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PeptideFoldEvaluation

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  1. evaluation.py +316 -0
  2. wetlab_pdb/1BHP.pdb +857 -0
  3. wetlab_pdb/1BK8.pdb +0 -0
  4. wetlab_pdb/1CIX.pdb +0 -0
  5. wetlab_pdb/1DKC.pdb +0 -0
  6. wetlab_pdb/1EWS.pdb +0 -0
  7. wetlab_pdb/1FD3.pdb +0 -0
  8. wetlab_pdb/1GPT.pdb +0 -0
  9. wetlab_pdb/1HEV.pdb +0 -0
  10. wetlab_pdb/1I2U.pdb +0 -0
  11. wetlab_pdb/1JKZ.pdb +0 -0
  12. wetlab_pdb/1L4V.pdb +0 -0
  13. wetlab_pdb/1MM0.pdb +0 -0
  14. wetlab_pdb/1MMC.pdb +0 -0
  15. wetlab_pdb/1MR4.pdb +0 -0
  16. wetlab_pdb/1MYN.pdb +0 -0
  17. wetlab_pdb/1N4N.pdb +0 -0
  18. wetlab_pdb/1OZZ.pdb +0 -0
  19. wetlab_pdb/1P00.pdb +0 -0
  20. wetlab_pdb/1Q3J.pdb +0 -0
  21. wetlab_pdb/1TI5.pdb +0 -0
  22. wetlab_pdb/1TV0.pdb +0 -0
  23. wetlab_pdb/1UT3.pdb +0 -0
  24. wetlab_pdb/1ZFU.pdb +0 -0
  25. wetlab_pdb/1ZMP.pdb +0 -0
  26. wetlab_pdb/1ZMQ.pdb +0 -0
  27. wetlab_pdb/2B68.pdb +0 -0
  28. wetlab_pdb/2DCV.pdb +0 -0
  29. wetlab_pdb/2DCW.pdb +0 -0
  30. wetlab_pdb/2E2F.pdb +765 -0
  31. wetlab_pdb/2EEM.pdb +0 -0
  32. wetlab_pdb/2G9P.pdb +0 -0
  33. wetlab_pdb/2GJ0.pdb +0 -0
  34. wetlab_pdb/2GL1.pdb +0 -0
  35. wetlab_pdb/2JMY.pdb +0 -0
  36. wetlab_pdb/2JNI.pdb +0 -0
  37. wetlab_pdb/2K1I.pdb +0 -0
  38. wetlab_pdb/2K7G.pdb +0 -0
  39. wetlab_pdb/2KCG.pdb +0 -0
  40. wetlab_pdb/2KHB.pdb +0 -0
  41. wetlab_pdb/2KUS.pdb +0 -0
  42. wetlab_pdb/2KUX.pdb +0 -0
  43. wetlab_pdb/2LAM.pdb +0 -0
  44. wetlab_pdb/2LB7.pdb +0 -0
  45. wetlab_pdb/2LG4.pdb +0 -0
  46. wetlab_pdb/2LG5.pdb +0 -0
  47. wetlab_pdb/2LG6.pdb +0 -0
  48. wetlab_pdb/2LJ7.pdb +0 -0
  49. wetlab_pdb/2LLD.pdb +0 -0
  50. wetlab_pdb/2LR3.pdb +0 -0
evaluation.py ADDED
@@ -0,0 +1,316 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ import os
2
+ import sys
3
+ import numpy as np
4
+ import pandas as pd
5
+ from Bio.PDB import PDBParser, PPBuilder, Superimposer
6
+ from Bio.PDB.Polypeptide import is_aa
7
+ from Bio import BiopythonWarning
8
+ import warnings
9
+ from tmtools import tm_align # 导入tm_align函数
10
+
11
+ # 忽略 Biopython 的警告
12
+ warnings.simplefilter('ignore', BiopythonWarning)
13
+
14
+
15
+ def extract_sequence(pdb_path):
16
+ """
17
+ 从 PDB 文件中提取第一个链的氨基酸序列。
18
+
19
+ 参数:
20
+ pdb_path (str): PDB 文件的路径。
21
+
22
+ 返回:
23
+ str: 氨基酸序列（单字母代码），如果无法提取则返回 None。
24
+ """
25
+ parser = PDBParser(QUIET=True)
26
+ try:
27
+ structure = parser.get_structure('structure', pdb_path)
28
+ except Exception as e:
29
+ print(f"无法解析 PDB 文件 {pdb_path}: {e}")
30
+ return None
31
+
32
+ ppb = PPBuilder()
33
+ seq = ""
34
+ for pp in ppb.build_peptides(structure):
35
+ seq += str(pp.get_sequence())
36
+ # 只取第一个多肽链
37
+ break
38
+
39
+ return seq if seq else None
40
+
41
+
42
+ def get_sequences(directory):
43
+ """
44
+ 获取指定目录下所有 PDB 文件的序列。
45
+
46
+ 参数:
47
+ directory (str): PDB 文件夹路径。
48
+
49
+ 返回:
50
+ dict: 键为 PDB 文件名，值为其氨基酸序列。
51
+ """
52
+ seq_dict = {}
53
+ for filename in os.listdir(directory):
54
+ if filename.endswith('.pdb'):
55
+ filepath = os.path.join(directory, filename)
56
+ seq = extract_sequence(filepath)
57
+ if seq:
58
+ seq_dict[filename] = seq
59
+ else:
60
+ print(f"警告: 无法提取序列 {filename}")
61
+ return seq_dict
62
+
63
+
64
+ def match_pdbs(wetlab_seqs, pdb_files_seqs):
65
+ """
66
+ 根据序列内容匹配 PDB 文件。
67
+
68
+ 参数:
69
+ wetlab_seqs (dict): wetlab_pdb 文件夹中的 PDB 文件及其序列。
70
+ pdb_files_seqs (dict): pdb_files 文件夹中的 PDB 文件及其序列。
71
+
72
+ 返回:
73
+ list of tuples: 每个元组包含 (wetlab_pdb, pdb_files_pdb)。
74
+ """
75
+ matches = []
76
+ pdb_files_seqs_reverse = {}
77
+ for pdb, seq in pdb_files_seqs.items():
78
+ pdb_files_seqs_reverse.setdefault(seq, []).append(pdb)
79
+
80
+ for wetlab_pdb, wetlab_seq in wetlab_seqs.items():
81
+ matched_pdbs = pdb_files_seqs_reverse.get(wetlab_seq, [])
82
+ if matched_pdbs:
83
+ for matched_pdb in matched_pdbs:
84
+ matches.append((wetlab_pdb, matched_pdb))
85
+ else:
86
+ print(f"警告: 在 pdb_files 中未找到匹配的序列 for {wetlab_pdb} {wetlab_seq}")
87
+ return matches
88
+
89
+
90
+ def get_ca_atoms(pdb_path):
91
+ """
92
+ 提取 PDB 文件中第一个链的所有 C-alpha 原子。
93
+
94
+ 参数:
95
+ pdb_path (str): PDB 文件的路径。
96
+
97
+ 返回:
98
+ list of Bio.PDB.Atom.Atom: C-alpha 原子列表，如果失败则返回 None。
99
+ """
100
+ parser = PDBParser(QUIET=True)
101
+ try:
102
+ structure = parser.get_structure('structure', pdb_path)
103
+ except Exception as e:
104
+ print(f"无法解析 PDB 文件 {pdb_path}: {e}")
105
+ return None
106
+
107
+ ca_atoms = []
108
+ models = list(structure.get_models())
109
+ if not models:
110
+ print(f"警告: PDB 文件 {pdb_path} 没有模型。")
111
+ return None
112
+ first_model = models[0]
113
+
114
+ chains = list(first_model.get_chains())
115
+ if not chains:
116
+ print(f"警告: PDB 文件 {pdb_path} 没有链。")
117
+ return None
118
+ first_chain = chains[0]
119
+
120
+ for residue in first_chain:
121
+ if is_aa(residue, standard=True):
122
+ if 'CA' in residue:
123
+ ca = residue['CA']
124
+ ca_atoms.append(ca)
125
+
126
+ return ca_atoms if ca_atoms else None
127
+
128
+
129
+ def calculate_rmsd(pdb_path1, pdb_path2):
130
+ """
131
+ 计算两个 PDB 文件之间的 RMSD。
132
+
133
+ 参数:
134
+ pdb_path1 (str): 第一个 PDB 文件路径。
135
+ pdb_path2 (str): 第二个 PDB 文件路径。
136
+
137
+ 返回:
138
+ float: RMSD 值，如果计算失败则返回 None。
139
+ """
140
+ atoms1 = get_ca_atoms(pdb_path1)
141
+ atoms2 = get_ca_atoms(pdb_path2)
142
+
143
+ if atoms1 is None or atoms2 is None:
144
+ print(f"警告: 无法获取 C-alpha 原子 for {pdb_path1} and/or {pdb_path2}")
145
+ return None
146
+
147
+ if len(atoms1) != len(atoms2):
148
+ print(f"警告: {os.path.basename(pdb_path1)} 和 {os.path.basename(pdb_path2)} 的 C-alpha 原子数量不同 ({len(atoms1)} vs {len(atoms2)}).")
149
+ return None
150
+
151
+ # 创建 Superimposer 对象
152
+ sup = Superimposer()
153
+ sup.set_atoms(atoms1, atoms2)
154
+ sup.apply(atoms2) # 应用旋转和平移到 atoms2，如果需要
155
+ rmsd = sup.rms
156
+
157
+ return rmsd
158
+
159
+
160
+ def calculate_tm_score_tmtools(coords1, coords2, seq1, seq2):
161
+ """
162
+ 使用 tmtools 计算两个坐标阵列之间的 TM-score。
163
+
164
+ 参数:
165
+ coords1 (np.ndarray): 第一个坐标数组，形状为 N1 x 3。
166
+ coords2 (np.ndarray): 第二个坐标数组，形状为 N2 x 3。
167
+ seq1 (str): 第一个序列。
168
+ seq2 (str): 第二个序列。
169
+
170
+ 返回:
171
+ float: TM-score 值，如果计算失败则返回 None。
172
+ """
173
+ try:
174
+ res = tm_align(coords1, coords2, seq1, seq2)
175
+ tm_score = res.tm_norm_chain2 # 使用 tm_norm_chain2 作为 TM-score
176
+ return tm_score
177
+ except Exception as e:
178
+ print(f"Error calculating TM-score with tmtools: {e}")
179
+ return None
180
+
181
+
182
+ def process_pair_rmsd_tm(pdb1_path, pdb2_path, seq1, seq2):
183
+ """
184
+ 处理一对 PDB 文件，计算 TM-score 和 RMSD。
185
+
186
+ 参数:
187
+ pdb1_path (str): 第一个 PDB 文件路径。
188
+ pdb2_path (str): 第二个 PDB 文件路径。
189
+ seq1 (str): 第一个序列。
190
+ seq2 (str): 第二个序列。
191
+
192
+ 返回:
193
+ tuple: (PDB_ID, TM_score, RMSD)
194
+ """
195
+ pdb1 = os.path.basename(pdb1_path)
196
+ pdb2 = os.path.basename(pdb2_path)
197
+
198
+ # 获取 C-alpha 坐标
199
+ atoms1 = get_ca_atoms(pdb1_path)
200
+ atoms2 = get_ca_atoms(pdb2_path)
201
+
202
+ if atoms1 is None or atoms2 is None:
203
+ print(f"警告: 无法获取 C-alpha 原子 for {pdb1} and/or {pdb2}")
204
+ return (f"{pdb1} vs {pdb2}", None, None)
205
+
206
+ if len(atoms1) != len(atoms2):
207
+ print(f"警告: {pdb1} 和 {pdb2} 的 C-alpha 原子数量不同 ({len(atoms1)} vs {len(atoms2)}).")
208
+ return (f"{pdb1} vs {pdb2}", None, None)
209
+
210
+ # 提取坐标为 NumPy 数组
211
+ coords1 = np.array([atom.get_coord() for atom in atoms1])
212
+ coords2 = np.array([atom.get_coord() for atom in atoms2])
213
+
214
+ # 计算 RMSD
215
+ rmsd = calculate_rmsd(pdb1_path, pdb2_path)
216
+
217
+ # 计算 TM-score
218
+ tm_score = calculate_tm_score_tmtools(coords1, coords2, seq1, seq2)
219
+
220
+ return (f"{pdb1} vs {pdb2}", tm_score, rmsd)
221
+
222
+
223
+ def main():
224
+ # 配置文件夹路径
225
+ wetlab_dir = "./wetlab_pdb" # 替换为您的 wetlab_pdb 文件夹路径
226
+ pdb_files_dir = "/home/ubuntu/alphafold3/output_pdb/" # 替换为您的 pdb_files 文件夹路径
227
+ output_csv = "alphafold3_tm_rmsd_results.csv" # 输出的 CSV 文件名
228
+
229
+ # 检查文件夹是否存在
230
+ if not os.path.isdir(wetlab_dir):
231
+ print(f"错误: 文件夹 '{wetlab_dir}' 不存在。")
232
+ sys.exit(1)
233
+ if not os.path.isdir(pdb_files_dir):
234
+ print(f"错误: 文件夹 '{pdb_files_dir}' 不存在。")
235
+ sys.exit(1)
236
+
237
+ print("提取 wetlab_pdb 文件夹中的序列...")
238
+ wetlab_seqs = get_sequences(wetlab_dir)
239
+ print(f"提取到 {len(wetlab_seqs)} 个序列。\n")
240
+
241
+ print("提取 pdb_files 文件夹中的序列...")
242
+ pdb_files_seqs = get_sequences(pdb_files_dir)
243
+ print(f"提取到 {len(pdb_files_seqs)} 个序列。\n")
244
+
245
+ print("匹配 PDB 文件 based on sequences...")
246
+ matches = match_pdbs(wetlab_seqs, pdb_files_seqs)
247
+ print(f"找到 {len(matches)} 对匹配的 PDB 文件。\n")
248
+
249
+ if not matches:
250
+ print("没有找到任何匹配的 PDB 文件。")
251
+ sys.exit(0)
252
+
253
+ results = []
254
+
255
+ print("开始计算 TM-score 和 RMSD...\n")
256
+ for wetlab_pdb, ref_pdb in matches:
257
+ print(f"处理: {wetlab_pdb} vs {ref_pdb}")
258
+ wetlab_path = os.path.join(wetlab_dir, wetlab_pdb)
259
+ ref_path = os.path.join(pdb_files_dir, ref_pdb)
260
+ try:
261
+ # 获取序列
262
+ seq1 = wetlab_seqs[wetlab_pdb]
263
+ seq2 = pdb_files_seqs[ref_pdb]
264
+
265
+ pdb_id, tm_score, rmsd = process_pair_rmsd_tm(wetlab_path, ref_path, seq1, seq2)
266
+ if tm_score is not None and rmsd is not None:
267
+ print(f"TM-score: {tm_score:.4f}, RMSD: {rmsd:.4f} Å\n")
268
+ else:
269
+ print("计算失败。\n")
270
+ except Exception as e:
271
+ print(f"错误: 处理 {wetlab_pdb} vs {ref_pdb} 时出错: {e}\n")
272
+ pdb_id, tm_score, rmsd = (f"{wetlab_pdb} vs {ref_pdb}", None, None)
273
+ results.append((pdb_id, tm_score, rmsd))
274
+
275
+ # 创建 DataFrame
276
+ df = pd.DataFrame(results, columns=['PDB_ID', 'TM_score', 'RMSD'])
277
+
278
+ # 过滤掉无法计算的结果
279
+ valid_df = df.dropna(subset=['TM_score', 'RMSD'])
280
+
281
+ if not valid_df.empty:
282
+ # 计算平均值和标准差
283
+ avg_tm = valid_df['TM_score'].mean()
284
+ std_tm = valid_df['TM_score'].std()
285
+ avg_rmsd = valid_df['RMSD'].mean()
286
+ std_rmsd = valid_df['RMSD'].std()
287
+
288
+ # 创建摘要 DataFrame
289
+ summary = pd.DataFrame({
290
+ 'PDB_ID': ['Average', 'Std Dev'],
291
+ 'TM_score': [avg_tm, std_tm],
292
+ 'RMSD': [avg_rmsd, std_rmsd]
293
+ })
294
+
295
+ # 合并摘要和详细结果
296
+ final_df = pd.concat([summary, df], ignore_index=True)
297
+ else:
298
+ final_df = df.copy()
299
+
300
+ # 保存到 CSV
301
+ final_df.to_csv(output_csv, index=False)
302
+ print(f"结果已保存到 '{output_csv}'。")
303
+
304
+ # 打印摘��
305
+ if not valid_df.empty:
306
+ print("\n### 计算摘要 ###")
307
+ print(f"平均 TM-score: {avg_tm:.4f}")
308
+ print(f"TM-score 标准差: {std_tm:.4f}")
309
+ print(f"平均 RMSD: {avg_rmsd:.4f} Å")
310
+ print(f"RMSD 标准差: {std_rmsd:.4f} Å")
311
+ else:
312
+ print("没有成功计算任何 PDB 对的 TM-score 和 RMSD。")
313
+
314
+
315
+ if __name__ == "__main__":
316
+ main()
wetlab_pdb/1BHP.pdb ADDED
@@ -0,0 +1,857 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ HEADER PLANT TOXIN 15-MAR-95 1BHP
2
+ TITLE STRUCTURE OF BETA-PUROTHIONIN AT ROOM TEMPERATURE AND 1.7 ANGSTROMS
3
+ TITLE 2 RESOLUTION
4
+ COMPND MOL_ID: 1;
5
+ COMPND 2 MOLECULE: BETA-PUROTHIONIN;
6
+ COMPND 3 CHAIN: A
7
+ SOURCE MOL_ID: 1;
8
+ SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM;
9
+ SOURCE 3 ORGANISM_COMMON: BREAD WHEAT;
10
+ SOURCE 4 ORGANISM_TAXID: 4565;
11
+ SOURCE 5 TISSUE: GRAIN
12
+ KEYWDS PLANT TOXIN, THIONINS
13
+ EXPDTA X-RAY DIFFRACTION
14
+ AUTHOR M.M.TEETER,B.STEC,U.RAO
15
+ REVDAT 5 20-NOV-24 1BHP 1 REMARK
16
+ REVDAT 4 05-JUN-24 1BHP 1 REMARK
17
+ REVDAT 3 13-JUL-11 1BHP 1 VERSN
18
+ REVDAT 2 24-FEB-09 1BHP 1 VERSN
19
+ REVDAT 1 15-MAR-96 1BHP 0
20
+ JRNL AUTH B.STEC,U.RAO,M.M.TEETER
21
+ JRNL TITL REFINEMENT OF PUROTHIONINS REVEALS SOLUTE PARTICLES
22
+ JRNL TITL 2 IMPORTANT FOR LATTICE FORMATION AND TOXICITY. PART 2:
23
+ JRNL TITL 3 STRUCTURE OF BETA-PUROTHIONIN AT 1.7 A RESOLUTION.
24
+ JRNL REF ACTA CRYSTALLOGR.,SECT.D V. 51 914 1995
25
+ JRNL REFN ISSN 0907-4449
26
+ JRNL PMID 15299761
27
+ JRNL DOI 10.1107/S0907444995002976
28
+ REMARK 2
29
+ REMARK 2 RESOLUTION. 1.70 ANGSTROMS.
30
+ REMARK 3
31
+ REMARK 3 REFINEMENT.
32
+ REMARK 3 PROGRAM : PROLSQ
33
+ REMARK 3 AUTHORS : KONNERT,HENDRICKSON
34
+ REMARK 3
35
+ REMARK 3 DATA USED IN REFINEMENT.
