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  1. .gitattributes +512 -0
  2. atlas_1000_analysis/1aol_A/1aol_A_R1.tpr +3 -0
  3. atlas_1000_analysis/1aol_A/1aol_A_R1.xtc +3 -0
  4. atlas_1000_analysis/1aol_A/1aol_A_R2.tpr +3 -0
  5. atlas_1000_analysis/1aol_A/1aol_A_R2.xtc +3 -0
  6. atlas_1000_analysis/1aol_A/1aol_A_R3.tpr +3 -0
  7. atlas_1000_analysis/1aol_A/1aol_A_R3.xtc +3 -0
  8. atlas_1000_analysis/1bx7_A/1bx7_A.pdb +790 -0
  9. atlas_1000_analysis/1bx7_A/1bx7_A_Bfactor.tsv +56 -0
  10. atlas_1000_analysis/1bx7_A/1bx7_A_Neq.tsv +56 -0
  11. atlas_1000_analysis/1bx7_A/1bx7_A_RMSD.tsv +1002 -0
  12. atlas_1000_analysis/1bx7_A/1bx7_A_RMSF.tsv +56 -0
  13. atlas_1000_analysis/1bx7_A/1bx7_A_contacts.tsv +56 -0
  14. atlas_1000_analysis/1bx7_A/1bx7_A_corresp.tsv +56 -0
  15. atlas_1000_analysis/1bx7_A/1bx7_A_gyrate.tsv +1001 -0
  16. atlas_1000_analysis/1bx7_A/1bx7_A_pLDDT.tsv +56 -0
  17. atlas_1000_analysis/1bx7_A/README.txt +40 -0
  18. atlas_1000_analysis/1bx7_A/extract.done +1 -0
  19. atlas_1000_analysis/1dfu_P/1dfu_P_R1.tpr +3 -0
  20. atlas_1000_analysis/1dfu_P/1dfu_P_R1.xtc +3 -0
  21. atlas_1000_analysis/1dfu_P/1dfu_P_R2.tpr +3 -0
  22. atlas_1000_analysis/1dfu_P/1dfu_P_R2.xtc +3 -0
  23. atlas_1000_analysis/1dfu_P/1dfu_P_R3.tpr +3 -0
  24. atlas_1000_analysis/1dfu_P/1dfu_P_R3.xtc +3 -0
  25. atlas_1000_analysis/1dlj_A/1dlj_A_R1.tpr +3 -0
  26. atlas_1000_analysis/1dlj_A/1dlj_A_R1.xtc +3 -0
  27. atlas_1000_analysis/1dlj_A/1dlj_A_R2.tpr +3 -0
  28. atlas_1000_analysis/1dlj_A/1dlj_A_R2.xtc +3 -0
  29. atlas_1000_analysis/1dlj_A/1dlj_A_R3.tpr +3 -0
  30. atlas_1000_analysis/1dlj_A/1dlj_A_R3.xtc +3 -0
  31. atlas_1000_analysis/1g2r_A/1g2r_A_R1.tpr +3 -0
  32. atlas_1000_analysis/1g2r_A/1g2r_A_R1.xtc +3 -0
  33. atlas_1000_analysis/1g2r_A/1g2r_A_R2.tpr +3 -0
  34. atlas_1000_analysis/1g2r_A/1g2r_A_R2.xtc +3 -0
  35. atlas_1000_analysis/1g2r_A/1g2r_A_R3.tpr +3 -0
  36. atlas_1000_analysis/1g2r_A/1g2r_A_R3.xtc +3 -0
  37. atlas_1000_analysis/1g38_A/1g38_A.pdb +0 -0
  38. atlas_1000_analysis/1g38_A/1g38_A_Bfactor.tsv +394 -0
  39. atlas_1000_analysis/1g38_A/1g38_A_Neq.tsv +394 -0
  40. atlas_1000_analysis/1g38_A/1g38_A_RMSD.tsv +1002 -0
  41. atlas_1000_analysis/1g38_A/1g38_A_RMSF.tsv +394 -0
  42. atlas_1000_analysis/1g38_A/1g38_A_contacts.tsv +394 -0
  43. atlas_1000_analysis/1g38_A/1g38_A_corresp.tsv +394 -0
  44. atlas_1000_analysis/1g38_A/1g38_A_gyrate.tsv +1001 -0
  45. atlas_1000_analysis/1g38_A/1g38_A_pLDDT.tsv +394 -0
  46. atlas_1000_analysis/1g38_A/README.txt +40 -0
  47. atlas_1000_analysis/1g38_A/extract.done +1 -0
  48. atlas_1000_analysis/1gqv_A/1gqv_A.pdb +0 -0
  49. atlas_1000_analysis/1gqv_A/1gqv_A_Bfactor.tsv +136 -0
  50. atlas_1000_analysis/1gqv_A/1gqv_A_Neq.tsv +136 -0
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1
+ REMARK GENERATED BY TRJCONV
2
+ TITLE Protein in water t= 0.00000 step= 0
3
+ REMARK THIS IS A SIMULATION BOX
4
+ CRYST1 63.972 50.453 45.096 90.00 90.00 90.00 P 1 1
5
+ MODEL 1
6
+ ATOM 1 N THR 1 17.160 10.670 14.900 1.00 0.00 N
7
+ ATOM 2 H1 THR 1 16.716 10.710 15.838 1.00 0.00 H
8
+ ATOM 3 H2 THR 1 17.548 9.714 14.770 1.00 0.00 H
9
+ ATOM 4 H3 THR 1 17.988 11.278 14.740 1.00 0.00 H
10
+ ATOM 5 CA THR 1 16.080 11.080 13.860 1.00 0.00 C
11
+ ATOM 6 HA THR 1 16.552 11.250 12.904 1.00 0.00 H
12
+ ATOM 7 CB THR 1 15.030 10.000 13.540 1.00 0.00 C
13
+ ATOM 8 HB THR 1 15.606 9.056 13.440 1.00 0.00 H
14
+ ATOM 9 OG1 THR 1 14.190 10.190 12.420 1.00 0.00 O
15
+ ATOM 10 HG1 THR 1 14.708 10.230 11.612 1.00 0.00 H
16
+ ATOM 11 CG2 THR 1 14.030 9.730 14.670 1.00 0.00 C
17
+ ATOM 12 1HG2 THR 1 13.398 8.876 14.348 1.00 0.00 H
18
+ ATOM 13 2HG2 THR 1 14.560 9.380 15.580 1.00 0.00 H
19
+ ATOM 14 3HG2 THR 1 13.362 10.608 14.810 1.00 0.00 H
20
+ ATOM 15 C THR 1 15.390 12.460 14.210 1.00 0.00 C
21
+ ATOM 16 O THR 1 15.890 13.230 15.030 1.00 0.00 O
22
+ ATOM 17 N GLN 2 14.310 12.850 13.530 1.00 0.00 N
23
+ ATOM 18 HN GLN 2 14.040 12.262 12.772 1.00 0.00 H
24
+ ATOM 19 CA GLN 2 13.530 14.030 13.770 1.00 0.00 C
25
+ ATOM 20 HA GLN 2 14.112 14.932 13.650 1.00 0.00 H
26
+ ATOM 21 CB GLN 2 12.330 14.170 12.780 1.00 0.00 C
27
+ ATOM 22 HB1 GLN 2 12.530 13.738 11.776 1.00 0.00 H
28
+ ATOM 23 HB2 GLN 2 11.428 13.600 13.090 1.00 0.00 H
29
+ ATOM 24 CG GLN 2 11.850 15.620 12.410 1.00 0.00 C
30
+ ATOM 25 HG1 GLN 2 11.108 15.720 11.588 1.00 0.00 H
31
+ ATOM 26 HG2 GLN 2 11.330 15.900 13.350 1.00 0.00 H
32
+ ATOM 27 CD GLN 2 12.890 16.710 12.320 1.00 0.00 C
33
+ ATOM 28 OE1 GLN 2 13.370 17.150 13.370 1.00 0.00 O
34
+ ATOM 29 NE2 GLN 2 13.170 17.240 11.090 1.00 0.00 N
35
+ ATOM 30 1HE2 GLN 2 12.800 16.850 10.248 1.00 0.00 H
36
+ ATOM 31 2HE2 GLN 2 13.910 17.910 11.020 1.00 0.00 H
37
+ ATOM 32 C GLN 2 12.960 14.130 15.160 1.00 0.00 C
38
+ ATOM 33 O GLN 2 12.610 13.120 15.790 1.00 0.00 O
39
+ ATOM 34 N GLY 3 12.820 15.330 15.620 1.00 0.00 N
40
+ ATOM 35 HN GLY 3 13.070 16.100 15.040 1.00 0.00 H
41
+ ATOM 36 CA GLY 3 12.220 15.710 16.870 1.00 0.00 C
42
+ ATOM 37 HA1 GLY 3 11.298 15.180 17.060 1.00 0.00 H
43
+ ATOM 38 HA2 GLY 3 12.942 15.570 17.662 1.00 0.00 H
44
+ ATOM 39 C GLY 3 11.820 17.080 16.870 1.00 0.00 C
45
+ ATOM 40 O GLY 3 11.190 17.540 15.900 1.00 0.00 O
46
+ ATOM 41 N ASN 4 12.200 17.860 17.880 1.00 0.00 N
47
+ ATOM 42 HN ASN 4 12.612 17.418 18.674 1.00 0.00 H
48
+ ATOM 43 CA ASN 4 12.040 19.290 17.950 1.00 0.00 C
49
+ ATOM 44 HA ASN 4 11.350 19.580 17.170 1.00 0.00 H
50
+ ATOM 45 CB ASN 4 11.430 19.690 19.250 1.00 0.00 C
51
+ ATOM 46 HB1 ASN 4 10.540 19.070 19.490 1.00 0.00 H
52
+ ATOM 47 HB2 ASN 4 12.180 19.660 20.070 1.00 0.00 H
53
+ ATOM 48 CG ASN 4 10.950 21.130 19.200 1.00 0.00 C
54
+ ATOM 49 OD1 ASN 4 10.980 21.780 18.170 1.00 0.00 O
55
+ ATOM 50 ND2 ASN 4 10.560 21.620 20.380 1.00 0.00 N
56
+ ATOM 51 1HD2 ASN 4 10.450 21.070 21.208 1.00 0.00 H
57
+ ATOM 52 2HD2 ASN 4 10.110 22.508 20.290 1.00 0.00 H
58
+ ATOM 53 C ASN 4 13.350 19.990 17.670 1.00 0.00 C
59
+ ATOM 54 O ASN 4 14.310 19.660 18.410 1.00 0.00 O
60
+ ATOM 55 N THR 5 13.470 20.910 16.740 1.00 0.00 N
61
+ ATOM 56 HN THR 5 12.704 21.218 16.182 1.00 0.00 H
62
+ ATOM 57 CA THR 5 14.620 21.830 16.670 1.00 0.00 C
63
+ ATOM 58 HA THR 5 15.510 21.230 16.790 1.00 0.00 H
64
+ ATOM 59 CB THR 5 14.730 22.710 15.390 1.00 0.00 C
65
+ ATOM 60 HB THR 5 15.410 23.570 15.570 1.00 0.00 H
66
+ ATOM 61 OG1 THR 5 13.440 23.160 14.960 1.00 0.00 O
67
+ ATOM 62 HG1 THR 5 13.188 23.844 15.584 1.00 0.00 H
68
+ ATOM 63 CG2 THR 5 15.380 21.950 14.250 1.00 0.00 C
69
+ ATOM 64 1HG2 THR 5 14.994 20.908 14.220 1.00 0.00 H
70
+ ATOM 65 2HG2 THR 5 15.300 22.598 13.352 1.00 0.00 H
71
+ ATOM 66 3HG2 THR 5 16.480 21.890 14.390 1.00 0.00 H
72
+ ATOM 67 C THR 5 14.580 22.780 17.890 1.00 0.00 C
73
+ ATOM 68 O THR 5 13.530 23.240 18.360 1.00 0.00 O
74
+ ATOM 69 N CYS 6 15.710 23.150 18.470 1.00 0.00 N
75
+ ATOM 70 HN CYS 6 16.600 22.880 18.110 1.00 0.00 H
76
+ ATOM 71 CA CYS 6 15.870 24.190 19.440 1.00 0.00 C
77
+ ATOM 72 HA CYS 6 15.052 24.100 20.138 1.00 0.00 H
78
+ ATOM 73 CB CYS 6 17.320 23.980 20.040 1.00 0.00 C
79
+ ATOM 74 HB1 CYS 6 17.330 22.922 20.380 1.00 0.00 H
80
+ ATOM 75 HB2 CYS 6 18.010 24.120 19.180 1.00 0.00 H
81
+ ATOM 76 SG CYS 6 17.570 25.130 21.400 1.00 0.00 S
82
+ ATOM 77 C CYS 6 15.710 25.490 18.710 1.00 0.00 C
83
+ ATOM 78 O CYS 6 16.550 25.880 17.890 1.00 0.00 O
84
+ ATOM 79 N GLY 7 14.660 26.220 18.940 1.00 0.00 N
85
+ ATOM 80 HN GLY 7 14.190 26.030 19.798 1.00 0.00 H
86
+ ATOM 81 CA GLY 7 14.190 27.190 18.020 1.00 0.00 C
87
+ ATOM 82 HA1 GLY 7 13.352 27.710 18.460 1.00 0.00 H
88
+ ATOM 83 HA2 GLY 7 14.968 27.928 17.900 1.00 0.00 H
89
+ ATOM 84 C GLY 7 13.970 26.720 16.570 1.00 0.00 C
90
+ ATOM 85 O GLY 7 13.190 25.830 16.290 1.00 0.00 O
91
+ ATOM 86 N GLY 8 14.820 27.280 15.660 1.00 0.00 N
92
+ ATOM 87 HN GLY 8 15.528 27.900 15.990 1.00 0.00 H
93
+ ATOM 88 CA GLY 8 14.800 26.970 14.240 1.00 0.00 C
94
+ ATOM 89 HA1 GLY 8 13.960 26.340 13.990 1.00 0.00 H
95
+ ATOM 90 HA2 GLY 8 14.880 27.912 13.718 1.00 0.00 H
96
+ ATOM 91 C GLY 8 15.960 26.180 13.770 1.00 0.00 C
97
+ ATOM 92 O GLY 8 16.150 25.950 12.580 1.00 0.00 O
98
+ ATOM 93 N GLU 9 16.840 25.830 14.750 1.00 0.00 N
99
+ ATOM 94 HN GLU 9 16.760 26.020 15.724 1.00 0.00 H
100
+ ATOM 95 CA GLU 9 18.130 25.310 14.370 1.00 0.00 C
101
+ ATOM 96 HA GLU 9 18.150 24.972 13.344 1.00 0.00 H
102
+ ATOM 97 CB GLU 9 19.260 26.240 14.610 1.00 0.00 C
103
+ ATOM 98 HB1 GLU 9 19.140 26.902 15.494 1.00 0.00 H
104
+ ATOM 99 HB2 GLU 9 20.266 25.802 14.780 1.00 0.00 H
105
+ ATOM 100 CG GLU 9 19.450 27.280 13.410 1.00 0.00 C
106
+ ATOM 101 HG1 GLU 9 20.450 26.990 13.020 1.00 0.00 H
107
+ ATOM 102 HG2 GLU 9 18.692 26.990 12.652 1.00 0.00 H
108
+ ATOM 103 CD GLU 9 19.290 28.770 13.770 1.00 0.00 C
109
+ ATOM 104 OE1 GLU 9 20.130 29.410 14.440 1.00 0.00 O
110
+ ATOM 105 OE2 GLU 9 18.260 29.350 13.300 1.00 0.00 O
111
+ ATOM 106 C GLU 9 18.410 24.010 15.070 1.00 0.00 C
112
+ ATOM 107 O GLU 9 18.030 23.860 16.230 1.00 0.00 O
113
+ ATOM 108 N THR 10 19.160 23.130 14.400 1.00 0.00 N
114
+ ATOM 109 HN THR 10 19.528 23.270 13.484 1.00 0.00 H
115
+ ATOM 110 CA THR 10 19.810 22.010 15.060 1.00 0.00 C
116
+ ATOM 111 HA THR 10 19.130 21.480 15.710 1.00 0.00 H
117
+ ATOM 112 CB THR 10 20.180 20.880 14.120 1.00 0.00 C
118
+ ATOM 113 HB THR 10 20.908 21.318 13.402 1.00 0.00 H
119
+ ATOM 114 OG1 THR 10 19.020 20.370 13.500 1.00 0.00 O
120
+ ATOM 115 HG1 THR 10 19.338 19.872 12.744 1.00 0.00 H
121
+ ATOM 116 CG2 THR 10 20.740 19.630 14.850 1.00 0.00 C
122
+ ATOM 117 1HG2 THR 10 21.020 18.948 14.018 1.00 0.00 H
123
+ ATOM 118 2HG2 THR 10 21.676 19.760 15.434 1.00 0.00 H
124
+ ATOM 119 3HG2 THR 10 20.062 19.220 15.628 1.00 0.00 H
125
+ ATOM 120 C THR 10 21.030 22.390 15.820 1.00 0.00 C
126
+ ATOM 121 O THR 10 21.910 22.960 15.200 1.00 0.00 O
127
+ ATOM 122 N CYS 11 21.170 22.130 17.140 1.00 0.00 N
128
+ ATOM 123 HN CYS 11 20.492 21.532 17.560 1.00 0.00 H
129
+ ATOM 124 CA CYS 11 22.360 22.460 17.900 1.00 0.00 C
130
+ ATOM 125 HA CYS 11 22.598 23.494 17.702 1.00 0.00 H
131
+ ATOM 126 CB CYS 11 22.160 22.410 19.440 1.00 0.00 C
132
+ ATOM 127 HB1 CYS 11 22.060 21.364 19.802 1.00 0.00 H
133
+ ATOM 128 HB2 CYS 11 23.142 22.750 19.830 1.00 0.00 H
134
+ ATOM 129 SG CYS 11 20.740 23.340 20.160 1.00 0.00 S
135
+ ATOM 130 C CYS 11 23.680 21.610 17.570 1.00 0.00 C
136
+ ATOM 131 O CYS 11 23.500 20.460 17.160 1.00 0.00 O
137
+ ATOM 132 N SER 12 24.910 22.120 17.770 1.00 0.00 N
138
+ ATOM 133 HN SER 12 25.060 23.036 18.132 1.00 0.00 H
139
+ ATOM 134 CA SER 12 26.140 21.400 17.690 1.00 0.00 C
140
+ ATOM 135 HA SER 12 26.120 20.754 16.824 1.00 0.00 H
141
+ ATOM 136 CB SER 12 27.260 22.410 17.340 1.00 0.00 C
142
+ ATOM 137 HB1 SER 12 28.092 21.828 16.888 1.00 0.00 H
143
+ ATOM 138 HB2 SER 12 26.760 23.070 16.600 1.00 0.00 H
144
+ ATOM 139 OG SER 12 27.710 23.300 18.400 1.00 0.00 O
145
+ ATOM 140 HG1 SER 12 28.228 23.966 17.942 1.00 0.00 H
146
+ ATOM 141 C SER 12 26.330 20.630 18.980 1.00 0.00 C
147
+ ATOM 142 O SER 12 25.740 20.940 20.040 1.00 0.00 O
148
+ ATOM 143 N ALA 13 27.180 19.620 18.890 1.00 0.00 N
149
+ ATOM 144 HN ALA 13 27.360 19.218 17.996 1.00 0.00 H
150
+ ATOM 145 CA ALA 13 27.700 18.940 20.090 1.00 0.00 C
151
+ ATOM 146 HA ALA 13 26.962 18.252 20.478 1.00 0.00 H
152
+ ATOM 147 CB ALA 13 28.760 17.830 19.730 1.00 0.00 C
153
+ ATOM 148 HB1 ALA 13 29.232 17.298 20.584 1.00 0.00 H
154
+ ATOM 149 HB2 ALA 13 28.352 17.124 18.974 1.00 0.00 H
155
+ ATOM 150 HB3 ALA 13 29.572 18.330 19.160 1.00 0.00 H
156
+ ATOM 151 C ALA 13 28.370 19.800 21.190 1.00 0.00 C
157
+ ATOM 152 O ALA 13 28.320 19.390 22.350 1.00 0.00 O
158
+ ATOM 153 N ALA 14 28.940 20.920 20.780 1.00 0.00 N
159
+ ATOM 154 HN ALA 14 29.030 21.220 19.832 1.00 0.00 H
160
+ ATOM 155 CA ALA 14 29.540 21.820 21.690 1.00 0.00 C
161
+ ATOM 156 HA ALA 14 30.102 21.288 22.442 1.00 0.00 H
162
+ ATOM 157 CB ALA 14 30.510 22.680 20.810 1.00 0.00 C
163
+ ATOM 158 HB1 ALA 14 31.134 21.946 20.258 1.00 0.00 H
164
+ ATOM 159 HB2 ALA 14 29.922 23.228 20.042 1.00 0.00 H
165
+ ATOM 160 HB3 ALA 14 31.080 23.438 21.390 1.00 0.00 H
166
+ ATOM 161 C ALA 14 28.540 22.730 22.460 1.00 0.00 C
167
+ ATOM 162 O ALA 14 28.790 23.370 23.490 1.00 0.00 O
168
+ ATOM 163 N GLN 15 27.290 22.790 21.990 1.00 0.00 N
169
+ ATOM 164 HN GLN 15 27.120 22.208 21.198 1.00 0.00 H
170
+ ATOM 165 CA GLN 15 26.180 23.610 22.470 1.00 0.00 C
171
+ ATOM 166 HA GLN 15 26.640 24.380 23.070 1.00 0.00 H
172
+ ATOM 167 CB GLN 15 25.370 24.220 21.240 1.00 0.00 C
173
+ ATOM 168 HB1 GLN 15 25.070 23.468 20.478 1.00 0.00 H
174
+ ATOM 169 HB2 GLN 15 24.380 24.630 21.530 1.00 0.00 H
175
+ ATOM 170 CG GLN 15 26.070 25.390 20.460 1.00 0.00 C
176
+ ATOM 171 HG1 GLN 15 26.080 26.304 21.092 1.00 0.00 H
177
+ ATOM 172 HG2 GLN 15 27.068 24.962 20.220 1.00 0.00 H
178
+ ATOM 173 CD GLN 15 25.230 25.750 19.250 1.00 0.00 C
179
+ ATOM 174 OE1 GLN 15 24.740 24.940 18.420 1.00 0.00 O
180
+ ATOM 175 NE2 GLN 15 24.990 27.110 19.030 1.00 0.00 N
181
+ ATOM 176 1HE2 GLN 15 25.480 27.800 19.560 1.00 0.00 H
182
+ ATOM 177 2HE2 GLN 15 24.542 27.368 18.174 1.00 0.00 H
183
+ ATOM 178 C GLN 15 25.220 22.800 23.320 1.00 0.00 C
184
+ ATOM 179 O GLN 15 25.320 21.570 23.440 1.00 0.00 O
185
+ ATOM 180 N VAL 16 24.370 23.520 24.000 1.00 0.00 N
186
+ ATOM 181 HN VAL 16 24.480 24.510 24.040 1.00 0.00 H
187
+ ATOM 182 CA VAL 16 23.160 22.950 24.560 1.00 0.00 C
188
+ ATOM 183 HA VAL 16 22.990 21.982 24.112 1.00 0.00 H
189
+ ATOM 184 CB VAL 16 23.370 22.750 26.080 1.00 0.00 C
190
+ ATOM 185 HB VAL 16 24.372 22.280 26.180 1.00 0.00 H
191
+ ATOM 186 CG1 VAL 16 23.600 24.120 26.730 1.00 0.00 C
192
+ ATOM 187 1HG1 VAL 16 24.476 24.614 26.258 1.00 0.00 H
193
+ ATOM 188 2HG1 VAL 16 22.780 24.850 26.550 1.00 0.00 H
194
+ ATOM 189 3HG1 VAL 16 23.740 24.110 27.832 1.00 0.00 H
195
+ ATOM 190 CG2 VAL 16 22.250 21.910 26.750 1.00 0.00 C
196
+ ATOM 191 1HG2 VAL 16 22.480 21.620 27.798 1.00 0.00 H
197
+ ATOM 192 2HG2 VAL 16 21.452 22.658 26.940 1.00 0.00 H
198
+ ATOM 193 3HG2 VAL 16 21.848 21.028 26.208 1.00 0.00 H
199
+ ATOM 194 C VAL 16 21.930 23.830 24.310 1.00 0.00 C
200
+ ATOM 195 O VAL 16 22.050 25.010 24.110 1.00 0.00 O
201
+ ATOM 196 N CYS 17 20.730 23.210 24.300 1.00 0.00 N
202
+ ATOM 197 HN CYS 17 20.582 22.276 24.618 1.00 0.00 H
203
+ ATOM 198 CA CYS 17 19.540 23.990 23.990 1.00 0.00 C
204
+ ATOM 199 HA CYS 17 19.772 24.894 23.448 1.00 0.00 H
205
+ ATOM 200 CB CYS 17 18.410 23.150 23.400 1.00 0.00 C
206
+ ATOM 201 HB1 CYS 17 18.810 22.760 22.440 1.00 0.00 H
207
+ ATOM 202 HB2 CYS 17 18.210 22.378 24.172 1.00 0.00 H
208
+ ATOM 203 SG CYS 17 16.890 24.100 23.040 1.00 0.00 S
209
+ ATOM 204 C CYS 17 19.040 24.470 25.420 1.00 0.00 C
210
+ ATOM 205 O CYS 17 18.490 23.660 26.170 1.00 0.00 O
211
+ ATOM 206 N LEU 18 19.130 25.770 25.680 1.00 0.00 N
212
+ ATOM 207 HN LEU 18 19.612 26.372 25.048 1.00 0.00 H
213
+ ATOM 208 CA LEU 18 18.520 26.310 26.890 1.00 0.00 C
214
+ ATOM 209 HA LEU 18 17.940 25.570 27.420 1.00 0.00 H
215
+ ATOM 210 CB LEU 18 19.480 27.010 27.880 1.00 0.00 C
216
+ ATOM 211 HB1 LEU 18 19.882 27.964 27.478 1.00 0.00 H
217
+ ATOM 212 HB2 LEU 18 18.998 27.312 28.834 1.00 0.00 H
218
+ ATOM 213 CG LEU 18 20.710 26.260 28.170 1.00 0.00 C
219
+ ATOM 214 HG LEU 18 21.270 25.960 27.260 1.00 0.00 H
220
+ ATOM 215 CD1 LEU 18 21.850 27.080 28.940 1.00 0.00 C
221
+ ATOM 216 1HD1 LEU 18 21.670 27.200 30.030 1.00 0.00 H
222
+ ATOM 217 2HD1 LEU 18 22.790 26.490 28.910 1.00 0.00 H
223
+ ATOM 218 3HD1 LEU 18 21.940 28.092 28.490 1.00 0.00 H
224
+ ATOM 219 CD2 LEU 18 20.450 24.930 28.910 1.00 0.00 C
225
+ ATOM 220 1HD2 LEU 18 20.040 25.290 29.878 1.00 0.00 H
226
+ ATOM 221 2HD2 LEU 18 19.686 24.458 28.256 1.00 0.00 H
227
+ ATOM 222 3HD2 LEU 18 21.368 24.342 29.130 1.00 0.00 H
228
+ ATOM 223 C LEU 18 17.400 27.310 26.620 1.00 0.00 C
229
+ ATOM 224 O LEU 18 17.610 28.220 25.770 1.00 0.00 O
230
+ ATOM 225 N LYS 19 16.230 27.190 27.300 1.00 0.00 N
231
+ ATOM 226 HN LYS 19 16.150 26.522 28.036 1.00 0.00 H
232
+ ATOM 227 CA LYS 19 15.060 27.900 26.960 1.00 0.00 C
233
+ ATOM 228 HA LYS 19 14.332 27.572 27.688 1.00 0.00 H
234
+ ATOM 229 CB LYS 19 15.130 29.420 27.190 1.00 0.00 C
235
+ ATOM 230 HB1 LYS 19 15.780 30.010 26.510 1.00 0.00 H
236
+ ATOM 231 HB2 LYS 19 14.074 29.752 27.100 1.00 0.00 H
237
+ ATOM 232 CG LYS 19 15.440 29.790 28.700 1.00 0.00 C
238
+ ATOM 233 HG1 LYS 19 16.490 29.550 28.970 1.00 0.00 H
239
+ ATOM 234 HG2 LYS 19 15.110 30.848 28.780 1.00 0.00 H
240
+ ATOM 235 CD LYS 19 14.680 29.020 29.780 1.00 0.00 C
241
+ ATOM 236 HD1 LYS 19 13.632 29.050 29.410 1.00 0.00 H
242
+ ATOM 237 HD2 LYS 19 15.030 27.968 29.710 1.00 0.00 H
243
+ ATOM 238 CE LYS 19 14.890 29.440 31.240 1.00 0.00 C
244
+ ATOM 239 HE1 LYS 19 15.862 29.250 31.742 1.00 0.00 H
245
+ ATOM 240 HE2 LYS 19 14.730 30.536 31.320 1.00 0.00 H
246
+ ATOM 241 NZ LYS 19 13.860 28.790 32.070 1.00 0.00 N
247
+ ATOM 242 HZ1 LYS 19 12.942 29.140 31.730 1.00 0.00 H
248
+ ATOM 243 HZ2 LYS 19 13.890 27.754 31.990 1.00 0.00 H
249
+ ATOM 244 HZ3 LYS 19 14.010 29.070 33.060 1.00 0.00 H
250
+ ATOM 245 C LYS 19 14.650 27.680 25.520 1.00 0.00 C
251
+ ATOM 246 O LYS 19 13.860 26.780 25.270 1.00 0.00 O
252
+ ATOM 247 N GLY 20 15.050 28.530 24.530 1.00 0.00 N
253
+ ATOM 248 HN GLY 20 15.678 29.276 24.740 1.00 0.00 H
254
+ ATOM 249 CA GLY 20 14.680 28.400 23.180 1.00 0.00 C
255
+ ATOM 250 HA1 GLY 20 14.310 27.388 23.100 1.00 0.00 H
256
+ ATOM 251 HA2 GLY 20 13.838 29.012 22.890 1.00 0.00 H
257
+ ATOM 252 C GLY 20 15.800 28.680 22.180 1.00 0.00 C
258
+ ATOM 253 O GLY 20 15.560 28.940 20.980 1.00 0.00 O
259
+ ATOM 254 N LYS 21 17.040 28.580 22.690 1.00 0.00 N
