CN101027321A

CN101027321A - 孕酮受体结构

Info

Publication number: CN101027321A
Application number: CNA2005800271568A
Authority: CN
Inventors: A·M·奥兰德; J·M·威廉; K·马拉吉安; R·J·翁瓦拉
Original assignee: Wyeth LLC
Current assignee: Wyeth LLC
Priority date: 2004-08-20
Filing date: 2005-08-19
Publication date: 2007-08-29
Also published as: WO2006031378A3; US7496489B2; EP1781701A2; AU2005285355A1; CA2575803A1; JP2008510722A; US20060074081A1; BRPI0514528A; WO2006031378A2

Abstract

本发明涉及孕酮受体/配体复合体，以及相关方法和软件系统。

Description

孕酮受体结构

相关申请

本申请要求于2004年8月20日递交的美国临时申请号60/603,242的优先权，其在此处整体引用作为参考。

技术领域

发明背景

孕酮是调节多种生物过程的甾族类激素。孕酮的许多生理作用都是由孕酮受体(PR)介导的。孕酮与孕酮受体之间的相互作用能导致受体活化。从而使孕酮受体从胞浆转运至细胞核内。在细胞核内，孕酮受体可作用如转录激活物而增强特定基因靶标的表达。

发明概述

一般而言，本发明涉及包括结合非甾族配体的PR多肽的晶体蛋白质/配体复合体。PR多肽可以包括PR的配体结合结构域，而非甾族配体可为受体的激动剂或拮抗剂。本发明也涉及利用PR多肽/非甾族配体复合体的三维模型来设计能与PR多肽相互作用的物质，如激动剂或拮抗剂的方法。本发明也描述了相关软件方法。

一方面，本发明描述了包括孕酮受体多肽和非甾族配体的晶体蛋白质-配体复合体。所述非甾族配体为孕酮受体多肽的激动剂或拮抗剂。

另一方面，本发明描述了包括孕酮受体多肽和非甾族配体的晶体蛋白质-配体复合体，其中孕酮受体多肽包括SEQ ID NO：2的氨基酸序列。该晶体蛋白质-配体复合体能衍射X射线至至少约3.5_的分辨率。所述非甾族配体为孕酮受体多肽的激动剂或拮抗剂。

另一方面，本发明描述了包括晶体的组合物，所述晶体包括孕酮受体多肽和非甾族配体。所述非甾族配体为孕酮受体多肽的激动剂或拮抗剂。

另一方面，本发明描述了一种方法，其包括利用三维模型设计与孕酮受体多肽相互作用的物质。该三维模型中包括结合于非甾族配体的孕酮受体多肽，所述非甾族配体为受体多肽的激动剂或拮抗剂。

本发明的另一方面描述了一种方法，其包括利用晶体复合体的三维结构实施合理的药物设计来选择物质。该复合体中包括结合于非甾族配体的孕酮受体多肽，所述非甾族配体为受体多肽的激动剂或拮抗剂，且该方法包括将该物质与受体多肽接触并检测该物质结合多肽的能力。

另一方面，本发明描述了生长包括孕酮受体多肽和非甾族配体的晶体的方法，所述非甾族配体为所述多肽的激动剂或拮抗剂。该方法包括将受体多肽与非甾族配体接触，所生成的晶体能衍射X射线至分辨率至少为约3.5_。

本发明另一方面描述了确定候选物质与孕酮受体多肽结合特征的软件系统。该软件系统包括指令，以使计算机系统接受与结合非甾族配体的孕酮受体多肽结构相关的信息(所述非甾族配体为孕酮受体多肽的激动剂或拮抗剂)，并接受候选物质的相关信息。结合特征的确定是基于与受体多肽结构相关的信息和候选物质相关的信息。

本发明的另一方面描述了用于确定候选物质与孕酮受体多肽结合特征的计算机程序。该计算机程序位于包括大量指令的计算机可读介质上。当由一个或多个处理器执行时，该大量指令能使该一个或多个处理器接受结合非甾族配体的孕酮受体多肽结构的相关信息(所述非甾族配体为孕酮受体多肽的激动剂或拮抗剂)，并接受候选物质的相关信息。结合特征的确定基于受体多肽结构的相关信息和候选物质的相关信息。

另一方面，本发明描述了建立孕酮受体多肽与候选物质结合特征模型的方法。该方法包括软件系统，其可通过接受结合非甾族配体的孕酮受体多肽结构的相关信息(所述非甾族配体为孕酮受体多肽的激动剂或拮抗剂)，来建模结合特征。

另一方面，本发明描述了建立孕酮受体多肽与候选物质结合特征模型的计算机程序。该计算机程序位于存储大量指令的计算机可读介质上。当该大量指令由一个或多个处理器执行时，处理器接受结合非甾族配体的孕酮受体多肽结构的相关信息(所述非甾族配体为孕酮受体多肽的激动剂或拮抗剂)，且处理器建立受体多肽与候选物质结合特征的模型。

另一方面，本发明描述了建立孕酮受体多肽与候选物质结合特征模型的软件系统。该软件系统包括指令，以使计算机系统接受结合非甾族配体的孕酮受体多肽结构的相关信息(所述非甾族配体为孕酮受体多肽的激动剂或拮抗剂)，并建立受体多肽与候选物质结合特征的模型。

多肽的结构信息有助于更深入理解多肽如何在体内作用。例如，蛋白质结构的知识能揭示有助于蛋白质与其配体相互作用的性质，所述配体包括其他蛋白质、效应分子(如激素)及核酸。对于孕酮受体而言，理解此类相互作用有助于设计或选择能用于调节体内孕酮受体活性的配体(如药物)，从而可用于治疗人体。基于结构的建模可用于鉴定能与PR多肽相互作用的配体，从而免除进行昂贵和费时的筛查测定。结构信息也可用于指导修饰已知与PR多肽相互作用的配体，从而产生具有更多所需性质(如结合更紧密或特异性更强)的替代配体。

除非另有说明，此处所用的所有技术或科学术语的含义均与本发明所属领域普通技术人员通常理解者相同。尽管与此处所述者相似或等同的方法和材料可用于本发明的实施或测试中，以下描述了有用的方法和材料。这些材料、方法和实施例仅为说明性的，并不具有限制性。本发明的其他特征和优势从附图和描述、以及权利要求中显而易见。所有本申请中引用的参考文献、待决的专利申请以及公布的专利的内容均在此处直接引用作为参考。如有冲突，以本说明书(包括定义)为准。

附图简述

图1A为电子密度图，显示了结合人PR-LBD的tanaproget。标明了tanaproget的A、B和C环。Tanaproget的苯并_嗪部分由B环和C环组成。

图1B为电子密度图，显示了结合人PR-LBD的tanaproget。

图2A显示了与谷胱甘肽-S-转移酶(GST)(无下划线序列)融合的人孕酮受体配体结合结构域(人PR-LBD)(加下划线序列)的氨基酸序列(SEQ ID NO：1)。在GST和PR-LBD序列的连接处存在凝血酶切割位点(LVPRG(SEQ ID NO：3)，黑体示)。

图2B显示了人PR-LBD的氨基酸序列(SEQ ID NO：2)。根据全长人孕酮受体的氨基酸序列编号氨基酸(见图2C)。

图2C为人孕酮受体的全长序列(GenBank检索号NM_000926；SEQID NO：4)。人PR-LBD的氨基酸以下划线表示。

发明详述

通过X射线晶体学确定结合非甾族激素tanaproget(IUPAC名称：5-(4，4-二甲基-2-硫羰-1，4-双氢-2H-3，1-苯并_嗪-6-基)-1-甲基-1H-吡咯-2-腈；tanaproget为美国药物命名(USAN))的人孕酮受体配体结合结构域(PR-LBD)的结构，并描述于此处。图1A和1B为说明PR-LBD/tanaproget复合体结构的电子密度图。该电子密度图的实证提示结合tanaproget的人PR-LBD的三级结构与结合其天然受体孕酮的人PR-LBD的三级结构非常类似。因此，认为人PR-LBD/tanaproget复合体的晶体结构(见下表2)可用于设计或鉴定也可与PR-LBD相互作用的其他配体，例如非甾族配体。

图2A和2B提供了人PR-LBD氨基酸序列的相关信息，而图2C则提供了人PR全长序列的相关信息。

Tanaproget的化学结构如下所示：

一般而言，可以如所需制备结合tanaproget的人PR-LBD复合体。在某些实施方案中，可如下制备此类复合体。从DNA质粒表达人PR-LBD。该表达受启动子，如诱导型启动子驱动。可以将人PR-LBD表达为具有合适标记的融合蛋白质，所述标记为如谷胱甘肽-S-转移酶(GST)、myc、HA、六聚组氨酸或FLAG标记。该标记有助于将人PR-LBD从细胞中分离。可以在引入融合蛋白质的蛋白酶位点处裂解融合蛋白质，例如在多肽和标记的融合位点处或其附近。在裂解和纯化后，可将人PR-LBD与tanaproget接触。例如，人PR-LBD可在纯化前(例如在裂解多肽标记之前)或纯化后与tanaproget混合。在某些实施方案中，tanaproget可以与纯化前的人PR-LBD混合后纯化。

可以将人PR-LBD与tanaproget组合在溶液中，以获取人PR-LBD/tanaproget复合体的光谱383874806

数据、人PR-LBD/tanaproget复合体的NMR数据或者用于使人PR-LBD/tanaproget复合体晶体生长。例如，可以在存在盐(如钠盐)、聚合物(如聚乙二醇(PEG))和/或有机溶剂时，结晶人PR-LBD/tanaproget复合体。可以通过多种方法生长晶体，例如座滴或悬滴蒸发扩散法(sittingor hanging drop vapor diffusion)。一般而言，可在约4℃至约60℃下进行结晶(例如约4℃至45℃，如约4℃、约15℃、约18℃、约20℃、约25℃、约30℃、约32℃、约35℃、约37℃)。

一般而言，结合tanaproget的人PR-LBD晶体能够衍射X射线至分辨率至约3.5_或更小(例如约3.2_或更小、约3.0_或更小、约2.5_或更小、约2.4_或更小、约2.3_或更小、约2.2_或更小、约2.1_或更小、约2.0_或更小、约1.9_或更小、约1.8_或更小、约1.7_或更小、约1.6_或更小、约1.5_或更小、约1.4_或更小)。在某些实施方案中，结合tanaproget的人PR-LBD晶体能够衍射X射线至分辨率为约1.6_至约2.5_(例如约1.8_至约2.2_)。

在某些实施方案中，结合tanaproget的人PR-LBD晶体属于空间群P2₁，晶胞参数为a＝57.52_，b＝64.50_，c＝70.41_，且b＝95.76°。在某些实施方案中，结合tanaproget的人PR-LBD晶体在不对称单位中还含有两分子人PR-LBD。

可以通过如X射线衍射获取描述晶体的结构数据。可以通过多种射线源、X射线波长和检测器采集X射线衍射数据。在某些实施方案中，可以使用旋转阳极和同步加速器源(如高级光源(ALS)，Berkeley，California；或高级光子源(APS)，Argonne，Illinois)作为X射线源。在某些实施方案中，用于产生衍射数据的X射线波长可为约0.5_至约1.6_(如约0.7_、约0.9_、约1.1_、约1.3_、约1.4_、约1.5_、约1.6_)。在某些实施方案中，使用平面探测器和/或电荷耦合装置(CCDs)作为检测器。

结合tanaproget的人PR-LBD复合体晶体的X射线衍射数据可用于获取复合体中的原子结构坐标。这些结构坐标为Cartesian坐标，描述原子在三维空间中相对于复合体中其他原子的位置。例如，表2中列出的结构坐标为结合tanaproget的人PR-LBD晶体复合体的结构坐标。这些结构坐标描述了人PR-LBD中原子彼此之间的位置关系、人PR-LBD中原子相对于tanaproget中原子的位置以及tanaproget中原子彼此之间的位置关系。可以通过数学处理精修复合体的结构坐标，如通过倒置或整数加或减。这样得到的结构坐标为相对坐标。例如，描述结合tanaproget的PR-LBD中原子位置的结构坐标并不受表2中实际x、y和z坐标的具体限制。

结合tanaproget的人PR-LBD复合体的结构坐标可用于获取复合体、复合体片段、PR-LBD或PR-LBD片段的表示(例如二维表示或三维表示)。此类表示可用于多种应用，包括如可视化、鉴定及表征多肽活性部位。在某些实施方案中，三维表示包括表2中人PR-LBD的结构坐标士氨基酸中α碳原子的均方根偏差(不超过约1.5_，如不超过约1.0_，或不超过约0.5_)。均方根偏差为均值方差算术平均值的平方根，是表示与结构坐标间偏差或变化的一种方式。氨基酸的保守性置换(见下文讨论)会使产生的分子表示的结构坐标在所述均方根偏差范围内。例如两个相互存在保守性氨基酸置换的多肽分子模型，其主链原子坐标可位于一定rms偏差内，例如小于约1.5_(例如小于约1.0_，小于约0.5_)。多肽的主链原子包括α碳原子(C_α或CA)、羰基碳原子(C)以及酰胺氮原子(N)。

多种软件程序可对结构坐标的集合进行图像表示，得到结合tanaproget的人PR-LBD的复合体或其片段的表示。一般而言，此类表示应当准确反映(相对地和/或绝对地)结构坐标或来自结构坐标的信息，如特征间的距离或角度。在某些实施方案中，该表示为二维图形，如立体二维图形。在某些实施方案中，该表示为交互式二维显示，例如交互式立体二维显示。交互式二维显示的实例如，能够旋转以展示多肽、多肽片段、复合体和/或复合体片段不同面的计算机演示。在某些实施方案中，该表示为三维表示。例如，三维模型可为分子结构的物理模型(如球棍模型)。又例如，三维表示可以为分子结构的图像表示(例如计算机显示器上出现的图画或图形)。当二维表示反映了三维信息时(如通过应用透视、阴影或通过离观者近的特征阻断离观者远的特征)，二维图形表示(如图画)可对应于三维表示。在某些实施方案中，可以在多于一个水平上建立表示的模型。例如，如果三维表示中包括多肽如结合tanaproget的人PR-LBD复合体，则可在一个或多个不同结构水平上表示该多肽，如一级结构(氨基酸序列)、二级结构(如α螺旋和β折叠)、三级结构(整体折叠)，以及四级结构(寡聚状态)。一种表示可以包括不同的具体程度。例如，表示中可包括蛋白质二级结构特征的相对位置，而不包括具体原子的位置。更为详细的表示中可以包括如原子的位置。

在某些实施方案中，表示中可含有除了结合tanaproget的人PR-LBD复合体中原子结构坐标以外的信息。例如，表示可以提供有关溶剂可进入表面的形状、模型中原子的范德瓦尔斯半径以及溶剂(如水)的范德瓦尔斯半径的信息。其他可从表示中得到的特征包括如，静电势、大分子结构内部空间或口袋的位置，以及氢键和盐桥的位置。

通过利用人PR-LBD或其片段，或结合tanaproget的人PR-LBD复合体或其片段的表示的方法，可以鉴定或设计与人PR-LBD相互作用的物质。表示的实例类型包括上述表示。在某些实施方案中，表示可以为类似多肽、多肽片段、复合体或复合体片段。通过实施候选物质与表示间的计算机拟合分析，可以设计或鉴定与该表示相互作用的候选物质。一般而言，该物质为分子。物质的实例包括多肽、核酸(包括DNA或RNA)、甾族化合物或非甾族类有机化合物。物质可为配体，且作用为如激动剂或拮抗剂。与多肽(如PR多肽)相互作用的物质能够与多肽发生暂时或稳定的相互作用。此处提及的任一种作用力都可介导该相互作用，包括如氢键、静电力、疏水相互作用以及范德瓦尔斯相互作用。

如上所述，X射线晶体学可用于获取结合tanaproget的人PR-LBD复合体的结构坐标。然而，也可利用其他技术包括NMR技术得到此类结构坐标。通过光谱技术(如旋光色散(ORD)、圆二色性(CD))、同源性建模及计算机方法(如包括来自分子力学或来自动力学测定的数据的计算机方法)可得到额外的结构信息。

在某些实施方案中，X射线衍射数据可用于构建结合tanaproget的人PR-LBD复合体或其片段的电子密度图，而该电子密度图可用于得到结合tanaproget的人PR-LBD复合体或其片段的表示(例如二维表示、三维表示)。创建电子密度图一般涉及利用有关X射线散射相位的信息。可通过如衍射数据或增补衍射试验中提取相位信息，完成电子密度图的构建。从X射线衍射数据中计算相位的方法包括例如多波长反常色散(MAD)、多重同晶置换(MIR)、多重同晶置换反常色散(MIRAS)、单重同晶置换反常色散(SIRAS)、倒易空间溶剂平滑法(reciprocal space solvent flattening)、分子置换或其组合。这些方法通过对天然蛋白质进行同晶结构修饰产生相位信息，例如通过加入重原子或改变已有重原子的散射强度后测量天然蛋白质及每一修饰形式的衍射振幅。如果已知添加的重原子位置或其散射强度的改变，则可以通过解一组同相位方程确定每一衍射X射线的相位。可以利用计算机程序，例如SHELXS(Sheldrick，Institut Anorg.Chemie，G_ttingen，Germany)来鉴定重原子位点的位置，而可利用计算机程序如MOSFLM、SCALA、SOLOMON和SHARP(“The CCP4 Suite：Programs for Protein Crystallography，”Acta Crystallogr.Sect.D，54：905-921，1997；deLa Fortelle和Brigogne，Meth.Enzym.276：472-494，1997)处理衍射数据。确定相位后就能构建多肽或复合体的电子密度图。

将电子密度图与已知多肽或已知复合体(例如含有结合配体的多肽的复合体)的三维模型比对，可利用电子密度图得到多肽、复合体、或多肽或复合体片段的表示。该一过程产生了对比模型，显示计算的电子密度图与已知多肽或已知复合体模型的差异程度。然后通过一轮或多轮(例如2轮、3轮、4轮、5轮、6轮、7轮、8轮、9轮、10轮)精修对比模型，使其更好地拟合电子密度图。软件程序如CNS(Brunger等人，ActaCrystallogr.D54：905-921，1998)可用于精修这一模型。可以通过如R_work或R_free值测量对比模型的拟合质量。R_work或R_free值较小一般提示拟合度更好。可以调整对比模型中的错误比对，提供精修的对比模型和更低的R_work或R_free值。这些调整可基于人PR-LBD、tanaproget、已知多肽和/或已知复合体的相关信息(如序列信息)。例如，在使用已知结合配体的多肽的复合体模型的实施方案中，调整可包括用tanaproget取代已知复合体中的配体。又例如，在某些实施方案中，调整可包括用人PR-LBD相应位点上的氨基酸取代已知多肽中的氨基酸。当对精修对比模型的调整达到与电子密度图最佳拟合时，产生的模型即为确定的描述X射线数据来源的多肽或复合体(如PR-LBD/tanaptoget复合体)的模型。此类过程的方法公开于如Carter和Sweet编辑，“Macromolecular Crystallography”， Methods in Enzymology，277卷，B部分，New York：Academic Press，1997及其中的文章，例如Jones和Kjeldgaard，“Electron-Density Map Interpretation”第173页，以及Kleywegt和Jones，“Model Building and Refinement Practice”第208页。

在某些实施方案中，根据X射线衍射数据得到的结合tanaproget的人PR-LBD的电子密度图，比对已确定的结合人PR-LBD的孕酮(如蛋白质数据库(Protein Databank)识别号1a28)的结构模型，可以得到结合tanaproget的人PR-LBD的表示。在建模过程中可以使用的调整包括用tanaproget取代孕酮。

可编程使机器如计算机存储结合tanaproget的人PR-LBD复合体的结构坐标，同时还有能够在与该机器连接的显示器上产生该结构坐标图形表示的程序。或者或此外，可设计和/或使用软件系统以接受和储存结构坐标。该软件系统能产生结构坐标的图像表示。该软件系统也能进入外部数据库以鉴定与人PR-LBD具有相似结构特征的化合物(如多肽)，和/或鉴定一种或多种候选物质，所述候选物质的特征使其可与人PR-LBD相互作用。

具有含结构数据的存储器或含此类数据的软件系统的机器有助于PR激动剂和/或PR拮抗剂的合理设计或选择。例如，此类机器或软件系统有助于评估某一物质与结合tanaproget的人PR-LBD复合体连接的能力，或有助于建模与PR-LBD结构或序列同源性相关的化合物或蛋白质。

该机器能产生结合tanaproget的人PR-LBD复合体或其片段的表示(如二维表示、三维表示)。例如，软件系统能使机器产生此类信息。该机器可包括机器可读的数据储存介质，其中包括用机器可读数据编码的数据储存材料。该机器可读数据可包括结合tanaproget的人PR-LBD复合体或其片段的原子的结构坐标。机器可读储存介质(如数据储存材料)包括，如常规计算机硬驱、软盘、DAT磁带、CD-ROM、DVD以及其他磁性介质、磁光介质、光介质及适用于机器(如计算机)的其他介质。该机器也可具有工作存储器用于储存处理机器可读数据的指令，还可具有耦联于工作存储器及机器可读数据储存介质的中央处理器(CPU)，以将机器可读数据处理成所需的三维表示。显示器可连接于CPU，从而可使用户看到三维表示。因此，当与用数据使用指令编程的机器(例如加载一个或多个此处所述程序的计算机)一同使用时，该机器能够显示此处所述的任一多肽、多肽片段、复合体或复合体片段的图形表示(如二维图形表示、三维图形表示)。

显示器(如计算机显示器)能够显示结合tanaproget的人PR-LBD复合体或其片段的表示。用户能够观察该表示，并利用来自表示的信息建立包括tanaproget以外物质的复合体或其片段的模型。通过如改变现有的人PR-LBD/tanaproget复合体的表示，可产生该模型。任选地，用户可在结合tanaproget的人PR-LBD的表示上添加某一物质的三维模型。该物质可为人PR-LBD的激动剂(如候选激动剂)或人PR-LBD的拮抗剂(如候选拮抗剂)。在某些实施方案中，该物质可为已知化合物或化合物片段。在某些实施方案中，该物质可为未知的化合物或未知化合物的片段。

物质的形状需要与活性部位形状互补。在物质原子和PR多肽原子之间存在优选的距离或距离范围。距离长于优选距离可能伴有物质与活性部位(例如人PR-LBD)之间的弱相互作用。距离短于优选距离可能伴有会减弱物质及多肽间相互作用的排斥力。当原子间距离太短时可产生空间冲突。两个原子间过分接近会产生空间冲突，例如当两个原子间的距离短于其范德瓦尔斯半径之和时。若存在空间冲突，用户可以调整物质与PR多肽间的相对位置(例如物质的刚体平移或旋转)，直至减轻空间冲突。用户可调整物质或物质附近的PR多肽的构象，以减轻空间冲突。也可通过改变物质结构来消除空间冲突，例如通过将“大基团”(如芳香环)改变为较小基团如甲基或羟基基团，或通过将刚性基团改变为能容纳不产生空间冲突的构象的柔性基团。静电力也会影响物质与配体结合结构域之间的相互作用。例如，静电特性可为削弱物质和PR多肽间相互作用的排斥力。改变该物质的带电量(例如通过用中性基团取代带正电基团)能够解除静电排斥。

在多肽/物质模型中能评价影响tanaproget与人PR-LBD间结合强度的作用力。这些作用力可包括如氢键、静电力、疏水相互作用、范德瓦尔斯相互作用、偶极-偶极相互作用、π-堆积力，以及阳离子-π堆积相互作用。用户能可视地评价这些作用力，例如通过注意氢键供体/受体对以适合氢键的距离和角度排列。基于该评价，用户能改变模型从而发现PR多肽与物质间更有利的相互作用。模型的改变可包括改变多肽的三维结构而不改变其化学结构，如通过改变氨基酸侧链的构象或主链二面角。模型的改变也可包括如上述改变物质的位置或构象。模型的改变还可包括改变物质的化学结构，如通过基团的取代、添加或除去。例如，若PR多肽上的氢键供体位于物质的氢键供体附近，则用户可以用氢键受体替代物质上的氢键供体。

可以调整物质和PR多肽间的相对位置或其构象，以寻找某一特定物质与PR多肽的最佳结合几何结构。最佳结合几何结构的特征在于，如有利的氢键距离和角度、最大的静电吸引力、最小的静电排斥力、疏水部分与水性环境间的隔离、及不存在空间冲突。最佳几何结构的计算能量可为PR多肽/物质复合体的一组可能的几何结构中最低者。可通过如分子力学或分子动力学计算确定最佳几何结构。

可以产生一系列结合tanaproget的人PR-LBD复合体的表示，其中tanaproget由不同物质取代或覆盖。对于每一表示均可计算出一个评分。该评分能描述如人PR-LBD与物质间预期的相互作用强度。该评分能反映上述影响结合强度的因素之一。该评分也可为反映多于一种因素的总分。根据其评分可以对不同物质分类。

可以自动的方式由机器实施物质设计中的步骤。例如，可以在机器内编程PR-LBD的表示及候选物质的表示。机器会找到每一候选物质与活性部位间的最佳结合几何结构，并计算出评分以确定其中哪些物质有可能与人PR-LBD相互作用最强。

可以设计和/或实现软件系统以辅助这些步骤。用于产生此类三维模型或实施必要拟合分析的软件系统(如计算机程序)包括但不仅限于：Accelrys，Inc.(San Diego，CA)的MCSS、Ludi、QUANTA、Insight II、Cerius2、CHARMm和Modeler；TRIPOS，Inc.(St.Louis，MO)的SYBYL、Unity、FleXX和LEAPFROG；AUTODOCK(Scripps Research Institute，La Jolla，CA)、GRID(Oxford University，Oxford，UK)；DOCK(Universityof California，San Francisco，CA)；以及Flo⁺和Flo99(Thistlesoft，MorrisTownship，NJ)。其他有用的程序包括Openeye Scientific Software(SantaFe，NM)的ROCS、ZAP、FRED、Vida和Szybki；Schrodinger，LLC(Portland，OR)的Maestro、Macromodel和Glide；MOE(ChemicalComputing Group，Montreal，Quebec)、Allegrow(Boston De Novo，Boston，MA)、CNS(Brunger等人，Acta Crystall.Sect.D 54：905-921，1997)以及GOLD (Jones等人，J.Mol.Biol. 245：43-53，1995)。通过MOLSCRIPT、RASTER3D或PYMOL(Kraulis，J.Appl.Crystallogr. 24：946-950，1991；Bacon和Anderson，J.Mol.Graph. 6：219-220，1998；DeLano，ThePYMOL Molecular Graphics System(2002)DeLano Scientific，San Carlos，CA)，结构坐标也可用于可视化PKCθ的三维结构。

例如，不论是激动剂还是拮抗剂的物质，都可通过筛选合适的数据库选择之，可通过分析未结合人PR-LBD的空间构型和电势、结合适当的软件系统从头设计之，和/或利用孕酮受体或其他激素受体的已知激动剂或拮抗剂的特性来设计。该方法可用于设计或选择人PR-LBD的激动剂或拮抗剂。可以设计和/或实现软件系统以辅助数据库检索，和/或物质的选择和设计。

一旦物质得以设计或鉴定，可以获取或合成该物质并进一步评估其对人PR-LBD活性的作用。例如，可通过将该物质接触人PR-LBD并测定其对多肽活性的影响来评估该物质。评估物质的方法包括体外或体内的活性测定。活性测定可为如基于细胞的测定。根据物质对人PR-LBD的作用，该物质可作为人PR-LBD活性的激动剂或拮抗剂。也可当存在孕酮时，使物质接触多肽以确定该物质是否抑制孕酮与多肽的结合。使含有结合所鉴定的物质的人PR-LBD的晶体生长，并通过X射线晶体学确定其结构。基于第一种物质与人PR-LBD的相互作用，可以设计或鉴定第二物质。

多种分子分析和合理的药物设计技术进一步公开于如美国专利号5,834,228、5,939,528和5,856,116中，以及PCT申请号PCT/US98/16879(公布为WO99/09148)中。

虽然已描述了某些实施方案，其他实施方案也包括在内。

例如，虽然已描述了涉及人PR-LBD和tanaproget的实施方案，更一般而言，此处的描述还针对任何PR多肽和任何非甾族配体。

PR多肽可为全长成熟多肽，包括PR多肽任一同种型的全长氨基酸序列。同种型为一级结构不同的蛋白质若干多重形式之一。例如，人孕酮受体具有至少两种同工型，Pr-B(全长PR)和Pr-A(N末端截短的PR)。这两种同工型转录自同一基因，但具有不同的翻译起始位点。因此，除了Pr-B含有另外164个N末端氨基酸外，这两种同工型完全相同。同工型中含有位于中心的相同DNA结合结构域，其N末端侧翼为转录活化功能-1(AF-1)结构域，C末端为含有核定位信号的铰链区和配体结合结构域(PR-LBD)。第二个转录活化功能结构域(AF-2)位于PR-LBD中。

PR多肽可以为PR的片段，例如其配体结合结构域、DNA结合结构域、蛋白质相互作用结构域(例如活化结构域)，或其组合。

PR多肽可具有活性部位。一般而言，活性部位中可包括配体结合位点，或磷酸化、糖基化、烷基化、酰基化或其他共价修饰位点。配体结合位点中可包括实际结合位点邻近的额外结合位点，后者可能会与配体相互作用而影响活性。PR多肽活性部位可包括SEQ ID NO：2的氨基酸。例如，PR多肽活性部位可包括SEQ ID NO：2中定义的Ile699、Ala701、Leu714、Leu715、Leu718、Asn719、Leu721、Gln725、Trp755、Met756、Met759、Val760、Leu763、Arg766、Ser767、Tyr777、Phe778、Ala779、Leu782、Phe794、Leu797、Lys798、Met801、Ile804、Leu887、His888、Tyr890、Cys891、Asn893、Thr894、Phe895、Ser898、Leu901、Val903、Phe905、Met909、Ile913和Leu917中的一个或多个氨基酸。

PR多肽的氨基酸编号可能与此处所列有所不同，PR多肽的序列中可含有可产生相同三维结构的某些保守性氨基酸置换。例如，PR-LBD的编号可以与图2B中所示的有所不同，而该PR-LBD序列中可含有保守性氨基酸置换但仍产生与表2坐标定义、图1A和1B显示的相同结构。通过观察相关氨基酸序列或利用可购买的同源性软件程序(如MODELLAR，MSI，San Diego，CA)，很容易鉴定出其他同工型或类似物中的相应氨基酸和保守性置换。

类似物为具有保守性氨基酸置换的多肽。保守性置换可包括将氨基酸换为另一种与被替代氨基酸极性相似、空间排列相似、或属于同一类型(例如疏水、酸性或碱性)的氨基酸，还包括那些在鉴定和设计与多肽(如PR-LBD)相互作用的物质时、以及分子置换分析和/或同源性建模中，对PR多肽的三维结构无重要影响的置换。

PR多肽可来自非哺乳动物或哺乳动物物种。哺乳动物PR多肽来自如人类。非人类哺乳动物的实例包括非人灵长类(例如猴或猿)、小鼠、大鼠、山羊、奶牛、公牛、猪、马、绵羊、野猪、海獭、猫和狗。非哺乳动物物种实例包括鸡、火鸡、虾、鳄和鱼。

又例如，虽然描述了以tanaproget为配体的实施方案，更一般而言其他非甾族类化合物也可用作配体。例如，无意受理论限制，基于来自晶体复合体结构的结合tanaproget的人PR-LBD的表示，认为：tanaproget中腈N原子与人PR-LBD的Gln725和Arg766侧链形成氢键；tanaproget中苯并_嗪N原子与人PR-LBD的Asn719侧链氧形成氢键；在人PR-LBD的Leu797和tanaproget的苯并_嗪部分的疏水区域(其中包括4位的甲基取代基对)间发生疏水相互作用；而人PR-LBD的Thr894和tanaproget的硫间发生静电相互作用。

无意受理论限制，基于该信息，认为能与人PR-LBD发生一种或多种相似的相互作用的其他非甾族化合物也能作为如人PR-LBD的配体(如激动剂、拮抗剂)。此非甾族化合物可具有以下结构：

其中A、B和C代表环系统，B和C为稠合环，L为接头部分。

一般而言，环A、B和C均各自由至少4个原子(如5个原子、6个原子、7个原子、8个原子、9个原子、10个原子、11个原子、12个原子、13个原子、14个原子)独立组成。环A、B和/或C中的一个或多个原子(如1个原子、2个原子、3个原子、4个原子)可独立为杂原子(如N、S、O)。在某些实施方案中，环B和C形成吲哚、羟吲哚、硫代吲哚、苯并噻吩、苯并呋喃、苯并噻唑、苯并咪唑、苯并_嗪或苯并噻嗪。在某一实施方案中，环B和C能形成具有至少一个4位疏水取代基的苯并_嗪环。在另一实施方案中，苯并_嗪环具有至少一个4位附近(如5位)的疏水取代基。苯并_嗪衍生物描述于如美国专利号6,562,857中，其在此处引用作为参考。环A可为如吡咯、呋喃、噻吩、咪唑、_唑或苯基。在某些实施方案中，环A、B和/或C可各自独立包括一个或多个(如1个、2个、3个、4个)取代基(如一个或多个可与人PR-LBD发生有利相互作用的取代基，例如通过氢键、疏水相互作用和/或静电相互作用)。取代基的实例包括羟基取代基、氨基取代基、氰基取代基、硝基取代基、肟取代基、硫羟取代基、酰氨基取代基、氧代取代基、烷基取代基(如具有1-6个碳原子)、烯基取代基(如具有2-6个碳原子)、炔基取代基(如具有2-6个碳原子)、芳基取代基如具有6-20个碳环原子的芳香碳环单-或多环系统、环状取代基如具有3-14个环原子的饱和或部分饱和的单-或多环碳环系统、杂芳基取代基如具有5-14个环原子的芳香杂环单-或多环系统(其中1、2、3或4个环原子选自N、O或S)、杂环基取代基如具有3-14个环原子的饱和或部分饱和单-或多环碳环系统(其中1、2、3或4个环原子选自N、O或S，以及卤素(如氟、氯、溴、碘))。虽然在某些实施方案中，取代基本身可为与人PR-LBD的氢键供体或受体，在其他实施方案中，取代基可通过一个或多个溶剂分子如水与人PR-LBD的部分形成氢键。

一般而言，L可为直接化学键，或L可由化学部分所组成，例如烷基部分(如具有1-6个碳原子)、烯基部分(如具有2-6个碳原子)、炔基部分(如具有2-6个碳原子)、醚部分、硫醚部分、酰氨基部分、羰基部分或磺酰基部分。在某些实施方案中，L由多个部分组成(例如磺酰基部分与烷基部分结合)。

尽管描述了含有稠合在一起的环B和C的非甾族化合物的实施方案，在某些实施方案中，环B和C可以由化学接头相连。接头的实例如上所述。在某些实施方案中，不含有环B。例如，可以用连接环C和环A的接头部分代替环B。例如，接头部分可以具有足够长度以允许环A和人PR-LBD的Glu725或Arg766中的一个或两个之间，以及环C和人PR-LBD的Asn719、Thr894或Cys891中的一个或多个之间发生有利的相互作用。例如，可以用烯基接头如支链烯代替环B，从而能提供足够的长度、结构刚性以及必要时体积(例如接头部分可以包括支链烯基部分)。

下列实施例为说明性，而不意在作为限定。

实施例

在大肠杆菌BL21(Stratagene)中以氨基末端谷胱甘肽-S-转移酶(GST)融合蛋白质的形式表达人孕酮配体结合结构域(PR-LBD)。将该PR-LBD结构域编码序列克隆入tac转录调控下的pGEX质粒(Amersham Pharmacia Biotech)中。凝血酶切割位点(LVPRG，SEQ ID#3)位于GST和PR-LBD区域的分界处(凝血酶在R和G之间切割)。该融合蛋白质的序列如图2A所示。凝血酶切割后的PR-LBD多肽序列如图2B所示。

在Biostat 10升发酵罐(B.Braun Biotech)内实施细菌生长和蛋白质表达。用100mL预培养物接种10升培养基(发酵盐、葡萄糖、氨苄西林、微量金属和酵母提取物培养基)并在25℃下扩增过夜。诱导前15分钟，将容器温度降低至15℃，并加入5ml 100％乙醇中的66mM孕酮(Sigma-Aldrich，St.Louis，MO)。在5.4 OD600吸光度单位密度时，加入异丙基-β-D-硫代半乳糖苷(IPTG，Fisher)至终浓度1.0mM，诱导培养物。诱导时及其后表达过程中每15分钟再次加入5ml等份的66mM孕酮(共计4小时，孕酮终浓度660μM)。诱导4小时后，收集培养物得到158.76g湿重细胞。据SDS-PAGE估计，目标蛋白质代表了总细胞蛋白质的5-7％。对PR-LBD的成功分离很大程度上取决于在表达(可能为确保恰当的蛋白质折叠)及纯化时含有PR配体。见如Williams和Sigler，Nature393：392-396，1998；Tanenbaum等人，Proc.Natl.Acad.Sci.USA95：5998-6003，1998；以及Matias等人，J.Biol.Chem. 275：26164-26171，2000。在纯化中用tanaproget代替孕酮。

将20g冰冻细胞悬浮于300mL 50mM HEPES pH7.3、150mM NaCl、5mM EDTA、10％甘油、5mM二硫苏糖醇(DTT)中，其中含有0.33mM蛋白质酶抑制剂氨乙基苯磺酰氟(AEBSF，Sigma-Aldrich)、0.3m蛋白质酶抑制剂混合物(Sigma-Aldrich目录号8849)和5μM孕酮(孕酮以如二甲亚砜的50mM贮存液保存)。通过微流化仪(microfiuidizer )( Midrofluidics，Newton，MA)破坏细胞。在约40,000g下离心2.5小时移除细胞碎片以及聚集的GST/PR-LBD。加入CHAPS(Sigma)至1.5％，并使该溶液通过0.45微米硝化纤维素滤器并贮存过夜。

通过亲和层析初步纯化GST/PR-LBD融合蛋白质。使过滤溶液以约1mL/分钟的流速依次通过2个含GSTrap FF谷胱甘肽-琼脂糖凝胶层析介质(Amersham Bioscience)的5mL柱。先用50mL 50mM HEPES pH7.3、150mM NaCl、5mM EDTA、10％甘油，然后用50mL含有50μMtanaproget的相同溶液洗涤树脂。用含12mM还原型谷胱甘肽(Sigma)的50mM HEPES pH7.3、100mM NaCl、10％甘油、0.1％辛基-β-葡糖苷和50μM tanaproget洗脱GST/PR-LBD。收集5mL级分。通过SDS-PAGE鉴定那些含有GST/PR-LBD的级分并合并。一般而言，合并的级分总体积为30-40mL。加入凝血酶至25,000 NIH单位/mL。将溶液温育过夜进行特异性蛋白酶解。