36
+ REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70
37
+ REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.00
38
+ REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.500
39
+ REMARK 3 COMPLETENESS FOR RANGE (%) : 73.2
40
+ REMARK 3 NUMBER OF REFLECTIONS : 4966
41
+ REMARK 3
42
+ REMARK 3 FIT TO DATA USED IN REFINEMENT.
43
+ REMARK 3 CROSS-VALIDATION METHOD : NULL
44
+ REMARK 3 FREE R VALUE TEST SET SELECTION : NULL
45
+ REMARK 3 R VALUE (WORKING + TEST SET) : 0.198
46
+ REMARK 3 R VALUE (WORKING SET) : NULL
47
+ REMARK 3 FREE R VALUE : 0.281
48
+ REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL
49
+ REMARK 3 FREE R VALUE TEST SET COUNT : NULL
50
+ REMARK 3
51
+ REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA.
52
+ REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
53
+ REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL
54
+ REMARK 3 FREE R VALUE (NO CUTOFF) : NULL
55
+ REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
56
+ REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL
57
+ REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL
58
+ REMARK 3
59
+ REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
60
+ REMARK 3 PROTEIN ATOMS : 337
61
+ REMARK 3 NUCLEIC ACID ATOMS : 0
62
+ REMARK 3 HETEROGEN ATOMS : 25
63
+ REMARK 3 SOLVENT ATOMS : 77
64
+ REMARK 3
65
+ REMARK 3 B VALUES.
66
+ REMARK 3 FROM WILSON PLOT (A**2) : NULL
67
+ REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
68
+ REMARK 3 OVERALL ANISOTROPIC B VALUE.
69
+ REMARK 3 B11 (A**2) : NULL
70
+ REMARK 3 B22 (A**2) : NULL
71
+ REMARK 3 B33 (A**2) : NULL
72
+ REMARK 3 B12 (A**2) : NULL
73
+ REMARK 3 B13 (A**2) : NULL
74
+ REMARK 3 B23 (A**2) : NULL
75
+ REMARK 3
76
+ REMARK 3 ESTIMATED COORDINATE ERROR.
77
+ REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL
78
+ REMARK 3 ESD FROM SIGMAA (A) : NULL
79
+ REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL
80
+ REMARK 3
81
+ REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
82
+ REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA
83
+ REMARK 3 BOND LENGTH (A) : 0.017 ; 0.020
84
+ REMARK 3 ANGLE DISTANCE (A) : 0.031 ; 0.030
85
+ REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : 0.040 ; 0.040
86
+ REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL
87
+ REMARK 3
88
+ REMARK 3 PLANE RESTRAINT (A) : 0.008 ; 0.015
89
+ REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : 0.174 ; 0.150
90
+ REMARK 3
91
+ REMARK 3 NON-BONDED CONTACT RESTRAINTS.
92
+ REMARK 3 SINGLE TORSION (A) : 0.170 ; 0.500
93
+ REMARK 3 MULTIPLE TORSION (A) : 0.190 ; 0.500
94
+ REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL
95
+ REMARK 3 H-BOND (X-H...Y) (A) : 0.210 ; 0.500
96
+ REMARK 3
97
+ REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS.
98
+ REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL
99
+ REMARK 3 PLANAR (DEGREES) : 2.000 ; 5.000
100
+ REMARK 3 STAGGERED (DEGREES) : 19.600; 18.000
101
+ REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL
102
+ REMARK 3
103
+ REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
104
+ REMARK 3 MAIN-CHAIN BOND (A**2) : 1.450 ; 2.000
105
+ REMARK 3 MAIN-CHAIN ANGLE (A**2) : 1.770 ; 2.500
106
+ REMARK 3 SIDE-CHAIN BOND (A**2) : 1.560 ; 3.000
107
+ REMARK 3 SIDE-CHAIN ANGLE (A**2) : 2.040 ; 3.000
108
+ REMARK 3
109
+ REMARK 3 OTHER REFINEMENT REMARKS: NULL
110
+ REMARK 4
111
+ REMARK 4 1BHP COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
112
+ REMARK 100
113
+ REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
114
+ REMARK 100 THE DEPOSITION ID IS D_1000171770.
115
+ REMARK 200
116
+ REMARK 200 EXPERIMENTAL DETAILS
117
+ REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
118
+ REMARK 200 DATE OF DATA COLLECTION : 1992
119
+ REMARK 200 TEMPERATURE (KELVIN) : NULL
120
+ REMARK 200 PH : NULL
121
+ REMARK 200 NUMBER OF CRYSTALS USED : NULL
122
+ REMARK 200
123
+ REMARK 200 SYNCHROTRON (Y/N) : N
124
+ REMARK 200 RADIATION SOURCE : NULL
125
+ REMARK 200 BEAMLINE : NULL
126
+ REMARK 200 X-RAY GENERATOR MODEL : NULL
127
+ REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
128
+ REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
129
+ REMARK 200 MONOCHROMATOR : NULL
130
+ REMARK 200 OPTICS : NULL
131
+ REMARK 200
132
+ REMARK 200 DETECTOR TYPE : AREA DETECTOR
133
+ REMARK 200 DETECTOR MANUFACTURER : XUONG-HAMLIN MULTIWIRE
134
+ REMARK 200 INTENSITY-INTEGRATION SOFTWARE : SDMS
135
+ REMARK 200 DATA SCALING SOFTWARE : NULL
136
+ REMARK 200
137
+ REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5160
138
+ REMARK 200 RESOLUTION RANGE HIGH (A) : NULL
139
+ REMARK 200 RESOLUTION RANGE LOW (A) : NULL
140
+ REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000
141
+ REMARK 200
142
+ REMARK 200 OVERALL.
143
+ REMARK 200 COMPLETENESS FOR RANGE (%) : 87.1
144
+ REMARK 200 DATA REDUNDANCY : 3.000
145
+ REMARK 200 R MERGE (I) : 0.09600
146
+ REMARK 200 R SYM (I) : NULL
147
+ REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL
148
+ REMARK 200
149
+ REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
150
+ REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
151
+ REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
152
+ REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
153
+ REMARK 200 DATA REDUNDANCY IN SHELL : NULL
154
+ REMARK 200 R MERGE FOR SHELL (I) : NULL
155
+ REMARK 200 R SYM FOR SHELL (I) : NULL
156
+ REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
157
+ REMARK 200
158
+ REMARK 200 DIFFRACTION PROTOCOL: NULL
159
+ REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
160
+ REMARK 200 SOFTWARE USED: NULL
161
+ REMARK 200 STARTING MODEL: NULL
162
+ REMARK 200
163
+ REMARK 200 REMARK: NULL
164
+ REMARK 280
165
+ REMARK 280 CRYSTAL
166
+ REMARK 280 SOLVENT CONTENT, VS (%): 54.08
167
+ REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.68
168
+ REMARK 280
169
+ REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
170
+ REMARK 290
171
+ REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
172
+ REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 4 2 2
173
+ REMARK 290
174
+ REMARK 290 SYMOP SYMMETRY
175
+ REMARK 290 NNNMMM OPERATOR
176
+ REMARK 290 1555 X,Y,Z
177
+ REMARK 290 2555 -X,-Y,Z
178
+ REMARK 290 3555 -Y,X,Z
179
+ REMARK 290 4555 Y,-X,Z
180
+ REMARK 290 5555 -X,Y,-Z
181
+ REMARK 290 6555 X,-Y,-Z
182
+ REMARK 290 7555 Y,X,-Z
183
+ REMARK 290 8555 -Y,-X,-Z
184
+ REMARK 290 9555 X+1/2,Y+1/2,Z+1/2
185
+ REMARK 290 10555 -X+1/2,-Y+1/2,Z+1/2
186
+ REMARK 290 11555 -Y+1/2,X+1/2,Z+1/2
187
+ REMARK 290 12555 Y+1/2,-X+1/2,Z+1/2
188
+ REMARK 290 13555 -X+1/2,Y+1/2,-Z+1/2
189
+ REMARK 290 14555 X+1/2,-Y+1/2,-Z+1/2
190
+ REMARK 290 15555 Y+1/2,X+1/2,-Z+1/2
191
+ REMARK 290 16555 -Y+1/2,-X+1/2,-Z+1/2
192
+ REMARK 290
193
+ REMARK 290 WHERE NNN -> OPERATOR NUMBER
194
+ REMARK 290 MMM -> TRANSLATION VECTOR
195
+ REMARK 290
196
+ REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
197
+ REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
198
+ REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
199
+ REMARK 290 RELATED MOLECULES.
200
+ REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
201
+ REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
202
+ REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
203
+ REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
204
+ REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
205
+ REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000
206
+ REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 0.00000
207
+ REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 0.00000
208
+ REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
209
+ REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 0.00000
210
+ REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 0.00000
211
+ REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 0.00000
212
+ REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 0.00000
213
+ REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 0.00000
214
+ REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000
215
+ REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 0.00000
216
+ REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 0.00000
217
+ REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 0.00000
218
+ REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000
219
+ REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000
220
+ REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000
221
+ REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000
222
+ REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000
223
+ REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000
224
+ REMARK 290 SMTRY1 9 1.000000 0.000000 0.000000 26.97000
225
+ REMARK 290 SMTRY2 9 0.000000 1.000000 0.000000 26.97000
226
+ REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 36.37500
227
+ REMARK 290 SMTRY1 10 -1.000000 0.000000 0.000000 26.97000
228
+ REMARK 290 SMTRY2 10 0.000000 -1.000000 0.000000 26.97000
229
+ REMARK 290 SMTRY3 10 0.000000 0.000000 1.000000 36.37500
230
+ REMARK 290 SMTRY1 11 0.000000 -1.000000 0.000000 26.97000
231
+ REMARK 290 SMTRY2 11 1.000000 0.000000 0.000000 26.97000
232
+ REMARK 290 SMTRY3 11 0.000000 0.000000 1.000000 36.37500
233
+ REMARK 290 SMTRY1 12 0.000000 1.000000 0.000000 26.97000
234
+ REMARK 290 SMTRY2 12 -1.000000 0.000000 0.000000 26.97000
235
+ REMARK 290 SMTRY3 12 0.000000 0.000000 1.000000 36.37500
236
+ REMARK 290 SMTRY1 13 -1.000000 0.000000 0.000000 26.97000
237
+ REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 26.97000
238
+ REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 36.37500
239
+ REMARK 290 SMTRY1 14 1.000000 0.000000 0.000000 26.97000
240
+ REMARK 290 SMTRY2 14 0.000000 -1.000000 0.000000 26.97000
241
+ REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 36.37500
242
+ REMARK 290 SMTRY1 15 0.000000 1.000000 0.000000 26.97000
243
+ REMARK 290 SMTRY2 15 1.000000 0.000000 0.000000 26.97000
244
+ REMARK 290 SMTRY3 15 0.000000 0.000000 -1.000000 36.37500
245
+ REMARK 290 SMTRY1 16 0.000000 -1.000000 0.000000 26.97000
246
+ REMARK 290 SMTRY2 16 -1.000000 0.000000 0.000000 26.97000
247
+ REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 36.37500
248
+ REMARK 290
249
+ REMARK 290 REMARK: NULL
250
+ REMARK 300
251
+ REMARK 300 BIOMOLECULE: 1
252
+ REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
253
+ REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
254
+ REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
255
+ REMARK 300 BURIED SURFACE AREA.
256
+ REMARK 350
257
+ REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
258
+ REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
259
+ REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
260
+ REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
261
+ REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
262
+ REMARK 350
263
+ REMARK 350 BIOMOLECULE: 1
264
+ REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC
265
+ REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
266
+ REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
267
+ REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
268
+ REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
269
+ REMARK 350 BIOMT1 2 0.000000 1.000000 0.000000 0.00000
270
+ REMARK 350 BIOMT2 2 -1.000000 0.000000 0.000000 0.00000
271
+ REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000
272
+ REMARK 350 BIOMT1 3 0.000000 -1.000000 0.000000 0.00000
273
+ REMARK 350 BIOMT2 3 1.000000 0.000000 0.000000 0.00000
274
+ REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 0.00000
275
+ REMARK 350 BIOMT1 4 -1.000000 0.000000 0.000000 0.00000
276
+ REMARK 350 BIOMT2 4 0.000000 -1.000000 0.000000 0.00000
277
+ REMARK 350 BIOMT3 4 0.000000 0.000000 1.000000 0.00000
278
+ REMARK 375
279
+ REMARK 375 SPECIAL POSITION
280
+ REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS
281
+ REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL
282
+ REMARK 375 POSITIONS.
283
+ REMARK 375
284
+ REMARK 375 ATOM RES CSSEQI
285
+ REMARK 375 P PO4 A 50 LIES ON A SPECIAL POSITION.
286
+ REMARK 375 C ACT A 52 LIES ON A SPECIAL POSITION.
287
+ REMARK 375 CH3 ACT A 52 LIES ON A SPECIAL POSITION.
288
