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  1. .gitattributes +148 -0
  2. atlas_1000_analysis/1b25_D/1b25_D_R1.tpr +3 -0
  3. atlas_1000_analysis/1b25_D/1b25_D_R1.xtc +3 -0
  4. atlas_1000_analysis/1b25_D/1b25_D_R2.tpr +3 -0
  5. atlas_1000_analysis/1b25_D/1b25_D_R2.xtc +3 -0
  6. atlas_1000_analysis/1b25_D/1b25_D_R3.tpr +3 -0
  7. atlas_1000_analysis/1b25_D/1b25_D_R3.xtc +3 -0
  8. atlas_1000_analysis/1dj0_B/1dj0_B_Bfactor.tsv +265 -0
  9. atlas_1000_analysis/1dj0_B/1dj0_B_RMSD.tsv +1002 -0
  10. atlas_1000_analysis/1dj0_B/1dj0_B_RMSF.tsv +265 -0
  11. atlas_1000_analysis/1dj0_B/1dj0_B_contacts.tsv +265 -0
  12. atlas_1000_analysis/1dj0_B/1dj0_B_corresp.tsv +265 -0
  13. atlas_1000_analysis/1dj0_B/1dj0_B_pLDDT.tsv +265 -0
  14. atlas_1000_analysis/1dj0_B/README.txt +40 -0
  15. atlas_1000_analysis/1dj0_B/extract.done +1 -0
  16. atlas_1000_analysis/1egw_B/1egw_B_R1.tpr +3 -0
  17. atlas_1000_analysis/1egw_B/1egw_B_R1.xtc +3 -0
  18. atlas_1000_analysis/1egw_B/1egw_B_R2.tpr +3 -0
  19. atlas_1000_analysis/1egw_B/1egw_B_R2.xtc +3 -0
  20. atlas_1000_analysis/1egw_B/1egw_B_R3.tpr +3 -0
  21. atlas_1000_analysis/1egw_B/1egw_B_R3.xtc +3 -0
  22. atlas_1000_analysis/1j0p_A/1j0p_A.pdb +0 -0
  23. atlas_1000_analysis/1j0p_A/1j0p_A_Bfactor.tsv +109 -0
  24. atlas_1000_analysis/1j0p_A/1j0p_A_Neq.tsv +109 -0
  25. atlas_1000_analysis/1j0p_A/1j0p_A_RMSD.tsv +1002 -0
  26. atlas_1000_analysis/1j0p_A/1j0p_A_RMSF.tsv +109 -0
  27. atlas_1000_analysis/1j0p_A/1j0p_A_contacts.tsv +109 -0
  28. atlas_1000_analysis/1j0p_A/1j0p_A_corresp.tsv +109 -0
  29. atlas_1000_analysis/1j0p_A/1j0p_A_gyrate.tsv +1001 -0
  30. atlas_1000_analysis/1j0p_A/1j0p_A_pLDDT.tsv +109 -0
  31. atlas_1000_analysis/1j0p_A/README.txt +40 -0
  32. atlas_1000_analysis/1j0p_A/extract.done +1 -0
  33. atlas_1000_analysis/1jyo_B/1jyo_B_R1.tpr +3 -0
  34. atlas_1000_analysis/1jyo_B/1jyo_B_R1.xtc +3 -0
  35. atlas_1000_analysis/1jyo_B/1jyo_B_R2.tpr +3 -0
  36. atlas_1000_analysis/1jyo_B/1jyo_B_R2.xtc +3 -0
  37. atlas_1000_analysis/1jyo_B/1jyo_B_R3.tpr +3 -0
  38. atlas_1000_analysis/1jyo_B/1jyo_B_R3.xtc +3 -0
  39. atlas_1000_analysis/1msc_A/1msc_A_R1.tpr +3 -0
  40. atlas_1000_analysis/1msc_A/1msc_A_R1.xtc +3 -0
  41. atlas_1000_analysis/1msc_A/1msc_A_R2.tpr +3 -0
  42. atlas_1000_analysis/1msc_A/1msc_A_R2.xtc +3 -0
  43. atlas_1000_analysis/1msc_A/1msc_A_R3.tpr +3 -0
  44. atlas_1000_analysis/1msc_A/1msc_A_R3.xtc +3 -0
  45. atlas_1000_analysis/1qlm_A/1qlm_A_R1.tpr +3 -0
  46. atlas_1000_analysis/1qlm_A/1qlm_A_R1.xtc +3 -0
  47. atlas_1000_analysis/1qlm_A/1qlm_A_R2.tpr +3 -0
  48. atlas_1000_analysis/1qlm_A/1qlm_A_R2.xtc +3 -0
  49. atlas_1000_analysis/1qlm_A/1qlm_A_R3.tpr +3 -0
  50. atlas_1000_analysis/1qlm_A/1qlm_A_R3.xtc +3 -0
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9
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11
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12
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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
+ 1.6 1.15 0.95 1.06
19
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20
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21
+ 1.9 1.43 0.9 1.04
22
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23
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24
+ 2.2 1.09 1.03 0.86
25
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26
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27
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28
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29
+ 2.7 1.23 0.91 1.15
30
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31
+ 2.9 1.29 1.14 0.98
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
+ 3.5 1.62 1.02 0.86
38
+ 3.6 1.32 0.9 0.9
39
+ 3.7 1.32 0.87 0.97
40
+ 3.8 1.25 1.09 0.96
41
+ 3.9 1.18 0.99 1.16
42
+ 4.0 1.27 1.03 0.9
43
+ 4.1 1.04 0.85 1.01
44
+ 4.2 1.2 0.84 0.91
45
+ 4.3 1.32 0.95 1.03
46
+ 4.4 1.09 0.93 1.09
47
+ 4.5 1.19 0.98 0.93
48
+ 4.6 1.15 1.0 1.12
49
+ 4.7 1.27 0.88 1.03
50
+ 4.8 1.33 1.1 0.88
51
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52
+ 5.0 1.28 1.01 1.01
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
+ 5.9 1.14 1.01 1.07
62
+ 6.0 1.24 1.11 1.13
63
+ 6.1 1.28 1.2 0.92
64
+ 6.2 1.33 1.08 0.87
65
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66
+ 6.4 1.25 0.99 1.0
67
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68
+ 6.6 1.19 1.07 0.92
69
+ 6.7 1.15 1.1 1.0
70
+ 6.8 1.12 1.35 1.11
71
+ 6.9 1.21 1.09 1.06
72
+ 7.0 1.22 1.06 0.87
73
+ 7.1 1.3 1.04 1.0
74
+ 7.2 1.37 0.98 1.08
75
+ 7.3 1.42 1.08 0.95
76
+ 7.4 1.2 1.16 0.96
77
+ 7.5 1.49 1.06 1.24
78
+ 7.6 1.36 1.16 0.98
79
+ 7.7 1.52 1.14 1.02
80
+ 7.8 1.37 1.17 1.1
81
+ 7.9 1.31 1.12 0.89
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
+ 10.7 1.29 1.3 1.26
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
+ 13.8 1.53 1.36 1.51
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
+ 14.7 1.67 1.32 1.25
150
+ 14.8 1.72 1.25 1.47
151
+ 14.9 1.68 1.2 1.52
152
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153
+ 15.1 1.6 1.34 1.46
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
+ 16.3 1.55 1.4 1.34
166
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167
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168
+ 16.6 1.47 1.29 1.35
169
+ 16.7 1.49 1.36 1.43
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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atlas_1000_analysis/1dj0_B/1dj0_B_RMSF.tsv ADDED
@@ -0,0 +1,265 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ P 2.81 2.38 2.95
3
+ P 2.18 1.6 1.88
4
+ V 1.35 1.02 1.18
5
+ Y 1.09 0.77 0.91
6
+ K 0.68 0.6 0.68
7
+ I 0.53 0.49 0.51
8
+ A 0.48 0.45 0.51
9
+ L 0.46 0.43 0.49
