聚集蛋白聚糖酶结构专利检索-常温液态溶剂之溶液例如水溶液的单晶生长专利检索查询-专利查询网 (2024)

图1A是人Agg-1多肽(Agg-1-A1C2)片段的氨基酸序列(SEQID NO：1)，其包括催化结构域(氨基酸214-428)、解联蛋白样结构域(氨基 酸437-509)以及使该多肽更易于结晶的362位氨基酸的突变(Glu362Gln)。 362位的谷氨酰胺以粗体标出并加下划线。将FLAG标签(以粗体标出) 与该多肽的C端融合以便于纯化。
图1B是图1A所述突变体加入FLAG标签片段所对应的人Agg-1多 肽片段的野生型氨基酸序列(SEQIDNO：2)。该野生型序列包括催化结构 域(氨基酸214-428)和解联蛋白样结构域(氨基酸437-509)。362位的谷 氨酸以粗体标出并加下划线。
图2是展示Agg-1-A1C2多肽结构的带状图。还标出了钙原子和锌原 子。
图3是人Agg-2多肽片段的氨基酸序列(SEQIDNO：3)，其包括催化 结构域(氨基酸265-476)、解联蛋白样结构域(氨基酸486-556)以及血 小板反应蛋白样结构域(氨基酸557-628)。将strep标签与该多肽的C端 融合，以粗体标出。
图4是2-[4′-(4-异丁酰基-苯氧甲基)-联苯基-4-磺酰氨基]-3-甲基-丁酸 (化合物1)的化学结构。
图5是展示与抑制剂化合物1结合的人Agg-1-A1C2多肽结构的带状 图。结构螺旋标为“αA”至“αH”。结构片标为“βA”至“βK”。还标出了钙原 子和锌原子。
图6是展示Agg-1-A1C2/化合物1络合物的催化结构域结构的带状图。 Agg-1A1C2多肽中的二硫键以棍表示。
图7是巴马司他(batimastat)的化学结构。
图8是展示与抑制剂巴马司他结合的人Agg-2多肽(SEQIDNO：3)结 构的带状图。结构螺旋标为“αA”至“αH”。结构片标为“βA”至“βK”。还标 出了钙原子和锌原子。
图9是展示Agg-1-A1C2/化合物1络合物的解联蛋白样结构域结构的 带状图。Agg-1-A1C2多肽中的二硫键以棍表示。
图10是未结合配体的Agg-1-A1C2活性位点的电子密度图。
图11是未结合配体的Agg-1-A1C2以及Agg-1-A1C2/化合物1络合物 的活性位点结构的重叠。
图12是抑制剂化合物1的结构。标出了化合物1与Agg-1-A1C2多肽 之间的相互作用以及活性锌原子。S1和S1′代表连续的底物结合袋。
图13是巴马司他的结构。标出了巴马司他与人Agg-2多肽(SEQID NO：3)的氨基酸参加之间的相互作用以及活性位点的锌原子。S1、S2′、 S3′和S1′代表连续的底物结合袋。
各图中相同的参考标志代表相同的元件。
详细描述
一般而言，本发明涉及聚集蛋白聚糖酶多肽、聚集蛋白聚糖酶多肽/ 配体络合物、聚集蛋白聚糖酶多肽晶体、聚集蛋白聚糖酶多肽/配体络合物 晶体以及相关方法和软件系统。不限于任何理论地，相信聚集蛋白聚糖酶 多肽和/或聚集蛋白聚糖酶多肽/配体络合物的晶体结构可用于设计或鉴定 能与该聚集蛋白聚糖酶多肽相互作用的其他配体。
例如，Agg-1和Agg-2聚集蛋白聚糖酶可以切割聚集蛋白聚糖的 Glu373和Ala374之间，由这种切割得到的聚集蛋白聚糖片段主要可见于 骨关节炎和关节损伤患者的滑液中。因此，相信聚集蛋白聚糖酶抑制剂的 鉴定可用于治疗这些疾病。
示例性聚集蛋白聚糖酶多肽为人Agg-1多肽。图1A是人Agg-1多肽 (Agg-1-A1C2)片段的氨基酸序列(SEQIDNO：1)，其包括催化结构域 (氨基酸214-428)、解联蛋白样结构域(氨基酸437-509)以及使该多肽 更易于结晶的362位氨基酸的突变(Glu362Gln)。362位的谷氨酰胺以粗 体标出并加下划线。将FLAG标签(以粗体标出)与该多肽的C端融合以 便于纯化。图1B是图1A所述突变体FLAG标签片段所对应的人Agg-1 多肽片段的野生型氨基酸序列(SEQIDNO：2)。该野生型序列包括催化结 构域(氨基酸214-428)和解联蛋白样结构域(氨基酸437-509)。362位的 野生型谷氨酸以粗体标出并加下划线。图2是展示Agg-1-A1C2多肽结构 的带状图(还标出了钙原子和锌原子)。Agg-1-A1C2多肽晶体结构的坐标 在下文表4提供。
另一示例性聚集蛋白聚糖酶多肽为人Agg-2多肽。图3是人Agg-2多 肽片段的氨基酸序列(SEQIDNO：3)，其包括催化结构域(氨基酸 265-476)、解联蛋白样结构域(氨基酸486-556)以及血小板反应蛋白样结 构域(氨基酸557-628)。
示例性聚集蛋白聚糖酶多肽/配体络合物为与聚集蛋白聚糖酶抑制剂 2-[4′-(4-异丁酰基-苯氧甲基)-联苯基-4-磺酰氨基]-3-甲基-丁酸(“化合物 1”)结合的人Agg-1多肽。图4显示化合物1的结构，图5是展示与抑制 剂化合物1结合的人Agg-1-A1C2多肽结构的带状图。结构螺旋标为“αA” 至“αH”，结构片标为“βA”至“βK”。还标出了钙原子和锌原子。图6是展 示Agg-1-A1C2/化合物1络合物的催化结构域结构的带状图。Agg-1A1C2 多肽中的二硫键以棍表示。人Agg-1多肽/化合物1络合物晶体结构的坐标 在下文表5中提供。
另一示例性聚集蛋白聚糖酶多肽/配体络合物为与金属蛋白酶抑制剂 巴马司他结合的人Agg2多肽。图7显示巴马司他的结构，图8是展示与 抑制剂巴马司他结合的人Agg-2多肽(SEQIDNO：3)结构的带状图。结构 螺旋标为“αA”至“αH”。结构片标为“βA”至“βK”。还标出了钙原子和锌原 子。图9是展示Agg-1-A1C2/化合物1络合物的解联蛋白样结构域结构的 带状图。Agg-1A1C2多肽中的二硫键以棍表示。人Agg-2多肽/巴马司他 络合物晶体结构的坐标在下文表6中提供。
为了确定聚集蛋白聚糖酶如Agg-1或Agg-2的结构，可以如下述制备 并结晶人Agg-1多肽或人Agg-2多肽。一般而言，可以按照需要制备人 Agg-1多肽或人Agg-2多肽。例如，在一些实施方案中，从DNA质粒表达 人Agg-1多肽。该表达可由启动子如诱导型启动子驱动。人Agg-1多肽可 以与适当的标签表达为融合蛋白，所述标签为例如谷胱甘肽-S-转移酶 (GST)、myc、HA、六组氨酸、Strep或FLAG标签。标签可有利于从细 胞中分离人Agg-1多肽，例如从细菌细胞或哺乳动物细胞系中分离。例如， 可以在中国仓鼠卵巢(CHO)细胞中表达并分离人Agg-1多肽。融合蛋白 可以在设计到该融合蛋白中的蛋白酶位点处进行切割，例如在该多肽与标 签之间的融合位点处或附近。当需要人Agg-1多肽与配体(如化合物1) 之间形成络合物时，可以在切割和纯化后使人Agg-1多肽接触配体。例如， 可在纯化前(例如切割多肽标签前)将人Agg-1多肽与化合物1混合，或 者可在纯化后将人Agg-1多肽与化合物1混合。在一些实施方案中，可以 在纯化前将化合物1与人Agg-1多肽混合，并在纯化后再次混合。
所述方法还可用于表达和纯化人Agg-2多肽。可在纯化前、纯化后或 者在纯化前和纯化后均将配体如巴马司他与人Agg-2多肽混合。
可将人Agg-1多肽或人Agg-2多肽置于溶液中，以用于收集光谱数据、 NMR数据或生长晶体。例如，人Agg-1多肽或人Agg-2多肽可在盐(如 钠盐)、聚合物(如聚乙二醇(PEG))和/或有机溶剂存在下结晶。可以通 过多种方法生长晶体，例如沉滴或悬滴蒸汽扩散。一般而言，结晶可在约 4℃至约60℃的温度下进行(如约4℃至约45℃，如约4℃、约15℃、约 18℃、约20℃、约25℃、约30℃、约32℃、约35℃、约37℃)。
在某些实施方案中，可以在溶液中组合人Agg-1多肽与化合物1或者 人Agg-2多肽与巴马司他，以用于收集人Agg-1多肽/化合物1络合物或人 Agg-2多肽/巴马司他络合物的光谱数据，收集任一这两种络合物的NMR 数据，或者如上述生长任一这两种络合物的晶体。
一般而言，人Agg-1多肽或人Agg-2多肽的晶体能以约3.5或更小 的分辨率衍射X射线(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或更小或者约1.4或更小)。在一些实施方案中， 人Agg-1多肽或人Agg-2多肽的晶体能以约1.7至约3.0的分辨率衍 射X射线(如人Agg-1多肽的晶体能以约2.0至约2.8衍射X射线)。
一般而言，与化合物1结合的人Agg-1多肽或者与巴马司他结合的人 Agg-2多肽的晶体能以约3.5或更小的分辨率衍射X射线(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 或者约1.4或更小)。在一些实施方案中，与化合物1结合的人Agg-1多 肽或者与巴马司他结合的人Agg-2多肽的晶体能以约1.7至约3.0的分 辨率衍射X射线(例如，与化合物1结合的人Agg-1多肽的晶体能以约 2.8衍射X射线，与巴马司他结合的人Agg-2多肽能以约2.9衍射X 射线)。
在某些实施方案中，人Agg-1多肽的晶体属于晶胞参数a＝128.28 b＝83.63c＝150.16β＝112.409°的空间群P21。在另一些实施方案中，与 化合物1结合的人Agg-1多肽的晶体属于晶胞参数a＝82.07b＝83.96 c＝98.95β＝89.9°的空间群P21。在另一些实施方案中，与巴马司他结合的 人Agg-2多肽的晶体属于晶胞参数a＝93.64b＝93.64c＝92.59γ＝120° 的空间群P31。空间群指晶体的总体对称性，并包括点对称和空间对称。 在某些实施方案中，人Agg-1多肽的晶体可在不对称单位中含有8个人 Agg-1多肽分子，与化合物1结合的人Agg-1多肽的晶体可在不对称单位 中含有4个络合物分子，或者与巴马司他结合的人Agg-2多肽的晶体可在 不对称单位中含有两个络合物分子。不对称单位是可用来通过空间群的对 称操作而从其产生晶体结构的最小单位。晶体一般由不对称单位的空间群 对称操作所定义的基序以及该基序在晶格中的平移组成。
可以通过如X射线衍射来获得描述晶体的结构数据。X射线衍射数据 可通过多种来源、X射线波长和检测器来收集。在一些实施方案中，可使 用旋转阳极和同步加速器源(如AdvancedLightSource(ALS)，Berkeley， California或者AdvancedPhotonSource(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射线的波长为约0.5 至约1.6(例如约0.7约0.9约1.0约1.1约1.3约1.4 约1.5或约1.6)。在一些实施方案中，可使用面积检测器和/或电 荷耦合摄像装置(CCD)作为检测器。
人Agg-1多肽或人Agg-2多肽，或者与化合物1结合的人Agg-1多肽 或与巴马司他结合的人Agg-2多肽的络合物的晶体的X射线衍射数据可用 于获得该络合物中原子的结构坐标。结构坐标是描述原子在三维空间中相 对于络合物中其他原子的位置的笛卡尔坐标。例如，表4中列出的结构坐 标是结晶人Agg-1多肽的结构坐标。表5和6中列出的结构坐标分别是与 化合物1结合的人Agg-1多肽以及与巴马司他结合的人Agg-2多肽的结晶 络合物的结构坐标。表4的结构坐标描述人Agg-1多肽原子间彼此的相对 位置，表5的结构坐标描述当人Agg-1多肽与化合物1结合时人Agg-1多 肽原子间彼此的相对位置。表5的结构坐标还描述人Agg-1多肽中的原子 相对于化合物1中原子的位置，以及化合物1中的原子彼此的相对位置。 表6的结构坐标描述当人Agg-2多肽与巴马司他结合时人Agg-2多肽中原 子彼此的相对位置、人Agg-2多肽中的原子相对于巴马司他中原子的位置 以及巴马司他中原子彼此的相对位置。可通过数学操作改变结构坐标，如 通过倒转或加上或减去整数。同样地，结构坐标是相对坐标。例如，描述 人Agg-1多肽、或与化合物1结合的人Agg-1多肽或者与巴马司他结合的 人Agg-2多肽中原子位置的结构坐标并不分别通过表4、5和6的实际x、 y和z坐标来具体限定。
人Agg-1多肽的结构坐标可用于推出对该多肽或该多肽片段的展示。 此外，与化合物1结合的人Agg-1多肽或与巴马司他结合的人Agg-2多肽 的络合物的结构坐标可用于推出对该络合物、该络合物的片段、人Agg-1 多肽或人Agg-2多肽或者人Agg-1多肽或人Agg-2多肽的片段的展示(如 二维展示或三维展示)。这样的展示可用于多种应用，包括如该多肽活性位 点的显示、鉴定和表征。在某些实施方案中，三维展示可包括表4或5的 人Agg-1多肽结构坐标±不超过约1.5(例如不超过约1.0不超过约0.5 )的氨基酸α碳原子均方根(rms)差。在某些其他实施方案中，三维展 示可包括表6的人Agg-2多肽结构坐标。
RMS差是离平均值的差的平方的算术平均值的平方根，是表示与结构 坐标的偏差或变异的一种方法。氨基酸的保守性取代(见下文的讨论)可 得到结构坐标在一定rms差之内的分子展示。例如，由于保守性氨基酸取 代而彼此区别的两种多肽分子模型可具有一定rms差之内的主链原子坐 标，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(Cα或CA)原子、羧基碳(C)原子和酰胺氮(N)原子。
有多种软件程序可以图像展示一组结构坐标，以获得人Agg-1多肽、 与化合物1结合的人Agg-1多肽或者与巴马司他结合的人Agg-2多肽的络 合物或者这些络合物片段的展示。一般而言，这样的展示应准确反应(相 对和/或绝对)结构坐标或者来自结构坐标的信息，例如特征之间的距离或 角度。在一些实施方案中，所述展示为二维图，例如立体二维图。在某些 实施方案中，所述展示为交互式二维展示，如交互式立体二维展示。交互 式二维展示可以是例如可旋转以显示多肽、多肽片段、络合物和/或络合物 片段的不同面的计算机展示。在一些实施方案中，所述展示为三维展示。 例如，三维模型可以是分子结构的物理模型(如球棍模型)。作为另一实例， 三维展示可以是分子结构的图像展示(如计算机显示器上呈现的图或图 形)。当二维展示反应三维信息时(例如通过使用透视、投影或用距观察者 较近的特征遮挡距观察者较远的特征)，二维图像展示(如图)可对应于三 维展示。在一些实施方案中，展示可以在多于一个水平上模拟。例如，当 三维展示包括多肽(如人Agg-1多肽或人Agg-2多肽)或络合物(如与化 合物1结合的人Agg-1多肽或与巴马司他结合的人Agg-2多肽的络合物) 时，该多肽可以在一个或多个不同的结构水平上进行展示，如一级(氨基 酸序列)、二级(如α螺旋和β-折叠)、三级(总体折叠)和四级(寡聚化 状态)结构。展示可包括不同的细节水平。例如，展示可包括蛋白质二级 结构特征的相对位置，而不指明原子位置。更详细的展示可包括如原子的 位置。
在一些实施方案中，展示可包括除人Agg-1多肽、与化合物1结合的 人Agg-1多肽或者与巴马司他结合的人Agg-2多肽的络合物中的原子结构 坐标以外的信息。例如，展示可提供关于溶剂可及表面的形状、模型中原 子的范德瓦尔半径以及溶剂(如水)范德瓦尔半径的信息。可得自展示的 其他特征包括如静电势、大分子结构中空隙或口袋的位置以及氢键和盐桥 的位置。
与人Agg-1多肽或人Agg-2多肽相互作用(如结合)的物质可通过以 下方法来鉴定或设计，所述方法包括使用任一多肽或任一多肽片段或者与 化合物1结合的人Agg-1多肽或与巴马司他结合的人Agg-2多肽的络合物 或者任一这些络合物片段的展示。示例性展示类型包括上文讨论的展示。 在一些实施方案中，所述展示可以是类似多肽、多肽片段、络合物或络合 物片段。与该展示相互作用的候选物质可以通过用该展示进行该候选物质 的计算机拟合分析来进行设计或鉴定。通常，物质是分子。物质的实例包 括多肽、核酸(包括DNA或RNA)、类固醇和非甾类有机化合物。与多 肽(如人Agg-1多肽或人Agg-2多肽)相互作用的物质可与该多肽瞬时或 稳定地相互作用。该相互作用可通过任何本文指出的力来介导，包括如氢 键、静电力、疏水相互作用和范德瓦尔相互作用。
如上文所述，X射线晶体学可用于获得与化合物1结合的人Agg-1多 肽或与巴马司他结合的人Agg-2多肽的结构坐标。然而，这些结构坐标可 使用其他技术(包括NMR)技术获得。其他结构信息可得自光谱技术(如 旋光色散(ORD)、圆二色性(CD))、同源性建模和计算机方法(如可包 括来自分子力学的数据的计算机方法、包括来自动力学测定的数据的计算 机方法)。
在一些实施方案中，X射线衍射数据可用于构建人Agg-1多肽、与化 合物1结合的人Agg-1多肽或与巴马司他结合的人Agg-2多肽的络合物或 者所述多肽片段或所述络合物片段的电子密度图，该电子密度图可用于得 出人Agg-1多肽、与化合物1结合的人Agg-1多肽或与巴马司他结合的人 Agg-2多肽的络合物或者所述多肽或任一所述络合物的片段的展示(如二 维展示、三维展示)。产生电子密度图一般包括使用关于X射线散射相的 信息。可以从例如衍射数据或从补充衍射实验中提取相信息，以完成电子 密度图的构建。从X射线衍射数据中计算相的方法包括如多波长反常色散 (MAD)、多重同晶置换(MIR)、具有反常色散的多重同晶置换(MIRAS)、 带有反常色散的单重同晶置换(SIRAS)、倒易空间溶剂扁平化、分子置换 或其任何组合。这些方法通过对天然蛋白质进行同晶结构修饰来产生相信 息，例如通过包括重原子或改变已有重原子的散射强度，接着对天然蛋白 质和每种修饰情况测量衍射幅度。如果额外重原子的位置或其散射强度的 改变已知，则可以通过解一组同时的相方程来确定每种衍射X射线的相。 重原子位点的位置可使用计算机程序(如SHELXS(Sheldrick，Institut Anorg.Chemie，Germany))鉴定，衍射数据可使用计算机程序 (如MOSFLM、SCALA、SOLOMON和SHARP)处理(“TheCCP4Suite： ProgramsforProteinCrystallography，”ActaCrystallogr.Sect.D， 54：905-921，1997；deLaFortelle和Brigogne，Meth.Enzym.276：472-494， 1997)。例如，可使用硒代甲硫氨酸取代的蛋白质的晶体通过MAD来确定 结晶的与化合物1结合的人Agg-1多肽的X射线散射相。为了产生硒代甲 硫氨酸取代的蛋白质，可以在硒代甲硫氨酸存在下培养表达人Agg-1核酸 的哺乳动物细胞。纯化硒代甲硫氨酸取代的蛋白质、使之接触化合物1并 通过标准方法(如悬滴技术)结晶该络合物。接着可将使用通过MAD从 天然及硒代甲硫氨酸取代的蛋白质(均与化合物1络合)获得的相用于产 生该络合物的电子密度图。
可通过将多肽或络合物(如含有与配体结合的多肽的络合物)的三维 模型与该电子密度图进行比对来将该电子密度图用于产生多肽、络合物或 者多肽或络合物片段的展示。例如，可将对应于人Agg-1多肽的电子密度 图与通过同晶置换法产生的对应于人Agg-1多肽/化合物1络合物的电子密 度图进行比对。可将人Agg-2多肽/巴马司他络合物与对应于与化合物1络 合的人Agg-1多肽的电子密度图进行比对。
该比对过程得到比较模型，其显示计算的电子密度图与先前已知多肽 或先前已知络合物模型的差异程度。接着将该比较模型精化一个或多个循 环(例如2个循环、3个循环、4个循环、5个循环、6个循环、7个循环、 8个循环、9个循环、10个循环)，以产生与该电子密度图更好的匹配。可 以使用软件程序如CNS(Brunger等，ActaCrystallogr.D54：905-921，1998) 来精化模型。比较模型中的匹配质量可通过如Rwork或Rfree值来衡量。较 小的Rwork或Rfree值一般表示更好的匹配。可以调整比较模型中的错排， 以提供改进的比较模型和较低的Rwork或Rfree值。适当时，可基于人Agg-1 多肽、人Agg-2多肽、化合物1、巴马司他、人Agg-1多肽/化合物1络合 物或人Agg-2多肽/巴马司他络合物的相关信息(如序列信息)来进行调整。 例如，在使用先前已知的与配体结合的多肽(如与化合物1结合的人Agg-1 多肽)的络合物模型的实施方案中，调整可包括用不同的配体(如巴马司 他)替换该络合物中的化合物1。作为另一实例，在某些实施方案中，调 整可包括用不同的聚集蛋白聚糖酶(如人Agg-2多肽)中相应位点的氨基 酸替换先前已知多肽(如人Agg-1多肽)中的氨基酸。当对改良的比较模 型的调整满足与电子密度图的最佳匹配时，得到的模型就是确定用于描述 产生X射线数据的多肽或络合物的模型。这些处理的方法公开于例如 Carter和Sweet编辑，″MacromolecularCrystallography″inMethodsin Enzymology，277卷，B部分，NewYork：AcademicPress，1997以及其中的 文章，例如Jones和Kjeldgaard，“Electron-DensityMapInterpretation，” 173页以及Kleywegt和Jones，“ModelBuildingandRefinementPractice，” 208页。
上文讨论的是通过将先前已知的多肽或先前已知的络合物的三维模型 与新计算的多肽或络合物晶体相应电子密度图进行比对来产生该络合物展 示的方法。在这一建模过程中可以使用的一种调整可包括用化合物1或巴 马司他替换先前已知络合物展示中的化合物。
可对机器(如计算机)在内存中编程，其中使用人Agg-1多肽，或者 与化合物1结合的人Agg-1多肽或与巴马司他结合的人Agg-2多肽的络合 物的结构坐标，以及能在与该机器相连的显示器上产生该结构坐标的图像 展示的程序。作为替代或补充，可以设计和/或利用软件系统来接受和存储 结构坐标。该软件系统能够产生结构坐标的图像展示。该软件系统还能够 访问外部数据库，以鉴定具有与化合物1或巴马司他相似结构特征的化合 物，和/或鉴定一种或多种候选物质，所述候选物质具有可以使该候选物质 可能与人Agg-1多肽或人Agg-2多肽相互作用的特征。
具有包含结构数据的内存或包含这些数据的软件系统的机器能有助于 推理性设计或选择人Agg-1多肽激动剂、人Agg-1多肽拮抗剂、人Agg-2 多肽激动剂或人Agg-2多肽拮抗剂。例如，这样的机器或软件系统可有助 于评估物质对与化合物1结合的人Agg-1多肽或与巴马司他结合的人 Agg-2多肽的络合物的结合能力，或者可有助于对通过与人Agg-1多肽或 人Agg-2多肽的结构或序列同源性相关的化合物或蛋白质建模。本文所使 用的激动剂指增强人Agg-1多肽或人Agg-2多肽的至少一种活性的化合 物。拮抗剂指抑制或抵消人Agg-1多肽或人Agg-2多肽的至少一种活性的 化合物。例如，化合物(如化合物1或巴马司他)可通过以下来发挥人Agg-1 多肽或人Agg-2多肽拮抗剂的功能：例如降低人Agg-1多肽或人Agg-2多 肽的聚集蛋白聚糖切割率，或者抑制人Agg-1多肽或人Agg-2多肽与聚集 蛋白聚糖的相互作用，从而抑制聚集蛋白聚糖切割。
该机器可产生与化合物1结合的人Agg-1多肽或与巴马司他结合的人 Agg-2多肽的络合物或任一络合物的片段的展示(如二维展示、三维展示)。 例如，软件系统能使该机器产生这样的信息。该机器可包括机器可读数据 存储介质，其包括有机器可读数据编码的数据存储材料。机器可读数据可 包括与化合物1结合的人Agg-1多肽或与巴马司他结合的人Agg-2多肽的 络合物或任一络合物的片段中原子的结构坐标。机器可读存储介质(如数 据存储材料)包括如常规计算机硬盘驱动器、软盘、DAT磁带、CD-ROM、 DVD和可用于机器(如计算机)的其他磁性、磁光、光和其他介质。该机 器还可具有用于存储处理机器可读数据的指令的工作内存以及与该工作内 存和机器可读数据存储介质耦联的中央处理器(CPU)，用于将机器可读 数据处理成所需的三维展示。显示器可以与CPU相连，从而使用者可以 看到该三维展示。因此，当与已编程了的具有使用数据的指令的机器(如 装入了一个或多个本文所述类型的程序的计算机)一起使用时，该机器能 够显示任何本文所述多肽、多肽片段、络合物或络合物片段的图像展示(如 二维图像展示、三维图像展示)。
显示器(如计算机显示器)能显示以下分子的展示：人Agg-1多肽或 人Agg-2多肽、与化合物1结合的人Agg-1多肽的络合物或与巴马司他结 合的人Agg-2多肽的络合物，或者人Agg-1多肽或人Agg-2多肽的片段或 者任一络合物的片段。使用者可以检查该展示，并使用得自该展示的信息 产生与配体结合的人Agg-1多肽或多肽片段或其络合物或片段的模型，其 中包括除化合物1或巴马司他以外的物质。该模型可通过如改变已有的人 Agg-1多肽、人Agg-多肽/化合物1络合物或人Agg-2多肽/巴马司他络合 物的展示来产生。任选地，使用者可将物质的三维模型重叠在人Agg-1多 肽或与化合物1结合的人Agg-1多肽或与巴马司他结合的人Agg-2多肽的 展示上。该物质可以是人Agg-1多肽或人Agg-2多肽的激动剂(如候选激 动剂)或者人Agg-1多肽或人Agg-2多肽的拮抗剂(如候选拮抗剂)。在 一些实施方案中，该物质可以是已知的化合物或已知化合物的片段。在某 些实施方案中，该物质可以是先前已知的化合物或先前已知化合物的片段。
可以期望该物质具有与活性位点的形状互补的形状。该物质的原子与 人Agg-1多肽或人Agg-2多肽的原子之间可具有优选的距离或距离范围。 比优选距离更长的距离可能与物质和活性位点(如人Agg-1多肽或人Agg-2 多肽的活性位点)之间的弱相互作用有关。比优选距离更短的距离可能与 能减弱物质与多肽间相互作用的排斥力有关。当原子间的距离过短时能发 生空间位阻。空间位阻在两原子之间不合理地接近时产生，例如当两原子 分开的距离小于其范德瓦尔半径之和时。如果存在空间位阻，使用者可调 整物质相对于人Agg-1多肽或人Agg-2多肽的位置(如使该物质刚体平移 或旋转)，直至消除空间位阻。使用者可调整物质的构象或人Agg-1多肽 或人Agg-2多肽在物质附近的构象，以消除空间位阻。还可以通过改变物 质结构来除去空间位阻，例如通过将“大基团(bulkygroup)”如芳环变 成较小的基团如甲基或羟基，或者通过将刚性基团变成能适应不产生空间 位阻的构象的柔性基团。静电力也能影响物质与配体结合结构域之间的相 互作用。例如，静电特性可与能削弱物质与人Agg-1多肽或人Agg-2多肽 之间相互作用的排斥力相关。静电排斥可通过改变物质的电荷来消除，例 如用中性基团取代带正电的基团。
可以在多肽/物质模型中分别评估影响化合物1或巴马司他与人Agg-1 多肽或人Agg-2多肽之间结合强度的力。这些可包括如氢键、静电力、疏 水相互作用、范德瓦尔相互作用、偶极-偶极相互作用、π-堆积力和阳离子 -π相互作用。使用者可以目测评估这些力，例如注意以适于形成氢键的距 离和角度排列的氢键供体/受体对。基于该评估，使用者可改变模型，以发 现人Agg-1多肽或人Agg-2多肽与物质间更有利的相互作用。改变模型可 以包括改变多肽的三维结构而不改变其化学结构，例如改变氨基酸侧链的 构象或主链二面角。改变模型可包括改变物质的位置或构象，如上文所述。 改变模型还可包括改变物质的化学结构，例如通过替换、添加或除去基团。 例如，如果人Agg-1多肽或人Agg-2多肽上的氢键供体位于物质上的氢键 供体附近，则使用者可用氢键受体替换物质上的氢键供体。
可以调整物质与人Agg-1多肽或人Agg-2多肽的相对位置或其构象， 以发现特定物质与人Agg-1多肽或人Agg-2多肽最佳的结合几何结构。最 佳的结合几何结构的特征为例如有利的氢键距离和角度、最大的静电吸引、 最小的静电排斥、使疏水部分与水性环境隔离以及无空间位阻。最佳的结 合几何结构可在一类可能的人Agg-1多肽/物质络合物或人Agg-2多肽/物 质络合物的几何结构群中具有最低的计算能量。最佳的几何结构可通过如 分子力学或分子动力学计算来确定。
可以产生具有不同结合物质的一系列人Agg-1多肽，或与化合物1结 合的人Agg-1多肽络合物或与巴马司他结合的人Agg-2多肽络合物的展 示。可以对每种展示计算分数。分数可描述如人Agg-1多肽或人Agg-2多 肽与物质间的预计相互作用强度。分数可反应上述影响结合强度的因素之 一。分数可以是反应一种以上因素的合计分数。不同的物质可以按照其分 数排序。
设计物质的步骤可以自动化方式由机器实施。例如，可将人Agg-1多 肽或人Agg-2多肽的展示与候选物质的展示一起编程在机器中。机器能找 出每种候选物质与活性位点的最佳结合几何结构，并计算分数以确定该系 列中哪种物质可能与人Agg-1多肽或人Agg-2多肽的相互作用最强。
可以设计和/或应用软件系统以便于进行这些步骤。用于产生展示或进 行拟合分析的软件系统(如计算机程序)包括如MCSS、Ludi、QUANTA、 InsightII、Cerius2、CHARMm和Modeler，来自美国阿赛乐公司(Accelrys， Inc.)(SanDiego，CA)；SYBYL、Unity、FleXX和LEAPFROG，来自莱 伯丝公司(TRIPOS，Inc.)(St.Louis，MO)；AUTODOCK(美国斯克利普 斯研究院(ScrippsResearchInstitute)，LaJolla，CA)；GRID(牛津大学 (OxfordUniversity)，Oxford，UK)；DOCK(加州大学(Universityof California)，SanFrancisco，CA)以及Flo+和Flo99(利斯特软件公司 (Thistlesoft)，MorrisTownship，NJ)。其他有用的程序包括ROCS、ZAP、 FRED、Vida和Szybki，来自欧喷爱科技软件公司(OpeneyeScientific Software)(SantaFe，NM)；Maestro、Macromodel和Glide，来自薛定谔 LLC公司(Schrodinger，LLC)(Portland，OR)；MOE(化学计算研究算 (ChemicalComputingGroup)，Montreal，Quebec)、Allegrow(波士顿 DeNovo公司(BostonDeNovo)，Boston，MA)、CNS(Brunger等，Acta Crystall.Sect.D54：905-921，1997)和GOLD(Jones等，J.Mol.Biol. 245：43-53，1995)。也可以用结构坐标来使人Agg-1多肽，或者与化合物1 结合的人Agg-1多肽或与巴马司他结合的人Agg-2多肽的络合物的三维结 构可见，其中使用MOLSCRIPT、RASTER3D或PYMOL(Kraulis，J.Appl. Crystallogr.24：946-950，1991；Bacon和Anderson，J.Mol.Graph.6： 219-220，1998；DeLano，ThePYMOLMolecularGraphicsSystem(2002) DeLanoScientific，SanCarlos，CA)。
所述物质例如可以通过筛选适当的数据库来选择，可以与适当的软件 系统结合通过分析人Agg-1多肽或人Agg-2多肽的空间构象和电荷势来从 头设计，和/或可以使用其他聚集蛋白聚糖酶或其他金属蛋白酶的已知配体 的特征来设计。该方法可用于设计或选择人Agg-1多肽或人Agg-2多肽的 激动剂或拮抗剂。可以设计和/或应用软件系统以便于进行数据库检索和/ 或物质选择和设计。
一旦设计或鉴定了物质，就可以获得或合成它，并进一步评估其对人 Agg-1多肽或人Agg-2多肽活性的影响。例如，可以通过使物质接触人 Agg-1多肽或人Agg-2多肽并测量该物质对多肽活性的影响来评估该物质。 用于评估物质的方法可包括体外或体内进行的活性测定。例如体外进行的 活性测定可以是基于荧光的测定。可以通过其抑制荧光肽底物切割的能力 来评估物质，所述荧光肽底物为例如Abz-TEGARGSVI-Dap(Dnp)(Abz：o- 氨基苯甲酰基；Dnp：2，4二硝基苯基)(安纳斯百克公司(Anaspec，Inc.)， SanJose，California)。肽序列TEGARGSVI是基于骨关节炎中聚集蛋白聚 糖的Glu373-Ala374切割位点的氨基酸序列。可将候选化合物与纯化的人 Agg-1多肽预孵育10分钟，接着可在25℃至37℃(一般为30℃)的温度 范围下向该组合中加入肽底物。Glu-Ala键的切割使荧光团解除了内猝灭。 这在40分钟的时间中导致λex340nm和λex420nm处所监测荧光的提高。 将每种底物浓度的起始速率(v)与以下方程拟合：
V＝Vmax·Sh/(S0.5)h+Sh)
其中h是Hill常数，S0.5是Vmax一半时的底物浓度。将抑制剂存在下 残余活性的百分比作为抑制剂浓度的函数作图，通过将数据与以下方程拟 合来测定IC50值：
％活性＝100IC50/(Io+IC50)
其中Io为抑制剂起始浓度。
活性测定可以是体内测定如基于细胞的测定。基于细胞的测定可包括 监测候选物质对聚集蛋白聚糖切割的影响。这些用于抑制剂的测定可包括 使抑制剂接触表达人Agg-1多肽和聚集蛋白聚糖的细胞，接着测量聚集蛋 白聚糖切割，例如检测和测量由该聚集蛋白聚糖酶敏感位点的切割所产生 的聚集蛋白聚糖片段。聚集蛋白聚糖片段可通过标准蛋白质检测技术如免 疫组织化学分析法来检测。
根据物质对人Agg-1多肽或人Agg-2多肽的作用，该物质可以作用为 人Agg-1多肽活性或人Agg-2多肽活性的激动剂或拮抗剂。例如，激动剂 可提高聚集蛋白聚糖切割率或提高人Agg-1多肽或人Agg-2多肽与聚集蛋 白聚糖的结合亲和力。相反，拮抗剂可降低聚集蛋白聚糖切割率或降低人 Agg-1多肽或人Agg-2多肽与聚集蛋白聚糖的结合亲和力。可在聚集蛋白 聚糖底物存在下将物质与人Agg-1多肽或人Agg-2多肽接触，以测定该物 质是否抑制人Agg-1多肽或人Agg-2多肽与该聚集蛋白聚糖底物的结合。 可以生长含有与所鉴定物质结合的人Agg-1多肽或人Agg-2多肽的晶体， 并通过X射线晶体学确定结构。可以基于第一种物质与人Agg-1多肽或人 Agg-2多肽的相互作用设计或鉴定另一种物质。
多种分子分析和推理性药物设计技术进一步公开于例如U.S.专利号 No.5,834,228、5,939,528和5,856,116以及PCT申请号No. PCT/US98/16879，其公开为WO99/09148。
尽管描述了某些实施方案，但其他实施方案也在预想中。
例如，尽管描述了涉及人Agg-1多肽、与化合物1结合的人Agg-1多 肽以及与巴马司他结合的人Agg-2多肽的实施方案，但本文的描述更一般 地涉及任何聚集蛋白聚糖酶和任何配体。
聚集蛋白聚糖酶多肽可以是全长的成熟多肽，包括聚集蛋白聚糖酶多 肽的任何同种型的全长氨基酸序列。同种型是一级结构不同的若干蛋白质 多种形式中的任一种。
聚集蛋白聚糖酶多肽可以是人Agg-1多肽片段或人Agg-2多肽片段， 例如前肽结构域、催化结构域、解联蛋白样结构域、血小板反应蛋白1型 结构域、富含半胱氨酸结构域、间隔区结构域或其组合。
聚集蛋白聚糖酶多肽可具有活性位点。例如，催化结构域是聚集蛋白 聚糖酶的活性位点。一般而言，活性位点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的位点。配体结合位点可以是聚 集蛋白聚糖结合位点或激动剂或拮抗剂的结合位点。活性位点可包括硫酸 糖胺聚糖(如硫酸软骨素和硫酸角蛋白)的附着位点或者蛋白酶切割位点 如弗林蛋白酶切割位点。活性位点可与细胞外基质组分如肝素或整联蛋白 相互作用。配体结合位点可包括与实际结合位点相邻或接近的附属结合位 点，它们可通过与配体的相互作用来影响活性。人Agg-1多肽的活性位点 可包括SEQIDNO：1或SEQIDNO：2的氨基酸(分别为图1A或图1B)。 例如，人Agg-1多肽的活性位点可包括SEQIDNO：1和SEQIDNO：2氨 基酸位置所定义的氨基酸Leu330、Gly331、Ala333、His361、Phe357和 Ala248中的一个或多个。人Agg-2多肽的活性位点可包括SEQIDNO：3 的氨基酸(图3)。例如，人Agg-2多肽的活性位点可包括SEQIDNO：3 的氨基酸位置(图3)所定义的氨基酸Glu411、Asp377、Leu379、Ser441 和Leu443中的一个或多个。
人Agg-1多肽或人Agg-2多肽中氨基酸的编号可与本文所述不同，并 且人Agg-1多肽或人Agg-2多肽的序列可含有产生相同三维结构的某些保 守性氨基酸取代。例如，人Agg-1多肽的编号可以与图1A或图1B所述不 同，并且人Agg-1多肽的序列中可含有保守性氨基酸取代，但仍得到与表 4和5的坐标所定义的以及图2、5、6、10和11所示相同的结构。人Agg-2 多肽的编号可以与图3所述不同，并且人Agg-1多肽的序列中可含有保守 性氨基酸取代，但仍得到与表6的坐标所定义的以及图8所示相同的结构。 其他同种型或类似物中相应的氨基酸和保守性取代可通过目测检查相关的 氨基酸序列或使用市售的同源性软件程序(如MODELLAR，MSI公司， SanDiego，CA)而容易地鉴定。
类似物是具有保守性氨基酸取代的多肽。保守性取代可包括将一个氨 基酸转变成具有相似极性、空间排列的另一个氨基酸或同一类别(如疏水、 酸性或碱性)的另一个氨基酸，并包括对人Agg-1多肽或人Agg-2多肽的 三维结构无重要影响的取代，所述无重要影响是就鉴定和设计与该多肽相 互作用的物质以及分子置换分析和/或同源性建模而言。
聚集蛋白聚糖酶多肽如Agg-1多肽和Agg-2多肽可来源于非哺乳动物 或哺乳动物物种。例如，哺乳动物聚集蛋白聚糖酶多肽可来源于人。示例 性非人哺乳动物包括非人灵长类(如猴或猿)、小鼠、大鼠、山羊、母牛、 公牛、猪、马、绵羊、野猪、海獭、猫和狗。示例性非哺乳动物物种包括 鸡、火鸡、虾、鳄鱼和鱼。
物质可以是例如化合物(如多肽、核酸、素拟肽)。素拟肽是可模拟肽 识别某些生理分子(如蛋白质和核酸)的能力的化合物。在一些情况下， 素拟肽包括能够模拟或对抗天然亲本肽生理作用的非肽结构元件。例如， 可以用一种或多种不易裂的二肽等构物来替换易裂(scissile)的肽键。
一般而言，与Agg-1多肽相互作用的物质也可与Agg-2多肽相互作用， 并且与Agg-2多肽相互作用的物质也可与Agg-1多肽相互作用。例如，当 化合物1与Agg-2多肽结合和巴马司他与Agg-1多肽结合时，本文所述组 合物和方法也适于使用。
尽管描述了化合物1或巴马司他为配体的实施方案，但更一般地也可 以使用其他化合物作为配体。
例如，基于来自结晶络合物结构的与化合物1结合的人Agg-1多肽的 展示，并且不限于任何理论，相信活性位点中的Zn原子与化合物1中的 一个羧基氧(carboxylateoxygen)原子螯合，距离约为2.1(见图12)， 并且其他羧基氧参与与主链Ala333原子形成的水介导的氢键。然而，还相 信这一水介导的相互作用仅存在于该蛋白质的突变形式中。还相信羧酸 MMP抑制剂在质子化时通常结合更有利，因为他们能与活性位点Glu (Glu362)的羧基(carboxylate)形成直接氢键，所述Glu在突变体结晶 蛋白中被Gln替换(比较图1A和1B)。在该突变体结晶蛋白中，伯酰胺 (primaryamide)替换了羧基(通过Glu-＞Gln突变)，因此相信不能形成水 介导的氢键。因此，相信化合物1的第二个氧不与蛋白质的其他部分相互 作用。相信化合物1与人Agg-1多肽之间另一个相互作用区在人Agg-1多 肽中锌原子附近的氢键受体处。还相信化合物1的氨磺酰中的氧原子之一 通过与Leu330和Gly331的主链NH相互作用而占据该区域，距离分别为 2.7和3.1还相信跨越约15的该活性位点的S1’口袋被化合物1中 取代联苯部分填入。此外，相信S1’口袋中是该联苯部分与Agg-1活性位 点的His361之间(距离约3.7)有利的π堆积相互作用。相信在联苯上 取代的苯基部分和Phe357之间发生额外的有利的π堆积相互作用。还相 信该苯基部分上的取代基羰基部分与αB的主链原子形成水介导的(2.5 )氢键。
基于这一信息，并且不限于任何理论地，相信能与人Agg-1多肽具有 一种或多种类似相互作用的其他化合物也能发挥人Agg-1多肽配体的作 用。这样的化合物可具有以下结构：

其中A和B各代表一个环(如环基环(cyclylring)、杂环基环 (heterocyclylring)、芳环或杂芳环)，L、M和Y各为接头部分，R1、R2 和R3各为取代基，X为氢键受体，Z为金属螯合部分。
一般而言，A和B各自独立地由至少5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)组成。一个或多个原子(如1个原子、2个原子、 3个原子、4个原子)可独立地是杂原子(如N、S、O)。例如，在一些实 施方案中，A和B各自独立地是芳基或杂芳基部分。这些芳基和杂芳基部 分的实例包括苯基、吡啶基、嘧啶基、哒嗪基、苯硫基、呋喃基和吡咯基。
在一些实施方案中，L和M各自是键，例如提供A与B的直接附着。 在某些实施方案中，L和M各自独立提供连接在一起的两个部分之间的间 隔区，例如一原子或二原子间隔区。这些接头的实例包括亚甲基、亚乙基、 氧、硫、氨基、亚甲基氧基、亚甲基氨基、亚甲基硫基(methylenethioyl)、 亚砜或砜。
Y一般是连接氢键受体X与金属螯合剂Z的部分。在一些实施方案中， Y是接头。接头的实例包括烷基接头如具有分支侧链(如异丙基侧链)的 烷基接头。接头的其他实例包括亚烷基接头(如亚甲基、亚乙基、亚丙基、 异亚丙基、亚丁基或异亚丁基)、氧、硫、氨基接头、亚甲基氧基、亚甲基 氨基、亚甲基硫基、亚砜和砜。在某些实施方案中，Y是键。
R1一般是A环上延伸进人Agg-1多肽S1’口袋中的部分(例如见图 12)。在一些实施方案中，R1是H。在某些实施方案中，R1是更深入延伸 到S1’口袋的较大部分。例如，在一些实施方案中，R1为C1-C6烷基(如 C1烷基、C2烷基、C3烷基、C4烷基、C5烷基、C6烷基)、C2-C6烯基(如 C1烯基、C2烯基、C3烯基、C4烯基、C5烯基、C6烯基)或C2-C6炔基(如 C1炔基、C2炔基、C3炔基、C4炔基、C5炔基、C6炔基)。作为另一实例， 在某些实施方案中R1为环部分，例如环基环、杂环基环、芳环或杂芳环。 在一些实施方案中，R1是融合环体系，例如融合的环基环、芳环、杂环基 环、杂芳环体系。在一些实施方案中杂环基环或杂芳环体系中的一个或多 个杂原子参与与Ala248肽主链的氢键(如水介导的氢键)。在一些实施方 案中，R1是取代的。在某些实施方案中，一个或多个取代基可作为氢键受 体参与与Ala248羰基主链(如通过水分子)。例如，取代基可以是硝基、 氰基、烷基羰基、亚砜、砜、氨磺酰、羰基、氨甲酰、氨基甲酸或碳酸。
一般而言，R2和R3各自独立是包含少于约8个非氢原子的中性取代 基。中性取代基不带净的正电或负电。这些取代基的实例包括氢、卤素(如 F、Cl、Br)、OC(卤素)3、C(卤素)3、C1-C6烷氧基(如C1烷氧基、C2烷 氧基、C3烷氧基、C4烷氧基、C5烷氧基、C6烷氧基)、C1-C6烷基(如C1 烷基、C2烷基、C3烷基、C4烷基、C5烷基、C6烷基)、C1-C6烷硫基 (alkylthioyl)(如C1烷硫基、C2烷硫基、C3烷硫基、C4烷硫基、C5烷硫 基、C6烷硫基)，或者C1-C6烷基氨基(如C1烷基氨基、C2烷基氨基、C3 烷基氨基、C4烷基氨基、C5烷基氨基、C6烷基氨基)。在一些实施方案中， R2和R3与其附着的环原子一起形成环(如提供与A和B融合的三环系统)。 例如，R2和R3与其附着的来自A和B的环原子一起形成环基环、杂环基 环、芳环或杂芳环。在一些实施方案中，该中性取代基是疏水性的。
X一般是氢键受体。氢键受体的实例包括硫、亚砜、砜、氨磺酰、羰 基、氨甲酰、脲、氨基甲酸和碳酸。
Z一般是金属螯合部分。例如，Z可以是能螯合金属如Fe、Mg、Mn 或Zn的二齿金属螯合剂。金属螯合部分的实例包括羧酸、羧基酰胺、氧 肟酸(如逆氧肟酸(reversehydroxamicacid))、羟基脲、酰肼、磺酸、氨 磺酰、羟基氨磺酰、磺基二酰亚胺、磷酸、膦酸、硫羟基、硫羟基羰基、 硫杂丙环、二硫酚、磺酰肼、杂环部分(如磺基二酰亚胺、噻唑烷 (thiazoladine)二酮、嘧啶三酮噻二嗪、巴比妥酸盐、噻二唑(如肽噻二 唑或噻二唑硫酮)、噻二嗪、咪唑烷二酮、吡啶酮(pryidinione)、氨甲基 苯并咪唑)、萘氧肟酸盐(napthylhydroxamate)或与酰胺或羰基部分结合 的杂环部分(如吡啶基酰胺、吡啶基酮或吡咯基酮)。
作为另一实例，基于来自结晶络合物结构的与巴马司他结合的人 Agg-2多肽展示(且不限于任何理论)，相信巴马司他的氧肟酸部分通过氢 键与活性位点金属(例如(O-Zn距离2.1和2.6)和催化性谷氨酸(Agg-2 的Glu411)的羧基(carboxylate)侧链(O-O距离2.4)均相互作用。 还相信素拟肽抑制剂巴马司他在延展的β-折叠样构象中与人Agg-2多肽 相互作用。还相信巴马司他的三个侧链(噻吩、异丁基和苄基)与连续的 底物结合口袋相互作用，而两个主链酰胺基与蛋白质形成4个β-折叠样氢 键。此外，相信噻吩、异丁基和苄基侧链分别占据S1、S1’和S2’位点，而 介入的酰胺部分与Asp377、Leu379、Ser441和Leu443的主链原子形成氢 键。相信这些氢键的重原子距离分别为2.83.12.7和2.7
基于该构象并且不限于任何理论地，相信能与人Agg-2多肽发生一个 或多个类似相互作用的其他化合物也能发挥人Agg-2多肽配体的作用。这 样的化合物可具有以下结构：

其中D和E各自代表酰胺键或其他键，R11、R12、R13和R14代表侧链 部分，例如天然存在氨基酸的侧链或者可见于非天然存在或人工氨基酸的 侧链；G是金属螯合部分。
在一些实施方案中，D和E各自独立地为酰胺、氨磺酰、氨基亚甲基 羟基、氨基甲酸、碳酸、乙烯基或脲。
一般而言，调整每个R11、R12、R13和R14的大小和形状，以分别填入 人Agg-2多肽的口袋S3’、S2’、S1’和S1(例如见图13)。例如，S3’口袋 相对小，因此在一些实施方案中，R11是低级烷基，例如氢，或者优选为甲 基、乙基或丙基。口袋S2’、S1’和S1均比S3’稍大，因此可容纳较大的侧 链部分。因此在一些实施方案中，R12、R13和R14各自独立地是中性部分， 例如环部分、链部分或者环和链部分的组合。例如，R12、R13和R14各自 可以独立地是C1-C6烷基(如C1烷基、C2烷基、C3烷基、C4烷基、C5烷 基、C6烷基)、C2-C6烯基(如C1烯基、C2烯基、C3烯基、C4烯基、C5 烯基、C6烯基)或C2-C6炔基(如C1炔基、C2炔基、C3炔基、C4炔基、 C5炔基、C6炔基)、环基、杂环基、芳基、杂芳基、环氧基、杂环氧基、 芳氧基、杂芳氧基、环硫基、杂环硫基、芳硫基、杂芳硫基、环烷基、杂 环烷基、芳烷基或杂芳烷基。在一些实施方案中，R12是芳基部分(如苯 基部分)。在一些实施方案中，R13是烷基部分(如异丙基部分)。在一些 实施方案中，R14是杂芳硫基部分(如硫代苯硫基部分)。在一些实施方案 中，该中性部分为疏水部分。
