hydrogen_bondifier 0.0.2

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  1. data/.gitignore +3 -0
  2. data/History +9 -0
  3. data/LICENSE +23 -0
  4. data/README.rdoc +67 -0
  5. data/Rakefile +54 -0
  6. data/VERSION +1 -0
  7. data/bin/hydrogen_bondifier.rb +159 -0
  8. data/lib/hydrogen_bondifier/utils.rb +39 -0
  9. data/lib/pymol/connections.rb +55 -0
  10. data/lib/pymol/hydrogen_bonds.rb +157 -0
  11. data/lib/pymol/orientation.rb +23 -0
  12. data/lib/pymol/surface.rb +35 -0
  13. data/lib/pymol.rb +93 -0
  14. data/reference/all_connections.py +24 -0
  15. data/reference/campbell_find_hb.py +18 -0
  16. data/reference/list_hbonds.py +47 -0
  17. data/reference/test_pymol.rb +125 -0
  18. data/spec/pymol/connections_spec.rb +25 -0
  19. data/spec/pymol/hydrogen_bonds_spec.rb +38 -0
  20. data/spec/pymol/surface_spec.rb +47 -0
  21. data/spec/pymol_spec.rb +41 -0
  22. data/spec/scripts/confirm_angle_and_h_dist.rb +126 -0
  23. data/spec/scripts/confirm_distances.rb +83 -0
  24. data/spec/scripts/mins.rb +9 -0
  25. data/spec/scripts/obj_ranges.rb +22 -0
  26. data/spec/scripts/pdb_ranges.rb +30 -0
  27. data/spec/spec_helper.rb +6 -0
  28. data/spec/testfiles/1YQS.pdb +6655 -0
  29. data/spec/testfiles/1YQS_h_added.pdb +7924 -0
  30. data/spec/testfiles/2ERK_Hbond.out +302 -0
  31. data/spec/testfiles/2pERK2_HBOND.out +303 -0
  32. data/spec/testfiles/2pERK2_Hadded.pdb +5767 -0
  33. data/spec/testfiles/2pERK2_dis-surf.txt +330 -0
  34. data/spec/testfiles/little.pdb +210 -0
  35. data/validation/jtp_vs_insight_angles.png +0 -0
  36. data/validation/jtp_vs_insight_distances.png +0 -0
  37. data/validation/jtp_vs_insight_surface_distances.png +0 -0
  38. data/validation/jtp_vs_insight_surface_distances_aa_geometric.png +0 -0
  39. data/validation/jtp_vs_insight_surface_distances_center_of_grav.png +0 -0
  40. data/validation/jtp_vs_insight_surface_distances_closest_atom.png +0 -0
  41. metadata +113 -0
data/spec/testfiles/2ERK_Hbond.out ADDED
@@ -0,0 +1,302 @@
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+ Finding intermodel H-bonds
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+ Finding intramodel H-bonds
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+ Constraints relaxed by 0.4 angstroms and 20 degrees
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+ Models used:
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+ #0 2ERK2.pdb
6
+
7
+ H-bonds (donor, acceptor, D..A dist, D-H..A dist):
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+ #0:12@N #0:15@O 2.865 2.009
9
+ #0:15@N #0:12@O 2.935 2.091
10
+ #0:17@N #0:10@O 2.892 2.018
11
+ #0:19@N #0:17@O 2.860 2.205
12
+ #0:22@NE #0:42@OD1 2.797 1.904
13
+ #0:22@NH2 #0:42@OD1 3.481 2.815
14
+ #0:22@NH2 #0:42@OD2 2.981 2.226
15
+ #0:24@N #0:41@O 3.076 2.189
16
+ #0:27@N #0:39@O 2.992 2.253
17
+ #0:29@N #0:37@O 2.768 1.870
18
+ #0:32@N #0:35@O 2.692 1.858
19
+ #0:37@N #0:30@O 2.670 1.814
20
+ #0:38@N #0:51@O 2.829 1.923
21
+ #0:39@N #0:27@O 2.851 1.966
22
+ #0:39@OG #0:27@O 3.491 2.584
23
+ #0:40@N #0:49@O 2.935 2.088
24
+ #0:41@N #0:24@O 2.657 1.747
25
+ #0:42@N #0:47@O 2.783 1.922
26
+ #0:43@N #0:22@O 2.819 1.919
27
+ #0:43@ND2 #0:21@O 3.621 3.103
28
+ #0:43@ND2 #0:22@O 2.930 2.087
29
+ #0:43@ND2 #0:24@OG1 2.998 2.154
30
+ #0:44@N #0:42@OD1 2.984 2.133
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+ #0:45@N #0:42@OD1 3.409 2.523