260
+ ATOM 255 HN LYS 21 17.250 28.470 23.658 1.00 0.00 H
261
+ ATOM 256 CA LYS 21 18.130 28.840 21.810 1.00 0.00 C
262
+ ATOM 257 HA LYS 21 17.870 28.538 20.806 1.00 0.00 H
263
+ ATOM 258 CB LYS 21 18.660 30.330 21.850 1.00 0.00 C
264
+ ATOM 259 HB1 LYS 21 17.790 31.010 21.730 1.00 0.00 H
265
+ ATOM 260 HB2 LYS 21 19.232 30.600 22.762 1.00 0.00 H
266
+ ATOM 261 CG LYS 21 19.530 30.720 20.670 1.00 0.00 C
267
+ ATOM 262 HG1 LYS 21 20.318 29.952 20.520 1.00 0.00 H
268
+ ATOM 263 HG2 LYS 21 18.968 30.640 19.716 1.00 0.00 H
269
+ ATOM 264 CD LYS 21 20.150 32.080 20.840 1.00 0.00 C
270
+ ATOM 265 HD1 LYS 21 19.370 32.870 20.850 1.00 0.00 H
271
+ ATOM 266 HD2 LYS 21 20.652 32.200 21.824 1.00 0.00 H
272
+ ATOM 267 CE LYS 21 21.210 32.480 19.810 1.00 0.00 C
273
+ ATOM 268 HE1 LYS 21 22.088 31.802 19.880 1.00 0.00 H
274
+ ATOM 269 HE2 LYS 21 20.878 32.390 18.754 1.00 0.00 H
275
+ ATOM 270 NZ LYS 21 21.610 33.830 20.180 1.00 0.00 N
276
+ ATOM 271 HZ1 LYS 21 22.020 34.350 19.378 1.00 0.00 H
277
+ ATOM 272 HZ2 LYS 21 20.732 34.370 20.320 1.00 0.00 H
278
+ ATOM 273 HZ3 LYS 21 22.112 33.930 21.084 1.00 0.00 H
279
+ ATOM 274 C LYS 21 19.320 27.950 22.210 1.00 0.00 C
280
+ ATOM 275 O LYS 21 19.720 27.790 23.370 1.00 0.00 O
281
+ ATOM 276 N CYS 22 19.980 27.370 21.170 1.00 0.00 N
282
+ ATOM 277 HN CYS 22 19.632 27.410 20.236 1.00 0.00 H
283
+ ATOM 278 CA CYS 22 21.230 26.680 21.330 1.00 0.00 C
284
+ ATOM 279 HA CYS 22 21.080 25.844 21.998 1.00 0.00 H
285
+ ATOM 280 CB CYS 22 21.700 26.160 19.950 1.00 0.00 C
286
+ ATOM 281 HB1 CYS 22 21.920 27.028 19.292 1.00 0.00 H
287
+ ATOM 282 HB2 CYS 22 22.632 25.558 19.980 1.00 0.00 H
288
+ ATOM 283 SG CYS 22 20.470 25.080 19.110 1.00 0.00 S
289
+ ATOM 284 C CYS 22 22.370 27.620 21.850 1.00 0.00 C
290
+ ATOM 285 O CYS 22 22.670 28.650 21.270 1.00 0.00 O
291
+ ATOM 286 N VAL 23 23.070 27.210 22.890 1.00 0.00 N
292
+ ATOM 287 HN VAL 23 22.800 26.460 23.490 1.00 0.00 H
293
+ ATOM 288 CA VAL 23 24.120 28.060 23.430 1.00 0.00 C
294
+ ATOM 289 HA VAL 23 24.530 28.720 22.680 1.00 0.00 H
295
+ ATOM 290 CB VAL 23 23.600 28.810 24.640 1.00 0.00 C
296
+ ATOM 291 HB VAL 23 24.396 29.268 25.266 1.00 0.00 H
297
+ ATOM 292 CG1 VAL 23 22.650 30.030 24.330 1.00 0.00 C
298
+ ATOM 293 1HG1 VAL 23 23.110 30.672 23.548 1.00 0.00 H
299
+ ATOM 294 2HG1 VAL 23 21.708 29.518 24.040 1.00 0.00 H
300
+ ATOM 295 3HG1 VAL 23 22.550 30.728 25.188 1.00 0.00 H
301
+ ATOM 296 CG2 VAL 23 22.970 27.860 25.710 1.00 0.00 C
302
+ ATOM 297 1HG2 VAL 23 22.030 27.360 25.390 1.00 0.00 H
303
+ ATOM 298 2HG2 VAL 23 23.702 27.168 26.180 1.00 0.00 H
304
+ ATOM 299 3HG2 VAL 23 22.612 28.526 26.524 1.00 0.00 H
305
+ ATOM 300 C VAL 23 25.290 27.170 23.960 1.00 0.00 C
306
+ ATOM 301 O VAL 23 25.160 25.960 24.170 1.00 0.00 O
307
+ ATOM 302 N CYS 24 26.560 27.650 24.150 1.00 0.00 N
308
+ ATOM 303 HN CYS 24 26.690 28.622 23.970 1.00 0.00 H
309
+ ATOM 304 CA CYS 24 27.640 26.800 24.560 1.00 0.00 C
310
+ ATOM 305 HA CYS 24 27.620 25.960 23.880 1.00 0.00 H
311
+ ATOM 306 CB CYS 24 28.980 27.540 24.450 1.00 0.00 C
312
+ ATOM 307 HB1 CYS 24 29.140 28.374 25.164 1.00 0.00 H
313
+ ATOM 308 HB2 CYS 24 29.770 26.790 24.670 1.00 0.00 H
314
+ ATOM 309 SG CYS 24 29.350 28.410 22.880 1.00 0.00 S
315
+ ATOM 310 C CYS 24 27.470 26.220 25.970 1.00 0.00 C
316
+ ATOM 311 O CYS 24 27.160 26.980 26.810 1.00 0.00 O
317
+ ATOM 312 N ASN 25 27.620 24.940 26.210 1.00 0.00 N
318
+ ATOM 313 HN ASN 25 27.830 24.330 25.450 1.00 0.00 H
319
+ ATOM 314 CA ASN 25 27.640 24.340 27.540 1.00 0.00 C
320
+ ATOM 315 HA ASN 25 26.752 24.794 27.954 1.00 0.00 H
321
+ ATOM 316 CB ASN 25 27.390 22.780 27.540 1.00 0.00 C
322
+ ATOM 317 HB1 ASN 25 27.620 22.318 28.524 1.00 0.00 H
323
+ ATOM 318 HB2 ASN 25 26.358 22.550 27.200 1.00 0.00 H
324
+ ATOM 319 CG ASN 25 28.350 21.970 26.550 1.00 0.00 C
325
+ ATOM 320 OD1 ASN 25 29.440 22.320 26.280 1.00 0.00 O
326
+ ATOM 321 ND2 ASN 25 27.840 20.800 26.150 1.00 0.00 N
327
+ ATOM 322 1HD2 ASN 25 26.910 20.470 26.310 1.00 0.00 H
328
+ ATOM 323 2HD2 ASN 25 28.432 20.178 25.638 1.00 0.00 H
329
+ ATOM 324 C ASN 25 28.720 24.870 28.500 1.00 0.00 C
330
+ ATOM 325 O ASN 25 29.710 25.510 28.040 1.00 0.00 O
331
+ ATOM 326 N GLU 26 28.630 24.470 29.780 1.00 0.00 N
332
+ ATOM 327 HN GLU 26 27.790 24.080 30.150 1.00 0.00 H
333
+ ATOM 328 CA GLU 26 29.710 24.700 30.700 1.00 0.00 C
334
+ ATOM 329 HA GLU 26 29.830 25.764 30.840 1.00 0.00 H
335
+ ATOM 330 CB GLU 26 29.310 24.180 32.130 1.00 0.00 C
336
+ ATOM 331 HB1 GLU 26 28.870 23.160 32.160 1.00 0.00 H
337
+ ATOM 332 HB2 GLU 26 30.258 24.210 32.708 1.00 0.00 H
338
+ ATOM 333 CG GLU 26 28.380 25.200 32.870 1.00 0.00 C
339
+ ATOM 334 HG1 GLU 26 28.892 26.184 32.910 1.00 0.00 H
340
+ ATOM 335 HG2 GLU 26 27.432 25.350 32.310 1.00 0.00 H
341
+ ATOM 336 CD GLU 26 28.020 24.660 34.240 1.00 0.00 C
342
+ ATOM 337 OE1 GLU 26 28.880 24.280 35.070 1.00 0.00 O
343
+ ATOM 338 OE2 GLU 26 26.820 24.670 34.620 1.00 0.00 O
344
+ ATOM 339 C GLU 26 31.100 24.140 30.280 1.00 0.00 C
345
+ ATOM 340 O GLU 26 31.220 22.970 30.010 1.00 0.00 O
346
+ ATOM 341 N VAL 27 32.060 25.030 30.230 1.00 0.00 N
347
+ ATOM 342 HN VAL 27 31.760 25.942 30.500 1.00 0.00 H
348
+ ATOM 343 CA VAL 27 33.430 24.810 29.810 1.00 0.00 C
349
+ ATOM 344 HA VAL 27 33.520 24.000 29.100 1.00 0.00 H
350
+ ATOM 345 CB VAL 27 34.020 25.890 28.840 1.00 0.00 C
351
+ ATOM 346 HB VAL 27 33.870 26.864 29.352 1.00 0.00 H
352
+ ATOM 347 CG1 VAL 27 35.530 25.910 28.630 1.00 0.00 C
353
+ ATOM 348 1HG1 VAL 27 35.890 25.040 28.040 1.00 0.00 H
354
+ ATOM 349 2HG1 VAL 27 35.790 26.832 28.068 1.00 0.00 H
355
+ ATOM 350 3HG1 VAL 27 36.078 25.860 29.596 1.00 0.00 H
356
+ ATOM 351 CG2 VAL 27 33.270 25.930 27.580 1.00 0.00 C
357
+ ATOM 352 1HG2 VAL 27 32.184 26.110 27.740 1.00 0.00 H
358
+ ATOM 353 2HG2 VAL 27 33.642 26.794 26.988 1.00 0.00 H
359
+ ATOM 354 3HG2 VAL 27 33.400 25.040 26.930 1.00 0.00 H
360
+ ATOM 355 C VAL 27 34.380 24.590 30.980 1.00 0.00 C
361
+ ATOM 356 O VAL 27 34.820 25.570 31.630 1.00 0.00 O
362
+ ATOM 357 N HIS 28 34.820 23.320 31.170 1.00 0.00 N
363
+ ATOM 358 HN HIS 28 34.432 22.534 30.692 1.00 0.00 H
364
+ ATOM 359 CA HIS 28 35.970 23.010 32.100 1.00 0.00 C
365
+ ATOM 360 HA HIS 28 36.330 23.980 32.410 1.00 0.00 H
366
+ ATOM 361 CB HIS 28 35.480 22.140 33.270 1.00 0.00 C
367
+ ATOM 362 HB1 HIS 28 35.500 21.104 32.872 1.00 0.00 H
368
+ ATOM 363 HB2 HIS 28 36.148 22.180 34.158 1.00 0.00 H
369
+ ATOM 364 ND1 HIS 28 33.990 23.330 35.060 1.00 0.00 N
370
+ ATOM 365 CG HIS 28 34.120 22.590 33.880 1.00 0.00 C
371
+ ATOM 366 CE1 HIS 28 32.690 23.260 35.380 1.00 0.00 C
372
+ ATOM 367 HE1 HIS 28 32.300 23.890 36.180 1.00 0.00 H
373
+ ATOM 368 NE2 HIS 28 31.990 22.560 34.450 1.00 0.00 N
374
+ ATOM 369 HE2 HIS 28 31.026 22.450 34.210 1.00 0.00 H
375
+ ATOM 370 CD2 HIS 28 32.910 22.110 33.490 1.00 0.00 C
376
+ ATOM 371 HD2 HIS 28 32.690 21.432 32.674 1.00 0.00 H
377
+ ATOM 372 C HIS 28 37.130 22.260 31.330 1.00 0.00 C
378
+ ATOM 373 O HIS 28 36.830 21.170 30.810 1.00 0.00 O
379
+ ATOM 374 N CYS 29 38.370 22.780 31.190 1.00 0.00 N
380
+ ATOM 375 HN CYS 29 38.700 23.578 31.688 1.00 0.00 H
381
+ ATOM 376 CA CYS 29 39.470 22.090 30.470 1.00 0.00 C
382
+ ATOM 377 HA CYS 29 39.082 21.144 30.122 1.00 0.00 H
383
+ ATOM 378 CB CYS 29 39.800 22.830 29.110 1.00 0.00 C
384
+ ATOM 379 HB1 CYS 29 38.790 23.080 28.720 1.00 0.00 H
385
+ ATOM 380 HB2 CYS 29 40.260 23.810 29.360 1.00 0.00 H
386
+ ATOM 381 SG CYS 29 40.780 21.840 27.930 1.00 0.00 S
387
+ ATOM 382 C CYS 29 40.700 21.970 31.330 1.00 0.00 C
388
+ ATOM 383 O CYS 29 41.060 22.940 31.990 1.00 0.00 O
389
+ ATOM 384 N ARG 30 41.410 20.790 31.410 1.00 0.00 N
390
+ ATOM 385 HN ARG 30 41.128 20.004 30.866 1.00 0.00 H
391
+ ATOM 386 CA ARG 30 42.560 20.580 32.270 1.00 0.00 C
392
+ ATOM 387 HA ARG 30 42.230 20.780 33.278 1.00 0.00 H
393
+ ATOM 388 CB ARG 30 42.960 19.110 32.260 1.00 0.00 C
394
+ ATOM 389 HB1 ARG 30 42.046 18.584 32.608 1.00 0.00 H
395
+ ATOM 390 HB2 ARG 30 43.050 18.850 31.184 1.00 0.00 H
396
+ ATOM 391 CG ARG 30 44.210 18.840 33.160 1.00 0.00 C
397
+ ATOM 392 HG1 ARG 30 45.076 19.366 32.702 1.00 0.00 H
398
+ ATOM 393 HG2 ARG 30 44.120 19.258 34.186 1.00 0.00 H
399
+ ATOM 394 CD ARG 30 44.470 17.380 33.270 1.00 0.00 C
400
+ ATOM 395 HD1 ARG 30 43.648 16.968 33.892 1.00 0.00 H
401
+ ATOM 396 HD2 ARG 30 44.400 16.908 32.266 1.00 0.00 H
402
+ ATOM 397 NE ARG 30 45.810 17.150 33.930 1.00 0.00 N
403
+ ATOM 398 HE ARG 30 46.576 16.752 33.424 1.00 0.00 H
404
+ ATOM 399 CZ ARG 30 45.970 17.280 35.280 1.00 0.00 C
405
+ ATOM 400 NH1 ARG 30 44.960 17.470 36.120 1.00 0.00 N
406
+ ATOM 401 1HH1 ARG 30 44.116 17.818 35.712 1.00 0.00 H
407
+ ATOM 402 2HH1 ARG 30 45.248 17.748 37.036 1.00 0.00 H
408
+ ATOM 403 NH2 ARG 30 47.160 17.110 35.690 1.00 0.00 N
409
+ ATOM 404 1HH2 ARG 30 47.896 16.910 35.044 1.00 0.00 H
410
+ ATOM 405 2HH2 ARG 30 47.310 17.050 36.676 1.00 0.00 H
411
+ ATOM 406 C ARG 30 43.810 21.450 31.970 1.00 0.00 C
412
+ ATOM 407 O ARG 30 44.480 21.950 32.850 1.00 0.00 O
413
+ ATOM 408 N ILE 31 44.060 21.560 30.630 1.00 0.00 N
414
+ ATOM 409 HN ILE 31 43.410 21.210 29.960 1.00 0.00 H
415
+ ATOM 410 CA ILE 31 45.240 22.130 30.020 1.00 0.00 C
416
+ ATOM 411 HA ILE 31 46.106 21.738 30.532 1.00 0.00 H
417
+ ATOM 412 CB ILE 31 45.540 21.810 28.590 1.00 0.00 C
418
+ ATOM 413 HB ILE 31 46.378 22.458 28.252 1.00 0.00 H
419
+ ATOM 414 CG2 ILE 31 45.820 20.250 28.410 1.00 0.00 C
420
+ ATOM 415 1HG2 ILE 31 46.872 20.030 28.690 1.00 0.00 H
421
+ ATOM 416 2HG2 ILE 31 45.070 19.740 29.050 1.00 0.00 H
422
+ ATOM 417 3HG2 ILE 31 45.740 20.050 27.320 1.00 0.00 H
423
+ ATOM 418 CG1 ILE 31 44.330 22.160 27.740 1.00 0.00 C
424
+ ATOM 419 1HG1 ILE 31 43.504 21.424 27.840 1.00 0.00 H
425
+ ATOM 420 2HG1 ILE 31 44.150 23.218 28.030 1.00 0.00 H
426
+ ATOM 421 CD ILE 31 44.530 22.130 26.280 1.00 0.00 C
427
+ ATOM 422 HD1 ILE 31 43.726 22.766 25.852 1.00 0.00 H
428
+ ATOM 423 HD2 ILE 31 45.466 22.638 25.962 1.00 0.00 H
429
+ ATOM 424 HD3 ILE 31 44.400 21.114 25.852 1.00 0.00 H
430
+ ATOM 425 C ILE 31 45.300 23.710 30.170 1.00 0.00 C
431
+ ATOM 426 O ILE 31 44.330 24.480 30.090 1.00 0.00 O
432
+ ATOM 427 N ARG 32 46.550 24.210 30.480 1.00 0.00 N
433
+ ATOM 428 HN ARG 32 47.260 23.510 30.490 1.00 0.00 H
434
+ ATOM 429 CA ARG 32 46.900 25.560 30.690 1.00 0.00 C
435
+ ATOM 430 HA ARG 32 46.024 26.118 30.988 1.00 0.00 H
436
+ ATOM 431 CB ARG 32 47.770 25.890 31.890 1.00 0.00 C
437
+ ATOM 432 HB1 ARG 32 48.570 25.120 31.830 1.00 0.00 H
438
+ ATOM 433 HB2 ARG 32 48.298 26.866 31.830 1.00 0.00 H
439
+ ATOM 434 CG ARG 32 47.110 25.940 33.310 1.00 0.00 C
440
+ ATOM 435 HG1 ARG 32 47.768 26.498 34.008 1.00 0.00 H
441
+ ATOM 436 HG2 ARG 32 46.214 26.596 33.260 1.00 0.00 H
442
+ ATOM 437 CD ARG 32 46.610 24.650 34.000 1.00 0.00 C
443
+ ATOM 438 HD1 ARG 32 46.122 25.028 34.924 1.00 0.00 H
444
+ ATOM 439 HD2 ARG 32 45.952 24.052 33.332 1.00 0.00 H
445
+ ATOM 440 NE ARG 32 47.830 23.930 34.430 1.00 0.00 N
446
+ ATOM 441 HE ARG 32 48.586 24.504 34.742 1.00 0.00 H
447
+ ATOM 442 CZ ARG 32 48.140 22.720 34.090 1.00 0.00 C
448
+ ATOM 443 NH1 ARG 32 47.260 21.830 33.660 1.00 0.00 N
449
+ ATOM 444 1HH1 ARG 32 46.320 22.090 33.880 1.00 0.00 H
450
+ ATOM 445 2HH1 ARG 32 47.538 20.904 33.402 1.00 0.00 H
451
+ ATOM 446 NH2 ARG 32 49.370 22.270 34.140 1.00 0.00 N
452
+ ATOM 447 1HH2 ARG 32 50.088 22.918 34.390 1.00 0.00 H
453
+ ATOM 448 2HH2 ARG 32 49.518 21.288 34.020 1.00 0.00 H
454
+ ATOM 449 C ARG 32 47.480 26.110 29.380 1.00 0.00 C
455
+ ATOM 450 O ARG 32 48.620 25.790 29.020 1.00 0.00 O
456
+ ATOM 451 N CYS 33 46.730 26.920 28.690 1.00 0.00 N
457
+ ATOM 452 HN CYS 33 45.948 27.342 29.142 1.00 0.00 H
458
+ ATOM 453 CA CYS 33 47.010 27.410 27.340 1.00 0.00 C
459
+ ATOM 454 HA CYS 33 47.732 26.738 26.900 1.00 0.00 H
460
+ ATOM 455 CB CYS 33 45.710 27.300 26.390 1.00 0.00 C
461
+ ATOM 456 HB1 CYS 33 44.800 27.760 26.830 1.00 0.00 H
462
+ ATOM 457 HB2 CYS 33 45.960 27.788 25.424 1.00 0.00 H
463
+ ATOM 458 SG CYS 33 45.190 25.630 25.910 1.00 0.00 S
464
+ ATOM 459 C CYS 33 47.450 28.850 27.330 1.00 0.00 C
465
+ ATOM 460 O CYS 33 46.810 29.790 27.840 1.00 0.00 O
466
+ ATOM 461 N LYS 34 48.610 29.120 26.710 1.00 0.00 N
467
+ ATOM 462 HN LYS 34 49.022 28.478 26.068 1.00 0.00 H
468
+ ATOM 463 CA LYS 34 49.120 30.550 26.610 1.00 0.00 C
469
+ ATOM 464 HA LYS 34 49.250 30.880 27.630 1.00 0.00 H
470
+ ATOM 465 CB LYS 34 50.480 30.460 25.860 1.00 0.00 C
471
+ ATOM 466 HB1 LYS 34 50.260 30.050 24.850 1.00 0.00 H
472
+ ATOM 467 HB2 LYS 34 50.900 31.488 25.850 1.00 0.00 H
473
+ ATOM 468 CG LYS 34 51.530 29.410 26.420 1.00 0.00 C
474
+ ATOM 469 HG1 LYS 34 51.670 29.698 27.484 1.00 0.00 H
475
+ ATOM 470 HG2 LYS 34 51.048 28.416 26.540 1.00 0.00 H
476
+ ATOM 471 CD LYS 34 52.730 29.250 25.530 1.00 0.00 C
477
+ ATOM 472 HD1 LYS 34 52.620 28.620 24.620 1.00 0.00 H
478
+ ATOM 473 HD2 LYS 34 52.910 30.284 25.168 1.00 0.00 H
479
+ ATOM 474 CE LYS 34 54.080 28.940 26.240 1.00 0.00 C
480
+ ATOM 475 HE1 LYS 34 54.350 29.682 27.022 1.00 0.00 H
481
+ ATOM 476 HE2 LYS 34 54.070 27.902 26.638 1.00 0.00 H
482
+ ATOM 477 NZ LYS 34 55.210 28.990 25.270 1.00 0.00 N
483
+ ATOM 478 HZ1 LYS 34 56.150 28.680 25.590 1.00 0.00 H
484
+ ATOM 479 HZ2 LYS 34 55.130 28.568 24.324 1.00 0.00 H
485
+ ATOM 480 HZ3 LYS 34 55.390 29.932 24.870 1.00 0.00 H
486
+ ATOM 481 C LYS 34 48.170 31.480 25.910 1.00 0.00 C
487
+ ATOM 482 O LYS 34 47.940 32.640 26.250 1.00 0.00 O
488
+ ATOM 483 N TYR 35 47.520 30.910 24.830 1.00 0.00 N
489
+ ATOM 484 HN TYR 35 47.500 29.944 24.582 1.00 0.00 H
490
+ ATOM 485 CA TYR 35 46.660 31.790 24.060 1.00 0.00 C
491
+ ATOM 486 HA TYR 35 46.840 32.822 24.320 1.00 0.00 H
492
+ ATOM 487 CB TYR 35 46.920 31.580 22.530 1.00 0.00 C
493
+ ATOM 488 HB1 TYR 35 46.512 30.554 22.410 1.00 0.00 H
494
+ ATOM 489 HB2 TYR 35 46.256 32.214 21.906 1.00 0.00 H
495
+ ATOM 490 CG TYR 35 48.360 31.770 22.180 1.00 0.00 C
496
+ ATOM 491 CD1 TYR 35 49.110 32.950 22.420 1.00 0.00 C
497
+ ATOM 492 HD1 TYR 35 48.592 33.786 22.868 1.00 0.00 H
498
+ ATOM 493 CE1 TYR 35 50.490 32.880 22.220 1.00 0.00 C
499
+ ATOM 494 HE1 TYR 35 51.092 33.772 22.310 1.00 0.00 H
500
+ ATOM 495 CZ TYR 35 51.120 31.690 21.720 1.00 0.00 C
501
+ ATOM 496 OH TYR 35 52.460 31.670 21.660 1.00 0.00 O
502
+ ATOM 497 HH TYR 35 52.630 31.158 20.866 1.00 0.00 H
503
+ ATOM 498 CD2 TYR 35 48.960 30.670 21.620 1.00 0.00 C
504
+ ATOM 499 HD2 TYR 35 48.354 29.796 21.432 1.00 0.00 H
505
+ ATOM 500 CE2 TYR 35 50.320 30.550 21.480 1.00 0.00 C
506
+ ATOM 501 HE2 TYR 35 50.820 29.660 21.130 1.00 0.00 H
507
+ ATOM 502 C TYR 35 45.140 31.550 24.430 1.00 0.00 C
508
+ ATOM 503 O TYR 35 44.260 32.060 23.760 1.00 0.00 O
509
+ ATOM 504 N GLY 36 44.920 30.670 25.420 1.00 0.00 N
510
+ ATOM 505 HN GLY 36 45.762 30.358 25.852 1.00 0.00 H
511
+ ATOM 506 CA GLY 36 43.570 30.200 25.750 1.00 0.00 C
512
+ ATOM 507 HA1 GLY 36 43.550 29.738 26.726 1.00 0.00 H
513
+ ATOM 508 HA2 GLY 36 42.838 30.994 25.740 1.00 0.00 H
514
+ ATOM 509 C GLY 36 43.100 29.160 24.800 1.00 0.00 C
515
+ ATOM 510 O GLY 36 43.770 28.850 23.810 1.00 0.00 O
516
+ ATOM 511 N LEU 37 41.940 28.580 25.110 1.00 0.00 N
517
+ ATOM 512 HN LEU 37 41.510 28.920 25.942 1.00 0.00 H
518
+ ATOM 513 CA LEU 37 41.250 27.580 24.340 1.00 0.00 C
519
+ ATOM 514 HA LEU 37 41.940 26.760 24.200 1.00 0.00 H
520
+ ATOM 515 CB LEU 37 40.050 26.950 25.060 1.00 0.00 C
521
+ ATOM 516 HB1 LEU 37 39.332 27.758 25.320 1.00 0.00 H
522
+ ATOM 517 HB2 LEU 37 39.510 26.210 24.430 1.00 0.00 H
523
+ ATOM 518 CG LEU 37 40.370 26.210 26.410 1.00 0.00 C
524
+ ATOM 519 HG LEU 37 40.890 27.010 26.980 1.00 0.00 H
525
+ ATOM 520 CD1 LEU 37 39.120 25.740 27.190 1.00 0.00 C
526
+ ATOM 521 1HD1 LEU 37 39.380 25.560 28.256 1.00 0.00 H
527
+ ATOM 522 2HD1 LEU 37 38.272 26.458 27.190 1.00 0.00 H
528
+ ATOM 523 3HD1 LEU 37 38.718 24.886 26.606 1.00 0.00 H
529
+ ATOM 524 CD2 LEU 37 41.220 25.040 26.160 1.00 0.00 C
530
+ ATOM 525 1HD2 LEU 37 40.900 24.378 25.328 1.00 0.00 H
531
+ ATOM 526 2HD2 LEU 37 42.258 25.390 25.970 1.00 0.00 H
532
+ ATOM 527 3HD2 LEU 37 41.220 24.318 27.004 1.00 0.00 H
533
+ ATOM 528 C LEU 37 40.720 28.070 22.960 1.00 0.00 C
534
+ ATOM 529 O LEU 37 40.100 29.140 22.830 1.00 0.00 O
535
+ ATOM 530 N LYS 38 40.870 27.210 21.880 1.00 0.00 N
536
+ ATOM 531 HN LYS 38 41.328 26.324 21.920 1.00 0.00 H
537
+ ATOM 532 CA LYS 38 40.270 27.430 20.600 1.00 0.00 C
538
+ ATOM 533 HA LYS 38 40.528 28.424 20.262 1.00 0.00 H
539
+ ATOM 534 CB LYS 38 40.720 26.390 19.580 1.00 0.00 C
540
+ ATOM 535 HB1 LYS 38 41.810 26.540 19.430 1.00 0.00 H
541
+ ATOM 536 HB2 LYS 38 40.560 25.374 19.998 1.00 0.00 H
542
+ ATOM 537 CG LYS 38 40.050 26.540 18.180 1.00 0.00 C
543
+ ATOM 538 HG1 LYS 38 38.948 26.420 18.240 1.00 0.00 H
544
+ ATOM 539 HG2 LYS 38 40.370 27.522 17.770 1.00 0.00 H
545
+ ATOM 540 CD LYS 38 40.670 25.500 17.170 1.00 0.00 C
546
+ ATOM 541 HD1 LYS 38 41.718 25.850 17.040 1.00 0.00 H
547
+ ATOM 542 HD2 LYS 38 40.640 24.490 17.630 1.00 0.00 H
548
+ ATOM 543 CE LYS 38 39.950 25.460 15.810 1.00 0.00 C
549
+ ATOM 544 HE1 LYS 38 38.852 25.380 15.960 1.00 0.00 H
550
+ ATOM 545 HE2 LYS 38 40.192 26.436 15.338 1.00 0.00 H
551
+ ATOM 546 NZ LYS 38 40.400 24.430 14.970 1.00 0.00 N
552
+ ATOM 547 HZ1 LYS 38 40.810 23.620 15.480 1.00 0.00 H
553
+ ATOM 548 HZ2 LYS 38 39.612 23.992 14.452 1.00 0.00 H
554
+ ATOM 549 HZ3 LYS 38 41.140 24.740 14.310 1.00 0.00 H
555
+ ATOM 550 C LYS 38 38.720 27.510 20.740 1.00 0.00 C
556
+ ATOM 551 O LYS 38 38.060 26.960 21.580 1.00 0.00 O
557
+ ATOM 552 N LYS 39 38.100 28.220 19.760 1.00 0.00 N
558
+ ATOM 553 HN LYS 39 38.662 28.722 19.108 1.00 0.00 H