+ REMARK 375 HOH A 67 LIES ON A SPECIAL POSITION.
289
+ REMARK 375 HOH A 90 LIES ON A SPECIAL POSITION.
290
+ REMARK 500
291
+ REMARK 500 GEOMETRY AND STEREOCHEMISTRY
292
+ REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
293
+ REMARK 500
294
+ REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
295
+ REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
296
+ REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
297
+ REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
298
+ REMARK 500
299
+ REMARK 500 STANDARD TABLE:
300
+ REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
301
+ REMARK 500
302
+ REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
303
+ REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
304
+ REMARK 500
305
+ REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
306
+ REMARK 500 TYR A 13 CB - CG - CD2 ANGL. DEV. = -3.8 DEGREES
307
+ REMARK 500 ARG A 17 NE - CZ - NH2 ANGL. DEV. = -4.5 DEGREES
308
+ REMARK 500 ARG A 30 CD - NE - CZ ANGL. DEV. = 11.0 DEGREES
309
+ REMARK 500 ARG A 30 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES
310
+ REMARK 500 ASP A 42 CB - CG - OD1 ANGL. DEV. = 7.0 DEGREES
311
+ REMARK 500
312
+ REMARK 500 REMARK: NULL
313
+ REMARK 800
314
+ REMARK 800 SITE
315
+ REMARK 800 SITE_IDENTIFIER: PBS
316
+ REMARK 800 EVIDENCE_CODE: AUTHOR
317
+ REMARK 800 SITE_DESCRIPTION: PHOSPHATE BINDING SITE
318
+ REMARK 800
319
+ REMARK 800 SITE_IDENTIFIER: GBS
320
+ REMARK 800 EVIDENCE_CODE: AUTHOR
321
+ REMARK 800 SITE_DESCRIPTION: GLYCEROL BINDING SITE
322
+ REMARK 800
323
+ REMARK 800 SITE_IDENTIFIER: AC1
324
+ REMARK 800 EVIDENCE_CODE: SOFTWARE
325
+ REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 50
326
+ REMARK 800
327
+ REMARK 800 SITE_IDENTIFIER: AC2
328
+ REMARK 800 EVIDENCE_CODE: SOFTWARE
329
+ REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 52
330
+ REMARK 800
331
+ REMARK 800 SITE_IDENTIFIER: AC3
332
+ REMARK 800 EVIDENCE_CODE: SOFTWARE
333
+ REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 53
334
+ REMARK 800
335
+ REMARK 800 SITE_IDENTIFIER: AC4
336
+ REMARK 800 EVIDENCE_CODE: SOFTWARE
337
+ REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 54
338
+ REMARK 800
339
+ REMARK 800 SITE_IDENTIFIER: AC5
340
+ REMARK 800 EVIDENCE_CODE: SOFTWARE
341
+ REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 55
342
+ DBREF 1BHP A 1 45 UNP P01543 THNB_WHEAT 28 72
343
+ SEQRES 1 A 45 LYS SER CYS CYS LYS SER THR LEU GLY ARG ASN CYS TYR
344
+ SEQRES 2 A 45 ASN LEU CYS ARG ALA ARG GLY ALA GLN LYS LEU CYS ALA
345
+ SEQRES 3 A 45 ASN VAL CYS ARG CYS LYS LEU THR SER GLY LEU SER CYS
346
+ SEQRES 4 A 45 PRO LYS ASP PHE PRO LYS
347
+ HET PO4 A 50 5
348
+ HET ACT A 52 4
349
+ HET ACT A 53 4
350
+ HET GOL A 54 6
351
+ HET GOL A 55 6
352
+ HETNAM PO4 PHOSPHATE ION
353
+ HETNAM ACT ACETATE ION
354
+ HETNAM GOL GLYCEROL
355
+ HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL
356
+ FORMUL 2 PO4 O4 P 3-
357
+ FORMUL 3 ACT 2(C2 H3 O2 1-)
358
+ FORMUL 5 GOL 2(C3 H8 O3)
359
+ FORMUL 7 HOH *77(H2 O)
360
+ HELIX 1 1 THR A 7 ALA A 18 1 12
361
+ HELIX 2 2 GLN A 22 VAL A 28 1 7
362
+ SHEET 1 A 2 SER A 2 CYS A 4 0
363
+ SHEET 2 A 2 CYS A 31 LEU A 33 -1 N LYS A 32 O CYS A 3
364
+ SSBOND 1 CYS A 3 CYS A 39 1555 1555 1.94
365
+ SSBOND 2 CYS A 4 CYS A 31 1555 1555 2.00
366
+ SSBOND 3 CYS A 12 CYS A 29 1555 1555 2.01
367
+ SSBOND 4 CYS A 16 CYS A 25 1555 1555 2.02
368
+ SITE 1 PBS 3 LYS A 1 ARG A 10 LYS A 45
369
+ SITE 1 GBS 3 TYR A 13 ARG A 10 GLN A 22
370
+ SITE 1 AC1 1 HOH A 61
371
+ SITE 1 AC2 2 ASN A 11 LEU A 15
372
+ SITE 1 AC3 3 LYS A 5 ARG A 30 HOH A 82
373
+ SITE 1 AC4 8 SER A 2 TYR A 13 ARG A 17 GLN A 22
374
+ SITE 2 AC4 8 LYS A 45 HOH A 72 HOH A 89 HOH A 102
375
+ SITE 1 AC5 4 THR A 7 LEU A 8 ASN A 14 HOH A 97
376
+ CRYST1 53.940 53.940 72.750 90.00 90.00 90.00 I 4 2 2 16
377
+ ORIGX1 1.000000 0.000000 0.000000 0.00000
378
+ ORIGX2 0.000000 1.000000 0.000000 0.00000
379
+ ORIGX3 0.000000 0.000000 1.000000 0.00000
380
+ SCALE1 0.018539 0.000000 0.000000 0.00000
381
+ SCALE2 0.000000 0.018539 0.000000 0.00000
382
+ SCALE3 0.000000 0.000000 0.013746 0.00000
383
+ ATOM 1 N LYS A 1 9.416 8.337 25.658 1.00 19.83 N
384
+ ATOM 2 CA LYS A 1 10.495 8.638 24.703 1.00 19.46 C
385
+ ATOM 3 C LYS A 1 11.821 8.649 25.468 1.00 17.75 C
386
+ ATOM 4 O LYS A 1 11.850 9.097 26.620 1.00 17.46 O
387
+ ATOM 5 CB LYS A 1 10.354 10.011 24.071 1.00 20.50 C
388
+ ATOM 6 CG LYS A 1 10.918 10.108 22.652 1.00 22.95 C
389
+ ATOM 7 CD LYS A 1 10.793 11.510 22.110 1.00 23.79 C
390
+ ATOM 8 CE LYS A 1 11.514 11.729 20.812 1.00 25.44 C
391
+ ATOM 9 NZ LYS A 1 11.251 10.597 19.872 1.00 26.77 N
392
+ ATOM 10 N SER A 2 12.855 8.151 24.777 1.00 15.68 N
393
+ ATOM 11 CA SER A 2 14.170 8.193 25.465 1.00 15.30 C
394
+ ATOM 12 C SER A 2 14.884 9.379 24.775 1.00 13.38 C
395
+ ATOM 13 O SER A 2 14.715 9.543 23.570 1.00 11.97 O
396
+ ATOM 14 CB SER A 2 14.976 6.935 25.273 1.00 14.94 C
397
+ ATOM 15 OG SER A 2 14.929 6.564 23.895 1.00 16.33 O
398
+ ATOM 16 N CYS A 3 15.647 10.065 25.560 1.00 13.52 N
399
+ ATOM 17 CA CYS A 3 16.425 11.226 25.102 1.00 13.63 C
400
+ ATOM 18 C CYS A 3 17.822 11.135 25.685 1.00 13.07 C
401
+ ATOM 19 O CYS A 3 17.990 11.165 26.919 1.00 16.15 O
402
+ ATOM 20 CB CYS A 3 15.744 12.509 25.662 1.00 14.19 C
403
+ ATOM 21 SG CYS A 3 14.052 12.548 25.020 1.00 14.03 S
404
+ ATOM 22 N CYS A 4 18.792 11.034 24.811 1.00 14.58 N
405
+ ATOM 23 CA CYS A 4 20.187 10.906 25.228 1.00 15.73 C
406
+ ATOM 24 C CYS A 4 20.976 12.197 25.055 1.00 16.80 C
407
+ ATOM 25 O CYS A 4 20.658 13.061 24.225 1.00 17.76 O
408
+ ATOM 26 CB CYS A 4 20.787 9.721 24.457 1.00 15.50 C
409
+ ATOM 27 SG CYS A 4 19.929 8.119 24.815 1.00 14.58 S
410
+ ATOM 28 N LYS A 5 22.052 12.305 25.817 1.00 19.31 N
411
+ ATOM 29 CA LYS A 5 22.931 13.491 25.727 1.00 21.33 C
412
+ ATOM 30 C LYS A 5 23.906 13.414 24.554 1.00 21.02 C
413
+ ATOM 31 O LYS A 5 24.223 14.481 23.975 1.00 21.53 O
414
+ ATOM 32 CB LYS A 5 23.811 13.670 26.927 1.00 23.23 C
415
+ ATOM 33 CG LYS A 5 23.320 13.521 28.328 1.00 24.93 C
416
+ ATOM 34 CD LYS A 5 24.359 14.123 29.296 1.00 28.12 C
417
+ ATOM 35 CE LYS A 5 24.235 13.467 30.667 1.00 26.43 C
418
+ ATOM 36 NZ LYS A 5 24.883 14.417 31.666 1.00 31.44 N
419
+ ATOM 37 N SER A 6 24.408 12.234 24.229 1.00 19.51 N
420
+ ATOM 38 CA SER A 6 25.387 12.124 23.123 1.00 18.81 C
421
+ ATOM 39 C SER A 6 25.036 10.931 22.244 1.00 18.65 C
422
+ ATOM 40 O SER A 6 24.208 10.119 22.684 1.00 19.66 O
423
+ ATOM 41 CB SER A 6 26.798 11.917 23.693 1.00 18.61 C
424
+ ATOM 42 OG SER A 6 26.842 10.733 24.517 1.00 19.38 O
425
+ ATOM 43 N THR A 7 25.678 10.868 21.103 1.00 19.05 N
426
+ ATOM 44 CA THR A 7 25.498 9.764 20.142 1.00 20.07 C
427
+ ATOM 45 C THR A 7 25.955 8.448 20.759 1.00 20.51 C
428
+ ATOM 46 O THR A 7 25.420 7.378 20.462 1.00 19.08 O
429
+ ATOM 47 CB THR A 7 26.276 10.077 18.804 1.00 20.02 C
430
+ ATOM 48 OG1 THR A 7 27.674 10.044 19.170 1.00 22.33 O
431
+ ATOM 49 CG2 THR A 7 25.785 11.355 18.125 1.00 21.37 C
432
+ ATOM 50 N LEU A 8 26.955 8.575 21.630 1.00 19.71 N
433
+ ATOM 51 CA LEU A 8 27.556 7.456 22.371 1.00 20.10 C
434
+ ATOM 52 C LEU A 8 26.522 6.813 23.285 1.00 19.72 C
435
+ ATOM 53 O LEU A 8 26.412 5.584 23.351 1.00 19.95 O
436
+ ATOM 54 CB LEU A 8 28.762 8.010 23.170 1.00 20.75 C
437
+ ATOM 55 CG LEU A 8 29.903 7.014 23.367 1.00 22.71 C
438
+ ATOM 56 CD1 LEU A 8 30.295 6.456 22.003 1.00 21.55 C
439
+ ATOM 57 CD2 LEU A 8 31.131 7.742 23.937 1.00 21.64 C
440
+ ATOM 58 N GLY A 9 25.825 7.680 23.990 1.00 18.02 N
441
+ ATOM 59 CA GLY A 9 24.757 7.306 24.934 1.00 15.23 C
442
+ ATOM 60 C GLY A 9 23.595 6.734 24.097 1.00 12.82 C
443
+ ATOM 61 O GLY A 9 22.973 5.780 24.565 1.00 14.02 O
444
+ ATOM 62 N ARG A 10 23.352 7.269 22.926 1.00 12.74 N
445
+ ATOM 63 CA ARG A 10 22.265 6.722 22.077 1.00 11.48 C
446
+ ATOM 64 C ARG A 10 22.605 5.285 21.670 1.00 11.74 C
447
+ ATOM 65 O ARG A 10 21.777 4.351 21.838 1.00 7.99 O
448
+ ATOM 66 CB ARG A 10 21.950 7.610 20.855 1.00 13.73 C
449
+ ATOM 67 CG ARG A 10 20.998 6.885 19.857 1.00 13.50 C
450
+ ATOM 68 CD ARG A 10 19.667 6.581 20.480 1.00 12.94 C
451
+ ATOM 69 NE ARG A 10 18.932 7.696 21.015 1.00 13.29 N
452
+ ATOM 70 CZ ARG A 10 17.813 7.538 21.743 1.00 13.40 C
453
+ ATOM 71 NH1 ARG A 10 17.260 6.347 21.943 1.00 11.68 N
454
+ ATOM 72 NH2 ARG A 10 17.231 8.615 22.266 1.00 11.87 N
455
+ ATOM 73 N ASN A 11 23.823 5.055 21.171 1.00 8.71 N
456
+ ATOM 74 CA ASN A 11 24.206 3.651 20.765 1.00 10.91 C
457
+ ATOM 75 C ASN A 11 24.142 2.788 22.003 1.00 12.13 C
458
+ ATOM 76 O ASN A 11 23.719 1.601 21.969 1.00 15.44 O
459
+ ATOM 77 CB ASN A 11 25.568 3.723 20.069 1.00 8.87 C
460
+ ATOM 78 CG ASN A 11 25.455 4.082 18.626 1.00 8.27 C
461
+ ATOM 79 OD1 ASN A 11 24.697 5.002 18.185 1.00 9.42 O
462
+ ATOM 80 ND2 ASN A 11 26.150 3.384 17.755 1.00 8.05 N
463
+ ATOM 81 N CYS A 12 24.579 3.363 23.104 1.00 13.47 N
464
+ ATOM 82 CA CYS A 12 24.569 2.623 24.377 1.00 14.56 C
465
+ ATOM 83 C CYS A 12 23.132 2.166 24.697 1.00 14.23 C
466
+ ATOM 84 O CYS A 12 22.958 0.982 25.039 1.00 12.69 O
467
+ ATOM 85 CB CYS A 12 25.132 3.401 25.531 1.00 15.99 C
468
+ ATOM 86 SG CYS A 12 25.117 2.645 27.161 1.00 18.82 S
469
+ ATOM 87 N TYR A 13 22.204 3.102 24.651 1.00 12.25 N
470
+ ATOM 88 CA TYR A 13 20.807 2.761 25.008 1.00 10.90 C
471
+ ATOM 89 C TYR A 13 20.228 1.742 24.088 1.00 10.67 C
472
+ ATOM 90 O TYR A 13 19.633 0.726 24.533 1.00 12.87 O
473
+ ATOM 91 CB TYR A 13 19.982 4.079 25.026 1.00 12.40 C
474
+ ATOM 92 CG TYR A 13 18.540 3.871 25.362 1.00 12.55 C
475
+ ATOM 93 CD1 TYR A 13 17.573 3.632 24.408 1.00 13.41 C
476
+ ATOM 94 CD2 TYR A 13 18.183 3.934 26.716 1.00 13.40 C
477
+ ATOM 95 CE1 TYR A 13 16.210 3.435 24.746 1.00 11.87 C
478
+ ATOM 96 CE2 TYR A 13 16.829 3.763 27.078 1.00 12.67 C
479
+ ATOM 97 CZ TYR A 13 15.895 3.516 26.107 1.00 12.28 C
480
+ ATOM 98 OH TYR A 13 14.598 3.336 26.545 1.00 13.52 O
481
+ ATOM 99 N ASN A 14 20.361 1.939 22.776 1.00 10.78 N
482
+ ATOM 100 CA ASN A 14 19.787 1.012 21.809 1.00 10.78 C
483
+ ATOM 101 C ASN A 14 20.309 -0.411 21.988 1.00 11.78 C
484
+ ATOM 102 O ASN A 14 19.539 -1.365 21.800 1.00 13.36 O
485
+ ATOM 103 CB ASN A 14 19.955 1.501 20.372 1.00 10.80 C
486
+ ATOM 104 CG ASN A 14 19.184 2.695 19.997 1.00 9.01 C
487
+ ATOM 105 OD1 ASN A 14 18.413 3.192 20.855 1.00 11.63 O
488
+ ATOM 106 ND2 ASN A 14 19.350 3.221 18.770 1.00 9.33 N
489
+ ATOM 107 N LEU A 15 21.586 -0.548 22.284 1.00 11.13 N
490
+ ATOM 108 CA LEU A 15 22.193 -1.922 22.450 1.00 11.08 C
491
+ ATOM 109 C LEU A 15 21.701 -2.514 23.740 1.00 12.31 C
492
+ ATOM 110 O LEU A 15 21.346 -3.739 23.815 1.00 12.97 O
493
+ ATOM 111 CB LEU A 15 23.710 -1.682 22.495 1.00 12.22 C
494
+ ATOM 112 CG LEU A 15 24.584 -1.722 21.293 1.00 14.14 C
495
+ ATOM 113 CD1 LEU A 15 26.027 -2.060 21.514 1.00 11.37 C
496
+ ATOM 114 CD2 LEU A 15 24.048 -2.788 20.328 1.00 13.72 C
497
+ ATOM 115 N CYS A 16 21.669 -1.664 24.741 1.00 12.64 N
498
+ ATOM 116 CA CYS A 16 21.201 -2.094 26.089 1.00 13.57 C
499
+ ATOM 117 C CYS A 16 19.782 -2.631 26.031 1.00 14.23 C
500
+ ATOM 118 O CYS A 16 19.464 -3.602 26.727 1.00 13.19 O
501
+ ATOM 119 CB CYS A 16 21.388 -0.988 27.126 1.00 12.67 C
502
+ ATOM 120 SG CYS A 16 20.753 -1.338 28.787 1.00 15.16 S
503
+ ATOM 121 N ARG A 17 18.907 -2.028 25.243 1.00 14.24 N
504
+ ATOM 122 CA ARG A 17 17.515 -2.424 25.140 1.00 15.39 C
505
+ ATOM 123 C ARG A 17 17.332 -3.804 24.571 1.00 15.01 C
506
+ ATOM 124 O ARG A 17 16.204 -4.280 24.568 1.00 16.14 O
507
+ ATOM 125 CB ARG A 17 16.680 -1.404 24.371 1.00 14.58 C
508
+ ATOM 126 CG ARG A 17 16.484 -0.089 25.174 1.00 15.63 C
509
+ ATOM 127 CD ARG A 17 15.419 -0.307 26.244 1.00 14.53 C
510
+ ATOM 128 NE ARG A 17 14.152 -0.426 25.518 1.00 16.17 N
511
+ ATOM 129 CZ ARG A 17 13.298 -1.450 25.667 1.00 17.00 C
512
+ ATOM 130 NH1 ARG A 17 13.532 -2.473 26.466 1.00 16.35 N
513
+ ATOM 131 NH2 ARG A 17 12.193 -1.400 24.918 1.00 17.80 N
514
+ ATOM 132 N ALA A 18 18.424 -4.403 24.063 1.00 15.18 N
515
+ ATOM 133 CA ALA A 18 18.289 -5.774 23.515 1.00 15.40 C
516
+ ATOM 134 C ALA A 18 17.967 -6.694 24.675 1.00 15.37 C
517
+ ATOM 135 O ALA A 18 17.209 -7.686 24.505 1.00 17.06 O
518
+ ATOM 136 CB ALA A 18 19.599 -6.250 22.852 1.00 14.93 C
519
+ ATOM 137 N ARG A 19 18.460 -6.417 25.847 1.00 17.49 N
520
+ ATOM 138 CA ARG A 19 18.240 -7.237 27.025 1.00 18.10 C
521
