hydrogen_bondifier 0.0.2 → 0.0.3

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Files changed (30) hide show
  1. data/VERSION +1 -1
  2. data/bin/hydrogen_bondifier.rb +2 -2
  3. data/spec/pymol_spec.rb +0 -1
  4. metadata +33 -47
  5. data/.gitignore +0 -3
  6. data/History +0 -9
  7. data/Rakefile +0 -54
  8. data/lib/hydrogen_bondifier/utils.rb +0 -39
  9. data/lib/pymol.rb +0 -93
  10. data/lib/pymol/connections.rb +0 -55
  11. data/lib/pymol/hydrogen_bonds.rb +0 -157
  12. data/lib/pymol/orientation.rb +0 -23
  13. data/lib/pymol/surface.rb +0 -35
  14. data/reference/all_connections.py +0 -24
  15. data/reference/campbell_find_hb.py +0 -18
  16. data/reference/list_hbonds.py +0 -47
  17. data/reference/test_pymol.rb +0 -125
  18. data/spec/testfiles/1YQS.pdb +0 -6655
  19. data/spec/testfiles/1YQS_h_added.pdb +0 -7924
  20. data/spec/testfiles/2ERK_Hbond.out +0 -302
  21. data/spec/testfiles/2pERK2_HBOND.out +0 -303
  22. data/spec/testfiles/2pERK2_Hadded.pdb +0 -5767
  23. data/spec/testfiles/2pERK2_dis-surf.txt +0 -330
  24. data/spec/testfiles/little.pdb +0 -210
  25. data/validation/jtp_vs_insight_angles.png +0 -0
  26. data/validation/jtp_vs_insight_distances.png +0 -0
  27. data/validation/jtp_vs_insight_surface_distances.png +0 -0
  28. data/validation/jtp_vs_insight_surface_distances_aa_geometric.png +0 -0
  29. data/validation/jtp_vs_insight_surface_distances_center_of_grav.png +0 -0
  30. data/validation/jtp_vs_insight_surface_distances_closest_atom.png +0 -0
data/spec/testfiles/2pERK2_dis-surf.txt DELETED
@@ -1,330 +0,0 @@
1
- ALA7 minimum_distance_to_surface 1.19982278465
2
- GLY8 minimum_distance_to_surface 1.20006688621
3
- GLU10 minimum_distance_to_surface 2.07145898991
4
- MET11 minimum_distance_to_surface 1.20020203623
5
- VAL12 minimum_distance_to_surface 2.75232828294
6
- ARG13 minimum_distance_to_surface 1.19972429325
7
- GLY14 minimum_distance_to_surface 1.19955152323
8
- GLN15 minimum_distance_to_surface 3.01423948442
9
- VAL16 minimum_distance_to_surface 1.20030655653
10
- PHE17 minimum_distance_to_surface 4.90262242589
11
- ASP18 minimum_distance_to_surface 2.67152755861
12
- VAL19 minimum_distance_to_surface 3.32327597868
13
- GLY20 minimum_distance_to_surface 1.19982873307
14
- ARG22 minimum_distance_to_surface 1.20006637589
15
- TYR23 minimum_distance_to_surface 2.82109893178
16
- THR24 minimum_distance_to_surface 4.19437728057
17
- ASN25 minimum_distance_to_surface 1.19976614113
18
- LEU26 minimum_distance_to_surface 1.19944267048
19
- SER27 minimum_distance_to_surface 3.68336256757
20
- TYR28 minimum_distance_to_surface 1.19978291625
21
- ILE29 minimum_distance_to_surface 3.72223170353
22
- GLY30 minimum_distance_to_surface 1.76420662475
23
- GLU31 minimum_distance_to_surface 1.19972683946
24
- GLY32 minimum_distance_to_surface 3.07363149178
25
- ALA33 minimum_distance_to_surface 1.1991795173
26
- TYR34 minimum_distance_to_surface 1.20014847787
27
- GLY35 minimum_distance_to_surface 1.39734608626
28
- MET36 minimum_distance_to_surface 1.19967156567
29
- VAL37 minimum_distance_to_surface 3.8668349026
30
- CYS38 minimum_distance_to_surface 4.55508913716
31
- SER39 minimum_distance_to_surface 3.72850947611
32
- ALA40 minimum_distance_to_surface 4.83036973614
33
- TYR41 minimum_distance_to_surface 3.95404186413
34
- ASP42 minimum_distance_to_surface 5.07747955213
35
- ASN43 minimum_distance_to_surface 3.2354356342
36
- LEU44 minimum_distance_to_surface 2.02955753381
37
- ASN45 minimum_distance_to_surface 3.67643030563
38
- LYS46 minimum_distance_to_surface 3.24092677438
39
- VAL47 minimum_distance_to_surface 3.84397111816
40
- ARG48 minimum_distance_to_surface 1.20002990683
41
- VAL49 minimum_distance_to_surface 4.33066005255
42
- ALA50 minimum_distance_to_surface 3.76832087618
43
- ILE51 minimum_distance_to_surface 3.91979998654
44
- LYS52 minimum_distance_to_surface 2.64526004195
45
- LYS53 minimum_distance_to_surface 3.5017425318
46
- ILE54 minimum_distance_to_surface 4.30012144182
47
- SER55 minimum_distance_to_surface 2.76194524163
48
- PHE57 minimum_distance_to_surface 1.20000318194