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+ #0:45@ND2 #0:42@OD2 2.838 2.090
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+ #0:46@N #0:42@O 2.707 2.057
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+ #0:46@NZ #0:44@O 3.207 2.490
35
+ #0:48@NH1 #0:25@O 3.175 2.349
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+ #0:48@NH2 #0:25@O 3.179 2.354
37
+ #0:48@NH2 #0:39@OG 2.726 1.886
38
+ #0:49@N #0:40@O 2.812 1.935
39
+ #0:50@N #0:103@O 2.820 1.927
40
+ #0:51@N #0:38@O 2.618 1.723
41
+ #0:52@N #0:101@O 2.996 2.114
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+ #0:52@NZ #0:69@OE1 3.395 2.563
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+ #0:53@N #0:36@O 3.026 2.139
44
+ #0:53@NZ #0:16@O 2.615 1.707
45
+ #0:54@N #0:99@O 2.720 1.877
46
+ #0:55@N #0:34@O 3.139 2.312
47
+ #0:59@N #0:56@O 3.191 2.318
48
+ #0:60@NE2 #0:64@OE1 3.319 2.500
49
+ #0:60@NE2 #0:336@O 2.560 1.734
50
+ #0:63@N #0:59@O 3.331 2.510
51
+ #0:63@SG #0:56@O 3.066 1.941
52
+ #0:63@SG #0:59@O 3.171 2.350
53
+ #0:64@N #0:60@O 2.950 2.096
54
+ #0:64@NE2 #0:334@OD1 3.121 2.503
55
+ #0:64@NE2 #0:335@OD1 3.101 2.263
56
+ #0:65@N #0:61@O 3.044 2.177
57
+ #0:66@N #0:62@O 2.932 2.144
58
+ #0:67@N #0:63@O 2.938 2.059
59
+ #0:68@N #0:64@O 3.048 2.177
60
+ #0:68@NE #0:334@OD2 3.027 2.328
61
+ #0:68@NH1 #0:183@O3P.1 2.636 1.822
62
+ #0:68@NH2 #0:183@O1P 3.284 2.376
63
+ #0:68@NH2 #0:183@O3P.1 3.390 2.803
64
+ #0:69@N #0:65@O 3.180 2.273
65
+ #0:70@N #0:66@O 3.090 2.215
66
+ #0:71@N #0:67@O 2.941 2.034
67
+ #0:72@N #0:68@O 2.947 2.052
68
+ #0:73@N #0:69@O 3.003 2.137
69
+ #0:74@N #0:70@O 2.923 2.158
70
+ #0:75@N #0:71@O 3.310 2.569
71
+ #0:75@N #0:72@O 3.028 2.287
72
+ #0:75@NH1 #0:325@O 3.233 2.409
73
+ #0:76@N #0:72@O 3.008 2.117
74
+ #0:77@NE #0:75@O 3.168 2.434
75
+ #0:79@N #0:79@OE1 2.963 2.157
76
+ #0:80@ND2 #0:161@O 3.203 2.368
77
+ #0:81@N #0:78@O 3.267 2.457
78
+ #0:82@N #0:163@O 2.826 1.919
79
+ #0:85@N #0:102@O 2.682 1.818
80
+ #0:85@ND2 #0:104@OD1 2.933 2.024
81
+ #0:86@N #0:102@O 3.403 2.601
82
+ #0:87@N #0:86@OD1 2.807 2.107
83
+ #0:88@N #0:100@O 2.831 1.948
84
+ #0:89@NE #0:349@OG1 2.871 1.966
85
+ #0:89@NH1 #0:90@O 2.906 2.024
86
+ #0:96@N #0:92@O 3.198 2.522
87
+ #0:96@N #0:93@O 3.201 2.487
88
+ #0:97@NZ #0:94@O 3.008 2.229
89
+ #0:99@N #0:54@O 2.826 2.014
90
+ #0:100@N #0:88@O 2.823 1.939
91
+ #0:101@N #0:52@O 3.006 2.129
92
+ #0:102@N #0:86@O 2.913 2.012
93
+ #0:103@N #0:50@O 2.778 1.871
94
+ #0:103@NE2 #0:83@O 3.048 2.208
95
+ #0:108@N #0:155@O 2.920 2.014
96
+ #0:110@N #0:153@O 2.961 2.112
97
+ #0:112@N #0:109@OD1 2.904 2.007
98
+ #0:113@N #0:109@O 2.999 2.140
99
+ #0:114@N #0:110@O 2.981 2.079
100
+ #0:115@N #0:112@O 3.240 2.486
101
+ #0:116@N #0:113@O 2.914 2.055
102
+ #0:117@N #0:113@O 2.727 2.027
103
+ #0:117@NE2 #0:118@O 3.103 2.325
104
+ #0:123@N #0:120@O 2.956 2.311
105
+ #0:123@N #0:120@OG 3.348 2.525
106
+ #0:124@N #0:120@O 3.158 2.264
107
+ #0:125@N #0:121@O 3.021 2.145
108
+ #0:126@N #0:122@O 3.129 2.289
109
+ #0:127@N #0:123@O 2.813 1.951
110
+ #0:128@N #0:124@O 2.926 2.073
111
+ #0:129@N #0:125@O 3.077 2.221
112
+ #0:130@N #0:126@O 3.226 2.387
113
+ #0:130@NE2 #0:126@O 3.425 2.610
114
+ #0:130@NE2 #0:159@O 2.992 2.090
115
+ #0:131@N #0:127@O 3.087 2.217
116
+ #0:132@N #0:128@O 3.092 2.193
117
+ #0:133@N #0:129@O 2.845 2.014
118
+ #0:133@NE #0:319@O 3.041 2.246
119
+ #0:133@NH1 #0:79@OE1 3.241 2.401
120
+ #0:133@NH1 #0:80@OD1 2.770 1.910
121