10
+ G 0.58 0.5 0.57
11
+ I 0.66 0.55 0.56
12
+ E 0.81 0.6 0.66
13
+ Y 0.99 0.67 0.71
14
+ D 1.08 0.72 0.68
15
+ G 1.09 0.76 0.79
16
+ S 1.2 0.88 0.84
17
+ K 1.32 1.22 1.13
18
+ Y 1.22 1.12 1.09
19
+ Y 1.36 1.22 1.17
20
+ G 1.21 1.19 1.07
21
+ W 1.08 1.02 1.04
22
+ Q 1.27 1.45 1.35
23
+ R 1.54 1.69 1.71
24
+ Q 2.09 2.09 2.3
25
+ N 2.83 2.33 2.5
26
+ E 2.72 2.43 2.67
27
+ V 2.22 2.0 2.26
28
+ R 1.79 1.64 1.88
29
+ S 1.36 1.07 1.39
30
+ V 1.09 0.86 1.08
31
+ Q 0.99 0.78 0.98
32
+ E 1.14 0.86 1.16
33
+ K 1.03 0.8 1.01
34
+ L 0.8 0.64 0.79
35
+ E 0.9 0.7 0.91
36
+ K 1.03 0.82 1.08
37
+ A 0.85 0.72 0.88
38
+ L 0.76 0.64 0.78
39
+ S 1.0 0.8 1.06
40
+ Q 1.09 0.9 1.19
41
+ V 1.0 0.81 1.06
42
+ A 1.03 0.82 1.09
43
+ N 1.28 1.02 1.41
44
+ E 1.3 1.03 1.38
45
+ P 1.25 0.96 1.29
46
+ I 0.97 0.76 0.97
47
+ T 1.02 0.77 0.98
48
+ V 0.81 0.65 0.8
49
+ F 0.87 0.71 0.9
50
+ C 0.93 0.74 0.95
51
+ A 0.96 0.74 1.04
52
+ G 1.3 1.06 1.35
53
+ R 1.09 0.84 1.26
54
+ T 0.95 0.79 1.01
55
+ D 1.1 0.9 0.93
56
+ A 1.3 0.9 1.0
57
+ G 1.13 0.78 0.84
58
+ V 0.8 0.58 0.58
59
+ H 0.77 0.53 0.52
60
+ G 1.02 0.81 0.91
61
+ T 0.99 0.74 0.86
62
+ G 0.89 0.69 0.79
63
+ Q 0.77 0.56 0.69
64
+ V 0.67 0.52 0.68
65
+ V 0.59 0.5 0.6
66
+ H 0.52 0.47 0.53
67
+ F 0.61 0.53 0.59
68
+ E 0.8 0.65 0.74
69
+ T 0.91 0.74 0.86
70
+ T 1.15 0.93 1.13
71
+ A 1.13 0.9 1.57
72
+ L 1.22 0.94 1.48
73
+ R 1.12 0.87 1.15
74
+ K 1.23 0.94 1.15
75
+ D 1.06 0.84 0.98
76
+ A 1.11 0.88 1.08
77
+ A 0.98 0.78 0.98
78
+ W 0.7 0.6 0.68
79
+ T 0.72 0.63 0.7
80
+ L 0.92 0.78 0.91
81
+ G 0.91 0.78 0.93
82
+ V 0.7 0.62 0.7
83
+ N 0.75 0.66 0.7
84
+ A 0.97 0.82 0.94
85
+ N 0.98 0.81 0.92
86
+ L 0.89 0.73 0.78
87
+ P 1.09 0.86 0.9
88
+ G 1.14 1.0 0.91
89
+ D 1.08 0.84 0.84
90
+ I 0.82 0.64 0.62
91
+ A 0.69 0.62 0.57
92
+ V 0.56 0.56 0.5
93
+ R 0.73 0.61 0.65
94
+ W 0.7 0.58 0.68
95
+ V 0.61 0.54 0.62
96
+ K 0.66 0.53 0.61
97
+ T 0.68 0.57 0.62
98
+ V 0.74 0.64 0.68
99
+ P 0.94 0.84 0.91
100
+ D 1.06 0.95 1.02
101
+ D 1.08 0.98 1.11
102
+ F 0.79 0.7 0.84
103
+ H 0.73 0.64 0.77
104
+ A 0.68 0.58 0.69
105
+ R 0.83 0.73 0.83
106
+ F 0.86 0.75 0.87
107
+ S 0.78 0.62 0.79
108
+ A 0.75 0.64 0.77
109
+ T 0.8 0.69 0.83
110
+ A 0.65 0.59 0.63
111
+ R 0.62 0.56 0.58
112
+ R 0.57 0.51 0.51
113
+ Y 0.54 0.48 0.46
114
+ R 0.55 0.46 0.44
115
+ Y 0.54 0.43 0.41
116
+ I 0.6 0.5 0.49
117
+ I 0.56 0.53 0.51
118
+ Y 0.63 0.64 0.62
119
+ N 0.69 0.75 0.7
120
+ H 1.06 1.03 1.02
121
+ R 1.43 1.27 1.2
122
+ L 1.68 1.43 1.54
123
+ R 1.78 1.3 1.54
124
+ P 1.96 1.15 1.44
125
+ A 2.87 1.61 2.09
126
+ V 3.63 1.25 1.73
127
+ L 3.94 1.0 1.27
128
+ S 3.14 0.97 1.39
129
+ K 2.11 0.88 1.22
130
+ G 2.52 0.8 0.85
131
+ V 1.33 0.68 0.68
132
+ T 1.07 0.68 0.68
133
+ H 0.9 0.75 0.71
134
+ F 0.92 0.82 0.72
135
+ Y 1.13 0.98 0.89
136
+ E 1.23 1.13 1.0
137
+ P 1.03 1.15 0.98
138
+ L 0.7 0.72 0.64
139
+ D 0.68 0.67 0.7
140
+ A 0.64 0.62 0.64
141
+ E 0.75 0.69 0.7
142
+ R 0.7 0.66 0.67
143
+ M 0.49 0.51 0.51
144
+ H 0.53 0.52 0.53
145
+ R 0.65 0.64 0.66
146
+ A 0.59 0.61 0.63
147
+ A 0.56 0.55 0.6
148
+ Q 0.64 0.6 0.62
149
+ C 0.72 0.67 0.71
150
+ L 0.63 0.55 0.57
151
+ L 0.68 0.62 0.61
152
+ G 0.74 0.7 0.68
153
+ E 0.73 0.73 0.7
154
+ N 0.7 0.66 0.71
155
+ D 0.75 0.69 0.77
156
+ F 0.69 0.61 0.66
157
+ T 0.82 0.69 0.76
158
+ S 0.8 0.62 0.71
159
+ F 0.71 0.6 0.63
160
+ R 0.86 0.78 0.76
161
+ A 1.19 1.13 0.92
162
+ V 1.6 1.58 1.37
163
+ Q 1.8 1.84 1.44
164
+ C 1.64 1.9 1.55
165
+ Q 2.04 1.85 2.46
166
+ S 1.67 1.58 2.33
167
+ R 1.72 1.57 1.68
168
+ T 1.27 1.34 1.1
169
+ P 1.39 1.31 0.91
170
+ W 0.88 0.88 0.82
171
+ R 0.69 0.67 0.68
172
+ N 0.62 0.61 0.61
173
+ V 0.55 0.52 0.51
174
+ M 0.63 0.6 0.58
175
+ H 0.65 0.63 0.61
176
+ I 0.56 0.59 0.57
177
+ N 0.54 0.53 0.53
178
+ V 0.48 0.47 0.46
179
+ T 0.65 0.57 0.58
180
+ R 0.76 0.67 0.68
181
+ H 1.05 0.86 0.87
182
+ G 1.3 1.12 1.12
183
+ P 0.9 0.85 0.84
184
+ Y 0.67 0.64 0.62
185
+ V 0.53 0.49 0.48
186
+ V 0.55 0.47 0.46
187
+ V 0.47 0.42 0.39
188
+ D 0.5 0.44 0.42
189
+ I 0.45 0.44 0.4
190
+ K 0.54 0.49 0.45
191
+ A 0.56 0.53 0.5
192
+ N 0.66 0.62 0.62
193
+ A 0.75 0.67 0.69
194
+ F 0.86 0.66 0.68
195
+ V 1.31 0.94 0.79
196
+ H 1.18 1.1 0.85
197
+ H 0.87 0.75 0.7
198
+ M 0.69 0.62 0.56
199
+ V 0.59 0.52 0.48
200
+ R 0.65 0.54 0.51
201
+ N 0.6 0.54 0.52
202
+ I 0.52 0.47 0.44
203
+ V 0.54 0.49 0.42
204
+ G 0.64 0.58 0.53
205
+ S 0.58 0.55 0.53
206
+ L 0.52 0.51 0.48
207
+ M 0.61 0.6 0.56
208
+ E 0.7 0.72 0.67
209
+ V 0.64 0.69 0.64
210
+ G 0.6 0.63 0.6
211
+ A 0.73 0.77 0.72
212
+ H 0.86 0.89 0.83
213
+ N 0.94 0.96 0.89
214
+ Q 0.88 0.92 0.88
215
+ P 0.94 0.98 0.97
216
+ E 0.85 0.9 0.88
217
+ S 0.89 0.93 0.9
218
+ W 0.85 0.8 0.81
219
+ I 0.69 0.65 0.67
220
+ A 0.78 0.73 0.78
221
+ E 0.93 0.78 0.86
222
+ L 0.84 0.66 0.76
223
+ L 0.72 0.61 0.75
224
+ A 0.9 0.77 0.9
225
+ A 1.01 0.82 0.92
226
+ K 0.97 0.78 0.89
227
+ D 1.13 0.92 0.92
228
+ R 1.29 1.0 0.83
229
+ T 1.62 1.22 0.98
230
+ L 1.45 1.12 0.94
231
+ A 1.16 0.88 0.75
232
+ A 1.39 0.96 0.71
233
+ A 1.15 0.95 0.78
234
+ T 0.98 0.8 0.69
235
+ A 0.83 0.64 0.62
236
+ K 1.0 0.71 0.66
237
+ A 1.15 0.8 0.73
238
+ E 1.14 0.83 0.82
239
+ G 0.89 0.68 0.71
240
+ L 0.63 0.51 0.51
241
+ Y 0.62 0.49 0.49
242
+ L 0.61 0.52 0.53
243
+ V 0.64 0.51 0.57
244
+ A 0.75 0.59 0.76
245
+ V 0.8 0.63 0.88
246
+ D 0.79 0.64 0.84
247
+ Y 0.76 0.64 0.8
248
+ P 0.92 0.8 0.93
249
+ D 1.07 0.91 1.12
250
+ R 1.07 0.91 1.08
251
+ Y 0.91 0.78 1.02
252
+ D 1.09 0.94 1.07
253
+ L 0.72 0.66 0.8
254
+ P 0.76 0.75 0.86
255
+ K 1.13 1.04 1.19
256
+ P 1.62 1.7 1.66
257
+ P 1.59 1.33 1.24
258
+ M 1.32 1.04 1.2
259
+ G 1.35 1.05 1.11
260
+ P 1.19 1.02 1.2
261
+ L 1.42 1.34 1.49
262
+ F 1.55 1.82 1.98
263
+ L 1.67 1.78 2.16
264
+ A 3.16 3.19 3.79
265
