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  1. .gitattributes +22 -0
  2. atlas_1000_analysis/1ab1_A/1ab1_A.pdb +646 -0
  3. atlas_1000_analysis/1ab1_A/1ab1_A_Bfactor.tsv +47 -0
  4. atlas_1000_analysis/1ab1_A/1ab1_A_Neq.tsv +47 -0
  5. atlas_1000_analysis/1ab1_A/1ab1_A_RMSD.tsv +1002 -0
  6. atlas_1000_analysis/1ab1_A/1ab1_A_RMSF.tsv +47 -0
  7. atlas_1000_analysis/1ab1_A/1ab1_A_contacts.tsv +47 -0
  8. atlas_1000_analysis/1ab1_A/1ab1_A_corresp.tsv +47 -0
  9. atlas_1000_analysis/1ab1_A/1ab1_A_gyrate.tsv +1001 -0
  10. atlas_1000_analysis/1ab1_A/1ab1_A_pLDDT.tsv +47 -0
  11. atlas_1000_analysis/1ab1_A/README.txt +40 -0
  12. atlas_1000_analysis/1ab1_A/extract.done +1 -0
  13. atlas_1000_analysis/1dzf_A/1dzf_A.pdb +0 -0
  14. atlas_1000_analysis/1dzf_A/1dzf_A_Bfactor.tsv +216 -0
  15. atlas_1000_analysis/1dzf_A/1dzf_A_Neq.tsv +216 -0
  16. atlas_1000_analysis/1dzf_A/1dzf_A_RMSD.tsv +1002 -0
  17. atlas_1000_analysis/1dzf_A/1dzf_A_RMSF.tsv +216 -0
  18. atlas_1000_analysis/1dzf_A/1dzf_A_contacts.tsv +216 -0
  19. atlas_1000_analysis/1dzf_A/1dzf_A_corresp.tsv +216 -0
  20. atlas_1000_analysis/1dzf_A/1dzf_A_gyrate.tsv +1001 -0
  21. atlas_1000_analysis/1dzf_A/1dzf_A_pLDDT.tsv +216 -0
  22. atlas_1000_analysis/1dzf_A/README.txt +40 -0
  23. atlas_1000_analysis/1dzf_A/extract.done +1 -0
  24. atlas_1000_analysis/1ifg_A/1ifg_A.pdb +0 -0
  25. atlas_1000_analysis/1ifg_A/1ifg_A_Bfactor.tsv +141 -0
  26. atlas_1000_analysis/1ifg_A/1ifg_A_Neq.tsv +141 -0
  27. atlas_1000_analysis/1ifg_A/1ifg_A_RMSD.tsv +1002 -0
  28. atlas_1000_analysis/1ifg_A/1ifg_A_RMSF.tsv +141 -0
  29. atlas_1000_analysis/1ifg_A/1ifg_A_contacts.tsv +141 -0
  30. atlas_1000_analysis/1ifg_A/1ifg_A_corresp.tsv +141 -0
  31. atlas_1000_analysis/1ifg_A/1ifg_A_gyrate.tsv +1001 -0
  32. atlas_1000_analysis/1ifg_A/1ifg_A_pLDDT.tsv +141 -0
  33. atlas_1000_analysis/1ifg_A/README.txt +40 -0
  34. atlas_1000_analysis/1ifg_A/extract.done +1 -0
  35. atlas_1000_analysis/1pcf_C/1pcf_C.pdb +1106 -0
  36. atlas_1000_analysis/1pcf_C/1pcf_C_Bfactor.tsv +67 -0
  37. atlas_1000_analysis/1pcf_C/1pcf_C_Neq.tsv +67 -0
  38. atlas_1000_analysis/1pcf_C/1pcf_C_RMSD.tsv +1002 -0
  39. atlas_1000_analysis/1pcf_C/1pcf_C_RMSF.tsv +67 -0
  40. atlas_1000_analysis/1pcf_C/1pcf_C_contacts.tsv +67 -0
  41. atlas_1000_analysis/1pcf_C/1pcf_C_corresp.tsv +67 -0
  42. atlas_1000_analysis/1pcf_C/1pcf_C_gyrate.tsv +1001 -0
  43. atlas_1000_analysis/1pcf_C/1pcf_C_pLDDT.tsv +67 -0
  44. atlas_1000_analysis/1pcf_C/README.txt +40 -0
  45. atlas_1000_analysis/1pcf_C/extract.done +1 -0
  46. atlas_1000_analysis/1qau_A/1qau_A.pdb +0 -0
  47. atlas_1000_analysis/1qau_A/1qau_A_Bfactor.tsv +113 -0
  48. atlas_1000_analysis/1qau_A/1qau_A_Neq.tsv +113 -0
  49. atlas_1000_analysis/1qau_A/1qau_A_RMSD.tsv +1002 -0
  50. atlas_1000_analysis/1qau_A/1qau_A_RMSF.tsv +113 -0
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atlas_1000_analysis/1ab1_A/1ab1_A.pdb ADDED
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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 48.261 42.618 47.340 90.00 90.00 90.00 P 1 1
5
+ MODEL 1
6
+ ATOM 1 N THR 1 31.980 25.550 20.310 1.00 0.00 N
7
+ ATOM 2 H1 THR 1 31.094 25.692 19.786 1.00 0.00 H
8
+ ATOM 3 H2 THR 1 32.060 26.376 20.938 1.00 0.00 H
9
+ ATOM 4 H3 THR 1 32.838 25.700 19.742 1.00 0.00 H
10
+ ATOM 5 CA THR 1 31.950 24.240 21.150 1.00 0.00 C
11
+ ATOM 6 HA THR 1 31.820 23.458 20.418 1.00 0.00 H
12
+ ATOM 7 CB THR 1 33.260 23.860 21.830 1.00 0.00 C
13
+ ATOM 8 HB THR 1 33.780 24.788 22.150 1.00 0.00 H
14
+ ATOM 9 OG1 THR 1 34.050 23.100 20.900 1.00 0.00 O
15
+ ATOM 10 HG1 THR 1 34.960 23.050 21.200 1.00 0.00 H
16
+ ATOM 11 CG2 THR 1 33.110 23.020 23.080 1.00 0.00 C
17
+ ATOM 12 1HG2 THR 1 32.490 22.122 22.870 1.00 0.00 H
18
+ ATOM 13 2HG2 THR 1 34.144 22.700 23.330 1.00 0.00 H
19
+ ATOM 14 3HG2 THR 1 32.612 23.588 23.896 1.00 0.00 H
20
+ ATOM 15 C THR 1 30.670 24.250 22.030 1.00 0.00 C
21
+ ATOM 16 O THR 1 30.250 25.240 22.640 1.00 0.00 O
22
+ ATOM 17 N THR 2 29.980 23.110 22.100 1.00 0.00 N
23
+ ATOM 18 HN THR 2 30.268 22.356 21.514 1.00 0.00 H
24
+ ATOM 19 CA THR 2 28.650 22.990 22.740 1.00 0.00 C
25
+ ATOM 20 HA THR 2 28.132 23.928 22.880 1.00 0.00 H
26
+ ATOM 21 CB THR 2 27.650 22.170 21.870 1.00 0.00 C
27
+ ATOM 22 HB THR 2 26.632 22.040 22.298 1.00 0.00 H
28
+ ATOM 23 OG1 THR 2 27.990 20.830 21.580 1.00 0.00 O
29
+ ATOM 24 HG1 THR 2 28.804 20.920 21.078 1.00 0.00 H
30
+ ATOM 25 CG2 THR 2 27.490 22.970 20.570 1.00 0.00 C
31
+ ATOM 26 1HG2 THR 2 26.768 22.448 19.908 1.00 0.00 H
32
+ ATOM 27 2HG2 THR 2 27.220 24.016 20.830 1.00 0.00 H
33
+ ATOM 28 3HG2 THR 2 28.448 22.920 20.010 1.00 0.00 H
34
+ ATOM 29 C THR 2 28.800 22.410 24.090 1.00 0.00 C
35
+ ATOM 30 O THR 2 29.460 21.400 24.280 1.00 0.00 O
36
+ ATOM 31 N CYS 3 28.190 23.020 25.140 1.00 0.00 N
37
+ ATOM 32 HN CYS 3 27.820 23.942 25.060 1.00 0.00 H
38
+ ATOM 33 CA CYS 3 28.360 22.490 26.490 1.00 0.00 C
39
+ ATOM 34 HA CYS 3 28.740 21.480 26.500 1.00 0.00 H
40
+ ATOM 35 CB CYS 3 29.190 23.360 27.440 1.00 0.00 C
41
+ ATOM 36 HB1 CYS 3 28.720 24.310 27.770 1.00 0.00 H
42
+ ATOM 37 HB2 CYS 3 29.482 22.818 28.364 1.00 0.00 H
43
+ ATOM 38 SG CYS 3 30.800 23.950 26.650 1.00 0.00 S
44
+ ATOM 39 C CYS 3 26.930 22.240 27.090 1.00 0.00 C
45
+ ATOM 40 O CYS 3 26.170 23.190 27.120 1.00 0.00 O
46
+ ATOM 41 N CYS 4 26.670 21.060 27.620 1.00 0.00 N
47
+ ATOM 42 HN CYS 4 27.420 20.440 27.840 1.00 0.00 H
48
+ ATOM 43 CA CYS 4 25.390 20.650 28.090 1.00 0.00 C
49
+ ATOM 44 HA CYS 4 24.718 21.494 28.040 1.00 0.00 H
50
+ ATOM 45 CB CYS 4 24.800 19.360 27.330 1.00 0.00 C
51
+ ATOM 46 HB1 CYS 4 25.534 18.536 27.460 1.00 0.00 H
52
+ ATOM 47 HB2 CYS 4 23.940 18.920 27.880 1.00 0.00 H
53
+ ATOM 48 SG CYS 4 24.270 19.740 25.580 1.00 0.00 S
54
+ ATOM 49 C CYS 4 25.480 20.280 29.560 1.00 0.00 C
55
+ ATOM 50 O CYS 4 26.560 19.910 29.970 1.00 0.00 O
56
+ ATOM 51 N PRO 5 24.400 20.580 30.300 1.00 0.00 N
57
+ ATOM 52 CD PRO 5 23.160 21.280 29.860 1.00 0.00 C
58
+ ATOM 53 HD1 PRO 5 22.700 20.730 29.010 1.00 0.00 H
59
+ ATOM 54 HD2 PRO 5 23.458 22.286 29.492 1.00 0.00 H
60
+ ATOM 55 CA PRO 5 24.430 20.590 31.790 1.00 0.00 C
61
+ ATOM 56 HA PRO 5 25.332 21.070 32.140 1.00 0.00 H
62
+ ATOM 57 CB PRO 5 23.320 21.580 32.170 1.00 0.00 C
63
+ ATOM 58 HB1 PRO 5 22.882 21.360 33.168 1.00 0.00 H
64
+ ATOM 59 HB2 PRO 5 23.680 22.630 32.210 1.00 0.00 H
65
+ ATOM 60 CG PRO 5 22.320 21.460 31.100 1.00 0.00 C
66
+ ATOM 61 HG1 PRO 5 21.564 20.664 31.270 1.00 0.00 H
67
+ ATOM 62 HG2 PRO 5 21.722 22.396 31.060 1.00 0.00 H
68
+ ATOM 63 C PRO 5 24.210 19.210 32.340 1.00 0.00 C
69
+ ATOM 64 O PRO 5 24.370 19.060 33.610 1.00 0.00 O
70
+ ATOM 65 N SER 6 23.780 18.280 31.530 1.00 0.00 N
71
+ ATOM 66 HN SER 6 23.460 18.340 30.588 1.00 0.00 H
72
+ ATOM 67 CA SER 6 23.440 16.900 31.910 1.00 0.00 C
73
+ ATOM 68 HA SER 6 24.132 16.490 32.632 1.00 0.00 H
74
+ ATOM 69 CB SER 6 21.980 16.740 32.450 1.00 0.00 C
75
+ ATOM 70 HB1 SER 6 21.770 15.760 32.930 1.00 0.00 H
76
+ ATOM 71 HB2 SER 6 21.820 17.602 33.132 1.00 0.00 H
77
+ ATOM 72 OG SER 6 20.940 16.960 31.450 1.00 0.00 O
78
+ ATOM 73 HG1 SER 6 20.516 17.746 31.802 1.00 0.00 H
79
+ ATOM 74 C SER 6 23.500 15.980 30.720 1.00 0.00 C
80
+ ATOM 75 O SER 6 23.460 16.440 29.550 1.00 0.00 O
81
+ ATOM 76 N ILE 7 23.710 14.670 30.990 1.00 0.00 N
82
+ ATOM 77 HN ILE 7 23.840 14.248 31.884 1.00 0.00 H
83
+ ATOM 78 CA ILE 7 23.770 13.560 29.980 1.00 0.00 C
84
+ ATOM 79 HA ILE 7 24.452 13.830 29.188 1.00 0.00 H
85
+ ATOM 80 CB ILE 7 24.040 12.220 30.640 1.00 0.00 C
86
+ ATOM 81 HB ILE 7 23.358 12.020 31.494 1.00 0.00 H
87
+ ATOM 82 CG2 ILE 7 23.880 11.030 29.650 1.00 0.00 C
88
+ ATOM 83 1HG2 ILE 7 24.342 10.086 30.012 1.00 0.00 H
89
+ ATOM 84 2HG2 ILE 7 22.788 10.870 29.520 1.00 0.00 H
90
+ ATOM 85 3HG2 ILE 7 24.210 11.270 28.618 1.00 0.00 H
91
+ ATOM 86 CG1 ILE 7 25.490 12.210 31.220 1.00 0.00 C
92
+ ATOM 87 1HG1 ILE 7 25.400 12.930 32.060 1.00 0.00 H
93
+ ATOM 88 2HG1 ILE 7 25.680 11.252 31.750 1.00 0.00 H
94
+ ATOM 89 CD ILE 7 26.680 12.430 30.220 1.00 0.00 C
95
+ ATOM 90 HD1 ILE 7 27.592 12.820 30.720 1.00 0.00 H
96
+ ATOM 91 HD2 ILE 7 26.932 11.452 29.756 1.00 0.00 H
97
+ ATOM 92 HD3 ILE 7 26.322 13.118 29.424 1.00 0.00 H
98
+ ATOM 93 C ILE 7 22.450 13.420 29.230 1.00 0.00 C
99
+ ATOM 94 O ILE 7 22.510 13.280 28.020 1.00 0.00 O
100
+ ATOM 95 N VAL 8 21.290 13.650 29.810 1.00 0.00 N
101
+ ATOM 96 HN VAL 8 21.340 13.958 30.756 1.00 0.00 H
102
+ ATOM 97 CA VAL 8 20.060 13.570 29.040 1.00 0.00 C
103
+ ATOM 98 HA VAL 8 20.220 12.672 28.462 1.00 0.00 H
104
+ ATOM 99 CB VAL 8 18.750 13.460 29.800 1.00 0.00 C
105
+ ATOM 100 HB VAL 8 18.920 12.678 30.572 1.00 0.00 H
106
+ ATOM 101 CG1 VAL 8 18.280 14.670 30.510 1.00 0.00 C
107
+ ATOM 102 1HG1 VAL 8 19.116 15.032 31.144 1.00 0.00 H
108
+ ATOM 103 2HG1 VAL 8 17.950 15.560 29.930 1.00 0.00 H
109
+ ATOM 104 3HG1 VAL 8 17.432 14.380 31.168 1.00 0.00 H
110
+ ATOM 105 CG2 VAL 8 17.640 12.850 28.970 1.00 0.00 C
111
+ ATOM 106 1HG2 VAL 8 17.440 13.500 28.090 1.00 0.00 H
112
+ ATOM 107 2HG2 VAL 8 17.780 11.784 28.688 1.00 0.00 H
113
+ ATOM 108 3HG2 VAL 8 16.700 12.910 29.560 1.00 0.00 H
114
+ ATOM 109 C VAL 8 19.940 14.840 28.160 1.00 0.00 C
115
+ ATOM 110 O VAL 8 19.450 14.730 26.990 1.00 0.00 O
116
+ ATOM 111 N ALA 9 20.460 16.070 28.570 1.00 0.00 N
117
+ ATOM 112 HN ALA 9 20.858 16.180 29.478 1.00 0.00 H
118
+ ATOM 113 CA ALA 9 20.490 17.290 27.760 1.00 0.00 C
119
+ ATOM 114 HA ALA 9 19.510 17.410 27.320 1.00 0.00 H
120
+ ATOM 115 CB ALA 9 20.870 18.600 28.490 1.00 0.00 C
121
+ ATOM 116 HB1 ALA 9 20.940 19.498 27.840 1.00 0.00 H
122
+ ATOM 117 HB2 ALA 9 20.160 18.670 29.340 1.00 0.00 H
123
+ ATOM 118 HB3 ALA 9 21.858 18.460 28.978 1.00 0.00 H
124
+ ATOM 119 C ALA 9 21.330 17.150 26.560 1.00 0.00 C
125
+ ATOM 120 O ALA 9 20.980 17.480 25.390 1.00 0.00 O
126
+ ATOM 121 N ARG 10 22.530 16.510 26.750 1.00 0.00 N
127
