, CHAIN K <=== REMARK 400 1DIV BACILLUS STEAROTHERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN Lll, CHAIN L <=== REMARK 400 1MMS THERMOTOGA MARITIMA REMARK 400 ===> 50S RIBOSOMAL PROTEIN L13 , CHAIN M <=== REMARK 400 IFFK HALOARCULA MARISMORTUI (L13P) REMARK 400 ===> 50S RIBOSOMAL PROTEIN Ll4, CHAIN N REMARK 400 BACILLUS STEAROTHERMOPHILUS REMARK 400 50S RIBOSOMAL PROTEIN L15 , CHAIN O REMARK 400 HALOARCULA MARISMORTUI (Ll5P) REMARK 400 50S RIBOSOMAL PROTEIN Ll6, CHAIN P REMARK 400 NO SEQUENCE ENTRY FOUND REMARK 400 50S RIBOSOMAL PROTEIN Ll8, CHAIN Q REMARK 400 - - - HALOARCULA MARISMORTUI (L18P) REMARK 400

Appendix 1 — 132 of 372 o

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SEQRES 12 A 2916 G A A G C C C G U A c G G

SEQRES 12 A 2916 G U G A C A A C C c c C C

SEQRES 12 A 2916 G A A G C C A G G G A G C

SEQRES 12 A 2916 C A A G A A A A G c C U c

SEQRES 12 A 2916 u A A G C A C A A C C U G

SEQRES 12 A 2916 c G G G A A C C C G U A C

SEQRES 12 A 2916 c G C A A A c C G A C A C

SEQRES 12 A 2916 A G G U G G G C G G G U G

SEQRES 13 A 2916 C A A G A G c A C U C A G

SEQRES 13 A 2916 G C G C G C G G G A G A A

SEQRES 13 A 2916 C C C U C G C C A A G G A

SEQRES 13 A 2916 A C U C U G c A A G U U G

SEQRES 13 A 2916 G C C C C G u A A C U U C

SEQRES 13 A 2916 G G G A G A A G G G G U G

SEQRES 13 A 2916 C U C C C U G G G G U G A

SEQRES 13 A 2916 U G A G C C C C G G G G A

SEQRES 13 A 2916 G C C G c A G U G A A C A

SEQRES 13 A 2916 G G c U c U G G C G A C U

SEQRES 14 A 2916 G U u U A C C A A A A A C

SEQRES 14 A 2916 A C A G C U C U C U G C G

SEQRES 14 A 2916 A A C U c G u A A G A G G

SEQRES 14 A 2916 A G G U A U A G G G A G C

SEQRES 14 A 2916 G A C G C U U G C C C G G

SEQRES 14 A 2916 U G C C G G A A G G U C A

SEQRES 14 A 2916 A G G G G A G G G G υ G C

SEQRES 14 A 2916 A A G C C C C G A A c C G

SEQRES 14 A 2916 A A G C C C C G G U G A A

SEQRES 14 A 2916 C G G C G G C C G U A A C

SEQRES 15 A 2916 U A U A A C G G U C c U A

SEQRES 15 A 2916 A G G U A G C G A A A U U

SEQRES 15 A 2916 C C U U G U C G G G U A A

SEQRES 15 A 2916 G U U C C G A C C U G C A

SEQRES 15 A 2916 C G A A A A G C G U A A C

SEQRES 15 A 2916 G A C C G G A G C G C U G

SEQRES 15 A 2916 U C U C G G C G A G G G A

SEQRES 15 A 2916 C C C G G U G A A A U U G

SEQRES 15 A 2916 A A C U G G C C G U G A A

SEQRES 15 A 2916 G A U G C G G C C U A C C

SEQRES 16 A 2916 C G u G G C A G G A C G A

SEQRES 16 A 2916 A A A G A C C C C G U G G

SEQRES 16 A 2916 A G C U U υ A C U G C A G

SEQRES 16 A 2916 C C U G G u G U U G G C U

SEQRES 16 A 2916 C U u G G u C G C G C C U

SEQRES 16 A 2916 G C G U A G G A U A G G U

SEQRES 16 A 2916 G G G A G c C U G U G A A

SEQRES 16 A 2916 C C C C C G C C U C C G G

SEQRES 16 A 2916 G U G G G G G G G A G G C

SEQRES 16 A 2916 G C C G G U G A A A U A C

SEQRES 17 A 2916 C A C C C U G G C G C G G

SEQRES 17 A 2916 c U G G G G G C C U A A C

SEQRES 17 A 2916 c C U C G G A U G G G G G

SEQRES 17 A 2916 G A C A G C G C U U G G C

SEQRES 17 A 2916 G G G C A G U u U G A C U

SEQRES 17 A 2916 G G G G C G G u C G C C U

SEQRES 17 A 2916 C C U A A A A G G U A A C

SEQRES 17 A 2916 G G A G G C G C C C A A A

SEQRES 17 A 2916 G G U C C C C U C A G G C

SEQRES 17 A 2916 G G G A C G G A A A U C C

SEQRES 18 A 2916 G C C G G A G A G C G C A

SEQRES 18 A 2916 A G G G U A G A A G G G G

SEQRES 18 A 2916 G C C U G A C U G C G A G

SEQRES 18 A 2916 G C C U G C A A G C C G A

SEQRES 18 A 2916 G C A G G G G C G A A A G

SEQRES 18 A 2916 C C G G G C C U A G U G A

SEQRES 18 A 2916 A C C G G U G G U C C C G

SEQRES 18 A 2916 U G U G G A A G G G C C A

SEQRES 18 A 2916 U C G A U C A A C G G A U

SEQRES 18 A 2916 A A A A G U U A c C C C G

SEQRES 19 A 2916 G G G A U A A C A G G c U

SEQRES 19 A 2916 G A U C u C C C C C G A G

SEQRES 19 A 2916 C G U C c A C A G C G G C

SEQRES 19 A 2916 G G G G A G G U U U G G C

SEQRES 19 A 2916 A C C U C G A U G U C G G

SEQRES 19 A 2916 C U C G u C G C A U C C U

SEQRES 19 A 2916 G G G G C U G A A G A A G

SEQRES 19 A 2916 G U C C C A A G G G U U G

SEQRES 19 A 2916 G G C U G U U C G C c C A

SEQRES 19 A 2916 U U A A A G C G G C A C G

SEQRES 20 A 2916 C G A G C U G G G U U C A

SEQRES 20 A 2916 G A A C G U C G U G A G A

SEQRES 20 A 2916 C A G U U C G G U C U C U

SEQRES 20 A 2916 A U C C G C C A C G G G C

SEQRES 20 A 2916 G C A G G A G G C U U G A

SEQRES 20 A 2916 G G G G G G C U c U U C C

SEQRES 20 A 2916 U A G U A C G A G A G G A

SEQRES 20 A 2916 C C G G A A G G G A C G C

SEQRES 20 A 2916 A C C U C U G G U U U C C

Appendix 1 — 135 of372 SEQRES 20 A 2916 C A G C U G U C C C U C C

SEQRES 21 A 2916 A G G G G C A U A A G C U

SEQRES 21 A 2916 G G G U A G C C A U G U G

SEQRES 21 A 2916 c G G A A G G G A U A A C

SEQRES 21 A 2916 C G C U G A A A G C A U C

SEQRES 21 A 2916 U A A G C G G G A A G C C

SEQRES 21 A 2916 c G C C C C A A G A U G A

SEQRES 21 A 2916 G G C C U C C C A C G G C

SEQRES 21 A 2916 G U C A A G c C G G U A A

SEQRES 21 A 2916 G G A C C C G G G A A G A

SEQRES 21 A 2916 C C A C C C G G U G G A U

SEQRES 22 A 2916 G G G C C G G G G G U G U

SEQRES 22 A 2916 A A G C G C C G C G A G G

SEQRES 22 A 2916 C G U U G A G C C G A C C

SEQRES 22 A 2916 G G U C C C A A U C G U C

SEQRES 22 A 2916 C G A G G U C U U G A C C

SEQRES 22 A 2916 C C U C

SEQRES 1 B 123 A A U C C C C C G U G C C

SEQRES 2 B 123 C A U A G C G G C G U G G

SEQRES 3 B 123 A A c C A C C C G u U C C

SEQRES 4 B 123 C A u u C c G A A c A C G

SEQRES 5 B 123 G A A G U G A A A c G C G

SEQRES 6 B 123 C C A G C G C C G A U G G

SEQRES 7 B 123 U A C U G G G C G G G C G

SEQRES 8 B 123 A C C G C C U G G G A G A

SEQRES 9 B 123 G U A G G U C G G U G C G

SEQRES 10 B 123 G G G G A u

SEQRES l c 228 PRO LYS HIS GLY LYS ARG TYR ARG ALA LEU LEU GLU LYS

SEQRES 2 C 228 VAL ASP PRO ASN LYS ILE TYR THR ILE ASP GLU ALA ALA

SEQRES 3 C 228 HIS LEU VAL LYS GLU LEU ALA THR ALA LYS PHE ASP GLU

SEQRES 4 C 228 THR VAL GLU VAL HIS ALA LYS LEU GLY ILE ASP PRO ARG

SEQRES 5 C 228 ARG SER ASP GLN ASN VAL ARG GLY THR VAL SER LEU PRO

SEQRES 6 C 228 HIS GLY LEU GLY LYS GLN VAL ARG VAL LEU ALA ILE ALA

SEQRES 7 C 228 LYS GLY GLU LYS ILE LYS GLU ALA GLU GLU ALA GLY ALA

SEQRES 8 C 228 ASP TYR VAL GLY GLY GLU GLU ILE ILE GLN LYS ILE LEU

SEQRES 9 C 228 ASP GLY TRP MET ASP PHE ASP ALA VAL VAL ALA THR PRO

SEQRES 10 C 228 ASP VAL MET GLY ALA VAL GLY SER LYS LEU GLY ARG ILE

SEQRES 11 C 228 LEU GLY PRO ARG GLY LEU LEU PRO ASN PRO LYS ALA GLY

SEQRES 12 C 228 THR VAL GLY PHE ASN ILE GLY GLU ILE ILE ARG GLU ILE

SEQRES 13 C 228 LYS ALA GLY ARG ILE GLU PHE ARG ASN ASP LYS THR GLY

SEQRES 14 C 228 ALA ILE HIS ALA PRO VAL GLY LYS ALA SER PHE PRO PRO

SEQRES 15 C 228 GLU LYS LEU ALA ASP ASN ILE ARG ALA PHE ILE ARG ALA

SEQRES 16 C 228 LEU GLU ALA HIS LYS PRO GLU GLY ALA LYS GLY THR PHE

SEQRES 17 C 228 LEU ARG SER VAL TYR VAL THR THR THR MET GLY PRO SER

SEQRES 18 C 228 VAL ARG ILE ASN PRO HIS SER

SEQRES 1 D 178 GLN TYR ARG ILE ILE ASP PHE LYS ARG ASP LYS ASP GLY

SEQRES 2 D 178 ILE PRO GLY ARG VAL ALA THR ILE GLU TYR ASP PRO ASN

SEQRES 3 D 178 ARG SER ALA ASN ILE ALA LEU ILE ASN TYR ALA ASP GLY

SEQRES 4 D 178 GLU LYS ARG TYR ILE ILE ALA PRO LYS ASN LEU LYS VAL

SEQRES 5 D 178 GLY MET GLU ILE MET SER GLY PRO ASP ALA ASP ILE LYS

SEQRES 6 D 178 ILE GLY ASN ALA LEU PRO LEU GLU ASN ILE PRO VAL GLY

SEQRES 7 D 178 THR LEU VAL HIS ASN ILE GLU LEU LYS PRO GLY ARG GLY

SEQRES 8 D 178 GLY GLN LEU VAL ARG ALA ALA GLY THR SER ALA GLN VAL

SEQRES 9 D 178 LEU GLY LYS GLU GLY LYS TYR VAL ILE VAL ARG LEU ALA

SEQRES 10 D 178 SER GLY GLU VAL ARG MET ILE LEU GLY LYS CYS ARG ALA

SEQRES 11 D 178 THR VAL GLY GLU VAL GLY ASN GLY GLY ARG THR ASP LYS

SEQRES 12 D 178 PRO PHE VAL LYS ALA GLY ASN LYS HIS HIS LYS MET LYS

SEQRES 13 D 178 ALA ARG GLY THR LYS TRP PRO ASN VAL ARG GLY VAL ALA

SEQRES 14 D 178 MET ASN ALA VAL ASP HIS PRO PHE GLY

SEQRES 1 E 338 PRO GLN PRO SER ARG PRO ARG LYS GLY SER LEU GLY PHE

SEQRES 2 E 338 GLY PRO ARG LYS ARG SER THR SER GLU THR PRO ARG PHE

SEQRES 3 E 338 ASN SER TRP PRO SER ASP ASP GLY GLN PRO GLY VAL GLN

SEQRES 4 E 338 GLY PHE ALA GLY TYR LYS ALA GLY MET THR HIS VAL VAL

SEQRES 5 F. 338 LEU VAL ASN ASP GLU PRO ASN SER PRO ARG GLU GLY MET

SEQRES 6 E 338 GLU GLU THR VAL PRO VAL THR VAL ILE GLU THR PRO PRO

SEQRES 7 E 338 MET ARG ALA VAL ALA LEU ARG ALA TYR GLU ASP THR PRO

SEQRES 8 E 338 TYR GLY GLN ARG PRO LEU THR GLU VAL TRP THR ASP GLU

SEQRES 9 E 338 PHE HIS SER GLU LEU ASP ARG THR LEU SER ASP ARG LEU

SEQRES 10 E 338 ASP HIS ALA LEU ASP ILE VAL GLU ASP GLN ILE ARG ASP

SEQRES 11 E 338 ALA HIS GLU ALA GLY ASP LEU GLY ASP LEU ARG LEU ILE

SEQRES 12 E 338 THR HIS THR VAL PRO ASP ALA VAL PRO SER VAL PRO LYS

SEQRES 13 E 338 LYS LYS PRO ASP VAL MET GLU THR ARG VAL GLY GLY GLY

SEQRES 14 E 338 SER VAL SER ASP ARG LEU ASP HIS ALA LEU ASP ILE VAL

SEQRES 15 E 338 GLU ASP GLY GLY GLU HIS ALA MET ASN ASP ILE PHE ARG

SEQRES 16 E 338 ALA GLY GLU TYR ALA ASP VAL ALA GLY VAL THR LYS GLY

SEQRES 17 E 338 LYS GLY THR GLN GLY PRO VAL LYS ARG TRP GLY VAL GLN

SEQRES 18 E 338 LYS ARG LYS GLY LYS HIS ALA ARG GLN GLY TRP ARG ARG

SEQRES 19 E 338 ARG ILE GLY ASN LEU GLY PRO TRP ASN PRO SER ARG VAL

SEQRES 20 E 338 ARG SER THR VAL PRO GLN GLN GLY GLN THR GLY TYR HIS

SEQRES 21 E 338 GLN ARG THR GLU LEU ASN LYS ARG LEU ILE ASP ILE GLY

SEQRES 22 E 338 GLU GLY ASP GLU PRO THR VAL ASP GLY GLY PHE VAL ASN

SEQRES 23 E 338 TYR GLY GLU VAL ASP GLY PRO TYR THR LEU VAL LYS GLY

SEQRES 24 E 338 SER VAL PRO GLY PRO ASP LYS ARG LEU VAL PRO PHE PHE

SEQRES 25 E 338 ARG PRO ALA VAL ARG PRO ASN ASP GLN PRO ARG LEU ASP

SEQRES 26 E 338 PRO GLU VAL ARG TYR VAL SER ASN GLU SER ASN GLN GLY

SEQRES 1 F 246 MET GLU ALA THR ILE TYR ASP LEU ASP GLY ASN THR ASP

SEQRES 2-F 246- -GLΎ- GLυ VAL ASP- LEU- PRO ASP^' VAL THE GLU THR PRO VAL

Appendix 1 — 136 of 372 SEQRES 3 F 246 ARG SER ASP LEU ILE GLY LYS ALA VAL ARG ALA ALA GLN

SEQRES 4 F 246 ALA ASN ARG LYS GLN ASP TYR GLY SER ASP GLU TYR ALA

SEQRES 5 F 246 GLY LEU ARG THR PRO ALA GLU SER PHE GLY SER GLY ARG

SEQRES 6 F 246 GLY GLN ALA HIS VAL PRO LYS LEU ASP GLY ARG ALA ARG

SEQRES 7 F 246 ARG VAL PRO GLN ALA VAL LYS GLY ARG SER ALA HIS PRO

SEQRES 8 F 246 PRO LYS THR GLU LYS ASP ARG SER LEU ASP LEU ASN ASP

SEQRES 9 F 246 LYS GLU ARG GLN LEU ALA VAL ARG SER ALA LEU ALA ALA

SEQRES 10 F 246 THR ALA ASP ALA ASP LEU VAL ALA ASP ARG GLY HIS GLU

SEQRES 11 F 246 PHE ASP ARG ASP GLU VAL PRO VAL VAL VAL SER ASP ASP

SEQRES 12 F 246 PHE GLU ASP LEU VAL LYS THR GLN GLU VAL VAL SER LEU

SEQRES 13 F 246 LEU GLU ALA LEU ASP VAL HIS ALA ASP ILE ASP ARG ALA

SEQRES 14 F 246 ASP GLU THR LYS ILE LYS ALA GLY GLN GLY SER ALA ARG

SEQRES 15 F 246 GLY ARG LYS TYR ARG ARG PRO ALA SER ILE LEU PHE VAL

SEQRES 16 F 246 THR SER ASP GLU PRO SER THR ALA ALA ARG ASN LEU ALA

SEQRES 17 F 246 GLY ALA ASP VAL ALA THR ALA SER GLU VAL ASN THR GLU

SEQRES 18 F 246 ASP LEU ALA PRO GLY GLY ALA PRO GLY ARG LEU THR VAL

SEQRES 19 F 246 PHE THR GLU SER ALA LEU ALA GLU VAL ALA GLU ARG

SEQRES 1 G 176 SER SER GLU SER GLU SER GLY GLY ASP PHE HIS GLU MET

SEQRES 2 G 176 ARG GLU PRO ARG ILE GLU LYS VAL VAL VAL HIS MET GLY

SEQRES 3 G 176 ILE GLY HIS GLY GLY ARG ASP LEU ALA ASN ALA GLU ASP

SEQRES 4 G 176 ILE LEU GLY GLU ILE THR GLY GLN MET PRO VAL ARG THR

SEQRES 5 G 176 LYS ALA LYS ARG THR VAL GLY GLU PHE ASP ILE ARG GLU

SEQRES 6 G 176 GLY ASP PRO ILE GLY ALA LYS VAL THR LEU ARG ASP GLU

SEQRES 7 G 176 MET ALA GLU GLU PHE LEU GLN THR ALA LEU PRO LEU ALA

SEQRES 8 G 176 GLU LEU ALA THR SER GLN PHE ASP ASP THR GLY ASN PHE

SEQRES 9 G 176 SER PHE GLY VAL GLU GLU HIS THR GLU PHE PRO SER GLN

SEQRES 10 G 176 GLU TYR ASP PRO SER ILE GLY ILE TYR GLY LEU ASP VAL

SEQRES 11 G 176 THR VAL ASN LEU VAL ARG PRO GLY TYR ARG VAL ALA LYS

SEQRES 12 G 176 ARG ASP LYS ALA SER ARG SER ILE PRO THR LYS HIS ARG

SEQRES 13 G 176 LEU ASN PRO ALA ASP ALA VAL ALA PHE ILE GLU SER THR

SEQRES 14 G 176 TYR ASP VAL GLU VAL SER GLU

SEQRES 1 H 177 SER ARG VAL GLY LYS LYS PRO ILE GLU ILE PRO ALA GLY

SEQRES 2 H 177 VAL THR VAL THR VAL ASN GLY ASN THR VAL THR VAL LYS

SEQRES 3 H 177 GLY PRO LYS GLY GLU LEU THR ARG THR PHE HIS PRO ASP

SEQRES 4 H 177 MET THR ILE THR VAL GLU GLY ASN VAL ILE THR VAL THR

SEQRES 5 H 177 ARG PRO SER ASP GLU LYS HIS HIS ARG ALA LEU HIS GLY

SEQRES 6 H 177 THR THR ARG SER LEU LEU ALA ASN MET VAL GLU GLY VAL

SEQRES 7 H 177 SER LYS GLY TYR GLU LYS ALA LEU GLU LEU VAL GLY VAL

SEQRES 8 H 177 GLY TYR ARG ALA SER LYS GLN GLY LYS LYS LEU VAL LEU

SEQRES 9 H 177 SER VAL GLY TYR SER HIS PRO VAL GLU ILE GLU PRO GLU

SEQRES 10 H 177 GLU GLY LEU GLU ILE GLU VAL PRO SER GLN THR LYS ILE

SEQRES 11 H 177 ILE VAL LYS GLY ALA ASP LYS GLN ARG VAL GLY GLU LEU

SEQRES 12 H 177 ALA ALA ASN ILE ARG ALA VAL ARG PRO PRO GLU PRO TYR

SEQRES 13 H 177 LYS GLY LYS GLY ILE ARG TYR GLU GLY GLU LEU VAL ARG

SEQRES 14 H 177 LEU LYS GLU GLY LYS THR GLY LYS

SEQRES 1 I 128 MET THR ILE ASP GLU ILE ILE GLU ALA ILE GLU LYS LEU

SEQRES 2 I 128 THR VAL SER GLU LEU ALA GLU LEU VAL LYS LYS LEU GLU

SEQRES 3 I 128 ASP LYS PHE GLY VAL THR ALA ALA ALA PRO VAL ALA VAL

SEQRES 4 I 128 ALA ALA ALA PRO VAL ALA GLY ALA ALA ALA GLY ALA ALA

SEQRES 5 I 128 GLN GLU GLU LYS THR GLU PHE ASP VAL VAL LEU LYS SER

SEQRES 6 I 128 PHE GLY GLN ASN LYS ILE GLN VAL ILE LYS VAL VAL ARG

SEQRES 7 I 128 GLU ILE THR GLY LEU GLY LEU LYS GLU ALA LYS ASP LEU

SEQRES 8 I 128 VAL GLU LYS ALA GLY SER PRO ASP ALA VAL ILE LYS SER

SEQRES 9 I 128 GLY VAL SER LYS GLU GLU ALA GLU GLU ILE LYS LYS LYS

SEQRES 10 I 128 LEU GLU GLU ALA GLY ALA GLU VAL GLU LEU LYS

SEQRES 1 3 128 MET THR ILE ASP GLU ILE ILE GLU ALA ILE GLU LYS LEU

SEQRES 2 3 128 THR VAL SER GLU LEU ALA GLU LEU VAL LYS LYS LEU GLU

SEQRES 3 3 128 ASP LYS PHE GLY VAL THR ALA ALA ALA PRO VAL ALA VAL

SEQRES 4 3 128 ALA ALA ALA PRO VAL ALA GLY ALA ALA ALA GLY ALA ALA

SEQRES 5 3 128 GLN GLU GLU LYS THR GLU PHE ASP VAL VAL LEU LYS SER

SEQRES 6 3 128 PHE GLY GLN ASN LYS ILE GLN VAL ILE LYS VAL VAL ARG

SEQRES 7 3 128 GLU ILE THR GLY LEU GLY LEU LYS GLU ALA LYS ASP LEU

SEQRES 8 3 128 VAL GLU LYS ALA GLY SER PRO ASP ALA VAL ILE LYS SER

SEQRES 9 128 GLY VAL SER LYS GLU GLU ALA GLU GLU ILE LYS LYS LYS

SEQRES 10 3 128 LEU GLU GLU ALA GLY ALA GLU VAL GLU LEU LYS

SEQRES 1 K 149 MET LYS VAL ILE PHE LEU LYS ASP VAL LYS GLY LYS GLY

SEQRES 2 K 149 LYS LYS GLY GLU ILE LYS ASN VAL ALA ASP GLY TYR ALA

SEQRES 3 K 149 ASN ASN PHE LEU PHE LYS GLN GLY LEU ALA ILE GLU ALA

SEQRES 4 K 149 THR PRO ALA ASN LEU LYS ALA LEU GLU ALA GLN LYS GLN

SEQRES 5 K 149 LYS GLU GLN ARG GLN ALA ALA GLU GLU LEU ALA ASN ALA

SEQRES 6 K 149 LYS LYS LEU LYS GLU GLN LEU GLU LYS LEU THR VAL THR

SEQRES 7 K 149 ILE PRO ALA LYS ALA GLY GLU GLY GLY ARG LEU PHE GLY

SEQRES 8 K 149 SER ILE THR SER LYS GLN ILE ALA GLU SER LEU GLN ALA

SEQRES 9 K 149 GLN HIS GLY LEU LYS LEU ASP LYS ARG LYS ILE GLU LEU

SEQRES 10 K 149 ALA ASP ALA ILE ARG ALA LEU GLY TYR THR ASN VAL PRO

SEQRES 11 K 149 VAL LYS LEU HIS PRO GLU VAL THR ALA THR LEU LYS VAL

SEQRES 12 K 149 HIS VAL THR GLU GLN LYS

SEQRES 1 L 141 MET ALA LYS LYS VAL ALA ALA GLN ILE LYS LEU GLN LEU

SEQRES 2 L 141 PRO ALA GLY LYS ALA THR PRO ALA PRO PRO VAL GLY PRO

SEQRES 3 L 141 ALA LEU GLY GLN HIS GLY VAL ASN ILE MET GLU PHE CYS

SEQRES 4 L 141 LYS ARG PHE ASN ALA GLU THR ALA ASP LYS ALA GLY MET

SEQRES 5 L 141 ILE LEU PRO VAL VAL ILE THR VAL TYR GLU ASP LYS SER

SEQRES 6 L 141 PHE THR PHE ILE ILE LYS THR PRO PRO ALA SER PHE LEU

SEQRES 7 L 141 LEU LYS LYS ALA ALA GLY ILE GLU LYS GLY SER SER GLU

SEQRES 8 L 141 PRO LYS ARG LYS ILE VAL GLY LYS VAL THR ARG LYS GLN

SEQRES . 9. L 141 ILE -GLU -GLU ILE ALA LYS THR LYS MET PRO ASP- LEU ASN

SEQRES 10 L 141 ALA ASN SER LEU GLU ALA ALA MET LYS ILE ILE GLU GLY

Appendix 1 — 137 of 372 SEQRES 11 L 141 THR ALA LYS SER MET GLY ILE GLU VAL VAL ASP

SEQRES 1 M 145 MET SER VAL ALA GLU PHE ASP ALA ASP VAL ILE VAL ASP

SEQRES 2 M 145 ALA ARG ASP CYS ILE MET GLY ARG VAL ALA SER GLN VAL

SEQRES 3 M 145 ALA GLU GLN ALA LEU ASP GLY GLU THR VAL ALA VAL VAL

SEQRES 4 M 145 ASN ALA GLU ARG ALA VAL ILE THR GLY ARG GLU GLU GLN

SEQRES 5 M 145 ILE VAL GLU LYS TYR GLU LYS ARG VAL ASP ILE GLY ASN

SEQRES 6 M 145 ASP ASN GLY TYR PHE TYR PRO LYS ARG PRO ASP GLY ILE

SEQRES 7 M 145 PHE LYS ARG THR ILE ARG GLY MET LEU PRO HIS LYS LYS

SEQRES 8 M 145 GLN ARG GLY ARG GLU ALA PHE GLU SER VAL ARG VAL TYR

SEQRES 9 M 145 LEU GLY ASN PRO TYR ASP GLU ASP GLY GLU VAL LEU ASP

SEQRES 10 M 145 GLY THR SER LEU ASP ARG LEU SER ASN ILE LYS PHE VAL

SEQRES 11 M 145 THR LEU GLY GLU ILE SER GLU THR LEU GLY ALA ASN LYS

SEQRES 12 M 145 THR TRP

SEQRES 1 N 122 MET ILE GLN GLN GLU SER ARG LEU LYS VAL ALA ASP ASN

SEQRES 2 N 122 SER GLY ALA ARG GLU VAL LEU VAL ILE LYS VAL LEU GLY

SEQRES 3 N 122 GLY SER GLY ARG ARG TYR ALA ASN ILE GLY ASP VAL VAL

SEQRES 4 N 122 VAL ALA THR VAL LYS ASP ALA THR PRO GLY GLY VAL VAL

SEQRES 5 N 122 LYS LYS GLY GLN VAL VAL LYS ALA VAL VAL VAL ARG THR

SEQRES 6 N 122 LYS ARG GLY VAL ARG ARG PRO ASP GLY SER TYR ILE ARG

SEQRES 7 N 122 PHE ASP GLU ASN ALA CYS VAL ILE ILE ARG ASP ASP LYS

SEQRES 8 N 122 SER PRO ARG GLY THR ARG ILE PHE GLY PRO VAL ALA ARG

SEQRES 9 N 122 GLU LEU ARG ASP LYS ASP PHE MET LYS ILE ILE SER LEU

SEQRES 10 N 122 ALA PRO GLU VAL ILE

SEQRES 1 0 164 THR SER LYS LYS LYS ARG GLN ARG GLY SER ARG THR HIS

SEQRES 2 0 164 GLY GLY GLY SER HIS LYS ASN ARG ARG GLY ALA GLY HIS

SEQRES 3 0 164 ARG GLY GLY ARG GLY ASP ALA GLY ARG ASP LYS HIS GLU

SEQRES 4 0 164 PHE HIS ASN HIS GLU PRO LEU GLY LYS SER GLY PHE LYS

SEQRES 5 0 164 ARG PRO GLN LYS VAL GLN GLU GLU ALA ALA THR ILE ASP

SEQRES 6 0 164 VAL ARG GLU ILE ASP GLU ASN VAL THR LEU LEU ALA ALA

SEQRES 7 0 164 ASP ASP VAL ALA GLU VAL GLU ASP GLY GLY PHE ARG VAL

SEQRES 8 0 164 ASP VAL ARG ASP VAL VAL GLU GLU ALA ASP ASP ALA ASP

SEQRES 9 0 164 TYR VAL LYS VAL LEU GLY ALA GLY GLN VAL ARG HIS GLU

SEQRES 10 0 164 LEU THR LEU ILE ALA ASP ASP PHE SER GLU GLY ALA ARG

SEQRES 11 0 164 GLU LYS VAL GLU GLY ALA GLY GLY SER VAL GLU LEU THR

SEQRES 12 0 164 ASP LEU GLY GLU GLU ARG GLN ALA GLU ALA GLU GLU THR

SEQRES 13 0 164 GLU ASP ALA ASP ALA ASP GLU GLU

SEQRES 1 P 138 SER ILE LYS PRO THR ARG ARG GLU TYR ILE SER GLY ILE

SEQRES 2 P 138 PRO GLY LYS GLY ILE ALA GLN PHE LYS MET GLY ASN ASN

SEQRES 3 P 138 THR TYR PRO ALA GLN VAL GLU ASN VAL VAL GLU LYS PRO

SEQRES 4 P 138 VAL GLN ILE ARG HIS ASN ALA LEU GLU ALA ALA ARG ASN

SEQRES 5 P 138 ALA ALA ASN ARG PHE VAL GLN ASN SER GLY LYS PHE ARG

SEQRES 6 P 138 ILE ARG LYS PHE PRO PHE HIS VAL ILE ARG GLU GLN ASP

SEQRES 7 P 138 GLY ASP GLY MET ARG ALA PRO PHE GLY LYS SER VAL GLY

SEQRES 8 P 138 THR ALA ALA ARG SER HIS GLY ALA ASN HIS ASP PHE ILE

SEQRES 9 P 138 ALA TRP VAL ASN PRO ASP PRO ALA VAL GLU PHE ALA TRP

SEQRES 10 P 138 ARG ARG ALA TYR MET LYS VAL THR PRO THR VAL ASN ILE

SEQRES 11 P 138 ASP SER SER PRO ALA GLY ASN ALA

SEQRES 1 Q 186 ALA THR GLY PRO ARG TYR LYS VAL PRO MET ARG ARG ARG

SEQRES 2 Q 186 ARG GLU ALA ARG THR ASP TYR HIS GLN ARG LEU ARG LEU

SEQRES 3 Q 186 LEU LYS SER GLY LYS PRO ARG LEU VAL ALA ARG LYS SER

SEQRES 4 Q 186 ASN LYS HIS VAL ARG ALA GLN LEU VAL THR LEU GLY PRO

SEQRES 5 Q 186 ASN GLY ASP ASP THR LEU ALA SER ALA HIS SER SER ASP

SEQRES 6 Q 186 LEU ALA GLU TYR GLY TRP GLU ALA PRO THR GLY ASN MET

SEQRES 7 Q 186 PRO SER ALA TYR LEU THR GLY LEU LEU ALA GLY LEU ARG

SEQRES 8 Q 186 ALA GLN GLU ALA GLY VAL GLU GLU ALA VAL LEU ASP ILE

SEQRES 9 Q 186 GLY LEU ASN SER PRO THR PRO GLY SER LYS VAL PHE ALA

SEQRES 10 Q 186 ILE GLN GLU GLY ALA ILE ASP ALA GLY LEU ASP ILE PRO

SEQRES 11 Q 186 HIS ASN ASP ASP VAL LEU ALA ASP TRP GLN ARG THR ARG

SEQRES 12 Q 186 GLY ALA HIS ILE ALA GLU TYR ASP GLU GLN LEU GLU GLU

SEQRES 13 Q 186 PRO LEU TYR SER GLY ASP PHE ASP ALA ALA ASP LEU PRO

SEQRES 14 Q 186 GLU HIS PHE ASP GLU LEU ARG GLU THR LEU LEU ASP GLY

SEQRES 15 Q 186 ASP ILE GLU LEU

SEQRES 1 R 66 PRO ARG THR ARG GLU CYS ASP TYR CYS GLY THR ASP ILE

SEQRES 2 R 66 GLU PRO GLY THR GLY THR MET PHE VAL HIS LYS ASP GLY

SEQRES 3 R 66 ALA THR THR HIS PHE CYS SER SER LYS CYS GLU ASN ASN

SEQRES 4 R 66 ALA ASP LEU GLY ARG GLU ALA ARG ASN LEU GLU TRP THR

SEQRES 5 R 66 ASP THR ALA ARG GLY GLU ALA GLY GLU ALA GLU ASP GLU

SEQRES 6 R 66 ALA

SEQRES 1 S 113 MET GLU ALA LYS ALA ILE ALA ARG TYR VAL ARG ILE SER

SEQRES 2 S 113 PRO ARG LYS VAL ARG LEU VAL VAL ASP LEU ILE ARG GLY

SEQRES 3 S 113 LYS SER LEU GLU GLU ALA ARG ASN ILE LEU ARG TYR THR

SEQRES 4 S 113 ASN LYS ARG GLY ALA TYR PHE VAL ALA LYS VAL LEU GLU

SEQRES 5 S 113 SER ALA ALA ALA ASN ALA VAL ASN ASN HIS ASP MET LEU

SEQRES 6 S 113 GLU ASP ARG LEU TYR VAL LYS ALA ALA TYR VAL ASP GLU

SEQRES 7 S 113 GLY PRO ALA LEU LYS ARG VAL LEU PRO ARG ALA ARG GLY

SEQRES 8 S 113 ARG ALA ASP ILE ILE LYS LYS ARG THR SER HIS ILE THR

SEQRES 9 S 113 VAL ILE LEU GLY GLU LYS HIS GLY LYS

SEQRES 1 T 84 SER TRP ASP VAL ILE LYS HIS PRO HIS VAL THR GLU LYS

SEQRES 2 T 84 ALA MET ASN ASP MET ASP PHE GLN ASN LYS LEU GLN PHE

SEQRES 3 T 84 ALA VAL ASP ASP ARG ALA SER LYS GLY GLU VAL ALA ASP

SEQRES 4 T 84 ALA VAL GLU GLU GLN TYR ASP VAL THR VAL GLU GLN VAL

SEQRES 5 T 84 ASN THR GLN ASN THR MET ASP GLY GLU LYS LYS ALA VAL

SEQRES 6 T 84 VAL ARG LEU SER GLU ASP ASP ASP ALA GLN GLU VAL ALA

SEQRES 7 T 84 SER ARG ILE GLY VAL PHE

SEQRES 1 u 119 SER LYS GLN PRO ASP LYS GLN ARG LYS SER GLN ARG ARG

SEQRES 2 u 119 ALA PRO LEU HIS GLU ARG HIS LYS GLN VAL ARG ALA THR

SEQRES 3 u -119 LEU SER ALA ASP LEU ARG GLU GLU TYR GLY GLN ARG ASN

Appendix 1 — 138 of 372 o in o in o in o in o in o in o in

CN N ro ro in in SO o t~~ r- oo 00

ATOM 55 56 75.852 170.205 350.308 1.00 00 P ATOM 56 57 73.851 169.276 355.792 1.00 00 P ATOM 57 58 74.282 170.772 361.313 1.00 0.00 P ATOM 58 59 78.247 173.426 365.927 1.00 0.00 P ATOM 59 60 81.504 177.302 367.876 1.00 0.00 P ATOM 60 61 83.957 182.469 371.215 1.00 0.00 P ATOM 61 62 78.264 181.779 372.533 1.00 0.00 P ATOM 62 63 75.012 183.934 369.385 1.00 0.00 P ATOM 63 64 72.858 182.755 365.007 1.00 0.00 P ATOM 64 65 72.323 181.581 359.669 1.00 0.00 P ATOM 65 66 74.095 181.302 354.351 00 0.00 P ATOM 66 67 79.491 180.385 352.250 00 0.00 P ATOM 67 68 85.634 179.588 350.726 00 00 P ATOM 68 69 89.976 177.288 353.797 00 00 P ATOM 69 70 91.206 172.573 357.963 00 0.00 P ATOM 70 71 90.154 169.242 363.579 00 0.00 P ATOM 71 72 90.270 167.777 368.875 00 0.00 P ATOM 72 73 89.994 174.457 367.794 00 0.00 P ATOM 73 74 87.332 178.314 363.979 00 0.00 P ATOM 74 75 90.929183.749 362.089 00 0.00 P ATOM 75 76 95.502 180.668 365.350 1.00 0.00 P ATOM 76 77 100.217 179.151 367.253 1.00 0.00 P ATOM 77 78 106.029 178.831 366.600 1.00 0.00 P ATOM 78 79 110.789 180.449 364.209 1.00 0.00 P ATOM 79 80 113.418 184.102 360.644 1.00 0.00 P ATOM 80 81 113.201188.933 357.113 1.00 0.00 P ATOM 81 82 110.253 193.870 355.540 1.00 0.00 P ATOM 82 83 106.749 197.973 357.038 1.00 0.00 P ATOM 83 84 104.101201.199 361.951 1.00 0.00 P ATOM 84 85 97.737 202.096 365.029 1.00 0.00 P ATOM 85 86 93.703 197.770 361.651 1.00 0.00 P ATOM 86 87 91.101 192.819 361.608 1.00 0.00 P ATOM 87 88 88.559 188.090 362.975 1.00 0.00 P ATOM 89 87.848 191.064 358.416 1.00 0.00 P ATOM 89 U A 90 83.878 192.699 355.526 1.00 0.00 P ATOM 90 A A 91 82.259 197.791 360.174 1.00 0.00 P ATOM 91 92 80.616 199.752 365.415 1.00 0.00 P ATOM 92 93 78.133 199.858 369.985 1.00 0.00 P ATOM 93 94 79.016 198.246 375.385 0.00 P ATOM 94 95 82.833 195.185 378.969 0.00 P ATOM 95 96 88.416 190.997 378.995 0.00 P ATOM 96 97 94.198 190.013 376.023 0.00 P ATOM 97 98 100.900 190.283 373.822 0.00 P ATOM 98 99 102.880 195.061 369.933 1.00 0.00 P ATOM 99 101 109.311195.511 370.315 1.00 0.00 P ATOM 100 102 109.131190.382 364.197 1.00 0.00 P ATOM 101 103 103.326 190.702 365.178 1.00 0.00 P ATOM 102 104 99.086 186.962 363.684 1.00 0.00 P ATOM 103 105 95.068 187.578 360.130 1.00 0.00 P ATOM 104 106 96.254 187.490 354.539 1.00 0.00 P ATOM 105 107 99.548 184.745 350.537 1.00 0.00 P ATOM 106 108 102.703 180.862 348.573 1.00 0.00 P ATOM 107 109 105.202 175.568 349.369 1.00 0.00 P ATOM 108 110 105.015 170.705 353.026 1.00 0.00 P ATOM 109 111 102.602 167.520 357.843 1.00 0.00 P ATOM 110 112 98.973 165.481 361.314 1.00 0.00 P ATOM 111 113 93.517 164.510 362.325 1.00 0.00 P ATOM 112 114 88.861 163.760 358.976 1.00 0.00 P ATOM 113 115 85.134 159.956 359.748 0.00 P ATOM 114 116 81.528 157.335 356.088 0.00 P ATOM 115 117 79.552 156.313 350.386 0.00 P ATOM 116 A 118 84.355 155.454 347.153 0.00 P ATOM 117 A 119 83.440 151.193 349.943 0.00 P ATOM 118 U A 120 87.314 151.459 351.183 0.00 P ATOM 119 G A 121 90.426 149.045 353.684 0.00 P ATOM 120 122 86.223 144.266 352.594 1.00 0.00 P ATOM 121 123 80.046 143.509 353.907 1.00 0.00 P ATOM 122 124 75.815 146.546 353.188 1.00 0.00 P ATOM 123 125 76.356 151.129 351.146 1.00 0.00 P ATOM 124 126 76.691155.273 353.474 1.00 0.00 P ATOM 125 127 75.678 157.654 356.871 1.00 0.00 P ATOM 126 128 74.859 157.052 362.694 1.00 0.00 P ATOM 127 129 76.679 153.276 365.586 1.00 00 P ATOM 128 130 78.637 147.317 367.038 1.00 00 P ATOM 129 131 82.248 143.680 367.623 1.00 0.00 P ATOM 130 132 86.444 139.951 368.308 1.00 0.00 P ATOM 131 133 92.260 139.212 370.304 1.00 0.00 P ATOM 132 134 97.256 141.670 372.833 1.00 0.00 P ATOM 133 135 100.201145.174 375.394 1.00 0.00 P ATOM 134 A 136 100.128 150.121 378.141 1.00 0.00 P ATOM 135 A 137 97.341153.932 381.047 1.00 0.00 P ATOM 136 137A 93.230 156.631 384.357 1.00 0.00 P ATOM 137 138 88.074 154.271 387.416 1.00 0.00 P ATOM 138 139 86.529 150.146 389.235 1.00 0.00 P ATOM 139 140 87.059 144.699 385.753 1.00 0.00 P • ATOM 140 141 86.-155- 142.211 -380.453 1.00 .00 P ATOM 141 141A 81.145 143.367 377.118 1.00 0.00 P

Appendix 1 — 140 of372

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O

O i o in o in o m o in o in O ιn o in

CN N cn CO "fr ^r in n D O r- r- 00 oo

ATOM 229 P G A 240 96.603 176.792 295.618 1.00 0.00 P

ATOM 230 P A A 241 96.584 172.440 291.483 1.00 0.00 P

ATOM 231 P G A 242 91.215 174.982 293.753 1.00 0.00 P

ATOM 232 P u A 243 88.661 170.235 291.251 1.00 0.00 P

ATOM 233 P A A 244 91.303 167.321 287.228 1.00 0.00 P

ATOM 234 P G A 245 93.424 162.858 291.017 1.00 0.00 P

ATOM 235 P c A 246 86.609 161.211 291.825 1.00 0.00 P

ATOM 236 P G A 247 82.841 155.805 292.403 1.00 0.00 P

ATOM 237 P G A 248 76.895 155.337 292.152 1.00 0.00 P

ATOM 238 P c A 249 73.330 156.563 287.839 1.00 0.00 P

ATOM 239 P G A 250 76.042 162.403 286.485 1.00 0.00 P

ATOM 240 P A A 251 74.547 166.561 291.048 1.00 0.00 P

ATOM 241 P G A 252 75.000 169.527 296.247 1.00 0.00 P

ATOM 242 P C A 253 80.184 168.119 300.566 1.00 0.00 P

ATOM 243 P G A 254 84.887 165.661 302.644 1.00 0.00 P

ATOM 244 P A A 255 90.676 166.461 301.652 1.00 0.00 P

ATOM 245 P A A 256 97.037 165.742 301.695 1.00 0.00 P

ATOM 246 P A A 257 102.058 163.692 300.244 1.00 0.00 P

ATOM 247 P G A 258 107.337 164.665 298.840 1.00 0.00 P

ATOM 248 P G A 259 110.598 169.563 296.230 1.00 0.00 P

ATOM 249 P G A 260 111.686 175.921 297.970 1.00 0.00 P

ATOM 250 P G A 261 111.604 177.705 303.572 1.00 0.00 P

ATOM 251 P A A 262 112.293 177.994 309.391 1.00 0.00 P

ATOM 252 P C A 263 112.516 176.558 314.694 1.00 0.00 P

ATOM 253 P C A 264 115.154 172.448 317.117 1.00 0.00 P

ATOM 254 P A A 265 118.166 167.533 317.545 1.00 0.00 P

ATOM 255 P G A 266 118.733 162.287 313.432 1.00 0.00 P

ATOM 256 P C A 267 122.107 156.952 316.667 1.00 0.00 P

ATOM 257 P C A 268 120.306 152.206 321.291 1.00 0.00 P

ATOM 258 P U A 269 118.302 147.904 324.113 1.00 0.00 P

ATOM 259 P A A 270 118.212 142.384 324.172 1.00 0.00 P

ATOM 260 P A A 270A 114.475 138.441 321.492 1.00 0.00 P

ATOM 261 P A A 270B 116.381 133.884 318.309 1.00 0.00 P

ATOM 262 P C A 270C 120.767 130.072 315.634 1.00 0.00 P

ATOM 263 P C A 270D 126.669 128.399 317.072 1.00 0.00 P

ATOM 264 P G A 270E 130.592 127.658 321.848 1.00 0.00 P

ATOM 265 P U A 270F 131.014 127.442 327.489 1.00 0.00 P

ATOM 266 P C A 270G 129.011 125.930 333.365 1.00 0.00 P

ATOM 267 P C A 270H 123.952 125.147 337.082 1.00 0.00 P

ATOM 268 P G A 2701 118.757 123.482 338.017 1.00 0.00 P

ATOM 269 P G A 2703 116.009 119.852 337.543 1.00 0.00 P

ATOM 270 P C A 270K 112.877 116.907 332.874 1.00 0.00 P

ATOM 271 P U A 270L 114.180 111.676 330.796 1.00 0.00 P

ATOM 272 P U A 270M 120.325 111.577 330.603 1.00 0.00 P

ATOM 273 P G A 270N 124.160 111.638 325.174 1.00 0.00 P

ATOM 274 P U A 2700 121.739 115.071 319.956 1.00 0.00 P

ATOM 275 P C A 270P 118.355 119.485 318.235 1.00 0.00 P

ATOM 276 P C A 270Q 115.289 122.662 320.399 1.00 0.00 P

ATOM 277 P G A 270R 112.629 126.879 323.289 1.00 0.00 P

ATOM 278 P G A 270S 112.163 131.320 326.656 1.00 0.00 P

ATOM 279 P G A 270T 114.390 135.639 330.066 1.00 0.00 P

ATOM 280 P C A 270U 119.552 138.541 332.196 1.00 0.00 P

ATOM 281 P G A 270V 123.862 141.514 330.747 1.00 0.00 P

ATOM 282 P G A 270 128.062 142.992 326.576 1.00 0.00 P

ATOM 283 P G A 270X 129.463 142.709 320.939 1.00 0.00 P

ATOM 284 P G A 270Y 126.796 142.468 315.245 1.00 0.00 P

ATOM 285 P U A 2702: 122.868 145.846 314.753 1.00 0.00 P

ATOM 286 P c A 271A 120.880 149.696 312.393 1.00 0.00 P

ATOM 287 P G A 271B 122.330 150.379 307.922 1.00 0.00 P

ATOM 288 P U A 271C 122.457 147.562 304.880 1.00 0.00 P

ATOM 289 P G A 271 126.161 144.285 303.637 1.00 0.00 P

ATOM 290 P G A 272 127.382 144.618 308.430 1.00 0.00 P

ATOM 291 P G A 273 129.021 141.501 313.464 1.00 0.00 P

ATOM 292 P G A 273A 131.289 137.684 315.260 1.00 0.00 P

ATOM 293 P C A 273B 134.172 132.851 316.383 1.00 0.00 P

ATOM 294 P C A 273C 139.370 131.204 314.129 1.00 0.00 P

ATOM 295 P C A 273D 143.783 132.485 312.163 1.00 0.00 P

ATOM 296 P u A 273E 147.595 136.532 308.936 1.00 0.00 P

ATOM 297 P c A 273F 148.985 143.798 308.597 1.00 0.00 P

ATOM 298 P G A 274 147.809 149.584 311.628 1.00 0.00 P

ATOM 299 P G A 275 145.243 152.651 316.316 1.00 0.00 P

ATOM 300 P A A 276 144.347 155.973 322.009 1.00 0.00 P

ATOM 301 P C A 277 139.478 160.698 320.577 1.00 0.00 P

ATOM 302 P A A 278 133.233 163.947 321.512 1.00 0.00 P

ATOM 303 P C A 279 126.809 162.339 323.683 1.00 0.00 P

ATOM 304 P C A 280 121.108 164.326 324.560 1.00 0.00 P

ATOM 305 P G A 281 115.721 163.771 323.492 1.00 0.00 P

ATOM 306 P A A 282 113.567 162.897 327.975 1.00 0.00 P

ATOM 307 P A A 283 114.962 161.481 333.006 1.00 0.00 P

ATOM 308 P U A 284 119.275 162.490 338.335 1.00 0.00 P

ATOM 309 P C A 285 123.637 165.384 340.933 1.00 0.00 P

ATOM 310 P C A 286 126.405 171.350 342.377 1.00 0.00 P

ATOM 311 P C A 287 125.255 176.919 342.233 1.00 0.00 P

ATOM 312 P c A 288 121.772 182.216 340.817 1.00 0.00 P

ATOM 313 P A A 289 116.460 183.893 336.648 1.00 0.00 P ATOM .314 P . -G A.230 . . 110.526 184.818335.833 1.00 0.00 P

ATOM 315 P C A 291 105.430 184.250 338.698 1.00 0.00 P

Appendix 1 — 142 of 372 ATOM 316 P c A 292 102.731184.527 343.676 1.00 0.00 P

ATOM 317 P u A 293 102.738 187.345 347.938 1.00 0.00 P

ATOM 318 P A A 294 105.068 191.689 348.486 1.00 0.00 P

ATOM 319 P G A 295 106.711 195.460 348.696 1.00 0.00 P

ATOM 320 P c A 296 109.476 200.864 348.775 1.00 0.00 P

ATOM 321 P c A 297 111.770 205.890 348.286 1.00 0.00 P

ATOM 322 P G A 298 112.144 206.762 342.558 1.00 0.00 P

ATOM 323 P A A 299 110.108 211.580 341.350 1.00 0.00 P

ATOM 324 P A A 300 109.676 217.195 341.652 1.00 0.00 P

ATOM 325 P G A 301 106.307 221.165 344.494 1.00 0.00 P

ATOM 326 P c A 302 102.718 225.935 347.919 1.00 0.00 P

ATOM 327 P u A 303 98.140 229.829 350.328 1.00 0.00 P

ATOM 328 P G A 304 94.298 234.130 350.149 1.00 0.00 P

ATOM 329 P u A 305 89.274 236.554 348.553 1.00 0.00 P

ATOM 330 P u A 306 84.060 235.744 346.493 1.00 0.00 P

ATOM 331 P G A 307 79.657 232.372 345.890 1.00 0.00 P

ATOM 332 P G A 308 77.652 227.650 348.027 1.00 0.00 P

ATOM 333 P G A 309 82.714 225.485 349.839 1.00 0.00 P

ATOM 334 P A A 310 87.722 223.119 348.467 1.00 0.00 P

ATOM 335 P A A 311 92.306 221.502 343.188 1.00 0.00 P

ATOM 336 P G A 312 91.286 223.386 337.447 1.00 0.00 P

ATOM 337 P C A 313 90.406 227.604 333.941 1.00 0.00 P

ATOM 338 P A A 314 92.067 232.757 332.886 1.00 0.00 P

ATOM 339 P G A 315 96.691 236.115 334.526 1.00 0.00 P

ATOM 340 P C A 316 101.969 236.158 336.694 1.00 0.00 P

ATOM 341 P G A 317 106.855 233.672 338.162 1.00 0.00 P

ATOM 342 P C A 318 110.185 227.918 338.300 1.00 0.00 P

ATOM 343 P C A 319 112.242 222.439 337.481 1.00 0.00 P

ATOM 344 P A A 320 113.615 217.143 335.586 1.00 0.00 P

ATOM 345 P G A 321 114.113 213.971 331.747 1.00 0.00 P

ATOM 346 P A A 322 109.901 211.201 328.755 1.00 0.00 P

ATOM 347 P G A 323 103.642 210.428 331.153 1.00 0.00 P

ATOM 348 P A A 324 101.355 210.701 326.776 1.00 0.00 P

ATOM 349 P G A 325 96.582 206.769 329.598 1.00 0.00 P

ATOM 350 P G A 326 91.751 204.654 332.823 1.00 0.00 P

ATOM 351 P G A 327 88.278 204.444 337.589 1.00 0.00 P

ATOM 352 P U A 328 86.793 206.530 342.936 1.00 0.00 P

ATOM 353 P G A 329 85.781 211.797 345.380 1.00 0.00 P

ATOM 354 P A A 330 79.350 212.656 342.759 1.00 0.00 P

ATOM 355 P A A 331 82.276 216.672 337.916 1.00 0.00 P

ATOM 356 P A A 332 86.640 216.723 335.301 1.00 0.00 P

ATOM 357 P G A 333 90.817 216.739 337.914 1.00 0.00 P

ATOM 358 P C A 334 96.945 214.331 338.314 1.00 0.00 P

ATOM 359 P C A 335 97.750 218.216 343.252 1.00 0.00 P

ATOM 360 P C A 336 98.028 214.136 347.096 1.00 0.00 P

ATOM 361 P c A 337 99.787 208.076 348.780 1.00 0.00 P

ATOM 362 P G A 338 101.423 202.530 346.800 1.00 0.00 P

ATOM 363 P U A 339 102.783 201.816 342.739 1.00 0.00 P

ATOM 364 P A A 340 102.302 201.423 336.770 1.00 0.00 P

ATOM 365 P G A 341 105.043 201.472 332.841 1.00 0.00 P

ATOM 366 P G A 342 110.247 201.587 330.676 1.00 0.00 P

ATOM 367 P C A 343 115.746 200.410 332.389 1.00 0.00 P

ATOM 368 P G A 344 117.732 197.511 337.039 1.00 0.00 P

ATOM 369 P A A 345 118.497 193.640 340.928 1.00 0.00 P

ATOM 370 P A A 346 118.206 190.341 344.208 1.00 0.00 P

ATOM 371 P A A 347 119.174 186.495 346.727 1.00 0.00 P

ATOM 372 P G A 348 118.711 180.932 349.854 1.00 0.00 P

ATOM 373 P G A 349 115.924 175.873 351.020 1.00 0.00 P

ATOM 374 P U A 350 113.245 172.603 348.857 1.00 0.00 P

ATOM 375 P G A 351 110.940 169.818 343.212 1.00 0.00 P

ATOM 376 P G A 352 109.348 170.264 337.458 1.00 0.00 P

ATOM 377 P G A 353 111.154 173.332 332.097 1.00 0.00 P

ATOM 378 P G A 354 114.475 176.906 327.555 1.00 0.00 P

ATOM 379 P G A 355 119.809 177.382 326.057 1.00 0.00 P

ATOM 380 P G A 356 125.345 176.267 326.293 1.00 0.00 P

ATOM 381 P A A 357 129.244 171.477 330.372 1.00 0.00 P

ATOM 382 P U A 358 131.528 165.497 331.127 1.00 0.00 P

ATOM 383 P A A 359 130.339 159.745 332.720 1.00 0.00 P

ATOM 384 P G A 360 126.236 155.783 330.323 1.00 0.00 P

ATOM 385 P G A 361 127.911 154.532 325.947 1.00 0.00 P

ATOM 386 P U A 362 130.699 154.353 321.591 1.00 0.00 P

ATOM 387 P G A 363 132.064 153.680 316.857 1.00 0.00 P

ATOM 388 P A A 363A 134.682 151.399 313.143 1.00 0.00 P

ATOM 389 P G A 363B 136.190 150.178 307.895 1.00 0.00 P

ATOM 390 P G A 363C 136.270 146.480 303.985 1.00 0.00 P

ATOM 391 P G A 363D 136.680 142.763 299.673 1.00 0.00 P

ATOM 392 P U A 363E 135.886 135.279 298.668 1.00 0.00 P

ATOM 393 P A A 363F 133.274 129.576 299.517 1.00 0.00 P

ATOM 394 P C A 364 126.507 127.852 300.892 1.00 0.00 P

ATOM 395 P C A 365 122.427 126.651 304.719 1.00 0.00 P

ATOM 396 P C A 366 118.595 129.384 307.970 1.00 0.00 P

ATOM 397 P G A 370 117.367 134.375 312.358 1.00 0.00 P

ATOM 398 P A A 371 110.541 137.319 312.346 1.00 0.00 P

ATOM 399 P G A 372 104.021 133.414 314.717 1.00 0.00 P

ATOM 400 P U A 373 99.182 132.375 310.467 1.00 0.00 P

ATOM 401 P A A 374 100.281 137.510 308.022 1.00 0.00 P

ATOM 402 P C A 375 101.557 139.852 303.523 1.00 0.00 P

Appendix 1 — 143 of372 ATOM 403 P c A 376 98.766 138.090 298.456 1.00 0.00 P

ATOM 404 P c A 377 94.510 135.602 295.567 1.00 0.00 P

ATOM 405 P c A 378 89.240 133.967 294.253 1.00 0.00 P

ATOM 406 P G A 379 84.265 135.025 297.616 1.00 0.00 P

ATOM 407 P U A 380 80.086 137.999 301.567 1.00 0.00 P

ATOM 408 P G A 381 80.922 143.091 304.088 1.00 0.00 P

ATOM 409 P G A 382 81.755 148.336 304.832 1.00 0.00 P

ATOM 410 P u A 383 84.123 151.763 307.187 1.00 0.00 P

ATOM 411 P u A 384 87.846 154.217 306.813 1.00 0.00 P

ATOM 412 P c A 385 89.462 158.351 303.384 1.00 0.00 P

ATOM 413 P G A 386 90.022 155.992 298.789 1.00 0.00 P

ATOM 414 P u A 387 92.788 152.243 296.174 1.00 0.00 P

ATOM 415 P G A 388 94.902 152.032 290.988 1.00 0.00 P

ATOM 416 P G A 389 92.077 148.121 292.382 1.00 0.00 P

ATOM 417 P A A 390 96.007 146.456 294.130 1.00 0.00 P

ATOM 418 P G A 391 98.136 148.189 299.878 1.00 0.00 P

ATOM 419 P c A 392 98.243 147.888 303.787 1.00 0.00 P

ATOM 420 P c A 393 96.999 146.294 307.796 1.00 0.00 P

ATOM 421 P A A 394 95.583 142.864 312.208 1.00 0.00 P

ATOM 422 P u A 395 92.882 138.738 313.462 1.00 0.00 P

ATOM 423 P G A 396 91.364 133.935 313.696 1.00 0.00 P

ATOM 424 P G A 397 90.113 128.405 311.949 1.00 0.00 P

ATOM 425 P G A 398 91.579 123.831 308.249 1.00 0.00 P

ATOM 426 P G A 399 95.499 122.115 304.059 1.00 0.00 P

ATOM 427 P G A 400 100.112 124.667 303.014 1.00 0.00 P

ATOM 428 P A A 401 104.004 127.313 303.028 1.00 0.00 P

ATOM 429 P A A 402 109.215 127.015 302.098 1.00 0.00 P

ATOM 430 P U A 403 114.341 130.345 303.977 1.00 0.00 P

ATOM 431 P C A 404 118.569 135.265 303.563 1.00 0.00 P

ATOM 432 P U A 405 121.344 136.843 298.241 1.00 0.00 P

ATOM 433 P G A 406 115.967 135.844 294.964 1.00 0.00 P

ATOM 434 P G A 407 110.816 136.944 297.357 1.00 0.00 P

ATOM 435 P G A 408 106.396 140.918 299.611 1.00 0.00 P

ATOM 436 P C A 409 103.815 142.867 296.502 1.00 0.00 P

ATOM 437 P G A 410 101.132 147.282 293.605 1.00 0.00 P

ATOM 438 P G A 411 99.953 150.230 289.428 1.00 0.00 P

ATOM 439 P A A 412 95.605 146.050 288.206 1.00 0.00 P

ATOM 440 P C A 413 100.014 140.189 286.292 1.00 0.00 P

ATOM 441 P C A 414 104.723 137.558 283.968 1.00 0.00 P

ATOM 442 P A A 415 110.690 139.562 283.054 1.00 0.00 P

ATOM 443 P C A 416 114.655 144.167 283.574 1.00 0.00 P

ATOM 444 P C A 417 117.401 149.229 287.252 1.00 0.00 P

ATOM 445 P G A 418 117.523 153.296 292.585 1.00 0.00 P

ATOM 446 P C A 419 118.431 154.521 298.402 1.00 0.00 P

ATOM 447 P C A 420 119.492 152.312 304.058 1.00 0.00 P

ATOM 448 P u A 421 119.270 147.492 309.781 1.00 0.00 P

ATOM 449 P A A 422 115.712 141.568 310.939 1.00 0.00 P

ATOM 450 P A A 423 109.359 140.165 310.849 1.00 0.00 P

ATOM 451 P G A 424 106.168 140.165 314.880 1.00 0.00 P

ATOM 452 P G A 425 105.905 145.559 318.351 1.00 0.00 P

ATOM 453 P C A 426 106.527 150.377 321.528 1.00 0.00 P

ATOM 454 P U A 427 107.422 155.560 324.052 1.00 0.00 P

ATOM 455 P A A 428 108.820 161.397 323.186 1.00 0.00 P

ATOM 456 P A A 429 108.365 167.087 324.733 1.00 0.00 P

ATOM 457 P G A 430 107.064 171.947 322.234 1.00 0.00 P

ATOM 458 P U A 431 103.691 174.346 318.691 1.00 0.00 P

ATOM 459 P A A 432 98.794 175.729 316.715 1.00 0.00 P

ATOM 460 P C A 433 92.577 174.365 317.974 1.00 0.00 P

ATOM 461 P U A 434 87.654 176.125 322.024 1.00 0.00 P

ATOM 462 P C A 435 87.229 177.211 329.177 1.00 0.00 P

ATOM 463 P C A 436 91.639 176.602 334.453 1.00 0.00 P

ATOM 464 P G A 438 94.843 181.287 337.064 1.00 0.00 P

ATOM 465 P G A 439 96.984 186.611 337.496 1.00 0.00 P

ATOM 466 P G A 440 97.571 191.450 334.934 1.00 0.00 P

ATOM 467 P U A 441 96.209 195.803 331.136 1.00 0.00 P

ATOM 468 P G A 442 92.531 197.558 324.786 1.00 0.00 P

ATOM 469 P A A 443 89.197 197.958 319.564 1.00 0.00 P

ATOM 470 P C A 444 85.008 195.514 321.620 1.00 0.00 P

ATOM 471 P C A 445 80.007 197.210 323.743 1.00 0.00 P

ATOM 472 P G A 446 76.792 198.842 327.089 1.00 0.00 P

ATOM 473 P A A 447 73.622 199.879 332.929 1.00 0.00 P

ATOM 474 P U A 448 68.427 195.935 333.969 1.00 0.00 P

ATOM 475 P A A 449 69.293 191.334 329.069 1.00 0.00 P

ATOM 476 P G A 450 73.893 190.755 326.259 1.00 0.00 P

ATOM 477 P C A 451 78.029 187.537 327.520 1.00 0.00 P

ATOM 478 P G A 452 73.873 183.411 329.675 1.00 0.00 P

ATOM 479 P C A 453 72.381186.412 334.164 1.00 0.00 P

ATOM 480 P A A 454 74.430 189.045 338.438 1.00 0.00 P

ATOM 481 P C A 455 77.618 190.008 344.317 1.00 0.00 P

ATOM 482 P C A 456 73.176 188.616 349.262 1.00 0.00 P

ATOM 483 P A A 457 74.440 183.923 346.551 1.00 0.00 P

ATOM 484 P G A 458 76.360 179.556 342.907 1.00 0.00 P

ATOM 485 P U A 459 70.809 175.758 343.848 1.00 0.00 P

ATOM 486 P A A 460 67.142 177.178 347.982 1.00 0.00 P

ATOM 487 P C A 461 61.875 177.571 347.007 1.00 0.00 P

ATOM .488 P .. c A 462 .58.013 174.877 .3.43.522. -1.00 0.00 P.

ATOM 489 P G A 463 55.343 170.984 341.322 1.00 0.00 P

Appendix 1 — 144 of 372 ATOM 490 P u A 464 55.279 165.594 340.272 1.00 0.00 P

ATOM 491 P G A 465 60.826 164.832 341.974 1.00 0.00 P

ATOM 492 P A A 466 66.273 164.191 339.343 1.00 0.00 P

ATOM 493 P G A 467 70.095 165.193 335.398 1.00 0.00 P

ATOM 494 P G A 468 68.720 170.910 332.204 1.00 0.00 P

ATOM 495 P G A 469 66.446 176.211 331.916 1.00 0.00 P

ATOM 496 P A A 470 67.323 181.161 334.536 1.00 0.00 P

ATOM 497 P A A 471 65.513 185.526 337.982 1.00 0.00 P

ATOM 498 P A A 472 66.107 190.790 341.831 1.00 0.00 P

ATOM 499 P G A 473 68.192 196.027 341.424 1.00 0.00 P

ATOM 500 P G A 474 71.216 199.266 345.344 1.00 0.00 P

ATOM 501 P u A 475 72.957 204.848 347.368 1.00 0.00 P

ATOM 502 P G A 476 73.673 209.999 347.087 1.00 0.00 P

ATOM 503 P A A 477 78.461 212.502 348.321 1.00 0.00 P

ATOM 504 P A A 478 81.740 210.481 352.148 1.00 0.00 P

ATOM 505 P A A 479 80.259 208.286 357.149 1.00 0.00 P

ATOM 506 P A A 480 77.703 207.790 361.598 1.00 0.00 P

ATOM 507 P G A 481 73.159 210.913 361.782 1.00 0.00 P

ATOM 508 P A A 482 69.231 206.956 360.799 1.00 0.00 P

ATOM 509 P A A 483 66.810 211.559 365.029 1.00 0.00 P

ATOM 510 P C A 484 66.056 212.412 370.754 1.00 0.00 P

ATOM 511 P C A 485 61.259 213.149 373.460 1.00 0.00 P

ATOM 512 P c A 486 55.697 214.822 373.352 1.00 0.00 P

ATOM 513 P c A 487 50.294 213.867 372.125 1.00 0.00 P

ATOM 514 P G A 488 47.252 209.876 368.683 1.00 0.00 P

ATOM 515 P G A 489 46.491 204.559 368.458 1.00 0.00 P

ATOM 516 P G A 491 50.843 201.935 365.322 1.00 0.00 P

ATOM 517 P A A 492 53.386 203.159 360.898 1.00 0.00 P

ATOM 518 P G A 493 54.983 205.570 355.419 1.00 0.00 P

ATOM 519 P G A 494 55.896 210.218 355.873 1.00 0.00 P

ATOM 520 P G A 495 55.629 216.842 356.853 1.00 0.00 P

ATOM 521 P G A 496 58.908 221.047 360.854 1.00 0.00 P

ATOM 522 P A A 497 63.923 222.571 363.829 1.00 0.00 P

ATOM 523 P G A 498 69.860 222.261 363.018 1.00 0.00 P

ATOM 524 P U A 499 74.788 220.645 360.335 1.00 0.00 P

ATOM 525 P G A 500 77.978 219.595 356.034 1.00 0.00 P

ATOM 526 P A A 501 78.056 221.105 350.677 1.00 0.00 P

ATOM 527 P A A 502 72.626 222.246 350.660 1.00 0.00 P

ATOM 528 P A A 503 67.151 220.464 350.446 1.00 0.00 P

ATOM 529 P U A 504 62.687 216.434 351.462 1.00 0.00 P

ATOM 530 P A A 505 63.867 216.994 344.595 1.00 0.00 P

ATOM 531 P G A 506 64.729 212.003 347.731 1.00 0.00 P

ATOM 532 P A A 507 63.791 207.860 353.351 1.00 0.00 P

ATOM 533 P G A 508 63.436 201.238 352.288 1.00 0.00 P

ATOM 534 P C A 509 60.823 203.334 346.698 1.00 0.00 P

ATOM 535 P C A 510 63.966 204.933 340.697 1.00 0.00 P

ATOM 536 P U A 511 67.671 208.332 344.744 1.00 0.00 P

ATOM 537 P G A 512 65.824 211.900 340.850 1.00 0.00 P

ATOM 538 P A A 513 60.628 209.246 337.311 1.00 0.00 P

ATOM 539 P A A 514 57.428 210.621 332.897 1.00 0.00 P

ATOM 540 P A A 515 53.016 208.697 329.714 1.00 0.00 P

ATOM 541 P C A 516 48.268 205.720 329.979 1.00 0.00 P

ATOM 542 P C A 517 44.374 205.106 334.285 1.00 0.00 P

ATOM 543 P G A 518 41.652 206.490 338.616 1.00 0.00 P

ATOM 544 P U A 519 41.487 211.668 342.803 1.00 0.00 P

ATOM 545 P G A 520 40.026 217.174 344.696 1.00 0.00 P

ATOM 546 P G A 521 40.301 223.618 343.981 1.00 0.00 P

ATOM 547 P G A 522 38.746 228.092 340.156 1.00 0.00 P

ATOM 548 P C A 523 35.876 230.622 334.040 1.00 0.00 P

ATOM 549 P U A 524 33.969 228.051 327.601 1.00 0.00 P

ATOM 550 P U A 525 31.706 221.387 328.842 1.00 0.00 P

ATOM 551 P A A 526 27.128 221.003 332.257 1.00 0.00 P

ATOM 552 P C A 527 24.950 221.186 327.800 1.00 0.00 P

ATOM 553 P A A 528 19.487 220.631 326.286 1.00 0.00 P

ATOM 554 P A A 529 19.571 217.490 321.759 1.00 0.00 P

ATOM 555 P G A 530 24.223 214.857 318.292 1.00 0.00 P

ATOM 556 P C A 531 28.547 212.344 316.206 1.00 0.00 P

ATOM 557 P A A 532 34.324 212.108 316.608 1.00 0.00 P

ATOM 558 P G A 533 38.751 213.619 317.715 1.00 0.00 P

ATOM 559 P U A 534 40.587 217.158 313.716 1.00 0.00 P

ATOM 560 P C A 535 40.797 221.670 309.264 1.00 0.00 P

ATOM 561 P A A 536 38.425 226.733 307.162 1.00 0.00 P

ATOM 562 P C A 537 36.047 230.844 308.304 1.00 0.00 P

ATOM 563 P G A 539 35.049 234.366 312.089 1.00 0.00 P

ATOM 564 P G A 540 32.513 235.564 316.582 1.00 0.00 P

ATOM 565 P C A 541 32.043 236.010 323.283 1.00 0.00 P

ATOM 566 P C A 542 35.323 236.887 328.961 1.00 0.00 P

ATOM 567 P C A 543 ^'40.450 238.289 331.629 1.00 0.00 P

ATOM 568 P C A 544 46.256 239.766 331.582 1.00 0.00 P

ATOM 569 P G A 545 50.891 242.913 328.199 1.00 0.00 P

ATOM 570 P C A 546 53.246 246.237 324.951 1.00 0.00 P

ATOM 571 P A A 547 48.613 247.391 321.710 1.00 0.00 P

ATOM 572 P A A 548 46.241 245.562 316.265 1.00 0.00 P

ATOM 573 P G A 549 45.335 241.633 312.386 1.00 0.00 P

ATOM 574 P G A 550 47.034 235.479 314.760 1.00 0.00 P

ATOM 575 P G ^•A -551 - ^•49.276 231.089 319.279 ι:oo o.oo P

ATOM 576 P G A 552 46.891 228.116 323.677 1.00 0.00 P

Appendix 1 — 145 of 372 L^Q.LVQ-Ll.L L lL α.Ω_LL.CLLl.Ll.L L^ .Ll_α.L^l^t^Q.L^LTLXα.L L^ o

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OOOOOOOOOHHHHHHHHHHNNNfMrjrΛifNirJNmmrnmrnm fπfor ^^'j^^^' ^^^i LoL iniΛL iΛLnLoωiDtototDω cnσ>σισ>σισϊσισισισισισϊ 7iσϊσ» rt<τ>σισισϊσ>σϊσϊσισισ^σισ*σισ>cy>σισι^

<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

o in o in o in n o in o in o in

CN CN CO CO o i

•* ^- in in SO so r^ r-~ oo oo

ATOM 1012 P A A 988 38.434 213.674 280.754 1.00 0.00

ATOM 1013 P G A 989 42.827 214.892 282.604 1.00 0.00

ATOM 1014 P A A 990 47.520 216.030 287.486 1.00 0.00

ATOM 1015 P C A 991 49.687 216.962 293.658 1.00 0.00

I ATOM 1016 P C A 992 49.475 221.138 298.440 1.00 0.00

ATOM 1017 P G A 993 46.575 226.175 300.870 1.00 0.00

ATOM 1018 P C A 994 42.666 230.603 299.596 1.00 0.00

ATOM 1019 P C A 995 39.283 233.013 301.369 1.00 0.00

ATOM 1020 P A A 996 39.726 234.304 296.042 1.00 0.00

10 ) ATOM 1021 P G A 997 35.890 235.228 291.182 1.00 0.00

ATOM 1022 P C A 998 33.208 233.068 285.709 1.00 0.00

ATOM 1023 P U A 999 32.345 229.089 281.539 1.00 0.00

ATOM 1024 P A A1000 32.735 224.044 280.860 1.00 0.00

ATOM 1025 P A A1001 30.160 219.281279.282 1.00 0.00

15 > ATOM 1026 P G A1002 27.618 215.114 281.525 1.00 0.00

ATOM 1027 P G A1003 22.622 215.685 285.214 1.00 0.00

ATOM 1028 P C A1004 18.459 219.790 288.084 1.00 0.00

ATOM 1029 P C A1005 14.817 223.945 288.792 1.00 0.00

ATOM 1030 P C A1006 15.108 225.463 294.350 1.00 0.00

20 1 ATOM 1031 P C A1007 16.615 224.687 299.492 1.00 0.00

ATOM 1032 P C A1008 20.189 221.292 302.506 1.00 0.00

ATOM 1033 P A A1009 21.134 225.613 298.102 1.00 0.00

ATOM 1034 P A A1010 22.406 227.435 292.975 1.00 0.00

ATOM 1035 P G A1011 18.961 232.042 289.852 1.00 0.00

25 » ATOM 1036 P U A1012 13.223 231.182 288.679 1.00 0.00

ATOM 1037 P C A1013 9.116 229.348 285.883 1.00 0.00

ATOM 1038 P U A1014 9.123 230.736 281.433 1.00 0.00

ATOM 1039 P G A1015 7.081 231.577 276.190 1.00 0.00

ATOM 1040 P G A1016 4.756 229.630 272.115 1.00 0.00

30 1 ATOM 1041 P G A1017 2.033 224.532 270.129 1.00 0.00

ATOM 1042 P C A1018 0.363 218.740 272.122 1.00 0.00

ATOM 1043 P U A1019 -1.009 213.118 273.485 1.00 0.00

ATOM 1044 P A A1020 -3.272 211.269 277.628 1.00 0.00

ATOM 1045 P A A1021 -5.127 210.921 283.696 1.00 0.00

35 I ATOM 1046 P G A1022 -1.929 207.357 287.969 1.00 0.00

ATOM 1047 P U A1023 2.578 207.735 290.745 1.00 0.00

ATOM 1048 P G A1024 8.128 209.099 291.215 1.00 0.00

ATOM 1049 P G A1025 8.656 207.571 285.711 1.00 0.00

ATOM 1050 P U A1026 7.426 203.319 289.647 1.00 0.00

40 ) ATOM 1051 P A A1027 8.458 198.823 287.162 1.00 0.00

ATOM 1052 P A A1028 6.522 196.143 281.510 1.00 0.00

ATOM 1053 P A A1029 5.069 192.864 278.022 1.00 0.00

ATOM 1054 P G A1030 2.144 188.843 273.901 1.00 0.00

ATOM 1055 P G A1031 -4.689 189.393 273.140 1.00 0.00

45 > ATOM 1056 P A A1032 -9.570 192.528 273.042 1.00 0.00

ATOM 1057 P U A1033 -11.841 197.644 271.026 1.00 0.00

ATOM 1058 P G A1034 -11.572 202.171 275.171 1.00 0.00

ATOM 1059 P U A1035 -12.000 209.339 274.878 1.00 0.00

ATOM 1060 P G A1036 -8.493 214.051272.509 1.00 0.00

50 ) ATOM 1061 P G A1037 -5.437 216.655 267.586 1.00 0.00

ATOM 1062 P C A1038 -2.570 215.748 261.605 1.00 0.00

ATOM 1063 P G A1039 -2.076 212.291 256.450 1.00 0.00

ATOM 1064 P C A1040 -5.780 209.924 251.916 1.00 0.00

ATOM 1065 P C A1041 -9.310 206.309 248.407 1.00 0.00

55 > ATOM 1066 P G A1042 -14.427 204.446 246.773 1.00 0.00

ATOM 1067 P C A1043 -20.489 204.553 247.266 1.00 0.00

ATOM 1068 P G A1044 -23.772 205.055 252.670 1.00 0.00

ATOM 1069 P A A1045 -26.059 210.423 251.958 1.00 0.00

ATOM 1070 P A A1046 -30.092 211.135 247.559 1.00 0.00

60 1 ATOM 1071 P G A1047 -32.791 210.622 253.374 1.00 0.00

ATOM 1072 P A A1048 -31.325 205.129 256.508 1.00 0.00

ATOM 1073 P C A1049 -26.421 203.360 260.347 1.00 0.00

ATOM 1074 P A A1050 -27.496 203.336 264.860 1.00 0.00

ATOM 1075 P G A1051 -30.350 203.395 268.236 1.00 0.00

65 ) ATOM 1076 P C A1052 -35.817 203.079 269.954 1.00 0.00

ATOM 1077 P C A1053 -40.976 202.105 268.831 1.00 0.00

ATOM 1078 P A A1054 -45.033 199.364 265.525 1.00 0.00

ATOM 1079 P G A1055 -45.520 195.097 260.970 1.00 0.00

ATOM 1080 P G A1056 -43.317 190.792 257.479 1.00 0.00

70 ) ATOM 1081 P A A1057 -39.412 186.541 257.562 1.00 0.00

ATOM 1082 P G A1058 -43.105 182.713 254.552 1.00 0.00

ATOM 1083 P G A1059 -43.117 178.180 252.124 1.00 0.00

ATOM 1084 P U A1060 -41.193 172.900 250.591 1.00 0.00

ATOM 1085 P U A1061 -41.404 175.295 257.052 1.00 0.00

75 » ATOM 1086 P G A1062 -35.373 173.490 257.873 1.00 0.00

ATOM 1087 P G A1063 -34.944 168.886 254.865 1.00 0.00

ATOM 1088 P C A1064 -32.483 163.763 254.861 1.00 0.00

ATOM 1089 P U A1065 --29.750 160.223 258.415 1.00 0.00

ATOM 1090 P U A1066 -29.101 158.496 264.368 1.00 0.00

80 ) ATOM 1091 P A A1067 -32.314 158.611268.955 1.00 0.00

ATOM 1092 P G A1068 -36.337 161.460 266.520 1.00 0.00

ATOM 1093 P A A1069 -37.088 166.266 264.537 1.00 0.00

ATOM 1094 P A A1070 -33.044 170.791 262.206 1.00 0.00

ATOM 1095 p ^■ G A1071 -36.635 177.114 261.531 1.00 0.00

85 ) ATOM 1096 P C A1072 -31.438 175.365 263.276 1.00 0.00

^■ ATOM 1097- -P A A1073 -29-.604 174.494-267.877 1:00 0.00

ATOM 1098 P G A1074 -23.986 173.839 268.344 1.00 0.00

Appendix 1 — 151 of 372 L^Q.Q.Q. L^ Ll VL SLLL.SL V l.LL.Ll-α. l_Ll-Ll.Ll_ α.O-L.L.Ll.L o

Ul

H U α. ggggggggggggggggggggg ggggggggggggg ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo ggggg888888888888888888g8gggggggogggggg rHrHrHTHrHHrHrHHrHrHrHrHrHrHrHrHrHrHrHr^

σιOHNrn^LntθNoocnoHfvjfη^ιn NcocnoHr m ιnιθNθθ nθHfsιm

|SSSSSSSSS3333333333333333333333333^

o n o in O ιn O o in O in ιn o in

CN CN C ro ^ ^r in in MD MD r-- r~ oo oo

ATOM 1186 P c A1161 49.034233.151284.470 1.00 0.00 p

ATOM 1187 P G A1162 52.725 235.575 287.834 1.00 0.00 p

ATOM 1188 P G A1163 56.593 234.667 292.106 1.00 0.00 P

ATOM 1189 P G A1164 59.933 229.857 295.600 1.00 0.00 P

ATOM 1190 P u A1165 63.777 223.733 295.461 1.00 0.00 P

ATOM 1191 P C A1166 66.875 217.925 292.492 1.00 0.00 P

ATOM 1192 P U A1167 69.232 215.327 287.226 1.00 0.00 P

ATOM 1193 P G A1168 70.007 217.704 281.324 1.00 0.00 P

ATOM 1194 P G A1169 73.118 222.246 277.339 1.00 0.00 P

ATOM 1195 P G A1170 75.305 227.362 276.460 1.00 0.00 P

ATOM 1196 P G A1171 78.465 231.221 278.498 1.00 0.00 P

ATOM 1197 P G A1173 81.495 232.437 284.945 1.00 0.00 P

ATOM 1198 P A A1174 84.465 228.040 286.898 1.00 0.00 P

ATOM 1199 P U A1175 80.386 223.064 287.081 1.00 0.00 P

ATOM 1200 P G A1176 77.861224.407 292.594 1.00 0.00 P

ATOM 1201 P A A1177 72.598225.586 295.089 1.00 0.00 P

ATOM 1202 P C A11 8 69.988 231.063 294.059 1.00 0.00 P

ATOM 1203 P C A1179 67.257 234.299 290.267 1.00 0.00 P

ATOM 1204 P C A1180 64.394 234.561 285.148 1.00 O'.OO P

ATOM 1205 P C A1181 62.840 230.934 280.225 1.00 0.00 P

ATOM 1206 P A A1182 60.130 225.194 276.846 1.00 0.00 P

ATOM 1207 P G A1183 54.952 221.159 278.887 1.00 0.00 P

ATOM 1208 P G A1184 57.416 218.007 282.949 1.00 0.00 P

ATOM 1209 P C A1185 55.446 215.335 284.441 1.00 0.00 P

ATOM 1210 P G A1186 51.934 213.440 288.603 1.00 0.00 P

ATOM 1211 P G A1187 52.933 210.070 291.260 1.00 0.00 P

ATOM 1212 P U A1188 52.670 205.933 291.800 1.00 0.00 P

ATOM 1213 P A A1189 53.546 202.786 295.610 1.00 0.00 P

ATOM 1214 P G A1190 56.506 198.648 297.490 1.00 0.00 P

ATOM 1215 P G A1191 60.214195.490 296.624 1.00 0.00 P

ATOM 1216 P G A1192 65.246 196.133 293.537 1.00 0.00 P

ATOM 1217 P G A1193 70.159 199.507 292.022 1.00 0.00 P

ATOM 1218 P A A1194 72.996 204.530 291.945 1.00 0.00 P

ATOM 1219 P G A1195 74.201210.078 294.715 1.00 0.00 P

ATOM 1220 P C A1196 74.722 213.921 299.817 1.00 0.00 P

ATOM 1221 P G A1197 73.220 215.115 306.317 1.00 0.00 P

ATOM 1222 P U A1198 71.469214.937 310.682 1.00 0.00 P

ATOM 1223 P U A1199 71.657 211.460 315.444 1.00 0.00 P

ATOM 1224 P C A1200 74.255 207.761 319.436 1.00 0.00 P

ATOM 1225 P C A1201 78.415 206.352 322.244 1.00 0.00 P

ATOM 1226 P C A1202 84.931 205.515 321.657 1.00 0.00 P

ATOM 1227 P G A1203 89.335 206.628 318.474 1.00 0.00 P

ATOM 1228 P A A1204 91.325 209.888 315.561 1.00 0.00 P

ATOM 1229 P U A1205 94.747 214.685 317.403 1.00 0.00 P

ATOM 1230 P G A1206 93.998 219.116 315.874 1.00 0.00 P

ATOM 1231 P C A1207 90.311 223.641 318.006 1.00 0.00 P

ATOM 1232 P C A1208 86.071 225.857 322.891 1.00 0.00 P

ATOM 1233 P G A1209 82.299 227.275 326.856 1.00 0.00 P

ATOM 1234 P A A1210 81.024 227.574 332.100 1.00 0.00 P

ATOM 1235 P U A1211 80.602 232.362 335.950 1.00 0.00 P

ATOM 1236 P G A1212 75.320 230.525 332.204 1.00 0.00 P

ATOM 1237 P A A1213 74.127 224.275 330.743 1.00 0.00 P

ATOM 1238 P A A1214 73.203 219.065 327.742 1.00 0.00 P

ATOM 1239 P G A1215 69.563 214.693 327.901 1.00 0.00 P

ATOM 1240 P G A1216 63.282 213.562 328.602 1.00 0.00 P

ATOM 1241 P C A1217 57.447 216.824 329.126 1.00 0.00 P

ATOM 1242 P C A1218 54.594 222.250 326.419 1.00 0.00 P

ATOM 1243 P G A1219 54.430 227.721 322.026 1.00 0.00 P

ATOM 1244 P A A1220 55.587 230.859 317.980 1.00 0.00 P

ATOM 1245 P C A1221 59.330 233.135 313.516 1.00 0.00 P

ATOM 1246 P C A1222 63.247 231.515 308.703 1.00 0.00 P

ATOM 1247 P C A1223 64.508 226.981 304.226 1.00 0.00 P

ATOM 1248 P G A1224 62.839 222.708 301.698 1.00 0.00 P

ATOM 1249 P C A1225 58.954 221.257 305.848 1.00 0.00 P

ATOM 1250 P G A1226 59.057 216.761 310.406 1.00 0.00 P

ATOM 1251 P A A1227 61.150 213.360 314.337 1.00 0.00 P

ATOM 1252 P G A1228 67.250 217.100 315.281 1.00 0.00 P

ATOM 1253 P G A1229 70.069 222.336 315.652 1.00 0.00 P

ATOM 1254 P C A1230 70.448 226.086 319.479 1.00 0.00 P

ATOM 1255 P G A1231 68.727 229.922 325.002 1.00 0.00 P

ATOM 1256 P G A1232 67.407 231.301 329.305 1.00 0.00 P

ATOM 1257 P C A1233 65.115 230.275 334.124 1.00 0.00 P

ATOM 1258 P U A1234 64.428225.992 338.621 1.00 0.00 P

ATOM 1259 P G A1235 65.841221.328 341.015 1.00 0.00 P

ATOM 1260 P G A1236 70.172 217.910 341.082 1.00 0.00 P

ATOM 1261 P A A1237 76.758 215.616 340.075 1.00 0.00 P

ATOM 1262 P G A1238 80.361213.238 336.010 1.00 0.00 P

ATOM 1263 P G A1239 78.681212.167 329.334 1.00 0.00 P

ATOM 1264 P U A1240 78.787213.607 323.537 1.00 0.00 P

ATOM 1265 P A A1241 80.472 215.675 317.281 1.00 0.00 P

ATOM 1266 P A A1242 78.965 219.085 313.436 1.00 0.00 P

ATOM 1267 P G A1243 81.360 217.978 307.516 1.00 0.00 P

ATOM 1268 P G A1244 84.755 213.880 304.911 1.00 0.00 P

ATOM 1269 P G A1245 86.815 208.148 304.528 1.00 0.00 P

ATOM 1270 P A A1246 85.195 202.578 307.213 1.00 0.00 P

- - ATOM - 1271 - P - A A1247 81.466-199.-027- 311.3-54 1.00 0,00 P

ATOM 1272 P G A1248 77.941195.595 317.558 1.00 0.00 P

Appendix 1 — 153 of 372

ATOM 1273 P U A1249 72.634 195.971 315.391 1.00 0.00 P

ATOM 1274 P G A1250 67.653 198.483 314.183 1.00 0.00 P

ATOM 1275 P c A1251 62.265 202.685 316.404 1.00 0.00 P

ATOM 1276 P G A1252 56.560 201.834 316.536 1.00 0.00 P

ATOM 1277 P A A1253 55.373 197.084 319.165 1.00 0.00 P

ATOM 1278 P A A1254 50.676 192.845 317.962 1.00 0.00 P

ATOM 1279 P u A1255 48.942 188.351 317.138 1.00 0.00 P

ATOM 1280 P G A1256 51.702 186.681 322.264 1.00 0.00 P

ATOM 1281 P c A1257 55.700 185.715 325.254 1.00 0.00 P

ATOM 1282 P c A1258 58.211 187.446 329.650 1.00 0.00 P

ATOM 1283 P G A1259 57.837 190.448 334.587 1.00 0.00 P

ATOM 1284 P G A1260 55.739 195.005 337.892 1.00 0.00 P

ATOM 1285 P C A1261 52.176 199.093 338.813 1.00 0.00 P

ATOM 1286 P A A1262 45.810 200.091 337.669 1.00 0.00 P

ATOM 1287 P u A1263 39.461 199.199 334.552 1.00 0.00 P

ATOM 1288 P G A1264 34.759 196.129 335.010 1.00 0.00 P

ATOM 1289 P A A1265 33.148 195.281 339.083 1.00 0.00 P

ATOM 1290 P G A1266 32.957 197.491 343.519 1.00 0.00 P

ATOM 1291 P U A1267 29.383 196.226 345.094 1.00 0.00 P

ATOM 1292 P A A1268 27.305 191.059 343.102 1.00 0.00 P

ATOM 1293 P A A1269 31.394 187.003 343.445 1.00 0.00 P

ATOM 1294 P C A1270 31.722 183.952 348.220 1.00 0.00 P

ATOM 1295 P G A1271 33.421 180.708 354.772 1.00 0.00 P

ATOM 1296 P A A1272 28.275 176.070 353.689 1.00 0.00 P

ATOM 1297 P U A1273 22.431 175.262 354.051 1.00 0.00 P

ATOM 1298 P A A1274 23.893 174.877 359.399 1.00 0.00 P

ATOM 1299 P A A1275 24.087 177.850 362.956 1.00 0.00 P

ATOM 1300 P A A1276 25.318 180.256 365.348 1.00 0.00 P

ATOM 1301 P G A1277 24.143 186.510 368.757 1.00 0.00 P ATOM 1302 P A A1278 21.983 190.073 372.891 1.00 0.00 P

ATOM 1303 P G A1279 22.468 193.083 377.831 1.00 0.00 P

ATOM 1304 P G A1280 27.355 193.591 382.565 1.00 0.00 P

ATOM 1305 P G A1281 33.307 194.691 383.197 1.00 0.00 P

ATOM 1306 P U A1282 38.688 195.385 382.540 1.00 0.00 P

ATOM 1307 P G A1283 42.684 197.482 379.693 1.00 0.00 P

ATOM 1308 P A A1284 44.160 201.175 375.924 1.00 0.00 P

ATOM 1309 P G A1285 38.832 201.780 373.999 1.00 0.00 P

ATOM 1310 P A A1286 34.534 199.482 370.997 1.00 0.00 P

ATOM 1311 P A A1287 31.507 195.136 368.073 1.00 0.00 P

ATOM 1312 P U A1288 32.822 190.632 369.825 1.00 0.00 P

ATOM 1313 P c A1289 36.717 185.494 368.252 1.00 0.00 P

ATOM 1314 P c A1290 39.325 183.199 373.034 1.00 0.00 P

ATOM 1315 P c A1291 38.141 181.757 378.401 1.00 0.00 P

ATOM 1316 P u A1292 34.013 180.189 382.864 1.00 0.00 P

ATOM 1317 P c A1293 28.605 178.765 384.541 1.00 0.00 P

ATOM 1318 P u A1294 23.076 177.641 383.626 1.00 0.00 P

ATOM 1319 P c A1295 19.728 177.094 378.138 1.00 0.00 P

ATOM 1320 P G A1296 18.115 173.686 373.913 1.00 0.00 P

ATOM 1321 P C A1297 19.591 169.927 367.984 1.00 0.00 P

ATOM 1322 P C A1298 24.400 165.510 365.496 1.00 0.00 P

ATOM 1323 P G A1299 27.710 159.196 366.418 1.00 0.00 P

ATOM 1324 P U A1300 32.627 158.798 366.616 1.00 0.00 P

ATOM 1325 P A A1301 30.698 165.962 363.021 1.00 0.00 P

ATOM 1326 P A A1302 35.042 163.234 362.759 1.00 0.00 P

ATOM 1327 P G A1303 37.884 164.258 367.405 1.00 0.00 P

ATOM 1328 P C A1304 40.764 162.888 371.951 1.00 0.00 P

ATOM 1329 P C A1305 45.154 160.031 373.360 1.00 0.00 P

ATOM 1330 P C A1306 50.068 156.947 371.904 1.00 0.00 P

ATOM 1331 P A A1307 53.079 154.562 367.131 1.00 0.00 P ATOM 1332 P A A1308 55.418 154.590 361.355 1.00 0.00 P

ATOM 1333 P G A1309 57.105 157.101 356.639 1.00 0.00 P

ATOM 1334 P G A1310 55.948 163.019 354.778 1.00 0.00 P

ATOM 1335 P G A1311 58.479 168.112 355.694 1.00 0.00 P

ATOM 1336 P U A1312 60.835 172.011 361.285 1.00 0.00 P

ATOM 1337 P U A1313 57.472 175.839 364.832 1.00 0.00 P

ATOM 1338 P C A1314 53.937 175.292 368.471 1.00 0.00 P

ATOM 1339 P C A1315 52.410 174.045 372.832 1.00 0.00 P

ATOM 1340 P U A1316 52.506 177.389 377.311 1.00 0.00 P

ATOM 1341 P A A1317 53.078 182.629 379.504 1.00 0.00 P

ATOM 1342 P C A1318 53.547 188.442 378.738 1.00 0.00 P

ATOM 1343 P G A1319 53.132 193.167 375.315 1.00 0.00 P

ATOM 1344 P C A1320 51.803 194.246 368.513 1.00 0.00 P

ATOM 1345 P A A1321 50.207 196.455 363.375 1.00 0.00 P

ATOM 1346 P A A1322 50.663 195.848 357.845 1.00 0.00 P

ATOM 1347 P U A1323 50.078 191.174 352.912 1.00 0.00 P

ATOM 1348 P G A1324 46.480 185.743 352.462 1.00 0.00 P

ATOM 1349 P G A1325 40.484 184.003 354.495 1.00 0.00 P

ATOM 1350 P U A1326 42.139 190.595 355.153 1.00 0.00 P

ATOM 1351 P C A1327 40.635 192.933 358.280 1.00 0.00 P

ATOM 1352 P G A1328 42.326 194.036 362.353 1.00 0.00 P

ATOM 1353 P U A1329 45.069 192.336 368.669 1.00 0.00 P

ATOM 1354 P C A1330 46.099 185.173 371.541 1.00 0.00 P

ATOM 1355 P A A1331 48.575 180.180 369.294 1.00 0.00 P

ATOM 1356 P G A1332 50.878 177.056 366.267 1.00 0.00 P

ATOM 1357 P C A1333 53.751 179.044 363.428 1.00 0.00 P

ATOM -1358- -P G A1334 - - 56.-275 183.144 361.090 1.-00 o.oo - P

ATOM 1359 P U A1335 60.442 186.012 362.605 1.00 0.00 P

Appendix 1 — 154 of372 o L L^LVLVL^Ll.O.liα.Ll.l^0LLi LVLtltL^l^Ll.LiLl.lL.LiL^L^Q-Ll.Q.ll.