+ D 5.0 4.95 5.42
atlas_1000_analysis/1dj0_B/1dj0_B_contacts.tsv ADDED
@@ -0,0 +1,265 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ P 0 0 0 0 - - - -
3
+ P 0 0 0 0 - - - -
4
+ V 0 0 0 0 - - - -
5
+ Y 0 0 0 0 - - - -
6
+ K 0 0 0 0 - - - -
7
+ I 0 0 0 0 - - - -
8
+ A 0 0 0 0 - - - -
9
+ L 0 0 0 0 - - - -
10
+ G 0 0 0 0 - - - -
11
+ I 0 0 0 0 - - - -
12
+ E 2 0 0 0 A:ALA,130;A:VAL,131 - - -
13
+ Y 2 0 0 0 A:ALA,130;A:VAL,131 - - -
14
+ D 2 0 0 0 A:ALA,130;A:VAL,131 - - -
15
+ G 0 0 0 0 - - - -
16
+ S 0 0 0 0 - - - -
17
+ K 0 0 0 0 - - - -
18
+ Y 0 0 0 0 - - - -
19
+ Y 0 0 0 0 - - - -
20
+ G 0 0 0 0 - - - -
21
+ W 0 0 0 0 - - - -
22
+ Q 0 0 0 0 - - - -
23
+ R 0 0 0 0 - - - -
24
+ Q 0 0 0 0 - - - -
25
+ N 0 0 0 0 - - - -
26
+ E 0 0 0 0 - - - -
27
+ V 0 0 0 0 - - - -
28
+ R 0 0 0 0 - - - -
29
+ S 0 0 0 0 - - - -
30
+ V 0 0 0 0 - - - -
31
+ Q 0 0 0 0 - - - -
32
+ E 0 0 0 0 - - - -
33
+ K 0 0 0 0 - - - -
34
+ L 0 0 0 0 - - - -
35
+ E 0 0 0 0 - - - -
36
+ K 0 0 0 0 - - - -
37
+ A 0 0 0 0 - - - -
38
+ L 0 0 0 0 - - - -
39
+ S 0 0 0 0 - - - -
40
+ Q 0 0 0 0 - - - -
41
+ V 0 0 0 0 - - - -
42
+ A 0 0 0 0 - - - -
43
+ N 0 0 0 0 - - - -
44
+ E 0 0 0 0 - - - -
45
+ P 0 0 0 0 - - - -
46
+ I 0 0 0 0 - - - -
47
+ T 0 0 0 0 - - - -
48
+ V 0 0 0 0 - - - -
49
+ F 0 0 0 0 - - - -
50
+ C 0 0 0 0 - - - -
51
+ A 0 0 0 0 - - - -
52
+ G 0 0 0 0 - - - -
53
+ R 0 0 0 0 - - - -
54
+ T 0 0 0 0 - - - -
55
+ D 0 0 0 0 - - - -
56
+ A 0 0 0 0 - - - -
57
+ G 0 0 0 0 - - - -
58
+ V 0 0 0 0 - - - -
59
+ H 0 0 0 0 - - - -
60
+ G 1 0 0 0 A:VAL,131 - - -
61
+ T 1 0 0 0 A:VAL,131 - - -
62
+ G 0 0 0 0 - - - -
63
+ Q 0 0 0 0 - - - -
64
+ V 0 0 0 0 - - - -
65
+ V 0 0 0 0 - - - -
66
+ H 0 0 0 0 - - - -
67
+ F 0 0 0 0 - - - -
68
+ E 0 0 0 0 - - - -
69
+ T 0 0 0 0 - - - -
70
+ T 0 0 0 0 - - - -
71
+ A 0 0 0 0 - - - -
72
+ L 0 0 0 0 - - - -
73
+ R 0 0 0 0 - - - -
74
+ K 0 0 0 0 - - - -
75
+ D 0 0 0 0 - - - -
76
+ A 0 0 0 0 - - - -
77
+ A 0 0 0 0 - - - -
78
+ W 0 0 0 0 - - - -
79
+ T 1 0 0 0 A:LEU,127 - - -
80
+ L 1 0 0 0 A:LEU,127 - - -
81
+ G 0 0 0 0 - - - -
82
+ V 0 0 0 0 - - - -
83
+ N 1 0 0 0 A:ARG,128 - - -
84
+ A 1 0 0 0 A:ARG,128 - - -
85
+ N 0 0 0 0 - - - -
86
+ L 1 0 0 0 A:ARG,128 - - -
87
+ P 1 0 0 0 A:ARG,128 - - -
88
+ G 3 0 0 0 A:ARG,128;A:PRO,129;A:SER,133 - - -
89
+ D 4 0 0 0 A:ARG,128;A:PRO,129;A:ALA,130;A:SER,133 - - -
90
+ I 2 0 0 0 A:ARG,128;A:ALA,130 - - -
91
+ A 3 0 0 0 A:ARG,128;A:PRO,129;A:ALA,130 - - -
92
+ V 1 0 0 0 A:LEU,127 - - -
93
+ R 2 0 0 0 A:HIS,125;A:LEU,127 - - -
94
+ W 1 0 0 0 A:LEU,127 - - -
95
+ V 0 0 0 0 - - - -
96
+ K 0 0 0 0 - - - -
97
+ T 0 0 0 0 - - - -
98
+ V 0 0 0 0 - - - -
99
+ P 0 0 0 0 - - - -
100
+ D 0 0 0 0 - - - -
101
+ D 0 0 0 0 - - - -
102
+ F 0 0 0 0 - - - -
103
+ H 0 0 0 0 - - - -
104
+ A 0 0 0 0 - - - -
105
+ R 0 0 0 0 - - - -
106
+ F 0 0 0 0 - - - -
107
+ S 0 0 0 0 - - - -
108
+ A 0 0 0 0 - - - -
109
+ T 0 0 0 0 - - - -
110
+ A 0 0 0 0 - - - -
111
+ R 0 0 0 0 - - - -
112
+ R 0 0 0 0 - - - -
113
+ Y 0 0 0 0 - - - -
114
+ R 0 0 0 0 - - - -
115
+ Y 0 0 0 0 - - - -
116
+ I 1 0 0 0 A:PHE,267 - - -
117
+ I 0 0 0 0 - - - -
118
+ Y 0 0 0 0 - - - -
119
+ N 0 0 0 0 - - - -
120
+ H 0 0 0 0 - - - -
121
+ R 1 0 0 0 A:LEU,85 - - -
122
+ L 3 0 0 0 A:LEU,85;A:ASN,88;A:VAL,97 - - -
123
+ R 2 0 0 0 A:ASN,88;A:ALA,96 - - -
124
+ P 2 0 0 0 A:GLU,17;A:ALA,96 - - -
125
+ A 7 0 0 0 A:GLU,17;A:TYR,18;A:ASP,19;A:GLY,93;A:ASP,94;A:ILE,95;A:ALA,96 - - -
126
+ V 4 0 0 0 A:GLU,17;A:TYR,18;A:ASP,19;A:LEU,266 - - -
127
+ L 3 0 0 0 A:ASP,19;A:LEU,132;A:LEU,266 - - -
128
+ S 1 0 0 0 A:GLY,93 - - -
129
+ K 0 0 0 0 - - - -
130
+ G 0 0 0 0 - - - -
131
+ V 0 0 0 0 - - - -
132
+ T 0 0 0 0 - - - -
133
+ H 0 0 0 0 - - - -
134
+ F 0 0 0 0 - - - -
135
+ Y 0 0 0 0 - - - -
136
+ E 0 0 0 0 - - - -
137
+ P 0 0 0 0 - - - -
138
+ L 0 0 0 0 - - - -
139
+ D 0 0 0 0 - - - -
140
+ A 0 0 0 0 - - - -
141
+ E 0 0 0 0 - - - -
142
+ R 0 0 0 0 - - - -
143
+ M 0 0 0 0 - - - -
144
+ H 0 0 0 0 - - - -
145
+ R 0 0 0 0 - - - -
146
+ A 0 0 0 0 - - - -
147
+ A 0 0 0 0 - - - -
148
+ Q 0 0 0 0 - - - -
149
+ C 0 0 0 0 - - - -
150
+ L 0 0 0 0 - - - -
151
+ L 0 0 0 0 - - - -
152
+ G 0 0 0 0 - - - -
153
+ E 0 0 0 0 - - - -
154
+ N 0 0 0 0 - - - -
155
+ D 0 0 0 0 - - - -
156
+ F 0 0 0 0 - - - -
157
+ T 0 0 0 0 - - - -
158
+ S 0 0 0 0 - - - -
159
+ F 0 0 0 0 - - - -
160
+ R 0 0 0 0 - - - -
161
+ A 0 0 0 0 - - - -
162
+ V 0 0 0 0 - - - -
163
+ Q 0 0 0 0 - - - -
164
+ C 0 0 0 0 - - - -
165
+ Q 0 0 0 0 - - - -
166
+ S 0 0 0 0 - - - -
167
+ R 0 0 0 0 - - - -
168
+ T 0 0 0 0 - - - -
169
+ P 0 0 0 0 - - - -
170
+ W 0 0 0 0 - - - -
171
+ R 0 0 0 0 - - - -
172
+ N 0 0 0 0 - - - -
173
+ V 0 0 0 0 - - - -
174
+ M 0 0 0 0 - - - -
175
+ H 0 0 0 0 - - - -
176
+ I 0 0 0 0 - - - -
177
+ N 0 0 0 0 - - - -
178
+ V 0 0 0 0 - - - -
179
+ T 0 0 0 0 - - - -
180
+ R 0 0 0 0 - - - -
181
+ H 1 0 0 0 A:PHE,267 - - -
182
+ G 1 0 0 0 A:PRO,262 - - -
183
+ P 1 0 0 0 A:PRO,262 - - -
184
+ Y 1 0 0 0 A:PHE,267 - - -
185
+ V 0 0 0 0 - - - -
186
+ V 0 0 0 0 - - - -
187
+ V 0 0 0 0 - - - -
188
+ D 0 0 0 0 - - - -
189
+ I 0 0 0 0 - - - -
190
+ K 0 0 0 0 - - - -
191
+ A 0 0 0 0 - - - -
192
+ N 0 0 0 0 - - - -
193
+ A 0 0 0 0 - - - -
194
+ F 0 0 0 0 - - - -
195
+ V 0 0 0 0 - - - -
196
+ H 0 0 0 0 - - - -
197
+ H 0 0 1 0 - - B:CL,601 -
198
+ M 0 0 1 0 - - B:CL,601 -
199
+ V 0 0 1 0 - - B:CL,601 -
200
+ R 0 0 1 0 - - B:CL,601 -
201
+ N 0 0 0 0 - - - -
202
+ I 0 0 0 0 - - - -
203
+ V 0 0 0 0 - - - -
204
+ G 0 0 0 0 - - - -
205
+ S 0 0 0 0 - - - -
206
+ L 0 0 0 0 - - - -
207
+ M 0 0 0 0 - - - -
208
+ E 0 0 0 0 - - - -
209
+ V 0 0 0 0 - - - -
210
+ G 0 0 0 0 - - - -
211
+ A 0 0 0 0 - - - -
212
+ H 0 0 0 0 - - - -
213
+ N 0 0 0 0 - - - -
214
+ Q 0 0 0 0 - - - -
215
+ P 0 0 0 0 - - - -
