US20030171874A1 - Compositions of hepatitis C virus NS5B polymerase and methods for crystallizing same - Google Patents

Abstract

The invention relates to the purification, crystallization of and structure of hepatitis C virus (HCV) NS5B RNA-dependent RNA polymerase. Also, crystallization conditions for NS5B are provided. Further, the atomic coordinates for the NS5B protein are disclosed. Examples of its use for the determination of the three-dimensional atomic structures of HCV NS5B or HCV NS5B in complex with substrates or substrate analogs or inhibitors are also provided.

Description

FIELD OF THE INVENTION
• The present invention relates to compositions and crystals of a hepatitis C virus RNA dependent RNA polymerase called NS5B and to methods of producing such crystals. This invention relates to methods of using the structure coordinates of hepatitis C virus NS5B to solve the structure of homologous NS5B proteins or complexes containing the NS5B protein. [0001]
BACKGROUND OF THE INVENTION
• Infection by hepatitis C virus (HCV) is a compelling human medical problem. HCV is recognized as the causative agent for most cases of non-A and non-B hepatitis, with an estimated human seroprevalence of 1% globally [Choo, et al., [0002] Science, 244:359-362 (1989); Kuo, et al., Science, 244:362-364 (1989); Purcell, FEMS Microbiology Reviews; 14:181-192 (1994); Van der Poel. Current Studies in Hematology and Blood Transfusion, H. W. Reesink, Ed., (Basel: Karger), pp. 137-163 (1994)]. Four million individuals may be infected in the United States alone [Alter, and Mast, Gastroenterol. Clin. North Am., 23:437-455 (1994)].
• Upon first exposure to HCV, only about 20% of infected individuals develop acute hepatitis and appear to resolve the infection spontaneously. In the most instances (˜80%), however, the virus establishes a chronic infection that persists for decades [Iwarson, [0003] FEMS Microbiology Reviews, 14: 201-204 (1994)]. This usually results in recurrent and progressively worsening liver inflammation, which often leads to more severe disease states such as cirrhosis and hepatocellular carcinoma [Kew, FEMS Microbiology Reviews, 14: 211-220 (1994); Saito, et al., Proc. Natl. Acad. Sci. USA 87: 6547-6549 (1990)].
• The HCV genome encodes a polyprotein of approximately 3000 amino acids [Choo, et al. [0004] Proc. Natl. Acad. Sci. USA, 88: 2451-2455 (1991); Kato, et al., Proc. Natl. Acad. Sci. USA, 87: 9524-9528 (1990); Takamizawa, et al., J. Virol., 65:1105-113 (1991)]. The HCV non-structural (NS) proteins provide catalytic machinery for viral replication. The NS proteins are derived by proteolytic cleavage of the polyprotein [Bartenschlager, et al., J. Virol., 67: 3835-3844 (1993); Grakoui, et al., J. Virol, 67: 2832-2843 (1993); Grakoui, et al., J. Virol., 67:1385-1395 (1993); Tomei, et al., J. Virol., 67:4017-4026 (1993)].
• Until recently, the only therapy available for treating chronic HCV infection was interferon-α(IFN-α). However, not all patients are responsive to IFN-α treatment. While combination therapy of IFN-α and ribavirin has significantly improved the clinical outcome, a need exists for more effective methods of treatment. [0005]
• The NS5B RNA dependent RNA polymerase is considered a valuable target for antiviral agents. However, drug discovery efforts directed towards the NS5B protein have been hampered by the lack of structural information about NS5B. Such structural information would provide valuable information for discovery of HCV NS5B polymerase inhibitors. However, efforts to determine the structure of HCV NS5B polymerase have been hampered by difficulties in obtaining sufficient quantities of pure active enzyme and by poor solubility of the enzyme. There have been no crystals reported of any NS5B polymerase polypeptide. Thus, x-ray crystallographic analysis of such proteins has not previously been available. [0006]
SUMMARY OF THE INVENTION
• The present invention addresses this need by providing, for the first time, compositions comprising a crystallized hepatitis C virus (HCV) NS5B polypeptide. Methods for obtaining purified and crystallized NS5B polypeptide are also provided. Such methods comprise solubilizing a NS5B polypeptide in a solution containing a protein stabilizing agent, subjecting the NS5B preparation to cation exchange chromatography, and allowing crystals to form in a precipitant solution containing a protein stabilizing agent and polyethylene glycol under conditions in which crystallization occurs. [0007]
• The invention also provides a machine-readable data storage medium encoded with the structural coordinates of a NS5B polypeptide or a homologue thereof. Such a homologue contains backbone atoms having a root mean square deviation of equivalent Cα atoms of less than 3.0 Å when compared to the NS5B polypeptide. [0008]
• The invention also provides a method for determining at least a portion of the three-dimensional structure of molecules or molecular complexes which contain at least some structurally similar features to a HCV NS5B polypeptide. [0009]
• Still another aspect of the present invention comprises a method of selecting or optimizing a potential ligand or inhibitor by performing drug design with a three-dimensional structure determined for the crystal, preferably in conjunction with computer modeling. The potential ligand or inhibitor is then contacted with the NS5B polypeptide and the binding thereof is detected. If the ligand is a potential inhibitor of NS5B activity, the candidate drug may then be contacted with NS5B and the inhibition of its activity can be measured. [0010]
• In another embodiment of the invention, a method of obtaining structural information concerning a molecular complex of unknown structure by using the structure coordinates set forth in Table 1 is provided. Such a method comprises the steps of: generating x-ray diffraction data from a crystal of said complex, and applying crystallographic phases derived from at least a portion of the structure coordinates set forth in Table 1 to said x-ray diffraction pattern to generate a three-dimensional electron density map of at least a portion of the unknown structure.[0011]
BRIEF DESCRIPTION OF THE FIGURE
• FIG. 1([0012] a) depicts the motif organization of NS5B.
• FIG. 1([0013] b) depicts a schematic diagram of NS5B polymerase.
DETAILED DESCRIPTION OF THE INVENTION
• In order that the invention described herein may be more fully understood, the following detailed description is set forth. All references cited herein are incorporated in their entirety by reference. [0014]
• The present invention provides, for the first time, crystallizable compositions comprising a HCV NS5B polymerase polypeptide. Thus, one embodiment of this invention provides a composition comprising a crystalline hepatitis C virus NS5B polypeptide. [0015]
• Another embodiment of the invention provides a NS5B protein whose sequence is more similar to various HCV genotypes and subtypes, particularly at amino acid positions 335, 344 and 550 of SEQ ID NO: 1. Preferred amino acids at these positions are valine, alanine and glutamine respectively, while the published sequence (GenBank Accession No. 130458) of the BK isolate has threonine, valine and arginine at the corresponding positions. [0016]
• Yet another embodiment of this invention provides methods of using NS5B polypeptides to grow a crystal containing such polypeptides. One such method comprises solubilizing a NS5B protein preparation in a solution containing a protein stabilizing agent; subjecting the NS5B protein preparation to cation exchange chromatography in a buffer containing glycine; and allowing crystals to form in the presence of a precipitant containing a protein stabilizing agent, a salt and polyethylene glycol under conditions in which crystallization occurs. Preferably, such a crystal effectively diffracts x-rays for the determination of the atomic coordinates of the protein to a resolution of greater than 4.0 Ångströms. More preferably, the crystal effectively diffracts x-rays for the determination of the atomic coordinates of the protein to a resolution of greater than 2.8 Ångströms. In a most preferred embodiment, the crystal effectively diffracts x-rays for the determination of the atomic coordinates of the protein to a resolution of greater than 2.2 Ångströms. [0017]
• As used herein, the terms “HCV NS5B” and “NS5B” refers to the hepatitis C virus non-structural 5B protein as defined in Grakoui, et al., [0018] J. Virol. 67(3):1385-1395 (1993). See also Simons et al., Proc. Natl. Acad. Sci. USA 92(8): 3401-3405 (1995).
• HCV “NS5B polypeptides” are polypeptides which have RNA dependent RNA polymerase-like domains similar to the naturally-occurring HCV NS5B. It also includes HCV NS5B and polypeptide fragments of NS5B having polymerase functionalities. These polypeptides also include polypeptides that differ from the NS5B polymerase by having amino acid deletions, substitutions, and additions. NS5B polypeptides may be derived from various HCV genotypes and subtypes known in the art. [0019]
• The NS5B polypeptide may be produced by any well-known method, including synthetic methods, such as solid phase, liquid phase and combination solid/liquid phase syntheses; recombinant DNA methods, including cDNA cloning, optionally combined with site-directed mutagenesis; and/or purification of the natural products, optionally combined with enzymatic or chemical cleavage methods to produce NS5B or fragments thereof. [0020]
• Various truncated forms of NS5B are within the scope of the invention and may enhance the solubility of the NS5B protein. A preferred truncation comprises a truncation of a stretch of amino acids in the carboxy terminal region of the protein, preferably containing hydrophobic amino acids. Most preferably, such a truncation includes the four leucine residues in the C-terminal region of NS5B. Truncations of 12-70 amino acids are preferred [Ferrari et al., [0021] J. Virol. 73:1649-1654 (1999)]. Optionally, it may also be desirable to add amino acids onto the NS5B protein or truncated NS5B. One preferred addition is a polyhistidine tag, 5-20 amino acids in length. Most preferred is a 6 amino acid histidine tag added to the amino-terminus of the NS5B protein or truncated NS5B. Preferably, the NS5B protein has a histidine tag at its amino-terminus for use in purifying the protein.
• In one embodiment of the invention, the NS5B polymerase polypeptide is tNS5B, a recombinantly-produced truncated hepatitis C virus RNA dependent RNA polymerase polypeptide. The tNS5B protein contains both a 21 amino acid deletion at the carboxy-terminus and a 6 amino acid histidine tag at the amino-terminus [Ferrari, et al., [0022] J. Virol. 73:1649-1654 (1999)].
• One aspect of the present invention relates to a method of purifying the NS5B polypeptides and obtaining NS5B crystals. Preferably, the NS5B polypeptide may be produced recombinantly in [0023] E. coli and initial purification may be accomplished by nickel chelate chromatography, as previously described [Petty (1996) “Metal chelate affinity chromatography” in: Ausubel, et al., eds. Current Protocols in Molecular Biol., Vol. 2 New York, John Wiley and Sons]. This NS5B preparation is transferred into a solution containing a protein stabilizing agent and glycine. Next, the preparation is applied to a cation exchange resin and subjected to chromatography, eluting the protein with a salt gradient. The resulting solution preferably contains a protein stabilizing agent, a salt, a buffering agent and optionally a reducing agent or an oxygen scavenger. Examples of suitable reducing agents are dithiothreitol (DTT), dithioerythritol (DET) and β-mercaptoethanol. If necessary, the reducing agent is present in the buffered solution at a concentration of about 5 mM and is preferably DTT. The pH of the buffering agent may range from 4.5 to 8, preferably between pH 7 and 8.
• Although other solution components can be substituted for the above described components, the protein stabilizing agent and salt appear to be important for the solubility of the NS5B protein preparation. Protein stabilizing agents include polyols, sugars, as well as amino acids and amino acid analogs. Some examples include erythritol, sorbitol, glycerol, fructose, trehalose, proline, β-alanine, taurine and glycine betaine. These agents are sometimes referred to as cosmotropic agents and are well known in the art. [Jeruzalmi & Steitz, [0024] J. Mol. Biol. 274: 748-756 (1997)]. The concentration of such agents will vary depending upon the type of agent employed. For example, if glycerol is chosen, it is preferably provided in a concentration range from about 2 to about 20% (v/v), preferably about 10% (v/v), while a salt may be provided in a concentration of above about 150 mM. Many salts are routinely used in the art and may be variously used in the method of the present invention.
• Glycine in the buffer solution maintains the solubility of the NS5B preparation in the absence of salt and allows further purification by cation exchange chromatography. Various types of cation exchange chromatography may be employed in this purification step. See Scopes, [0025] Protein Purification: Principles and Practice, Third ed., Springer-Verlag, New York (1994). Glycine can range in concentration from 500-1500 mM, preferably one molar. Glycine is preferably removed after cation exchange chromatography.
• Compounds known as “precipitants” are often used to decrease the solubility of the polypeptide in a concentrated solution. Alternatively, “precipitants” can be changes in physical or chemical parameters which decrease polypeptide solubility, including temperature, pH and salt concentrations. Precipitants induce crystallization by forming an energetically unfavorable precipitant-depleted layer around the polypeptide molecules. To minimize the relative amount of this depletion layer, the polypeptides form associations and ultimately crystals as explained in Weber, [0026] Advances in Protein Chemistry 41:1-36 (1991) which is incorporated by reference. In addition to precipitants, other materials are sometimes added to the polypeptide crystallization solution. These include buffers to adjust the pH of the solution (and hence surface charge on the peptide) and salts to reduce the solubility of the polypeptide. Various precipitants are known in the art and include the following: ammonium sulfate, ethanol, 3-ethyl-2,4 pentanediol; and many of the polyglycols, such as polyethylene glycol. A suitable precipitant for crystallization of NS5B polypeptides is polyethylene glycol (PEG), which combines some of the characteristics of the salts and other organic precipitants.
• Crystallization may be accomplished by using any of the known methods in the art [Giegé, et al., [0027] Acta Crystallogr. D50: 339-350 (1994); McPherson, Eur. J. Biochem. 189: 1-23 (1990)]. Such techniques include microbatch, hanging drop, seeding and dialysis. Preferably, hanging-drop vapor diffusion [McPherson, J. Biol. Chem. 251: 6300-6303 (1976)] or microbatch methods [Chayen, Structure 5: 1269-1274 (1997)] are used. In each of these methods, it is important to promote continued crystal growth after nucleation by maintaining a supersaturated solution. In the microbatch method, polypeptide is mixed with precipitants to achieve supersaturation, the vessel is sealed and set aside until crystals appear. In the dialysis method, polypeptide is retained in a sealed dialysis membrane which is placed into a solution containing precipitant. Equilibration across the membrane increases the precipitant concentration thereby causing the polypeptide to reach supersaturation levels.
• It is desirable to use a NS5B protein preparation having a concentration of at least 1 mg/mL and preferably less than 65 mg/mL. Crystallization may be best achieved in a precipitant solution containing polyethylene glycol 1000-20,000 (PEG; average molecular weight ranging from 1000-20,000 Da), preferably 4000-5000 with concentrations ranging from 15-25% (w/v). It is further desirable to avoid the use of extremely high and low molecular weight PEGs. It may also be desirable to include a protein stabilizing agent. If glycerol is chosen as the protein stabilizing agent, it is preferably provided at concentration ranging from 0.5 to 20% (v/v). A suitable salt, such as sodium chloride, may also be desirable in the precipitant solution, preferably in concentration ranging from 1 to 1000 mM. The precipitant is preferably buffered to a pH of about 4.5 to 8.0. Most preferred is a buffer solution at a pH of about 5 to 6. Specific buffers useful in the precipitant solution may vary and are well-known in the art [Scopes, [0028] Protein Purification: Principles and Practice, Third ed., (1994) Springer-Verlag, New York]. Examples of useful buffers include but are not limited to Tris, MES and acetate. Crystals routinely grow in a wide range of temperature. It is however preferred that crystals form at temperatures between 4° C. and 26° C., and more preferably at 20° C. to 22° C.
• The crystals of the present invention have a wide range of uses. For example, high quality crystals are suitable for x-ray or neutron diffraction analysis to determine the three dimensional structure of NS5B polypeptides and in particular to assist in the identification of the protein's active and effector sites. Knowledge of these sites and solvent accessible residues allow rational design and construction of agonists and antagonists for NS5B polypeptides. [0029]
• In addition, crystallization itself can be used as a purification method. In some instances, a polypeptide or protein crystallizes from a heterogeneous mixture into crystals. Isolation of such crystals by filtration and/or centrifugation, followed by redissolving the polypeptide affords a purified solution suitable for use in growing the high-quality crystals necessary for diffraction analysis. [0030]
• Once a crystal of the present invention is grown, x-ray diffraction data can be collected. One method for determining structure uses synchrotron radiation, under standard cryogenic conditions for such x-ray diffraction data collection. However alternative methods may also be used. For example, crystals can be characterized by using x-rays produced in a conventional source (such as a sealed tube or a rotating anode), optionally under cryogenic conditions. Methods of characterization include, but are not limited to, precession photography, oscillation photography and diffractometer data collection. [0031]
• Advantageously, the crystallizable compositions provided by this invention are amenable to x-ray crystallography. Thus, this invention also provides the three-dimensional structure of an HCV NS5B polypeptide at 1.9 Å resolution. Importantly, this has provided for the first time, detailed information about the shape and structure of the NS5B polymerase protein. [0032]
• The three-dimensional structure of the HCV NS5B polymerase of this invention is defined by a set of structure coordinates as set forth in Table 1. The term “structure coordinates” refers to Cartesian coordinates derived from mathematical equations related to the patterns obtained on diffraction of a beam of x-rays by the atoms (scattering centers) of NS5B polymerase in crystal form. The diffraction data are used to calculate electron density maps and to establish the positions of the individual atoms of the NS5B enzyme. [0033]
• Those of skill in the art will understand that a set of structure coordinates for an enzyme or an enzyme-complex or a portion thereof, is a relative set of points that define a shape in three dimensions. Thus, it is possible that an entirely different set of coordinates could define a similar or identical shape. Moreover, slight variations in the individual coordinates will have little effect on overall shape. [0034]
• The variations in coordinates discussed above may be generated because of mathematical manipulations of the structure coordinates. For example, the structure coordinates set forth in Table 1 can be manipulated by crystallographic permutations of the structure coordinates, fractionalization of the structure coordinates, additions, subtractions, rotations or translations to sets of the structure coordinates or any combinations of the above. [0035]
• Alternatively, modifications in the crystal structure due to mutations, additions, substitutions, and/or deletions of amino acids, or other changes in any of the components that make up the crystal may also account for variations in structure coordinates. If such variations are within an acceptable standard error as compared to the original coordinates, the resulting three-dimensional shape is considered to be the same. [0036]
• Various computational analyses are therefore necessary to determine whether a molecular complex or a portion thereof is sufficiently similar to all or parts of the NS5B polypeptide structure described above as to be considered the same. Such analyses may be carried out in current software applications, such as the Molecular Similarity application of QUANTA (Molecular Simulations Inc., San Diego, Calif.) version 4.1, and as described in the accompanying User's Guide. [0037]
• The Molecular Similarity application permits comparisons between different structures, different conformations of the same structure, and different parts of the same structure. The procedure used in Molecular Similarity to compare structures is divided into four steps: 1) input the structures to be compared; 2) define the atom equivalences in these structures; 3) perform a fitting operation; and 4) analyze the results. [0038]
• Each structure is identified by a name. One structure is identified as the target (i.e., the fixed structure); all remaining structures are working structures (i.e., moving structures). Since atom equivalency within QUANTA (Molecular Simulations Inc., San Diego, Calif.) is defined by user input, for the purpose of this invention, equivalent atoms are defined as protein alpha carbon atoms (Cα). When the Cα atoms of the working structure are superimposed on the relevant reference Cα atoms described by structure coordinates listed in Table 1 with an RMSD of less than 3 Å, the two structures are considered identical. More preferably, the root mean square deviation is less than 2.0 Å. [0039]
• The term “root mean square deviation” or “RMSD” means the square root of the arithmetic mean of the squares of the deviations from the mean. It is a way to express the deviation or variation from a trend or object. For purposes of this invention, the “root mean square deviation” defines the variation in the alpha carbon of a protein or protein complex from the relevant portion of the alpha carbon of the NS5B polypeptide as defined by the structure coordinates described herein. [0040]
• Thus, in accordance with the present invention, the structure coordinates of the NS5B polypeptide and portions thereof are stored in a machine-readable storage medium. Such data may be used for a variety of purposes, such as drug discovery and x-ray crystallographic analysis of a protein crystal. [0041]
• Accordingly, one aspect of this invention provides a machine-readable data storage medium comprising a data storage material encoded with the structure coordinates set forth in Table 1. [0042]
• A computer system useful in reading the machine readable data storage medium includes a computer comprising a central processing unit (“CPU”) and a memory storage device. In general, the computer system may be any computer with an operating system such as MS-DOS, PC-DOS, Windows, OS/2, Unix, Unix variant or MacOS. Particularly preferred computer systems are the Silicon Graphics Octane workstation or Compaq AlphaServer DS20. Other hardware systems and software packages will be known to those skilled in the art. [0043]
• Input hardware coupled to the computer system by input lines, may be implemented in a variety of ways. Machine-readable data of this invention may be inputted via the use of a modem or modems connected by a telephone line or a dedicated data line. Alternatively or additionally, the input hardware may comprise CD-ROM drives or disk drives. A keyboard or optical scanner may also be used as an input device. [0044]
• Output hardware, coupled to the computer system by output lines, may similarly be implemented by conventional devices. By way of example, output hardware may include a display terminal for displaying a graphical representation of a binding pocket of this invention using a program such as INSIGHT (Molecular Simulations Inc., San Diego, Calif.) as described herein. Output hardware might also include a printer, so that hard copy output may be produced, or a disk drive, to store system output for later use. [0045]
• In operation, the CPU coordinates the use of the various input and output devices, coordinates data accesses from mass storage and accesses to and from working memory, and determines the sequence of data processing steps. A number of programs may be used to process the machine-readable data of this invention. Such programs are discussed in reference to the computational methods of drug discovery as described herein. Specific references to components of the computer system are included as appropriate throughout the following description of the data storage medium. [0046]
• A magnetic data storage medium can be encoded with a machine-readable data by a computer system as described above. Storage medium may be, for example, a conventional floppy diskette or hard disk, having a suitable substrate, which may be conventional, and a suitable coating, which may be conventional, on one or both sides, containing magnetic domains whose polarity or orientation can be altered magnetically. Storage medium may also have an opening for receiving the spindle of a disk drive or other data storage device. Alternatively, an optically-readable data storage medium can be encoded with such a machine-readable data, or a set of instructions. Medium can be a conventional compact disk read only memory (CD-ROM) or a rewritable medium such as a magneto-optical disk which is optically readable and magneto-optically writable. [0047]
• In the case of CD-ROM, as is well known, a coating is reflective and is impressed with a plurality of pits to encode the machine-readable data. The arrangement of pits is read by reflecting laser light off the surface of the coating. A protective coating, which preferably is substantially transparent, is provided on top of the coating. [0048]
• In the case of a magneto-optical disk, as is well known, the coating has no pits, but has a plurality of magnetic domains whose polarity or orientation can be changed magnetically when heated above a certain temperature, as by a laser. The orientation of the domains can be read by measuring the polarization of laser light reflected from the coating. The arrangement of the domains encodes the data as described above. [0049]
• The present invention permits the use of structure-based drug design techniques to design, select, and optionally optimize the structure of chemical entities, including inhibitory compounds that are capable of binding to HCV NS5B polymerase or any portion thereof. Also, de novo drug design methods with iterative structure-based drug design methods can be used to develop inhibitors from the crystal structure of the present invention. [0050]
• One particularly useful drug design technique enabled by this invention is structure-based drug design. Structure-based drug design is a method for optimizing associations between a protein and a compound by determining and evaluating the three-dimensional structures of one or more sets of protein/compound complexes. [0051]
• Those skilled in the art will realize that association of natural ligands or substrates with the binding pockets of their corresponding receptors or enzymes is the basis of many biological mechanisms of action. The term “binding pocket”, as used herein, refers to any region of a molecule or molecular complex, that, as a result of its shape, favorably associates with another chemical entity or compound. Similarly, drugs may exert their biological effects through association with the binding pockets of receptors and enzymes. Such association may occur with all or a subset of the binding pockets. An understanding of such associations will help lead to the design of drugs having more favorable associations with the target enzyme, and thus, improved biological effects. Therefore, this information is valuable in designing enzyme inhibitors, such as inhibitors of HCV NS5B polypeptides. [0052]
• In iterative structure-based drug design, crystals of a series of protein/compound complexes are obtained and then the three-dimensional structures of each complex are solved. Such an approach provides insight into the association between the proteins and compounds of each complex. This is accomplished by selecting a compound with inhibitory activity, obtaining crystals of the polypeptide in complex with this compound, solving the three-dimensional structure of the complex, and comparing the polypeptide/compound associations between the new structure and previously solved structure(s). By observing how changes in the compound affect the protein/compound associations, these associations may be optimized. [0053]
• In some cases, iterative structure-based drug design is carried out by forming successive protein-compound complexes and then crystallizing each new complex. Alternatively, a pre-formed protein crystal is soaked in the presence of an inhibitor, thereby forming a protein/compound complex and obviating the need to crystallize each individual protein/compound complex. Advantageously, the HCV NS5B polymerase crystals provided by this invention may be soaked in the presence of a compound or compounds, such as NS5B inhibitors, substrates or other ligands to provide NS5B polypeptide compound crystal complexes. As used herein, the term “soaked” refers to a process in which the crystal is transferred to a solution containing the compound of interest or the compound of interest is added to the solution containing the crystal. [0054]
• The structure coordinates set forth in Table 1 can also be used to aid in obtaining structural information about another crystallized molecule or molecular complex. This may be achieved by any of a number of well-known techniques, including molecular replacement. [0055]
• The structure coordinates set forth in Table 1 can also be used for determining at least a portion of the three-dimensional structure of molecules or molecular complexes which contain at least some structurally similar features to HCV NS5B. In particular, structural information about another crystallized molecule or molecular complex may be obtained using well-known techniques, including molecular replacement. [0056]
• Therefore, another aspect of this invention provides a method of utilizing molecular replacement to obtain structural information about a crystallized molecule or molecular complex whose structure is unknown comprising the steps of: [0057]
• a) generating an x-ray diffraction pattern from said crystallized molecule or molecular complex; and [0058]
• b) applying crystallographic phases derived from at least a portion of the structure coordinates set forth in Table 1 to the x-ray diffraction pattern to generate a three-dimensional electron density map of at least a portion of the molecule or molecular complex whose structure is unknown. [0059]
• Once the structure coordinates of a protein crystal have been determined, they are useful in solving the structures of other crystals. In addition, the structures of NS5B complexes can be determined from the structure coordinates of the present invention. For example, complexes may be crystallized and their structure elucidated using such methods as difference Fourier or molecular replacement. NS5B complexes suitable for such analysis include, for example, NS5B in complex with an oligonucleotide template/primer duplex (i.e. substrate), wherein the duplex may have a single-stranded overhang of one or both strands on either or both ends of the oligonucleotide. Another example complex is NS5B complexed with a nucleotide triphosphate (i.e. substrate) or analog thereof. Most preferred is NS5B complexed with inhibitors such as nucleotide analogs, non-nucleotide inhibitors or inhibitors unrelated to substrate molecules. Yet another NS5B complex suitable for structure determination using the structure coordinates of NS5B is NS5B in complex with other members of the putative replicase complex, such as HCV NS3 protein, NS3 helicase domain, NS3 protease domain or other HCV proteins. A further NS5B complex suitable for structure determination is NS5B in complex with one or more cellular host factors (Cf. thioredoxin and T7 DNA polymerase) [Doublié et al., [0060] Nature 391: 251-258 (1998)]. Suitable complexes of NS5B may contain several other molecules or combinations of the above described complexes.
• Preferably, the crystallized molecule or molecular complex comprises a NS5B polypeptide. More preferably, the crystallized molecule or molecular complex is obtained by soaking a crystal of this invention in a solution. By using molecular replacement, all or part of the structure coordinates of the NS5B polymerase provided by this invention (and set forth in Table 1) can be used to determine the structure of a crystallized molecule or molecular complex whose structure is unknown more quickly and efficiently than attempting to determine such information ab initio. [0061]
• Molecular replacement provides an accurate estimation of the phases for an unknown structure. Phases are a factor, in equations used to solve crystal structures, that can not be measured experimentally. Obtaining accurate values for the phases, by methods other than molecular replacement, is a time-consuming process. However, when the crystal structure of a protein containing at least a homologous portion has been solved, the phases from the known structure may provide a satisfactory initial estimate of the phases for the unknown structure. [0062]
• Thus, this method involves generating a preliminary model of a molecule or molecular complex whose structure coordinates are unknown, by orienting and positioning the relevant portion of the NS5B polymerase according to Table 1 within the unit cell of the crystal of the unknown molecule or molecular complex so as best to account for the observed x-ray diffraction pattern amplitudes to generate an electron density map of the structure whose coordinates are unknown. This, in turn, can be subjected to any well-known model building and structure refinement technique to provide a final, accurate structure of the unknown crystallized molecule or molecular complex [Lattman, “Use of the Rotation and Translation Functions”, in [0063] Meth. Enzymol., 115: 55-77 (1985); Rossman, ed., “The Molecular Replacement Method”, Int. Sci. Rev. Ser., No. 13, Gordon & Breach, New York (1972)].
• Phase information from the structure coordinates of the present invention may be used to elucidate the structure of other crystals. For example, NS5B molecules in complex with other atoms or molecules, as described above, including complexes containing a heavy atom substructure from which useful phasing information may be extracted. Such complexes include, for example, those containing sulfur atoms of the endogenous cysteine and methionine amino acids as well as any atoms incorporated into, soaked into or cocrystallized within the crystal lattice. Other structures which can be elucidated using the phase information of the present invention include for example other RNA-dependent RNA polymerases (RdRps) of sufficient three-dimensional structure similarity to HCV NS5B as to be solved using molecular replacement. Examples of such RdRps include but are not limited to RdRp from bovine viral diarrhea virus, RdRp from yellow fever virus and RdRp from Dengue virus. Also, RdRps in a complex with a small molecule substrate, inhibitor, intermediate, transition state analog, product or analog of any of these may also be solved using phase information contained in the present invention. Other complexes whose structure can be elucidated from the phase information of the present invention include an RdRp in a complex with a macromolecule such as a template/primer substrate or host elongation factor, such as T7 DdDp/thioredoxin, or with a transcription inhibitor, such as T7 DdRp/T7 lysozyme, or with another HCV protein, such as NS3 protein, NS3 helicase or NS3 protease for example. Complexes containing a combination of the above molecules may also be solved using phase information of the present invention. [0064]
• The structure of any portion of any crystallized molecule or molecular complex that is sufficiently homologous to any portion of the NS5B polymerase can be solved by this method. The difference Fourier method simply calculates an electron density map using phases calculated from the structure coordinates and observed diffraction amplitudes from a crystal of an unknown structure. This well-known method is often used to solve structures of protein/ligand complexes where the ligand is small and does not affect the crystal form significantly. [0065]
• In a preferred embodiment, the method of molecular replacement is utilized to obtain structural information about a molecule wherein the molecule comprises a NS5B polypeptide or variant or complex thereof. Preferably the NS5B polypeptide comprises tNS5B or homologues thereof. [0066]
• The structure coordinates of NS5B polymerase provided by this invention are particularly useful in solving the structure of other crystal forms of NS5B polypeptides. [0067]
• The structure coordinates are also particularly useful to solve the structure of crystals of NS5B polypeptides, particularly tNS5B and polypeptides related in structure to NS5B. This approach enables the determination of the optimal sites for interaction between chemical entities, including interaction of candidate NS5B inhibitors with NS5B. [0068]
• All of the complexes referred to above may be studied using well-known x-ray diffraction techniques may be refined versus x-ray data to 3 Å resolution or better, to an R[0069] _free value of about 0.40 or less using computer software, such as X-PLOR [Yale University, ©1992, distributed by Molecular Simulations, Inc.; see e.g., Blundell & Johnson, supra; Meth, Enzymol., vol. 114 & 115, H. W. Wyckoff et al., eds., Academic Press (1985)]. This information may thus be used to optimize known NS5B inhibitors, and to design new NS5B inhibitors.
• In order that this invention be more fully understood, the following examples are set forth. These examples are for the illustrative purposes only and are not to be construed as limiting the scope of this invention in any way. [0070]
EXAMPLE 1 Construction of tNS5B
• The amino acid sequence of NS5B (BK) was compared to 16 NS5B proteins from different genotypes and subtypes. Four isolates represent genotype 1 subtype a (HCV-1a) and five are from HCV-1b. The rest are from HCV-2a, 2b, 3a, 3b, 4a, 5a and 6a. Two substitutions were made to the NS5B (BK) sequence, one “T” to “V” at position 335, the other “V” to “A” at position 344 numbered according to SEQ ID NO: 1. The NS5B protein contains an additional change from the published NS5B (BK) sequence (GenBank Accession No. 130458), namely, an “R” to “Q” at position 550 numbered according to SEQ ID NO: 1. This NS5B protein has an amino acid sequence more similar than the published NS5B sequence to the other genotypes analyzed. [0071]
• To make these substitutions, site-directed mutagenesis using the “Quick Change” mutagenesis kit (Stratagene, Calif.) was performed. The resulting clone was verified for correctness by direct sequencing. This NS5B construct was subcloned into pET-21b (Novagen, Wis.) between NheI and BamHI sites. Additional codons were engineered at the N-terminus (coding for a polyhistidine tag, MASHHHHHH, and replacing the native amino acids “SM” at the N-terminus of NS5B) to facilitate the cloning and purification. The C-terminal 21 amino acids were deleted to improve the solubility of NS5B. The sequence of the modified NS5B (designated as His-NS5BΔCT21) is set forth as SEQ ID NO: 1. [0072]
EXAMPLE 2 Expression and Purification of tNS5B
• Hepatitis C virus (HCV) NS5B RNA-dependent RNA polymerase (RdRp) was cloned, transformed into [0073] E. coli and purified as previously described using nickel chelate chromotography. The particular construct used in this Example is described above and incorporated a six histidine tag at the N-terminus and 21-residue truncation from the C-terminus. See also Ferrari et al., J. Virol. 73:1649-1654 (1999). HCV NS5B RdRp was further purified using cation exchange resin (Mono-S HR 16/10, (Amersham Pharmacia Biotech AB, Uppsala, Sweden)) after overnight dialysis into 10% (v/v) glycerol, and 1 M glycine pH 7.0. After gel filtration chromatography (HiPrep 16/60 Sephacryl S100 High Resolution (Amersham Pharmacia AB, Uppsala, Sweden)) into 10% (v/v) glycerol, 600 mM NaCl, 5 mM DTT and 10 mM Tris pH 7.5, recombinant HCV NS5B was concentrated to between 10 and 40 mg/mL. At this stage, the concentrated protein was stored at −80° C. until needed.
EXAMPLE 3 Crystallization and Data Collection
• Crystallization experiments were conducted using both hanging-drop vapor diffusion and microbatch methods using newly prepared or freshly-thawed protein. For vapor-diffusion experiments, 2 μL of protein was mixed with an equal volume of precipitant solution, placed on the underside of a siliconized glass coverslip, and sealed in close proximity to 1 mL of the precipitant solution. For the microbatch experiments, 2 μL of protein was mixed thoroughly with an equal volume of precipitant solution and dispensed beneath a layer of paraffin oil. The precipitant solution contained poly(ethylene)glycol 1000 to 20,000 (PEG; average MW ranging from 1000 to 20,000 Da) with concentrations ranging from 15 to 25% [(v/v) or (w/v)]. The precipitant solution also contained 10% (v/v) glycerol and concentrations of NaCl ranging from 0 to 600 mM NaCl, using various buffers between pH 4.5 and 7.0. These buffers included acetate, MES, and Tris. After incubation at temperatures between 4° C. and 26° C. for 24 h, small plate-like crystals formed. Crystals grew to terminal size within two weeks with dimensions up to 300×300×50 μm. After transfer of the crystals to cryoprotectant containing a few percent more PEG than the crystallization medium and up to 30% (v/v) glycerol, the crystals could be either frozen directly in liquid propane for storage prior to diffraction data collection or frozen in a gaseous nitrogen stream immediately before diffraction data collection. [0074]
EXAMPLE 4 Protein Preparation, MAD Experiment and Phasing
• In preparation for a multiwavelength anomalous diffraction (MAD) experiment for the purpose of obtaining experimental crystallographic phases, a suitable atom or set of atoms must be incorporated into the crystal lattice. It is essential that this atom have an absorption edge within the practical range of x-ray wavelengths used for diffraction data collection. Rather than absorption, fluorescence is conventionally measured. This atom or set of atoms may be added exogenously to the native protein molecule (by soaking or cocrystallization methods), incorporated synthetically or incorporated biosynthetically into the protein itself. We chose the last method by substituting selenomethionine into the protein for the native methionine. This was accomplished by inhibiting the expression system's pathway for methionine biosynthesis and adding a suitable amount of selenomethionine to the growth medium for incorporation into the overexpressed protein. One may also use an expression system which is auxotrophic for methionine and similarly provide selenomethionine in the growth medium. This process is described in Doublie [Doublié, [0075] Meth. Enz. 276: 523-530 (1997)].
• The selenomethionine-incorporated HCV NS5B protein was purified and crystallized in the same manner as the wild-type (sulfur-containing methionine) enzyme. [0076]
• A MAD experiment was performed at beamline 17-ID-B at the Advanced Photon Source at Argonne National Laboratory as described in Hendrickson and Ogata [Hendrickson & Ogata, [0077] Meth. Enz. 276: 494-523 (1997)]. Briefly, an x-ray fluorescence energy scan was collected from a Se-met NS5B crystal. Data from this scan were used to assign the fluorescence edge and peak to determine the precise wavelengths of x-ray radiation required for the experiment. Complete x-ray diffraction data sets were collected, using the inverse-beam method [Hendrickson & Ogata, Meth. Enz. 276: 494-523 (1997)], at the peak fluorescence (wavelength=0.979 Å), at the fluorescence edge (0.980 Å) and at a low-energy remote wavelength (1.032 Å).
• Unprocessed diffraction images were indexed and the diffraction intensities integrated using the HKL computer program package [Otwinowski & Minor, [0078] Meth. Enzymol. 276: 307-326 (1997)]. Integrated intensities were reduced to unique data (as amplitides) using the programs of the CCP4 package including SCALA and TRUNCATE [Bailey, Meth. Enzymol. 276: 307-326 (1994); Evans, Joint CP4 and ESF-EACBM Newsletter 33: 22-24 (1997); French & Wilson, Acta Crystallogr. A34: 517-525 (1978)].
• The selenium atom substructure was deduced using the direct methods structure solution software Shake-and-Bake version 2.0 beta [Miller et al., [0079] Acta Crystallogr. A34: 517-525 (1993); Miller et al., J. Appl. Crystallogr. 27: 613-621 (1994)] using the reduced, unique data from the peak fluorescence wavelength only.
• The calculated sites for the 22 expected (based on amino acid sequence of the NS5B monomer and the anticipation of two NS5B monomers per asymmetric unit, which is based on calculation of the Matthews coefficient and other crystallographic analyses [Matthews, [0080] J. Mol. Biol. 33: 491-497 (1968)]) were then refined and experimental MAD phases calculated using the software SHARP [de La Fortelle & Bricogne, Meth. Enzymol. 276: 472-494 (1996)]. Subsequent density modification using the program SOLOMON [Abrahams & Leslie, Acta Crystallogr. D52: 30-42 (1996)] resulted in an interpretable electron density map.
EXAMPLE 5 Model Building and Refinement
• After the polypeptide backbone was fit into the experimental electron density using the software O [Jones et al., [0081] Acta Crystallogr. A47: 110-119 (1991)], amino acid side chains were fit into electron density and the HCV NS5B primary sequence was registered onto the three dimensional polypeptide trace. After an initial cycle of manual fitting, the three dimensional coordinates were subjected to coordinate and B-factor refinement using simulated-annealing techniques implemented in the program X-PLOR [Brünger et al., Acta Crystallogr A 46: 585-93 (1990); Karplus et al., Cold Spring Harb Symp Quant Biol 52: 381-90 (1987)]. Iterative cycles of manual rebuilding, placement of solvent molecules, and refinement followed until convergence of the free R-factor to 0.30 [Kleywegt & Brunger, Structure 4:897-904 (1996); Kleywegt & Jones, Structure 3: 535-40 (1995)]. The stereochemical quality of the model was checked and verified at each cycle with the aid of the programs PROCHECK [Laskowski et al., J. Appl. Crystallogr. 26: 283-291 (1993)] and WHATIF [Hooft et al., Nature 381: 272 (1996)].
• Crystals contain two HCV NS5B monomers per asymmetric unit and belong to space group P2[0082] ₁2₁2₁ with unit cell dimensions 86×105×126 Å. These crystals diffract to at least 1.9 Å resolution. A refined model of HCV NS5B RdRp was produced using data collected from a selenomethionine-incorporated protein. This three-dimensional atomic model contains greater than 95% of the expected scattering matter in the crystal and may be used to solve, using difference Fourier or molecular replacement techniques, the crystal structures of HCV NS5B:ligand complexes where the ligand is a small-molecule inhibitor or substrate of this enzyme. This crystal form is suitable for structure-based drug design due to: (a) only modest concentrations of NaCl and PEG used for crystallization and (b) exposure of the active site to solvent channels. A schematic-representation of the HCV NS5B RdRp structure is shown in FIG. 1(b).
• FIG. 1([0083] b) contains schematic representations of the HCV NS5B RdRp monomer in a single large image, showing the location of the structural motifs in the three dimensional structure. The conserved structural motifs found in polymerases [Hansen et al., Structure, 5:1109-1122 (1997)] are denoted as lettered dark gray regions; the remainder of the molecule is lighter. The amino acid sequence of these motifs is shown (FIG. 1(a)), above FIG. 1(b) and are:
• Motif A: This region forms one strand of the central beta-sheet and contributes an aspartate (D) to the active site; [0084]
• Motif B: This region determines specificity between a NTP and dNTP substrate; [0085]
• Motif C: This motif contains the sequence motif GDD and is directly implicated in divalent metal binding and nucleotidyl transferase activity; [0086]
• Motif D: Buttresses the central beta-sheet; and [0087]
• Motif E: Determines specificity between DNA and RNA template. [0088]
• These motifs have all individually been shown to be required for catalytic activity [Hansen et al., [0089] Structure, 5:1109-1122 (1997); Joyce & Steitz, Ann. Rev. Biochem. 63:777-822 (1994); Poch et al., EMBO J. 8:3867-3874 (1989); Sousa, Trends Biochem Sci. 21:186-190 (1996)]. The three-dimensional colocalization of the motifs (in the ‘palm’ subdomain) defines the position of the catalytic active site. Additionally, the ‘thumb’ and ‘fingers’ regions (denoted on the Figure), have been shown to bind to the primer strand substrate and template strand substrate, respectively, in other members of the greater polymerase family [Doublie et al., Nature 391:251-258 (1998); Huang et al., Science 282:1669-1675 (1998); Jacobo-Molina et al., Proc. Natl. Acad. Sci. USA 90:6320-632 (1993); Kiefer et al., Nature 391:304-307 (1998), Pelletier et al., Science 264:1891-1903 (1994)].
• FIG. 1([0090] b) was created using Molscript and Raster3D [Kraulis, J. Appl. Crystallogr. 24:946-950 (1991); Merritt & Bacon, Meth. Enzymol. 276:505-524 (1997)].
• Table 1 lists the atomic structure coordinates for hepatitis C virus recombinant tNS5B polymerase, as derived by x-ray diffraction from crystals. The specific columns in Table 1 are defined as follows: [0091]