用4倍体积的10mM HEPES pH7.3、10％甘油、5mM DTT、0.1％辛基-β-葡糖苷和50μM tanaproget稀释溶液。使溶液以1mL/分钟的流速通过HiTrap SP FF硫代丙基-琼脂糖凝胶(Amersham Bioscience)的1mL柱。用5mL 10mM HEPES pH7.3、20mM NaCl、10％甘油、0.1％辛基-β-葡糖苷和1μM tanaproget(tanaproget为50mM的二硫亚砜贮存液保存)洗涤柱。用15mL 20mM至220mM的氯化钠梯度液(其他成分同上)从柱上洗脱PR-LBD。收集1mL级分，利用SDS-PAGE定位PR-LBD；而那些含PR/LBD浓度为1至2mg/mL的级分直接用于结晶。

在结晶前，利用SDS-PAGE确定PR-LBD/tanaproget复合体的均质性。该蛋白质具有由MALDI质谱法确定的预期质量(～29,800Da)。该蛋白质在大小排阻层析中表现为单一种类。与对照蛋白质相比，保留体积与PR-LBD二聚体相一致。仅将那些不含有任何可检测孕酮的PR-LBD/tanaproget复合体制备物用于结晶。在盐酸胍中变性蛋白质后，通过反相层析分析已结合的配体。

于18℃下通过悬滴蒸汽扩散法使晶体生长。液滴中含有2.0μL蛋白质贮存液(5mg/mL蛋白质、10mM HEPES pH7.3、10％甘油、5mM DTT、～100mM NaCl、0.1％辛基-β-葡糖苷、1μM tanaproget)，混合1.0μL孔溶液(8％PEG 3350(Hampton Research)、300mM MgSO₄、50mM PIPES pH6.5、10％甘油)以及0.5μL 1，3-丙二醇(40％v/v，HamptonResearch)，并对1mL孔溶液平衡。2-6周内生长出菱形晶体，直径约50μm。

多种硫酸盐可使上述条件下生长出众多小晶体。向液滴中加入1，3-丙二醇(40％v/v)会减少晶核形成的数目，从而能长出更少、更大的单晶。该晶体属于空间群P2₁，晶胞参数为a＝57.52_，b＝64.50_，c＝70.41_，且β＝95.76°，并在不对称单位内含有2分子PR-LBD，提示溶剂含量为44％。将晶体拖过含20％乙二醇和80％孔溶液的冰冻保护溶液，并在液氮中迅速冷却。在R轴4探测器上记录衍射数据。利用Denzo and Scalepack程序(Otwinowski和Minor，Methods Enzymol.276：307-326，1997)积分并调整强度。

以PR-LBD/孕酮结构的蛋白质模型(Williams和Sigler，Nature393：392-396，1998)为搜索模型，通过分子置换求解结构。经过利用CNS(Brunger等人，Acta Crystallogr.D54：905-921，1998)的几个迭代循环和模型改进，放置tanaproget并精修之。R_work和R_free的终值分别为19.62％和23.74％。表1总结了数据采集参数和结果。

表1.X射线衍射数据采集的统计

数据采集

晶系	单斜晶系
晶系	单斜晶系	空间群	P2₁
晶胞大小	A＝57.52_，b＝64.50_，c＝70.41_，β＝95.76°	空间群	P2₁
晶胞大小	A＝57.52_，b＝64.50_，c＝70.41_，β＝95.76°	数据采集温度	-180℃
晶体数	1	数据采集温度	-180℃
晶体数	1	放射源	Rigaku旋转阳极X射线发生器
X射线波长	1.54179_	放射源	Rigaku旋转阳极X射线发生器
X射线波长	1.54179_	数据分辨率范围	30.0-2.0_
最大分辨率	2.0_	数据分辨率范围	30.0-2.0_
最大分辨率	2.0_	R_出现 ^a	4.9％(17.6％)
完全性	100.0％(99.9％)	R_出现 ^a	4.9％(17.6％)
完全性	100.0％(99.9％)	总反射	147,224
唯一反射	34,825	总反射	147,224
唯一反射	34,825	I/σ(I)	26.9(8.3)

相位与精修

分子精修模型	1a28.pdb(PR-LBD/孕酮)
分子精修模型	1a28.pdb(PR-LBD/孕酮)	构建体(aa)	PR-LBD(675-933)
化合物(配体)	tanaproget	构建体(aa)	PR-LBD(675-933)
化合物(配体)	tanaproget	每个不对称单位的PR-LBD分子数	2
精修分辨率范围	20.0-2.0_	每个不对称单位的PR-LBD分子数	2
精修分辨率范围	20.0-2.0_	R_work	19.62％
R_free	23.74％	R_work	19.62％
R_free	23.74％	非氢蛋白质原子数目	4072
水分子数目	179	非氢蛋白质原子数目	4072

理想结合长度的RMS偏差	0.0057_
理想结合长度的RMS偏差	0.0057_	理想结合角度的RMS偏差	1.132°
^aR_merge \|I_h-<I_h>\|/I_h，其中<I_h>为对称当量(symmetry equivalents)上的平均强度。括号内的数字反应了最后shell的统计。^bR_work＝\|\|F_obs\|-\|F_calc\|\|/\|F_obs\|^cR_free等同于R_work，但从精修过程省略的反射中随机选择5％计算得到。		理想结合角度的RMS偏差	1.132°

精修模型包括两个晶体不对称单位的PR-LBD分子，各自结合一个激动剂。Tanaproget填入掩藏的疏水配体结合口袋，占据大致与孕酮相同的区域。

PR-LBD中保留了核受体配体结合结构域的主要特征。含有10个螺旋(根据标准甾族受体命名法，丢失了螺旋2，而螺旋10和11连续)，其中螺旋3、5、7、11和12参与形成配体结合口袋。晶体中的两个PR-LBD分子形成了以一个亚基的螺旋11与另一亚基的螺旋12相互作用为中心的二聚体。

PR-LBD/tanaproget的三级结构与PR-LBD/孕酮非常类似。Tanaproget占据了与孕酮相同的结合口袋。见图1A和1B，展示了配体相无偏、等值线为1.2σ的tanaproget结合PR-LBD的3F_obs-2F_calc实验图。将PR-LBD/tanaproget复合体的结构与PR-LBD/孕酮复合体重叠，揭示1-甲基-1H-吡咯-2-腈环大致位于孕酮的A和B环之间，而1，4-二氢-3，1-苯并_嗪-2-硫酮部分(“苯并_嗪”)就位于孕酮的C和D环上方，其方向为孕酮中突出甲基基团的方向。

Tanaproget通过多种方式模拟孕酮与PR-LBD配体结合口袋间的相互作用。位于孕酮A环中3-酮基取代基旁约0.6_的腈基与Gln725和Arg766的侧链形成氢键。与之类似，孕酮3-酮基与Gln725和Arg766的侧链相互作用，并维持氢键网络，其对A环3位含氧原子的甾族化合物提供特异性。苯并_嗪部分通过类似的疏水相互作用，占据了与孕酮环C和D大致相同的空间。苯并_嗪中的硫似乎延伸超出了孕酮C17的甲基酮取代基以外。Tanaproget在苯并_嗪氮和Asn719侧链氧之间形成的氢键中，还具有与蛋白质有利的相互作用。螺旋6和螺旋7间的环包括氨基酸788-794，相对于PR-LBD/孕酮进行了重排。然而该重排似乎并非直接由于配体不同所致，因为该区域内tanaproget与PR-LBD间的最短距离为5_，即从苯并_嗪的一个tanaproget甲基取代基到Phe794侧链的距离。该结构提示tanaproget的硫原子可能与PR-LBD的Thr894形成了弱相互作用，并且苯并_嗪分子中的疏水区域与受体LBD的Leu797间形成了有利的疏水相互作用。

在不对称单位的一个分子(分子“A”)中若干侧链可经实验电子密度很好地定义，而在另一个(分子“B”)中则做不到。这些侧链包括：Met908、Phe794、Trp755和Leu714。Met908在分子“A”中有些混乱，其在电子密度中具有一种以上的旋转异构体。

表2.结构坐标

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1 CB GLN A 6822 CG GLN A 6823 CD GLN A 6824 OE1 GLN A 6825 NE2 GLN A 6826 C GLN A 6827 O GLN A 6828 N GLN A 6829 CA GLN A 6821O N LEU A 68311 CA LEU A 68312 CB LEU A 68313 CG LEU A 68314 CD1 LEU A 68315 CD2 LEU A 68316 C LEU A 68317 O LEU A 68318 N ILE A 68419 CA ILE A 68420 CB ILE A 68421 CG2 ILE A 68422 CG1 ILE A 68423 CD1 ILE A 68424 C ILE A 68425 O ILE A 68426 N PRO A 68527 CD PRO A 685	-7.348-6.839-6.509-7.383-5.240-6.989-6.920-5.169-6.321-7.640-8.315-9.448-10.757-11.685-11.420-7.338-7.630-6.175-5.173-4.119-3.298-4.798-5.754-4.435-3.823-4.482-5.212	13.17914.22913.64813.12913.73211.0079.82412.69712.09711.41210.46411.15611.41812.27510.0919.8468.81510.4719.98311.06010.63312.40012.3618.7328.7247.6577.563	57.74958.72560.08960.78560.47656.57756.91556.66757.40455.49354.61853.85154.60353.74954.94553.62753.02753.47052.52652.21551.01451.92150.76152.99654.06352.19050.914	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	59.3762.5064.1665.3464.4954.9555.5058.1857.1851.7648.2750.1052.2152.5851.9443.8243.0539.8935.4535.6034.6734.8035.6533.4032.1431.0829.47	AAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

28 CA PRO A 68529 CB PRO A 68530 CG PRO A 68531 C PRO A 68532 O PRO A 68533 N PRO A 68634 CD PRO A 68635 CA PRO A 68636 CB PRO A 68637 CG PRO A 68638 C PRO A 68639 O PRO A 68640 N LEU A 68741 CA LEU A 68742 CB LEU A 68743 CG LEU A 68744 CD1 LEU A 68745 CD2 LEU A 68746 C LEU A 687

-3.823-4.051-5.360-2.341-1.685-1.795-2.499-0.388-0.225-1.5650.6151.4480.5381.4741.1452.0913.5371.7881.484

6.3865.5666.0716.6047.3955.8924.8815.9834.7964.6975.9416.8364.9074.7823.5523.3053.3701.9446.022

52.49751.23050.74552.77752.09953.77654.58354.17855.12255.75053.02652.89752.19251.07750.22849.04749.52148.42050.194

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

29.3428.4229.5528.9427.2028.6330.7428.4629.4830.5126.3427.1223.0021.2619.4118.4017.9917.4821.24

AAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	47 O LEU A 68748 N ILE A 68849 CA ILE A 68850 CB ILE A 68851 CG2 ILE A 68852 CG1 ILE A 68853 CD1 ILE A 68854 C ILE A 68855 O ILE A 68856 N ASN A 68957 CA ASN A 68958 CB ASN A 68959 CG ASN A 68960 OD1 ASN A 68961 ND2 ASN A 68962 C ASN A 68963 O ASN A 68964 N LEU A 69065 CA LEU A 69066 CB LEU A 69067 CG LEU A 69068 CD1 LEU A 69069 CD2 LEU A 69070 C LEU A 69071 O LEU A 69072 N LEU A 69173 CA LEU A 69174 CB LEU A 69175 CG LEU A 69176 CD1 LEU A 69177 CD2 LEU A 69178 C LEU A 69179 O LEU A 69180 N MET A 69281 CA MET A 69282 CB MET A 69283 CG MET A 69284 SD MET A 69285 CE MET A 692	2.5350.3170.234-1.243-1.321-1.833-3.2940.9381.6860.7121.3700.967-0.417-1.037-0.9012.8843.6343.3254.7464.9826.4276.4097.1295.2596.2994.5234.9313.9083.8522.8345.2305.0886.0284.1664.2432.9982.9883.0364.716	6.4326.6237.8188.1799.5467.1147.3328.9839.7259.14610.22710.20010.78210.51311.59410.04010.9978.7938.4977.0136.5475.2296.4168.8959.5458.5248.8738.3576.8406.5336.31110.38510.87011.13612.58813.23214.75115.36116.016	49.70049.99449.16848.84548.19647.90747.53449.86249.22551.16451.90153.38053.62754.65952.69351.79051.60951.88851.79452.05752.24052.96950.89750.41150.29349.36648.00846.98946.76345.67146.35547.86847.23848.45948.38049.00048.91747.20647.096	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.0 01.001.00	21.1020.1420.0120.1919.7120.4320.1920.1120.4221.7322.5328.1832.4637.4735.1422.0620.8620.8821.4221.5122.3526.0823.0820.4320.2519.5418.7016.8816.0415.9516.7319.4518.1720.7023.6325.7729.2635.4234.93	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

86 C MET A 69287 O MET A 69288 N SER A 69389 CA SER A 69390 CB SER A 69391 OG SER A 69392 C SER A 69393 O SER A 69394 N ILE A 69495 CA ILE A 69496 CB ILE A 69497 CG2 ILE A 69498 CG1 ILE A 69499 CD1 ILE A 694

5.4846.1395.8046.9536.9607.3738.3109.2578.4159.69410.00110.0528.9479.257

13.10514.03312.49612.92512.21810.86812.71613.43211.74511.4929.9769.3939.2617.790

49.10448.63650.24351.03652.39752.26850.37050.67749.46548.81448.74050.15347.89647.648

1.001.001.001.001.001.001.001.001.001.001.001.001.001.00

23.9422.0123.8425.4326.5130.4623.9622.5422.4521.4220.5418.7620.0919.61

AAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	100 C ILE A 694101 O ILE A 694102 N GLU A 695103 CA GLU A 695104 CB GLU A 695105 CG GLU A 695106 CD GLU A 695107 OE1 GLU A 695108 OE2 GLU A 695109 C GLU A 695110 O GLU A 695111 N PRO A 696112 CD PRO A 696113 CA PRO A 696114 CB PRO A 696115 CG PRO A 696116 C PRO A 696117 O PRO A 696118 N ASP A 697119 CA ASP A 697120 CB ASP A 697121 CG ASP A 697122 OD1 ASP A 697123 OD2 ASP A 697124 C ASP A 697125 O ASP A 697126 N VAL A 698127 CA VAL A 698128 CB VAL A 698129 CG1 VAL A 698130 CG2 VAL A 698131 C VAL A 698132 O VAL A 698133 N ILE A 699134 CA ILE A 699135 CB ILE A 699136 CG2 ILE A 699137 CG1 ILE A 699138 CD1 ILE A 699139 C ILE A 699140 O ILE A 699141 N TYR A 700142 CA TYR A 700143 CB TYR A 700	9.82810.7568.9048.9567.6916.5386.7666.6377.08210.18110.59610.77510.51311.9 6412.41911.89511.69210.56112.73712.62413.82913.55012.60214.28112.64112.68912.60912.64012.44412.76611.01413.99515.02513.99015.22615.23916.49115.19614.90415.38414.50716.50416.76917.538	12.10011.76712.98913.65814.48913.67113.24314.10012.06014.56315.09714.74613.99115.58915.28613.88717.07217.52717.81919.26419.83420.03720.78619.45819.79419.01221.11421.72223.26023.89623.58721.43521.49521.11420.83519.39919.19018.38716.97321.81021.91222.52623.48624.689	47.42246.67747.06945.77345.54445.00943.57442.67943.33945.73946.76244.55443.31844.40242.97442.72944.59244.43644.94145.0935.85247.32847.65448.16043.66142.71243.50642.18042.25740.91842.65341.54342.21740.25339.52638.95638.09140.10239.65238.36637.50338.34937.28637.830	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	23.0923.2323.7924.7523.0022.3022.7024.0920.4926.0924.4427.9830.0829.4130.0431.5630.1128.9631.2232.6136.0539.5340.5140.9132.2529.9732.4432.2534.4636.0935.9530.2130.1227.4225.6725.1723.7023.5624.8525.3422.5625.6926.3029.84	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOM

144 CG TYR A 700145 CD1 TYR A 700146 CE1 TYR A 700147 CD2 TYR A 700148 CE2 TYR A 700149 CZ TYR A 700150 OH TYR A 700151 C TYR A 700

16.80216.63015.97716.29615.64015.48714.85717.573

25.47324.95625.68526.74427.48426.94727.67722.845

38.89040.17341.16138.61739.60040.86841.84936.165

1.001.001.001.001.001.001.001.00

33.4635.5736.9335.6237.0837.9842.6026.05

AAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	152 O TYR A 700153 N ALA A 701154 CA ALA A 701155 CB ALA A 701156 C ALA A 701157 O ALA A 701158 N GLY A 702159 CA GLY A 702160 C GLY A 702161 O GLY A 702162 N HIS A 703163 CA HIS A 703164 CB HIS A 703165 CG HIS A 703166 CD2 HIS A 703167 ND1 HIS A 703168 CE1 HIS A 703169 NE2 HIS A 703170 C HIS A 703171 O HIS A 703172 N ASP A 704173 CA ASP A 704174 CB ASP A 704175 CG ASP A 704176 OD1 ASP A 704177 OD2 ASP A 704178 C ASP A 704179 O ASP A 704180 N ASN A 705181 CA ASN A 705182 CB ASN A 705183 CG ASN A 705184 OD1 ASN A 705185 ND2 ASN A 705186 C ASN A 705187 O ASN A 705188 N THR A 706189 CA THR A 706190 CB THR A 706191 OG1 THR A 706192 CG2 THR A 706193 C THR A 706194 O THR A 706195 N LYS A 707196 CA LYS A 707197 CB LYS A 707198 CG LYS A 707199 CD LYS A 707200 CE LYS A 707201 NZ LYS A 707	18.34717.38418.09217.27019.45720.37819.57620.82420.99122.11319.87519.91118.60418.59618.91518.23318.32518.73820.15519.65120.93121.27522.11021.32120.35721.66420.08219.96419.20418.02317.21316.40415.62316.58218.35817.47919.61920.02421.21122.37620.89920.44920.73520.49320.88222.08023.37824.53425.87425.993	21.91123.35222.84523.10123.51022.94724.71125.45326.13626.36726.45627.10626.82927.33226.72328.62128.78227.64628.61529.26529.15930.57930.89630.73331.49829.84731.54232.31031.48732.34732.32831.05230.67730.38233.79134.54034.18635.54236.04635.27335.93035.55536.60934.37334.24633.30333.79432.91133.37933.156	36.39534.94933.78132.51833.65033.05334.21234.14132.79432.34232.14730.84130.09028.68127.51528.35427.04626.51330.96131.87330.02730.01928.76727.46827.26326.64630.11031.07029.11529.01830.31830.48229.60231.61428.63728.20628.79228.42929.27628.97430.76026.96326.39826.35524.95724.80525.42024.96325.51426.982	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	25.3525.2624.2924.2825.2023.6826.2126.5627.4925.9225.6528.0226.8628.6027.3328.6729.3529.4729.7727.8232.7237.3540.2442.8341.9342.2639.2542.5140.1939.8339.6539.5338.9437.2540.6540.2140.2241.3741.4542.9442.5641.4842.0039.9439.2540.3543.8345.5848.0050.15	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOM

202 C LYS A 707203 O LYS A 707204 N PRO A 708

19.72718.85819.703

33.69033.00933.978

24.14624.68422.838

1.001.001.00

36.9737.6935.45

AAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	205 CD PRO A 708206 CA PRO A 708207 CB PRO A 708208 CG PRO A 708209 C PRO A 708210 O PRO A 708211 N ASP A 709212 CA ASP A 709213 CB ASP A 709214 CG ASP A 709215 OD1 ASP A 709216 OD2 ASP A 709217 C ASP A 709218 O ASP A 709219 N THR A 710220 CA THR A 710221 CB THR A 710222 OG1 THR A 710223 CG2 THR A 710224 C THR A 710225 O THR A 710226 N SER A 711227 CA SER A 711228 CB SER A 711229 OG SER A 711230 C SER A 711231 O SER A 711232 N SER A 712233 CA SER A 712234 CB SER A 712235 OG SER A 712236 C SER A 712237 O SER A 712238 N SER A 713239 CA SER A 713240 CB SER A 713241 OG SER A 713242 C SER A 713243 O SER A 713244 N LEU A 714245 CA LEU A 714246 CB LEU A 714247 CG LEU A 714248 CD1 LEU A 714249 CD2 LEU A 714250 C LEU A 714251 O LEU A 714252 N LEU A 715253 CA LEU A 715254 CB LEU A 715255 CG LEU A 715256 CD1 LEU A 715257 CD2 LEU A 715	20.54318.64018.93719.61118.74519.84817.60517.59616.16415.49416.18014.27118.25718.20418.87719.48021.02521.61621.43319.12918.91219.05218.72518.85718.60019.64419.18720.93721.89123.32223.69221.80321.92221.59321.51921.55420.36420.27720.33219.15917.92216.73416.13914.96115.68218.03917.73318.47618.61118.94117.83918.29116.566	34.96633.48734.19435.46031.96631.42031.28929.83529.28829.33529.60329.08629.35730.02628.18727.56527.71626.95829.18226.09725.64025.36423.95023.32321.93423.22722.42423.52922.87023.08924.45123.26422.40124.54724.98326.51627.10424.44224.07724.39123.87124.10025.50325.47325.97822.37821.92721.61020.16319.49719.63719.02618.953	22.14121.95420.63221.06521.82421.80221.73821.61321.59422.94123.94722.98920.33719.31020.41319.24519.19520.25519.32919.42820.55518.32818.39517.00417.04619.38220.19719.32620.20719.70619.78421.67822.54421.97023.36323.46622.97624.06825.24623.35123.92422.97822.87321.90124.24524.21525.32223.22223.39622.05420.99019.66821.489	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	36.0133.7933.7835.8232.6631.4430.1327.7826.9826.4527.8527.1227.2425.7125.6726.3526.2924.7525.0427.1126.8626.9430.0530.4835.0429.2930.3427.8827.7330.7037.1525.4023.4423.2223.1723.1027.5521.2420.2420.0318.9717.2820.4416.6121.0417.7219.3716.1716.5115.8317.0517.7817.52	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	258 C LEU A 715259 O LEU A 715260 N THR A 716261 CA THR A 716262 CB THR A 716263 OG1 THR A 716264 CG2 THR A 716265 C THR A 716266 O THR A 716267 N SER A 717268 CA SER A 717269 CB SER A 717270 OG SER A 717271 C SER A 717272 O SER A 717273 N LEU A 718274 CA LEU A 718275 CB LEU A 718276 CG LEU A 718277 CD1 LEU A 718278 CD2 LEU A 718279 C LEU A 718280 O LEU A 718281 N ASN A 719282 CA ASN A 719283 CB ASN A 719284 CG ASN A 719285 OD1 ASN A 719286 ND2 ASN A 719287 C ASN A 719288 O ASN A 719289 N GLN A 720290 CA GLN A 720291 CB GLN A 720292 CG GLN A 720293 CD GLN A 720294 OE1 GLN A 720295 NE2 GLN A 720296 C GLN A 720297 O GLN A 720298 N LEU A 721299 CA LEU A 721300 CB LEU A 721301 CG LEU A 721302 CD1 LEU A 721303 CD2 LEU A 721304 C LEU A 721305 O LEU A 721306 N GLY A 722307 CA GLY A 722308 C GLY A 722309 O GLY A 722310 N GLU A 723	19.67619.52620.75521.80723.00223.71923.94621.25421.56920.42219.83619.14220.09918.84018.77418.06017.09216.25615.12214.46614.09617.83517.35719.01219.81120.88020.30019.26420.97520.46420.63120.83321.43822.02422.85123.71023.19725.02420.34520.57119.15618.01816.78315.52915.84514.38917.74317.45717.83917.62318.59118.18419.874	19.84218.90520.61820.40521.35320.90121.38320.62519.87321.64921.91723.28224.31520.82620.39920.37219.31219.02220.02719.78019.89418.05717.32017.82116.66416.35915.71515.05115.88816.87015.91518.11118.38319.80420.08021.34422.46521.15918.21117.60818.73618.61119.31319.37520.12620.05817.11516.62616.39214.95914.26113.42614.598	24.44425.23324.45625.44425.19224.03926.39326.85527.77727.02528.33428.34928.45928.69929.84927.72327.98726.73326.49625.13927.62628.44729.31727.87228.25927.20725.96426.02324.83429.62530.38329.94631.24831.29932.56232.46232.43132.40932.30333.35532.00732.90932.31733.19734.49132.43533.06334.15731.95331.98132.92233.73532.817	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	17.1915.9416.2316.4117.3318.6318.4817.1917.5617.8217.9318.4020.0417.6817.9918.6318.4018.1417.8318.4719.8119.2418.5617.7418.9919.9221.7022.1421.4919.5418.5120.2420.8924.6229.6934.4536.6134.0020.7618.8518.8819.7620.6121.8917.8317.0818.6618.6518.5918.6919.5921.7018.22	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

#名称残基链Res#

X

Y

Z

OCC

B

SegID

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

311 CA GLU A 723312 CB GLU A 723313 CG GLU A 723314 CD GLU A 723315 OE1 GLU A 723316 OE2 GLU A 723317 C GLU A 723318 O GLU A 723319 N ARG A 724320 CA ARG A 724321 CB ARG A 724322 CG ARG A 724323 CD ARG A 724324 NE ARG A 724325 CZ ARG A 724326 NH1 ARG A 724327 NH2 ARG A 724328 C ARG A 724329 O ARG A 724330 N GLN A 725331 CA GLN A 725332 CB GLN A 725333 CG GLN A 725334 CD GLN A 725335 OE1 GLN A 725336 NE2 GLN A 725337 C GLN A 725338 O GLN A 725339 N LEU A 726340 CA LEU A 726341 CB LEU A 726342 CG LEU A 726343 CD1 LEU A 726344 CD2 LEU A 726345 C LEU A 726346 O LEU A 726347 N LEU A 727348 CA LEU A 727349 CB LEU A 727350 CG LEU A 727351 CD1 LEU A 727352 CD2 LEU A 727353 C LEU A 727354 O LEU A 727355 N SER A 728356 CA SER A 728357 CB SER A 728358 OG SER A 728359 C SER A 728360 O SER A 728361 N VAL A 729362 CA VAL A 729363 CB VAL A 729

20.89822.27123.40923.92223.27724.97920.54920.69120.11019.74219.55120.82020.60221.85522.02121.00823.21718.47618.38317.49316.27115.19114.69113.55613.08413.11116.57015.95217.54217.91918.92819.07017.70519.90818.51218.19019.37519.97220.92722.30423.09223.03718.86218.91017.86316.72415.83614.79415.91615.46515.73014.99014.814

13.99814.63114.00812.71312.18412.22014.20913.29615.42215.75617.26618.04719.54920.24521.56322.36222.07915.02914.54614.94714.25614.50415.95516.21017.34115.16112.76912.08712.27610.87010.5479.1088.4829.12710.6079.61111.50911.37612.53512.43313.71211.23111.3841O.63712.22912.37613.52313.78811.08310.67510.4459.1908.720

33.67433.40034.19833.58832.65534.04035.14535.96735.47436.85036.98736.69336.74436.46536.50536.81336.25237.29238.42236.40536.76235.70535.71634.74334.60034.06836.91837.73136.15636.23235.12634.62234.34633.34637.62138.27238.07739.40039.66239.00939.25939.58640.45541.43740.22341.11540.62541.54241.18042.25140.02739.96238.498

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

18.1418.3919.1122.5222.7522.4518.0116.5917.4219.7220.7221.8623.1823.3925.8624.7823.9220.2618.1419.2921.2823.0727.5130.3633.1331.5421.1421.5920.4720.3121.5622.3120.9822.1721.1519.5819.8120.3623.9326.7030.4527.4418.8617.6217.9719.3121.2624.6019.0918.2518.9817.5417.32

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOM	364 CG1 VAL A 729365 CG2 VAL A 729366 C VAL A 729367 O VAL A 729	14.26113.87515.71815.095	7.3129.6768.1127.382	38.46037.77040.76541.537	1.001.001.001.00	17.3019.4117.3416.18	AAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

368 N VAL A 730369 CA VAL A 730370 CB VAL A 730371 CG1 VAL A 730372 CG2 VAL A 730373 C VAL A 730374 O VAL A 730375 N LYS A 731376 CA LYS A 731377 CB LYS A 731378 CG LYS A 731379 CD LYS A 731380 CE LYS A 731381 NZ LYS A 731382 C LYS A 731383 O LYS A 731384 N TRP A 732385 CA TRP A 732386 CB TRP A 732387 CG TRP A 732388 CD2 TRP A 732389 CE2 TRP A 732390 CE3 TRP A 732391 CD1 TRP A 732392 NE1 TRP A 732393 CZ2 TRP A 732394 CZ3 TRP A 732395 CH2 TRP A 732396 C TRP A 732397 O TRP A 732398 N SER A 733399 CA SER A 733400 CB SER A 733401 OG SER A 733402 C SER A 733403 O SER A 733404 N LYS A 734405 CA LYS A 734406 CB LYS A 734407 CG LYS A 734408 CD LYS A 734409 CE LYS A 734410 NZ LYS A 734411 C LYS A 734412 O LYS A 734413 N SER A 735414 CA SER A 735415 CB SER A 735416 OG SER A 735

17.03317.81219.32120.15119.51817.62817.36417.74717.57117.80617.42418.40918.02919.05916.15815.97315.16413.76712.90511.45310.7919.41211.22810.4819.2508.46710.2898.92313.50812.87614.01613.80314.44815.86114.31913.74915.38515.95817.29518.38119.67820.71721.97415.01215.10714.09913.13113.03214.270

8.0157.0247.0986.2366.5927.2346.2828.4808.80910.30710.84210.43711.07210.8458.4357.7788.8738.5959.2268.8638.0698.0627.3669.2868.8107.3756.6856.6977.0906.6116.3414.9014.2874.2914.2023.1964.7414.1604.8314.5475.2595.0215.7674.2753.5005.2405.4456.9317.412

40.59041.33040.95741.90939.53342.84043.58243.29044.70744.91546.29747.37948.71749.76645.17946.20944.41744.71443.61743.60242.61242.93141.47844.46944.06942.15740.71041.05444.80845.75443.83843.81342.56142.64345.07245.50845.65846.86547.20046.17846.51745.42945.68848.05449.00047.99849.07549.41849.899

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

15.9216.2117.7017.5919.7918.4120.7718.4019.1122.0626.0530.6132.4235.2619.6219.4018.6516.9218.0816.5918.8819.0816.9919.5718.4419.2617.2018.8416.3417.1116.5118.5418.7418.3519.1018.3418.8519.8022.0224.2829.2430.9634.4019.0118.1419.7720.8921.7726.19

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOM	417 C SER A 735418 O SER A 735419 N LEU A 736420 CA LEU A 736421 CB LEU A 736422 CG LEU A 736423 CD1 LEU A 736424 CD2 LEU A 736	11.74110.86411.54410.25810.2809.0497.8079.328	4.9284.8884.5444.0363.9363.3724.2273.338	48.73549.59447.48047.00745.47844.76645.06243.270	1.001.001.001.001.001.001.001.00	18.3117.3318.5516.7016.0717.1916.1112.10	AAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

425 C LEU A 736426 O LEU A 736427 N PRO A 737428 CD PRO A 737429 CA PRO A 737430 CB PRO A 737431 CG PRO A 737432 C PRO A 737433 O PRO A 737434 N GLY A 738435 CA GLY A 738436 C GLY A 738437 O GLY A 738438 N PHE A 739439 CA PHE A 739440 CB PHE A 739441 CG PHE A 739442 CD1 PHE A 739443 CD2 PHE A 739444 CE1 PHE A 739445 CE2 PHE A 739446 CZ PHE A 739447 C PHE A 739448 O PHE A 739449 N ARG A 740450 CA ARG A 740451 CB ARG A 740452 CG ARG A 740453 CD ARG A 740454 NE ARG A 740455 CZ ARG A 740456 NH1 ARG A 740457 NH2 ARG A 740458 C ARG A 740459 O ARG A 740460 N ASN A 741461 CA ASN A 741462 CB ASN A 741463 CG ASN A 741464 OD1 ASN A 741465 ND2 ASN A 741466 C ASN A 741467 O ASN A 741468 N LEU A 742469 CA LEU A 742

9.95410.6438.9067.9858.5647.2157.3568.5107.8399.2449.26910.37910.88310.78411.80712.02812.60511.90713.83512.42614.36613.65313.15413.69513.69014.99015.35514.40914.94614.05014.35115.52013.48815.09216.19513.95313.96212.74412.65013.63711.46414.04214.12814.01214.135

2.6701.6862.5883.6521.3061.5933.0400.1270.181-0.928-2.122-2.222-3.314-1.094-1.1130.3000.322-0.2520.925-0.2250.9610.381-1.703-2.555-1.248-1.716-1.009-1.304-0.719-0.960-0.652-0.095-0.900-3.225-3.776-3.899-5.340-5.736-4.931-4.780-4.409-6.172-7.401-5.504-6.197

47.62247.34148.46148.90049.09249.75350.15448.12647.09048.46847.64346.60946.34446.03344.98844.43143.03541.97242.78240.66941.48240.42445.40444.70846.53247.01048.32149.48050.78051.90853.16553.44254.14447.21347.27247.30847.53148.37349.66050.38149.95246.25346.30545.10443.831

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

16.5914.9616.5015.5718.4518.8416.5820.1818.7219.9920.3721.6722.5220.6119.8319.1019.4320.7321.0020.3420.0818.5020.6719.7821.7722.3921.3721.3419.5020.2320.1718.3019.1224.0624.8824.1326.0327.8329.3729.4030.5825.1324.4422.8321.37

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	470 CB LEU A 742471 CG LEU A 742472 CD1 LEU A 742473 CD2 LEU A 742474 C LEU A 742475 O LEU A 742476 N HIS A 743477 CA HIS A 743478 CB HIS A 743479 CG HIS A 743480 CD2 HIS A 743481 ND1 HIS A 743	13.49612.00911.61311.15915.63716.40616.05717.47717.65219.07119.69720.025	-5.384-5.019-4.138-6.284-6.311-5.514-7.302-7.485-8.612-9.056-10.202-8.277	42.69842.81241.62442.84043.59744.13042.81842.52741.50741.32841.69040.708	1.001.001.001.001.001.001.001.001.001.001.001.00	21.8821.5221.9519.8921.9221.0923.0023.5025.7329.2229.6828.89	AAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

482 CE1 HIS A 743483 NE2 HIS A 743484 C HIS A 743485 O HIS A 743486 N ILE A 744487 CA ILE A 744488 CB ILE A 744489 CG2 ILE A 744490 CG1 ILE A 744491 CD1 ILE A 744492 C ILE A 744493 O ILE A 744494 N ASP A 745495 CA ASP A 745496 CB ASP A 745497 CG ASP A 745498 OD1 ASP A 745499 OD2 ASP A 745500 C ASP A 745501 O ASP A 745502 N ASP A 746503 CA ASP A 746504 CB ASP A 746505 CG ASP A 746506 OD1 ASP A 746507 OD2 ASP A 746508 C ASP A 746509 O ASP A 746510 N GLN A 747511 CA GLN A 747512 CB GLN A 747513 CG GLN A 747514 CD GLN A 747515 OE1 GLN A 747516 NE2 GLN A 747517 C GLN A 747518 O GLN A 747519 N ILE A 748520 CA ILE A 748521 CB ILE A 748522 CG2 ILE A 748

21.17721.00518.01117.29019.26019.85421.31622.15821.90821.19419.81919.63919.99019.94520.27121.70622.56221.97318.54518.38617.53016.15415.16015.18715.63114.74315.90115.28316.37916.19616.87016.40217.03917.27017.30716.79016.15818.01118.69420.13320.736

-8.925-10.096-6.170-5.459-5.840-4.598-4.437-5.623-3.128-1.865-4.496-3.406-5.622-5.609-6.987-7.415-6.546-8.632-5.210-4.530-5.656-5.332-6.124-7.620-8.029-8.391-3.842-3.201-3.294-1.877-1.505-2.330-1.894-2.714-0.601-1.025-0.083-1.360-0.621-1.136-0.537

40.69441.28341.96141.25242.27641.79142.28641.82941.75142.23440.26339.71539.57438.11237.52637.77638.02837.70337.65336.63738.39138.04338.90338.62037.53039.49338.23237.38339.34739.63540.96542.15843.47144.36143.60538.51938.03238.11937.06736.86735.591

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

31.5831.3524.0022.5822.4523.1324.1323.7725.5127.8421.8019.6021.9121.8925.0327.0528.5631.0920.5919.0719.3118.6019.5020.8724.4622.7318.2316.6816.3116.3317.6816.4119.8621.9613.0816.9416.2617.1917.7518.9319.15

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	523 CG1 ILE A 748524 CD1 ILE A 748525 C ILE A 748526 O ILE A 748527 N THR A 749528 CA THR A 749529 CB THR A 749530 OG1 THR A 749531 CG2 THR A 749532 C THR A 749533 O THR A 749534 N LEU A 750535 CA LEU A 750536 CB LEU A 750537 CG LEU A 750538 CD1 LEU A 750	20.97922.41917.95117.80117.49016.77216.44117.65715.58915.47915.17814.72013.45512.72712.22911.660	-0.780-1.268-0.7260.263-1.926-2.128-3.618-4.358-3.794-1.317-0.690-1.327-0.591-0.887-2.334-2.569	38.09438.00335.74535.03535.41534.16633.94233.77632.69534.11433.09935.20635.25936.57636.71238.111	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	19.9126.1716.6017.7116.8617.9518.5519.1919.5117.3817.2816.7216.6415.8717.0913.60	AAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

539 CD2 LEU A 750540 C LEU A 750541 O LEU A 750542 N ILE A 751543 CA ILE A 751544 CB ILE A 751545 CG2 ILE A 751546 CG1 ILE A 751547 CD1 ILE A 751548 C ILE A 751549 O ILE A 751550 N GLN A 752551 CA GLN A 752552 CB GLN A 752553 CG GLN A 752554 CD GLN A 752555 OE1 GLN A 752556 NE2 GLN A 752557 C GLN A 752558 O GLN A 752559 N TYR A 753560 CA TYR A 753561 CB TYR A 753562 CG TYR A 753563 CD1 TYR A 753564 CE1 TYR A 753565 CD2 TYR A 753566 CE2 TYR A 753567 CZ TYR A 753568 OH TYR A 753569 C TYR A 753570 O TYR A 753571 N SER A 754572 CA SER A 754573 CB SER A 754574 OG SER A 754575 C SER A 754