+ ATOM 122 HN ARG 10 22.790 16.310 27.692 1.00 0.00 H
128
+ ATOM 123 CA ARG 10 23.430 16.100 25.680 1.00 0.00 C
129
+ ATOM 124 HA ARG 10 23.670 16.984 25.108 1.00 0.00 H
130
+ ATOM 125 CB ARG 10 24.740 15.480 26.230 1.00 0.00 C
131
+ ATOM 126 HB1 ARG 10 25.290 16.292 26.750 1.00 0.00 H
132
+ ATOM 127 HB2 ARG 10 24.452 14.594 26.836 1.00 0.00 H
133
+ ATOM 128 CG ARG 10 25.780 15.030 25.210 1.00 0.00 C
134
+ ATOM 129 HG1 ARG 10 26.692 14.670 25.732 1.00 0.00 H
135
+ ATOM 130 HG2 ARG 10 25.370 14.170 24.640 1.00 0.00 H
136
+ ATOM 131 CD ARG 10 26.160 16.070 24.090 1.00 0.00 C
137
+ ATOM 132 HD1 ARG 10 26.860 15.580 23.380 1.00 0.00 H
138
+ ATOM 133 HD2 ARG 10 25.194 16.388 23.642 1.00 0.00 H
139
+ ATOM 134 NE ARG 10 26.880 17.230 24.820 1.00 0.00 N
140
+ ATOM 135 HE ARG 10 27.060 17.180 25.802 1.00 0.00 H
141
+ ATOM 136 CZ ARG 10 27.430 18.270 24.240 1.00 0.00 C
142
+ ATOM 137 NH1 ARG 10 27.400 18.440 22.930 1.00 0.00 N
143
+ ATOM 138 1HH1 ARG 10 26.898 17.728 22.438 1.00 0.00 H
144
+ ATOM 139 2HH1 ARG 10 27.630 19.340 22.560 1.00 0.00 H
145
+ ATOM 140 NH2 ARG 10 28.120 19.100 25.030 1.00 0.00 N
146
+ ATOM 141 1HH2 ARG 10 28.050 18.990 26.022 1.00 0.00 H
147
+ ATOM 142 2HH2 ARG 10 28.804 19.774 24.748 1.00 0.00 H
148
+ ATOM 143 C ARG 10 22.860 15.010 24.800 1.00 0.00 C
149
+ ATOM 144 O ARG 10 23.010 15.030 23.620 1.00 0.00 O
150
+ ATOM 145 N SER 11 22.090 14.070 25.310 1.00 0.00 N
151
+ ATOM 146 HN SER 11 21.980 14.070 26.300 1.00 0.00 H
152
+ ATOM 147 CA SER 11 21.310 13.200 24.420 1.00 0.00 C
153
+ ATOM 148 HA SER 11 22.034 12.798 23.726 1.00 0.00 H
154
+ ATOM 149 CB SER 11 20.610 11.990 25.120 1.00 0.00 C
155
+ ATOM 150 HB1 SER 11 19.874 12.448 25.816 1.00 0.00 H
156
+ ATOM 151 HB2 SER 11 20.258 11.308 24.318 1.00 0.00 H
157
+ ATOM 152 OG SER 11 21.580 11.240 25.810 1.00 0.00 O
158
+ ATOM 153 HG1 SER 11 21.460 11.180 26.760 1.00 0.00 H
159
+ ATOM 154 C SER 11 20.290 13.830 23.570 1.00 0.00 C
160
+ ATOM 155 O SER 11 20.210 13.620 22.380 1.00 0.00 O
161
+ ATOM 156 N ASN 12 19.440 14.690 24.220 1.00 0.00 N
162
+ ATOM 157 HN ASN 12 19.520 14.850 25.200 1.00 0.00 H
163
+ ATOM 158 CA ASN 12 18.350 15.420 23.580 1.00 0.00 C
164
+ ATOM 159 HA ASN 12 17.770 14.680 23.050 1.00 0.00 H
165
+ ATOM 160 CB ASN 12 17.490 16.200 24.660 1.00 0.00 C
166
+ ATOM 161 HB1 ASN 12 18.192 16.722 25.342 1.00 0.00 H
167
+ ATOM 162 HB2 ASN 12 16.924 16.916 24.024 1.00 0.00 H
168
+ ATOM 163 CG ASN 12 16.580 15.290 25.340 1.00 0.00 C
169
+ ATOM 164 OD1 ASN 12 16.320 14.150 24.940 1.00 0.00 O
170
+ ATOM 165 ND2 ASN 12 15.930 15.770 26.410 1.00 0.00 N
171
+ ATOM 166 1HD2 ASN 12 16.312 16.614 26.782 1.00 0.00 H
172
+ ATOM 167 2HD2 ASN 12 15.344 15.094 26.858 1.00 0.00 H
173
+ ATOM 168 C ASN 12 18.980 16.340 22.500 1.00 0.00 C
174
+ ATOM 169 O ASN 12 18.410 16.480 21.400 1.00 0.00 O
175
+ ATOM 170 N PHE 13 20.140 16.970 22.760 1.00 0.00 N
176
+ ATOM 171 HN PHE 13 20.500 16.940 23.690 1.00 0.00 H
177
+ ATOM 172 CA PHE 13 20.700 17.920 21.880 1.00 0.00 C
178
+ ATOM 173 HA PHE 13 19.906 18.566 21.532 1.00 0.00 H
179
+ ATOM 174 CB PHE 13 21.790 18.640 22.730 1.00 0.00 C
180
+ ATOM 175 HB1 PHE 13 21.182 19.118 23.528 1.00 0.00 H
181
+ ATOM 176 HB2 PHE 13 22.500 17.850 23.060 1.00 0.00 H
182
+ ATOM 177 CG PHE 13 22.580 19.700 21.940 1.00 0.00 C
183
+ ATOM 178 CD1 PHE 13 22.240 21.060 22.080 1.00 0.00 C
184
+ ATOM 179 HD1 PHE 13 21.386 21.392 22.652 1.00 0.00 H
185
+ ATOM 180 CE1 PHE 13 23.030 22.030 21.460 1.00 0.00 C
186
+ ATOM 181 HE1 PHE 13 22.792 23.074 21.600 1.00 0.00 H
187
+ ATOM 182 CZ PHE 13 24.060 21.660 20.620 1.00 0.00 C
188
+ ATOM 183 HZ PHE 13 24.578 22.418 20.052 1.00 0.00 H
189
+ ATOM 184 CD2 PHE 13 23.650 19.340 21.090 1.00 0.00 C
190
+ ATOM 185 HD2 PHE 13 23.840 18.280 21.000 1.00 0.00 H
191
+ ATOM 186 CE2 PHE 13 24.330 20.290 20.370 1.00 0.00 C
192
+ ATOM 187 HE2 PHE 13 25.120 20.090 19.660 1.00 0.00 H
193
+ ATOM 188 C PHE 13 21.190 17.180 20.610 1.00 0.00 C
194
+ ATOM 189 O PHE 13 21.020 17.620 19.510 1.00 0.00 O
195
+ ATOM 190 N ASN 14 21.660 15.900 20.860 1.00 0.00 N
196
+ ATOM 191 HN ASN 14 21.900 15.610 21.782 1.00 0.00 H
197
+ ATOM 192 CA ASN 14 22.060 15.050 19.770 1.00 0.00 C
198
+ ATOM 193 HA ASN 14 22.700 15.620 19.110 1.00 0.00 H
199
+ ATOM 194 CB ASN 14 22.820 13.730 20.230 1.00 0.00 C
200
+ ATOM 195 HB1 ASN 14 22.252 13.292 21.078 1.00 0.00 H
201
+ ATOM 196 HB2 ASN 14 23.060 12.948 19.478 1.00 0.00 H
202
+ ATOM 197 CG ASN 14 24.250 14.090 20.730 1.00 0.00 C
203
+ ATOM 198 OD1 ASN 14 24.660 15.220 20.550 1.00 0.00 O
204
+ ATOM 199 ND2 ASN 14 24.940 13.130 21.330 1.00 0.00 N
205
+ ATOM 200 1HD2 ASN 14 24.478 12.246 21.390 1.00 0.00 H
206
+ ATOM 201 2HD2 ASN 14 25.816 13.290 21.788 1.00 0.00 H
207
+ ATOM 202 C ASN 14 20.860 14.670 18.920 1.00 0.00 C
208
+ ATOM 203 O ASN 14 20.950 14.720 17.710 1.00 0.00 O
209
+ ATOM 204 N VAL 15 19.690 14.310 19.470 1.00 0.00 N
210
+ ATOM 205 HN VAL 15 19.600 14.330 20.462 1.00 0.00 H
211
+ ATOM 206 CA VAL 15 18.460 13.940 18.860 1.00 0.00 C
212
+ ATOM 207 HA VAL 15 18.810 13.198 18.158 1.00 0.00 H
213
+ ATOM 208 CB VAL 15 17.500 13.360 19.850 1.00 0.00 C
214
+ ATOM 209 HB VAL 15 17.570 14.066 20.706 1.00 0.00 H
215
+ ATOM 210 CG1 VAL 15 16.020 13.310 19.310 1.00 0.00 C
216
+ ATOM 211 1HG1 VAL 15 15.602 14.276 19.668 1.00 0.00 H
217
+ ATOM 212 2HG1 VAL 15 15.900 13.300 18.206 1.00 0.00 H
218
+ ATOM 213 3HG1 VAL 15 15.542 12.404 19.738 1.00 0.00 H
219
+ ATOM 214 CG2 VAL 15 17.950 12.000 20.420 1.00 0.00 C
220
+ ATOM 215 1HG2 VAL 15 17.262 11.650 21.218 1.00 0.00 H
221
+ ATOM 216 2HG2 VAL 15 17.900 11.220 19.630 1.00 0.00 H
222
+ ATOM 217 3HG2 VAL 15 18.956 12.200 20.848 1.00 0.00 H
223
+ ATOM 218 C VAL 15 17.860 15.190 18.060 1.00 0.00 C
224
+ ATOM 219 O VAL 15 17.250 15.120 16.980 1.00 0.00 O
225
+ ATOM 220 N CYS 16 18.020 16.410 18.590 1.00 0.00 N
226
+ ATOM 221 HN CYS 16 18.606 16.532 19.388 1.00 0.00 H
227
+ ATOM 222 CA CYS 16 17.750 17.660 17.950 1.00 0.00 C
228
+ ATOM 223 HA CYS 16 16.694 17.650 17.728 1.00 0.00 H
229
+ ATOM 224 CB CYS 16 17.950 18.890 18.930 1.00 0.00 C
230
+ ATOM 225 HB1 CYS 16 17.332 18.600 19.808 1.00 0.00 H
231
+ ATOM 226 HB2 CYS 16 18.982 18.900 19.340 1.00 0.00 H
232
+ ATOM 227 SG CYS 16 17.600 20.610 18.360 1.00 0.00 S
233
+ ATOM 228 C CYS 16 18.510 17.910 16.740 1.00 0.00 C
234
+ ATOM 229 O CYS 16 17.860 18.520 15.840 1.00 0.00 O
235
+ ATOM 230 N ARG 17 19.820 17.550 16.630 1.00 0.00 N
236
+ ATOM 231 HN ARG 17 20.188 17.112 17.446 1.00 0.00 H
237
+ ATOM 232 CA ARG 17 20.750 17.880 15.570 1.00 0.00 C
238
+ ATOM 233 HA ARG 17 20.538 18.826 15.096 1.00 0.00 H
239
+ ATOM 234 CB ARG 17 22.200 18.010 16.130 1.00 0.00 C
240
+ ATOM 235 HB1 ARG 17 22.472 17.224 16.866 1.00 0.00 H
241
+ ATOM 236 HB2 ARG 17 22.868 17.860 15.254 1.00 0.00 H
242
+ ATOM 237 CG ARG 17 22.520 19.350 16.820 1.00 0.00 C
243
+ ATOM 238 HG1 ARG 17 21.686 19.592 17.514 1.00 0.00 H
244
+ ATOM 239 HG2 ARG 17 23.418 19.140 17.440 1.00 0.00 H
245
+ ATOM 240 CD ARG 17 22.680 20.580 15.930 1.00 0.00 C
246
+ ATOM 241 HD1 ARG 17 21.806 20.778 15.274 1.00 0.00 H
247
+ ATOM 242 HD2 ARG 17 22.780 21.522 16.510 1.00 0.00 H
248
+ ATOM 243 NE ARG 17 23.970 20.450 15.180 1.00 0.00 N
249
+ ATOM 244 HE ARG 17 24.588 19.792 15.610 1.00 0.00 H
250
+ ATOM 245 CZ ARG 17 24.400 20.860 13.980 1.00 0.00 C
251
+ ATOM 246 NH1 ARG 17 23.600 21.550 13.200 1.00 0.00 N
252
+ ATOM 247 1HH1 ARG 17 22.650 21.770 13.420 1.00 0.00 H
253
+ ATOM 248 2HH1 ARG 17 24.032 21.862 12.354 1.00 0.00 H
254
+ ATOM 249 NH2 ARG 17 25.620 20.650 13.610 1.00 0.00 N
255
+ ATOM 250 1HH2 ARG 17 26.244 20.352 14.334 1.00 0.00 H
256
+ ATOM 251 2HH2 ARG 17 25.902 20.972 12.706 1.00 0.00 H
257
+ ATOM 252 C ARG 17 20.670 16.950 14.400 1.00 0.00 C
258
+ ATOM 253 O ARG 17 21.170 17.380 13.320 1.00 0.00 O
259
+ ATOM 254 N LEU 18 20.110 15.750 14.520 1.00 0.00 N
260
+ ATOM 255 HN LEU 18 19.838 15.318 15.376 1.00 0.00 H
261
+ ATOM 256 CA LEU 18 19.970 14.800 13.370 1.00 0.00 C
262
+ ATOM 257 HA LEU 18 20.980 14.480 13.160 1.00 0.00 H
263
+ ATOM 258 CB LEU 18 19.250 13.500 13.850 1.00 0.00 C
264
+ ATOM 259 HB1 LEU 18 18.322 13.820 14.370 1.00 0.00 H
265
+ ATOM 260 HB2 LEU 18 18.982 12.962 12.914 1.00 0.00 H
266
+ ATOM 261 CG LEU 18 20.030 12.720 14.970 1.00 0.00 C
267
+ ATOM 262 HG LEU 18 20.340 13.508 15.688 1.00 0.00 H
268
+ ATOM 263 CD1 LEU 18 19.120 11.730 15.650 1.00 0.00 C
269
+ ATOM 264 1HD1 LEU 18 19.668 11.032 16.318 1.00 0.00 H
270
+ ATOM 265 2HD1 LEU 18 18.246 12.162 16.182 1.00 0.00 H
271
+ ATOM 266 3HD1 LEU 18 18.790 10.990 14.890 1.00 0.00 H
272
+ ATOM 267 CD2 LEU 18 21.240 11.940 14.400 1.00 0.00 C
273
+ ATOM 268 1HD2 LEU 18 20.880 11.192 13.662 1.00 0.00 H
274
+ ATOM 269 2HD2 LEU 18 22.046 12.568 13.962 1.00 0.00 H
275
+ ATOM 270 3HD2 LEU 18 21.740 11.270 15.130 1.00 0.00 H
276
+ ATOM 271 C LEU 18 19.410 15.350 12.090 1.00 0.00 C
277
+ ATOM 272 O LEU 18 19.960 15.010 11.060 1.00 0.00 O
278
+ ATOM 273 N PRO 19 18.340 16.150 12.040 1.00 0.00 N
279
+ ATOM 274 CD PRO 19 17.420 16.410 13.150 1.00 0.00 C
280
+ ATOM 275 HD1 PRO 19 17.900 16.850 14.050 1.00 0.00 H
281
+ ATOM 276 HD2 PRO 19 16.882 15.492 13.470 1.00 0.00 H
282
+ ATOM 277 CA PRO 19 17.710 16.610 10.790 1.00 0.00 C
283
+ ATOM 278 HA PRO 19 17.850 15.832 10.052 1.00 0.00 H
284
+ ATOM 279 CB PRO 19 16.290 16.940 11.120 1.00 0.00 C
285
+ ATOM 280 HB1 PRO 19 15.810 17.638 10.402 1.00 0.00 H
286
+ ATOM 281 HB2 PRO 19 15.810 15.940 11.070 1.00 0.00 H
287
+ ATOM 282 CG PRO 19 16.430 17.380 12.570 1.00 0.00 C
288
+ ATOM 283 HG1 PRO 19 16.840 18.412 12.550 1.00 0.00 H
289
+ ATOM 284 HG2 PRO 19 15.412 17.490 13.000 1.00 0.00 H
290
+ ATOM 285 C PRO 19 18.450 17.900 10.280 1.00 0.00 C
291
+ ATOM 286 O PRO 19 17.940 18.430 9.290 1.00 0.00 O
292
+ ATOM 287 N GLY 20 19.590 18.210 10.870 1.00 0.00 N
293
+ ATOM 288 HN GLY 20 19.870 17.700 11.680 1.00 0.00 H
294
+ ATOM 289 CA GLY 20 20.310 19.380 10.450 1.00 0.00 C
295