  Column	Description
  1	Residue number (using numbering scheme of Table 1)
  2	Residue name, using one-letter code (X = solvent)
  3	Atom name, conventional PDB nomenclature (OW = solvent)
  4	X-coordinate in orthogonal Ångströms, multiplied by 10
  5	Y-coordinate in orthogonal Ångströms, multiplied by 10
  6	Z-coordinate in orthogonal Ångströms, multiplied by 10
  7	B-factor, in Å2

• The descriptions of the foregoing embodiments of the invention have been presented for purpose of illustration and description. They are not intended to be exhaustive or to limit the invention to the precise forms disclosed, and obviously many modifications and variations are possible in light of the above teaching. The embodiments were chosen and described in order to best explain the principles of the invention to thereby enable others skilled in the art to utilize the invention in various embodiments and with various modifications as are suited to the particular use contemplated. It is intended that the scope of the invention be defined by the claims appended hereto. [0092]

  	TABLE I
  	7	H	N	161	376	196	40
  	7	H	CA	152	378	208	40
  	7	H	C	159	374	222	36
  	7	H	O	152	369	231	32
  	7	H	CB	138	371	207	42
  	7	H	CG	129	376	196	44
  	7	H	ND1	124	368	187	43
  	7	H	CD2	125	389	193	42
  	7	H	CE1	117	375	178	46
  	7	H	NE2	117	388	182	43
  	8	H	N	172	376	223	33
  	8	H	CA	178	373	235	31
  	8	H	C	178	384	245	24
  	8	H	O	178	395	241	19
  	8	H	CB	193	369	232	38
  	8	H	CG	195	356	225	45
  	8	H	ND1	201	354	213	44
  	8	H	CD2	190	343	229	45
  	8	H	CE1	200	342	209	48
  	8	H	NE2	194	335	219	50
  	9	S	N	177	380	258	22
  	9	S	CA	177	391	268	20
  	9	S	C	189	399	268	18
  	9	S	O	189	411	271	17
  	9	S	CB	175	384	282	18
  	9	S	OG	183	372	283	19
  	10	Y	N	201	393	265	18
  	10	Y	CA	214	400	265	21
  	10	Y	C	223	394	255	20
  	10	Y	O	222	383	251	20
  	10	Y	CB	221	399	278	17
  	10	Y	CG	214	405	291	17
  	10	Y	CD1	216	419	294	16
  	10	Y	CD2	206	397	299	19
  	10	Y	CE1	209	424	305	19
  	10	Y	CE2	200	403	310	19
  	10	Y	CZ	201	416	313	17
  	10	Y	OH	195	421	323	25
  	11	T	N	233	403	250	22
  	11	T	CA	243	398	241	25
  	11	T	C	256	404	248	25
  	11	T	O	256	415	253	26
  	11	T	CB	243	404	226	25
  	11	T	OG1	240	418	226	28
  	11	T	CG2	232	396	218	26
  	12	W	N	266	396	249	25
  	12	W	CA	279	400	256	26
  	12	W	C	291	401	247	27
  	12	W	O	293	393	238	28
  	12	W	CB	281	390	267	20
  	12	W	CG	269	388	276	20
  	12	W	CD1	261	378	277	19
  	12	W	CD2	265	398	286	19
  	12	W	NE1	252	380	287	19
  	12	W	CE2	254	392	293	19
  	12	W	CE3	269	410	291	17
  	12	W	CZ2	247	398	303	16
  	12	W	CZ3	262	416	301	21
  	12	W	CH2	251	410	307	14
  	13	T	N	299	411	250	28
  	13	T	CA	312	413	242	28
  	13	T	C	323	405	248	31
  	13	T	O	332	400	241	35
  	13	T	CB	317	428	242	26
  	13	T	OG1	319	432	256	27
  	13	T	CG2	307	437	235	26
  	14	G	N	323	403	261	31
  	14	G	CA	333	395	267	30
  	14	G	C	341	404	277	30
  	14	G	O	350	399	284	31
  	15	A	N	339	417	277	27
  	15	A	CA	345	426	286	26
  	15	A	C	339	422	300	29
  	15	A	O	327	419	301	29
  	15	A	CB	343	441	283	22
  	16	L	N	347	423	310	31
  	16	L	CA	342	419	324	30
  	16	L	C	334	429	331	24
  	16	L	O	336	441	329	25
  	16	L	CB	354	415	332	30
  	16	L	CG	363	404	328	33
  	16	L	CD1	375	403	337	35
  	16	L	CD2	356	391	328	32
  	17	I	N	325	425	339	26
  	17	I	CA	316	433	347	25
  	17	I	C	326	436	359	25
  	17	I	O	330	426	366	26
  	17	I	CB	303	427	353	21
  	17	I	CG1	294	423	341	19
  	17	I	CG2	296	436	362	18
  	17	I	CD1	281	418	344	21
  	18	T	N	331	448	360	25
  	18	T	CA	341	451	370	27
  	18	T	C	336	459	382	28
  	18	T	O	326	466	382	26
  	18	T	CB	352	459	363	22
  	18	T	OG1	347	471	357	23
  	18	T	CG2	359	451	353	20
  	19	P	N	343	457	393	30
  	19	P	CA	339	463	406	33
  	19	P	C	344	478	406	38
  	19	P	O	352	482	398	37
  	19	P	CB	346	455	417	32
  	19	P	CG	358	450	410	33
  	19	P	CD	354	447	396	30
  	20	C	N	339	485	416	43
  	20	C	CA	343	499	418	46
  	20	C	C	355	498	428	48
  	20	C	O	366	497	424	52
  	20	C	CB	332	508	423	48
  	20	C	SG	334	525	417	65
  	21	A	N	351	498	441	47
  	21	A	CA	361	497	451	45
  	21	A	C	364	482	454	44
  	21	A	O	359	474	447	46
  	21	A	CB	357	504	464	46
  	22	A	N	372	479	464	44
  	22	A	CA	375	466	468	42
  	22	A	C	362	460	473	40
  	22	A	O	353	467	479	38
  	22	A	CB	386	465	479	44
  	23	E	N	361	446	472	37
  	23	E	CA	349	439	476	35
  	23	E	C	353	428	486	33
  	23	E	O	362	421	484	35
  	23	E	CB	342	433	464	32
  	23	E	CG	337	442	453	30
  	23	E	CD	332	435	441	33
  	23	E	OE1	339	427	435	33
  	23	E	OE2	320	437	437	33
  	24	E	N	345	427	497	32
  	24	E	CA	346	417	507	29
  	24	E	C	336	406	505	27
  	24	E	O	324	410	502	28
  	24	E	CB	344	423	521	30
  	24	E	CG	354	434	525	39
  	24	E	CD	351	437	540	41
  	24	E	OE1	342	445	542	40
  	24	E	OE2	359	432	548	43
  	25	S	N	339	394	506	28
  	25	S	CA	329	383	505	28
  	25	S	C	327	377	519	26
  	25	S	O	316	372	522	26
  	25	S	CB	334	373	495	30
  	25	S	OG	345	365	500	34
  	26	K	N	338	377	527	26
  	26	K	CA	337	370	540	28
  	26	K	C	332	380	551	20
  	26	K	O	336	392	551	20
  	26	K	CB	351	365	544	29
  	26	K	CG	363	375	544	41
  	26	K	CD	367	378	529	43
  	26	K	CE	372	392	528	40
  	26	K	NZ	370	396	514	41
  	27	L	N	324	375	560	23
  	27	L	CA	318	383	571	22
  	27	L	C	329	390	579	21
  	27	L	O	337	384	585	23
  	27	L	CB	310	374	580	23
  	27	L	CG	302	380	592	16
  	27	L	CD1	293	391	588	14
  	27	L	CD2	295	369	599	16
  	28	P	N	329	404	579	22
  	28	P	CA	338	411	587	23
  	28	P	C	335	408	601	23
  	28	P	O	324	407	605	22
  	28	P	CB	335	426	583	23
  	28	P	CG	327	425	571	25
  	28	P	CD	319	412	572	22
  	29	I	N	346	407	609	20
  	29	I	CA	344	403	623	19
  	29	I	C	350	414	633	23
  	29	I	O	362	417	632	24
  	29	I	CB	350	390	627	17
  	29	I	CG1	342	379	619	20
  	29	I	CG2	349	387	641	20
  	29	I	CD1	328	377	622	12
  	30	N	N	342	419	642	22
  	30	N	CA	347	429	652	20
  	30	N	C	344	423	666	16
  	30	N	O	342	411	667	18
  	30	N	CB	341	443	650	18
  	30	N	CG	327	445	653	17
  	30	N	OD1	320	435	657	20
  	30	N	ND2	322	457	652	18
  	31	A	N	345	431	676	19
  	31	A	CA	342	426	690	20
  	31	A	C	328	423	693	22
  	31	A	O	325	415	702	23
  	31	A	CB	348	436	700	19
  	32	L	N	318	429	686	23
  	32	L	CA	304	427	688	23
  	32	L	C	298	415	681	23
  	32	L	O	288	410	685	26
  	32	L	CB	296	440	683	20
  	32	L	CG	301	453	689	23
  	32	L	CD1	294	465	683	21
  	32	L	CD2	298	453	704	29
  	33	S	N	305	411	670	23
  	33	S	CA	301	399	662	22
  	33	S	C	295	387	669	24
  	33	S	O	284	383	667	24
  	33	S	CB	312	395	653	18
  	33	S	OG	316	406	645	17
  	34	N	N	303	381	678	26
  	34	N	CA	299	369	685	25
  	34	N	C	287	369	695	23
  	34	N	O	281	359	698	22
  	34	N	CB	312	362	692	29
  	34	N	CG	322	357	682	35
  	34	N	OD1	318	351	672	37
  	34	N	ND2	334	358	685	40
  	35	S	N	284	381	700	22
  	35	S	CA	272	382	708	25
  	35	S	C	259	380	700	27
  	35	S	O	249	377	705	28
  	35	S	CB	271	396	715	23
  	35	S	OG	270	407	706	30
  	36	L	N	261	382	686	26
  	36	L	CA	249	379	677	24
  	36	L	C	250	366	669	24
  	36	L	O	241	358	669	26
  	36	L	CB	248	391	668	22
  	36	L	CG	237	390	656	20
  	36	L	CD1	223	389	662	22
  	36	L	CD2	238	401	647	19
  	37	L	N	262	364	663	23
  	37	L	CA	263	352	654	25
  	37	L	C	277	345	655	25
  	37	L	O	287	351	654	27
  	37	L	CB	261	356	640	21
  	37	L	CG	258	346	629	21
  	37	L	CD1	247	352	619	18
  	37	L	CD2	270	344	621	22
  	38	R	N	277	332	658	27
  	38	R	CA	289	324	659	31
  	38	R	C	294	317	647	30
  	38	R	O	306	315	644	27
  	38	R	CB	289	315	671	38
  	38	R	CG	289	322	684	47
  	38	R	CD	286	313	696	57
  	38	R	NE	294	316	708	68
  	38	R	CZ	296	307	717	73
  	38	R	NH1	291	295	717	75
  	38	R	NH2	304	311	728	75
  	39	H	N	284	312	639	29
  	39	H	CA	288	304	627	30
  	39	H	C	291	314	615	29
  	39	H	O	284	313	605	32
  	39	H	CB	276	295	623	28
  	39	H	CG	273	284	633	28
  	39	H	ND1	263	275	632	32
  	39	H	CD2	280	282	645	32
  	39	H	CE1	263	267	642	33
  	39	H	NE2	273	271	650	33
  	40	H	N	302	321	616	26
  	40	H	CA	306	331	606	29
  	40	H	C	307	326	591	29
  	40	H	O	305	334	582	27
  	40	H	CB	320	337	610	28
  	40	H	CG	320	342	624	33
  	40	H	ND1	332	344	632	31
  	40	H	CD2	310	346	633	33
  	40	H	CE1	329	348	644	32
  	40	H	NE2	316	349	645	32
  	41	N	N	311	313	589	29
  	41	N	CA	312	308	576	33
  	41	N	C	299	305	569	34
  	41	N	O	299	301	557	37
  	41	N	CB	320	295	577	38
  	41	N	CG	335	297	581	45
  	41	N	OD1	340	308	581	47
  	41	N	ND2	342	286	584	48
  	42	M	N	288	308	575	35
  	42	M	CA	275	307	569	33
  	42	M	C	271	320	561	33
  	42	M	O	263	319	552	33
  	42	M	CB	265	304	579	38
  	42	M	CG	267	292	588	41
  	42	M	SD	262	275	579	57
  	42	M	CE	242	278	576	48
  	43	V	N	278	331	565	28
  	43	V	CA	275	344	560	26
  	43	V	C	285	349	549	26
  	43	V	O	297	348	551	28
  	43	V	CB	274	354	571	20
  	43	V	CG1	271	368	565	16
  	43	V	CG2	262	351	580	20
  	44	Y	N	280	354	538	25
  	44	Y	CA	288	359	527	24
  	44	Y	C	281	370	520	23
  	44	Y	O	269	372	520	21
  	44	Y	CB	292	347	518	22
  	44	Y	CG	280	343	509	25
  	44	Y	CD1	271	334	514	26
  	44	Y	CD2	278	/348	496	25
  	44	Y	CE1	260	330	507	24
  	44	Y	CE2	267	344	489	22
  	44	Y	CZ	258	335	494	25
  	44	Y	OH	246	331	487	27
  	45	A	N	289	378	513	21
  	45	A	CA	284	389	504	23
  	45	A	C	287	384	490	27
  	45	A	O	297	377	487	30
  	45	A	CB	290	402	507	16
  	46	T	N	277	387	481	24
  	46	T	CA	280	383	467	21
  	46	T	C	289	394	462	22
  	46	T	O	289	405	466	24
  	46	T	CB	267	384	458	15
  	46	T	OG1	261	397	460	17
  	46	T	CG2	258	373	462	17
  	47	T	N	297	390	452	26
  	47	T	CA	307	400	446	26
  	47	T	C	308	398	431	25
  	47	T	O	303	388	425	23
  	47	T	CB	321	396	453	25
  	47	T	OG1	330	407	452	33
  	47	T	CG2	327	384	446	22
  	48	S	N	314	408	424	26
  	48	S	CA	315	407	409	26
  	48	S	C	322	395	404	29
  	48	S	O	320	391	393	31
  	48	S	CB	322	420	404	24
  	48	S	OG	336	419	407	26
  	49	R	N	329	388	413	29
  	49	R	CA	336	376	410	27
  	49	R	C	327	365	405	28
  	49	R	O	332	355	399	28
  	49	R	CB	345	371	421	32
  	49	R	CG	357	380	425	35
  	49	R	CD	367	374	434	42
  	49	R	NE	363	374	448	52
  	49	R	CZ	364	385	456	54
  	49	R	NH1	369	396	451	55
  	49	R	NH2	361	384	469	55
  	50	S	N	314	366	407	26
  	50	S	CA	304	356	402	26
  	50	S	C	295	362	392	24
  	50	S	O	285	356	388	22
  	50	S	CB	296	350	414	26
  	50	S	OG	287	360	419	29
  	51	A	N	298	374	386	25
  	51	A	CA	290	381	376	26
  	51	A	C	288	372	364	28
  	51	A	O	277	372	357	27
  	51	A	CB	296	394	373	18
  	52	G	N	299	364	360	30
  	52	G	CA	299	355	349	27
  	52	G	C	287	345	350	29
  	52	G	O	280	343	340	29
  	53	L	N	286	339	362	29
  	53	L	CA	276	329	364	30
  	53	L	C	262	335	363	29
  	53	L	O	253	329	358	30
  	53	L	CB	278	324	378	32
  	53	L	CG	287	312	380	34
  	53	L	CD1	290	310	394	34
  	53	L	CD2	281	300	373	35
  	54	R	N	260	348	368	27
  	54	R	CA	248	355	367	27
  	54	R	C	244	357	352	26
  	54	R	O	233	354	348	23
  	54	R	CB	248	368	375	26
  	54	R	CG	235	376	374	26
  	54	R	CD	223	369	379	28
  	54	R	NE	223	364	393	34
  	54	R	CZ	214	357	398	35
  	54	R	NH1	204	353	391	35
  	54	R	NH2	215	353	411	31
  	55	Q	N	254	362	345	28
  	55	Q	CA	253	365	331	29
  	55	Q	C	247	353	324	29
  	55	Q	O	238	354	315	29
  	55	Q	CB	266	369	324	24
  	55	Q	CG	271	383	326	25
  	55	Q	CD	285	386	321	30
  	55	Q	OE1	287	394	312	30
  	55	Q	NE2	294	379	327	35
  	56	K	N	251	341	327	29
  	56	K	CA	247	329	321	31
  	56	K	C	232	325	325	34
  	56	K	O	225	320	316	37
  	56	K	CB	256	317	325	32
  	56	K	CG	270	319	320	37
  	56	K	CD	279	307	324	41
  	56	K	CE	293	309	317	45
  	56	K	NZ	291	309	302	44
  	57	K	N	228	328	337	35
  	57	K	CA	214	325	341	33
  	57	K	C	204	335	334	28
  	57	K	O	194	331	329	33
  	57	K	CB	212	326	356	34
  	57	K	CG	221	316	364	44
  	57	K	CD	217	316	379	49
  	57	K	CE	227	307	387	49
  	57	K	NZ	228	294	381	54
  	58	V	N	207	348	334	26
  	58	V	CA	199	358	328	24
  	58	V	C	199	359	313	23
  	58	V	O	190	366	307	22
  	58	V	CB	202	372	334	23
  	58	V	CG1	202	372	349	23
  	58	V	CG2	216	377	330	22
  	59	T	N	207	352	306	25
  	59	T	CA	208	353	291	24
  	59	T	C	201	341	284	24
  	59	T	O	206	330	285	24
  	59	T	CB	223	353	286	23
  	59	T	OG1	229	364	293	23
  	59	T	CG2	223	356	271	22
  	60	F	N	190	344	278	24
  	60	F	CA	182	334	271	25
  	60	F	C	173	341	260	23
  	60	F	O	172	353	260	23
  	60	F	CB	174	325	280	28
  	60	F	CG	165	333	291	32
  	60	F	CD1	152	337	287	31
  	60	F	CD2	170	335	303	31
  	60	F	CE1	144	344	297	28
  	60	F	CE2	162	342	313	34
  	60	F	CZ	149	346	310	35
  	61	D	N	168	332	251	26
  	61	D	CA	159	337	240	29
  	61	D	C	145	336	245	27
  	61	D	O	141	326	251	29
  	61	D	CB	162	328	228	34
  	61	D	CG	154	332	216	41
  	61	D	OD1	155	344	211	44
  	61	D	OD2	146	324	210	45
  	62	R	N	137	346	242	26
  	62	R	CA	123	345	246	25
  	62	R	C	113	346	235	25
  	62	R	O	115	352	224	23
  	62	R	CB	119	355	258	23
  	62	R	CG	125	368	257	26
  	62	R	CD	139	369	260	21
  	62	R	NE	142	381	268	25
  	62	R	CZ	141	393	263	23
  	62	R	NH1	139	395	250	31
  	62	R	NH2	141	404	271	29
  	63	L	N	102	338	237	27
  	63	L	CA	91	338	227	26
  	63	L	C	78	341	234	23
  	63	L	O	76	337	246	25
  	63	L	CB	90	324	221	28
  	63	L	CG	103	319	214	30
  	63	L	CD1	101	304	211	33
  	63	L	CD2	105	327	201	31
  	64	Q	N	69	348	228	24
  	64	Q	CA	56	351	233	20
  	64	Q	C	45	348	223	21
  	64	Q	O	45	352	212	18
  	64	Q	CB	55	366	237	19
  	64	Q	CG	61	369	250	22
  	64	Q	CD	58	383	253	23
  	64	Q	OE1	60	393	245	25
  	64	Q	NE2	53	386	266	24
  	65	V	N	34	341	228	22
  	65	V	CA	23	338	220	23
  	65	V	C	11	345	228	22
  	65	V	O	7	341	239	23
  	65	V	CB	21	322	220	23
  	65	V	CG1	8	319	214	24
  	65	V	CG2	33	316	212	23
  	66	L	N	7	356	222	19
  	66	L	CA	−3	364	227	20
  	66	L	C	−17	361	223	20
  	66	L	O	−20	362	211	21
  	66	L	CB	0	379	225	18
  	66	L	CG	11	385	234	17
  	66	L	CD1	20	375	240	18
  	66	L	CD2	18	396	228	10
  	67	D	N	−25	357	232	19
  	67	D	CA	−39	353	228	20
  	67	D	C	−50	364	232	17
  	67	D	O	−47	375	236	15
  	67	D	CB	−43	339	234	20
  	67	D	CG	−44	339	249	20
  	67	D	OD1	−41	349	256	18
  	67	D	OD2	−47	328	255	28
  	68	D	N	−63	359	230	19
  	68	D	CA	−74	368	233	20
  	68	D	C	−76	372	247	17
  	68	D	O	−79	384	250	17
  	68	D	CB	−87	362	228	23
  	68	D	CG	−88	364	213	22
  	68	D	OD1	−91	375	208	27
  	68	D	OD2	−86	354	205	21
  	69	H	N	−73	363	257	17
  	69	H	CA	−74	366	271	19
  	69	H	C	−63	377	274	20
  	69	H	O	−66	387	282	20
  	69	H	CB	−71	354	280	20
  	69	H	CG	−83	344	280	21
  	69	H	ND1	−81	331	279	20
  	69	H	CD2	−96	347	282	19
  	69	H	CE1	−93	325	280	21
  	69	H	NE2	−102	334	282	22
  	70	Y	N	−52	377	268	19
  	70	Y	CA	−41	387	270	16
  	70	Y	C	−46	400	265	17
  	70	Y	O	−45	410	273	19
  	70	Y	CB	−28	382	263	18
  	70	Y	CG	−17	392	263	19
  	70	Y	CD1	−16	403	254	20
  	70	Y	CD2	−7	392	273	18
  	70	Y	CE1	−5	412	255	19
  	70	Y	CE2	3	401	274	17
  	70	Y	CZ	3	411	265	17
  	70	Y	OH	13	421	266	19
  	71	R	N	−51	401	253	18
  	71	R	CA	−57	414	248	19
  	71	R	C	−69	419	255	16
  	71	R	O	−71	431	256	16
  	71	R	CB	−59	414	232	22
  	71	R	CG	−47	413	224	21
  	71	R	CD	−50	412	209	18
  	71	R	NE	−58	400	206	17
  	71	R	CZ	−52	388	204	18
  	71	R	NH1	−39	386	204	20
  	71	R	NH2	−60	377	202	19
  	72	D	N	−78	410	260	18
  	72	D	CA	−90	414	267	18
  	72	D	C	−86	421	280	20
  	72	D	O	−92	431	284	18
  	72	D	CB	−98	401	271	19
  	72	D	CG	−106	396	259	21
  	72	D	OD1	−108	403	249	23
  	72	D	OD2	−111	384	260	24
  	73	V	N	−77	415	288	18
  	73	V	CA	−73	420	301	17
  	73	V	C	−66	434	298	17
  	73	V	O	−69	444	305	14
  	73	V	CB	−63	411	308	17
  	73	V	CG1	−57	417	320	15
  	73	V	CG2	−70	398	313	15
  	74	L	N	−57	435	288	14
  	74	L	CA	−50	447	285	14
  	74	L	C	−60	458	282	15
  	74	L	O	−58	470	286	15
  	74	L	CB	−40	446	273	16
  	74	L	CG	−33	458	268	16
  	74	L	CD1	−25	465	279	13
  	74	L	CD2	−23	454	257	17
  	75	K	N	−71	455	274	17
  	75	K	CA	−81	465	271	18
  	75	K	C	−88	471	283	13
  	75	K	O	−90	482	284	17
  	75	K	CB	−91	460	261	19
  	75	K	CG	−99	472	255	20
  	75	K	CD	−110	467	245	22
  	75	K	CE	−116	479	238	27
  	75	K	NZ	−126	475	229	30
  	76	E	N	−90	462	293	16
  	76	E	CA	−96	466	305	20
  	76	E	C	−87	475	313	17
  	76	E	O	−91	485	319	19
  	76	E	CB	−100	454	314	22
  	76	E	CG	−110	445	307	30
  	76	E	CD	−112	432	314	32
  	76	E	OE1	−108	431	326	35
  	76	E	OE2	−116	422	307	35
  	77	M	N	−74	472	313	16
  	77	M	CA	−64	480	321	16
  	77	M	C	−63	494	315	16
  	77	M	O	−63	503	323	15
  	77	M	CB	−51	473	321	17
  	77	M	CG	−50	461	330	18
  	77	M	SD	−34	449	327	20
  	77	M	CE	−19	461	335	20
  	78	K	N	−62	495	302	17
  	78	K	CA	−61	508	296	16
  	78	K	C	−74	516	298	18
  	78	K	O	−72	529	300	17
  	78	K	CB	−59	506	281	17
  	78	K	CG	−46	500	277	16
  	78	K	CD	−43	503	262	23
  	78	K	CE	−33	494	256	30
  	78	K	NZ	−32	497	242	33
  	79	A	N	−86	510	299	20
  	79	A	CA	−98	518	302	19
  	79	A	C	−97	525	316	17
  	79	A	O	−101	537	317	16
  	79	A	CB	−110	509	301	14
  	80	K	N	−91	518	325	18
  	80	K	CA	−88	523	339	18
  	80	K	C	−77	534	338	18
  	80	K	O	−78	545	344	18
  	80	K	CB	−85	512	348	19
  	80	K	CG	−97	504	352	23
  	80	K	CD	−92	492	360	30
  	80	K	CE	−104	484	365	35
  	80	K	NZ	−115	493	371	41
  	81	A	N	−66	531	331	18
  	81	A	CA	−55	540	330	19
  	81	A	C	−59	554	324	21
  	81	A	O	−54	564	326	18
  	81	A	CB	−43	534	321	18
  	82	S	N	−70	553	316	22
  	82	S	CA	−75	565	309	22
  	82	S	C	−81	575	319	21
  	82	S	O	−83	587	316	21
  	82	S	CB	−85	562	298	24
  	82	S	OG	−79	555	288	35
  	83	T	N	−85	571	331	22
  	83	T	CA	−90	580	341	20
  	83	T	C	−79	587	349	19
  	83	T	O	−82	597	356	21
  	83	T	CB	−100	573	351	23
  	83	T	OG1	−92	563	359	22
  	83	T	CG2	−110	565	343	22
  	84	V	N	−67	583	348	18
  	84	V	CA	−56	589	355	17
  	84	V	C	−51	602	348	17
  	84	V	O	−51	603	336	21
  	84	V	CB	−43	579	355	16
  	84	V	CG1	−31	586	361	12
  	84	V	CG2	−47	566	362	13
  	85	K	N	−48	612	357	17
  	85	K	CA	−43	625	352	19
  	85	K	C	−30	626	360	22
  	85	K	O	−30	626	372	20
  	85	K	CB	−52	637	355	21
  	85	K	CG	−47	650	350	21
  	85	K	CD	−57	661	350	26
  	85	K	CE	−50	674	344	31
  	85	K	NZ	−60	685	343	39
  	86	A	N	−19	627	352	21
  	86	A	CA	−6	629	359	19
  	86	A	C	0	642	356	22
  	86	A	O	−1	647	345	24
  	86	A	CB	2	617	355	21
  	87	K	N	8	647	365	21
  	87	K	CA	14	660	364	24
  	87	K	C	29	658	361	22
  	87	K	O	35	648	365	21
  	87	K	CB	13	668	376	30
  	87	K	CG	0	668	383	42
  	87	K	CD	−12	675	375	48
  	87	K	CE	−12	690	376	53
  	87	K	NZ	−2	697	367	56
  	88	L	N	36	668	355	20
  	88	L	CA	50	668	352	23
  	88	L	C	56	674	365	24
  	88	L	O	51	684	370	26
  	88	L	CB	52	677	340	24
  	88	L	CG	64	675	330	24
  	88	L	CD1	66	661	325	20
  	88	L	CD2	60	684	318	26
  	89	L	N	67	668	370	22
  	89	L	CA	74	674	381	23
  	89	L	C	84	685	376	23
  	89	L	O	90	684	366	27
  	89	L	CB	82	663	389	23
  	89	L	CG	78	657	402	23
  	89	L	CD1	63	653	401	18
  	89	L	CD2	87	646	405	20
  	90	S	N	86	696	384	23
  	90	S	CA	95	706	380	23
  	90	S	C	110	701	383	23
  	90	S	O	111	690	388	21
  	90	S	CB	93	719	389	23
  	90	S	OG	95	716	403	26
  	91	V	N	120	708	379	25
  	91	V	CA	134	704	381	26
  	91	V	C	137	703	396	26
  	91	V	O	142	693	401	25
  	91	V	CB	144	712	374	23
  	91	V	CG1	158	707	376	23
  	91	V	CG2	141	713	359	28
  	92	E	N	133	713	403	28
  	92	E	CA	135	714	418	31
  	92	E	C	128	702	425	28
  	92	E	O	134	696	434	27
  	92	E	CB	131	727	424	34
  	92	E	CG	118	734	418	47
  	92	E	CD	121	744	407	52
  	92	E	OE1	127	741	396	52
  	92	E	OE2	116	756	409	53
  	93	E	N	116	699	421	27
  	93	E	CA	109	687	427	23
  	93	E	C	116	674	425	21
  	93	E	O	117	666	434	21
  	93	E	CB	94	687	423	25
  	93	E	CG	86	699	427	32
  	93	E	CD	72	698	423	37
  	93	E	OE1	69	695	411	39
  	93	E	OE2	63	700	431	40
  	94	A	N	120	671	412	21
  	94	A	CA	127	659	409	19
  	94	A	C	140	658	416	17
  	94	A	O	145	648	420	20
  	94	A	CB	128	657	394	20
  	95	C	N	147	670	417	18
  	95	C	CA	160	670	424	20
  	95	C	C	159	666	439	20
  	95	C	O	168	659	444	21
  	95	C	CB	166	684	423	15
  	95	C	SG	172	689	406	25
  	96	K	N	149	671	445	23
  	96	K	CA	146	668	460	24
  	96	K	C	143	654	462	25
  	96	K	O	143	650	474	27
  	96	K	CB	135	677	465	26
  	96	K	CG	137	692	465	34
  	96	K	CD	126	700	471	45
  	96	K	CE	114	700	462	49
  	96	K	NZ	106	713	464	46
  	97	L	N	140	646	452	22
  	97	L	CA	137	632	453	19
  	97	L	C	150	623	452	16
  	97	L	O	149	611	453	17
  	97	L	CB	127	628	443	20
  	97	L	CG	112	632	445	20
  	97	L	CD1	105	629	432	17
  	97	L	CD2	106	624	456	16
  	98	T	N	161	629	449	22
  	98	T	CA	174	622	447	21
  	98	T	C	181	619	460	19
  	98	T	O	183	628	468	20
  	98	T	CB	183	632	437	23
  	98	T	OG1	176	634	425	20
  	98	T	CG2	197	626	435	18
  	99	P	N	185	606	462	19
  	99	P	CA	192	602	474	19
  	99	P	C	205	610	475	25
  	99	P	O	212	612	466	25
  	99	P	CB	195	587	472	17
  	99	P	CG	183	583	464	18
  	99	P	CD	182	594	454	17
  	100	P	N	208	614	488	27
  	100	P	CA	221	622	490	29
  	100	P	C	233	615	485	28
  	100	P	O	243	621	481	32
  	100	P	CB	221	624	505	28
  	100	P	CG	207	625	508	28
  	100	P	CD	201	613	500	28
  	101	H	N	233	601	485	30
  	101	H	CA	244	593	480	31
  	101	H	C	242	586	467	30
  	101	H	O	248	575	465	30
  	101	H	CB	249	584	492	38
  	101	H	CG	256	591	503	46
  	101	H	ND1	251	593	516	46
  	101	H	CD2	268	598	503	49
  	101	H	CE1	259	600	523	50
  	101	H	NE2	270	603	516	51
  	102	S	N	234	591	459	28
  	102	S	CA	231	585	446	25
  	102	S	C	244	586	437	25
  	102	S	O	251	596	439	25
  	102	S	CB	219	593	439	23
  	102	S	OG	215	587	427	22
  	103	A	N	247	576	429	23
  	103	A	CA	259	576	421	21
  	103	A	C	260	590	413	24
  	103	A	O	250	594	406	22
  	103	A	CB	258	565	411	19
  	104	K	N	272	596	414	23
  	104	K	CA	274	609	407	24
  	104	K	C	274	608	392	21
  	104	K	O	276	597	386	20
  	104	K	CB	288	615	411	25
  	104	K	CG	300	606	407	30
  	104	K	CD	313	614	408	37
  	104	K	CE	325	605	404	39
  	104	K	NZ	338	612	405	43
  	105	S	N	272	619	385	22
  	105	S	CA	271	620	371	25
  	105	S	C	285	619	364	28
  	105	S	O	295	623	370	28
  	105	S	CB	264	633	367	24
  	105	S	OG	264	635	353	23
  	106	K	N	286	614	352	27
  	106	K	CA	298	613	345	27
  	106	K	C	302	627	340	27
  	106	K	O	313	629	335	30
  	106	K	CB	297	603	333	29
  	106	K	CG	294	589	336	40
  	106	K	CD	294	580	323	44
  	106	K	CE	290	566	326	48
  	106	K	NZ	293	557	315	50
  	107	F	N	292	636	341	28
  	107	F	CA	294	650	336	24
  	107	F	C	298	661	346	26
  	107	F	O	294	672	344	27
  	107	F	CB	282	653	327	25
  	107	F	CG	278	643	317	23
  	107	F	CD1	286	643	305	24
  	107	F	CD2	269	633	319	21
  	107	F	CE1	283	632	296	23
  	107	F	CE2	267	623	310	19
  	107	F	CZ	274	623	299	24
  	108	G	N	305	657	356	28
  	108	G	CA	310	667	366	27
  	108	G	C	301	673	377	26
  	108	G	O	303	685	380	24
  	109	Y	N	293	665	383	28
  	109	Y	CA	284	669	394	23
  	109	Y	C	278	657	400	21
  	109	Y	O	278	646	393	22
  	109	Y	CB	273	679	389	26
  	109	Y	CG	262	673	380	27
  	109	Y	CD1	251	666	386	28
  	109	Y	CD2	263	674	366	25
  	109	Y	CE1	241	661	378	27
  	109	Y	CE2	254	668	358	25
  	109	Y	CZ	243	662	364	27
  	109	Y	OH	233	656	356	25
  	110	G	N	274	658	412	22
  	110	G	CA	268	646	419	23
  	110	G	C	255	649	426	22
  	110	G	O	250	660	424	23
  	111	A	N	250	639	433	22
  	111	A	CA	237	640	441	22
  	111	A	C	236	652	450	28
  	111	A	O	226	658	451	29
  	111	A	CB	235	627	448	19
  	112	K	N	247	656	456	34
  	112	K	CA	247	667	465	35
  	112	K	C	245	680	457	34
  	112	K	O	239	690	462	32
  	112	K	CB	259	668	474	41
  	112	K	CG	261	656	484	49
  	112	K	CD	248	655	493	52
  	112	K	CE	249	643	502	57
  	112	K	NZ	262	642	511	59
  	113	D	N	251	680	445	32
  	113	D	CA	250	692	436	29
  	113	D	C	236	692	431	26
  	113	D	O	230	703	429	26
  	113	D	CB	260	690	425	31
  	113	D	CG	274	690	429	33
  	113	D	OD1	278	699	437	36
  	113	D	OD2	282	681	425	31
  	114	V	N	230	681	428	26
  	114	V	CA	216	679	423	24
  	114	V	C	206	684	434	24
  	114	V	O	199	694	431	22
  	114	V	CB	213	664	419	22
  	114	V	CG1	198	663	417	19
  	114	V	CG2	221	660	407	18
  	115	R	N	207	678	446	22
  	115	R	CA	198	682	457	25
  	115	R	C	200	697	461	27
  	115	R	O	190	704	465	27
  	115	R	CB	200	674	469	25
  	115	R	CG	198	659	467	22
  	115	R	CD	200	651	480	25
  	115	R	NE	193	658	491	25
  	115	R	CZ	179	657	493	25
  	115	R	NH1	172	649	485	29
  	115	R	NH2	173	665	502	26
  	116	N	N	212	703	459	29
  	116	N	CA	215	717	462	31
  	116	N	C	211	726	450	31
  	116	N	O	212	739	452	28
  	116	N	CB	230	718	464	36
  	116	N	CG	234	716	479	43
  	116	N	OD1	229	724	487	47
  	116	N	ND2	243	707	482	44
  	117	L	N	207	721	439	30
  	117	L	CA	202	728	427	29
  	117	L	C	213	737	421	29
  	117	L	O	211	748	416	30
  	117	L	CB	190	737	431	26
  	117	L	CG	178	730	438	22
  	117	L	CD1	167	740	441	24
  	117	L	CD2	173	718	430	20
  	118	S	N	226	732	421	29
  	118	S	CA	237	740	416	31
  	118	S	C	235	742	401	32
  	118	S	O	230	733	394	32
  	118	S	CB	250	733	418	33
  	118	S	OG	252	722	409	36
  	119	S	N	239	754	396	33
  	119	S	CA	238	757	382	33
  	119	S	C	243	747	372	30
  	119	S	O	238	744	362	29
  	119	S	CB	243	771	379	36
  	119	S	OG	257	773	384	40
  	120	K	N	255	741	375	31
  	120	K	CA	261	731	367	31
  	120	K	C	252	719	365	31
  	120	K	O	249	715	354	27
  	120	K	CB	275	727	373	33
  	120	K	CG	282	717	364	37
  	120	K	CD	296	715	369	41
  	120	K	CE	304	706	360	46
  	120	K	NZ	318	704	365	49
  	121	A	N	246	714	376	28
  	121	A	CA	237	702	376	25
  	121	A	C	224	706	369	26
  	121	A	O	219	698	360	27
  	121	A	CB	234	697	390	21
  	122	V	N	218	717	373	25
  	122	V	CA	205	721	367	27
  	122	V	C	206	724	352	27
  	122	V	O	197	721	344	27
  	122	V	CB	199	734	375	27
  	122	V	CG1	189	741	367	28
  	122	V	CG2	193	729	388	26
  	123	N	N	217	730	348	28
  	123	N	CA	219	733	334	28
  	123	N	C	221	720	326	25
  	123	N	O	214	719	316	25
  	123	N	CB	232	742	332	30
  	123	N	CG	230	756	338	38
  	123	N	OD1	219	761	339	40
  	123	N	ND2	241	763	341	42
  	124	H	N	228	711	331	25
  	124	H	CA	229	698	325	25
  	124	H	C	216	690	324	27
  	124	H	O	214	682	314	24
  	124	H	CB	240	690	331	21
  	124	H	CG	242	676	325	24
  	124	H	ND1	239	664	331	23
  	124	H	CD2	246	672	313	23
  	124	H	CE1	241	654	323	23
  	124	H	NE2	246	659	312	26
  	125	I	N	209	690	335	26
  	125	I	CA	196	683	335	22
  	125	I	C	187	689	324	21
  	125	I	O	181	681	317	20
  	125	I	CB	189	685	350	24
  	125	I	CG1	196	675	360	20
  	125	I	CG2	174	682	349	20
  	125	I	CD1	195	680	374	23
  	126	H	N	187	702	323	22
  	126	H	CA	179	709	313	26
  	126	H	C	184	704	298	29
  	126	H	O	175	703	289	28
  	126	H	CB	180	724	314	28
  	126	H	CG	170	730	324	36