49
- GLU58 minimum_distance_to_surface 2.27888459499
50
- HIS59 minimum_distance_to_surface 3.22924796019
51
- GLN60 minimum_distance_to_surface 1.19996663687
52
- THR61 minimum_distance_to_surface 1.19955566571
53
- TYR62 minimum_distance_to_surface 3.41684142444
54
- CYS63 minimum_distance_to_surface 5.14648033964
55
- GLN64 minimum_distance_to_surface 3.64091357999
56
- ARG65 minimum_distance_to_surface 2.96583541286
57
- THR66 minimum_distance_to_surface 3.30820917199
58
- LEU67 minimum_distance_to_surface 4.15583942308
59
- ARG68 minimum_distance_to_surface 2.90829670605
60
- GLU69 minimum_distance_to_surface 3.13460810927
61
- ILE70 minimum_distance_to_surface 3.93163118779
62
- LYS71 minimum_distance_to_surface 3.99185945159
63
- ILE72 minimum_distance_to_surface 2.97433063451
64
- LEU73 minimum_distance_to_surface 5.39043374279
65
- LEU74 minimum_distance_to_surface 3.55477136493
66
- ARG75 minimum_distance_to_surface 2.60363214572
67
- PHE76 minimum_distance_to_surface 3.96425148547
68
- ARG77 minimum_distance_to_surface 3.69369085028
69
- HIS78 minimum_distance_to_surface 1.19958292312
70
- GLU79 minimum_distance_to_surface 1.62886311954
71
- ASN80 minimum_distance_to_surface 3.69847108284
72
- ILE81 minimum_distance_to_surface 2.98678360243
73
- ILE82 minimum_distance_to_surface 4.10137634112
74
- GLY83 minimum_distance_to_surface 1.19966471824
75
- ILE84 minimum_distance_to_surface 1.19964177625
76
- ASN85 minimum_distance_to_surface 3.84448505459
77
- ASP86 minimum_distance_to_surface 4.06504107093
78
- ILE87 minimum_distance_to_surface 2.74703282388
79
- ILE88 minimum_distance_to_surface 3.80668504708
80
- ARG89 minimum_distance_to_surface 1.19954758522
81
- ALA90 minimum_distance_to_surface 1.20003236281
82
- THR92 minimum_distance_to_surface 3.26782194911
83
- ILE93 minimum_distance_to_surface 1.20016537017
84
- GLU94 minimum_distance_to_surface 2.75875442258
85
- GLN95 minimum_distance_to_surface 2.53622039813
86
- MET96 minimum_distance_to_surface 4.11863167323
87
- LYS97 minimum_distance_to_surface 1.19980761623
88
- ASP98 minimum_distance_to_surface 1.19999334211
89
- VAL99 minimum_distance_to_surface 4.20085670946
90
- TYR100 minimum_distance_to_surface 4.48577177565
91
- ILE101 minimum_distance_to_surface 5.09241573883
92
- VAL102 minimum_distance_to_surface 5.65018826588
93
- GLN103 minimum_distance_to_surface 3.63337227447
94
- ASP104 minimum_distance_to_surface 3.33273238695
95
- LEU105 minimum_distance_to_surface 1.20009272017
96
- MET106 minimum_distance_to_surface 1.19946458544
97
- GLU107 minimum_distance_to_surface 1.19973895028
98
- THR108 minimum_distance_to_surface 3.07609118605
99
- ASP109 minimum_distance_to_surface 2.80387160333
100
- LEU110 minimum_distance_to_surface 4.93266108353
101
- TYR111 minimum_distance_to_surface 4.06806789148
102
- LYS112 minimum_distance_to_surface 3.60598572682
103
- LEU113 minimum_distance_to_surface 2.85225854595
104
- LEU114 minimum_distance_to_surface 3.30283713389
105
- LYS115 minimum_distance_to_surface 2.53393995247
106
- THR116 minimum_distance_to_surface 2.86910663851
107
- GLN117 minimum_distance_to_surface 1.90933442676
108
- HIS118 minimum_distance_to_surface 1.19948182747
109
- LEU119 minimum_distance_to_surface 1.19954199271
110
- SER120 minimum_distance_to_surface 1.20006614659
111
- ASN121 minimum_distance_to_surface 1.19979944239
112
- ASP122 minimum_distance_to_surface 1.20014122162
113
- HIS123 minimum_distance_to_surface 2.51971785255
114
- ILE124 minimum_distance_to_surface 4.46569460783
115
- CYS125 minimum_distance_to_surface 3.82090919879
116
- TYR126 minimum_distance_to_surface 3.16099476002
117
- PHE127 minimum_distance_to_surface 4.34118902404
118
- LEU128 minimum_distance_to_surface 6.65512209208
119
- TYR129 minimum_distance_to_surface 6.49831902599
120
- GLN130 minimum_distance_to_surface 4.29004146616
121
- ILE131 minimum_distance_to_surface 5.92569380962
122
- LEU132 minimum_distance_to_surface 7.19022920284
123
- ARG133 minimum_distance_to_surface 5.46143050216
124
- GLY134 minimum_distance_to_surface 5.68377643762
125