216
+ E 0 0 0 0 - - - -
217
+ S 0 0 0 0 - - - -
218
+ W 0 0 0 0 - - - -
219
+ I 0 0 0 0 - - - -
220
+ A 0 0 0 0 - - - -
221
+ E 0 0 0 0 - - - -
222
+ L 0 0 0 0 - - - -
223
+ L 0 0 0 0 - - - -
224
+ A 0 0 0 0 - - - -
225
+ A 0 0 0 0 - - - -
226
+ K 0 0 0 0 - - - -
227
+ D 0 0 0 0 - - - -
228
+ R 0 0 0 0 - - - -
229
+ T 0 0 0 0 - - - -
230
+ L 0 0 0 0 - - - -
231
+ A 0 0 0 0 - - - -
232
+ A 0 0 0 0 - - - -
233
+ A 0 0 0 0 - - - -
234
+ T 0 0 0 0 - - - -
235
+ A 0 0 0 0 - - - -
236
+ K 0 0 0 0 - - - -
237
+ A 0 0 0 0 - - - -
238
+ E 0 0 0 0 - - - -
239
+ G 0 0 0 0 - - - -
240
+ L 0 0 0 0 - - - -
241
+ Y 0 0 0 0 - - - -
242
+ L 0 0 0 0 - - - -
243
+ V 0 0 0 0 - - - -
244
+ A 0 0 0 0 - - - -
245
+ V 0 0 0 0 - - - -
246
+ D 0 0 0 0 - - - -
247
+ Y 0 0 0 0 - - - -
248
+ P 0 0 0 0 - - - -
249
+ D 0 0 0 0 - - - -
250
+ R 0 0 0 0 - - - -
251
+ Y 0 0 0 0 - - - -
252
+ D 0 0 0 0 - - - -
253
+ L 0 0 0 0 - - - -
254
+ P 0 0 0 0 - - - -
255
+ K 0 0 0 0 - - - -
256
+ P 0 0 0 0 - - - -
257
+ P 0 0 0 0 - - - -
258
+ M 0 0 0 0 - - - -
259
+ G 0 0 0 0 - - - -
260
+ P 2 0 0 0 A:VAL,131;A:PHE,267 - - -
261
+ L 3 0 0 0 A:VAL,131;A:TYR,189;A:PHE,267 - - -
262
+ F 4 0 0 0 A:HIS,186;A:TYR,189;A:PHE,267;A:LEU,268 - - -
263
+ L 1 0 0 0 A:PHE,267 - - -
264
+ A 0 0 0 0 - - - -
265
+ D 0 0 0 0 - - - -
atlas_1000_analysis/1dj0_B/1dj0_B_corresp.tsv ADDED
@@ -0,0 +1,265 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ P P 7 1 1 0 0 0 0 0
3
+ P P 8 2 2 0 0 0 0 0
4
+ V V 9 3 3 0 0 0 0 0
5
+ Y Y 10 4 4 0 0 0 0 0
6
+ K K 11 5 5 0 0 0 0 0
7
+ I I 12 6 6 0 0 0 0 0
8
+ A A 13 7 7 0 0 0 0 0
9
+ L L 14 8 8 0 0 0 0 0
10
+ G G 15 9 9 0 0 0 0 0
11
+ I I 16 10 10 0 0 0 0 0
12
+ E E 17 11 11 0 0 0 0 0
13
+ Y Y 18 12 12 0 0 0 0 0
14
+ D D 19 13 13 0 0 0 0 0
15
+ G G 20 14 14 0 0 0 0 0
16
+ S S 21 15 15 0 0 0 0 0
17
+ K K 22 16 16 0 0 0 0 0
18
+ Y Y 23 17 17 0 0 0 0 0
19
+ Y Y 24 18 18 0 0 0 0 0
20
+ G G 25 19 19 0 0 0 0 0
21
+ W W 26 20 20 0 0 0 0 0
22
+ Q Q 27 21 21 0 0 0 0 0
23
+ R R 28 22 22 0 0 0 0 0
24
+ Q Q 29 23 23 0 0 0 0 0
25
+ N N 30 24 24 0 0 0 0 0
26
+ E E 31 25 25 0 0 0 0 0
27
+ V V 32 26 26 0 0 0 0 0
28
+ R R 33 27 27 0 0 0 0 0
29
+ S S 34 28 28 0 0 0 0 0
30
+ V V 35 29 29 0 0 0 0 0
31
+ Q Q 36 30 30 0 0 0 0 0
32
+ E E 37 31 31 0 0 0 0 0
33
+ K K 38 32 32 0 0 0 0 0
34
+ L L 39 33 33 0 0 0 0 0
35
+ E E 40 34 34 0 0 0 0 0
36
+ K K 41 35 35 0 0 0 0 0
37
+ A A 42 36 36 0 0 0 0 0
38
+ L L 43 37 37 0 0 0 0 0
39
+ S S 44 38 38 0 0 0 0 0
40
+ Q Q 45 39 39 0 0 0 0 0
41
+ V V 46 40 40 0 0 0 0 0
42
+ A A 47 41 41 0 0 0 0 0
43
+ N N 48 42 42 0 0 0 0 0
44
+ E E 49 43 43 0 0 0 0 0
45
+ P P 50 44 44 0 0 0 0 0
46
+ I I 51 45 45 0 0 0 0 0
47
+ T T 52 46 46 0 0 0 0 0
48
+ V V 53 47 47 0 0 0 0 0
49
+ F F 54 48 48 0 0 0 0 0
50
+ C C 55 49 49 0 0 0 0 0
51
+ A A 56 50 50 0 0 0 0 0
52
+ G G 57 51 51 0 0 0 0 0
53
+ R R 58 52 52 0 0 0 0 0
54
+ T T 59 53 53 0 0 0 0 0
55
+ D D 60 54 54 0 0 0 0 0
56
+ A A 61 55 55 0 0 0 0 0
57
+ G G 62 56 56 0 0 0 0 0
58
+ V V 63 57 57 0 0 0 0 0
59
+ H H 64 58 58 0 0 0 0 0
60
+ G G 65 59 59 0 0 0 0 0
61
+ T T 66 60 60 0 0 0 0 0
62
+ G G 67 61 61 0 0 0 0 0
63
+ Q Q 68 62 62 0 0 0 0 0
64
+ V V 69 63 63 0 0 0 0 0
65
+ V V 70 64 64 0 0 0 0 0
66
+ H H 71 65 65 0 0 0 0 0
67
+ F F 72 66 66 0 0 0 0 0
68
+ E E 73 67 67 0 0 0 0 0
69
+ T T 74 68 68 0 0 0 0 0
70
+ T T 75 69 69 0 0 0 0 0
71
+ A A 76 70 70 0 0 0 0 0
72
+ L L 77 71 71 0 0 0 0 0
73
+ R R 78 72 72 0 0 0 0 0
74
+ K K 79 73 73 0 0 0 0 0
75
+ D D 80 74 74 0 0 0 0 0
76
+ A A 81 75 75 0 0 0 0 0
77
+ A A 82 76 76 0 0 0 0 0
78
+ W W 83 77 77 0 0 0 0 0
79
+ T T 84 78 78 0 0 0 0 0
80
+ L L 85 79 79 0 0 0 0 0
81
+ G G 86 80 80 0 0 0 0 0
82
+ V V 87 81 81 0 0 0 0 0
83
+ N N 88 82 82 0 0 0 0 0
84
+ A A 89 83 83 0 0 0 0 0
85
+ N N 90 84 84 0 0 0 0 0
86
+ L L 91 85 85 0 0 0 0 0
87
+ P P 92 86 86 0 0 0 0 0
88
+ G G 93 87 87 0 0 0 0 0
89
+ D D 94 88 88 0 0 0 0 0
90
+ I I 95 89 89 0 0 0 0 0
91
+ A A 96 90 90 0 0 0 0 0
92
+ V V 97 91 91 0 0 0 0 0
93
+ R R 98 92 92 0 0 0 0 0
94
+ W W 99 93 93 0 0 0 0 0
95
+ V V 100 94 94 0 0 0 0 0
96
+ K K 101 95 95 0 0 0 0 0
97
+ T T 102 96 96 0 0 0 0 0
98
+ V V 103 97 97 0 0 0 0 0
99
+ P P 104 98 98 0 0 0 0 0
100
+ D D 105 99 99 0 0 0 0 0
101
+ D D 106 100 100 0 0 0 0 0
102
+ F F 107 101 101 0 0 0 0 0
103
+ H H 108 102 102 0 0 0 0 0
104
+ A A 109 103 103 0 0 0 0 0
105
+ R R 110 104 104 0 0 0 0 0
106
+ F F 111 105 105 0 0 0 0 0
107
+ S S 112 106 106 0 0 0 0 0
108
+ A A 113 107 107 0 0 0 0 0
109
+ T T 114 108 108 0 0 0 0 0
110
+ A A 115 109 109 0 0 0 0 0
111
+ R R 116 110 110 0 0 0 0 0
112
+ R R 117 111 111 0 0 0 0 0
113
+ Y Y 118 112 112 0 0 0 0 0
114
+ R R 119 113 113 0 0 0 0 0
115
+ Y Y 120 114 114 0 0 0 0 0
116
+ I I 121 115 115 0 0 0 0 0
117
+ I I 122 116 116 0 0 0 0 0
118
+ Y Y 123 117 117 0 0 0 0 0
119
+ N N 124 118 118 0 0 0 0 0
120
+ H H 125 119 119 0 0 0 0 0
121
+ R R 126 120 120 0 0 0 0 0
122
+ L L 127 121 121 0 0 0 0 0
123
+ R R 128 122 122 0 0 0 0 0
124
+ P P 129 123 123 0 0 0 0 0
125
+ A A 130 124 124 0 0 0 0 0
126
+ V V 131 125 125 0 0 0 0 0
127
+ L L 132 126 126 0 0 0 0 0
128
+ S S 133 127 127 0 0 0 0 0
129
+ K K 134 128 128 0 0 0 0 0
130
+ G G 135 129 129 0 0 0 0 0
131
+ V V 136 130 130 0 0 0 0 0
132
+ T T 137 131 131 0 0 0 0 0
133
+ H H 138 132 132 0 0 0 0 0
134
+ F F 139 133 133 0 0 0 0 0
135
+ Y Y 140 134 134 0 0 0 0 0
136
+ E E 141 135 135 0 0 0 0 0
137
+ P P 142 136 136 0 0 0 0 0
138
+ L L 143 137 137 0 0 0 0 0
139
+ D D 144 138 138 0 0 0 0 0
140
+ A A 145 139 139 0 0 0 0 0
141
+ E E 146 140 140 0 0 0 0 0
142
+ R R 147 141 141 0 0 0 0 0
143
+ M M 148 142 142 0 0 0 0 0
144
+ H H 149 143 143 0 0 0 0 0
145
+ R R 150 144 144 0 0 0 0 0
146
+ A A 151 145 145 0 0 0 0 0
147
+ A A 152 146 146 0 0 0 0 0
148
+ Q Q 153 147 147 0 0 0 0 0