  	126	H	ND1	173	741	331	39
  	126	H	CD2	158	726	327	39
  	126	H	CE1	163	744	339	40
  	126	H	NE2	153	734	337	40
  	127	S	N	197	702	297	27
  	127	S	CA	201	697	284	25
  	127	S	C	197	683	281	23
  	127	S	O	194	680	269	25
  	127	S	CB	217	700	282	27
  	127	S	OG	225	692	290	28
  	128	V	N	197	675	291	20
  	128	V	CA	192	661	289	18
  	128	V	C	178	660	286	20
  	128	V	O	174	652	277	19
  	128	V	CB	194	652	302	16
  	128	V	CG1	191	638	300	9
  	128	V	CG2	209	654	307	19
  	129	W	N	169	668	293	21
  	129	W	CA	155	669	290	21
  	129	W	C	152	673	276	21
  	129	W	O	145	667	268	19
  	129	W	CB	149	679	300	17
  	129	W	CG	133	679	299	22
  	129	W	CD1	126	689	294	20
  	129	W	CD2	124	669	304	21
  	129	W	NE1	112	686	295	19
  	129	W	CE2	111	674	301	18
  	129	W	CE3	126	657	310	17
  	129	W	CZ2	100	667	305	20
  	129	W	CZ3	114	649	314	17
  	129	W	CH2	102	654	311	17
  	130	K	N	159	684	272	23
  	130	K	CA	158	690	258	24
  	130	K	C	161	679	248	24
  	130	K	O	154	677	238	23
  	130	K	CB	167	702	256	27
  	130	K	CG	166	709	243	34
  	130	K	CD	175	721	242	40
  	130	K	CE	170	733	251	49
  	130	K	NZ	180	745	252	52
  	131	D	N	172	672	251	23
  	131	D	CA	177	661	242	22
  	131	D	C	166	650	241	22
  	131	D	O	165	644	231	20
  	131	D	CB	190	656	246	23
  	131	D	CG	196	645	237	21
  	131	D	OD1	199	648	225	25
  	131	D	OD2	196	633	240	21
  	132	L	N	159	647	252	20
  	132	L	CA	149	637	252	19
  	132	L	C	137	641	243	19
  	132	L	O	131	632	237	21
  	132	L	CB	144	634	266	18
  	132	L	CG	152	625	276	19
  	132	L	CD1	144	625	289	16
  	132	L	CD2	154	612	270	18
  	133	L	N	134	653	243	20
  	133	L	CA	123	658	234	20
  	133	L	C	126	658	220	25
  	133	L	O	118	656	211	26
  	133	L	CB	118	672	239	16
  	133	L	CG	113	674	253	17
  	133	L	CD1	108	688	254	18
  	133	L	CD2	102	664	257	13
  	134	E	N	139	661	217	25
  	134	E	CA	143	662	203	25
  	134	E	C	149	650	196	25
  	134	E	O	148	649	184	28
  	134	E	CB	153	674	201	29
  	134	E	CG	146	687	205	39
  	134	E	CD	154	699	205	44
  	134	E	OE1	167	698	208	48
  	134	E	OE2	149	710	203	47
  	135	D	N	152	639	204	26
  	135	D	CA	157	627	199	22
  	135	D	C	149	615	205	23
  	135	D	O	149	614	217	23
  	135	D	CB	172	626	203	24
  	135	D	CG	180	614	197	23
  	135	D	OD1	173	603	194	21
  	135	D	OD2	192	615	195	26
  	136	T	N	143	607	197	21
  	136	T	CA	134	596	201	20
  	136	T	C	141	583	197	17
  	136	T	O	135	572	198	17
  	136	T	CB	120	598	196	22
  	136	T	OG1	112	606	205	26
  	136	T	CG2	112	585	193	26
  	137	V	N	153	583	192	19
  	137	V	CA	159	571	187	19
  	137	V	C	172	566	193	17
  	137	V	O	173	554	195	20
  	137	V	CB	160	571	171	20
  	137	V	CG1	147	574	164	22
  	137	V	CG2	170	581	167	21
  	138	T	N	181	575	196	18
  	138	T	CA	194	571	201	19
  	138	T	C	195	563	214	20
  	138	T	O	191	569	225	21
  	138	T	CB	204	583	202	18
  	138	T	OG1	201	592	191	17
  	138	T	CG2	219	578	201	17
  	139	P	N	200	551	215	22
  	139	P	CA	201	543	227	22
  	139	P	C	209	551	238	21
  	139	P	O	219	557	234	22
  	139	P	CB	208	530	223	22
  	139	P	CG	203	528	209	23
  	139	P	CD	204	543	203	21
  	140	I	N	204	552	250	21
  	140	I	CA	211	559	261	20
  	140	I	C	221	549	268	17
  	140	I	O	218	537	269	19
  	140	I	CB	200	565	270	19
  	140	I	CG1	193	577	263	18
  	140	I	CG2	206	569	284	18
  	140	I	CD1	181	582	270	21
  	141	D	N	232	555	272	19
  	141	D	CA	242	547	279	19
  	141	D	C	237	542	293	20
  	141	D	O	230	549	300	21
  	141	D	CB	255	555	281	22
  	141	D	CG	267	547	286	27
  	141	D	OD1	268	535	282	23
  	141	D	OD2	275	552	294	36
  	142	T	N	242	531	296	19
  	142	T	CA	239	524	309	22
  	142	T	C	251	518	315	25
  	142	T	O	261	514	308	25
  	142	T	CB	228	513	305	23
  	142	T	OG1	215	518	309	30
  	142	T	CG2	232	500	311	22
  	143	T	N	251	518	329	24
  	143	T	CA	263	511	336	22
  	143	T	C	258	498	342	20
  	143	T	O	247	497	347	22
  	143	T	CB	267	520	348	20
  	143	T	OG1	272	533	343	19
  	143	T	CG2	278	513	356	20
  	144	I	N	266	488	341	15
  	144	I	CA	263	475	346	18
  	144	I	C	272	472	358	23
  	144	I	O	284	473	357	21
  	144	I	CB	263	463	335	18
  	144	I	CG1	257	451	341	16
  	144	I	CG2	277	461	330	21
  	144	I	CD1	254	440	331	15
  	145	M	N	266	468	369	22
  	145	M	CA	274	465	381	24
  	145	M	C	269	452	388	22
  	145	M	O	257	448	385	20
  	145	M	CB	271	476	392	26
  	145	M	CG	276	490	389	33
  	145	M	SD	297	491	389	45
  	145	M	CE	299	510	397	45
  	146	A	N	278	446	395	21
  	146	A	CA	274	434	402	22
  	146	A	C	271	439	416	25
  	146	A	O	278	448	422	24
  	146	A	CB	286	424	403	22
  	147	K	N	259	435	422	27
  	147	K	CA	255	440	435	27
  	147	K	C	262	431	446	21
  	147	K	O	263	419	444	21
  	147	K	CB	240	439	437	30
  	147	K	CG	232	448	428	34
  	147	K	CD	217	445	431	43
  	147	K	CE	208	452	420	45
  	147	K	NZ	193	448	422	44
  	148	N	N	266	438	457	25
  	148	N	CA	272	431	468	26
  	148	N	C	260	429	478	23
  	148	N	O	257	439	485	26
  	148	N	CB	282	439	475	29
  	148	N	CG	293	443	466	30
  	148	N	OD1	296	455	465	33
  	148	N	ND2	300	434	459	28
  	149	E	N	255	417	480	26
  	149	E	CA	244	415	489	28
  	149	E	C	247	403	498	26
  	149	E	O	254	394	494	26
  	149	E	CB	231	413	482	28
  	149	E	CG	226	424	474	30
  	149	E	CD	213	422	467	34
  	149	E	OE1	212	412	459	32
  	149	E	OE2	204	430	468	39
  	150	V	N	243	404	511	24
  	150	V	CA	246	394	521	21
  	150	V	C	236	383	522	20
  	150	V	O	224	386	522	23
  	150	V	CB	249	400	535	20
  	150	V	CG1	251	390	546	21
  	150	V	CG2	260	411	535	16
  	151	F	N	240	370	523	18
  	151	F	CA	231	359	524	20
  	151	F	C	237	349	533	24
  	151	F	O	249	350	537	24
  	151	F	CB	228	352	510	24
  	151	F	CG	221	361	500	23
  	151	F	CD1	208	363	500	24
  	151	F	CD2	229	368	491	25
  	151	F	CE1	202	371	490	25
  	151	F	CE2	224	376	481	25
  	151	F	CZ	210	378	481	23
  	152	C	N	229	339	537	25
  	152	C	CA	233	327	544	28
  	152	C	C	235	316	534	31
  	152	C	O	226	315	525	33
  	152	C	CB	223	324	555	26
  	152	C	SG	227	308	564	28
  	153	V	N	245	308	535	33
  	153	V	CA	248	297	526	39
  	153	V	C	236	287	525	43
  	153	V	O	229	284	535	45
  	153	V	CB	261	290	529	40
  	153	V	CG1	263	279	519	45
  	153	V	CG2	272	300	529	39
  	154	Q	N	234	282	513	49
  	154	Q	CA	224	272	509	51
  	154	Q	C	210	277	511	53
  	154	Q	O	205	284	501	57
  	154	Q	CB	225	259	518	54
  	154	Q	CG	239	252	516	60
  	154	Q	CD	241	241	526	63
  	154	Q	OE1	241	243	538	63
  	154	Q	NE2	241	228	521	66
  	160	R	N	262	288	470	41
  	160	R	CA	261	302	472	40
  	160	R	C	255	309	459	40
  	160	R	O	258	304	448	41
  	160	R	CB	274	308	476	39
  	160	R	CG	281	300	486	42
  	160	R	CD	291	308	495	48
  	160	R	NE	298	318	487	49
  	160	R	CZ	309	325	491	51
  	160	R	NH1	314	323	503	52
  	160	R	NH2	314	334	483	55
  	161	K	N	247	319	460	37
  	161	K	CA	241	327	449	37
  	161	K	C	251	336	442	34
  	161	K	O	259	343	448	35
  	161	K	CB	230	336	454	36
  	161	K	CG	217	329	460	39
  	161	K	CD	208	340	465	41
  	161	K	CE	194	334	468	44
  	161	K	NZ	193	324	479	47
  	162	P	N	249	337	428	33
  	162	P	CA	258	346	421	29
  	162	P	C	253	360	423	28
  	162	P	O	241	362	426	27
  	162	P	CB	256	342	406	29
  	162	P	CG	250	328	407	29
  	162	P	CD	241	329	419	31
  	163	A	N	261	370	422	23
  	163	A	CA	257	384	424	21
  	163	A	C	245	387	415	25
  	163	A	O	244	381	404	24
  	163	A	CB	269	393	421	18
  	164	R	N	236	397	419	24
  	164	R	CA	226	401	410	26
  	164	R	C	231	413	403	27
  	164	R	O	240	420	408	27
  	164	R	CB	213	405	418	30
  	164	R	CG	205	393	423	38
  	164	R	CD	191	397	426	44
  	164	R	NE	191	408	436	52
  	164	R	CZ	184	420	434	58
  	164	R	NH1	176	422	424	65
  	164	R	NH2	184	429	444	59
  	165	L	N	226	416	391	26
  	165	L	CA	231	427	383	27
  	165	L	C	222	439	383	25
  	165	L	O	210	438	383	29
  	165	L	CB	234	422	369	30
  	165	L	CG	247	415	365	30
  	165	L	CD1	254	408	376	25
  	165	L	CD2	244	405	353	29
  	166	I	N	228	451	384	20
  	166	I	CA	221	464	384	22
  	166	I	C	225	471	371	23
  	166	I	O	237	472	368	21
  	166	I	CB	223	472	397	23
  	166	I	CG1	216	486	396	25
  	166	I	CG2	238	475	398	25
  	166	I	CD1	201	485	401	25
  	167	V	N	215	476	364	20
  	167	V	CA	217	484	352	17
  	167	V	C	211	497	354	16
  	167	V	O	199	498	356	17
  	167	V	CB	211	476	340	14
  	167	V	CG1	211	485	327	15
  	167	V	CG2	218	463	338	15
  	168	F	N	218	508	353	12
  	168	F	CA	213	521	355	16
  	168	F	C	218	533	346	19
  	168	F	O	230	532	342	21
  	168	F	CB	214	526	370	15
  	168	F	CG	229	526	375	16
  	168	F	CD1	236	514	378	15
  	168	F	CD2	236	538	376	16
  	168	F	CE1	249	514	382	14
  	168	F	CE2	249	538	380	15
  	168	F	CZ	256	526	383	9
  	169	P	N	210	543	343	19
  	169	P	CA	214	554	334	19
  	169	P	C	221	564	343	22
  	169	P	O	221	564	355	25
  	169	P	CB	201	559	329	16
  	169	P	CG	192	556	340	17
  	169	P	CD	195	542	344	18
  	170	D	N	227	574	337	19
  	170	D	CA	234	585	344	21
  	170	D	C	225	593	352	24
  	170	D	O	213	594	350	27
  	170	D	CB	241	594	334	21
  	170	D	CG	250	604	340	19
  	170	D	OD1	261	599	345	22
  	170	D	OD2	247	616	341	17
  	171	L	N	230	600	362	22
  	171	L	CA	223	609	371	23
  	171	L	C	214	618	364	23
  	171	L	O	202	619	368	21
  	171	L	CB	233	616	381	19
  	171	L	CG	228	626	391	23
  	171	L	CD1	217	620	399	23
  	171	L	CD2	240	631	399	21
  	172	G	N	219	626	354	23
  	172	G	CA	210	635	347	23
  	172	G	C	198	629	341	20
  	172	G	O	187	636	340	20
  	173	V	N	199	617	336	19
  	173	V	CA	188	609	330	19
  	173	V	C	178	605	341	20
  	173	V	O	166	605	339	16
  	173	V	CB	194	597	323	17
  	173	V	CG1	182	587	318	12
  	173	V	CG2	202	601	310	14
  	174	R	N	184	601	352	18
  	174	R	CA	176	597	364	18
  	174	R	C	167	608	369	18
  	174	R	O	155	605	372	19
  	174	R	CB	184	592	375	18
  	174	R	CG	190	578	373	21
  	174	R	CD	194	572	386	23
  	174	R	NE	208	569	386	33
  	174	R	CZ	217	577	392	29
  	174	R	NH1	213	588	399	39
  	174	R	NH2	230	575	391	36
  	175	V	N	172	620	369	16
  	175	V	CA	164	632	374	17
  	175	V	C	153	634	363	21
  	175	V	O	141	638	367	18
  	175	V	CB	172	644	375	15
  	175	V	CG1	164	656	379	15
  	175	V	CG2	182	642	387	16
  	176	C	N	156	632	351	20
  	176	C	CA	146	634	340	20
  	176	C	C	135	623	340	17
  	176	C	O	123	627	337	16
  	176	C	CB	153	634	326	16
  	176	C	SG	162	649	322	18
  	177	E	N	138	611	344	17
  	177	E	CA	128	600	345	18
  	177	E	C	118	605	356	19
  	177	E	O	106	603	354	16
  	177	E	CB	134	587	350	14
  	177	E	CG	142	580	340	20
  	177	E	CD	146	566	345	22
  	177	E	OE1	138	557	345	20
  	177	E	OE2	157	565	350	28
  	178	K	N	123	611	367	20
  	178	K	CA	114	616	378	20
  	178	K	C	104	626	373	21
  	178	K	O	92	625	375	22
  	178	K	CB	123	622	389	18
  	178	K	CG	131	612	397	20
  	178	K	CD	140	619	407	20
  	178	K	CE	147	610	417	16
  	178	K	NZ	155	600	410	21
  	179	M	N	109	637	367	21
  	179	M	CA	101	647	361	25
  	179	M	C	90	642	352	24
  	179	M	O	78	646	353	23
  	179	M	CB	109	657	353	27
  	179	M	CG	118	665	362	33
  	179	M	SD	131	677	351	38
  	179	M	CE	147	664	351	35
  	180	A	N	93	633	343	21
  	180	A	CA	84	627	333	22
  	180	A	C	74	616	339	23
  	180	A	O	63	616	335	25
  	180	A	CB	91	621	321	18
  	181	L	N	79	607	348	21
  	181	L	CA	71	596	352	18
  	181	L	C	68	594	367	17
  	181	L	O	61	585	371	20
  	181	L	CB	77	583	346	18
  	181	L	CG	74	581	331	20
  	181	L	CD1	86	574	325	14
  	181	L	CD2	61	573	329	16
  	182	Y	N	74	602	376	19
  	182	Y	CA	71	600	390	20
  	182	Y	C	57	600	394	22
  	182	Y	O	52	590	401	20
  	182	Y	CB	79	611	399	22
  	182	Y	CG	78	608	414	21
  	182	Y	CD1	86	598	419	20
  	182	Y	CD2	70	615	422	20
  	182	Y	CE1	85	594	433	22
  	182	Y	CE2	69	612	436	23
  	182	Y	CZ	76	602	441	23
  	182	Y	OH	76	599	454	25
  	183	D	N	49	609	390	23
  	183	D	CA	35	610	393	23
  	183	D	C	27	598	387	22
  	183	D	O	19	592	394	16
  	183	D	CB	29	623	388	26
  	183	D	CG	16	626	396	25
  	183	D	OD1	14	621	407	27
  	183	D	OD2	8	635	390	27
  	184	V	N	31	594	375	22
  	184	V	CA	25	582	369	20
  	184	V	C	28	569	376	19
  	184	V	O	19	562	379	16
  	184	V	CB	29	581	354	16
  	184	V	CG1	26	567	349	15
  	184	V	CG2	21	591	346	19
  	185	V	N	41	566	379	16
  	185	V	CA	44	554	386	15
  	185	V	C	39	553	400	16
  	185	V	O	37	543	406	19
  	185	V	CB	60	551	386	15
  	185	V	CG1	66	551	371	12
  	185	V	CG2	67	561	394	17
  	186	S	N	36	565	406	18
  	186	S	CA	30	566	419	19
  	186	S	C	15	564	419	23
  	186	S	O	9	558	429	25
  	186	S	CB	33	579	425	16
  	186	S	OG	47	582	426	18
  	187	T	N	8	569	409	23
  	187	T	CA	−5	569	408	23
  	187	T	C	−13	558	400	23
  	187	T	O	−22	552	404	21
  	187	T	CB	−10	583	404	25
  	187	T	OG1	−4	593	412	28
  	187	T	CG2	−26	584	406	32
  	188	L	N	−7	556	388	22
  	188	L	CA	−13	547	379	21
  	188	L	C	−15	532	383	20
  	188	L	O	−26	526	380	20
  	188	L	CB	−6	547	365	24
  	188	L	CG	−10	539	352	23
  	188	L	CD1	−4	545	340	25
  	188	L	CD2	−6	525	353	27
  	189	P	N	−6	526	390	20
  	189	P	CA	−8	512	394	18
  	189	P	C	−20	509	403	18
  	189	P	O	−27	499	401	19
  	189	P	CB	4	509	402	19
  	189	P	CG	14	519	397	18
  	189	P	CD	6	531	396	17
  	190	Q	N	−23	518	413	19
  	190	Q	CA	−35	515	421	21
  	190	Q	C	−48	517	413	21
  	190	Q	O	−58	510	415	20
  	190	Q	CB	−35	523	434	22
  	190	Q	CG	−46	520	444	30
  	190	Q	CD	−59	526	441	31
  	190	Q	OE1	−60	538	437	30
  	190	Q	NE2	−70	518	443	31
  	191	V	N	−48	527	404	19
  	191	V	CA	−60	530	396	21
  	191	V	C	−63	518	387	24
  	191	V	O	−75	514	386	25
  	191	V	CB	−58	543	388	16
  	191	V	CG1	−70	545	378	17
  	191	V	CG2	−58	555	398	16
  	192	V	N	−53	512	381	20
  	192	V	CA	−54	501	371	19
  	192	V	C	−58	488	377	24
  	192	V	O	−65	480	372	19
  	192	V	CB	−41	500	362	19
  	192	V	CG1	−42	487	354	17
  	192	V	CG2	−40	512	353	19
  	193	M	N	−52	485	389	25
  	193	M	CA	−53	472	395	25
  	193	M	C	−62	471	408	22
  	193	M	O	−64	461	414	21
  	193	M	CB	−39	466	398	26
  	193	M	CG	−29	470	387	32
  	193	M	SD	−11	462	389	33
  	193	M	CE	−17	449	404	19
  	194	G	N	−66	483	413	21
  	194	G	CA	−73	484	425	23
  	194	G	C	−66	478	437	27
  	194	G	O	−54	480	439	28
  	195	S	N	−74	470	445	25
  	195	S	CA	−69	463	457	23
  	195	S	C	−58	453	454	21
  	195	S	O	−51	448	464	23
  	195	S	CB	−80	456	464	24
  	195	S	OG	−87	447	456	29
  	196	S	N	−55	449	442	21
  	196	S	CA	−45	439	438	22
  	196	S	C	−31	445	438	20
  	196	S	O	−21	438	438	21
  	196	S	CB	−48	434	424	19
  	196	S	OG	−59	425	425	26
  	197	Y	N	−30	459	439	19
  	197	Y	CA	−17	465	439	19
  	197	Y	C	−11	464	453	19
  	197	Y	O	−15	471	462	21
  	197	Y	CB	−18	480	435	14
  	197	Y	CG	−4	486	434	13
  	197	Y	CD1	5	480	427	15
  	197	Y	CD2	−2	499	440	14
  	197	Y	CE1	18	487	426	14
  	197	Y	CE2	9	505	439	18
  	197	Y	CZ	19	499	431	15
  	197	Y	OH	31	506	430	16
  	198	G	N	−1	456	455	21
  	198	G	CA	4	454	468	21
  	198	G	C	11	465	475	19
  	198	G	O	10	467	487	20
  	199	F	N	18	474	468	19
  	199	F	CA	25	485	474	18
  	199	F	C	16	496	481	21
  	199	F	O	21	506	486	19
  	199	F	CB	35	492	464	19
  	199	F	CG	46	482	460	16
  	199	F	CD1	55	477	469	19
  	199	F	CD2	47	478	446	18
  	199	F	CE1	66	469	465	17
  	199	F	CE2	58	470	442	16
  	199	F	CZ	67	465	451	17
  	200	Q	N	3	495	480	20
  	200	Q	CA	−5	505	486	20
  	200	Q	C	−7	502	501	20
  	200	Q	O	−12	510	509	21
  	200	Q	CB	−18	507	479	20
  	200	Q	CG	−28	495	481	21
  	200	Q	CD	−40	495	473	20
  	200	Q	OE1	−49	504	474	18
  	200	Q	NE2	−42	486	464	17
  	201	Y	N	−3	490	505	21
  	201	Y	CA	−5	485	518	19
  	201	Y	C	6	485	527	23
  	201	Y	O	17	482	523	22
  	201	Y	CB	−10	470	518	17
  	201	Y	CG	−22	467	509	16
  	201	Y	CD1	−34	475	511	18
  	201	Y	CD2	−22	457	500	18
  	201	Y	CE1	−45	472	504	21
  	201	Y	CE2	−34	454	492	22
  	201	Y	CZ	−45	462	494	24
  	201	Y	OH	−57	459	487	21
  	202	S	N	4	487	540	25
  	202	S	CA	14	487	550	21
  	202	S	C	14	472	554	18
  	202	S	O	4	465	550	20
  	202	S	CB	10	495	563	23
  	202	S	OG	0	489	570	23
  	203	P	N	24	466	560	20
  	203	P	CA	23	452	563	20
  	203	P	C	10	447	570	19
  	203	P	O	5	436	567	21
  	203	P	CB	36	450	572	19
  	203	P	CG	45	460	567	17
  	203	P	CD	36	472	566	18
  	204	G	N	4	455	579	22
  	204	G	CA	−7	452	586	21
  	204	G	C	−19	452	576	23
  	204	G	O	−27	443	577	25
  	205	Q	N	−19	462	567	23
  	205	Q	CA	−30	463	557	22
  	205	Q	C	−29	452	547	24
  	205	Q	O	−39	448	541	27
  	205	Q	CB	−29	476	551	20
  	205	Q	CG	−33	488	560	22
  	205	Q	CD	−30	501	554	24
  	205	Q	OE1	−20	503	547	27
  	205	Q	NE2	−38	511	557	23
  	206	R	N	−17	447	545	24
  	206	R	CA	−15	436	535	21
  	206	R	C	−20	423	541	21
  	206	R	O	−26	415	534	19
  	206	R	CB	0	434	532	21
  	206	R	CG	3	422	525	20
  	206	R	CD	18	420	523	25
  	206	R	NE	21	417	510	34
  	206	R	CZ	21	405	505	32
  	206	R	NH1	19	394	513	41
  	206	R	NH2	22	403	492	31
  	207	V	N	−18	421	554	23
  	207	V	CA	−23	409	561	23
  	207	V	C	−38	410	562	20
  	207	V	O	−45	400	560	20
  	207	V	CB	−17	409	576	24
  	207	V	CG1	−23	397	583	24
  	207	V	CG2	−2	408	576	22
  	208	E	N	−43	421	564	19
  	208	E	CA	−58	423	565	23
  	208	E	C	−64	420	552	27
  	208	E	O	−74	413	551	28
  	208	E	CB	−60	438	569	23
  	208	E	CG	−75	442	569	30
  	208	E	CD	−77	456	574	37
  	208	E	OE1	−72	465	568	40
  	208	E	OE2	−84	457	585	43
  	209	F	N	−58	425	541	26
  	209	F	CA	−63	422	528	24
  	209	F	C	−63	407	524	24
  	209	F	O	−73	401	519	25
  	209	F	CB	−55	430	517	28
  	209	F	CG	−59	427	503	32
  	209	F	CD1	−71	432	498	31
  	209	F	CD2	−52	418	495	30
  	209	F	CE1	−76	428	485	34
  	209	F	CE2	−56	414	482	31
  	209	F	CZ	−68	419	477	33
  	210	L	N	−52	400	527	22
  	210	L	CA	−51	386	524	21
  	210	L	C	−61	377	532	25
  	210	L	O	−67	368	527	25
  	210	L	CB	−37	381	527	22
  	210	L	CG	−26	384	517	21
  	210	L	CD1	−12	383	524	20
  	210	L	CD2	−27	376	505	18
  	211	V	N	−62	381	545	27
  	211	V	CA	−72	374	554	26
  	211	V	C	−86	376	550	23
  	211	V	O	−94	366	548	21
  	211	V	CB	−70	379	569	28
  	211	V	CG1	−82	375	578	25
  	211	V	CG2	−57	375	575	28
  	212	N	N	−90	388	547	24
  	212	N	CA	−104	391	542	27
  	212	N	C	−107	384	529	30
  	212	N	O	−117	378	527	34
  	212	N	CB	−106	406	541	23
  	212	N	CG	−108	412	555	26
  	212	N	CD1	−112	405	565	29
  	212	N	ND2	−106	425	556	24
  	213	T	N	−97	384	520	25
  	213	T	CA	−99	377	507	24
  	213	T	C	−100	362	509	23
  	213	T	O	−109	356	503	28
  	213	T	CB	−86	379	497	22
  	213	T	OG1	−85	393	495	19
  	213	T	CG2	−88	372	485	22
  	214	W	N	−92	357	518	22
  	214	W	CA	−93	342	521	25
  	214	W	C	−106	339	526	30
  	214	W	O	−112	328	523	31
  	214	W	CB	−82	339	531	21
  	214	W	CG	−80	324	533	22
  	214	W	CD1	−85	316	542	23
  	214	W	CD2	−71	316	524	24
  	214	W	NE1	−80	303	541	23
  	214	W	CE2	−72	303	530	24
  	214	W	CE3	−64	318	513	20
  	214	W	CZ2	−65	292	524	23
  	214	W	CZ3	−57	307	508	15
  	214	W	CH2	−57	294	513	20
  	215	K	N	−112	348	534	32
  	215	K	CA	−125	346	541	36
  	215	K	C	−137	348	531	37
  	215	K	O	−147	342	533	38
  	215	K	CB	−127	356	552	33
  	215	K	CG	−121	353	565	35
  	215	K	CD	−125	364	575	39
  	215	K	CE	−120	361	589	41
  	215	K	NZ	−123	372	598	44
  	216	S	N	−134	355	520	37
  	216	S	CA	−145	357	510	36
  	216	S	C	−147	345	501	33
  	216	S	O	−157	345	494	36
  	216	S	CB	−142	370	502	34
  	216	S	OG	−131	368	493	34
  	217	K	N	−139	335	502	31
  	217	K	CA	−141	323	493	34
  	217	K	C	−148	312	502	39
  	217	K	O	−144	310	513	39
  	217	K	CB	−127	318	488	31
  	217	K	CG	−117	328	483	29
  	217	K	CD	−123	336	471	24
  	217	K	CE	−113	347	467	20
  	217	K	NZ	−119	358	459	20
  	218	K	N	−158	306	496	40
  	218	K	CA	−165	295	502	42
  	218	K	C	−156	284	506	43
  	218	K	O	−158	277	517	45
  	218	K	CB	−176	289	493	46
  	218	K	CG	−184	300	486	53
  	218	K	CD	−196	293	478	55
  	218	K	CE	−202	302	467	57
  	218	K	NZ	−194	302	454	57
  	219	N	N	−146	282	498	43
  	219	N	CA	−136	271	500	44
  	219	N	C	−123	277	493	42
  	219	N	O	−120	273	482	43
  	219	N	CB	−141	258	494	48
  	219	N	CG	−131	247	496	57
  	219	N	OD1	−125	245	507	62
  	219	N	ND2	−128	239	486	63
  	220	P	N	−116	286	500	39
  	220	P	CA	−103	292	495	36
  	220	P	C	−92	282	492	31
  	220	P	O	−90	271	498	32
  	220	P	CB	−100	302	505	35
  	220	P	CG	−104	296	518	37
  	220	P	CD	−117	290	514	37
  	221	M	N	−84	286	482	28
  	221	M	CA	−72	279	478	26
  	221	M	C	−63	291	473	25
  	221	M	O	−68	300	468	22
  	221	M	CB	−75	269	467	28
  	221	M	CG	−62	262	461	32
  	221	M	SD	−52	273	448	35
  	221	M	CE	−56	263	430	39
  	222	G	N	−50	290	477	22
  	222	G	CA	−41	301	473	22
  	222	G	C	−28	295	468	20
  	222	G	O	−25	283	471	21
  	223	F	N	−20	303	460	22
  	223	F	CA	−7	299	456	21
  	223	F	C	0	311	452	22
  	223	F	O	−4	322	450	23
  	223	F	CB	−8	289	443	22
  	223	F	CG	−13	296	431	24
  	223	F	CD1	−5	301	422	22
  	223	F	CD2	−27	296	428	25
  	223	F	CE1	−9	307	410	26
  	223	F	CE2	−32	302	416	27
  	223	F	CZ	−23	308	407	23
  	224	S	N	13	309	453	22
  	224	S	CA	22	320	450	22
  	224	S	C	29	316	437	19
  	224	S	O	29	304	434	19
  	224	S	CB	33	322	461	18
  	224	S	OG	40	310	464	19
  	225	Y	N	32	325	429	20
  	225	Y	CA	38	322	416	25
  	225	Y	C	52	329	416	23
  	225	Y	O	53	341	419	24
  	225	Y	CB	30	326	404	25
  	225	Y	CG	35	320	390	25
  	225	Y	CD1	33	307	387	22
  	225	Y	CD2	43	328	382	26
  	225	Y	CE1	38	301	375	23
  	225	Y	CE2	48	323	370	20
  	225	Y	CZ	46	309	367	20
  	225	Y	OH	51	304	355	19
  	226	D	N	62	321	412	26
  	226	D	CA	76	327	411	28
  	226	D	C	81	325	397	24
  	226	D	O	82	314	392	22
  	226	D	CB	85	320	421	32
  	226	D	CG	100	323	419	34
  	226	D	OD1	103	335	418	37
  	226	D	OD2	108	314	418	38
  	227	T	N	83	336	390	23
  	227	T	CA	89	336	377	25
  	227	T	C	104	336	377	25
  	227	T	O	110	344	384	26
  	227	T	CB	84	349	369	29
  	227	T	OG1	70	349	368	23
  	227	T	CG2	90	349	354	22
  	228	R	N	110	327	370	27
  	228	R	CA	124	325	369	32
  	228	R	C	131	338	362	33
  	228	R	O	128	340	351	38
  	228	R	CB	128	313	360	35
  	228	R	CG	142	313	355	45
  	228	R	CD	143	303	343	54
  	228	R	NE	143	289	348	64
  	228	R	CZ	133	280	344	65
  	228	R	NH1	123	284	336	65
  	228	R	NH2	134	268	349	64
  	229	C	N	138	345	370	31
  	229	C	CA	145	357	365	31
  	229	C	C	135	366	357	29
  	229	C	O	137	369	345	26
  	229	C	CB	157	353	357	33
  	229	C	SG	167	366	351	47
  	230	F	N	125	371	364	25
  	230	F	CA	114	380	358	23
  	230	F	C	120	391	349	22
  	230	F	O	115	392	338	21
  	230	F	CB	105	386	369	21
  	230	F	CG	93	393	363	17
  	230	F	CD1	93	406	359	13
  	230	F	CD2	81	386	363	21
  	230	F	CE1	81	412	355	15
  	230	F	CE2	69	392	358	16
  	230	F	CZ	69	405	354	13
  	231	D	N	130	398	354	20
  	231	D	CA	136	409	346	20
  	231	D	C	140	405	332	18
  	231	D	O	138	412	322	17
  	231	D	CB	148	415	353	22
  	231	D	CG	144	426	363	23
  	231	D	OD1	132	427	367	23
  	231	D	OD2	153	434	367	20
  	232	S	N	145	393	330	18
  	232	S	CA	150	388	317	22
  	232	S	C	138	382	309	24
  	232	S	O	140	381	296	26
  	232	S	CB	160	377	319	24
  	232	S	OG	172	383	323	28
  	233	T	N	127	379	315	25
  	233	T	CA	115	374	307	21
  	233	T	C	108	386	301	19
  	233	T	O	99	384	292	18
  	233	T	CB	106	365	316	21
  	233	T	OG1	99	374	326	19
  	233	T	CG2	113	354	323	21
  	234	V	N	110	398	306	15
  	234	V	CA	104	410	300	15
  	234	V	C	109	414	286	19
  	234	V	O	121	417	285	19
  	234	V	CB	105	422	310	14
  	234	V	CG1	100	435	304	13
  	234	V	CG2	98	418	323	15
  	235	T	N	101	413	277	18
  	235	T	CA	103	415	262	17
  	235	T	C	101	429	258	17
  	235	T	O	95	437	265	15
  	235	T	CB	95	406	254	17
  	235	T	OG1	81	410	255	19
  	235	T	CG2	96	391	259	14
  	236	E	N	105	432	245	17
  	236	E	CA	102	446	239	16
  	236	E	C	87	448	238	9
  	236	E	O	83	459	240	11
  	236	E	CB	109	447	225	14
  	236	E	CG	106	461	219	21
  	236	E	CD	113	462	205	26
  	236	E	OE1	125	458	204	29
  	236	E	OE2	108	469	196	28
  	237	N	N	80	438	235	11
  	237	N	CA	65	439	234	17
  	237	N	C	60	444	248	17
  	237	N	O	54	454	249	17
  	237	N	CB	59	425	230	16
  	237	N	CG	44	425	233	23
  	237	N	OD1	36	431	225	22
  	237	N	ND2	40	419	244	18
  	238	D	N	64	437	258	19
  	238	D	CA	60	440	272	17
  	238	D	C	63	455	276	16
  	238	D	O	54	461	280	20
  	238	D	CB	68	431	282	20
  	238	D	CG	64	417	281	19
  	238	D	OD1	53	414	275	21
  	238	D	OD2	71	408	286	20
  	239	I	N	75	459	273	16
  	239	I	CA	79	473	275	14
  	239	I	C	71	483	267	14
  	239	I	O	67	494	272	16
  	239	I	CB	94	475	274	10
  	239	I	CG1	102	468	285	16
  	239	I	CG2	98	490	274	8
  	239	I	CD1	114	460	280	15
  	240	R	N	67	480	255	19
  	240	R	CA	59	489	246	19
  	240	R	C	44	489	251	13
  	240	R	O	38	499	251	14
  	240	R	CB	60	485	232	18
  	240	R	CG	73	488	225	22
  	240	R	CD	73	485	210	24
  	240	R	NE	86	488	204	20
  	240	R	CZ	91	500	201	17
  	240	R	NH1	85	511	204	17
  	240	R	NH2	104	500	197	19
  	241	V	N	39	477	256	15
  	241	V	CA	26	476	261	14
  	241	V	C	25	485	274	15
  	241	V	O	16	493	276	17
  	241	V	CB	22	462	264	12
  	241	V	CG1	9	461	273	18
  	241	V	CG2	19	454	251	11
  	242	E	N	36	485	282	19
  	242	E	CA	37	494	293	15
  	242	E	C	36	509	289	14
  	242	E	O	29	517	296	13
  	242	E	CB	50	492	301	11
  	242	E	CG	51	479	308	15
  	242	E	CD	65	475	311	18
  	242	E	OE1	74	483	311	20
  	242	E	OE2	67	463	314	24
  	243	E	N	42	512	279	18
  	243	E	CA	42	526	275	17
  	243	E	C	28	530	270	14
  	243	E	O	23	541	272	14
  	243	E	CB	52	529	264	16
  	243	E	CG	55	544	262	20
  	243	E	CD	56	548	248	25
  	243	E	OE1	62	541	240	33
  	243	E	OE2	51	559	244	25
  	244	S	N	21	521	263	17
  	244	S	CA	7	524	258	19
  	244	S	C	−1	526	270	20
  	244	S	O	−10	535	269	20
  	244	S	CB	2	513	249	16
  	244	S	OG	0	501	256	21
  	245	I	N	0	519	281	21
  	245	I	CA	−7	521	293	16
  	245	I	C	−5	535	299	18
  	245	I	O	−14	542	301	19
  	245	I	CB	−5	510	303	16
  	245	I	CG1	−7	496	296	13
  	245	I	CG2	−13	512	316	14
  	245	I	CD1	−3	484	304	18
  	246	Y	N	7	538	300	19
  	246	Y	CA	11	552	306	18
  	246	Y	C	5	562	297	20
  	246	Y	O	0	573	301	20
  	246	Y	CB	26	554	306	17
  	246	Y	CG	34	544	313	19
  	246	Y	CD1	30	536	323	18
  	246	Y	CD2	48	542	309	17
  	246	Y	CE1	38	527	330	20
  	246	Y	CE2	56	533	315	19
  	246	Y	CZ	51	525	325	19
  	246	Y	OH	59	515	331	19
  	247	Q	N	5	560	283	19
  	247	Q	CA	0	570	274	20
  	247	Q	C	−14	572	274	21
  	247	Q	O	−19	581	268	21
  	247	Q	CB	5	567	260	20
  	247	Q	CG	20	569	257	19
  	247	Q	CD	26	583	258	19
  	247	Q	OE1	18	593	260	21
  	247	Q	NE2	39	585	257	22
  	248	C	N	−21	563	281	22
  	248	C	CA	−36	564	283	21
  	248	C	C	−39	576	292	21
  	248	C	O	−50	582	291	26
  	248	C	CB	−42	551	288	19
  	248	C	SG	−43	538	276	22
  	249	C	N	−30	578	302	20
  	249	C	CA	−32	589	311	19
  	249	C	C	−34	603	305	22
  	249	C	O	−31	604	293	26
  	249	C	CB	−20	590	321	17
  	249	C	SG	−17	575	330	21
  	250	D	N	−40	612	312	19
  	250	D	CA	−41	626	307	21
  	250	D	C	−28	632	311	20
  	250	D	O	−26	635	323	22