11.16613.67512.89414.73715.02616.12316.58315.58116.64215.46415.09316.24116.71417.84419.05220.23720.07521.43915.60015.65714.59413.46812.64913.22014.31214.77512.60913.05814.13414.54612.48011.92512.26311.25910.51411.36211.651

-2.6040.9111.5991.4272.8503.2894.6943.2233.4673.1904.2342.3062.5431.5711.6870.850-0.2141.3232.4353.0881.6091.4450.189-1.160-1.280-2.542-2.329-3.579-3.685-4.9442.6063.0533.0804.1083.7313.9395.574

35.64235.09734.42335.70635.58136.57636.25138.01039.09234.15133.61333.53432.16931.82432.76032.31131.71732.61431.12830.08231.40830.48830.81230.42029.56029.15830.87430.48329.62829.25130.58329.57831.80432.07033.34934.47732.195

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

15.5617.4816.7116.3217.2018.5817.1817.8620.5117.2016.2117.9418.4119.2021.3322.2621.7722.9219.3119.7116.4017.4516.9118.8819.3719.9920.8619.7121.4922.2018.3820.6916.0017.0116.6914.4816.37

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	576 O SER A 754577 N TRP A 755578 CA TRP A 755579 CB TRP A 755580 CG TRP A 755581 CD2 TRP A 755582 CE2 TRP A 755583 CE3 TRP A 755584 CD1 TRP A 755585 NE1 TRP A 755586 CZ2 TRP A 755587 CZ3 TRP A 755588 CH2 TRP A 755589 C TRP A 755590 O TRP A 755591 N MET A 756592 CA MET A 756593 CB MET A 756594 CG MET A 756595 SD MET A 756	10.77412.93413.31014.82815.38915.59316.13815.36415.80716.26016.46215.68616.22912.60812.20812.45011.79111.88111.29412.195	6.4255.8967.2897.4687.2688.2767.6409.6576.0936.3088.33610.3519.6868.3309.3728.0739.0668.6779.72011.300	32.33832.14132.33332.23530.88429.89028.75729.84830.33329.05327.59028.68727.57231.46131.97030.16529.31427.83226.87226.820	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	15.9716.3016.4817.0819.0618.4318.0320.6021.0121.0020.1423.4920.7316.1315.9215.5415.6815.9415.9320.03	AAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

596 CE MET A 756597 C MET A 756598 O MET A 756599 N SER A 757600 CA SER A 757601 CB SER A 757602 OG SER A 757603 C SER A 757604 O SER A 757605 N LEU A 758606 CA LEU A 758607 CB LEU A 758608 CG LEU A 758609 CD1 LEU A 758610 CD2 LEU A 758611 C LEU A 758612 O LEU A 758613 N MET A 759614 CA MET A 759615 CB MET A 759616 CG MET A 759617 SD MET A 759618 CE MET A 759619 C MET A 759620 O MET A 759621 N VAL A 760622 CA VAL A 760623 CB VAL A 760624 CG1 VAL A 760625 CG2 VAL A 760626 C VAL A 760627 O VAL A 760628 N PHE A 761

13.53010.3279.8379.6278.2267.5698.1218.0877.1668.9988.9189.9409.74810.8798.4089.1568.46910.13110.42411.67512.96814.38815.6729.2668.9008.6887.5907.2906.5116.5456.3305.5476.140

10.8649.24910.3798.1508.2586.8726.1119.0059.7988.7659.4568.8997.4617.1007.32410.95011.77411.30112.70712.85512.52812.78511.98013.44114.54212.83713.48312.76111.48613.69913.54814.49912.545

25.73829.71029.77829.98330.37130.48131.53731.69031.85532.63233.91534.91135.40136.36236.09433.73034.33332.89532.65031.78432.50631.43132.41631.98132.39230.94930.24128.89729.13727.96431.11131.01731.963

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

18.2915.4715.0616.3117.3119.1723.5216.8316.0816.8515.9717.4718.9719.0118.0215.2114.3815.8715.9818.1620.7926.0825.9516.8118.5617.2817.0818.3519.7420.5018.3919.1016.68

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	629 CA PHE A 761630 CB PHE A 761631 CG PHE A 761632 CD1 PHE A 761633 CD2 PHE A 761634 CE1 PHE A 761635 CE2 PHE A 761636 CZ PHE A 761637 C PHE A 761638 O PHE A 761639 N GLY A 762640 CA GLY A 762641 C GLY A 762642 O GLY A 762643 N LEU A 763644 CA LEU A 763645 CB LEU A 763646 CG LEU A 763647 CD1 LEU A 763648 CD2 LEU A 763649 C LEU A 763650 O LEU A 763651 N GLY A 764652 CA GLY A 764	4.9864.8973.5292.4203.3591.1642.1041.0075.1554.2056.3726.6446.4805.9786.9206.7967.3466.9607.5447.4735.3164.9204.5113.077	12.52311.17410.86110.79410.58810.45710.24810.18313.65114.37713.79814.85316.21317.15816.31717.55917.37318.40919.77917.93117.90619.06416.88317.067	32.85733.57534.13033.29035.48533.79135.99735.14833.87634.17534.40035.36334.70635.31633.45732.70631.29430.23630.58828.87832.62732.79532.36532.265	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	16.4516.1815.9513.2415.6514.7416.6716.4616.8417.6315.0215.0815.7716.2015.3217.1217.8518.0617.0616.7617.2516.6317.9419.00	AAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

653 C GLY A 764654 O GLY A 764655 N TRP A 765656 CA TRP A 765657 CB TRP A 765658 CG TRP A 765659 CD2 TRP A 765660 CE2 TRP A 765661 CE3 TRP A 765662 CD1 TRP A 765663 NE1 TRP A 765664 CZ2 TRP A 765665 CZ3 TRP A 765666 CH2 TRP A 765667 C TRP A 765668 O TRP A 765669 N ARG A 766670 CA ARG A 766671 CB ARG A 766672 CG ARG A 766673 CD ARG A 766674 NE ARG A 766675 CZ ARG A 766676 NH1 ARG A 766677 NH2 ARG A 766678 C ARG A 766679 O ARG A 766680 N SER A 767681 CA SER A 767

2.5101.7502.8902.4082.9302.4141.0781.034-0.0883.1072.284-0.132-1.248-1.2592.7941.9284.0874.5566.0806.8828.3638.9849.2698.9969.8223.8843.5053.7413.108

17.65218.62117.07317.53916.63217.01216.83317.36816.27217.63017.84817.36216.26616.80818.98819.81219.29920.66620.76320.04120.41920.01218.75517.76118.48821.68722.77421.34822.265

33.54033.49734.67735.97137.09238.44938.93740.24238.39639.44940.53241.01639.16640.46036.25536.54636.17436.42136.24737.32037.25235.99435.66636.50234.49235.50535.94434.22933.281

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

19.5418.9319.1120.6221.3323.2923.5725.2225.6924.5625.9927.4824.6525.4319.8119.5419.4719.4018.9719.4817.5618.6720.5319.8117.6819.0319.2518.7918.18

AAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	682 CB SER A 767683 OG SER A 767684 C SER A 767685 O SER A 767686 N TYR A 768687 CA TYR A 768688 CB TYR A 768689 CG TYR A 768690 CD1 TYR A 768691 CE1 TYR A 768692 CD2 TYR A 768693 CE2 TYR A 768694 CZ TYR A 768695 OH TYR A 768696 C TYR A 768697 O TYR A 768698 N LYS A 769699 CA LYS A 769700 CB LYS A 769701 CG LYS A 769702 CD LYS A 769703 CE LYS A 769704 NZ LYS A 769705 C LYS A 769706 O LYS A 769707 N HIS A 770708 CA HIS A 770709 CB HIS A 770	3.1404.4721.6621.1561.008-0.375-0.845-2.213-3.330-4.601-2.401-3.672-4.765-6.024-0.545-1.4110.2960.1950.8280.293-1.225-1.671-3.1600.7590.2481.7992.4053.928	21.67121.47522.50723.63821.42721.46520.02719.87420.52420.31919.01218.79919.45519.23822.32823.20222.10022.83422.01320.59120.54621.17921.21424.25525.08524.54925.88125.770	31.87531.43333.70833.67034.12334.57934.85335.49034.96835.50536.57737.11936.57537.09235.83435.88436.83638.09739.22839.36439.54140.85040.95238.15538.90837.38037.42537.294	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	19.6320.3720.5017.6421.0022.5224.8426.8027.9428.4328.5729.4430.5532.2723.3023.0324.3825.9329.0233.4736.4137.6238.4225.9425.8725.1025.5128.44	AAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

710 CG HIS A 770711 CD2 HIS A 770712 ND1 HIS A 770713 CE1 HIS A 770714 NE2 HIS A 770715 C HIS A 770716 O HIS A 770717 N VAL A 771718 CA VAL A 771719 CB VAL A 771720 CG1 VAL A 771721 CG2 VAL A 771722 C VAL A 771723 O VAL A 771724 N SER A 772725 CA SER A 772726 CB SER A 772727 OG SER A 772728 C SER A 772729 O SER A 772730 N GLY A 773731 CA GLY A 773732 C GLY A 773733 O GLY A 773734 N GLN A 774

4.5725.1544.6415.2365.5571.8931.7791.6011.1322.2133.3262.786-0.179-0.411-1.036-2.340-3.226-3.245-2.222-3.157-1.060-0.820-0.654-0.603-0.541

24.97923.75525.42724.51523.49026.87928.07326.40427.30027.48628.38526.13426.86927.10126.24725.79627.01227.90224.92324.83024.29223.41524.09923.42625.423

38.38938.38339.69140.43939.67036.39036.67935.18534.13433.04333.57532.63033.49132.30534.29133.82533.53234.64332.58331.78132.42631.29229.94428.91129.935

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

32.1533.7636.2735.3734.5825.2525.0622.3222.9723.1923.9823.3021.9123.1020.6722.1123.4422.8121.4221.1921.1019.4020.2221.0519.35

AAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	735 CA GLN A 774736 CB GLN A 774737 CG GLN A 774738 CD GLN A 774739 OE1 GLN A 774740 NE2 GLN A 774741 C GLN A 774742 O GLN A 774743 N MET A 775744 CA MET A 775745 CB MET A 775746 CG MET A 775747 SD MET A 775748 CE MET A 775749 C MET A 775750 O MET A 775751 N LEU A 776752 CA LEU A 776753 CB LEU A 776754 CG LEU A 776755 CD1 LEU A 776756 CD2 LEU A 776757 C LEU A 776758 O LEU A 776759 N TYR A 777760 CA TYR A 777761 CB TYR A 777762 CG TYR A 777763 CD1 TYR A 777764 CE1 TYR A 777765 CD2 TYR A 777766 CE2 TYR A 777	-0.422-1.335-2.793-3.187-3.122-3.5900.9921.1781.9813.3854.0093.5224.5073.2164.0613.5165.2245.9556.7235.8446.7115.0686.9127.8866.6117.4016.4597.0567.9708.5006.6897.216	26.14427.37226.98725.75025.73924.69726.52727.35625.91126.10527.25328.65229.90730.91924.80324.05024.52123.31722.74122.02721.49120.89023.76224.47123.35423.71923.90724.63624.00824.67025.95426.626	28.66928.70328.93128.13626.90428.84228.22427.33728.85528.52029.32328.95929.79930.61028.92129.72728.34928.72127.52626.49025.36727.14929.81329.55131.04032.20333.40534.59135.43936.55034.87835.984	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	19.1919.4319.0818.9518.1618.8118.5618.8119.2019.6420.8621.1625.8425.7218.3520.3217.8218.5418.5019.8319.7018.3118.6619.3016.7117.3818.9822.2323.9625.1622.4724.25	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

767 CZ TYR A 777768 OH TYR A 777769 C TYR A 777770 O TYR A 777771 N PHE A 778772 CA PHE A 778773 CB PHE A 778774 CG PHE A 778775 CD1 PHE A 778776 CD2 PHE A 778777 CE1 PHE A 778778 CE2 PHE A 778779 CZ PHE A 778780 C PHE A 778781 O PHE A 778782 N ALA A 779783 CA ALA A 779784 CB ALA A 779785 C ALA A 779786 O ALA A 779787 N PRO A 780

8.1188.6328.4408.2909.47910.53311.59211.07610.66411.01710.20610.56110.15511.17811.39311.47912.09113.59911.81611.37212.068

25.97826.62922.64121.86722.57521.59021.66821.29922.28419.96721.94619.62020.61121.87320.96123.14923.58823.32925.08325.77125.603

36.81637.91832.50033.44331.67531.89030.78029.41428.52029.01627.24427.74526.85533.24534.04933.48634.73834.70834.94034.02136.151

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

25.9725.8116.7916.1417.4118.0417.1819.9219.9618.1920.8420.5019.4717.2315.1617.5018.8116.5720.2318.7922.34

AAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	788 CD PRO A 780789 CA PRO A 780790 CB PRO A 780791 CG PRO A 780792 C PRO A 780793 O PRO A 780794 N ASP A 781795 CA ASP A 781796 CB ASP A 781797 CG ASP A 781798 OD1 ASP A 781799 OD2 ASP A 781800 C ASP A 781801 O ASP A 781802 N LEU A 782803 CA LEU A 782804 CB LEU A 782805 CG LEU A 782806 CD1 LEU A 782807 CD2 LEU A 782808 C LEU A 782809 O LEU A 782810 N ILE A 783811 CA ILE A 783812 CB ILE A 783813 CG2 ILE A 783814 CG1 ILE A 783815 CD1 ILE A 783816 C ILE A 783817 O ILE A 783818 N LEU A 784819 CA LEU A 784820 CB LEU A 784821 CG LEU A 784822 CD1 LEU A 784823 CD2 LEU A 784	12.43211.81512.23611.91112.61012.15413.79514.65716.10716.64615.84317.88314.56915.39013.57213.38514.15114.17614.78414.98111.89511.37711.2119.7799.0367.5369.2988.9149.5319.9548.8618.5779.04010.42010.71611.496	24.93327.03127.23225.90627.91128.98227.44228.18228.13626.71825.76926.55427.67628.03226.84726.34325.02824.49425.53623.20326.13925.02727.24027.20828.18628.16227.80328.88527.61428.68626.75227.07325.94625.29124.60026.306	37.41136.37337.82538.44835.40635.01835.01734.09834.59434.71834.85634.69332.65331.80632.36931.01330.80229.36128.43429.30030.76830.84830.48630.23331.17230.87732.63233.64628.78628.35228.03226.64225.70925.81324.47926.120	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	22.0123.5725.0323.1923.6722.7123.3421.9421.9323.6322.1924.7321.1920.1919.8920.3318.4319.4020.7519.0719.4318.0919.4220.0120.2523.9520.9721.4119.8618.7318.3518.5218.5920.6219.6321.85	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

824 C LEU A 784825 O LEU A 784826 N ASN A 785827 CA ASN A 785828 CB ASN A 785829 CG ASN A 785830 OD1 ASN A 785831 ND2 ASN A 785832 C ASN A 785833 O ASN A 785834 N GLU A 786835 CA GLU A 786836 CB GLU A 786837 CG GLU A 786838 CD GLU A 786839 OE1 GLU A 786840 OE2 GLU A 786

7.0906.2906.7145.3234.9705.9226.4736.1045.2576.28 64.0773.9742.5132.3450.935-0.0120.781

27.30326.37328.53628.80930.30231.22030.86132.42828.37728.05128.37627.91927.92327.42426.96827.54926.037

26.38926.51326.05825.70825.86625.12724.09125.65424.24223.65523.63722.25621.79220.36620.05820.63019.235

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

18.1617.6118.2418.3819.8621.1722.3321.2718.9419.1120.8220.9423.7024.1726.7120.5923.53

AAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	841 C GLU A 786842 O GLU A 786843 N GLN A 787844 CA GLN A 787845 CB GLN A 787846 CG GLN A 787847 CD GLN A 787848 OE1 GLN A 787849 NE2 GLN A 787850 C GLN A 787851 O GLN A 787852 N ARG A 788853 CA ARG A 788854 CB ARG A 788855 CG ARG A 788856 CD ARG A 788857 NE ARG A 788858 CZ ARG A 788859 NH1 ARG A 788860 NH2 ARG A 788861 C ARG A 788862 O ARG A 788863 N MET A 789864 CA MET A 789865 CB MET A 789866 CG MET A 789867 SD MET A 789868 CE MET A 789869 C MET A 789870 O MET A 789871 N LYS A 790872 CA LYS A 790873 CB LYS A 790874 CG LYS A 790875 CD LYS A 790876 CE LYS A 790877 NZ LYS A 790878 C LYS A 790879 O LYS A 790880 N GLU A 791	4.8395.3754.9785.7995.7386.4575.9774.7716.9207.2517.9167.7409.1139.51211.01311.37112.81713.41014.73712.6829.22410.2828.1228.0726.7466.5434.9574.2938.1858.9407.4237.4086.4474.9764.1032.6281.7538.7709.0689.591	28.64928.02329.96330.70232.20733.06432.78532.73232.61330.21830.07829.95729.48829.48629.40629.46229.46629.47829.48129.48228.08127.68327.33525.98725.29824.93324.06824.91726.07425.32526.99227.19028.32227.98029.12428.84029.95827.49827.07328.251	21.23920.33021.37020.41720.69819.65218.23317.96717.31320.48719.45721.69621.85623.33223.55525.03525.24126.43326.51427.54621.27020.76921.33120.77621.12422.59222.81124.24719.25518.63618.66417.21416.83316.96716.45616.69816.23616.60915.49317.330	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	22.1121.6222.9824.7326.1629.6534.0035.1435.9725.2723.5524.4623.6223.3822.1922.5621.1425.9226.5026.0823.7023.1523.0223.3723.0621.0421.3021.4825.5025.0427.1129.5932.0037.0238.5941.0442.9930.1828.3230.15	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

881 CA GLU A 791882 CB GLU A 791883 CG GLU A 791884 CD GLU A 791885 OE1 GLU A 791886 OE2 GLU A 791887 C GLU A 791888 O GLU A 791889 N SER A 792890 CA SER A 792891 CB SER A 792892 OG SER A 792893 C SER A 792

10.90811.14910.73310.5979.72211.36612.04813.19811.72612.71012.01111.19713.514

28.59730.10130.66332.17932.70032.85127.79028.23026.59525.72224.82323.86224.827

16.81316.98818.33418.32017.59619.03517.43517.44017.92618.57219.59518.94217.624

1.001.001.001.001.001.001.001.001.001.001.001.001.00

33.5334.9437.8938.6940.5239.5433.3134.6732.1732.2931.2125.2633.43

AAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	894 O SER A 792895 N SER A 793896 CA SER A 793897 CB SER A 793898 OG SER A 793899 C SER A 793900 O SER A 793901 N PHE A 794902 CA PHE A 794903 CB PHE A 794904 CG PHE A 794905 CD1 PHE A 794906 CD2 PHE A 794907 CE1 PHE A 794908 CE2 PHE A 794909 CZ PHE A 794910 C PHE A 794911 O PHE A 794912 N TYR A 795913 CA TYR A 795914 CB TYR A 795915 CG TYR A 795916 CD1 TYR A 795917 CE1 TYR A 795918 CD2 TYR A 795919 CE2 TYR A 795920 CZ TYR A 795921 OH TYR A 795922 C TYR A 795923 O TYR A 795924 N SER A 796925 CA SER A 796926 CB SER A 796927 OG SER A 796928 C SER A 796929 O SER A 796930 N LEU A 797931 CA LEU A 797932 CB LEU A 797933 CG LEU A 797934 CD1 LEU A 797935 CD2 LEU A 797936 C LEU A 797937 O LEU A 797	14.67612.87113.42114.95515.36712.77412.88212.10111.40812.22112.68511.96113.87012.41214.33313.6069.9969.5669.2857.9207.3825.9835.6054.3315.0483.7713.4192.1596.9916.2837.0016.1326.2967.6596.3725.4307.6317.9739.4929.9929.67611.4917.3866.837	24.51224.41723.52823.39622.39722.15121.29921.93320.66919.76420.43720.30821.16620.89321.75621.61920.92820.35621.80322.19223.15023.67524.16624.68823.71824.23924.72325.24220.99320.87220.10018.92818.10617.79618.04317.47017.92717.12417.01915.84014.54515.96617.80917.151	17.90216.53115.49515.57116.49415.64814.76416.77517.01217.95419.22120.40019.24121.58620.42021.59317.55218.55516.84717.19116.12016.36517.61917.83415.33015.53416.78816.98817.33618.33516.34916.38515.10414.86917.60518.16318.01419.17619.32720.16319.43020.39220.40721.287	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	34.8732.8131.8034.4032.5330.9832.5127.8026.6824.2521.2223.1921.4524.0520.7623.6126.5726.0125.6924.5124.3127.2227.7027.8527.8029.9130.2530.8723.8221.3723.1223.8027.0330.3424.2823.1822.8822.9326.1027.8728.1627.9020.9820.95	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOM

938 N CYS A 798939 CA CYS A 798940 CB CYS A 798941 SG CYS A 798942 C CYS A 798943 O CYS A 798944 N LEU A 799945 CA LEU A 799946 CB LEU A 799

7.5136.9737.2658.9895.4694.9264.7933.3492.798

19.13319.90321.39921.86619.69019.50419.72219.52619.688

20.46121.57921.40421.72621.67822.77320.53320.51819.099

1.001.001.001.001.001.001.001.001.00

20.5720.6120.7421.6020.7219.1719.9021.0621.78

AAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	947 CG LEU A 799948 CD1 LEU A 799949 CD2 LEU A 799950 C LEU A 799951 O LEU A 799952 N THR A 800953 CA THR A 800954 CB THR A 800955 OG1 THR A 800956 CG2 THR A 800957 C THR A 800958 O THR A 800959 N MET A 801960 CA MET A 801961 CB MET A 801962 CG MET A 801963 SD MET A 801964 CE MET A 801965 C MET A 801966 O MET A 801967 N TRP A 802968 CA TRP A 802969 CB TRP A 802970 CG TRP A 802971 CD2 TRP A 802972 CE2 TRP A 802973 CE3 TRP A 802974 CD1 TRP A 802975 NE1 TRP A 802976 CZ2 TRP A 802977 CZ3 TRP A 802978 CH2 TRP A 802979 C TRP A 802980 O TRP A 802981 N GLN A 803982 CA GLN A 803983 CB GLN A 803984 CG GLN A 803985 CD GLN A 803986 OE1 GLN A 803987 NE2 GLN A 803988 C GLN A 803989 O GLN A 803990 N ILE A 804991 CA ILE A 804992 CB ILE A 804993 CG2 ILE A 804994 CG1 ILE A 804	2.9332.3762.1943.0072.0353.8133.5934.6214.4134.4693.6962.8614.7234.8906.2517.4399.0299.4153.7703.2653.3732.3372.2141.6271.2380.7971.2251.4090.9100.3430.7750.3420.9740.1260.766-0.496-0.488-0.267-0.2090.116-0.526-0.759-1.8980.2990.1701.5321.3812.051	21.09621.10022.11418.14617.98417.15315.78914.81814.77013.41415.72715.12516.35616.36316.96016.11516.74017.95517.16516.78618.25919.15520.36021.60622.80223.72723.18221.84723.12125.01124.46125.35918.47918.97317.35016.61915.40415.75614.53714.64813.37216.15216.17315.73615.24214.75814.28913.609	18.50517.09319.37721.06021.79720.69821.17020.53919.12421.11622.69323.36123.24724.69125.05924.60425.19423.94925.36326.42124.72025.23224.29024.91024.21925.19322.86926.23926.41624.86022.53623.53125.41926.16824.74724.85623.92122.44721.53720.35222.08426.28926.75926.98028.34428.89130.33128.020	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	21.9524.6921.5922.1223.0021.3522.1322.9422.1624.1520.9421.1421.6320.9021.6022.2224.5724.0222.0221.6821.1921.4020.5521.3021.9620.5522.4221.1620.9921.7323.0523.0821.7621.6021.0221.9623.9127.1531.3435.3532.5723.0321.4421.2522.3121.5822.1025.42	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOM

995 CD1 ILE A 804996 C ILE A 804997 O ILE A 804998 N PRO A 805999 CD PRO A 805

3.379-0.432-1.4150.1531.379

13.04416.27015.98417.47617.971

28.46429.29729.98129.36628.716

1.001.001.001.001.00

28.7921.3221.1821.8519.76

AAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1000 CA PRO A 8051001 CB PRO A 8051002 CG PRO A 8051003 C PRO A 8051004 O PRO A 8051005 N GLN A 8061006 CA GLN A 8061007 CB GLN A 8061008 CG GLN A 8061009 CD GLN A 8061010 OE1 GLN A 8061011 NE2 GLN A 8061012 C GLN A 8061013 O GLN A 8061014 N GLU A 8071015 CA GLU A 8071016 CB GLU A 8071017 CG GLU A 8071018 CD GLU A 8071019 OE1 GLU A 8071020 OE2 GLU A 8071021 C GLU A 8071022 O GLU A 8071023 N PHE A 8081024 CA PHE A 8081025 CB PHE A 8081026 CG PHE A 8081027 CD1 PHE A 8081028 CD2 PHE A 8081029 CE1 PHE A 8081030 CE2 PHE A 8081031 CZ PHE A 8081032 C PHE A 8081033 O PHE A 8081034 N VAL A 8091035 CA VAL A 8091036 CB VAL A 8091037 CG1 VAL A 8091038 CG2 VAL A 8091039 C VAL A 8091040 O VAL A 8091041 N LYS A 8101042 CA LYS A 8101043 CB LYS A 8101044 CG LYS A 8101045 CD LYS A 8101046 CE LYS A 8101047 NZ LYS A 8101048 C LYS A 8101049 O LYS A 8101050 N LEU A 8111051 CA LEU A 811	-0.4090.4391.758-1.880-2.726-2.178-3.549-3.601-2.740-3.241-3.896-2.914-4.481-5.624-3.998-4.818-4.175-4.461-5.951-6.570-6.501-5.025-6.056-4.034-4.143-2.818-1.785-2.118-0.490-1.1730.4620.119-5.264-6.074-5.312-6.345-6.140-7.325-4.863-7.734-8.658-7.880-9.168-9.105-8.893-8.741-8.498-8.286-9.663-10.855-8.753-9.123	18.48419.71819.13418.71618.84218.76718.99119.11920.27021.66121.83222.66617.88218.15216.64015.53214.18013.67613.48912.62314.21115.64115.22216.18916.35716.85715.77414.43316.09113.42215.08813.75417.34917.14218.41819.44020.59021.54121.34618.84419.05918.08817.49316.83617.82617.11618.11417.43316.48616.44415.67714.683	30.27029.98129.59329.93230.82028.63728.19926.66926.11626.51627.54625.70128.69629.06228.72629.21528.89327.49527.23827.89326.38130.72331.25131.41832.86033.44333.62233.43934.01033.64834.22234.04033.15034.05732.35932.51231.50031.54531.81832.28533.07331.20430.87329.49128.35527.01425.88124.56831.90732.21432.44033.438	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	22.3223.1024.2722.8621.8621.6724.1325.0925.6529.0726.1630.4023.9223.3724.3025.0827.8032.5334.7035.5236.6224.4222.6023.7323.3624.2125.0426.1826.5327.8427.2525.5322.7922.6222.3422.3521.9622.8320.2523.4022.4424.8926.9129.6933.0838.2740.9943.1927.4126.6224.9525.56	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOM

1052 CB LEU A 811

-8.217

13.458

33.318

1.00

25.67

A

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1053 CG LEU A 8111054 CD1 LEU A 8111055 CD2 LEU A 8111056 C LEU A 8111057 O LEU A 8111058 N GLN A 8121059 CA GLN A 8121060 CB GLN A 8121061 CG GLN A 8121062 CD GLN A 8121063 OE1 GLN A 8121064 NE2 GLN A 8121065 C GLN A 8121066 O GLN A 8121067 N VAL A 8131068 CA VAL A 8131069 CB VAL A 8131070 CG1 VAL A 8131071 CG2 VAL A 8131072 C VAL A 8131073 O VAL A 8131074 N SER A 8141075 CA SER A 8141076 CB SER A 8141077 OG SER A 8141078 C SER A 8141079 O SER A 8141080 N GLN A 8151081 CA GLN A 8151082 CB GLN A 8151083 CG GLN A 8151084 CD GLN A 8151085 OE1 GLN A 8151086 NE2 GLN A 8151087 C GLN A 8151088 O GLN A 8151089 N GLU A 8161090 CA GLU A 8161091 CB GLU A 8161092 CG GLU A 8161093 CD GLU A 8161094 OE1 GLU A 8161095 OE2 GLU A 8161096 C GLU A 8161097 O GLU A 8161098 N GLU A 8171099 CA GLU A 8171100 CB GLU A 8171101 CG GLU A 8171102 CD GLU A 8171103 OE1 GLU A 8171104 OE2 GLU A 8171105 C GLU A 817	-8.421-7.289-9.760-9.044-9.522-8.458-8.288-9.635-10.100-11.386-11.736-12.099-7.655-8.185-6.513-5.776-4.501-3.707-4.882-5.380-4.906-5.579-5.235-6.143-5.858-3.794-3.173-3.276-1.916-1.648-0.226-0.0291.084-1.120-1.748-0.710-2.782-2.744-3.946-3.983-4.344-4.903-4.078-2.720-2.003-3.516-3.553-4.700-6.089-7.186-6.934-8.305-2.214	12.59511.59111.89315.22014.57916.40116.98917.47718.77719.32820.48918.49915.95015.62515.42314.42213.98912.97713.38814.99816.13414.22014.69014.05712.67414.34813.49615.02 414.80715.73615.75516.80417.03617.44813.34812.72912.79411.41011.11611.90813.37413.72914.17110.4089.40910.6649.77210.16310.02510.61911.65210.0679.869	32.07831.94932.18634.86335.79335.02636.35136.90536.25636.84936.62137.60837.28138.34836.84637.60736.85337.69435.50638.95839.04240.01641.35342.40842.54941.68741.05042.70043.16444.34944.85145.92746.38646.33343.58543.32544.21544.68245.58246.88546.69245.63247.61543.53443.58642.50341.35240.41341.03640.16439.51040.14340.615	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	26.3826.9826.2924.4424.8625.3326.6130.4235.7940.7645.2042.1624.3722.9922.7220.1521.1819.9319.3120.3218.0918.4420.3018.7617.9221.1321.6321.7923.6927.8634.9838.9342.9742.3121.5221.5319.1919.0420.6022.0624.0521.4826.2918.0316.0717.7218.3719.3618.8820.9819.8520.2817.45	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1106 O GLU A 8171107 N PHE A 8181108 CA PHE A 8181109 CB PHE A 8181110 CG PHE A 8181111 CD1 PHE A 8181112 CD2 PHE A 8181113 CE1 PHE A 8181114 CE2 PHE A 8181115 CZ PHE A 8181116 C PHE A 8181117 O PHE A 8181118 N EU A 8191119 CA LEU A 8191120 CB LEU A 8191121 CG LEU A 8191122 CD1 LEU A 8191123 CD2 LEU A 8191124 C LEU A 8191125 O LEU A 8191126 N CYS A 8201127 CA CYS A 8201128 CB CYS A 8201129 SG CYS A 8201130 C CYS A 8201131 O CYS A 8201132 N MET A 8211133 CA MET A 8211134 CB MET A 8211135 CG MET A 8211136 SD MET A 8211137 CE MET A 8211138 C MET A 8211139 O MET A 8211140 N LYS A 8221141 CA LYS A 8221142 CB LYS A 8221143 CG LYS A 8221144 CD LYS A 8221145 CE LYS A 8221146 NZ LYS A 8221147 C LYS A 8221148 O LYS A 8221149 N VAL A 8231150 CA VAL A 8231151 CB VAL A 8231152 CG1 VAL A 8231153 CG2 VAL A 8231154 C VAL A 8231155 O VAL A 8231156 N LEU A 8241157 CA LEU A 8241158 CB LEU A 824	-1.654-1.710-0.443-0.1081.3071.6972.2553.0183.5773.9590.6901.4260.8201.8571.7122.0301.6823.5091.8442.8900.6650.549-0.851-1.1920.8371.5160.3180.530-0.265-1.771-2.643-2.5552.0152.5312.7074.1304.6986.1406.4866.4237.3084.8925.8344.4875.1604.7035.3055.1674.8895.7763.6683.3401.834	8.85911.09211.33912.83613.15813.03913.55113.30613.82113.69610.5439.82810.6689.96610.25911.71311.97011.9898.4567.8647.8406.4005.9115.9996.0275.0276.8266.5737.5737.3838.8188.4396.6775.9027.6287.7749.0169.30110.79211.36610.6326.5166.1045.8944.6724.2002.8245.1973.5502.7533.4842.4372.433	40.20340.46439.77839.82039.39638.06540.33737.67339.96138.62440.42339.74541.73942.47643.97244.34945.81644.08942.21741.95442.27342.03442.41944.18640.58040.30539.65238.23437.39237.46036.77435.02137.89737.09738.51538.23938.93638.55138.59640.00440.94438.66437.99239.77240.20341.61341.91742.68439.20438.89938.68437.72537.434	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	l8.1217.3917.6718.8720.1121.0422.5921.1322.3821.8717.6117.8517.1716.7517.2017.5318.4218.8818.0017.2416.2516.3513.6818.5317.2116.6715.3716.2717.9217.6919.7915.3315.9314.1614.8816.5916.1016.3817.9416.3418.0015.8114.7516.3614.7215.8415.6414.5614.3213.0413.3514.0113.91	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOM	1159 CG LEU A 8241160 CD1 LEU A 824	0.993-0.493	2.0892.176	38.67138.350	1.001.00	16.3915.94	AA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1161 CD2 LEU A 8241162 C LEU A 8241163 O LEU A 8241164 N LEU A 8251165 CA LEU A 8251166 CB LEU A 8251167 CG LEU A 8251168 CD1 LEU A 8251169 CD2 LEU A 8251170 C LEU A 8251171 O LEU A 8251172 N LEU A 8261173 CA LEU A 8261174 CB LEU A 8261175 CG LEU A 8261176 CD1 LEU A 8261177 CD2 LEU A 8261178 C LEU A 8261179 O LEU A 8261180 N LEU A 8271181 CA LEU A 8271182 CB LEU A 8271183 CG LEU A 8271184 CD1 LEU A 8271185 CD2 LEU A 8271186 C LEU A 8271187 O LEU A 8271188 N ASN A 8281189 CA ASN A 8281190 CB ASN A 8281191 CG ASN A 8281192 OD1 ASN A 8281193 ND2 ASN A 8281194 C ASN A 8281195 O ASN A 8281196 N THR A 8291197 CA THR A 8291198 CB THR A 8291199 OG1 THR A 8291200 CG2 THR A 8291201 C THR A 8291202 O THR A 8291203 N ILE A 8301204 CA ILE A 8301205 CB ILE A 8301206 CG2 ILE A 8301207 CG1 ILE A 8301208 CD1 ILE A 8301209 C ILE A 8301210 O ILE A 8301211 N PRO A 831

1.3604.1524.4664.4975.3015.4184.2284.4914.0236.6987.2527.2628.5768.97710.21111.46410.3338.5269.5057.3647.1686.4306.9495.9668.3206.3505.7496.3465.5204.8813.4182.7432.9126.1265.4487.3918.0568.8668.0089.4749.0319.7179.07110.0029.3118.5688.3387.76210.66110.19311.771

0.6832.5721.5733.8004.0125.5076.1267.6125.3893.4072.7913.5833.0273.3752.6353.1532.8381.5010.8750.918-0.528-1.000-0.493-0.846-1.110-0.952-2.031-0.131-0.4240.8770.703-0.1751.541-1.180-1.412-1.566-2.318-1.396-0.394-2.219-3.292-2.930-4.531-5.519-6.52 0-5.753-7.423-8.554-6.278-6.224-6.981

39.15836.43735.79236.06234.86234.54233.79933.54532.47835.05834.14736.25136.55437.99438.53137.82440.03836.39135.99536.67636.59037.84839.20240.30439.48635.36235.36134.31433.14132.64932.30732.85831.41131.95830.96032.06631.01330.05629.49428.92031.67332.62931.18931.72432.68533.78131.92232.78230.57229.43430.849

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

15.4011.7113.5912.3312.9112.3214.7316.3412.2813.7913.5912.6114.1114.0217.9116.4517.9714.9315.9915.6515.3515.5116.5715.5918.4317.6516.1518.5116.9917.8320.5117.9017.9617.7617.8216.4416.9918.1117.4220.3017.7317.9917.9018.7119.8320.8318.2419.6919.0218.7219.69

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOM	1212 CD PRO A 8311213 CA PRO A 8311214 CB PRO A 8311215 CG PRO A 8311216 C PRO A 8311217 O PRO A 831	12.51512.45113.69113.92011.55510.610	-7.077-7.725-8.289-7.336-8.830-9.247	32.11829.78930.49131.63729.25629.922	1.001.001.001.001.001.00	17.1320.6120.7719.5821.9721.43	AAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1218 N LEU A 8321219 CA LEU A 8321220 CB LEU A 8321221 CG LEU A 8321222 CD1 LEU A 8321223 CD2 LEU A 8321224 C LEU A 8321225 O LEU A 8321226 N GLU A 8331227 CA GLU A 8331228 CB GLU A 8331229 CG GLU A 8331230 CD GLU A 8331231 OE1 GLU A 8331232 OE2 GLU A 8331233 C GLU A 8331234 O GLU A 8331235 N GLY A 8341236 CA GLY A 8341237 C GLY A 8341238 O GLY A 8341239 N LEU A 8351240 CA LEU A 8351241 CB LEU A 8351242 CG LEU A 8351243 CD1 LEU A 8351244 CD2 LEU A 8351245 C LEU A 8351246 O LEU A 8351247 N ARG A 8361248 CA ARG A 8361249 CB ARG A 8361250 CG ARG A 8361251 CD ARG A 8361252 NE ARG A 8361253 CZ ARG A 8361254 NH1 ARG A 8361255 NH2 ARG A 8361256 C ARG A 8361257 O ARG A 8361258 N SER A 8371259 CA SER A 8371260 CB SER A 8371261 OG SER A 8371262 C SER A 8371263 O SER A 8371264 N GLN A 838