149
+ C C 154 148 148 0 0 0 0 0
150
+ L L 155 149 149 0 0 0 0 0
151
+ L L 156 150 150 0 0 0 0 0
152
+ G G 157 151 151 0 0 0 0 0
153
+ E E 158 152 152 0 0 0 0 0
154
+ N N 159 153 153 0 0 0 0 0
155
+ D D 160 154 154 0 0 0 0 0
156
+ F F 161 155 155 0 0 0 0 0
157
+ T T 162 156 156 0 0 0 0 0
158
+ S S 163 157 157 0 0 0 0 0
159
+ F F 164 158 158 0 0 0 0 0
160
+ R R 165 159 159 0 0 0 0 0
161
+ A A 166 160 160 0 0 0 0 0
162
+ V V 167 161 161 0 0 0 0 0
163
+ Q Q 168 162 162 0 0 0 0 0
164
+ C C 169 163 163 0 0 0 0 0
165
+ Q Q 170 164 164 0 0 0 0 0
166
+ S S 171 165 165 0 0 0 0 0
167
+ R R 172 166 166 0 0 0 0 0
168
+ T T 173 167 167 0 0 0 0 0
169
+ P P 174 168 168 0 0 0 0 0
170
+ W W 175 169 169 0 0 0 0 0
171
+ R R 176 170 170 0 0 0 0 0
172
+ N N 177 171 171 0 0 0 0 0
173
+ V V 178 172 172 0 0 0 0 0
174
+ M M 179 173 173 0 0 0 0 0
175
+ H H 180 174 174 0 0 0 0 0
176
+ I I 181 175 175 0 0 0 0 0
177
+ N N 182 176 176 0 0 0 0 0
178
+ V V 183 177 177 0 0 0 0 0
179
+ T T 184 178 178 0 0 0 0 0
180
+ R R 185 179 179 0 0 0 0 0
181
+ H H 186 180 180 0 0 0 0 0
182
+ G G 187 181 181 0 0 0 0 0
183
+ P P 188 182 182 0 0 0 0 0
184
+ Y Y 189 183 183 0 0 0 0 0
185
+ V V 190 184 184 0 0 0 0 0
186
+ V V 191 185 185 0 0 0 0 0
187
+ V V 192 186 186 0 0 0 0 0
188
+ D D 193 187 187 0 0 0 0 0
189
+ I I 194 188 188 0 0 0 0 0
190
+ K K 195 189 189 0 0 0 0 0
191
+ A A 196 190 190 0 0 0 0 0
192
+ N N 197 191 191 0 0 0 0 0
193
+ A A 198 192 192 0 0 0 0 0
194
+ F F 199 193 193 0 0 0 0 0
195
+ V V 200 194 194 0 0 0 0 0
196
+ H H 201 195 195 0 0 0 0 0
197
+ H H 202 196 196 0 0 0 0 0
198
+ M M 203 197 197 0 0 0 0 0
199
+ V V 204 198 198 0 0 0 0 0
200
+ R R 205 199 199 0 0 0 0 0
201
+ N N 206 200 200 0 0 0 0 0
202
+ I I 207 201 201 0 0 0 0 0
203
+ V V 208 202 202 0 0 0 0 0
204
+ G G 209 203 203 0 0 0 0 0
205
+ S S 210 204 204 0 0 0 0 0
206
+ L L 211 205 205 0 0 0 0 0
207
+ M M 212 206 206 0 0 0 0 0
208
+ E E 213 207 207 0 0 0 0 0
209
+ V V 214 208 208 0 0 0 0 0
210
+ G G 215 209 209 0 0 0 0 0
211
+ A A 216 210 210 0 0 0 0 0
212
+ H H 217 211 211 0 0 0 0 0
213
+ N N 218 212 212 0 0 0 0 0
214
+ Q Q 219 213 213 0 0 0 0 0
215
+ P P 220 214 214 0 0 0 0 0
216
+ E E 221 215 215 0 0 0 0 0
217
+ S S 222 216 216 0 0 0 0 0
218
+ W W 223 217 217 0 0 0 0 0
219
+ I I 224 218 218 0 0 0 0 0
220
+ A A 225 219 219 0 0 0 0 0
221
+ E E 226 220 220 0 0 0 0 0
222
+ L L 227 221 221 0 0 0 0 0
223
+ L L 228 222 222 0 0 0 0 0
224
+ A A 229 223 223 0 0 0 0 0
225
+ A A 230 224 224 0 0 0 0 0
226
+ K K 231 225 225 0 0 0 0 0
227
+ D D 232 226 226 0 0 0 0 0
228
+ R R 233 227 227 0 0 0 0 0
229
+ T T 234 228 228 0 0 0 0 0
230
+ L L 235 229 229 0 0 0 0 0
231
+ A A 236 230 230 0 0 0 0 0
232
+ A A 237 231 231 0 0 0 0 0
233
+ A A 238 232 232 0 0 0 0 0
234
+ T T 239 233 233 0 0 0 0 0
235
+ A A 240 234 234 0 0 0 0 0
236
+ K K 241 235 235 0 0 0 0 0
237
+ A A 242 236 236 0 0 0 0 0
238
+ E E 243 237 237 0 0 0 0 0
239
+ G G 244 238 238 0 0 0 0 0
240
+ L L 245 239 239 0 0 0 0 0
241
+ Y Y 246 240 240 0 0 0 0 0
242
+ L L 247 241 241 0 0 0 0 0
243
+ V V 248 242 242 0 0 0 0 0
244
+ A A 249 243 243 0 0 0 0 0
245
+ V V 250 244 244 0 0 0 0 0
246
+ D D 251 245 245 0 0 0 0 0
247
+ Y Y 252 246 246 0 0 0 0 0
248
+ P P 253 247 247 0 0 0 0 0
249
+ D D 254 248 248 0 0 0 0 0
250
+ R R 255 249 249 0 0 0 0 0
251
+ Y Y 256 250 250 0 0 0 0 0
252
+ D D 257 251 251 0 0 0 0 0
253
+ L L 258 252 252 0 0 0 0 0
254
+ P P 259 253 253 0 0 0 0 0
255
+ K K 260 254 254 0 0 0 0 0
256
+ P P 261 255 255 0 0 0 0 0
257
+ P P 262 256 256 0 0 0 0 0
258
+ M M 263 257 257 0 0 0 0 0
259
+ G G 264 258 258 0 0 0 0 0
260
+ P P 265 259 259 0 0 0 0 0
261
+ L L 266 260 260 0 0 0 0 0
262
+ F F 267 261 261 0 0 0 0 0
263
+ L L 268 262 262 0 0 0 0 0
264
+ A A 269 263 263 0 0 0 0 0
265
+ D D 270 264 264 0 0 0 0 0
atlas_1000_analysis/1dj0_B/1dj0_B_pLDDT.tsv ADDED
@@ -0,0 +1,265 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
+ P 76.96
3
+ P 93.03
4
+ V 97.1
5
+ Y 98.35
6
+ K 98.79
7
+ I 98.89
8
+ A 98.93
9
+ L 98.94
10
+ G 98.9
11
+ I 98.92
12
+ E 98.9
13
+ Y 98.86
14
+ D 98.78
15
+ G 98.47
16
+ S 98.29
17
+ K 98.02
18
+ Y 98.18
19
+ Y 97.25
20
+ G 96.7
21
+ W 97.94
22
+ Q 96.36
23
+ R 93.2
24
+ Q 86.26
25
+ N 84.48
26
+ E 86.14
27
+ V 92.97
28
+ R 94.48
29
+ S 98.07
30
+ V 98.55
31
+ Q 98.68
32
+ E 98.5
33
+ K 98.69
34
+ L 98.86
35
+ E 98.79
36
+ K 98.7
37
+ A 98.83
38
+ L 98.88
39
+ S 98.82
40
+ Q 98.77
41
+ V 98.74
42
+ A 98.55
43
+ N 98.5
44
+ E 98.56
45
+ P 98.65
46
+ I 98.78
47
+ T 98.68
48
+ V 98.74
49
+ F 98.76
50
+ C 98.58
51
+ A 98.03
52
+ G 94.97
53
+ R 95.34
54
+ T 97.05
55
+ D 95.63
56
+ A 96.87
57
+ G 97.29
58
+ V 98.6
59
+ H 98.87
60
+ G 98.58
61
+ T 98.8
62
+ G 98.5
63
+ Q 98.85
64
+ V 98.91
65
+ V 98.93
66
+ H 98.91
67
+ F 98.89
68
+ E 98.81
69
+ T 98.74
70
+ T 98.56
71
+ A 98.18
72
+ L 98.07
73
+ R 97.98
74
+ K 98.36
75
+ D 98.56
76
+ A 98.22
77
+ A 98.55
78
+ W 98.77
79
+ T 98.69
80
+ L 98.46
81
+ G 98.63
82
+ V 98.84
83
+ N 98.83
84
+ A 98.69
85
+ N 98.73
86
+ L 98.8
87
+ P 98.64
88
+ G 98.49
89
+ D 98.61
90
+ I 98.91
91
+ A 98.88
92
+ V 98.89
93
+ R 98.72
94
+ W 98.87
95
+ V 98.9
96
+ K 98.8
97
+ T 98.67
98
+ V 98.77
99
+ P 98.47
100
+ D 98.08
101
+ D 98.32
102
+ F 98.81
103
+ H 98.81
104
+ A 98.57
105
+ R 98.08
106
+ F 98.02
107
+ S 98.51
108
+ A 98.51
109
+ T 98.57
110
+ A 98.73
111
+ R 98.72
112
+ R 98.86
113
+ Y 98.9
114
+ R 98.91
115
+ Y 98.92
116
+ I 98.91
117
+ I 98.93
118
+ Y 98.89
119
+ N 98.79
120
+ H 98.63
121
+ R 98.37
122
+ L 98.5
123
+ R 98.06
124
+ P 98.44
125
+ A 98.46
126
+ V 98.61
127
+ L 97.5
128
+ S 97.84
129
+ K 98.47
130
+ G 98.54
131
+ V 98.8
132
+ T 98.86
133
+ H 98.79
134
+ F 98.8
135
+ Y 98.4
136
+ E 98.3
137
+ P 98.71
138
+ L 98.9
139
+ D 98.87
140
+ A 98.89
141
