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  1. .gitattributes +256 -0
  2. atlas_1000_analysis/1c52_A/1c52_A_R1.tpr +3 -0
  3. atlas_1000_analysis/1c52_A/1c52_A_R1.xtc +3 -0
  4. atlas_1000_analysis/1c52_A/1c52_A_R2.tpr +3 -0
  5. atlas_1000_analysis/1c52_A/1c52_A_R2.xtc +3 -0
  6. atlas_1000_analysis/1c52_A/1c52_A_R3.tpr +3 -0
  7. atlas_1000_analysis/1c52_A/1c52_A_R3.xtc +3 -0
  8. atlas_1000_analysis/1coj_A/1coj_A.pdb +0 -0
  9. atlas_1000_analysis/1coj_A/1coj_A_Bfactor.tsv +213 -0
  10. atlas_1000_analysis/1coj_A/1coj_A_Neq.tsv +213 -0
  11. atlas_1000_analysis/1coj_A/1coj_A_RMSD.tsv +1002 -0
  12. atlas_1000_analysis/1coj_A/1coj_A_RMSF.tsv +213 -0
  13. atlas_1000_analysis/1coj_A/1coj_A_contacts.tsv +213 -0
  14. atlas_1000_analysis/1coj_A/1coj_A_corresp.tsv +213 -0
  15. atlas_1000_analysis/1coj_A/1coj_A_gyrate.tsv +1001 -0
  16. atlas_1000_analysis/1coj_A/1coj_A_pLDDT.tsv +213 -0
  17. atlas_1000_analysis/1coj_A/README.txt +40 -0
  18. atlas_1000_analysis/1coj_A/extract.done +1 -0
  19. atlas_1000_analysis/1d4t_A/1d4t_A.pdb +0 -0
  20. atlas_1000_analysis/1d4t_A/1d4t_A_Bfactor.tsv +105 -0
  21. atlas_1000_analysis/1d4t_A/1d4t_A_Neq.tsv +105 -0
  22. atlas_1000_analysis/1d4t_A/1d4t_A_RMSD.tsv +1002 -0
  23. atlas_1000_analysis/1d4t_A/1d4t_A_RMSF.tsv +105 -0
  24. atlas_1000_analysis/1d4t_A/1d4t_A_contacts.tsv +105 -0
  25. atlas_1000_analysis/1d4t_A/1d4t_A_corresp.tsv +105 -0
  26. atlas_1000_analysis/1d4t_A/1d4t_A_gyrate.tsv +1001 -0
  27. atlas_1000_analysis/1d4t_A/1d4t_A_pLDDT.tsv +105 -0
  28. atlas_1000_analysis/1d4t_A/README.txt +40 -0
  29. atlas_1000_analysis/1d4t_A/extract.done +1 -0
  30. atlas_1000_analysis/1esw_A/1esw_A_R1.tpr +3 -0
  31. atlas_1000_analysis/1esw_A/1esw_A_R1.xtc +3 -0
  32. atlas_1000_analysis/1esw_A/1esw_A_R2.tpr +3 -0
  33. atlas_1000_analysis/1esw_A/1esw_A_R2.xtc +3 -0
  34. atlas_1000_analysis/1esw_A/1esw_A_R3.tpr +3 -0
  35. atlas_1000_analysis/1esw_A/1esw_A_R3.xtc +3 -0
  36. atlas_1000_analysis/1fcz_A/1fcz_A_R1.tpr +3 -0
  37. atlas_1000_analysis/1fcz_A/1fcz_A_R1.xtc +3 -0
  38. atlas_1000_analysis/1fcz_A/1fcz_A_R2.tpr +3 -0
  39. atlas_1000_analysis/1fcz_A/1fcz_A_R2.xtc +3 -0
  40. atlas_1000_analysis/1fcz_A/1fcz_A_R3.tpr +3 -0
  41. atlas_1000_analysis/1fcz_A/1fcz_A_R3.xtc +3 -0
  42. atlas_1000_analysis/1h2e_A/1h2e_A_R1.tpr +3 -0
  43. atlas_1000_analysis/1h2e_A/1h2e_A_R1.xtc +3 -0
  44. atlas_1000_analysis/1h2e_A/1h2e_A_R2.tpr +3 -0
  45. atlas_1000_analysis/1h2e_A/1h2e_A_R2.xtc +3 -0
  46. atlas_1000_analysis/1h2e_A/1h2e_A_R3.tpr +3 -0
  47. atlas_1000_analysis/1h2e_A/1h2e_A_R3.xtc +3 -0
  48. atlas_1000_analysis/1ig3_A/1ig3_A_R1.tpr +3 -0
  49. atlas_1000_analysis/1ig3_A/1ig3_A_R1.xtc +3 -0
  50. atlas_1000_analysis/1ig3_A/1ig3_A_R2.tpr +3 -0
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+ 8.66
151
+ 8.67
152
+ 8.29
153
+ 8.58
154
+ 9.51
155
+ 10.24
156
+ 11.96
157
+ 11.52
158
+ 9.49
159
+ 11.63
160
+ 10.33
161
+ 10.46
162
+ 10.56
163
+ 10.03
164
+ 9.86
165
+ 10.35
166
+ 9.89
167
+ 13.34
168
+ 12.97
169
+ 11.01
170
+ 11.71
171
+ 11.82
172
+ 14.15
173
+ 12.83
174
+ 14.99
175
+ 14.81
176
+ 14.93
177
+ 17.25
178
+ 13.87
179
+ 14.42
180
+ 12.65
181
+ 11.06
182
+ 12.17
183
+ 13.55
184
+ 12.95
185
+ 12.99
186
+ 16.98
187
+ 19.08
188
+ 14.85
189
+ 14.44
190
+ 13.47
191
+ 16.3
192
+ 17.85
193
+ 16.27
194
+ 15.29
195
+ 14.96
196
+ 16.93
197
+ 13.96
198
+ 16.11
199
+ 20.04
200
+ 14.95
201
+ 15.15
202
+ 18.01
203
+ 19.09
204
+ 17.67
205
+ 16.84
206
+ 23.15
207
+ 18.83
208
+ 19.6
209
+ 24.64
210
+ 25.69
211
+ 18.37
212
+ 21.89
213
+ 35.17
atlas_1000_analysis/1coj_A/1coj_A_Neq.tsv ADDED
@@ -0,0 +1,213 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ G 1.0 1.0 1.0
3
+ V 1.0 1.0 1.0
4
+ H 1.311 1.322 1.666
5
+ K 1.052 1.001 1.272
6
+ L 1.02 1.021 1.075
7
+ E 1.013 1.014 1.023
8
+ P 1.046 1.029 1.015
9
+ K 1.021 1.011 1.004
10
+ D 1.382 1.251 1.482
11
+ H 1.035 1.158 1.053
12
+ L 2.423 2.403 2.134
13
+ K 2.984 4.002 4.235
14
+ P 1.123 1.657 1.224
15
+ Q 1.0 1.406 1.123
16
+ N 1.0 1.819 1.317
17
+ L 1.911 2.037 1.968
18
+ E 1.0 1.0 1.0
19
+ G 1.015 1.004 1.013
20
+ I 1.0 1.0 1.0
21
+ S 1.024 1.05 1.423
22
+ N 1.0 1.0 1.042
23
+ E 1.0 1.0 1.034
24
+ Q 1.0 1.0 1.027
25
+ I 1.0 1.0 1.0
26
+ E 1.0 1.0 1.0
27
+ P 1.0 1.0 1.0
28
+ H 1.0 1.0 1.0
29
+ F 1.001 1.0 1.0
30
+ E 1.0 1.0 1.0
31
+ A 1.0 1.0 1.0
32
+ H 1.002 1.0 1.0
33
+ Y 1.047 1.0 1.0
34
+ K 1.0 1.0 1.0
35
+ G 1.0 1.0 1.0
36
+ Y 1.0 1.0 1.0
37
+ V 1.0 1.0 1.0
38
+ A 1.0 1.0 1.0
39
+ K 1.0 1.0 1.0
40
+ Y 1.0 1.0 1.0
41
+ N 1.0 1.0 1.0
42
+ E 1.0 1.0 1.0
43
+ I 1.0 1.0 1.0
44
+ Q 1.0 1.0 1.0
45
+ E 1.0 1.0 1.0
46
+ K 1.001 1.0 1.0
47
+ L 1.285 1.0 1.057
48
+ A 2.989 2.585 3.153
49
+ D 1.931 2.237 3.896
50
+ Q 2.941 1.399 3.334
51
+ N 3.732 2.166 5.105
52
+ F 4.481 4.063 6.086
53
+ A 4.574 4.291 5.607
54
+ D 3.068 3.796 4.225
55
+ R 1.305 2.306 1.608
56
+ S 1.875 4.441 1.138
57
+ K 5.212 6.455 5.67
58
+ A 1.747 3.044 1.534
59
+ N 2.1 2.583 1.83
60
+ Q 2.264 2.227 1.284
61
+ N 2.827 2.238 2.014
62
+ Y 1.592 6.14 2.064
63
+ S 1.489 3.752 2.038
64
+ E 1.0 1.659 1.041
65
+ Y 1.0 1.546 1.003
66
+ R 1.0 1.0 1.0
67
+ E 1.0 1.0 1.0
68
+ L 1.0 1.0 1.0
69
+ K 1.0 1.0 1.0
70
+ V 1.0 1.0 1.0
71
+ E 1.0 1.0 1.0
72
+ E 1.0 1.0 1.0
73
+ T 1.0 1.0 1.0
74
+ F 1.0 1.0 1.0
75
+ N 1.0 1.0 1.0
76
+ Y 1.0 1.0 1.0
77
+ M 1.0 1.0 1.0
78
+ G 1.0 1.0 1.0
79
+ V 1.0 1.0 1.0
80
+ V 1.0 1.0 1.0
81
+ L 1.0 1.0 1.0
82
+ H 1.0 1.0 1.0
83
+ E 1.0 1.0 1.0
84
+ L 1.0 1.0 1.0
85
+ Y 1.0 1.0 1.0
86
+ F 1.001 1.001 1.0
87
+ G 1.004 1.004 1.001
88
+ M 1.807 2.18 2.158
89
+ L 1.152 1.081 1.074
90
+ T 1.752 1.948 2.018
91
+ P 1.038 1.053 1.056
92
+ G 1.0 1.0 1.001
93
+ G 1.012 1.021 1.028
94
+ K 1.064 1.065 1.073
95
+ G 1.002 1.006 1.013
96
+ E 1.182 1.211 1.189
97
+ P 1.001 1.0 1.0
98
+ S 1.0 1.0 1.0
99
+ E 1.0 1.0 1.0
100
+ A 1.0 1.0 1.0
101
+ L 1.0 1.0 1.0
102
+ K 1.0 1.0 1.0
103
+ K 1.0 1.0 1.0
104
+ K 1.0 1.0 1.0
105
+ I 1.0 1.0 1.0
106
+ E 1.0 1.0 1.0
107
+ E 1.0 1.0 1.0
108
+ D 1.002 1.001 1.0
109
+ I 1.966 1.851 1.934
110
+ G 1.021 1.028 1.02
111
+ G 2.028 2.039 2.012
112
+ L 1.024 1.026 1.019
113
+ D 1.0 1.0 1.0
114
+ A 1.0 1.0 1.0
115
+ C 1.0 1.0 1.0
116
+ T 1.0 1.0 1.0
117
+ N 1.0 1.0 1.0
118
+ E 1.0 1.0 1.0
119
+ L 1.0 1.0 1.0
120
+ K 1.0 1.0 1.0
121
+ A 1.0 1.0 1.0
122
+ A 1.0 1.0 1.0
123
+ A 1.0 1.004 1.001
124
+ M 1.0 1.004 1.001
125
+ A 1.264 2.914 1.652
126
+ F 2.392 3.138 2.47
127
+ R 1.91 2.606 1.715
128
+ G 2.05 1.139 1.057
129
+ W 3.145 1.8 1.647
130
+ A 1.639 1.11 1.026
131
+ I 1.0 1.001 1.0
132
+ L 1.0 1.0 1.0
133
+ G 1.0 1.0 1.0
134
+ L 1.0 1.0 1.0
135
+ D 1.0 1.0 1.0
136
+ I 1.0 1.0 1.0
137
+ F 1.999 1.969 1.986
138
+ S 1.0 1.0 1.0
139
+ G 1.0 1.0 1.0
140
+ R 1.0 1.0 1.0
141
+ L 1.026 1.102 1.049
142
+ V 1.0 1.0 1.0
143
+ V 1.007 1.053 1.032
144
+ N 1.001 1.0 1.003
145
+ G 1.001 1.0 1.0
146
+ L 1.016 1.008 1.006
147
+ D 1.024 1.003 1.009
148
+ A 2.308 1.335 1.337
149
+ H 1.238 1.165 1.211
150
+ N 1.151 1.965 2.092
151
+ V 2.315 1.001 1.674
152
+ Y 2.183 1.86 3.245
153
+ N 2.547 1.001 2.029
154
+ L 3.474 1.575 1.568
155
+ T 3.103 1.008 1.006
156
+ G 2.432 1.015 1.418
157
+ L 2.116 1.014 1.0
158
+ I 1.243 1.049 1.016
159
+ P 1.0 1.002 1.0
160
+ L 1.0 1.002 1.0
161
+ I 1.09 1.059 1.117
162
+ V 1.0 1.003 1.0
163
+ I 1.0 1.0 1.0
164
+ D 1.0 1.004 1.042
165
+ T 1.004 1.001 1.051
166
+ Y 1.006 2.036 1.019
167
+ E 1.004 2.168 1.014
168
+ H 1.0 2.16 1.001
169
+ A 1.029 2.01 1.018
170
+ Y 1.0 1.023 1.001
171
+ Y 1.0 1.051 1.0
172
+ V 1.0 1.005 1.0
173
+ D 1.002 3.282 1.0
174
+ Y 1.058 3.036 1.07
175
+ K 1.742 4.169 1.926
176
+ N 1.184 2.765 1.111
177
+ K 1.411 2.29 1.654
178
+ R 1.319 1.23 1.21
179
+ P 1.0 1.002 1.0
180
+ P 1.0 1.0 1.0
181
+ Y 1.0 1.0 1.0
182
+ I 1.0 1.0 1.0
183
+ D 1.0 1.0 1.0
184
+ A 1.0 1.0 1.0
185
+ F 1.0 1.0 1.0
186
+ F 1.0 1.0 1.0
187
+ K 1.004 1.004 1.004
188
+ N 3.217 3.089 2.989
189
+ I 1.0 1.002 1.0
190
+ N 1.0 1.0 1.0
191
+ W 1.0 1.0 1.0
192
+ D 1.0 1.0 1.0
193
+ V 1.0 1.0 1.0
194
+ V 1.0 1.0 1.0
195
+ N 1.0 1.0 1.0
196
+ E 1.0 1.0 1.0
197
+ R 1.0 1.0 1.0
198
+ F 1.0 1.0 1.0
199
+ E 1.0 1.0 1.0
200
+ K 1.0 1.0 1.0
201
+ A 1.0 1.0 1.0
202
+ M 1.0 1.0 1.0
203
+ K 1.0 1.0 1.0
204
+ A 1.0 1.0 1.0
205
+ Y 1.0 1.0 1.0
206
+ E 1.0 1.0 1.0
207
+ A 1.036 1.005 1.014
208
+ L 2.668 3.273 3.525
209
+ K 2.297 3.528 3.792
210
+ D 4.117 2.102 5.017
211
+ F 3.465 3.053 5.106
212
+ I 1.0 1.0 1.0
213
+ K 1.0 1.0 1.0
atlas_1000_analysis/1coj_A/1coj_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 1.15 1.21 1.7
4
+ 0.2 1.11 1.23 1.8
5
+ 0.3 1.2 1.31 1.5
6
+ 0.4 1.36 1.37 1.98
7
+ 0.5 1.48 1.72 1.79
8