如上述，G一般是金属螯合部分。例如，G可以是能螯合金属如Fe、 Mg、Mn或Zn的二齿金属螯合剂。在一些情况下，G还参与与人Agg-2 多肽中催化性金属(如催化性Zn)附近的氢键受体形成氢键。在一些情况 下，这种氢键受体可通过肽主链中的酰胺羰基稳定底物。金属螯合部分的 实例包括羧酸、羧基酰胺、氧肟酸(如逆氧肟酸)、羟基脲、酰肼、磺酸、 氨磺酰、羟基氨磺酰、磺基二酰亚胺、磷酸、膦酸、硫羟基、硫羟基羰基、 硫杂丙环、二硫酚、磺酰肼、杂环部分(如磺基二酰亚胺、噻唑烷二酮、 嘧啶三酮噻二嗪、巴比妥酸盐、噻二唑(如肽噻二唑或噻二唑硫酮)、噻二 嗪、咪唑烷二酮、吡啶酮、氨甲基苯并咪唑)、萘氧肟酸盐或与酰胺或羰基 部分结合的杂环部分(如吡啶基酰胺、吡啶基酮或吡咯基酮)。
相信具有上述结构的配体可具有与化合物1或巴马司他类似的生理效 应。例如，相信该配体可抑制聚集蛋白聚糖切割。
以下实施例用于说明，并不旨在限制。
实施例
实施例1.使Agg-1-A1C2和与化合物1结合的Agg-1-A1C2结晶并测 定其结构。
将突变体形式的重组人Agg-1多肽克隆进用于在中国仓鼠卵巢 (CHO)细胞中表达的载体。该构建体编码A1C2突变体Agg-1(下文称 为Agg-1-A1C2)，其在362位氨基酸处带有谷氨酰胺而不是谷氨酸(图 1A)，对蛋白水解稳定，看来比野生型副本更易于结晶，并具有与全长野 生型蛋白相似的特异性和抑制剂敏感性。
为了表达硒代甲硫氨酸标记的Agg-1A1C2，在37℃下、5％CO2的加 湿培养箱中，在含有75ml维持培养基(用10mMHepes缓冲的R1培养 基，pH7.3、1.25mg/L两性霉素、10％经透析并热失活的胎牛血清、1％青 霉素/链霉素、2mM谷氨酰胺、0.5g/LG418、50nM氨甲喋呤)的175cm2 瓶中培养CHO细胞。接着将2.5×107个细胞转移至含有400ml维持培养 基的1700cm2滚瓶中。在37℃下在Bellco机(贝尔科玻璃公司BellcoGlass， Inc.)，Vineland，NJ)中缓慢滚动培养细胞。
当细胞达到＞90％汇合时，弃去培养基并用磷酸缓冲盐溶液洗涤滚瓶 两次。在37℃下，在300ml标记培养基(含有1.25mg/L两性霉素、1％ 青霉素/链霉素、2mM谷氨酰胺、30mg/L硒代甲硫氨酸、50mg/L肝素、 0.5g/LG418、50nM氨甲喋呤的无甲硫氨酸DME培养基)中用硒代甲硫 氨酸标记细胞4天，伴随着缓慢滚动。标记后，收获培养基，过滤并储存 于-80℃。滚瓶中剩余的细胞在300ml新鲜的标记培养基中在37℃下再培 养3天。收获培养基，过滤并储存于-80℃。共制备10升含有分泌出来的 硒代甲硫氨酸标记人Agg-1多肽的条件培养基。表达水平估计为1mg/L。 质谱表明标记蛋白中＞90％的硒掺入。
将表达Agg-1-A1C2构建体的条件化CHO培养基稀释到25mM HepespH6.8、5mMCaCl2、10μMZnCl2中，与PorosHQ柱(美国应用 生物系统公司(AppliedBiosystems)，FosterCity，CA)结合并用50mM-1M NaCl的线性梯度洗脱。在1.2M(NH4)2SO4中将含有Agg-1-A1C2的级分 上样到聚丙基天冬酰胺疏水相互作用柱(polypropylaspartamide hydrophobicinteractioncolumn)(奈斯特公司(NestGroup)， Southborough，MA)上。通过降低(NH4)2SO4浓度洗脱Agg-1-A1C2。后续 的纯化步骤包括凝胶过滤(G3000SW)和抗FlagM2亲和层析。将来自 Flag亲和柱的未结合材料结合到MonoQ柱(法玛西娅公司(Pharmacia)) 上，其中使用起始缓冲液25mMMMTpH6.8、50mMNaCl和最高为1M NaCl的线性梯度洗脱。将蛋白质透析到由25mMHepespH6.8、 5mMCaCl2、10μMZnCl2、300mMNaCl组成的终缓冲液中。所有的纯 化步骤均在4℃下进行。
将Agg-1-A1C2蛋白质在25mMHEPESpH6.8、300mMNaCl、10 μMZnCl2、5mMCaCl2中浓缩至8mg/mL。通过将该蛋白质与1.2摩尔 过量的抑制剂一起孵育来获得Agg-1-A1C2/化合物1络合物。在18℃下通 过悬滴技术生长未结合配体的Agg-1-A1C2和Agg-1-A1C2/化合物1络合 物的晶体，其中使用10％PEG4K、0.1MMESpH6.0作为沉淀溶液。通 过划线引晶(streakseeding)和大引晶(macroseeding)技术获得最佳晶 体，其中添加8-15mML-半胱氨酸。在约2-3周中使晶体生长至最大尺寸 为0.4×0.4×0.2mm3。如上述使用相同技术生长硒代甲硫氨酸取代的 Agg-1-A1C2蛋白质的晶体。已结合抑制剂的蛋白质的晶体属于单斜空间 群P21，晶胞参数为a＝82.566b＝82.618c＝99.326β＝90.626°， 每个结晶学不对称单位中含有4个分子。未结合配体的蛋白质以空间群P21 结晶，晶胞参数为a＝128.28b＝83.63c＝150.16β＝112.409°，每 个不对称单位中含有8个分子。为了收集数据，将晶体转移至含有结晶试 剂加25％甘油的溶液中，接着在100K下在液氮中快速冷冻。
使用通过硒代甲硫氨酸取代蛋白质晶体的多波长反常衍射(MAD)获 得的相来确定已结合抑制剂的Agg-1-A1C2的结构。使用Quantum-4CCD 检测器(区域检测器系统公司(AreaDetectorSystems))，在AdvancedLight Source，Berkeley，CA的束流线(beamline)5.0.2上在三种波长下收集MAD 数据。使用MOSFLM整合数据，并用SCALA确定比例(“TheCCP4Suite： ProgramsforProteinCrystallography，”ActaCrystallogr.Sect.D 50：760-763，1994)。使用SHELXS定位硒位点。通过SOLOMON精化反 常散射体参数、计算相并改变密度，均使用SHARP进行(deLaFortelle 和Brigogne，MethodsEnzym.276：472-494，1997)。使用实验图来构建初始 模型(QUANTA)，在CNS中进行针对天然数据的后续重建和精化循环 (Brunger等，ActaCrystall.SectD54：905-921，1997)。在AdvancedLight Source收集2.8的天然数据组，用MOSFLM处理并用SCALA确定比 例(“TheCCP4Suite：ProgramsforProteinCrystallography，”Acta Crystallogr.Sect.D50：760-763，1994)。Agg-1-A1C2/化合物1络合物的数 据采集、定相和精化的统计学情况总结于表1。
表1.收集自Agg-1-A1C2/化合物1的X射线衍射数据的统计学情况

Agg-1-A1C2/化合物1络合物的精化模型的结构坐标示于下文表5。在 表5中，“#”栏为每个给予坐标的原子分配一个指标。“名称”栏表示原子 的类型，“res”栏表示该原子所属的残基类型。“链”表示该原子属于哪个 多肽。“Res#”对每个原子给予残基号。例如，1号原子(表5中第一行) 为Ala214的β碳(CB)。其x、y和z结构坐标分别在X、Y和Z栏给出。 表头为“occ”的栏描述对该原子指定的占据(1.00＝完全占据)，“B”栏 以为单位提供B因子(或温度因子)。所结合的化合物1的坐标在res 栏中以“WAY”条目标出，水以“HOH”标出，锌和钙原子分别以“ZN” 和“CA”标出。
随后，用AMORE(“TheCCP4Suite：ProgramsforProtein Crystallography，”ActaCrystallogr.Sect.D50：760-763，1994)和 CNS(Brunger等，ActaCrystallogr.Sect.D54：905-921，1997)通过分子置换 法解出未结合配体形式Agg-1-A1C2的晶体结构，其中使用结合抑制剂形 式的精化结构。在AdvancedLightSource以3的分辨率收集未结合配体 酶的晶体的衍射数据，用MOSFLM和SCALA处理和简化(reduce)数 据(“TheCCP4Suite：ProgramsforProteinCrystallography，”Acta Crystallogr.Sect.D50：760-763，1994)。数据收集和精化的统计学情况示于 表2。
Agg-1-A1C2多肽精化模型的结构坐标示于下文表4。表4的栏和命名 如表5所述。
表2.Agg-1-A1C2X射线衍射数据收集的统计学情况

定相和精化

Agg-1-A1C2/化合物1络合物的结构示于图5。N端残基214-428代表 该酶的催化结构域，C端残基438-509代表解联蛋白样结构域。这两个结 构域由9个残基的交联接头(残基429-438)连接，所述接头在与锌结合 区相反一侧穿过催化结构域的表面。
Agg-1-A1C2的催化结构域显示出与锌肽酶超家族共享结构特征的特 征性多肽折叠。它具有由围绕在5个β-链(βA-βE)核心的6个α-螺旋(αA-αF) 组成的α/β结构，在拓扑学上与蛇毒金属蛋白酶(SVMP)的相似程度比 MMP更高。催化性锌环境包括以下基序：含有与锌原子配位的三个组氨 酸(His361、His365和His371)的特征性锌螯合基序361HExxHxxxxxH371， 以及该锌结合位点的结构完整性所必需的带有非变体甲硫氨酸(Met391) 的Met-转角基序390xMx392。与锌结合区(HExxHxxGxxH)中共享保守性 甘氨酸残基的SVMP和MMP相比，Agg-1-A1C2中的拓扑学等价天冬酰 胺(Asn368)以类似的构象排列，以允许该多肽链中存在锐利的转角。用 谷氨酰胺残基(Gln362)代替催化性谷氨酸(Glu362)的调节对该活性位 点的构造没有影响。
如图6更详细的描述，与具有范围1至3个二硫键的SVMP相反，该 结构排列通过ADAMTS家族中保守的半胱氨酸间形成的4个二硫键来支 持：Cys293-Cys345、Cys322-Cys327、Cys339-Cys423和Cys377-Cys407。 其中，Cys339-Cys423二硫键连接在SVMP结构中具有结构等价物，但其 他的看来是聚集蛋白聚糖酶中独有的。Cys293-Cys345桥将长αC螺旋 (Cys293)锚定在β-折叠(Cys345)上，Cys322-Cys327二硫键使S形环(S- 环，MMP命名)中在序列上远离的部分保持在一起，Cys377-Cys407连 接针对C端螺旋αF(Cys407)锁定小αE螺旋(Cys377)。此外，通过电子密 度中的大峰值鉴定出三个钙离子。一个Ca2+离子可见于Cys322-Cys327二 硫键附近，与三个羰基氧(Leu321，Cys327，Thr329)和三个羧基氧(Asp320， Glu349)形成接触。带有两个钙离子的另一位点在Cys339-Cys423桥附近， 在与SVMP中钙结合位点相似的位置中。然而，在Agg-1-A1C2中，该区 域显示为高度带电的环境，从而允许存在两个钙离子，与SVMP结构(如 对衲脊蛇溶血素C和蛇毒蛋白酶II所述结构)中一个钙离子相反。这两个 Ca2+离子间隔4.3并共同与三个天冬氨酸(Asp304、Asp311、Asp426)、 一个谷氨酸(Glu221)和两个羰基(Asp304、Cys423)配位。用Agg-1-A1C2 结构进行的比较氨基酸序列分析表明，两个位点与钙离子配位的残基在聚 集蛋白聚糖酶家族中均高度保守。
Agg-1A1C2的解联蛋白样结构域由两个小α-螺旋和其后两个高度扭 曲的反向平行β-折叠组成。每个β-折叠具有被不规则连接和长环断开的三 个短β-链。这种排列由8个保守性半胱氨酸之间的4个二硫键以适当位置 保持，如图8所示：Cys449-Cys472、Cys460-Cys482、Cys467-Cys501、 Cys495-Cys506。该结构域的方向通过催化结构域内的多种静电和疏水相 互作用来维持。
Agg-1的活性位点与MMP和SVMP的非常相似(Rush和Powers， CurrentTopicsinMed.Chem.4：1311-1327，2004)。一般而言，该活性位点 通过催化结构域表面上与βD平行的窄凹沟宽泛地定义。该沟的中央是催 化性Zn，它对蛋白酶活性是关键的，因为它活化负责水解底物肽键的水分 子。如上述，组氨酸361、365和371的氮原子与Agg-1的催化性锌配位。 与其他蛋白酶活性位点共有的还有在主要活性位点沟附近存在若干面向内 部的口袋和面向溶剂的沟。蛋白质的这些特征可容纳底物的侧链，从而可 用于甄别侧链以实现选择性。最后，催化性锌附近的氢键受体“热点”可 通过与蛋白质的酰胺羰基之一形成氢键来稳定底物。在Agg-1中，这一“热 点”位于主链中βD之前的紧密转角中，由Leu330和Gly331两个面向内 部的主链NH形成。
多数已知的MMP和SVMP抑制剂共有若干特征。首先是占据活性位 点Zn原子第四个配位位点的Zn螯合基团。这种相互作用为结合自由能提 供大量能量。在本文所述抑制剂中观察到了相同的相互作用，所述抑制剂 以2.1的距离通过羧基氧原子之一螯合锌。另一羧基氧参与与Ala333主 链原子之间水介导的氢键。羧酸MMP抑制剂已知在质子化时结合更有利， 因为它们可与活性位点Glu(Agg-1中的Glu362)的羧酸形成直接氢键。 因此，我们预计与Ala333之间水介导的相互作用仅在突变体形式的蛋白质 中存在。由于在Agg-1-A1C2中羧酸被伯酰胺取代(通过Glu362Gln突变)， 因此不能形成同样的氢键，从而该抑制剂的第二个氧可自由发生其他相互 作用。
MMP抑制剂的另一普遍特征是在上述活性位点“热点”中具有氢键 受体。在这种情况下，该热点被化合物1氨磺酰基团的氧原子之一占据。 与Leu330和Gly331主链NH的O-N距离分别为2.7和3.1
通常多肽底物中每个氨基酸的侧链均涉及底物/蛋白酶相互作用的特 异性。每个底物残基的侧链由酶上统称为亚位点的区域识别。普遍接受的 该蛋白酶亚位点及其相应底物残基的命名如下，其中双斜线代表键切割位 置。蛋白酶亚位点：S4、S3、S2、S1、S1’、S2’、S3’、S4’；底物残基： P4、P3、P2、P1、//P1’、P2’、P3’、P4’。已知MMP抑制剂的另一普遍 特征是存在P1’基团——填入活性位点S1’口袋的抑制剂基团。这可能是由 于S1’口袋一般是非常大的疏水性口袋这一事实，从而利用该空间的抑制 剂可通过疏水作用获得自由能。在这种Agg-1结构中，S1’口袋事实上是跨 越约15的通道，并被该抑制剂完全填满。
化合物1与Agg-1-A1C2之间的一些相互作用在已知的MMP抑制剂 中不太普遍。例如，在联苯π体系与活性位点的His361之间存在有利的π 堆积相互作用(间隔～3.7)。在P1’苯环与Phe357之间也存在另一种π 堆积相互作用(间隔～3.7)。最后，在P1’基团的羰基氧与αB主链原子 之间存在水介导(2.5)的氢键。所述抑制剂-蛋白质相互作用示于图12。
Agg-1-A1C2(见图12)多肽的总体结构与结合了化合物1的 Agg-1-A1C2多肽相似。当重叠时，这两种结构对280等价Cα-对显示1.4 的r.m.s.差。然而，与结合抑制剂的形式相比，未结合形式中活性位点的 结构显示显著的构象变化。这些变化包括S环的重构和其中残基的位置重 排。电子密度图(图10)显示，在未结合配体的结构中，从Leu321至Leu330 的完整区域环住活性位点，完全封闭了对S’口袋的进入。尽管在局部，但 该重排使Cys322和Cys327的Cα原子分别显著位移～2.7和～6.6在 该位置中，Cys322-Cys327二硫键得以维持，该键稳定环的位移以及“抑 制性”构象。这种排列的一种意外的特征是Cys327、Asp328和Thr329 之后的残基将其侧链插入催化性Zn2+离子附近的口袋中，在此处Asp328 的羧酸基团与金属原子螯合(见图11)。由此，S环看来是两个方面中的“自 抑制”元件。首先，它通过物理占据肽底物可结合的空间排除了酶-底物识 别，其次，Asp328一直阻止Zn原子具有酶活性，直到去除Asp328。这 些数据提示该结合口袋通过与配体的相互作用而打开。
实施例2.结晶聚集蛋白聚糖酶-2/巴马司他络合物并确定其结构。
从CHO细胞表达重组人Agg-2多肽。所表达的Agg-2多肽包括酶的 催化结构域、解联蛋白样结构域以及血小板反应蛋白样结构域和与该蛋白 质的氨基酸Phe628融合的Strep-(IBA，St.Louis，MO)，其中在C端 截短该多肽(图3)。在紧接着Strep-之前的空间保守性苯丙氨酸之后 包括了3氨基酸的接头。使用生产商推荐的脂转染操作(英杰生命技术公 司(InVitrogen)，Carlsbad，CA)，通过将Agg-2_Phe628_Strep构建体转 染进CHO/DUKX细胞来建立表达Agg-2的CHO细胞系。在0.02、0.05 和0.1μM氨甲喋呤中选择克隆。通过使用缀合了辣根过氧化物酶(HRP) (南方生物技术公司(SouthernBiotech)，Birmingham，AL)的抗链霉抗生 物素蛋白抗体的Western印迹，以及其后的ECL化学发光(阿姆斯海姆 生物科学公司(AmershamBiosciences)，Piscataway，NJ)和放射自显影， 在CHO条件培养基中监控重组蛋白，从而选择表达该重组蛋白水平最高 的细胞系。
用缓冲液A(20mMTris-Cl，pH8.0，5mMCaCl2，10μMZnCl2，50 mMNaCl)将经浓缩的表达Agg-2Phe628Strep的条件培养基稀释三倍， 并上样到用缓冲液A预平衡的HS(美国应用生物系统公司 (AppliedBiosystems)，FosterCity，CA)阴离子交换柱上。用在相同缓冲 液中的最高达1.0M的NaCl梯度洗涤并且洗相(develop)该柱。合并含 有Agg-2的级分，并在缓冲液B(20mMTris.Cl，pH8.0，5mMCaCl2，10 μMZnCl2，150mMNaCl)中进行Strep-Tactin(IBA有限公司(IBA GmbH)，德国)亲和层析。洗柱并用缓冲液B中的2.5mM脱 硫生物素洗脱Agg-2蛋白。使用Superdex-200凝胶过滤柱，用缓冲液C (20mMTrispH8.5，5mMCaCl2，10μMZnCl2，50mMNaCl)作为流动 相进一步纯化该蛋白质。合并所得的含有Agg-2的级分并浓缩至5mg/mL 用于结晶学研究。
通过将所述浓缩的蛋白质与1.2摩尔过量的抑制剂巴马司他孵育来获 得与抑制剂结合的Agg-2。在18℃下，使用10％PEG8K；0.2MNaCl； 0.1MCHESpH9.5作为沉淀溶液，通过悬滴技术生长晶体。晶体属于空 间群P31，晶胞参数为a＝93.64b＝93.64c＝92.59和γ＝120°，每 个结晶学不对称单位中含有2个分子。为了收集数据，将晶体转移至含有 结晶试剂(10％PEG8K，0.2MNaCl；0.1MCHES，pH9.5)加25％甘油 的溶液中，并在100K下在液氮中迅速冷冻。
用与化合物1结合的Agg-1-A1C2的结构作为搜索模型，用AMORE (Navaza，ActaCrystallogr.A50：157-163，1994)通过分子置换法确定 Agg-2/巴马司他络合物的结构。在AdvancedLightSource(Berkeley， California)以2.9的分辨率收集衍射数据，用MOSFLM和SCALA处理 和简化数据(“TheCCP4Suite：ProgramsforProteinCrystallography，” ActaCrystallogr.Sect.D50：760-763，1994)。强度的概率分布分析显示，该 晶体为缺面双晶，双晶分数(twinningfraction)为0.42。进行在QUANTA 中重建并在CNS中精化(Brunger等，ActaCrystallogr.Sect.D54：905-921， 1997)，其中考虑双晶。数据收集和精化的统计学情况示于表3。
表3.Agg-2/巴马司他络合物X射线衍射数据收集的统计学情况

定相和精化

Agg-2/巴马司他多肽精化模型的结构坐标示于表6。表6的列和命名 与表5所述相同，只是残基命名“WAY”代表巴马司他原子。
Agg-2/巴马司他结构的结构带状图示于图8。N端残基265-476形成该 酶的催化结构域，C端残基486-556形成解联蛋白样结构域。在血小板反 应蛋白样结构域残基557-628中未观察到电子密度，提示该区域在该晶体 中是错乱的。催化结构域与解联蛋白样结构域通过9残基的交联接头(残 基477-486)连接，所述接头在锌结合区相反一侧的延伸穿过催化结构域 表面。
Agg-2的催化结构域显示了与锌肽酶超家族共享结构特征的特征性多 肽折叠。它具有由围绕在5个β-链(βA-βE)核心的6个α-螺旋(αA-αF)组成 的α/β结构，在拓扑学上与蛇毒金属蛋白酶(SVMP)的相似程度比MMP 更高。催化性锌环境包括以下基序：含有与锌原子配位的三个组氨酸 (His410、His414和His420)的特征性锌螯合基序410HexxHxxGxxH420， 以及该锌结合位点的结构完整性所必需的带有非变体甲硫氨酸(Met439) 的Met-转角基序438xMx440。
与具有范围1至3个二硫蛋白酶的SVMP相反，Agg-2/巴马司他络合 物中Agg-2的结构排列通过ADAMTS家族中保守的半胱氨酸间形成的4 个二硫键来支撑：Cys342-Cys394、Cys371-Cys376、Cys388-Cys471和 Cys426-Cys455。其中，Cys388-Cys471二硫键连接在所有SVMP结构中 具有结构等价物，但其他的看来是聚集蛋白聚糖酶中独有的。 Cys342-Cys394桥将长αC螺旋(Cys342)锚定在β-折叠(Cys394)上， Cys371-Cys376二硫键使S形环(“S-环”)中在序列上远离的部分限定在 一起，Cys426-Cys455连接针对C端螺旋αF(Cys455)将小αE螺旋(Cys426) 锚定。此外，通过电子密度中的大峰值鉴定出三个钙离子。一个Ca2+离子 可见于Cys371-Cys376二硫键附近，与三个羰基氧(Leu370，Cys371，Thr378) 和三个羧基氧(Asp369，Glu398)形成接触。带有两个钙离子的另一位点在 Cys388-Cys471桥附近，在与SVMP中钙结合位点相似的位置中。然而， 在Agg-2中，该区域为高度带电的，允许两个钙离子而非一个可见于衲脊 蛇溶血素C和蛇毒蛋白酶II的SVMP结构。这两个Ca2+离子间隔为4.8 并与三个天冬氨酸(Asp353，Asp360，Asp474)、一个谷氨酸(Glu270)和 两个羰基(Asp353，Cys471)配位。与Agg-2结构比对的比较氨基酸序列 分析表明，两个位点与钙离子配位的残基在聚集蛋白聚糖酶家族中均高度 保守。
Agg-2的解联蛋白样结构域显示了独特的结构，其由两个小α-螺旋和 其后高度扭曲的反向平行β-折叠组成。每个β-折叠含有被不规则连接和长 环断开的三个短β-链。这种排列由8个保守性半胱氨酸之间的4个二硫键 来以适当位置保持：Cys497-Cys519、Cys508-Cys529、Cys514-Cys548和 Cys542-Cys553。该结构域的方向通过催化结构域的多种静电和疏水相互 作用来维持。
Agg-2的活性位点与MMP和SVMP的非常相似(Rush和Powers， CurrentTopicsinMed.Chem.4：1311-1327，2004；Skiles等，CurrentMed. Chem.8：425-474，2001)。一般而言，该活性位点通过催化结构域表面上与 βD平行的窄凹沟宽泛地定义。该沟的中央是催化性Zn，它对蛋白酶活性 是关键的，因为它活化负责水解底物肽键的水分子。如上述，组氨酸410、 414和420的氮原子与Agg-2的催化性Zn配位。与其他蛋白酶活性位点 共有的还有在主要活性位点沟附近存在若干面向内部的口袋和面向溶剂的 沟。这些特征允许蛋白质容纳底物的侧链，从而可用于区分侧链以实现选 择性。最后，催化性锌附近的氢键受体“热点”可通过与蛋白质的酰胺羰 基之一形成氢键来稳定底物。在Agg-2中，这一“热点”位于主链中βD 之前的紧密转角处，由Leu379和Gly380两个面向内部的主链NH形成。
巴马司他与Agg-2之间焓最强的相互作用可能是氧肟酸部分与多个活 性位点组分之间的相互作用。在这种和先前报道的巴马司他/MMP结构中， 氧肟酸与活性位点Zn(O-Zn距离为2.1和2.6)并通过氢键与催化性 谷氨酸(Agg-2中Glu411)的羧酸侧链相互作用(O-O距离2.4)。这些 相互作用可能对该蛋白质-配体相互作用的焓有显著贡献。
巴马司他基本上是素拟肽抑制剂，并且例如在延长的β-折叠样构象中 与该蛋白质相互作用。其三个“侧链”(噻吩、异丁基和苄基取代基)与连 续的底物结合口袋相互作用，而两个主链酰胺基与蛋白质形成4个β-折叠 样H键。在Agg-2中，噻吩、异丁基和苄基侧链分布占据S1、S1’和S2’ 位点，而介入性酰胺基与Asp377、Leu379、Ser441和Leu443的主链原子 形成氢键(S1、S1’和S2’代表Agg-2结合位点中的亚位点)(图13)。观察 到这些氢键中重原子的距离分别为2.83.12.7和2.7
表4Agg-1-A1C2多肽的结构坐标
#名残基(Res)/链/残基(Res)#XYZoccBSegID
原子1CBSERA21553.600-1.19281.3601.0057.67A
原子2OGSERA21552.893-1.86782.3841.0059.30A
原子3CSERA21552.397-2.70579.7771.0057.01A
原子4OSERA21551.344-2.18180.1661.0057.89A
原子5NSERA21554.340-1.30578.9991.0056.53A
原子6CASERA21553.757-2.08880.1311.0057.04A
原子7NLEUA21652.441-3.83279.0631.0055.45A
原子8CALEUA21651.258-4.57178.6101.0052.55A
原子9CBLEUA21651.719-5.82577.8721.0052.57A
原子10CGLEUA21652.285-5.51776.4841.0054.68A
原子11CD1LEUA21653.482-6.41876.1561.0056.16A
原子12CD2LEUA21651.158-5.67875.4631.0053.77A
原子13CLEUA21650.241-4.95879.6871.0050.77A
原子14OLEUA21650.511-5.82680.5261.0050.82A
原子15NSERA21749.064-4.33379.6511.0047.76A
原子16CASERA21748.038-4.64280.6361.0045.68A
原子17CBSERA21746.860-3.66780.5221.0045.07A
原子18OGSERA21746.162-3.82779.3101.0045.79A
原子19CSERA21747.575-6.09780.4811.0043.93A
原子20OSERA21747.343-6.57979.3631.0042.02A
原子21NARGA21847.453-6.78081.6241.0041.86A
原子22CAARGA21847.080-8.19481.6911.0037.25A
原子23CBARGA21848.119-8.95082.5191.0033.86A
原子24CGARGA21849.541-8.70582.0381.0030.13A
原子25CDARGA21850.431-9.83082.4551.0031.02A
原子26NEARGA21851.385-10.17681.4141.0031.93A
原子27CZARGA21852.282-9.33180.9311.0034.66A
原子28NH1ARGA21852.336-8.08581.4021.0033.67A
原子29NH2ARGA21853.122-9.73679.9841.0033.56A
原子30CARGA21845.719-8.44582.2751.0035.26A
原子31OARGA21845.179-7.62382.9891.0037.31A
原子32NPHEA21945.154-9.59481.9581.0034.43A
原子33CAPHEA21943.854-9.93782.4961.0034.56A
原子34CBPHEA21942.761-9.81181.4331.0033.67A
原子35CGPHEA21942.706-8.46480.7761.0032.71A
原子36CD1PHEA21943.673-8.08579.8521.0032.41A
原子37CD2PHEA21941.713-7.55781.1131.0032.81A
原子38CE1PHEA21943.658-6.82279.2771.0030.02A
原子39CE2PHEA21941.690-6.29080.5421.0032.11A
原子40CZPHEA21942.667-5.92479.6231.0031.30A
原子41CPHEA21943.959-11.37382.9521.0035.30A
原子42OPHEA21944.604-12.19682.2981.0036.56A
原子43NVALA22043.345-11.68184.0811.0034.16A
原子44CAVALA22043.408-13.03984.5711.0034.12A
原子45CBVALA22043.968-13.07485.9831.0033.12A
原子46CG1VALA22043.964-14.49686.4931.0031.92A
原子47CG2VALA22045.386-12.49985.9811.0031.75A
原子48CVALA22042.026-13.64484.5541.0035.78A
原子49OVALA22041.218-13.38485.4521.0035.69A
原子50NGLUA22141.747-14.43483.5151.0037.52A
原子51CAGLUA22140.439-15.08083.3721.0037.08A
原子52CBGLUA22140.288-15.68081.9741.0036.66A
原子53CGGLUA22140.382-14.60780.8751.0039.77A
原子54CDGLUA22140.231-15.15679.4671.0038.68A
原子55OE1GLUA22141.128-15.90479.0231.0034.40A
原子56OE2GLUA22139.209-14.83778.8131.0040.65A
原子57CGLUA22140.361-16.13584.4541.0035.99A
原子58OGLUA22141.095-17.12084.4431.0035.64A
原子59NTHRA22239.456-15.90785.3941.0033.90A
原子60CATHRA22239.331-16.77786.5311.0033.30A
原子61CBTHRA22239.606-15.99187.8021.0035.62A
原子62OG1THRA22240.843-15.28887.6621.0038.69A
原子63CG2THRA22239.681-16.92589.0021.0039.29A
原子64CTHRA22238.024-17.49486.7541.0032.34A
原子65OTHRA22236.948-16.89686.6761.0032.62A
原子66NLEUA22338.154-18.78387.0621.0030.06A
原子67CALEUA22337.036-19.64887.4031.0027.91A
原子68CBLEUA22337.367-21.09387.0441.0027.94A
原子69CGLEUA22336.499-22.19687.6541.0027.57A
原子70CD1LEUA22335.047-21.88787.4061.0031.74A
原子71CD2LEUA22336.860-23.53787.0491.0026.24A
原子72CLEUA22336.979-19.49188.9221.0028.82A
原子73OLEUA22338.022-19.35489.5561.0031.78A
原子74NVALA22435.788-19.49889.5081.0026.66A
原子75CAVALA22435.657-19.32990.9481.0026.78A
原子76CBVALA22435.115-17.90791.2891.0025.80A
原子77CG1VALA22434.670-17.83192.7251.0021.08A
原子78CG2VALA22436.191-16.87091.0361.0024.90A
原子79CVALA22434.716-20.38891.4911.0029.45A
原子80OVALA22433.505-20.20491.5151.0031.12A
原子81NVALA22535.273-21.49991.9471.0030.78A
原子82CAVALA22534.448-22.58392.4591.0030.09A
原子83CBVALA22535.110-23.94192.1701.0031.19A
原子84CG1VALA22534.084-25.05892.3141.0030.60A
原子85CG2VALA22535.743-23.92690.7771.0028.59A
原子86CVALA22534.197-22.48293.9521.0029.36A
原子87OVALA22535.040-21.99594.6931.0029.99A
原子88NALAA22633.027-22.94394.3801.0030.25A
原子89CAALAA22632.647-22.94895.7901.0032.08A
原子90CBALAA22631.653-21.83696.0641.0029.62A
原子91CALAA22632.018-24.32496.0571.0034.99A
原子92OALAA22631.179-24.77795.2761.0034.43A
原子93NASPA22732.427-24.99197.1381.0037.64A
原子94CAASPA22731.914-26.32697.4511.0040.61A
原子95CBASPA22732.961-27.11798.2551.0043.48A
原子96CGASPA22732.965-26.78199.7411.0048.24A
原子97OD1ASPA22732.732-25.609100.1101.0051.42A
原子98OD2ASPA22733.226-27.703100.5461.0049.68A
原子99CASPA22730.561-26.33498.1641.0041.25A
原子100OASPA22730.046-25.28898.5511.0040.86A
原子101NASPA22829.984-27.52298.3231.0043.03A
原子102CAASPA22828.675-27.66198.9511.0045.93A
原子103CBASPA22828.224-29.14798.9471.0048.79A
原子104CGASPA22829.270-30.10999.5301.0051.34A
原子105OD1ASPA22830.387-30.22698.9681.0051.55A
原子106OD2ASPA22828.957-30.760100.5541.0052.46A
原子107CASPA22828.557-27.054100.3501.0046.44A
原子108OASPA22827.508-26.518100.7171.0045.01A
原子109NLYSA22929.625-27.127101.1321.0048.37A
原子110CALYSA22929.586-26.563102.4761.0050.57A
原子111CBLYSA22930.900-26.846103.2061.0054.50A
原子112CGLYSA22931.329-28.297103.1581.0059.36A
原子113CDLYSA22931.107-28.969104.4881.0064.12A
原子114CELYSA22931.664-30.385104.4721.0068.88A
原子115NZLYSA22931.663-31.001105.8411.0072.75A
原子116CLYSA22929.406-25.059102.3111.0048.90A
原子117OLYSA22928.525-24.443102.9201.0047.54A
原子118NMETA23030.254-24.488101.4621.0046.93A
原子119CAMETA23030.236-23.066101.1931.0046.07A
原子120CBMETA23031.179-22.741100.0491.0045.54A
原子121CGMETA23031.322-21.25899.8271.0045.86A
原子122SDMETA23032.237-20.445101.1641.0042.88A
原子123CEMETA23033.544-19.710100.1901.0040.26A
原子124CMETA23028.846-22.588100.8391.0045.93A
原子125OMETA23028.368-21.592101.3851.0046.88A
原子126NALAA23128.207-23.29899.9121.0045.35A
原子127CAALAA23126.851-22.96999.4631.0043.15A
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原子1964CBHISA47526.274-17.908124.1661.0053.03A
原子1965CGHISA47525.536-16.645123.8311.0056.53A
原子1966CD2HISA47524.634-15.924124.5431.0057.41A
原子1967ND1HISA47525.663-16.005122.6171.0056.45A
原子1968CE1HISA47524.872-14.946122.5941.0056.69A
原子1969NE2HISA47524.237-14.875123.7501.0058.04A
原子1970CHISA47528.435-19.110124.4821.0051.72A
原子1971OHISA47527.826-20.169124.3261.0051.83A
原子1972NHISA47926.637-18.165129.7841.0072.12A
原子1973CAHISA47926.605-16.711129.6571.0072.51A
原子1974CBHISA47927.486-16.087130.7471.0075.20A
原子1975CGHISA47928.783-16.811130.9691.0078.75A
原子1976CD2HISA47930.064-16.448130.7191.0080.30A
原子1977ND1HISA47928.845-18.079131.5071.0079.26A
原子1978CE1HISA47930.107-18.465131.5811.0079.64A
原子1979NE2HISA47930.868-17.494131.1091.0080.00A
原子1980CHISA47927.044-16.213128.2651.0071.09A
原子1981OHISA47927.030-16.968127.2871.0070.67A
原子1982NALAA48027.434-14.939128.1881.0069.43A
原子1983CAALAA48027.879-14.327126.9331.0065.94A
原子1984CBALAA48027.049-13.069126.6421.0065.65A
原子1985CALAA48029.385-13.993126.9111.0063.26A
原子1986OALAA48030.043-13.897127.9671.0061.33A
原子1987NMETA48129.907-13.810125.6931.0059.66A
原子1988CAMETA48131.324-13.524125.4481.0055.47A
原子1989CBMETA48132.078-14.827125.2901.0055.74A
原子1990CGMETA48131.459-15.679124.1941.0058.31A
原子1991SDMETA48132.684-16.491123.1921.0064.23A
原子1992CEMETA48131.723-16.997121.7461.0065.02A
原子1993CMETA48131.495-12.765124.1431.0052.93A
原子1994OMETA48130.531-12.507123.4311.0052.18A
原子1995NCYSA48232.744-12.436123.8331.0050.92A
原子1996CACYSA48233.104-11.751122.5931.0049.70A
原子1997CCYSA48234.316-12.489122.0451.0047.52A
原子1998OCYSA48235.339-12.577122.7161.0047.64A
原子1999CBCYSA48233.480-10.273122.8251.0050.85A
原子2000SGCYSA48232.097-9.099123.0951.0057.64A
原子2001NGLNA48334.201-13.024120.8341.0044.97A
原子2002CAGLNA48335.301-13.758120.2191.0043.14A
原子2003CBGLNA48334.814-15.101119.7261.0042.49A
原子2004CGGLNA48333.592-14.981118.8841.0041.62A
原子2005CDGLNA48333.012-16.318118.5441.0042.43A
原子2006OE1GLNA48331.846-16.417118.1541.0044.38A
原子2007NE2GLNA48333.822-17.366118.6751.0041.01A
原子2008CGLNA48335.902-13.004119.0581.0042.39A
原子2009OGLNA48335.441-11.926118.7111.0042.93A
原子2010NTHRA48436.927-13.577118.4431.0041.56A
原子2011CATHRA48437.562-12.900117.3331.0042.21A
原子2012CBTHRA48438.265-11.634117.7991.0041.69A
原子2013OG1THRA48438.727-10.905116.6581.0044.71A
原子2014CG2THRA48439.462-11.989118.6611.0042.40A
原子2015CTHRA48438.590-13.763116.6291.0042.69A
原子2016OTHRA48438.825-14.911117.0121.0043.33A
原子2017NLYSA48539.192-13.185115.5921.0041.95A
原子2018CALYSA48540.213-13.842114.7901.0041.34A
原子2019CBLYSA48539.585-14.471113.5541.0041.58A
原子2020CGLYSA48538.663-15.618113.9111.0043.40A
原子2021CDLYSA48537.985-16.141112.7001.0044.53A
原子2022CELYSA48538.008-17.626112.4931.0044.38A
原子2023NZLYSA48539.024-18.013111.4741.0043.75A
原子2024CLYSA48541.224-12.790114.3971.0041.60A
原子2025OLYSA48542.026-12.973113.4911.0041.88A
原子2026NHISA48641.180-11.688115.1291.0042.81A
原子2027CAHISA48642.064-10.555114.9231.0044.44A
原子2028CBHISA48643.419-10.799115.6011.0047.04A
原子2029CGHISA48643.360-10.721117.0981.0050.83A
原子2030CD2HISA48643.441-9.661117.9401.0051.12A
原子2031ND1HISA48643.126-11.823117.8941.0050.62A
原子2032CE1HISA48643.065-11.445119.1591.0051.89A
原子2033NE2HISA48643.251-10.138119.2141.0051.65A
原子2034CHISA48642.268-10.113113.4861.0043.70A
原子2035OHISA48643.384-9.828113.0721.0044.58A
原子2036NSERA48741.179-10.045112.7291.0042.81A
原子2037CASERA48741.229-9.584111.3421.0041.66A
原子2038CBSERA48740.546-10.577110.4501.0042.61A
原子2039OGSERA48739.229-10.722110.9361.0047.06A
原子2040CSERA48740.435-8.289111.3321.0039.94A
原子2041OSERA48739.356-8.212111.9071.0039.21A
原子2042NPROA48840.942-7.262110.6571.0038.82A