+ #0:133@NH2 #0:79@OE1 3.440 2.663
122
+ #0:133@NH2 #0:319@O 2.946 2.141
123
+ #0:134@N #0:130@O 3.027 2.194
124
+ #0:135@N #0:131@O 2.726 1.965
125
+ #0:136@N #0:132@O 2.830 2.043
126
+ #0:138@N #0:134@O 3.203 2.312
127
+ #0:139@N #0:135@O 2.931 2.036
128
+ #0:139@NE2 #0:208@OD2 2.799 1.897
129
+ #0:140@N #0:136@O 2.891 2.080
130
+ #0:140@OG #0:137@O 2.685 1.833
131
+ #0:141@N #0:137@O 3.167 2.497
132
+ #0:141@N #0:138@O 3.215 2.462
133
+ #0:142@N #0:139@O 2.881 2.045
134
+ #0:142@ND2 #0:327@O 2.960 2.051
135
+ #0:143@N #0:138@O 3.192 2.366
136
+ #0:144@N #0:170@O 2.736 1.834
137
+ #0:145@N #0:208@OD2 3.136 2.338
138
+ #0:145@NE2 #0:164@O 2.997 2.139
139
+ #0:146@N #0:208@OD1 2.998 2.161
140
+ #0:146@NE #0:203@OH 3.417 2.724
141
+ #0:146@NH1 #0:168@O 2.887 2.045
142
+ #0:146@NH1 #0:183@O3P.1 2.933 2.066
143
+ #0:146@NH2 #0:183@O2P.1 2.628 1.900
144
+ #0:146@NH2 #0:183@O3P.1 3.247 2.492
145
+ #0:146@NH2 #0:203@OH 2.864 2.039
146
+ #0:149@NZ #0:188@OG1 2.773 1.962
147
+ #0:152@N #0:149@O 3.008 2.240
148
+ #0:152@ND2 #0:147@O 2.856 2.051
149
+ #0:152@ND2 #0:147@OD2 3.556 2.905
150
+ #0:153@N #0:150@O 3.046 2.232
151
+ #0:154@N #0:162@O 2.843 2.074
152
+ #0:155@N #0:108@O 2.706 1.835
153
+ #0:156@N #0:160@O 3.170 2.331
154
+ #0:156@ND2 #0:160@OD2 3.072 2.202
155
+ #0:158@N #0:156@OD1 2.988 2.145
156
+ #0:158@OG1 #0:156@OD1 3.308 2.769
157
+ #0:160@N #0:156@OD1 2.910 2.092
158
+ #0:161@N #0:130@OE1 2.882 2.004
159
+ #0:162@N #0:154@O 2.879 2.020
160
+ #0:162@NZ #0:79@O 3.375 2.762
161
+ #0:163@N #0:80@O 2.895 1.993
162
+ #0:164@N #0:152@O 3.149 2.259
163
+ #0:166@N #0:69@OE2 3.043 2.243
164
+ #0:169@N #0:166@O 3.103 2.298
165
+ #0:170@N #0:144@O 2.945 2.112
166
+ #0:170@NE #0:183@O2P.1 2.864 2.108
167
+ #0:170@NH1 #0:171@O 2.907 2.034
168
+ #0:170@NH1 #0:332@OE1 3.337 2.727
169
+ #0:170@NH2 #0:183@O2P.1 3.073 2.393
170
+ #0:172@N #0:142@O 2.807 1.900
171
+ #0:173@N #0:332@OE2 2.872 1.976
172
+ #0:175@N #0:173@OD1 3.445 2.553
173
+ #0:176@N #0:173@O 2.944 2.067
174
+ #0:178@NE2 #0:332@OE1 2.645 1.859
175
+ #0:180@N #0:201@O 3.132 2.312
176
+ #0:181@N #0:178@O 2.717 1.846
177
+ #0:182@N #0:201@O 3.374 2.630
178
+ #0:183@N #0:183@O2P.1 2.786 1.913
179
+ #0:189@NE #0:185@O1P.1 2.883 2.069
180
+ #0:189@NH1 #0:228@O 3.247 2.408
181
+ #0:189@NH2 #0:185@O1P.1 3.410 2.763
182
+ #0:189@NH2 #0:185@O2P.1 2.845 2.113
183
+ #0:190@NE1 #0:228@O 2.901 2.194
184
+ #0:191@N #0:188@O 2.904 2.072
185
+ #0:192@N #0:189@O 2.962 2.095
186
+ #0:192@NH1 #0:186@O 3.444 2.549
187
+ #0:192@NH2 #0:185@O1P.1 2.482 1.739
188
+ #0:195@N #0:195@OE1 2.821 1.962
189
+ #0:196@N #0:193@O 3.165 2.345
190
+ #0:197@N #0:194@O 3.075 2.237
191
+ #0:198@N #0:194@O 3.224 2.329
192
+ #0:202@N #0:199@O 3.117 2.266
193
+ #0:205@NZ #0:139@O 3.070 2.359
194
+ #0:206@OG #0:195@OE2 3.455 2.775
195
+ #0:207@N #0:204@O 3.209 2.309
196
+ #0:208@N #0:205@O 3.074 2.214
197
+ #0:210@N #0:206@O 3.206 2.331
198
+ #0:211@N #0:207@O 3.205 2.312
199
+ #0:211@OG #0:148@O 3.555 3.004
200
+ #0:212@N #0:208@O 2.951 2.098
201
+ #0:213@N #0:209@O 2.921 2.130
202
+ #0:214@N #0:210@O 2.929 2.095
203
+ #0:214@SG #0:190@O 3.841 2.731
204
+ #0:215@N #0:211@O 3.046 2.280
205
+ #0:216@N #0:212@O 2.899 2.114
206
+ #0:217@N #0:213@O 3.010 2.103
207
+ #0:218@N #0:214@O 3.162 2.356
208
+ #0:219@N #0:215@O 2.875 2.081
209
+ #0:220@N #0:216@O 3.048 2.295
210
+ #0:220@N #0:217@O 3.200 2.537
211
+ #0:221@N #0:217@O 3.175 2.428
212
+ #0:221@OG #0:223@O 3.332 2.785