+ 0.6 1.76 1.84 2.07
9
+ 0.7 1.75 2.04 2.23
10
+ 0.8 1.62 1.42 2.16
11
+ 0.9 1.82 1.96 2.5
12
+ 1.0 1.8 1.87 2.68
13
+ 1.1 1.89 1.97 2.87
14
+ 1.2 1.64 1.71 2.03
15
+ 1.3 1.69 1.96 2.19
16
+ 1.4 1.51 1.64 2.15
17
+ 1.5 1.58 1.89 2.04
18
+ 1.6 1.82 1.34 1.7
19
+ 1.7 1.68 1.65 1.82
20
+ 1.8 2.05 1.53 2.48
21
+ 1.9 1.82 1.52 2.66
22
+ 2.0 2.07 1.41 2.72
23
+ 2.1 1.73 1.28 2.67
24
+ 2.2 2.1 1.7 2.8
25
+ 2.3 1.87 1.89 2.09
26
+ 2.4 2.32 1.54 2.6
27
+ 2.5 2.25 1.36 2.33
28
+ 2.6 2.23 1.47 2.19
29
+ 2.7 1.94 1.45 2.76
30
+ 2.8 2.37 2.16 2.94
31
+ 2.9 2.54 1.59 2.22
32
+ 3.0 2.41 1.66 2.53
33
+ 3.1 1.93 1.62 2.39
34
+ 3.2 1.94 1.59 2.38
35
+ 3.3 2.03 1.44 2.56
36
+ 3.4 2.33 1.86 2.24
37
+ 3.5 2.37 1.71 2.11
38
+ 3.6 2.28 1.6 2.27
39
+ 3.7 2.06 1.58 2.28
40
+ 3.8 2.33 1.5 2.08
41
+ 3.9 2.47 1.7 2.22
42
+ 4.0 2.42 1.97 2.3
43
+ 4.1 2.17 2.22 1.96
44
+ 4.2 2.24 2.27 2.18
45
+ 4.3 2.83 1.71 2.32
46
+ 4.4 2.2 1.97 1.97
47
+ 4.5 2.02 1.96 2.33
48
+ 4.6 2.13 1.58 2.39
49
+ 4.7 2.1 1.58 2.47
50
+ 4.8 1.88 1.92 2.21
51
+ 4.9 2.04 2.28 2.62
52
+ 5.0 2.11 1.94 2.76
53
+ 5.1 1.75 1.78 2.98
54
+ 5.2 2.4 1.61 3.0
55
+ 5.3 2.23 1.57 2.81
56
+ 5.4 2.21 2.09 3.03
57
+ 5.5 1.95 2.01 2.29
58
+ 5.6 2.43 2.13 2.89
59
+ 5.7 1.99 2.42 2.51
60
+ 5.8 1.92 2.01 2.45
61
+ 5.9 2.29 2.41 2.49
62
+ 6.0 2.4 2.04 2.65
63
+ 6.1 2.17 1.85 2.54
64
+ 6.2 2.26 1.82 2.76
65
+ 6.3 2.1 2.02 2.8
66
+ 6.4 2.13 2.26 3.05
67
+ 6.5 2.12 2.29 2.71
68
+ 6.6 2.22 2.19 2.81
69
+ 6.7 2.29 2.31 3.16
70
+ 6.8 2.31 2.19 2.75
71
+ 6.9 2.13 2.22 2.9
72
+ 7.0 2.04 2.27 2.8
73
+ 7.1 2.33 2.15 2.64
74
+ 7.2 2.25 2.14 2.82
75
+ 7.3 2.72 2.39 2.87
76
+ 7.4 2.14 2.07 3.05
77
+ 7.5 1.94 2.04 2.81
78
+ 7.6 2.16 1.93 3.18
79
+ 7.7 2.38 2.13 2.61
80
+ 7.8 2.12 2.3 2.83
81
+ 7.9 1.78 2.45 2.34
82
+ 8.0 1.82 2.49 2.61
83
+ 8.1 2.04 2.49 2.89
84
+ 8.2 2.05 3.15 2.65
85
+ 8.3 2.27 2.65 2.61
86
+ 8.4 2.57 2.35 2.9
87
+ 8.5 2.15 2.49 3.38
88
+ 8.6 2.23 2.25 2.78
89
+ 8.7 2.4 2.66 2.91
90
+ 8.8 2.37 2.47 3.0
91
+ 8.9 2.33 2.35 2.64
92
+ 9.0 2.44 2.44 2.78
93
+ 9.1 2.6 2.21 2.85
94
+ 9.2 2.26 2.15 2.91
95
+ 9.3 2.49 2.12 2.65
96
+ 9.4 2.45 2.68 2.65
97
+ 9.5 2.42 2.32 2.4
98
+ 9.6 2.13 1.9 2.45
99
+ 9.7 2.1 2.12 2.3
100
+ 9.8 2.6 2.42 2.39
101
+ 9.9 2.65 2.57 2.41
102
+ 10.0 2.55 2.47 2.21
103
+ 10.1 2.36 2.49 2.34
104
+ 10.2 2.32 2.54 2.98
105
+ 10.3 2.46 2.41 2.38
106
+ 10.4 2.6 2.38 2.72
107
+ 10.5 2.87 2.73 2.43
108
+ 10.6 2.67 2.16 2.83
109
+ 10.7 2.32 2.31 2.61
110
+ 10.8 2.14 2.15 2.07
111
+ 10.9 2.83 2.37 2.75
112
+ 11.0 2.85 2.31 2.45
113
+ 11.1 2.51 2.19 2.8
114
+ 11.2 2.57 2.17 2.55
115
+ 11.3 2.62 2.21 2.25
116
+ 11.4 2.71 2.27 2.95
117
+ 11.5 2.64 2.13 2.96
118
+ 11.6 2.72 2.19 3.06
119
+ 11.7 2.61 2.44 2.8
120
+ 11.8 2.38 2.4 2.97
121
+ 11.9 2.73 2.2 2.69
122
+ 12.0 2.26 2.1 2.77
123
+ 12.1 2.38 2.13 3.09
124
+ 12.2 2.39 1.8 2.78
125
+ 12.3 2.44 2.21 2.9
126
+ 12.4 2.51 2.36 2.8
127
+ 12.5 2.64 2.33 2.63
128
+ 12.6 2.37 2.64 2.62
129
+ 12.7 2.37 2.18 2.6
130
+ 12.8 2.58 2.17 2.67
131
+ 12.9 2.69 1.92 2.45
132
+ 13.0 2.29 2.15 2.49
133
+ 13.1 2.58 2.41 2.46
134
+ 13.2 2.38 2.49 2.26
135
+ 13.3 2.65 2.54 2.12
136
+ 13.4 2.63 2.32 2.3
137
+ 13.5 2.6 2.26 2.67
138
+ 13.6 2.54 2.39 2.68
139
+ 13.7 2.72 2.27 3.12
140
+ 13.8 2.62 2.11 2.98
141
+ 13.9 2.9 2.16 3.09
142
+ 14.0 2.83 2.21 2.63
143
+ 14.1 2.81 2.31 2.94
144
+ 14.2 2.46 2.05 2.69
145
+ 14.3 2.56 2.09 2.92
146
+ 14.4 2.76 2.24 2.58
147
+ 14.5 2.83 1.81 2.59
148
+ 14.6 2.94 2.05 3.04
149
+ 14.7 2.52 2.11 2.59
150
+ 14.8 2.54 2.14 2.31
151
+ 14.9 2.5 1.93 2.6
152
+ 15.0 2.57 2.12 2.97
153
+ 15.1 2.55 2.22 2.98
154
+ 15.2 2.58 2.26 2.74
155
+ 15.3 2.63 2.01 3.31
156
+ 15.4 2.6 2.13 3.1
157
+ 15.5 2.53 2.25 3.08
158
+ 15.6 2.6 2.68 2.91
159
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160
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atlas_1000_analysis/1coj_A/1coj_A_RMSF.tsv ADDED
@@ -0,0 +1,213 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ G 3.86 3.45 4.94
3
+ V 2.46 2.29 3.37
4
+ H 1.9 1.86 2.5
5
+ K 1.42 1.34 1.75
6
+ L 1.07 1.06 1.28
7
+ E 1.11 1.07 1.2
8
+ P 0.97 0.98 0.98
9
+ K 1.02 1.1 1.07
10
+ D 1.49 1.69 1.66
11
+ H 1.0 1.21 1.26
12
+ L 0.74 0.84 0.83
13
+ K 0.67 0.9 0.88
14
+ P 0.65 1.31 1.09
15
+ Q 0.66 1.05 0.86
16
+ N 0.66 0.85 0.8
17
+ L 0.59 0.67 0.71
18
+ E 0.7 0.87 0.85
19
+ G 0.82 1.14 0.97
20
+ I 0.71 1.05 0.94
21
+ S 0.74 1.12 0.96
22
+ N 0.72 1.17 1.04
23
+ E 0.85 1.01 1.01
24
+ Q 0.78 1.08 1.59
25
+ I 0.72 1.28 1.04
26
+ E 0.95 1.28 1.04
27
+ P 0.92 1.07 1.27
28
+ H 0.88 1.18 1.19
29
+ F 0.79 1.38 0.85
30
+ E 0.97 1.29 1.05
31
+ A 1.17 1.03 1.13
32
+ H 0.88 0.8 0.91
33
+ Y 0.71 0.71 0.76
34
+ K 0.85 0.82 0.89
35
+ G 0.93 0.84 1.0
36
+ Y 0.76 0.67 0.82
37
+ V 0.77 0.72 0.87
38
+ A 0.95 0.87 1.08
39
+ K 0.93 0.83 1.04
40
+ Y 0.8 0.74 0.96
41
+ N 0.94 0.9 1.18
42
+ E 1.05 0.99 1.29
43
+ I 0.94 0.88 1.17
44
+ Q 0.99 0.99 1.34
45
+ E 1.16 1.2 1.58
46
+ K 1.13 1.17 1.47
47
+ L 1.14 1.17 1.48
48
+ A 1.42 1.48 1.85
49
+ D 1.8 1.7 2.03
50
+ Q 3.06 2.27 3.35
51
+ N 3.66 2.78 3.84
52
+ F 3.95 2.97 4.7
53
+ A 4.06 3.98 5.63
54
+ D 4.35 3.56 5.49
55
+ R 4.48 3.65 5.04
56
+ S 5.36 4.19 6.57
57
+ K 5.4 4.27 6.28
58
+ A 5.16 4.79 4.55
59
+ N 4.75 4.03 4.21
60
+ Q 5.08 3.87 4.19
61
+ N 4.56 4.19 3.93
62
+ Y 2.81 3.43 2.92
63
+ S 2.07 2.09 2.19
64
+ E 1.75 1.49 1.65
65
+ Y 1.51 1.25 1.55
66
+ R 1.57 1.35 1.55
67
+ E 1.51 1.29 1.37
68
+ L 1.18 1.02 1.15
69
+ K 1.13 0.96 1.22
70
+ V 1.2 1.01 1.2
71
+ E 1.01 0.9 1.02
72
+ E 0.88 0.82 0.99
73
+ T 0.94 0.83 1.05
74
+ F 0.9 0.77 0.98
75
+ N 0.76 0.69 0.85
76
+ Y 0.74 0.68 0.85
77
+ M 0.77 0.68 0.87
78
+ G 0.72 0.67 0.85
79
+ V 0.67 0.6 0.74
80
+ V 0.71 0.64 0.78
81
+ L 0.63 0.65 0.74
82
+ H 0.57 0.63 0.68
83
+ E 0.63 0.64 0.7
84
+ L 0.59 0.68 0.73
85
+ Y 0.49 0.62 0.67
86
+ F 0.52 0.59 0.66
87
+ G 0.63 0.69 0.74
88
+ M 0.59 0.76 0.7
89
+ L 0.57 0.71 0.64
90
+ T 0.59 0.69 0.69
91
+ P 0.67 0.74 0.78
92
+ G 0.76 0.79 0.84
93
+ G 0.66 0.69 0.74
94
+ K 0.75 0.77 0.87
95
+ G 0.91 0.94 0.98
96
+ E 0.94 0.91 0.98
97
+ P 0.83 0.8 0.88
98
+ S 0.92 0.89 0.98
99
+ E 1.04 1.01 1.14
100
+ A 0.92 0.9 1.04
101
+ L 0.74 0.71 0.82
102
+ K 0.86 0.82 0.94
103
+ K 0.9 0.88 1.02
104
+ K 0.77 0.78 0.9
105
+ I 0.71 0.78 0.82
106
+ E 0.86 0.97 0.98
107
+ E 0.89 1.01 1.05
108
+ D 0.77 0.89 0.94
109
+ I 0.78 0.95 0.92
110
+ G 0.94 1.14 1.07
111
+ G 0.91 1.1 1.04
112
+ L 0.89 1.06 0.96
113
+ D 0.91 1.1 0.97
114
+ A 0.8 1.0 0.9
115
+ C 0.71 0.9 0.8
116
+ T 0.71 0.94 0.76
117
+ N 0.75 0.93 0.79
118
+ E 0.68 0.88 0.75
119
+ L 0.62 0.86 0.67
120
+ K 0.71 0.92 0.74
121
+ A 0.81 0.94 0.81
122
+ A 0.75 0.9 0.78
123
+ A 0.76 0.89 0.78
124
+ M 0.95 1.04 0.92
125
+ A 1.02 1.11 1.02
126
+ F 1.07 1.11 1.0
127
+ R 1.17 1.2 1.07
128
+ G 0.93 0.83 0.93
129
+ W 0.67 0.65 0.73
130
+ A 0.58 0.57 0.61
131
+ I 0.54 0.58 0.6
132
+ L 0.48 0.58 0.54
133
+ G 0.6 0.68 0.69
134
+ L 0.65 0.7 0.79
135
+ D 0.86 0.87 0.99
136
+ I 1.11 1.03 1.29
137
+ F 1.36 1.26 1.42
138
+ S 1.32 1.32 1.42
139
+ G 1.01 1.06 1.22
140
+ R 0.8 0.86 0.95
141
+ L 0.65 0.7 0.75
142
+ V 0.72 0.73 0.77
143
+ V 0.61 0.69 0.68
144
+ N 0.8 0.82 0.9
145
+ G 0.94 0.94 0.92
146
+ L 1.03 0.8 0.94
147
+ D 1.15 0.9 1.04
148
+ A 1.2 0.82 1.09
149
+ H 1.22 0.74 1.13
150
+ N 1.41 1.01 1.56
151
+ V 1.8 1.09 1.51
152
+ Y 2.52 1.41 1.83
153
+ N 3.06 1.1 2.03
154
+ L 2.35 1.15 1.98
155
+ T 2.54 1.37 1.9
156
+ G 1.29 1.15 1.37
157
+ L 0.94 0.92 1.13
158
+ I 0.8 0.81 0.88
159
+ P 0.66 0.7 0.74
160
+ L 0.55 0.68 0.65
161
+ I 0.46 0.6 0.55
162
+ V 0.5 0.6 0.59
163
+ I 0.49 0.6 0.62
164
+ D 0.55 0.79 0.76
165
+ T 0.68 0.86 0.78
166
+ Y 0.78 1.44 0.98
167
+ E 0.89 1.82 1.11
168
+ H 0.92 1.89 1.41
169
+ A 0.8 2.0 1.31
170
+ Y 0.75 1.38 1.11
171
+ Y 0.87 1.62 1.23
172
+ V 0.94 1.74 1.33
173
+ D 0.89 1.66 1.14
174
+ Y 0.89 1.62 1.18
175
+ K 0.97 2.83 1.33
176
+ N 1.04 3.64 1.31
177
+ K 0.96 1.88 1.16
178
+ R 0.81 1.37 0.94
179
+ P 0.86 1.27 0.98
180
+ P 0.82 1.36 1.02
181
+ Y 0.64 1.09 0.86
182
+ I 0.6 0.88 0.75
183
+ D 0.65 0.99 0.82
184
+ A 0.58 0.88 0.78
185
+ F 0.5 0.66 0.63
186
+ F 0.62 0.72 0.63
187
+ K 0.66 0.8 0.73
188
+ N 0.52 0.57 0.6
189
+ I 0.52 0.6 0.59
190
+ N 0.55 0.65 0.65
191
+ W 0.62 0.66 0.67
192
+ D 0.82 0.83 0.84
193
+ V 0.81 0.86 0.81
194
+ V 0.64 0.67 0.68
195
+ N 0.74 0.7 0.79
196
+ E 0.92 0.89 0.94
197
+ R 0.84 0.81 0.87
198
+ F 0.72 0.67 0.8
199
+ E 0.96 0.88 1.02
200
+ K 1.08 0.98 1.13
201
+ A 0.91 0.83 1.01
202
+ M 0.96 0.86 1.08
203
+ K 1.23 1.08 1.32
204
+ A 1.23 1.07 1.37
205
+ Y 1.1 0.98 1.31
206
+ E 1.36 1.18 1.49
207
+ A 1.61 1.37 1.74
208
+ L 1.66 1.44 1.82
209
+ K 1.91 1.71 2.09
210
+ D 2.91 2.84 3.03
211
+ F 4.8 3.97 4.64