+ ATOM 139 C ARG A 19 17.756 -6.558 28.263 1.00 18.34 C
522
+ ATOM 140 O ARG A 19 17.434 -7.246 29.227 1.00 18.67 O
523
+ ATOM 141 CB ARG A 19 19.594 -7.962 27.357 1.00 20.11 C
524
+ ATOM 142 CG ARG A 19 20.175 -8.703 26.147 1.00 22.39 C
525
+ ATOM 143 CD ARG A 19 19.741 -10.153 26.191 1.00 24.42 C
526
+ ATOM 144 NE ARG A 19 19.607 -10.724 24.870 1.00 27.09 N
527
+ ATOM 145 CZ ARG A 19 20.558 -11.137 24.055 1.00 27.30 C
528
+ ATOM 146 NH1 ARG A 19 21.854 -10.946 24.354 1.00 29.55 N
529
+ ATOM 147 NH2 ARG A 19 20.307 -11.797 22.923 1.00 28.35 N
530
+ ATOM 148 N GLY A 20 17.686 -5.231 28.299 1.00 17.53 N
531
+ ATOM 149 CA GLY A 20 17.277 -4.498 29.469 1.00 17.21 C
532
+ ATOM 150 C GLY A 20 16.041 -3.654 29.253 1.00 17.79 C
533
+ ATOM 151 O GLY A 20 15.587 -3.435 28.131 1.00 18.19 O
534
+ ATOM 152 N ALA A 21 15.494 -3.243 30.381 1.00 20.30 N
535
+ ATOM 153 CA ALA A 21 14.284 -2.392 30.389 1.00 22.01 C
536
+ ATOM 154 C ALA A 21 14.670 -0.949 30.050 1.00 23.31 C
537
+ ATOM 155 O ALA A 21 15.850 -0.585 30.231 1.00 24.32 O
538
+ ATOM 156 CB ALA A 21 13.690 -2.453 31.796 1.00 22.40 C
539
+ ATOM 157 N GLN A 22 13.688 -0.179 29.636 1.00 24.98 N
540
+ ATOM 158 CA GLN A 22 13.903 1.257 29.312 1.00 25.99 C
541
+ ATOM 159 C GLN A 22 14.611 1.975 30.461 1.00 25.33 C
542
+ ATOM 160 O GLN A 22 15.675 2.549 30.302 1.00 26.11 O
543
+ ATOM 161 CB GLN A 22 12.596 1.980 28.999 1.00 26.89 C
544
+ ATOM 162 CG GLN A 22 11.729 1.286 27.947 1.00 28.63 C
545
+ ATOM 163 CD GLN A 22 10.533 2.140 27.566 1.00 29.68 C
546
+ ATOM 164 OE1 GLN A 22 10.167 2.263 26.396 1.00 29.99 O
547
+ ATOM 165 NE2 GLN A 22 9.927 2.741 28.596 1.00 30.13 N
548
+ ATOM 166 N LYS A 23 14.033 1.959 31.622 1.00 26.01 N
549
+ ATOM 167 CA LYS A 23 14.465 2.587 32.861 1.00 26.20 C
550
+ ATOM 168 C LYS A 23 15.842 2.201 33.289 1.00 25.09 C
551
+ ATOM 169 O LYS A 23 16.570 3.114 33.741 1.00 23.88 O
552
+ ATOM 170 CB LYS A 23 13.473 2.492 34.009 1.00 27.12 C
553
+ ATOM 171 CG LYS A 23 12.293 3.463 33.975 1.00 29.21 C
554
+ ATOM 172 CD LYS A 23 11.787 3.746 35.383 1.00 31.04 C
555
+ ATOM 173 CE LYS A 23 10.331 4.138 35.495 1.00 31.82 C
556
+ ATOM 174 NZ LYS A 23 10.121 5.597 35.273 1.00 33.11 N
557
+ ATOM 175 N LEU A 24 16.243 0.938 33.170 1.00 24.23 N
558
+ ATOM 176 CA LEU A 24 17.623 0.571 33.569 1.00 22.47 C
559
+ ATOM 177 C LEU A 24 18.626 1.040 32.524 1.00 21.78 C
560
+ ATOM 178 O LEU A 24 19.740 1.475 32.833 1.00 22.81 O
561
+ ATOM 179 CB LEU A 24 17.631 -0.974 33.715 1.00 23.38 C
562
+ ATOM 180 CG LEU A 24 19.031 -1.552 33.747 1.00 22.21 C
563
+ ATOM 181 CD1 LEU A 24 19.609 -1.398 35.152 1.00 23.50 C
564
+ ATOM 182 CD2 LEU A 24 18.962 -3.029 33.332 1.00 23.96 C
565
+ ATOM 183 N CYS A 25 18.245 0.916 31.263 1.00 21.10 N
566
+ ATOM 184 CA CYS A 25 19.096 1.337 30.136 1.00 20.62 C
567
+ ATOM 185 C CYS A 25 19.317 2.842 30.122 1.00 21.66 C
568
+ ATOM 186 O CYS A 25 20.409 3.293 29.786 1.00 20.74 O
569
+ ATOM 187 CB CYS A 25 18.545 0.783 28.817 1.00 19.40 C
570
+ ATOM 188 SG CYS A 25 18.772 -0.991 28.658 1.00 16.60 S
571
+ ATOM 189 N ALA A 26 18.283 3.594 30.465 1.00 22.64 N
572
+ ATOM 190 CA ALA A 26 18.376 5.074 30.511 1.00 23.19 C
573
+ ATOM 191 C ALA A 26 19.456 5.443 31.521 1.00 23.47 C
574
+ ATOM 192 O ALA A 26 20.333 6.240 31.192 1.00 25.00 O
575
+ ATOM 193 CB ALA A 26 17.046 5.689 30.855 1.00 21.96 C
576
+ ATOM 194 N ASN A 27 19.404 4.849 32.695 1.00 25.17 N
577
+ ATOM 195 CA ASN A 27 20.350 5.067 33.773 1.00 25.76 C
578
+ ATOM 196 C ASN A 27 21.808 4.800 33.440 1.00 25.78 C
579
+ ATOM 197 O ASN A 27 22.674 5.670 33.699 1.00 25.90 O
580
+ ATOM 198 CB ASN A 27 19.980 4.232 35.039 0.80 27.97 C
581
+ ATOM 199 CG ASN A 27 18.867 4.905 35.812 0.80 27.97 C
582
+ ATOM 200 OD1 ASN A 27 17.728 4.426 35.835 0.80 30.26 O
583
+ ATOM 201 ND2 ASN A 27 19.179 6.028 36.457 0.80 29.59 N
584
+ ATOM 202 N VAL A 28 22.065 3.630 32.902 1.00 24.45 N
585
+ ATOM 203 CA VAL A 28 23.406 3.192 32.564 1.00 24.91 C
586
+ ATOM 204 C VAL A 28 23.974 3.933 31.362 1.00 24.12 C
587
+ ATOM 205 O VAL A 28 25.217 4.044 31.264 1.00 24.81 O
588
+ ATOM 206 CB VAL A 28 23.421 1.659 32.358 1.00 24.18 C
589
+ ATOM 207 CG1 VAL A 28 24.722 1.177 31.767 1.00 25.46 C
590
+ ATOM 208 CG2 VAL A 28 23.034 0.889 33.616 1.00 24.89 C
591
+ ATOM 209 N CYS A 29 23.106 4.371 30.455 1.00 22.90 N
592
+ ATOM 210 CA CYS A 29 23.618 5.077 29.250 1.00 22.15 C
593
+ ATOM 211 C CYS A 29 23.457 6.587 29.384 1.00 22.49 C
594
+ ATOM 212 O CYS A 29 23.666 7.327 28.398 1.00 22.08 O
595
+ ATOM 213 CB CYS A 29 22.939 4.504 28.017 1.00 20.69 C
596
+ ATOM 214 SG CYS A 29 23.200 2.713 27.764 1.00 19.73 S
597
+ ATOM 215 N ARG A 30 23.141 7.049 30.541 1.00 23.99 N
598
+ ATOM 216 CA ARG A 30 22.924 8.423 30.955 1.00 26.21 C
599
+ ATOM 217 C ARG A 30 21.919 9.169 30.093 1.00 25.76 C
600
+ ATOM 218 O ARG A 30 22.152 10.325 29.669 1.00 26.12 O
601
+ ATOM 219 CB ARG A 30 24.257 9.212 31.065 1.00 27.31 C
602
+ ATOM 220 CG ARG A 30 25.189 8.576 32.121 1.00 31.88 C
603
+ ATOM 221 CD ARG A 30 26.623 8.892 31.914 1.00 32.88 C
604
+ ATOM 222 NE ARG A 30 27.086 10.137 32.469 1.00 37.07 N
605
+ ATOM 223 CZ ARG A 30 27.749 10.476 33.560 1.00 36.64 C
606
+ ATOM 224 NH1 ARG A 30 28.231 9.597 34.439 1.00 38.56 N
607
+ ATOM 225 NH2 ARG A 30 27.943 11.789 33.830 1.00 38.47 N
608
+ ATOM 226 N CYS A 31 20.802 8.504 29.824 1.00 23.87 N
609
+ ATOM 227 CA CYS A 31 19.705 9.022 29.013 1.00 22.31 C
610
+ ATOM 228 C CYS A 31 18.564 9.327 29.966 1.00 22.99 C
611
+ ATOM 229 O CYS A 31 18.663 9.007 31.161 1.00 24.89 O
612
+ ATOM 230 CB CYS A 31 19.259 8.092 27.875 1.00 19.96 C
613
+ ATOM 231 SG CYS A 31 20.497 7.681 26.683 1.00 17.63 S
614
+ ATOM 232 N LYS A 32 17.544 9.950 29.430 1.00 23.94 N
615
+ ATOM 233 CA LYS A 32 16.362 10.324 30.259 1.00 24.08 C
616
+ ATOM 234 C LYS A 32 15.129 9.818 29.530 1.00 22.36 C
617
+ ATOM 235 O LYS A 32 15.170 9.865 28.296 1.00 22.08 O
618
+ ATOM 236 CB LYS A 32 16.197 11.842 30.367 1.00 25.04 C
619
+ ATOM 237 CG LYS A 32 16.751 12.484 31.619 1.00 27.62 C
620
+ ATOM 238 CD LYS A 32 16.287 13.925 31.819 1.00 29.51 C
621
+ ATOM 239 CE LYS A 32 16.500 14.312 33.309 1.00 30.62 C
622
+ ATOM 240 NZ LYS A 32 17.831 13.749 33.734 1.00 32.81 N
623
+ ATOM 241 N LEU A 33 14.159 9.380 30.293 1.00 21.47 N
624
+ ATOM 242 CA LEU A 33 12.885 8.924 29.635 1.00 20.68 C
625
+ ATOM 243 C LEU A 33 11.930 10.119 29.853 1.00 21.61 C
626
+ ATOM 244 O LEU A 33 11.951 10.679 30.970 1.00 21.27 O
627
+ ATOM 245 CB LEU A 33 12.477 7.641 30.326 1.00 20.42 C
628
+ ATOM 246 CG LEU A 33 13.334 6.399 30.066 1.00 19.99 C
629
+ ATOM 247 CD1 LEU A 33 12.776 5.222 30.859 1.00 20.09 C
630
+ ATOM 248 CD2 LEU A 33 13.310 6.110 28.588 1.00 20.04 C
631
+ ATOM 249 N THR A 34 11.185 10.490 28.845 1.00 21.30 N
632
+ ATOM 250 CA THR A 34 10.241 11.618 29.031 1.00 22.53 C
633
+ ATOM 251 C THR A 34 8.828 11.199 28.647 1.00 21.42 C
634
+ ATOM 252 O THR A 34 8.727 10.290 27.799 1.00 21.32 O
635
+ ATOM 253 CB THR A 34 10.626 12.843 28.090 1.00 22.38 C
636
+ ATOM 254 OG1 THR A 34 9.556 13.784 28.459 1.00 23.73 O
637
+ ATOM 255 CG2 THR A 34 10.558 12.529 26.599 1.00 22.47 C
638
+ ATOM 256 N SER A 35 7.816 11.833 29.215 1.00 22.53 N
639
+ ATOM 257 CA SER A 35 6.427 11.538 28.861 1.00 22.17 C
640
+ ATOM 258 C SER A 35 6.010 12.382 27.649 1.00 22.05 C
641
+ ATOM 259 O SER A 35 5.003 12.103 26.960 1.00 20.30 O
642
+ ATOM 260 CB SER A 35 5.453 11.817 30.007 1.00 24.27 C
643
+ ATOM 261 OG SER A 35 5.569 10.787 30.979 1.00 26.71 O
644
+ ATOM 262 N GLY A 36 6.793 13.407 27.397 1.00 20.61 N
645
+ ATOM 263 CA GLY A 36 6.550 14.328 26.264 1.00 19.71 C
646
+ ATOM 264 C GLY A 36 6.862 13.645 24.962 1.00 19.51 C
647
+ ATOM 265 O GLY A 36 7.579 12.644 24.918 1.00 18.85 O
648
+ ATOM 266 N LEU A 37 6.374 14.169 23.866 1.00 19.77 N
649
+ ATOM 267 CA LEU A 37 6.579 13.687 22.518 1.00 21.12 C
650
+ ATOM 268 C LEU A 37 7.875 14.212 21.884 1.00 22.00 C
651
+ ATOM 269 O LEU A 37 8.151 13.785 20.759 1.00 21.93 O
652
+ ATOM 270 CB LEU A 37 5.345 14.076 21.665 1.00 21.99 C
653
+ ATOM 271 CG LEU A 37 4.029 13.366 22.018 1.00 22.32 C
654
+ ATOM 272 CD1 LEU A 37 2.870 14.350 21.977 1.00 22.31 C
655
+ ATOM 273 CD2 LEU A 37 3.758 12.334 20.910 1.00 23.13 C
656
+ ATOM 274 N SER A 38 8.563 15.094 22.575 1.00 23.33 N
657
+ ATOM 275 CA SER A 38 9.850 15.654 22.078 1.00 23.41 C
658
+ ATOM 276 C SER A 38 10.872 15.645 23.207 1.00 22.77 C
659
+ ATOM 277 O SER A 38 10.529 15.547 24.383 1.00 23.45 O
660
+ ATOM 278 CB SER A 38 9.683 17.022 21.449 1.00 24.46 C
661
+ ATOM 279 OG SER A 38 9.243 16.844 20.111 1.00 26.24 O
662
+ ATOM 280 N CYS A 39 12.144 15.729 22.825 1.00 22.07 N
663
+ ATOM 281 CA CYS A 39 13.239 15.699 23.817 1.00 21.78 C
664
+ ATOM 282 C CYS A 39 13.651 17.136 24.138 1.00 22.50 C
665
+ ATOM 283 O CYS A 39 13.513 17.938 23.238 1.00 22.22 O
666
+ ATOM 284 CB CYS A 39 14.398 14.899 23.223 1.00 20.77 C
667
+ ATOM 285 SG CYS A 39 14.117 13.091 23.162 1.00 17.22 S
668
+ ATOM 286 N PRO A 40 14.080 17.325 25.362 1.00 24.41 N
669
+ ATOM 287 CA PRO A 40 14.553 18.652 25.818 1.00 25.08 C
670
+ ATOM 288 C PRO A 40 15.832 18.935 25.030 1.00 26.73 C
671
+ ATOM 289 O PRO A 40 16.425 18.016 24.455 1.00 26.98 O
672
+ ATOM 290 CB PRO A 40 14.761 18.502 27.295 1.00 25.00 C
673
+ ATOM 291 CG PRO A 40 14.439 17.102 27.684 1.00 24.21 C
674
+ ATOM 292 CD PRO A 40 14.223 16.310 26.411 1.00 24.11 C
675
+ ATOM 293 N LYS A 41 16.210 20.188 24.977 1.00 28.26 N
676
+ ATOM 294 CA LYS A 41 17.376 20.706 24.268 1.00 28.44 C
677
+ ATOM 295 C LYS A 41 18.670 20.070 24.719 1.00 28.61 C
678
+ ATOM 296 O LYS A 41 19.620 19.879 23.908 1.00 27.98 O
679
+ ATOM 297 CB LYS A 41 17.461 22.228 24.608 1.00 30.92 C
680
+ ATOM 298 CG LYS A 41 17.458 22.369 26.159 1.00 31.53 C
681
+ ATOM 299 CD LYS A 41 18.177 23.634 26.600 1.00 34.10 C
682
+ ATOM 300 CE LYS A 41 17.860 24.055 28.024 1.00 34.00 C
683
+ ATOM 301 NZ LYS A 41 18.578 23.197 29.016 1.00 36.69 N
684
+ ATOM 302 N ASP A 42 18.721 19.762 26.002 1.00 27.85 N
685
+ ATOM 303 CA ASP A 42 19.906 19.160 26.622 1.00 28.08 C
686
+ ATOM 304 C ASP A 42 20.035 17.648 26.512 1.00 27.46 C
687
+ ATOM 305 O ASP A 42 21.046 17.122 27.049 1.00 27.65 O
688
+ ATOM 306 CB ASP A 42 20.049 19.632 28.068 0.80 29.69 C
689
+ ATOM 307 CG ASP A 42 18.872 19.455 28.971 0.80 29.94 C
690
+ ATOM 308 OD1 ASP A 42 17.688 19.437 28.608 0.80 31.48 O
691
+ ATOM 309 OD2 ASP A 42 19.168 19.333 30.188 0.80 31.73 O
692
+ ATOM 310 N PHE A 43 19.108 16.984 25.891 1.00 26.09 N
693
+ ATOM 311 CA PHE A 43 19.118 15.505 25.709 1.00 24.83 C
694
+ ATOM 312 C PHE A 43 18.571 15.276 24.298 1.00 23.57 C
695
+ ATOM 313 O PHE A 43 17.513 14.663 24.173 1.00 22.49 O
696
+ ATOM 314 CB PHE A 43 18.228 14.816 26.728 1.00 25.80 C
697
+ ATOM 315 CG PHE A 43 18.845 14.664 28.081 1.00 25.67 C
698
+ ATOM 316 CD1 PHE A 43 18.726 15.682 29.027 1.00 26.62 C
699
+ ATOM 317 CD2 PHE A 43 19.571 13.512 28.399 1.00 26.13 C
700
+ ATOM 318 CE1 PHE A 43 19.315 15.560 30.269 1.00 25.92 C
701
+ ATOM 319 CE2 PHE A 43 20.164 13.358 29.641 1.00 25.48 C
702
+ ATOM 320 CZ PHE A 43 20.025 14.412 30.572 1.00 27.31 C
703
+ ATOM 321 N PRO A 44 19.290 15.783 23.322 1.00 22.52 N
704
+ ATOM 322 CA PRO A 44 18.865 15.718 21.938 1.00 22.31 C
705
+ ATOM 323 C PRO A 44 19.244 14.568 21.062 1.00 22.83 C
706
+ ATOM 324 O PRO A 44 18.917 14.626 19.849 1.00 21.39 O
707
+ ATOM 325 CB PRO A 44 19.602 16.954 21.314 1.00 23.17 C
708
+ ATOM 326 CG PRO A 44 20.895 16.988 22.096 1.00 22.82 C
709
+ ATOM 327 CD PRO A 44 20.536 16.560 23.506 1.00 23.09 C
710
+ ATOM 328 N LYS A 45 19.934 13.613 21.672 1.00 21.94 N
711
+ ATOM 329 CA LYS A 45 20.386 12.478 20.842 1.00 21.98 C
712
+ ATOM 330 C LYS A 45 19.625 11.189 21.114 1.00 21.67 C
713
+ ATOM 331 O LYS A 45 18.750 11.125 22.010 1.00 21.97 O
714
+ ATOM 332 CB LYS A 45 21.891 12.317 21.050 1.00 22.35 C
715
+ ATOM 333 CG LYS A 45 22.725 13.565 20.703 1.00 22.85 C
716
+ ATOM 334 CD LYS A 45 22.775 13.784 19.194 1.00 24.16 C
717
+ ATOM 335 CE LYS A 45 23.656 14.972 18.811 1.00 24.92 C
718
+ ATOM 336 NZ LYS A 45 23.711 15.080 17.307 1.00 26.27 N
719
+ ATOM 337 OXT LYS A 45 19.922 10.256 20.347 1.00 21.55 O
720
+ TER 338 LYS A 45
721
+ HETATM 339 P PO4 A 50 15.816 11.146 18.162 0.50 66.43 P
722
+ HETATM 340 O1 PO4 A 50 17.323 11.484 17.698 0.50 66.47 O
723
+ HETATM 341 O2 PO4 A 50 15.753 9.607 18.687 0.50 66.32 O
724
+ HETATM 342 O3 PO4 A 50 15.355 12.132 19.359 0.50 66.25 O
