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  1. .gitattributes +110 -0
  2. atlas_1000_analysis/1bkp_A/1bkp_A_R1.tpr +3 -0
  3. atlas_1000_analysis/1bkp_A/1bkp_A_R1.xtc +3 -0
  4. atlas_1000_analysis/1bkp_A/1bkp_A_R2.tpr +3 -0
  5. atlas_1000_analysis/1bkp_A/1bkp_A_R2.xtc +3 -0
  6. atlas_1000_analysis/1bkp_A/1bkp_A_R3.tpr +3 -0
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  8. atlas_1000_analysis/1g9g_A/1g9g_A_R1.tpr +3 -0
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  10. atlas_1000_analysis/1g9g_A/1g9g_A_R2.tpr +3 -0
  11. atlas_1000_analysis/1g9g_A/1g9g_A_R2.xtc +3 -0
  12. atlas_1000_analysis/1g9g_A/1g9g_A_R3.tpr +3 -0
  13. atlas_1000_analysis/1g9g_A/1g9g_A_R3.xtc +3 -0
  14. atlas_1000_analysis/1kew_A/1kew_A.pdb +0 -0
  15. atlas_1000_analysis/1kew_A/1kew_A_Bfactor.tsv +362 -0
  16. atlas_1000_analysis/1kew_A/1kew_A_Neq.tsv +362 -0
  17. atlas_1000_analysis/1kew_A/1kew_A_RMSD.tsv +1002 -0
  18. atlas_1000_analysis/1kew_A/1kew_A_RMSF.tsv +362 -0
  19. atlas_1000_analysis/1kew_A/1kew_A_contacts.tsv +362 -0
  20. atlas_1000_analysis/1kew_A/1kew_A_corresp.tsv +362 -0
  21. atlas_1000_analysis/1kew_A/1kew_A_gyrate.tsv +1001 -0
  22. atlas_1000_analysis/1kew_A/1kew_A_pLDDT.tsv +362 -0
  23. atlas_1000_analysis/1kew_A/README.txt +40 -0
  24. atlas_1000_analysis/1kew_A/extract.done +1 -0
  25. atlas_1000_analysis/1l2p_A/1l2p_A.pdb +1019 -0
  26. atlas_1000_analysis/1l2p_A/1l2p_A_Bfactor.tsv +62 -0
  27. atlas_1000_analysis/1l2p_A/1l2p_A_Neq.tsv +62 -0
  28. atlas_1000_analysis/1l2p_A/1l2p_A_RMSD.tsv +1002 -0
  29. atlas_1000_analysis/1l2p_A/1l2p_A_RMSF.tsv +62 -0
  30. atlas_1000_analysis/1l2p_A/1l2p_A_contacts.tsv +62 -0
  31. atlas_1000_analysis/1l2p_A/1l2p_A_corresp.tsv +62 -0
  32. atlas_1000_analysis/1l2p_A/1l2p_A_gyrate.tsv +1001 -0
  33. atlas_1000_analysis/1l2p_A/1l2p_A_pLDDT.tsv +62 -0
  34. atlas_1000_analysis/1l2p_A/README.txt +40 -0
  35. atlas_1000_analysis/1l2p_A/extract.done +1 -0
  36. atlas_1000_analysis/1njh_A/1njh_A.pdb +0 -0
  37. atlas_1000_analysis/1njh_A/1njh_A_Bfactor.tsv +120 -0
  38. atlas_1000_analysis/1njh_A/1njh_A_Neq.tsv +120 -0
  39. atlas_1000_analysis/1njh_A/1njh_A_RMSD.tsv +1002 -0
  40. atlas_1000_analysis/1njh_A/1njh_A_RMSF.tsv +120 -0
  41. atlas_1000_analysis/1njh_A/1njh_A_contacts.tsv +120 -0
  42. atlas_1000_analysis/1njh_A/1njh_A_corresp.tsv +120 -0
  43. atlas_1000_analysis/1njh_A/1njh_A_gyrate.tsv +1001 -0
  44. atlas_1000_analysis/1njh_A/1njh_A_pLDDT.tsv +120 -0
  45. atlas_1000_analysis/1njh_A/README.txt +40 -0
  46. atlas_1000_analysis/1njh_A/extract.done +1 -0
  47. atlas_1000_analysis/1pp0_C/1pp0_C.pdb +0 -0
  48. atlas_1000_analysis/1pp0_C/1pp0_C_Bfactor.tsv +200 -0
  49. atlas_1000_analysis/1pp0_C/1pp0_C_Neq.tsv +200 -0
  50. atlas_1000_analysis/1pp0_C/1pp0_C_RMSD.tsv +1002 -0
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217
+ L 1.0 1.0 1.0
218
+ E 1.0 1.0 1.0
219
+ G 1.0 1.0 1.0
220
+ K 1.0 1.0 1.0
221
+ P 1.086 1.085 1.103
222
+ L 1.001 1.0 1.001
223
+ P 1.001 1.0 1.0
224
+ I 1.0 1.0 1.0
225
+ Y 1.003 1.035 1.001
226
+ G 1.0 1.0 1.0
227
+ K 1.99 2.097 2.099
228
+ G 1.653 1.878 1.38
229
+ D 1.0 1.001 1.0
230
+ Q 1.042 1.018 1.002
231
+ I 1.0 1.0 1.0
232
+ R 1.0 1.001 1.0
233
+ D 1.0 1.0 1.0
234
+ W 1.0 1.0 1.0
235
+ L 1.006 1.013 1.004
236
+ Y 1.0 1.0 1.0
237
+ V 1.0 1.0 1.0
238
+ E 1.0 1.0 1.0
239
+ D 1.0 1.0 1.0
240
+ H 1.0 1.0 1.0
241
+ A 1.0 1.0 1.0
242
+ R 1.0 1.0 1.0
243
+ A 1.0 1.0 1.0
244
+ L 1.0 1.0 1.0
245
+ H 1.0 1.0 1.0
246
+ M 1.0 1.0 1.0
247
+ V 1.0 1.0 1.0
248
+ V 1.0 1.007 1.002
249
+ T 1.004 1.013 1.004
250
+ E 3.222 2.962 3.049
251
+ G 1.024 1.092 1.063
252
+ K 1.963 1.996 2.001
253
+ A 1.0 1.0 1.0
254
+ G 1.0 1.0 1.0
255
+ E 1.0 1.0 1.0
256
+ T 1.001 1.005 1.013
257
+ Y 1.0 1.0 1.0
258
+ N 1.026 1.164 1.022
259
+ I 1.251 1.165 1.0
260
+ G 1.594 1.23 1.169
261
+ G 2.016 1.352 1.51
262
+ H 4.294 2.758 2.786
263
+ N 3.329 1.29 1.459
264
+ E 1.776 2.162 1.724
265
+ K 1.965 2.358 2.168
266
+ K 1.0 1.0 1.0
267
+ N 1.0 1.0 1.0
268
+ L 1.0 1.0 1.0
269
+ D 1.0 1.0 1.0
270
+ V 1.0 1.0 1.0
271
+ V 1.0 1.0 1.0
272
+ F 1.0 1.0 1.0
273
+ T 1.0 1.0 1.0
274
+ I 1.0 1.0 1.0
275
+ C 1.0 1.0 1.0
276
+ D 1.0 1.0 1.0
277
+ L 1.0 1.0 1.0
278
+ L 1.0 1.0 1.0
279
+ D 1.0 1.0 1.0
280
+ E 1.0 1.0 1.0
281
+ I 2.215 2.139 2.032
282
+ V 2.76 2.889 2.773
283
+ P 2.507 3.23 3.887
284
+ K 4.195 6.558 5.739
285
+ A 3.097 5.051 4.314
286
+ T 2.068 2.003 2.146
287
+ S 1.035 1.031 1.028
288
+ Y 1.0 1.003 1.0
289
+ R 1.0 1.001 1.0
290
+ E 1.0 1.001 1.0
291
+ Q 3.325 3.428 3.039
292
+ I 1.026 1.025 1.038
293
+ T 1.004 1.0 1.0
294
+ Y 1.005 1.038 1.005
295
+ V 1.002 1.006 1.001
296
+ A 1.007 1.013 1.037
297
+ D 1.002 1.002 1.004
298
+ R 1.138 1.266 1.484
299
+ P 2.578 1.815 1.502
300
+ G 3.118 2.153 1.646
301
+ H 3.776 1.933 1.507
302
+ D 2.427 1.273 1.049
303
+ R 1.843 1.181 1.027
304
+ R 1.842 2.152 2.3
305
+ Y 1.711 1.171 1.031
306
+ A 1.022 1.0 1.012
307
+ I 1.028 1.001 1.001
308
+ D 2.986 1.054 1.435
309
+ A 3.434 1.051 1.332
310
+ G 3.568 1.094 1.546
311
+ K 2.689 1.029 1.078
312
+ I 1.473 1.0 1.345
313
+ S 1.0 1.0 1.0
314
+ R 1.001 1.0 1.0
315
+ E 1.0 1.0 1.0
316
+ L 1.0 1.0 1.0
317
+ G 1.0 1.0 1.0
318
+ W 1.001 1.002 1.0
319
+ K 1.043 1.076 1.059
320
+ P 1.0 1.0 1.0
321
+ L 1.0 1.0 1.0
322
+ E 1.109 1.225 1.064
323
+ T 1.0 1.002 1.001
324
+ F 1.0 1.0 1.0
325
+ E 1.0 1.0 1.0
326
+ S 1.0 1.0 1.0
327
+ G 1.0 1.0 1.0
328
+ I 1.0 1.0 1.0
329
+ R 1.0 1.0 1.0
330
+ K 1.0 1.0 1.0
331
+ T 1.0 1.0 1.0
332
+ V 1.0 1.0 1.0
333
+ E 1.0 1.0 1.0
334
+ W 1.0 1.0 1.0
335
+ Y 1.0 1.0 1.0
336
+ L 1.0 1.001 1.0
337
+ A 1.122 1.152 1.211
338
+ N 1.016 1.016 1.03
339
+ T 1.109 1.143 1.154
340
+ Q 1.656 1.848 1.948
341
+ W 1.0 1.0 1.0
342
+ V 1.0 1.0 1.0
343
+ N 1.0 1.0 1.0
344
+ N 1.0 1.0 1.0
345
+ V 1.579 2.741 3.075
346
+ K 1.698 1.223 1.41
347
+ S 1.599 1.034 1.066
348
+ G 1.598 1.001 1.007
349
+ A 1.588 1.0 1.0
350
+ Y 1.809 1.0 1.002
351
+ Q 1.003 1.0 1.0
352
+ S 1.0 1.0 1.0
353
+ W 1.0 1.0 1.0
354
+ I 1.0 1.0 1.0
355
+ E 1.0 1.002 1.0
356
+ Q 1.043 1.009 1.0
357
+ N 1.008 1.022 1.013
358
+ Y 2.092 1.406 1.433
359
+ E 1.871 3.388 1.264
360
+ G 2.686 3.134 3.615
361
+ R 1.0 1.0 1.0
362
+ Q 1.0 1.0 1.0
atlas_1000_analysis/1kew_A/1kew_A_RMSD.tsv ADDED
@@ -0,0 +1,1002 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time RMSD_R1 RMSD_R2 RMSD_R3
2
+ 0.0 0.0 0.0 0.0
3
+ 0.1 0.95 0.72 0.87
4
+ 0.2 0.91 0.87 0.83
5
+ 0.3 1.02 1.01 0.83
6
+ 0.4 0.98 1.0 0.92
7
+ 0.5 0.91 0.91 1.07
8
+ 0.6 0.89 0.96 0.95
9
+ 0.7 1.16 1.0 1.06
10
+ 0.8 0.88 1.07 1.05
11
+ 0.9 0.93 1.22 0.98
12
+ 1.0 1.01 1.18 0.89
13
+ 1.1 0.96 1.22 0.9
14
+ 1.2 0.95 0.99 0.95
15
+ 1.3 1.11 1.09 0.91
16
+ 1.4 1.07 1.03 0.97
17
+ 1.5 0.94 1.12 0.99
18
+ 1.6 1.05 1.07 0.93
19
+ 1.7 1.02 1.09 1.1
20
+ 1.8 1.06 1.06 1.19
21
+ 1.9 0.93 1.0 1.02
22
+ 2.0 1.09 1.04 1.08
23
+ 2.1 1.07 1.13 1.05
24
+ 2.2 1.03 1.31 1.09
25
+ 2.3 1.12 1.22 1.13
26
+ 2.4 1.03 1.25 1.2
27
+ 2.5 1.22 1.3 1.19
28
+ 2.6 1.15 1.3 1.38
29
+ 2.7 1.11 1.44 1.22
30
+ 2.8 1.07 1.45 1.37
31
+ 2.9 1.15 1.48 1.34
32
+ 3.0 1.15 1.33 1.52
33
+ 3.1 0.95 1.21 1.4
34
+ 3.2 1.15 1.31 1.36
35
+ 3.3 1.27 1.31 1.18
36
+ 3.4 1.27 1.28 1.3
37
+ 3.5 1.25 1.42 1.23
38
+ 3.6 1.37 1.38 1.34
39
+ 3.7 1.42 1.36 1.27
40
+ 3.8 1.55 1.34 1.23
41
+ 3.9 1.54 1.44 1.29
42
+ 4.0 1.57 1.43 1.14
43
+ 4.1 1.59 1.52 1.31
44
+ 4.2 1.5 1.38 1.35
45
+ 4.3 1.51 1.29 1.2
46
+ 4.4 1.69 1.28 1.12
47
+ 4.5 1.56 1.29 1.06
48
+ 4.6 1.7 1.3 1.11
49
+ 4.7 1.38 1.26 1.02
50
+ 4.8 1.35 1.38 1.25
51
+ 4.9 1.13 1.35 1.08
52
+ 5.0 1.29 1.36 1.04
53
+ 5.1 1.21 1.28 1.24
54
+ 5.2 1.23 1.27 1.32
55
+ 5.3 1.25 1.39 1.28
56
+ 5.4 1.27 1.34 1.17
57
+ 5.5 1.36 1.3 1.09
58
+ 5.6 1.53 1.3 1.13
59
+ 5.7 1.55 1.41 1.08
60
+ 5.8 1.25 1.36 1.07
61
+ 5.9 1.51 1.42 1.1
62
+ 6.0 1.35 1.37 1.27
63
+ 6.1 1.47 1.36 1.29
64
+ 6.2 1.42 1.44 1.21
65
+ 6.3 1.36 1.58 1.25
66
+ 6.4 1.36 1.44 1.22
67
+ 6.5 1.35 1.65 1.23
68
+ 6.6 1.44 1.52 1.19
69
+ 6.7 1.5 1.7 1.18
70
+ 6.8 1.5 1.58 1.3
71
+ 6.9 1.42 1.56 1.15
72
+ 7.0 1.34 1.46 1.26
73
+ 7.1 1.42 1.59 1.19
74
+ 7.2 1.42 1.7 1.33
75
+ 7.3 1.43 1.62 1.29
76
+ 7.4 1.55 1.6 1.21
77
+ 7.5 1.46 1.61 1.23
78
+ 7.6 1.5 1.61 1.31
79
+ 7.7 1.59 1.51 1.28
80
+ 7.8 1.47 1.53 1.29
81
+ 7.9 1.48 1.47 1.15
82
+ 8.0 1.46 1.55 1.19
83
+ 8.1 1.7 1.63 1.15
84
+ 8.2 1.6 1.59 1.13
85
+ 8.3 1.51 1.56 1.17
86
+ 8.4 1.66 1.46 1.26
87
+ 8.5 1.67 1.54 1.31
88
+ 8.6 1.75 1.57 1.45
89
+ 8.7 1.72 1.57 1.36
90
+ 8.8 1.62 1.64 1.34
91
+ 8.9 1.49 1.58 1.22
92
+ 9.0 1.71 1.4 1.28
93
+ 9.1 1.68 1.53 1.35
94
+ 9.2 1.79 1.49 1.35
95
+ 9.3 1.79 1.52 1.34
96
+ 9.4 1.76 1.48 1.31
97
+ 9.5 1.73 1.46 1.24
98
+ 9.6 1.85 1.48 1.34
99
+ 9.7 1.62 1.53 1.31
100
+ 9.8 1.59 1.66 1.33
101
+ 9.9 1.38 1.67 1.27
102
+ 10.0 1.32 1.69 1.37
103
+ 10.1 1.63 1.65 1.25
104
+ 10.2 1.55 1.61 1.32
105
+ 10.3 1.53 1.52 1.41
106
+ 10.4 1.49 1.67 1.33
107
+ 10.5 1.47 1.62 1.26
108
+ 10.6 1.49 1.73 1.29
109
+ 10.7 1.54 1.54 1.32
110
+ 10.8 1.48 1.65 1.31
111
+ 10.9 1.63 1.65 1.35
112
+ 11.0 1.63 1.58 1.42
113
+ 11.1 1.74 1.74 1.37
114
+ 11.2 1.76 1.69 1.36
115
+ 11.3 1.99 1.64 1.35
116
+ 11.4 2.14 1.55 1.28
117
+ 11.5 2.35 1.5 1.33
118
+ 11.6 2.39 1.53 1.33
119
+ 11.7 2.34 1.54 1.47
120
+ 11.8 2.28 1.36 1.42
121
+ 11.9 2.35 1.45 1.43
122
+ 12.0 2.36 1.4 1.38
123
+ 12.1 2.25 1.55 1.32
124
+ 12.2 1.97 1.59 1.37
125
+ 12.3 1.97 1.53 1.32
126
+ 12.4 1.95 1.51 1.45
127
+ 12.5 1.94 1.41 1.35
128
+ 12.6 2.01 1.48 1.37
129
+ 12.7 2.2 1.51 1.32
130
+ 12.8 1.97 1.49 1.35
131
+ 12.9 2.12 1.45 1.33
132
+ 13.0 2.0 1.38 1.29
133
+ 13.1 2.22 1.42 1.34
134
+ 13.2 2.3 1.43 1.25
135
+ 13.3 2.3 1.44 1.2
136
+ 13.4 2.34 1.38 1.23
137
+ 13.5 2.14 1.46 1.13
138
+ 13.6 2.2 1.53 1.3
139
+ 13.7 2.22 1.54 1.31
140
+ 13.8 2.04 1.5 1.33
141
+ 13.9 2.22 1.57 1.19
142
+ 14.0 2.18 1.46 1.21
143
+ 14.1 2.07 1.44 1.39
144
+ 14.2 2.1 1.5 1.31
145
+ 14.3 2.2 1.4 1.22
146
+ 14.4 2.25 1.54 1.37
147
+ 14.5 2.31 1.54 1.28
148
+ 14.6 2.11 1.55 1.4
149
+ 14.7 2.3 1.41 1.41
150
+ 14.8 2.31 1.4 1.4
151
+ 14.9 2.33 1.47 1.43
152
+ 15.0 2.39 1.39 1.42
153
+ 15.1 2.47 1.7 1.42
154
+ 15.2 2.49 1.48 1.35
155
+ 15.3 2.34 1.51 1.52
156
+ 15.4 2.53 1.79 1.41
157
+ 15.5 2.24 1.64 1.4
158
+ 15.6 2.39 1.61 1.46
159
+ 15.7 2.51 1.67 1.4
160
+ 15.8 2.62 1.76 1.27
161
+ 15.9 2.5 1.76 1.25
162
+ 16.0 2.38 1.63 1.25
163
+ 16.1 2.37 1.7 1.32
164
+ 16.2 2.48 1.66 1.32
165
+ 16.3 2.34 1.62 1.27
166
+ 16.4 2.36 1.64 1.36
167
+ 16.5 2.27 1.78 1.45
168
+ 16.6 2.34 1.72 1.39
169
+ 16.7 2.43 1.71 1.32
170
+ 16.8 2.55 1.7 1.37
171
+ 16.9 2.42 1.78 1.4
172
+ 17.0 2.24 1.61 1.3
173
+ 17.1 2.29 1.57 1.27
174
+ 17.2 2.07 1.86 1.27
175
+ 17.3 2.43 1.55 1.17
176
+ 17.4 2.05 1.66 1.25
177
+ 17.5 2.11 1.7 1.22
178
+ 17.6 2.22 1.68 1.31
179
+ 17.7 2.28 1.7 1.25
180
+ 17.8 2.06 1.67 1.35
181
+ 17.9 2.3 1.64 1.22
182
+ 18.0 2.22 1.63 1.24
183
+ 18.1 2.38 1.58 1.27
184
+ 18.2 2.4 1.53 1.34
185
+ 18.3 2.39 1.69 1.28
186
+ 18.4 2.22 1.62 1.25
187
+ 18.5 2.17 1.54 1.29
188
+ 18.6 2.1 1.78 1.29
189
+ 18.7 2.36 1.88 1.28
190
+ 18.8 2.6 2.05 1.31
191
+ 18.9 2.37 1.89 1.27
192
+ 19.0 2.51 1.9 1.37
193
+ 19.1 2.55 1.97 1.33
194
+ 19.2 2.53 1.86 1.32
195
+ 19.3 2.41 1.8 1.4
196
+ 19.4 2.3 1.75 1.35
197
+ 19.5 2.34 1.93 1.27
198
+ 19.6 2.47 2.03 1.27
199
+ 19.7 2.31 1.78 1.24
200
+ 19.8 2.53 1.96 1.29
201
+ 19.9 2.33 1.86 1.35
202
+ 20.0 2.47 1.75 1.28
203
+ 20.1 2.29 1.75 1.38
204
+ 20.2 2.46 1.77 1.33
205
+ 20.3 2.55 1.68 1.38
206
+ 20.4 2.37 1.76 1.35
207
+ 20.5 2.42 1.7 1.38
208
+ 20.6 2.59 1.78 1.4
209
+ 20.7 2.48 1.83 1.43
210
+ 20.8 2.58 1.7 1.49
211
+ 20.9 2.39 1.73 1.47
212
+ 21.0 2.59 1.7 1.54
213
+ 21.1 2.75 1.88 1.43
214
+ 21.2 2.62 1.69 1.43
215
+ 21.3 2.76 1.83 1.46
216
+ 21.4 2.77 1.96 1.49
217
+ 21.5 2.66 1.98 1.38
218
+ 21.6 2.55 1.9 1.31
219
+ 21.7 2.78 2.07 1.36
220
+ 21.8 3.13 1.96 1.38
221
+ 21.9 2.96 1.86 1.36
222
+ 22.0 2.53 1.96 1.42
223
+ 22.1 2.65 1.95 1.36
224
+ 22.2 2.36 2.06 1.38
225
+ 22.3 2.64 2.05 1.33
226
+ 22.4 2.63 1.95 1.41
227
+ 22.5 3.03 1.97 1.38
228
+ 22.6 3.22 2.06 1.34
229
+ 22.7 3.21 2.22 1.44
230
+ 22.8 2.92 2.09 1.37
231
+ 22.9 2.94 2.19 1.32
232
+ 23.0 2.68 2.18 1.39
233
+ 23.1 2.6 1.96 1.46
234
+ 23.2 2.57 1.92 1.37
235
+ 23.3 2.29 2.11 1.38
236
+ 23.4 2.71 2.09 1.34
237
+ 23.5 2.6 1.83 1.38
238
+ 23.6 2.61 2.09 1.29
239
+ 23.7 2.63 2.1 1.28
240
+ 23.8 3.06 2.14 1.37
241
+ 23.9 2.7 1.89 1.24
242
+ 24.0 2.65 1.92 1.31
243
+ 24.1 2.8 2.11 1.28
244
+ 24.2 2.72 1.9 1.27
245
+ 24.3 2.91 1.75 1.41
246
+ 24.4 3.14 1.84 1.33
247
+ 24.5 3.08 1.72 1.19
248
+ 24.6 2.68 1.79 1.24
249
+ 24.7 2.99 1.78 1.28
250
+ 24.8 3.0 1.76 1.31
251
+ 24.9 3.0 2.04 1.35
252
+ 25.0 2.93 1.79 1.31
253
+ 25.1 2.87 1.86 1.28
254
+ 25.2 2.65 1.99 1.31
255
+ 25.3 2.84 1.88 1.79
256
+ 25.4 2.78 1.83 1.63
257
+ 25.5 3.0 1.97 1.61
258
+ 25.6 2.93 1.72 1.55
259
+ 25.7 2.87 1.88 1.49
260
+ 25.8 2.8 1.78 1.42
261
+ 25.9 2.87 1.83 1.47
262
+ 26.0 2.84 1.87 1.57
263
+ 26.1 2.79 1.97 1.4
264
+ 26.2 2.91 2.0 1.43
265
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+ 71.7 3.45 1.86 2.24
720
+ 71.8 3.74 1.94 2.24
721
+ 71.9 3.84 2.04 2.37
722
+ 72.0 3.89 1.93 2.42
723
+ 72.1 3.79 2.11 2.34
724
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725
+ 72.3 4.07 2.12 2.24
726
+ 72.4 3.7 2.13 2.25
727
+ 72.5 3.86 2.12 2.21
728
+ 72.6 3.35 2.23 2.23
729
+ 72.7 3.17 2.07 2.05
730
+ 72.8 3.33 2.2 1.95
731
+ 72.9 3.3 1.98 2.02
732
+ 73.0 3.63 2.01 2.08
733
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734
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735
+ 73.3 3.82 2.1 2.45
736
+ 73.4 3.63 2.02 2.45
737
+ 73.5 3.92 2.1 2.33
738
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739
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740
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741
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742
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743
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744
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745
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746
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747
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748
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749
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750
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751
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752
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753
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754
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755
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756
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757
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758
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759
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760
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761
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762
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763
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764
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765
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766
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767
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768
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769
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770
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771
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772
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773
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774
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775
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776
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777
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778
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779
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780
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781
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782
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783
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784
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785
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786
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787
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788
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789
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790
+ 78.8 3.19 2.23 2.38
791
+ 78.9 3.1 2.11 2.25
792
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793
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794
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795
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796
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797
+ 79.5 3.28 2.16 2.3
798
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799
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800
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801
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802
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803
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804
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805
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806
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807
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808
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809
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810
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811
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812
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813
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814
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815
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816
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817
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818
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819
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820
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821
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822
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823
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824
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825
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826
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827
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828
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829
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830
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831
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832
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833
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834
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835
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836
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837
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838
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839
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840
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841
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842
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843
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844
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845
+ 84.3 3.19 2.04 2.25
846
+ 84.4 3.15 2.03 2.18
847
+ 84.5 3.18 1.98 2.42
848
+ 84.6 3.13 2.0 2.29
849
+ 84.7 3.16 1.93 2.1
850
+ 84.8 3.06 2.03 2.4
851
+ 84.9 3.11 2.24 2.2
852
+ 85.0 3.06 2.24 2.47
853
+ 85.1 3.27 2.07 2.29
854
+ 85.2 3.08 2.12 2.31
855
+ 85.3 3.22 2.18 2.62
856
+ 85.4 3.34 2.17 2.48
857
+ 85.5 3.13 2.17 2.5
858
+ 85.6 3.05 2.21 2.4
859
+ 85.7 2.99 2.24 2.36
860
+ 85.8 2.94 2.21 2.16
861
+ 85.9 3.07 2.11 2.38
862
+ 86.0 3.35 2.22 2.34
863
+ 86.1 3.38 2.26 2.17
864
+ 86.2 3.55 2.02 2.28
865
+ 86.3 3.3 2.06 2.14
866
+ 86.4 3.19 2.45 2.24
867
+ 86.5 3.23 2.23 2.21
868
+ 86.6 3.05 2.12 2.46
869
+ 86.7 3.1 2.32 2.58
870
+ 86.8 3.22 2.2 2.7
871
+ 86.9 3.35 2.18 2.4
872
+ 87.0 3.49 2.23 2.27
873
+ 87.1 3.36 2.14 2.29
874
+ 87.2 3.26 2.21 2.37
875
+ 87.3 3.56 2.45 2.16
876
+ 87.4 3.63 2.39 2.28
877
+ 87.5 3.49 2.29 2.07
878
+ 87.6 3.62 2.15 2.26
879
+ 87.7 3.71 2.22 2.2
880
+ 87.8 3.49 2.08 2.17
881
+ 87.9 3.66 2.29 2.21
882
+ 88.0 3.82 2.06 2.02
883
+ 88.1 4.01 2.16 2.1
884
+ 88.2 3.79 2.15 2.26
885
+ 88.3 3.48 2.19 2.0
886
+ 88.4 3.75 2.16 2.15
887
+ 88.5 3.81 2.28 2.19
888
+ 88.6 3.72 2.09 2.43
889
+ 88.7 3.87 2.08 2.41
890
+ 88.8 3.85 2.19 2.44
891
+ 88.9 3.74 2.14 2.27
892
+ 89.0 3.47 2.12 2.06
893
+ 89.1 3.46 2.12 2.3
894
+ 89.2 3.42 2.23 2.48
895
+ 89.3 3.24 2.13 2.55
896
+ 89.4 3.58 2.37 2.29
897
+ 89.5 3.37 2.31 2.31
898
+ 89.6 3.23 2.29 2.38
899
+ 89.7 3.45 2.16 2.22
900
+ 89.8 3.46 2.32 2.41
901
+ 89.9 3.6 2.28 2.52
902
+ 90.0 3.74 2.36 2.48
903
+ 90.1 3.64 2.22 2.49
904
+ 90.2 3.47 2.34 2.52
905
+ 90.3 3.3 2.14 2.45
906
+ 90.4 3.21 2.3 2.56
907
+ 90.5 3.4 2.34 2.56
908
+ 90.6 3.45 2.39 2.3
909
+ 90.7 3.56 2.49 2.59
910
+ 90.8 3.56 2.22 2.33
911
+ 90.9 3.74 2.15 2.7
912
+ 91.0 3.89 2.06 2.59
913
+ 91.1 4.18 2.28 2.32
914
+ 91.2 3.84 2.13 2.37
915
+ 91.3 3.87 2.26 2.47
916
+ 91.4 3.68 2.23 2.6
917
+ 91.5 3.76 2.16 2.38
918
+ 91.6 3.64 2.02 2.64
919
+ 91.7 3.85 2.14 2.58
920
+ 91.8 3.83 2.18 2.46
921
+ 91.9 3.81 2.34 2.2
922
+ 92.0 3.72 2.39 2.33
923
+ 92.1 3.66 2.25 2.46
924
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925
+ 92.3 3.85 2.21 2.33
926
+ 92.4 3.99 2.05 2.3
927
+ 92.5 4.04 2.36 2.21
928
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929
+ 92.7 3.82 2.19 2.21
930
+ 92.8 3.71 2.03 2.22
931
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932
+ 93.0 3.59 2.18 2.58
933
+ 93.1 3.58 2.33 2.54
934
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935
+ 93.3 3.86 2.55 2.41
936
+ 93.4 4.03 2.29 2.64
937
+ 93.5 4.2 2.29 2.33
938
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939
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940
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941
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942
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943
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944
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945
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946
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947
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948
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949
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950
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951
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952
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953
+ 95.1 3.95 2.3 2.12
954
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955
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956
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957
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958
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959
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960
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961
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962
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963
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964
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965
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966
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967
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968
+ 96.6 3.68 2.33 2.38
969
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970
+ 96.8 3.88 2.33 2.36
971
+ 96.9 3.86 2.25 2.44
972
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973
+ 97.1 3.94 2.34 2.36
974
+ 97.2 4.15 2.22 2.41
975
+ 97.3 3.99 2.41 2.5
976
+ 97.4 4.26 2.09 2.29
977
+ 97.5 4.19 2.1 2.33
978
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979
+ 97.7 3.82 1.93 2.37
980
+ 97.8 3.55 1.99 2.36
981
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982
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983
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984
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985
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986
+ 98.4 3.98 2.08 2.31
987
+ 98.5 4.14 2.05 2.21
988
+ 98.6 4.09 2.15 2.46
989
+ 98.7 3.93 2.15 2.67
990
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991
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992
+ 99.0 3.82 2.01 2.51
993
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994
+ 99.2 3.64 2.16 2.36
995
+ 99.3 3.67 2.18 2.43
996
+ 99.4 3.91 2.13 2.41
997
+ 99.5 3.75 2.12 2.42
998
+ 99.6 3.38 2.27 2.49
999
+ 99.7 3.29 2.13 2.52
1000
+ 99.8 3.45 2.03 2.22
1001
+ 99.9 3.57 2.19 2.18
1002
+ 100.0 3.54 2.11 2.49
atlas_1000_analysis/1kew_A/1kew_A_RMSF.tsv ADDED
@@ -0,0 +1,362 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ M 1.0 0.78 0.79
3
+ K 0.72 0.62 0.65
4
+ I 0.52 0.48 0.5
5
+ L 0.53 0.43 0.46
6
+ I 0.66 0.44 0.44
7
+ T 0.89 0.48 0.49
8
+ G 1.03 0.59 0.67
9
+ G 0.92 0.66 0.73
10
+ A 1.12 0.72 0.78
11
+ G 1.15 0.69 0.74
12
+ F 0.85 0.57 0.61
13
+ I 0.7 0.55 0.69
14
+ G 0.74 0.6 0.64
15
+ S 0.78 0.57 0.63
16
+ A 0.72 0.54 0.59
17
+ V 0.59 0.47 0.47
18
+ V 0.63 0.53 0.51
19
+ R 0.76 0.6 0.59
20
+ H 0.72 0.58 0.55
21
+ I 0.67 0.56 0.57
22
+ I 0.81 0.75 0.67
23
+ K 0.95 0.87 0.74
24
+ N 0.99 0.82 0.76
25
+ T 0.91 0.72 0.75
26
+ Q 0.92 0.76 0.84
27
+ D 0.85 0.62 0.72
28
+ T 0.71 0.63 0.68
29
+ V 0.59 0.53 0.61
30
+ V 0.68 0.49 0.62
31
+ N 0.82 0.5 0.6
32
+ I 1.12 0.51 0.62
33
+ D 1.59 0.58 0.73
34
+ K 2.04 0.84 1.01
35
+ L 2.37 0.96 1.13
36
+ T 2.76 1.36 1.56
37
+ Y 3.3 1.72 2.04
38
+ A 4.05 2.6 2.4
39
+ G 4.46 1.84 1.84
40
+ N 3.56 1.85 1.32
41
+ L 1.68 1.78 1.08
42
+ E 1.7 2.12 1.18
43
+ S 1.46 2.1 1.02
44
+ L 1.16 1.38 0.94
45
+ S 1.57 1.35 1.22
46
+ D 1.73 1.24 1.3
47
+ I 1.26 1.1 1.02
48
+ S 1.29 1.0 1.18
49
+ E 1.37 1.28 1.33
50
+ S 1.02 0.87 1.02
51
+ N 1.1 0.95 1.03
52
+ R 0.82 0.74 0.8
53
+ Y 0.75 0.62 0.75
54
+ N 0.87 0.61 0.8
55
+ F 1.03 0.59 0.78
56
+ E 1.25 0.63 0.84
57
+ H 1.71 0.98 1.06
58
+ A 1.79 1.13 1.25
59
+ D 1.85 1.15 1.16
60
+ I 1.51 0.95 0.88
61
+ C 1.59 0.95 0.85
62
+ D 1.79 1.2 1.04
63
+ S 1.7 1.07 0.96
64
+ A 1.82 1.02 0.96
65
+ E 1.64 0.92 0.91
66
+ I 1.3 0.71 0.72
67
+ T 1.33 0.7 0.75
68
+ R 1.43 0.78 0.83
69
+ I 1.16 0.7 0.78
70
+ F 1.04 0.64 0.72
71
+ E 1.29 0.75 0.83
72
+ Q 1.28 0.8 0.87
73
+ Y 1.0 0.7 0.81
74
+ Q 0.98 0.65 0.71
75
+ P 0.7 0.57 0.56
76
+ D 0.7 0.56 0.54
77
+ A 0.56 0.5 0.47
78
+ V 0.49 0.38 0.42
79
+ M 0.59 0.37 0.4
80
+ H 0.9 0.42 0.44
81
+ L 0.98 0.49 0.55
82
+ A 1.44 0.68 0.91
83
+ A 2.21 0.95 1.87
84
+ E 1.84 1.16 1.38
85
+ S 1.94 1.19 1.16
86
+ H 1.94 1.02 1.26
87
+ V 2.94 0.94 1.18
88
+ D 3.0 0.99 1.12
89
+ R 2.67 0.92 1.1
90
+ S 3.58 1.02 1.15
91
+ I 5.21 1.3 1.47
92
+ T 4.97 1.36 1.47
93
+ G 3.73 1.37 1.76
94
+ P 2.31 1.53 1.3
95
+ A 2.0 2.05 1.42
96
+ A 1.79 1.34 1.33
97
+ F 1.46 1.03 1.03
98
+ I 1.46 0.87 0.94
99
+ E 1.51 0.99 1.03
100
+ T 1.26 0.95 0.97
101
+ N 1.12 0.79 0.88
102
+ I 1.25 0.77 0.85
103
+ V 1.35 0.8 0.85
104
+ G 1.24 0.72 0.8
105
+ T 1.01 0.59 0.66
106
+ Y 1.07 0.6 0.67
107
+ A 1.18 0.65 0.74
108
+ L 0.99 0.53 0.63
109
+ L 0.86 0.5 0.54
110
+ E 1.03 0.61 0.62
111
+ V 1.05 0.6 0.66
112
+ A 0.89 0.53 0.59
113
+ R 0.99 0.62 0.69
114
+ K 1.15 0.71 0.76
115
+ Y 1.06 0.66 0.71
116
+ W 0.99 0.64 0.7
117
+ S 1.23 0.8 0.92
118
+ A 1.34 0.89 1.04
119
+ L 1.2 0.81 0.95
120
+ G 1.39 1.02 1.19
121
+ E 1.46 1.13 1.24
122
+ D 1.37 1.09 1.18
123
+ K 1.1 0.83 0.94
124
+ K 1.04 0.81 0.88
125
+ N 1.07 0.93 0.97
126
+ N 0.88 0.81 0.9
127
+ F 0.65 0.57 0.65
128
+ R 0.54 0.5 0.57
129
+ F 0.5 0.41 0.46
130
+ H 0.44 0.39 0.45
131
+ H 0.54 0.4 0.47
132
+ I 0.66 0.44 0.65
133
+ S 0.89 0.47 0.64
134
+ T 1.11 0.58 0.74
135
+ D 1.19 0.57 0.84
136
+ E 1.28 0.61 0.89
137
+ V 1.17 0.6 1.05
138
+ Y 1.36 0.56 0.99
139
+ G 1.46 0.67 1.01
140
+ D 1.4 0.78 1.1
141
+ L 1.38 0.72 0.78
142
+ P 2.13 1.19 1.23
143
+ H 2.44 1.65 1.83
144
+ P 3.08 2.01 2.53
145
+ D 3.5 2.74 3.56
146
+ E 3.16 2.55 3.21
147
+ V 3.39 2.22 3.12
148
+ E 4.57 2.88 4.36
149
+ N 5.51 3.26 4.35
150
+ S 4.63 3.31 4.67
151
+ V 3.75 2.5 4.09
152
+ T 3.24 1.94 3.18
153
+ L 2.64 1.37 2.02
154
+ P 1.63 0.97 1.36
155
+ L 1.47 0.72 1.19
156
+ F 1.34 0.56 0.97
157
+ T 1.42 0.74 1.09
158
+ E 1.64 0.97 1.44
159
+ T 1.51 1.12 1.66
160
+ T 1.26 0.73 1.19
161
+ A 1.34 0.8 1.21
162
+ Y 1.33 0.67 1.11
163
+ A 1.41 0.8 1.14
164
+ P 1.33 1.08 2.42
165
+ S 1.62 1.16 2.64
166
+ S 1.51 1.0 1.94
167
+ P 1.5 0.98 1.65
168
+ Y 1.36 0.89 1.43
169
+ S 1.13 0.73 1.19
170
+ A 1.14 0.74 1.16
171
+ S 1.1 0.73 1.06
172
+ K 0.99 0.64 0.85
173
+ A 0.97 0.6 0.79
174
+ S 0.97 0.64 0.83
175
+ S 0.84 0.55 0.68
176
+ D 0.8 0.46 0.54
177
+ H 0.91 0.56 0.66
178
+ L 0.88 0.57 0.64
179
+ V 0.75 0.5 0.54
180
+ R 0.84 0.64 0.72
181
+ A 0.92 0.72 0.8
182
+ W 0.86 0.65 0.69
183
+ R 0.83 0.7 0.73
184
+ R 0.94 0.77 0.83
185
+ T 1.01 0.77 0.82
186
+ Y 1.02 0.78 0.81
187
+ G 0.98 0.8 0.82
188
+ L 0.82 0.63 0.67
189
+ P 0.67 0.51 0.56
190
+ T 0.63 0.46 0.53
191
+ I 0.63 0.46 0.55
192
+ V 0.67 0.47 0.56
193
+ T 0.6 0.42 0.5
194
+ N 0.62 0.42 0.52
195
+ C 0.76 0.47 0.63
196
+ S 1.09 0.54 0.7
197
+ N 0.86 0.66 0.84
198
+ N 0.7 0.58 0.62
199
+ Y 0.67 0.58 0.67
200
+ G 0.76 0.62 0.73
201
+ P 1.03 0.73 0.86
202
+ Y 1.18 0.71 0.91
203
+ H 1.05 0.69 0.81
204
+ F 1.28 0.73 0.87
205
+ P 1.22 0.65 0.8
206
+ E 1.57 0.8 1.02
207
+ K 1.3 0.76 0.9
208
+ L 1.15 0.66 0.85
209
+ I 0.8 0.58 0.72
210
+ P 0.78 0.59 0.68
211
+ L 1.01 0.6 0.69
212
+ V 0.87 0.56 0.68
213
+ I 0.71 0.63 0.69
214
+ L 0.88 0.7 0.76
215
+ N 1.03 0.66 0.8
216
+ A 0.92 0.77 0.84
217
+ L 1.05 0.92 1.06
218
+ E 1.29 1.0 1.09
219
+ G 1.31 1.07 1.14
220
+ K 1.32 0.9 1.03
221
+ P 1.36 0.92 1.1
222
+ L 1.34 0.81 1.0
223
+ P 1.82 0.89 1.31
224
+ I 1.97 0.82 1.34
225
+ Y 2.28 0.93 1.49
226
+ G 2.66 1.0 1.62
227
+ K 2.54 0.91 1.37
228
+ G 2.01 0.73 0.92
229
+ D 2.11 0.69 0.83
230
+ Q 1.88 0.64 0.75
231
+ I 1.53 0.52 0.61
232
+ R 1.31 0.53 0.66
233
+ D 1.08 0.52 0.75
234
+ W 0.98 0.59 0.77
235
+ L 0.69 0.57 0.67
236
+ Y 0.61 0.52 0.64
237
+ V 0.59 0.48 0.6
238
+ E 0.65 0.51 0.62
239
+ D 0.63 0.47 0.56
240
+ H 0.57 0.43 0.49
241
+ A 0.58 0.45 0.5
242
+ R 0.62 0.47 0.5
243
+ A 0.58 0.45 0.5
244
+ L 0.54 0.47 0.5
245
+ H 0.59 0.54 0.54
246
+ M 0.63 0.51 0.56
247
+ V 0.56 0.5 0.59
248
+ V 0.58 0.64 0.68
249
+ T 0.68 0.67 0.71
250
+ E 0.78 0.73 0.81
251
+ G 0.71 0.61 0.74
252
+ K 0.79 0.68 0.73
253
+ A 0.8 0.68 0.78
254
+ G 0.76 0.67 0.76
255
+ E 0.72 0.64 0.71
256
+ T 0.68 0.55 0.69
257
+ Y 0.65 0.46 0.61
258
+ N 0.64 0.45 0.57
259
+ I 0.67 0.5 0.63
260
+ G 0.91 0.63 0.81
261
+ G 1.31 1.01 1.12
262
+ H 1.84 0.95 0.85
263
+ N 1.47 1.4 0.84
264
+ E 1.65 1.01 0.73
265
+ K 1.33 0.88 0.64
266
+ K 1.56 0.69 0.62
267
+ N 1.42 0.63 0.69
268
+ L 1.59 0.64 0.7
269
+ D 1.49 0.65 0.64
270
+ V 1.13 0.65 0.58
271
+ V 1.09 0.58 0.61
272
+ F 1.28 0.61 0.71
273
+ T 1.17 0.67 0.69
274
+ I 0.9 0.64 0.62
275
+ C 1.05 0.64 0.76
276
+ D 1.26 0.72 0.88
277
+ L 1.11 0.75 0.83
278
+ L 1.04 0.85 0.87
279
+ D 1.3 0.99 1.15
280
+ E 1.63 1.16 1.26
281
+ I 1.48 1.14 1.21
282
+ V 1.7 1.29 1.32
283
+ P 2.16 1.99 1.78
284
+ K 1.92 1.96 1.8
285
+ A 2.8 2.05 2.18
286
+ T 1.94 1.7 1.83
287
+ S 1.53 1.26 1.5
288
+ Y 1.18 0.89 1.07
289
+ R 1.5 1.02 1.17
290
+ E 1.67 1.12 1.37
291
+ Q 1.32 0.98 1.13
292
+ I 1.54 0.84 1.14
293
+ T 1.95 0.91 1.4
294
+ Y 2.37 0.97 1.56
295
+ V 2.72 1.07 1.82
296
+ A 3.52 1.32 2.07
297
+ D 3.75 1.68 2.07
298
+ R 4.17 1.77 2.36
299
+ P 4.24 1.99 3.23
300
+ G 3.48 2.09 3.64
301
+ H 2.79 1.27 2.13
302
+ D 2.2 0.72 0.94
303
+ R 1.68 0.6 0.7
304
+ R 1.45 0.56 0.71
305
+ Y 1.62 0.59 0.79
306
+ A 1.68 0.64 0.79
307
+ I 1.43 0.58 0.79
308
+ D 1.55 0.56 0.84
309
+ A 1.52 0.61 0.8
310
+ G 1.61 0.63 1.19
311
+ K 1.03 0.56 0.86
312
+ I 0.85 0.55 0.74
313
+ S 1.02 0.64 0.87
314
+ R 1.08 0.7 0.98
315
+ E 1.0 0.63 0.92
316
+ L 0.89 0.61 0.82
317
+ G 1.02 0.69 0.89
318
+ W 0.9 0.62 0.74
319
+ K 1.03 0.71 0.8
320
+ P 0.87 0.66 0.74
321
+ L 0.92 0.71 0.78
322
+ E 0.96 0.92 0.82
323
+ T 1.19 0.8 0.99
324
+ F 1.04 0.74 0.92
325
+ E 1.17 0.89 1.24
326
+ S 1.15 0.83 1.13
327
+ G 0.87 0.74 1.0
328
+ I 0.85 0.71 0.99
329
+ R 1.08 0.8 1.16
330
+ K 1.04 0.82 1.17
331
+ T 0.82 0.73 1.04
332
+ V 0.89 0.72 1.1
333
+ E 1.2 0.82 1.26
334
+ W 1.19 0.81 1.16
335
+ Y 1.05 0.72 0.95
336
+ L 1.27 0.8 1.3
337
+ A 1.62 0.92 1.53
338
+ N 1.62 0.89 1.3
339
+ T 1.73 1.16 1.24
340
+ Q 2.07 1.14 1.37
341
+ W 1.8 0.9 1.26
342
+ V 1.49 0.93 1.23
343
+ N 1.86 1.04 1.26
344
+ N 2.2 1.07 1.46
345
+ V 2.0 1.1 1.58
346
+ K 1.94 1.14 1.53
347
+ S 2.31 1.23 1.83
348
+ G 2.89 1.33 1.99
349
+ A 3.26 1.26 1.79
350
+ Y 2.5 0.95 1.32
351
+ Q 2.69 0.99 1.5
352
+ S 3.51 1.13 1.73
353
+ W 3.23 1.0 1.33
354
+ I 3.11 0.9 1.24
355
+ E 3.89 1.08 1.72
356
+ Q 4.3 1.27 1.82
357
+ N 4.02 1.29 1.61
358
+ Y 4.76 1.29 1.78
359
+ E 5.58 1.56 2.41
360
+ G 5.47 2.33 2.98
361
+ R 5.25 2.66 2.96
362
+ Q 6.49 2.99 4.46
atlas_1000_analysis/1kew_A/1kew_A_contacts.tsv ADDED
@@ -0,0 +1,362 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ M 0 0 0 0 - - - -
3
+ K 0 0 0 0 - - - -
4
+ I 0 0 0 0 - - - -
5
+ L 0 0 0 0 - - - -
6
+ I 0 0 0 0 - - - -
7
+ T 0 1 0 0 - A:NAD,1400 - -
8
+ G 0 1 0 0 - A:NAD,1400 - -
9
+ G 0 1 0 0 - A:NAD,1400 - -
10
+ A 0 1 0 0 - A:NAD,1400 - -
11
+ G 0 1 0 0 - A:NAD,1400 - -
12
+ F 0 1 0 0 - A:NAD,1400 - -
13
+ I 0 1 0 0 - A:NAD,1400 - -
14
+ G 0 1 0 0 - A:NAD,1400 - -
15
+ S 0 0 0 0 - - - -
16
+ A 0 0 0 0 - - - -
17
+ V 0 0 0 0 - - - -
18
+ V 0 0 0 0 - - - -
19
+ R 0 0 0 0 - - - -
20
+ H 0 0 0 0 - - - -
21
+ I 0 0 0 0 - - - -
22
+ I 0 0 0 0 - - - -
23
+ K 0 0 0 0 - - - -
24
+ N 0 0 0 0 - - - -
25
+ T 0 0 0 0 - - - -
26
+ Q 0 0 0 0 - - - -
27
+ D 0 0 0 0 - - - -
28
+ T 0 0 0 0 - - - -
29
+ V 0 0 0 0 - - - -
30
+ V 0 0 0 0 - - - -
31