212
+ I 6.58 6.2 6.64
213
+ K 7.18 7.72 8.61
atlas_1000_analysis/1coj_A/1coj_A_contacts.tsv ADDED
@@ -0,0 +1,213 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ G - - - - - - - -
3
+ V 0 0 0 0 - - - -
4
+ H 0 0 0 0 - - - -
5
+ K 0 0 0 0 - - - -
6
+ L 0 0 0 0 - - - -
7
+ E 0 0 0 0 - - - -
8
+ P 0 0 0 0 - - - -
9
+ K 0 0 0 0 - - - -
10
+ D 0 0 0 0 - - - -
11
+ H 0 0 0 0 - - - -
12
+ L 0 0 0 0 - - - -
13
+ K 0 0 0 0 - - - -
14
+ P 0 0 0 0 - - - -
15
+ Q 0 0 0 0 - - - -
16
+ N 0 0 0 0 - - - -
17
+ L 0 0 0 0 - - - -
18
+ E 0 0 0 0 - - - -
19
+ G 0 0 0 0 - - - -
20
+ I 0 0 0 0 - - - -
21
+ S 0 0 0 0 - - - -
22
+ N 0 0 0 0 - - - -
23
+ E 0 0 0 0 - - - -
24
+ Q 0 0 0 0 - - - -
25
+ I 0 0 0 0 - - - -
26
+ E 0 0 0 0 - - - -
27
+ P 0 0 0 0 - - - -
28
+ H 0 0 0 0 - - - -
29
+ F 0 0 0 0 - - - -
30
+ E 0 0 0 0 - - - -
31
+ A 0 0 0 0 - - - -
32
+ H 0 0 0 0 - - - -
33
+ Y 0 0 0 0 - - - -
34
+ K 0 0 0 0 - - - -
35
+ G 0 0 0 0 - - - -
36
+ Y 0 0 0 0 - - - -
37
+ V 0 0 0 0 - - - -
38
+ A 0 0 0 0 - - - -
39
+ K 0 0 0 0 - - - -
40
+ Y 0 0 0 0 - - - -
41
+ N 0 0 0 0 - - - -
42
+ E 0 0 0 0 - - - -
43
+ I 0 0 0 0 - - - -
44
+ Q 0 0 0 0 - - - -
45
+ E 0 0 0 0 - - - -
46
+ K 0 0 0 0 - - - -
47
+ L 0 0 0 0 - - - -
48
+ A 0 0 0 0 - - - -
49
+ D 0 0 0 0 - - - -
50
+ Q 0 0 0 0 - - - -
51
+ N 0 0 0 0 - - - -
52
+ F 0 0 0 0 - - - -
53
+ A 0 0 0 0 - - - -
54
+ D 0 0 0 0 - - - -
55
+ R 0 0 0 0 - - - -
56
+ S 0 0 0 0 - - - -
57
+ K 0 0 0 0 - - - -
58
+ A 0 0 0 0 - - - -
59
+ N 0 0 0 0 - - - -
60
+ Q 0 0 0 0 - - - -
61
+ N 0 0 0 0 - - - -
62
+ Y 0 0 0 0 - - - -
63
+ S 0 0 0 0 - - - -
64
+ E 0 0 0 0 - - - -
65
+ Y 0 0 0 0 - - - -
66
+ R 0 0 0 0 - - - -
67
+ E 0 0 0 0 - - - -
68
+ L 0 0 0 0 - - - -
69
+ K 0 0 0 0 - - - -
70
+ V 0 0 0 0 - - - -
71
+ E 0 0 0 0 - - - -
72
+ E 0 0 0 0 - - - -
73
+ T 0 0 0 0 - - - -
74
+ F 0 0 0 0 - - - -
75
+ N 0 0 0 0 - - - -
76
+ Y 0 0 0 0 - - - -
77
+ M 0 0 0 0 - - - -
78
+ G 0 0 0 0 - - - -
79
+ V 0 0 0 0 - - - -
80
+ V 0 0 0 0 - - - -
81
+ L 0 0 0 0 - - - -
82
+ H 0 0 0 0 - - - -
83
+ E 0 0 0 0 - - - -
84
+ L 0 0 0 0 - - - -
85
+ Y 0 0 0 0 - - - -
86
+ F 0 0 0 0 - - - -
87
+ G 0 0 0 0 - - - -
88
+ M 0 0 0 0 - - - -
89
+ L 0 0 0 0 - - - -
90
+ T 0 0 0 0 - - - -
91
+ P 0 0 0 0 - - - -
92
+ G 0 0 0 0 - - - -
93
+ G 0 0 0 0 - - - -
94
+ K 0 0 0 0 - - - -
95
+ G 0 0 0 0 - - - -
96
+ E 0 0 0 0 - - - -
97
+ P 0 0 0 0 - - - -
98
+ S 0 0 0 0 - - - -
99
+ E 0 0 0 0 - - - -
100
+ A 0 0 0 0 - - - -
101
+ L 0 0 0 0 - - - -
102
+ K 0 0 0 0 - - - -
103
+ K 0 0 0 0 - - - -
104
+ K 0 0 0 0 - - - -
105
+ I 0 0 0 0 - - - -
106
+ E 0 0 0 0 - - - -
107
+ E 0 0 0 0 - - - -
108
+ D 0 0 0 0 - - - -
109
+ I 0 0 0 0 - - - -
110
+ G 0 0 0 0 - - - -
111
+ G 0 0 0 0 - - - -
112
+ L 0 0 0 0 - - - -
113
+ D 0 0 0 0 - - - -
114
+ A 0 0 0 0 - - - -
115
+ C 0 0 0 0 - - - -
116
+ T 0 0 0 0 - - - -
117
+ N 0 0 0 0 - - - -
118
+ E 0 0 0 0 - - - -
119
+ L 0 0 0 0 - - - -
120
+ K 0 0 0 0 - - - -
121
+ A 0 0 0 0 - - - -
122
+ A 0 0 0 0 - - - -
123
+ A 0 0 0 0 - - - -
124
+ M 0 0 0 0 - - - -
125
+ A 0 0 0 0 - - - -
126
+ F 0 0 0 0 - - - -
127
+ R 0 0 0 0 - - - -
128
+ G 0 0 0 0 - - - -
129
+ W 0 0 0 0 - - - -
130
+ A 0 0 0 0 - - - -
131
+ I 0 0 0 0 - - - -
132
+ L 0 0 0 0 - - - -
133
+ G 0 0 0 0 - - - -
134
+ L 0 0 0 0 - - - -
135
+ D 0 0 0 0 - - - -
136
+ I 0 0 0 0 - - - -
137
+ F 0 0 0 0 - - - -
138
+ S 0 0 0 0 - - - -
139
+ G 0 0 0 0 - - - -
140
+ R 0 0 0 0 - - - -
141
+ L 0 0 0 0 - - - -
142
+ V 0 0 0 0 - - - -
143
+ V 0 0 0 0 - - - -
144
+ N 0 0 0 0 - - - -
145
+ G 0 0 0 0 - - - -
146
+ L 0 0 0 0 - - - -
147
+ D 0 0 0 0 - - - -
148
+ A 0 0 0 0 - - - -
149
+ H 0 0 0 0 - - - -
150
+ N 0 0 0 0 - - - -
151
+ V 0 0 0 0 - - - -
152
+ Y 0 0 0 0 - - - -
153
+ N 0 0 0 0 - - - -
154
+ L 0 0 0 0 - - - -
155
+ T 0 0 0 0 - - - -
156
+ G 0 0 0 0 - - - -
157
+ L 0 0 0 0 - - - -
158
+ I 0 0 0 0 - - - -
159
+ P 0 0 0 0 - - - -
160
+ L 0 0 0 0 - - - -
161
+ I 0 0 0 0 - - - -
162
+ V 0 0 0 0 - - - -
163
+ I 0 0 0 0 - - - -
164
+ D 0 0 1 0 - - A:FE,213 -
165
+ T 0 0 0 0 - - - -
166
+ Y 0 0 1 0 - - A:FE,213 -
167
+ E 0 0 0 0 - - - -
168
+ H 0 0 0 0 - - - -
169
+ A 0 0 1 0 - - A:FE,213 -
170
+ Y 0 0 0 0 - - - -
171
+ Y 0 0 0 0 - - - -
172
+ V 0 0 0 0 - - - -
173
+ D 0 0 0 0 - - - -
174
+ Y 0 0 0 0 - - - -
175
+ K 0 0 0 0 - - - -
176
+ N 0 0 0 0 - - - -
177
+ K 0 0 0 0 - - - -
178
+ R 0 0 0 0 - - - -
179
+ P 0 0 0 0 - - - -
180
+ P 0 0 0 0 - - - -
181
+ Y 0 0 0 0 - - - -
182
+ I 0 0 0 0 - - - -
183
+ D 0 0 0 0 - - - -
184
+ A 0 0 0 0 - - - -
185
+ F 0 0 0 0 - - - -
186
+ F 0 0 0 0 - - - -
187
+ K 0 0 0 0 - - - -
188
+ N 0 0 0 0 - - - -
189
+ I 0 0 0 0 - - - -
190
+ N 0 0 0 0 - - - -
191
+ W 0 0 0 0 - - - -
192
+ D 0 0 0 0 - - - -
193
+ V 0 0 0 0 - - - -
194
+ V 0 0 0 0 - - - -
195
+ N 0 0 0 0 - - - -
196
+ E 0 0 0 0 - - - -
197
+ R 0 0 0 0 - - - -
198
+ F 0 0 0 0 - - - -
199
+ E 0 0 0 0 - - - -
200
+ K 0 0 0 0 - - - -
201
+ A 0 0 0 0 - - - -
202
+ M 0 0 0 0 - - - -
203
+ K 0 0 0 0 - - - -
204
+ A 0 0 0 0 - - - -
205
+ Y 0 0 0 0 - - - -
206
+ E 0 0 0 0 - - - -
207
+ A 0 0 0 0 - - - -
208
+ L 0 0 0 0 - - - -
209
+ K 0 0 0 0 - - - -
210
+ D 0 0 0 0 - - - -
211
+ F 0 0 0 0 - - - -
212
+ I 0 0 0 0 - - - -
213
+ K 0 0 0 0 - - - -
atlas_1000_analysis/1coj_A/1coj_A_corresp.tsv ADDED
@@ -0,0 +1,213 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ G - 1 1 1 1 0 0 0 0
3
+ V V 2 2 2 0 0 0 0 0
4
+ H H 3 3 3 0 0 0 0 0
5
+ K K 4 4 4 0 0 0 0 0
6
+ L L 5 5 5 0 0 0 0 0
7
+ E E 6 6 6 0 0 0 0 0
8
+ P P 7 7 7 0 0 0 0 0
9
+ K K 8 8 8 0 0 0 0 0
10
+ D D 9 9 9 0 0 0 0 0
11
+ H H 10 10 10 0 0 0 0 0
12
+ L L 11 11 11 0 0 0 0 0
13
+ K K 12 12 12 0 0 0 0 0
14
+ P P 13 13 13 0 0 0 0 0
15
+ Q Q 14 14 14 0 0 0 0 0
16
+ N N 15 15 15 0 0 0 0 0
17
+ L L 16 16 16 0 0 0 0 0
18
+ E E 17 17 17 0 0 0 0 0
19
+ G G 18 18 18 0 0 0 0 0
20
+ I I 19 19 19 0 0 0 0 0
21
+ S S 20 20 20 0 0 0 0 0
22
+ N N 21 21 21 0 0 0 0 0
23
+ E E 22 22 22 0 0 0 0 0
24
+ Q Q 23 23 23 0 0 0 0 0
25
+ I I 24 24 24 0 0 0 0 0
26
+ E E 25 25 25 0 0 0 0 0
27
+ P P 26 26 26 0 0 0 0 0
28
+ H H 27 27 27 0 0 0 0 0
29
+ F F 28 28 28 0 0 0 0 0
30
+ E E 29 29 29 0 0 0 0 0
31
+ A A 30 30 30 0 0 0 0 0
32
+ H H 31 31 31 0 0 0 0 0
33
+ Y Y 32 32 32 0 0 0 0 0
34
+ K K 33 33 33 0 0 0 0 0
35
+ G G 34 34 34 0 0 0 0 0
36
+ Y Y 35 35 35 0 0 0 0 0
37
+ V V 36 36 36 0 0 0 0 0
38
+ A A 37 37 37 0 0 0 0 0
39
+ K K 38 38 38 0 0 0 0 0
40
+ Y Y 39 39 39 0 0 0 0 0
41
+ N N 40 40 40 0 0 0 0 0
42
+ E E 41 41 41 0 0 0 0 0
43
+ I I 42 42 42 0 0 0 0 0
44
+ Q Q 43 43 43 0 0 0 0 0
45
+ E E 44 44 44 0 0 0 0 0
46
+ K K 45 45 45 0 0 0 0 0
47
+ L L 46 46 46 0 0 0 0 0
48
+ A A 47 47 47 0 0 0 0 0
49
+ D D 48 48 48 0 0 0 0 0
50
+ Q Q 49 49 49 0 0 0 0 0
51
+ N N 50 50 50 0 0 0 0 0
52
+ F F 51 51 51 0 0 0 0 0
53
+ A A 52 52 52 0 0 0 0 0
54
+ D D 53 53 53 0 0 0 0 0
55
+ R R 54 54 54 0 0 0 0 0
56
+ S S 55 55 55 0 0 0 0 0
57
+ K K 56 56 56 0 0 0 0 0
58
+ A A 57 57 57 0 0 0 0 0
59
+ N N 58 58 58 0 0 0 0 0
60
+ Q Q 59 59 59 0 0 0 0 0
61
+ N N 60 60 60 0 0 0 0 0
62
+ Y Y 61 61 61 0 0 0 0 0
63
+ S S 62 62 62 0 0 0 0 0
64
+ E E 63 63 63 0 0 0 0 0
65
+ Y Y 64 64 64 0 0 0 0 0
66
+ R R 65 65 65 0 0 0 0 0
67
+ E E 66 66 66 0 0 0 0 0
68
+ L L 67 67 67 0 0 0 0 0
69
+ K K 68 68 68 0 0 0 0 0
70
+ V V 69 69 69 0 0 0 0 0
71
+ E E 70 70 70 0 0 0 0 0
72
+ E E 71 71 71 0 0 0 0 0
73
+ T T 72 72 72 0 0 0 0 0
74
+ F F 73 73 73 0 0 0 0 0
75
+ N N 74 74 74 0 0 0 0 0
76
+ Y Y 75 75 75 0 0 0 0 0
77
+ M M 76 76 76 0 0 0 0 0
78
+ G G 77 77 77 0 0 0 0 0
79
+ V V 78 78 78 0 0 0 0 0
80
+ V V 79 79 79 0 0 0 0 0
81
+ L L 80 80 80 0 0 0 0 0
82
+ H H 81 81 81 0 0 0 0 0
83
+ E E 82 82 82 0 0 0 0 0
84
+ L L 83 83 83 0 0 0 0 0
85
+ Y Y 84 84 84 0 0 0 0 0
86
+ F F 85 85 85 0 0 0 0 0
87
+ G G 86 86 86 0 0 0 0 0
88
+ M M 87 87 87 0 0 0 0 0
89
+ L L 88 88 88 0 0 0 0 0
90
+ T T 89 89 89 0 0 0 0 0
91
+ P P 90 90 90 0 0 0 0 0
92
+ G G 91 91 91 0 0 0 0 0
93
+ G G 92 92 92 0 0 0 0 0
94
+ K K 93 93 93 0 0 0 0 0
95
+ G G 94 94 94 0 0 0 0 0
96
+ E E 95 95 95 0 0 0 0 0
97
+ P P 96 96 96 0 0 0 0 0
98
+ S S 97 97 97 0 0 0 0 0
99
+ E E 98 98 98 0 0 0 0 0
100
+ A A 99 99 99 0 0 0 0 0
101
+ L L 100 100 100 0 0 0 0 0
102
+ K K 101 101 101 0 0 0 0 0
103
+ K K 102 102 102 0 0 0 0 0
104
+ K K 103 103 103 0 0 0 0 0
105
+ I I 104 104 104 0 0 0 0 0
106
+ E E 105 105 105 0 0 0 0 0
107
+ E E 106 106 106 0 0 0 0 0
108
+ D D 107 107 107 0 0 0 0 0
109
+ I I 108 108 108 0 0 0 0 0
110
+ G G 109 109 109 0 0 0 0 0
111
+ G G 110 110 110 0 0 0 0 0
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1
+ time gyr_R1 gyr_R2 gyr_R3
2
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3
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4