213
+ #0:222@N #0:218@O 2.780 2.084
214
+ #0:222@ND2 #0:114@O 2.975 2.189
215
+ #0:222@ND2 #0:117@O 2.493 1.676
216
+ #0:228@N #0:226@O 2.921 2.147
217
+ #0:228@N #0:234@OE1 2.982 2.345
218
+ #0:229@N #0:233@OD2 2.915 2.042
219
+ #0:234@N #0:230@O 2.705 1.847
220
+ #0:234@NE2 #0:226@O 3.110 2.316
221
+ #0:236@N #0:232@O 3.018 2.189
222
+ #0:237@N #0:233@O 2.765 1.930
223
+ #0:238@N #0:234@O 3.144 2.346
224
+ #0:239@N #0:235@O 3.017 2.147
225
+ #0:240@N #0:236@O 2.842 2.165
226
+ #0:241@N #0:238@O 3.418 2.627
227
+ #0:242@N #0:238@O 2.916 2.033
228
+ #0:244@N #0:268@O 3.007 2.172
229
+ #0:249@N #0:246@O 3.109 2.292
230
+ #0:250@N #0:246@O 3.238 2.341
231
+ #0:251@N #0:247@O 3.207 2.338
232
+ #0:252@SG #0:248@O 2.878 1.801
233
+ #0:253@N #0:250@O 3.204 2.373
234
+ #0:259@N #0:255@O 3.029 2.127
235
+ #0:259@NE #0:250@O 2.860 2.023
236
+ #0:259@NH2 #0:251@O 3.035 2.180
237
+ #0:260@N #0:256@O 2.924 2.140
238
+ #0:261@N #0:257@O 2.915 2.064
239
+ #0:262@N #0:258@O 3.151 2.253
240
+ #0:263@N #0:259@O 3.197 2.399
241
+ #0:264@N #0:260@O 2.947 2.109
242
+ #0:268@N #0:244@OG 3.248 2.463
243
+ #0:270@NZ #0:289@OD1 3.238 2.411
244
+ #0:271@N #0:241@O 2.831 2.069
245
+ #0:273@NE1 #0:289@OD1 2.850 2.034
246
+ #0:275@N #0:272@O 2.931 2.090
247
+ #0:276@N #0:273@O 3.020 2.369
248
+ #0:277@N #0:273@O 2.855 2.024
249
+ #0:279@ND2 #0:220@O 3.692 2.814
250
+ #0:283@N #0:281@OD1 2.771 1.958
251
+ #0:283@NZ #0:312@OE2 2.760 2.070
252
+ #0:285@N #0:281@O 3.166 2.365
253
+ #0:286@N #0:282@O 3.120 2.417
254
+ #0:286@N #0:283@O 3.074 2.423
255
+ #0:287@N #0:283@O 2.974 2.064
256
+ #0:288@N #0:284@O 2.878 2.094
257
+ #0:289@N #0:285@O 3.042 2.210
258
+ #0:290@N #0:286@O 2.965 2.111
259
+ #0:291@N #0:287@O 2.969 2.279
260
+ #0:291@N #0:288@O 3.035 2.351
261
+ #0:292@N #0:288@O 2.903 2.057
262
+ #0:293@OG1 #0:289@O 3.308 2.496
263
+ #0:298@N #0:295@O 3.124 2.454
264
+ #0:299@NE #0:206@O 3.435 2.626
265
+ #0:299@NH1 #0:195@OE1 3.416 2.657
266
+ #0:299@NH1 #0:293@O 2.666 1.802
267
+ #0:299@NH2 #0:195@OE1 3.045 2.162
268
+ #0:299@NH2 #0:206@O 3.265 2.409
269
+ #0:300@N #0:290@O 3.141 2.233
270
+ #0:304@N #0:301@O 2.813 2.172
271
+ #0:305@N #0:301@O 2.785 1.922
272
+ #0:306@N #0:302@O 3.169 2.393
273
+ #0:308@N #0:305@O 3.386 2.554
274
+ #0:308@NE2 #0:286@OD2 2.888 2.026
275
+ #0:311@N #0:308@O 3.160 2.340
276
+ #0:312@N #0:309@O 3.042 2.157
277
+ #0:314@N #0:311@O 2.861 1.991
278
+ #0:315@N #0:311@O 2.786 1.899
279
+ #0:316@N #0:320@OE2 2.910 2.025
280
+ #0:319@N #0:316@O 2.844 1.992
281
+ #0:323@N #0:140@OG 2.787 1.885
282
+ #0:327@N #0:141@O 3.030 2.172
283
+ #0:328@NZ #0:173@OD1 3.557 2.888
284
+ #0:331@N #0:328@O 3.173 2.315
285
+ #0:332@N #0:329@O 2.797 1.967
286
+ #0:336@N #0:334@O 2.699 1.889
287
+ #0:338@NZ #0:339@OE2 2.791 1.912
288
+ #0:341@N #0:337@O 3.102 2.215
289
+ #0:342@N #0:338@O 2.956 2.159
290
+ #0:342@NZ #0:93@O 3.368 2.716
291
+ #0:342@NZ #0:96@O 2.990 2.376
292
+ #0:343@N #0:339@O 3.351 2.539
293
+ #0:344@N #0:340@O 3.075 2.256
294
+ #0:345@N #0:341@O 2.923 2.048
295
+ #0:346@N #0:342@O 2.894 2.128
296
+ #0:347@N #0:343@O 2.999 2.191
297
+ #0:348@N #0:344@O 2.919 2.032
298
+ #0:349@N #0:345@O 3.274 2.488
299
+ #0:350@N #0:347@O 3.300 2.512
300
+ #0:352@N #0:349@O 2.959 2.080
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+ #0:353@N #0:350@O 2.882 2.015
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+ #0:356@N #0:353@O 3.046 2.154