原子2043CDPROA48842.043-7.283109.6891.0039.33A
原子2044CAPROA48840.241-5.979110.6151.0039.93A
原子2045CBPROA48841.164-5.116109.7821.0039.49A
原子2046CGPROA48841.701-6.098108.8161.0041.30A
原子2047CPROA48838.829-5.984110.0701.0041.67A
原子2048OPROA48838.402-6.947109.4381.0043.18A
原子2049NTRPA48938.117-4.893110.3491.0043.88A
原子2050CATRPA48936.746-4.677109.9011.0047.06A
原子2051CBTRPA48936.152-3.428110.5671.0046.53A
原子2052CGTRPA48936.080-3.440112.0961.0045.24A
原子2053CD2TRPA48935.397-2.490112.9201.0042.86A
原子2054CE2TRPA48935.563-2.900114.2591.0041.77A
原子2055CE3TRPA48934.656-1.333112.6541.0041.28A
原子2056CD1TRPA48936.625-4.360112.9511.0044.41A
原子2057NE1TRPA48936.316-4.042114.2511.0041.87A
原子2058CZ2TRPA48935.015-2.198115.3251.0041.24A
原子2059CZ3TRPA48934.112-0.637113.7141.0040.96A
原子2060CH2TRPA48934.293-1.071115.0331.0041.46A
原子2061CTRPA48936.887-4.418108.4111.0050.21A
原子2062OTRPA48937.864-3.798107.9831.0052.40A
原子2063NALAA49035.933-4.882107.6141.0052.45A
原子2064CAALAA49036.027-4.675106.1721.0053.94A
原子2065CBALAA49034.768-5.189105.4811.0055.37A
原子2066CALAA49036.227-3.196105.8651.0054.42A
原子2067OALAA49035.626-2.331106.5171.0054.36A
原子2068NASPA49137.085-2.900104.8921.0053.83A
原子2069CAASPA49137.316-1.512104.5311.0053.96A
原子2070CBASPA49138.257-1.403103.3301.0055.91A
原子2071CGASPA49139.706-1.648103.6971.0058.03A
原子2072OD1ASPA49140.022-1.605104.9061.0061.51A
原子2073OD2ASPA49140.532-1.869102.7811.0057.46A
原子2074CASPA49135.980-0.893104.1781.0053.51A
原子2075OASPA49135.152-1.530103.5311.0054.23A
原子2076NGLYA49235.7620.341104.6111.0052.79A
原子2077CAGLYA49234.5171.010104.2961.0052.49A
原子2078CGLYA49233.4840.808105.3681.0051.77A
原子2079OGLYA49232.3381.225105.2271.0051.40A
原子2080NTHRA49333.8800.160106.4501.0053.28A
原子2081CATHRA49332.934-0.051107.5261.0055.47A
原子2082CBTHRA49333.385-1.162108.5071.0055.64A
原子2083OG1THRA49333.597-2.390107.8011.0055.21A
原子2084CG2THRA49332.314-1.383109.5611.0054.85A
原子2085CTHRA49332.8151.251108.3031.0056.44A
原子2086OTHRA49333.8091.938108.5471.0056.20A
原子2087NPROA49431.5891.627108.6651.0057.37A
原子2088CDPROA49430.3071.093108.1841.0057.46A
原子2089CAPROA49431.3842.855109.4241.0059.92A
原子2090CBPROA49429.8722.925109.5461.0058.18A
原子2091CGPROA49429.4172.293108.2891.0057.22A
原子2092CPROA49432.0532.669110.7751.0063.55A
原子2093OPROA49432.0731.563111.3081.0064.12A
原子2094NCYSA49532.6043.744111.3221.0068.17A
原子2095CACYSA49533.2773.690112.6171.0073.40A
原子2096CCYSA49533.2485.077113.2241.0075.35A
原子2097OCYSA49533.9375.362114.2061.0075.47A
原子2098CBCYSA49534.7313.236112.4431.0076.30A
原子2099SGCYSA49535.7214.303111.3421.0081.04A
原子2100NGLYA49632.4425.939112.6181.0078.07A
原子2101CAGLYA49632.3297.304113.0821.0081.37A
原子2102CGLYA49631.1317.973112.4521.0082.92A
原子2103OGLYA49630.7197.586111.3641.0083.32A
原子2104NPROA49730.5598.992113.1081.0084.40A
原子2105CDPROA49731.1879.700114.2391.0085.31A
原子2106CAPROA49729.3879.727112.6201.0084.92A
原子2107CBPROA49729.50911.060113.3371.0085.20A
原子2108CGPROA49730.11010.657114.6571.0086.06A
原子2109CPROA49729.3809.875111.0991.0085.35A
原子2110OPROA49728.3419.748110.4361.0085.06A
原子2111NALAA49830.56510.136110.5581.0084.59A
原子2112CAALAA49830.76010.304109.1261.0083.41A
原子2113CBALAA49830.43611.739108.7181.0083.36A
原子2114CALAA49832.2279.977108.8681.0082.75A
原子2115OALAA49832.90710.629108.0751.0081.48A
原子2116NGLNA49932.7088.960109.5741.0082.03A
原子2117CAGLNA49934.0898.517109.4431.0081.31A
原子2118CBGLNA49934.9039.004110.6411.0083.77A
原子2119CGGLNA49934.65210.466111.0011.0087.54A
原子2120CDGLNA49933.93510.638112.3351.0089.45A
原子2121OE1GLNA49933.52111.742112.6951.0091.13A
原子2122NE2GLNA49933.7959.549113.0761.0090.03A
原子2123CGLNA49934.0876.992109.4081.0079.22A
原子2124OGLNA49933.5296.361110.2991.0079.64A
原子2125NALAA50034.6966.402108.3811.0076.54A
原子2126CAALAA50034.7574.938108.2411.0072.98A
原子2127CBALAA50034.0894.508106.9501.0073.91A
原子2128CALAA50036.2224.513108.2381.0070.05A
原子2129OALAA50037.0695.288108.6711.0069.90A
原子2130NCYSA50136.5453.303107.7761.0066.98A
原子2131CACYSA50137.9602.916107.7741.0065.82A
原子2132CCYSA50138.6092.075106.6811.0065.44A
原子2133OCYSA50137.9531.449105.8471.0065.73A
原子2134CBCYSA50138.3452.277109.1001.0065.26A
原子2135SGCYSA50137.1961.054109.7971.0065.62A
原子2136NMETA50239.9412.070106.7391.0064.11A
原子2137CAMETA50240.8011.346105.8111.0062.49A
原子2138CBMETA50241.3252.298104.7321.0062.13A
原子2139CGMETA50240.2573.003103.9191.0063.56A
原子2140SDMETA50239.2441.874102.9581.0066.16A
原子2141CEMETA50240.3731.509101.5291.0064.10A
原子2142CMETA50241.9850.787106.6031.0061.91A
原子2143OMETA50242.3431.327107.6391.0061.31A
原子2144NGLYA50342.586-0.297106.1211.0062.58A
原子2145CAGLYA50343.736-0.878106.7981.0063.44A
原子2146CGLYA50343.502-1.276108.2371.0065.01A
原子2147OGLYA50344.394-1.795108.9091.0063.89A
原子2148NGLYA50442.289-1.029108.7101.0067.52A
原子2149CAGLYA50441.938-1.371110.0761.0071.53A
原子2150CGLYA50442.247-0.206110.9831.0073.55A
原子2151OGLYA50442.752-0.381112.0871.0074.03A
原子2152NARGA50541.9370.993110.5111.0075.32A
原子2153CAARGA50542.2212.196111.2731.0077.44A
原子2154CBARGA50543.6482.638110.9561.0077.12A
原子2155CGARGA50544.6481.561111.3101.0076.62A
原子2156CDARGA50545.9491.694110.5561.0077.29A
原子2157NEARGA50546.4573.049110.6411.0078.73A
原子2158CZARGA50547.7443.358110.5201.0080.20A
原子2159NH1ARGA50548.6562.402110.3141.0079.57A
原子2160NH2ARGA50548.1274.626110.5971.0082.12A
原子2161CARGA50541.2323.301110.9421.0078.82A
原子2162OARGA50541.4314.044109.9801.0079.52A
原子2163NCYSA50640.1733.410111.7401.0079.88A
原子2164CACYSA50639.1464.426111.5181.0081.15A
原子2165CCYSA50639.7835.715110.9941.0081.38A
原子2166OCYSA50640.8096.155111.5081.0080.72A
原子2167CBCYSA50638.3834.702112.8221.0081.11A
原子2168SGCYSA50636.7835.552112.5611.0084.33A
原子2169NLEUA50739.1806.310109.9691.0082.25A
原子2170CALEUA50739.7177.532109.3811.0082.79A
原子2171CBLEUA50740.9057.179108.4961.0082.63A
原子2172CGLEUA50742.2577.836108.7391.0084.69A
原子2173CD1LEUA50743.2326.799109.3231.0084.58A
原子2174CD2LEUA50742.7658.410107.4081.0084.91A
原子2175CLEUA50738.6688.237108.5211.0084.00A
原子2176OLEUA50737.4708.198108.8281.0083.85A
原子2177NHISA50839.1398.871107.4421.0085.74A
原子2178CAHISA50838.2939.567106.4641.0087.62A
原子2179CBHISA50836.98110.052107.1061.0090.03A
原子2180CGHISA50835.7809.871106.2261.0091.31A
原子2181CD2HISA50834.8568.881106.1701.0091.62A
原子2182ND1HISA50835.46310.748105.2111.0091.41A
原子2183CE1HISA50834.39810.305104.5681.0091.89A
原子2184NE2HISA50834.0109.173105.1291.0091.92A
原子2185CHISA50839.03110.742105.8271.0087.23A
原子2186OHISA50839.75411.482106.4981.0086.99A
原子2187ZNZNA151.821-18.105101.2281.0062.69A
原子2188CACAA243.644-14.98879.0411.0034.17A
原子2189CACAA340.206-16.27776.5291.0056.01A
原子2190CBLEUB216-0.154-23.03167.7811.0058.89B
原子2191CGLEUB216-1.406-23.18568.6541.0060.55B
原子2192CD1LEUB216-1.505-22.01369.6381.0060.42B
原子2193CD2LEUB216-2.642-23.25567.7651.0062.36B
原子2194CLEUB2161.623-23.68066.1881.0056.21B
原子2195OLEUB2162.406-22.91366.7411.0057.50B
原子2196NLEUB2160.777-25.33767.8091.0058.04B
原子2197CALEUB2160.399-24.18866.9351.0057.17B
原子2198NSERB2171.813-24.09764.9461.0054.01B
原子2199CASERB2172.959-23.58464.2131.0053.86B
原子2200CBSERB2172.876-23.97662.7411.0054.46B
原子2201OGSERB2171.640-23.56462.1871.0056.55B
原子2202CSERB2172.887-22.06564.3431.0052.67B
原子2203OSERB2171.818-21.48064.2141.0053.48B
原子2204NARGB2184.014-21.42864.6251.0051.35B
原子2205CAARGB2184.048-19.97664.7621.0049.08B
原子2206CBARGB2184.419-19.59366.1931.0048.22B
原子2207CGARGB2183.282-19.66767.2061.0046.79B
原子2208CDARGB2183.812-19.23168.5591.0045.61B
原子2209NEARGB2182.801-18.65469.4291.0044.41B
原子2210CZARGB2181.884-19.36270.0651.0048.18B
原子2211NH1ARGB2181.856-20.68469.9221.0048.92B
原子2212NH2ARGB2181.000-18.74870.8471.0049.39B
原子2213CARGB2185.058-19.37863.7851.0048.63B
原子2214OARGB2186.123-19.94763.5551.0048.94B
原子2215NPHEB2194.728-18.22963.2101.0048.11B
原子2216CAPHEB2195.620-17.59462.2441.0047.39B
原子2217CBPHEB2194.966-17.52360.8641.0049.70B
原子2218CGPHEB2194.262-18.78460.4451.0052.42B
原子2219CD1PHEB2193.159-19.26261.1601.0054.20B
原子2220CD2PHEB2194.688-19.48759.3191.0052.94B
原子2221CE1PHEB2192.496-20.41960.7561.0054.51B
原子2222CE2PHEB2194.032-20.64558.9041.0053.55B
原子2223CZPHEB2192.936-21.11259.6231.0054.67B
原子2224CPHEB2195.946-16.18062.6761.0046.29B
原子2225OPHEB2195.100-15.47563.2271.0045.98B
原子2226NVALB2207.176-15.76562.4171.0045.43B
原子2227CAVALB2207.598-14.42362.7661.0046.43B
原子2228CBVALB2208.878-14.44463.6431.0043.74B
原子2229CG1VALB2209.460-13.05863.7491.0043.39B
原子2230CG2VALB2208.541-14.94565.0351.0040.86B
原子2231CVALB2207.842-13.62061.4891.0050.01B
原子2232OVALB2208.930-13.67060.8951.0050.39B
原子2233NGLUB2216.802-12.91261.0481.0052.65B
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原子2235CBGLUB2215.527-11.47559.5471.0055.98B
原子2236CGGLUB2214.602-12.48858.8611.0062.13B
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原子2240CGLUB2217.952-11.01260.1871.0054.62B
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原子2245OG1THRB22211.297-11.92561.2401.0057.07B
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原子2247CTHRB22210.623-9.14258.8691.0056.37B
原子2248OTHRB22210.639-9.33657.6471.0056.91B
原子2249NLEUB22310.974-7.99359.4421.0056.37B
原子2250CALEUB22311.415-6.83558.6801.0057.11B
原子2251CBLEUB22310.769-5.55659.2311.0056.79B
原子2252CGLEUB22311.384-4.22458.7801.0055.74B
原子2253CD1LEUB22311.249-4.06757.2831.0055.45B
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原子2255CLEUB22312.935-6.74058.8061.0057.52B
原子2256OLEUB22313.457-6.47059.8861.0059.51B
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原子2258CAVALB22415.103-6.90057.7231.0056.49B
原子2259CBVALB22415.723-8.04156.8831.0054.32B
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原子2262CVALB22415.530-5.54357.1631.0057.73B
原子2263OVALB22415.231-5.21356.0221.0058.64B
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原子2265CAVALB22516.659-3.42657.5671.0058.68B
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原子2567CG2VALB2658.082-17.14557.5451.0054.00B
原子2568CVALB26510.231-14.03357.4061.0051.83B
原子2569OVALB2659.688-13.11358.0111.0051.90B
原子2570NVALB26611.112-13.83856.4361.0051.69B
原子2571CAVALB26611.465-12.49156.0251.0054.30B
原子2572CBVALB26612.795-12.48255.2161.0056.15B
原子2573CG1VALB26613.194-11.05354.8851.0056.70B
原子2574CG2VALB26613.908-13.15456.0101.0056.24B
原子2575CVALB26610.317-12.00555.1321.0054.63B
原子2576OVALB26610.110-12.54354.0401.0055.07B
原子2577NTHRB2679.561-11.00355.5791.0053.99B
原子2578CATHRB2678.445-10.52254.7621.0054.08B
原子2579CBTHRB2677.176-10.25455.6051.0053.31B
原子2580OG1THRB2677.292-9.00656.2951.0053.73B
原子2581CG2THRB2676.973-11.37356.6021.0052.65B
原子2582CTHRB2678.769-9.28053.9561.0053.54B
原子2583OTHRB2678.081-8.95852.9951.0053.90B
原子2584NARGB2689.812-8.57254.3551.0053.29B
原子2585CAARGB26810.236-7.38853.6261.0054.73B
原子2586CBARGB2689.191-6.27053.7261.0050.95B
原子2587CGARGB2688.582-6.05855.0741.0046.99B
原子2588CDARGB2687.441-5.05354.9431.0046.49B
原子2589NEARGB2687.975-3.76754.5171.0043.46B
原子2590CZARGB2687.432-2.58354.7801.0040.63B
原子2591NH1ARGB2686.301-2.47755.4681.0037.12B
原子2592NH2ARGB2688.079-1.49054.4101.0038.54B
原子2593CARGB26811.597-6.91254.1131.0056.90B
原子2594OARGB26811.847-6.86155.3171.0057.80B
原子2595NLEUB26912.488-6.60853.1681.0057.51B
原子2596CALEUB26913.825-6.14453.5071.0057.55B
原子2597CBLEUB26914.880-7.24553.2081.0057.71B
原子2598CGLEUB26915.601-7.53951.8791.0057.87B
原子2599CD1LEUB26916.632-6.46051.6071.0056.88B
原子2600CD2LEUB26916.318-8.89351.9541.0055.71B
原子2601CLEUB26914.148-4.84852.7711.0057.99B
原子2602OLEUB26914.273-4.82851.5501.0059.31B
原子2603NVALB27014.267-3.76253.5311.0057.94B
原子2604CAVALB27014.579-2.44852.9721.0056.45B
原子2605CBVALB27013.735-1.34653.6511.0056.13B
原子2606CG1VALB27012.309-1.83553.8291.0055.27B
原子2607CG2VALB27014.348-0.94654.9961.0054.63B
原子2608CVALB27016.055-2.10353.1641.0055.71B
原子2609OVALB27016.666-2.46654.1661.0056.24B
原子2610NILEB27116.629-1.40752.1951.0055.01B
原子2611CAILEB27118.022-1.00552.2891.0054.77B
原子2612CBILEB27118.828-1.47751.0851.0053.53B
原子2613CG2ILEB27120.276-1.07451.2621.0052.51B
原子2614CG1ILEB27118.681-2.99250.9241.0053.55B
原子2615CD1ILEB27119.205-3.53749.5921.0053.45B
原子2616CILEB27118.0220.51252.2971.0055.40B
原子2617OILEB27117.5311.13551.3581.0057.36B
原子2618NLEUB27218.5731.10453.3491.0054.81B
原子2619CALEUB27218.6122.55853.4741.0053.90B
原子2620CBLEUB27218.8162.93554.9481.0052.90B
原子2621CGLEUB27217.8082.28855.9061.0052.30B
原子2622CD1LEUB27217.7603.06057.2121.0051.28B
原子2623CD2LEUB27216.4272.28255.2721.0052.91B
原子2624CLEUB27219.6603.26052.5991.0052.69B
原子2625OLEUB27220.5522.62752.0361.0051.62B
原子2626NGLYB27817.0365.84757.5061.0076.88B
原子2627CAGLYB27816.2336.82458.2141.0077.38B
原子2628CGLYB27816.7447.03059.6251.0077.60B
原子2629OGLYB27817.0498.15760.0081.0078.75B
原子2630NPROB27916.8535.95960.4241.0077.11B
原子2631CDPROB27916.5654.56360.0721.0076.40B
原子2632CAPROB27917.3396.05461.8051.0077.26B
原子2633CBPROB27917.1174.64662.3611.0076.24B
原子2634CGPROB27916.1983.99661.3971.0076.31B
原子2635CPROB27918.8206.41661.8341.0078.00B
原子2636OPROB27919.5016.37060.8131.0077.53B
原子2637NGLNB28019.3216.77363.0091.0078.99B
原子2638CAGLNB28020.7277.10363.1231.0080.10B
原子2639CBGLNB28020.9208.44463.8331.0081.65B
原子2640CGGLNB28020.2178.58265.1521.0083.91B
原子2641CDGLNB28020.4239.96265.7421.0085.25B
原子2642OE1GLNB28019.90110.28466.8121.0087.02B
原子2643NE2GLNB28021.19210.79165.0411.0085.54B
原子2644CGLNB28021.5036.01763.8311.0079.94B
原子2645OGLNB28021.3385.79165.0351.0078.97B
原子2646NVALB28122.3365.33663.0541.0080.12B
原子2647CAVALB28123.1784.27563.5691.0081.04B
原子2648CBVALB28123.6763.34262.4401.0082.21B
原子2649CG1VALB28122.6472.27262.1691.0084.51B
原子2650CG2VALB28123.9564.12461.1751.0082.07B
原子2651CVALB28124.3874.87864.2511.0080.53B
原子2652OVALB28125.2735.42163.5991.0079.62B
原子2653NGLYB28224.4094.80065.5721.0081.04B
原子2654CAGLYB28225.5255.34666.3181.0082.20B
原子2655CGLYB28225.1266.50667.2131.0082.66B
原子2656OGLYB28224.0077.00167.1121.0081.98B
原子2657NPROB28326.0386.98668.0731.0083.22B
原子2658CDPROB28325.8948.16468.9511.0083.03B
原子2659CAPROB28327.3896.42768.1661.0083.20B
原子2660CBPROB28328.1487.53568.8761.0082.98B
原子2661CGPROB28327.1128.05469.8331.0082.52B
原子2662CPROB28327.4015.11368.9461.0083.01B
原子2663OPROB28328.3464.32068.8621.0082.32B
原子2664NSERB28426.3254.89269.6921.0083.04B
原子2665CASERB28426.2043.70770.5181.0083.68B
原子2666CBSERB28425.9194.12971.9521.0083.67B
原子2667OGSERB28426.7583.43772.8351.0084.62B
原子2668CSERB28425.1642.68570.0931.0083.71B
原子2669OSERB28424.2302.99469.3531.0084.11B
原子2670NALAB28525.3291.46170.5851.0083.56B
原子2671CAALAB28524.3930.38870.2771.0082.99B
原子2672CBALAB28524.920-0.92870.8031.0082.97B
原子2673CALAB28523.1010.73470.9741.0082.68B
原子2674OALAB28522.0200.66070.3941.0081.82B
原子2675NALAB28623.2271.12672.2321.0082.44B
原子2676CAALAB28622.0621.48473.0021.0082.72B
原子2677CBALAB28622.4812.04074.3311.0083.49B
原子2678CALAB28621.2472.50572.2351.0083.48B
原子2679OALAB28620.0222.44772.2351.0083.46B
原子2680NGLNB28721.9333.42771.5611.0084.51B
原子2681CAGLNB28721.2744.48470.7751.0085.04B
原子2682CBGLNB28722.2935.49070.2161.0087.99B
原子2683CGGLNB28723.3705.99771.1671.0090.52B
原子2684CDGLNB28722.8517.00072.1671.0091.23B
原子2685OE1GLNB28722.0057.84071.8471.0093.09B
原子2686NE2GLNB28723.3726.93273.3871.0090.49B
原子2687CGLNB28720.5513.89369.5791.0083.60B
原子2688OGLNB28719.3404.03669.4191.0083.15B
原子2689NTHRB28821.3343.25268.7221.0082.13B
原子2690CATHRB28820.8152.63567.5171.0081.07B
原子2691CBTHRB28821.8761.74366.8521.0081.22B
原子2692OG1THRB28823.0232.53466.5071.0081.71B
原子2693CG2THRB28821.3171.10565.5941.0081.82B
原子2694CTHRB28819.5711.80367.7751.0080.06B
原子2695OTHRB28818.6101.88067.0161.0079.89B
原子2696NLEUB28919.5701.01868.8481.0079.31B
原子2697CALEUB28918.4060.18269.1241.0077.97B
原子2698CBLEUB28918.608-0.65070.3961.0075.72B
原子2699CGLEUB28917.574-1.75370.6611.0073.55B
原子2700CD1LEUB28917.968-2.53371.8901.0072.59B
原子2701CD2LEUB28916.197-1.15470.8601.0074.14B
原子2702CLEUB28917.1811.06169.2651.0078.28B
原子2703OLEUB28916.2030.91868.5301.0079.67B
原子2704NARGB29017.2461.97370.2181.0078.18B
原子2705CAARGB29016.1532.88870.4701.0079.36B
原子2706CBARGB29016.5853.88171.5561.0081.15B
原子2707CGARGB29015.4674.23172.5021.0083.49B
原子2708CDARGB29015.9184.85473.8221.0086.03B
原子2709NEARGB29016.4733.88974.7351.0088.43B
原子2710CZARGB29016.1563.71776.0201.0090.38B
原子2711NH1ARGB29015.2314.44776.6741.0091.02B
原子2712NH2ARGB29016.8182.76876.6681.0092.34B
原子2713CARGB29015.7073.61469.1851.0078.70B
原子2714OARGB29014.5323.52868.7851.0079.06B
原子2715NSERB29116.6384.31868.5411.0077.41B
原子2716CASERB29116.3285.03267.3061.0075.83B
原子2717CBSERB29117.6195.51266.6241.0076.78B
原子2718OGSERB29117.3446.36065.5151.0076.88B
原子2719CSERB29115.5734.07966.3811.0074.64B
原子2720OSERB29114.4024.29866.0771.0075.28B
原子2721NPHEB29216.2413.01265.9541.0073.18B
原子2722CAPHEB29215.6392.03265.0581.0071.75B
原子2723CBPHEB29216.5830.85064.8721.0071.46B
原子2724CGPHEB29216.088-0.16563.8891.0071.24B
原子2725CD1PHEB29216.180-0.06962.5231.0070.75B
原子2726CD2PHEB29215.502-1.34764.3291.0071.38B
原子2727CE1PHEB29215.695-0.85961.6121.0070.65B
原子2728CE2PHEB29215.016-2.27963.4281.0070.12B
原子2729CZPHEB29215.111-2.03662.0671.0070.95B
原子2730CPHEB29214.2841.51865.5361.0070.96B
原子2731OPHEB29213.3641.34064.7411.0070.60B
原子2732NCYSB29314.1581.27566.8351.0070.72B
原子2733CACYSB29312.9010.77267.3691.0070.87B
原子2734CCYSB29311.7591.72167.0471.0070.84B
原子2735OCYSB29310.6761.30266.6351.0070.05B
原子2736CBCYSB29313.0020.55868.8841.0071.01B
原子2737SGCYSB29312.118-0.94769.4061.0070.08B
原子2738NALAB29412.0123.00667.2211.0071.90B
原子2739CAALAB29410.9994.00066.9381.0074.07B
原子2740CBALAB29411.4105.32867.5471.0074.69B
原子2741CALAB29410.7754.14165.4271.0074.86B
原子2742OALAB2949.6354.16564.9631.0075.14B
原子2743NTRPB29511.8624.22164.6661.0075.62B
原子2744CATRPB29511.7794.35663.2111.0077.26B
原子2745CBTRPB29513.1794.37162.6001.0077.76B
原子2746CGTRPB29513.2254.46361.0891.0077.75B
原子2747CD2TRPB29513.2463.37560.1531.0078.37B
原子2748CE2TRPB29513.3843.93658.8651.0078.71B
原子2749CE3TRPB29513.1641.98060.2771.0079.14B
原子2750CD1TRPB29513.3405.59960.3491.0077.89B
原子2751NE1TRPB29513.4425.29559.0151.0077.90B
原子2752CZ2TRPB29513.4453.15357.7041.0079.85B
原子2753CZ3TRPB29513.2271.19859.1191.0079.76B
原子2754CH2TRPB29513.3651.79257.8501.0079.84B
原子2755CTRPB29511.0053.20662.5941.0078.31B
原子2756OTRPB29510.1583.41461.7301.0079.68B
原子2757NGLNB29611.3191.99163.0271.0078.91B
原子2758CAGLNB29610.6660.80362.5011.0079.10B
原子2759CBGLNB29611.114-0.42263.3021.0079.56B
原子2760CGGLNB29610.141-1.58463.3191.0079.34B
原子2761CDGLNB2969.280-1.55764.5571.0079.65B
原子2762OE1GLNB2969.783-1.32365.6511.0079.08B
原子2763NE2GLNB2967.979-1.79964.4001.0079.79B
原子2764CGLNB2969.1510.94862.5101.0079.38B
原子2765OGLNB2968.4840.54161.5591.0077.91B
原子2766NARGB2978.6161.55563.5681.0080.80B
原子2767CAARGB2977.1721.76763.6951.0081.75B
原子2768CBARGB2976.8772.65564.9091.0083.28B
原子2769CGARGB2976.9661.91466.2221.0085.50B
原子2770CDARGB2975.5931.60066.7951.0087.17B
原子2771NEARGB2975.1022.66667.6631.0089.33B
原子2772CZARGB2975.7893.17368.6911.0091.22B
原子2773NH1ARGB2977.0102.72468.9951.0093.38B
原子2774NH2ARGB2975.2614.14069.4331.0091.82B
原子2775CARGB2976.5362.37962.4501.0080.94B
原子2776OARGB2975.3652.13362.1621.0081.22B
原子2777NGLYB2987.3203.16161.7121.0080.49B
原子2778CAGLYB2986.8253.81460.5161.0079.05B
原子2779CGLYB2986.5192.87459.3731.0078.25B
原子2780OGLYB2985.6313.14958.5671.0080.17B
原子2781NLEUB2997.2471.76859.2851.0076.54B
原子2782CALEUB2997.0100.82058.2051.0075.05B
原子2783CBLEUB2998.3170.13557.8001.0075.62B
原子2784CGLEUB2999.5860.98857.7061.0075.75B
原子2785CD1LEUB29910.6830.17057.0521.0074.09B
原子2786CD2LEUB2999.3222.25456.9051.0076.58B
原子2787CLEUB2995.986-0.23458.6051.0073.77B
原子2788OLEUB2995.768-1.20257.8741.0072.46B
原子2789NASNB3005.358-0.03459.7651.0074.05B
原子2790CAASNB3004.357-0.97060.2971.0075.19B
原子2791CBASNB3004.616-1.25261.7821.0073.92B
原子2792CGASNB3004.703-2.73762.0911.0072.64B
原子2793OD1ASNB3004.190-3.57461.3421.0069.74B
原子2794ND2ASNB3005.349-3.07163.2071.0072.32B
原子2795CASNB3002.924-0.46760.1361.0075.98B
原子2796OASNB3002.5750.63360.5801.0076.50B
原子2797NTHRB3012.106-1.30659.5091.0076.39B
原子2798CATHRB3010.704-1.01259.2541.0075.14B
原子2799CBTHRB3010.172-1.87058.0881.0075.81B
原子2800OG1THRB3010.074-3.24458.4861.0076.38B
原子2801CG2THRB3011.121-1.77856.8941.0075.07B
原子2802CTHRB301-0.120-1.28660.5091.0074.32B
原子2803OTHRB3010.076-2.28761.1911.0074.39B
原子2804NPROB302-1.067-0.40260.8181.0073.73B
原子2805CDPROB302-1.4730.73659.9811.0073.29B
原子2806CAPROB302-1.927-0.53261.9981.0073.07B
原子2807CBPROB302-2.9120.62261.8281.0073.73B
原子2808CGPROB302-2.9400.83960.3051.0073.95B
原子2809CPROB302-2.618-1.88362.1811.0071.99B