11.85511.08211.61711.33412.0339.82711.18010.21712.34812.59214.08315.00915.43714.66816.55012.15612.33411.58311.15312.29213.42511.99212.99412.38411.88611.02513.07213.51712.92514.63215.19816.59417.64319.05619.63319.19518.16419.78314.28614.09113.73512.84013.19814.54811.40310.64711.035

-9.297-10.371-10.676-9.596-9.942-9.476-11.619-12.373-11.822-12.982-13.354-12.303-11.215-10.884-10.675-12.739-13.599-11.569-11.246-10.725-10.611-10.409-9.896-8.781-7.540-6.680-6.745-11.011-12.085-10.761-11.760-11.346-11.247-11.242-12.586-13.552-13.342-14.741-11.915-13.021-10.797-10.797-9.644-9.705-10.628-9.822-11.398

28.05127.44826.04725.00323.69924.80128.31828.44728.91829.77029.74130.35729.37828.45429.54531.21932.08131.48032.82733.68733.22534.94135.86836.71835.96536.88835.44836.77236.84737.45138.35238.82837.73338.31338.40839.21440.02139.20539.56540.06840.02941.18142.12842.55740.69341.23339.671

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

23.3625.7226.9228.1530.1728.9426.2125.4625.7027.4529.4332.1333.9833.0636.2627.2027.9025.1224.6423.5723.2022.6223.7821.7622.7621.3121.9723.9723.9425.8327.1730.0836.5441.8448.3350.9953.0052.1526.3025.8823.1523.0023.7523.1122.3419.8423.15

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1265 CA GLN A 8381266 CB GLN A 8381267 CG GLN A 8381268 CD GLN A 8381269 OE1 GLN A 8381270 NE2 GLN A 8381271 C GLN A 8381272 O GLN A 8381273 N THR A 8391274 CA THR A 839	9.6989.5278.2898.3079.3367.1578.5657.5698.7027.662	-11.326-12.422-12.273-10.999-10.627-10.338-11.423-10.706-12.314-12.474	39.08138.02037.13436.29035.72536.18740.09439.98341.07442.088	1.001.001.001.001.001.001.001.001.001.00	24.2625.2722.4525.5624.8223.0824.8223.7526.3326.16	AAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1275 CB THR A 8391276 OG1 THR A 8391277 CG2 THR A 8391278 C THR A 8391279 O THR A 8391280 N GLN A 8401281 CA GLN A 8401282 CB GLN A 8401283 CG GLN A 8401284 CD GLN A 8401285 OE1 GLN A 8401286 NE2 GLN A 8401287 C GLN A 8401288 O GLN A 8401289 N PHE A 8411290 CA PHE A 8411291 CB PHE A 8411292 CG PHE A 8411293 CD1 PHE A 8411294 CD2 PHE A 8411295 CE1 PHE A 8411296 CE2 PHE A 8411297 CZ PHE A 8411298 C PHE A 8411299 O PHE A 8411300 N GLU A 8421301 CA GLU A 8421302 CB GLU A 8421303 CG GLU A 8421304 CD GLU A 8421305 OE1 GLU A 8421306 OE2 GLU A 8421307 C GLU A 8421308 O GLU A 8421309 N GLU A 8431310 CA GLU A 8431311 CB GLU A 8431312 CG GLU A 8431313 CD GLU A 8431314 OE1 GLU A 8431315 OE2 GLU A 8431316 C GLU A 8431317 O GLU A 843

8.0048.2566.8457.4756.3588.5768.5269.91210.48211.32410.89412.5348.0107.2318.4478.0068.6408.0318.4487.0217.8656.4286.8556.4895.7905.9874.5574.2743.2283.6444.4343.1793.8002.7944.2933.6584.3343.9804.6604.5855.2653.7132.748

-13.597-14.816-13.817-11.179-10.681-10.637-9.404-9.072-10.137-11.185-11.795-11.405-8.242-7.417-8.180-7.123-7.311-6.441-5.125-6.932-4.314-6.123-4.811-7.195-6.186-8.405-8.607-10.091-10.343-9.861-10.554-8.786-8.095-7.399-8.429-7.982-8.640-10.118-10.752-10.176-11.833-6.457-5.825

43.08842.37844.05042.87343.01043.38544.15744.72145.66344.95143.96645.45643.30743.78042.05241.14539.76338.69738.52837.87737.56936.91336.75841.00741.07840.79740.63540.40039.34537.96137.29137.54241.86641.74043.05344.29045.49945.67646.88047.98646.72544.42644.848

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

28.6430.7526.6625.5325.1724.4724.8326.4530.9433.6032.5135.2223.0523.6921.6520.4419.2618.6218.0419.6317.1618.1917.6320.3715.9820.4723.7727.7932.6532.9336.7733.5223.2222.9323.1824.0227.9633.6337.8641.0041.9221.4520.19

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1318 N MET A 8441319 CA MET A 8441320 CB MET A 8441321 CG MET A 8441322 SD MET A 8441323 CE MET A 8441324 C MET A 8441325 O MET A 8441326 N ARG A 8451327 CA ARG A 8451328 CB ARG A 8451329 CG ARG A 8451330 CD ARG A 8451331 NE ARG A 845	4.8425.0056.4546.7478.4498.3644.0643.3324.0873.2303.4742.6493.2012.496	-5.869-4.418-4.032-2.542-2.108-0.338-3.703-2.793-4.121-3.511-4.180-3.614-4.107-3.542	44.05544.14343.83243.97443.50543.66943.17243.55841.91040.89439.53938.38537.05335.903	1.001.001.001.001.001.001.001.001.001.001.001.001.001.00	19.1919.2419.9119.0621.3116.7218.3317.4218.7019.9020.0221.7324.3828.68	AAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1332 CZ ARG A 8451333 NH1 ARG A 8451334 NH2 ARG A 8451335 C ARG A 8451336 O ARG A 8451337 N SER A 8461338 CA SER A 8461339 CB SER A 8461340 OG SER A 8461341 C SER A 8461342 O SER A 8461343 N SER A 8471344 CA SER A 8471345 CB SER A 8471346 OG SER A 8471347 C SER A 8471348 O SER A 8471349 N TYR A 8481350 CA TYR A 8481351 CB TYR A 8481352 CG TYR A 8481353 CD1 TYR A 8481354 CE1 TYR A 8481355 CD2 TYR A 8481356 CE2 TYR A 8481357 CZ TYR A 8481358 OH TYR A 8481359 C TYR A 8481360 O TYR A 8481361 N ILE A 8491362 CA ILE A 8491363 CB ILE A 8491364 CG2 ILE A 8491365 CG1 ILE A 8491366 CD1 ILE A 8491367 C ILE A 8491368 O ILE A 8491369 N ARG A 8501370 CA ARG A 850

1.3080.6770.7501.7541.0041.341-0.044-0.275-0.127-0.420-1.5240.5060.2471.4081.2200.016-0.8530.7940.6151.8732.9542.8623.8174.0314.9934.8785.825-0.643-1.233-1.060-2.286-2.487-3.915-1.443-1.505-3.419-4.350-3.327-4.337

-3.950-4.939-3.369-3.631-2.657-4.824-5.025-6.491-7.322-4.107-3.563-3.923-3.063-3.137-2.210-1.612-0.938-1.1200.2580.7401.1122.2922.6160.2640.5791.7562.0760.4281.509-0.640-0.588-1.883-1.928-1.943-3.204-0.4590.331-1.237-1.179

35.47436.09634.41941.28441.22741.69242.08342.45241.30643.24743.29144.18445.32946.32347.37244.91845.46543.96043.52542.80443.79644.54145.50744.04045.00545.73346.68242.67442.63642.00341.20940.37539.80639.25538.41342.23242.06243.30644.356

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

29.8031.7132.3019.7418.8318.8719.7221.6721.7120.4119.3419.0418.3520.4824.2517.6916.7016.1616.4816.1215.3215.5515.9916.0815.1017.3316.5616.1916.1616.1217.5316.6011.4616.2417.3717.5219.2918.6219.04

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1371 CB ARG A 8501372 CG ARG A 8501373 CD ARG A 8501374 NE ARG A 8501375 CZ ARG A 8501376 NH1 ARG A 8501377 NH2 ARG A 8501378 C ARG A 8501379 O ARG A 8501380 N GLU A 8511381 CA GLU A 8511382 CB GLU A 8511383 CG GLU A 8511384 CD GLU A 8511385 OE1 GLU A 8511386 OE2 GLU A 8511387 C GLU A 8511388 O GLU A 851	-4.081-4.325-4.508-3.302-2.261-2.266-1.202-4.333-5.384-3.158-3.049-1.580-1.378-1.946-2.123-2.198-3.657-4.258	-2.252-3.677-4.651-4.816-5.569-6.246-5.6410.2060.7170.8252.1542.4763.4852.9951.7673.8343.2224.200	45.42544.94246.10446.90546.55845.41347.36045.00245.41045.08045.68745.98747.11748.44448.59749.34044.76845.235	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	17.6320.0419.3421.2223.7720.5623.3118.7217.5317.5816.8017.6318.5017.7717.4418.2216.7920.29	AAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1389 N LEU A 8521390 CA LEU A 8521391 CB LEU A 8521392 CG LEU A 8521393 CD1 LEU A 8521394 CD2 LEU A 8521395 C LEU A 8521396 O LEU A 8521397 N ILE A 8531398 CA ILE A 8531399 CB ILE A 8531400 CG2 ILE A 8531401 CG1 ILE A 8531402 CD1 ILE A 8531403 C ILE A 8531404 O ILE A 8531405 N LYS A 8541406 CA LYS A 8541407 CB LYS A 8541408 CG LYS A 8541409 CD LYS A 8541410 CE LYS A 8541411 NZ LYS A 8541412 C LYS A 8541413 O LYS A 8541414 N ALA A 8551415 CA ALA A 8551416 CB ALA A 8551417 C ALA A 8551418 O ALA A 8551419 N ILE A 8561420 CA ILE A 8561421 CB ILE A 8561422 CG2 ILE A 8561423 CG1 ILE A 856

-3.497-4.063-3.708-4.438-4.188-3.972-5.576-6.251-6.102-7.535-7.898-9.353-7.700-7.798-8.003-9.065-7.207-7.559-6.574-6.560-5.459-5.237-4.022-7.530-8.353-6.559-6.414-5.177-7.668-8.194-8.138-9.341-9.663-11.043-8.591

3.0403.9733.5544.3105.8103.8073.9344.9592.7342.5631.0610.8800.415-1.1033.3223.9463.2904.0093.6972.2762.1770.7710.7465.5176.2675.9567.3717.5747.8548.9317.0547.3936.3126.5746.318

43.46242.49341.06339.94140.07638.58242.66642.59342.89043.07843.17343.63941.79741.79544.31644.29445.38546.60947.73948.25549.30449.78750.64546.35246.88245.55445.21644.33244.48644.77143.53542.77941.72041.10640.626

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

15.3716.5515.5116.7114.6516.6817.1617.8017.8618.2417.1818.0115.6615.6018.8820.7219.2119.7319.2923.2125.7827.2227.6318.4017.4718.3219.4618.1120.0820.3121.8722.2121.3222.8121.10

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1424 CD1 ILE A 8561425 C ILE A 8561426 O ILE A 8561427 N GLY A 8571428 CA GLY A 8571429 C GLY A 8571430 O GLY A 8571431 N LEU A 8581432 CA LEU A 8581433 CB LEU A 8581434 CG LEU A 8581435 CD1 LEU A 8581436 CD2 LEU A 8581437 C LEU A 8581438 O LEU A 8581439 N ARG A 8591440 CA ARG A 8591441 CB ARG A 8591442 CG ARG A 8591443 CD ARG A 8591444 NE ARG A 8591445 CZ ARG A 859	-8.721-10.525-11.333-10.617-11.712-11.791-12.818-10.713-10.687-9.275-8.196-6.867-8.611-11.663-12.139-11.956-12.864-12.079-10.950-10.168-9.060-8.256	5.1697.4958.4176.5396.5317.7547.9938.5339.73310.3309.52110.2649.29410.80711.62110.81611.81412.81013.47714.47915.02416.000	39.62543.73943.65144.65745.61146.50847.14546.56647.40047.43748.15348.07049.60646.92147.71445.62645.07644.21844.98344.14944.92944.524	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	17.7823.7523.5124.6925.9627.3625.7828.1229.6328.2827.3327.6627.3232.5331.1635.0040.1141.5945.1946.9449.3050.75	AAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1446 NH1 ARG A 8591447 NH2 ARG A 8591448 C ARG A 8591449 O ARG A 8591450 N GLN A 8601451 CA GLN A 8601452 CB GLN A 8601453 CG GLN A 8601454 CD GLN A 8601455 OE1 GLN A 8601456 NE2 GLN A 8601457 C GLN A 8601458 O GLN A 8601459 N LYS A 8611460 CA LYS A 8611461 CB LYS A 8611462 CG LYS A 8611463 CD LYS A 8611464 CE LYS A 8611465 NZ LYS A 8611466 C LYS A 8611467 O LYS A 8611468 N GLY A 8621469 CA GLY A 8621470 C GLY A 8621471 O GLY A 8621472 N VAL A 8631473 CA VAL A 8631474 CB VAL A 8631475 CG1 VAL A 8631476 CG2 VAL A 863

-8.426-7.278-13.964-15.145-13.568-14.521-13.782-12.820-13.514-12.874-14.829-15.386-15.055-16.496-17.425-18.081-17.072-17.738-18.380-19.063-18.469-19.079-18.660-19.614-18.891-17.832-19.464-18.859-19.721-19.897-21.074

16.56016.41811.16911.46910.2829.5928.7869.63310.78511.75610.6778.6827.5199.2358.4979.45010.17311.20312.32213.3207.8448.4996.5445.8154.7284.9663.5322.4011.1300.8291.319

43.33345.31744.25144.42943.34642.49341.42440.60439.90139.49839.74243.34643.58043.82144.65745.65746.54347.44146.62947.50143.76342.91743.95043.13942.37141.78942.36741.67841.85343.33441.193

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

52.2350.6843.1043.3245.8348.8349.9050.9551.8552.0152.0250.1651.0550.9951.2352.2253.6256.5757.5157.7250.7551.2548.7846.5945.0942.6143.9444.0944.8346.1045.96

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1477 C VAL A 8631478 O VAL A 8631479 N VAL A 8641480 CA VAL A 8641481 CB VAL A 8641482 CG1 VAL A 8641483 CG2 VAL A 8641484 C VAL A 8641485 O VAL A 8641486 N SER A 8651487 CA SER A 8651488 CB SER A 8651489 OG SER A 8651490 C SER A 8651491 O SER A 8651492 N SER A 8661493 CA SER A 8661494 CB SER A 8661495 OG SER A 8661496 C SER A 8661497 O SER A 8661498 N SER A 8671499 CA SER A 8671500 CB SER A 8671501 OG SER A 8671502 C SER A 867	-18.624-17.542-19.628-19.506-20.878-21.395-20.745-18.500-17.720-18.518-17.598-17.972-17.071-16.153-15.262-15.927-14.584-14.567-15.330-14.073-12.871-14.991-14.634-15.815-15.419-14.214	2.6412.3573.1683.4143.7755.0753.8744.5194.4035.5856.6967.8658.9436.2836.5295.6545.2244.7143.5284.1424.0463.3382.2681.3130.1562.845	40.18639.67139.49338.06137.43038.00235.92137.74836.80638.54038.33839.25139.08138.61437.80039.76440.13641.58441.73339.18638.92538.66137.73237.54936.83436.376	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	42.9043.1540.8739.5339.7140.6241.2637.8837.3435.7435.3937.7941.8433.4531.5830.1929.8330.5535.0728.9026.6528.3730.8332.5839.2930.15	AAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1503 O SER A 8671504 N GLN A 8681505 CA GLN A 8681506 CB GLN A 8681507 CG GLN A 8681508 CD GLN A 8681509 OE1 GLN A 8681510 NE2 GLN A 8681511 C GLN A 8681512 O GLN A 8681513 N ARG A 8691514 CA ARG A 8691515 CB ARG A 8691516 CG ARG A 8691517 CD ARG A 8691518 NE ARG A 8691519 CZ ARG A 8691520 NH1 ARG A 8691521 NH2 ARG A 8691522 C ARG A 8691523 O ARG A 8691524 N PHE A 8701525 CA PHE A 8701526 CB PHE A 8701527 CG PHE A 8701528 CD1 PHE A 8701529 CD2 PHE A 870

-13.253-14.940-14.616-15.735-17.027-18.021-17.714-19.219-13.306-12.501-13.106-11.904-12.001-10.842-10.865-9.901-9.722-10.443-8.831-10.667-9.640-10.767-9.657-10.030-8.945-7.878-8.975

2.3763.8574.5015.4594.7685.7276.3875.8065.2795.3395.8756.6517.2578.1659.44610.41911.62412.00212.4535.7606.1594.5533.6072.3131.2731.3420.237

35.76035.91234.64334.22533.79833.16032.16433.72934.78033.84735.95236.23937.64338.02637.23037.73437.20936.15937.73436.14235.58936.68936.64937.38037.36138.25236.432

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

29.6329.5930.5033.4240.7944.3848.1447.0028.7628.3725.5423.9324.1424.3826.9826.6027.3227.7926.2021.7121.0920.5221.9523.0923.4424.3123.49

AAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1530 CE1 PHE A 8701531 CE2 PHE A 8701532 CZ PHE A 8701533 C PHE A 8701534 O PHE A 8701535 N TYR A 8711536 CA TYR A 8711537 CB TYR A 8711538 CG TYR A 8711539 CD1 TYR A 8711540 CE1 TYR A 8711541 CD2 TYR A 8711542 CE2 TYR A 8711543 CZ TYR A 8711544 OH TYR A 8711545 C TYR A 8711546 O TYR A 8711547 N GLN A 8721548 CA GLN A 8721549 CB GLN A 8721550 CG GLN A 8721551 CD GLN A 8721552 OE1 GLN A 8721553 NE2 GLN A 8721554 C GLN A 8721555 O GLN A 8721556 N LEU A 8731557 CA LEU A 8731558 CB LEU A 8731559 CG LEU A 873	-6.858-7.960-6.902-9.316-8.145-10.346-10.132-11.466-11.291-10.944-10.709-11.404-11.168-10.821-10.579-9.388-8.399-9.881-9.295-10.088-11.548-12.270-12.344-12.800-7.833-6.998-7.533-6.175-6.145-6.994	0.391-0.717-0.6393.2903.1893.1312.8352.6282.4361.1921.0273.5163.3622.1171.9663.9863.7785.2006.3947.6277.5948.8449.1489.5856.6266.8796.5576.7916.8788.036	38.21536.38837.28135.19234.81834.36732.95732.23430.74330.21628.84629.86528.49927.99826.65032.28531.58732.50131.89932.30931.90732.34433.53631.38132.26331.39233.55334.00735.53836.083	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	23.3123.1722.8822.3019.1322.4023.0925.4429.5031.4534.5430.7433.3434.3838.8321.6420.8921.0821.6323.9729.5032.0235.4336.1120.9517.5618.1219.8419.9420.53	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1560 CD1 LEU A 8731561 CD2 LEU A 8731562 C LEU A 8731563 0 LEU A 8731564 N THR A 8741565 CA THR A 8741566 CB THR A 8741567 OG1 THR A 8741568 CG2 THR A 8741569 C THR A 8741570 O THR A 8741571 N LYS A 8751572 CA LYS A 8751573 CB LYS A 8751574 CG LYS A 8751575 CD LYS A 8751576 CE LYS A 8751577 NZ LYS A 8751578 C LYS A 8751579 O LYS A 8751580 N LEU A 8761581 CA LEU A 8761582 CB LEU A 876

-6.851-6.551-5.221-4.110-5.656-4.811-5.361-6.725-5.279-4.689-3.623-5.773-5.752-7.129-7.208-6.942-6.923-6.757-4.722-3.984-4.679-3.728-3.914

8.1459.3365.7246.0334.4683.3822.0171.8781.9053.4253.1323.8063.9154.3164.3312.9442.9641.5944.9764.8106.0667.1498.264

37.59835.41733.50033.06233.54233.07733.53833.12635.06231.55330.99230.88529.43128.89027.36926.79225.27024.70529.04728.07929.81329.56530.606

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

20.9323.0520.6519.4020.0420.7720.8521.7020.6322.6623.2622.4423.4524.2527.7330.1531.9635.3622.4123.2622.4922.3722.36

AAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1583 CG LEU A 8761584 CD1 LEU A 8761585 CD2 LEU A 8761586 C LEU A 8761587 O LEU A 8761588 N LEU A 8771589 CA LEU A 8771590 CB LEU A 8771591 CG LEU A 8771592 CD1 LEU A 8771593 CD2 LEU A 8771594 C LEU A 8771595 O LEU A 8771596 N ASP A 8781597 CA ASP A 8781598 CB ASP A 8781599 CG ASP A 8781600 OD1 ASP A 8781601 OD2 ASP A 8781602 C ASP A 8781603 O ASP A 8781604 N ASN A 8791605 CA ASN A 8791606 CB ASN A 8791607 CG ASN A 8791608 OD1 ASN A 8791609 ND2 ASN A 8791610 C ASN A 8791611 O ASN A 8791612 N LEU A 8801613 CA LEU A 8801614 CB LEU A 8801615 CG LEU A 8801616 CD1 LEU A 880	-3.128-3.717-1.654-2.305-1.469-2.033-0.708-0.609-0.722-0.6440.397-0.4040.714-1.389-1.191-2.474-2.712-1.883-3.756-0.8020.132-1.524-1.275-2.361-3.730-3.840-4.7810.0980.5930.7112.0282.4561.9062.583	9.57910.6049.3626.5896.8755.7885.1984.4095.2724.3816.3184.3004.3223.5182.6511.8850.6580.338-0.0023.5183.1944.6205.5296.6126.0544.9736.8076.2036.6586.2766.9007.0338.2258.268	30.48331.43930.79629.64028.77730.66830.81432.12533.39134.62333.42229.61429.08529.17728.01427.65728.53029.40828.32326.81326.07626.62525.50925.43225.06324.48625.38125.54924.51726.72726.83828.29829.08130.450	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	24.2824.8123.9722.3019.8820.8120.5118.0119.5719.9519.1020.5017.2320.1621.7722.6124.9020.6927.2421.5422.5821.9124.6223.6326.8926.8726.3925.6226.4924.0725.8325.5229.5327.82	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1617 CD2 LEU A 8801618 C LEU A 8801619 O LEU A 8801620 N HIS A 8811621 CA HIS A 8811622 CB HIS A 8811623 CG HIS A 8811624 CD2 HIS A 8811625 ND1 HIS A 8811626 CE1 HIS A 8811627 NE2 HIS A 8811628 C HIS A 8811629 O HIS A 8811630 N ASP A 8821631 CA ASP A 8821632 CB ASP A 8821633 CG ASP A 8821634 OD1 ASP A 8821635 OD2 ASP A 882

2.1703.1124.0353.0073.9873.5203.8054.9342.8663.4044.6594.2355.3793.1593.2671.8911.2621.6880.359

9.5246.1466.7604.8183.9952.5321.7651.6560.9620.3910.7964.5084.6414.8165.3035.2733.9003.0173.699

28.31526.07825.54926.03825.33525.29026.54827.28927.16228.22628.32523.91623.48323.20321.83521.17921.23820.46022.081

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

28.4725.3425.1926.4026.0027.7429.8029.9731.2930.7132.8726.3825.8625.8725.6631.4535.8237.0639.76

AAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1636 C ASP A 8821637 O ASP A 8821638 N LEU A 8831639 CA LEU A 8831640 CB LEU A 8831641 CG LEU A 8831642 CD1 LEU A 8831643 CD2 LEU A 8831644 C LEU A 8831645 O LEU A 8831646 N VAL A 8841647 CA VAL A 8841648 CB VAL A 8841649 CG1 VAL A 8841650 CG2 VAL A 8841651 C VAL A 8841652 O VAL A 8841653 N LYS A 8851654 CA LYS A 8851655 CB LYS A 8851656 CG LYS A 8851657 CD LYS A 8851658 CE LYS A 8851659 NZ LYS A 8851660 C LYS A 8851661 O LYS A 8851662 N GLN A 8861663 CA GLN A 8861664 CB GLN A 8861665 CG GLN A 8861666 CD GLN A 8861667 OE1 GLN A 8861668 NE2 GLN A 8861669 C GLN A 8861670 O GLN A 8861671 N LEU A 8871672 CA LEU A 8871673 CB LEU A 887	3.8534.6923.4123.9143.1463.4082.2064.6925.4146.2095.7947.1937.3018.7536.7248.0619.2647.4588.2277.3888.1427.2927.9777.1788.7419.8557.9438.3687.2146.0984.9423.9955.0169.54610.4839.49510.56810.163	6.7066.9907.5838.9509.75911.26011.91111.5258.9259.6158.1167.9877.1486.7727.9547.3777.6316.5855.9954.9764.3083.2222.6471.5327.0786.9768.1179.20810.1759.59310.56610.27111.7289.96310.36510.15310.84911.118	21.75720.90422.64822.67123.71923.83624.51724.62422.98922.35423.97124.37025.66625.95326.83123.26123.18922.38421.29620.53219.38818.73817.50616.91720.34119.82020.11419.23718.98218.11917.91417.18818.55719.86319.16821.17821.88023.336	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	23.1423.9420.9620.2520.7523.1124.8424.6319.0116.7818.6916.9517.8115.3415.8917.6217.2118.8919.6622.1624.5627.9730.8933.1419.4117.3420.3020.0524.0731.5436.1541.2038.6720.5317.9918.0917.2717.29	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1674 CG LEU A 8871675 CD1 LEU A 8871676 CD2 LEU A 8871677 C LEU A 8871678 O LEU A 8871679 N HIS A 8881680 CA HIS A 8881681 CB HIS A 8881682 CG HIS A 8881683 CD2 HIS A 8881684 ND1 HIS A 8881685 CE1 HIS A 8881686 NE2 HIS A 8881687 C HIS A 8881688 O HIS A 888

8.8468.6608.85011.83512.92711.67812.79912.31612.17012.60911.55311.62212.25913.54614.776

11.88612.25213.1379.99910.5078.7007.7716.3436.0186.6624.8694.8165.8927.8027.862

23.52024.99722.66121.82521.57422.04822.00622.27923.73324.84024.18025.49825.92420.67720.654

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

19.3016.9916.7016.4218.7915.3115.6913.4516.9516.7318.4319.0619.9914.5515.76

AAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1689 N LEU A 8891690 CA LEU A 8891691 CB LEU A 8891692 CG LEU A 8891693 CD1 LEU A 8891694 CD2 LEU A 8891695 C LEU A 8891696 O LEU A 8891697 N TYR A 8901698 CA TYR A 8901699 CB TYR A 8901700 CG TYR A 8901701 CD1 TYR A 8901702 CE1 TYR A 8901703 CD2 TYR A 8901704 CE2 TYR A 8901705 CZ TYR A 8901706 OH TYR A 8901707 C TYR A 8901708 O TYR A 8901709 N CYS A 8911710 CA CYS A 8911711 CB CYS A 8911712 SG CYS A 8911713 C CYS A 8911714 O CYS A 8911715 N LEU A 8921716 CA LEU A 8921717 CB LEU A 8921718 CG LEU A 8921719 CD1 LEU A 8921720 CD2 LEU A 8921721 C LEU A 8921722 O LEU A 8921723 N ASN A 8931724 CA ASN A 8931725 CB ASN A 8931726 CG ASN A 8931727 OD1 ASN A 8931728 ND2 ASN A 8931729 C ASN A 8931730 O ASN A 893	12.80713.42612.37112.88513.99811.75114.17115.29613.54414.16713.18113.72014.63115.14613.33613.85114.75415.28315.43216.45115.35516.48816.06017.40117.63418.78917.32218.36617.80218.81719.97618.14619.03520.25918.24418.81717.72617.04017.69415.71619.73320.837	7.7517.7637.5517.5716.5487.2839.0699.06110.18911.49712.61214.01714.58015.86314.77516.05916.59317.84611.60412.14311.09211.12510.62110.54610.27210.7049.0618.1906.7985.7795.6454.4308.7868.7459.3319.92110.4369.3228.4079.40311.07111.205	19.57118.24717.14615.69315.52314.71218.00017.49818.35318.16518.54518.33619.23219.02617.22517.00917.91217.69419.02218.58420.24621.16422.54923.77820.62520.60420.17819.64619.32518.77919.75018.56418.40818.28617.48616.28415.33714.57814.08114.46516.66316.124	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	14.9515.6615.1516.4514.9115.9116.2015.7215.8915.4216.2319.7917.4720.8820.0920.1721.6522.1114.9215.0213.5613.3815.6117.4412.4714.7913.9913.4214.1616.5017.3015.8513.6514.6813.7415.8618.0019.2820.9721.1316.8214.75	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

1731 N THR A 8941732 CA THR A 8941733 CB THR A 8941734 OG1 THR A 8941735 CG2 THR A 8941736 C THR A 8941737 O THR A 8941738 N PHE A 8951739 CA PHE A 8951740 CB PHE A 8951741 CG PHE A 895

19.27320.06119.25818.05520.09121.35922.42521.26922.43522.00423.129

11.89813.03713.91214.37115.11312.56613.15311.50110.9479.7689.135

17.60018.04619.03318.39419.48418.71518.50119.50920.19921.08021.849

1.001.001.001.001.001.001.001.001.001.001.00

14.7816.3918.6918.5518.3417.2015.6114.7416.1018.2417.59

AAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1742 CD1 PHE A 8951743 CD2 PHE A 8951744 CE1 PHE A 8951745 CE2 PHE A 8951746 CZ PHE A 8951747 C PHE A 8951748 O PHE A 8951749 N ILE A 8961750 CA ILE A 8961751 CB ILE A 8961752 CG2 ILE A 8961753 CG1 ILE A 8961754 CD1 ILE A 8961755 C ILE A 8961756 O ILE A 8961757 N GLN A 8971758 CA GLN A 8971759 CB GLN A 8971760 CG GLN A 8971761 CD GLN A 8971762 OE1 GLN A 8971763 NE2 GLN A 8971764 C GLN A 8971765 O GLN A 8971766 N SER A 8981767 CA SER A 8981768 CB SER A 8981769 OG SER A 8981770 C SER A 8981771 O SER A 8981772 N ARG A 8991773 CA ARG A 8991774 CB ARG A 8991775 CG ARG A 8991776 CD ARG A 8991777 NE ARG A 8991778 CZ ARG A 8991779 NH1 ARG A 8991780 NH2 ARG A 8991781 C ARG A 8991782 O ARG A 8991783 N ALA A 9001784 CA ALA A 9001785 CB ALA A 9001786 C ALA A 9001787 O ALA A 900	23.67423.63724.71224.67625.21423.47024.66522.99323.84322.99723.78322.57521.53724.54225.72423.80724.34923.30522.66721.46220.56821.43424.74324.89224.92725.25625.48226.61226.43126.33927.52828.67929.88030.42031.72732.30833.51633.96334.28228.35928.63027.78127.42426.82126.43626.536	9.7677.9009.1737.2957.93310.47210.7409.7549.2438.4478.2317.1066.38210.39410.31011.47712.63713.14612.03912.51011.72013.79313.78014.92213.47514.49813.85713.01515.42816.62914.89215.73614.87613.99513.32012.56812.01311.34512.12616.74317.93816.25417.11316.27618.19819.341	22.96421.46423.69122.18123.29819.17019.30018.15717.08416.05214.75816.64915.81116.36016.02916.13215.42714.42713.59612.80412.48312.47616.36615.92517.64618.64120.01620.01418.32118.56317.79017.46817.05218.16917.77518.88518.86219.91917.78416.36316.49715.27114.15013.02214.57614.141	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	19.3618.7719.7220.8919.5317.0116.5516.6118.0618.7220.2318.1119.5018.6819.1217.2919.0319.6721.8122.6523.7621.5618.1717.2419.2919.4819.5923.6120.3419.8520.1023.3127.1633.5739.7245.2348.8850.4349.7024.4623.8923.6625.4124.8025.8924.07	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOMATOMATOMATOMATOMATOM

1788 N LEU A 9011789 CA LEU A 9011790 CB LEU A 9011791 CG LEU A 9011792 CD1 LEU A 9011793 CD2 LEU A 9011794 C LEU A 901

25.49624.47123.18022.68421.45822.36124.852

17.83618.76517.99317.06516.31217.86919.587

15.44615.90816.19815.08815.56913.84117.139

1.001.001.001.001.001.001.00

24.9425.7226.8726.2526.7828.0326.55

AAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1795 O LEU A 9011796 N SER A 9021797 CA SER A 9021798 CB SER A 9021799 OG SER A 9021800 C SER A 9021801 O SER A 9021802 N VAL A 9031803 CA VAL A 9031804 CB VAL A 9031805 CG1 VAL A 9031806 CG2 VAL A 9031807 C VAL A 9031808 O VAL A 9031809 N GLU A 9041810 CA GLU A 9041811 CB GLU A 9041812 CG GLU A 9041813 CD GLU A 9041814 OE1 GLU A 9041815 OE2 GLU A 9041816 C GLU A 9041817 O GLU A 9041818 N PHE A 9051819 CA PHE A 9051820 CB PHE A 9051821 CG PHE A 9051822 CD1 PHE A 9051823 CD2 PHE A 9051824 CE1 PHE A 9051825 CE2 PHE A 9051826 CZ PHE A 9051827 C PHE A 9051828 O PHE A 9051829 N PRO A 9061830 CD PRO A 9061831 CA PRO A 9061832 CB PRO A 9061833 CG PRO A 9061834 C PRO A 9061835 O PRO A 9061836 N GLU A 9071837 CA GLU A 9071838 CB GLU A 9071839 CG GLU A 9071840 CD GLU A 9071841 OE1 GLU A 9071842 OE2 GLU A 9071843 C GLU A 9071844 O GLU A 9071845 N MET A 908	24.05826.05826.52626.68327.66425.59525.30325.12124.24422.96022.10022.19025.00425.46225.14925.86326.49427.49627.98528.41627.93924.94723.80125.46724.73624.48323.37823.61122.09522.58921.06621.31125.60426.66325.17924.08425.96325.15724.56126.14725.53226.98227.31728.24329.01829.94230.63729.97826.16626.04225.344	20.40219.37420.09421.58921.80619.92220.87418.70218.43017.71217.37318.60117.55116.46818.02317.26118.20119.19120.16619.70321.39016.29416.62415.10214.08812.83312.99313.62512.51913.78512.67513.30913.71513.11514.08315.01013.75614.39715.59412.25211.44811.89210.50410.4579.1549.14010.1548.1149.5178.5439.742	17.61017.66018.84618.54917.55220.04220.76820.24721.37520.91722.11519.94222.35722.00423.58824.60525.63625.07026.12327.20325.87225.34425.66025.62126.37025.52124.51723.29924.79522.37323.87722.66027.56527.39528.78629.12829.98131.10830.44230.17029.47131.13831.43532.65632.78833.99334.22034.70631.64630.90832.665	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	25.1225.5725.2026.7632.1124.9822.8523.8922.4921.0020.3521.6322.2222.9922.4922.9926.5432.9335.6938.4136.8022.4621.3119.5220.1317.6720.0118.4016.5518.7018.4818.4219.4818.9719.5220.3819.8719.0320.4020.9319.7422.3523.4528.1234.8638.0641.0738.8121.7921.4922.08	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

ATOMATOM

1846 CA MET A 9081847 CB MET A 908

24.24123.538

8.8229.193

32.93734.245

1.001.00

23.2827.12

AA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1848 CG MET A 9081849 SD MET A 9081850 CE MET A 9081851 C MET A 9081852 O MET A 9081853 N MET A 9091854 CA MET A 9091855 CB MET A 9091856 CG MET A 9091857 SD MET A 9091858 CE MET A 9091859 C MET A 9091860 O MET A 9091861 N SER A 9101862 CA SER A 9101863 CB SER A 9101864 OG SER A 9101865 C SER A 9101866 O SER A 9101867 N GLU A 9111868 CA GLU A 9111869 CB GLU A 9111870 CG GLU A 9111871 CD GLU A 9111872 OE1 GLU A 9111873 OE2 GLU A 9111874 C GLU A 9111875 O GLU A 9111876 N VAL A 9121877 CA VAL A 9121878 CB VAL A 9121879 CG1 VAL A 9121880 CG2 VAL A 912188l C VAL A 9121882 O VAL A 9121883 N ILE A 9131884 CA ILE A 9131885 CB ILE A 9131886 CG2 ILE A 9131887 CG1 ILE A 9131888 CD1 ILE A 9131889 C ILE A 9131890 O ILE A 9131891 N ALA A 9141892 CA ALA A 9141893 CB ALA A 9141894 C ALA A 9141895 O ALA A 9141896 N ALA A 9151897 CA ALA A 9151898 CB ALA A 9151899 C ALA A 9151900 O ALA A 915	24.34623.44022.19923.23022.70022.96722.03621.88320.94719.19918.99322.57621.85423.85824.48425.93825.99824.42724.21024.61024.58724.96524.95025.16526.20724.29023.23123.16422.15120.82719.71820.02519.60220.45419.87620.79420.47720.87520.82919.92620.32021.18820.57022.48623.27624.75722.82322.73822.53222.11922.15520.75920.627	8.8609.1977.8978.7577.6869.8989.95811.40212.26911.80212.1669.0878.2829.2518.4698.90810.2496.9766.1536.6385.2445.1493.7363.7004.2043.1664.5743.4935.2024.6135.4045.4416.8074.5353.5465.5715.5896.9496.8628.0429.4464.4483.6944.3133.2703.4531.8780.9731.7150.4250.460-0.093-1.277	35.48937.02536.98l31.79931.50431.16630.04129.54230.35930.15028.37428.91028.33028.60427.54627.36426.90027.86926.98229.14229.57831.06031.62633.13633.60933.85429.34728.75629.80729.62330.37431.86829.81928.14927.69921.39225.96925.33023.81025.83025.42025.24924.50325.49224.85725.20325.26824.44126.55l27.07728.60226.61626.315	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	34.6243.7438.8620.8320.8618.9319.7921.2720.3426.9123.5919.0419.8918.8920.4720.1920.6221.2019.2922.2724.8629.3135.8040.8045.4743.6123.8122.5920.8822.2322.2823.6123.2120.9621.4720.4721.4521.9121.4719.9423.2222.6823.6023.1124.5524.1724.8524.8426.2527.1626.4327.2828.47	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	1901 N GLN A 9161902 CA GLN A 9161903 CB GLN A 9161904 CG GLN A 9161905 CD GLN A 9161906 OE1 GLN A 9161907 NE2 GLN A 9161908 C GLN A 9161909 O GLN A 9161910 N LEU A 9171911 CA LEU A 9171912 CB LEU A 9171913 CG LEU A 9171914 CD1 LEU A 9171915 CD2 LEU A 9171916 C LEU A 9171917 O LEU A 9171918 N PRO A 9181919 CD PRO A 9181920 CA PRO A 9181921 CB PRO A 9181922 CG PRO A 9181923 C PRO A 9181924 O PRO A 9181925 N LYS A 9191926 CA LYS A 9191927 CB LYS A 9191928 CG LYS A 9191929 CD LYS A 9191930 CE LYS A 9191931 NZ LYS A 9191932 C LYS A 9191933 O LYS A 9191934 N ILE A 9201935 CA ILE A 9201936 CB ILE A 9201937 CG2 ILE A 9201938 CG1 ILE A 9201939 CD1 ILE A 9201940 C ILE A 9201941 O ILE A 9201942 N LEU A 9211943 CA LEU A 9211944 CB LEU A 9211945 CG LEU A 9211946 CD1 LEU A 9211947 CD2 LEU A 9211948 C LEU A 9211949 O LEU A 9211950 N ALA A 9221951 CA ALA A 9221952 CB ALA A 9221953 C ALA A 922	19.75418.42917.52918.13418.33717.80819.10117.62216.76617.85617.03017.48416.86417.11315.36716.84615.71717.93919.36817.76419.19020.01716.85115.91817.13216.35616.94416.26316.66718.18018.59814.88213.98614.63113.26213.24211.82013.78113.90312.54011.42413.18012.58513.50313.41614.46212.00512.30411.32413.16212.98914.29411.889	0.7730.2720.337-0.202-1.704-2.408-2.2060.8300.1192.0732.6394.0625.1656.5364.9131.8261.6621.3151.4940.5300.1061.247-0.670-0.932-1.386-2.561-3.152-4.419-4.723-4.789-4.886-2.213-2.941-1.099-0.6690.5521.0980.1381.284-0.328-0.7880.4720.8511.8293.2664.1393.796-0.362-0.386-1.372-2.578-3.354-3.466	26.52626.17827.41828.70428.68827.82829.65425.01124.49624.58823.51823.15024.01023.37124.14722.24321.77121.65621.97020.42920.08220.62220.68319.92421.76622.15423.43623.93025.37425.53626.97122.37521.94423.05723.32124.26724.40225.64026.61922.02521.78821.17919.90419.16719.68018.99519.40919.02218.28019.10718.30518.24318.866	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	24.5623.8823.6825.9428.6629.3029.8721.9320.4821.0121.5424.2427.1425.7427.4421.7122.2620.5521.8920.4121.0321.4819.9118.2519.5719.4622.5427.1128.8029.8633.9820.1519.1420.3118.3320.8622.1418.3323.6619.5419.1320.1320.6321.6822.6921.0720.5621.9424.0820.4321.4920.0522.02	AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