559
+ ATOM 554 CA LYS 39 36.630 28.300 19.680 1.00 0.00 C
560
+ ATOM 555 HA LYS 39 36.168 27.678 20.432 1.00 0.00 H
561
+ ATOM 556 CB LYS 39 36.250 29.840 19.790 1.00 0.00 C
562
+ ATOM 557 HB1 LYS 39 37.026 30.426 19.252 1.00 0.00 H
563
+ ATOM 558 HB2 LYS 39 35.288 29.958 19.244 1.00 0.00 H
564
+ ATOM 559 CG LYS 39 36.080 30.370 21.200 1.00 0.00 C
565
+ ATOM 560 HG1 LYS 39 35.074 30.120 21.598 1.00 0.00 H
566
+ ATOM 561 HG2 LYS 39 36.848 29.940 21.878 1.00 0.00 H
567
+ ATOM 562 CD LYS 39 36.250 31.850 21.330 1.00 0.00 C
568
+ ATOM 563 HD1 LYS 39 37.254 32.192 20.998 1.00 0.00 H
569
+ ATOM 564 HD2 LYS 39 35.620 32.360 20.570 1.00 0.00 H
570
+ ATOM 565 CE LYS 39 35.810 32.420 22.670 1.00 0.00 C
571
+ ATOM 566 HE1 LYS 39 35.570 33.502 22.600 1.00 0.00 H
572
+ ATOM 567 HE2 LYS 39 34.892 31.832 22.890 1.00 0.00 H
573
+ ATOM 568 NZ LYS 39 36.870 32.160 23.630 1.00 0.00 N
574
+ ATOM 569 HZ1 LYS 39 36.920 33.084 24.102 1.00 0.00 H
575
+ ATOM 570 HZ2 LYS 39 36.400 31.470 24.250 1.00 0.00 H
576
+ ATOM 571 HZ3 LYS 39 37.760 31.900 23.160 1.00 0.00 H
577
+ ATOM 572 C LYS 39 36.170 27.750 18.340 1.00 0.00 C
578
+ ATOM 573 O LYS 39 36.910 27.760 17.420 1.00 0.00 O
579
+ ATOM 574 N ASP 40 34.990 27.080 18.260 1.00 0.00 N
580
+ ATOM 575 HN ASP 40 34.352 26.970 19.018 1.00 0.00 H
581
+ ATOM 576 CA ASP 40 34.350 26.900 16.980 1.00 0.00 C
582
+ ATOM 577 HA ASP 40 35.068 26.600 16.232 1.00 0.00 H
583
+ ATOM 578 CB ASP 40 33.350 25.690 17.170 1.00 0.00 C
584
+ ATOM 579 HB1 ASP 40 33.080 25.310 16.162 1.00 0.00 H
585
+ ATOM 580 HB2 ASP 40 33.878 24.862 17.688 1.00 0.00 H
586
+ ATOM 581 CG ASP 40 32.100 25.870 17.960 1.00 0.00 C
587
+ ATOM 582 OD1 ASP 40 31.700 27.000 18.330 1.00 0.00 O
588
+ ATOM 583 OD2 ASP 40 31.430 24.830 18.140 1.00 0.00 O
589
+ ATOM 584 C ASP 40 33.690 28.170 16.460 1.00 0.00 C
590
+ ATOM 585 O ASP 40 33.820 29.350 16.900 1.00 0.00 O
591
+ ATOM 586 N GLU 41 33.090 27.980 15.280 1.00 0.00 N
592
+ ATOM 587 HN GLU 41 33.090 27.104 14.806 1.00 0.00 H
593
+ ATOM 588 CA GLU 41 32.440 29.010 14.540 1.00 0.00 C
594
+ ATOM 589 HA GLU 41 33.136 29.816 14.368 1.00 0.00 H
595
+ ATOM 590 CB GLU 41 32.190 28.650 13.060 1.00 0.00 C
596
+ ATOM 591 HB1 GLU 41 31.930 29.608 12.560 1.00 0.00 H
597
+ ATOM 592 HB2 GLU 41 33.128 28.310 12.570 1.00 0.00 H
598
+ ATOM 593 CG GLU 41 31.100 27.590 12.740 1.00 0.00 C
599
+ ATOM 594 HG1 GLU 41 30.140 28.130 12.890 1.00 0.00 H
600
+ ATOM 595 HG2 GLU 41 31.160 27.340 11.660 1.00 0.00 H
601
+ ATOM 596 CD GLU 41 31.180 26.340 13.610 1.00 0.00 C
602
+ ATOM 597 OE1 GLU 41 32.140 25.530 13.470 1.00 0.00 O
603
+ ATOM 598 OE2 GLU 41 30.210 26.130 14.340 1.00 0.00 O
604
+ ATOM 599 C GLU 41 31.290 29.690 15.200 1.00 0.00 C
605
+ ATOM 600 O GLU 41 31.070 30.870 15.010 1.00 0.00 O
606
+ ATOM 601 N ASN 42 30.540 29.010 16.120 1.00 0.00 N
607
+ ATOM 602 HN ASN 42 30.770 28.042 16.200 1.00 0.00 H
608
+ ATOM 603 CA ASN 42 29.510 29.570 16.960 1.00 0.00 C
609
+ ATOM 604 HA ASN 42 29.038 30.402 16.458 1.00 0.00 H
610
+ ATOM 605 CB ASN 42 28.470 28.480 17.400 1.00 0.00 C
611
+ ATOM 606 HB1 ASN 42 27.972 28.012 16.524 1.00 0.00 H
612
+ ATOM 607 HB2 ASN 42 29.130 27.800 17.980 1.00 0.00 H
613
+ ATOM 608 CG ASN 42 27.430 29.050 18.440 1.00 0.00 C
614
+ ATOM 609 OD1 ASN 42 26.530 29.810 18.080 1.00 0.00 O
615
+ ATOM 610 ND2 ASN 42 27.540 28.600 19.700 1.00 0.00 N
616
+ ATOM 611 1HD2 ASN 42 28.292 27.990 19.950 1.00 0.00 H
617
+ ATOM 612 2HD2 ASN 42 27.040 29.110 20.400 1.00 0.00 H
618
+ ATOM 613 C ASN 42 30.160 30.280 18.140 1.00 0.00 C
619
+ ATOM 614 O ASN 42 29.560 31.290 18.580 1.00 0.00 O
620
+ ATOM 615 N GLY 43 31.270 29.740 18.730 1.00 0.00 N
621
+ ATOM 616 HN GLY 43 31.598 28.844 18.442 1.00 0.00 H
622
+ ATOM 617 CA GLY 43 32.060 30.380 19.820 1.00 0.00 C
623
+ ATOM 618 HA1 GLY 43 33.044 30.640 19.458 1.00 0.00 H
624
+ ATOM 619 HA2 GLY 43 31.524 31.294 20.028 1.00 0.00 H
625
+ ATOM 620 C GLY 43 32.260 29.540 21.020 1.00 0.00 C
626
+ ATOM 621 O GLY 43 32.590 30.070 22.060 1.00 0.00 O
627
+ ATOM 622 N CYS 44 32.090 28.250 20.810 1.00 0.00 N
628
+ ATOM 623 HN CYS 44 31.952 28.022 19.848 1.00 0.00 H
629
+ ATOM 624 CA CYS 44 32.170 27.290 21.880 1.00 0.00 C
630
+ ATOM 625 HA CYS 44 31.960 27.720 22.848 1.00 0.00 H
631
+ ATOM 626 CB CYS 44 31.170 26.170 21.690 1.00 0.00 C
632
+ ATOM 627 HB1 CYS 44 31.360 25.512 20.814 1.00 0.00 H
633
+ ATOM 628 HB2 CYS 44 31.230 25.600 22.642 1.00 0.00 H
634
+ ATOM 629 SG CYS 44 29.530 26.950 21.480 1.00 0.00 S
635
+ ATOM 630 C CYS 44 33.540 26.630 22.050 1.00 0.00 C
636
+ ATOM 631 O CYS 44 34.080 26.080 21.120 1.00 0.00 O
637
+ ATOM 632 N GLU 45 34.090 26.450 23.240 1.00 0.00 N
638
+ ATOM 633 HN GLU 45 33.690 26.970 23.990 1.00 0.00 H
639
+ ATOM 634 CA GLU 45 35.370 25.830 23.510 1.00 0.00 C
640
+ ATOM 635 HA GLU 45 35.940 26.050 22.620 1.00 0.00 H
641
+ ATOM 636 CB GLU 45 36.060 26.580 24.710 1.00 0.00 C
642
+ ATOM 637 HB1 GLU 45 35.448 26.370 25.612 1.00 0.00 H
643
+ ATOM 638 HB2 GLU 45 37.086 26.152 24.690 1.00 0.00 H
644
+ ATOM 639 CG GLU 45 36.410 28.100 24.520 1.00 0.00 C
645
+ ATOM 640 HG1 GLU 45 37.254 28.270 25.222 1.00 0.00 H
646
+ ATOM 641 HG2 GLU 45 36.850 28.410 23.548 1.00 0.00 H
647
+ ATOM 642 CD GLU 45 35.340 29.020 24.960 1.00 0.00 C
648
+ ATOM 643 OE1 GLU 45 34.200 28.510 25.190 1.00 0.00 O
649
+ ATOM 644 OE2 GLU 45 35.600 30.260 25.090 1.00 0.00 O
650
+ ATOM 645 C GLU 45 35.310 24.380 23.740 1.00 0.00 C
651
+ ATOM 646 O GLU 45 35.960 23.910 24.700 1.00 0.00 O
652
+ ATOM 647 N TYR 46 34.660 23.610 22.850 1.00 0.00 N
653
+ ATOM 648 HN TYR 46 34.172 23.978 22.062 1.00 0.00 H
654
+ ATOM 649 CA TYR 46 34.580 22.150 22.950 1.00 0.00 C
655
+ ATOM 650 HA TYR 46 35.500 21.780 23.380 1.00 0.00 H
656
+ ATOM 651 CB TYR 46 33.410 21.790 23.730 1.00 0.00 C
657
+ ATOM 652 HB1 TYR 46 33.460 22.218 24.754 1.00 0.00 H
658
+ ATOM 653 HB2 TYR 46 32.518 22.332 23.350 1.00 0.00 H
659
+ ATOM 654 CG TYR 46 33.100 20.300 23.810 1.00 0.00 C
660
+ ATOM 655 CD1 TYR 46 33.540 19.500 24.880 1.00 0.00 C
661
+ ATOM 656 HD1 TYR 46 34.150 19.870 25.690 1.00 0.00 H
662
+ ATOM 657 CE1 TYR 46 33.220 18.140 24.960 1.00 0.00 C
663
+ ATOM 658 HE1 TYR 46 33.510 17.588 25.842 1.00 0.00 H
664
+ ATOM 659 CZ TYR 46 32.620 17.500 23.910 1.00 0.00 C
665
+ ATOM 660 OH TYR 46 32.240 16.150 24.010 1.00 0.00 O
666
+ ATOM 661 HH TYR 46 31.366 16.050 23.628 1.00 0.00 H
667
+ ATOM 662 CD2 TYR 46 32.320 19.710 22.860 1.00 0.00 C
668
+ ATOM 663 HD2 TYR 46 32.022 20.268 21.984 1.00 0.00 H
669
+ ATOM 664 CE2 TYR 46 32.110 18.310 22.860 1.00 0.00 C
670
+ ATOM 665 HE2 TYR 46 31.604 17.884 22.006 1.00 0.00 H
671
+ ATOM 666 C TYR 46 34.590 21.440 21.530 1.00 0.00 C
672
+ ATOM 667 O TYR 46 34.080 22.050 20.560 1.00 0.00 O
673
+ ATOM 668 N PRO 47 35.190 20.230 21.330 1.00 0.00 N
674
+ ATOM 669 CD PRO 47 34.970 19.370 20.160 1.00 0.00 C
675
+ ATOM 670 HD1 PRO 47 35.530 19.820 19.312 1.00 0.00 H
676
+ ATOM 671 HD2 PRO 47 33.890 19.320 19.900 1.00 0.00 H
677
+ ATOM 672 CA PRO 47 36.240 19.640 22.130 1.00 0.00 C
678
+ ATOM 673 HA PRO 47 35.862 19.470 23.128 1.00 0.00 H
679
+ ATOM 674 CB PRO 47 36.770 18.420 21.430 1.00 0.00 C
680
+ ATOM 675 HB1 PRO 47 37.682 18.650 20.838 1.00 0.00 H
681
+ ATOM 676 HB2 PRO 47 36.990 17.560 22.100 1.00 0.00 H
682
+ ATOM 677 CG PRO 47 35.600 18.000 20.540 1.00 0.00 C
683
+ ATOM 678 HG1 PRO 47 35.880 17.340 19.690 1.00 0.00 H
684
+ ATOM 679 HG2 PRO 47 34.872 17.432 21.158 1.00 0.00 H
685
+ ATOM 680 C PRO 47 37.380 20.630 22.460 1.00 0.00 C
686
+ ATOM 681 O PRO 47 37.800 21.260 21.510 1.00 0.00 O
687
+ ATOM 682 N CYS 48 37.900 20.650 23.650 1.00 0.00 N
688
+ ATOM 683 HN CYS 48 37.430 20.090 24.330 1.00 0.00 H
689
+ ATOM 684 CA CYS 48 38.850 21.680 24.090 1.00 0.00 C
690
+ ATOM 685 HA CYS 48 38.700 22.590 23.530 1.00 0.00 H
691
+ ATOM 686 CB CYS 48 38.690 22.030 25.610 1.00 0.00 C
692
+ ATOM 687 HB1 CYS 48 39.198 22.984 25.868 1.00 0.00 H
693
+ ATOM 688 HB2 CYS 48 37.628 22.240 25.860 1.00 0.00 H
694
+ ATOM 689 SG CYS 48 39.440 20.790 26.740 1.00 0.00 S
695
+ ATOM 690 C CYS 48 40.290 21.280 23.700 1.00 0.00 C
696
+ ATOM 691 O CYS 48 40.790 20.180 23.800 1.00 0.00 O
697
+ ATOM 692 N SER 49 40.950 22.330 23.200 1.00 0.00 N
698
+ ATOM 693 HN SER 49 40.522 23.226 23.110 1.00 0.00 H
699
+ ATOM 694 CA SER 49 42.310 22.300 22.620 1.00 0.00 C
700
+ ATOM 695 HA SER 49 43.002 21.738 23.232 1.00 0.00 H
701
+ ATOM 696 CB SER 49 42.280 21.830 21.160 1.00 0.00 C
702
+ ATOM 697 HB1 SER 49 43.308 21.810 20.740 1.00 0.00 H
703
+ ATOM 698 HB2 SER 49 41.820 20.820 21.110 1.00 0.00 H
704
+ ATOM 699 OG SER 49 41.560 22.690 20.310 1.00 0.00 O
705
+ ATOM 700 HG1 SER 49 40.664 22.790 20.638 1.00 0.00 H
706
+ ATOM 701 C SER 49 42.760 23.770 22.610 1.00 0.00 C
707
+ ATOM 702 O SER 49 41.900 24.660 22.590 1.00 0.00 O
708
+ ATOM 703 N CYS 50 44.110 23.990 22.610 1.00 0.00 N
709
+ ATOM 704 HN CYS 50 44.740 23.220 22.530 1.00 0.00 H
710
+ ATOM 705 CA CYS 50 44.680 25.320 22.680 1.00 0.00 C
711
+ ATOM 706 HA CYS 50 44.232 25.798 23.538 1.00 0.00 H
712
+ ATOM 707 CB CYS 50 46.240 25.320 23.020 1.00 0.00 C
713
+ ATOM 708 HB1 CYS 50 46.880 24.620 22.440 1.00 0.00 H
714
+ ATOM 709 HB2 CYS 50 46.570 26.358 22.800 1.00 0.00 H
715
+ ATOM 710 SG CYS 50 46.730 24.920 24.760 1.00 0.00 S
716
+ ATOM 711 C CYS 50 44.380 26.130 21.380 1.00 0.00 C
717
+ ATOM 712 O CYS 50 44.360 25.520 20.290 1.00 0.00 O
718
+ ATOM 713 N ALA 51 44.070 27.480 21.580 1.00 0.00 N
719
+ ATOM 714 HN ALA 51 44.140 27.868 22.496 1.00 0.00 H
720
+ ATOM 715 CA ALA 51 44.060 28.380 20.460 1.00 0.00 C
721
+ ATOM 716 HA ALA 51 43.414 27.942 19.714 1.00 0.00 H
722
+ ATOM 717 CB ALA 51 43.520 29.770 20.860 1.00 0.00 C
723
+ ATOM 718 HB1 ALA 51 42.730 29.730 21.640 1.00 0.00 H
724
+ ATOM 719 HB2 ALA 51 44.278 30.448 21.308 1.00 0.00 H
725
+ ATOM 720 HB3 ALA 51 43.070 30.260 19.970 1.00 0.00 H
726
+ ATOM 721 C ALA 51 45.460 28.480 19.750 1.00 0.00 C
727
+ ATOM 722 O ALA 51 46.520 28.350 20.390 1.00 0.00 O
728
+ ATOM 723 N LYS 52 45.460 28.510 18.390 1.00 0.00 N
729
+ ATOM 724 HN LYS 52 44.638 28.440 17.830 1.00 0.00 H
730
+ ATOM 725 CA LYS 52 46.700 28.150 17.770 1.00 0.00 C
731
+ ATOM 726 HA LYS 52 47.012 27.226 18.232 1.00 0.00 H
732
+ ATOM 727 CB LYS 52 46.410 27.960 16.210 1.00 0.00 C
733
+ ATOM 728 HB1 LYS 52 46.050 28.900 15.740 1.00 0.00 H
734
+ ATOM 729 HB2 LYS 52 47.262 27.560 15.620 1.00 0.00 H
735
+ ATOM 730 CG LYS 52 45.450 26.780 15.870 1.00 0.00 C
736
+ ATOM 731 HG1 LYS 52 44.430 27.030 16.230 1.00 0.00 H
737
+ ATOM 732 HG2 LYS 52 45.390 26.508 14.794 1.00 0.00 H
738
+ ATOM 733 CD LYS 52 45.820 25.430 16.540 1.00 0.00 C
739
+ ATOM 734 HD1 LYS 52 46.926 25.340 16.480 1.00 0.00 H
740
+ ATOM 735 HD2 LYS 52 45.532 25.450 17.614 1.00 0.00 H
741
+ ATOM 736 CE LYS 52 45.150 24.250 15.970 1.00 0.00 C
742
+ ATOM 737 HE1 LYS 52 44.072 24.460 15.800 1.00 0.00 H
743
+ ATOM 738 HE2 LYS 52 45.560 24.150 14.942 1.00 0.00 H
744
+ ATOM 739 NZ LYS 52 45.410 23.140 16.850 1.00 0.00 N
745
+ ATOM 740 HZ1 LYS 52 46.344 23.308 17.278 1.00 0.00 H
746
+ ATOM 741 HZ2 LYS 52 44.702 23.280 17.598 1.00 0.00 H
747
+ ATOM 742 HZ3 LYS 52 45.330 22.210 16.390 1.00 0.00 H
748
+ ATOM 743 C LYS 52 47.830 29.150 17.950 1.00 0.00 C
749
+ ATOM 744 O LYS 52 49.000 28.800 18.240 1.00 0.00 O
750
+ ATOM 745 N ALA 53 47.590 30.460 17.780 1.00 0.00 N
751
+ ATOM 746 HN ALA 53 46.692 30.878 17.660 1.00 0.00 H
752
+ ATOM 747 CA ALA 53 48.460 31.540 18.080 1.00 0.00 C
753
+ ATOM 748 HA ALA 53 49.000 31.280 18.980 1.00 0.00 H
754
+ ATOM 749 CB ALA 53 49.390 31.810 16.840 1.00 0.00 C
755
+ ATOM 750 HB1 ALA 53 48.910 32.070 15.872 1.00 0.00 H
756
+ ATOM 751 HB2 ALA 53 50.060 32.650 17.120 1.00 0.00 H
757
+ ATOM 752 HB3 ALA 53 50.000 30.888 16.730 1.00 0.00 H
758
+ ATOM 753 C ALA 53 47.550 32.760 18.340 1.00 0.00 C
759
+ ATOM 754 O ALA 53 46.380 32.650 18.020 1.00 0.00 O
760
+ ATOM 755 N SER 54 48.080 33.920 18.920 1.00 0.00 N
761
+ ATOM 756 HN SER 54 49.004 33.900 19.298 1.00 0.00 H
762
+ ATOM 757 CA SER 54 47.440 35.240 18.770 1.00 0.00 C
763
+ ATOM 758 HA SER 54 46.362 35.180 18.780 1.00 0.00 H
764
+ ATOM 759 CB SER 54 47.800 36.220 19.900 1.00 0.00 C
765
+ ATOM 760 HB1 SER 54 48.910 36.270 19.930 1.00 0.00 H
766
+ ATOM 761 HB2 SER 54 47.490 37.280 19.780 1.00 0.00 H
767
+ ATOM 762 OG SER 54 47.190 35.880 21.170 1.00 0.00 O
768
+ ATOM 763 HG1 SER 54 47.864 36.202 21.774 1.00 0.00 H
769
+ ATOM 764 C SER 54 47.760 35.780 17.400 1.00 0.00 C
770
+ ATOM 765 O SER 54 48.040 35.110 16.460 1.00 0.00 O
771
+ ATOM 766 N GLN 55 47.790 37.100 17.200 1.00 0.00 N
772
+ ATOM 767 HN GLN 55 47.528 37.722 17.934 1.00 0.00 H
773
+ ATOM 768 CA GLN 55 48.310 37.680 15.970 1.00 0.00 C
774
+ ATOM 769 HA GLN 55 48.080 36.940 15.218 1.00 0.00 H
775
+ ATOM 770 CB GLN 55 47.550 39.040 15.620 1.00 0.00 C
776
+ ATOM 771 HB1 GLN 55 48.206 39.538 14.874 1.00 0.00 H
777
+ ATOM 772 HB2 GLN 55 46.610 38.710 15.130 1.00 0.00 H
778
+ ATOM 773 CG GLN 55 47.230 39.980 16.740 1.00 0.00 C
779
+ ATOM 774 HG1 GLN 55 46.848 40.994 16.498 1.00 0.00 H
780
+ ATOM 775 HG2 GLN 55 46.480 39.590 17.460 1.00 0.00 H
781
+ ATOM 776 CD GLN 55 48.460 40.150 17.610 1.00 0.00 C
782
+ ATOM 777 OE1 GLN 55 48.530 39.800 18.770 1.00 0.00 O
783
+ ATOM 778 NE2 GLN 55 49.460 40.830 16.950 1.00 0.00 N
784
+ ATOM 779 1HE2 GLN 55 49.310 41.312 16.086 1.00 0.00 H
785
+ ATOM 780 2HE2 GLN 55 50.400 40.710 17.270 1.00 0.00 H
786
+ ATOM 781 C GLN 55 49.840 37.790 15.950 1.00 0.00 C
787
+ ATOM 782 OT1 GLN 55 50.390 38.160 14.850 1.00 0.00 O
788
+ ATOM 783 OT2 GLN 55 50.490 37.530 17.040 1.00 0.00 O
789
+ TER
790
+ ENDMDL
atlas_1000_analysis/1bx7_A/1bx7_A_Bfactor.tsv ADDED
@@ -0,0 +1,56 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ ""
3
+ ""
4
+ 59.21
5
+ 29.17
6
+ 28.78
7
+ 23.73
8
+ 38.45
9
+ 34.4
10
+ 21.75
11
+ 14.0
12
+ 11.17
13
+ 8.88
14
+ 10.84
15
+ 9.63
16
+ 10.11
17
+ 11.27
18
+ 13.45
19
+ 15.24
20
+ 23.19
21
+ 25.7
22
+ 17.84
23
+ 12.51
24
+ 10.32
25
+ 9.43
26
+ 10.07
27
+ 12.5
28
+ 11.71
29
+ 16.18
30
+ 11.1
31
+ 12.38
32
+ 9.32
33
+ 9.22
34
+ 8.56
35
+ 10.19
36
+ 10.43
37
+ 9.83
38
+ 10.28
39
+ 11.47
40
+ 11.14
41
+ 9.57
42
+ 10.09
43
+ 11.51
44
+ 10.63
45
+ 9.03
46
+ 13.43
47
+ 20.66
48
+ 16.07
49
+ 11.98
50
+ 12.06
51
+ 11.19
52
+ 12.1
53
+ 28.85
54
+ 43.55
55
+ ""
56
+ ""
atlas_1000_analysis/1bx7_A/1bx7_A_Neq.tsv ADDED
@@ -0,0 +1,56 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ T 1.0 1.0 1.0
3
+ Q 1.0 1.0 1.0
4
+ G 5.153 4.307 4.332
5
+ N 2.717 3.368 3.862
6
+ T 2.072 1.338 2.037
7
+ C 4.186 2.53 4.659
8
+ G 3.57 2.584 3.757
9
+ G 5.316 3.561 2.866
10
+ E 3.699 2.32 2.765
11
+ T 2.165 1.105 1.583
12
+ C 1.472 1.868 1.888
13
+ S 1.265 1.866 1.884
14
+ A 1.264 1.861 1.884
15
+ A 1.447 1.635 1.752
16
+ Q 1.108 1.453 1.469
17
+ V 1.029 1.033 1.035
18
+ C 1.0 1.009 1.0
19
+ L 1.812 1.877 1.854
20
+ K 1.019 1.323 1.035
21
+ G 1.008 1.316 1.019
22
+ K 1.001 1.28 1.017
23
+ C 1.0 1.001 1.001
24
+ V 1.0 1.0 1.0
25
+ C 1.013 1.01 1.005
26
+ N 1.04 1.001 1.001
27
+ E 1.041 1.0 1.002
28
+ V 1.239 1.214 1.171
29
+ H 1.258 1.193 1.165
30
+ C 1.279 1.529 1.157
31
+ R 1.519 1.911 1.432
32
+ I 1.254 1.126 1.275
33
+ R 1.241 1.374 1.159
34
+ C 1.019 1.001 1.014
35
+ K 1.079 1.051 1.084
36
+ Y 2.562 2.371 2.596
37
+ G 1.031 1.038 1.022
38
+ L 1.09 1.12 1.096
39
+ K 1.017 1.0 1.0
40
+ K 1.252 1.08 1.023
41
+ D 1.248 1.078 1.021
42
+ E 1.333 1.185 1.094
43
+ N 1.272 1.285 1.211
44
+ G 1.0 1.002 1.0
45
+ C 1.002 1.001 1.0
46
+ E 1.141 1.095 1.09
47
+ Y 1.435 1.969 1.362
48
+ P 1.034 1.414 1.009
49
+ C 1.0 1.276 1.007
50
+ S 1.0 1.385 1.0
51
+ C 1.0 1.009 1.005
52
+ A 1.05 1.001 1.103
53
+ K 1.092 1.0 1.118
54
+ A 1.308 1.406 1.389
55
+ S 1.0 1.0 1.0
56
+ Q 1.0 1.0 1.0
atlas_1000_analysis/1bx7_A/1bx7_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 1.6 2.23 2.27
4
+ 0.2 2.66 2.41 2.71
5
+ 0.3 2.17 2.67 2.53
6
+ 0.4 2.79 2.42 2.72
7
+ 0.5 2.33 1.82 1.89
8
+ 0.6 2.05 2.47 2.48
9
+ 0.7 2.21 2.35 2.76
10
+ 0.8 1.86 1.92 2.4
11
+ 0.9 2.54 2.9 3.03
12
+ 1.0 2.98 2.77 3.0
13
+ 1.1 2.85 2.59 3.2
14
+ 1.2 3.29 2.08 2.96
15
+ 1.3 3.23 2.07 3.7
16
+ 1.4 3.17 2.26 3.38
17
+ 1.5 3.19 2.68 3.56
18
+ 1.6 3.05 2.5 4.59
19
+ 1.7 3.37 2.7 3.58
20
+ 1.8 2.99 3.31 3.27
21
+ 1.9 3.23 2.55 3.47
22
+ 2.0 2.81 2.72 3.18
23
+ 2.1 2.23 2.91 3.41
24
+ 2.2 2.51 2.57 3.04
25
+ 2.3 2.91 2.39 3.6
26
+ 2.4 2.39 2.31 3.09
27
+ 2.5 2.87 2.31 3.28
28
+ 2.6 3.03 2.49 3.04
29
+ 2.7 2.86 2.59 3.3
30
+ 2.8 2.44 2.76 3.63
31
+ 2.9 2.53 2.46 4.15
32
+ 3.0 2.54 2.53 4.08
33
+ 3.1 2.58 2.77 3.91
34
+ 3.2 3.01 2.18 4.17
35
+ 3.3 3.3 2.8 4.17
36
+ 3.4 2.78 2.81 3.96
37
+ 3.5 2.51 2.77 4.0
38
+ 3.6 2.47 3.35 4.33
39
+ 3.7 2.99 2.84 4.82
40
+ 3.8 3.49 2.65 4.23
41
+ 3.9 3.54 2.76 4.38
42
+ 4.0 3.16 2.98 4.65
43
+ 4.1 3.01 2.82 4.56
44
+ 4.2 3.13 2.39 4.19
45
+ 4.3 2.8 2.67 4.58
46
+ 4.4 3.31 2.65 5.06
47
+ 4.5 3.33 2.68 4.85
48
+ 4.6 3.88 2.3 4.36
49
+ 4.7 3.97 2.4 4.24
50
+ 4.8 3.57 2.64 4.06
51
+ 4.9 3.71 2.74 4.04
52
+ 5.0 3.33 2.94 4.63
53
+ 5.1 3.1 2.92 4.82
54
+ 5.2 3.11 2.85 4.8
55
+ 5.3 3.27 3.05 4.16
56
+ 5.4 3.06 2.93 4.18
57
+ 5.5 2.99 3.0 3.77
58
+ 5.6 2.97 3.15 4.42
59
+ 5.7 3.39 3.4 4.11
60
+ 5.8 2.59 3.0 3.91
61
+ 5.9 2.88 2.84 3.91
62
+ 6.0 2.86 2.99 4.02
63
+ 6.1 2.76 2.93 3.78
64
+ 6.2 2.66 3.36 4.49
65
+ 6.3 2.9 2.96 4.87
66
+ 6.4 3.14 3.3 4.53
67
+ 6.5 2.33 3.22 4.51
68
+ 6.6 2.78 3.32 4.13
69
+ 6.7 3.12 3.47 4.28
70
+ 6.8 2.81 3.5 4.18
71
+ 6.9 2.83 3.43 4.78
72
+ 7.0 2.82 3.65 4.27
73
+ 7.1 3.11 3.75 4.38
74
+ 7.2 2.93 3.41 4.64
75
+ 7.3 2.34 3.39 4.04
76
+ 7.4 2.71 3.19 4.27
77
+ 7.5 2.81 3.22 4.73
78
+ 7.6 2.75 3.7 4.32
79
+ 7.7 2.96 3.41 3.99
80
+ 7.8 2.91 3.47 3.99
81
+ 7.9 2.11 3.45 3.76
82
+ 8.0 2.07 3.59 4.09