+ ATOM 290 HA1 GLY 20 21.354 19.140 10.590 1.00 0.00 H
296
+ ATOM 291 HA2 GLY 20 19.980 19.620 9.450 1.00 0.00 H
297
+ ATOM 292 C GLY 20 19.950 20.700 11.210 1.00 0.00 C
298
+ ATOM 293 O GLY 20 20.380 21.790 10.790 1.00 0.00 O
299
+ ATOM 294 N THR 21 19.260 20.660 12.410 1.00 0.00 N
300
+ ATOM 295 HN THR 21 19.038 19.784 12.832 1.00 0.00 H
301
+ ATOM 296 CA THR 21 18.850 21.820 13.160 1.00 0.00 C
302
+ ATOM 297 HA THR 21 18.274 22.456 12.504 1.00 0.00 H
303
+ ATOM 298 CB THR 21 18.020 21.360 14.390 1.00 0.00 C
304
+ ATOM 299 HB THR 21 18.760 20.890 15.070 1.00 0.00 H
305
+ ATOM 300 OG1 THR 21 17.110 20.370 14.090 1.00 0.00 O
306
+ ATOM 301 HG1 THR 21 17.310 19.626 14.662 1.00 0.00 H
307
+ ATOM 302 CG2 THR 21 17.280 22.490 15.140 1.00 0.00 C
308
+ ATOM 303 1HG2 THR 21 17.960 23.210 15.640 1.00 0.00 H
309
+ ATOM 304 2HG2 THR 21 16.766 23.134 14.396 1.00 0.00 H
310
+ ATOM 305 3HG2 THR 21 16.582 22.010 15.858 1.00 0.00 H
311
+ ATOM 306 C THR 21 19.990 22.790 13.620 1.00 0.00 C
312
+ ATOM 307 O THR 21 21.130 22.440 13.670 1.00 0.00 O
313
+ ATOM 308 N SER 22 19.630 24.060 13.830 1.00 0.00 N
314
+ ATOM 309 HN SER 22 18.742 24.400 13.530 1.00 0.00 H
315
+ ATOM 310 CA SER 22 20.510 25.090 14.320 1.00 0.00 C
316
+ ATOM 311 HA SER 22 21.314 25.180 13.606 1.00 0.00 H
317
+ ATOM 312 CB SER 22 19.790 26.460 14.290 1.00 0.00 C
318
+ ATOM 313 HB1 SER 22 19.460 26.630 13.242 1.00 0.00 H
319
+ ATOM 314 HB2 SER 22 18.912 26.400 14.968 1.00 0.00 H
320
+ ATOM 315 OG SER 22 20.720 27.420 14.850 1.00 0.00 O
321
+ ATOM 316 HG1 SER 22 21.272 27.650 14.098 1.00 0.00 H
322
+ ATOM 317 C SER 22 20.960 24.770 15.780 1.00 0.00 C
323
+ ATOM 318 O SER 22 20.170 24.320 16.590 1.00 0.00 O
324
+ ATOM 319 N GLU 23 22.230 25.020 16.080 1.00 0.00 N
325
+ ATOM 320 HN GLU 23 22.758 25.300 15.282 1.00 0.00 H
326
+ ATOM 321 CA GLU 23 22.900 24.770 17.340 1.00 0.00 C
327
+ ATOM 322 HA GLU 23 22.650 23.734 17.520 1.00 0.00 H
328
+ ATOM 323 CB GLU 23 24.480 25.000 17.290 1.00 0.00 C
329
+ ATOM 324 HB1 GLU 23 24.800 25.998 16.920 1.00 0.00 H
330
+ ATOM 325 HB2 GLU 23 24.938 24.860 18.294 1.00 0.00 H
331
+ ATOM 326 CG GLU 23 25.220 23.870 16.520 1.00 0.00 C
332
+ ATOM 327 HG1 GLU 23 24.752 22.882 16.720 1.00 0.00 H
333
+ ATOM 328 HG2 GLU 23 25.190 24.070 15.428 1.00 0.00 H
334
+ ATOM 329 CD GLU 23 26.740 23.850 16.780 1.00 0.00 C
335
+ ATOM 330 OE1 GLU 23 27.370 24.950 16.930 1.00 0.00 O
336
+ ATOM 331 OE2 GLU 23 27.300 22.730 16.890 1.00 0.00 O
337
+ ATOM 332 C GLU 23 22.280 25.620 18.390 1.00 0.00 C
338
+ ATOM 333 O GLU 23 21.920 25.060 19.410 1.00 0.00 O
339
+ ATOM 334 N ALA 24 22.070 27.010 18.160 1.00 0.00 N
340
+ ATOM 335 HN ALA 24 22.240 27.488 17.302 1.00 0.00 H
341
+ ATOM 336 CA ALA 24 21.370 27.870 19.020 1.00 0.00 C
342
+ ATOM 337 HA ALA 24 21.870 28.040 19.962 1.00 0.00 H
343
+ ATOM 338 CB ALA 24 21.230 29.210 18.370 1.00 0.00 C
344
+ ATOM 339 HB1 ALA 24 20.690 29.150 17.400 1.00 0.00 H
345
+ ATOM 340 HB2 ALA 24 20.648 29.912 19.002 1.00 0.00 H
346
+ ATOM 341 HB3 ALA 24 22.196 29.708 18.140 1.00 0.00 H
347
+ ATOM 342 C ALA 24 19.920 27.390 19.330 1.00 0.00 C
348
+ ATOM 343 O ALA 24 19.570 27.430 20.520 1.00 0.00 O
349
+ ATOM 344 N ILE 25 19.140 26.920 18.350 1.00 0.00 N
350
+ ATOM 345 HN ILE 25 19.388 27.060 17.394 1.00 0.00 H
351
+ ATOM 346 CA ILE 25 17.810 26.360 18.500 1.00 0.00 C
352
+ ATOM 347 HA ILE 25 17.268 27.092 19.082 1.00 0.00 H
353
+ ATOM 348 CB ILE 25 17.110 26.210 17.060 1.00 0.00 C
354
+ ATOM 349 HB ILE 25 17.736 25.486 16.494 1.00 0.00 H
355
+ ATOM 350 CG2 ILE 25 15.740 25.550 17.140 1.00 0.00 C
356
+ ATOM 351 1HG2 ILE 25 15.840 24.464 17.360 1.00 0.00 H
357
+ ATOM 352 2HG2 ILE 25 15.138 26.012 17.952 1.00 0.00 H
358
+ ATOM 353 3HG2 ILE 25 15.268 25.610 16.136 1.00 0.00 H
359
+ ATOM 354 CG1 ILE 25 17.020 27.620 16.380 1.00 0.00 C
360
+ ATOM 355 1HG1 ILE 25 16.620 28.290 17.170 1.00 0.00 H
361
+ ATOM 356 2HG1 ILE 25 18.054 28.018 16.280 1.00 0.00 H
362
+ ATOM 357 CD ILE 25 16.170 27.730 15.140 1.00 0.00 C
363
+ ATOM 358 HD1 ILE 25 16.290 26.798 14.548 1.00 0.00 H
364
+ ATOM 359 HD2 ILE 25 15.098 27.740 15.430 1.00 0.00 H
365
+ ATOM 360 HD3 ILE 25 16.552 28.594 14.556 1.00 0.00 H
366
+ ATOM 361 C ILE 25 17.840 25.100 19.330 1.00 0.00 C
367
+ ATOM 362 O ILE 25 17.150 24.910 20.320 1.00 0.00 O
368
+ ATOM 363 N CYS 26 18.830 24.230 19.160 1.00 0.00 N
369
+ ATOM 364 HN CYS 26 19.480 24.490 18.450 1.00 0.00 H
370
+ ATOM 365 CA CYS 26 19.050 23.040 19.980 1.00 0.00 C
371
+ ATOM 366 HA CYS 26 18.104 22.522 20.050 1.00 0.00 H
372
+ ATOM 367 CB CYS 26 20.170 22.070 19.400 1.00 0.00 C
373
+ ATOM 368 HB1 CYS 26 21.078 22.630 19.090 1.00 0.00 H
374
+ ATOM 369 HB2 CYS 26 20.320 21.282 20.168 1.00 0.00 H
375
+ ATOM 370 SG CYS 26 19.570 21.350 17.890 1.00 0.00 S
376
+ ATOM 371 C CYS 26 19.410 23.340 21.410 1.00 0.00 C
377
+ ATOM 372 O CYS 26 18.890 22.700 22.330 1.00 0.00 O
378
+ ATOM 373 N ALA 27 20.220 24.350 21.660 1.00 0.00 N
379
+ ATOM 374 HN ALA 27 20.722 24.822 20.938 1.00 0.00 H
380
+ ATOM 375 CA ALA 27 20.720 24.740 22.900 1.00 0.00 C
381
+ ATOM 376 HA ALA 27 21.112 23.886 23.432 1.00 0.00 H
382
+ ATOM 377 CB ALA 27 21.850 25.760 22.790 1.00 0.00 C
383
+ ATOM 378 HB1 ALA 27 22.300 26.020 23.772 1.00 0.00 H
384
+ ATOM 379 HB2 ALA 27 22.696 25.580 22.092 1.00 0.00 H
385
+ ATOM 380 HB3 ALA 27 21.450 26.740 22.450 1.00 0.00 H
386
+ ATOM 381 C ALA 27 19.610 25.190 23.820 1.00 0.00 C
387
+ ATOM 382 O ALA 27 19.370 24.730 24.920 1.00 0.00 O
388
+ ATOM 383 N THR 28 18.770 26.110 23.320 1.00 0.00 N
389
+ ATOM 384 HN THR 28 19.060 26.390 22.408 1.00 0.00 H
390
+ ATOM 385 CA THR 28 17.590 26.630 23.940 1.00 0.00 C
391
+ ATOM 386 HA THR 28 17.938 27.158 24.816 1.00 0.00 H
392
+ ATOM 387 CB THR 28 16.940 27.820 23.200 1.00 0.00 C
393
+ ATOM 388 HB THR 28 15.954 28.128 23.608 1.00 0.00 H
394
+ ATOM 389 OG1 THR 28 16.770 27.450 21.840 1.00 0.00 O
395
+ ATOM 390 HG1 THR 28 17.680 27.520 21.540 1.00 0.00 H
396
+ ATOM 391 CG2 THR 28 17.820 29.080 23.240 1.00 0.00 C
397
+ ATOM 392 1HG2 THR 28 17.820 29.470 24.280 1.00 0.00 H
398
+ ATOM 393 2HG2 THR 28 18.886 28.920 22.970 1.00 0.00 H
399
+ ATOM 394 3HG2 THR 28 17.528 29.852 22.498 1.00 0.00 H
400
+ ATOM 395 C THR 28 16.450 25.710 24.420 1.00 0.00 C
401
+ ATOM 396 O THR 28 15.940 25.690 25.550 1.00 0.00 O
402
+ ATOM 397 N TYR 29 16.170 24.810 23.470 1.00 0.00 N
403
+ ATOM 398 HN TYR 29 16.540 24.900 22.548 1.00 0.00 H
404
+ ATOM 399 CA TYR 29 15.320 23.640 23.610 1.00 0.00 C
405
+ ATOM 400 HA TYR 29 14.386 24.022 23.992 1.00 0.00 H
406
+ ATOM 401 CB TYR 29 15.080 23.040 22.210 1.00 0.00 C
407
+ ATOM 402 HB1 TYR 29 14.620 23.880 21.650 1.00 0.00 H
408
+ ATOM 403 HB2 TYR 29 16.046 22.692 21.782 1.00 0.00 H
409
+ ATOM 404 CG TYR 29 14.020 21.920 22.240 1.00 0.00 C
410
+ ATOM 405 CD1 TYR 29 12.740 22.170 22.710 1.00 0.00 C
411
+ ATOM 406 HD1 TYR 29 12.480 23.162 23.050 1.00 0.00 H
412
+ ATOM 407 CE1 TYR 29 11.750 21.230 22.590 1.00 0.00 C
413
+ ATOM 408 HE1 TYR 29 10.794 21.390 23.068 1.00 0.00 H
414
+ ATOM 409 CZ TYR 29 12.000 19.980 22.200 1.00 0.00 C
415
+ ATOM 410 OH TYR 29 11.050 18.930 22.470 1.00 0.00 O
416
+ ATOM 411 HH TYR 29 11.540 18.112 22.360 1.00 0.00 H
417
+ ATOM 412 CD2 TYR 29 14.340 20.680 21.750 1.00 0.00 C
418
+ ATOM 413 HD2 TYR 29 15.322 20.350 21.450 1.00 0.00 H
419
+ ATOM 414 CE2 TYR 29 13.320 19.660 21.710 1.00 0.00 C
420
+ ATOM 415 HE2 TYR 29 13.540 18.678 21.320 1.00 0.00 H
421
+ ATOM 416 C TYR 29 15.710 22.730 24.700 1.00 0.00 C
422
+ ATOM 417 O TYR 29 14.930 22.280 25.530 1.00 0.00 O
423
+ ATOM 418 N THR 30 17.050 22.460 24.760 1.00 0.00 N
424
+ ATOM 419 HN THR 30 17.690 22.860 24.110 1.00 0.00 H
425
+ ATOM 420 CA THR 30 17.520 21.380 25.640 1.00 0.00 C
426
+ ATOM 421 HA THR 30 16.748 20.888 26.212 1.00 0.00 H
427
+ ATOM 422 CB THR 30 18.330 20.310 24.870 1.00 0.00 C
428
+ ATOM 423 HB THR 30 18.790 19.528 25.512 1.00 0.00 H
429
+ ATOM 424 OG1 THR 30 19.430 20.960 24.320 1.00 0.00 O
430
+ ATOM 425 HG1 THR 30 19.152 21.368 23.496 1.00 0.00 H
431
+ ATOM 426 CG2 THR 30 17.510 19.580 23.750 1.00 0.00 C
432
+ ATOM 427 1HG2 THR 30 17.140 20.320 23.010 1.00 0.00 H
433
+ ATOM 428 2HG2 THR 30 18.178 18.892 23.190 1.00 0.00 H
434
+ ATOM 429 3HG2 THR 30 16.628 18.970 24.040 1.00 0.00 H
435
+ ATOM 430 C THR 30 18.320 21.840 26.860 1.00 0.00 C
436
+ ATOM 431 O THR 30 18.520 21.020 27.800 1.00 0.00 O
437
+ ATOM 432 N GLY 31 18.730 23.130 26.920 1.00 0.00 N
438
+ ATOM 433 HN GLY 31 18.700 23.760 26.148 1.00 0.00 H
439
+ ATOM 434 CA GLY 31 19.400 23.580 28.130 1.00 0.00 C
440
+ ATOM 435 HA1 GLY 31 19.062 24.586 28.330 1.00 0.00 H
441
+ ATOM 436 HA2 GLY 31 19.270 22.958 29.002 1.00 0.00 H
442
+ ATOM 437 C GLY 31 20.870 23.710 28.060 1.00 0.00 C
443
+ ATOM 438 O GLY 31 21.550 23.890 29.040 1.00 0.00 O
444
+ ATOM 439 N CYS 32 21.410 23.520 26.900 1.00 0.00 N
445
+ ATOM 440 HN CYS 32 20.910 23.490 26.038 1.00 0.00 H
446
+ ATOM 441 CA CYS 32 22.840 23.580 26.710 1.00 0.00 C
447
+ ATOM 442 HA CYS 32 23.454 23.248 27.534 1.00 0.00 H
448
+ ATOM 443 CB CYS 32 23.310 22.740 25.590 1.00 0.00 C
449
+ ATOM 444 HB1 CYS 32 23.020 23.232 24.638 1.00 0.00 H
450
+ ATOM 445 HB2 CYS 32 24.418 22.680 25.630 1.00 0.00 H
451
+ ATOM 446 SG CYS 32 22.600 21.000 25.670 1.00 0.00 S
452
+ ATOM 447 C CYS 32 23.250 25.060 26.570 1.00 0.00 C
453
+ ATOM 448 O CYS 32 22.390 25.970 26.440 1.00 0.00 O
454
+ ATOM 449 N ILE 33 24.530 25.300 26.460 1.00 0.00 N
455
+ ATOM 450 HN ILE 33 25.164 24.574 26.712 1.00 0.00 H
456
+ ATOM 451 CA ILE 33 25.140 26.570 26.120 1.00 0.00 C
457
+ ATOM 452 HA ILE 33 24.410 27.250 25.710 1.00 0.00 H
458
+ ATOM 453 CB ILE 33 25.780 27.200 27.310 1.00 0.00 C
459
+ ATOM 454 HB ILE 33 26.148 28.156 26.882 1.00 0.00 H
460
+ ATOM 455 CG2 ILE 33 24.610 27.700 28.160 1.00 0.00 C
461
+ ATOM 456 1HG2 ILE 33 23.782 28.150 27.572 1.00 0.00 H
462
+ ATOM 457 2HG2 ILE 33 24.154 26.806 28.636 1.00 0.00 H
463
+ ATOM 458 3HG2 ILE 33 25.000 28.300 29.010 1.00 0.00 H
464