725
+ HETATM 343 O4 PO4 A 50 14.804 11.307 16.908 0.50 66.47 O
726
+ HETATM 344 C ACT A 52 26.955 -0.001 18.453 0.25 25.64 C
727
+ HETATM 345 O ACT A 52 26.842 -1.122 19.043 0.25 26.92 O
728
+ HETATM 346 OXT ACT A 52 27.057 1.132 19.023 0.25 26.93 O
729
+ HETATM 347 CH3 ACT A 52 26.964 -0.013 16.866 0.25 26.34 C
730
+ HETATM 348 C ACT A 53 23.963 13.330 35.729 1.00 76.62 C
731
+ HETATM 349 O ACT A 53 23.774 14.626 35.741 1.00 76.73 O
732
+ HETATM 350 OXT ACT A 53 24.421 12.627 36.875 1.00 76.81 O
733
+ HETATM 351 CH3 ACT A 53 23.788 12.556 34.403 1.00 76.58 C
734
+ HETATM 352 C1 GOL A 54 12.867 2.189 22.533 1.00 51.41 C
735
+ HETATM 353 O1 GOL A 54 12.877 2.468 23.934 1.00 50.73 O
736
+ HETATM 354 C2 GOL A 54 12.872 3.555 21.767 1.00 51.84 C
737
+ HETATM 355 O2 GOL A 54 14.083 3.650 20.989 1.00 52.51 O
738
+ HETATM 356 C3 GOL A 54 12.832 4.726 22.784 1.00 52.16 C
739
+ HETATM 357 O3 GOL A 54 12.341 5.944 22.213 1.00 52.14 O
740
+ HETATM 358 C1 GOL A 55 31.483 8.647 18.697 1.00 51.58 C
741
+ HETATM 359 O1 GOL A 55 32.484 8.944 17.727 1.00 51.32 O
742
+ HETATM 360 C2 GOL A 55 30.180 8.068 18.124 1.00 51.51 C
743
+ HETATM 361 O2 GOL A 55 30.284 7.587 16.778 1.00 51.62 O
744
+ HETATM 362 C3 GOL A 55 29.583 6.928 18.992 1.00 51.51 C
745
+ HETATM 363 O3 GOL A 55 28.687 6.122 18.216 1.00 51.30 O
746
+ HETATM 364 O HOH A 60 21.767 9.779 18.361 1.00 11.88 O
747
+ HETATM 365 O HOH A 61 13.470 9.326 20.987 1.00 35.42 O
748
+ HETATM 366 O HOH A 62 12.875 15.071 19.790 1.00 27.66 O
749
+ HETATM 367 O HOH A 63 30.536 13.014 23.791 1.00 54.19 O
750
+ HETATM 368 O HOH A 64 6.249 10.086 24.407 1.00 20.52 O
751
+ HETATM 369 O HOH A 65 23.741 10.105 26.675 1.00 15.13 O
752
+ HETATM 370 O HOH A 66 10.424 16.056 27.318 1.00 50.14 O
753
+ HETATM 371 O HOH A 67 26.958 0.025 33.042 0.50 37.94 O
754
+ HETATM 372 O HOH A 68 14.646 8.822 33.438 1.00 33.40 O
755
+ HETATM 373 O HOH A 69 17.109 -7.306 32.291 1.00 47.39 O
756
+ HETATM 374 O HOH A 70 15.727 17.499 20.236 1.00 42.76 O
757
+ HETATM 375 O HOH A 71 13.925 22.047 26.914 1.00 50.59 O
758
+ HETATM 376 O HOH A 72 15.229 0.909 21.314 1.00 38.64 O
759
+ HETATM 377 O HOH A 73 27.096 13.672 20.657 1.00 33.91 O
760
+ HETATM 378 O HOH A 74 4.879 13.661 17.450 1.00 50.40 O
761
+ HETATM 379 O HOH A 75 3.415 10.019 25.907 1.00 47.71 O
762
+ HETATM 380 O HOH A 76 10.445 5.482 27.109 1.00 70.03 O
763
+ HETATM 381 O HOH A 77 15.701 21.415 29.523 1.00 58.32 O
764
+ HETATM 382 O HOH A 78 10.301 14.201 32.599 1.00 46.79 O
765
+ HETATM 383 O HOH A 79 21.332 26.853 21.797 1.00 72.70 O
766
+ HETATM 384 O HOH A 80 18.553 24.142 22.332 1.00 54.42 O
767
+ HETATM 385 O HOH A 81 21.433 -5.276 29.596 1.00 56.80 O
768
+ HETATM 386 O HOH A 82 23.990 16.335 33.618 1.00 63.23 O
769
+ HETATM 387 O HOH A 83 34.298 20.934 18.441 1.00 57.22 O
770
+ HETATM 388 O HOH A 84 5.504 7.394 25.447 1.00 67.17 O
771
+ HETATM 389 O HOH A 85 7.041 2.613 24.151 1.00 63.46 O
772
+ HETATM 390 O HOH A 86 25.957 17.880 21.482 1.00 74.39 O
773
+ HETATM 391 O HOH A 87 8.989 7.174 29.018 1.00 63.53 O
774
+ HETATM 392 O HOH A 88 26.385 10.412 27.636 1.00 54.20 O
775
+ HETATM 393 O HOH A 89 10.071 6.850 20.321 1.00 61.82 O
776
+ HETATM 394 O HOH A 90 11.028 -0.034 36.402 0.50 42.48 O
777
+ HETATM 395 O HOH A 91 32.637 12.026 28.763 1.00 42.95 O
778
+ HETATM 396 O HOH A 92 21.537 23.391 28.412 1.00 46.13 O
779
+ HETATM 397 O HOH A 93 23.425 19.968 21.314 1.00 72.78 O
780
+ HETATM 398 O HOH A 94 21.901 8.682 35.309 1.00 59.31 O
781
+ HETATM 399 O HOH A 95 16.473 18.309 31.200 1.00 74.12 O
782
+ HETATM 400 O HOH A 96 1.266 9.164 27.738 1.00 75.95 O
783
+ HETATM 401 O HOH A 97 17.265 -1.798 20.179 1.00 55.01 O
784
+ HETATM 402 O HOH A 98 21.104 22.775 31.400 1.00 64.95 O
785
+ HETATM 403 O HOH A 99 11.858 7.881 35.518 1.00 67.69 O
786
+ HETATM 404 O HOH A 100 8.986 16.143 17.963 1.00 45.77 O
787
+ HETATM 405 O HOH A 101 30.343 13.776 29.371 1.00 57.75 O
788
+ HETATM 406 O HOH A 102 12.722 0.425 20.186 1.00 50.37 O
789
+ HETATM 407 O HOH A 103 28.436 14.974 23.492 1.00 52.89 O
790
+ HETATM 408 O HOH A 104 28.178 7.248 28.233 1.00 43.65 O
791
+ HETATM 409 O HOH A 105 25.086 27.568 17.205 1.00 65.61 O
792
+ HETATM 410 O HOH A 106 11.321 0.437 32.480 1.00 27.81 O
793
+ HETATM 411 O HOH A 107 27.810 14.045 27.907 1.00 45.17 O
794
+ HETATM 412 O HOH A 108 25.990 24.286 27.194 1.00 72.94 O
795
+ HETATM 413 O HOH A 109 7.327 10.526 19.680 1.00 56.01 O
796
+ HETATM 414 O HOH A 110 4.123 6.931 30.591 1.00 60.07 O
797
+ HETATM 415 O HOH A 111 6.822 9.068 22.029 1.00 40.91 O
798
+ HETATM 416 O HOH A 112 29.058 1.841 28.543 1.00 38.25 O
799
+ HETATM 417 O HOH A 113 14.478 6.861 19.673 1.00 38.84 O
800
+ HETATM 418 O HOH A 114 16.311 -4.741 33.005 1.00 37.69 O
801
+ HETATM 419 O HOH A 115 29.057 4.798 26.526 1.00 43.58 O
802
+ HETATM 420 O HOH A 116 26.379 23.295 29.881 1.00 58.46 O
803
+ HETATM 421 O HOH A 117 7.734 6.559 23.120 1.00 62.35 O
804
+ HETATM 422 O HOH A 118 18.824 22.848 15.581 1.00 45.35 O
805
+ HETATM 423 O HOH A 119 17.959 8.196 37.454 1.00 83.29 O
806
+ HETATM 424 O HOH A 120 28.623 2.787 36.112 1.00 49.22 O
807
+ HETATM 425 O HOH A 121 15.053 8.062 36.002 1.00 71.11 O
808
+ HETATM 426 O HOH A 122 11.775 9.195 33.203 1.00 79.44 O
809
+ HETATM 427 O HOH A 123 28.165 13.421 30.919 1.00 79.29 O
810
+ HETATM 428 O HOH A 124 12.753 -7.131 32.846 1.00 40.25 O
811
+ HETATM 429 O HOH A 125 26.496 6.406 34.955 1.00 66.25 O
812
+ HETATM 430 O HOH A 126 21.259 8.260 39.429 1.00 73.12 O
813
+ HETATM 431 O HOH A 127 24.731 18.410 27.092 1.00 68.28 O
814
+ HETATM 432 O HOH A 128 17.982 15.466 37.057 1.00 47.15 O
815
+ HETATM 433 O HOH A 129 21.716 24.252 25.153 1.00 79.67 O
816
+ HETATM 434 O HOH A 130 24.383 17.220 23.894 1.00 62.72 O
817
+ HETATM 435 O HOH A 131 30.067 11.696 20.684 1.00 71.99 O
818
+ HETATM 436 O HOH A 132 23.162 24.862 21.827 1.00 87.39 O
819
+ HETATM 437 O HOH A 133 19.736 22.082 18.004 1.00 58.63 O
820
+ HETATM 438 O HOH A 134 10.188 -0.409 21.235 1.00 72.51 O
821
+ HETATM 439 O HOH A 135 5.149 -0.509 23.632 1.00 88.36 O
822
+ HETATM 440 O HOH A 136 4.436 4.252 28.777 1.00 74.94 O
823
+ CONECT 21 285
824
+ CONECT 27 231
825
+ CONECT 86 214
826
+ CONECT 120 188
827
+ CONECT 188 120
828
+ CONECT 214 86
829
+ CONECT 231 27
830
+ CONECT 285 21
831
+ CONECT 339 340 341 342 343
832
+ CONECT 340 339
833
+ CONECT 341 339
834
+ CONECT 342 339
835
+ CONECT 343 339
836
+ CONECT 344 345 346 347
837
+ CONECT 345 344
838
+ CONECT 346 344
839
+ CONECT 347 344
840
+ CONECT 348 349 350 351
841
+ CONECT 349 348
842
+ CONECT 350 348
843
+ CONECT 351 348
844
+ CONECT 352 353 354
845
+ CONECT 353 352
846
+ CONECT 354 352 355 356
847
+ CONECT 355 354
848
+ CONECT 356 354 357
849
+ CONECT 357 356
850
+ CONECT 358 359 360
851
+ CONECT 359 358
852
+ CONECT 360 358 361 362
853
+ CONECT 361 360
854
+ CONECT 362 360 363
855
+ CONECT 363 362
856
+ MASTER 314 0 5 2 2 0 8 6 439 1 33 4
857
+ END
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@@ -0,0 +1,765 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ HEADER ANTIFUNGAL PROTEIN 12-NOV-06 2E2F
2
+ TITLE SOLUTION STRUCTURE OF DSP
3
+ COMPND MOL_ID: 1;
4
+ COMPND 2 MOLECULE: DIAPAUSIN;
5
+ COMPND 3 CHAIN: A;
6
+ COMPND 4 SYNONYM: DIAPAUSE-SPECIFIC PEPTIDE, DSP
7
+ SOURCE MOL_ID: 1;
8
+ SOURCE 2 ORGANISM_SCIENTIFIC: GASTROPHYSA ATROCYANEA;
9
+ SOURCE 3 ORGANISM_COMMON: LEAF BEETLE;
10
+ SOURCE 4 ORGANISM_TAXID: 169758
11
+ KEYWDS CA-CHANNEL BLOCKER, ANTIFUNGAL PEPTIDE, STRUCTURAL GENOMICS,
12
+ KEYWDS 2 ANTIFUNGAL PROTEIN
13
+ EXPDTA SOLUTION NMR
14
+ AUTHOR T.KOUNO,M.MIZUGUCHI,K.SUZUKI,K.KAWANO
15
+ REVDAT 7 15-MAY-24 2E2F 1 REMARK
16
+ REVDAT 6 14-JUN-23 2E2F 1 REMARK
17
+ REVDAT 5 09-NOV-22 2E2F 1 REMARK HELIX SHEET SSBOND
18
+ REVDAT 5 2 1 ATOM
19
+ REVDAT 4 26-FEB-20 2E2F 1 REMARK
20
+ REVDAT 3 24-FEB-09 2E2F 1 VERSN
21
+ REVDAT 2 17-JUN-08 2E2F 1 JRNL
22
+ REVDAT 1 13-NOV-07 2E2F 0
23
+ JRNL AUTH T.KOUNO,M.MIZUGUCHI,H.TANAKA,P.YANG,Y.MORI,H.SHINODA,
24
+ JRNL AUTH 2 K.UNOKI,T.AIZAWA,M.DEMURA,K.SUZUKI,K.KAWANO
25
+ JRNL TITL THE STRUCTURE OF A NOVEL INSECT PEPTIDE EXPLAINS ITS CA2+
26
+ JRNL TITL 2 CHANNEL BLOCKING AND ANTIFUNGAL ACTIVITIES
27
+ JRNL REF BIOCHEMISTRY V. 46 13733 2007
28
+ JRNL REFN ISSN 0006-2960
29
+ JRNL PMID 17994764
30
+ JRNL DOI 10.1021/BI701319T
31
+ REMARK 2
32
+ REMARK 2 RESOLUTION. NOT APPLICABLE.
33
+ REMARK 3
34
+ REMARK 3 REFINEMENT.
35
+ REMARK 3 PROGRAM : X-PLOR 3.1F
36
+ REMARK 3 AUTHORS : BRUNGER
37
+ REMARK 3
38
+ REMARK 3 OTHER REFINEMENT REMARKS: NULL
39
+ REMARK 4
40
+ REMARK 4 2E2F COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
41
+ REMARK 100
42
+ REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 14-NOV-06.
43
+ REMARK 100 THE DEPOSITION ID IS D_1000026139.
44
+ REMARK 210
45
+ REMARK 210 EXPERIMENTAL DETAILS
46
+ REMARK 210 EXPERIMENT TYPE : NMR
47
+ REMARK 210 TEMPERATURE (KELVIN) : 298
48
+ REMARK 210 PH : 7.0
49
+ REMARK 210 IONIC STRENGTH : NULL
50
+ REMARK 210 PRESSURE : AMBIENT
51
+ REMARK 210 SAMPLE CONTENTS : 0.15MM DSP; 10MM PHOSPHATE
52
+ REMARK 210 BUFFER NA; 50MM NACL; 95% H2O, 5%
53
+ REMARK 210 D2O; 0.15MM DSP; 10MM PHOSPHATE
54
+ REMARK 210 BUFFER NA; 50MM NACL; 100% D2O
55
+ REMARK 210
56
+ REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; 2D TOCSY; 2D NOESY
57
+ REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ
58
+ REMARK 210 SPECTROMETER MODEL : AVANCE
59
+ REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
60
+ REMARK 210
61
+ REMARK 210 STRUCTURE DETERMINATION.
62
+ REMARK 210 SOFTWARE USED : NMRPIPE 2.2, PIPP 4.3.2, NMRVIEW
63
+ REMARK 210 5.0.3, CYANA 2.1, X-PLOR 3.1F
64
+ REMARK 210 METHOD USED : SIMULATED ANNEALING
65
+ REMARK 210
66
+ REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
67
+ REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
68
+ REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
69
+ REMARK 210 ENERGY
70
+ REMARK 210
71
+ REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
72
+ REMARK 210
73
+ REMARK 210 REMARK: NULL
74
+ REMARK 215
75
+ REMARK 215 NMR STUDY
76
+ REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
77
+ REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
78
+ REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
79
+ REMARK 215 THESE RECORDS ARE MEANINGLESS.
80
+ REMARK 300
81
+ REMARK 300 BIOMOLECULE: 1
82
+ REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
83
+ REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
84
+ REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
85
+ REMARK 300 BURIED SURFACE AREA.
86
+ REMARK 350
87
+ REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
88
+ REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
89
+ REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
90
+ REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
91
+ REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
92
+ REMARK 350
93
+ REMARK 350 BIOMOLECULE: 1
94
+ REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
95
+ REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
96
+ REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
97
+ REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
98
+ REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
99
+ REMARK 500
100
+ REMARK 500 GEOMETRY AND STEREOCHEMISTRY
101
+ REMARK 500 SUBTOPIC: CLOSE CONTACTS
102
+ REMARK 500
103
+ REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
104
+ REMARK 500
105
+ REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
106
+ REMARK 500 SG CYS A 22 SG CYS A 40 2.02
107
+ REMARK 500 SG CYS A 11 SG CYS A 33 2.02
108
+ REMARK 500 SG CYS A 7 SG CYS A 21 2.02
109
+ REMARK 500
110
+ REMARK 500 REMARK: NULL
111
+ REMARK 500
112
+ REMARK 500 GEOMETRY AND STEREOCHEMISTRY
113
+ REMARK 500 SUBTOPIC: TORSION ANGLES
114
+ REMARK 500
115
+ REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
116
+ REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
117
+ REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
118
+ REMARK 500
119
+ REMARK 500 STANDARD TABLE:
120
+ REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
121
+ REMARK 500
122
+ REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
123
+ REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
124
+ REMARK 500
125
+ REMARK 500 M RES CSSEQI PSI PHI
126