+ N 0 0 0 0 - - - -
32
+ I 0 0 0 0 - - - -
33
+ D 0 1 0 0 - A:NAD,1400 - -
34
+ K 0 1 0 0 - A:NAD,1400 - -
35
+ L 0 1 0 0 - A:NAD,1400 - -
36
+ T 0 1 0 0 - A:NAD,1400 - -
37
+ Y 0 0 0 0 - - - -
38
+ A 0 1 0 0 - A:NAD,1400 - -
39
+ G 0 1 0 0 - A:NAD,1400 - -
40
+ N 0 0 0 0 - - - -
41
+ L 0 0 0 0 - - - -
42
+ E 0 0 0 0 - - - -
43
+ S 0 0 0 0 - - - -
44
+ L 0 0 0 0 - - - -
45
+ S 0 0 0 0 - - - -
46
+ D 0 0 0 0 - - - -
47
+ I 0 0 0 0 - - - -
48
+ S 0 0 0 0 - - - -
49
+ E 0 0 0 0 - - - -
50
+ S 0 0 0 0 - - - -
51
+ N 0 0 0 0 - - - -
52
+ R 0 0 0 0 - - - -
53
+ Y 0 0 0 0 - - - -
54
+ N 0 0 0 0 - - - -
55
+ F 0 0 0 0 - - - -
56
+ E 0 0 0 0 - - - -
57
+ H 0 0 0 0 - - - -
58
+ A 0 1 0 0 - A:NAD,1400 - -
59
+ D 0 1 0 0 - A:NAD,1400 - -
60
+ I 0 1 0 0 - A:NAD,1400 - -
61
+ C 0 1 0 0 - A:NAD,1400 - -
62
+ D 0 0 0 0 - - - -
63
+ S 0 0 0 0 - - - -
64
+ A 0 0 0 0 - - - -
65
+ E 0 0 0 0 - - - -
66
+ I 0 0 0 0 - - - -
67
+ T 0 0 0 0 - - - -
68
+ R 0 0 0 0 - - - -
69
+ I 0 0 0 0 - - - -
70
+ F 0 0 0 0 - - - -
71
+ E 0 0 0 0 - - - -
72
+ Q 0 0 0 0 - - - -
73
+ Y 0 0 0 0 - - - -
74
+ Q 0 0 0 0 - - - -
75
+ P 0 0 0 0 - - - -
76
+ D 0 0 0 0 - - - -
77
+ A 0 0 0 0 - - - -
78
+ V 0 0 0 0 - - - -
79
+ M 0 0 0 0 - - - -
80
+ H 0 0 0 0 - - - -
81
+ L 0 1 0 0 - A:NAD,1400 - -
82
+ A 0 1 0 0 - A:NAD,1400 - -
83
+ A 0 1 0 0 - A:NAD,1400 - -
84
+ E 0 1 0 0 - A:NAD,1400 - -
85
+ S 0 1 0 0 - A:NAD,1400 - -
86
+ H 0 1 0 0 - A:TYD,2600 - -
87
+ V 0 1 0 0 - A:TYD,2600 - -
88
+ D 0 0 0 0 - - - -
89
+ R 0 0 0 0 - - - -
90
+ S 0 0 0 0 - - - -
91
+ I 2 0 0 0 B:THR,184;B:TYR,185 - - -
92
+ T 1 0 0 0 B:TYR,185 - - -
93
+ G 0 0 0 0 - - - -
94
+ P 3 0 0 0 B:TYR,105;B:TRP,181;B:TYR,185 - - -
95
+ A 1 0 0 0 B:TYR,105 - - -
96
+ A 0 0 0 0 - - - -
97
+ F 0 0 0 0 - - - -
98
+ I 0 0 0 0 - - - -
99
+ E 0 0 0 0 - - - -
100
+ T 0 1 0 0 - A:NAD,1400 - -
101
+ N 0 0 0 0 - - - -
102
+ I 0 0 0 0 - - - -
103
+ V 1 0 0 0 B:ILE,97 - - -
104
+ G 0 0 0 0 - - - -
105
+ T 0 0 0 0 - - - -
106
+ Y 1 0 0 0 B:ILE,97 - - -
107
+ A 0 0 0 0 - - - -
108
+ L 0 0 0 0 - - - -
109
+ L 0 0 0 0 - - - -
110
+ E 0 0 0 0 - - - -
111
+ V 0 0 0 0 - - - -
112
+ A 0 0 0 0 - - - -
113
+ R 0 0 0 0 - - - -
114
+ K 0 0 0 0 - - - -
115
+ Y 0 0 0 0 - - - -
116
+ W 0 0 0 0 - - - -
117
+ S 0 0 0 0 - - - -
118
+ A 0 0 0 0 - - - -
119
+ L 0 0 0 0 - - - -
120
+ G 0 0 0 0 - - - -
121
+ E 0 0 0 0 - - - -
122
+ D 0 0 0 0 - - - -
123
+ K 0 0 0 0 - - - -
124
+ K 0 0 0 0 - - - -
125
+ N 0 0 0 0 - - - -
126
+ N 0 0 0 0 - - - -
127
+ F 0 0 0 0 - - - -
128
+ R 0 0 0 0 - - - -
129
+ F 0 0 0 0 - - - -
130
+ H 0 0 0 0 - - - -
131
+ H 0 0 0 0 - - - -
132
+ I 0 1 0 0 - A:NAD,1400 - -
133
+ S 0 1 0 0 - A:NAD,1400 - -
134
+ T 0 1 0 0 - A:NAD,1400 - -
135
+ D 0 0 0 0 - - - -
136
+ E 0 0 0 0 - - - -
137
+ V 0 0 0 0 - - - -
138
+ Y 0 0 0 0 - - - -
139
+ G 0 0 0 0 - - - -
140
+ D 1 0 0 0 B:ARG,183 - - -
141
+ L 0 0 0 0 - - - -
142
+ P 0 0 0 0 - - - -
143
+ H 0 0 0 0 - - - -
144
+ P 0 0 0 0 - - - -
145
+ D 0 0 0 0 - - - -
146
+ E 0 0 0 0 - - - -
147
+ V 0 0 0 0 - - - -
148
+ E 0 0 0 0 - - - -
149
+ N 0 0 0 0 - - - -
150
+ S 0 0 0 0 - - - -
151
+ V 0 0 0 0 - - - -
152
+ T 0 0 0 0 - - - -
153
+ L 0 0 0 0 - - - -
154
+ P 0 0 0 0 - - - -
155
+ L 0 0 0 0 - - - -
156
+ F 0 0 0 0 - - - -
157
+ T 0 0 0 0 - - - -
158
+ E 0 1 0 0 - A:GOL,1474 - -
159
+ T 0 1 0 0 - A:GOL,1474 - -
160
+ T 0 0 0 0 - - - -
161
+ A 2 0 0 0 B:THR,158;B:ALA,160 - - -
162
+ Y 2 0 0 0 B:TYR,161;B:HIS,176 - - -
163
+ A 1 0 0 0 B:HIS,176 - - -
164
+ P 2 0 0 0 B:HIS,176;B:ALA,180 - - -
165
+ S 4 0 0 0 B:ARG,179;B:ALA,180;B:ARG,183;B:THR,184 - - -
166
+ S 2 0 0 0 B:ALA,180;B:THR,184 - - -
167
+ P 4 0 0 0 B:LEU,177;B:ALA,180;B:TRP,181;B:THR,184 - - -
168
+ Y 0 0 0 0 - - - -
169
+ S 0 0 0 0 - - - -
170
+ A 3 0 0 0 B:HIS,176;B:LEU,177;B:ALA,180 - - -
171
+ S 1 0 0 0 B:LEU,177 - - -
172
+ K 0 0 0 0 - - - -
173
+ A 1 0 0 0 B:HIS,176 - - -
174
+ S 3 0 0 0 B:ALA,169;B:SER,173;B:HIS,176 - - -
175
+ S 0 0 0 0 - - - -
176
+ D 0 0 0 0 - - - -
177
+ H 3 0 0 0 B:PRO,163;B:ALA,169;B:SER,173 - - -
178
+ L 1 0 0 0 B:ALA,169 - - -
179
+ V 0 0 0 0 - - - -
180
+ R 1 0 0 0 B:PRO,163 - - -
181
+ A 5 0 0 0 B:PRO,163;B:SER,164;B:SER,165;B:PRO,166;B:ALA,169 - - -
182
+ W 1 0 0 0 B:SER,164 - - -
183
+ R 0 0 0 0 - - - -
184
+ R 2 0 0 0 B:SER,164;B:GLY,299 - - -
185
+ T 5 0 0 0 B:SER,164;B:SER,165;B:PRO,166;B:PRO,298;B:GLY,299 - - -
186
+ Y 1 0 0 0 B:PRO,298 - - -
187
+ G 0 0 0 0 - - - -
188
+ L 0 0 0 0 - - - -
189
+ P 0 0 0 0 - - - -
190
+ T 0 0 0 0 - - - -
191
+ I 0 0 0 0 - - - -
192
+ V 0 0 0 0 - - - -
193
+ T 0 0 0 0 - - - -
194
+ N 0 0 0 0 - - - -
195
+ C 0 1 0 0 - A:NAD,1400 - -
196
+ S 0 1 0 0 - A:NAD,1400 - -
197
+ N 0 2 0 0 - A:TYD,2600;A:NAD,1400 - -
198
+ N 0 1 0 0 - A:NAD,1400 - -
199
+ Y 0 0 0 0 - - - -
200
+ G 0 0 0 0 - - - -
201
+ P 0 0 0 0 - - - -
202
+ Y 0 0 0 0 - - - -
203
+ H 0 0 0 0 - - - -
204
+ F 0 0 0 0 - - - -
205
+ P 0 0 0 0 - - - -
206
+ E 0 1 0 0 - A:TYD,2600 - -
207
+ K 0 1 0 0 - A:TYD,2600 - -
208
+ L 0 1 0 0 - A:TYD,2600 - -
209
+ I 0 0 0 0 - - - -
210
+ P 0 0 0 0 - - - -
211
+ L 0 0 0 0 - - - -
212
+ V 0 0 0 0 - - - -
213
+ I 0 0 0 0 - - - -
214
+ L 0 0 0 0 - - - -
215
+ N 0 0 0 0 - - - -
216
+ A 0 0 0 0 - - - -
217
+ L 0 0 0 0 - - - -
218
+ E 0 0 0 0 - - - -
219
+ G 0 0 0 0 - - - -
220
+ K 0 0 0 0 - - - -
221
+ P 0 0 0 0 - - - -
222
+ L 0 0 0 0 - - - -
223
+ P 0 1 0 0 - A:TYD,2600 - -
224
+ I 0 1 0 0 - A:TYD,2600 - -
225
+ Y 0 1 0 0 - A:TYD,2600 - -
226
+ G 0 1 0 0 - A:GOL,1473 - -
227
+ K 0 1 0 0 - A:GOL,1473 - -
228
+ G 0 1 0 0 - A:TYD,2600 - -
229
+ D 0 0 0 0 - - - -
230
+ Q 0 1 0 0 - A:TYD,2600 - -
231
+ I 0 0 0 0 - - - -
232
+ R 0 0 0 0 - - - -
233
+ D 0 0 0 0 - - - -
234
+ W 0 0 0 0 - - - -
235
+ L 0 0 0 0 - - - -
236
+ Y 0 0 0 0 - - - -
237
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238
+ E 0 0 0 0 - - - -
239
+ D 0 0 0 0 - - - -
240
+ H 0 0 0 0 - - - -
241
+ A 0 0 0 0 - - - -
242
+ R 0 0 0 0 - - - -
243
+ A 0 0 0 0 - - - -
244
+ L 0 0 0 0 - - - -
245
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246
+ M 0 0 0 0 - - - -
247
+ V 0 0 0 0 - - - -
248
+ V 0 0 0 0 - - - -
249
+ T 0 0 0 0 - - - -
250
+ E 0 0 0 0 - - - -
251
+ G 0 0 0 0 - - - -
252
+ K 0 0 0 0 - - - -
253
+ A 0 0 0 0 - - - -
254
+ G 0 1 0 0 - A:GOL,1474 - -
255
+ E 0 1 0 0 - A:GOL,1474 - -
256
+ T 0 1 0 0 - A:GOL,1474 - -
257
+ Y 0 0 0 0 - - - -
258
+ N 0 0 0 0 - - - -
259
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260
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1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
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21
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22
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64
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65
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66
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67
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68
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69
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70
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72
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85
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86
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87
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88
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89
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90
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91
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92
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93
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95
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96
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97
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98
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99
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100
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101
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102
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167
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168
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169
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170
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171
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172
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+ Q Q 361 361 361 0 0 0 0 0
atlas_1000_analysis/1kew_A/1kew_A_gyrate.tsv ADDED
@@ -0,0 +1,1001 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 20.37 20.42 20.42
3
+ 0.2 20.41 20.46 20.37
4
+ 0.3 20.42 20.5 20.43
5
+ 0.4 20.56 20.45 20.38
6
+ 0.5 20.58 20.49 20.43
7
+ 0.6 20.5 20.41 20.4
8
+ 0.7 20.45 20.46 20.5
9
+ 0.8 20.46 20.43 20.5
10
+ 0.9 20.46 20.57 20.45
11
+ 1.0 20.51 20.48 20.41
12
+ 1.1 20.48 20.48 20.46
13
+ 1.2 20.51 20.51 20.4
14
+ 1.3 20.58 20.46 20.5
15
+ 1.4 20.57 20.46 20.48
16
+ 1.5 20.54 20.48 20.47
17
+ 1.6 20.55 20.54 20.54
18
+ 1.7 20.48 20.53 20.52
19
+ 1.8 20.56 20.55 20.59
20
+ 1.9 20.61 20.49 20.55
21
+ 2.0 20.61 20.49 20.49
22
+ 2.1 20.56 20.53 20.49
23
+ 2.2 20.63 20.54 20.48
24
+ 2.3 20.57 20.65 20.46
25
+ 2.4 20.5 20.58 20.45
26
+ 2.5 20.56 20.44 20.53
27
+ 2.6 20.59 20.5 20.53
28
+ 2.7 20.53 20.61 20.48
29
+ 2.8 20.59 20.6 20.51
30
+ 2.9 20.55 20.62 20.47
31
+ 3.0 20.57 20.6 20.43
32
+ 3.1 20.52 20.65 20.56
33
+ 3.2 20.51 20.67 20.63
34
+ 3.3 20.67 20.68 20.49
35
+ 3.4 20.64 20.67 20.53
36
+ 3.5 20.53 20.75 20.48
37
+ 3.6 20.6 20.69 20.5
38
+ 3.7 20.66 20.66 20.49
39
+ 3.8 20.7 20.56 20.54
40
+ 3.9 20.67 20.63 20.53
41
+ 4.0 20.61 20.55 20.49
42
+ 4.1 20.6 20.67 20.52
43
+ 4.2 20.65 20.62 20.59
44
+ 4.3 20.63 20.65 20.55
45
+ 4.4 20.63 20.58 20.56
46
+ 4.5 20.65 20.66 20.51
47
+ 4.6 20.71 20.65 20.41
48
+ 4.7 20.65 20.66 20.4
49
+ 4.8 20.62 20.7 20.54
50
+ 4.9 20.7 20.57 20.45
51
+ 5.0 20.62 20.58 20.53
52
+ 5.1 20.63 20.69 20.38
53
+ 5.2 20.71 20.66 20.56
54
+ 5.3 20.71 20.62 20.5
55
+ 5.4 20.63 20.67 20.47
56
+ 5.5 20.56 20.65 20.44
57
+ 5.6 20.73 20.66 20.45
58
+ 5.7 20.79 20.75 20.49
59
+ 5.8 20.67 20.59 20.48
60
+ 5.9 20.69 20.72 20.47
61
+ 6.0 20.69 20.71 20.54
62
+ 6.1 20.76 20.65 20.54
63
+ 6.2 20.7 20.68 20.58
64
+ 6.3 20.65 20.72 20.53
65
+ 6.4 20.7 20.72 20.51
66
+ 6.5 20.67 20.65 20.54
67
+ 6.6 20.68 20.75 20.54
68
+ 6.7 20.69 20.75 20.45
69
+ 6.8 20.73 20.72 20.54
70
+ 6.9 20.69 20.75 20.55
71
+ 7.0 20.69 20.76 20.55
72
+ 7.1 20.6 20.73 20.46
73
+ 7.2 20.52 20.7 20.47
74
+ 7.3 20.65 20.73 20.41
75
+ 7.4 20.62 20.68 20.46
76
+ 7.5 20.57 20.71 20.53
77
+ 7.6 20.69 20.64 20.56
78
+ 7.7 20.61 20.59 20.53
79
+ 7.8 20.62 20.69 20.55
80
+ 7.9 20.68 20.7 20.55
81
+ 8.0 20.74 20.6 20.57
82
+ 8.1 20.7 20.71 20.55
83
+ 8.2 20.65 20.72 20.56
84
+ 8.3 20.63 20.82 20.53
85
+ 8.4 20.62 20.72 20.44
86
+ 8.5 20.6 20.72 20.46
87
+ 8.6 20.63 20.74 20.58
88
+ 8.7 20.69 20.81 20.54
89
+ 8.8 20.73 20.68 20.46
90
+ 8.9 20.64 20.75 20.53
91
+ 9.0 20.69 20.7 20.44
92
+ 9.1 20.71 20.72 20.44
93
+ 9.2 20.77 20.64 20.51
94
+ 9.3 20.75 20.67 20.45
95
+ 9.4 20.74 20.74 20.45
96
+ 9.5 20.7 20.72 20.53
97
+ 9.6 20.74 20.75 20.52
98
+ 9.7 20.64 20.82 20.5
99
+ 9.8 20.57 20.71 20.42
100
+ 9.9 20.56 20.67 20.48
101
+ 10.0 20.6 20.66 20.46
102
+ 10.1 20.6 20.64 20.43
103
+ 10.2 20.59 20.78 20.5
104
+ 10.3 20.55 20.71 20.52
105
+ 10.4 20.6 20.77 20.46
106
+ 10.5 20.59 20.68 20.55
107
+ 10.6 20.62 20.74 20.47
108
+ 10.7 20.55 20.65 20.51
109
+ 10.8 20.56 20.76 20.49
110
+ 10.9 20.62 20.74 20.55
111
+ 11.0 20.61 20.62 20.52
112
+ 11.1 20.7 20.74 20.64
113
+ 11.2 20.75 20.7 20.56
114
+ 11.3 20.74 20.77 20.61
115
+ 11.4 20.66 20.74 20.56
116
+ 11.5 20.61 20.71 20.63
117
+ 11.6 20.65 20.7 20.62
118
+ 11.7 20.71 20.62 20.59
119
+ 11.8 20.66 20.71 20.54
120
+ 11.9 20.72 20.64 20.67
121
+ 12.0 20.63 20.71 20.52
122
+ 12.1 20.66 20.66 20.57
123
+ 12.2 20.67 20.68 20.64
124
+ 12.3 20.64 20.73 20.65
125
+ 12.4 20.68 20.63 20.61
126
+ 12.5 20.66 20.66 20.58
127
+ 12.6 20.74 20.64 20.51
128
+ 12.7 20.82 20.69 20.49
129
+ 12.8 20.7 20.69 20.57
130
+ 12.9 20.72 20.6 20.58
131
+ 13.0 20.75 20.59 20.49
132
+ 13.1 20.77 20.66 20.44
133
+ 13.2 20.81 20.58 20.56
134
+ 13.3 20.75 20.56 20.6
135
+ 13.4 20.79 20.63 20.5
136
+ 13.5 20.7 20.59 20.53
137
+ 13.6 20.81 20.59 20.49
138
+ 13.7 20.72 20.58 20.55
139
+ 13.8 20.68 20.59 20.59
140
+ 13.9 20.65 20.65 20.49
141
+ 14.0 20.73 20.61 20.5
142
+ 14.1 20.85 20.65 20.52
143
+ 14.2 20.77 20.63 20.5
144
+ 14.3 20.68 20.54 20.5
145
+ 14.4 20.67 20.67 20.63
146
+ 14.5 20.82 20.66 20.6
147
+ 14.6 20.78 20.6 20.59
148
+ 14.7 20.79 20.62 20.61
149
+ 14.8 20.74 20.61 20.53
150
+ 14.9 20.83 20.7 20.57
151
+ 15.0 20.85 20.6 20.58
152
+ 15.1 20.89 20.74 20.59
153
+ 15.2 20.92 20.64 20.6
154
+ 15.3 20.8 20.67 20.56
155
+ 15.4 20.89 20.76 20.5
156
+ 15.5 20.91 20.7 20.55
157
+ 15.6 20.91 20.7 20.48
158
+ 15.7 20.89 20.74 20.51
159
+ 15.8 20.83 20.79 20.53
160
+ 15.9 20.83 20.85 20.54
161
+ 16.0 20.68 20.68 20.52
162
+ 16.1 20.76 20.67 20.42
163
+ 16.2 20.74 20.71 20.43
164
+ 16.3 20.69 20.72 20.53
165
+ 16.4 20.75 20.81 20.54
166
+ 16.5 20.77 20.76 20.5
167
+ 16.6 20.77 20.74 20.44
168
+ 16.7 20.89 20.73 20.57
169
+ 16.8 20.91 20.75 20.5
170
+ 16.9 20.73 20.79 20.46
171
+ 17.0 20.71 20.7 20.54
172
+ 17.1 20.77 20.74 20.55
173
+ 17.2 20.78 20.68 20.53
174
+ 17.3 20.65 20.7 20.56
175
+ 17.4 20.69 20.68 20.59
176
+ 17.5 20.64 20.69 20.47
177
+ 17.6 20.74 20.8 20.53
178
+ 17.7 20.62 20.67 20.47
179
+ 17.8 20.62 20.81 20.46
180
+ 17.9 20.65 20.7 20.6
181
+ 18.0 20.64 20.73 20.56
182
+ 18.1 20.7 20.68 20.57
183
+ 18.2 20.63 20.65 20.54
184
+ 18.3 20.67 20.72 20.53
185
+ 18.4 20.68 20.74 20.54
186
+ 18.5 20.66 20.72 20.5
187
+ 18.6 20.67 20.7 20.52
188
+ 18.7 20.62 20.76 20.45
189
+ 18.8 20.71 20.69 20.6
190
+ 18.9 20.67 20.76 20.49
191
+ 19.0 20.75 20.7 20.52
192
+ 19.1 20.64 20.82 20.51
193
+ 19.2 20.59 20.69 20.41
194
+ 19.3 20.67 20.78 20.53
195
+ 19.4 20.69 20.74 20.59
196
+ 19.5 20.59 20.77 20.52
197
+ 19.6 20.59 20.75 20.55
198
+ 19.7 20.55 20.71 20.49
199
+ 19.8 20.62 20.73 20.52
200
+ 19.9 20.74 20.71 20.49
201
+ 20.0 20.68 20.62 20.46
202
+ 20.1 20.7 20.72 20.52
203
+ 20.2 20.71 20.62 20.55
204
+ 20.3 20.75 20.65 20.51
205
+ 20.4 20.7 20.74 20.5
206
+ 20.5 20.7 20.66 20.53
207
+ 20.6 20.63 20.73 20.47
208
+ 20.7 20.78 20.69 20.5
209
+ 20.8 20.74 20.82 20.56
210
+ 20.9 20.63 20.81 20.52
211
+ 21.0 20.74 20.83 20.51
212
+ 21.1 20.69 20.82 20.47
213
+ 21.2 20.68 20.77 20.39
214
+ 21.3 20.75 20.82 20.47
215
+ 21.4 20.69 20.84 20.44
216
+ 21.5 20.71 20.87 20.49
217
+ 21.6 20.79 20.89 20.5
218
+ 21.7 20.68 20.86 20.4
219
+ 21.8 20.7 20.76 20.43
220
+ 21.9 20.78 20.8 20.51
221
+ 22.0 20.72 20.76 20.53
222
+ 22.1 20.71 20.82 20.55
223
+ 22.2 20.75 20.91 20.55
224
+ 22.3 20.75 20.79 20.54
225
+ 22.4 20.77 20.79 20.43
226
+ 22.5 20.72 20.81 20.44
227
+ 22.6 20.8 20.85 20.51
228
+ 22.7 20.72 20.87 20.49
229
+ 22.8 20.66 20.85 20.49
230
+ 22.9 20.75 20.87 20.54
231
+ 23.0 20.7 20.83 20.48
232
+ 23.1 20.68 20.77 20.56
233
+ 23.2 20.76 20.75 20.46
234
+ 23.3 20.72 20.72 20.45
235
+ 23.4 20.64 20.82 20.56
236
+ 23.5 20.64 20.83 20.55
237
+ 23.6 20.63 20.9 20.58
238
+ 23.7 20.71 20.82 20.56
239
+ 23.8 20.68 20.81 20.55
240
+ 23.9 20.79 20.83 20.51
241
+ 24.0 20.79 20.83 20.54
242
+ 24.1 20.8 20.82 20.47
243
+ 24.2 20.8 20.76 20.5
244
+ 24.3 20.68 20.75 20.61
245
+ 24.4 20.63 20.76 20.51
246
+ 24.5 20.77 20.74 20.66
247
+ 24.6 20.71 20.67 20.6
248
+ 24.7 20.75 20.74 20.6
249
+ 24.8 20.66 20.68 20.55
250
+ 24.9 20.77 20.82 20.54
251
+ 25.0 20.69 20.81 20.59
252
+ 25.1 20.74 20.72 20.63
253
+ 25.2 20.79 20.72 20.68
254
+ 25.3 20.77 20.66 20.82
255
+ 25.4 20.77 20.67 20.81
256
+ 25.5 20.9 20.77 20.69
257
+ 25.6 20.85 20.78 20.75
258
+ 25.7 20.86 20.75 20.7
259
+ 25.8 20.84 20.69 20.64
260
+ 25.9 20.82 20.77 20.79
261
+ 26.0 20.84 20.81 20.78
262
+ 26.1 20.82 20.78 20.72
263
+ 26.2 20.83 20.83 20.64
264
+ 26.3 20.8 20.74 20.68
265
+ 26.4 20.84 20.82 20.65
266
+ 26.5 20.8 20.82 20.67
267
+ 26.6 20.65 20.77 20.68
268
+ 26.7 20.7 20.71 20.69
269
+ 26.8 20.7 20.72 20.63
270
+ 26.9 20.81 20.75 20.67
271
+ 27.0 20.75 20.71 20.62
272
+ 27.1 20.79 20.75 20.67
273
+ 27.2 20.67 20.7 20.61
274
+ 27.3 20.61 20.73 20.72
275
+ 27.4 20.78 20.76 20.73
276
+ 27.5 20.73 20.77 20.62
277
+ 27.6 20.72 20.75 20.66
278
+ 27.7 20.68 20.69 20.79
279
+ 27.8 20.68 20.81 20.67
280
+ 27.9 20.72 20.74 20.68
281
+ 28.0 20.76 20.82 20.66
282
+ 28.1 20.72 20.72 20.73
283
+ 28.2 20.79 20.8 20.71
284
+ 28.3 20.79 20.78 20.74
285
+ 28.4 20.69 20.7 20.58
286
+ 28.5 20.69 20.75 20.6
287
+ 28.6 20.62 20.74 20.62
288
+ 28.7 20.75 20.7 20.64
289
+ 28.8 20.81 20.67 20.62
290
+ 28.9 20.77 20.75 20.68
291
+ 29.0 20.71 20.79 20.72
292
+ 29.1 20.88 20.75 20.7
293
+ 29.2 20.79 20.76 20.69
294
+ 29.3 20.7 20.78 20.61
295
+ 29.4 20.93 20.82 20.63
296
+ 29.5 20.82 20.71 20.69
297
+ 29.6 20.81 20.8 20.65
298
+ 29.7 20.79 20.72 20.7
299
+ 29.8 20.78 20.78 20.71
300
+ 29.9 20.8 20.71 20.73
301
+ 30.0 20.81 20.8 20.67
302
+ 30.1 20.75 20.8 20.71
303
+ 30.2 20.88 20.76 20.75
304
+ 30.3 20.78 20.75 20.75
305
+ 30.4 20.88 20.79 20.72
306
+ 30.5 20.8 20.78 20.66
307
+ 30.6 20.92 20.82 20.63
308
+ 30.7 20.84 20.77 20.68
309
+ 30.8 20.74 20.83 20.67
310
+ 30.9 20.84 20.78 20.63
311
+ 31.0 20.79 20.66 20.68
312
+ 31.1 20.85 20.66 20.62
313
+ 31.2 20.82 20.73 20.69
314
+ 31.3 20.8 20.77 20.56
315
+ 31.4 20.8 20.71 20.62
316
+ 31.5 20.83 20.67 20.69
317
+ 31.6 20.84 20.68 20.69
318
+ 31.7 20.82 20.74 20.59
319
+ 31.8 20.81 20.79 20.66
320
+ 31.9 20.79 20.68 20.6
321
+ 32.0 20.98 20.81 20.63
322
+ 32.1 20.9 20.78 20.68
323
+ 32.2 20.82 20.82 20.66
324
+ 32.3 20.87 20.81 20.64
325
+ 32.4 20.86 20.81 20.64
326
+ 32.5 20.88 20.71 20.71
327
+ 32.6 20.8 20.77 20.62
328
+ 32.7 20.83 20.8 20.66
329
+ 32.8 20.93 20.83 20.66
330
+ 32.9 20.86 20.74 20.72
331
+ 33.0 20.92 20.86 20.64
332
+ 33.1 20.87 20.83 20.69
333
+ 33.2 20.9 20.82 20.63
334
+ 33.3 21.01 20.74 20.62
335
+ 33.4 20.9 20.86 20.69
336
+ 33.5 20.87 20.76 20.68
337
+ 33.6 20.79 20.79 20.66
338
+ 33.7 20.84 20.76 20.71
339
+ 33.8 20.9 20.74 20.69
340
+ 33.9 20.83 20.72 20.75
341
+ 34.0 20.83 20.74 20.76
342
+ 34.1 20.77 20.74 20.69
343
+ 34.2 20.89 20.77 20.75
344
+ 34.3 20.87 20.68 20.71
345
+ 34.4 20.83 20.65 20.7
346
+ 34.5 20.8 20.75 20.61
347
+ 34.6 20.87 20.71 20.72
348
+ 34.7 20.81 20.73 20.73
349
+ 34.8 20.9 20.75 20.71
350
+ 34.9 20.88 20.76 20.66
351
+ 35.0 20.85 20.83 20.7
352
+ 35.1 20.84 20.83 20.66
353
+ 35.2 20.91 20.79 20.73
354
+ 35.3 20.94 20.82 20.88
355
+ 35.4 20.87 20.78 20.69
356
+ 35.5 20.8 20.76 20.72
357
+ 35.6 20.76 20.7 20.7
358
+ 35.7 20.87 20.65 20.67
359
+ 35.8 20.81 20.78 20.65
360
+ 35.9 20.8 20.74 20.66
361
+ 36.0 20.86 20.69 20.65
362
+ 36.1 20.88 20.68 20.58
363
+ 36.2 20.78 20.76 20.65
364
+ 36.3 20.77 20.71 20.62
365
+ 36.4 20.81 20.69 20.67
366
+ 36.5 20.79 20.67 20.76
367
+ 36.6 20.87 20.78 20.68
368
+ 36.7 20.89 20.7 20.69
369
+ 36.8 20.88 20.67 20.74
370
+ 36.9 20.87 20.67 20.66
371
+ 37.0 20.9 20.74 20.69
372
+ 37.1 20.83 20.6 20.79
373
+ 37.2 20.83 20.75 20.72
374
+ 37.3 20.83 20.78 20.71
375
+ 37.4 20.89 20.68 20.6
376
+ 37.5 20.83 20.69 20.69
377
+ 37.6 20.91 20.83 20.74
378
+ 37.7 20.88 20.81 20.66
379
+ 37.8 20.99 20.78 20.75
380
+ 37.9 20.77 20.73 20.66
381
+ 38.0 20.89 20.73 20.7
382
+ 38.1 20.88 20.71 20.7
383
+ 38.2 20.77 20.64 20.72
384
+ 38.3 20.86 20.66 20.68
385
+ 38.4 20.82 20.67 20.62
386
+ 38.5 20.88 20.6 20.71
387
+ 38.6 20.79 20.63 20.75
388
+ 38.7 20.75 20.67 20.66
389
+ 38.8 20.8 20.69 20.73
390
+ 38.9 20.83 20.77 20.67
391
+ 39.0 20.92 20.71 20.68
392
+ 39.1 20.79 20.79 20.63
393
+ 39.2 20.79 20.76 20.67
394
+ 39.3 20.87 20.68 20.7
395
+ 39.4 20.87 20.76 20.63
396
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+ 84.6 20.99 20.76 20.84
848
+ 84.7 21.09 20.71 20.81
849
+ 84.8 21.08 20.81 20.93
850
+ 84.9 21.0 20.82 20.78
851
+ 85.0 21.02 20.86 20.78
852
+ 85.1 21.06 20.77 20.84
853
+ 85.2 20.97 20.83 20.86
854
+ 85.3 21.01 20.83 20.95
855
+ 85.4 21.02 20.73 20.9
856
+ 85.5 21.05 20.71 20.93
857
+ 85.6 20.96 20.75 20.99
858
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859
+ 85.8 21.01 20.78 20.92
860
+ 85.9 21.1 20.71 20.94
861
+ 86.0 21.21 20.81 20.89
862
+ 86.1 21.08 20.71 20.93
863
+ 86.2 21.07 20.78 20.77
864
+ 86.3 21.17 20.72 20.9
865
+ 86.4 21.01 20.83 20.87
866
+ 86.5 21.15 20.75 20.85
867
+ 86.6 21.09 20.75 20.92
868
+ 86.7 21.09 20.87 20.76
869
+ 86.8 21.21 20.81 20.75
870
+ 86.9 21.19 20.78 20.9
871
+ 87.0 21.16 20.78 20.78
872
+ 87.1 21.25 20.71 20.78
873
+ 87.2 21.18 20.85 20.76
874
+ 87.3 21.14 20.81 20.86
875
+ 87.4 21.25 20.84 20.85
876
+ 87.5 21.25 20.81 20.76
877
+ 87.6 21.17 20.75 20.87
878
+ 87.7 21.28 20.77 20.8
879
+ 87.8 21.26 20.69 20.8
880
+ 87.9 21.27 20.77 20.77
881
+ 88.0 21.38 20.68 20.71
882
+ 88.1 21.34 20.74 20.86
883
+ 88.2 21.41 20.84 20.78
884
+ 88.3 21.2 20.88 20.74
885
+ 88.4 21.3 20.71 20.83
886
+ 88.5 21.48 20.81 20.88
887
+ 88.6 21.35 20.72 20.86
888
+ 88.7 21.41 20.77 20.93
889
+ 88.8 21.32 20.75 20.87
890
+ 88.9 21.43 20.75 20.92
891
+ 89.0 21.24 20.79 20.83
892
+ 89.1 21.3 20.88 20.71
893
+ 89.2 21.19 20.86 20.81
894
+ 89.3 21.16 20.77 20.81
895
+ 89.4 21.28 20.82 20.73
896
+ 89.5 21.23 20.79 20.85
897
+ 89.6 21.17 20.74 20.73
898
+ 89.7 21.16 20.82 20.82
899
+ 89.8 21.16 20.86 20.82
900
+ 89.9 21.32 20.84 20.88
901
+ 90.0 21.33 20.84 20.87
902
+ 90.1 21.38 20.83 20.87
903
+ 90.2 21.2 20.93 20.86
904
+ 90.3 21.21 20.75 20.78
905
+ 90.4 21.19 20.91 20.91
906
+ 90.5 21.19 20.79 20.86
907
+ 90.6 21.22 20.78 20.86
908
+ 90.7 21.35 20.82 20.84
909
+ 90.8 21.27 20.79 20.82
910
+ 90.9 21.42 20.73 20.92
911
+ 91.0 21.45 20.74 20.88
912
+ 91.1 21.48 20.86 20.93
913
+ 91.2 21.37 20.83 20.88
914
+ 91.3 21.44 20.87 20.79
915
+ 91.4 21.41 20.83 20.83
916
+ 91.5 21.32 20.83 20.93
917
+ 91.6 21.29 20.79 20.97
918
+ 91.7 21.34 20.8 21.02
919
+ 91.8 21.32 20.78 20.91
920
+ 91.9 21.34 20.88 20.93
921
+ 92.0 21.39 20.86 21.03
922
+ 92.1 21.4 20.76 20.94
923
+ 92.2 21.56 20.82 20.85
924
+ 92.3 21.43 20.82 20.9
925
+ 92.4 21.44 20.8 21.01
926
+ 92.5 21.47 20.84 20.97
927
+ 92.6 21.53 20.83 20.79
928
+ 92.7 21.43 20.85 20.9
929
+ 92.8 21.37 20.89 20.92
930
+ 92.9 21.42 20.85 20.87
931
+ 93.0 21.37 20.87 20.94
932
+ 93.1 21.41 20.96 20.95
933
+ 93.2 21.42 20.94 20.92
934
+ 93.3 21.38 20.88 20.93
935
+ 93.4 21.42 20.84 21.03
936
+ 93.5 21.35 20.85 20.91
937
+ 93.6 21.32 20.88 20.83
938
+ 93.7 21.29 20.84 20.94
939
+ 93.8 21.35 20.83 20.88
940
+ 93.9 21.42 20.88 20.85
941
+ 94.0 21.31 20.78 20.93
942
+ 94.1 21.29 20.79 21.02
943
+ 94.2 21.27 20.81 20.94
944
+ 94.3 21.3 20.83 21.03
945
+ 94.4 21.29 20.83 21.01
946
+ 94.5 21.19 20.8 21.03
947
+ 94.6 21.22 20.81 20.91
948
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949
+ 94.8 21.26 20.82 20.88
950
+ 94.9 21.23 20.91 20.91
951
+ 95.0 21.26 20.86 20.91
952
+ 95.1 21.3 20.8 20.93
953
+ 95.2 21.22 20.89 20.9
954
+ 95.3 21.3 20.83 20.89
955
+ 95.4 21.3 20.84 20.94
956
+ 95.5 21.3 20.91 20.96
957
+ 95.6 21.25 20.82 20.9
958
+ 95.7 21.17 20.84 20.87
959
+ 95.8 21.29 20.88 20.93
960
+ 95.9 21.27 20.81 20.9
961
+ 96.0 21.36 20.77 20.94
962
+ 96.1 21.38 20.88 21.06
963
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964
+ 96.3 21.37 20.84 20.91
965
+ 96.4 21.35 20.92 20.92
966
+ 96.5 21.35 20.95 20.97
967
+ 96.6 21.35 20.94 20.93
968
+ 96.7 21.39 20.87 20.92
969
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970
+ 96.9 21.34 20.88 20.92
971
+ 97.0 21.37 20.87 21.01
972
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973
+ 97.2 21.47 20.88 20.9
974
+ 97.3 21.35 20.88 20.88
975
+ 97.4 21.44 20.88 20.95
976
+ 97.5 21.25 20.82 21.0
977
+ 97.6 21.44 20.71 20.83
978
+ 97.7 21.39 20.75 20.84
979
+ 97.8 21.21 20.77 20.95
980
+ 97.9 21.24 20.76 20.97
981
+ 98.0 21.33 20.86 20.89
982
+ 98.1 21.29 20.77 20.82
983
+ 98.2 21.43 20.8 20.84
984
+ 98.3 21.44 20.79 20.9
985
+ 98.4 21.51 20.79 20.91
986
+ 98.5 21.34 20.8 20.93
987
+ 98.6 21.4 20.84 20.92
988
+ 98.7 21.36 20.76 21.01
989
+ 98.8 21.4 20.76 20.98
990
+ 98.9 21.39 20.73 20.85
991
+ 99.0 21.27 20.71 21.0
992
+ 99.1 21.34 20.75 20.85
993
+ 99.2 21.32 20.74 20.9
994
+ 99.3 21.25 20.79 20.91
995
+ 99.4 21.35 20.75 20.92
996
+ 99.5 21.26 20.81 20.91
997
+ 99.6 21.16 20.91 20.93
998
+ 99.7 21.08 20.75 20.87
999
+ 99.8 21.13 20.81 20.83
1000
+ 99.9 21.18 20.74 20.85
1001
+ 100.0 21.27 20.8 20.84
atlas_1000_analysis/1kew_A/1kew_A_pLDDT.tsv ADDED
@@ -0,0 +1,362 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
+ M 95.97
3
+ K 98.56
4
+ I 98.88
5
+ L 98.91
6
+ I 98.93
7
+ T 98.91
8
+ G 98.52
9
+ G 98.34
10
+ A 97.95
11
+ G 97.49
12
+ F 98.42
13
+ I 98.8
14
+ G 98.75
15
+ S 98.72
16
+ A 98.88
17
+ V 98.91
18
+ V 98.88
19
+ R 98.8
20
+ H 98.82
21
+ I 98.81
22
+ I 98.7
23
+ K 98.55
24
+ N 98.49
25
+ T 98.48
26
+ Q 98.03
27
+ D 98.57
28
+ T 98.72
29
+ V 98.89
30
+ V 98.86
31
+ N 98.84
32
+ I 98.79
33
+ D 98.66
34
+ K 97.34
35
+ L 95.53
36
+ T 91.62
37
+ Y 87.66
38
+ A 88.22
39
+ G 90.9
40
+ N 92.95
41
+ L 95.34
42
+ E 94.95
43
+ S 95.93
44
+ L 97.85
45
+ S 96.17
46
+ D 95.98
47
+ I 97.33
48
+ S 95.63
49
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50
+ S 98.4
51
+ N 97.88
52
+ R 98.54
53
+ Y 98.74
54
+ N 98.67
55
+ F 98.62
56
+ E 98.54
57
+ H 98.26
58
+ A 98.34
59
+ D 98.53
60
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61
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62
+ D 98.56
63
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64
+ A 98.54
65
+ E 98.68
66
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67
+ T 98.83
68
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69
+ I 98.83
70
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71
+ E 98.51
72
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73
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74
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75
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76
+ D 98.73
77
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78
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79
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80
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81
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82
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83
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84
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85
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86
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87
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88
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89
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90
+ S 96.14
91
+ I 93.63
92
+ T 92.92
93
+ G 94.0
94
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95
+ A 98.06
96
+ A 96.77
97
+ F 98.26
98
+ I 98.56
99
+ E 98.58
100
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101
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102
+ I 98.79
103
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104
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105
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106
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107
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108
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109
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110
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111
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112
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113
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114
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115
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116
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117
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118
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119
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120
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121
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122
+ D 94.13
123
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124
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125
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126
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127
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128
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129
+ F 98.91
130
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131
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132
+ I 98.89
133
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134
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135
+ D 98.37
136
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137
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138
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139
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140
+ D 97.55
141
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142
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143
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144
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145
+ D 92.49
146
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147
+ V 89.46
148
+ E 86.07
149
+ N 80.72
150
+ S 81.11
151
+ V 86.85
152
+ T 90.89
153
+ L 94.65
154
+ P 95.82
155
+ L 97.99
156
+ F 98.62
157
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158
+ E 98.64
159
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160
+ T 98.55
161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
+ A 98.85
182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
+ T 98.93
194
+ N 98.84
195
+ C 98.52
196
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197
+ N 98.42
198
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199
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200
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201
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202
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203
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204
+ F 94.96
205
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206
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207
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208
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209
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210
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211
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212
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213
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214
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215
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216
+ A 98.35
217
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218
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219
+ G 96.21
220
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221
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222
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223
+ P 94.92
224
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225
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226
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227
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228
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229
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230
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231
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232
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233
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234
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235
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236
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237
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238
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239
+ D 98.86
240
+ H 98.9
241
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242
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243
+ A 98.9
244
+ L 98.93
245
+ H 98.8
246
+ M 98.76
247
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248
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249
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250
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251
+ G 98.16
252
+ K 98.29
253
+ A 97.99
254
+ G 98.03
255
+ E 98.51
256
+ T 98.83
257
+ Y 98.89
258
+ N 98.87
259
+ I 98.85
260
+ G 98.16
261
+ G 97.33
262
+ H 94.88
263
+ N 97.5
264
+ E 98.1
265
+ K 98.49
266
+ K 98.55
267
+ N 98.5
268
+ L 98.54
269
+ D 98.75
270
+ V 98.81
271
+ V 98.81
272
+ F 98.84
273
+ T 98.84
274
+ I 98.87
275
+ C 98.83
276
+ D 98.77
277
+ L 98.81
278
+ L 98.74
279
+ D 98.67
280
+ E 98.43
281
+ I 98.36
282
+ V 97.64
283
+ P 96.79
284
+ K 96.32
285
+ A 96.17
286
+ T 97.03
287
+ S 98.13
288
+ Y 98.63
289
+ R 98.41
290
+ E 98.33
291
+ Q 98.14
292
+ I 98.38
293
+ T 97.29
294
+ Y 96.18
295
+ V 94.74
296
+ A 94.02
297
+ D 94.82
298
+ R 93.92
299
+ P 93.04
300
+ G 93.96
301
+ H 94.33
302
+ D 97.5
303
+ R 96.71
304
+ R 98.33
305
+ Y 98.45
306
+ A 98.2
307
+ I 98.28
308
+ D 98.53
309
+ A 98.18
310
+ G 98.49
311
+ K 98.74
312
+ I 98.74
313
+ S 98.56
314
+ R 98.57
315
+ E 98.66
316
+ L 98.56
317
+ G 98.44
318
+ W 98.55
319
+ K 98.29
320
+ P 98.13
321
+ L 98.21
322
+ E 98.29
323
+ T 98.44
324
+ F 98.68
325
+ E 98.52
326
+ S 98.59
327
+ G 98.74
328
+ I 98.84
329
+ R 98.82
330
+ K 98.81
331
+ T 98.85
332
+ V 98.85
333
+ E 98.75
334
+ W 98.66
335
+ Y 98.6
336
+ L 98.38
337
+ A 98.43
338
+ N 97.76
339
+ T 96.01
340
+ Q 94.17
341
+ W 94.9
342
+ V 94.58
343
+ N 92.57
344
+ N 91.03
345
+ V 89.87
346
+ K 86.64
347
+ S 84.57
348
+ G 76.65
349
+ A 74.23
350
+ Y 72.71
351
+ Q 73.54
352
+ S 78.84
353
+ W 76.94
354
+ I 66.39
355
+ E 77.3
356
+ Q 78.14
357
+ N 75.22
358
+ Y 72.71
359
+ E 63.3
360
+ G 59.4
361
+ R 46.33
362
+ Q 38.01
atlas_1000_analysis/1kew_A/README.txt ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ These trajectories and corresponding analysis were downloaded from the ATLAS database (https://www.dsimb.inserm.fr/ATLAS).