- LEU135 minimum_distance_to_surface 7.40352857243
126
- LYS136 minimum_distance_to_surface 5.06047237803
127
- TYR137 minimum_distance_to_surface 4.49159850847
128
- ILE138 minimum_distance_to_surface 5.20843639417
129
- HIS139 minimum_distance_to_surface 3.50443599027
130
- SER140 minimum_distance_to_surface 1.85568412554
131
- ALA141 minimum_distance_to_surface 3.84069693376
132
- ASN142 minimum_distance_to_surface 2.72023335914
133
- VAL143 minimum_distance_to_surface 3.47612152473
134
- LEU144 minimum_distance_to_surface 4.51122036901
135
- HIS145 minimum_distance_to_surface 5.55599222099
136
- ARG146 minimum_distance_to_surface 2.94859504336
137
- ASP147 minimum_distance_to_surface 3.50482916984
138
- LEU148 minimum_distance_to_surface 3.27649689006
139
- LYS149 minimum_distance_to_surface 5.72776512425
140
- SER151 minimum_distance_to_surface 1.20005364533
141
- ASN152 minimum_distance_to_surface 3.71620702946
142
- LEU153 minimum_distance_to_surface 4.17342408304
143
- LEU154 minimum_distance_to_surface 4.80052297701
144
- LEU155 minimum_distance_to_surface 2.89765639949
145
- ASN156 minimum_distance_to_surface 3.51517413809
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- THR157 minimum_distance_to_surface 1.20001246439
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- THR158 minimum_distance_to_surface 2.99472417683
148
- CYS159 minimum_distance_to_surface 1.20044663819
149
- ASP160 minimum_distance_to_surface 3.43704505475
150
- LEU161 minimum_distance_to_surface 1.94580219257
151
- LYS162 minimum_distance_to_surface 4.4651920687
152
- ILE163 minimum_distance_to_surface 5.55246120782
153
- CYS164 minimum_distance_to_surface 4.88086388255
154
- ASP165 minimum_distance_to_surface 2.47424102243
155
- PHE166 minimum_distance_to_surface 2.82122544718
156
- GLY167 minimum_distance_to_surface 1.19988335253
157
- LEU168 minimum_distance_to_surface 1.19969850777
158
- ALA169 minimum_distance_to_surface 3.41954841845
159
- ARG170 minimum_distance_to_surface 5.20826007996
160
- VAL171 minimum_distance_to_surface 1.19981580256
161
- ALA172 minimum_distance_to_surface 3.14109835049
162
- ASP173 minimum_distance_to_surface 4.12937642982
163
- ASP175 minimum_distance_to_surface 2.76119554113
164
- HIS176 minimum_distance_to_surface 3.28243190018
165
- ASP177 minimum_distance_to_surface 1.19946491535
166
- HIS178 minimum_distance_to_surface 1.19963276451
167
- THR179 minimum_distance_to_surface 1.41350982252
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- GLY180 minimum_distance_to_surface 1.61423834308
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- PHE181 minimum_distance_to_surface 3.76783758916
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- LEU182 minimum_distance_to_surface 3.26965210679
171
- GLU184 minimum_distance_to_surface 1.19969293637
172
- VAL186 minimum_distance_to_surface 3.04896196306
173
- ALA187 minimum_distance_to_surface 2.67181796413
174
- THR188 minimum_distance_to_surface 2.68133547235
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- ARG189 minimum_distance_to_surface 1.19954587466
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- TRP190 minimum_distance_to_surface 1.20045270562
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- TYR191 minimum_distance_to_surface 3.89371629686
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- ARG192 minimum_distance_to_surface 4.98862876335
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- ALA193 minimum_distance_to_surface 2.9455502075
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- GLU195 minimum_distance_to_surface 2.31262382309
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- ILE196 minimum_distance_to_surface 4.22590610323
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- MET197 minimum_distance_to_surface 3.73200292488
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- LEU198 minimum_distance_to_surface 3.65875111949
184
- ASN199 minimum_distance_to_surface 3.09240669785
185
- SER200 minimum_distance_to_surface 2.19667103683
186
- LYS201 minimum_distance_to_surface 1.19991488468