+ REMARK 500 ARG A 13 -164.29 -71.36
127
+ REMARK 500 ILE A 14 -154.08 -71.20
128
+ REMARK 500 ALA A 31 -65.41 -105.83
129
+ REMARK 500
130
+ REMARK 500 REMARK: NULL
131
+ REMARK 500
132
+ REMARK 500 GEOMETRY AND STEREOCHEMISTRY
133
+ REMARK 500 SUBTOPIC: PLANAR GROUPS
134
+ REMARK 500
135
+ REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
136
+ REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
137
+ REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
138
+ REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
139
+ REMARK 500 AN RMSD GREATER THAN THIS VALUE
140
+ REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
141
+ REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
142
+ REMARK 500
143
+ REMARK 500 M RES CSSEQI RMS TYPE
144
+ REMARK 500 ARG A 3 0.31 SIDE CHAIN
145
+ REMARK 500 ARG A 13 0.32 SIDE CHAIN
146
+ REMARK 500 ARG A 18 0.32 SIDE CHAIN
147
+ REMARK 500 ARG A 23 0.32 SIDE CHAIN
148
+ REMARK 500 ARG A 27 0.29 SIDE CHAIN
149
+ REMARK 500
150
+ REMARK 500 REMARK: NULL
151
+ REMARK 900
152
+ REMARK 900 RELATED ENTRIES
153
+ REMARK 900 RELATED ID: 6729 RELATED DB: BMRB
154
+ DBREF 2E2F A 1 41 UNP Q8T0W8 DIAP_GASAT 25 65
155
+ SEQRES 1 A 41 ALA VAL ARG ILE GLY PRO CYS ASP GLN VAL CYS PRO ARG
156
+ SEQRES 2 A 41 ILE VAL PRO GLU ARG HIS GLU CYS CYS ARG ALA HIS GLY
157
+ SEQRES 3 A 41 ARG SER GLY TYR ALA TYR CYS SER GLY GLY GLY MET TYR
158
+ SEQRES 4 A 41 CYS ASN
159
+ HELIX 1 1 PRO A 6 CYS A 11 1 6
160
+ HELIX 2 2 VAL A 15 HIS A 25 1 11
161
+ SHEET 1 A 3 VAL A 2 ARG A 3 0
162
+ SHEET 2 A 3 GLY A 37 CYS A 40 -1 O CYS A 40 N VAL A 2
163
+ SHEET 3 A 3 TYR A 30 SER A 34 -1 N TYR A 32 O TYR A 39
164
+ CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
165
+ ORIGX1 1.000000 0.000000 0.000000 0.00000
166
+ ORIGX2 0.000000 1.000000 0.000000 0.00000
167
+ ORIGX3 0.000000 0.000000 1.000000 0.00000
168
+ SCALE1 1.000000 0.000000 0.000000 0.00000
169
+ SCALE2 0.000000 1.000000 0.000000 0.00000
170
+ SCALE3 0.000000 0.000000 1.000000 0.00000
171
+ ATOM 1 N ALA A 1 -11.242 3.637 2.272 1.00 1.49 N
172
+ ATOM 2 CA ALA A 1 -10.029 2.768 2.184 1.00 0.72 C
173
+ ATOM 3 C ALA A 1 -10.251 1.645 1.162 1.00 0.59 C
174
+ ATOM 4 O ALA A 1 -11.248 0.946 1.203 1.00 0.71 O
175
+ ATOM 5 CB ALA A 1 -9.844 2.187 3.589 1.00 1.53 C
176
+ ATOM 6 H1 ALA A 1 -11.431 4.063 1.343 1.00 1.99 H
177
+ ATOM 7 H2 ALA A 1 -11.079 4.390 2.973 1.00 2.09 H
178
+ ATOM 8 H3 ALA A 1 -12.061 3.065 2.561 1.00 1.97 H
179
+ ATOM 9 HA ALA A 1 -9.166 3.356 1.913 1.00 1.26 H
180
+ ATOM 10 HB1 ALA A 1 -9.671 2.990 4.290 1.00 2.03 H
181
+ ATOM 11 HB2 ALA A 1 -8.996 1.517 3.593 1.00 2.10 H
182
+ ATOM 12 HB3 ALA A 1 -10.732 1.645 3.875 1.00 2.10 H
183
+ ATOM 13 N VAL A 2 -9.327 1.470 0.247 1.00 0.45 N
184
+ ATOM 14 CA VAL A 2 -9.474 0.393 -0.787 1.00 0.37 C
185
+ ATOM 15 C VAL A 2 -8.155 -0.373 -0.955 1.00 0.28 C
186
+ ATOM 16 O VAL A 2 -7.194 -0.132 -0.250 1.00 0.37 O
187
+ ATOM 17 CB VAL A 2 -9.849 1.112 -2.093 1.00 0.46 C
188
+ ATOM 18 CG1 VAL A 2 -11.258 1.695 -1.971 1.00 0.59 C
189
+ ATOM 19 CG2 VAL A 2 -8.852 2.243 -2.384 1.00 0.52 C
190
+ ATOM 20 H VAL A 2 -8.534 2.048 0.238 1.00 0.50 H
191
+ ATOM 21 HA VAL A 2 -10.263 -0.288 -0.506 1.00 0.43 H
192
+ ATOM 22 HB VAL A 2 -9.831 0.401 -2.907 1.00 0.52 H
193
+ ATOM 23 HG11 VAL A 2 -11.933 0.931 -1.614 1.00 1.10 H
194
+ ATOM 24 HG12 VAL A 2 -11.588 2.044 -2.938 1.00 1.35 H
195
+ ATOM 25 HG13 VAL A 2 -11.247 2.520 -1.274 1.00 1.11 H
196
+ ATOM 26 HG21 VAL A 2 -7.845 1.886 -2.227 1.00 1.10 H
197
+ ATOM 27 HG22 VAL A 2 -9.046 3.074 -1.721 1.00 1.19 H
198
+ ATOM 28 HG23 VAL A 2 -8.964 2.567 -3.408 1.00 1.18 H
199
+ ATOM 29 N ARG A 3 -8.108 -1.294 -1.886 1.00 0.31 N
200
+ ATOM 30 CA ARG A 3 -6.856 -2.082 -2.108 1.00 0.32 C
201
+ ATOM 31 C ARG A 3 -6.156 -1.626 -3.395 1.00 0.31 C
202
+ ATOM 32 O ARG A 3 -6.793 -1.285 -4.375 1.00 0.46 O
203
+ ATOM 33 CB ARG A 3 -7.318 -3.538 -2.229 1.00 0.45 C
204
+ ATOM 34 CG ARG A 3 -6.122 -4.440 -2.560 1.00 0.98 C
205
+ ATOM 35 CD ARG A 3 -6.016 -5.561 -1.523 1.00 0.77 C
206
+ ATOM 36 NE ARG A 3 -7.067 -6.548 -1.906 1.00 1.08 N
207
+ ATOM 37 CZ ARG A 3 -6.724 -7.721 -2.369 1.00 1.25 C
208
+ ATOM 38 NH1 ARG A 3 -6.788 -8.773 -1.593 1.00 1.81 N
209
+ ATOM 39 NH2 ARG A 3 -6.318 -7.843 -3.607 1.00 1.99 N
210
+ ATOM 40 H ARG A 3 -8.899 -1.467 -2.441 1.00 0.45 H
211
+ ATOM 41 HA ARG A 3 -6.193 -1.978 -1.264 1.00 0.32 H
212
+ ATOM 42 HB2 ARG A 3 -7.758 -3.853 -1.294 1.00 0.80 H
213
+ ATOM 43 HB3 ARG A 3 -8.054 -3.619 -3.015 1.00 0.71 H
214
+ ATOM 44 HG2 ARG A 3 -6.257 -4.870 -3.542 1.00 1.65 H
215
+ ATOM 45 HG3 ARG A 3 -5.214 -3.856 -2.546 1.00 1.60 H
216
+ ATOM 46 HD2 ARG A 3 -5.036 -6.015 -1.564 1.00 1.09 H
217
+ ATOM 47 HD3 ARG A 3 -6.212 -5.178 -0.534 1.00 0.97 H
218
+ ATOM 48 HE ARG A 3 -8.015 -6.316 -1.811 1.00 1.72 H
219
+ ATOM 49 HH11 ARG A 3 -7.099 -8.679 -0.646 1.00 2.27 H
220
+ ATOM 50 HH12 ARG A 3 -6.527 -9.672 -1.945 1.00 2.27 H
221
+ ATOM 51 HH21 ARG A 3 -6.269 -7.038 -4.199 1.00 2.48 H
222
+ ATOM 52 HH22 ARG A 3 -6.055 -8.741 -3.962 1.00 2.47 H
223
+ ATOM 53 N ILE A 4 -4.844 -1.630 -3.395 1.00 0.24 N
224
+ ATOM 54 CA ILE A 4 -4.081 -1.212 -4.612 1.00 0.25 C
225
+ ATOM 55 C ILE A 4 -3.460 -2.450 -5.287 1.00 0.33 C
226
+ ATOM 56 O ILE A 4 -3.426 -3.526 -4.717 1.00 0.95 O
227
+ ATOM 57 CB ILE A 4 -3.004 -0.249 -4.087 1.00 0.25 C
228
+ ATOM 58 CG1 ILE A 4 -3.650 1.088 -3.695 1.00 0.37 C
229
+ ATOM 59 CG2 ILE A 4 -1.936 -0.001 -5.158 1.00 0.26 C
230
+ ATOM 60 CD1 ILE A 4 -4.286 1.746 -4.921 1.00 0.45 C
231
+ ATOM 61 H ILE A 4 -4.359 -1.917 -2.593 1.00 0.30 H
232
+ ATOM 62 HA ILE A 4 -4.730 -0.697 -5.303 1.00 0.32 H
233
+ ATOM 63 HB ILE A 4 -2.540 -0.684 -3.218 1.00 0.29 H
234
+ ATOM 64 HG12 ILE A 4 -4.410 0.913 -2.948 1.00 0.39 H
235
+ ATOM 65 HG13 ILE A 4 -2.894 1.744 -3.291 1.00 0.45 H
236
+ ATOM 66 HG21 ILE A 4 -1.307 0.823 -4.856 1.00 1.01 H
237
+ ATOM 67 HG22 ILE A 4 -2.414 0.237 -6.096 1.00 1.03 H
238
+ ATOM 68 HG23 ILE A 4 -1.332 -0.889 -5.277 1.00 1.02 H
239
+ ATOM 69 HD11 ILE A 4 -3.845 1.341 -5.820 1.00 1.19 H
240
+ ATOM 70 HD12 ILE A 4 -4.113 2.812 -4.886 1.00 1.08 H
241
+ ATOM 71 HD13 ILE A 4 -5.348 1.553 -4.922 1.00 1.09 H
242
+ ATOM 72 N GLY A 5 -2.992 -2.303 -6.505 1.00 0.52 N
243
+ ATOM 73 CA GLY A 5 -2.395 -3.456 -7.248 1.00 0.48 C
244
+ ATOM 74 C GLY A 5 -1.154 -4.020 -6.534 1.00 0.38 C
245
+ ATOM 75 O GLY A 5 -1.229 -5.064 -5.913 1.00 0.38 O
246
+ ATOM 76 H GLY A 5 -3.051 -1.429 -6.944 1.00 1.04 H
247
+ ATOM 77 HA2 GLY A 5 -3.136 -4.238 -7.336 1.00 0.54 H
248
+ ATOM 78 HA3 GLY A 5 -2.112 -3.128 -8.237 1.00 0.50 H
249
+ ATOM 79 N PRO A 6 -0.037 -3.336 -6.680 1.00 0.33 N
250
+ ATOM 80 CA PRO A 6 1.243 -3.812 -6.077 1.00 0.26 C
251
+ ATOM 81 C PRO A 6 1.288 -3.594 -4.559 1.00 0.25 C
252
+ ATOM 82 O PRO A 6 2.176 -4.093 -3.904 1.00 0.27 O
253
+ ATOM 83 CB PRO A 6 2.295 -2.929 -6.728 1.00 0.27 C
254
+ ATOM 84 CG PRO A 6 1.565 -1.680 -7.067 1.00 0.31 C
255
+ ATOM 85 CD PRO A 6 0.150 -2.074 -7.405 1.00 0.36 C
256
+ ATOM 86 HA PRO A 6 1.427 -4.845 -6.325 1.00 0.27 H
257
+ ATOM 87 HB2 PRO A 6 3.095 -2.721 -6.031 1.00 0.25 H
258
+ ATOM 88 HB3 PRO A 6 2.679 -3.390 -7.624 1.00 0.29 H
259
+ ATOM 89 HG2 PRO A 6 1.575 -1.032 -6.199 1.00 0.30 H
260
+ ATOM 90 HG3 PRO A 6 2.027 -1.191 -7.910 1.00 0.36 H
261
+ ATOM 91 HD2 PRO A 6 -0.545 -1.322 -7.055 1.00 0.40 H
262
+ ATOM 92 HD3 PRO A 6 0.040 -2.233 -8.465 1.00 0.42 H
263
+ ATOM 93 N CYS A 7 0.370 -2.837 -3.994 1.00 0.27 N
264
+ ATOM 94 CA CYS A 7 0.412 -2.592 -2.514 1.00 0.27 C
265
+ ATOM 95 C CYS A 7 0.518 -3.919 -1.758 1.00 0.29 C
266
+ ATOM 96 O CYS A 7 1.259 -4.028 -0.803 1.00 0.34 O
267
+ ATOM 97 CB CYS A 7 -0.880 -1.858 -2.177 1.00 0.31 C
268
+ ATOM 98 SG CYS A 7 -0.539 -0.078 -2.143 1.00 0.32 S
269
+ ATOM 99 H CYS A 7 -0.328 -2.421 -4.539 1.00 0.32 H
270
+ ATOM 100 HA CYS A 7 1.254 -1.963 -2.272 1.00 0.25 H
271
+ ATOM 101 HB2 CYS A 7 -1.625 -2.074 -2.928 1.00 0.36 H
272
+ ATOM 102 HB3 CYS A 7 -1.236 -2.175 -1.210 1.00 0.34 H
273
+ ATOM 103 N ASP A 8 -0.182 -4.940 -2.201 1.00 0.30 N
274
+ ATOM 104 CA ASP A 8 -0.073 -6.270 -1.523 1.00 0.36 C
275
+ ATOM 105 C ASP A 8 1.375 -6.772 -1.647 1.00 0.35 C
276
+ ATOM 106 O ASP A 8 1.923 -7.348 -0.725 1.00 0.38 O
277
+ ATOM 107 CB ASP A 8 -1.041 -7.195 -2.275 1.00 0.43 C
278
+ ATOM 108 CG ASP A 8 -0.809 -8.651 -1.850 1.00 0.93 C
279
+ ATOM 109 OD1 ASP A 8 -1.124 -8.978 -0.716 1.00 1.71 O
280
+ ATOM 110 OD2 ASP A 8 -0.317 -9.413 -2.666 1.00 1.59 O
281
+ ATOM 111 H ASP A 8 -0.752 -4.836 -2.994 1.00 0.32 H
282
+ ATOM 112 HA ASP A 8 -0.360 -6.192 -0.485 1.00 0.38 H
283
+ ATOM 113 HB2 ASP A 8 -2.057 -6.911 -2.045 1.00 0.82 H
284
+ ATOM 114 HB3 ASP A 8 -0.874 -7.102 -3.337 1.00 0.89 H
285
+ ATOM 115 N GLN A 9 1.996 -6.532 -2.781 1.00 0.35 N
286
+ ATOM 116 CA GLN A 9 3.413 -6.960 -2.987 1.00 0.38 C
287
+ ATOM 117 C GLN A 9 4.363 -6.025 -2.221 1.00 0.33 C
288
+ ATOM 118 O GLN A 9 5.291 -6.478 -1.580 1.00 0.38 O
289
+ ATOM 119 CB GLN A 9 3.651 -6.852 -4.498 1.00 0.41 C
290
+ ATOM 120 CG GLN A 9 4.738 -7.843 -4.923 1.00 0.98 C
291
+ ATOM 121 CD GLN A 9 4.465 -8.319 -6.352 1.00 1.30 C
292
+ ATOM 122 OE1 GLN A 9 3.747 -9.278 -6.558 1.00 1.97 O
293
+ ATOM 123 NE2 GLN A 9 5.008 -7.684 -7.357 1.00 1.91 N
294
+ ATOM 124 H GLN A 9 1.528 -6.052 -3.497 1.00 0.35 H
295
+ ATOM 125 HA GLN A 9 3.548 -7.981 -2.665 1.00 0.45 H
296
+ ATOM 126 HB2 GLN A 9 2.734 -7.076 -5.022 1.00 0.83 H
297
+ ATOM 127 HB3 GLN A 9 3.968 -5.849 -4.741 1.00 0.76 H
298
+ ATOM 128 HG2 GLN A 9 5.703 -7.358 -4.883 1.00 1.61 H
299
+ ATOM 129 HG3 GLN A 9 4.734 -8.693 -4.256 1.00 1.58 H
300
+ ATOM 130 HE21 GLN A 9 5.586 -6.909 -7.194 1.00 2.33 H
301
+ ATOM 131 HE22 GLN A 9 4.837 -7.982 -8.274 1.00 2.38 H
302
+ ATOM 132 N VAL A 10 4.140 -4.724 -2.280 1.00 0.27 N
303
+ ATOM 133 CA VAL A 10 5.039 -3.775 -1.541 1.00 0.26 C
304
+ ATOM 134 C VAL A 10 4.597 -3.610 -0.067 1.00 0.26 C
305
+ ATOM 135 O VAL A 10 5.099 -2.754 0.639 1.00 0.28 O
306
+ ATOM 136 CB VAL A 10 4.923 -2.447 -2.307 1.00 0.25 C
307
+ ATOM 137 CG1 VAL A 10 3.584 -1.770 -1.993 1.00 0.24 C
308
+ ATOM 138 CG2 VAL A 10 6.070 -1.516 -1.900 1.00 0.28 C
309
+ ATOM 139 H VAL A 10 3.381 -4.370 -2.813 1.00 0.26 H
310
+ ATOM 140 HA VAL A 10 6.060 -4.127 -1.579 1.00 0.31 H
311
+ ATOM 141 HB VAL A 10 4.981 -2.643 -3.368 1.00 0.28 H
312
+ ATOM 142 HG11 VAL A 10 3.761 -0.855 -1.448 1.00 1.05 H
313
+ ATOM 143 HG12 VAL A 10 2.976 -2.433 -1.395 1.00 1.02 H
314
+ ATOM 144 HG13 VAL A 10 3.071 -1.546 -2.916 1.00 1.00 H
315
+ ATOM 145 HG21 VAL A 10 6.760 -2.050 -1.265 1.00 1.08 H
316
+ ATOM 146 HG22 VAL A 10 5.673 -0.667 -1.365 1.00 1.06 H
317
+ ATOM 147 HG23 VAL A 10 6.586 -1.175 -2.785 1.00 1.01 H
318
+ ATOM 148 N CYS A 11 3.671 -4.419 0.408 1.00 0.25 N
319
+ ATOM 149 CA CYS A 11 3.221 -4.300 1.834 1.00 0.27 C
320
+ ATOM 150 C CYS A 11 4.345 -4.736 2.796 1.00 0.29 C
321
+ ATOM 151 O CYS A 11 4.661 -4.012 3.720 1.00 0.31 O
322
+ ATOM 152 CB CYS A 11 1.998 -5.219 1.966 1.00 0.29 C
323
+ ATOM 153 SG CYS A 11 1.535 -5.366 3.713 1.00 0.77 S
324
+ ATOM 154 H CYS A 11 3.277 -5.104 -0.170 1.00 0.26 H
325
+ ATOM 155 HA CYS A 11 2.934 -3.282 2.044 1.00 0.28 H
326
+ ATOM 156 HB2 CYS A 11 1.173 -4.799 1.412 1.00 0.55 H
327
+ ATOM 157 HB3 CYS A 11 2.234 -6.195 1.573 1.00 0.59 H
328
+ ATOM 158 N PRO A 12 4.927 -5.898 2.550 1.00 0.31 N
329
+ ATOM 159 CA PRO A 12 6.030 -6.390 3.422 1.00 0.35 C
330
+ ATOM 160 C PRO A 12 7.346 -5.632 3.146 1.00 0.34 C
331
+ ATOM 161 O PRO A 12 8.357 -5.900 3.770 1.00 0.38 O
332
+ ATOM 162 CB PRO A 12 6.164 -7.861 3.036 1.00 0.40 C
333
+ ATOM 163 CG PRO A 12 5.635 -7.953 1.641 1.00 0.39 C
334
+ ATOM 164 CD PRO A 12 4.624 -6.849 1.468 1.00 0.33 C
335
+ ATOM 165 HA PRO A 12 5.757 -6.309 4.460 1.00 0.38 H
336
+ ATOM 166 HB2 PRO A 12 7.203 -8.162 3.066 1.00 0.42 H
337
+ ATOM 167 HB3 PRO A 12 5.574 -8.477 3.696 1.00 0.44 H
338
+ ATOM 168 HG2 PRO A 12 6.443 -7.828 0.933 1.00 0.38 H
339
+ ATOM 169 HG3 PRO A 12 5.157 -8.908 1.491 1.00 0.44 H
340
+ ATOM 170 HD2 PRO A 12 4.747 -6.379 0.503 1.00 0.33 H
341
+ ATOM 171 HD3 PRO A 12 3.624 -7.232 1.580 1.00 0.36 H
342
+ ATOM 172 N ARG A 13 7.345 -4.693 2.219 1.00 0.30 N
343
+ ATOM 173 CA ARG A 13 8.594 -3.926 1.907 1.00 0.32 C
344
+ ATOM 174 C ARG A 13 8.941 -2.960 3.052 1.00 0.32 C
345
+ ATOM 175 O ARG A 13 8.438 -3.082 4.155 1.00 0.39 O
346
+ ATOM 176 CB ARG A 13 8.271 -3.150 0.624 1.00 0.32 C
347