#名称残基链Res#

X

Y

Z

OCC

B

SegID

1954 O ALA A 9221955 N GLY A 9231956 CA GLY A 9231957 C GLY A 9231958 O GLY A 9231959 N MET A 9241960 CA MET A 9241961 CB MET A 9241962 CG MET A 9241963 SD MET A 9241964 CE MET A 9241965 C MET A 9241966 O MET A 9241967 N VAL A 9251968 CA VAL A 9251969 CB VAL A 9251970 CG1 VAL A 9251971 CG2 VAL A 9251972 C VAL A 9251973 O VAL A 9251974 N LYS A 9261975 CA LYS A 9261976 CB LYS A 9261977 CG LYS A 9261978 CD LYS A 9261979 CE LYS A 9261980 NZ LYS A 9261981 C LYS A 9261982 O LYS A 9261983 N PRO A 9271984 CD PRO A 9271985 CA PRO A 9271986 CB PRO A 9271987 CG PRO A 9271988 C PRO A 9271989 O PRO A 9271990 N LEU A 9281991 CA LEU A 9281992 CB LEU A 9281993 CG LEU A 9281994 CD1 LEU A 9281995 CD2 LEU A 9281996 C LEU A 9281997 O LEU A 9281998 N LEU A 9291999 CA LEU A 9292000 CB LEU A 9292001 CG LEU A 9292002 CD1 LEU A 9292003 CD2 LEU A 9292004 C LEU A 9292005 O LEU A 9292006 N PHE A 930

11.54611.34210.28610.79410.03112.08012.65814.09114.17813.14114.16412.63113.60311.49911.23511.57113.06710.7459.7309.0539.2067.7767.5326.0625.8844.4124.2247.0377.0766.3676.3745.6295.2206.2294.4173.8014.0812.9303.2004.4194.4604.3501.7261.8260.596-0.627-1.107-0.272-0.739-0.397-1.722-1.820-2.541

-4.489-3.075-3.860-5.142-6.092-5.179-6.364-6.580-6.8 95-8.295-9.661-6.293-6.635-5.829-5.718-4.319-4.040-3.252-5.924-5.958-6.052-6.271-7.544-7.903-9.233-9.611-10.923-5.103-4.921-4.280-4.224-3.149-2.339-2.751-3.750-4.686-3.241-3.773-3.825-4.655-4.776-6.038-2.896-1.666-3.533-2.809-3.163-2.680-3.371-1.166-3.150-4.286-2.152

18.27420.01220.62921.26621.45621.60122.21521.72220.23819.76420.27023.73724.40424.25925.68926.26226.13325.55525.77324.73926.98627.15727.97728.12328.83928.92729.60327.80329.02626.98625.51627.55126.31625.26528.25327.74029.42730.13231.64032.06033.57931.42629.82429.81229.54929.23427.82526.64025.36326.52030.22630.69930.535

21.7721.4821.9521.4222.3119.4520.7922.0225.4028.6527.1520.3620.0420.4519.8319.5418.2517.2420.8117.1620.0322.6224.1527.6832.4733.3235.9922.5722.6323.3023.8323.7624.3025.5124.2322.9422.9224.2822.5924.3523.9926.0625.0327.4924.2924.1925.3923.4323.6823.9425.6623.4626.75

AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOM	2007 CA PHE A 9302008 CB PHE A 9302009 CG PHE A 9302010 CD 1PHE A 930	-3.657-3.949-2.857-2.662	-2.315-0.987-0.545-1.198	31.45132.15133.09334.306	1.001.001.001.00	28.3725.9424.3424.73	AAAA

2011 CD2 PHE A 9302012 CE1 PHE A 9302013 CE2 PHE A 9302014 CZ PHE A 9302015 C PHE A 9302016 O PHE A 9302017 N HIS A 9312018 CA HIS A 9312019 CB HIS A 9312020 CG HIS A 9312021 CD2 HIS A 9312022 ND1 HIS A 9312023 CE1 HIS A 9312024 NE2 HIS A 9312025 C HIS A 9312026 O HIS A 9312027 N LYS A 9322028 CA LYS A 9322029 CB LYS A 9322030 CG LYS A 9322031 CD LYS A 9322032 CE LYS A 9322033 NZ LYS A 9322034 C LYS A 9322035 O LYS A 9322036 OXT LYS A 9322037 CB GLN B 6822038 CG GLN B 6822039 CD GLN B 6822040 OE1 GLN B 6822041 NE2 GLN B 6822042 C GLN B 6822043 O GLN B 6822044 N GLN B 6822045 CA GLN B 6822046 N LEU B 6832047 CA LEU B 6832048 CB LEU B 6832049 CG LEU B 6832050 CD1 LEU B 6832051 CD2 LEU B 6832052 C LEU B 6832053 O LEU B 6832054 N ILE B 6842055 CA ILE B 6842056 CB ILE B 6842057 CG2 ILE B 6842058 CG1 ILE B 6842059 CD1 ILE B 684

-2.015-1.641-0.994-0.805-4.880-5.794-4.881-5.976-6.909-7.356-7.249-7.976-8.229-7.798-5.439-4.304-6.264-5.871-6.553-8.041-8.607-10.000-10.971-6.219-6.726-5.97118.99420.30420.21319.70720.71117.73916.62420.19418.92217.98616.94917.29617.34717.76315.98816.90615.84918.07418.19719.66519.74220.25919.612

0.511-0.8020.9140.256-2.776-3.391-2.476-2.856-1.666-0.9940.292-1.674-0.8360.363-3.341-3.045-4.087-4.607-5.953-5.969-7.375-7.477-6.540-3.625-2.528-3.965-21.280-21.103-21.557-22.642-20.728-20.948-20.450-20.628-20.478-21.915-22.424-23.831-24.973-26.253-25.149-21.464-21.218-20.923-19.974-19.802-18.819-21.152-21.778

32.75835.17533.61734.82830.66031.21529.36228.47528.23829.49729.90630.52331.51331.16427.13426.76226.40925.10724.85025.15925.03025.64225.01023.99724.31622.820-25.886-26.640-28.085-28.379-28.997-23.741-23.891-23.821-24.585-22.863-21.976-21.481-22.497-21.789-23.158-20.797-20.214-20.458-19.360-18.918-17.754-18.516-17.297

22.4424.8223.3923.8930.6829.0233.1838.6839.0240.3240.1740.3940.7641.7941.5541.9445.3749.3151.2553.1955.9157.0858.4950.6951.6453.4264.6467.4269.5870.6970.7260.5461.0162.9462.3057.8654.5256.0556.9157.1757.2851.4151.7846.8942.4142.3141.9543.9944.53

AAAAAAAAAAAAAAAAAAAAAAAAAABBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOM	2060 C ILE B 6842061 O ILE B 6842062 N PRO B 6852063 CD PRO B 6852064 CA PRO B 6852065 CB PRO B 6852066 CG PRO B 6852067 C PR0 B 685	17.68518.25516.59815.83816.03215.03014.55317.134	-18.616-18.010-18.123-18.725-16.824-16.555-17.922-15.763	-19.825-20.729-19.213-18.103-19.587-18.469-18.121-19.652	1.001.001.001.001.001.001.001.00	38.5 436.9135.6035.6933.1633.6234.5030.56	BBBBBBBB

2068 O PRO B 6852069 N PRO B 6862070 CD PRO B 6862071 CA PRO B 6862072 CB PRO B 6862073 CG PRO B 6862074 C PRO B 6862075 O PRO B 6862076 N LEU B 6872077 CA LEU B 6872078 CB LEU B 6872079 CG LEU B 6872080 CD1 LEU B 6872081 CD2 LEU B 6872082 C LEU B 6872083 O LEU B 6872084 N ILE B 6882085 CA ILE B 6882086 CB ILE B 6882087 CG2 ILE B 6882088 CG1 ILE B 6882089 CD1 ILE B 6882090 C ILE B 6882091 O ILE B 6882092 N ASN B 6892093 CA ASN B 6892094 CB ASN B 6892095 CG ASN B 6892096 OD1 ASN B 6892097 ND2 ASN B 6892098 C ASN B 6892099 O ASN B 6892100 N LEU B 6902101 CA LEU B 6902102 CB LEU B 6902103 CG LEU B 6902104 CD1 LEU B 6902105 CD2 LEU B 6902106 C LEU B 6902107 O LEU B 6902108 N LEU B 6912109 CA LEU B 6912110 CB LEU B 6912111 CG LEU B 6912112 CD1 LEU B 691

18.02917.08116.11618.08317.53216.86218.32119.46417.25217.39616.02516.03716.93614.61618.20719.02517.97418.70218.12019.05916.74115.96820.16621.05620.41121.77621.77023.16523.88523.56022.45123.61221.71222.23221.19921.62820.79821.46922.57023.63721.66621.88220.66919.38518.292

-15.738-14.880-14.858-13.823-13.010-14.063-12.967-12.648-12.601-11.771-11.372-10.547-9.323-10.132-12.467-11.840-13.760-14.512-15.927-16.808-15.831-17.135-14.572-14.491-14.696-14.743-14.963-15.126-16.064-14.210-13.415-13.370-12.332-11.000-9.942-8.481-7.601-8.047-10.893-10.395-11.376-11.331-11.906-11.068-11.772

-18.808-20.658-21.772-20.822-21.990-22.820-19.575-19.247-18.878-17.685-17.141-15.848-16.015-15.501-16.592-15.921-16.409-15.399-15.252-14.438-14.594-14.567-15.804-14.960-17.104-17.613-19.132-19.700-19.350-20.582-17.288-16.873-17.482-17.200-17.587-17.421-18.349-15.963-15.715-15.347-14.866-13.421-12.675-12.715-11.925

29.1128.1228.9727.6928.1329.9525.1025.1922.8722.3120.2821.3221.0422.0321.0623.0521.0920.0721.0521.4620.5320.9521.1018.8021.3724.0828.0434.1237.1137.7022.8723.0722.5121.7721.0024.9426.3623.1120.6420.5620.0018.3014.8316.4114.23

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2113 CD2 LEU B 6912114 C LEU B 6912115 0 LEU B 6912116 N MET B 6922117 CA MET B 6922118 CB MET B 6922119 CG MET B 6922120 SD MET B 6922121 CE MET B 6922122 C MET B 6922123 O MET B 6922124 N SER B 693	19.64823.14523.82623.45024.64624.67623.62023.86022.79125.88726.82725.872	-9.672-12.097-11.72 8-13.167-13.95 6-15.237-16.280-17.830-17.547-13.130-13.062-12.490	-12.136-13.029-12.079-13.757-13.470-14.319-13.983-14.932-16.333-13.793-13.003-14.959	1.001.001.001.001.001.001.001.001.001.001.001.00	16.1318.6517.9919.6421.7123.9528.8134.8834.6420.5519.6620.66	BBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMAT0MATOMATOMATOMATOMATOMATOMATOMATOMATOM

2125 CA SER B 6932126 CB SER B 6932127 OG SER B 6932128 C SER B 6932129 O SER B 6932130 N ILE B 6942131 CA ILE B 6942132 CB ILE B 6942133 CG2 ILE B 6942134 CG1 ILE B 6942135 CD1 ILE B 6942136 C ILE B 6942137 O ILE B 6942138 N GLU B 6952139 CA GLU B 6952140 CB GLU B 6952141 CG GLU B 6952142 CD GLU B 6952143 OE1 GLU B 6952144 OE2 GLU B 6952145 C GLU B 6952146 O GLU B 6952147 N PRO B 6962148 CD PRO B 6962149 CA PRO B 6962150 CB PRO B 6962151 CG PRO B 6962152 C PRO B 6962153 O PRO B 6962154 N ASP B 6972155 CA ASP B 6972156 CB ASP B 6972157 CG ASP B 6972158 OD1 ASP B 6972159 OD2 ASP B 6972160 C ASP B 6972161 O ASP B 6972162 N VAL B 6982163 CA VAL B 6982164 CB VAL B 6982165 CG1 VAL B 698

27.00326.81125.75127.29828.42826.30526.55925.39725.19924.11522.97326.83327.03526.84027.10427.02727.07725.73924.99725.43628.50229.4162 8.68127.62429.96829.66228.22831.12230.92632.33133.53134.67635.44334.80536.68433.83333.26234.70635.06936.20536.747

-11.691-11.303-10.374-10.430-9.938-9.891-8.674-7.667-7.291-8.262-7.256-8.939-8.009-10.212-10.583-12.100-12.547-12.415-11.445-13.288-10.086-10.100-9.625-9.400-9.116-8.727-8.311-10.113-11.327-9.578-10.396-9.592-10.374-10.892-10.464-10.722-10.101-11.694-12.083-13.140-13.323

-15.417-16.888-17.040-14.609-14.623-13.912-13.141-13.264-14.732-12.685-12.567-11.667-10.888-11.288-9.908-9.745-8.310-7.615-7.898-6.776-9.541-10.368-8.296-7.293-7.812-6.366-6.433-7.891-7.848-8.005-8.051-8.668-9.710-10.655-9.585-6.587-5.693-6.344-4.981-4.974-3.560

22.3324.9729.9621.6821.7720.6920.6919.1319.9518.0216.9520.6720.1721.7524.7524.5128.8028.0225.1629.8926.2725.2929.4731.4930.8130.9632.9130.7029.3831.6432.7237.6341.7943.1644.6129.8428.0928.3227.0228.3728.43

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2166 CG2 VAL B 6982167 C VAL B 6982168 O VAL B 6982169 N ILE B 6992170 CA ILE B 6992171 CB ILE B 6992172 CG2 ILE B 6992173 CG1 ILE B 6992174 CD1 ILE B 6992175 C ILE B 6992176 O ILE B 6992177 N TYR B 7002178 CA TYR B 7002179 CB TYR B 7002180 CG TYR B 7002181 CD1 TYR B 700	35.68235.53236.32835.03035.39734.15634.54533.54532.27136.08935.54637.29638.06939.56639.96939.640	-14.470-10.881-10.076-10.767-9.658-8.823-7.726-8.188-7.432-10.142-10.957-9.636-9.988-10.003-11.095-11.018	-5.502-4.168-4.639-2.944-2.071-1.679-0.690-2.931-2.666-0.800-0.044-0.5790.6020.285-0.676-2.027	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	28.6725.3625.0624.9722.1420.6620.2321.5119.9621.7716.9220.6323.8626.6832.4134.57	BBBBBBBBBBBBBBBB

2182 CE1 TYR B 7002183 CD2 TYR B 7002184 CE2 TYR B 7002185 CZ TYR B 7002186 OH TYR B 7002187 C TYR B 7002188 O TYR B 7002189 N ALA B 7012190 CA ALA B 7012191 CB ALA B 7012192 C ALA B 7012193 O ALA B 7012194 N GLY B 7022195 CA GLY B 7022196 C GLY B 7022197 O GLY B 7022198 N HIS B 7032199 CA HIS B 7032200 CB HIS B 7032201 CG HIS B 7032202 CD2 HIS B 7032203 ND1 HIS B 7032204 CE1 HIS B 7032205 NE2 HIS B 7032206 C HIS B 7032207 O HIS B 7032208 N ASP B 7042209 CA ASP B 7042210 CB ASP B 7042211 CG ASP B 7042212 OD1 ASP B 7042213 OD2 ASP B 7042214 C ASP B 7042215 O ASP B 7042216 N ASN B 7052217 CA ASN B 7052218 CB ASN B 705

39.97940.65140.99340.65240.97437.79837.50137.89237.66437.17738.94738.90740.07841.36141.69342.34641.23841.44140.35540.51639.93441.39041.33840.46242.82443.43743.30144.61345.21545.14544.02046.21944.55244.44544.61944.59344.482

-12.036-12.224-13.251-13.149-14.165-8.979-7.816-9.427-8.541-9.345-7.795-6.764-8.316-7.706-7.977-7.170-9.130-9.529-10.529-11.070-10.715-12.092-12.345-11.523-10.107-10.747-9.876-10.353-9.389-7.941-7.417-7.326-11.745-11.872-12.785-14.148-15.162

-2.909-0.228-1.104-2.442-3.3151.7061.4392.9494.0805.2764.4395.1173.9714.2825.7406.4106.2297.6168.0219.40610.5759.70711.00311.5537.9097.0589.1309.56110.58810.1479.9889.96310.18711.4079.3629.8818.738

38.1633.9437.6938.3343.1323.6324.6423.1223.9021.9725.2723.6626.4030.2733.5732.3135.3139.6939.4740.6141.6442.5742.5242.7443.1042.5748.4653.3455.9059.1660.1861.8455.3255.5457.6860.6860.99

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2219 CG ASN B 7052220 OD1 ASN B 7052221 ND2 ASN B 7052222 C ASN B 7052223 O ASN B 7052224 N THR B 7062225 CA THR B 7062226 CB THR B 7062227 OG1 THR B 7062228 CG2 THR B 7062229 C THR B 7062230 O THR B 7062231 N LYS B 7072232 CA LYS B 7072233 CB LYS B 7072234 CG LYS B 7072235 CD LYS B 7072236 CE LYS B 7072237 NZ LYS B 7072238 C LYS B 707	43.09642.62342.43445.87845.96546.87048.16649.06850.19648.29348.06448.42847.55947.41947.44348.56348.40749.46849.31046.127	-15.201-14.215-16.345-14.391-15.311-13.544-13.629-12.445-12.373-11.132-13.652-14.636-12.561-12.424-10.944-10.151-8.666-7.847-6.392-13.043	8.1267.5618.24110.66511.47810.41011.06910.65511.53410.71012.59113.23313.15814.60414.98314.33314.61713.90114.18115.125	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	61.6961.9062.7062.2262.9763.7364.9964.9565.6765.6665.4865.6966.2766.7267.2768.6669.3969.8270.1966.65	BBBBBBBBBBBBBBBBBBBB

2239 O LYS B 7072240 N PRO B 7082241 CD PRO B 7082242 CA PRO B 7082243 CB PRO B 7082244 CG PRO B 7082245 C PR0 B 7082246 O PRO B 7082247 N ASP B 7092248 CA ASP B 7092249 CB ASP B 7092250 CG ASP B 7092251 OD1 ASP B 7092252 OD2 ASP B 7092253 C ASP B 7092254 O ASP B 7092255 N THR B 7102256 CA THR B 7102257 CB THR B 7102258 OG1 THR B 7102259 CG2 THR B 7102260 C THR B 7102261 O THR B 7102262 N SER B 7112263 CA SER B 7112264 CB SER B 7112265 OG SER B 7112266 C SER B 7112267 O SER B 7112268 N SER B 7122269 CA SER B 7122270 CB SER B 7122271 OG SER B 712

45.15346.10647.21844.90845.29146.76343.72743.91742.51441.34140.41039.73640.44838.48740.56540.22340.30039.53840.15240.26441.52738.12537.88037.19635.81634.94333.57235.70934.90036.53136.50237.14338.524

-13.186-13.422-13.402-14.019-14.151-14.410-13.075-11.868-13.615-12.781-13.430-14.691-15.647-14.726-12.493-13.405-11.212-10.786-9.532-8.488-9.843-10.460-10.302-10.361-10.060-10.057-9.910-8.711-8.544-7.753-6.429-5.402-5.659

14.38516.41417.38117.01118.48218.41316.79916.65416.78116.56315.52716.04716.42116.07917.84118.59518.08119.24719.90118.92520.46618.78117.58619.72119.37620.63420.30318.66817.75719.08118.47519.41719.593

66.8266.4766.4365.9066.3466.1664.6864.7063.4562.0964.4065.9067.5166.8059.9460.2056.6052.6953.1352.5752.5850.3548.4148.2446.4447.2349.8543.9543.7241.0638.5639.6342.74

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2272 C SER B 7122273 O SER B 7122274 N SER B 7132275 CA SER B 7132276 CB SER B 7132277 OG SER B 7132278 C SER B 7132279 O SER B 7132280 N LEU B 7142281 CA LEU B 7142282 CB LEU B 7142283 CG LEU B 7142284 CD1 LEU B 7142285 CD2 LEU B 7142286 C LEU B 7142287 O LEU B 7142288 N LEU B 7152289 CA LEU B 7152290 CB LEU B 7152291 CG LEU B 7152292 CD1 LEU B 7152293 CD2 LEU B 7152294 C LEU B 7152295 O LEU B 715	37.20736.77938.28539.02540.35740.16138.18638.26537.3803 6.51735.97235.15535.84234.99735.37335.04534.77033.67933.04032.28331.80231.11034.20333.537	-6.400-5.695-7.167-7.200-7.934-9.335-7.912-7.607-8.864-9.626-10.848-11.892-12.254-13.129-8.746-8.749-7.982-7.101-6.480-7.511-6.887-8.056-6.021-5.655	17.11716.20116.98315.72815.90415.96414.67313.48715.12514.24014.98614.22612.91715.10613.74512.55714.65214.26615.50916.35817.65815.55113.31812.346	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	35.9233.9932.5430.3431.1331.9228.1124.9826.3826.5229.5531.8634.0332.8325.4922.7523.3422.4123.2025.4725.6024.9521.6020.68	BBBBBBBBBBBBBBBBBBBBBBBB

2296 N THR B 7162297 CA THR B 7162298 CB THR B 7162299 OG1 THR B 7162300 CG2 THR B 7162301 C THR B 7162302 O THR B 7162303 N SER B 7172304 CA SER B 7172305 CB SER B 7172306 OG SER B 7172307 C SER B 7172308 O SER B 7172309 N LEU B 7182310 CA LEU B 7182311 CB LEU B 7182312 CG LEU B 7182313 CD1 LEU B 7182314 CD2 LEU B 7182315 C LEU B 7182316 O LEU B 7182317 N ASN B 7192318 CA ASN B 7192319 CB ASN B 7192320 CG ASN B 7192321 OD1 ASN B 7192322 ND2 ASN B 7192323 C ASN B 7192324 O ASN B 719

35.40636.02137.38537.15538.15636.21035.94436.65736.85737.58838.96035.53335.46634.48433.16432.19332.30231.51031.78132.62531.88932.98532.52832.70431.68230.61131.99733.29432.745

-5.527-4.513-4.066-3.304-3.220-5.059-4.365-6.306-6.901-8.241-8.031-7.090-6.914-7.449-7.638-8.240-9.746-10.098-10.517-6.294-6.220-5.229-3.902-2.907-3.107-3.667-2.632-3.432-2.727

13.59512.75013.33714.53112.34511.33010.35011.2179.89810.01010.2999.1687.9529.9059.30610.32110.58511.8339.3698.8267.8379.5349.14410.29211.39011.15612.5937.9157.067

19.5018.9818.8320.7318.4120.0318.1520.5421.7023.3828.5620.6120.7118.6218.5118.5019.8920.4818.2818.1316.5318.2317.9919.2220.1920.6619.6919.0016.93

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATO4ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2325 N GLN B 7202326 CA GLN B 7202327 CB GLN B 7202328 CG GLN B 7202329 CD GLN B 7202330 0E1 GLN B 7202331 NE2 GLN B 7202332 C GLN B 7202333 O GLN B 7202334 N LEU B 7212335 CA LEU B 7212336 CB LEU B 7212337 CG LEU B 7212338 CD1 LEU B 7212339 CD2 LEU B 7212340 C LEU B 7212341 O LEU B 7212342 N GLY B 7222343 CA GLY B 7222344 C GLY B 7222345 O GLY B 7222346 N GLU B 7232347 CA GLU B 7232348 CB GLU B 7232349 CG GLU B 7232350 CD GLU B 7232351 OE1 GLU B 7232352 OE2 GLU B 723	34.56235.39136.85137.73637.78437.89437.71134.84634.71434.52633.97333.76333.18234.09433.03332.64332.30131.90130.62230.78029.94831.84732.09533.32233.59032.71031.66733.057	-3.834-3.463-3.859-3.733-2.318-2.117-1.332-4.200-3.636-5.474-6.293-7.726-8.735-8.844-10.090-5.660-5.592-5.188-4.547-3.281-2.985-2.526-1.296-0.5630.7821.8981.5823.092	7.8206.6796.9255.6955.1493.9416.0385.4634.3725.6654.5995.1024.1132.8934.8104.2043.0275.2024.9424.1093.2394.3663.6124.1623.4904.0324.6373.847	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	17.5818.9419.5022.8423.3721.7422.0719.7615.9518.8718.0318.0919.6516.2718.0817.3517.6316.1117.1219.6017.6817.3817.5916.9516.7018.4018.4615.57	BBBBBBBBBBBBBBBBBBBBBBBBBBBB

2353 C GLU B 7232354 O GLU B 7232355 N ARG B 7242356 CA ARG B 7242357 CB ARG B 7242358 CG ARG B 7242359 CD ARG B 7242360 NE ARG B 7242361 CZ ARG B 7242362 NH1 ARG B 7242363 NH2 ARG B 7242364 C ARG B 7242365 O ARG B 7242366 N GLN B 7252367 CA GLN B 7252368 CB GLN B 7252369 CG GLN B 7252370 CD GLN B 7252371 OE1 GLN B 7252372 NE2 GLN B 7252373 C GLN B 7252374 O GLN B 7252375 N LEU B 7262376 CA LEU B 7262377 CB LEU B 726

32.34031.84433.12233.45134.59135.84536.99238.17339.35539.52540.37232.23032.02131.41430.22729.63730.53829.85330.44328.59929.19528.44029.17228.22728.323

-1.629-0.946-2.679-3.099-4.125-3.613-4.604-4.123-4.728-5.849-4.205-3.683-3.465-4.422-5.000-6.073-7.305-8.468-9.532-8.274-3.920-4.036-2.855-1.777-0.727

2.1431.2411.9100.5550.5861.2891.1931.9031.8921.2052.568-0.148-1.3390.590-0.0110.9081.0301.7141.9012.088-0.332-1.2980.4590.2031.314

17.9418.6918.3218.6318.7119.2920.3822.2223.9122.3626.0118.3116.6917.6018.8717.7823.5425.9329.7228.8818.0818.1418.0518.0420.54

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2378 CG LEU B 7262379 CD1 LEU B 7262380 CD2 LEU B 7262381 C LEU B 7262382 O LEU B 7262383 N LEU B 7272384 CA LEU B 7272385 CB LEU B 7272386 CG LEU B 7272387 CD1 LEU B 7272388 CD2 LEU B 7272389 C LEU B 7272390 O LEU B 7272391 N SER B 7282392 CA SER B 7282393 CB SER B 7282394 OG SER B 7282395 C SER B 7282396 O SER B 7282397 N VAL B 7292398 CA VAL B 7292399 CB VAL B 7292400 CG1 VAL B 7292401 CG2 VAL B 7292402 C VAL B 7292403 O VAL B 7292404 N VAL B 7302405 CA VAL B 7302406 CB VAL B 7302407 CG1 VAL B 7302408 CG2 VAL B 7302409 C VAL B 730	27.26325.85927.47228.55127.65829.83630.25931.77532.38731.82833.90529.86829.45729.98629.64330.12529.36928.13827.69827.35225.89525.20123.71225.38125.46724.63026.04025.69426.36425.96225.94026.102	0.376-0.2161.171-1.172-0.933-0.950-0.401-0.1790.2331.5780.309-1.334-0.872-2.644-3.598-5.013-5.558-3.610-3.747-3.476-3.446-3.329-3.029-4.630-2.261-2.402-1.0920.0921.3642.5871.561-0.086	1.3831.3252.681-1.167-1.986-1.426-2.706-2.715-4.060-4.498-3.932-3.860-4.929-3.646-4.696-4.343-3.280-4.943-6.079-3.880-4.020-2.642-2.816-1.869-4.888-5.781-4.624-5.401-4.822-5.646-3.363-6.865	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	20.9419.7921.0318.1417.8716.3918.1919.8122.0624.0024.3818.3918.6217.1419.5420.3727.7017.7818.3217.6618.1819.5919.7922.6918.0018.8116.7018.3117.5420.8220.5217.87	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

2410 0 VAL B 7302411 N LYS B 7312412 CA LYS B 7312413 CB LYS B 7312414 CG LYS B 7312415 CD LYS B 7312416 CE LYS B 7312417 NZ LYS B 7312418 C LYS B 7312419 O LYS B 7312420 N TRP B 7322421 CA TRP B 7322422 CB TRP B 7322423 CG TRP B 7322424 CD2 TRP B 7322425 CE2 TRP B 7322426 CE3 TRP B 7322427 CD1 TRP B 7322428 NE1 TRP B 7322429 CZ2 TRP B 7322430 CZ3 TRP B 732

25.33127.30327.73929.19030.21331.63232.65734.05326.82526.42126.50925.63025.43824.32123.10022.38822.53924.29923.14021.14021.299

0.230-0.598-0.803-1.289-0.192-0.7190.390-0.126-1.808-1.605-2.887-3.937-4.996-5.985-6.073-7.191-5.317-7.019-7.751-7.571-5.694

-7.770-7.108-8.485-8.527-8.223-8.378-8.185-8.247-9.183-10.331-8.473-8.975-7.883-8.112-7.371-7.863-6.331-9.011-8.863-7.350-5.818

21.0417.3418.7122.0023.1928.3030.4834.4719.7717.9517.5017.4116.9115.8815.4316.9114.9116.7716.2116.1514.22

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2431 CH2 TRP B 7322432 C TRP B 7322433 O TRP B 7322434 N SER B 7332435 CA SER B 7332436 CB SER B 7332437 OG SER B 7332438 C SER B 7332439 O SER B 7332440 N LYS B 7342441 CA LYS B 7342442 CB LYS B 7342443 CG LYS B 7342444 CD LYS B 7342445 CE LYS B 7342446 NZ LYS B 7342447 C LYS B 7342448 O LYS B 7342449 N SER B 7352450 CA SER B 7352451 CB SER B 7352452 OG SER B 7352453 C SER B 7352454 O SER B 7352455 N LEU B 7362456 CA LEU B 7362457 CB LEU B 7362458 CG LEU B 7362459 CD1 LEU B 7362460 CD2 LEU B 7362461 C LEU B 7362462 O LEU B 7362463 N PRO B 7372464 CD PRO B 7372455 CA PRO B 7372466 CB PRO B 737	20.61424.27923.78323.69922.39021.94522.71322.36521.31823.51923.61224.95225.04226.32026.15925.09523.44423.12523.65923.51724.74825.91822.26721.93221.58920.37519.99118.73618.88618.52519.23018.77618.73819.11717.64317.247	-6.813-3.350-3.617-2.541-1.939-1.1050.081-1.068-0.901-0.5240.3291.0732.1532.9544.3065.122-0.4470.133-1.758-2.616-3.519-2.756-3.488-4.189-3.446-4.239-4.193-4.939-6.439-4.679-3.680-2.562-4.458-5.847-4.005-5.275	-6.330-9.378-10.472-8.495-8.749-7.543-7.434-10.009-10.633-10.383-11.564-11.576-10.518-10.644-9.974-10.632-12.863-13.905-12.798-13.969-14.126-14.356-13.878-14.833-12.731-12.503-11.017-10.547-10.793-9.058-13.344-13.111-14.322-14.643-15.188-15.943	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	16.6816.0216.4516.2617.1315.2916.3518.9118.1718.9121.9126.1030.5235.0237.6339.5621.7319.8219.9619.7619.3523.1718.1917.5617.4616.5816.9619.3418.1318.7517.2716.7418.0817.6618.2118.86	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

2467 CG PRO B 7372468 C PRO B 7372469 O PRO B 7372470 N GLY B 7382471 CA GLY B 7382472 C GLY B 7382473 O GLY B 7382474 N PHE B 7392475 CA PHE B 7392476 CB PHE B 7392477 CG PHE B 7392478 CD1 PHE B 7392479 CD2 PHE B 7392480 CE1 PHE B 7392481 CE2 PHE B 7392482 CZ PHE B 7392483 C PHE B 739

18.55616.47015.89016.14515.03115.33814.67816.35016.66217.79117.91717.02118.91617.11619.02218.12017.031

-6.022-3.390-4.013-2.152-1.455-0.5740.444-0.932-0.163-0.829-0.307-0.7120.601-0.2171.1020.6891.296

-16.035-14.438-13.544-14.800-14.187-12.991-12.791-12.205-11.010-10.216-8.818-7.832-8.483-6.528-7.187-6.205-11.247

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

17.5318.8019.0318.4317.8516.8615.6215.9614.5014.2914.7717.5816.3819.6318.0215.9515.95

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2484 O PHE B 7392485 N ARG B 7402486 CA ARG B 7402487 CB ARG B 7402488 CG ARG B 7402489 CD ARG B 7402490 NE ARG B 7402491 CZ ARG B 7402492 NH1 ARG B 7402493 NH2 ARG B 7402494 C ARG B 7402495 O ARG B 7402496 N ASN B 7412497 CA ASN B 7412498 CB ASN B 7412499 CG ASN B 7412500 OD1 ASN B 7412501 ND2 ASN B 7412502 C ASN B 7412503 O ASN B 7412504 N LEU B 7422505 CA LEU B 7422506 CB LEU B 7422507 CG LEU B 7422508 CD1 LEU B 7422509 CD2 LEU B 7422510 C LEU B 7422511 O LEU B 7422512 N HIS B 7432513 CA HIS B 7432514 CB HIS B 7432515 CG HIS B 7432516 CD2 HIS B 7432517 ND1 HIS B 7432518 CE1 HIS B 7432519 NE2 HIS B 7432520 C HIS B 7432521 O HIS B 7432522 N ILE B 7442523 CA ILE B 744	16.55417.89318.33619.41418.93319.95119.43220.02121.16419.46017.18517.32416.04814.88314.08814.90414.74315.79814.00113.09014.28213.52913.66013.27513.65111.78214.12515.28713.32313.77912.67012.93012.37213.84213.83212.94815.04615.12116.04117.289	2.1801.5422.8982.8682.2762.4892.0012.1902.8621.7043.7835.0013.1673.9043.0152.6331.5513.5304.4485.2414.0344.5323.5832.1111.3331.9935.8866.1716.7208.0308.66710.08711.24410.43911.75112.2637.7776.7828.6528.483	-10.532-12.233-12.546-13.631-14.956-16.074-17.347-18.524-18.601-19.625-13.013-13.090-13.315-13.786-14.742-15.964-16.533-16.371-12.666-12.906-11.436-10.293-9.090-9.273-8.019-9.554-9.919-10.219-9.273-8.826-7.981-7.590-8.018-6.617-6.461-7.299-7.990-7.264-8.109-7.365	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	15.4314.9218.2720.1220.0720.4921.3222.1620.3720.6318.6418.8818.8819.1422.6823.4625.9122.5618.8418.3616.7817.1817.9319.2320.5521.1117.1116.4017.1120.3422.0426.5028.3027.5828.9927.8220.4418.7920.5719.99	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

2524 CB ILE B 7442525 CG2 ILE B 7442526 CG1 ILE B 7442527 CD1 ILE B 7442528 C ILE B 7442529 O ILE B 7442530 N ASP B 7452531 CA ASP B 7452532 CB ASP B 7452533 CG ASP B 7452534 OD1 ASP B 7452535 OD2 ASP B 7452536 C ASP B 745