data/spec/testfiles/2pERK2_HBOND.out ADDED
@@ -0,0 +1,303 @@
1
+ HBond Monitors:
2
+ (y/n indicates whether criteria specified have been met)
3
+
4
+ Donor Acceptor Distance Angle OK
5
+ ERK2:17:HN ERK2:10:O 1.91 159.13 y
6
+ ERK2:12:HN ERK2:15:O 1.90 154.76 y
7
+ ERK2:15:HN ERK2:12:O 1.98 152.29 y
8
+ ERK2:53:HZ3 ERK2:16:O 1.85 128.01 y
9
+ ERK2:19:HN ERK2:17:O 2.13 125.81 y
10
+ ERK2:18:HN ERK2:100:OH 2.22 136.25 y
11
+ ERK2:22:HE ERK2:42:OD1 1.79 165.56 y
12
+ ERK2:22:HH21 ERK2:42:OD2 2.13 138.00 y
13
+ ERK2:43:HN ERK2:22:O 1.80 168.92 y
14
+ ERK2:43:HD22 ERK2:22:O 1.98 151.24 y
15
+ ERK2:24:HN ERK2:41:O 2.07 163.90 y
16
+ ERK2:43:HD21 ERK2:24:OG1 2.04 153.15 y
17
+ ERK2:41:HN ERK2:24:O 1.63 178.14 y
18
+ ERK2:48:HH12 ERK2:25:O 2.24 149.57 y
19
+ ERK2:48:HH22 ERK2:25:O 2.25 149.27 y
20
+ ERK2:27:HN ERK2:39:O 2.17 135.90 y
21
+ ERK2:39:HN ERK2:27:O 1.85 162.73 y
22
+ ERK2:29:HN ERK2:37:O 1.75 168.34 y
23
+ ERK2:37:HN ERK2:30:O 1.71 153.96 y
24
+ ERK2:32:HN ERK2:35:O 1.75 149.50 y
25
+ ERK2:55:HN ERK2:34:O 2.21 149.57 y
26
+ ERK2:53:HN ERK2:36:O 2.02 163.90 y
27
+ ERK2:38:HN ERK2:51:O 1.80 172.34 y
28
+ ERK2:51:HN ERK2:38:O 1.61 166.17 y
29
+ ERK2:48:HH21 ERK2:39:OG 1.78 151.37 y
30
+ ERK2:40:HN ERK2:49:O 1.98 152.99 y
31
+ ERK2:49:HN ERK2:40:O 1.82 159.95 y
32
+ ERK2:42:HN ERK2:47:O 1.81 155.46 y
33
+ ERK2:44:HN ERK2:42:OD1 2.02 153.81 y
34
+ ERK2:45:HN ERK2:42:OD1 2.41 164.03 y
35
+ ERK2:45:HD22 ERK2:42:OD2 2.00 136.27 y
36
+ ERK2:46:HN ERK2:42:O 1.99 124.58 y
37
+ ERK2:46:HZ1 ERK2:44:O 2.31 145.33 y
38
+ ERK2:50:HN ERK2:103:O 1.81 165.69 y
39
+ ERK2:103:HN ERK2:50:O 1.75 174.10 y
40
+ ERK2:52:HN ERK2:101:O 2.00 162.21 y
41
+ ERK2:52:HZ2 ERK2:69:OE1 2.46 150.65 y
42
+ ERK2:101:HN ERK2:52:O 2.02 160.46 y
43
+ ERK2:54:HN ERK2:99:O 1.77 151.23 y
44
+ ERK2:99:HN ERK2:54:O 1.91 145.82 y
45
+ ERK2:59:HN ERK2:56:O 2.20 159.63 y
46
+ ERK2:63:HN ERK2:59:O 2.41 148.85 y
47
+ ERK2:60:HE21 ERK2:64:OE1 2.40 148.51 y
48
+ ERK2:60:HE22 ERK2:336:O 1.63 147.30 y
49
+ ERK2:64:HN ERK2:60:O 1.99 154.50 y
50
+ ERK2:65:HN ERK2:61:O 2.07 157.79 y
51
+ ERK2:66:HN ERK2:62:O 2.05 142.34 y
52
+ ERK2:66:HG1 ERK2:62:O 1.79 148.24 y
53
+ ERK2:67:HN ERK2:63:O 1.95 160.80 y
54
+ ERK2:64:HE21 ERK2:335:OD1 2.15 152.24 y
55
+ ERK2:64:HE22 ERK2:334:OD1 2.44 122.56 y
56
+ ERK2:68:HN ERK2:64:O 2.06 158.85 y
57
+ ERK2:69:HN ERK2:65:O 2.15 174.66 y
58
+ ERK2:70:HN ERK2:66:O 2.10 160.17 y
59
+ ERK2:71:HN ERK2:67:O 1.91 174.64 y
60
+ ERK2:68:HE ERK2:334:OD2 2.25 131.25 y
61
+ ERK2:68:HH12 ERK2:183:O3P 1.72 145.49 y
62
+ ERK2:68:HH22 ERK2:183:O1P 2.26 174.56 y
63
+ ERK2:72:HN ERK2:68:O 1.94 166.55 y
64
+ ERK2:166:HN ERK2:69:OE2 2.14 144.65 y
65
+ ERK2:73:HN ERK2:69:O 2.03 157.48 y
66
+ ERK2:74:HN ERK2:70:O 2.07 138.96 y
67
+ ERK2:75:HN ERK2:71:O 2.48 137.19 y
68
+ ERK2:75:HN ERK2:72:O 2.20 136.25 y
69
+ ERK2:76:HN ERK2:72:O 2.00 165.23 y
70
+ ERK2:75:HH11 ERK2:325:O 2.31 148.27 y
71
+ ERK2:77:HE ERK2:75:O 2.35 135.78 y
72
+ ERK2:137:HH ERK2:77:N 2.33 144.21 y
73
+ ERK2:77:HN ERK2:137:OH 2.21 168.29 y
74
+ ERK2:324:HN ERK2:77:NH2 2.33 145.09 y
75
+ ERK2:77:HH22 ERK2:324:N 2.28 153.73 y
76
+ ERK2:81:HN ERK2:78:O 2.36 146.91 y
77
+ ERK2:79:HN ERK2:79:OE1 2.06 145.24 y
78
+ ERK2:133:HH12 ERK2:79:OE1 2.30 151.72 y
79
+ ERK2:133:HH11 ERK2:80:OD1 1.80 155.34 y
80
+ ERK2:80:HD22 ERK2:161:O 2.27 150.44 y
81
+ ERK2:163:HN ERK2:80:O 1.87 170.56 y
82
+ ERK2:82:HN ERK2:163:O 1.80 174.76 y
83