+ ATOM 459 CG1 ILE 33 26.830 26.500 28.150 1.00 0.00 C
465
+ ATOM 460 1HG1 ILE 33 26.428 25.858 28.962 1.00 0.00 H
466
+ ATOM 461 2HG1 ILE 33 27.402 25.858 27.448 1.00 0.00 H
467
+ ATOM 462 CD ILE 33 27.800 27.440 28.830 1.00 0.00 C
468
+ ATOM 463 HD1 ILE 33 28.412 26.838 29.534 1.00 0.00 H
469
+ ATOM 464 HD2 ILE 33 28.402 27.992 28.078 1.00 0.00 H
470
+ ATOM 465 HD3 ILE 33 27.280 28.200 29.450 1.00 0.00 H
471
+ ATOM 466 C ILE 33 26.150 26.270 24.950 1.00 0.00 C
472
+ ATOM 467 O ILE 33 26.600 25.180 24.650 1.00 0.00 O
473
+ ATOM 468 N ILE 34 26.600 27.410 24.200 1.00 0.00 N
474
+ ATOM 469 HN ILE 34 26.210 28.328 24.220 1.00 0.00 H
475
+ ATOM 470 CA ILE 34 27.540 27.340 23.100 1.00 0.00 C
476
+ ATOM 471 HA ILE 34 27.850 26.332 22.870 1.00 0.00 H
477
+ ATOM 472 CB ILE 34 27.050 27.870 21.780 1.00 0.00 C
478
+ ATOM 473 HB ILE 34 26.742 28.934 21.870 1.00 0.00 H
479
+ ATOM 474 CG2 ILE 34 28.230 27.900 20.800 1.00 0.00 C
480
+ ATOM 475 1HG2 ILE 34 28.692 26.894 20.720 1.00 0.00 H
481
+ ATOM 476 2HG2 ILE 34 27.752 28.208 19.844 1.00 0.00 H
482
+ ATOM 477 3HG2 ILE 34 29.104 28.574 20.920 1.00 0.00 H
483
+ ATOM 478 CG1 ILE 34 25.850 27.130 21.240 1.00 0.00 C
484
+ ATOM 479 1HG1 ILE 34 26.138 26.086 20.992 1.00 0.00 H
485
+ ATOM 480 2HG1 ILE 34 25.122 27.140 22.078 1.00 0.00 H
486
+ ATOM 481 CD ILE 34 25.250 27.830 19.990 1.00 0.00 C
487
+ ATOM 482 HD1 ILE 34 24.354 27.222 19.740 1.00 0.00 H
488
+ ATOM 483 HD2 ILE 34 25.060 28.914 20.140 1.00 0.00 H
489
+ ATOM 484 HD3 ILE 34 25.910 27.900 19.100 1.00 0.00 H
490
+ ATOM 485 C ILE 34 28.650 28.230 23.480 1.00 0.00 C
491
+ ATOM 486 O ILE 34 28.430 29.390 23.800 1.00 0.00 O
492
+ ATOM 487 N ILE 35 29.830 27.700 23.480 1.00 0.00 N
493
+ ATOM 488 HN ILE 35 29.940 26.710 23.540 1.00 0.00 H
494
+ ATOM 489 CA ILE 35 31.040 28.470 23.840 1.00 0.00 C
495
+ ATOM 490 HA ILE 35 30.750 29.450 24.190 1.00 0.00 H
496
+ ATOM 491 CB ILE 35 31.930 27.840 24.930 1.00 0.00 C
497
+ ATOM 492 HB ILE 35 32.830 28.470 25.090 1.00 0.00 H
498
+ ATOM 493 CG2 ILE 35 31.280 28.000 26.350 1.00 0.00 C
499
+ ATOM 494 1HG2 ILE 35 31.998 27.602 27.098 1.00 0.00 H
500
+ ATOM 495 2HG2 ILE 35 31.160 29.090 26.530 1.00 0.00 H
501
+ ATOM 496 3HG2 ILE 35 30.312 27.472 26.490 1.00 0.00 H
502
+ ATOM 497 CG1 ILE 35 32.490 26.420 24.570 1.00 0.00 C
503
+ ATOM 498 1HG1 ILE 35 31.602 25.762 24.690 1.00 0.00 H
504
+ ATOM 499 2HG1 ILE 35 32.832 26.460 23.514 1.00 0.00 H
505
+ ATOM 500 CD ILE 35 33.610 25.960 25.500 1.00 0.00 C
506
+ ATOM 501 HD1 ILE 35 34.240 26.840 25.750 1.00 0.00 H
507
+ ATOM 502 HD2 ILE 35 33.260 25.660 26.510 1.00 0.00 H
508
+ ATOM 503 HD3 ILE 35 34.180 25.120 25.050 1.00 0.00 H
509
+ ATOM 504 C ILE 35 31.900 28.710 22.620 1.00 0.00 C
510
+ ATOM 505 O ILE 35 32.140 27.790 21.820 1.00 0.00 O
511
+ ATOM 506 N PRO 36 32.450 29.910 22.320 1.00 0.00 N
512
+ ATOM 507 CD PRO 36 32.220 31.120 23.120 1.00 0.00 C
513
+ ATOM 508 HD1 PRO 36 32.450 30.860 24.176 1.00 0.00 H
514
+ ATOM 509 HD2 PRO 36 31.158 31.440 23.080 1.00 0.00 H
515
+ ATOM 510 CA PRO 36 33.310 30.170 21.170 1.00 0.00 C
516
+ ATOM 511 HA PRO 36 32.850 29.640 20.350 1.00 0.00 H
517
+ ATOM 512 CB PRO 36 33.290 31.760 21.100 1.00 0.00 C
518
+ ATOM 513 HB1 PRO 36 34.228 32.210 20.710 1.00 0.00 H
519
+ ATOM 514 HB2 PRO 36 32.374 32.012 20.526 1.00 0.00 H
520
+ ATOM 515 CG PRO 36 32.990 32.240 22.510 1.00 0.00 C
521
+ ATOM 516 HG1 PRO 36 33.934 32.350 23.082 1.00 0.00 H
522
+ ATOM 517 HG2 PRO 36 32.384 33.166 22.400 1.00 0.00 H
523
+ ATOM 518 C PRO 36 34.650 29.560 21.430 1.00 0.00 C
524
+ ATOM 519 O PRO 36 35.330 29.270 20.440 1.00 0.00 O
525
+ ATOM 520 N GLY 37 35.050 29.290 22.710 1.00 0.00 N
526
+ ATOM 521 HN GLY 37 34.522 29.470 23.536 1.00 0.00 H
527
+ ATOM 522 CA GLY 37 36.260 28.700 23.170 1.00 0.00 C
528
+ ATOM 523 HA1 GLY 37 37.148 29.060 22.672 1.00 0.00 H
529
+ ATOM 524 HA2 GLY 37 36.190 28.950 24.218 1.00 0.00 H
530
+ ATOM 525 C GLY 37 36.170 27.220 23.120 1.00 0.00 C
531
+ ATOM 526 O GLY 37 35.240 26.650 22.580 1.00 0.00 O
532
+ ATOM 527 N ALA 38 37.190 26.470 23.700 1.00 0.00 N
533
+ ATOM 528 HN ALA 38 37.932 26.830 24.260 1.00 0.00 H
534
+ ATOM 529 CA ALA 38 37.230 25.040 23.610 1.00 0.00 C
535
+ ATOM 530 HA ALA 38 36.554 24.612 22.884 1.00 0.00 H
536
+ ATOM 531 CB ALA 38 38.630 24.550 23.140 1.00 0.00 C
537
+ ATOM 532 HB1 ALA 38 38.730 23.444 23.150 1.00 0.00 H
538
+ ATOM 533 HB2 ALA 38 38.620 24.872 22.076 1.00 0.00 H
539
+ ATOM 534 HB3 ALA 38 39.504 24.952 23.694 1.00 0.00 H
540
+ ATOM 535 C ALA 38 36.860 24.420 24.980 1.00 0.00 C
541
+ ATOM 536 O ALA 38 36.600 23.160 25.110 1.00 0.00 O
542
+ ATOM 537 N THR 39 36.930 25.200 26.020 1.00 0.00 N
543
+ ATOM 538 HN THR 39 37.178 26.162 25.930 1.00 0.00 H
544
+ ATOM 539 CA THR 39 36.830 24.710 27.360 1.00 0.00 C
545
+ ATOM 540 HA THR 39 36.992 23.644 27.390 1.00 0.00 H
546
+ ATOM 541 CB THR 39 37.770 25.370 28.290 1.00 0.00 C
547
+ ATOM 542 HB THR 39 37.410 26.342 28.690 1.00 0.00 H
548
+ ATOM 543 OG1 THR 39 39.050 25.580 27.660 1.00 0.00 O
549
+ ATOM 544 HG1 THR 39 39.698 25.780 28.338 1.00 0.00 H
550
+ ATOM 545 CG2 THR 39 38.000 24.570 29.610 1.00 0.00 C
551
+ ATOM 546 1HG2 THR 39 38.686 25.158 30.258 1.00 0.00 H
552
+ ATOM 547 2HG2 THR 39 37.102 24.480 30.258 1.00 0.00 H
553
+ ATOM 548 3HG2 THR 39 38.484 23.624 29.288 1.00 0.00 H
554
+ ATOM 549 C THR 39 35.450 24.910 27.920 1.00 0.00 C
555
+ ATOM 550 O THR 39 34.990 26.010 28.200 1.00 0.00 O
556
+ ATOM 551 N CYS 40 34.650 23.820 28.040 1.00 0.00 N
557
+ ATOM 552 HN CYS 40 34.982 22.936 27.718 1.00 0.00 H
558
+ ATOM 553 CA CYS 40 33.350 23.770 28.790 1.00 0.00 C
559
+ ATOM 554 HA CYS 40 32.752 24.548 28.340 1.00 0.00 H
560
+ ATOM 555 CB CYS 40 32.550 22.430 28.540 1.00 0.00 C
561
+ ATOM 556 HB1 CYS 40 33.208 21.592 28.858 1.00 0.00 H
562
+ ATOM 557 HB2 CYS 40 31.614 22.400 29.138 1.00 0.00 H
563
+ ATOM 558 SG CYS 40 32.060 22.290 26.800 1.00 0.00 S
564
+ ATOM 559 C CYS 40 33.450 24.020 30.270 1.00 0.00 C
565
+ ATOM 560 O CYS 40 34.410 23.570 30.880 1.00 0.00 O
566
+ ATOM 561 N PRO 41 32.490 24.740 30.930 1.00 0.00 N
567
+ ATOM 562 CD PRO 41 31.490 25.600 30.240 1.00 0.00 C
568
+ ATOM 563 HD1 PRO 41 30.824 25.102 29.504 1.00 0.00 H
569
+ ATOM 564 HD2 PRO 41 32.030 26.310 29.580 1.00 0.00 H
570
+ ATOM 565 CA PRO 41 32.810 25.160 32.290 1.00 0.00 C
571
+ ATOM 566 HA PRO 41 33.858 25.250 32.540 1.00 0.00 H
572
+ ATOM 567 CB PRO 41 31.820 26.370 32.480 1.00 0.00 C
573
+ ATOM 568 HB1 PRO 41 31.500 26.490 33.538 1.00 0.00 H
574
+ ATOM 569 HB2 PRO 41 32.300 27.340 32.230 1.00 0.00 H
575
+ ATOM 570 CG PRO 41 30.740 26.190 31.430 1.00 0.00 C
576
+ ATOM 571 HG1 PRO 41 30.000 25.460 31.820 1.00 0.00 H
577
+ ATOM 572 HG2 PRO 41 30.260 27.172 31.230 1.00 0.00 H
578
+ ATOM 573 C PRO 41 32.320 24.000 33.300 1.00 0.00 C
579
+ ATOM 574 O PRO 41 31.760 23.020 32.850 1.00 0.00 O
580
+ ATOM 575 N GLY 42 32.360 24.160 34.660 1.00 0.00 N
581
+ ATOM 576 HN GLY 42 32.762 24.994 35.032 1.00 0.00 H
582
+ ATOM 577 CA GLY 42 32.130 23.050 35.640 1.00 0.00 C
583
+ ATOM 578 HA1 GLY 42 32.616 22.166 35.252 1.00 0.00 H
584
+ ATOM 579 HA2 GLY 42 32.330 23.300 36.670 1.00 0.00 H
585
+ ATOM 580 C GLY 42 30.630 22.770 35.690 1.00 0.00 C
586
+ ATOM 581 O GLY 42 30.230 21.650 35.930 1.00 0.00 O
587
+ ATOM 582 N ASP 43 29.750 23.730 35.460 1.00 0.00 N
588
+ ATOM 583 HN ASP 43 30.070 24.670 35.360 1.00 0.00 H
589
+ ATOM 584 CA ASP 43 28.300 23.570 35.550 1.00 0.00 C
590
+ ATOM 585 HA ASP 43 28.160 22.690 36.160 1.00 0.00 H
591
+ ATOM 586 CB ASP 43 27.670 24.870 36.260 1.00 0.00 C
592
+ ATOM 587 HB1 ASP 43 26.588 24.710 36.060 1.00 0.00 H
593
+ ATOM 588 HB2 ASP 43 27.952 24.678 37.316 1.00 0.00 H
594
+ ATOM 589 CG ASP 43 28.100 26.160 35.720 1.00 0.00 C
595
+ ATOM 590 OD1 ASP 43 29.230 26.340 35.160 1.00 0.00 O
596
+ ATOM 591 OD2 ASP 43 27.350 27.100 36.040 1.00 0.00 O
597
+ ATOM 592 C ASP 43 27.770 23.080 34.160 1.00 0.00 C
598
+ ATOM 593 O ASP 43 26.560 23.000 33.910 1.00 0.00 O
599
+ ATOM 594 N TYR 44 28.680 22.850 33.200 1.00 0.00 N
600
+ ATOM 595 HN TYR 44 29.658 23.010 33.320 1.00 0.00 H
601
+ ATOM 596 CA TYR 44 28.280 22.280 31.910 1.00 0.00 C
602
+ ATOM 597 HA TYR 44 27.336 21.778 32.050 1.00 0.00 H
603
+ ATOM 598 CB TYR 44 28.140 23.440 30.840 1.00 0.00 C
604
+ ATOM 599 HB1 TYR 44 29.114 23.972 30.850 1.00 0.00 H
605
+ ATOM 600 HB2 TYR 44 27.980 23.110 29.790 1.00 0.00 H
606
+ ATOM 601 CG TYR 44 26.980 24.330 31.110 1.00 0.00 C
607
+ ATOM 602 CD1 TYR 44 27.130 25.420 31.990 1.00 0.00 C
608
+ ATOM 603 HD1 TYR 44 28.096 25.678 32.398 1.00 0.00 H
609
+ ATOM 604 CE1 TYR 44 26.050 26.240 32.250 1.00 0.00 C
610
+ ATOM 605 HE1 TYR 44 26.210 27.080 32.910 1.00 0.00 H
611
+ ATOM 606 CZ TYR 44 24.840 26.100 31.580 1.00 0.00 C
612
+ ATOM 607 OH TYR 44 23.790 27.020 31.770 1.00 0.00 O
613
+ ATOM 608 HH TYR 44 24.108 27.726 32.338 1.00 0.00 H
614
+ ATOM 609 CD2 TYR 44 25.770 24.140 30.450 1.00 0.00 C
615
+ ATOM 610 HD2 TYR 44 25.770 23.382 29.682 1.00 0.00 H
616
+ ATOM 611 CE2 TYR 44 24.730 25.050 30.680 1.00 0.00 C
617
+ ATOM 612 HE2 TYR 44 23.820 24.940 30.110 1.00 0.00 H
618
+ ATOM 613 C TYR 44 29.380 21.230 31.590 1.00 0.00 C
619
+ ATOM 614 O TYR 44 30.010 21.370 30.530 1.00 0.00 O
620
+ ATOM 615 N ALA 45 29.480 20.180 32.440 1.00 0.00 N
621
+ ATOM 616 HN ALA 45 28.946 20.080 33.276 1.00 0.00 H
622
+ ATOM 617 CA ALA 45 30.470 19.110 32.280 1.00 0.00 C
623
+ ATOM 618 HA ALA 45 31.426 19.488 31.952 1.00 0.00 H
624
+ ATOM 619 CB ALA 45 30.720 18.460 33.630 1.00 0.00 C
625
+ ATOM 620 HB1 ALA 45 29.686 18.168 33.912 1.00 0.00 H
626
+ ATOM 621 HB2 ALA 45 31.490 17.660 33.600 1.00 0.00 H
627
+ ATOM 622 HB3 ALA 45 31.200 19.240 34.260 1.00 0.00 H
628
+ ATOM 623 C ALA 45 30.100 18.090 31.180 1.00 0.00 C
629
+ ATOM 624 O ALA 45 30.900 17.200 30.920 1.00 0.00 O
630
+ ATOM 625 N ASN 46 28.940 18.240 30.510 1.00 0.00 N
631
+ ATOM 626 HN ASN 46 28.266 18.964 30.630 1.00 0.00 H
632
+ ATOM 627 CA ASN 46 28.430 17.170 29.640 1.00 0.00 C