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- GLY202 minimum_distance_to_surface 1.65298684401
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- TYR203 minimum_distance_to_surface 3.22502588986
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- THR204 minimum_distance_to_surface 1.20021495698
190
- LYS205 minimum_distance_to_surface 1.19991721455
191
- SER206 minimum_distance_to_surface 2.3955837348
192
- ILE207 minimum_distance_to_surface 4.18472244774
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- ASP208 minimum_distance_to_surface 4.32923684026
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- ILE209 minimum_distance_to_surface 3.56673226818
195
- TRP210 minimum_distance_to_surface 5.2494842081
196
- SER211 minimum_distance_to_surface 3.43944451275
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- VAL212 minimum_distance_to_surface 5.28223043288
198
- GLY213 minimum_distance_to_surface 7.24332001311
199
- CYS214 minimum_distance_to_surface 4.83684685957
200
- ILE215 minimum_distance_to_surface 4.82823967144
201
- LEU216 minimum_distance_to_surface 6.46743780356
202
- ALA217 minimum_distance_to_surface 6.19129838765
203
- GLU218 minimum_distance_to_surface 4.61325173574
204
- MET219 minimum_distance_to_surface 5.81094007672
205
- LEU220 minimum_distance_to_surface 3.98975418535
206
- SER221 minimum_distance_to_surface 3.86483456461
207
- ASN222 minimum_distance_to_surface 3.56528316723
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- ARG223 minimum_distance_to_surface 3.00493427116
209
- ILE225 minimum_distance_to_surface 1.19955913623
210
- PHE226 minimum_distance_to_surface 2.09861253895
211
- GLY228 minimum_distance_to_surface 4.04978650099
212
- LYS229 minimum_distance_to_surface 3.34849639871
213
- HIS230 minimum_distance_to_surface 3.91257366015
214
- TYR231 minimum_distance_to_surface 2.8458398171
215
- LEU232 minimum_distance_to_surface 1.86615893003
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- ASP233 minimum_distance_to_surface 2.90380517737
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- GLN234 minimum_distance_to_surface 4.47952130827
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- LEU235 minimum_distance_to_surface 5.16275484383
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- ASN236 minimum_distance_to_surface 3.64881853449
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- HIS237 minimum_distance_to_surface 2.62234557964
221
- ILE238 minimum_distance_to_surface 4.23557201793
222
- LEU239 minimum_distance_to_surface 4.29448283279
223
- GLY240 minimum_distance_to_surface 2.7265446614
224
- ILE241 minimum_distance_to_surface 3.60789873676
225
- LEU242 minimum_distance_to_surface 4.5408602891
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- GLY243 minimum_distance_to_surface 3.98881829464
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- SER244 minimum_distance_to_surface 2.1971900528
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- SER246 minimum_distance_to_surface 1.20023636658
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- GLN247 minimum_distance_to_surface 1.19958057334
230
- GLU248 minimum_distance_to_surface 1.20002094227
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- ASP249 minimum_distance_to_surface 3.74009126812
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- LEU250 minimum_distance_to_surface 3.6973886139
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- ASN251 minimum_distance_to_surface 3.38378881486
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- CYS252 minimum_distance_to_surface 2.82618006335
235
- ILE253 minimum_distance_to_surface 3.59502023888
236
- ILE254 minimum_distance_to_surface 2.2843417478
237
- ASN255 minimum_distance_to_surface 1.80094712063
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- LEU256 minimum_distance_to_surface 1.19970425199
239
- LYS257 minimum_distance_to_surface 2.41427825738
240
- ALA258 minimum_distance_to_surface 2.35848675065
241
- ARG259 minimum_distance_to_surface 4.15256049504
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- ASN260 minimum_distance_to_surface 3.40992139527