  	250	D	CB	−53	632	315	25
  	250	D	CG	−55	647	311	27
  	250	D	OD1	−46	653	306	34
  	250	D	OD2	−66	652	314	34
  	251	L	N	−19	634	301	23
  	251	L	CA	−6	640	303	21
  	251	L	C	−3	653	294	22
  	251	L	O	−9	655	284	23
  	251	L	CB	4	630	300	18
  	251	L	CG	3	616	306	20
  	251	L	CD1	9	606	296	20
  	251	L	CD2	11	616	319	22
  	252	A	N	5	661	299	23
  	252	A	CA	10	672	291	26
  	252	A	C	17	667	279	29
  	252	A	O	24	656	280	28
  	252	A	CB	20	681	300	24
  	253	P	N	16	673	267	31
  	253	P	CA	22	668	255	29
  	253	P	C	38	667	257	26
  	253	P	O	44	658	251	23
  	253	P	CB	19	679	245	32
  	253	P	CG	5	683	249	31
  	253	P	CD	7	684	264	32
  	254	E	N	44	675	265	29
  	254	E	CA	58	674	268	27
  	254	E	C	62	662	276	27
  	254	E	O	72	656	274	28
  	254	E	CB	62	687	276	28
  	254	E	CG	78	688	278	31
  	254	E	CD	82	700	285	34
  	254	E	OE1	75	705	294	41
  	254	E	OE2	92	706	281	38
  	255	A	N	52	657	284	24
  	255	A	CA	55	645	292	22
  	255	A	C	52	632	283	18
  	255	A	O	59	622	284	18
  	255	A	CB	45	644	304	20
  	256	R	N	43	633	273	19
  	256	R	CA	40	622	264	19
  	256	R	C	53	620	256	17
  	256	R	O	56	608	253	18
  	256	R	CB	29	625	255	18
  	256	R	CG	16	628	261	21
  	256	R	CD	5	628	251	24
  	256	R	NE	−8	629	258	26
  	256	R	CZ	−14	619	263	24
  	256	R	NH1	−8	607	264	23
  	256	R	NH2	−26	621	269	23
  	257	Q	N	59	631	252	18
  	257	Q	CA	71	631	243	21
  	257	Q	C	83	625	251	16
  	257	Q	O	89	615	247	17
  	257	Q	CB	75	645	238	19
  	257	Q	CG	87	645	229	21
  	257	Q	CD	85	639	215	22
  	257	Q	OE1	75	632	213	23
  	257	Q	NE2	94	642	206	28
  	258	A	N	84	630	263	19
  	258	A	CA	95	625	272	17
  	258	A	C	93	610	275	17
  	258	A	O	103	602	276	18
  	258	A	CB	96	633	285	15
  	259	I	N	81	605	277	16
  	259	I	CA	78	591	280	15
  	259	I	C	81	582	268	19
  	259	I	O	86	571	269	19
  	259	I	CB	64	589	285	18
  	259	I	CG1	62	596	299	17
  	259	I	CG2	61	574	287	18
  	259	I	CD1	48	597	304	19
  	260	K	N	77	587	256	18
  	260	K	CA	79	580	244	19
  	260	K	C	94	578	242	14
  	260	K	O	99	567	239	14
  	260	K	CB	73	587	232	22
  	260	K	CG	76	582	218	23
  	260	K	CD	67	589	208	27
  	260	K	CE	70	585	194	37
  	260	K	NZ	82	592	189	40
  	261	S	N	101	589	243	16
  	261	S	CA	116	590	242	17
  	261	S	C	123	580	252	18
  	261	S	O	131	572	247	15
  	261	S	CB	120	604	243	16
  	261	S	OG	134	606	240	24
  	262	L	N	120	581	265	17
  	262	L	CA	126	573	275	15
  	262	L	C	123	558	272	14
  	262	L	O	132	550	274	15
  	262	L	CB	121	576	289	14
  	262	L	CG	127	589	296	16
  	262	L	CD1	119	593	308	14
  	262	L	CD2	142	587	299	16
  	263	T	N	111	555	267	14
  	263	T	CA	108	542	263	14
  	263	T	C	117	536	252	14
  	263	T	O	122	525	253	18
  	263	T	CB	93	540	259	16
  	263	T	OG1	85	543	271	19
  	263	T	CG2	90	525	255	12
  	264	E	N	118	544	241	16
  	264	E	CA	126	540	230	18
  	264	E	C	141	538	233	16
  	264	E	O	147	528	232	20
  	264	E	CB	124	550	218	19
  	264	E	CG	111	551	211	29
  	264	E	CD	105	539	204	30
  	264	E	OE1	113	530	200	31
  	264	E	OE2	93	538	203	35
  	265	R	N	146	549	238	16
  	265	R	CA	160	551	241	15
  	265	R	C	165	544	253	19
  	265	R	O	177	540	254	20
  	265	R	CB	163	566	242	13
  	265	R	CG	158	573	230	12
  	265	R	CD	161	588	231	11
  	265	R	NE	175	591	233	16
  	265	R	CZ	180	603	235	15
  	265	R	NH1	172	613	235	16
  	265	R	NH2	193	604	236	18
  	266	L	N	157	542	264	18
  	266	L	CA	162	536	276	17
  	266	L	C	155	523	281	16
  	266	L	O	161	512	282	14
  	266	L	CB	162	546	288	16
  	266	L	CG	166	543	302	14
  	266	L	CD1	180	538	303	15
  	266	L	CD2	163	555	310	13
  	267	Y	N	142	523	282	17
  	267	Y	CA	134	512	287	16
  	267	Y	C	134	499	279	15
  	267	Y	O	136	488	285	15
  	267	Y	CB	120	516	291	16
  	267	Y	CG	119	528	300	17
  	267	Y	CD1	130	529	310	14
  	267	Y	CD2	109	537	300	13
  	267	Y	CE1	130	540	319	15
  	267	Y	CE2	109	548	309	14
  	267	Y	CZ	119	549	319	16
  	267	Y	OH	120	559	328	14
  	268	I	N	133	500	266	15
  	268	I	CA	133	488	258	15
  	268	I	C	147	481	258	15
  	268	I	O	147	469	257	15
  	268	I	CB	128	492	243	20
  	268	I	CG1	114	496	243	20
  	268	I	CG2	131	481	233	24
  	268	I	CD1	109	502	230	25
  	269	G	N	158	489	258	17
  	269	G	CA	171	482	257	14
  	269	G	C	182	493	256	12
  	269	G	O	179	505	256	13
  	270	G	N	194	488	255	15
  	270	G	CA	205	497	255	16
  	270	G	C	219	491	258	17
  	270	G	O	220	480	263	17
  	271	P	N	230	498	254	19
  	271	P	CA	243	493	257	20
  	271	P	C	247	493	272	19
  	271	P	O	243	501	279	15
  	271	P	CB	253	502	248	19
  	271	P	CG	246	515	249	23
  	271	P	CD	231	511	247	20
  	272	L	N	254	482	276	21
  	272	L	CA	259	480	289	20
  	272	L	C	274	484	290	22
  	272	L	O	282	477	284	25
  	272	L	CB	256	465	293	18
  	272	L	CG	242	460	291	14
  	272	L	CD1	242	445	291	10
  	272	L	CD2	233	466	301	19
  	273	T	N	277	493	299	21
  	273	T	CA	291	498	300	22
  	273	T	C	296	495	315	24
  	273	T	O	290	498	325	24
  	273	T	CB	292	513	298	23
  	273	T	OG1	288	516	284	26
  	273	T	CG2	307	518	300	24
  	274	N	N	307	487	316	22
  	274	N	CA	313	484	329	19
  	274	N	C	319	497	336	20
  	274	N	O	320	507	330	21
  	274	N	CB	323	472	329	19
  	274	N	CG	337	476	323	15
  	274	N	OD1	342	487	323	18
  	274	N	ND2	345	466	320	14
  	275	S	N	323	495	349	23
  	275	S	CA	329	507	356	24
  	275	S	C	342	513	351	27
  	275	S	O	345	524	355	28
  	275	S	CB	330	503	371	29
  	275	S	OG	340	493	373	29
  	276	K	N	349	505	342	28
  	276	K	CA	361	510	337	29
  	276	K	C	359	517	323	29
  	276	K	O	368	523	317	27
  	276	K	CB	371	499	335	31
  	276	K	CG	376	493	348	37
  	276	K	CD	387	483	346	43
  	276	K	CE	384	472	337	48
  	276	K	NZ	394	461	335	49
  	277	G	N	346	518	319	30
  	277	G	CA	342	524	307	27
  	277	G	C	343	515	294	27
  	277	G	O	342	520	283	30
  	278	Q	N	344	502	296	27
  	278	Q	CA	344	493	285	28
  	278	Q	C	330	487	282	30
  	278	Q	O	322	484	291	25
  	278	Q	CB	353	481	287	35
  	278	Q	CG	367	484	292	41
  	278	Q	CD	374	471	296	46
  	278	Q	OE1	375	467	307	47
  	278	Q	NE2	380	465	286	49
  	279	N	N	326	486	269	27
  	279	N	CA	314	480	266	25
  	279	N	C	313	465	268	25
  	279	N	O	320	457	262	23
  	279	N	CB	311	483	251	28
  	279	N	CG	298	477	246	31
  	279	N	OD1	298	470	236	36
  	279	N	ND2	287	479	253	36
  	280	C	N	304	461	277	21
  	280	C	CA	302	447	281	22
  	280	C	C	292	440	272	19
  	280	C	O	291	427	272	19
  	280	C	CB	297	445	295	24
  	280	C	SG	310	451	307	33
  	281	G	N	283	447	265	21
  	281	G	CA	273	441	257	20
  	281	G	C	261	449	254	18
  	281	G	O	261	462	255	17
  	282	Y	N	249	442	253	21
  	282	Y	CA	237	449	250	18
  	282	Y	C	225	442	257	18
  	282	Y	O	224	430	257	20
  	282	Y	CB	234	449	235	19
  	282	Y	CG	226	461	231	21
  	282	Y	CD1	231	473	229	16
  	282	Y	CD2	212	460	228	23
  	282	Y	CE1	224	484	225	20
  	282	Y	CE2	204	470	224	15
  	282	Y	CZ	210	483	222	21
  	282	Y	OH	202	493	219	26
  	283	R	N	216	450	263	20
  	283	R	CA	204	446	270	19
  	283	R	C	191	448	262	22
  	283	R	O	190	459	255	24
  	283	R	CB	204	453	283	22
  	283	R	CG	190	454	290	22
  	283	R	CD	191	466	299	21
  	283	R	NE	178	472	299	29
  	283	R	CZ	175	485	295	21
  	283	R	NH1	184	493	291	16
  	283	R	NH2	162	489	295	27
  	284	R	N	182	438	262	23
  	284	R	CA	170	439	255	24
  	284	R	C	158	434	264	22
  	284	R	O	149	428	260	25
  	284	R	CB	170	431	242	21
  	284	R	CG	180	437	231	28
  	284	R	CD	179	429	218	35
  	284	R	NE	192	431	211	45
  	284	R	CZ	194	441	203	53
  	284	R	NH1	185	451	201	54
  	284	R	NH2	206	442	197	55
  	285	C	N	160	437	277	20
  	285	C	CA	150	432	287	17
  	285	C	C	149	443	297	11
  	285	C	O	155	454	295	13
  	285	C	CB	154	419	293	20
  	285	C	SG	170	419	302	16
  	286	R	N	142	441	308	14
  	286	R	CA	141	451	318	15
  	286	R	C	154	455	325	16
  	286	R	O	161	446	329	17
  	286	R	CB	131	447	329	17
  	286	R	CG	131	455	342	14
  	286	R	CD	120	467	341	17
  	286	R	NE	107	461	341	20
  	286	R	CZ	97	464	333	18
  	286	R	NH1	99	474	324	21
  	286	R	NH2	86	458	333	19
  	287	A	N	156	468	326	16
  	287	A	CA	168	474	333	13
  	287	A	C	163	474	348	18
  	287	A	O	152	478	351	17
  	287	A	CB	171	488	329	10
  	288	S	N	172	469	357	19
  	288	S	CA	169	469	371	21
  	288	S	C	170	482	378	20
  	288	S	O	164	484	389	23
  	288	S	CB	177	458	378	23
  	288	S	OG	191	462	377	27
  	289	G	N	177	492	372	18
  	289	G	CA	179	505	378	14
  	289	G	C	172	517	372	16
  	289	G	O	179	527	370	17
  	290	V	N	159	516	369	17
  	290	V	CA	152	527	363	16
  	290	V	C	139	530	372	16
  	290	V	O	135	521	379	15
  	290	V	CB	148	526	348	13
  	290	V	CG1	161	527	339	13
  	290	V	CG2	141	513	345	8
  	291	L	N	134	542	370	17
  	291	L	CA	122	546	378	18
  	291	L	C	110	537	375	20
  	291	L	O	103	533	385	20
  	291	L	CB	118	560	375	13
  	291	L	CG	107	566	383	17
  	291	L	CD1	109	565	398	18
  	291	L	CD2	105	581	380	19
  	292	T	N	109	532	363	20
  	292	T	CA	98	523	360	19
  	292	T	C	99	508	362	19
  	292	T	O	90	501	359	19
  	292	T	CB	94	525	345	18
  	292	T	OG1	106	524	337	20
  	292	T	CG2	88	539	342	16
  	293	T	N	110	504	368	15
  	293	T	CA	112	490	371	14
  	293	T	C	101	483	379	14
  	293	T	O	95	473	376	16
  	293	T	CB	127	487	377	17
  	293	T	OG1	137	492	369	21
  	293	T	CG2	129	472	380	14
  	294	S	N	97	490	390	14
  	294	S	CA	86	485	399	15
  	294	S	C	73	485	392	15
  	294	S	O	66	475	391	14
  	294	S	CB	86	493	412	14
  	294	S	OG	78	487	422	17
  	295	C	N	69	497	387	15
  	295	C	CA	56	499	380	17
  	295	C	C	54	489	368	18
  	295	C	O	44	482	367	18
  	295	C	CB	54	513	377	14
  	295	C	SG	37	517	370	24
  	296	G	N	64	489	359	18
  	296	G	CA	63	481	347	14
  	296	G	C	63	467	351	16
  	296	G	O	55	459	345	16
  	297	N	N	71	462	361	16
  	297	N	CA	70	448	365	15
  	297	N	C	57	445	371	12
  	297	N	O	52	434	368	14
  	297	N	CB	81	445	376	18
  	297	N	CG	95	442	369	25
  	297	N	OD1	96	441	357	21
  	297	N	ND2	105	439	378	20
  	298	T	N	51	454	379	14
  	298	T	CA	37	451	385	16
  	298	T	C	27	450	374	15
  	298	T	O	19	441	373	17
  	298	T	CB	34	461	396	21
  	298	T	OG1	45	463	405	23
  	298	T	CG2	22	456	404	18
  	299	L	N	26	460	365	16
  	299	L	CA	17	460	354	18
  	299	L	C	18	448	345	20
  	299	L	O	7	441	342	19
  	299	L	CB	19	473	345	15
  	299	L	CG	14	486	351	15
  	299	L	CD1	17	497	341	19
  	299	L	CD2	0	485	353	17
  	300	T	N	30	444	342	19
  	300	T	CA	32	432	333	16
  	300	T	C	29	419	340	15
  	300	T	O	24	410	335	15
  	300	T	CB	47	433	327	21
  	300	T	OG1	48	443	318	25
  	300	T	CG2	50	420	320	21
  	301	C	N	33	418	353	16
  	301	C	CA	30	406	361	15
  	301	C	C	14	405	362	11
  	301	C	O	9	394	359	15
  	301	C	CB	36	407	375	15
  	301	C	SG	34	391	384	21
  	302	Y	N	8	416	365	12
  	302	Y	CA	−6	416	366	18
  	302	Y	C	−13	412	353	17
  	302	Y	O	−23	405	352	17
  	302	Y	CB	−11	429	371	18
  	302	Y	CG	−26	431	372	20
  	302	Y	CD1	−33	427	384	23
  	302	Y	CD2	−33	437	362	23
  	302	Y	CE1	−46	429	385	25
  	302	Y	CE2	−47	439	363	24
  	302	Y	CZ	−54	435	375	25
  	302	Y	OH	−67	437	376	25
  	303	L	N	−8	418	342	17
  	303	L	CA	−14	416	328	17
  	303	L	C	−13	401	325	18
  	303	L	O	−23	395	323	18
  	303	L	CB	−6	424	318	15
  	303	L	CG	−9	422	303	18
  	303	L	CD1	−24	422	300	11
  	303	L	CD2	−2	433	295	13
  	304	K	N	−1	395	325	17
  	304	K	CA	0	381	322	15
  	304	K	C	−6	372	332	18
  	304	K	O	−11	361	328	18
  	304	K	CB	15	378	322	15
  	304	K	CG	23	386	311	13
  	304	K	CD	38	381	310	11
  	304	K	CE	46	390	301	13
  	304	K	NZ	60	385	299	15
  	305	A	N	−6	376	345	16
  	305	A	CA	−12	367	355	18
  	305	A	C	−27	367	354	15
  	305	A	O	−34	356	354	18
  	305	A	CB	−8	371	369	22
  	306	S	N	−33	379	352	17
  	306	S	CA	−48	380	350	19
  	306	S	C	−53	372	338	20
  	306	S	O	−62	364	339	15
  	306	S	CB	−52	394	348	18
  	306	S	OG	−49	403	359	22
  	307	A	N	−46	373	327	18
  	307	A	CA	−49	366	315	15
  	307	A	C	−47	351	316	17
  	307	A	O	−55	343	311	21
  	307	A	CB	−40	371	303	13
  	308	A	N	−37	346	324	16
  	308	A	CA	−34	332	326	14
  	308	A	C	−45	326	335	14
  	308	A	O	−48	314	334	16
  	308	A	CB	−21	330	332	15
  	309	C	N	−51	334	344	19
  	309	C	CA	−61	329	353	22
  	309	C	C	−74	326	344	20
  	309	C	O	−80	315	346	23
  	309	C	CB	−65	340	363	21
  	309	C	SG	−54	342	377	27
  	310	R	N	−77	335	335	24
  	310	R	CA	−88	332	326	22
  	310	R	C	−85	320	317	23
  	310	R	O	−93	311	316	24
  	310	R	CB	−90	345	317	17
  	310	R	CG	−93	357	325	16
  	310	R	CD	−97	368	316	14
  	310	R	NE	−99	380	324	18
  	310	R	CZ	−105	391	320	19
  	310	R	NH1	−109	393	307	25
  	310	R	NH2	−106	402	328	22
  	311	A	N	−72	319	312	25
  	311	A	CA	−68	307	305	25
  	311	A	C	−69	294	313	27
  	311	A	O	−73	284	307	27
  	311	A	CB	−54	309	300	24
  	312	A	N	−66	294	325	26
  	312	A	CA	−66	282	334	27
  	312	A	C	−80	280	339	27
  	312	A	O	−83	269	346	26
  	312	A	CB	−56	284	345	29
  	313	K	N	−89	289	337	29
  	313	K	CA	−103	289	342	30
  	313	K	C	−104	288	357	30
  	313	K	O	−112	280	362	29
  	313	K	CB	−111	277	335	33
  	313	K	CG	−111	278	320	36
  	313	K	CD	−116	264	314	39
  	313	K	CE	−106	254	315	48
  	313	K	NZ	−110	241	309	53
  	314	L	N	−96	296	363	29
  	314	L	CA	−96	297	378	29
  	314	L	C	−109	304	383	29
  	314	L	O	−113	314	376	33
  	314	L	CB	−83	304	383	28
  	314	L	CG	−71	296	387	29
  	314	L	CD1	−69	285	377	32
  	314	L	CD2	−58	304	388	26
  	315	Q	N	−115	299	393	31
  	315	Q	CA	−128	305	398	35
  	315	Q	C	−126	317	408	33
  	315	Q	O	−119	315	419	33
  	315	Q	CB	−136	294	405	42
  	315	Q	CG	−144	285	395	50
  	315	Q	CD	−155	293	388	56
  	315	Q	OE1	−154	297	377	58
  	315	Q	NE2	−166	295	395	57
  	316	D	N	−133	328	406	35
  	316	D	CA	−133	340	415	37
  	316	D	C	−119	342	420	37
  	316	D	O	−116	340	432	37
  	316	D	CB	−143	338	427	39
  	316	D	CG	−145	351	435	46
  	316	D	OD1	−139	362	431	52
  	316	D	OD2	−152	351	445	50
  	317	C	N	−110	347	411	35
  	317	C	CA	−96	350	415	30
  	317	C	C	−94	364	420	28
  	317	C	O	−100	373	415	27
  	317	C	CB	−87	348	403	28
  	317	C	SG	−87	332	397	30
  	318	T	N	−86	364	431	26
  	318	T	CA	−82	377	436	26
  	318	T	C	−67	376	437	25
  	318	T	O	−61	366	442	26
  	318	T	CB	−87	379	451	27
  	318	T	OG1	−101	376	451	30
  	318	T	CG2	−85	393	455	21
  	319	M	N	−60	386	431	24
  	319	M	CA	−45	386	431	26
  	319	M	C	−39	397	439	22
  	319	M	O	−46	407	442	20
  	319	M	CB	−40	386	417	28
  	319	M	CG	−45	374	409	36
  	319	M	SD	−40	377	389	41
  	319	M	CE	−31	395	390	34
  	320	L	N	−27	395	443	23
  	320	L	CA	−19	405	450	21
  	320	L	C	−6	406	443	18
  	320	L	O	0	395	442	18
  	320	L	CB	−18	401	465	20
  	320	L	CG	−12	412	474	19
  	320	L	CD1	−20	425	472	18
  	320	L	CD2	−11	407	488	23
  	321	V	N	−2	417	437	20
  	321	V	CA	9	418	430	19
  	321	V	C	18	429	435	16
  	321	V	O	14	441	438	16
  	321	V	CB	6	421	414	18
  	321	V	CG1	18	419	406	17
  	321	V	CG2	−5	412	410	18
  	322	N	N	31	426	436	17
  	322	N	CA	42	436	441	19
  	322	N	C	53	433	431	19
  	322	N	O	61	425	433	19
  	322	N	CB	47	432	455	21
  	322	N	CG	37	435	465	22
  	322	N	OD1	27	427	467	26
  	322	N	ND2	39	446	473	23
  	323	G	N	53	441	420	20
  	323	G	CA	64	439	410	19
  	323	G	C	62	425	404	20
  	323	G	O	52	421	400	20
  	324	D	N	73	417	405	21
  	324	D	CA	74	404	400	19
  	324	D	C	68	393	409	22
  	324	D	O	69	381	407	23
  	324	D	CB	88	400	396	25
  	324	D	CG	97	398	409	29
  	324	D	OD1	98	407	417	28
  	324	D	OD2	103	387	410	36
  	325	D	N	64	398	421	22
  	325	D	CA	59	388	431	23
  	325	D	C	43	388	430	19
  	325	D	O	36	398	430	15
  	325	D	CB	63	393	445	27
  	325	D	CG	64	381	455	35
  	325	D	OD1	54	375	458	39
  	325	D	OD2	76	378	458	38
  	326	L	N	39	375	429	17
  	326	L	CA	24	373	427	21
  	326	L	C	18	363	436	18
  	326	L	O	24	352	439	19
  	326	L	CB	22	367	412	22
  	326	L	CG	8	362	409	23
  	326	L	CD1	−1	374	409	22
  	326	L	CD2	8	356	395	24
  	327	V	N	6	365	441	21
  	327	V	CA	−1	356	449	22
  	327	V	C	−15	357	444	21
  	327	V	O	−21	367	441	18
  	327	V	CB	0	360	464	20
  	327	V	CG1	−12	365	470	27
  	327	V	CG2	5	348	472	21
  	328	V	N	−21	345	443	23
  	328	V	CA	−35	343	438	25
  	328	V	C	−43	335	448	24
  	328	V	O	−39	324	452	27
  	328	V	CB	−35	335	424	24
  	328	V	CG1	−50	334	420	23
  	328	V	CG2	−28	343	413	26
  	329	I	N	−55	341	451	27
  	329	I	CA	−65	334	460	26
  	329	I	C	−77	333	452	28
  	329	I	O	−82	342	445	26
  	329	I	CB	−67	342	473	27
  	329	I	CG1	−54	343	482	25
  	329	I	CG2	−79	336	481	21
  	329	I	CD1	−55	352	493	24
  	330	C	N	−83	321	452	30
  	330	C	CA	−95	318	444	32
  	330	C	C	−104	308	451	34
  	330	C	O	−101	303	462	33
  	330	C	CB	−90	312	430	29
  	330	C	SG	−81	296	432	31
  	331	E	N	−114	304	444	34
  	331	E	CA	−124	294	449	33
  	331	E	C	−120	281	445	32
  	331	E	O	−117	278	433	36
  	331	E	CB	−138	298	443	31
  	331	E	CG	−150	292	449	33
  	331	E	CD	−152	297	463	31
  	331	E	OE1	−156	309	465	28
  	331	E	OE2	−151	289	472	31
  	332	S	N	−118	272	454	32
  	332	S	CA	−113	258	452	33
  	332	S	C	−123	249	444	38
  	332	S	O	−136	251	446	40
  	332	S	CB	−109	251	464	33
  	332	S	OG	−105	238	462	30
  	333	A	N	−119	240	436	38
  	333	A	CA	−127	231	429	39
  	333	A	C	−122	216	431	40
  	333	A	O	−124	208	423	46
  	333	A	CB	−126	234	414	35
  	334	G	N	−116	214	443	37
  	334	G	CA	−111	201	446	36
  	334	G	C	−96	200	444	37
  	334	G	O	−91	206	434	39
  	335	V	N	−89	193	453	37
  	335	V	CA	−75	191	452	41
  	335	V	C	−69	187	438	42
  	335	V	O	−60	193	433	42
  	335	V	CB	−69	182	464	41
  	335	V	CG1	−77	169	464	44
  	335	V	CG2	−54	180	462	44
  	336	Q	N	−76	177	432	45
  	336	Q	CA	−71	171	419	45
  	336	Q	C	−74	181	408	44
  	336	Q	O	−66	182	398	41
  	336	Q	CB	−78	158	416	49
  	336	Q	CG	−74	147	426	53
  	336	Q	CD	−58	146	428	59
  	336	Q	OE1	−51	147	418	63
  	336	Q	NE2	−54	143	440	63
  	337	E	N	−85	188	409	40
  	337	E	CA	−88	198	399	39
  	337	E	C	−79	210	401	41
  	337	E	O	−74	216	391	40
  	337	E	CB	−103	202	400	38
  	337	E	CG	−108	211	388	43
  	337	E	CD	−105	206	374	46
  	337	E	OE1	−106	194	371	41
  	337	E	OE2	−101	214	365	49
  	338	D	N	−76	214	413	40
  	338	D	CA	−67	225	417	34
  	338	D	C	−53	223	411	31
  	338	D	O	−47	233	407	31
  	338	D	CB	−67	228	432	30
  	338	D	CG	−80	234	437	31
  	338	D	OD1	−89	238	429	34
  	338	D	OD2	−82	236	449	31
  	339	A	N	−48	211	411	29
  	339	A	CA	−35	208	406	30
  	339	A	C	−35	209	391	33
  	339	A	O	−26	214	384	35
  	339	A	CB	−31	194	410	30
  	340	A	N	−47	206	385	32
  	340	A	CA	−48	207	370	31
  	340	A	C	−49	221	366	29
  	340	A	O	−42	225	356	27
  	340	A	CB	−61	199	366	28
  	341	S	N	−56	230	373	28
  	341	S	CA	−58	244	370	29
  	341	S	C	−44	251	371	30
  	341	S	O	−42	261	363	29
  	341	S	CB	−68	250	379	28
  	341	S	OG	−80	244	377	34
  	342	L	N	−36	247	380	31
  	342	L	CA	−22	253	382	29
  	342	L	C	−13	250	371	27
  	342	L	O	−5	259	367	28
  	342	L	CB	−16	249	395	28
  	342	L	CG	−17	259	407	25
  	342	L	CD1	−7	255	418	22
  	342	L	CD2	−14	272	402	28
  	343	R	N	−14	238	366	26
  	343	R	CA	−5	234	354	29
  	343	R	C	−10	242	342	27
  	343	R	O	−1	246	334	26
  	343	R	CB	−7	219	351	31
  	343	R	CG	5	210	355	41
  	343	R	CD	2	195	353	47
  	343	R	NE	−5	193	341	58
  	343	R	CZ	−16	187	340	64
  	343	R	NH1	−22	182	351	67
  	343	R	NH2	−23	186	328	66
  	344	A	N	−23	245	341	27
  	344	A	CA	−28	253	330	24
  	344	A	C	−24	267	331	24
  	344	A	O	−20	274	321	24
  	344	A	CB	−43	252	329	23
  	345	F	N	−24	272	344	24
  	345	F	CA	−20	286	346	22
  	345	F	C	−5	288	343	20
  	345	F	O	−1	297	336	23
  	345	F	CB	−22	289	361	16
  	345	F	CG	−17	303	365	17
  	345	F	CD1	−4	305	370	17
  	345	F	CD2	−26	314	365	16
  	345	F	CE1	0	318	373	19
  	345	F	CE2	−22	327	368	15
  	345	F	CZ	−9	329	373	17
  	346	T	N	3	278	347	20
  	346	T	CA	17	279	345	23
  	346	T	C	20	278	330	23
  	346	T	O	28	286	325	24
  	346	T	CB	24	267	352	22
  	346	T	OG1	21	268	366	24
  	346	T	CG2	39	268	349	21
  	347	E	N	13	270	323	23
  	347	E	CA	14	268	308	21
  	347	E	C	11	281	301	20
  	347	E	O	17	285	292	22
  	347	E	CB	5	257	303	21
  	347	E	CG	11	243	307	26
  	347	E	CD	1	232	305	35
  	347	E	OE1	−10	234	301	38
  	347	E	OE2	5	220	308	40
  	348	A	N	1	288	307	17
  	348	A	CA	−2	301	301	17
  	348	A	C	7	311	303	18
  	348	A	O	11	318	294	21
  	348	A	CB	−16	305	306	17
  	349	M	N	12	311	316	21
  	349	M	CA	23	321	319	17
  	349	M	C	35	318	311	16
  	349	M	O	42	328	307	16
  	349	M	CB	27	319	334	20
  	349	M	CG	17	324	344	12
  	349	M	SD	14	344	343	22
  	349	M	CE	31	352	352	21
  	350	T	N	38	306	308	14
  	350	T	CA	50	302	300	21
  	350	T	C	48	308	285	24
  	350	T	O	58	314	280	21
  	350	T	CB	52	287	299	21
  	350	T	OG1	53	282	313	25
  	350	T	CG2	64	284	291	22
  	351	R	N	36	307	279	22
  	351	R	CA	34	312	266	20
  	351	R	C	36	327	265	18
  	351	R	O	39	332	255	20
  	351	R	CB	20	309	261	19
  	351	R	CG	17	295	257	19
  	351	R	CD	3	294	252	22
  	351	R	NE	−2	282	258	34
  	351	R	CZ	−12	281	267	30
  	351	R	NH1	−17	292	272	30
  	351	R	NH2	−15	269	272	33
  	352	Y	N	33	333	276	19
  	352	Y	CA	34	348	277	16
  	352	Y	C	48	352	281	16
  	352	Y	O	51	363	284	20
  	352	Y	CB	25	353	288	18
  	352	Y	CG	10	351	286	22
  	352	Y	CD1	5	351	273	21
  	352	Y	CD2	1	349	297	21
  	352	Y	CE1	−8	349	271	22
  	352	Y	CE2	−11	347	295	23
  	352	Y	CZ	−17	348	282	23
  	352	Y	OH	−30	347	281	24
  	353	S	N	57	342	281	21
  	353	S	CA	71	344	284	26
  	353	S	C	75	345	299	28
  	353	S	O	85	351	302	35
  	353	S	CB	78	354	276	21
  	353	S	OG	79	367	282	28
  	354	A	N	66	340	308	26
  	354	A	CA	69	341	322	26
  	354	A	C	70	327	328	27
  	354	A	O	62	323	337	26
  	354	A	CB	59	349	329	23
  	355	P	N	80	319	324	28
  	355	P	CA	81	305	330	27
  	355	P	C	84	306	344	29
  	355	P	O	89	316	350	27
  	355	P	CB	93	300	321	23
  	355	P	CG	101	312	320	26
  	355	P	CD	92	322	316	29
  	356	P	N	81	295	352	32
  	356	P	CA	83	294	366	32
  	356	P	C	97	289	370	33
  	356	P	O	104	283	363	35
  	356	P	CB	73	284	370	34
  	356	P	CG	73	274	359	31
  	356	P	CD	73	284	347	34
  	357	G	N	101	294	382	33
  	357	G	CA	114	289	388	36
  	357	G	C	110	277	395	40
  	357	G	O	114	266	392	41
  	358	D	N	102	279	406	43
  	358	D	CA	97	268	414	45
  	358	D	C	83	265	409	42
  	358	D	O	75	274	407	41
  	358	D	CB	97	271	429	49
  	358	D	CG	110	274	435	52
  	358	D	OD1	119	264	434	56
  	358	D	OD2	113	285	440	55
  	359	P	N	80	252	408	41
  	359	P	CA	66	248	403	41
  	359	P	C	56	253	413	38
  	359	P	O	57	251	425	40
  	359	P	CB	66	233	403	43
  	359	P	CG	81	230	400	42
  	359	P	CD	88	240	409	41
  	360	P	N	46	261	409	36
  	360	P	CA	35	266	418	33
  	360	P	C	29	254	426	34
  	360	P	O	29	243	421	35
  	360	P	CB	25	272	409	35
  	360	P	CG	33	276	396	35
  	360	P	CD	42	264	395	33
  	361	Q	N	24	257	438	37
  	361	Q	CA	18	247	446	36
  	361	Q	C	5	252	452	30
  	361	Q	O	5	262	459	27
  	361	Q	CB	28	242	457	43
  	361	Q	CG	25	230	464	57
  	361	Q	CD	35	226	474	64
  	361	Q	OE1	33	227	486	67
  	361	Q	NE2	47	222	469	67
  	362	P	N	−5	244	451	29
  	362	P	CA	−18	248	457	27
  	362	P	C	−17	247	472	25
  	362	P	O	−13	237	478	26
  	362	P	CB	−28	238	451	26
  	362	P	CG	−21	231	440	25
  	362	P	CD	−7	231	444	28
  	363	E	N	−22	258	479	25
  	363	E	CA	−21	258	493	27
  	363	E	C	−35	260	499	28
  	363	E	O	−43	268	494	25
  	363	E	CB	−11	269	499	28
  	363	E	CG	2	266	496	29
  	363	E	CD	8	254	505	33
  	363	E	OE1	1	249	514	33
  	363	E	OE2	20	250	503	33
  	364	Y	N	−38	253	510	31
  	364	Y	CA	−51	254	516	34
  	364	Y	C	−51	260	530	34
  	364	Y	O	−61	260	538	34
  	364	Y	CB	−59	240	516	35
  	364	Y	CG	−60	235	502	37
  	364	Y	CD1	−71	238	494	36
  	364	Y	CD2	−50	226	497	35
  	364	Y	CE1	−72	234	481	34
  	364	Y	CE2	−51	222	483	34
  	364	Y	CZ	−62	226	476	34
  	364	Y	OH	−62	222	462	38
  	365	D	N	−39	264	534	35
  	365	D	CA	−36	271	547	35
  	365	D	C	−30	284	544	33
  	365	D	O	−19	284	538	34
  	365	D	CB	−27	262	555	40
  	365	D	CG	−25	267	570	48
  	365	D	OD1	−28	279	573	50
  	365	D	OD2	−19	259	578	53
  	366	L	N	−37	295	547	32
  	366	L	CA	−32	308	544	34
  	366	L	C	−18	311	549	34
  	366	L	O	−9	316	542	34
  	366	L	CB	−41	319	549	32
  	366	L	CG	−37	333	547	34
  	366	L	CD1	−34	336	532	35
  	366	L	CD2	−48	343	552	33
  	367	E	N	−15	307	562	34
  	367	E	CA	−2	308	568	35
  	367	E	C	8	301	561	34
  	367	E	O	20	304	563	30
  	367	E	CB	−3	303	583	40
  	367	E	CG	−13	310	592	45
  	367	E	CD	−13	305	606	49
  	367	E	OE1	−2	302	611	51
  	367	E	OE2	−23	304	612	52
  	368	L	N	5	292	552	34
  	368	L	CA	15	284	545	33
  	368	L	C	19	290	531	32
  	368	L	O	26	284	524	32
  	368	L	CB	10	270	543	36
  	368	L	CG	9	263	556	36
  	368	L	CD1	5	248	554	37
  	368	L	CD2	22	263	563	37
  	369	I	N	13	302	528	31
  	369	I	CA	16	308	516	28
  	369	I	C	27	319	518	29
  	369	I	O	25	329	526	29
  	369	I	CB	4	314	509	26
  	369	I	CG1	−5	303	505	22
  	369	I	CG2	8	323	497	21
  	369	I	CD1	−18	308	499	21
  	370	T	N	38	318	511	27
  	370	T	CA	49	328	511	28
  	370	T	C	48	337	499	27
  	370	T	O	50	332	488	30
  	370	T	CB	63	322	512	29
  	370	T	OG1	64	314	525	27
  	370	T	CG2	74	332	512	24
  	371	S	N	45	350	501	31
  	371	S	CA	45	360	490	32
  	371	S	C	52	372	496	34
  	371	S	O	50	376	507	30
  	371	S	CB	30	364	487	34
  	371	S	OG	23	369	499	33
  	372	C	N	62	377	488	34
  	372	C	CA	70	388	491	35
  	372	C	C	80	384	503	33
  	372	C	O	84	392	511	31
  	372	C	CB	62	400	496	35
  	372	C	SG	55	410	482	34
  	373	S	N	84	371	502	33
  	373	S	CA	93	365	512	35
  	373	S	C	86	364	527	35
  	373	S	O	93	361	536	35
  	373	S	CB	106	372	513	34
  	373	S	OG	114	370	501	33
  	374	S	N	73	367	527	30
  	374	S	CA	66	368	540	27
  	374	S	C	55	358	540	27
  	374	S	O	53	350	530	26
  	374	S	CB	61	382	541	28
  	374	S	OG	71	392	539	36
  	375	N	N	47	358	551	26
  	375	N	CA	36	349	553	24
  	375	N	C	28	355	565	26
  	375	N	O	33	363	573	25
  	375	N	CB	40	334	556	25
  	375	N	CG	46	332	569	28
  	375	N	OD1	59	333	571	24
  	375	N	ND2	39	328	579	27
  	376	V	N	15	351	566	26
  	376	V	CA	6	355	576	24
  	376	V	C	8	345	588	23
  	376	V	O	10	334	585	22
  	376	V	CB	−8	356	571	27
  	376	V	CG1	−18	356	583	22
  	376	V	CG2	−11	368	562	23
  	377	S	N	7	351	600	23
  	377	S	CA	8	342	612	21
  	377	S	C	0	348	623	21
  	377	S	O	−5	359	621	21
  	377	S	CB	23	341	617	15
  	377	S	OG	25	328	624	17
  	378	V	N	−2	341	634	25
  	378	V	CA	−11	345	645	27
  	378	V	C	−4	346	659	24
  	378	V	O	4	338	662	23
  	378	V	CB	−23	335	646	25
  	378	V	CG1	−35	341	654	26
  	378	V	CG2	−27	330	633	28
  	379	A	N	−8	356	666	25
  	379	A	CA	−3	359	680	26
  	379	A	C	−16	363	687	29
  	379	A	O	−27	361	682	29
  	379	A	CB	6	370	680	22
  	380	H	N	−14	369	699	29
  	380	H	CA	−26	373	707	27
  	380	H	C	−22	386	714	28
  	380	H	O	−11	387	720	31
  	380	H	CB	−29	363	718	28
  	380	H	CG	−33	350	712	30
  	380	H	ND1	−46	345	711	30
  	380	H	CD2	−25	339	708	30
  	380	H	CE1	−46	333	706	31
  	380	H	NE2	−33	329	704	34