+ ERK2:103:HE22 ERK2:83:O 2.10 152.10 y
84
+ ERK2:85:HN ERK2:102:O 1.71 156.08 y
85
+ ERK2:85:HD21 ERK2:104:OD1 1.90 177.81 y
86
+ ERK2:87:HN ERK2:86:OD1 2.03 130.44 y
87
+ ERK2:102:HN ERK2:86:O 1.89 169.61 y
88
+ ERK2:88:HN ERK2:100:O 1.83 162.04 y
89
+ ERK2:100:HN ERK2:88:O 1.82 162.16 y
90
+ ERK2:89:HE ERK2:349:OG1 1.85 171.90 y
91
+ ERK2:89:HH11 ERK2:90:O 1.91 162.29 y
92
+ ERK2:89:HH21 ERK2:350:N 2.37 132.63 y
93
+ ERK2:92:HN ERK2:95:NE2 2.29 143.00 y
94
+ ERK2:95:HN ERK2:92:O 2.47 121.53 y
95
+ ERK2:96:HN ERK2:92:O 2.44 129.44 y
96
+ ERK2:96:HN ERK2:93:O 2.40 133.66 y
97
+ ERK2:94:HN ERK2:94:OE1 2.31 142.21 y
98
+ ERK2:97:HZ2 ERK2:94:O 2.13 141.63 y
99
+ ERK2:108:HN ERK2:155:O 1.89 173.22 y
100
+ ERK2:109:HN ERK2:108:OG1 1.90 130.46 y
101
+ ERK2:155:HN ERK2:108:O 1.72 158.02 y
102
+ ERK2:112:HN ERK2:109:OD1 1.89 167.50 y
103
+ ERK2:113:HN ERK2:109:O 2.03 155.61 y
104
+ ERK2:110:HN ERK2:153:O 2.00 153.52 y
105
+ ERK2:114:HN ERK2:110:O 1.96 170.45 y
106
+ ERK2:115:HN ERK2:112:O 2.40 138.62 y
107
+ ERK2:116:HN ERK2:113:O 1.94 155.65 y
108
+ ERK2:117:HN ERK2:113:O 1.95 130.01 y
109
+ ERK2:222:HD22 ERK2:114:O 2.10 141.29 y
110
+ ERK2:117:HE22 ERK2:118:O 2.23 141.63 y
111
+ ERK2:222:HD21 ERK2:117:O 1.58 145.29 y
112
+ ERK2:123:HN ERK2:120:OG 2.42 149.27 y
113
+ ERK2:123:ND1 ERK2:120:OG 2.84 NA y
114
+ ERK2:120:HG ERK2:123:ND1 2.10 126.80 y
115
+ ERK2:123:HN ERK2:120:O 2.24 125.14 y
116
+ ERK2:124:HN ERK2:120:O 2.15 166.91 y
117
+ ERK2:125:HN ERK2:121:O 2.03 159.97 y
118
+ ERK2:126:HN ERK2:122:O 2.18 151.95 y
119
+ ERK2:127:HN ERK2:123:O 1.84 155.99 y
120
+ ERK2:128:HN ERK2:124:O 1.96 154.11 y
121
+ ERK2:129:HN ERK2:125:O 2.11 155.34 y
122
+ ERK2:130:HN ERK2:126:O 2.28 151.85 y
123
+ ERK2:131:HN ERK2:127:O 2.11 158.45 y
124
+ ERK2:132:HN ERK2:128:O 2.08 168.43 y
125
+ ERK2:133:HN ERK2:129:O 1.91 149.22 y
126
+ ERK2:161:HN ERK2:130:OE1 1.89 160.55 y
127
+ ERK2:130:HE21 ERK2:159:O 1.97 169.49 y
128
+ ERK2:134:HN ERK2:130:O 2.09 150.36 y
129
+ ERK2:135:HN ERK2:131:O 1.87 137.80 y
130
+ ERK2:136:HN ERK2:132:O 1.95 141.89 y
131
+ ERK2:133:HE ERK2:319:O 2.15 143.90 y
132
+ ERK2:133:HH21 ERK2:319:O 2.04 145.60 y
133
+ ERK2:138:HN ERK2:134:O 2.20 165.41 y
134
+ ERK2:139:HN ERK2:135:O 1.92 166.69 y
135
+ ERK2:140:HN ERK2:136:O 1.98 145.90 y
136
+ ERK2:140:HG ERK2:137:O 1.71 156.13 y
137
+ ERK2:141:HN ERK2:137:O 2.42 128.60 y
138
+ ERK2:141:HN ERK2:138:O 2.37 138.43 y
139
+ ERK2:143:HN ERK2:138:O 2.26 149.55 y
140
+ ERK2:139:HE2 ERK2:208:OD2 1.78 170.57 y
141
+ ERK2:142:HN ERK2:139:O 1.94 150.48 y
142
+ ERK2:205:HZ3 ERK2:139:O 2.42 120.53 y
143
+ ERK2:323:HN ERK2:140:OG 1.77 170.31 y
144
+ ERK2:327:HN ERK2:141:O 2.06 155.72 y
145
+ ERK2:142:HD22 ERK2:327:O 1.93 177.56 y
146
+ ERK2:172:HN ERK2:142:O 1.78 174.62 y
147
+ ERK2:144:HN ERK2:170:O 1.72 170.07 y
148
+ ERK2:170:HN ERK2:144:O 2.01 150.08 y
149
+ ERK2:145:HN ERK2:208:OD2 2.24 144.60 y
150
+ ERK2:147:HN ERK2:145:ND1 2.30 143.86 y
151
+ ERK2:145:HE2 ERK2:164:O 2.03 155.48 y
152
+ ERK2:146:HN ERK2:208:OD1 2.06 151.01 y
153
+ ERK2:146:HH11 ERK2:168:O 1.96 147.66 y
154
+ ERK2:146:HH12 ERK2:183:O3P 1.95 157.83 y
155
+ ERK2:146:HH21 ERK2:203:OH 1.96 144.43 y
156
+ ERK2:146:HH22 ERK2:183:O2P 1.85 129.53 y
157
+ ERK2:146:HH22 ERK2:183:O3P 2.40 138.75 y
158
+ ERK2:152:HD22 ERK2:147:O 1.95 144.86 y
159
+ ERK2:152:HN ERK2:149:O 2.15 139.76 y
160
+ ERK2:153:HN ERK2:150:O 2.13 146.89 y
161
+ ERK2:164:HN ERK2:152:O 2.14 164.96 y
162