2
+
3
+ ATLAS gathers standardized molecular dynamics simulations of protein structures accompanied by their analysis in the form of interactive diagrams and trajectory visualization. All the raw trajectories as well as the results of analysis are available for download.
4
+
5
+
6
+ • ARCHIVE CONTENT •
7
+ Protein structure and trajectory files:
8
+ - PDB_Name.pdb: Protein structure in PDB format used to launch the molecular dynamics (after energy minimisation and equilibrations).
9
+ - PDB_Name_corresp.tsv: Correspondence between the author residue number (PDB file / CIF file) and the new numbering (starting from 1).
10
+ - PDB_Name_R{1,2,3}.tpr: File containing the starting structure of the simulation, the molecular topology and all the simulation parameters.
11
+ - PDB_Name_R{1,2,3}.xtc: MD trajectory without solvent molecules. Each trajectory is of 100 ns with frames saved every 100 ps (1,000 frames in total).
12
+
13
+ Results of MD simulation analysis:
14
+ - PDB_Name_Bfactor.tsv: Experimental B-factor values of the initial PDB structure (in Ų).
15
+ - PDB_Name_RMSF.tsv: RMSF values for the 3 MD replicates (in Å).
16
+ - PDB_Name_Neq.tsv: Local deformability index Neq for the 3 MD replicates.
17
+ - PDB_Name_RMSD.tsv: RMSD values for the 3 MD replicates (in Å / ns).
18
+ - PDB_Name_gyr.tsv: Gyration radius values for the 3 MD replicates (in Å / ns).
19
+ - PDB_Name_contacts.tsv: Residue-level interactions co-crystallized with the protein of interest (chain, ligands, ions and nucleotides within 6 Å threshold of the α-carbon of the residue).
20
+ - PDB_Name_pLDDT.tsv: AlphaFold2 pLDDT. pLDDT is the per-residue prediction confidence metric, not a flexibility measurement.
21
+
22
+ See the ATLAS about page (https://www.dsimb.inserm.fr/ATLAS/about.html) for details.
23
+
24
+ • MOLECULAR DYNAMICS PARAMETERS •
25
+ Download the ATLAS GROMACS molecular dynamics parameters (.mdp) and force-field files (CHARMM36m) with https://www.dsimb.inserm.fr/ATLAS/data/download/ATLAS_parameters.zip or using the REST API with `curl -X 'GET' 'https://www.dsimb.inserm.fr/ATLAS/api/MD_parameters' -o MD_parameters.zip`
26
+
27
+
28
+ • LICENSE •
29
+ The ATLAS database is released under a Creative Commons Attribution-NonCommercial 4.0 International license (CC-BY-NC). This license is one of the Creative Commons licenses and allows users to share and adapt the dataset if they give credit to the copyright holder and do not use the dataset for any commercial purposes. See https://creativecommons.org/licenses/by-nc/4.0/ for details.
30
+ Please contact us for commercial use.
31
+
32
+
33
+ • CONTACTS •
34
+ For scientific collaboration, please contact:
35
+ Tatiana GALOCHKINA, Associate Professor, Université Paris Cité
36
+ tatiana.galochkina (at) u-paris.fr
37
+ or
38
+ Jean-Christophe GELLY, Professor, Université Paris Cité
39
+ jean-christophe.gelly (at) u-paris.fr
40
+
atlas_1000_analysis/1kew_A/extract.done ADDED
@@ -0,0 +1 @@
 
 
1
+ ok
atlas_1000_analysis/1l2p_A/1l2p_A.pdb ADDED
@@ -0,0 +1,1019 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK GENERATED BY TRJCONV
2
+ TITLE Protein in water t= 0.00000 step= 0
3
+ REMARK THIS IS A SIMULATION BOX
4
+ CRYST1 61.478 35.333 107.649 90.00 90.00 90.00 P 1 1
5
+ MODEL 1
6
+ ATOM 1 N THR 1 15.650 14.150 11.280 1.00 0.00 N
7
+ ATOM 2 H1 THR 1 16.592 14.470 11.580 1.00 0.00 H
8
+ ATOM 3 H2 THR 1 15.490 13.314 11.878 1.00 0.00 H
9
+ ATOM 4 H3 THR 1 15.730 13.930 10.268 1.00 0.00 H
10
+ ATOM 5 CA THR 1 14.620 15.200 11.490 1.00 0.00 C
11
+ ATOM 6 HA THR 1 14.600 15.792 10.588 1.00 0.00 H
12
+ ATOM 7 CB THR 1 13.280 14.520 11.790 1.00 0.00 C
13
+ ATOM 8 HB THR 1 12.410 15.180 11.590 1.00 0.00 H
14
+ ATOM 9 OG1 THR 1 13.220 13.890 13.090 1.00 0.00 O
15
+ ATOM 10 HG1 THR 1 12.468 13.308 12.960 1.00 0.00 H
16
+ ATOM 11 CG2 THR 1 13.030 13.330 10.800 1.00 0.00 C
17
+ ATOM 12 1HG2 THR 1 13.510 12.400 11.170 1.00 0.00 H
18
+ ATOM 13 2HG2 THR 1 11.968 13.030 10.670 1.00 0.00 H
19
+ ATOM 14 3HG2 THR 1 13.410 13.770 9.852 1.00 0.00 H
20
+ ATOM 15 C THR 1 14.940 16.150 12.610 1.00 0.00 C
21
+ ATOM 16 O THR 1 15.740 15.990 13.500 1.00 0.00 O
22
+ ATOM 17 N ASP 2 14.220 17.260 12.600 1.00 0.00 N
23
+ ATOM 18 HN ASP 2 13.620 17.350 11.810 1.00 0.00 H
24
+ ATOM 19 CA ASP 2 14.260 18.330 13.470 1.00 0.00 C
25
+ ATOM 20 HA ASP 2 15.276 18.692 13.530 1.00 0.00 H
26
+ ATOM 21 CB ASP 2 13.320 19.440 12.970 1.00 0.00 C
27
+ ATOM 22 HB1 ASP 2 12.462 18.940 12.470 1.00 0.00 H
28
+ ATOM 23 HB2 ASP 2 13.000 20.212 13.702 1.00 0.00 H
29
+ ATOM 24 CG ASP 2 14.040 20.190 11.890 1.00 0.00 C
30
+ ATOM 25 OD1 ASP 2 15.290 20.350 11.960 1.00 0.00 O
31
+ ATOM 26 OD2 ASP 2 13.310 20.610 10.960 1.00 0.00 O
32
+ ATOM 27 C ASP 2 13.870 17.890 14.840 1.00 0.00 C
33
+ ATOM 28 O ASP 2 14.500 18.260 15.840 1.00 0.00 O
34
+ ATOM 29 N GLN 3 12.830 17.040 15.020 1.00 0.00 N
35
+ ATOM 30 HN GLN 3 12.216 16.868 14.254 1.00 0.00 H
36
+ ATOM 31 CA GLN 3 12.370 16.450 16.200 1.00 0.00 C
37
+ ATOM 32 HA GLN 3 12.140 17.258 16.878 1.00 0.00 H
38
+ ATOM 33 CB GLN 3 11.040 15.670 15.890 1.00 0.00 C
39
+ ATOM 34 HB1 GLN 3 10.208 16.292 15.498 1.00 0.00 H
40
+ ATOM 35 HB2 GLN 3 11.250 14.930 15.090 1.00 0.00 H
41
+ ATOM 36 CG GLN 3 10.470 14.910 17.120 1.00 0.00 C
42
+ ATOM 37 HG1 GLN 3 11.202 14.228 17.602 1.00 0.00 H
43
+ ATOM 38 HG2 GLN 3 10.110 15.602 17.912 1.00 0.00 H
44
+ ATOM 39 CD GLN 3 9.240 13.960 16.800 1.00 0.00 C
45
+ ATOM 40 OE1 GLN 3 9.220 13.390 15.710 1.00 0.00 O
46
+ ATOM 41 NE2 GLN 3 8.250 13.760 17.660 1.00 0.00 N
47
+ ATOM 42 1HE2 GLN 3 8.280 14.138 18.586 1.00 0.00 H
48
+ ATOM 43 2HE2 GLN 3 7.508 13.168 17.348 1.00 0.00 H
49
+ ATOM 44 C GLN 3 13.290 15.470 16.890 1.00 0.00 C
50
+ ATOM 45 O GLN 3 13.640 15.610 18.080 1.00 0.00 O
51
+ ATOM 46 N LEU 4 13.880 14.490 16.130 1.00 0.00 N
52
+ ATOM 47 HN LEU 4 13.510 14.280 15.228 1.00 0.00 H
53
+ ATOM 48 CA LEU 4 14.990 13.680 16.600 1.00 0.00 C
54
+ ATOM 49 HA LEU 4 14.780 13.198 17.544 1.00 0.00 H
55
+ ATOM 50 CB LEU 4 15.240 12.570 15.520 1.00 0.00 C
56
+ ATOM 51 HB1 LEU 4 15.270 13.070 14.528 1.00 0.00 H
57
+ ATOM 52 HB2 LEU 4 16.238 12.092 15.620 1.00 0.00 H
58
+ ATOM 53 CG LEU 4 14.200 11.450 15.360 1.00 0.00 C
59
+ ATOM 54 HG LEU 4 13.166 11.792 15.140 1.00 0.00 H
60
+ ATOM 55 CD1 LEU 4 14.510 10.630 14.030 1.00 0.00 C
61
+ ATOM 56 1HD1 LEU 4 15.594 10.402 14.110 1.00 0.00 H
62
+ ATOM 57 2HD1 LEU 4 13.878 9.718 14.010 1.00 0.00 H
63
+ ATOM 58 3HD1 LEU 4 14.230 11.170 13.100 1.00 0.00 H
64
+ ATOM 59 CD2 LEU 4 14.310 10.480 16.610 1.00 0.00 C
65
+ ATOM 60 1HD2 LEU 4 14.038 11.074 17.508 1.00 0.00 H
66
+ ATOM 61 2HD2 LEU 4 13.538 9.688 16.510 1.00 0.00 H
67
+ ATOM 62 3HD2 LEU 4 15.306 10.022 16.790 1.00 0.00 H
68
+ ATOM 63 C LEU 4 16.220 14.460 16.960 1.00 0.00 C
69
+ ATOM 64 O LEU 4 16.890 14.180 17.980 1.00 0.00 O
70
+ ATOM 65 N LYS 5 16.550 15.500 16.160 1.00 0.00 N
71
+ ATOM 66 HN LYS 5 15.952 15.720 15.392 1.00 0.00 H
72
+ ATOM 67 CA LYS 5 17.650 16.370 16.410 1.00 0.00 C
73
+ ATOM 68 HA LYS 5 18.478 15.692 16.560 1.00 0.00 H
74
+ ATOM 69 CB LYS 5 17.760 17.530 15.430 1.00 0.00 C
75
+ ATOM 70 HB1 LYS 5 17.962 17.128 14.414 1.00 0.00 H
76
+ ATOM 71 HB2 LYS 5 16.908 18.232 15.300 1.00 0.00 H
77
+ ATOM 72 CG LYS 5 18.950 18.480 15.740 1.00 0.00 C
78
+ ATOM 73 HG1 LYS 5 18.720 19.180 16.570 1.00 0.00 H
79
+ ATOM 74 HG2 LYS 5 19.848 17.892 16.030 1.00 0.00 H
80
+ ATOM 75 CD LYS 5 19.230 19.360 14.480 1.00 0.00 C
81
+ ATOM 76 HD1 LYS 5 19.690 18.592 13.822 1.00 0.00 H
82
+ ATOM 77 HD2 LYS 5 18.258 19.782 14.150 1.00 0.00 H
83
+ ATOM 78 CE LYS 5 20.260 20.480 14.670 1.00 0.00 C
84
+ ATOM 79 HE1 LYS 5 20.180 21.194 15.516 1.00 0.00 H
85
+ ATOM 80 HE2 LYS 5 21.286 20.112 14.890 1.00 0.00 H
86
+ ATOM 81 NZ LYS 5 20.490 21.310 13.410 1.00 0.00 N
87
+ ATOM 82 HZ1 LYS 5 21.446 21.718 13.410 1.00 0.00 H
88
+ ATOM 83 HZ2 LYS 5 20.370 20.632 12.632 1.00 0.00 H
89
+ ATOM 84 HZ3 LYS 5 19.784 22.046 13.210 1.00 0.00 H
90
+ ATOM 85 C LYS 5 17.470 17.160 17.770 1.00 0.00 C
91
+ ATOM 86 O LYS 5 18.400 17.150 18.580 1.00 0.00 O
92
+ ATOM 87 N LYS 6 16.190 17.670 18.010 1.00 0.00 N
93
+ ATOM 88 HN LYS 6 15.602 17.670 17.204 1.00 0.00 H
94
+ ATOM 89 CA LYS 6 15.850 18.280 19.310 1.00 0.00 C
95
+ ATOM 90 HA LYS 6 16.572 19.052 19.530 1.00 0.00 H
96
+ ATOM 91 CB LYS 6 14.520 19.020 19.340 1.00 0.00 C
97
+ ATOM 92 HB1 LYS 6 14.610 19.802 18.558 1.00 0.00 H
98
+ ATOM 93 HB2 LYS 6 13.670 18.380 19.020 1.00 0.00 H
99
+ ATOM 94 CG LYS 6 14.210 19.760 20.610 1.00 0.00 C
100
+ ATOM 95 HG1 LYS 6 14.240 19.042 21.458 1.00 0.00 H
101
+ ATOM 96 HG2 LYS 6 14.996 20.546 20.600 1.00 0.00 H
102
+ ATOM 97 CD LYS 6 12.810 20.420 20.530 1.00 0.00 C
103
+ ATOM 98 HD1 LYS 6 12.690 21.264 19.818 1.00 0.00 H
104
+ ATOM 99 HD2 LYS 6 12.090 19.620 20.250 1.00 0.00 H
105
+ ATOM 100 CE LYS 6 12.410 20.990 21.870 1.00 0.00 C
106
+ ATOM 101 HE1 LYS 6 12.690 20.330 22.720 1.00 0.00 H
107
+ ATOM 102 HE2 LYS 6 12.940 21.948 22.060 1.00 0.00 H
108
+ ATOM 103 NZ LYS 6 10.930 21.380 22.010 1.00 0.00 N
109
+ ATOM 104 HZ1 LYS 6 10.940 22.402 21.820 1.00 0.00 H
110
+ ATOM 105 HZ2 LYS 6 10.490 20.900 21.200 1.00 0.00 H
111
+ ATOM 106 HZ3 LYS 6 10.560 21.100 22.940 1.00 0.00 H
112
+ ATOM 107 C LYS 6 15.870 17.340 20.460 1.00 0.00 C
113
+ ATOM 108 O LYS 6 16.430 17.690 21.470 1.00 0.00 O
114
+ ATOM 109 N ALA 7 15.340 16.080 20.300 1.00 0.00 N
115
+ ATOM 110 HN ALA 7 14.710 15.830 19.570 1.00 0.00 H
116
+ ATOM 111 CA ALA 7 15.180 15.180 21.410 1.00 0.00 C
117
+ ATOM 112 HA ALA 7 14.712 15.698 22.236 1.00 0.00 H
118
+ ATOM 113 CB ALA 7 14.400 13.970 20.980 1.00 0.00 C
119
+ ATOM 114 HB1 ALA 7 15.014 13.276 20.366 1.00 0.00 H
120
+ ATOM 115 HB2 ALA 7 13.982 13.442 21.866 1.00 0.00 H
121
+ ATOM 116 HB3 ALA 7 13.570 14.320 20.330 1.00 0.00 H
122
+ ATOM 117 C ALA 7 16.610 14.770 21.890 1.00 0.00 C
123
+ ATOM 118 O ALA 7 16.820 14.470 23.100 1.00 0.00 O
124
+ ATOM 119 N LYS 8 17.620 14.660 21.010 1.00 0.00 N
125
+ ATOM 120 HN LYS 8 17.270 14.730 20.080 1.00 0.00 H
126
+ ATOM 121 CA LYS 8 19.010 14.620 21.270 1.00 0.00 C
127
+ ATOM 122 HA LYS 8 18.990 13.798 21.972 1.00 0.00 H
128
+ ATOM 123 CB LYS 8 19.720 14.240 19.930 1.00 0.00 C
129
+ ATOM 124 HB1 LYS 8 19.258 13.308 19.540 1.00 0.00 H
130
+ ATOM 125 HB2 LYS 8 19.490 14.972 19.128 1.00 0.00 H
131
+ ATOM 126 CG LYS 8 21.310 14.110 20.030 1.00 0.00 C
132
+ ATOM 127 HG1 LYS 8 21.762 15.032 20.452 1.00 0.00 H
133
+ ATOM 128 HG2 LYS 8 21.548 13.228 20.664 1.00 0.00 H
134
+ ATOM 129 CD LYS 8 21.930 13.820 18.640 1.00 0.00 C
135
+ ATOM 130 HD1 LYS 8 21.362 13.004 18.142 1.00 0.00 H
136
+ ATOM 131 HD2 LYS 8 21.820 14.720 18.000 1.00 0.00 H
137
+ ATOM 132 CE LYS 8 23.390 13.340 18.710 1.00 0.00 C
138
+ ATOM 133 HE1 LYS 8 23.960 14.180 19.160 1.00 0.00 H
139
+ ATOM 134 HE2 LYS 8 23.540 12.370 19.230 1.00 0.00 H
140
+ ATOM 135 NZ LYS 8 23.960 13.130 17.300 1.00 0.00 N
141
+ ATOM 136 HZ1 LYS 8 23.388 12.578 16.628 1.00 0.00 H
142
+ ATOM 137 HZ2 LYS 8 24.110 14.000 16.750 1.00 0.00 H
143
+ ATOM 138 HZ3 LYS 8 24.864 12.618 17.330 1.00 0.00 H
144
+ ATOM 139 C LYS 8 19.730 15.810 21.990 1.00 0.00 C
145
+ ATOM 140 O LYS 8 20.550 15.660 22.890 1.00 0.00 O
146
+ ATOM 141 N ALA 9 19.340 17.010 21.610 1.00 0.00 N
147
+ ATOM 142 HN ALA 9 18.596 17.030 20.946 1.00 0.00 H
148
+ ATOM 143 CA ALA 9 19.770 18.220 22.320 1.00 0.00 C
149
+ ATOM 144 HA ALA 9 20.842 18.350 22.350 1.00 0.00 H
150
+ ATOM 145 CB ALA 9 19.310 19.510 21.550 1.00 0.00 C
151
+ ATOM 146 HB1 ALA 9 19.558 20.446 22.098 1.00 0.00 H
152
+ ATOM 147 HB2 ALA 9 19.880 19.570 20.598 1.00 0.00 H
153
+ ATOM 148 HB3 ALA 9 18.246 19.580 21.238 1.00 0.00 H
154
+ ATOM 149 C ALA 9 19.190 18.260 23.860 1.00 0.00 C
155
+ ATOM 150 O ALA 9 20.020 18.390 24.740 1.00 0.00 O
156
+ ATOM 151 N GLU 10 17.930 17.940 23.990 1.00 0.00 N
157
+ ATOM 152 HN GLU 10 17.358 17.860 23.178 1.00 0.00 H
158
+ ATOM 153 CA GLU 10 17.270 17.600 25.230 1.00 0.00 C
159
+ ATOM 154 HA GLU 10 17.400 18.424 25.914 1.00 0.00 H
160
+ ATOM 155 CB GLU 10 15.770 17.300 24.950 1.00 0.00 C
161
+ ATOM 156 HB1 GLU 10 15.690 16.596 24.096 1.00 0.00 H
162
+ ATOM 157 HB2 GLU 10 15.350 16.880 25.890 1.00 0.00 H
163
+ ATOM 158 CG GLU 10 14.890 18.570 24.650 1.00 0.00 C
164
+ ATOM 159 HG1 GLU 10 15.102 19.356 25.406 1.00 0.00 H
165
+ ATOM 160 HG2 GLU 10 15.180 18.930 23.640 1.00 0.00 H
166
+ ATOM 161 CD GLU 10 13.390 18.340 24.780 1.00 0.00 C
167
+ ATOM 162 OE1 GLU 10 12.990 17.120 24.720 1.00 0.00 O
168
+ ATOM 163 OE2 GLU 10 12.620 19.270 24.920 1.00 0.00 O
169
+ ATOM 164 C GLU 10 17.830 16.460 26.030 1.00 0.00 C
170
+ ATOM 165 O GLU 10 18.150 16.620 27.180 1.00 0.00 O
171
+ ATOM 166 N ALA 11 18.060 15.270 25.480 1.00 0.00 N
172
+ ATOM 167 HN ALA 11 17.820 15.210 24.514 1.00 0.00 H
173
+ ATOM 168 CA ALA 11 18.830 14.200 26.060 1.00 0.00 C
174
+ ATOM 169 HA ALA 11 18.228 13.760 26.842 1.00 0.00 H
175
+ ATOM 170 CB ALA 11 18.980 13.090 24.940 1.00 0.00 C
176
+ ATOM 171 HB1 ALA 11 19.338 13.478 23.962 1.00 0.00 H
177
+ ATOM 172 HB2 ALA 11 19.726 12.294 25.150 1.00 0.00 H
178
+ ATOM 173 HB3 ALA 11 17.960 12.740 24.670 1.00 0.00 H
179
+ ATOM 174 C ALA 11 20.270 14.540 26.520 1.00 0.00 C
180
+ ATOM 175 O ALA 11 20.700 14.170 27.620 1.00 0.00 O
181
+ ATOM 176 N GLN 12 21.060 15.300 25.710 1.00 0.00 N
182
+ ATOM 177 HN GLN 12 20.732 15.520 24.794 1.00 0.00 H
183
+ ATOM 178 CA GLN 12 22.250 15.850 26.070 1.00 0.00 C
184
+ ATOM 179 HA GLN 12 22.886 15.066 26.458 1.00 0.00 H
185
+ ATOM 180 CB GLN 12 23.130 16.260 24.870 1.00 0.00 C
186
+ ATOM 181 HB1 GLN 12 22.442 16.888 24.262 1.00 0.00 H
187
+ ATOM 182 HB2 GLN 12 24.044 16.874 25.010 1.00 0.00 H
188
+ ATOM 183 CG GLN 12 23.510 15.040 24.060 1.00 0.00 C
189
+ ATOM 184 HG1 GLN 12 24.224 14.394 24.616 1.00 0.00 H
190
+ ATOM 185 HG2 GLN 12 22.660 14.400 23.740 1.00 0.00 H
191
+ ATOM 186 CD GLN 12 24.240 15.480 22.800 1.00 0.00 C
192
+ ATOM 187 OE1 GLN 12 24.920 14.590 22.350 1.00 0.00 O
193
+ ATOM 188 NE2 GLN 12 23.960 16.600 22.120 1.00 0.00 N
194
+ ATOM 189 1HE2 GLN 12 23.346 17.244 22.576 1.00 0.00 H
195
+ ATOM 190 2HE2 GLN 12 24.330 16.830 21.220 1.00 0.00 H
196
+ ATOM 191 C GLN 12 22.230 16.850 27.210 1.00 0.00 C
197
+ ATOM 192 O GLN 12 23.090 16.770 28.080 1.00 0.00 O
198
+ ATOM 193 N VAL 13 21.230 17.720 27.280 1.00 0.00 N
199
+ ATOM 194 HN VAL 13 20.654 17.890 26.484 1.00 0.00 H
200
+ ATOM 195 CA VAL 13 21.020 18.570 28.430 1.00 0.00 C
201
+ ATOM 196 HA VAL 13 21.956 19.068 28.640 1.00 0.00 H
202
+ ATOM 197 CB VAL 13 19.910 19.570 28.090 1.00 0.00 C
203
+ ATOM 198 HB VAL 13 19.088 18.998 27.608 1.00 0.00 H
204
+ ATOM 199 CG1 VAL 13 19.360 20.170 29.370 1.00 0.00 C
205
+ ATOM 200 1HG1 VAL 13 18.782 21.086 29.122 1.00 0.00 H
206
+ ATOM 201 2HG1 VAL 13 18.720 19.440 29.910 1.00 0.00 H
207
+ ATOM 202 3HG1 VAL 13 20.098 20.550 30.108 1.00 0.00 H
208
+ ATOM 203 CG2 VAL 13 20.460 20.680 27.220 1.00 0.00 C
209
+ ATOM 204 1HG2 VAL 13 21.002 20.238 26.356 1.00 0.00 H
210
+ ATOM 205 2HG2 VAL 13 19.712 21.340 26.730 1.00 0.00 H
211
+ ATOM 206 3HG2 VAL 13 21.188 21.338 27.740 1.00 0.00 H
212
+ ATOM 207 C VAL 13 20.780 17.840 29.670 1.00 0.00 C
213
+ ATOM 208 O VAL 13 21.270 18.300 30.690 1.00 0.00 O
214
+ ATOM 209 N ILE 14 19.960 16.760 29.620 1.00 0.00 N
215
+ ATOM 210 HN ILE 14 19.562 16.412 28.774 1.00 0.00 H
216
+ ATOM 211 CA ILE 14 19.690 15.900 30.800 1.00 0.00 C
217
+ ATOM 212 HA ILE 14 19.350 16.552 31.592 1.00 0.00 H
218
+ ATOM 213 CB ILE 14 18.750 14.710 30.460 1.00 0.00 C
219
+ ATOM 214 HB ILE 14 19.082 14.116 29.584 1.00 0.00 H
220
+ ATOM 215 CG2 ILE 14 18.810 13.650 31.600 1.00 0.00 C
221
+ ATOM 216 1HG2 ILE 14 18.430 14.160 32.510 1.00 0.00 H
222
+ ATOM 217 2HG2 ILE 14 18.220 12.758 31.300 1.00 0.00 H
223
+ ATOM 218 3HG2 ILE 14 19.870 13.340 31.720 1.00 0.00 H
224
+ ATOM 219 CG1 ILE 14 17.340 15.310 30.240 1.00 0.00 C
225
+ ATOM 220 1HG1 ILE 14 16.852 15.768 31.126 1.00 0.00 H
226
+ ATOM 221 2HG1 ILE 14 17.610 16.120 29.530 1.00 0.00 H
227
+ ATOM 222 CD ILE 14 16.410 14.220 29.620 1.00 0.00 C
228
+ ATOM 223 HD1 ILE 14 17.032 13.648 28.898 1.00 0.00 H
229
+ ATOM 224 HD2 ILE 14 15.958 13.468 30.302 1.00 0.00 H
230
+ ATOM 225 HD3 ILE 14 15.552 14.678 29.082 1.00 0.00 H
231
+ ATOM 226 C ILE 14 20.990 15.400 31.440 1.00 0.00 C
232
+ ATOM 227 O ILE 14 21.300 15.540 32.620 1.00 0.00 O
233
+ ATOM 228 N ILE 15 21.940 14.880 30.520 1.00 0.00 N
234
+ ATOM 229 HN ILE 15 21.650 14.890 29.566 1.00 0.00 H
235
+ ATOM 230 CA ILE 15 23.250 14.270 30.860 1.00 0.00 C
236
+ ATOM 231 HA ILE 15 23.070 13.618 31.702 1.00 0.00 H
237
+ ATOM 232 CB ILE 15 23.870 13.660 29.590 1.00 0.00 C
238
+ ATOM 233 HB ILE 15 23.680 14.328 28.722 1.00 0.00 H
239
+ ATOM 234 CG2 ILE 15 25.400 13.420 29.850 1.00 0.00 C
240
+ ATOM 235 1HG2 ILE 15 25.906 12.804 29.076 1.00 0.00 H
241
+ ATOM 236 2HG2 ILE 15 25.960 14.380 29.880 1.00 0.00 H
242
+ ATOM 237 3HG2 ILE 15 25.670 12.910 30.800 1.00 0.00 H
243
+ ATOM 238 CG1 ILE 15 23.120 12.290 29.420 1.00 0.00 C
244
+ ATOM 239 1HG1 ILE 15 23.220 11.554 30.246 1.00 0.00 H
245
+ ATOM 240 2HG1 ILE 15 22.040 12.550 29.410 1.00 0.00 H
246
+ ATOM 241 CD ILE 15 23.480 11.560 28.110 1.00 0.00 C
247
+ ATOM 242 HD1 ILE 15 22.912 10.604 28.140 1.00 0.00 H
248
+ ATOM 243 HD2 ILE 15 23.190 12.160 27.220 1.00 0.00 H
249
+ ATOM 244 HD3 ILE 15 24.550 11.270 28.060 1.00 0.00 H
250
+ ATOM 245 C ILE 15 24.130 15.270 31.580 1.00 0.00 C
251
+ ATOM 246 O ILE 15 24.660 15.040 32.650 1.00 0.00 O
252
+ ATOM 247 N GLU 16 24.250 16.530 31.040 1.00 0.00 N
253
+ ATOM 248 HN GLU 16 23.798 16.732 30.176 1.00 0.00 H
254
+ ATOM 249 CA GLU 16 25.040 17.550 31.700 1.00 0.00 C
255
+ ATOM 250 HA GLU 16 26.020 17.120 31.850 1.00 0.00 H
256
+ ATOM 251 CB GLU 16 25.240 18.780 30.750 1.00 0.00 C
257
+ ATOM 252 HB1 GLU 16 24.224 19.028 30.372 1.00 0.00 H
258
+ ATOM 253 HB2 GLU 16 25.602 19.584 31.424 1.00 0.00 H
259
+ ATOM 254 CG GLU 16 26.310 18.640 29.670 1.00 0.00 C
260
+ ATOM 255 HG1 GLU 16 27.328 18.490 30.090 1.00 0.00 H
261
+ ATOM 256 HG2 GLU 16 26.180 17.584 29.352 1.00 0.00 H
262
+ ATOM 257 CD GLU 16 26.400 19.610 28.480 1.00 0.00 C
263
+ ATOM 258 OE1 GLU 16 25.830 20.720 28.680 1.00 0.00 O
264
+ ATOM 259 OE2 GLU 16 26.960 19.230 27.420 1.00 0.00 O
265
+ ATOM 260 C GLU 16 24.460 17.910 33.050 1.00 0.00 C
266
+ ATOM 261 O GLU 16 25.170 18.060 34.030 1.00 0.00 O
267
+ ATOM 262 N GLN 17 23.140 18.050 33.070 1.00 0.00 N
268
+ ATOM 263 HN GLN 17 22.550 17.850 32.290 1.00 0.00 H
269
+ ATOM 264 CA GLN 17 22.390 18.560 34.290 1.00 0.00 C
270
+ ATOM 265 HA GLN 17 22.848 19.478 34.630 1.00 0.00 H
271
+ ATOM 266 CB GLN 17 20.970 18.970 33.890 1.00 0.00 C
272
+ ATOM 267 HB1 GLN 17 20.458 18.216 33.256 1.00 0.00 H
273
+ ATOM 268 HB2 GLN 17 20.350 18.960 34.812 1.00 0.00 H
274
+ ATOM 269 CG GLN 17 20.820 20.400 33.260 1.00 0.00 C
275
+ ATOM 270 HG1 GLN 17 21.352 20.480 32.288 1.00 0.00 H
276
+ ATOM 271 HG2 GLN 17 19.784 20.732 33.038 1.00 0.00 H
277
+ ATOM 272 CD GLN 17 21.520 21.460 34.160 1.00 0.00 C
278
+ ATOM 273 OE1 GLN 17 21.120 21.690 35.280 1.00 0.00 O
279
+ ATOM 274 NE2 GLN 17 22.580 22.140 33.630 1.00 0.00 N
280
+ ATOM 275 1HE2 GLN 17 22.910 22.080 32.688 1.00 0.00 H
281
+ ATOM 276 2HE2 GLN 17 23.220 22.530 34.290 1.00 0.00 H
282
+ ATOM 277 C GLN 17 22.530 17.550 35.500 1.00 0.00 C
283
+ ATOM 278 O GLN 17 22.780 17.860 36.680 1.00 0.00 O
284
+ ATOM 279 N ALA 18 22.530 16.280 35.210 1.00 0.00 N
285
+ ATOM 280 HN ALA 18 22.350 15.878 34.316 1.00 0.00 H
286
+ ATOM 281 CA ALA 18 22.770 15.200 36.150 1.00 0.00 C
287
+ ATOM 282 HA ALA 18 22.198 15.360 37.052 1.00 0.00 H
288
+ ATOM 283 CB ALA 18 22.340 13.840 35.450 1.00 0.00 C
289
+ ATOM 284 HB1 ALA 18 21.284 13.980 35.138 1.00 0.00 H
290
+ ATOM 285 HB2 ALA 18 23.020 13.520 34.630 1.00 0.00 H
291
+ ATOM 286 HB3 ALA 18 22.290 13.020 36.200 1.00 0.00 H
292
+ ATOM 287 C ALA 18 24.170 15.160 36.640 1.00 0.00 C
293
+ ATOM 288 O ALA 18 24.410 14.900 37.810 1.00 0.00 O
294
+ ATOM 289 N ASN 19 25.180 15.400 35.770 1.00 0.00 N
295
+ ATOM 290 HN ASN 19 24.862 15.530 34.834 1.00 0.00 H
296
+ ATOM 291 CA ASN 19 26.530 15.270 36.100 1.00 0.00 C
297
+ ATOM 292 HA ASN 19 26.610 14.358 36.672 1.00 0.00 H
298
+ ATOM 293 CB ASN 19 27.370 15.410 34.810 1.00 0.00 C
299
+ ATOM 294 HB1 ASN 19 27.050 14.548 34.188 1.00 0.00 H
300
+ ATOM 295 HB2 ASN 19 27.190 16.380 34.300 1.00 0.00 H
301
+ ATOM 296 CG ASN 19 28.840 15.240 35.220 1.00 0.00 C
302
+ ATOM 297 OD1 ASN 19 29.090 14.450 36.140 1.00 0.00 O
303
+ ATOM 298 ND2 ASN 19 29.810 15.910 34.570 1.00 0.00 N
304
+ ATOM 299 1HD2 ASN 19 29.550 16.598 33.892 1.00 0.00 H
305
+ ATOM 300 2HD2 ASN 19 30.742 15.810 34.920 1.00 0.00 H
306
+ ATOM 301 C ASN 19 26.830 16.470 37.110 1.00 0.00 C
307
+ ATOM 302 O ASN 19 27.440 16.360 38.150 1.00 0.00 O
308
+ ATOM 303 N LYS 20 26.330 17.630 36.650 1.00 0.00 N
309
+ ATOM 304 HN LYS 20 25.768 17.630 35.826 1.00 0.00 H
310
+ ATOM 305 CA LYS 20 26.510 18.950 37.300 1.00 0.00 C
311
+ ATOM 306 HA LYS 20 27.552 19.150 37.500 1.00 0.00 H
312
+ ATOM 307 CB LYS 20 25.900 20.110 36.470 1.00 0.00 C
313
+ ATOM 308 HB1 LYS 20 26.510 20.110 35.540 1.00 0.00 H
314
+ ATOM 309 HB2 LYS 20 24.822 19.900 36.300 1.00 0.00 H
315
+ ATOM 310 CG LYS 20 26.020 21.510 37.080 1.00 0.00 C
316
+ ATOM 311 HG1 LYS 20 25.230 21.650 37.850 1.00 0.00 H
317
+ ATOM 312 HG2 LYS 20 27.008 21.530 37.588 1.00 0.00 H
318
+ ATOM 313 CD LYS 20 26.060 22.610 36.000 1.00 0.00 C
319
+ ATOM 314 HD1 LYS 20 26.870 22.340 35.290 1.00 0.00 H
320
+ ATOM 315 HD2 LYS 20 25.080 22.730 35.490 1.00 0.00 H
321
+ ATOM 316 CE LYS 20 26.280 24.030 36.630 1.00 0.00 C
322
+ ATOM 317 HE1 LYS 20 27.230 23.940 37.200 1.00 0.00 H
323
+ ATOM 318 HE2 LYS 20 26.472 24.848 35.904 1.00 0.00 H
324
+ ATOM 319 NZ LYS 20 25.220 24.510 37.520 1.00 0.00 N
325
+ ATOM 320 HZ1 LYS 20 24.302 24.620 37.042 1.00 0.00 H
326
+ ATOM 321 HZ2 LYS 20 25.210 23.940 38.390 1.00 0.00 H
327
+ ATOM 322 HZ3 LYS 20 25.460 25.478 37.820 1.00 0.00 H
328
+ ATOM 323 C LYS 20 25.900 19.040 38.700 1.00 0.00 C
329
+ ATOM 324 O LYS 20 26.660 19.340 39.690 1.00 0.00 O
330
+ ATOM 325 N ARG 21 24.590 18.750 38.870 1.00 0.00 N
331
+ ATOM 326 HN ARG 21 24.098 18.398 38.078 1.00 0.00 H
332
+ ATOM 327 CA ARG 21 23.990 18.560 40.190 1.00 0.00 C
333
+ ATOM 328 HA ARG 21 24.198 19.456 40.758 1.00 0.00 H
334
+ ATOM 329 CB ARG 21 22.440 18.230 40.040 1.00 0.00 C
335
+ ATOM 330 HB1 ARG 21 22.040 19.120 39.510 1.00 0.00 H
336
+ ATOM 331 HB2 ARG 21 22.540 17.362 39.352 1.00 0.00 H