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- TYR261 minimum_distance_to_surface 1.74954498012
244
- LEU262 minimum_distance_to_surface 3.63083788379
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- LEU263 minimum_distance_to_surface 3.5664862773
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- SER264 minimum_distance_to_surface 2.41968478549
247
- LEU265 minimum_distance_to_surface 2.5798079177
248
- HIS267 minimum_distance_to_surface 1.19964026356
249
- LYS268 minimum_distance_to_surface 3.20165276039
250
- ASN269 minimum_distance_to_surface 1.19975870726
251
- LYS270 minimum_distance_to_surface 1.199991635
252
- VAL271 minimum_distance_to_surface 2.98946472263
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- TRP273 minimum_distance_to_surface 1.19969095424
254
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255
- ARG275 minimum_distance_to_surface 3.21873440429
256
- LEU276 minimum_distance_to_surface 3.800070327
257
- PHE277 minimum_distance_to_surface 3.97163320071
258
- ASN279 minimum_distance_to_surface 2.22641848601
259
- ALA280 minimum_distance_to_surface 3.21052122239
260
- ASP281 minimum_distance_to_surface 1.19971830344
261
- SER282 minimum_distance_to_surface 1.19976137132
262
- LYS283 minimum_distance_to_surface 2.13261722045
263
- ALA284 minimum_distance_to_surface 4.1903211501
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- LEU285 minimum_distance_to_surface 3.2503003883
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- LEU287 minimum_distance_to_surface 3.79023086569
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- LEU288 minimum_distance_to_surface 4.59269071548
268
- ASP289 minimum_distance_to_surface 3.22148190088
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270
- MET291 minimum_distance_to_surface 4.45276932142
271
- LEU292 minimum_distance_to_surface 3.79492890736
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273
- PHE294 minimum_distance_to_surface 1.19953580146
274
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275
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276
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281
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284
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- HIS308 minimum_distance_to_surface 2.89275243716
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289
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- TYR314 minimum_distance_to_surface 3.45186703891
292
- TYR315 minimum_distance_to_surface 3.47297309431
293
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295
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- GLU320 minimum_distance_to_surface 2.37791857827
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- ILE322 minimum_distance_to_surface 1.19994019461
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- ALA325 minimum_distance_to_surface 2.98131046039
301
- PHE327 minimum_distance_to_surface 4.1990193206
302
- LYS328 minimum_distance_to_surface 1.19958531362
303
- PHE329 minimum_distance_to_surface 1.20015343381
304
- ASP330 minimum_distance_to_surface 1.19980236483
305
- MET331 minimum_distance_to_surface 3.63802315179
306
- GLU332 minimum_distance_to_surface 3.67657488682
307
- LEU333 minimum_distance_to_surface 2.37519830801
308
- ASP334 minimum_distance_to_surface 2.74521820367
309
- ASP335 minimum_distance_to_surface 1.20014681533
310
- LEU336 minimum_distance_to_surface 2.99982260176
311
- LYS338 minimum_distance_to_surface 1.19946075911
312
- GLU339 minimum_distance_to_surface 2.77551715027
313
- LYS340 minimum_distance_to_surface 2.62954647944
314
- LEU341 minimum_distance_to_surface 4.46977382451
315
- LYS342 minimum_distance_to_surface 3.04804564274
316
- GLU343 minimum_distance_to_surface 3.15118879128
317
- LEU344 minimum_distance_to_surface 3.05297233847
318
- ILE345 minimum_distance_to_surface 4.70933242293
319
- PHE346 minimum_distance_to_surface 3.78261158361
320
- GLU347 minimum_distance_to_surface 2.62992354766
321
- GLU348 minimum_distance_to_surface 3.39315313538
322