633
+ ATOM 628 HA ASN 46 29.100 16.330 29.540 1.00 0.00 H
634
+ ATOM 629 CB ASN 46 27.230 16.480 30.370 1.00 0.00 C
635
+ ATOM 630 HB1 ASN 46 26.374 17.174 30.230 1.00 0.00 H
636
+ ATOM 631 HB2 ASN 46 26.980 15.490 29.930 1.00 0.00 H
637
+ ATOM 632 CG ASN 46 27.430 16.400 31.920 1.00 0.00 C
638
+ ATOM 633 OD1 ASN 46 26.810 17.030 32.790 1.00 0.00 O
639
+ ATOM 634 ND2 ASN 46 28.420 15.520 32.310 1.00 0.00 N
640
+ ATOM 635 1HD2 ASN 46 28.796 14.994 31.546 1.00 0.00 H
641
+ ATOM 636 2HD2 ASN 46 28.600 15.260 33.258 1.00 0.00 H
642
+ ATOM 637 C ASN 46 28.050 17.640 28.210 1.00 0.00 C
643
+ ATOM 638 OT1 ASN 46 28.240 18.890 27.890 1.00 0.00 O
644
+ ATOM 639 OT2 ASN 46 27.640 16.820 27.430 1.00 0.00 O
645
+ TER
646
+ ENDMDL
atlas_1000_analysis/1ab1_A/1ab1_A_Bfactor.tsv ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ 4.88
3
+ 2.98
4
+ 3.33
5
+ 2.79
6
+ 2.21
7
+ 2.1
8
+ 3.68
9
+ 3.81
10
+ 3.33
11
+ 1.73
12
+ 2.77
13
+ 2.38
14
+ 1.68
15
+ 2.04
16
+ 2.09
17
+ 1.65
18
+ 2.57
19
+ 2.36
20
+ 2.38
21
+ 2.37
22
+ 2.1
23
+ 1.76
24
+ 2.2
25
+ 2.07
26
+ 2.09
27
+ 2.1
28
+ 2.56
29
+ 2.24
30
+ 2.59
31
+ 3.09
32
+ 3.98
33
+ 2.49
34
+ 2.86
35
+ 3.42
36
+ 2.9
37
+ 3.76
38
+ 7.34
39
+ 4.89
40
+ 4.87
41
+ 3.45
42
+ 5.14
43
+ 4.51
44
+ 3.5
45
+ 2.19
46
+ 2.63
47
+ 2.9
atlas_1000_analysis/1ab1_A/1ab1_A_Neq.tsv ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ T 1.0 1.0 1.0
3
+ T 1.0 1.0 1.0
4
+ C 1.0 1.0 1.028
5
+ C 1.043 1.268 1.186
6
+ P 1.017 1.182 1.132
7
+ S 1.297 1.59 1.494
8
+ I 1.141 1.142 1.151
9
+ V 1.0 1.0 1.0
10
+ A 1.0 1.0 1.0
11
+ R 1.0 1.0 1.0
12
+ S 1.0 1.0 1.0
13
+ N 1.0 1.0 1.0
14
+ F 1.0 1.0 1.0
15
+ N 1.0 1.0 1.0
16
+ V 1.0 1.0 1.0
17
+ C 1.0 1.0 1.0
18
+ R 1.0 1.0 1.0
19
+ L 1.0 1.0 1.0
20
+ P 1.021 1.04 1.03
21
+ G 1.007 1.009 1.006
22
+ T 1.017 1.021 1.016
23
+ S 1.0 1.0 1.0
24
+ E 1.0 1.0 1.0
25
+ A 1.0 1.0 1.0
26
+ I 1.0 1.0 1.0
27
+ C 1.0 1.0 1.0
28
+ A 1.0 1.0 1.0
29
+ T 1.0 1.0 1.0
30
+ Y 1.0 1.0 1.0
31
+ T 1.0 1.0 1.0
32
+ G 1.0 1.0 1.0
33
+ C 1.0 1.0 1.0
34
+ I 1.011 1.029 1.024
35
+ I 1.001 1.0 1.002
36
+ I 1.992 1.768 1.988
37
+ P 2.56 2.018 2.592
38
+ G 3.099 2.797 5.174
39
+ A 1.768 1.547 2.991
40
+ T 1.364 1.168 2.3
41
+ C 1.426 1.143 2.128
42
+ P 1.13 1.121 1.015
43
+ G 1.129 1.122 1.013
44
+ D 1.33 1.283 1.055
45
+ Y 1.674 3.711 2.553
46
+ A 1.0 1.0 1.0
47
+ N 1.0 1.0 1.0
atlas_1000_analysis/1ab1_A/1ab1_A_RMSD.tsv ADDED
@@ -0,0 +1,1002 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time RMSD_R1 RMSD_R2 RMSD_R3
2
+ 0.0 0.0 0.0 0.0
3
+ 0.1 0.88 0.59 0.52
4
+ 0.2 0.78 0.73 0.62
5
+ 0.3 0.68 0.7 0.46
6
+ 0.4 0.7 0.67 0.64
7
+ 0.5 0.63 0.69 0.63
8
+ 0.6 0.59 0.62 0.59
9
+ 0.7 0.61 0.6 0.48
10
+ 0.8 0.57 0.79 0.56
11
+ 0.9 0.45 0.61 0.75
12
+ 1.0 0.44 0.9 0.61
13
+ 1.1 0.97 0.83 0.82
14
+ 1.2 0.59 0.71 0.44
15
+ 1.3 0.59 0.53 0.66
16
+ 1.4 0.64 0.77 0.69
17
+ 1.5 0.65 0.67 0.54
18
+ 1.6 0.53 0.76 0.6
19
+ 1.7 0.51 0.83 0.67
20
+ 1.8 0.57 0.68 0.49
21
+ 1.9 0.68 0.51 0.48
22
+ 2.0 0.53 1.03 0.67
23
+ 2.1 0.52 0.59 0.64
24
+ 2.2 0.57 1.2 0.65
25
+ 2.3 0.57 0.94 0.7
26
+ 2.4 0.63 1.03 0.62
27
+ 2.5 0.85 0.74 0.83
28
+ 2.6 0.52 0.57 0.71
29
+ 2.7 0.66 0.85 0.72
30
+ 2.8 0.64 0.74 0.49
31
+ 2.9 0.62 0.52 0.56
32
+ 3.0 0.63 0.6 0.69
33
+ 3.1 1.06 0.77 0.68
34
+ 3.2 0.87 0.81 0.59
35
+ 3.3 0.58 0.86 0.64
36
+ 3.4 0.61 0.57 0.62
37
+ 3.5 0.9 0.57 0.57
38
+ 3.6 0.47 0.79 0.84
39
+ 3.7 0.74 0.53 0.72
40
+ 3.8 0.67 0.7 0.63
41
+ 3.9 0.68 0.58 0.61
42
+ 4.0 0.6 0.66 0.64
43
+ 4.1 0.52 0.65 0.61
44
+ 4.2 0.74 0.56 0.63
45
+ 4.3 0.88 0.49 0.64
46
+ 4.4 0.59 0.49 0.69
47
+ 4.5 0.66 0.63 0.67
48
+ 4.6 0.59 0.68 0.71
49
+ 4.7 0.81 0.69 0.78
50
+ 4.8 0.67 0.7 0.5
51
+ 4.9 0.55 0.53 0.54
52
+ 5.0 0.73 0.48 1.06
53
+ 5.1 0.67 0.47 0.64
54
+ 5.2 0.94 0.51 0.53
55
+ 5.3 0.62 0.53 0.64
56
+ 5.4 0.63 0.39 0.75
57
+ 5.5 0.68 0.5 0.61
58
+ 5.6 0.83 0.63 0.7
59
+ 5.7 0.63 0.73 0.68
60
+ 5.8 0.49 0.41 1.27
61
+ 5.9 0.61 0.6 0.47
62
+ 6.0 0.74 0.67 0.49
63
+ 6.1 0.79 0.74 0.88
64
+ 6.2 1.11 0.65 0.66
65
+ 6.3 0.9 0.62 0.82
66
+ 6.4 0.71 0.6 0.62
67
+ 6.5 0.66 0.62 0.58
68
+ 6.6 0.7 0.67 0.64
69
+ 6.7 0.79 0.63 0.61
70
+ 6.8 0.7 0.59 1.1
71
+ 6.9 0.65 0.64 0.52
72
+ 7.0 0.66 0.64 0.44
73
+ 7.1 0.6 0.6 0.56
74
+ 7.2 0.79 0.54 0.52
75
+ 7.3 0.63 0.76 0.62
76
+ 7.4 0.58 0.56 0.72
77
+ 7.5 0.69 0.5 0.67
78
+ 7.6 0.74 0.69 0.76
79
+ 7.7 0.56 0.58 0.49
80
+ 7.8 0.63 0.54 0.52
81
+ 7.9 0.67 0.95 0.72
82
+ 8.0 0.63 0.82 0.59
83
+ 8.1 0.76 0.67 0.72
84
+ 8.2 1.19 0.82 0.85
85
+ 8.3 0.97 1.14 0.73
86
+ 8.4 1.23 0.66 0.71
87
+ 8.5 1.28 0.54 0.6
88
+ 8.6 0.81 0.53 0.62
89
+ 8.7 1.04 0.57 0.63
90
+ 8.8 1.05 0.53 0.72
91
+ 8.9 1.49 0.82 0.62
92
+ 9.0 1.31 0.82 0.6
93
+ 9.1 1.43 0.83 0.62
94
+ 9.2 1.69 0.65 0.65
95
+ 9.3 1.48 0.8 0.58
96
+ 9.4 1.63 0.63 0.57
97
+ 9.5 1.45 0.61 0.5
98
+ 9.6 1.16 0.63 0.45
99
+ 9.7 0.71 0.63 0.59
100
+ 9.8 0.84 0.92 0.67
101
+ 9.9 0.87 0.6 0.58
102
+ 10.0 0.85 0.38 0.6
103
+ 10.1 1.23 0.5 0.63
104
+ 10.2 0.82 0.51 0.63
105
+ 10.3 0.67 0.68 0.65
106
+ 10.4 0.51 0.73 0.57
107
+ 10.5 0.61 0.58 0.71
108
+ 10.6 0.8 0.51 0.72
109
+ 10.7 1.14 0.76 0.65
110
+ 10.8 1.24 0.62 0.75
111
+ 10.9 0.98 0.96 0.6
112
+ 11.0 1.07 0.61 0.47
113
+ 11.1 1.09 0.6 0.52
114
+ 11.2 0.66 0.49 0.56
115
+ 11.3 0.9 0.75 0.58
116
+ 11.4 0.82 0.7 0.59
117
+ 11.5 0.96 0.46 0.64
118
+ 11.6 0.89 0.57 0.68
119
+ 11.7 0.58 0.55 0.72
120
+ 11.8 0.59 0.62 0.58
121
+ 11.9 0.57 0.58 0.61
122
+ 12.0 0.66 0.87 0.68
123
+ 12.1 0.77 0.52 0.62
124
+ 12.2 0.73 0.62 0.63
125
+ 12.3 0.77 0.72 0.71
126
+ 12.4 1.09 0.56 0.72
127
+ 12.5 0.7 0.62 0.5
128
+ 12.6 0.62 0.72 0.54
129
+ 12.7 0.87 0.55 0.64
130
+ 12.8 0.66 0.9 0.58
131
+ 12.9 1.02 0.88 0.56
132
+ 13.0 0.9 0.87 0.68
133
+ 13.1 0.91 0.72 0.8
134
+ 13.2 0.76 0.44 0.58
135
+ 13.3 0.8 0.72 0.65
136
+ 13.4 0.85 0.59 0.73
137
+ 13.5 0.63 0.88 0.75
138
+ 13.6 0.83 0.62 0.59
139
+ 13.7 0.76 0.52 0.61
140
+ 13.8 0.87 0.62 0.52
141
+ 13.9 0.71 0.58 0.76
142
+ 14.0 0.8 0.52 0.62
143
+ 14.1 0.69 0.74 0.81
144
+ 14.2 0.7 0.88 0.79
145
+ 14.3 1.12 0.67 0.62
146
+ 14.4 0.96 0.79 0.77
147
+ 14.5 0.69 0.81 0.63
148
+ 14.6 0.55 0.65 0.72
149
+ 14.7 0.73 0.61 0.69
150
+ 14.8 0.96 0.65 1.46
151
+ 14.9 0.85 0.8 0.55
152
+ 15.0 0.76 0.56 0.46
153
+ 15.1 0.79 0.56 0.6
154
+ 15.2 0.72 0.76 0.67
155
+ 15.3 0.76 0.63 0.77
156
+ 15.4 0.5 0.56 0.69
157
+ 15.5 0.63 0.53 0.63
158
+ 15.6 0.73 0.63 0.69
159
+ 15.7 0.58 0.59 0.57
160
+ 15.8 0.56 0.91 0.64
161
+ 15.9 0.66 0.75 0.68
162
+ 16.0 0.51 0.73 0.79
163
+ 16.1 0.76 0.68 0.72
164
+ 16.2 0.86 0.53 0.56
165
+ 16.3 0.55 0.7 0.84
166
+ 16.4 0.74 0.71 0.59
167
+ 16.5 0.7 0.79 0.84
168
+ 16.6 1.2 0.65 1.19
169
+ 16.7 1.03 0.74 0.91
170
+ 16.8 1.38 0.58 0.85
171
+ 16.9 0.68 0.52 1.1
172
+ 17.0 1.21 0.53 0.7
173
+ 17.1 1.34 0.73 0.65
174
+ 17.2 0.87 0.55 0.57
175
+ 17.3 1.19 1.01 0.51
176
+ 17.4 0.84 1.04 1.09
177
+ 17.5 1.0 1.21 0.68
178
+ 17.6 0.7 1.29 0.53
179
+ 17.7 0.65 0.97 0.82
180
+ 17.8 1.05 0.58 0.7
181
+ 17.9 0.65 0.61 0.65
182
+ 18.0 0.7 0.82 0.64
183
+ 18.1 0.76 0.71 0.52
184
+ 18.2 0.67 0.82 0.64
185
+ 18.3 0.86 0.77 0.72
186
+ 18.4 0.69 0.88 0.72
187
+ 18.5 0.74 0.84 0.55
188
+ 18.6 0.82 1.05 0.62
189
+ 18.7 0.68 0.83 0.46
190
+ 18.8 0.89 1.04 0.63
191
+ 18.9 0.82 0.81 0.57
192
+ 19.0 0.57 0.96 0.51
193
+ 19.1 0.77 0.71 0.47
194
+ 19.2 0.76 0.75 0.48
195
+ 19.3 0.51 0.79 0.65
196
+ 19.4 0.52 0.78 0.71
197
+ 19.5 0.61 0.95 0.56
198
+ 19.6 0.69 0.98 0.69
199
+ 19.7 0.55 0.87 0.71
200
+ 19.8 0.48 0.92 0.66
201
+ 19.9 0.62 1.05 1.05
202
+ 20.0 0.73 1.0 0.95
203
+ 20.1 0.71 0.82 0.7
204
+ 20.2 0.52 1.07 0.54
205
+ 20.3 0.62 1.11 0.73
206
+ 20.4 0.8 0.81 0.65
207
+ 20.5 0.66 0.78 0.75
208
+ 20.6 0.81 0.95 0.75
209
+ 20.7 0.63 0.91 0.69
210
+ 20.8 0.84 0.79 0.66
211
+ 20.9 0.62 0.61 0.51
212
+ 21.0 1.17 0.91 0.61
213
+ 21.1 0.62 1.13 0.56
214
+ 21.2 0.83 0.91 0.6
215
+ 21.3 0.79 1.17 0.76
216
+ 21.4 0.87 0.9 0.97
217
+ 21.5 0.72 0.88 0.51
218
+ 21.6 0.92 0.79 0.51
219
+ 21.7 1.18 0.81 0.47
220
+ 21.8 1.04 0.7 0.65
221
+ 21.9 1.22 1.0 0.53
222
+ 22.0 1.21 0.98 0.65
223
+ 22.1 1.06 0.79 0.64
224
+ 22.2 0.83 0.73 0.86
225
+ 22.3 0.81 0.87 0.73
226
+ 22.4 0.8 1.16 0.59
227
+ 22.5 0.9 0.69 0.66
228
+ 22.6 0.95 1.18 0.54
229
+ 22.7 0.49 1.26 0.56
230
+ 22.8 0.54 1.18 0.56
231
+ 22.9 0.69 0.77 0.61
232
+ 23.0 0.97 0.77 0.59
233
+ 23.1 0.53 0.77 0.85
234
+ 23.2 0.82 0.8 0.77
235
+ 23.3 1.15 0.63 0.51
236
+ 23.4 1.21 0.67 0.49
237
+ 23.5 0.66 0.81 0.83
238
+ 23.6 0.52 0.65 0.64
239
+ 23.7 0.84 0.68 0.89
240
+ 23.8 0.57 0.75 0.49
241
+ 23.9 0.62 0.82 0.67
242
+ 24.0 0.5 0.8 1.03
243
+ 24.1 0.74 0.7 0.92
244
+ 24.2 0.59 0.59 0.55
245
+ 24.3 0.54 0.79 0.71
246
+ 24.4 0.69 0.7 1.03
247
+ 24.5 0.58 0.64 1.06
248
+ 24.6 0.5 0.67 0.96
249
+ 24.7 0.58 0.78 0.67
250
+ 24.8 0.54 0.97 0.59
251
+ 24.9 0.56 0.73 0.66
252
+ 25.0 0.49 1.0 0.51
253
+ 25.1 0.59 0.88 0.45
254
+ 25.2 0.84 1.08 0.59
255
+ 25.3 0.7 1.18 0.59
256
+ 25.4 0.7 0.57 0.72
257
+ 25.5 0.71 0.69 0.56
258
+ 25.6 0.52 0.56 0.91
259
+ 25.7 1.03 0.53 0.54
260
+ 25.8 0.74 0.75 0.68
261
+ 25.9 1.02 0.5 0.73
262
+ 26.0 0.85 0.7 0.41
263
+ 26.1 0.57 0.5 0.57
264
+ 26.2 1.34 0.52 0.69
265
+ 26.3 1.19 0.45 0.65
266
+ 26.4 0.74 0.58 0.5
267
+ 26.5 0.87 0.59 0.63
268
+ 26.6 0.61 0.75 0.61
269
+ 26.7 0.82 0.61 0.53
270
+ 26.8 1.01 0.52 0.56
271
+ 26.9 0.71 0.6 0.58
272
+ 27.0 0.76 0.57 0.89
273
+ 27.1 0.6 0.59 0.64
274
+ 27.2 0.61 0.66 0.75
275
+ 27.3 0.58 0.9 0.62
276
+ 27.4 0.65 0.55 0.69
277
+ 27.5 0.7 0.66 0.78
278
+ 27.6 0.7 0.67 0.73
279
+ 27.7 0.91 0.62 0.68
280
+ 27.8 0.5 0.53 0.5
281
+ 27.9 0.71 0.62 0.59
282
+ 28.0 0.67 0.6 0.6
283
+ 28.1 0.7 0.82 0.7
284
+ 28.2 0.95 0.86 1.07
285
+ 28.3 0.77 0.49 0.68
286
+ 28.4 0.74 0.66 0.75
287
+ 28.5 0.65 0.75 0.71
288
+ 28.6 0.7 0.76 0.5
289
+ 28.7 0.78 0.75 0.72
290
+ 28.8 0.68 1.02 0.82
291
+ 28.9 0.93 0.59 0.54
292
+ 29.0 1.13 0.62 0.77
293
+ 29.1 1.13 0.55 0.45
294
+ 29.2 0.8 0.96 0.94
295