18.27919.51318.70119.69017.08617.80216.11415.85714.76815.23316.45814.36415.400

9.6389.5389.56910.6468.3527.5959.0738.9749.95211.38711.62212.2807.566

-7.666-6.760-9.138-9.566-5.857-5.196-5.304-3.868-3.416-3.413-3.380-3.426-3.517

1.001.001.001.001.001.001.001.001.001.001.001.001.00

21.1919.1820.3725.6520.5020.1019.5821.1924.3327.9930.6830.9719.87

BBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2537 O ASP B 7452538 N ASP B 7462539 CA ASP B 7462540 CB ASP B 7462541 CG ASP B 7462542 OD1 ASP B 7462543 OD2 ASP B 7462544 C ASP B 7462545 O ASP B 7462546 N GLN B 7472547 CA GLN B 7472548 CB GLN B 7472549 CG GLN B 7472550 CD GLN B 7472551 OE1 GLN B 7472552 NE2 GLN B 7472553 C GLN B 7472554 O GLN B 7472555 N ILE B 7482556 CA ILE B 7482557 CB ILE B 7482558 CG2 ILE B 7482559 CG1 ILE B 7482560 CD1 ILE B 7482561 C ILE B 7482562 O ILE B 7482563 N THR B 7492564 CA THR B 7492565 CB THR B 7492566 OG1 THR B 7492567 CG2 THR B 7492568 C THR B 7492569 O THR B 7492570 N LEU B 7502571 CA LEU B 7502572 CB LEU B 7502573 CG LEU B 7502574 CD1 LEU B 7502575 CD2 LEU B 7502576 C LEU B 7502577 O LEU B 7502578 N ILE B 7512579 CA ILE B 7512580 CB ILE B 751	15.75214.59114.09713.05511.81711.58011.06515.26115.31916.17617.32018.22717.57018.47818.02119.77518.11618.42618.44119.19919.44720.13120.31420.56218.45919.04617.16616.33614.89114.89413.97416.32016.49916.11716.07315.66714.21413.92213.27217.40717.43718.50819.82420.952	7.0446.9715.6185.2016.0786.8166.0044.6313.6894.8363.9364.3574.2824.7875.4114.5183.9292.8705.1195.2476.7266.8317.3768.8744.5883.8264.8844.3234.8586.2684.1732.7932.1512.2040.7450.3270.7020.449-0.1150.108-0.9240.7190.1790.904	-2.462-4.389-4.152-5.197-5.191-4.207-6.188-4.213-3.423-5.157-5.282-6.439-7.815-8.916-9.874-8.789-3.984-3.445-3.486-2.250-1.901-0.544-2.981-2.767-1.094-0.320-0.9840.072-0.0370.2180.9690.0551.096-1.122-1.232-2.654-2.987-4.476-2.101-0.853-0.177-1.277-0.942-1.719	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	20.1519.0418.7818.1121.3719.5422.6817.1918.4116.7316.3216.0614.6416.6718.5412.0315.9015.2215.6714.7617.2118.0916.9719.7715.6315.8614.7014.9416.7218.7017.7114.9115.1213.9314.4914.1916.4716.0914.2714.8315.5614.1616.0715.86	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOMATOMATOMATOM

2581 CG2 ILE B 7512582 CG1 ILE B 7512583 CD1 ILE B 7512584 C ILE B 7512585 O ILE B 7512586 N GLN B 7522587 CA GLN B 7522588 CB GLN B 7522589 CG GLN B 752

22.32620.87421.80320.07720.54319.76319.97619.78820.754

0.5340.5251.3110.298-0.6501.4541.6463.1204.049

-1.138-3.202-4.0930.5 611.1961.1362.5672.9502.212

1.001.001.001.001.001.001.001.001.00

15.9515.2820.0516.7516.1917.8618.4917.9319.72

BBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2590 CD GLN B 7522591 OE1 GLN B 7522592 NE2 GLN B 7522593 C GLN B 7522594 O GLN B 7522595 N TYR B 7532596 CA TYR B 7532597 CB TYR B 7532598 CG TYR B 7532599 CD1 TYR B 7532600 CE1 TYR B 7532601 CD2 TYR B 7532602 CE2 TYR B 7532603 CZ TYR B 7532604 OH TYR B 7532605 C TYR B 7532606 O TYR B 7532607 N SER B 7542608 CA SER B 7542609 CB SER B 7542610 OG SER B 7542611 C SER B 7542612 O SER B 7542613 N TRP B 7552614 CA TRP B 7552615 CB TRP B 7552616 CG TRP B 7552617 CD2 TRP B 7552618 CE2 TRP B 7552619 CE3 TRP B 7552620 CD1 TRP B 7552621 NE1 TRP B 7552622 CZ2 TRP B 7552623 CZ3 TRP B 7552624 CH2 TRP B 7552625 C TRP B 7552626 O TRP B 7552627 N MET B 7562628 CA MET B 7562629 CB MET B 7562630 CG MET B 7562631 SD MET B 7562632 CE MET B 7562633 C MET B 7562634 O MET B 7562635 N SER B 7572636 CA SER B 7572637 CB SER B 757	20.82319.82522.00619.06719.45717.86516.91915.51914.63415.11614.27513.30412.47212.95612.10817.31817.14217.84518.19817.76918.56619.65920.00420.51321.94122.56923.81623.99725.33323.15925.01325.93425.85023.67325.00722.26322.91921.79422.05421.48821.83423.60923.79021.47722.13520.25119.61918.174	5.4495.9866.0560.7480.3150.461-0.407-0.3160.8371.8912.9730.8841.9432.9804.021-1.888-2.612-2.327-3.736-4.150-3.484-4.129-5.303-3.157-3.410-2.169-2.413-2.283-2.639-1.900-2.826-2.966-2.625-1.886-2.247-4.683-5.599-4.745-5.902-5.652-6.735-6.843-5.506-7.205-8.243-7.155-8.349-8.055	2.8003.2822.7423.4074.4882.9093.6162.9943.4244.2044.5523.0073.3424.1064.4013.5744.5552.4312.2150.807-0.1562.3922.2532.6782.8533.4974.2465.6565.9426.7093.7394.7547.2397.9988.2513.6623.1604.9035.7657.1698.2078.5979.8065.2055.2364.6944.1503.728	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	21.0522.5720.9019.3419.2717.9516.9819.2918.8619.5820.4920.9620.3719.8821.7918.6717.2717.6117.7516.1317.9417.8617.6417.3819.8124.0730.0431.4433.8030.7333.5835.5034.6331.0732.7718.9118.5016.9816.7515.0818.1321.7822.8616.3916.1915.2917.0820.88	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOM

2638 OG SER B 7572639 C SER B 7572640 O SER B 7572641 N LEU B 7582642 CA LEU B 758

18.14120.40120.58920.86121.620

-7.124-8.895-10.101-8.013-8.452

2.6622.9602.8462.0780.911

1.001.001.001.001.00

28.7717.1017.4717.4717.62

BBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2643 CB LEU B 7582644 CG LEU B 7582645 CD1 LEU B 7582646 CD2 LEU B 7582647 C LEU B 7582648 O LEU B 7582649 N MET B 7592650 CA MET B 7592651 CB MET B 7592652 CG MET B 7592653 SD MET B 7592654 CE MET B 7592655 C MET B 7592656 O MET B 7592657 N VAL B 7602658 CA VAL B 7602659 CB VAL B 7602660 CG1 VAL B 7602661 CG2 VAL B 7602662 C VAL B 7602663 O VAL B 7602664 N PHE B 7612665 CA PHE B 7612666 CB PHE B 7612667 CG PHE B 7612668 CD1 PHE B 7612669 CD2 PHE B 7612670 CE1 PHE B 7612671 CE2 PHE B 7612672 CZ PHE B 7612673 C PHE B 7612674 O PHE B 7612675 N GLY B 7622676 CA GLY B 7622677 C GLY B 7622678 O GLY B 7622679 N LEU B 7632680 CA LEU B 7632681 CB LEU B 7632682 CG LEU B 7632683 CD1 LEU B 7632684 CD2 LEU B 7632685 C LEU B 7632686 O LEU B 7632687 N GLY B 7642688 CA GLY B 7642689 C GLY B 7642690 O GLY B 7642691 N TRP B 7652692 CA TRP B 7652693 CB TRP B 7652694 CG TRP B 765	21.92220.71321.17219.96422.92223.34223.55624.80825.45826.04627.03627.62924.65925.46523.63923.42922.42521.01222.52422.94523.26022.19521.70020.68619.77018.90419.74518.02818.86718.00922.90723.03823.78824.97925.85826.46225.93426.70926.59926.94828.42026.63126.16326.92124.84124.23024.62124.93224.61524.97424.77625.067	-7.270-6.633-5.516-7.696-9.103-10.114-8.529-9.077-8.126-6.892-5.967-4.686-10.452-11.344-10.626-11.912-11.788-11.598-13.005-12.966-14.146-12.533-13.451-12.732-13.657-14.516-13.643-15.343-14.470-15.319-13.922-15.110-12.986-13.330-14.267-15.198-14.005-14.838-14.290-15.255-15.626-14.599-16.270-17.244-16.392-17.708-18.453-19.647-17.747-18.360-17.364-17.960	-0.018-0.715-1.651-1.5001.3560.7952.3732.8633.8633.2114.3723.2753.4943.2294.3294.9806.1635.6527.0593.9724.0982.9631.9381.0400.2810.957-1.1100.261-1.815-1.1251.1160.8120.7670.0030.8220.2932.1233.0334.4605.5965.5116.9482.9852.9392.9922.9431.6771.7180.550-0.729-1.877-3.226	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	17.5221.1521.2721.6616.7816.3014.7617.4819.2425.6230.3231.9616.7917.1316.1216.7018.0918.3018.5517.4616.2315.4415.9413.5815.4515.9814.8116.6015.6314.9015.7415.9414.4215.8215.8515.5313.9414.3714.3413.1913.6314.3613.4913.1713.4715.2216.8314.6015.6216.2917.8319.06	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOM

2695 CD2 TRP B765

24.298

-18.961

-3.901

1.00

21.11

B

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2696 CE2 TRP B 7652697 CE3 TRP B 7652698 CD1 TRP B 7652699 NE1 TRP B 7652700 CZ2 TRP B 7652701 CZ3 TRP B 7652702 CH2 TRP B 7652703 C TRP B 7652704 O TRP B 7652705 N ARG B 7662706 CA ARG B 7662707 CB ARG B 7662708 CG ARG B 7662709 CD ARG B 7662710 NE ARG B 7662711 CZ ARG B 7662712 NH1 ARG B 7662713 NH2 ARG B 7662714 C ARG B 7662715 O ARG B 7662716 N SER B 7672717 CA SER B 7672718 CB SER B 7672719 OG SER B 7672720 C SER B 7672721 O SER B 7672722 N TYR B 7682723 CA TYR B 7682724 CB TYR B 7682725 CG TYR B 7682726 CD1 TYR B 7682727 CE1 TYR B 7682728 CD2 TYR B 7682729 CE2 TYR B 7682730 CZ TYR B 7682731 OH TYR B 7682732 C TYR B 7682733 O TYR B 7682734 N LYS B 7692735 CA LYS B 7692736 CB LYS B 7692737 CG LYS B 7692738 CD LYS B 7692739 CE LYS B 7692740 NZ LYS B 7692741 C LYS B 7692742 O LYS B 7692743 N HIS B 7702744 CA HIS B 7702745 CB HIS B 7702746 CG HIS B 7702747 CD2 HIS B 7702748 ND1 HIS B 770	24.98123.09926.14926.10724.50422.62523.33126.41326.67627.35028.75529.64529.68130.77030.52029.64928.93929.49929.03129.81928.39628.60527.87628.30728.07128.68026.91826.25524.91424.22423.96223.22623.74223.00922.74921.97027.14827.42727.62728.47428.59927.30226.91727.84027.39929.88530.33730.57731.96132.75032.82532.09033.712	-19.278-19.625-17.711-18.500-20.231-20.574-20.866-18.863-20.009-18.010-18.414-17.219-16.130-15.102-14.418-13.424-12.992-12.847-19.569-20.463-19.556-20.623-20.284-19.035-21.941-23.007-21.842-22.969-22.476-23.359-24.707-25.481-22.811-23.569-24.896-25.608-23.536-24.737-22.665-23.086-21.944-21.576-22.586-22.500-23.425-23.579-24.590-22.874-23.219-21.937-20.982-19.883-21.142	-5.097-3.610-4.017-5.146-6.003-4.515-5.695-0.727-1.079-0.329-0.2930.059-1.027-0.7150.5530.706-0.3271.8890.6780.3711.8462.8264.1284.6382.2532.3971.6040.9660.405-0.615-0.358-1.263-1.805-2.705-2.432-3.309-0.140-0.174-1.021-2.132-3.151-3.852-4.943-6.161-7.249-1.782-2.318-0.889-0.546-0.241-1.391-1.685-2.434	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	22.2220.7021.9121.4820.8621.2820.6314.8814.9615.8615.2015.1314.7217.0515.7517.3114.9915.6614.8515.1214.7215.9316.7017.2216.5217.2816.2115.3516.9617.3416.2516.7617.3717.1416.6417.7017.0216.7914.6716.8616.9818.5019.3817.8615.1118.7 318.4817.7818.9420.0221.6321.9522.29	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2749 CE1 HIS B 7702750 NE2 HIS B 7702751 C HIS B 7702752 O HIS B 7702753 N VAL B 7712754 CA VAL B 7712755 CB VAL B 7712756 CG1 VAL B 7712757 CG2 VAL B 7712758 C VAL B 7712759 O VAL B 7712760 N SER B 7722761 CA SER B 7722762 CB SER B 7722763 OG SER B 7722764 C SER B 7722765 O SER B 7722766 N GLY B 7732767 CA GLY B 7732768 C GLY B 7732769 O GLY B 7732770 N GLN B 7742771 CA GLN B 7742772 CB GLN B 7742773 CG GLN B 7742774 CD GLN B 7742775 OE1 GLN B 7742776 NE2 GLN B 7742777 C GLN B 7742778 O GLN B 7742779 N MET B 7752780 CA MET B 7752781 CB MET B 7752782 CG MET B 7752783 SD MET B 7752784 CE MET B 7752785 C MET B 7752786 O MET B 7752787 N LEU B 7762788 CA LEU B 7762789 CB LEU B 7762790 CG LEU B 7762791 CD1 LEU B 7762792 CD2 LEU B 7762793 C LEU B 7762794 O LEU B 7762795 N TYR B 7772796 CA TYR B 7772797 CB TYR B 7772798 CG TYR B 7772799 CD1 TYR B 7772800 CE1 TYR B 7772801 CD2 TYR B 777	33.51732.53932.21433.20331.34131.53231.99333.35530.98830.27430.04729.46528.22528.53929.22027.37026.64527.44826.66527.06826.38528.18128.63729.29328.37527.01026.87925.98029.56629.99529.87930.70532.18232.92234.70235.07030.15929.46030.45229.97629.55828.30227.88627.16731.08932.08630.90731.88531.79232.97033.11834.17533.910	-20.183-19.407-24.202-24.935-24.212-25.080-24.242-23.626-23.132-25.864-26.194-26.162-26.903-28.381-28.907-26.361-27.116-25.049-24.407-24.727-24.322-25.436-25.820-27.200-28.248-28.250-28.545-27.907-24.817-25.033-23.730-22.653-22.814-23.895-23.859-25.630-21.370-21.414-20.233-18.963-18.022-18.480-17.440-18.709-18.355-17.856-18.421-17.923-18.764-18.650-17.544-17.469-19.676	-3.324-2.8940.5920.5641.5922.7463.9683.6914.2463.1104.2802.0992.2942.5251.3973.4334.0923.6514.7006.1347.0806.3077.6407.5796.9877.6478.8416.8758.3289.4607.6348.1767.7908.5588.2498.2007.5696.5598.1897.6578.7979.55610.5868.5656.8177.3425.5024.5443.2642.3161.4760.5592.222	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	23.7723.7119.9719.9919.7920.0921.6721.9722.9819.7620.0917.1718.2918.9220.3617.6717.8316.9818.0219.1919.1918.1618.5718.5022.0226.6127.5928.1619.1818.7017.5018.4119.6523.2527.8529.7716.5715.6716.8315.8615.8115.0316.9417.0716.3916.4515.5914.7016.3118.2319.1619.4719.79	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	CC	B	SegID
	#名称残基链Res#	X	Y	Z	CC	B	SegID	ATOMATOM	2802 CE2 TYR B 7772803 CZ TYR B 777	34.96935.091	-19.610-18.509	1.3070.480	1.001.00	18.5018.83	BB

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMAT0MATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

2804 OH TYR B 7772805 C TYR B 7772806 O TYR B 7772807 N PHE B 7782808 CA PHE B 7782809 CB PHE B 7782810 CG PHE B 7782811 CD1 PHE B 7782812 CD2 PHE B 7782813 CE1 PHE B 7782814 CE2 PHE B 7782815 CZ PHE B 7782816 C PHE B 7782817 O PHE B 7782818 N ALA B 7792819 CA ALA B 7792820 CB ALA B 7792821 C ALA B 7792822 O ALA B 7792823 N PRO B 7802824 CD PRO B 7802825 CA PRO B 7802826 CB PRO B 7802827 CG PRO B 7802828 C PRO B 7802829 O PRO B 7802830 N ASP B 7812831 CA ASP B 7812832 CB ASP B 7812833 CG ASP B 7812834 OD1 ASP B 7812835 OD2 ASP B 7812836 C ASP B 7812837 O ASP B 7812838 N LEU B 7822839 CA LEU B 7822840 CB LEU B 7822841 CG LEU B 7822842 CD1 LEU B 7822843 CD2 LEU B 7822844 C LEU B 7822845 O LEU B 7822846 N ILE B 7832847 CA ILE B 7832848 CB ILE B 7832849 CG2 ILE B 7832850 CG1 ILE B 7832851 CD1 ILE B 7832852 C ILE B 7832853 O ILE B 7832854 N LEU B 784

36.10931.66231.09532.09831.95032.37031.42731.65430.28230.75229.37429.61232.79832.34334.02834.94035.58936.01036.13336.79036.64537.83438.46837.30638.83839.42439.01439.95440.81439.99138.77240.57139.26739.88837.97937.21036.61935.97036.94935.56736.09534.95436.45235.52536.06235.09336.28237.09235.40736.40234.200

-18.463-16.441-16.089-15.578-14.141-13.377-13.571-14.568-12.784-14.779-12.986-13.987-13.719-12.974-14.216-13.918-12.556-15.004-15.832-15.028-14.287-16.050-15.747-15.222-15.949-16.950-14.740-14.512-13.282-12.017-12.117-10.920-14.340-13.917-14.664-14.557-13.151-12.802-13.088-11.325-15.603-15.320-16.815-17.941-19.142-20.311-18.723-19.720-18.340-18.697-18.289

-0.4464.2363.2005.1494.9536.2177.3828.3287.5049.3828.5539.4933.7582.8873.7142.6202.8332.5503.4561.4620.1961.353-0.004-0.7952.5022.9163.0294.1263.8203.6613.3933.7955.4766.4515.5266.7566.8938.2329.3708.2376.7616.3897.1797.2576.4466.5514.9884.1558.7259.3589.269

19.3216.0213.2415.2216.7414.0216.4217.1316.4917.4317.3116.0216.5918.0117.7819.1918.3020.6919.0622.1222.8322.2623.8925.9222.4522.1421.5721.9223.4924.5422.7124.4921.7422.7720.3619.5920.6322.2925.2421.9019.0815.8418.1717.9817.8020.5018.6520.0719.0819.5519.91

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOM	2855 CA LEU B 7842856 CB LEU B 7842857 CG LEU B 7842858 CD1 LEU B 7842859 CD2 LEU B 7842860 C LEU B 784	34.02133.27633.85832.93735.25733.291	-18.618-17.490-16.076-15.138-16.062-19.917	10.67611.40111.35812.13511.94110.953	1.001.001.001.001.001.00	22.6621.5924.8023.2924.2124.35	BBBBBB

2861 O LEU B 7842862 N ASN B 7852863 CA ASN B 7852864 CB ASN B 7852865 CG ASN B 7852866 0D1 ASN B 7852867 ND2 ASN B 7852868 C ASN B 7852869 O ASN B 7852870 N GLU B 7862871 CA GLU B 7862872 CB GLU B 7862873 CG GLU B 7862874 CD GLU B 7862875 OE1 GLU B 7862876 OE2 GLU B 7862877 C GLU B 7862878 O GLU B 7862879 N GLN B 7872880 CA GLN B 7872881 CB GLN B 7872882 CG GLN B 7872883 CD GLN B 7872884 OE1 GLN B 7872885 NE2 GLN B 7872886 C GLN B 7872887 O GLN B 7872888 N ARG B 7882889 CA ARG B 7882890 CB ARG B 7882891 CG ARG B 7882892 CD ARG B 7882893 NE ARG B 7882894 CZ ARG B 7882895 NH1 ARG B 7882896 NH2 ARG B 7882897 C ARG B 7882898 O ARG B 7882899 N MET B 7892900 CA MET B 7892901 CB MET B 7892902 CG MET B 7892903 SD MET B 7892904 CE MET B 7892905 C MET B 7892906 O MET B 7892907 N LYS B 790

32.30533.79933.18634.15835.50935.60636.56432.83533.15532.19031.77131.16930.21729.47628.84129.52932.86232.62434.05835.15136.35337.30238.55539.52438.54235.60936.19835.35535.76736.16937.32237.77238.36538.81538.74239.34934.67034.77333.62132.49031.20031.26629.90530.37832.43031.52833.404

-20.251-20.645-21.885-23.058-22.761-22.104-23.253-21.648-20.597-22.625-22.516-23.849-23.750-25.050-25.555-25.563-22.088-21.246-22.651-22.332-23.235-22.693-23.530-23.116-24.72220.876-20.377-20.200-18.810-18.528-19.393-18.988-17.652-17.036-17.630-15.824-17.847-16.637-18.398-17.613-18.116-18.136-19.023-18.882-17.787-18.433-17.197

10.30011.93912.37612.24012.84113.87512.20413.84314.40914.45815.84516.28617.45517.69616.74318.83616.83017.69616.69217.60417.32716.27516.13715.49716.73317.55818.51816.44116.29414.84214.34312.93812.92311.83110.64311.92916.73316.53217.33417.82417.17815.66014.89113.16119.33919.87020.023

22.7026.1428.5230.5431.6933.8034.7129.9328.0831.0833.2037.4042.1146.1546.8048.7932.2631.1432.3834.1837.3141.8045.2847.5848.1734.1333.2332.2231.7831.0532.2332.7933.6235.2632.7533.6131.3632.4830.6831.2429.0229.1527.1927.2731.4031.7033.04

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMAT0MAT0MATOMATOMATOMATOMATOMATOM	2908 CA LYS B 7902909 CB LYS B 7902910 CG LYS B 7902911 CD LYS B 7902912 CE LYS B 7902913 NZ LYS B 7902914 C LYS B 7902915 O LYS B 7902916 N GLU B 7912917 CA GLU B 791	33.52034.88736.03037.36838.46939.78532.40731.73232.22231.186	-17.297-16.759-17.429-16.763-17.425-16.747-16.605-17.241-15.308-14.545	21.47421.89421.14121.40720.58820.75422.26223.07022.03322.728	1.001.001.001.001.001.001.001.001.001.00	34.2133.7534.5935.7337.4239.0336.0835.5637.3139.12	BBBBBBBBBB

2918 CB GLU B 7912919 CG GLU B 7912920 CD GLU B 7912921 OE1 GLU B 7912922 OE2 GLU B 7912923 C GLU B 7912924 O GLU B 7912925 N SER B 7922926 CA SER B 7922927 CB SER B 7922928 OG SER B 7922929 C SER B 7922930 O SER B 7922931 N SER B 7932932 CA SER B 7932933 CB SER B 7932934 OG SER B 7932935 C SER B 7932936 O SER B 7932937 N PHE B 7942938 CA PHE B 7942939 CB PHE B 7942940 CG PHE B 7942941 CD1 PHE B 7942942 CD2 PHE B 7942943 CE1 PHE B 7942944 CE2 PHE B 7942945 CZ PHE B 7942946 C PHE B 7942947 O PHE B 7942948 N TYR B 7952949 CA TYR B 7952950 CB TYR B 7952951 CG TYR B 7952952 CD1 TYR B 7952953 CE1 TYR B 7952954 CD2 TYR B 7952955 CE2 TYR B 7952956 CZ TYR B 7952957 OH TYR B 7952958 C TYR B 7952959 O TYR B 7952960 N SER B 796

31.23131.62530.59429.43730.94229.80429.38329.09927.77027.19127.17226.80325.93626.95526.10226.41525.50426.33925.39727.61128.01029.51730.02429.57930.95030.04831.42630.97327.66427.28127.79427.49027.87227.57928.00127.73226.87826.60327.03226.75226.00825.64425.150

-13.080-12.115-12.053-11.657-12.401-15.128-15.221-15.513-16.102-16.390-15.215-15.220-15.720-13.908-12.948-11.535-10.594-13.033-13.100-13.029-13.111-12.856-12.869-11.926-13.825-11.932-13.841-12.890-14.487-14.615-15.516-16.876-17.872-19.317-19.860-21.185-20.142-21.473-21.984-23.288-17.008-17.624-16.423

22.28823.39024.50824.23725.65922.44521.29223.50423.37324.76025.54922.58721.86922.73622.04622.54222.00620.53919.74920.15818.75918.63617.22216.30016.81214.98615.50014.58518.19417.03019.02618.60619.70919.35718.14117.80720.23719.91318.69718.36518.26717.26819.095

41.7647.6650.4751.0852.1738.8239.1737.7537.5339.0141.8836.1935.1835.2534.1335.7440.7232.4030.3231.5731.7933.5836.8837.5638.1338.3939.2539.6730.5729.7729.4427.9231.3733.3134.8135.5735.4636.7836.9239.4826.4923.9525.20

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	2961 CA SER B 7962962 CB SER B 7962963 OG SER B 7962964 C SER B 7962965 O SER B 7962966 N LEU B 7972967 CA LEU B 7972968 CB LEU B 7972969 CG LEU B 7972970 CD1 LEU B 7972971 CD2 LEU B 7972972 C LEU B 7972973 O LEU B 7972974 N CYS B 798	23.71622.94123.16123.37422.49924.07423.85124.72024.42923.02425.44724.19623.42925.354	-16.492-15.864-16.592-15.770-16.195-14.673-13.893-12.638-11.600-11.043-10.491-14.744-14.809-15.397	18.84720.00621.20017.54816.79517.29616.08816.11215.02715.19715.12814.87013.90714.920	1.001.001.001.001.001.001.001.001.001.001.001.001.001.00	26.9328.1630.7325.6225.3024.0525.1824.2927.0127.5528.9922.7923.3422.06	BBBBBBBBBBBBBB

2975 CA CYS B 7982976 CB CYS B 7982977 SG CYS B 7982978 C CYS B 7982979 O CYS B 7982980 N LEU B 7992981 CA LEU B 7992982 CB LEU B 7992983 CG LEU B 7992984 CD1 LEU B 7992985 CD2 LEU B 7992986 C LEU B 7992987 O LEU B 7992988 N THR B 8002989 CA THR B 8002990 CB THR B 8002991 OG1 THR B 8002992 CG2 THR B 8002993 C THR B 8002994 O THR B 8002995 N MET B 8012996 CA MET B 8012997 CB MET B 8012998 CG MET B 8012999 SD MET B 8013000 CE MET B 8013001 C MET B 8013002 O MET B 8013003 N TRP B 8023004 CA TRP B 8023005 CB TRP B 8023006 CG TRP B 8023007 CD2 TRP B 8023008 CE2 TRP B 8023009 CE3 TRP B 8023010 CD1 TRP B 8023011 NE1 TRP B 8023012 CZ2 TRP B 8023013 CZ3 TRP B 802

25.79227.20528.48224.81724.53524.30623.34122.89923.89023.27924.22622.13521.56321.75620.62920.28919.81419.21820.93720.09822.14022.51823.85423.83325.35726.38522.63622.32623.07523.26623.78824.98526.21127.06926.67025.14026.39028.36527.962

-16.253-16.777-15.490-17.414-17.793-17.981-19.069-19.559-20.438-20.850-21.674-18.550-19.255-17.304-16.703-15.308-15.453-14.620-16.574-16.882-16.119-15.969-15.229-13.802-12.924-13.408-17.336-17.491-18.321-19.690-20.550-21.360-21.434-22.304-20.847-22.168-22.738-22.603-21.145

13.82614.10214.04813.61312.47314.70214.58815.97016.74018.07715.91113.81812.99014.08613.38713.96715.31213.13111.89311.04911.56410.16010.04210.57510.20311.5629.4898.31010.2649.79210.94210.59011.32310.61312.5119.4979.50611.05312.949

21.4022.4823.4121.3220.2819.8119.7423.5524.3826.8626.5820.2920.2620.0420.3221.1319.8321.1619.3720.1518.9820.0720.7420.4224.8025.7219.4717.7920.7921.6022.9124.5725.8025.6926.8025.7825.9727.7626.64

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3014 CH2 TRP B 8023015 C TRP B 8023016 O TRP B 8023017 N GLN B 8033018 CA GLN B 8033019 CB GLN B 8033020 CG GLN B 8033021 CD GLN B 8033022 OE1 GLN B 8033023 NE2 GLN B 8033024 C GLN B 8033025 O GLN B 8033026 N ILE B 8043027 CA ILE B 8043028 CB ILE B 8043029 CG2 ILE B 8043030 CG1 ILE B 8043031 CD1 ILE B 804	28.79222.00522.08520.84219.57518.41618.55817.42816.34417.66619.41218.78619.96419.84920.33620.22719.47819.859	-22.015-20.345-21.309-19.835-20.396-19.663-19.535-18.743-19.274-17.460-20.321-21.191-19.274-19.107-17.704-17.550-16.633-15.195	12.2199.2278.4639.6179.1619.82411.32311.93212.18112.1597.6517.0397.0485.6115.1843.6745.8755.524	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	27.4321.6420.6721.0820.4821.3923.5827.1929.0628.6821.7621.1620.3119.1818.0417.2919.8120.17	BBBBBBBBBBBBBBBBBB

3032 C ILE B 8043033 O ILE B 8043034 N PRO B 8053035 CD PRO B 8053036 CA PRO B 8053037 CB PRO B 8053038 CG PRO B 8053039 C PRO B 8053040 O PRO B 8053041 N GLN B 8063042 CA GLN B 8063043 CB GLN B 8063044 CG GLN B 8063045 CD GLN B 8063046 OE1 GLN B 8063047 NE2 GLN B 8063048 C GLN B 8063049 0 GLN B 8063050 N GLU B 8073051 CA GLU B 8073052 CB GLU B 8073053 CG GLU B 8073054 CD GLU B 8073055 OE1 GLU B 8073056 OE2 GLU B 8073057 C GLU B 8073058 O GLU B 8073059 N PHE B 8083060 CA PHE B 8083061 CB PHE B 8083062 CG PHE B 8083063 CD1 PHE B 8083064 CD2 PHE B 8083065 CE1 PHE B 8083066 CE2 PHE B 808

20.60220.01921.90122.75322.66724.03724.13621.99821.89721.54720.88620.51121.73221.45222.29520.27619.65619.44318.85517.66216.77015.93114.96214.07715.09218.04317.35419.12919.60220.83220.51019.19521.52918.90521.248

-20.206-20.884-20.400-19.671-21.446-21.390-19.979-22.807-23.624-23.041-24.291-24.280-24.418-24.120-24.379-23.569-24.528-25.639-23.487-23.611-22.375-22.353-23.520-23.606-24.353-23.805-24.519-23.159-23.292-22.408-20.951-20.495-20.030-19.133-18.672

4.8494.0055.1376.0944.4405.1175.6004.6493.7305.8776.2277.7128.61610.07910.93910.3705.3564.8725.1444.3064.4415.6985.7624.8876.6842.8432.1082.4181.0420.7850.5770.6040.3690.4310.196

20.0321.0520.9920.7421.5022.2022.0822.8822.4322.2422.0123.1227.2131.9837.3832.6523.3323.3021.2521.7825.3129.2632.5033.0932.5320.5819.4219.7018.7716.6318.2415.6017.3417.1418.78

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3067 CZ PHE B 8083068 C PHE B 8083069 O PHE B 8083070 N VAL B 8093071 CA VAL B 8093072 CB VAL B 8093073 CG1 VAL B 8093074 CG2 VAL B 8093075 C VAL B 8093076 O VAL B 8093077 N LYS B 8103078 CA LYS B 8103079 CB LYS B 8103080 CG LYS B 8103081 CD LYS B 8103082 CE LYS B 8103083 NZ LYS B 8103084 C LYS B 8103085 O LYS B 8103086 N LEU B 8113087 CA LEU B 8113088 CB LEU B 811	19.92919.96419.61020.67321.05421.95522.11323.33019.80019.68518.86417.63416.74817.22816.18416.66715.63916.80116.40716.51415.70015.015	-18.227-24.751-25.322-25.346-26.756-27.190-28.704-26.536-27.640-28.560-27.364-28.152-27.674-28.037-27.605-27.793-27.331-28.115-29.157-26.910-26.747-25.374	0.2280.802-0.2251.7561.6552.8462.8552.7421.6460.8302.5512.6303.7865.1826.2057.6328.6081.3550.8290.871-0.331-0.315	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	17.2117.3717.1118.7919.6921.1023.5219.3921.3621.9421.1323.8027.4231.6835.5339.0538.7123.3020.9422.9121.9721.71	BBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMAT0MATOMATOMATOMATOMATOMATOMATOM

3089 CG LEU B 8113090 CD1 LEU B 8113091 CD2 LEU B 8113092 C LEU B 8113093 O LEU B 8113094 N GLN B 8123095 CA GLN B 8123096 CB GLN B 8123097 CG GLN B 8123098 CD GLN B 8123099 OE1 GLN B 8123100 NE2 GLN B 8123101 C GLN B 8123102 O GLN B 8123103 N VAL B 8133104 CA VAL B 8133105 CB VAL B 8133106 CG1 VAL B 8133107 CG2 VAL B 8133108 C VAL B 8133109 0 VAL B 8133110 N SER B 8143111 CA SER B 8143112 CB SER B 8143113 OG SER B 8143114 C SER B 8143115 O SER B 8143116 N GLN B 8153117 CA GLN B 8153118 CB GLN B 8153119 CG GLN B 815

14.08113.70112.83716.50715.93817.82818.72018.56119.02119.07419.62218.50118.46618.25118.49518.28718.43818.28017.41219.28720.48618.79319.65218.86317.83320.18619.62421.26621.81523.03723.720

-25.064-23.588-25.939-26.900-26.954-26.980-27.097-28.472-29.621-30.985-31.944-31.076-25.963-26.189-24.736-23.537-22.268-21.007-22.297-23.466-23.680-23.157-23.061-23.440-22.498-21.638-20.695-21.477-20.142-20.177-18.810

0.8610.8510.779-1.619-2.714-1.483-2.633-3.308-2.404-3.097-2.550-4.290-3.627-4.815-3.114-3.923-3.045-3.890-1.921-5.086-4.903-6.281-7.459-8.715-8.946-7.616-7.060-8.375-8.589-9.513-9.642

22.0222.3125.0022.5421.8221.5721.2720.6922.0826.5826.4725.4820.8221.9219.4419.3318.9020.2618.9418.6418.8318.8018.3518.9517.4019.6219.0021.0322.0624.3829.34

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3120 CD GLN B 8153121 OE1 GLN B 8153122 NE2 GLN B 8153123 C GLN B 8153124 O GLN B 8153125 N GLU B 8163126 CA GLU B 8163127 CB GLU B 8163128 CG GLU B 8163129 CD GLU B 8163130 OE1 GLU B 8163131 OE2 GLU B 8163132 C GLU B 8163133 0 GLU B 8163134 N GLU B 8173135 CA GLU B 8173136 CB GLU B 8173137 CG GLU B 8173138 CD GLU B 8173139 OE1 GLU B 8173140 OE2 GLU B 8173141 C GLU B 8173142 O GLU B 8173143 N PHE B 8183144 CA PHE B 8183145 CB PHE B 818	24.75725.38424.93720.75820.63919.98818.95518.33319.32720.03820.07320.57517.87717.43517.46316.45715.98315.39715.06415.89213.97617.06316.42218.30519.01820.435	-18.746-17.709-19.850-19.250-18.073-19.813-19.038-19.862-20.221-21.547-22.025-22.109-18.529-17.383-19.367-18.956-20.159-21.297-22.531-22.936-23.106-17.906-16.912-18.142-17.239-17.769	-10.754-10.968-11.468-9.228-8.889-10.153-10.837-11.970-13.073-12.836-11.681-13.813-9.880-9.993-8.932-7.956-7.126-7.966-7.145-6.296-7.363-7.030-6.700-6.618-5.723-5.456	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	30.2335.3732.8721.0920.4419.5121.0621.9723.0326.5223.8528.2019.8219.1817.3918.1818.5922.2223.4822.8625.7217.1116.6516.9316.1316.83	BBBBBBBBBBBBBBBBBBBBBBBBBB

3146 CG PHE B 8183147 CD1 PHE B 8183148 CD2 PHE B 8183149 CE1 PHE B 8183150 CE2 PHE B 8183151 CZ PHE B 8183152 C PHE B 8183153 O PHE B 8183154 N LEU B 8193155 CA LEU B 8193156 CB LEU B 8193157 CG LEU B 8193158 CD1 LEU B 8193159 CD2 LEU B 8193160 C LEU B 8193161 O LEU B 8193162 N CYS B 8203163 CA CYS B 8203164 CB CYS B 8203165 SG CYS B 8203166 C CYS B 8203167 O CYS B 8203168 N MET B 8213169 CA MET B 8213170 CB MET B 8213171 CG MET B 8213172 SD MET B 821

21.34921.19922.34522.02723.18223.02219.12218.84019.53819.71620.31121.72222.08222.73718.42418.43617.31416.02114.98315.29415.55115.03215.73715.34215.60714.67515.242

-16.761-16.445-16.115-15.499-15.164-14.855-15.818-14.849-15.706-14.404-14.581-15.189-15.583-14.192-13.597-12.385-14.266-13.596-14.509-14.853-13.197-12.094-14.099-13.843-15.074-16.244-17.726

-4.791-3.442-5.526-2.830-4.927-3.576-6.278-5.569-7.538-8.177-9.582-9.612-11.026-9.056-8.245-8.027-8.541-8.616-9.271-11.023-7.223-7.023-6.263-4.880-4.011-4.269-3.411

16.8915.2617.0516.9217.1516.2716.3315.0014.5416.8316.0718.1818.5416.8216.6218.0416.1716.6616.5818.8516.3014.9616.4515.2916.6517.5319.94