83
+ 8.1 2.09 3.51 4.75
84
+ 8.2 2.78 3.16 3.98
85
+ 8.3 2.44 3.07 4.05
86
+ 8.4 2.82 3.02 4.19
87
+ 8.5 2.56 2.99 3.67
88
+ 8.6 2.97 3.11 3.7
89
+ 8.7 2.88 3.09 4.33
90
+ 8.8 2.77 3.19 4.48
91
+ 8.9 2.87 3.34 4.32
92
+ 9.0 2.65 3.4 4.17
93
+ 9.1 2.91 2.96 4.78
94
+ 9.2 2.63 3.06 4.26
95
+ 9.3 3.11 3.29 4.65
96
+ 9.4 2.63 3.04 4.17
97
+ 9.5 2.72 2.88 3.78
98
+ 9.6 2.93 3.36 4.49
99
+ 9.7 2.81 3.56 3.78
100
+ 9.8 2.91 3.24 4.32
101
+ 9.9 2.88 3.61 4.49
102
+ 10.0 2.76 3.77 4.61
103
+ 10.1 2.82 3.34 3.92
104
+ 10.2 2.53 3.52 4.1
105
+ 10.3 2.59 3.37 3.82
106
+ 10.4 3.07 3.15 4.34
107
+ 10.5 3.31 3.31 4.33
108
+ 10.6 3.12 3.01 4.14
109
+ 10.7 2.8 2.99 4.43
110
+ 10.8 3.04 2.99 4.24
111
+ 10.9 3.28 3.2 4.15
112
+ 11.0 3.2 3.24 3.98
113
+ 11.1 3.09 3.59 3.91
114
+ 11.2 2.94 2.84 3.86
115
+ 11.3 2.8 3.35 4.04
116
+ 11.4 3.26 2.77 4.34
117
+ 11.5 2.88 2.99 4.21
118
+ 11.6 3.03 3.24 4.18
119
+ 11.7 3.18 2.64 4.5
120
+ 11.8 3.02 2.72 4.35
121
+ 11.9 3.2 3.33 4.49
122
+ 12.0 2.64 3.63 4.42
123
+ 12.1 2.41 3.41 4.34
124
+ 12.2 2.66 3.16 4.14
125
+ 12.3 3.22 2.94 4.09
126
+ 12.4 2.48 3.19 4.97
127
+ 12.5 2.82 3.16 4.23
128
+ 12.6 2.91 2.93 4.28
129
+ 12.7 2.85 3.54 3.82
130
+ 12.8 2.89 3.3 4.55
131
+ 12.9 2.88 3.18 4.26
132
+ 13.0 3.26 3.15 4.14
133
+ 13.1 3.26 3.5 4.34
134
+ 13.2 3.07 3.09 4.48
135
+ 13.3 3.29 3.36 4.58
136
+ 13.4 2.83 3.73 4.17
137
+ 13.5 3.12 3.3 3.91
138
+ 13.6 3.42 2.33 4.4
139
+ 13.7 3.12 2.56 3.96
140
+ 13.8 2.85 2.6 4.24
141
+ 13.9 3.34 2.99 4.07
142
+ 14.0 3.5 2.86 4.59
143
+ 14.1 3.23 3.08 3.89
144
+ 14.2 3.12 3.36 4.15
145
+ 14.3 3.47 2.71 4.33
146
+ 14.4 2.96 2.67 4.29
147
+ 14.5 3.12 2.46 3.89
148
+ 14.6 3.12 3.02 4.2
149
+ 14.7 3.01 2.79 4.09
150
+ 14.8 3.44 2.87 3.83
151
+ 14.9 3.13 3.08 4.28
152
+ 15.0 2.95 3.22 3.83
153
+ 15.1 2.5 2.7 4.51
154
+ 15.2 2.04 2.82 4.94
155
+ 15.3 2.45 2.76 3.98
156
+ 15.4 2.8 3.41 3.99
157
+ 15.5 2.96 3.28 4.82
158
+ 15.6 3.05 2.9 4.64
159
+ 15.7 2.85 3.37 4.42
160
+ 15.8 2.83 2.95 4.31
161
+ 15.9 2.67 3.0 4.12
162
+ 16.0 2.69 3.17 4.22
163
+ 16.1 3.04 2.86 4.34
164
+ 16.2 3.14 3.3 4.13
165
+ 16.3 3.16 2.87 4.08
166
+ 16.4 3.14 2.93 4.03
167
+ 16.5 2.89 3.22 4.17
168
+ 16.6 3.14 2.88 3.75
169
+ 16.7 3.71 2.97 3.78
170
+ 16.8 3.51 3.17 4.04
171
+ 16.9 3.57 3.18 3.98
172
+ 17.0 3.71 3.26 3.95
173
+ 17.1 3.42 3.54 4.36
174
+ 17.2 3.65 3.11 4.03
175
+ 17.3 3.48 3.51 3.82
176
+ 17.4 3.4 3.58 4.46
177
+ 17.5 3.43 3.38 4.39
178
+ 17.6 3.55 3.29 4.48
179
+ 17.7 3.31 3.29 4.22
180
+ 17.8 3.52 3.26 4.17
181
+ 17.9 3.3 3.46 4.36
182
+ 18.0 3.5 3.06 3.87
183
+ 18.1 3.21 2.83 4.16
184
+ 18.2 3.35 2.76 4.56
185
+ 18.3 3.22 3.68 4.1
186
+ 18.4 3.48 3.65 4.33
187
+ 18.5 3.43 3.33 4.62
188
+ 18.6 3.61 3.29 4.21
189
+ 18.7 3.74 3.29 4.09
190
+ 18.8 3.66 4.34 3.84
191
+ 18.9 3.67 4.12 3.87
192
+ 19.0 3.84 3.49 4.06
193
+ 19.1 3.68 3.37 4.03
194
+ 19.2 3.5 3.45 4.17
195
+ 19.3 3.72 2.79 3.95
196
+ 19.4 3.88 3.35 3.81
197
+ 19.5 3.38 2.99 3.48
198
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199
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+ 65.0 3.69 3.42 4.12
653
+ 65.1 2.76 3.36 4.09
654
+ 65.2 2.55 2.72 3.93
655
+ 65.3 2.76 2.91 4.11
656
+ 65.4 2.38 3.12 4.08
657
+ 65.5 2.76 2.53 3.71
658
+ 65.6 2.8 2.65 4.25
659
+ 65.7 2.46 2.67 4.35
660
+ 65.8 2.69 2.98 4.16
661
+ 65.9 2.49 3.02 4.19
662
+ 66.0 1.97 2.58 4.33
663
+ 66.1 1.91 2.91 4.23
664
+ 66.2 2.6 2.68 4.3
665
+ 66.3 2.54 2.81 3.83
666
+ 66.4 2.59 3.11 3.99
667
+ 66.5 2.5 2.94 3.78
668
+ 66.6 2.05 2.48 3.52
669
+ 66.7 1.84 3.34 3.78
670
+ 66.8 2.21 3.13 4.14
671
+ 66.9 2.49 2.74 4.06
672
+ 67.0 2.58 2.82 4.08
673
+ 67.1 3.14 2.65 4.12
674
+ 67.2 2.74 2.6 3.67
675
+ 67.3 2.7 2.84 4.33
676
+ 67.4 2.25 2.91 4.06
677
+ 67.5 2.19 2.81 3.78
678
+ 67.6 2.36 2.65 3.9
679
+ 67.7 2.61 2.69 4.19
680
+ 67.8 2.58 2.98 3.62
681
+ 67.9 2.79 2.77 4.47
682
+ 68.0 2.58 2.92 4.13
683
+ 68.1 2.86 2.72 3.49
684
+ 68.2 2.7 3.21 3.41
685
+ 68.3 2.25 2.86 3.36
686
+ 68.4 2.41 2.83 3.99
687
+ 68.5 2.2 2.96 4.21
688
+ 68.6 2.45 2.75 4.41
689
+ 68.7 2.49 3.46 3.79
690
+ 68.8 2.48 2.68 4.04
691
+ 68.9 2.37 3.1 4.19
692
+ 69.0 2.28 2.67 4.31
693
+ 69.1 2.14 2.76 4.13
694
+ 69.2 2.53 3.15 4.32
695
+ 69.3 2.39 3.03 4.4
696
+ 69.4 2.47 2.45 4.27
697
+ 69.5 2.75 3.19 4.13
698
+ 69.6 3.07 3.31 3.55
699
+ 69.7 2.48 2.98 3.71
700
+ 69.8 2.89 3.18 3.74
701
+ 69.9 2.22 3.41 4.23
702
+ 70.0 2.25 3.03 4.59
703
+ 70.1 2.05 3.07 3.95
704
+ 70.2 2.35 2.85 4.37
705
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706
+ 70.4 2.15 3.39 4.87
707
+ 70.5 2.19 2.88 4.46
708
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709
+ 70.7 2.51 2.94 4.42
710
+ 70.8 2.56 3.04 4.48
711
+ 70.9 2.51 3.07 4.23
712
+ 71.0 1.82 3.09 4.27
713
+ 71.1 2.33 3.64 3.94
714
+ 71.2 3.01 3.45 4.41
715
+ 71.3 3.68 3.28 4.38
716
+ 71.4 3.64 3.44 4.64
717
+ 71.5 4.13 3.54 3.71
718
+ 71.6 4.62 3.6 3.15
719
+ 71.7 4.98 3.34 3.68
720
+ 71.8 4.2 3.86 3.46
721
+ 71.9 4.56 3.84 3.18
722
+ 72.0 3.78 3.68 2.93
723
+ 72.1 4.33 3.61 3.14
724
+ 72.2 5.17 3.48 3.0
725
+ 72.3 3.24 3.65 2.99
726
+ 72.4 3.45 3.08 3.56
727
+ 72.5 4.57 3.57 3.73
728
+ 72.6 3.97 3.75 3.45
729
+ 72.7 4.2 3.18 3.34
730
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731
+ 72.9 4.0 2.81 2.98
732
+ 73.0 5.78 2.95 3.24
733
+ 73.1 4.65 3.12 3.68
734
+ 73.2 5.16 3.19 2.68
735
+ 73.3 4.8 2.9 2.52
736
+ 73.4 4.51 3.58 3.58
737
+ 73.5 3.9 3.19 2.9
738
+ 73.6 4.92 3.07 2.77
739
+ 73.7 5.34 2.96 2.93
740
+ 73.8 5.12 3.05 3.2
741
+ 73.9 5.42 2.62 3.01
742
+ 74.0 5.57 3.21 2.47
743
+ 74.1 5.87 3.55 2.62
744
+ 74.2 5.93 3.24 2.0
745
+ 74.3 5.68 2.62 1.9
746
+ 74.4 5.3 3.13 2.2
747
+ 74.5 5.79 2.69 2.8
748
+ 74.6 5.72 2.61 2.65
749
+ 74.7 5.37 2.83 2.28
750
+ 74.8 5.06 2.93 2.44
751
+ 74.9 5.53 2.79 3.09
752
+ 75.0 5.01 3.29 2.69
753
+ 75.1 5.14 3.15 2.65
754
+ 75.2 4.31 3.7 2.38
755
+ 75.3 5.67 3.25 1.92
756
+ 75.4 4.94 3.12 2.54
757
+ 75.5 5.18 2.93 2.56
758
+ 75.6 4.96 2.8 2.26
759
+ 75.7 5.06 2.95 2.23
760
+ 75.8 5.15 3.05 2.19
761
+ 75.9 4.37 3.14 2.2
762
+ 76.0 4.75 2.93 2.05
763
+ 76.1 5.01 2.71 2.37
764
+ 76.2 4.67 3.12 2.32
765
+ 76.3 4.18 3.68 1.93
766
+ 76.4 3.79 3.51 2.51
767
+ 76.5 3.85 3.09 2.92
768
+ 76.6 3.76 3.17 2.1
769
+ 76.7 4.41 3.27 2.36
770
+ 76.8 4.1 3.0 2.42
771
+ 76.9 4.05 3.2 2.34
772
+ 77.0 4.97 3.03 3.45
773
+ 77.1 4.86 3.29 3.41
774
+ 77.2 4.89 3.36 2.73
775
+ 77.3 5.25 3.13 3.67
776
+ 77.4 6.12 3.17 3.81
777
+ 77.5 4.33 2.89 3.86
778
+ 77.6 4.4 2.65 4.43
779
+ 77.7 5.16 2.61 4.42
780
+ 77.8 5.1 2.81 3.02
781
+ 77.9 4.93 2.98 2.99
782
+ 78.0 5.2 3.0 2.48
783
+ 78.1 5.45 3.36 2.69
784
+ 78.2 5.61 3.24 2.41
785
+ 78.3 5.69 2.94 2.24
786
+ 78.4 5.05 3.16 2.54
787
+ 78.5 5.17 2.95 2.44
788
+ 78.6 5.23 3.2 2.35
789
+ 78.7 5.53 3.36 2.69
790
+ 78.8 5.98 3.15 2.37
791
+ 78.9 6.23 2.83 2.9
792
+ 79.0 6.06 2.76 3.38
793
+ 79.1 5.5 3.32 2.87
794
+ 79.2 5.93 3.02 3.67
795
+ 79.3 5.76 3.43 2.77
796
+ 79.4 5.31 3.4 2.5
797
+ 79.5 5.48 3.61 2.57
798
+ 79.6 5.45 2.92 2.6
799
+ 79.7 5.35 2.96 2.92
800
+ 79.8 5.03 3.2 2.67
801
+ 79.9 4.75 2.72 2.41
802
+ 80.0 4.91 2.55 3.25
803
+ 80.1 4.48 2.81 3.19
804
+ 80.2 4.77 2.47 3.07
805
+ 80.3 5.18 2.33 3.39
806
+ 80.4 5.45 2.69 3.24
807
+ 80.5 5.02 2.38 3.64
808
+ 80.6 4.7 2.41 2.98
809
+ 80.7 4.5 2.2 2.51
810
+ 80.8 4.1 2.43 3.22
811
+ 80.9 4.06 3.0 3.22
812
+ 81.0 4.18 3.47 2.95
813
+ 81.1 4.01 3.22 3.46
814
+ 81.2 4.13 3.37 2.96
815
+ 81.3 4.38 3.09 3.15
816
+ 81.4 4.07 2.72 3.08
817
+ 81.5 4.11 3.16 3.41
818
+ 81.6 4.78 3.49 2.88
819
+ 81.7 4.03 2.85 3.19
820
+ 81.8 4.27 3.38 3.52
821
+ 81.9 4.42 3.18 3.45
822
+ 82.0 4.55 3.08 3.44
823
+ 82.1 4.5 3.3 3.22
824
+ 82.2 4.94 2.86 3.12
825
+ 82.3 4.98 3.76 4.43
826
+ 82.4 3.79 3.27 4.08
827
+ 82.5 3.87 3.62 4.54
828
+ 82.6 4.81 3.44 4.4
829
+ 82.7 4.5 3.62 3.99
830
+ 82.8 4.88 3.74 2.96
831
+ 82.9 4.92 3.5 3.3
832
+ 83.0 5.49 3.18 3.98
833
+ 83.1 5.81 3.38 3.38
834
+ 83.2 5.24 3.5 3.48
835
+ 83.3 4.83 3.6 3.49
836
+ 83.4 4.54 3.44 2.75
837
+ 83.5 4.53 3.4 2.62
838
+ 83.6 3.79 3.47 2.67
839
+ 83.7 4.11 3.56 3.19
840
+ 83.8 3.78 3.59 2.98
841
+ 83.9 2.94 3.69 2.12
842
+ 84.0 3.32 3.93 2.38
843
+ 84.1 3.79 3.34 2.51
844
+ 84.2 3.78 3.29 2.68
845
+ 84.3 2.87 3.89 2.72
846
+ 84.4 3.57 3.41 2.64
847
+ 84.5 4.17 3.64 2.46
848
+ 84.6 3.71 3.32 3.15
849
+ 84.7 3.83 3.78 3.25
850
+ 84.8 3.26 3.57 2.8
851
+ 84.9 3.2 3.47 2.58
852
+ 85.0 4.03 3.33 2.28
853
+ 85.1 4.49 3.24 3.33
854
+ 85.2 4.48 2.92 3.05
855
+ 85.3 4.48 2.77 2.38
856
+ 85.4 5.0 2.9 2.51
857
+ 85.5 5.04 3.09 3.14
858
+ 85.6 4.54 3.08 3.25
859
+ 85.7 4.38 3.48 2.86
860
+ 85.8 4.17 2.68 2.62
861
+ 85.9 4.39 2.65 2.3
862
+ 86.0 5.08 2.46 3.15
863
+ 86.1 4.47 2.21 3.0
864
+ 86.2 4.56 2.14 2.76
865
+ 86.3 4.98 2.79 3.25
866
+ 86.4 5.16 2.73 2.76
867
+ 86.5 4.74 3.24 2.77
868
+ 86.6 3.53 2.32 3.07
869
+ 86.7 3.42 2.22 3.22
870
+ 86.8 4.81 2.73 3.5
871
+ 86.9 5.75 2.63 3.62
872
+ 87.0 5.8 2.81 3.13
873
+ 87.1 5.66 2.99 3.94
874
+ 87.2 5.95 3.03 2.85
875
+ 87.3 5.51 3.21 3.26
876
+ 87.4 6.08 3.3 3.1
877
+ 87.5 6.06 3.32 2.98
878
+ 87.6 5.96 2.87 3.8
879
+ 87.7 5.63 3.61 3.83
880
+ 87.8 5.17 3.2 2.75
881
+ 87.9 5.27 3.15 2.95
882
+ 88.0 5.23 2.66 3.77
883
+ 88.1 5.61 2.67 3.93
884
+ 88.2 5.18 2.88 3.23
885
+ 88.3 5.45 2.51 2.62
886
+ 88.4 5.33 2.75 3.45
887
+ 88.5 5.6 2.59 2.79
888
+ 88.6 5.76 2.79 3.25
889
+ 88.7 5.62 2.81 3.82
890
+ 88.8 5.7 2.98 3.2
891
+ 88.9 5.67 2.68 3.62
892
+ 89.0 5.95 2.85 3.93
893
+ 89.1 6.12 2.68 3.53
894
+ 89.2 6.26 3.12 3.46
895
+ 89.3 5.92 3.44 3.19
896
+ 89.4 5.6 3.24 4.19
897
+ 89.5 5.16 3.16 3.35
898
+ 89.6 4.45 3.09 4.02
899
+ 89.7 4.46 2.93 3.06
900
+ 89.8 5.5 2.84 3.78
901
+ 89.9 5.65 3.28 3.92
902
+ 90.0 4.8 3.41 3.33
903
+ 90.1 4.61 3.67 3.75
904
+ 90.2 5.11 3.61 3.8
905
+ 90.3 5.07 3.75 3.6
906
+ 90.4 4.65 3.65 3.65
907
+ 90.5 4.67 3.37 3.84
908
+ 90.6 4.78 3.45 3.75
909
+ 90.7 4.59 2.92 2.95
910
+ 90.8 4.41 2.7 3.41
911
+ 90.9 4.36 3.42 3.37
912
+ 91.0 4.19 3.35 2.9
913
+ 91.1 4.62 3.1 3.98
914
+ 91.2 4.31 2.74 4.52
915
+ 91.3 4.1 3.04 3.97
916
+ 91.4 4.32 3.27 3.59
917
+ 91.5 5.21 2.53 3.31
918
+ 91.6 5.15 2.46 3.38
919
+ 91.7 5.0 2.62 3.41
920
+ 91.8 4.61 2.47 3.1
921
+ 91.9 4.48 2.41 3.49
922
+ 92.0 4.75 2.21 3.55
923
+ 92.1 5.03 2.54 3.7
924
+ 92.2 5.47 2.77 3.09
925
+ 92.3 5.62 2.97 3.55
926
+ 92.4 5.64 3.16 4.2
927
+ 92.5 5.95 2.61 3.84
928
+ 92.6 6.13 2.6 4.1
929
+ 92.7 6.24 2.36 3.73
930
+ 92.8 6.3 2.57 3.9
931
+ 92.9 5.79 2.88 3.44
932
+ 93.0 5.16 2.12 3.36
933
+ 93.1 5.76 1.65 3.87
934
+ 93.2 5.97 2.03 4.31
935
+ 93.3 5.56 2.22 3.5
936
+ 93.4 5.16 2.1 3.83
937
+ 93.5 5.36 1.97 4.08
938
+ 93.6 5.93 1.71 3.75
939
+ 93.7 6.22 2.14 3.52
940
+ 93.8 6.16 1.85 4.25
941
+ 93.9 6.13 2.38 3.92
942
+ 94.0 6.02 2.74 3.12
943
+ 94.1 6.23 2.77 3.72
944
+ 94.2 6.03 2.84 3.87
945
+ 94.3 6.11 3.25 4.15
946
+ 94.4 6.1 2.57 3.89
947
+ 94.5 6.1 2.75 3.83
948
+ 94.6 6.42 3.41 3.94
949
+ 94.7 6.08 3.11 4.2
950
+ 94.8 6.02 3.02 4.31
951
+ 94.9 6.17 2.87 4.01
952
+ 95.0 6.22 3.37 3.99
953
+ 95.1 6.31 3.0 3.77
954
+ 95.2 6.12 3.0 3.98
955
+ 95.3 5.91 3.27 4.03
956
+ 95.4 5.92 2.99 3.68
957
+ 95.5 5.97 3.18 3.66
958
+ 95.6 5.92 2.95 3.92
959
+ 95.7 5.83 3.27 4.22
960
+ 95.8 5.44 3.13 3.56
961
+ 95.9 6.15 3.29 4.03
962
+ 96.0 6.25 3.22 3.97
963
+ 96.1 6.36 2.77 4.48
964
+ 96.2 6.49 2.98 4.39
965
+ 96.3 6.53 2.96 3.75
966
+ 96.4 6.36 3.26 3.97
967
+ 96.5 6.28 2.87 4.03
968
+ 96.6 6.12 2.88 3.67
969
+ 96.7 6.13 3.03 3.96
970
+ 96.8 6.14 2.98 3.8
971
+ 96.9 6.13 3.0 4.01
972
+ 97.0 6.09 2.94 3.8
973
+ 97.1 6.24 3.44 4.31
974
+ 97.2 5.92 2.68 3.84
975
+ 97.3 5.9 2.8 4.14
976
+ 97.4 6.01 3.29 3.96
977
+ 97.5 6.22 2.93 3.18
978
+ 97.6 5.71 2.99 3.24
979
+ 97.7 6.25 2.99 3.67
980
+ 97.8 5.88 3.31 4.06
981
+ 97.9 6.11 3.09 4.48
982
+ 98.0 6.08 2.92 4.42
983
+ 98.1 6.0 2.62 3.94
984
+ 98.2 6.15 2.49 4.2
985
+ 98.3 5.93 3.08 3.82
986
+ 98.4 6.09 3.3 3.68
987
+ 98.5 5.79 3.01 3.35
988
+ 98.6 6.08 2.88 3.32
989
+ 98.7 6.05 2.95 2.51
990
+ 98.8 6.18 3.48 3.14
991
+ 98.9 5.98 2.95 2.67
992
+ 99.0 5.82 2.81 2.8
993
+ 99.1 6.1 3.04 2.56
994
+ 99.2 6.1 3.02 2.85
995
+ 99.3 5.89 3.71 2.42
996
+ 99.4 5.94 3.5 2.78
997
+ 99.5 6.08 3.03 2.83
998
+ 99.6 6.03 3.32 2.59
999
+ 99.7 6.14 3.2 2.65
1000
+ 99.8 6.16 3.09 3.02
1001
+ 99.9 5.85 3.46 3.19
1002
+ 100.0 6.29 2.7 3.01
atlas_1000_analysis/1bx7_A/1bx7_A_RMSF.tsv ADDED
@@ -0,0 +1,56 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ T 10.34 5.86 7.73
3
+ Q 8.57 4.1 6.15
4
+ G 7.01 2.6 4.11
5
+ N 4.97 1.72 3.63
6
+ T 2.63 1.5 2.22
7
+ C 1.64 1.08 1.66
8
+ G 3.28 1.95 2.04
9
+ G 4.47 2.34 2.52
10
+ E 4.41 1.82 2.37
11
+ T 3.21 1.39 1.62
12
+ C 2.14 1.04 1.16
13
+ S 2.23 1.7 1.77
14
+ A 2.3 2.08 2.19
15
+ A 1.8 1.95 1.86
16
+ Q 1.47 1.15 1.24
17
+ V 1.54 1.0 1.05
18
+ C 1.63 0.91 0.85
19
+ L 1.78 1.2 1.16
20
+ K 2.15 1.6 1.61
21
+ G 2.01 1.26 1.42
22
+ K 1.79 0.98 1.15
23
+ C 1.53 0.78 0.92
24
+ V 1.38 0.95 1.0
25
+ C 1.21 0.96 1.01
26
+ N 1.32 1.08 1.15
27
+ E 1.34 1.13 1.29
28
+ V 1.28 1.02 1.25
29
+ H 1.59 1.33 1.46
30
+ C 1.44 1.2 1.23
31
+ R 1.82 1.51 1.45
32
+ I 1.54 1.31 1.21
33
+ R 1.72 1.5 1.39
34
+ C 1.39 1.18 1.13
35
+ K 1.86 1.39 1.36
36
+ Y 1.69 1.15 1.17
37
+ G 1.19 0.94 0.94
38
+ L 0.69 0.66 0.68
39
+ K 1.06 0.78 0.84
40
+ K 1.17 0.93 0.92
41
+ D 1.7 1.37 1.26
42
+ E 2.3 2.0 1.72
43
+ N 2.04 1.77 1.62
44
+ G 1.55 1.33 1.27
45
+ C 1.18 0.93 0.97
46
+ E 0.97 0.76 0.85
47
+ Y 1.38 0.98 1.08
48
+ P 1.67 1.13 1.21
49
+ C 1.23 0.85 0.94
50
+ S 1.22 0.91 0.94
51
+ C 1.01 0.81 0.81
52
+ A 1.27 0.88 0.92
53
+ K 2.0 1.35 1.39
54
+ A 2.39 1.61 1.6
55
+ S 2.77 1.93 2.02
56
+ Q 3.26 2.56 2.86
atlas_1000_analysis/1bx7_A/1bx7_A_contacts.tsv ADDED
@@ -0,0 +1,56 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ T - - - - - - - -
3
+ Q - - - - - - - -
4
+ G 0 0 0 0 - - - -
5
+ N 0 0 0 0 - - - -
6
+ T 0 0 0 0 - - - -
7
+ C 0 0 0 0 - - - -
8
+ G 0 0 0 0 - - - -
9
+ G 0 0 0 0 - - - -
10
+ E 0 0 0 0 - - - -
11
+ T 0 0 0 0 - - - -
12
+ C 0 0 0 0 - - - -
13
+ S 0 0 0 0 - - - -
14
+ A 0 0 0 0 - - - -
15
+ A 0 0 0 0 - - - -
16
+ Q 0 0 0 0 - - - -
17
+ V 0 0 0 0 - - - -
18
+ C 0 0 0 0 - - - -
19
+ L 0 0 0 0 - - - -
20
+ K 0 0 0 0 - - - -
21
+ G 0 0 0 0 - - - -
22
+ K 0 0 0 0 - - - -
23
+ C 0 0 0 0 - - - -
24
+ V 0 0 0 0 - - - -
25
+ C 0 0 0 0 - - - -
26
+ N 0 0 0 0 - - - -
27
+ E 0 0 0 0 - - - -
28
+ V 0 0 0 0 - - - -
29
+ H 0 0 0 0 - - - -
30
+ C 0 0 0 0 - - - -
31
+ R 0 0 0 0 - - - -
32
+ I 0 0 0 0 - - - -
33
+ R 0 0 0 0 - - - -
34
+ C 0 0 0 0 - - - -
35
+ K 0 0 0 0 - - - -
36
+ Y 0 0 0 0 - - - -
37
+ G 0 0 0 0 - - - -
38
+ L 0 0 0 0 - - - -
39
+ K 0 0 1 0 - - A:SO4,100 -
40
+ K 0 0 1 0 - - A:SO4,100 -
41
+ D 0 0 0 0 - - - -
42
+ E 0 0 0 0 - - - -
43
+ N 0 0 0 0 - - - -
44
+ G 0 0 0 0 - - - -
45
+ C 0 0 0 0 - - - -
46
+ E 0 0 0 0 - - - -
47
+ Y 0 0 0 0 - - - -
48
+ P 0 0 0 0 - - - -
49
+ C 0 0 0 0 - - - -
50
+ S 0 0 0 0 - - - -
51
+ C 0 0 0 0 - - - -
52
+ A 0 0 1 0 - - A:SO4,100 -
53
+ K 0 0 1 0 - - A:SO4,100 -
54
+ A 0 0 1 0 - - A:SO4,100 -
55
+ S - - - - - - - -
56
+ Q - - - - - - - -
atlas_1000_analysis/1bx7_A/1bx7_A_corresp.tsv ADDED
@@ -0,0 +1,56 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ T - 1 1 1 1 0 0 0 0
3
+ Q - 2 2 2 1 0 0 0 0
4
+ G G 3 3 3 0 0 0 0 0
5
+ N N 4 4 4 0 0 0 0 0
6
+ T T 5 5 5 0 0 0 0 0
7
+ C C 6 6 6 0 0 0 0 0
8
+ G G 7 7 7 0 0 0 0 0
9
+ G G 8 8 8 0 0 0 0 0
10
+ E E 9 9 9 0 0 0 0 0
11
+ T T 10 10 10 0 0 0 0 0
12
+ C C 11 11 11 0 0 0 0 0
13
+ S S 12 12 12 0 0 0 0 0
14
+ A A 13 13 13 0 0 0 0 0
15
+ A A 14 14 14 0 0 0 0 0
16
+ Q Q 15 15 15 0 0 0 0 0
17
+ V V 16 16 16 0 0 0 0 0
18
+ C C 17 17 17 0 0 0 0 0
19
+ L L 18 18 18 0 0 0 0 0
20
+ K K 19 19 19 0 0 0 0 0
21
+ G G 20 20 20 0 0 0 0 0
22
+ K K 21 21 21 0 0 0 0 0
23
+ C C 22 22 22 0 0 0 0 0
24
+ V V 23 23 23 0 0 0 0 0
25
+ C C 24 24 24 0 0 0 0 0
26
+ N N 25 25 25 0 0 0 0 0
27
+ E E 26 26 26 0 0 0 0 0
28
+ V V 27 27 27 0 0 0 0 0
29
+ H H 28 28 28 0 0 0 0 0
30
+ C C 29 29 29 0 0 0 0 0
31
+ R R 30 30 30 0 0 0 0 0
32
+ I I 31 31 31 0 0 0 0 0
33
+ R R 32 32 32 0 0 0 0 0
34
+ C C 33 33 33 0 0 0 0 0
35
+ K K 34 34 34 0 0 0 0 0
36
+ Y Y 35 35 35 0 0 0 0 0
37
+ G G 36 36 36 0 0 0 0 0
38
+ L L 37 37 37 0 0 0 0 0
39
+ K K 38 38 38 0 0 0 0 0
40
+ K K 39 39 39 0 0 0 0 0
41
+ D D 40 40 40 0 0 0 0 0
42
+ E E 41 41 41 0 0 0 0 0
43
+ N N 42 42 42 0 0 0 0 0
44
+ G G 43 43 43 0 0 0 0 0
45
+ C C 44 44 44 0 0 0 0 0
46
+ E E 45 45 45 0 0 0 0 0
47
+ Y Y 46 46 46 0 0 0 0 0
48
+ P P 47 47 47 0 0 0 0 0
49
+ C C 48 48 48 0 0 0 0 0
50
+ S S 49 49 49 0 0 0 0 0
51
+ C C 50 50 50 0 0 0 0 0
52
+ A A 51 51 51 0 0 0 0 0
53
+ K K 52 52 52 0 0 0 0 0
54
+ A A 53 53 53 0 0 0 0 0
55
+ S - 54 54 54 1 0 0 0 0
56
+ Q - 55 55 55 1 0 0 0 0
atlas_1000_analysis/1bx7_A/1bx7_A_gyrate.tsv ADDED
@@ -0,0 +1,1001 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 13.99 13.64 13.75
3
+ 0.2 13.52 13.62 13.77
4
+ 0.3 13.53 13.23 13.72
5
+ 0.4 13.53 13.43 13.24
6
+ 0.5 13.78 13.5 13.7
7
+ 0.6 13.56 13.14 13.38
8
+ 0.7 13.78 13.17 13.16
9
+ 0.8 13.58 13.54 13.38
10
+ 0.9 13.36 13.01 13.26
11
+ 1.0 12.96 13.23 12.94
12
+ 1.1 13.31 13.06 13.09
13
+ 1.2 13.17 13.27 13.23
14
+ 1.3 13.07 13.28 13.12
15
+ 1.4 13.1 13.21 12.99
16
+ 1.5 13.18 13.14 13.23
17
+ 1.6 13.19 13.09 13.15
18
+ 1.7 13.18 13.21 13.52
19
+ 1.8 13.1 12.9 13.52
20
+ 1.9 12.93 13.22 13.3
21
+ 2.0 12.98 13.17 13.18
22
+ 2.1 13.24 13.13 13.1
23
+ 2.2 13.31 13.11 13.17
24
+ 2.3 12.96 13.22 12.87
25
+ 2.4 13.2 13.14 12.85
26
+ 2.5 12.9 13.15 13.11
27
+ 2.6 12.9 13.31 13.32
28
+ 2.7 12.94 12.98 12.94
29
+ 2.8 13.25 13.02 13.26
30
+ 2.9 13.1 13.2 12.67
31
+ 3.0 13.12 13.18 12.63
32
+ 3.1 13.26 13.13 12.73
33
+ 3.2 13.0 13.47 12.84
34