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ATOM 1708 P C A1683 12.068 140.508 359.490 1.00 0.00 P

ATOM 1709 P C A1684 8.981 135.770 361.286 1.00 0.00 P

ATOM 1710 P C A1685 4.557 131.980 361.070 1.00 0.00 P

ATOM 1711 P C A1686 0.111129.719 358.291 1.00 0.00 P

ATOM 1712 P G A1687 -2.973 128.624 353.556 1.00 0.00 P

ATOM 1713 P U A1688 -2.198 129.016 347.604 1.00 0.00 P

ATOM 1714 P A A1689 0.898 129.669 342.613 1.00 0.00 P

ATOM 1715 P A A1690 1.266 128.613 336.751 1.00 0.00 P

ATOM 1716 P C A1691 3.710 126.724 331.965 1.00 0.00 P

ATOM 1717 P U A1692 9.616 124.513 331.595 1.00 0.00 P

ATOM 1718 P U A1693 14.236 120.675 332.543 1.00 0.00 P

ATOM 1719 P C A1694 17.248 119.912 336.971 1.00 0.00 P

ATOM 1720 P G A1695 16.037 119.874 342.378 1.00 0.00 P

ATOM 1721 P G A1696 15.972 125.842 344.937 1.00 0.00 P

ATOM 1722 P G A1697 13.340 129.755 341.542 1.00 0.00 P

ATOM 1723 P A A1698 11.018 135.120 341.159 1.00 0.00 P

ATOM 1724 P G A1699 12.519 134.126 346.586 1.00 0.00 P

ATOM 1725 P A A1700 5.944 132.712 345.809 1.00 0.00 P

ATOM 1726 P A A1701 5.927 139.576 346.282 1.00 0.00 P

ATOM 1727 P G A1702 1.371 141.831 346.154 1.00 0.00 P

ATOM 1728 P G A1703 -4.019 142.864 349.103 1.00 0.00 P

ATOM 1729 P G A1704 -6.416 143.103 354.326 1.00 0.00 P

ATOM 1730 P G A1705 -4.834 142.373 360.860 1.00 0.00 P

ATOM 1731 P U A1706 -2.959 144.089 365.861 1.00 0.00 P

ATOM 1732 P G A1707 1.150 144.711 368.925 1.00 0.00 P

ATOM 1733 P C A1708 2.995 147.863 373.134 1.00 0.00 P

ATOM 1734 P U A1709 1.492 149.383 378.660 1.00 0.00 P

ATOM 1735 P C A1710 -1.358 147.786 383.550 1.00 0.00 P

ATOM 1736 P C A1711 -3.060 143.690 386.825 1.00 0.00 P

ATOM 1737 P C A1712 -3.108 137.687 388.345 1.00 0.00 P

ATOM 1738 P U A1716 -0.949 132.459 386.752 1.00 0.00 P

ATOM 1739 P G A1717 1.985 126.379 384.199 1.00 0.00 P

ATOM 1740 P G A1718 6.364 124.294 382.393 1.00 0.00 P

ATOM 1741 P G A1725 12.344 123.771 380.418 1.00 0.00 P

ATOM 1742 P G A1726 17.053 125.192 379.836 1.00 0.00 P

ATOM 1743 P U A1727 22.088 126.908 381.910 1.00 0.00 P

ATOM 1744 P G A1728 25.179 128.729 385.751 1.00 0.00 P

ATOM 1745 P A A1729 22.235 126.374 389.406 1.00 0.00 P

ATOM 1746 P U A1730 18.951 124.701 392.563 1.00 0.00 P

ATOM 1747 P G A1731 16.070 129.021 395.888 1.00 0.00 P

ATOM 1748 P A A1732 14.960 134.421 396.059 1.00 0.00 P

ATOM 1749 P G A1733 14.164 137.764 392.404 1.00 0.00 P

ATOM 1750 P C A1734 16.288 140.377 386.501 1.00 0.00 P

ATOM 1751 P C A1735 16.678 139.770 379.848 1.00 0.00 P

ATOM 1752 P C A1741 14.577 138.943 375.256 1.00 0.00 P

ATOM 1753 P C A1742 10.535 136.376 372.164 1.00 0.00 P

ATOM 1754 P G A1743 6.673 134.434 370.315 1.00 0.00 P

ATOM 1755 P G A1746 2.163 132.932 370.429 1.00 0.00 P

ATOM 1756 P G A1747 -3.677 132.279 372.010 1.00 0.00 P

ATOM 1757 P G A1748 -8.725 134.213 372.821 1.00 0.00 P

ATOM 1758 P A A1749 -12.775 138.078 374.325 1.00 0.00 P

ATOM 1759 P G A1750 -14.373 143.620 375.720 1.00 0.00 P

ATOM 1760 P C A1751 -14.081 149.395 376.014 1.00 0.00 P

ATOM 1761 P C A1752 -11.564 155.071 373.897 1.00 0.00 P

ATOM 1762 P G A1753 -10.046 159.042 369.766 1.00 0.00 P

ATOM 1763 P C A1754 -8.852 160.312 364.534 1.00 0.00 P

ATOM 1764 P A A1755 -6.610 155.300 362.803 1.00 0.00 P

ATOM 1765 P G A1756 -1.668 151.960 362.903 1.00 0.00 P

ATOM 1766 P U A1757 3.238 149.504 363.157 1.00 0.00 P

ATOM 1767 P G A1758 7.287 151.366 363.631 1.00 0.00 P

ATOM 1768 P A A1759 11.443 155.369 364.816 1.00 0.00 P

ATOM 1769 P A A1760 12.865 157.691 361.069 1.00 0.00 P

ATOM 1770 P C A1761 15.859 156.435 357.586 1.00 0.00 P

ATOM 1771 P A A1762 15.038 152.662 354.438 1.00 0.00 P

ATOM 1772 P G A1763 12.977 149.106 350.417 1.00 0.00 P

ATOM 1773 P G A1764 ' 10.239 149.738 345.411 1.00 0.00 P

ATOM 1774 P C A1765 8.176 145.099 341.920 1.00 0.00 P

ATOM 1775 P U A1766 5.976 140.297 339.381 1.00 0.00 P

ATOM 1776 P C A1767 5.020 137.131 334.889 1.00 0.00 P

ATOM 1777 P U A1768 5.665 135.336 329.266 1.00 0.00 P

ATOM 1778 P G A1769 7.985 135.179 324.103 1.00 0.00 P

ATOM 1779 P G A1770 12.959 135.705 320.903 1.00 0.00 P

ATOM 1780 P C A1771 18.381 136.406 319.879 1.00 0.00 P

ATOM 1781 P G A1772 23.844 135.957 321.444 1.00 0.00 P

ATOM 1782 P A A1773 26.868 133.886 325.464 1.00 0.00 P

ATOM 1783 P C A1774 26.556 135.682 330.661 1.00 0.00 P

ATOM 1784 P U A1775 25.579 137.198 336.000 1.00 0.00 P

ATOM 1785 P G A1776 28.996 139.930 339.379 1.00 0.00 P

ATOM 1786 P U A1777 34.791 142.232 338.930 1.00 0.00 P

ATOM 1787 P U A1778 38.405 145.721 336.280 1.00 0.00 P

ATOM 1788 P U A1779 38.376 150.466 332.944 1.00 0.00 P

ATOM 1789 P A A1780 37.919 156.206 331.337 1.00 0.00 P

ATOM 1790 P C A1781 37.598 157.555 336.742 1.00 0.00 P

ATOM 1791 P C A1782 36.532 159.767 330.986 1.00 0.00 P

ATOM 1792 P A A1783 32.115 157.306 330.910 1.00 0.00 P - -ATOM- 1793 P A A1784 . - 29.241153,401 330.884. 1.00 .0.00 P

ATOM 1794 P A A1785 25.415 148.813 332.100 1.00 0.00 P

Appendix 1 — 159 of 372 gggg888gg88gggggg8_§ggg

OOOOOOOOOOO^OOO^O^OOOOOOOOOOOO^OOOOO^OOOOOOOOOOOOOOOOOOOOOOO^OOOOO^OOOOOOOOOOOOOOOOOOOO gggg888gggg8888gggg8888888gggggggggg^ rH rH τ-ϊ rH H H rH^* rH rH rH H rH^* H r-ϊ r-ϊ rH rH H rH HHHHHHHHHHHHHH^'HHHHHHHHHHHHH'H'HHHHH rH rH rH rH rH rH rH rH rH rH rH rH rH rH rH rH rH H H rH rH TH^* rH rH rH rH rH rH rH rH r-ϊ rH

^ocnrMHH r ^oocnc cocor θoomι r .oo^c oc ^o^ u θrMθr cncnrø oorM H ^^rv rMrMu^oc OrHr oo nin^ ot uomu rv m^o oi ^ foorsic inr^oocorH OLni cncnooootooo nmσ^^ Hu σir oo^ ooc^ cornc inc HrHtvrM ^^m^cor cnrvrMOrHrM^rMrH ^co inL^ immr NmNmNmmmrmnimNmHmHmHmHmHmwmimimmNmNmNmmNmrmvJimfmvimmrmnmmm m tOtΛOOinmoort^H^ooN^ n QroiΛOHcΛ Hrπ^i ^HfnH σiNW roHoor^rvinc oooor^in oorMco^LoOLO u rHi m ^^^cnmrM ^r oor^ cnr LDNH→ nN^^NOiH inωHNL ω→^fsimunoocoNrnHKCJO^M cMθcήιorMrvrHoor^oo∞cnrv.rv^r^τHHm s

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O^ ^i^tnrncocoootD^OHHoooomHoO UimcO H^NLn πoomrn ι cn^oooor^ι oo c ^c ^r oocooo MujO ( r rMc coc rococor r ^^L Loujtoiotoi inL ou^rv.rvr^r^

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a.o.a._&n.a.^a._tLΩ-^ι_.__,ι_.a.__.a.a.a.a_±ι a.c_L _.__.o___.[_._t±a.r_.ι a.ι_.< __. ._t __ι___^

ATOM 1882 P c A1882 87.020 133.993 287.344 1.00 0.00 P

ATOM 1883 P G A1883 84.119 131.565 283.276 1.00 0.00 P

ATOM 1884 P A A1884 81.452 127.362 280.651 1.00 0.00 P

ATOM 1885 P A A1885 79.382 123.399 279.009 1.00 0.00 P

ATOM 1886 P C A1886 76.323 118.769 281.456 1.00 0.00 P

ATOM 1887 P c A1887 74.850 115.757 286.101 1.00 0.00 P

ATOM 1888 P G A1888 73.700 116.518 292.185 1.00 0.00 P

ATOM 1889 P A A1889 70.261 118.533 296.696 1.00 0.00 P

ATOM 1890 P A A1890 65.385 121.571 299.149 1.00 0.00 P

ATOM 1891 P G A1891 60.510 124.789 299.680 1.00 0.00 P

ATOM 1892 P C A1892 56.862 126.557 295.950 1.00 0.00 P

ATOM 1893 P C A1893 54.121 125.002 290.921 1.00 0.00 P

ATOM 1894 P C A1894 53.744 119.544 288.348 1.00 0.00 ' P

ATOM 1895 P C A1895 50.426 114.939 289.040 1.00 0.00 P

ATOM 1896 P G A1896 47.164 113.009 292.400 1.00 0.00 P

ATOM 1897 P G A1897 44.187 112.616 297.428 1.00 0.00 P

ATOM 1898 P U A1898 42.481 113.998 303.209 1.00 0.00 P

ATOM 1899 P G A1899 39.368 118.253 305.638 1.00 0.00 P

ATOM 1900 P A A1900 36.114 120.788 309.443 1.00 0.00 P

ATOM 1901 P A A1901 38.888 125.120 310.704 1.00 0.00 P

ATOM 1902 P C A1902 39.757 129.437 307.067 1.00 0.00 P

ATOM 1903 P G A1903 36.879 131.582 302.868 1.00 0.00 P

ATOM 1904 P G A1904 31.788 131.652 299.214 1.00 0.00 P

ATOM 1905 P C A1905 28.123 129.825 295.996 1.00 0.00 P

ATOM 1906 P G A1906 23.328 129.252 292.457 1.00 0.00 P

ATOM 1907 P G A1907 20.356 133.584 289.902 1.00 0.00 P

ATOM 1908 P C A1908 17.360 135.351 286.748 1.00 0.00 P

ATOM 1909 P C A1909 13.894 133.985 282.764 1.00 0.00 P

ATOM 1910 P G A1910 9.996 131.168 280.797 1.00 0.00 P

ATOM 1911 P U A1911 5.769 126.704 279.970 1.00 0.00 P

ATOM 1912 P A A1912 0.405 123.716 282.448 1.00 0.00 P

ATOM 1913 P A A1913 -5.011 124.299 283.726 1.00 0.00 P

ATOM 1914 P C A1914 -9.263 128.019 285.991 1.00 0.00 P

ATOM 1915 P U A1915 -5.757 131.898 287.676 1.00 0.00 P

ATOM 1916 P A A1916 -1.064 132.679 289.535 1.00 0.00 P

ATOM 1917 P U A1917 2.304 129.183 290.942 1.00 0.00 P

ATOM 1918 P A A1918 6.573 125.995 290.845 1.00 0.00 P

ATOM 1919 P A A1919 7.575 118.836 291.813 1.00 0.00 P

ATOM 1920 P C A1920 9.986 116.802 287.916 1.00 0.00 P

ATOM 1921 P G A1921 12.762 116.806 284.056 1.00 0.00 P

ATOM 1922 P G A1922 14.991 117.636 280.431 1.00 0.00 P

ATOM 1923 P U A1923 18.696 119.292 278.520 1.00 0.00 P

ATOM 1924 P C A1924 22.441 122.784 278.351 1.00 0.00 P

ATOM 1925 P C A1925 26.660 125.166 278.715 1.00 0.00 P

ATOM 1926 P U A1926 29.913 126.051 282.811 1.00 0.00 P

ATOM 1927 P A A1927 32.983 124.919 287.097 1.00 0.00 P

ATOM 1928 P A A1928 34.539 122.139 291.101 1.00 0.00 P

ATOM 1929 P G A1929 28.826 120.038 292.109 1.00 0.00 P

ATOM 1930 P G A1930 24.913 122.222 296.652 1.00 0.00 P

ATOM 1931 P U A1931 21.104 125.976 301.102 1.00 0.00 P

ATOM 1932 P A A1932 17.871 121.286 304.517 1.00 0.00 P

ATOM 1933 P G A1933 15.567 121.031 309.494 1.00 0.00 P

ATOM 1934 P C A1934 13.476 126.036 313.339 1.00 0.00 P

ATOM 1935 P G A1935 11.921 131.789 313.608 1.00 0.00 P

ATOM 1936 P A A1936 11.754 136.818 309.347 1.00 0.00 P

ATOM 1937 P A A1937 11.091 142.519 311.533 1.00 0.00 P

ATOM 1938 P A A1938 15.467 141.675 315.324 1.00 0.00 P

ATOM 1939 P U A1939 18.374 143.427 312.564 1.00 0.00 P

ATOM 1940 P U A1940 18.898 144.137 306.695 1.00 0.00 P

ATOM 1941 P C A1941 14.290 147.540 305.600 1.00 0.00 P

ATOM 1942 P C A1942 14.299 147.761 298.659 1.00 0.00 P

ATOM 1943 P U A1943 9.975 152.184 300.371 1.00 0.00 P

ATOM 1944 P U A1944 8.794 152.301 305.376 1.00 0.00 P

ATOM 1945 P G A1945 6.322 147.184 306.155 1.00 0.00 P

ATOM 1946 P U A1946 1.567 146.431 303.112 1.00 0.00 P

ATOM 1947 P C A1947 -3.337 143.703 304.044 1.00 0.00 P

ATOM 1948 P G A1948 -6.558 141.524 308.105 1.00 0.00 P

ATOM 1949 P G A1949 -7.626 140.649 313.977 1.00 0.00 P

ATOM 1950 P G A1950 -7.470 141.323 319.547 1.00 0.00 P

ATOM 1951 P U A1951 -7.311 145.891 322.891 1.00 0.00 P

ATOM 1952 P A A1952 -9.082 151.158 322.562 1.00 0.00 P

ATOM 1953 P A A1953 -8.313 151.189 317.117 1.00 0.00 P

ATOM 1954 P G A1954 -3.634 151.663 313.786 1.00 0.00 P

ATOM 1955 P U A1955 1.911 150.218 312.562 1.00 0.00 P

ATOM 1956 P U A1956 6.609 150.211 312.206 1.00 0.00 P

ATOM 1957 P C A1957 9.313 147.440 316.988 1.00 0.00 P

ATOM 1958 P C A1958 9.016 141.696 319.348 1.00 0.00 P

ATOM 1959 P G A1959 6.290 135.423 317.735 1.00 0.00 P

ATOM 1960 P A A1960 4.412 131.919 313.901 1.00 0.00 P

ATOM 1961 P C A1961 3.566 130.425 308.258 1.00 0.00 P

ATOM 1962 P C A1962 5.260 130.364 303.506 1.00 0.00 P

ATOM 1963 P U A1963 9.243 132.530 299.192 1.00 0.00 P

ATOM 1964 P G A1964 12.160 135.921 298.035 1.00 0.00 P

ATOM 1965 P C A1965 15.635 137.614 301.898 1.00 0.00 P

ATOM 1966 P A A1966 20.394 139.357 302.101 1.00 0.00 P

ATOM . 1967 -R -C A1967. -20.257. 136.679. 307.147 .1.00. 0.00 P

ATOM 1968 P G A1968 25.305 134.800 308.039 1.00 0.00 P

Appendix 1 — 161 of 372 gggg8gggggg88888888^^ ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo gg88gg88ggg8^88gg8g88888888888888g8gggggggg rHτHrHrHrHrH^rHrHrHrHrHrHrHrHrHrHrHrHrHrHrH frτfooo^r rørv,oorMrHmr r H^eomrMoorM rvoo^ooιnooθu t or oσitocnrH^ c ^r ^ H ^r oor cni^ Hoor r tD corMi oc^ r ^oomrMi moorv.rvι oooθ Hr^rv.ooιoHr θι c mto^tor\ι^rM« rvθrMLn θ^^r θθ^cooot Mr ,^r rovo MoorMm HoιnocnrHtoτHr^ mmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmm

O 3SN3LΛc3oSM,m-ψS£oKm2NE'jKNcSogooLΛtkD3NSmg3okoS^gcn^Ξ^£o£oSto^m^oMcoN HOco nmmσimNismiDiΛHHNi NomHMmω

33333333333333333333333333^

ggggggggg88gggg888^888^^

OOOOOOOOOOOOOOPOOOOOOPPPOPPPPOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO g8g888ggg8888888g888888888888888888gg888888888888888888888888ggg8888888g88ggggggggg888g

HriiHHHHHriHHHHrlHHHHriHHHHHriHHHHHHHiHHrlriHHrlHiHr HrHrHrHrHrHrHrHrHrHrHrHrHrHrHrHrHrHrHτ-HrHrHrHrH rHrHrHrHrHrHrHτ-Hτ-lrHrHrHt-lrHrHrHrHr-lι-H

ATOM 2143 P c A2143 79.300 74.106 276.448 1.00 0.00 p

ATOM 2144 P U A2144 78.534 80.777 276.316 1.00 0.00 p

ATOM 2145 P C A2145 75.918 84.191 274.617 1.00 0.00 P

ATOM 2146 P c A2146 76.853 85.529 268.788 1.00 0.00 P

ATOM 2147 P G A2147 81.391 85.730 265.176 1.00 0.00 P

ATOM 2148 P G A2148 87.307 86.263 263.659 1.00 0.00 P

ATOM 2149 P G A2149 89.249 83.106 265.635 1.00 0.00 P

ATOM 2150 P u A2150 91.956 80.301 268.918 1.00 0.00 P

ATOM 2151 P G A2151 92.909 75.911 270.458 1.00 0.00 P

ATOM 2152 P G A2152 93.931 69.866 270.268 1.00 0.00 P

ATOM 2153 P G A2153 93.470 64.333 267.739 1.00 0.00 P

ATOM 2154 P G A2154 93.319 61.215 262.756 1.00 0.00 P

ATOM 2155 P G A2155 93.904 61.003 256.785 1.00 0.00 P

ATOM 2156 P G A2156 95.340 64.619 251.833 1.00 0.00 P

ATOM 2157 P G A2157 93.730 67.338 247.400 1.00 0.00 P

ATOM 2158 P A A2158 91.408 72.361 249.446 1.00 0.00 P

ATOM 2159 P G A2159 96.165 74.786 248.325 1.00 0.00 P

ATOM 2160 P G A2160 98.931 76.773 252.707 1.00 0.00 P

ATOM 2161 P C A2161 98.472 81.343 256.551 1.00 0.00 P

ATOM 2162 P G A2162 94.239 77.167 253.479 1.00 0.00 P

ATOM 2163 P C A2163 89.465 78.234 251.066 1.00 0.00 P

ATOM 2164 P c A2164 89.208 83.562 248.550 1.00 0.00 P

ATOM 2165 P G A2165 90.821 86.320 243.110 1.00 0.00 P

ATOM 2166 P G A2166 86.192 89.301 239.536 1.00 0.00 P

ATOM 2167 P u A2167 79.336 91.076 239.802 1.00 0.00 P

ATOM 2168 P G A2168 72.519 94.436 241.672 1.00 0.00 P

ATOM 2169 P A A2169 70.999 90.967 247.414 1.00 0.00 P

ATOM 2170 P A A2170 75.018 87.903 250.709 1.00 0.00 P

ATOM 2171 P A A2171 79.716 92.303 248.547 1.00 0.00 P

ATOM 2172 P U A2172 85.799 91.704 252.516 1.00 0.00 P

ATOM 2173 P A A21 3 92.449 92.974 253.443 1.00 0.00 P

ATOM 2174 P c A2174 97.417 95.182 258.915 1.00 0.00 P

ATOM 2175 P C A2175 98.188 99.752 261.963 1.00 0.00 P

ATOM 2176 P A A21 6 94.520 104.656 264.475 1.00 0.00 P

ATOM 2177 P C A2177 90.115 108.213 265.981 1.00 0.00 P

ATOM 2178 P C A2178 84.210 107.721 267.896 1.00 0.00 P

ATOM 2179 P C A2179 77.850 105.837 270.853 1.00 0.00 P

ATOM 2180 P U A2180 75.549 101.435 274.443 1.00 0.00 P

ATOM 2181 P G A2181 77.169 98.016 278.089 1.00 0.00 P

ATOM 2182 P G A2182 78.841 95.310 281.805 1.00 0.00 P

ATOM 2183 P C A2183 82.830 94.236 285.372 1.00 0.00 P

ATOM 2184 P G A2184 87.901 95.241 287.051 1.00 0.00 P

ATOM 2185 P C A2185 92.463 97.934 289.308 1.00 0.00 P

ATOM 2186 P G A2186 94.541 102.988 290.061 1.00 0.00 P

ATOM 2187 P G A2187 93.619 108.885 291.142 1.00 0.00 P

ATOM 2188 P C A2188 89.804 113.207 291.784 1.00 0.00 P

ATOM 2189 P U A2189 85.872 114.158 293.876 1.00 0.00 P

ATOM 2190 P G A2190 80.497 113.582 294.148 1.00 0.00 P

ATOM 2191 P G A2191 76.104 112.873 296.901 1.00 0.00 P

ATOM 2192 P G A2192 74.954 109.026 299.746 1.00 0.00 P

ATOM 2193 P G A2193 73.534 105.259 303.208 1.00 0.00 P

ATOM 2194 P G A2194 73.613 102.405 307.983 1.00 0.00 P

ATOM 2195 P C A2195 76.377 100.940 312.921 1.00 0.00 P

ATOM 2196 P C A2196 79.881 100.483 317.869 1.00 0.00 P

ATOM 2197 P u A2197 84.015 104.066 321.883 1.00 0.00 P

ATOM 2198 P A A2198 88.062 108.757 323.761 1.00 0.00 P

ATOM 2199 P A A2199 87.819 114.659 323.597 1.00 0.00 P

ATOM 2200 P C A2205 82.684 119.499 322.614 1.00 0.00 P

ATOM 2201 P C A2206 77.755 121.372 325.716 1.00 0.00 P

ATOM 2202 P C A2207 73.225 118.162 329.056 1.00 0.00 P

ATOM 2203 P U A2208 71.161 115.786 333.441 1.00 0.00 P

ATOM 2204 P C A2209 72.052 113.011 338.340 1.00 0.00 P

ATOM 2205 P G A2210 76.301 110.793 339.286 1.00 0.00 P

ATOM 2206 P G A2211 79.021 110.167 343.286 1.00 0.00 P

ATOM 2207 P A A2212 83.431 113.537 341.783 1.00 0.00 P

ATOM 2208 P U A2213 87.400 111.848 338.626 1.00 0.00 P

ATOM 2209 P G A2215 88.855 111.953 333.771 1.00 0.00 P

ATOM 2210 P G A2216 86.925 106.820 333.733 1.00 0.00 P

ATOM 2211 P G A2217 82.038 103.132 332.454 1.00 0.00 P

ATOM 2212 P G A2218 76.900 101.907 329.483 1.00 0.00 P

ATOM 2213 P G A2219 74.068 103.949 324.175 1.00 0.00 P

ATOM 2214 P G A2224 75.025 107.981 318.686 1.00 0.00 P

ATOM 2215 P A A2225 77.931 111.914 313.944 1.00 0.00 P

ATOM 2216 P C A2226 80.663 115.995 311.016 1.00 0.00 P

ATOM 2217 P A A2227 74.632 117.806 313.194 1.00 0.00 P

ATOM 2218 P G A2228 72.960 122.410 315.918 1.00 0.00 P

ATOM 2219 P C A2229 73.841 126.956 318.330 1.00 0.00 P

ATOM 2220 P G A2230 77.066 131.610 317.462 1.00 0.00 P

ATOM 2221 P C A2231 80.339 135.158 313.311 1.00 0.00 P

ATOM 2222 P U A2232 81.090 136.360 307.379 1.00 0.00 P

ATOM 2223 P U A2233 78.644 135.763 301.683 1.00 0.00 P

ATOM 2224 P G A2234 74.145 133.993 298.039 1.00 0.00 P

ATOM 2225 P G A2235 67.828 133.488 296.604 1.00 0.00 P

ATOM 2226 P C A2236 62.672 133.034 298.444 1.00 0.00 P

ATOM 2227 P G A2237 58.356 133.567 302.277 1.00 0.00 P

- "ATOM- -2228 p ^■ - G -A2238 - 56-.537 136.680 306.029 1.00 0.00 P

ATOM 2229 P G A2239 57.396 138.457 311.742 1.00 0.00 P

Appendix 1 — 164 of 372 ATOM 2230 P C A2240 56.666 144.687 314.901 1.00 0.00

ATOM 2231 P A A2241 61.048 149.329 313.868 1.00 0.00

ATOM 2232 P G A2242 61.713 154.241 311.807 1.00 0.00

ATOM 2233 P U A2243 62.775 158.259 306.669 1.00 0.00

ATOM 2234 P U A2244 58.878 157.446 300.856 1.00 0.00

ATOM 2235 P U A2245 54.363 158.796 296.441 1.00 0.00

ATOM 2236 P G A2246 50.321 161.289 293.790 1.00 0.00

ATOM 2237 P A A2247 47.570 166.491 294.023 1.00 0.00

ATOM 2238 P C A2248 44.358 170.134 290.256 1.00 0.00

ATOM 2239 P U A2249 40.266 172.366 288.263 1.00 0.00

ATOM 2240 P G A2250 35.445 172.651 287.598 1.00 0.00

ATOM 2241 P G A2251 33.853 173.059 292.149 1.00 0.00

ATOM 2242 P G A2252 35.210 168.789 294.932 1.00 0.00

ATOM 2243 P G A2253 34.442 162.425 294.873 1.00 0.00

ATOM 2244 P C A2254 37.761 158.013 292.537 1.00 0.00

ATOM 2245 P G A2255 36.564 155.872 286.805 1.00 0.00

ATOM 2246 P G A2256 37.620 158.046 281.299 1.00 0.00

ATOM 2247 P U A2257 42.154 160.734 279.199 1.00 0.00

ATOM 2248 P C A2258 46.885 162.738 279.046 1.00 0.00

ATOM 2249 P G A2259 52.942 165.702 278.514 1.00 0.00

ATOM 2250 P C A2260 53.586 166.168 272.213 1.00 0.00

ATOM 2251 P C A2261 52.633 166.926 266.331 1.00 0.00

ATOM 2252 P U A2262 48.556 169.111 261.797 1.00 0.00

ATOM 2253 P C A2263 43.212 172.098 259.131 1.00 0.00

ATOM 2254 P C A2264 38.173 175.817 259.927 1.00 0.00

ATOM 2255 P U A2265 35.690 178.480 264.804 1.00 0.00

ATOM 2256 P A A2266 38.657 183.995 266.278 1.00 0.00

ATOM 2257 P A A2267 39.841 184.725 261.430 1.00 0.00

ATOM 2258 P A A2268 38.902 189.033 261.003 1.00 0.00

ATOM 2259 P A A2269 43.119 188.037 259.597 1.00 0.00

ATOM 2260 P G A2270 47.322 184.241 259.718 1.00 0.00

ATOM 2261 P G A2271 50.082 182.289 264.159 1.00 0.00

ATOM 2262 P U A2272 49.005 180.141 268.501 1.00 0.00

ATOM 2263 P A A2273 45.274 178.720 272.322 1.00 0.00

ATOM 2264 P A A2274 42.859 175.520 276.615 1.00 0.00

ATOM 2265 P C A2275 39.803 172.349 278.940 1.00 0.00

ATOM 2266 P G A2276 35.720 173.650 276.835 1.00 0.00

ATOM 2267 P G A2277 32.857 170.095 273.047 1.00 0.00

ATOM 2268 P A A2278 30.842 167.342 268.800 1.00 0.00

ATOM 2269 P G A2279 32.146 163.260 265.432 1.00 0.00

ATOM 2270 P G A2280 37.137 159.260 264.416 1.00 0.00

ATOM 2271 P C A2281 43.383 156.780 263.991 1.00 0.00

ATOM 2272 P G A2282 48.835 155.491 265.022 1.00 0.00

ATOM 2273 P C A2283 54.018 152.211 266.606 1.00 0.00

ATOM 2274 P C A2284 53.697 148.352 259.779 1.00 0.00

ATOM 2275 P C A2285 54.999 144.953 253.918 1.00 0.00

ATOM 2276 P A A2286 57.716 145.996 249.859 1.00 0.00

ATOM 2277 P A A2287 61.034 145.148 246.701 1.00 0.00

ATOM 2278 P A A2288 61.251 150.626 245.324 1.00 0.00

ATOM 2279 P G A2289 62.651 153.362 241.442 1.00 0.00

ATOM 2280 P G A2290 64.661 159.101 241.548 1.00 0.00

ATOM 2281 P U A2291 64.437 162.732 235.968 1.00 0.00

ATOM 2282 P C A2292 63.615 162.098 229.896 1.00 0.00

ATOM 2283 P C A2293 59.116 159.408 225.627 1.00 0.00

ATOM 2284 P C A2294 52.985 158.155 224.276 1.00 0.00

ATOM 2285 P C A2295 46.514 157.455 228.341 1.00 0.00

ATOM 2286 P U A2296 40.058 158.427 230.801 1.00 0.00

ATOM 2287 P C A2297 37.441 156.178 235.140 1.00 0.00

ATOM 2288 P A A2298 34.133 156.604 238.329 1.00 0.00

ATOM 2289 P G A2299 29.343 156.807 239.475 1.00 0.00

ATOM 2290 P G A230O 24.096 156.910 236.717 1.00 0.00

ATOM 2291 P C A2301 21.084 156.390 231.854 1.00 0.00

ATOM 2292 P G A2302 19.984 153.661 226.818 1.00 0.00

ATOM 2293 P G A2303 20.100 149.776 223.800 1.00 0.00

ATOM 2294 P G A2304 22.060 143.999 223.018 1.00 0.00

ATOM 2295 P A A2305 24.284 137.999 222.861 1.00 0.00

ATOM 2296 P C A2306 22.542 135.155 228.477 1.00 0.00

ATOM 2297 P G A2307 22.999 134.250 233.413 1.00 0.00

ATOM 2298 P G A2308 22.310 138.811 237.583 1.00 0.00

ATOM 2299 P A A2309 21.711 145.298 240.384 1.00 0.00

ATOM 2300 P A A2310 24.687 146.916 236.961 1.00 0.00

ATOM 2301 P A A2311 28.348 145.840 237.287 1.00 0.00

ATOM 2302 P U A2312 33.992 144.811 236.480 1.00 0.00

ATOM 2303 P C A2313 36.144 143.321 231.488 1.00 0.00

ATOM 2304 P C A2314 36.646 147.145 226.265 1.00 0.00

ATOM 2305 P G A2315 35.591 151.297 222.388 1.00 0.00

ATOM 2306 P C A2316 34.338 156.467 221.097 1.00 0.00

ATOM 2307 P C A2317 32.118 161.740 222.138 1.00 0.00

ATOM 2308 P G A2318 31.351 164.993 227.137 1.00 0.00

ATOM 2309 P G A2319 34.133 167.139 231.246 1.00 0.00

ATOM 2310 P A A2320 36.005 168.749 236.614 1.00 0.00

ATOM 2311 P G A2321 34.468 166.700 242.476 1.00 0.00

ATOM 2312 P A A2322 35.978 160.767 244.027 1.00 0.00

ATOM 2313 P G A2323 39.845 155.840 243.907 1.00 0.00

ATOM 2314 P C A2324 44.600 154.351 246.213 1.00 0.00

^{• • •} ATOM -2315 p- G- A-2325 - - 48.-801 155.909 249.057 1.00 0.00

ATOM 2316 P C A2326 45.457 154.645 253.046 1.00 0.00

Appendix 1 — 165 of 372 )

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8888i?8888gg8ggggg8g888888888ggggggggggggggggggg

OOOOOOOOOOOOOOPPPPPPPPPPPOOOOOOOOOOOOOOOOOOOPPPOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOPPPPP

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^■υ^*u-u-u-υ-O-α"U"u^* 'u-α-α^,u-uτj"O"U"σ-o'O^,υ'u^*O-o-α-α-O^,O^,O-O-O-υ'ϋ

ATOM 2404 P G A2414 85.537 154.983 277.827 1.00 0.00 P

ATOM 2405 P G A2415 84.199 160.403 274.232 1.00 0.00 P

ATOM 2406 P C A2416 82.576 161.496 269.222 1.00 0.00 P

ATOM 2407 P C A2417 79.783 159.017 264.407 1.00 0.00 P

ATOM 2408 P A A2418 75.771 155.437 263.483 1.00 0.00 P

ATOM 2409 P U A2419 70.894 152.393 266.184 1.00 0.00 P

ATOM 2410 P C A2420 68.295 148.088 270.355 1.00 0.00 P

ATOM 2411 P G A2421 62.599 148.332 273.786 1.00 0.00 P

ATOM 2412 P A A2422 57.185 150.746 276.318 1.00 0.00 P ATOM 2413 P U A2423 52.911 153.028 279.127 1.00 0.00 P

ATOM 2414 P C A2424 55.667 158.579 281.596 1.00 0.00 P

ATOM 2415 P A A2425 49.848 159.793 282.296 1.00 0.00 P

ATOM 2416 P A A2426 54.268 164.228 281.658 1.00 0.00 P

ATOM 2417 P C A2427 57.660 167.004 279.681 1.00 0.00 P

ATOM 2418 P G A2428 60.685 164.679 279.318 1.00 0.00 P

ATOM 2419 P G A2429 64.506 162.054 277.656 1.00 0.00 P

ATOM 2420 P A A2430 61.741 157.696 279.270 1.00 0.00 P

ATOM 2421 P U A2431 59.395 160.470 284.347 1.00 0.00 P

ATOM 2422 P A A2432 61.171 160.802 290.978 1.00 0.00 P ATOM 2423 P A A2433 64.064 156.797 289.974 1.00 0.00 P

ATOM 2424 P A A2434 60.614 151.846 292.183 1.00 0.00 P

ATOM 2425 P A A2435 54.267 150.341 293.207 1.00 0.00 P

ATOM 2426 P G A2436 48.533 151.639 295.464 1.00 0.00 P

ATOM 2427 P U A2437 43.682 152.057 300.664 1.00 0.00 P

ATOM 2428 P U A2438 39.696 153.866 305.209 1.00 0.00 P

ATOM 2429 P A A2439 38.946 156.561 309.848 1.00 0.00 P

ATOM 2430 P C A2440 39.579 157.450 316.119 1.00 0.00 P

ATOM 2431 P C A2441 40.021 163.319 316.304 1.00 0.00 P

ATOM 2432 P C A2442 44.372 165.839 317.314 1.00 0.00 P

ATOM 2433 P C A2443 48.227 169.523 315.984 1.00 0.00 P

ATOM 2434 P G A2444 50.413 174.038 313.820 1.00 0.00 P

ATOM 2435 P G A2445 51.190 178.502 310.301 1.00 0.00 P

ATOM 2436 P G A2446 46.447 180.484 305.399 1.00 0.00 P

ATOM 2437 P G A2447 42.209 182.651 303.899 1.00 0.00 P

ATOM 2438 P A A2448 38.110 182.470 299.541 1.00 0.00 P

ATOM 2439 P U A2449 35.117 176.779 298.020 1.00 0.00 P

ATOM 2440 P A A2450 33.822 171.131 298.014 1.00 0.00 P

ATOM 2441 P A A2451 29.651 170.767 301.573 1.00 0.00 P

ATOM 2442 P C A2452 25.486 171.605 303.169 1.00 0.00 P

ATOM 2443 P A A2453 21.548 174.856 304.733 1.00 0.00 P

ATOM 2444 P G A2454 19.448 179.812 302.966 1.00 0.00 P

ATOM 2445 P G A2455 20.570 186.482 300.132 1.00 0.00 P

ATOM 2446 P C A2456 20.042 188.245 293.748 1.00 0.00 P

ATOM 2447 P U A2457 18.804 186.378 288.932 1.00 0.00 P

ATOM 2448 P G A2458 15.509 181.235 288.967 1.00 0.00 P

ATOM 2449 P A A2459 15.397 177.987 284.898 1.00 0.00 P

ATOM 2450 P U A2460 12.428 174.286 283.812 1.00 0.00 P

ATOM 2451 P C A2461 8.725 170.484 288.016 1.00 0.00 P

ATOM 2452 P U A2462 4.922 171.418 292.266 1.00 0.00 P

ATOM 2453 P C A2463 0.061 174.706 293.369 1.00 0.00 P

ATOM 2454 P C A2464 -4.001 178.949 291.991 1.00 0.00 P

ATOM 2455 P C A2465 -4.541 183.700 287.082 1.00 0.00 P

ATOM 2456 P C A2466 -5.789 185.737 281.279 1.00 0.00 P

ATOM 2457 P C A2467 -7.815 184.741 275.332 1.00 0.00 P

ATOM 2458 P G A2468 -10.578 182.423 271.286 1.00 0.00 P

ATOM 2459 P A A2469 -12.278 176.865 270.988 1.00 0.00 P

ATOM 2460 P G A2470 -12.246 170.532 268.633 1.00 0.00 P

ATOM 2461 P C A2471 -16.455 166.798 272.146 1.00 0.00 P

ATOM 2462 P G A2472 -20.348 165.038 278.099 1.00 0.00 P

ATOM 2463 P U A2473 -26.221 165.742 278.538 1.00 0.00 P

ATOM 2464 P C A2474 -24.936 167.090 273.912 1.00 0.00 P

ATOM 2465 P C A2475 -26.157 172.786 272.582 1.00 0.00 P

ATOM 2466 P A A2476 -21.708 176.336 272.049 1.00 0.00 P

ATOM 2467 P C A2477 -19.770 177.717 276.746 1.00 0.00 P

ATOM 2468 P A A2478 -19.775 179.026 282.697 1.00 0.00 P

ATOM 2469 P G A2479 -18.584 177.105 287.137 1.00 0.00 P

ATOM 2470 P C A2480 -14.492 173.177 287.960 1.00 0.00 P

ATOM 2471 P G A2481 -10.736 171.787 284.409 1.00 0.00 P

ATOM 2472 P G A2482 -6.697 172.259 280.336 1.00 0.00 P

ATOM 2473 P C A2483 -4.848 169.596 275.953 1.00 0.00 P

ATOM 2474 P G A2484 1.404 170.513 273.699 1.00 0.00 P

ATOM 2475 P G A2485 5.650 175.739 273.714 1.00 0.00 P

ATOM 2476 P G A2486 6.675 182.614 275.872 1.00 0.00 P

ATOM 2477 P G A2487 7.575 186.874 279.980 1.00 0.00 P

ATOM 2478 P A A2488 7.684 188.290 286.479 1.00 0.00 P

ATOM 2479 P G A2489 7.123 187.820 292.347 1.00 0.00 P

ATOM 2480 P G A2490 9.562 186.338 297.543 1.00 0.00 P

ATOM 2481 P U A2491 12.262 182.234 300.898 1.00 0.00 P

ATOM 2482 P U A2492 12.405 177.183 300.741 1.00 0.00 P

ATOM 2483 P U A2493 14.120 172.054 299.242 1.00 0.00 P

ATOM 2484 P G A2494 17.586 169.316 296.449 1.00 0.00 P

ATOM 2485 P G A2495 22.195 170.394 291.494 1.00 0.00 P

ATOM 2486 P C A2496 26.990 173.184 289.318 1.00 0.00 P

ATOM 2487 P A A2497 30.444 177.221 290.578 1.00 0.00 P

ATOM 2488 P C A2498 33.212 182.272 294.568 1.00 0.00 P

ATOM 2489 P C A2499 33.157 185.373 298.082 1.00 0.00 P

ATOM 2490^{' "}P U A2500 ^° 35.065 186.436 3027436 1.00 0.00 P

Appendix 1 — 167 of 372 ggggg8888gggggggggggggg^

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ATOM 2578 G A2588 36.629 153.104 318.610 00 0.00 ATOM 2579 A A2589 36.369 147.274 319.659 00 0.00 ATOM 2580 A A2590 33.104 142.453 318.265 00 0.00 ATOM 2581 C A2591 27.319 142.267 314.922 00 0.00 ATOM 2582 G A2592 24.902 140.108 310.100 00 0.00 ATOM 2583 U A2593 25.645 141.143 303.313 1.00 0.00 ATOM 2584 C A2594 30.002 141.313 299.764 1.00 0.00 ATOM 2585 G A2595 35.086 141.393 297.792 1.00 0.00 ATOM 2586 U A2596 40.101140.516 298.504 00 0.00 ATOM 2587 G A2597 40.909 139.893 303.890 00 0.00 ATOM 2588 A2598 42.250 143.479 308.804 00 0.00 ATOM 2589 A2599 42.163 149.423 311.450 00 0.00 ATOM 2590 A2600 38.337 152.346 308.562 00 00 ATOM 2591 A2601 32.993 153.898 305.630 00 00 ATOM 2592 A2602 27.342 156.263 305.342 00 00 ATOM 2593 A2603 22.832 154.107 302.653 1.00 0.00 ATOM 2594 U A2604 19.910 152.158 308.047 1.00 0.00 ATOM 2595 U A2605 18.740 149.948 313.978 1.00 0.00 ATOM 2596 C A2606 19.182 151.097 320.077 1.00 0.00 ATOM 2597 G A2607 21.509 152.920 323.946 1.00 0.00 ATOM 2598 G A2608 25.723 157.138 326.421 1.00 0.00 ATOM 2599 U A2609 25.647 161.486 326.773 1.00 0.00 ATOM 2600 C A2610 27.510 166.526 327.920 1.00 0.00 ATOM 2601 U A2611 26.039 172.227 328.028 1.00 0.00 ATOM 2602 C A2612 28.147 175.734 331.997 1.00 0.00 ATOM 2603 U A2613 26.835 180.347 335.002 1.00 0.00 ATOM 2604 A A2614 27.429 186.030 334.270 1.00 0.00 ATOM 2605 U A2615 27.167 192.752 334.020 1.00 0.00 ATOM 2606 A2616 28.382 197.418 330.719 1.00 0.00 ATOM 2607 A2617 26.370 200.378 326.386 1.00 0.00 ATOM 2608 A2618 22.139 199.943 322.235 1.00 0.00 ATOM 2609 A2619 16.906 198.639 322.001 1.00 0.00 ATOM 2610 A2620 11.128 197.691 325.097 1.00 0.00 ATOM 2611 A2621 6.888 196.859 329.791 1.00 0.00 ATOM 2612 A2622 7.468 200.064 336.458 1.00 0.00 ATOM 2613 A2623 9.594 204.562 340.572 1.00 0.00 ATOM 2614 A2624 13.652 208.878 341.875 1.00 0.00 ATOM 2615 A2625 18.044 212.909 342.426 1.00 0.00 ATOM 2616 A2626 20.591 218.133 338.632 1.00 0.00 ATOM 2617 A2627 17.379 222.216 335.405 1.00 0.00 ATOM 2618 A2628 14.146 225.578 332.859 1.00 0.00 ATOM 2619 A2629 8.610 225.732 331.398 1.00 0.00 ATOM 2620 A2630 9.385 231.211 332.798 1.00 0.00 ATOM 2621 A2631 10.259 231.492 338.549 1.00 0.00 ATOM 2622 A2632 9.904 228.305 343.258 1.00 0.00 ATOM 2623 A2633 7.499 224.911 346.081 1.00 0.00 ATOM 2624 A2634 4.119 221.015 348.247 1.00 0.00 ATOM 2625 A2635 -1.380 218.028 346.333 1.00 0.00 ATOM 2626 U A2636 -5.398 215.362 343.830 1.00 0.00 ATOM 2627 U A2637 -8.872 215.592 338.029 1.00 0.00 ATOM 2628 G A2638 -8.607 215.559 330.712 1.00 0.00 ATOM 2629 A2639 -5.997 213.398 324.147 1.00 0.00 ATOM 2630 A2640 -2.293 213.859 317.790 1.00 0.00 ATOM 2631 A2641 0.840 208.180 317.737 1.00 0.00 ATOM 2632 A2642 1.457 201.615 319.991 1.00 0.00 ATOM 2633 A2643 -0.896 196.274 321.692 1.00 0.00 ATOM 2634 A2644 -7.657 193.305 321.775 1.00 0.00 ATOM 2635 A2645 -12.419 192.383 319.460 1.00 0.00 ATOM 2636 A2646 -14.283 188.017 317.388 1.00 0.00 ATOM 2637 U A2647 -16.591 183.673 313.541 1.00 0.00 ATOM 2638 C A2648 -20.716 178.957 314.289 1.00 0.00 ATOM 2639 U A2649 -24.966 174.961 316.923 1.00 0.00 ATOM 2640 U A2650 -30.804 174.140 318.109 1.00 0.00 ATOM 2641 C A2651 -35.754 175.660 319.481 1.00 0.00 ATOM 2642 C A2652 -39.628 178.511 319.886 1.00 0.00 ATOM 2643 U A2653 -42.266 181.229 315.764 1.00 0.00 ATOM 2644 A A2654 -43.855 183.227 310.643 1.00 0.00 ATOM 2645 G A2655 -44.058 177.274 313.254 1.00 0.00 ATOM 2646 U A2656 -43.223 179.659 307.077 1.00 0.00 ATOM 2647 A A2657 -42.163 181.168 301.738 1.00 0.00 ATOM 2648 A2658 -43.186 178.650 296.112 1.00 0.00 ATOM 2649 A2659 -42.448 173.966 292.970 1.00 0.00 ATOM 2650 A2660 -43.773 168.876 293.763 1.00 0.00 ATOM 2651 A2661 -44.704 168.582 299.929 1.00 0.00 ATOM 2652 A2662 -40.252 165.366 300.293 1.00 0.00 ATOM 2653 A2663 -37.277 165.665 305.021 1.00 0.00 ATOM 2654 A2664 -35.431 170.521 303.872 1.00 0.00 ATOM 2655 A2665 -33.862 175.849 306.518 1.00 0.00 ATOM 2656 A2666 -34.009 181.806 306.223 1.00 0.00 ATOM 2657 A2667 -33.216 186.443 306.603 1.00 0.00 ATOM 2658 A2668 -30.908 190.608 309.272 1.00 0.00 ATOM 2659 A2669 -31.579 192.067 314.307 1.00 0.00 ATOM 2660 A2670 -32.661 191.939 320.079 1.00 0.00 ATOM 2661 A2671 -31.582 188.423 325.335 1.00 0.00 ATOM 2662 A2672 -29.331184.712 328.970 1.00 0.00 ATOM 2663 A2673 -.24.820.180.155 -329.949 1.00 0.00 ATOM 2664 A2674 -20.220 176.490 329.256 1.00 0.00

Appendix 1 — 169 of372 αL Lt_L α.C_Lθ-Q-Q-Q-α-Q-α.Q.α.α.o. iα.α-0-θ-α-L^α-Q-CLQ.θ-L Q.Q-θ-L^ o

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ATOM 2926 P u B 34 50.295 148.284 202.424 1.00 0.00 P

ATOM 2927 P u B 35 55.813 145.204 204.660 1.00 0.00 P

ATOM 2928 P c B 36 61.348 145.135 207.563 1.00 0.00 P

ATOM 2929 P c B 37 64.427 148.372 211.606 1.00 0.00 P

ATOM 2930 P c B 38 63.920 149.912 216.602 1.00 0.00 P

ATOM 2931 P A B 39 59.111 149.726 219.971 1.00 0.00 P

ATOM 2932 P u B 40 53.929 147.878 221.726 1.00 0.00 P

ATOM 2933 P u B 41 47.346 146.992 223.506 1.00 0.00 P

ATOM 2934 P c B 42 49.494 140.880 222.941 1.00 0.00 P

ATOM 2935 P c B 43 48.878 142.486 217.234 1.00 0.00 P

ATOM 2936 P G B 44 48.268 145.929 212.490 1.00 0.00 P

ATOM 2937 P A B 45 46.037 151.085 210.871 1.00 0.00 P

ATOM 2938 P A B 46 45.336 156.262 212.688 1.00 0.00 P

ATOM 2939 P c B 47 48.509 159.328 216.079 1.00 0.00 P

ATOM 2940 P A B 48 54.068 159.654 217.018 1.00 0.00 P

ATOM 2941 P c B 49 58.861 159.213 213.050 1.00 0.00 P

ATOM 2942 P G B 50 60.925 158.953 207.229 1.00 0.00 P

ATOM 2943 P G B 51 59.872 159.953 201.814 1.00 0.00 P

ATOM 2944 P A B 52 56.403 161.279 196.540 1.00 0.00 P

ATOM 2945 P A B 53 51.389 161.327 192.520 1.00 0.00 P

ATOM 2946 P G B 54 46.188 161.470 191.712 1.00 0.00 P

ATOM 2947 P u B 55 40.282 164.856 192.545 1.00 0.00 P

ATOM 2948 P G B 56 35.663 167.600 195.435 1.00 0.00 P

ATOM 2949 P A B 57 31.515 168.672 200.721 1.00 0.00 P

ATOM 2950 P A B 58 30.682 168.047 207.670 1.00 0.00 P

ATOM 2951 P A B 59 35.192 168.559 212.990 1.00 0.00 P

ATOM 2952 P C B 60 39.982 171.994 215.137 1.00 0.00 P

ATOM 2953 P G B 61 41.908 177.364 214.630 1.00 0.00 P

ATOM 2954 P C B 62 40.703 182.760 212.479 1.00 0.00 P

ATOM 2955 P G B 63 36.603 186.415 211.146 1.00 0.00 P

ATOM 2956 P C B 64 30.992 188.004 211.941 1.00 0.00 P

ATOM 2957 P C B 65 25.549 186.519 214.706 1.00 0.00 P

ATOM 2958 P A B 66 21.032 185.237 218.225 1.00 0.00 P

ATOM 2959 P G B 67 18.025 182.931 223.211 1.00 0.00 P

ATOM 2960 P C B 68 18.919 178.224 227.467 1.00 0.00 P

ATOM 2961 P G B 69 24.160 178.401 232.140 1.00 0.00 P

ATOM 2962 P C B 70 31.336 180.185 234.274 1.00 0.00 P

ATOM 2963 P C B 71 34.575 185.246 234.207 1.00 0.00 P

ATOM 2964 P G B 72 33.396 191.015 236.391 1.00 0.00 P

ATOM 2965 P A B 73 30.926 195.926 237.745 1.00 0.00 P

ATOM 2966 P U B 74 28.554 201.234 238.510 1.00 0.00 P

ATOM 2967 P G B 75 25.614 204.844 240.765 1.00 0.00 P

ATOM 2968 P G B 76 22.563 205.632 245.858 1.00 0.00 P

ATOM 2969 P U B 77 20.773 203.526 251.030 1.00 0.00 P

ATOM 2970 P A B 78 20.531 198.986 254.531 1.00 0.00 P

ATOM 2971 P C B 79 22.721 195.441 257.897 1.00 0.00 P

ATOM 2972 P U B 80 27.795 194.945 261.099 1.00 0.00 P

ATOM 2973 P G B 81 33.218 197.414 262.989 1.00 0.00 P

ATOM 2974 P G B 82 35.974 200.544 266.733 1.00 0.00 P

ATOM 2975 P G B 83 35.660 204.541 270.232 1.00 0.00 P

ATOM 2976 P C B 84 32.242 208.046 272.842 1.00 0.00 P

ATOM 2977 P G B 85 26.791 208.356 275.507 1.00 0.00 P

ATOM 2978 P G B 86 21.029 206.996 277.269 1.00 0.00 P

ATOM 2979 P G B 87 15.008 203.425 277.587 1.00 0.00 P

ATOM 2980 P C B 88 13.375 198.739 279.762 1.00 0.00 P

ATOM 2981 P G B 89 18.431 195.616 278.872 1.00 0.00 P

ATOM 2982 P A B 89A 19.904 190.895 274.804 1.00 0.00 P

ATOM 2983 P C B 90 19.614 189.208 269.416 1.00 0.00 P

ATOM 2984 P C B 91 17.302 194.369 265.832 1.00 0.00 P

ATOM 2985 P G B 92 18.123 199.490 263.250 1.00 0.00 P

ATOM 2986 P C B 93 18.888 205.924 261.967 1.00 0.00 P

ATOM 2987 P C B 94 22.076 210.963 261.518 1.00 0.00 P

ATOM 2988 P U B 95 26.803 212.741 259.766 1.00 0.00 P

ATOM 2989 P G B 96 31.517 211.858 256.903 1.00 0.00 P

ATOM 2990 P G B 97 34.845 208.729 253.525 1.00 0.00 P

ATOM 2991 P G B 98 35.207 203.836 250.278 1.00 0.00 P

ATOM 2992 P A B 99 32.284 199.734 247.071 1.00 0.00 P

ATOM 2993 P G B 100 31.333 194.103 246.013 1.00 0.00 P

ATOM 2994 P A B 101 29.087 189.537 245.925 1.00 0.00 P

ATOM 2995 P G B 102 24.451 187.266 243.796 1.00 0.00 P

ATOM 2996 P U B 103 20.003 188.696 239.820 1.00 0.00 P

ATOM 2997 P A B 104 18.109 191.842 235.068 1.00 0.00 P

ATOM 2998 P G B 105 19.083 191.992 230.234 1.00 0.00 P

ATOM 2999 P G B 106 22.854 193.354 225.940 1.00 0.00 P

ATOM 3000 P U B 107 28.527 192.332 223.929 1.00 0.00 P

ATOM 3001 P C B 108 31.400 188.655 221.465 1.00 0.00 P

ATOM 3002 P G B 109 36.207 186.869 220.388 1.00 0.00 P

ATOM 3003 P G B 110 40.021 190.788 218.772 1.00 0.00 P

ATOM 3004 P U B 111 44.730 192.599 218.027 1.00 0.00 P

ATOM 3005 P G B 112 50.744 192.861 218.759 1.00 0.00 P

ATOM 3006 P C B 113 57.395 191.097 217.190 1.00 0.00 P

ATOM 3007 P G B 114 60.858 186.618 212.633 1.00 0.00 P

ATOM 3008 P G B 115 62.632 183.077 208.778 1.00 0.00 P

ATOM 3009 P G B 116 61.303 181.249 203.723 1.00 0.00 P

ATOM 3010 P G B 117 58.376 180.545 198.988 1.00 0.00 P

ATOM ^{■ •} 3011 p ^• G B 118 " ^• 54.186- 182.741 195.-209 ^■ 1.-00 o.oo P

ATOM 3012 P A B 119 51.214 188.031 193.787 1.00 0.00 P

Appendix 1 — 173 of 372 uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu o

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3 ro3roSroSroSroSroSro3roSroSro3ro3ro3ro3ro3ro3ro3ro3ro3ro3ro3ro3ro3ro3ro3ro3ro3ro3c^3ro3ro3ro3ro3ro3ro3ro3ro3ro3ro3r^333333333333333333333333333333355555555553333333

ATOM 3187 CA LYS C 177 105.659 104.919 248.585 1.00 0.00 c

ATOM 3188 CA ALA C 178 108.011 103.136 250.995 1.00 0.00 c

ATOM 3189 CA SER C 179 110.829 103.190 248.447 1.00 0.00 c

ATOM 3190 CA PHE C 180 110.957 107.018 248.318 1.00 0.00 c

ATOM 3191 CA PRO C 181 114.150 108.597 249.701 1.00 0.00 c

ATOM 3192 CA PRO C 182 113.358 109.738 253.304 1.00 0.00 c

ATOM 3193 CA GLU C 183 113.839 113.460 252.570 1.00 0.00 c

ATOM 3194 CA LYS C 184 111.208 113.384 249.811 1.00 0.00 c

ATOM 3195 CA LEU C 185 108.852 111.476 252.067 1.00 0.00 c

ATOM 3196 CA ALA C 186 109.521 114.011 254.794 1.00 0.00 c

ATOM 3197 CA ASP C 187 108.839 116.889 252.369 1.00 0.00 c

ATOM 3198 CA ASN C 188 105.504 115.371 251.284 1.00 0.00 c

ATOM 3199 CA ILE C 189 104.371 114.715 254.910 1.00 0.00 c

ATOM 3200 CA ARG C 190 105.075 118.350 255.909 1.00 0.00 c

ATOM 3201 CA ALA C 191 103.239 119.535 252.778 1.00 0.00 c

ATOM 3202 CA PHE C 192 100.084 117.605 253.738 1.00 0.00 c

ATOM 3203 CA ILE C 193 100.148 118.945 257.332 1.00 0.00 c

ATOM 3204 CA ARG C 194 100.586 122.577 256.126 1.00 0.00 c

ATOM 3205 CA ALA c 195 97.658 122.119 253.706 1.00 0.00 c

ATOM 3206 CA LEU c 196 95.483 120.547 256.360 1.00 0.00 c

ATOM 3207 CA GLU c 197 96.081 123.415 258.895 1.00 0.00 c

ATOM 3208 CA ALA c 198 95.249 126.063 256.295 1.00 0.00 c

ATOM 3209 CA HIS c 199 91.846 124.291 256.076 1.00 0.00 c

ATOM 3210 CA LYS c 200 90.943 124.494 259.770 1.00 0.00 c

ATOM 3211 CA PRO c 201 87.239 125.517 259.828 1.00 0.00 c

ATOM 3212 CA GLU c 202 86.278 128.975 261.204 1.00 0.00 c

ATOM 3213 CA GLY c 203 84.357 127.851 264.252 1.00 0.00 c

ATOM 3214 CA ALA c 204 86.349 124.719 265.079 1.00 0.00 c

ATOM 3215 CA LYS c 205 87.179 125.211 268.736 1.00 0.00 c

ATOM 3216 CA GLY c 206 89.998 123.671 270.677 1.00 0.00 c

ATOM 3217 CA THR c 207 92.892 121.703 269.263 1.00 0.00 c

ATOM 3218 CA PHE c 208 92.495 120.963 265.540 1.00 0.00 c

ATOM 3219 CA LEU c 209 95.159 118.255 265.050 1.00 0.00 c

ATOM 3220 CA ARG c 210 94.641 116.072 268.152 1.00 0.00 c

ATOM 3221 CA SER c 211 97.083 113.369 267.053 1.00 0.00 c

ATOM 3222 CA VAL c 212 98.842 112.648 263.756 1.00 0.00 c

ATOM 3223 CA TYR c 213 100.225 109.327 262.408 1.00 0.00 c

ATOM 3224 CA VAL c 214 102.264 108.002 259.512 1.00 0.00 c

ATOM 3225 CA THR c 215 101.525 104.399 258.435 1.00 0.00 c

ATOM 3226 CA THR c 216 101.972 101.852 255.651 1.00 0.00 c

ATOM 3227 CA THR c 217 99.439 99.466 254.069 1.00 0.00 c

ATOM 3228 CA MET c 218 99.480 96.853 256.837 1.00 0.00 c

ATOM 3229 CA GLY c 219 101.969 98.046 259.453 1.00 0.00 c

ATOM 3230 CA PRO c 220 102.079 99.678 262.923 1.00 0.00 c

ATOM 3231 CA SER c 221 101.414 103.412 263.114 1.00 0.00 c

ATOM 3232 CA VAL c 222 104.071 105.888 264.152 1.00 0.00 c

ATOM 3233 CA ARG c 223 102.868 108.968 266.051 1.00 0.00 c

ATOM 3234 CA ILE c 224 104.471 112.202 264.844 1.00 0.00 c

ATOM 3235 CA ASN c 225 104.948 115.792 265.893 1.00 0.00 c

ATOM 3236 CA PRO c 226 103.096 117.832 263.192 1.00 0.00 c

ATOM 3237 CA HIS c 227 105.269 120.826 263.937 1.00 0.00 c

ATOM 3238 CA SER c 228 108.670 119.294 263.191 1.00 0.00 c

TER 3239 SER c 228

ATOM 3240 CA GLN D 60 51.892 122.772 350.656 1.00 0.00 c

ATOM 3241 CA TYR D 61 53.424 121.379 347.422 1.00 0.00 c

ATOM 3242 CA ARG D 62 55.140 118.169 348.526 1.00 0.00 c

ATOM 3243 CA ILE D 63 58.474 116.963 347.219 1.00 0.00 c

ATOM 3244 CA ILE D 64 58.034 113.980 344.900 1.00 0.00 c

ATOM 3245 CA ASP D 65 60.667 111.379 344.180 1.00 0.00 c

ATOM 3246 CA PHE D 66 - 60.810 110.800 340.401 1.00 0.00 c

ATOM 3247 CA LYS D 67 64.344 109.383 340.644 1.00 0.00 c

ATOM 3248 CA ARG D 68 63.339 106.194 342.442 1.00 0.00 c

ATOM 3249 CA ASP D 69 66.985 105.525 343.267 1.00 0.00 c

ATOM 3250 CA LYS D 70 66.854 103.796 346.683 1.00 0.00 c

ATOM 3251 CA ASP D 71 67.882 100.464 345.177 1.00 0.00 c

ATOM 3252 CA GLY D 72 67.862 97.487 347.500 1.00 0.00 c

ATOM 3253 CA ILE D 73 66.153 99.308 350.329 1.00 0.00 c

ATOM 3254 CA PRO D 74 62.631 98.008 351.074 1.00 0.00 c

ATOM 3255 CA GLY D 75 59.938 100.591 351.489 1.00 0.00 c

ATOM 3256 CA ARG D 76 56.376 100.509 352.677 1.00 0.00 c

ATOM 3257 CA VAL D 77 53.369 102.460 351.568 1.00 0.00 c

ATOM 3258 CA ALA D 78 52.419 104.466 354.652 1.00 0.00 c

ATOM 3259 CA THR D 79 49.576 106.489 353.161 1.00 0.00 c

ATOM 3260 CA ILE D 80 47.899 107.548 349.921 1.00 0.00 c

ATOM 3261 CA GLU D 81 46.645 111.119 349.525 1.00 0.00 c

ATOM 3262 CA TYR D 82 45.545 113.531 346.824 1.00 0.00 c

ATOM 3263 CA ASP D 83 47.911 116.205 345.637 1.00 0.00 c

ATOM 3264 CA PRO D 84 46.011 119.240 344.217 1.00 0.00 c

ATOM 3265 CA ASN D 85 49.175 120.681 342.712 1.00 0.00 c

ATOM 3266 CA ARG D 86 49.707 117.588 340.632 1.00 0.00 c

ATOM 3267 CA SER D 87 46.023 116.611 340.373 1.00 0.00 c

ATOM 3268 CA ALA D 88 46.822 112.945 341.162 1.00 0.00 c

ATOM 3269 CA ASN D 89 47.343 110.675 344.137 1.00 0.00 c

ATOM 3270 CA ILE D 90 50.717 110.449 345.880 1.00 0.00 c

ATOM 3271 CA ALA D 91 51.975 107.965 348.445 1.00 0.00 c

ATOM. .3272 -CA LEU D _92 . - .5.4.234. 108..473 351.436 1.00. .0.00 . -C

ATOM 3273 CA ILE D 93 56.835 105.726 351.509 1.00 0.00 c

Appendix 1 — 176 of 372 ATOM 3274 CA ASN D 94 58.681104.708 354.666 1.00 0.00 c

ATOM 3275 CA TYR D 95 61.991 103.091 353.853 1.00 0.00 c

ATOM 3276 CA ALA D 96 63.672 100.560 356.152 1.00 0.00 c

ATOM 3277 CA ASP D 97 66.733 102.781 356.460 1.00 0.00 c

ATOM 3278 CA GLY D 98 64.381 105.353 357.943 1.00 0.00 c

ATOM 3279 CA GLU D 99 64.167 107.691 354.980 1.00 0.00 c

ATOM 3280 CA LYS D 100 60.816 108.934 353.740 1.00 0.00 c

ATOM 3281 CA ARG D 101 59.736 110.020 350.292 1.00 0.00 c

ATOM 3282 CA TYR D 102 56.583 110.578 348.292 1.00 0.00 c

ATOM 3283 CA ILE D 103 55.999 108.968 344.899 1.00 0.00 c

ATOM 3284 CA ILE D 104 53.173 109.235 342.413 1.00 0.00 c

ATOM 3285 CA ALA D 105 50.588 106.698 343.493 1.00 0.00 c

ATOM 3286 CA PRO D 106 49.708 104.151 340.818 1.00 0.00 c

ATOM 3287 CA LYS D 107 46.217 102.848 340.225 1.00 0.00 c

ATOM 3288 CA ASN D 108 45.441 100.201 342.843 1.00 0.00 c

ATOM 3289 CA LEU D 109 48.465 100.874 345.073 1.00 0.00 c

ATOM 3290 CA LYS D 110 47.306 100.497 348.650 1.00 0.00 c

ATOM 3291 CA VAL D 111 48.471 101.218 352.172 1.00 0.00 c

ATOM 3292 CA GLY D 112 50.593 98.324 353.360 1.00 0.00 c

ATOM 3293 CA MET D 113 54.830 98.773 350.925 1.00 0.00 c

ATOM 3294 CA GLU D 114 55.914 96.998 349.827 1.00 0.00 c

ATOM 3295 CA ILE D 115 57.843 99.001 347.253 1.00 0.00 c

ATOM 3296 CA MET D 116 63.555 99.357 345.816 1.00 0.00 c

ATOM 3297 CA SER D 117 63.380 99.729 342.941 1.00 0.00 c

ATOM 3298 CA GLY D 118 66.331 98.475 340.931 1.00 0.00 c

ATOM 3299 CA PRO D 119 67.225 95.369 338.804 1.00 0.00 c

ATOM 3300 CA ASP D 120 65.972 92.947 341.453 1.00 0.00 c

ATOM 3301 CA ALA D 121 62.546 94.275 342.319 1.00 0.00 c

ATOM 3302 CA ASP D 122 59.572 92.052 341.517 1.00 0.00 c

ATOM 3303 CA ILE D 123 57.124 93.220 338.851 1.00 0.00 c

ATOM 3304 CA LYS D 124 54.428 94.949 340.878 1.00 0.00 c

ATOM 3305 CA ILE D 125 52.868 98.375 340.842 1.00 0.00 c

ATOM 3306 CA GLY D 126 54.956 101.064 342.482 1.00 0.00 c

ATOM 3307 CA ASN D 127 58.190 99.242 341.805 1.00 0.00 c

ATOM 3308 CA ALA D 128 60.714 100.981 339.573 1.00 0.00 c

ATOM 3309 CA LEU D 129 63.243 99.136 337.400 1.00 0.00 c

ATOM 3310 CA PRO D 130 65.450 99.631 334.338 1.00 0.00 c

ATOM 3311 CA LEU D 131 63.257 99.012 331.285 1.00 0.00 c

ATOM 3312 CA GLU D 132 65.501 96.091 330.255 1.00 0.00 c

ATOM 3313 CA ASN D 133 64.327 94.283 333.402 1.00 0.00 c

ATOM 3314 CA ILE D 134 60.641 94.832 332.644 1.00 0.00 c

ATOM 3315 CA PRO D 135 58.463 92.143 330.979 1.00 0.00 c

ATOM 3316 CA VAL D 136 57.001 92.894 327.558 1.00 0.00 c

ATOM 3317 CA GLY D 137 53.337 93.811 327.985 1.00 0.00 c

ATOM 3318 CA THR D 138 53.840 95.770 331.213 1.00 0.00 c

ATOM 3319 CA LEU D 139 52.105 99.133 331.618 1.00 0.00 c

ATOM 3320 CA VAL D 140 54.549 101.711 332.968 1.00 0.00 c

ATOM 3321 CA HIS D 141 54.912 105.379 333.848 1.00 0.00 c

ATOM 3322 CA ASN D 142 57.469 107.940 335.100 1.00 0.00 c

ATOM 3323 CA ILE D 143 59.834 106.952 332.335 1.00 0.00 c

ATOM 3324 CA GLU D 144 63.467 108.069 332.181 1.00 0.00 c

ATOM 3325 CA LEU D 145 64.923 109.164 328.830 1.00 0.00 c

ATOM 3326 CA LYS D 146 68.512 109.338 330.103 1.00 0.00 c

ATOM 3327 CA PRO D 147 69.633 106.793 332.735 1.00 0.00 c

ATOM 3328 CA GLY D 148 69.966 108.574 336.073 1.00 0.00 c

ATOM 3329 CA ARG D 149 68.274 111.813 335.000 1.00 0.00 c

ATOM 3330 CA GLY D 150 64.964 110.763 336.570 1.00 0.00 c

ATOM 3331 CA GLY D 151 61.554 110.207 334.981 1.00 0.00 c

ATOM 3332 CA GLN D 152 60.556 112.580 332.195 1.00 0.00 c

ATOM 3333 CA LEU D 153 57.580 110.895 330.487 1.00 0.00 c

ATOM 3334 CA VAL D 154 54.178 110.204 332.074 1.00 0.00 c

ATOM 3335 CA ARG D 155 55.445 111.535 335.421 1.00 0.00 c

ATOM 3336 CA ALA D 156 51.836 111.721 336.570 1.00 0.00 c

ATOM 3337 CA ALA D 157 49.097 113.183 334.389 1.00 0.00 c

ATOM 3338 CA GLY D 158 48.297 111.177 331.260 1.00 0.00 c

ATOM 3339 CA THR D 159 47.996 107.453 330.544 1.00 0.00 c

ATOM 3340 CA SER D 160 50.703 104.877 331.162 1.00 0.00 c

ATOM 3341 CA ALA D 161 52.828 103.582 328.331 1.00 0.00 c

ATOM 3342 CA GLN D 162 53.406 99.897 327.521 1.00 0.00 c

ATOM 3343 CA VAL D 163 56.547 97.818 326.923 1.00 0.00 c

ATOM 3344 CA LEU D 164 56.201 96.291 323.431 1.00 0.00 c

ATOM 3345 CA GLY D 165 59.571 94.627 322.934 1.00 0.00 c

ATOM 3346 CA LYS D 166 63.247 94.537 323.895 1.00 0.00 c

ATOM 3347 CA GLU D 167 66.116 94.595 321.450 1.00 0.00 c

ATOM 3348 CA GLY D 168 69.804 94.895 322.166 1.00 0.00 c

ATOM 3349 CA LYS D 169 70.450 97.818 324.484 1.00 0.00 c

ATOM 3350 CA TYR D 170 67.003 99.213 323.708 1.00 0.00 c

ATOM 3351 CA VAL D 171 63.441 98.672 324.861 1.00 0.00 c

ATOM 3352 CA ILE D 172 60.483 99.597 322.648 1.00 0.00 c

ATOM 3353 CA VAL D 173 57.575 101.299 324.384 1.00 0.00 c

ATOM 3354 CA ARG D 174 54.198 102.447 323.124 1.00 0.00 c

ATOM 3355 CA LEU D 175 53.026 105.726 324.602 1.00 0.00 c

ATOM 3356 CA ALA D 176 49.302 106.157 325.273 1.00 0.00 c

ATOM 3357 CA SER D 177 48.584 108.169 322.110 1.00 0.00 c

ATOM 3358 CA GLY D 178 50.043 105.289 320.134 1.00 0.00 c

ATOM -3359 CA- •GLU D 179 • ■ -53.404 106.991-319.728 1.00 0-.00 c

ATOM 3360 CA VAL D 180 56.225 104.400 319.730 1.00 0.00 c

Appendix 1 — 177 of372 ATOM 3361 CA ARG D 181 59.713 105.026 321.126 1.00 0.00 c

ATOM 3362 CA MET D 182 63.281 103.468 321.445 1.00 0.00 c

ATOM 3363 CA ILE D 183 64.553 103.822 324.818 1.00 0.00 c

ATOM 3364 CA LEU D 184 67.813 102.698 326.418 1.00 0.00 c

ATOM 3365 CA GLY D 185 67.197 99.595 328.493 1.00 0.00 c

ATOM 3366 CA LYS D 186 69.149 101.241 331.342 1.00 0.00 c

ATOM 3367 CA CYS D 187 66.463 103.907 331.525 1.00 0.00 c

ATOM 3368 CA ARG D 188 64.084 103.368 334.443 1.00 0.00 c

ATOM 3369 CA ALA D 189 60.314 103.186 334.625 1.00 0.00 c

ATOM 3370 CA THR D 190 57.735 102.459 337.314 1.00 0.00 c

ATOM 3371 CA VAL D 191 55.257 99.624 336.942 1.00 0.00 c

ATOM 3372 CA GLY D 192 51.573 100.482 336.851 1.00 0.00 c

ATOM 3373 CA GLU D 193 49.063 102.990 335.563 1.00 0.00 c

ATOM 3374 CA VAL D 194 49.245 106.455 336.995 1.00 0.00 c

ATOM 3375 CA GLY D 195 46.076 105.878 339.011 1.00 0.00 c

ATOM 3376 CA ASN D 196 42.913 107.901 338.535 1.00 0.00 c

ATOM 3377 CA GLY D 197 41.245 108.092 337.342 1.00 0.00 c

ATOM 3378 CA GLY D 198 39.394 110.241 334.920 1.00 0.00 c

ATOM 3379 CA ARG D 199 40.196 113.516 336.607 1.00 0.00 c

ATOM 3380 CA THR D 200 39.338 114.910 333.191 1.00 0.00 c

ATOM 3381 CA ASP D 201 35.999 113.050 333.087 1.00 0.00 c

ATOM 3382 CA LYS D 202 34.173 115.553 335.275 1.00 0.00 c

ATOM 3383 CA PRO D 203 33.454 119.066 333.992 1.00 0.00 c

ATOM 3384 CA PHE D 204 34.507 122.180 335.876 1.00 0.00 c

ATOM 3385 CA VAL D 205 30.677 123.483 336.284 1.00 0.00 c

ATOM 3386 CA LYS D 206 31.548 126.955 337.551 1.00 0.00 c

ATOM 3387 CA ALA D 207 33.433 129.964 336.487 1.00 0.00 c

ATOM 3388 CA GLY D 208 33.755 131.742 340.028 1.00 0.00 c

ATOM 3389 CA ASN D 209 35.198 128.293 340.512 1.00 0.00 c

ATOM 3390 CA LYS D 210 37.299 128.879 337.417 1.00 0.00 c

ATOM 3391 CA HIS D 211 38.468 132.116 338.954 1.00 0.00 c

ATOM 3392 CA HIS D 212 39.678 130.443 342.135 1.00 0.00 c

ATOM 3393 CA LYS D 213 41.555 127.754 340.212 1.00 0.00 c

ATOM 3394 CA MET D 214 43.603 129.991 338.786 1.00 0.00 c

ATOM 3395 CA LYS D 215 46.346 131.314 336.547 1.00 0.00 c

ATOM 3396 CA ALA D 216 43.969 132.587 333.946 1.00 0.00 c

ATOM 3397 CA PRO D 222 40.879 133.882 332.590 1.00 0.00 c

ATOM 3398 CA ASN D 223 42.418 133.666 329.128 1.00 0.00 c

ATOM 3399 CA VAL D 224 41.687 135.918 326.201 1.00 0.00 c

ATOM 3400 CA ARG D 225 42.630 134.462 322.822 1.00 0.00 c

ATOM 3401 CA GLY D 226 45.222 136.309 320.810 1.00 0.00 c

ATOM 3402 CA VAL D 227 42.921 136.272 317.819 1.00 0.00 c

ATOM 3403 CA ALA D 228 40.380 138.231 319.837 1.00 0.00 c

ATOM 3404 CA MET D 229 42.976 140.871 320.652 1.00 0.00 c

ATOM 3405 CA ASN D 230 43.967 144.209 318.730 1.00 0.00 c

ATOM 3406 CA ALA D 231 46.956 143.756 316.418 1.00 0.00 c

ATOM 3407 CA VAL D 232 49.046 146.019 318.641 1.00 0.00 c

ATOM 3408 CA ASP D 233 48.433 143.573 321.470 1.00 0.00 c

ATOM 3409 CA HIS D 234 49.371 140.253 319.894 1.00 0.00 c

ATOM 3410 CA PRO D 235 50.862 138.774 316.736 1.00 0.00 c

ATOM 3411 CA PHE D 236 47.451 137.183 316.097 1.00 0.00 c

ATOM 3412 CA GLY D 237 45.490 140.328 316.854 1.00 0.00 c

TER 3413 GLY D 237

ATOM 3414 CA VAL E 38 -21.031 215.644 337.968 1.00 0.00 c

ATOM 3415 CA GLN E 39 -20.033 212.567 335.984 1.00 0.00 c

ATOM 3416 CA GLY E 40 -18.474 210.677 338.883 1.00 0.00 c

ATOM 3417 CA PHE E 41 -17.864 209.952 342.555 1.00 0.00 c

ATOM 3418 CA ALA E 42 -15.531 207.926 344.815 1.00 0.00 c

ATOM 3419 CA GLY E 43 ^' -15.408 205.723 347.897 1.00 0.00 c

ATOM 3420 CA TYR E 44 -13.325 203.161 349.760 1.00 0.00 c

ATOM 3421 CA LYS E 45 -13.286 199.376 349.503 1.00 0.00 c

ATOM 3422 CA ALA E 46 -14.381 197.392 352.555 1.00 0.00 c

ATOM 3423 CA GLY E 47 -15.089 193.820 351.538 1.00 0.00 c

ATOM 3424 CA MET E 48 -17.649 191.388 350.195 1.00 0.00 c

ATOM 3425 CA THR E 49 -20.860 189.531 351.015 1.00 0.00 c

ATOM 3426 CA PRO E 61 -23.719 187.339 349.537 1.00 0.00 c

ATOM 3427 CA ARG E 62 -27.347 186.921 348.530 1.00 0.00 c

ATOM 3428 CA GLU E 63 -30.854 186.883 348.264 1.00 0.00 c

ATOM 3429 CA GLY E 64 -33.333 186.647 345.376 1.00 0.00 c

ATOM 3430 CA MET E 65 -35.315 183.547 344.254 1.00 0.00 c

ATOM 3431 CA GLU E 66 -31.330 184.145 343.173 1.00 0.00 c

ATOM 3432 CA THR E 67 -27.574 184.326 344.054 1.00 0.00 c

ATOM 3433 CA VAL E 68 -25.637 187.772 343.919 1.00 0.00 c

ATOM 3434 CA PRO E 69 -22.042 188.545 345.024 1.00 0.00 c

ATOM 3435 CA VAL E 70 -21.382 192.089 346.211 1.00 0.00 c

ATOM 3436 CA THR E 71 -18.484 194.411 347.140 1.00 0.00 c

ATOM 3437 CA VAL E 72 -19.295 197.018 349.775 1.00 0.00 c

ATOM 3438 CA ILE E 73 -17.378 200.312 349.332 1.00 0.00 c

ATOM 3439 CA GLU E 74 -18.131 203.191 351.677 1.00 0.00 c

ATOM 3440 CA THR E 75 -19.533 206.191 349.809 1.00 0.00 c

ATOM 3441 CA PRO E 76 -19.426 209.185 352.204 1.00 0.00 c

ATOM 3442 CA PRO E 77 -20.284 212.588 350.712 1.00 0.00 c

ATOM 3443 CA MET E 78 -17.456 214.234 348.800 1.00 0.00 c

ATOM 3444 CA ARG E 79 -16.657 217.870 348.194 1.00 0.00 c

ATOM 3445 CA ALA E 80 -16.134 219.697 344.895 1.00 0.00 c

ATOM- -3446 ^• CA -VAL-E- ^• 81 -13.2-10 221.326 -344.882 1.00 0.00 c

ATOM 3447 CA ALA E 82 -13.658 222.863 341.444 1.00 0.00 c

Appendix 1 — 178 of 372 ATOM 3448 CA LEU E 83 -16.136 222.664 338.552 1.00 0.00 C

ATOM 3449 CA ARG E 84 -14.442 222.963 335.180 1.00 0.00 C

ATOM 3450 CA ALA E 85 -15.259 222.730 331.720 1.00 0.00 c

ATOM 3451 CA TYR E 86 -15.476 225.599 329.261 1.00 0.00 c

ATOM 3452 CA GLU E 87 -16.999 229.137 330.119 1.00 0.00 c

ATOM 3453 CA GLN E 93 -15.520 230.572 327.877 1.00 0.00 c

ATOM 3454 CA ARG E 94 -12.450 229.077 327.265 1.00 0.00 c

ATOM 3455 CA PRO E 95 -11.199 226.224 329.457 1.00 0.00 c

ATOM 3456 CA LEU E 96 -12.500 226.984 332.971 1.00 0.00 c

ATOM 3457 CA THR E 97 -11.094 224.264 335.267 1.00 0.00 c

ATOM 3458 CA GLU E 98 -9.665 224.639 337.575 1.00 0.00 c

ATOM 3459 CA VAL E 99 -10.394 227.621 339.846 1.00 0.00 c

ATOM 3460 CA TRP E 100 -10.105 226.730 343.524 1.00 0.00 c

ATOM 3461 CA THR E 101 -11.180 228.491 346.695 1.00 0.00 c

ATOM 3462 CA ASP E 102 -12.013 227.908 349.924 1.00 0.00 c

ATOM 3463 CA GLU E 103 -15.278 226.696 352.890 1.00 0.00 c

ATOM 3464 CA PHE E 104 -12.505 224.144 353.365 1.00 0.00 c

ATOM 3465 CA HIS E 105 -12.496 220.717 354.959 1.00 0.00 c

ATOM 3466 CA SER E 106 -10.535 220.930 358.215 1.00 0.00 c

ATOM 3467 CA GLU E 107 -7.971 218.575 356.790 1.00 0.00 c

ATOM 3468 CA LEU E 108 -7.403 219.545 353.202 1.00 0.00 c

ATOM 3469 CA ASP E 109 -4.094 221.124 354.314 1.00 0.00 c

ATOM 3470 CA ARG E 110 -2.548 217.667 354.486 1.00 0.00 c

ATOM 3471 CA THR E 111 -2.593 217.479 350.701 1.00 0.00 c

ATOM 3472 CA LEU E 112 -3.112 220.975 349.286 1.00 0.00 c

ATOM 3473 CA SER E 171 -25.276 218.945 329.951 1.00 0.00 c

ATOM 3474 CA ASP E 172 -27.880 217.592 332.327 1.00 0.00 c

ATOM 3475 CA ARG E 173 -25.494 215.973 334.815 1.00 0.00 c

ATOM 3476 CA LEU E 174 -23.221 218.971 334.370 1.00 0.00 c

ATOM 3477 CA ASP E 175 -25.980 221.037 335.933 1.00 0.00 c

ATOM 3478 CA HIS E 176 -26.540 218.392 338.603 1.00 0.00 c

ATOM 3479 CA ALA E 177 -22.886 218.817 339.520 1.00 0.00 c

ATOM 3480 CA LEU E 178 -22.792 222.590 339.951 1.00 0.00 c

ATOM 3481 CA ASP E 179 -25.936 222.324 342.079 1.00 0.00 c

ATOM 3482 CA ILE E 180 -24.491 220.062 344.767 1.00 0.00 c

ATOM 3483 CA VAL E 181 -21.185 221.922 344.793 1.00 0.00 c

ATOM 3484 CA GLU E 182 -22.987 225.268 344.865 1.00 0.00 c

ATOM 3485 CA ASP ε 183 -24.727 224.390 348.142 1.00 0.00 c

ATOM 3486 CA GLY E 184 -21.508 223.192 349.720 1.00 0.00 c

ATOM 3487 CA GLY E 185 -19.456 222.618 348.486 1.00 0.00 c

ATOM 3488 CA GLU E 186 -20.656 219.029 349.261 1.00 0.00 c

ATOM 3489 CA HIS E 187 -22.468 216.154 347.483 1.00 0.00 c

ATOM 3490 CA ALA E 188 -23.241 212.431 347.778 1.00 0.00 c

ATOM 3491 CA MET E 189 -23.591 209.217 345.760 1.00 0.00 c

ATOM 3492 CA ASN E 190 -27.374 209.753 345.489 1.00 0.00 c

ATOM 3493 CA ILE E 192 -25.212 211.176 340.797 1.00 0.00 c

ATOM 3494 CA PHE E 193 -26.248 207.536 340.824 1.00 0.00 c

ATOM 3495 CA ARG E 194 -29.328 205.390 341.359 1.00 0.00 c

ATOM 3496 CA ALA E 195 -29.584 201.722 342.369 1.00 0.00 c

ATOM 3497 CA GLY E 196 -29.868 199.743 339.156 1.00 0.00- c

ATOM 3498 CA GLU E 197 -27.712 201.985 337.014 1.00 0.00 c

ATOM 3499 CA TYR E 198 -24.544 200.704 335.390 1.00 0.00 c

ATOM 3500 CA ALA E 199 -21.237 202.330 336.265 1.00 0.00 c

ATOM 3501 CA ASP E 200 -17.618 201.899 335.283 1.00 0.00 c

ATOM 3502 CA VAL E- 201 -15.384 201.453 338.323 1.00 0.00 c

ATOM 3503 CA ALA E 202 -11.660 202.193 338.313 1.00 0.00 c

ATOM 3504 CA GLY E 203 -8.871 201.375 340.747 1.00 0.00 c

ATOM 3505 CA VAL E 204 -5.260 200.316 341.272 1.00 0.00 c

ATOM 3506 CA THR E 205 -4.915 196.532 341.374 1.00 0.00 c

ATOM 3507 CA LYS E 206 -3.669 194.796 344.505 1.00 0.00 c

ATOM 3508 CA GLY E 207 0.129 194.790 344.629 1.00 0.00 c

ATOM 3509 CA LYS E 208 2.340 191.767 344.061 1.00 0.00 c

ATOM 3510 CA GLY E 209 5.833 193.122 343.391 1.00 0.00 c

ATOM 3511 CA THR E 210 7.614 191.193 340.647 1.00 0.00 c

ATOM 3512 CA GLN E 211 6.262 187.766 339.771 1.00 0.00 c

ATOM 3513 CA GLY E 212 7.282 185.256 337.121 1.00 0.00 c

ATOM 3514 CA PRO E 213 5.896 184.695 333.578 1.00 0.00 c

ATOM 3515 CA VAL E 214 3.527 181.957 334.707 1.00 0.00 c

ATOM 3516 CA LYS E 215 1.620 184.214 337.089 1.00 0.00 c

ATOM 3517 CA ARG E 216 2.223 187.450 335.236 1.00 0.00 c

ATOM 3518 CA TRP E 217 1.375 186.292 331.714 1.00 0.00 c

ATOM 3519 CA GLY E 218 -0.185 182.880 332.166 1.00 0.00 c

ATOM 3520 CA VAL E 219 2.630 180.960 330.462 1.00 0.00 c

ATOM 3521 CA GLN E 220 2.790 177.207 331.107 1.00 0.00 c

ATOM 3522 CA LYS E 221 5.109 175.528 333.582 1.00 0.00 c

ATOM 3523 CA ARG E 222 7.688 173.090 332.283 1.00 0.00 c

ATOM 3524 CA LYS E 223 5.747 169.883 331.721 1.00 0.00 c

ATOM 3525 CA GLY E 224 6.851 166.425 332.839 1.00 0.00 c

ATOM 3526 CA LYS E 225 10.534 165.470 332.689 1.00 0.00 c

ATOM 3527 CA HIS E 226 11.332 169.000 331.685 1.00 0.00 c

ATOM 3528 CA ALA E 227 10.021 170.090 335.071 1.00 0.00 c

ATOM 3529 CA ARG E 228 12.743 168.017 336.731 1.00 0.00 c

ATOM 3530 CA GLN E 229 15.808 169.191 334.790 1.00 0.00 c

ATOM 3531 CA GLY E 230 16.457 172.416 336.653 1.00 0.00 c

ATOM 3532 CA TRP E 231 13.729 174.349 334.906 1.00 0.00 c

ATOM 3533 CA ARG E 232 10.228 175.277 336.094 1.00 0.00 c

ATOM 3534 CA ARG E 233 8.536 178.641 335.909 1.00 0.00 c

Appendix 1 — 179 of 372 uuuuuuuuuuυuuuuυuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuυuuuuuuuuu uuuuuuuuuuuuuuuu o

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ATOM 3709 CA ALA F 116 105.233 212.491 302.828 1.00 0.00 c