- THR349 minimum_distance_to_surface 4.07731922373
323
- ALA350 minimum_distance_to_surface 2.98776243031
324
- ARG351 minimum_distance_to_surface 1.43616094216
325
- PHE352 minimum_distance_to_surface 3.90293584619
326
- GLN353 minimum_distance_to_surface 3.12791628963
327
- GLY355 minimum_distance_to_surface 1.19954043576
328
- TYR356 minimum_distance_to_surface 1.42227125404
329
- ARG357 minimum_distance_to_surface 1.19934533846
330
- SER358 minimum_distance_to_surface 1.19987533948
data/spec/testfiles/little.pdb DELETED
@@ -1,210 +0,0 @@
1
- ATOM 1 N ALA 6 2.707 58.805 3.476 1.00 56.35 N
2
- ATOM 2 CA ALA 6 2.467 59.882 2.471 1.00 66.74 C
3
- ATOM 3 C ALA 6 1.909 59.290 1.169 1.00 72.70 C
4
- ATOM 4 O ALA 6 1.374 58.170 1.170 1.00 71.26 O
5
- ATOM 5 CB ALA 6 3.768 60.640 2.205 1.00 55.70 C
6
- ATOM 6 1H ALA 6 2.062 58.925 4.270 1.00 0.00 H
7
- ATOM 7 2H ALA 6 2.546 57.886 3.040 1.00 0.00 H
8
- ATOM 8 HA ALA 6 1.750 60.609 2.853 1.00 0.00 H
9
- ATOM 9 1HB ALA 6 4.567 60.216 2.813 1.00 0.00 H
10
- ATOM 10 2HB ALA 6 4.030 60.555 1.150 1.00 0.00 H
11
- ATOM 11 3HB ALA 6 3.636 61.691 2.462 1.00 0.00 H
12
- ATOM 12 N ALA 7 2.005 60.060 0.078 1.00 73.38 N
13
- ATOM 13 CA ALA 7 1.535 59.631 -1.249 1.00 72.93 C
14
- ATOM 14 C ALA 7 2.351 58.414 -1.701 1.00 70.28 C
15
- ATOM 15 O ALA 7 1.794 57.382 -2.099 1.00 64.46 O
16
- ATOM 16 CB ALA 7 1.678 60.772 -2.253 1.00 66.37 C
17
- ATOM 17 H ALA 7 2.427 60.995 0.172 1.00 0.00 H
18
- ATOM 18 HA ALA 7 0.480 59.366 -1.185 1.00 0.00 H
19
- ATOM 19 1HB ALA 7 2.097 61.646 -1.754 1.00 0.00 H
20
- ATOM 20 2HB ALA 7 2.340 60.464 -3.062 1.00 0.00 H
21
- ATOM 21 3HB ALA 7 0.699 61.022 -2.661 1.00 0.00 H
22
- ATOM 22 N GLY 8 3.674 58.564 -1.656 1.00 64.54 N
23
- ATOM 23 CA GLY 8 4.569 57.475 -1.991 1.00 45.92 C
24
- ATOM 24 C GLY 8 4.860 56.757 -0.681 1.00 41.36 C
25
- ATOM 25 O GLY 8 3.936 56.476 0.091 1.00 31.25 O
26
- ATOM 26 H GLY 8 4.069 59.473 -1.377 1.00 0.00 H
27
- ATOM 27 1HA GLY 8 5.455 57.939 -2.424 1.00 0.00 H
28
- ATOM 28 2HA GLY 8 4.028 56.852 -2.703 1.00 0.00 H
29
- ATOM 29 N PRO 9 6.135 56.477 -0.375 1.00 36.57 N
30
- ATOM 30 CA PRO 9 6.463 55.787 0.876 1.00 31.06 C
31
- ATOM 31 C PRO 9 6.243 56.656 2.108 1.00 32.22 C
32
- ATOM 32 O PRO 9 6.319 57.885 2.035 1.00 34.92 O
33
- ATOM 33 CB PRO 9 7.940 55.454 0.695 1.00 21.74 C
34
- ATOM 34 CG PRO 9 8.437 56.599 -0.115 1.00 37.03 C
35
- ATOM 35 CD PRO 9 7.351 56.756 -1.155 1.00 32.73 C
36
- ATOM 36 HA PRO 9 5.865 54.889 1.035 1.00 0.00 H
37
- ATOM 37 1HB PRO 9 8.069 54.502 0.180 1.00 0.00 H
38
- ATOM 38 2HB PRO 9 8.448 55.382 1.656 1.00 0.00 H
39
- ATOM 39 1HG PRO 9 9.406 56.376 -0.562 1.00 0.00 H
40
- ATOM 40 2HG PRO 9 8.554 57.494 0.496 1.00 0.00 H
41
- ATOM 41 1HD PRO 9 7.328 57.759 -1.580 1.00 0.00 H
42
- ATOM 42 2HD PRO 9 7.464 56.052 -1.980 1.00 0.00 H
43
- ATOM 43 N GLU 10 5.933 56.007 3.230 1.00 36.73 N
44
- ATOM 44 CA GLU 10 5.730 56.696 4.506 1.00 34.17 C
45
- ATOM 45 C GLU 10 7.111 57.117 4.995 1.00 25.87 C
46
- ATOM 46 O GLU 10 8.080 56.382 4.814 1.00 30.32 O
47
- ATOM 47 CB GLU 10 5.113 55.747 5.530 1.00 30.48 C
48
- ATOM 48 CG GLU 10 3.999 54.887 4.977 1.00 38.89 C
49
- ATOM 49 CD GLU 10 3.310 54.075 6.045 1.00 38.81 C
50
- ATOM 50 OE1 GLU 10 2.831 54.679 7.022 1.00 44.65 O
51
- ATOM 51 OE2 GLU 10 3.239 52.838 5.907 1.00 37.17 O1-
52
- ATOM 52 H GLU 10 5.832 54.982 3.198 1.00 0.00 H
53
- ATOM 53 HA GLU 10 5.087 57.551 4.297 1.00 0.00 H
54
- ATOM 54 1HB GLU 10 4.701 56.342 6.345 1.00 0.00 H
55
- ATOM 55 2HB GLU 10 5.895 55.083 5.898 1.00 0.00 H
56
- ATOM 56 1HG GLU 10 4.352 54.173 4.232 1.00 0.00 H
57
- ATOM 57 2HG GLU 10 3.220 55.474 4.491 1.00 0.00 H
58
- ATOM 58 N MET 11 7.202 58.300 5.592 1.00 28.07 N
59
- ATOM 59 CA MET 11 8.472 58.808 6.100 1.00 20.43 C
60
- ATOM 60 C MET 11 8.471 58.791 7.615 1.00 16.11 C
61
- ATOM 61 O MET 11 7.419 58.777 8.243 1.00 27.75 O
62
- ATOM 62 CB MET 11 8.681 60.253 5.655 1.00 19.24 C
63
- ATOM 63 CG MET 11 8.363 60.519 4.205 1.00 29.41 C
64
- ATOM 64 SD MET 11 9.466 59.631 3.127 1.00 37.22 S
65
- ATOM 65 CE MET 11 10.986 60.594 3.341 1.00 15.35 C
66
- ATOM 66 H MET 11 6.354 58.874 5.699 1.00 0.00 H