  	381	D	N	−30	396	713	27
  	381	D	CA	−27	409	720	29
  	381	D	C	−29	409	735	31
  	381	D	O	−32	398	740	32
  	381	D	CB	−36	420	714	32
  	381	D	CG	−51	419	717	37
  	381	D	CD1	−55	409	722	31
  	381	D	OD2	−58	429	714	43
  	382	A	N	−28	420	742	34
  	382	A	CA	−30	421	756	37
  	382	A	C	−43	413	760	38
  	382	A	O	−42	404	768	40
  	382	A	CB	−31	435	760	35
  	383	S	N	−54	417	754	38
  	383	S	CA	−67	411	757	39
  	383	S	C	−69	396	753	39
  	383	S	O	−80	391	755	44
  	383	S	CB	−78	419	750	36
  	383	S	OG	−77	432	753	40
  	384	G	N	−59	389	748	37
  	384	G	CA	−61	375	745	32
  	384	G	C	−66	373	731	32
  	384	G	O	−66	361	726	34
  	385	K	N	−71	383	724	33
  	385	K	CA	−77	382	711	35
  	385	K	C	−67	377	701	36
  	385	K	O	−55	381	701	36
  	385	K	CB	−83	395	706	34
  	385	K	CG	−88	395	692	38
  	385	K	CD	−95	409	687	37
  	385	K	CE	−85	421	689	38
  	385	K	NZ	−92	433	685	36
  	386	R	N	−71	369	692	37
  	386	R	CA	−62	364	681	39
  	386	R	C	−60	375	671	39
  	386	R	O	−69	381	666	40
  	386	R	CB	−68	352	674	38
  	386	R	CG	−67	339	682	43
  	386	R	CD	−75	327	676	45
  	386	R	NE	−73	326	661	47
  	386	R	CZ	−64	318	655	46
  	386	R	NH1	−56	310	663	44
  	386	R	NH2	−63	318	642	46
  	387	V	N	−47	377	668	38
  	387	V	CA	−43	388	658	37
  	387	V	C	−34	383	647	35
  	387	V	O	−25	375	650	36
  	387	V	CB	−38	401	666	36
  	387	V	CG1	−28	397	676	37
  	387	V	CG2	−32	411	656	38
  	388	Y	N	−36	386	635	34
  	388	Y	CA	−28	382	624	30
  	388	Y	C	−18	393	621	29
  	388	Y	O	−21	405	622	31
  	388	Y	CB	−36	380	611	29
  	388	Y	CG	−47	369	612	23
  	388	Y	CD1	−44	356	611	23
  	388	Y	CD2	−60	372	617	26
  	388	Y	CE1	−53	346	613	32
  	388	Y	CE2	−69	362	619	30
  	388	Y	CZ	−66	349	617	32
  	388	Y	OH	−75	339	620	39
  	389	Y	N	−6	389	617	28
  	389	Y	CA	4	398	615	23
  	389	Y	C	14	392	604	20
  	389	Y	O	14	380	601	18
  	389	Y	CB	12	401	628	20
  	389	Y	CG	20	390	633	19
  	389	Y	CD1	14	379	640	18
  	389	Y	CD2	34	389	631	20
  	389	Y	CE1	21	368	644	15
  	389	Y	CE2	41	378	635	14
  	389	Y	CZ	34	367	641	14
  	389	Y	OH	41	356	644	18
  	390	L	N	22	400	598	22
  	390	L	CA	32	396	588	20
  	390	L	C	46	392	594	21
  	390	L	O	52	400	601	19
  	390	L	CB	33	407	578	21
  	390	L	CG	39	404	564	21
  	390	L	CD1	29	394	557	20
  	390	L	CD2	40	416	556	23
  	391	T	N	51	381	589	18
  	391	T	CA	64	376	594	19
  	391	T	C	71	370	582	21
  	391	T	O	66	371	571	23
  	391	T	CB	62	366	606	18
  	391	T	OG1	76	363	610	20
  	391	T	CG2	55	353	601	15
  	392	R	N	83	365	584	20
  	392	R	CA	91	358	574	20
  	392	R	C	102	350	581	22
  	392	R	O	105	352	593	24
  	392	R	CB	98	369	565	21
  	392	R	CG	107	379	573	18
  	392	R	CD	117	385	563	18
  	392	R	NE	126	375	557	19
  	392	R	CZ	131	377	545	16
  	392	R	NH1	130	388	539	20
  	392	R	NH2	138	367	540	13
  	393	D	N	109	342	574	20
  	393	D	CA	120	334	579	24
  	393	D	C	131	345	582	25
  	393	D	O	134	353	574	26
  	393	D	CB	125	325	568	25
  	393	D	CG	136	315	573	25
  	393	D	OD1	147	320	574	28
  	393	D	OD2	134	303	574	27
  	394	P	N	137	344	594	25
  	394	P	CA	147	355	597	24
  	394	P	C	162	353	593	21
  	394	P	O	170	360	597	19
  	394	P	CB	145	356	613	21
  	394	P	CG	143	342	617	22
  	394	P	CD	135	335	606	21
  	395	T	N	164	342	585	22
  	395	T	CA	178	339	581	20
  	395	T	C	185	351	574	21
  	395	T	O	196	354	578	22
  	395	T	CB	179	327	572	20
  	395	T	OG1	173	315	580	24
  	395	T	CG2	193	323	568	19
  	396	T	N	179	356	563	18
  	396	T	CA	185	367	556	20
  	396	T	C	186	380	565	19
  	396	T	O	196	386	565	17
  	396	T	CB	179	369	542	20
  	396	T	OG1	180	358	534	20
  	396	T	CG2	186	381	535	16
  	397	P	N	175	383	572	18
  	397	P	CA	176	395	581	17
  	397	P	C	187	394	591	16
  	397	P	O	194	404	594	18
  	397	P	CB	162	395	587	19
  	397	P	CG	153	391	576	14
  	397	P	CD	161	379	571	17
  	398	L	N	189	382	597	18
  	398	L	CA	199	380	607	20
  	398	L	C	213	380	601	20
  	398	L	O	223	385	607	20
  	398	L	CB	196	367	615	20
  	398	L	CG	184	368	625	19
  	398	L	CD1	182	354	631	19
  	398	L	CD2	186	378	635	20
  	399	A	N	215	373	589	19
  	399	A	CA	228	373	583	16
  	399	A	C	233	387	580	15
  	399	A	O	244	390	581	14
  	399	A	CB	227	365	570	16
  	400	R	N	223	396	575	15
  	400	R	CA	227	410	572	15
  	400	R	C	229	418	585	16
  	400	R	O	237	428	584	14
  	400	R	CB	215	417	564	14
  	400	R	CG	212	408	552	17
  	400	R	CD	203	415	541	19
  	400	R	NE	205	407	529	22
  	400	R	CZ	199	410	517	22
  	400	R	NH1	190	420	516	26
  	400	R	NH2	201	402	507	21
  	401	A	N	222	415	596	19
  	401	A	CA	224	422	608	19
  	401	A	C	239	419	613	18
  	401	A	O	246	428	618	19
  	401	A	CB	215	417	619	17
  	402	A	N	243	406	611	18
  	402	A	CA	257	403	615	18
  	402	A	C	267	411	607	20
  	402	A	O	276	417	613	20
  	402	A	CB	260	388	612	15
  	403	W	N	264	413	594	15
  	403	W	CA	273	421	586	19
  	403	W	C	274	435	590	19
  	403	W	O	284	441	591	17
  	403	W	CB	269	420	571	19
  	403	W	CG	280	425	561	20
  	403	W	CD1	283	438	559	19
  	403	W	CD2	289	417	553	19
  	403	W	NE1	294	439	550	19
  	403	W	CE2	297	426	546	19
  	403	W	CE3	290	403	551	19
  	403	W	CZ2	307	421	537	21
  	403	W	CZ3	300	398	543	23
  	403	W	CH2	308	407	536	17
  	404	E	N	262	441	593	20
  	404	E	CA	260	455	597	18
  	404	E	C	265	458	611	17
  	404	E	O	268	469	615	20
  	404	E	CB	246	460	595	19
  	404	E	CG	242	461	581	18
  	404	E	CD	227	460	578	26
  	404	E	OE1	219	459	587	25
  	404	E	OE2	223	461	566	23
  	405	T	N	267	447	619	19
  	405	T	CA	273	448	633	22
  	405	T	C	287	453	632	23
  	405	T	O	291	462	639	27
  	405	T	CB	272	435	640	21
  	405	T	OG1	258	432	643	20
  	405	T	CG2	279	435	654	17
  	406	A	N	295	448	622	22
  	406	A	CA	309	451	621	23
  	406	A	C	313	461	609	25
  	406	A	O	324	465	608	25
  	406	A	CB	317	438	619	22
  	407	R	N	303	464	601	26
  	407	R	CA	306	473	589	25
  	407	R	C	294	483	587	25
  	407	R	O	283	479	588	30
  	407	R	CB	306	465	576	26
  	407	R	CG	319	458	573	27
  	407	R	CD	329	469	568	32
  	407	R	NE	342	463	565	34
  	407	R	CZ	351	458	573	38
  	407	R	NH1	349	459	586	36
  	407	R	NH2	361	451	568	36
  	408	H	N	298	495	584	29
  	408	H	CA	287	505	582	34
  	408	H	C	283	503	567	34
  	408	H	O	292	502	559	37
  	408	H	CB	293	519	585	38
  	408	H	CG	295	522	599	46
  	408	H	ND1	307	527	604	49
  	408	H	CD2	287	520	610	48
  	408	H	CE1	306	528	617	51
  	408	H	NE2	294	524	621	50
  	409	T	N	270	502	565	33
  	409	T	CA	265	501	551	29
  	409	T	C	257	513	547	26
  	409	T	O	253	521	555	24
  	409	T	CB	257	487	550	25
  	409	T	OG1	247	487	560	27
  	409	T	CG2	267	475	550	24
  	410	P	N	255	514	533	29
  	410	P	CA	247	525	528	27
  	410	P	C	232	523	531	25
  	410	P	O	224	533	532	27
  	410	P	CB	250	525	513	28
  	410	P	CG	262	517	512	30
  	410	P	CD	261	506	522	32
  	411	V	N	228	511	533	26
  	411	V	CA	214	508	536	29
  	411	V	C	214	498	548	27
  	411	V	O	220	487	548	30
  	411	V	CB	207	501	525	31
  	411	V	CG1	192	498	529	28
  	411	V	CG2	207	510	512	31
  	412	N	N	208	503	559	26
  	412	N	CA	207	495	572	21
  	412	N	C	195	487	572	18
  	412	N	O	184	491	575	22
  	412	N	CB	206	505	584	18
  	412	N	CG	219	513	585	18
  	412	N	OD1	228	509	591	24
  	412	N	ND2	219	525	578	21
  	413	S	N	197	474	568	18
  	413	S	CA	186	465	567	22
  	413	S	C	179	462	581	23
  	413	S	O	167	459	581	22
  	413	S	CB	189	451	560	20
  	413	S	OG	198	443	568	23
  	414	W	N	187	462	592	21
  	414	W	CA	182	459	605	18
  	414	W	C	171	470	609	18
  	414	W	O	161	466	615	20
  	414	W	CB	193	459	615	16
  	414	W	CG	200	473	618	16
  	414	W	CD1	212	477	612	15
  	414	W	CD2	196	483	627	18
  	414	W	NE1	215	490	617	17
  	414	W	CE2	205	494	626	19
  	414	W	CE3	185	485	635	20
  	414	W	CZ2	204	506	633	17
  	414	W	CZ3	183	497	642	19
  	414	W	CH2	193	507	641	21
  	415	L	N	173	482	605	15
  	415	L	CA	163	492	608	18
  	415	L	C	151	491	599	21
  	415	L	O	140	493	604	22
  	415	L	CB	169	506	606	16
  	415	L	CG	161	519	608	18
  	415	L	CD1	154	519	621	18
  	415	L	CD2	170	531	607	16
  	416	G	N	153	487	586	21
  	416	G	CA	141	485	577	16
  	416	G	C	133	473	583	18
  	416	G	O	121	473	583	18
  	417	N	N	140	463	587	16
  	417	N	CA	134	451	592	19
  	417	N	C	127	453	606	21
  	417	N	O	116	447	608	21
  	417	N	CB	144	440	594	17
  	417	N	CG	146	432	580	23
  	417	N	OD1	137	432	572	23
  	417	N	ND2	158	427	578	20
  	418	I	N	132	462	614	18
  	418	I	CA	125	464	627	21
  	418	I	C	112	472	623	23
  	418	I	O	101	468	628	23
  	418	I	CB	133	473	636	23
  	418	I	CG1	144	465	643	20
  	418	I	CG2	125	480	647	22
  	418	I	CD1	154	474	652	19
  	419	I	N	112	481	614	20
  	419	I	CA	100	489	610	23
  	419	I	C	90	480	604	23
  	419	I	O	78	480	608	23
  	419	I	CB	104	501	600	20
  	419	I	CG1	112	511	608	17
  	419	I	CG2	91	507	595	18
  	419	I	CD1	118	522	599	19
  	420	M	N	94	472	594	21
  	420	M	CA	84	464	587	21
  	420	M	C	79	452	595	21
  	420	M	O	68	448	593	18
  	420	M	CB	91	459	574	22
  	420	M	CG	94	471	564	25
  	420	M	SD	77	481	559	35
  	420	M	CE	70	467	545	28
  	421	Y	N	88	446	603	21
  	421	Y	CA	84	434	610	17
  	421	Y	C	84	436	626	17
  	421	Y	O	86	427	633	19
  	421	Y	CB	94	422	607	16
  	421	Y	CG	93	418	592	19
  	421	Y	CD1	83	410	588	17
  	421	Y	CD2	102	422	583	20
  	421	Y	CE1	82	406	575	24
  	421	Y	CE2	102	419	570	20
  	421	Y	CZ	91	410	566	26
  	421	Y	OH	90	407	552	24
  	422	A	N	81	448	630	17
  	422	A	CA	80	451	644	20
  	422	A	C	72	441	653	24
  	422	A	O	76	438	664	29
  	422	A	CB	75	465	646	14
  	423	P	N	61	436	648	25
  	423	P	CA	53	426	656	23
  	423	P	C	59	412	657	22
  	423	P	O	54	404	666	22
  	423	P	CB	39	426	648	24
  	423	P	CG	38	439	642	23
  	423	P	CD	52	441	636	21
  	424	T	N	69	409	649	20
  	424	T	CA	75	396	650	20
  	424	T	C	83	392	662	21
  	424	T	O	89	401	668	23
  	424	T	CB	83	392	637	22
  	424	T	OG1	95	401	637	22
  	424	T	CG2	75	394	624	16
  	425	L	N	83	380	665	21
  	425	L	CA	91	374	677	22
  	425	L	C	106	377	675	22
  	425	L	O	112	384	684	18
  	425	L	CB	88	359	677	22
  	425	L	CG	93	349	687	30
  	425	L	CD1	87	352	701	31
  	425	L	CD2	88	335	683	28
  	426	W	N	111	375	663	22
  	426	W	CA	125	377	660	19
  	426	W	C	130	391	659	20
  	426	W	O	141	395	664	20
  	426	W	CB	129	368	647	22
  	426	W	CG	120	372	635	25
  	426	W	CD1	108	366	631	25
  	426	W	CD2	123	382	625	23
  	426	W	NE1	103	372	620	20
  	426	W	CE2	112	382	616	24
  	426	W	CE3	133	392	624	19
  	426	W	CZ2	111	391	605	21
  	426	W	CZ3	133	400	613	19
  	426	W	CH2	122	400	604	24
  	427	A	N	122	400	654	16
  	427	A	CA	126	414	653	16
  	427	A	C	125	421	667	18
  	427	A	O	133	430	669	18
  	427	A	CB	117	422	643	19
  	428	R	N	116	417	675	19
  	428	R	CA	115	422	689	19
  	428	R	C	126	418	698	15
  	428	R	O	133	426	704	17
  	428	R	CB	101	419	694	13
  	428	R	CG	90	427	688	17
  	428	R	CD	76	422	692	21
  	428	R	NE	71	428	704	24
  	428	R	CZ	63	423	713	26
  	428	R	NH1	58	411	710	20
  	428	R	NH2	59	429	724	20
  	429	M	N	128	405	699	18
  	429	M	CA	138	399	708	20
  	429	M	C	152	400	704	20
  	429	M	O	161	401	712	23
  	429	M	CB	134	385	711	17
  	429	M	CG	120	383	717	23
  	429	M	SD	115	365	723	29
  	429	M	CE	99	369	734	39
  	430	I	N	155	398	691	19
  	430	I	CA	169	399	686	18
  	430	I	C	173	412	680	18
  	430	I	O	182	419	685	16
  	430	I	CB	172	387	677	18
  	430	I	CG1	168	374	684	17
  	430	I	CG2	187	387	673	15
  	430	I	CD1	169	362	675	20
  	431	L	N	167	416	669	18
  	431	L	CA	170	429	663	16
  	431	L	C	170	441	672	18
  	431	L	O	181	448	673	16
  	431	L	CB	162	431	650	16
  	431	L	CG	164	422	638	17
  	431	L	CD1	156	427	626	12
  	431	L	CD2	179	420	635	16
  	432	M	N	159	444	678	16
  	432	M	CA	158	455	687	17
  	432	M	C	168	455	699	14
  	432	M	O	174	465	702	17
  	432	M	CB	144	457	692	19
  	432	M	CG	133	459	682	24
  	432	M	SD	115	462	690	25
  	432	M	CE	116	451	707	40
  	433	T	N	168	443	705	16
  	433	T	CA	178	442	717	16
  	433	T	C	192	444	712	17
  	433	T	O	199	453	718	19
  	433	T	CB	176	428	722	19
  	433	T	OG1	162	425	725	22
  	433	T	CG2	184	426	735	17
  	434	H	N	197	437	702	16
  	434	H	CA	210	438	698	18
  	434	H	C	214	453	694	17
  	434	H	O	223	459	699	18
  	434	H	CB	213	429	686	20
  	434	H	CG	227	429	680	24
  	434	H	ND1	237	423	687	24
  	434	H	CD2	232	433	669	20
  	434	H	CE1	248	424	680	26
  	434	H	NE2	245	430	668	22
  	435	F	N	207	458	684	19
  	435	F	CA	211	471	679	14
  	435	F	C	208	483	689	17
  	435	F	O	216	492	688	14
  	435	F	CB	204	474	665	16
  	435	F	CG	210	466	654	16
  	435	F	CD1	223	469	649	14
  	435	F	CD2	204	454	649	15
  	435	F	CE1	229	461	640	16
  	435	F	CE2	210	446	640	15
  	435	F	CZ	223	449	635	12
  	436	F	N	198	482	697	19
  	436	F	CA	196	493	707	18
  	436	F	C	208	492	717	16
  	436	F	O	212	502	722	17
  	436	F	CB	182	493	713	16
  	436	F	CG	173	502	706	15
  	436	F	CD1	165	497	696	16
  	436	F	CD2	171	515	710	15
  	436	F	CE1	156	506	689	11
  	436	F	CE2	163	524	704	16
  	436	F	CZ	155	519	693	10
  	437	S	N	214	480	719	18
  	437	S	CA	225	478	728	21
  	437	S	C	237	486	722	20
  	437	S	O	243	495	729	20
  	437	S	CB	229	464	729	17
  	437	S	OG	239	461	739	22
  	438	I	N	240	484	709	23
  	438	I	CA	251	491	702	23
  	438	I	C	249	506	701	23
  	438	I	O	258	514	703	27
  	438	I	CB	253	486	688	22
  	438	I	CG1	257	471	687	19
  	438	I	CG2	264	494	681	29
  	438	I	CD1	255	465	674	17
  	439	L	N	237	510	698	23
  	439	L	CA	234	525	697	24
  	439	L	C	236	532	710	24
  	439	L	O	240	544	710	23
  	439	L	CB	220	527	692	28
  	439	L	CG	215	522	679	31
  	439	L	CD1	200	524	677	27
  	439	L	CD2	223	529	667	25
  	440	L	N	233	526	722	23
  	440	L	CA	234	531	735	23
  	440	L	C	249	534	738	21
  	440	L	O	252	545	742	21
  	440	L	CB	229	521	745	23
  	440	L	CG	214	522	750	20
  	440	L	CD1	210	510	756	23
  	440	L	CD2	213	534	758	21
  	441	A	N	257	524	736	23
  	441	A	CA	271	524	739	25
  	441	A	C	279	535	731	27
  	441	A	O	288	541	737	31
  	441	A	CB	278	510	735	23
  	442	Q	N	274	538	719	26
  	442	Q	CA	280	549	711	27
  	442	Q	C	273	562	712	30
  	442	Q	O	277	572	705	30
  	442	Q	CB	281	544	696	27
  	442	Q	CG	286	530	694	22
  	442	Q	CD	300	529	700	26
  	442	Q	OE1	308	539	701	28
  	442	Q	NE2	304	517	703	23
  	443	E	N	262	562	720	35
  	443	E	CA	254	574	721	37
  	443	E	C	249	579	708	35
  	443	E	O	250	591	705	35
  	443	E	CB	261	585	729	42
  	443	E	CG	259	583	745	52
  	443	E	CD	269	591	753	58
  	443	E	OE1	269	604	751	62
  	443	E	OE2	276	586	762	60
  	444	Q	N	244	570	699	33
  	444	Q	CA	239	573	686	33
  	444	Q	C	224	570	684	35
  	444	Q	O	220	567	672	38
  	444	Q	CB	248	566	676	35
  	444	Q	CG	262	573	674	33
  	444	Q	CD	271	565	665	38
  	444	Q	OE1	268	553	661	35
  	444	Q	NE2	283	570	663	34
  	445	L	N	216	571	694	31
  	445	L	CA	202	569	693	31
  	445	L	C	195	580	684	30
  	445	L	O	185	577	678	31
  	445	L	CB	196	569	706	32
  	445	L	CG	189	556	711	33
  	445	L	CD1	197	543	708	28
  	445	L	CD2	187	557	726	36
  	446	E	N	201	592	684	28
  	446	E	CA	195	603	676	31
  	446	E	C	202	605	663	29
  	446	E	O	199	615	656	28
  	446	E	CB	195	616	684	39
  	446	E	CG	203	615	698	51
  	446	E	CD	218	616	696	56
  	446	E	OE1	224	606	692	53
  	446	E	OE2	224	626	700	60
  	447	K	N	210	596	659	28
  	447	K	CA	217	597	646	29
  	447	K	C	208	591	635	26
  	447	K	O	205	579	635	25
  	447	K	CB	230	589	647	28
  	447	K	CG	240	592	635	32
  	447	K	CD	250	581	635	34
  	447	K	CE	259	583	623	36
  	447	K	NZ	268	571	622	42
  	448	A	N	204	599	625	24
  	448	A	CA	195	594	614	24
  	448	A	C	203	584	606	23
  	448	A	O	215	586	603	25
  	448	A	CB	191	606	606	22
  	449	L	N	197	573	603	24
  	449	L	CA	203	562	595	26
  	449	L	C	194	560	583	27
  	449	L	O	182	561	583	28
  	449	L	CB	204	549	603	24
  	449	L	CG	214	548	614	21
  	449	L	CD1	213	534	620	17
  	449	L	CD2	228	550	609	21
  	450	D	N	201	556	571	26
  	450	D	CA	193	553	559	25
  	450	D	C	189	539	559	23
  	450	D	O	196	530	561	22
  	450	D	CB	202	556	546	29
  	450	D	CG	205	570	544	30
  	450	D	OD1	196	579	547	32
  	450	D	OD2	216	573	539	34
  	451	C	N	176	537	555	23
  	451	C	CA	170	524	554	24
  	451	C	C	161	524	542	22
  	451	C	O	159	535	536	21
  	451	C	CB	162	520	566	28
  	451	C	SG	149	531	571	30
  	452	Q	N	156	513	538	22
  	452	Q	CA	147	513	526	24
  	452	Q	C	133	506	529	22
  	452	Q	O	133	496	536	20
  	452	Q	CB	154	506	514	22
  	452	Q	CG	165	515	509	30
  	452	Q	CD	170	511	496	36
  	452	Q	OE1	169	499	492	35
  	452	Q	NE2	176	521	488	34
  	453	I	N	123	512	524	22
  	453	I	CA	109	506	525	21
  	453	I	C	103	506	511	19
  	453	I	O	101	517	505	19
  	453	I	CB	101	516	534	21
  	453	I	CG1	107	515	549	20
  	453	I	CG2	86	512	534	22
  	453	I	CD1	103	527	557	22
  	454	Y	N	100	494	506	22
  	454	Y	CA	95	492	492	25
  	454	Y	C	103	499	482	26
  	454	Y	O	99	505	472	24
  	454	Y	CB	80	497	491	24
  	454	Y	CG	69	489	498	21
  	454	Y	CD1	72	476	502	20
  	454	Y	CD2	57	494	501	22
  	454	Y	CE1	62	468	509	28
  	454	Y	CE2	47	487	508	23
  	454	Y	CZ	50	474	512	27
  	454	Y	OH	40	467	519	25
  	455	G	N	117	497	484	26
  	455	G	CA	126	503	474	20
  	455	G	C	130	517	476	18
  	455	G	O	140	522	470	24
  	456	A	N	122	525	483	19
  	456	A	CA	125	539	485	18
  	456	A	C	134	541	497	20
  	456	A	O	133	534	507	16
  	456	A	CB	112	548	486	17
  	457	C	N	143	551	497	19
  	457	C	CA	152	554	507	23
  	457	C	C	147	564	517	20
  	457	C	O	143	576	513	20
  	457	C	CB	166	557	502	26
  	457	C	SG	178	560	516	39
  	458	Y	N	148	561	530	22
  	458	Y	CA	144	570	541	19
  	458	Y	C	155	571	551	20
  	458	Y	O	162	562	554	21
  	458	Y	CB	131	564	548	20
  	458	Y	CG	119	563	539	20
  	458	Y	CD1	117	552	532	21
  	458	Y	CD2	110	574	539	20
  	458	Y	CE1	105	550	524	24
  	458	Y	CE2	99	573	531	25
  	458	Y	CZ	96	561	523	27
  	458	Y	OH	85	560	515	34
  	459	S	N	156	583	556	20
  	459	S	CA	166	586	567	22
  	459	S	C	157	587	579	23
  	459	S	O	149	595	580	24
  	459	S	CB	173	600	564	20
  	459	S	OG	182	603	574	30
  	460	I	N	160	578	589	21
  	460	I	CA	152	577	601	23
  	460	I	C	161	576	614	24
  	460	I	O	171	569	614	24
  	460	I	CB	143	564	600	21
  	460	I	CG1	132	567	590	19
  	460	I	CG2	137	561	614	18
  	460	I	CD1	124	555	586	16
  	461	E	N	157	584	624	24
  	461	E	CA	163	584	637	26
  	461	E	C	158	572	645	25
  	461	E	O	146	571	647	23
  	461	E	CB	161	596	645	27
  	461	E	CG	164	609	638	32
  	461	E	CD	166	621	648	35
  	461	E	OE1	162	620	660	38
  	461	E	OE2	173	631	644	39
  	462	P	N	167	563	651	24
  	462	P	CA	162	552	659	24
  	462	P	C	153	555	671	25
  	462	P	O	144	547	674	22
  	462	P	CB	175	545	663	20
  	462	P	CG	184	547	651	17
  	462	P	CD	181	562	648	19
  	463	L	N	154	567	676	25
  	463	L	CA	146	572	687	28
  	463	L	C	131	573	683	30
  	463	L	O	122	573	692	30
  	463	L	CB	151	585	693	27
  	463	L	CG	163	586	702	31
  	463	L	CD1	166	600	707	31
  	463	L	CD2	162	577	714	27
  	464	D	N	129	574	670	30
  	464	D	CA	115	576	665	26
  	464	D	C	107	563	663	25
  	464	D	O	95	563	660	24
  	464	D	CB	115	583	652	27
  	464	D	CG	117	598	653	27
  	464	D	OD1	111	604	662	29
  	464	D	OD2	125	604	645	35
  	465	L	N	114	551	665	21
  	465	L	CA	108	538	663	21
  	465	L	C	95	536	670	24
  	465	L	O	86	530	665	25
  	465	L	CB	118	527	665	20
  	465	L	CG	129	525	654	25
  	465	L	CD1	140	516	659	18
  	465	L	CD2	122	520	642	22
  	466	P	N	94	540	683	26
  	466	P	CA	81	538	691	25
  	466	P	C	69	544	683	23
  	466	P	O	59	537	681	23
  	466	P	CB	84	545	704	24
  	466	P	CG	98	543	706	25
  	466	P	CD	104	546	692	26
  	467	Q	N	70	556	679	22
  	467	Q	CA	60	563	672	26
  	467	Q	C	57	557	658	29
  	467	Q	O	46	554	654	29
  	467	Q	CB	63	578	670	26
  	467	Q	CG	64	585	683	39
  	467	Q	CD	79	590	685	45
  	467	Q	OE1	81	602	682	51
  	467	Q	NE2	88	581	689	44
  	468	I	N	68	554	650	27
  	468	I	CA	67	548	637	25
  	468	I	C	59	535	638	26
  	468	I	O	50	532	630	29
  	468	I	CB	81	546	630	22
  	468	I	CG1	88	559	628	21
  	468	I	CG2	79	539	617	18
  	468	I	CD1	102	558	624	20
  	469	I	N	63	527	648	23
  	469	I	CA	57	514	650	21
  	469	I	C	42	515	653	23
  	469	I	O	34	508	648	22
  	469	I	CB	64	505	660	22
  	469	I	CG1	78	502	655	20
  	469	I	CG2	57	492	662	21
  	469	I	CD1	87	494	664	18
  	470	E	N	38	524	662	25
  	470	E	CA	25	526	666	28
  	470	E	C	16	530	654	26
  	470	E	O	5	525	652	28
  	470	E	CB	23	537	677	29
  	470	E	CG	9	538	683	31
  	470	E	CD	6	551	691	32
  	470	E	OE1	15	556	698	28
  	470	E	OE2	−5	555	691	31
  	471	R	N	21	540	647	27
  	471	R	CA	14	545	635	27
  	471	R	C	11	534	624	28
  	471	R	O	1	535	617	30
  	471	R	CB	21	557	629	25
  	471	R	CG	21	570	637	30
  	471	R	CD	8	577	635	32
  	471	R	NE	4	579	621	33
  	471	R	CZ	7	589	614	34
  	471	R	NH1	14	600	619	32
  	471	R	NH2	4	590	601	36
  	472	L	N	21	525	622	28
  	472	L	CA	19	515	612	26
  	472	L	C	13	501	617	27
  	472	L	O	7	494	609	28
  	472	L	CB	33	510	607	25
  	472	L	CG	44	520	603	26
  	472	L	CD1	54	512	595	25
  	472	L	CD2	39	532	595	26
  	473	H	N	16	498	629	27
  	473	H	CA	11	485	635	25
  	473	H	C	2	486	646	25
  	473	H	O	−4	477	650	24
  	473	H	CB	23	476	639	23
  	473	H	CG	33	474	628	22
  	473	H	ND1	32	464	619	21
  	473	H	CD2	45	480	626	21
  	473	H	CE1	43	464	611	20
  	473	H	NE2	51	474	615	19
  	474	G	N	1	498	652	25
  	474	G	CA	−7	501	663	29
  	474	G	C	0	497	676	32
  	474	G	O	10	491	676	32
  	475	L	N	−7	499	687	32
  	475	L	CA	−1	496	700	27
  	475	L	C	0	481	703	25
  	475	L	O	9	477	711	26
  	475	L	CB	−9	502	712	26
  	475	L	CG	−8	517	713	25
  	475	L	CD1	−18	522	723	28
  	475	L	CD2	6	520	717	27
  	476	S	N	−7	472	696	24
  	476	S	CA	−6	458	698	25
  	476	S	C	7	452	694	28
  	476	S	O	11	442	699	29
  	476	S	CB	−17	450	690	25
  	476	S	OG	−15	453	676	30
  	477	A	N	14	460	686	28
  	477	A	CA	28	456	682	26
  	477	A	C	37	455	694	25
  	477	A	O	47	447	694	28
  	477	A	CB	33	465	672	24
  	478	F	N	34	463	705	23
  	478	F	CA	42	463	717	25
  	478	F	C	37	452	727	27
  	478	F	O	43	450	737	30
  	478	F	CB	41	476	723	20
  	478	F	CG	45	488	714	23
  	478	F	CD1	57	486	706	20
  	478	F	CD2	38	499	713	19
  	478	F	CE1	61	496	698	15
  	478	F	CE2	42	510	705	19
  	478	F	CZ	54	508	697	14
  	479	S	N	26	445	724	28
  	479	S	CA	20	435	733	28
  	479	S	C	17	421	729	26
  	479	S	O	11	413	736	25
  	479	S	CB	7	441	740	29
  	479	S	OG	3	453	734	35
  	480	L	N	21	418	717	26
  	480	L	CA	18	405	712	26
  	480	L	C	25	394	719	26
  	480	L	O	36	395	724	28
  	480	L	CB	20	403	697	27
  	480	L	CG	13	413	688	28
  	480	L	CD1	16	410	673	26
  	480	L	CD2	−1	412	690	28
  	481	H	N	18	382	721	24
  	481	H	CA	23	371	728	27
  	481	H	C	17	358	723	27
  	481	H	O	8	359	714	27
  	481	H	CB	21	372	743	27
  	481	H	CG	7	372	747	26
  	481	H	ND1	0	361	751	25
  	481	H	CD2	−1	383	749	27
  	481	H	CE1	−12	364	754	21
  	481	H	NE2	−13	377	753	22
  	482	S	N	21	347	728	30
  	482	S	CA	15	334	724	31
  	482	S	C	16	333	709	33
  	482	S	O	5	333	702	33
  	482	S	CB	1	332	730	33
  	482	S	OG	1	331	744	34
  	483	Y	N	28	332	704	31
  	483	Y	CA	30	331	690	26
  	483	Y	C	28	316	686	27
  	483	Y	O	29	308	695	28
  	483	Y	CB	45	335	687	24
  	483	Y	CG	47	350	687	20
  	483	Y	CD1	45	358	676	18
  	483	Y	CD2	52	356	699	16
  	483	Y	CE1	47	371	676	15
  	483	Y	CE2	54	370	699	16
  	483	Y	CZ	51	377	688	15
  	483	Y	OH	54	390	688	16
  	484	S	N	25	314	674	26
  	484	S	CA	22	300	669	28
  	484	S	C	34	291	670	29
  	484	S	O	45	296	668	32
  	484	S	CB	16	300	655	29
  	484	S	OG	26	302	645	28
  	485	P	N	33	278	673	29
  	485	P	CA	43	268	674	29
  	485	P	C	52	268	661	29
  	485	P	O	64	267	662	28
  	485	P	CB	36	255	676	28
  	485	P	CG	24	259	684	32
  	485	P	CD	20	272	677	31
  	486	G	N	45	270	650	29
  	486	G	CA	52	270	637	26
  	486	G	C	61	281	636	25
  	486	G	O	73	279	632	28
  	487	E	N	57	293	640	22
  	487	E	CA	66	305	640	23
  	487	E	C	78	303	650	26
  	487	E	O	89	305	646	25
  	487	E	CB	57	317	644	20
  	487	E	CG	64	331	643	25
  	487	E	CD	72	334	629	23
  	487	E	OE1	70	326	619	23
  	487	E	OE2	79	343	628	22
  	488	I	N	75	299	662	26
  	488	I	CA	85	297	672	25
  	488	I	C	95	287	667	26
  	488	I	O	108	289	668	25
  	488	I	CB	79	292	686	25
  	488	I	CG1	70	303	691	26
  	488	I	CG2	90	289	696	26
  	488	I	CD1	62	299	703	26
  	489	N	N	91	276	662	26
  	489	N	CA	100	265	657	29
  	489	N	C	109	270	645	31
  	489	N	O	120	265	644	33
  	489	N	CB	92	253	653	34
  	489	N	CG	88	245	666	40
  	489	N	OD1	95	243	675	43
  	489	N	ND2	75	240	665	42
  	490	R	N	104	279	637	30
  	490	R	CA	111	284	626	28
  	490	R	C	122	293	631	26
  	490	R	O	134	292	626	23
  	490	R	CB	103	291	615	24
  	490	R	CG	111	297	603	25
  	490	R	CD	103	301	591	20
  	490	R	NE	94	312	595	22
  	490	R	CZ	85	317	586	21
  	490	R	NH1	83	312	574	26
  	490	R	NH2	76	327	590	19
  	491	V	N	119	302	640	26
  	491	V	CA	129	312	645	25
  	491	V	C	139	303	653	25
  	491	V	O	151	304	649	24
  	491	V	CB	122	322	655	25
  	491	V	CG1	133	331	661	25
  	491	V	CG2	112	331	647	23
  	492	A	N	135	294	661	25
  	492	A	CA	144	286	669	26
  	492	A	C	154	278	660	28
  	492	A	O	166	277	664	25
  	492	A	CB	137	276	678	26
  	493	S	N	149	272	649	28
  	493	S	CA	158	264	640	28
  	493	S	C	168	273	633	27
  	493	S	O	180	270	631	27
  	493	S	CB	150	256	630	30
  	493	S	OG	142	246	637	44
  	494	C	N	164	285	630	26
  	494	C	CA	172	295	623	27
  	494	C	C	184	299	632	27
  	494	C	O	195	301	628	24
  	494	C	CB	164	307	619	25
  	494	C	SG	173	321	612	32
  	495	L	N	181	301	645	26
  	495	L	CA	192	305	655	25
  	495	L	C	202	294	656	28
  	495	L	O	214	297	656	30
  	495	L	CB	186	309	668	23
  	495	L	CG	175	319	669	23
  	495	L	CD1	173	324	683	23
  	495	L	CD2	178	331	659	21
  	496	R	N	198	282	657	26
  	496	R	CA	207	270	658	28
  	496	R	C	216	269	645	27
  	496	R	O	228	267	646	26
  	496	R	CB	200	257	661	28
  	496	R	CG	194	257	675	33
  	496	R	CD	187	244	678	31
  	496	R	NE	175	241	670	38
  	496	R	CZ	163	242	674	41
  	496	R	NH1	160	246	686	46
  	496	R	NH2	153	240	665	40
  	497	K	N	210	271	634	30
  	497	K	CA	217	271	621	27
  	497	K	C	228	281	619	26
  	497	K	O	239	278	616	25
  	497	K	CB	206	273	610	27
  	497	K	CG	212	274	596	26
  	497	K	CD	201	275	585	27
  	497	K	CE	194	288	586	26
  	497	K	NZ	184	290	575	27
  	498	L	N	224	294	623	26
  	498	L	CA	233	305	622	25
  	498	L	C	243	306	634	25
  	498	L	O	253	312	634	22
  	498	L	CB	225	318	621	27
  	498	L	CG	221	323	607	28
  	498	L	CD1	217	313	597	29
  	498	L	CD2	209	333	609	24
  	499	G	N	239	299	645	25
  	499	G	CA	247	300	657	23
  	499	G	C	245	313	665	23
  	499	G	O	254	320	670	22
  	500	V	N	232	317	666	23
  	500	V	CA	227	329	673	25
  	500	V	C	223	324	686	25
  	500	V	O	216	313	687	27
  	500	V	CB	215	335	665	23
  	500	V	CG1	210	347	673	20
  	500	V	CG2	219	339	651	22