337
+ ATOM 332 CG ARG 21 21.660 17.930 41.270 1.00 0.00 C
338
+ ATOM 333 HG1 ARG 21 22.228 17.184 41.868 1.00 0.00 H
339
+ ATOM 334 HG2 ARG 21 21.640 18.850 41.890 1.00 0.00 H
340
+ ATOM 335 CD ARG 21 20.220 17.470 40.880 1.00 0.00 C
341
+ ATOM 336 HD1 ARG 21 19.638 18.072 40.148 1.00 0.00 H
342
+ ATOM 337 HD2 ARG 21 20.370 16.486 40.388 1.00 0.00 H
343
+ ATOM 338 NE ARG 21 19.480 17.400 42.180 1.00 0.00 N
344
+ ATOM 339 HE ARG 21 19.930 17.730 43.010 1.00 0.00 H
345
+ ATOM 340 CZ ARG 21 18.270 16.960 42.400 1.00 0.00 C
346
+ ATOM 341 NH1 ARG 21 17.420 16.720 41.460 1.00 0.00 N
347
+ ATOM 342 1HH1 ARG 21 17.710 16.950 40.530 1.00 0.00 H
348
+ ATOM 343 2HH1 ARG 21 16.540 16.390 41.800 1.00 0.00 H
349
+ ATOM 344 NH2 ARG 21 17.850 16.860 43.680 1.00 0.00 N
350
+ ATOM 345 1HH2 ARG 21 18.406 17.108 44.474 1.00 0.00 H
351
+ ATOM 346 2HH2 ARG 21 17.118 16.208 43.870 1.00 0.00 H
352
+ ATOM 347 C ARG 21 24.740 17.600 41.100 1.00 0.00 C
353
+ ATOM 348 O ARG 21 25.010 17.830 42.280 1.00 0.00 O
354
+ ATOM 349 N ARG 22 25.070 16.400 40.640 1.00 0.00 N
355
+ ATOM 350 HN ARG 22 24.870 16.130 39.702 1.00 0.00 H
356
+ ATOM 351 CA ARG 22 25.900 15.460 41.390 1.00 0.00 C
357
+ ATOM 352 HA ARG 22 25.320 15.040 42.200 1.00 0.00 H
358
+ ATOM 353 CB ARG 22 26.090 14.200 40.590 1.00 0.00 C
359
+ ATOM 354 HB1 ARG 22 26.452 14.472 39.576 1.00 0.00 H
360
+ ATOM 355 HB2 ARG 22 26.856 13.552 41.068 1.00 0.00 H
361
+ ATOM 356 CG ARG 22 24.920 13.210 40.540 1.00 0.00 C
362
+ ATOM 357 HG1 ARG 22 24.540 13.150 41.582 1.00 0.00 H
363
+ ATOM 358 HG2 ARG 22 24.138 13.500 39.808 1.00 0.00 H
364
+ ATOM 359 CD ARG 22 25.420 11.780 40.140 1.00 0.00 C
365
+ ATOM 360 HD1 ARG 22 26.332 11.610 40.752 1.00 0.00 H
366
+ ATOM 361 HD2 ARG 22 24.680 11.020 40.470 1.00 0.00 H
367
+ ATOM 362 NE ARG 22 25.880 11.760 38.710 1.00 0.00 N
368
+ ATOM 363 HE ARG 22 26.836 11.930 38.470 1.00 0.00 H
369
+ ATOM 364 CZ ARG 22 25.220 11.200 37.700 1.00 0.00 C
370
+ ATOM 365 NH1 ARG 22 23.930 10.850 37.660 1.00 0.00 N
371
+ ATOM 366 1HH1 ARG 22 23.346 10.900 38.472 1.00 0.00 H
372
+ ATOM 367 2HH1 ARG 22 23.590 10.450 36.810 1.00 0.00 H
373
+ ATOM 368 NH2 ARG 22 25.700 11.120 36.500 1.00 0.00 N
374
+ ATOM 369 1HH2 ARG 22 26.686 11.220 36.370 1.00 0.00 H
375
+ ATOM 370 2HH2 ARG 22 25.270 10.540 35.810 1.00 0.00 H
376
+ ATOM 371 C ARG 22 27.250 15.920 41.920 1.00 0.00 C
377
+ ATOM 372 O ARG 22 27.610 15.750 43.130 1.00 0.00 O
378
+ ATOM 373 N SER 23 27.960 16.630 41.030 1.00 0.00 N
379
+ ATOM 374 HN SER 23 27.830 16.700 40.044 1.00 0.00 H
380
+ ATOM 375 CA SER 23 29.160 17.420 41.430 1.00 0.00 C
381
+ ATOM 376 HA SER 23 29.840 16.760 41.950 1.00 0.00 H
382
+ ATOM 377 CB SER 23 29.870 18.050 40.200 1.00 0.00 C
383
+ ATOM 378 HB1 SER 23 30.280 17.248 39.550 1.00 0.00 H
384
+ ATOM 379 HB2 SER 23 29.142 18.598 39.562 1.00 0.00 H
385
+ ATOM 380 OG SER 23 30.950 18.880 40.670 1.00 0.00 O
386
+ ATOM 381 HG1 SER 23 30.570 19.762 40.680 1.00 0.00 H
387
+ ATOM 382 C SER 23 28.810 18.440 42.470 1.00 0.00 C
388
+ ATOM 383 O SER 23 29.500 18.510 43.480 1.00 0.00 O
389
+ ATOM 384 N GLN 24 27.720 19.240 42.360 1.00 0.00 N
390
+ ATOM 385 HN GLN 24 27.050 19.040 41.650 1.00 0.00 H
391
+ ATOM 386 CA GLN 24 27.320 20.170 43.380 1.00 0.00 C
392
+ ATOM 387 HA GLN 24 28.174 20.802 43.570 1.00 0.00 H
393
+ ATOM 388 CB GLN 24 26.220 21.150 42.890 1.00 0.00 C
394
+ ATOM 389 HB1 GLN 24 25.364 20.494 42.622 1.00 0.00 H
395
+ ATOM 390 HB2 GLN 24 25.782 21.788 43.688 1.00 0.00 H
396
+ ATOM 391 CG GLN 24 26.630 22.020 41.700 1.00 0.00 C
397
+ ATOM 392 HG1 GLN 24 27.382 22.742 42.082 1.00 0.00 H
398
+ ATOM 393 HG2 GLN 24 27.030 21.440 40.840 1.00 0.00 H
399
+ ATOM 394 CD GLN 24 25.450 22.860 41.100 1.00 0.00 C
400
+ ATOM 395 OE1 GLN 24 25.600 23.390 39.980 1.00 0.00 O
401
+ ATOM 396 NE2 GLN 24 24.260 22.890 41.790 1.00 0.00 N
402
+ ATOM 397 1HE2 GLN 24 24.190 22.332 42.618 1.00 0.00 H
403
+ ATOM 398 2HE2 GLN 24 23.540 23.490 41.440 1.00 0.00 H
404
+ ATOM 399 C GLN 24 26.910 19.620 44.700 1.00 0.00 C
405
+ ATOM 400 O GLN 24 27.320 20.210 45.700 1.00 0.00 O
406
+ ATOM 401 N ILE 25 26.090 18.570 44.820 1.00 0.00 N
407
+ ATOM 402 HN ILE 25 25.720 18.230 43.960 1.00 0.00 H
408
+ ATOM 403 CA ILE 25 25.760 17.810 46.040 1.00 0.00 C
409
+ ATOM 404 HA ILE 25 25.312 18.526 46.716 1.00 0.00 H
410
+ ATOM 405 CB ILE 25 24.800 16.680 45.760 1.00 0.00 C
411
+ ATOM 406 HB ILE 25 25.280 16.130 44.922 1.00 0.00 H
412
+ ATOM 407 CG2 ILE 25 24.570 15.770 47.020 1.00 0.00 C
413
+ ATOM 408 1HG2 ILE 25 23.740 15.050 46.850 1.00 0.00 H
414
+ ATOM 409 2HG2 ILE 25 25.350 15.020 47.270 1.00 0.00 H
415
+ ATOM 410 3HG2 ILE 25 24.238 16.412 47.864 1.00 0.00 H
416
+ ATOM 411 CG1 ILE 25 23.400 17.210 45.340 1.00 0.00 C
417
+ ATOM 412 1HG1 ILE 25 22.820 17.670 46.170 1.00 0.00 H
418
+ ATOM 413 2HG1 ILE 25 23.490 18.108 44.692 1.00 0.00 H
419
+ ATOM 414 CD ILE 25 22.570 16.220 44.530 1.00 0.00 C
420
+ ATOM 415 HD1 ILE 25 21.670 16.710 44.100 1.00 0.00 H
421
+ ATOM 416 HD2 ILE 25 23.132 16.000 43.598 1.00 0.00 H
422
+ ATOM 417 HD3 ILE 25 22.238 15.304 45.064 1.00 0.00 H
423
+ ATOM 418 C ILE 25 27.110 17.280 46.650 1.00 0.00 C
424
+ ATOM 419 O ILE 25 27.380 17.490 47.830 1.00 0.00 O
425
+ ATOM 420 N LEU 26 28.000 16.600 45.910 1.00 0.00 N
426
+ ATOM 421 HN LEU 26 27.920 16.600 44.916 1.00 0.00 H
427
+ ATOM 422 CA LEU 26 29.160 16.030 46.440 1.00 0.00 C
428
+ ATOM 423 HA LEU 26 28.818 15.316 47.174 1.00 0.00 H
429
+ ATOM 424 CB LEU 26 29.840 15.190 45.350 1.00 0.00 C
430
+ ATOM 425 HB1 LEU 26 29.110 14.390 45.100 1.00 0.00 H
431
+ ATOM 426 HB2 LEU 26 30.088 15.768 44.434 1.00 0.00 H
432
+ ATOM 427 CG LEU 26 31.130 14.510 45.720 1.00 0.00 C
433
+ ATOM 428 HG LEU 26 31.854 15.314 45.972 1.00 0.00 H
434
+ ATOM 429 CD1 LEU 26 30.900 13.700 47.040 1.00 0.00 C
435
+ ATOM 430 1HD1 LEU 26 31.768 13.112 47.410 1.00 0.00 H
436
+ ATOM 431 2HD1 LEU 26 30.418 14.362 47.792 1.00 0.00 H
437
+ ATOM 432 3HD1 LEU 26 30.128 12.958 46.748 1.00 0.00 H
438
+ ATOM 433 CD2 LEU 26 31.710 13.640 44.590 1.00 0.00 C
439
+ ATOM 434 1HD2 LEU 26 32.782 13.410 44.770 1.00 0.00 H
440
+ ATOM 435 2HD2 LEU 26 31.186 12.662 44.530 1.00 0.00 H
441
+ ATOM 436 3HD2 LEU 26 31.710 14.148 43.602 1.00 0.00 H
442
+ ATOM 437 C LEU 26 30.120 17.040 47.020 1.00 0.00 C
443
+ ATOM 438 O LEU 26 30.670 16.850 48.130 1.00 0.00 O
444
+ ATOM 439 N ASP 27 30.370 18.190 46.330 1.00 0.00 N
445
+ ATOM 440 HN ASP 27 29.990 18.210 45.408 1.00 0.00 H
446
+ ATOM 441 CA ASP 27 31.120 19.320 46.890 1.00 0.00 C
447
+ ATOM 442 HA ASP 27 32.128 18.950 47.000 1.00 0.00 H
448
+ ATOM 443 CB ASP 27 31.170 20.450 45.850 1.00 0.00 C
449
+ ATOM 444 HB1 ASP 27 31.398 19.894 44.916 1.00 0.00 H
450
+ ATOM 445 HB2 ASP 27 30.224 21.028 45.770 1.00 0.00 H
451
+ ATOM 446 CG ASP 27 32.290 21.490 45.980 1.00 0.00 C
452
+ ATOM 447 OD1 ASP 27 33.420 21.180 46.450 1.00 0.00 O
453
+ ATOM 448 OD2 ASP 27 32.060 22.700 45.640 1.00 0.00 O
454
+ ATOM 449 C ASP 27 30.570 19.840 48.200 1.00 0.00 C
455
+ ATOM 450 O ASP 27 31.200 20.000 49.260 1.00 0.00 O
456
+ ATOM 451 N GLU 28 29.230 20.110 48.240 1.00 0.00 N
457
+ ATOM 452 HN GLU 28 28.658 19.770 47.498 1.00 0.00 H
458
+ ATOM 453 CA GLU 28 28.510 20.690 49.410 1.00 0.00 C
459
+ ATOM 454 HA GLU 28 28.962 21.602 49.770 1.00 0.00 H
460
+ ATOM 455 CB GLU 28 27.070 21.160 49.000 1.00 0.00 C
461
+ ATOM 456 HB1 GLU 28 27.330 22.046 48.382 1.00 0.00 H
462
+ ATOM 457 HB2 GLU 28 26.498 20.386 48.448 1.00 0.00 H
463
+ ATOM 458 CG GLU 28 26.190 21.630 50.210 1.00 0.00 C
464
+ ATOM 459 HG1 GLU 28 25.130 21.510 49.900 1.00 0.00 H
465
+ ATOM 460 HG2 GLU 28 26.380 21.078 51.154 1.00 0.00 H
466
+ ATOM 461 CD GLU 28 26.420 23.160 50.450 1.00 0.00 C
467
+ ATOM 462 OE1 GLU 28 27.610 23.610 50.550 1.00 0.00 O
468
+ ATOM 463 OE2 GLU 28 25.420 23.870 50.650 1.00 0.00 O
469
+ ATOM 464 C GLU 28 28.610 19.670 50.550 1.00 0.00 C
470
+ ATOM 465 O GLU 28 28.850 20.050 51.680 1.00 0.00 O
471
+ ATOM 466 N ALA 29 28.480 18.390 50.220 1.00 0.00 N
472
+ ATOM 467 HN ALA 29 28.050 18.200 49.340 1.00 0.00 H
473
+ ATOM 468 CA ALA 29 28.640 17.300 51.090 1.00 0.00 C
474
+ ATOM 469 HA ALA 29 27.898 17.370 51.872 1.00 0.00 H
475
+ ATOM 470 CB ALA 29 28.280 15.990 50.350 1.00 0.00 C
476
+ ATOM 471 HB1 ALA 29 28.040 15.152 51.038 1.00 0.00 H
477
+ ATOM 472 HB2 ALA 29 27.382 16.090 49.702 1.00 0.00 H
478
+ ATOM 473 HB3 ALA 29 29.052 15.670 49.618 1.00 0.00 H
479
+ ATOM 474 C ALA 29 30.010 17.180 51.750 1.00 0.00 C
480
+ ATOM 475 O ALA 29 30.150 17.000 52.940 1.00 0.00 O
481
+ ATOM 476 N LYS 30 31.050 17.350 50.900 1.00 0.00 N
482
+ ATOM 477 HN LYS 30 30.808 17.410 49.934 1.00 0.00 H
483
+ ATOM 478 CA LYS 30 32.430 17.510 51.310 1.00 0.00 C
484
+ ATOM 479 HA LYS 30 32.648 16.576 51.806 1.00 0.00 H
485
+ ATOM 480 CB LYS 30 33.470 17.630 50.180 1.00 0.00 C
486
+ ATOM 481 HB1 LYS 30 32.924 18.236 49.426 1.00 0.00 H
487
+ ATOM 482 HB2 LYS 30 34.368 18.248 50.390 1.00 0.00 H
488
+ ATOM 483 CG LYS 30 33.940 16.320 49.550 1.00 0.00 C
489
+ ATOM 484 HG1 LYS 30 34.370 15.590 50.270 1.00 0.00 H
490
+ ATOM 485 HG2 LYS 30 33.026 15.788 49.208 1.00 0.00 H
491
+ ATOM 486 CD LYS 30 35.020 16.450 48.520 1.00 0.00 C
492
+ ATOM 487 HD1 LYS 30 34.750 17.318 47.882 1.00 0.00 H
493
+ ATOM 488 HD2 LYS 30 36.002 16.690 48.980 1.00 0.00 H
494
+ ATOM 489 CE LYS 30 35.190 15.180 47.690 1.00 0.00 C
495
+ ATOM 490 HE1 LYS 30 34.234 14.738 47.338 1.00 0.00 H
496
+ ATOM 491 HE2 LYS 30 35.842 15.300 46.798 1.00 0.00 H
497
+ ATOM 492 NZ LYS 30 35.590 14.110 48.580 1.00 0.00 N
498
+ ATOM 493 HZ1 LYS 30 35.920 13.238 48.120 1.00 0.00 H
499
+ ATOM 494 HZ2 LYS 30 36.470 14.430 49.030 1.00 0.00 H
500
+ ATOM 495 HZ3 LYS 30 34.866 13.812 49.264 1.00 0.00 H
501
+ ATOM 496 C LYS 30 32.670 18.680 52.290 1.00 0.00 C
502
+ ATOM 497 O LYS 30 33.450 18.700 53.260 1.00 0.00 O
503
+ ATOM 498 N ALA 31 31.920 19.730 52.120 1.00 0.00 N
504
+ ATOM 499 HN ALA 31 31.300 19.740 51.340 1.00 0.00 H
505
+ ATOM 500 CA ALA 31 31.890 20.960 52.890 1.00 0.00 C
506
+ ATOM 501 HA ALA 31 32.908 21.190 53.170 1.00 0.00 H
507
+ ATOM 502 CB ALA 31 31.330 22.050 52.030 1.00 0.00 C
508
+ ATOM 503 HB1 ALA 31 31.932 22.190 51.108 1.00 0.00 H
509
+ ATOM 504 HB2 ALA 31 30.280 21.860 51.720 1.00 0.00 H
510
+ ATOM 505 HB3 ALA 31 31.290 23.026 52.558 1.00 0.00 H
511
+ ATOM 506 C ALA 31 31.160 20.860 54.200 1.00 0.00 C
512
+ ATOM 507 O ALA 31 31.590 21.380 55.230 1.00 0.00 O
513
+ ATOM 508 N GLU 32 30.030 20.150 54.280 1.00 0.00 N
514
+ ATOM 509 HN GLU 32 29.660 19.800 53.422 1.00 0.00 H
515
+ ATOM 510 CA GLU 32 29.470 19.710 55.520 1.00 0.00 C
516
+ ATOM 511 HA GLU 32 29.260 20.590 56.110 1.00 0.00 H
517
+ ATOM 512 CB GLU 32 28.130 19.020 55.310 1.00 0.00 C
518
+ ATOM 513 HB1 GLU 32 28.320 18.080 54.750 1.00 0.00 H
519
+ ATOM 514 HB2 GLU 32 27.840 18.800 56.360 1.00 0.00 H
520
+ ATOM 515 CG GLU 32 27.140 19.960 54.720 1.00 0.00 C
521
+ ATOM 516 HG1 GLU 32 26.980 20.880 55.320 1.00 0.00 H
522
+ ATOM 517 HG2 GLU 32 27.290 20.230 53.652 1.00 0.00 H
523
+ ATOM 518 CD GLU 32 25.760 19.270 54.740 1.00 0.00 C
524
+ ATOM 519 OE1 GLU 32 25.320 18.980 55.870 1.00 0.00 O
525
+ ATOM 520 OE2 GLU 32 25.130 19.030 53.680 1.00 0.00 O
526
+ ATOM 521 C GLU 32 30.390 18.790 56.330 1.00 0.00 C
527
+ ATOM 522 O GLU 32 30.430 18.840 57.570 1.00 0.00 O
528
+ ATOM 523 N ALA 33 31.090 17.820 55.670 1.00 0.00 N
529
+ ATOM 524 HN ALA 33 30.960 17.642 54.698 1.00 0.00 H
530
+ ATOM 525 CA ALA 33 31.990 16.910 56.300 1.00 0.00 C
531
+ ATOM 526 HA ALA 33 31.472 16.382 57.088 1.00 0.00 H
532
+ ATOM 527 CB ALA 33 32.450 15.790 55.420 1.00 0.00 C
533
+ ATOM 528 HB1 ALA 33 32.830 16.080 54.418 1.00 0.00 H
534
+ ATOM 529 HB2 ALA 33 33.226 15.202 55.958 1.00 0.00 H
535
+ ATOM 530 HB3 ALA 33 31.616 15.136 55.088 1.00 0.00 H
536
+ ATOM 531 C ALA 33 33.180 17.520 57.020 1.00 0.00 C
537
+ ATOM 532 O ALA 33 33.600 16.960 58.020 1.00 0.00 O
538
+ ATOM 533 N GLU 34 33.690 18.660 56.490 1.00 0.00 N
539
+ ATOM 534 HN GLU 34 33.222 18.930 55.652 1.00 0.00 H
540
+ ATOM 535 CA GLU 34 34.850 19.330 57.050 1.00 0.00 C
541
+ ATOM 536 HA GLU 34 35.642 18.628 57.260 1.00 0.00 H
542
+ ATOM 537 CB GLU 34 35.300 20.250 55.990 1.00 0.00 C
543
+ ATOM 538 HB1 GLU 34 35.550 19.620 55.110 1.00 0.00 H
544
+ ATOM 539 HB2 GLU 34 34.460 20.910 55.690 1.00 0.00 H
545
+ ATOM 540 CG GLU 34 36.530 21.190 56.280 1.00 0.00 C
546
+ ATOM 541 HG1 GLU 34 37.218 20.592 56.918 1.00 0.00 H
547
+ ATOM 542 HG2 GLU 34 37.028 21.518 55.342 1.00 0.00 H
548
+ ATOM 543 CD GLU 34 36.310 22.470 57.130 1.00 0.00 C
549
+ ATOM 544 OE1 GLU 34 35.420 23.290 56.850 1.00 0.00 O
550
+ ATOM 545 OE2 GLU 34 37.100 22.630 58.060 1.00 0.00 O
551
+ ATOM 546 C GLU 34 34.470 20.060 58.340 1.00 0.00 C
552
+ ATOM 547 O GLU 34 35.170 20.120 59.360 1.00 0.00 O
553
+ ATOM 548 N GLN 35 33.190 20.550 58.340 1.00 0.00 N
554
+ ATOM 549 HN GLN 35 32.530 20.400 57.608 1.00 0.00 H
555
+ ATOM 550 CA GLN 35 32.680 21.360 59.430 1.00 0.00 C
556
+ ATOM 551 HA GLN 35 33.416 22.076 59.768 1.00 0.00 H
557
+ ATOM 552 CB GLN 35 31.360 22.040 59.070 1.00 0.00 C
558
+ ATOM 553 HB1 GLN 35 30.556 21.446 58.588 1.00 0.00 H
559
+ ATOM 554 HB2 GLN 35 30.820 22.400 59.972 1.00 0.00 H
560
+ ATOM 555 CG GLN 35 31.590 23.220 58.150 1.00 0.00 C
561
+ ATOM 556 HG1 GLN 35 32.566 23.628 58.488 1.00 0.00 H
562
+ ATOM 557 HG2 GLN 35 31.740 23.110 57.056 1.00 0.00 H
563
+ ATOM 558 CD GLN 35 30.430 24.130 58.410 1.00 0.00 C
564
+ ATOM 559 OE1 GLN 35 29.290 23.940 57.990 1.00 0.00 O
565
+ ATOM 560 NE2 GLN 35 30.670 25.360 59.010 1.00 0.00 N
566
+ ATOM 561 1HE2 GLN 35 31.624 25.558 59.238 1.00 0.00 H
567
+ ATOM 562 2HE2 GLN 35 29.978 26.052 59.220 1.00 0.00 H
568
+ ATOM 563 C GLN 35 32.370 20.460 60.670 1.00 0.00 C
569
+ ATOM 564 O GLN 35 32.840 20.760 61.770 1.00 0.00 O
570
+ ATOM 565 N GLU 36 31.700 19.370 60.420 1.00 0.00 N
571
+ ATOM 566 HN GLU 36 31.362 19.192 59.498 1.00 0.00 H
572
+ ATOM 567 CA GLU 36 31.670 18.280 61.370 1.00 0.00 C
573
+ ATOM 568 HA GLU 36 31.168 18.642 62.254 1.00 0.00 H
574
+ ATOM 569 CB GLU 36 30.820 17.080 61.020 1.00 0.00 C
575
+ ATOM 570 HB1 GLU 36 29.738 17.300 60.910 1.00 0.00 H
576
+ ATOM 571 HB2 GLU 36 31.170 16.840 59.992 1.00 0.00 H
577
+ ATOM 572 CG GLU 36 30.830 15.800 61.900 1.00 0.00 C
578
+ ATOM 573 HG1 GLU 36 31.862 15.410 62.030 1.00 0.00 H
579
+ ATOM 574 HG2 GLU 36 30.610 16.190 62.918 1.00 0.00 H
580
+ ATOM 575 CD GLU 36 29.950 14.700 61.430 1.00 0.00 C
581
+ ATOM 576 OE1 GLU 36 30.360 14.020 60.480 1.00 0.00 O
582
+ ATOM 577 OE2 GLU 36 28.820 14.510 61.960 1.00 0.00 O
583
+ ATOM 578 C GLU 36 33.080 17.750 61.920 1.00 0.00 C
584
+ ATOM 579 O GLU 36 33.210 17.750 63.150 1.00 0.00 O
585
+ ATOM 580 N ARG 37 34.100 17.490 61.070 1.00 0.00 N
586
+ ATOM 581 HN ARG 37 33.990 17.620 60.088 1.00 0.00 H
587
+ ATOM 582 CA ARG 37 35.380 17.010 61.470 1.00 0.00 C
588
+ ATOM 583 HA ARG 37 35.100 16.082 61.948 1.00 0.00 H
589
+ ATOM 584 CB ARG 37 36.280 16.610 60.230 1.00 0.00 C
590
+ ATOM 585 HB1 ARG 37 35.780 15.770 59.700 1.00 0.00 H
591
+ ATOM 586 HB2 ARG 37 36.320 17.546 59.632 1.00 0.00 H
592
+ ATOM 587 CG ARG 37 37.650 16.110 60.660 1.00 0.00 C
593
+ ATOM 588 HG1 ARG 37 38.442 16.820 60.980 1.00 0.00 H
594
+ ATOM 589 HG2 ARG 37 37.500 15.382 61.486 1.00 0.00 H
595
+ ATOM 590 CD ARG 37 38.390 15.380 59.480 1.00 0.00 C
596
+ ATOM 591 HD1 ARG 37 38.300 16.040 58.590 1.00 0.00 H
597
+ ATOM 592 HD2 ARG 37 39.454 15.180 59.730 1.00 0.00 H
598
+ ATOM 593 NE ARG 37 37.640 14.080 59.240 1.00 0.00 N
599
+ ATOM 594 HE ARG 37 37.026 13.668 59.914 1.00 0.00 H
600
+ ATOM 595 CZ ARG 37 37.880 13.290 58.210 1.00 0.00 C
601
+ ATOM 596 NH1 ARG 37 39.040 13.420 57.500 1.00 0.00 N
602
+ ATOM 597 1HH1 ARG 37 39.600 14.248 57.520 1.00 0.00 H
603
+ ATOM 598 2HH1 ARG 37 39.170 12.720 56.800 1.00 0.00 H
604
+ ATOM 599 NH2 ARG 37 37.010 12.330 57.870 1.00 0.00 N
605
+ ATOM 600 1HH2 ARG 37 36.200 12.040 58.380 1.00 0.00 H
606
+ ATOM 601 2HH2 ARG 37 37.280 11.848 57.036 1.00 0.00 H
607
+ ATOM 602 C ARG 37 36.150 17.990 62.420 1.00 0.00 C
608
+ ATOM 603 O ARG 37 36.730 17.610 63.430 1.00 0.00 O
609
+ ATOM 604 N THR 38 36.120 19.260 62.080 1.00 0.00 N
610
+ ATOM 605 HN THR 38 35.602 19.530 61.272 1.00 0.00 H
611
+ ATOM 606 CA THR 38 36.480 20.410 62.950 1.00 0.00 C
612
+ ATOM 607 HA THR 38 37.504 20.270 63.268 1.00 0.00 H
613
+ ATOM 608 CB THR 38 36.170 21.770 62.360 1.00 0.00 C
614
+ ATOM 609 HB THR 38 35.176 21.800 61.868 1.00 0.00 H
615
+ ATOM 610 OG1 THR 38 37.030 22.260 61.330 1.00 0.00 O
616
+ ATOM 611 HG1 THR 38 36.490 22.920 60.890 1.00 0.00 H
617
+ ATOM 612 CG2 THR 38 36.280 22.920 63.460 1.00 0.00 C
618
+ ATOM 613 1HG2 THR 38 35.400 22.760 64.120 1.00 0.00 H
619
+ ATOM 614 2HG2 THR 38 37.224 22.860 64.042 1.00 0.00 H
620
+ ATOM 615 3HG2 THR 38 36.210 23.932 63.008 1.00 0.00 H
621
+ ATOM 616 C THR 38 35.780 20.350 64.310 1.00 0.00 C
622
+ ATOM 617 O THR 38 36.380 20.360 65.370 1.00 0.00 O
623
+ ATOM 618 N LYS 39 34.490 20.190 64.290 1.00 0.00 N
624
+ ATOM 619 HN LYS 39 34.028 20.320 63.416 1.00 0.00 H
625
+ ATOM 620 CA LYS 39 33.850 20.120 65.520 1.00 0.00 C
626
+ ATOM 621 HA LYS 39 34.200 20.960 66.100 1.00 0.00 H
627
+ ATOM 622 CB LYS 39 32.310 20.290 65.210 1.00 0.00 C
628
+ ATOM 623 HB1 LYS 39 32.310 21.390 65.060 1.00 0.00 H
629
+ ATOM 624 HB2 LYS 39 31.970 19.532 64.472 1.00 0.00 H
630
+ ATOM 625 CG LYS 39 31.380 20.090 66.460 1.00 0.00 C
631
+ ATOM 626 HG1 LYS 39 31.320 18.990 66.610 1.00 0.00 H
632
+ ATOM 627 HG2 LYS 39 31.872 20.622 67.302 1.00 0.00 H
633
+ ATOM 628 CD LYS 39 29.960 20.630 66.240 1.00 0.00 C
634
+ ATOM 629 HD1 LYS 39 29.990 21.740 66.240 1.00 0.00 H
635
+ ATOM 630 HD2 LYS 39 29.710 20.260 65.222 1.00 0.00 H
636
+ ATOM 631 CE LYS 39 28.990 20.260 67.330 1.00 0.00 C
637
+ ATOM 632 HE1 LYS 39 28.960 19.152 67.400 1.00 0.00 H
638
+ ATOM 633 HE2 LYS 39 29.472 20.642 68.254 1.00 0.00 H
639
+ ATOM 634 NZ LYS 39 27.610 20.890 67.310 1.00 0.00 N
640
+ ATOM 635 HZ1 LYS 39 27.540 21.800 66.810 1.00 0.00 H
641
+ ATOM 636 HZ2 LYS 39 26.928 20.208 66.920 1.00 0.00 H
642
+ ATOM 637 HZ3 LYS 39 27.390 21.010 68.320 1.00 0.00 H
643
+ ATOM 638 C LYS 39 34.110 18.890 66.410 1.00 0.00 C
644
+ ATOM 639 O LYS 39 34.250 18.950 67.610 1.00 0.00 O
645
+ ATOM 640 N ILE 40 34.220 17.670 65.900 1.00 0.00 N
646
+ ATOM 641 HN ILE 40 34.080 17.490 64.930 1.00 0.00 H
647
+ ATOM 642 CA ILE 40 34.570 16.490 66.730 1.00 0.00 C
648
+ ATOM 643 HA ILE 40 33.922 16.320 67.578 1.00 0.00 H
649
+ ATOM 644 CB ILE 40 34.470 15.220 65.860 1.00 0.00 C
650
+ ATOM 645 HB ILE 40 34.860 15.470 64.850 1.00 0.00 H
651
+ ATOM 646 CG2 ILE 40 35.210 14.080 66.390 1.00 0.00 C
652
+ ATOM 647 1HG2 ILE 40 36.318 14.000 66.440 1.00 0.00 H
653
+ ATOM 648 2HG2 ILE 40 34.772 13.782 67.366 1.00 0.00 H
654
+ ATOM 649 3HG2 ILE 40 35.060 13.244 65.674 1.00 0.00 H
655
+ ATOM 650 CG1 ILE 40 32.950 14.930 65.770 1.00 0.00 C
656
+ ATOM 651 1HG1 ILE 40 32.638 14.438 66.716 1.00 0.00 H
657
+ ATOM 652 2HG1 ILE 40 32.502 15.946 65.720 1.00 0.00 H
658
+ ATOM 653 CD ILE 40 32.620 14.190 64.470 1.00 0.00 C
659
+ ATOM 654 HD1 ILE 40 31.548 14.280 64.190 1.00 0.00 H
660
+ ATOM 655 HD2 ILE 40 33.132 14.702 63.628 1.00 0.00 H
661
+ ATOM 656 HD3 ILE 40 32.932 13.126 64.530 1.00 0.00 H
662
+ ATOM 657 C ILE 40 35.980 16.590 67.240 1.00 0.00 C
663
+ ATOM 658 O ILE 40 36.250 16.310 68.410 1.00 0.00 O
664
+ ATOM 659 N VAL 41 36.960 17.010 66.400 1.00 0.00 N
665
+ ATOM 660 HN VAL 41 36.670 17.300 65.490 1.00 0.00 H
666
+ ATOM 661 CA VAL 41 38.330 17.290 66.820 1.00 0.00 C
667
+ ATOM 662 HA VAL 41 38.808 16.382 67.158 1.00 0.00 H
668
+ ATOM 663 CB VAL 41 39.160 17.580 65.570 1.00 0.00 C
669
+ ATOM 664 HB VAL 41 38.708 18.374 64.938 1.00 0.00 H
670
+ ATOM 665 CG1 VAL 41 40.650 17.890 65.830 1.00 0.00 C
671
+ ATOM 666 1HG1 VAL 41 40.660 19.000 65.860 1.00 0.00 H
672
+ ATOM 667 2HG1 VAL 41 41.012 17.388 66.752 1.00 0.00 H
673
+ ATOM 668 3HG1 VAL 41 41.380 17.560 65.060 1.00 0.00 H
674
+ ATOM 669 CG2 VAL 41 39.230 16.320 64.660 1.00 0.00 C
675
+ ATOM 670 1HG2 VAL 41 39.892 15.668 65.270 1.00 0.00 H
676
+ ATOM 671 2HG2 VAL 41 38.190 15.960 64.510 1.00 0.00 H
677
+ ATOM 672 3HG2 VAL 41 39.750 16.390 63.680 1.00 0.00 H
678
+ ATOM 673 C VAL 41 38.400 18.370 67.970 1.00 0.00 C
679
+ ATOM 674 O VAL 41 39.100 18.200 68.970 1.00 0.00 O
680
+ ATOM 675 N ALA 42 37.590 19.440 67.830 1.00 0.00 N
681
+ ATOM 676 HN ALA 42 37.016 19.560 67.024 1.00 0.00 H
682
+ ATOM 677 CA ALA 42 37.570 20.450 68.800 1.00 0.00 C
683
+ ATOM 678 HA ALA 42 38.580 20.700 69.090 1.00 0.00 H
684
+ ATOM 679 CB ALA 42 36.770 21.670 68.440 1.00 0.00 C
685
+ ATOM 680 HB1 ALA 42 35.680 21.460 68.490 1.00 0.00 H
686
+ ATOM 681 HB2 ALA 42 36.840 22.434 69.244 1.00 0.00 H
687
+ ATOM 682 HB3 ALA 42 36.950 22.070 67.420 1.00 0.00 H
688
+ ATOM 683 C ALA 42 37.060 19.990 70.130 1.00 0.00 C
689
+ ATOM 684 O ALA 42 37.510 20.310 71.220 1.00 0.00 O
690
+ ATOM 685 N GLN 43 35.970 19.200 70.070 1.00 0.00 N
691
+ ATOM 686 HN GLN 43 35.550 18.950 69.200 1.00 0.00 H
692
+ ATOM 687 CA GLN 43 35.350 18.630 71.250 1.00 0.00 C
693
+ ATOM 688 HA GLN 43 35.150 19.460 71.910 1.00 0.00 H
694
+ ATOM 689 CB GLN 43 34.000 17.900 70.900 1.00 0.00 C
695
+ ATOM 690 HB1 GLN 43 34.080 17.274 69.986 1.00 0.00 H
696
+ ATOM 691 HB2 GLN 43 33.748 17.156 71.684 1.00 0.00 H
697
+ ATOM 692 CG GLN 43 32.780 18.840 70.720 1.00 0.00 C
698
+ ATOM 693 HG1 GLN 43 32.490 19.190 71.732 1.00 0.00 H
699
+ ATOM 694 HG2 GLN 43 33.030 19.698 70.060 1.00 0.00 H
700
+ ATOM 695 CD GLN 43 31.510 18.200 70.100 1.00 0.00 C
701
+ ATOM 696 OE1 GLN 43 30.420 18.500 70.600 1.00 0.00 O
702
+ ATOM 697 NE2 GLN 43 31.710 17.630 68.930 1.00 0.00 N
703
+ ATOM 698 1HE2 GLN 43 32.668 17.650 68.640 1.00 0.00 H
704
+ ATOM 699 2HE2 GLN 43 31.016 16.996 68.588 1.00 0.00 H
705
+ ATOM 700 C GLN 43 36.180 17.650 72.040 1.00 0.00 C
706
+ ATOM 701 O GLN 43 36.180 17.720 73.300 1.00 0.00 O
707
+ ATOM 702 N ALA 44 36.950 16.790 71.300 1.00 0.00 N
708
+ ATOM 703 HN ALA 44 36.980 16.950 70.316 1.00 0.00 H
709
+ ATOM 704 CA ALA 44 37.990 15.920 71.840 1.00 0.00 C
710
+ ATOM 705 HA ALA 44 37.556 15.288 72.602 1.00 0.00 H
711
+ ATOM 706 CB ALA 44 38.470 14.950 70.670 1.00 0.00 C
712
+ ATOM 707 HB1 ALA 44 39.308 14.282 70.960 1.00 0.00 H
713
+ ATOM 708 HB2 ALA 44 37.618 14.368 70.258 1.00 0.00 H
714
+ ATOM 709 HB3 ALA 44 38.900 15.590 69.870 1.00 0.00 H
715
+ ATOM 710 C ALA 44 39.100 16.680 72.570 1.00 0.00 C
716
+ ATOM 711 O ALA 44 39.490 16.350 73.670 1.00 0.00 O