67
- ATOM 67 HA MET 11 9.294 58.188 5.742 1.00 0.00 H
68
- ATOM 68 1HB MET 11 9.728 60.510 5.813 1.00 0.00 H
69
- ATOM 69 2HB MET 11 8.032 60.891 6.255 1.00 0.00 H
70
- ATOM 70 1HG MET 11 8.454 61.579 3.967 1.00 0.00 H
71
- ATOM 71 2HG MET 11 7.346 60.213 3.960 1.00 0.00 H
72
- ATOM 72 1HE MET 11 10.804 61.411 4.040 1.00 0.00 H
73
- ATOM 73 2HE MET 11 11.773 59.950 3.733 1.00 0.00 H
74
- ATOM 74 3HE MET 11 11.297 61.002 2.379 1.00 0.00 H
75
- ATOM 75 N VAL 12 9.662 58.771 8.194 1.00 14.82 N
76
- ATOM 76 CA VAL 12 9.845 58.810 9.643 1.00 19.53 C
77
- ATOM 77 C VAL 12 11.212 59.455 9.824 1.00 20.79 C
78
- ATOM 78 O VAL 12 12.208 58.940 9.315 1.00 21.16 O
79
- ATOM 79 CB VAL 12 9.881 57.403 10.300 1.00 24.28 C
80
- ATOM 80 CG1 VAL 12 9.925 57.540 11.817 1.00 12.93 C
81
- ATOM 81 CG2 VAL 12 8.671 56.575 9.893 1.00 28.89 C
82
- ATOM 82 H VAL 12 10.498 58.726 7.595 1.00 0.00 H
83
- ATOM 83 HA VAL 12 9.059 59.397 10.118 1.00 0.00 H
84
- ATOM 84 HB VAL 12 10.765 56.860 9.966 1.00 0.00 H
85
- ATOM 85 1HG1 VAL 12 9.921 58.596 12.087 1.00 0.00 H
86
- ATOM 86 2HG1 VAL 12 9.053 57.051 12.252 1.00 0.00 H
87
- ATOM 87 3HG1 VAL 12 10.832 57.071 12.198 1.00 0.00 H
88
- ATOM 88 1HG2 VAL 12 8.039 57.159 9.223 1.00 0.00 H
89
- ATOM 89 2HG2 VAL 12 9.004 55.671 9.383 1.00 0.00 H
90
- ATOM 90 3HG2 VAL 12 8.102 56.301 10.781 1.00 0.00 H
91
- ATOM 91 N ARG 13 11.249 60.609 10.484 1.00 16.66 N
92
- ATOM 92 CA ARG 13 12.498 61.329 10.721 1.00 14.04 C
93
- ATOM 93 C ARG 13 13.208 61.692 9.425 1.00 19.50 C
94
- ATOM 94 O ARG 13 14.436 61.615 9.339 1.00 25.10 O
95
- ATOM 95 CB ARG 13 13.429 60.496 11.594 1.00 14.42 C
96
- ATOM 96 CG ARG 13 12.817 60.069 12.912 1.00 21.47 C
97
- ATOM 97 CD ARG 13 13.827 59.296 13.742 1.00 28.24 C
98
- ATOM 98 NE ARG 13 14.039 59.942 15.029 1.00 31.00 N
99
- ATOM 99 CZ ARG 13 15.223 60.095 15.605 1.00 17.80 C
100
- ATOM 100 NH1 ARG 13 16.317 59.640 15.014 1.00 19.86 N1+
101
- ATOM 101 NH2 ARG 13 15.309 60.732 16.760 1.00 26.13 N
102
- ATOM 102 H ARG 13 10.369 61.008 10.840 1.00 0.00 H
103
- ATOM 103 HA ARG 13 12.340 62.263 11.261 1.00 0.00 H
104
- ATOM 104 1HB ARG 13 14.316 61.090 11.815 1.00 0.00 H
105
- ATOM 105 2HB ARG 13 13.700 59.594 11.045 1.00 0.00 H
106
- ATOM 106 1HG ARG 13 11.950 59.430 12.741 1.00 0.00 H
107
- ATOM 107 2HG ARG 13 12.496 60.940 13.484 1.00 0.00 H
108
- ATOM 108 1HD ARG 13 14.787 59.239 13.228 1.00 0.00 H
109
- ATOM 109 2HD ARG 13 13.479 58.279 13.925 1.00 0.00 H
110
- ATOM 110 HE ARG 13 13.213 60.305 15.526 1.00 0.00 H
111
- ATOM 111 1HH1 ARG 13 16.250 59.165 14.103 1.00 0.00 H
112
- ATOM 112 2HH1 ARG 13 17.235 59.761 15.466 1.00 0.00 H
113
- ATOM 113 1HH2 ARG 13 14.459 61.106 17.207 1.00 0.00 H
114
- ATOM 114 2HH2 ARG 13 16.226 60.855 17.214 1.00 0.00 H
115
- ATOM 115 N GLY 14 12.423 62.070 8.417 1.00 29.61 N
116
- ATOM 116 CA GLY 14 12.971 62.442 7.120 1.00 26.78 C
117
- ATOM 117 C GLY 14 13.479 61.265 6.304 1.00 32.20 C
118
- ATOM 118 O GLY 14 13.962 61.440 5.182 1.00 37.50 O
119
- ATOM 119 H GLY 14 11.403 62.100 8.559 1.00 0.00 H
120
- ATOM 120 1HA GLY 14 13.808 63.121 7.282 1.00 0.00 H
121
- ATOM 121 2HA GLY 14 12.187 62.933 6.544 1.00 0.00 H
122
- ATOM 122 N GLN 15 13.361 60.062 6.860 1.00 32.76 N
123
- ATOM 123 CA GLN 15 13.813 58.842 6.192 1.00 29.54 C
124
- ATOM 124 C GLN 15 12.648 58.057 5.612 1.00 28.04 C
125
- ATOM 125 O GLN 15 11.523 58.111 6.118 1.00 19.50 O
126
- ATOM 126 CB GLN 15 14.550 57.928 7.176 1.00 33.32 C
127
- ATOM 127 CG GLN 15 15.796 58.517 7.803 1.00 51.07 C
128
- ATOM 128 CD GLN 15 17.035 58.225 6.998 1.00 59.01 C
129
- ATOM 129 NE2 GLN 15 17.406 56.950 6.933 1.00 62.59 N
130
- ATOM 130 OE1 GLN 15 17.658 59.131 6.440 1.00 64.88 O
131
- ATOM 131 H GLN 15 12.936 59.987 7.795 1.00 0.00 H
132
- ATOM 132 HA GLN 15 14.495 59.063 5.371 1.00 0.00 H
133
- ATOM 133 1HB GLN 15 14.853 57.029 6.639 1.00 0.00 H
134
- ATOM 134 2HB GLN 15 13.864 57.684 7.987 1.00 0.00 H
135
- ATOM 135 1HG GLN 15 15.980 58.128 8.804 1.00 0.00 H
136
- ATOM 136 2HG GLN 15 15.739 59.601 7.899 1.00 0.00 H
137
- ATOM 137 1HE2 GLN 15 18.246 56.685 6.400 1.00 0.00 H
138
- ATOM 138 2HE2 GLN 15 16.853 56.228 7.416 1.00 0.00 H