原子2810OPROB302-2.982-2.26363.2971.0070.34B
原子2811NGLUB303-2.781-2.61761.0911.0071.85B
原子2812CAGLUB303-3.449-3.90161.1431.0073.20B
原子2813CBGLUB303-4.723-3.81360.3121.0074.73B
原子2814CGGLUB303-5.644-4.99860.4571.0078.11B
原子2815CDGLUB303-7.093-4.63760.2291.0079.12B
原子2816OE1GLUB303-7.637-3.84261.0301.0079.98B
原子2817OE2GLUB303-7.681-5.15059.2471.0078.22B
原子2818CGLUB303-2.535-4.98860.5981.0073.49B
原子2819OGLUB303-1.704-4.71659.7421.0074.70B
原子2820NASPB304-2.699-6.21661.0911.0073.30B
原子2821CAASPB304-1.891-7.36960.6631.0073.14B
原子2822CBASPB304-1.906-8.44961.7361.0074.64B
原子2823CGASPB304-3.299-8.73162.2381.0076.64B
原子2824OD1ASPB304-3.925-7.79762.7881.0078.43B
原子2825OD2ASPB304-3.784-9.87362.1031.0076.69B
原子2826CASPB304-2.429-7.95459.3641.0071.97B
原子2827OASPB304-1.901-8.93058.8391.0072.23B
原子2828NSERB305-3.501-7.36158.8631.0070.34B
原子2829CASERB305-4.094-7.79157.6151.0069.47B
原子2830CBSERB305-5.356-6.96257.3361.0069.32B
原子2831OGSERB305-6.275-7.03958.3901.0067.60B
原子2832CSERB305-3.053-7.53656.5261.0068.95B
原子2833OSERB305-2.524-8.45355.8931.0068.36B
原子2834NASPB306-2.761-6.25856.3421.0069.04B
原子2835CAASPB306-1.802-5.80155.3521.0070.72B
原子2836CBASPB306-1.253-4.45455.7751.0071.84B
原子2837CGASPB306-0.925-3.57654.5991.0073.88B
原子2838OD1ASPB3060.071-3.85853.8871.0073.22B
原子2839OD2ASPB306-1.674-2.59954.3871.0076.23B
原子2840CASPB306-0.649-6.76655.1421.0071.57B
原子2841OASPB3060.021-7.15256.0941.0071.54B
原子2842NPROB307-0.406-7.16853.8821.0072.20B
原子2843CDPROB307-1.252-6.95552.6961.0071.25B
原子2844CAPROB3070.682-8.09753.5671.0073.67B
原子2845CBPROB3070.527-8.31252.0571.0072.82B
原子2846CGPROB307-0.936-8.17351.8641.0071.69B
原子2847CPROB3072.059-7.53953.9321.0074.56B
原子2848OPROB3073.074-8.23653.8341.0075.16B
原子2849NASPB3082.106-6.27554.3391.0075.13B
原子2850CAASPB3083.385-5.66754.6971.0075.61B
原子2851CBASPB3083.601-4.38353.8971.0076.93B
原子2852CGASPB3083.836-4.66752.4301.0077.65B
原子2853OD1ASPB3084.631-3.93851.8051.0079.09B
原子2854OD2ASPB3083.218-5.62151.9091.0077.37B
原子2855CASPB3083.571-5.41256.1791.0075.48B
原子2856OASPB3084.595-4.86956.5931.0077.51B
原子2857NHISB3092.585-5.79556.9791.0073.56B
原子2858CAHISB3092.727-5.64358.4161.0071.01B
原子2859CBHISB3091.437-6.01459.1311.0070.68B
原子2860CGHISB3091.561-6.03260.6231.0071.01B
原子2861CD2HISB3090.823-5.44161.5911.0070.73B
原子2862ND1HISB3092.567-6.71061.2781.0072.07B
原子2863CE1HISB3092.448-6.53262.5811.0070.97B
原子2864NE2HISB3091.396-5.76462.7981.0070.31B
原子2865CHISB3093.806-6.65158.8001.0069.69B
原子2866OHISB3093.913-7.71458.1751.0070.26B
原子2867NPHEB3104.610-6.32059.8081.0066.62B
原子2868CAPHEB3105.660-7.23260.2611.0063.31B
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原子3171NGLYB35230.473-10.81459.4031.0049.42B
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原子3173CGLYB35229.443-12.93758.8401.0046.60B
原子3174OGLYB35228.468-12.54159.4831.0045.17B
原子3175NLEUB35329.490-14.12958.2601.0045.01B
原子3176CALEUB35328.355-15.03058.2991.0043.92B
原子3177CBLEUB35328.685-16.30457.5111.0043.27B
原子3178CGLEUB35328.772-16.16355.9861.0041.32B
原子3179CD1LEUB35327.737-17.04155.3751.0041.46B
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原子3181CLEUB35327.907-15.34859.7081.0044.39B
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原子3183NGLNB35428.813-15.22260.6681.0047.57B
原子3184CAGLNB35428.430-15.53162.0291.0049.15B
原子3185CBGLNB35429.675-15.71162.9201.0050.42B
原子3186CGGLNB35430.505-14.54763.2781.0052.80B
原子3187CDGLNB35431.645-14.21062.3431.0054.32B
原子3188OE1GLNB35432.584-13.54362.7721.0056.62B
原子3189NE2GLNB35431.566-14.62161.0771.0053.07B
原子3190CGLNB35427.387-14.56562.6071.0048.33B
原子3191OGLNB35426.811-14.82263.6631.0049.45B
原子3192NSERB35527.101-13.48661.8811.0047.62B
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原子3194CBSERB35525.996-11.35961.3331.0050.13B
原子3195OGSERB35525.959-11.80159.9871.0055.04B
原子3196CSERB35524.725-13.28762.3691.0046.80B
原子3197OSERB35523.743-12.78862.9351.0047.16B
原子3198NALAB35624.677-14.48261.7831.0044.40B
原子3199CAALAB35623.465-15.29161.8291.0041.91B
原子3200CBALAB35623.675-16.59261.0751.0041.64B
原子3201CALAB35623.238-15.57663.3141.0041.05B
原子3202OALAB35622.158-15.34863.8671.0040.38B
原子3203NPHEB35724.282-16.06663.9631.0039.46B
原子3204CAPHEB35724.187-16.36665.3661.0039.61B
原子3205CBPHEB35725.481-17.01965.8271.0041.55B
原子3206CGPHEB35725.605-18.45265.4051.0045.03B
原子3207CD1PHEB35726.596-18.86064.5221.0046.79B
原子3208CD2PHEB35724.693-19.39765.8691.0047.96B
原子3209CE1PHEB35726.675-20.20264.1011.0048.62B
原子3210CE2PHEB35724.758-20.73465.4611.0049.64B
原子3211CZPHEB35725.753-21.13864.5731.0049.07B
原子3212CPHEB35723.851-15.13266.1991.0040.03B
原子3213OPHEB35722.973-15.18167.0781.0039.12B
原子3214NTHRB35824.524-14.01865.9281.0040.10B
原子3215CATHRB35824.237-12.80566.6841.0042.61B
原子3216CBTHRB35825.198-11.68566.3311.0043.90B
原子3217OG1THRB35825.399-11.68064.9241.0051.80B
原子3218CG2THRB35826.543-11.90366.9971.0049.22B
原子3219CTHRB35822.811-12.35366.4221.0041.87B
原子3220OTHRB35822.219-11.64167.2341.0044.18B
原子3221NALAB35922.251-12.77165.2921.0040.01B
原子3222CAALAB35920.868-12.42964.9891.0037.64B
原子3223CBALAB35920.609-12.55563.5151.0038.86B
原子3224CALAB35919.975-13.39765.7631.0036.45B
原子3225OALAB35918.994-13.00366.4031.0032.51B
原子3226NALAB36020.329-14.67565.7071.0036.96B
原子3227CAALAB36019.560-15.68466.4131.0038.96B
原子3228CBALAB36020.237-17.02366.3081.0039.02B
原子3229CALAB36019.499-15.26167.8651.0039.90B
原子3230OALAB36018.434-15.23968.4761.0039.75B
原子3231NHISB36120.666-14.91168.3991.0040.42B
原子3232CAHISB36120.796-14.49969.7821.0038.31B
原子3233CBHISB36122.229-14.06870.0581.0036.94B
原子3234CGHISB36122.511-13.82271.5051.0038.98B
原子3235CD2HISB36122.953-12.71572.1481.0038.14B
原子3236ND1HISB36122.403-14.80972.4641.0039.94B
原子3237CE1HISB36122.776-14.32073.6341.0038.53B
原子3238NE2HISB36123.115-13.05373.4701.0039.33B
原子3239CHISB36119.841-13.38370.1801.0037.39B
原子3240OHISB36119.055-13.54671.1151.0036.30B
原子3241NGLNB36219.909-12.26069.4651.0037.17B
原子3242CAGLNB36219.060-11.10469.7471.0035.86B
原子3243CBGLNB36219.361-9.96868.7771.0036.17B
原子3244CGGLNB36220.826-9.51568.7731.0035.03B
原子3245CDGLNB36221.338-9.19670.1581.0034.04B
原子3246OE1GLNB36220.685-8.48970.9281.0033.40B
原子3247NE2GLNB36222.515-9.71870.4861.0034.34B
原子3248CGLNB36217.603-11.48269.6601.0035.46B
原子3249OGLNB36216.792-11.05370.4741.0033.95B
原子3250NLEUB36317.263-12.28768.6671.0038.28B
原子3251CALEUB36315.884-12.73768.5381.0041.26B
原子3252CBLEUB36315.716-13.59667.2821.0041.31B
原子3253CGLEUB36315.671-12.75266.0111.0042.24B
原子3254CD1LEUB36315.797-13.59764.7451.0040.46B
原子3255CD2LEUB36314.363-11.98666.0491.0043.50B
原子3256CLEUB36315.527-13.54769.7811.0042.00B
原子3257OLEUB36314.426-13.41970.3271.0042.12B
原子3258NGLYB36416.476-14.37170.2311.0043.34B
原子3259CAGLYB36416.258-15.19771.4111.0043.23B
原子3260CGLYB36415.734-14.34472.5431.0042.92B
原子3261OGLYB36414.720-14.65673.1771.0040.67B
原子3262NHISB36516.449-13.25272.7891.0042.82B
原子3263CAHISB36516.058-12.31273.8121.0043.89B
原子3264CBHISB36516.998-11.11873.8281.0046.19B
原子3265CGHISB36518.236-11.33674.6271.0049.10B
原子3266CD2HISB36519.536-11.13874.3131.0050.69B
原子3267ND1HISB36518.213-11.76575.9361.0051.09B
原子3268CE1HISB36519.451-11.81976.3951.0053.04B
原子3269NE2HISB36520.272-11.44375.4301.0051.28B
原子3270CHISB36514.662-11.82673.4851.0043.87B
原子3271OHISB36513.804-11.76074.3611.0043.39B
原子3272NVALB36614.433-11.47172.2251.0043.30B
原子3273CAVALB36613.125-10.97371.8431.0043.47B
原子3274CBVALB36613.039-10.72270.3441.0044.68B
原子3275CG1VALB36611.705-10.04570.0161.0045.58B
原子3276CG2VALB36614.215-9.86769.8951.0042.96B
原子3277CVALB36612.021-11.93772.2601.0043.63B
原子3278OVALB36610.932-11.50472.6291.0044.16B
原子3279NPHEB36712.285-13.24172.2011.0043.74B
原子3280CAPHEB36711.270-14.21272.6281.0043.80B
原子3281CBPHEB36711.461-15.55971.9391.0040.57B
原子3282CGPHEB36710.765-15.65670.6161.0037.22B
原子3283CD1PHEB36711.359-15.17069.4621.0034.33B
原子3284CD2PHEB3679.489-16.20570.5311.0035.30B
原子3285CE1PHEB36710.694-15.23268.2531.0033.48B
原子3286CE2PHEB3678.818-16.26769.3171.0032.42B
原子3287CZPHEB3679.419-15.78268.1811.0032.65B
原子3288CPHEB36711.300-14.41474.1431.0045.63B
原子3289OPHEB36710.828-15.43374.6541.0045.77B
原子3290NASNB36811.873-13.43574.8431.0047.02B
原子3291CAASNB36811.997-13.42276.3001.0046.10B
原子3292CBASNB36810.632-13.68476.9341.0045.44B
原子3293CGASNB36810.617-13.37178.4151.0046.38B
原子3294OD1ASNB36811.023-12.28678.8301.0047.44B
原子3295ND2ASNB36810.152-14.31879.2201.0045.25B
原子3296CASNB36813.054-14.36976.9011.0046.05B
原子3297OASNB36812.986-14.72178.0851.0046.94B
原子3298NMETB36914.043-14.76376.1031.0044.49B
原子3299CAMETB36915.098-15.64776.5881.0043.64B
原子3300CBMETB36915.795-16.33275.4221.0043.27B
原子3301CGMETB36915.062-17.49374.8371.0042.40B
原子3302SDMETB36915.951-18.13973.4261.0042.10B
原子3303CEMETB36914.645-19.11572.7271.0040.35B
原子3304CMETB36916.154-14.89677.3731.0044.06B
原子3305OMETB36916.364-13.70077.1581.0044.73B
原子3306NLEUB37016.842-15.60078.2651.0044.00B
原子3307CALEUB37017.909-14.97679.0501.0043.72B
原子3308CBLEUB37017.656-15.14280.5521.0043.08B
原子3309CGLEUB37016.497-14.29881.0911.0042.43B
原子3310CD1LEUB37016.155-14.69182.5231.0041.79B
原子3311CD2LEUB37016.870-12.82280.9941.0042.73B
原子3312CLEUB37019.229-15.62878.6871.0043.13B
原子3313OLEUB37019.292-16.46277.7881.0043.15B
原子3314NHISB37120.288-15.23179.3751.0043.09B
原子3315CAHISB37121.595-15.81079.1281.0044.81B
原子3316CBHISB37122.675-14.82779.5401.0048.10B
原子3317CGHISB37122.812-13.68978.5901.0053.67B
原子3318CD2HISB37122.336-13.52377.3341.0055.78B
原子3319ND1HISB37123.512-12.54378.8921.0057.61B
原子3320CE1HISB37123.461-11.71977.8611.0059.17B
原子3321NE2HISB37122.753-12.29076.9031.0058.17B
原子3322CHISB37121.743-17.12679.8661.0043.98B
原子3323OHISB37121.185-17.29880.9371.0045.45B
原子3324NASPB37222.492-18.06179.3041.0043.03B
原子3325CAASPB37222.616-19.34779.9571.0044.74B
原子3326CBASPB37223.271-20.35279.0171.0044.99B
原子3327CGASPB37222.358-20.76977.8871.0045.31B
原子3328OD1ASPB37221.148-20.96278.1431.0045.56B
原子3329OD2ASPB37222.854-20.91776.7471.0044.62B
原子3330CASPB37223.335-19.36981.3071.0045.54B
原子3331OASPB37223.191-20.32982.0771.0044.63B
原子3332NASNB37324.088-18.31581.6011.0046.79B
原子3333CAASNB37324.846-18.22782.8431.0048.65B
原子3334CBASNB37326.172-17.52082.5711.0048.83B
原子3335CGASNB37325.988-16.04582.2711.0051.99B
原子3336OD1ASNB37324.986-15.64681.6851.0054.83B
原子3337ND2ASNB37326.955-15.22982.6671.0052.98B
原子3338CASNB37324.104-17.48783.9511.0050.41B
原子3339OASNB37324.673-17.24485.0081.0053.24B
原子3340NSERB37422.840-17.14083.7311.0050.96B
原子3341CASERB37422.070-16.39884.7351.0052.64B
原子3342CBSERB37420.932-15.63784.0641.0053.58B
原子3343OGSERB37419.907-16.53583.6721.0057.04B
原子3344CSERB37421.474-17.23885.8641.0053.74B
原子3345OSERB37421.305-18.44885.7381.0053.45B
原子3346NLYSB37521.134-16.56586.9581.0054.76B
原子3347CALYSB37520.547-17.21988.1141.0056.78B
原子3348CBLYSB37519.952-16.15189.0541.0059.78B
原子3349CGLYSB37519.233-16.66190.3161.0062.75B
原子3350CDLYSB37520.196-16.99191.4591.0064.83B
原子3351CELYSB37519.437-17.41592.7291.0066.43B
原子3352NZLYSB37520.346-17.83993.8471.0066.12B
原子3353CLYSB37519.479-18.25087.6911.0056.59B
原子3354OLYSB37519.643-19.45187.9281.0056.31B
原子3355NPROB37618.387-17.80687.0391.0056.00B
原子3356CDPROB37618.019-16.44786.6031.0054.64B
原子3357CAPROB37617.363-18.78086.6391.0054.98B
原子3358CBPROB37616.255-17.90286.0631.0053.55B
原子3359CGPROB37616.993-16.72885.5331.0054.11B
原子3360CPROB37617.824-19.86185.6681.0054.35B
原子3361OPROB37617.477-21.03285.8191.0053.33B
原子3362NCYSB37718.611-19.47984.6751.0054.41B
原子3363CACYSB37719.070-20.46083.7101.0055.99B
原子3364CCYSB37719.855-21.56284.4041.0056.06B
原子3365OCYSB37719.531-22.73784.2611.0055.83B
原子3366CBCYSB37719.930-19.79382.6351.0056.96B
原子3367SGCYSB37719.166-19.56280.9811.0058.95B
原子3368NILEB37820.881-21.17185.1561.0057.70B
原子3369CAILEB37821.738-22.11485.8901.0058.64B
原子3370CBILEB37822.527-21.38687.0351.0057.82B
原子3371CG2ILEB37823.095-22.40388.0161.0057.10B
原子3372CG1ILEB37823.643-20.51286.4461.0055.85B
原子3373CD1ILEB37824.766-21.28785.7841.0054.31B
原子3374CILEB37820.967-23.29486.4941.0058.81B
原子3375OILEB37821.402-24.44286.3961.0057.97B
原子3376NSERB37919.829-23.00787.1141.0059.18B
原子3377CASERB37919.025-24.04687.7271.0061.63B
原子3378CBSERB37917.965-23.41788.6231.0062.45B
原子3379OGSERB37917.059-24.40489.0911.0065.32B
原子3380CSERB37918.342-24.96386.7141.0063.58B
原子3381OSERB37917.927-26.07487.0541.0064.94B
原子3382NLEUB38018.231-24.50385.4711.0064.73B
原子3383CALEUB38017.578-25.27584.4151.0064.30B
原子3384CBLEUB38016.796-24.33283.5041.0065.06B
原子3385CGLEUB38015.445-23.88184.0601.0065.62B
原子3386CD1LEUB38014.899-22.72083.2241.0065.61B
原子3387CD2LEUB38014.481-25.07284.0711.0064.49B
原子3388CLEUB38018.482-26.15783.5601.0063.82B
原子3389OLEUB38018.065-27.21883.1071.0065.17B
原子3390NASNB38119.709-25.72583.3231.0062.95B
原子3391CAASNB38120.601-26.52782.5141.0063.62B
原子3392CBASNB38120.979-25.75081.2481.0063.85B
原子3393CGASNB38121.071-24.25581.4801.0063.76B
原子3394OD1ASNB38120.786-23.45980.5831.0060.78B
原子3395ND2ASNB38121.482-23.86682.6781.0065.15B
原子3396CASNB38121.838-27.02983.2541.0064.12B
原子3397OASNB38122.603-27.83082.7191.0063.43B
原子3398NGLYB38222.027-26.56984.4871.0065.50B
原子3399CAGLYB38223.170-27.01985.2671.0067.15B
原子3400CGLYB38224.064-25.93185.8341.0067.43B
原子3401OGLYB38224.118-24.82185.3011.0067.36B
原子3402NPROB38324.780-26.22286.9311.0067.96B
原子3403CDPROB38324.797-27.48087.7021.0067.77B
原子3404CAPROB38325.667-25.22787.5331.0068.00B
原子3405CBPROB38325.839-25.74688.9491.0068.03B
原子3406CGPROB38325.895-27.22888.7231.0068.26B
原子3407CPROB38326.960-25.25286.7471.0068.66B
原子3408OPROB38327.716-24.27986.7151.0068.30B
原子3409NLEUB38427.204-26.38686.1051.0069.59B
原子3410CALEUB38428.402-26.54185.3111.0071.58B
原子3411CBLEUB38428.874-27.99685.3361.0070.05B
原子3412CGLEUB38430.229-28.18486.0131.0069.16B
原子3413CD1LEUB38430.754-29.58485.7371.0068.63B
原子3414CD2LEUB38431.204-27.14185.4811.0068.41B
原子3415CLEUB38428.160-26.09483.8761.0073.84B
原子3416OLEUB38429.111-25.84383.1391.0074.93B
原子3417NSERB38526.888-25.98383.4911.0075.51B
原子3418CASERB38526.501-25.56882.1341.0076.64B
原子3419CBSERB38525.078-24.99082.1511.0078.03B
原子3420OGSERB38524.524-24.95180.8451.0079.25B
原子3421CSERB38527.478-24.55881.5031.0075.95B
原子3422OSERB38527.984-23.65982.1771.0075.99B
原子3423NTHRB38627.711-24.69580.1991.0075.14B
原子3424CATHRB38628.670-23.84179.4871.0074.54B
原子3425CBTHRB38629.779-24.71878.8551.0075.87B
原子3426OG1THRB38629.250-25.42077.7211.0074.24B
原子3427CG2THRB38630.287-25.74079.8661.0077.21B
原子3428CTHRB38628.149-22.90578.3821.0072.38B
原子3429OTHRB38627.010-22.43678.4221.0072.55B
原子3430NSERB38729.026-22.63477.4101.0068.94B
原子3431CASERB38728.740-21.77776.2601.0065.33B
原子3432CBSERB38729.760-20.63376.1491.0067.03B
原子3433OGSERB38729.239-19.38976.5951.0069.60B
原子3434CSERB38728.810-22.59774.9831.0062.27B
原子3435OSERB38729.725-22.43474.1791.0060.29B
原子3436NARGB38827.847-23.48974.8101.0059.84B
原子3437CAARGB38827.783-24.32073.6221.0058.34B
原子3438CBARGB38827.983-25.78173.9871.0060.80B
原子3439CGARGB38829.405-26.08674.3321.0065.80B
原子3440CDARGB38829.562-27.47474.9031.0070.11B
原子3441NEARGB38830.929-27.65975.3731.0073.77B
原子3442CZARGB38831.336-28.67476.1231.0075.25B
原子3443NH1ARGB38832.608-28.74676.4961.0076.07B
原子3444NH2ARGB38830.472-29.61176.5001.0075.87B
原子3445CARGB38826.428-24.13272.9811.0056.00B
原子3446OARGB38826.060-24.85672.0551.0055.01B
原子3447NHISB38925.693-23.14873.4901.0053.32B
原子3448CAHISB38924.364-22.83572.9901.0050.35B
原子3449CBHISB38923.312-23.22574.0271.0049.35B
原子3450CGHISB38923.338-24.67674.3871.0047.93B
原子3451CD2HISB38922.774-25.35175.4151.0047.89B
原子3452ND1HISB38923.975-25.62173.6131.0047.31B
原子3453CE1HISB38923.798-26.81674.1471.0048.25B
原子3454NE2HISB38923.072-26.68075.2411.0048.41B
原子3455CHISB38924.206-21.36472.6131.0048.77B
原子3456OHISB38925.000-20.51673.0131.0049.98B
原子3457NVALB39023.162-21.08471.8421.0046.19B
原子3458CAVALB39022.852-19.74771.3491.0043.82B
原子3459CBVALB39021.522-19.77170.5661.0044.44B
原子3460CG1VALB39021.128-18.37070.1301.0044.06B
原子3461CG2VALB39021.667-20.67769.3631.0044.54B
原子3462CVALB39022.792-18.61472.3651.0042.13B
原子3463OVALB39023.356-17.54272.1361.0038.80B
原子3464NMETB39122.106-18.84173.4771.0042.53B
原子3465CAMETB39121.977-17.80674.4881.0045.68B
原子3466CBMETB39120.670-17.97175.2691.0045.70B
原子3467CGMETB39119.428-17.72374.4221.0047.19B
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原子5825OPHEC411-38.363-12.01498.5721.0052.00C
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原子5831CD1ILEC412-32.092-10.05998.5711.0045.43C
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原子5840OTHRC413-38.207-9.315102.7871.0047.61C
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原子6094CBASPC446-5.781-7.21675.5711.0060.23C
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原子6099OASPC446-7.473-9.73276.7251.0057.52C
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原子6101CAARGC447-7.011-9.16879.3321.0055.66C
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原子6103CGARGC447-5.183-8.41280.9921.0059.96C
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原子6695CDLYSD2392.254-6.777140.3521.0071.08D
原子6696CELYSD2392.618-5.536141.1911.0069.71D
原子6697NZLYSD2393.844-4.820140.7181.0068.53D
原子6698CLYSD239-0.441-10.394138.7781.0058.37D
原子6699OLYSD2390.016-10.981137.8001.0057.89D
原子6700NARGD240-1.259-10.971139.6551.0057.39D
原子6701CAARGD240-1.667-12.368139.5431.0057.92D
原子6702CBARGD240-2.669-12.723140.6501.0060.93D
原子6703CGARGD240-2.005-13.074141.9811.0066.42D
原子6704CDARGD240-2.990-13.325143.1381.0069.50D
原子6705NEARGD240-2.272-13.722144.3571.0072.56D
原子6706CZARGD240-2.805-13.800145.5771.0073.10D
原子6707NH1ARGD240-2.051-14.174146.6081.0072.11D
原子6708NH2ARGD240-4.083-13.499145.7721.0073.05D
原子6709CARGD240-2.256-12.729138.1951.0056.71D
原子6710OARGD240-1.954-13.782137.6361.0058.29D
原子6711NTYRD241-3.102-11.851137.6781.0054.24D
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原子6714CGTYRD241-5.648-11.128134.9391.0048.23D
原子6715CD1TYRD241-5.293-10.436133.7901.0048.06D
原子6716CE1TYRD241-6.034-10.547132.6361.0048.73D
原子6717CD2TYRD241-6.774-11.944134.9011.0048.08D
原子6718CE2TYRD241-7.522-12.069133.7541.0049.37D
原子6719CZTYRD241-7.149-11.365132.6211.0050.21D
原子6720OHTYRD241-7.896-11.468131.4721.0052.39D
原子6721CTYRD241-2.745-12.001135.2531.0049.86D
原子6722OTYRD241-2.577-12.974134.5101.0048.89D
原子6723NLEUD242-2.080-10.856135.1141.0048.35D
原子6724CALEUD242-1.092-10.701134.0631.0047.07D
原子6725CBLEUD242-0.299-9.396134.2501.0046.85D
原子6726CGLEUD242-0.924-8.159133.5841.0046.17D
原子6727CD1LEUD242-0.335-6.886134.1201.0045.92D
原子6728CD2LEUD242-0.686-8.231132.0951.0046.95D
原子6729CLEUD242-0.178-11.920134.0821.0046.60D
原子6730OLEUD2420.186-12.450133.0301.0047.79D
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原子6732CALEUD2431.028-13.558135.3741.0042.92D
原子6733CBLEUD2431.612-13.656136.7851.0041.56D
原子6734CGLEUD2433.129-13.406136.8361.0041.08D
原子6735CD1LEUD2433.526-12.233135.9371.0040.67D
原子6736CD2LEUD2433.542-13.151138.2671.0037.93D
原子6737CLEUD2430.310-14.852134.9621.0041.81D
原子6738OLEUD2430.917-15.742134.3581.0041.43D
原子6739NTHRD244-0.982-14.955135.2621.0039.34D
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原子6741CBTHRD244-3.158-16.125135.4301.0036.54D
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原子6743CG2THRD244-3.905-17.356134.9741.0036.40D
原子6744CTHRD244-1.800-16.160133.3371.0036.18D
原子6745OTHRD244-1.631-17.203132.6991.0035.83D
原子6746NVALD245-2.025-14.989132.7541.0034.29D
原子6747CAVALD245-2.115-14.861131.3081.0033.03D
原子6748CBVALD245-2.551-13.449130.9071.0032.30D
原子6749CG1VALD245-2.261-13.197129.4371.0031.10D
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原子6751CVALD245-0.816-15.181130.6051.0034.60D
原子6752OVALD245-0.775-16.017129.6991.0035.19D
原子6753NMETD2460.249-14.502130.9971.0035.74D
原子6754CAMETD2461.527-14.759130.3751.0037.73D
原子6755CBMETD2462.597-13.922131.0481.0038.89D
原子6756CGMETD2462.623-12.498130.5441.0040.09D
原子6757SDMETD2463.044-12.427128.7861.0041.20D
原子6758CEMETD2461.594-11.876128.1691.0039.25D
原子6759CMETD2461.854-16.246130.4681.0039.70D
原子6760OMETD2462.378-16.840129.5191.0040.71D
原子6761NALAD2471.533-16.847131.6111.0039.80D
原子6762CAALAD2471.761-18.275131.8231.0039.78D
原子6763CBALAD2471.080-18.708133.1061.0039.73D
原子6764CALAD2471.165-19.028130.6341.0039.99D
原子6765OALAD2471.846-19.773129.9271.0038.24D
原子6766NALAD248-0.123-18.803130.4181.0040.33D
原子6767CAALAD248-0.833-19.417129.3161.0040.76D
原子6768CBALAD248-2.209-18.814129.2061.0040.75D
原子6769CALAD248-0.092-19.259127.9951.0040.55D
原子6770OALAD2480.118-20.237127.2761.0042.13D