+ 29.3 0.71 0.94 0.75
296
+ 29.4 0.52 0.78 0.45
297
+ 29.5 1.4 0.62 0.51
298
+ 29.6 1.37 0.81 0.88
299
+ 29.7 0.97 0.5 0.59
300
+ 29.8 0.83 0.68 0.49
301
+ 29.9 1.41 0.86 0.47
302
+ 30.0 1.39 0.66 0.4
303
+ 30.1 0.78 0.81 0.59
304
+ 30.2 0.53 0.58 0.93
305
+ 30.3 0.85 0.86 0.48
306
+ 30.4 0.68 0.81 0.53
307
+ 30.5 0.78 0.93 0.56
308
+ 30.6 0.74 0.64 0.63
309
+ 30.7 1.18 0.59 0.63
310
+ 30.8 0.83 0.82 0.69
311
+ 30.9 0.66 0.59 1.09
312
+ 31.0 0.79 0.78 0.5
313
+ 31.1 0.59 0.83 0.74
314
+ 31.2 1.16 1.01 0.65
315
+ 31.3 0.82 0.8 0.55
316
+ 31.4 1.24 0.78 0.65
317
+ 31.5 0.68 0.73 0.65
318
+ 31.6 0.74 0.72 0.59
319
+ 31.7 0.85 0.66 0.63
320
+ 31.8 0.62 0.66 0.74
321
+ 31.9 0.76 0.94 0.63
322
+ 32.0 0.84 0.7 0.71
323
+ 32.1 0.88 0.7 0.68
324
+ 32.2 0.69 0.64 0.7
325
+ 32.3 0.84 0.56 1.01
326
+ 32.4 0.83 0.46 1.15
327
+ 32.5 0.74 0.62 0.77
328
+ 32.6 0.63 0.67 0.51
329
+ 32.7 1.11 0.91 0.67
330
+ 32.8 0.83 1.04 0.52
331
+ 32.9 0.67 1.05 0.76
332
+ 33.0 0.71 0.77 0.52
333
+ 33.1 1.14 0.62 0.93
334
+ 33.2 1.0 0.66 0.81
335
+ 33.3 0.57 0.83 0.7
336
+ 33.4 0.72 0.62 0.62
337
+ 33.5 0.76 0.54 0.7
338
+ 33.6 0.79 0.64 0.88
339
+ 33.7 0.57 0.74 1.12
340
+ 33.8 1.26 0.7 0.75
341
+ 33.9 0.56 0.68 0.79
342
+ 34.0 0.78 0.67 0.63
343
+ 34.1 1.14 0.48 0.62
344
+ 34.2 1.2 1.12 0.91
345
+ 34.3 0.74 1.1 0.78
346
+ 34.4 0.78 1.31 0.59
347
+ 34.5 0.61 1.34 0.52
348
+ 34.6 0.84 1.31 0.72
349
+ 34.7 0.78 1.34 0.68
350
+ 34.8 1.02 1.48 0.75
351
+ 34.9 0.89 1.65 0.57
352
+ 35.0 1.36 0.99 0.78
353
+ 35.1 0.99 0.93 0.64
354
+ 35.2 1.02 0.99 0.75
355
+ 35.3 0.92 0.63 0.65
356
+ 35.4 0.8 0.62 0.79
357
+ 35.5 0.94 0.58 1.09
358
+ 35.6 0.79 0.6 0.63
359
+ 35.7 0.67 0.6 0.45
360
+ 35.8 1.21 1.03 0.8
361
+ 35.9 0.71 0.84 0.68
362
+ 36.0 0.82 0.9 0.58
363
+ 36.1 0.74 0.72 0.74
364
+ 36.2 0.65 0.82 0.48
365
+ 36.3 0.73 0.48 0.6
366
+ 36.4 0.78 0.68 0.73
367
+ 36.5 0.77 0.72 0.69
368
+ 36.6 0.78 0.69 0.75
369
+ 36.7 0.75 0.56 0.93
370
+ 36.8 0.67 0.8 0.62
371
+ 36.9 0.78 0.46 0.64
372
+ 37.0 0.72 0.47 0.6
373
+ 37.1 0.67 0.63 0.57
374
+ 37.2 0.8 0.66 0.91
375
+ 37.3 0.71 0.77 0.67
376
+ 37.4 0.62 0.77 0.79
377
+ 37.5 0.64 0.76 0.75
378
+ 37.6 0.7 0.71 0.45
379
+ 37.7 0.75 0.63 0.59
380
+ 37.8 0.71 0.6 0.7
381
+ 37.9 0.75 0.52 0.57
382
+ 38.0 0.66 0.75 0.66
383
+ 38.1 0.6 0.66 0.76
384
+ 38.2 0.66 0.52 0.64
385
+ 38.3 0.59 0.82 0.43
386
+ 38.4 0.56 0.77 0.59
387
+ 38.5 0.99 0.65 0.55
388
+ 38.6 0.73 0.64 0.64
389
+ 38.7 0.7 0.85 0.58
390
+ 38.8 0.64 0.56 0.63
391
+ 38.9 0.67 0.66 0.65
392
+ 39.0 0.66 0.92 0.6
393
+ 39.1 0.63 0.58 0.61
394
+ 39.2 0.79 0.69 0.72
395
+ 39.3 0.77 0.84 0.83
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847
+ 84.5 0.88 1.2 1.2
848
+ 84.6 0.69 0.89 1.75
849
+ 84.7 0.61 0.93 1.41
850
+ 84.8 0.58 1.25 0.87
851
+ 84.9 0.78 1.04 1.48
852
+ 85.0 0.42 1.07 1.0
853
+ 85.1 0.84 0.74 1.17
854
+ 85.2 0.6 1.36 1.3
855
+ 85.3 0.68 1.24 1.32
856
+ 85.4 0.82 1.44 1.22
857
+ 85.5 0.63 1.37 1.13
858
+ 85.6 0.52 1.41 1.29
859
+ 85.7 0.54 0.8 1.15
860
+ 85.8 0.45 1.3 1.32
861
+ 85.9 0.67 1.04 0.87
862
+ 86.0 0.53 1.06 1.16
863
+ 86.1 0.67 0.78 0.96
864
+ 86.2 0.83 1.5 1.41
865
+ 86.3 0.69 1.25 1.64
866
+ 86.4 0.74 1.86 1.71
867
+ 86.5 0.83 1.85 1.3
868
+ 86.6 0.87 1.09 1.12
869
+ 86.7 0.68 0.99 1.18
870
+ 86.8 0.79 1.03 1.26
871
+ 86.9 0.64 1.18 1.52
872
+ 87.0 0.76 1.06 1.06
873
+ 87.1 0.61 0.87 1.11
874
+ 87.2 0.67 1.03 1.36
875
+ 87.3 0.8 1.42 1.13
876
+ 87.4 0.62 1.16 1.55
877
+ 87.5 0.61 1.56 1.56
878
+ 87.6 0.61 1.05 1.42
879
+ 87.7 0.49 1.36 1.08
880
+ 87.8 0.82 0.77 1.33
881
+ 87.9 1.34 1.01 1.11
882
+ 88.0 1.0 0.91 1.3
883
+ 88.1 1.14 0.99 1.32
884
+ 88.2 1.33 1.22 1.42
885
+ 88.3 1.52 1.1 1.67
886
+ 88.4 1.14 1.2 1.21
887
+ 88.5 1.11 1.61 1.62
888
+ 88.6 0.86 1.01 1.41
889
+ 88.7 0.8 1.5 1.44
890
+ 88.8 0.73 1.49 1.66
891
+ 88.9 0.89 1.02 1.45
892
+ 89.0 0.85 0.92 1.26
893
+ 89.1 1.09 1.18 1.28
894
+ 89.2 1.11 1.11 1.43
895
+ 89.3 0.91 1.13 1.17
896
+ 89.4 0.92 1.67 1.38
897
+ 89.5 0.7 1.09 1.48
898
+ 89.6 0.87 0.82 1.44
899
+ 89.7 0.59 0.92 1.23
900
+ 89.8 0.54 0.95 1.21
901
+ 89.9 0.79 0.99 1.63
902
+ 90.0 0.87 1.37 1.74
903
+ 90.1 0.74 1.26 1.29
904
+ 90.2 1.41 1.41 1.11
905
+ 90.3 1.38 1.14 1.17
906
+ 90.4 1.31 1.02 1.24
907
+ 90.5 1.44 1.04 1.21
908
+ 90.6 1.53 1.05 1.09
909
+ 90.7 1.17 0.95 1.42
910
+ 90.8 1.13 0.9 1.26
911
+ 90.9 1.51 1.55 1.06
912
+ 91.0 0.95 1.37 1.2
913
+ 91.1 1.09 1.26 1.43
914
+ 91.2 0.84 1.16 1.38
915
+ 91.3 1.33 1.36 1.28
916
+ 91.4 0.8 1.09 1.47
917
+ 91.5 0.59 1.36 1.53
918
+ 91.6 0.99 1.07 1.38
919
+ 91.7 1.29 1.27 1.18
920
+ 91.8 0.56 0.82 1.5
921
+ 91.9 0.67 0.92 1.59
922
+ 92.0 0.63 0.74 1.36
923
+ 92.1 0.59 0.7 1.09
924
+ 92.2 0.63 0.95 1.31
925
+ 92.3 0.94 0.98 1.19
926
+ 92.4 0.66 0.88 1.18
927
+ 92.5 0.66 1.37 1.29
928
+ 92.6 0.63 1.37 1.15
929
+ 92.7 0.72 0.93 1.18
930
+ 92.8 0.56 0.68 1.35
931
+ 92.9 0.62 0.96 1.13
932
+ 93.0 0.99 1.31 1.22
933
+ 93.1 1.2 0.89 1.29
934
+ 93.2 1.7 1.04 0.97
935
+ 93.3 1.4 0.97 0.87
936
+ 93.4 1.28 0.9 1.3
937
+ 93.5 1.05 0.98 1.13
938
+ 93.6 0.54 0.95 1.15
939
+ 93.7 0.83 0.78 1.14
940
+ 93.8 0.97 0.78 1.18
941
+ 93.9 1.07 0.78 1.27
942
+ 94.0 1.06 0.73 1.28
943
+ 94.1 1.1 0.99 1.3
944
+ 94.2 0.98 1.13 1.3
945
+ 94.3 0.81 0.96 1.22
946
+ 94.4 0.96 0.94 1.39
947
+ 94.5 0.66 1.05 1.85
948
+ 94.6 0.52 1.0 1.25
949
+ 94.7 0.76 1.14 1.33
950
+ 94.8 0.76 0.8 1.0
951
+ 94.9 0.7 0.75 1.46
952
+ 95.0 0.56 1.45 1.44
953
+ 95.1 0.77 1.0 0.89
954
+ 95.2 0.6 1.26 1.13
955
+ 95.3 0.83 1.22 1.1
956
+ 95.4 0.6 0.99 0.83
957
+ 95.5 0.61 1.03 1.15
958
+ 95.6 0.71 0.96 1.13
959
+ 95.7 0.8 1.01 0.99
960
+ 95.8 0.81 1.4 1.15
961
+ 95.9 0.51 1.23 0.94
962
+ 96.0 0.5 1.46 0.92
963
+ 96.1 0.59 1.42 1.15
964
+ 96.2 0.52 1.16 1.15
965
+ 96.3 0.9 1.12 0.89
966
+ 96.4 0.95 1.22 1.08
967
+ 96.5 0.86 1.38 1.55
968
+ 96.6 0.59 1.12 1.07
969
+ 96.7 0.62 0.74 1.0
970
+ 96.8 0.75 0.77 1.01
971
+ 96.9 0.62 1.04 1.12
972
+ 97.0 0.59 0.87 0.84
973
+ 97.1 0.72 0.78 0.99
974
+ 97.2 0.78 1.24 1.23
975
+ 97.3 0.98 1.21 1.16
976
+ 97.4 0.61 1.38 1.09
977
+ 97.5 0.86 1.88 1.2
978
+ 97.6 0.61 2.16 1.22
979
+ 97.7 0.74 1.03 1.32
980
+ 97.8 0.5 1.18 1.65
981
+ 97.9 0.78 1.08 1.38
982
+ 98.0 0.71 1.11 1.67
983
+ 98.1 0.8 1.21 1.06
984
+ 98.2 0.95 0.94 0.96
985
+ 98.3 0.64 0.92 1.6
986
+ 98.4 0.8 0.81 1.14
987
+ 98.5 0.53 1.05 0.9
988
+ 98.6 0.67 1.09 1.26
989
+ 98.7 0.66 0.91 1.29
990
+ 98.8 0.67 0.89 0.89
991
+ 98.9 0.72 1.23 1.19
992
+ 99.0 0.86 0.94 1.31
993
+ 99.1 0.66 1.2 1.37
994
+ 99.2 0.73 1.47 1.0
995
+ 99.3 0.74 1.18 1.07
996
+ 99.4 0.66 1.53 1.28
997
+ 99.5 0.73 0.94 1.06
998
+ 99.6 0.57 0.99 1.2
999
+ 99.7 0.7 1.22 1.36
1000
+ 99.8 0.88 1.04 0.78
1001
+ 99.9 0.6 1.19 0.98
1002
+ 100.0 0.86 1.63 1.37
atlas_1000_analysis/1ab1_A/1ab1_A_RMSF.tsv ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ T 0.74 0.89 0.83
3
+ T 0.63 0.7 0.73
4
+ C 0.45 0.5 0.49
5
+ C 0.39 0.47 0.45
6
+ P 0.47 0.65 0.53
7
+ S 0.48 0.6 0.51
8
+ I 0.52 0.61 0.53
9
+ V 0.49 0.55 0.48
10
+ A 0.38 0.43 0.38
11
+ R 0.35 0.4 0.36
12
+ S 0.4 0.43 0.4
13
+ N 0.35 0.37 0.36
14
+ F 0.31 0.32 0.31
15
+ N 0.42 0.44 0.42
16
+ V 0.45 0.44 0.43
17
+ C 0.36 0.38 0.36
18
+ R 0.46 0.49 0.47
19
+ L 0.66 0.71 0.68
20
+ P 0.78 0.86 0.81
21
+ G 0.78 0.86 0.82
22
+ T 0.59 0.64 0.62
23
+ S 0.66 0.68 0.67
24
+ E 0.55 0.57 0.56
25
+ A 0.62 0.63 0.62
26
+ I 0.54 0.56 0.56
27
+ C 0.33 0.35 0.35
28
+ A 0.42 0.45 0.44
29
+ T 0.55 0.62 0.62
30
+ Y 0.53 0.61 0.59
31
+ T 0.45 0.51 0.51
32
+ G 0.55 0.66 0.64
33
+ C 0.47 0.56 0.54
34
+ I 0.58 0.66 0.65
35
+ I 0.69 0.75 0.81
36
+ I 0.75 0.79 0.83
37
+ P 0.98 1.04 1.07
38
+ G 1.14 1.11 1.29
39
+ A 1.14 1.21 1.65
40
+ T 0.95 1.13 1.15
41
+ C 0.59 0.66 0.62
42
+ P 0.9 1.06 0.93
43
+ G 1.25 1.41 1.15
44
+ D 1.06 1.26 1.07
45
+ Y 0.71 0.83 0.59
46
+ A 0.88 0.99 0.79
47
+ N 0.53 1.53 1.27
atlas_1000_analysis/1ab1_A/1ab1_A_contacts.tsv ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ T 0 0 0 0 - - - -
3
+ T 0 0 0 0 - - - -
4
+ C 0 0 0 0 - - - -
5
+ C 0 0 0 0 - - - -
6
+ P 0 0 0 0 - - - -
7
+ S 0 0 0 0 - - - -
8
+ I 0 0 0 0 - - - -
9
+ V 0 0 0 0 - - - -
10
+ A 0 0 0 0 - - - -
11
+ R 0 0 0 0 - - - -
12
+ S 0 0 0 0 - - - -
13
+ N 0 0 0 0 - - - -
14
+ F 0 0 0 0 - - - -
15
+ N 0 0 0 0 - - - -
16
+ V 0 0 0 0 - - - -
17
+ C 0 0 0 0 - - - -
18
+ R 0 0 0 0 - - - -
19
+ L 0 0 0 0 - - - -
20
+ P 0 0 0 0 - - - -
21
+ G 0 0 0 0 - - - -
22
+ T 0 0 0 0 - - - -
23
+ S 0 0 0 0 - - - -
24
+ E 0 0 0 0 - - - -
25
+ A 0 0 0 0 - - - -
26
+ I 0 0 0 0 - - - -
27
+ C 0 0 0 0 - - - -
28
+ A 0 0 0 0 - - - -
29
+ T 0 0 0 0 - - - -
30
+ Y 0 0 0 0 - - - -
31
+ T 0 0 0 0 - - - -
32
+ G 0 0 0 0 - - - -
33
+ C 0 0 0 0 - - - -
34
+ I 0 0 0 0 - - - -
35
+ I 0 0 0 0 - - - -
36
+ I 0 0 0 0 - - - -
37
+ P 0 0 0 0 - - - -
38
+ G 0 0 0 0 - - - -
39
+ A 0 0 0 0 - - - -
40
+ T 0 0 0 0 - - - -
41
+ C 0 0 0 0 - - - -
42
+ P 0 0 0 0 - - - -
43
+ G 0 0 0 0 - - - -
44
+ D 0 0 0 0 - - - -
45
+ Y 0 0 0 0 - - - -
46
+ A 0 0 0 0 - - - -
47
+ N 0 1 0 0 - A:EOH,66 - -
atlas_1000_analysis/1ab1_A/1ab1_A_corresp.tsv ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ T T 1 1 1 0 0 0 0 0
3
+ T T 2 2 2 0 0 0 0 0
4
+ C C 3 3 3 0 0 0 0 0
5
+ C C 4 4 4 0 0 0 0 0
6
+ P P 5 5 5 0 0 0 0 0
7
+ S S 6 6 6 0 0 0 0 0
8
+ I I 7 7 7 0 0 0 0 0
9
+ V V 8 8 8 0 0 0 0 0
10
+ A A 9 9 9 0 0 0 0 0
11
+ R R 10 10 10 0 0 0 0 0
12
+ S S 11 11 11 0 0 0 0 0
13
+ N N 12 12 12 0 0 0 0 0
14
+ F F 13 13 13 0 0 0 0 0
15
+ N N 14 14 14 0 0 0 0 0
16
+ V V 15 15 15 0 0 0 0 0
17
+ C C 16 16 16 0 0 0 0 0
18
+ R R 17 17 17 0 0 0 0 0
19
+ L L 18 18 18 0 0 0 0 0
20
+ P P 19 19 19 0 0 0 0 0
21
+ G G 20 20 20 0 0 0 0 0
22
+ T T 21 21 21 0 0 0 0 0
23
+ S S 22 22 22 0 0 0 0 0
24
+ E E 23 23 23 0 0 0 0 0
25
+ A A 24 24 24 0 0 0 0 0
26
+ I I 25 25 25 0 0 0 0 0
27
+ C C 26 26 26 0 0 0 0 0
28
+ A A 27 27 27 0 0 0 0 0
29
+ T T 28 28 28 0 0 0 0 0
30
+ Y Y 29 29 29 0 0 0 0 0
31
+ T T 30 30 30 0 0 0 0 0
32
+ G G 31 31 31 0 0 0 0 0
33