717
+ ATOM 712 N GLN 45 39.630 17.810 71.970 1.00 0.00 N
718
+ ATOM 713 HN GLN 45 39.328 18.122 71.074 1.00 0.00 H
719
+ ATOM 714 CA GLN 45 40.710 18.610 72.570 1.00 0.00 C
720
+ ATOM 715 HA GLN 45 41.502 17.918 72.810 1.00 0.00 H
721
+ ATOM 716 CB GLN 45 41.390 19.680 71.580 1.00 0.00 C
722
+ ATOM 717 HB1 GLN 45 40.456 20.212 71.298 1.00 0.00 H
723
+ ATOM 718 HB2 GLN 45 41.982 20.392 72.192 1.00 0.00 H
724
+ ATOM 719 CG GLN 45 42.280 19.100 70.380 1.00 0.00 C
725
+ ATOM 720 HG1 GLN 45 43.268 18.810 70.800 1.00 0.00 H
726
+ ATOM 721 HG2 GLN 45 41.728 18.258 69.910 1.00 0.00 H
727
+ ATOM 722 CD GLN 45 42.410 20.160 69.360 1.00 0.00 C
728
+ ATOM 723 OE1 GLN 45 43.450 20.860 69.400 1.00 0.00 O
729
+ ATOM 724 NE2 GLN 45 41.440 20.400 68.440 1.00 0.00 N
730
+ ATOM 725 1HE2 GLN 45 40.580 19.890 68.490 1.00 0.00 H
731
+ ATOM 726 2HE2 GLN 45 41.720 20.948 67.652 1.00 0.00 H
732
+ ATOM 727 C GLN 45 40.280 19.270 73.880 1.00 0.00 C
733
+ ATOM 728 O GLN 45 41.070 19.270 74.790 1.00 0.00 O
734
+ ATOM 729 N ALA 46 39.080 19.940 73.990 1.00 0.00 N
735
+ ATOM 730 HN ALA 46 38.510 19.820 73.180 1.00 0.00 H
736
+ ATOM 731 CA ALA 46 38.430 20.560 75.120 1.00 0.00 C
737
+ ATOM 732 HA ALA 46 39.130 21.330 75.410 1.00 0.00 H
738
+ ATOM 733 CB ALA 46 37.120 21.250 74.720 1.00 0.00 C
739
+ ATOM 734 HB1 ALA 46 37.460 22.008 73.982 1.00 0.00 H
740
+ ATOM 735 HB2 ALA 46 36.372 20.590 74.230 1.00 0.00 H
741
+ ATOM 736 HB3 ALA 46 36.800 21.872 75.582 1.00 0.00 H
742
+ ATOM 737 C ALA 46 38.170 19.520 76.180 1.00 0.00 C
743
+ ATOM 738 O ALA 46 38.200 19.900 77.360 1.00 0.00 O
744
+ ATOM 739 N GLU 47 38.040 18.190 75.830 1.00 0.00 N
745
+ ATOM 740 HN GLU 47 38.030 17.920 74.870 1.00 0.00 H
746
+ ATOM 741 CA GLU 47 37.930 17.150 76.820 1.00 0.00 C
747
+ ATOM 742 HA GLU 47 37.508 17.692 77.654 1.00 0.00 H
748
+ ATOM 743 CB GLU 47 37.100 15.900 76.450 1.00 0.00 C
749
+ ATOM 744 HB1 GLU 47 37.390 15.530 75.442 1.00 0.00 H
750
+ ATOM 745 HB2 GLU 47 37.312 15.144 77.236 1.00 0.00 H
751
+ ATOM 746 CG GLU 47 35.550 16.240 76.200 1.00 0.00 C
752
+ ATOM 747 HG1 GLU 47 35.370 17.320 76.010 1.00 0.00 H
753
+ ATOM 748 HG2 GLU 47 35.190 15.620 75.350 1.00 0.00 H
754
+ ATOM 749 CD GLU 47 34.710 15.920 77.430 1.00 0.00 C
755
+ ATOM 750 OE1 GLU 47 34.930 16.420 78.590 1.00 0.00 O
756
+ ATOM 751 OE2 GLU 47 33.820 15.050 77.330 1.00 0.00 O
757
+ ATOM 752 C GLU 47 39.290 16.590 77.250 1.00 0.00 C
758
+ ATOM 753 O GLU 47 39.520 16.270 78.400 1.00 0.00 O
759
+ ATOM 754 N ILE 48 40.310 16.600 76.340 1.00 0.00 N
760
+ ATOM 755 HN ILE 48 40.060 16.770 75.390 1.00 0.00 H
761
+ ATOM 756 CA ILE 48 41.690 16.290 76.730 1.00 0.00 C
762
+ ATOM 757 HA ILE 48 41.590 15.332 77.218 1.00 0.00 H
763
+ ATOM 758 CB ILE 48 42.670 16.220 75.580 1.00 0.00 C
764
+ ATOM 759 HB ILE 48 42.660 17.176 75.012 1.00 0.00 H
765
+ ATOM 760 CG2 ILE 48 44.180 16.090 76.070 1.00 0.00 C
766
+ ATOM 761 1HG2 ILE 48 44.410 15.242 76.750 1.00 0.00 H
767
+ ATOM 762 2HG2 ILE 48 44.710 15.900 75.112 1.00 0.00 H
768
+ ATOM 763 3HG2 ILE 48 44.592 16.984 76.582 1.00 0.00 H
769
+ ATOM 764 CG1 ILE 48 42.290 15.040 74.690 1.00 0.00 C
770
+ ATOM 765 1HG1 ILE 48 42.522 14.054 75.144 1.00 0.00 H
771
+ ATOM 766 2HG1 ILE 48 41.184 14.970 74.600 1.00 0.00 H
772
+ ATOM 767 CD ILE 48 42.940 15.120 73.300 1.00 0.00 C
773
+ ATOM 768 HD1 ILE 48 42.590 16.080 72.860 1.00 0.00 H
774
+ ATOM 769 HD2 ILE 48 44.048 15.050 73.290 1.00 0.00 H
775
+ ATOM 770 HD3 ILE 48 42.670 14.200 72.740 1.00 0.00 H
776
+ ATOM 771 C ILE 48 42.220 17.320 77.780 1.00 0.00 C
777
+ ATOM 772 O ILE 48 42.800 16.970 78.780 1.00 0.00 O
778
+ ATOM 773 N GLU 49 41.950 18.660 77.540 1.00 0.00 N
779
+ ATOM 774 HN GLU 49 41.610 18.910 76.638 1.00 0.00 H
780
+ ATOM 775 CA GLU 49 42.230 19.680 78.470 1.00 0.00 C
781
+ ATOM 776 HA GLU 49 43.248 19.510 78.790 1.00 0.00 H
782
+ ATOM 777 CB GLU 49 41.960 21.180 78.010 1.00 0.00 C
783
+ ATOM 778 HB1 GLU 49 40.888 21.170 77.720 1.00 0.00 H
784
+ ATOM 779 HB2 GLU 49 42.040 21.978 78.778 1.00 0.00 H
785
+ ATOM 780 CG GLU 49 42.810 21.530 76.720 1.00 0.00 C
786
+ ATOM 781 HG1 GLU 49 43.842 21.560 77.130 1.00 0.00 H
787
+ ATOM 782 HG2 GLU 49 42.690 20.660 76.040 1.00 0.00 H
788
+ ATOM 783 CD GLU 49 42.470 22.750 75.950 1.00 0.00 C
789
+ ATOM 784 OE1 GLU 49 41.590 23.540 76.330 1.00 0.00 O
790
+ ATOM 785 OE2 GLU 49 43.110 22.920 74.870 1.00 0.00 O
791
+ ATOM 786 C GLU 49 41.540 19.560 79.820 1.00 0.00 C
792
+ ATOM 787 O GLU 49 42.140 19.860 80.890 1.00 0.00 O
793
+ ATOM 788 N ALA 50 40.260 19.270 79.690 1.00 0.00 N
794
+ ATOM 789 HN ALA 50 39.788 19.028 78.846 1.00 0.00 H
795
+ ATOM 790 CA ALA 50 39.480 19.040 80.830 1.00 0.00 C
796
+ ATOM 791 HA ALA 50 39.628 19.894 81.476 1.00 0.00 H
797
+ ATOM 792 CB ALA 50 37.960 19.090 80.530 1.00 0.00 C
798
+ ATOM 793 HB1 ALA 50 37.460 19.130 81.520 1.00 0.00 H
799
+ ATOM 794 HB2 ALA 50 37.690 19.992 79.940 1.00 0.00 H
800
+ ATOM 795 HB3 ALA 50 37.810 18.192 79.892 1.00 0.00 H
801
+ ATOM 796 C ALA 50 39.830 17.930 81.740 1.00 0.00 C
802
+ ATOM 797 O ALA 50 39.960 18.120 82.910 1.00 0.00 O
803
+ ATOM 798 N GLU 51 40.090 16.710 81.200 1.00 0.00 N
804
+ ATOM 799 HN GLU 51 39.940 16.530 80.230 1.00 0.00 H
805
+ ATOM 800 CA GLU 51 40.680 15.650 81.990 1.00 0.00 C
806
+ ATOM 801 HA GLU 51 40.012 15.510 82.828 1.00 0.00 H
807
+ ATOM 802 CB GLU 51 40.880 14.330 81.130 1.00 0.00 C
808
+ ATOM 803 HB1 GLU 51 39.876 13.938 80.860 1.00 0.00 H
809
+ ATOM 804 HB2 GLU 51 41.342 14.450 80.126 1.00 0.00 H
810
+ ATOM 805 CG GLU 51 41.600 13.220 81.860 1.00 0.00 C
811
+ ATOM 806 HG1 GLU 51 42.678 13.470 81.970 1.00 0.00 H
812
+ ATOM 807 HG2 GLU 51 41.092 13.080 82.838 1.00 0.00 H
813
+ ATOM 808 CD GLU 51 41.600 11.950 81.080 1.00 0.00 C
814
+ ATOM 809 OE1 GLU 51 41.970 11.990 79.870 1.00 0.00 O
815
+ ATOM 810 OE2 GLU 51 41.400 10.870 81.730 1.00 0.00 O
816
+ ATOM 811 C GLU 51 42.040 16.000 82.560 1.00 0.00 C
817
+ ATOM 812 O GLU 51 42.220 15.830 83.760 1.00 0.00 O
818
+ ATOM 813 N ARG 52 42.880 16.750 81.840 1.00 0.00 N
819
+ ATOM 814 HN ARG 52 42.540 17.100 80.970 1.00 0.00 H
820
+ ATOM 815 CA ARG 52 44.110 17.300 82.460 1.00 0.00 C
821
+ ATOM 816 HA ARG 52 44.670 16.468 82.860 1.00 0.00 H
822
+ ATOM 817 CB ARG 52 45.030 17.860 81.320 1.00 0.00 C
823
+ ATOM 818 HB1 ARG 52 44.420 18.550 80.700 1.00 0.00 H
824
+ ATOM 819 HB2 ARG 52 45.906 18.362 81.782 1.00 0.00 H
825
+ ATOM 820 CG ARG 52 45.570 16.730 80.390 1.00 0.00 C
826
+ ATOM 821 HG1 ARG 52 46.278 16.072 80.938 1.00 0.00 H
827
+ ATOM 822 HG2 ARG 52 44.790 16.000 80.080 1.00 0.00 H
828
+ ATOM 823 CD ARG 52 46.290 17.190 79.160 1.00 0.00 C
829
+ ATOM 824 HD1 ARG 52 46.390 16.414 78.374 1.00 0.00 H
830
+ ATOM 825 HD2 ARG 52 45.742 17.978 78.602 1.00 0.00 H
831
+ ATOM 826 NE ARG 52 47.630 17.810 79.610 1.00 0.00 N
832
+ ATOM 827 HE ARG 52 47.900 18.770 79.680 1.00 0.00 H
833
+ ATOM 828 CZ ARG 52 48.710 17.090 79.420 1.00 0.00 C
834
+ ATOM 829 NH1 ARG 52 48.750 15.940 78.920 1.00 0.00 N
835
+ ATOM 830 1HH1 ARG 52 48.022 15.322 79.218 1.00 0.00 H
836
+ ATOM 831 2HH1 ARG 52 49.574 15.544 78.514 1.00 0.00 H
837
+ ATOM 832 NH2 ARG 52 49.870 17.650 79.580 1.00 0.00 N
838
+ ATOM 833 1HH2 ARG 52 49.970 18.636 79.720 1.00 0.00 H
839
+ ATOM 834 2HH2 ARG 52 50.688 17.210 79.210 1.00 0.00 H
840
+ ATOM 835 C ARG 52 43.990 18.350 83.690 1.00 0.00 C
841
+ ATOM 836 O ARG 52 44.600 18.210 84.780 1.00 0.00 O
842
+ ATOM 837 N LYS 53 43.120 19.410 83.600 1.00 0.00 N
843
+ ATOM 838 HN LYS 53 42.652 19.560 82.732 1.00 0.00 H
844
+ ATOM 839 CA LYS 53 42.720 20.290 84.670 1.00 0.00 C
845
+ ATOM 840 HA LYS 53 43.614 20.782 85.022 1.00 0.00 H
846
+ ATOM 841 CB LYS 53 41.770 21.410 84.100 1.00 0.00 C
847
+ ATOM 842 HB1 LYS 53 42.400 22.120 83.520 1.00 0.00 H
848
+ ATOM 843 HB2 LYS 53 41.050 21.110 83.310 1.00 0.00 H
849
+ ATOM 844 CG LYS 53 41.150 22.340 85.200 1.00 0.00 C
850
+ ATOM 845 HG1 LYS 53 40.450 21.740 85.820 1.00 0.00 H
851
+ ATOM 846 HG2 LYS 53 42.032 22.742 85.742 1.00 0.00 H
852
+ ATOM 847 CD LYS 53 40.430 23.500 84.490 1.00 0.00 C
853
+ ATOM 848 HD1 LYS 53 41.020 23.920 83.648 1.00 0.00 H
854
+ ATOM 849 HD2 LYS 53 39.476 23.168 84.028 1.00 0.00 H
855
+ ATOM 850 CE LYS 53 40.110 24.640 85.460 1.00 0.00 C
856
+ ATOM 851 HE1 LYS 53 40.874 25.032 86.164 1.00 0.00 H
857
+ ATOM 852 HE2 LYS 53 39.708 25.482 84.858 1.00 0.00 H
858
+ ATOM 853 NZ LYS 53 38.990 24.330 86.330 1.00 0.00 N
859
+ ATOM 854 HZ1 LYS 53 39.220 23.680 87.110 1.00 0.00 H
860
+ ATOM 855 HZ2 LYS 53 38.610 25.128 86.878 1.00 0.00 H
861
+ ATOM 856 HZ3 LYS 53 38.256 23.834 85.784 1.00 0.00 H
862
+ ATOM 857 C LYS 53 42.070 19.610 85.830 1.00 0.00 C
863
+ ATOM 858 O LYS 53 42.350 19.840 87.000 1.00 0.00 O
864
+ ATOM 859 N ARG 54 41.150 18.650 85.540 1.00 0.00 N
865
+ ATOM 860 HN ARG 54 40.910 18.510 84.582 1.00 0.00 H
866
+ ATOM 861 CA ARG 54 40.450 17.780 86.540 1.00 0.00 C
867
+ ATOM 862 HA ARG 54 39.852 18.308 87.268 1.00 0.00 H
868
+ ATOM 863 CB ARG 54 39.460 16.730 85.930 1.00 0.00 C
869
+ ATOM 864 HB1 ARG 54 39.880 16.150 85.080 1.00 0.00 H
870
+ ATOM 865 HB2 ARG 54 39.148 15.976 86.684 1.00 0.00 H
871
+ ATOM 866 CG ARG 54 38.130 17.350 85.430 1.00 0.00 C
872
+ ATOM 867 HG1 ARG 54 37.562 17.828 86.256 1.00 0.00 H
873
+ ATOM 868 HG2 ARG 54 38.350 18.140 84.680 1.00 0.00 H
874
+ ATOM 869 CD ARG 54 37.280 16.300 84.790 1.00 0.00 C
875
+ ATOM 870 HD1 ARG 54 37.840 15.740 84.010 1.00 0.00 H
876
+ ATOM 871 HD2 ARG 54 36.990 15.532 85.538 1.00 0.00 H
877
+ ATOM 872 NE ARG 54 36.070 16.940 84.130 1.00 0.00 N
878
+ ATOM 873 HE ARG 54 35.830 17.868 84.420 1.00 0.00 H
879
+ ATOM 874 CZ ARG 54 35.210 16.270 83.360 1.00 0.00 C
880
+ ATOM 875 NH1 ARG 54 35.260 15.000 83.090 1.00 0.00 N
881
+ ATOM 876 1HH1 ARG 54 36.176 14.608 83.170 1.00 0.00 H
882
+ ATOM 877 2HH1 ARG 54 34.660 14.510 82.460 1.00 0.00 H
883
+ ATOM 878 NH2 ARG 54 34.240 17.040 82.880 1.00 0.00 N
884
+ ATOM 879 1HH2 ARG 54 34.230 18.032 83.000 1.00 0.00 H
885
+ ATOM 880 2HH2 ARG 54 33.462 16.532 82.510 1.00 0.00 H
886
+ ATOM 881 C ARG 54 41.400 16.910 87.360 1.00 0.00 C
887
+ ATOM 882 O ARG 54 41.380 16.920 88.560 1.00 0.00 O
888
+ ATOM 883 N ALA 55 42.400 16.270 86.660 1.00 0.00 N
889
+ ATOM 884 HN ALA 55 42.360 16.102 85.678 1.00 0.00 H
890
+ ATOM 885 CA ALA 55 43.550 15.650 87.250 1.00 0.00 C
891
+ ATOM 886 HA ALA 55 43.240 14.788 87.822 1.00 0.00 H
892
+ ATOM 887 CB ALA 55 44.340 14.950 86.180 1.00 0.00 C
893
+ ATOM 888 HB1 ALA 55 43.690 14.340 85.520 1.00 0.00 H
894
+ ATOM 889 HB2 ALA 55 44.888 15.696 85.564 1.00 0.00 H
895
+ ATOM 890 HB3 ALA 55 45.064 14.266 86.672 1.00 0.00 H
896
+ ATOM 891 C ALA 55 44.460 16.620 88.090 1.00 0.00 C
897
+ ATOM 892 O ALA 55 44.690 16.270 89.260 1.00 0.00 O
898
+ ATOM 893 N ARG 56 44.850 17.790 87.650 1.00 0.00 N
899
+ ATOM 894 HN ARG 56 44.640 17.950 86.688 1.00 0.00 H
900
+ ATOM 895 CA ARG 56 45.640 18.720 88.450 1.00 0.00 C
901
+ ATOM 896 HA ARG 56 46.492 18.138 88.770 1.00 0.00 H
902
+ ATOM 897 CB ARG 56 46.310 19.890 87.670 1.00 0.00 C
903
+ ATOM 898 HB1 ARG 56 45.548 20.602 87.288 1.00 0.00 H
904
+ ATOM 899 HB2 ARG 56 46.990 20.460 88.340 1.00 0.00 H
905
+ ATOM 900 CG ARG 56 47.300 19.360 86.590 1.00 0.00 C
906
+ ATOM 901 HG1 ARG 56 47.992 18.628 87.060 1.00 0.00 H
907
+ ATOM 902 HG2 ARG 56 46.800 18.920 85.700 1.00 0.00 H
908
+ ATOM 903 CD ARG 56 48.110 20.600 86.000 1.00 0.00 C
909
+ ATOM 904 HD1 ARG 56 48.610 21.240 86.760 1.00 0.00 H
910
+ ATOM 905 HD2 ARG 56 48.848 20.260 85.242 1.00 0.00 H
911
+ ATOM 906 NE ARG 56 47.110 21.480 85.310 1.00 0.00 N
912
+ ATOM 907 HE ARG 56 46.962 22.414 85.638 1.00 0.00 H
913
+ ATOM 908 CZ ARG 56 46.430 21.290 84.170 1.00 0.00 C
914
+ ATOM 909 NH1 ARG 56 46.630 20.160 83.490 1.00 0.00 N
915
+ ATOM 910 1HH1 ARG 56 47.212 19.408 83.800 1.00 0.00 H
916
+ ATOM 911 2HH1 ARG 56 46.290 20.080 82.552 1.00 0.00 H
917
+ ATOM 912 NH2 ARG 56 45.610 22.230 83.660 1.00 0.00 N
918
+ ATOM 913 1HH2 ARG 56 45.450 23.088 84.148 1.00 0.00 H
919
+ ATOM 914 2HH2 ARG 56 45.040 22.000 82.870 1.00 0.00 H
920
+ ATOM 915 C ARG 56 44.990 19.160 89.800 1.00 0.00 C
921
+ ATOM 916 O ARG 56 45.710 19.130 90.830 1.00 0.00 O
922
+ ATOM 917 N GLU 57 43.640 19.480 89.790 1.00 0.00 N
923
+ ATOM 918 HN GLU 57 43.170 19.520 88.912 1.00 0.00 H
924
+ ATOM 919 CA GLU 57 42.810 19.760 90.920 1.00 0.00 C
925
+ ATOM 920 HA GLU 57 42.950 20.686 91.458 1.00 0.00 H
926
+ ATOM 921 CB GLU 57 41.360 20.080 90.340 1.00 0.00 C
927
+ ATOM 922 HB1 GLU 57 41.032 19.334 89.584 1.00 0.00 H
928
+ ATOM 923 HB2 GLU 57 40.632 20.070 91.178 1.00 0.00 H
929
+ ATOM 924 CG GLU 57 41.370 21.430 89.660 1.00 0.00 C
930
+ ATOM 925 HG1 GLU 57 41.580 22.290 90.330 1.00 0.00 H
931
+ ATOM 926 HG2 GLU 57 42.214 21.410 88.938 1.00 0.00 H
932
+ ATOM 927 CD GLU 57 40.130 21.860 88.900 1.00 0.00 C
933
+ ATOM 928 OE1 GLU 57 39.100 21.130 88.820 1.00 0.00 O
934
+ ATOM 929 OE2 GLU 57 40.100 23.020 88.450 1.00 0.00 O
935
+ ATOM 930 C GLU 57 42.740 18.740 91.990 1.00 0.00 C
936
+ ATOM 931 O GLU 57 42.590 19.110 93.170 1.00 0.00 O
937
+ ATOM 932 N GLU 58 42.760 17.490 91.520 1.00 0.00 N
938
+ ATOM 933 HN GLU 58 42.860 17.430 90.530 1.00 0.00 H
939
+ ATOM 934 CA GLU 58 42.880 16.340 92.430 1.00 0.00 C
940
+ ATOM 935 HA GLU 58 42.130 16.500 93.190 1.00 0.00 H
941
+ ATOM 936 CB GLU 58 42.690 15.060 91.620 1.00 0.00 C
942
+ ATOM 937 HB1 GLU 58 43.170 15.040 90.618 1.00 0.00 H
943
+ ATOM 938 HB2 GLU 58 43.150 14.180 92.120 1.00 0.00 H
944
+ ATOM 939 CG GLU 58 41.140 14.810 91.320 1.00 0.00 C
945
+ ATOM 940 HG1 GLU 58 40.698 15.702 90.828 1.00 0.00 H
946
+ ATOM 941 HG2 GLU 58 41.140 14.010 90.550 1.00 0.00 H
947
+ ATOM 942 CD GLU 58 40.400 14.540 92.540 1.00 0.00 C
948
+ ATOM 943 OE1 GLU 58 39.430 15.300 92.840 1.00 0.00 O
949
+ ATOM 944 OE2 GLU 58 40.710 13.490 93.290 1.00 0.00 O
950
+ ATOM 945 C GLU 58 44.300 16.240 93.040 1.00 0.00 C
951
+ ATOM 946 O GLU 58 44.370 15.940 94.300 1.00 0.00 O
952
+ ATOM 947 N LEU 59 45.430 16.590 92.340 1.00 0.00 N
953
+ ATOM 948 HN LEU 59 45.440 16.600 91.342 1.00 0.00 H
954
+ ATOM 949 CA LEU 59 46.770 16.420 92.880 1.00 0.00 C
955
+ ATOM 950 HA LEU 59 46.810 15.550 93.520 1.00 0.00 H
956
+ ATOM 951 CB LEU 59 47.820 16.230 91.700 1.00 0.00 C
957
+ ATOM 952 HB1 LEU 59 47.690 17.170 91.120 1.00 0.00 H
958
+ ATOM 953 HB2 LEU 59 48.810 16.030 92.160 1.00 0.00 H
959
+ ATOM 954 CG LEU 59 47.480 14.950 90.800 1.00 0.00 C
960
+ ATOM 955 HG LEU 59 46.440 14.970 90.410 1.00 0.00 H
961
+ ATOM 956 CD1 LEU 59 48.330 14.900 89.540 1.00 0.00 C
962
+ ATOM 957 1HD1 LEU 59 49.380 14.880 89.900 1.00 0.00 H
963
+ ATOM 958 2HD1 LEU 59 48.220 14.098 88.778 1.00 0.00 H
964
+ ATOM 959 3HD1 LEU 59 48.120 15.818 88.950 1.00 0.00 H
965
+ ATOM 960 CD2 LEU 59 47.650 13.700 91.700 1.00 0.00 C
966
+ ATOM 961 1HD2 LEU 59 47.680 12.748 91.128 1.00 0.00 H
967
+ ATOM 962 2HD2 LEU 59 48.582 13.830 92.290 1.00 0.00 H
968
+ ATOM 963 3HD2 LEU 59 46.812 13.480 92.398 1.00 0.00 H
969
+ ATOM 964 C LEU 59 47.230 17.600 93.770 1.00 0.00 C
970
+ ATOM 965 O LEU 59 48.300 17.500 94.350 1.00 0.00 O
971
+ ATOM 966 N ARG 60 46.360 18.650 93.960 1.00 0.00 N
972
+ ATOM 967 HN ARG 60 45.530 18.710 93.410 1.00 0.00 H
973
+ ATOM 968 CA ARG 60 46.550 19.690 94.920 1.00 0.00 C
974
+ ATOM 969 HA ARG 60 47.456 19.570 95.498 1.00 0.00 H
975
+ ATOM 970 CB ARG 60 46.700 21.160 94.330 1.00 0.00 C
976
+ ATOM 971 HB1 ARG 60 47.212 21.742 95.124 1.00 0.00 H
977
+ ATOM 972 HB2 ARG 60 47.400 21.080 93.470 1.00 0.00 H
978
+ ATOM 973 CG ARG 60 45.510 21.990 93.760 1.00 0.00 C
979
+ ATOM 974 HG1 ARG 60 44.980 21.420 92.968 1.00 0.00 H
980
+ ATOM 975 HG2 ARG 60 44.830 22.010 94.640 1.00 0.00 H
981
+ ATOM 976 CD ARG 60 45.900 23.440 93.310 1.00 0.00 C
982
+ ATOM 977 HD1 ARG 60 45.002 24.078 93.450 1.00 0.00 H
983
+ ATOM 978 HD2 ARG 60 46.630 23.900 94.010 1.00 0.00 H
984
+ ATOM 979 NE ARG 60 46.420 23.280 91.910 1.00 0.00 N
985
+ ATOM 980 HE ARG 60 47.338 22.890 91.840 1.00 0.00 H
986
+ ATOM 981 CZ ARG 60 45.770 23.230 90.800 1.00 0.00 C
987
+ ATOM 982 NH1 ARG 60 44.520 23.670 90.700 1.00 0.00 N
988
+ ATOM 983 1HH1 ARG 60 44.320 24.250 91.490 1.00 0.00 H
989
+ ATOM 984 2HH1 ARG 60 44.110 23.880 89.812 1.00 0.00 H
990
+ ATOM 985 NH2 ARG 60 46.290 22.790 89.680 1.00 0.00 N
991
+ ATOM 986 1HH2 ARG 60 47.224 22.442 89.600 1.00 0.00 H
992
+ ATOM 987 2HH2 ARG 60 45.868 23.062 88.816 1.00 0.00 H
993
+ ATOM 988 C ARG 60 45.470 19.700 95.920 1.00 0.00 C
994
+ ATOM 989 O ARG 60 45.400 20.590 96.780 1.00 0.00 O
995
+ ATOM 990 N LYS 61 44.540 18.730 96.020 1.00 0.00 N
996
+ ATOM 991 HN LYS 61 44.530 17.862 95.530 1.00 0.00 H
997
+ ATOM 992 CA LYS 61 43.360 18.790 96.860 1.00 0.00 C
998
+ ATOM 993 HA LYS 61 42.950 19.788 96.800 1.00 0.00 H
999
+ ATOM 994 CB LYS 61 42.340 17.800 96.280 1.00 0.00 C
1000
+ ATOM 995 HB1 LYS 61 42.390 17.980 95.184 1.00 0.00 H
1001
+ ATOM 996 HB2 LYS 61 42.620 16.728 96.340 1.00 0.00 H
1002
+ ATOM 997 CG LYS 61 40.960 18.020 96.870 1.00 0.00 C
1003
+ ATOM 998 HG1 LYS 61 41.100 17.900 97.966 1.00 0.00 H
1004
+ ATOM 999 HG2 LYS 61 40.568 18.994 96.508 1.00 0.00 H
1005
+ ATOM 1000 CD LYS 61 39.920 16.930 96.550 1.00 0.00 C
1006
+ ATOM 1001 HD1 LYS 61 39.900 16.770 95.450 1.00 0.00 H
1007
+ ATOM 1002 HD2 LYS 61 40.262 15.976 97.002 1.00 0.00 H
1008
+ ATOM 1003 CE LYS 61 38.510 17.170 97.020 1.00 0.00 C
1009
+ ATOM 1004 HE1 LYS 61 38.560 17.330 98.118 1.00 0.00 H
1010
+ ATOM 1005 HE2 LYS 61 38.050 18.108 96.640 1.00 0.00 H
1011
+ ATOM 1006 NZ LYS 61 37.650 16.030 96.840 1.00 0.00 N
1012
+ ATOM 1007 HZ1 LYS 61 36.804 16.268 97.398 1.00 0.00 H
1013
+ ATOM 1008 HZ2 LYS 61 37.400 15.820 95.852 1.00 0.00 H
1014
+ ATOM 1009 HZ3 LYS 61 38.122 15.176 97.202 1.00 0.00 H
1015
+ ATOM 1010 C LYS 61 43.680 18.350 98.330 1.00 0.00 C
1016
+ ATOM 1011 OT1 LYS 61 44.390 17.320 98.530 1.00 0.00 O
1017
+ ATOM 1012 OT2 LYS 61 43.170 19.020 99.300 1.00 0.00 O
1018
+ TER
1019
+ ENDMDL
atlas_1000_analysis/1l2p_A/1l2p_A_Bfactor.tsv ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ 42.97
3
+ 43.21
4
+ 39.48
5
+ 38.34
6
+ 35.93
7
+ 32.5
8
+ 29.63
9
+ 28.52
10
+ 27.11
11
+ 28.1
12
+ 21.99
13
+ 24.06
14
+ 21.62
15
+ 18.72
16
+ 17.43
17
+ 19.31
18
+ 18.45
19
+ 15.11
20
+ 18.83
21
+ 16.94
22
+ 18.59
23
+ 17.13
24
+ 15.12
25
+ 16.34
26
+ 14.66
27
+ 16.93
28
+ 18.29
29
+ 15.26
30
+ 17.76
31
+ 21.59
32
+ 19.51
33
+ 19.73
34
+ 21.29
35
+ 29.3
36
+ 29.41
37
+ 28.29
38
+ 27.21
39
+ 29.21
40
+ 28.39
41
+ 22.61
42
+ 23.12
43
+ 23.06
44
+ 23.67
45
+ 19.19
46
+ 22.73
47
+ 21.84
48
+ 21.3
49
+ 21.84
50
+ 22.71
51
+ 20.91
52
+ 19.77
53
+ 18.58
54
+ 20.03
55
+ 21.73
56
+ 17.25
57
+ 18.77
58
+ 26.27
59
+ 27.84
60
+ 28.74
61
+ 32.5
62
+ 37.27
atlas_1000_analysis/1l2p_A/1l2p_A_Neq.tsv ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ T 1.0 1.0 1.0
3
+ D 1.0 1.0 1.0
4
+ Q 2.111 1.41 1.815
5
+ L 1.905 1.381 1.716
6
+ K 1.0 1.009 1.002
7
+ K 1.0 1.0 1.0
8
+ A 1.0 1.139 1.0
9
+ K 1.0 1.048 1.0
10
+ A 1.0 1.429 1.0
11
+ E 1.0 1.132 1.001
12
+ A 1.0 1.111 1.0
13
+ Q 1.0 1.012 1.0
14
+ V 1.0 1.363 1.0
15
+ I 1.005 1.001 1.0
16
+ I 1.036 1.0 1.0
17
+ E 1.001 1.0 1.0
18
+ Q 1.018 1.0 1.0
19
+ A 1.114 1.0 1.0
20
+ N 1.0 1.0 1.0
21
+ K 1.0 1.0 1.0
22
+ R 1.002 1.0 1.0
23
+ R 1.0 1.0 1.004
24
+ S 1.0 1.0 1.0
25
+ Q 1.0 1.0 1.0
26
+ I 1.002 1.0 1.0
27
+ L 1.0 1.0 1.0
28
+ D 1.0 1.0 1.0
29
+ E 1.0 1.0 1.0
30
+ A 1.0 1.0 1.0
31
+ K 1.0 1.0 1.0
32
+ A 1.0 1.0 1.0
33
+ E 1.0 1.0 1.0
34
+ A 1.0 1.0 1.0
35
+ E 1.0 1.0 1.0
36
+ Q 1.0 1.0 1.0
37
+ E 1.0 1.0 1.0
38
+ R 1.0 1.001 1.0
39
+ T 1.0 1.0 1.0
40
+ K 1.0 1.0 1.0
41
+ I 1.0 1.0 1.0
42
+ V 1.0 1.0 1.0
43
+ A 1.0 1.0 1.0
44
+ Q 1.0 1.0 1.0
45
+ A 1.0 1.0 1.0
46
+ Q 1.0 1.0 1.0
47
+ A 1.0 1.0 1.0
48
+ E 1.0 1.0 1.0
49
+ I 1.0 1.0 1.0
50
+ E 1.0 1.0 1.0
51
+ A 1.0 1.0 1.0
52
+ E 1.0 1.0 1.0
53
+ R 1.0 1.0 1.0
54
+ K 1.0 1.376 1.0
55
+ R 1.001 2.05 1.003
56
+ A 1.0 3.26 1.001
57
+ R 1.001 3.829 2.26
58
+ E 2.213 5.308 2.825
59
+ E 2.519 4.079 2.632
60
+ L 2.344 5.077 4.93
61
+ R 1.0 1.0 1.0
62
+ K 1.0 1.0 1.0
atlas_1000_analysis/1l2p_A/1l2p_A_RMSD.tsv ADDED
@@ -0,0 +1,1002 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time RMSD_R1 RMSD_R2 RMSD_R3
2
+ 0.0 0.0 0.0 0.0
3
+ 0.1 3.35 1.89 1.27
4
+ 0.2 1.56 1.33 2.69
5
+ 0.3 3.27 3.1 1.53
6
+ 0.4 3.27 1.91 3.31
7
+ 0.5 1.54 4.1 3.56
8
+ 0.6 1.43 3.32 4.45
9
+ 0.7 2.38 3.3 2.38
10
+ 0.8 2.31 4.77 3.75
11
+ 0.9 1.61 3.39 3.1
12
+ 1.0 1.69 4.33 4.35
13
+ 1.1 3.19 3.42 1.97
14
+ 1.2 2.7 2.65 4.35
15
+ 1.3 3.14 2.34 3.09
16
+ 1.4 3.58 2.6 2.06
17
+ 1.5 2.64 3.33 1.29
18
+ 1.6 3.37 1.84 2.94
19
+ 1.7 2.15 1.7 1.6
20
+ 1.8 1.79 2.58 2.2
21
+ 1.9 1.9 2.48 1.98
22
+ 2.0 2.31 2.95 3.03
23
+ 2.1 3.11 2.63 5.12
24
+ 2.2 3.73 2.18 4.14
25
+ 2.3 2.08 2.44 3.88
26
+ 2.4 3.5 2.4 3.91
27
+ 2.5 3.53 1.79 4.92
28
+ 2.6 3.0 2.15 4.16
29
+ 2.7 2.15 2.43 4.48
30
+ 2.8 2.01 1.92 5.29
31
+ 2.9 4.78 1.71 3.82
32
+ 3.0 3.09 1.87 4.29
33
+ 3.1 2.7 2.33 4.71
34
+ 3.2 3.72 2.23 3.72
35
+ 3.3 3.73 1.63 3.1
36
+ 3.4 3.07 4.17 2.73
37
+ 3.5 1.2 3.93 3.88
38
+ 3.6 2.5 2.31 2.79
39
+ 3.7 4.33 1.8 2.26
40
+ 3.8 4.54 3.17 1.74
41
+ 3.9 3.79 3.12 2.07
42
+ 4.0 4.79 4.01 1.73
43
+ 4.1 4.55 2.04 2.04
44
+ 4.2 4.39 1.82 1.92
45
+ 4.3 3.16 1.49 1.34
46
+ 4.4 2.86 3.08 2.1
47
+ 4.5 2.21 3.91 2.66
48
+ 4.6 2.26 3.84 2.58
49
+ 4.7 1.77 3.99 3.45
50
+ 4.8 2.04 4.45 2.62
51
+ 4.9 2.46 2.11 2.02
52
+ 5.0 3.21 2.03 2.46
53
+ 5.1 3.26 2.36 4.44
54
+ 5.2 4.51 3.83 5.0
55
+ 5.3 4.81 3.44 2.86
56
+ 5.4 3.32 1.94 3.01
57
+ 5.5 2.7 2.11 1.4
58
+ 5.6 2.82 2.54 1.77
59
+ 5.7 2.87 2.86 2.15
60
+ 5.8 2.9 2.4 1.81
61
+ 5.9 3.44 3.37 1.59
62
+ 6.0 2.85 3.88 1.61
63
+ 6.1 2.37 4.25 3.64
64
+ 6.2 3.47 5.86 3.24
65
+ 6.3 3.94 6.57 3.1
66
+ 6.4 3.16 4.06 4.37
67
+ 6.5 1.45 3.3 5.25
68
+ 6.6 2.23 2.45 4.31
69
+ 6.7 1.86 1.6 3.63
70
+ 6.8 3.23 2.06 3.77
71
+ 6.9 2.2 2.07 2.82
72
+ 7.0 2.65 2.1 2.73
73
+ 7.1 2.87 1.89 3.28
74
+ 7.2 2.72 1.37 2.73
75
+ 7.3 4.15 1.4 2.47
76
+ 7.4 3.44 1.86 3.68
77
+ 7.5 2.8 3.09 2.54
78
+ 7.6 2.95 3.17 2.32
79
+ 7.7 3.0 2.5 3.3
80
+ 7.8 3.25 1.89 2.21
81
+ 7.9 3.7 2.21 1.79
82
+ 8.0 4.32 3.66 1.74
83
+ 8.1 4.73 2.7 2.01
84
+ 8.2 4.77 3.82 2.16
85
+ 8.3 3.74 2.85 3.62
86
+ 8.4 3.64 1.73 3.81
87
+ 8.5 3.66 2.0 3.07
88
+ 8.6 2.43 1.52 3.08
89
+ 8.7 2.73 1.61 1.9
90
+ 8.8 1.91 2.56 3.31
91
+ 8.9 2.31 2.8 2.63
92
+ 9.0 2.22 2.95 1.62
93
+ 9.1 2.03 2.32 2.2
94
+ 9.2 1.4 3.3 2.92
95
+ 9.3 1.39 3.86 2.64
96
+ 9.4 1.85 4.66 2.19
97
+ 9.5 1.38 4.29 3.08
98
+ 9.6 1.46 6.75 3.89
99
+ 9.7 1.8 3.94 4.45
100
+ 9.8 0.95 3.98 3.55
101