原子6771NALAD2490.309-18.041127.6561.0039.78D
原子6772CAALAD2491.021-17.846126.3911.0039.94D
原子6773CBALAD2491.287-16.368126.1631.0041.58D
原子6774CALAD2492.339-18.601126.4171.0039.13D
原子6775OALAD2492.810-19.105125.3961.0039.01D
原子6776NALAD2502.926-18.681127.5991.0037.54D
原子6777CAALAD2504.191-19.356127.7541.0037.52D
原子6778CBALAD2504.606-19.277129.1671.0038.91D
原子6779CALAD2504.072-20.805127.3231.0038.69D
原子6780OALAD2504.894-21.305126.5531.0037.92D
原子6781NLYSD2513.034-21.467127.8311.0039.90D
原子6782CALYSD2512.747-22.873127.5211.0040.52D
原子6783CBLYSD2511.482-23.332128.2711.0041.63D
原子6784CGLYSD2511.015-24.771127.9841.0044.25D
原子6785CDLYSD251-0.287-25.088128.7501.0047.51D
原子6786CELYSD251-0.238-26.302129.6971.0047.89D
原子6787NZLYSD251-1.608-26.356130.3521.0045.67D
原子6788CLYSD2512.558-23.053126.0221.0039.21D
原子6789OLYSD2513.122-23.955125.4191.0039.90D
原子6790NALAD2521.765-22.174125.4271.0038.05D
原子6791CAALAD2521.499-22.229123.9991.0037.37D
原子6792CBALAD2520.758-20.992123.5561.0037.29D
原子6793CALAD2522.780-22.358123.2181.0037.09D
原子6794OALAD2522.851-23.156122.2851.0039.69D
原子6795NPHED2533.781-21.571123.6031.0035.96D
原子6796CAPHED2535.069-21.562122.9301.0037.16D
原子6797CBPHED2535.786-20.236123.2281.0036.70D
原子6798CGPHED2535.450-19.121122.2831.0033.93D
原子6799CD1PHED2536.096-19.010121.0561.0031.75D
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原子6801CE1PHED2535.785-17.977120.1671.0028.95D
原子6802CE2PHED2534.161-17.142121.7301.0031.66D
原子6803CZPHED2534.817-17.048120.5061.0029.66D
原子6804CPHED2535.981-22.733123.2671.0039.15D
原子6805OPHED2537.037-22.914122.6601.0038.97D
原子6806NLYSD2545.569-23.529124.2381.0042.89D
原子6807CALYSD2546.372-24.668124.6101.0047.37D
原子6808CBLYSD2546.305-24.928126.1181.0050.19D
原子6809CGLYSD2547.055-23.881126.9221.0053.73D
原子6810CDLYSD2547.466-24.430128.2711.0056.06D
原子6811CELYSD2546.906-23.567129.3941.0058.32D
原子6812NZLYSD2547.341-24.025130.7361.0061.31D
原子6813CLYSD2545.930-25.897123.8321.0047.89D
原子6814OLYSD2546.724-26.806123.5961.0050.21D
原子6815NHISD2554.673-25.921123.4011.0046.74D
原子6816CAHISD2554.175-27.065122.6551.0047.33D
原子6817CBHISD2552.782-26.794122.0901.0050.66D
原子6818CGHISD2552.109-28.023121.5661.0055.65D
原子6819CD2HISD2550.931-28.192120.9351.0057.40D
原子6820ND1HISD2552.612-29.287121.7531.0059.70D
原子6821CE1HISD2551.771-30.182121.2661.0060.22D
原子6822NE2HISD2550.738-29.540120.7631.0058.93D
原子6823CHISD2555.113-27.447121.5181.0045.80D
原子6824OHISD2555.732-26.579120.8931.0044.86D
原子6825NPROD2565.260-28.760121.2631.0044.43D
原子6826CDPROD2564.967-29.880122.1781.0042.30D
原子6827CAPROD2566.135-29.208120.1831.0043.86D
原子6828CBPROD2566.007-30.715120.2611.0044.17D
原子6829CGPROD2565.932-30.934121.7201.0044.81D
原子6830CPROD2565.676-28.657118.8391.0043.98D
原子6831OPROD2566.478-28.531117.9021.0044.62D
原子6832NSERD2574.385-28.340118.7381.0042.04D
原子6833CASERD2573.859-27.798117.4911.0040.22D
原子6834CBSERD2572.519-27.129117.7181.0041.94D
原子6835OGSERD2571.537-28.084118.0131.0046.97D
原子6836CSERD2574.793-26.791116.8601.0039.00D
原子6837OSERD2575.127-26.909115.6921.0036.31D
原子6838NILED2585.220-25.810117.6481.0040.92D
原子6839CAILED2586.100-24.754117.1621.0043.46D
原子6840CBILED2586.292-23.667118.2281.0045.54D
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原子6842CG1ILED2586.619-22.329117.5651.0047.00D
原子6843CD1ILED2586.234-21.145118.4351.0048.75D
原子6844CILED2587.433-25.316116.7541.0043.78D
原子6845OILED2588.210-24.679116.0561.0043.13D
原子6846NARGD2597.688-26.533117.1921.0046.98D
原子6847CAARGD2598.919-27.211116.8311.0051.91D
原子6848CBARGD2598.817-27.599115.3671.0055.21D
原子6849CGARGD2597.458-28.172115.0901.0061.97D
原子6850CDARGD2597.330-28.472113.6321.0068.29D
原子6851NEARGD2598.133-29.655113.4021.0070.95D
原子6852CZARGD2598.938-29.840112.3621.0073.22D
原子6853NH1ARGD2599.089-28.913111.3871.0074.44D
原子6854NH2ARGD2599.605-30.982112.3081.0074.31D
原子6855CARGD25910.193-26.411117.0981.0051.83D
原子6856OARGD25911.103-26.371116.2751.0051.87D
原子6857NASND26010.240-25.780118.2621.0052.44D
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原子6859CBASND26011.489-23.674117.9311.0054.38D
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原子6861OD1ASND26011.730-24.314115.6121.0055.52D
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原子6863CASND26011.320-24.729120.1931.0052.89D
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原子6866CDPROD26113.747-25.431120.4991.0054.32D
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原子6878OVALD2628.928-21.289124.6251.0049.51D
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原子6885NLEUD2648.802-18.556127.2901.0048.46D
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原子6891CLEUD2648.685-16.824128.9961.0049.71D
原子6892OLEUD2648.055-17.340129.9241.0050.04D
原子6893NVALD2659.631-15.917129.1831.0048.55D
原子6894CAVALD26510.006-15.519130.5251.0047.18D
原子6895CBVALD26511.517-15.746130.7491.0047.89D
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原子6898CVALD2659.680-14.067130.8421.0045.67D
原子6899OVALD26510.236-13.153130.2301.0047.07D
原子6900NVALD2668.785-13.857131.8001.0043.01D
原子6901CAVALD2668.437-12.505132.2261.0042.10D
原子6902CBVALD2667.108-12.499133.0391.0042.02D
原子6903CG1VALD2666.729-11.086133.4111.0040.81D
原子6904CG2VALD2665.986-13.140132.2311.0040.34D
原子6905CVALD2669.591-12.027133.1291.0041.99D
原子6906OVALD2669.792-12.570134.2201.0042.18D
原子6907NTHRD26710.357-11.032132.6861.0041.04D
原子6908CATHRD26711.468-10.566133.5071.0041.12D
原子6909CBTHRD26712.719-10.307132.6661.0040.13D
原子6910OG1THRD26712.577-9.081131.9531.0040.66D
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原子6912CTHRD26711.155-9.332134.3381.0041.12D
原子6913OTHRD26711.857-9.027135.2911.0043.14D
原子6914NARGD26810.108-8.615133.9771.0040.45D
原子6915CAARGD2689.709-7.456134.7481.0042.72D
原子6916CBARGD26810.730-6.310134.6261.0043.08D
原子6917CGARGD26811.392-6.144133.2881.0044.65D
原子6918CDARGD26812.497-5.087133.3801.0048.70D
原子6919NEARGD26811.955-3.794133.8041.0048.83D
原子6920CZARGD26812.511-2.606133.5471.0048.18D
原子6921NH1ARGD26813.654-2.513132.8581.0043.89D
原子6922NH2ARGD26811.894-1.504133.9611.0045.12D
原子6923CARGD2688.346-7.023134.2731.0043.94D
原子6924OARGD2688.063-7.075133.0751.0046.84D
原子6925NLEUD2697.475-6.648135.2071.0042.51D
原子6926CALEUD2696.152-6.194134.8151.0041.96D
原子6927CBLEUD2695.096-7.283135.0991.0040.02D
原子6928CGLEUD2694.374-7.536136.4271.0039.52D
原子6929CD1LEUD2693.339-6.447136.6771.0039.05D
原子6930CD2LEUD2693.665-8.886136.3651.0037.48D
原子6931CLEUD2695.817-4.881135.5131.0042.47D
原子6932OLEUD2695.679-4.843136.7311.0044.67D
原子6933NVALD2705.710-3.801134.7341.0041.22D
原子6934CAVALD2705.394-2.480135.2781.0040.30D
原子6935CBVALD2706.251-1.380134.6251.0039.22D
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原子6937CG2VALD2705.669-0.980133.2801.0037.24D
原子6938CVALD2703.927-2.135135.0361.0039.47D
原子6939OVALD2703.343-2.579134.0611.0041.38D
原子6940NILED2713.343-1.336135.9181.0037.72D
原子6941CAILED2711.954-0.924135.7891.0035.14D
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原子6944CG1ILED2711.085-2.943136.9901.0032.49D
原子6945CD1ILED2710.506-3.551138.2621.0027.86D
原子6946CILED2711.9440.605135.7571.0037.81D
原子6947OILED2712.4471.260136.6711.0041.45D
原子6948NLEUD2721.3791.170134.6991.0036.77D
原子6949CALEUD2721.3042.614134.5371.0034.09D
原子6950CBLEUD2721.0142.930133.0681.0034.37D
原子6951CGLEUD2722.2132.754132.1191.0034.86D
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原子6953CD2LEUD2721.7152.444130.7161.0034.48D
原子6954CLEUD2720.2483.247135.4471.0032.68D
原子6955OLEUD272-0.5962.555136.0221.0030.59D
原子6956NGLYD2784.0367.573130.6441.0067.42D
原子6957CAGLYD2783.3436.393130.1591.0066.26D
原子6958CGLYD2782.9496.590128.7151.0065.73D
原子6959OGLYD2782.3547.610128.3911.0067.35D
原子6960NPROD2793.2425.628127.8301.0064.59D
原子6961CDPROD2793.4784.220128.1871.0064.77D
原子6962CAPROD2792.9045.741126.4091.0063.33D
原子6963CBPROD2793.1404.329125.8911.0063.38D
原子6964CGPROD2792.7803.492127.0641.0063.82D
原子6965CPROD2791.4786.225126.1651.0062.62D
原子6966OPROD2790.6146.131127.0441.0060.88D
原子6967NGLND2801.2366.740124.9641.0062.19D
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原子6969CBGLND2800.0348.445123.6961.0063.91D
原子6970CGGLND280-1.2999.166123.5321.0066.66D
原子6971CDGLND280-1.26210.306122.5331.0068.27D
原子6972OE1GLND280-2.26910.989122.3261.0069.27D
原子6973NE2GLND280-0.10810.516121.9041.0067.92D
原子6974CGLND280-1.0536.245124.0511.0062.98D
原子6975OGLND280-1.3906.313122.8711.0064.14D
原子6976NVALD281-1.5075.304124.8691.0062.63D
原子6977CAVALD281-2.4904.349124.3961.0063.11D
原子6978CBVALD281-2.6593.159125.3471.0063.11D
原子6979CG1VALD281-2.7613.634126.7921.0061.57D
原子6980CG2VALD281-3.9152.392124.9671.0064.20D
原子6981CVALD281-3.7785.144124.4071.0064.16D
原子6982OVALD281-4.4885.159125.4071.0065.26D
原子6983NGLYD282-4.0865.824123.3141.0064.01D
原子6984CAGLYD282-5.3006.608123.3301.0065.04D
原子6985CGLYD282-6.1696.511122.1031.0066.50D
原子6986OGLYD282-7.3036.056122.1821.0068.69D
原子6987NPROD283-5.6596.931120.9451.0066.71D
原子6988CDPROD283-4.3407.561120.7921.0066.40D
原子6989CAPROD283-6.3756.917119.6671.0066.10D
原子6990CBPROD283-5.3767.554118.7101.0067.20D
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原子12571NH1ARGF44763.489-17.27276.6971.0076.01F
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原子12625NGLYF45459.190-10.99871.1401.0053.58F
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原子13143OALAG231-49.464-7.796109.3091.0038.81G
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原子13159OPHEG233-45.699-10.115111.1371.0036.82G
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原子13209CARGG240-54.663-16.894114.3941.0046.16G
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原子13216CE1TYRG241-50.885-12.602118.4191.0041.86G
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原子13807CBGLNG319-46.3961.136118.2021.0060.27G
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原子15480CELYSH254-15.765-4.71228.3271.0060.41H
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原子15483OLYSH254-10.891-1.18828.1771.0056.42H
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原子15493OHISH255-7.818-1.11329.7681.0057.17H
原子15494NPROH256-8.7310.94129.7101.0056.51H
原子15495CDPROH256-9.7661.94330.0151.0056.16H
原子15496CAPROH256-7.6091.55829.0091.0055.92H
原子15497CBPROH256-7.8983.04029.1531.0056.56H
原子15498CGPROH256-9.3973.07229.0891.0056.61H
原子15499CPROH256-6.2761.17429.6141.0055.54H
原子15500OPROH256-5.3140.93728.9001.0055.35H
原子15501NSERH257-6.2351.10830.9371.0056.75H
原子15502CASERH257-5.0270.76131.6811.0059.31H
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原子15505CSERH257-4.095-0.18730.9501.0059.73H
原子15506OSERH257-2.872-0.07431.0621.0058.80H
原子15507NILEH258-4.676-1.12030.2041.0061.06H
原子15508CAILEH258-3.894-2.11429.4861.0062.53H
原子15509CBILEH258-4.672-3.42629.4311.0062.85H
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原子15511CG1ILEH258-3.763-4.55228.9551.0063.93H
原子15512CD1ILEH258-4.404-5.91129.0671.0065.34H
原子15513CILEH258-3.471-1.69528.0721.0063.28H
原子15514OILEH258-2.861-2.47827.3391.0062.66H
原子15515NARGH259-3.792-0.45327.7121.0064.51H
原子15516CAARGH259-3.4630.14026.4121.0066.27H
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原子15518CGARGH259-1.1980.81527.4411.0071.40H
原子15519CDARGH259-0.4822.13627.1401.0073.47H
原子15520NEARGH259-1.3473.30127.3141.0076.51H
原子15521CZARGH259-0.8984.55127.4251.0077.88H
原子15522NH1ARGH2590.4084.79227.3821.0078.97H
原子15523NH2ARGH259-1.7485.56427.5871.0077.84H
原子15524CARGH259-4.067-0.56525.1911.0066.44H
原子15525OARGH259-4.5980.09224.2871.0067.09H
原子15526NASNH260-3.984-1.89525.1601.0065.42H
原子15527CAASNH260-4.515-2.67924.0401.0062.82H
原子15528CBASNH260-3.452-3.65323.5581.0064.09H
原子15529CGASNH260-2.159-2.95323.1991.0066.94H
原子15530OD1ASNH260-1.612-2.18323.9981.0068.00H
原子15531ND2ASNH260-1.655-3.21621.9981.0068.46H
原子15532CASNH260-5.773-3.43624.4451.0060.35H
原子15533OASNH260-5.700-4.54124.9681.0059.45H
原子15534NPROH261-6.950-2.84824.1791.0058.82H
原子15535CDPROH261-7.094-1.67923.2981.0059.76H
原子15536CAPROH261-8.268-3.40624.4961.0057.07H
原子15537CBPROH261-9.227-2.49223.7451.0057.14H
原子15538CGPROH261-8.478-1.21623.6301.0059.26H
原子15539CPROH261-8.428-4.84324.0421.0056.09H
原子15540OPROH261-8.133-5.18022.8931.0056.15H
原子15541NVALH262-8.899-5.68624.9511.0053.67H
原子15542CAVALH262-9.131-7.08424.6451.0051.23H
原子15543CBVALH262-8.080-7.96425.2791.0050.61H
原子15544CG1VALH262-8.471-9.40925.1111.0051.29H
原子15545CG2VALH262-6.731-7.69924.6251.0050.38H
原子15546CVALH262-10.496-7.47625.1691.0050.48H
原子15547OVALH262-10.796-7.27326.3451.0051.54H
原子15548NSERH263-11.323-8.03924.2941.0048.65H
原子15549CASERH263-12.680-8.41524.6731.0046.69H
原子15550CBSERH263-13.658-7.96523.5941.0045.43H
原子15551OGSERH263-13.615-6.55823.4381.0045.62H
原子15552CSERH263-12.891-9.88924.9401.0045.56H
原子15553OSERH263-12.789-10.71024.0341.0045.11H
原子15554NLEUH264-13.202-10.21026.1911.0044.44H
原子15555CALEUH264-13.442-11.58826.5921.0043.94H
原子15556CBLEUH264-13.213-11.75428.0881.0045.33H
原子15557CGLEUH264-11.911-11.20028.6451.0047.51H
原子15558CD1LEUH264-11.801-11.63030.1061.0050.15H
原子15559CD2LEUH264-10.723-11.70827.8281.0047.70H
原子15560CLEUH264-14.867-11.98426.2891.0043.24H
原子15561OLEUH264-15.801-11.26826.6401.0042.54H
原子15562NVALH265-15.053-13.12525.6431.0043.56H
原子15563CAVALH265-16.410-13.55425.3511.0044.42H
原子15564CBVALH265-16.831-13.15823.9491.0044.07H
原子15565CG1VALH265-18.071-12.27824.0381.0044.06H
原子15566CG2VALH265-15.694-12.43423.2521.0045.00H
原子15567CVALH265-16.598-15.04425.5251.0044.84H
原子15568OVALH265-15.810-15.84525.0151.0044.52H
原子15569NVALH266-17.655-15.38626.2601.0044.26H
原子15570CAVALH266-18.028-16.76126.5871.0044.62H
原子15571CBVALH266-18.891-16.77027.8671.0042.54H
原子15572CG1VALH266-19.230-18.18028.2641.0042.07H
原子15573CG2VALH266-18.168-16.05928.9791.0042.08H
原子15574CVALH266-18.814-17.47025.4731.0046.78H
原子15575OVALH266-20.048-17.44225.4631.0049.27H
原子15576NTHRH267-18.116-18.11524.5461.0047.11H
原子15577CATHRH267-18.783-18.81023.4541.0048.07H
原子15578CBTHRH267-17.778-19.27122.4431.0046.29H
原子15579OG1THRH267-16.969-20.27623.0451.0047.54H
原子15580CG2THRH267-16.890-18.11422.0101.0045.83H
原子15581CTHRH267-19.557-20.02323.9701.0050.46H
原子15582OTHRH267-20.639-20.33723.4891.0050.79H
原子15583NARGH268-18.996-20.72124.9441.0053.98H
原子15584CAARGH268-19.697-21.86925.5171.0057.40H
原子15585CBARGH268-19.518-23.12424.6581.0058.72H
原子15586CGARGH268-20.456-24.23425.1271.0060.71H
原子15587CDARGH268-19.862-25.61625.0251.0063.17H
原子15588NEARGH268-19.722-26.05723.6441.0067.27H
原子15589CZARGH268-19.966-27.30123.2331.0069.33H
原子15590NH1ARGH268-20.368-28.22524.1041.0070.43H
原子15591NH2ARGH268-19.806-27.62721.9541.0069.96H
原子15592CARGH268-19.259-22.19726.9471.0057.80H
原子15593OARGH268-18.142-21.86527.3611.0059.45H
原子15594NLEUH269-20.147-22.84427.7001.0056.29H
原子15595CALEUH269-19.836-23.23129.0661.0055.54H
原子15596CBLEUH269-20.247-22.12530.0551.0053.90H
原子15597CGLEUH269-21.669-21.61930.2741.0051.45H
原子15598CD1LEUH269-22.414-22.56331.1901.0050.56H
原子15599CD2LEUH269-21.612-20.23930.9231.0050.59H
原子15600CLEUH269-20.518-24.55429.3811.0055.94H
原子15601OLEUH269-21.718-24.70229.1601.0055.96H
原子15602NVALH270-19.728-25.51029.8791.0056.75H
原子15603CAVALH270-20.191-26.86530.2171.0055.68H
原子15604CBVALH270-19.329-27.93729.4831.0056.82H
原子15605CG1VALH270-19.134-27.52228.0171.0059.26H
原子15606CG2VALH270-17.964-28.12330.1741.0055.72H
原子15607CVALH270-20.172-27.18531.7141.0053.84H
原子15608OVALH270-19.144-27.04632.3841.0053.12H
原子15609NILEH271-21.311-27.62632.2311.0051.93H
原子15610CAILEH271-21.404-27.96233.6431.0050.89H
原子15611CBILEH271-22.801-27.65334.2121.0049.40H
原子15612CG2ILEH271-22.950-28.28335.5881.0048.47H
原子15613CG1ILEH271-23.013-26.14134.2801.0048.33H
原子15614CD1ILEH271-24.314-25.74034.9421.0045.59H
原子15615CILEH271-21.107-29.43333.8951.0050.88H
原子15616OILEH271-21.946-30.29233.6401.0052.27H
原子15617NLEUH272-19.913-29.72034.4001.0049.37H
原子15618CALEUH272-19.527-31.09134.6931.0047.54H
原子15619CBLEUH272-18.046-31.13735.0071.0046.31H
原子15620CGLEUH272-17.258-30.58433.8261.0046.04H
原子15621CD1LEUH272-15.789-30.45134.1691.0046.00H
原子15622CD2LEUH272-17.456-31.50532.6521.0046.08H
原子15623CLEUH272-20.322-31.63135.8731.0048.39H
原子15624OLEUH272-21.547-31.50035.9251.0048.22H
原子15625NGLYH278-14.422-35.29433.3231.0078.52H
原子15626CAGLYH278-13.302-35.79232.5521.0081.16H
原子15627CGLYH278-11.987-35.22633.0471.0083.27H
原子15628OGLYH278-11.038-35.96833.2941.0084.39H
原子15629NPROH279-11.888-33.90333.1951.0084.65H
原子15630CDPROH279-12.890-32.84233.0061.0084.46H
原子15631CAPROH279-10.617-33.36233.6761.0086.44H
原子15632CBPROH279-10.765-31.87133.4191.0086.61H
原子15633CGPROH279-12.231-31.65433.6741.0086.31H
原子15634CPROH279-10.498-33.70635.1521.0088.43H
原子15635OPROH279-11.422-33.46235.9281.0088.07H
原子15636NGLNH280-9.372-34.29135.5361.0091.12H
原子15637CAGLNH280-9.165-34.68336.9231.0093.95H
原子15638CBGLNH280-8.077-35.75837.0011.0097.00H
原子15639CGGLNH280-7.666-36.14338.4141.00100.67H
原子15640CDGLNH280-6.180-35.93438.6551.00103.11H
原子15641OE1GLNH280-5.656-36.31539.7001.00103.97H
原子15642NE2GLNH280-5.493-35.32537.6851.00103.82H
原子15643CGLNH280-8.830-33.53537.8791.0094.00H
原子15644OGLNH280-7.659-33.22238.1271.0093.48H
原子15645NVALH281-9.870-32.89338.3991.0094.25H
原子15646CAVALH281-9.672-31.82439.3631.0094.30H
原子15647CBVALH281-11.007-31.21539.8251.0095.05H
原子15648CG1VALH281-10.745-30.12540.8461.0095.77H
原子15649CG2VALH281-11.783-30.66938.6371.0095.47H
原子15650CVALH281-9.100-32.61840.5111.0093.69H
原子15651OVALH281-9.835-33.34041.1801.0092.99H
原子15652NGLYH282-7.799-32.52540.7381.0093.60H
原子15653CAGLYH282-7.263-33.32441.8191.0094.24H
原子15654CGLYH282-6.047-32.86342.5901.0094.33H
原子15655OGLYH282-5.955-31.71443.0281.0095.04H
原子15656NPROH283-5.074-33.76842.7441.0093.64H
原子15657CDPROH283-4.877-34.74541.6661.0093.07H
原子15658CAPROH283-3.812-33.56943.4551.0093.02H
原子15659CBPROH283-2.785-34.23942.5341.0092.52H
原子15660CGPROH283-3.510-34.38741.2071.0092.57H
原子15661CPROH283-3.465-32.12243.7721.0092.72H
原子15662OPROH283-3.437-31.72944.9451.0093.44H
原子15663NSERH284-3.220-31.32542.7381.0091.00H
原子15664CASERH284-2.856-29.93842.9691.0089.62H
原子15665CBSERH284-1.359-29.83243.2711.0089.68H
原子15666OGSERH284-0.584-30.20442.1401.0088.05H
原子15667CSERH284-3.165-29.01941.8101.0088.55H
原子15668OSERH284-3.865-29.38140.8571.0087.38H
原子15669NALAH285-2.623-27.81241.9151.0087.46H
原子15670CAALAH285-2.788-26.80840.8881.0086.28H
原子15671CBALAH285-2.157-25.49841.3391.0086.08H
原子15672CALAH285-2.085-27.33939.6451.0085.04H
原子15673OALAH285-2.728-27.89938.7541.0084.37H
原子15674NALAH286-0.764-27.18139.6161.0083.49H
原子15675CAALAH2860.075-27.62138.5041.0083.02H
原子15676CBALAH2861.512-27.78638.9901.0082.56H
原子15677CALAH286-0.398-28.91337.8261.0082.89H
原子15678OALAH286-0.115-29.14936.6471.0082.19H
原子15679NGLNH287-1.121-29.74238.5731.0083.02H
原子15680CAGLNH287-1.623-31.01538.0631.0083.37H
原子15681CBGLNH287-1.755-32.01939.2061.0086.49H
原子15682CGGLNH287-0.796-33.19139.1321.0088.47H
原子15683CDGLNH287-0.476-33.75140.5091.0089.07H
原子15684OE1GLNH2870.016-33.03241.3821.0088.99H
原子15685NE2GLNH287-0.751-35.03840.7091.0089.40H
原子15686CCLNH287-2.973-30.86337.3991.0081.96H
原子15687OGLNH287-3.129-31.15336.2131.0081.56H
原子15688NTHRH288-3.952-30.43038.1841.0081.00H
原子15689CATHRH288-5.294-30.24337.6721.0080.36H
原子15690CBTHRH288-6.193-29.51438.6991.0080.57H
原子15691OG1THRH288-6.198-30.23939.9361.0080.51H
原子15692CG2THRH288-7.617-29.43838.1891.0080.02H
原子15693CTHRH288-5.214-29.43636.3791.0079.49H
原子15694OTHRH288-5.984-29.67135.4561.0078.94H
原子15695NLEUH289-4.262-28.50836.2981.0079.07H
原子15696CALEUH289-4.105-27.68535.0931.0078.74H
原子15697CBLEUH289-2.926-26.71035.2381.0077.88H
原子15698CGLEUH289-2.833-25.55634.2261.0076.74H
原子15699CD1LEUH289-1.671-24.65234.6071.0076.65H
原子15700CD2LEUH289-2.663-26.08532.8061.0076.34H
原子15701CLEUH289-3.880-28.55233.8601.0078.84H
原子15702OLEUH289-4.712-28.58832.9551.0079.06H
原子15703NARGH290-2.741-29.23533.8251.0078.53H
原子15704CAARGH290-2.409-30.09332.7071.0077.57H
原子15705CBARGH290-1.075-30.77232.9791.0075.81H
原子15706CGARGH2900.012-29.74933.2741.0076.13H
原子15707CDARGH2901.208-29.91532.3471.0077.59H
原子15708NEARGH2902.039-28.71332.2811.0077.59H
原子15709CZARGH2903.212-28.64331.6491.0078.26H
原子15710NH1ARGH2903.711-29.70731.0251.0078.66H
原子15711NH2ARGH2903.891-27.50331.6311.0078.62H
原子15712CARGH290-3.529-31.10432.4931.0078.13H
原子15713OARGH290-3.884-31.41031.3621.0077.53H
原子15714NSERH291-4.100-31.60733.5801.0079.57H
原子15715CASERH291-5.198-32.55633.4751.0082.33H
原子15716CBSERH291-5.775-32.85334.8601.0084.12H
原子15717OGSERH291-7.043-33.49134.7521.0086.33H