+ ERK2:154:HN ERK2:162:O 1.98 139.39 y
163
+ ERK2:162:HN ERK2:154:O 1.91 155.42 y
164
+ ERK2:156:HN ERK2:160:O 2.22 151.88 y
165
+ ERK2:158:HN ERK2:156:OD1 2.04 152.24 y
166
+ ERK2:160:HN ERK2:156:OD1 1.99 147.32 y
167
+ ERK2:156:HD21 ERK2:160:OD2 2.09 158.73 y
168
+ ERK2:169:HN ERK2:166:O 2.20 145.73 y
169
+ ERK2:170:HE ERK2:183:O2P 2.02 137.69 y
170
+ ERK2:170:HH11 ERK2:171:O 1.92 159.12 y
171
+ ERK2:170:HH21 ERK2:183:O2P 2.32 129.25 y
172
+ ERK2:173:HN ERK2:332:OE2 1.86 166.97 y
173
+ ERK2:175:HN ERK2:173:OD1 2.44 166.06 y
174
+ ERK2:329:HN ERK2:173:OD2 2.42 120.88 y
175
+ ERK2:176:HN ERK2:173:O 1.95 160.49 y
176
+ ERK2:178:HE2 ERK2:332:OE1 1.76 140.91 y
177
+ ERK2:178:HE2 ERK2:332:OE2 2.42 149.15 y
178
+ ERK2:181:HN ERK2:178:O 1.73 158.04 y
179
+ ERK2:180:HN ERK2:201:O 2.21 148.32 y
180
+ ERK2:183:HN ERK2:183:O2P 1.80 158.68 y
181
+ ERK2:203:HH ERK2:183:O 1.83 121.71 y
182
+ ERK2:186:HN ERK2:184:O 2.36 138.36 y
183
+ ERK2:189:HE ERK2:185:O1P 1.97 146.44 y
184
+ ERK2:192:HH22 ERK2:185:O1P 1.65 134.10 y
185
+ ERK2:189:HH21 ERK2:185:O2P 2.03 133.87 y
186
+ ERK2:192:HH11 ERK2:186:O 2.43 167.61 y
187
+ ERK2:191:HN ERK2:188:O 1.97 149.71 y
188
+ ERK2:189:HH11 ERK2:228:O 2.30 152.52 y
189
+ ERK2:192:HN ERK2:189:O 1.98 157.57 y
190
+ ERK2:190:HE1 ERK2:228:O 2.11 131.70 y
191
+ ERK2:211:HG ERK2:191:O 1.86 152.45 y
192
+ ERK2:196:HN ERK2:193:O 2.24 148.34 y
193
+ ERK2:197:HN ERK2:194:O 2.13 151.42 y
194
+ ERK2:198:HN ERK2:194:O 2.21 166.75 y
195
+ ERK2:195:HN ERK2:195:OE1 1.85 155.41 y
196
+ ERK2:299:HH22 ERK2:195:OE1 2.05 161.68 y
197
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198
+ ERK2:200:HN ERK2:198:O 2.42 142.57 y
199
+ ERK2:202:HN ERK2:199:O 2.16 154.26 y
200
+ ERK2:206:HN ERK2:204:OG1 2.43 166.21 y
201
+ ERK2:207:HN ERK2:204:O 2.19 169.72 y
202
+ ERK2:208:HN ERK2:205:O 2.10 156.15 y
203
+ ERK2:209:HN ERK2:206:O 2.30 123.00 y
204
+ ERK2:210:HN ERK2:206:O 2.22 160.22 y
205
+ ERK2:299:HH21 ERK2:206:O 2.29 156.82 y
206
+ ERK2:211:HN ERK2:207:O 2.20 166.32 y
207
+ ERK2:212:HN ERK2:208:O 1.99 154.19 y
208
+ ERK2:213:HN ERK2:209:O 2.03 142.78 y
209
+ ERK2:214:HN ERK2:210:O 1.99 150.31 y
210
+ ERK2:215:HN ERK2:211:O 2.19 139.61 y
211
+ ERK2:215:HN ERK2:212:O 2.48 121.37 y
212
+ ERK2:216:HN ERK2:212:O 2.02 141.91 y
213
+ ERK2:217:HN ERK2:213:O 1.98 174.15 y
214
+ ERK2:218:HN ERK2:214:O 2.26 146.04 y
215
+ ERK2:219:HN ERK2:215:O 1.98 143.08 y
216
+ ERK2:220:HN ERK2:216:O 2.20 137.95 y
217
+ ERK2:220:HN ERK2:217:O 2.46 128.00 y
218
+ ERK2:221:HN ERK2:217:O 2.34 137.58 y
219
+ ERK2:222:HN ERK2:218:O 2.01 129.82 y
220
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221
+ ERK2:234:HE21 ERK2:226:O 2.22 143.83 y
222
+ ERK2:228:HN ERK2:234:OE1 2.27 124.50 y
223
+ ERK2:229:HN ERK2:233:OD2 1.93 159.06 y
224
+ ERK2:233:HN ERK2:230:NE2 2.39 131.59 y
225
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226
+ ERK2:236:HN ERK2:232:O 2.08 149.62 y
227
+ ERK2:237:HN ERK2:233:O 1.83 149.88 y
228
+ ERK2:238:HN ERK2:234:O 2.25 144.56 y
229
+ ERK2:239:HN ERK2:235:O 2.03 158.67 y
230
+ ERK2:240:HN ERK2:236:O 2.09 128.03 y
231
+ ERK2:242:HN ERK2:238:O 1.92 162.17 y
232
+ ERK2:243:HN ERK2:239:O 2.13 122.71 y
233
+ ERK2:271:HN ERK2:241:O 1.98 138.19 y
234
+ ERK2:244:HN ERK2:268:O 2.07 150.70 y
235
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236
+ ERK2:246:HG ERK2:249:OD2 2.23 166.10 y
237
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238
+ ERK2:250:HN ERK2:246:O 2.22 167.88 y