+ 9.9 2.16 3.93 1.96
102
+ 10.0 3.93 3.06 2.1
103
+ 10.1 3.03 3.18 2.4
104
+ 10.2 2.6 2.37 2.64
105
+ 10.3 2.73 2.03 3.08
106
+ 10.4 3.61 1.49 2.14
107
+ 10.5 3.61 1.71 2.48
108
+ 10.6 3.12 1.64 2.15
109
+ 10.7 2.24 2.69 3.1
110
+ 10.8 2.77 1.68 2.95
111
+ 10.9 1.24 2.2 1.66
112
+ 11.0 1.28 2.73 1.71
113
+ 11.1 2.84 2.2 2.84
114
+ 11.2 2.8 2.7 2.87
115
+ 11.3 3.67 3.9 2.23
116
+ 11.4 2.77 1.85 2.15
117
+ 11.5 2.72 2.1 3.44
118
+ 11.6 2.33 2.0 2.09
119
+ 11.7 2.51 1.73 1.78
120
+ 11.8 2.45 2.14 1.75
121
+ 11.9 2.28 2.8 2.44
122
+ 12.0 3.58 1.89 3.99
123
+ 12.1 3.24 2.91 4.64
124
+ 12.2 4.1 2.96 3.63
125
+ 12.3 3.9 3.2 1.92
126
+ 12.4 3.36 3.86 2.13
127
+ 12.5 1.85 3.17 2.35
128
+ 12.6 2.53 2.66 3.14
129
+ 12.7 2.37 2.27 2.78
130
+ 12.8 2.07 1.49 2.0
131
+ 12.9 3.81 1.49 3.77
132
+ 13.0 3.01 1.88 3.89
133
+ 13.1 2.5 1.64 4.1
134
+ 13.2 2.17 2.44 3.81
135
+ 13.3 2.27 1.45 3.22
136
+ 13.4 1.56 1.62 3.61
137
+ 13.5 1.93 2.23 3.51
138
+ 13.6 1.74 2.94 4.33
139
+ 13.7 1.55 3.45 3.03
140
+ 13.8 2.25 4.47 3.19
141
+ 13.9 1.57 3.96 2.29
142
+ 14.0 1.99 2.95 1.69
143
+ 14.1 2.45 2.83 1.7
144
+ 14.2 1.51 2.9 2.02
145
+ 14.3 1.49 2.53 1.51
146
+ 14.4 1.58 2.68 1.31
147
+ 14.5 2.46 1.92 3.21
148
+ 14.6 1.35 1.84 2.66
149
+ 14.7 1.83 2.43 2.7
150
+ 14.8 1.63 3.48 3.12
151
+ 14.9 1.45 2.21 1.91
152
+ 15.0 2.34 2.11 2.85
153
+ 15.1 2.03 2.1 4.75
154
+ 15.2 2.01 2.22 4.19
155
+ 15.3 1.66 2.24 3.12
156
+ 15.4 2.17 1.91 2.94
157
+ 15.5 2.49 2.36 3.27
158
+ 15.6 2.74 2.83 2.59
159
+ 15.7 2.5 2.73 2.35
160
+ 15.8 1.85 2.88 2.71
161
+ 15.9 1.99 2.9 2.28
162
+ 16.0 2.34 2.84 1.52
163
+ 16.1 1.51 1.72 1.91
164
+ 16.2 1.46 1.83 2.27
165
+ 16.3 2.26 2.14 1.6
166
+ 16.4 2.0 2.75 1.82
167
+ 16.5 1.83 2.3 2.94
168
+ 16.6 2.1 1.54 3.37
169
+ 16.7 1.87 1.83 2.36
170
+ 16.8 3.2 2.58 2.74
171
+ 16.9 3.12 1.8 2.51
172
+ 17.0 4.47 2.33 2.45
173
+ 17.1 3.62 2.43 2.55
174
+ 17.2 2.89 2.84 3.02
175
+ 17.3 2.97 2.02 2.4
176
+ 17.4 2.78 1.73 1.94
177
+ 17.5 2.82 1.94 3.2
178
+ 17.6 3.8 1.89 4.29
179
+ 17.7 3.81 2.65 2.77
180
+ 17.8 4.09 2.28 3.03
181
+ 17.9 4.13 2.68 2.18
182
+ 18.0 4.65 2.72 3.94
183
+ 18.1 3.94 3.61 4.64
184
+ 18.2 3.64 2.96 3.22
185
+ 18.3 3.71 4.68 3.45
186
+ 18.4 3.45 4.44 1.91
187
+ 18.5 3.53 3.43 3.42
188
+ 18.6 3.96 2.94 2.55
189
+ 18.7 4.61 3.48 2.62
190
+ 18.8 3.16 2.83 2.52
191
+ 18.9 3.78 2.14 3.14
192
+ 19.0 3.73 2.88 1.42
193
+ 19.1 3.45 1.78 2.06
194
+ 19.2 3.4 2.42 3.1
195
+ 19.3 3.56 4.53 1.53
196
+ 19.4 4.14 3.91 2.27
197
+ 19.5 3.51 1.67 1.85
198
+ 19.6 3.1 1.44 1.97
199
+ 19.7 3.96 1.99 3.69
200
+ 19.8 4.4 1.36 2.77
201
+ 19.9 5.28 1.37 3.12
202
+ 20.0 5.53 1.78 3.64
203
+ 20.1 6.07 1.89 2.57
204
+ 20.2 5.91 2.05 2.43
205
+ 20.3 6.05 1.54 1.88
206
+ 20.4 6.05 2.97 2.0
207
+ 20.5 5.85 3.47 2.35
208
+ 20.6 6.2 1.53 1.75
209
+ 20.7 6.6 2.39 3.03
210
+ 20.8 5.95 1.35 3.2
211
+ 20.9 4.4 1.82 2.56
212
+ 21.0 4.79 2.76 2.26
213
+ 21.1 4.92 4.97 3.85
214
+ 21.2 5.66 4.36 2.8
215
+ 21.3 5.05 3.48 2.61
216
+ 21.4 5.03 2.9 3.15
217
+ 21.5 4.7 2.5 3.43
218
+ 21.6 5.45 3.35 3.32
219
+ 21.7 5.48 4.2 3.65
220
+ 21.8 6.42 2.81 2.96
221
+ 21.9 5.88 2.55 2.14
222
+ 22.0 6.05 2.45 2.79
223
+ 22.1 6.0 1.91 2.24
224
+ 22.2 5.49 2.32 2.2
225
+ 22.3 4.79 2.34 2.94
226
+ 22.4 4.52 2.28 3.63
227
+ 22.5 5.16 3.27 3.16
228
+ 22.6 5.34 2.53 2.88
229
+ 22.7 5.78 2.76 3.77
230
+ 22.8 6.03 2.23 3.36
231
+ 22.9 5.42 2.04 3.31
232
+ 23.0 5.9 2.98 2.35
233
+ 23.1 5.64 3.5 2.1
234
+ 23.2 5.33 3.3 2.63
235
+ 23.3 5.54 2.41 4.41
236
+ 23.4 5.25 2.07 4.67
237
+ 23.5 6.34 2.17 4.08
238
+ 23.6 5.89 2.24 2.96
239
+ 23.7 6.12 2.02 2.98
240
+ 23.8 5.08 2.6 4.42
241
+ 23.9 4.73 3.01 3.39
242
+ 24.0 4.15 2.59 3.78
243
+ 24.1 3.88 2.25 3.3
244
+ 24.2 3.87 2.57 3.74
245
+ 24.3 3.39 2.61 3.73
246
+ 24.4 4.14 1.34 2.53
247
+ 24.5 3.4 2.13 2.6
248
+ 24.6 2.82 2.12 2.08
249
+ 24.7 3.2 2.59 2.67
250
+ 24.8 3.37 3.31 2.1
251
+ 24.9 3.58 4.06 2.5
252
+ 25.0 4.55 4.13 2.43
253
+ 25.1 4.26 3.79 2.44
254
+ 25.2 3.82 3.57 2.97
255
+ 25.3 4.88 3.53 2.02
256
+ 25.4 5.08 3.67 2.93
257
+ 25.5 5.26 3.97 2.5
258
+ 25.6 5.13 4.09 3.84
259
+ 25.7 5.4 3.4 4.41
260
+ 25.8 5.2 3.2 3.96
261
+ 25.9 5.18 3.33 3.64
262
+ 26.0 5.48 2.91 3.73
263
+ 26.1 5.54 3.12 3.82
264
+ 26.2 5.33 4.19 2.76
265
+ 26.3 6.01 4.46 2.76
266
+ 26.4 6.37 5.57 4.46
267
+ 26.5 6.44 5.0 3.36
268
+ 26.6 6.63 4.12 3.05
269
+ 26.7 6.8 4.52 3.14
270
+ 26.8 6.6 4.5 3.85
271
+ 26.9 6.49 4.28 3.21
272
+ 27.0 6.65 4.29 3.06
273
+ 27.1 6.69 4.2 2.71
274
+ 27.2 7.13 3.38 1.99
275
+ 27.3 7.83 3.15 2.39
276
+ 27.4 7.42 2.58 2.51
277
+ 27.5 6.69 3.27 3.83
278
+ 27.6 7.32 2.73 4.49
279
+ 27.7 6.67 2.13 3.46
280
+ 27.8 6.28 2.07 2.73
281
+ 27.9 6.08 2.74 1.99
282
+ 28.0 6.23 2.09 1.95
283
+ 28.1 6.4 2.07 2.62
284
+ 28.2 7.19 2.02 2.64
285
+ 28.3 6.22 2.13 2.07
286
+ 28.4 7.86 2.18 2.85
287
+ 28.5 7.03 2.21 3.38
288
+ 28.6 6.82 2.07 2.85
289
+ 28.7 5.13 2.03 3.08
290
+ 28.8 5.41 2.04 2.29
291
+ 28.9 5.87 2.16 1.92
292
+ 29.0 5.83 2.28 1.83
293
+ 29.1 5.99 2.2 2.37
294
+ 29.2 5.95 2.27 1.85
295
+ 29.3 6.56 2.44 2.91
296
+ 29.4 6.27 3.41 2.82
297
+ 29.5 6.82 2.87 2.57
298
+ 29.6 6.75 2.71 1.81
299
+ 29.7 7.49 2.71 1.6
300
+ 29.8 6.72 2.61 2.65
301
+ 29.9 6.32 2.64 2.06
302
+ 30.0 6.76 2.72 3.49
303
+ 30.1 6.95 2.66 4.62
304
+ 30.2 6.57 2.97 4.77
305
+ 30.3 7.07 2.3 5.55
306
+ 30.4 7.06 2.66 5.41
307
+ 30.5 6.9 2.46 3.76
308
+ 30.6 6.87 2.15 4.06
309
+ 30.7 7.54 2.46 3.21
310
+ 30.8 7.42 2.25 2.5
311
+ 30.9 7.84 2.8 3.11
312
+ 31.0 7.78 3.05 1.44
313
+ 31.1 7.95 2.48 2.92
314
+ 31.2 6.56 2.74 4.18
315
+ 31.3 7.06 3.42 3.91
316
+ 31.4 6.71 2.48 3.56
317
+ 31.5 6.44 3.0 2.72
318
+ 31.6 6.29 2.44 3.63
319
+ 31.7 6.34 3.29 2.7
320
+ 31.8 7.36 2.93 2.15
321
+ 31.9 7.41 3.22 2.44
322
+ 32.0 6.41 3.21 3.07
323
+ 32.1 6.65 2.66 3.34
324
+ 32.2 6.51 3.46 3.14
325
+ 32.3 6.6 2.95 2.65
326
+ 32.4 5.72 2.85 3.99
327
+ 32.5 5.94 3.65 2.83
328
+ 32.6 6.05 3.15 3.37
329
+ 32.7 6.25 2.88 3.8
330
+ 32.8 6.35 3.51 3.99
331
+ 32.9 7.06 3.02 3.73
332
+ 33.0 6.79 2.94 3.89
333
+ 33.1 6.98 2.86 3.67
334
+ 33.2 8.53 2.87 3.47
335
+ 33.3 7.41 2.81 4.81
336
+ 33.4 7.17 3.55 4.84
337
+ 33.5 7.09 2.98 6.18
338
+ 33.6 6.57 3.09 6.9
339
+ 33.7 6.98 3.5 4.89
340
+ 33.8 6.48 3.33 4.46
341
+ 33.9 6.59 3.87 3.65
342
+ 34.0 7.38 4.17 4.08
343
+ 34.1 5.95 2.61 3.65
344
+ 34.2 5.6 2.88 3.12
345
+ 34.3 5.85 3.61 3.49
346
+ 34.4 5.79 3.92 2.31
347
+ 34.5 5.7 2.98 2.63
348
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349
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800
+ 79.8 6.02 6.31 4.66
801
+ 79.9 6.38 5.95 4.78
802
+ 80.0 6.23 4.69 4.24
803
+ 80.1 6.23 5.57 4.33
804
+ 80.2 6.4 5.36 4.58
805
+ 80.3 6.07 5.22 4.1
806
+ 80.4 6.18 5.11 4.72
807
+ 80.5 6.13 4.51 4.43
808
+ 80.6 5.94 4.76 4.73
809
+ 80.7 6.31 4.23 5.3
810
+ 80.8 6.02 4.65 4.98
811
+ 80.9 6.12 5.89 4.44
812
+ 81.0 5.79 5.78 4.36
813
+ 81.1 6.15 4.42 4.7
814
+ 81.2 6.18 5.13 4.67
815
+ 81.3 6.26 4.78 4.56
816
+ 81.4 6.67 4.44 4.89
817
+ 81.5 6.35 4.53 4.13
818
+ 81.6 6.5 4.62 4.14
819
+ 81.7 6.28 4.4 4.27
820
+ 81.8 6.81 4.54 4.61
821
+ 81.9 6.6 3.9 4.66
822
+ 82.0 6.48 4.59 5.14
823
+ 82.1 6.32 4.94 4.86
824
+ 82.2 6.73 5.21 4.78
825
+ 82.3 6.29 4.55 4.71
826
+ 82.4 6.74 4.27 4.82
827
+ 82.5 6.73 4.42 5.08
828
+ 82.6 6.47 4.17 5.1
829
+ 82.7 6.72 4.05 4.82
830
+ 82.8 6.72 3.7 4.68
831
+ 82.9 6.73 4.12 4.42
832
+ 83.0 6.4 3.87 4.42
833
+ 83.1 6.61 4.01 4.52
834
+ 83.2 6.19 3.79 4.73
835
+ 83.3 6.26 3.87 4.49
836
+ 83.4 6.33 3.82 4.79
837
+ 83.5 6.59 4.91 4.74
838
+ 83.6 6.71 4.53 4.91
839
+ 83.7 6.55 4.47 4.75
840
+ 83.8 6.61 3.99 4.96
841
+ 83.9 6.53 4.19 4.41
842
+ 84.0 5.88 4.48 4.36
843
+ 84.1 6.25 4.48 4.62
844
+ 84.2 6.18 4.67 5.4
845
+ 84.3 6.03 3.85 4.97
846
+ 84.4 6.16 4.39 4.77
847
+ 84.5 6.22 4.1 4.89
848
+ 84.6 6.39 4.21 5.1
849
+ 84.7 6.26 3.72 5.75
850
+ 84.8 6.36 3.46 5.26
851
+ 84.9 6.68 3.75 4.47
852
+ 85.0 6.93 3.85 5.47
853
+ 85.1 7.11 3.59 4.86
854
+ 85.2 6.74 4.05 4.79
855
+ 85.3 6.73 3.62 5.45
856
+ 85.4 6.64 3.56 5.02
857
+ 85.5 6.84 3.74 5.1
858
+ 85.6 7.12 3.79 5.04
859
+ 85.7 7.16 4.05 5.22
860
+ 85.8 6.97 3.7 4.68
861
+ 85.9 7.28 3.85 5.31
862
+ 86.0 7.05 4.09 4.88
863
+ 86.1 7.37 3.76 5.03
864
+ 86.2 7.21 4.06 5.07
865
+ 86.3 7.26 4.32 5.0
866
+ 86.4 7.17 4.14 4.71
867
+ 86.5 7.13 4.23 4.8
868
+ 86.6 6.96 4.71 5.0
869
+ 86.7 6.77 4.25 5.13
870
+ 86.8 6.83 4.25 5.02
871
+ 86.9 6.67 4.7 4.88
872
+ 87.0 6.5 4.51 5.18
873
+ 87.1 6.68 4.61 5.32
874
+ 87.2 6.22 4.64 5.09
875
+ 87.3 6.21 4.33 4.97
876
+ 87.4 6.23 4.58 5.56
877
+ 87.5 5.96 5.02 4.76
878
+ 87.6 6.38 4.62 4.8
879
+ 87.7 6.77 4.31 4.8
880
+ 87.8 6.45 4.18 5.16
881
+ 87.9 6.66 4.57 5.34
882
+ 88.0 6.2 4.9 4.4
883
+ 88.1 6.46 4.09 4.18
884
+ 88.2 6.92 4.41 4.51
885
+ 88.3 6.96 4.4 4.94
886
+ 88.4 7.06 5.25 5.18
887
+ 88.5 6.88 5.71 5.15
888
+ 88.6 7.0 4.52 5.25
889
+ 88.7 7.11 4.76 5.53
890
+ 88.8 7.09 4.63 5.47
891
+ 88.9 6.8 4.16 6.13
892
+ 89.0 6.92 3.99 5.71
893
+ 89.1 6.92 4.59 5.4
894
+ 89.2 6.28 4.26 5.05
895
+ 89.3 6.34 5.18 5.62
896
+ 89.4 5.86 4.55 5.08
897
+ 89.5 5.84 4.86 5.37
898
+ 89.6 5.83 4.86 4.95
899
+ 89.7 5.54 5.2 5.29
900
+ 89.8 5.69 4.92 5.2
901
+ 89.9 5.43 5.44 4.97
902
+ 90.0 5.55 5.01 5.19
903
+ 90.1 5.68 4.62 5.3
904
+ 90.2 6.02 5.02 4.8
905
+ 90.3 6.1 4.55 5.07
906
+ 90.4 6.27 4.47 5.09
907
+ 90.5 6.24 4.28 5.14
908
+ 90.6 5.89 4.16 5.01
909
+ 90.7 5.73 3.81 4.73
910
+ 90.8 5.54 3.2 4.32
911
+ 90.9 6.06 3.69 4.6
912
+ 91.0 6.14 3.68 5.03
913
+ 91.1 6.54 4.04 4.37
914
+ 91.2 6.58 3.96 5.1
915
+ 91.3 6.14 4.43 5.14
916
+ 91.4 6.74 4.1 5.41
917
+ 91.5 6.46 4.24 4.83
918
+ 91.6 6.38 4.42 5.09
919
+ 91.7 6.28 4.59 4.2
920
+ 91.8 6.67 4.35 4.55
921
+ 91.9 6.06 4.23 4.77
922
+ 92.0 6.92 4.5 4.69
923
+ 92.1 6.59 4.22 5.14
924
+ 92.2 6.77 4.58 5.06
925
+ 92.3 6.77 5.17 4.99
926
+ 92.4 6.81 4.69 4.96
927
+ 92.5 6.99 5.16 4.99
928
+ 92.6 6.36 4.87 4.85
929
+ 92.7 6.38 6.07 4.72
930
+ 92.8 6.42 5.34 4.85
931
+ 92.9 7.12 4.41 4.61
932
+ 93.0 6.68 4.2 5.1
933
+ 93.1 6.57 3.78 5.07
934
+ 93.2 6.4 3.9 5.04
935
+ 93.3 6.44 3.87 5.16
936
+ 93.4 6.51 3.77 4.7
937
+ 93.5 6.48 3.74 5.02
938
+ 93.6 6.71 4.17 4.91
939
+ 93.7 6.38 4.65 4.88
940
+ 93.8 6.56 4.59 4.84
941
+ 93.9 6.47 3.95 4.85
942
+ 94.0 6.16 4.1 5.32
943
+ 94.1 6.44 3.92 5.21
944
+ 94.2 6.65 4.75 4.93
945
+ 94.3 6.52 4.13 4.75
946
+ 94.4 6.47 3.51 4.89
947
+ 94.5 7.2 3.84 5.36
948
+ 94.6 7.26 3.52 4.86
949
+ 94.7 6.91 2.94 4.8
950
+ 94.8 6.85 3.07 5.11
951
+ 94.9 6.47 3.09 5.05
952
+ 95.0 7.12 3.02 5.03
953
+ 95.1 6.8 3.03 4.78
954
+ 95.2 7.35 3.03 4.99
955
+ 95.3 7.21 3.6 5.26
956
+ 95.4 7.45 2.93 5.28
957
+ 95.5 7.13 2.94 4.9
958
+ 95.6 7.39 2.9 5.14
959
+ 95.7 6.59 3.11 5.26
960
+ 95.8 7.06 3.09 5.26
961
+ 95.9 7.16 3.27 4.79
962
+ 96.0 7.33 3.28 4.81
963
+ 96.1 7.13 3.31 4.68
964
+ 96.2 7.04 3.28 5.26
965
+ 96.3 7.1 3.31 5.17
966
+ 96.4 7.13 3.67 4.79
967
+ 96.5 7.3 3.68 4.77
968
+ 96.6 7.5 3.07 4.95
969
+ 96.7 6.83 3.37 4.92
970
+ 96.8 7.55 3.09 4.78
971
+ 96.9 7.45 3.25 4.81
972
+ 97.0 7.82 3.15 4.49
973
+ 97.1 7.97 3.38 4.79
974
+ 97.2 6.94 3.08 4.92
975
+ 97.3 7.0 3.68 4.83
976
+ 97.4 6.98 3.64 4.89
977
+ 97.5 6.58 3.4 4.8
978
+ 97.6 6.34 3.41 4.65
979
+ 97.7 6.66 3.28 4.74
980
+ 97.8 6.46 3.54 4.56
981
+ 97.9 6.84 3.61 4.9
982
+ 98.0 7.5 3.12 4.99
983
+ 98.1 6.85 3.08 4.99
984
+ 98.2 7.13 3.16 4.32
985
+ 98.3 6.93 3.32 4.88
986
+ 98.4 7.05 3.35 4.92
987
+ 98.5 6.7 3.32 4.81
988
+ 98.6 6.9 3.22 4.64
989
+ 98.7 6.84 3.54 4.72
990
+ 98.8 6.52 3.41 4.82
991
+ 98.9 6.13 3.84 4.66
992
+ 99.0 6.25 3.91 4.82
993
+ 99.1 6.03 3.99 4.78
994
+ 99.2 6.0 3.96 4.81
995
+ 99.3 6.03 3.9 4.41
996
+ 99.4 5.87 3.99 4.67
997
+ 99.5 6.06 3.85 4.83
998
+ 99.6 5.65 3.63 4.79
999
+ 99.7 5.68 3.78 4.62
1000
+ 99.8 6.46 4.06 4.53
1001
+ 99.9 7.16 3.82 4.94
1002
+ 100.0 7.45 3.91 4.94
atlas_1000_analysis/1l2p_A/1l2p_A_RMSF.tsv ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ T 10.08 6.53 7.28
3
+ D 9.08 5.17 5.64
4
+ Q 6.97 4.13 3.64
5
+ L 4.62 3.38 3.38
6
+ K 5.86 3.56 4.38
7
+ K 5.76 3.18 3.64
8
+ A 3.27 2.35 1.94
9
+ K 2.22 2.32 2.49
10
+ A 3.46 2.89 3.13
11
+ E 3.36 2.48 2.57
12
+ A 2.26 2.31 1.73
13
+ Q 2.24 2.26 1.95
14
+ V 2.73 2.46 2.39
15
+ I 4.33 2.23 2.45
16
+ I 4.24 1.99 1.97
17
+ E 2.73 1.97 1.7
18
+ Q 3.86 2.19 2.47
19
+ A 5.38 2.31 2.88
20
+ N 3.86 2.02 2.32
21
+ K 2.17 1.87 2.08
22
+ R 4.71 2.46 3.22
23
+ R 5.16 2.62 3.36
24
+ S 2.71 1.98 2.13
25
+ Q 3.11 2.11 2.4
26
+ I 5.13 2.92 3.56
27
+ L 4.09 2.67 3.03
28
+ D 1.7 1.87 1.72
29
+ E 3.74 2.54 2.87
30
+ A 4.65 3.18 3.71
31
+ K 2.84 2.51 2.6
32
+ A 2.06 1.99 1.83
33
+ E 4.09 3.04 3.49
34
+ A 3.92 3.22 3.65
35
+ E 1.91 2.17 2.02
36
+ Q 2.69 2.34 2.53
37
+ E 4.01 3.3 3.95
38
+ R 3.15 2.86 3.3
39
+ T 1.64 1.82 1.84
40
+ K 2.93 2.59 3.16
41
+ I 3.54 3.05 3.81
42
+ V 2.48 2.16 2.54
43
+ A 1.88 1.8 2.16
44
+ Q 2.77 2.68 3.42
45
+ A 2.97 2.57 3.33
46
+ Q 2.38 1.85 2.39
47
+ A 1.97 2.22 2.75
48
+ E 2.28 2.61 2.79
49
+ I 2.82 2.4 2.32
50
+ E 2.68 2.26 2.05
51
+ A 1.76 2.48 1.76
52
+ E 2.03 2.52 1.63
53
+ R 3.35 2.54 2.65
54
+ K 3.13 2.67 2.78
55
+ R 1.54 2.7 1.74
56
+ A 2.96 3.25 3.21
57
+ R 4.45 3.52 4.5
58
+ E 3.55 4.07 3.9
59
+ E 2.54 4.49 5.06
60
+ L 4.79 6.22 5.94
61
+ R 6.27 7.51 5.93
62
+ K 8.09 9.24 6.27
atlas_1000_analysis/1l2p_A/1l2p_A_contacts.tsv ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ T 0 0 0 0 - - - -
3
+ D 0 0 0 0 - - - -
4
+ Q 0 0 0 0 - - - -
5
+ L 0 0 0 0 - - - -
6
+ K 0 0 0 0 - - - -
7
+ K 0 0 0 0 - - - -
8
+ A 0 0 0 0 - - - -
9
+ K 0 0 0 0 - - - -
10
+ A 0 0 0 0 - - - -
11
+ E 0 0 0 0 - - - -
12
+ A 0 0 0 0 - - - -
13
+ Q 0 0 0 0 - - - -
14
+ V 0 0 0 0 - - - -
15
+ I 0 0 0 0 - - - -
16
+ I 0 0 0 0 - - - -
17
+ E 0 0 0 0 - - - -
18
+ Q 0 0 0 0 - - - -
19
+ A 0 0 0 0 - - - -
20
+ N 0 0 0 0 - - - -
21
+ K 0 0 0 0 - - - -
22
+ R 0 0 0 0 - - - -
23
+ R 0 0 0 0 - - - -
24
+ S 0 0 0 0 - - - -
25
+ Q 0 0 0 0 - - - -
26
+ I 0 0 0 0 - - - -
27
+ L 0 0 0 0 - - - -
28
+ D 0 0 0 0 - - - -
29
+ E 0 0 0 0 - - - -
30
+ A 0 0 0 0 - - - -
31
+ K 0 0 0 0 - - - -
32
+ A 0 0 0 0 - - - -
33
+ E 0 0 0 0 - - - -
34
+ A 0 0 0 0 - - - -
35
+ E 0 0 0 0 - - - -
36
+ Q 0 0 0 0 - - - -
37
+ E 0 0 0 0 - - - -
38
+ R 0 0 0 0 - - - -
39
+ T 0 0 0 0 - - - -
40
+ K 0 0 0 0 - - - -
41
+ I 0 0 0 0 - - - -
42
+ V 0 0 0 0 - - - -
43
+ A 0 0 0 0 - - - -
44
+ Q 0 0 0 0 - - - -
45
+ A 0 0 0 0 - - - -
46
+ Q 0 0 0 0 - - - -
47
+ A 0 0 0 0 - - - -
48
+ E 0 0 0 0 - - - -
49
+ I 0 0 0 0 - - - -
50
+ E 0 0 0 0 - - - -
51
+ A 0 0 0 0 - - - -
52
+ E 0 0 0 0 - - - -
53
+ R 0 0 0 0 - - - -
54
+ K 0 0 0 0 - - - -
55
+ R 0 0 0 0 - - - -
56
+ A 0 0 0 0 - - - -
57
+ R 0 0 0 0 - - - -
58
+ E 0 0 0 0 - - - -
59
+ E 0 0 0 0 - - - -
60
+ L 0 0 0 0 - - - -
61
+ R 0 0 0 0 - - - -
62
+ K 0 0 0 0 - - - -
atlas_1000_analysis/1l2p_A/1l2p_A_corresp.tsv ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ T T 62 1 1 0 0 0 0 0
3
+ D D 63 2 2 0 0 0 0 0
4
+ Q Q 64 3 3 0 0 0 0 0
5
+ L L 65 4 4 0 0 0 0 0
6
+ K K 66 5 5 0 0 0 0 0
7
+ K K 67 6 6 0 0 0 0 0
8
+ A A 68 7 7 0 0 0 0 0
9
+ K K 69 8 8 0 0 0 0 0
10
+ A A 70 9 9 0 0 0 0 0
11
+ E E 71 10 10 0 0 0 0 0
12
+ A A 72 11 11 0 0 0 0 0
13
+ Q Q 73 12 12 0 0 0 0 0
14
+ V V 74 13 13 0 0 0 0 0
15
+ I I 75 14 14 0 0 0 0 0
16
+ I I 76 15 15 0 0 0 0 0
17
+ E E 77 16 16 0 0 0 0 0
18
+ Q Q 78 17 17 0 0 0 0 0
19
+ A A 79 18 18 0 0 0 0 0
20
+ N N 80 19 19 0 0 0 0 0
21
+ K K 81 20 20 0 0 0 0 0
22
+ R R 82 21 21 0 0 0 0 0
23
+ R R 83 22 22 0 0 0 0 0
24
+ S S 84 23 23 0 0 0 0 0
25
+ Q Q 85 24 24 0 0 0 0 0
26
+ I I 86 25 25 0 0 0 0 0
27
+ L L 87 26 26 0 0 0 0 0
28
+ D D 88 27 27 0 0 0 0 0
29
+ E E 89 28 28 0 0 0 0 0
30
+ A A 90 29 29 0 0 0 0 0
31
+ K K 91 30 30 0 0 0 0 0
32
+ A A 92 31 31 0 0 0 0 0
33
+ E E 93 32 32 0 0 0 0 0
34
+ A A 94 33 33 0 0 0 0 0
35
+ E E 95 34 34 0 0 0 0 0
36
+ Q Q 96 35 35 0 0 0 0 0
37
+ E E 97 36 36 0 0 0 0 0
38
+ R R 98 37 37 0 0 0 0 0
39
+ T T 99 38 38 0 0 0 0 0
40
+ K K 100 39 39 0 0 0 0 0
41
+ I I 101 40 40 0 0 0 0 0
42
+ V V 102 41 41 0 0 0 0 0
43
+ A A 103 42 42 0 0 0 0 0
44
+ Q Q 104 43 43 0 0 0 0 0
45
+ A A 105 44 44 0 0 0 0 0
46
+ Q Q 106 45 45 0 0 0 0 0
47
+ A A 107 46 46 0 0 0 0 0
48
+ E E 108 47 47 0 0 0 0 0
49
+ I I 109 48 48 0 0 0 0 0
50
+ E E 110 49 49 0 0 0 0 0
51
+ A A 111 50 50 0 0 0 0 0
52
+ E E 112 51 51 0 0 0 0 0
53
+ R R 113 52 52 0 0 0 0 0
54
+ K K 114 53 53 0 0 0 0 0
55
+ R R 115 54 54 0 0 0 0 0
56
+ A A 116 55 55 0 0 0 0 0
57
+ R R 117 56 56 0 0 0 0 0
58
+ E E 118 57 57 0 0 0 0 0
59
+ E E 119 58 58 0 0 0 0 0
60
+ L L 120 59 59 0 0 0 0 0
61
+ R R 121 60 60 0 0 0 0 0
62
+ K K 122 61 61 0 0 0 0 0
atlas_1000_analysis/1l2p_A/1l2p_A_gyrate.tsv ADDED
@@ -0,0 +1,1001 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 26.83 26.76 27.1
3
+ 0.2 27.07 27.23 26.67
4
+ 0.3 26.96 27.01 27.08
5
+ 0.4 26.92 27.0 26.57
6
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7
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911
+ 91.0 25.74 28.11 26.32
912
+ 91.1 25.45 28.02 26.58
913
+ 91.2 25.4 28.18 26.5
914
+ 91.3 25.93 27.73 25.97
915
+ 91.4 25.49 28.14 25.94
916
+ 91.5 25.6 27.96 26.15
917
+ 91.6 25.62 28.17 26.28
918
+ 91.7 25.92 27.6 26.74
919
+ 91.8 25.43 27.79 26.63
920
+ 91.9 25.73 27.48 26.51
921
+ 92.0 25.53 27.25 26.41
922
+ 92.1 25.72 28.26 26.61
923
+ 92.2 25.49 27.43 26.47
924
+ 92.3 25.8 26.33 26.56
925
+ 92.4 25.54 27.18 26.51
926
+ 92.5 25.24 27.26 26.67
927
+ 92.6 25.86 27.48 26.38
928
+ 92.7 25.6 27.2 26.36
929
+ 92.8 25.62 27.32 26.49
930
+ 92.9 25.45 27.99 26.67
931
+ 93.0 25.85 28.02 26.61
932
+ 93.1 25.64 28.37 26.51
933
+ 93.2 25.78 28.53 26.5
934
+ 93.3 25.66 28.35 26.35
935
+ 93.4 25.44 28.28 26.87
936
+ 93.5 25.73 28.59 26.48
937
+ 93.6 25.66 28.09 26.44
938
+ 93.7 25.62 27.45 26.41
939
+ 93.8 25.66 27.93 26.49
940
+ 93.9 25.83 28.0 26.75
941
+ 94.0 25.66 27.65 26.43
942
+ 94.1 25.69 27.63 25.96
943
+ 94.2 25.53 27.5 26.54
944
+ 94.3 25.6 27.69 26.58
945
+ 94.4 25.89 27.5 26.33
946
+ 94.5 25.23 27.56 26.2
947
+ 94.6 25.43 28.71 26.49
948
+ 94.7 25.8 28.43 26.42
949
+ 94.8 25.59 28.09 26.28
950
+ 94.9 25.95 28.31 26.53
951
+ 95.0 25.63 28.73 26.2
952
+ 95.1 25.75 28.28 26.53
953
+ 95.2 25.35 28.24 26.43
954
+ 95.3 25.59 28.51 26.22
955
+ 95.4 25.29 28.14 26.13
956
+ 95.5 25.85 27.67 26.64
957
+ 95.6 25.38 27.88 26.33
958
+ 95.7 25.86 28.66 26.55
959
+ 95.8 25.5 28.61 26.48
960
+ 95.9 25.48 28.59 26.8
961
+ 96.0 25.26 28.88 26.51
962
+ 96.1 25.61 28.38 26.83
963
+ 96.2 25.41 28.04 26.54
964
+ 96.3 25.43 27.89 26.74
965
+ 96.4 25.4 27.92 26.73
966
+ 96.5 25.69 27.51 26.57
967
+ 96.6 25.29 27.72 26.39
968
+ 96.7 25.55 28.13 26.61
969
+ 96.8 25.13 27.64 26.63
970
+ 96.9 25.19 28.23 26.59
971
+ 97.0 24.98 27.82 26.89
972
+ 97.1 25.16 27.36 26.48
973
+ 97.2 25.42 27.33 26.39
974
+ 97.3 25.19 27.47 26.31
975
+ 97.4 25.6 27.1 26.3
976
+ 97.5 25.64 27.19 26.5
977
+ 97.6 25.66 27.24 26.69
978
+ 97.7 25.89 27.43 26.29
979
+ 97.8 25.61 27.23 26.44
980
+ 97.9 25.38 27.92 26.59
981
+ 98.0 25.15 27.95 26.4
982
+ 98.1 25.55 27.76 26.38
983
+ 98.2 25.61 27.29 26.87
984
+ 98.3 25.47 27.28 26.22
985
+ 98.4 25.51 27.5 26.37
986
+ 98.5 25.45 27.66 26.48
987
+ 98.6 25.24 28.23 26.47
988
+ 98.7 25.71 27.23 26.45
989
+ 98.8 25.45 27.21 26.76
990
+ 98.9 25.83 26.92 26.74
991
+ 99.0 25.81 26.78 26.73
992
+ 99.1 25.65 27.22 26.76
993
+ 99.2 25.8 26.69 26.8
994
+ 99.3 26.13 26.73 26.77
995
+ 99.4 25.84 26.52 26.83
996
+ 99.5 25.96 26.8 26.4
997
+ 99.6 25.8 26.86 26.89
998
+ 99.7 26.16 26.8 26.86
999
+ 99.8 25.65 26.47 26.81
1000
+ 99.9 24.95 27.1 26.5
1001
+ 100.0 25.1 26.69 26.48
atlas_1000_analysis/1l2p_A/1l2p_A_pLDDT.tsv ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
+ T 83.2
3
+ D 94.17
4
+ Q 95.45
5
+ L 95.56
6
+ K 96.27
7
+ K 97.04
8
+ A 97.55
9
+ K 97.07
10
+ A 97.82
11
+ E 97.9
12
+ A 98.15
13
+ Q 98.29
14
+ V 98.3
15
+ I 98.31
16
+ I 98.25
17
+ E 98.48
18
+ Q 98.44
19
+ A 98.56
20
+ N 98.43
21
+ K 98.57
22
+ R 98.35
23
+ R 98.35
24
+ S 98.52
25
+ Q 98.61
26
+ I 98.57
27
+ L 98.66
28
+ D 98.54
29
+ E 98.48
30
+ A 98.59
31
+ K 98.6
32
+ A 98.61
33
+ E 98.44
34
+ A 98.41
35
+ E 98.7
36
+ Q 98.66
37
+ E 98.7
38
+ R 98.55
39
+ T 98.6
40
+ K 98.65
41
+ I 98.69
42
+ V 98.63
43
+ A 98.64
44
+ Q 98.62
45
+ A 98.58
46
+ Q 98.61
47
+ A 98.63
48
+ E 98.6
49
+ I 98.43
50
+ E 98.48
51
+ A 98.44
52
+ E 98.44
53
+ R 98.24
54
+ K 97.9
55
+ R 98.01
56
+ A 98.09
57
+ R 97.55
58
+ E 97.42
59
+ E 97.15
60
+ L 96.45
61
+ R 93.82
62
+ K 76.98
atlas_1000_analysis/1l2p_A/README.txt ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ These trajectories and corresponding analysis were downloaded from the ATLAS database (https://www.dsimb.inserm.fr/ATLAS).
2
+
3
+ ATLAS gathers standardized molecular dynamics simulations of protein structures accompanied by their analysis in the form of interactive diagrams and trajectory visualization. All the raw trajectories as well as the results of analysis are available for download.
4
+
5
+
6
+ • ARCHIVE CONTENT •
7
+ Protein structure and trajectory files:
8
+ - PDB_Name.pdb: Protein structure in PDB format used to launch the molecular dynamics (after energy minimisation and equilibrations).
9
+ - PDB_Name_corresp.tsv: Correspondence between the author residue number (PDB file / CIF file) and the new numbering (starting from 1).
10
+ - PDB_Name_R{1,2,3}.tpr: File containing the starting structure of the simulation, the molecular topology and all the simulation parameters.
11
+ - PDB_Name_R{1,2,3}.xtc: MD trajectory without solvent molecules. Each trajectory is of 100 ns with frames saved every 100 ps (1,000 frames in total).
12
+
13
+ Results of MD simulation analysis:
14
+ - PDB_Name_Bfactor.tsv: Experimental B-factor values of the initial PDB structure (in Ų).
15
+ - PDB_Name_RMSF.tsv: RMSF values for the 3 MD replicates (in Å).
16
+ - PDB_Name_Neq.tsv: Local deformability index Neq for the 3 MD replicates.
17
+ - PDB_Name_RMSD.tsv: RMSD values for the 3 MD replicates (in Å / ns).
18
+ - PDB_Name_gyr.tsv: Gyration radius values for the 3 MD replicates (in Å / ns).
19
+ - PDB_Name_contacts.tsv: Residue-level interactions co-crystallized with the protein of interest (chain, ligands, ions and nucleotides within 6 Å threshold of the α-carbon of the residue).
20
+ - PDB_Name_pLDDT.tsv: AlphaFold2 pLDDT. pLDDT is the per-residue prediction confidence metric, not a flexibility measurement.
21
+
22
+ See the ATLAS about page (https://www.dsimb.inserm.fr/ATLAS/about.html) for details.