原子15718CSERH291-6.278-31.93432.6061.0083.55H
原子15719OSERH291-6.697-32.50631.5971.0083.86H
原子15720NPHEH292-6.723-30.75433.0281.0085.13H
原子15721CAPHEH292-7.749-29.98732.3301.0085.44H
原子15722CBPHEH292-8.013-28.68533.0921.0085.62H
原子15723CGPHEH292-9.052-27.81232.4651.0085.73H
原子15724CD1PHEH292-10.391-28.20032.4511.0085.45H
原子15725CD2PHEH292-8.696-26.59231.9011.0085.91H
原子15726CE1PHEH292-11.363-27.38231.8871.0085.33H
原子15727CE2PHEH292-9.655-25.76931.3341.0086.58H
原子15728CZPHEH292-10.996-26.16431.3271.0086.50H
原子15729CPHEH292-7.248-29.67530.9251.0085.35H
原子15730OPHEH292-7.840-30.10129.9321.0085.25H
原子15731NCYSH293-6.147-28.93030.8601.0084.50H
原子15732CACYSH293-5.535-28.55729.5931.0083.54H
原子15733CCYSH293-5.631-29.74428.6331.0081.64H
原子15734OCYSH293-5.945-29.58527.4571.0081.05H
原子15735CBCYSH293-4.069-28.14929.8251.0084.36H
原子15736SGCYSH293-3.606-26.52629.1241.0086.26H
原子15737NALAH294-5.383-30.94029.1561.0080.17H
原子15738CAALAH294-5.458-32.15028.3531.0079.12H
原子15739CBALAH294-4.950-33.33829.1491.0078.59H
原子15740CALAH294-6.901-32.38327.9351.0078.56H
原子15741OALAH294-7.198-32.50526.7521.0078.11H
原子15742NTRPH295-7.797-32.44328.9141.0078.97H
原子15743CATRPH295-9.211-32.66628.6401.0080.15H
原子15744CBTRPH295-10.011-32.75729.9291.0078.29H
原子15745CGTRPH295-11.473-32.94929.6571.0077.00H
原子15746CD2TRPH295-12.507-31.95829.7271.0077.21H
原子15747CE2TRPH295-13.720-32.59429.3741.0076.83H
原子15748CE3TRPH295-12.530-30.59530.0521.0077.81H
原子15749CD1TRPH295-12.080-34.10429.2741.0076.41H
原子15750NE1TRPH295-13.429-33.90429.1021.0076.24H
原子15751CZ2TRPH295-14.946-31.91629.3401.0077.04H
原子15752CZ3TRPH295-13.756-29.91830.0171.0077.86H
原子15753CH2TRPH295-14.944-30.58429.6631.0076.82H
原子15754CTRPH295-9.836-31.55927.8071.0081.84H
原子15755OTRPH295-10.774-31.80127.0501.0083.89H
原子15756NGLNH296-9.328-30.34327.9801.0082.33H
原子15757CAGLNH296-9.819-29.15927.2791.0081.72H
原子15758CBGLNH296-8.872-27.99127.5801.0082.48H
原子15759CGGLNH296-9.163-26.67826.8651.0083.39H
原子15760CDGLNH296-8.332-26.49625.6121.0084.56H
原子15761OE1GLNH296-8.226-25.39125.0801.0085.00H
原子15762NE2GLNH296-7.741-27.58425.1291.0085.23H
原子15763CGLNH296-9.989-29.34625.7671.0080.92H
原子15764OGLNH296-11.083-29.14825.2291.0080.35H
原子15765NARGH297-8.918-29.74725.0911.0080.33H
原子15766CAARGH297-8.950-29.93823.6461.0080.77H
原子15767CBARGH297-7.594-30.41623.1551.0081.72H
原子15768CGARGH297-6.826-29.30322.5411.0085.59H
原子15769CDARGH297-5.747-29.81921.6571.0089.43H
原子15770NEARGH297-4.655-30.42622.3631.0092.92H
原子15771CZARGH297-3.709-31.16021.7931.0094.14H
原子15772NH1ARGH297-3.726-31.40020.4801.0094.51H
原子15773NH2ARGH297-2.723-31.61922.5511.0093.76H
原子15774CARGH297-10.027-30.84223.0681.0080.49H
原子15775OARGH297-10.373-30.71221.8981.0080.51H
原子15776NGLYH298-10.555-31.75523.8711.0080.32H
原子15777CAGLYH298-11.578-32.65123.3701.0079.88H
原子15778CGLYH298-12.830-31.91022.9551.0079.91H
原子15779OGLYH298-13.616-32.41122.1541.0078.80H
原子15780NLEUH299-13.023-30.71523.5031.0080.63H
原子15781CALEUH299-14.204-29.91723.1851.0081.85H
原子15782CBLEUH299-14.679-29.14824.4271.0083.68H
原子15783CGLEUH299-15.350-29.91425.5711.0085.87H
原子15784CD1LEUH299-14.423-30.99626.0891.0087.50H
原子15785CD2LEUH299-15.705-28.94426.6881.0086.56H
原子15786CLEUH299-13.936-28.92722.0621.0081.40H
原子15787OLEUH299-14.867-28.34121.5081.0081.22H
原子15788NASNH300-12.665-28.75921.7161.0080.68H
原子15789CAASNH300-12.284-27.80820.6851.0079.09H
原子15790CBASNH300-10.862-27.32720.9391.0078.23H
原子15791CGASNH300-10.669-25.87320.5801.0076.80H
原子15792OD1ASNH300-11.611-25.18920.1751.0073.64H
原子15793ND2ASNH300-9.440-25.38820.7281.0078.43H
原子15794CASNH300-12.388-28.42119.3001.0078.46H
原子15795OASNH300-12.634-29.61519.1551.0077.54H
原子15796NTHRH301-12.198-27.59318.2821.0078.09H
原子15797CATHRH301-12.274-28.04116.9041.0077.66H
原子15798CBTHRH301-13.485-27.43316.2111.0075.74H
原子15799OG1THRH301-13.357-26.01116.2151.0074.52H
原子15800CG2THRH301-14.764-27.82016.9321.0074.37H
原子15801CTHRH301-11.012-27.62716.1561.0079.69H
原子15802OTHRH301-10.167-26.92016.6981.0080.03H
原子15803NPROH302-10.873-28.05414.8931.0081.58H
原子15804CDPROH302-11.772-28.97414.1781.0080.79H
原子15805CAPROH302-9.699-27.73014.0671.0083.29H
原子15806CBPROH302-9.919-28.56812.8071.0083.88H
原子15807CGPROH302-10.817-29.69413.2891.0083.42H
原子15808CPROH302-9.524-26.25013.7291.0084.32H
原子15809OPROH302-8.609-25.59314.2221.0083.80H
原子15810NGLUH303-10.408-25.74112.8761.0085.63H
原子15811CAGLUH303-10.370-24.35212.4341.0087.74H
原子15812CBGLUH303-11.066-24.20111.0841.0092.89H
原子15813CGGLUH303-10.662-25.1929.9991.0099.45H
原子15814CDGLUH303-9.237-25.0079.5131.00102.33H
原子15815OE1GLUH303-8.749-23.8579.5281.00105.18H
原子15816OE2GLUH303-8.614-26.0089.0951.00103.59H
原子15817CGLUH303-11.095-23.44113.3961.0086.91H
原子15818OGLUH303-12.046-23.86314.0541.0085.96H
原子15819NASPH304-10.657-22.18413.4491.0086.75H
原子15820CAASPH304-11.299-21.18014.2961.0087.14H
原子15821CBASPH304-10.377-19.94614.4951.0085.69H
原子15822CGASPH304-10.734-19.10315.7521.0083.97H
原子15823OD1ASPH304-11.928-18.99916.0881.0082.18H
原子15824OD2ASPH304-9.823-18.52716.3941.0081.71H
原子15825CASPH304-12.539-20.79613.4801.0087.68H
原子15826OASPH304-13.215-19.81813.7751.0088.52H
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原子16114CASERH344-4.099-22.00926.6421.0075.04H
原子16115CBSERH344-4.541-21.27725.3711.0073.94H
原子16116OGSERH344-5.880-20.83625.4511.0074.46H
原子16117CSERH344-5.268-22.29427.5691.0074.09H
原子16118OSERH344-6.432-22.10027.2301.0072.98H
原子16119NCYSH345-4.930-22.80728.7441.0074.22H
原子16120CACYSH345-5.922-23.15129.7461.0073.96H
原子16121CCYSH345-5.583-22.36630.9931.0071.52H
原子16122OCYSH345-4.469-21.86831.1451.0071.16H
原子16123CBCYSH345-5.858-24.64830.0531.0077.60H
原子16124SGCYSH345-5.379-25.65628.6081.0084.95H
原子16125NALAH346-6.550-22.24731.8831.0068.87H
原子16126CAALAH346-6.330-21.53333.1181.0066.75H
原子16127CBALAH346-6.728-20.07732.9681.0067.12H
原子16128CALAH346-7.212-22.23134.1191.0065.66H
原子16129OALAH346-8.230-22.81933.7521.0065.68H
原子16130NILEH347-6.813-22.18635.3811.0065.10H
原子16131CAILEH347-7.583-22.84036.4181.0063.07H
原子16132CBILEH347-6.835-24.09436.8811.0063.20H
原子16133CG2ILEH347-5.902-23.76538.0421.0061.73H
原子16134CG1ILEH347-7.849-25.19837.1601.0063.93H
原子16135CD1ILEH347-7.465-26.50436.5411.0065.66H
原子16136CILEH347-7.840-21.87137.5701.0061.52H
原子16137OILEH347-6.948-21.09937.9451.0060.72H
原子16138NVALH348-9.061-21.89838.1071.0059.20H
原子16139CAVALH348-9.443-21.00639.2001.0057.99H
原子16140CBVALH348-10.289-19.81338.6861.0057.16H
原子16141CG1VALH348-10.805-18.98839.8531.0057.13H
原子16142CG2VALH348-9.450-18.93237.7991.0059.00H
原子16143CVALH348-10.248-21.71340.2801.0057.74H
原子16144OVALH348-11.142-22.50539.9771.0057.61H
原子16145NGLUH349-9.927-21.40941.5371.0057.16H
原子16146CAGLUH349-10.624-21.98342.6801.0057.05H
原子16147CBGLUH349-9.649-22.21843.8421.0060.63H
原子16148CGGLUH349-10.220-23.03445.0261.0063.92H
原子16149CDGLUH349-9.273-23.08046.2361.0066.06H
原子16150OE1GLUH349-8.120-23.55346.0911.0065.52H
原子16151OE2GLUH349-9.690-22.64447.3341.0067.69H
原子16152CGLUH349-11.665-20.95343.0901.0056.01H
原子16153OGLUH349-11.319-19.84343.4921.0055.90H
原子16154NASPH350-12.938-21.30942.9771.0054.22H
原子16155CAASPH350-13.996-20.38043.3371.0053.98H
原子16156CBASPH350-15.345-20.90042.8541.0052.05H
原子16157CGASPH350-16.441-19.86342.9821.0051.08H
原子16158OD1ASPH350-17.613-20.24443.1521.0050.17H
原子16159OD2ASPH350-16.125-18.65742.9031.0049.94H
原子16160CASPH350-14.066-20.14544.8481.0055.23H
原子16161OASPH350-13.859-21.06345.6451.0056.40H
原子16162NASPH351-14.376-18.91345.2381.0054.83H
原子16163CAASPH351-14.476-18.55846.6451.0051.97H
原子16164CBASPH351-13.086-18.45747.2491.0052.00H
原子16165CGASPH351-12.405-17.17746.8741.0053.06H
原子16166OD1ASPH351-12.227-16.31947.7681.0053.79H
原子16167OD2ASPH351-12.072-17.02245.6781.0054.85H
原子16168CASPH351-15.164-17.20946.7511.0050.39H
原子16169OASPH351-14.950-16.46247.7001.0052.07H
原子16170NGLYH352-15.985-16.89545.7601.0048.48H
原子16171CAGLYH352-16.687-15.62945.7671.0046.41H
原子16172CGLYH352-16.489-14.90844.4551.0045.04H
原子16173OGLYH352-15.684-15.34943.6311.0044.37H
原子16174NLEUH353-17.217-13.80444.2691.0044.15H
原子16175CALEUH353-17.132-12.99143.0601.0042.60H
原子16176CBLEUH353-18.005-11.75743.1921.0038.73H
原子16177CGLEUH353-19.434-12.14242.8961.0034.76H
原子16178CD1LEUH353-20.058-12.89744.0651.0037.75H
原子16179CD2LEUH353-20.155-10.85942.5981.0036.78H
原子16180CLEUH353-15.684-12.60242.8681.0043.97H
原子16181OLEUH353-15.289-11.98841.8861.0042.39H
原子16182NGLNH354-14.888-13.01443.8321.0046.84H
原子16183CAGLNH354-13.467-12.77043.8171.0049.18H
原子16184CBGLNH354-12.875-13.23545.1201.0053.69H
原子16185CGGLNH354-11.538-12.60345.4921.0060.95H
原子16186CDGLNH354-11.567-12.30546.9811.0065.96H
原子16187OE1GLNH354-12.520-12.72547.6831.0066.68H
原子16188NE2GLNH354-10.545-11.61447.4841.0068.54H
原子16189CGLNH354-12.781-13.50942.6831.0047.17H
原子16190OGLNH354-11.858-12.98942.0761.0047.08H
原子16191NSERH355-13.215-14.73042.4051.0046.77H
原子16192CASERH355-12.606-15.50841.3251.0047.51H
原子16193CBSERH355-13.463-16.72140.9931.0050.80H
原子16194OGSERH355-14.688-16.66241.7021.0054.43H
原子16195CSERH355-12.470-14.65340.0861.0045.11H
原子16196OSERH355-11.638-14.90839.2131.0044.34H
原子16197NALAH356-13.329-13.64840.0251.0043.30H
原子16198CAALAH356-13.344-12.70138.9371.0043.86H
原子16199CBALAH356-14.263-11.55539.2831.0042.48H
原子16200CALAH356-11.930-12.18138.7091.0044.92H
原子16201OALAH356-11.433-12.16937.5841.0046.72H
原子16202NPHEH357-11.272-11.75339.7801.0046.06H
原子16203CAPHEH357-9.923-11.22539.6561.0044.75H
原子16204CBPHEH357-9.566-10.38040.8921.0046.96H
原子16205CGPHEH357-10.311-9.06540.9641.0051.65H
原子16206CD1PHEH357-11.583-8.99041.5371.0053.62H
原子16207CD2PHEH357-9.762-7.90840.4051.0053.99H
原子16208CE1PHEH357-12.300-7.77741.5491.0056.12H
原子16209CE2PHEH357-10.467-6.69340.4101.0056.66H
原子16210CZPHEH357-11.739-6.62840.9831.0057.54H
原子16211CPHEH357-8.920-12.34739.4441.0042.68H
原子16212OPHEH357-7.992-12.21538.6521.0040.11H
原子16213NTHRH358-9.121-13.46440.1361.0042.63H
原子16214CATHRH358-8.211-14.59939.9941.0043.23H
原子16215CBTHRH358-8.698-15.83640.7871.0042.69H
原子16216OG1THRH358-9.701-15.43741.7241.0043.21H
原子16217CG2THRH358-7.540-16.45741.5691.0042.19H
原子16218CTHRH358-8.230-14.91638.5101.0042.61H
原子16219OTHRH358-7.200-14.90937.8321.0041.12H
原子16220NALAH359-9.429-15.19038.0191.0041.64H
原子16221CAALAH359-9.623-15.47036.6191.0042.09H
原子16222CBALAH359-11.079-15.27836.2731.0040.52H
原子16223CALAH359-8.758-14.47635.8451.0043.24H
原子16224OALAH359-7.785-14.85435.1841.0041.74H
原子16225NALAH360-9.107-13.19735.9651.0044.43H
原子16226CAALAH360-8.392-12.12935.2721.0045.14H
原子16227CBALAH360-8.845-10.77435.7861.0045.07H
原子16228CALAH360-6.889-12.25335.4201.0045.90H
原子16229OALAH360-6.155-12.07634.4521.0046.10H
原子16230NHISH361-6.436-12.55436.6341.0046.97H
原子16231CAHISH361-5.012-12.68236.8891.0047.68H
原子16232CBHISH361-4.735-12.86738.3941.0050.64H
原子16233CGHISH361-3.275-12.86438.7501.0053.00H
原子16234CD2HISH361-2.434-13.87639.0781.0053.38H
原子16235ND1HISH361-2.508-11.71738.7411.0053.75H
原子16236CE1HISH361-1.258-12.02339.0421.0052.46H
原子16237NE2HISH361-1.185-13.32639.2501.0054.32H
原子16238CHISH361-4.417-13.84136.0981.0046.78H
原子16239OHISH361-3.385-13.67835.4511.0044.96H
原子16240NGLNH362-5.059-15.00536.1421.0046.87H
原子16241CAGLNH362-4.543-16.14735.4001.0048.75H
原子16242CBGLNH362-5.371-17.40435.6781.0048.15H
原子16243CGGLNH362-5.231-17.91737.0951.0048.54H
原子16244CDGLNH362-3.822-17.72337.6471.0049.79H
原子16245OE1GLNH362-2.834-18.17437.0561.0050.05H
原子16246NE2GLNH362-3.727-17.04538.7901.0048.62H
原子16247CGLNH362-4.531-15.83433.9051.0050.61H
原子16248OGLNH362-3.543-16.11033.2091.0050.34H
原子16249NLEUH363-5.626-15.25833.4111.0051.38H
原子16250CALEUH363-5.694-14.88332.0071.0052.13H
原子16251CBLEUH363-6.988-14.12231.7071.0051.19H
原子16252CGLEUH363-8.279-14.92831.8131.0051.64H
原子16253CD1LEUH363-9.467-14.03431.4981.0049.61H
原子16254CD2LEUH363-8.216-16.10730.8461.0051.63H
原子16255CLEUH363-4.495-13.97831.7471.0054.43H
原子16256OLEUH363-3.722-14.20730.8091.0054.30H
原子16257NGLYH364-4.346-12.95832.5961.0055.79H
原子16258CAGLYH364-3.246-12.01332.4691.0056.31H
原子16259CGLYH364-1.944-12.70132.1071.0057.17H
原子16260OGLYH364-1.131-12.17031.3541.0056.02H
原子16261NHISH365-1.747-13.89232.6611.0059.11H
原子16262CAHISH365-0.554-14.67032.3771.0061.65H
原子16263CBHISH365-0.360-15.78333.4111.0064.54H
原子16264CGHISH3650.393-15.34834.6271.0067.40H
原子16265CD2HISH3650.124-15.51035.9421.0068.28H
原子16266ND1HISH3651.589-14.66334.5621.0069.46H
原子16267CE1HISH3652.022-14.42035.7871.0069.97H
原子16268NE2HISH3651.151-14.92336.6431.0069.58H
原子16269CHISH365-0.684-15.28330.9941.0061.46H
原子16270OHISH3650.292-15.34530.2451.0060.66H
原子16271NVALH366-1.883-15.75030.6531.0061.35H
原子16272CAVALH366-2.091-16.36029.3401.0061.44H
原子16273CBVALH366-3.560-16.74029.1051.0061.37H
原子16274CG1VALH366-3.663-17.59927.8531.0061.62H
原子16275CG2VALH366-4.120-17.48130.3071.0061.49H
原子16276CVALH366-1.664-15.38928.2461.0062.31H
原子16277OVALH366-1.197-15.80727.1831.0060.55H
原子16278NPHEH367-1.843-14.09128.5041.0063.82H
原子16279CAPHEH367-1.441-13.06327.5391.0065.22H
原子16280CBPHEH367-2.258-11.78027.6911.0064.66H
原子16281CGPHEH367-3.533-11.78826.9171.0064.29H
原子16282CD1PHEH367-4.726-12.17327.5221.0063.66H
原子16283CD2PHEH367-3.540-11.42925.5731.0064.45H
原子16284CE1PHEH367-5.911-12.20026.8061.0064.00H
原子16285CE2PHEH367-4.721-11.45224.8421.0065.96H
原子16286CZPHEH367-5.914-11.83925.4611.0065.92H
原子16287CPHEH3670.027-12.71127.6951.0066.24H
原子16288OPHEH3670.454-11.63627.2711.0067.11H
原子16289NASNH3680.784-13.60528.3321.0067.48H
原子16290CAASNH3682.221-13.42828.5311.0067.13H
原子16291CBASNH3682.864-13.08427.1941.0066.65H
原子16292CGASNH3684.330-13.37827.1651.0066.32H
原子16293OD1ASNH3684.749-14.51827.3831.0065.60H
原子16294ND2ASNH3685.130-12.35326.8831.0066.31H
原子16295CASNH3682.611-12.37929.5721.0067.27H
原子16296OASNH3683.701-11.80729.4931.0067.51H
原子16297NMETH3691.734-12.11530.5391.0066.39H
原子16298CAMETH3692.054-11.13831.5731.0066.31H
原子16299CBMETH3690.789-10.41232.0531.0065.45H
原子16300CGMETH3690.387-9.19831.2271.0063.91H
原子16301SDMETH369-1.207-8.47631.7261.0063.80H
原子16302CEMETH369-2.269-8.94430.3331.0058.77H
原子16303CMETH3692.731-11.83132.7511.0067.27H
原子16304OMETH3692.489-13.01133.0121.0066.42H
原子16305NLEUH3703.592-11.08633.4431.0068.10H
原子16306CALEUH3704.316-11.57434.6191.0067.17H
原子16307CBLEUH3705.813-11.31234.4711.0066.13H
原子16308CGLEUH3706.486-12.01533.3001.0065.93H
原子16309CD1LEUH3707.911-11.51533.1591.0065.26H
原子16310CD2LEUH3706.440-13.52733.5181.0064.64H
原子16311CLEUH3703.806-10.80335.8301.0067.13H
原子16312OLEUH3702.928-9.94835.7081.0066.53H
原子16313NHISH3714.358-11.10537.0001.0067.30H
原子16314CAHISH3713.960-10.42038.2251.0067.55H
原子16315CBHISH3714.274-11.29139.4401.0065.16H
原子16316CGHISH3713.388-12.49339.5491.0064.87H
原子16317CD2HISH3712.051-12.63539.3701.0064.94H
原子16318ND1HISH3713.868-13.74939.8471.0064.84H
原子16319CE1HISH3712.868-14.61339.8431.0063.14H
原子16320NE2HISH3711.754-13.96339.5571.0063.04H
原子16321CHISH3714.651-9.07438.3201.0069.02H
原子16322OHISH3715.818-8.94037.9651.0070.26H
原子16323NASPH3723.928-8.07138.7941.0070.90H
原子16324CAASPH3724.491-6.73138.8861.0074.99H
原子16325CBASPH3723.446-5.75839.4281.0076.10H
原子16326CGASPH3722.153-5.77738.6171.0077.81H
原子16327OD1ASPH3722.225-5.89337.3681.0077.90H
原子16328OD2ASPH3721.066-5.66539.2351.0077.62H
原子16329CASPH3725.765-6.64739.7161.0077.26H
原子16330OASPH3726.351-5.56839.8681.0076.59H
原子16331NASNH3736.199-7.79140.2361.0080.00H
原子16332CAASNH3737.409-7.84241.0361.0081.77H
原子16333CBASNH3737.175-8.63342.3121.0082.36H
原子16334CGASNH3736.401-7.84643.3241.0084.55H
原子16335OD1ASNH3736.572-6.62943.4391.0085.05H
原子16336ND2ASNH3735.551-8.52644.0771.0087.11H
原子16337CASNH3738.584-8.43140.2941.0082.64H
原子16338OASNH3739.706-8.37540.7871.0082.61H
原子16339NSERH3748.341-9.00939.1221.0084.10H
原子16340CASERH3749.443-9.57838.3521.0085.73H
原子16341CBSERH3748.929-10.34637.1241.0087.15H
原子16342OGSERH3748.191-9.51736.2401.0090.77H
原子16343CSERH37410.336-8.41637.9271.0085.89H
原子16344OSERH3749.847-7.30937.6681.0085.94H
原子16345NLYSH37511.642-8.66737.8681.0085.07H
原子16346CALYSH37512.609-7.63637.5081.0083.81H
原子16347CBLYSH37513.954-8.28437.1471.0083.15H
原子16348CGLYSH37515.129-7.30537.0991.0082.13H
原子16349CDLYSH37516.463-8.02737.2761.0079.73H
原子16350CELYSH37517.639-7.05537.3031.0078.89H
原子16351NZLYSH37517.868-6.38335.9941.0079.22H
原子16352CLYSH37512.115-6.74836.3701.0083.43H
原子16353OLYSH37512.031-5.52236.5161.0082.60H
原子16354NPROH37611.747-7.36135.2311.0083.27H
原子16355CDPROH37611.642-8.81835.0321.0082.53H
原子16356CAPROH37611.254-6.64634.0461.0083.52H
原子16357CBPROH37610.678-7.76933.1911.0082.35H
原子16358CGPROH37611.552-8.93133.5461.0082.51H
原子16359CPROH37610.204-5.57534.3631.0084.39H
原子16360OPROH37610.288-4.42033.9111.0083.49H
原子16361NCYSH3779.214-5.98635.1481.0085.52H
原子16362CACYSH3778.112-5.12935.5641.0086.68H
原子16363CCYSH3778.638-4.01236.4711.0086.80H
原子16364OCYSH3778.420-2.82636.1981.0087.03H
原子16365CBCYSH3777.071-5.98636.3021.0086.69H
原子16366SGCYSH3775.316-5.72635.8631.0090.58H
原子16367NILEH3789.340-4.40137.5391.0086.12H
原子16368CAILEH3789.900-3.44538.4981.0084.56H
原子16369CBILEH37810.926-4.13439.4481.0083.97H
原子16370CG2ILEH37811.603-3.10340.3531.0082.23H
原子16371CG1ILEH37810.213-5.20940.2851.0083.56H
原子16372CD1ILEH3789.012-4.71041.0921.0081.95H
原子16373CILEH37810.572-2.29737.7561.0084.25H
原子16374OILEH37810.733-1.19538.2981.0083.93H
原子16375NSERH37910.941-2.57036.5061.0083.19H
原子16376CASERH37911.584-1.58835.6441.0082.96H
原子16377CBSERH37912.221-2.28334.4361.0082.57H
原子16378OGSERH37913.108-3.30834.8431.0082.20H
原子16379CSERH37910.569-0.56435.1501.0082.73H
原子16380OSERH37910.5240.57235.6271.0082.98H
原子16381NLEUH3809.751-0.98334.1921.0082.49H
原子16382CALEUH3808.738-0.11433.6031.0081.87H
原子16383CBLEUH3807.861-0.92032.6341.0081.33H
原子16384CGLEUH3808.511-1.35131.3141.0081.13H
原子16385CD1LEUH3808.792-0.11230.4661.0080.12H
原子16386CD2LEUH3809.791-2.14231.5871.0080.54H
原子16387CLEUH3807.8690.57334.6511.0081.21H
原子16388OLEUH3807.4311.71034.4571.0080.82H
原子16389NASNH3817.630-0.11635.7621.0080.31H
原子16390CAASNH3816.8040.43336.8251.0079.88H
原子16391CBASNH3816.243-0.68937.7011.0079.23H
原子16392CGASNH3815.485-1.74136.9051.0078.18H
原子16393OD1ASNH3814.495-1.44936.2301.0077.26H
原子16394ND2ASNH3815.949-2.97936.9911.0077.54H
原子16395CASNH3817.6081.39537.6871.0080.59H
原子16396OASNH3817.0542.08138.5451.0081.55H
原子16397NARGH388-1.217-3.28644.0241.0063.08H
原子16398CAARGH388-2.340-2.42543.6631.0062.74H
原子16399CBARGH388-1.868-0.95843.5921.0062.27H
原子16400CGARGH388-2.9400.08143.2231.0061.71H
原子16401CDARGH388-3.5540.82044.4321.0059.89H
原子16402NEARGH388-4.7350.15644.9911.0060.51H
原子16403CZARGH388-5.7120.78145.6511.0061.12H
原子16404NH1ARGH388-5.6562.09245.8361.0063.14H
原子16405NH2ARGH388-6.7480.10046.1321.0060.24H
原子16406CARGH388-2.919-2.86742.3171.0062.00H
原子16407OARGH388-4.090-2.61842.0121.0060.33H
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原子16436CALAH3920.863-9.87042.0741.0073.64H
原子16437OALAH3920.211-10.68641.4171.0075.69H
原子16438NPROH3931.750-10.26443.0111.0073.03H
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原子16440CAPROH3931.999-11.67743.3341.0072.83H
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原子16442CGPROH3933.236-10.38544.8051.0073.92H
原子16443CPROH3930.951-12.20844.2931.0073.17H
原子16444OPROH3930.656-13.40644.3251.0071.68H
原子16445NVALH3940.416-11.28745.0881.0075.07H
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原子16482NASPH399-7.254-1.45741.9281.0085.45H
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原子16484CBASPH399-6.5460.88241.7401.0086.67H
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原子16488CASPH399-8.5340.06640.4711.0083.30H
原子16489OASPH399-7.990-0.05239.3761.0083.62H
原子16490NPROH400-9.8410.34540.5871.0082.73H
原子16491CDPROH400-10.5160.53941.8791.0083.23H
原子16492CAPROH400-10.7960.52239.4831.0083.11H
原子16493CBPROH400-12.0740.95640.1981.0083.26H
原子16494CGPROH400-11.9550.29741.5261.0083.31H
原子16495CPROH400-10.3941.53238.4041.0082.97H
原子16496OPROH400-10.9611.53837.3041.0082.87H
原子16497NGLUH401-9.4242.38738.7201.0082.38H
原子16498CAGLUH401-8.9683.41037.7821.0080.35H
原子16499CBGLUH401-8.8744.76138.4911.0082.97H
原子16500CGGLUH401-10.2215.31438.9551.0087.56H
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原子16503OE2GLUH401-12.4105.03938.0161.0090.26H
原子16504CGLUH401-7.6343.08837.1281.0077.35H
原子16505OGLUH401-7.1283.87636.3331.0076.55H
原子16506NGLUH402-7.0681.93337.4621.0074.84H
原子16507CAGLUH402-5.7931.52136.8841.0072.66H
原子16508CBGLUH402-4.6572.40937.4171.0074.64H