+ 3.3 13.11 13.14 12.79
35
+ 3.4 13.18 13.09 13.0
36
+ 3.5 13.17 13.06 13.07
37
+ 3.6 13.36 13.33 12.92
38
+ 3.7 13.47 13.12 13.12
39
+ 3.8 13.31 13.23 13.0
40
+ 3.9 13.67 13.21 12.88
41
+ 4.0 13.67 13.14 13.0
42
+ 4.1 13.58 13.15 12.93
43
+ 4.2 13.51 13.26 12.92
44
+ 4.3 13.6 13.44 13.06
45
+ 4.4 13.47 13.02 13.25
46
+ 4.5 13.63 13.21 12.95
47
+ 4.6 14.01 13.34 12.96
48
+ 4.7 13.88 13.39 13.1
49
+ 4.8 13.79 13.25 13.08
50
+ 4.9 13.66 13.22 12.96
51
+ 5.0 13.74 13.06 12.99
52
+ 5.1 13.61 13.27 12.9
53
+ 5.2 13.68 13.1 13.12
54
+ 5.3 13.7 13.01 13.18
55
+ 5.4 13.5 13.25 13.15
56
+ 5.5 13.69 13.03 13.09
57
+ 5.6 13.51 13.28 12.89
58
+ 5.7 13.47 13.12 13.06
59
+ 5.8 13.43 13.19 13.09
60
+ 5.9 13.35 13.18 12.94
61
+ 6.0 13.56 13.0 12.76
62
+ 6.1 13.55 13.27 12.91
63
+ 6.2 13.41 13.12 13.04
64
+ 6.3 13.45 13.17 13.02
65
+ 6.4 13.37 13.08 12.91
66
+ 6.5 13.66 13.04 13.01
67
+ 6.6 13.31 12.77 12.96
68
+ 6.7 13.14 12.74 13.28
69
+ 6.8 13.16 12.88 13.28
70
+ 6.9 13.05 12.8 13.03
71
+ 7.0 13.29 12.93 12.91
72
+ 7.1 13.05 12.79 12.96
73
+ 7.2 13.25 12.7 13.06
74
+ 7.3 13.43 12.66 13.0
75
+ 7.4 13.22 12.71 12.84
76
+ 7.5 13.18 12.71 13.02
77
+ 7.6 13.17 12.65 12.89
78
+ 7.7 13.01 12.65 13.3
79
+ 7.8 13.34 12.81 13.13
80
+ 7.9 13.45 12.84 13.13
81
+ 8.0 13.7 12.68 12.89
82
+ 8.1 13.47 12.67 12.9
83
+ 8.2 13.24 13.0 13.09
84
+ 8.3 13.14 13.01 13.34
85
+ 8.4 13.04 13.1 12.94
86
+ 8.5 13.27 12.98 12.95
87
+ 8.6 12.98 13.06 12.99
88
+ 8.7 13.18 12.98 13.17
89
+ 8.8 13.31 13.0 13.13
90
+ 8.9 13.32 12.97 13.05
91
+ 9.0 13.49 13.05 12.96
92
+ 9.1 13.35 13.37 13.07
93
+ 9.2 13.23 13.45 12.96
94
+ 9.3 13.08 13.08 13.03
95
+ 9.4 13.38 13.23 13.13
96
+ 9.5 13.16 13.06 13.27
97
+ 9.6 13.28 12.99 13.2
98
+ 9.7 13.21 12.96 12.98
99
+ 9.8 13.28 12.91 13.02
100
+ 9.9 13.15 12.91 12.96
101
+ 10.0 13.07 12.73 13.12
102
+ 10.1 13.2 12.91 13.5
103
+ 10.2 13.37 12.84 13.34
104
+ 10.3 13.66 12.9 12.87
105
+ 10.4 13.41 12.91 12.85
106
+ 10.5 13.13 13.01 13.08
107
+ 10.6 13.21 12.91 13.0
108
+ 10.7 13.07 12.76 12.89
109
+ 10.8 13.11 13.09 12.95
110
+ 10.9 12.95 12.97 12.82
111
+ 11.0 13.03 12.87 12.76
112
+ 11.1 13.24 12.88 12.96
113
+ 11.2 13.34 13.15 12.99
114
+ 11.3 13.32 12.91 12.99
115
+ 11.4 13.12 13.18 13.25
116
+ 11.5 13.21 13.13 12.82
117
+ 11.6 12.99 13.05 12.96
118
+ 11.7 13.0 13.29 13.1
119
+ 11.8 13.24 13.48 12.91
120
+ 11.9 12.96 13.28 13.32
121
+ 12.0 13.46 12.93 13.22
122
+ 12.1 13.22 12.89 12.88
123
+ 12.2 13.16 13.0 13.27
124
+ 12.3 13.23 13.17 13.43
125
+ 12.4 13.29 13.14 13.29
126
+ 12.5 13.32 13.02 13.31
127
+ 12.6 13.15 13.18 13.44
128
+ 12.7 13.13 12.92 13.39
129
+ 12.8 13.03 13.16 13.42
130
+ 12.9 13.19 13.19 13.52
131
+ 13.0 12.94 13.16 13.32
132
+ 13.1 13.0 13.34 13.4
133
+ 13.2 12.82 13.04 13.37
134
+ 13.3 12.69 12.95 13.43
135
+ 13.4 13.22 12.79 13.12
136
+ 13.5 12.97 13.01 13.56
137
+ 13.6 12.96 13.57 13.41
138
+ 13.7 12.93 13.27 13.52
139
+ 13.8 12.99 13.26 13.76
140
+ 13.9 12.84 13.0 13.55
141
+ 14.0 13.06 13.09 13.6
142
+ 14.1 13.0 13.21 13.56
143
+ 14.2 13.04 13.19 13.49
144
+ 14.3 13.2 13.2 13.35
145
+ 14.4 13.13 13.5 13.4
146
+ 14.5 13.08 13.38 13.56
147
+ 14.6 13.14 13.09 13.47
148
+ 14.7 13.07 13.49 13.48
149
+ 14.8 12.88 13.38 13.49
150
+ 14.9 13.06 13.27 13.29
151
+ 15.0 13.15 12.98 13.25
152
+ 15.1 13.26 13.26 13.43
153
+ 15.2 13.74 13.27 13.31
154
+ 15.3 13.67 13.28 13.08
155
+ 15.4 13.0 12.96 13.39
156
+ 15.5 13.16 13.08 13.22
157
+ 15.6 13.08 13.11 13.05
158
+ 15.7 13.02 12.93 12.99
159
+ 15.8 13.25 13.07 13.23
160
+ 15.9 13.24 13.11 13.03
161
+ 16.0 13.13 13.07 13.16
162
+ 16.1 13.38 13.38 13.17
163
+ 16.2 13.06 12.81 12.98
164
+ 16.3 13.12 13.31 13.06
165
+ 16.4 13.15 13.22 13.14
166
+ 16.5 13.17 13.12 12.95
167
+ 16.6 13.41 13.33 13.02
168
+ 16.7 13.24 13.18 13.08
169
+ 16.8 13.26 13.2 13.14
170
+ 16.9 13.3 13.2 12.86
171
+ 17.0 13.25 13.0 13.18
172
+ 17.1 13.26 12.88 13.37
173
+ 17.2 13.17 13.12 12.82
174
+ 17.3 13.4 12.45 13.35
175
+ 17.4 13.23 12.68 13.38
176
+ 17.5 13.25 12.74 13.04
177
+ 17.6 13.16 12.82 13.27
178
+ 17.7 12.92 12.73 13.21
179
+ 17.8 13.39 12.88 13.06
180
+ 17.9 13.12 12.88 13.17
181
+ 18.0 13.11 12.96 13.16
182
+ 18.1 13.11 13.13 13.41
183
+ 18.2 13.43 13.06 13.37
184
+ 18.3 13.22 12.83 13.28
185
+ 18.4 12.74 12.87 13.25
186
+ 18.5 13.1 13.03 12.96
187
+ 18.6 12.88 12.88 13.16
188
+ 18.7 12.85 12.71 13.18
189
+ 18.8 12.9 12.67 13.21
190
+ 18.9 12.95 12.69 13.53
191
+ 19.0 12.57 13.07 13.32
192
+ 19.1 12.87 12.92 13.19
193
+ 19.2 12.86 12.98 13.28
194
+ 19.3 13.0 12.99 13.17
195
+ 19.4 13.11 12.97 13.27
196
+ 19.5 13.13 12.91 13.3
197
+ 19.6 13.34 13.12 13.33
198
+ 19.7 12.99 13.38 13.21
199
+ 19.8 13.28 13.17 13.09
200
+ 19.9 13.06 12.96 13.21
201
+ 20.0 12.99 12.91 13.05
202
+ 20.1 12.89 13.15 13.09
203
+ 20.2 12.86 13.26 13.05
204
+ 20.3 12.9 12.77 13.09
205
+ 20.4 13.06 12.81 13.17
206
+ 20.5 13.05 13.0 13.05
207
+ 20.6 13.28 12.85 12.92
208
+ 20.7 13.02 12.94 12.93
209
+ 20.8 12.96 13.05 12.96
210
+ 20.9 13.46 13.18 13.2
211
+ 21.0 13.07 13.06 13.12
212
+ 21.1 13.17 13.09 13.12
213
+ 21.2 13.07 12.71 12.97
214
+ 21.3 13.22 12.81 13.05
215
+ 21.4 13.06 13.11 13.0
216
+ 21.5 13.3 13.06 13.21
217
+ 21.6 13.08 13.42 12.88
218
+ 21.7 13.23 13.17 12.78
219
+ 21.8 13.04 13.01 12.84
220
+ 21.9 13.2 12.95 12.97
221
+ 22.0 13.11 13.22 13.18
222
+ 22.1 13.5 13.01 13.15
223
+ 22.2 13.16 12.87 13.12
224
+ 22.3 13.19 13.01 13.25
225
+ 22.4 13.17 12.85 13.3
226
+ 22.5 13.26 12.92 13.36
227
+ 22.6 12.99 12.85 12.95
228
+ 22.7 13.07 13.12 13.13
229
+ 22.8 13.0 12.83 12.91
230
+ 22.9 12.69 12.76 13.05
231
+ 23.0 12.62 12.73 13.21
232
+ 23.1 12.94 12.77 13.05
233
+ 23.2 12.86 12.89 13.16
234
+ 23.3 12.93 12.69 12.97
235
+ 23.4 12.98 12.84 13.02
236
+ 23.5 12.94 12.83 12.99
237
+ 23.6 13.03 12.78 13.02
238
+ 23.7 13.01 12.94 13.24
239
+ 23.8 13.08 12.76 12.94
240
+ 23.9 13.3 12.88 13.29
241
+ 24.0 13.35 12.97 13.06
242
+ 24.1 12.95 12.73 13.05
243
+ 24.2 12.89 12.66 13.18
244
+ 24.3 12.72 12.84 13.18
245
+ 24.4 13.05 12.85 13.26
246
+ 24.5 12.89 12.74 13.08
247
+ 24.6 13.01 12.91 13.11
248
+ 24.7 13.17 13.05 13.18
249
+ 24.8 13.01 13.11 13.25
250
+ 24.9 13.14 12.94 13.18
251
+ 25.0 13.26 13.03 13.53
252
+ 25.1 13.12 13.47 13.32
253
+ 25.2 12.94 13.22 13.18
254
+ 25.3 13.4 13.21 13.32
255
+ 25.4 13.4 13.25 13.37
256
+ 25.5 13.05 13.11 13.2
257
+ 25.6 12.98 13.04 13.28
258
+ 25.7 13.29 13.02 13.19
259
+ 25.8 13.5 13.17 13.34
260
+ 25.9 13.23 13.35 13.36
261
+ 26.0 13.23 13.52 13.22
262
+ 26.1 13.12 13.2 13.31
263
+ 26.2 13.18 13.11 13.05
264
+ 26.3 13.15 12.66 13.18
265
+ 26.4 13.35 12.94 13.1
266
+ 26.5 13.31 13.05 13.15
267
+ 26.6 13.19 13.36 13.25
268
+ 26.7 13.17 13.18 13.08
269
+ 26.8 13.46 13.37 13.28
270
+ 26.9 13.33 13.06 13.55
271
+ 27.0 13.54 13.01 13.11
272
+ 27.1 13.48 13.34 13.08
273
+ 27.2 13.28 13.07 13.07
274
+ 27.3 13.11 13.1 13.03
275
+ 27.4 13.71 13.26 13.27
276
+ 27.5 13.12 13.16 12.97
277
+ 27.6 13.21 13.14 13.25
278
+ 27.7 13.4 13.43 13.34
279
+ 27.8 13.37 13.17 13.05
280
+ 27.9 13.16 13.15 12.98
281
+ 28.0 13.23 13.23 12.93
282
+ 28.1 13.31 13.2 12.9
283
+ 28.2 13.18 13.45 13.07
284
+ 28.3 13.12 13.07 12.86
285
+ 28.4 13.09 13.03 13.02
286
+ 28.5 13.18 13.01 12.96
287
+ 28.6 13.07 13.39 12.9
288
+ 28.7 13.2 13.03 13.0
289
+ 28.8 13.29 12.88 12.95
290
+ 28.9 13.3 13.35 12.86
291
+ 29.0 13.11 13.21 12.93
292
+ 29.1 13.45 13.28 12.8
293
+ 29.2 13.16 13.28 12.95
294
+ 29.3 13.29 13.08 13.1
295
+ 29.4 13.33 13.19 13.06
296
+ 29.5 13.19 13.3 13.46
297
+ 29.6 13.22 12.9 13.4
298
+ 29.7 13.11 12.76 13.09
299
+ 29.8 13.27 12.86 13.04
300
+ 29.9 13.23 12.89 13.36
301
+ 30.0 13.07 12.76 13.03
302
+ 30.1 12.83 12.48 12.95
303
+ 30.2 13.15 12.84 13.61
304
+ 30.3 12.94 13.01 13.43
305
+ 30.4 13.13 13.03 13.39
306
+ 30.5 13.14 13.49 13.22
307
+ 30.6 13.29 13.14 13.26
308
+ 30.7 13.62 13.12 13.05
309
+ 30.8 13.13 13.01 13.55
310
+ 30.9 13.33 13.21 13.42
311
+ 31.0 13.43 13.26 13.22
312
+ 31.1 13.24 12.99 13.12
313
+ 31.2 13.45 13.08 12.84
314
+ 31.3 13.45 13.14 12.87
315
+ 31.4 13.62 12.91 13.06
316
+ 31.5 13.83 12.65 13.02
317
+ 31.6 13.68 12.43 13.17
318
+ 31.7 13.53 12.59 13.04
319
+ 31.8 13.18 12.87 13.0
320
+ 31.9 13.51 12.8 13.22
321
+ 32.0 13.56 12.7 13.28
322
+ 32.1 13.74 13.03 12.97
323
+ 32.2 12.99 12.97 13.35
324
+ 32.3 13.41 12.7 12.84
325
+ 32.4 13.62 13.09 12.95
326
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327
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1
+ seq pLDDT
2
+ T 39.7
3
+ Q 42.29
4
+ G 54.04
5
+ N 63.1
6
+ T 78.84
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31
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33
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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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43
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45
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atlas_1000_analysis/1bx7_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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231
+ T 1.0 1.0 1.0
232
+ R 1.0 1.0 1.0
233
+ K 1.0 1.0 1.0
234
+ L 1.0 1.0 1.0
235
+ E 1.0 1.0 1.002
236
+ I 1.03 1.42 1.379
237
+ S 2.131 2.624 2.614
238
+ G 1.281 1.459 1.283
239
+ M 1.001 1.265 1.11
240
+ P 1.0 1.0 1.0
241
+ L 1.0 1.0 1.0
242
+ G 1.0 1.0 1.0
243
+ D 1.0 1.003 1.0
244
+ L 2.389 2.43 2.482
245
+ F 1.0 1.0 1.0
246
+ H 1.0 1.0 1.0
247
+ I 1.0 1.0 1.0
248
+ R 1.0 1.0 1.0
249
+ F 1.0 1.002 1.0
250
+ A 1.0 1.0 1.0
251
+ A 1.007 1.002 1.013
252
+ R 1.0 1.0 1.0
253
+ S 1.0 1.0 1.0
254
+ P 1.0 1.0 1.0
255
+ E 1.0 1.0 1.0
256
+ F 1.001 1.0 1.0
257
+ K 1.001 1.0 1.0
258
+ K 2.035 2.107 2.027
259
+ H 2.332 2.38 2.194
260
+ P 1.15 1.304 1.138
261
+ A 1.61 1.684 1.576
262
+ V 1.013 1.044 1.01
263
+ R 1.939 1.973 1.979
264
+ K 1.001 1.0 1.0
265
+ E 1.578 1.621 1.623
266
+ P 1.013 1.025 1.024
267
+ G 1.001 1.001 1.003
268
+ P 1.0 1.0 1.001
269
+ G 1.003 1.007 1.007
270
+ L 1.0 1.0 1.001
271
+ V 1.028 1.025 1.027
272
+ P 1.0 1.0 1.0
273
+ V 1.0 1.0 1.0
274
+ L 1.0 1.001 1.0
275
+ T 1.0 1.001 1.0
276
+ G 1.0 1.001 1.0
277
+ R 1.0 1.0 1.0
278
+ N 1.286 1.259 1.341
279
+ L 1.066 1.079 1.038
280
+ K 2.009 1.93 2.163
281
+ P 1.0 1.0 1.0
282
+ G 1.001 1.0 1.0
283
+ W 1.0 1.0 1.0
284
+ V 1.0 1.002 1.0
285
+ D 1.0 1.001 1.0
286
+ Y 1.0 2.14 1.001
287
+ E 1.092 2.427 1.158
288
+ K 1.287 3.339 1.273
289
+ N 1.973 2.166 1.974
290
+ H 1.016 1.101 1.021
291
+ S 2.006 2.012 2.028
292
+ G 1.0 1.0 1.0
293
+ L 1.0 1.0 1.0
294
+ W 1.001 1.001 1.002
295
+ M 1.0 1.0 1.0
296
+ P 1.0 1.0 1.0
297
+ K 1.0 1.0 1.0
298
+ E 1.0 1.0 1.0
299
+ R 1.0 1.0 1.0
300
+ A 1.0 1.0 1.0
301
+ K 1.0 1.0 1.0
302
+ E 1.0 1.002 1.004
303
+ L 1.374 1.351 1.49
304
+ R 1.376 1.711 1.291
305
+ D 1.084 1.248 1.089
306
+ F 1.085 2.101 1.038
307
+ Y 1.08 2.238 1.023
308
+ A 2.07 3.953 1.978
309
+ T 1.041 2.55 1.0
310
+ P 1.143 1.008 1.082
311
+ H 1.0 1.0 1.0
312
+ L 1.0 1.0 1.0
313
+ V 1.0 1.0 1.0
314
+ V 1.0 1.0 1.0
315
+ A 1.001 1.0 1.063
316
+ H 1.038 1.734 1.922
317
+ T 1.989 2.112 4.174
318
+ K 1.855 1.828 2.507
319
+ G 1.967 2.052 2.264
320
+ T 1.262 1.733 1.785
321
+ R 1.29 2.046 1.194
322
+ V 1.188 1.486 1.395
323
+ V 1.003 1.0 1.0
324
+ A 1.0 1.0 1.0
325
+ A 1.0 1.0 1.0
326
+ W 1.0 1.0 1.0
327
+ D 1.049 1.024 1.026
328
+ E 1.758 1.401 1.509
329
+ R 2.793 2.243 2.502
330
+ A 1.0 1.0 1.0
331
+ Y 1.0 1.004 1.0
332
+ P 1.483 1.187 1.929
333
+ W 1.0 1.0 1.0
334
+ R 1.12 1.091 1.079
335
+ E 1.222 1.228 1.234
336
+ E 1.135 1.12 1.107
337
+ F 1.002 1.002 1.0
338
+ H 1.0 1.0 1.0
339
+ L 1.0 1.0 1.0
340
+ L 1.0 1.0 1.0
341
+ P 1.006 1.003 1.001
342
+ K 1.0 1.0 1.0
343
+ E 1.0 1.0 1.0
344
+ G 1.0 1.0 1.0
345
+ V 1.001 1.0 1.0
346
+ R 1.102 1.018 1.039
347
+ L 1.011 1.0 1.0
348
+ D 1.0 1.0 1.0
349
+ P 1.0 1.0 1.0
350
+ S 1.0 1.0 1.0
351
+ S 1.0 1.0 1.0
352
+ L 1.0 1.0 1.0
353
+ V 1.0 1.0 1.0
354
+ Q 1.0 1.0 1.0
355
+ W 1.0 1.0 1.0
356
+ L 1.0 1.0 1.0
357
+ N 2.276 2.198 1.935
358
+ S 1.427 1.274 1.266
359
+ E 1.002 1.005 1.014
360
+ A 1.0 1.0 1.0
361
+ M 1.0 1.0 1.0
362
+ Q 1.0 1.0 1.0
363
+ K 1.0 1.0 1.0
364
+ H 1.0 1.0 1.0
365
+ V 1.0 1.0 1.0
366
+ R 1.0 1.0 1.0
367
+ T 1.0 1.0 1.0
368
+ L 1.0 1.0 1.0
369
+ Y 1.859 1.951 1.702
370
+ R 1.107 1.255 1.15
371
+ D 1.006 1.028 1.0
372
+ F 3.133 3.337 1.94
373
+ V 2.717 2.415 3.561
374
+ P 1.065 1.134 1.929
375
+ H 2.049 2.085 1.311
376
+ L 1.001 1.0 1.029
377
+ T 1.0 1.0 1.003
378
+ L 1.0 1.0 1.005
379
+ R 1.0 1.0 1.0
380
+ M 1.0 1.0 1.0
381
+ L 1.0 1.0 1.0
382
+ E 1.0 1.0 1.0
383
+ R 2.26 2.389 2.631
384
+ L 1.012 1.051 1.018
385
+ P 1.001 1.003 1.004
386
+ V 1.0 1.016 1.004
387
+ R 1.007 1.013 1.0
388
+ R 1.018 1.013 1.0
389
+ E 2.462 1.003 1.002
390
+ Y 2.427 1.445 1.201
391
+ G 2.847 1.1 1.218
392
+ F 2.052 1.001 1.004
393
+ H 1.0 1.0 1.0
394
+ T 1.0 1.0 1.0
atlas_1000_analysis/1g38_A/1g38_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 1.09 1.72 1.2
4
+ 0.2 1.42 1.31 1.5
5
+ 0.3 1.48 1.72 1.66
6
+ 0.4 1.53 1.58 1.61
7
+ 0.5 1.37 1.96 2.25
8
+ 0.6 1.36 1.75 2.07
9
+ 0.7 1.77 1.98 2.46
10
+ 0.8 1.62 1.6 3.01
11
+ 0.9 1.73 1.59 2.93
12
+ 1.0 1.57 1.63 2.96
13
+ 1.1 1.71 1.93 3.23
14
+ 1.2 1.65 1.74 3.37
15
+ 1.3 1.71 2.01 3.47
16
+ 1.4 1.52 2.12 3.0
17
+ 1.5 1.83 1.5 3.79
18
+ 1.6 1.51 1.76 3.59
19
+ 1.7 1.71 2.17 3.2
20
+ 1.8 1.5 2.29 3.45
21
+ 1.9 1.66 2.23 3.53
22
+ 2.0 1.77 2.18 2.87
23
+ 2.1 1.56 1.68 3.0
24
+ 2.2 1.51 1.38 3.41
25
+ 2.3 2.04 1.31 2.61
26
+ 2.4 1.86 1.5 2.59
27
+ 2.5 1.87 1.23 1.71
28
+ 2.6 1.5 1.71 1.81
29
+ 2.7 2.08 1.44 1.9
30
+ 2.8 2.29 1.36 1.9
31
+ 2.9 1.99 1.33 1.78
32
+ 3.0 2.16 1.32 1.75
33
+ 3.1 2.37 1.46 1.9
34
+ 3.2 2.02 1.31 2.07
35
+ 3.3 2.3 1.44 2.31
36
+ 3.4 2.41 1.81 2.48
37
+ 3.5 2.1 1.77 2.15
38
+ 3.6 2.63 2.27 2.54
39
+ 3.7 2.57 2.01 2.06
40
+ 3.8 2.35 1.59 2.26
41
+ 3.9 2.35 1.35 1.57
42
+ 4.0 2.55 1.88 2.27
43
+ 4.1 2.43 1.79 2.62
44
+ 4.2 2.87 2.04 2.48
45
+ 4.3 2.56 1.53 1.99
46
+ 4.4 2.43 1.49 1.89
47
+ 4.5 2.61 1.7 2.23
48
+ 4.6 2.65 1.31 2.22
49
+ 4.7 2.67 1.98 1.9
50
+ 4.8 2.07 1.89 2.21
51
+ 4.9 1.96 1.64 2.32
52
+ 5.0 1.94 1.86 2.27
53
+ 5.1 2.07 1.68 2.29
54
+ 5.2 1.87 1.97 2.37
55
+ 5.3 1.7 1.73 2.7
56
+ 5.4 2.26 1.79 1.87
57
+ 5.5 1.88 2.37 2.21
58
+ 5.6 2.33 1.68 2.51
59
+ 5.7 2.15 1.94 2.56
60
+ 5.8 2.01 1.8 2.38
61
+ 5.9 2.66 2.15 1.71
62
+ 6.0 2.08 1.92 2.35
63
+ 6.1 2.33 2.34 2.06
64
+ 6.2 1.77 3.01 1.61
65
+ 6.3 2.11 2.8 1.73
66
+ 6.4 2.2 2.83 1.73
67
+ 6.5 1.78 2.68 1.57
68
+ 6.6 1.86 3.22 2.16
69
+ 6.7 1.91 3.03 1.96
70
+ 6.8 1.77 3.06 1.69
71
+ 6.9 2.03 2.89 1.9
72
+ 7.0 2.23 2.93 1.98
73
+ 7.1 1.98 3.06 2.29
74
+ 7.2 2.1 2.88 2.2
75
+ 7.3 1.74 3.0 1.67
76
+ 7.4 2.03 2.77 2.03
77
+ 7.5 2.04 3.27 1.97
78
+ 7.6 2.09 3.0 1.78
79
+ 7.7 1.89 2.85 2.36
80
+ 7.8 2.36 3.15 2.58
81
+ 7.9 1.95 2.99 2.17
82
+ 8.0 1.9 2.36 2.62
83
+ 8.1 2.25 2.44 2.46
84
+ 8.2 1.96 2.8 2.21
85
+ 8.3 2.19 2.9 2.17
86
+ 8.4 1.78 2.61 2.43
87
+ 8.5 1.69 2.61 1.72
88
+ 8.6 2.02 3.09 2.19
89
+ 8.7 2.24 3.19 2.17
90
+ 8.8 2.74 2.78 2.07
91
+ 8.9 2.63 2.96 2.22
92
+ 9.0 3.13 2.95 1.76
93
+ 9.1 2.27 2.62 2.21
94
+ 9.2 2.17 3.06 1.72
95
+ 9.3 2.28 2.66 2.2
96
+ 9.4 2.9 2.86 2.17
97
+ 9.5 2.04 3.0 2.19
98
+ 9.6 2.3 3.38 2.34
99
+ 9.7 2.59 3.04 2.34
100
+ 9.8 2.14 3.11 1.92
101
+ 9.9 2.16 2.77 1.75
102
+ 10.0 2.28 3.27 1.72
103
+ 10.1 2.18 3.03 1.82
104
+ 10.2 2.18 2.76 2.14
105
+ 10.3 2.36 2.94 2.07
106
+ 10.4 2.05 3.12 1.65
107
+ 10.5 2.96 2.68 1.92
108
+ 10.6 2.07 3.65 2.25
109
+ 10.7 1.77 3.42 1.65
110
+ 10.8 1.95 3.3 2.12
111
+ 10.9 2.11 2.53 1.67
112
+ 11.0 1.94 2.39 1.79
113
+ 11.1 1.71 3.37 2.01
114
+ 11.2 1.93 3.3 2.58
115
+ 11.3 2.35 2.84 1.93
116
+ 11.4 1.83 3.52 2.19
117
+ 11.5 1.98 2.88 1.92
118
+ 11.6 1.68 2.32 2.21
119
+ 11.7 1.73 2.43 1.76
120
+ 11.8 1.85 3.3 1.84
121
+ 11.9 1.47 3.78 1.96
122
+ 12.0 1.76 2.95 2.05
123
+ 12.1 1.61 3.15 2.07
124
+ 12.2 1.58 3.2 2.4
125
+ 12.3 1.83 3.69 1.9
126
+ 12.4 2.32 3.4 1.82
127
+ 12.5 2.2 2.94 2.54
128
+ 12.6 1.87 2.99 2.19
129
+ 12.7 1.86 2.95 1.88
130
+ 12.8 1.7 3.09 2.36
131
+ 12.9 1.86 2.86 1.99
132
+ 13.0 1.79 3.08 1.5
133
+ 13.1 1.95 3.01 1.92
134
+ 13.2 2.41 3.11 1.97
135
+ 13.3 2.28 2.74 1.84
136
+ 13.4 1.77 2.88 1.76
137
+ 13.5 2.08 2.93 1.9
138
+ 13.6 1.92 2.71 1.6
139
+ 13.7 2.03 2.56 1.69
140
+ 13.8 1.69 3.08 2.05
141
+ 13.9 1.86 2.03 2.37
142
+ 14.0 1.74 2.15 3.02
143
+ 14.1 1.96 3.18 2.0
144
+ 14.2 2.2 2.74 1.65
145
+ 14.3 1.78 3.15 1.94
146
+ 14.4 1.76 2.99 2.18
147
+ 14.5 1.65 2.72 2.39
148
+ 14.6 2.05 2.88 2.23
149
+ 14.7 1.89 2.88 2.24
150
+ 14.8 1.72 2.98 2.22
151
+ 14.9 1.96 2.42 1.84
152
+ 15.0 1.79 2.45 2.31
153
+ 15.1 1.5 2.39 2.66
154
+ 15.2 1.87 2.13 2.35
155
+ 15.3 1.53 2.13 2.08
156
+ 15.4 1.86 2.61 1.92
157
+ 15.5 2.26 3.0 2.14
158
+ 15.6 2.64 3.12 2.31
159
+ 15.7 2.18 2.63 1.96
160
+ 15.8 2.14 2.02 2.09
161
+ 15.9 1.72 2.73 2.27
162
+ 16.0 2.17 2.59 2.44
163
+ 16.1 2.02 2.32 2.54
164
+ 16.2 2.28 2.33 2.26
165
+ 16.3 1.94 2.16 2.15
166
+ 16.4 2.01 2.27 2.11
167
+ 16.5 1.98 2.58 2.48
168
+ 16.6 2.21 2.79 2.47
169
+ 16.7 2.38 3.1 2.27
170
+ 16.8 2.05 2.8 2.15
171
+ 16.9 2.45 2.51 1.61
172
+ 17.0 2.18 2.36 1.63
173
+ 17.1 1.91 2.08 2.34
174
+ 17.2 2.11 1.67 2.37
175
+ 17.3 2.4 1.96 2.01
176
+ 17.4 2.3 1.92 2.05
177
+ 17.5 2.9 2.04 1.91
178
+ 17.6 1.92 2.21 2.29
179
+ 17.7 2.16 2.58 1.99
180
+ 17.8 1.53 2.5 1.74
181
+ 17.9 1.87 2.57 2.48
182
+ 18.0 1.88 3.19 2.14
183
+ 18.1 1.81 3.34 2.26
184
+ 18.2 1.65 2.34 2.09
185
+ 18.3 1.56 2.83 2.82
186
+ 18.4 1.79 2.73 2.19
187
+ 18.5 2.24 2.94 2.65
188
+ 18.6 2.19 2.31 1.6
189
+ 18.7 2.0 3.05 2.11
190
+ 18.8 2.16 3.34 2.07
191
+ 18.9 2.12 2.88 2.39
192
+ 19.0 2.01 2.5 2.45
193
+ 19.1 1.97 2.9 1.78
194