+ ATOM 177 CG ARG A 13 8.815 -3.912 -0.583 1.00 0.36 C
348
+ ATOM 178 CD ARG A 13 9.048 -2.940 -1.742 1.00 0.63 C
349
+ ATOM 179 NE ARG A 13 10.333 -3.372 -2.357 1.00 1.03 N
350
+ ATOM 180 CZ ARG A 13 10.332 -4.008 -3.498 1.00 1.37 C
351
+ ATOM 181 NH1 ARG A 13 10.370 -5.316 -3.517 1.00 2.15 N
352
+ ATOM 182 NH2 ARG A 13 10.293 -3.337 -4.620 1.00 1.94 N
353
+ ATOM 183 H ARG A 13 6.524 -4.494 1.727 1.00 0.29 H
354
+ ATOM 184 HA ARG A 13 9.414 -4.602 1.729 1.00 0.35 H
355
+ ATOM 185 HB2 ARG A 13 7.203 -3.040 0.528 1.00 0.35 H
356
+ ATOM 186 HB3 ARG A 13 8.729 -2.173 0.666 1.00 0.37 H
357
+ ATOM 187 HG2 ARG A 13 9.746 -4.384 -0.315 1.00 0.57 H
358
+ ATOM 188 HG3 ARG A 13 8.102 -4.665 -0.884 1.00 0.66 H
359
+ ATOM 189 HD2 ARG A 13 8.241 -3.012 -2.459 1.00 0.96 H
360
+ ATOM 190 HD3 ARG A 13 9.136 -1.929 -1.375 1.00 1.01 H
361
+ ATOM 191 HE ARG A 13 11.181 -3.180 -1.904 1.00 1.64 H
362
+ ATOM 192 HH11 ARG A 13 10.400 -5.828 -2.658 1.00 2.57 H
363
+ ATOM 193 HH12 ARG A 13 10.370 -5.805 -4.390 1.00 2.70 H
364
+ ATOM 194 HH21 ARG A 13 10.264 -2.337 -4.604 1.00 2.30 H
365
+ ATOM 195 HH22 ARG A 13 10.293 -3.822 -5.494 1.00 2.48 H
366
+ ATOM 196 N ILE A 14 9.809 -2.008 2.797 1.00 0.32 N
367
+ ATOM 197 CA ILE A 14 10.204 -1.035 3.870 1.00 0.35 C
368
+ ATOM 198 C ILE A 14 9.048 -0.065 4.187 1.00 0.34 C
369
+ ATOM 199 O ILE A 14 7.888 -0.387 4.015 1.00 0.34 O
370
+ ATOM 200 CB ILE A 14 11.435 -0.281 3.328 1.00 0.38 C
371
+ ATOM 201 CG1 ILE A 14 11.060 0.500 2.059 1.00 0.39 C
372
+ ATOM 202 CG2 ILE A 14 12.551 -1.281 3.012 1.00 0.45 C
373
+ ATOM 203 CD1 ILE A 14 12.319 1.085 1.412 1.00 0.98 C
374
+ ATOM 204 H ILE A 14 10.206 -1.941 1.903 1.00 0.35 H
375
+ ATOM 205 HA ILE A 14 10.480 -1.573 4.764 1.00 0.39 H
376
+ ATOM 206 HB ILE A 14 11.787 0.409 4.082 1.00 0.43 H
377
+ ATOM 207 HG12 ILE A 14 10.571 -0.160 1.366 1.00 0.55 H
378
+ ATOM 208 HG13 ILE A 14 10.388 1.303 2.317 1.00 0.56 H
379
+ ATOM 209 HG21 ILE A 14 12.561 -2.057 3.763 1.00 1.07 H
380
+ ATOM 210 HG22 ILE A 14 13.502 -0.769 3.010 1.00 1.05 H
381
+ ATOM 211 HG23 ILE A 14 12.377 -1.720 2.041 1.00 1.22 H
382
+ ATOM 212 HD11 ILE A 14 12.037 1.824 0.677 1.00 1.66 H
383
+ ATOM 213 HD12 ILE A 14 12.878 0.295 0.931 1.00 1.41 H
384
+ ATOM 214 HD13 ILE A 14 12.932 1.548 2.171 1.00 1.45 H
385
+ ATOM 215 N VAL A 15 9.363 1.108 4.674 1.00 0.41 N
386
+ ATOM 216 CA VAL A 15 8.293 2.099 5.040 1.00 0.46 C
387
+ ATOM 217 C VAL A 15 7.972 3.077 3.888 1.00 0.45 C
388
+ ATOM 218 O VAL A 15 6.812 3.255 3.569 1.00 0.48 O
389
+ ATOM 219 CB VAL A 15 8.843 2.852 6.261 1.00 0.58 C
390
+ ATOM 220 CG1 VAL A 15 7.888 3.987 6.647 1.00 0.80 C
391
+ ATOM 221 CG2 VAL A 15 8.977 1.882 7.440 1.00 0.61 C
392
+ ATOM 222 H VAL A 15 10.305 1.329 4.822 1.00 0.45 H
393
+ ATOM 223 HA VAL A 15 7.394 1.571 5.322 1.00 0.47 H
394
+ ATOM 224 HB VAL A 15 9.812 3.265 6.022 1.00 0.58 H
395
+ ATOM 225 HG11 VAL A 15 8.157 4.368 7.621 1.00 1.29 H
396
+ ATOM 226 HG12 VAL A 15 6.875 3.613 6.674 1.00 1.26 H
397
+ ATOM 227 HG13 VAL A 15 7.959 4.781 5.918 1.00 1.39 H
398
+ ATOM 228 HG21 VAL A 15 9.754 1.162 7.226 1.00 1.17 H
399
+ ATOM 229 HG22 VAL A 15 8.040 1.367 7.591 1.00 1.17 H
400
+ ATOM 230 HG23 VAL A 15 9.233 2.433 8.332 1.00 1.19 H
401
+ ATOM 231 N PRO A 16 8.983 3.697 3.299 1.00 0.46 N
402
+ ATOM 232 CA PRO A 16 8.725 4.664 2.193 1.00 0.50 C
403
+ ATOM 233 C PRO A 16 8.102 3.964 0.975 1.00 0.47 C
404
+ ATOM 234 O PRO A 16 7.344 4.564 0.238 1.00 0.72 O
405
+ ATOM 235 CB PRO A 16 10.108 5.236 1.879 1.00 0.55 C
406
+ ATOM 236 CG PRO A 16 11.063 4.198 2.362 1.00 0.52 C
407
+ ATOM 237 CD PRO A 16 10.424 3.569 3.571 1.00 0.50 C
408
+ ATOM 238 HA PRO A 16 8.076 5.454 2.538 1.00 0.55 H
409
+ ATOM 239 HB2 PRO A 16 10.218 5.389 0.814 1.00 0.58 H
410
+ ATOM 240 HB3 PRO A 16 10.265 6.160 2.413 1.00 0.62 H
411
+ ATOM 241 HG2 PRO A 16 11.221 3.455 1.592 1.00 0.48 H
412
+ ATOM 242 HG3 PRO A 16 12.000 4.654 2.640 1.00 0.60 H
413
+ ATOM 243 HD2 PRO A 16 10.715 2.535 3.647 1.00 0.48 H
414
+ ATOM 244 HD3 PRO A 16 10.685 4.111 4.466 1.00 0.61 H
415
+ ATOM 245 N GLU A 17 8.394 2.699 0.773 1.00 0.36 N
416
+ ATOM 246 CA GLU A 17 7.793 1.963 -0.383 1.00 0.39 C
417
+ ATOM 247 C GLU A 17 6.313 1.667 -0.097 1.00 0.34 C
418
+ ATOM 248 O GLU A 17 5.485 1.694 -0.989 1.00 0.40 O
419
+ ATOM 249 CB GLU A 17 8.590 0.659 -0.494 1.00 0.45 C
420
+ ATOM 250 CG GLU A 17 9.668 0.802 -1.573 1.00 0.63 C
421
+ ATOM 251 CD GLU A 17 9.027 0.701 -2.963 1.00 1.04 C
422
+ ATOM 252 OE1 GLU A 17 8.947 -0.401 -3.480 1.00 1.57 O
423
+ ATOM 253 OE2 GLU A 17 8.627 1.729 -3.486 1.00 1.73 O
424
+ ATOM 254 H GLU A 17 8.992 2.230 1.388 1.00 0.50 H
425
+ ATOM 255 HA GLU A 17 7.894 2.538 -1.290 1.00 0.45 H
426
+ ATOM 256 HB2 GLU A 17 9.057 0.442 0.455 1.00 0.70 H
427
+ ATOM 257 HB3 GLU A 17 7.925 -0.147 -0.757 1.00 0.65 H
428
+ ATOM 258 HG2 GLU A 17 10.155 1.760 -1.469 1.00 0.89 H
429
+ ATOM 259 HG3 GLU A 17 10.397 0.014 -1.458 1.00 0.92 H
430
+ ATOM 260 N ARG A 18 5.980 1.398 1.147 1.00 0.30 N
431
+ ATOM 261 CA ARG A 18 4.556 1.111 1.513 1.00 0.31 C
432
+ ATOM 262 C ARG A 18 3.685 2.345 1.243 1.00 0.32 C
433
+ ATOM 263 O ARG A 18 2.629 2.248 0.645 1.00 0.36 O
434
+ ATOM 264 CB ARG A 18 4.587 0.794 3.013 1.00 0.33 C
435
+ ATOM 265 CG ARG A 18 4.852 -0.698 3.213 1.00 0.34 C
436
+ ATOM 266 CD ARG A 18 4.369 -1.125 4.602 1.00 0.44 C
437
+ ATOM 267 NE ARG A 18 5.556 -1.747 5.258 1.00 0.46 N
438
+ ATOM 268 CZ ARG A 18 5.562 -1.936 6.551 1.00 0.64 C
439
+ ATOM 269 NH1 ARG A 18 5.909 -0.963 7.354 1.00 1.24 N
440
+ ATOM 270 NH2 ARG A 18 5.222 -3.100 7.040 1.00 1.43 N
441
+ ATOM 271 H ARG A 18 6.669 1.391 1.844 1.00 0.31 H
442
+ ATOM 272 HA ARG A 18 4.187 0.261 0.962 1.00 0.35 H
443
+ ATOM 273 HB2 ARG A 18 5.373 1.365 3.485 1.00 0.35 H
444
+ ATOM 274 HB3 ARG A 18 3.640 1.053 3.458 1.00 0.38 H
445
+ ATOM 275 HG2 ARG A 18 4.323 -1.263 2.459 1.00 0.37 H
446
+ ATOM 276 HG3 ARG A 18 5.909 -0.887 3.130 1.00 0.35 H
447
+ ATOM 277 HD2 ARG A 18 4.036 -0.263 5.163 1.00 0.55 H
448
+ ATOM 278 HD3 ARG A 18 3.575 -1.849 4.516 1.00 0.50 H
449
+ ATOM 279 HE ARG A 18 6.330 -2.019 4.721 1.00 0.47 H
450
+ ATOM 280 HH11 ARG A 18 6.171 -0.073 6.979 1.00 1.97 H
451
+ ATOM 281 HH12 ARG A 18 5.912 -1.107 8.344 1.00 1.34 H
452
+ ATOM 282 HH21 ARG A 18 4.958 -3.844 6.425 1.00 2.15 H
453
+ ATOM 283 HH22 ARG A 18 5.224 -3.248 8.030 1.00 1.56 H
454
+ ATOM 284 N HIS A 19 4.129 3.503 1.672 1.00 0.37 N
455
+ ATOM 285 CA HIS A 19 3.344 4.752 1.436 1.00 0.44 C
456
+ ATOM 286 C HIS A 19 3.448 5.178 -0.036 1.00 0.46 C
457
+ ATOM 287 O HIS A 19 2.564 5.830 -0.560 1.00 0.60 O
458
+ ATOM 288 CB HIS A 19 3.990 5.801 2.345 1.00 0.53 C
459
+ ATOM 289 CG HIS A 19 3.585 5.551 3.773 1.00 0.59 C
460
+ ATOM 290 ND1 HIS A 19 2.361 5.960 4.276 1.00 0.91 N
461
+ ATOM 291 CD2 HIS A 19 4.230 4.931 4.814 1.00 0.87 C
462
+ ATOM 292 CE1 HIS A 19 2.307 5.584 5.567 1.00 1.26 C
463
+ ATOM 293 NE2 HIS A 19 3.422 4.952 5.946 1.00 1.26 N
464
+ ATOM 294 H HIS A 19 4.987 3.552 2.143 1.00 0.41 H
465
+ ATOM 295 HA HIS A 19 2.313 4.607 1.716 1.00 0.47 H
466
+ ATOM 296 HB2 HIS A 19 5.065 5.739 2.260 1.00 0.74 H
467
+ ATOM 297 HB3 HIS A 19 3.664 6.782 2.047 1.00 0.80 H
468
+ ATOM 298 HD1 HIS A 19 1.662 6.438 3.783 1.00 1.02 H
469
+ ATOM 299 HD2 HIS A 19 5.217 4.494 4.762 1.00 0.97 H
470
+ ATOM 300 HE1 HIS A 19 1.465 5.770 6.217 1.00 1.61 H
471
+ ATOM 301 N GLU A 20 4.519 4.807 -0.705 1.00 0.44 N
472
+ ATOM 302 CA GLU A 20 4.693 5.175 -2.138 1.00 0.49 C
473
+ ATOM 303 C GLU A 20 3.635 4.468 -3.004 1.00 0.46 C
474
+ ATOM 304 O GLU A 20 3.117 5.044 -3.939 1.00 0.58 O
475
+ ATOM 305 CB GLU A 20 6.116 4.699 -2.480 1.00 0.52 C
476
+ ATOM 306 CG GLU A 20 6.234 4.401 -3.974 1.00 0.86 C
477
+ ATOM 307 CD GLU A 20 7.472 5.098 -4.546 1.00 0.96 C
478
+ ATOM 308 OE1 GLU A 20 8.556 4.560 -4.394 1.00 1.61 O
479
+ ATOM 309 OE2 GLU A 20 7.314 6.159 -5.128 1.00 1.58 O
480
+ ATOM 310 H GLU A 20 5.211 4.279 -0.264 1.00 0.50 H
481
+ ATOM 311 HA GLU A 20 4.625 6.244 -2.261 1.00 0.57 H
482
+ ATOM 312 HB2 GLU A 20 6.824 5.469 -2.212 1.00 0.74 H
483
+ ATOM 313 HB3 GLU A 20 6.337 3.802 -1.921 1.00 0.69 H
484
+ ATOM 314 HG2 GLU A 20 6.318 3.334 -4.120 1.00 1.45 H
485
+ ATOM 315 HG3 GLU A 20 5.354 4.764 -4.474 1.00 1.45 H
486
+ ATOM 316 N CYS A 21 3.319 3.227 -2.702 1.00 0.39 N
487
+ ATOM 317 CA CYS A 21 2.300 2.484 -3.514 1.00 0.40 C
488
+ ATOM 318 C CYS A 21 0.950 3.217 -3.504 1.00 0.44 C
489
+ ATOM 319 O CYS A 21 0.433 3.582 -4.542 1.00 0.71 O
490
+ ATOM 320 CB CYS A 21 2.168 1.113 -2.843 1.00 0.40 C
491
+ ATOM 321 SG CYS A 21 0.817 0.192 -3.622 1.00 1.07 S
492
+ ATOM 322 H CYS A 21 3.757 2.784 -1.944 1.00 0.40 H
493
+ ATOM 323 HA CYS A 21 2.650 2.361 -4.527 1.00 0.42 H
494
+ ATOM 324 HB2 CYS A 21 3.091 0.566 -2.959 1.00 0.73 H
495
+ ATOM 325 HB3 CYS A 21 1.957 1.244 -1.792 1.00 0.83 H
496
+ ATOM 326 N CYS A 22 0.377 3.425 -2.342 1.00 0.28 N
497
+ ATOM 327 CA CYS A 22 -0.946 4.129 -2.262 1.00 0.34 C
498
+ ATOM 328 C CYS A 22 -0.857 5.529 -2.888 1.00 0.39 C
499
+ ATOM 329 O CYS A 22 -1.654 5.884 -3.734 1.00 0.66 O
500
+ ATOM 330 CB CYS A 22 -1.269 4.235 -0.766 1.00 0.34 C
501
+ ATOM 331 SG CYS A 22 -1.302 2.584 -0.018 1.00 0.55 S
502
+ ATOM 332 H CYS A 22 0.816 3.111 -1.521 1.00 0.33 H
503
+ ATOM 333 HA CYS A 22 -1.708 3.549 -2.760 1.00 0.42 H
504
+ ATOM 334 HB2 CYS A 22 -0.514 4.833 -0.278 1.00 0.39 H
505
+ ATOM 335 HB3 CYS A 22 -2.234 4.705 -0.640 1.00 0.41 H
506
+ ATOM 336 N ARG A 23 0.104 6.324 -2.479 1.00 0.36 N
507
+ ATOM 337 CA ARG A 23 0.240 7.706 -3.049 1.00 0.44 C
508
+ ATOM 338 C ARG A 23 0.420 7.662 -4.577 1.00 0.53 C
509
+ ATOM 339 O ARG A 23 -0.094 8.505 -5.288 1.00 0.93 O
510
+ ATOM 340 CB ARG A 23 1.484 8.299 -2.378 1.00 0.57 C
511
+ ATOM 341 CG ARG A 23 1.143 8.716 -0.943 1.00 0.74 C
512
+ ATOM 342 CD ARG A 23 1.674 10.127 -0.677 1.00 1.50 C
513
+ ATOM 343 NE ARG A 23 1.323 10.415 0.744 1.00 1.53 N
514
+ ATOM 344 CZ ARG A 23 1.925 11.385 1.380 1.00 2.00 C
515
+ ATOM 345 NH1 ARG A 23 1.392 12.579 1.406 1.00 2.54 N
516
+ ATOM 346 NH2 ARG A 23 3.060 11.160 1.992 1.00 2.68 N
517
+ ATOM 347 H ARG A 23 0.734 6.013 -1.795 1.00 0.47 H
518
+ ATOM 348 HA ARG A 23 -0.625 8.298 -2.796 1.00 0.45 H
519
+ ATOM 349 HB2 ARG A 23 2.271 7.558 -2.361 1.00 0.72 H
520
+ ATOM 350 HB3 ARG A 23 1.815 9.163 -2.933 1.00 0.69 H
521
+ ATOM 351 HG2 ARG A 23 0.071 8.703 -0.809 1.00 1.15 H
522
+ ATOM 352 HG3 ARG A 23 1.599 8.026 -0.250 1.00 1.13 H
523
+ ATOM 353 HD2 ARG A 23 2.747 10.154 -0.814 1.00 2.18 H
524
+ ATOM 354 HD3 ARG A 23 1.192 10.839 -1.329 1.00 2.11 H
525
+ ATOM 355 HE ARG A 23 0.639 9.880 1.200 1.00 1.84 H
526
+ ATOM 356 HH11 ARG A 23 0.524 12.750 0.938 1.00 2.73 H
527
+ ATOM 357 HH12 ARG A 23 1.851 13.323 1.892 1.00 3.15 H
528
+ ATOM 358 HH21 ARG A 23 3.467 10.246 1.971 1.00 2.95 H
529
+ ATOM 359 HH22 ARG A 23 3.523 11.901 2.479 1.00 3.28 H
530
+ ATOM 360 N ALA A 24 1.143 6.689 -5.083 1.00 0.45 N
531
+ ATOM 361 CA ALA A 24 1.358 6.594 -6.565 1.00 0.51 C
532
+ ATOM 362 C ALA A 24 0.092 6.099 -7.287 1.00 0.48 C
533
+ ATOM 363 O ALA A 24 -0.077 6.337 -8.469 1.00 0.81 O
534
+ ATOM 364 CB ALA A 24 2.495 5.585 -6.744 1.00 0.64 C
535
+ ATOM 365 H ALA A 24 1.548 6.022 -4.489 1.00 0.65 H
536
+ ATOM 366 HA ALA A 24 1.659 7.552 -6.959 1.00 0.57 H
537
+ ATOM 367 HB1 ALA A 24 3.387 5.961 -6.265 1.00 1.19 H
538
+ ATOM 368 HB2 ALA A 24 2.685 5.440 -7.797 1.00 1.17 H
539
+ ATOM 369 HB3 ALA A 24 2.215 4.643 -6.296 1.00 1.29 H
540
+ ATOM 370 N HIS A 25 -0.793 5.411 -6.599 1.00 0.42 N
541
+ ATOM 371 CA HIS A 25 -2.035 4.906 -7.269 1.00 0.46 C
542
+ ATOM 372 C HIS A 25 -3.228 5.848 -7.020 1.00 0.48 C
543
+ ATOM 373 O HIS A 25 -4.373 5.450 -7.142 1.00 0.77 O
544
+ ATOM 374 CB HIS A 25 -2.287 3.528 -6.650 1.00 0.49 C
545
+ ATOM 375 CG HIS A 25 -1.430 2.507 -7.350 1.00 0.63 C
546
+ ATOM 376 ND1 HIS A 25 -0.076 2.372 -7.087 1.00 0.83 N
547
+ ATOM 377 CD2 HIS A 25 -1.718 1.573 -8.314 1.00 1.63 C
548
+ ATOM 378 CE1 HIS A 25 0.396 1.392 -7.878 1.00 0.70 C
549
+ ATOM 379 NE2 HIS A 25 -0.564 0.871 -8.646 1.00 1.44 N
550
+ ATOM 380 H HIS A 25 -0.640 5.224 -5.649 1.00 0.64 H
551
+ ATOM 381 HA HIS A 25 -1.866 4.800 -8.329 1.00 0.53 H
552
+ ATOM 382 HB2 HIS A 25 -2.037 3.551 -5.599 1.00 0.46 H
553
+ ATOM 383 HB3 HIS A 25 -3.327 3.264 -6.768 1.00 0.64 H
554
+ ATOM 384 HD1 HIS A 25 0.444 2.896 -6.442 1.00 1.65 H
555
+ ATOM 385 HD2 HIS A 25 -2.694 1.408 -8.749 1.00 2.56 H
556
+ ATOM 386 HE1 HIS A 25 1.425 1.067 -7.891 1.00 1.00 H