239
+ ERK2:251:HN ERK2:247:O 2.23 158.80 y
240
+ ERK2:253:HN ERK2:250:O 2.27 150.40 y
241
+ ERK2:259:HE ERK2:250:O 1.92 150.67 y
242
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243
+ ERK2:259:HN ERK2:255:O 2.01 170.63 y
244
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245
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246
+ ERK2:262:HN ERK2:258:O 2.14 168.15 y
247
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248
+ ERK2:264:HN ERK2:260:O 2.00 150.92 y
249
+ ERK2:265:HN ERK2:263:O 2.33 121.84 y
250
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251
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252
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253
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254
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255
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256
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257
+ ERK2:285:HN ERK2:281:O 2.27 145.16 y
258
+ ERK2:286:HN ERK2:282:O 2.34 132.05 y
259
+ ERK2:286:HN ERK2:283:O 2.35 126.38 y
260
+ ERK2:287:HN ERK2:283:O 1.94 177.67 y
261
+ ERK2:288:HN ERK2:284:O 2.00 141.61 y
262
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263
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264
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265
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266
+ ERK2:291:HN ERK2:288:O 2.27 129.61 y
267
+ ERK2:292:HN ERK2:288:O 1.95 152.70 y
268
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269
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270
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271
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272
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273
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274
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275
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276
+ ERK2:306:HN ERK2:302:O 2.30 141.40 y
277
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278
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279
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280
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281
+ ERK2:312:HN ERK2:309:O 2.04 163.23 y
282
+ ERK2:314:HN ERK2:311:O 1.88 158.17 y
283
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284
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285
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286
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287
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288
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289
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290
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291
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292
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293
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294
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295
+ ERK2:345:HN ERK2:341:O 1.93 159.68 y
296
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297
+ ERK2:347:HN ERK2:343:O 2.09 145.75 y
298
+ ERK2:348:HN ERK2:344:O 1.92 163.59 y
299
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300
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301
+ ERK2:352:HN ERK2:349:O 1.97 161.09 y
302
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303
+ ERK2:356:HN ERK2:353:O 2.04 165.51 y