+ 19.2 1.84 3.49 2.05
195
+ 19.3 1.76 2.79 1.84
196
+ 19.4 1.57 2.8 1.89
197
+ 19.5 1.68 3.06 2.18
198
+ 19.6 1.85 2.88 2.07
199
+ 19.7 1.95 2.87 2.14
200
+ 19.8 1.8 3.28 2.24
201
+ 19.9 1.84 2.65 2.43
202
+ 20.0 1.75 2.12 2.5
203
+ 20.1 1.7 2.59 2.69
204
+ 20.2 1.65 2.23 1.83
205
+ 20.3 1.72 2.01 2.11
206
+ 20.4 1.68 2.3 2.38
207
+ 20.5 2.01 2.48 2.2
208
+ 20.6 1.95 2.71 2.47
209
+ 20.7 1.94 2.54 1.91
210
+ 20.8 1.67 2.61 2.14
211
+ 20.9 1.5 2.39 2.21
212
+ 21.0 1.58 2.4 2.01
213
+ 21.1 1.51 2.32 2.09
214
+ 21.2 1.78 2.55 2.41
215
+ 21.3 1.67 2.21 1.82
216
+ 21.4 1.77 1.78 2.16
217
+ 21.5 2.02 2.4 1.58
218
+ 21.6 1.52 2.39 1.79
219
+ 21.7 1.75 2.74 1.8
220
+ 21.8 1.48 2.51 1.95
221
+ 21.9 1.84 2.47 1.5
222
+ 22.0 1.72 2.16 2.0
223
+ 22.1 1.92 2.46 1.47
224
+ 22.2 1.93 2.76 1.67
225
+ 22.3 1.77 1.91 2.22
226
+ 22.4 1.73 2.48 2.26
227
+ 22.5 2.18 2.58 2.14
228
+ 22.6 2.44 2.71 2.01
229
+ 22.7 2.48 2.15 2.75
230
+ 22.8 2.48 2.68 2.23
231
+ 22.9 2.05 2.79 2.3
232
+ 23.0 2.19 2.5 2.36
233
+ 23.1 2.19 2.74 2.84
234
+ 23.2 2.14 2.42 2.23
235
+ 23.3 2.49 2.16 2.7
236
+ 23.4 2.2 2.41 2.11
237
+ 23.5 1.76 1.79 2.18
238
+ 23.6 1.73 1.58 2.25
239
+ 23.7 1.97 1.81 2.57
240
+ 23.8 2.12 1.74 2.15
241
+ 23.9 1.88 1.95 2.39
242
+ 24.0 1.68 1.58 1.85
243
+ 24.1 1.67 1.68 2.1
244
+ 24.2 2.1 1.9 1.61
245
+ 24.3 1.66 2.47 1.93
246
+ 24.4 1.92 2.41 2.21
247
+ 24.5 2.01 2.13 1.82
248
+ 24.6 2.13 2.49 1.82
249
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250
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704
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705
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706
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707
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708
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709
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710
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711
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712
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713
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714
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715
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716
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717
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718
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719
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720
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721
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722
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723
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724
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725
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726
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727
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728
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729
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730
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731
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732
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733
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734
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735
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736
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737
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738
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739
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745
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746
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747
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748
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749
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765
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766
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768
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769
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770
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772
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774
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776
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777
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778
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779
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783
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784
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785
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786
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787
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788
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789
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790
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791
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793
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794
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795
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796
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797
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798
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799
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800
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801
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802
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803
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804
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805
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806
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807
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808
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810
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813
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814
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815
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816
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817
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827
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833
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834
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835
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836
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837
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838
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839
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840
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841
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843
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844
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845
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846
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847
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848
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849
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850
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851
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852
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853
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854
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855
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856
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857
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858
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859
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860
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861
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862
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863
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864
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865
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866
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867
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868
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869
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870
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871
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872
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873
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874
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875
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876
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877
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878
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879
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880
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881
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882
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883
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884
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885
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886
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887
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888
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889
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890
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891
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892
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893
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894
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895
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896
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897
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898
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899
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900
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901
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902
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903
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904
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905
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906
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907
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908
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909
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912
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913
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914
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915
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916
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917
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918
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919
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921
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923
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926
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927
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928
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929
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933
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934
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935
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936
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944
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973
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974
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975
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976
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977
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981
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983
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984
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985
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986
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987
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988
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992
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993
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994
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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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1002
+ 100.0 2.74 3.77 2.08
atlas_1000_analysis/1g38_A/1g38_A_RMSF.tsv ADDED
@@ -0,0 +1,394 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ V 2.54 2.53 1.72
3
+ E 1.46 1.58 1.17
4
+ T 0.93 1.1 0.86
5
+ P 0.96 1.16 0.99
6
+ P 0.97 1.16 1.04
7
+ E 0.9 1.08 0.98
8
+ V 0.72 0.87 0.78
9
+ V 0.69 0.82 0.72
10
+ D 0.75 0.89 0.82
11
+ F 0.66 0.78 0.72
12
+ M 0.56 0.64 0.58
13
+ V 0.66 0.74 0.68
14
+ S 0.78 0.88 0.82
15
+ L 0.7 0.72 0.74
16
+ A 0.68 0.71 0.7
17
+ E 0.83 0.86 0.87
18
+ A 0.91 0.94 0.9
19
+ P 1.11 1.15 1.09
20
+ R 1.25 1.32 1.19
21
+ G 1.31 1.38 1.14
22
+ G 1.03 1.09 0.94
23
+ R 0.89 0.92 0.78
24
+ V 0.73 0.8 0.64
25
+ L 0.65 0.72 0.55
26
+ E 0.62 0.72 0.52
27
+ P 0.71 0.81 0.61
28
+ A 0.87 1.03 0.75
29
+ C 0.84 1.0 0.72
30
+ A 0.99 1.19 0.88
31
+ H 1.05 1.26 0.93
32
+ G 0.88 1.02 0.78
33
+ P 0.86 1.0 0.78
34
+ F 0.72 0.81 0.64
35
+ L 0.77 0.88 0.69
36
+ R 0.9 1.04 0.84
37
+ A 0.89 0.98 0.83
38
+ F 0.8 0.9 0.78
39
+ R 0.98 1.09 0.92
40
+ E 1.16 1.23 1.06
41
+ A 1.14 1.15 1.08
42
+ H 1.68 1.21 1.12
43
+ G 1.69 1.4 1.25
44
+ T 1.5 1.6 1.28
45
+ G 1.38 1.52 1.26
46
+ Y 1.08 1.18 1.0
47
+ R 1.02 1.14 0.92
48
+ F 0.9 1.02 0.78
49
+ V 0.81 0.96 0.72
50
+ G 0.81 0.94 0.7
51
+ V 0.83 0.96 0.73
52
+ E 1.0 1.12 0.87
53
+ I 1.25 1.38 1.2
54
+ D 1.39 1.54 1.32
55
+ P 1.51 1.66 1.43
56
+ K 1.47 1.8 1.49
57
+ A 1.3 1.52 1.2
58
+ L 1.24 1.39 1.1
59
+ D 1.37 1.5 1.17
60
+ L 1.17 1.37 1.01
61
+ P 1.35 1.53 1.17
62
+ P 1.42 1.63 1.27
63
+ W 1.23 1.39 1.11
64
+ A 1.07 1.21 0.93
65
+ E 1.06 1.21 0.93
66
+ G 1.06 1.2 0.94
67
+ I 1.05 1.2 0.96
68
+ L 1.13 1.31 1.08
69
+ A 1.08 1.24 1.08
70
+ D 1.06 1.2 1.02
71
+ F 0.88 0.95 0.8
72
+ L 0.92 0.99 0.86
73
+ L 1.1 1.17 1.03
74
+ W 1.0 1.07 0.92
75
+ E 1.16 1.21 1.1
76
+ P 1.4 1.31 1.15
77
+ G 1.75 1.63 1.59
78
+ E 1.39 1.5 1.27
79
+ A 1.02 1.08 0.99
80
+ F 0.81 0.8 0.71
81
+ D 0.79 0.8 0.7
82
+ L 0.62 0.66 0.56
83
+ I 0.53 0.56 0.46
84
+ L 0.49 0.55 0.46
85
+ G 0.57 0.66 0.54
86
+ N 0.59 0.72 0.57
87
+ P 0.68 0.79 0.73
88
+ P 0.83 1.01 0.83
89
+ Y 0.87 1.1 1.1
90
+ G 1.08 1.2 1.1
91
+ I 1.17 1.38 1.28
92
+ V 1.28 1.54 1.45
93
+ G 1.77 2.16 2.09
94
+ E 2.19 2.52 3.12
95
+ A 2.49 2.61 4.25
96
+ S 2.56 2.96 3.91
97
+ K 2.22 2.53 3.7
98
+ Y 1.81 2.08 3.4
99
+ P 1.74 2.15 3.4
100
+ I 1.44 1.91 2.65
101
+ H 1.97 2.26 2.45
102
+ V 1.87 1.9 2.09
103
+ F 1.87 2.03 2.22
104
+ K 2.01 2.1 2.25
105
+ A 1.86 1.94 2.13
106
+ V 1.58 1.67 1.75
107
+ K 1.59 1.66 1.7
108
+ D 1.74 1.78 1.83
109
+ L 1.54 1.59 1.59
110
+ Y 1.29 1.35 1.28
111
+ K 1.48 1.52 1.47
112
+ K 1.57 1.61 1.58
113
+ A 1.3 1.35 1.26
114
+ F 1.05 1.1 0.98
115
+ S 1.07 1.12 1.01
116
+ T 0.99 1.05 0.91
117
+ W 1.07 1.17 1.06
118
+ K 1.26 1.39 1.18
119
+ G 1.55 1.69 1.55
120
+ K 1.46 1.68 1.4
121
+ Y 1.16 1.32 1.18
122
+ N 1.02 1.09 0.92
123
+ L 0.91 0.97 0.8
124
+ Y 0.74 0.82 0.68
125
+ G 0.78 0.84 0.74
126
+ A 0.83 0.89 0.75
127
+ F 0.71 0.74 0.64
128
+ L 0.67 0.66 0.63
129
+ E 0.75 0.76 0.68
130
+ K 0.75 0.77 0.67
131
+ A 0.66 0.65 0.59
132
+ V 0.72 0.69 0.66
133
+ R 0.87 0.86 0.79
134
+ L 0.85 0.83 0.75
135
+ L 0.74 0.74 0.66
136
+ K 0.9 0.88 0.8
137
+ P 1.01 0.99 0.92
138
+ G 0.95 0.96 0.88
139
+ G 0.76 0.78 0.7
140
+ V 0.6 0.62 0.59
141
+ L 0.47 0.48 0.48
142
+ V 0.42 0.46 0.43
143
+ F 0.45 0.52 0.45
144
+ V 0.5 0.62 0.51
145
+ V 0.58 0.73 0.59
146
+ P 0.71 0.9 0.7
147
+ A 0.73 0.91 0.72
148
+ T 0.88 1.06 0.82
149
+ W 0.78 0.93 0.78
150
+ L 0.76 0.88 0.72
151
+ V 0.85 1.03 0.78
152
+ L 1.0 1.18 0.85
153
+ E 1.12 1.33 1.0
154
+ D 1.12 1.33 1.05
155
+ F 0.91 1.06 0.85
156
+ A 0.98 1.13 0.92
157
+ L 0.96 1.07 0.89
158
+ L 0.82 0.89 0.75
159
+ R 0.78 0.85 0.74
160
+ E 0.88 0.95 0.82
161
+ F 0.84 0.89 0.77
162
+ L 0.74 0.78 0.7
163
+ A 0.79 0.83 0.74
164
+ R 0.98 0.99 0.84
165
+ E 0.84 0.85 0.78
166
+ G 0.75 0.76 0.72
167
+ K 0.66 0.67 0.66
168
+ T 0.57 0.59 0.59
169
+ S 0.51 0.55 0.55
170
+ V 0.5 0.54 0.53
171
+ Y 0.49 0.58 0.54
172
+ Y 0.58 0.71 0.61
173
+ L 0.72 0.85 0.73
174
+ G 0.86 1.03 0.87
175
+ E 0.94 1.14 1.0
176
+ V 0.94 1.23 1.04
177
+ F 1.09 1.51 1.15
178
+ P 1.46 2.0 1.47
179
+ Q 1.8 2.3 1.68
180
+ K 1.5 1.86 1.38
181
+ K 1.42 1.7 1.31
182
+ V 1.24 1.45 1.08
183
+ S 0.87 1.07 0.87
184
+ A 0.76 0.9 0.74
185
+ V 0.58 0.72 0.58
186
+ V 0.48 0.57 0.52
187
+ I 0.48 0.53 0.54
188
+ R 0.46 0.48 0.52
189
+ F 0.5 0.5 0.52
190
+ Q 0.67 0.65 0.65
191
+ K 0.78 0.79 0.77
192
+ S 1.21 1.3 1.32
193
+ G 1.04 1.11 1.08
194
+ K 0.85 0.88 0.85
195
+ G 0.79 0.83 0.8
196
+ L 0.64 0.65 0.64
197
+ S 0.59 0.65 0.62
198
+ L 0.58 0.64 0.58
199
+ W 0.55 0.64 0.58
200
+ D 0.64 0.79 0.67
201
+ T 0.88 1.08 0.94
202
+ Q 1.31 1.43 1.48
203
+ E 2.47 2.07 2.42
204
+ S 2.51 2.0 2.5
205
+ E 3.28 2.88 3.4
206
+ S 2.65 2.72 3.22
207
+ G 1.73 1.79 1.9
208
+ F 0.99 1.5 1.13
209
+ T 0.87 1.15 1.03
210
+ P 0.74 0.92 0.82
211
+ I 0.74 0.89 0.78