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5
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6
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7
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8
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9
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10
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11
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12
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13
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
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43
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44
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45
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46
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47
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48
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49
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52
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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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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71
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72
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73
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74
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75
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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
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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
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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
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194
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195
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196
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197
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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
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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
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217
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218
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219
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220
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221
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222
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223
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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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239
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240
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241
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242
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243
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244
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245
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246
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248
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249
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250
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251
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253
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254
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255
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256
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259
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260
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263
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268
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269
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270
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279
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280
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281
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283
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284
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285
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286
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287
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288
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289
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290
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291
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292
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293
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294
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295
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296
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297
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298
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299
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300
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301
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302
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303
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304
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305
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759
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762
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763
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764
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765
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773
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774
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775
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776
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781
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782
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783
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785
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788
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789
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859
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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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999
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1000
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1001
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atlas_1000_analysis/1coj_A/1coj_A_pLDDT.tsv ADDED
@@ -0,0 +1,213 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
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3
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4
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5
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6
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7
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8
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14
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
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43
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44
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45
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46
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47
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48
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49
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50
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51
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53
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54
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55
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56
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57
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59
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62
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63
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67
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68
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69
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71
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72
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93
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99
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181
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199
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200
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212
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213
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atlas_1000_analysis/1coj_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/1coj_A/extract.done ADDED
@@ -0,0 +1 @@
 
 
1
+ ok
atlas_1000_analysis/1d4t_A/1d4t_A.pdb ADDED
The diff for this file is too large to render. See raw diff
 
atlas_1000_analysis/1d4t_A/1d4t_A_Bfactor.tsv ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ 21.01
3
+ 25.93
4
+ 27.84
5
+ 18.96
6
+ 21.23
7
+ 13.21
8
+ 11.26
9
+ 10.92
10
+ 12.93
11
+ 10.67
12
+ 10.95
13
+ 10.71
14
+ 10.22
15
+ 10.13
16
+ 9.58
17
+ 9.14
18
+ 9.02
19
+ 9.27
20
+ 9.94
21
+ 9.54
22
+ 11.36
23
+ 14.23
24
+ 20.27
25
+ 27.73
26
+ 13.78
27
+ 12.74
28
+ 9.94
29
+ 8.59
30
+ 8.29
31
+ 8.57
32
+ 8.99
33
+ 9.38
34
+ 9.79
35
+ 11.08
36
+ 14.24
37
+ 17.86
38
+ 12.27
39
+ 14.99
40
+ 13.15
41
+ 11.93
42
+ 10.64
43
+ 9.03
44
+ 8.05
45
+ 8.04
46
+ 9.11
47
+ 8.87
48
+ 9.19
49
+ 11.47
50
+ 13.19
51
+ 10.61
52
+ 8.71
53
+ 8.95
54
+ 8.29
55
+ 8.54
56
+ 9.3
57
+ 9.47
58
+ 11.56
59
+ 12.89
60
+ 16.61
61
+ 17.13
62
+ 18.39
63
+ 13.68
64
+ 12.97
65
+ 10.49
66
+ 10.83
67
+ 9.98
68
+ 11.94
69
+ 10.82
70
+ 14.17
71
+ 19.38
72
+ 28.77
73
+ 15.98
74
+ 16.34
75
+ 14.22
76
+ 12.45
77
+ 11.81
78
+ 12.55
79
+ 16.17
80
+ 14.54
81
+ 13.52
82
+ 13.86
83
+ 11.53
84
+ 9.93
85
+ 10.02
86
+ 11.63
87
+ 10.54
88
+ 9.51
89
+ 11.01
90
+ 13.31
91
+ 14.26
92
+ 14.89
93
+ 11.02
94
+ 11.46
95
+ 10.23
96
+ 10.63
97
+ 9.99
98
+ 10.39
99
+ 9.71
100
+ 10.22
101
+ 10.48
102
+ 11.26
103
+ 12.03
104
+ 18.46
105
+ 22.26
atlas_1000_analysis/1d4t_A/1d4t_A_Neq.tsv ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ M 1.0 1.0 1.0
3
+ D 1.0 1.0 1.0
4
+ A 5.863 2.497 1.987
5
+ V 3.574 1.417 1.06
6
+ A 1.405 1.037 1.009
7
+ V 1.85 1.825 1.732
8
+ Y 1.503 1.122 1.121
9
+ H 2.627 3.758 3.614
10
+ G 2.003 1.0 1.001
11
+ K 2.594 1.06 1.046
12
+ I 1.901 2.0 1.966
13
+ S 1.01 1.0 1.0
14
+ R 1.0 1.0 1.0
15
+ E 1.002 1.0 1.0
16
+ T 1.0 1.0 1.0
17
+ G 1.0 1.0 1.0
18
+ E 1.0 1.0 1.0
19
+ K 1.0 1.0 1.0
20
+ L 1.0 1.0 1.0
21
+ L 1.0 1.0 1.0
22
+ L 1.0 1.0 1.001
23
+ A 1.0 1.003 1.0
24
+ T 1.0 1.001 1.0
25
+ G 1.0 1.003 1.0
26
+ L 1.344 1.249 1.26
27
+ D 1.003 1.003 1.0
28
+ G 1.0 1.0 1.0
29
+ S 1.0 1.0 1.0
30
+ Y 1.0 1.0 1.0
31
+ L 1.0 1.0 1.0
32
+ L 1.0 1.0 1.0
33
+ R 1.0 1.0 1.0
34
+ D 1.0 1.019 1.001
35
+ S 1.013 1.021 1.011
36
+ E 2.146 1.6 1.643
37
+ S 3.12 2.557 2.747
38
+ V 1.446 1.209 1.258
39
+ P 1.007 1.003 1.016
40
+ G 1.001 1.001 1.003
41
+ V 1.0 1.0 1.001
42
+ Y 1.002 1.003 1.004
43
+ C 1.0 1.0 1.0
44
+ L 1.0 1.0 1.0
45
+ C 1.0 1.0 1.0
46
+ V 1.0 1.0 1.0
47
+ L 1.0 1.0 1.0
48
+ Y 1.811 1.811 1.768
49
+ H 1.009 1.007 1.009
50
+ G 1.003 1.003 1.002
51
+ Y 1.0 1.0 1.0
52
+ I 1.0 1.0 1.004
53
+ Y 1.0 1.0 1.0
54
+ T 1.0 1.0 1.0
55
+ Y 1.0 1.0 1.0
56
+ R 1.0 1.0 1.0
57
+ V 1.0 1.0 1.0
58
+ S 1.0 1.0 1.0
59
+ Q 1.52 1.997 1.185
60
+ T 1.525 2.142 1.186
61
+ E 1.606 2.365 1.249
62
+ T 2.276 2.828 2.025
63
+ G 1.077 1.385 1.025
64
+ S 1.27 1.191 1.201
65
+ W 1.403 1.267 1.476
66
+ S 1.0 1.0 1.0
67
+ A 1.279 1.117 1.151
68
+ E 1.219 1.126 1.143
69
+ T 1.066 1.062 1.078
70
+ A 1.68 1.018 1.127
71
+ P 1.661 1.0 1.111
72
+ G 1.905 1.0 1.118
73
+ V 1.696 1.002 1.11
74
+ H 1.02 1.003 1.002
75
+ K 1.006 1.006 1.0
76
+ R 1.001 1.006 1.073
77
+ Y 1.007 1.005 1.068
78
+ F 1.0 1.0 1.0
79
+ R 1.0 1.0 1.0
80
+ K 1.977 1.93 1.968
81
+ I 1.427 1.294 1.272
82
+ K 1.0 1.0 1.0
83
+ N 1.0 1.0 1.0
84
+ L 1.0 1.0 1.0
85
+ I 1.0 1.0 1.0
86
+ S 1.0 1.0 1.0
87
+ A 1.0 1.001 1.0
88
+ F 1.0 1.001 1.004
89
+ Q 1.288 1.318 1.305
90
+ K 1.0 1.0 1.0
91
+ P 1.182 1.162 1.127
92
+ D 2.329 2.37 2.248
93
+ Q 2.997 3.076 2.873
94
+ G 1.012 1.012 1.011
95
+ I 1.015 1.013 1.002
96
+ V 1.0 1.003 1.001
97
+ I 1.977 1.765 1.955
98
+ P 1.0 1.002 1.0
99
+ L 1.009 1.002 1.008
100
+ Q 1.001 1.0 1.0
101
+ Y 1.759 1.259 1.296
102
+ P 1.0 1.001 1.0
103
+ V 1.09 1.046 1.008
104
+ E 1.0 1.0 1.0
105
+ K 1.0 1.0 1.0
atlas_1000_analysis/1d4t_A/1d4t_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 1.03 1.01 1.08
4
+ 0.2 0.95 1.07 0.94
5
+ 0.3 0.83 1.04 1.34
6
+ 0.4 0.86 1.0 0.94
7
+ 0.5 1.22 1.02 1.14
8
+ 0.6 1.04 1.33 1.06
9
+ 0.7 1.13 1.36 0.89
10
+ 0.8 1.25 0.98 1.32
11
+ 0.9 1.29 1.04 1.37
12
+ 1.0 1.14 1.31 1.27
13
+ 1.1 1.27 1.48 1.32
14
+ 1.2 1.29 1.12 1.3
15
+ 1.3 1.22 1.52 1.28
16
+ 1.4 1.41 1.42 1.29
17
+ 1.5 1.32 1.56 1.52
18
+ 1.6 1.46 1.32 1.42
19
+ 1.7 1.7 1.19 1.38
20
+ 1.8 1.39 1.41 1.41
21
+ 1.9 1.55 1.32 1.41
22
+ 2.0 1.31 1.21 1.45
23
+ 2.1 1.46 1.03 1.37
24
+ 2.2 1.52 1.04 1.34
25
+ 2.3 1.57 0.97 1.42
26
+ 2.4 1.87 1.07 1.33
27
+ 2.5 1.79 1.2 1.29
28
+ 2.6 1.82 1.07 1.44
29
+ 2.7 1.4 1.04 1.34
30
+ 2.8 1.74 0.95 1.17
31
+ 2.9 1.8 1.06 1.57
32
+ 3.0 1.74 0.99 1.48
33
+ 3.1 1.63 0.99 1.41
34
+ 3.2 1.53 1.2 1.41
35
+ 3.3 1.68 1.03 1.11
36
+ 3.4 1.96 1.21 1.42
37
+ 3.5 1.9 0.99 1.27
38
+ 3.6 1.79 1.09 1.17
39
+ 3.7 1.86 0.96 1.39
40
+ 3.8 1.73 1.0 1.38
41
+ 3.9 1.79 1.38 1.3
42
+ 4.0 1.68 0.93 1.25
43
+ 4.1 1.91 0.93 1.37
44
+ 4.2 1.85 1.22 1.19
45
+ 4.3 1.79 0.91 1.25
46
+ 4.4 1.63 0.95 1.07
47
+ 4.5 1.87 0.96 1.18
48
+ 4.6 1.55 1.07 0.97
49
+ 4.7 1.78 0.91 1.2
50
+ 4.8 1.52 1.17 1.06
51
+ 4.9 1.48 1.21 1.08
52
+ 5.0 1.51 0.86 1.19
53
+ 5.1 1.54 1.08 1.41
54
+ 5.2 1.68 0.91 1.3
55
+ 5.3 1.52 1.06 1.24
56
+ 5.4 1.48 1.07 1.18
57
+ 5.5 1.71 1.2 1.27
58
+ 5.6 1.78 1.1 1.44
59
+ 5.7 1.56 1.37 1.04
60
+ 5.8 1.38 1.01 1.3
61
+ 5.9 1.6 1.33 1.41
62
+ 6.0 1.69 0.97 1.06
63
+ 6.1 1.55 1.01 1.13
64
+ 6.2 1.62 1.01 1.15
65
+ 6.3 1.4 1.31 1.23
66
+ 6.4 1.64 0.98 1.11
67
+ 6.5 1.54 0.98 1.32
68
+ 6.6 1.61 1.3 1.07
69
+ 6.7 1.42 1.27 1.13
70
+ 6.8 1.42 1.16 0.97
71
+ 6.9 1.54 1.18 1.53
72
+ 7.0 1.44 1.32 1.29
73
+ 7.1 1.42 1.36 1.14
74
+ 7.2 1.42 1.39 1.22
75
+ 7.3 1.53 1.23 1.39
76
+ 7.4 1.5 1.17 1.31
77
+ 7.5 1.53 1.29 1.19
78
+ 7.6 1.82 1.37 1.05
79
+ 7.7 1.84 1.11 1.47
80
+ 7.8 1.81 1.17 1.21
81
+ 7.9 1.86 1.16 1.5
82
+ 8.0 1.79 1.34 1.25
83
+ 8.1 1.8 1.26 1.34
84
+ 8.2 1.91 1.08 1.23
85
+ 8.3 2.15 1.14 1.15
86
+ 8.4 2.13 1.07 1.24
87
+ 8.5 1.76 1.12 1.19
88
+ 8.6 1.8 0.95 1.29
89
+ 8.7 1.71 1.25 1.35
90
+ 8.8 1.95 1.4 1.36
91
+ 8.9 1.83 1.15 1.31
92
+ 9.0 1.64 1.43 1.27
93
+ 9.1 1.83 1.39 1.33
94
+ 9.2 1.87 1.37 1.31
95
+ 9.3 1.91 1.5 1.16
96
+ 9.4 1.79 1.44 1.25
97
+ 9.5 1.94 1.25 1.4
98
+ 9.6 1.91 1.21 1.5
99
+ 9.7 1.83 1.37 1.1
100
+ 9.8 1.62 1.25 1.18
101
+ 9.9 1.71 1.35 1.3
102
+ 10.0 1.63 1.38 1.22
103
+ 10.1 1.51 1.25 1.53
104
+ 10.2 1.79 1.44 1.02
105
+ 10.3 1.81 1.51 1.32
106
+ 10.4 1.72 1.54 1.27
107
+ 10.5 1.77 1.29 1.13
108
+ 10.6 1.78 1.3 1.25
109
+ 10.7 1.69 1.4 1.09
110
+ 10.8 1.75 1.31 1.25
111
+ 10.9 1.8 1.31 1.24
112
+ 11.0 1.82 1.66 1.13
113
+ 11.1 1.99 1.17 0.99
114
+ 11.2 1.85 1.47 1.03
115
+ 11.3 2.19 1.29 1.06
116
+ 11.4 1.94 1.31 1.25
117
+ 11.5 2.04 1.32 1.23
118
+ 11.6 1.77 1.46 1.26
119
+ 11.7 2.02 1.48 1.18
120
+ 11.8 1.95 1.39 1.38
121
+ 11.9 1.82 1.31 1.22
122
+ 12.0 1.95 1.53 1.12
123
+ 12.1 1.97 1.53 1.6
124
+ 12.2 2.08 1.52 1.43
125
+ 12.3 2.02 1.16 1.3
126
+ 12.4 2.11 1.2 1.68
127
+ 12.5 1.92 1.14 1.33
128
+ 12.6 1.89 1.3 1.28
129
+ 12.7 1.7 1.32 1.24
130
+ 12.8 1.96 1.56 1.21
131
+ 12.9 1.79 1.17 1.58
132
+ 13.0 1.8 1.13 1.47
133
+ 13.1 1.73 1.23 1.33
134
+ 13.2 1.72 1.2 1.18
135
+ 13.3 1.9 1.15 1.27
136
+ 13.4 1.9 1.14 1.16
137
+ 13.5 1.62 1.34 1.18
138
+ 13.6 1.71 1.46 1.32
139
+ 13.7 1.8 1.33 1.23
140
+ 13.8 2.0 1.09 1.15
141
+ 13.9 2.06 1.1 1.49
142
+ 14.0 1.82 1.31 1.41
143
+ 14.1 1.89 1.43 1.56
144
+ 14.2 1.9 1.46 1.31
145
+ 14.3 1.56 1.4 1.31
146
+ 14.4 1.6 1.21 1.15
147
+ 14.5 1.86 1.23 1.22
148
+ 14.6 1.88 1.41 1.4
149
+ 14.7 1.97 1.45 1.25
150
+ 14.8 1.92 1.35 1.55
151
+ 14.9 1.72 1.02 1.81
152
+ 15.0 2.18 1.09 1.71
153
+ 15.1 1.74 1.28 1.43
154
+ 15.2 1.91 1.1 1.64
155
+ 15.3 1.93 1.46 1.59
156
+ 15.4 2.07 1.07 1.31
157
+ 15.5 2.05 0.96 1.49
158
+ 15.6 1.95 1.08 1.7
159
+ 15.7 1.85 1.01 1.52
160
+ 15.8 1.67 1.01 1.67
161
+ 15.9 1.76 1.07 1.61
162
+ 16.0 1.8 1.22 1.41
163
+ 16.1 1.65 1.1 1.34
164
+ 16.2 1.66 0.95 1.51
165
+ 16.3 1.57 0.9 1.57
166
+ 16.4 1.22 1.29 1.38
167
+ 16.5 1.38 1.45 1.4
168
+ 16.6 1.33 1.32 1.29
169
+ 16.7 1.55 1.15 1.07
170
+ 16.8 1.8 0.88 1.22
171
+ 16.9 1.56 1.04 1.15
172
+ 17.0 1.9 1.28 1.16
173
+ 17.1 1.77 0.99 1.16
174
+ 17.2 1.68 0.89 1.04
175
+ 17.3 1.8 0.98 1.07
176
+ 17.4 1.65 1.11 1.11
177