  	501	P	N	226	331	697	26
  	501	P	CA	221	327	711	28
  	501	P	C	206	325	711	28
  	501	P	O	198	332	705	30
  	501	P	CB	226	339	719	24
  	501	P	CG	238	344	712	23
  	501	P	CD	233	344	698	25
  	502	P	N	201	315	719	27
  	502	P	CA	187	312	720	27
  	502	P	C	179	323	725	26
  	502	P	O	184	332	732	26
  	502	P	CB	187	299	729	27
  	502	P	CG	200	301	737	28
  	502	P	CD	209	305	727	26
  	503	L	N	166	324	722	26
  	503	L	CA	157	334	727	25
  	503	L	C	158	338	742	27
  	503	L	O	156	350	745	27
  	503	L	CB	143	332	722	25
  	503	L	CG	140	332	707	22
  	503	L	CD1	126	327	705	24
  	503	L	CD2	141	347	702	17
  	504	R	N	160	328	751	28
  	504	R	CA	160	331	765	28
  	504	R	C	172	341	768	27
  	504	R	O	171	349	777	27
  	504	R	CB	161	318	773	30
  	504	R	CG	172	309	768	36
  	504	R	CD	172	296	777	39
  	504	R	NE	180	286	771	45
  	504	R	CZ	193	286	771	47
  	504	R	NH1	200	296	776	50
  	504	R	NH2	200	276	765	48
  	505	V	N	183	340	761	26
  	505	V	CA	195	348	763	24
  	505	V	C	191	363	759	24
  	505	V	O	194	372	766	25
  	505	V	CB	207	344	754	21
  	505	V	CG1	218	354	755	14
  	505	V	CG2	212	330	760	17
  	506	W	N	183	364	748	22
  	506	W	CA	179	377	743	20
  	506	W	C	169	384	753	20
  	506	W	O	170	396	755	20
  	506	W	CB	173	376	729	20
  	506	W	CG	183	373	719	14
  	506	W	CD1	184	361	713	13
  	506	W	CD2	193	381	714	13
  	506	W	NE1	195	361	704	13
  	506	W	CE2	201	374	705	14
  	506	W	CE3	197	394	717	14
  	506	W	CZ2	212	379	699	14
  	506	W	CZ3	208	400	710	17
  	506	W	CH2	216	392	701	10
  	507	R	N	161	376	760	22
  	507	R	CA	151	381	770	22
  	507	R	C	159	387	782	21
  	507	R	O	156	397	787	20
  	507	R	CB	141	370	775	27
  	507	R	CG	133	374	787	28
  	507	R	CD	122	365	790	33
  	507	R	NE	110	369	782	38
  	507	R	CZ	105	362	772	35
  	507	R	NH1	110	350	769	37
  	507	R	NH2	94	367	766	35
  	508	H	N	170	380	785	23
  	508	H	CA	179	384	796	26
  	508	H	C	185	397	792	24
  	508	H	O	185	407	800	23
  	508	H	CB	189	374	800	32
  	508	H	CG	197	376	812	38
  	508	H	ND1	196	368	823	44
  	508	H	CD2	204	387	817	40
  	508	H	CE1	202	373	834	44
  	508	H	NE2	208	385	830	41
  	509	R	N	191	398	780	22
  	509	R	CA	197	410	775	19
  	509	R	C	187	422	774	18
  	509	R	O	191	433	776	16
  	509	R	CB	204	408	762	21
  	509	R	CG	215	397	762	20
  	509	R	CD	222	397	749	22
  	509	R	NE	234	387	749	22
  	509	R	CZ	239	382	739	22
  	509	R	NH1	235	385	727	26
  	509	R	NH2	249	373	741	21
  	510	A	N	175	419	770	19
  	510	A	CA	165	429	768	18
  	510	A	C	162	437	780	19
  	510	A	O	159	449	780	22
  	510	A	CB	152	423	762	17
  	511	R	N	162	430	792	25
  	511	R	CA	159	437	805	26
  	511	R	C	170	447	808	24
  	511	R	O	167	458	812	26
  	511	R	CB	158	426	816	27
  	511	R	CG	146	418	816	30
  	511	R	CD	147	407	826	38
  	511	R	NE	134	401	828	45
  	511	R	CZ	132	388	830	51
  	511	R	NH1	142	379	830	54
  	511	R	NH2	119	383	831	49
  	512	S	N	183	443	805	23
  	512	S	CA	194	452	807	22
  	512	S	C	193	464	797	20
  	512	S	O	193	476	801	19
  	512	S	CB	207	445	804	21
  	512	S	OG	218	453	801	26
  	513	V	N	191	461	784	21
  	513	V	CA	190	472	774	20
  	513	V	C	178	481	778	16
  	513	V	O	179	493	776	21
  	513	V	CB	187	466	759	22
  	513	V	CG1	184	477	749	17
  	513	V	CG2	199	458	754	23
  	514	R	N	167	475	783	18
  	514	R	CA	156	483	787	20
  	514	R	C	158	492	798	18
  	514	R	O	155	504	797	20
  	514	R	CB	145	473	791	21
  	514	R	CG	131	479	795	21
  	514	R	CD	121	469	798	28
  	514	R	NE	114	472	811	36
  	514	R	CZ	107	483	813	37
  	514	R	NH1	105	492	804	42
  	514	R	NH2	102	485	825	41
  	515	A	N	165	488	809	24
  	515	A	CA	168	496	820	22
  	515	A	C	178	507	816	22
  	515	A	O	177	518	821	24
  	515	A	CB	175	487	831	22
  	516	R	N	187	504	807	24
  	516	R	CA	196	514	802	27
  	516	R	C	190	526	795	29
  	516	R	O	194	537	797	30
  	516	R	CB	206	507	793	28
  	516	R	CG	220	505	799	29
  	516	R	CD	224	490	799	24
  	516	R	NE	229	485	786	29
  	516	R	CZ	237	492	778	30
  	516	R	NH1	242	504	781	32
  	516	R	NH2	241	486	767	30
  	517	L	N	179	522	787	30
  	517	L	CA	172	532	780	27
  	517	L	C	164	541	789	26
  	517	L	O	164	554	788	24
  	517	L	CB	162	526	770	26
  	517	L	CG	169	519	758	23
  	517	L	CD1	159	511	750	21
  	517	L	CD2	175	530	749	23
  	518	L	N	157	535	799	30
  	518	L	CA	149	542	809	31
  	518	L	C	158	552	817	32
  	518	L	O	154	563	820	34
  	518	L	CB	142	533	818	32
  	518	L	CG	131	524	812	29
  	518	L	CD1	127	513	820	30
  	518	L	CD2	119	533	809	30
  	519	S	N	171	549	819	35
  	519	S	CA	181	557	826	36
  	519	S	C	184	570	819	38
  	519	S	O	189	579	825	38
  	519	S	CB	193	549	829	36
  	519	S	OG	191	537	837	41
  	520	Q	N	182	570	806	39
  	520	Q	CA	186	582	798	40
  	520	Q	C	174	592	798	40
  	520	Q	O	176	604	795	39
  	520	Q	CB	188	578	783	42
  	520	Q	CG	196	566	780	47
  	520	Q	CD	211	568	783	52
  	520	Q	OE1	217	578	778	52
  	520	Q	NE2	217	558	790	52
  	521	G	N	162	588	802	41
  	521	G	CA	151	596	803	40
  	521	G	C	147	600	789	43
  	521	G	O	151	594	779	44
  	522	G	N	139	611	788	44
  	522	G	CA	134	616	775	42
  	522	G	C	129	605	765	42
  	522	G	O	122	596	769	43
  	523	R	N	132	607	752	42
  	523	R	CA	128	597	742	38
  	523	R	C	135	584	743	36
  	523	R	O	129	574	738	36
  	523	R	CB	128	603	728	39
  	523	R	CG	119	615	727	42
  	523	R	CD	114	617	713	47
  	523	R	NE	125	621	704	51
  	523	R	CZ	127	616	692	51
  	523	R	NH1	119	607	688	50
  	523	R	NH2	137	620	685	48
  	524	A	N	146	583	749	30
  	524	A	CA	154	571	750	26
  	524	A	C	145	562	760	24
  	524	A	O	144	550	758	23
  	524	A	CB	167	573	756	25
  	525	A	N	139	568	770	26
  	525	A	CA	131	561	780	27
  	525	A	C	119	555	773	25
  	525	A	O	115	544	776	25
  	525	A	CB	127	570	791	28
  	526	T	N	112	563	765	27
  	526	T	CA	100	558	758	26
  	526	T	C	103	546	749	23
  	526	T	O	96	536	749	22
  	526	T	CB	94	569	749	27
  	526	T	OG1	94	581	756	32
  	526	T	CG2	80	566	744	30
  	527	C	N	115	545	743	23
  	527	C	CA	120	534	735	22
  	527	C	C	121	522	745	22
  	527	C	O	117	511	741	22
  	527	C	CB	133	536	729	24
  	527	C	SG	134	546	714	25
  	528	G	N	126	524	757	23
  	528	G	CA	128	513	766	21
  	528	G	C	114	508	771	21
  	528	G	O	111	496	771	21
  	529	K	N	105	518	774	25
  	529	K	CA	92	515	779	28
  	529	K	C	83	507	769	29
  	529	K	O	76	497	772	29
  	529	K	CB	85	527	784	28
  	529	K	CG	70	525	788	33
  	529	K	CD	64	539	792	37
  	529	K	CE	49	537	794	40
  	529	K	NZ	43	551	797	40
  	530	Y	N	82	512	756	27
  	530	Y	CA	74	506	746	25
  	530	Y	C	80	494	738	21
  	530	Y	O	73	484	737	20
  	530	Y	CB	69	516	736	25
  	530	Y	CG	59	526	741	25
  	530	Y	CD1	62	536	749	30
  	530	Y	CD2	45	524	738	26
  	530	Y	CE1	53	545	755	29
  	530	Y	CE2	36	533	743	29
  	530	Y	CZ	40	543	752	31
  	530	Y	OH	31	552	757	34
  	531	L	N	92	496	734	23
  	531	L	CA	99	485	726	21
  	531	L	C	102	472	734	20
  	531	L	O	102	462	729	19
  	531	L	CB	111	490	719	17
  	531	L	CG	110	503	711	20
  	531	L	CD1	123	506	704	21
  	531	L	CD2	99	502	701	19
  	532	F	N	105	474	747	21
  	532	F	CA	109	462	755	21
  	532	F	C	99	459	767	26
  	532	F	O	103	452	776	22
  	532	F	CB	123	464	760	23
  	532	F	CG	133	466	749	20
  	532	F	CD1	139	455	743	18
  	532	F	CD2	137	478	745	19
  	532	F	CE1	147	456	732	17
  	532	F	CE2	146	480	734	16
  	532	F	CZ	151	469	728	8
  	533	N	N	87	462	765	28
  	533	N	CA	77	459	776	30
  	533	N	C	75	444	777	28
  	533	N	O	72	439	787	29
  	533	N	CB	63	466	773	33
  	533	N	CG	55	469	786	38
  	533	N	OD1	46	462	789	40
  	533	N	ND2	59	480	792	40
  	534	W	N	78	437	765	26
  	534	W	CA	77	422	765	23
  	534	W	C	87	415	774	27
  	534	W	O	85	403	777	27
  	534	W	CB	79	417	750	24
  	534	W	CG	92	421	744	23
  	534	W	CD1	96	432	737	24
  	534	W	CD2	105	414	745	20
  	534	W	NE1	109	432	734	20
  	534	W	CE2	115	421	739	21
  	534	W	CE3	108	402	752	19
  	534	W	CZ2	128	417	738	19
  	534	W	CZ3	122	397	751	20
  	534	W	CH2	131	405	744	17
  	535	A	N	98	422	777	28
  	535	A	CA	108	417	785	30
  	535	A	C	106	415	800	32
  	535	A	O	111	406	806	32
  	535	A	CB	122	424	782	29
  	536	V	N	99	425	806	35
  	536	V	CA	96	425	820	39
  	536	V	C	83	416	824	44
  	536	V	O	75	414	815	43
  	536	V	CB	94	439	826	40
  	536	V	CG1	107	446	828	40
  	536	V	CG2	85	447	817	33
  	537	K	N	83	411	836	49
  	537	K	CA	71	403	840	51
  	537	K	C	59	411	843	53
  	537	K	O	48	409	839	54
  	537	K	CB	75	393	851	53
  	537	K	CG	81	399	864	59
  	537	K	CD	87	389	873	61
  	537	K	CE	98	394	882	62
  	537	K	NZ	106	384	888	61
  	538	T	N	61	422	851	55
  	538	T	CA	50	431	854	55
  	538	T	C	51	442	844	54
  	538	T	O	60	451	844	52
  	538	T	CB	52	437	869	55
  	538	T	OG1	53	427	878	51
  	538	T	CG2	40	446	872	53
  	539	K	N	43	441	834	53
  	539	K	CA	42	450	822	53
  	539	K	C	36	464	825	53
  	539	K	O	27	465	834	54
  	539	K	CB	33	443	811	53
  	539	K	CG	34	428	810	51
  	539	K	CD	46	424	801	50
  	539	K	CE	47	409	799	52
  	539	K	NZ	57	404	790	52
  	540	L	N	41	474	818	50
  	540	L	CA	36	487	820	49
  	540	L	C	24	491	812	49
  	540	L	O	19	483	804	49
  	540	L	CB	47	498	817	46
  	540	L	CG	59	501	827	47
  	540	L	CD1	62	516	825	45
  	540	L	CD2	55	498	841	48
  	541	K	N	20	504	814	51
  	541	K	CA	8	510	808	49
  	541	K	C	6	509	793	48
  	541	K	O	−1	500	788	47
  	541	K	CB	8	525	811	50
  	541	K	CG	17	529	823	51
  	541	K	CD	18	544	825	53
  	541	K	CE	21	549	840	54
  	541	K	NZ	9	548	849	48
  	542	L	N	14	516	785	48
  	542	L	CA	15	517	771	45
  	542	L	C	2	523	765	43
  	542	L	O	−7	516	761	43
  	542	L	CB	18	503	765	40
  	542	L	CG	33	501	763	34
  	542	L	CD1	41	506	775	31
  	542	L	CD2	35	486	761	32
  	543	T	N	2	536	765	42
  	543	T	CA	−8	544	760	43
  	543	T	C	−3	551	748	43
  	543	T	O	8	550	744	42
  	543	T	CB	−12	554	771	42
  	543	T	OG1	0	562	774	40
  	543	T	CG2	−17	548	784	41
  	544	P	N	−13	556	740	43
  	544	P	CA	−8	563	728	44
  	544	P	C	1	574	730	45
  	544	P	O	0	583	739	45
  	544	P	CB	−22	568	722	44
  	544	P	CG	−31	557	726	43
  	544	P	CD	−27	554	740	42
  	545	I	N	12	574	723	44
  	545	I	CA	23	584	724	42
  	545	I	C	18	596	716	45
  	545	I	O	15	596	704	45
  	545	I	CB	36	579	717	40
  	545	I	CG1	40	565	723	35
  	545	I	CG2	47	589	720	39
  	545	I	CD1	51	559	715	36
  	546	P	N	17	608	723	47
  	546	P	CA	12	621	717	48
  	546	P	C	19	626	705	51
  	546	P	O	13	631	695	51
  	546	P	CB	13	630	729	49
  	546	P	CG	24	624	737	51
  	546	P	CD	20	610	737	47
  	547	A	N	33	625	704	52
  	547	A	CA	40	629	693	51
  	547	A	C	40	620	680	49
  	547	A	O	47	623	670	49
  	547	A	CB	55	632	697	52
  	548	A	N	32	610	681	49
  	548	A	CA	31	600	670	49
  	548	A	C	23	606	658	51
  	548	A	O	26	603	646	51
  	548	A	CB	25	587	674	45
  	549	S	N	12	613	661	54
  	549	S	CA	4	619	651	55
  	549	S	C	10	630	643	56
  	549	S	O	6	633	632	59
  	549	S	CB	−8	624	657	52
  	549	S	OG	−6	634	667	52
  	550	Q	N	21	636	648	55
  	550	Q	CA	29	646	641	56
  	550	Q	C	36	641	628	53
  	550	Q	O	37	649	618	50
  	550	Q	CB	39	653	650	60
  	550	Q	CG	35	661	662	66
  	550	Q	CD	46	667	670	70
  	550	Q	OE1	56	659	673	69
  	550	Q	NE2	45	679	674	72
  	551	L	N	41	629	629	51
  	551	L	CA	48	623	618	50
  	551	L	C	41	623	605	50
  	551	L	O	30	618	604	50
  	551	L	CB	52	608	622	49
  	551	L	CG	61	606	634	48
  	551	L	CD1	62	591	637	43
  	551	L	CD2	75	612	632	46
  	552	D	N	48	628	594	48
  	552	D	CA	42	628	581	49
  	552	D	C	44	614	574	47
  	552	D	O	54	612	567	48
  	552	D	CB	48	639	573	50
  	552	D	CG	41	642	560	52
  	552	D	OD1	33	633	555	52
  	552	D	OD2	44	652	554	54
  	553	L	N	36	604	577	46
  	553	L	CA	37	591	572	45
  	553	L	C	31	589	558	46
  	553	L	O	30	577	554	44
  	553	L	CB	33	580	582	43
  	553	L	CG	44	573	590	45
  	553	L	CD1	53	583	596	40
  	553	L	CD2	37	564	600	40
  	554	S	N	26	599	552	47
  	554	S	CA	19	598	539	50
  	554	S	C	30	597	529	50
  	554	S	O	41	603	530	54
  	554	S	CB	10	610	536	50
  	554	S	OG	18	622	535	49
  	555	G	N	28	588	519	48
  	555	G	CA	38	586	509	42
  	555	G	C	46	574	512	39
  	555	G	O	54	569	504	39
  	556	W	N	44	568	524	35
  	556	W	CA	52	557	529	37
  	556	W	C	48	544	522	38
  	556	W	O	56	536	517	39
  	556	W	CB	51	555	544	35
  	556	W	CG	62	561	551	35
  	556	W	CD1	66	574	549	32
  	556	W	CD2	70	556	561	33
  	556	W	NE1	77	577	558	33
  	556	W	CE2	79	566	566	34
  	556	W	CE3	70	543	568	30
  	556	W	CZ2	88	564	576	33
  	556	W	CZ3	79	541	578	34
  	556	W	CH2	88	551	582	35
  	557	F	N	35	541	521	33
  	557	F	CA	29	529	515	31
  	557	F	C	20	533	504	30
  	557	F	O	8	533	505	30
  	557	F	CB	22	521	525	27
  	557	F	CG	31	517	537	28
  	557	F	CD1	42	508	535	25
  	557	F	CD2	29	523	549	29
  	557	F	CE1	50	505	545	25
  	557	F	CE2	38	520	560	30
  	557	F	CZ	48	511	558	28
  	558	V	N	25	538	493	26
  	558	V	CA	17	543	481	26
  	558	V	C	22	535	469	26
  	558	V	O	13	529	462	24
  	558	V	CB	19	558	479	24
  	558	V	CG1	11	562	467	29
  	558	V	CG2	15	565	491	27
  	559	A	N	35	535	467	24
  	559	A	CA	40	528	455	24
  	559	A	C	54	522	457	21
  	559	A	O	60	525	467	24
  	559	A	CB	40	537	443	26
  	560	G	N	57	513	448	22
  	560	G	CA	71	506	449	23
  	560	G	C	80	514	441	24
  	560	G	O	77	519	430	18
  	561	Y	N	93	515	445	22
  	561	Y	CA	103	522	438	18
  	561	Y	C	117	514	437	20
  	561	Y	O	127	521	435	22
  	561	Y	CB	106	536	444	16
  	561	Y	CG	94	545	445	20
  	561	Y	CD1	89	551	433	19
  	561	Y	CD2	86	546	457	20
  	561	Y	CE1	78	559	434	17
  	561	Y	CE2	75	554	457	23
  	561	Y	CZ	71	561	446	23
  	561	Y	OH	59	568	447	20
  	562	S	N	116	501	438	22
  	562	S	CA	128	493	438	23
  	562	S	C	137	496	426	25
  	562	S	O	132	495	414	25
  	562	S	CB	125	478	438	23
  	562	S	OG	136	470	440	31
  	563	G	N	149	501	428	26
  	563	G	CA	158	505	417	21
  	563	G	C	155	519	411	22
  	563	G	O	163	524	403	25
  	564	G	N	145	525	416	16
  	564	G	CA	141	538	411	15
  	564	G	C	148	551	416	14
  	564	G	O	143	562	413	16
  	565	D	N	159	550	423	19
  	565	D	CA	166	561	428	17
  	565	D	C	158	572	435	18
  	565	D	O	159	584	433	17
  	565	D	CB	173	568	416	19
  	565	D	CG	185	577	420	25
  	565	D	OD1	192	574	430	26
  	565	D	OD2	187	587	413	23
  	566	I	N	149	567	444	21
  	566	I	CA	140	576	452	21
  	566	I	C	144	578	467	22
  	566	I	O	148	568	474	20
  	566	I	CB	125	571	451	18
  	566	I	CG1	121	571	436	17
  	566	I	CG2	116	579	460	15
  	566	I	CD1	121	585	429	16
  	567	Y	N	142	590	472	23
  	567	Y	CA	146	593	486	27
  	567	Y	C	135	602	493	35
  	567	Y	O	129	611	486	34
  	567	Y	CB	159	600	486	27
  	567	Y	CG	163	606	500	28
  	567	Y	CD1	170	598	510	32
  	567	Y	CD2	161	620	503	27
  	567	Y	CE1	173	604	522	33
  	567	Y	CE2	165	625	515	31
  	567	Y	CZ	171	617	525	35
  	567	Y	OH	175	622	537	39
  	568	H	N	134	601	506	40
  	568	H	CA	124	609	514	43
  	568	H	C	130	613	527	46
  	568	H	O	138	605	533	44
  	568	H	CB	111	602	515	40
  	568	H	CG	103	601	503	42
  	568	H	ND1	99	590	497	44
  	568	H	CD2	98	611	495	40
  	568	H	CE1	91	592	486	41
  	568	H	NE2	90	605	485	41
  	569	S	N	126	624	533	52
  	569	S	CA	130	629	546	57
  	569	S	C	145	632	546	60
  	569	S	O	149	642	540	64
  	569	S	CB	127	619	557	57
  	569	S	OG	115	622	564	56
  	1001	X	OW	165	413	548	8
  	1002	X	OW	112	514	403	14
  	1003	X	OW	136	486	313	13
  	1004	X	OW	91	459	426	16
  	1005	X	OW	57	632	371	17
  	1006	X	OW	75	386	325	14
  	1007	X	OW	23	397	463	18
  	1008	X	OW	52	499	414	15
  	1009	X	OW	252	550	342	17
  	1010	X	OW	229	624	323	18
  	1011	X	OW	160	565	378	18
  	1012	X	OW	196	521	276	18
  	1013	X	OW	33	447	296	18
  	1014	X	OW	79	518	287	18
  	1015	X	OW	212	489	291	17
  	1016	X	OW	252	584	376	16
  	1017	X	OW	113	500	325	24
  	1018	X	OW	312	471	360	18
  	1019	X	OW	81	456	711	16
  	1020	X	OW	231	575	307	15
  	1021	X	OW	97	482	449	19
  	1022	X	OW	−38	559	427	24
  	1023	X	OW	−95	504	265	19
  	1024	X	OW	239	583	267	21
  	1025	X	OW	81	523	391	17
  	1026	X	OW	19	654	323	25
  	1027	X	OW	180	612	403	29
  	1028	X	OW	4	340	540	18
  	1029	X	OW	91	415	219	24
  	1030	X	OW	19	283	472	24
  	1031	X	OW	307	451	398	19
  	1032	X	OW	30	421	287	19
  	1033	X	OW	270	617	443	22
  	1034	X	OW	6	434	219	20
  	1035	X	OW	−7	537	426	18
  	1036	X	OW	70	361	648	23
  	1037	X	OW	7	451	616	31
  	1038	X	OW	71	460	683	26
  	1039	X	OW	14	474	596	24
  	1040	X	OW	298	406	622	13
  	1041	X	OW	58	525	411	19
  	1042	X	OW	172	516	231	20
  	1043	X	OW	48	425	603	17
  	1044	X	OW	100	333	615	27
  	1045	X	OW	145	396	380	26
  	1046	X	OW	234	400	448	27
  	1047	X	OW	135	450	244	25
  	1048	X	OW	220	557	646	19
  	1049	X	OW	377	446	646	18
  	1050	X	OW	189	447	332	25
  	1051	X	OW	−18	648	396	35
  	1052	X	OW	22	688	336	21
  	1053	X	OW	71	455	740	21
  	1054	X	OW	120	411	227	24
  	1055	X	OW	−69	335	215	24
  	1056	X	OW	328	503	585	27
  	1057	X	OW	101	337	546	23
  	1058	X	OW	−108	372	285	26
  	1059	X	OW	228	432	519	27
  	1060	X	OW	−69	575	268	33
  	1061	X	OW	257	562	318	25
  	1062	X	OW	142	540	450	27
  	1063	X	OW	−84	536	269	31
  	1064	X	OW	304	361	446	27
  	1065	X	OW	11	258	262	28
  	1066	X	OW	36	267	276	27
  	1067	X	OW	284	341	452	26
  	1068	X	OW	202	399	380	20
  	1069	X	OW	135	415	550	20
  	1070	X	OW	−13	536	457	22
  	1071	X	OW	85	508	314	23
  	1072	X	OW	−91	574	386	23
  	1073	X	OW	11	405	192	21
  	1074	X	OW	292	576	392	28
  	1075	X	OW	141	614	166	31
  	1076	X	OW	123	370	394	24
  	1077	X	OW	271	573	350	36
  	1078	X	OW	−14	319	244	36
  	1079	X	OW	−62	463	539	25
  	1080	X	OW	−166	406	−146	6
  	1081	X	OW	−112	511	−1	14
  	1082	X	OW	−136	488	90	14
  	1083	X	OW	−92	455	−21	11
  	1084	X	OW	−55	629	27	14
  	1085	X	OW	−76	386	80	24
  	1086	X	OW	−28	381	−56	23
  	1087	X	OW	−52	494	−12	18
  	1088	X	OW	−252	552	58	19
  	1089	X	OW	−226	623	75	23
  	1090	X	OW	−158	564	21	12
  	1091	X	OW	−196	525	127	15
  	1092	X	OW	−35	445	109	19
  	1093	X	OW	−80	517	116	13
  	1094	X	OW	−214	491	112	18
  	1095	X	OW	−250	581	24	20
  	1096	X	OW	−111	498	78	16
  	1097	X	OW	−311	475	40	20
  	1098	X	OW	−80	446	−308	23
  	1099	X	OW	−232	576	92	16
  	1100	X	OW	−97	477	−47	20
  	1101	X	OW	37	552	−24	15
  	1102	X	OW	92	502	135	19
  	1103	X	OW	−237	586	135	29
  	1104	X	OW	−81	519	10	20
  	1105	X	OW	−19	651	73	19
  	1106	X	OW	−178	608	−7	17
  	1107	X	OW	−7	332	−135	16
  	1108	X	OW	−96	415	185	19
  	1109	X	OW	−23	278	−70	32
  	1110	X	OW	−307	457	3	21
  	1111	X	OW	−33	420	120	21
  	1112	X	OW	−273	611	−48	22
  	1113	X	OW	−12	431	186	19
  	1114	X	OW	6	532	−25	18
  	1115	X	OW	−72	355	−244	16
  	1116	X	OW	−9	442	−213	24
  	1117	X	OW	−74	451	−280	28
  	1118	X	OW	−17	468	−193	27
  	1119	X	OW	−300	400	−222	17
  	1120	X	OW	−58	520	−10	24
  	1121	X	OW	−173	520	172	18
  	1122	X	OW	−50	419	−199	23
  	1123	X	OW	−103	327	−211	17
  	1124	X	OW	−148	396	23	25
  	1125	X	OW	−237	397	−46	22
  	1126	X	OW	−138	452	161	21
  	1127	X	OW	−220	553	−247	26
  	1128	X	OW	−376	445	−245	17
  	1129	X	OW	−189	450	71	19
  	1130	X	OW	15	645	−1	24
  	1131	X	OW	−19	688	56	24
  	1132	X	OW	−71	444	−336	21
  	1133	X	OW	−125	414	175	23
  	1134	X	OW	66	330	187	32
  	1135	X	OW	−315	495	−144	45
  	1136	X	OW	−106	330	−140	26
  	1137	X	OW	103	369	122	30
  	1138	X	OW	−226	427	−118	23
  	1139	X	OW	50	604	151	51
  	1140	X	OW	−255	563	83	23
  	1141	X	OW	−140	536	−50	20
  	1142	X	OW	68	571	134	39
  	1143	X	OW	−303	365	−42	35
  	1144	X	OW	−17	253	146	36
  	1145	X	OW	−42	265	131	23
  	1146	X	OW	−290	344	−54	27
  	1147	X	OW	−206	397	21	19
  	1148	X	OW	−135	409	−145	22
  	1149	X	OW	13	526	−54	27
  	1150	X	OW	−82	508	86	32
  	1151	X	OW	89	570	14	23
  	1152	X	OW	−14	405	210	24
  	1153	X	OW	−289	572	12	33
  	1154	X	OW	−143	621	230	29
  	1155	X	OW	−129	368	11	34
  	1156	X	OW	−266	574	47	28
  	1157	X	OW	3	319	162	36
  	1158	X	OW	60	453	−137	21
  	1159	X	OW	−29	324	−245	26
  	1160	X	OW	186	430	590	22
  	1161	X	OW	−186	423	−190	24
  	1162	X	OW	−51	306	−201	22
  	1163	X	OW	−27	295	−209	26
  	1164	X	OW	74	331	547	25
  	1165	X	OW	105	465	471	20
  	1166	X	OW	−157	291	−305	23
  	1167	X	OW	21	429	604	25
  	1168	X	OW	−30	273	296	25
  	1169	X	OW	155	296	708	20
  	1170	X	OW	222	580	723	21
  	1171	X	OW	200	291	693	25
  	1172	X	OW	−62	355	13	27
  	1173	X	OW	133	479	502	21
  	1174	X	OW	−40	518	173	21
  	1175	X	OW	−215	573	−99	28
  	1176	X	OW	−111	165	440	49
  	1177	X	OW	−158	336	−146	28
  	1178	X	OW	232	621	295	25
  	1179	X	OW	−306	459	−23	27
  	1180	X	OW	14	517	−131	29
  	1181	X	OW	−163	355	−111	29
  	1182	X	OW	155	346	549	25
  	1183	X	OW	−226	371	−45	27
  	1184	X	OW	−304	392	−312	31
  	1185	X	OW	142	464	828	25
  	1186	X	OW	−161	501	−51	25
  	1187	X	OW	143	582	390	29
  	1188	X	OW	−274	748	−6	28
  	1189	X	OW	−152	288	−339	23
  	1190	X	OW	239	419	716	27
  	1191	X	OW	−32	518	683	28
  	1192	X	OW	−201	334	−124	25
  	1193	X	OW	−233	620	102	21
  	1194	X	OW	−326	342	−155	28
  	1195	X	OW	372	430	750	52
  	1196	X	OW	−103	459	−68	28
  	1197	X	OW	216	583	498	26
  	1198	X	OW	−354	354	−61	38
  	1199	X	OW	104	163	52	29
  	1200	X	OW	60	293	420	26
  	1201	X	OW	−177	277	−288	27
  	1202	X	OW	−128	556	221	32
  	1203	X	OW	−348	406	29	38
  	1204	X	OW	−269	371	166	29
  	1205	X	OW	−233	546	−169	32
  	1206	X	OW	−11	527	534	29
  	1207	X	OW	−241	439	−137	31
  	1208	X	OW	−58	454	236	29
  	1209	X	OW	−239	381	−438	27
  	1210	X	OW	150	628	741	38
  	1211	X	OW	−96	256	406	26
  	1212	X	OW	349	489	249	26
  	1213	X	OW	110	418	851	26
  	1214	X	OW	244	596	295	26
  	1215	X	OW	−140	453	−425	28
  	1216	X	OW	28	440	−326	27
  	1217	X	OW	−160	537	210	25
  	1218	X	OW	−76	325	−141	30
  	1219	X	OW	80	456	−91	32
  	1220	X	OW	36	263	115	39
  	1221	X	OW	194	731	277	25
  	1222	X	OW	220	587	240	28
  	1223	X	OW	128	412	393	30
  	1224	X	OW	−74	370	−345	40
  	1225	X	OW	−337	381	−277	33
  	1226	X	OW	245	546	642	29
  	1227	X	OW	−100	660	−56	24
  	1228	X	OW	113	707	214	32
  	1229	X	OW	−319	479	−37	29
  	1230	X	OW	−127	471	−101	28
  	1231	X	OW	−166	430	−136	43
  	1232	X	OW	117	369	−315	40
  	1233	X	OW	−21	421	−197	27
  	1234	X	OW	−272	480	174	27
  	1235	X	OW	−51	348	−53	30
  	1236	X	OW	175	526	439	25
  	1237	X	OW	−69	310	208	31
  	1238	X	OW	−75	312	159	29
  	1239	X	OW	−91	686	−65	31
  	1240	X	OW	−324	398	54	29
  	1241	X	OW	−174	524	−38	31
  	1242	X	OW	152	299	743	25
  	1243	X	OW	−83	248	−210	26
  	1244	X	OW	−103	436	−3	23
  	1245	X	OW	−119	458	−141	37
  	1246	X	OW	−97	634	−184	31
  	1247	X	OW	−164	483	−148	25
  	1248	X	OW	147	450	217	37
  	1249	X	OW	86	375	52	26
  	1250	X	OW	−311	567	−302	31
  	1251	X	OW	199	340	528	31
  	1252	X	OW	39	294	492	34
  	1253	X	OW	106	396	−78	25
  	1254	X	OW	385	483	262	29
  	1255	X	OW	−228	759	−46	34
  	1256	X	OW	60	615	−30	44
  	1257	X	OW	164	489	552	27
  	1258	X	OW	−85	392	180	28
  	1259	X	OW	−19	257	−232	27
  	1260	X	OW	−142	578	6	24
  	1261	X	OW	49	330	725	24
  	1262	X	OW	−33	445	220	25
  	1263	X	OW	81	452	−119	28
  	1264	X	OW	−86	584	−317	30
  	1265	X	OW	−360	406	−149	27
  	1266	X	OW	−57	246	122	32
  	1267	X	OW	53	548	487	26
  	1268	X	OW	307	406	286	27
  	1269	X	OW	60	396	−227	22
  	1270	X	OW	349	496	603	32
  	1271	X	OW	104	439	407	31
  	1272	X	OW	121	430	129	31
  	1273	X	OW	91	361	412	28
  	1274	X	OW	188	631	269	29
  	1275	X	OW	−332	481	−398	61
  	1276	X	OW	125	329	766	28
  	1277	X	OW	294	589	437	28
  	1278	X	OW	−192	637	241	57
  	1279	X	OW	28	335	653	26
  	1280	X	OW	146	251	−49	28
  	1281	X	OW	−38	704	111	27
  	1282	X	OW	−240	367	168	26
  	1283	X	OW	233	554	569	33
  	1284	X	OW	−48	290	−85	29
  	1285	X	OW	174	436	537	34
  	1286	X	OW	−237	435	198	35
  	1287	X	OW	75	489	−57	30
  	1288	X	OW	−8	178	28	37
  	1289	X	OW	165	699	471	29
  	1290	X	OW	−227	224	−98	39
  	1291	X	OW	−170	515	−447	35
  	1292	X	OW	−202	284	−294	27
  	1293	X	OW	60	357	392	30
  	1294	X	OW	41	516	230	35
  	1295	X	OW	41	614	354	36
  	1296	X	OW	−214	619	123	24
  	1297	X	OW	45	312	606	32
  	1298	X	OW	74	399	−9	30
  	1299	X	OW	−40	235	38	26
  	1300	X	OW	350	516	769	34
  	1301	X	OW	201	692	246	26
  	1302	X	OW	196	552	451	30
  	1303	X	OW	266	367	234	29
  	1304	X	OW	307	398	711	28
  	1305	X	OW	−79	327	−41	34
  	1306	X	OW	−245	542	−239	37
  	1307	X	OW	70	367	740	26
  	1308	X	OW	240	483	520	34
  	1309	X	OW	−228	461	−140	35
  	1310	X	OW	104	461	−28	27
  	1311	X	OW	−299	700	−8	26
  	1312	X	OW	−75	447	204	28
  	1313	X	OW	327	345	566	29
  	1314	X	OW	−79	495	465	44
  	1315	X	OW	−23	541	173	32
  	1316	X	OW	47	695	242	29
  	1317	X	OW	32	448	767	30
  	1318	X	OW	283	662	447	27
  	1319	X	OW	−241	410	−314	33
  	1320	X	OW	147	443	394	30
  	1321	X	OW	−188	635	128	30
  	1322	X	OW	−6	607	−185	33
  	1323	X	OW	−361	413	0	31
  	1324	X	OW	212	616	275	31
  	1325	X	OW	−362	291	−66	44
  	1326	X	OW	23	662	69	28
  	1327	X	OW	11	573	−292	30
  	1328	X	OW	−99	499	102	74
  	1329	X	OW	−61	288	−13	30
  	1330	X	OW	−330	498	−186	22
  	1331	X	OW	116	477	73	29
  	1332	X	OW	−191	430	−1	29
  	1333	X	OW	−24	404	−59	34
  	1334	X	OW	−81	442	344	27
  	1335	X	OW	9	683	61	41
  	1336	X	OW	−6	219	400	33
  	1337	X	OW	−38	274	−48	45
  	1338	X	OW	152	406	227	29
  	1339	X	OW	−55	504	582	34
  	1340	X	OW	256	315	706	39
  	1341	X	OW	118	504	142	34
  	1342	X	OW	12	496	−186	30
  	1343	X	OW	132	721	230	35
  	1344	X	OW	175	544	389	27
  	1345	X	OW	−176	620	106	66
  	1346	X	OW	−99	252	514	36
  	1347	X	OW	60	307	199	34
  	1348	X	OW	375	437	307	30
  	1349	X	OW	208	719	254	33
  	1350	X	OW	139	425	212	25
  	1351	X	OW	268	480	227	28
  	1352	X	OW	−23	247	283	32
  	1353	X	OW	−78	473	−394	28
  	1354	X	OW	−15	539	509	34
  	1355	X	OW	−85	597	−147	25
  	1356	X	OW	41	299	171	31
  	1357	X	OW	−250	576	−380	49
  	1358	X	OW	213	313	256	33
  	1359	X	OW	−135	487	276	31
  	1360	X	OW	319	394	343	25
  	1361	X	OW	85	665	72	29
  	1362	X	OW	161	362	512	32
  	1363	X	OW	−130	468	129	54
  	1364	X	OW	222	539	811	42
  	1365	X	OW	−46	405	−346	30
  	1366	X	OW	332	704	344	28
  	1367	X	OW	300	535	329	38
  	1368	X	OW	14	241	130	32
  	1369	X	OW	100	661	49	27
  	1370	X	OW	−118	458	359	59
  	1371	X	OW	227	317	496	25
  	1372	X	OW	367	468	634	30
  	1373	X	OW	−130	531	279	27
  	1374	X	OW	7	524	−171	34
  	1375	X	OW	130	525	124	27
  	1376	X	OW	247	528	789	33
  	1377	X	OW	2	156	439	55
  	1378	X	OW	158	237	−70	29
  	1379	X	OW	119	168	74	28
  	1380	X	OW	−66	610	424	38
  	1381	X	OW	146	720	297	53
  	1382	X	OW	73	600	104	28
  	1383	X	OW	350	547	796	38
  	1384	X	OW	−69	651	−53	29
  	1385	X	OW	−134	475	301	46
  	1386	X	OW	−308	542	−372	30
  	1387	X	OW	345	361	712	50
  	END
  	# coordinates of the second monomer (x2, y2, z2) are related to the coordinates of the first monomer (x1, y1, z1) listed below according to the following oPeration:

• [0093]
• 1 1 1 576 PRT Hepatitis C virus VARIANT (335) amino acids at 335, 344 and 550 may be threonine or valine at 335, valine or alanine at 344 and arginine or glutamine at 550 1 Ala Ser His His His His His His Ser Tyr Thr Trp Thr Gly Ala Leu 1 5 10 15 Ile Thr Pro Cys Ala Ala Glu Glu Ser Lys Leu Pro Ile Asn Ala Leu 20 25 30 Ser Asn Ser Leu Leu Arg His His Asn Met Val Tyr Ala Thr Thr Ser 35 40 45 Arg Ser Ala Gly Leu Arg Gln Lys Lys Val Thr Phe Asp Arg Leu Gln 50 55 60 Val Leu Asp Asp His Tyr Arg Asp Val Leu Lys Glu Met Lys Ala Lys 65 70 75 80 Ala Ser Thr Val Lys Ala Lys Leu Leu Ser Val Glu Glu Ala Cys Lys 85 90 95 Leu Thr Pro Pro His Ser Ala Lys Ser Lys Phe Gly Tyr Gly Ala Lys 100 105 110 Asp Val Arg Asn Leu Ser Ser Lys Ala Val Asn His Ile His Ser Val 115 120 125 Trp Lys Asp Leu Leu Glu Asp Thr Val Thr Pro Ile Asp Thr Thr Ile 130 135 140 Met Ala Lys Asn Glu Val Phe Cys Val Gln Pro Glu Lys Gly Gly Arg 145 150 155 160 Lys Pro Ala Arg Leu Ile Val Phe Pro Asp Leu Gly Val Arg Val Cys 165 170 175 Glu Lys Met Ala Leu Tyr Asp Val Val Ser Thr Leu Pro Gln Val Val 180 185 190 Met Gly Ser Ser Tyr Gly Phe Gln Tyr Ser Pro Gly Gln Arg Val Glu 195 200 205 Phe Leu Val Asn Thr Trp Lys Ser Lys Lys Asn Pro Met Gly Phe Ser 210 215 220 Tyr Asp Thr Arg Cys Phe Asp Ser Thr Val Thr Glu Asn Asp Ile Arg 225 230 235 240 Val Glu Glu Ser Ile Tyr Gln Cys Cys Asp Leu Ala Pro Glu Ala Arg 245 250 255 Gln Ala Ile Lys Ser Leu Thr Glu Arg Leu Tyr Ile Gly Gly Pro Leu 260 265 270 Thr Asn Ser Lys Gly Gln Asn Cys Gly Tyr Arg Arg Cys Arg Ala Ser 275 280 285 Gly Val Leu Thr Thr Ser Cys Gly Asn Thr Leu Thr Cys Tyr Leu Lys 290 295 300 Ala Ser Ala Ala Cys Arg Ala Ala Lys Leu Gln Asp Cys Thr Met Leu 305 310 315 320 Val Asn Gly Asp Asp Leu Val Val Ile Cys Glu Ser Ala Gly Xaa Gln 325 330 335 Glu Asp Ala Ala Ser Leu Arg Xaa Phe Thr Glu Ala Met Thr Arg Tyr 340 345 350 Ser Ala Pro Pro Gly Asp Pro Pro Gln Pro Glu Tyr Asp Leu Glu Leu 355 360 365 Ile Thr Ser Cys Ser Ser Asn Val Ser Val Ala His Asp Ala Ser Gly 370 375 380 Lys Arg Val Tyr Tyr Leu Thr Arg Asp Pro Thr Thr Pro Leu Ala Arg 385 390 395 400 Ala Ala Trp Glu Thr Ala Arg His Thr Pro Val Asn Ser Trp Leu Gly 405 410 415 Asn Ile Ile Met Tyr Ala Pro Thr Leu Trp Ala Arg Met Ile Leu Met 420 425 430 Thr His Phe Phe Ser Ile Leu Leu Ala Gln Glu Gln Leu Glu Lys Ala 435 440 445 Leu Asp Cys Gln Ile Tyr Gly Ala Cys Tyr Ser Ile Glu Pro Leu Asp 450 455 460 Leu Pro Gln Ile Ile Glu Arg Leu His Gly Leu Ser Ala Phe Ser Leu 465 470 475 480 His Ser Tyr Ser Pro Gly Glu Ile Asn Arg Val Ala Ser Cys Leu Arg 485 490 495 Lys Leu Gly Val Pro Pro Leu Arg Val Trp Arg His Arg Ala Arg Ser 500 505 510 Val Arg Ala Arg Leu Leu Ser Gln Gly Gly Arg Ala Ala Thr Cys Gly 515 520 525 Lys Tyr Leu Phe Asn Trp Ala Val Lys Thr Lys Leu Lys Leu Thr Pro 530 535 540 Ile Pro Ala Ala Ser Xaa Leu Asp Leu Ser Gly Trp Phe Val Ala Gly 545 550 555 560 Tyr Ser Gly Gly Asp Ile Tyr His Ser Leu Ser Arg Ala Arg Pro Arg 565 570 575