557
+ ATOM 387 N GLY A 26 -2.971 7.093 -6.686 1.00 0.45 N
558
+ ATOM 388 CA GLY A 26 -4.085 8.062 -6.444 1.00 0.49 C
559
+ ATOM 389 C GLY A 26 -4.823 7.711 -5.147 1.00 0.50 C
560
+ ATOM 390 O GLY A 26 -6.025 7.869 -5.051 1.00 0.90 O
561
+ ATOM 391 H GLY A 26 -2.043 7.394 -6.601 1.00 0.62 H
562
+ ATOM 392 HA2 GLY A 26 -3.679 9.060 -6.365 1.00 0.57 H
563
+ ATOM 393 HA3 GLY A 26 -4.780 8.023 -7.269 1.00 0.60 H
564
+ ATOM 394 N ARG A 27 -4.111 7.243 -4.151 1.00 0.42 N
565
+ ATOM 395 CA ARG A 27 -4.762 6.886 -2.855 1.00 0.46 C
566
+ ATOM 396 C ARG A 27 -4.242 7.807 -1.744 1.00 0.59 C
567
+ ATOM 397 O ARG A 27 -3.201 8.426 -1.879 1.00 1.40 O
568
+ ATOM 398 CB ARG A 27 -4.362 5.427 -2.595 1.00 0.50 C
569
+ ATOM 399 CG ARG A 27 -5.591 4.519 -2.719 1.00 0.55 C
570
+ ATOM 400 CD ARG A 27 -6.091 4.511 -4.170 1.00 0.77 C
571
+ ATOM 401 NE ARG A 27 -7.538 4.866 -4.090 1.00 0.85 N
572
+ ATOM 402 CZ ARG A 27 -8.160 5.327 -5.144 1.00 1.14 C
573
+ ATOM 403 NH1 ARG A 27 -8.326 4.562 -6.193 1.00 1.80 N
574
+ ATOM 404 NH2 ARG A 27 -8.617 6.553 -5.148 1.00 1.70 N
575
+ ATOM 405 H ARG A 27 -3.142 7.131 -4.254 1.00 0.67 H
576
+ ATOM 406 HA ARG A 27 -5.835 6.966 -2.937 1.00 0.50 H
577
+ ATOM 407 HB2 ARG A 27 -3.621 5.124 -3.319 1.00 0.78 H
578
+ ATOM 408 HB3 ARG A 27 -3.951 5.338 -1.601 1.00 0.65 H
579
+ ATOM 409 HG2 ARG A 27 -5.322 3.514 -2.428 1.00 1.01 H
580
+ ATOM 410 HG3 ARG A 27 -6.373 4.884 -2.072 1.00 1.13 H
581
+ ATOM 411 HD2 ARG A 27 -5.554 5.244 -4.756 1.00 1.50 H
582
+ ATOM 412 HD3 ARG A 27 -5.977 3.529 -4.600 1.00 1.37 H
583
+ ATOM 413 HE ARG A 27 -8.027 4.752 -3.247 1.00 1.43 H
584
+ ATOM 414 HH11 ARG A 27 -7.979 3.624 -6.189 1.00 2.30 H
585
+ ATOM 415 HH12 ARG A 27 -8.802 4.914 -7.000 1.00 2.17 H
586
+ ATOM 416 HH21 ARG A 27 -8.491 7.136 -4.345 1.00 2.20 H
587
+ ATOM 417 HH22 ARG A 27 -9.093 6.908 -5.953 1.00 2.04 H
588
+ ATOM 418 N SER A 28 -4.964 7.910 -0.654 1.00 0.63 N
589
+ ATOM 419 CA SER A 28 -4.523 8.802 0.467 1.00 0.63 C
590
+ ATOM 420 C SER A 28 -3.143 8.376 0.995 1.00 0.59 C
591
+ ATOM 421 O SER A 28 -2.234 9.181 1.077 1.00 0.86 O
592
+ ATOM 422 CB SER A 28 -5.589 8.642 1.553 1.00 0.76 C
593
+ ATOM 423 OG SER A 28 -5.420 9.657 2.533 1.00 1.39 O
594
+ ATOM 424 H SER A 28 -5.802 7.405 -0.576 1.00 1.24 H
595
+ ATOM 425 HA SER A 28 -4.494 9.828 0.135 1.00 0.68 H
596
+ ATOM 426 HB2 SER A 28 -6.569 8.732 1.114 1.00 1.16 H
597
+ ATOM 427 HB3 SER A 28 -5.491 7.667 2.009 1.00 1.13 H
598
+ ATOM 428 HG SER A 28 -6.263 10.101 2.650 1.00 1.68 H
599
+ ATOM 429 N GLY A 29 -2.981 7.123 1.349 1.00 0.56 N
600
+ ATOM 430 CA GLY A 29 -1.658 6.653 1.868 1.00 0.57 C
601
+ ATOM 431 C GLY A 29 -1.760 5.190 2.317 1.00 0.52 C
602
+ ATOM 432 O GLY A 29 -2.761 4.536 2.103 1.00 0.78 O
603
+ ATOM 433 H GLY A 29 -3.728 6.492 1.273 1.00 0.76 H
604
+ ATOM 434 HA2 GLY A 29 -0.916 6.739 1.086 1.00 0.67 H
605
+ ATOM 435 HA3 GLY A 29 -1.366 7.263 2.709 1.00 0.59 H
606
+ ATOM 436 N TYR A 30 -0.727 4.675 2.940 1.00 0.54 N
607
+ ATOM 437 CA TYR A 30 -0.759 3.252 3.408 1.00 0.49 C
608
+ ATOM 438 C TYR A 30 -1.562 3.142 4.712 1.00 0.44 C
609
+ ATOM 439 O TYR A 30 -1.298 3.844 5.672 1.00 0.65 O
610
+ ATOM 440 CB TYR A 30 0.712 2.867 3.636 1.00 0.57 C
611
+ ATOM 441 CG TYR A 30 0.798 1.550 4.384 1.00 0.82 C
612
+ ATOM 442 CD1 TYR A 30 1.530 1.470 5.575 1.00 1.39 C
613
+ ATOM 443 CD2 TYR A 30 0.145 0.414 3.887 1.00 1.74 C
614
+ ATOM 444 CE1 TYR A 30 1.608 0.256 6.269 1.00 1.66 C
615
+ ATOM 445 CE2 TYR A 30 0.224 -0.799 4.581 1.00 2.09 C
616
+ ATOM 446 CZ TYR A 30 0.955 -0.878 5.772 1.00 1.68 C
617
+ ATOM 447 OH TYR A 30 1.032 -2.075 6.456 1.00 2.14 O
618
+ ATOM 448 H TYR A 30 0.068 5.224 3.101 1.00 0.79 H
619
+ ATOM 449 HA TYR A 30 -1.190 2.618 2.649 1.00 0.51 H
620
+ ATOM 450 HB2 TYR A 30 1.208 2.770 2.682 1.00 0.70 H
621
+ ATOM 451 HB3 TYR A 30 1.198 3.638 4.215 1.00 0.68 H
622
+ ATOM 452 HD1 TYR A 30 2.034 2.344 5.959 1.00 2.12 H
623
+ ATOM 453 HD2 TYR A 30 -0.420 0.474 2.969 1.00 2.47 H
624
+ ATOM 454 HE1 TYR A 30 2.173 0.195 7.188 1.00 2.36 H
625
+ ATOM 455 HE2 TYR A 30 -0.280 -1.674 4.198 1.00 2.97 H
626
+ ATOM 456 HH TYR A 30 0.236 -2.168 6.985 1.00 2.33 H
627
+ ATOM 457 N ALA A 31 -2.534 2.262 4.751 1.00 0.34 N
628
+ ATOM 458 CA ALA A 31 -3.354 2.096 5.991 1.00 0.40 C
629
+ ATOM 459 C ALA A 31 -2.969 0.798 6.712 1.00 0.43 C
630
+ ATOM 460 O ALA A 31 -2.456 0.827 7.815 1.00 0.51 O
631
+ ATOM 461 CB ALA A 31 -4.810 2.039 5.515 1.00 0.45 C
632
+ ATOM 462 H ALA A 31 -2.722 1.706 3.965 1.00 0.40 H
633
+ ATOM 463 HA ALA A 31 -3.217 2.942 6.646 1.00 0.48 H
634
+ ATOM 464 HB1 ALA A 31 -5.049 1.032 5.203 1.00 1.11 H
635
+ ATOM 465 HB2 ALA A 31 -4.946 2.714 4.684 1.00 1.13 H
636
+ ATOM 466 HB3 ALA A 31 -5.464 2.327 6.324 1.00 1.08 H
637
+ ATOM 467 N TYR A 32 -3.221 -0.338 6.099 1.00 0.39 N
638
+ ATOM 468 CA TYR A 32 -2.882 -1.646 6.749 1.00 0.45 C
639
+ ATOM 469 C TYR A 32 -3.077 -2.807 5.762 1.00 0.42 C
640
+ ATOM 470 O TYR A 32 -3.778 -2.683 4.776 1.00 0.61 O
641
+ ATOM 471 CB TYR A 32 -3.865 -1.784 7.927 1.00 0.56 C
642
+ ATOM 472 CG TYR A 32 -5.295 -1.710 7.424 1.00 0.57 C
643
+ ATOM 473 CD1 TYR A 32 -5.961 -0.479 7.387 1.00 1.23 C
644
+ ATOM 474 CD2 TYR A 32 -5.948 -2.871 6.992 1.00 1.32 C
645
+ ATOM 475 CE1 TYR A 32 -7.277 -0.408 6.916 1.00 1.26 C
646
+ ATOM 476 CE2 TYR A 32 -7.264 -2.800 6.523 1.00 1.37 C
647
+ ATOM 477 CZ TYR A 32 -7.929 -1.569 6.485 1.00 0.71 C
648
+ ATOM 478 OH TYR A 32 -9.227 -1.500 6.019 1.00 0.82 O
649
+ ATOM 479 H TYR A 32 -3.639 -0.331 5.212 1.00 0.35 H
650
+ ATOM 480 HA TYR A 32 -1.869 -1.632 7.117 1.00 0.50 H
651
+ ATOM 481 HB2 TYR A 32 -3.706 -2.734 8.416 1.00 0.63 H
652
+ ATOM 482 HB3 TYR A 32 -3.692 -0.985 8.633 1.00 0.61 H
653
+ ATOM 483 HD1 TYR A 32 -5.459 0.417 7.719 1.00 2.04 H
654
+ ATOM 484 HD2 TYR A 32 -5.436 -3.822 7.020 1.00 2.13 H
655
+ ATOM 485 HE1 TYR A 32 -7.789 0.543 6.887 1.00 2.06 H
656
+ ATOM 486 HE2 TYR A 32 -7.766 -3.695 6.189 1.00 2.19 H
657
+ ATOM 487 HH TYR A 32 -9.195 -1.357 5.069 1.00 1.14 H
658
+ ATOM 488 N CYS A 33 -2.478 -3.939 6.039 1.00 0.36 N
659
+ ATOM 489 CA CYS A 33 -2.641 -5.122 5.139 1.00 0.33 C
660
+ ATOM 490 C CYS A 33 -3.506 -6.172 5.844 1.00 0.37 C
661
+ ATOM 491 O CYS A 33 -3.100 -6.756 6.833 1.00 0.54 O
662
+ ATOM 492 CB CYS A 33 -1.226 -5.661 4.907 1.00 0.36 C
663
+ ATOM 493 SG CYS A 33 -0.307 -4.541 3.821 1.00 0.70 S
664
+ ATOM 494 H CYS A 33 -1.933 -4.016 6.851 1.00 0.48 H
665
+ ATOM 495 HA CYS A 33 -3.091 -4.829 4.200 1.00 0.32 H
666
+ ATOM 496 HB2 CYS A 33 -0.713 -5.742 5.854 1.00 0.63 H
667
+ ATOM 497 HB3 CYS A 33 -1.285 -6.637 4.448 1.00 0.74 H
668
+ ATOM 498 N SER A 34 -4.697 -6.406 5.353 1.00 0.35 N
669
+ ATOM 499 CA SER A 34 -5.596 -7.408 6.004 1.00 0.38 C
670
+ ATOM 500 C SER A 34 -6.078 -8.447 4.983 1.00 0.49 C
671
+ ATOM 501 O SER A 34 -6.058 -8.214 3.788 1.00 1.08 O
672
+ ATOM 502 CB SER A 34 -6.770 -6.586 6.541 1.00 0.51 C
673
+ ATOM 503 OG SER A 34 -7.164 -7.103 7.806 1.00 0.73 O
674
+ ATOM 504 H SER A 34 -5.004 -5.916 4.561 1.00 0.43 H
675
+ ATOM 505 HA SER A 34 -5.086 -7.895 6.820 1.00 0.46 H
676
+ ATOM 506 HB2 SER A 34 -6.471 -5.556 6.658 1.00 0.57 H
677
+ ATOM 507 HB3 SER A 34 -7.597 -6.642 5.845 1.00 0.61 H
678
+ ATOM 508 HG SER A 34 -7.848 -7.760 7.658 1.00 1.00 H
679
+ ATOM 509 N GLY A 35 -6.510 -9.596 5.451 1.00 0.73 N
680
+ ATOM 510 CA GLY A 35 -6.996 -10.662 4.523 1.00 0.81 C
681
+ ATOM 511 C GLY A 35 -5.842 -11.133 3.633 1.00 0.86 C
682
+ ATOM 512 O GLY A 35 -4.906 -11.758 4.097 1.00 1.61 O
683
+ ATOM 513 H GLY A 35 -6.513 -9.757 6.419 1.00 1.21 H
684
+ ATOM 514 HA2 GLY A 35 -7.372 -11.495 5.098 1.00 1.02 H
685
+ ATOM 515 HA3 GLY A 35 -7.786 -10.266 3.902 1.00 1.14 H
686
+ ATOM 516 N GLY A 36 -5.903 -10.830 2.359 1.00 1.27 N
687
+ ATOM 517 CA GLY A 36 -4.812 -11.248 1.426 1.00 1.69 C
688
+ ATOM 518 C GLY A 36 -4.482 -10.092 0.477 1.00 0.99 C
689
+ ATOM 519 O GLY A 36 -4.351 -10.283 -0.718 1.00 1.02 O
690
+ ATOM 520 H GLY A 36 -6.667 -10.321 2.015 1.00 1.84 H
691
+ ATOM 521 HA2 GLY A 36 -3.931 -11.512 1.994 1.00 2.28 H
692
+ ATOM 522 HA3 GLY A 36 -5.139 -12.099 0.850 1.00 2.22 H
693
+ ATOM 523 N GLY A 37 -4.351 -8.895 0.998 1.00 0.70 N
694
+ ATOM 524 CA GLY A 37 -4.036 -7.725 0.126 1.00 0.62 C
695
+ ATOM 525 C GLY A 37 -3.833 -6.469 0.981 1.00 0.48 C
696
+ ATOM 526 O GLY A 37 -4.448 -6.308 2.019 1.00 1.04 O
697
+ ATOM 527 H GLY A 37 -4.465 -8.766 1.964 1.00 1.00 H
698
+ ATOM 528 HA2 GLY A 37 -3.136 -7.928 -0.435 1.00 1.15 H
699
+ ATOM 529 HA3 GLY A 37 -4.853 -7.560 -0.558 1.00 1.05 H
700
+ ATOM 530 N MET A 38 -2.979 -5.574 0.543 1.00 0.44 N
701
+ ATOM 531 CA MET A 38 -2.733 -4.317 1.318 1.00 0.50 C
702
+ ATOM 532 C MET A 38 -3.870 -3.319 1.074 1.00 0.41 C
703
+ ATOM 533 O MET A 38 -4.445 -3.269 0.002 1.00 0.53 O
704
+ ATOM 534 CB MET A 38 -1.406 -3.767 0.784 1.00 0.92 C
705
+ ATOM 535 CG MET A 38 -1.117 -2.395 1.408 1.00 1.70 C
706
+ ATOM 536 SD MET A 38 0.673 -2.165 1.559 1.00 2.64 S
707
+ ATOM 537 CE MET A 38 0.772 -0.526 0.798 1.00 3.30 C
708
+ ATOM 538 H MET A 38 -2.504 -5.728 -0.301 1.00 0.89 H
709
+ ATOM 539 HA MET A 38 -2.644 -4.537 2.370 1.00 0.64 H
710
+ ATOM 540 HB2 MET A 38 -0.609 -4.451 1.033 1.00 1.04 H
711
+ ATOM 541 HB3 MET A 38 -1.469 -3.665 -0.288 1.00 1.00 H
712
+ ATOM 542 HG2 MET A 38 -1.529 -1.620 0.779 1.00 2.08 H
713
+ ATOM 543 HG3 MET A 38 -1.571 -2.342 2.387 1.00 2.02 H
714
+ ATOM 544 HE1 MET A 38 1.389 0.117 1.410 1.00 3.71 H
715
+ ATOM 545 HE2 MET A 38 -0.216 -0.102 0.718 1.00 3.51 H
716
+ ATOM 546 HE3 MET A 38 1.205 -0.614 -0.189 1.00 3.72 H
717
+ ATOM 547 N TYR A 39 -4.195 -2.527 2.065 1.00 0.37 N
718
+ ATOM 548 CA TYR A 39 -5.295 -1.530 1.903 1.00 0.32 C
719
+ ATOM 549 C TYR A 39 -4.777 -0.113 2.165 1.00 0.35 C
720
+ ATOM 550 O TYR A 39 -4.115 0.142 3.154 1.00 0.49 O
721
+ ATOM 551 CB TYR A 39 -6.347 -1.914 2.949 1.00 0.35 C
722
+ ATOM 552 CG TYR A 39 -6.914 -3.279 2.631 1.00 0.32 C
723
+ ATOM 553 CD1 TYR A 39 -7.510 -3.519 1.387 1.00 1.23 C
724
+ ATOM 554 CD2 TYR A 39 -6.842 -4.304 3.580 1.00 1.24 C
725
+ ATOM 555 CE1 TYR A 39 -8.036 -4.782 1.095 1.00 1.22 C
726
+ ATOM 556 CE2 TYR A 39 -7.368 -5.567 3.287 1.00 1.28 C
727
+ ATOM 557 CZ TYR A 39 -7.964 -5.807 2.044 1.00 0.43 C
728
+ ATOM 558 OH TYR A 39 -8.481 -7.054 1.756 1.00 0.54 O
729
+ ATOM 559 H TYR A 39 -3.715 -2.589 2.918 1.00 0.51 H
730
+ ATOM 560 HA TYR A 39 -5.721 -1.597 0.914 1.00 0.31 H
731
+ ATOM 561 HB2 TYR A 39 -5.890 -1.933 3.927 1.00 0.41 H
732
+ ATOM 562 HB3 TYR A 39 -7.144 -1.185 2.941 1.00 0.41 H
733
+ ATOM 563 HD1 TYR A 39 -7.563 -2.729 0.655 1.00 2.13 H
734
+ ATOM 564 HD2 TYR A 39 -6.379 -4.122 4.539 1.00 2.12 H
735
+ ATOM 565 HE1 TYR A 39 -8.494 -4.966 0.135 1.00 2.10 H
736
+ ATOM 566 HE2 TYR A 39 -7.313 -6.356 4.020 1.00 2.19 H
737
+ ATOM 567 HH TYR A 39 -9.392 -7.076 2.058 1.00 1.00 H
738
+ ATOM 568 N CYS A 40 -5.085 0.808 1.287 1.00 0.34 N
739
+ ATOM 569 CA CYS A 40 -4.631 2.219 1.477 1.00 0.42 C
740
+ ATOM 570 C CYS A 40 -5.750 3.040 2.128 1.00 0.45 C
741
+ ATOM 571 O CYS A 40 -6.884 2.603 2.208 1.00 0.58 O
742
+ ATOM 572 CB CYS A 40 -4.332 2.743 0.069 1.00 0.40 C
743
+ ATOM 573 SG CYS A 40 -3.018 1.753 -0.687 1.00 0.87 S
744
+ ATOM 574 H CYS A 40 -5.628 0.573 0.504 1.00 0.39 H
745
+ ATOM 575 HA CYS A 40 -3.738 2.251 2.081 1.00 0.57 H
746
+ ATOM 576 HB2 CYS A 40 -5.224 2.676 -0.535 1.00 0.46 H
747
+ ATOM 577 HB3 CYS A 40 -4.016 3.774 0.130 1.00 0.53 H
748
+ ATOM 578 N ASN A 41 -5.442 4.225 2.591 1.00 0.57 N
749
+ ATOM 579 CA ASN A 41 -6.489 5.079 3.237 1.00 0.70 C
750
+ ATOM 580 C ASN A 41 -7.429 5.679 2.179 1.00 0.66 C
751
+ ATOM 581 O ASN A 41 -8.582 5.910 2.507 1.00 1.31 O
752
+ ATOM 582 CB ASN A 41 -5.715 6.184 3.965 1.00 0.88 C
753
+ ATOM 583 CG ASN A 41 -5.124 5.627 5.263 1.00 1.12 C
754
+ ATOM 584 OD1 ASN A 41 -3.957 5.292 5.316 1.00 1.59 O
755
+ ATOM 585 ND2 ASN A 41 -5.884 5.510 6.319 1.00 1.62 N
756
+ ATOM 586 OXT ASN A 41 -6.985 5.895 1.061 1.00 1.22 O
757
+ ATOM 587 H ASN A 41 -4.522 4.555 2.512 1.00 0.69 H
758
+ ATOM 588 HA ASN A 41 -7.054 4.498 3.951 1.00 0.83 H
759
+ ATOM 589 HB2 ASN A 41 -4.918 6.543 3.330 1.00 0.97 H
760
+ ATOM 590 HB3 ASN A 41 -6.385 6.998 4.198 1.00 1.00 H
761
+ ATOM 591 HD21 ASN A 41 -6.826 5.778 6.277 1.00 2.10 H
762
+ ATOM 592 HD22 ASN A 41 -5.512 5.155 7.153 1.00 1.84 H
763
+ TER 593 ASN A 41
764
+ MASTER 123 0 0 2 3 0 0 6 308 1 0 4
765
+ END
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