+ C C 32 32 32 0 0 0 0 0
34
+ I I 33 33 33 0 0 0 0 0
35
+ I I 34 34 34 0 0 0 0 0
36
+ I I 35 35 35 0 0 0 0 0
37
+ P P 36 36 36 0 0 0 0 0
38
+ G G 37 37 37 0 0 0 0 0
39
+ A A 38 38 38 0 0 0 0 0
40
+ T T 39 39 39 0 0 0 0 0
41
+ C C 40 40 40 0 0 0 0 0
42
+ P P 41 41 41 0 0 0 0 0
43
+ G G 42 42 42 0 0 0 0 0
44
+ D D 43 43 43 0 0 0 0 0
45
+ Y Y 44 44 44 0 0 0 0 0
46
+ A A 45 45 45 0 0 0 0 0
47
+ N N 46 46 46 0 0 0 0 0
atlas_1000_analysis/1ab1_A/1ab1_A_gyrate.tsv ADDED
@@ -0,0 +1,1001 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 9.77 9.82 9.7
3
+ 0.2 9.75 9.52 9.69
4
+ 0.3 9.81 9.75 9.73
5
+ 0.4 9.86 9.62 9.76
6
+ 0.5 9.71 9.7 9.67
7
+ 0.6 9.79 9.6 9.8
8
+ 0.7 9.73 9.72 9.64
9
+ 0.8 9.73 9.85 9.77
10
+ 0.9 9.73 9.81 9.75
11
+ 1.0 9.57 9.53 9.85
12
+ 1.1 9.81 9.72 9.86
13
+ 1.2 9.65 9.68 9.7
14
+ 1.3 9.66 9.56 9.78
15
+ 1.4 9.61 9.72 9.77
16
+ 1.5 9.68 9.72 9.65
17
+ 1.6 9.68 9.75 9.62
18
+ 1.7 9.62 9.78 9.84
19
+ 1.8 9.64 9.79 9.67
20
+ 1.9 9.72 9.64 9.58
21
+ 2.0 9.78 9.84 9.74
22
+ 2.1 9.73 9.72 9.61
23
+ 2.2 9.72 9.65 9.71
24
+ 2.3 9.81 9.82 9.75
25
+ 2.4 9.85 9.83 9.85
26
+ 2.5 9.88 9.89 9.86
27
+ 2.6 9.75 9.74 9.99
28
+ 2.7 9.8 9.68 9.78
29
+ 2.8 9.75 9.87 9.72
30
+ 2.9 9.78 9.64 9.74
31
+ 3.0 9.61 9.67 9.78
32
+ 3.1 9.66 9.72 9.77
33
+ 3.2 9.74 9.81 9.84
34
+ 3.3 9.78 9.83 9.72
35
+ 3.4 9.77 9.76 9.8
36
+ 3.5 9.7 9.86 9.64
37
+ 3.6 9.63 9.8 9.73
38
+ 3.7 9.81 9.65 9.62
39
+ 3.8 9.72 9.91 9.73
40
+ 3.9 9.72 9.72 9.63
41
+ 4.0 9.65 9.79 9.8
42
+ 4.1 9.75 9.73 9.72
43
+ 4.2 9.65 9.84 9.71
44
+ 4.3 9.73 9.71 9.71
45
+ 4.4 9.85 9.78 9.64
46
+ 4.5 9.8 9.79 9.66
47
+ 4.6 9.73 9.81 9.9
48
+ 4.7 9.86 9.77 9.82
49
+ 4.8 9.8 9.74 9.75
50
+ 4.9 9.79 9.72 9.77
51
+ 5.0 9.8 9.72 9.72
52
+ 5.1 9.82 9.81 9.77
53
+ 5.2 9.61 9.67 9.73
54
+ 5.3 9.74 9.71 9.69
55
+ 5.4 9.74 9.62 9.84
56
+ 5.5 9.69 9.76 9.88
57
+ 5.6 9.67 9.73 9.72
58
+ 5.7 9.71 9.74 9.67
59
+ 5.8 9.71 9.75 9.62
60
+ 5.9 9.75 9.82 9.72
61
+ 6.0 9.87 9.88 9.68
62
+ 6.1 9.78 9.9 9.64
63
+ 6.2 9.98 9.73 9.62
64
+ 6.3 9.63 9.77 9.69
65
+ 6.4 9.66 9.76 9.69
66
+ 6.5 9.65 9.71 9.62
67
+ 6.6 9.66 9.75 9.71
68
+ 6.7 9.64 9.71 9.68
69
+ 6.8 9.84 9.68 9.84
70
+ 6.9 9.75 9.64 9.77
71
+ 7.0 9.74 9.78 9.7
72
+ 7.1 9.74 9.67 9.72
73
+ 7.2 9.87 9.76 9.76
74
+ 7.3 9.68 9.64 9.78
75
+ 7.4 9.71 9.71 9.69
76
+ 7.5 9.65 9.69 9.77
77
+ 7.6 9.6 9.77 9.83
78
+ 7.7 9.72 9.79 9.59
79
+ 7.8 9.65 9.68 9.74
80
+ 7.9 9.64 9.87 9.83
81
+ 8.0 9.75 9.92 9.75
82
+ 8.1 9.6 9.65 9.88
83
+ 8.2 9.71 9.77 9.88
84
+ 8.3 9.74 9.77 9.82
85
+ 8.4 9.56 9.68 9.87
86
+ 8.5 9.62 9.7 9.73
87
+ 8.6 9.64 9.77 9.65
88
+ 8.7 9.75 9.64 9.76
89
+ 8.8 9.83 9.73 9.77
90
+ 8.9 9.71 9.84 9.67
91
+ 9.0 9.74 9.7 9.72
92
+ 9.1 9.76 9.78 9.69
93
+ 9.2 9.73 9.62 9.81
94
+ 9.3 9.71 9.69 9.74
95
+ 9.4 9.67 9.71 9.76
96
+ 9.5 9.72 9.77 9.76
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+ 99.6 9.62 9.91 9.65
998
+ 99.7 9.59 9.86 9.87
999
+ 99.8 9.76 9.77 9.76
1000
+ 99.9 9.59 9.8 9.7
1001
+ 100.0 9.73 9.84 9.74
atlas_1000_analysis/1ab1_A/1ab1_A_pLDDT.tsv ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
+ T 90.91
3
+ T 93.42
4
+ C 95.82
5
+ C 96.58
6
+ P 95.97
7
+ S 96.65
8
+ I 96.05
9
+ V 96.93
10
+ A 96.92
11
+ R 96.2
12
+ S 97.03
13
+ N 97.27
14
+ F 96.71
15
+ N 96.21
16
+ V 97.51
17
+ C 97.28
18
+ R 96.67
19
+ L 96.95
20
+ P 96.3
21
+ G 95.71
22
+ T 96.61
23
+ S 96.17
24
+ E 94.82
25
+ A 95.8
26
+ I 96.64
27
+ C 97.21
28
+ A 96.8
29
+ T 96.88
30
+ Y 96.41
31
+ T 96.39
32
+ G 95.61
33
+ C 96.54
34
+ I 95.88
35
+ I 95.2
36
+ I 94.25
37
+ P 90.67
38
+ G 88.69
39
+ A 88.12
40
+ T 92.29
41
+ C 93.36
42
+ P 92.81
43
+ G 92.2
44
+ D 91.7
45
+ Y 92.38
46
+ A 87.61
47
+ N 82.62
atlas_1000_analysis/1ab1_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/1ab1_A/extract.done ADDED
@@ -0,0 +1 @@
 
 
1
+ ok
atlas_1000_analysis/1dzf_A/1dzf_A.pdb ADDED
The diff for this file is too large to render. See raw diff
 
atlas_1000_analysis/1dzf_A/1dzf_A_Bfactor.tsv ADDED
@@ -0,0 +1,216 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ ""
3
+ ""
4
+ ""
5
+ ""
6
+ 53.45
7
+ 48.57
8
+ 47.16
9
+ 36.99
10
+ 25.78
11
+ 24.66
12
+ 23.18
13
+ 20.06
14
+ 18.23
15
+ 19.27
16
+ 15.68
17
+ 14.07
18
+ 16.99
19
+ 15.41
20
+ 13.68
21
+ 15.39
22
+ 18.04
23
+ 17.86
24
+ 15.28
25
+ 17.87
26
+ 17.12
27
+ 15.74
28
+ 14.82
29
+ 14.95
30
+ 17.3
31
+ 20.1
32
+ 21.16
33
+ 25.29
34
+ 29.15
35
+ 25.35
36
+ 18.95
37
+ 22.17
38
+ 23.38
39
+ 23.96
40
+ 23.57
41
+ 24.87
42
+ 24.93
43
+ 23.46
44
+ 23.8
45
+ 23.48
46
+ 24.46
47
+ 21.26
48
+ 25.11
49
+ 29.88
50
+ 37.09
51
+ 38.78
52
+ 32.96
53
+ 27.57
54
+ 23.59
55
+ 20.23
56
+ 18.98
57
+ 22.28
58
+ 18.14
59
+ 19.12
60
+ 24.57
61
+ 17.57
62
+ 18.46
63
+ 14.62
64
+ 15.82
65
+ 14.93
66
+ 15.02
67
+ 18.87
68
+ 20.79
69
+ 17.92
70
+ 19.02
71
+ 23.75
72
+ 20.61
73
+ 21.97
74
+ 23.53
75
+ 23.63
76
+ 19.85
77
+ 16.61
78
+ 16.17
79
+ 16.96
80
+ 16.26
81
+ 16.01
82
+ 21.13
83
+ 18.83
84
+ 23.39
85
+ 27.44
86
+ 31.56
87
+ 32.74
88
+ 28.9
89
+ 22.21
90
+ 21.33
91
+ 23.17
92
+ 24.56
93
+ 19.66
94
+ 18.51
95
+ 17.86
96
+ 16.11
97
+ 15.0
98
+ 16.43
99
+ 16.62
100
+ 14.53
101
+ 17.69
102
+ 20.6
103
+ 17.81
104
+ 19.83
105
+ 20.24
106
+ 15.31
107
+ 17.98
108
+ 18.74
109
+ 18.25
110
+ 17.7
111
+ 17.27
112
+ 16.52
113
+ 20.4
114
+ 20.72
115
+ 22.51
116
+ 21.59
117
+ 24.46
118
+ 30.71
119
+ 32.84
120
+ 29.12
121
+ 26.62
122
+ 28.6
123
+ 27.15
124
+ 27.06
125
+ 29.22
126
+ 28.45
127
+ 25.11
128
+ 26.52
129
+ 30.55
130
+ 32.06
131
+ 25.36
132
+ 23.24
133
+ 19.5
134
+ 19.84
135
+ 18.67
136
+ 18.41
137
+ 23.12
138
+ 22.77
139
+ 23.05
140
+ 22.68
141
+ 19.01
142
+ 18.64
143
+ 18.54
144
+ 17.18
145
+ 22.54
146
+ 24.09
147
+ 29.96
148
+ 34.85
149
+ 33.32
150
+ 30.25
151
+ 22.41
152
+ 20.23
153
+ 18.55
154
+ 17.93
155
+ 20.54
156
+ 18.52
157
+ 18.07
158
+ 19.38
159
+ 25.03
160
+ 24.59
161
+ 23.5
162
+ 24.97
163
+ 29.54
164
+ 26.68
165
+ 22.9
166
+ 27.22
167
+ 35.66
168
+ 38.56
169
+ 38.69
170
+ 40.97
171
+ 40.97
172
+ 38.89
173
+ 35.34
174
+ 34.07
175
+ 31.22
176
+ 24.72
177
+ 21.11
178
+ 19.9
179
+ 20.49
180
+ 22.76
181
+ 23.99
182
+ 23.21
183
+ 19.97
184
+ 19.76
185
+ 18.67
186
+ 18.74
187
+ 19.79
188
+ 16.68
189
+ 15.73
190
+ 18.99
191
+ 20.9
192
+ 21.49
193
+ 22.4
194
+ 19.75
195
+ 17.62
196
+ 17.29
197
+ 14.83
198
+ 16.96
199
+ 16.23
200
+ 18.95
201
+ 23.04
202
+ 27.25
203
+ 31.8
204
+ 43.61
205
+ 51.63
206
+ 51.51
207
+ 49.08
208
+ 45.76
209
+ 42.85
210
+ 27.9
211
+ 20.3
212
+ 18.66
213
+ 17.33
214
+ 19.51
215
+ 22.05
216
+ 32.75
atlas_1000_analysis/1dzf_A/1dzf_A_Neq.tsv ADDED
@@ -0,0 +1,216 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ M 1.0 1.0 1.0
3
+ D 1.0 1.0 1.0
4
+ Q 3.641 1.542 2.181
5
+ E 3.187 1.469 1.889
6
+ N 2.523 1.261 1.886
7
+ E 2.071 1.086 1.895
8
+ R 1.946 1.0 1.018
9
+ N 1.0 1.0 1.0
10
+ I 1.0 1.0 1.0
11
+ S 1.0 1.0 1.0
12
+ R 1.0 1.0 1.0
13
+ L 1.0 1.0 1.0
14
+ W 1.0 1.0 1.0
15
+ R 1.0 1.0 1.0
16
+ A 1.0 1.0 1.0
17
+ F 1.0 1.0 1.0
18
+ R 1.0 1.0 1.0
19
+ T 1.0 1.0 1.0
20
+ V 1.0 1.0 1.0
21
+ K 1.0 1.0 1.0
22
+ E 1.0 1.0 1.0
23
+ M 1.0 1.0 1.0
24
+ V 1.0 1.0 1.0
25
+ K 1.0 1.0 1.0
26
+ D 1.0 1.0 1.0
27
+ R 1.001 1.0 1.0
28
+ G 1.0 1.0 1.0
29
+ Y 1.001 1.0 1.004
30
+ F 1.005 1.01 1.003
31
+ I 1.0 1.0 1.0
32
+ T 1.0 1.0 1.0
33
+ Q 1.0 1.0 1.0
34
+ E 1.0 1.0 1.0
35
+ E 1.0 1.0 1.0
36
+ V 1.361 1.666 1.18
37
+ E 2.469 1.734 2.42
38
+ L 1.804 1.981 1.637
39
+ P 1.041 1.216 1.028
40
+ L 1.0 1.0 1.0
41
+ E 1.0 1.0 1.0
42
+ D 1.0 1.0 1.0
43
+ F 1.0 1.0 1.001
44
+ K 1.0 1.001 1.001
45
+ A 1.0 1.0 1.001
46
+ K 1.003 1.005 1.0
47
+ Y 3.162 3.03 3.224
48
+ C 1.004 1.001 1.002
49
+ D 1.022 1.038 1.026
50
+ S 1.191 1.187 1.172
51
+ M 1.085 1.085 1.088
52
+ G 1.0 1.0 1.0
53
+ R 1.0 1.0 1.0
54
+ P 1.0 1.0 1.001
55
+ Q 1.024 1.02 1.013
56
+ R 1.003 1.001 1.003
57
+ K 1.002 1.001 1.003
58
+ M 1.0 1.007 1.0
59
+ M 1.612 1.77 1.653
60
+ S 1.228 1.229 1.218
61
+ F 1.0 1.027 1.0
62
+ Q 1.0 1.0 1.0
63
+ A 1.0 1.0 1.0
64
+ N 1.0 1.0 1.0
65
+ P 1.001 1.002 1.001
66
+ T 1.0 1.0 1.0
67
+ E 1.0 1.0 1.0
68
+ E 1.0 1.0 1.0
69
+ S 1.0 1.0 1.0
70
+ I 1.0 1.001 1.0
71
+ S 1.001 1.001 1.056
72
+ K 2.219 1.825 2.563
73
+ F 1.364 1.105 1.207
74
+ P 2.447 2.029 2.381
75
+ D 1.779 2.472 2.154
76
+ M 1.111 2.024 1.1
77
+ G 1.044 1.79 1.135
78
+ S 1.064 1.914 1.028
79
+ L 1.014 1.023 1.016
80
+ W 1.0 1.0 1.0
81
+ V 1.0 1.0 1.0
82
+ E 1.0 1.0 1.0
83
+ F 1.0 1.0 1.0
84
+ C 1.003 1.004 1.001
85
+ D 1.001 1.004 1.001
86
+ E 1.935 2.071 1.905
87
+ P 1.023 1.128 1.031
88
+ S 2.282 2.13 2.303
89
+ V 1.004 1.011 1.009
90
+ G 1.0 1.002 1.0
91
+ V 1.0 1.0 1.0
92
+ K 1.0 1.001 1.0
93
+ T 1.0 1.0 1.0
94
+ M 1.0 1.0 1.0
95
+ K 1.0 1.0 1.0
96
+ T 1.0 1.0 1.0
97
+ F 1.0 1.0 1.0
98
+ V 1.0 1.0 1.0
99
+ I 1.0 1.0 1.0
100
+ H 1.0 1.0 1.0
101
+ I 1.0 1.0 1.0
102
+ Q 1.0 1.0 1.0
103
+ E 1.0 1.0 1.0
104
+ K 1.0 1.0 1.0
105
+ N 1.0 1.0 1.0
106
+ F 1.01 1.004 1.007
107
+ Q 1.0 1.0 1.0
108
+ T 1.54 1.357 1.533
109
+ G 1.0 1.0 1.0
110
+ I 1.0 1.0 1.0
111
+ F 1.001 1.0 1.0
112
+ V 1.0 1.0 1.0
113
+ Y 1.002 1.001 1.008
114
+ Q 1.012 1.981 1.022
115
+ N 1.123 2.608 1.143
116
+ N 1.198 1.169 1.404
117
+ I 1.015 1.999 1.013
118
+ T 1.0 1.0 1.0
119
+ P 1.0 1.0 1.0
120
+ S 1.0 1.0 1.0
121
+ A 1.0 1.0 1.0
122
+ M 1.0 1.0 1.0
123
+ K 1.0 1.0 1.0
124
+ L 1.0 1.0 1.0
125
+ V 2.07 2.163 1.707
126
+ P 3.762 3.955 3.008
127
+ S 1.618 1.512 1.31
128
+ I 1.873 1.943 1.473
129
+ P 1.316 1.183 1.248
130
+ P 1.029 1.009 1.065
131
+ A 1.095 1.113 1.111
132
+ T 1.043 1.024 1.067
133
+ I 1.004 1.002 1.008
134
+ E 1.0 1.0 1.0
135
+ T 1.0 1.0 1.0
136
+ F 1.0 1.0 1.0
137
+ N 1.0 1.0 1.0
138
+ E 1.0 1.0 1.0
139
+ A 1.0 1.0 1.0
140
+ A 1.0 1.0 1.0
141
+ L 1.0 1.0 1.001
142
+ V 1.258 1.174 1.651
143
+ V 1.907 2.33 1.676
144
+ N 1.334 1.727 1.966
145
+ I 1.856 1.007 1.561
146
+ T 3.369 1.064 1.858
147
+ H 2.796 2.456 3.292
148
+ H 2.571 2.486 2.827
149
+ E 1.133 1.173 1.116
150
+ L 1.913 2.078 1.725
151
+ V 1.282 1.682 1.066
152