+ 17.5 1.76 1.15 1.26
178
+ 17.6 1.51 1.18 1.16
179
+ 17.7 1.7 1.04 1.31
180
+ 17.8 1.53 1.15 1.4
181
+ 17.9 1.77 1.0 1.3
182
+ 18.0 1.84 1.33 1.43
183
+ 18.1 1.65 1.49 1.24
184
+ 18.2 1.57 1.57 1.19
185
+ 18.3 1.82 1.47 1.19
186
+ 18.4 1.63 1.36 1.33
187
+ 18.5 1.77 1.63 1.28
188
+ 18.6 1.65 1.35 1.39
189
+ 18.7 1.6 1.2 1.46
190
+ 18.8 1.91 1.3 1.27
191
+ 18.9 1.76 1.27 1.52
192
+ 19.0 1.58 1.42 1.4
193
+ 19.1 1.69 0.99 1.61
194
+ 19.2 1.98 0.99 1.54
195
+ 19.3 1.91 1.0 1.44
196
+ 19.4 1.73 0.9 1.41
197
+ 19.5 1.93 1.01 1.39
198
+ 19.6 1.7 1.04 1.35
199
+ 19.7 1.56 1.04 1.5
200
+ 19.8 1.48 0.95 1.22
201
+ 19.9 1.52 1.0 1.28
202
+ 20.0 1.61 1.01 1.24
203
+ 20.1 1.57 0.98 1.2
204
+ 20.2 1.68 1.17 1.29
205
+ 20.3 1.48 1.14 1.32
206
+ 20.4 1.57 1.39 1.18
207
+ 20.5 1.48 0.96 1.16
208
+ 20.6 1.7 0.95 1.28
209
+ 20.7 1.47 1.05 1.31
210
+ 20.8 1.56 0.95 1.27
211
+ 20.9 1.55 1.05 1.45
212
+ 21.0 1.61 1.08 1.49
213
+ 21.1 1.6 1.06 1.34
214
+ 21.2 1.53 1.15 1.3
215
+ 21.3 1.79 1.42 1.53
216
+ 21.4 1.8 1.61 1.59
217
+ 21.5 1.89 1.27 1.54
218
+ 21.6 1.72 1.35 1.3
219
+ 21.7 1.4 1.0 1.4
220
+ 21.8 1.53 1.1 1.6
221
+ 21.9 1.56 1.02 1.73
222
+ 22.0 1.43 1.03 1.45
223
+ 22.1 1.5 1.0 1.65
224
+ 22.2 1.68 1.09 1.15
225
+ 22.3 1.63 1.11 1.32
226
+ 22.4 1.54 1.25 1.45
227
+ 22.5 1.77 1.27 1.39
228
+ 22.6 1.59 1.13 1.31
229
+ 22.7 1.77 1.15 1.51
230
+ 22.8 1.34 1.28 1.41
231
+ 22.9 1.45 1.5 1.45
232
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+ 68.4 1.67 1.68 1.3
687
+ 68.5 1.52 1.73 1.44
688
+ 68.6 1.52 1.68 1.34
689
+ 68.7 1.48 2.05 1.36
690
+ 68.8 1.64 1.76 1.32
691
+ 68.9 1.47 1.72 1.3
692
+ 69.0 1.75 1.69 1.21
693
+ 69.1 1.49 1.81 1.28
694
+ 69.2 1.5 1.49 1.42
695
+ 69.3 1.51 1.85 1.28
696
+ 69.4 1.55 1.83 1.36
697
+ 69.5 1.72 1.78 1.26
698
+ 69.6 1.58 1.63 1.46
699
+ 69.7 1.67 1.6 1.32
700
+ 69.8 1.72 1.55 1.33
701
+ 69.9 1.58 1.46 1.47
702
+ 70.0 1.51 1.71 1.48
703
+ 70.1 1.66 1.39 1.27
704
+ 70.2 1.5 1.58 1.49
705
+ 70.3 1.6 1.6 1.51
706
+ 70.4 1.58 1.37 1.39
707
+ 70.5 1.68 1.55 1.35
708
+ 70.6 1.65 1.67 1.52
709
+ 70.7 1.69 1.44 1.55
710
+ 70.8 1.74 1.58 1.44
711
+ 70.9 1.47 1.38 1.39
712
+ 71.0 1.41 1.28 1.36
713
+ 71.1 1.27 1.33 1.18
714
+ 71.2 1.35 1.3 1.28
715
+ 71.3 1.45 1.26 1.44
716
+ 71.4 1.37 1.22 1.26
717
+ 71.5 1.4 1.56 1.47
718
+ 71.6 1.32 1.42 1.28
719
+ 71.7 1.44 1.33 1.33
720
+ 71.8 1.39 1.29 1.41
721
+ 71.9 1.19 1.34 1.33
722
+ 72.0 1.34 1.25 1.52
723
+ 72.1 1.27 1.2 1.26
724
+ 72.2 1.26 0.94 1.33
725
+ 72.3 1.49 1.05 1.35
726
+ 72.4 1.44 1.02 1.46
727
+ 72.5 1.4 0.97 1.33
728
+ 72.6 1.37 1.56 1.51
729
+ 72.7 1.34 1.31 1.47
730
+ 72.8 1.15 1.36 1.37
731
+ 72.9 1.21 1.25 1.52
732
+ 73.0 1.14 1.38 1.36
733
+ 73.1 1.2 1.47 1.49
734
+ 73.2 1.17 1.49 1.58
735
+ 73.3 1.46 1.21 1.42
736
+ 73.4 1.58 1.25 1.46
737
+ 73.5 1.26 1.39 1.56
738
+ 73.6 1.22 1.74 1.34
739
+ 73.7 1.39 1.4 1.58
740
+ 73.8 1.29 1.56 1.5
741
+ 73.9 1.6 1.45 1.22
742
+ 74.0 1.46 1.53 1.3
743
+ 74.1 1.77 1.4 1.37
744
+ 74.2 1.57 1.46 1.55
745
+ 74.3 1.6 1.32 1.39
746
+ 74.4 1.77 1.58 1.28
747
+ 74.5 1.76 1.23 1.41
748
+ 74.6 1.7 1.27 1.61
749
+ 74.7 1.73 1.45 1.55
750
+ 74.8 1.92 1.29 1.34
751
+ 74.9 2.06 1.32 1.3
752
+ 75.0 1.91 1.63 1.37
753
+ 75.1 1.94 1.55 1.41
754
+ 75.2 2.04 1.58 1.34
755
+ 75.3 1.82 1.71 1.35
756
+ 75.4 1.72 1.75 1.36
757
+ 75.5 1.85 1.72 1.38
758
+ 75.6 1.85 1.83 1.32
759
+ 75.7 1.67 1.66 1.37
760
+ 75.8 1.86 1.84 1.24
761
+ 75.9 1.99 1.58 1.6
762
+ 76.0 2.01 1.66 1.33
763
+ 76.1 1.64 1.39 1.48
764
+ 76.2 1.93 1.48 1.35
765
+ 76.3 2.08 1.42 1.16
766
+ 76.4 1.58 1.66 1.33
767
+ 76.5 1.66 1.58 1.23
768
+ 76.6 1.57 1.85 1.44
769
+ 76.7 1.58 1.81 1.47
770
+ 76.8 1.6 1.38 1.4
771
+ 76.9 1.65 1.66 1.44
772
+ 77.0 1.59 1.71 1.41
773
+ 77.1 1.55 1.72 1.47
774
+ 77.2 1.65 1.66 1.42
775
+ 77.3 1.71 1.77 1.66
776
+ 77.4 1.41 1.7 1.54
777
+ 77.5 1.5 1.57 1.31
778
+ 77.6 1.34 1.77 1.21
779
+ 77.7 1.23 1.85 1.26
780
+ 77.8 1.25 1.65 1.34
781
+ 77.9 1.63 1.75 1.14
782
+ 78.0 1.7 1.64 1.29
783
+ 78.1 1.92 1.66 1.63
784
+ 78.2 1.71 1.51 1.32
785
+ 78.3 1.49 1.34 1.39
786
+ 78.4 1.54 1.37 1.35
787
+ 78.5 1.8 1.37 1.37
788
+ 78.6 1.49 1.55 1.77
789
+ 78.7 1.53 1.66 1.44
790
+ 78.8 1.81 1.33 1.53
791
+ 78.9 1.63 1.73 1.58
792
+ 79.0 1.41 1.57 1.65
793
+ 79.1 1.4 1.28 1.44
794
+ 79.2 1.36 1.41 1.43
795
+ 79.3 1.77 1.29 1.4
796
+ 79.4 1.69 1.42 1.43
797
+ 79.5 1.6 1.37 1.32
798
+ 79.6 1.74 1.84 1.45
799
+ 79.7 1.62 1.69 1.33
800
+ 79.8 1.5 1.87 1.46
801
+ 79.9 1.44 1.7 1.43
802
+ 80.0 1.51 1.82 1.36
803
+ 80.1 1.59 1.72 1.24
804
+ 80.2 1.74 1.54 1.2
805
+ 80.3 1.64 1.65 1.03
806
+ 80.4 1.54 1.67 1.11
807
+ 80.5 1.51 1.62 1.25
808
+ 80.6 1.37 1.63 1.21
809
+ 80.7 1.49 1.77 1.28
810
+ 80.8 1.61 1.87 1.3
811
+ 80.9 1.6 1.6 1.45
812
+ 81.0 1.6 1.4 1.17
813
+ 81.1 1.78 1.67 1.24
814
+ 81.2 1.71 1.68 1.18
815
+ 81.3 1.56 1.82 1.25
816
+ 81.4 1.54 1.67 1.03
817
+ 81.5 1.5 1.53 1.47
818
+ 81.6 1.75 1.37 1.34
819
+ 81.7 1.64 1.55 1.28
820
+ 81.8 1.78 1.59 1.5
821
+ 81.9 1.59 1.41 1.29
822
+ 82.0 1.65 1.73 1.25
823
+ 82.1 1.73 1.62 1.35
824
+ 82.2 1.67 1.4 1.48
825
+ 82.3 1.6 1.6 1.2
826
+ 82.4 1.54 1.33 1.38
827
+ 82.5 1.6 1.42 1.39
828
+ 82.6 1.63 1.32 1.26
829
+ 82.7 1.41 1.28 1.34
830
+ 82.8 1.3 1.43 1.43
831
+ 82.9 1.55 1.33 1.49
832
+ 83.0 1.66 1.43 1.46
833
+ 83.1 1.63 1.39 1.53
834
+ 83.2 1.5 1.23 1.35
835
+ 83.3 1.54 1.43 1.19
836
+ 83.4 1.57 1.49 1.46
837
+ 83.5 1.69 1.46 1.39
838
+ 83.6 1.35 1.45 1.35
839
+ 83.7 1.76 1.21 1.52
840
+ 83.8 1.54 1.51 1.14
841
+ 83.9 1.39 1.51 1.49
842
+ 84.0 1.74 1.64 1.28
843
+ 84.1 1.45 1.41 1.43
844
+ 84.2 1.57 1.54 1.48
845
+ 84.3 1.51 1.59 1.19
846
+ 84.4 1.62 1.55 1.14
847
+ 84.5 1.6 1.45 0.98
848
+ 84.6 1.64 1.35 0.81
849
+ 84.7 1.73 1.51 1.22
850
+ 84.8 1.46 1.45 1.09
851
+ 84.9 1.49 1.57 1.45
852
+ 85.0 1.8 1.5 1.37
853
+ 85.1 1.45 1.47 1.41
854
+ 85.2 1.55 1.49 1.14
855
+ 85.3 1.48 1.31 1.46
856
+ 85.4 1.52 1.34 1.43
857
+ 85.5 1.41 1.42 1.42
858
+ 85.6 1.46 1.35 1.33
859
+ 85.7 1.56 1.5 1.19
860
+ 85.8 1.61 1.61 1.14
861
+ 85.9 1.33 1.55 1.32
862
+ 86.0 1.43 1.64 1.29
863
+ 86.1 1.45 1.43 1.3
864
+ 86.2 1.27 1.59 1.3
865
+ 86.3 1.51 1.34 1.45
866
+ 86.4 1.59 1.43 1.48
867
+ 86.5 1.65 1.49 1.37
868
+ 86.6 1.54 1.13 1.38
869
+ 86.7 1.61 1.1 1.68
870
+ 86.8 1.57 1.37 1.3
871
+ 86.9 1.58 1.3 1.43
872
+ 87.0 1.73 1.21 1.48
873
+ 87.1 1.41 1.27 1.36
874
+ 87.2 1.61 1.52 1.46
875
+ 87.3 1.59 1.4 1.48
876
+ 87.4 1.46 1.29 1.54
877
+ 87.5 1.37 1.3 1.38
878
+ 87.6 1.56 1.47 1.41
879
+ 87.7 1.73 1.39 1.44
880
+ 87.8 1.5 1.58 1.46
881
+ 87.9 1.53 1.24 1.37
882
+ 88.0 1.74 1.47 1.4
883
+ 88.1 1.64 1.64 1.59
884
+ 88.2 1.57 1.4 1.45
885
+ 88.3 1.72 1.54 1.53
886
+ 88.4 1.75 1.33 1.29
887
+ 88.5 1.51 1.71 1.55
888
+ 88.6 1.61 1.48 1.47
889
+ 88.7 1.48 1.37 1.38
890
+ 88.8 1.44 1.29 1.72
891
+ 88.9 1.69 1.41 1.32
892
+ 89.0 1.58 1.58 1.36
893
+ 89.1 1.53 1.53 1.82
894
+ 89.2 1.59 1.7 1.57
895
+ 89.3 1.65 1.43 1.57
896
+ 89.4 1.83 1.38 1.56
897
+ 89.5 1.7 1.63 1.88
898
+ 89.6 1.57 1.51 1.43
899
+ 89.7 1.7 1.67 1.39
900
+ 89.8 1.64 1.57 1.66
901
+ 89.9 1.67 1.67 1.66
902
+ 90.0 1.63 1.45 1.43
903
+ 90.1 1.5 1.59 1.48
904
+ 90.2 1.64 1.36 1.4
905
+ 90.3 1.57 1.44 1.62
906
+ 90.4 1.66 1.43 1.51
907
+ 90.5 1.51 1.29 1.53
908
+ 90.6 1.52 1.45 1.49
909
+ 90.7 1.43 1.38 1.51
910
+ 90.8 1.52 1.55 1.45
911
+ 90.9 1.46 1.26 1.44
912
+ 91.0 1.82 1.3 1.49
913
+ 91.1 1.77 1.38 1.42
914
+ 91.2 1.48 1.64 1.5
915
+ 91.3 1.72 1.33 1.35
916
+ 91.4 1.55 1.42 1.63
917
+ 91.5 1.57 1.34 1.52
918
+ 91.6 1.96 1.45 1.38
919
+ 91.7 1.84 1.29 1.5
920
+ 91.8 1.53 1.28 1.44
921
+ 91.9 1.62 1.19 1.34
922
+ 92.0 1.8 1.16 1.48
923
+ 92.1 1.8 1.19 1.69
924
+ 92.2 1.75 1.28 1.38
925
+ 92.3 1.7 1.54 1.53
926
+ 92.4 1.86 1.41 1.54
927
+ 92.5 1.68 1.36 1.65
928
+ 92.6 1.75 1.41 1.34
929
+ 92.7 1.64 1.59 1.33
930
+ 92.8 1.61 1.41 1.85
931
+ 92.9 1.69 1.39 1.67
932
+ 93.0 1.65 1.45 1.49
933
+ 93.1 1.65 1.26 1.4
934
+ 93.2 1.65 1.43 1.31
935
+ 93.3 1.67 1.44 1.52
936
+ 93.4 1.61 1.38 1.45
937
+ 93.5 1.68 1.24 1.44
938
+ 93.6 1.71 1.32 1.4
939
+ 93.7 1.65 1.35 1.34
940
+ 93.8 1.66 1.26 1.43
941
+ 93.9 1.88 1.44 1.21
942
+ 94.0 1.57 1.45 1.36
943
+ 94.1 1.63 1.28 1.33
944
+ 94.2 1.62 1.23 1.38
945
+ 94.3 1.81 1.18 1.39
946
+ 94.4 1.56 1.22 1.44
947
+ 94.5 1.71 1.39 1.52
948
+ 94.6 1.56 1.55 1.45
949
+ 94.7 1.91 1.52 1.36
950
+ 94.8 1.6 1.43 1.39
951
+ 94.9 1.54 1.66 1.45
952
+ 95.0 1.67 1.47 1.53
953
+ 95.1 1.51 1.79 1.44
954
+ 95.2 1.74 1.78 1.39
955
+ 95.3 1.68 1.72 1.41
956
+ 95.4 1.94 1.86 1.52
957
+ 95.5 1.6 1.56 1.48
958
+ 95.6 1.58 1.49 1.37
959
+ 95.7 1.6 1.74 1.46
960
+ 95.8 1.82 1.61 1.82
961
+ 95.9 1.52 1.94 1.32
962
+ 96.0 1.62 1.78 1.38