+ E 98.87
142
+ R 98.85
143
+ M 98.92
144
+ H 98.93
145
+ R 98.9
146
+ A 98.89
147
+ A 98.85
148
+ Q 98.87
149
+ C 98.7
150
+ L 98.81
151
+ L 98.85
152
+ G 98.69
153
+ E 98.65
154
+ N 98.68
155
+ D 98.43
156
+ F 98.56
157
+ T 98.16
158
+ S 98.34
159
+ F 98.14
160
+ R 95.72
161
+ A 92.05
162
+ V 86.78
163
+ Q 87.68
164
+ C 86.47
165
+ Q 85.7
166
+ S 88.21
167
+ R 89.34
168
+ T 95.57
169
+ P 96.44
170
+ W 98.42
171
+ R 98.45
172
+ N 98.71
173
+ V 98.87
174
+ M 98.8
175
+ H 98.52
176
+ I 98.8
177
+ N 98.86
178
+ V 98.93
179
+ T 98.85
180
+ R 98.8
181
+ H 98.58
182
+ G 98.13
183
+ P 98.43
184
+ Y 98.85
185
+ V 98.92
186
+ V 98.93
187
+ V 98.94
188
+ D 98.92
189
+ I 98.91
190
+ K 98.92
191
+ A 98.75
192
+ N 98.22
193
+ A 96.88
194
+ F 97.41
195
+ V 95.12
196
+ H 93.27
197
+ H 96.32
198
+ M 98.24
199
+ V 98.54
200
+ R 98.68
201
+ N 98.63
202
+ I 98.86
203
+ V 98.88
204
+ G 98.8
205
+ S 98.85
206
+ L 98.93
207
+ M 98.9
208
+ E 98.88
209
+ V 98.88
210
+ G 98.83
211
+ A 98.73
212
+ H 98.68
213
+ N 98.68
214
+ Q 98.8
215
+ P 98.71
216
+ E 98.72
217
+ S 98.73
218
+ W 98.85
219
+ I 98.85
220
+ A 98.75
221
+ E 98.77
222
+ L 98.7
223
+ L 98.07
224
+ A 98.41
225
+ A 98.09
226
+ K 97.92
227
+ D 97.58
228
+ R 97.35
229
+ T 97.12
230
+ L 97.28
231
+ A 97.7
232
+ A 98.06
233
+ A 97.66
234
+ T 98.16
235
+ A 98.37
236
+ K 98.38
237
+ A 98.32
238
+ E 98.09
239
+ G 98.52
240
+ L 98.84
241
+ Y 98.91
242
+ L 98.84
243
+ V 98.84
244
+ A 98.79
245
+ V 98.84
246
+ D 98.82
247
+ Y 98.76
248
+ P 98.59
249
+ D 98.39
250
+ R 98.48
251
+ Y 98.54
252
+ D 98.51
253
+ L 98.74
254
+ P 98.6
255
+ K 98.23
256
+ P 97.64
257
+ P 98.22
258
+ M 98.08
259
+ G 96.85
260
+ P 96.83
261
+ L 96.87
262
+ F 96.69
263
+ L 96.34
264
+ A 96.13
265
+ D 90.74
atlas_1000_analysis/1dj0_B/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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839
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844
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845
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848
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852
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858
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864
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866
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867
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873
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901
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902
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904
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968
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975
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981
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984
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985
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995
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996
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997
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998
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999
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1000
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1001
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1002
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atlas_1000_analysis/1j0p_A/1j0p_A_RMSF.tsv ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ A 11.32 15.59 16.57
3
+ A 9.96 13.43 15.45
4
+ P 8.3 11.98 14.44
5
+ K 6.54 10.31 12.86
6
+ A 5.77 7.77 10.5
7
+ P 4.45 6.21 8.1
8
+ A 3.19 5.46 5.81
9
+ D 3.5 4.15 3.95
10
+ G 2.2 3.83 2.71
11
+ L 1.53 3.66 2.28
12
+ K 1.42 3.38 2.18
13
+ M 1.34 3.14 2.66
14
+ D 1.64 4.45 4.15
15
+ K 1.76 4.14 4.43
16
+ T 1.82 4.24 3.45
17
+ K 2.06 5.42 3.87
18
+ Q 2.17 4.92 3.08
19
+ P 1.72 4.54 2.39
20
+ V 1.41 4.15 2.2
21
+ V 1.39 3.52 2.04
22
+ F 1.32 3.58 2.02
23
+ N 1.92 3.96 2.46
24
+ H 2.66 4.0 2.86
25
+ S 3.83 4.04 3.36
26
+ T 4.07 3.76 3.26
27
+ H 3.39 3.24 3.15
28
+ K 2.89 3.34 3.79
29
+ A 2.73 3.45 4.23
30
+ V 2.41 2.85 3.69
31
+ K 3.33 2.67 4.08
32
+ C 3.59 2.74 3.88
33
+ G 3.62 3.02 3.69
34
+ D 2.61 2.77 3.15
35
+ C 2.06 2.44 2.85
36
+ H 2.44 2.42 3.13
37
+ H 3.78 3.02 3.57
38
+ P 4.67 3.86 3.94
39
+ V 6.89 4.76 4.63
40
+ N 8.3 6.06 5.43
41
+ G 7.24 7.39 5.54
42
+ K 6.02 6.52 4.89
43
+ E 5.91 6.3 5.34
44
+ D 5.34 6.14 5.2
45
+ L 5.6 5.96 4.91
46
+ Q 5.59 4.91 4.62
47
+ K 4.71 5.66 4.06
48
+ C 5.7 6.02 3.54
49
+ A 5.58 5.58 4.39
50
+ T 4.24 5.24 3.76
51
+ A 4.27 5.38 3.68
52
+ G 3.71 5.87 3.42
53
+ C 2.82 4.7 3.79
54
+ H 2.25 4.32 3.67
55
+ D 3.01 4.41 4.64
56
+ N 2.22 3.87 4.2
57
+ M 1.65 3.92 3.44
58
+ D 1.94 3.74 4.02
59
+ K 2.09 3.78 5.59
60
+ K 2.8 4.04 6.71
61
+ D 2.49 3.51 5.75
62
+ K 3.13 3.82 7.26
63
+ S 2.6 3.75 6.73
64
+ A 3.31 4.0 6.48
65
+ K 3.06 3.84 5.11
66
+ G 1.74 3.07 4.52
67
+ Y 1.36 2.93 4.08
68
+ Y 1.4 3.24 5.1
69
+ H 1.74 3.3 5.26
70
+ A 1.78 2.99 3.86
71
+ M 2.11 3.2 2.85
72
+ H 3.08 3.77 3.57
73
+ D 4.1 3.9 5.02
74
+ K 5.61 4.51 6.36
75
+ G 5.63 4.64 5.51
76
+ T 3.6 3.57 3.31
77
+ K 2.52 3.97 2.84
78
+ F 1.72 3.3 2.6
79
+ K 1.58 3.03 2.77
80
+ S 1.36 3.2 2.43
81
+ C 1.17 3.09 2.12
82
+ V 1.13 3.69 2.05
83
+ G 1.28 3.93 1.98
84
+ C 1.24 3.52 1.8
85
+ H 1.1 3.28 2.04
86
+ L 1.27 4.4 2.49
87
+ E 1.5 4.99 2.63
88
+ T 1.44 4.52 3.09
89
+ A 1.47 4.75 3.56
90
+ G 1.99 5.97 4.54
91
+ A 2.35 6.32 5.42
92
+ D 2.1 6.88 5.18
93
+ A 2.77 6.95 5.25
94
+ A 2.94 7.76 4.94
95
+ K 1.99 6.68 3.96
96
+ K 2.0 5.58 3.81
97
+ K 2.86 6.9 4.34
98
+ E 2.57 7.42 3.74
99
+ L 1.94 6.39 3.08
100
+ T 2.93 6.93 3.99
101
+ G 3.72 8.45 4.34
102
+ C 5.04 8.94 5.34
103
+ K 4.76 8.36 4.79
104
+ G 3.14 9.55 3.97
105