ATOM 3710 CA ALA F 117 102.294 214.435 304.223 1.00 0.00 c

ATOM 3711 CA THR F 118 104.667 215.051 307.128 1.00 0.00 c

ATOM 3712 CA ALA F 119 106.749 217.392 304.979 1.00 0.00 c

ATOM 3713 CA ASP F 120 103.926 219.826 304.208 1.00 0.00 c

ATOM 3714 CA VAL F 138 112.919 218.219 311.001 1.00 0.00 c

ATOM 3715 CA VAL F 139 116.276 216.650 310.154 1.00 0.00 c

ATOM 3716 CA VAL F 140 119.028 216.207 312.739 1.00 0.00 c

ATOM 3717 CA SER F 141 122.645 215.022 312. 01 1.00 0.00 c

ATOM 3718 CA ASP F 142 123.274 211.298 313.151 1.00 0.00 c

ATOM 3719 CA ASP F 143 124.755 212.211 316.530 1.00 0.00 c

ATOM 3720 CA PHE F 144 121.208 212.158 317.827 1.00 0.00 c

ATOM 3721 CA GLU F 145 121.386 208.386 318.231 1.00 0.00 c

ATOM 3722 CA ASP F 146 123.945 208.911 320.977 1.00 0.00 c

ATOM 3723 CA LEU F 147 121.943 211.029 323.376 1.00 0.00 c

ATOM 3724 CA VAL F 148 121.146 208.994 326.455 1.00 0.00 c

ATOM 3725 CA LYS F 149 119.269 211.252 328.846 1.00 0.00 c

ATOM 3726 CA THR F 150 115.760 212.362 327.961 1.00 0.00 c

ATOM 3727 CA GLN F 151 116.216 215.940 329.074 1.00 0.00 c

ATOM 3728 CA GLU F 152 119.090 216.338 326.642 1.00 0.00 c

ATOM 3729 CA VAL F 153 116.462 215.727 323.975 1.00 0.00 c

ATOM 3730 CA VAL F 154 114.134 218.161 325.696 1.00 0.00 c

ATOM 3731 CA SER F 155 116.574 221.037 325.380 1.00 0.00 c

ATOM 3732 CA LEU F 156 117.215 220.157 321.737 1.00 0.00 c

ATOM 3733 CA LEU F 157 113.484 220.154 321.012 1.00 0.00 c

ATOM 3734 CA GLU F 158 113.095 223.453 322.833 1.00 0.00 c

ATOM 3735 CA ALA F 159 115.948 224.692 320.657 1.00 0.00 c

ATOM 3736 CA LEU F 160 114.097 223.595 317.532 1.00 0.00 c

ATOM 3737 CA ASP F 161 110.946 225.108 319.028 1.00 0.00 c

ATOM 3738 CA VAL F 162 107.386 225.163 317.994 1.00 0.00 c

ATOM 3739 CA HIS F 163 103.931 223.565 318.033 1.00 0.00 c

ATOM 3740 CA ALA F 164 105.204 220.810 315.738 1.00 0.00 c

ATOM 3741 CA ASP F 165 106.712 219.104 318.781 1.00 0.00 c

ATOM 3742 CA ILE F 166 103.397 218.877 320.588 1.00 0.00 c

ATOM 3743 CA ASP F 167 102.081 217.180 317.477 1.00 0.00 c

ATOM 3744 CA ARG F 168 104.867 214.672 318.039 1.00 0.00 c

ATOM 3745 CA LEU F 193 107.883 210.748 315.839 1.00 0.00 c

ATOM 3746 CA PHE F 194 111.635 210.219 316.051 1.00 0.00 c

ATOM 3747 CA VAL F 195 112.946 208.246 313.100 1.00 0.00 c

ATOM 3748 CA THR F 196 116.498 206.943 313.421 1.00 0.00 c

ATOM 3749 CA SER F 197 118.530 204.157 311.823 1.00 0.00 c

ATOM 3750 CA ASP F 198 119.340 200.742 313.263 1.00 0.00 c

ATOM 3751 CA GLU F 199 118.390 201.834 316.810 1.00 0.00 c

ATOM 3752 CA PRO F 200 115.158 203.397 318.143 1.00 0.00 c

ATOM 3753 CA SER F 201 115.888 206.416 320.318 1.00 0.00 c

ATOM 3754 CA THR F 202 115.902 205.310 323.958 1.00 0.00 c

ATOM 3755 CA ALA F 203 116.464 208.896 325.087 1.00 0.00 c

ATOM 3756 CA ALA F 204 113.301 210.219 323.452 1.00 0.00 c

ATOM 3757 CA ARG F 205 110.808 207.350 323.696 1.00 0.00 c

ATOM 3758 CA ASN F 206 109.474 208.256 327.143 1.00 0.00 c

ATOM 3759 CA LEU F 207 108.527 211.767 326.033 1.00 0.00 c

ATOM 3760 CA ALA F 208 104.805 212.543 326.167 1.00 0.00 c

ATOM 3761 CA GLY F 209 102.994 211.196 323.117 1.00 0.00 c

ATOM 3762 CA ALA F 210 106.336 210.522 321.478 1.00 0.00 c

ATOM 3763 CA ASP F 211 106.889 207.415 319.361 1.00 0.00 c

ATOM 3764 CA VAL F 212 110.260 206.144 318.172 1.00 0.00 c

ATOM 3765 CA ALA F 213 111.081 204.228 315.008 1.00 0.00 c

ATOM 3766 CA THR F 214 113.672 203.319 312.397 1.00 0.00 c

ATOM 3767 CA ALA F 215 113.665 204.201 308.703 1.00 0.00 c

ATOM 3768 CA SER F 216 114.129 200.492 308.034 1.00 0.00 c

ATOM 3769 CA GLU F 217 110.676 199.522 309.251 1.00 0.00 c

ATOM 3770 CA VAL F 218 108.689 202.711 309.929 1.00 0.00 c

ATOM 3771 CA ASN F 219 105.061 202.088 309.036 1.00 0.00 c

ATOM 3772 CA THR F 220 101.945 204.014 308.091 1.00 0.00 c

ATOM 3773 CA GLU F 221 100.651 204.047 311.659 1.00 0.00 c

ATOM 3774 CA ASP F 222 103.499 205.751 313.482 1.00 0.00 c

ATOM 3775 CA LEU F 223 103.831207.937 310.401 1.00 0.00 c

ATOM 3776 CA ALA F 224 100.489 207.873 308.797 1.00 0.00 c

ATOM 3777 CA PRO F 225 98.486 209.635 311.552 1.00 0.00 c

ATOM 3778 CA GLY F 230 99.735 212.542 309.996 1.00 0.00 c

ATOM 3779 CA ARG F 231 102.655 213.899 311.921 1.00 0.00 c

ATOM 3780 CA LEU F 232 105.368 216.162 313.306 1.00 0.00 c

ATOM 3781 CA THR F 233 108.463 214.058 312.601 1.00 0.00 c

ATOM 3782 CA VAL F 234 112.232 214.271 313.059 1.00 0.00 c

ATOM 3783 CA PHE F 235 114.591212.291 310.866 1.00 0.00 c

ATOM 3784 CA THR F 236 118.216 211.560 311.562 1.00 0.00 c

ATOM 3785 CA GLU F 237 120.601 212.751 308.851 1.00 0.00 c

ATOM 3786 CA SER F 238 120.935 209.203 307.546 1.00 0.00 c

ATOM 3787 CA ALA F 239 117.450 208.263 308.717 1.00 0.00 c

ATOM 3788 CA LEU F 240 116.493 209.761 305.368 1.00 0.00 c

ATOM 3789 CA ALA F 241 117.408 206.299 304.057 1.00 0.00 c

ATOM 3790 CA GLU F 242 113.683 205.689 303.812 1.00 0.00 c

ATOM 3791 CA VAL F 243 114.098 207.262 300.410 1.00 0.00 c

ATOM 3792 CA ALA F 244 114.125 203.768 299.014 1.00 0.00 c

ATOM 3793 CA GLU F 245 111.930 202.001 301.610 1.00 0.00 c

ATOM 3794 CA ARG F 246 109.184 203.202 299.315 1.00 0.00 c

TER 3795 ARG F 246

Appendix 1 — 182 of 372 © uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu Ul

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ATOM 4405 CA ASN 64 135.133 93.730 315.952 1.00 0.00 c

ATOM 4406 CA ALA K 65 133.788 90.381 314.688 1.00 0.00 c

ATOM 4407 CA LYS K 66 136.213 90.778 311.835 1.00 0.00 c

ATOM 4408 CA LYS K 67 139.294 91.359 313.990 1.00 0.00 c

ATOM 4409 CA LEU K 68 138.152 88.609 316.304 1.00 0.00 c

ATOM 4410 CA LYS K 69 137.883 86.219 313.368 1.00 0.00 c

ATOM 4411 CA GLU K 70 141.560 86.911 312.685 1.00 0.00 c

ATOM 4412 CA GLN K 71 142.657 86.188 316.198 1.00 0.00 c

ATOM 4413 CA LEU K 72 140.764 82.847 316.242 1.00 0.00 c

ATOM 4414 CA GLU K 73 142.079 81.500 312.970 1.00 0.00 c

ATOM 4415 CA LYS K 74 145.633 81.640 314.298 1.00 0.00 c

ATOM 4416 CA LEU K 75 144.825 79.564 317.496 1.00 0.00 c

ATOM 4417 CA THR K 76 144.450 75.875 318.230 1.00 0.00 c

ATOM 4418 CA VAL K 77 142.429 74.802 321.246 1.00 0.00 c

ATOM 4419 CA THR K 78 143.897 71.780 323.033 1.00 0.00 c

ATOM 4420 CA ILE K 79 141.424 69.641 324.910 1.00 0.00 c

ATOM 4421 CA PRO K 80 142.984 66.491 326.419 1.00 0.00 c

ATOM 4422 CA ALA K 81 140.724 63.582 327.136 1.00 0.00 c

ATOM 4423 CA LYS K 82 140.432 59.995 328.298 1.00 0.00 c

ATOM 4424 CA ALA K 83 140.128 57.673 325.299 1.00 0.00 c

ATOM 4425 CA GLY K 84 140.469 53.992 324.742 1.00 0.00 c

ATOM 4426 CA GLU K 85 138.537 52.068 322.090 1.00 0.00 c

ATOM 4427 CA GLY K 86 140.586 52.992 318.992 1.00 0.00 c

ATOM 4428 CA ARG 88 137.314 56.770 320.884 1.00 0.00 c

ATOM 4429 CA LEU K 89 136.543 58.956 323.907 1.00 0.00 c

ATOM 4430 CA PHE K 90 134.882 57.961 327.176 1.00 0.00 c

ATOM 4431 CA GLY K 91 132.737 61.083 327.252 1.00 0.00 c

ATOM 4432 CA SER K 92 132.278 63.893 324.721 1.00 0.00 c

ATOM 4433 CA ILE K 93 133.875 67.240 324.136 1.00 0.00 c

ATOM 4434 CA THR 94 131.176 69.851 323.695 1.00 0.00 c

ATOM 4435 CA SER K 95 130.811 73.623 323.206 1.00 0.00 c

ATOM 4436 CA LYS K 96 131.292 74.478 326.893 1.00 0.00 c

ATOM 4437 CA GLN K 97 134.599 72.692 327.150 1.00 0.00 c

ATOM 4438 CA ILE K 98 135.796 74.270 323.922 1.00 0.00 c

ATOM 4439 CA ALA K 99 134.650 77.671 325.116 1.00 0.00 c

ATOM 4440 CA GLU K 100 136.488 77.109 328.451 1.00 0.00 c

ATOM 4441 CA SER K 101 139.771 75.898 327.007 1.00 0.00 c

ATOM 4442 CA LEU K 102 139.623 78.887 324.743 1.00 0.00 c

ATOM 4443 CA GLN K 103 139.291 81.303 327.649 1.00 0.00 c

ATOM 4444 CA ALA K 104 141.833 79.481 329.783 1.00 0.00 c

ATOM 4445 CA GLN K 105 144.473 79.174 327.084 1.00 0.00 c

ATOM 4446 CA HIS K 106 143.980 82.124 324.826 1.00 0.00 c

ATOM 4447 CA GLY K 107 142.364 84.760 326.965 1.00 0.00 c

ATOM 4448 CA LEU K 108 139.245 84.894 324.843 1.00 0.00 c

ATOM 4449 CA LYS 109 135.816 84.831 326.475 1.00 0.00 c

ATOM 4450 CA LEU K 110 133.390 83.648 323.727 1.00 0.00 c

ATOM 4451 CA ASP K 111 129.737 82.627 324.182 1.00 0.00 c

ATOM 4452 CA LYS K 112 129.416 78.920 323.691 1.00 0.00 c

ATOM 4453 CA ARG K 113 126.307 79.666 321.566 1.00 0.00 c

ATOM 4454 CA LYS K 114 128.570 80.892 318.786 1.00 0.00 c

ATOM 4455 CA ILE K 115 130.522 77.632 318.624 1.00 0.00 c

ATOM 4456 CA GLU K 116 128.531 75.907 315.942 1.00 0.00 c

ATOM 4457 CA LEU K 117 129.372 72.342 317.025 1.00 0.00 c

ATOM 4458 CA ALA K 118 126.792 69.836 315.750 1.00 0.00 c

ATOM 4459 CA ASP K 119 127.365 66.403 317.172 1.00 0.00 c

ATOM 4460 CA ALA K 120 129.672 66.311 320.255 1.00 0.00 c

ATOM 4461 CA ILE K 121 133.293 65.338 319.446 1.00 0.00 c

ATOM 4462 CA ARG K 122 133.793 61.716 320.608 1.00 0.00 c

ATOM 4463 CA ALA K 123 137.226 60.873 319.212 1.00 0.00 c

ATOM 4464 CA LEU K 124 140.895 61.863 319.459 1.00 0.00 c

ATOM 4465 CA GLY K 125 142.288 64.146 316.694 1.00 0.00 c

ATOM 4466 CA TYR K 126 141.751 67.539 315.011 1.00 0.00 c

ATOM 4467 CA THR K 127 138.402 69.202 314.289 1.00 0.00 c

ATOM 4468 CA ASN K 128 137.740 72.529 312.581 1.00 0.00 c

ATOM 4469 CA VAL K 129 134.658 73.995 314.315 1.00 0.00 c

ATOM 4470 CA PRO K 130 132.762 77.006 312.757 1.00 0.00 c

ATOM 4471 CA VAL K 131 132.184 80.059 314.959 1.00 0.00 c

ATOM 4472 CA LYS K 132 129.374 82.461 314.161 1.00 0.00 c

ATOM 4473 CA LEU K 133 130.772 85.700 315.429 1.00 0.00 c

ATOM 4474 CA HIS K 134 128.208 87.779 313.556 1.00 0.00 c

ATOM 4475 CA PRO K 135 125.357 87.472 310.933 1.00 0.00 c

ATOM 4476 CA GLU K 136 127.941 87.746 308.233 1.00 0.00 c

ATOM 4477 CA VAL K 137 131.167 86.745 310.050 1.00 0.00 c

ATOM 4478 CA THR K 138 132.128 83.087 310.731 1.00 0.00 c

ATOM 4479 CA ALA K 139 135.613 81.872 311.661 1.00 0.00 c

ATOM 4480 CA THR K 140 137.152 78.419 311.749 1.00 0.00 c

ATOM 4481 CA LEU 141 138.338 77.297 315.197 1.00 0.00 c

ATOM 4482 CA LYS K 142 140.848 74.426 315.115 1.00 0.00 c

ATOM 4483 CA VAL 143 140.193 72.133 317.993 1.00 0.00 c

ATOM 4484 CA HIS K 144 142.757 69.471 319.028 1.00 0.00 c

ATOM 4485 CA VAL K 145 141.670 66.568 321.286 1.00 0.00 c

ATOM 4486 CA THR K 146 144.645 64.739 322.854 1.00 0.00 c

ATOM 4487 CA GLU K 147 144.590 61.541 324.970 1.00 0.00 c

ATOM 4488 CA GLN K 148 145.334 62.167 328.604 1.00 0.00 c

ATOM 4489 CA LYS K 149 146.273 60.038 331.660 1.00 0.00 c

TER ^■4490 LYS K 149

ATOM 4491 CA GLN L 8 -52.589 177.148 263.906 1.00 0.00 c

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ATOM 4579 CA ILE 96 -23.440 163.285 246.231 1.00 0.00 c

ATOM 4580 CA VAL 97 -25.980 160. 556 246.935 1.00 0.00 c

ATOM 4581 CA GLY 98 -28.066 160.956 243.816 00 0.00 c

ATOM 4582 CA LYS 99 -28.868 162.969 240.721 00 0.00 c

ATOM 4583 CA VAL 100 -31.697 164.288 238.580 00 0.00 c

ATOM 4584 CA THR 101 -32.028 165.611 235.056 00 0.00 c

ATOM 4585 CA ARG 102 -32.692 169.269 234.289 00 0.00 c

ATOM 4586 CA LYS 103 -36.069 168.173 232.965 00 0.00 c

ATOM 4587 CA GLN 104 -36.824166.615 236.349 00 0.00 c

ATOM 4588 CA ILE 105 -36.077 169.916 238.061 00 0.00 c

ATOM 4589 CA GLU 106 -38.576 171.371 235.598 00 0.00 c

ATOM 4590 CA GLU 107 -41.189168.791 236.624 00 0.00 c

ATOM 4591 CA ILE 108 -40.788 169.410 240.335 00 0.00 c

ATOM 4592 CA ALA 109 -40.713 173.176 239.873 00 0.00 c

ATOM 4593 CA LYS 110 -43.935 172.796 237.900 00 0.00 c

ATOM 4594 CA THR 111 -45.460 170.550 240.558 00 0.00 c

ATOM 4595 CA LYS 112 -44.629 172.924 243.401 00 0.00 c

ATOM 4596 CA MET 113 -45.483 176.055 241.396 1.00 0.00 c

ATOM 4597 CA PRO 114 -48.724 176.745 243.298 00 0.00 c

ATOM 4598 CA ASP 115 -46.596 177.018 246.440 00 0.00 c

ATOM 4599 CA LEU 116 -43.652 178.766 244.768 00 0.00 c

ATOM 4600 CA ASN 117 -43.380 182.536 244.365 00 0.00 c

ATOM 4601 CA ALA 118 -41.343 182.531 241.149 00 0.00 c

ATOM 4602 CA ASN 119 -42.583 184.681238.274 00 0.00 c

ATOM 4603 CA SER 120 -41.082 182.330 235.692 00 0.00 c

ATOM 4604 CA LEU 121 -40.537 178.597 235.247 00 0.00 c

ATOM 4605 CA GLU 122 -36.841179.447 235.173 1.00 0.00 c

ATOM 4606 CA ALA 123 -36.971181.091 238.589 1.00 0.00 c

ATOM 4607 CA ALA 124 -38.983 178.116 239.852 00 0.00 c

ATOM 4608 CA MET 125 -36.319 175.667 238.721 00 0.00 c

ATOM 4609 CA LYS 126 -33.641177.842 240.277 00 0.00 c

ATOM 4610 CA ILE 127 -35.546 177.509 243.542 00 0.00 c

ATOM 4611 CA ILE 128 -35.805 173.728 243.295 00 0.00 c

ATOM 4612 CA GLU 129 -32.123 173.481 242 ..369 00 0.00 c

ATOM 4613 CA GLY 130 -31.279 175.334 245..533 00 0.00 c

ATOM 4614 CA THR 131 -32.919 172. 557 247.528 00 0.00 c

ATOM 4615 CA ALA 132 -31.275 169. 769 245.533 00 00 c

ATOM 4616 CA LYS 133 -27.914 171.430 246.113 00 00 c

ATOM 4617 CA SER 134 -28.675 171.242 249.822 00 00 c

ATOM 4618 CA MET 135 -29.310 167.494 249.903 00 00 c

ATOM 4619 CA GLY 136 -26.439 166.154 247.829 00 00 c

ATOM 4620 CA ILE 137 -28.510 165.670 244.687 00 0.00 c

ATOM 4621 CA GLU 138 -26.857 166.681241.419 00 0.00 c

ATOM 4622 CA VAL 139 -28.452 167.899 238.195 1.00 0.00 c

ATOM 4623 CA VAL 140 -27.591 166.512 234.747 1.00 0.00 c

TER 4624 VAL 140

ATOM 4625 CA ALA M 4 -0. , 952 234. 624 319.843 1.00 0.00 c

ATOM 4626 CA GLU M 5 1. , 116 237.638 318.754 1.00 0.00 c

ATOM 4627 CA PHE M 6 4. .000 237.052 316.369 00 0.00 c

ATOM 4628 CA ASP M 7 6. , 365 239.741 315.061 00 0.00 c

ATOM 4629 CA ALA M 5 . , 447 239.310 311.453 00 0.00 c

ATOM 4630 CA ASP M 9 8. , 369 240.412 309.348 00 0.00 c

ATOM 4631 CA VAL M 10 6 , .814 239.113 306.178 00 0.00 c

ATOM 4632 CA ILE M 11 3. .196 237.980 306.342 00 0.00 c

ATOM 4633 CA VAL M 12 2. .694 235.593 303.411 00 0.00 c

ATOM 4634 CA ASP M 13 -0. .653 234.717 301.808 00 0.00 c

ATOM 4635 CA ALA M 14 -0. , 785 231.111 300.688 00 0.00 c

ATOM 4636 CA ARG M 15 -4 , , 208 230.784 299.050 00 0.00 c

ATOM 4637 CA ASP M 16 -4 , .015 229.401 295.514 1.00 0.00 c

ATOM 4638 CA CYS M 17 -0. .248 229.173 295.914 1.00 0.00 c

ATOM 4639 CA ILE M 18 1. .988 226.153 295.427 1.00 0.00 c

ATOM 4640 CA MET M 19 3. .044 224.888 298.844 1.00 0.00 c

ATOM 4641 CA GLY M 20 6 , .738 224.171 298.562 1.00 0.00 c

ATOM 4642 CA ARG M 21 7. .415 226.924 296.060 1.00 0.00 c

ATOM 4643 CA VAL M 22 6 , .405 229.055 299.006 1.00 0.00 c

ATOM 4644 CA ALA M 23 7 , .932 226.794 301.625 1.00 0.00 c

ATOM 4645 CA SER M 24 11. .187 226.932 299.708 1.00 0.00 c

ATOM 4646 CA GLN M 25 11, .273 230.722 299.789 1.00 0.00 c

ATOM 4647 CA VAL M 26 10 , .045 230.969 303.358 1.00 0.00 c

ATOM 4648 CA ALA M 27 12 , .859 228.627 304.393 1.00 0.00 c

ATOM 4649 CA GLU M 28 15 , , 453 230.721 302.563 1.00 0.00 c

ATOM 4650 CA GLN M 29 14 , , 201 233.887 304.289 1.00 0.00 c

ATOM 4651 CA ALA M 30 13 , .938 232.312 307.724 1.00 0.00 c

ATOM 4652 CA LEU M 31 17 , .623 231.418 307.499 1.00 0.00 c

ATOM 4653 CA ASP M 32 18 , .243 235.023 306.541 1.00 0.00 c

ATOM 4654 CA GLY M 33 16 , .912 235 .944 309.949 1.00 0.00 c

ATOM 4655 CA GLU M 34 13 , , 392 236.841308.910 1.00 0.00 c

ATOM 4656 CA THR M 35 10 .338 236.252 311.083 1.00 0.00 c

ATOM 4657 CA VAL M 36 7 .723 234.782 308.761 1.00 0.00 c

ATOM 4658 CA ALA M 37 4, .059 233.921 309.049 00 0.00 c

ATOM 4659 CA VAL M 38 2 , .219 231.975 306.367 00 0.00 c

ATOM 4660 CA VAL M 39 -1, .524 232.536 306.253 00 0.00 c

ATOM 4661 CA ASN M 40 -4 . 520 230.758 304.722 00 0.00 c

ATOM 4662 CA ALA M 41 -2 , .651 227.433 304.831 00 0.00 c

ATOM 4663 CA GLU M 42 -6 .049 225.821 304.483 00 0.00 c

ATOM 4664 CA ARG M 43 -6, .168 227.331 3O1.-O03 1.-00 0.00 c

ATOM 4665 CA ALA M 44 -2 , .616 226.546 299.908 1.00 0.00 c

Appendix 1 — 192 of 372 ATOM 4666 CA VAL M 45 -2.289 224.327 296.845 1.00 0.00 c

ATOM 4667 CA ILE M 46 -0.381 221.282 295.595 1.00 0.00 c

ATOM 4668 CA THR M 47 -0.337 220.223 291.942 1.00 0.00 c

ATOM 4669 CA GLY M 48 -1.293 216.795 290.701 1.00 0.00 c

ATOM 4670 CA ARG M 49 -3.853 214.026 290.755 1.00 0.00 c

ATOM 4671 CA GLU M 50 -5.868 213.893 293.979 1.00 0.00 c

ATOM 4672 CA GLU M 51 -5.713 210.259 295.022 1.00 0.00 c

ATOM 4673 CA GLN M 52 -2.057 209.868 294.186 1.00 0.00 c

ATOM 4674 CA ILE M 53 -1.382 212.875 296.392 1.00 0.00 c

ATOM 4675 CA VAL M 54 -3.871 211.646 298.996 1.00 0.00 c

ATOM 4676 CA GLU M 55 -2.271 208.213 299.079 1.00 0.00 c

ATOM 4677 CA LYS M 56 1.136 209.692 299.791 1.00 0.00 c

ATOM 4678 CA TYR M 57 -0.132 211.549 302.828 1.00 0.00 c

ATOM 4679 CA GLU M 58 -2.266 208.657 304.041 1.00 0.00 c

ATOM 4680 CA LYS M 59 0.824 206.497 303.965 1.00 0.00 c

ATOM 4681 CA ARG M 60 2.584 209.114 306.058 1.00 0.00 c

ATOM 4682 CA VAL M 61 -0.191 209.072 308.607 1.00 0.00 c

ATOM 4683 CA ASP M 62 -0.087 205.312 308.734 1.00 0.00 c

ATOM 4684 CA ILE M 63 3.650 204.893 309.126 1.00 0.00 c

ATOM 4685 CA GLY M 64 3.629 203.887 312.781 1.00 0.00 c

ATOM 4686 CA ASN M 65 6.198 202.929 315.416 1.00 0.00 c

ATOM 4687 CA ASP M 66 6.790 202.881 319.141 1.00 0.00 c

ATOM 4688 CA ASN M 67 9.655 205.263 318.303 1.00 0.00 c

ATOM 4689 CA GLY M 68 7.020 207.317 316.537 1.00 0.00 c

ATOM 4690 CA TYR M 69 6.348 209.165 313.309 1.00 0.00 c

ATOM 4691 CA PHE M 70 4.195 212.154 314.228 1.00 0.00 c

ATOM 4692 CA TYR M 71 2.904 213.246 310.864 1.00 0.00 c

ATOM 4693 CA PRO M 72 0.461 216.195 311.030 1.00 0.00 c

ATOM 4694 CA LYS M 73 -3.059 216.086 309.594 1.00 0.00 c

ATOM 4695 CA ARG M 74 -4.194 219.710 309.789 1.00 0.00 c

ATOM 4696 CA PRO M 75 -3.041 222.192 307.142 1.00 0.00 c

ATOM 4697 CA ASP M 76 -1.075 224.131 309.787 1.00 0.00 c

ATOM 4698 CA GLY M 77 1.134 221.170 310.419 1.00 0.00 c

ATOM 4699 CA ILE M 78 1.295 219.674 306.951 1.00 0.00 c

ATOM 4700 CA PHE M 79 2.615 223.029 305.834 1.00 0.00 c

ATOM 4701 CA LYS M 80 5.036 223.563 308.685 1.00 0.00 c

ATOM 4702 CA ARG M 81 6.326 220.020 308.175 1.00 0.00 c

ATOM 4703 CA THR M 82 7.000 220.883 304.537 1.00 0.00 c

ATOM 4704 CA ILE M 83 9.077 223.829 305.660 1.00 0.00 c

ATOM 4705 CA ARG M 84 11.017 221.791 308.225 1.00 0.00 c

ATOM 4706 CA GLY M 85 12.047 219.426 305.462 1.00 0.00 c

ATOM 4707 CA MET M 86 13.837 222.368 303.856 1.00 0.00 c

ATOM 4708 CA LEU M 87 15.715 223.471 306.941 1.00 0.00 c

ATOM 4709 CA PRO M 88 18.452 221.799 308.996 1.00 0.00 c

ATOM 4710 CA LYS M 90 18.528 219.966 314.104 1.00 0.00 c

ATOM 4711 CA LYS M 91 21.220 222.637 314.024 1.00 0.00 c

ATOM 4712 CA GLN M 92 20.949 225.875 316.000 1.00 0.00 c

ATOM 4713 CA ARG M 93 20.748 228.017 312.893 1.00 0.00 c

ATOM 4714 CA GLY M 94 18.104 225.599 311.666 1.00 0.00 c

ATOM 4715 CA ARG M 95 15.952 225.375 314.767 1.00 0.00 c

ATOM 4716 CA GLU M 96 16.249 229.152 315.124 1.00 0.00 c

ATOM 4717 CA ALA M 97 14.944 229.894 311.651 1.00 0.00 c

ATOM 4718 CA PHE M 98 12.267 227.233 311.899 1.00 0.00 c

ATOM 4719 CA GLU M 99 11.243 228.512 315.310 1.00 0.00 c

ATOM 4720 CA SER M 100 10.804 231.987 313.849 1.00 0.00 c

ATOM 4721 CA VAL M 101 8.234 230.733 311.352 1.00 0.00 c

ATOM 4722 CA ARG M 102 4.581 229.950 312.011 1.00 0.00 c

ATOM 4723 CA VAL M 103 1.679 228.808 309.873 1.00 0.00 c

ATOM 4724 CA TYR M 104 -1.835 230.062 310.508 1.00 0.00 c

ATOM 4725 CA LEU M 105 -5.051 228.220 309.811 1.00 0.00 c

ATOM 4726 CA GLY M 106 -6.419 231.502 308.488 1.00 0.00 c

ATOM 4727 CA ASN M 107 -5.141 235.085 308.448 1.00 0.00 c

ATOM 4728 CA PRO M 108 -5.301 236.157 312.136 1.00 0.00 c

ATOM 4729 CA TYR M 109 -3.503 239.386 311.143 1.00 0.00 c

ATOM 4730 CA ASP M 110 -5.066 242.572 309.776 1.00 0.00 c

ATOM 4731 CA THR M 131 -6.167 222.186 298.589 1.00 0.00 c

ATOM 4732 CA LEU M 132 -4.309 221.403 301.791 1.00 0.00 c

ATOM 4733 CA GLY M 133 -7.747 221.926 303.271 1.00 0.00 c

ATOM 4734 CA GLU M 134 -9.209 219.055 301.296 1.00 0.00 c

ATOM 4735 CA ILE M 135 -6.269 216.800 302.085 1.00 0.00 c

ATOM 4736 CA SER M 136 -6.692 217.323 305.831 1.00 0.00 c

ATOM 4737 CA GLU M 137 -10.391 216.631 305.434 1.00 0.00 c

ATOM 4738 CA THR M 138 -9.665 213.248 303.897 1.00 0.00 c

ATOM 4739 CA LEU M 139 -7.066 212.512 306.558 1.00 0.00 c

ATOM 4740 CA GLY M 140 -9.806 212.770 309.169 1.00 0.00 c

ATOM 4741 CA ALA M 141 -8.881 216.188 310.541 1.00 0.00 c

TER 4742 ALA M 141

ATOM 4743 CA MET N 1 -11.775 167.255 336.057 1.00 0.00 c

ATOM 4744 CA ILE N 2 -13.254 164.757 333.614 1.00 0.00 c

ATOM 4745 CA GLN N 3 -11.292 165.092 330.356 1.00 0.00 c

ATOM 4746 CA GLN N 4 -9.905 162.880 327.573 1.00 0.00 c

ATOM 4747 CA GLU N 5 -8.842 159.481 328.904 1.00 0.00 c

ATOM 4748 CA SER N 6 -10.747 159.874 332.168 1.00 0.00 c

ATOM 4749 CA ARG N 7 -12.435 156.619 333.264 1.00 0.00 c

ATOM 4750 CA LEU N 8 -16.114 156.806 334.174 1.00 '0.00 c

ATOM 4751 -CA LYS N 9 -18.294 154.270 335.990 1.00 o.oo c

ATOM 4752 CA VAL N 10 -21.509 153.402 334.158 1.00 0.00 c

Appendix 1 — 193 of 372 IΛ uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu

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ATOM 4927 CA ASP 0123 111.181 170.923 273.549 1.00 0.00 c

ATOM 4928 CA ASP 0 124 109.293 171.444 270.305 1.00 0.00 c

ATOM 4929 CA PHE 0 125 108.531 173.910 267.528 1.00 0.00 c

ATOM 4930 CA SER 0 126 105.683 174.499 265.108 1.00 0.00 c

ATOM 4931 CA GLU 0 127 106.692 174.482 261.434 1.00 0.00 c

ATOM 4932 CA GLY 0 128 105.537 178.087 261.426 1.00 0.00 c

ATOM 4933 CA ALA 0 129 107.923 179.005 264.239 1.00 0.00 c

ATOM 4934 CA ARG 0 130 110.970 177.303 262.664 1.00 0.00 c

ATOM 4935 CA GLU 0 131 110.445 179.046 259.353 1.00 0.00 c

ATOM 4936 CA LYS 0 132 110.154 182.539 260.781 1.00 0.00 c

ATOM 4937 CA VAL 0 133 113.188 181.957 263.045 1.00 0.00 c

ATOM 4938 CA GLU 0 134 115.298 180.073 260.517 1.00 0.00 c

ATOM 4939 CA GLY 0 135 114.395 182.847 258.080 1.00 0.00 c

ATOM 4940 CA ALA 0 136 116.696 185.006 260.186 1.00 0.00 c

ATOM 4941 CA GLY 0 137 118.957 182.460 261.882 1.00 0.00 c

ATOM 4942 CA GLY 0 138 118.499 180.149 264.892 1.00 0.00 c

ATOM 4943 CA SER 0 139 116.459 176.961 265.464 1.00 0.00 c

ATOM 4944 CA VAL 0 140 117.999 174.432 267.959 1.00 0.00 c

ATOM 4945 CA GLU 0 141 116.172 171.753 269.967 1.00 0.00 c

ATOM 4946 CA LEU 0 142 116.227 170.959 273.714 1.00 0.00 c

ATOM 4947 CA THR 0 143 116.714 167.739 275.712 1.00 0.00 c

ATOM 4948 CA ASP 0 144 113.831 166.181 273.847 1.00 0.00 c

ATOM 4949 CA LEU 0 145 114.489 165.410 270.200 1.00 0.00 c

TER 4950 LEU 0 145

ATOM 4951 CA SER P 9 24.549 181.269 269.626 1.00 0.00 c

ATOM 4952 CA ILE P 10 25.694 178.494 271.944 1.00 0.00 c

ATOM 4953 CA LYS P 11 24.245 175.355 270.377 1.00 0.00 c

ATOM 4954 CA PRO P 12 25.304 173.654 267.097 1.00 0.00 c

ATOM 4955 CA THR P 15 29.126 173.481 265.909 1.00 0.00 c

ATOM 4956 CA ARG P 16 30.036 170.663 263.506 1.00 0.00 c

ATOM 4957 CA ARG P 17 26.559 169.223 262.950 1.00 0.00 c

ATOM 4958 CA GLU P 18 28.156 166.314 261.101 1.00 0.00 c

ATOM 4959 CA TYR P 19 29.185 166.757 264.852 1.00 0.00 c

ATOM 4960 CA ILE P 20 25.818 166.217 266.535 1.00 0.00 c

ATOM 4961 CA SER P 21 24.369 162.735 266.840 1.00 0.00 c

ATOM 4962 CA GLY P 22 21.001 161.486 268.047 1.00 0.00 c

ATOM 4963 CA ILE P 23 18.760 164.344 266.980 1.00 0.00 c

ATOM 4964 CA PRO P 24 15.048 163.465 267.370 1.00 0.00 c

ATOM 4965 CA GLY P 25 12.713 163.643 264.397 1.00 0.00 c

ATOM 4966 CA LYS P 26 10.488 166.624 263.677 1.00 0.00 c

ATOM 4967 CA GLY P 27 6.867 166.723 264.784 1.00 0.00 c

ATOM 4968 CA ILE P 28 6.003 169.095 261.950 1.00 0.00 c

ATOM 4969 CA ALA P 29 3.831 167.136 259.525 1.00 0.00 c

ATOM 4970 CA GLN P 30 3.843 169.455 256.513 1.00 0.00 c

ATOM 4971 CA PHE P 31 5.033 172.918 255.520 1.00 0.00 c

ATOM 4972 CA LYS P 32 2.934 173.241 252.397 1.00 0.00 c

ATOM 4973 CA MET P 33 -0.799 173.121 253.073 1.00 0.00 c

ATOM 4974 CA GLY P 34 -3.987 173.670 251.114 1.00 0.00 c

ATOM 4975 CA ASN P 35 -6.347 175.209 247.154 1.00 0.00 c

ATOM 4976 CA ASN P 36 -5.282 178.000 244.820 1.00 0.00 c

ATOM 4977 CA THR P 41 -5.459 181.767 243.930 1.00 0.00 c

ATOM 4978 CA TYR P 42 -4.166 184.963 243.080 1.00 0.00 c

ATOM 4979 CA PRO P 43 -4.299 187.103 245.561 1.00 0.00 c

ATOM 4980 CA ALA P 44 -5.393 188.553 249.665 1.00 0.00 c

ATOM 4981 CA GLN P 45 -2.273 187.511 251.570 1.00 0.00 c

ATOM 4982 CA VAL P 46 -2.184 187.591 255.360 1.00 0.00 c

ATOM 4983 CA GLU P 47 0.892 186.715 257.415 1.00 0.00 c

ATOM 4984 CA ASN P 48 1.636 185.649 260.985 1.00 0.00 c

ATOM 4985 CA VAL P 49 4.394 187.987 262.178 1.00 0.00 c

ATOM 4986 CA VAL P 50 6.292 187.161 265.374 1.00 0.00 c

ATOM 4987 CA GLU P 51 7.153 190.208 267.493 1.00 0.00 c

ATOM 4988 CA LYS P 52 10.124 188.923 269.525 1.00 0.00 c

ATOM 4989 CA PRO P 53 13.254 186.884 268.716 1.00 0.00 c

ATOM 4990 CA VAL P 54 12.692 183.503 270.291 1.00 0.00 c

ATOM 4991 CA GLN P 55 13.106 179.809 269.708 1.00 0.00 c

ATOM 4992 CA ILE P 56 10.085 177.707 268.851 1.00 0.00 c

ATOM 4993 CA ARG P 57 10.399 173.947 269.357 1.00 0.00 c

ATOM 4994 CA HIS P 58 8.888 171.744 266.647 1.00 0.00 c

ATOM 4995 CA ASN P 59 6.815 170.804 269.681 1.00 0.00 c

ATOM 4996 CA ALA P 60 5.079 174.158 269.305 1.00 0.00 c

ATOM 4997 CA LEU P 61 5.448 174.583 265.534 1.00 0.00 c

ATOM 4998 CA GLU P 62 3.200 171.609 264.940 1.00 0.00 c

ATOM 4999 CA ALA P 63 0.090 172.007 267.114 1.00 0.00 c

ATOM 5000 CA ALA P 64 0.371 175.746 266.505 1.00 0.00 c

ATOM 5001 CA ARG P 65 0.209 175.093 262.788 1.00 0.00 c

ATOM 5002 CA ASN P 66 -2.012 172.078 263.225 1.00 0.00 c

ATOM 5003 CA ALA P 67 -4.452 174.239 265.182 1.00 0.00 c

ATOM 5004 CA ALA P 68 -4.322 176.617 262.221 1.00 0.00 c

ATOM 5005 CA ASN P 69 -5.021 174.155 259.433 1.00 0.00 c

ATOM 5006 CA ARG P 70 -7.736 172.470 261.497 1.00 0.00 c

ATOM 5007 CA PHE P 71 -9.843 175.612 261.592 1.00 0.00 c

ATOM 5008 CA VAL P 72 -8.885 176.497 258.034 1.00 0.00 c

ATOM 5009 CA GLN P 73 -11.143 173.552 256.735 1.00 0.00 c

ATOM 5010 CA ASN P 74 -10.763 175.614 253.905 1.00 0.00 c

ATOM 5011 CA SER P 75 -9.471 177.696 251.024 1.00 0.00 c

ATOM- - 5012- CA. GLY P 76 -5.-874. 176.679.251.£04 1.00 .0.00 . c

ATOM 5013 CA LYS P 82 -2.605 177.495 250.946 1.00 0.00 c

Appendix 1 — 196 of 372 ATOM 5014 CA PHE 83 -0.742 177.576 253.868 1.00 0.00 c

ATOM 5015 CA ARG 84 .028 177.890 254.240 1.00 0.00 c

ATOM 5016 CA ILE 85 .178 177.794 257.369 1.00 0.00 c

ATOM 5017 CA ARG 86 8.489 179.408 256.423 1.00 0.00 c

ATOM 5018 CA LYS 87 10.797 178.309 259.255 1.00 0.00 c

ATOM 5019 CA PHE 88 12.402 174.918 259.929 1.00 0.00 c

ATOM 5020 CA PRO 89 13.766 173.580 263.273 1.00 0.00 c

ATOM 5021 CA PHE 90 17.539 173.727 262.793 1.00 0.00 c

ATOM 5022 CA HIS 91 18.612 174.493 266.311 1.00 0.00 c

ATOM 5023 CA VAL 92 19.396 171.381268.331 1.00 0.00 c

ATOM 5024 CA ILE 93 18.661171.697 272.048 1.00 0.00 c

ATOM 5025 CA ARG 94 20.111 169.768 275.032 1.00 0.00 c

ATOM 5026 CA GLU 95 19.367 168.989 278.701 1.00 0.00 c

ATOM 5027 CA GLN 96 20.710 167.869 282.104 1.00 0.00 c

ATOM 5028 CA ASP 97 23.517 165.415 281.269 1.00 0.00 c

ATOM 5029 CA GLY 98 25.146 166.190 284.614 .00 0.00 c

ATOM 5030 CA ASP 99 25.507 163.739 287.520 .00 0.00 c

ATOM 5031 CA GLY 100 25.087 167.072 289.249 .00 0.00 c

ATOM 5032 CA MET 101 26.868 169.866 287.407 .00 0.00 c

ATOM 5033 CA ARG 102 29.772 167.646 286.447 .00 0.00 c

ATOM 5034 CA ALA 103 30.270 166.858 282.770 .00 0.00 c

ATOM 5035 CA PRO 104 26.908 168.450 281.874 .00 0.00 c

ATOM 5036 CA PHE 105 26.548 169.521 278.269 .00 0.00 c

ATOM 5037 CA GLY 106 23.088 168.059 277.863 1.00 0.00 c

ATOM 5038 CA LYS 107 21.977 165.081 275.839 1.00 0.00 c

ATOM 5039 CA SER 108 20.188 165.822 272.561 1.00 0.00 c

ATOM 5040 CA VAL 109 16.465 166.113 273.234 1.00 0.00 c

ATOM 5041 CA GLY 110 14.955 168.295 270.526 00 0.00 c

ATOM 5042 CA THR 111 15.005 171.011 267.876 00 0.00 c

ATOM 5043 CA ALA 112 13.856 174.626 267.485 00 0.00 c

ATOM 5044 CA ALA 113 13.479 177.300 264.804 00 0.00 c

ATOM 5045 CA ARG 114 14.562 180.793 265.943 00 0.00 c

ATOM 5046 CA SER 115 12.824 183.914 264.645 1.00 0.00 c

ATOM 5047 CA HIS 116 13.296 187.651 265.045 1.00 0.00 c

ATOM 5048 CA GLY 117 11.511190.935 265.567 1.00 0.00 c

ATOM 5049 CA ALA 118 9.423 190.680 262.410 1.00 0.00 c

ATOM 5050 CA ASN 119 9.957 187.424 260.538 1.00 0.00 c

ATOM 5051 CA HIS 120 6.701 186.236 259.017 1.00 0.00 c

ATOM 5052 CA ASP 121 6.271182.755 260.467 1.00 0.00 c

ATOM 5053 CA PHE 122 3.094 181.747 258.620 1.00 0.00 c

ATOM 5054 CA ILE 123 1.871 182.980 255.243 1.00 0.00 c

ATOM 5055 CA ALA 124 -1.616 182.298 253.933 1.00 0.00 c

ATOM 5056 CA TRP 125 -3.183 183.097 250.571 1.00 0.00 c

ATOM 5057 CA VAL 126 -6.904 183.450 249.958 1.00 0.00 c

ATOM 5058 CA ASN 127 -9.767 185.336 248.309 1.00 0.00 c

ATOM 5059 CA PRO 128 -12.064 187.453 250.537 1.00 0.00 c

ATOM 5060 CA ASP 129 -12.498 184.543 252.934 1.00 0.00 c

ATOM 5061 CA PRO 130 -10.497 185.671 256.047 1.00 0.00 c

ATOM 5062 CA ALA 131 -11.528 182.899 258.404 1.00 0.00 c

ATOM 5063 CA VAL 132 -7 768 182.439 258.285 1.00 0.00 c

ATOM 5064 CA GLU 133 -7 360 185.692 260.187 1.00 0.00 c

ATOM 5065 CA PHE 134 933 183.593 262.934 1.00 0.00 c

ATOM 5066 CA ALA 135 -6. 908 180.518 262.003 1.00 0.00 c

ATOM 5067 CA TRP 136 -4. 099 182.544 263.509 00 0.00 c

ATOM 5068 CA ARG 137 -5. 804 183.874 266.585 00 0.00 c

ATOM 5069 CA ARG 138 -5.350 180.182 267.352 00 0.00 c

ATOM 5070 CA ALA 139 -1.891180.005 265.787 00 0.00 c

ATOM 5071 CA TYR 140 -0.407 182.767 267.907 00 0.00 c

ATOM 5072 CA MET 141 -1.618 181.087 271.061 00 0.00 c

ATOM 5073 CA LYS 142 0.495 177.959 271.167 00 0.00 c

ATOM 5074 CA VAL 143 3.705 179.857 270.510 1.00 0.00 c

ATOM 5075 CA THR 144 5.642 181.844 273.110 1.00 0.00 c

ATOM 5076 CA PRO 145 5.600 185.160 271.176 00 0.00 c

ATOM 5077 CA THR 146 2.967 187.851 271.049 00 0.00 c

ATOM 5078 CA VAL 147 2 263 187.751 267.336 00 0.00 c

ATOM 5079 CA ASN 148 1.227 190.247 264.657 00 0.00 c

ATOM 5080 CA ILE 149 -1. 495 189.318 262.144 00 0.00 c

ATOM 5081 CA ASP 150 -0.351 191.362 259.155 00 0.00 c

ATOM 5082 CA SER 151 -2.603 191.767 256.134 00 0.00 c

ATOM 5083 CA SER 152 -0.738 192.220 252.861 00 0.00 c

ATOM 5084 CA PRO 153 -2.234 192.431249.320 00 0.00 c

ATOM 5085 CA ALA 154 -5.761193.298 250.476 00 0.00 c

ATOM 5086 CA GLY 155 -7.237 196.764 250.104 00 0.00 c

ATOM 5087 CA ASN 156 -10.407 194.782 249.537 00 0.00 c

ATOM 5088 CA ALA 157 -11.150 195.109 253.246 00 0.00 c

TER 5089 ALA 157

ATOM 5090 CA PRO 9 44.924 171.369 234.405 1.00 0.00 c

ATOM 5091 CA MET 10 47.399 173.893 233.041 1.00 0.00 c

ATOM 5092 CA ARG 11 46.484 175.145 229.571 1.00 0.00 c

ATOM 5093 CA ARG 12 49.471 173.465 227.942 1.00 0.00 c

ATOM 5094 CA ARG 13 48.356 170.183 229.496 1.00 0.00 c

ATOM 5095 CA ARG 14 44.762 170.260 228.289 1.00 0.00 c

ATOM 5096 CA GLU 15 46.092 170.855 224.792 1.00 0.00 c

ATOM 5097 CA ALA 16 48.321 167.824 225.280 1.00 0.00 c

ATOM 5098 CA ARG 17 51.355 169.772 224.128 1.00 0.00 c

-ATOM 5099 -CA THR 18 53.-643 169.-991227.139 1.00 0.00 c

ATOM 5100 CA ASP 19 54.882 167.206 229.391 1.00 0.00 c

Appendix 1 — 197 of372 ATOM 5101 CA TYR Q 20 55.718 173.495 230.409 00 0.00 ATOM 5102 CA HIS Q 21 57.009 170.507 232.350 00 0.00 ATOM 5103 CA GLN Q 22 59.955 170.080 230.016 00 0.00 ATOM 5104 CA ARG Q 23 60.323 173.849 229.826 00 0.00 ATOM 5105 CA LEU Q 24 60.969 174.265 233.533 00 0.00 ATOM 5106 CA ARG Q 25 63.653 171.578 233.612 00 0.00 ATOM 5107 CA LEU Q 26 65.131173.420 230.650 1.00 0.00 ATOM 5108 CA LEU Q 27 65.160 176.833 232.312 1.00 0.00 ATOM 5109 CA LYS Q 28 67.005 175.302 235.272 1.00 0.00 ATOM 5110 CA SER Q 29 70.328 175.244 233.427 1.00 0.00 ATOM 5111 CA GLY Q 30 72.192 173.195 232.066 1.00 0.00 ATOM 5112 CA LYS Q 31 71.441 174.904 229.244 1.00 0.00 ATOM 5113 CA PRO Q 32 69.361 175.679 226.115 1.00 0.00 ATOM 5114 CA ARG Q 33 66.959 173.115 224.706 1.00 0.00 ATOM 5115 CA LEU Q 34 67.084 171.763 221.168 1.00 0.00 ATOM 5116 CA VAL Q 35 63.379 171.458 220.443 1.00 0.00 ATOM 5117 CA ALA Q 36 62.735 168.804 217.807 1.00 0.00 ATOM 5118 CA ARG Q 37 59.136 168.863 216.598 1.00 0.00 ATOM 5119 CA LYS Q 38 57.669 166.841 213.739 1.00 0.00 ATOM 5120 CA SER Q 39 54.832 167.492 211.320 1.00 0.00 ATOM 5121 CA ASN Q 40 53.195 165.415 208.599 1.00 0.00 ATOM 5122 CA LYS Q 41 54.999 167.372 205.894 00 0.00 ATOM 5123 CA HIS Q 42 57.742 169.167 207.817 00 0.00 ATOM 5124 CA VAL Q 43 60.319 169.273 210.593 00 0.00 ATOM 5125 CA ARG Q 44 61.044 171.993 213.158 00 0.00 ATOM 5126 CA ALA Q 45 64.226 172.696 215.135 00 0.00 ATOM 5127 CA GLN Q 46 64.370 175.467 217.730 00 0.00 ATOM 5128 CA LEU Q 47 66.911 176.358 220.397 1.00 0.00 ATOM 5129 CA VAL Q 48 65.096 177.721 223.427 1.00 0.00 ATOM 5130 CA THR Q 49 66.245 179.691 225.804 1.00 0.00 ATOM 5131 CA PRO Q 52 63.756 181.891 226.639 1.00 0.00 ATOM 5132 CA ASN Q 53 62.895 184.446 228.256 1.00 0.00 ATOM 5133 CA GLY Q 54 60.987 185.312 226.497 1.00 0.00 ATOM 5134 CA ASP Q 55 61.117 184.019 222.947 1.00 0.00 ATOM 5135 CA ASP Q 56 63.742 183.952 220.758 1.00 0.00 ATOM 5136 CA THR Q 57 62.700 182.134 217.606 1.00 0.00 ATOM 5137 CA LEU Q 58 65.288 182.228 214.818 1.00 0.00 ATOM 5138 CA ALA Q 59 63.647 180.021 212.207 1.00 0.00 ATOM 5139 CA SER Q 60 65.139 178.818 211.296 1.00 0.00 ATOM 5140 CA ALA Q 61 65.236 176.077 211.143 1.00 0.00 ATOM 5141 CA HIS Q 62 62.128 174.806 209.386 1.00 0.00 ATOM 5142 CA SER Q 63 62.663 172.229 206.637 1.00 0.00 ATOM 5143 CA SER Q 64 60.352 174.329 204.449 1.00 0.00 ATOM 5144 CA ASP Q 65 62.923 177.125 204.200 1.00 0.00 ATOM 5145 CA LEU Q 66 65.472 174.445 203.360 1.00 0.00 ATOM 5146 CA ALA Q 67 64.312 173.752 200.383 1.00 0.00 ATOM 5147 CA GLU Q 68 63.629 170.328 200.318 1.00 0.00 ATOM 5148 CA TYR Q 69 65.641 168.641 198.042 1.00 0.00 ATOM 5149 CA GLY Q 70 63.326 165.654 197.753 1.00 0.00 ATOM 5150 CA TRP 71 64.576 163.251 200.404 1.00 0.00 ATOM 5151 CA GLU Q 72 62.246 160.816 201.887 1.00 0.00 ATOM 5152 CA PRO Q 74 62.165 162.142 204.761 .00 0.00 ATOM 5153 CA THR Q 75 65.513 161.385 206.358 .00 0.00 ATOM 5154 CA GLY Q 76 67.492 164.164 204.717 .00 0.00 ATOM 5155 CA SER Q 80 65.482 166.309 205.344 .00 0.00 ATOM 5156 CA ALA Q 81 65.208 166.298 209.143 .00 0.00 ATOM 5157 CA TYR Q 82 68.973 165.961 209.546 .00 0.00 ATOM 5158 CA LEU Q 83 69.644 168.946 207.308 .00 0.00 ATOM 5159 CA THR Q 84 67.154 170.941 209.353 .00 0.00 ATOM 5160 CA GLY Q 85 68.962 170.151 212.575 .00 0.00 ATOM 5161 CA LEU Q 86 72.266 171.057 210.975 1.00 0.00 ATOM 5162 CA LEU Q 87 70.867 174.296 209.567 1.00 0.00 ATOM 5163 CA ALA Q 88 69.587 175.296 212.991 1.00 0.00 ATOM 5164 CA GLY Q 89 72.827 174.173 214.582 1.00 0.00 ATOM 5165 CA LEU Q 90 74.718 176.599 212.379 1.00 0.00 ATOM 5166 CA ARG Q 91 72.451179.548 213.117 1.00 0.00 ATOM 5167 CA ALA Q 92 72.830 178.471 216.726 1.00 0.00 ATOM 5168 CA GLN Q 93 76.580 178.920 216.501 1.00 0.00 ATOM 5169 CA GLU Q 94 76.094 182.399 215.066 1.00 0.00 ATOM 5170 CA ALA Q 95 73.893 183.385 217.994 1.00 0.00 ATOM 5171 CA GLY Q 96 76.638 182.425 220.423 1.00 0.00 ATOM 5172 CA VAL Q 97 75.223 179.068 221.477 1.00 0.00 ATOM 5173 CA GLU Q 98 77.576 176.141 222.089 1.00 0.00 ATOM 5174 CA GLU Q 99 75.517 173.396 223.703 1.00 0.00 ATOM 5175 CA ALA Q 100 72.005 172.236 224.517 1.00 0.00 ATOM 5176 CA VAL Q 101 69.856 169.321 225.662 1.00 0.00 ATOM 5177 CA LEU Q 102 67.514 167.412 223.361 1.00 0.00 ATOM 5178 CA ASP Q 103 63.799 168.102 223.781 1.00 0.00 ATOM 5179 CA ILE Q 104 61.760 165.612 221.745 1.00 0.00 ATOM 5180 CA GLY Q 105 58.533 166.660 223.430 1.00 0.00 ATOM 5181 CA LEU Q 106 55.778 164.067 223.187 1.00 0.00 ATOM 5182 CA ASN Q 107 54.946 161.144 221.907 1.00 0.00 ATOM 5183 CA SER Q 108 57.429 158.758 220.314 1.00 0.00 ATOM 5184 CA PRO Q 109 60.919 159.444 218.853 1.00 0.00 ATOM 5185 CA THR Q 110 60.117 158.266 215.336 1.00 0.00 ATOM 5186 CA PRO Q 111 62.539 159.265 212.589 1.00 0.00 ATOM 5187 CA LYS Q 114 63.929 161.843 212.940 1.00 0.00

Appendix 1 — 198 of 372 ATOM 5188 CA VAL Q 115 64.105 163.492 216.357 1.00 0.00 c

ATOM 5189 CA PHE Q 116 67.541 161.922 216.656 1.00 0.00 c

ATOM 5190 CA ALA Q 117 68.505 162.830 213.110 1.00 0.00 c

ATOM 5191 CA ILE Q 118 67.636 166.412 214.012 1.00 0.00 c

ATOM 5192 CA GLN Q 119 70.032 165.961 216.897 1.00 0.00 c

ATOM 5193 CA GLU Q 120 72.829 164.513 214.770 1.00 0.00 c

ATOM 5194 CA GLY Q 121 72.895 167.345 212.257 1.00 0.00 c

ATOM 5195 CA ALA Q 122 72.834 169.724 215.205 1.00 0.00 c

ATOM 5196 CA ILE Q 123 75.970 168.170 216.674 1.00 0.00 c

ATOM 5197 CA ASP Q 124 77.800 168.161 213.350 1.00 0.00 c

ATOM 5198 CA ALA Q 125 77.092 171.889 213.331 1.00 0.00 c

ATOM 5199 CA GLY Q 126 79.548 172.103 216.214 1.00 0.00 c

ATOM 5200 CA LEU Q 127 76.929 172.038 218.956 1.00 0.00 c

ATOM 5201 CA ASP Q 128 77.817 169.914 221.997 1.00 0.00 c

ATOM 5202 CA ILE Q 129 74.734 167.924 222.981 1.00 0.00 c

TER 5203 ILE Q 129

ATOM 5204 CA ARG R 4 -28.549 168.308 358.412 1.00 0.00 c

ATOM 5205 CA GLU R 5 -26.698 165.770 360.509 1.00 0.00 c

ATOM 5206 CA CYS R 6 -23.816 163.922 358.947 1.00 0.00 c

ATOM 5207 CA ASP R 7 -25.106 160.525 357.910 1.00 0.00 c

ATOM 5208 CA TYR R 8 -22.149 158.699 359.446 1.00 0.00 c

ATOM 5209 CA CYS R 9 -20.512 160.626 362.277 1.00 0.00 c

ATOM 5210 CA GLY R 10 -23.657 162.344 363.538 1.00 0.00 c

ATOM 5211 CA THR R 11 -22.487 165.910 364.164 1.00 0.00 c

ATOM 5212 CA ASP R 12 -24.294 168.761 362.431 1.00 0.00 c

ATOM 5213 CA ILE R 13 -23.139 169.781 358.964 1.00 0.00 c

ATOM 5214 CA GLU R 14 -22.146 173.438 358.872 1.00 0.00 c

ATOM 5215 CA PRO R 15 -24.420 174.999 356.242 1.00 0.00 c

ATOM 5216 CA GLY R 16 -22.808 175.761 352.904 1.00 0.00 c

ATOM 5217 CA THR R 17 -20.443 172.960 353.843 1.00 0.00 c

ATOM 5218 CA GLY R 18 -21.337 169.419 353.447 1.00 0.00 c

ATOM 5219 CA THR R 19 -21.742 167.007 350.572 1.00 0.00 c

ATOM 5220 CA MET R 20 -23.958 163.673 349.293 1.00 0.00 c

ATOM 5221 CA PHE R 21 -22.266 160.694 347.704 1.00 0.00 c

ATOM 5222 CA VAL R 22 -24.450 158.090 345.993 1.00 0.00 c

ATOM 5223 CA HIS R 23 -22.979 154.579 345.959 1.00 0.00 c

ATOM 5224 CA LYS R 24 -24.002 153.033 342.608 1.00 0.00 c

ATOM 5225 CA ASP R 25 -26.375 150.603 344.307 1.00 0.00 c

ATOM 5226 CA GLY R 26 -28.268 153.724 345.256 1.00 0.00 c

ATOM 5227 CA ALA R 27 -26.639 153.822 348.673 1.00 0.00 c

ATOM 5228 CA THR R 28 -26.108 157.284 350.087 1.00 0.00 c

ATOM 5229 CA THR R 29 -23.360 158.718 352.277 1.00 0.00 c

ATOM 5230 CA HIS R 30 -23.659 162.184 353.804 1.00 0.00 c

ATOM 5231 CA PHE R 31 -20.270 163.754 354.517 1.00 0.00 c

ATOM 5232 CA CYS R 32 -19.763 166.759 356.768 1.00 0.00 c

ATOM 5233 CA SER R 33 -16.094 166.203 355.928 1.00 0.00 c

ATOM 5234 CA SER R 34 -13.475 164.326 353.931 1.00 0.00 c

ATOM 5235 CA LYS R 35 -12.403 162.594 357.134 1.00 0.00 c

ATOM 5236 CA CYS R 36 -15.752 160.853 357.419 1.00 0.00 c

ATOM 5237 CA GLU R 37 -15.998 159.940 353.718 1.00 0.00 c

ATOM 5238 CA ASN R 38 -12.553 158.339 353.820 1.00 0.00 c

ATOM 5239 CA ASN R 39 -13.351 156.389 356.950 1.00 0.00 c

ATOM 5240 CA ALA R 40 -16.489 155.174 355.226 1.00 0.00 c

ATOM 5241 CA ASP R 41 -14.504 154.179 352.117 1.00 0.00 c

ATOM 5242 CA LEU R 42 -12.325 151.990 354.310 1.00 0.00 c

ATOM 5243 CA ARG R 44 -15.409 151.278 358.786 1.00 0.00 c

ATOM 5244 CA GLU R 45 -18.743 151.879 360.513 1.00 0.00 c

ATOM 5245 CA ALA R 46 -19.069 155.095 362.510 1.00 0.00 c

ATOM 5246 CA ARG R 47 -20.533 153.192 365.448 1.00 0.00 c

ATOM 5247 CA ASN R 48 -17.130 151.600 366.048 1.00 0.00 c

ATOM 5248 CA LEU R 49 -15.327 154.956 366.076 1.00 0.00 c

ATOM 5249 CA GLU R 50 -14.980 156.578 369.485 1.00 0.00 c

ATOM 5250 CA TRP R 51 -14.748 160.140 368.145 1.00 0.00 c

ATOM 5251 CA THR R 52 -18.059 159.714 366.363 1.00 0.00 c

ATOM 5252 CA ASP R 53 -21.107 161.398 367.856 1.00 0.00 c

ATOM 5253 CA THR R 54 -22.847 158.254 366.629 1.00 0.00 c

ATOM 5254 CA ALA R 55 -20.699 155.847 368.688 1.00 0.00 c

ATOM 5255 CA ARG R 56 -20.821 158.265 371.611 1.00 0.00 c

TER 5256 ARG R 56

ATOM 5257 CA MET S 1 46.946 231.411 354.196 1.00 0.00 c

ATOM 5258 CA GLU S 2 46.332 227.380 354.333 1.00 0.00 c

ATOM 5259 CA ALA S 3 47.554 224.319 356.227 1.00 0.00 c

ATOM 5260 CA LYS s 4 47.979 220.806 354.836 1.00 0.00 c

ATOM 5261 CA ALA s 5 48.309 217.262 356.213 1.00 0.00 c

ATOM 5262 CA ILE s 6 48.673 213.900 354.493 1.00 0.00 c

ATOM 5263 CA ALA s 7 48.230 210.304 355.561 1.00 0.00 c

ATOM 5264 CA ARG s 8 49.927 207.644 353.439 1.00 0.00 c

ATOM 5265 CA TYR s 9 49.454 203.904 352.980 1.00 0.00 c

ATOM 5266 CA VAL s 10 46.034 203.793 354.631 1.00 0.00 c

ATOM 5267 CA ARG s 11 44.803 200.203 354.363 1.00 0.00 c

ATOM 5268 CA ILE s 12 41.367 201.017 352.954 1.00 0.00 c

ATOM 5269 CA SER s 13 40.461 201.106 349.289 1.00 0.00 c

ATOM 5270 CA PRO s 14 40.379 204.646 347.782 1.00 0.00 c

ATOM 5271 CA ARG s 15 36.703 204.380 346.848 1.00 0.00 c

ATOM 5272 CA LYS s 16 35.500 203.898 350.408 1.00 0.00 c

ATOM 5273 CA VAL s 17 37.635 206.751 351.798 1.00 0.00 c

ATOM 5274 CA ARG s 18 ^• 36.501 209.101^' 49.010 1.00 0.00 c

Appendix 1 — 199 of 372 uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu

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ATOM 5362 CA ILE S 106 43.871 221.272 353.385 1.00 0.00 c

ATOM 5363 CA LEU S 107 42.509 223.834 355.814 1.00 0.00 c

ATOM 5364 CA GLY S 108 42.070 227.471 354.817 1.00 0.00 c

ATOM 5365 CA GLU S 109 40.573 230.648 356.325 1.00 0.00 c

ATOM 5366 CA LYS S 110 37.071 231.623 355.346 1.00 0.00 c

TER 5367 LYS S 110

ATOM 5368 CA SER T 1 90.505 164.084 369.282 1.00 0.00 c

ATOM 5369 CA TRP T 2 86.853 164.827 370.167 1.00 0.00 c

ATOM 5370 CA ASP T 3 85.879 165.596 373.778 1.00 0.00 c

ATOM 5371 CA VAL T 4 82.984 164.044 375.696 1.00 0.00 c

ATOM 5372 CA ILE T 5 81.490 166.991 377.562 1.00 0.00 c

ATOM 5373 CA LYS T 6 80.817 170.102 375.453 1.00 0.00 c

ATOM 5374 CA HIS T 7 79.269 172.449 377.993 1.00 0.00 c

ATOM 5375 CA PRO T 8 76.546 172.578 380.626 1.00 0.00 c

ATOM 5376 CA HIS T 9 73.043 172.580 379.194 1.00 0.00 c

ATOM 5377 CA VAL T 10 71.541 175.305 381.321 1.00 0.00 c

ATOM 5378 CA THR T 11 67.813 175.900 381.041 1.00 0.00 c

ATOM 5379 CA GLU T 12 64.879 176.371 383.389 1.00 0.00 c

ATOM 5380 CA LYS T 13 64.100 172.665 383.171 1.00 0.00 c

ATOM 5381 CA ALA T 14 67.724 171.775 383.894 1.00 0.00 c

ATOM 5382 CA MET T 15 67.627 173.992 386.963 1.00 0.00 c

ATOM 5383 CA ASN T 16 64.659 172.046 388.311 1.00 0.00 c

ATOM 5384 CA ASP T 17 66.374 168.675 387.887 1.00 0.00 c

ATOM 5385 CA MET T- 18 69.435 170.179 389.521 1.00 0.00 c

ATOM 5386 CA ASP T 19 67.370 171.495 392.447 1.00 0.00 c

ATOM 5387 CA PHE T 20 64.866 168.710 393.045 1.00 0.00 c

ATOM 5388 CA ASN T 22 70.227 166.387 392.015 1.00 0.00 c

ATOM 5389 CA LYS T 23 70.759 166.116 388.262 1.00 0.00 c

ATOM 5390 CA LEU T 24 73.192 167.985 386.018 1.00 0.00 c

ATOM 5391 CA GLN T 25 72.473 168.387 382.306 1.00 0.00 c

ATOM 5392 CA PHE T 26 75.199 168.706 379.672 1.00 0.00 c

ATOM 5393 CA ALA T 27 75.560 168.972 375.924 1.00 0.00 c

ATOM 5394 CA VAL T 28 77.795 166.089 374.904 1.00 0.00 c

ATOM 5395 CA ASP T 29 79.281 164.602 371.773 1.00 0.00 c

ATOM 5396 CA ASP T 30 76.673 162.377 370.173 1.00 0.00 c

ATOM 5397 CA ARG T 31 79.350 159.749 369.686 1.00 0.00 c

ATOM 5398 CA ALA T 32 79.627 159.347 373.469 1.00 0.00 c

ATOM 5399 CA SER T 33 77.850 156.590 375.374 1.00 0.00 c

ATOM 5400 CA LYS T 34 76.206 156.838 378.768 1.00 0.00 c

ATOM 5401 CA GLY T 35 79.198 155.177 380.408 1.00 0.00 c

ATOM 5402 CA GLU T 36 81.558 157.645 378.756 1.00 0.00 c

ATOM 5403 CA VAL T 37 79.531 160.568 380.023 1.00 0.00 c

ATOM 5404 CA ALA T 38 79.288 158.962 383.439 1.00 0.00 c

ATOM 5405 CA ASP T 39 83.063 158.790. 383.598 1.00 0.00 c

ATOM 5406 CA ALA T 40 84.008 162.096 381.988 1.00 0.00 c

ATOM 5407 CA VAL T 41 81.646 163.926 384.307 1.00 0.00 c

ATOM 5408 CA GLU T 42 83.153 162.150 387.300 1.00 0.00 c

ATOM 5409 CA GLU T 43 86.711 162.820 386.177 1.00 0.00 c

ATOM 5410 CA GLN T 44 86.092 166.552 385.876 1.00 0.00 c

ATOM 5411 CA TYR T 45 84.199 167.068 389.113 1.00 0.00 c

ATOM 5412 CA ASP T 46 84.628 165.514 392.544 1.00 0.00 c

ATOM 5413 CA VAL T 47 81.306 163.700 392.104 1.00 0.00 c

ATOM 5414 CA THR T 48 79.880 160.181 391.898 1.00 0.00 c

ATOM 5415 CA VAL T 49 77.545 159.557 388.959 1.00 0.00 c

ATOM 5416 CA GLU T 50 74.555 157.406 389.812 1.00 0.00 c

ATOM 5417 CA GLN T 51 72.625 157.446 386.554 1.00 0.00 c

ATOM 5418 CA VAL T 52 72.764 158.940 383.076 1.00 0.00 c

ATOM 5419 CA ASN T 53 69.904 159.555 380.668 1.00 0.00 c

ATOM 5420 CA THR T 54 70.473 160.275 377.006 1.00 0.00 c

ATOM 5421 CA GLN T 55 68.710 162.174 374.271 1.00 0.00 c

ATOM 5422 CA ASN T 56 69.798 162.968 370.726 1.00 0.00 c

ATOM 5423 CA THR T 57 68.432 166.502 370.492 1.00 0.00 c

ATOM 5424 CA MET T 58 66.584 168.131 367.611 1.00 0.00 c

ATOM 5425 CA ASP T 59 69.472 170.545 367.814 1.00 0.00 c

ATOM 5426 CA GLY T 60 71.976 168.112 366.352 1.00 0.00 c

ATOM 5427 CA GLU T 61 73.673 167.800 369.758 1.00 0.00 c

ATOM 5428 CA LYS T 62 73.379 164.997 372.340 1.00 0.00 c

ATOM 5429 CA LYS T 63 71.938 165.865 375.727 1.00 0.00 c

ATOM 5430 CA ALA T 64 72.764 163.985 378.910 1.00 0.00 c

ATOM 5431 CA VAL T 65 70.922 164.200 382.227 1.00 0.00 c

ATOM 5432 CA VAL T 66 73.287 162.883 384.891 1.00 0.00 c

ATOM 5433 CA ARG T 67 71.805 162.104 388.325 1.00 0.00 c

ATOM 5434 CA LEU T 68 74.377 162.697 391.060 1.00 0.00 c

ATOM 5435 CA SER T 69 74.985 160.734 394.248 1.00 0.00 c

ATOM 5436 CA GLU T 70 73.141 161.587 397.424 1.00 0.00 c

ATOM 5437 CA ASP T 71 76.528 163.001 398.462 1.00 0.00 c

ATOM 5438 CA ASP T 72 76.887 165.710 395.801 1.00 0.00 c

ATOM 5439 CA ASP T 73 75.027 169.009 394.991 1.00 0.00 c

ATOM 5440 CA GLN T 75 77.440 172.373 391.128 1.00 0.00 c

ATOM 5441 CA GLU T 76 77.113 175.422 388.911 1.00 0.00 c

ATOM 5442 CA VAL T 77 79.801 177.902 390.012 1.00 0.00 c

ATOM 5443 CA ALA T 78 81.842 174.684 390.123 1.00 0.00 c

TER 5444 ALA T 78

ATOM 5445 CA SER u 1 101.138 196.710 338.094 1.00 0.00 c

ATOM 5446 CA LYS u 2 99.836 199.217 335.521 1.00 0.00 c

ATOM - • 5447 GA- GLN u 3 - 96.287 197.801 335.-588 1.00 0.00 c

ATOM 5448 CA PRO u 4 93.949 199.958 337.739 1.00 0.00 c

Appendix 1 — 201 of 372 uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu

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ATOM 273 CG LYS 108 36.494 121.511 299.767 1.00 26.98 6

ATOM 274 CD LYS 108 36.090 120.131 300.268 1.00 32.74 6

ATOM 275 CE LYS 108 36.973 119.038 299.651 1.00 36.59 6

ATOM 276 NZ LYS 108 36.871 118.965 298.157 1.00 36.43 7

ATOM 277 H LYS 108 33.578 124.123 298.928 1.00 0.00 1

ATOM 278 1HZ LYS 108 35.895 118.757 297.895 1.00 0.00 6

ATOM 279 2HZ LYS 108 37.184 119.866 297.748 1.00 0.00 6

ATOM 280 3HZ LYS 108 37.486 118.195 297.826 1.00 0.00 6

ATOM 281 N PHE 109 35.658 123.162 296.502 1.00 13.80 7

ATOM 282 CA PHE 109 36.262 122.977 295.183 1.00 11.07 6

ATOM 283 C PHE 109 36.860 124.258 294.642 1.00 9.79 6

ATOM 284 O PHE 109 37.974 124.268 294.166 1.00 9.05 8

ATOM 285 CB PHE 109 35.237 122.442 294.186 1.00 9.30 6

ATOM 286 CG PHE 109 34.817 121.049 294.476 1.00 11.63 6

ATOM 287 CDl PHE 109 35.757 120.074 294.774 1.00 12.62 6

ATOM 288 CD2 PHE 109 33.485 120.693 294.369 1.00 14.50 6

ATOM 289 CEl PHE 109 35.376 118.758 294.936 1.00 12.77 6

ATOM 290 CE2 PHE 109 33.080 119.381 294.532 1.00 13.93 6

ATOM 291 CZ PHE 109 34.036 118.401 294.809 1.00 14.10 6

ATOM 292 H PHE 109 34.702 123.093 296.670 1.00 0.00 1

ATOM 293 N LEU 110 36.150 125.371 294.827 1.00 8.43 7

ATOM 294 CA LEU 110 36.599 126.656 294.321 1.00 8.86 6

ATOM 295 C LEU 110 37.831 127.151 295.054 1.00 10.22 6

ATOM 296 O LEU 110 38.727 127.725 294.424 1.00 8.99 8

ATOM 297 CB LEU 110 35.495 127.705 294.419 1.00 7.98 6

ATOM 298 CG LEU 110 34.360 127.466 293.429 1.00 7.05 6

ATOM 299 CDl LEU 110 33.117 128.163 293.960 1.00 10.45 6

ATOM 300 CD2 LEU 110 34.731 127.981 292.056 1.00 3.62 6

ATOM 301 H LEU 110 35.337 125.307 295.352 1.00 0.00 1

ATOM 302 N GLU 111 37.852 126.971 296.378 1.00 9.94 7

ATOM 303 CA GLU 111 39.014 127.315 297.201 1.00 13.93 6

ATOM 304 C GLU 111 40.239 126.486 296.805 1.00 14.78 6

ATOM 305 0 GLU 111 41.360 126.950 296.942 1.00 16.10 8

ATOM 306 CB GLU 111 38.724 127.078 298.688 1.00 16.04 6

ATOM 307 CG GLU 111 37.724 128.038 299.356 1.00 21.14 6

ATOM 308 CD GLU 111 38.276 129.447 299.536 1.00 27.14 6

ATOM 309 OEl GLU 111 39.157 129.848 298.751 1.00 31.29 8

ATOM 310 OE2 GLU 111 37.802 130.170 300.446 1.00 27.84 8

ATOM 311 H GLU 111 37.156 126.509 296.878 1.00 0.00 1

ATOM 312 N LYS 112 40.023 125.263 296.334 1.00 15.55 7

ATOM 313 CA LYS 112 41.107 124.420 295.828 1.00 18.18 6

ATOM 314 C LYS 112 41.560 124.791 294.406 1.00 18.07 6

ATOM 315 0 LYS 112 42.450 124.157 293.861 1.00 18.96 8

ATOM 316 CB LYS 112 40.716 122.931 295.857 1.00 20.33 6

ATOM 317 CG LYS 112 40.209 122.401 297.205 1.00 26.65 6

ATOM 318 CD LYS 112 41.038 122.908 298.400 1.00 29.55 6

ATOM 319 CE LYS 112 40.255 122.845 299.730 1.00 31.52 6

ATOM 320 NZ LYS 112 39.350 124.023 299.963 1.00 26.10 7

ATOM 321 H LYS 112 39.119 124.954 296.264 1.00 0.00 1

ATOM 322 1HZ LYS 112 39.919 124.894 299.965 1.00 0.00 6

ATOM 323 2HZ LYS 112 38.656 124.048 299.193 1.00 0.00 6

ATOM 324 3HZ LYS 112 38.887 123.908 300.878 1.00 0.00 6

ATOM 325 N GLY 113 40.866 125.739 293.770 1.00 16.98 7

ATOM 326 CA GLY 113 41.274 126.233 292.455 1.00 13.36 6

ATOM 327 C GLY 113 40.540 125.573 291.297 1.00 14.55 6

ATOM 328 0 GLY 113 40.859 125.769 290.107 1.00 14.78 8

ATOM 329 H GLY 113 40.199 126.226 294.285 1.00 0.00 1

ATOM 330 N ASP 114 39.570 124.717 291.625 1.00 12.53 7

ATOM 331 CA ASP 114 38.844 124.014 290.588 1.00 11.88 6

ATOM 332 C ASP 114 37.558 124.698 290.217 1.00 13.53 6

ATOM 333 0 ASP 114 37.018 125.488 290.981 1.00 13.62 8

ATOM 334 CB ASP 114 38.549 122.581 290.987 1.00 12.76 6

ATOM 335 CG ASP 114 39.801 121.714 290.980 1.00 14.48 6

ATOM 336 ODl ASP 114 40.766 121.983 290.223 1.00 19.52 8

ATOM 337 OD2 ASP 114 39.811 120.770 291.767 1.00 18.28 8

ATOM 338 H ASP 114 39.412 124.580 292.600 1.00 0.00 1

ATOM 339 N LYS 115 37.166 124.538 288.962 1.00 13.84 7

ATOM 340 CA LYS 115 35.911 125.122 288.530 1.00 12.52 6

ATOM 341 C LYS 115 34.761 124.229 288.953 1.00 9.34 6

ATOM 342 0 LYS 115 34.956 123.070 289.312 1.00 9.03 8

ATOM 343 CB LYS 115 35.894 125.341 287.025 1.00 11.39 6

ATOM 344 CG LYS 115 36.823 126.434 286.588 1.00 13.85 6

ATOM 345 CD LYS 115 36.766 126.572 285.095 1.00 14.94 6

ATOM 346 CE LYS 115 37.738 127.616 284.657 1.00 15.10 6

ATOM 347 NZ LYS 115 37.701 127.745 283.196 1.00 16.84 7

ATOM 348 H LYS 115 37.712 123.969 288.383 1.00 0.00 1

ATOM 349 1HZ LYS 115 37.970 126.854 282.749 1.00 0.00 6

ATOM 350 2HZ LYS 115 36.765 128.074 282.892 1.00 0.00 6

ATOM 351 3HZ LYS 115 38.371 128.484 282.929 1.00 0.00 6

ATOM 352 N VAL 116 33.584 124.814 289.030 1.00 10.84 7

ATOM 353 CA VAL 116 32.412 124.077 289.500 1.00 10.14 6

ATOM 354 C VAL 116 31.262 124.178 288.486 1.00 7.46 6

ATOM 355 0 VAL 116 30.830 125.256 288.111 1.00 7.64 8

ATOM 356 CB VAL 116 31.940 124.581 290.925 1.00 10.98 6

ATOM 357 CGI VAL 116 30.642 123.906 291.303 1.00 11.74 6

ATOM 358 CG2 VAL 116 ^' '32.999 124.245 292.007 1.00 9.84 6

Appendix 1 — 209 of 372 ATOM 359 H VAL 116 33.,518 125.749 288.786 1.00 0.00 1

ATOM 360 N LYS 117 30. ,775 123.024 288.051 1.00 9.26 7

ATOM 361 CA LYS 117 29. ,595 122.973 287.212 1.00 9.73 6

ATOM 362 C LYS 117 28. ,450 122.477 288.083 1.00 9.31 6

ATOM 363 0 LYS 117 28. ,530 121.391 288.633 1.00 8.75 8

ATOM 364 CB LYS 117 29. ,798 122.035 286.026 1.00 11.26 6

ATOM 365 CG LYS 117 28. ,570 121.945 285.120 1.00 13.83 6

ATOM 366 CD LYS 117 28. ,661 120.792 284.135 1.00 16.84 6

ATOM 367 CE LYS 117 27. ,429 120.742 283.214 1.00 20.32 6

ATOM 368 NZ LYS 117 27. 419 119.690 282.133 1.00 23.52 7

ATOM 369 H LYS 117 31. ,194 122.196 288.390 1.00 0.00 1

ATOM 370 1HZ LYS 117 27. ,506 118.747 282.577 1.00 0.00 6

ATOM 371 2HZ LYS 117 26. ,511 119.710 281.622 1.00 0.00 6

ATOM 372 3HZ LYS 117 28. ,213 119.807 281.468 1.00 0.00 6

ATOM 373 N ALA 118 27. ,504 123.378 288.375 1.00 9.50 7

ATOM 374 CA ALA 118 26. ,341 123.070 289.219 1.00 9.35 6

ATOM 375 C ALA 118 25. ,199 122.686 288.314 1.00 10.32 6

ATOM 376 0 ALA 118 24. ,807 123.472 287.464 1.00 10.40 8

ATOM 377 CB ALA 118 25. ,941 124.282 290.041 1.00 6.15 6

ATOM 378 H ALA 118 27. ,641 124.283 288.024 1.00 0.00 1

ATOM 379 N THR 119 24. ,709 121.467 288.464 1.00 9.87 7

ATOM 380 CA THR 119 23. ,693 120.960 287.556 1.00 13.42 6

ATOM 381 C THR 119 22. ,391 120.510 288.234 1.00 13.24 6

ATOM 382 0 THR 119 22. ,396 119.934 289.301 1.00 12.28 8

ATOM 383 CB THR 119 24, ,237 119.784 286.695 1.00 14.57 6

ATOM 384 OGl THR 119 25. ,529 120.130 286.177 1.00 19.60 8

ATOM 385 CG2 THR 119 23. ,323 119.544 285.515 1.00 18.23 6

ATOM 386 H THR 119 25. ,083 120.896 289.182 1.00 0.00 1

ATOM 387 HGl THR 119 26. ,171 120.252 286.888 1.00 0.00 1

ATOM 388 N ILE 120 21. ,276 120.808 287.585 1.00 13.58 7

ATOM 389 CA ILE 120 19. ,958 120.341 287.990 1.00 14.88 6

ATOM 390 C ILE 120 19, ,363 119.504 286.852 1.00 15.47 6

ATOM 391 0 ILE 120 19. ,215 119.993 285.738 1.00 13.40 8

ATOM 392 CB ILE 120 19. ,018 121.547 288.278 1.00 16.52 6

ATOM 393 CGI ILE 120 19. ,523 122.341 289.495 1.00 14.87 6

ATOM 394 CG2 ILE 120 17. .584 121.056 288.495 1.00 16.03 6

ATOM 395 CDl ILE 120 18, ,822 123.648 289.649 1.00 14.91 6

ATOM 396 H ILE 120 21, .374 121.241 286.712 1.00 0.00 1

ATOM 397 N ARG 121 19. ,104 118.223 287.107 1.00 15.44 7

ATOM 398 CA ARG 121 18, ,483 117.384 286.095 1.00 20.43 6

ATOM 399 C ARG 121 16. ,987 117.289 286.403 1.00 21.42 6

ATOM 400 0 ARG 121 16. ,573 116.824 287.481 1.00 23.74 8

ATOM 401 CB ARG 121 19. .123 115.985 286.017 1.00 23.44 6

ATOM 402 CG ARG 121 18. .651 115.154 284.796 1.00 32.86 6

ATOM 403 CD ARG 121 19. ,364 113.783 284.623 1.00 38.52 6

ATOM 404 NE ARG 121 20. ,746 113.886 284.128 1.00 42.58 7

ATOM 405 CZ ARG 121 21. ,094 114.078 282.856 1.00 43.58 6

ATOM 406 NH1 ARG 121 20, ,183 114.405 281.943 1.00 45.56 7

ATOM 407 NH2 ARG 121 22. .376 114.091 282.525 1.00 45.51 7

ATOM 408 H ARG 121 19, ,288 117.866 288.002 1.00 0.00 1

ATOM 409 HE ARG 121 21, ,465 113.682 284.754 1.00 0.00 1

ATOM 410 1HH ARG 121 19, .208 114.386 282.151 1.00 0.00 6

ATOM 411 2HH ARG 121 20, .473 114.593 280.997 1.00 0.00 6

ATOM 412 1HH ARG 121 23, ,083 113.955 283.220 1.00 0.00 6

ATOM 413 2HH ARG 121 22, ,650 114.352 281.596 1.00 0.00 6

ATOM 414 N PHE 122 16, ,190 117.890 285.524 1.00 20.48 7

ATOM 415 CA PHE 122 14, ,758 117.978 285.725 1.00 22.57 6

ATOM 416 C PHE 122 14, ,033 116.687 285.374 1.00 24.27 6

ATOM 417 0 PHE 122 14, ,350 116.041 284.380 1.00 24.79 8

ATOM 418 CB PHE 122 14, ,210 119.121 284.896 1.00 20.89 6

ATOM 419 CG PHE 122 14, ,655 120.451 285.368 1.00 21.85 6

ATOM 420 CDl PHE 122 14, ,363 120.862 286.670 1.00 23.46 6

ATOM 421 CD2 PHE 122 15, ,355 121.304 284.538 1.00 22.65 6

ATOM 422 CEl PHE 122 14, ,759 122.104 287.126 1.00 22.80 6

ATOM 423 CE2 PHE 122 15, .745 122.552 284.983 1.00 22.50 6

ATOM 424 CZ PHE 122 15, .447 122.949 286.285 1.00 21.54 6

ATOM 425 H PHE 122 16, .602 118.274 284.722 1.00 0.00 1

ATOM 426 N LYS 123 13, .147 116.258 286.269 1.00 24.63 7

ATOM 427 CA LYS 123 12, .257 115.117 286.028 1.00 26.47 6

ATOM 428 C LYS 123 10, .871 115.658 285.699 1.00 23.52 6

ATOM 429 0 LYS 123 10, .433 116.645 286.280 1.00 23.92 8

ATOM 430 CB LYS 123 12, .198 114.200 287.261 1.00 29.47 6

ATOM 431 CG LYS 123 13, ,563 113.689 287.738 1.00 35.55 6

ATOM 432 CD LYS 123 14, ,373 113.024 286.594 1.00 39.61 6

ATOM 433 CE LYS 123 15, ,764 112.558 287.056 1.00 41.09 6

ATOM 434 NZ LYS 123 16, ,603 113.672 287.596 1.00 43.78 7

ATOM 435 H LYS 123 13, ,009 116.781 287.067 1.00 0.00 1

ATOM 436 1HZ LYS 123 16, .133 114.119 288.415 1.00 0.00 6

ATOM 437 2HZ LYS 123 17, ,525 113.311 287.918 1.00 0.00 6

ATOM 438 3HZ LYS 123 16, .743 114.389 286.859 1.00 0.00 6

ATOM 439 N GLY 124 10, .283 115.149 284.631 1.00 21.81 7

ATOM 440 CA GLY 124 8, .982 115.629 284.220 1.00 21.52 6

ATOM 441 C GLY 124 8, .971 117.029 283.641 1.00 19.66 6

ATOM 442 0 GLY 124 10, .006 117.670 283.504 1.00 20.79 8

ATOM 443 H GLY 124 10, .710 114.422 284.126 1.00 0.00 1

ATOM 444 N ARG 125 7, .781 117.537 283.365 1.00 19.55 7

ATOM 445^' CA ARG 125 7, .649 118.793 282.663 1.00 19.50 6

Appendix 1 — 210 of 372

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ATOM 420 c LEU 43 57.021 94.435 262.585 1.00 6.83 6

ATOM 421 0 LEU 43 57.906 93.621 262.303 1.00 6.50 8

ATOM 422 CB LEU 43 55.004 95.168 261.282 1.00 6.97 6

ATOM 423 CG LEU 43 54.018 96.323 261.071 1.00 8.67 6

ATOM 424 CDl LEU 43 54.698 97.622 260.722 1.00 7.64 6

ATOM 425 CD2 LEU 43 52.999 95.938 260.031 1.00 6.81 6

ATOM 426 H LEU 43 57.319 94.298 259.973 1.00 0.00 1

ATOM 427 N ASP 44 56.466 94.506 263.789 1.00 5.77 7

ATOM 428 CA ASP 44 56.882 93.628 264.879 1.00 5.91 6

ATOM 429 C ASP 44 55.811 92.581 265.146 1.00 5.58 6

ATOM 430 0 ASP 44 54.641 92.782 264.820 1.00 5.64 8

ATOM 431 CB ASP 44 57.080 94.429 266.172 1.00 5.98 6

ATOM 432 CG ASP 44 58.132 95.513 266.044 1.00 6.05 6

ATOM 433 ODl ASP 44 59.312 95.183 265.846 1.00 5.58 8

ATOM 434 OD2 ASP 44 57.771 96.698 266.161 1.00 6.49 8

ATOM 435 H ASP 44 55.719 95.116 263.957 1.00 0.00 1

ATOM 436 N LEU 45 56.229 91.468 265.737 1.00 5.66 7

ATOM 437 CA LEU 45 55.324 90.389 266.121 1.00 5.77 6

ATOM 438 C LEU 45 55.157 90.627 267.621 1.00 5.67 6

ATOM 439 0 LEU 45 56.118 90.510 268.377 1.00 5.69 8

ATOM 440 CB LEU 45 55.973 89.026 265.875 1.00 6.27 6

ATOM 441 CG LEU 45 55.081 87.804 266.127 1.00 7.35 6

ATOM 442 CDl LEU 45 53.933 87.787 265.142 1.00 7.25 6

ATOM 443 CD2 LEU 45 55.900 86.536 265.996 1.00 7.76 6

ATOM 444 H LEU 45 57.177 91.383 265.943 1.00 0.00 1

ATOM 445 N VAL 46 53.957 91.002 268.043 1.00 5.58 7

ATOM 446 CA VAL 46 53.713 91.304 269.448 1.00 5.58 6

ATOM 447 C VAL 46 52.793 90.292 270.132 1.00 5.58 6

ATOM 448 0 VAL 46 51.700 90.004 269.644 1.00 5.58 8

ATOM 449 CB VAL 46 53.119 92.730 269.589 1.00 5.58 6

ATOM 450 CGl VAL 46 52.943 93.100 271.049 1.00 6.30 6

ATOM 451 CG2 VAL 46 54.015 93.738 268.877 1.00 6.25 6

ATOM 452 H VAL 46 53.222 91.080 267.404 1.00 0.00 1

ATOM 453 N LEU 47 53.241 89.763 271.266 1.00 5.58 7

ATOM 454 CA LEU 47 52.450 88.795 272.013 1.00 6.29 6

ATOM 455 C LEU 47 51.401 89.555 272.826 1.00 5.74 6

ATOM 456 0 LEU 47 51.664 89.992 273.944 1.00 5.76 8

ATOM 457 CB LEU 47 53.364 87.962 272.924 1.00 7.05 6

ATOM 458 CG LEU 47 52.726 86.772 273.653 1.00 7.11 6

ATOM 459 CDl LEU 47 52.080 85.831 272.642 1.00 7.12 6

ATOM 460 CD2 LEU 47 53.776 86.028 274.478 1.00 8.11 6

ATOM 461 H LEU 47 54.113 90.045 271.615 1.00 0.00 1

ATOM 462 N VAL 48 50.213 89.724 272.258 1.00 5.92 7

ATOM 463 CA VAL 48 49.148 90.464 272.929 1.00 6.65 6

ATOM 464 C VAL 48 48.301 89.654 273.905 1.00 6.57 6

ATOM 465 0 VAL 48 47.662 90.230 274.782 1.00 7.39 8

ATOM 466 CB VAL 48 48.234 91.207 271.915 1.00 5.75 6

ATOM 467 CGl VAL 48 49.052 92.233 271.146 1.00 5.85 6

ATOM 468 CG2 VAL 48 47.575 90.218 270.952 1.00 5.75 6

ATOM 469 H VAL 48 50.070 89.341 271.365 1.00 0.00 1

ATOM 470 N ALA 49 48.280 88.335 273.748 1.00 6.18 7

ATOM 471 CA ALA 49 47.511 87.476 274.645 1.00 6.65 6

ATOM 472 C ALA 49 48.356 86.246 274.966 1.00 7.16 6

ATOM 473 0 ALA 49 48.130 85.162 274.424 1.00 6.49 8

ATOM 474 CB ALA 49 46.188 87.075 274.001 1.00 6.22 6

ATOM 475 H ALA 49 48.776 87.938 273.002 1.00 0.00 1

ATOM 476 N PRO 50 49.312 86.394 275.897 1.00 8.35 7

ATOM 477 CA PRO 50 50.228 85.338 276.330 1.00 8.58 6

ATOM 478 C PRO 50 49.565 84.076 276.841 1.00 9.39 6

ATOM 479 0 PRO 50 50.055 82.976 276.597 1.00 9.26 8

ATOM 480 CB PRO 50 51.024 86.006 277.456 1.00 8.84 6

ATOM 481 CG PRO 50 50.954 87.448 277.124 1.00 9.22 6

ATOM 482 CD PRO 50 49.524 87.613 276.697 1.00 7.93 6

ATOM 483 N ASN 51 48.443 84.231 277.534 1.00 9.48 7

ATOM 484 CA ASN 51 47.756 83.085 278.109 1.00 10.67 6

ATOM 485 C ASN 51 46.613 82.478 277.301 1.00 11.09 6

ATOM 486 0 ASN 51 45.917 81.586 277.786 1.00 10.91 8

ATOM 487 CB ASN 51 47.309 83.407 279.538 1.00 12.24 6

ATOM 488 CG ASN 51 48.478 83.753 280.443 1.00 13.54 6

ATOM 489 ODl ASN 51 48.519 84.825 281.043 1.00 14.69 8

ATOM 490 ND2 ASN 51 49.449 82.860 280.525 1.00 13.61 7

ATOM 491 H ASN 51 48.059 85.127 277.661 1.00 0.00 1

ATOM 492 1HD ASN 51 50.227 83.046 281.089 1.00 0.00 6

ATOM 493 2HD ASN 51 49.353 82.035 280.007 1.00 0.00 6

ATOM 494 N ALA 52 46.422 82.953 276.072 1.00 11.13 7

ATOM 495 CA ALA 52 45.374 82.414 275.214 1.00 9.83 6

ATOM 496 C ALA 52 45.880 81.090 274.654 1.00 9.44 6

ATOM 497 0 ALA 52 47.080 80.808 274.714 1.00 9.05 8

ATOM 498 CB ALA 52 45.056 83.378 274.085 1.00 9.53 6

ATOM 499 H ALA 52 47.013 83.653 275.729 1.00 0.00 1

ATOM 500 N LYS 53 44.974 80.274 274.123 1.00 9.03 7

ATOM 501 CA LYS 53 45.347 78.971 273.574 1.00 9.84 6

ATOM 502 C LYS 53 44.936 78.801 272.113 1.00 8.68 6

ATOM 503 0 LYS 53 43.747 78.730 271.812 1.00 9.64 8

ATOM 504 CB LYS 53 44.723 77.840 274.399 1.00 12.61 6

ATOM -505 CG LYS 53 -45.207 77.7-48 275.833 1.00 15.82 6

ATOM 506 CD LYS 53 44.700 76.464 276.477 1.00 19.19 6

Appendix 1 — 221 of 372 gggggg8888ggggggggggg

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ATOM 681 N GLN 70 51.739 105.865 275.916 1.00 20.05 ATOM 682 CA GLN 70 52.347 106.732 276.918 1.00 21.72 ATOM 683 C GLN 70 51.884 108.168 276.737 1.00 22.64 ATOM 684 O GLN 70 51.697 108.897 277.709 1.00 21.75 ATOM 685 CB GLN 70 53.863 106.657 276.832 1.00 22.55 ATOM 686 CG GLN 70 54.409 105.301277.211 1.00 25.02 ATOM 687 CD GLN 70 55.898 105.228 277.041 1.00 26.22 ATOM 688 OEl GLN 70 56.627 104.937 277.990 1.00 27.03 ATOM 689 NE2 GLN 70 56.369 105.499 275.832 1.00 26.76 ATOM 690 H GLN 70 52.303 105.469 275.218 1.00 0.00 ATOM 691 1HE GLN 70 57.342 105.540 275.725 1.00 0.00 ATOM 692 2HE GLN 70 55.742 105.683 275.108 1.00 0.00 ATOM 693 N LYS 71 51.714 108.566 275.483 1.00 23.61 ATOM 694 CA LYS 71 51.252 109.904 275.148 1.00 24.80 ATOM 695 C LYS 71 49.881 110.074 275.800 .00 25.43 ATOM 696 O LYS 71 49.660 110.998 276.580 .00 23.88 ATOM 697 CB LYS 71 51.123 110.019 273.628 .00 25.01 ATOM 698 CG LYS 71 50.893 111.415 273.088 .00 25. 92 ATOM 699 CD LYS 71 50.632 111.352 271.587 .00 27.18 ATOM 700 CE LYS 71 50.863 112.695 270.922 .00 27. 36 ATOM 701 NZ LYS 71 52.288 113.119 271.078 1.00 28. 59 ATOM 702 H LYS 71 51.909 107.941 274.757 1.00 00 ATOM 703 1HZ LYS 71 52.917 112.419 270.639 1.00 00 ATOM 704 2HZ LYS 71 52.437 114.047 270.635 1.00 00 ATOM 705 3HZ LYS 71 52.511113.201 272.091 00 0.00 ATOM 706 N LYS 72 48.986 109.137 275.504 ,00 26.73 ATOM 707 CA LYS 72 47.623 109.134 276.033 00 28.43 ATOM 708 C LYS 72 47.581 109.281 277.551 00 28. 72 ATOM 709 0 LYS 72 46.865 110.138 278.078 00 28.22 ATOM 710 CB LYS 72 46.916 107.847 275.592 00 28.25 ATOM 711 CG LYS 72 45.594 107.557 276.289 00 29.22 ATOM 712 CD LYS 72 44.859 106.408 275.608 00 30. 32 ATOM 713 CE LYS 72 45.741 105.170 275.457 00 30. 98 ATOM 714 NZ LYS 72 46.170 104.575 276.754 00 30. 82 ATOM 715 H LYS 72 49.250 108.408 274.902 1.00 0.00 ATOM 716 1HZ LYS 72 45.331 104.290 277.303 1.00 0.00 ATOM 717 2HZ LYS 72 46.764 103.740 276.585 1.00 0.00 ATOM 718 3HZ LYS 72 46.717 105.286 277.282 1.00 0.00 ATOM 719 N GLU 73 48.360 108.459 278.246 1.00 29. 32 ATOM 720 CA GLU 73 48.416 108.495 279.703 1.00 30.37 ATOM 721 GLU 73 48.877 109.847 280.237 1.00 29.33 ATOM 722 GLU 73 48.274 110.395 281.162 28.80 ATOM 723 CB GLU 73 49.336 107.389 280.225 31.22 ATOM 724 CG GLU 73 48.617 106.095 280.590 36.06 ATOM 725 CD GLU 73 47.843 105.494 279.432 36.84 ATOM 726 OEl GLU 73 46.695 105.931 279.190 37. 81 ATOM 727 OE2 GLU 73 48.376 104.570 278.776 37.81 ATOM 728 H GLU 73 48.906 107.805 277.761 0.00 ATOM 729 N LYS 74 49.950 110.374 279.656 1.00 29. 32 ATOM 730 CA LYS 74 50.505 111.659 280.068 1.00 28. 96 ATOM 731 C LYS 74 49.545 112.821 279.851 0028.87 ATOM 732 0 LYS 74 49.299 113.607 280.764 ,00 28.01 ATOM 733 CB LYS 74 51.816 111.941 279.323 ,00 29.93 ATOM 734 CG LYS 74 53.106 111.552 280.059 00 31. 80 ATOM 735 CD LYS 74 53.340 110.046 280.142 00 33.29 ATOM 736 CE LYS 74 52.601 109.410 281.312 00 34.15 ATOM 737 NZ LYS 74 53.033 109.983 282.620 00 35.54 ATOM 738 H LYS 74 50.382 109.894 278.918 00 0.00 ATOM 739 1HZ LYS 74 52.848 111.005 282.638 00 0.00 ATOM 740 2HZ LYS 74 52.493 109.513 283.377 00 0.00 ATOM 741 3HZ LYS 74 54.048 109.802 282.753 00 0.00 ATOM 742 N GLU 75 48.995 112.918 278.646 0028.34 ATOM 743 CA GLU 75 48.083 114.002 278.297 ,00 28.46 ATOM 744 C GLU 75 46.859 114.075 279.210 ,00 27. 72 ATOM 745 0 GLU 75 46.487 115.155 279.671 00 27.78 ATOM 746 CB GLU 75 47.625 113.885 276.837 00 30. 56 ATOM 747 CG GLU 75 48.723 113.590 275.818 00 31.98 ATOM 748 CD GLU 75 49.934 114.500 275.934 1.00 33.83 ATOM 749 OEl GLU 75 49.796 115. 18 275.676 1.00 34. 62 ATOM 750 OE2 GLU 75 51.031113.989 276.265 1.00 34.75 ATOM 751 H GLU 75 49.215 112.228 277.986 1.00 0.00 ATOM 752 N ALA 76 46.251 112.924 279.485 1.00 26.74 ATOM 753 CA ALA 76 45.059 112.860 280.330 1.00 25.83 ATOM 754 C ALA 76 45.322 113.183 281.801 1.00 25. 52 ATOM 755 0 ALA 76 44.385 113.280 282.594 27.76 ATOM 756 CB ALA 76 44.409 111.493 280.210 27.26 ATOM 757 H ALA 76 46.614 112.085 279.124 0.00 ATOM 758 N ARG 77 46.587 113.348 282.168 24.81 ATOM 759 CA ARG 77 46.918 113.637 283.556 24.99 ATOM 760 ARG 77 47.592 114.986 283.803 24. 57 ATOM 761 ARG 77 48.004 115.275 284.933 24.84 ATOM 762 CB ARG 77 47.748 112.493 284.142 25. 57 ATOM 763 CG ARG 77 46.963 111.190 284.266 25 .24 ATOM 764 CD ARG 77 47.855 110.038 284.695 26.13 ATOM 765 NE ARG 77 47.096 108.835 285.038 27. 33 ATOM 766 CZ ARG 77 46.433 108.079 284.167 27.87 ATOM 767 NH1 ARG 77 46.416 108.393 282.876 28.29