23
+
24
+ • MOLECULAR DYNAMICS PARAMETERS •
25
+ Download the ATLAS GROMACS molecular dynamics parameters (.mdp) and force-field files (CHARMM36m) with https://www.dsimb.inserm.fr/ATLAS/data/download/ATLAS_parameters.zip or using the REST API with `curl -X 'GET' 'https://www.dsimb.inserm.fr/ATLAS/api/MD_parameters' -o MD_parameters.zip`
26
+
27
+
28
+ • LICENSE •
29
+ The ATLAS database is released under a Creative Commons Attribution-NonCommercial 4.0 International license (CC-BY-NC). This license is one of the Creative Commons licenses and allows users to share and adapt the dataset if they give credit to the copyright holder and do not use the dataset for any commercial purposes. See https://creativecommons.org/licenses/by-nc/4.0/ for details.
30
+ Please contact us for commercial use.
31
+
32
+
33
+ • CONTACTS •
34
+ For scientific collaboration, please contact:
35
+ Tatiana GALOCHKINA, Associate Professor, Université Paris Cité
36
+ tatiana.galochkina (at) u-paris.fr
37
+ or
38
+ Jean-Christophe GELLY, Professor, Université Paris Cité
39
+ jean-christophe.gelly (at) u-paris.fr
40
+
atlas_1000_analysis/1l2p_A/extract.done ADDED
@@ -0,0 +1 @@
 
 
1
+ ok
atlas_1000_analysis/1njh_A/1njh_A.pdb ADDED
The diff for this file is too large to render. See raw diff
 
atlas_1000_analysis/1njh_A/1njh_A_Bfactor.tsv ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ ""
3
+ 81.61
4
+ 69.59
5
+ ""
6
+ 46.12
7
+ 33.22
8
+ 30.85
9
+ 33.17
10
+ 33.73
11
+ 34.15
12
+ 30.46
13
+ 26.13
14
+ 25.11
15
+ 29.91
16
+ 25.92
17
+ 23.34
18
+ 27.81
19
+ 31.76
20
+ 25.62
21
+ 26.24
22
+ 26.83
23
+ 28.37
24
+ 28.04
25
+ 21.13
26
+ 17.26
27
+ 15.55
28
+ 15.3
29
+ 15.35
30
+ 14.92
31
+ 19.61
32
+ 28.81
33
+ 43.23
34
+ 53.99
35
+ ""
36
+ ""
37
+ ""
38
+ ""
39
+ ""
40
+ ""
41
+ ""
42
+ ""
43
+ ""
44
+ ""
45
+ ""
46
+ 61.36
47
+ 40.57
48
+ 28.65
49
+ 22.62
50
+ 19.64
51
+ 16.32
52
+ 16.27
53
+ 17.34
54
+ 21.49
55
+ 22.31
56
+ 21.78
57
+ 19.7
58
+ 18.8
59
+ 27.06
60
+ 23.02
61
+ 18.0
62
+ 20.97
63
+ 20.95
64
+ 28.11
65
+ 31.34
66
+ 37.6
67
+ 32.74
68
+ 27.12
69
+ 22.32
70
+ 21.13
71
+ 16.4
72
+ 15.47
73
+ 17.72
74
+ 15.97
75
+ 24.26
76
+ 34.55
77
+ 29.68
78
+ 20.28
79
+ 15.8
80
+ 15.84
81
+ 16.88
82
+ 16.36
83
+ 20.9
84
+ 19.2
85
+ 19.77
86
+ 25.24
87
+ 28.42
88
+ 26.17
89
+ 28.89
90
+ 28.3
91
+ 32.17
92
+ 38.37
93
+ 36.6
94
+ 33.14
95
+ 23.18
96
+ 21.2
97
+ 19.33
98
+ ""
99
+ 19.52
100
+ 25.62
101
+ 34.11
102
+ 38.64
103
+ 39.53
104
+ 39.69
105
+ 38.87
106
+ 42.0
107
+ 35.58
108
+ 21.7
109
+ 18.76
110
+ 17.82
111
+ 13.94
112
+ 16.08
113
+ 14.93
114
+ 21.06
115
+ 25.48
116
+ 24.68
117
+ 22.75
118
+ 21.08
119
+ 26.1
120
+ 28.58
atlas_1000_analysis/1njh_A/1njh_A_Neq.tsv ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ S 1.0 1.0 1.0
3
+ N 1.0 1.0 1.0
4
+ A 2.424 1.362 1.605
5
+ M 1.128 1.003 1.049
6
+ K 1.001 1.001 1.002
7
+ A 1.0 1.0 1.0
8
+ I 1.001 1.001 1.0
9
+ I 1.0 1.0 1.0
10
+ K 1.0 1.0 1.0
11
+ E 1.0 1.0 1.0
12
+ D 1.0 1.0 1.0
13
+ V 1.0 1.0 1.0
14
+ Q 1.0 1.0 1.0
15
+ A 1.0 1.0 1.0
16
+ S 1.0 1.0 1.0
17
+ L 1.0 1.0 1.0
18
+ E 1.0 1.0 1.0
19
+ R 1.0 1.0 1.001
20
+ Y 1.019 1.005 1.002
21
+ A 1.094 1.075 1.2
22
+ D 1.485 1.29 1.175
23
+ R 1.0 1.0 1.0
24
+ P 1.119 1.03 1.037
25
+ V 1.0 1.0 1.0
26
+ Y 1.05 1.018 1.003
27
+ I 1.0 1.0 1.0
28
+ H 1.0 1.0 1.0
29
+ L 1.0 1.0 1.0
30
+ E 1.0 1.0 1.405
31
+ T 1.0 1.362 1.413
32
+ T 2.21 2.678 2.826
33
+ T 2.884 3.282 2.875
34
+ G 2.711 3.911 6.649
35
+ S 1.329 2.9 6.965
36
+ Y 1.186 1.99 4.501
37
+ S 1.171 1.089 4.642
38
+ A 1.0 1.003 4.33
39
+ H 1.004 1.026 2.378
40
+ L 1.689 3.161 1.861
41
+ N 2.313 1.703 2.732
42
+ E 1.863 1.562 1.582
43
+ K 1.56 1.489 1.67
44
+ N 2.534 2.062 1.136
45
+ M 1.666 3.747 1.029
46
+ T 2.06 3.868 1.016
47
+ V 1.046 2.329 1.037
48
+ V 1.004 2.045 1.013
49
+ A 1.001 1.76 1.08
50
+ Y 1.106 1.754 1.076
51
+ I 2.086 1.05 1.049
52
+ R 2.13 1.17 1.077
53
+ N 3.021 1.003 1.055
54
+ A 2.825 1.035 1.1
55
+ K 2.036 1.887 1.961
56
+ V 1.521 1.002 1.001
57
+ T 1.029 1.005 1.005
58
+ Y 1.028 1.005 1.001
59
+ H 1.029 1.004 1.005
60
+ Q 1.152 1.134 1.156
61
+ A 1.029 1.004 1.003
62
+ K 1.0 1.0 1.001
63
+ I 1.003 1.003 1.005
64
+ K 1.047 1.246 1.051
65
+ G 1.74 1.653 1.798
66
+ N 1.737 2.537 1.73
67
+ G 1.418 1.97 1.434
68
+ P 1.135 1.795 1.14
69
+ Y 1.0 1.0 1.0
70
+ R 1.0 1.0 1.0
71
+ V 1.0 1.0 1.0
72
+ G 1.0 1.0 1.0
73
+ L 1.001 1.001 1.098
74
+ K 1.126 1.002 1.052
75
+ T 1.124 1.001 1.003
76
+ E 1.773 2.155 2.999
77
+ E 2.941 3.977 5.405
78
+ G 2.202 2.06 2.468
79
+ W 2.145 2.741 2.959
80
+ I 1.015 1.002 1.161
81
+ Y 1.001 1.0 1.003
82
+ A 1.0 1.0 1.0
83
+ E 1.0 1.0 1.0
84
+ G 1.0 1.0 1.0
85
+ L 1.543 1.424 1.511
86
+ T 1.0 1.0 1.0
87
+ E 1.001 1.009 1.0
88
+ Y 1.0 1.0 1.0
89
+ T 1.0 1.0 1.0
90
+ V 1.004 1.003 1.001
91
+ D 1.002 1.001 1.0
92
+ E 1.065 1.053 1.02
93
+ E 1.237 1.182 1.134
94
+ N 1.002 1.0 1.0
95
+ R 1.001 1.0 1.0
96
+ L 1.929 1.588 1.572
97
+ L 1.0 1.0 1.0
98
+ M 1.0 1.0 1.0
99
+ A 1.038 1.0 1.002
100
+ G 1.038 1.0 1.001
101
+ H 1.001 1.0 1.003
102
+ L 1.007 1.0 1.0
103
+ P 1.038 1.045 1.024
104
+ G 2.013 2.028 1.965
105
+ G 1.309 1.291 1.305
106
+ K 1.0 1.001 1.002
107
+ L 1.004 1.481 1.006
108
+ A 1.0 1.486 1.002
109
+ I 1.192 1.319 1.136
110
+ S 1.001 1.49 1.002
111
+ L 1.0 1.0 1.0
112
+ Q 1.0 1.0 1.0
113
+ I 1.0 1.0 1.0
114
+ S 1.0 1.0 1.0
115
+ E 1.0 1.0 1.0
116
+ K 1.296 1.379 1.19
117
+ P 1.752 2.005 1.621
118
+ F 2.326 2.789 2.098
119
+ T 1.0 1.0 1.0
120
+ V 1.0 1.0 1.0
atlas_1000_analysis/1njh_A/1njh_A_RMSD.tsv ADDED
@@ -0,0 +1,1002 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time RMSD_R1 RMSD_R2 RMSD_R3
2
+ 0.0 0.0 0.0 0.0
3
+ 0.1 1.04 0.95 0.89
4
+ 0.2 1.11 1.1 1.04
5
+ 0.3 1.31 1.24 1.51
6
+ 0.4 1.14 1.8 1.26
7
+ 0.5 1.03 1.38 1.02
8
+ 0.6 1.76 2.0 1.14
9
+ 0.7 1.21 2.02 1.51
10
+ 0.8 1.28 2.53 1.18
11
+ 0.9 1.35 1.76 1.21
12
+ 1.0 1.36 1.46 1.15
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+ 91.5 3.26 4.85 4.26
918
+ 91.6 3.17 4.85 3.94
919
+ 91.7 3.0 4.88 4.07
920
+ 91.8 3.01 4.93 3.91
921
+ 91.9 3.09 4.93 3.81
922
+ 92.0 3.11 4.88 3.93
923
+ 92.1 3.21 4.92 4.35
924
+ 92.2 3.18 4.82 4.09
925
+ 92.3 2.99 5.1 4.29
926
+ 92.4 3.19 4.96 4.05
927
+ 92.5 3.06 4.96 4.27
928
+ 92.6 3.09 4.87 4.5
929
+ 92.7 3.18 5.13 4.5
930
+ 92.8 3.03 4.88 4.53
931
+ 92.9 2.97 4.83 4.41
932
+ 93.0 3.0 5.09 4.49
933
+ 93.1 3.13 4.95 4.55
934
+ 93.2 2.96 4.79 4.55
935
+ 93.3 2.98 5.0 4.62
936
+ 93.4 3.08 5.25 4.49
937
+ 93.5 3.14 5.13 4.41
938
+ 93.6 3.11 4.74 4.26
939
+ 93.7 3.07 4.87 4.2
940
+ 93.8 3.35 4.93 4.34
941
+ 93.9 3.18 5.12 4.41
942
+ 94.0 3.08 5.1 4.3
943
+ 94.1 3.11 5.18 4.56
944
+ 94.2 3.18 5.05 4.22
945
+ 94.3 3.19 4.87 4.17
946
+ 94.4 3.15 4.92 4.35
947
+ 94.5 3.19 5.05 4.39
948
+ 94.6 3.17 4.91 4.29
949
+ 94.7 3.1 5.01 4.14
950
+ 94.8 3.1 4.76 4.27
951
+ 94.9 3.27 4.54 4.2
952
+ 95.0 3.03 4.91 4.13
953
+ 95.1 3.19 4.7 4.27
954
+ 95.2 3.15 4.86 4.35
955
+ 95.3 3.19 4.76 4.07
956
+ 95.4 3.11 4.82 3.92
957
+ 95.5 3.0 4.84 3.68
958
+ 95.6 3.07 4.92 4.0
959
+ 95.7 3.12 4.93 4.19
960
+ 95.8 3.18 5.09 4.05
961
+ 95.9 3.16 4.87 3.89
962
+ 96.0 3.09 4.91 3.99
963
+ 96.1 3.06 4.78 3.8
964
+ 96.2 3.22 4.79 4.13
965
+ 96.3 3.08 4.83 3.76
966
+ 96.4 3.12 4.69 3.94
967
+ 96.5 3.13 4.87 3.97
968
+ 96.6 2.96 4.77 4.11
969
+ 96.7 3.13 4.83 4.21
970
+ 96.8 3.08 4.66 4.26
971
+ 96.9 3.08 4.86 4.41
972
+ 97.0 2.83 4.77 4.24
973
+ 97.1 2.99 4.78 4.16
974
+ 97.2 3.0 4.75 4.04
975
+ 97.3 2.97 4.72 3.97
976
+ 97.4 2.76 4.75 4.06
977
+ 97.5 3.06 4.97 4.25
978
+ 97.6 3.1 4.97 3.74
979
+ 97.7 3.17 4.88 3.85
980
+ 97.8 3.14 4.82 4.01
981
+ 97.9 3.0 4.81 3.99
982
+ 98.0 3.04 4.98 4.25
983
+ 98.1 3.26 4.83 4.28
984
+ 98.2 3.04 4.71 3.67
985
+ 98.3 3.01 4.88 3.64
986
+ 98.4 2.99 4.91 3.5
987
+ 98.5 2.92 4.96 3.47
988
+ 98.6 2.95 4.86 3.54
989
+ 98.7 2.91 4.74 3.63
990
+ 98.8 3.06 4.82 3.21
991
+ 98.9 3.19 4.75 3.38
992
+ 99.0 2.97 4.68 2.79
993
+ 99.1 2.9 4.84 2.77
994
+ 99.2 2.89 4.76 2.9
995
+ 99.3 2.79 4.9 2.85
996
+ 99.4 3.01 4.96 2.78
997
+ 99.5 3.07 4.76 2.71
998
+ 99.6 3.03 4.78 2.51
999
+ 99.7 3.14 4.93 2.59
1000
+ 99.8 3.08 4.98 3.1
1001
+ 99.9 3.13 4.95 3.09
1002
+ 100.0 3.0 5.0 3.22
atlas_1000_analysis/1njh_A/1njh_A_RMSF.tsv ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ S 2.02 1.96 1.85
3
+ N 1.29 1.3 1.14
4
+ A 1.04 1.03 0.94
5
+ M 0.8 0.81 0.71
6
+ K 0.85 0.83 0.74
7
+ A 0.75 0.83 0.75
8
+ I 0.64 0.75 0.75
9
+ I 0.8 0.88 0.98
10
+ K 0.77 0.93 0.96
11
+ E 0.79 1.0 1.01
12
+ D 0.71 0.85 0.91
13
+ V 0.56 0.7 0.73
14
+ Q 0.59 0.83 0.78
15
+ A 0.69 0.9 0.85
16
+ S 0.63 0.75 0.74
17
+ L 0.55 0.72 0.75
18
+ E 0.73 0.91 0.89
19
+ R 0.82 0.9 0.83
20
+ Y 0.71 0.71 0.68
21
+ A 0.75 0.87 0.81
22
+ D 0.87 1.15 0.93
23
+ R 0.98 0.95 0.83
24
+ P 0.77 0.76 0.76
25
+ V 0.58 0.53 0.54
26
+ Y 0.59 0.54 0.52
27
+ I 0.63 0.49 0.49
28
+ H 0.67 0.6 0.5
29
+ L 0.68 0.7 0.53
30
+ E 0.79 0.9 0.65
31
+ T 0.89 1.16 0.79
32
+ T 1.16 1.66 1.01
33
+ T 2.49 2.05 2.69
34
+ G 2.65 2.61 2.68
35
+ S 3.09 3.09 2.81
36
+ Y 3.1 3.24 2.79
37
+ S 2.92 2.62 2.9
38
+ A 2.01 2.83 3.53
39
+ H 2.05 3.5 3.37
40
+ L 2.61 3.33 3.98
41
+ N 2.67 3.77 4.36
42
+ E 3.52 4.24 5.15
43
+ K 3.63 4.45 5.12
44
+ N 3.01 3.73 4.04
45
+ M 2.45 3.4 3.26
46
+ T 1.59 2.8 2.5
47
+ V 2.47 1.97 2.33
48
+ V 1.89 1.74 1.7
49
+ A 2.21 1.61 1.42
50
+ Y 1.35 1.61 1.05
51
+ I 1.49 0.94 0.79
52
+ R 2.53 0.93 0.82
53
+ N 2.7 1.2 1.23
54
+ A 1.45 1.04 1.01
55
+ K 0.84 0.72 0.9
56
+ V 0.79 0.74 0.86
57
+ T 0.68 0.77 0.7
58
+ Y 0.68 0.98 0.86
59
+ H 0.85 1.19 1.08
60
+ Q 0.76 0.95 1.09
61
+ A 0.66 0.82 0.83
62
+ K 0.7 0.87 0.93
63
+ I 0.68 0.87 0.83
64
+ K 0.81 1.11 0.89
65
+ G 0.91 1.33 1.03
66
+ N 1.08 1.34 1.27
67
+ G 0.92 1.14 1.13
68
+ P 0.85 1.19 1.02
69
+ Y 0.67 0.91 0.84
70
+ R 0.71 0.95 0.79
71
+ V 0.61 0.78 0.75
72
+ G 0.71 0.87 0.83
73
+ L 0.64 0.79 0.8
74
+ K 0.87 0.87 1.04
75
+ T 1.02 1.07 1.3
76
+ E 1.56 1.53 1.9
77
+ E 1.78 1.69 1.79
78
+ G 1.54 1.33 2.15
79
+ W 1.25 1.07 1.82
80
+ I 1.09 1.05 0.94
81
+ Y 0.89 1.02 0.82
82
+ A 0.78 0.86 0.77
83
+ E 0.78 0.95 0.8
84
+ G 0.79 0.97 0.89
85
+ L 0.62 0.75 0.73
86
+ T 0.66 0.79 0.72
87
+ E 0.58 0.68 0.61
88
+ Y 0.53 0.58 0.56
89
+ T 0.59 0.61 0.56
90
+ V 0.69 0.68 0.61
91
+ D 0.83 0.82 0.72
92
+ E 1.21 1.2 1.04
93
+ E 1.35 1.09 1.08
94
+ N 1.27 1.06 0.92
95
+ R 0.71 0.63 0.6
96
+ L 0.48 0.48 0.45
97
+ L 0.52 0.48 0.47
98
+ M 0.58 0.55 0.55
99
+ A 0.64 0.67 0.61
100
+ G 0.73 0.79 0.73
101
+ H 0.93 1.0 0.94
102
+ L 1.18 1.86 1.34
103
+ P 1.64 2.56 1.91
104
+ G 1.87 2.89 2.1
105
+ G 1.69 2.4 1.65
106
+ K 1.17 1.96 1.26
107
+ L 0.98 1.33 0.97
108
+ A 0.96 1.08 1.01
109
+ I 0.76 0.8 0.77
110
+ S 0.69 0.68 0.68
111
+ L 0.61 0.56 0.55
112
+ Q 0.53 0.49 0.46
113
+ I 0.46 0.42 0.4
114
+ S 0.56 0.56 0.49
115
+ E 0.72 0.76 0.68
116
+ K 0.93 0.98 0.89
117
+ P 0.97 1.02 0.91
118
+ F 1.05 1.03 0.94
119
+ T 2.01 1.88 1.77
120
+ V 3.84 3.62 3.54
atlas_1000_analysis/1njh_A/1njh_A_contacts.tsv ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ S - - - - - - - -
3
+ N 0 0 0 0 - - - -
4
+ A 0 0 0 0 - - - -
5
+ M 0 0 0 0 - - - -
6
+ K 0 0 0 0 - - - -
7
+ A 0 0 0 0 - - - -
8
+ I 0 0 0 0 - - - -
9
+ I 0 0 0 0 - - - -
10
+ K 0 0 0 0 - - - -
11
+ E 0 0 0 0 - - - -
12
+ D 0 0 0 0 - - - -
13
+ V 0 0 0 0 - - - -
14
+ Q 0 0 0 0 - - - -
15
+ A 0 0 0 0 - - - -
16
+ S 0 0 0 0 - - - -
17
+ L 0 0 0 0 - - - -
18
+ E 0 0 0 0 - - - -
19
+ R 0 0 0 0 - - - -
20
+ Y 0 0 0 0 - - - -
21
+ A 0 0 0 0 - - - -
22
+ D 0 0 0 0 - - - -
23
+ R 0 0 0 0 - - - -
24
+ P 0 0 0 0 - - - -
25
+ V 0 0 0 0 - - - -
26
+ Y 0 0 0 0 - - - -
27
+ I 0 0 0 0 - - - -
28
+ H 0 0 0 0 - - - -
29
+ L 0 0 0 0 - - - -
30
+ E 0 0 0 0 - - - -
31
+ T 0 0 0 0 - - - -
32
+ T 0 0 0 0 - - - -
33
+ T 0 0 0 0 - - - -
34
+ G 0 0 0 0 - - - -
35
+ S - - - - - - - -
36
+ Y - - - - - - - -
37
+ S - - - - - - - -
38
+ A - - - - - - - -
39
+ H - - - - - - - -
40
+ L - - - - - - - -
41
+ N - - - - - - - -
42
+ E - - - - - - - -
43
+ K - - - - - - - -
44
+ N - - - - - - - -
45
+ M 0 0 0 0 - - - -
46
+ T 0 0 0 0 - - - -
47
+ V 0 0 0 0 - - - -
48
+ V 0 0 0 0 - - - -
49
+ A 0 0 0 0 - - - -
50
+ Y 0 0 0 0 - - - -
51
+ I 0 0 0 0 - - - -
52
+ R 0 0 0 0 - - - -
53
+ N 0 0 0 0 - - - -
54
+ A 0 0 0 0 - - - -
55
+ K 0 0 0 0 - - - -
56
+ V 0 0 0 0 - - - -
57
+ T 0 0 0 0 - - - -
58
+ Y 0 0 0 0 - - - -
59
+ H 0 0 0 0 - - - -
60
+ Q 0 0 0 0 - - - -
61
+ A 0 0 0 0 - - - -
62
+ K 0 0 0 0 - - - -
63
+ I 0 0 0 0 - - - -
64
+ K 0 2 0 0 - A:IPA,117;A:GOL,118 - -
65
+ G 0 2 0 0 - A:IPA,117;A:GOL,118 - -
66
+ N 0 2 0 0 - A:IPA,117;A:GOL,118 - -
67
+ G 0 0 0 0 - - - -
68
+ P 0 0 0 0 - - - -
69
+ Y 0 0 0 0 - - - -
70
+ R 0 0 0 0 - - - -
71
+ V 0 0 0 0 - - - -
72
+ G 0 0 0 0 - - - -
73
+ L 0 0 0 0 - - - -
74
+ K 0 0 0 0 - - - -
75
+ T 0 0 0 0 - - - -
76
+ E 0 0 0 0 - - - -
77
+ E 0 0 0 0 - - - -
78
+ G 0 0 0 0 - - - -
79
+ W 0 0 0 0 - - - -
80
+ I 0 0 0 0 - - - -
81
+ Y 0 0 0 0 - - - -
82
+ A 0 0 0 0 - - - -
83
+ E 0 0 0 0 - - - -
84
+ G 0 0 0 0 - - - -
85
+ L 0 0 0 0 - - - -
86
+ T 0 0 0 0 - - - -
87
+ E 0 0 0 0 - - - -
88
+ Y 0 0 0 0 - - - -
89
+ T 0 0 0 0 - - - -
90
+ V 0 0 0 0 - - - -
91
+ D 0 0 0 0 - - - -
92
+ E 0 0 0 0 - - - -
93
+ E 0 0 0 0 - - - -
94
+ N 0 0 0 0 - - - -
95
+ R 0 0 0 0 - - - -
96
+ L 0 0 0 0 - - - -
97
+ L 0 0 0 0 - - - -
98
+ M 0 0 0 0 - - - -
99
+ A 0 0 0 0 - - - -
100
+ G 0 0 0 0 - - - -
101
+ H 0 0 0 0 - - - -
102
+ L 0 0 0 0 - - - -
103
+ P 0 0 0 0 - - - -
104
+ G 0 0 0 0 - - - -
105
+ G 0 0 0 0 - - - -
106
+ K 0 0 0 0 - - - -
107
+ L 0 0 0 0 - - - -
108
+ A 0 0 0 0 - - - -
109
+ I 0 0 0 0 - - - -
110
+ S 0 0 0 0 - - - -
111
+ L 0 0 0 0 - - - -
112
+ Q 0 0 0 0 - - - -
113
+ I 0 0 0 0 - - - -
114
+ S 0 0 0 0 - - - -
115
+ E 0 0 0 0 - - - -
116
+ K 0 0 0 0 - - - -
117
+ P 0 0 0 0 - - - -
118
+ F 0 0 0 0 - - - -
119
+ T 0 0 0 0 - - - -
120
+ V 0 0 0 0 - - - -
atlas_1000_analysis/1njh_A/1njh_A_corresp.tsv ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ S - -2 1 1 1 0 0 0 0
3
+ N N -1 2 2 0 0 0 0 0
4
+ A A 0 3 3 0 0 0 0 0
5
+ M M 1 4 4 0 1 1 0 0
6
+ K K 2 5 5 0 0 0 0 0
7
+ A A 3 6 6 0 0 0 0 0
8
+ I I 4 7 7 0 0 0 0 0
9
+ I I 5 8 8 0 0 0 0 0
10
+ K K 6 9 9 0 0 0 0 0
11
+ E E 7 10 10 0 0 0 0 0
12
+ D D 8 11 11 0 0 0 0 0
13
+ V V 9 12 12 0 0 0 0 0
14
+ Q Q 10 13 13 0 0 0 0 0
15
+ A A 11 14 14 0 0 0 0 0
16
+ S S 12 15 15 0 0 0 0 0
17
+ L L 13 16 16 0 0 0 0 0
18
+ E E 14 17 17 0 0 0 0 0
19
+ R R 15 18 18 0 0 0 0 0
20
+ Y Y 16 19 19 0 0 0 0 0
21
+ A A 17 20 20 0 0 0 0 0
22
+ D D 18 21 21 0 0 0 0 0
23
+ R R 19 22 22 0 0 0 0 0
24
+ P P 20 23 23 0 0 0 0 0
25
+ V V 21 24 24 0 0 0 0 0
26
+ Y Y 22 25 25 0 0 0 0 0
27
+ I I 23 26 26 0 0 0 0 0
28
+ H H 24 27 27 0 0 0 0 0
29
+ L L 25 28 28 0 0 0 0 0
30
+ E E 26 29 29 0 0 0 0 0
31
+ T T 27 30 30 0 0 0 0 0
32
+ T T 28 31 31 0 0 0 0 0
33
+ T T 29 32 32 0 0 0 0 0
34
+ G G 30 33 33 0 0 0 0 0
35
+ S - 31 34 34 1 0 0 0 0
36
+ Y - 32 35 35 1 0 0 0 0
37
+ S - 33 36 36 1 0 0 0 0
38
+ A - 34 37 37 1 0 0 0 0
39
+ H - 35 38 38 1 0 0 0 0
40
+ L - 36 39 39 1 0 0 0 0
41
+ N - 37 40 40 1 0 0 0 0
42
+ E - 38 41 41 1 0 0 0 0
43
+ K - 39 42 42 1 0 0 0 0
44
+ N - 40 43 43 1 0 0 0 0
45
+ M M 41 44 44 0 1 1 0 0
46
+ T T 42 45 45 0 0 0 0 0
47
+ V V 43 46 46 0 0 0 0 0
48
+ V V 44 47 47 0 0 0 0 0
49
+ A A 45 48 48 0 0 0 0 0
50
+ Y Y 46 49 49 0 0 0 0 0
51
+ I I 47 50 50 0 0 0 0 0
52
+ R R 48 51 51 0 0 0 0 0
53
+ N N 49 52 52 0 0 0 0 0
54
+ A A 50 53 53 0 0 0 0 0
55
+ K K 51 54 54 0 0 0 0 0
56
+ V V 52 55 55 0 0 0 0 0
57
+ T T 53 56 56 0 0 0 0 0
58
+ Y Y 54 57 57 0 0 0 0 0
59
+ H H 55 58 58 0 0 0 0 0
60
+ Q Q 56 59 59 0 0 0 0 0
61
+ A A 57 60 60 0 0 0 0 0
62
+ K K 58 61 61 0 0 0 0 0
63
+ I I 59 62 62 0 0 0 0 0
64
+ K K 60 63 63 0 0 0 0 0
65
+ G G 61 64 64 0 0 0 0 0
66
+ N N 62 65 65 0 0 0 0 0
67
+ G G 63 66 66 0 0 0 0 0
68
+ P P 64 67 67 0 0 0 0 0
69
+ Y Y 65 68 68 0 0 0 0 0
70
+ R R 66 69 69 0 0 0 0 0
71
+ V V 67 70 70 0 0 0 0 0
72
+ G G 68 71 71 0 0 0 0 0
73
+ L L 69 72 72 0 0 0 0 0
74
+ K K 70 73 73 0 0 0 0 0
75
+ T T 71 74 74 0 0 0 0 0
76
+ E E 72 75 75 0 0 0 0 0
77
+ E E 73 76 76 0 0 0 0 0
78
+ G G 74 77 77 0 0 0 0 0
79
+ W W 75 78 78 0 0 0 0 0
80
+ I I 76 79 79 0 0 0 0 0
81
+ Y Y 77 80 80 0 0 0 0 0
82
+ A A 78 81 81 0 0 0 0 0
83
+ E E 79 82 82 0 0 0 0 0
84
+ G G 80 83 83 0 0 0 0 0
85
+ L L 81 84 84 0 0 0 0 0
86
+ T T 82 85 85 0 0 0 0 0
87
+ E E 83 86 86 0 0 0 0 0
88
+ Y Y 84 87 87 0 0 0 0 0
89
+ T T 85 88 88 0 0 0 0 0
90
+ V V 86 89 89 0 0 0 0 0
91
+ D D 87 90 90 0 0 0 0 0
92
+ E E 88 91 91 0 0 0 0 0
93
+ E E 89 92 92 0 0 0 0 0
94
+ N N 90 93 93 0 0 0 0 0
95
+ R R 91 94 94 0 0 0 0 0
96
+ L L 92 95 95 0 0 0 0 0
97
+ L L 93 96 96 0 0 0 0 0
98
+ M M 94 97 97 0 1 1 0 0
99
+ A A 95 98 98 0 0 0 0 0
100
+ G G 96 99 99 0 0 0 0 0
101
+ H H 97 100 100 0 0 0 0 0
102
+ L L 98 101 101 0 0 0 0 0
103
+ P P 99 102 102 0 0 0 0 0
104
+ G G 100 103 103 0 0 0 0 0
105
+ G G 101 104 104 0 0 0 0 0
106
+ K K 102 105 105 0 0 0 0 0
107
+ L L 103 106 106 0 0 0 0 0
108
+ A A 104 107 107 0 0 0 0 0
109
+ I I 105 108 108 0 0 0 0 0
110
+ S S 106 109 109 0 0 0 0 0
111
+ L L 107 110 110 0 0 0 0 0
112
+ Q Q 108 111 111 0 0 0 0 0
113
+ I I 109 112 112 0 0 0 0 0
114
+ S S 110 113 113 0 0 0 0 0
115
+ E E 111 114 114 0 0 0 0 0
116
+ K K 112 115 115 0 0 0 0 0
117
+ P P 113 116 116 0 0 0 0 0
118
+ F F 114 117 117 0 0 0 0 0
119
+ T T 115 118 118 0 0 0 0 0
120
+ V V 116 119 119 0 0 0 0 0
atlas_1000_analysis/1njh_A/1njh_A_gyrate.tsv ADDED
@@ -0,0 +1,1001 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 15.36 15.26 15.45
3
+ 0.2 15.26 15.29 15.43
4
+ 0.3 15.32 15.3 15.12
5
+ 0.4 15.36 15.09 15.3
6
+ 0.5 15.27 15.39 15.29
7
+ 0.6 15.2 15.16 15.28
8
+ 0.7 15.29 15.18 15.17
9
+ 0.8 15.28 15.2 15.07
10
+ 0.9 15.28 15.18 15.19
11
+ 1.0 15.24 15.26 15.15
12
+ 1.1 15.31 15.42 15.2
13
+ 1.2 14.91 15.49 15.04
14
+ 1.3 15.09 15.46 15.09
15
+ 1.4 15.2 15.17 15.12
16
+ 1.5 15.26 15.23 15.24
17
+ 1.6 15.33 15.28 15.22
18
+ 1.7 15.15 15.16 15.18
19
+ 1.8 15.14 15.33 15.13
20
+ 1.9 15.05 15.43 15.16
21
+ 2.0 15.12 15.33 15.41
22
+ 2.1 14.99 15.31 15.29
23
+ 2.2 15.23 15.29 15.4
24
+ 2.3 15.04 15.26 15.13
25
+ 2.4 15.01 15.47 15.34
26
+ 2.5 15.02 15.22 15.28
27
+ 2.6 15.09 15.33 15.25
28
+ 2.7 14.9 15.43 15.12
29
+ 2.8 15.07 15.29 15.31
30
+ 2.9 15.0 15.14 15.22
31
+ 3.0 15.08 15.28 15.18
32
+ 3.1 15.02 15.13 15.22
33
+ 3.2 14.9 15.2 15.19
34
+ 3.3 14.91 15.08 15.22
35
+ 3.4 15.1 15.48 14.85
36
+ 3.5 15.03 15.3 14.77
37
+ 3.6 14.91 15.29 15.14
38
+ 3.7 14.85 15.41 15.09
39
+ 3.8 15.04 15.3 14.9
40
+ 3.9 14.97 15.19 15.23
41
+ 4.0 14.94 15.19 15.12
42
+ 4.1 14.8 15.2 15.07
43
+ 4.2 14.98 15.15 15.1
44
+ 4.3 15.23 15.1 15.07
45
+ 4.4 14.86 15.34 15.05
46
+ 4.5 14.84 15.0 14.96
47
+ 4.6 14.8 14.97 14.92
48
+ 4.7 14.98 14.82 15.03
49
+ 4.8 14.88 15.11 14.91
50
+ 4.9 14.87 14.81 14.92
51
+ 5.0 14.9 14.81 14.85
52
+ 5.1 15.06 14.69 15.01
53
+ 5.2 14.62 14.73 14.84
54
+ 5.3 14.61 14.66 14.85
55
+ 5.4 14.83 14.69 14.97
56
+ 5.5 14.7 14.83 14.93
57
+ 5.6 14.67 14.86 14.9
58
+ 5.7 14.77 15.11 14.9
59
+ 5.8 14.62 14.86 14.87
60
+ 5.9 14.76 14.9 14.78
61
+ 6.0 14.74 14.91 14.93
62
+ 6.1 14.79 14.93 14.92
63
+ 6.2 14.7 14.78 14.97
64
+ 6.3 14.71 14.93 15.02
65
+ 6.4 14.7 14.81 14.81
66
+ 6.5 14.79 14.48 14.64
67
+ 6.6 14.79 14.27 14.75
68
+ 6.7 14.76 14.18 14.67
69
+ 6.8 14.86 14.16 14.75
70
+ 6.9 14.78 14.28 14.61
71
+ 7.0 14.79 14.13 14.95
72
+ 7.1 14.7 14.09 14.77
73
+ 7.2 14.72 14.14 14.82
74
+ 7.3 14.74 14.18 14.88
75
+ 7.4 14.81 14.19 14.67
76
+ 7.5 14.78 14.28 14.7
77
+ 7.6 14.86 14.25 14.73
78
+ 7.7 14.82 14.19 14.68
79
+ 7.8 14.58 14.29 14.75
80
+ 7.9 14.45 14.35 14.64
81
+ 8.0 14.48 14.21 14.97
82
+ 8.1 14.32 14.2 14.77
83
+ 8.2 14.55 14.17 14.78
84
+ 8.3 14.79 14.42 14.69
85
+ 8.4 14.79 14.27 14.86
86
+ 8.5 14.59 14.31 14.68
87
+ 8.6 14.68 14.48 14.71
88
+ 8.7 14.58 14.3 14.78
89
+ 8.8 14.69 14.17 14.5
90
+ 8.9 14.59 14.24 14.62
91
+ 9.0 14.68 14.17 14.61
92
+ 9.1 14.76 14.15 14.74
93
+ 9.2 14.51 14.12 14.69
94
+ 9.3 14.7 14.15 14.57
95
+ 9.4 14.74 14.17 14.59
96
+ 9.5 14.96 14.12 14.65
97
+ 9.6 14.78 14.17 14.44
98
+ 9.7 14.98 14.23 14.26
99
+ 9.8 14.87 14.28 14.42
100
+ 9.9 14.78 14.05 14.46
101
+ 10.0 14.92 14.07 14.51
102
+ 10.1 15.01 14.25 14.61
103
+ 10.2 14.96 14.22 14.47
104
+ 10.3 14.99 14.29 14.42
105
+ 10.4 14.93 14.18 14.32
106
+ 10.5 14.78 14.13 14.53
107
+ 10.6 14.66 14.05 14.47
108
+ 10.7 14.6 14.16 14.44
109
+ 10.8 14.58 14.17 14.3
110
+ 10.9 14.75 14.2 14.34
111
+ 11.0 15.02 14.23 14.37
112
+ 11.1 14.89 14.15 14.24
113
+ 11.2 15.01 14.26 14.49
114
+ 11.3 15.05 14.27 14.28
115
+ 11.4 14.96 14.34 14.33
116
+ 11.5 15.18 14.25 14.33
117
+ 11.6 15.01 14.11 14.49
118
+ 11.7 15.05 14.26 14.35
119
+ 11.8 14.95 14.23 14.43
120
+ 11.9 15.08 14.26 14.29
121
+ 12.0 15.15 14.25 14.24
122
+ 12.1 14.92 14.17 14.13
123
+ 12.2 14.94 14.39 14.37
124
+ 12.3 14.84 14.17 14.43
125
+ 12.4 15.17 14.16 14.38
126
+ 12.5 14.94 14.2 14.33
127
+ 12.6 14.85 14.15 14.38
128
+ 12.7 15.02 14.23 14.18
129
+ 12.8 15.0 14.29 14.33
130
+ 12.9 14.94 14.15 14.38
131
+ 13.0 14.99 14.19 14.44
132
+ 13.1 14.89 14.18 14.46
133
+ 13.2 14.65 14.22 14.22
134
+ 13.3 15.04 14.2 14.11
135
+ 13.4 14.91 14.15 14.27
136
+ 13.5 15.14 14.18 14.33
137
+ 13.6 14.99 14.09 14.31
138
+ 13.7 14.96 14.16 14.4
139
+ 13.8 15.18 14.09 14.39
140
+ 13.9 15.37 14.25 14.36
141
+ 14.0 15.12 14.31 14.72
142
+ 14.1 14.96 14.24 14.38
143
+ 14.2 14.84 14.11 14.66
144
+ 14.3 14.85 14.12 14.78
145
+ 14.4 14.72 14.02 14.63
146
+ 14.5 14.8 14.16 14.62
147
+ 14.6 14.85 14.14 14.87
148
+ 14.7 14.89 14.18 14.7
149
+ 14.8 14.95 14.18 14.61
150
+ 14.9 14.92 14.23 14.74
151
+ 15.0 14.71 14.26 14.57
152
+ 15.1 14.63 14.38 14.42
153
+ 15.2 14.83 14.36 14.5
154
+ 15.3 14.5 14.35 14.71
155
+ 15.4 14.63 14.37 14.55
156
+ 15.5 14.69 14.32 14.6
157
+ 15.6 14.64 14.29 14.36
158
+ 15.7 14.67 14.35 14.4
159
+ 15.8 14.75 14.2 14.54
160
+ 15.9 14.93 14.35 14.55
161
+ 16.0 15.05 14.35 14.53
162
+ 16.1 15.0 14.24 14.7
163
+ 16.2 15.19 14.24 14.32
164
+ 16.3 15.07 14.33 14.42
165
+ 16.4 14.96 14.19 14.41
166
+ 16.5 14.98 14.24 14.47
167
+ 16.6 14.95 14.29 14.26
168
+ 16.7 14.98 14.19 14.28
169
+ 16.8 14.76 14.26 14.16
170
+ 16.9 14.68 14.21 14.3
171
+ 17.0 14.66 14.17 14.35
172
+ 17.1 14.9 14.11 14.52
173
+ 17.2 15.07 14.02 14.83
174
+ 17.3 14.97 14.1 14.46
175
+ 17.4 14.87 14.15 14.65
176
+ 17.5 15.14 14.16 14.34
177
+ 17.6 15.21 14.11 14.37
178
+ 17.7 15.23 14.25 14.41
179
+ 17.8 15.01 14.29 14.32
180
+ 17.9 15.14 14.18 14.39
181
+ 18.0 14.84 14.3 14.53
182
+ 18.1 15.16 14.17 14.5
183
+ 18.2 15.09 14.14 14.42
184
+ 18.3 15.02 14.15 14.75
185
+ 18.4 14.95 14.13 14.62
186
+ 18.5 14.96 14.05 14.61
187
+ 18.6 15.23 14.17 14.46
188
+ 18.7 15.05 14.16 14.37
189
+ 18.8 15.0 14.24 14.57
190
+ 18.9 14.87 14.19 14.38
191
+ 19.0 15.17 14.22 14.68
192
+ 19.1 14.85 14.28 14.82
193
+ 19.2 15.07 14.25 14.72
194
+ 19.3 15.01 14.23 14.58
195
+ 19.4 14.85 14.11 14.51
196
+ 19.5 14.89 14.15 14.53
197
+ 19.6 14.93 14.03 14.44
198
+ 19.7 14.86 14.08 14.36
199
+ 19.8 14.72 14.17 14.33
200
+ 19.9 14.91 14.15 14.59
201
+ 20.0 14.84 14.16 14.3
202
+ 20.1 14.81 14.07 14.46
203
+ 20.2 14.95 14.09 14.19
204
+ 20.3 14.8 14.09 14.19
205
+ 20.4 14.94 14.21 14.3
206
+ 20.5 14.83 14.22 14.25
207
+ 20.6 14.73 14.14 14.43
208
+ 20.7 14.9 14.12 14.71
209
+ 20.8 14.93 14.03 14.63
210
+ 20.9 14.94 14.03 14.51
211
+ 21.0 14.91 13.93 14.42
212
+ 21.1 14.87 13.87 14.38
213
+ 21.2 14.54 14.09 14.56
214
+ 21.3 14.74 14.01 14.61
215
+ 21.4 14.7 14.06 14.58
216
+ 21.5 14.53 14.0 14.89
217
+ 21.6 14.71 13.93 14.84
218
+ 21.7 14.54 14.03 14.94
219
+ 21.8 14.62 13.97 14.82
220
+ 21.9 14.67 13.97 14.8
221
+ 22.0 14.44 14.03 14.99
222
+ 22.1 14.5 13.91 14.58
223
+ 22.2 14.78 14.08 14.71
224
+ 22.3 14.79 14.06 14.95
225
+ 22.4 14.75 13.94 14.97
226
+ 22.5 14.58 14.03 15.07
227
+ 22.6 14.61 14.05 14.87
228
+ 22.7 14.49 14.04 14.98
229
+ 22.8 14.61 14.1 14.8
230
+ 22.9 14.45 13.98 14.86
231
+ 23.0 14.56 13.94 14.63
232
+ 23.1 14.47 13.97 14.67
233
+ 23.2 14.56 14.08 14.66
234
+ 23.3 14.58 14.03 14.55
235
+ 23.4 14.63 14.0 14.55
236
+ 23.5 14.59 14.04 14.73
237
+ 23.6 14.75 14.08 14.53
238
+ 23.7 14.64 14.07 14.66
239
+ 23.8 14.59 14.06 14.67
240
+ 23.9 14.51 14.05 14.7
241
+ 24.0 14.65 14.13 14.61
242
+ 24.1 14.56 14.18 14.81
243
+ 24.2 14.66 14.12 14.86
244
+ 24.3 14.61 14.18 14.83
245
+ 24.4 14.56 14.11 14.91
246
+ 24.5 14.51 14.18 14.87
247
+ 24.6 14.63 14.13 14.77
248
+ 24.7 14.61 14.13 14.7
249
+ 24.8 14.56 14.19 14.68
250
+ 24.9 14.55 14.19 14.51
251
+ 25.0 14.75 14.28 14.4
252
+ 25.1 14.53 14.2 14.25
253
+ 25.2 14.63 14.27 14.35
254
+ 25.3 14.69 14.23 14.09
255
+ 25.4 14.71 14.14 14.14
256
+ 25.5 14.78 14.22 14.07
257
+ 25.6 14.74 14.27 14.18
258
+ 25.7 14.79 14.08 13.97
259
+ 25.8 14.7 14.14 14.1
260
+ 25.9 14.74 13.99 13.96
261
+ 26.0 14.71 14.1 13.95
262
+ 26.1 14.67 14.06 14.05
263
+ 26.2 14.59 14.0 13.98
264
+ 26.3 14.66 14.08 13.96
265
+ 26.4 14.69 14.09 13.98
266
+ 26.5 14.61 14.14 14.03
267
+ 26.6 14.63 14.2 14.09
268
+ 26.7 14.64 14.07 14.03
269
+ 26.8 14.68 14.17 14.08
270
+ 26.9 14.73 14.22 14.04
271
+ 27.0 14.61 14.07 14.13
272
+ 27.1 14.7 14.34 13.99
273
+ 27.2 14.71 14.32 13.98
274
+ 27.3 14.52 14.24 14.24
275
+ 27.4 14.7 14.4 14.11
276
+ 27.5 14.58 14.3 14.16
277
+ 27.6 14.7 14.33 13.99
278
+ 27.7 14.66 14.24 14.12
279
+ 27.8 14.65 14.22 13.95
280
+ 27.9 14.65 14.15 13.99
281
+ 28.0 14.72 14.06 14.04
282
+ 28.1 14.66 14.08 14.02
283
+ 28.2 14.72 14.28 13.95
284
+ 28.3 14.79 14.08 13.99
285
+ 28.4 14.72 14.14 14.04
286
+ 28.5 14.64 14.21 14.08
287
+ 28.6 14.73 14.07 14.01
288
+ 28.7 14.72 14.01 14.02
289
+ 28.8 14.75 14.07 14.08
290
+ 28.9 14.81 14.03 14.21
291
+ 29.0 14.85 14.07 13.96
292
+ 29.1 14.71 14.17 14.07
293
+ 29.2 14.69 14.06 14.03
294
+ 29.3 14.52 14.23 14.18
295
+ 29.4 14.48 14.19 14.27
296
+ 29.5 14.62 14.19 14.08
297
+ 29.6 14.62 14.21 14.15
298
+ 29.7 14.38 14.16 14.04
299
+ 29.8 14.73 14.13 14.06
300
+ 29.9 14.57 14.03 13.92
301
+ 30.0 14.65 13.99 13.97
302
+ 30.1 14.58 14.09 13.97
303
+ 30.2 14.67 14.09 14.01
304
+ 30.3 14.75 14.08 14.06
305
+ 30.4 14.68 14.17 14.07
306
+ 30.5 14.51 14.19 14.14
307
+ 30.6 14.53 14.15 14.04
308
+ 30.7 14.58 14.19 14.19
309
+ 30.8 14.47 14.16 13.93
310
+ 30.9 14.56 14.25 14.01
311
+ 31.0 14.51 14.04 14.01
312
+ 31.1 14.58 14.15 13.95
313
+ 31.2 14.53 14.16 13.96
314
+ 31.3 14.57 14.16 13.85
315
+ 31.4 14.44 14.09 13.93
316
+ 31.5 14.6 14.16 13.97
317
+ 31.6 14.54 14.09 13.91
318
+ 31.7 14.59 14.07 13.97
319
+ 31.8 14.82 14.02 14.04
320
+ 31.9 14.77 14.09 13.98
321
+ 32.0 14.49 14.08 13.96
322
+ 32.1 14.69 14.12 13.89
323
+ 32.2 14.66 14.14 13.94
324
+ 32.3 14.65 14.2 13.96
325
+ 32.4 14.73 14.19 14.05
326
+ 32.5 14.72 14.24 14.05
327
+ 32.6 14.81 14.22 14.0
328
+ 32.7 14.84 14.27 13.94
329
+ 32.8 14.72 14.26 13.96
330
+ 32.9 14.67 14.34 13.94
331
+ 33.0 14.58 14.41 13.97
332
+ 33.1 14.59 14.28 13.95
333
+ 33.2 14.62 14.24 13.95
334
+ 33.3 14.62 14.34 13.92
335
+ 33.4 14.57 14.42 13.89
336
+ 33.5 14.55 14.28 13.93
337
+ 33.6 14.66 14.24 13.91
338
+ 33.7 14.62 14.33 14.0
339
+ 33.8 14.86 14.25 14.08
340
+ 33.9 14.67 14.46 13.96
341
+ 34.0 14.66 14.38 14.08
342
+ 34.1 14.75 14.21 13.98
343
+ 34.2 14.8 14.3 14.01
344
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345
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346
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347
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348
+ 34.7 14.62 14.15 13.95
349
+ 34.8 14.71 14.1 13.96
350
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351
+ 35.0 14.62 14.22 13.92
352
+ 35.1 14.73 14.2 13.99
353
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354
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355
+ 35.4 14.61 14.32 13.93
356
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357
+ 35.6 14.63 14.3 14.01
358
+ 35.7 14.63 14.38 14.04
359
+ 35.8 14.6 14.27 13.99
360
+ 35.9 14.57 14.25 14.02
361
+ 36.0 14.65 14.29 13.92
362
+ 36.1 14.6 14.04 13.95
363
+ 36.2 14.61 14.09 14.02
364
+ 36.3 14.67 14.14 14.02
365
+ 36.4 14.6 14.07 14.1
366
+ 36.5 14.67 14.06 13.98
367
+ 36.6 14.53 14.15 13.95
368
+ 36.7 14.65 14.21 13.94
369
+ 36.8 14.7 14.15 13.9
370
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371
+ 37.0 14.54 14.0 13.96
372
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373
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374
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375
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376
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377
+ 37.6 14.83 14.02 14.02
378