Claims (23)

We claim:

1. A crystalline composition comprising a HCV NS5B polypeptide.

2. The composition of claim 1 wherein the HCV NS5B polypeptide comprises tNS5B.

3. A composition comprising a NS5B protein having at least one amino acid substitution at position 335, 344 or 550 of SEQ ID NO: 1.

4. The composition according to claim 3 wherein the amino acid substitution at position 335 is a threonine to a valine substitution.

5. The composition according to claim 3, wherein the amino acid substitution at position 344 is a valine to an alanine substitution.

6. The composition according to claim 3, wherein the amino acid substitution at position 550 is an arginine to a glutamine substitution.

7. A composition comprising a NS5B protein having at least one amino acid substitution at position 335, 344 or 550 of a histidine-tagged NS5B protein.

8. The composition according to claim 7, wherein the NS5B protein comprises SEQ ID NO: 1.

9. A method of preparing purified, crystalline HCV NS5B comprising the steps of:

(a) stabilizing a NS5B protein preparation in a solution containing a protein stabilizing agent;

(b) subjecting the NS5B protein preparation to cation exchange chromatography in a buffer containing glycine; and

(c) allowing crystals to form in a precipitant containing a protein stabilizing agent, a salt and polyethylene glycol under conditions in which crystallization occurs.

10. The method of claim 9 wherein the NS5B protein preparation comprises tNS5B.

11. The method of claim 9 wherein the glycine is removed from the NS5B protein preparation after cation exchange chromatography.

12. The method of claim 11, wherein the glycine is removed by dialysis.

13. The method of claim 9 wherein the crystals are allowed to form using a microbatch method.

14. The method of claim 9, wherein the crystals are allowed to form using vapor diffusion.

15. The method of claim 9, wherein the protein stabilizing agent is glycerol.

16. The method of claim 15, wherein the glycerol is provided at a concentration of 10% (volume/volume).

17. The method of claim 9, wherein glycine is provided at a concentration of one molar.

18. The method of claim 9, wherein the polyethylene glycol has a molecular weight of 4000-5000 daltons.

19. A machine-readable data storage medium, comprising a data storage material encoded with machine readable data, wherein the data is defined by the structure coordinates of a NS5B polypeptide according to Table 1, or a homologue thereof wherein said homologue comprises alpha carbon atoms that have a root mean square deviation between equivalent alpha carbon atoms of the polypeptide of not more than 3.0 Å.

20. A method of obtaining structural information concerning a molecule of unknown structure by using the structure coordinates set forth in Table 1, comprising the steps of:

(a) generating x-ray diffraction data from said crystallized molecule; and

(b) applying crystallographic phases derived from at least a portion of the structure coordinates set forth in Table 1 to said x-ray diffraction pattern to generate a three-dimensional electron density map of at least a portion of the molecule.

21. The method of claim 20, wherein the molecule is a polymerase.

22. A method of obtaining structural information concerning a molecular complex of unknown structure by using the structure coordinates set forth in Table 1, comprising the steps of:

(a) generating x-ray diffraction data from said crystallized molecule; and

(b) applying crystallographic phases derived from at least a portion of the structure coordinates set forth in Table 1 to said x-ray diffraction pattern to generate a three-dimensional electron density map of at least a portion of the molecule.

23. The method of claim 22, wherein the molecular complex contains a NS5B polypeptide.

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