Appendix 1 — 224 of 372 ATOM 768 NH2 ARG 77 45 809106.984 284.583 1.00 28.36 7

ATOM 769 H ARG 77 47 312 113.294 281.513 1.00 0.00 1

ATOM 770 HE ARG 77 47 082 108.554 285.980 1.00 0.00 1

ATOM 771 1HH ARG 77 46 917 109.193 282.552 1.00 0.00 6

ATOM 772 2HH ARG 77 45 926 107.816 282.218 1.00 0.00 6

ATOM 773 1HH ARG 77 45 850 106.721 285.547 1.00 0.00 6

ATOM 774 2HH ARG 77 45 310 106.424 283.921 1.00 0.00 6

ATOM 775 N LYS 78 47 666 115.821 282.766 1.00 24.47 7

ATOM 776 CA LYS 78 48 277 117.146 282.885 1.00 24.36 6

ATOM 777 C LYS 78 47 355 118.219 282.294 1.00 24.43 6

ATOM 778 O LYS 78 47 459 119.393 282.710 1.00 24.46 8

ATOM 779 CB LYS 78 49 645 117.189 282.180 1.00 23.92 6

ATOM 780 CG LYS 78 49 565 117.250 280.657 1.00 24.59 6

ATOM 781 CD LYS 78 50 938 117.454 280.036 1.00 25.41 6

ATOM 782 CE LYS 78 50 854 117.542 278.517 1.00 25.81 6

ATOM 783 NZ LYS 78 52 203 117.484 277.881 1.00 27.25 7

ATOM 784 OXT LYS 78 46 545 117.880 281.408 1.00 25.02 8

ATOM 785 H LYS 78 47 276 115.613 281.889 1.00 0.00 1

ATOM 786 1HZ LYS 78 52 690 116.609 278.156 1.00 0.00 6

ATOM 787 2HZ LYS 78 52 095 117.496 276.844 1.00 0.00 6

ATOM 788 3HZ LYS 78 52 775 118.298 278.189 1.00 0.00 6

END

FileE

Mol_ld: 4; Molecule: Messenger RNA Mk27; chain: 1; Engineered: Yes; Other_Details: 27 Nt Long Mrna Fragment. The Actual Sequence Ggcaaggagguaaaa Augaaa Aaaaaa Modeled As Ggcaaggagguaaaa Uuuuuu Aaaaaa COMPND 14 MOL_ID: 4;

COMPND 15 MOLECULE: MESSENGER RNA MK27; COMPND 16 CHAIN: 1; COMPND 17 ENGINEERED: YES; COMPND 18 OTHER_DETAlLS: 27 NT LONG MRNA FRAGMENT. THE ACTUAL COMPND 19 SEQUENCE GGCAAGGAGGUAAAA AUGAAA AAAAAA MODELED AS COMPND 20 GGCAAGGAGGUAAAA UUUUUU AAAAAA; SOURCE 12 MOL_ID: 4; SOURCE 13 SYNTHETIC: YES; KEYWDS RIBOSOME ASSEMBLY, PROTEIN SYNTHESIS, LIFE EXPDTA X-RAY DIFFRACTION AUTHOR G. Z.YUSUPOVA, .M.YUSUPOV, . H.D. CATE, H.F. NOLLER REVDAT 2 14-SEP-01 lUGO 1 ₃RNL REVDAT 1 20-3UL-01 1JGO 0 JRNL AUTH G. Z.YUSUPOVA, M.M.YUSUPOV, 3. H.D. CATE, H.F. NOLLER 3RNL TITL THE PATH OF MESSENGER RNA THROUGH THE RIBOSOME JRNL REF CELL (CAMBRIDGE, MASS.) V. 106 233 2001 ÷JRNL REFN ASTM CELLB5 US ISSN 0092-8674 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 5.60 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM REMARK 3 AUTHORS JONES , ZOU , COWAN, Y.3ELDGAARD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) 5.60 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) 250.00 REMARK 3 DATA CUTOFF (SIGMA(F)) NULL REMARK 3 DATA CUTOFF HIGH (ABS(F)) NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) NULL REMARK 3 COMPLETENESS (WORKING+TEST) ^' (%) 97.7 REMARK 3 NUMBER OF REFLECTIONS 153627 REMARK 3 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD NULL REMARK 3 FREE R VALUE TEST SET SELECTION NULL REMARK 3 R VALUE (WORKING SET) NULL REMARK 3 FREE R VALUE NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) NULL REMARK 3 FREE R VALUE TEST SET COUNT NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) ( ) NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) NULL REMARK 3 BIN R VALUE (WORKING SET) NULL REMARK 3 BIN FREE R VALUE NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE NULL REMARK 3 REMARK 3 - NUMBER OF NONrHYDROGEN ATOMS -USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 2396

Appendix 1 — 225 of 372 REMARK 3 NUCLEIC ACID ATOMS 6534 REMARK 3 HETEROGEN ATOMS 0 REMARK 3 SOLVENT ATOMS 0 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 Bll (A**2) NULL REMARK 3 B22 (A**2) NULL REMARK 3 B33 (A**2) NULL REMARK 3 B12 (A**2) NULL REMARK 3 B13 (A**2) NULL REMARK 3 B23 (A**2) NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) NULL REMARK 3 BOND ANGLES (DEGREES) NULL REMARK 3 DIHEDRAL ANGLES (DEGREES) NULL REMARK 3 IMPROPER ANGLES (DEGREES) NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) NULL NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) NULL NULL REMARK 3 SIDE-CHAIN BOND (A**2) NULL NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) NULL NULL REMARK 3 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE MODEL WAS BUILT BY MANUAL REMARK 3 FITTING OF INDIVIDUAL MOLECULES INTO THE EXPERIMENTAL REMARK 3 ELECTRON DENSITY USING THE GRAPHIC PROGRAM 0. REMARK 4 REMARK 4 1DGO COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY THE NUCLEIC ACID DATABASE REMARK 100 ON 12-3UL-2001. REMARK 100 THE NDB ID CODE IS RR0034. REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED 04* INSTEAD OF Ol* . REMARK 106 REMARK 106 ALL HYDROGEN BONDS BETWEEN BASE PAIRS NOT MENTIONED IN REMARK 106 REMARKS 102 AND 103 FOLLOW THE CONVENTIONAL WATSON-CRICK REMARK 106 HYDROGEN BONDING PATTERN. THEY HAVE NOT BEEN PRESENTED ON REMARK 106 *CONECT* RECORDS IN THIS ENTRY. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION NULL REMARK 200 TEMPERATURE (KELVIN) 100.0 REMARK 200 PH 7.40 REMARK 200 NUMBER OF CRYSTALS USED 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) Y REMARK 200 RADIATION SOURCE ALS REMARK 200 BEAMLINE 5.0.2 REMARK 200 X-RAY GENERATOR MODEL NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) M REMARK 200 WAVELENGTH OR RANGE (A) 1.100 REMARK 200 MONOCHROMATOR NULL REMARK 200 OPTICS NULL REMARK 200 REMARK 200 DETECTOR TYPE CCD REMARK 200 DETECTOR MANUFACTURER ADSC .QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE DENZO

Appendix 1 — 226 of372 REMARK 200 DATA SCALING SOFTWARE SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS 153627 REMARK 200 RESOLUTION RANGE HIGH (A) 5.600 REMARK 200 RESOLUTION RANGE LOW (A) 250.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) 97.7 REMARK 200 DATA REDUNDANCY 3.000 REMARK 200 R MERGE (I) NULL REMARK 200 R SYM (I) 12.40000 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) NULL REMARK 200 COMPLETENESS FOR SHELL ( ) : : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : : NULL REMARK 200 R SYM FOR SHELL (I) : : NULL REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS REMARK 200 SOFTWARE USED: CCP4 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA) : NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 20 MM MGCL2 , 100 MM KCL, 20 MM REMARK 280 TRIS HCL, PH 7.4, VAPOR DIFFUSION AT 237K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: 1 4 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 -Y,X,Z REMARK 290 4555 Y,-X,Z REMARK 290 5555 -X,Y,-Z REMARK 290 6555 X,-Y,-Z REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-Z REMARK 290 9555 l/2+X,l/2+Y,l/2+Z REMARK 290 10555 l/2-X,l/2-Y,l/2+Z REMARK 290 11555 l/2-Y,l/2+X,l/2+Z REMARK 290 12555 l/2+Y,l/2-X,l/2+Z REMARK 290 13555 l/2-X,l/2+Y,l/2-Z REMARK 290 14555 l/2+X,l/2-Y,l/2-Z REMARK 290 15555 l/2+Y,l/2+X,l/2-Z REMARK 290 16555 l/2-Y,l/2-X,l/2-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRYl 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 .000000 0.00000 REMARK 290 SMTRYl -1.000000 0.000000 .000000 0.00000 REMARK 290 SMTRY2 0.000000 ^■1.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRYl 0.000000 ^■1.000000 0.000000 0.00000 REMARK 290 SMTRY2 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 1..000000 0.00000 REMARK 290 SMTRYl 0.000000 1.000000 0..000000 0.00000 REMARK 290 SMTRY2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 000000 0.00000 REMARK 290 SMTRYl -1.000000 0.000000 000000 0.00000 REMARK 290 SMTRY2 0.000000 1.000000 0.000000 0.00000 REMARK 290 S SMMTTRRYY33 0 0..000000000000 0 0..000000000000 000000 0.00000 REMARK 290 SSMMTTRRYYll 11..000000000000 0 0..000000000000 000000 0 ooooo REMARK 290 SSMMTTRRYY22 0.000000 -1.000000 000000 0 ooooo REMARK 290 SSMMTTRRYY33 0.000000 0.000000 000000 0 ooooo REMARK 290 SSMMTTRRYYll 0.000000 1.000000 000000 0 ooooo REMARK 290 SSMMTTRRYY22 1.000000 0..000000. 000000 , .0 ooooo REMARK 290 SSMMTTRRYY33 0.000000 0.000000 000000 ooooo

Appendix 1 — 227 of372 REMARK 290 SMTRYl 8 0.000000 -1.000000 0.000000 0.00000

REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000

REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000

REMARK 290 SMTRYl 9 1.000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY2 9 0.000000 1.000000 0.000000 253.60000

REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 401.83000

REMARK 290 SMTRYl 10 -1.000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY2 10 0.000000 -1.000000 0.000000 253.60000

REMARK 290 SMTRY3 10 0.000000 0.000000 1.000000 401.83000

REMARK 290 SMTRYl 11 0.000000 -1.000000 0.000000 253.60000

REMARK 290 SMTRY2 11 1.000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY3 11 0.000000 0.000000 .1.000000 401.83000

REMARK 290 SMTRYl 12 0.000000 1.000000 0.000000 253.60000

REMARK 290 SMTRY2 12 -1.000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY3 12 0.000000 0.000000 1.000000 401.83000

REMARK 290 SMTRYl 13 -1.000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 253.60000

REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 401.83000

REMARK 290 SMTRYl 14 1.000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY2 14 0.000000 -1.000000 0.000000 253.60000

REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 401.83000

REMARK 290 SMTRYl 15 0.000000 1.000000 0.000000 253.60000

REMARK 290 SMTRY2 15 1.000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY3 15 0.000000 0.000000 -1.000000 401.83000

REMARK 290 SMTRYl 16 0.000000 -1.000000 0.000000 253.60000

REMARK 290 SMTRY2 16 -1.000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 401.83000

REMARK 290

REMARK 290 REMARK: NULL

REMARK 300

REMARK 300 BIOMOLECULE: 1

REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT

REMARK 300 WHICH CONSISTS OF 25CHAIN(S) . SEE REMARK 350 FOR

REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S) .

REMARK 350

REMARK 350 GENERATING THE BIOMOLECULE

REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN

REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE

REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS

REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND

REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.

REMARK 350

REMARK 350 BIOMOLECULE: 1

REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, 1, E, F, G, H,

REMARK 350 I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X

REMARK 350 BIOMTl 1 1.000000 0.000000 0.000000 0.00000

REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000

REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000

REMARK 400

REMARK 400 COMPOUND

REMARK 400

REMARK 400 THIS FILE, lJGO, CONTAINS ONLY MOLECULES OF

REMARK 400 THE 30S RIBOSOMAL SUBUNIT, THREE TRNA MOLECULES

REMARK 400 AND AN MRNA FRAGMENT. THE CORRESPONDING 50S SUBUNIT

REMARK 400 IS IN THE PDB FILE lGIY.

REMARK 400

REMARK 400 THE DIFFERENCE BETWEEN THIS FILE, lJGO, AND lGIX,

REMARK 400 BOTH 30S RIBOSOME SUBUNITS, IS IN THE MRNA MOLECULE.

REMARK 400 IN BOTH FILES, MRNA HAS CHAIN ID '1'

REMARK 400

REMARK 400 ==================================================

REMARK 400

REMARK 400 70S RIBOSOME PARTICLE ORIGINATES FROM THERMUS

REMARK 400 THERMOPHILUS. HOWEVER, INITIAL MODELS OF SOME OF

REMARK 400 ITS CONSTITUENTS WERE TAKEN FROM STRUCTURES FROM

REMARK 400 OTHER ORGANISMS AS INITIAL MODELS.

REMARK 400

REMARK 400 THE FOLLOWING LISTS CHAIN ID (AS IN THE COMPND

REMARK 400 RECORDS ABOVE), THE PDB ID OF THE STRUCTURAL

REMARK 400 MODEL AND THE SOURCE ORGANISM OF THAT MODEL FOR

REMARK 400 EACH BIOMOLECULE.

REMARK 400

REMARK 400 ==================================================

REMARK 400 30S SMALL SUBUNIT, PDB FILE lJGO

REMARK 400 ==================================================

REMARK 400

REMARK 400 ===> 30S 16S RIBOSOMAL RNA, CHAIN A <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> TRNA(PHE), CHAIN B, C <===

REMARK 400 1EW, lFFZ SACHROMYCES CEREVISIAE

REMARK 400 ===> TRNA(PHE), CHAIN D <===

REMARK 400 1GTR, 1B23, 3TRA NO SEQUENCE ENTRY

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S2 , CHAIN E <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S3, CHAIN F <===

REMARK- 00 lFJF -- TΗERMUS THERMOPHILUS ^■

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S4, CHAIN G <===

Appendix 1 — 228 of 372 REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S5 , CHAIN H <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S6, CHAIN I <: REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S7, CHAIN : 1 REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S8, CHAIN K <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S9, CHAIN L <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S10, CHAIN M <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sll, CHAIN N <: REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S12 , CHAIN 0 <: REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sl3 , CHAIN P <: REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S14, CHAIN Q <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S15 , CHAIN R <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S16, CHAIN S <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S17, CHAIN T <: REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sl8, CHAIN U <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S19, CHAIN V <: REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN S20, CHAIN w <: REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 ===> 30S RIBOSOMAL PROTEIN THX, CHAIN X <: REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 REMARK 400 REMARK 400 50S LARGE SUBUNIT, PDB FILE lGIY REMARK 400 REMARK 400 REMARK 400 ===> 50S 23S RIBOSOMAL RNA, CHAIN A <=== REMARK 400 IFFK THERMUS THERMOPHILUS REMARK 400 ===> 50S 5S RIBOSOMAL RNA, CHAIN B <=== REMARK 400 IFFK THERMUS THERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN Ll, CHAIN C <=== REMARK 400 NO PUBLIC COORDINATES FOR THE MODEL REMARK 400 THERMUS AQUATICUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN L2 , CHAIN D <=== REMARK 400 1RL2 (RESIDUES 61-197) , BACILLUS STEAROTHERMOPHILUS REMARK 400 IFFK (RESIDUES 138-203) , HALOARCULA MARISMORTUI REMARK 400 ===> 50S RIBOSOMAL PROTEIN L3 , CHAIN E <=== REMARK 400 IFFK HALOARCULA MARISMORTUI (L3P) REMARK 400 ===> 50S RIBOSOMAL PROTEIN L4, CHAIN F <=== REMARK 400 IFFK HALOARCULA MARISMORTUI (L4E) REMARK 400 ===> 50S RIBOSOMAL PROTEIN L5 , CHAIN G <=== REMARK 400 IFFK HALOARCULA MARISMORTUI (L5P) REMARK 400 ===> 50S RIBOSOMAL PROTEIN L6, CHAIN H REMARK 400 1RL6 BACILLUS STEAROTHERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN L7/L12 , CHAIN I, J <=== REMARK 400 1DD3 THERMOTOGA MARITIMA REMARK 400 ===> 50S RIBOSOMAL PROTEIN L9, CHAIN K <=== REMARK 400 lDIV BACILLUS STEAROTHERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN Lll, CHAIN L <=== REMARK 400 1MMS THERMOTOGA MARITIMA REMARK 400 ===> 50S RIBOSOMAL PROTEIN L13 , CHAIN M <=== REMARK 400 IFFK HALOARCULA MARISMORTUI (L13P) REMARK 400 ==> 50S RIBOSOMAL PROTEIN Ll4, CHAIN N <=== REMARK 400 1WHI BACILLUS STEAROTHERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN L15 , CHAIN 0 REMARK 400 IFFK HALOARCULA MARISMORTUI (L15P) REMARK 400 50S RIBOSOMAL PROTEIN L16, CHAIN P REMARK 400 IFFK NO SEQUENCE ENTRY FOUND REMARK 400 50S RIBOSOMAL PROTEIN L18, CHAIN Q REMARK 400 IFFK HALOARCULA MARISMORTUI (LlδP) REMARK 400 50S RIBOSOMAL PROTEIN L19, CHAIN R REMARK 400 IFFK HALOARCULA MARISMORTUI (L24E) REMARK 400 50S RIBOSOMAL PROTEIN L22, CHAIN S REMARK 400 ΪBXE THERMUS THERMOPHILUS REMARK 400 50S RIBOSOMAL PROTEIN L23, CHAIN T REMARK 400 IFFK HALOARCULA MARISMORTUI (L23P) REMARK 400 50S RIBOSOMAL PROTEIN L24, CHAIN U REMARK 400 IFFK HALOARCULA MARISMORTUI (L24P) REMARK 400 50S RIBOSOMAL PROTEIN L25, CHAIN V REMARK 400 ΪDFU ESCHERICHIA COLI REMARK 400 50S RIBOSOMAL PROTEIN L29, CHAIN W REMARK-400 IFFK HALOAROJLA..MARISMORTUI (129P) REMARK 400 50S RIBOSOMAL PROTEIN L30, CHAIN X

Appendix 1 — 229 of 372 REMARK 400 :LBXY THERMUS THERMOPHILUS

REMARK 900

REMARK 900 1 DELATED ENTRIES

REMARK 900 1 DELATED ID: IGIX RELATED DB : PDB

REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.5 A RESOLUTION, 30S

REMARK 900 PART

REMARK 900 RELATED ID: lGIY RELATED DB : PDB

REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.5 A RESOLUTION, 50S

REMARK 900 1 'ART

REMARK 900 1 DELATED ID: lJGP RELATED DB : PDB

REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 7.0 A RESOLUTION, 30S

REMARK 900 1 'ART, , DIFFERENT MRNA

REMARK 900 RELATED ID: 1JGQ RELATED DB : PDB

REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.0 A RESOLUTION, 30S

REMARK 900 1 'ART, , DIFFERENT MRNA

DBREF lJGO A 0 1544 GB 155076 M26924 646 2167

DBREF lJGO B 1 76 GB 176479 M10263 1 76

DBREF lJGO C 1 76 GB 176479 M10263 1 76

DBREF lJGO E 1 256 EMBL 13446664 CAC35061 1 256

DBREF lJGO F 1 239 SWS 13446666 RS4_THETH 1 239

DBREF lJGO G 1 209 SWS P80373 RS4_THETH 1 209

DBREF lJGO H 1 162 SWS P27152 RS5_THETH 1 162

DBREF lJGO I 1 101 SWS P23370 RS6_THETH 1 101

DBREF lJGO J 1 156 SWS P17291 RS7_THETH 1 156

DBREF lJGO K 1 138 SWS P24319 RS8 THETH 1 138

DBREF lJGO L 1 128 EMBL 13446668 CAC35063 1 128

DBREF lJGO M 1 105 SWS P80375 RS10_THETH 1 105

DBREF lJGO N 1 129 GB 4519421 BAA75547 1 129

DBREF lJGO O 1 135 SWS P17293 RS12_THETH 1 135

DBREF lJGO P 1 126 GB 4519420 BAA75546 1 126

DBREF lJGO Q 1 61 SWS P24320 RS14_THETH 1 61

DBREF lJGO R 1 89 SWS P80378 RS15_THETH 1 89

DBREF lJGO S 1 91 GB 12056104 CAC21226 1 91

DBREF lJGO T 1 105 EMBL 673503 CAA85419 1 105

DBREF lJGO u 1 88 GB 6739549 AAF27297 1 88

DBREF lJGO V 1 93 SWS P80381 RS19_THETH 1 93

DBREF lJGO w 1 106 GB 11125386 CAC15067 1 106

DBREF lJGO X 2 27 SWS P32193 RSHX_THETH 1 26

SEQADV lJGO 2MG B 10 GB 176479 G 10 TRNA MODIFICATION

SEQADV lJGO H2U B 16 GB 176479 U 16 TRNA MODIFICATION

SEQADV lJGO H2U B 17 GB 176479 U 17 TRNA MODIFICATION

SEQADV lJGO M2G B 26 GB 176479 G 26 TRNA MODIFICATION

SEQADV lJGO OMC B 32 GB 176479 C 32 TRNA MODIFICATION

SEQADV lJGO OMG B 34 GB 176479 G 34 TRNA MODIFICATION

SEQADV lJGO YG B 37 GB 176479 G 37 TRNA MODIFICATION

SEQADV lJGO PSU B 39 GB 176479 U 39 TRNA MODIFICATION

SEQADV lJGO 5MC B 40 GB 176479 C 40 TRNA MODIFICATION

SEQADV lJGO 7MG B 46 GB 176479 G 46 TRNA MODIFICATION

SEQADV lJGO 5MC B 49 GB 176479 C 49 TRNA MODIFICATION

SEQADV lJGO 5MU B 54 GB 176479 U 54 TRNA MODIFICATION

SEQADV lJGO PSU B 55 GB 176479 U 55 TRNA MODIFICATION

SEQADV lJGO IMA B 58 GB 176479 A 58 TRNA MODIFICATION

SEQADV lJGO 2MG C 10 GB 176479 G 10 TRNA MODIFICATION

SEQADV lJGO H2U c 16 GB 176479 U 16 TRNA MODIFICATION

SEQADV lJGO H2U c 17 GB 176479 U 17 TRNA MODIFICATION

SEQADV lJGO M2G c 26 GB 176479 G 26 TRNA MODIFICATION

SEQADV lJGO OMC c 32 GB 176479 C 32 TRNA MODIFICATION

SEQADV lJGO OMG c 34 GB 176479 G 34 TRNA MODIFICATION

SEQADV lJGO YG c 37 GB 176479 G 37 TRNA MODIFICATION

SEQADV lJGO PSU c 39 GB 176479 U 39 TRNA MODIFICATION

SEQADV lJGO 5MC c 40 GB 176479 C 40 TRNA MODIFICATION

SEQADV lJGO 7MG c 46 GB 176479 G 46 TRNA MODIFICATION

SEQADV lJGO 5MC c 49 GB 176479 C 49 TRNA MODIFICATION

SEQADV lJGO 5MU c 54 GB 176479 U 54 TRNA MODIFICATION

SEQADV lJGO PSU c 55 GB 176479 U 55 TRNA MODIFICATION

SEQADV lJGO IMA c 58 GB 176479 A 58 TRNA MODIFICATION

SEQRES 1 1 27 G G C A A G G A G G U A A

SEQRES 2 1 27 A A U U U U U U A A A A A

SEQRES 3 1 27 A

MODRES lJGO 2MG B 10 2N-METHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES lJGO H2U B 16 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO H2U B 17 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO M2G B 26 N2-DIMETHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES lJGO OMC B 32 02 ' -METHYLYCYTIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO OMG B 34 02 ' -METHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES lJGO YG B 37 WYBUTOSINE

MODRES lJGO PSU B 39 PSEUDOURIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO 5MC B 40 5-METHYLCYTIDINE-5 ' -MONOPHOSPHATE

MODRES l GO 7MG B 46

MODRES lJGO 5MC B 49 5-METHYLCYTIDINE-5¹ -MONOPHOSPHATE

MODRES lJGO 5MU B 54 5-METHYLURIDINE 5 ' -MONOPHOSPHATE

MODRES lJGO PSU B 55 PSEUDOURIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO IMA B 58

MODRES .lJGO 2MG. C . .10 2NTJETHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES lJGO H2U C 16 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

Appendix 1 — 23 O of 372 MODRES lJGO H2U C 17 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO M2G c 26 N2-DIMETHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES lJGO OMC c 32 02 ' -METHYLYCYTIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO OMG c 34 02 ' -METHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES lJGO YG c 37 WYBUTOSINE

MODRES lJGO PSU c 39 PSEUDOURIDINE-5 '-MONOPHOSPHATE

MODRES lJGO 5MC c 40 5-METHYLCYTIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO 7MG c 46

MODRES lJGO 5MC c 49 5-METHYLCYTIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO 5MU c 54 5-METHYLURIDINE 5 ' -MONOPHOSPHATE

MODRES lJGO PSU c 55 PSEUDOURIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO IMA c 58

MODRES lJGO 4SU D 4-THIOURIDINE-5' -MONOPHOSPHATE

MODRES lJGO H2U D 20 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO H2U D 21 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO 5MC D 49 5-METHYLCYTIDINE-5 ' -MONOPHOSPHATE

MODRES lJGO 5MU D 54 5-METHYLURIDINE 5 ' -MONOPHOSPHATE

MODRES lJGO PSU D 55 PSEUDOURIDINE-5' -MONOPHOSPHATE

HET 2MG B 10 24

HET H2U B 16 20

HET H2U B 17 20

HET M2G B 26 25

HET OMC B 32 21

HET OMG B 34 24

HET YG B 37 39

HET PSU B 39 20

HET 5MC B 40 21

HET 7MG B 46 24

HET 5MC B 49 21

HET 5MU B 54 21

HET PSU B 55 20

HET IMA B 58 23

HET 2MG C 10 24

HET H2U C 16 20

HET H2U C 17 20

HET M2G C 26 25

HET OMC C 32 21

HET OMG C 34 24

HET YG C 37 39

HET PSU C 39 20

HET 5MC C 40 21

HET 7MG C 46 24

HET 5MC C 49 21

HET 5MU C 54 21

HET PSU C 55 20

HET IMA c 58 23

HET 4SU D 20

HET H2U D 20 20

HET H2U D 21 20

HET 5MC D 49 21

HET 5MU D 54 21

HET PSU D 55 20

HETNAM 2MG 2N-METHYLGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM H2U 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

HETNAM M2G N2-DIMETHYLGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM OMC 02 ' -METHYLYCYTIDINE-5 ' -MONOPHOSPHATE

HETNAM OMG 02 ' -METHYLGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM YG WYBUTOSINE

HETNAM PSU PSEUDOURIDINE-5 ' -MONOPHOSPHATE

HETNAM 5MC 5-METHYLCYTIDINE-5 ' -MONOPHOSPHATE

HETNAM 7MG 7N-METHYL-8-HYDROGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM 5MU 5-METHYLURIDINE 5 ' -MONOPHOSPHATE

HETNAM IMA 6-HYDRO-1-METHYLADENOSINE-5 ' -MONOPHOSPHATE

HETNAM 4SU 4-THIOURIDINE-5 ' -MONOPHOSPHATE

HETSYN YG Y-BASE; lH-IMIDAZO(l,2-ALPHA)PURINE-7-BUTANOIC ACID, 4,

HETSYN YG 9-DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-

HETSYN YG 9-OXO-METHYL ESTER

FORMUL 2MG 2 (Cll H16 N5 08 Pi)

FORMUL H2U 6(C9 H15 N2 09 Pi)

FORMUL M2G 2(C12 H18 N5 08 Pi)

FORMUL OMC 2 (CIO H16 N3 08 Pi)

FORMUL OMG 2 (Cll H16 N5 08 Pi)

FORMUL YG 2(C21 H29 N6 012 Pi)

FORMUL PSU 5(C9 H13 N2 09 Pi)

FORMUL 5MC 5(C10 H16 N3 08 Pi)

FORMUL 7MG 2 (Cll H18 08 Pi)

FORMUL 5MU 3(C10 H15 09 Pi)

FORMUL IMA 2 (Cll H18 07 Pi)

FORMUL 4SU C9 H13 N2 Pi Si

LINK 03* A 9 2MG 10

LINK 03* 2MG 10 c 11

LINK 03* G 15 H2U 16

LINK 03* H2U 16 H2U 17

LINK 03* H2U 17 G 18

LINK 03* C 25 M2G 26

LINK 03* M2G B 26 ■ C-B 27

LINK 03* A B 31 OMC B 32

Appendix 1 — 231 of 372 0.0.0.0.0.0. Q.Q.D.0.0.CLQ.0-0.L1.PPPUUPUPUPUZU

ggggggggggggggggggggggggggggg OOOOOOOOOOOOOOOOOOPPOOOOOC3CDPP

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PZUPUUO-PPPUUPUPUPUZUPZUPUUD.PPPUUPUPUPUZUPZUPUU0-PPPUUPUPUPUZUPZUPUUQ.PPPUUPUPUPUZUPZUPUU0-

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N Htnio→HornijimooooHoω^HoorviHeornmH comHHotDcni i^m r rvσισισιtooHorvr .ou^tor ror rvcoootocntDto^^σ rv^u^θ ooo∞ c L rMrHmi rHin^r rvMinrnr orM^Lor oo^ooor omL coocnL inrMr^ σ ooooιv.o^θLnu^^^^ror ro^r rMrHoσιcocooocoorH^Lo^r rM HθrHrHσ^ rvrvrvrv.r^cooooocθGθGθcoe>coooooraoooorv,rvrvrvr^ooooc©c© rMcnoθLnou^r^ror ,rMθrMrH v rHoo θLnιnc rMrvr rMoo norv,roL^ rvo^o^ nooσi f c θσirH rH nt ror cθ Hr ^fooor^ι^r^ rniΛMNiθΛjfπroθf iΛto«C π θLnιo^iΛ^iΛ^LΛθm rnHoo^cnoooσi HrMcocor rMm^c r M oHoσiOrHrMrMOrMmmcorMrMrMmr^ sss^sss^ssssssssssssss^ssssssssssssssssss^sssssssssssssssssssssssssssssssssssssssssss

333333333333333333333333333333333333333333333333333333333333333333333333333333338333333

HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHrHrHHrHHHHHHHHHHHHHHrHrHHrHHHHHHHHHHHHHHHHH

000333333 OOOO 333333333 OOOO OOOOOO 33030033333333 POO OO OOO 333333333333333333 OOOO 333333333p3 ssssss^ssSisicsαli^

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oocnιorMrvLθrvrMθcnuθθOtooooocncnLnrvcorv.toroιn rM'^otoomioc ooco'^ ococncO fcn^_'^ ocooo H oco in 0000rH00LOC0C0tDLOL OrHθrv.σiC0rM00LθLθLθ00rH -

3 I^ I3 I^ I3 I3 I3 I3 I3 I3 t3 I3 I3 I3 I3 I3 I3 I3 I3 I3 I3 I3 I313 I^ I

-ej- torn mσi to in

3 33 33 rvco OrH inin toto tototo 33 33 333 33333333 3 3333333333333333333333 Lnιoι^cθc orHrMrn^ιnι rv,coo^ rHrMf ^t t rvooσ intorvrøcnOrHrMm^Lnuj^ooc orHr rn^ⁱotor .co rHrHrHrHrHrHrMrMrMrMrMrMrMrMrMrMcocomrorococoromro LoLni ininLnLoinininLoinLninLni LOLoioLOLOLoin Lo u^tOtDtDtOtOtOlOtOlOtOtOtOtOtOtOtOtOUJtOu ujt^ §333333333333333333^

so lϊlllllϊHIIϊllllϊlHlllle

© O

CONECT 1877 1876 1878 1879 CONECT 1878 1877 CONECT 1879 1877 1880 CONECT 1880 1879 18811882 CONECT 1881 1880

CONECT 1882 1880 1883 CONECT 1883 1876 1882 CONECT 1884 1872 CONECT 2051 2063 CONECT 2063 20512064 2065 2066 CONECT 2064 2063 CONECT 2065 2063 CONECT 2066 2063 2067 CONECT 2067 2066 2068 CONECT 2068 2067 2069 2070 CONECT 2069 2068 2074 CONECT 2070 2068 2071 2072 CONECT 2071 2070 2088 CONECT 2072 2070 2073 2074 CONECT 2073 2072

CONECT 2074 2069 2072 2075 CONECT 2075 2074 2076 2085 CONECT 2076 2075 2077 CONECT 2077 2076 2078 CONECT 2078 2077 2079 2085 CONECT 2079 2078 2080 2081 CONECT 2080 2079 CONECT 2081 2079 2082 CONECT 2082 2081 2083 2084 CONECT 2083 2082 2086 2087 CONECT 2084 2082 2085 CONECT 2085 2075 2078 2084 CONECT 2086 2083 CONECT 2087 2083 CONECT 2088 2071

CONECT 2181 2213 CONECT 2195 2196 2200 2203 CONECT 2196 2195 2197 2201 CONECT 2197 2196 2198 CONECT 2198 2197 2199 2202 CONECT 2199 2198 2200 CONECT 2200 2195 2199 CONECT 2201 2196 CONECT 2202 2198 CONECT 2203 2195 2204 2209 CONECT 2204 2203 2205 2207 CONECT 2205 2204 2206 CONECT 2206 2205 CONECT 2207 2204 2208 2210 CONECT 2208 2207 2209 2211 CONECT 2209 2203 2208 CONECT 2210 2207 2216 CONECT 2211 2208 2212 CONECT 2212 2211 2213 CONECT 2213 2181 2212 2214 2215 CONECT 2214 2213 CONECT 2215 2213 CONECT 2216 2210 CONECT 2224 2236 CONECT 2236 2224 2237 2238 2239 CONECT 2237 2236 CONECT 2238 2236 CONECT 2239 2236 2240 CONECT 2240 2239 2241 CONECT 2241 2240 2242 2243 CONECT 2242 22412248 CONECT 2243 2241 2244 2245 CONECT 2244 2243 2260 CONECT 2245 2243 2246 2248 CONECT 2246 2245 2247 CONECT 2247 2246 CONECT 2248 2242 2245 2249 CONECT 2249 2248 2250 2259 CONECT 2250 2249 2251 CONECT 2251 2250 2252

CONECT 2252 2251 2253 2259 CONECT 2253 2252 2254 2255 CONECT 2254 2253 CONECT 2255 2253 2256 CONECT 2256 2255 2257 2258 CONECT 2257 2256 CONECT 2258 2256 2259 CONECT 2259 2249 2252 2258 CONECT 2260 2244 CONECT 2290 2340

-CONECT 2304 2306 2311 2318 CONECT 2305 2306 2317

Appendix 1 — 235 of 372 IΛ r-- σs

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O'ςf tOrvOrHrMCO rvoo to σi o σi orvoo nocn rv cn rv. H rH σi o -itocotoLO ^co n - -m oo ... ... rHrHrH coco co^ m ^ ro rv. to to to r uo rvrv. rv. rv. oo rv. co co oo oo σ σ cn cn ocn cnσiσi coco mmm cococo cocomcocoro mm com mm co mm ro co com mmmmm^fro OO OO mro mmm mm mmmmcoco mcom inin rM MrMrM rM i

^tor . r cn^τHomσιrv.ιn^oocnorHrMrM^rHtor rv.σιιnrHr r f^rHu^ ooo OOθrHτHrHθrHθθrHHrMrMrMrMrMrMrMrMrMrMrHmmmmmmmmσi j-^ mmco m mm mm mmmmm mmmmmmmmm mmmmmm mm

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rvrv rv.rv.r rvrvrv.rv. rHrMrM^^tOCOOOO^OrHrMCOCOl^UjlOO^rH OrHOIrH HrH^LOu^U COCOOr^ rMrMrMrMrMrMrMrMrMmmmmmmmmrMmrMooto∞∞Mcorøoooooooo ininuoLOLnininioinu^LnLoinininininLOininininLoinLoinLnLOLoininLnL LnL^ rMr ^ι u^r oocnθrHrNico^L vθrv.ooo^θrHσirHrMro^ι torv.ooσ^ rMrMrMrMrMrMrMrMcornmrococococoroco^^uOoocooooooooooooooocnσiσiσiσiσ σ^ iΛL LnuitnLnLnLn iTitnLniΛ iΛLn niΛiΛLniΛL^ rhr.rhhhhhhhHHhHrhHHHh rhhhhrl- h

UJUUUUUUUUUUUUUOUUUUUUUUUOUUUUUUU

CN u OυOuOuOuOOuOuOuOuOuOuOuOuOuOOuOuOuOuOuOuOuOuOuuOOuOuOuOuOuOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO )Ooqo

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torv oo coo τ-i in to rv. oo cn co ^ σιto oo rv ooooσ co O o oo CO CO CO cn rv rvrv rv rv cn rv

o o o in o in o in o in o in in

IN tN ro ro ^T ^ in in o in

SO so l~ r-v o 00 oo

CONECT 3533 3532 3534 3535 CONECT 3534 3533 CONECT 3535 3533 3536 CONECT 3536 3529 3535 CONECT 3537 3525

CONECT 3716 3717 3718 3719 CONECT 3717 3716 CONECT 3718 3716 CONECT 3719 3716 3720 CONECT 3720 3719 3721

CONECT 3721 3720 3722 3723 CONECT 3722 3721 3727 CONECT 3723 3721 3724 3725 CONECT 3724 3723 3741 CONECT 3725 3723 3726 3727 CONECT 3726 3725 CONECT 3727 3722 3725 3728 CONECT 3728 3727 3729 3738 CONECT 3729 3728 3730 CONECT 3730 3729 3731

CONECT 3731 3730 3732 3738 CONECT 3732 3731 3733 3734 CONECT 3733 3732 CONECT 3734 3732 3735 CONECT 3735 3734 3736 3737

CONECT 3736 3735 3739 3740 CONECT 3737 3735 3738 CONECT 3738 3728 3731 3737 CONECT 3739 3736 CONECT 3740 3736 CONECT 3741 3724 CONECT 3834 3866 CONECT 3848 3849 3853 3856 CONECT 3849 3848 3850 3854 CONECT 3850 3849 3851

CONECT 3851 3850 3852 3855 CONECT 3852 3851 3853 CONECT 3853 3848 3852 CONECT 3854 3849 CONECT 3855 3851

CONECT 3856 3848 3857 3862 CONECT 3857 3856 3858 3860 CONECT 3858 3857 3859 CONECT 3859 3858 CONECT 3860 3857 3861 3863 CONECT 3861 3860 3862 3864 CONECT 3862 3856 3861 CONECT 3863 3860 3869 CONECT 3864 3861 3865 CONECT 3865 3864 3866

CONECT 3866 3834 3865 3867 3868 CONECT 3867 3866 CONECT 3868 3866 CONECT 3869 3863 CONECT 3877 3889

CONECT 3889 3877 3890 3891 3892 CONECT 3890 3889 CONECT 3891 3889 CONECT 3892 3889 3893 CONECT 3893 3892 3894

CONECT 3894 3893 3895 3896 CONECT 3895 3894 3901 CONECT 3896 3894 3897 3898 CONECT 3897 3896 3913 CONECT 3898 3896 3899 3901

CONECT 3899 3898 3900 CONECT 3900 3899 CONECT 3901 3895 3898 3902 CONECT 3902 3901 3903 3912 CONECT 3903 3902 3904 CONECT 3904 3903 3905 CONECT 3905 3904 3906 3912 CONECT 3906 3905 3907 3908 CONECT 3907 3906 CONECT 3908 3906 3909

CONECT 3909 3908 3910 3911 CONECT 3910 3909 CONECT 3911 3909 3912 CONECT 3912 3902 3905 3911 CONECT 3913 3897 CONECT 3943 3993 CONECT 3957 3959 3964 3971 CONECT 3958 3959 3970 CONECT 3959 3957 3958 3960 CONECT 3960 3959 3961 3962 CONECT 3961 3960 CONECT 3962 3960 3963 3968

Appendix 1—239 of372 σs

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_{3899 3991}

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₄₀₂₄ -a- σ rv. Hro o roro cncn ² ₄₀ ⁵ O mm coco ⁴⁰²⁶ ^1-

oo -J -J as OΛ n -fc- 4^ w N> N) o o o o o o O

nftnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn

•α > ^•α

tv)

CONECT 4429 4428 4430 CONECT 4430 4429 44314432 CONECT 4431 4430 4436 CONECT 4432 4430 4433 4434 CONECT 4433 4432 4448

CONECT 4434 4432 4435 4436 CONECT 4435 4434 CONECT 4436 443144344437 CONECT 4437 4436 4438 4447 CONECT 4438 4437 4439 CONECT 4439 4438 4440 CONECT 4440 4439 44414447 CONECT 44414440 4442 4443 CONECT 4442 4441 CONECT 4443 44414444 4445

CONECT 4444 4443 CONECT 4445 4443 4446 CONECT 4446 4445 4447 CONECT 4447 4437 4440 4446 CONECT 4448 4433

CONECT 4976 4977 49814984 CONECT 4977 4976 4978 4982 CONECT 4978 4977 4979 CONECT 4979 4978 4980 4983 CONECT 4980 4979 4981

CONECT 49814976 4980 CONECT 4982 4977 CONECT 4983 4979 CONECT 4984 4976 4985 4990 CONECT 4985 4984 4986 4987

CONECT 4986 4985 CONECT 4987 4985 4988 4989 CONECT 4988 4987 4990 4991 CONECT 4989 4987 4996 CONECT 4990 4984 4988

CONECT 4991 4988 4992 CONECT 4992 49914993 CONECT 4993 4992 49944995 CONECT 4994 4993 CONECT 4995 4993 CONECT 4996 4989 CONECT 5200 5215 CONECT 5215 5200 5216 5217 5218 CONECT 5216 5215 CONECT 5217 5215

CONECT 5218 5215 5219 CONECT 5219 5218 5220 CONECT 5220 5219 5221 5222 CONECT 5221 5220 5224 CONECT 5222 5220 5223 5225 CONECT 5223 5222 5235 CONECT 5224 5221 5225 5227 CONECT 5225 5222 5224 5226 CONECT 5226 5225 CONECT 5227 5224 5228 5234

CONECT 5228 5227 5229 5230 CONECT 5229 5228 CONECT 5230 5228 5231 CONECT 5231 5230 5232 5233 CONECT 5232 5231

CONECT 5233 5231 5234

CONECT 5234 5227 5233

CONECT 5235 5223 5236 5237 5238

CONECT 5236 5235 CONECT 5237 5235

CONECT 5238 5235 5239 CONECT 5239 5238 5240 CONECT 5240 5239 5241 5242 CONECT 5241 5240 5244 CONECT 5242 5240 5243 5245 CONECT 5243 5242 5255 CONECT 5244 5241 5245 5247 CONECT 5245 5242 5244 5246 CONECT 5246 5245 CONECT 5247 5244 5248 5254

CONECT 5248 5247 5249 5250 CONECT 5249 5248 CONECT 5250 5248 5251 CONECT 5251 5250 5252 5253 CONECT 5252 5251

CONECT 5253 5251 5254 CONECT 5254 5247 5253 CONECT 5255 5243 CONECT 5800 5801 5802 5803 CONECT 5801 5800 CONECT .5802.5800 CONECT 5803 5800 5804

Appendix 1 — 242 of372 CONECT 5804 5803 5805

CONECT 5805 5804 5806 5807

CONECT 5806 5805 5811

CONECT 5807 5805 5808 5809

CONECT 5808 5807 5821

CONECT 5809 5807 5810 5811

CONECT 5810 5809

CONECT 5811 5806 5809 5812

CONECT 5812 5811 5813 5819

CONECT 5813 5812 5814 5815

CONECT 5814 5813

CONECT 5815 5813 5816

CONECT 5816 5815 5817 5818

CONECT 5817 5816

CONECT 5818 5816 5819 5820

CONECT 5819 5812 5818

CONECT 5820 5818

CONECT 5821 5808

CONECT 5898 5931

CONECT 5913 5914 5919 5922

CONECT 5914 5913 5915 5920

CONECT 5915 5914 5916

CONECT 5916 5915 5917 5921

CONECT 5917 5916 5918 5919

CONECT 5918 5917

CONECT 5919 5913 5917

CONECT 5920 5914

CONECT 5921 5916

CONECT 5922 5913 5923 5928

CONECT 5923 5922 5924 5925

CONECT 5924 5923

CONECT 5925 5923 5926 5927

CONECT 5926 5925 5928 5929

CONECT 5927 5925 5951

CONECT 5928 5922 5926

CONECT 5929 5926 5930

CONECT 5930 5929 5931

CONECT 5931 5898 5930 5932 5933

CONECT 5932 5931

CONECT 5933 5931

CONECT 5934 5935 5939

CONECT 5935 5934 5936 5940

CONECT 5936 5935 5937

CONECT 5937 5936 5938 5941

CONECT 5938 5937 5939 5942

CONECT 5939 5934 5938

CONECT 5940 5935

CONECT 5941 5937

CONECT 5942 5938 5943 5948

CONECT 5943 5942 5944 5945

CONECT 5944 5943

CONECT 5945 5943 5946 5947

CONECT 5946 5945 5948 5949

CONECT 5947 5945 5954

CONECT 5948 5942 5946

CONECT 5949 5946 5950

CONECT 5950 5949 5951

CONECT 5951 5927 5950 5952 5953

CONECT 5952 5951

CONECT 5953 5951

CONECT 5954 5947

MASTER 403 0 34 0 6 8930 25 817 343

END

File F

Mol_ld : 4; Mol ecule : Messenger RNA Mv36; chai n : 1; Engi neered : Yes ;

Other_Detai l s : 36 Nt Long Mrna Fragment. The Actual sequence

Ggcaaggagguaaaa Auggua Aaacguaaaucaacu Model ed As Ggcaaggagguaaaa Uuuuuu Aaacguaaaucaacu

COMPND 14 MOL_ID: 4 ;

COMPND 15 MOLECULE: MESSENGER RNA MV36;

COMPND 16 CHAIN: 1;

COMPND 17 ENGINEERED: YES; COMPND 18 OTHER_DETAILS: 36 NT LONG MRNA FRAGMENT. THE ACTUAL

COMPND 19 SEQUENCE GGCAAGGAGGUAAAA AUGGUA AAACGUAAAUCAACU MODELED AS

COMPND 20 GGCAAGGAGGUAAAA UUUUUU AAACGUAAAUCAACU;

SOURCE 12 MOL_ID: 4;

SOURCE 13 SYNTHETIC: YES; KEYWDS RIBOSOME ASSEMBLY, PROTEIN SYNTHESIS, LIFE

EXPDTA X-RAY DIFFRACTION

AUTHOR G.2. YUSUPOVA, M.M.YUSUPOV, 3. H.D. CATE, H.F. NOLLER

REVDAT 2 14-SEP-01 13GP 1 3RNL

REVDAT 1 20-JUL-01 UGP 0 3RNL AUTH- G.Z;YUSUPOVA,MrM.YUSUPOV, 3 rH.D.CATE_rH: F. NOLLER

JRNL TITL THE PATH OF MESSENGER RNA THROUGH THE RIBOSOME

Appendix 1 — 243 of 372 3RNL REF CELL (CAMBRIDGE,MASS.) V. 106 233 2001 JRNL REFN ASTM CELLB5 US ISSN 0092-8674 REMARK REMARK REMARK RESOLUTION. 7.00 ANGSTROMS. REMARK REMARK REFINEMENT. REMARK PROGRAM REMARK AUTHORS JONES ,ZOU,COWAN, K₃ELDGAARD REMARK REMARK DATA USED IN REFINEMENT. REMARK RESOLUTION RANGE HIGH (ANGSTROMS) 7.00 REMARK RESOLUTION RANGE LOW (ANGSTROMS) 250.00 REMARK DATA CUTOFF (SIGMA(F)) NULL REMARK DATA CUTOFF HIGH (ABS(F)) NULL REMARK DATA CUTOFF LOW (ABS(F)) NULL REMARK COMPLETENESS (WORKING+TEST) (%) 89.5 REMARK NUMBER OF REFLECTIONS 73146 REMARK REMARK REMARK FIT TO DATA USED IN REFINEMENT. REMARK CROSS-VALIDATION METHOD NULL REMARK FREE R VALUE TEST SET SELECTION NULL REMARK R VALUE (WORKING SET) NULL REMARK FREE R VALUE NULL REMARK FREE R VALUE TEST SET SIZE (%) NULL REMARK FREE R VALUE TEST SET COUNT NULL REMARK ESTIMATED ERROR OF FREE R VALUE NULL REMARK REMARK FIT IN THE HIGHEST RESOLUTION BIN. REMARK TOTAL NUMBER OF BINS USED NULL REMARK BIN RESOLUTION RANGE HIGH (A) NULL REMARK BIN RESOLUTION RANGE LOW (A) NULL REMARK BIN COMPLETENESS (WORKING+TEST) (%) NULL REMARK REFLECTIONS IN BIN (WORKING SET) NULL REMARK BIN R VALUE (WORKING SET) NULL REMARK BIN FREE R VALUE NULL REMARK BIN FREE R VALUE TEST SET SIZE (%) NULL REMARK BIN FREE R VALUE TEST SET COUNT NULL REMARK ESTIMATED ERROR OF BIN FREE R VALUE NULL REMARK REMARK NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK PROTEIN ATOMS 2396 REMARK NUCLEIC ACID ATOMS 6539 REMARK HETEROGEN ATOMS 0 REMARK SOLVENT ATOMS 0 REMARK REMARK B VALUES. REMARK FROM WILSON PLOT (A**2) NULL REMARK MEAN B VALUE (OVERALL, A**2) NULL REMARK OVERALL ANISOTROPIC B VALUE. REMARK Bll (A**2) NULL REMARK B22 (A**2) NULL REMARK B33 (A**2) NULL REMARK B12 (A**2) NULL REMARK B13 (A**2) NULL REMARK B23 (A**2) NULL REMARK REMARK ESTIMATED COORDINATE ERROR. REMARK ESD FROM LUZZATI PLOT (A) NULL REMARK ESD FROM SIGMAA (A) NULL REMARK LOW RESOLUTION CUTOFF (A) NULL REMARK REMARK CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK ESD FROM C-V LUZZATI PLOT (A) NULL REMARK ESD FROM C-V SIGMAA (A) NULL REMARK REMARK RMS DEVIATIONS FROM IDEAL VALUES. REMARK BOND LENGTHS (A) : NULL REMARK BOND ANGLES (DEGREES) : NULL REMARK DIHEDRAL ANGLES (DEGREES) : NULL REMARK IMPROPER ANGLES (DEGREES) : NULL REMARK REMARK ISOTROPIC THERMAL MODEL : NULL REMARK REMARK ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK MAIN-CHAIN BOND (A**2) NULL NULL REMARK MAIN-CHAIN ANGLE (A**2) NULL NULL REMARK SIDE-CHAIN BOND (A**2) NULL NULL REMARK SIDE-CHAIN ANGLE (A**2) NULL NULL REMARK REMARK REMARK NCS MODEL : NULL REMARK REMARK NCS RESTRAINTS . RMS SIGMA, - -REMARK GROUP 1 - POSITIONAL (A)-: 1 NULL -; NULL REMARK GROUP 1 B-FACTOR (A**2) : : NULL ; NULL

Appendix 1 — 244 of 372 REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE MODEL WAS BUILT BY MANUAL REMARK 3 FITTING OF INDIVIDUAL MOLECULES INTO THE EXPERIMENTAL REMARK 3 ELECTRON DENSITY USING THE GRAPHIC PROGRAM 0. REMARK 4 REMARK 4 lJGP COMPLIES WITH FORMAT V. 2.3, 09-3ULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY THE NUCLEIC ACID DATABASE REMARK 100 ON 16-3UL-2001. REMARK 100 THE NDB ID CODE IS RR0035. REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED 04* INSTEAD OF Ol*. REMARK 106 REMARK 106 ALL HYDROGEN BONDS BETWEEN BASE PAIRS NOT MENTIONED IN REMARK 106 REMARKS 102 AND 103 FOLLOW THE CONVENTIONAL WATSON-CRICK REMARK 106 HYDROGEN BONDING PATTERN. THEY HAVE NOT BEEN PRESENTED ON REMARK 106 *CONECT* RECORDS IN THIS ENTRY. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION NULL REMARK 200 TEMPERATURE (KELVIN) 100.0 REMARK 200 PH 7.40 REMARK 200 NUMBER OF CRYSTALS USED 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) Y REMARK 200 RADIATION SOURCE ALS REMARK 200 BEAMLINE 5.0.2 REMARK 200 X-RAY GENERATOR MODEL NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) M REMARK 200 WAVELENGTH OR RANGE (A) 1.100 REMARK 200 MONOCHROMATOR NULL REMARK 200 OPTICS NULL REMARK 200 REMARK 200 DETECTOR TYPE CCD REMARK 200 DETECTOR MANUFACTURER ADSC QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE DENZO REMARK 200 DATA SCALING SOFTWARE SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 73146 REMARK 200 RESOLUTION RANGE HIGH (A) : 7.000 REMARK 200 RESOLUTION RANGE LOW (A) : 250.000 REMARK 200 REJECTION CRITERIA (SIGMA(l)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) j : 89.5 REMARK 200 DATA REDUNDANCY : 3.600 REMARK 200 R MERGE (I) ■ ^' : NULL REMARK 200 R SYM (I) : : 8.80000 REMARK 200 <I/SIGMA(I)> FOR THE DATA S SEETT : : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION S ;HHEELLLL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) ; : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : : NULL REMARK 200 COMPLETENESS FOR SHELL (%) ; : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) 1 : NULL REMARK 200 R SYM FOR SHELL (I) : 1 NULL REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS REMARK 200 SOFTWARE USED: CCP4 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (% : NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA) : NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 20 MM MGCL2 , 100 MM KCL, 20 MM REMARK 280 TRIS HCL, PH 7.4, VAPOR DIFFUSION AT 237K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: 1 4 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR -REMARK- 290 1555 X,Υ,Z REMARK 290 2555 -X,-Y,Z

Appendix 1 — 245 of 372 REMARK 290 3555 -Y,X,Z

REMARK 290 4555 Y,-X,Z

REMARK 290 5555 -X,Y,-Z

REMARK 290 6555 X.-Y.-Z

REMARK 290 7555 γ,x,-z

REMARK 290 8555 -Y,-X,-Z

REMARK 290 9555 l/2+X,l/2+Y,l/2+Z

REMARK 290 10555 l/2-X,l/2-Y,l/2+Z

REMARK 290 11555 1/2-Y.1/2+X,1/2+Z

REMARK 290 12555 l/2+Y,l/2-X,l/2+Z

REMARK 290 13555 l/2-X,l/2+Y,l/2-Z

REMARK 290 14555 l/2+X,l/2-Y,l/2-Z

REMARK 290 15555 l/2+Y,l/2+X,l/2-Z

REMARK 290 16555 l/2-Y,l/2-X,l/2-Z

REMARK 290

REMARK 290 WHERE NNN -> OPERATOR NUMBER

REMARK 290 MMM -> TRANSLATION VECTOR

REMARK 290

REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS

REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM

REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY

REMARK 290 RELATED MOLECULES,

REMARK 290 SMTRYl 1.000000 .000000 0.000000 0.00000

REMARK 290 SMTRY2 0.000000 .000000 0.000000 0.00000

REMARK 290 SMTRY3 0.000000 .000000 1.000000 0.00000

REMARK 290 SMTRYl -1.000000 .000000 0.000000 0.00000

REMARK 290 SMTRY2 0.000000 .000000 0.000000 0.00000

REMARK 290 SMTRY3 0.000000 .000000 1.000000 0.00000

REMARK 290 SMTRYl 0.000000 .000000 0.000000 0.00000

REMARK 290 SMTRY2 1.000000 0.000000 0.000000 0.00000

REMARK 290 SMTRY3 0.000000 0.000000 1.000000 0.00000

REMARK 290 SMTRYl 0.000000 1.000000 0.000000 0.00000

REMARK 290 SMTRY2 -1.000000 0.000000 0.000000 0.00000

REMARK 290 SMTRY3 0.000000 0.000000 1.000000 0.00000

REMARK 290 SMTRYl -1.000000 0.000000 0.000000 0.00000

REMARK 290 SMTRY2 0.000000 .000000 0.000000 0.00000

REMARK 290 SMTRY3 0.000000 .000000 -1.000000 0.00000

REMARK 290 SMTRYl 1.000000 .000000 0.000000 0.00000

REMARK 290 SMTRY2 0.000000 .000000 0.000000 0.00000

REMARK 290 SMTRY3 0.000000 .000000 -1.000000 0.00000

REMARK 290 SMTRYl 0.000000 .000000 0.000000 0.00000

REMARK 290 SMTRY2 000000 0.000000 0.000000 0.00000

REMARK 290 SMTRY3 000000 0.000000 -1.000000 0.00000

REMARK 290 SMTRYl 000000 -1.000000 0.000000 0.00000

REMARK 290 SMTRY2 000000 0.000000 0.000000 0.00000

REMARK 290 SMTRY3 000000 0.000000 -1.000000 0.00000

REMARK 290 SMTRYl 9 000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY2 9 000000 1.000000 0.000000 253.60000

REMARK 290 SMTRY3 9 000000 0.000000 1.000000 401 ..83000

REMARK 290 SMTRYl 10 000000 0.000000 0.000000 253 ..60000

REMARK 290 SMTRY2 10 0.000000 -1.000000 0.000000 253 ..60000

REMARK 290 SMTRY3 10 0.000000 0.000000 1.000000 401 ..83000

REMARK 290 SMTRYl 11 0.000000 -1.000000 0.000000 253 ..60000

REMARK 290 SMTRY2 11 1.000000 0.000000 0.000000 253.60000

REMARK 290 SMTRY3 11 0.000000 .000000 1.000000 401.83000

REMARK 290 SMTRYl 12 0.000000 .000000 0.000000 253.60000

REMARK 290 SMTRY2 12 1.000000 .000000 0.000000 253.60000

REMARK 290 SMTRY3 12 0.000000 .000000 1.000000 401.83000

REMARK 290 SMTRYl 13 1.000000 .000000 0.000000 253.60000

REMARK 290 SMTRY2 13 0.000000 .000000 0.000000 253.60000

REMARK 290 SMTRY3 13 0.000000 .000000 000000 401.83000

REMARK 290 SMTRYl 14 1.000000 .000000 000000 253.60000

REMARK 290 SMTRY2 14 0.000000 .000000 000000 253.60000

REMARK 290 SMTRY3 14 0.000000 .000000 000000 401.83000

REMARK 290 SMTRYl 15 0.000000 1.000000 000000 253.60000

REMARK 290 SMTRY2 15 1.000000 0.000000 000000 253.60000

REMARK 290 SMTRY3 15 0.000000 0.000000 000000 401.83000

REMARK 290 SMTRYl 16 0.000000 -1.000000 000000 253.60000

REMARK 290 SMTRY2 16 1.000000 0.000000 000000 253.60000

REMARK 290 SMTRY3 16 0.000000 0.000000 000000 401.83000

REMARK 290

REMARK 290 REMARK: NULL

REMARK 300

REMARK 300 BIOMOLECULE: 1

REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT

REMARK 300 WHICH CONSISTS OF 25CHAIN(S). SEE REMARK 350 FOR

REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S) .

REMARK 350

REMARK 350 GENERATING THE BIOMOLECULE

REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN

REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE

REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS

REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND

REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.

REMARK 350

■ REMARK 350- BIOMOLECULES 1

REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, 1, E, F, G, H,

Appendix 1 — 246 of 372 92

REMARK 350 I, 3 , K, L, M, N, 0, P, Q, R, S, T, U, V, W, X

REMARK- 350 BIOMTl 1 1.000000 0.000000 0.000000 0.00000

REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000

REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000

REMARK 400

REMARK 400 COMPOUND

REMARK 400

REMARK 400 THIS FILE, 1JGP, CONTAINS ONLY MOLECULES OF

REMARK 400 THE 30S RIBOSOMAL SUBUNIT, THREE TRNA MOLECULES

REMARK 400 AND AN MRNA FRAGMENT. THE CORRESPONDING 50S SUBUNIT

REMARK 400 IS IN THE PDB FILE IGIY.

REMARK 400

REMARK 400 THE DIFFERENCE BETWEEN THIS FILE, 1JGP, AND lGIX,

REMARK 400 BOTH 30S RIBOSOME SUBUNITS, IS IN THE MRNA MOLECULE.

REMARK 400 IN BOTH FILES, MRNA HAS CHAIN ID '1'

REMARK 400

REMARK 400 ==================================================

REMARK 400

REMARK 400 70S RIBOSOME PARTICLE ORIGINATES FROM THERMUS

REMARK 400 THERMOPHILUS. HOWEVER, INITIAL MODELS OF SOME OF

REMARK 400 ITS CONSTITUENTS WERE TAKEN FROM STRUCTURES FROM

REMARK 400 OTHER ORGANISMS AS INITIAL MODELS.

REMARK 400

REMARK 400 THE FOLLOWING LISTS CHAIN ID (AS IN THE COMPND

REMARK 400 RECORDS ABOVE) , THE PDB ID OF THE STRUCTURAL

REMARK 400 MODEL AND THE SOURCE ORGANISM OF THAT MODEL FOR

REMARK 400 EACH BIOMOLECULE.

REMARK 400

REMARK 400 ==================================================

REMARK 400 30S SMALL SUBUNIT, PDB FILE 1JGP

REMARK 400 ==================================================

REMARK 400

REMARK 400 ===> 30S 16S RIBOSOMAL RNA, CHAIN A <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> TRNA(PHE), CHAIN B, C <===

REMARK 400 lEW, 1FFZ SACHROMYCES CEREVISIAE

REMARK 400 ===> TRNA(PHE), CHAIN D <===

REMARK 400 1GTR, 1B23, 3TRA NO SEQUENCE ENTRY

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S2 , CHAIN E <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S3, CHAIN F <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S4, CHAIN G <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S5, CHAIN H <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S6, CHAIN I <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S7, CHAIN 3 <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S8, CHAIN K <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S9, CHAIN L <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S10, CHAIN M <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sll, CHAIN N <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S12 , CHAIN O <===

REMARK 400 1F3F THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S13 , CHAIN P <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S14, CHAIN Q <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S15 , CHAIN R <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S16, CHAIN S <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN Sl7, CHAIN T <===

REMARK 400 1F3F THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S18, CHAIN U <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S19, CHAIN V <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN S20, CHAIN W <===

REMARK 400 1F3F THERMUS THERMOPHILUS

REMARK 400 ===> 30S RIBOSOMAL PROTEIN THX, CHAIN X <===

REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400

REMARK 400 ==================================================

REMARK 400 50S LARGE SUBUNIT, PDB FILE IGIY

REMARK 400 ==================================================

REMARK 400

REMARK 400 ===> 5OS 23S RIBOSOMAL RNA, CHAIN A <===

REMARK 400 IFFK THERMUS THERMOPHILUS

REMARK 400 ===> 50S 5S RIBOSOMAL- NA,^• CHAIN B <==="

REMARK 400 IFFK THERMUS THERMOPHILUS

Appendix 1 — 247 of 372 REMARK 400 ===> 50S RIBOSOMAL PROTEIN Ll, CHAIN C <=== REMARK 400 NO PUBLIC COORDINATES FOR THE MODEL REMARK 400 THERMUS AQUATICUS REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L2 , CHAIN D <=== REMARK 400 1RL2 (RESIDUES 61-197), BACILLUS STEAROTHERMOPHILUS REMARK 400 IFFK (RESIDUES 138-203), HALOARCULA MARISMORTUI REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L3 , CHAIN E REMARK 400 IFFK HALOARCULA MARISMORTUI (L3P) REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L4, CHAIN F REMARK 400 IFFK HALOARCULA MARISMORTUI (L4E) REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L5, CHAIN G REMARK 400 IFFK HALOARCULA MARISMORTUI (L5P) REMARK 400 ===> 50S RIBOSOMAL PROTEIN L6, CHAIN H REMARK 400 1RL6 BACILLUS STEAROTHERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN L7/L12 , CHAIN I, 3 <= REMARK 400 1DD3 THERMOTOGA MARITIMA REMARK 00 ===> 50S RIBOSOMAL PROTEIN L9, CHAIN K REMARK 400 1DIV BACILLUS STEAROTHERMOPHILUS REMARK 400 ===> 50S RIBOSOMAL PROTEIN Lll, CHAIN L REMARK 400 lMMS THERMOTOGA MARITIMA REMARK 00 ===> 50S RIBOSOMAL PROTEIN L13 , CHAIN M REMARK 400 IFFK HALOARCULA MARISMORTUI (L13P) REMARK 400 SOS RIBOSOMAL PROTEIN L14, CHAIN N REMARK 400 1WHI BACILLUS STEAROTHERMOPHILUS REMARK 400 50S RIBOSOMAL PROTEIN L15 , CHAIN 0 REMARK 400 IFFK HALOARCULA MARISMORTUI (L15P) REMARK 400 50S RIBOSOMAL PROTEIN L16, CHAIN P REMARK 400 IFFK NO SEQUENCE ENTRY FOUND REMARK 400 50S RIBOSOMAL PROTEIN Ll8, CHAIN Q REMARK 400 IFFK HALOARCULA MARISMORTUI (L18P) REMARK 400 50S RIBOSOMAL PROTEIN L19, CHAIN R REMARK 400 IFFK HALOARCULA MARISMORTUI (L24E) REMARK 400 50S RIBOSOMAL PROTEIN L22, CHAIN S REMARK 400 1BXE THERMUS THERMOPHILUS REMARK 400 50S RIBOSOMAL PROTEIN L23, CHAIN T REMARK 400 IFFK HALOARCULA MARISMORTUI (L23P) REMARK 400 50S RIBOSOMAL PROTEIN L24, CHAIN U REMARK 400 IFFK HALOARCULA MARISMORTUI (L24P) REMARK 400 50S RIBOSOMAL PROTEIN L25, CHAIN V REMARK 400 1DFU ESCHERICHIA COLI REMARK 400 50S RIBOSOMAL PROTEIN L29, CHAIN W REMARK 400 IFFK HALOARCULA MARISMORTUI (L29P) REMARK 400 50S RIBOSOMAL PROTEIN L30, CHAIN X REMARK 400 1BXY THERMUS THERMOPHILUS REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: IGIX RELATED DB : PDB REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.5 A RESOLUTION, 30S REMARK 900 PART REMARK 900 RELATED ID: IGIY RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5. 5 A RESOLUTION, 50S REMARK 900 PART REMARK 900 RELATED ID: 13GO RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.6 A RESOLUTION, 30S REMARK 900 PART, DIFFERENT MRNA REMARK 900 RELATED ID: 13GQ RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.0 A RESOLUTION, 30S REMARK 900 PART, DIFFERENT MRNA DBREF 1JGP A 1544 GB 155076 M26924 646 2167 DBREF UGP B 76 GB 176479 M10263 1 76 DBREF UGP C 76 GB 176479 M10263 1 76 DBREF UGP E 256 EMBL 13446664 CAC35061 1 256 DBREF 1JGP F 239 SWS 13446666 RS4_THETH 1 239 DBREF UGP G 209 SWS P80373 RS4_THETH 1 209 DBREF UGP H 162 SWS P27152 RS5_THETH 1 162 DBREF UGP I 101 SWS P23370 RS6_THETH 1 101 DBREF UGP 3 156 SWS P17291 RS7_THETH 1 156 DBREF UGP K 138 SWS P24319 RS8_THETH 1 138 DBREF 1JGP L 128 EMBL 13446668 CAC35063 1 128 DBREF UGP M 105 SWS P80375 RS10_THETH 1 105 DBREF UGP N 129 GB 4519421 BAA75547 1 129 DBREF UGP 0 135 SWS P17293 RS12_THETH 1 135 DBREF UGP P 126 GB 4519420 BAA75546 1 126 DBREF UGP Q 61 SWS P24320 RS14_THETH 1 61 DBREF UGP R 89 SWS P80378 RS15-THETH 1 89 DBREF UGP S 91 GB 12056104 CAC21226 1 91 DBREF UGP T 105 EMBL 673503 CAA85419 1 105 DBREF UGP u 88 GB 6739549 AAF27297 1 88 DBREF UGP V 93 SWS P80381 RS19_THETH 1 93 DBREF UGP w 106 GB 11125386 CAC15067 1 106 DBREF UGP X 27 SWS P32193 RSHX_THETH 1 26 SEQADV UGP 2MG 1 100 G GBB 176479 G 10 TRNA MODIFICATION SEQADV UGP H2U 16 GB 176479 U 16 TRNA MODIFICATION SEQADV UGP H2U 17 GB 176479 U 17 TRNA MODIFICATION SEQADV 13GP M2G 26 GB 176479 G 26 TRNA MODIFICATION -SEQAOV- 1-DSP -OMC 32- GB 176479 - C 32 TRNA-MODIFICATION SEQADV UGP OMG 34 GB 176479 G 34 TRNA MODIFICATION

Appendix 1 — 248 of 372 SEQADV UGP YG B 37 GB 176479 G 37 TRNA MODIFICATION

SEQADV UGP PSU B 39 GB 176479 U 39 TRNA MODIFICATION

SEQADV UGP 5MC B 40 GB 176479 C 40 TRNA MODIFICATION

SEQADV UGP 7MG B 46 GB 176479 G 46 TRNA MODIFICATION

SEQADV UGP 5MC B 49 GB 176479 C 49 TRNA MODIFICATION

SEQADV UGP 5MU B 54 GB 176479 U 54 TRNA MODIFICATION

SEQADV UGP PSU B 55 GB 176479 U 55 TRNA MODIFICATION

SEQADV UGP IMA B 58 GB 176479 A 58 TRNA MODIFICATION

SEQADV UGP 2MG C 10 GB 176479 G 10 TRNA MODIFICATION

SEQADV UGP H2U C 16 GB 176479 U 16 TRNA MODIFICATION

SEQADV UGP H2U C 17 GB 176479 U 17 TRNA MODIFICATION

SEQADV UGP M2G C 26 GB 176479 G 26 TRNA MODIFICATION

SEQADV UGP OMC C 32 GB 176479 C 32 TRNA MODIFICATION

SEQADV UGP OMG C 34 GB 176479 G 34 TRNA MODIFICATION

SEQADV UGP YG C 37 GB 176479 G 37 TRNA MODIFICATION

SEQADV UGP PSU c 39 GB 176479 U 39 TRNA MODIFICATION

SEQADV UGP SMC c 40 GB 176479 C 40 TRNA MODIFICATION

SEQADV UGP 7MG c 46 GB 176479 G 46 TRNA MODIFICATION

SEQADV UGP 5MC c 49 GB 176479 C 49 TRNA MODIFICATION

SEQADV UGP 5MU c 54 GB 176479 U 54 TRNA MODIFICATION

SEQADV UGP PSU c 55 GB 176479 U 55 TRNA MODIFICATION

SEQADV UGP IMA c 58 GB 176479 A 58 TRNA MODIFICATION

SEQRES 1 1 36 G G C A A G G A G G U A A

SEQRES 2 i : 36 A A U U U U U U A A A C G

SEQRES 3 1 36 U A A A U C A A C U

MODRES UGP 2MG B 10 2N-METHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES UGP H2U B 16 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES UGP H2U B 17 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES UGP M2G B 26 N2-DIMETHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES UGP OMC B 32 02 ' -METHYLYCYTIDINE-5 ' -MONOPHOSPHATE

MODRES UGP OMG B 34 02 ' -METHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES UGP YG B 37 WYBUTOSINE

MODRES UGP PSU B 39 PSEUDOURIDINE-5' -MONOPHOSPHATE

MODRES UGP 5MC B 40 5-METHYLCYTIDINE ;-5 '-MONOPHOSPHATE

MODRES UGP 7MG B 46

MODRES UGP 5MC B 49 5-METHYLCYTIDINE :-5' -MONOPHOSPHATE

MODRES UGP 5MU B 54 5-METHYLURIDINE 5 '-MONOPHOSPHATE

MODRES UGP PSU B 55 PSEUDOURIDINE-5 ' -MONOPHOSPHATE

MODRES UGP IMA B 58

MODRES UGP 2MG C 10 2N-METHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES UGP H2U C 16 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES UGP H2U C 17 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES UGP M2G C 26 N2-DIMETHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES UGP OMC c 32 02 ' -METHYLYCYTIDINE-5 ' -MONOPHOSPHATE

MODRES UGP OMG c 34 02 ' -METHYLGUANOSINE-5 ' -MONOPHOSPHATE

MODRES UGP YG c 37 WYBUTOSINE

MODRES UGP PSU c 39 PSEUDOURIDINE-5' -MONOPHOSPHATE

MODRES UGP 5MC c 40 5-METHYLCYTIDINE :-5" -MONOPHOSPHATE

MODRES UGP 7MG c 46

MODRES UGP 5MC c 49 5-METHYLCYTIDINE [-5 '-MONOPHOSPHATE

MODRES UGP 5MU c 54 5-METHYLURIDINE 5 ' -MONOPHOSPHATE

MODRES UGP PSU c 55 PSEUDOURIDINE-5' -MONOPHOSPHATE

MODRES UGP IMA c 58

MODRES UGP 4SU D 8 4-THIOURIDINE-5' -MONOPHOSPHATE

MODRES UGP H2U D 20 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES UGP H2U D 21 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

MODRES UGP 5MC D 49 5-METHYLCYTIDINE !-5' -MONOPHOSPHATE

MODRES UGP 5MU D 54 5-METHYLURIDINE 5 '-MONOPHOSPHATE

MODRES UGP PSU D 55 PSEUDOURIDINE-5 ' -MONOPHOSPHATE

HET 2MG B : L0 24

HET H2U B : 16 20

HET H2U B : 17 20 .

HET M2G B ; 26 25

HET OMC B : 32 21

HET OMG B : 34 24

HET YG B : 37 39

HET PSU B : 39 20

HET 5MC B ' 40 21

HET 7MG B < 46 24

HET 5MC B ' 49 21

HET 5MU B ! 54 21

HET PSU B ! 55 20

HET IMA B : 58 23

HET 2MG c : 10 24

HET H2U c : 16 20

HET H2U c : 17 20

HET M2G c : 26 25

HET OMC c : 32 21

HET OMG c : 34 24

HET YG c : 37 39

HET PSU c : 39 20

HET 5MC c - 40 21

HET 7MG c - 46 24

HET .5MC c ■ 49 21

HET 5MU C ! 54 21

Appendix 1 —249 of 372 HET PSU c 55 20

HET IMA c 58 23

HET 4SU D 8 20

HET H2U D 20 20

HET H2U D 21 20

HET 5MC D 49 21

HET 5MU D 54 21

HET PSU D 55 20

HETNAM 2MG 2N-METHYLGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM H2U 5 , 6-DIHYDROURIDINE-5 ' -MONOPHOSPHATE

HETNAM M2G N2-DIMETHYLGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM OMC 02 ' -METHYLYCYTIDINE-5 ' -MONOPHOSPHATE

HETNAM OMG 02 ' -METHYLGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM YG WYBUTOSINE

HETNAM PSU PSEUDOURIDINE-5 ' -MONOPHOSPHATE

HETNAM 5MC 5-METHYLCYTIDINE-5 ' -MONOPHOSPHATE

HETNAM 7MG 7N-METHYL-8-HYDROGUANOSINE-5 ' -MONOPHOSPHATE

HETNAM 5MU 5-METHYLURIDINE 5 ' -MONOPHOSPHATE

HETNAM IMA 6-HYDRO-1-METHYLADENOSINE-5 ' -MONOPHOSPHATE

HETNAM 4SU 4-THIOURIDINE-5 ' -MONOPHOSPHATE

HETSYN YG Y-BASE; lH-IMIDAZO(l,2-ALPHA)PURINE-7-BUTANOIC ACID, 4,

HETSYN YG 9-DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-

HETSYN YG 9-OXO-METHYL ESTER

FORMUL 2MG 2 (Cll H16 N5 08 Pi)

FORMUL H2U 6(C9 H15 N2 09 Pi)

FORMUL M2G 2(C12 H18 N5 08 Pi)

FORMUL OMC 2 (CIO H16 N3 08 Pi)

FORMUL OMG 2 (Cll H16 N5 08 Pi)

FORMUL YG 2(C21 H29 N6012 Pi)

FORMUL PSU 5(C9 H13 N2 09 Pi)

FORMUL 5MC 5 (CIO H16 N3 08 Pi)

FORMUL 7MG 2 (Cll H18 N5 08 Pi)

FORMUL 5MU 3 (CIO H15 N2 09 Pi)

FORMUL IMA 2 (Cll H18 N5 07 PI)

FORMUL 4SU C9 H13 N2 08 Pl Si

LINK 03* A 9 2MG 10

LINK 03* 2MG 10 C 11

LINK 03* G 15 H2U 16

LINK 03* H2U 16 H2U 17

LINK 03* H2U 17 G 18

LINK 03* c 25 M2G 26

LINK 03* M2G 26 C 27

LINK 03* A 31 OMC 32

LINK 03* OMC 32 U 33

LINK 03* U 33 OMG 34

LINK 03* OMG 34 A 35

LINK 03* A B 36 YG 37

LINK 03* YG B 37 A 38

LINK 03* A B 38 PSU 39

LINK 03* PSU B 39 5MC B 40

LINK 03* 5MC B 40 U B 41

LINK 03* G B 45 7MG B 46

LINK 03* 7MG 46 U B 47

LINK 03* c 48 5MC B 49

LINK 03* 5MC 49 U B 50

LINK 03* G 53 5MU B 54

LINK 03* 5MU 54 PSU B 55

LINK 03* PSU 55 C B 56

LINK 03* G 57 IMA B 58

LINK 03* IMA 58 U B 59

LINK 03* A 9 2MG 10

LINK 03* 2MG 10 C 11

LINK 03* G 15 H2U 16

LINK 03* H2U 16 H2U 17

LINK 03- H2U 17 G 18

LINK 03* M2G 26 C 27

LINK 03' A 31 OMC 32

LINK 03* OMC 32 U 33

LINK 03* u 33 OMG 34

LINK 03* OMG 34 A 35

LINK 03* A 36 YG 37

LINK 03* YG 37 A 38

LINK 03* A 38 PSU 39

LINK 03* PSU 39 5MC 40

LINK 03* 5MC 40 U 41

LINK 03* G 45 7MG 46

LINK 03* 7MG 46 U 47

LINK 03* c 48 5MC 49

LINK 03* 5MC 49 U 50

LINK 03* G 53 5MU 54

LINK 03* 5MU 54 PSU 55

LINK 03* PSU 55 c 56

LINK 03* G 57 IMA 58

LINK 03* IMA 58 U 59

LINK 03* 4SU A 9

LINK 03* G 19 -H2U 20

LINK 03* H2υ D 20 H2U D 21

Appendix 1 — 250 of 372 LINK 03* H2U D 21 P A D 22

LINK 03* 5MC D 49 P G D 50

LINK 03* G D 53 P 5MU D 54

LINK 03* 5MU D 54 P PSU D 55

) LINK 03* PSU D 55 P C D 56

CRYSTl 507. 200 507. ,200 803.660 90.00 90.00 90.00 : I 4 2 2 32

ORIGXl 1.000000 0 .000000 0.000000 0.00000

ORIGX2 0.000000 1 .000000 0.000000 0.00000

10 ) ORIGX3 0.000000 0 .000000 1.000000 0.00000

SCALEl 0.001972 -0 .000000 0.000000 0.00000

SCALE2 0.000000 0 .001972 0.000000 0.00000

SCALE3 0.000000 0 .000000 0.001244 0.00000

15 ATOM 6398 P G 1 1 30.267 55.984 290.530 1.00 0.00 p

ATOM 6399 P G 1 2 25.835 58.943 289.316 1.00 0.00 p

ATOM 6400 P C 1 3 21.497 59.562 288.241 1.00 0.00 p

ATOM 6401 P A 1 4 17.507 58.928 289.509 1.00 0.00 p

ATOM 6402 P A 1 5 13.282 58.665 293.068 1.00 0.00 p

20 ) ATOM 6403 P G 1 6 10.612 61.237 296.929 1.00 0.00 p

ATOM 6404 P G 1 7 10.047 64.944 301.531 1.00 0.00 p

ATOM 6405 P A 1 8 12.353 69.634 304.279 1.00 0.00 P

ATOM 6406 P G 1 9 16.376 73.641 304.829 1.00 0.00 P

ATOM 6407 P G 1 10 21.109 76.064 302.978 1.00 0.00 P

25 > ATOM 6408 P U 1 11 24.950 79.364 299.517 1.00 0.00 P

ATOM 6409 P A 1 12 23.270 83.350 293.009 1.00 0.00 P

ATOM 6410 P A 1 13 19.013 87.856 290.519 1.00 0.00 P

ATOM 6411 P A 1 14 15.794 90.173 284.650 1.00 0.00 P

ATOM 6412 P A 1 15 14.404 94.510 279.074 1.00 0.00 P

30 ) ATOM 6413 P U 1 16 9.248 97.344 283.458 1.00 0.00 P

ATOM 6414 OlP U 1 16 9.069 96.805 284.825 1.00 0.00 0

ATOM 6415 02P U 1 16 8.764 96.486 282.352 1.00 0.00 0

ATOM 6416 05* U 1 16 8.563 98.786 283.356 1.00 0.00 0

ATOM 6417 C5* U 1 16 8.892 99.785 284.340 1.00 0.00 C

35 5 ATOM 6418 C4* U 1 16 8.176 101.082 284.019 1.00 0.00 C

ATOM 6419 04* U 1 16 8.690 101.605 282.760 1.00 0.00 0

ATOM 6420 C3* U 1 16 6.669 100.973 283.785 1.00 0.00 c

ATOM 6421 03* U 1 16 5.945 100.960 285.007 1.00 0.00 o

ATOM 6422 C2* U 1 16 6.386 102.217 282.931 1.00 0.00 c

40 ) ATOM 6423 02* U 1 16 6.374 103.379 283.714 1.00 0.00 0

ATOM 6424 ci* U 1 16 7.645 102.259 282.058 1.00 0.00 c

ATOM 6425 Nl U 1 16 7.447 101.562 280.757 1.00 0.00 N

ATOM 6426 C2 U 1 16 6.790 102.256 279.768 1.00 0.00 c

ATOM 6427 02 U 1 16 6.376 103.392 279.922 1.00 0.00 0

45 ) ATOM 6428 N3 U 1 16 6.626 101.579 278.577 1.00 0.00 N

ATOM 6429 C4 U 1 16 7.053 100.298 278.297 1.00 0.00 c

ATOM 6430 04 U 1 16 6.848 99.795 277.191 1.00 0.00 o

ATOM 6431 C5 U 1 16 7.732 99.650 279.395 1.00 0.00 c

ATOM 6432 C6 U 1 16 7.906 100.286 280.566 1.00 0.00 c

50 ) ATOM 6433 P U 1 17 4.601 100.397 285.104 1.00 0.00 P

ATOM 6434 OlP U 1 17 4.143 100.343 286.511 1.00 0.00 0

ATOM 6435 02P u 1 17 4.691 99.097 284.400 1.00 0.00 0

ATOM 6436 05* u 1 17 3.664 101.392 284.273 1.00 0.00 0

ATOM 6437 C5* u 1 17 3.435 102.720 284.779 1.00 0.00 c

55 ) ATOM 6438 C4* u 1 17 2.570 103.502 283.809 1.00 0.00 c

ATOM 6439 04* u 1 17 3.309 103.691 282.568 1.00 0.00 0

ATOM 6440 C3* u 1 17 1.276 102.817 283.368 1.00 0.00 c

ATOM 6441 03* u 1 17 0.237 102.990 284.321 1.00 0.00 0

ATOM 6442 C2* u 1 17 0.987 103.511 282.030 1.00 0.00 c

60 ) ATOM 6443 02* u 1 17 0.465 104.798 282.226 1.00 0.00 0

ATOM 6444 Cl* u 1 17 2.407 103.666 281.474 1.00 0.00 c

ATOM 6445 Nl u 1 17 2.784 102.535 280.581 1.00 0.00 N

ATOM 6446 C2 u 1 17 2.319 102.575 279.288 1.00 0.00 c

ATOM 6447 02 u 1 17 1.625 103.483 278.862 1.00 0.00 0

65 > ATOM 6448 N3 u 1 17 2.690 101.512 278.491 1.00 0.00 N

ATOM 6449 C4 u 1 17 3.468 100.437 278.868 1.00 0.00 c

ATOM 6450 04 u 1 17 3.734 99.542 278.063 1.00 0.00 o

ATOM 6451 C5 u 1 17 3.908 100.482 280.243 1.00 0.00 c

ATOM 6452 C6 u 1 17 3.562 101.508 281.041 1.00 0.00 c

70 ) ATOM 6453 P u 1 18 -0.903 102.079 284.397 1.00 0.00 P

ATOM 6454 OlP u 1 18 -1.744 102.370 285.578 1.00 0.00 0

ATOM 6455 02P u 1 18 -0.302 100.727 284.343 1.00 0.00 0

ATOM 6456 05* u 1 18 -1.745 102.343 283.061 1.00 0.00 0

ATOM 6457 C5* u 1 18 -2.421 103.605 282.901 1.00 0.00 c

75 ) ATOM 6458 C4* u 1 18 -3.104 103.659 281.550 1.00 0.00 c

ATOM 6459 04* u 1 18 -2.086 103.639 280.506 1.00 0.00 0

ATOM 6460 C3* u 1 18 -4.004 102.471 281.209 1.00 0.00 c

ATOM 6461 03* u 1 18 -5.295 102.604 281.785 1.00 0.00 0

ATOM 6462 C2* u 1 18 -4.022 102.512 279.674 1.00 0.00 c

80 ) ATOM 6463 02* u 1 18 -4.863 103.530 279.203 1.00 0.00 0

ATOM 6464 Cl* u 1 18 -2.578 102.930 279.380 1.00 0.00 c

ATOM 6465 Nl u 1 18 -1.693 101.756 279.141 1.00 0.00 N

ATOM 6466 C2 u 1 18 -1.736 101.184 277.893 1.00 0.00 c

ATOM 6467 02 u 1 18 -2.457 101.595 277.000 1.00 0.00 0

85 5 ATOM 6468 N3 u 1 18 -0.902 100.100 277.708 1.00 0.00 N

- ATOM - -6469 ~C4 -u 1- 18 -0.0-50 - 99.553 278r646 1.00 •0.00 c

ATOM 6470 04 u 1 18 0.652 98.579 278.364 1.00 0.00 0

Appendix 1 — 251 of 372

COMPND 20 GGCAAGGAGGUAAAA UUU UUUAAACGUAAAUCUACU;

SOURCE 12 MOL_ID: 4;

SOURCE 13 SYNTHETIC: YES;

KEYWDS RIBOSOME ASSEMBLY, PROTEIN SYNTHESIS, LIFE

EXPDTA X-RAY DIFFRACTION

AUTHOR G.Z.YUSUPOVA, M.M.YUSUPOV, 3. H, D.CATE, H.F. NOLLER

REVDAT 2 14-SEP-01 13GQ 1 3 NL

REVDAT 1 20-3UL-01 GQ 0

3RNL AUTH G.Z. YUSUPOVA, M.M.YUSUPOV, 3. H.D. CATE, H, F. NOLLER

JRNL TITL THE PATH OF MESSENGER RNA THROUGH THE RIBOSOME

JRNL REF CELL (CAMBRIDGE,MASS.) V. 106 233 2001

JRNL REFN ASTM CELLB5 US ISSN 0092-8674

REMARK

REMARK

REMARK RESOLUTION. 5.00 ANGSTROMS.