963
+ 96.1 1.74 1.59 1.3
964
+ 96.2 1.65 1.73 1.46
965
+ 96.3 1.7 1.74 1.64
966
+ 96.4 1.65 1.74 1.41
967
+ 96.5 1.53 1.66 1.21
968
+ 96.6 1.71 1.57 1.49
969
+ 96.7 1.76 1.66 1.37
970
+ 96.8 1.84 1.55 1.39
971
+ 96.9 1.72 1.77 1.51
972
+ 97.0 1.71 1.71 1.53
973
+ 97.1 1.74 1.6 1.56
974
+ 97.2 1.44 1.73 1.46
975
+ 97.3 1.75 1.68 1.33
976
+ 97.4 1.54 1.66 1.38
977
+ 97.5 1.77 1.75 1.39
978
+ 97.6 1.63 1.75 1.56
979
+ 97.7 1.72 1.59 1.4
980
+ 97.8 1.73 1.79 1.74
981
+ 97.9 1.82 1.6 1.47
982
+ 98.0 2.02 1.81 1.43
983
+ 98.1 1.66 1.84 1.71
984
+ 98.2 1.71 1.56 1.56
985
+ 98.3 1.74 1.59 1.4
986
+ 98.4 1.49 1.63 1.36
987
+ 98.5 1.76 1.57 1.48
988
+ 98.6 1.91 1.61 1.27
989
+ 98.7 1.86 1.47 1.22
990
+ 98.8 1.94 1.62 1.39
991
+ 98.9 1.86 1.42 1.36
992
+ 99.0 1.99 1.6 1.44
993
+ 99.1 1.9 1.37 1.27
994
+ 99.2 1.48 1.45 1.37
995
+ 99.3 1.84 1.62 1.3
996
+ 99.4 1.81 1.41 1.35
997
+ 99.5 1.77 1.46 1.39
998
+ 99.6 1.67 1.34 1.49
999
+ 99.7 2.06 1.36 1.34
1000
+ 99.8 1.89 1.3 1.48
1001
+ 99.9 1.83 1.43 1.3
1002
+ 100.0 1.69 1.29 1.28
atlas_1000_analysis/1d4t_A/1d4t_A_RMSF.tsv ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ M 1.93 3.56 2.3
3
+ D 1.61 2.09 1.46
4
+ A 1.84 1.68 1.31
5
+ V 0.9 0.96 0.74
6
+ A 0.74 0.85 0.73
7
+ V 0.53 0.64 0.5
8
+ Y 0.48 0.52 0.45
9
+ H 0.73 0.56 0.49
10
+ G 0.78 0.64 0.57
11
+ K 0.92 0.66 0.59
12
+ I 0.72 0.58 0.52
13
+ S 0.7 0.66 0.57
14
+ R 0.59 0.55 0.51
15
+ E 0.67 0.61 0.56
16
+ T 0.63 0.61 0.54
17
+ G 0.52 0.5 0.46
18
+ E 0.52 0.5 0.48
19
+ K 0.61 0.62 0.6
20
+ L 0.54 0.56 0.55
21
+ L 0.43 0.47 0.44
22
+ L 0.59 0.65 0.59
23
+ A 0.72 0.78 0.72
24
+ T 0.64 0.74 0.74
25
+ G 0.63 0.68 0.57
26
+ L 0.56 0.64 0.52
27
+ D 0.53 0.61 0.5
28
+ G 0.44 0.48 0.41
29
+ S 0.35 0.38 0.34
30
+ Y 0.33 0.34 0.32
31
+ L 0.34 0.41 0.37
32
+ L 0.35 0.37 0.34
33
+ R 0.39 0.4 0.35
34
+ D 0.48 0.46 0.46
35
+ S 0.62 0.56 0.6
36
+ E 1.08 0.87 0.95
37
+ S 1.43 1.32 1.29
38
+ V 1.31 1.17 1.13
39
+ P 1.32 1.17 1.19
40
+ G 1.05 0.98 0.98
41
+ V 0.63 0.66 0.59
42
+ Y 0.44 0.49 0.42
43
+ C 0.38 0.4 0.35
44
+ L 0.34 0.35 0.32
45
+ C 0.33 0.33 0.31
46
+ V 0.35 0.39 0.34
47
+ L 0.38 0.43 0.35
48
+ Y 0.49 0.58 0.46
49
+ H 0.69 0.81 0.65
50
+ G 0.73 0.82 0.68
51
+ Y 0.61 0.66 0.56
52
+ I 0.47 0.49 0.42
53
+ Y 0.43 0.47 0.4
54
+ T 0.4 0.43 0.38
55
+ Y 0.41 0.46 0.4
56
+ R 0.43 0.49 0.4
57
+ V 0.42 0.47 0.4
58
+ S 0.55 0.62 0.53
59
+ Q 0.75 0.8 0.65
60
+ T 1.06 1.11 0.88
61
+ E 1.92 2.24 1.48
62
+ T 1.63 1.82 1.39
63
+ G 1.28 1.47 1.11
64
+ S 0.7 0.77 0.63
65
+ W 0.53 0.63 0.51
66
+ S 0.62 0.68 0.68
67
+ A 0.59 0.59 0.5
68
+ E 0.76 0.73 0.72
69
+ T 0.98 1.32 1.21
70
+ A 1.52 1.82 1.57
71
+ P 2.0 2.18 1.78
72
+ G 1.78 2.3 1.7
73
+ V 1.32 1.79 1.28
74
+ H 1.42 1.72 1.26
75
+ K 1.15 1.26 1.03
76
+ R 0.97 1.08 0.93
77
+ Y 0.6 0.72 0.63
78
+ F 0.6 0.7 0.62
79
+ R 0.76 0.89 0.77
80
+ K 0.77 0.77 0.66
81
+ I 0.71 0.73 0.66
82
+ K 0.76 0.82 0.69
83
+ N 0.63 0.7 0.59
84
+ L 0.5 0.57 0.51
85
+ I 0.61 0.67 0.6
86
+ S 0.72 0.82 0.68
87
+ A 0.65 0.78 0.64
88
+ F 0.56 0.63 0.55
89
+ Q 0.67 0.69 0.62
90
+ K 0.8 0.82 0.73
91
+ P 0.91 0.92 0.84
92
+ D 1.05 1.12 1.02
93
+ Q 0.85 0.96 0.84
94
+ G 0.92 1.17 0.98
95
+ I 0.65 0.76 0.67
96
+ V 0.63 0.75 0.64
97
+ I 0.55 0.62 0.54
98
+ P 0.6 0.61 0.58
99
+ L 0.51 0.52 0.5
100
+ Q 0.54 0.52 0.49
101
+ Y 0.46 0.5 0.43
102
+ P 0.55 0.56 0.46
103
+ V 0.6 0.54 0.44
104
+ E 1.71 1.46 0.96
105
+ K 2.08 1.7 1.14
atlas_1000_analysis/1d4t_A/1d4t_A_contacts.tsv ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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
+ D 0 0 0 0 - - - -
4
+ A 0 0 0 0 - - - -
5
+ V 0 0 0 0 - - - -
6
+ A 0 0 0 0 - - - -
7
+ V 0 0 0 0 - - - -
8
+ Y 0 0 0 0 - - - -
9
+ H 0 0 0 0 - - - -
10
+ G 0 0 0 0 - - - -
11
+ K 0 0 0 0 - - - -
12
+ I 0 0 0 0 - - - -
13
+ S 0 0 0 0 - - - -
14
+ R 1 0 0 0 B:THR,279 - - -
15
+ E 0 0 0 0 - - - -
16
+ T 0 0 0 0 - - - -
17
+ G 0 0 0 0 - - - -
18
+ E 1 0 0 0 B:THR,279 - - -
19
+ K 0 0 0 0 - - - -
20
+ L 0 0 0 0 - - - -
21
+ L 0 0 0 0 - - - -
22
+ L 0 0 0 0 - - - -
23
+ A 0 0 0 0 - - - -
24
+ T 0 0 0 0 - - - -
25
+ G 0 0 0 0 - - - -
26
+ L 0 0 0 0 - - - -
27
+ D 0 0 0 0 - - - -
28
+ G 0 0 0 0 - - - -
29
+ S 0 0 0 0 - - - -
30
+ Y 0 0 0 0 - - - -
31
+ L 0 0 0 0 - - - -
32
+ L 0 0 0 0 - - - -
33
+ R 0 0 0 0 - - - -
34
+ D 0 0 0 0 - - - -
35
+ S 0 0 0 0 - - - -
36
+ E 0 0 0 0 - - - -
37
+ S 0 0 0 0 - - - -
38
+ V 0 0 0 0 - - - -
39
+ P 0 0 0 0 - - - -
40
+ G 0 0 0 0 - - - -
41
+ V 0 0 0 0 - - - -
42
+ Y 0 0 0 0 - - - -
43
+ C 0 0 0 0 - - - -
44
+ L 0 0 0 0 - - - -
45
+ C 0 0 0 0 - - - -
46
+ V 0 0 0 0 - - - -
47
+ L 0 0 0 0 - - - -
48
+ Y 0 0 0 0 - - - -
49
+ H 0 0 0 0 - - - -
50
+ G 1 0 0 0 B:LEU,278 - - -
51
+ Y 3 0 0 0 B:LEU,278;B:THR,279;B:ILE,280 - - -
52
+ I 3 0 0 0 B:LEU,278;B:THR,279;B:ILE,280 - - -
53
+ Y 4 0 0 0 B:THR,279;B:ILE,280;B:TYR,281;B:ALA,282 - - -
54
+ T 4 0 0 0 B:THR,279;B:ILE,280;B:TYR,281;B:ALA,282 - - -
55
+ Y 2 0 0 0 B:TYR,281;B:ALA,282 - - -
56
+ R 0 0 0 0 - - - -
57
+ V 0 0 0 0 - - - -
58
+ S 0 0 0 0 - - - -
59
+ Q 0 0 0 0 - - - -
60
+ T 0 0 0 0 - - - -
61
+ E 0 0 0 0 - - - -
62
+ T 0 0 0 0 - - - -
63
+ G 0 0 0 0 - - - -
64
+ S 0 0 0 0 - - - -
65
+ W 0 0 0 0 - - - -
66
+ S 0 0 0 0 - - - -
67
+ A 1 0 0 0 B:VAL,284 - - -
68
+ E 3 0 0 0 B:ALA,282;B:GLN,283;B:VAL,284 - - -
69
+ T 2 0 0 0 B:GLN,283;B:VAL,284 - - -
70
+ A 3 0 0 0 B:GLN,283;B:VAL,284;B:GLN,285 - - -
71
+ P 1 0 0 0 B:GLN,283 - - -
72
+ G 0 0 0 0 - - - -
73
+ V 2 0 0 0 B:GLN,285;B:LYS,286 - - -
74
+ H 1 0 0 0 B:LYS,286 - - -
75
+ K 0 0 0 0 - - - -
76
+ R 0 0 0 0 - - - -
77
+ Y 0 0 0 0 - - - -
78
+ F 0 0 0 0 - - - -
79
+ R 0 0 0 0 - - - -
80
+ K 0 0 0 0 - - - -
81
+ I 0 0 0 0 - - - -
82
+ K 0 0 0 0 - - - -
83
+ N 0 0 0 0 - - - -
84
+ L 0 0 0 0 - - - -
85
+ I 0 0 0 0 - - - -
86
+ S 0 0 0 0 - - - -
87
+ A 0 0 0 0 - - - -
88
+ F 0 0 0 0 - - - -
89
+ Q 0 0 0 0 - - - -
90
+ K 0 0 0 0 - - - -
91
+ P 0 0 0 0 - - - -
92
+ D 1 0 0 0 B:LYS,286 - - -
93
+ Q 1 0 0 0 B:LYS,286 - - -
94
+ G 3 0 0 0 B:VAL,284;B:GLN,285;B:LYS,286 - - -
95
+ I 2 0 0 0 B:GLN,283;B:VAL,284 - - -
96
+ V 0 0 0 0 - - - -
97
+ I 0 0 0 0 - - - -
98
+ P 0 0 0 0 - - - -
99
+ L 0 0 0 0 - - - -
100
+ Q 0 0 0 0 - - - -
101
+ Y 0 0 0 0 - - - -
102
+ P 0 0 0 0 - - - -
103
+ V 0 0 0 0 - - - -
104
+ E 0 0 0 0 - - - -
105
+ K 0 0 0 0 - - - -
atlas_1000_analysis/1d4t_A/1d4t_A_corresp.tsv ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ M M 1 1 1 0 0 0 0 0
3
+ D D 2 2 2 0 0 0 0 0
4
+ A A 3 3 3 0 0 0 0 0
5
+ V V 4 4 4 0 0 0 0 0
6
+ A A 5 5 5 0 0 0 0 0
7
+ V V 6 6 6 0 0 0 0 0
8
+ Y Y 7 7 7 0 0 0 0 0
9
+ H H 8 8 8 0 0 0 0 0
10
+ G G 9 9 9 0 0 0 0 0
11
+ K K 10 10 10 0 0 0 0 0
12
+ I I 11 11 11 0 0 0 0 0
13
+ S S 12 12 12 0 0 0 0 0
14
+ R R 13 13 13 0 0 0 0 0
15
+ E E 14 14 14 0 0 0 0 0
16
+ T T 15 15 15 0 0 0 0 0
17
+ G G 16 16 16 0 0 0 0 0
18
+ E E 17 17 17 0 0 0 0 0
19
+ K K 18 18 18 0 0 0 0 0
20
+ L L 19 19 19 0 0 0 0 0
21
+ L L 20 20 20 0 0 0 0 0
22
+ L L 21 21 21 0 0 0 0 0
23
+ A A 22 22 22 0 0 0 0 0
24
+ T T 23 23 23 0 0 0 0 0
25
+ G G 24 24 24 0 0 0 0 0
26
+ L L 25 25 25 0 0 0 0 0
27
+ D D 26 26 26 0 0 0 0 0
28
+ G G 27 27 27 0 0 0 0 0
29
+ S S 28 28 28 0 0 0 0 0
30
+ Y Y 29 29 29 0 0 0 0 0
31
+ L L 30 30 30 0 0 0 0 0
32
+ L L 31 31 31 0 0 0 0 0
33
+ R R 32 32 32 0 0 0 0 0
34
+ D D 33 33 33 0 0 0 0 0
35
+ S S 34 34 34 0 0 0 0 0
36
+ E E 35 35 35 0 0 0 0 0
37
+ S S 36 36 36 0 0 0 0 0
38
+ V V 37 37 37 0 0 0 0 0
39
+ P P 38 38 38 0 0 0 0 0
40
+ G G 39 39 39 0 0 0 0 0
41
+ V V 40 40 40 0 0 0 0 0
42
+ Y Y 41 41 41 0 0 0 0 0
43
+ C C 42 42 42 0 0 0 0 0
44
+ L L 43 43 43 0 0 0 0 0
45
+ C C 44 44 44 0 0 0 0 0
46
+ V V 45 45 45 0 0 0 0 0
47
+ L L 46 46 46 0 0 0 0 0
48
+ Y Y 47 47 47 0 0 0 0 0
49
+ H H 48 48 48 0 0 0 0 0
50
+ G G 49 49 49 0 0 0 0 0
51
+ Y Y 50 50 50 0 0 0 0 0
52
+ I I 51 51 51 0 0 0 0 0
53
+ Y Y 52 52 52 0 0 0 0 0
54
+ T T 53 53 53 0 0 0 0 0
55
+ Y Y 54 54 54 0 0 0 0 0
56
+ R R 55 55 55 0 0 0 0 0
57
+ V V 56 56 56 0 0 0 0 0
58
+ S S 57 57 57 0 0 0 0 0
59
+ Q Q 58 58 58 0 0 0 0 0
60
+ T T 59 59 59 0 0 0 0 0
61
+ E E 60 60 60 0 0 0 0 0
62
+ T T 61 61 61 0 0 0 0 0
63
+ G G 62 62 62 0 0 0 0 0
64
+ S S 63 63 63 0 0 0 0 0
65
+ W W 64 64 64 0 0 0 0 0
66
+ S S 65 65 65 0 0 0 0 0
67
+ A A 66 66 66 0 0 0 0 0
68
+ E E 67 67 67 0 0 0 0 0
69
+ T T 68 68 68 0 0 0 0 0
70
+ A A 69 69 69 0 0 0 0 0
71
+ P P 70 70 70 0 0 0 0 0
72
+ G G 71 71 71 0 0 0 0 0
73
+ V V 72 72 72 0 0 0 0 0
74
+ H H 73 73 73 0 0 0 0 0
75
+ K K 74 74 74 0 0 0 0 0
76
+ R R 75 75 75 0 0 0 0 0
77
+ Y Y 76 76 76 0 0 0 0 0
78
+ F F 77 77 77 0 0 0 0 0
79
+ R R 78 78 78 0 0 0 0 0
80
+ K K 79 79 79 0 0 0 0 0
81
+ I I 80 80 80 0 0 0 0 0