原子16509CGGLUH402-3.2952.15736.7601.0075.40H
原子16510CDGLUH402-2.2393.16137.1981.0075.79H
原子16511OE1GLUH402-1.0643.01436.7861.0074.95H
原子16512OE2GLUH402-2.5914.09737.9531.0076.48H
原子16513CGLUH402-5.5030.05037.1811.0068.62H
原子16514OGLUH402-4.438-0.29837.6881.0068.66H
原子16515NPROH403-6.449-0.83436.8491.0064.55H
原子16516CDPROH403-7.694-0.57735.1071.0063.69H
原子16517CAPROH403-6.278-2.26437.0891.0061.80H
原子16518CBPROH403-7.521-2.87036.4441.0062.26H
原子16519CGPROH403-7.882-1.87035.3811.0063.60H
原子16520CPROH403-4.990-2.88336.5671.0060.28H
原子16521OPROH403-4.512-3.87037.1221.0059.81H
原子16522NTRPH404-4.409-2.31435.5171.0059.61H
原子16523CATRPH404-3.179-2.89034.9631.0058.76H
原子16524CBTRPH404-3.392-3.27533.4901.0055.46H
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原子16526CD2TRPH404-4.499-5.65133.3791.0046.87H
原子16527CE2TRPH404-5.822-6.11333.2291.0047.01H
原子16528CE3TRPH404-3.476-6.58633.5771.0046.43H
原子16529CD1TRPH404-5.841-3.89233.0971.0048.97H
原子16530NE1TRPH404-6.620-5.01633.0541.0048.42H
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原子16532CZ3TRPH404-3.802-7.93633.6141.0045.53H
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原子16535OTRPH404-1.833-0.88034.7501.0059.42H
原子16536NSERH405-0.853-2.73035.5961.0061.11H
原子16537CASERH4050.444-2.10435.7851.0062.05H
原子16538CBSERH4051.383-3.05236.5181.0061.54H
原子16539OGSERH4052.083-3.87135.5971.0061.18H
原子16540CSERH4051.037-1.77934.4231.0063.78H
原子16541OSERH4050.956-2.58333.4961.0062.89H
原子16542NPROH4061.646-0.59334.2851.0065.71H
原子16543CDPROH4061.8100.48835.2741.0066.15H
原子16544CAPROH4062.239-0.21533.0041.0067.30H
原子16545CBPROH4063.1280.95833.3811.0066.40H
原子16546CGPROH4062.2921.64434.4161.0066.06H
原子16547CPROH4063.001-1.35232.3251.0069.07H
原子16548OPROH4063.036-1.42631.0951.0071.28H
原子16549NCYSH4073.602-2.24733.1031.0069.73H
原子16550CACYSH4074.333-3.35232.4911.0072.15H
原子16551CCYSH4073.383-4.47632.0941.0070.94H
原子16552OCYSH4073.609-5.15431.0931.0069.83H
原子16553CBCYSH4075.409-3.88733.4381.0077.40H
原子16554SGCYSH4075.262-5.66533.8311.0083.72H
原子16555NSERH4082.327-4.67932.8811.0070.40H
原子16556CASERH4081.351-5.71232.5561.0069.34H
原子16557CBSERH4080.176-5.70833.5421.0069.40H
原子16558OGSERH4080.563-6.12834.8421.0070.84H
原子16559CSERH4080.846-5.33431.1791.0068.40H
原子16560OSERH4080.651-6.18730.3161.0067.20H
原子16561NALAH4090.656-4.03130.9861.0067.80H
原子16562CAALAH4090.177-3.48429.7231.0067.03H
原子16563CBALAH409-0.152-1.99929.8781.0065.49H
原子16564CALAH4091.230-3.66528.6511.0066.52H
原子16565OALAH4090.977-4.26127.6131.0068.41H
原子16566NARGH4102.423-3.16028.9081.0065.78H
原子16567CAARGH4103.483-3.26927.9301.0066.62H
原子16568CBARGH4104.771-2.67628.4901.0069.40H
原子16569CGARGH4105.594-1.92527.4621.0073.46H
原子16570CDARGH4106.560-2.82426.7391.0076.21H
原子16571NEARGH4107.859-2.16826.6731.0081.14H
原子16572CZARGH4109.005-2.78926.4061.0083.58H
原子16573NH1ARGH4109.022-4.09926.1711.0084.50H
原子16574NH2ARGH41010.141-2.10126.3881.0085.92H
原子16575CARGH4103.704-4.71427.5321.0065.58H
原子16576OARGH4103.958-5.00626.3721.0065.55H
原子16577NPHEH4113.591-5.62428.4891.0065.60H
原子16578CAPHEH4113.806-7.03428.1861.0065.45H
原子16579CBPHEH4113.811-7.86429.4791.0065.36H
原子16580CGPHEH4115.192-8.13430.0061.0064.34H
原子16581CD1PHEH4115.926-7.12230.6251.0063.69H
原子16582CD2PHEH4115.789-9.38329.8151.0063.07H
原子16583CE1PHEH4117.228-7.35131.0411.0062.68H
原子16584CE2PHEH4117.090-9.62330.2271.0061.99H
原子16585CZPHEH4117.814-8.60730.8401.0062.82H
原子16586CPHEH4112.814-7.62427.1751.0064.38H
原子16587OPHEH4113.218-8.28826.2161.0063.14H
原子16588NILEH4121.524-7.38727.3811.0063.02H
原子16589CAILEH4120.526-7.91626.4671.0063.05H
原子16590CBILEH412-0.910-7.68427.0051.0062.16H
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原子16592CG1ILEH412-1.892-8.61126.2851.0060.16H
原子16593CD1ILEH412-3.301-8.50326.8151.0058.65H
原子16594CILEH4120.668-7.25625.0971.0064.96H
原子16595OILEH4120.451-7.89724.0671.0065.41H
原子16596NTHRH4131.039-5.97625.0871.0065.77H
原子16597CATHRH4131.199-5.24023.8371.0065.71H
原子16598CBTHRH4131.670-3.78324.0941.0065.89H
原子16599OG1THRH4130.673-3.08924.8531.0066.06H
原子16600CG2THRH4131.888-3.04022.7791.0064.63H
原子16601CTHRH4132.190-5.94622.9131.0065.95H
原子16602OTHRH4131.845-6.31321.7951.0064.97H
原子16603NASPH4143.415-6.15423.3791.0066.77H
原子16604CAASPH4144.411-6.82222.5571.0067.81H
原子16605CBASPH4145.750-6.91523.2851.0070.46H
原子16606CGASPH4146.303-5.56523.6481.0073.28H
原子16607OD1ASPH4146.236-4.65422.7921.0075.45H
原子16608OD2ASPH4146.813-5.42224.7841.0074.90H
原子16609CASPH4143.969-8.22322.1721.0067.50H
原子16610OASPH4144.407-8.74921.1551.0068.60H
原子16611NPHEH4153.110-8.83122.9861.0066.12H
原子16612CAPHEH4152.630-10.18522.7101.0064.58H
原子16613CBPHEH4151.812-10.70923.8901.0060.89H
原子16614CGPHEH4151.596-12.19723.8681.0056.87H
原子16615CD1PHEH4150.350-12.73724.1681.0054.59H
原子16616CD2PHEH4152.649-13.06623.5941.0055.21H
原子16617CE1PHEH4150.159-14.12124.1981.0053.19H
原子16618CE2PHEH4152.464-14.45423.6221.0052.05H
原子16619CZPHEH4151.221-14.97923.9241.0051.81H
原子16620CPHEH4151.764-10.20521.4521.0065.93H
原子16621OPHEH4152.025-10.96420.5131.0064.11H
原子16622NLEUH4160.729-9.36821.4541.0067.61H
原子16623CALEUH416-0.191-9.25320.3271.0069.64H
原子16624CBLEUH416-1.386-8.37820.7131.0068.37H
原子16625CGLEUH416-2.148-8.77421.9781.0067.74H
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原子16627CD2LEUH416-2.800-10.14821.8111.0066.51H
原子16628CLEUH4160.515-8.63419.1181.0071.68H
原子16629OLEUH4160.298-9.05517.9851.0070.58H
原子16630NASPH4171.358-7.63319.3731.0074.81H
原子16631CAASPH4172.105-6.94518.3181.0076.79H
原子16632CBASPH4172.908-5.77018.8951.0079.52H
原子16633CGASPH4172.048-4.54019.1661.0082.28H
原子16634OD1ASPH4172.609-3.53519.6611.0084.25H
原子16635OD2ASPH4170.824-4.57318.8871.0081.94H
原子16636CASPH4173.060-7.86217.5711.0076.48H
原子16637OASPH4173.349-7.62916.4021.0076.87H
原子16638NASNH4183.567-8.88718.2491.0076.62H
原子16639CAASNH4184.489-9.82417.6181.0076.48H
原子16640CBASNH4185.540-10.31418.6231.0078.80H
原子16641CGASNH4186.621-9.26618.9001.0081.02H
原子16642OD1ASNH4187.489-9.45719.7591.0082.51H
原子16643ND2ASNH4186.574-8.15618.1651.0080.32H
原子16644CASNH4183.740-11.00217.0131.0075.19H
原子16645OASNH4184.339-12.01916.6721.0074.84H
原子16646NGLYH4192.422-10.85216.8981.0073.77H
原子16647CAGLYH4191.589-11.87916.2911.0072.51H
原子16648CGLYH4191.306-13.15417.0541.0071.47H
原子16649OGLYH4191.326-14.23916.4811.0071.61H
原子16650NTYRH4201.022-13.03918.3401.0071.67H
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原子16652CBTYRH4201.498-14.15620.4581.0070.11H
原子16653CGTYRH4202.962-14.51620.3281.0068.58H
原子16654CD1TYRH4203.366-15.85420.2671.0067.38H
原子16655CE1TYRH4204.700-16.19620.0881.0066.54H
原子16656CD2TYRH4203.938-13.52420.2081.0067.37H
原子16657CE2TYRH4205.274-13.85520.0271.0067.75H
原子16658CZTYRH4205.648-15.19319.9681.0067.43H
原子16659OHTYRH4206.971-15.52019.7861.0068.81H
原子16660CTYRH420-0.741-14.37019.3621.0073.25H
原子16661OTYRH420-1.240-15.47719.5901.0073.87H
原子16662NGLYH421-1.443-13.24119.2881.0074.21H
原子16663CAGLYH421-2.879-13.24219.4991.0074.20H
原子16664CGLYH421-3.648-13.27318.1981.0073.71H
原子16665OGLYH421-4.786-12.81518.1321.0073.57H
原子16666NHISH422-3.024-13.81917.1601.0073.52H
原子16667CAHISH422-3.651-13.90315.8451.0072.91H
原子16668CBHISH422-2.734-14.63914.8641.0072.99H
原子16669CGHISH422-2.491-16.07015.2241.0073.48H
原子16670CD2HISH422-3.276-17.16715.0991.0073.37H
原子16671ND1HISH422-1.327-16.49615.8261.0073.68H
原子16672CE1HISH422-1.406-17.79416.0581.0075.02H
原子16673NE2HISH422-2.579-18.22515.6281.0074.62H
原子16674CHISH422-5.022-14.59215.8451.0071.58H
原子16675OHISH422-5.929-14.17415.1311.0073.90H
原子16676NCYSH423-5.170-15.64516.6371.0068.72H
原子16677CACYSH423-6.422-16.38816.6921.0066.93H
原子16678CCYSH423-7.521-15.61517.4101.0064.11H
原子16679OCYSH423-8.577-16.16117.6991.0061.08H
原子16680CBCYSH423-6.187-17.71317.4101.0070.81H
原子16681SGCYSH423-5.913-17.53519.2051.0075.71H
原子16682NLEUH424-7.263-14.34217.6811.0062.49H
原子16683CALEUH424-8.204-13.48618.4001.0062.27H
原子16684CBLEUH424-7.490-12.85319.5981.0061.65H
原子16685CGLEUH424-7.598-13.43821.0041.0059.32H
原子16686CD1LEUH424-7.736-14.94420.9891.0058.68H
原子16687CD2LEUH424-6.366-13.00121.7621.0059.94H
原子16688CLEUH424-8.821-12.36917.5681.0062.21H
原子16689OLEUH424-9.352-11.40318.1331.0061.79H
原子16690NLEUH425-8.768-12.49616.2431.0061.50H
原子16691CALEUH425-9.306-11.46015.3771.0060.21H
原子16692CBLEUH425-8.191-10.98414.4441.0057.67H
原子16693CGLEUH425-7.120-10.25315.2661.0056.88H
原子16694CD1LEUH425-5.821-10.11714.4821.0055.26H
原子16695CD2LEUH425-7.668-8.89115.6971.0055.87H
原子16696CLEUH425-10.591-11.79614.6011.0060.78H
原子16697OLEUH425-10.971-11.06713.6811.0062.98H
原子16698NASPH426-11.273-12.87814.9751.0058.81H
原子16699CAASPH426-12.524-13.23014.3101.0057.46H
原子16700CBASPH426-12.453-14.65413.7381.0058.68H
原子16701CGASPH426-12.783-15.72614.7521.0058.57H
原子16702OD1ASPH426-13.959-15.81615.1571.0058.97H
原子16703OD2ASPH426-11.865-16.48315.1241.0059.81H
原子16704CASPH426-13.669-13.10015.3021.0057.03H
原子16705OASPH426-13.622-13.68716.3771.0058.23H
原子16706NLYSH427-14.692-12.32314.9661.0056.12H
原子16707CALYSH427-15.810-12.15415.8901.0056.44H
原子16708CBLYSH427-16.915-11.29815.2671.0056.79H
原子16709CGLYSH427-16.578-9.82115.1501.0058.60H
原子16710CDLYSH427-17.580-8.95915.9271.0060.32H
原子16711CELYSH427-17.228-7.46615.8611.0059.07H
原子16712NZLYSH427-18.164-6.63216.6751.0058.06H
原子16713CLYSH427-16.399-13.49116.3171.0056.21H
原子16714OLYSH427-16.337-14.48015.5921.0056.05H
原子16715NPROH428-16.975-13.53817.5161.0056.92H
原子16716CDPROH428-17.082-12.45518.5101.0057.41H
原子16717CAPROH428-17.572-14.77818.0111.0059.03H
原子16718CBPROH428-17.769-14.48919.4951.0059.57H
原子16719CGPROH428-18.091-13.01219.4931.0058.79H
原子16720CPROH428-18.886-15.02517.2841.0060.64H
原子16721OPROH428-19.734-14.14017.2111.0060.71H
原子16722NGLUH429-19.068-16.22316.7481.0063.02H
原子16723CAGLUH429-20.299-16.49316.0241.0065.47H
原子16724CBGLUH429-20.362-17.95815.5591.0068.69H
原子16725CGGLUH429-21.338-18.20414.3781.0072.81H
原子16726CDGLUH429-20.791-17.76213.0101.0074.01H
原子16727OE1GLUH429-20.094-16.72412.9451.0074.09H
原子16728OE2GLUH429-21.076-18.44711.9981.0074.99H
原子16729CGLUH429-21.523-16.15216.8741.0064.62H
原子16730OGLUH429-22.394-15.41416.4291.0065.38H
原子16731NALAH430-21.590-16.65418.1021.0063.71H
原子16732CAALAH430-22.753-16.36618.9401.0063.17H
原子16733CBALAH430-23.925-17.21418.4811.0063.28H
原子16734CALAH430-22.504-16.58920.4281.0062.50H
原子16735OALAH430-22.816-17.65320.9581.0061.72H
原子16736NPROH431-21.967-15.57421.1231.0061.91H
原子16737CDPROH431-21.577-14.28320.5321.0061.80H
原子16738CAPROH431-21.647-15.59622.5551.0061.79H
原子16739CBPROH431-20.737-14.39222.7051.0061.95H
原子16740CGPROH431-21.351-13.42421.7551.0061.54H
原子16741CPROH431-22.834-15.51223.5011.0062.38H
原子16742OPROH431-23.965-15.29323.0701.0063.18H
原子16743NLEUH432-22.568-15.69524.7941.0061.85H
原子16744CALEUH432-23.614-15.59725.8071.0062.86H
原子16745CBLEUH432-23.337-16.52226.9831.0062.62H
原子16746CGLEUH432-23.095-17.99626.7141.0063.67H
原子16747CD1LEUH432-23.085-18.73928.0381.0064.39H
原子16748CD2LEUH432-24.181-18.53425.8161.0065.51H
原子16749CLEUH432-23.575-14.16926.3121.0063.92H
原子16750OLEUH432-22.633-13.43626.0231.0064.10H
原子16751NHISH433-24.583-13.76927.0751.0065.65H
原子16752CAHISH433-24.607-12.40927.6061.0068.30H
原子16753CBHISH433-26.041-11.88827.7161.0073.44H
原子16754CGHISH433-26.380-10.84626.6991.0079.16H
原子16755CD2HISH433-26.666-9.53026.8321.0081.07H
原子16756ND1HISH433-26.451-11.11925.3491.0082.38H
原子16757CE1HISH433-26.770-10.01624.6961.0083.26H
原子16758NE2HISH433-26.904-9.03725.5721.0084.28H
原子16759CHISH433-23.941-12.26928.9711.0066.34H
原子16760OHISH433-24.283-12.97729.9171.0067.59H
原子16761NLEUH434-22.988-11.35129.0651.0062.27H
原子16762CALEUH434-22.301-11.08730.3161.0059.75H
原子16763CBLEUH434-20.832-10.79330.0371.0055.09H
原子16764CGLEUH434-20.164-11.71529.0191.0051.69H
原子16765CD1LEUH434-18.710-11.36228.9061.0050.16H
原子16766CD2LEUH434-20.311-13.15229.4301.0050.81H
原子16767CLEUH434-23.006-9.84430.8671.0061.03H
原子16768OLEUH434-22.956-8.78830.2481.0062.76H
原子16769NPROH435-23.664-9.94732.0381.0060.87H
原子16770CDPROH435-23.554-11.04933.0091.0061.17H
原子16771CAPROH435-24.380-8.81332.6371.0059.80H
原子16772CBPROH435-24.540-9.22934.0971.0060.55H
原子16773CGPROH435-24.646-10.70134.0061.0061.41H
原子16774CPROH435-23.687-7.47132.5171.0058.96H
原子16775OPROH435-22.473-7.39532.3211.0058.95H
原子16776NVALH436-24.480-6.41232.6261.0058.38H
原子16777CAVALH436-23.968-5.04632.5771.0058.03H
原子16778CBVALH436-24.806-4.17131.6451.0056.35H
原子16779CG1VALH436-24.254-4.25030.2491.0054.15H
原子16780CG2VALH436-26.268-4.63331.6781.0055.15H
原子16781CVALH436-24.089-4.52934.0051.0058.35H
原子16782OVALH436-23.454-3.54934.4111.0058.86H
原子16783NTHRH437-24.927-5.22434.7601.0057.34H
原子16784CATHRH437-25.154-4.91536.1521.0057.31H
原子16785CBTHRH437-26.218-5.86336.7211.0057.20H
原子16786OG1THRH437-25.794-7.22036.5341.0058.49H
原子16787CG2THRH437-27.524-5.68435.9871.0058.99H
原子16788CTHRH437-23.843-5.08636.9401.0057.91H
原子16789OTHRH437-22.839-5.61136.4281.0057.87H
原子16790NPHEH438-23.868-4.63938.1921.0057.23H
原子16791CAPHEH438-22.718-4.72939.0851.0052.96H
原子16792CBPHEH438-22.676-3.50039.9841.0053.88H
原子16793CGPHEH438-21.901-2.35739.4151.0054.29H
原子16794CD1PHEH438-22.291-1.04839.6781.0054.83H
原子16795CD2PHEH438-20.745-2.58238.6721.0054.04H
原子16796CE1PHEH438-21.5430.01939.2171.0055.52H
原子16797CE2PHEH438-19.985-1.51938.2031.0055.00H
原子16798CZPHEH438-20.382-0.21638.4761.0056.40H
原子16799CPHEH438-22.793-5.98039.9511.0050.03H
原子16800OPHEH438-23.866-6.36440.4291.0046.98H
原子16801NPROH439-21.645-6.63240.1701.0049.14H
原子16802CDPROH439-20.275-6.28839.7491.0047.96H
原子16803CAPROH439-21.654-7.83940.9971.0048.91H
原子16804CBPROH439-20.171-8.08741.2401.0047.46H
原子16805CGPROH439-19.540-7.59239.9651.0047.34H
原子16806CPROH439-22.418-7.54142.2831.0049.59H
原子16807OPROH439-23.406-8.20942.6051.0049.06H
原子16808NGLYH440-21.960-6.50942.9911.0050.37H
原子16809CAGLYH440-22.578-6.09944.2421.0049.16H
原子16810CGLYH440-24.090-5.93944.2221.0049.07H
原子16811OGLYH440-24.740-6.16845.2501.0049.30H
原子16812NLYSH441-24.661-5.54243.0821.0047.23H
原子16813CALYSH441-26.109-5.37543.0141.0045.24H
原子16814CBLYSH441-26.521-4.37841.9271.0043.70H
原子16815CGLYSH441-27.727-3.52242.3141.0042.87H
原子16816CDLYSH441-27.318-2.43143.3081.0042.50H
原子16817CELYSH441-28.510-1.74543.9881.0042.36H
原子16818NZLYSH441-29.091-2.52945.1241.0038.28H
原子16819CLYSH441-26.686-6.73242.7081.0045.79H
原子16820OLYSH441-27.756-7.07643.2051.0043.55H
原子16821NASPH442-25.958-7.50141.8931.0049.00H
原子16822CAASPH442-26.371-8.85741.5151.0052.31H
原子16823CBASPH442-25.351-9.51140.5691.0057.01H
原子16824CGASPH442-25.548-9.11539.1091.0060.26H
原子16825OD1ASPH442-26.717-9.09438.6551.0061.88H
原子16826OD2ASPH442-24.532-8.85238.4141.0062.05H
原子16827CASPH442-26.459-9.69442.7831.0052.26H
原子16828OASPH442-27.484-10.31143.0781.0052.79H
原子16829NTYRH443-25.360-9.71243.5271.0052.11H
原子16830CATYRH443-25.280-10.44744.7761.0051.13H
原子16831CBTYRH443-24.122-11.44444.7341.0048.42H
原子16832CGTYRH443-24.269-12.46643.6391.0045.45H
原子16833CD1TYRH443-23.474-12.41942.5001.0043.95H
原子16834CE1TYRH443-23.662-13.32141.4661.0043.32H
原子16835CD2TYRH443-25.253-13.44543.7161.0044.06H
原子16836CE2TYRH443-25.449-14.34442.6891.0042.35H
原子16837CZTYRH443-24.657-14.27941.5711.0042.30H
原子16838OHTYRH443-24.893-15.17240.5581.0042.66H
原子16839CTYRH443-25.032-9.43845.8651.0052.24H
原子16840OTYRH443-23.988-8.78545.8771.0051.77H
原子16841NASPH444-25.985-9.28946.7761.0054.36H
原子16842CAASPH444-25.782-8.33447.8511.0057.39H
原子16843CBASPH444-27.101-8.02948.5801.0059.81H
原子16844CGASPH444-27.676-9.23549.2761.0062.35H
原子16845OD1ASPH444-26.925-10.22149.4431.0064.45H
原子16846OD2ASPH444-28.867-9.19349.6701.0063.37H
原子16847CASPH444-24.727-8.86348.8311.0057.66H
原子16848OASPH444-24.152-9.93548.6291.0058.24H
原子16849NALAH445-24.478-8.09849.8871.0058.03H
原子16850CAALAH445-23.486-8.45650.8931.0057.65H
原子16851CBALAH445-23.495-7.42652.0021.0058.06H
原子16852CALAH445-23.670-9.84751.4831.0057.61H
原子16853OALAH445-22.717-10.62951.5211.0056.68H
原子16854NASPH446-24.885-10.14751.9491.0057.98H
原子16855CAASPH446-25.179-11.45052.5501.0058.30H
原子16856CBASPH446-26.638-11.55052.9961.0058.64H
原子16857CGASPH446-26.973-10.59254.1071.0059.31H
原子16858OD1ASPH446-27.330-9.43953.8031.0060.00H
原子16859OD2ASPH446-26.868-10.98855.2861.0060.37H
原子16860CASPH446-24.892-12.60951.6171.0057.99H
原子16861OASPH446-24.278-13.59152.0181.0058.89H
原子16862NARGH447-25.341-12.51350.3741.0057.30H
原子16863CAARGH447-25.096-13.59749.4451.0056.16H
原子16864CBARGH447-25.830-13.34948.1321.0058.81H
原子16865CGARGH447-27.339-13.23648.2911.0062.84H
原子16866CDARGH447-28.036-14.14147.3191.0065.93H
原子16867NEARGH447-28.019-15.51747.7501.0069.99H
原子16868CZARGH447-27.707-16.58647.0181.0072.57H
原子16869NH1ARGH447-27.761-17.76347.6191.0073.49H
原子16870NH2ARGH447-27.312-16.51645.7411.0071.99H
原子16871CARGH447-23.598-13.71849.2131.0054.43H
原子16872OARGH447-23.046-14.81949.2921.0053.23H
原子16873NGLNH448-22.942-12.58848.9361.0052.76H
原子16874CAGLNH448-21.499-12.57948.7021.0050.71H
原子16875CBGLNH448-20.952-11.15048.7751.0049.39H
原子16876CGGLNH448-21.485-10.25447.6751.0049.76H
原子16877CDGLNH448-20.918-8.84047.7091.0052.76H
原子16878OE1GLNH448-19.697-8.63147.6081.0053.29H
原子16879NE2GLNH448-21.807-7.85747.8421.0051.90H
原子16880CGLNH448-20.850-13.46149.7581.0050.18H
原子16881OGLNH448-20.014-14.31249.4471.0049.51H
原子16882NCYSH449-21.263-13.26351.0061.0050.07H
原子16883CACYSH449-20.759-14.05352.1271.0049.23H
原子16884CCYSH449-20.995-15.53551.9061.0049.56H
原子16885OCYSH449-20.071-16.34452.0241.0050.41H
原子16886CBCYSH449-21.439-13.63353.4211.0046.43H
原子16887SGCYSH449-20.558-12.26554.2061.0046.57H
原子16888NGLNH450-22.243-15.87851.5971.0047.82H
原子16889CAGLNH450-22.624-17.25251.3361.0044.21H
原子16890CBGLNH450-24.059-17.31050.8521.0045.23H
原子16891CGGLNH450-25.029-16.71451.8141.0047.71H
原子16892CDGLNH450-26.452-16.96851.4001.0050.28H
原子16893OE1GLNH450-26.881-16.56650.3101.0051.39H
原子16894NE2GLNH450-27.201-17.64452.2651.0049.27H
原子16895CGLNH450-21.716-17.74750.2421.0042.61H
原子16896OGLNH450-21.190-18.85250.2851.0042.57H
原子16897NLEUH451-21.512-16.90549.2531.0040.73H
原子16898CALEUH451-20.670-17.31148.1711.0040.83H
原子16899CBLEUH451-20.659-16.20247.1181.0040.96H
原子16900CGLEUH451-21.970-16.10146.3421.0040.04H
原子16901CD1LEUH451-22.689-14.75646.5531.0041.68H
原子16902CD2LEUH451-21.622-16.33544.9161.0041.57H
原子16903CLEUH451-19.270-17.65448.6831.0040.83H
原子16904OLEUH451-18.591-18.51048.1301.0041.48H
原子16905NTHRH452-18.852-17.02949.7751.0042.24H
原子16906CATHRH452-17.511-17.28850.2931.0043.74H
原子16907CBTHRH452-16.799-15.97050.6581.0042.30H
原子16908OG1THRH452-16.502-15.23549.4641.0040.22H
原子16909CG2THRH452-15.507-16.25851.3751.0043.41H
原子16910CTHRH452-17.344-18.27651.4601.0045.46H
原子16911OTHRH452-16.365-19.01751.4851.0048.08H
原子16912NPHEH453-18.261-18.31152.4221.0045.26H
原子16913CAPHEH453-18.101-19.25553.5291.0045.06H
原子16914CBPHEH453-17.893-18.53654.8671.0045.04H
原子16915CGPHEH453-16.766-17.55054.8681.0044.37H
原子16916CD1PHEH453-16.975-16.23654.4631.0044.53H
原子16917CD2PHEH453-15.497-17.93355.2721.0044.22H
原子16918CE1PHEH453-15.942-15.32054.4591.0043.86H
原子16919CE2PHEH453-14.449-17.02455.2711.0045.41H
原子16920CZPHEH453-14.672-15.71254.8631.0045.98H
原子16921CPHEH453-19.269-20.20353.7061.0045.31H
原子16922OPHEH453-19.515-20.66854.8161.0046.31H
原子16923NGLYH454-20.003-20.48352.6381.0045.47H
原子16924CAGLYH454-21.123-21.39552.7721.0045.66H
原子16925CGLYH454-22.486-20.77953.0381.0046.15H
原子16926OGLYH454-22.611-19.63053.4561.0045.66H
原子16927NPROH455-23.539-21.56552.8211.0046.96H
原子16928CDPROH455-23.412-22.99052.4761.0047.82H
原子16929CAPROH455-24.944-21.20452.9931.0048.46H
原子16930CBPROH455-25.646-22.55252.9551.0048.96H
原子16931CGPROH455-24.797-23.32451.9921.0048.60H
原子16932CPROH455-25.280-20.42854.2471.0050.31H
原子16933OPROH455-25.992-19.42854.1811.0051.62H
原子16934NASPH456-24.765-20.87855.3841.0051.32H
原子16935CAASPH456-25.076-20.22356.6491.0054.27H
原子16936CBASPH456-24.678-21.10957.8351.0057.37H
原子16937CGASPH456-25.679-22.22258.1021.0062.20H
原子16938OD1ASPH456-26.899-21.93458.1461.0065.01H
原子16939OD2ASPH456-25.246-23.38458.2891.0064.75H
原子16940CASPH456-24.491-18.83956.8671.0054.79H
原子16941OASPH456-25.112-17.99957.5221.0056.00H
原子16942NSERH457-23.309-18.58456.3241.0053.70H
原子16943CASERH457-22.678-17.29156.5361.0051.68H
原子16944CBSERH457-21.413-17.18455.7061.0049.60H
原子16945OGSERH457-20.608-16.15356.2271.0047.57H
原子16946CSERH457-23.588-16.11856.2221.0052.16H
原子16947OSERH457-24.494-16.24055.4101.0053.43H
原子16948NARGH458-23.349-14.99156.8841.0053.10H
原子16949CAARGH458-24.120-13.77056.6771.0054.75H