REMARK

REMARK REFINEMENT.

REMARK PROGRAM

REMARK AUTHORS JONES,ZOU, COWAN, K3ELDGAARD

REMARK

REMARK DATA USED IN REFINEMENT.

REMARK RESOLUTION RANGE HIGH (ANGSTROMS) 5.00

REMARK RESOLUTION RANGE LOW (ANGSTROMS) 250.00

REMARK DATA CUTOFF (SIGMA(F)) NULL

REMARK DATA CUTOFF HIGH (ABS(F)) NULL

REMARK DATA CUTOFF LOW (ABS(F)) NULL

REMARK COMPLETENESS (WORKING+TEST) (90 95.3

REMARK NUMBER OF REFLECTIONS 209044

REMARK

REMARK

REMARK FIT TO DATA USED IN REFINEMENT.

REMARK CROSS-VALIDATION METHOD NULL

REMARK FREE R VALUE TEST SET SELECTION NULL

REMARK R VALUE (WORKING SET) NULL

REMARK FREE R VALUE NULL

REMARK FREE R VALUE TEST SET SIZE (%) NULL

REMARK FREE R VALUE TEST SET COUNT NULL

REMARK ESTIMATED ERROR OF FREE R VALUE NULL

REMARK

REMARK FIT IN THE HIGHEST RESOLUTION BIN.

REMARK TOTAL NUMBER OF BINS USED : NULL

REMARK BIN RESOLUTION RANGE HIGH (A) : NULL

REMARK BIN RESOLUTION RANGE LOW (A) : NULL

REMARK BIN COMPLETENESS (WORKING+TEST) (%) : NULL

REMARK REFLECTIONS IN BIN (WORKING SET) : NULL

REMARK BIN R VALUE (WORKING SET) : NULL

REMARK BIN FREE R VALUE : NULL

REMARK BIN FREE R VALUE TEST SET SIZE (%) : NULL

REMARK BIN FREE R VALUE TEST SET COUNT : NULL

REMARK ESTIMATED ERROR OF BIN FREE R VALUE : NULL

REMARK

REMARK NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.

REMARK PROTEIN ATOMS 2396

REMARK NUCLEIC ACID ATOMS 6486

REMARK HETEROGEN ATOMS 0

REMARK SOLVENT ATOMS 0

REMARK

REMARK B VALUES.

REMARK FROM WILSON PLOT (A**2) NULL

REMARK MEAN B VALUE (OVERALL, A**2) NULL

REMARK OVERALL iNISOTROPIC B VALUE

REMARK Bll (A**2) : NULL

REMARK B22 (A*^ *2) : NULL

REMARK B33 (A*' *2) : NULL

REMARK B12 (A* *2) : ULL

REMARK B13 (A* *2) : NULL

REMARK B23 (A* *2) : NULL

REMARK

REMARK ESTIMATED COORDINATE ERROR.

REMARK ESD 1 FROM LUZZATI PLOT (A) NULL

REMARK ESD 1 FROM SIGMAA (A) NULL

REMARK LOW 1 RESOLUTION CUTOFF (A) NULL

REMARK

REMARK CROSS-VALIDATED ESTIMATED COORDINATE ERROR.

REMARK ESD FROM C-V LUZZATI PLOT (A) NULL

REMARK ESD FROM C-V SIGMAA (A) NULL

REMARK

REMARK RMS DEVIATIONS FROM IDEAL VALUES.

REMARK BOND LENGTHS (A) NULL

REMARK BOND ANGLES (DEGREES) NULL

REMARK DIHEDRAL ANGLES (DEGREES) NULL

REMARK IMPROPER ANGLES (DEGREES) NULL

REMARK

REMARK ISOTROPIC THERMAL MODEL : NULL

REMARK

REMARK ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA

REMARK MAIN-CHAIN BOND^" (A** ) NULL NULL

Appendix 1 — 253 of 372 REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE MODEL WAS BUILT BY MANUAL REMARK 3 FITTING OF INDIVIDUAL MOLECULES INTO THE EXPERIMENTAL REMARK 3 ELECTRON DENSITY USING THE GRAPHIC PROGRAM 0. REMARK 4 REMARK 4 UGQ COMPLIES WITH FORMAT V. 2.3, 09-3ULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY THE NUCLEIC ACID DATABASE REMARK 100 ON 16-JUL-2001. REMARK 100 THE NDB ID CODE IS RR0036. REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED 04* INSTEAD OF Ol* . REMARK 106 REMARK 106 ALL HYDROGEN BONDS BETWEEN BASE PAIRS NOT MENTIONED IN REMARK 106 REMARKS 102 AND 103 FOLLOW THE CONVENTIONAL WATSON-CRICK REMARK 106 HYDROGEN BONDING PATTERN. THEY HAVE NOT BEEN PRESENTED ON REMARK 106 *CONECT* RECORDS IN THIS ENTRY. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION NULL REMARK 200 TEMPERATURE (KELVIN) 100.0 REMARK 200 PH 7.40 REMARK 200 NUMBER OF CRYSTALS USED 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) Y REMARK 200 RADIATION SOURCE ALS REMARK 200 BEAMLINE 5.0.2 REMARK 200 X-RAY GENERATOR MODEL NULL REMARK 200 MONOCHROMATIC OR LAUE ( /L) M REMARK 200 WAVELENGTH OR RANGE (A) 1.100 REMARK 200 MONOCHROMATOR NULL REMARK 200 OPTICS NULL REMARK 200 REMARK 200 DETECTOR TYPE CCD REMARK 200 DETECTOR MANUFACTURER ADSC QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE DENZO REMARK 200 DATA SCALING SOFTWARE SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 209044 REMARK 200 RESOLUTION RANGE HIGH (A) : 5.000 REMARK 200 RESOLUTION RANGE LOW (A) : 250.000 REMARK 200 REJECTION CRITERIA (SIGMA(l)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) j : 95.3 REMARK 200 DATA REDUNDANCY : 2.800 REMARK 200 R MERGE (I) : : NULL REMARK 200 R SYM (I) : : 9.40000 REMARK 200 <I/SIGMA(I)> FOR THE DATA S SEETT : : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SiHHEELLLL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : : NULL REMARK 200 R SYM FOR SHELL (I) ; : NULL REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS REMARK 200 SOFTWARE USED: CCP4 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%) : NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA) : NULL REMARK 280

Appendix 1 — 254 of372 REMARK 280 CRYSTALLIZATION CONDITIONS: 20 MM MGCL2 , 100 MM KCL, 20 MM REMARK 280 TRIS HCL, PH 7.4, VAPOR DIFFUSION AT 237K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: 14 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X.-Y.Z REMARK 290 3555 -γ,x,z REMARK 290 4555 γ,-x,z REMARK 290 5555 -X,Y,-Z REMARK 290 6555 X.-Y.-Z REMARK 290 7555 Y,X,-Z REMARK 290 8555 —Y -X —2 REMARK 290 9555 l/2+x|l/2+Y,l/2+Z REMARK 290 10555 l/2-X,l/2-Y,l/2+Z REMARK 290 11555 l/2-Y,l/2+X,l/2+Z REMARK 290 12555 l/2+Y,l/2-X,l/2+Z REMARK 290 13555 l/2-X,l/2+Y,l/2-Z REMARK 290 14555 l/2+X,l/2-Y,l/2-Z REMARK 290 15555 l/2+Y,l/2+X,l/2-Z REMARK 290 16555 l/2-Y,l/2-X,l/2-Z REMARK 290 REMARK 290 WHERE NNN OPERATOR NUMBER REMARK 290 MMM TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRYl 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRYl -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRYl 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRYl 0.000000 000000 0.000000 0.00000 REMARK 290 SMTRY2 -1.000000 000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 000000 1.000000 0.00000 REMARK 290 SMTRYl -1.000000 000000 0.000000 0.00000 REMARK 290 SMTRY2 0.000000 000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRYl 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRYl 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRYl 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 OOOOOO 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 OOOOOO 0.000000 -1.000000 0.00000 REMARK 290 SMTRYl 9 000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 9 000000 1.000000 0.000000 253.60000 REMARK 290 SMTRY3 9 000000 0.000000 1.000000 401.83000 REMARK 290 SMTRYl 10 000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 10 000000 -1.000000 0.000000 253.60000 REMARK 290 SMTRY3 10 000000 0.000000 000000 401.83000 REMARK 290 SMTRYl 11 000000 -1.000000 000000 253.60000 REMARK 290 SMTRY2 11 .000000 0.000000 000000 253.60000 REMARK 290 SMTRY3 11 0.000000 0.000000 000000 401.83000 REMARK 290 SMTRYl 12 0.000000 1.000000 000000 253.60000 REMARK 290 SMTRY2 12 -1.000000 0.000000 000000 253.60000 REMARK 290 SMTRY3 12 0.000000 0.000000 000000 401.83000 REMARK 290 SMTRYl 13 -1.000000 0.000000 0.000000 253.60000 REMARK 290 SMTRY2 13 0.000000 .000000 0.000000 253.60000 REMARK 290 SMTRY3 13 0.000000 .000000 1.000000 401.83000 REMARK 290 SMTRYl 14 1.000000 .000000 0.000000 253.60000 REMARK 290 SMTRY2 14 0.000000 .000000 0.000000 253.60000 REMARK 290 SMTRY3 14 0.000000 .000000 000000 401 ..83000 REMARK 290 SMTRYl 15 0.000000 .000000 000000 253 ..60000 REMARK 290 SMTRY2 15 1.000000 .000000 000000 253 ..60000 REMARK 290 SMTRY3 15 0.000000 0.000000 000000 401 ..83000 REMARK 290 SMTRYl 16 0.000000 -1.000000 000000 253 ..60000 REMARK 290 SMTRY2 16 -1.000000 0.000000 000000 253 ..60000 REMARK 290 SMTRY3 16 0.000000 0.000000 000000 401 ..83000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT REMARK 300 WHICH CONSISTS OF 25CHAIN(S) . SEE REMARK 350 FOR REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S) .

Appendix 1 — 255 of 372 REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, 1, E, F, G, H, REMARK 350 I, 3 , K, L, M, N, 0, P, Q, R, S, T, U, V, W, X REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 400 REMARK 400 COMPOUND REMARK 400 REMARK 400 THIS FILE, UGQ, CONTAINS ONLY MOLECULES OF REMARK 400 THE 30S RIBOSOMAL SUBUNIT, THREE TRNA MOLECULES REMARK 400 AND AN MRNA FRAGMENT. THE CORRESPONDING 50S SUBUNIT REMARK 400 IS IN THE PDB FILE lGIY. REMARK 400 REMARK 400 THE DIFFERENCE BETWEEN THIS FILE, UGQ, AND lGIX, REMARK 400 BOTH 30S RIBOSOME SUBUNITS, IS IN THE MRNA MOLECULE. REMARK 400 IN BOTH FILES, MRNA HAS CHAIN ID '1' REMARK 400 REMARK 400 REMARK 400 REMARK 400 70S RIBOSOME PARTICLE ORIGINATES FROM THERMUS REMARK 400 THERMOPHILUS. HOWEVER, INITIAL MODELS OF SOME OF REMARK 400 ITS CONSTITUENTS WERE TAKEN FROM STRUCTURES FROM REMARK 400 OTHER ORGANISMS AS INITIAL MODELS. REMARK 400 REMARK 400 THE FOLLOWING LISTS CHAIN ID (AS IN THE COMPND REMARK 400 RECORDS ABOVE) , THE PDB ID OF THE STRUCTURAL REMARK 400 MODEL AND THE SOURCE ORGANISM OF THAT MODEL FOR REMARK 400 EACH BIOMOLECULE. REMARK 400 REMARK 400 REMARK 400 30S SMALL SUBUNIT, PDB FILE UGQ REMARK 400 REMARK 400 REMARK 400 30S 16S RIBOSOMAL RNA, CHAIN A <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 TRNA(PHE), CHAIN B, C <= REMARK 400 1EW, 1FFZ SACHROMYCES CEREVISIAE REMARK 400 TRNA(PHE), CHAIN D <= REMARK 400 1GTR, 1B23, 3TRA NO SEQUENCE ENTRY REMARK 400 30S RIBOSOMAL PROTEIN S2 , CHAIN E <= REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S3, CHAIN F <= REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S4, CHAIN G <= REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S5, CHAIN H <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S6, CHAIN I <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S7 , CHAIN 3 <= REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S8, CHAIN K <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S9, CHAIN L <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN SIO, CHAIN M <= REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN Sll, CHAIN N <= REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN Sl2 , CHAIN 0 <= REMARK 400 1FDF THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN Sl3 , CHAIN P <= REMARK 400 lFJF THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S14, CHAIN Q <= REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN Sl5 , CHAIN R <= REMARK 400 lFJ THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S16, CHAIN S <= REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN Sl , CHAIN T <= REMARK 400 1FDF THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S18, CHAIN U <= REMARK 400 1F3F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S19, CHAIN V <= REMARK 400 1FDF THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN S20, CHAIN W <= REMARK .400, ΪFJ.F THERMUS THERMOPHILUS REMARK 400 30S RIBOSOMAL PROTEIN THX, CHAIN X <=

Appendix 1 — 256 of 372 REMARK 400 lFJF THERMUS THERMOPHILUS

REMARK 400

REMARK 400

REMARK 400 50S LARGE SUBUNIT, PDB FILE lGIY

REMARK ₄00 ==================================================

REMARK 400

REMARK 00 ===> 50S 23S RIBOSOMAL RNA, CHAIN A <===

REMARK 400 IFFK THERMUS THERMOPHILUS

REMARK ₄00 ===> 50S 5S RIBOSOMAL RNA, CHAIN B <===

REMARK 400 IFFK THERMUS THERMOPHILUS

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN LI, CHAIN C <===

REMARK 400 NO PUBLIC COORDINATES FOR THE MODEL

REMARK 400 THERMUS AQUATICUS

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L2 , CHAIN D <===

REMARK 400 1RL2 (RESIDUES 61-197), BACILLUS STEAROTHERMOPHILUS

REMARK 400 IFFK (RESIDUES 138-203), HALOARCULA MARISMORTUI

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L3 , CHAIN E <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L3P)

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L4, CHAIN F <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L4E)

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L5 , CHAIN G <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L5P)

REMARK ₄oo ===> 50S RIBOSOMAL PROTEIN L6, CHAIN H

REMARK 400 1RL6 BACILLUS STEAROTHERMOPHILUS

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L7/L12 , CHAIN I, 3 <===

REMARK 400 1DD3 THERMOTOGA MARITIMA

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L9, CHAIN K <===

REMARK 400 lDIV BACILLUS STEAROTHERMOPHILUS

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN Lll, CHAIN L <===

REMARK 400 lMMS THERMOTOGA MARITIMA

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L13 , CHAIN M <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L13P)

REMARK 00 ===> 50S RIBOSOMAL PROTEIN L14, CHAIN N <===

REMARK 400 1WHI BACILLUS STEAROTHERMOPHILUS

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN Ll5 , CHAIN O <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L15P)

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L16, CHAIN P <===

REMARK 400 IFFK NO SEQUENCE ENTRY FOUND

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN Ll8, CHAIN Q <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L18P)

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN Ll9, CHAIN R <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L24E)

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L22, CHAIN S <===

REMARK 400 1BXE THERMUS THERMOPHILUS

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L23, CHAIN T <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L23P)

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L24 , CHAIN U <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L24P)

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L25, CHAIN V <===

REMARK 400 1DFU ESCHERICHIA COLI

REMARK 00 ===> 50S RIBOSOMAL PROTEIN L29, CHAIN W <===

REMARK 400 IFFK HALOARCULA MARISMORTUI (L29P)

REMARK ₄00 ===> 50S RIBOSOMAL PROTEIN L30, CHAIN X <===

REMARK 400 1BXY THERMUS THERMOPHILUS

REMARK 900

REMARK 900 RELATED ENTRIES

REMARK 900 RELATED ID: lGIX RELATED DB: PDB

REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.5 A RESOLUTION, 30S

REMARK 900 PART

REMARK 900 RELATED ID: lGIY RELATED DB: PDB

REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.5 A RESOLUTION, 50S

REMARK 900 PART

REMARK 900 RELATED ID: UGO RELATED DB: PDB

REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 5.6 A RESOLUTION, 30S

REMARK 900 PART, DIFFERENT MRNA

REMARK 900 RELATED ID: UGP RELATED DB: PDB

REMARK 900 CRYSTAL STRUCTURE OF THE RIBOSOME AT 7.0 A RESOLUTION, 30S

REMARK 900 PART, DIFFERENT MRNA

DBREF UGQ A 1544 GB 155076 M26924 646 2167

DBREF UGQ B 76 GB 176479 M10263 1 76

DBREF UGQ C 76 GB 176479 M10263 1 76

DBREF UGQ E 256 EMBL 13446664 CAC35061 1 256

DBREF UGQ F 239 SWS 13446666 RS4_THETH 1 239

DBREF 13 GQ G 209 SWS P80373 RS4_THETH 1 209

DBREF UGQ H 162 SWS P27152 RS5_THETH 1 162

DBREF UGQ I 101 SWS P23370 RS6_THETH 1 101

DBREF UGQ 3 156 SWS P17291 RS7_THETH 1 156

DBREF UGQ K 138 SWS P24319 RS8_THETH 1 138

DBREF UGQ L 128 EMBL 13446668 CAC35063 1 128

DBREF GQ M 105 SWS P80375 RS10_THETH 1 105

DBREF 13GQ N 129 GB 4519421 BAA75547 1 129

DBREF UGQ O 135 SWS P17293 RS12_THETH 1 135

DBREF UGQ P 126 GB 4519420 BAA75546 1 126

DBREF UGQ Q 61 SWS P24320 RS14_THETH 1 61

DBREF UGQ R 89 SWS P80378 RS15_THETH 1 89

DBREF UGQ S 91 GB 12056104 CAC21226 1 91

DBREF 13 GQ T 105 EMBL 673503 CAA85419 1 105

Appendix 1 — 257 of 372 IΛ

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ATOM 66 P G A 66 -68.691129.704 372.272 1.00 0.00 P

ATOM 67 P c A 67 -69.315 133.971 376.329 1.00 0.00 P

ATOM 68 P G A 68 -69.755 139.550 377.233 1.00 0.00 P

ATOM 69 P G A 69 -70.852 145.595 375.686 1.00 0.00 P

ATOM 70 P G A 73 -71.274 148.756 368.867 1.00 0.00 P

ATOM 71 P c A 74 -72.995 152.431 365.213 1.00 0.00 P

ATOM 72 P c A 75 -76.845 153.289 360.856 1.00 0.00 P

ATOM 73 P G A 76 -81.876 152.078 359.201 1.00 0.00 P

ATOM 74 P c A 77 -87.087 149.039 360.827 1.00 0.00 P

ATOM 75 P G A 78 -90.874 145.960 363.933 1.00 0.00 P

ATOM 76 P G A 79 -93.599 144.674 368.689 1.00 0.00 P

ATOM 77 P G A 80 -95.684 146.859 374.467 1.00 0.00 P

ATOM 78 P G A 81 -94.829 151.955 378.536 1.00 0.00 P

ATOM 79 P u A 82 -95.496 157.561 376.837 1.00 0.00 P

ATOM 80 P u A 84 -94.636 159.374 372.662 1.00 0.00 P

ATOM 81 P u A 85 -93.492 160.594 365.968 1.00 0.00 P

ATOM 82 P u A 86 -88.267 160.063 363.625 1.00 0.00 P

ATOM 83 P A A 87 -83.141 159.867 367.002 1.00 0.00 P

ATOM 84 P C A 88 -79.605 158.113 370.962 1.00 0.00 P

ATOM 85 P U A 89 -78.643 154.645 375.468 1.00 0.00 P

ATOM 86 P c A 90 -78.783 149.187 378.201 1.00 0.00 P

ATOM 87 P c A 91 -78.356 143.651 376.878 1.00 0.00 P

ATOM 88 P G A 92 -79.318 138.685 373.949 1.00 0.00 P

ATOM 89 P U A 93 -80.220 135.518 369.287 1.00 0.00 P

ATOM 90 P G A 95 -79.859 135.300 363.444 1.00 0.00 P

ATOM 91 P G A 96 -78.292 136.902 358.984 1.00 0.00 P

ATOM 92 P U A 97 -74.998 139.429 356.894 1.00 0.00 P

ATOM 93 P C A 99 -70.510 141.009 356.594 1.00 0.00 P

ATOM 94 P A A 101 -65.605 141.646 357.633 1.00 0.00 P

ATOM 95 P G A 102 -60.214 141.117 362.111 1.00 0.00 P

ATOM 96 P C A 103 -57.423 141.338 366.680 1.00 0.00 P

ATOM 97 P G A 104 -57.280 137.103 370.925 1.00 0.00 P

ATOM 98 P G A 105 -57.280 131.445 371.867 1.00 0.00 P

ATOM 99 P C A 106 -57.197 125.898 369.866 1.00 0.00 P

ATOM 100 P G A 107 -56.384 122.359 366.367 1.00 0.00 P

ATOM 101 P G A 108 -52.878 121.874 362.209 1.00 0.00 P

ATOM 102 P A A 109 -48.965 123.600 358.462 1.00 0.00 P

ATOM 103 P C A 110 -51.100 118.545 353.032 1.00 0.00 P

ATOM 104 P G A 111 -52.502 116.515 350.592 1.00 0.00 P

ATOM 105 P G A 112 -55.014 116.842 344.984 1.00 0.00 P

ATOM 106 P G A 113 -51.598 117.739 341.724 1.00 0.00 P

ATOM 107 P U A 114 -48.007 118.996 337.681 1.00 0.00 P

ATOM 108 P G A 115 -42.506 118.659 335.544 1.00 0.00 P

ATOM 109 P A A 116 -36.513 117.979 334.956 1.00 0.00 P

ATOM 110 P G A 117 -31.822 119.629 336.220 1.00 0.00 P

ATOM 111 P U A 118 -27.834 118.847 340.493 1.00 0.00 P

ATOM 112 P A A 119 -25.960 114.340 343.606 1.00 0.00 P

ATOM 113 P A A 120 -23.060 110.111 345.529 1.00 0.00 P

ATOM 114 P C A 121 -24.913 108.630 351.393 1.00 0.00 P

ATOM 115 P G A 122 -28.200 110.719 354.497 1.00 0.00 P

ATOM 116 P C A 123 -33.674 110.648 352.558 1.00 0.00 P

ATOM 117 P G A 124 -37.657 107.490 349.705 1.00 0.00 P

ATOM 118 P U A 125 -40.108 102.381 349.357 1.00 0.00 P

ATOM 119 P G A 126 -41.025 97.687 352.373 1.00 0.00 P

ATOM 120 P G A 127 -40.347 94.658 357.820 1.00 0.00 P

ATOM 121 P G A 128 -37.957 95.975 364.089 1.00 0.00 P

ATOM 122 P U A 129 -35.618 97.557 369.012 1.00 0.00 P

ATOM 123 P G A 129A -33.832 100.900 373.672 1.00 0.00 P

ATOM 124 P A A 130 -28.899 103.362 375.714 1.00 0.00 P

ATOM 125 P C A 131 -35.257 109.538 373.077 1.00 0.00 P

ATOM 126 P C A 132 -43.337 111.068 373.969 1.00 0.00 P

ATOM 127 P U A 133 -46.422 115.094 372.012 1.00 0.00 P

ATOM 128 P A A 134 -51.513 115.453 369.891 1.00 0.00 P

ATOM 129 P C A 135 -56.319 117.602 370.782 1.00 0.00 P

ATOM 130 P c A 136 -61.367 115.908 370.029 1.00 0.00 P

ATOM 131 P c A 137 -64.253 111.556 370.921 1.00 0.00 P

ATOM 132 P G A 138 -65.444 107.190 374.087 1.00 0.00 P

ATOM 133 P G A 139 -64.912 104.880 378.996 1.00 0.00 P

ATOM 134 P A A 140 -63.269 105.048 384.622 1.00 0.00 P

ATOM 135 P A A 141 -61.810 107.588 389.280 1.00 0.00 P

ATOM 136 P G A 142 -61.599 113.233 391.794 1.00 0.00 P

ATOM 137 P A A 143 -63.401 119.248 391.403 1.00 0.00 P

ATOM 138 P G A 144 -64.849 126.010 393.092 1.00 0.00 P

ATOM 139 P G A 145 -65.350 131.638 396.053 1.00 0.00 P

ATOM 140 P G A 146 -63.391 137.317 395.982 1.00 0.00 P

ATOM 141 P G A 147 -60.321 142.291 393.848 1.00 0.00 P

ATOM 142 P G A 148 -57.485 145.866 389.879 1.00 0.00 P

ATOM 143 P A A 149 -55.523 148.022 384.667 1.00 0.00 P

ATOM 144 P C A 150 -53.870 149.099 378.785 1.00 0.00 P

ATOM 145 P A A 151 -54.501 148.999 372.738 1.00 0.00 P

ATOM 146 P A A 152 -58.815 149.502 367.709 1.00 0.00 P

ATOM 147 P C A 153 -63.871 150.392 365.964 1.00 0.00 P

ATOM 148 P C A 154 -66.099 155.517 367.187 1.00 0.00 P

ATOM 149 P C A 155 -64.657 160.716 368.062 1.00 0.00 P

ATOM 150 P G A 156 -60.578 164.781 367.051 1.00 0.00 P

ATOM 151 P -G -A.157 . τS5.831- 166.840-364.-623. -1.00 -0.00 P

ATOM 152 P G A 158 -51.086 165.994 360.719 1.00 0.00 P

Appendix 1 — 261 of372 IΛ

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ATOM 240 245 -9.530 111.750 332.757 1.00 0.00 ATOM 241 246 -6.091110.716 338.105 1.00 0.00 ATOM 242 247 -2.206 110.892 343.130 1.00 0.00 ATOM 243 248 -5.127 114.947 347.254 1.00 0.00 ATOM 244 249 -8.916 117.979 350.132 1.00 0.00 ATOM 245 250 -10.651119.751 354.606 1.00 0.00 ATOM 246 251 -10.136 119.599 359.078 1.00 0.00 ATOM 247 252 -15.773 118.159 359.044 1.00 0.00 ATOM 248 253 -15.303 112.905 359.947 1.00 0.00 ATOM 249 254 -15.887 110.208 364.858 00 0.00 ATOM 250 255 -16.281109.631 370.927 00 0.00 ATOM 251 256 -16.263 111.050 376.493 00 0.00 ATOM 252 257 -18.717 114.829 380.158 00 0.00 ATOM 253 258 -22.445 119.393 381.054 00 0.00 ATOM 254 259 -26.973 122.858 377.799 00 0.00 ATOM 255 260 -30.853 125.311 374.063 00 0.00 ATOM 256 261 -35.099 123.217 370.770 00 0.00 ATOM 257 262 -39.038 119.549 369.744 00 0.00 ATOM 258 263 -36.358 115.938 373.027 00 0.00 ATOM 259 264 -31.378 112.938 372.633 00 0.00 ATOM 260 265 -26.235 111.509 372.154 00 0.00 ATOM 261 266 -21.806 113.863 369.117 00 0.00 ATOM 262 267 -22.232 114.257 362.217 00 0.00 ATOM 263 268 -22.312 119.764 361.722 00 0.00 ATOM 264 269 -20.116 124.579 364.169 00 0.00 ATOM 265 270 -16.351127.180 368.098 00 0.00 ATOM 266 271 -11.705 127.182 371.456 00 0.00 ATOM 267 272 -7.233 123.775 373.432 00 0.00 ATOM 268 273 -3.971118.958 373.192 00 0.00 ATOM 269 274 -1.535 114.206 370.753 00 0.00 ATOM 270 275 -3.323 109.465 365.691 00 0.00 ATOM 271 276 -8.829 106.710 362.855 00 0.00 ATOM 272 277 -12.703 105.287 359.082 00 0.00 ATOM 273 278 -12.936 103.568 353.933 1.00 0.00 ATOM 274 279 -11.285 101.005 349.058 .00 0.00 ATOM 275 280 -10.491 96.728 345.065 .00 0.00 ATOM 276 281 -15.564 100.276 345.499 .00 0.00 ATOM 277 282 -15.395 105.114 343.980 .00 0.00 ATOM 278 A 283 -14.744109.460 347.501 .00 0.00 ATOM 279 A 284 -14.171 115.915 346.159 .00 0.00 ATOM 280 285 -15.256 118.955 340.991 .00 0.00 ATOM 281 286 -18.149 118.629 335.931 1.00 0.00 ATOM 282 287 -25.855 115.733 332.654 1.00 0.00 ATOM 283 288 -30.448 112.295 335.702 1.00 0.00 ATOM 284 289 -34.715 114.921 339.560 .00 0.00 ATOM 285 290 -35.053 109.583 341.759 .00 0.00 ATOM 286 291 -35.797 103.930 342.609 .00 0.00 ATOM 287 292 -39.346 99.037 342.346 ,00 0.00 ATOM 288 293 -44.881 97.069 338.248 ,00 0.00 ATOM 289 294 -46.868 96.119 333.581 1.00 0.00 ATOM 290 295 -46.250 96.675 328.045 1.00 0.00 ATOM 291 U A 296 -43.661 94.476 323.623 1.00 0.00 ATOM 292 G A 297 -39.822 90.486 321.419 1.00 0.00 ATOM 293 298 -38.098 85.399 322.549 1.00 0.00 ATOM 294 299 -39.440 85.202 328.195 1.00 0.00 ATOM 295 300 -36.265 85.844 333.838 1.00 0.00 ATOM 296 301 -31.766 88.892 335.899 1.00 0.00 ATOM 297 302 -29.201 94.192 332.941 1.00 0.00 ATOM 298 303 -29.168 98.846 329.871 1.00 0.00 ATOM 299 304 -32.452 103.855 329.317 1.00 0.00 ATOM 300 305 -37.471107.254 332.704 00 0.00 ATOM 301 306 -42.473 107.154 335.834 00 0.00 ATOM 302 307 -47.682 110.564 333.197 00 0.00 ATOM 303 308 -51.833 110.700 337.027 00 0.00 ATOM 304 309 -53.684 108.039 341.381 00 0.00 ATOM 305 310 -51.876 106.366 347.502 00 0.00 ATOM 306 311 -47.352 107.916 351.175 1.00 0.00 ATOM 307 312 -41.994 110.900 353.091 1.00 0.00 ATOM 308 313 -37.677 115.742 351.762 1.00 0.00 ATOM 309 314 -36.476 121.780 349.722 1.00 0.00 ATOM 310 315 -38.964 125.278 346.723 1.00 0.00 ATOM 311 316 -40.811130.636 344.260 1.00 0.00 ATOM 312 317 -35.872 129.340 342.936 1.00 0.00 ATOM 313 318 -31.029 128.383 345.641 1.00 0.00 ATOM 314 319 -29.412 128.233 349.389 1.00 0.00 ATOM 315 320 -29.128 129.144 356.904 1.00 0.00 ATOM 316 321 -31.422 129.896 361.912 1.00 0.00 ATOM 317 322 -36.849 132.037 365.917 1.00 0.00 ATOM 318 323 -41.770132.676 368.422 1.00 0.00 ATOM 319 324 -46.522 130.085 369.243 00 0.00 ATOM 320 325 -48.628 124.031 368.749 00 0.00 ATOM 321 326 -44.277 122.156 367.140 00 0.00 ATOM 322 327 -41.805 121.575 363.036 00 0.00 ATOM 323 328 -39.394 123.400 358.840 00 0.00 ATOM 324 329 -39.051 126.979 355.934 00 0.00 ATOM 325 330 -44.310 126.141 353.857 1.00 0.00 ATOM 326 A 331 -47.840 128.776 350.494 1.00 0.00

Appendix 1 — 263 of372 ATOM 327 332 -50.639 133.375 351.391 1.00 0.00 ATOM 328 333 -45.756 136.939 353.550 1.00 0.00 ATOM 329 334 -42.007 140.459 355.493 1.00 0.00 ATOM 330 335 -37.124 142.989 355.191 00 0.00 ATOM 331 336 -32.215 144.282 352.445 00 0.00 ATOM 332 337 -29.043 144.003 347.743 00 0.00 ATOM 333 338 -31.723 144.161 342.477 00 0.00 ATOM 334 339 -34.170 144.376 337.382 00 0.00 ATOM 335 340 -39.391145.113 334.484 00 0.00 ATOM 336 341 -44.753 147.092 333.985 00 0.00 ATOM 337 342 -49.097 150.833 336.191 00 0.00 ATOM 338 U A 343 -50.471155.387 338.904 1.00 0.00 ATOM 339 A A 344 -48.638 160.221 341.423 1.00 0.00 ATOM 340 345 -44.580162.951345.538 1.00 0.00 ATOM 341 346 -38.261160.919 346.913 1.00 0.00 ATOM 342 347 -38.928 155.351 350.695 1.00 0.00 ATOM 343 348 -43.094 150.541 352.374 1.00 0.00 ATOM 344 349 -47.524 146.144 350.692 1.00 0.00 ATOM 345 350 -49.606 141.525 348.143 1.00 0.00 ATOM 346 351 -47.853 137.997 345.051 00 0.00 ATOM 347 352 -47.076 133.448 342.657 00 0.00 ATOM 348 353 -46.787 129.268 338.046 00 0.00 ATOM 349 354 -49.731126.940 340.906 00 0.00 ATOM 350 355 -54.812 123.692 338.170 00 0.00 ATOM 351 356 -58.713 123.450 334.342 00 0.00 ATOM 352 357 -59.192 126.998 329.239 00 0.00 ATOM 353 358 -56.808 131.364 325.827 00 0.00 ATOM 354 359 -53.287 134.809 323.077 00 0.00 ATOM 355 360 -46.921134.492 323.217 00 0.00 ATOM 356 361 -41.914 133.002 321.227 00 0.00 ATOM 357 362 -39.243 128.632 318.895 00 0.00 ATOM 358 363 -40.427 124.022 315.901 1.00 0.00 ATOM 359 364 -45.785 123.348 317.126 00 0.00 ATOM 360 U A 365 -48.738 121.978 321.209 00 0.00 ATOM 361 C A 366 -52.602 122.576 325.245 00 0.00 ATOM 362 367 -58.892 123.028 325.350 00 0.00 ATOM 363 368 -62.521 126.322 328.669 00 0.00 ATOM 364 369 -65.197 128.651 332.627 00 0.00 ATOM 365 370 -70.544 127.566 333.657 00 0.00 ATOM 366 371 -73.843 126.155 337.538 1.00 0.00 ATOM 367 372 -73.963 123.783 342.383 1.00 0.00 ATOM 368 373 -74.158 119.441 347.146 1.00 0.00 ATOM 369 374 -73.389 115.047 349.128 1.00 0.00 ATOM 370 375 -70.680 110.437 351.111 1.00 0.00 ATOM 371 376 -66.100 109.275 353.939 1.00 0.00 ATOM 372 377 -61.998 112.219 356.976 1.00 0.00 ATOM 373 378 -59.593 116.700 359.831 1.00 0.00 ATOM 374 379 -60.045 120.868 363.284 1.00 0.00 ATOM 375 380 -63.406 123.771 366.902 1.00 0.00 ATOM 376 381 -68.180 123.772 369.354 1.00 0.00 ATOM 377 382 -71.102 119.676 365.807 1.00 0.00 ATOM 378 383 -75.429 119.660 361.356 1.00 0.00 ATOM 379 384 -77.798 122.248 356.944 1.00 0.00 ATOM 380 385 -73.702 126.508 353.682 1.00 0.00 ATOM 381 386 -69.016 128.695 351.429 1.00 00 ATOM 382 387 -64.285 127.491 348.726 1.00 00 ATOM 383 388 -61.561124.191 345.663 1.00 00 ATOM 384 389 -59.430 121.311 343.562 1.00 00 ATOM 385 390 -59.297 116.707 342.546 1.00 00 ATOM 386 391 -63.866 112.439 341.802 1.00 0.00 ATOM 387 392 -68.349 110.610 338.892 1.00 0.00 ATOM 388 393 -70.096 114.173 333.294 1.00 0.00 ATOM 389 394 -69.300116.949 327.807 1.00 0.00 ATOM 390 395 -66.975 119.144 323.147 00 0.00 ATOM 391 A 396 -63.174 118.503 319.257 00 0.00 ATOM 392 A 397 -60.109 115.498 316.829 00 0.00 ATOM 393 398 -55.402 113.293 317.740 00 0.00 ATOM 394 399 -53.707 107.892 318.530 00 0.00 ATOM 395 400 -54.352 102.353 319.998 00 0.00 ATOM 396 401 -57.724 97.756 320.941 00 0.00 ATOM 397 402 -62.904 95.623 320.009 00 0.00 ATOM 398 403 -67.949 95.411 317.514 1.00 0.00 ATOM 399 404 -71.069 99.121 313.886 1.00 0.00 ATOM 400 405 -72.692 100.605 309.291 1.00 0.00 ATOM 401 406 -73.892 101.332 302.835 1.00 0.00 ATOM 402 407 -74.265 94.720 303.929 1.00 0.00 ATOM 403 408 -76.111 89.538 302.943 1.00 0.00 ATOM 404 409 -77.246 86.006 298.577 1.00 0.00 ATOM 405 410 -80.216 86.704 292.804 1.00 0.00 ATOM 406 411 -78.586 88.064 287.846 1.00 0.00 ATOM 407 412 -77.504 84.963 283.865 1.00 0.00 ATOM 408 413 -73.620 87.048 278.505 1.00 0.00 ATOM 409 ..414 -70.205 93.037 280.715 1.00 0.00 ATOM 410 A 415 -70.245 97.050 277.320 1.00 0.00 ATOM 411 A 416 -66.880 101.786 276.465 1.00 0.00 ATOM , 412 A 417. .-61..868.104.106..277.570. 1.00 0.00 ATOM 413 A 418 -56.479 102.172 279.231 1.00 0.00

Appendix 1 — 264 of 372 ATOM 414 419 -52.619 98.139 278.755 0.00 ATOM 415 420 -50.904 92.979 276.076 0.00 ATOM 416 421 -51.083 89.431 271.597 0.00 ATOM 417 422 -54.597 86.341267.440 0.00 ATOM 418 423 -61.021 88.075 265.907 0.00 ATOM 419 424 -65.154 87.020 271.234 0.00 ATOM 420 425 -64.185 85.689 277.903 0.00 ATOM 421 426 -62.747 86.562 283.277 0.00 ATOM 422 427 -62.219 89.745 288.047 0.00 ATOM 423 428 -63.770 94.165 291.786 0.00 ATOM 424 429 -67.817 88.555 290.561 0.00 ATOM 425 430 -69.276 91.308 295.552 0.00 ATOM 426 431 -72.409 97.010 294.621 0.00 ATOM 427 432 -74.773 101.759 292.450 0.00 ATOM 428 433 -79.621 101.652 289.352 0.00 ATOM 429 434 -84.902 98.796 289.766 0.00 ATOM 430 435 -88.608 96.210 292.754 0.00 ATOM 431 436 -90.480 94.753 298.600 0.00 ATOM 432 437 -88.033 94.748 305.570 0.00 ATOM 433 438 -86.183 95.452 311.930 0.00 ATOM 434 439 -83.229 100.014 314.325 0.00 ATOM 435 440 -78.644 104.660 313.585 0.00 ATOM 436 ..442 -79.817 111.213 315.316 0.00 ATOM 437 A 443 -84.993 114.132 315.760 0.00 ATOM 438 A 444 -90.362 114.844 317.864 0.00 ATOM 439 445 -94.003 114.094 322.177 0.00 ATOM 440 446 -95.068 112.302 327.779 0.00 ATOM 441 447 -91.675 109.613 332.900 0.00 ATOM 442 448 -86.504 109.069 335.669 0.00 ATOM 443 449 -83.151 106.511 339.954 0.00 ATOM 444 450 -79.520 105.661 343.612 0.00 ATOM 445 451 -75.884 110.739 346.807 0.00 ATOM 446 452 -79.953 105.879 348.624 0.00 ATOM 447 453 -80.290 106.121 354.111 0.00 ATOM 448 454 -78.278 109.129 356.227 0.00 ATOM 449 455 -78.337 114.287 362.864 0.00 ATOM 450 456 -83.892 116.883 364.031 0.00 ATOM 451 ..457 -88.425 115.958 367.315 0.00 ATOM 452 A 458 -91.050 111.895 371.366 0.00 ATOM 453 A 464 -90.779 107.963 374.768 0.00 ATOM 454 A 465 -87.855 104.735 377 .897 0.00 ATOM 455 A 466 -83.180 109.227 375.561 0.00 ATOM 456 A 467 -78.927 106.987 370.544 0.00 ATOM 457 A 468 -77.079 102.008 368.960 0.00 ATOM 458 A 474 -79.397 97.895 366.127 0.00 ATOM 459 A 475 -84.670 97.698 363.397 0.00 ATOM 460 A 476 -88.868 99.922 360.543 0.00 ATOM 461 A 477 -91.531 104.605 357.485 0.00 ATOM 462 A 478 -91.517 109.011 353.672 0.00 ATOM 463 A 479 -89.798 113.646 350.344 0.00 ATOM 464 480 -87.134 116.839 347.399 0.00 ATOM 465 481 -83.337 117.903 343.449 0.00 ATOM 466 482 -80.437 119.401 338.144 0.00 ATOM 467 483 -77.481 120.256 334.287 0.00 ATOM 468 484 -76.619 115.516 330.698 0.00 ATOM 469 485 -81.866 119.339 331.052 0.00 ATOM 470 486 -85.153 113.959 326.245 0.00 ATOM 471 487 -80.051 109.773 325.754 0.00 ATOM 472 488 -79.050 104.075 326.556 0.00 ATOM 473 489 -83.526 99.913 326.282 0.00 ATOM 474 490 -88.514 98.004 324.787 0.00 ATOM 475 491 -92.694 98.173 321.087 0.00 ATOM 476 492 -94.522 99.947 315.765 0.00 ATOM 477 493 -93.878 102.192 310.510 0.00 ATOM 478 494 -90.411 102.110 304.676 0.00 ATOM 479 495 -85.536 102.929 302.479 0.00 ATOM 480 496 -80.645 103.983 300.172 0.00 ATOM 481 497 -74.301 105.909 300.804 0.00 ATOM 482 498 -68.969 107.127 299.899 0.00 ATOM 483 500 -62.542 105.736 298.333 0.00 ATOM 484 .. 501 -57.541 108.737 299.576 0.00 ATOM 485 A 502 -51.468 107.827 300.369 0.00 ATOM 486 A 503 -46.704 104.427 299.855 0.00 ATOM 487 504 -43.853 99.679 296.976 0.00 ATOM 488 505 -42.300 97.312 291.661 0.00 ATOM 489 506 -39.457 92.386 293.423 0.00 ATOM 490 507 -37.490 89.228 297.223 0.00 ATOM 491 508 -37-.737 89.104 303.063 0.00 ATOM 492 509 -42.129 88.093 298.390 0.00 ATOM 493 510 -46.292 87.831 295.294 0.00 ATOM 494 511 -48.815 90.447 291.121 0.00 ATOM 495 512 -46.175 91.097 283.761 0.00 ATOM 496 513 -46.745 95.803 278.644 0.00 ATOM 497 514 -47.373 100.930 275.318 0.00 ATOM 498 515 -46.522 106.651 274.781 0.00 ATOM 499 516 -42.631 109.633 277.447 0.00 ATOM 500 517 -367932 1117639 ^'278.347 0.00

Appendix 1 — 265 of372 ATOM 501 P c A 518 -30.588 109.472 279.327 1.00 0.00 P

ATOM 502 P c A 519 -27.840 112.573 283.746 1.00 0.00 P

ATOM 503 P A A 520 -31.888 116.651 287.121 1.00 0.00 P

ATOM 504 P G A 521 -37.733 115.970 290.798 1.00 0.00 P

ATOM 505 P c A 522 -39.223 111.071 295.116 1.00 0.00 P

ATOM 506 P A A 523 -39.819 106.847 298.570 1.00 0.00 P

ATOM 507 P G A 524 -36.801 104.915 301.056 1.00 0.00 P

ATOM 508 P c A 525 -30.872 103.000 303.475 1.00 0.00 P

ATOM 509 P c A 526 -26.411 100.303 301.208 1.00 0.00 P

ATOM 510 P G A 527 -25.121 96.932 297.313 1.00 0.00 P

ATOM 511 P c A 528 -28.782 97.980 291.471 1.00 0.00 P

ATOM 512 P G A 529 -32.572 102.390 287.478 1.00 0.00 P

ATOM 513 P G A 530 -30.567 102.969 281.757 1.00 0.00 P

ATOM 514 P u A 531 -30.767 106.169 277.382 1.00 0.00 P

ATOM 515 P A A 532 -32.946 101.108 274.091 1.00 0.00 P

ATOM 516 P A A 533 -37.350 100.364 279.399 1.00 0.00 P

ATOM 517 P u A 534 ^• -39.826 96.590 282.416 1.00 0.00 P

ATOM 518 P A A 535 -41.007 98.430 287.487 1.00 0.00 P

ATOM 519 P c A 536 -40.591 104.173 290.769 1.00 0.00 P

ATOM 520 P G A 537 -42.787 109.053 291.295 1.00 0.00 P

ATOM 521 P G A 538 -48.336 109.929 290.398 1.00 0.00 P

ATOM 522 P A A 539 -53.892 108.107 288.910 1.00 0.00 P

ATOM 523 P G A 540 -57.640 104.213 286.744 1.00 0.00 P

ATOM 524 P G A 541 -58.782 96.809 287.694 1.00 0.00 P

ATOM 525 P G A 542 -57.319 92.601 291.616 1.00 0.00 P

ATOM 526 P C A 543 -54.806 90.406 296.768 1.00 0.00 P

ATOM 527 P G A 544 -53.253 90.796 302.157 1.00 0.00 P

ATOM 528 P C A 545 -53.799 93.415 307.166 1.00 0.00 P

ATOM 529 P G A 546 -58.416 96.956 309.097 1.00 0.00 P

ATOM 530 P A A 547 -62.489 99.930 312.879 1.00 0.00 P

ATOM 531 P G A 548 -60.039 103.622 315.941 1.00 0.00 P

ATOM 532 P C A 549 -55.864 101.568 312.530 1.00 0.00 P

ATOM 533 P G A 550 -51.440 100.776 308.382 1.00 0.00 P

ATOM 534 P U A 551 -45.475 103.418 307.374 1.00 0.00 P

ATOM 535 P U A 552 -40.622 106.744 307.622 1.00 0.00 P

ATOM 536 P A A 553 -36.661 109.235 310.782 1.00 0.00 P

ATOM 537 P C A 554 -33.921 109.411 315.595 1.00 0.00 P

ATOM 538 P c A 555 -32.743 106.293 320.591 1.00 0.00 P

ATOM 539 P c A 556 -32.201 101.598 323.658 1.00 0.00 P

ATOM 540 P G A 557 -33.728 93.785 322.621 1.00 0.00 P

ATOM 541 P G A 558 -34.163 88.491 321.408 1.00 0.00 P

ATOM 542 P A A 559 -30.668 87.674 315.948 1.00 0.00 P

ATOM 543 P U A 560 -28.925 87.271 321.707 1.00 0.00 P

ATOM 544 P U A 561 -23.980 86.052 318.214 1.00 0.00 P

ATOM 545 P C A 562 -23.793 91.075 321.785 1.00 0.00 P

ATOM 546 P A A 563 -23.446 90.211 327.367 1.00 0.00 P

ATOM 547 P C A 564 -21.625 85.319 328.812 1.00 0.00 P

ATOM 548 P U A 565 -24.163 82.557 332.104 1.00 0.00 P

ATOM 549 P G A 566 -27.284 80.180 327.160 1.00 0.00 P

ATOM 550 P G A 567 -21.582 80.033 326.313 1.00 0.00 P

ATOM 551 P G A 568 -16.484 80.312 322.411 1.00 0.00 P

ATOM 552 P C A 569 -10.182 81.459 320.227 1.00 0.00 P

ATOM 553 P G A 570 -4.705 80.915 318.077 1.00 0.00 P

ATOM 554 P U A 571 -2.687 83.379 314.499 1.00 0.00 P

ATOM 555 P A A 572 -2.823 87.011 311.861 1.00 0.00 P

ATOM 556 P A A 573 -6.253 89.339 313.027 1.00 0.00 P

ATOM 557 P A A 574 -6.020 89.990 317.287 1.00 0.00 P

ATOM 558 P G A 575 -4.038 89.436 320.590 1.00 0.00 P

ATOM 559 P G A 576 1.220 88.876 323.375 1.00 0.00 P

ATOM 560 P G A 577 6.396 87.526 326.226 1.00 0.00 P

ATOM 561 P C A 578 6.738 83.733 330.650 1.00 0.00 P

ATOM 562 P G A 579 8.659 81.579 335.914 1.00 0.00 P

ATOM 563 P U A 580 10.773 82.090 342.204 1.00 0.00 P

ATOM 564 P G A 581 6.072 84.158 345.588 1.00 0.00 P

ATOM 565 P U A 582 3.585 85.910 349.076 1.00 0.00 P

ATOM 566 P A A 583 0.397 89.597 349.809 1.00 0.00 P

ATOM 567 P G A 584 -4.881 89.987 348.494 1.00 0.00 P

ATOM 568 P G A 585 -9.542 86.975 345.896 1.00 0.00 P

ATOM 569 P C A 586 -12.012 82.028 344.023 1.00 0.00 P

ATOM 570 P G A 587 -9.856 75.583 346.261 1.00 0.00 P

ATOM 571 P G A 588 -8.095 70.272 347.602 1.00 0.00 P

ATOM 572 P C A 589 -7.610 64.570 347.973 1.00 0.00 P

ATOM 573 P C A 590 -9.976 60.726 351.648 1.00 0.00 P

ATOM 574 P u A 591 -12.940 59.653 356.328 1.00 0.00 P

ATOM 575 P G A 592 -15.997 61.246 361.114 1.00 0.00 P

ATOM 576 P G A 593 -18.693 65.200 364.613 1.00 0.00 P

ATOM 577 P G A 594 -21.057 70.119 366.299 1.00 0.00 P

ATOM 578 P G A 595 -23.115 75.266 364.794 1.00 0.00 P

ATOM 579 P C A 596 -23.622 80.369 361.113 1.00 0.00 P

ATOM 580 P G A 597 -23.836 82.495 356.669 1.00 0.00 P

ATOM 581 P U A 598 -25.965 81.585 352.679 1.00 0.00 P

ATOM 582 P C A 599 -28.896 77.731 350.303 1.00 0.00 P

ATOM 583 P C A 600 -33.730 74.645 350.451 1.00 0.00 P

ATOM 584 P C A 601 -38.986 73.343 352.446 1.00 0.00 P

ATOM 585 P A A 602 -43.781 74.455 355.292 1.00 0.00 P

ATOM 586 P U A .603 -47.352 78.210. 35.7.832. .1.00 0.00 P

ATOM 587 P G A 604 -48.459 83.794 358.793 1.00 0.00 P

Appendix 1 — 266 of 372 oo oo ~J -J ON OS Ul ui -J 4i. UJ UJ N) N>

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^•DTiOTiTiTi-OTiTj-o-rj-oτ-O'o'D-D'cjTi-cjTj-oTi-OTi'OTi'O iτ-rjTjTi-ϋTj-o'c TTiTi'D-OTiTi'O'o

ATOM 849 A 872 2.732 70.336 324.420 00 0.00 ATOM 850 A 873 -2.737 74.489 321.182 00 0.00 ATOM 851 A 874 -8.136 71.362 320.955 00 0.00 ATOM 852 A 875 -12.482 68.753 322.587 00 0.00 ATOM 853 A 876 -15.328 67.928 327.242 00 0.00 ATOM 854 877 -14.368 71.288 332.995 1.00 0.00 ATOM 855 878 -13.041 75.510 336.798 .00 0.00 ATOM 856 879 -10.837 79.920 338.750 .00 0.00 ATOM 857 880 -7.765 85.195 337.524 .00 0.00 ATOM 858 881 -5.996 89.540 334.133 .00 0.00 ATOM 859 882 -5.569 92.551 329.139 .00 0.00 ATOM 860 883 -7.483 93.107 323.845 1.00 0.00 ATOM 861 884 -10.899 94.446 320.041 1.00 .00 ATOM 862 885 -14.844 96.377 315.663 00 .00 ATOM 863 886 -10.307 97.166 311.982 00 0.00 ATOM 864 887 -7.103 100.653 309.166 00 0.00 ATOM 865 888 -5.387 104.297 310.189 00 0.00 ATOM 866 889 -5.751 108.793 314.637 00 0.00 ATOM 867 890 -1.006 103.902 313.158 00 0.00 ATOM 868 891 1.645 107.047 318.426 00 0.00 ATOM 869 892 -0.403 112.261 317.986 1.00 0.00 ATOM 870 893 -2.685 116.234 321.371 1.00 0.00 ATOM 871 894 -1.882 118.511 326.639 1.00 0.00 ATOM 872 A 895 -0.852 116.826 332.594 1.00 0.00 ATOM 873 A 896 .461 113.978 335.717 1.00 0.00 ATOM 874 897 .428 110.405 337.168 1.00 0.00 ATOM 875 898 12.867 109.075 334.529 1.00 0.00 ATOM 876 899 17.862 111.911 331.032 1.00 0.00 ATOM 877 900 15.603 115.485 327.672 1.00 0.00 ATOM 878 901 15.239 113.690 321.376 .00 0.00 ATOM 879 902 12.539 110.914 317.609 .00 0.00 ATOM 880 903 8.200 106.320 320.323 .00 0.00 ATOM 881 904 6.179 101.880 323.568 .00 00 ATOM 882 905 2.162 100.090 327.129 .00 00 ATOM 883 906 -3.452 100.943 327.820 1.00 00 ATOM 884 907 -6.116 104.025 323.487 1.00 0.00 ATOM 885 908 -11.848 106.611 321.190 1.00 0.00 ATOM 886 909 -16.604 109.761 318.784 1.00 0.00 ATOM 887 910 -19.497 113.093 314.437 1.00 0.00 ATOM 911 -18.870 112.664 308.836 1.00 0.00 ATOM 889 912 -19.241 109.457 304.029 1.00 0.00 ATOM 890 913 -19.601 104.165 302.620 1.00 0.00 ATOM 891 914 -22.449 100.113 300.576 1.00 0.00 ATOM 892 915 -17.052 95.713 303.657 1.00 0.00 ATOM 893 916 10.644 93.971 303.350 1.00 0.00 ATOM 894 917 -7 886 87.841 307.047 1.00 0.00 ATOM 895 918 -7 360 83.148 303.538 1.00 0.00 ATOM 896 919 -7.276 78.195 303.588 1.00 0.00 ATOM 897 920 -8.927 74.934 298.188 1.00 0.00 ATOM 898 U A 921 -9.751 73.619 292.855 1.00 0.00 ATOM 899 G A 922 -9.769 75.132 286.363 1.00 0.00 ATOM 900 923 -8.306 78.963 281.125 1.00 0.00 ATOM 901 924 -3.655 84.564 280.669 1.00 0.00 ATOM 902 925 228 87.377 281.864 1.00 0.00 ATOM 903 926 886 86.068 281.296 1.00 0.00 ATOM 904 927 10.420 87.601 285.454 1.00 0.00 ATOM 905 A 928 10.623 81.291 285.365 1.00 0.00 ATOM 906 A 929 13.320 75.108 285.918 1.00 0.00 ATOM 907 930 13.784 70.444 283.701 00 0.00 ATOM 908 931 12.439 66.575 279.654 00 0.00 ATOM 909 932 503 65.699 274.726 00 0.00 ATOM 910 933 381 68.096 268.243 00 0.00 ATOM 911 934 451 71.259 263.900 00 0.00 ATOM 912 935 200 77.022 263.936 00 0.00 ATOM 913 936 851 83.893 264.146 1.00 0.00 ATOM 914 937 15.434 83.492 265.778 00 0.00 ATOM 915 938 18.104 80.119 261.173 00 0.00 ATOM 916 939 21.982 79.344 257.335 00 0.00 ATOM 917 940 21.452 81.463 250.615 00 0.00 ATOM 918 941 18.935 85.056 245.942 00 0.00 ATOM 919 942 14.819 90.213 244.334 00 0.00 ATOM 920 943 10.418 94.746 245.784 1.00 0.00 ATOM 921 944 9.607 99.843 247.601 1.00 0.00 ATOM 922 945 10.768 105.396 249.822 1.00 0.00 ATOM 923 946 11.112 109.524 246.391 1.00 0.00 ATOM 924 947 9.631 111.594 241.705 1.00 0.00 ATOM 925 948 5.114 111.624 238.445 1.00 0.00 ATOM 926 949 -0-.184 108.474 235.841 .00 0.00 ATOM 927 950 -4.726 104.082 238.855 .00 0.00 ATOM 928 951 -7.905 102.238 243.867 .00 0.00 ATOM 929 952 -10.010 102.698 248.866 .00 0.00 ATOM 930 953 -10.343 105.842 254.433 .00 0.00 ATOM 931 954 -8.591 110.042 258.630 .00 0.00 ATOM 932 955 -8.566 115.551 259.147 .00 0.00 ATOM 933 956 -9.333 120.413 255.406 1.00 0.00 -ATOM . .934 957 -12.828- 122.417.250.612 -1.00 0.00 ATOM 935 958 -19.258 122.562 248.495 1.00 0.00

Appendix 1 — 270 of 372

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0 in 0 in O ιn in 0 wo 0 in 0 in

CN CN ro ro "N- ^T n in o *o r- 0- 00 00

ATOM 1197 P G A1216 -36.620 106.014 247.032 1.00 0.00 P

ATOM 1198 P C A1217 -36.665 106.194 241.040 1.00 0.00 P

ATOM 1199 P C A1218 -34.728 107.499 236.148 1.00 0.00 P

ATOM 1200 P U A1219 -31.303 110.488 232.477 1.00 0.00 P

ATOM 1201 P G A1220 -26.574 113.400 230.954 1.00 0.00 P

ATOM 1202 P G A1221 -21.379 114.791 233.567 1.00 0.00 P

ATOM 1203 P G A1222 -17.379 114.756 237.789 1.00 0.00 P

ATOM 1204 P C A1223 -15.665 112.107 242.380 1.00 0.00 P

ATOM 1205 P G A1224 -12.720 109.105 244.239 1.00 0.00 P

ATOM 1206 P A A1225 -10.123 113.198 241.943 1.00 0.00 P

ATOM 1207 P C A1226 -6.465 115.941 243.958 1.00 0.00 P

ATOM 1208 P A A1227 -2.213 119.237 245.421 1.00 0.00 P

ATOM 1209 P C A1228 2.747 119.285 248.647 1.00 0.00 P

ATOM 1210 P A A1229 5.474 115.114 252.246 1.00 0.00 P

ATOM 1211 P C A1230 5.335 109.731 253.842 1.00 0.00 P

ATOM 1212 P G A1231 3.488 102.491 254.700 1.00 0.00 P

ATOM 1213 P U A1232 2.411 96.104 251.136 1.00 0.00 P

ATOM 1214 P G A1233 2.328 93.114 246.008 1.00 0.00 P

ATOM 1215 P C A1234 4.300 93.899 239.871 1.00 0.00 P

ATOM 1216 P U A1235 7.333 95.573 235.015 1.00 0.00 P

ATOM 1217 P A A1236 11.503 97.952 232.073 1.00 0.00 P

ATOM 1218 P C A1237 17.402 100.514 232.397 1.00 0.00 P

ATOM 1219 P A A1238 20.669 97.902 234.411 1.00 0.00 P

ATOM 1220 P A A1239 24.379 94.612 232.885 1.00 0.00 P

ATOM 1221 P U A1240 21.183 90.963 230.137 1.00 0.00 P

ATOM 1222 P G A1241 16.500 88.238 230.721 1.00 0.00 P

ATOM 1223 P C A1242 13.665 91.819 227.258 1.00 0.00 P

ATOM 1224 P C A1243 11.720 92.941 221.856 1.00 0.00 P

ATOM 1225 P C A1244 10.687 91.434 216.402 1.00 0.00 P

ATOM 1226 P A A1245 9.681 87.050 212.728 1.00 0.00 P

ATOM 1227 P C A1246 8.847 81.480 211.510 1.00 0.00 P

ATOM 1228 P U A1247 7.548 76.179 213.288 1.00 0.00 P

ATOM 1229 P A A1248 9.338 72.576 219.321 1.00 0.00 P

ATOM 1230 P C A1249 6.277 70.522 223.987 1.00 0.00 P

ATOM 1231 P A A1250 1.679 70.134 228.039 1.00 0.00 P

ATOM 1232 P A A1251 -3.359 70.278 230.835 1.00 0.00 P

ATOM 1233 P A A1252 -8.946 71.103 233.169 1.00 0.00 P

ATOM 1234 P G A1253 -14.002 74.876 233.059 1.00 0.00 P

ATOM 1235 P C A1254 -16.645 78.906 228.487 1.00 0.00 P

ATOM 1236 P G A1255 -18.640 81.450 223.348 1.00 0.00 P

ATOM 1237 P A A1256 -22.111 80.975 220.005 1.00 0.00 P

ATOM 1238 P U A1257 -25.408 87.268 219.912 1.00 0.00 P

ATOM 1239 P G A1258 -22.083 89.052 218.985 1.00 0.00 P

ATOM 1240 P C A1259 -16.921 87.169 220.158 1.00 0.00 P

ATOM 1241 P C A1260 -11.673 86.034 219.514 1.00 0.00 P

ATOM 1242 P A A1261 -8.817 85.140 212.838 1.00 0.00 P

ATOM 1243 P C A1262 -4.665 82.277 210.386 1.00 0.00 P

ATOM 1244 P C A1263 -3.117 84.024 204.737 1.00 0.00 P

ATOM 1245 P C A1264 -3.066 88.489 201.300 1.00 0.00 P

ATOM 1246 P G A1265 -3.577 94.381 199.972 1.00 0.00 P

ATOM 1247 P G A1266 -2.699 99.367 201.815 1.00 0.00 P

ATOM 1248 P C A1267 -0.078 102.118 205.813 1.00 0.00 P

ATOM 1249 P A A1268 -0.174 97.352 209.279 1.00 0.00 P

ATOM 1250 P A A1269 -3.741 95.794 214.209 1.00 0.00 P

ATOM 1251 P C A1270 -8.306 95.514 217.570 1.00 0.00 P

ATOM 1252 P G A1271 -13.626 96.262 213.753 1.00 0.00 P

ATOM 1253 P G A1272 -16.845 96.035 208.722 1.00 0.00 P

ATOM 1254 P G A1273 -18.650 92.848 204.225 1.00 0.00 P

ATOM 1255 P G A1274 -18.916 87.356 202.241 1.00 0.00 P

ATOM 1256 P A A1275 -18.311 81.231 204.032 1.00 0.00 P

ATOM 1257 P G A1276 -17.909 75.953 205.777 1.00 0.00 P

ATOM 1258 P C A1277 -17.829 72.180 210.690 1.00 0.00 P

ATOM 1259 P U A1278 -21.504 70.739 214.100 1.00 0.00 P

ATOM 1260 P A A1279 -24.934 73.096 217.704 1.00 0.00 P

ATOM 1261 P A A1280 -22.699 69.384 221.095 1.00 0.00 P

ATOM 1262 P U A1281 -17.747 68.077 221.814 1.00 0.00 P

ATOM 1263 P C A1282 -16.047 65.197 215.849 1.00 0.00 P

ATOM 1264 P G A1283 -11.936 68.880 213.493 1.00 0.00 P

ATOM 1265 P C A1284 -8.317 73.204 214.568 1.00 0.00 P

ATOM 1266 P A A1285 -7.441 79.419 219.910 1.00 0.00 P

ATOM 1267 P A A1286 -2.460 81.151 216.028 1.00 0.00 P

ATOM 1268 P A A1287 2.736 81.521 219.390 1.00 0.00 P

ATOM 1269 P A A1288 3.135 81.570 224.197 1.00 0.00 P

ATOM 1270 P A A1289 6.313 82.638 229.195 1.00 0.00 P

ATOM 1271 P G A1290 11.492 84.441 228.261 1.00 0.00 P

ATOM 1272 P G A1291 14.268 79.371 228.715 1.00 0.00 P

ATOM 1273 P U A1292 17.753 75.897 225.480 1.00 0.00 P

ATOM 1274 P G A1293 21.055 76.312 221.008 1.00 0.00 P

ATOM 1275 P G A1294 23.896 79.817 217.368 1.00 0.00 P

ATOM 1276 P G A1295 25.547 85.116 215.416 1.00 0.00 P

ATOM 1277 P C A1296 26.307 90.756 215.301 1.00 0.00 P

ATOM 1278 P C A1297 25.732 96.033 219.892 1.00 0.00 P

ATOM 1279 P C A1298 30.238 96.190 225.023 1.00 0.00 P

ATOM 1280 P A A1299 30.043 99.006 230.957 1.00 0.00 P

ATOM 1281 P G A1300 27.579 104.530 230.854 1.00 0.00 P

•ATOM 1282 P U -A1301 22.-135 105.376 228.224 1.00 0.00 P

ATOM 1283 P U A1302 20.527 103.822 223.387 1.00 0.00 P

Appendix 1 — 274 of 372 ATOM 1284 P C A1303 18.832 97.955 222.150 1.00 0.00 P

ATOM 1285 P G A1304 16.703 97.119 227.434 1.00 0.00 P

ATOM 1286 P G A1305 12.405 99.069 229.391 1.00 0.00 P

ATOM 1287 P A A1306 7.083 103.926 230.267 1.00 0.00 P

ATOM 1288 P U A1307 3.502 107.823 233.812 1.00 0.00 P

ATOM 1289 P U A1308 2.130 112.908 232.089 1.00 0.00 P

ATOM 1290 P G A1309 0.871 116.296 226.864 1.00 0.00 P

ATOM 1291 P G A1310 -0.624 117.518 221.494 1.00 0.00 P

ATOM 1292 P G A1311 -2.845 115.178 216.412 1.00 0.00 P

ATOM 1293 P G A1312 -5.303 111.244 213.057 1.00 0.00 P

ATOM 1294 P U A1313 -8.549 105.553 213.281 1.00 0.00 P

ATOM 1295 P C A1314 -11.320 100.470 214.244 1.00 0.00 P

ATOM 1296 P U A1315 -16.256 99.765 218.242 1.00 0.00 P

ATOM 1297 P G A1316 -20.833 98.575 221.471 1.00 0.00 P

ATOM 1298 P C A1317 -25.851 101.604 222.755 1.00 0.00 P

ATOM 1299 P A A1318 -25.174 107.313 221.601 1.00 0.00 P

ATOM 1300 P A A1319 -20.085 109.826 220.895 1.00 0.00 P

ATOM 1301 P C A1320 -15.398 108.969 224.823 1.00 0.00 P

ATOM 1302 P C A1321 -13.746 111.092 229.841 1.00 0.00 P

ATOM 1303 P C A1322 -12.881 110.184 234.449 1.00 0.00 P

ATOM 1304 P G A1323 -8.717 107.613 231.073 1.00 0.00 P

ATOM 1305 P A A1324 -6.335 102.690 230.933 1.00 0.00 P

ATOM 1306 P C A1325 -2.669 98.968 227.801 1.00 0.00 P

ATOM 1307 P C A1326 0.351 97.886 223.089 1.00 0.00 P

ATOM 1308 P C A1327 3.659 98.705 218.595 1.00 0.00 P

ATOM 1309 P C A1328 6.697 102.181 215.629 1.00 0.00 P

ATOM 1310 P A A1329 10.227 106.740 215.871 1.00 0.00 P

ATOM 1311 P U A1330 12.174 111.296 219.312 1.00 0.00 P

ATOM 1312 P G A1331 11.290 113.474 224.315 1.00 0.00 P

ATOM 1313 P A A1332 14.073 110.123 229.405 1.00 0.00 P

ATOM 1314 P A A1333 15.155 111.358 235.506 1.00 0.00 P

ATOM 1315 P G A1334 17.442 108.979 240.431 1.00 0.00 P

ATOM 1316 P C A1335 19.480 103.976 240.398 1.00 0.00 P

ATOM 1317 P C A1336 22.490 100.627 243.998 1.00 0.00 P

ATOM 1318 P G A1337 19.943 97.282 247.146 1.00 0.00 P

ATOM 1319 P G A1338 18.772 100.224 251.617 1.00 0.00 P

ATOM 1320 P A A1339 19.559 100.886 257.004 1.00 0.00 P

ATOM 1321 P A A1340 16.120 99.169 261.712 1.00 0.00 P

ATOM 1322 P U A1341 10.722 95.687 261.637 1.00 0.00 P

ATOM 1323 P C A1342 7.116 91.611 258.791 1.00 0.00 P

ATOM 1324 P G A1343 4.648 86.914 256.123 1.00 0.00 P

ATOM 1325 P C A1344 3.718 82.036 253.683 1.00 0.00 P

ATOM 1326 P U A1345 5.863 76.417 252.964 1.00 0.00 P

ATOM 1327 P A A1346 7.199 71.013 251.940 1.00 0.00 P

ATOM 1328 P G A1347 6.767 67.324 246.694 1.00 0.00 P

ATOM 1329 P U A1348 4.669 73.102 242.824 1.00 0.00 P

ATOM 1330 P A A1349 4.890 78.209 245.336 1.00 0.00 P

ATOM 1331 P A A1350 7.776 81.801 245.891 1.00 0.00 P

ATOM 1332 P U A1351 9.895 84.894 241.793 1.00 0.00 P

ATOM 1333 P C A1352 8.952 85.938 235.876 1.00 0.00 P

ATOM 1334 P G A1353 5.752 86.233 231.640 1.00 0.00 P

ATOM 1335 P C A1354 -0.070 85.228 228.194 1.00 0.00 P

ATOM 1336 P G A1355 -5.455 83.703 227.916 1.00 0.00 P

ATOM 1337 P G A1356 -11.281 83.170 229.156 1.00 0.00 P

ATOM 1338 P A A1357 -16.244 83.661 232.148 1.00 0.00 P

ATOM 1339 P U A1358 -20.408 85.431 235.558 1.00 0.00 P

ATOM 1340 P C A1359 -22.486 90.725 236.375 1.00 0.00 P

ATOM 1341 P A A1360 -22.477 94.006 231.272 1.00 0.00 P

ATOM 1342 P G A1361 -17.805 93.874 227.426 1.00 0.00 P

ATOM 1343 P C A1362 -12.879 95.887 228.359 1.00 0.00 P

ATOM 1344 P C A1362A -9.026 96.433 233.294 1.00 0.00 P

ATOM 1345 P A A1363 -7.727 97.022 238.805 1.00 0.00 P

ATOM 1346 P U A1364 -3.319 93.299 235.112 1.00 0.00 P

ATOM 1347 P G A1365 -1.645 90.981 240.881 1.00 0.00 P

ATOM 1348 P C A1366 -4.248 88.004 244.859 1.00 0.00 P

ATOM 1349 P C A1367 -7.173 83.304 245.937 1.00 0.00 P

ATOM 1350 P G A1368 -8.050 77.957 244.314 1.00 0.00 P

ATOM 1351 P C A1369 -5.435 73.930 239.635 1.00 0.00 P

ATOM 1352 P G A1370 -2.775 71.260 236.051 1.00 0.00 P

ATOM 1353 P G A1371 3.345 70.120 233.003 1.00 0.00 P

ATOM 1354 P U A1372 8.452 70.621 231.381 1.00 0.00 P

ATOM 1355 P G A1373 12.073 73.310 233.054 1.00 0.00 P

ATOM 1356 P A A1374 14.244 73.062 238.682 1.00 0.00 P

ATOM 1357 P A A1375 18.060 74.196 243.969 1.00 0.00 P

ATOM 1358 P U A1376 20.906 75.740 248.326 1.00 0.00 P

ATOM 1359 P A A1377 20.774 74.376 254.120 1.00 0.00 P

ATOM 1360 P C A1378 18.809 71.043 258.996 1.00 0.00 P

ATOM 1361 P G A1379 21.209 69.293 264.474 1.00 0.00 P

ATOM 1362 P U A1380 17.971 71.535 269.966 1.00 0.00 P

ATOM 1363 P U A1381 16.513 75.620 273.985 1.00 0.00 P

ATOM 1364 P C A1382 17.007 81.267 275.462 1.00 0.00 P

ATOM 1365 P C A1383 12.874 85.431 273.856 1.00 0.00 P

ATOM 1366 P C A1384 9.258 87.065 270.843 1.00 0.00 P

ATOM 1367 P G A1385 3.079 86.412 270.638 1.00 0.00 P

ATOM 1368 P G A1386 -0.904 81.205 271.788 1.00 0.00 P

ATOM 1369- P G-A1387 -2.359- 74.979 -276.040 1.00 -o.-oo P

ATOM 1370 P C A1388 -2.410 70.216 279.952 1.00 0.00 P

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ATOM 2415 C2* U B 41 -15.281 120.404 263.091 1.00 0.00 c

ATOM 2416 02* U B 41 -15.831 120.138 261.815 1.00 0.00 0

ATOM 2417 ci* U B 41 -15.366 119.116 263.883 1.00 0.00 c

ATOM 2418 Nl u B 41 -15.126 119.318 265.314 l.^'OO 0.00 N

ATOM 2419 C2 u B 41 -16.229 119.594 266.061 1.00 0.00 c

ATOM 2420 02 u B 41 -17.350 119.659 265.563 1.00 0.00 0

ATOM 2421 N3 u B 41 -15.990 119.799 267.396 1.00 0.00 N

ATOM 2422 C4 u B 41 -14.772 119.755 268.035 1.00 0.00 c

ATOM 2423 04 u B 41 -14.719 119.961 269.249 1.00 0.00 0

ATOM 2424 C5 u B 41 -13.655 119.452 267.180 1.00 0.00 c

ATOM 2425 C6 u B 41 -13.873 119.243 265.880 1.00 0.00 c

ATOM 2426 P G B 42 -13.192 123.061 262.381 1.00 0.00 P

ATOM 2427 oip G B 42 -12.759 123.738 261.156 1.00 0.00 0

ATOM 2428 02P G B 42 -12.340 123.123 263.605 1.00 0.00 0

ATOM 2429 05* G B 42 -14.661 123.588 262.693 1.00 0.00 0

ATOM 2430 C5* G B 42 -15.707 123.455 261.747 1.00 0.00 c

ATOM 2431 C4* G B 42 -17.050 123.619 262.435 1.00 0.00 c

ATOM 2432 04* G B 42 -17.169 122.631 263.505 1.00 0.00 0

ATOM 2433 C3* G B 42 -17.290 124.933 263.177 1.00 0.00 c

ATOM 2434 03* G B 42 -17.728 125.979 262.311 1.00 0.00 0

ATOM 2435 C2* G B 42 -18.441 124.549 264.095 1.00 0.00 c

ATOM 2436 02* G B 42 -19.645 124.499 263.383 1.00 0.00 0

ATOM 2437 Cl* G B 42 -18.041 123.135 264.509 1.00 0.00 c

ATOM 2438 N9 G B 42 -17.366 123.126 265.806 1.00 0.00 N

ATOM 2439 C8 G B 42 -16.036 122.898 266.087 1.00 0.00 c

ATOM 2440 N7 G B 42 -15.761 122.958 267.369 1.00 0.00 N

ATOM 2441 C5 G B 42 -16.987 123.242 267.965 1.00 0.00 c

ATOM 2442 C6 G B 42 -17.337 123.398 269.327 1.00 0.00 c

ATOM 2443 06 G B 42 -16.618 123.320 270.323 1.00 0.00 0

ATOM 2444 Nl G B 42 -18.688 123.673 269.472 1.00 0.00 N

ATOM 2445 C2 G B 42 -19.594 123.778 268.443 1.00 0.00 c

ATOM 2446 N2 G B 42 -20.876 124.049 268.783 1.00 0.00 N

ATOM 2447 N3 G B 42 -19.285 123.630 267.182 1.00 0.00 N

ATOM 2448 C4 G B 42 -17.979 123.362 267.013 1.00 0.00 c

ATOM 2449 P G B 43 -17.499 127.519 262.738 1.00 0.00 P

ATOM 2450 OlP G B 43 -17.698 128.389 261.551 1.00 0.00 0

ATOM 2451 02P G B 43 -16.219 127.553 263.463 1.00 0.00 0

ATOM 2452 05* G B 43 -18.693 127.823 263.748 1.00 0.00 0

ATOM 2453 C5* G B 43 -20.038 127.564 263.370 1.00 0.00 c

ATOM 2454 C4* G B 43 -20.943 127.660 264.562 1.00 0.00 c

ATOM 2455 04* G B 43 -20.617 126.624 265.525 1.00 0.00 0

ATOM 2456 C3* G B 43 -20.768 128.945 265.334 1.00 0.00 c

ATOM 2457 03* G B 43 -21.550 129.937 264.707 1.00 0.00 0

ATOM 2458 C2* G B 43 -21.301 128.559 266.708 1.00 0.00 c

ATOM 2459 02* G B 43 -22.709 128.552 266.735 1.00 0.00 0

ATOM 2460 Cl* G B 43 -20.797 127.123 266.835 1.00 0.00 c

ATOM 2461 N9 G B 43 -19.537 126.976 267.555 1.00 0.00 N

ATOM 2462 C8 G B 43 -18.292 126.796 267.019 1.00 0.00 c

ATOM 2463 N7 G B 43 -17.355 126.656 267.922 1.00 0.00 N

ATOM 2464 C5 G B 43 -18.024 126.763 269.126 1.00 0.00 c

ATOM 2465 C6 G B 43 -17.539 126.707 270.448 1.00 0.00 c

ATOM 2466 06 G B 43 -16.367 126.516 270.841 1.00 0.00 0

ATOM 2467 Nl G B 43 -18.567 126.897 271.377 1.00 0.00 N

ATOM 2468 C2 G B 43 -19.884 127.107 271.066 1.00 0.00 c

ATOM 2469 N2 G B 43 -20.721 127.294 272.096 1.00 0.00 N

ATOM 2470 N3 G B 43 -20.351 127.143 269.834 1.00 0.00 N

ATOM 2471 C4 G B 43 -19.373 126.969 268.918 1.00 0.00 c

ATOM 2472 P A B 44 -21.103 131.470 264.797 1.00 0.00 P

ATOM 2473 OlP A B 44 -21.943 132.184 263.795 1.00 0.00 0

ATOM 2474 02P A B 44 -19.625 131.549 264.719 1.00 0.00 0

ATOM 2475 05* A B 44 -21.558 131.882 266.266 1.00 0.00 0

ATOM 2476 C5* A B 44 -22.938 132.036 266.560 1.00 0.00 c

ATOM 2477 C4* A B 44 -23.175 131.851 268.035 1.00 0.00 c

ATOM 2478 04* A B 44 -22.426 130.701 268.475 1.00 0.00 0

ATOM 2479 C3* A B 44 -22.633 132.965 268.900 1.00 0.00 c

ATOM 2480 03* A B 44 -23.558 134.040 268.972 1.00 0.00 0

ATOM 2481 C2* A B 44 -22.480 132.275 270.239 1.00 0.00 c

ATOM 2482 02* A B 44 -23.721 132.157 270.899 1.00 0.00 0

ATOM 2483 Cl* A B 44 -21.986 130.899 269.802 1.00 0.00 c

ATOM 2484 N9 A B 44 -20.537 130.760 269.802 1.00 0.00 N

ATOM 2485 C8 A B 44 -19.702 130.869 268.728 1.00 0.00 c

ATOM 2486 N7 A B 44 -18.439 130.649 269.017 1.00 0.00 N

ATOM 2487 C5 A B 44 -18.445 130.394 270.378 1.00 0.00 c

ATOM 2488 C6 A B 44 -17.418 130.086 271.301 1.00 0.00 c

ATOM 2489 N6 A B 44 -16.113 129.962 270.981 1.00 0.00 N

ATOM 2490 Nl A B 44 -17.779 129.898 272.592 1.00 0.00 N

ATOM 2491 C2 A B 44 -19.075 129.997 272.918 1.00 0.00 c

ATOM 2492 N3 A B 44 -20.115 130.269 272.148 1.00 0.00 N

ATOM 2493 C4 A B 44 -19.732 130.465 270.877 1.00 0.00 c

ATOM 2494 P G B 45 -21.868 135.763 268.378 1.00 0.00 P

ATOM 2495 OlP G B 45 -22.848 136.859 268.491 1.00 0.00 0

ATOM 2496 02P G B 45 -21.045 135.630 267.148 1.00 0.00 0

ATOM 2497 05* G B 45 -20.942 135.807 269.671 1.00 0.00 0

ATOM 2498 C5* G B 45 -21.524 135.904 270.966 1.00 0.00 c

ATOM 2499 C4* G B 45 -20.453 135.877 272.012 1.00 0.00 c

ATOM 2500 04* G B 45 -19.840 134.564 272.006 1.00 0.00 0

ATOM 25O1 C3* G B 45 -19.305 136.824 271.722 1.00 0.00 c

Appendix 1 — 288 of 372 PUPUZUZUUPZUZZU0.PPPUUPUPUPUZUZUUPZUZZUU0-PPPUUPUPUPUZUPZUPUU0-PPPUUPUPUPU2UP2UZUU0.PPPUUPU

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OOOOOOOOH H H ddNriNNNNNNNNmmmmm mmmm**'*ι** **^*^^"inwιntotnmιηιo tootoιβtoιι>ωifl NNNS N NNm»eoco»» mmmmmmm mmmmmmmmmmmmmmm mmmmmmmmmm mmmmmmmmmmmmmmmmm mm mmmmmmmmmmmmm mmmmm mmmmmmmmmm r-j sicNcN N ^ Np.ro.cNrvicN Nr.jrsir\ir^rsii rNjr\irNr^rsirM iiiiiiiiiiiiiiilliliilllillillllillliiliϊiiiiiniϊiiiiϊiiiiiiϊiiiiiiiiiiiiiiinlillllil

HETATM 2589 03* 5MC B 49 -10.450 150.041274.665 1.00 0.00 0

HETATM 2590 C2* 5MC B 49 -9.288 151.099 276.506 1.00 0.00 C

HETATM 2591 02* 5MC B 49 -10.532 151.002 277.171 1.00 0.00 0

HETATM 2592 Cl* 5MC B 49 -8.152 150.589 277.386 1.00 0.00 c

HETATM 2593 Nl 5MC B 49 -6.827 151.179 277.048 1.00 0.00 N

HETATM 2594 C2 5MC B 49 -6.601 152.557 277.329 1.00 0.00 c

HETATM 2595 02 5MC B 49 -7.502 153.232 277.897 1.00 0.00 0

HETATM 2596 N3 5MC B 49 -5.419 153.125 276.979 1.00 0.00 N

HETATM 2597 C4 5MC B 49 -4.459 152.389 276.402 1.00 0.00 c

HETATM 2598 N4 SMC B 49 -3.304 153.005 276.095 1.00 0.00 N

HETATM 2599 C5 5MC B 49 -4.639 150.998 276.119 1.00 0.00 c

HETATM 2600 C6 5MC B 49 -5.834 150.430 276.454 1.00 0.00 c

HETATM 2601 CM5 5MC B 49 -3.511 150.246 275.475 1.00 0.00 c

ATOM 2602 P u B 50 -10.601 150.917 273.318 1.00 0.00 P

ATOM 2603 OlP u B 50 -11.810 150.432 272.650 1.00 0.00 0

ATOM 2604 02P u B 50 -9.272 150.981 272.590 1.00 0.00 0

ATOM 2605 05* u B 50 -10.857 152.417 273.779 1.00 0.00 0

ATOM 2606 C5* u B 50 -11.831 152.742 274.769 1.00 0.00 c

ATOM 2607 C4* u B 50 -11.814 154.234 275.057 1.00 0.00 c

ATOM 2608 04* u B 50 -10.715 154.550 275.957 1.00 0.00 0

ATOM 2609 C3* u B 50 -11.570 155.171 273.878 1.00 0.00 c

ATOM 2610 03* u B 50 -12.765 155.462 273.181 1.00 0.00 0

ATOM 2611 C2* u B 50 -11.133 156.424 274.608 1.00 0.00 c

ATOM 2612 02* u B 50 -12.240 156.994 275.273 1.00 0.00 0

ATOM 2613 Cl* u B 50 -10.196 155.821 275.642 1.00 0.00 c

ATOM 2614 Nl u B 50 -8.841 155.645 275.119 1.00 0.00 N

ATOM 2615 C2 u B 50 -8.046 156.775 275.049 1.00 0.00 c

ATOM 2616 02 u B 50 -8.462 157.900 275.322 1.00 0.00 0

ATOM 2617 N3 u B 50 -6.748 156.555 274.660 1.00 0.00 N

ATOM 2618 C4 u B 50 -6.184 155.360 274.326 1.00 0.00 c

ATOM 2619 04 u B 50 -4.995 155.332 273.987 1.00 0.00 0

ATOM 2620 C5 u B 50 -7.089 154.231 274.375 1.00 0.00 c

ATOM 2621 C6 u B 50 -8.358 154.415 274.751 1.00 0.00 c

ATOM 2622 P G B 51 -12.712 155.766 271.603 1.00 0.00 P

ATOM 2623 OIP G B 51 -14.095 155.596 271.161 1.00 0.00 0

ATOM 2624 02P G B 51 -11.637 154.975 270.944 1.00 0.00 0

ATOM 2625 05* G B 51 -12.242 157.273 271.541 1.00 0.00 0

ATOM 2626 C5* G B 51 -12.762 158.236 272.443 1.00 0.00 c

ATOM 2627 C4* G B 51 -12.046 159.556 272.252 1.00 0.00 c

ATOM 2628 04* G B 51 -10.859 159.601 273.092 1.00 0.00 0

ATOM 2629 C3* G B 51 -11.552 159.840 270.839 1.00 0.00 c

ATOM 2630 03* G B 51 -12.559 160.465 270.043 1.00 0.00 0

ATOM 2631 C2* G B 51 -10.401 160.793 271.097 1.00 0.00 c

ATOM 2632 02* G B 51 -10.857 162.060 271.407 1.00 0.00 0

ATOM 2633 Cl* G B 51 -9.803 160.225 272.386 1.00 0.00 c

ATOM 2634 N9 G B 51 -8.779 159.240 272.064 1.00 0.00 N

ATOM 2635 C8 G B 51 -8.937 157.891 271.866 1.00 0.00 c

ATOM 2636 N7 G B 51 -7.825 157.292 271.506 1.00 0.00 N

ATOM 2637 C5 G B 51 -6.878 158.313 271.480 1.00 0.00 c

ATOM 2638 C6 G B 51 -5.511 158.279 271.153 1.00 0.00 c

ATOM 2639 06 G B 51 -4.815 157.295 270.819 1.00 0.00 0

ATOM 2640 Nl G B 51 -4.932 159.538 271.247 1.00 0.00 N

ATOM 2641 C2 G B 51 -5.589 160.681 271.611 1.00 0.00 c

ATOM 2642 N2 G B 51 -4.858 161.802 271.641 1.00 0.00 N

ATOM 2643 N3 G B 51 -6.868 160.725 271.930 1.00 0.00 N

ATOM 2644 C4 G B 51 -7.446 159.516 271.842 1.00 0.00 c

ATOM 2645 P U B 52 -12.531 160.316 268.421 1.00 0.00 P

ATOM 2646 OlP U B 52 -13.784 160.898 267.898 1.00 0.00 0

ATOM 2647 02P U B 52 -12.182 158.928 268.041 1.00 0.00 0

ATOM 2648 05* U B 52 -11.322 161.244 268.014 1.00 0.00 0

ATOM 2649 C5* U B 52 -11.378 162.628 268.279 1.00 0.00 c

ATOM 2650 C4* U B 52 -10.020 163.235 268.100 1.00 0.00 c

ATOM 2651 04* U B 52 -9.116 162.655 269.056 1.00 0.00 0

ATOM 2652 C3* U B 52 -9.345 162.894 266.788 1.00 0.00 c

ATOM 2653 03* U B 52 -9.827 163.728 265.741 1.00 0.00 0

ATOM 2654 C2* U B 52 -7.918 163.265 267.124 1.00 0.00 c

ATOM 2655 02* U B 52 -7.757 164.668 267.132 1.00 0.00 0

ATOM 2656 Cl* U B 52 -7.792 162.679 268.532 1.00 0.00 c

ATOM 2657 Nl U B 52 -7.287 161.296 268.422 1.00 0.00 N

ATOM 2658 C2 U B 52 -5.954 161.135 268.185 1.00 0.00 c

ATOM 2659 02 U B 52 -5.201 162.059 268.107 1.00 0.00 0

ATOM 2660 N3 U B 52 -5.532 159.846 268.025 1.00 0.00 N

ATOM 2661 C4 U B 52 -6.308 158.725 268.054 1.00 0.00 c

ATOM 2662 04 U B 52 -5.796 157.625 267.835 1.00 0.00 0

ATOM 2663 C5 U B 52 -7.696 158.973 268.316 1.00 0.00 c

ATOM 2664 C6 U B 52 -8.117 160.219 268.500 1.00 0.00 c

ATOM 2665 P G B 53 -9.648 163.270 264.205 1.00 0.00 P

ATOM 2666 OlP G B 53 -10.305 164.306 263.374 1.00 0.00 0

ATOM 2667 02P G B 53 -10.072 161.861 264.098 1.00 0.00 0

ATOM 2668 05* G B 53 -8.084 163.293 263.937 1.00 0.00 0

ATOM 2669 C5* G B 53 -7.327 164.481 264.084 1.00 0.00 c

ATOM 2670 C4* G B 53 -5.861 164.161 263.931 1.00 0.00 c

ATOM 2671 04* G B 53 -5.496 163.219 264.974 1.00 0.00 0

ATOM 2672 C3* G B 53 -5.429 163.421 262.661 1.00 0.00 c

ATOM 2673 03* G B 53 .^■75.237. 164.320 261.563. .1.00 .0..00 . JO

ATOM 2674 C2* G B 53 -4.094 162.817 ^"263.094 1.00 0.00 c

ATOM 2675 02* G B 53 -3.002 163.704 263.047 1.00 0.00 0

Appendix 1 — 290 of 372

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ATOM 3025 C6 U B 69 1.050 148.911 288.346 1.00 0.00 c