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3173 CE MET B 8213174 C MET B 8213175 O MET B 8213176 N LYS B 8223177 CA LYS B 8223178 CB LYS B 8223179 CG LYS B 8223180 CD LYS B 8223181 CE LYS B 8223182 NZ LYS B 8223183 C LYS B 8223184 O LYS B 8223185 N VAL B 8233186 CA VAL B 8233187 CB VAL B 8233188 CG1 VAL B 8233189 CG2 VAL B 8233190 C VAL B 8233191 O VAL B 8233192 N LEU B 8243193 CA LEU B 8243194 CB LEU B 8243195 CG LEU B 8243196 CD1 LEU B 8243197 CD2 LEU B 8243198 C LEU B 8243199 O LEU B 8243200 N LEU B 8253201 CA LEU B 8253202 CB LEU B 8253203 CG LEU B 825	14.78316.11015.56417.38118.21219.67920.63522.04422.69622.88017.72817.81417.22016.69816.37915.75617.65015.41215.15514.60313.36112.52511.92811.24510.93313.66712.90714.78115.19016.46316.366	-17.351-12.661-11.868-12.549-11.473-11.705-10.691-11.256-11.541-10.302-10.117-9.128-10.066-8.814-8.919-7.603-9.228-8.467-7.306-9.478-9.240-10.523-10.911-12.262-9.842-8.730-7.931-9.184-8.721-9.419-10.560	-1.762-4.299-3.535-4.663-4.148-4.526-3.906-3.763-5.110-5.919-4.644-3.922-5.872-6.404-7.905-8.397-8.685-5.653-5.340-5.356-4.631-4.584-5.942-5.835-6.393-3.223-2.662-2.656-1.324-0.8610.141	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	15.6315.8214.9916.6716.9918.2619.9620.9923.1323.2417.9817.2317.2915.8517.0215.7815.6515.4914.0414.4715.6515.7918.3417.2416.6516.4617.2816.2417.6917.3823.00	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

3204 CD1 LEU B 8253205 CD2 LEU B 8253205 C LEU B 8253207 O LEU B 8253208 N LEU B 8263209 CA LEU B 8263210 CB LEU B 8263211 CG LEU B 8263212 CD1 LEU B 8263213 CD2 LEU B 8263214 C LEU B 8263215 O LEU B 8263216 N LEU B 8273217 CA LEU B 8273218 CB LEU B 8273219 CG LEU B 8273220 CD1 LEU B 8273221 CD2 LEU B 8273222 C LEU B 8273223 O LEU B 8273224 N ASN B 8283225 CA ASN B 828

17.76715.39615.47215.11116.15116.47717.23517.36718.30917.88015.19215.15914.13412.83512.26113.20112.56413.51911.82710.62512.29911.380

-10.795-10.217-7.227-6.492-6.793-5.380-5.179-3.755-2.932-3.813-4.552-3.417-5.146-4.487-4.795-4.610-5.176-3.131-4.961-4.866-5.438-5.998

0.6951.276-1.360-0.441-2.416-2.587-3.906-4.447-3.565-5.893-2.605-2.123-3.148-3.287-4.678-5.872-7.146-6.032-2.253-2.487-1.106-0.125

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

19.0621.2315.9215.4915.5515.4313.0017.0815.1515.8415.2215.1014.6117.5816.8119.4618.8915.5716.5618.5815.5617.84

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3226 CB ASN B 8283227 CG ASN B 8283228 OD1 ASN B 8283229 ND2 ASN B 8283230 C ASN B 8283231 O ASN B 8283232 N THR B 8293233 CA THR B 8293234 CB THR B 8293235 OG1 THR B 8293236 CG2 THR B 8293237 C THR B 8293238 O THR B 8293239 N ILE B 8303240 CA ILE B 8303241 CB ILE B 8303242 CG2 ILE B 8303243 CG1 ILE B 8303244 CD1 ILE B 8303245 C ILE B 8303246 O ILE B 8303247 N PRO B 8313248 CD PRO B 8313249 CA PRO B 8313250 CB PRO B 8313251 CG PR0 B 8313252 C PRO B 8313253 O PRO B 8313254 N LEU B 8323255 CA LEU B 8323256 CB LEU B 8323257 CG LEU B 8323258 CD1 LEU B 8323259 CD2 LEU B 8323260 C LEU B 832	11.99210.98610.08211.15310.89410.13711.32310.89611.91412.14611.37210.77511.6079.7369.5488.5238.9827.1336.0839.0848.6809.1599.7388.7389.05710.1927.2526.4986.8275.4135.1905.7455.5995.0024.550	-7.291-8.423-8.524-9.294-5.105-5.558-3.848-2.903-2.802-4.102-1.889-1.523-1.151-0.7750.5720.594-0.3460.2000.1641.5221.0802.8403.5053.8285.1644.8213.6963.1834.1614.0884.6863.8744.6672.5514.823	0.4210.503-0.3281.4951.0221.8791.0372.0633.2323.7894.3211.4260.5951.7921.2580.089-1.0190.592-0.4932.3663.4402.1260.9493.1292.4601.5283.4282.6084.5974.9576.3517.5298.8207.6283.929	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	19.9124.2624.7324.4017.2716.661 4.9818.3718.0617.8820.0618.8217.5017.4519.7920.4319.4321.4222.0719.0921.0319.6818.9021.0320.8722.5622.3022.0023.6926.1026.8226.5628.1027.6526.82	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

3261 O LEU B 8323262 N GLU B 8333263 CA GLU B 8333264 CB GLU B 8333265 CG GLU B 8333266 CD GLU B 8333267 OE1 GLU B 8333268 OE2 GLU B 8333269 C GLU B 8333270 O GLU B 8333271 N GLY B 8343272 CA GLY B 8343273 C GLY B 8343274 0 GLY B 8343275 N LEU B 8353276 CA LEU B 8353277 CB LEU B 8353278 CG LEU B 835

3.4425.0704.3474.8086.3007.1416.8408.1194.5594.0095.3545.6166.7667.3347.1068.1968.8859.564

4.3925.9286.7198.1808.3688.1847.2828.9386.1636.6825.1044.5205.2336.1794.7795.3684.2833.167

3.6143.4032.4142.4612.2123.4674.2723.6431.0070.0320.901-0.398-1.087-0.547-2.288-3.049-3.871-3.074

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

26.7527.8829.1831.5833.8034.5634.9836.6829.0530.1825.3223.7524.1822.2823.9124.0723.4122.91

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMAT0MATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3279 CD1 LEU B 8353280 CD2 LEU B 8353281 C LEU B 8353282 O LEU B 8353283 N ARG B 8363284 CA ARG B 8363285 CB ARG B 8363286 CG ARG B 8363287 CD ARG B 8363288 NE ARG B 8363289 CZ ARG B 8363290 NH1 ARG B 8363291 NH2 ARG B 8363292 C ARG B 8363293 O ARG B 8363294 N SER B 8373295 CA SER B 8373296 CB SER B 8373297 OG SER B 8373298 C SER B 8373299 O SER B 8373300 N GLN B 8383301 CA GLN B 8383302 CB GLN B 8383303 CG GLN B 8383304 CD GLN B 8383305 0E1 GLN B 8383306 NE2 GLN B 8383307 C GLN B 8383308 O GLN B 8383309 N THR B 8393310 CA THR B 8393311 CB THR B 8393312 OG1 THR B 8393313 CG2 THR B 8393314 C THR B 8393315 O THR B 8393316 N GLN B 8403317 CA GLN B 840	9.95410.7787.6976.4948.6258.2519.4109.79010.69911.08611.72612.03212.0597.8746.8868.6528.3879.69610.4167.6938.1456.5935.8314.6183.9154.8225.5624.7555.3685.5154.8124.3363.6942.5793.2065.4635.3216.5827.725	2.0313.7326.4656.5997.2508.3059.2899.97211.16811.74212.89713.32713.6237.6448.0156.6415.9065.6096.8064.5973.5184.7073.5444.0042.8932.2342.9090.9112.6471.4273.2492.4793.3864.0772.5551.6900.4982.3541.690	-4.003-2.361-3.982-4.214-4.518-5.450-5.629-4.326-4.531-3.244-3.091-1.873-4.152-6.774-7.405-7.174-8.408-9.138-9.380-8.046-8.427-7.307-6.862-6.040-5.259-4.226-3.513-4.135-8.012-7.949-9.062-10.207-11.276-10.702-12.460-10.855-11.118-11.111-11.722	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.0O	21.5222.1625.2223.0525.1827.4129.2333.6339.9846.2748.8150.0550.0225.2925.2323.2821.9122.6024.6421.7019.4221.2622.0822.6326.5426.1527.6127.6121.6120.0522.3322.2924.9727.7624.8320.4621.4219.3821.53	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

3318 CB GLN B 8403319 CG GLN B 8403320 CD GLN B 8403321 OE1 GLN B 8403322 NE2 GLN B 8403323 C GLN B 8403324 O GLN B 8403325 N PHE B 8413326 CA PHE B 8413327 CB PHE B 8413328 CG PHE B 8413329 CD1 PHE B 8413330 CD2 PHE B 8413331 CE1 PHE B 841

8.83110.0599.7379.4109.8188.2598.6388.2878.7648.6548.82610.0927.71810.250

2.7022.0811.4082.0730.0780.599-0.4770.891-0.0650.540-0.464-0.912-0.953-1.832

-12.013-12.661-13.983-14.968-14.009-10.793-11.242-9.498-8.499-7.097-5.982-5.612-5.296-4.570

1.001.001.001.001.001.001.001.001.001.001.001.001.001.00

25.2833.2737.6841.1941.6420.9322.0318.1717.9616.5317.4219.5216.2915.82

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表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3332 CE2 PHE B 8413333 CZ PHE B 8413334 C PHE B 8413335 O PHE B 8413336 N GLU B 8423337 CA GLU B 8423338 CB GLU B 8423339 CG GLU B 8423340 CD GLU B 8423341 OE1 GLU B 8423342 OE2 GLU B 8423343 C GLU B 8423344 O GLU B 8423345 N GLU B 8433346 CA GLU B 8433347 CB GLU B 8433348 CG GLU B 8433349 CD GLU B 8433350 OE1 GLU B 8433351 OE2 GLU B 8433352 C GLU B 8433353 O GLU B 8433354 N MET B 8443355 CA MET B 8443356 CB MET B 8443357 CG MET B 8443358 SD MET B 8443359 CE MET B 8443360 C MET B 8443361 O MET B 8443362 N ARG B 8453363 CA ARG B 8453364 CB ARG B 8453365 CG ARG B 8453366 CD ARG B 8453367 NE ARG B 8453368 CZ ARG B 8453369 NH1 ARG B 8453370 NH2 ARG B 8453371 C ARG B 8453372 O ARG B 8453373 N SER B 8463374 CA SER B 846	7.8679.1397.9388.4746.6245.7424.3003.9922.7781.8492.7485.8855.8566.0536.2346.2794.9084.9935.9064.1407.5427.6008.5949.89210.92012.31513.56014.9829.78710.2389.1839.0268.3208.3247.7057.2978.1347.6549.4478.2508.6627.1446.349	-1.877-2.313-1.341-2.447-1.181-2.333-1.874-1.716-0.855-0.848-0.194-3.159-4.388-2.492-3.194-2.195-1.670-0.619-0.7100.289-3.984-5.147-3.339-3.984-3.004-3.597-2.448-3.557-5.222-6.309-5.056-6.170-5.683-6.666-6.032-7.039-7.751-8.651-7.552-7.329-8.485-7.021-8.057	-4.253-3.893-8.554-8.625-8.524-8.552-8.320-6.831-6.553-7.387-5.490-9.8249.769-10.962-12.229-13.391-13.817-14.912-15.761-14.933-12.180-12.580-11.684-11.574-11.001-10.878-10.248-10.182-10.679-11.045-9.509-8.584-7.317-6.164-4.922-3.953-3.208-2.359-3.295-9.236-9.139-9.912-10.572	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	18.3016.4218.3616.9218.4620.4022.6028.4733.4135.9534.1019.2918.6919.2820.4023.2126.4828.2731.5930.6921.1320.2520.2421.2521.3921.1319.7317.3821.4021.4921.0722.6323.9527.1125.5427.6130.2732.1228.9923.1922.5521.8223.07	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

3375 CB SER B 8463376 OG SER B 8463377 C SER B 8463378 O SER B 8463379 N SER B 8473380 CA SER B 8473381 CB SER B 8473382 OG SER B 8473383 C SER B 8473384 O SER B 847

5.1154.2207.1847.0588.0288.8889.7348.9299.8169.948

-7.449-6.922-8.791-10.003-8.048-8.629-7.545-6.652-9.682-10.781

-11.252-10.293-11.614-11.777-12.324-13.345-14.020-14.771-12.748-13.281

1.001.001.001.001.001.001.001.001.001.00

24.1226.0522.0424.0921.6922.0424.5531.0520.4721.10

BBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3385 N TYR B 8483386 CA TYR B 8483387 CB TYR B 8483388 CG TYR B 8483389 CD1 TYR B 8483390 CE1 TYR B 8483391 CD2 TYR B 8483392 CE2 TYR B 8483393 CZ TYR B 8483394 OH TYR B 8483395 C TYR B 8483396 O TYR B 8483397 N ILE B 8493398 CA ILE B 8493399 CB ILE B 8493400 CG2 ILE B 8493401 CG1 ILE B 8493402 CD1 1LE B 8493403 C ILE B 8493404 O ILE B 8493405 N ARG B 8503406 CA ARG B 8503407 CB ARG B 8503408 CG ARG B 8503409 CD ARG B 8503410 NE ARG B 8503411 CZ ARG B 8503412 NH1 ARG B 8503413 NH2 ARG B 8503414 C ARG B 8503415 0 ARG B 8503416 N GLU B 8513417 CA GLU B 8513418 CB GLU B 8513419 CG GLU B 8513420 CD GLU B 8513421 OE1 GLU B 8513422 OE2 GLU B 8513423 C GLU B 8513424 O GLU B 8513425 N LEU B 8523426 CA LEU B 8523427 CB LEU B 8523428 CG LEU B 8523429 CD1 LEU B 8523430 CD2 LEU B 8523431 C LEU B 852	10.46811.37912.28813.36214.49615.46213.21814.18215.30116.27210.64111.1809.4118.6317.2866.3687.5576.3168.3758.4688.0807.8497.3755.9215.4175.9715.6294.7336.1789.1289.09010.26311.54112.64713.83813.45412.52014.10311.85612.40811.49711.71811.27411.21412.57710.74710.910	-9.343-10.279-9.526-8.765-9.425-8.756-7.407-6.726-7.409-6.751-11.431-12.529-11.191-12.274-11.758-12.929-10.955-10.343-13.255-14.471-12.724-13.588-12.781-12.320-11.832-10.537-9.378-9.348-8.247-14.329-15.501-13.649-14.258-13.196-13.513-13.712-13.035-14.540-15.386-16.416-15.196-16.226-15.724-16.726-17.352-16.017-17.468	-11.644-11.010-10.043-10.800-11.279-12.026-11.088-11.839-12.302-13.028-10.338-10.214-9.903-9.316-8.723-8.395-7.446-6.811-10.474-10.309-11.659-12.813-14.030-13.957-15.319-15.710-15.152-14.175-15.571-13.181-13.568-13.058-13.402-13.394-14.289-15.756-16.241-16.435-12.423-12.814-11.155-10.140-8.759-7.598-7.373-6.331-10.520	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	19.7018.3119.1719.7618.7016.3718.0817.6219.1517.8718.1518.2518.3820.2121.4921.3522.5621.7221.6422.2722.3124.4126.2128.8029.7430.4131.7833.9829.8825.1326.4822.9622.0122.3521.4125.4325.4126.7122.3122.6122.0721.5219.9018.7120.1219.8022.67	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOMATOMATOMATOMATOMATOM

3432 O LEU B 8523433 N ILE B 8533434 CA ILE B 8533435 CB ILE B 8533436 CG2 ILE B 8533437 CG1 ILE B 853

11.3699.6998.8527.4726.6526.741

-18.602-17.248-18.360-17.855-19.005-17.212

-10.354-11.023-11.429-11.899-12.471-10.714

1.001.001.001.001.001.00

20.5522.7623.1523.9622.3322.16

BBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3438 CD1 ILE B 8533439 C ILE B 8533440 O ILE B 8533441 N LYS B 8543442 CA LYS B 8543443 CB LYS B 8543444 CG LYS B 8543445 CD LYS B 8543446 CE LYS B 8543447 NZ LYS B 8543448 C LYS B 8543449 O LYS B 8543450 N ALA B 8553451 CA ALA B 8553452 CB ALA B 8553453 C ALA B 8553454 O ALA B 8553455 N ILE B 8563456 CA ILE B 8563457 CB ILE B 8563458 CG2 ILE B 8563459 CG1 ILE B 8563460 CD1 ILE B 8563461 C ILE B 8563462 O ILE B 8563463 N GLY B 8573464 CA GLY B 8573465 C GLY B 8573466 O GLY B 8573467 N LEU B 8583468 CA LEU B 8583469 CB LEU B 8583470 CG LEU B 8583471 CD1 LEU B 8583472 CD2 LEU B 8583473 C LEU B 8583474 O LEU B 8583475 N ARG B 8593476 CA ARG B 8593477 CB ARG B 8593478 CG ARG B 8593479 CD ARG B 8593480 NE ARG B 8593481 CZ ARG B 8593482 NH1 ARG B 8593483 NH2 ARG B 8593484 C ARG B 8593485 O ARG B 8593486 N GLN B 8603487 CA GLN B 8603488 CB GLN B 860	5.3629.5599.63610.09710.82811.40810.41111.17210.28211.11611.99012.23212.71213.85114.45413.43014.12912.28411.76510.5279.78010.9629.81211.38511.57210.86410.44611.58011.36612.79213.94415.19915.26316.54115.22214.16314.73313.69713.86214.92916.24317.34618.53119.71319.89520.71812.55512.29811.73010.4449.925	-16.673-19.127-20.357-18.401-19.033-17.987-17.073-16.123-15.067-14.097-19.839-20.987-19.223-19.872-18.949-21.197-22.199-21.196-22.401-22.063-23.332-21.282-20.728-23.455-24.655-22.989-23.883-24.580-25.568-24.071-24.676-23.831-22.461-21.749-22.628-26.090-26.933-26.344-27.652-27.562-27.004-26.903-26.277-26.166-26.641-25.573-28.221-29.420-27.369-27.812-26.819	-11.052-12.542-12.505-13.519-14.612-15.567-16.253-17.173-17.796-18.571-14.025-14.417-13.089-12.446-11.371-11.825-11.954-11.152-10.511-9.646-9.263-8.402-7.575-11.558-11.342-12.692-13.761-14.482-15.188-14.312-14.954-14.713-15.392-14.968-16.914-14.424-15.114-13.204-12.585-11.490-12.026-10.988-11.574-10.973-9.746-11.605-12.032-12.159-11.427-10.884-9.842	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	24.5622.8722.2423.1223.8224.7327.5529.1430.6830.2024.3923.6922.2021.9020.1222.6222.6624.1726.3225.9026.4125.3423.1628.9929.7429.4830.1331.1730.3630.7433.5530.8529.8329.1529.4136.0134.8938.7343.9445.4047.9150.3153.1254.9755.6454.6746.5547.7149.3651.4953.00	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

ATOM 3489 CG GLN B 860 10.879-26.585 -8.679 1.00 56.02 BATOM 3490 CD GLN B 860 11.123-27.832 -7.849 1.00 57.66 B

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	349l OE1 GLN B 8603492 NE2 GLN B 8603493 C GLN B 8603494 O GLN B 8603495 N LYS B 8613496 CA LYS B 8613497 CB LYS B 8613498 CG LYS B 8613499 CD LYS B 8613500 CE LYS B 8613501 NZ LYS B 8613502 C LYS B 8613503 O LYS B 8613504 N GLY B 8623505 CA GLY B 8623506 C GLY B 8623507 O GLY B 8623508 N VAL B 8633509 CA VAL B 8633510 CB VAL B 86335ll CG1 VAL B 8633512 CG2 VAL B 8633513 C VAL B 8633514 O VAL B 8633515 N VAL B 86435l6 CA VAL B 8643517 CB VAL B 8643518 CG1 VAL B 8643519 CG2 VAL B 8643520 C VAL B 8643521 O VAL B 8643522 N SER B 8653523 CA SER B 8653524 CB SER B 8653525 OG SER B 8653526 C SER B 8653527 O SER B 8653528 N SER B 8663529 CA SER B 8663530 CB SER B 8663531 OG SER B 8663532 C SER B 8663533 O SER B 8663534 N SER B 8673535 CA SER B 8673536 CB SER B 8673537 OG SER B 8673538 C SER B 8673539 O SER B 8673540 N GLN B 8683541 CA GLN B 8683542 CB GLN B 8683543 CG GLN B 868	11.98110.3679.4538.7699.3848.5148.95410.40710.65412.10512.3297.0176.1996.6575.2504.6105.2483.3452.6201.2371.4110.3922.4192.5752.0731.8581.2551.003-0.0363.2013.3124.2165.5666.4817.8146.0896.6775.8666.3025.9766.7955.6556.3204.3573.6352.1321.6544.1164.2854.3354.8104.8563.502	-27.843-28.888-27.913-26.945-29.097-29.353-30.648-30.634-29.511-29.470-28.410-29.415-28.967-29.969-30.072-28.753-27.909-28.574-27.352-27.312-27.323-28.498-27.254-26.184-28.379-28.430-29.784-29.793-30.036-28.248-27.514-28.928-28.850-29.811-29.753-27.414-26.873-26.807-25.440-25.041-25.745-24.447-23.545-24.610-23.716-23.971-23.704-23.882-22.900-25.124-25.373-26.871-27.494	-6.963-8.125-12.036-12.370-12.633-13.775-14.463-14.922-15.920-16.371-17.394-13.470-14.272-12.318-11.968-11.577-10.952-11.946-11.615-12.305-13.814-11.859-10.104-9.512-9.486-8.044-7.619-6.120-8.376-7.346-6.363-7.869-7.331-8.097-7.619-7.455-6.519-8.617-8.875-10.315-11.230-7.922-7.408-7.690-6.794-6.875-8.180-5.361-4.640-4.945-3.592-3.308-3.071	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	59.5358.8652.0652.5452.7253.5254.0154.2455.3955.7554.7353.1854.0153.0452.1051.0750.0850.5750.2450.5650.6251.1249.5848.7548.7447.6647.8349.1248.1546.2645.7344.3542.4443.3246.4240.8338.9439.0338.1339.1242.0537.2436.7135.6235.0235.1738.3334.0433.3131.6032.3334.5739.81	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

	#名称残基链Res#	X	Y	Z	OCC	B	SegID
	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3544 CD GLN B 8683545 OE1 GLN B 8683546 NE2 GLN B 8683547 C GLN B 8683548 O GLN B 8683549 N ARG B 8693550 CA ARG B 8693551 CB ARG B 8693552 CG ARG B 8693553 CD ARG B 8693554 NE ARG B 8693555 CZ ARG B 8693556 NH1 ARG B 8693557 NH2 ARG B 8693558 C ARG B 8693559 O ARG B 8693560 N PHE B 8703561 CA PHE B 8703562 CB PHE B 8703563 CG PHE B 8703564 CD1 PHE B 8703565 CD2 PHE B 8703566 CE1 PHE B 8703567 CE2 PHE B 8703568 CZ PHE B 8703569 C PHE B 8703570 O PHE B 8703571 N TYR B 8713572 CA TYR B 8713573 CB TYR B 8713574 CG TYR B 8713575 CD1 TYR B 8713576 CE1 TYR B 8713577 CD2 TYR B 8713578 CE2 TYR B 8713579 CZ TYR B 8713580 OH TYR B 8713581 C TYR B 8713582 O TYR B 8713583 N GLN B 8723584 CA GLN B 8723585 CB GLN B 8723586 CG GLN B 8723587 CD GLN B 8723588 OE1 GLN B 8723589 NE2 GLN B 8723590 C GLN B 8723591 O GLN B 8723592 N LEU B 8733593 CA LEU B 8733594 CB LEU B 8733595 CG LEU B 8733596 CD1 LEU B 873	3.5794.4112.7096.2026.5377.0038.3649.06710.51411.37812.79813.76513.45215.0408.3279.0837.4377.2866.2156.0036.9024.9056.7114.7045.6126.8897.4015.9745.5424.4944.0733.0552.7174.7434.4163.4053.0926.7476.9727.5188.6919.3648.5319.2219.5529.4449.71310.17710.06611.06111.50812.16012.594	-28.998-29.530-29.696-24.779-24.260-24.868-24.345-24.720-24.264-25.038-24.771-25.430-26.393-25.130-22.825-22.240-22.195-20.749-20.309-18.824-17.999-18.246-16.616-16.862-16.048-20.328-19.344-21.078-20.763-21.767-21.517-20.613-20.318-22.126-21.837-20.933-20.633-20.818-19.913-21.895-22.091-23.421-24.643-25.925-26.112-26.815-20.978-20.430-20.644-19.605-19.595-20.916-20.822	-2.949-2.213-3.670-3.417-2.355-4.470-4.463-5.766-5.852-4.883-5.076-4.446-3.588-4.672-4.322-3.548-5.080-5.045-6.041-6.085-6.755-5.450-6.796-5.483-6.161-3.636-3.101-3.03 2-1.682-1.1930.2340.5321.8531.2932.6152.8884.196-0.7510.049-0.865-0.026-0.359-0.039-0.453-1.6240.505-0.1640.830-1.398-1.608-3.074-3.522-4.972	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	42.5345.1943.8429.4828.8527.6528.6727.9929.6928.2430.1628.8626.3024.3427.7629.3926.9926.4826.9426.8328.1927.9427.8528.3727.7026.3425.5626.2127.4230.7733.1935.8636.8534.6036.1837.4439.1826.3625.9425.6025.5727.3530.6831.8634.3334.2023.4121.7622.0821.8618.4020.2917.60	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

#名称残基链Res#

X

Y

Z

OCC

B

SegID

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMAT0MATOMATOMATOMATOMATOMATOMAT0MATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

3597 CD2 LEU B 8733598 C LEU B 8733599 O LEU B 8733600 N THR B 8743601 CA THR B 8743602 CB THR B 8743603 OG1 THR B 8743604 CG2 THR B 8743605 C THR B 8743606 O THR B 8743607 N LYS B 8753608 CA LYS B 8753609 CB LYS B 8753610 CG LYS B 8753611 CD LYS B 8753612 CE LYS B 8753613 NZ LYS B 8753614 C LYS B 8753615 O LYS B 8753616 N LEU B 8763617 CA LEU B 8763618 CB LEU B 8763619 CG LEU B 8763620 CD1 LEU B 8763621 CD2 LEU B 8763622 C LEU B 8763623 O LEU B 8763624 N LEU B 8773625 CA LEU B 8773626 CB LEU B 8773627 CG LEU B 8773628 CD1 LEU B 8773629 CD2 LEU B 8773630 C LEU B 8773631 O LEU B 8773632 N ASP B 8783633 CA ASP B 8783634 CB ASP B 8783635 CG ASP B 8783636 OD1 ASP B 8783637 OD2 ASP B 8783638 C ASP B 8783639 O ASP B 8783640 N ASN B 8793641 CA ASN B 8793642 CB ASN B 8793643 CG ASN B 8793644 OD1 ASN B 8793645 ND2 ASN B 8793646 C ASN B 8793647 O ASN B 8793648 N LEU B 8803649 CA LEU B 880

13.36910.57611.3489.3048.7677.4236.4587.6268.5768.6358.3598.1947.6597.2926.1565.8554.7029.5589.66410.60411.95712.96614.43415.19415.05912.24812.80011.86312.07211.64312.50411.90613.94111.28711.81710.0289.2027.8666.8227.1655.6499.91810.03410.39711.08011.36110.0999.04410.20012.37912.90412.91014.152

-21.236-18.228-17.461-17.917-16.621-16.299-17.318-16.203-16.560-15.483-17.713-17.753-19.116-19.162-18.190-18.135-17.238-17.506-16.887-17.999-17.808-18.543-18.534-19.641-17.179-16.308-15.782-15.625-14.183-13.669-14.11113.568-13.609-13.476-12.593-13.869-13.283-14.022-13.532-12.760-13.933-13.3 91-12.413-14.593-14.836-16.332-17.166-16.740-18.368-14.062-13.972-13.501-12.752

-2.632-1.162-0.584-1.404-0.999-1.702-1.412-3.2090.5161.1131.1422.5923.0464.5224.8306.3216.6023.2304.2872.5803.0882.1982.6451.9272.3583.1004.0612.0281.9350.556-0.631-1.916-0.4663.0403.7093.2334.2894.4153.4382.5163.5975.6316.3715.9407.2037.3807.3437.8196.7877.3778.4876.2976.424

19.0621.9322.4922.7623.9124.3225.0326.1225.1826.1824.4523.8325.6128.9933.4235.9237.3423.3121.6721.6422.5821.8122.3723.6922.2921.7421.2721.6721.9120.6822.2422.0520.3720.6519.2219.3720.3621.3423.1824.4724.1820.2018.4519.3521.0823.6227.7729.0129.1321.2121.0020.9521.38

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOM	3650 CB LEU B 8803651 CG LEU B 8803652 CD1 LEU B 8803653 CD2 LEU B 880	14.77015.37116.03416.386	-12.486-13.739-13.370-14.364	5.0524.4063.1005.346	1.001.001.001.00	20.5824.7724.4024.56	BBBB

3654 C LEU B 8803655 O LEU B 8803656 N HIS B 8813657 CA HIS B 8813658 CB HIS B 8813659 CG HIS B 8813660 CD2 HIS B 8813661 ND1 HIS B 8813662 CE1 HIS B 8813663 NE2 HIS B 8813664 C HIS B 8813665 O HIS B 8813666 N ASP B 8823667 CA ASP B 8823668 CB ASP B 8823669 CG ASP B 8823670 OD1 ASP B 8823671 OD2 ASP B 8823672 C ASP B 8823673 O ASP B 8823674 N LEU B 8833675 CA LEU B 8833676 CB LEU B 8833677 CG LEU B 8833678 CD1 LEU B 8833679 CD2 LEU B 8833680 C LEU B 8833681 O LEU B 8833682 N VAL B 8843683 CA VAL B 8843684 CB VAL B 8843685 CG1 VAL B 8843686 CG2 VAL B 8843687 C VAL B 8843688 O VAL B 8843689 N LYS B 8853690 CA LYS B 8853691 CB LYS B 8853692 CG LYS B 8853693 CD LYS B 8853694 CE LYS B 8853695 NZ LYS B 8853696 C LYS B 8853697 O LYS B 8853698 N GLN B 8863699 CA GLN B 8863700 CB GLN B 8863701 CG GLN B 8863702 CD GLN B 886

13.98114.92512.78612.56211.12110.85611.3799.9429.90910.77212.85513.58112.29912.52511.69810.2169.8169.44913.98714.53214.61716.01816.42517.80117.82118.89616.91817.75316.73317.52317.19117.89117.61817.32918.23716.15115.88914.46914.11812.70612.38111.05116.89817.37817.22518.18418.24816.94116.480

-11.445-10.972-10.861-9.613-9.123-8.537-7.452-9.076-8.345-7.353-9.806-9.018-10.858-11.130-12.329-12.047-10.997-12.884-11.418-10.963-12.189-12.554-13.551-14.225-15.438-13.235-11.322-11.114-10.506-9.295-8.640-7.298-9.576-8.287-7.520-8.290-7.370-7.565-6.649-6.924-6.163-6.599-7.582-6.618-8.842-9.149-10.660-11.267-10.710

7.1887.8097.1547.8767.6806.3235.7045.4434.3414.4759.3689.9749.95811.37711.84211.85312.39911.32711.66612.67010.78510.9539.8539.9268.9949.55010.91211.7959.8829.7028.3548.2307.22710.82611.14511.43612.53013.05414.21914.68915.96116.47413.66714.26513.95515.01515.27315.75517.098

19.7420.6619.7019.3520.7120.0117.8221.7718.8321.4920.9818.7422.2022.9227.9033.6034.5939.2322.1621.4520.8118.5819.7522.3522.8422.6418.5617.8917.7818.1319.5321.6818.2918.1018.8018.0919.6023.1125.7431.1831.7338.1519.5017.2619.5419.8625.0131.5836.35

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOM	3703 OE1 GLN B 8863704 NE2 GLN B 8863705 C GLN B 8863706 O GLN B 8863707 N LEU B 8873708 CA LEU B 8873709 CB LEU B 8873710 CG LEU B 887	15.36517.33719.57220.32819.91021.20521.44521.471	-10.988-9.930-8.639-8.171-8.736-8.259-8.685-10.184	17.54017.75414.63415.49113.35212.88111.42711.104	1.001.001.001.001.001.001.001.00	40.8538.2618.7916.9417.0416.5418.5223.04	BBBBBBBB

3711 CD1 LEU B 8873712 CD2 LEU B 8873713 C LEU B 8873714 O LEU B 8873715 N HIS B 8883716 CA HIS B 8883717 CB HIS B 8883718 CG HIS B 8883719 CD2 HIS B 8883720 ND1 HIS B 8883721 CE1 HIS B 8883722 NE2 HIS B 8883723 C HIS B 8883724 O HIS B 8883725 N LEU B 8893726 CA LEU B 8893727 CB LEU B 8893728 CG LEU B 8893729 CD1 LEU B 8893730 CD2 LEU B 8893731 C LEU B 8893732 O LEU B 8893733 N TYR B 8903734 CA TYR B 8903735 CB TYR B 8903736 CG TYR B 8903737 CD1 TYR B 8903738 CE1 TYR B 8903739 CD2 TYR B 8903740 CE2 TYR B 8903741 CZ TYR B 8903742 OH TYR B 8903743 C TYR B 8903744 O TYR B 8903745 N CYS B 8913746 CA CYS B 8913747 CB CYS B 8913748 SG CYS B 8913749 C CYS B 8913750 O CYS B 8913751 N LEU B 8923752 CA LEU B 8923753 CB LEU B 8923754 CG LEU B 8923755 CD1 LEU B 892

21.99222.35821.24522.25120.14220.04718.68418.60519.57417.40617.63818.94520.22620.99519.51819.61718.64718.66718.42017.60421.04221.59021.64223.00723.44224.80725.97427.23024.92626.18027.32628.56823.95124.79823.79624.64624.30925.36224.51725.52223.29123.09721.61021.26522.059

-10.382-10.920-6.733-6.156-6.085-4.631-4.164-4.093-4.009-4.038-3.919-3.900-4.141-3.215-4.762-4.360-5.176-4.889-3.402-5.737-4.528-3.622-5.687-5.947-7.360-7.772-7.278-7.639-8.646-9.016-8.508-8.865-4.905-4.346-4.640-3.667-3.612-2.476-2.268-1.628-1.794-0.466-0.1001.3322.342

9.68212.08012.98813.39612.62012.67812.14410.6499.7069.9718.6758.48714.11214.36815.04916.44917.30618.81419.07719.49416.97117.59716.70817.16016.74717.26616.68817.17218.34818.84218.24718.72616.56317.26015.27014.59613.10112.15015.21115.51115.40215.97816.00316.42815.586

22.4524.7415.3216.1514.6914.5015.6614.6215.1315.9513.8017.5515.9518.2016.9717.3816.5318.2818.1519.2117.7217.2318.9920.2221.3924.4823.6326.8025.4428.3527.8630.2918.1818.1617.5016.5516.5018.6416.8017.6815.2316.7716.0115.1615.59

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3756 CD2 LEU B 8923757 C LEU B 8923758 O LEU B 8923759 N ASN B 8933760 CA ASN B 8933761 CB ASN B 8933762 CG ASN B 8933763 OD1 ASN B 8933764 ND2 ASN B 8933765 C ASN B 8933766 O ASN B 8933767 N THR B 894	19.76923.69324.34223.48224.03023.68522.26621.70521.67925.54326.13726.167	1.557-0.3430.659-1.351-1.323-2.604-2.613-1.563-3.804-1.189-0.380-2.000	16.26217.38417.69618.22819.58520.35720.87021.18720.97619.53220.24218.690	1.001.001.001.001.001.001.001.001.001.001.001.00	15.5617.7919.6517.7819.0219.7822.6025.1423.6120.1222.5 919.05	BBBBBBBBBBBB

3768 CA THR B 8943769 CB THR B 8943770 OG1 THR B 8943771 CG2 THR B 8943772 C THR B 8943773 O THR B 8943774 N PHE B 8953775 CA PHE B 8953776 CB PHE B 8953777 CG PHE B 8953778 CD1 PHE B 8953779 CD2 PHE B 8953780 CE1 PHE B 8953781 CE2 PHE B 8953782 CZ PHE B 8953783 C PHE B 8953784 O PHE B 8953785 N ILE B 8963786 CA ILE B 8963787 CB ILE B 8963788 CG2 ILE B 8963789 CG1 ILE B 8963790 CD1 ILE B 8963791 C ILE B 8963792 O ILE B 8963793 N GLN B 8973794 CA GLN B 8973795 CB GLN B 8973796 CG GLN B 8973797 CD GLN B 8973798 OE1 GLN B 8973799 NE2 GLN B 8973800 C GLN B 8973801 O GLN B 8973802 N SER B 8983803 CA SER B 8983804 CB SER B 8983805 OG SER B 8983806 C SER B 8983807 O SER B 8983808 N ARG B 899

27.61228.07627.54929.59528.07629.07327.34827.67726.66226.93328.06826.04328.31226.27627.41427.64328.53326.60626.43525.09025.01223.92724.01427.57727.98628.08929.16928.81727.33827.00025.83628.01930.48431.40630.56931.75631.65531.80233.06134.00733.116

-1.974-3.079-4.338-3.149-0.616-0.071-0.0791.2151.5582.8563.0143.9174.2105.1215.2682.2793.1212.2233.1602.9003.7013.2304.5963.0664.0731.8591.6540.4940.369-0.946-1.350-1.6241.3370.7951.6811.4072.1103.5131.8121.0283.039

18.54717.58618.03017.54518.02318.49117.04716.46015.36314.66413.87414.77913.20614.11313.32617.55717.65318.38419.48820.21321.49719.27718.65420.50821.08520.72721.69222.62422.93023.60123.65724.12120.99021.60519.70618.90217.54417.67419.57519.63620.074

19.4419.4217.1018.9221.2220.9020.3822.7322.1221.7523.5023.4923.8724.3523.8423.9323.9526.9331.1331.7234.1433.0730.6033.1935.2534.1735.5635.8036.6738.8039.1240.7936.7436.8737.1237.0936.7135.3338.1136.2939.88