139
- ATOM 139 N VAL 16 12.937 57.311 4.554 1.00 21.68 N
140
- ATOM 140 CA VAL 16 11.936 56.474 3.913 1.00 19.90 C
141
- ATOM 141 C VAL 16 11.767 55.210 4.762 1.00 15.05 C
142
- ATOM 142 O VAL 16 12.746 54.612 5.204 1.00 14.12 O
143
- ATOM 143 CB VAL 16 12.388 56.048 2.488 1.00 15.89 C
144
- ATOM 144 CG1 VAL 16 11.358 55.133 1.859 1.00 16.83 C
145
- ATOM 145 CG2 VAL 16 12.621 57.268 1.608 1.00 15.12 C
146
- ATOM 146 H VAL 16 13.895 57.325 4.177 1.00 0.00 H
147
- ATOM 147 HA VAL 16 11.006 57.041 3.866 1.00 0.00 H
148
- ATOM 148 HB VAL 16 13.340 55.519 2.534 1.00 0.00 H
149
- ATOM 149 1HG1 VAL 16 10.532 54.983 2.554 1.00 0.00 H
150
- ATOM 150 2HG1 VAL 16 10.982 55.585 0.941 1.00 0.00 H
151
- ATOM 151 3HG1 VAL 16 11.818 54.172 1.628 1.00 0.00 H
152
- ATOM 152 1HG2 VAL 16 12.417 58.173 2.180 1.00 0.00 H
153
- ATOM 153 2HG2 VAL 16 13.657 57.279 1.268 1.00 0.00 H
154
- ATOM 154 3HG2 VAL 16 11.957 57.226 0.745 1.00 0.00 H
155
- ATOM 155 N PHE 17 10.524 54.856 5.057 1.00 11.99 N
156
- ATOM 156 CA PHE 17 10.238 53.637 5.806 1.00 16.50 C
157
- ATOM 157 C PHE 17 9.124 53.001 4.999 1.00 12.30 C
158
- ATOM 158 O PHE 17 7.964 52.981 5.400 1.00 14.77 O
159
- ATOM 159 CB PHE 17 9.801 53.937 7.241 1.00 9.95 C
160
- ATOM 160 CG PHE 17 10.129 52.828 8.205 1.00 10.94 C
161
- ATOM 161 CD1 PHE 17 11.412 52.725 8.754 1.00 5.99 C
162
- ATOM 162 CD2 PHE 17 9.185 51.856 8.521 1.00 12.82 C
163
- ATOM 163 CE1 PHE 17 11.754 51.674 9.598 1.00 5.64 C
164
- ATOM 164 CE2 PHE 17 9.515 50.793 9.368 1.00 10.17 C
165
- ATOM 165 CZ PHE 17 10.808 50.703 9.908 1.00 8.45 C
166
- ATOM 166 H PHE 17 9.743 55.454 4.751 1.00 0.00 H
167
- ATOM 167 HA PHE 17 11.117 52.996 5.865 1.00 0.00 H
168
- ATOM 168 1HB PHE 17 8.727 54.099 7.338 1.00 0.00 H
169
- ATOM 169 2HB PHE 17 10.269 54.830 7.655 1.00 0.00 H
170
- ATOM 170 HD1 PHE 17 12.158 53.483 8.515 1.00 0.00 H
171
- ATOM 171 HD2 PHE 17 8.180 51.923 8.105 1.00 0.00 H
172
- ATOM 172 HE1 PHE 17 12.759 51.612 10.015 1.00 0.00 H
173
- ATOM 173 HE2 PHE 17 8.769 50.035 9.609 1.00 0.00 H
174
- ATOM 174 HZ PHE 17 11.069 49.875 10.568 1.00 0.00 H
175
- ATOM 175 N ASP 18 9.509 52.520 3.823 1.00 21.94 N
176
- ATOM 176 CA ASP 18 8.588 51.942 2.858 1.00 28.59 C
177
- ATOM 177 C ASP 18 8.029 50.582 3.224 1.00 22.21 C
178
- ATOM 178 O ASP 18 8.435 49.553 2.685 1.00 27.49 O
179
- ATOM 179 CB ASP 18 9.252 51.911 1.478 1.00 32.70 C
180
- ATOM 180 CG ASP 18 8.252 51.775 0.345 1.00 39.60 C
181
- ATOM 181 OD1 ASP 18 7.030 51.903 0.583 1.00 41.53 O
182
- ATOM 182 OD2 ASP 18 8.695 51.546 -0.798 1.00 49.77 O1-
183
- ATOM 183 H ASP 18 10.510 52.558 3.582 1.00 0.00 H
184
- ATOM 184 HA ASP 18 7.742 52.621 2.751 1.00 0.00 H
185
- ATOM 185 1HB ASP 18 9.949 51.081 1.361 1.00 0.00 H
186
- ATOM 186 2HB ASP 18 9.825 52.813 1.263 1.00 0.00 H
187
- ATOM 187 N VAL 19 7.047 50.597 4.114 1.00 26.24 N
188
- ATOM 188 CA VAL 19 6.413 49.370 4.563 1.00 27.93 C
189
- ATOM 189 C VAL 19 4.997 49.223 4.021 1.00 29.01 C
190
- ATOM 190 O VAL 19 4.062 48.906 4.759 1.00 21.23 O
191
- ATOM 191 CB VAL 19 6.462 49.245 6.100 1.00 16.65 C
192
- ATOM 192 CG1 VAL 19 7.886 48.958 6.527 1.00 9.89 C
193
- ATOM 193 CG2 VAL 19 5.971 50.527 6.765 1.00 16.63 C
194
- ATOM 194 H VAL 19 6.727 51.498 4.495 1.00 0.00 H
195
- ATOM 195 HA VAL 19 6.962 48.483 4.246 1.00 0.00 H
196
- ATOM 196 HB VAL 19 5.810 48.429 6.411 1.00 0.00 H
197
- ATOM 197 1HG1 VAL 19 8.527 48.910 5.647 1.00 0.00 H
198
- ATOM 198 2HG1 VAL 19 8.235 49.752 7.187 1.00 0.00 H
199
- ATOM 199 3HG1 VAL 19 7.923 48.005 7.055 1.00 0.00 H
200
- ATOM 200 1HG2 VAL 19 5.693 51.251 5.999 1.00 0.00 H
201
- ATOM 201 2HG2 VAL 19 5.103 50.305 7.387 1.00 0.00 H
202
- ATOM 202 3HG2 VAL 19 6.765 50.942 7.385 1.00 0.00 H
203
- ATOM 203 N GLY 20 4.885 49.419 2.701 1.00 43.33 N
204
- ATOM 204 CA GLY 20 3.627 49.308 1.972 1.00 28.08 C
205
- ATOM 205 C GLY 20 2.404 49.815 2.702 1.00 29.49 C
206
- ATOM 206 O GLY 20 2.524 50.633 3.614 1.00 33.59 O
207
- ATOM 207 H GLY 20 5.734 49.662 2.171 1.00 0.00 H
208
- ATOM 208 1HA GLY 20 3.457 48.254 1.752 1.00 0.00 H
209
- ATOM 209 2HA GLY 20 3.718 49.888 1.053 1.00 0.00 H
210
- END