ATOM 3026 P c B 70 3.389 145.586 292.349 1.00 0.00 P

ATOM 3027 OlP c B 70 3.400 144.382 293.251 1.00 0.00 0

ATOM 3028 02P c B 70 2.761 146.850 292.826 1.00 0.00 0

ATOM 3029 05* c B 70 4.858 145.934 291.849 1.00 0.00 0

ATOM 3030 C5* c B 70 5.736 144.891 291.436 1.00 0.00 c

ATOM 3031 C4* c B 70 6.950 145.468 290.746 1.00 0.00 c

ATOM 3032 04* c B 70 6.566 146.179 289.534 1.00 0.00 0

ATOM 3033 C3* c B 70 7.746 146.504 291.510 1.00 0.00 c

ATOM 3034 03* c B 70 8.554 145.866 292.486 1.00 0.00 0

ATOM 3035 C2* c B 70 8.575 147.092 290.373 1.00 0.00 c

ATOM 3036 02* c B 70 9.612 146.228 289.920 1.00 0.00 0

ATOM 3037 Cl* c B 70 7.507 147.204 289.287 1.00 0.00 c

ATOM 3038 Nl c B 70 6.799 148.489 289.338 1.00 0.00 N

ATOM 3039 C2 c B 70 7.390 149.573 288.719 1.00 0.00 c

ATOM 3040 02 c B 70 8.475 149.397 288.149 1.00 0.00 0

ATOM 3041 N3 c B 70 6.780 150.783 288.751 1.00 0.00 N

ATOM 3042 C4 c B 70 5.604 150.918 289.378 1.00 0.00 c

ATOM 3043 N4 c B 70 5.025 152.140 289.382 1.00 0.00 N

ATOM 3044 C5 c B 70 4.966 149.810 290.023 1.00 0.00 C

ATOM 3045 C6 c B 70 5.594 148.621 289.977 1.00 0.00 C

ATOM 3046 P G B 71 9.048 146.679 293.792 1.00 0.00 P

ATOM 3047 OIP G B 71 9.709 145.655 294.644 1.00 0.00 0

ATOM 3048 02P G B 71 7.923 147.465 294.344 1.00 0.00 0

ATOM 3049 05* G B 71 10.103 147.750 293.230 1.00 0.00 0

ATOM 3050 C5* G B 71 11.438 147.370 292.897 1.00 0.00 c

ATOM 3051 C4* G B 71 12.160 148.492 292.168 1.00 0.00 c

ATOM 3052 04* G B 71 11.435 148.868 290.963 1.00 0.00 0

ATOM 3053 C3* G B 71 12.368 149.820 292.888 1.00 0.00 c

ATOM 3054 03* G B 71 13.492 149.812 293.768 1.00 0.00 0

ATOM 3055 C2* G B 71 12.665 150.733 291.713 1.00 0.00 c

ATOM 3056 02* G B 71 13.948 150.515 291.181 1.00 0.00 0

ATOM 3057 Cl* G B 71 11.610 150.260 290.716 1.00 0.00 c

ATOM 3058 N9 G B 71 10.348 150.950 290.973 1.00 0.00 N

ATOM 3059 C8 G B 71 9.269 150.482 291.682 1.00 0.00 c

ATOM 3060 N7 G B 71 8.294 151.349 291.759 1.00 0.00 N

ATOM 3061 C5 G B 71 8.755 152.449 291.047 1.00 0.00 C

ATOM 3062 C6 G B 71 8.135 153.700 290.777 1.00 0.00 c

ATOM 3063 06 G B 71 7.009 154.110 291.130 1.00 0.00 0

ATOM 3064 Nl G B 71 8.965 154.523 290.023 1.00 0.00 N

ATOM 3065 C2 G B 71 10.224 154.190 289.593 1.00 0.00 C

ATOM 3066 N2 G B 71 10.874 155.122 288.880 1.00 0.00 N

ATOM 3067 N3 G B 71 10.807 153.038 289.841 1.00 0.00 N

ATOM 3068 C4 G B 71 10.023 152.220 290.563 1.00 0.00 C

ATOM 3069 P C B 72 13.664 151.000 294.840 1.00 0.00 P

ATOM 3070 OlP C B 72 15.032 150.931 295.402 1.00 0.00 0

ATOM 3071 02P C B 72 12.493 150.972 295.756 1.00 0.00 0

ATOM 3072 05* C B 72 13.599 152.326 293.973 1.00 0.00 0

ATOM 3073 C5* C B 72 14.786 152.899 293.465 1.00 0.00 c

ATOM 3074 C4* C B 72 14.545 154.334 293.106 1.00 0.00 c

ATOM 3075 04* C B 72 13.389 154.390 292.236 1.00 0.00 0

ATOM 3076 C3* C B 72 14.131 155.235 294.253 1.00 0.00 c

ATOM 3077 03* c B 72 15.246 155.663 295.017 1.00 0.00 0

ATOM 3078 C2* c B 72 13.486 156.387 293.500 1.00 0.00 c

ATOM 3079 02* c B 72 14.394 157.269 292.867 1.00 0.00 0

ATOM 3080 Cl* c B 72 12.715 155.619 292.433 1.00 0.00 c

ATOM 3081 Nl c B 72 11.350 155.336 292.870 1.00 0.00 N

ATOM 3082 C2 c B 72 10.400 156.335 292.719 1.00 0.00 c

ATOM 3083 02 c B 72 10.763 157.430 292.241 1.00 0.00 0

ATOM 3084 N3 c B 72 9.121 156.100 293.092 1.00 0.00 N

ATOM 3085 C4 c B 72 8.791 154.912 293.608 1.00 0.00 c

ATOM 3086 N4 c B 72 7.518 154.712 293.956 1.00 0.00 N

ATOM 3087 C5 c B 72 9.754 153.872 293.786 1.00 0.00 C

ATOM 3088 C6 c B 72 11.008 154.126 293.406 1.00 0.00 c

ATOM 3089 P A B 73 15.031 156.153 296.533 1.00 0.00 P

ATOM 3090 OlP A B 73 16.362 156.622 296.994 1.00 0.00 0

ATOM 3091 02P A B 73 14.342 155.074 297.286 1.00 0.00 0

ATOM 3092 05* A B 73 14.080 157.424 296.405 1.00 0.00 0

ATOM 3093 C5* A B 73 14.592 158.639 295.877 1.00 0.00 c

ATOM 3094 C4* A B 73 13.509 159.678 295.791 1.00 0.00 c

ATOM 3095 04* A B 73 12.470 159.211 294.894 1.00 0.00 0

ATOM 3096 C3* A B 73 12.754 159.952 297.077 1.00 0.00 c

ATOM 3097 03* A B 73 13.468 160.845 297.916 1.00 0.00 0

ATOM 3098 C2* A B 73 11.488 160.600 296.543 1.00 0.00 c

ATOM 3099 02* A B 73 11.699 161.945 296.174 1.00 0.00 0

ATOM 3100 Cl* A B 73 11.215 159.724 295.316 1.00 0.00 c

ATOM 3101 N9 A B 73 10.354 158.586 295.644 1.00 0.00 N

ATOM 3102 C8 A B 73 10.733 157.291 295.873 1.00 0.00 c

ATOM 3103 N7 A B 73 9.736 156.496 296.178 1.00 0.00 N

ATOM 3104 C5 A B 73 8.624 157.325 296.138 1.00 0.00 C

ATOM 3105 C6 A B 73 7.257 157.085 296.367 1.00 0.00 C

ATOM 3106 N6 A B 73 6.767 155.892 296.705 1.00 0.00 N

ATOM 3107 Nl A B 73 6.404 158.127 296.235 1.00 0.00 N

ATOM 3108 C2 A B 73 6.905 159.325 295.899 1.00 0.00 C ATOM _ 3109 N3 A B 73 3.169- .159.675 295.662 1.00 0,00 N

ATOM 3110 C4 A B 73 8.989 158.614 295.801 1.00 0.00 C

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CN CO CO o in o in O in o i t- in in MO MO ι-~ r- 00 00

ATOM 3459 C3* A C 14 30.762 129.783 272.252 1.00 0.00 c

ATOM 3460 03* A C 14 32.072 130.003 272.732 1.00 0.00 0

ATOM 3461 C2* A C 14 30.673 128.602 271.309 1.00 0.00 c

ATOM 3462 02* A C 14 31.431 127.487 271.740 1.00 0.00 0

ATOM 3463 Cl* A C 14 29.186 128.286 271.399 1.00 0.00 c

ATOM 3464 N9 A C 14 28.373 129.079 270.483 1.00 0.00 N

ATOM 3465 C8 A c 14 27.395 130.012 270.768 1.00 0.00 c

ATOM 3466 N7 A c 14 26.786 130.476 269.692 1.00 0.00 N

ATOM 3467 C5 A c 14 27.415 129.822 268.643 1.00 0.00 c

ATOM 3468 C6 A c 14 27.256 129.898 267.259 1.00 0.00 c

ATOM 3469 N6 A c 14 26.336 130.670 266.642 1.00 0.00 N

ATOM 3470 Nl A c 14 28.078 129.148 266.500 1.00 0.00 N

ATOM 3471 C2 A c 14 28.991 128.384 267.102 1.00 0.00 c

ATOM 3472 N3 A c 14 29.246 128.243 268.377 1.00 0.00 N

ATOM 3473 C4 A c 14 28.412 128.988 269.110 1.00 0.00 c

ATOM 3474 P G c 15 32.718 131.456 272.608 1.00 0.00 P

ATOM 3475 OIP G c 15 34.067 131.415 273.219 1.00 0.00 0

ATOM 3476 02P G c 15 31.770 132.490 273.021 1.00 0.00 0

ATOM 3477 05* G c 15 32.860 131.692 271.039 1.00 0.00 0

ATOM 3478 C5* G c 15 33.460 130.735 270.206 1.00 0.00 c

ATOM 3479 C4* G c 15 33.037 130.971 268.766 1.00 0.00 c

ATOM 3480 04* G c 15 31.664 130.531 268.581 1.00 0.00 0

ATOM 3481 C3* G c 15 32.989 132.417 268.308 1.00 0.00 c

ATOM 3482 03* G c 15 34.279 132.906 267.970 1.00 0.00 0

ATOM 3483 C2* G c 15 32.102 132.306 267.071 1.00 0.00 c

ATOM 3484 02* G c 15 32.712 131.703 265.967 1.00 0.00 0

ATOM 3485 Cl* G c 15 31.035 131.343 267.584 1.00 0.00 c

ATOM 3486 N9 G c 15 30.009 132.184 268.185 1.00 0.00 N

ATOM 3487 C8 G c 15 29.814 132.490 269.515 1.00 0.00 c

ATOM 3488 N7 G c 15 28.822 133.343 269.701 1.00 0.00 N

ATOM 3489 C5 G c 15 28.332 133.596 268.430 1.00 0.00 c

ATOM 3490 C6 G c 15 27.269 134.468 267.982 1.00 0.00 c

ATOM 3491 06 G c 15 26.509 135.181 268.655 1.00 0.00 0

ATOM 3492 Nl G c 15 27.137 134.445 266.602 1.00 0.00 N

ATOM 3493 C2 G c 15 27.907 133.707 265.744 1.00 0.00 c

ATOM 3494 N2 G c 15 27.609 133.851 264.454 1.00 0.00 N

ATOM 3495 N3 G c 15 28.901 132.895 266.129 1.00 0.00 N

ATOM 3496 C4 G c 15 29.049 132.886 267.478 1.00 0.00 c

HETATM 3497 P H2U c 16 34.690 134.419 268.343 1.00 0.00 P

HETATM 3498 OlP H2U c 16 33.572 135.274 267.861 1.00 0.00 0

HETATM 3499 02P H2U c 16 35.119 134.526 269.763 1.00 0.00 0

HETATM 3500 05* H2U c 16 35.928 134.694 267.363 1.00 0.00 0

HETATM 3501 C5* H2U c 16 35.729 134.625 265.940 1.00 0.00 c

HETATM 3502 C4* H2U c 16 37.017 134.275 265.221 1.00 0.00 c

HETATM 3503 04* H2U c 16 37.984 135.320 265.469 1.00 0.00 0

HETATM 3504 C3* H2U c 16 37.724 133.029 265.721 1.00 0.00 c

HETATM 3505 03* H2U c 16 38.536 132.428 264.679 1.00 0.00 0

HETATM 3506 Cl* H2U c 16 38.742 134.993 266.620 1.00 0.00 c

HETATM 3507 C2* H2U c 16 38.394 133.544 266.995 1.00 0.00 c

HETATM 3508 02* H2U c 16 39.496 132.795 267.458 1.00 0.00 0

HETATM 3509 Nl H2U c 16 38.413 135.982 267.658 1.00 0.00 N

HETATM 3510 C2 H2U c 16 38.284 137.302 267.246 1.00 0.00 c

HETATM 3511 02 H2U c 16 38.265 137.621 266.069 1.00 0.00 0

HETATM 3512 N3 H2U c 16 38.181 138.239 268.245 1.00 0.00 N

HETATM 3513 C4 H2U c 16 38.237 138.040 269.610 1.00 0.00 c

HETATM 3514 04 H2U c 16 38.108 139.007 270.364 1.00 0.00 0

HETATM 3515 C5 H2U c 16 38.642 136.651 270.028 1.00 0.00 c

HETATM 3516 C6 H2U c 16 38.213 135.579 269.063 1.00 0.00 c

HETATM 3517 P H2U c 17 40.096 132.827 264.483 1.00 0.00 P

HETATM 3518 OlP H2U c 17 40.706 133.392 265.705 1.00 0.00 0

HETATM 3519 02P H2U c 17 40.760 131.683 263.805 1.00 0.00 0

HETATM 3520 05* H2U c 17 40.064 134.026 263.444 1.00 0.00 0

HETATM 3521 C5* H2U c 17 40.869 135.186 263.656 1.00 0.00 c

HETATM 3522 C4* H2U c 17 40.895 136.035 262.404 1.00 0.00 c

HETATM 3523 04* H2U c 17 41.645 135.327 261.374 1.00 0.00 0

HETATM 3524 C3* H2U c 17 39.519 136.335 261.802 1.00 0.00 c

HETATM 3525 03* H2U c 17 39.494 137.706 261.420 1.00 0.00 0

HETATM 3526 Cl* H2U c 17 40.895 135.301 260.187 1.00 0.00 c

HETATM 3527 C2* H2U c 17 39.435 135.358 260.622 1.00 0.00 c

HETATM 3528 02* H2U c 17 38.636 135.740 259.506 1.00 0.00 0

HETATM 3529 Nl H2U c 17 41.264 134.104 259.423 1.00 0.00 N

HETATM 3530 C2 H2U c 17 42.094 134.316 258.340 1.00 0.00 c

HETATM 3531 02 H2U c 17 42.302 135.428 257.893 1.00 0.00 0

HETATM 3532 N3 H2U c 17 42.678 133.198 257.804 1.00 0.00 N

HETATM 3533 C4 H2U c 17 42.554 131.900 258.228 1.00 0.00 c

HETATM 3534 04 H2U c 17 43.088 130.997 257.571 1.00 0.00 0

HETATM 3535 C5 H2U c 17 41.883 131.744 259.585 1.00 0.00 c

HETATM 3536 C6 H2U c 17 40.812 132.757 259.811 1.00 0.00 c

ATOM 3537 P G c 18 38.778 138.767 262.372 1.00 0.00 P

ATOM 3538 OlP G c 18 39.137 140.153 262.049 1.00 0.00 0

ATOM 3539 02P G c 18 38.976 138.263 263.743 1.00 0.00 0

ATOM 3540 05* G c 18 37.254 138.539 262.011 1.00 0.00 0

ATOM 3541 C5* G c 18 36.562 139.508 261.330 1.00 0.00 c

ATOM 3542 C4* G c 18 35.705 138.892 260.256 1.00 0.00 c

ATOM 3543 04* G c 18 35.135 140.093 259.707 1.00 0.00 0

ATOM 3544 C3* G c 18 36.471 138.250 259.084 1.00 .0.00 . c

ATOM 3545 03* G c 18 35.615 137.628 258.109 1.00 0.00 0

Appendix 1 — 300 of 372 ATOM 3546 C2* G C 18 36.999 139.489 258.397 1.00 0.00 c

ATOM 3547 02* G C 18 37.301 139.256 257.028 1.00 0.00 0

ATOM 3548 Cl* G C 18 35.749 140.364 258.470 1.00 0.00 c

ATOM 3549 N9 G C 18 36.052 141.783 258.392 1.00 0.00 N

ATOM 3550 C8 G C 18 37.190 142.426 258.814 1.00 0.00 c

ATOM 3551 N7 G C 18 37.207 143.690 258.477 1.00 0.00 N

ATOM 3552 C5 G C 18 35.998 143.878 257.834 1.00 0.00 c

ATOM 3553 C6 G C 18 35.480 145.004 257.215 1.00 0.00 c

ATOM 3554 06 G C 18 36.000 146.103 257.108 1.00 0.00 0

ATOM 3555 Nl G C 18 34.219 144.761 256.660 1.00 0.00 N

ATOM 3556 C2 G C 18 33.568 143.574 256.696 1.00 0.00 c

ATOM 3557 N2 G C 18 32.357 143.538 256.119 1.00 0.00 N

ATOM 3558 N3 G C 18 34.065 142.485 257.264 1.00 0.00 N

ATOM 3559 C4 G C 18 35.267 142.713 257.803 1.00 0.00 c

ATOM 3560 P G C 19 35.278 136.048 258.183 1.00 0.00 P

ATOM 3561 OlP G C 19 34.469 135.741 259.401 1.00 0.00 0

ATOM 3562 02P G C 19 36.492 135.228 257.907 1.00 0.00 0

ATOM 3563 05* G c 19 34.338 135.860 256.923 1.00 0.00 0

ATOM 3564 C5* G c 19 32.972 136.295 256.988 1.00 0.00 c

ATOM 3565 C4* G c 19 32.300 136.095 255.665 1.00 0.00 c

ATOM 3566 04* G c 19 33.091 136.835 254.685 1.00 0.00 0

ATOM 3567 C3* G c 19 32.276 134.647 255.171 1.00 0.00 c

ATOM 3568 03* G c 19 31.218 134.453 254.231 1.00 0.00 0

ATOM 3569 C2* G c 19 33.619 134.573 254.420 1.00 0.00 c

ATOM 3570 02* G c 19 33.638 133.557 253.450 1.00 0.00 0

ATOM 3571 ci* G c 19 33.662 135.939 253.737 1.00 0.00 c

ATOM 3572 N9 G c 19 34.969 136.504 253.444 1.00 0.00 N

ATOM 3573 C8 G c 19 36.163 136.230 254.069 1.00 0.00 c

ATOM 3574 N7 G c 19 37.116 137.067 253.733 1.00 0.00 N

ATOM 3575 C5 G c 19 36.525 137.912 252.792 1.00 0.00 c

ATOM 3576 C6 G c 19 37.055 139.029 252.068 1.00 0.00 c

ATOM 3577 06 G c 19 38.172 139.498 252.096 1.00 0.00 0

ATOM 3578 Nl G c 19 36.109 139.607 251.242 1.00 0.00 N

ATOM 3579 C2 G c 19 34.818 139.192 251.101 1.00 0.00 c

ATOM 3580 N2 G c 19 34.070 139.913 250.215 1.00 0.00 N

ATOM 3581 N3 G c 19 34.297 138.158 251.759 1.00 0.00 N

ATOM 3582 C4 G c 19 35.209 137.564 252.582 1.00 0.00 c

ATOM 3583 P G c 20 29.713 134.020 254.720 1.00 0.00 P

ATOM 3584 OIP G c 20 28.781 134.348 253.618 1.00 0.00 0

ATOM 3585 02P G c 20 29.489 134.627 256.033 1.00 0.00 0

ATOM 3586 05* G c 20 29.779 132.440 254.891 1.00 0.00 0

ATOM 3587 C5* G c 20 29.924 131.551 253.797 1.00 0.00 c

ATOM 3588 C4* G c 20 29.454 130.161 254.191 1.00 0.00 c

ATOM 3589 04* G c 20 30.504 129.453 254.925 1.00 0.00 0

ATOM 3590 C3* G c 20 28.236 130.148 255.111 1.00 0.00 c

ATOM 3591 03* G c 20 27.038 130.057 254.340 1.00 0.00 0

ATOM 3592 C2* G c 20 28.440 128.899 255.945 1.00 0.00 c

ATOM 3593 02* G c 20 28.042 127.707 255.332 1.00 0.00 0

ATOM 3594 Cl* G c 20 29.957 128.852 256.077 1.00 0.00 c

ATOM 3595 N9 G c 20 30.411 129.590 257.248 1.00 0.00 N

ATOM 3596 C8 G c 20 31.233 130.682 257.272 1.00 0.00 c

ATOM 3597 N7 G c 20 31.435 131.133 258.486 1.00 0.00 N

ATOM 3598 C5 G c 20 30.714 130.271 259.294 1.00 0.00 c

ATOM 3599 C6 G c 20 30.540 130.271 260.693 1.00 0.00 c

ATOM 3600 06 G c 20 31.035 131.029 261.504 1.00 0.00 0

ATOM 3601 Nl G c 20 29.681 129.256 261.111 1.00 0.00 N

ATOM 3602 C2 G c 20 29.078 128.342 260.277 1.00 0.00 c

ATOM 3603 N2 G c 20 28.257 127.422 260.868 1.00 0.00 N

ATOM 3604 N3 G c 20 29.259 128.324 258.964 1.00 0.00 N

ATOM 3605 C4 G c 20 30.077 129.316 258.549 1.00 0.00 c

ATOM 3606 P A c 21 25.895 131.139 254.589 1.00 0.00 P

ATOM 3607 OlP A c 21 24.761 130.791 253.725 1.00 0.00 0

ATOM 3608 02P A c 21 26.556 132.474 254.445 1.00 0.00 0

ATOM 3609 05* A c 21 25.491 130.704 256.058 1.00 0.00 0

ATOM 3610 C5* A c 21 25.183 131.605 257.044 1.00 0.00 c

ATOM 3611 C4* A c 21 25.475 130.993 258.380 1.00 0.00 c

ATOM 3612 04* A c 21 25.341 132.074 259.272 1.00 0.00 0

ATOM 3613 C3* A c 21 24.657 129.844 259.000 1.00 0.00 c

ATOM 3614 03* A c 21 25.195 128.556 258.606 1.00 0.00 0

ATOM 3615 C2* A c 21 24.943 130.065 260.480 1.00 0.00 c

ATOM 3616 02* A c 21 26.206 129.528 260.840 1.00 0.00 0

ATOM 3617 Cl* A c 21 25.068 131.593 260.560 1.00 0.00 c

ATOM 3618 N9 A c 21 23.893 132.322 260.983 1.00 0.00 N

ATOM 3619 C8 A c 21 22.946 132.847 260.161 1.00 0.00 c

ATOM 3620 N7 A c 21 22.048 133.558 260.788 1.00 0.00 N

ATOM 3621 C5 A c 21 22.421 133.466 262.112 1.00 0.00 c

ATOM 3622 C6 A c 21 21.856 133.972 263.270 1.00 0.00 c

ATOM 3623 N6 A c 21 20.760 134.737 263.269 1.00 0.00 N

ATOM 3624 Nl A c 21 22.441 133.674 264.436 1.00 0.00 N

ATOM 3625 C2 A c 21 23.540 132.915 264.418 1.00 0.00 c

ATOM 3626 N3 A c 21 24.172 132.381 263.382 1.00 0.00 N

ATOM 3627 C4 A c 21 23.547 132.695 262.249 1.00 0.00 c

ATOM 3628 P G c 22 24.544 127.150 259.131 1.00 0.00 P

ATOM 3629 OlP G c 22 25.062 126.051 258.319 1.00 0.00 0

ATOM 3630 02P G c 22 23.086 127.260 259.349 1.00 0.00 0

ATOM 3631. .05* -G c .22 „ 25.160.126.967.260.568 .1.00 0.00 0

ATOM 3632 C5* G c 22 24.498 126.202 261.551 1.00 0.00 c

Appendix 1 — 301 of 372 m σs

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ATOM 3807 C5* G C 30 5.500 109.715 258.835 1.00 0.00

ATOM 3808 C4* G C 30 6.712 108.871 258.520 1.00 0.00

ATOM 3809 04* G C 30 7.917 109.528 258.996 1.00 0.00

ATOM 3810 C3* G C 30 6.744 107.529 259.220 1.00 0.00

ATOM 3811 03* G C 30 5.949 106.587 258.515 1.00 0.00

ATOM 3812 C2* G C 30 8.232 107.195 259.198 1.00 0.00

ATOM 3813 02* G C 30 8.747 106.758 257.954 1.00 0.00

ATOM 3814 Cl* G C 30 8.826 108.560 259.508 1.00 0.00

ATOM 3815 N9 G C 30 8.920 108.739 260.946 1.00 0.00

ATOM 3816 C8 G C 30 7.995 109.335 261.760 1.00 0.00

ATOM 3817 N7 G C 30 8.357 109.356 263.014 1.00 0.00

ATOM 3818 C5 G C 30 9.599 108.735 263.028 1.00 0.00

ATOM 3819 C6 G c 30 10.499 108.492 264.108 1.00 0.00

ATOM 3820 06 G c 30 10.361 108.781 265.306 1.00 0.00

ATOM 3821 Nl G c 30 11.658 107.847 263.677 1.00 0.00

ATOM 3822 C2 G c 30 11.922 107.488 262.374 1.00 0.00

ATOM 3823 N2 G c 30 13.097 106.863 262.160 1.00 0.00

ATOM 3824 N3 G c 30 11.097 107.720 261.358 1.00 0.00

ATOM 3825 C4 G c 30 9.960 108.342 261.759 1.00 0.00

ATOM 3826 P A c 31 5.558 105.196 259.215 1.00 0.00

ATOM 3827 OlP A c 31 4.932 104.357 258.165 1.00 0.00

ATOM 3828 02P A c 31 4.806 105.486 260.467 1.00 0.00

ATOM 3829 05* A c 31 6.955 104.547 259.600 1.00 0.00

ATOM 3830 C5* A c 31 7.806 104.029 258.590 1.00 0.00

ATOM 3831 C4* A c 31 9.000 103.370 259.217 1.00 0.00

ATOM 3832 04* A c 31 9.820 104.390 259.845 1.00 0.00

ATOM 3833 C3* A c 31 8.677 102.388 260.338 1.00 0.00

ATOM 3834 03* A c 31 8.438 101.078 259.815 1.00 0.00

ATOM 3835 C2* A c 31 9.970 102.416 261.141 1.00 0.00

ATOM 3836 02* A c 31 10.988 101.630 260.551 1.00 0.00

ATOM 3837 Cl* A c 31 10.329 103.903 261.074 1.00 0.00

ATOM 3838 N9 A c 31 9.684 104.632 262.156 1.00 0.00

ATOM 3839 C8 A c 31 8.478 105.288 262.155 1.00 0.00

ATOM 3840 N7 A c 31 8.159 105.806 263.313 1.00 0.00

ATOM 3841 C5 A c 31 9.231 105.482 264.128 1.00 0.00

ATOM 3842 C6 A c 31 9.508 105.759 265.474 1.00 0.00

ATOM 3843 N6 A c 31 8.680 106.449 266.270 1.00 0.00

ATOM 3844 Nl A c 31 10.678 105.304 265.983 1.00 0.00

ATOM 3845 C2 A c 31 11.504 104.620 265.176 1.00 0.00

ATOM 3846 N3 A c 31 11.353 104.296 263.890 1.00 0.00

ATOM 3847 C4 A c 31 10.181 104.764 263.425 1.00 0.00

HETATM 3848 Nl OMC c 32 8.170 101.739 265.293 1.00 0.00

HETATM 3849 C2 OMC c 32 8.074 102.643 266.331 1.00 0.00

HETATM 3850 N3 OMC c 32 7.173 103.650 266.253 1.00 0.00

HETATM 3851 C4 OMC c 32 6.398 103.766 265.171 1.00 0.00

HETATM 3852 C5 OMC c 32 6.497 102.860 264.077 1.00 0.00

HETATM 3853 C6 OMC c 32 7.391 101.871 264.179 1.00 0.00

HETATM 3854 02 OMC c 32 8.822 102.498 267.308 1.00 0.00

HETATM 3855 N4 OMC c 32 5.506 104.765 265.131 1.00 0.00

HETATM 3856 Cl* OMC c 32 9.108 100.632 265.426 1.00 0.00

HETATM 3857 C2* OMC c 32 8.399 99.365 265.890 1.00 0.00

HETATM 3858 02* OMC c 32 9.339 98.564 266.640 1.00 0.00

HETATM 3859 CM2 OMC c 32 9.644 98.922 268.010 1.00 0.00

HETATM 3860 C3* OMC c 32 8.007 98.746 264.558 1.00 0.00

HETATM 3861 C4* OMC c 32 9.227 99.043 263.708 1.00 0.00

HETATM 3862 04* OMC c 32 9.658 100.355 264.153 1.00 0.00

HETATM 3863 03* OMC c 32 7.794 97.345 264.665 1.00 0.00

HETATM 3864 C5* OMC c 32 8.959 99.099 262.231 1.00 0.00

HETATM 3865 05* OMC c 32 7.826 99.917 261.974 1.00 0.00

HETATM 3866 P OMC c 32 7.314 100.136 260.482 1.00 0.00

HETATM 3867 OlP OMC c 32 6.041 100.904 260.513 1.00 0.00

HETATM 3868 02P OMC c 32 7.379 98.827 259.773 1.00 0.00

ATOM 3869 P U c 33 6.372 96.799 265.183 1.00 0.00

ATOM 3870 OIP U c 33 6.555 95.374 265.550 1.00 0.00

ATOM 3871 02P U c 33 5.321 97.185 264.201 1.00 0.00

ATOM 3872 05* U c 33 6.114 97.638 266.511 1.00 0.00

ATOM 3873 C5* U c 33 6.402 97.097 267.798 1.00 0.00

ATOM 3874 C4* U c 33 5.452 97.677 268.821 1.00 0.00

ATOM 3875 04* U c 33 5.621 99.119 268.844 1.00 0.00

ATOM 3876 C3* U c 33 3.975 97.474 268.498 1.00 0.00

ATOM 3877 03* U c 33 3.506 96.223 269.011 1.00 0.00

ATOM 3878 C2* U c 33 3.306 98.650 269.206 1.00 0.00

ATOM 3879 02* U c 33 3.011 98.387 270.560 1.00 0.00

ATOM 3880 Cl* U c 33 4.374 99.741 269.096 1.00 0.00

ATOM 3881 Nl U c 33 4.076 100.669 268.003 1.00 0.00

ATOM 3882 C2 U c 33 3.403 101.815 268.337 1.00 0.00

ATOM 3883 02 U c 33 3.119 102.084 269.487 1.00 0.00

ATOM 3884 N3 u c 33 3.074 102.633 267.280 1.00 0.00

ATOM 3885 C4 u c 33 3.356 102.420 265.945 1.00 0.00

ATOM 3886 04 u c 33 2.971 103.241 265.102 1.00 0.00

ATOM 3887 C5 u c 33 4.086 101.211 265.679 1.00 0.00

ATOM 3888 C6 u c 33 4.419 100.400 266.696 1.00 0.00

HETATM 3889 P OMG c 34 2.652 95.106 268.984 1.00 0.00

HETATM 3890 OlP OMG c 34 3.505 94.260 268.100 1.00 0.00

HETATM 3891 02P OMG c 34 1.795 94.455 270.008 1.00 0.00

HETATM 3892 05* OMG c 34 1.728 96.047 268.085 1.00 0.00

HETATM 3893 C5* OMG c 34 - 0.533 95.561 267.484 1.00 .0.00

Appendix 1 — 304 of 372

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HETATM 4242 03* 5MC C 49 18.400 142.829 266.847 1.00 0.00 0

HETATM 4243 C2* 5MC C 49 18.344 144.216 268.829 1.00 0.00 c

HETATM 4244 02* 5MC C 49 16.940 144.066 268.731 1.00 0.00 0

HETATM 4245 ci* 5MC C 49 18.828 143.938 270.248 1.00 0.00 c

HETATM 4246 Nl 5MC C 49 20.108 144.622 270.584 1.00 0.00 N

HETATM 4247 C2 5MC c 49 20.109 146.041 270.720 1.00 0.00 c

HETATM 4248 02 5MC c 49 19.028 146.678 270.603 1.00 0.00 0

HETATM 4249 N3 5MC c 49 21.276 146.685 270.973 1.00 0.00 N

HETATM 4250 C4 5MC c 49 22.413 145.995 271.125 1.00 0.00 c

HETATM 4251 N4 5MC c 49 23.532 146.689 271.392 1.00 0.00 N

HETATM 4252 C5 5MC c 49 22.452 144.568 271.013 1.00 0.00 c

HETATM 4253 C6 5MC c 49 21.282 143.919 270.741 1.00 0.00 c

HETATM 4254 CM5 5MC c 49 23.766 143.870 271.200 1.00 0.00 c

ATOM 4255 P U c 50 18.987 143.518 265.510 1.00 0.00 P

ATOM 4256 OlP U c 50 18.351 142.831 264.384 1.00 0.00 0

ATOM 4257 02P U c 50 20.494 143.637 265.607 1.00 0.00 0

ATOM 4258 05* U c 50 18.482 145.027 265.519 1.00 0.00 0

ATOM 4259 C5* U c 50 17.118 145.360 265.768 1.00 0.00 c

ATOM 4260 C4* U c 50 16.937 146.868 265.780 1.00 0.00 c

ATOM 4261 04* U c 50 17.359 147.406 267.066 1.00 0.00 0

ATOM 4262 C3* U c 50 17.761 147.681 264.785 1.00 0.00 c

ATOM 4263 03* U c 50 17.133 147.757 263.521 1.00 0.00 0

ATOM 4264 C2* u c 50 17.696 149.051 265.429 1.00 0.00 c

ATOM 4265 02* u c 50 16.393 149.574 265.296 1.00 0.00 0

ATOM 4266 Cl* u c 50 17.934 148.678 266.882 1.00 0.00 c

ATOM 4267 Nl u c 50 19.359 148.588 267.202 1.00 0.00 N

ATOM 4268 C2 u c 50 20.034 149.780 267.391 1.00 0.00 c

ATOM 4269 02 u c 50 19.507 150.878 267.218 1.00 0.00 0

ATOM 4270 N3 u c 50 21.339 149.656 267.797 1.00 0.00 N

ATOM 4271 C4 u c 50 22.024 148.496 268.010 1.00 0.00 c

ATOM 4272 04 u c 50 23.206 148.555 268.370 1.00 0.00 0

ATOM 4273 C5 u c 50 21.268 147.291 267.744 1.00 0.00 c

ATOM 4274 C6 u c 50 19.995 147.382 267.348 1.00 0.00 c

ATOM 4275 P G c 51 18.029 147.876 262.193 1.00 0.00 P

ATOM 4276 OIP G c 51 17.115 147.508 261.112 1.00 0.00 0

ATOM 4277 02P G c 51 19.309 147.132 262.347 1.00 0.00 0

ATOM 4278 05* G c 51 18.419 149.407 262.154 1.00 0.00 0

ATOM 4279 C5* G c 51 17.466 150.409 262.473 1.00 0.00 c

ATOM 4280 C4* G c 51 18.136 151.765 262.491 1.00 0.00 c

ATOM 4281 04* G c 51 18.672 152.036 263.816 1.00 0.00 0

ATOM 4282 C3* G c 51 19.314 151.932 261.538 1.00 0.00 c

ATOM 4283 03* G c 51 18.889 152.347 260.240 1.00 0.00 0

ATOM 4284 C2* G c 51 20.115 153.026 262.217 1.00 0.00 c

ATOM 4285 02* G c 51 19.530 154.266 262.031 1.00 0.00 0

ATOM 4286 ci* G c 51 19.926 152.681 263.697 1.00 0.00 c

ATOM 4287 N9 G c 51 20.985 151.782 264.133 1.00 0.00 N

ATOM 4288 C8 G c 51 20.995 150.408 264.096 1.00 0.00 c

ATOM 4289 N7 G c 51 22.137 149.895 264.488 1.00 0.00 N

ATOM 4290 C5 G c 51 22.920 150.999 264.811 1.00 0.00 c

ATOM 4291 C6 G c 51 24.244 151.074 265.278 1.00 0.00 c

ATOM 4292 06 G c 51 25.035 150.138 265.528 1.00 0.00 0

ATOM 4293 Nl G c 51 24.646 152.390 265.468 1.00 0.00 N

ATOM 4294 C2 G c 51 23.868 153.492 265.238 1.00 0.00 c

ATOM 4295 N2 G c 51 24.435 154.679 265.477 1.00 0.00 N

ATOM 4296 N3 G c 51 22.622 153.436 264.810 1.00 0.00 N

ATOM 4297 C4 G c 51 22.216 152.169 264.619 1.00 0.00 c

ATOM 4298 P U c 52 19.800 152.009 258.932 1.00 0.00 P

ATOM 4299 OIP U c 52 19.021 152.389 257.735 1.00 0.00 0

ATOM 4300 02P U c 52 20.336 150.632 259.022 1.00 0.00 0

ATOM 4301 05* U c 52 21.012 153.008 259.096 1.00 0.00 0

ATOM 4302 C5* U c 52 20.785 154.399 259.068 1.00 0.00 c

ATOM 4303 C4* U c 52 22.005 155.124 259.549 1.00 0.00 c

ATOM 4304 04* U c 52 22.255 154.760 260.917 1.00 0.00 0

ATOM 4305 C3* U c 52 23.295 154.702 258.876 1.00 0.00 c

ATOM 4306 03* U c 52 23.441 155.351 257.618 1.00 0.00 0

ATOM 4307 C2* U c 52 24.299 155.262 259.860 1.00 0.00 c

ATOM 4308 02* U c 52 24.392 156.665 259.732 1.00 0.00 0

ATOM 4309 Cl* U c 52 23.650 154.863 261.189 1.00 0.00 c

ATOM 4310 Nl U c 52 24.168 153.540 261.584 1.00 0.00 N

ATOM 4311 C2 U c 52 25.418 153.494 262.128 1.00 0.00 c

ATOM 4312 02 U c 52 26.068 154.479 262.321 1.00 0.00 0

ATOM 4313 N3 u c 52 25.893 152.249 262.423 1.00 0.00 N

ATOM 4314 C4 u c 52 25.254 151.062 262.209 1.00 0.00 c

ATOM 4315 04 u c 52 25.833 150.004 262.475 1.00 0.00 0

ATOM 4316 C5 u c 52 23.943 151.190 261.645 1.00 0.00 c

ATOM 4317 C6 u c 52 23.458 152.396 261.376 1.00 0.00 c

ATOM 4318 P G c 53 24.440 154.736 256.512 1.00 0.00 P

ATOM 4319 OIP G c 53 24.316 155.589 255.307 1.00 0.00 0

ATOM 4320 02P G c 53 24.179 153.288 256.418 1.00 0.00 0

ATOM 4321 05* G c 53 25.896 154.895 257.122 1.00 0.00 0

ATOM 4322 C5* G c 53 26.419 156.164 257.462 1.00 0.00 c

ATOM 4323 C4* G c 53 27.740 155.989 258.170 1.00 0.00 c

ATOM 4324 04* G c 53 27.500 155.222 259.379 1.00 0.00 0

ATOM 4325 C3* G c 53 28.813 155.152 257.464 1.00 0.00 c

ATOM 4326 03* G c 53 29.549 155.932 256.514 1.00 0.00 0

ATOM 4327 C2* G c 53 29.710 154.752 258.634 1.00 0.00 c

ATOM ^•4328 -02* - G c- 53 - -30.629 155.738 259,039 1.00 0.00 0

Appendix 1 — 309 of 372 ATOM 4329 Cl* G C 53 28.697 154.552 259.761 1.00 0.00 c

ATOM 4330 N9 G c 53 28.402 153.133 259.892 1.00 0.00 N

ATOM 4331 C8 G c 53 27.241 152.491 259.551 1.00 0.00 c

ATOM 4332 N7 G c 53 27.281 151.201 259.778 1.00 0.00 N

ATOM 4333 C5 G c 53 28.541 150.989 260.303 1.00 0.00 c

ATOM 4334 C6 G c 53 29.169 149.781 260.710 1.00 0.00 c

ATOM 4335 06 G c 53 28.696 148.634 260.729 1.00 0.00 0

ATOM 4336 Nl G c 53 30.473 150.004 261.127 1.00 0.00 N

ATOM 4337 C2 G c 53 31.106 151.240 261.157 1.00 0.00 c

ATOM 4338 N2 G c 53 32.375 151.237 261.617 1.00 0.00 N

ATOM 4339 N3 G c 53 30.528 152.378 260.777 1.00 0.00 N

ATOM 4340 C4 G c 53 29.253 152.174 260.365 1.00 0.00 c

HETATM 4341 Nl 5MU c 54 32.480 150.996 257.947 1.00 0.00 N

HETATM 4342 C2 5MU c 54 32.638 149.707 258.372 1.00 0.00 c

HETATM 4343 N3 5MU c 54 31.572 148.867 258.117 1.00 0.00 N

HETATM 4344 C4 5MU c 54 30.381 149.190 257.489 1.00 0.00 c

HETATM 4345 C5 5MU c 54 30.296 150.570 257.053 1.00 0.00 c

HETATM 4346 C5M 5MU c 54 29.070 151.012 256.316 1.00 0.00 c

HETATM 4347 C6 5MU c 54 31.325 151.404 257.305 1.00 0.00 c

HETATM 4348 02 5MU c 54 33.657 149.336 258.942 1.00 0.00 0

HETATM 4349 04 5MU c 54 29.519 148.305 257.312 1.00 0.00 0

HETATM 4350 Cl* 5MU c 54 33.614 151.906 258.199 1.00 0.00 c

HETATM 4351 C2* 5MU c 54 34.675 151.864 257.085 1.00 0.00 c

HETATM 4352 02* 5MU c 54 35.968 152.127 257.599 1.00 0.00 0

HETATM 4353 C3* 5MU c 54 34.177 152.978 256.170 1.00 0.00 c

HETATM 4354 C4* 5MU c 54 33.768 154.025 257.192 1.00 0.00 c

HETATM 4355 03* 5MU c 54 35.172 153.467 255.269 1.00 0.00 0

HETATM 4356 04* 5MU c 54 33.116 153.232 258.227 1.00 0.00 0

HETATM 4357 C5* 5MU c 54 32.784 155.055 256.703 1.00 0.00 c

HETATM 4358 05* 5MU c 54 31.615 154.416 256.252 1.00 0.00 0

HETATM 4359 P 5MU c 54 30.524 155.207 255.414 1.00 0.00 P

HETATM 4360 OlP 5MU c 54 29.759 154.229 254.595 1.00 0.00 0

HETATM 4361 02P 5MU c 54 31.212 156.350 254.760 1.00 0.00 0

HETATM 4362 Nl PSU c 55 31.356 149.743 253.869 1.00 0.00 N

HETATM 4363 C2 PSU c 55 30.378 148.782 253.930 1.00 0.00 c

HETATM 4364 N3 PSU c 55 30.829 147.533 254.293 1.00 0.00 N

HETATM 4365 C4 PSU c 55 • 32.160 147.212 254.590 1.00 0.00 c

HETATM 4366 C5 PSU c 55 33.087 148.289 254.478 1.00 0.00 c

HETATM 4367 C6 PSU c 55 32.647 149.503 254.122 1.00 0.00 c

HETATM 4368 02 PSU c 55 29.215 149.013 253.675 1.00 0.00 0

HETATM 4369 04 PSU c 55 32.441 146.080 254.938 1.00 0.00 0

HETATM 4370 Cl* PSU c 55 34.556 147.935 254.528 1.00 0.00 c

HETATM 4371 C2* PSU c 55 35.171 147.573 253.171 1.00 0.00 c

HETATM 4372 02* PSU c 55 36.153 146.574 253.408 1.00 0.00 0

HETATM 4373 C3* PSU c 55 35.728 148.931 252.741 1.00 0.00 c

HETATM 4374 C4* PSU c 55 36.288 149.450 254.053 1.00 0.00 c

HETATM 4375 03* PSU c 55 36.761 148.875 251.760 1.00 0.00 0

HETATM 4376 04* PSU c 55 35.265 149.051 255.017 1.00 0.00 0

HETATM 4377 C5* PSU c 55 36.448 150.953 254.105 1.00 0.00 c

HETATM 4378 05* PSU c 55 35.288 151.587 253.563 1.00 0.00 0

HETATM 4379 P PSU c 55 35.041 153.167 253.682 1.00 0.00 P

HETATM 4380 OlP PSU c 55 33.631 153.419 253.255 1.00 0.00 0

HETATM 4381 02P PSU c 55 36.142 153.911 253.014 1.00 0.00 0

ATOM 4382 P c c 56 36.455 149.253 250.229 1.00 0.00 P

ATOM 4383 oip c c 56 37.798 149.209 249.570 1.00 0.00 0

ATOM 4384 02P c c 56 35.592 150.465 250.087 1.00 0.00 0

ATOM 4385 05* c c 56 35.578 148.056 249.660 1.00 0.00 0

ATOM 4386 C5* c c 56 34.914 148.201 248.424 1.00 0.00 c

ATOM 4387 C4* c c 56 34.248 146.915 248.029 1.00 0.00 c

ATOM 4388 04* c c 56 35.264 145.947 247.686 1.00 0.00 0

ATOM 4389 C3* c c 56 33.438 146.246 249.132 1.00 0.00 c

ATOM 4390 03* c c 56 32.135 146.808 249.127 1.00 0.00 0

ATOM 4391 C2* c c 56 33.415 144.805 248.653 1.00 0.00 c

ATOM 4392 02* c c 56 32.428 144.532 247.653 1.00 0.00 0

ATOM 4393 Cl* c c 56 34.832 144.656 248.090 1.00 0.00 c

ATOM 4394 Nl c c 56 35.765 144.172 249.116 1.00 0.00 N

ATOM 4395 C2 c c 56 35.763 142.823 249.424 1.00 0.00 c

ATOM 4396 02 c c 56 34.962 142.100 248.879 1.00 0.00 0

ATOM 4397 N3 c c 56 36.631 142.343 250.312 1.00 0.00 N

ATOM 4398 C4 c c 56 37.483 143.153 250.920 1.00 0.00 c

ATOM 4399 N4 c c 56 38.330 142.598 251.783 1.00 0.00 N

ATOM 4400 C5 c c 56 37.504 144.558 250.660 1.00 0.00 c

ATOM 4401 C6 c c 56 36.627 145.024 249.749 1.00 0.00 c

ATOM 4402 P G c 57 31.422 147.196 250.521 1.00 0.00 P

ATOM 4403 OlP G c 57 30.092 147.748 250.121 1.00 0.00 0

ATOM 4404 02P G c 57 32.319 147.971 251.403 1.00 0.00 0

ATOM 4405 05* G c 57 31.199 145.789 251.232 1.00 0.00 0

ATOM 4406 C5* G c 57 30.314 144.846 250.667 1.00 0.00 c

ATOM 4407 C4* G c 57 30.479 143.483 251.317 1.00 0.00 c

ATOM 4408 04* G c 57 31.815 142.934 251.091 1.00 0.00 0

ATOM 4409 C3* G c 57 30.314 143.440 252.826 1.00 0.00 c

ATOM 4410 03* G c 57 28.934 143.393 253.119 1.00 0.00 0

ATOM 4411 C2* G c 57 30.959 142.112 253.162 1.00 0.00 c

ATOM 4412 02* G c 57 30.082 141.052 252.816 1.00 0.00 0

ATOM 4413 Cl* G c 57 32.159 142.112 252.198 1.00 0.00 c

ATOM 4414 N9 G c 57 33.364 142.669 252.793 1.00 0.00 N ATOM 4415 C8 - G c 57 . 33.885 143.938 252.623 -1.00 0.00 c

Appendix 1 — 310 of 372 ATOM 4416 N7 G c 57 35.032 144.101253.241 1.00 0.00 N

ATOM 4417 C5 G c 57 35.265 142.872 253.865 1.00 0.00 c

ATOM 4418 C6 G c 57 36.380 142.414 254.677 1.00 0.00 c

ATOM 4419 06 G c 57 37.392 143.043 255.033 1.00 0.00 0

ATOM 4420 Nl G c 57 36.203 141.096 255.087 1.00 0.00 N

ATOM 4421 C2 G c 57 35.094 140.327 254.787 1.00 0.00 c

ATOM 4422 N2 G c 57 35.041 139.104 255.316 1.00 0.00 N

ATOM 4423 N3 G c 57 34.077 140.736 254.026 1.00 0.00 N

ATOM 4424 C4 G c 57 34.233 141.993 253.609 1.00 0.00 c

HETATM 4425 P IMA c 58 28.406 144.132 254.418 1.00 0.00 P

HETATM 4426 OlP IMA c 58 28.978 145.472 254.575 1.00 0.00 0

HETATM 4427 02P IMA c 58 26.946 143.952 254.423 1.00 0.00 0

HETATM 4428 05* IMA c 58 29.046 143.323 255.643 1.00 0.00 0

HETATM 4429 C5* IMA c 58 28.769 141.958 255.835 1.00 0.00 c

HETATM 4430 C4* IMA c 58 28.844 141.597 257.318 1.00 0.00 c

HETATM 4431 04* IMA c 58 30.103 142.066 257.892 1.00 0.00 0

HETATM 4432 C3* IMA c 58 27.757 142.160 258.250 1.00 0.00 c

HETATM 4433 03* IMA c 58 27.666 141.292 259.389 1.00 0.00 0

HETATM 4434 C2* IMA c 58 28.434 143.445 258.689 1.00 0.00 c

HETATM 4435 02* IMA c 58 27.938 144.039 259.859 1.00 0.00 0

HETATM 4436 ci* IMA c 58 29.836 142.922 258.977 1.00 0.00 c

HETATM 4437 N9 IMA c 58 30.867 143.965 259.069 1.00 0.00 N

HETATM 4438 C8 IMA c 58 30.784 145.240 258.595 1.00 0.00 c

HETATM 4439 N7 IMA c 58 31.816 145.981 258.900 1.00 0.00 N

HETATM 4440 C5 IMA c 58 32.657 145.127 259.602 1.00 0.00 c

HETATM 4441 C6 IMA c 58 33.972 145.453 260.161 1.00 0.00 c

HETATM 4442 N6 IMA c 58 34.525 146.820 260.058 1.00 0.00 N

HETATM 4443 Nl IMA c 58 34.586 144.322 260.825 1.00 0.00 N

HETATM 4444 CMl IMA c 58 35.904 144.656 261.402 1.00 0.00 c

HETATM 4445 C2 IMA c 58 33.897 143.152 260.835 1.00 0.00 c

HETATM 4446 N3 IMA c 58 32.667 142.829 260.327 1.00 0.00 N

HETATM 4447 C4 IMA c 58 32.088 143.884 259.702 1.00 0.00 c

ATOM 4448 P U c 59 26.803 139.900 259.324 1.00 0.00 P

ATOM 4449 OlP U c 59 27.518 138.752 258.736 1.00 0.00 0

ATOM 4450 02P U c 59 25.439 140.249 258.845 1.00 0.00 0

ATOM 4451 05* U c 59 26.617 139.546 260.866 1.00 0.00 0

ATOM 4452 C5* U c 59 25.735 140.320 261.698 1.00 0.00 c

ATOM 4453 C4* U c 59 26.132 140.151 263.152 1.00 0.00 c

ATOM 4454 04* U c 59 26.292 138.720 263.404 1.00 0.00 0

ATOM 4455 C3* U c 59 27.502 140.756 263.493 1.00 0.00 c

ATOM 4456 03* U c 59 27.388 142.174 263.829 1.00 0.00 0

ATOM 4457 C2* U c 59 27.968 139.883 264.667 1.00 0.00 c

ATOM 4458 02* U c 59 27.493 140.375 265.904 1.00 0.00 0

ATOM 4459 Cl* u c 59 27.311 138.517 264.361 1.00 0.00 c

ATOM 4460 Nl u c 59 28.245 137.468 263.873 1.00 0.00 N

ATOM 4461 C2 u c 59 29.147 136.986 264.791 1.00 0.00 c

ATOM 4462 02 u c 59 29.144 137.344 265.958 1.00 0.00 0

ATOM 4463 N3 u c 59 30.047 136.052 264.314 1.00 0.00 N

ATOM 4464 C4 u c 59 30.121 135.547 263.034 1.00 0.00 c

ATOM 4465 04 u c 59 30.980 134.695 262.777 1.00 0.00 0

ATOM 4466 C5 u c 59 29.135 136.083 262.118 1.00 0.00 c

ATOM 4467 C6 u c 59 28.244 136.999 262.566 1.00 0.00 c

ATOM 4468 P c c 60 28.621 143.186 263.514 1.00 0.00 P

ATOM 4469 OlP c c 60 28.312 144.517 264.063 1.00 0.00 0

ATOM 4470 02P c c 60 28.975 143.043 262.066 1.00 0.00 0

ATOM 4471 05* c c 60 29.875 142.532 264.247 1.00 0.00 0

ATOM 4472 C5* c c 60 30.013 142.529 265.676 1.00 0.00 c

ATOM 4473 C4* c c 60 31.332 141.858 266.059 1.00 0.00 c

ATOM 4474 04* c c 60 31.379 140.540 265.418 1.00 0.00 0

ATOM 4475 C3* c c 60 32.567 142.586 265.559 1.00 0.00 c

ATOM 4476 03* c c 60 33.660 142.355 266.438 1.00 0.00 0

ATOM 4477 C2* c c 60 32.822 141.902 264.237 1.00 0.00 c

ATOM 4478 02* c c 60 34.145 142.013 263.796 1.00 0.00 0

ATOM 4479 Cl* c c 60 32.540 140.453 264.621 1.00 0.00 c

ATOM 4480 Nl c c 60 32.244 139.628 263.444 1.00 0.00 N

ATOM 4481 C2 c c 60 32.923 138.410 263.296 1.00 0.00 c

ATOM 4482 02 c c 60 33.739 138.049 264.191 1.00 0.00 0

ATOM 4483 N3 c c 60 32.693 137.664 262.199 1.00 0.00 N

ATOM 4484 C4 c c 60 31.835 138.087 261.254 1.00 0.00 c

ATOM 4485 N4 c c 60 31.695 137.336 260.169 1.00 0.00 N

ATOM 4486 C5 c c 60 31.112 139.304 261.381 1.00 0.00 c

ATOM 4487 C6 c c 60 31.347 140.045 262.491 1.00 0.00 c

ATOM 4488 P c c 61 33.954 143.418 267.587 1.00 0.00 P

ATOM 4489 OlP c c 61 35.027 142.801 268.379 1.00 0.00 0

ATOM 4490 02P c c 61 32.693 143.846 268.232 1.00 0.00 0

ATOM 4491 05* c c 61 34.480 144.715 266.814 1.00 0.00 0

ATOM 4492 C5* c c 61 35.844 144.817 266.398 1.00 0.00 c

ATOM 4493 C4* c c 61 36.076 146.135 265.674 1.00 0.00 c

ATOM 4494 04* c c 61 35.659 145.999 264.291 1.00 0.00 0

ATOM 4495 C3* c c 61 35.253 147.300 266.189 1.00 0.00 c

ATOM 4496 03* c c 61 35.889 147.891 267.333 1.00 0.00 0

ATOM 4497 C2* c c 61 35.236 148.219 264.976 1.00 0.00 c

ATOM 4498 02* c c 61 36.473 148.882 264.827 1.00 0.00 0

ATOM 4499 Cl* c c 61 35.105 147.220 263.827 1.00 0.00 c

ATOM 4500 Nl c c 61 33.728 146.955 263.358 1.00 0.00 N

ATOM 4501 C2 c c 61 33.048 147.944 262.664 1.00 0.00 c

ATOM 4502 02 -c e - 1- 33-.604 149.034 262.480 -1.00 0.00 o

Appendix 1 — 311 of 372 ATOM 4503 N3 C c 61 31.797 147.699 262.213 1.00 0.00 N

ATOM 4504 C4 C C 61 31.226 146.513 262.457 1.00 0.00 c

ATOM 4505 N4 C C 61 29.995 146.302 262.010 1.00 0.00 N

ATOM 4506 C5 C c 61 31.898 145.489 263.174 1.00 0.00 c

ATOM 4507 C6 C c 61 33.139 145.751 263.598 1.00 0.00 c

ATOM 4508 P A c 62 35.018 148.751 268.384 1.00 0.00 P

ATOM 4509 OIP A c 62 35.866 149.124 269.521 1.00 0.00 0

ATOM 4510 02P A c 62 33.749 148.016 268.644 1.00 0.00 0

ATOM 4511 05* A c 62 34.638 150.072 267.571 1.00 0.00 0

ATOM 4512 C5* A c 62 35.610 151.069 267.301 1.00 0.00 c

ATOM 4513 C4* A c 62 34.950 152.269 266.679 1.00 0.00 c

ATOM 4514 04* A c 62 34.361 151.892 265.395 1.00 0.00 0

ATOM 4515 C3* A c 62 33.757 152.785 267.454 1.00 0.00 c

ATOM 4516 03* A c 62 34.231 153.616 268.483 1.00 0.00 0

ATOM 4517 C2* A c 62 33.018 153.557 266.370 1.00 0.00 c

ATOM 4518 02* A c 62 33.715 154.708 265.950 1.00 0.00 0

ATOM 4519 Cl* A c 62 33.133 152.582 265.215 1.00 0.00 c

ATOM 4520 N9 A c 62 32.060 151.594 265.127 1.00 0.00 N

ATOM 4521 C8 A c 62 32.118 150.265 265.444 1.00 0.00 c

ATOM 4522 N7 A c 62 31.036 149.593 265.124 1.00 0.00 N

ATOM 4523 C5 A c 62 30.191 150.558 264.591 1.00 0.00 c

ATOM 4524 C6 A c 62 28.915 150.482 264.017 1.00 0.00 c

ATOM 4525 N6 A c 62 28.200 149.342 263.915 1.00 0.00 N

ATOM 4526 Nl A c 62 28.376 151.625 263.542 1.00 0.00 N

ATOM 4527 C2 A c 62 29.084 152.763 263.647 1.00 0.00 c

ATOM 4528 N3 A c 62 30.289 152.961 264.161 1.00 0.00 N

ATOM 4529 C4 A c 62 30.800 151.804 264.616 1.00 0.00 c

ATOM 4530 P C c 63 33.329 153.886 269.788 1.00 0.00 P

ATOM 4531 OlP C c 63 34.205 154.750 270.589 1.00 0.00 0

ATOM 4532 02P C c 63 32.799 152.638 270.369 1.00 0.00 0

ATOM 4533 05* C c 63 32.102 154.737 269.263 1.00 0.00 0

ATOM 4534 C5* C c 63 32.253 156.132 269.080 1.00 0.00 c

ATOM 4535 C4* C c 63 31.008 156.709 268.477 1.00 0.00 c

ATOM 4536 04* C c 63 30.684 155.935 267.288 1.00 0.00 0

ATOM 4537 C3* C c 63 29.755 156.584 269.324 1.00 0.00 c

ATOM 4538 03* C c 63 29.662 157.613 270.313 1.00 0.00 0

ATOM 4539 C2* C c 63 28.687 156.734 268.257 1.00 0.00 c

ATOM 4540 02* C c 63 28.570 158.077 267.802 1.00 0.00 0

ATOM 4541 Cl* c c 63 29.273 155.874 267.136 1.00 0.00 c

ATOM 4542 Nl c c 63 28.846 154.455 267.152 1.00 0.00 N

ATOM 4543 C2 c c 63 27.638 154.118 266.561 1.00 0.00 c

ATOM 4544 02 c c 63 26.959 155.036 266.050 1.00 0.00 0

ATOM 4545 N3 c c 63 27.229 152.806 266.565 1.00 0.00 N

ATOM 4546 C4 c c 63 28.005 151.876 267.150 1.00 0.00 c

ATOM 4547 N4 c c 63 27.609 150.613 267.146 1.00 0.00 N

ATOM 4548 C5 c c 63 29.240 152.209 267.762 1.00 0.00 c

ATOM 4549 C6 c c 63 29.621 153.494 267.736 1.00 0.00 c

ATOM 4550 P A c 64 28.892 157.323 271.706 1.00 0.00 P

ATOM 4551 OlP A c 64 29.108 158.468 272.620 1.00- 0.00 0

ATOM 4552 02P A c 64 29.271 155.964 272.156 1.00 0.00 0

ATOM 4553 05* A c 64 27.374 157.372 271.278 1.00 0.00 0

ATOM 4554 C5* A c 64 26.871 158.534 270.650 1.00 0.00 c

ATOM 4555 C4* A c 64 25.441 158.331 270.245 1.00 0.00 c

ATOM 4556 04* A c 64 25.397 157.541 269.025 1.00 0.00 0

ATOM 4557 C3* A c 64 24.573 157.539 271.207 1.00 0.00 c

ATOM 4558 03* A c 64 24.174 158.329 272.337 1.00 0.00 0

ATOM 4559 C2* A c 64 23.432 157.145 270.275 1.00 0.00 c

ATOM 4560 02* A c 64 22.581 158.210 269.911 1.00 0.00 0

ATOM 4561 ci* A c 64 24.219 156.742 269.028 1.00 0.00 c

ATOM 4562 N9 A c 64 24.619 155.348 269.143 1.00 0.00 N

ATOM 4563 C8 A c 64 25.782 154.817 269.629 1.00 0.00 c

ATOM 4564 N7 A c 64 25.790 153.512 269.655 1.00 0.00 N

ATOM 4565 C5 A c 64 24.553 153.169 269.136 1.00 0.00 c

ATOM 4566 C6 A c 64 23.958 151.940 268.876 1.00 0.00 c

ATOM 4567 N6 A c 64 24.545 150.777 269.139 1.00 0.00 N

ATOM 4568 Nl A c 64 22.724 151.943 268.330 1.00 0.00 N

ATOM 4569 C2 A c 64 22.147 153.115 268.061 1.00 0.00 c

ATOM 4570 N3 A c 64 22.610 154.339 268.261 1.00 0.00 N

ATOM 4571 C4 A c 64 23.831 154.287 268.809 1.00 0.00 c

ATOM 4572 P G c 65 24.003 157.628 273.787 1.00 0.00 P

ATOM 4573 OlP G c 65 23.815 158.679 274.820 1.00 0.00 0

ATOM 4574 02P G c 65 25.062 156.613 273.975 1.00 0.00 0

ATOM 4575 05* G c 65 22.623 156.851 273.653 1.00 0.00 0

ATOM 4576 C5* G c 65 21.525 157.456 273.002 1.00 0.00 . c

ATOM 4577 C4* G c 65 20.553 156.410 272.516 1.00 0.00 c

ATOM 4578 04* G c 65 21.134 155.667 271.420 1.00 0.00 0

ATOM 4579 C3* G c 65 20.114 155.309 273.472 1.00 0.00 c

ATOM 4580 03* G c 65 19.106 155.767 274.360 1.00 0.00 0

ATOM 4581 C2* G c 65 19.494 154.339 272.486 1.00 0.00 c

ATOM 4582 02* G c 65 18.262 154.804 272.003 1.00 0.00 0

ATOM 4583 ci* G c 65 20.509 154.396 271.340 1.00 0.00 c

ATOM 4584 N9 G c 65 21.519 153.367 271.558 1.00 0.00 N

ATOM 4585 C8 G c 65 22.812 153.530 271.965 1.00 0.00 c

ATOM 4586 N7 G c 65 23.450 152.405 272.094 1.00 0.00 N

ATOM 4587 C5 G c 65 22.513 151.444 271.745 1.00 0.00 c

ATOM 4588 C6 G c 65 22.639 150.041 271.646 1.00 0.00 c

- ATOM - - 4589 ^■ 06 -G c €5 23.633 149.-333 2-717890 1.00 0:00 0

Appendix 1 — 312 of 372 ATOM 4590 Nl G c 65 21.452 149.455 271.210 1.00 0.00 N

ATOM 4591 C2 G c 65 20.297 150.146 270.902 1.00 0.00 c

ATOM 4592 N2 G c 65 19.251 149.426 270.488 1.00 0.00 N

ATOM 4593 N3 G c 65 20.178 151.449 270.988 1.00 0.00 N

ATOM 4594 C4 G c 65 21.320 152.028 271.414 1.00 0.00 c

ATOM 4595 P A c 66 18.915 155.056 275.797 1.00 0.00 P

ATOM 4596 OlP A c 66 17.967 155.867 276.594 1.00 0.00 0

ATOM 4597 02P A c 66 20.262 154.778 276.332 1.00 0.00 0

ATOM 4598 05* A c 66 18.214 153.672 275.444 1.00 0.00 0

ATOM 4599 C5* A c 66 16.906 153.650 274.903 1.00 0.00 c

ATOM 4600 C4* A c 66 16.518 152.242 274.555 1.00 0.00 c

ATOM 4601 04* A c 66 17.507 151.686 273.656 1.00 0.00 0

ATOM 4602 C3* A c 66 16.544 151.279 275.715 1.00 0.00 c

ATOM 4603 03* A c 66 15.366 151.412 276.491 1.00 0.00 0

ATOM 4604 C2* A c 66 16.629 149.948 274.986 1.00 0.00 c

ATOM 4605 02* A c 66 15.409 149.546 274.397 1.00 0.00 0

ATOM 4606 Cl* A c 66 17.614 150.289 273.870 1.00 0.00 c

ATOM 4607 N9 A c 66 19.017 149.985 274.171 1.00 0.00 N

ATOM 4608 C8 A c 66 19.994 150.894 274.485 1.00 0.00 c

ATOM 4609 N7 A c 66 21.177 150.357 274.684 1.00 0.00 N

ATOM 4610 C5 A c 66 20.966 149.005 274.487 1.00 0.00 c

ATOM 4611 C6 A c 66 21.831 147.896 274.560 1.00 0.00 c

ATOM 4612 N6 A c 66 23.111 147.992 274.860 1.00 0.00 N

ATOM 4613 Nl A c 66 21.316 146.676 274.330 1.00 0.00 N

ATOM 4614 C2 A c 66 20.002 146.579 274.066 1.00 0.00 c

ATOM 4615 N3 A c 66 19.084 147.545 273.975 1.00 0.00 N

ATOM 4616 C4 A c 66 19.637 148.751 274.190 1.00 0.00 c

ATOM 4617 P A c 67 15.420 151.147 278.076 1.00 0.00 P

ATOM 4618 OlP A c 67 14.088 151.493 278.625 1.00 0.00 0

ATOM 4619 02P A c 67 16.640 151.773 278.657 1.00 0.00 0

ATOM 4620 05* A c 67 15.526 149.580 278.165 1.00 0.00 0

ATOM 4621 C5* A c 67 14.475 148.771 277.668 1.00 0.00 c

ATOM 4622 C4* A c 67 14.899 147.333 277.687 1.00 0.00 c

ATOM 4623 04* A c 67 16.003 147.190 276.762 1.00 0.00 0

ATOM 4624 C3* A c 67 15.505 146.904 279.007 1.00 0.00 c

ATOM 4625 03* A c 67 14.496 146.436 279.876 1.00 0.00 0

ATOM 4626 C2* A c 67 16.344 145.720 278.575 1.00 0.00 c

ATOM 4627 02* A c 67 15.500 144.614 278.302 1.00 0.00 0

ATOM 4628 Cl* A c 67 16.945 146.259 277.281 1.00 0.00 c

ATOM 4629 N9 A c 67 18.236 146.931 277.494 1.00 0.00 N

ATOM 4630 C8 A c 67 18.478 148.262 277.690 1.00 0.00 c

ATOM 4631 N7 A c 67 19.759 148.550 277.837 1.00 0.00 N

ATOM 4632 C5 A c 67 20.393 147.324 277.743 1.00 0.00 c

ATOM 4633 C6 A c 67 21.762 146.940 277.848 1.00 0.00 c

ATOM 4634 N6 A c 67 22.761 147.787 278.044 1.00 0.00 N

ATOM 4635 Nl A c 67 22.059 145.631 277.742 1.00 0.00 N

ATOM 4636 C2 A c 67 21.051 144.768 277.553 1.00 0.00 c

ATOM 4637 N3 A c 67 19.735 145.003 277.436 1.00 0.00 N

ATOM 4638 C4 A c 67 19.472 146.316 277.536 1.00 0.00 c

ATOM 4639 P U c 68 14.758 146.419 281.460 1.00 0.00 P

ATOM 4640 oip U c 68 13.436 146.113 282.054 1.00 0.00 0

ATOM 4641 02P U c 68 15.531 147.619 281.911 1.00 0.00 0

ATOM 4642 05* U c 68 15.693 145.155 281.704 1.00 0.00 0

ATOM 4643 C5* U c 68 15.265 143.861 281.366 1.00 0.00 c

ATOM 4644 C4* U c 68 16.401 142.902 281.554 1.00 0.00 c

ATOM 4645 04* U c 68 17.431 143.158 280.551 1.00 0.00 0

ATOM 4646 C3* U c 68 17.151 143.065 282.867 1.00 0.00 c

ATOM 4647 03* U c 68 16.454 142.389 283.899 1.00 0.00 0

ATOM 4648 C2* U c 68 18.461 142.363 282.536 1.00 0.00 c

ATOM 4649 02* U c 68 18.296 140.955 282.484 1.00 0.00 0

ATOM 4650 Cl* U c 68 18.705 142.886 281.115 1.00 0.00 c

ATOM 4651 Nl U c 68 19.506 144.119 281.119 1.00 0.00 N

ATOM 4652 C2 U c 68 20.874 143.941 281.266 1.00 0.00 c

ATOM 4653 02 U c 68 21.385 142.824 281.383 1.00 0.00 0

ATOM 4654 N3 U c 68 21.616 145.093 281.274 1.00 0.00 N

ATOM 4655 C4 U c 68 21.148 146.385 281.157 1.00 0.00 c

ATOM 4656 04 U c 68 21.957 147.330 281.200 1.00 0.00 0

ATOM 4657 C5 U c 68 19.710 146.495 281.021 1.00 0.00 c

ATOM 4658 C6 U c 68 18.963 145.375 281.001 1.00 0.00 c

ATOM 4659 P U c 69 16.646 142.852 285.410 1.00 0.00 P

ATOM 4660 OlP U c 69 15.813 141.981 286.286 1.00 0.00 0

ATOM 4661 02P U c 69 16.465 144.311 285.418 1.00 0.00 0

ATOM 4662 05* U c 69 18.176 142.568 285.756 1.00 0.00 0

ATOM 4663 C5* U c 69 18.692 141.258 285.661 1.00 0.00 c

ATOM 4664 C4* U c 69 20.198 141.279 285.831 1.00 0.00 c

ATOM 4665 04* u c 69 20.831 141.896 284.671 1.00 0.00 0

ATOM 4666 C3* u c 69 20.699 142.098 287.004 1.00 0.00 c

ATOM 4667 03* u c 69 20.602 141.302 288.186 1.00 0.00 0

ATOM 4668 C2* u c 69 22.142 142.367 286.597 1.00 0.00 c

ATOM 4669 02* u c 69 23.039 141.289 286.808 1.00 0.00 0

ATOM 4670 Cl* u c 69 21.983 142.584 285.096 1.00 0.00 c

ATOM 4671 Nl u c 69 21.828 144.006 284.789 1.00 0.00 N

ATOM 4672 C2 u c 69 22.982 144.762 284.786 1.00 0.00 c

ATOM 4673 02 u c 69 24.102 144.272 284.989 1.00 0.00 0

ATOM 4674 N3 u c 69 22.786 146.097 284.541 1.00 0.00 N

ATOM 4675 C4 u c 69 21.586 146.722 284.287 1.00 0.00 c

ATOM 4676 -04 u. c. 69 - .21,566 147.933- 284.087 1.00 0.00 0

Appendix 1 — 313 of 372 m σs

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UUUUUU UUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUQ QQQQOQQαQQQQQQQQQQDQQQO uuuuuu uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu<< <<<<<<<<<<<<<<<<<< <<<o OOOOOOOOOOOOOOOOOOOOUUO 3o.533uu u3ϋSuzιJo2Spϊ)uo.§3

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CN N CO O "sT - O O o in r~ r- o in oo oo

ATOM 4851 05* C D 2 67.604 136.118 276.111 1.00 0.00 0

ATOM 4852 C5* C D 2 68.968 136.481 276.449 1.00 0.00 c

ATOM 4853 C4* C D 2 69.419 135.653 277.633 1.00 0.00 c

ATOM 4854 04* C D 2 68.665 135.995 278.789 1.00 0.00 0

ATOM 4855 C3* C D 2 69.226 134.151 277.494 1.00 0.00 c

ATOM 4856 03* c D 2 70.253 133.501 276.726 1.00 0.00 0

ATOM 4857 C2* c D 2 69.203 133.684 278.948 1.00 0.00 c

ATOM 4858 02* c D 2 70.551133.577 279.378 1.00 0.00 0

ATOM 4859 ci* c D 2 68.499 134.854 279.617 1.00 0.00 c

ATOM 4860 Nl c D 2 67.079 134.465 279.801 1.00 0.00 N

ATOM 4861 C2 c D 2 66.798 133.593 280.837 1.00 0.00 c

ATOM 4862 02 c D 2 67.705.133.186 281.563 1.00 0.00 0

ATOM 4863 N3 c D 2 65.498 133.216 281.024 1.00 0.00 N

ATOM 4864 C4 c D 2 64.494 133.679 280.218 1.00 0.00 c

ATOM 4865 N4 c D 2 63.249 133.289 280.439 1.00 0.00 N

ATOM 4866 C5 c D 2 64.807 134.572 279.153 1.00 0.00 c

ATOM 4867 C6 c D 2 66.089 134.927 278.984 1.00 0.00 c

ATOM 4868 P c D 3 69.927 131.996 276.221 1.00 0.00 P

ATOM 4869 OlP c D 3 70.908 131.543 275.183 1.00 0.00 0

ATOM 4870 02P c D 3 68.553 132.130 275.675 1.00 0.00 0

ATOM 4871 05* c D 3 70.059 131.154 277.564 1.00 0.00 0

ATOM 4872 C5* c D 3 71.359 130.578 277.879 1.00 0.00 c

ATOM 4873 C4* c D 3 71.044129.338 278.698 1.00 0.00 c

ATOM 4874 04* c D 3 70.240 129.710 279.813 1.00 0.00 0

ATOM 4875 C3* c D 3 70.241128.271 277.988 1.00 0.00 c

ATOM 4876 03* c D 3 70.989 127.376 277.153 1.00 0.00 0

ATOM 4877 C2* c D 3 69.598 127.532 279.166 1.00 0.00 c

ATOM 4878 02* c D 3 70.604 126.637 279.640 1.00 0.00 0

ATOM 4879 Cl* c D 3 69.354 128.664 280.126 1.00 0.00 c

ATOM 4880 Nl c D 3 67.936 129.074 279.974 1.00 0.00 N

ATOM 4881 C2 c D 3 66.993 128.393 280.705 1.00 0.00 c

ATOM 4882 02 c D 3 67.324 127.481 281.461 1.00 0.00 0

ATOM 4883 N3 c D 3 65.688 128.766 280.566 1.00 0.00 N

ATOM 4884 C4 c D 3 65.312 129.775 279.731 1.00 0.00 c

ATOM 4885 N4 c D 3 64.014 130.093 279.630 1.00 0.00 N

ATOM 4886 C5 c D 3 66.295 130.466 278.979 1.00 0.00 c

ATOM 4887 C6 c D 3 67.571 130.088 279.128 1.00 0.00 c

ATOM 4888 P G D 4 70.109 126.574 276.054 1.00 0.00 P

ATOM 4889 OlP G D 4 70.979 126.036 274.953 1.00 0.00 0

ATOM 4890 02P G D 4 69.170 127.622 275.577 1.00 0.00 0

ATOM 4891 05* G D 4 69.445 125.423 276.910 1.00 0.00 0

ATOM 4892 C5* G D 4 70.275 124.715 277.867 1.00 0.00 c

ATOM 4893 C4* G D 4 69.344 123.958 278.797 1.00 0.00 c

ATOM 4894 04* G D 4 68.604 124.877 279.598 1.00 0.00 0

ATOM 4895 C3* G D 4 68.262 123.116 278.108 1.00 0.00 c

ATOM 4896 03* G D 4 68.732 121.848 277.661 1.00 0.00 0

ATOM 4897 C2* G D 4 67.210 123.001 279.202 1.00 0.00 c

ATOM 4898 02* G D 4 67.632 121.949 280.057 1.00 0.00 0

ATOM 4899 Cl* G D 4 67.309 124.351 279.877 1.00 0.00 c

ATOM 4900 N9 G D 4 66.220 125.204 279.367 1.00 0.00 N

ATOM 4901 C8 G D 4 66.286 126.282 278.526 1.00 0.00 c

ATOM 4902 N7 G D 4 65.107 126.815 278.274 1.00 0.00 N

ATOM 4903 C5 G D 4 64.222 126.043 279.002 1.00 0.00 c

ATOM 4904 C6 G D 4 62.810 126.112 279.145 1.00 0.00 c

ATOM 4905 06 G D 4 62.040 126.920 278.626 1.00 0.00 0

ATOM 4906 Nl G D 4 62.272 125.150 279.968 1.00 0.00 N

ATOM 4907 C2 G D 4 63.042 124.210 280.592 1.00 0.00 c

ATOM 4908 N2 G D 4 62.364 123.343 281.359 1.00 0.00 N

ATOM 4909 N3 G D 4 64.363 124.103 280.488 1.00 0.00 N

ATOM 4910 C4 G D 4 64.886 125.043 279.684 1.00 0.00 c

ATOM 4911 P U D 5 67.738 120.843 276.903 1.00 0.00 P

ATOM 4912 OlP U D 5 68.291119.456 276.817 1.00 0.00 0

ATOM 4913 02P U D 5 67.570 121.471 275.566 1.00 0.00 0

ATOM 4914 05* U D 5 66.427 120.893 277.828 1.00 0.00 0

ATOM 4915 C5* U D 5 66.024 119.728 278.566 1.00 0.00 c

ATOM 4916 C4* U D 5 64.509 119.688 278.548 1.00 0.00 c

ATOM 4917 04* U D 5 63.988 120.942 278.981 1.00 0.00 0

ATOM 4918 C3* U D 5 63.882 119.470 277.161 1.00 0.00 c

ATOM 4919 03* U D 5 63.874 118.106 276.778 1.00 0.00 0

ATOM 4920 C2* U D 5 62.486 120.063 277.361 1.00 0.00 c

ATOM 4921 02* U D 5 61.713 119.057 277.995 1.00 0.00 0

ATOM 4922 Cl* U D 5 62.767 121.227 278.298 1.00 0.00 c

ATOM 4923 Nl U D 5 62.826 122.479 277.515 1.00 0.00 N

ATOM 4924 C2 U D 5 61.622 123.146 277.367 1.00 0.00 c

ATOM 4925 02 U D 5 60.580 122.694 277.872 1.00 0.00 0

ATOM 4926 N3 U D 5 61.576 124.311 276.655 1.00 0.00 N

ATOM 4927 C4 U D 5 62.725 124.822 276.090 1.00 0.00 c

ATOM 4928 04 U D 5 62.602 125.910 275.442 1.00 0.00 0

ATOM 4929 C5 U D 5 63.958 124.134 276.242 1.00 0.00 c

ATOM 4930 C6 U D 5 63.954 122.993 276.946 1.00 0.00 c

ATOM 4931 P G D 6 63.308 117.466 275.428 1.00 0.00 P

ATOM 4932 OlP G D 6 63.381 115.964 275.501 1.00 0.00 0

ATOM 4933 02P G D 6 64.161 118.005 274.347 1.00 0.00 0

ATOM 4934 05* G D 6 61.781 117.911 275.349 1.00 0.00 0

ATOM 4935 C5* G D 6 60.801 116.841 275.279 1.00 0.00 c

ATOM 4936 C4* G D 6 59.462 117.412 275.675 1.00 0.00 c

ATOM '4937 -04*- -T3 D 6 - 59.615 118.719- 276.212 1.00 o.oo- 0

Appendix 1 — 316 of 372 UPUPUZU^ZUUP^ZU^ZZU^O.PPPUUPUPUPU^ZU^ZUU²2U²U^{ZUZU UU}P^UIUUPUUPPUP^O-PO^O-PPPUUPUPUPUZUZUUZZUZUO.PPPUUP

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ATOM 5025 C3* A D 10 41.603 117.084 266.169 1.00 0.00 c

ATOM 5026 03* A D 10 41.986 118.188 266.978 1.00 0.00 0

ATOM 5027 C2* A D 10 40.498 116.257 266.816 1.00 0.00 c

ATOM 5028 02* A D 10 39.556 117.029 267.534 1.00 0.00 0

ATOM 5029 Cl* A D 10 39.816 115.645 265.594 1.00 0.00 c

ATOM 5030 N9 A D 10 40.313 114.308 265.303 1.00 0.00 N

ATOM 5031 C8 A D 10 40.897 113.837 264.152 1.00 0.00 c

ATOM 5032 N7 A D 10 41.229 112.572 264.209 1.00 0.00 N

ATOM 5033 C5 A D 10 40.842 112.184 265.483 1.00 0.00 c

ATOM 5034 C6 A D 10 40.919 110.961 266.165 1.00 0.00 c

ATOM 5035 N6 A D 10 41.431 109.849 265.629 1.00 0.00 N

ATOM 5036 Nl A D 10 40.449 110.914 267.430 1.00 0.00 N

ATOM 5037 C2 A D 10 39.932 112.032 267.963 1.00 0.00 c

ATOM 5038 N3 A D 10 39.800 113.239 267.422 1.00 0.00 N

ATOM 5039 C4 A D 10 40.280 113.246 266.170 1.00 0.00 c

ATOM 5040 P C D 11 43.424 118.189 267.693 1.00 0.00 P

ATOM 5041 OlP C D 11 43.677 119.577 268.163 1.00 0.00 0

ATOM 5042 02P C D 11 44.389 117.533 266.768 1.00 0.00 0

ATOM 5043 05* C D 11 43.235 117.252 268.968 1.00 0.00 0

ATOM 5044 C5* C D 11 42.403 117.661 270.071 1.00 0.00 c

ATOM 5045 C4* C D 11 42.134 116.486 270.980 1.00 0.00 c

ATOM 5046 04* C D 11 41.473 115.445 270.214 1.00 0.00 0

ATOM 5047 C3* C D 11 43.359 115.800 271.566 1.00 0.00 c

ATOM 5048 03* C D 11 43.799 116.407 272.772 1.00 0.00 0

ATOM 5049 C2* C D 11 42.860 114.389 271.836 1.00 0.00 c

ATOM 5050 02* C D 11 42.173 114.297 273.067 1.00 0.00 0

ATOM 5051 Cl* C D 11 41.897 114.171 270.671 1.00 0.00 c

ATOM 5052 Nl C D 11 42.550 113.464 269.560 1.00 0.00 N

ATOM 5053 C2 C D 11 42.798 112.094 269.693 1.00 0.00 c

ATOM 5054 02 C D 11 42.436 111.517 270.730 1.00 0.00 0

ATOM 5055 N3 C D 11 43.420 111.431 268.691 1.00 0.00 N

ATOM 5056 C4 C D 11 43.790 112.087 267.590 1.00 0.00 c

ATOM 5057 N4 C D 11 44.410 111.397 266.633 1.00 0.00 N

ATOM 5058 C5 C D 11 43.540 113.482 267.422 1.00 0.00 c

ATOM 5059 C6 C D 11 42.924 114.124 268.423 1.00 0.00 c

ATOM 5060 P A D 12 45.181 115.925 273.446 1.00 0.00 P

ATOM 5061 oip A D 12 45.233 116.507 274.814 1.00 0.00 0

ATOM 5062 02P A D 12 46.280 116.202 272.481 1.00 0.00 0

ATOM 5063 05* A D 12 45.039 114.340 273.576 1.00 0.00 0

ATOM 5064 C5* A D 12 44.605 113.731 274.807 1.00 0.00 c

ATOM 5065 C4* A D 12 45.110 112.308 274.898 1.00 0.00 c

ATOM 5066 04* A D 12 44.551 111.524 273.814 1.00 0.00 0

ATOM 5067 C3* A D 12 46.616 112.113 274.788 1.00 0.00 c

ATOM 5068 03* A D 12 47.232 112.259 276.067 1.00 0.00 0

ATOM 5069 C2* A D 12 46.729 110.677 274.285 1.00 0.00 c

ATOM 5070 02* A D 12 46.645 109.741 275.344 1.00 0.00 0

ATOM 5071 Cl* A D 12 45.485 110.547 273.402 1.00 0.00 c

ATOM 5072 N9 A D 12 45.744 110.739 271.976 1.00 0.00 N

ATOM 5073 C8 A D 12 45.579 111.887 271.246 1.00 0.00 c

ATOM 5074 N7 A D 12 45.875 111.753 269.977 1.00 0.00 N

ATOM 5075 C5 A D 12 46.263 110.427 269.862 1.00 0.00 c

ATOM 5076 C6 A D 12 46.691 109.658 268.767 1.00 0.00 c

ATOM 5077 N6 A D 12 46.803 110.132 267.525 1.00 0.00 N

ATOM 5078 Nl A D 12 47.007 108.363 268.992 1.00 0.00 N

ATOM 5079 c2 A D 12 46.895 107.885 270.237 1.00 0.00 c

ATOM 5080 N3 A D 12 46.501 108.509 271.347 1.00 0.00 N

ATOM 5081 C4 A D 12 46.194 109.792 271.090 1.00 0.00 c

ATOM 5082 P A D 13 48.827 112.465 276.177 1.00 0.00 P

ATOM 5083 OlP A D 13 49.191 112.369 277.614 1.00 0.00 0

ATOM 5084 02P A D 13 49.177 113.686 275.419 1.00 0.00 0

ATOM 5085 05* A D 13 49.436 111.188 275.445 1.00 0.00 0

ATOM 5086 C5* A D 13 49.471 109.916 276.117 1.00 0.00 c

ATOM 5087 C4* A D 13 50.163 108.889 275.261 1.00 0.00 c

ATOM 5088 04* A D 13 49.374 108.650 274.069 1.00 0.00 0

ATOM 5089 C3* A D 13 51.536 109.286 274.745 1.00 0.00 c

ATOM 5090 03* A D 13 52.563 109.034 275.699 1.00 0.00 0

ATOM 5091 C2* A D 13 51.674 108.449 273.476 1.00 0.00 c

ATOM 5092 02* A D 13 52.110 107.122 273.704 1.00 0.00 0

ATOM 5093 Cl* A D 13 50.233 108.439 272.962 1.00 0.00 c

ATOM 5094 N9 A D 13 49.999 109.513 272.003 1.00 0.00 N

ATOM 5095 C8 A D 13 49.636 110.813 272.266 1.00 0.00 c

ATOM 5096 N7 A D 13 49.502 111.554 271.194 1.00 0.00 N

ATOM 5097 C5 A D 13 49.798 110.682 270.152 1.00 0.00 c

ATOM 5098 C6 A D 13 49.831 110.854 268.755 1.00 0.00 c

ATOM 5099 N6 A D 13 49.555 112.009 268.141 1.00 0.00 N

ATOM 5100 Nl A D 13 50.162 109.780 268.000 1.00 0.00 N

ATOM 5101 C2 A D 13 50.439 108.617 268.617 1.00 0.00 c

ATOM 5102 N3 A D 13 50.442 108.334 269.919 1.00 0.00 N

ATOM 5103 C4 A D 13 50.107 109.423 270.637 1.00 0.00 c

ATOM 5104 P A D 14 54.096 109.299 275.303 1.00 0.00 P

ATOM 5105 OlP A D 14 54.942 109.134 276.514 1.00 0.00 0

ATOM 5106 02P A D 14 54.158 110.568 274.528 1.00 0.00 0

ATOM 5107 05* A D 14 54.411 108.100 274.308 1.00 0.00 0

ATOM 5108 C5* A D 14 55.616 108.067 273.556 1.00 0.00 c

ATOM 5109 C4* A D 14 55.741 106.737 272.871 1.00 0.00 c

ATOM 5110 04* A D 14 54.561 106.501 272.070 1.00 0.00 0

ATOM- -5111- -C3* A-D- 14 - - 56.907 106.-638 271-.907- -1.00 0.00 c

Appendix 1 — 318 of 372 ATOM 5112 03* A D 14 58.078 106.251 272.611 1.00 0.00 0

ATOM 5113 C2* A D 14 56.433 105.591 270.903 1.00 0.00 c

ATOM 5114 02* A D 14 56.655 104.262 271.329 1.00 0.00 0

ATOM 5115 Cl* A D 14 54.927 105.856 270.866 1.00 0.00 c

ATOM 5116 N9 A D 14 54.503 106.705 269.755 1.00 0.00 N

ATOM 5117 C8 A D 14 53.887 107.932 269.816 1.00 0.00 c

ATOM 5118 N7 A D 14 53.584 108.429 268.643 1.00 0.00 N

ATOM 5119 C5 A D 14 54.041 107.470 267.750 1.00 0.00 c

ATOM 5120 C6 A D 14 54.008 107.395 266.348 1.00 0.00 c

ATOM 5121 N6 A D 14 53.453 108.326 265.573 1.00 0.00 N

ATOM 5122 Nl A D 14 54.563 106.310 265.764 1.00 0.00 N

ATOM 5123 C2 A D 14 55.102 105.367 266.544 1.00 0.00 c

ATOM 5124 N3 A D 14 55.183 105.318 267.872 1.00 0.00 N

ATOM 5125 C4 A D 14 54.626 106.413 268.419 1.00 0.00 c

ATOM 5126 P G D 15 59.440 107.075 272.397 1.00 0.00 P

ATOM 5127 OlP G D 15 60.132 107.185 273.710 1.00 0.00 0

ATOM 5128 02P G D 15 59.109 108.310 271.635 1.00 0.00 0

ATOM 5129 05* G D 15 60.289 106.119 271.451 1.00 0.00 0

ATOM 5130 C5* G D 15 60.390 104.721 271.744 1.00 0.00 c

ATOM 5131 C4* G D 15 60.317 103.920 270.474 1.00 0.00 c

ATOM 5132 04* G D 15 58.996 104.032 269.886 1.00 0.00 0

ATOM 5133 C3* G D 15 61.255 104.387 269.379 1.00 0.00 c

ATOM 5134 03* G D 15 62.557 103.873 269.569 1.00 0.00 0

ATOM 5135 C2* G D 15 60.582 103.865 268.116 1.00 0.00 c

ATOM 5136 02* G D 15 60.873 102.508 267.845 1.00 0.00 0

ATOM 5137 Cl* G D 15 59.103 104.023 268.473 1.00 0.00 c

ATOM 5138 N9 G D 15 58.586 105.288 267.971 1.00 0.00 N

ATOM 5139 C8 G D 15 58.334 106.430 268.690 1.00 0.00 c

ATOM 5140 N7 G D 15 57.900 107.412 267.951 1.00 0.00 N

ATOM 5141 C5 G D 15 57.859 106.882 266.668 1.00 0.00 c

ATOM 5142 C6 G D 15 57.474 107.476 265.446 1.00 0.00 c

ATOM 5143 06 G D 15 57.092 108.627 265.244 1.00 0.00 0

ATOM 5144 Nl G D 15 57.577 106.581 264.385 1.00 0.00 N

ATOM 5145 c2 G D 15 58.003 105.279 264.492 1.00 0.00 c

ATOM 5146 N2 G D 15 58.031 104.568 263.353 1.00 0.00 N

ATOM 5147 N3 G D 15 58.372 104.718 265.627 1.00 0.00 N

ATOM 5148 C4 G D 15 58.274 105.569 266.669 1.00 0.00 c

ATOM 5149 P C D 16 64.314 104.108 270.242 1.00 0.00 P

ATOM 5150 oip C D 16 64.558 102.676 269.940 1.00 0.00 0

ATOM 5151 02P C D 16 63.703 104.494 271.543 1.00 0.00 0

ATOM 5152 05* C D 16 65.672 104.912 270.044 1.00 0.00 0

ATOM 5153 C5* C D 16 65.702 106.333 270.243 1.00 0.00 c

ATOM 5154 C4* C D 16 67.015 106.760 270.849 1.00 0.00 c

ATOM 5155 04* c D 16 66.934 106.707 272.297 1.00 0.00 0

ATOM 5156 C3* c D 16 68.232 105.913 270.523 1.00 0.00 c

ATOM 5157 03* c D 16 68.802 106.243 269.267 1.00 0.00 0

ATOM 5158 C2* c D 16 69.180 106.250 271.666 1.00 0.00 c

ATOM 5159 02* c D 16 69.855 107.471 271.447 1.00 0.00 0

ATOM 5160 Cl* c D 16 68.210 106.402 272.834 1.00 0.00 c

ATOM 5161 Nl c D 16 68.107 105.166 273.626 1.00 0.00 N

ATOM 5162 C2 c D 16 69.152 104.848 274.503 1.00 0.00 c

ATOM 5163 02 c D 16 70.112 105.629 274.600 1.00 0.00 0

ATOM 5164 N3 c D 16 69.083 103.704 275.227 1.00 0.00 N

ATOM 5165 C4 c D 16 68.027 102.893 275.096 1.00 0.00 c

ATOM 5166 N4 c D 16 68.003 101.771 275.827 1.00 0.00 N

ATOM 5167 C5 c D 16 66.945 103.198 274.213 1.00 0.00 c

ATOM 5168 C6 c D 16 67.029 104.334 273.503 1.00 0.00 c

ATOM 5169 P G D 18 69.975 105.726 268.306 1.00 0.00 P

ATOM 5170 OlP G D 18 70.151 104.310 268.730 1.00 0.00 0

ATOM 5171 02P G D 18 71.099 106.695 268.460 1.00 0.00 0

ATOM 5172 05* G D 18 69.493 105.744 266.787 1.00 0.00 0

ATOM 5173 C5* G D 18 69.523 106.954 266.006 1.00 0.00 c

ATOM 5174 C4* G D 18 69.099 106.655 264.593 1.00 0.00 c

ATOM 5175 04* G D 18 69.478 107.748 263.715 1.00 0.00 0

ATOM 5176 C3* G D 18 69.705 105.388 263.999 1.00 0.00 c

ATOM 5177 03* G D 18 68.731 104.743 263.178 1.00 0.00 0

ATOM 5178 C2* G D 18 70.817 105.935 263.110 1.00 0.00 c

ATOM 5179 02* G D 18 71.155 105.096 262.028 1.00 0.00 0

ATOM 5180 Cl* G D 18 70.176 107.226 262.610 1.00 0.00 c

ATOM 5181 N9 G D 18 71.098 108.231 262.091 1.00 0.00 N

ATOM 5182 C8 G D 18 72.362 108.515 262.534 1.00 0.00 c

ATOM 5183 N7 G D 18 72.962 109.431 261.819 1.00 0.00 N

ATOM 5184 C5 G D 18 72.028 109.779 260.855 1.00 0.00 c

ATOM 5185 C6 G D 18 72.112 110.716 259.781 1.00 0.00 c

ATOM 5186 06 G D 18 73.066 111.433 259.451 1.00 0.00 0

ATOM 5187 Nl G D 18 70.927 110.760 259.049 1.00 0.00 N

ATOM 5188 C2 G D 18 69.813 110.003 259.307 1.00 0.00 c

ATOM 5189 N2 G D 18 68.767 110.187 258.486 1.00 0.00 N

ATOM 5190 N3 G D 18 69.726 109.124 260.294 1.00 0.00 N

ATOM 5191 C4 G D 18 70.863 109.064 261.019 1.00 0.00 c

ATOM 5192 P G D 19 67.905 103.483 263.742 1.00 0.00 P

ATOM 5193 OlP G D 19 66.830 103.988 264.635 1.00 0.00 0

ATOM 5194 02P G D 19 68.886 102.496 264.263 1.00 0.00 0

ATOM 5195 05* G D 19 67.206 102.881 262.441 1.00 0.00 0

ATOM 5196 C5* G D 19 66.018 103.491 261.910 1.00 0.00 c

ATOM 5197 C4* G D 19 65.812 103.090 260.468 1.00 0.00 c

-ATOM ^{■ •} 5198 ^■04* G D - 19 ^• --^•66r988- 103:458 259.708 - 1.00 0.00 0

Appendix 1—319 of372

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^■α 4 4^ ^ ^ ^ ^4^ ^ ^LπιnLπLπLn π ntnLπtπLπι/ιl/ιlΛ nι σi^ωMOoMαooiβwrMMwμμPHMNWNHOpυjwwNJH^MW a.