82
+ K K 81 81 81 0 0 0 0 0
83
+ N N 82 82 82 0 0 0 0 0
84
+ L L 83 83 83 0 0 0 0 0
85
+ I I 84 84 84 0 0 0 0 0
86
+ S S 85 85 85 0 0 0 0 0
87
+ A A 86 86 86 0 0 0 0 0
88
+ F F 87 87 87 0 0 0 0 0
89
+ Q Q 88 88 88 0 0 0 0 0
90
+ K K 89 89 89 0 0 0 0 0
91
+ P P 90 90 90 0 0 0 0 0
92
+ D D 91 91 91 0 0 0 0 0
93
+ Q Q 92 92 92 0 0 0 0 0
94
+ G G 93 93 93 0 0 0 0 0
95
+ I I 94 94 94 0 0 0 0 0
96
+ V V 95 95 95 0 0 0 0 0
97
+ I I 96 96 96 0 0 0 0 0
98
+ P P 97 97 97 0 0 0 0 0
99
+ L L 98 98 98 0 0 0 0 0
100
+ Q Q 99 99 99 0 0 0 0 0
101
+ Y Y 100 100 100 0 0 0 0 0
102
+ P P 101 101 101 0 0 0 0 0
103
+ V V 102 102 102 0 0 0 0 0
104
+ E E 103 103 103 0 0 0 0 0
105
+ K K 104 104 104 0 0 0 0 0
atlas_1000_analysis/1d4t_A/1d4t_A_gyrate.tsv ADDED
@@ -0,0 +1,1001 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 13.31 13.29 13.33
3
+ 0.2 13.33 13.33 13.33
4
+ 0.3 13.36 13.41 13.38
5
+ 0.4 13.36 13.5 13.32
6
+ 0.5 13.4 13.44 13.13
7
+ 0.6 13.28 13.4 13.31
8
+ 0.7 13.51 13.43 13.32
9
+ 0.8 13.33 13.38 13.25
10
+ 0.9 13.27 13.53 13.21
11
+ 1.0 13.44 13.4 13.15
12
+ 1.1 13.41 13.38 13.15
13
+ 1.2 13.4 13.31 13.19
14
+ 1.3 13.28 13.32 13.22
15
+ 1.4 13.33 13.32 13.25
16
+ 1.5 13.27 13.39 13.22
17
+ 1.6 13.31 13.44 13.3
18
+ 1.7 13.34 13.41 13.21
19
+ 1.8 13.38 13.46 13.22
20
+ 1.9 13.47 13.44 13.28
21
+ 2.0 13.37 13.35 13.23
22
+ 2.1 13.37 13.35 13.14
23
+ 2.2 13.44 13.43 13.23
24
+ 2.3 13.29 13.44 13.21
25
+ 2.4 13.33 13.41 13.2
26
+ 2.5 13.31 13.42 13.19
27
+ 2.6 13.36 13.41 13.24
28
+ 2.7 13.38 13.4 13.2
29
+ 2.8 13.38 13.43 13.19
30
+ 2.9 13.48 13.44 13.26
31
+ 3.0 13.3 13.35 13.24
32
+ 3.1 13.38 13.38 13.28
33
+ 3.2 13.28 13.45 13.25
34
+ 3.3 13.32 13.39 13.24
35
+ 3.4 13.38 13.38 13.14
36
+ 3.5 13.38 13.31 13.19
37
+ 3.6 13.33 13.34 13.26
38
+ 3.7 13.39 13.33 13.32
39
+ 3.8 13.22 13.36 13.24
40
+ 3.9 13.22 13.32 13.29
41
+ 4.0 13.29 13.25 13.33
42
+ 4.1 13.29 13.2 13.3
43
+ 4.2 13.32 13.16 13.21
44
+ 4.3 13.39 13.07 13.28
45
+ 4.4 13.38 13.15 13.18
46
+ 4.5 13.43 13.16 13.32
47
+ 4.6 13.28 13.16 13.31
48
+ 4.7 13.35 13.26 13.3
49
+ 4.8 13.26 13.33 13.3
50
+ 4.9 13.26 13.35 13.18
51
+ 5.0 13.37 13.34 13.19
52
+ 5.1 13.24 13.23 13.22
53
+ 5.2 13.36 13.32 13.31
54
+ 5.3 13.37 13.42 13.23
55
+ 5.4 13.36 13.32 13.25
56
+ 5.5 13.32 13.33 13.15
57
+ 5.6 13.31 13.43 13.28
58
+ 5.7 13.29 13.48 13.2
59
+ 5.8 13.29 13.32 13.21
60
+ 5.9 13.28 13.29 13.22
61
+ 6.0 13.24 13.34 13.13
62
+ 6.1 13.27 13.27 13.05
63
+ 6.2 13.22 13.14 13.08
64
+ 6.3 13.21 13.13 13.14
65
+ 6.4 13.4 13.18 13.14
66
+ 6.5 13.21 13.38 13.19
67
+ 6.6 13.23 13.24 13.16
68
+ 6.7 13.2 13.28 13.16
69
+ 6.8 13.18 13.24 13.32
70
+ 6.9 13.16 13.16 13.17
71
+ 7.0 13.15 13.25 13.14
72
+ 7.1 13.21 13.24 13.19
73
+ 7.2 13.2 13.24 13.15
74
+ 7.3 13.12 13.3 13.23
75
+ 7.4 13.19 13.19 13.21
76
+ 7.5 13.11 13.18 13.22
77
+ 7.6 13.18 13.18 13.2
78
+ 7.7 13.21 13.26 13.2
79
+ 7.8 13.26 13.15 13.26
80
+ 7.9 13.16 13.14 13.22
81
+ 8.0 13.17 13.21 13.22
82
+ 8.1 13.18 13.22 13.32
83
+ 8.2 13.2 13.25 13.27
84
+ 8.3 13.34 13.13 13.23
85
+ 8.4 13.3 13.15 13.23
86
+ 8.5 13.25 13.14 13.29
87
+ 8.6 13.09 13.22 13.28
88
+ 8.7 13.18 13.22 13.19
89
+ 8.8 13.21 13.26 13.24
90
+ 8.9 13.17 13.27 13.27
91
+ 9.0 13.14 13.29 13.29
92
+ 9.1 13.15 13.34 13.26
93
+ 9.2 13.16 13.17 13.26
94
+ 9.3 13.15 13.19 13.26
95
+ 9.4 13.19 13.24 13.2
96
+ 9.5 13.2 13.17 13.15
97
+ 9.6 13.22 13.19 13.27
98
+ 9.7 13.16 13.24 13.28
99
+ 9.8 13.1 13.19 13.32
100
+ 9.9 13.16 13.28 13.31
101
+ 10.0 13.18 13.19 13.36
102
+ 10.1 13.14 13.21 13.29
103
+ 10.2 13.22 13.25 13.26
104
+ 10.3 13.15 13.26 13.15
105
+ 10.4 13.17 13.28 13.11
106
+ 10.5 13.19 13.29 13.31
107
+ 10.6 13.18 13.23 13.19
108
+ 10.7 13.16 13.37 13.19
109
+ 10.8 13.21 13.25 13.12
110
+ 10.9 13.24 13.29 13.22
111
+ 11.0 13.29 13.25 13.15
112
+ 11.1 13.19 13.28 13.26
113
+ 11.2 13.25 13.21 13.34
114
+ 11.3 13.13 13.19 13.22
115
+ 11.4 13.17 13.22 13.12
116
+ 11.5 13.17 13.18 13.23
117
+ 11.6 13.14 13.21 13.16
118
+ 11.7 13.2 13.23 13.14
119
+ 11.8 13.16 13.21 13.18
120
+ 11.9 13.16 13.28 13.25
121
+ 12.0 13.19 13.18 13.26
122
+ 12.1 13.16 13.16 13.21
123
+ 12.2 13.14 13.24 13.23
124
+ 12.3 13.2 13.25 13.13
125
+ 12.4 13.22 13.18 13.21
126
+ 12.5 13.16 13.29 13.27
127
+ 12.6 13.19 13.22 13.24
128
+ 12.7 13.18 13.1 13.19
129
+ 12.8 13.25 13.19 13.17
130
+ 12.9 13.22 13.26 13.11
131
+ 13.0 13.26 13.14 13.28
132
+ 13.1 13.14 13.16 13.23
133
+ 13.2 13.22 13.05 13.17
134
+ 13.3 13.22 13.11 13.15
135
+ 13.4 13.2 13.17 13.16
136
+ 13.5 13.17 13.11 13.29
137
+ 13.6 13.16 13.1 13.24
138
+ 13.7 13.18 13.24 13.3
139
+ 13.8 13.16 13.31 13.3
140
+ 13.9 13.24 13.25 13.17
141
+ 14.0 13.22 13.13 13.24
142
+ 14.1 13.21 13.13 13.28
143
+ 14.2 13.17 13.15 13.13
144
+ 14.3 13.19 13.16 13.17
145
+ 14.4 13.18 13.17 13.21
146
+ 14.5 13.26 13.24 13.28
147
+ 14.6 13.23 13.28 13.18
148
+ 14.7 13.2 13.12 13.37
149
+ 14.8 13.27 13.22 13.47
150
+ 14.9 13.22 13.26 13.41
151
+ 15.0 13.14 13.23 13.31
152
+ 15.1 13.18 13.18 13.25
153
+ 15.2 13.15 13.32 13.26
154
+ 15.3 13.24 13.21 13.21
155
+ 15.4 13.15 13.31 13.24
156
+ 15.5 13.14 13.46 13.23
157
+ 15.6 13.14 13.41 13.18
158
+ 15.7 13.24 13.35 13.31
159
+ 15.8 13.19 13.35 13.26
160
+ 15.9 13.16 13.23 13.32
161
+ 16.0 13.31 13.16 13.23
162
+ 16.1 13.21 13.2 13.22
163
+ 16.2 13.21 13.25 13.25
164
+ 16.3 13.23 13.25 13.19
165
+ 16.4 13.43 13.28 13.16
166
+ 16.5 13.37 13.24 13.08
167
+ 16.6 13.22 13.22 13.21
168
+ 16.7 13.28 13.19 13.13
169
+ 16.8 13.22 13.28 13.21
170
+ 16.9 13.26 13.17 13.11
171
+ 17.0 13.28 13.26 13.16
172
+ 17.1 13.24 13.25 13.09
173
+ 17.2 13.26 13.23 13.18
174
+ 17.3 13.17 13.23 13.22
175
+ 17.4 13.26 13.25 13.18
176
+ 17.5 13.22 13.16 13.23
177
+ 17.6 13.21 13.21 13.24
178
+ 17.7 13.18 13.21 13.23
179
+ 17.8 13.29 13.16 13.09
180
+ 17.9 13.21 13.17 13.19
181
+ 18.0 13.2 13.13 13.14
182
+ 18.1 13.23 13.14 13.23
183
+ 18.2 13.26 13.05 13.22
184
+ 18.3 13.22 13.22 13.18
185
+ 18.4 13.22 13.25 13.2
186
+ 18.5 13.2 13.39 13.16
187
+ 18.6 13.27 13.31 13.14
188
+ 18.7 13.23 13.27 13.16
189
+ 18.8 13.25 13.21 13.19
190
+ 18.9 13.19 13.28 13.23
191
+ 19.0 13.22 13.25 13.15
192
+ 19.1 13.22 13.22 13.28
193
+ 19.2 13.22 13.31 13.28
194
+ 19.3 13.25 13.23 13.27
195
+ 19.4 13.26 13.36 13.22
196
+ 19.5 13.18 13.22 13.2
197
+ 19.6 13.23 13.26 13.29
198
+ 19.7 13.28 13.27 13.29
199
+ 19.8 13.2 13.23 13.26
200
+ 19.9 13.21 13.22 13.21
201
+ 20.0 13.24 13.25 13.2
202
+ 20.1 13.31 13.25 13.25
203
+ 20.2 13.17 13.17 13.25
204
+ 20.3 13.23 13.18 13.29
205
+ 20.4 13.25 13.19 13.24
206
+ 20.5 13.23 13.2 13.23
207
+ 20.6 13.3 13.23 13.24
208
+ 20.7 13.38 13.25 13.19
209
+ 20.8 13.24 13.22 13.23
210
+ 20.9 13.34 13.23 13.25
211
+ 21.0 13.36 13.17 13.14
212
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996
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997
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998
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1000
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1001
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atlas_1000_analysis/1d4t_A/1d4t_A_pLDDT.tsv ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
+ M 82.41
3
+ D 79.12
4
+ A 84.54
5
+ V 90.39
6
+ A 93.97
7
+ V 97.28
8
+ Y 98.04
9
+ H 98.04
10
+ G 97.25
11
+ K 96.97
12
+ I 98.14
13
+ S 98.25
14
+ R 97.99
15
+ E 98.32
16
+ T 98.47
17
+ G 98.51
18
+ E 98.41
19
+ K 98.5
20
+ L 98.56
21
+ L 98.73
22
+ L 98.44
23
+ A 98.19
24
+ T 97.78
25
+ G 96.85
26
+ L 98.51
27
+ D 98.64
28
+ G 98.44
29
+ S 98.78
30
+ Y 98.8
31
+ L 98.7
32
+ L 98.4
33
+ R 98.29
34
+ D 98.0
35
+ S 98.07
36
+ E 97.38
37
+ S 96.85
38
+ V 97.26
39
+ P 95.92
40
+ G 95.4
41
+ V 97.79
42
+ Y 98.21
43
+ C 98.36
44
+ L 98.52
45
+ C 98.74
46
+ V 98.73
47
+ L 98.83
48
+ Y 98.64
49
+ H 97.93
50
+ G 97.28
51
+ Y 98.22
52
+ I 98.53
53
+ Y 98.28
54
+ T 98.13
55
+ Y 97.82
56
+ R 97.81
57
+ V 97.82
58
+ S 97.55
59
+ Q 96.79
60
+ T 94.68
61
+ E 93.14
62
+ T 93.89
63
+ G 94.97
64
+ S 97.3
65
+ W 97.62
66
+ S 96.92
67
+ A 96.84
68
+ E 95.37
69
+ T 92.16
70
+ A 89.2
71
+ P 90.63
72
+ G 90.0
73
+ V 89.31
74
+ H 89.93
75
+ K 92.17
76
+ R 94.76
77
+ Y 96.94
78
+ F 97.55
79
+ R 96.71
80
+ K 95.8
81
+ I 96.22
82
+ K 96.01
83
+ N 97.36
84
+ L 97.7
85
+ I 97.55
86
+ S 97.62
87
+ A 97.85
88
+ F 98.17
89
+ Q 98.22
90
+ K 97.98
91
+ P 96.65
92
+ D 93.32
93
+ Q 94.16
94
+ G 91.47
95
+ I 95.23
96
+ V 97.01
97
+ I 98.36
98
+ P 98.62
99
+ L 98.65
100
+ Q 98.34
101
+ Y 98.48
102
+ P 98.27
103
+ V 98.33
104
+ E 94.97
105
+ K 88.56
atlas_1000_analysis/1d4t_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
+
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