+ S 2.06 10.37 3.18
106
+ K 2.12 11.41 3.31
107
+ C 1.75 12.4 4.06
108
+ H 2.43 13.05 4.86
109
+ S 2.99 14.64 5.56
atlas_1000_analysis/1j0p_A/1j0p_A_contacts.tsv ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ A 0 0 0 0 - - - -
3
+ A 0 0 0 0 - - - -
4
+ P 0 1 0 0 - A:HEM,1001 - -
5
+ K 0 2 0 0 - A:HEM,1001;A:EOH,2005 - -
6
+ A 0 2 0 0 - A:HEM,1001;A:EOH,2005 - -
7
+ P 0 2 0 0 - A:HEM,1001;A:EOH,2005 - -
8
+ A 0 1 0 0 - A:EOH,2005 - -
9
+ D 0 0 0 0 - - - -
10
+ G 0 0 0 0 - - - -
11
+ L 0 1 0 0 - A:EOH,2017 - -
12
+ K 0 1 0 0 - A:EOH,2017 - -
13
+ M 0 3 0 0 - A:HEM,1004;A:HEM,1001;A:EOH,2017 - -
14
+ D 0 2 0 0 - A:HEM,1004;A:EOH,2017 - -
15
+ K 0 1 0 0 - A:HEM,1004 - -
16
+ T 0 1 0 0 - A:HEM,1004 - -
17
+ K 0 2 0 0 - A:HEM,1004;A:EOH,2004 - -
18
+ Q 0 2 0 0 - A:HEM,1004;A:EOH,2003 - -
19
+ P 0 1 0 0 - A:HEM,1004 - -
20
+ V 0 3 0 0 - A:HEM,1004;A:HEM,1003;A:EOH,2008 - -
21
+ V 0 1 0 0 - A:EOH,2008 - -
22
+ F 0 2 0 0 - A:HEM,1003;A:EOH,2008 - -
23
+ N 0 1 0 0 - A:HEM,1003 - -
24
+ H 0 1 0 0 - A:HEM,1001 - -
25
+ S 0 0 0 0 - - - -
26
+ T 0 2 0 0 - A:HEM,1003;A:EOH,2015 - -
27
+ H 0 3 0 0 - A:HEM,1001;A:HEM,1003;A:EOH,2015 - -
28
+ K 0 1 0 0 - A:EOH,2015 - -
29
+ A 0 2 0 0 - A:EOH,2009;A:EOH,2015 - -
30
+ V 0 4 0 0 - A:HEM,1001;A:HEM,1003;A:EOH,2015;A:EOH,2016 - -
31
+ K 0 1 0 0 - A:HEM,1001 - -
32
+ C 0 1 0 0 - A:HEM,1001 - -
33
+ G 0 0 0 0 - - - -
34
+ D 0 1 0 0 - A:HEM,1001 - -
35
+ C 0 2 0 0 - A:HEM,1002;A:HEM,1001 - -
36
+ H 0 1 0 0 - A:HEM,1002 - -
37
+ H 0 0 0 0 - - - -
38
+ P 0 0 0 0 - - - -
39
+ V 0 1 0 0 - A:HEM,1002 - -
40
+ N 0 0 0 0 - - - -
41
+ G 0 0 0 0 - - - -
42
+ K 0 0 0 0 - - - -
43
+ E 0 0 0 0 - - - -
44
+ D 0 1 0 0 - A:HEM,1002 - -
45
+ L 0 2 0 0 - A:HEM,1002;A:HEM,1001 - -
46
+ Q 0 2 0 0 - A:HEM,1002;A:HEM,1001 - -
47
+ K 0 3 0 0 - A:HEM,1002;A:HEM,1001;A:EOH,2017 - -
48
+ C 0 2 0 0 - A:HEM,1002;A:HEM,1001 - -
49
+ A 0 1 0 0 - A:HEM,1001 - -
50
+ T 0 1 0 0 - A:HEM,1002 - -
51
+ A 0 0 0 0 - - - -
52
+ G 0 3 0 0 - A:HEM,1002;A:EOH,2001;A:EOH,2006 - -
53
+ C 0 3 0 0 - A:HEM,1002;A:EOH,2001;A:EOH,2006 - -
54
+ H 0 2 0 0 - A:HEM,1002;A:EOH,2001 - -
55
+ D 0 0 0 0 - - - -
56
+ N 0 0 0 0 - - - -
57
+ M 0 1 0 0 - A:HEM,1004 - -
58
+ D 0 0 0 0 - - - -
59
+ K 0 1 0 0 - A:HEM,1004 - -
60
+ K 0 0 0 0 - - - -
61
+ D 0 0 0 0 - - - -
62
+ K 0 1 0 0 - A:EOH,2013 - -
63
+ S 0 2 0 0 - A:HEM,1002;A:EOH,2013 - -
64
+ A 0 2 0 0 - A:HEM,1002;A:EOH,2001 - -
65
+ K 0 1 0 0 - A:EOH,2001 - -
66
+ G 0 0 0 0 - - - -
67
+ Y 0 0 0 0 - - - -
68
+ Y 0 1 0 0 - A:HEM,1004 - -
69
+ H 0 0 0 0 - - - -
70
+ A 0 1 0 0 - A:HEM,1002 - -
71
+ M 0 2 0 0 - A:HEM,1004;A:HEM,1003 - -
72
+ H 0 2 0 0 - A:HEM,1004;A:EOH,2002 - -
73
+ D 0 1 0 0 - A:EOH,2002 - -
74
+ K 0 1 0 0 - A:EOH,2002 - -
75
+ G 0 0 0 0 - - - -
76
+ T 0 1 0 0 - A:HEM,1002 - -
77
+ K 0 1 0 0 - A:HEM,1002 - -
78
+ F 0 1 0 0 - A:HEM,1002 - -
79
+ K 0 2 0 0 - A:HEM,1002;A:HEM,1003 - -
80
+ S 0 2 0 0 - A:HEM,1002;A:HEM,1003 - -
81
+ C 0 2 0 0 - A:HEM,1004;A:HEM,1003 - -
82
+ V 0 1 0 0 - A:HEM,1004 - -
83
+ G 0 0 0 0 - - - -
84
+ C 0 1 0 0 - A:HEM,1003 - -
85
+ H 0 1 0 0 - A:HEM,1003 - -
86
+ L 0 0 0 0 - - - -
87
+ E 0 1 0 0 - A:EOH,2007 - -
88
+ T 0 2 0 0 - A:HEM,1003;A:EOH,2007 - -
89
+ A 0 1 0 0 - A:EOH,2007 - -
90
+ G 0 1 0 0 - A:EOH,2007 - -
91
+ A 0 0 0 0 - - - -
92
+ D 0 0 0 0 - - - -
93
+ A 0 0 0 0 - - - -
94
+ A 0 0 0 0 - - - -
95
+ K 0 0 0 0 - - - -
96
+ K 0 0 0 0 - - - -
97
+ K 0 0 0 0 - - - -
98
+ E 0 0 0 0 - - - -
99
+ L 0 1 0 0 - A:HEM,1004 - -
100
+ T 0 1 0 0 - A:HEM,1004 - -
101
+ G 0 1 0 0 - A:HEM,1004 - -
102
+ C 0 2 0 0 - A:HEM,1004;A:EOH,2003 - -
103
+ K 0 1 1 0 - A:EOH,2003 A:SO4,2501 -
104
+ G 0 0 1 0 - - A:SO4,2501 -
105
+ S 0 0 0 0 - - - -
106
+ K 0 2 0 0 - A:HEM,1003;A:EOH,2008 - -
107
+ C 0 3 0 0 - A:HEM,1004;A:HEM,1003;A:EOH,2008 - -
108
+ H 0 1 0 0 - A:EOH,2003 - -
109
+ S 0 0 0 0 - - - -
atlas_1000_analysis/1j0p_A/1j0p_A_corresp.tsv ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ A A 0 1 1 0 0 0 0 0
3
+ A A 1 2 2 0 0 0 0 0
4
+ P P 2 3 3 0 0 0 0 0
5
+ K K 3 4 4 0 0 0 0 0
6
+ A A 4 5 5 0 0 0 0 0
7
+ P P 5 6 6 0 0 0 0 0
8
+ A A 6 7 7 0 0 0 0 0
9
+ D D 7 8 8 0 0 0 0 0
10
+ G G 8 9 9 0 0 0 0 0
11
+ L L 9 10 10 0 0 0 0 0
12
+ K K 10 11 11 0 0 0 0 0
13
+ M M 11 12 12 0 0 0 0 0
14
+ D D 12 13 13 0 0 0 0 0
15
+ K K 13 14 14 0 0 0 0 0
16
+ T T 14 15 15 0 0 0 0 0
17
+ K K 15 16 16 0 0 0 0 0
18
+ Q Q 16 17 17 0 0 0 0 0
19
+ P P 17 18 18 0 0 0 0 0
20
+ V V 18 19 19 0 0 0 0 0
21
+ V V 19 20 20 0 0 0 0 0
22
+ F F 20 21 21 0 0 0 0 0
23
+ N N 21 22 22 0 0 0 0 0
24
+ H H 22 23 23 0 0 0 0 0
25
+ S S 23 24 24 0 0 0 0 0
26
+ T T 24 25 25 0 0 0 0 0
27
+ H H 25 26 26 0 0 0 0 0
28
+ K K 26 27 27 0 0 0 0 0
29
+ A A 27 28 28 0 0 0 0 0
30
+ V V 28 29 29 0 0 0 0 0
31
+ K K 29 30 30 0 0 0 0 0
32
+ C C 30 31 31 0 0 0 0 0
33
+ G G 31 32 32 0 0 0 0 0
34
+ D D 32 33 33 0 0 0 0 0
35
+ C C 33 34 34 0 0 0 0 0
36
+ H H 34 35 35 0 0 0 0 0
37
+ H H 35 36 36 0 0 0 0 0
38
+ P P 36 37 37 0 0 0 0 0
39
+ V V 37 38 38 0 0 0 0 0
40
+ N N 38 39 39 0 0 0 0 0
41
+ G G 39 40 40 0 0 0 0 0
42
+ K K 40 41 41 0 0 0 0 0
43
+ E E 41 42 42 0 0 0 0 0
44
+ D D 42 43 43 0 0 0 0 0
45
+ L L 43 44 44 0 0 0 0 0
46
+ Q Q 44 45 45 0 0 0 0 0
47
+ K K 45 46 46 0 0 0 0 0
48
+ C C 46 47 47 0 0 0 0 0
49
+ A A 47 48 48 0 0 0 0 0
50
+ T T 48 49 49 0 0 0 0 0
51
+ A A 49 50 50 0 0 0 0 0
52
+ G G 50 51 51 0 0 0 0 0
53
+ C C 51 52 52 0 0 0 0 0
54
+ H H 52 53 53 0 0 0 0 0
55
+ D D 53 54 54 0 0 0 0 0
56
+ N N 54 55 55 0 0 0 0 0
57
+ M M 55 56 56 0 0 0 0 0
58
+ D D 56 57 57 0 0 0 0 0
59
+ K K 57 58 58 0 0 0 0 0
60
+ K K 58 59 59 0 0 0 0 0
61
+ D D 59 60 60 0 0 0 0 0
62
+ K K 60 61 61 0 0 0 0 0
63
+ S S 61 62 62 0 0 0 0 0
64
+ A A 62 63 63 0 0 0 0 0
65
+ K K 63 64 64 0 0 0 0 0
66
+ G G 64 65 65 0 0 0 0 0