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8888888888888888888888888888888888888888888888888888888888888

OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO

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onpnnppp-onznzznnznznpnpnpnnppp-σnnpnzpozpnnpnpnrippp-onnpnzpnzpnnpnpnnppp-onzznzpnnznznpnp

ATOM 5286 C2* U D 23 47.319 101.751268.838 1.00 0.00 c

ATOM 5287 02* U D 23 47.297 101.085 270.073 1.00 0.00 0

ATOM 5288 Cl* U D 23 48.727 102.282 268.587 1.00 0.00 c

ATOM 5289 Nl U D 23 48.676 103.535 267.823 1.00 0.00 N

ATOM 5290 C2 U D 23 48.327 104.697 268.501 1.00 0.00 c

ATOM 5291 02 u D 23 48.088 104.729 269.701 1.00 0.00 0

ATOM 5292 N3 U D 23 48.264 105.822 267.716 1.00 0.00 N

ATOM 5293 C4 u D 23 48.516 105.909 266.359 1.00 0.00 c

ATOM 5294 04 U D 23 48.382 106.992 265.786 1.00 0.00 0

> ATOM 5295 C5 U D 23 48.885 104.670 265.739 1.00 0.00 c

ATOM 5296 C6 U D 23 48.951 103.556 266.474 1.00 0.00 c

ATOM 5297 P G D 24 44.616 100.081 267.606 1.00 0.00 P

ATOM 5298 OIP G D 24 43.917 98.773 267.592 1.00 0.00 0

ATOM 5299 02P G D 24 44.563 100.953 266.407 1.00 0.00 0

ATOM 5300 05* G D 24 44.098 100.931 268.851 1.00 0.00 0

ATOM 5301 C5* G D 24 44.288 100.454 270.189 1.00 0.00 c

ATOM 5302 C4* G D 24 44.069 101.570 271.178 1.00 0.00 c

ATOM 5303 04* G D 24 44.992 102.653 270.890 1.00 0.00 0

ATOM 5304 C3* G D 24 42. 00 102.232 271.158 1.00 0.00 c

I ATOM 5305 03* G D 24 41.735 101.508 271.916 1.00 0.00 0

ATOM 5306 C2* G D 24 42.991 103.602 271.764 1.00 0.00 c

ATOM 5307 02* G D 24 43.039 103.583 273.178 1.00 0.00 0

ATOM 5308 Cl* G D 24 44.389 103.895 271.221 1.00 0.00 c

ATOM 5309 N9 G D 24 44.345 104.743 270.024 1.00 0.00 N

ATOM 5310 C8 G D 24 44.652 104.389 268.733 1.00 0.00 c

ATOM 5311 N7 G D 24 44.502 105.374 267.886 1.00 0.00 N

ATOM 5312 C5 G D 24 44.072 106.443 268.665 1.00 0.00 c

ATOM 5313 C6 G D 24 43.749 107.780 268.305 1.00 0.00 c

ATOM 5314 06 G D 24 43.781 108.309 267.190 1.00 0.00 0

1 ATOM 5315 Nl G D 24 43.353 108.527 269.409 1.00 0.00 N

ATOM 5316 C2 G D 24 43.280 108.052 270.697 1.00 0.00 c

ATOM 5317 N2 G D 24 42.874 108.929 271.630 1.00 0.00 N

ATOM 5318 N3 G D 24 43.583 106.815 271.045 1.00 0.00 N

ATOM 5319 C4 G D 24 43.968 106.068 269.991 1.00 0.00 c

ATOM 5320 P U D 25 40.435 101.974 270.709 1.00 0.00 P

ATOM 5321 OlP U D 25 39.435 100.894 270.923 1.00 0.00 0

ATOM 5322 02P U D 25 41.092 102.110 269.381 1.00 0.00 0

ATOM 5323 05* U D 25 39.746 103.369 271.074 1.00 0.00 0

ATOM 5324 C5* U D 25 39.202 103.612 272.393 1.00 0.00 c

1 ATOM 5325 C4* U D 25 38.979 105.094 272.616 1.00 0.00 c

ATOM 5326 04* U D 25 40.187 105.828 272.279 1.00 0.00 0

ATOM 5327 C3* U D 25 37.895 105.745 271.771 1.00 0.00 c

ATOM 5328 03* U D 25 36.592 105.567 272.309 1.00 0.00 0

ATOM 5329 C2* U D 25 38.322 107.208 271.756 1.00 0.00 c

ATOM 5330 02* U D 25 37.917 107.915 272.913 1.00 0.00 0

ATOM 5331 ci* U D 25 39.845 107.086 271.721 1.00 0.00 c

ATOM 5332 Nl u D 25 40.345 107.128 270.338 1.00 0.00 N

ATOM 5333 C2 u D 25 40.205 108.309 269.628 1.00 0.00 c

ATOM 5334 02 u D 25 39.751 109.329 270.120 1.00 0.00 0

1 ATOM 5335 N3 u D 25 40.628 108.254 268.324 1.00 0.00 N

ATOM 5336 C4 u D 25 41.170 107.167 267.671 1.00 0.00 c

ATOM 5337 04 u D 25 41.422 107.247 266.466 1.00 0.00 0

ATOM 5338 C5 u D 25 41.312 105.996 268.480 1.00 0.00 c

ATOM 5339 C6 u D 25 40.905 106.016 269.753 1.00 0.00 c

ATOM 5340 P A D 26 34.783 105.490 272.317 1.00 0.00 P

ATOM 5341 OlP A D 26 34.020 105.632 273.580 1.00 0.00 0

ATOM 5342 02P A D 26 34.546 104.333 271.422 1.00 0.00 0

ATOM 5343 05* A D 26 34.655 106.841 271.453 1.00 0.00 0

ATOM 5344 C5* A D 26 34.550 108.130 272.058 1.00 0.00 c

1 ATOM 5345 C4* A D 26 34.840 109.251 271.057 1.00 0.00 c

ATOM 5346 04* A D 26 36.244 109.362 270.754 1.00 0.00 0

ATOM 5347 C3* A D 26 34.262 108.923 269.703 1.00 0.00 c

ATOM 5348 03* A D 26 32.845 109.126 269.670 1.00 0.00 0

ATOM 5349 C2* A D 26 34.968 109.927 268.826 1.00 0.00 c

ATOM 5350 02* A D 26 34.510 111.273 269.050 1.00 0.00 0

ATOM 5351 ci* A D 26 36.380 109.797 269.375 1.00 0.00 c

ATOM 5352 N9 A D 26 37.121 108.815 268.539 1.00 0.00 N

ATOM 5353 C8 A D 26 37.448 107.513 268.810 1.00 0.00 c

ATOM 5354 N7 A D 26 38.131 106.921 267.871 1.00 0.00 N

1 ATOM 5355 C5 A D 26 38.271 107.903 266.900 1.00 0.00 c

ATOM 5356 C6 A D 26 38.896 107.918 265.641 1.00 0.00 c

ATOM 5357 N6 A D 26 39.505 106.859 265.121 1.00 0.00 N

ATOM 5358 Nl A D 26 38.844 109.046 264.937 1.00 0.00 N

ATOM 5359 C2 A D 26 38.214 110.087 265.443 1.00 0.00 c

ATOM 5360 N3 A D 26 37.586 110.211 266.606 1.00 0.00 N

ATOM 5361 C4 A D 26 37.659 109.059 267.296 1.00 0.00 c

ATOM 5362 P C D 27 32.199 108.399 268.756 1.00 0.00 P

ATOM 5363 OIP C D 27 30.822 108.733 269.182 1.00 0.00 0

ATOM 5364 02P C D 27 32.709 107.016 268.885 1.00 0.00 0

1 ATOM 5365 05* C D 27 32.399 108.842 267.224 1.00 0.00 0

ATOM 5366 C5* c D 27 31.996 110.114 266.706 1.00 0.00 c

ATOM 5367 C4* c D 27 32.595 110.337 265.319 1.00 0.00 c

ATOM 5368 04* c D 27 34.032 110.254 265.341 1.00 0.00 0

ATOM 5369 C3* c D 27 32.215 109.193 264.404 1.00 0.00 c

ATOM 5370 03* c D 27 30.890 109.374 263.893 1.00 0.00 0

ATOM 5371 C2* c D 27 33.262 109.259 263.320 1.00 0.00 c

ATOM 5372- 02* <: 0 27 - 33.-066 110.-380- 262-.440 1.00 0.00 0

Appendix 1 — 321 of 372 ATOM 5373 Cl* c D 27 34.492 109.513 264.186 1.00 0.00 c

ATOM 5374 Nl c D 27 35.121 108.208 264.569 1.00 0.00 N

ATOM 5375 C2 c D 27 36.014 107.631 263.673 1.00 0.00 c

ATOM 5376 02 c D 27 36.290 108.170 262.602 1.00 0.00 0

⁾ ATOM 5377 N3 c D 27 36.590 106.448 264.008 1.00 0.00 N

ATOM 5378 C4 c D 27 36.317 105.842 265.165 1.00 0.00 c

ATOM 5379 N4 c D 27 36.918 104.692 265.458 1.00 0.00 N

ATOM 5380 C5 c D 27 35.405 106.416 266.099 1.00 0.00 c

ATOM 5381 C6 c D 27 34.840 107.589 265.758 1.00 0.00 c

10 ) ATOM 5382 P c D 28 30.051 108.043 263.538 1.00 0.00 P

ATOM 5383 OlP c D 28 28.859 108.927 263.544 1.00 0.00 0

ATOM 5384 02P c D 28 30.090 106.825 264.382 1.00 0.00 0

ATOM 5385 05* c D 28 30.409 107.618 262.029 1.00 0.00 0

ATOM 5386 C5* c D 28 30.172 108.456 260.887 1.00 0.00 c 15 ) ATOM 5387 C4* c D 28 30.953 107.939 259.684 1.00 0.00 c

ATOM 5388 04* c D 28 32.362 107.856 259.984 1.00 0.00 0

ATOM 5389 C3* c D 28 30.567 106.501 259.390 1.00 0.00 c

ATOM 5390 03* c D 28 29.418 106.408 258.539 1.00 0.00 0

ATOM 5391 C2* c D 28 31.779 105.957 258.677 1.00 0.00 c 20 I ATOM 5392 02* c D 28 31.872 106.424 257.319 1.00 0.00 0

ATOM 5393 Cl* c D 28 32.891 106.601 259.492 1.00 0.00 c

ATOM 5394 Nl c D 28 33.316 105.687 260.608 1.00 0.00 N

ATOM 5395 C2 c D 28 34.191 104.645 260.309 1.00 0.00 c

ATOM 5396 02 c D 28 34.585 104.439 259.162 1.00 0.00 0 25 1 ATOM 5397 N3 c D 28 34.608 103.842 261.323 1.00 0.00 N

ATOM 5398 C4 c D 28 34.196 104.034 262.581 1.00 0.00 c

ATOM 5399 N4 c D 28 34.634 103.235 263.551 1.00 0.00 N

ATOM 5400 C5 c D 28 33.294 105.092 262.909 1.00 0.00 c

ATOM 5401 C6 c D 28 32.889 105.881 261.897 1.00 0.00 c 30 ) ATOM 5402 P G D 29 28.246 105.401 258.969 1.00 0.00 P

ATOM 5403 oip G D 29 27.827 105.401 257.550 1.00 0.00 0

ATOM 5404 02P G D 29 27.335 105.922 260.016 1.00 0.00 0

ATOM 5405 05* G D 29 28.728 103.918 259.385 1.00 0.00 0

ATOM 5406 C5* G D 29 28.578 102.729 258.597 1.00 0.00 c 35 I ATOM 5407 C4* G D 29 29.538 102.596 257.419 1.00 0.00 c

ATOM 5408 04* G D 29 30.849 103.110 257.697 1.00 0.00 0

ATOM 5409 C3* G D 29 29.772 101.109 257.215 1.00 0.00 c

ATOM 5410 03* G D 29 28.829 100.558 256.283 1.00 0.00 0

ATOM 5411 C2* G D 29 31.186 101.002 256.698 1.00 0.00 c 40 > ATOM 5412 02* G D 29 31.301 101.427 255.336 1.00 0.00 0

ATOM 5413 Cl* G D 29 31.836 102.060 257.588 1.00 0.00 c

ATOM 5414 N9 G D 29 32.156 101.564 258.964 1.00 0.00 N

ATOM 5415 C8 G D 29 31.807 102.128 260.171 1.00 0.00 c

ATOM 5416 N7 G D 29 32.255 101.496 261.213 1.00 0.00 N 45 I ATOM 5417 C5 G D 29 32.957 100.428 260.674 1.00 0.00 c

ATOM 5418 C6 G D 29 33.663 99.397 261.339 1.00 0.00 c

ATOM 5419 06 G D 29 33.816 99.239 262.547 1.00 0.00 0

ATOM 5420 Nl G D 29 34.233 98.511 260.441 1.00 0.00 N

ATOM 5421 C2 G D 29 34.137 98.600 259.071 1.00 0.00 c 50 I ATOM 5422 N2 G D 29 34.759 97.651 258.382 1.00 0.00 N

ATOM 5423 N3 G D 29 33.472 99.569 258.436 1.00 0.00 N

ATOM 5424 C4 G D 29 32.906 100.451 259.300 1.00 0.00 c

ATOM 5425 P G D 30 27.913 99.325 256.784 1.00 0.00 P

ATOM 5426 OlP G D 30 26.961 100.435 256.540 1.00 0.00 0 55 I ATOM 5427 02P G D 30 28.022 98.758 258.146 1.00 0.00 0

ATOM 5428 05* G D 30 27.487 98.125 255.807 1.00 0.00 0

ATOM 5429 C5* G D 30 28.411 97.383 255.006 1.00 0.00 c

ATOM 5430 C4* G D 30 29.402 96.497 255.772 1.00 0.00 c

ATOM 5431 04* G D 30 30.304 97.262 256.576 1.00 0.00 0 60 1 ATOM 5432 C3* G D 30 28.743 95.669 256.853 1.00 0.00 c

ATOM 5433 03* G D 30 27.892 94.620 256.359 1.00 0.00 0

ATOM 5434 C2* G D 30 29.979 95.076 257.480 1.00 0.00 c

ATOM 5435 02* G D 30 30.580 94.051 256.672 1.00 0.00 0

ATOM 5436 Cl* G D 30 30.903 96.293 257.470 1.00 0.00 c 65i ATOM 5437 N9 G D 30 31.009 96.733 258.880 1.00 0.00 N

ATOM 5438 C8 G D 30 30.475 97.823 259.517 1.00 0.00 c

ATOM 5439 N7 G D 30 30.741 97.882 260.789 1.00 0.00 N

ATOM 5440 C5 G D 30 31.509 96.748 261.015 1.00 0.00 c

ATOM 5441 C6 G D 30 32.088 96.276 262.214 1.00 0.00 c 70 ) ATOM 5442 06 G D 30 32.031 96.786 263.329 1.00 0.00 0

ATOM 5443 Nl G D 30 32.780 95.091 262.006 1.00 0.00 N

ATOM 5444 C2 G D 30 32.897 94.443 260.795 1.00 0.00 c

ATOM 5445 N2 G D 30 33.590 93.311 260.778 1.00 0.00 N

ATOM 5446 N3 G D 30 32.356 94.889 259.668 1.00 0.00 N 75 1 ATOM 5447 C4 G D 30 31.678 96.043 259.856 1.00 0.00 c

ATOM 5448 P A D 31 26.886 93.861 257.381 1.00 0.00 P

ATOM 5449 OlP A D 31 25.870 93.182 256.546 1.00 0.00 0

ATOM 5450 02P A D 31 26.441 94.855 258.385 1.00 0.00 0

ATOM 5451 05* A D 31 27.736 92.732 258.143 1.00 0.00 0 80 ) ATOM 5452 C5* A D 31 28.154 91.551 257.457 1.00 0.00 c

ATOM 5453 C4* A D 31 29.044 90.678 258.326 1.00 0.00 c

ATOM 5454 04* A D 31 30.201 91.390 258.799 1.00 0.00 0

ATOM 5455 C3* A D 31 28.331 90.329 259.606 1.00 0.00 c

ATOM 5456 03* A D 31 27.373 89.284 259.398 1.00 0.00 0 85 1 ATOM 5457 C2* A D 31 29.481 89.880 260.477 1.00 0.00 c

ATOM 5458 02* A D 31 30.062 88.649 260.020 1.00 0.00 0

.. . . ATOM. -5459. .Cl* . .A D. .31. . . .30-.436 .91.021. 260.184. .1.00. .0.00 c

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CN CN CO ro 'M- f n wo o vo r— r- 00 00

ATOM 5721 05* c 44 43.256 105.715 256.922 1.00 0.00 0

ATOM 5722 C5* c 44 43.069 107.100 256.645 1.00 0.00 C

ATOM 5723 C4* c 44 41.741107.566 257.192 .00 0.00 c

ATOM 5724 04* c 44 41.293 106.647 258.234 .00 0.00 0

ATOM 5725 C3* c 44 41.744 108.950 257.836 .00 0.00 c

ATOM 5726 03* c 44 40.511109.616 257.586 .00 0.00 0

ATOM 5727 C2* c 44 41.890 108.627 259.317 .00 0.00 c

ATOM 5728 02* c 44 41.369 109.640 260.155 .00 0.00 0

ATOM 5729 Cl* c 44 41.044 107.368 259.426 .00 0.00 c

ATOM 5730 Nl c 44 41.416 106.513 260.616 .00 0.00 N

ATOM 5731 C2 c 44 40.870 106.836 261.860 .00 0.00 c

ATOM 5732 02 c 44 40.099 107.786 262.016 .00 0.00 0

ATOM 5733 N3 c 44 41.196 106.057 262.924 .00 0.00 N

ATOM 5734 C4 c 44 42.012 105.005 262.812 1.00 .00 c

ATOM 5735 N4 c 44 42.291 104.266 263.885 1.00 .00 N

ATOM 5736 C5 c 44 42.582 104.656 261.553 1.00 .00 c

ATOM 5737 C6 c 44 42.256 105.432 260.501 1.00 .00 c

ATOM 5738 P u 45 40.823 110.758 256.442 1.00 .00 P

ATOM 5739 OlP u 45 40.081111.733 257.286 1.00 0.00 0

ATOM 5740 02P u 45 40.120 110.050 255.339 1.00 0.00 0

ATOM 5741 05* u 45 42.107 111.469 255.820 1.00 0.00 0

ATOM 5742 C5* u 45 43.221 111.873 256.646 1.00 0.00 c

ATOM 5743 C4* u 45 43.919 113.073 256.036 1.00 0.00 c

ATOM 5744 04* u 45 42.929 114.024 255.564 1.00 0.00 0

ATOM 5745 C3* u 45 44.844 113.839 256.971 .00 0.00 c

ATOM 5746 03* u 45 45.963 114.297 256.216 .00 0.00 0

ATOM 5747 C2* u 45 43.986 115.023 257.417 .00 0.00 c

ATOM 5748 02* u 45 44.740 116.168 257.757 .00 0.00 0

ATOM 5749 Cl* u 45 43.143 115.282 256.168 .00 0.00 c

ATOM 5750 Nl u 45 41.825 115.880 256.444 .00 0.00 N

ATOM 5751 C2 u 45 41.553 117.135 255.916 1.00 0.00 c

ATOM 5752 02 u 45 42.365 117.775 255.268 1.00 0.00 0

ATOM 5753 N3 u 45 40.290 117.610 256.178 1.00 0.00 N

ATOM 5754 C4 u 45 39.298 116.981256.904 1.00 0.00 c

ATOM 5755 04 u 45 38.203 117.526 257.031 1.00 0.00 0

ATOM 5756 C5 u 45 39.663 115.700 257.430 0.00 c

ATOM 5757 C6 u 45 40.884 115.206 257.189 0.00 c

ATOM 5758 P A 46 47.308 113.675 256.313 0.00 P

ATOM 5759 OlP A 46 48.278 114.194 255.317 0.00 0

ATOM 5760 02P A 46 47.021112.213 256.371 0.00 0

ATOM 5761 05* A 46 47.802 114.136 257.754 1.00 0.00 0

ATOM 5762 C5* A 46 48.700 113.317 258.500 1.00 0.00 c

ATOM 5763 C4* A 46 49.317 114.106 259.628 1.00 0.00 c

ATOM 5764 04* A 46 49.219 113.304 260.828 1.00 0.00 0

ATOM 5765 C3* A 46 50.793 114.458 259.465 1.00 0.00 c

ATOM 5766 03* A 46 50.984 115.745 258.869 1.00 0.00 0

ATOM 5767 C2* A 46 51.310 114.386 260.894 1.00 0.00 c

ATOM 5768 02* A 46 51.045 115.570 261.622 1.00 0.00 0

ATOM 5769 ci* A 46 50.479 113.226 261.451 1.00 0.00 c

ATOM 5770 N9 A 46 51.025 111.916 261.107 1.00 0.00 N

ATOM 5771 C8 A 46 50.986 111.306 259.875 1.00 0.00 c

ATOM 5772 N7 A 46 51.543 110.121 259.855 1.00 0.00 N

ATOM 5773 C5 A 46 51.979 109.938 261.158 0.00 c

ATOM 5774 C6 A 46 52.650 108.881 261.786 0.00 c

ATOM 5775 N6 A 46 53.012 107.761261.160 0.00 N

ATOM 5776 Nl A 46 52.940 109.013 263.097 0.00 N

ATOM 5777 C2 A 46 52.573 110.140 263.724 0.00 c

ATOM 5778 N3 A 46 51.938 111.205 263.243 0.00 N

ATOM 5779 C4 A 46 51.667 111.037 261.940 0.00 c

ATOM 5780 P U 48 52.683 115.971 258.469 00 P

ATOM 5781 oip U 48 53.320 116.982 257.565 00 0

ATOM 5782 02P U 48 52.621114.640 257.799 1.00 00 0

ATOM 5783 05* U 48 53.317 115.932 259.925 1.00 00 0

ATOM 5784 C5* U 48 54.587 115.359 260.302 1.00 ,00 c

ATOM 5785 C4* U 48 54.473 115.012 261.779 1.00 .00 c

ATOM 5786 04* U 48 54.460 113.592 261.903 1.00 0.00 0

ATOM 5787 C3* U 48 55.630 115.482 262.668 1.00 0.00 c

ATOM 5788 03* U 48 55.151115.819 263.998 1.00 0.00 o

ATOM 5789 C2* U 48 56.526 114.263 262.763 1.00 0.00 c

ATOM 5790 02* U 48 57.312 114.351 263.918 1.00 0.00 0

ATOM 5791 ci* U 48 55.509 113.171 262.793 1.00 0.00 c

ATOM 5792 Nl U 48 56.033 111.871 262.334 1.00 0.00 N

ATOM 5793 C2 U 48 56.225 110.914 263.323 1.00 0.00 c

ATOM 5794 02 U 48 55.981111.182 264.500 1.00 0.00 0

ATOM 5795 N3 U 48 56.693 109.691262.951 1.00 0.00 N

ATOM 5796 C4 U 48 56.964 109.393 261.643 00 0.00 c

ATOM 5797 04 U 48 57.392 108.231261.396 00 0.00 0

ATOM 5798 C5 U 48 56.756 110.379 260.643 00 0.00 c

ATOM 5799 C6 U 48 56.297 111.588 261.031 00 0.00 c

HETATM 5800 P 5MC 49 56.042 116.998 265.337 00 0.00 P

HETATM 5801 OlP 5MC 49 56.739 116.399 266.485 00 0.00 0

HETATM 5802 02P 5MC 49 56.985 117.545 264.311 1.00 0.00 0

HETATM 5803 05* 5MC 49 54.908 118.047 265.677 1.00 0.00 o

HETATM 5804 C5* 5MC 49 53.814 118.209 264.728 1.00 0.00 c

HETATM 5805 C4* 5MC 49 53.490 119.690 264.706 1.00 0.00 c

HETATM 5806 04* 5MC 49 53.799 120.273 265.966 1.00 0.00 0

HETATM 5807 C3* 5MC 49 54.306 120.504 263.686 1.00 0.00 c

Appendix 1—326 of372 HETATM 5808 03* 5MC D 49 53.782 120.418 262.364 1.00 0.00 0

HETATM 5809 C2* 5MC D 49 54.208 121.900 264.286 1.00 0.00 C

HETATM 5810 02* 5MC D 49 52.954 122.421 263.883 1.00 0.00 0

HETATM 5811 Cl* 5MC D 49 54.240 121.608 265.772 1.00 0.00 C

HETATM 5812 Nl 5MC D 49 55.628 121.806 266.234 1.00 0.00 N

HETATM 5813 C2 5MC D 49 56.126 123.095 266.168 1.00 0.00 c

HETATM 5814 02 5MC D 49 55.419 124.004 265.745 1.00 0.00 0

HETATM 5815 N3 5MC D 49 57.406 123.299 266.587 1.00 0.00 N

HETATM 5816 C4 5MC D 49 58.185 122.281 267.054 1.00 0.00 c

HETATM 5817 N4 5MC D 49 59.438 122.523 267.449 1.00 0.00 N

HETATM 5818 C5 5MC D 49 57.647 120.962 267.114 1.00 0.00 c

HETATM 5819 C6 5MC D 49 56.393 120.778 266.695 1.00 0.00 c

HETATM 5820 CM5 5MC D 49 58.498 119.833 267.625 1.00 0.00 c

ATOM 5821 P G D 50 54.665 120.187 261.050 1.00 0.00 P

ATOM 5822 OlP G D 50 53.928 119.423 259.999 1.00 0.00 0

ATOM 5823 02P G D 50 55.880 119.475 261.519 1.00 0.00 0

ATOM 5824 05* G D 50 54.921 121.669 260.543 1.00 0.00 0

ATOM 5825 C5* G D 50 53.880 122.661 260.830 1.00 0.00 c

ATOM 5826 C4* G D 50 54.558 123.976 260.460 1.00 0.00 c

ATOM 5827 04* G D 50 54.993 124.646 261.616 1.00 0.00 0

ATOM 5828 C3* G D 50 55.802 123.792 259.604 1.00 0.00 c

ATOM 5829 03* G D 50 55.503 123.572 258.233 1.00 0.00 0

ATOM 5830 C2* G D 50 56.567 125.099 259.861 1.00 0.00 c

ATOM 5831 02* G D 50 55.987 126.073 259.008 1.00 0.00 0

ATOM 5832 Cl* G D 50 56.214 125.346 261.316 1.00 0.00 c

ATOM 5833 N9 G D 50 57.292 124.873 262.207 1.00 0.00 N

ATOM 5834 C8 G D 50 57.391 123.685 262.886 1.00 0.00 c

ATOM 5835 N7 G D 50 58.482 123.585 263.603 1.00 0.00 N

ATOM 5836 C5 G D 50 59.137 124.792 263.393 1.00 0.00 c

ATOM 5837 C6 G D 50 60.367 125.307 263.886 1.00 0.00 c

ATOM 5838 06 G D 50 61.156 124.746 264.656 1.00 0.00 0

ATOM 5839 Nl G D 50 60.673 126.559 263.443 1.00 0.00 N

ATOM 5840 C2 G D 50 59.875 127.254 262.593 1.00 0.00 c

ATOM 5841 N2 G D 50 60.299 128.480 262.234 1.00 0.00 N

ATOM 5842 N3 G D 50 58.712 126.823 262.103 1.00 0.00 N

ATOM 5843 C4 G D 50 58.413 125.589 262.539 1.00 0.00 c

ATOM 5844 P G D 51 56.656 123.127 257.236 1.00 0.00 P

ATOM 5845 OlP G D 51 56.103 122.461 256.013 1.00 0.00 0

ATOM 5846 02P G D 51 57.483 122.202 258.058 1.00 0.00 0

ATOM 5847 05* G D 51 57.361 124.503 256.872 1.00 0.00 0

ATOM 5848 C5* G D 51 58.512 124.474 255.979 1.00 0.00 c

ATOM 5849 C4* G D 51 59.381 125.639 256.404 1.00 0.00 c

ATOM 5850 04* G D 51 59.276 125.845 257.807 1.00 0.00 0

ATOM 5851 C3* G D 51 60.873 125.435 256.166 1.00 0.00 c

ATOM 5852 03* G D 51 61.214 125.691 254.807 1.00 0.00 0

ATOM 5853 C2* G D 51 61.502 126.406 257.157 1.00 0.00 c

ATOM 5854 02* G D 51 61.446 127.693 256.570 1.00 0.00 0

ATOM 5855 Cl* G D 51 60.541 126.313 258.331 1.00 0.00 c

ATOM 5856 N9 G D 51 61.017 125.411 259.400 1.00 0.00 N

ATOM 5857 C8 G D 51 60.371 124.325 259.903 1.00 0.00 c

ATOM 5858 N7 G D 51 61.027 123.717 260.859 1.00 0.00 N

ATOM 5859 C5 G D 51 62.190 124.467 260.994 1.00 0.00 c

ATOM 5860 C6 G D 51 63.298 124.318 261.865 1.00 0.00 c

ATOM 5861 06 G D 51 63.462 123.436 262.723 1.00 0.00 0

ATOM 5862 Nl G D 51 64.277 125.265 261.704 1.00 0.00 N

ATOM 5863 C2 G D 51 64.173 126.263 260.790 1.00 0.00 c

ATOM 5864 N2 G D 51 65.206 127.109 260.765 1.00 0.00 N

ATOM 5865 N3 G D 51 63.152 126.447 259.950 1.00 0.00 N

ATOM 5866 C4 G D 51 62.198 125.514 260.107 1.00 0.00 c

ATOM 5867 P G D 52 61.782 124.506 253.875 1.00 0.00 P

ATOM 5868 OlP G D 52 61.404 124.680 252.439 1.00 0.00 0

ATOM 5869 02P G D 52 61.162 123.305 254.480 1.00 0.00 0

ATOM 5870 05* G D 52 63.368 124.662 254.080 1.00 0.00 0

ATOM 5871 C5* G D 52 63.882 126.022 254.138 1.00 0.00 c

ATOM 5872 C4* G D 52 65.177 125.985 254.906 1.00 0.00 c

ATOM 5873 04* G D 52 64.939 126.096 256.308 1.00 0.00 0

ATOM 5874 C3* G D 52 65.964 124.679 254.751 1.00 0.00 c

ATOM 5875 03* G D 52 66.720 124.609 253.538 1.00 0.00 0

ATOM 5876 C2* G D 52 66.845 124.700 256.005 1.00 0.00 c

ATOM 5877 02* G D 52 67.949 125.533 255.713 1.00 0.00 0

ATOM 5878 Cl* G D 52 65.902 125.341 257.013 1.00 0.00 c

ATOM 5879 N9 G D 52 65.284 124.252 257.795 1.00 0.00 N

ATOM 5880 C8 G D 52 64.037 123.736 257.604 1.00 0.00 c

ATOM 5881 N7 G D 52 63.733 122.770 258.434 1.00 0.00 N

ATOM 5882 C5 G D 52 64.884 122.640 259.216 1.00 0.00 c

ATOM 5883 C6 G D 52 65.188 121.764 260.293 1.00 0.00 c

ATOM 5884 06 G D 52 64.463 120.897 260.775 1.00 0.00 0

ATOM 5885 Nl G D 52 66.439 121.943 260.822 1.00 0.00 N

ATOM 5886 C2 G D 52 67.310 122.885 260.350 1.00 0.00 c

ATOM 5887 N2 G D 52 68.487 122.927 260.972 1.00 0.00 N

ATOM 5888 N3 G D 52 67.069 123.726 259.344 1.00 0.00 N

ATOM 5889 C4 G D 52 65.838 123.551 258.824 1.00 0.00 c

ATOM 5890 P G D 53 67.512 123.290 253.081 1.00 0.00 P

ATOM 5891 OlP G D 53 67.516 123.172 251.578 1.00 0.00 0

ATOM 5892 02P G D 53 66.782 122.176 253.732 1.00 0.00 0

ATOM 5893 05* G D 53 68.991 123.557 253.627 1.00 0.00 0

ATOM.. 5894. -C5* G D. .53. ...69..910122..451- .253.809 .1.00. .0.00 . .c

Appendix 1 — 327 of 372 ATOM 5895 C4* G D 53 70.513 122.601 255.188 1.00 0.00 c

ATOM 5896 04* G D 53 69.507 122.832 256.160 1.00 0.00 0

ATOM 5897 C3* G D 53 71.252 121.364 255.689 1.00 0.00 c

ATOM 5898 03* G D 53 72.556 121.243 255.137 1.00 0.00 0

ATOM 5899 C2* G D 53 71.235 121.563 257.212 1.00 0.00 c

ATOM 5900 02* G D 53 72.308 122.435 257.527 1.00 0.00 0

ATOM 5901 Cl* G D 53 69.887 122.228 257.398 1.00 0.00 c

ATOM 5902 N9 G D 53 68.885 121.225 257.822 1.00 0.00 N

ATOM 5903 C8 G D 53 67.608 121.077 257.354 1.00 0.00 c

ATOM 5904 N7 G D 53 66.949 120.101 257.908 1.00 0.00 N

ATOM 5905 C5 G D 53 67.868 119.565 258.811 1.00 0.00 c

ATOM 5906 C6 G D 53 67.751 118.470 259.727 1.00 0.00 c

ATOM 5907 06 G D 53 66.773 117.752 259.903 1.00 0.00 0

ATOM 5908 Nl G D 53 68.882 118.238 260.466 1.00 0.00 N

ATOM 5909 C2 G D 53 70.004 118.984 260.329 1.00 0.00 c

ATOM 5910 N2 G D 53 71.034 118.635 261.120 1.00 0.00 N

ATOM 5911 N3 G D 53 70.167 120.014 259.494 1.00 0.00 N

ATOM 5912 C4 G D 53 69.059 120.252 258.768 1.00 0.00 c

HETATM 5913 Nl 5MU D 54 71.979 116.832 257.972 1.00 0.00 N

HETATM 5914 C2 5MU D 54 71.372 115.904 258.801 1.00 0.00 c

HETATM 5915 N3 5MU D 54 70.093 115.554 258.515 1.00 0.00 N

HETATM 5916 C4 5MU D 54 69.396 116.056 257.464 1.00 0.00 c

HETATM 5917 C5 5MU D 54 70.037 117.011 256.623 1.00 0.00 c

HETATM 5918 C5M 5MU D 54 69.299 117.600 255.448 1.00 0.00 c

HETATM 5919 C6 5MU D 54 71.298 117.360 256.908 1.00 0.00 c

HETATM 5920 02 5MU D 54 71.971 115.421 259.765 1.00 0.00 0

HETATM 5921 04 5MU D 54 68.206 115.661 257.294 1.00 0.00 0

HETATM 5922 Cl* 5MU D 54 73.373 117.218 258.280 1.00 0.00 c

HETATM 5923 C2* 5MU D 54 74.293 116.260 257.570 1.00 0.00 c

HETATM 5924 02* 5MU D 54 75.511 116.072 258.278 1.00 0.00 0

HETATM 5925 C3* 5MU D 54 74.663 117.059 256.322 1.00 0.00 c

HETATM 5926 C4* 5MU D 54 74.716 118.476 256.874 1.00 0.00 c

HETATM 5927 03* 5MU D 54 75.877 116.603 255.713 1.00 0.00 0

HETATM 5928 04* 5MU D 54 73.669 118.527 257.836 1.00 0.00 0

HETATM 5929 C5* 5MU D 54 74.522 119.569 255.850 1.00 0.00 c

HETATM 5930 05* 5MU D 54 73.613 119.012 254.844 1.00 0.00 0

HETATM 5931 P 5MU D 54 72.780 120.095 254.018 1.00 0.00 P

HETATM 5932 OlP 5MU D 54 71.395 119.696 253.676 1.00 0.00 0

HETATM 5933 02P 5MU D 54 73.560 120.638 252.857 1.00 0.00 0

HETATM 5934 Nl PSU D 55 70.876 114.557 254.470 1.00 0.00 N

HETATM 5935 C2 PSU D 55 69.578 114.141 254.531 1.00 0.00 c

HETATM 5936 N3 PSU D 55 69.403 112.968 255.208 1.00 0.00 N

HETATM 5937 C4 PSU D 55 70.385 112.203 255.821 1.00 0.00 c

HETATM 5938 C5 PSU D 55 71.731 112.732 255.714 1.00 0.00 c

HETATM 5939 C6 PSU D 55 71.907 113.877 255.043 1.00 0.00 c

HETATM 5940 02 PSU D 55 68.653 114.764 254.014 1.00 0.00 0

HETATM 5941 04 PSU D 55 70.137 111.174 256.412 1.00 0.00 0

HETATM 5942 Cl* PSU D 55 72.870 111.984 256.337 1.00 0.00 c

HETATM 5943 C2* PSU D 55 73.528 111.078 255.314 1.00 0.00 c

HETATM 5944 02* PSU D 55 74.036 109.898 255.921 1.00 0.00 0

HETATM 5945 C3* PSU D 55 74.730 111.931 254.895 1.00 0.00 c

HETATM 5946 C4* PSU D 55 75.098 112.614 256.204 1.00 0.00 c

HETATM 5947 03* PSU D 55 75.778 111.145 254.310 1.00 0.00 0

HETATM 5948 04* PSU D 55 73.847 112.876 256.838 1.00 0.00 0

HETATM 5949 C5* PSU D 55 75.876 113.914 256.057 1.00 0.00 c

HETATM 5950 05* PSU D 55 75.786 114.295 254.658 1.00 0.00 ^• 0

HETATM 5951 P PSU D 55 75.709 115.847 254.287 1.00 0.00 P

HETATM 5952 OIP PSU D 55 74.342 116.280 253.856 1.00 0.00 0

HETATM 5953 02P PSU D 55 76.768 116.249 253.331 1.00 0.00 0

ATOM 5954 P c D 56 75.917 110.922 252.638 1.00 0.00 P

ATOM 5955 OlP c D 56 77.182 110.140 252.475 1.00 0.00 0

ATOM 5956 02P c D 56 75.733 112.211 251.902 1.00 0.00 0

ATOM 5957 05* c D 56 74.700 110.010 252.179 1.00 0.00 0

ATOM 5958 C5* c D 56 74.387 109.898 250.807 1.00 0.00 c

ATOM 5959 C4* c D 56 73.287 108.902 250.596 1.00 0.00 c

ATOM 5960 04* c D 56 73.793 107.578 250.871 1.00 0.00 0

ATOM 5961 C3* c D 56 72.092 109.054 251.529 1.00 0.00 c

ATOM 5962 03* c D 56 71.206 110.005 250.959 1.00 0.00 0

ATOM 5963 C2* c D 56 71.497 107.658 251.485 1.00 0.00 c

ATOM 5964 02* c D 56 70.674 107.403 250.343 1.00 0.00 0

ATOM 5965 Cl* c D 56 72.765 106.797 251.461 1.00 0.00 c

ATOM 5966 Nl c D 56 73.194 106.441 252.820 1.00 0.00 N

ATOM 5967 C2 c D 56 72.530 105.417 253.472 1.00 0.00 c

ATOM 5968 02 c D 56 71.590 104.887 252.926 1.00 0.00 0

ATOM 5969 N3 c D 56 72.927 105.036 254.686 1.00 0.00 N

ATOM 5970 C4 c D 56 73.941 105.644 255.278 1.00 0.00 c

ATOM 5971 N4 c D 56 74.288 105.196 256.483 1.00 0.00 N

ATOM 5972 C5 c D 56 74.638 106.726 254.660 1.00 0.00 c

ATOM 5973 C6 c D 56 74.230 107.091 253.429 1.00 0.00 c

ATOM 5974 P A D 57 70.636 111.075 252.314 1.00 0.00 P

ATOM 5975 OIP A D 57 69.978 112.221 251.603 1.00 0.00 0

ATOM 5976 02P A D 57 71.842 111.523 253.055 1.00 0.00 0

ATOM 5977 05* A D 57 69.581 110.256 253.174 1.00 0.00 0

ATOM 5978 C5* A D 57 68.579 109.499 252.433 1.00 0.00 c

ATOM 5979 C4* A D 57 67.950 108.542 253.427 1.00 0.00 c

ATOM 5980 04* A D 57 68.885 107.526 253.760 1.00 0.00 0

^'ATOM 5981 C3* ^■ "A D 57 67.560 109.168- 254.765 1.00 0.00 - c

Appendix 1 — 328 of 372 ATOM 5982 03* A D 57 66.310 109.831254.716 1.00 0.00 0 ATOM 5983 C2* A D 57 67.562 107.943 255.686 1.00 0.00 c ATOM 5984 02* A D 57 66.306 107.305 255.500 1.00 0.00 0 ATOM 5985 Cl* A D 57 68.705 107.127 255.127 1.00 0.00 c ATOM 5986 N9 A D 57 69.964 107.314 255.861 1.00 0.00 N ATOM 5987 C8 A D 57 71.083 107.974 255.438 1.00 0.00 c ATOM 5988 N7 A D 57 72.063 107.975 256.306 1.00 0.00 N ATOM 5989 C5 A D 57 71.543 107.258 257.379 1.00 0.00 c ATOM 5990 C6 A D 57 72.110 106.905 258.632 1.00 0.00 c ATOM 5991 N6 A D 57 73.335 107.232 259.018 1.00 0.00 N ATOM 5992 Nl A D 57 71.294 106.181 259.450 1.00 0.00 N ATOM 5993 C2 A D 57 70.028 105.833 259.074 1.00 0.00 c ATOM 5994 N3 A D 57 69.443 106.128 257.921 1.00 0.00 N ATOM 5995 C4 A D 57 70.266 106.849 257.114 1.00 0.00 c ATOM 5996 P A D 58 65.749 110.971255.690 1.00 0.00 P ATOM 5997 OlP A D 58 64.275 111.151 255.515 1.00 0.00 0 ATOM 5998 02P A D 58 66.515 112.172 255.271 00 0.00 0 ATOM 5999 05* A D 58 66.075 110.461 257.164 00 0.00 0 ATOM 6000 C5* A D 58 65.406 109.278 257.669 00 0.00 c ATOM 6001 C4* A D 58 64.861109.659 259.034 00 0.00 c ATOM 6002 04* A D 58 65.954 110.080 259.852 00 0.00 0 ATOM 6003 C3* A D 58 63.885 110.831 259.000 00 0.00 c ATOM 6004 03* A D 58 62.861110.658 260.011 00 0.00 0 ATOM 6005 C2* A D 58 64.774 112.020 259.334 00 0.00 c ATOM 6006 02* A D 58 63.963 113.066 259.808 1.00 0.00 0 ATOM 6007 Cl* A D 58 65.723 111.418 260.317 00 0.00 c ATOM 6008 N9 A D 58 66.985 112.176 260.404 00 0.00 N ATOM 6009 C8 A D 58 67.461113.150 259.569 00 0.00 c ATOM 6010 N7 A D 58 68.614 113.636 259.925 00 0.00 N ATOM 6011 C5 A D 58 68.936 112.934 261.077 00 0.00 c ATOM 6012 C6 A D 58 70.047 112.990 261.941 00 0.00 c ATOM 6013 N6 A D 58 71.088 113.805 261.773 00 0.00 N ATOM 6014 Nl A D 58 70.017 112.132 263.001 00 0.00 N ATOM 6015 C2 A D 58 68.974 111.281263.205 1.00 0.00 c ATOM 6016 N3 A D 58 67.889 111.175 262.433 1.00 0.00 N ATOM 6017 C4 A D 58 67.929 112.025 261.390 1.00 0.00 c ATOM 6018 P U D 59 61.341111.149 259.834 1.00 0.00 P ATOM 6019 OlP U D 59 60.521110.132 259.096 1.00 0.00 0 ATOM 6020 02P U D 59 61.481 112.415 259.049 1.00 0.00 0 ATOM 6021 05* U D 59 60.776 111.350 261.321 1.00 0.00 0 ATOM 6022 C5* U D 59 60.311112.694 261.609 1.00 0.00 c ATOM 6023 C4* U D 59 60.077 112.824 263.089 1.00 0.00 c ATOM 6024 04* U D 59 59.328 111.691 263.545 1.00 0.00 0 ATOM 6025 C3* U D 59 61.331112.817 263.963 1.00 0.00 c ATOM 6026 03* U D 59 61.958 114.082 264.055 1.00 0.00 0 ATOM 6027 C2* U D 59 60.774 112.342 265.314 1.00 0.00 c ATOM 6028 02* U D 59 60.210 113.483 265.945 1.00 0.00 0 ATOM 6029 Cl* U D 59 59.708 111.357 264.882 00 0.00 c ATOM 6030 Nl U D 59 60.227 109.976 264.978 00 0.00 N ATOM 6031 C2 U D 59 60.618 109.553 266.240 00 0.00 c ATOM 6032 02 U D 59 60.533 110.297 267.213 00 0.00 0 ATOM 6033 N3 U D 59 61.096 108.281 266.369 00 0.00 N ATOM 6034 C4 U D 59 61.192 107.436 265.302 00 0.00 c ATOM 6035 04 U D 59 61.646 106.272 265.539 00 0.00 0 ATOM 6036 C5 U D 59 60.778 107.883 264.015 00 0.00 c ATOM 6037 C6 U D 59 60.320 109.138 263.911 00 0.00 c ATOM 6038 P U D 60 63.499 114.298 263.615 00 0.00 P ATOM 6039 OlP U D 60 63.840 115.755 263.628 00 0.00 0 ATOM 6040 02P U D 60 63.538 113.720 262.256 00 0.00 0 ATOM 6041 05* U D 60 64.311113.509 264.734 00 0.00 0 ATOM 6042 C5* U D 60 64.052 113.891266.104 1.00 0.00 c ATOM 6043 C4* U D 60 64.631 112.813 267.000 1.00 0.00 c ATOM 6044 04* u D 60 64.021 111.563 266.711 1.00 0.00 0 ATOM 6045 C3* u D 60 66.150 112.591 266.805 1.00 0.00 c ATOM 6046 03* u D 60 66.749 112.316 268.105 1.00 0.00 0 ATOM 6047 C2* u D 60 66.195 111.387 265.881 1.00 0.00 c ATOM 6048 02* u D 60 67.417 110.735 266.006 1.00 0.00 0 ATOM 6049 Cl* u D 60 65.011110.582 266.362 1.00 0.00 c ATOM 6050 Nl u D 60 64.552 109.658 265 .317 1.00 0.00 N ATOM 6051 C2 u D 60 64.669 108.309 265.595 1.00 0.00 c ATOM 6052 02 u D 60 65.122 107.928 266.672 1.00 0.00 0 ATOM 6053 N3 u D 60 64.248 107.420 264.645 1.00 0.00 N ATOM 6054 C4 u D 60 63.733 107.823 263.448 1.00 0.00 c ATOM 6055 04 u D 60 63.370 106.905 262.647 1.00 0.00 0 ATOM 6056 C5 u D 60 63.630 109.219 263.175 1.00 0.00 c ATOM 6057 C6 u D 60 64.048 110.075 264.120 1.00 0.00 c ATOM 6058 P c D 61 67.166 113.681268.876 1.00 0.00 P ATOM 6059 OlP c D 61 67.440 113.435 270.320 1.00 0.00 0 ATOM 6060 02P c D 61 65.985 114.558 268.642 1.00 0.00 0 ATOM 6061 05* c D 61 68.464 114.141268.095 1.00 0.00 0 ATOM 6062 C5* c D 61 69.765 113.519 268.358 1.00 0.00 c ATOM 6063 C4* c D 61 70.748 114.362 267.570 1.00 0.00 c ATOM 6064 04* c D 61 70.782 113.923 266.233 1.00 0.00 0 ATOM 6065 C3* c D 61 70.370 115.836 267.494 1.00 0.00 c ATOM 6066 03* c D 61 70.740 116.571 268.654 1.00 0.00 0 ATOM 6067 C2* c D 61 71.123 116.274 266.228 1.00 0.00 c ATOM -6068 -02* -c D -61 72.468 116..511-266.-627 1.00 0.00 0

Appendix 1 — 329 of 372 ATOM 6069 Cl* C D 61 71.003 115.037 265.378 1.00 0.00 c

ATOM 6070 Nl C D 61 69.868 115.205 264.464 1.00 0.00 N

ATOM 6071 C2 C D 61 69.969 116.155 263.469 1.00 0.00 c

ATOM 6072 02 C D 61 70.985 116.826 263.374 1.00 0.00 0

ATOM 6073 N3 C D 61 68.909 116.302 262.625 1.00 0.00 N

ATOM 6074 C4 C D 61 67.784 115.545 262.747 1.00 0.00 c

ATOM 6075 N4 C D 61 66.764 115.721 261.904 1.00 0.00 N

ATOM 6076 C5 C D 61 67.680 114.565 263.784 1.00 0.00 c

ATOM 6077 C6 C D 61 68.737 114.436 264.598 1.00 0.00 c

ATOM 6078 P c D 62 70.417 118.127 268.851 1.00 0.00 P

ATOM 6079 OIP c D 62 71.090 118.664 270.082 1.00 0.00 0

ATOM 6080 02P c D 62 68.944 118.202 268.984 1.00 0.00 0

ATOM 6081 05* c D 62 70.989 118.799 267.511 1.00 0.00 0

ATOM 6082 C5* c D 62 72.234 119.534 267.609 1.00 0.00 c

ATOM 6083 C4* c D 62 72.572 120.093 266.255 1.00 0.00 c

ATOM 6084 04* c D 62 72.142 119.245 265.200 1.00 0.00 0

ATOM 6085 C3* c D 62 71.914 121.440 265.954 1.00 0.00 c

ATOM 6086 03* c D 62 72.567 122.561 266.580 1.00 0.00 0

ATOM 6087 C2* c D 62 71.978 121.476 264.436 1.00 0.00 c

ATOM 6088 02* c D 62 73.280 121.896 264.087 1.00 0.00 0

ATOM 6089 Cl* c D 62 71.765 120.014 264.083 1.00 0.00 c

ATOM 6090 Nl c D 62 70.331 119.931 263.737 1.00 0.00 N

ATOM 6091 C2 c D 62 69.902 120.778 262.716 1.00 0.00 c

ATOM 6092 02 c D 62 70.692 121.513 262.148 1.00 0.00 0

ATOM 6093 N3 c D 62 68.579 120.740 262.386 1.00 0.00 N

ATOM 6094 C4 c D 62 67.695 119.925 263.023 1.00 0.00 c

ATOM 6095 N4 c D 62 66.418 119.938 262.652 1.00 0.00 N

ATOM 6096 C5 c D 62 68.154 119.073 264.069 1.00 0.00 c

ATOM 6097 C6 c D 62 69.452 119.118 264.385 1.00 0.00 c

ATOM 6098 P c D 63 71.684 123.352 267.696 1.00 0.00 P

ATOM 6099 oip c D 63 72.551 123.963 268.757 1.00 0.00 0

ATOM 6100 02P c D 63 70.826 122.284 268.266 1.00 0.00 0

ATOM 6101 05* c D 63 70.956 124.470 266.824 1.00 0.00 0

ATOM 6102 C5* c D 63 71.698 125.657 266.459 1.00 0.00 c

ATOM 6103 C4* c D 63 71.112 126.206 265.177 1.00 0.00 c

ATOM 6104 04* c D 63 70.737 125.127 264.326 1.00 0.00 0

ATOM 6105 C3* c D 63 69.840 127.025 265.342 1.00 0.00 c

ATOM 6106 03* c D 63 70.056 128.381 265.749 1.00 0.00 0

ATOM 6107 C2* c D 63 69.200 126.908 263.958 1.00 0.00 c

ATOM 6108 02* c D 63 69.857 127.880 263.132 1.00 0.00 0

ATOM 6109 Cl* c D 63 69.586 125.502 263.574 1.00 0.00 c

ATOM 6110 Nl c D 63 68.455 124.607 263.865 1.00 0.00 N

ATOM 6111 C2 c D 63 67.275 124.820 263.190 1.00 0.00 c

ATOM 6112 02 c D 63 67.169 125.722 262.370 1.00 0.00 0

ATOM 6113 N3 c D 63 66.217 123.988 263.471 1.00 0.00 N

ATOM 6114 C4 c D 63 66.321 122.988 264.385 1.00 0.00 c

ATOM 6115 N4 c D 63 65.273 122.209 264.624 1.00 0.00 N

ATOM 6116 C5 c D 63 67.544 122.779 265.080 1.00 0.00 c

ATOM 6117 C6 c D 63 68.567 123.597 264.786 1.00 0.00 c

ATOM 6118 P c D 64 69.204 128.940 267.008 1.00 0.00 P

ATOM 6119 OIP c D 64 70.047 129.642 268.029 1.00 0.00 0

ATOM 6120 02P c D 64 68.604 127.700 267.568 1.00 0.00 0

ATOM 6121 05* c D 64 68.162 129.940 266.353 1.00 0.00 0

ATOM 6122 C5* c D 64 68.436 130.581 265.072 1.00 0.00 c

ATOM 6123 C4* c D 64 67.070 130.769 264.438 1.00 0.00 c

ATOM 6124 04* c D 64 66.726 129.605 263.693 1.00 0.00 0

ATOM 6125 C3* c D 64 65.918 130.944 265.420 1.00 0.00 c

ATOM 6126 03* c D 64 65.755 132.273 265.952 1.00 0.00 0

ATOM 6127 C2* c D 64 64.714 130.515 264.576 1.00 0.00 c

ATOM 6128 02* c D 64 64.326 131.617 263.784 1.00 0.00 0

ATOM 6129 ci* c D 64 65.324 129.397 263.750 1.00 0.00 c

ATOM 6130 Nl c D 64 64.928 128.156 264.416 1.00 0.00 N

ATOM 6131 C2 c D 64 63.649 127.684 264.152 1.00 0.00 c

ATOM 6132 02 c D 64 62.921 128.292 263.371 1.00 0.00 0

ATOM 6133 N3 c D 64 63.243 126.532 264.776 1.00 0.00 N

ATOM 6134 C4 c D 64 64.050 125.862 265.636 1.00 0.00 c

ATOM 6135 N4 c D 64 63.592 124.747 266.214 1.00 0.00 N

ATOM 6136 C5 c D 64 65.360 126.359 265.912 1.00 0.00 c

ATOM 6137 C6 c D 64 65.742 127.489 265.294 1.00 0.00 c

ATOM 6138 P G D 65 64.778 132.298 267.265 1.00 0.00 P

ATOM 6139 OlP G D 65 64.845 133.584 268.000 1.00 0.00 0

ATOM 6140 02P G D 65 65.298 131.159 268.077 1.00 0.00 0

ATOM 6141 05* G D 65 63.345 132.025 266.609 1.00 0.00 0

ATOM 6142 C5* G D 65 62.683 133.088 265.878 1.00 0.00 c

ATOM 6143 C4* G D 65 61.258 132.633 265.628 1.00 0.00 c

ATOM 6144 04* G D 65 61.282 131.387 264.948 1.00 0.00 0

ATOM 6145 C3* G D 65 60.417 132.364 266.883 1.00 0.00 c

ATOM 6146 03* G D 65 59.862 133.548 267.450 1.00 0.00 0

ATOM 6147 C2* G D 65 59.372 131.391 266.344 1.00 0.00 c

ATOM 6148 02* G D 65 58.382 132.196 265.711 1.00 0.00 0

ATOM 6149 Cl* G D 65 60.164 130.590 265.339 1.00 0.00 c

ATOM 6150 N9 G D 65 60.622 129.321 265.933 1.00 0.00 N

ATOM 6151 C8 G D 65 61.838 129.087 266.538 1.00 0.00 c

ATOM 6152 N7 G D 65 61.994 127.866 266.975 1.00 0.00 N

ATOM 6153 C5 G D 65 60.789 127.245 266.635 1.00 0.00 c

ATOM 6154 C6 G D 65 60.332 125.918 266.836 1.00 0.00 c

ATOM ^{' '}6155 OB ^'G D 65 "60.9Ω 124:987 2S7.-378 1.00 0.00 - 0

Appendix 1 — 330 of 372 ATOM 6156 Nl 65 59.079 125.672 266.350 00 0.00 N ATOM 6157 C2 65 58.335 126.636 265.734 00 0.00 c ATOM 6158 N2 65 57.128 126.245 265.315 00 0.00 N ATOM 6159 N3 65 58.718 127.890 265.520 00 0.00 N ATOM 6160 C4 65 59.949 128.131 265.994 00 0.00 c ATOM 6161 P 66 58.879 133.549 268.724 00 0.00 P ATOM 6162 OlP 66 58.361134.921 269.045 00 00 0 ATOM 6163 02P 66 59.766 133.061 269.822 00 00 0 ATOM 6164 05* 66 57.688 132.582 268.309 00 00 o ATOM 6165 C5* 66 56.518 133.024 267.547 00 00 c ATOM 6166 C4* 66 55.465 132.010 267.923 00 00 c ATOM 6167 04* 66 55.823 130.732 267.451 00 00 0 ATOM 6168 C3* 66 55.291 131.819 269.424 00 00 c ATOM 6169 03* 66 54.474 132.811 270.033 00 0.00 0 ATOM 6170 C2* 66 54.681 130.416 269.509 1.00 0.00 c ATOM 6171 02* 66 53.289 130.559 269.232 1.00 0.00 0 ATOM 6172 Cl* 66 55.384 129.721 268.376 1.00 0.00 c ATOM 6173 Nl 66 56.583 128.962 268.785 1.00 0.00 N ATOM 6174 C2 66 56.408 127.608 269.045 1.00 0.00 c ATOM 6175 02 66 55.297 127.088 268.961 1.00 0.00 0 ATOM 6176 N3 66 57.524 126.899 269.403 00 0.00 N ATOM 6177 C4 66 58.749 127.459 269.510 00 0.00 c ATOM 6178 04 66 59.716 126.714 269.849 00 0.00 0 ATOM 6179 C5 66 58.911 128.857 269.228 00 0.00 c ATOM 6180 C6 66 57.811 129.539 268.878 00 0.00 c ATOM 6181 P 67 54.441 132.904 271.649 00 0.00 P ATOM 6182 OlP 67 53.636 134.082 272.084 00 0.00 0 ATOM 6183 02P 67 55.888 133.037 271.957 00 0.00 0 ATOM 6184 05* 67 53.791 131.537 272.110 1.00 0.00 0 ATOM 6185 C5* 67 52.337 131.355 271.986 .00 0.00 c ATOM 6186 C4* 67 52.106 129.938 272.462 .00 0.00 c ATOM 6187 04* 67 52.785 129.035 271.621 .00 0.00 0 ATOM 6188 C3* 67 52.635 129.645 273.864 .00 0.00 c ATOM 6189 03* 67 51.759 130.092 274.894 .00 0.00 0 ATOM 6190 C2* 67 52.805 128.128 273.817 .00 0.00 c ATOM 6191 02* 67 51.533 127.573 274.077 1.00 0.00 0 ATOM 6192 Cl* 67 53.248 127.929 272.376 1.00 0.00 c ATOM 6193 Nl 67 54.712 127.827 272.362 1.00 0.00 N ATOM 6194 C2 67 55.280 126.627 272.751 1.00 0.00 c ATOM 6195 02 67 54.571 125.680 273.092 1.00 0.00 0 ATOM 6196 N3 67 56.646 126.550 272.745 1.00 0.00 N ATOM 6197 C4 67 57.434 127.598 272.369 1.00 0.00 c ATOM 6198 N4 67 58.756 127.453 272.387 1.00 0.00 N ATOM 6199 C5 67 56.838 128.820 271.982 1.00 0.00 c ATOM 6200 C6 67 55.495 128.887 271.990 1.00 0.00 c ATOM 6201 P 68 52.247 130.338 276.400 1.00 0.00 P ATOM 6202 OlP 68 51.259 131.158 277.171 1.00 0.00 0 ATOM 6203 02P 68 53.541131.052 276.256 1.00 0.00 0 ATOM 6204 05* 68 52.354 128.849 276.966 1.00 0.00 0 ATOM 6205 C5* 68 51.104 128.170 277.302 1.00 0.00 c ATOM 6206 C4* 68 51.528 126.831 277.866 1.00 0.00 c ATOM 6207 04* 68 52.178 126.091 276.846 00 0.00 0 ATOM 6208 C3* 68 52.558 126.915 278.992 00 0.00 c ATOM 6209 03* 68 51.940 127.175 280.256 00 00 0 ATOM 6210 C2* 68 53.214 125.539 278.913 00 00 c ATOM 6211 02* 68 52.359 124.638 279.603 00 0.00 0 ATOM 6212 Cl* 68 53.214 125.287 277.415 00 0.00 c ATOM 6213 N9 68 54.524 125.634 276.831 00 0.00 N ATOM 6214 C8 68 54.842 126.670 275.992 00 0.00 c ATOM 6215 N7 68 56.121126.702 275.642 00 00 N ATOM 6216 C5 68 56.663 125.603 276.300 00 00 c ATOM 6217 C6 68 57.992 125.090 276.337 00 00 c ATOM 6218 06 68 59.008 125.513 275.769 00 0.00 0 ATOM 6219 Nl 68 58.115 123.975 277.117 00 0.00 N ATOM 6220 C2 68 57.096 123.403 277.799 00 0.00 c ATOM 6221 N2 68 57.423 122.318 278.507 00 0.00 N ATOM 6222 N3 68 55.836 123.840 277.797 00 0.00 N ATOM 6223 C4 68 55.705 124.946 277.030 00 0.00 c ATOM 6224 P 69 52.734 127.345 281.641 00 0.00 P ATOM 6225 OlP 69 51.837 127.159 282.815 1.00 0.00 o ATOM 6226 02P 69 53.293 128.721 281.572 00 0.00 0 ATOM 6227 05* 69 53.823 126.181 281.571 00 0.00 0 ATOM 6228 C5* 69 53.475 124.845 282.030 00 0.00 c ATOM 6229 C4* 69 54.799 124.204 282.409 00 0.00 c ATOM 6230 04* 69 55.586 124.042 281.246 00 0.00 0 ATOM 6231 C3* 69 55.670 125.013 283.367 00 0.00 c ATOM 6232 03* 69 55.285 124.893 284.746 00 0.00 o ATOM 6233 C2* 69 57.048 124.446 283.075 00 0.00 c ATOM 6234 02* 69 57.178 123.233 283.800 00 0.00 0 ATOM 6235 Cl* 69 56.968 124.181 281.577 1.00 0.00 c ATOM 6236 Nl 69 57.621125.309 280.882 1.00 0.00 N ATOM 6237 C2 69 58.978 125.224 280.676 1.00 0.00 c ATOM 6238 02 69 59.615 124.241 281.055 1.00 0.00 0 ATOM 6239 N3 69 59.593 126.260 280.038 1.00 0.00 N ATOM 6240 C4 69 58.901 127.356 279.617 1.00 0.00 c ATOM 6241 N4 69 59.564 128.343 278.993 1.00 0.00 N -ATOM' 6242 C5 - 69 57:498 127.432" 279.834 1.00 O rOO- ^"C

Appendix 1 — 331 of 372 ATOM 6243 C6 69 56.913 126.405 280.466 1.00 0.00 C ATOM 6244 P 70 55.420 126.191 285.704 1.00 0.00 P ATOM 6245 OlP 70 54.339 126.262 286.733 1.00 0.00 0 ATOM 6246 02P 70 55.343 127.315 284.739 1.00 0.00 0 ATOM 6247 05* 70 56.839 125.955 286.408 1.00 0.00 0 ATOM 6248 C5* 70 57.256 124.570 286.593 1.00 0.00 c ATOM 6249 C4* 70 58.764 124.568 286.631 1.00 0.00 c ATOM 6250 04* 70 59.296 124.274 285.341 1.00 0.00 0 ATOM 6251 C3* 70 59.392 125.916 286.998 1.00 0.00 c ATOM 6252 03* 70 59.391 126.162 288.401 1.00 0.00 0 ATOM 6253 C2* 70 60.791 125.787 286.402 1.00 0.00 c ATOM 6254 02* 70 61.582 125.052 287.323 1.00 0.00 0 ATOM 6255 Cl* 70 60.516 124.987 285.140 1.00 0.00 c ATOM 6256 N9 70 60.443 125.921 284.009 1.00 0.00 N ATOM 6257 C8 70 59.347 126.444 283.393 1.00 0.00 c ATOM 6258 N7 70 59.624 127.258 282.407 00 0.00 N ATOM 6259 C5 70 61.019 127.279 282.372 00 0.00 c ATOM 6260 C6 70 61.934 127.970 281.535 00 0.00 c ATOM 6261 06 70 61.655 128.739 280.612 00 0.00 0 ATOM 6262 Nl 70 63.248 127.729 281.810 00 0.00 N ATOM 6263 C2 70 63.645 126.893 282.812 00 0.00 c ATOM 6264 N2 70 64.959 126.763 282.965 00 0.00 N ATOM 6265 N3 70 62.836 126.227 283.631 00 0.00 N ATOM 6266 C4 70 61.541 126.460 283.352 00 0.00 c ATOM 6267 P 71 60.054 127.505 289.012 00 0.00 P ATOM 6268 OlP 71 59.786 127.593 290.482 00 0.00 0 ATOM 6269 02P 71 59.371 128.585 288.248 00 0.00 0 ATOM 6270 05* 71 61.593 127.338 288.673 00 0.00 0 ATOM 6271 C5* 71 62.552 126.705 289.558 00 0.00 c ATOM 6272 C4* 71 63.913 127.152 289.044 00 0.00 c ATOM 6273 04* 71 63.955 126.965 287.632 00 0.00 0 ATOM 6274 C3* 71 64.239 128.616 289.241 00 0.00 c ATOM 6275 03* 71 64.742 128.943 290.539 00 0.00 0 ATOM 6276 C2* 71 65.282 128.857 288.139 1.00 0.00 c ATOM 6277 02* 71 66.520 128.390 288.656 00 0.00 0 ATOM 6278 Cl* 71 64.758 127.975 287.036 00 .00 c ATOM 6279 N9 71 63.974 128.755 286.060 00 0.00 N ATOM 6280 C8 71 62.608 128.687 285.853 ,00 0.00 c ATOM 6281 N7 71 62.182 129.491 284.915 ,00 0.00 N ATOM 6282 C5 71 63.338 130.121 284.464 ,00 0.00 c ATOM 6283 C6 71 63.541 131.104 283.455 00 0.00 c ATOM 6284 06 71 62.689 131.621 282.736 00 0.00 0 ATOM 6285 Nl 71 64.850 131.489 283.298 1.00 0.00 N ATOM 6286 C2 71 65.860 130.969 284.052 0.00 c ATOM 6287 N2 71 67.078 131.446 283.784 00 N ATOM 6288 N3 71 65.725 130.056 285.008 00 N ATOM 6289 C4 71 64.444 129.676 285.157 00 c ATOM 6290 P 72 65..171130.470 290.847 0.00 P ATOM 6291 OlP 72 65..522 130.679 292.286 0.00 0 ATOM 6292 02P 72 63.946 131.225 290.454 0.00 o ATOM 6293 05* 72 66.412 130.706 289.879 1.00 0.00 0 ATOM 6294 C5* 72 67.734 131.016 290.394 1.00 0.00 c ATOM 6295 C4* 72 68.440131.845 289.349 1.00 0.00 c ATOM 6296 04* 72 68.019 131.461 288.050 1.00 0.00 0 ATOM 6297 C3* 72 68.158 133.341 289.400 1.00 0.00 c ATOM 6298 03* 72 68.943 134.051 290.377 1.00 0.00 0 ATOM 6299 C2* 72 68.484 133.790 287.971 1.00 0.00 c ATOM 6300 02* 72 69.902 133.931287.878 1.00 0.00 0 ATOM 6301 Cl* 72 68.010 132.594 287.175 1.00 0.00 c ATOM 6302 N9 72 66.658 132.842 286.643 1.00 0.00 N ATOM 6303 C8 72 65.486 132.207 287.010 1.00 0.00 c ATOM 6304 N7 72 64.435 132.641 286.354 1.00 0.00 N ATOM 6305 C5 72 64.954 133.613 285.496 1.00 0.00 c ATOM 6306 C6 72 64.320 134.434 284.546 00 0.00 c ATOM 6307 N6 72 63.029 134.416 284.280 00 0.00 N ATOM 6308 Nl 72 65.147 135.295 283.873 00 0.00 N ATOM 6309 C2 72 66.495 135.334 284.132 00 0.00 c ATOM 6310 N3 72 67.142 134.582 285.021 00 0.00 N ATOM 6311 C4 72 66.312 133.741 285.670 00 0.00 c ATOM 6312 P 73 69.333 135.677 290.822 00 0.00 P ATOM 6313 OlP 73 70.759 135.790 291.263 00 0.00 0 ATOM 6314 02P 73 68.379 135.698 291.962 00 0.00 0 ATOM 6315 05* 73 68.950 136.665 289.643 00 0.00 0 ATOM 6316 C5* 73 69.832 137.771 289.332 00 0.00 c ATOM 6317 C4* 73 69.769 138.021 287.840 00 0.00 c ATOM 6318 04* 73 68.951 137.019 287.228 00 0.00 0 ATOM 6319 C3* 73 69.114 139.343 287.434 00 0.00 c ATOM 6320 03* 73 69.998 140.465 287.507 1.00 0.00 0 ATOM 6321 C2* 73 ^'68.659 139.028 286.011 1.00 0.00 c ATOM 6322 02* 73 69.802 139.198 285.177 1.00 0.00 0 ATOM 6323 Cl* 73 68.266 137.568 286.112 0.00 c ATOM 6324 N9 73 66.793 137.496 286.247 0.00 N ATOM 6325 C8 73 66.056 136.813 287.174 0.00 c ATOM 6326 N7 73 64.763 136.951 287.040 0.00 N ATOM 6327 C5 73 64.637 137.796 285.935 0.00 c ATOM 6328 C6 73 63.490 138.320 285.281 0.00 c - ATOM " -6329- -06 73 62.297 138.138 285.572 1.00 0.00 o-

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ATOM 6678 CA ASP 193 -8.574 46.779 311.440 1.00 0.00 c

ATOM 6679 CA PRO 194 -10.587 44.009 313.142 1.00 0.00 c

ATOM 6680 CA ASP 195 -13.516 46.383 313.759 1.00 0.00 c

ATOM 6681 CA LEU 196 -14.380 46.533 310.072 1.00 0.00 c

ATOM 6682 CA VAL 197 -14.544 42.796 309.574 1.00 0.00 c

ATOM 6683 CA ASP 198 -17.884 41.257 310.481 00 0.00 c

ATOM 6684 CA TYR 199 -16.516 37.708 310.700 00 0.00 c

ATOM 6685 CA ILE 200 -12.779 37.720 311.362 00 0.00 c

ATOM 6686 CA ILE 201 -10.440 34.785 310.790 00 00 c

ATOM 6687 CA PRO 202 -7.352 36.124 312.622 00 00 c

ATOM 6688 CA GLY 203 -4.294 34.468 311.179 00 00 c

ATOM 6689 CA ASN 204 -1.500 34.694 308.625 00 0.00 c

ATOM 6690 CA ASP 205 -3.037 36.784 305.798 00 0.00 c

ATOM 6691 CA ASP 206 0.040 35.912 303.780 00 0.00 c

ATOM 6692 CA ALA 207 1.747 32.607 302.937 00 0.00 c

ATOM 6693 CA ILE 208 -0.008 30.111 300.685 00 0.00 c

ATOM 6694 CA ARG 209 0.266 27.269 303.199 00 0.00 c

ATOM 6695 CA SER 210 184 29.373 305.258 1.00 0.00 c

ATOM 6696 CA ILE 211 502 31.102 302.793 00 0.00 c

ATOM 6697 CA GLN 212 958 27.740 301.078 00 0.00 c

ATOM 6698 CA LEU 213 -5.972 26.034 304.315 00 0.00 c

ATOM 6699 CA ILE 214 -8.620 28.444 305.539 00 0.00 c

ATOM 6700 CA LEU 215 -10.176 29.171 302.169 00 0.00 c

ATOM 6701 CA SER 216 -10.177 25.548 301.014 00 0.00 c

ATOM 6702 CA ARG 217 -12.061 24.509 304.168 1.00 0.00 c

ATOM 6703 CA ALA 218 -14.435 27.447 304.067 00 0.00 c

ATOM 6704 CA VAL 219 -15.298 26.078 300.607 00 0.00 c

ATOM 6705 CA ASP 220 -15.673 22.452 301.672 00 0.00 c

ATOM 6706 CA LEU 221 -18.100 23.846 304.238 00 0.00 c

ATOM 6707 CA ILE 222 -20.038 25.641 301.487 00 0.00 c

ATOM 6708 CA ILE 223 -20.495 22.384 299.557 00 0.00 c

ATOM 6709 CA GLN 224 -20.879 20.244 302.662 1.00 0.00 c

ATOM 6710 CA ALA 225 -23.761 22.555 303.519 00 0.00 c

ATOM 6711 CA ARG 226 -25.264 22.382 300.052 00 0.00 c

ATOM 6712 CA GLY 227 -25.205 18.605 299.882 00 0.00 c

ATOM 6713 CA GLY 228 -22.299 17.966 297.555 00 0.00 c

ATOM 6714 CA VAL 229 -20.240 15.339 299.384 00 00 c

ATOM 6715 CA VAL 230 -17.290 16.738 297.439 00 00 c

ATOM 6716 CA GLU 231 -13.788 15.251 297.491 00 0.00 c

ATOM 6717 CA PRO 232 -10.575 16.964 298.793 00 0.00 c

ATOM 6718 CA SER 233 -9.203 20.244 297.401 00 00 c

ATOM 6719 CA PRO 234 -6.886 20.470 294.329 1.00 00 c

ATOM 6720 CA SER 235 -5.323 23.756 295.522 1.00 0.00 c

ATOM 6721 CA TYR 236 -2.857 22.031 297.854 1.00 0.00 c

ATOM 6722 CA ALA 237 -0.916 21.407 294.629 1.00 0.00 c

ATOM 6723 CA LEU 238 -0.369 25.172 294.434 1.00 0.00 c

ATOM 6724 CA VAL 239 1.189 25.011297.885 1.00 0.00 c

ATOM 6725 CA GLN 240 4.433 23.810 296.264 1.00 0.00 c

TER 6726 GLN 240

ATOM 6727 CA GLY 2 -19.153 80.396 263.877 0.00 c

ATOM 6728 CA ASN 3 -18.218 76.959 262.561 0.00 c

ATOM 6729 CA LYS 4 -19.812 73.682 261.312 0.00 c

ATOM 6730 CA ILE 5 -21.373 72.986 257.896 0.00 c

ATOM 6731 CA HIS 6 -24.973 72.299 257.040 0.00 c

ATOM 6732 CA PRO 7 -25.485 68.663 258.050 0.00 c

ATOM 6733 CA ILE -27.447 68.068 254.856 00 c

ATOM 6734 CA GLY 9 -25.325 69.834 252.265 00 c

ATOM 6735 CA PHE 10 -22.434 68.043 253.911 00 c

ATOM 6736 CA ARG 11 -23.957 64.616 253.241 0.00 c

ATOM 6737 CA LEU 12 -25.666 65.162 249.864 0.00 c

ATOM 6738 CA GLY 13 -23.288 62.616 248.393 00 c

ATOM 6739 CA ILE 14 -24.757 60.017 250.730 00 c

ATOM 6740 CA THR 15 -27.401 59.712 253.472 0.00 c

ATOM 6741 CA ARG 16 -29.510 62.505 251.915 0.00 c

ATOM 6742 CA ASP 17 -30.836 63.205 248.385 0.00 c

ATOM 6743 CA TRP 18 -31.537 66.585 246.774 0.00 c

ATOM 6744 CA GLU 19 -34.836 68.500 246.856 0.00 c

ATOM 6745 CA SER 20 -34.743 69.083 243.081 0.00 c

ATOM 6746 CA ARG 21 -33.336 66.218 241.010 0.00 c

ATOM 6747 CA TRP 22 -33.327 66.930 237.285 0.00 c

ATOM 6748 CA TYR 23 -30.744 67.419 234.549 0.00 c

ATOM 6749 CA ALA 24 -30.480 70.621 232.499 0.00 c

ATOM 6750 CA GLY 25 -28.048 73.474 232.168 0.00 c

ATOM 6751 CA LYS 26 -26.423 76.193 230.120 0.00 c

ATOM 6752 CA LYS 27 -29.242 78.412 228.867 0.00 c

ATOM 6753 CA GLN 28 -31.968 76.841 230.978 0.00 c

ATOM 6754 CA TYR 29 -30.681 75.856 234.426 0.00 c

ATOM 6755 CA ARG 30 -30.971 79.375 235.860 0.00 c

ATOM 6756 CA HIS 31 -34.497 79.766 234.434 0.00 c

ATOM 6757 CA LEU 32 -35.523 76.210 235.254 0.00 c

ATOM 6758 CA LEU 33 -34.285 76.760 238.820 0.00 c

ATOM 6759 CA LEU 34 -35.726 80.174 239.513 0.00 c

ATOM 6760 CA GLU 35 -39.002 78.372 238.894 0.00 c

ATOM 6761 CA ASP 36 -38.494 75.776 241.638 0.00 c

ATOM 6762 CA GLN 37 -38.108 78.652 244.093 0.00 c

ATOM 6763 CA ARG 38 -41.282 80.301 242.800 0.00 c

ATOM- 6764. CA H.E -39- -42.-969 76τ961- 243.426 0.00 c

Appendix 1 — 337 of372 m σs uuuuuuυuuuouυυυuuυuuuυuuuuυuuuuuυuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuυuuuuuuuuuuuuuuuuuuuuu

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ATOM 6852 CA ARG F 127 -44.784 82.849 274.433 1.00 0.00 c

ATOM 6853 CA PHE F 128 -44.038 79.427 275.947 1.00 0.00 c

ATOM 6854 CA ALA F 129 -41.074 78.774 278.237 1.00 0.00 c

ATOM 6855 CA VAL F 130 -38.252 78.230 275.757 1.00 0.00 c

ATOM 6856 CA ARG F 131 -36.133 75.746 277.692 1.00 0.00 c

ATOM 6857 CA ARG F 132 -39.264 73.666 278.384 1.00 0.00 c

ATOM 6858 CA ALA F 133 -40.538 73.700 274.807 1.00 0.00 c

ATOM 6859 CA ILE F 134 -37.058 72.524 273.869 1.00 0.00 c

ATOM 6860 CA LYS F 135 -36.680 69.713 276.414 1.00 0.00 c

ATOM 6861 CA GLN F 136 -40.203 68.596 275.492 1.00 0.00 c

ATOM 6862 CA ALA F 137 -39.385 68.535 271.785 1.00 0.00 c

ATOM 6863 CA VAL F 138 -36.197 66.552 272.334 1.00 0.00 c

ATOM 6864 CA GLN F 139 -38.224 64.139 274.400 1.00 0.00 c

ATOM 6865 CA ARG F 140 -40.981 63.688 271.800 1.00 0.00 c

ATOM 6866 CA VAL F 141 -38.379 63.085 269.080 1.00 0.00 c

ATOM 6867 CA MET F 142 -36.295 60.939 271.359 1.00 0.00 c

ATOM 6868 CA GLU F 143 -39.440 59.233 272.683 1.00 0.00 c

ATOM 6869 CA SER F 144 -40.609 58.035 269.255 1.00 0.00 c

ATOM 6870 CA GLY F 145 -37.713 56.260 267.579 1.00 0.00 c

ATOM 6871 CA ALA F 146 -34.555 58.261 266.832 1.00 0.00 c

ATOM 6872 CA LYS F 147 -31.136 57.086 267.975 1.00 0.00 c

ATOM 6873 CA GLY F 148 -30.427 60.712 268.858 1.00 0.00 c

ATOM 6874 CA ALA F 149 -31.784 64.261 268.722 1.00 0.00 c

ATOM 6875 CA LYS F 150 -30.960 67.864 269.645 1.00 0.00 c

ATOM 6876 CA VAL F 151 -32.669 71.263 269.528 1.00 0.00 c

ATOM 6877 CA ILE F 152 -31.147 74.747 269.618 1.00 0.00 c

ATOM 6878 CA VAL F 153 -32.902 78.065 270.115 1.00 0.00 c

ATOM 6879 CA SER F 154 -31.163 81.311 269.149 1.00 0.00 c

ATOM 6880 CA GLY F 155 -31.276 84.313 271.446 1.00 0.00 c

ATOM 6881 CA ARG F 156 -33.457 86.799 273.330 1.00 0.00 c

ATOM 6882 CA ILE F 157 -34.985 83.867 275.102 1.00 0.00 c

ATOM 6883 CA GLY F 158 -38.056 85.140 276.907 1.00 0.00 c

ATOM 6884 CA GLY F 159 -37.611 88.529 275.295 1.00 0.00 c

ATOM 6885 CA ALA F 160 -34.553 89.064 277.497 1.00 0.00 c

ATOM 6886 CA GLU F 161 -32.486 92.130 276.543 1.00 0.00 c

ATOM 6887 CA GLN F 162 -29.380 89.894 276.336 1.00 0.00 c

ATOM 6888 CA ALA F 163 -29.459 87.314 273.538 1.00 0.00 c

ATOM 6889 CA ARG F 164 -28.776 83.824 274.859 1.00 0.00 c

ATOM 6890 CA THR F 165 -28.719 80.340 273.337 1.00 0.00 c

ATOM 6891 CA GLU F 166 -30.551 77.251 274.567 1.00 0.00 c

ATOM 6892 CA TRP F 167 -29.593 73.604 274.217 1.00 0.00 c

ATOM 6893 CA ALA F 168 -31.045 70.103 274.792 1.00 0.00 c

ATOM 6894 CA ALA F 169 -29.859 66.792 273.373 1.00 0.00 c

ATOM 6895 CA GLN F 170 -30.056 62.979 273.832 1.00 0.00 c

ATOM 6896 CA GLY F 171 -28.271 59.951 272.323 1.00 0.00 c

ATOM 6897 CA ARG F 172 -25.636 59.965 269.568 1.00 0.00 c

ATOM 6898 CA VAL F 173 -25.880 62.970 267.227 1.00 0.00 c

ATOM 6899 CA PRO F 174 -22.471 62.733 265.406 1.00 0.00 c

ATOM 6900 CA LEU F 175 -22.281 65.773 263.169 1.00 0.00 c

ATOM 6901 CA HIS F 176 -18.799 64.642 262.222 1.00 0.00 c

ATOM 6902 CA THR F 177 -19.589 61.123 261.103 1.00 0.00 c

ATOM 6903 CA LEU F 178 -20.105 61.451 257.363 1.00 0.00 c

ATOM 6904 CA ARG F 179 -22.723 58.710 257.124 1.00 0.00 c

ATOM 6905 CA ALA F 180 -24.973 59.309 260.147 1.00 0.00 c

ATOM 6906 CA ASN F 181 -28.137 60.464 258.419 1.00 0.00 c

ATOM 6907 CA ILE F 182 -29.116 63.386 260.506 1.00 0.00 c

ATOM 6908 CA ASP F 183 -32.220 65.328 259.579 1.00 0.00 c

ATOM 6909 CA TYR F 184 -31.606 69.043 259.917 1.00 0.00 c

ATOM 6910 CA GLY F 185 -34.403 71.512 260.295 1.00 0.00 c

ATOM 6911 CA PHE F 186 -34.477 75.238 260.868 1.00 0.00 c

ATOM 6912 CA ALA F 187 -37.418 77.333 261.942 1.00 0.00 c

ATOM 6913 CA LEU F 188 -37.552 81.123 262.260 1.00 0.00 c

ATOM 6914 CA ALA F 189 -39.852 82.838 264.804 1.00 0.00 c

ATOM 6915 CA ARG F 190 -40.849 86.475 264.242 1.00 0.00 c

ATOM 6916 CA THR F 191 -41.626 88.209 267.552 1.00 0.00 c

ATOM 6917 CA THR F 192 -42.596 91.418 269.297 1.00 0.00 c

ATOM 6918 CA TYR F 193 -38.994 91.638 270.432 1.00 0.00 c

ATOM 6919 CA GLY F 194 -37.332 90.037 267.416 1.00 0.00 c

ATOM 6920 CA VAL F 195 -36.404 87.019 265.311 1.00 0.00 c

ATOM 6921 CA LEU F 196 -35.203 83.858 267.069 1.00 0.00 c

ATOM 6922 CA GLY F 197 -33.894 80.957 265.001 1.00 0.00 c

ATOM 6923 CA VAL F 198 -34.708 77.347 265.876 1.00 0.00 c

ATOM 6924 CA LYS F 199 -32.615 74.341 264.955 1.00 0.00 c

ATOM 6925 CA ALA F 200 -33.664 70.703 265.105 1.00 0.00 c

ATOM 6926 CA TYR F 201 -31.281 67.763 264.647 1.00 0.00 c

ATOM 6927 CA ILE F 202 -32.509 64.176 264.445 1.00 0.00 c

ATOM 6928 CA PHE F 203 -30.337 61.090 264.186 1.00 0.00 c

ATOM 6929 CA LEU F 204 -31.634 57.823 262.690 1.00 0.00 c

ATOM 6930 CA GLY F 205 -29.824 54.550 262.101 1.00 0.00 c

ATOM 6931 CA GLU F 206 -26.469 55.080 260.433 1.00 0.00 c

ATOM 6932 CA VAL F 207 -25.036 53.000 257.521 1.00 0.00 c

TER 6933 VAL F 207

ATOM 6934 CA GLY G 2 -66.665 98.917 308.983 1.00 0.00 c

ATOM 6935 CA ARG G 3 -66.266 95.251 308.066 1.00 0.00 c

ATOM 6936 CA TYR G 4 -65.305 95.121 304.398 1.00 0.00 c

ATOM 6937 CA ILE G 5 -68.513 95.734 302.431 1.00 0.00 c

ATOM^* 6938 CA "GLY G 6 -67.692 95.373 298.746 1.00 0.00 - c

Appendix 1 — 339 of 372 ATOM 6939. CA PRO 7 -67. 760 92.791295.950 00 0.00 c ATOM 6940 CA VAL 8 -67.628 89.467 297.775 00 0.00 c ATOM 6941 CA CYS 9 -67.793 86.706 295.184 00 0.00 c ATOM 6942 CA ARG 10 -64.404 88.186 294.224 00 0.00 c ATOM 6943 CA LEU 11 -62.888 86.905 297.473 00 0.00 c ATOM 6944 CA CYS 12 -64.464 83. 515 296.726 00 0.00 c ATOM 6945 CA ARG 13 -62.353 83. 718 293.546 00 0.00 c ATOM 6946 CA ARG 14 -59.030 84.935 295.010 1.00 0.00 c ATOM 6947 CA GLU 15 -59.059 82.082 297.520 1.00 0.00 c ATOM 6948 CA GLY 16 -59.938 79.852 294.595 1.00 0.00 c ATOM 6949 CA VAL 17 -62.203 78.123 297.097 1.00 0.00 c ATOM 6950 CA LYS 18 -65.942 78.515 297.527 1.00 0.00 c ATOM 6951 CA LEU 19 -66.969^' 80.947 300.222 1.00 0.00 c ATOM 6952 CA TYR 20 -70. 504 81.139 301.452 1.00 0.00 c ATOM 6953 CA LEU 21 -70.735 84.894 301.816 1.00 0.00 c ATOM 6954 CA LYS 22 -74.240 84.975 300.372 1.00 0.00 c ATOM 6955 CA GLY 23 -76.034 81.931 301.712 1.00 0.00 c ATOM 6956 CA GLU 24 -78. 388 81.401298.771 1.00 0.00 c ATOM 6957 CA ARG 25 -77.077 81.798 295.213 1.00 0.00 c ATOM 6958 CA CYS 26 -73.692 80. 535 296.363 1.00 0.00 c ATOM 6959 CA TYR 27 -75.478 77. 359 295.209 1.00 0.00 c ATOM 6960 CA SER 28 -77.409 78.409 292.118 1.00 0.00 c ATOM 6961 CA PRO 29 -74.780 78.147 289.284 1.00 0.00 c ATOM 6962 CA LYS 30 -73. 502 81.646 290.000 .00 0.00 c ATOM 6963 CA CYS 31 -71.124 81.683 293.012 .00 0.00 c ATOM 6964 CA ALA 32 -68.830 82.472 290.082 .00 0.00 c ATOM 6965 CA MET 33 -66.662 79.668 291.425 .00 0.00 c ATOM 6966 CA GLU 34 -68.869 77.930288.926 .00 0.00 c ATOM 6967 CA ARG 35 -67.121 78.238 285.556 .00 0.00 c ATOM 6968 CA ARG 36 -64.718 81.048 286.609 1.00 0.00 c ATOM 6969 CA PRO 37 -62. 793 79.933 289.784 1.00 0.00 c ATOM 6970 CA TYR 38 -59.744 81.947 288.821 1.00 0.00 c ATOM 6971 CA PRO 39 -58. 721 85.110 290.732 1.00 0.00 c ATOM 6972 CA PRO 40 -60 , 235 88. 518 289.826 1.00 0.00 c ATOM 6973 CA GLY 41 -58. 509 91.113 287.665 1.00 0.00 c ATOM 6974 CA GLN 42 -56.638 91.618284.413 1.00 0.00 c ATOM 6975 CA HIS 43 -54.369 88.700 285.307 1.00 0.00 c ATOM 6976 CA GLY 44 -56.677 86.047 286.736 1.00 0.00 c ATOM 6977 CA GLN 45 -56. 307 83.706 283.769 1.00 0.00 c ATOM 6978 CA LYS 46 -52. 501 83.892 283.592 1.00 0.00 c ATOM 6979 CA ARG 47 -50.452 81.020 285.047 1.00 0.00 c ATOM 6980 CA ALA 48 -49. 783 81.096 288.795 1.00 0.00 c ATOM 6981 CA ARG 49 -46.250 80.929 290.201 1.00 0.00 c ATOM 6982 CA ARG 50 -45.031 78.796 293.100 ,00 0.00 c ATOM 6983 CA PRO 51 -46.252 80.801296.145 ,00 0.00 c ATOM 6984 CA SER 52 -43.828 81.758 298.921 ,00 0.00 c ATOM 6985 CA ASP 53 -44.177 80.291 302.409 ,00 0.00 c ATOM 6986 CA TYR 54 -45 .473 83.751 303.294 ,00 0.00 c ATOM 6987 CA ALA 55 -47.972 83.795 300.419 ,00 0.00 c ATOM 6988 CA VAL 56 -49.341 80.439 301.519 ,00 0.00 c ATOM 6989 CA ARG 57 -49. 691 81. 395 305.191 1.00 0.00 c ATOM 6990 CA LEU 58 -51.024 84.749 304.134 .00 0.00 c ATOM 6991 CA ARG 59 -53.657 83.243 301.835 .00 0.00 c ATOM 6992 CA GLU 60 -54.664 80.685 304.443 .00 0.00 c ATOM 6993 CA LYS 61 -55 .373 83.296 307.129 .00 0.00 c ATOM 6994 CA GLN 62 -57. 198 85.631 304.724 .00 0.00 c ATOM 6995 CA LYS 63 -59.457 82.699 303.967 .00 0.00 c ATOM 6996 CA LEU 64 -60.321 81.621 307.513 .00 0.00 c ATOM 6997 CA ARG 65 -60.915 85. 315 308.151 .00 0.00 c ATOM 6998 CA ARG 66 -62.965 86.412 305.156 1.00 0.00 c ATOM 6999 CA ILE 67 -65 .169 83.449 305.988 1.00 0.00 c ATOM 7000 CA TYR 68 -66.396 85.288 309.071 1.00 0.00 c ATOM 7001 CA GLY 69 -66.285 88.703 307.411 00 0.00 c ATOM 7002 CA ILE 70 -64.206 89.966 310.335 ,00 0.00 c ATOM 7003 CA SER 71 -61. 585 92.723 310.558 ,00 .00 c ATOM 7004 CA GLU 72 -57.964 91.728 310.978 00 .00 c ATOM 7005 CA ARG 73 -58.003 93.903 314.087 00 .00 c ATOM 7006 CA GLN 74 -60.698 91.800 315.818 1.00 .00 c ATOM 7007 CA PHE 75 -59. 537 88.567 314.215 1.00 .00 c ATOM 7008 CA ARG 76 -56.004 88.997 315.618 1.00 0.00 c ATOM 7009 CA ASN 77 -57.186 89.644 319.174 1.00 0.00 c ATOM 7010 CA LEU 78 -59.257 86.456 319.094 1.00 0.00 c ATOM 7011 CA PHE 79 -56.160 84.595 317.996 1.00 0.00 c ATOM 7012 CA GLU 80 -53.953 86.057 320.731 1.00 0.00 c ATOM 7013 CA GLU 81 -56.769 84.991 323.048 1.00 0.00 c ATOM 7014 CA ALA 82 -56.815 81.439 321.792 1.00 0.00 c ATOM 7015 CA SER 83 -53.040 81.481 322.177 1.00 0.00 c ATOM 7016 CA LYS 84 -53.027 82.176 325.895 1.00 0.00 c ATOM 7017 CA LYS 85 -55 . . 922 79.937 326.871 .00 0.00 c ATOM 7018 CA LYS 86 -55..131 76.263 327.452 .00 0.00 c ATOM 7019 CA GLY 87 -55.651 73.778 324.635 .00 0.00 c ATOM 7020 CA VAL 88 -54. 577 73.422 321.034 .00 0.00 c ATOM 7021 CA THR 89 -54. 537 77.058 320.024 .00 0.00 c ATOM 7022 CA GLY 90 -55 .659 76.058 316.542 .00 0.00 c ATOM 7023 CA SER 91 -59.078 74.720 317.445 1.00 0.00 c ATOM 7024 CA VAL 92 -59. 582 76.892 320.536 1.00 0.00 c ATOM 7025- CA- PHE G- 93 -59: 307 79.767 318.057 1:00- 0.00 c