212
+ L 0.68 0.78 0.72
213
+ W 0.7 0.79 0.69
214
+ A 0.77 0.86 0.81
215
+ E 0.78 0.83 0.84
216
+ Y 0.84 0.82 0.87
217
+ P 0.95 0.96 1.0
218
+ H 1.06 1.14 1.1
219
+ W 0.87 0.96 0.89
220
+ E 1.0 1.09 0.97
221
+ G 0.88 0.96 0.87
222
+ E 0.95 1.04 0.9
223
+ I 0.91 1.02 0.87
224
+ I 0.81 0.87 0.77
225
+ R 0.85 0.88 0.79
226
+ F 0.84 0.9 0.77
227
+ E 0.82 0.93 0.79
228
+ T 0.9 1.03 0.92
229
+ E 0.94 1.06 0.99
230
+ E 0.9 1.0 0.96
231
+ T 0.73 0.84 0.75
232
+ R 0.76 0.9 0.8
233
+ K 0.82 0.96 0.9
234
+ L 0.71 0.83 0.8
235
+ E 0.69 0.8 0.76
236
+ I 0.86 0.98 0.95
237
+ S 0.88 1.01 0.97
238
+ G 0.79 1.03 0.9
239
+ M 0.83 0.89 0.85
240
+ P 0.77 0.78 0.76
241
+ L 0.66 0.65 0.64
242
+ G 0.81 0.82 0.79
243
+ D 0.91 0.92 0.88
244
+ L 0.8 0.83 0.78
245
+ F 0.81 0.78 0.73
246
+ H 0.97 0.9 0.84
247
+ I 0.97 0.91 0.81
248
+ R 1.14 1.06 0.87
249
+ F 1.31 1.2 0.93
250
+ A 1.19 1.14 0.93
251
+ A 1.47 1.29 1.14
252
+ R 1.63 1.5 1.4
253
+ S 1.58 1.71 1.55
254
+ P 1.91 1.95 1.76
255
+ E 1.82 1.74 1.56
256
+ F 1.6 1.7 1.47
257
+ K 1.9 2.07 1.84
258
+ K 2.22 2.21 2.02
259
+ H 2.04 2.02 1.8
260
+ P 2.22 2.19 2.03
261
+ A 2.08 2.07 1.88
262
+ V 1.77 1.84 1.6
263
+ R 1.76 1.95 1.64
264
+ K 1.78 2.02 1.72
265
+ E 1.88 2.19 1.83
266
+ P 1.89 2.19 1.77
267
+ G 2.22 2.44 1.99
268
+ P 2.42 2.61 2.14
269
+ G 2.24 2.45 2.04
270
+ L 1.72 1.93 1.58
271
+ V 1.44 1.71 1.36
272
+ P 1.25 1.54 1.24
273
+ V 1.1 1.35 1.1
274
+ L 0.92 1.19 0.96
275
+ T 0.96 1.2 0.96
276
+ G 0.97 1.16 0.96
277
+ R 1.06 1.27 1.08
278
+ N 0.89 1.14 0.93
279
+ L 0.74 0.94 0.78
280
+ K 0.82 0.98 0.87
281
+ P 0.82 0.96 0.9
282
+ G 0.8 0.93 0.86
283
+ W 0.82 0.97 0.84
284
+ V 0.81 1.02 0.86
285
+ D 1.01 1.26 1.02
286
+ Y 1.17 1.55 1.14
287
+ E 1.46 2.02 1.43
288
+ K 1.45 1.96 1.38
289
+ N 1.27 1.67 1.3
290
+ H 1.31 1.65 1.34
291
+ S 1.31 1.61 1.34
292
+ G 1.46 1.8 1.51
293
+ L 1.4 1.66 1.4
294
+ W 1.44 1.68 1.39
295
+ M 1.56 1.72 1.48
296
+ P 1.87 1.88 1.68
297
+ K 2.01 1.9 1.61
298
+ E 2.18 1.99 1.71
299
+ R 1.96 1.8 1.57
300
+ A 1.8 1.58 1.32
301
+ K 1.73 1.66 1.44
302
+ E 1.91 1.78 1.54
303
+ L 1.64 1.56 1.36
304
+ R 1.54 1.4 1.22
305
+ D 1.65 1.61 1.31
306
+ F 1.48 1.63 1.13
307
+ Y 1.3 1.37 1.04
308
+ A 1.35 1.71 1.08
309
+ T 1.27 1.24 1.06
310
+ P 1.14 1.05 0.95
311
+ H 0.92 0.87 0.75
312
+ L 0.66 0.7 0.59
313
+ V 0.62 0.72 0.57
314
+ V 0.62 0.71 0.58
315
+ A 0.71 0.82 0.66
316
+ H 0.89 1.0 0.79
317
+ T 1.14 1.22 1.02
318
+ K 1.25 1.26 1.7
319
+ G 1.52 1.62 1.41
320
+ T 0.98 1.22 2.3
321
+ R 0.83 0.92 1.18
322
+ V 0.68 0.73 0.8
323
+ V 0.65 0.74 0.68
324
+ A 0.58 0.69 0.62
325
+ A 0.6 0.71 0.6
326
+ W 0.67 0.76 0.63
327
+ D 0.8 0.88 0.74
328
+ E 1.4 1.21 1.3
329
+ R 1.15 1.2 1.1
330
+ A 1.37 1.26 1.32
331
+ Y 1.1 1.23 1.02
332
+ P 1.05 1.19 0.93
333
+ W 0.92 1.08 0.83
334
+ R 1.08 1.21 0.96
335
+ E 0.98 1.1 0.86
336
+ E 0.84 0.95 0.72
337
+ F 0.77 0.85 0.67
338
+ H 0.76 0.82 0.64
339
+ L 0.75 0.74 0.64
340
+ L 0.92 0.87 0.78
341
+ P 1.01 1.01 0.86
342
+ K 1.14 1.13 1.02
343
+ E 1.44 1.37 1.26
344
+ G 1.53 1.43 1.29
345
+ V 1.25 1.13 1.05
346
+ R 1.39 1.13 1.11
347
+ L 1.17 0.93 0.93
348
+ D 1.1 0.89 0.9
349
+ P 0.98 0.82 0.82
350
+ S 1.0 0.88 0.88
351
+ S 0.88 0.81 0.82
352
+ L 0.67 0.66 0.66
353
+ V 0.64 0.65 0.63
354
+ Q 0.71 0.7 0.72
355
+ W 0.6 0.62 0.65
356
+ L 0.55 0.58 0.58
357
+ N 0.63 0.67 0.68
358
+ S 0.7 0.71 0.73
359
+ E 0.8 0.82 0.82
360
+ A 0.76 0.8 0.79
361
+ M 0.62 0.66 0.63
362
+ Q 0.69 0.73 0.68
363
+ K 0.77 0.83 0.74
364
+ H 0.68 0.77 0.68
365
+ V 0.68 0.75 0.64
366
+ R 0.83 0.84 0.73
367
+ T 0.82 0.88 0.76
368
+ L 0.79 0.84 0.72
369
+ Y 0.85 0.86 0.75
370
+ R 0.94 0.93 0.79
371
+ D 1.18 1.17 0.82
372
+ F 1.33 1.35 0.81
373
+ V 1.08 1.14 0.86
374
+ P 1.08 1.04 1.04
375
+ H 1.02 1.06 0.96
376
+ L 0.97 0.9 0.86
377
+ T 1.08 1.06 0.79
378
+ L 1.1 1.12 0.86
379
+ R 1.11 1.17 0.89
380
+ M 0.96 0.93 0.79
381
+ L 0.79 0.75 0.68
382
+ E 0.78 0.8 0.73
383
+ R 0.7 0.8 0.73
384
+ L 0.64 0.67 0.66
385
+ P 0.63 0.69 0.69
386
+ V 0.63 0.7 0.69
387
+ R 0.84 1.01 0.91
388
+ R 1.06 1.13 1.01
389
+ E 1.48 1.11 1.07
390
+ Y 1.78 0.92 0.92
391
+ G 2.29 0.99 0.98
392
+ F 2.35 1.1 1.0
393
+ H 3.58 1.27 1.16
394
+ T 4.36 1.7 1.46
atlas_1000_analysis/1g38_A/1g38_A_contacts.tsv ADDED
@@ -0,0 +1,394 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ V 1 1 0 0 B:DA,606 A:NEA,500 - -
3
+ E 0 1 0 0 - A:NEA,500 - -
4
+ T 0 0 0 0 - - - -
5
+ P 0 0 0 0 - - - -
6
+ P 0 0 0 0 - - - -
7
+ E 0 0 0 0 - - - -
8
+ V 0 0 0 0 - - - -
9
+ V 0 0 0 0 - - - -
10
+ D 0 0 0 0 - - - -
11
+ F 0 0 0 0 - - - -
12
+ M 0 0 0 0 - - - -
13
+ V 0 0 0 0 - - - -
14
+ S 0 0 0 0 - - - -
15
+ L 0 0 0 0 - - - -
16
+ A 0 0 0 0 - - - -
17
+ E 0 0 0 0 - - - -
18
+ A 0 0 0 0 - - - -
19
+ P 0 0 0 0 - - - -
20
+ R 0 0 0 0 - - - -
21
+ G 0 0 0 0 - - - -
22
+ G 0 0 0 0 - - - -
23
+ R 0 0 0 0 - - - -
24
+ V 0 0 0 0 - - - -
25
+ L 0 0 0 0 - - - -
26
+ E 0 0 0 0 - - - -
27
+ P 0 0 0 0 - - - -
28
+ A 0 1 0 0 - A:NEA,500 - -
29
+ C 0 1 0 0 - A:NEA,500 - -
30
+ A 0 1 0 0 - A:NEA,500 - -
31
+ H 0 0 0 0 - - - -
32
+ G 0 0 0 0 - - - -
33
+ P 0 0 0 0 - - - -
34
+ F 0 0 0 0 - - - -
35
+ L 0 0 0 0 - - - -
36
+ R 0 0 0 0 - - - -
37
+ A 0 0 0 0 - - - -
38
+ F 0 0 0 0 - - - -
39
+ R 0 0 0 0 - - - -
40
+ E 0 0 0 0 - - - -
41
+ A 0 0 0 0 - - - -
42
+ H 0 0 0 0 - - - -
43
+ G 0 0 0 0 - - - -
44
+ T 0 0 0 0 - - - -
45
+ G 0 0 0 0 - - - -
46
+ Y 0 0 0 0 - - - -
47
+ R 0 0 0 0 - - - -
48
+ F 0 0 0 0 - - - -
49
+ V 0 0 0 0 - - - -
50
+ G 0 0 0 0 - - - -
51
+ V 0 1 0 0 - A:NEA,500 - -
52
+ E 0 1 0 0 - A:NEA,500 - -
53
+ I 0 1 0 0 - A:NEA,500 - -
54
+ D 0 1 0 0 - A:NEA,500 - -
55
+ P 0 0 0 0 - - - -
56
+ K 0 0 0 0 - - - -
57
+ A 0 1 0 0 - A:NEA,500 - -
58
+ L 0 0 0 0 - - - -
59
+ D 0 0 0 0 - - - -
60
+ L 0 0 0 0 - - - -
61
+ P 0 0 0 0 - - - -
62
+ P 0 0 0 0 - - - -
63
+ W 0 0 0 0 - - - -
64
+ A 0 0 0 0 - - - -
65
+ E 0 0 0 0 - - - -
66
+ G 0 0 0 0 - - - -
67
+ I 0 0 0 0 - - - -
68
+ L 0 0 0 0 - - - -
69
+ A 0 1 0 0 - A:NEA,500 - -
70
+ D 0 1 0 0 - A:NEA,500 - -
71
+ F 0 1 0 0 - A:NEA,500 - -
72
+ L 0 1 0 0 - A:NEA,500 - -
73
+ L 0 0 0 0 - - - -
74
+ W 0 0 0 0 - - - -
75
+ E 0 0 0 0 - - - -
76
+ P 0 0 0 0 - - - -
77
+ G 0 0 0 0 - - - -
78
+ E 0 0 0 0 - - - -
79
+ A 0 0 0 0 - - - -
80
+ F 0 0 0 0 - - - -
81
+ D 0 0 0 0 - - - -
82
+ L 0 0 0 0 - - - -
83
+ I 0 0 0 0 - - - -
84
+ L 0 0 0 0 - - - -
85
+ G 0 0 0 0 - - - -
86
+ N 1 1 0 0 B:DA,606 A:NEA,500 - -
87
+ P 1 1 0 0 B:DA,606 A:NEA,500 - -
88
+ P 1 1 0 0 B:DA,606 A:NEA,500 - -
89
+ Y 1 0 0 0 B:DA,606 - - -
90
+ G 2 0 0 0 B:DG,605;B:DA,606 - - -
91
+ I 1 0 0 0 B:DA,606 - - -
92
+ V 0 0 0 0 - - - -
93
+ G 2 0 0 0 C:6MA,708;C:DA,709 - - -
94
+ E 2 0 0 0 C:6MA,708;C:DA,709 - - -
95
+ A 0 0 0 0 - - - -
96
+ S 0 0 0 0 - - - -
97
+ K 1 0 0 0 C:6MA,708 - - -
98
+ Y 0 0 0 0 - - - -
99
+ P 0 0 0 0 - - - -
100
+ I 0 0 0 0 - - - -
101
+ H 0 0 0 0 - - - -
102
+ V 0 0 0 0 - - - -
103
+ F 0 0 0 0 - - - -
104
+ K 0 0 0 0 - - - -
105
+ A 0 0 0 0 - - - -
106
+ V 0 0 0 0 - - - -
107
+ K 0 0 0 0 - - - -
108
+ D 0 0 0 0 - - - -
109
+ L 0 0 0 0 - - - -
110
+ Y 0 0 0 0 - - - -
111
+ K 0 0 0 0 - - - -
112
+ K 0 0 0 0 - - - -
113
+ A 0 0 0 0 - - - -
114
+ F 0 0 0 0 - - - -
115
+ S 0 0 0 0 - - - -
116
+ T 0 0 0 0 - - - -
117
+ W 0 0 0 0 - - - -
118
+ K 0 0 0 0 - - - -
119
+ G 1 0 0 0 C:DC,710 - - -
120
+ K 2 0 0 0 C:DA,709;C:DC,710 - - -
121
+ Y 0 0 0 0 - - - -
122
+ N 0 0 0 0 - - - -
123
+ L 0 0 0 0 - - - -
124
+ Y 0 0 0 0 - - - -
125
+ G 0 0 0 0 - - - -
126
+ A 0 0 0 0 - - - -
127
+ F 0 0 0 0 - - - -
128
+ L 0 0 0 0 - - - -
129
+ E 0 0 0 0 - - - -
130
+ K 0 0 0 0 - - - -
131
+ A 0 0 0 0 - - - -
132
+ V 0 0 0 0 - - - -
133
+ R 0 0 0 0 - - - -
134
+ L 0 0 0 0 - - - -
135
+ L 0 0 0 0 - - - -
136
+ K 0 0 0 0 - - - -
137
+ P 0 0 0 0 - - - -
138
+ G 0 0 0 0 - - - -
139
+ G 0 0 0 0 - - - -
140
+ V 0 0 0 0 - - - -
141
+ L 0 0 0 0 - - - -
142
+ V 0 0 0 0 - - - -
143
+ F 0 0 0 0 - - - -
144
+ V 0 0 0 0 - - - -
145
+ V 0 0 0 0 - - - -
146
+ P 0 0 0 0 - - - -
147
+ A 0 0 0 0 - - - -
148
+ T 1 0 0 0 B:DG,605 - - -
149
+ W 0 0 0 0 - - - -
150
+ L 0 0 0 0 - - - -
151
+ V 0 0 0 0 - - - -
152
+ L 1 0 0 0 B:DC,604 - - -
153
+ E 2 0 0 0 B:DT,603;B:DC,604 - - -
154
+ D 2 0 0 0 B:DT,603;B:DC,604 - - -
155
+ F 0 0 0 0 - - - -
156
+ A 0 0 0 0 - - - -
157
+ L 0 0 0 0 - - - -
158
+ L 0 0 0 0 - - - -
159
+ R 0 0 0 0 - - - -
160
+ E 0 0 0 0 - - - -
161
+ F 0 0 0 0 - - - -
162
+ L 0 0 0 0 - - - -
163
+ A 0 0 0 0 - - - -
164
+ R 0 0 0 0 - - - -
165
+ E 0 0 0 0 - - - -
166
+ G 0 0 0 0 - - - -
167
+ K 0 0 0 0 - - - -
168
+ T 0 0 0 0 - - - -
169
+ S 0 0 0 0 - - - -
170
+ V 0 0 0 0 - - - -
171
+ Y 0 0 0 0 - - - -
172
+ Y 0 0 0 0 - - - -
173
+ L 0 0 0 0 - - - -
174
+ G 0 0 0 0 - - - -
175
+ E 0 0 0 0 - - - -
176
+ V 0 0 0 0 - - - -
177
+ F 0 0 0 0 - - - -
178
+ P 0 0 0 0 - - - -
179
+ Q 0 0 0 0 - - - -
180
+ K 2 0 0 0 B:DA,606;B:DT,607 - - -
181
+ K 2 0 0 0 B:DA,606;B:DT,607 - - -
182
+ V 2 0 0 0 B:DA,606;B:DT,607 - - -
183
+ S 0 0 0 0 - - - -
184
+ A 0 0 0 0 - - - -
185
+ V 0 0 0 0 - - - -
186
+ V 0 0 0 0 - - - -
187
+ I 0 0 0 0 - - - -
188
+ R 0 0 0 0 - - - -
189
+ F 0 0 0 0 - - - -
190
+ Q 0 0 0 0 - - - -
191
+ K 0 0 0 0 - - - -
192
+ S 0 0 0 0 - - - -
193
+ G 0 0 0 0 - - - -
194
+ K 0 0 0 0 - - - -
195
+ G 0 0 0 0 - - - -
196
+ L 0 0 0 0 - - - -
197
+ S 0 0 0 0 - - - -
198
+ L 0 0 0 0 - - - -
199
+ W 0 0 0 0 - - - -
200
+ D 0 0 0 0 - - - -
201
+ T 0 0 0 0 - - - -
202
+ Q 0 0 0 0 - - - -
203
+ E 0 0 0 0 - - - -
204
+ S 0 0 0 0 - - - -
205
+ E 0 0 0 0 - - - -
206
+ S 0 0 0 0 - - - -
207
+ G 0 0 0 0 - - - -
208
+ F 0 0 0 0 - - - -
209
+ T 0 0 0 0 - - - -
210
+ P 0 0 0 0 - - - -
211
+ I 1 0 0 0 D:GLU,317 - - -
212
+ L 1 0 0 0 D:GLU,317 - - -
213
+ W 1 0 0 0 D:GLY,288 - - -
214
+ A 2 0 0 0 D:PRO,287;D:GLY,288 - - -
215
+ E 1 0 0 0 D:PRO,287 - - -
216
+ Y 0 0 0 0 - - - -
217
+ P 0 0 0 0 - - - -
218
+ H 0 0 0 0 - - - -
219
+ W 0 0 0 0 - - - -
220
+ E 0 0 0 0 - - - -
221
+ G 0 0 0 0 - - - -
222
+ E 0 0 0 0 - - - -
223
+ I 0 0 0 0 - - - -
224
+ I 0 0 0 0 - - - -
225
+ R 0 0 0 0 - - - -
226
+ F 0 0 0 0 - - - -
227
+ E 1 0 0 0 D:PRO,287 - - -
228
+ T 1 0 0 0 D:PRO,287 - - -
229
+ E 1 0 0 0 D:PRO,287 - - -
230
+ E 0 0 0 0 - - - -
231
+ T 0 0 0 0 - - - -
232
+ R 0 0 0 0 - - - -
233
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234
+ L 0 0 0 0 - - - -
235
+ E 0 0 0 0 - - - -
236
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237
+ S 0 0 0 0 - - - -
238
+ G 0 0 0 0 - - - -
239
+ M 0 0 0 0 - - - -
240
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241
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242
+ G 0 0 0 0 - - - -
243
+ D 0 0 0 0 - - - -
244
+ L 0 0 0 0 - - - -
245
+ F 0 0 0 0 - - - -
246
+ H 0 0 0 0 - - - -
247
+ I 0 0 0 0 - - - -
248
+ R 2 0 0 0 B:DG,601;B:DT,602 - - -
249
+ F 1 0 0 0 B:DT,602 - - -
250
+ A 1 0 0 0 B:DT,602 - - -
251
+ A 1 0 0 0 B:DT,602 - - -
252
+ R 4 0 0 0 B:DT,602;B:DT,603;C:DG,707;C:6MA,708 - - -
253
+ S 2 0 0 0 C:DC,706;C:DG,707 - - -
254
+ P 1 0 0 0 C:DG,707 - - -
255
+ E 0 0 0 0 - - - -
256
+ F 0 0 0 0 - - - -
257
+ K 0 0 0 0 - - - -
258
+ K 0 0 0 0 - - - -
259
+ H 0 0 0 0 - - - -
260
+ P 0 0 0 0 - - - -
261
+ A 0 0 0 0 - - - -
262
+ V 0 0 0 0 - - - -
263
+ R 0 0 0 0 - - - -
264
+ K 0 0 0 0 - - - -
265
+ E 0 0 0 0 - - - -
266
+ P 0 0 0 0 - - - -
267
+ G 0 0 0 0 - - - -
268
+ P 0 0 0 0 - - - -
269
+ G 0 0 0 0 - - - -
270
+ L 0 0 0 0 - - - -
271
+ V 0 0 0 0 - - - -
272
+ P 0 0 0 0 - - - -
273
+ V 0 0 0 0 - - - -
274
+ L 0 0 0 0 - - - -
275
+ T 1 0 0 0 C:DT,705 - - -
276
+ G 2 0 0 0 C:DA,704;C:DT,705 - - -
277
+ R 3 0 0 0 C:DC,703;C:DA,704;C:DT,705 - - -
278
+ N 0 0 0 0 - - - -
279
+ L 0 0 0 0 - - - -
280
+ K 0 0 0 0 - - - -
281
+ P 0 0 0 0 - - - -
282
+ G 0 0 0 0 - - - -
283
+ W 0 0 0 0 - - - -
284
+ V 0 0 0 0 - - - -
285
+ D 0 0 0 0 - - - -
286
+ Y 0 0 0 0 - - - -
287
+ E 0 0 0 0 - - - -
288
+ K 0 0 0 0 - - - -
289
+ N 0 0 0 0 - - - -
290
+ H 0 0 0 0 - - - -
291
+ S 0 0 0 0 - - - -
292
+ G 0 0 0 0 - - - -
293
+ L 0 0 0 0 - - - -
294
+ W 0 0 0 0 - - - -
295
+ M 0 0 0 0 - - - -
296
+ P 0 0 0 0 - - - -
297
+ K 0 0 0 0 - - - -
298
+ E 0 0 0 0 - - - -
299
+ R 0 0 0 0 - - - -
300
+ A 0 0 0 0 - - - -
301
+ K 0 0 0 0 - - - -
302
+ E 0 0 0 0 - - - -
303
+ L 0 0 0 0 - - - -
304
+ R 0 0 0 0 - - - -
305
+ D 0 0 0 0 - - - -
306
+ F 0 0 0 0 - - - -
307
+ Y 0 0 0 0 - - - -
308
+ A 0 0 0 0 - - - -
309
+ T 0 0 0 0 - - - -
310
+ P 0 0 0 0 - - - -
311
+ H 0 0 0 0 - - - -
312
+ L 0 0 0 0 - - - -
313
+ V 0 0 0 0 - - - -
314
+ V 0 0 0 0 - - - -
315
+ A 0 0 0 0 - - - -
316
+ H 0 0 0 0 - - - -
317
+ T 2 0 0 0 C:DA,704;C:DT,705 - - -
318
+ K 2 0 0 0 C:DC,703;C:DA,704 - - -
319
+ G 1 0 0 0 C:DA,704 - - -
320
+ T 0 0 0 0 - - - -
321
+ R 0 0 0 0 - - - -
322
+ V 0 0 0 0 - - - -
323
+ V 0 0 0 0 - - - -
324
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325
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326
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330
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331
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332
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333
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334
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335
+ E 1 0 0 0 C:DT,705 - - -
336
+ E 0 0 0 0 - - - -
337
+ F 0 0 0 0 - - - -
338
+ H 0 0 0 0 - - - -
339
+ L 0 0 0 0 - - - -
340
+ L 0 0 0 0 - - - -
341
+ P 0 0 0 0 - - - -
342
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343
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344
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345
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346
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347
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348
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349
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350
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351
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352
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353
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354
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355
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356
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357
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358
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359
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360
+ A 0 0 0 0 - - - -
361
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362
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363
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364
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365
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366
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367
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368
+ L 0 0 0 0 - - - -
369
+ Y 0 0 0 0 - - - -
370
+ R 0 0 0 0 - - - -
371
+ D 0 0 0 0 - - - -
372
+ F 0 0 0 0 - - - -
373
+ V 2 0 0 0 B:DG,605;B:DT,607 - - -
374
+ P 3 0 0 0 B:DT,607;C:DA,704;C:DT,705 - - -
375
+ H 0 0 0 0 - - - -
376
+ L 0 0 0 0 - - - -
377
+ T 0 0 0 0 - - - -
378
+ L 1 0 0 0 B:DT,603 - - -
379
+ R 0 0 0 0 - - - -
380
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381
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382
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383
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384
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385
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386
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387
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388
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389
+ E 0 0 0 0 - - - -
390
+ Y 0 0 0 0 - - - -
391
+ G 0 0 0 0 - - - -
392
+ F 0 0 0 0 - - - -
393
+ H 0 0 0 0 - - - -
394
+ T 0 0 0 0 - - - -
atlas_1000_analysis/1g38_A/1g38_A_corresp.tsv ADDED
@@ -0,0 +1,394 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ V V 21 1 1 0 0 0 0 0
3
+ E E 22 2 2 0 0 0 0 0
4
+ T T 23 3 3 0 0 0 0 0
5
+ P P 24 4 4 0 0 0 0 0
6
+ P P 25 5 5 0 0 0 0 0
7
+ E E 26 6 6 0 0 0 0 0
8
+ V V 27 7 7 0 0 0 0 0
9
+ V V 28 8 8 0 0 0 0 0
10
+ D D 29 9 9 0 0 0 0 0
11
+ F F 30 10 10 0 0 0 0 0
12
+ M M 31 11 11 0 0 0 0 0
13
+ V V 32 12 12 0 0 0 0 0
14
+ S S 33 13 13 0 0 0 0 0
15
+ L L 34 14 14 0 0 0 0 0
16
+ A A 35 15 15 0 0 0 0 0
17
+ E E 36 16 16 0 0 0 0 0
18
+ A A 37 17 17 0 0 0 0 0
19
+ P P 38 18 18 0 0 0 0 0
20
+ R R 39 19 19 0 0 0 0 0
21
+ G G 40 20 20 0 0 0 0 0
22
+ G G 41 21 21 0 0 0 0 0
23
+ R R 42 22 22 0 0 0 0 0
24
+ V V 43 23 23 0 0 0 0 0
25
+ L L 44 24 24 0 0 0 0 0
26
+ E E 45 25 25 0 0 0 0 0
27
+ P P 46 26 26 0 0 0 0 0
28
+ A A 47 27 27 0 0 0 0 0
29
+ C C 48 28 28 0 0 0 0 0
30
+ A A 49 29 29 0 0 0 0 0
31
+ H H 50 30 30 0 0 0 0 0
32
+ G G 51 31 31 0 0 0 0 0
33
+ P P 52 32 32 0 0 0 0 0
34
+ F F 53 33 33 0 0 0 0 0
35
+ L L 54 34 34 0 0 0 0 0
36
+ R R 55 35 35 0 0 0 0 0
37
+ A A 56 36 36 0 0 0 0 0
38
+ F F 57 37 37 0 0 0 0 0
39
+ R R 58 38 38 0 0 0 0 0
40
+ E E 59 39 39 0 0 0 0 0
41
+ A A 60 40 40 0 0 0 0 0
42
+ H H 61 41 41 0 0 0 0 0
43
+ G G 62 42 42 0 0 0 0 0
44
+ T T 63 43 43 0 0 0 0 0
45
+ G G 64 44 44 0 0 0 0 0
46
+ Y Y 65 45 45 0 0 0 0 0
47
+ R R 66 46 46 0 0 0 0 0
48
+ F F 67 47 47 0 0 0 0 0
49
+ V V 68 48 48 0 0 0 0 0
50
+ G G 69 49 49 0 0 0 0 0
51
+ V V 70 50 50 0 0 0 0 0
52
+ E E 71 51 51 0 0 0 0 0
53
+ I I 72 52 52 0 0 0 0 0
54
+ D D 73 53 53 0 0 0 0 0
55
+ P P 74 54 54 0 0 0 0 0
56
+ K K 75 55 55 0 0 0 0 0
57
+ A A 76 56 56 0 0 0 0 0
58
+ L L 77 57 57 0 0 0 0 0
59
+ D D 78 58 58 0 0 0 0 0
60
+ L L 79 59 59 0 0 0 0 0
61
+ P P 80 60 60 0 0 0 0 0