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3809 CA ARG B 8993810 CB ARG B 8993811 CG ARG B 8993812 CD ARG B 8993813 NE ARG B 8993814 CZ ARG B 8993815 NH1 ARG B 8993816 NH2 ARG B 8993817 C ARG B 8993818 O ARG B 8993819 N ALA B 9003820 CA ALA B 9003821 CB ALA B 9003822 C ALA B 9003823 O ALA B 9003824 N LEU B 901	34.32534.18035.33835.34936.39236.75537.71636.16634.68935.85833.68633.90932.67934.24634.87633.823	3.5215.0005.5307.0427.5018.7679.0679.7272.7312.4182.4071.6571.7500.191-0.469-0.317	20.72421.06921.87321.91922.82522.97923.83922.27421.97822.20222.78724.01824.91023.75224.58122.599	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	42.3545.7650.9155.5659.9861.9263.2162.8141.6841.5240.8240.3139.8640.0239.7338.18	BBBBBBBBBBBBBBBB

3825 CA LEU B 9013826 CB LEU B 9013827 CG LEU B 9013828 CD1 LEU B 9013829 CD2 LEU B 9013830 C LEU B 9013831 O LEU B 9013832 N SER B 9023833 CA SER B 9023834 CB SER B 9023835 OG SER B 9023836 C SER B 9023837 O SER B 9023838 N VAL B 9033839 CA VAL B 9033840 CB VAL B 9033841 CG1 VAL B 9033842 CG2 VAL B 9033843 C VAL B 9033844 O VAL B 9033845 N GLU B 9043846 CA GLU B 9043847 CB GLU B 9043848 CG GLU B 9043849 CD GLU B 9043850 OE1 GLU B 9043851 OE2 GLU B 9043852 C GLU B 9043853 O GLU B 9043854 N PHE B 9053855 CA PHE B 9053856 CB PHE B 9053857 CG PHE B 9053858 CD1 PHE B 9053859 CD2 PHE B 9053860 CE1 PHE B 9053861 CE2 PHE B 905

34.08132.86731.54530.44131.69835.31035.71435.90137.07338.23438.65436.76237.62035.53235.11233.72533.32033.75635.03734.36935.72035.71237.07338.20439.49039.98740.00434.63334.41833.95732.91231.57530.86131.28429.76130.62129.094

-1.706-2.299-2.292-2.875-3.095-1.826-2.929-0.685-0.645-1.415-0.802-1.230-1.853-1.026-1.525-2.198-2.700-3.350-0.3770.625-0.5240.5130.5950.9871.2880.3952.4190.300-0.8211.3941.3951.8860.8770.6130.187-0.327-0.751

22.24121.51822.28521.41623.57221.34820.98121.00920.14420.77921.98218.76518.13718.30116.99217.05915.66818.05815.99416.24314.86513.8481 3.16014.09413.35512.63313.49712.79712.32612.44811.43112.00612.85614.15612.35414.94613.132

37.3137.4838.5338.0738.8635.7735.5934.1133.2435.6439.6331.1529.6228.4326.8926.3125.6728.5026.4226.7624.5725.0328.9238.8243.6847.3848.2823.0419.1220.1220.9620.8721.2518.9519.3119.8822.00

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3862 CZ PHE B 9053863 C PHE B 9053864 0 PHE B 9053865 N PRO B 9063866 CD PRO B 9063867 CA PRO B 9063868 CB PRO B 9063869 CG PRO B 9063870 C PRO B 9063871 O PRO B 9063872 N GLU B 9073873 CA GLU B 9073874 CB GLU B 9073875 CG GLU B 9073876 CD GLU B 9073877 OE1 GLU B 9073878 OE2 GLU B 9073879 C GLU B 9073880 O GLU B 9073881 N MET B 908	29.52633.34033.51833.52533.67733.93334.17034.66132.85331.69833.23032.33033.10634.26133.82332.67734.64331.02629.98131.066	-1.0102.35 63.5501.8510.4362.7331.7620.5263.7673.6144.8005.9096.9887.5988.3228.8218.4145.6346.1774.819	14.43810.32510.5749.0968.7157.9946.8427.5607.6878.1026.9386.6095.8566.6437.9067.9628.8425.8646.2274.819	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	20.3419.6520.1019.1319.1318.5418.0121.0717.7717.2217.5617.4215.8316.0918.3117.5219.0617.1916.7615.73	BBBBBBBBBBBBBBBBBBBB

3882 CA MET B 9083883 CB MET B 9083884 CG MET B 9083885 SD MET B 9083886 CE MET B 9083887 C MET B 9083888 O MET B 9083889 N MET B 9093890 CA MET B 9093891 CB MET B 9093892 CG MET B 9093893 SD MET B 9093894 CE MET B 9093895 C MET B 9093896 O MET B 9093897 N SER B 9103898 CA SER B 9103899 CB SER B 9103900 OG SER B 9103901 C SER B 9103902 O SER B 9103903 N GLU B 9113904 CA GLU B 9113905 CB GLU B 9113906 CG GLU B 9113907 CD GLU B 9113908 OE1 GLU B 9113909 OE2 GLU B 9113910 C GLU B 9113911 O GLU B 9113912 N VAL B 9123913 CA VAL B 9123914 CB VAL B 912

29.84030.16531.05431.34432.36328.85427.65429.37428.58629.49829.92828.74429.01227.95226.76728.76528.30029.43830.42427.10826.16827.14626.06826.46725.38624.89825.73723.68124.76923.69524.86723.68224.032

4.5613.8594.7094.0172.5843.7564.0572.7411.8840.849-0.280-1.626-2.1222.7322.6033.5944.4565.3584.6025.3085.4835.8296.6697.2678.0989.2319.8519.5065.8776.3534.6683.8372.532

4.0762.7551.8420.1970.6084.9124.9445.5976.4777.1406.2496.3698.1177.5737.8738.1789.2549.74010.4238.8409.6107.6187.1125.7595.0915.9656.6565.9546.9717.3436.4336.2555.502

17.5517.6618.4719.8320.3419.2718.8420.6321.5926.3131.8141.3035.8619.5216.9119.6218.6619.1321.8918.3217.5518.3717.9318.9923.8126.0229.8528.4218.5917.6917.2218.2218.83

BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	3915 CG1 VAL B 9123916 CG2 VAL B 9123917 C VAL B 9123918 O VAL B 9123919 N ILE B 9133920 CA ILE B 9133921 CB ILE B 9133922 CG2 ILE B 9133923 CG1 ILE B 9133924 CD1 ILE B 9133925 C ILE B 9133926 O ILE B 9133927 N ALA B 9143928 CA ALA B 9143929 CB ALA B 9143930 C ALA B 9143931 O ALA B 9143932 N ALA B 9153933 CA ALA B 9153934 CB ALA B 9153935 C ALA B 9153936 O ALA B 9153937 N GLN B 9163938 CA GLN B 916	22.89824.28323.05321.83123.89923.43524.61424.18325.11626.47022.76921.63723.45522.90523.95621.63520.70721.58220.42720.81319.14818.05219.26818.074	1.5312.8503.5033.5513.1652.8212.3202.1860.9720.5444.0303.9465.1666.3667.4726.8687.3276.7667.2637.4966.4326.9925.1114.282	5.6284.0277.5997.7608.5659.8 9910.77012.22510.23210.78610.55511.02810.55511.17511.19110.49511.1579.1748.4386.9798.4988.5158.5488.535	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	21.3518.1717.1616.3115.6517.1817.4016.8416.4720.3419.1420.3820.5921.5520.7323.1224.4124.1523.0223.1322.9623.5320.8922.00	BBBBBBBBBBBBBBBBBBBBBBBB

3939 CB GLN B 9163940 CG GLN B 9163941 CD GLN B 9163942 OE1 GLN B 9163943 NE2 GLN B 9163944 C GLN B 9163945 O GLN B 9163946 N LEU B 9173947 CA LEU B 9173948 CB LEU B 9173949 CG LEU B 9173950 CD1 LEU B 9173951 CD2 LEU B 9173952 C LEU B 9173953 O LEU B 9173954 N PRO B 9183955 CD PRO B 9183956 CA PRO B 9183957 CB PRO B 9183958 CG PRO B 9183959 C PRO B 9183960 0 PRO B 9183961 N LYS B 9193962 CA LYS B 9193963 CB LYS B 9193964 CG LYS B 9193965 CD LYS B 9193966 CE LYS B 9193967 NZ LYS B 919

18.01018.09517.03015.92517.35317.81216.65118.84918.58819.89520.68721.61419.73917.63516.74517.79318.85316.84817.28518.77915.40014.52115.17613.86013.96012.67312.92613.53113.932

3.4814.2825.3455.2056.4173.2923.0082.7421.7271.1520.240-0.666-0.6122.0901.3033.2704.2903.5754.9664.9163.5382.9394.1734.2345.0635.1555.7767.1687.713

7.2235.9235.8016.3245.0879.6679.95910.29511.31711.88510.93611.74110.11512.45012.77713.06812.99414.14814.59614.37513.63614.25712.49011.85210.5699.7658.4028.5257.194

24.2027.1729.0228.2333.2521.3922.6419.3718.6418.0720.9017.8120.6017.9919.3317.7018.7518.5319.1517.5818.8815.7518.6120.5124.8729.7834.2837.8542.01

BBBBBBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMAT0MATOMATOMATOMATOMATOMATOMATOMATOM	3968 C LYS B 9193969 O LYS B 9193970 N ILE B 9203971 CA ILE B 9203972 CB ILE B 9203973 CG2 ILE B 9203974 CG1 ILE B 9203975 CD1 ILE B 9203976 C ILE B 9203977 O ILE B 9203978 N LEU B 9213979 CA LEU B 9213980 CB LEU B 9213981 CG LEU B 9213982 CD1 LEU B 9213983 CD2 LEU B 9213984 C LEU B 9213985 O LEU B 921398 6 N ALA B 9223987 CA ALA B 9223988 CB ALA B 9223989 C ALA B 9223990 O ALA B 9223991 N GLY B 9233992 CA GLY B 9233993 C GLY B 9233994 O GLY B 9233995 N MET B 924	13.31712.14614.16413.76414.88714.47415.17116.35113.41112.35714.29014.04815.25616.50617.68516.21212.77912.06012.50611.31611.45910.0628.95810.2409.1118.4917.3019.289	2.8422.5402.0020.644-0.077-1.5150.6700.143-0.172-0.801-0.153-0.894-0.761-1.550-1.192-3.049-0.405-1.1890.8911.4752.9941.1021.5300.312-0.1041.0150.9772.010	11.51511.76610.92510.5739.7969.4978.4867.70511.82511.89112.82114.05814.99114.56815.45814.65014.75915.38614.65015.26015.32914.46814.79913.41512.60011.78411.47411.421	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	19.4119.6717.7117.3717.0517.4816.0215.9517.7319.7318.2817.3017.2919.3020.2518.9618.8218.4318.1320.3118.8721.5621.6921.3022.5223.2024.5223.73	BBBBBBBBBBBBBBBBBBBBBBBBBBBB

3996 CA MET B 9243997 CB MET B 9243998 CG MET B 9243999 SD MET B 9244000 CE MET B 9244001 C MET B 9244002 O MET B 9244003 N VAL B 9254004 CA VAL B 9254005 CB VAL B 9254006 CG1 VAL B 9254007 CG2 VAL B 9254008 C VAL B 9254009 O VAL B 9254010 N LYS B 9264011 CA LYS B 9264012 CB LYS B 9264013 CG LYS B 9264014 CD LYS B 9264015 CE LYS B 9264016 NZ LYS B 9264017 C LYS B 9264018 O LYS B 9264019 N PRO B 9274020 CD PRO B 927

8.7789.4339.3307.6227.0168.9689.2378.8348.94510.35711.39610.6817.9517.4277.6986.7565.6934.6973.7352.7741.8337.4197.8127.5557.287

3.1344.4244.6114.5446.1192.9733.9391.7371.3940.8791.961-0.4040.269-0.317-0.039-1.096-0.583-1.663-1.209-2.338-1.961-2.320-2.300-3.405-3.541

10.65111.13712.64513.23412.5909.1418.4348.6697.2546.8737.1377.6487.0087.9585.7405.4054.4314.0342.9482.5951.5074.7893.6205.5687.009

24.2726.8929.6436.1432.2222.9724.8622.7020.1121.3218.7219.4420.7217.1620.2422.1923.4927.6229.5632.3735.7222.2720.7823.5923.58

BBBBBBBBBBBBBBBBBBBBBBBBB

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	4021 CA PRO B 9274022 CB PRO B 9274023 CG PRO B 9274024 C PRO B 9274025 O PRO B 9274026 N LEU B 9284027 CA LEU B 9284028 CB LEU B 9284029 CG LEU B 9284030 CD1 LEU B 9284031 CD2 LEU B 9284032 C LEU B 9284033 O LEU B 9284034 N LEU B 9294035 CA LEU B 9294036 CB LEU B 9294037 CG LEU B 9294038 CD1 LEU B 9294039 CD2 LEU B 9294040 C LEU B 9294041 O LEU B 9294042 N PHE B 9304043 CA PHE B 9304044 CB PHE B 9304045 CG PHE B 9304046 CD1 PHE B 9304047 CD2 PHE B 9304048 CE1 PHE B 9304049 CE2 PHE B 9304050 CZ PHE B 9304051 C PHE B 9304052 O PHE B 930	8.1778.3998.3727.1565.9687.5986.6727.0837.0977.3855.7516.6357.6705.4315.2524.4805.0724.0536.3504.4983.5564.9234.2805.2756.2835.9797.5316.9108.4708.1583.1202.159	-4.619-5.481-4.483-5.251-5.295-5.723-6.343-6.038-4.547-4.376-3.916-7.845-8.481-8.404-9.828-10.042-9.503-9.654-10.255-10.517-9.961-11.736-12.533-13.520-12.887-12.641-12.521-12.042-11.920-11.680-13.302-13.651	5.0356.2807.4294.0954.4172.9352.0000.5530.191-1.2990.5302.2502.4472.2552.4993.8045.1056.2335.4291.3700.7991.0580.025-0.571-1.474-2.807-0.989-3.650-1.822-3.1540.645-0.039	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	23.2324.2326.3923.5423.6221.2521.6220.5419.7319.7019.6922.1920.8622.0021.9320.9420.6921.8318.3223.9522.9225.0027.9326.7027.3326.6426.1928.7327.9428.0629.5830.87	BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB

4053 N HIS B 9314054 CA HIS B 9314055 CB HIS B 9314056 CG HIS B 9314057 CD2 HIS B 9314058 ND1 HIS B 9314059 CE1 HIS B 9314060 NE2 HIS B 9314061 C HIS B 9314062 O HIS B 9314063 N LYS B 9324064 CA LYS B 9324065 CB LYS B 9324066 CG LYS B 9324067 CD LYS B 9324068 CE LYS B 9324069 NZ LYS B 9324070 C LYS B 9324071 O LYS B 9324072 OXT LYS B 9324073 S SO4 Z 1

3.2202.1902.7383.3944.6852.7043.5434.7511.7032.4570.433-0.177-1.702-2.196-3.679-4.073-3.6780.2610.973-0.11417.414

-13.560-14.303-15.668-16.408-16.765-16.827-17.408-17.384-13.556-12.824-13.753-13.105-13.161-14.436-14.370-15.492-16.832-13.748-14.774-13.213-1.312

1.9442.6603.0701.9481.7510.831-0.0080.5263.8924.5324.2215.3765.2414.5854.2593.3063.8246.6906.6417.755-17.993

31.1334.6533.9535.5835.0935.0836.0335.9137.3536.8941.4145.1446.4947.9850.2850.9551.9045.8846.3347.7631.48

BBBBBBBBBBBBBBBBBBBBZ

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	4074 O1 SO4 Z 14075 O2 SO4 Z 14076 O3 SO4 Z 14077 O4 SO4 Z 14078 O HOH W 14079 O HOH W 24080 O HOH W 34081 O HOH W 44082 O HOH W 54083 O HOH W 64084 O HOH W 74085 O HOH W 84086 O HOH W 94087 O HOH W 104088 O HOH W 114089 O HOH W 124090 O HOH W 134091 O HOH W 144092 O HOH W 154093 O HOH W 164094 O HOH W 174095 O HOH W 184096 O HOH W 194097 O HOH W 204098 O HOH W 214099 O HOH W 224100 O HOH W 234101 O HOH W 244102 O HOH W 254103 O HOH W 264104 O HOH W 274105 0 HOH W 284106 O HOH W 294107 O HOH W 304108 O HOH W 314109 O HOH W 32	18.53017.42517.59316.1399.85122.9392.08314.08627.32813.33113.18632.97118.33212.89539.45826.01010.30733.794-7.54210.4819.0100.44220.1066.8583.11210.05728.3435.30212.929-4.5349.67613.82419.7837.51620.25020.825	-2.281-0.473-0.480-2.038-0.179-10.56229.100-2.560-10.8905.6411.399-11.715-4.869-0.329-17.312-12.90423.211-3.491-1.1495.4301.461-1.822-2.7585.22631.64315.524-13.7608.90328.59817.1923.409-6.363-1.49821.308-8.806-10.938	-17.932-16.787-19.187-18.06933.299-9.9815.3890.3151.33128.67447.6730.5055.47056.9197.769-3.99514.451-3.29846.17628.97331.39232.1266.202-11.17222.88934.676-2.95142.50820.59343.74322.8499.10123.16340.84018.170-8.107	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	35.1632.2931.6133.8714.7315.3820.4017.0718.7319.8613.9514.9418.4818.2130.2334.9124.9024.7117.5616.7620.1927.3522.1019.8622.7420.3927.7917.9723.8028.9214.9624.3321.5439.4622.7423.11	ZZZZWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

4110 O HOH W 334111 O HOH W 344112 O HOH W 354113 O HOH W 364114 O HOH W 374115 O HOH W 384116 O HOH W 394117 O HOH W 404118 O HOH W 414119 O HOH W 424120 0 HOH W 434121 O HOH W 444122 O HOH W 454123 O HOH W 464124 O HOH W 474125 O HOH W 484126 O HOH W 49

-1.5453.30540.48011.4939.120-1.682-11.08612.00214.51818.50014.0052.87319.79136.61717.99712.81835.741

-0.716-1.599-6.36020.8321.1973.28122.9157.533-13.45230.309-7.837-1.026-5.878-7.10116.70629.6472.637

48.08949.13212.39938.95021.41452.01335.681-1.688-19.07724.73826.71235.41922.089-5.19317.05030.3730.675

1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00

19.3834.0227.5638.7123.9822.2432.4230.6926.2537.6624.9335.4624.7427.2223.3534.9929.22

WWWWWWWWWWWWWWWWW

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	4127 O HOH W 504128 O HOH W 514129 O HOH W 524130 O HOH W 534131 O HOH W 544132 O HOH W 554133 O HOH W 564134 O HOH W 574135 O HOH W 584136 O HOH W 594137 O HOH W 604138 O HOH W 614139 O HOH W 624140 O HOH W 634141 O HOH W 644142 O HOH W 654143 O HOH W 664144 O HOH W 674145 O HOH W 684146 O HOH W 694147 O HOH W 704148 O HOH W 714149 O HOH W 724150 O HOH W 734151 O HOH W 744152 O HOH W 754153 O HOH W 764154 O HOH W 774155 O HOH W 784156 O HOH W 794157 O HOH W 804158 O HOH W 814159 O HOH W 824160 O HOH W 834161 O HOH W 844162 O HOH W 854163 O HOH W 864164 O HOH W 874165 O HOH W 884166 O HOH W 89	-0.698-0.52518.3798.72220.51012.649-8.042-11.4767.05621.35028.062-22.17122.43728.4741.6265.9557.54828.08414.81912.51223.58010.5652.06424.35213.534-3.75114.2498.34610.65929.30023.74426.341-5.1018.94822.42615.59022.98435.9037.4567.855	-9.67629.866-2.5160.7378.74320.28411.4723.549-16.459-22.31812.0994.15824.88113.733-6.96333.0073.51410.733-4.756-3.850-16.334-11.16613.16327.56511.6551.854-6.30720.512-27.801-5.21315.309-4.131-2.239-10.7438.856-6.464-28.399-1.7273.549-6.471	42.14221.57547.06927.14613.35636.35743.54843.258-15.10613.14316.97740.70026.55332.72738.73928.84524.48525.15810.90911.9125.829-16.05818.25620.77846.72353.2136.31813.638-3.102-7.94111.455-16.97921.1761.7643.4972.3577.05310.27931.58346.303	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	30.6719.5327.0431.0423.9316.9724.4625.2623.8034.0526.2928.1520.9330.2222.5842.6725.1932.1222.8830.2722.5223.7138.0129.0929.0524.5033.7129.9125.6627.8836.8437.3849.0525.5730.1220.2043.0924.3022.4230.69	WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW

ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM

4167 O HOH W 904168 O HOH W 914169 O HOH W 924170 O HOH W 934171 O HOH W 944172 O HOH W 954173 O HOH W 964174 O HOH W 974175 O HOH W 984176 O HOH W 994177 O HOH W 1004178 O HOH W 1014179 O HOH W 102

43.11423.6888.67121.06934.2354.3254.90517.85029.84521.8268.730-12.5109.974

-4.75418.33930.8309.8063.943-12.649-14.6650.612-26.7143.5905.195-0.56918.335

5.80428.24926.75042.79613.82542.8655.83151.901-0.53034.5586.12135.11415.716

1.001.001.001.001.001.001.001.001.001.001.001.001.00

31.4735.3325.2322.2229.9233.4930.2626.3032.2230.5431.9939.3530.38

WWWWWWWWWWWWW

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	4180 O HOH W 1034181 O HOH W 1044182 O HOH W 1054183 O HOH W 1064184 O HOH W 1074185 O HOH W 1084186 O HOH W 1094187 O HOH W 1104188 O HOH W 1114189 O HOH W 1124190 O HOH W 1134191 O HOH W 1144192 O HOH W 1154193 O HOH W 1164194 O HOH W 1174195 O HOH W 1184196 O HOH W 1194197 O HOH W 1204198 O HOH W 1214199 O HOH W 1224200 O HOH W 1234201 O HOH W 1244202 O HOH W 1254203 O HOH W 1264204 O HOH W 1274205 O HOH W 1284206 O HOH W 1294207 O HOH W 1304208 O HOH W 1314209 O HOH W 1324210 O HOH W 1334211 O HOH W 1344212 O HOH W 1354213 O HOH W 1364214 O HOH W 1374215 O HOH W 1384216 O HOH W 1394217 O HOH W 1404218 O HOH W 1414219 O HOH W 1424220 O HOH W 1434221 O HOH W 1444222 O HOH W 1454223 O HOH W 146	-20.72717.24512.20430.84931.2320.6169.9694.95124.2177.760-13.15014.4149.753-4.45731.0989.74815.53014.4083.06139.80137.37814.5764.1457.6829.84515.7396.71614.74421.90933.12023.28327.58123.5463.31617.36338.39314.92038.11826.38335.40511.40939.72517.0703.371	6.7803.77531.282-13.455-11.4240.64510.406-13.3480.1263.23910.92910.76012.6790.1095.12222.778-4.123-3.78616.521-19.133-1.40212.61016.09725.781-12.14110.99710.052-8.44524.767-12.6013.90113.334-8.108-6.6141.926-7.509-4.060-0.9015.3323.798-21.800-6.5966.8063.664	40.19827.75332.900-10.120-3.73730.18739.89636.81232.38027.48435.30549.02337.10225.63920.72939.57952.6346.24716.7851.48224.10244.48743.56513.0099.020-9.99644.7734.73216.946-1.941-16.58514.368-4.5941.95549.485-2.1532.4718.6672.5463.233-16.6977.64611.70629.494	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	31.2123.9547.2544.0534.0919.0241.2125.6442.2731.5637.3725.4037.4731.4332.1129.3829.5135.7525.9126.7239.7930.0834.7945.4829.4227.0920.6523.0031.2227.9140.8131.5838.5031.3428.7031.3631.7731.8634.8934.3835.8439.7334.4939.22	WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW

ATOMATOMATOMATOMATOMATOMATOMATOMATOM

4224 O HOH W 1474225 0 HOH W 1484226 0 HOH W 1494227 0 HOH W 1504228 0 HOH W 1514229 0 HOH W 1524230 0 HOH W 1534231 0 HOH W 1544232 O HOH W 155

13.40011.01235.66627.58724.90315.83328.43821.33212.772

6.01018.450-17.196-15.335-9.9208.08116.82129.602-9.868

35.12140.465-3.005-11.411-1.819-12.35721.39623.5423.678

1.001.001.001.001.001.001.001.001.00

36.3137.8033.5432.6337.5542.3744.9039.6736.84

WWWWWWWWW

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMAT0MATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMAT0M	4233 O HOH W 1564234 0 HOH W 1574235 0 HOH W 1584236 O HOH W 1594237 0 HOH W 1604238 0 HOH W 1614239 O HOH W 1624240 0 HOH W 1634241 0 HOH W 1644242 0 HOH W 1654243 O HOH W 1664244 O HOH W 1674245 0 HOH W 1684246 0 HOH W 1694247 O HOH W 1704248 0 HOH W 1714249 0 HOH W 1724250 0 HOH W 1734251 0 HOH W 1744252 O HOH W 1754253 O HOH W 1764254 0 HOH W 1774255 0 HOH W 1784256 0 HOH W 1794257 N1 989 C 7014258 C2 989 C 7014259 C3 989 C 7014260 C4 989 C 7014261 C5 989 C 7014262 C6 989 C 7014263 N7 989 C 7014264 C8 989 C 7014265 C12 989 C 7014266 C13 989 C 7014267 C14 989 C 7014268 C15 989 C 7014269 C16 989 C 7014270 C17 989 C 7014271 N18 989 C 7014272 C19 989 C 7014273 020 989 C 7014274 C21 989 C 7014275 C22 989 C 7014276 C26 989 C 7014277 S30 989 C 7014278 N1 989 D 7014279 C2 989 D 7014280 C3 989 D 701	16.96110.49928.32736.087-0.9940.69526.37315.148-3.288-1.62827.8977.73810.89910.63525.3434.2434.0737.80513.17015.2688.067-2.56420.5997.49312.95012.75111.42310.74011.63911.34511.13514.18713.74815.08816.10215.77214.41913.41916.76016.51515.20814.10812.91713.88817.84628.63927.63226.668	-7.68910.751-5.2374.55829.266-6.49821.75732.436-2.57326.47014.31217.4384.880-22.0382.0416.4 616.130-22.135-15.783-15.546-4.02926.998-7.598-14.25916.15515.34615.06115.69816.30517.03117.62016.78515.00014.71714.63314.70414.90115.08414.54714.41514.45214.96014.06216.41914.580-9.086-8.815-9.755	35.2 6016.433-10.8826.03 935.75629.58215.01121.98549.02037.06324.14339.14252.2403.45028.575-2.841-9.321-12.03310.76012.62350.60720.11044.0298.32329.63228.40028.35729.48930.27731.47132.43430.12727.36227.73226.75625.38824.98025.98424.45823.12622.72223.48323.10123.03922.1466.6567.7067.546	1.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.001.00	44.4234.3945.848.3435.8333.4643.1436.3437.6733.2835.5946.8232.8643.0243.3633.8637.8133.3440.1639.3541.2440.3835.3245.0725.5826.7525.9126.5324.8525.3828.1323.9026.0226.2727.9228.2026.8727.2230.2331.2631.2129.7028.2027.9628.3028.5729.3927.96	WWWWWWWWWWWWWWWWWWWWWWWWCCCCCCCCCCCCCCCCCCCCCDDD

ATOMATOMATOMATOMATOM

4281 C4 989 D 7014282 C5 989 D 7014283 C6 989 D 7014284 N7 989 D 7014285 C8 989 D 701

26.97428.12828.77529.31430.021

-10.590-10.194-10.812-11.293-8.594

6.3855.8384.7213.8266.590

1.001.001.001.001.00

28.4428.0029.0832.1527.50

DDDDD

表2(续)

-	#名称残基链Res#	X	Y	Z	OCC	B	SegID
-	#名称残基链Res#	X	Y	Z	OCC	B	SegID	ATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOMATOM	4286 C12 989 D 7014287 C13 989 D 7014288 C14 989 D 7014289 C15 989 D 7014290 C16 989 D 7014291 C17 989 D 7014292 N18 989 D 7014293 C19 989 D 7014294 O20 989 D 7014295 C21 989 D 7014296 C22 989 D 7014297 C26 989 D 7014298 S30 989 D 701	27.71428.29328.50028.07627.46127.28728.29327.90727.19126.99825.48527.81628.475	-7.844-6.561-5.693-6.071-7.340-8.212-5.221-5.501-6.652-7.721-8.011-8.917-4.462	8.8218.6269.72311.01811.22610.11712.07213.34813.55412.62612.65013.15114.528	1.001.001.001.001.001.001.001.001.001.001.001.001.00	29.6630.3332.1231.1531.1130.3933.7334.1433.1832.2132.1234.1034.00	DDDDDDDDDDDDD

Claims

1.结晶的蛋白质-配体复合体，其包含：

孕酮受体多肽；和

非甾族配体，其是孕酮受体多肽的激动剂或孕酮受体多肽的拮抗剂。

2.权利要求1的结晶的蛋白质-配体复合体，其中所述非甾族配体为孕酮受体多肽的激动剂。

3.权利要求1的结晶的蛋白质-配体复合体，其中所述非甾族配体为孕酮受体多肽的拮抗剂。

4.权利要求1-3中任一项的结晶的蛋白质-配体复合体，其中非甾族配体包含至少两个环。

5.权利要求4的结晶的蛋白质-配体复合体，其中所述至少两个环是稠合的。

6.权利要求5的结晶的蛋白质-配体复合体，其中所述稠合环包含至少一个环杂原子。

7.权利要求6的结晶的蛋白质-配体复合体，其中所述至少一个环杂原子选自N、O和S。

8.权利要求1-7中任一项的结晶的蛋白质-配体复合体，其中所述非甾族配体具有结构：

其中A、B和C代表环系统，B和C为稠合环，L为接头部分。

9.权利要求1-8中任一项的结晶的蛋白质-配体复合体，其中所述非甾族配体包含苯并_嗪衍生物。

10.权利要求9的结晶的蛋白质-配体复合体，其中所述苯并_嗪衍生物包含2位的氧代或硫代取代基。

11.权利要求9或10的结晶的蛋白质-配体复合体，其中苯并_嗪衍生物在苯并_嗪环的4位上或附近具有至少一个疏水取代基。

12.权利要求1的结晶的蛋白质-配体复合体，其中所述非甾族配体为tanaproget。

13.权利要求1-12中任一项的结晶的蛋白质-配体复合体，其中所述结晶的蛋白质-配体复合体具有空间群P2₁。

14.权利要求1-13中任一项的结晶的蛋白质-配体复合体，其中结晶的蛋白质-配体复合体的晶胞大小为a＝57.5_，b＝64.5_，c＝70.4_，且β＝95.8°。

15.权利要求1-14中任一项的结晶的蛋白质-配体复合体，其中所述非甾族配体结合于所述孕酮受体多肽。

16.权利要求1-15中任一项的结晶的蛋白质-配体复合体，其中所述孕酮受体多肽包含配体结合结构域。

17.权利要求16的结晶的蛋白质-配体复合体，其中所述非甾族配体结合于所述配体结合结构域。

18.权利要求1-17中任一项的结晶的蛋白质-配体复合体，其中所述孕酮受体多肽来自哺乳动物物种。

19.权利要求1-17中任一项的结晶的蛋白质-配体复合体，其中孕酮受体多肽来自非哺乳动物物种。

20.权利要求18的结晶的蛋白质-配体复合体，其中所述孕酮受体多肽来自人。

21.权利要求20的结晶的蛋白质-配体复合体，其中所述孕酮受体多肽包含SEQ ID NO：2的氨基酸序列。

22.权利要求1-21中任一项的结晶的蛋白质-配体复合体，其中所述复合体能够衍射X射线到至少约3.5_的分辨率。

23.权利要求1的结晶的蛋白质-配体复合体，其中所述复合体包括表2的结构坐标±不超过1.5_的α碳原子的均方根偏差。

24.权利要求1-22中任一项的结晶的蛋白质-配体复合体，其中所述非甾族配体与所述孕酮受体多肽的Gln725、Leu797、Asn719和Arg766的一个或多个相互作用。

25.包含权利要求1-24中任一项的复合体的组合物。

26.方法，其包括：

利用结合非甾族配体的孕酮受体多肽的三维模型，设计与孕酮受体多肽相互作用的物质，

其中所述非甾族配体为孕酮受体多肽的激动剂或孕酮受体多肽的拮抗剂。

27.权利要求26的方法，其中所述三维模型包括孕酮受体多肽的配体结合结构域。

28.权利要求26或27的方法，其中所述三维模型包括孕酮受体多肽原子的结构坐标。

29.权利要求28的方法，其中所述结构坐标为实验确定的坐标。

30.权利要求28或29的方法，其中所述原子包括孕酮受体多肽活性部位的原子。

31.权利要求30的方法，其中所述活性部位为配体结合结构域。

32.权利要求28的方法，其中所述结构坐标为根据表2，±不超过1.5_的α碳原子的均方根偏差。

33.权利要求28-32任一项的方法，其中所述三维模型包括非甾族配体的结构坐标。

34.权利要求33的方法，其还包括改变所述模型的非甾族配体。

35.权利要求34的方法，其中改变非甾族配体包括改变非甾族配体的结构坐标。

36.权利要求34的方法，其中改变非甾族配体包括改变非甾族配体的化学结构。

37.权利要求28-36任一项的方法，其中所述三维模型包括选自SEQID NO：2的氨基酸定义的孕酮受体多肽中氨基酸Gln725和Arg766的原子的原子结构坐标。

38.权利要求28-37任一项的方法，其中所述三维模型包括原子的结构坐标，所述原子选自SEQ ID NO：2的氨基酸定义的氨基酸Ile699、Ala701、Leu714、Leu715、Leu718、Asn719、Leu721、Gln725、Trp755、Met756、Met759、Val760、Leu763、Arg766、Ser767、Tyr777、Phe778、Ala779、Leu782、Phe794、Leu797、Lys798、Met801、Ile804、Leu887、His888、Tyr890、Cys891、Asn893、Thr894、Phe895、Ser898、Leu901、Val903、Phe905、Met909、Ile913和Leu917的原子组成的组的原子。

39.权利要求26-38任一项的方法，其还包括计算孕酮受体多肽的原子和所述物质的原子间的距离。

40.权利要求26-39任一项的方法，其还包括将所述物质与孕酮受体多肽间的预测的相互作用与非甾族配体与孕酮受体多肽间的相互作用进行比较。

41.权利要求26-40任一项的方法，其还包括提供含有孕酮受体多肽的组合物。

42.权利要求41的方法，其中所述孕酮受体多肽为晶体。

43.权利要求42的方法，其中所述组合物包括与孕酮受体多肽相互作用的物质。

44.权利要求43的方法，其还包括实验确定所述物质与孕酮受体多肽之间的相互作用。

45.权利要求44的方法，其还包括将所述物质与孕酮受体多肽间的相互作用与第二物质与孕酮受体多肽间的相互作用进行比较。

46.方法，其包括：

利用权利要求1-24任一项的复合体的三维结构进行合理的药物设计来选择物质；

将该物质与孕酮受体多肽接触；并

检测该物质结合孕酮受体多肽的能力。

47.权利要求46的方法，其中通过计算机建模选择物质。

48.权利要求46或47的方法，其还包括合成所述物质。

49.权利要求46-48任一项的方法，其还包括：

获取包含孕酮多肽受体和所述物质的补充晶体复合体；

确定该补充晶体复合体的三维结构；

利用补充晶体复合体的三维结构进行合理的药物设计来选择第二种物质；

将该第二种物质与孕酮多肽受体接触；并

检测该第二物质结合孕酮多肽受体的能力。

50.权利要求49的方法，其中通过计算机建模选择第二种物质。

51.权利要求49或50的方法，其还包括合成所述第二种物质。

52.方法，其包括

将多肽与非甾族配体接触以生长权利要求1-24任一项的复合体的晶体。

53.权利要求52的方法，其中所述方法包括使用悬滴蒸汽扩散法。

54.软件系统，其包括指令以使计算机系统：

接受与结合非甾族配体的孕酮受体多肽结构相关的信息，所述非甾族配体为孕酮受体多肽的激动剂或孕酮受体多肽的拮抗剂；

接受候选物质的相关信息；并

确定候选物质与孕酮受体多肽的结合特征，

其中结合特征的确定是基于孕酮受体多肽结构的相关信息和候选物质的相关信息。

55.权利要求54的软件系统，其中孕酮受体多肽结合非甾族配体的结构为晶体结构。

56.权利要求55的软件系统，其中晶体结构包含表2的结构坐标±不超过1.5_的α碳原子均方根偏差。

57.权利要求54-56任一项的软件系统，其还包括指令以使计算机系统：

应用数据库的信息，该信息与候选物质有关；并

鉴定数据库中能结合孕酮受体多肽的候选物质，

其中所述鉴定是基于孕酮受体多肽结构的相关信息和候选物质的相关信息。

58.权利要求57的软件系统，其还包括指令以使计算机系统对候选物质与孕酮受体多肽的结合特征建模。

59.位于计算机可读介质上的具有其上储存的大量指令的计算机程序，当由一个或多个处理器执行时，所述指令使该一个或多个处理器：

接受与候选物质相关的信息；并

确定候选物质与孕酮受体多肽的结合特征，

其中所述确定是基于孕酮受体多肽结构的相关信息和候选物质的相关信息。

60.方法，其包括：

接受与结合非甾族配体的孕酮受体多肽的结构相关的信息，所述非甾族配体为孕酮受体多肽的激动剂或孕酮受体多肽的拮抗剂；并

建立孕酮受体多肽与候选物质的结合特征的模型，

其中所述方法由软件系统实现。

61.权利要求60的方法，其还包括应用候选物质数据库中的信息鉴定能结合孕酮受体多肽的候选物质，

62.位于计算机可读介质上的具有其上储存的大量指令的计算机程序，当由一个或多个处理器执行时，所述指令使该一个或多个处理器：

建立孕酮受体多肽与候选物质的结合特征的模型。

63.权利要求62的计算机程序，其还包括指令以使所述一个或多个处理器：

应用数据库的信息，该信息与候选物质有关；并

鉴定数据库中能结合孕酮受体多肽的候选物质，

其中所述鉴定是基于孕酮受体多肽结构的相关信息。

64.权利要求63的计算机程序，其还包括指令以使一个或多个处理器建立候选物质与孕酮受体多肽的结合特征的模型。

65.软件系统，其包括指令以使计算机系统：

建立孕酮受体多肽与候选物质的结合特征的模型。