原子16950CBARGH458-25.128-13.58357.7971.0058.01H
原子16951CGARGH458-26.284-14.54757.7201.0064.65H
原子16952CDARGH458-27.182-14.21856.5311.0070.80H
原子16953NEARGH458-28.241-15.20856.3541.0075.01H
原子16954CZARGH458-28.063-16.41555.8211.0077.04H
原子16955NH1ARGH458-26.864-16.79455.3981.0077.23H
原子16956NH2ARGH458-29.085-17.25455.7281.0078.58H
原子16957CARGH458-23.149-12.61156.6691.0055.11H
原子16958OARGH458-21.947-12.81356.7841.0055.98H
原子16959NHISH459-23.650-11.39256.5491.0055.26H
原子16960CAHISH459-22.748-10.25056.5301.0054.99H
原子16961CBHISH459-23.295-9.15855.6201.0053.66H
原子16962CGHISH459-22.333-8.03955.3931.0054.71H
原子16963CD2H1SH459-20.987-8.04255.2261.0054.82H
原子16964ND1HISH459-22.731-6.72555.2761.0055.32H
原子16965CE1HISH459-21.673-5.96755.0431.0055.65H
原子16966NE2HISH459-20.602-6.74155.0081.0054.86H
原子16967CHISH459-22.512-9.64657.9111.0055.79H
原子16968OHISH459-23.427-9.57858.7241.0055.80H
原子16969NCYSH460-21.273-9.22858.1701.0056.52H
原子16970CACYSH460-20.882-8.55759.4221.0055.85H
原子16971CCYSH460-20.493-7.16158.9201.0054.25H
原子16972OCYSH460-19.324-6.88658.6661.0054.19H
原子16973CBCYSH460-19.644-9.21660.0761.0056.95H
原子16974SGCYSH460-19.875-10.83860.8851.0058.39H
原子16975NPROH461-21.476-6.27858.7341.0052.71H
原子16976CDPROH461-22.917-6.53058.8521.0052.11H
原子16977CAPROH461-21.227-4.92158.2521.0053.15H
原子16978CBPROH461-22.623-4.43057.9131.0052.69H
原子16979CGPROH461-23.466-5.14558.8911.0051.93H
原子16980CPROH461-20.491-3.99259.2161.0054.62H
原子16981OPROH461-19.621-3.21658.8051.0055.42H
原子16982NGLNH462-20.853-4.06660.4921.0055.59H
原子16983CAGLNH462-20.238-3.25461.5411.0056.89H
原子16984CBGLNH462-20.403-3.98162.8781.0056.89H
原子16985CGGLNH462-19.913-5.43262.8131.0060.23H
原子16986CDGLNH462-21.014-6.45863.0591.0060.22H
原子16987OE1GLNH462-20.882-7.64162.7161.0060.10H
原子16988NE2GLNH462-22.099-6.01063.6671.0061.29H
原子16989CGLNH462-18.744-2.91861.3231.0057.23H
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原子17005OPROH464-13.074-1.46459.3101.0058.13H
原子17006NPROH465-13.4800.01557.6841.0058.30H
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原子17013NPROH466-16.3990.59855.6461.0060.67H
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原子17029CALAH468-12.324-3.95552.3751.0049.15
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原子17061OCYSH472-18.065-13.99359.1501.0049.42
原子17062CBCYSH472-18.725-13.79756.0891.0045.88
原子17063SGCYSH472-18.673-13.00754.4441.0044.91
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原子17069OSERH473-20.019-16.33359.0681.0046.65
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原子17072CGLYH474-20.089-18.27962.7941.0064.10
原子17073OGLYH474-19.871-17.51963.7391.0064.56
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原子17076CBHISH475-21.427-21.40664.1901.0075.55
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原子17078CD2HISH475-23.977-20.97163.9031.0082.71
原子17079ND1HISH475-23.248-21.27465.9411.0083.21H
原子17080CE1HISH475-24.559-21.12166.0151.0084.10H
原子17081NE2HISH475-25.025-20.93764.7921.0084.82H
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原子17083OHISH475-18.305-20.75363.5941.0071.90H
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原子17090CLEUH476-17.715-21.96667.3301.0071.92H
原子17091OLEUH476-18.755-21.77667.9711.0072.66H
原子17092NASNH477-16.860-22.95367.5941.0070.37H
原子17093CAASNH477-17.129-23.89068.6731.0068.60H
原子17094CBASNH477-15.819-24.53769.1581.0069.36H
原子17095CGASNH477-15.114-23.73670.2341.0069.78H
原子17096OD1ASNH477-15.404-23.89071.4191.0071.04H
原子17097ND2ASNH477-14.182-22.88269.8301.0068.65H
原子17098CASNH477-17.878-23.16469.7921.0067.53H
原子17099OASNH477-17.285-22.53370.6591.0067.53H
原子17100NGLYH478-19.207-23.21169.7061.0066.12H
原子17101CAGLYH478-20.053-22.58070.6981.0063.14H
原子17102CGLYH478-20.540-21.16670.4381.0062.02H
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原子17105CAHISH479-19.954-18.79570.1771.0060.30H
原子17106CBHISH479-19.085-17.99371.1191.0063.22H
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原子17109ND1HISH479-17.538-19.46472.4471.0068.80H
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原子17139NE2GLNH483-14.677-18.40958.6331.0051.76H
原子17140CGLNH483-14.132-13.42258.2301.0050.46H
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原子17172CSERH487-12.273-8.08849.9331.0053.46H
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原子17180OPROH488-14.768-7.68648.4821.0049.89H
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原子17217CTHRH493-22.958-1.82147.5941.0047.85H
原子17218OTHRH493-22.170-0.93847.9111.0047.86H
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原子17223CGPROH494-26.565-1.73047.7921.0049.90H
原子17224CPROH494-23.896-0.56049.9491.0053.64H
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原子17236NPROH497-26.5575.30452.2081.0069.22H
原子17237CDPROH497-26.2965.97853.4951.0068.73H
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原子17240CGPROH497-27.6626.48753.8711.0069.25H
原子17241CPROH497-27.6946.23150.1251.0069.64H
原子17242OPROH497-28.3145.64549.2251.0069.65H
原子17243NALAH498-26.9117.27649.8881.0069.25H
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原子17246CALAH498-25.4737.19147.9681.0069.62H
原子17247OALAH498-24.9167.71247.0001.0070.29H
原子17248NGLNH499-25.0216.08548.5541.0069.64H
原子17249CAGLNH499-23.7905.47548.0751.0070.74H
原子17250CBGLNH499-22.5976.04748.8501.0073.36H
原子17251CGGLNH499-22.8167.42649.4641.0077.82H
原子17252CDGLNH499-23.2627.36250.9221.0079.91H
原子17253OE1GLNH499-24.1498.10851.3471.0080.57H
原子17254NE2GLNH499-22.6326.47851.6991.0080.70H
原子17255CGLNH499-23.6843.95348.0981.0069.29H
原子17256OGLNH499-24.4073.26448.8091.0068.57H
原子17257NALAH500-22.7433.46347.2961.0068.55H
原子17258CAALAH500-22.4082.04747.1531.0066.76H
原子17259CBALAH500-23.0651.47845.9081.0066.38H
原子17260CALAH500-20.8862.11146.9901.0065.23H
原子17261OALAH500-20.3193.18847.1271.0064.63H
原子17262NCYSH501-20.2001.01146.7071.0064.21H
原子17263CACYSH501-18.7571.15446.5801.0065.56H
原子17264CCYSH501-18.0200.63845.3641.0066.19H
原子17265OCYSH501-18.445-0.30244.7021.0067.92H
原子17266CBCYSH501-18.0520.63547.8201.0066.33H
原子17267SGCYSH501-18.721-0.83348.6561.0067.69H
原子17268NMETH502-16.8841.27645.1021.0065.40H
原子17269CAMETH502-16.0430.95643.9661.0065.94H
原子17270CBMETH502-16.1302.06842.9271.0066.98H
原子17271CGMETH502-17.3341.96542.0391.0069.03H
原子17272SDMETH502-17.2930.38541.1951.0071.31H
原子17273CEMETH502-15.8890.61440.1411.0070.24H
原子17274CMETH502-14.5890.75944.3311.0066.77H
原子17275OMETH502-13.8641.72244.5681.0066.62H
原子17276NGLYH503-14.156-0.49244.3551.0067.37H
原子17277CAGLYH503-12.773-0.76444.6711.0067.76H
原子17278CGLYH503-12.468-0.58146.1391.0068.33H
原子17279OGLYH503-11.5350.12946.4981.0068.49H
原子17280NGLYH504-13.266-1.21346.9911.0068.55H
原子17281CAGLYH504-13.033-1.13148.4211.0069.54H
原子17282CGLYH504-13.3980.18249.0701.0070.38H
原子17283OGLYH504-13.5630.25150.2841.0070.27H
原子17284NARGH505-13.5281.22848.2701.0071.78H
原子17285CAARGH505-13.8802.53148.8081.0073.37H
原子17286CBARGH505-13.0873.62248.0771.0075.37H
原子17287CGARGH505-13.1325.01948.7001.0077.48H
原子17288CDARGH505-12.3746.02647.8231.0079.87H
原子17289NEARGH505-11.0035.59547.5411.0081.42H
原子17290CZARGH505-10.0005.66948.4081.0082.70H
原子17291NH1ARGH505-10.2086.17049.6211.0083.85H
原子17292NH2ARGH505-8.7965.22248.0711.0082.59H
原子17293CARGH505-15.3762.72548.6081.0073.05H
原子17294OARGH505-15.9072.44147.5321.0073.39H
原子17295NCYSH506-16.0543.19149.6481.0072.49H
原子17296CACYSH506-17.4823.41849.5621.0073.07H
原子17297CCYSH506-17.7594.79948.9421.0074.86H
原子17298OCYSH506-17.9485.77649.6531.0075.95H
原子17299CBCYSH506-18.0863.28450.9651.0070.88H
原子17300SGCYSH506-19.8753.60551.0901.0072.92H
原子17301NLEUH507-17.7734.87047.6101.0077.02H
原子17302CALEUH507-18.0186.12146.8851.0079.31H
原子17303CBLEUH507-17.7655.91845.3971.0081.81H
原子17304CGLEUH507-16.5376.59444.7851.0085.17H
原子17305CD1LEUH507-16.9547.27043.4701.0086.03H
原子17306CD2LEUH507-15.9587.62545.7481.0085.05H
原子17307CLEUH507-19.4246.68847.0581.0080.96H
原子17308OLEUH507-20.2916.04347.6321.0081.36H
原子17309NHISH508-19.6547.88946.5301.0082.18H
原子17310CAHISH508-20.9608.55046.6501.0083.18H
原子17311CBHISH508-20.75410.05046.9371.0083.92H
原子17312CGHISH508-21.66010.60347.9961.0084.68H
原子17313CD2HISH508-21.42910.90049.2971.0084.72H
原子17314ND1HISH508-22.98810.90247.7651.0086.23H
原子17315CE1HISH508-23.53511.35848.8791.0085.19H
原子17316NE2HISH508-22.61111.36649.8231.0084.97H
原子17317CHISH508-21.8538.37045.4081.0083.30H
原子17318OHISH508-21.3928.41544.2641.0083.11H
原子17319ZNZNH1-0.052-15.52938.4281.0090.26H
原子17320CACAH2-11.066-16.06917.5341.0042.70H
原子17321CACAH3-14.670-18.66315.7421.0050.78H
原子17322OHOHW130.075-19.42166.5901.0033.23W
原子17323OHOHW2-24.2754.25290.7371.0042.20W
原子17324OHOHW360.110-6.41764.1661.0028.67W
原子17325OHOHW4-10.685-17.09043.3691.0029.50W
原子17326OHOHW543.8263.95898.7471.0015.76W
原子17327OHOHW724.6574.296148.2811.0050.00W
原子17328OHOHW8-13.556-4.110100.1721.0013.03W
原子17329OHOHW925.814-28.95874.4331.0037.43W
原子17330OHOHW10-35.159-8.20783.4811.0027.53W
原子17331OHOHW11-9.836-19.236121.7371.0025.86W
原子17332OHOHW12-17.893-6.81556.0061.0041.03W
原子17333OHOHW13-1.075-24.646133.2761.0011.54W
原子17334OHOHW1432.472-2.723130.3911.0027.22W
原子17335OHOHW15-10.514-2.47956.8971.0029.93W
原子17336OHOHW1654.418-1.525105.4601.0042.57W
原子17337OHOHW1712.749-9.452107.3011.0030.66W
原子17338OHOHW1836.561-4.400117.8571.0026.18W
原子17339OHOHW1947.852-34.34986.8141.0026.11W
原子17340OHOHW20-45.767-0.34488.7161.0031.67W
原子17341OHOHW2137.646-6.146132.0261.0026.06W
原子17342OHOHW2241.9831.43797.6301.0046.97W
原子17343OHOHW2331.2685.384133.0891.0027.25W
原子17344OHOHW24-15.706-6.839140.1451.0033.57W
原子17345OHOHW2546.7464.14997.9811.0022.06W
原子17346OHOHW2712.792-11.961108.3521.0029.37W
原子17347OHOHW2817.397-27.617142.5371.0026.32W
原子17348OHOHW2935.642-5.57397.6501.0028.70W
原子17349OHOHW303.507-32.980121.1261.0039.58W
原子17350OHOHW31-22.204-23.768123.1121.0018.04W
原子17351OHOHW3227.843-24.49162.2121.0016.61W
原子17352OHOHW3331.838-5.625144.6521.0030.83W
原子17353OHOHW3412.983-19.179133.7731.0024.52W
原子17354OHOHW35-23.785-23.20976.6951.0034.90W
原子17355OHOHW3632.296-19.49345.3571.0028.78W
原子17356OHOHW3737.675-7.33886.8701.0032.97W
原子17357OHOHW38-24.228-23.686124.7071.0035.62W
原子17358OHOHW392.862-23.087131.0201.0035.10W
原子17359OHOHW40-22.9765.08986.5501.0050.78W
原子17360OHOHW4114.942-33.40769.8231.0027.51W
原子17361OHOHW4241.494-10.11348.7361.0024.47W
原子17362OHOHW43-28.645-24.615111.1821.0040.18W
原子17363OHOHW44-12.137-4.415126.4201.0021.05W
原子17364OHOHW4515.826-16.940151.4761.0026.06W
原子17365OHOHW46-22.415-3.88389.3231.0028.01W
原子17366OHOHW4730.1284.70566.8671.0028.33W
原子17367OHOHW4842.253-4.61598.9671.0028.87W
原子17368OHOHW4965.9320.076100.6011.0041.77W
原子17369OHOHW5033.650-4.87983.9391.0045.54W
原子17370OHOHW5154.539-21.893100.4931.0025.36W
原子17371OHOHW525.527-19.685100.0751.0031.39W
原子17372OHOHW5321.534-28.68360.2731.0032.21W
原子17373OHOHW5417.343-26.00845.1731.0046.58W
原子17374OHOHW559.957-26.755108.9681.0044.91W
原子17375OHOHW5635.6695.363133.0921.0050.11W
原子17376OHOHW5717.025-34.347142.8271.0024.49W
原子17377OHOHW5814.369-25.304143.5541.0033.24W
原子17378OHOHW5939.460-0.67987.8001.0021.64W
原子17379OHOHW6063.279-12.91391.0731.0028.39W
原子17380OHOHW6134.465-5.06471.9491.0044.35W
原子17381OHOHW62-20.756-23.04878.3311.0058.06W
原子17382OHOHW6334.201-13.56861.1431.0054.01W
原子17383OHOHW64-30.7308.10389.5831.0029.85W
原子17384OHOHW6560.927-18.45187.1491.0026.59W
原子17385OHOHW6613.600-20.57152.3881.0027.08W
原子17386OHOHW6719.676-17.355103.6811.0041.59W
原子17387OHOHW68-6.9272.682140.1541.0036.78W
原子17388OHOHW6940.0345.536133.6091.0049.89W
原子17389OHOHW70-2.746-20.022136.4721.0031.17W
原子17390OHOHW7125.866-17.469109.0741.0017.47W
原子17391OHOHW7244.882-5.207112.6841.0033.60W
原子17392OHOHW7325.505-10.609122.1781.0028.02W
原子17393OHOHW7419.825-8.22177.9501.0044.85W
原子17394OHOHW7528.1301.74477.6431.0055.75W
原子17395OHOHW7633.957-0.96873.4511.0052.97W
原子17396OHOHW7730.117-12.99666.0441.0027.39W
原子17397OHOHW7832.847-5.35361.5351.0019.28W
原子17398OHOHW79-14.499-2.413114.1681.0026.29W
原子17399OHOHW80-10.9402.035111.1341.0034.63W
原子17400OHOHW8177.453-28.23759.0041.0058.38W
原子17401OHOHW8259.103-0.61762.3361.0055.54W
原子17402OHOHW8370.555-10.27854.4141.0030.55W
原子17403OHOHW84-50.900-11.837134.1011.0028.81W
原子17404OHOHW8546.618-13.045104.6301.0032.45W
原子17405OHOHW8648.589-26.560112.0541.0032.63W
原子17406OHOHW8731.514-21.262109.0451.0035.54W
原子17407OHOHW8833.869-32.58886.3181.0041.27W
原子17408OHOHW8944.189-2.70480.3621.0027.66W
原子17409OHOHW9040.834-17.127104.5011.0035.54W
表5与化合物1结合的Agg-1-A1C2多肽的结构坐标
#名残基(Res)/链/残基(Res)#XYZoccBSegID
原子1CBALAA21450.69611.246-9.6871.0061.23A
原子2CALAA21452.2569.665-8.5541.0061.48A
原子3OALAA21451.9498.519-8.8871.0062.01A
原子4NALAA21452.70910.452-10.8891.0059.65A
原子5CAALAA21452.15310.816-9.5501.0061.67A
原子6NSERA21552.6869.984-7.3321.0061.00A
原子7CASERA21552.8338.993-6.2591.0058.18A
原子8CBSERA21553.8169.483-5.1971.0057.69A
原子9OGSERA21555.1429.395-5.6711.0059.64A
原子10CSERA21551.5008.695-5.5961.0056.60A
原子11OSERA21550.9579.518-4.8521.0056.23A
原子12NLEUA21650.9857.502-5.8711.0054.05A
原子13CALEUA21649.7097.052-5.3351.0050.88A
原子14CBLEUA21649.3375.742-6.0061.0047.67A
原子15CGLEUA21649.3885.840-7.5201.0042.19A
原子16CD1LEUA21649.6654.477-8.1061.0042.19A
原子17CD2LEUA21648.0876.415-8.0271.0042.09A
原子18CLEUA21649.7946.848-3.8271.0050.55A
原子19OLEUA21650.6096.061-3.3491.0050.40A
原子20NSERA21748.9527.552-3.0781.0050.10A
原子21CASERA21748.9647.421-1.6291.0050.82A
原子22CBSERA21748.0148.440-0.9891.0048.60A
原子23OGSERA21746.6988.263-1.4581.0050.10A
原子24CSERA21748.5756.001-1.2201.0051.87A
原子25OSERA21747.8245.321-1.9231.0054.31A
原子26NARGA21849.0975.552-0.0831.0051.52A
原子27CAARGA21848.8034.2090.3941.0048.92A
原子28CBARGA21850.0193.3150.1581.0051.49A
原子29CGARGA21850.3523.207-1.3251.0053.02A
原子30CDARGA21851.4672.215-1.5881.0059.43A
原子31NEARGA21851.5301.829-2.9981.0061.55A
原子32CZARGA21851.8542.655-3.9851.0063.21A
原子33NH1ARGA21852.1553.925-3.7251.0063.67A
原子34NH2ARGA21851.8672.211-5.2341.0064.44A
原子35CARGA21848.3714.1701.8531.0044.84A
原子36OARGA21848.7475.0232.6591.0043.74A
原子37NPHEA21947.5413.1912.1761.0040.33A
原子38CAPHEA21947.0613.0433.5311.0038.22A
原子39CBPHEA21945.5913.4353.6211.0033.22A
原子40CGPHEA21945.2844.7382.9701.0034.58A
原子41CD1PHEA21944.9994.8001.6081.0036.39A
原子42CD2PHEA21945.3425.9213.6971.0035.86A
原子43CE1PHEA21944.7806.0290.9761.0035.94A
原子44CE2PHEA21945.1277.1563.0771.0035.33A
原子45CZPHEA21944.8467.2091.7111.0035.16A
原子46CPHEA21947.2421.5993.9541.0038.80A
原子47OPHEA21946.6710.6823.3491.0040.97A
原子48NVALA22048.0621.3984.9801.0036.98A
原子49CAVALA22048.3070.0645.4891.0035.57A
原子50CBVALA22049.725-0.0536.0691.0033.70A
原子51CG1VALA22049.952-1.4666.5741.0034.47A
原子52CG2VALA22050.7620.3144.9991.0030.27A
原子53CVALA22047.272-0.2046.5791.0036.07A
原子54OVALA22047.3500.3587.6641.0036.63A
原子55NGLUA22146.285-1.0386.2781.0036.90A
原子56CAGLUA22145.253-1.3397.2531.0040.27A
原子57CBGLUA22143.983-1.7936.5321.0041.45A
原子58CGGLUA22143.472-0.6515.6321.0043.78A
原子59CDGLUA22142.193-0.9564.8851.0045.59A
原子60OE1GLUA22142.212-1.8003.9621.0042.66A
原子61OE2GLUA22141.162-0.3335.2211.0049.06A
原子62CGLUA22145.846-2.3868.1621.0040.81A
原子63OGLUA22146.196-3.4847.7261.0042.44A
原子64NTHRA22245.973-2.0199.4341.0038.68A
原子65CATHRA22246.614-2.87210.4191.0036.83A
原子66CBTHRA22247.805-2.14411.0781.0037.40A
原子67OG1THRA22248.495-1.36110.0961.0039.35A
原子68CG2THRA22248.774-3.14911.6951.0036.22A
原子69CTHRA22245.775-3.41511.5511.0036.38A
原子70OTHRA22244.921-2.72612.1321.0035.50A
原子71NLEUA22346.072-4.66611.8701.0034.32A
原子72CALEUA22345.425-5.37812.9481.0033.08A
原子73CBLEUA22345.090-6.79712.5021.0033.83A
原子74CGLEUA22344.941-7.81313.6291.0032.55A
原子75CD1LEUA22343.675-7.50614.4131.0031.61A
原子76CD2LEUA22344.916-9.21813.0311.0031.76A
原子77CLEUA22346.502-5.40714.0081.0030.60A
原子78OLEUA22347.605-5.85913.7451.0030.86A
原子79NVALA22446.194-4.91015.1931.0031.32A
原子80CAVALA22447.165-4.87416.2871.0030.20A
原子81CBVALA22447.212-3.45716.9391.0027.54A
原子82CG1VALA22448.142-3.44318.1471.0019.93A
原子83CG2VALA22447.647-2.44315.9081.0023.75A
原子84CVALA22446.752-5.88417.3461.0031.28A
原子85OVALA22445.625-5.84317.8531.0031.90A
原子86NVALA22547.651-6.79317.6901.0029.82A
原子87CAVALA22547.301-7.77518.6971.0034.14A
原子88CBVALA22547.368-9.21318.1161.0036.19A
原子89CG1VALA22546.886-10.20719.1671.0037.15A
原子90CG2VALA22546.524-9.31416.8381.0033.07A
原子91CVALA22548.193-7.69819.9371.0035.23A
原子92OVALA22549.420-7.58119.8281.0037.35A
原子93NALAA22647.576-7.75121.1141.0035.92A
原子94CAALAA22648.325-7.73022.3741.0039.46A
原子95CBALAA22647.853-6.58823.2741.0040.61A
原子96CALAA22648.081-9.06323.0591.0039.49A
原子97OALAA22646.939-9.50723.1691.0037.55A
原子98NASPA22749.143-9.70723.5191.0042.26A
原子99CAASPA22748.974-10.99624.1611.0047.19A
原子100CBASPA22750.174-11.89123.8551.0049.37A
原子101CGASPA22751.371-11.58824.7241.0051.29A
原子102OD1ASPA22751.651-10.39924.9631.0053.84A
原子103OD2ASPA22752.045-12.54725.1571.0055.48A
原子104CASPA22748.735-10.94725.6661.0049.51A
原子105OASPA22748.691-9.88026.2881.0049.23A
原子106NASPA22848.552-12.14326.2151.0052.09A
原子107CAASPA22848.309-12.40927.6341.0051.65A
原子108CBASPA22848.468-13.92727.8461.0055.14A
原子109CGASPA22848.394-14.33729.2991.0059.45A
原子110OD1ASPA22847.315-14.16229.9081.0064.86A
原子111CD2ASPA22849.416-14.83729.8301.0060.97A
原子112CASPA22849.242-11.62728.5901.0049.48A
原子113OASPA22848.782-10.87129.4571.0045.31A
原子114NLYSA22950.550-11.82528.4131.0046.98A
原子115CALYSA22951.580-11.19129.2331.0045.71A
原子116CBLYSA22952.951-11.61928.7351.0046.90A
原子117CGLYSA22953.140-13.11328.7241.0050.83A
原子118CDLYSA22954.334-13.51127.8931.0053.93A
原子119CELYSA22954.592-14.99128.0401.0055.62A
原子120NZLYSA22954.755-15.29829.4851.0058.24A
原子121CLYSA22951.492-9.68229.1961.0043.93A
原子122OLYSA22951.694-8.99830.2031.0043.71A
原子123NMETA23051.201-9.17728.0061.0042.21A
原子124CAMETA23051.067-7.75527.7641.0037.80A
原子125CBMETA23050.724-7.54926.3001.0035.34A
原子126CGMETA23050.988-6.16125.7971.0041.04A
原子127SDMETA23052.728-5.79125.4771.0038.40A
原子128CEMETA23052.522-4.17724.6901.0039.66A
原子129CMETA23049.954-7.20328.6531.0037.53A
原子130OMETA23050.151-6.24129.4081.0036.17A
原子131NALAA23148.786-7.83828.5631.0037.21A
原子132CAALAA23147.609-7.44729.3411.0036.72A
原子133CBALAA23146.469-8.44129.1051.0036.39A
原子134CALAA23147.934-7.37730.8231.0036.07A
原子135OALAA23147.499-6.46231.5291.0034.96A
原子136NALAA23248.693-8.36331.2861.0034.97A
原子137CAALAA23249.096-8.42132.6771.0034.11A
原子138CBALAA23249.965-9.65332.9121.0030.97A
原子139CALAA23249.879-7.14833.0071.0035.32A
原子140OALAA23249.526-6.41233.9301.0036.77A
原子141NPHEA23350.925-6.87332.2331.0033.51A
原子142CAPHEA23351.750-5.70532.4901.0032.89A
原子143CBPHEA23352.983-5.71831.5851.0031.24A
原子144CGPHEA23354.065-4.76332.0241.0029.60A
原子145CD1PHEA23355.108-5.19932.8441.0028.49A
原子146CD2PHEA23354.033-3.42331.6321.0029.46A
原子147CE1PHEA23356.114-4.31933.2721.0026.70A
原子148CE2PHEA23355.031-2.52332.0491.0028.99A
原子149CZPHEA23356.076-2.97632.8731.0029.63A
原子150CPHEA23351.064-4.33532.3801.0034.18A
原子151OPHEA23351.278-3.48033.2411.0035.25A
原子152NHISA23450.248-4.11431.3441.0033.66A
原子153CAHISA23449.600-2.80131.1681.0032.20A
原子154CBHISA23449.545-2.41229.6831.0027.85A
原子155CGHISA23450.879-2.06129.0951.0024.92A
原子156CD2HISA23451.570-0.89829.0901.0024.15A
原子157ND1HISA23451.672-2.97828.4391.0025.70A
原子158CE1HISA23452.795-2.39628.0581.0023.10A
原子159NE2HISA23452.758-1.13328.4411.0023.11A
原子160CHISA23448.201-2.66231.7551.0033.15A
原子161OHISA23447.637-1.55731.8031.0033.87A
原子162NGLYA23547.637-3.78032.1981.0032.02A
原子163CAGLYA23546.307-3.73632.7691.0029.97A
原子164CGLYA23545.361-2.85531.9711.0029.51A
原子165OGLYA23545.300-2.93430.7451.0029.35A
原子166NALAA23644.633-1.99432.6681.0029.10A
原子167CAALAA23643.669-1.12032.0181.0028.52A
原子168CBALAA23642.827-0.43233.0581.0025.56A
原子169CALAA23644.256-0.08431.0761.0029.39A
原子170OALAA23643.5280.49730.2811.0030.55A
原子171NGLYA23745.5580.16631.1511.0029.68A
原子172CAGLYA23746.1241.16930.2661.0028.65A
原子173CGLYA23746.6570.64428.9491.0028.54A
原子174OGLYA23747.2821.38128.1971.0029.58A
原子175NLEUA23846.394-0.62728.6681.0030.12A
原子176CALEUA23846.871-1.29127.4551.0031.43A
原子177CBLEUA23846.437-2.75427.4871.0029.88A
原子178CGLEUA23846.921-3.66626.3651.0030.70A
原子179CD1LEUA23848.460-3.61026.2281.0029.66A
原子180CD2LEUA23846.453-5.06826.6741.0027.69A
原子181CLEUA23846.458-0.66626.1161.0032.73A
原子182OLEUA23847.312-0.29725.3081.0032.95A
原子183NLYSA23945.152-0.56525.8821.0031.90A
原子184CALYSA23944.6230.00924.6491.0033.25A
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