62
+ P P 81 61 61 0 0 0 0 0
63
+ W W 82 62 62 0 0 0 0 0
64
+ A A 83 63 63 0 0 0 0 0
65
+ E E 84 64 64 0 0 0 0 0
66
+ G G 85 65 65 0 0 0 0 0
67
+ I I 86 66 66 0 0 0 0 0
68
+ L L 87 67 67 0 0 0 0 0
69
+ A A 88 68 68 0 0 0 0 0
70
+ D D 89 69 69 0 0 0 0 0
71
+ F F 90 70 70 0 0 0 0 0
72
+ L L 91 71 71 0 0 0 0 0
73
+ L L 92 72 72 0 0 0 0 0
74
+ W W 93 73 73 0 0 0 0 0
75
+ E E 94 74 74 0 0 0 0 0
76
+ P P 95 75 75 0 0 0 0 0
77
+ G G 96 76 76 0 0 0 0 0
78
+ E E 97 77 77 0 0 0 0 0
79
+ A A 98 78 78 0 0 0 0 0
80
+ F F 99 79 79 0 0 0 0 0
81
+ D D 100 80 80 0 0 0 0 0
82
+ L L 101 81 81 0 0 0 0 0
83
+ I I 102 82 82 0 0 0 0 0
84
+ L L 103 83 83 0 0 0 0 0
85
+ G G 104 84 84 0 0 0 0 0
86
+ N N 105 85 85 0 0 0 0 0
87
+ P P 106 86 86 0 0 0 0 0
88
+ P P 107 87 87 0 0 0 0 0
89
+ Y Y 108 88 88 0 0 0 0 0
90
+ G G 109 89 89 0 0 0 0 0
91
+ I I 110 90 90 0 0 0 0 0
92
+ V V 111 91 91 0 0 0 0 0
93
+ G G 112 92 92 0 0 0 0 0
94
+ E E 113 93 93 0 0 0 0 0
95
+ A A 114 94 94 0 0 0 0 0
96
+ S S 115 95 95 0 0 0 0 0
97
+ K K 116 96 96 0 0 0 0 0
98
+ Y Y 117 97 97 0 0 0 0 0
99
+ P P 118 98 98 0 0 0 0 0
100
+ I I 119 99 99 0 0 0 0 0
101
+ H H 120 100 100 0 0 0 0 0
102
+ V V 121 101 101 0 0 0 0 0
103
+ F F 122 102 102 0 0 0 0 0
104
+ K K 123 103 103 0 0 0 0 0
105
+ A A 124 104 104 0 0 0 0 0
106
+ V V 125 105 105 0 0 0 0 0
107
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108
+ D D 127 107 107 0 0 0 0 0
109
+ L L 128 108 108 0 0 0 0 0
110
+ Y Y 129 109 109 0 0 0 0 0
111
+ K K 130 110 110 0 0 0 0 0
112
+ K K 131 111 111 0 0 0 0 0
113
+ A A 132 112 112 0 0 0 0 0
114
+ F F 133 113 113 0 0 0 0 0
115
+ S S 134 114 114 0 0 0 0 0
116
+ T T 135 115 115 0 0 0 0 0
117
+ W W 136 116 116 0 0 0 0 0
118
+ K K 137 117 117 0 0 0 0 0
119
+ G G 138 118 118 0 0 0 0 0
120
+ K K 139 119 119 0 0 0 0 0
121
+ Y Y 140 120 120 0 0 0 0 0
122
+ N N 141 121 121 0 0 0 0 0
123
+ L L 142 122 122 0 0 0 0 0
124
+ Y Y 143 123 123 0 0 0 0 0
125
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126
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127
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128
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129
+ E E 148 128 128 0 0 0 0 0
130
+ K K 149 129 129 0 0 0 0 0
131
+ A A 150 130 130 0 0 0 0 0
132
+ V V 151 131 131 0 0 0 0 0
133
+ R R 152 132 132 0 0 0 0 0
134
+ L L 153 133 133 0 0 0 0 0
135
+ L L 154 134 134 0 0 0 0 0
136
+ K K 155 135 135 0 0 0 0 0
137
+ P P 156 136 136 0 0 0 0 0
138
+ G G 157 137 137 0 0 0 0 0
139
+ G G 158 138 138 0 0 0 0 0
140
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141
+ L L 160 140 140 0 0 0 0 0
142
+ V V 161 141 141 0 0 0 0 0
143
+ F F 162 142 142 0 0 0 0 0
144
+ V V 163 143 143 0 0 0 0 0
145
+ V V 164 144 144 0 0 0 0 0
146
+ P P 165 145 145 0 0 0 0 0
147
+ A A 166 146 146 0 0 0 0 0
148
+ T T 167 147 147 0 0 0 0 0
149
+ W W 168 148 148 0 0 0 0 0
150
+ L L 169 149 149 0 0 0 0 0
151
+ V V 170 150 150 0 0 0 0 0
152
+ L L 171 151 151 0 0 0 0 0
153
+ E E 172 152 152 0 0 0 0 0
154
+ D D 173 153 153 0 0 0 0 0
155
+ F F 174 154 154 0 0 0 0 0
156
+ A A 175 155 155 0 0 0 0 0
157
+ L L 176 156 156 0 0 0 0 0
158
+ L L 177 157 157 0 0 0 0 0
159
+ R R 178 158 158 0 0 0 0 0
160
+ E E 179 159 159 0 0 0 0 0
161
+ F F 180 160 160 0 0 0 0 0
162
+ L L 181 161 161 0 0 0 0 0
163
+ A A 182 162 162 0 0 0 0 0
164
+ R R 183 163 163 0 0 0 0 0
165
+ E E 184 164 164 0 0 0 0 0
166
+ G G 185 165 165 0 0 0 0 0
167
+ K K 186 166 166 0 0 0 0 0
168
+ T T 187 167 167 0 0 0 0 0
169
+ S S 188 168 168 0 0 0 0 0
170
+ V V 189 169 169 0 0 0 0 0
171
+ Y Y 190 170 170 0 0 0 0 0
172
+ Y Y 191 171 171 0 0 0 0 0
173
+ L L 192 172 172 0 0 0 0 0
174
+ G G 193 173 173 0 0 0 0 0
175
+ E E 194 174 174 0 0 0 0 0
176
+ V V 195 175 175 0 0 0 0 0
177
+ F F 196 176 176 0 0 0 0 0
178
+ P P 197 177 177 0 0 0 0 0
179
+ Q Q 198 178 178 0 0 0 0 0
180
+ K K 199 179 179 0 0 0 0 0
181
+ K K 200 180 180 0 0 0 0 0
182
+ V V 201 181 181 0 0 0 0 0
183
+ S S 202 182 182 0 0 0 0 0
184
+ A A 203 183 183 0 0 0 0 0
185
+ V V 204 184 184 0 0 0 0 0
186
+ V V 205 185 185 0 0 0 0 0
187
+ I I 206 186 186 0 0 0 0 0
188
+ R R 207 187 187 0 0 0 0 0
189
+ F F 208 188 188 0 0 0 0 0
190
+ Q Q 209 189 189 0 0 0 0 0
191
+ K K 210 190 190 0 0 0 0 0
192
+ S S 211 191 191 0 0 0 0 0
193
+ G G 212 192 192 0 0 0 0 0
194
+ K K 213 193 193 0 0 0 0 0
195
+ G G 214 194 194 0 0 0 0 0
196
+ L L 215 195 195 0 0 0 0 0
197
+ S S 216 196 196 0 0 0 0 0
198
+ L L 217 197 197 0 0 0 0 0
199
+ W W 218 198 198 0 0 0 0 0
200
+ D D 219 199 199 0 0 0 0 0
201
+ T T 220 200 200 0 0 0 0 0
202
+ Q Q 221 201 201 0 0 0 0 0
203
+ E E 222 202 202 0 0 0 0 0
204
+ S S 223 203 203 0 0 0 0 0
205
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206
+ S S 225 205 205 0 0 0 0 0
207
+ G G 226 206 206 0 0 0 0 0
208
+ F F 227 207 207 0 0 0 0 0
209
+ T T 228 208 208 0 0 0 0 0
210
+ P P 229 209 209 0 0 0 0 0
211
+ I I 230 210 210 0 0 0 0 0
212
+ L L 231 211 211 0 0 0 0 0
213
+ W W 232 212 212 0 0 0 0 0
214
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215
+ E E 234 214 214 0 0 0 0 0
216
+ Y Y 235 215 215 0 0 0 0 0
217
+ P P 236 216 216 0 0 0 0 0
218
+ H H 237 217 217 0 0 0 0 0
219
+ W W 238 218 218 0 0 0 0 0
220
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221
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222
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223
+ I I 242 222 222 0 0 0 0 0
224
+ I I 243 223 223 0 0 0 0 0
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
+ I I 255 235 235 0 0 0 0 0
237
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238
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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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247
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248
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249
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250
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251
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252
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253
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254
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255
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256
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257
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258
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259
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260
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261
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262
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263
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264
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265
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266
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267
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268
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269
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270
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271
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272
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273
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274
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275
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276
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277
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278
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279
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280
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281
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282
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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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306
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308
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309
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310
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311
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atlas_1000_analysis/1g38_A/1g38_A_gyrate.tsv ADDED
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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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50
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51
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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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238
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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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247
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248
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249
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250
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251
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252
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253
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254
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255
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256
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257
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258
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259
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260
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261
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262
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263
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264
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265
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266
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267
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268
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269
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270
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271
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272
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273
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274
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275
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276
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277
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278
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279
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280
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281
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282
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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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306
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307
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308
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309
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310
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311
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312
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313
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314
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315
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316
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317
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318
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319
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320
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321
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322
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323
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324
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atlas_1000_analysis/1g38_A/1g38_A_pLDDT.tsv ADDED
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1
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+ M 98.62
362
+ Q 98.64
363
+ K 98.66
364
+ H 98.72
365
+ V 98.53
366
+ R 98.43
367
+ T 98.5
368
+ L 98.69
369
+ Y 98.64
370
+ R 98.27
371
+ D 98.04
372
+ F 98.23
373
+ V 97.59
374
+ P 96.94
375
+ H 96.57
376
+ L 98.22
377
+ T 98.24
378
+ L 97.84
379
+ R 97.61
380
+ M 98.6
381
+ L 98.64
382
+ E 98.33
383
+ R 98.45
384
+ L 98.52
385
+ P 97.88
386
+ V 96.71
387
+ R 90.44
388
+ R 85.51
389
+ E 84.26
390
+ Y 82.27
391
+ G 75.74
392
+ F 83.89
393
+ H 78.0
394
+ T 68.53
atlas_1000_analysis/1g38_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/1g38_A/extract.done ADDED
@@ -0,0 +1 @@
 
 
1
+ ok
atlas_1000_analysis/1gqv_A/1gqv_A.pdb ADDED
The diff for this file is too large to render. See raw diff
 
atlas_1000_analysis/1gqv_A/1gqv_A_Bfactor.tsv ADDED
@@ -0,0 +1,136 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ 16.95
3
+ 12.29
4
+ 10.66
5
+ 6.97
6
+ 7.23
7
+ 6.64
8
+ 6.56
9
+ 6.32
10
+ 6.52
11
+ 6.42
12
+ 5.88
13
+ 5.71
14
+ 5.63
15
+ 5.32
16
+ 5.77
17
+ 6.07
18
+ 6.14
19
+ 7.33
20
+ 6.41
21
+ 5.92
22
+ 6.89
23
+ 6.19
24
+ 6.54
25
+ 5.59
26
+ 7.01
27
+ 7.0
28
+ 6.37
29
+ 6.15
30
+ 7.44
31
+ 6.69
32
+ 6.35
33
+ 7.27
34
+ 7.99
35
+ 8.61
36
+ 11.84
37
+ 11.65
38
+ 15.62
39
+ 13.61
40
+ 11.93
41
+ 10.42
42
+ 9.97
43
+ 7.15
44
+ 6.91
45
+ 6.71
46
+ 6.09
47
+ 8.1
48
+ 7.32
49
+ 7.88
50
+ 7.79
51
+ 7.39
52
+ 6.62
53
+ 5.74
54
+ 6.73
55
+ 7.73
56
+ 6.47
57
+ 5.68
58
+ 6.4
59
+ 6.73
60
+ 7.8
61
+ 9.31
62
+ 9.2
63
+ 7.26
64
+ 7.5
65
+ 13.06
66
+ 15.16
67
+ 16.67
68
+ 17.06
69
+ 11.65
70
+ 9.07
71
+ 7.97
72
+ 7.33
73
+ 6.26
74
+ 6.06
75
+ 7.3
76
+ 7.64
77
+ 13.22
78
+ 13.55
79
+ 12.12
80
+ 9.43
81
+ 9.58
82
+ 7.74
83
+ 8.21
84
+ 8.46
85
+ 6.69
86
+ 8.8
87
+ 9.83
88
+ 12.38
89
+ 17.67
90
+ 21.83
91
+ 22.63
92
+ 25.18
93
+ 27.76
94
+ 22.69
95
+ 16.72
96
+ 22.44
97
+ 24.18
98
+ 15.29
99
+ 11.59
100
+ 7.43
101
+ 7.83
102
+ 8.54
103
+ 8.74
104
+ 10.04
105
+ 11.05
106
+ 11.0
107
+ 9.95
108
+ 9.39
109
+ 7.9
110
+ 7.18
111
+ 6.24
112
+ 6.52
113
+ 5.96
114
+ 7.07
115
+ 7.52
116
+ 7.49
117
+ 11.11
118
+ 14.98
119
+ 16.21
120
+ 13.62
121
+ 9.85
122
+ 12.78
123
+ 11.0
124
+ 11.05
125
+ 7.98
126
+ 7.48
127
+ 6.27
128
+ 5.92
129
+ 5.84
130
+ 6.4
131
+ 7.46
132
+ 6.81
133
+ 8.73
134
+ 10.77
135
+ 10.49
136
+ 18.48
atlas_1000_analysis/1gqv_A/1gqv_A_Neq.tsv ADDED
@@ -0,0 +1,136 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ M 1.0 1.0 1.0
3
+ K 1.0 1.0 1.0
4
+ P 1.058 1.051 1.191
5
+ P 1.017 1.02 1.017
6
+ Q 1.841 1.864 1.9
7
+ F 1.052 1.071 1.053
8
+ T 1.0 1.0 1.0
9
+ W 1.0 1.0 1.0
10
+ A 1.0 1.0 1.0
11
+ Q 1.0 1.0 1.0
12
+ W 1.0 1.0 1.0
13
+ F 1.0 1.0 1.0
14
+ E 1.0 1.0 1.0
15
+ T 1.0 1.0 1.0
16
+ Q 1.0 1.0 1.0
17
+ H 1.0 1.0 1.0
18
+ I 3.3 3.243 3.231
19
+ N 1.688 1.864 1.733
20
+ M 2.363 1.828 2.547
21
+ T 1.47 1.031 2.354
22
+ S 1.525 1.202 1.975
23
+ Q 1.639 1.605 1.396
24
+ Q 1.613 1.708 1.468
25
+ C 1.075 1.076 1.06
26
+ T 1.0 1.0 1.001
27
+ N 1.0 1.0 1.0
28
+ A 1.0 1.0 1.0
29
+ M 1.0 1.0 1.0
30
+ Q 1.0 1.0 1.0
31
+ V 1.0 1.0 1.0
32
+ I 1.0 1.0 1.0
33
+ N 1.0 1.0 1.0
34
+ N 1.0 1.0 1.0
35
+ Y 1.0 1.0 1.0
36
+ Q 1.0 1.0 1.0
37
+ R 1.0 1.0 1.0
38
+ R 1.0 1.0 1.0
39
+ C 1.033 1.015 1.043
40
+ K 1.0 1.002 1.0
41
+ N 1.0 1.002 1.001
42
+ Q 1.663 1.853 1.641
43
+ N 1.0 1.002 1.001
44
+ T 1.0 1.001 1.0
45
+ F 1.0 1.0 1.0
46
+ L 1.959 1.909 1.963
47
+ L 1.799 1.825 1.762
48
+ T 1.001 1.012 1.003
49
+ T 1.0 1.0 1.0
50
+ F 1.0 1.0 1.0
51
+ A 1.0 1.0 1.0
52
+ N 1.0 1.0 1.0
53
+ V 1.0 1.0 1.0
54
+ V 1.0 1.0 1.0
55
+ N 1.0 1.0 1.0
56
+ V 1.0 1.031 1.0
57
+ C 1.0 1.028 1.0
58
+ G 1.938 2.015 2.048
59
+ N 1.142 1.118 1.13
60
+ P 1.001 1.0 1.0
61
+ N 1.001 1.0 1.0
62
+ M 1.0 1.0 1.001
63
+ T 1.0 1.001 1.003
64
+ C 1.002 1.0 1.7
65
+ P 1.007 1.003 1.773
66
+ S 1.792 1.829 2.878
67
+ N 1.624 1.65 2.957
68
+ K 1.524 1.423 1.398
69
+ T 1.645 1.533 1.568
70
+ R 1.591 1.428 2.611
71
+ K 2.002 1.86 3.108
72
+ N 1.033 1.008 2.204
73
+ C 1.165 1.016 1.035
74
+ H 1.051 1.013 1.911
75
+ H 1.222 1.193 1.176
76
+ S 1.989 2.156 1.972
77
+ G 1.185 1.178 1.055
78
+ S 1.006 1.007 1.003
79
+ Q 1.095 1.203 1.076
80
+ V 1.007 1.001 1.0
81
+ P 1.004 1.001 1.0
82
+ L 1.0 1.0 1.0
83
+ I 1.0 1.0 1.0
84
+ H 1.0 1.0 1.0
85
+ C 1.0 1.0 1.0
86
+ N 1.0 1.0 1.0
87
+ L 1.175 1.059 2.011
88
+ T 1.146 1.049 2.038
89
+ T 2.392 4.022 3.021
90
+ P 1.865 3.003 2.108
91
+ S 3.165 3.436 1.128
92
+ P 1.897 4.472 2.907
93
+ Q 1.31 2.081 4.836
94
+ N 1.683 3.787 4.955
95
+ I 1.97 1.618 5.625
96
+ S 1.059 1.095 4.298
97
+ N 2.863 3.571 5.981
98
+ C 1.101 1.036 2.11
99
+ R 1.001 1.115 1.607
100
+ Y 1.011 1.001 1.005
101
+ A 1.0 1.002 1.0
102
+ Q 1.0 1.0 1.0
103
+ T 1.0 1.003 1.006
104
+ P 1.0 1.004 1.003
105
+ A 1.003 1.002 1.0
106
+ N 1.002 1.004 1.003
107
+ M 1.0 1.0 1.0
108
+ F 1.002 1.002 1.0
109
+ Y 1.0 1.0 1.0
110
+ I 1.0 1.0 1.0
111
+ V 1.0 1.0 1.0
112
+ A 1.0 1.0 1.0
113
+ C 1.0 1.0 1.0
114
+ D 1.0 1.0 1.0
115
+ N 1.0 1.0 1.0
116
+ R 1.004 1.026 1.007
117
+ D 1.999 1.021 1.004
118
+ Q 2.0 1.023 1.006
119
+ R 3.269 1.0 1.0
120
+ R 5.065 3.743 3.612
121
+ D 1.775 1.384 1.536
122
+ P 1.685 1.771 1.833
123
+ P 1.163 1.114 1.136
124
+ Q 1.467 1.44 1.439
125
+ Y 1.645 1.593 1.741
126
+ P 1.146 1.145 1.136
127
+ V 2.108 2.117 2.06
128
+ V 1.0 1.0 1.0
129
+ P 1.0 1.0 1.0
130
+ V 1.0 1.0 1.0
131
+ H 1.007 1.007 1.007
132
+ L 1.477 1.265 1.999
133
+ D 1.507 1.294 1.839
134
+ R 1.995 1.06 1.451
135
+ I 1.0 1.0 1.0
136
+ I 1.0 1.0 1.0