Appendix 1—340 of372 ATOM 7026 CA LEU G 94 -61.982 78.312 315.792 1.00 0.00 c

ATOM 7027 CA GLY G 95 -64.182 77.754 318.830 1.00 0.00 c

ATOM 7028 CA LEU G 96 -64.169 81.460 319.616 1.00 0.00 c

ATOM 7029 CA LEU G 97 -64.793 82.366 316.000 1.00 0.00 c

ATOM 70,30 CA GLU G 98 -67.883 80.142 316.018 1.00 0.00 c

ATOM 7031 CA SER G 99 -69.104 81.709 319.287 1.00 0.00 c

ATOM 7032 CA ARG G 100 -69.796 85.108 317.755 1.00 0.00 c

ATOM 7033 CA LEU G 101 -73.474 85.864 318.237 1.00 0.00 c

ATOM 7034 CA ASP G 102 -73.610 86.994 314.632 1.00 0.00 c

ATOM 7035 CA ASN G 103 -72.090 83.680 313.536 1.00 0.00 c

ATOM 7036 CA VAL G 104 -74.429 81.574 315.628 1.00 0.00 c

ATOM 7037 CA VAL G 105 -77.457 83.326 314.150 1.00 0.00 c

ATOM 7038 CA TYR G 106 -76.120 82.300 310.726 1.00 0.00 c

ATOM 7039 CA ARG G 107 -75.401 78.801 311.999 1.00 0.00 c

ATOM 7040 CA LEU G 108 -78.979 78.538 313.340 1.00 0.00 c

ATOM 7041 CA GLY G 109 -80.510 79.364 309.970 1.00 0.00 c

ATOM 7042 CA PHE G 110 -82.107 82.631 311.053 1.00 0.00 c

ATOM 7043 CA ALA G 111 -80.106 ^"W.458 308.395 1.00 0.00 c

ATOM 7044 CA VAL G 112 -79.095 oV.161 304.981 1.00 0.00 c

ATOM 7045 CA SER G 113 -75.579 84.583 305.150 1.00 0.00 c

ATOM 7046 CA ARG G 114 -73.126 85.728 307.807 1.00 0.00 c

ATOM 7047 CA ARG G 115 -73.541 89.312 306.667 1.00 0.00 c

ATOM 7048 CA GLN G 116 -77.341 89.108 306.897 1.00 0.00 c

ATOM 7049 CA ALA G 117 -77.076 87.648 310.391 1.00 0.00 c

ATOM 7050 CA ARG G 118 -74.741 90.492 311.314 1.00 0.00 c

ATOM 7051 CA GLN G 119 -77.503 92.939 310.386 1.00 0.00 c

ATOM 7052 CA LEU G 120 -80.264 91.010 312.128 1.00 0.00 c

ATOM 7053 CA VAL G 121 -78.230 91.109 315.320 1.00 0.00 c

ATOM 7054 CA ARG G 122 -77.405 94.766 314.650 1.00 0.00 c

ATOM 7055 CA HIS G 123 -80.959 95.940 313.885 1.00 0.00 c

ATOM 7056 CA GLY G 124 -82.116 94.320 317.159 1.00 0.00 c

ATOM 7057 CA HIS G 125 -84.022 91.418 315.559 1.00 0.00 c

ATOM 7058 CA ILE G 126 -82.153 89.005 317.873 1.00 0.00 c

ATOM 7059 CA THR G 127 -82.299 87.792 321.472 1.00 0.00 c

ATOM 7060 CA VAL G 128 -80.032 86.062 323.992 1.00 0.00 c

ATOM 7061 CA ASN G 129 -81.812 84.640 327.033 1.00 0.00 c

ATOM 7062 CA GLY G 130 -84.508 87.219 326.550 1.00 0.00 c

ATOM 7063 CA ARG G 131 -82.471 90.442 326.701 1.00 0.00 c

ATOM 7064 CA ARG G 132 -81.866 91.555 323.133 1.00 0.00 c

ATOM 7065 CA VAL G 133 -78.278 91.939 321.972 1.00 0.00 c

ATOM 7066 CA ASP G 134 -77.229 94.004 318.937 1.00 0.00 c

ATOM 7067 CA LEU G 135 -73.496 93.300 319.277 1.00 0.00 c

ATOM 7068 CA PRO G 136 -72.261 91.006 316.477 1.00 0.00 c

ATOM 7069 CA SER G 137 -69.017 90.419 318.332 1.00 0.00 c

ATOM 7070 CA TYR G 138 -71.041 89.244 321.322 1.00 0.00 c

ATOM 7071 CA ARG G 139 -69.648 85.954 322.621 1.00 0.00 c

ATOM 7072 CA VAL G 140 -72.308 83.265 323.019 1.00 0.00 c

ATOM 7073 CA ARG G 141 -71.574 80.823 325.865 1.00 0.00 c

ATOM 7074 CA PRO G 142 -72.761 77.201 326.164 1.00 0.00 c

ATOM 7075 CA GLY G 143 -76.300 77.187 327.501 1.00 0.00 c

ATOM 7076 CA ASP G 144 -77.659 80.318 325.883 1.00 0.00 c

ATOM 7077 CA GLU G 145 -80.935 80.499 323.958 1.00 0.00 c

ATOM 7078 CA ILE G 146 -80.762 82.512 320.764 1.00 0.00 c

ATOM 7079 CA ALA G 147 -84.269 83.506 319.779 1.00 0.00 c

ATOM 7080 CA VAL G 148 -85.587 85.776 317.082 1.00 0.00 c

ATOM 7081 CA ALA G 149 -87.016 89.061 318.334 1.00 0.00 c

ATOM 7082 CA GLU G 150 -90.744 88.774 318.948 1.00 0.00 c

ATOM 7083 CA LYS G 151 -91.500 92.007 317.136 1.00 0.00 c

ATOM 7084 CA SER G 152 -89.574 90.579 314.181 1.00 0.00 c

ATOM 7085 CA ARG G 153 -91.019 87.052 314.326 1.00 0.00 c

ATOM 7086 CA ASN G 154 -93.542 88.440 311.859 1.00 0.00 c

ATOM 7087 CA LEU G 155 -90.887 89.853 309.534 1.00 0.00 c

ATOM 7088 CA GLU G 156 -91.181 88.447 306.029 1.00 0.00 c

ATOM 7089 CA LEU G 157 -87.454 87.684 305.959 1.00 0.00 c

ATOM 7090 CA ILE G 158 -87.458 85.748 309.221 1.00 0.00 c

ATOM 7091 CA ARG G 159 -90.484 83.685 308.225 1.00 0.00 c

ATOM 7092 CA GLN G 160 -88.942 82.603 304.900 1.00 0.00 c

ATOM 7093 CA ASN G 161 -85.608 81.509 306.390 1.00 0.00 c

ATOM 7094 CA LEU G 162 -87.153 79.803 309.396 1.00 0.00 c

ATOM 7095 CA GLU G 163 -89.531 78.087 306.973 1.00 0.00 c

ATOM 7096 CA ALA G 164 -86.940 76.604 304.615 1.00 0.00 c

ATOM 7097 CA MET G 165 -85.238 75.807 307.889 1.00 0.00 c

ATOM 7098 CA LYS G 166 -87.863 73.091 308.300 1.00 0.00 c

ATOM 7099 CA GLY G 167 -86.069 69.769 308.047 1.00 0.00 c

ATOM 7100 CA ARG G 168 -82.589 71.276 307.726 1.00 0.00 c

ATOM 7101 CA LYS G 169 -80.464 69.690 310.451 1.00 0.00 c

ATOM 7102 CA VAL G 170 -78.194 71.696 312.753 1.00 0.00 c

ATOM 7103 CA GLY G 171 -74.622 71.469 314.034 1.00 0.00 c

ATOM 7104 CA PRO G 172 -74.105 68.849 316.802 1.00 0.00 c

ATOM 7105 CA TRP G 173 -73.081 71.675 319.168 1.00 0.00 c

ATOM 7106 CA LEU G 174 -76.350 73.484 318.533 1.00 0.00 c

ATOM 7107 CA SER G 175 -80.102 72.742 318.440 1.00 0.00 c

ATOM 7108 CA LEU G 176 -83.175 74.741 317.497 1.00 0.00 c

ATOM 7109 CA ASP G 177 -86.920 74.848 318.128 1.00 0.00 c

ATOM 7110 CA VAL G 178 -88.214 76.123 314.778 1.00 0.00 c

ATOM 7111 CA GLU G 179 -91.531 76.694 316.579 1.00 0.00 c

-ATOM . . 7112. -CA -•GLY G 180 -90.786 -79.643 318-835 1.00 0.00 c

Appendix 1 — 341 of372 uuuuuu uuuuuuuuuuuuυuuuuuuuuuu uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuy

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ATOM 7461 CA GLU 3 67 39.068 73.367 249.491 1.00 0.00 C

ATOM 7462 CA ASN 3 68 40.780 76.735 250.003 1.00 0.00 C

ATOM 7463 CA VAL 3 69 37.411 78.444 250.487 1.00 0.00 c

ATOM 7464 CA LYS 3 70 36.059 76.181 253.252 1.00 0.00 c

ATOM 7465 CA PRO 3 71 36.291 77.967 256.609 1.00 0.00 c

ATOM 7466 CA ARG 3 72 37.387 75.679 259.443 1.00 0.00 c

ATOM 7467 CA MET 3 73 36.452 78.055 262.276 1.00 0.00 c

ATOM 7468 CA GLU 3 74 33.631 80.576 262.305 1.00 0.00 c

ATOM 7469 CA VAL 3 75 32.117 82.912 264.849 1.00 0.00 c

ATOM 7470 CA ARG 3 76 28.531 82.419 266.058 1.00 0.00 c

ATOM 7471 CA SER 3 77 26.807 85.092 268.117 1.00 0.00 c

ATOM 7472 CA ARG 3 78 25.324 84.344 271.539 1.00 0.00 c

ATOM 7473 CA ARG 3 79 23.886 86.293 274.454 1.00 0.00 c

ATOM 7474 CA VAL 3 80 25.876 85.563 277.594 1.00 0.00 c

ATOM 7475 CA GLY 3 81 25.189 87.613 280.699 1.00 0.00 c

ATOM 7476 CA GLY 3 82 24.343 90.875 278.965 1.00 0.00 c

ATOM 7477 CA ALA 3 83 26.409 91.537 275.842 1.00 0.00 c

ATOM 7478 CA ASN 3 84 26.165 89.265 272.799 1.00 0.00 c

ATOM 7479 CA TYR 3 85 29.612 87.663 272.718 1.00 0.00 c

ATOM 7480 CA GLN 3 86 30.693 86.178 269.377 1.00 0.00 c

ATOM 7481 CA VAL 3 87 31.681 82.608 270.247 1.00 0.00 c

ATOM 7482 CA PRO 3 88 34.210 80.957 267.869 1.00 0.00 c

ATOM 7483 CA MET 3 89 33.731 77.349 266.891 1.00 0.00 c

ATOM 7484 CA GLU 3 90 34.378 74.591 264.384 1.00 0.00 c

ATOM 7485 CA VAL 3 91 32.344 74.257 261.225 1.00 0.00 c

ATOM 7486 CA SER 3 92 30.475 71.099 260.293 1.00 0.00 c

ATOM 7487 CA PRO 3 93 31.788 69.277 257.247 1.00 0.00 c

ATOM 7488 CA ARG 3 94 28.333 69.906 255.798 1.00 0.00 c

ATOM 7489 CA ARG 3 95 28.250 73.649 256.491 1.00 0.00 c

ATOM 7490 CA GLN 3 96 31.794 74.099 255.171 1.00 0.00 c

ATOM 7491 CA GLN 3 97 30.663 73.068 251.724 1.00 0.00 c

ATOM 7492 CA SER 3 98 27.494 75.171 251.695 1.00 0.00 c

ATOM 7493 CA LEU 3 99 29.589 78.204 252.607 1.00 0.00 c

ATOM 7494 CA ALA 3 100 32.429 77.434 250.195 1.00 0.00 c

ATOM 7495 CA LEU 3 101 30.196 77.007 247.148 1.00 0.00 c

ATOM 7496 CA ARG 3 102 28.038 79.950 248.143 1.00 0.00 c

ATOM 7497 CA TRP 3 103 31.058 82.188 248.665 1.00 0.00 c

ATOM 7498 CA LEU 3 104 32.532 81.197 245.312 1.00 0.00 c

ATOM 7499 CA VAL 3 105 29.436 82.080 243.299 1.00 0.00 c

ATOM 7500 CA GLN 3 106 29.103 85.278 245.312 1.00 0.00 c

ATOM 7501 CA ALA 3 107 32.659 86.513 244.788 1.00 0.00 c

ATOM 7502 CA ALA 3 108 32.451 85.281 241.224 1.00 0.00 c

ATOM 7503 CA ASN 3 109 29.467 87.505 240.570 1.00 0.00 c

ATOM 7504 CA GLN 3 110 31.468 90.189 242.333 1.00 0.00 c

ATOM 7505 CA ARG 3 111 34.117 90.181 239.606 1.00 0.00 c

ATOM 7506 CA PRO 3 112 34.237 92.634 236.657 1.00 0.00 c

ATOM 7507 CA GLU 3 113 34.428 90.567 233.435 1.00 0.00 c

ATOM 7508 CA ARG 3 114 31.099 91.083 231.648 1.00 0.00 c

ATOM 7509 CA ARG 3 115 30.605 87.321 231.009 1.00 0.00 c

ATOM 7510 CA ALA 3 116 28.987 85.200 233.702 1.00 0.00 c

ATOM 7511 CA ALA 3 117 30.747 82.024 232.554 1.00 0.00 c

ATOM 7512 CA VAL 3 118 34.101 83.810 232.831 1.00 0.00 c

ATOM 7513 CA ARG 3 119 33.671 85.250 236.299 1.00 0.00 c

ATOM 7514 CA ILE 3 120 33.164 81.695 237.444 1.00 0.00 c

ATOM 7515 CA ALA 3 121 36.090 80.434 235.412 1.00 0.00 c

ATOM 7516 CA HIS 3 122 38.472 83.074 236.730 1.00 0.00 c

ATOM 7517 CA GLU 3 123 37.141 82.976 240.292 1.00 0.00 c

ATOM 7518 CA LEU 3 124 37.705 79.230 240.566 1.00 0.00 c

ATOM 7519 CA MET 3 125 41.301 79.564 239.351 1.00 0.00 c

ATOM 7520 CA ASP 3 126 42.088 82.471 241.688 1.00 0.00 c

ATOM 7521 CA ALA J 127 40.567 80.408 244.489 1.00 0.00 c

ATOM 7522 CA ALA 3 128 42.799 77.483 243.580 1.00 0.00 c

ATOM 7523 CA GLU 3 129 45.901 79.710 243.730 1.00 0.00 c

ATOM 7524 CA GLY 3 130 44.786 80.955 247.130 1.00 0.00 c

ATOM 7525 CA LYS 3 131 43.715 84.417 246.015 1.00 0.00 c

ATOM 7526 CA GLY 3 132 40.380 85.976 245.090 1.00 0.00 c

ATOM 7527 CA GLY 3 133 37.293 87.400 246.758 1.00 0.00 c

ATOM 7528 CA ALA : 134 36.148 83.925 247.748 1.00 0.00 c

ATOM 7529 CA VAL 3 135 39.195 83.042 249.805 1.00 0.00 c

ATOM 7530 CA LYS 3 136 39.132 86.523 251.296 1.00 0.00 c

ATOM 7531 CA LYS 3 137 35.832 85.867 253.078 1.00 0.00 c

ATOM 7532 CA LYS 3 138 37.074 82.448 254.142 1.00 0.00 c

ATOM 7533 CA GLU 3 139 40.239 83.832 255.704 1.00 0.00 c

ATOM 7534 CA ASP 3 140 38.232 86.784 257.067 1.00 0.00 c

ATOM 7535 CA VAL 3 141 35.990 84.363 258.930 1.00 0.00 c

ATOM 7536 CA GLU 3 142 38.831 82.446 260.541 1.00 0.00 c

ATOM 7537 CA ARG 3 143 40.413 85.791 261.437 1.00 0.00 c

ATOM 7538 CA MET 3 144 37.145 86.860 263.073 1.00 0.00 c

ATOM 7539 CA ALA 3 145 37.246 83.664 265.141 1.00 0.00 c

ATOM 7540 CA GLU 3 146 40.582 83.203 266.888 1.00 0.00 c

ATOM 7541 CA ALA 3 147 40.254 86.981 267.429 1.00 -0.00 c

ATOM 7542 CA ASN 3 148 37.370 86.454 269.824 1.00 0.00 c

ATOM 7543 CA ARG 3 149 39.131 83.330 270.993 1.00 0.00 c

ATOM 7544 CA ALA 3 150 38.733 84.556 274.568 1.00 0.00 c

ATOM 7545 CA TYR 3 151 34.980 84.046 274.665 1.00 0.00 c

ATOM^" 7546 ^"CA ALA -3 152 "35.667 -80.-544 273.358 1.00 0.00 - ^"C

ATOM 7547 CA HIS 3 153 35.016 79.050 276.783 1.00 0.00 c

Appendix 1 — 346 of 372 ATOM 7548 CA TYR 3 154 31.348 79.386 275.845 1.00 0.00 c

ATOM 7549 CA ARG 3 155 32.162 76.485 273.507 1.00 0.00 c

ATOM 7550 CA TRP 3 156 28.501 75.842 272.654 1.00 0.00 c

TER 7551 TRP 3 156

ATOM 7552 CA MET K 1 -1.510^' 70.638 341.704 1.00 0.00 c

ATOM 7553 CA LEU K 2 -4.785 68.717 341.350 1.00 0.00 c

ATOM 7554 CA THR K 3 -7.090 71.722 341.321 1.00 0.00 c

ATOM 7555 CA ASP K 4 -10.464 69.896 341.105 1.00 0.00 c

ATOM 7556 CA PRO K 5 -10.600 66.221 342.213 1.00 0.00 c

ATOM 7557 CA ILE K 6 -14.243 65.818 341.176 1.00 0.00 c

ATOM 7558 CA ALA K 7 -13.754 .67.325 337.763 1.00 0.00 c

ATOM 7559 CA ASP K 8 -10.642 65.233 337.416 1.00 0.00 c

ATOM 7560 CA MET K 9 -12.730 62.114 337.889 1.00 0.00 c

ATOM 7561 CA LEU K 10 -15.520 63.000 335.483 1.00 0.00 c

ATOM 7562 CA THR K 11 -12.871 63.670 332.878 1.00 0.00 c

ATOM 7563 CA ARG K 12 -10.915 60.482 333.502 1.00 0.00 c

ATOM 7564 CA ILE K 13 -14.263 58.731 332.929 1.00 0.00 c

ATOM 7565 CA ARG K. 14 -15.152 60.814 329.889 1.00 0.00 c

ATOM 7566 CA ASN K 15 -11.665 60.185 328.507 1.00 0.00 c

ATOM 7567 CA ALA K 16 -11.584 56.418 329.141 1.00 0.00 c

ATOM 7568 CA THR K 17 -15.022 55.764 327.768 1.00 0.00 c

ATOM 7569 CA ARG K 18 -14.167 57.594 324.548 1.00 0.00 c

ATOM 7570 CA VAL K 19 -11.535 54.967 323.842 1.00 0.00 c

ATOM 7571 CA TYR K 20 -13.661 52.238 325.344 1.00 0.00 c

ATOM 7572 CA LYS K 21 -11.539 51.200 328.279 1.00 0.00 c

ATOM 7573 CA GLU K 22 -13.077 48.371 330.296 1.00 0.00 c

ATOM 7574 CA SER K 23 -11.855 49.691 333.675 1.00 0.00 c

ATOM 7575 CA THR K 24 -10.234 53.062 334.654 1.00 0.00 c

ATOM 7576 CA ASP K 25 -8.659 54.235 337.929 1.00 0.00 c

ATOM 7577 CA VAL K 26 -9.170 57.484 339.849 1.00 0.00 c

ATOM 7578 CA PRO K 27 -7.600 58.409 343.212 1.00 0.00 c

ATOM 7579 CA ALA K 28 -10.091 57.591 345.971 1.00 0.00 c

ATOM 7580 CA SER K 29 -11.868 60.186 348.088 1.00 0.00 c

ATOM 7581 CA ARG K 30 -14.972 59.624 350.244 1.00 0.00 c

ATOM 7582 CA PHE K 31 -16.813 62.228 348.173 1.00 0.00 c

ATOM 7583 CA LYS K 32 -15.780 60.745 344.812 1.00 0.00 c

ATOM 7584 CA GLU K 33 -16.969 57.340 345.985 1.00 0.00 c

ATOM 7585 CA GLU K 34 ^" -20.257 58.968 346.955 1.00 0.00 c

ATOM 7586 CA ILE K 35 -20.701 60.183 343.397 1.00 0.00 c

ATOM 7587 CA LEU K 36 -19.789 56.852 341.826 1.00 0.00 c

ATOM 7588 CA ARG K 37 -22.527 55.280 344.011 1.00 0.00 c

ATOM 7589 CA ILE K 38 -25.095 57.261 341.986 1.00 0.00 c

ATOM 7590 CA LEU K 39 -23.361 56.648 338.686 1.00 0.00 c

ATOM 7591 CA ALA K 40 -23.856 52.956 339.265 1.00 0.00 c

ATOM 7592 CA ARG K 41 -27.391 53.084 340.652 1.00 0.00 c

ATOM 7593 CA GLU K 42 -28.477 55.292 337.768 1.00 0.00 c

ATOM 7594 CA GLY K 43 -26.953 52.636 335.548 1.00 0.00 c

ATOM 7595 CA PHE K 44 -24.210 54.749 333.928 1.00 0.00 c

ATOM 7596 CA ILE K 45 -21.376 52.477 334.978 1.00 0.00 c

ATOM 7597 CA LYS K 46 -21.157 48.744 335.539 1.00 0.00 c

ATOM 7598 CA GLY K 47 -19.986 49.767 338.986 1.00 0.00 c

ATOM 7599 CA TYR K 48 -16.715 50.518 340.758 1.00 0.00 c

ATOM 7600 CA GLU K 49 -14.473 49.112 343.496 1.00 0.00 c

ATOM 7601 CA ARG K 50 -11.732 50.175 345.901 1.00 0.00 c

ATOM 7602 CA VAL K 51 -8.257 49.134 344.794 1.00 0.00 c

ATOM 7603 CA ASP K 52 -4.652 49.914 345.738 1.00 0.00 c

ATOM 7604 CA VAL K 53 -2.316 51.312 343.071 1.00 0.00 c

ATOM 7605 CA ASP K 54 1.338 51.615 344.083 1.00 0.00 c

ATOM 7606 CA GLY K 55 0.144 51.488 347.669 1.00 0.00 c

ATOM 7607 CA LYS K 56 -2.298 54.338 347.358 1.00 0.00 c

ATOM 7608 CA PRO K 57 -6.123 54.090 347.323 1.00 0.00 c

ATOM 7609 CA TYR K 58 -7.976 54.246 344.012 1.00 0.00 c

ATOM 7610 CA LEU K 59 -11.419 53.519 342.711 1.00 0.00 c

ATOM 7611 CA ARG K 60 -11.692 51.221 339.704 1.00 0.00 c

ATOM 7612 CA VAL K 61 -14.520 52.454 337.573 1.00 0.00 c

ATOM 7613 CA TYR K 62 -16.068 49.783 335.390 1.00 0.00 c

ATOM 7614 CA LEU K 63 -17.247 51.400 332.199 1.00 0.00 c

ATOM 7615 CA LYS K 64 -20.358 50.392 330.277 1.00 0.00 c

ATOM 7616 CA TYR K 65 -21.222 50.751 326.589 1.00 0.00 c

ATOM 7617 CA GLY K 66 -23.976 49.928 324.166 1.00 0.00 c

ATOM 7618 CA PRO K 67 -23.647 47.006 321.765 1.00 0.00 c

ATOM 7619 CA ARG K 68 -21.527 46.787 318.618 1.00 0.00 c

ATOM 7620 CA ARG K 69 -23.032 48.528 315.587 1.00 0.00 c

ATOM 7621 CA GLN K 70 -23.666 48.035 311.858 1.00 0.00 c

ATOM 7622 CA GLY K 71 -22.106 49.723 308.852 1.00 0.00 c

ATOM 7623 CA PRO K 72 -18.769 51.567 309.058 1.00 0.00 c

ATOM 7624 CA ASP K 73 -17.465 52.376 312.538 1.00 0.00 c

ATOM 7625 CA PRO 74 -18.947 49.549 314.639 1.00 0.00 c

ATOM 7626 CA ARG K 75 -18.068 51.483 317.782 1.00 0.00 c

ATOM 7627 CA PRO K 76 -20.710 51.091 320.503 1.00 0.00 c

ATOM 7628 CA GLU K 77 -22.972 53.983 321.474 1.00 0.00 c

ATOM 7629 CA GLN K 78 -21.842 55.389 324.813 1.00 0.00 c

ATOM 7630 CA VAL K 79 -24.056 54.935 327.846 1.00 0.00 c

ATOM 7631 CA ILE K 80 -22.544 58.173 329.112 1.00 0.00 c

ATOM 7632 CA HIS K 81 -23.132 60.475 326.157 1.00 0.00 c

ATOM 7633 ^" CA HIS K ^■82 ^{' "}-22:444- 63:401^{" '} 328:424^{' '} ι:oσ ^•o.oo ^• c

ATOM 7634 CA ILE K 83 -21.001 64.294 331.811 1.00 0.00 c

Appendix 1 — 347 of 372 uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuυuuuuuuuuuuuuuuuuuuuuuu uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu

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ATOM 7722 CA PHE L 33 16.781 61.782 219.892 1.00 0.00 C

ATOM 7723 CA ASN L 34 19.298 64.613 219.542 1.00 0.00 C

ATOM 7724 CA GLU L 35 16.925 66.395 217.187 1.00 0.00 c

ATOM 7725 CA TYR L 36 13.807- 66.657 219.381 1.00 0.00 c

ATOM 7726 CA PHE L 37 15.944 67.568 222.415 1.00 0.00 c

ATOM 7727 CA GLN L 38 18.127 69.941 220.413 1.00 0.00 c

ATOM 7728 CA GLY L 39 20.202 71.580 223.126 1.00 0.00 c

ATOM 7729 CA LEU L 40 19.020 70.424 226.556 1.00 0.00 c

ATOM 7730 CA VAL L 41 21.814 69.508 228.971 1.00 0.00 c

ATOM 7731 CA ARG L 42 19.383 67.040 230.593 1.00 0.00 c

ATOM 7732 CA ALA L 43 18.327 64.932 227.589 1.00 0.00 c

ATOM 7733 CA VAL L 44 21.168 62.504 228.272 1.00 0.00 c

ATOM 7734 CA ALA L 45 19.121 61.394 231.283 1.00 0.00 c

ATOM 7735 CA ALA L 46 16.348 59.525 229.423 1..00 0.00 c

ATOM 7736 CA LEU L 47 18.758 56.844 228.148 1.00 0.00 c

ATOM 7737 CA GLU L 48 20.400 56.373 231.539 1.00 0.00 c

ATOM 7738 CA PRO L 49 18.345 53.220 232.187 1.00 0.00 c

ATOM 7739 CA LEU L 50 20.100 51.754 229.134 1.00 0.00 c

ATOM 7740 CA ARG L 51 23.700 52.431 230.189 1.00 0.00 c

ATOM 7741 CA ALA L 52 22.315 50.968 233.390 1.00 0.00 c

ATOM 7742 CA VAL L 53 22.635 47.451 231.981 1.00 0.00 c

ATOM 7743 CA ASP L 54 24.879 48.169 228.972 1.00 0.00 c

ATOM 7744 CA ALA L 55 22.213 48.730 226.334 1.00 0.00 c

ATOM 7745 CA LEU L 56 21.973 51.349 223.576 1.00 0.00 c

ATOM 7746 CA GLY L 57 24.698 49.711 221.504 1.00 0.00 c

ATOM 7747 CA ARG L 58 22.583 46.586 221.654 1.00 0.00 c

ATOM 7748 CA PHE L 59 19.043 47.971 221.329 1.00 0.00 c

ATOM 7749 CA ASP L 60 17.193 50.681 219.447 1.00 0.00 c

ATOM 7750 CA ALA L 61 14.156 52.786 220.327 1.00 0.00 c

ATOM 7751 CA TYR L 62 11.095 54.230 218.647 1.00 0.00 c

ATOM 7752 CA ILE L 63 9.362 56.677 220.957 1.00 0.00 c

ATOM 7753 CA THR L 64 6.092 58.601 220.909 1.00 0.00 c

ATOM 7754 CA VAL L 65 5.890 61.444 223.396 1.00 0.00 c

ATOM 7755 CA ARG L 66 2.934 63.755 224.015 1.00 0.00 c

ATOM 7756 CA GLY L 67. 2.075 65.867 227.050 1.00 0.00 c

ATOM 7757 CA GLY L 68 3.766 68.376 229.327 1.00 0.00 c

ATOM 7758 CA GLY L 69 7.187 69.780 228.517 1.00 0.00 c

ATOM 7759 CA LYS L 70 10.394 68.452 226.985 1.00 0.00 c

ATOM 7760 CA SER L 71 11.711 68.094 230.522 1.00 0.00 c

ATOM 7761 CA GLY L 72 8.831 65.994 231.784 1.00 0.00 c

ATOM 7762 CA GLN L 73 8.967 64.012 228.586 1.00 0.00 c

ATOM 7763 CA ILE L 74 12.657 63.356 229.242 1.00 0.00 c

ATOM 7764 CA ASP L 75 11.642 61.696 232.515 1.00 0.00 c

ATOM 7765 CA ALA L 76 8.647 59.830 231.087 1.00 0.00 c

ATOM 7766 CA ILE L 77 10.859 58.504 228.312 1.00 0.00 c

ATOM 7767 CA LYS L 78 13.475 57.633 230.921 1.00 0.00 c

ATOM 7768 CA LEU L 79 10.815 55.554 232.716 1.00 0.00 c

ATOM 7769 CA GLY L 80 9.584 54.038 229.475 1.00 0.00 c

ATOM 7770 CA ILE L 81 13.042 52.799 228.504 1.00 0.00 c

ATOM 7771 CA ALA L 82 13.287 51.551 232.089 1.00 0.00 c

ATOM 7771 CA ARG L 83 10.038 49.558 231.962 1.00 0.00 c

ATOM 7773 CA ALA L 84 10.546 48.127 228.494 1.00 0.00 c

ATOM 7774 CA LEU L 85 14.046 47.008 229.450 1.00 0.00 c

ATOM 7775 CA VAL L 86 12.224 44.734 231.924 1.00 0.00 c

ATOM 7776 CA GLN L 87 9.688 43.062 229.613 1.00 0.00 c

ATOM 7777 CA TYR L 88 12.710 42.144 227.533 1.00 0.00 c

ATOM 7778 CA ASN L 89 14.687 40.661 230.404 1.00 0.00 c

ATOM 7779 CA PRO L 90 12.874 40.647 233.777 1.00 0.00 c

ATOM 7780 CA ASP L 91 16.138 39.693 235.480 1.00 0.00 c

ATOM 7781 CA TYR L 92 17.233 43.332 235.094 1.00 0.00 c

ATOM 7782 CA ARG L 93 15.259 44.865 237.976 1.00 0.00 c

ATOM 7783 CA ALA L 94 17.899 43.710 240.469 1.00 0.00 c

ATOM 7784 CA LYS L 95 20.154 46.509 239.164 1.00 0.00 c

ATOM 7785 CA LEU L 96 17.663 48.718 237.344 1.00 0.00 c

ATOM 7786 CA LYS L 97 15.624 49.391 240.513 1.00 0.00 c

ATOM 7787 CA PRO L 98 18.236 50.081 243.189 1.00 0.00 c

ATOM 7788 CA LEU L 99 18.658 53.240 241.082 1.00 0.00 c

ATOM 7789 CA GLY L 100 14.919 53.805 241.169 1.00 0.00 c

ATOM 7790 CA PHE L 101 14.327 54.181 237.445 1.00 0.00 c

ATOM 7791 CA LEU L 102 11.235 52.002 237.904 1.00 0.00 c

ATOM 7792 CA THR L 103 9.451 54.589 240.027 1.00 0.00 c

ATOM 7793 CA ARG L 104 6.885 57.103 238.815 1.00 0.00 c

ATOM 7794 CA ASP L 105 7.855 60.475 240.273 1.00 0.00 c

ATOM 7795 CA ALA L 106 4.448 61.553 241.616 1.00 0.00 c

ATOM 7796 CA ARG L 107 5.453 65.219 242.014 1.00 0.00 c

ATOM 7797 CA VAL L 108 2.758 67.253 240.233 1.00 0.00 c

ATOM 7798 CA VAL L 109 1.744 70.928 240.187 1.00 0.00 c

ATOM 7799 CA GLU L 110 -0.071 71.959 243.367 1.00 0.00 c

ATOM 7800 CA ARG L 111 -3.614 73.271 243.081 1.00 0.00 c

ATOM 7801 CA LYS L 112 -3.994^' 77.050 243.329 1.00 0.00 c

ATOM 7802 CA LYS L 113 -5.954 77.637 246.550 1.00 0.00 c

ATOM 7803 CA TYR L 114 -8.119 80.718 246.982 1.00 0.00 c

ATOM 7804 CA GLY L 115 -7.141 83.545 249.288 1.00 0.00 c

ATOM 7805 CA LYS L 116 -3.562 82.883 248.253 1.00 0.00 c

ATOM 7806 CA HIS L 117 -1.606 84.014 245.203 1.00 0.00 c

ATOM- ^• -7807 ^■ CA LΎS L 118 - - ^• -0.-180 - 80.685 244.177 1.00 0.00 -c

ATOM 7808 CA ALA L 119 -1.322 77.731 246.309 1.00 0.00 c

Appendix 1 — 349 of 372 ATOM 7809 CA ARG L 120 1.017 78.884 249.030 1.00 0.00 C

ATOM 7810 CA ARG L 121 2.478 82.279 248.195 1.00- 0.00 C

ATOM 7811 CA ALA L 122 0.288 84.238 250.618 1.00 0.00 c

ATOM 7812 CA PRO L 123 -0.420 87.753 250.096 1.00 0.00 c

ATOM 7813 CA GLN L 124 1.777 90.712 251.499 1.00 0.00 c

ATOM 7814 CA TYR L 125 1.192 93.944 253.416 1.00 0.00 c

ATOM 7815 CA SER L 126 1.886 96.159 256.148 1.00 0.00 c

ATOM 7816 CA LYS L 127 0.156 97.400 259.493 1.00 0.00 c

ATOM 7817 CA ARG L 128 0.229 96.557 263.254 1.00 0.00 c

TER 7818 ARG L 128

ATOM 7819 CA LYS M 3 -24.631 52.193 212.554 1.00 0.00 c

ATOM 7820 CA ILE M 4 -26.736 54.182 215.009 1.00 0.00 c

ATOM 7821 CA ARG M 5 -24.447 56.235 217.260 1.00 0.00 c

ATOM 7822 CA ILE M 6 -26.135 57.038 220.560 1.00 0.00 c

ATOM 7823 CA LYS M 7 -24.694 59.566 223.016 1.00 0.00 c

ATOM 7824 CA LEU M 8 -26.162 59.519 226.519 1.00 0.00 c

ATOM 7825 CA ARG M 9 -25.416 62.247 229.053 1.00 0.00 c

ATOM 7826 CA GLY M 10 -26.686 62.761 232.578 1.00 0.00 c

ATOM 7827 CA PHE M 11 -25.948 64.010 236.074 1.00 0.00 c

ATOM 7828 CA ASP M 12 -26.528 60.739 237.904 1.00 0.00 c

ATOM 7829 CA HIS M 13 -23.964 58.050 237.111 1.00 0.00 c

ATOM 7830 CA LYS M 14 -26.695 55.494 237.818 1.00 0.00 c

ATOM 7831 CA THR M 15 -29.523 57.128 235.914 1.00 0.00 c

ATOM 7832 CA LEU M 16 -27.294 56.507 232.886 1.00 0.00 c

ATOM 7833 CA ASP M 17 -25.819 53.097 233.596 1.00 0.00 c

ATOM 7834 CA ALA M 18 -29.480 52.217 234.114 1.00 0.00 c

ATOM 7835 CA SER M 19 -30.698 54.097 231.044 1.00 0.00 c

ATOM 7836 CA ALA M 20 -27.895 53.222 228.614 1.00 0.00 c

ATOM 7837 CA GLN M 21 -27.934 49.636 229.890 1.00 0.00 c

ATOM 7838 CA LYS M 22 -31.573 49.217 228.868 1.00 0.00 c

ATOM 7839 CA ILE M 23 -30.719 50.383 225.368 1.00 0.00 c

ATOM 7840 CA VAL M 24 -28.063 47.655 225.227 1.00 0.00 c

ATOM 7841 CA GLU M 25 -30.205 44.687 226.301 1.00 0.00 c

ATOM 7842 CA ALA M 26 -33.076 45.847 224.099 1.00 0.00 c

ATOM 7843 CA ALA M 27 -31.463 46.169 220.663 1.00 0.00 c

ATOM 7844 CA ARG M 28 -29.376 43.056 221.474 1.00 0.00 c

ATOM 7845 CA ARG M 29 . -32.319 41.183 219.956 1.00 0.00 c

ATOM 7846 CA SER M 30 -33.035 43.078 216.729 1.00 0.00 c

ATOM 7847 CA GLY M 31 -29.746 44.353 215.302 1.00 0.00 c

ATOM 7848 CA ALA M 32 -26.013 43.727 215.681 1.00 0.00 c

ATOM 7849 CA GLN M 33 -24.702 43.058 219.190 1.00 0.00 c

ATOM 7850 CA VAL M 34 -23.924 46.609 220.310 1.00 0.00 c

ATOM 7851 CA SER M 35 -20.463 48.021 221.148 1.00 0.00 c

ATOM 7852 CA GLY M 36 -21.299 47.858 224.849 1.00 0.00 c

ATOM 7853 CA PRO M 37 -21.968 51.101 226.736 1.00 0.00 c

ATOM 7854 CA ILE M 38 -18.580 52.808 226.447 1.00 0.00 c

ATOM 7855 CA PRO M 39 -17.982 55.346 229.288 1.00 0.00 c

ATOM 7856 CA LEU M 40 -16.314 58.599 228.149 1.00 0.00 c

ATOM 7857 CA PRO M 41 -14.648 61.264 230.353 1.00 0.00 c

ATOM 7858 CA THR M 42 -16.771 63.370 232.696 1.00 0.00 c

ATOM 7859 CA ARG M 43 -16.680 67.178 232.557 1.00 0.00 c

ATOM 7860 CA VAL M 44 -16.781 68.838 235.986 1.00 0.00 c

ATOM 7861 CA ARG M 45 -17.858 72.415 236.737 1.00 0.00 c

ATOM 7862 CA ARG M 46 -16.463 73.994 239.928 1.00 0.00 c

ATOM 7863 CA PHE M 47 -18.127 76.936 241.655 1.00 0.00 c

ATOM 7864 CA THR M 48 -15.943 78.237 244.425 1.00 0.00 c

ATOM 7865 CA VAL M 49 -17.971 80.625 246.524 1.00 0.00 c

ATOM 7866 -CA ILE M 50 -17.257 82.697 249.639 1.00 0.00 c

ATOM 7867 CA ARG M 51 -19.296 81.140 252.457 1.00 0.00 c

ATOM 7868 CA GLY M 52 -20.879 84.161 254.040 1.00 0.00 c

ATOM 7869 CA PRO M 53 -21.932 87.566 252.723 1.00 0.00 c

ATOM 7870 CA PHE M 54 -19.801 90.611 253.573 1.00 0.00 c

ATOM 7871 CA LYS M 55 -16.034 89.896 253.793 1.00 0.00 c

ATOM 7872 CA HIS M 56 -14.402 86.776 255.275 1.00 0.00 c

ATOM 7873 CA LYS M 57 -12.448 86.282 252.017 1.00 0.00 c

ATOM 7874 CA ASP M 58 -11.291 82.867 253.219 1.00 0.00 c

ATOM 7875 CA SER M 59 -14.604 81.088 253.791 1.00 0.00 c

ATOM 7876 CA ARG M 60 -15.254 79.362 250.456 1.00 0.00 c

ATOM 7877 CA GLU M 61 -16.733 75.815 250.251 1.00 0.00 c

ATOM 7878 CA HIS M 62 -16.777 74.076 246.829 1.00 0.00 c

ATOM 7879 CA PHE M 63 -19.631 73.082 244.507 1.00 0.00 c

ATOM 7880 CA GLU M 64 -19.250 70.937 241.379 1.00 0.00 c

ATOM 7881 CA LEU M 65 -21.755 69.994 238.645 1.00 0.00 c

ATOM 7882 CA ARG M 66 -20.285 66.869 237.018 1.00 0.00 c

ATOM 7883 CA THR M 67 -21.696 65.785 233.643 1.00 0.00 c

ATOM 7884 CA HIS M 68 -21.368 62.126 232.649 1.00 0.00 c

ATOM 7885 CA ASN M 69 -21.389 60.599 229.171 1.00 0.00 c

ATOM 7886 CA ARG M 70 -22.143 57.233 227.519 1.00 0.00 c

ATOM 7887 CA LEU M 71 -22.055 55.992 223.919 1.00 0.00 c

ATOM 7888 CA VAL M 72 -23.049 52.384 223.114 1.00 0.00 c

ATOM 7889 CA ASP M 73 -23.127 52.316 219.267 1.00 0.00 c

ATOM 7890 CA ILE M 74 -25.423 49.950 217.329 1.00 0.00 c

ATOM 7891 CA ILE M 75 -24.034 49.127 213.891 1.00 0.00 c

ATOM 7892 CA ASN M 76 -26.351 47.203 211.540 1.00 0.00 c

ATOM 7893 CA PRO M 77 -29.797 48.622 212.493 1.00 0.00 c

ATOM ^•7-894- CA ASN M ^■78 ^■ -32-.836- 46.452 211.822 1.-00 o-.oo c

ATOM 7895 CA ARG M 79 -36.378 47.853 212.191 1.00 0.00 c

Appendix 1 — 350 of 372 ATOM 7896 CA LYS M 80 -37.052 45.762 215.325 1.00 0.00 c

ATOM 7897 CA THR M 81 -34.002 47.508 216.790 1.00 0.00 c

ATOM 7898 CA ILE M 82 -35.678 50.851 216.156 1.00 0.00 c

ATOM 7899 CA GLU M 83 -38.642 49.053 217.726 1.00 0.00 c

ATOM 7900 CA GLN M 84 -37.275 47.836 221.056 1.00 0.00 c

ATOM 7901 CA LEU M 85 -35.832 51.331 221.513 1.00 0.00 c

ATOM 7902 CA MET M 86 -37.957 53.880 219.626 1.00 0.00 c

ATOM 7903 CA THR M 87 -40.578 53.941 222.383 1.00 0.00 c

ATOM 7904 CA LEU M 88 -39.355 52.169 225.518 1.00 0.00 c

ATOM 7905 CA ASP M 89 -37.374 54.581 227.723 1.00 0.00 c

ATOM 7906 CA LEU M 90 -37.706 55.452 231.422 1.00 0.00 c

ATOM 7907 CA PRO M 91 -35.282 57.811 233.304 1.00 0.00 c

ATOM 7908 CA THR M 92 -35.948 61.549 233.815 1.00 0.00 c

ATOM 7909 CA GLY M 93 -32.491 62.782 234.774 1.00 0.00 c

ATOM 7910 CA VAL M 94 -31.262 61.776 231.331 1.00 0.00 c

ATOM 7911 CA GLU M 95 -31.311 63.358 227.882 1.00 0.00 c

ATOM 7912 CA ILE M 96 -30.163 61.561 224.728 1.00 0.00 c

ATOM 7913 CA GLU M 97 -28.827 62.564 221.345 1.00 0.00 c

ATOM 7914 CA ILE M 98 -28.541 60.092 218.492 1.00 0.00 c

ATOM 7915 CA LYS M 99 -27.031 60.376 215.031 1.00 0.00 c

ATOM 7916 CA THR M 100 -27.020 57.184 212.977 1.00 0.00 c

TER 7917 THR M 100

ATOM 7918 CA LYS N 11 69.076 86.058 284.864 1.00 0.00 c

ATOM 7919 CA ARG N 12 70.362 84.044 287.835 1.00 0.00 c

ATOM 7920 CA GLN N 13 69.677 80.483 286.679 1.00 0.00 c

ATOM 7921 CA VAL N 14 67.417 78.755 289.195 1.00 0.00 c

ATOM 7922 CA ALA N 15 66.170 75.545 287.575 1.00 0.00 c

ATOM 7923 CA SER N 16 64.071 74.022 290.379 1.00 0.00 c

ATOM 7924 CA GLY N 17 61.179 76.072 291.750 1.00 0.00 c

ATOM 7925 CA ARG N 18 57.512 76.662 292.596 1.00 0.00 c

ATOM 7926 CA ALA N 19 54.537 77.667 290.436 1.00 0.00 c

ATOM 7927 CA TYR N 20 51.536 79.288 292.097 1.00 0.00 c

ATOM 7928 CA ILE N 21 48.299 79.072 290.170 1.00 0.00 c

ATOM 7929 CA HIS N 22 45.716 81.484 291.535 1.00 0.00 c

ATOM 7930 CA ALA N 23 42.360 80.793 289.847 1.00 0.00 c

ATOM 7931 CA SER N 24 39.135 82.801 290.298 1.00 0.00 c

ATOM 7932 CA TYR N 25 35.846 83.347 288.508 1.00 0.00 c

ATOM 7933 CA ASN N 26 37.355 86.534 287.085 1.00 0.00 c

ATOM 7934 CA ASN N 27 40.962 85.840 286.133 1.00 0.00 c

ATOM 7935 CA THR N 28 43.929 83.518 286.481 1.00 0.00 c

ATOM 7936 CA ILE N 29 47.361 84.626 287.552 1.00 0.00 c

ATOM 7937 CA VAL N 30 50.431 82.397 287.665 1.00 0.00 c

ATOM 7938 CA THR N 31 53.547 83.303 289.604 1.00 0.00 c

ATOM 7939 CA ILE N 32 56.747 81.258 289.347 1.00 0.00 c

ATOM 7940 CA THR N 33 59.088 81.116 292.336 1.00 0.00 c

ATOM 7941 CA ASP N 34 62.434 79.860 293.591 1.00 0.00 c

ATOM 7942 CA PRO N 35 62.970 76.854 295.924 1.00 0.00 c

ATOM 7943 CA ASP N 36 61.853 79.002 298.851 1.00 0.00 c

ATOM 7944 CA GLY N 37 59.156 81.402 297.696 1.00 0.00 c

ATOM 7945 CA ASN N 38 60.526 84.580 296.118 1.00 0.00 c

ATOM 7946 CA PRO N 39 58.958 85.181 292.694 1.00 0.00 c

ATOM 7947 CA ILE N 40 61.005 85.007 289.520 1.00 0.00 c

ATOM 7948 CA THR N 41 58.277 86.001 287.046 1.00 0.00 c

ATOM 7949 CA TRP N 42 54.492 86.285 286.881 1.00 0.00 c

ATOM 7950 CA SER N 43 51.722 86.288 284.265 1.00 0.00 c

ATOM 7951 CA SER N 44 47.953 86.657 284.132 1.00 0.00 c

ATOM 7952 CA GLY N 45 44.939 87.156 281.905 1.00 0.00 c

ATOM 7953 CA GLY N 46 45.751 90.831 281.773 1.00 0.00 c

ATOM 7954 CA VAL N 47 49.507 90.460 281.330 1.00 0.00 c

ATOM 7955 CA ILE N 48 48.585 89.043 277.961 1.00 0.00 c

ATOM 7956 CA GLY N 49 46.016 90.508 275.590 1.00 0.00 c

ATOM 7957 CA TYR N 50 42.633 90.015 277.307 1.00 0.00 c

ATOM 7958 CA LYS N 51 41.167 92.877 279.330 1.00 0.00 c

ATOM 7959 CA GLY N 52 37.718 92.252 280.819 1.00 0.00 c

ATOM 7960 CA SER N 53 35.671 89.120 280.947 1.00 0.00 c

ATOM 7961 CA ARG N 54 38.041 87.360 278.512 1.00 0.00 c

ATOM 7962 CA LYS N 55 40.728 87.598 281.200 1.00 0.00 c

ATOM 7963 CA GLY N 56 39.129 84.732 283.131 1.00 0.00 c

ATOM 7964 CA THR N 57 38.443 82.117 280.441 1.00 0.00 c

ATOM 7965 CA PRO N 58 40.544 78.904 280.526 1.00 0.00 c

ATOM 7966 CA TYR N 59 42.239 79.906 277.298 1.00 0.00 c

ATOM 7967 CA ALA N 60 43.713 82.953 279.016 1.00 0.00 c

ATOM 7968 CA ALA N 61 44.672 80.765 281.963 1.00 0.00 c

ATOM 7969 CA GLN N 62 46.480 78.647 279.394 1.00 0.00 c

ATOM 7970 CA LEU N 63 48.289 81.494 277.682 1.00 0.00 c

ATOM 7971 CA ALA N 64 49.213 82.991 281.061 1.00 0.00 c

ATOM 7972 CA ALA N 65 50.522 79.642 282.295 1.00 0.00 c

ATOM 7973 CA LEU N 66 52.765 79.379 279.251 1.00 0.00 c

ATOM 7974 CA ASP N 67 53.898 83.014 279.417 1.00 0.00 c

ATOM 7975 CA ALA N 68 54.818 82.284 283.026 1.00 0.00 c

ATOM 7976 CA ALA N 69 56.889 79.222 282.139 1.00 0.00 c

ATOM 7977 CA LYS N 70 58.517 80.644 278.991 1.00 0.00 c

ATOM 7978 CA LYS N 71 59.675 83.745 280.901 1.00 0.00 c

ATOM 7979 CA ALA N 72 60.869 81.503 283.724 1.00 0.00 c

ATOM 7980 CA MET N 73 62.728 79.349 281.196 1.00 0.00 c

ATOM^" 7981 CA ALA" - "74 65.016- 82.374 280.851 1.00 0.00 c

ATOM 7982 CA TYR N 75 66.059 82.252 284.511 1.00 0.00 c

Appendix 1 — 351 of 372 ATOM 7983 CA GLY N 76 66.937 78.691 283.526 1.00 0.00 c

ATOM 7984 CA MET N 77 63.940 77.060 285.238 1.00 0.00 c

ATOM 7985 CA GLN N 78 63.262 73.406 284.482 1.00 0.00 c

ATOM 7986 CA SER N 79 61.409 71.604 287.283 1.00 0.00 c

ATOM 7987 CA VAL N 80 58.532 73.119 289.268 1.00 0.00 c

ATOM 7988 CA ASP N 81 56.032 72.256 292.009 1.00 0.00 c

ATOM 7989 CA VAL N 82 52.558 73.517 291.221 1.00 0.00 c

ATOM 7990 CA ILE N 83 50.317 75.015 293.880 1.00 0.00 c

ATOM 7991 CA VAL N 84 46.693 75.692 293.073 1.00 0.00 c

ATOM 7992 CA ARG N 85 44.809 78.292 295.056 1.00 0.00 c

ATOM 7993 CA GLY N 86 41.112 78.909 294.552 1.00 0.00 c

ATOM 7994 CA THR N 87 38.594 77.603 292.065 1.00 0.00 c

ATOM 7995 CA GLY N 88 37.647 79.321 288.869 1.00 0.00 c

ATOM 7996 CA ALA N 89 37.326 79.736 285.138 1.00 0.00 c

ATOM 7997 CA GLY N 90 39.879 77.231 283.874 1.00 0.00 c

ATOM 7998 CA ARG N 91 42.308 76.457 286.670 1.00 0.00 c

ATOM 7999 CA GLU N 92 42.971 73.015 285.249 1.00 0.00 c

ATOM 8000 CA GLN N 93 43.950 74.468 281.872 1.00 0.00 c

ATOM 8001 CA ALA N 94 46.695 76.368 283.669 1.00 0.00 c

ATOM 8002 CA ILE N 95 47.852 73.222 285.440 1.00 0.00 c

ATOM 8003 CA ARG N 96 47.989 71.669 281.969 1.00 0.00 c

ATOM 8004 CA ALA N 97 49.709 74.430 280.023 1.00 0.00 c

ATOM 8005 CA LEU N 98 52.444 74.056 282.624 1.00 0.00 c

ATOM 8006 CA GLN N 99 52.866 70.323 282.319 1.00 0.00 c

ATOM 8007 CA ALA N 100 53.305 70.963 278.601 1.00 0.00 c

ATOM 8008 CA SER N 101 55.096 74.340 278.636 1.00 0.00 c

ATOM 8009 CA GLY N 102 58.368 72.464 278.856 1.00 0.00 c

ATOM 8010 CA LEU N 103 58.878 72.522 282.591 1.00 0.00 c

ATOM 8011 CA GLN N 104 58.784 69.165 284.274 1.00 0.00 c

ATOM 8012 CA VAL N 105 55.957 69.425 286.805 1.00 0.00 c

ATOM 8013 CA LYS N 106 57.033 67.613 289.984 1.00 0.00 c

ATOM 8014 CA SER N 107 53.668 67.864 291.696 1.00 0.00 c

ATOM 8015 CA ILE N 108 50.317 69.592 291.765 1.00 0.00 c

ATOM 8016 CA VAL N 109 48.854 70.612 295.123 1.00 0.00 c

ATOM 8017 CA ASP N 110 45.625 72.323 296.127 1.00 0.00 c

ATOM 8018 CA ASP N 111 46.328 74.754 298.962 1.00 0.00 c

ATOM 8019 CA THR N 112 43.269 76.943 298.451 1.00 0.00 c

ATOM 8020 CA PRO N 113 42.727 78.796 301.762 1.00 0.00 c

ATOM 8021 CA VAL N 114 39.558 78.334 303.777 1.00 0.00 c

ATOM 8022 CA PRO N 115 38.552 79.921 307.062 1.00 0.00 c

ATOM 8023 CA HIS N 116 37.470 77.881 310.016 1.00 0.00 c

ATOM 8024 CA ASN N 117 34.677 80.452 309.916 1.00 0.00 c

ATOM 8025 CA GLY N 118 36.059 83.850 310.751 1.00 0.00 c

ATOM 8026 CA CYS N 119 34.897 86.915 308.814 1.00 0.00 c

ATOM 8027 CA ARG N 120 31.342 87.565 307.678 1.00 0.00 c

ATOM 8028 CA PRO N 121 31.622 87.450 303.919 1.00 0.00 c

ATOM 8029 CA LYS N 122 30.119 90.200 301.773 1.00 0.00 c

ATOM 8030 CA LYS N 123 26.453 89.757 300.883 1.00 0.00 c

ATOM 8031 CA LYS N 124 27.442 88.463 297.459 1.00 0.00 c

ATOM 8032 CA PHE N 125 28.905 85.384 299.172 1.00 0.00 c

ATOM 8033 CA ARG N 126 26.545 84.874 302.099 1.00 0.00 c

ATOM 8034 CA LYS N 127 23.154 83.209 301.585 1.00 0.00 c

ATOM 8035 CA ALA N 128 24.401 79.899 302.938 1.00 0.00 c

ATOM 8036 CA SER N 129 24.591 77.980 306.243 1.00 0.00 c

TER 8037 SER N 129

ATOM 8038 CA PRO 0 5 -11.822 85.392 329.943 1.00 0.00 c

ATOM 8039 CA THR 0 6 -11.837 83.256 333.096 1.00 0.00 c

ATOM 8040 CA ILE 0 7 -14.812 83.377 335.440 1.00 0.00 c

ATOM 8041 CA ASN 0 8 -12.646 85.016 338.068 1.00 0.00 c

ATOM 8042 CA GLN 0 9 -11.554 87.517 335.427 1.00 0.00 c

ATOM 8043 CA LEU 0 10 -15.161 88.253 334.544 1.00 0.00 c

ATOM 8044 CA VAL 0 11 -15.728 88.839 338.218 1.00 0.00 c

ATOM 8045 CA ARG 0 12 -12.842 91.281 338.337 1.00 0.00 c

ATOM 8046 CA LYS 0 13 -13.175 93.292 335.147 1.00 0.00 c

ATOM 8047 CA GLY 0 14 -16.526 92.130 333.808 1.00 0.00 c

ATOM 8048 CA ARG 0 15 -18.151 92.826 330.447 1.00 0.00 c

ATOM 8049 CA GLU 0 16 -18.339 96.389 329.129 1.00 0.00 c

ATOM 8050 CA LYS 0 17 -21.723 97.415 327.715 1.00 0.00 c

ATOM 8051 CA VAL 0 18 -21.852 98.874 324.203 1.00 0.00 c

ATOM 8052 CA ARG 0 19 -22.633 102.588 323.702 1.00 0.00 c

ATOM 8053 CA LYS 0 20 -24.556 103.544 320.555 1.00 0.00 c

ATOM 8054 CA LYS 0 21 -23.742 106.987 319.100 1.00 0.00 c

ATOM 8055 CA SER 0 22 -26.504 109.137 317.633 1.00 0.00 c

ATOM 8056 CA LYS 0 23 -26.571 109.801 313.925 1.00 0.00 c

ATOM 8057 CA VAL 0 24 -28.779 112.843 314.233 1.00 0.00 c

ATOM 8058 CA PRO 0 25 -27.757 115.573 316.661 1.00 0.00 c

ATOM 8059 CA ALA 0 26 -31.120 117.268 316.028 1.00 0.00 c

ATOM 8060 CA LEU 0 27 -30.175 117.990 319.645 1.00 0.00 c

ATOM 8061 CA LYS 0 28 -32.751 117.565 322.382 1.00 0.00 c

ATOM 8062 CA GLY 0 29 -32.891 114.136 320.771 1.00 0.00 c

ATOM 8063 CA ALA 0 30 -36.046 115.688 319.349 1.00 0.00 c

ATOM 8064 CA PRO 0 31 -38.208 114.191 316.572 1.00 0.00 c

ATOM 8065 CA PHE 0 32 -37.933 117.365 314.511 1.00 0.00 c

ATOM 8066 CA ARG 0 33 -36.223 120.711 314.658 1.00 0.00 c ATOM .8067 CA ■ ARG. 0- -34 -37.024 123.937. 312-834 -LOO .0-00 c

ATOM 8068 CA GLY 0 35 -34.347 126.143 311.340 1.00 0.00 c

ATOM 8069 CA VAL 0 36 -33.844 128.995 308.928 1.00 0.00 c

Appendix 1 — 352 of 372 uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuυu

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ATOM 8157 CA LYS 0124 -55.758 115.391 298.565 1.00 0.00 c

ATOM 8158 CA PRO 0 125 -56.474 116.451 294.975 1.00 0.00 c

ATOM 8159 CA LYS 0 126 -60.217 116.855 294.402 1.00 0.00 c

ATOM 8160 CA GLU 0 127 -61.004 114.544 291.491 1.00 0.00 c

ATOM 8161 CA ALA 0 128 -63.379 116.376 289.151 1.00 0.00 c

TER 8162 ALA 0 128

ATOM 8163 CA ALA P 2 30.769 112.665 212.975 1.00 0.00 c

ATOM 8164 CA ARG P 3 29.445 116.130 213.808 1.00 0.00 c

ATOM 8165 CA ILE P 4 25.974 116.609 212.344 1.00 0.00 c

ATOM 8166 CA ALA P 5 23.345 119.115 213.527 1.00 0.00 c

ATOM 8167 CA GLY P 6 24.001 122.242 215.554 1.00 0.00 c

ATOM 8168 CA VAL P 7 27.115 121.179 217.472 1.00 0.00 c

ATOM 8169 CA GLU P 8 26.080 117.507 217.300 1.00 0.00 c

ATOM 8170 CA ILE P 9 28.799 114.891 217.793 1.00 0.00 c

ATOM 8171 CA PRO P 10 27.409 111.366 218.423 1.00 0.00 c

ATOM 8172 CA ARG P 11 30.251 108.846 218.373 1.00 0.00 c

ATOM 8173 CA ASN P 12 31.459 105.247 218.774 1.00 0.00 c

ATOM 8174 CA LYS P 13 28.061 103.190 218.809 1.00 0.00 c

ATOM 8175 CA ARG P 14 25.745 101.565 216.298 1.00 0.00 c

ATOM 8176 CA VAL P 15 24.305 104.268 214.017 1.00 0.00 c

ATOM 8177 CA ASP P 16 20.711 103.438 214.941 1.00 0.00 c

ATOM 8178 CA VAL P 17 21.443 103.580 218.676 1.00 0.00 c

ATOM 8179 CA ALA P 18 23.474 106.714 218.068 1.00 0.00 c

ATOM 8180 CA LEU P 19 20.809 108.539 216.075 1.00 0.00 c

ATOM 8181 CA THR P 20 18.590 107.925 219.108 1.00 0.00 c

ATOM 8182 CA TYR P 21 20.777 110.430 220.945 1.00 0.00 c

ATOM 8183 CA ILE P 22 19.021 113.129 218.923 1.00 0.00 c

ATOM 8184 CA TYR P 23 16.003 114.969 220.312 1.00 0.00 c

ATOM 8185 CA GLY P 24 13.423 113.910 217.757 1.00 0.00 c

ATOM 8186 CA ILE P 25 14.758 110.446 216.975 1.00 0.00 c

ATOM 8187 CA GLY P 26 13.662 107.213 218.596 1.00 0.00 c

ATOM 8188 CA LYS P 27 14.375 103.519 217.984 1.00 0.00 c

ATOM 8189 CA ALA P 28 11.705 103.869 215.306 1.00 0.00 c

ATOM 8190 CA ARG P 29 13.027 106.691 213.134 1.00 0.00 c

ATOM 8191 CA ALA P 30 16.415 105.041 213.694 1.00 0.00 c

ATOM 8192 CA LYS P 31 15.840 101.938 211.542 1.00 0.00 c

ATOM 8193 CA GLU P 32 13.954 104.058 209.017 1.00 0.00 c

ATOM 8194 CA ALA P 33 16.505 106.821 208.409 1.00 0.00 c

ATOM 8195 CA LEU P 34 18.957 103.944 208.004 1.00 0.00 c

ATOM 8196 CA GLU P 35 16.412 101.949 206.008 1.00 0.00 c

ATOM 8197 CA LYS P 36 15.809 104.655 203.394 1.00 0.00 c

ATOM 8198 CA THR P 37 19.351 106.029 203.310 1.00 0.00 c

ATOM 8199 CA GLY P 38 20.369 102.392 202.917 1.00 0.00 c

ATOM 8200 CA ILE P 39 23.082 102.073 205.557 1.00 0.00 c

ATOM 8201 CA ASN P 40 23.859 99.135 207.789 1.00 0.00 c

ATOM 8202 CA PRO P 41 22.427 100.053 211.177 1.00 0.00 c

ATOM 8203 CA ALA P 42 25.101 97.990 212.871 1.00 0.00 c

ATOM 8204 CA THR P 43 28.025 100.022 211.542 1.00 0.00 c

ATOM 8205 CA ARG P 44 29.825 101.832 214.375 1.00 0.00 c

ATOM 8206 CA VAL P 45 29.296 105.576 213.898 1.00 0.00 c

ATOM 8207 CA LYS P 46 33.074 105.892 213.592 1.00 0.00 c

ATOM 8208 CA ASP P 47 33.358 103.231 210.872 1.00 0.00 c

ATOM 8209 CA LEU P 48 30.743 105.127 208.840 1.00 0.00 c

ATOM 8210 CA THR P 49 31.421 106.690 205.420 1.00 0.00 c

ATOM 8211 CA GLU P 50 31.500 110.549 204.410 1.00 0.00 c

ATOM 8212 CA ALA P 51 29.442 110.280 201.249 1.00 0.00 c

ATOM 8213 CA GLU P 52 26.527 108.603 203.042 1.00 0.00 c

ATOM 8214 CA VAL P 53 26.762 111.031 205.941 1.00 0.00 c

ATOM 8215 CA VAL P 54 26.257 113.830 203.423 1.00 0.00 c

ATOM 8216 CA ARG P 55 23.275 112.340 201.573 1.00 0.00 c

ATOM 8217 CA LEU P 56 21.778 111.601 205.007 1.00 0.00 c

ATOM 8218 CA ARG P 57 22.739 114.938 206.494 1.00 0.00 c

ATOM 8219 CA GLU P 58 21.245 116.666 203.457 1.00 0.00 c

ATOM 8220 CA TYR P 59 18.210 114.485 202.832 1.00 0.00 c

ATOM 8221 CA VAL P 60 17.103 114.567 206.471 1.00 0.00 c

ATOM 8222 CA GLU P 61 17.882 118.158 207.433 1.00 0.00 c

ATOM 8223 CA ASN P 62 15.979 119.159 204.309 1.00 0.00 c

ATOM 8224 CA THR P 63 12.836 117.027 204.076 1.00 0.00 c

ATOM 8225 CA TRP P 64 11.580 117.258 207.671 1.00 0.00 c

ATOM 8226 CA LYS P 65 11.183 119.968 210.308 1.00 0.00 c

ATOM 8227 CA LEU P 66 10.919 116.108 211.502 1.00 0.00 c

ATOM 8228 CA GLU P 67 11.927 116.387 215.159 1.00 0.00 c

ATOM 8229 CA GLY P 68 14.258 119.061 216.502 1.00 0.00 c

ATOM 8230 CA GLU P 69 13.125 123.755 216.576 1.00 0.00 c

ATOM 8231 CA LEU P 70 11.052 120.889 217.993 1.00 0.00 c

ATOM 8232 CA ARG P 71 11.330 121.866 221.674 1.00 0.00 c

ATOM 8233 CA ALA P 72 10.314 125.231 220.296 1.00 0.00 c

ATOM 8234 CA GLU P 73 7.137 123.730 218.848 1.00 0.00 c

ATOM 8235 CA VAL P 74 6.171 121.641 221.875 1.00 0.00 c

ATOM 8236 CA ALA P 75 6.820 124.560 224.210 1.00 0.00 c

ATOM 8237 CA ALA P 76 4.813 126.646 221.763 1.00 0.00 c

ATOM 8238 CA ASN P 77 1.900 124.182 221.946 1.00 0.00 c

ATOM 8239 CA ILE P 78 1.652 124.123 225.740 1.00 0.00 c

ATOM 8240 CA LYS P 79 1.842 127.922 225.797 1.00 0.00 c

ATOM 8241 CA ARG P 80 -1.283 127.922 223.613 1.00 0.00 c

ATOM 8242 CA' LEU P -81 -3.-704- 125-.656 225;492 1.00 0.00 c

ATOM 8243 CA MET P 82 -2.318 127.546 228.455 1.00 0.00 c

Appendix 1 — 354 of 372 uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu uuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuuu

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ATOM 8766 CA MET V 66 -11.488 125.701221.155 1.00 0.00 c

ATOM 8767 CA VAL V 67 -13.670 124.020 218.535 1.00 0.00 c

ATOM 8768 CA GLY V 68 -12.978 120.281 218.451 1.00 0.00 c

ATOM 8769 CA HIS V 69 -13.248 120.160 222.267 1.00 0.00 c

ATOM 8770 CA LYS V 70 -16.388 119.221 224.227 1.00 0.00 c

ATOM 8771 CA LEU V 71 -17.946 122.073 226.246 1.00 0.00 c

ATOM 8772 CA GLY V 72 -17.688 120.191 229.527 1.00 0.00 c

ATOM 8773 CA GLU V 73 -13.943 120.663 229.170 1.00 0.00 c

ATOM 8774 CA PHE V 74 -14.735 124.313 229.967 1.00 0.00 c

ATOM 8775 CA ALA V 75 -17.116 123.807 232.877 1.00 0.00 c

ATOM 8776 CA PRO V 76 -15.052 122.346 235.754 1.00 0.00 c

ATOM 8777 CA THR V 77 -16.801 119.971 238.161 1.00 0.00 c

ATOM 8778 CA ARG V 78 -14.852 119.609 241.374 1.00 0.00 c

ATOM 8779 CA THR V 79 -13.865 122.485 243.623 1.00 0.00 c

ATOM 8780 CA TYR V 80 -10.262 122.172 244.912 1.00 0.00 c

ATOM 8781 CA ARG V 81 -7.820 124.051 247.152 1.00 0.00 c

TER 8782 ARG V 81

ATOM 8783 CA ARG W 8 -57.711 141.419 349.076 1.00 0.00 c

ATOM 8784 CA ASN W 9 -58.711 140.938 352.709 1.00 0.00 c

ATOM 8785 CA LEU w 10 -58.627 137.439 354.198 1.00 0.00 c

ATOM 8786 CA SER w 11 -59.966 138.508 357.595 1.00 0.00 c

ATOM 8787 CA ALA w 12 -57.966 135.631 359.088 1.00 0.00 c

ATOM 8788 CA LEU w 13 -55.118 138.218 359.200 1.00 0.00 c

ATOM 8789 CA LYS w 14 -56.382 138.097 362.749 1.00 0.00 c

ATOM 8790 CA ARG w 15 -54.096 135.082 363.079 1.00 0.00 c

ATOM 8791 CA HIS w 16 -51.030 137.183 362.437 1.00 0.00 c

ATOM 8792 CA ARG w 17 -52.575 139.800 364.683 1.00 0.00 c

ATOM 8793 CA GLN w 18 -52.643 137.255 367.513 1.00 0.00 c

ATOM 8794 CA SER w 19 -49.320 135.646 366.669 1.00 0.00 c

ATOM 8795 CA LEU w 20 -47.647 138.917 367.548 1.00 0.00 c

ATOM 8796 CA LYS w 21 -49.300 138.972 370.940 1.00 0.00 c

ATOM 8797 CA ARG w 22 -48.455 135.377 371.800 1.00 0.00 c

ATOM 8798 CA ARG w 23 -44.957 136.072 370.540 1.00 0.00 c

ATOM 8799 CA LEU w 24 -44.687 138.932 372.981 1.00 0.00 c

ATOM 8800 CA ARG w 25 -46.313 136.954 375.777 1.00 0.00 c

ATOM 8801 CA ASN w 26 -43.870 134.054 375.303 1.00 0.00 c

ATOM 8802 CA LYS w 27 -40.805 136.174 374.808 1.00 0.00 c

ATOM 8803 CA ALA w 28 -41.578 137.738 378.206 1.00 0.00 c

ATOM 8804 CA LYS w 29 -41.870 134.451 380.043 1.00 0.00 c

ATOM 8805 CA LYS w 30 -38.590 133.072 378.776 1.00 0.00 c

ATOM 8806 CA SER w 31 -36.481 136.148 379.436 1.00 0.00 c

ATOM 8807 CA ALA w 32 -37.678 136.065 383.053 1.00 0.00 c

ATOM 8808 CA ILE w 33 -36.784 132.395 383.127 1.00 0.00 c

ATOM 8809 CA LYS w 34 -33.237 132.915 381.856 1.00 0.00 c

ATOM 8810 CA THR w 35 -32.648 135.845 384.181 1.00 0.00 c

ATOM 8811 CA LEU w 36 -33.645 133.879 387.253 1.00 0.00 c

ATOM 8812 CA SER w 37 -31.779 130.778 386.081 1.00 0.00 c

ATOM 8813 CA LYS w 38 -28.461 132.616 385.853 1.00 0.00 c

ATOM 8814 CA LYS w 39 -29.278 134.633 388.960 1.00 0.00 c

ATOM 8815 CA ALA w 40 -29.544 131.319 390.782 1.00 0.00 c

ATOM 8816 CA VAL w 41 -26.608 129.559 389.108 1.00 0.00 c

ATOM 8817 CA GLN w 42 -24.522 132.599 389.913 1.00 0.00 c

ATOM 8818 CA LEU w 43 -25.567 132.576 393.588 1.00 0.00 c

ATOM 8819 CA ALA w 44 -24.734 128.887 393.931 1.00 0.00 c

ATOM 8820 CA GLN w 45 -21.652 129.824 391.948 1.00 0.00 c

ATOM 8821 CA GLU w 46 -20.433 132.166 394.713 1.00 0.00 c

ATOM 8822 CA GLY w 47 -21.306 129.443 397.214 1.00 0.00 c

ATOM 8823 CA LYS w 48 -24.262 131.260 398.860 1.00 0.00 c

ATOM 8824 CA ALA w 49 -26.509 128.324 399.790 1.00 0.00 c

ATOM 8825 CA GLU w 50 -29.843 129.805 400.916 1.00 0.00 c

ATOM 8826 CA GLU w 51 -30.552 132.548 398.380 1.00 0.00 c

ATOM 8827 CA ALA w 52 -29.123 130.374 395.591 1.00 0.00 c

ATOM 8828 CA LEU w 53 -31.826 127.768 396.195 1.00 0.00 c

ATOM 8829 CA LYS w 54 -34.543 130.332 397.027 1.00 0.00 c

ATOM 8830 CA ILE w 55 -34.108 131.787 393.586 1.00 0.00 c

ATOM 8831 CA MET w 56 -33.714 128.365 391.997 1.00 0.00 c

ATOM 8832 CA ARG w 57 -37.200 127.401 393.267 1.00 0.00 c

ATOM 8833 CA LYS w 58 -38.641 130.457 391.484 1.00 0.00 c

ATOM 8834 CA ALA w 59 -36.829 129.468 388.327 1.00 0.00 c

ATOM 8835 CA GLU w 60 -38.183 125.945 388.695 1.00 0.00 c

ATOM 8836 CA SER w 61 -41.667 127.419 389.107 1.00 0.00 c

ATOM 8837 CA LEU w 62 -41.651 129.867 386.222 1.00 0.00 c

ATOM 8838 CA ILE w 63 -40.378 127.053 384.042 1.00 0.00 c

ATOM 8839 CA ASP w 64 -43.103 124.554 384.889 1.00 0.00 c

ATOM 8840 CA LYS w 65 -45.667 127.325 384.428 1.00 0.00 c

ATOM 8841 CA ALA w 66 -44.080 128.239 381.129 1.00 0.00 c

ATOM 8842 CA ALA w 67 -44.810 124.632 380.157 1.00 0.00 c

ATOM 8843 CA LYS w 68 -48.349 125.064 381.475 1.00 0.00 c

ATOM 8844 CA GLY w 69 -49.417 127.008 378.405 1.00 0.00 c

ATOM 8845 CA SER w 70 -47.558 126.610 375.114 1.00 0.00 c

ATOM 8846 CA THR w 71 -44.438 128.640 375.907 1.00 0.00 c

ATOM 8847 CA LEU w 72 -41.689 126.253 376.954 1.00 0.00 c

ATOM 8848 CA HIS w 73 -43.923 123.223 376.836 1.00 0.00 c

ATOM 8849 CA LYS w 74 -42.909 119.528 376.880 1.00 0.00 c

ATOM 8850 CA ASN w 75 -39.506 118.225 377.916 1.00 0.00 c

ATOM - -8851 -CA -ALA w 76 -38.-332 121.751377.168 1.00 0.00. c

ATOM 8852 CA ALA w 77 -39.311 122.415 380.758 1.00 0.00 c

Appendix 1 — 361 of 372 uuuu uuuuuuuuuuuuuuuuuuuuuuuuu uuuuuuuuuuuuuuuuuuuuuuuu

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CONECT 2385 2378 2386 2387 2388 CONECT 2386 2385 CONECT 2387 2385 CONECT 2388 2385 2389 CONECT 2389 2388 2390 CONECT 2390 2389 23912392 CONECT 23912390 2396 CONECT 2392 2390 2393 2394 CONECT 2393 2392 2406 CONECT 2394 2392 2395 2396 CONECT 2395 2394 CONECT 2396 2391 2394 2397 CONECT 2397 2396 2398 2404 CONECT 2398 2397 2399 2400 CONECT 2399 2398 CONECT 2400 2398 2401 CONECT 2401 2400 2402 2403 CONECT 2402 2401 CONECT 2403 2401 2404 2405 CONECT 2404 2397 2403 CONECT 2405 2403 CONECT 2406 2393 CONECT 2502 2517 CONECT 2517 2502 2518 2519 2520 CONECT 2518 2517 CONECT 2519 2517 CONECT 2520 2517 2521 CONECT 2521 2520 2522 CONECT 2522 2521 2523 2524 CONECT 2523 2522 2528 CONECT 2524 2522 2525 2526 CONECT 2525 2524 2541 CONECT 2526 2524 2527 2528 CONECT 2527 2526 CONECT 2528 2523 2526 2529 CONECT 2529 2528 2530 2539 CONECT 2530 2529 2531 CONECT 2531 2530 2532 2540 CONECT 2532 2531 2533 2539 CONECT 2533 2532 2534 2535 CONECT 2534 2533 CONECT 2535 2533 2536 CONECT 2536 2535 2537 2538 CONECT 2537 2536 CONECT 2538 2536 2539 CONECT 2539 2529 2532 2538 CONECT 2540 2531 CONECT 2541 2525 CONECT 2569 2581 CONECT 2581 2569 2582 2583 2584 CONECT 2582 2581 CONECT 2583 2581 CONECT 2584 2581 2585 CONECT 2585 2584 2586 CONECT 2586 2585 2587 2588 CONECT 2587 2586 2592 CONECT 2588 2586 2589 2590 CONECT 2589 2588 2602 CONECT 2590 2588 25912592 CONECT 2591 2590 CONECT 2592 2587 2590 2593 CONECT 2593 2592 2594 2600 CONECT 2594 2593 2595 2596 CONECT 2595 2594 CONECT 2596 2594 2597 CONECT 2597 2596 2598 2599- CONECT 2598 2597 CONECT 2599 2597 2600 2601 CONECT 2600 2593 2599 CONECT 2601 2599 CONECT 2602 2589 CONECT 2673 2706 CONECT 2688 2689 2694 2697 CONECT 2689 2688 2690 2695 CONECT 2690 2689 2691 CONECT 2691 2690 2692 2696 CONECT 2692 2691 2693 2694 CONECT 2693 2692 CONECT 2694 2688 2692 CONECT 2695 2689 CONECT 2696 2691 CONECT 2697 2688 2698 2703 CONECT 2698 2697 2699 2700 CONECT 2699 2698 CONECT 2700 2698 27012702 CONECT 2701 2700 2703 2704 CONECT 2702 2700 2726

Appendix 1 — 365 of 372 oo σs σs to to

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CONECT 4042 40414043 CONECT 4043 4042 40444045 CONECT 40444043 4049 CONECT 4045 4043 4046 4047 5 CONECT 4046 4045 4059

CONECT 4047 4045 40484049 CONECT 4048 4047 CONECT 4049404440474050 CONECT 40504049 40514057 0 CONECT 40514050 4052 4053

CONECT 4052 4051 CONECT 4053 4051 4054 CONECT 4054 4053 4055 4056 CONECT 4055 4054 5 CONECT 4056 4054 4057 4058

CONECT 4057 4050 4056 CONECT 40584056 CONECT 40594046 CONECT 4155 4170 CONECT 4170 4155 41714172 4173 CONECT 41714170 CONECT 4172 4170 CONECT 4173 4170 4174 CONECT 41744173 4175 CONECT 4175 4174 41764177

CONECT 4176 4175 4181 CONECT 4177 4175 4178 4179 CONECT 4178 4177 4194 CONECT 4179 4177 4180 4181 CONECT 41804179

CONECT 41814176 4179 4182 CONECT 4182 41814183 4192 CONECT 4183 4182 4184 CONECT 4184 4183 4185 4193 CONECT 4185 418441864192

CONECT 4186 4185 4187 4188 CONECT 4187 4186 CONECT 4188 4186 4189 CONECT 41894188 41904191 CONECT 4190 4189

CONECT 41914189 4192 CONECT 4192 4182 4185 4191 CONECT 4193 4184 CONECT 41944178 CONECT 4222 4234

CONECT 42344222 4235 42364237 CONECT 4235 4234 CONECT 4236 4234 CONECT 4237 4234 4238 CONECT 4238 4237 4239

CONECT 4239 4238 42404241 CONECT 4240 4239 4245 CONECT 42414239 4242 4243 CONECT 4242 42414255 CONECT 4243 42414244 4245

CONECT 4244 4243 CONECT 4245 4240 42434246 CONECT 4246 4245 4247 4253 CONECT 4247 4246 4248 4249 CONECT 4248 4247

CONECT 4249 4247 4250 CONECT 42504249 42514252 CONECT 42514250 CONECT 4252 4250 4253 4254 CONECT 4253 4246 4252

CONECT 4254 4252 CONECT 4255 4242 CONECT 43264359 CONECT 43414342 4347 4350 CONECT 4342 43414343 4348

CONECT 4343 4342 4344 CONECT 4344 4343 4345 4349 CONECT 4345 4344 43464347 CONECT 4346 4345 CONECT 4347 43414345

CONECT 4348 4342 CONECT 4349 4344 CONECT 4350 434143514356 CONECT 43514350 4352 4353 CONECT 4352 4351

CONECT 4353 43514354 4355 CONECT 43544353 4356 4357 CONECT 4355 4353 4379 CONECT 435643504354 CONECT 4357 4354 4358

^{• •} - ' CONECT 4358 4357 4359

CONECT 4359 4326 43584360 4361

Appendix 1 — 369 of372 CONECT 43604359 CONECT 43614359 CONECT 4362 4363 4367 CONECT 4363 4362 43644368 5 CONECT 4364 4363 4365

CONECT 4365 4364 4366 4369 CONECT 4366 4365 4367 4370 CONECT 43674362 4366

.. CONECT 4368 4363

10 CONECT 4369 4365

CONECT 4370 4366 43714376 CONECT 43714370 4372 4373 CONECT 4372 4371 CONECT 4373 43714374 4375

15 CONECT 43744373 43764377

CONECT 4375 4373 4382 CONECT 4376 4370 4374 CONECT 4377 4374 4378 CONECT 4378 4377 4379

20 CONECT 4379 4355 43784380 4381

CONECT 4380 4379 CONECT 43814379 CONECT 4382 4375

_, CONECT 4410 4425

25 CONECT 4425 4410 4426 4427 4428

CONECT 4426 4425 CONECT 4427 4425 CONECT 4428 4425 4429 CONECT 44294428 4430

30 CONECT 4430 4429 44314432 CONECT 44314430 4436 CONECT 4432 4430 4433 4434 CONECT 4433 4432 4448 CONECT 4434 4432 4435 4436

35 CONECT 4435 4434

CONECT 4436 4431 4434 4437 CONECT 44374436 4438 4447 CONECT 4438 4437 4439 CONECT 4439 4438 4440

40 CONECT 4440 4439 44414447

CONECT 44414440 4442 4443 CONECT 4442 4441 CONECT 4443 44414444 4445 CONECT 44444443

45 CONECT 4445 4443 4446

CONECT 4446 4445 4447 CONECT 4447 4437 4440 4446 CONECT 4448 4433 CONECT 4976 4977 49814984

50 CONECT 4977 4976 4978 4982

CONECT 49784977 4979 CONECT 4979 4978 4980 4983 CONECT 4980 4979 4981 CONECT 49814976 4980

55 CONECT 4982 4977

CONECT 4983 4979 CONECT 4984 4976 4985 4990 CONECT 4985 498449864987 CONECT 4986 4985

60 CONECT 4987 4985 4988 4989

CONECT 4988 4987 4990 4991 CONECT 4989 4987 4996 CONECT 4990 4984 4988 CONECT 49914988 4992

65 CONECT 4992 49914993

CONECT 4993 4992 4994 4995 CONECT 4994 4993 CONECT 4995 4993 CONECT 4996 4989

70 CONECT 5200 5215

CONECT 5215 5200 5216 5217 5218 CONECT 5216 5215 CONECT 5217 5215 CONECT 5218 5215 5219

75 CONECT 5219 5218 5220

CONECT 5220 5219 5221 5222 CONECT 5221 5220 5224 CONECT 5222 5220 5223 5225 CONECT 5223 5222 5235

80 CONECT 5224 52215225 5227 CONECT 5225 5222 5224 5226 CONECT 5226 5225 CONECT 5227 5224 5228 5234 CONECT 5228 5227 5229 5230

85 CONECT 5229 5228

CONECT 5230 5228 5231 CONECT 5231 5230 5232 5233

Appendix 1 — 370 of 372

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Appendix 1—372 of 372

Claims (53)

1. What is claimed is:

   A method of identifying a compound that binds to a bacterial 70S ribosome or portion thereof, comprising: designing a compound based upon a three-dimensional structure of the bacterial 70S ribosome said three-dimensional structure defined by structure coordinates within Appendix I; providing said compound; contacting said compound with the bacterial 70S ribosome or portion thereof; and determining whether said compound binds to the bacterial 70S ribosome or portion thereof.
2. 2. The method of claim 1 , wherein a subset of the structure coordinates within Appendix 1 is used for said designing step.
3. 3. The method of claim 1 , wherein said portion is a bacterial ribosome 30S subunit.
4. 4. The method of claim 1, wherein said portion is a bacterial ribosome 50S subunit.
5. 5. The method of claim 1 , wherein said compound is designed to form a non- covalent bond with a residue corresponding to a residue selected from the group consisting of S13 (SEQ ID NO: 36) 92-94, 2-11, S15 (SEQ ID NO: 38) 40-44, 85-89, L2 (SEQ ID NO: 2) 162-164, 172-174, 177-178, 198-202, L5 (SEQ ID NO: 5) 134-153, L14 (SEQ ID NO: 12) 116-119, L19 (SEQ ID NO: 16) 44, 16S rRNA (SEQ ID NO: 45) 1408-1410, 1494, 1495, 784, 785, 794, 1516-1519, 770, 771, 900, 901, 763, 764, 698, 702, 712, 713, 773-776, 345- 347, 23S rRNA (SEQ ID NO: 23) 886-888, 1913-1914, 1918, 1836-1836, 1919, 1920, 1922, 1932, 1832-1833, 1947-1948, 1960-1961, 1768-1769, 44-49, 1689-1690, 1989, 1689, 1690, 1702-1705, 1848-1849, and 1896, wherein said 16S rRNA and 23S rRNA residue numbers are according to E. coli numbering.
6. 6. The method of claim 5, wherein said residues are selected from the group consisting of S13 (SEQ ID NO: 36) 92-94, 2-11, L5 (SEQ ID NO: 5) 134-153, 16S rRNA (SEQ ID NO: 45) 1408-1410, 1494, 1495, 23S rRNA (SEQ ID NO: 23) 886-888, 1913-1914, and 1918, wherein said 16S rRNA and 23S rRNA residue numbers are according to E. coli numbering.
7. 7. The method of claim 1 , wherein said compound is designed to form a non- covalent bond with a residue corresponding to a residue selected from the group consisting of 16S rRNA (SEQ ID NO: 45) 1229, 1338, 1339, 790, 966, 926, 1498, 1400, 530, 1045, 955, 1493, 1339-1340, 1382, 937, 788-789, 693-695, S9 (SEQ ID NO: 32) 128, L5 (SEQ ID NO: 5) 55-66, S13 (SEQ ID NO: 36) 120-122, S12 (SEQ ID NO: 35) 46-48, L16 (SEQ ID NO: 14) 27, 30, S7 (SEQ ID NO: 30) 76-87, 140-152, LI (SEQ ID NO: 1) 124-128, 52-54, 165- 169, 23S rRNA (SEQ ID NO: 23) 1908, 1909, 1922, 1923, 2255-2256, 2252, 2602, 2585, 1913-1915, 881-883, 898, 899, 2470-2472, 2482-2484, 1942, 1943, 2452, 2494, 2553, 2112- 2113, 2116, 2117, 1850-1853, 1892, 2235, 2433, 2434, and 199, wherein said 16S rRNA and 23 S rRNA residue numbers are according to E. coli numbering.
8. 8. The method of claim 1 , wherein said compound is designed to form a non- covalent bond with a residue corresponding to a residue selected from the group consisting of S3 (SEQ ID NO: 26) 127-132, 156-163, S4 (SEQ ID NO: 27) 47-52, S5 (SEQ ID NO: 28) 9- 30, 46-56, 16S rRNA (SEQ ID NO: 45), 13-17, 528-532, 1054-1056, 1194-1197, and 1198, wherein said 16S rRNA residue numbers are according to E. coli numbering.
9. 9. The method of claim 1 , wherein said compound is designed to form a non- covalent bond with a residue corresponding to a residue selected from the group consisting of 16S rRNA (SEQ ID NO: 45) 685-705, 783-795, 799-802, and 803, wherein said 16S rRNA residue numbers are according to E. coli numbering.
10. 10. The method of claim 1, wherein said compound is designed to form a non- covalent bond with a residue corresponding to a residue selected from the group consisting of LI 1 (SEQ ID NO: 10) 20-36, 16S rRNA (SEQ ID NO: 45) 54-57, 357-361, and 23S rRNA (SEQ ID NO: 23) 2651-2664, and 2665, wherein said 16S rRNA and said 23S rRNA residue numbers are according to E. coli numbering.
11. 11. The method of claim 1 , wherein said compound is designed to form a non- covalent bond with a residue corresponding to a residue selected from the group consisting of LI 1 (SEQ ID NO: 10) 20-36, 16S rRNA (SEQ ID NO: 45) 54-57, 340-345, 357-361, and 23S rRNA (SEQ ID NO: 23) 1065-1069, 1094-1097, 2651-2664, and 2665, wherein said 16S rRNA and said 23 S rRNA residue numbers are according to E. coli numbering.
12. 12. The method of claim 1 , wherein said compound is designed to form a non- covalent bond with a residue lining a Shine Dalgarno helix binding pocket, said residue corresponding to a residue selected from the group consisting of SI 1 (SEQ ID NO: 34) 85- 90, 112-129, 22-27, S18 (SEQ ID NO: 41) 1-24, and 16S rRNA (SEQ ID NO: 45) 927-931, 1388-1393, 1526-1529, 1505-1508, 719-723, and 724, wherein said 16S rRNA and residue numbers are according to E. coli numbering.
13. 13. The method of claim 1 , wherein said compound is designed de novo.
14. 14. The method of claim 1 , wherein said compound is designed from a known compound.
15. 15. The method of claim 14 wherein said known compound is selected from the group consisting of antibiotics, initiation factors, and elongation factors.
16. 16. The method of claim 15, wherein said antibiotics are selected from the group consisting of paromomycin, puromycin, streptomycin, neomycin, thiostrepton, micrococcin, fusidic acid, kirromycin, chloramphenicol, clindamycin, erythromycin, clarithromycin, and roxithromycin.
17. 17. The method of claim 15, wherein said initiation factors are selected from the group consisting of IF 1 , IF2 , and IF3.
18. 18. The method of claim 15, wherein said elongation factors are selected from the group consisting of EF-Tu, and EF-G.
19. 19. The method of claim 1 , further comprising the step of determining whether the designed compound inhibits protein translation.
20. 20. The method of claim 1 , further comprising the step of determining whether the designed compound alters protein translation fidelity.
21. 21. The method of claim 1 , further comprising the step of determining whether the designed compound affects association between a 30S and a 50S ribosome subunit.
22. 22. The method of claim 1, further comprising the step of determining whether the designed compound affects binding of a tRNA to a ribosomal tRNA binding site.
23. 23. The method of claim 1 , further comprising the step of determining whether the designed compound affects binding of an mRNA to a ribosomal mRNA binding site.
24. 24. The method of claim 1, further comprising the step of determining whether the designed compound affects binding of IF3 to a ribosomal IF3 binding site.
25. 25. The method of claim 1, further comprising the step of determining whether the designed compound affects binding of EF-Tu to a ribosomal EF-Tu ribosomal binding site.
26. 26. The method of claim 1 , further comprising the step of determining whether the designed compound affects binding of EF-G to a ribosomal EF-G ribosomal binding site.
27. 27. A method of identifying a compound that binds to a bacterial 70S ribosome or portion thereof, comprising: obtaining a set of structure coordinates defining the three-dimensional structure of a crystal of a bacterial 70S ribosome that diffracts X-rays for the determination of the structure coordinates of the bacterial 70S ribosome to a resolution of at least 5.5 Angstroms, wherein said bacterial 70S ribosome comprises a 23 S rRNA having residues 1-2916 of SEQ ID NO: 23, a 5S rRNA having residues 1-123 of SEQ ID NO: 24, and a 16S rRNA having residues 1- 1522 of SEQ ID NO: 45, and wherein said crystal has a space group of 1422 with unit cell dimensions of a = b = 507.2 Angstroms, and c = 803. 7 Angstroms; designing a compound based upon the structure coordinates obtained from said crystal; providing said compound; contacting said compound with the 70S ribosome or portion thereof; and determining whether said compound binds to the bacterial 70S ribosome or portion thereof.
28. 28. The method of claim 27, wherein a subset of the structure coordinates obtained from said crystal is used for said designing step.
29. 29. The method of claim 27, wherein said portion is a bacterial ribosome 30S subunit.
30. 30. The method of claim 27, wherein said portion is a bacterial ribosome 50S subunit.
31. 31. The method of claim 27, wherein said compound is designed de novo.
32. 32. The method of claim 27, wherein said compound is designed from a known compound.
33. 33. The method of claim 32 wherein said known compound is selected from the group consisting of antibiotics, initiation factors, and elongation factors.
34. 34. The method of claim 33, wherein said antibiotics are selected from the group consisting of paromomycin, puromycin, streptomycin, neomycin, thiostrepton, micrococcin, fusidic acid, kirromycin, chloramphenicol, clindamycin, erythromycin, clarithromycin, and roxithromycin.
35. 35. The method of claim 33, wherein said initiation factors are selected from the group consisting of IF 1 , IF2, and IF3.
36. 36. The method of claim 33, wherein said elongation factors are selected from the group consisting of EF-Tu and EF-G.
37. 37. The method of claim 27, further comprising the step of determining whether the designed compound inhibits protein translation.
38. 38. The method of claim 27, further comprising the step of determining whether the designed compound alters protein translation fidelity.
39. 39. The method of claim 27, further comprising the step of determining whether the designed compound affects association between a 30S and a 50S ribosome subunit.
40. 40. The method of claim 27, further comprising the step of determining whether the designed compound affects binding of a tRNA to a ribosomal tRNA binding site.
41. 41. The method of claim 27, further comprising the step of determining whether the designed compound affects binding of an mRNA to a ribosomal mRNA binding site.
42. 42. The method of claim 27, further comprising the step of determining whether the designed compound affects binding of 1F3 to a ribosomal IF3 binding site.
43. 43. The method of claim 27, further comprising the step of determining whether the designed compound affects binding of EF-Tu to a ribosomal EF-Tu ribosomal binding site.
44. 44. The method of claim 27, further comprising the step of determining whether the designed compound affects binding of EF-G to a ribosomal EF-G ribosomal binding site.
45. 45. A computer system comprising: a memory comprising X-ray crystallographic structure coordinates defining at least a portion of a bacterial 70S ribosome, said structure coordinates determined from a crystal of a bacterial 70S ribosome that diffracts X-rays to a resolution of at least 5.5 Angstroms and having a space group of 1422 with unit cell dimensions of a = b = 507.2 Angstroms, and c = 803. 7 Angstroms; and a processor in electrical communication with the memory; wherein the processor generates a molecular model having a three dimensional shape representative of at least a portion of said bacterial 70S ribosome.
46. 46. The system of claim 45, wherein said molecular model comprises a three- dimensional solvent accessible surface representative of at least a portion of said bacterial 70S ribosome.
47. 47. The system of claim 45, wherein said molecular model is representative of at least a portion of an interface between a 30S and a 50S subunit.
48. 48. The system of claim 45, wherein said molecular model is representative of a binding site selected from the group consisting of an mRNA binding site, a tRNA binding site, an initiation factor binding site, an elongation factor binding site, and an antibiotic binding site.
49. 49. The system of claim 48, wherein said binding site is an mRNA binding site.
50. 50. The system of claim 48, wherein said binding site is a tRNA binding site.
51. 51. The system of claim 48, wherein said binding site is an initiation factor binding site.
52. 52. The system of claim 48, wherein said binding site is an elongation factor binding site.
53. 53. The system of claim 48, wherein said binding site is an antibiotic binding site.