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379
+ 37.8 14.69 13.97 14.05
380
+ 37.9 14.86 14.15 14.11
381
+ 38.0 14.85 14.08 14.1
382
+ 38.1 14.91 14.01 14.09
383
+ 38.2 14.82 14.2 13.97
384
+ 38.3 14.78 14.11 13.98
385
+ 38.4 14.81 14.17 13.99
386
+ 38.5 14.66 14.0 14.07
387
+ 38.6 14.65 14.22 14.02
388
+ 38.7 14.65 14.12 13.99
389
+ 38.8 14.62 14.07 14.04
390
+ 38.9 14.78 14.1 13.98
391
+ 39.0 14.72 14.02 13.89
392
+ 39.1 14.71 14.02 13.87
393
+ 39.2 14.81 14.08 14.04
394
+ 39.3 14.94 14.08 14.0
395
+ 39.4 14.66 14.01 13.99
396
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848
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849
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850
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851
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852
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853
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854
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855
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856
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857
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858
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859
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860
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861
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862
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863
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864
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865
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866
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867
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868
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869
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870
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871
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872
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873
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874
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875
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876
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877
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878
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879
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880
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881
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882
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883
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884
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885
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886
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887
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888
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889
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890
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891
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892
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893
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894
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895
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896
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897
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898
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899
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900
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901
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902
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903
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904
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905
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906
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907
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908
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909
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910
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911
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912
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913
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914
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915
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916
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917
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918
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919
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920
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921
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922
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923
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924
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925
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926
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927
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928
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929
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930
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931
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932
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933
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934
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935
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936
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937
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938
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939
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940
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941
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942
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943
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944
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945
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946
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947
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948
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949
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950
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951
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952
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953
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954
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955
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956
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957
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958
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959
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960
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961
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962
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963
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964
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965
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966
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967
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968
+ 96.7 14.46 13.56 13.98
969
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970
+ 96.9 14.52 13.68 13.86
971
+ 97.0 14.56 13.77 13.92
972
+ 97.1 14.53 13.68 14.05
973
+ 97.2 14.44 13.83 13.94
974
+ 97.3 14.38 13.78 14.0
975
+ 97.4 14.5 13.73 14.05
976
+ 97.5 14.55 13.77 14.0
977
+ 97.6 14.36 13.75 14.07
978
+ 97.7 14.46 13.63 14.1
979
+ 97.8 14.44 13.7 14.09
980
+ 97.9 14.37 13.75 14.03
981
+ 98.0 14.44 13.76 13.96
982
+ 98.1 14.54 13.63 13.94
983
+ 98.2 14.58 13.81 14.2
984
+ 98.3 14.46 13.73 14.35
985
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986
+ 98.5 14.51 13.66 14.22
987
+ 98.6 14.42 13.76 14.25
988
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989
+ 98.8 14.6 13.82 14.31
990
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991
+ 99.0 14.58 13.82 14.44
992
+ 99.1 14.53 13.76 14.47
993
+ 99.2 14.41 13.82 14.46
994
+ 99.3 14.57 13.72 14.37
995
+ 99.4 14.4 13.66 14.5
996
+ 99.5 14.41 13.79 14.49
997
+ 99.6 14.41 13.8 14.59
998
+ 99.7 14.33 13.76 14.51
999
+ 99.8 14.4 13.67 14.41
1000
+ 99.9 14.53 13.78 14.22
1001
+ 100.0 14.59 13.88 14.23
atlas_1000_analysis/1njh_A/1njh_A_pLDDT.tsv ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
+ S 53.99
3
+ N 70.63
4
+ A 85.6
5
+ M 95.0
6
+ K 96.83
7
+ A 98.16
8
+ I 98.72
9
+ I 98.26
10
+ K 98.49
11
+ E 98.51
12
+ D 98.46
13
+ V 98.72
14
+ Q 98.88
15
+ A 98.66
16
+ S 98.46
17
+ L 98.83
18
+ E 98.57
19
+ R 97.58
20
+ Y 98.37
21
+ A 98.31
22
+ D 98.58
23
+ R 98.11
24
+ P 98.56
25
+ V 98.73
26
+ Y 98.72
27
+ I 98.66
28
+ H 98.58
29
+ L 98.36
30
+ E 96.01
31
+ T 94.53
32
+ T 89.27
33
+ T 77.5
34
+ G 61.26
35
+ S 59.18
36
+ Y 54.94
37
+ S 51.36
38
+ A 52.29
39
+ H 53.5
40
+ L 57.34
41
+ N 55.79
42
+ E 57.61
43
+ K 59.75
44
+ N 60.57
45
+ M 66.29
46
+ T 70.77
47
+ V 78.67
48
+ V 88.83
49
+ A 93.03
50
+ Y 95.12
51
+ I 97.45
52
+ R 97.96
53
+ N 98.15
54
+ A 97.95
55
+ K 98.3
56
+ V 98.33
57
+ T 98.73
58
+ Y 98.72
59
+ H 98.21
60
+ Q 97.97
61
+ A 98.62
62
+ K 98.78
63
+ I 98.85
64
+ K 98.61
65
+ G 97.76
66
+ N 95.43
67
+ G 91.14
68
+ P 96.44
69
+ Y 98.74
70
+ R 98.73
71
+ V 98.89
72
+ G 98.84
73
+ L 98.85
74
+ K 98.72
75
+ T 98.1
76
+ E 95.54
77
+ E 95.23
78
+ G 97.08
79
+ W 98.24
80
+ I 98.46
81
+ Y 98.12
82
+ A 98.4
83
+ E 97.85
84
+ G 97.44
85
+ L 98.66
86
+ T 98.36
87
+ E 98.48
88
+ Y 98.6
89
+ T 98.45
90
+ V 97.96
91
+ D 96.33
92
+ E 95.7
93
+ E 95.41
94
+ N 96.38
95
+ R 98.31
96
+ L 98.67
97
+ L 98.75
98
+ M 98.75
99
+ A 98.24
100
+ G 96.92
101
+ H 93.83
102
+ L 87.7
103
+ P 83.74
104
+ G 83.13
105
+ G 84.93
106
+ K 88.46
107
+ L 91.4
108
+ A 93.83
109
+ I 97.1
110
+ S 97.9
111
+ L 98.81
112
+ Q 98.75
113
+ I 98.85
114
+ S 98.64
115
+ E 98.31
116
+ K 98.27
117
+ P 98.38
118
+ F 97.16
119
+ T 91.55
120
+ V 74.47
atlas_1000_analysis/1njh_A/README.txt ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ These trajectories and corresponding analysis were downloaded from the ATLAS database (https://www.dsimb.inserm.fr/ATLAS).
2
+
3
+ ATLAS gathers standardized molecular dynamics simulations of protein structures accompanied by their analysis in the form of interactive diagrams and trajectory visualization. All the raw trajectories as well as the results of analysis are available for download.
4
+
5
+
6
+ • ARCHIVE CONTENT •
7
+ Protein structure and trajectory files:
8
+ - PDB_Name.pdb: Protein structure in PDB format used to launch the molecular dynamics (after energy minimisation and equilibrations).
9
+ - PDB_Name_corresp.tsv: Correspondence between the author residue number (PDB file / CIF file) and the new numbering (starting from 1).
10
+ - PDB_Name_R{1,2,3}.tpr: File containing the starting structure of the simulation, the molecular topology and all the simulation parameters.
11
+ - PDB_Name_R{1,2,3}.xtc: MD trajectory without solvent molecules. Each trajectory is of 100 ns with frames saved every 100 ps (1,000 frames in total).
12
+
13
+ Results of MD simulation analysis:
14
+ - PDB_Name_Bfactor.tsv: Experimental B-factor values of the initial PDB structure (in Ų).
15
+ - PDB_Name_RMSF.tsv: RMSF values for the 3 MD replicates (in Å).
16
+ - PDB_Name_Neq.tsv: Local deformability index Neq for the 3 MD replicates.
17
+ - PDB_Name_RMSD.tsv: RMSD values for the 3 MD replicates (in Å / ns).
18
+ - PDB_Name_gyr.tsv: Gyration radius values for the 3 MD replicates (in Å / ns).
19
+ - PDB_Name_contacts.tsv: Residue-level interactions co-crystallized with the protein of interest (chain, ligands, ions and nucleotides within 6 Å threshold of the α-carbon of the residue).
20
+ - PDB_Name_pLDDT.tsv: AlphaFold2 pLDDT. pLDDT is the per-residue prediction confidence metric, not a flexibility measurement.
21
+
22
+ See the ATLAS about page (https://www.dsimb.inserm.fr/ATLAS/about.html) for details.
23
+
24
+ • MOLECULAR DYNAMICS PARAMETERS •
25
+ Download the ATLAS GROMACS molecular dynamics parameters (.mdp) and force-field files (CHARMM36m) with https://www.dsimb.inserm.fr/ATLAS/data/download/ATLAS_parameters.zip or using the REST API with `curl -X 'GET' 'https://www.dsimb.inserm.fr/ATLAS/api/MD_parameters' -o MD_parameters.zip`
26
+
27
+
28
+ • LICENSE •
29
+ The ATLAS database is released under a Creative Commons Attribution-NonCommercial 4.0 International license (CC-BY-NC). This license is one of the Creative Commons licenses and allows users to share and adapt the dataset if they give credit to the copyright holder and do not use the dataset for any commercial purposes. See https://creativecommons.org/licenses/by-nc/4.0/ for details.
30
+ Please contact us for commercial use.
31
+
32
+
33
+ • CONTACTS •
34
+ For scientific collaboration, please contact:
35
+ Tatiana GALOCHKINA, Associate Professor, Université Paris Cité
36
+ tatiana.galochkina (at) u-paris.fr
37
+ or
38
+ Jean-Christophe GELLY, Professor, Université Paris Cité
39
+ jean-christophe.gelly (at) u-paris.fr
40
+
atlas_1000_analysis/1njh_A/extract.done ADDED
@@ -0,0 +1 @@
 
 
1
+ ok
atlas_1000_analysis/1pp0_C/1pp0_C.pdb ADDED
The diff for this file is too large to render. See raw diff
 
atlas_1000_analysis/1pp0_C/1pp0_C_Bfactor.tsv ADDED
@@ -0,0 +1,200 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ ""
3
+ ""
4
+ ""
5
+ ""
6
+ 35.5
7
+ 24.74
8
+ 18.17
9
+ 17.33
10
+ 19.23
11
+ 20.2
12
+ 26.05
13
+ 30.26
14
+ 26.57
15
+ 26.47
16
+ 26.69
17
+ 23.18
18
+ 19.5
19
+ 20.13
20
+ 21.44
21
+ 21.41
22
+ 19.23
23
+ 19.67
24
+ 18.03
25
+ 19.3
26
+ 17.88
27
+ 21.63
28
+ 22.57
29
+ 21.92
30
+ 22.46
31
+ 23.5
32
+ 18.99
33
+ 20.79
34
+ 25.48
35
+ 24.01
36
+ 26.4
37
+ 38.02
38
+ 40.32
39
+ 28.87
40
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41
+ 20.2
42
+ 19.81
43
+ 19.64
44
+ 17.87
45
+ 25.34
46
+ 22.95
47
+ 22.04
48
+ 24.76
49
+ 29.6
50
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51
+ 29.04
52
+ 35.61
53
+ 38.51
54
+ 38.9
55
+ 51.25
56
+ 50.23
57
+ 48.75
58
+ 24.08
59
+ 21.91
60
+ 21.86
61
+ 17.18
62
+ 19.48
63
+ 18.09
64
+ 15.83
65
+ 15.16
66
+ 17.54
67
+ 16.82
68
+ 17.97
69
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70
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71
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72
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73
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74
+ 27.23
75
+ 28.3
76
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77
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78
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79
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80
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81
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82
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83
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84
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85
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86
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87
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88
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89
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90
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91
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92
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93
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94
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95
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96
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97
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98
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99
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100
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101
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102
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103
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104
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105
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106
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107
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108
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109
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110
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111
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112
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113
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114
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115
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116
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117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
+ 34.7
174
+ 30.24
175
+ 31.06
176
+ 33.44
177
+ 31.01
178
+ 31.99
179
+ 29.61
180
+ 28.47
181
+ 22.51
182
+ 21.87
183
+ 22.27
184
+ 16.84
185
+ 15.54
186
+ 16.92
187
+ 16.33
188
+ 14.57
189
+ 15.39
190
+ 17.28
191
+ 16.53
192
+ 16.09
193
+ 21.07
194
+ 19.26
195
+ 25.28
196
+ 21.01
197
+ 24.53
198
+ 29.55
199
+ 41.53
200
+ ""
atlas_1000_analysis/1pp0_C/1pp0_C_Neq.tsv ADDED
@@ -0,0 +1,200 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ A 1.0 1.0 1.0
3
+ S 1.0 1.0 1.0
4
+ D 6.195 7.462 1.895
5
+ D 4.729 4.258 1.146
6
+ N 2.351 2.142 1.018
7
+ V 2.114 1.951 2.232
8
+ F 3.01 2.274 2.042
9
+ Q 1.0 1.0 1.003
10
+ P 1.013 1.017 1.014
11
+ V 1.838 1.632 1.831
12
+ D 1.964 1.625 1.827
13
+ Q 1.89 1.616 1.833
14
+ L 2.673 1.333 1.332
15
+ P 1.018 1.012 1.009
16
+ E 1.002 1.0 1.0
17
+ D 1.0 1.0 1.0
18
+ L 1.0 1.0 1.0
19
+ I 1.0 1.0 1.0
20
+ P 1.0 1.0 1.0
21
+ S 1.0 1.0 1.0
22
+ S 1.0 1.0 1.0
23
+ I 1.0 1.0 1.0
24
+ Q 1.0 1.0 1.0
25
+ V 1.0 1.0 1.0
26
+ L 1.0 1.0 1.0
27
+ K 1.0 1.0 1.0
28
+ F 1.0 1.0 1.0
29
+ S 1.0 1.0 1.0
30
+ G 1.0 1.0 1.0
31
+ K 1.002 1.009 1.0
32
+ Y 3.338 3.437 3.804
33
+ L 1.0 1.001 1.004
34
+ K 1.427 1.461 1.124
35
+ L 1.008 1.008 2.408
36
+ E 1.036 1.053 2.326
37
+ Q 1.042 1.02 2.353
38
+ D 2.035 2.071 3.271
39
+ K 1.701 1.617 1.459
40
+ A 1.004 1.001 1.023
41
+ Y 1.0 1.0 1.014
42
+ F 1.044 1.065 1.095
43
+ D 1.005 1.008 1.004
44
+ W 1.0 1.001 1.0
45
+ P 1.0 1.001 1.0
46
+ G 1.0 1.0 1.0
47
+ F 1.0 1.0 1.0
48
+ K 1.0 1.0 1.0
49
+ T 1.0 1.0 1.0
50
+ A 1.0 1.0 1.0
51
+ I 1.0 1.0 1.0
52
+ D 1.001 1.01 1.0
53
+ N 2.609 3.071 2.328
54
+ Y 2.479 3.003 2.014
55
+ T 1.66 2.325 1.636
56
+ G 2.031 2.641 1.85
57
+ E 1.647 1.855 1.756
58
+ D 1.064 1.07 1.071
59
+ L 1.037 1.145 1.064
60
+ S 1.0 1.0 1.0
61
+ F 1.142 1.48 1.013
62
+ D 1.391 1.464 1.032
63
+ K 1.052 1.013 1.014
64
+ Y 1.187 1.474 1.019
65
+ D 1.002 1.0 1.0
66
+ Q 1.0 1.003 1.001
67
+ S 1.006 1.004 1.0
68
+ T 1.008 1.0 1.0
69
+ I 1.043 1.073 1.208
70
+ N 1.081 1.079 1.147
71
+ Q 1.012 1.032 1.108
72
+ Q 1.005 1.01 1.081
73
+ S 1.001 1.016 1.03
74
+ Q 1.0 1.0 1.0
75
+ E 1.0 1.0 1.0
76
+ V 1.0 1.0 1.0
77
+ G 1.0 1.0 1.0
78
+ A 1.0 1.0 1.0
79
+ M 1.0 1.0 1.0
80
+ V 1.0 1.0 1.0
81
+ D 1.0 1.0 1.0
82
+ K 1.0 1.0 1.0
83
+ I 1.0 1.0 1.0
84
+ A 1.0 1.0 1.0
85
+ K 1.0 1.0 1.0
86
+ F 1.0 1.0 1.0
87
+ L 1.0 1.0 1.0
88
+ H 1.0 1.001 1.0
89
+ D 1.0 1.002 1.0
90
+ A 1.294 2.429 1.15
91
+ F 1.121 2.116 2.403
92
+ A 1.084 3.01 1.374
93
+ A 1.993 4.403 2.397
94
+ V 3.027 4.982 1.405
95
+ V 1.964 1.423 1.816
96
+ D 1.291 1.017 1.012
97
+ L 1.067 1.0 1.005
98
+ S 1.017 1.0 1.0
99
+ K 1.044 1.0 1.0
100
+ L 1.0 1.0 1.0
101
+ A 1.0 1.0 1.0
102
+ A 1.0 1.0 1.0
103
+ I 1.0 1.0 1.0
104
+ I 1.0 1.0 1.0
105
+ L 1.0 1.0 1.0
106
+ N 1.0 1.0 1.0
107
+ T 1.0 1.0 1.0
108
+ F 1.015 1.002 1.011
109
+ T 1.092 1.045 1.097
110
+ N 1.003 1.001 1.0
111
+ L 1.038 1.016 1.015
112
+ E 1.172 1.131 1.159
113
+ E 1.02 1.145 1.248
114
+ E 2.179 1.116 2.145
115
+ S 2.057 1.2 2.287
116
+ S 2.736 3.3 2.929
117
+ S 3.476 2.744 3.809
118
+ G 1.007 1.028 1.09
119
+ F 1.252 1.258 1.638
120
+ L 1.001 1.0 1.002
121
+ Q 1.0 1.0 1.0
122
+ F 1.0 1.002 1.022
123
+ N 1.0 1.0 1.0
124
+ T 1.02 1.002 1.0
125
+ N 1.013 1.002 1.0
126
+ N 1.006 1.001 1.0
127
+ V 1.886 1.919 1.851
128
+ K 1.0 1.0 1.001
129
+ K 1.0 1.0 1.001
130
+ N 1.001 1.0 1.002
131
+ S 1.798 1.932 1.814
132
+ S 1.0 1.0 1.0
133
+ W 1.0 1.0 1.0
134
+ E 1.0 1.0 1.0
135
+ Y 1.0 1.0 1.0
136
+ R 1.0 1.0 1.0
137
+ V 1.0 1.0 1.0
138
+ L 1.0 1.0 1.0
139
+ F 1.0 1.0 1.0
140
+ S 1.0 1.0 1.0
141
+ V 1.328 1.004 1.005
142
+ P 2.858 2.222 1.748
143
+ F 3.104 3.675 2.961
144
+ G 2.469 3.341 2.887
145
+ D 3.691 4.008 2.871
146
+ N 5.835 3.598 2.69
147
+ A 2.48 2.6 4.195
148
+ P 3.293 2.062 4.514
149
+ S 2.632 2.389 2.513
150
+ Y 1.924 2.093 2.422
151
+ F 1.693 1.355 1.64
152
+ Y 1.0 1.0 1.0
153
+ S 1.0 1.0 1.0
154
+ L 1.0 1.0 1.0
155
+ V 1.003 1.001 1.0
156
+ T 1.0 1.001 1.0
157
+ T 1.0 1.001 1.0
158
+ I 1.0 1.0 1.0
159
+ L 1.0 1.0 1.0
160
+ I 1.0 1.0 1.0
161
+ T 1.0 1.0 1.0
162
+ A 1.277 1.436 1.055
163
+ D 1.284 1.442 1.068
164
+ I 1.33 1.287 1.2
165
+ E 1.13 1.091 1.047
166
+ E 1.34 1.35 1.299
167
+ K 1.183 1.183 1.183
168
+ T 1.0 1.001 1.0
169
+ G 1.0 1.0 1.0
170
+ W 1.075 1.09 1.054
171
+ W 1.011 1.006 1.004
172
+ G 1.978 1.999 1.999
173
+ L 1.0 1.0 1.0
174
+ T 1.001 1.0 1.0
175
+ S 1.02 1.024 1.26
176
+ S 1.383 1.382 1.67
177
+ T 1.052 1.062 1.096
178
+ K 1.029 1.03 1.276
179
+ K 1.166 1.077 1.235
180
+ N 1.058 1.018 1.061
181
+ F 1.0 1.0 1.0
182
+ A 1.214 1.095 1.251
183
+ V 1.0 1.0 1.0
184
+ Q 1.0 1.0 1.0
185
+ I 1.0 1.0 1.0
186
+ D 1.0 1.0 1.0
187
+ A 1.0 1.0 1.0
188
+ L 1.0 1.0 1.0
189
+ E 1.0 1.0 1.0
190
+ L 1.0 1.0 1.0
191
+ V 1.0 1.0 1.0
192
+ V 1.0 1.0 1.0
193
+ K 1.002 1.0 1.001
194
+ K 1.001 1.0 1.0
195
+ G 1.001 1.0 1.0
196
+ F 1.001 1.0 1.0
197
+ K 1.004 1.001 1.002
198
+ A 1.129 1.004 1.682
199
+ P 1.0 1.0 1.0
200
+ N 1.0 1.0 1.0
atlas_1000_analysis/1pp0_C/1pp0_C_RMSD.tsv ADDED
@@ -0,0 +1,1002 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time RMSD_R1 RMSD_R2 RMSD_R3
2
+ 0.0 0.0 0.0 0.0
3
+ 0.1 1.23 0.87 0.89
4
+ 0.2 1.14 0.94 1.2
5
+ 0.3 1.19 1.27 0.93
6
+ 0.4 1.29 1.08 0.97
7
+ 0.5 1.37 1.01 1.14
8
+ 0.6 1.3 1.05 0.94
9
+ 0.7 1.22 1.2 1.13
10
+ 0.8 1.15 1.21 1.16
11
+ 0.9 1.49 1.23 0.85
12
+ 1.0 1.42 1.18 1.1
13
+ 1.1 1.79 1.35 1.13
14
+ 1.2 1.72 1.22 1.21
15
+ 1.3 1.9 1.26 1.39
16
+ 1.4 1.84 1.28 1.27
17
+ 1.5 1.78 1.27 1.11
18
+ 1.6 1.7 1.16 1.43
19
+ 1.7 1.7 1.32 1.38
20
+ 1.8 1.44 1.13 1.13
21
+ 1.9 1.2 1.25 1.23
22
+ 2.0 1.39 1.2 1.4
23
+ 2.1 1.55 1.14 1.28
24
+ 2.2 1.48 1.16 1.49
25
+ 2.3 1.5 1.27 1.38
26
+ 2.4 1.33 1.22 1.79
27
+ 2.5 1.37 1.1 1.36
28
+ 2.6 1.46 1.21 1.48
29
+ 2.7 1.34 1.05 1.45
30
+ 2.8 1.53 1.25 1.46
31
+ 2.9 1.48 1.22 1.45
32
+ 3.0 1.5 1.16 1.41
33
+ 3.1 1.45 1.3 1.64
34
+ 3.2 1.46 1.27 1.4
35
+ 3.3 1.54 1.34 1.5
36
+ 3.4 1.57 1.28 1.84
37
+ 3.5 1.41 1.22 1.59
38
+ 3.6 1.67 1.12 1.4
39
+ 3.7 1.66 1.2 1.66
40
+ 3.8 1.57 1.21 1.51
41
+ 3.9 1.67 1.35 1.52
42
+ 4.0 1.74 1.15 1.42
43
+ 4.1 1.48 1.39 1.57
44
+ 4.2 1.33 1.46 1.45
45
+ 4.3 1.5 1.43 1.32
46
+ 4.4 1.65 1.31 1.28
47
+ 4.5 1.59 1.3 1.19
48
+ 4.6 1.72 1.44 1.32
49
+ 4.7 1.65 1.44 1.35
50
+ 4.8 1.66 1.4 1.31
51
+ 4.9 1.69 1.43 1.49
52
+ 5.0 1.45 1.47 1.44
53
+ 5.1 1.57 1.34 1.63
54
+ 5.2 1.4 1.55 1.5
55
+ 5.3 1.49 1.48 1.53
56
+ 5.4 1.56 1.34 1.7
57
+ 5.5 1.42 1.35 1.48
58
+ 5.6 1.42 1.45 1.99
59
+ 5.7 1.39 1.18 1.85
60
+ 5.8 1.58 1.48 1.66
61
+ 5.9 1.8 1.25 1.83
62
+ 6.0 1.71 1.27 1.82
63
+ 6.1 1.62 1.26 1.78
64
+ 6.2 1.5 1.54 1.71
65
+ 6.3 1.47 1.42 1.45
66
+ 6.4 1.65 1.48 1.67
67
+ 6.5 1.4 1.48 1.61
68
+ 6.6 1.45 1.45 1.31
69
+ 6.7 1.53 1.45 1.27
70
+ 6.8 1.66 1.44 1.46
71
+ 6.9 1.59 1.48 1.43
72
+ 7.0 1.62 1.42 1.47
73
+ 7.1 1.55 1.44 1.43
74
+ 7.2 1.74 1.54 1.43
75
+ 7.3 1.47 1.22 1.21
76
+ 7.4 1.47 1.26 1.48
77
+ 7.5 1.46 1.45 1.2
78
+ 7.6 1.46 1.44 1.62
79
+ 7.7 1.39 1.37 1.34
80
+ 7.8 1.51 1.51 1.52
81
+ 7.9 1.6 1.45 1.37
82
+ 8.0 1.48 1.36 1.26
83
+ 8.1 1.68 1.45 1.34
84
+ 8.2 1.53 1.41 1.43
85
+ 8.3 1.57 1.62 1.36
86
+ 8.4 1.6 1.59 1.45
87
+ 8.5 1.51 1.56 1.4
88
+ 8.6 1.81 1.45 1.75
89
+ 8.7 1.66 1.35 1.52
90
+ 8.8 1.59 1.66 1.8
91
+ 8.9 1.66 1.39 1.73
92
+ 9.0 1.59 1.39 1.7
93
+ 9.1 1.72 1.31 1.6
94
+ 9.2 1.56 1.31 1.67
95
+ 9.3 1.47 1.54 1.62
96
+ 9.4 1.63 1.5 1.55
97
+ 9.5 1.58 1.4 1.35
98
+ 9.6 1.51 1.43 1.65
99
+ 9.7 1.35 1.59 1.73
100
+ 9.8 1.36 1.51 1.47
101
+ 9.9 1.48 1.62 1.53
102
+ 10.0 1.45 1.31 1.33
103
+ 10.1 1.68 1.57 1.39
104
+ 10.2 1.53 1.33 1.25
105
+ 10.3 1.67 1.36 1.26
106
+ 10.4 1.44 1.25 1.37
107
+ 10.5 1.53 1.31 1.38
108
+ 10.6 1.51 1.53 1.23
109
+ 10.7 1.41 1.4 1.46
110
+ 10.8 1.37 1.17 1.31
111
+ 10.9 1.5 1.3 1.32
112
+ 11.0 1.53 1.46 1.32
113
+ 11.1 1.6 1.33 1.28
114
+ 11.2 1.52 1.26 1.27
115
+ 11.3 1.34 1.46 1.49
116
+ 11.4 1.44 1.29 1.32
117
+ 11.5 1.38 1.55 1.15
118
+ 11.6 1.32 1.54 1.37
119
+ 11.7 1.49 1.73 1.39
120
+ 11.8 1.59 1.56 1.26
121
+ 11.9 1.49 1.37 1.21
122
+ 12.0 1.41 1.56 1.33
123
+ 12.1 1.5 1.44 1.32
124
+ 12.2 1.42 1.42 1.19
125
+ 12.3 1.28 1.34 1.2
126
+ 12.4 1.46 1.44 1.34
127
+ 12.5 1.52 1.64 1.37
128
+ 12.6 1.29 1.82 1.24
129
+ 12.7 1.48 1.65 1.39
130
+ 12.8 1.52 1.66 1.35
131
+ 12.9 1.53 1.44 1.3
132
+ 13.0 1.64 1.5 1.2
133
+ 13.1 1.41 1.56 1.28
134
+ 13.2 1.55 1.54 1.34
135
+ 13.3 1.62 1.62 1.38
136
+ 13.4 1.64 1.67 1.41
137
+ 13.5 1.42 1.66 1.31
138
+ 13.6 1.32 1.78 1.36
139
+ 13.7 1.66 1.59 1.3
140
+ 13.8 1.58 1.66 1.31
141
+ 13.9 1.65 1.63 1.2
142
+ 14.0 1.44 1.53 1.34
143
+ 14.1 1.48 1.92 1.39
144
+ 14.2 1.56 1.62 1.23
145
+ 14.3 1.82 1.56 1.31
146
+ 14.4 1.7 1.62 1.26
147
+ 14.5 1.48 1.88 1.34
148
+ 14.6 1.62 1.85 1.48
149
+ 14.7 1.75 1.45 1.48
150
+ 14.8 1.64 1.78 1.32
151
+ 14.9 1.78 1.79 1.38
152
+ 15.0 1.8 1.68 1.43
153
+ 15.1 1.82 1.8 1.36
154
+ 15.2 1.75 1.9 1.35
155
+ 15.3 1.66 1.65 1.37
156
+ 15.4 1.62 1.58 1.28
157
+ 15.5 1.68 1.54 1.14
158
+ 15.6 1.46 1.44 1.38
159
+ 15.7 1.5 1.73 1.43
160
+ 15.8 1.4 1.58 1.28
161
+ 15.9 1.6 1.6 1.37
162
+ 16.0 1.56 1.62 1.58
163
+ 16.1 1.57 1.6 1.48
164
+ 16.2 1.55 1.67 1.33
165
+ 16.3 1.46 1.78 1.46
166
+ 16.4 1.39 1.67 1.4
167
+ 16.5 1.66 1.65 1.39
168
+ 16.6 1.47 1.68 1.31
169
+ 16.7 1.44 1.72 1.33
170
+ 16.8 1.44 1.67 1.25
171
+ 16.9 1.4 1.81 1.3
172
+ 17.0 1.32 1.77 1.31
173
+ 17.1 1.33 1.5 1.38
174
+ 17.2 1.33 1.6 1.27
175
+ 17.3 1.42 1.66 1.27
176
+ 17.4 1.39 1.47 1.33
177
+ 17.5 1.51 1.63 1.38
178
+ 17.6 1.7 1.55 1.44
179
+ 17.7 1.53 1.7 1.42
180
+ 17.8 1.33 1.44 1.76
181
+ 17.9 1.6 1.86 1.4
182
+ 18.0 1.4 1.78 1.41
183
+ 18.1 1.38 1.61 1.38
184
+ 18.2 1.56 1.72 1.56
185
+ 18.3 1.62 1.5 1.34
186
+ 18.4 1.33 1.47 1.32
187
+ 18.5 1.48 1.6 1.44
188
+ 18.6 1.29 1.62 1.41
189
+ 18.7 1.44 1.75 1.35
190
+ 18.8 1.51 1.7 1.39
191
+ 18.9 1.58 1.43 1.46
192
+ 19.0 1.6 1.51 1.47
193
+ 19.1 1.66 1.54 1.61
194
+ 19.2 1.62 1.55 1.53
195
+ 19.3 1.62 1.68 1.47
196
+ 19.4 1.45 1.62 1.55
197
+ 19.5 1.58 1.65 1.54
198
+ 19.6 1.36 1.45 1.65
199
+ 19.7 1.55 1.63 1.39
200
+ 19.8 1.41 1.71 1.39
201
+ 19.9 1.51 1.55 1.47
202
+ 20.0 1.53 1.6 1.34
203
+ 20.1 1.35 1.38 1.38
204
+ 20.2 1.19 1.51 1.41
205
+ 20.3 1.24 1.43 1.49
206
+ 20.4 1.42 1.59 1.49
207
+ 20.5 1.37 1.57 1.57
208
+ 20.6 1.24 1.6 1.62
209
+ 20.7 1.29 1.58 1.51
210
+ 20.8 1.27 1.56 1.52
211
+ 20.9 1.2 1.42 1.54
212
+ 21.0 1.35 1.62 1.46
213
+ 21.1 1.22 1.51 1.55
214
+ 21.2 1.27 1.49 1.53
215
+ 21.3 1.24 1.46 1.51
216
+ 21.4 1.38 1.48 1.6
217
+ 21.5 1.63 1.52 1.48
218
+ 21.6 1.38 1.5 1.51
219
+ 21.7 1.33 1.5 1.43
220
+ 21.8 1.48 1.59 1.41
221
+ 21.9 1.56 1.87 1.48
222
+ 22.0 1.44 1.71 1.6
223
+ 22.1 1.34 1.51 1.51
224
+ 22.2 1.51 1.62 1.49
225
+ 22.3 1.23 1.36 1.36
226
+ 22.4 1.24 1.65 1.47
227
+ 22.5 1.29 1.56 1.52
228
+ 22.6 1.45 1.57 1.45
229
+ 22.7 1.46 1.34 1.61
230
+ 22.8 1.28 1.52 1.57
231
+ 22.9 1.32 1.56 1.48
232
+ 23.0 1.23 1.59 1.44
233
+ 23.1 1.35 1.29 1.43
234
+ 23.2 1.48 1.52 1.52
235
+ 23.3 1.24 1.67 1.37
236
+ 23.4 1.35 1.38 1.42
237
+ 23.5 1.41 1.34 1.6
238
+ 23.6 1.42 1.51 1.36
239
+ 23.7 1.39 1.38 1.38
240
+ 23.8 1.39 1.5 1.48
241
+ 23.9 1.56 1.53 1.42
242
+ 24.0 1.41 1.56 1.47
243
+ 24.1 1.47 1.68 1.45
244
+ 24.2 1.37 1.39 1.52
245
+ 24.3 1.31 1.62 1.59
246
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247
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