67
+ Y Y 65 66 66 0 0 0 0 0
68
+ Y Y 66 67 67 0 0 0 0 0
69
+ H H 67 68 68 0 0 0 0 0
70
+ A A 68 69 69 0 0 0 0 0
71
+ M M 69 70 70 0 0 0 0 0
72
+ H H 70 71 71 0 0 0 0 0
73
+ D D 71 72 72 0 0 0 0 0
74
+ K K 72 73 73 0 0 0 0 0
75
+ G G 73 74 74 0 0 0 0 0
76
+ T T 74 75 75 0 0 0 0 0
77
+ K K 75 76 76 0 0 0 0 0
78
+ F F 76 77 77 0 0 0 0 0
79
+ K K 77 78 78 0 0 0 0 0
80
+ S S 78 79 79 0 0 0 0 0
81
+ C C 79 80 80 0 0 0 0 0
82
+ V V 80 81 81 0 0 0 0 0
83
+ G G 81 82 82 0 0 0 0 0
84
+ C C 82 83 83 0 0 0 0 0
85
+ H H 83 84 84 0 0 0 0 0
86
+ L L 84 85 85 0 0 0 0 0
87
+ E E 85 86 86 0 0 0 0 0
88
+ T T 86 87 87 0 0 0 0 0
89
+ A A 87 88 88 0 0 0 0 0
90
+ G G 88 89 89 0 0 0 0 0
91
+ A A 89 90 90 0 0 0 0 0
92
+ D D 90 91 91 0 0 0 0 0
93
+ A A 91 92 92 0 0 0 0 0
94
+ A A 92 93 93 0 0 0 0 0
95
+ K K 93 94 94 0 0 0 0 0
96
+ K K 94 95 95 0 0 0 0 0
97
+ K K 95 96 96 0 0 0 0 0
98
+ E E 96 97 97 0 0 0 0 0
99
+ L L 97 98 98 0 0 0 0 0
100
+ T T 98 99 99 0 0 0 0 0
101
+ G G 99 100 100 0 0 0 0 0
102
+ C C 100 101 101 0 0 0 0 0
103
+ K K 101 102 102 0 0 0 0 0
104
+ G G 102 103 103 0 0 0 0 0
105
+ S S 103 104 104 0 0 0 0 0
106
+ K K 104 105 105 0 0 0 0 0
107
+ C C 105 106 106 0 0 0 0 0
108
+ H H 106 107 107 0 0 0 0 0
109
+ S S 107 108 108 0 0 0 0 0
atlas_1000_analysis/1j0p_A/1j0p_A_gyrate.tsv ADDED
@@ -0,0 +1,1001 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 14.27 14.23 14.04
3
+ 0.2 14.65 14.02 14.04
4
+ 0.3 14.53 14.27 14.1
5
+ 0.4 14.76 14.65 14.29
6
+ 0.5 14.44 14.69 14.48
7
+ 0.6 14.54 14.48 14.39
8
+ 0.7 14.47 14.77 14.35
9
+ 0.8 14.6 14.47 14.25
10
+ 0.9 14.72 14.64 14.57
11
+ 1.0 14.43 14.48 14.49
12
+ 1.1 14.51 14.75 14.29
13
+ 1.2 14.55 14.26 14.42
14
+ 1.3 14.72 14.44 14.46
15
+ 1.4 14.91 14.46 14.5
16
+ 1.5 14.97 14.12 14.67
17
+ 1.6 14.81 14.32 14.56
18
+ 1.7 14.62 14.27 14.5
19
+ 1.8 14.89 14.34 14.62
20
+ 1.9 14.84 14.22 14.68
21
+ 2.0 14.67 13.85 15.01
22
+ 2.1 14.7 14.0 14.58
23
+ 2.2 14.79 14.02 14.71
24
+ 2.3 14.45 13.76 14.84
25
+ 2.4 14.35 13.73 14.37
26
+ 2.5 14.39 13.82 14.37
27
+ 2.6 14.43 13.96 14.38
28
+ 2.7 14.59 14.01 14.18
29
+ 2.8 14.62 13.98 14.24
30
+ 2.9 14.54 14.27 14.2
31
+ 3.0 14.7 14.28 14.36
32
+ 3.1 14.45 14.17 14.13
33
+ 3.2 14.6 14.22 14.11
34
+ 3.3 14.26 14.13 14.24
35
+ 3.4 14.5 14.13 13.99
36
+ 3.5 14.69 14.12 14.28
37
+ 3.6 14.41 14.32 14.33
38
+ 3.7 14.32 14.2 14.19
39
+ 3.8 14.46 14.07 14.16
40
+ 3.9 14.38 14.12 14.14
41
+ 4.0 14.34 14.02 14.07
42
+ 4.1 14.47 14.02 13.96
43
+ 4.2 14.51 13.91 14.08
44
+ 4.3 14.69 13.92 14.1
45
+ 4.4 14.43 14.02 13.94
46
+ 4.5 14.5 14.01 14.1
47
+ 4.6 14.46 14.0 14.16
48
+ 4.7 14.63 13.99 14.07
49
+ 4.8 14.73 13.95 13.96
50
+ 4.9 14.6 13.86 14.15
51
+ 5.0 14.87 14.17 14.01
52
+ 5.1 15.02 13.86 14.09
53
+ 5.2 14.87 13.98 14.19
54
+ 5.3 14.9 14.19 14.07
55
+ 5.4 14.97 13.89 14.16
56
+ 5.5 15.0 13.99 14.18
57
+ 5.6 15.08 13.8 13.93
58
+ 5.7 14.8 13.81 13.78
59
+ 5.8 14.85 13.74 13.81
60
+ 5.9 14.9 13.86 14.08
61
+ 6.0 14.83 13.89 13.99
62
+ 6.1 14.63 13.72 13.91
63
+ 6.2 14.7 13.71 13.86
64
+ 6.3 14.53 13.65 14.15
65
+ 6.4 14.55 13.61 14.12
66
+ 6.5 14.5 13.56 14.23
67
+ 6.6 14.71 13.72 14.33
68
+ 6.7 14.79 13.65 14.29
69
+ 6.8 14.73 13.63 14.27
70
+ 6.9 14.58 13.69 14.13
71
+ 7.0 14.73 13.82 14.37
72
+ 7.1 14.78 13.71 14.5
73
+ 7.2 14.5 13.63 14.66
74
+ 7.3 14.54 13.78 14.56
75
+ 7.4 14.62 13.84 14.45
76
+ 7.5 14.36 13.93 14.47
77
+ 7.6 14.49 13.83 14.38
78
+ 7.7 14.68 13.87 14.32
79
+ 7.8 14.41 13.89 14.57
80
+ 7.9 14.35 13.81 14.51
81
+ 8.0 14.46 13.91 14.19
82
+ 8.1 14.45 13.97 14.51
83
+ 8.2 14.58 14.07 14.35
84
+ 8.3 14.43 14.12 14.44
85
+ 8.4 14.46 13.97 14.5
86
+ 8.5 14.52 14.06 14.57
87
+ 8.6 14.44 14.12 14.49
88
+ 8.7 14.52 13.88 14.4
89
+ 8.8 14.59 13.91 14.29
90
+ 8.9 14.46 13.94 14.18
91
+ 9.0 14.51 14.08 14.31
92
+ 9.1 14.46 13.91 14.47
93
+ 9.2 14.54 14.22 14.33
94
+ 9.3 14.88 14.17 14.26
95
+ 9.4 14.97 14.21 14.49
96
+ 9.5 14.86 14.43 14.32
97
+ 9.6 14.94 14.42 14.42
98
+ 9.7 14.75 14.28 14.37
99
+ 9.8 15.11 14.23 14.51
100
+ 9.9 14.79 14.2 14.45
101
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1
+ seq pLDDT
2
+ A 73.28
3
+ A 84.26
4
+ P 89.84
5
+ K 93.21
6
+ A 94.92
7
+ P 94.95
8
+ A 95.62
9
+ D 96.66
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+ G 95.53
11
+ L 95.8
12
+ K 96.08
13
+ M 95.79
14
+ D 95.41
15
+ K 94.3
16
+ T 93.97
17
+ K 93.8
18
+ Q 93.21
19
+ P 94.33
20
+ V 95.94
21
+ V 95.82
22
+ F 96.19
23
+ N 96.84
24
+ H 96.64
25
+ S 97.24
26
+ T 96.31
27
+ H 96.35
28
+ K 96.83
29
+ A 96.58
30
+ V 96.42
31
+ K 96.26
32
+ C 96.29
33
+ G 95.92
34
+ D 95.84
35
+ C 96.72
36
+ H 96.59
37
+ H 96.06
38
+ P 96.4
39
+ V 96.43
40
+ N 94.78
41
+ G 93.85
42
+ K 94.72
43
+ E 94.01
44
+ D 96.11
45
+ L 96.05
46
+ Q 96.7
47
+ K 97.29
48
+ C 97.18
49
+ A 97.22
50
+ T 97.4
51
+ A 96.98
52
+ G 95.09
53
+ C 97.01
54
+ H 97.53
55
+ D 97.63
56
+ N 97.87
57
+ M 97.3
58
+ D 97.4
59
+ K 95.88
60
+ K 97.14
61
+ D 97.81
62
+ K 97.69
63
+ S 97.82
64
+ A 97.33
65
+ K 97.72
66
+ G 98.19
67
+ Y 98.15
68
+ Y 97.8
69
+ H 97.9
70
+ A 97.8
71
+ M 97.27
72
+ H 96.85
73
+ D 97.44
74
+ K 96.41
75
+ G 94.49
76
+ T 96.39
77
+ K 96.58
78
+ F 96.61
79
+ K 96.93
80
+ S 97.42
81
+ C 96.73
82
+ V 96.21
83
+ G 96.3
84
+ C 97.05
85
+ H 96.57
86
+ L 96.43
87
+ E 96.37
88
+ T 95.98
89
+ A 96.48
90
+ G 96.29
91
+ A 96.8
92
+ D 97.28
93
+ A 94.9
94
+ A 94.34
95
+ K 94.65
96
+ K 94.2
97
+ K 92.42
98
+ E 94.25
99
+ L 93.8
100
+ T 93.08
101
+ G 90.99
102
+ C 90.06
103
+ K 87.73
104
+ G 81.02
105
+ S 89.6
106
+ K 85.95
107
+ C 87.32
108
+ H 86.88
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+ S 81.79
atlas_1000_analysis/1j0p_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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