+ P 1.147 1.821 1.003
153
+ K 1.011 1.644 1.001
154
+ H 1.0 1.58 1.0
155
+ I 1.0 1.463 1.0
156
+ R 1.018 1.027 1.005
157
+ L 1.0 1.001 1.001
158
+ S 1.0 1.0 1.0
159
+ S 1.0 1.0 1.0
160
+ D 1.0 1.0 1.0
161
+ E 1.0 1.0 1.0
162
+ K 1.0 1.0 1.0
163
+ R 1.0 1.0 1.0
164
+ E 1.0 1.0 1.0
165
+ L 1.0 1.0 1.0
166
+ L 1.0 1.0 1.0
167
+ K 1.0 1.0 1.0
168
+ R 1.0 1.0 1.0
169
+ Y 1.0 1.0 1.0
170
+ R 1.0 1.0 1.0
171
+ L 1.0 1.017 1.0
172
+ K 1.0 1.101 1.0
173
+ E 1.0 1.107 1.0
174
+ S 1.0 1.0 1.0
175
+ Q 2.446 2.999 2.694
176
+ L 1.018 1.026 1.032
177
+ P 1.001 1.001 1.0
178
+ R 1.0 1.0 1.0
179
+ I 1.0 1.0 1.0
180
+ Q 1.004 1.015 1.001
181
+ R 1.007 1.023 1.001
182
+ A 1.865 1.75 1.873
183
+ D 2.251 3.088 1.689
184
+ P 1.276 1.183 1.002
185
+ V 1.036 1.044 1.0
186
+ A 1.043 1.049 1.0
187
+ L 1.0 1.0 1.0
188
+ Y 1.0 1.0 1.0
189
+ L 1.0 1.0 1.0
190
+ G 1.0 1.0 1.0
191
+ L 1.0 1.0 1.0
192
+ K 1.053 1.067 1.016
193
+ R 1.0 1.0 1.0
194
+ G 1.008 1.0 1.028
195
+ E 1.0 1.0 1.0
196
+ V 1.028 1.002 1.012
197
+ V 1.0 1.0 1.0
198
+ K 1.001 1.0 1.0
199
+ I 1.0 1.005 1.0
200
+ I 1.001 1.003 1.002
201
+ R 1.048 1.552 2.133
202
+ K 1.794 1.651 2.988
203
+ S 5.238 1.978 4.755
204
+ E 4.396 4.94 4.583
205
+ T 3.874 7.305 1.799
206
+ S 5.984 5.688 1.821
207
+ G 4.925 6.651 1.971
208
+ R 3.402 3.293 1.976
209
+ Y 3.065 1.313 1.679
210
+ A 1.828 1.356 1.148
211
+ S 1.657 1.108 2.0
212
+ Y 1.001 1.0 1.0
213
+ R 1.015 1.0 1.0
214
+ I 1.002 1.019 1.002
215
+ C 1.0 1.0 1.0
216
+ M 1.0 1.0 1.0
atlas_1000_analysis/1dzf_A/1dzf_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 1.23 1.29 1.26
4
+ 0.2 1.34 1.23 1.33
5
+ 0.3 1.53 1.39 1.22
6
+ 0.4 1.88 1.46 1.61
7
+ 0.5 1.86 1.49 1.4
8
+ 0.6 1.64 1.49 1.18
9
+ 0.7 1.62 1.62 1.57
10
+ 0.8 1.71 1.63 1.73
11
+ 0.9 1.89 1.83 1.73
12
+ 1.0 2.09 1.53 1.84
13
+ 1.1 2.01 1.86 1.64
14
+ 1.2 1.66 1.65 1.49
15
+ 1.3 1.65 2.03 1.27
16
+ 1.4 1.82 1.52 1.26
17
+ 1.5 1.56 1.67 1.3
18
+ 1.6 1.35 1.92 1.36
19
+ 1.7 1.36 1.71 1.31
20
+ 1.8 1.63 1.51 1.38
21
+ 1.9 1.54 1.35 1.36
22
+ 2.0 1.57 1.48 1.32
23
+ 2.1 1.6 1.44 1.53
24
+ 2.2 1.6 1.51 1.29
25
+ 2.3 2.25 1.56 1.39
26
+ 2.4 2.49 1.42 1.44
27
+ 2.5 2.57 1.63 1.4
28
+ 2.6 2.35 1.33 1.23
29
+ 2.7 2.43 1.23 1.57
30
+ 2.8 2.67 1.5 1.65
31
+ 2.9 2.61 1.44 1.65
32
+ 3.0 3.16 1.67 1.75
33
+ 3.1 2.69 1.75 1.92
34
+ 3.2 2.77 1.49 2.0
35
+ 3.3 2.74 1.87 1.73
36
+ 3.4 2.64 1.52 1.96
37
+ 3.5 2.62 1.43 1.53
38
+ 3.6 2.56 1.68 1.49
39
+ 3.7 2.59 1.55 1.55
40
+ 3.8 2.18 1.64 1.66
41
+ 3.9 2.4 1.83 1.65
42
+ 4.0 2.28 1.74 1.7
43
+ 4.1 2.69 1.94 1.36
44
+ 4.2 2.58 1.68 1.34
45
+ 4.3 2.41 1.9 1.43
46
+ 4.4 2.85 1.64 1.62
47
+ 4.5 2.28 2.03 1.53
48
+ 4.6 2.14 2.27 1.54
49
+ 4.7 2.31 1.82 1.44
50
+ 4.8 1.99 2.27 1.96
51
+ 4.9 2.06 2.2 1.71
52
+ 5.0 2.31 2.49 1.59
53
+ 5.1 2.34 2.39 1.91
54
+ 5.2 2.07 2.49 1.75
55
+ 5.3 2.14 2.15 1.77
56
+ 5.4 2.36 2.23 2.03
57
+ 5.5 2.23 2.06 1.9
58
+ 5.6 2.05 2.65 1.88
59
+ 5.7 2.04 2.82 1.81
60
+ 5.8 2.55 2.53 2.32
61
+ 5.9 2.31 2.66 1.64
62
+ 6.0 2.06 2.64 1.96
63
+ 6.1 1.91 2.31 1.63
64
+ 6.2 2.23 2.8 1.98
65
+ 6.3 2.12 2.54 1.94
66
+ 6.4 2.09 2.75 2.25
67
+ 6.5 1.99 2.52 1.97
68
+ 6.6 2.03 2.35 1.89
69
+ 6.7 1.93 2.29 1.77
70
+ 6.8 1.99 2.18 1.9
71
+ 6.9 1.97 2.36 2.01
72
+ 7.0 1.98 2.42 1.96
73
+ 7.1 2.38 2.21 2.04
74
+ 7.2 2.15 2.61 2.09
75
+ 7.3 1.92 2.37 1.98
76
+ 7.4 2.18 2.49 2.33
77
+ 7.5 2.04 2.19 2.29
78
+ 7.6 2.12 2.24 2.2
79
+ 7.7 1.99 2.14 1.95
80
+ 7.8 2.45 2.52 2.16
81
+ 7.9 2.34 2.27 2.01
82
+ 8.0 2.02 2.09 1.86
83
+ 8.1 2.11 1.97 2.3
84
+ 8.2 2.16 1.81 1.88
85
+ 8.3 2.2 1.93 2.15
86
+ 8.4 2.13 2.03 1.96
87
+ 8.5 1.74 2.03 2.28
88
+ 8.6 1.71 1.96 1.91
89
+ 8.7 1.77 1.88 2.22
90
+ 8.8 2.24 1.98 2.0
91
+ 8.9 1.98 2.28 1.78
92
+ 9.0 1.82 2.13 2.07
93
+ 9.1 1.95 2.0 1.83
94
+ 9.2 2.09 2.17 1.96
95
+ 9.3 2.05 2.21 1.93
96
+ 9.4 1.83 1.97 2.21
97
+ 9.5 1.85 1.87 1.9
98
+ 9.6 2.13 2.09 1.92
99
+ 9.7 2.05 1.86 1.67
100
+ 9.8 2.0 1.81 1.83
101
+ 9.9 2.45 1.86 1.84
102
+ 10.0 2.42 2.11 2.07
103
+ 10.1 2.44 2.29 1.87
104
+ 10.2 2.16 2.29 1.88
105
+ 10.3 2.16 2.46 1.96
106
+ 10.4 1.93 1.92 2.12
107
+ 10.5 2.03 2.55 2.16
108
+ 10.6 1.8 2.55 2.27
109
+ 10.7 1.81 2.79 2.32
110
+ 10.8 2.07 2.55 2.29
111
+ 10.9 1.79 2.66 2.22
112
+ 11.0 1.65 2.33 1.7
113
+ 11.1 1.81 2.36 1.57
114
+ 11.2 1.85 2.35 1.97
115
+ 11.3 1.81 2.2 1.6
116
+ 11.4 1.79 2.22 1.97
117
+ 11.5 1.92 2.21 1.62
118
+ 11.6 1.8 2.06 1.74
119
+ 11.7 2.26 1.91 1.81
120
+ 11.8 1.85 1.94 1.91
121
+ 11.9 1.94 2.2 2.1
122
+ 12.0 2.07 1.81 1.75
123
+ 12.1 2.0 1.77 1.87
124
+ 12.2 1.89 1.84 2.02
125
+ 12.3 1.99 1.99 2.15
126
+ 12.4 2.01 1.93 2.18
127
+ 12.5 2.38 2.07 1.88
128
+ 12.6 2.0 2.44 1.77
129
+ 12.7 2.01 2.09 2.25
130
+ 12.8 1.93 2.37 1.84
131
+ 12.9 1.74 2.48 1.63
132
+ 13.0 2.06 2.32 1.49
133
+ 13.1 1.98 2.27 1.66
134
+ 13.2 1.94 1.95 1.53
135
+ 13.3 1.94 2.3 1.57
136
+ 13.4 1.96 2.08 1.37
137
+ 13.5 2.28 2.13 1.33
138
+ 13.6 2.46 1.93 1.69
139
+ 13.7 2.21 2.21 2.03
140
+ 13.8 2.18 2.0 2.19
141
+ 13.9 2.56 2.14 1.86
142
+ 14.0 2.32 2.2 1.93
143
+ 14.1 2.35 2.07 1.52
144
+ 14.2 2.4 2.24 1.76
145
+ 14.3 2.28 2.38 1.89
146
+ 14.4 1.78 2.26 2.15
147
+ 14.5 2.1 2.0 2.2
148
+ 14.6 2.15 2.26 1.89
149
+ 14.7 2.33 2.28 2.13
150
+ 14.8 2.14 2.26 2.03
151
+ 14.9 2.18 2.23 1.98
152
+ 15.0 2.37 2.06 2.35
153
+ 15.1 2.04 2.22 1.86
154
+ 15.2 2.15 2.16 1.92
155
+ 15.3 2.29 2.02 1.95
156
+ 15.4 2.62 2.22 2.04
157
+ 15.5 2.68 2.29 1.85
158
+ 15.6 2.58 2.4 1.74
159
+ 15.7 2.9 2.53 1.89
160
+ 15.8 2.46 2.57 1.65
161
+ 15.9 2.39 2.43 1.84
162
+ 16.0 2.72 2.42 2.09
163
+ 16.1 2.56 2.4 2.15
164
+ 16.2 2.44 2.56 1.89
165
+ 16.3 2.58 2.52 2.15
166
+ 16.4 2.25 2.62 2.01
167
+ 16.5 2.48 2.12 1.83
168
+ 16.6 2.63 2.79 2.07
169
+ 16.7 2.47 2.42 1.85
170
+ 16.8 2.44 2.72 1.91
171
+ 16.9 2.59 2.64 2.33
172
+ 17.0 2.73 2.79 1.91
173
+ 17.1 2.53 2.77 2.06
174
+ 17.2 2.58 2.64 1.51
175
+ 17.3 2.7 2.47 1.78
176
+ 17.4 2.54 2.26 1.66
177
+ 17.5 2.5 2.18 1.82
178
+ 17.6 2.31 2.2 2.05
179
+ 17.7 2.25 2.08 2.07
180
+ 17.8 2.37 2.3 1.78
181
+ 17.9 2.6 2.49 1.54
182
+ 18.0 2.36 2.69 1.61
183
+ 18.1 2.38 2.19 1.66
184
+ 18.2 2.55 2.13 1.92
185
+ 18.3 2.43 2.44 1.78
186
+ 18.4 2.31 2.18 1.86
187
+ 18.5 2.46 2.59 1.67
188
+ 18.6 2.42 2.5 1.85
189
+ 18.7 1.8 2.23 1.77
190
+ 18.8 1.95 2.34 1.96
191
+ 18.9 1.7 2.44 2.11
192
+ 19.0 2.43 2.09 1.75
193
+ 19.1 2.47 1.89 1.68
194
+ 19.2 2.64 2.38 1.65
195
+ 19.3 2.52 2.03 1.74
196
+ 19.4 2.56 1.89 2.13
197
+ 19.5 2.49 2.23 2.19
198
+ 19.6 2.58 2.02 2.17
199
+ 19.7 2.37 2.34 2.11
200
+ 19.8 2.61 2.34 1.69
201
+ 19.9 2.6 2.21 1.91
202
+ 20.0 2.64 2.06 1.59
203
+ 20.1 2.92 1.96 1.82
204
+ 20.2 2.88 2.07 2.08
205
+ 20.3 2.71 1.98 1.75
206
+ 20.4 2.87 2.07 1.73
207
+ 20.5 2.26 1.81 1.72
208
+ 20.6 2.68 2.3 1.96
209
+ 20.7 2.97 1.99 1.68
210
+ 20.8 2.95 1.95 1.78
211
+ 20.9 2.82 2.28 1.68
212
+ 21.0 2.58 1.96 1.83
213
+ 21.1 2.56 2.0 2.04
214
+ 21.2 2.24 1.79 1.92
215
+ 21.3 2.44 1.76 1.75
216
+ 21.4 2.59 1.77 1.93
217
+ 21.5 2.32 2.16 2.02
218
+ 21.6 2.4 2.01 2.17
219
+ 21.7 2.49 1.82 2.45
220
+ 21.8 2.65 1.84 2.25
221
+ 21.9 2.58 1.93 2.49
222
+ 22.0 2.39 1.89 2.22
223
+ 22.1 2.32 2.24 2.23
224
+ 22.2 2.78 2.09 2.2
225
+ 22.3 2.69 2.03 2.47
226
+ 22.4 2.67 2.1 2.18
227
+ 22.5 2.52 2.1 2.17
228
+ 22.6 2.41 2.0 2.09
229
+ 22.7 2.49 1.93 2.03
230
+ 22.8 2.49 2.16 2.25
231
+ 22.9 2.5 1.78 2.04
232
+ 23.0 2.72 2.17 2.37
233
+ 23.1 2.7 1.9 2.38
234
+ 23.2 2.64 1.83 2.5
235
+ 23.3 2.52 2.16 2.05
236
+ 23.4 2.4 1.8 2.05
237
+ 23.5 2.45 2.02 2.48
238
+ 23.6 2.42 2.11 2.4
239
+ 23.7 2.65 2.09 2.04
240
+ 23.8 2.48 1.94 2.72
241
+ 23.9 2.52 2.05 2.59
242
+ 24.0 2.46 1.71 2.53
243
+ 24.1 2.4 2.0 2.16
244
+ 24.2 2.25 1.98 2.1
245
+ 24.3 2.37 1.85 1.83
246
+ 24.4 2.23 1.89 1.86
247
+ 24.5 2.31 1.94 2.19
248
+ 24.6 2.27 1.99 2.57
249
+ 24.7 2.35 1.94 2.61
250
+ 24.8 2.21 1.96 2.67
251
+ 24.9 2.12 1.78 2.56
252
+ 25.0 2.14 1.82 2.68
253
+ 25.1 2.0 1.8 2.54
254
+ 25.2 2.21 1.94 2.33
255
+ 25.3 2.1 1.97 2.46
256
+ 25.4 2.27 1.81 2.57
257
+ 25.5 2.37 2.01 2.55
258
+ 25.6 2.14 1.92 2.55
259
+ 25.7 2.29 2.2 2.47
260
+ 25.8 2.25 2.09 2.32
261
+ 25.9 2.24 1.99 2.46
262
+ 26.0 2.36 1.72 2.27
263
+ 26.1 2.34 1.76 2.33
264
+ 26.2 2.17 2.37 2.66
265
+ 26.3 2.23 1.89 2.64
266
+ 26.4 2.18 1.83 2.03
267
+ 26.5 2.17 2.11 2.15
268
+ 26.6 2.23 2.19 2.25
269
+ 26.7 2.11 1.93 2.12
270
+ 26.8 2.3 1.95 2.26
271
+ 26.9 1.9 1.95 2.22
272
+ 27.0 2.3 2.15 2.45
273
+ 27.1 2.1 2.27 2.41
274
+ 27.2 2.31 1.98 1.89
275
+ 27.3 2.33 1.98 1.74
276
+ 27.4 2.37 1.78 2.22
277
+ 27.5 2.24 1.82 2.48
278
+ 27.6 2.21 1.67 2.33
279
+ 27.7 2.42 1.65 2.21
280
+ 27.8 2.01 1.51 1.95
281
+ 27.9 2.39 1.97 2.28
282
+ 28.0 2.07 1.61 2.41
283
+ 28.1 2.21 1.68 2.51
284
+ 28.2 2.4 1.78 2.47
285
+ 28.3 2.3 1.92 2.39
286
+ 28.4 2.37 1.74 2.26
287
+ 28.5 2.23 1.7 2.18
288
+ 28.6 2.42 1.74 2.04
289
+ 28.7 2.14 1.78 2.21
290
+ 28.8 2.04 1.77 2.5
291
+ 28.9 2.11 1.82 2.63
292
+ 29.0 2.03 1.81 2.53
293
+ 29.1 1.85 2.08 2.53
294
+ 29.2 2.1 2.01 2.49
295
+ 29.3 2.16 1.86 2.59
296
+ 29.4 1.91 1.94 2.61
297
+ 29.5 2.09 2.19 2.46
298
+ 29.6 2.0 2.03 2.87
299
+ 29.7 2.37 1.95 2.5
300
+ 29.8 2.53 2.28 2.55
301
+ 29.9 2.14 2.04 2.33
302
+ 30.0 2.15 1.92 2.29
303
+ 30.1 2.14 1.87 2.77
304
+ 30.2 1.9 2.04 2.63
305
+ 30.3 2.21 1.88 2.35
306
+ 30.4 2.36 1.88 3.14
307
+ 30.5 2.26 1.71 2.62
308
+ 30.6 2.23 2.16 2.38
309
+ 30.7 2.4 2.22 2.52
310
+ 30.8 2.5 2.06 2.37
311
+ 30.9 2.1 1.76 2.09
312
+ 31.0 1.96 2.14 2.57
313
+ 31.1 2.1 1.8 2.54
314
+ 31.2 2.01 1.92 2.14
315
+ 31.3 2.06 1.75 2.32
316
+ 31.4 2.02 1.63 2.37
317
+ 31.5 2.25 1.74 2.23
318
+ 31.6 2.2 2.07 2.49
319
+ 31.7 2.32 2.24 2.41
320
+ 31.8 2.09 2.03 2.27
321
+ 31.9 2.25 1.98 2.3
322
+ 32.0 2.2 2.08 2.76
323
+ 32.1 2.12 1.94 2.63
324
+ 32.2 2.3 1.9 2.55
325
+ 32.3 2.12 1.92 2.75
326
+ 32.4 2.25 1.73 2.57
327
+ 32.5 2.31 1.87 2.89
328
+ 32.6 2.67 2.04 2.71
329
+ 32.7 2.4 1.92 2.58
330
+ 32.8 2.8 2.16 2.63
331
+ 32.9 2.92 2.28 2.45
332
+ 33.0 2.46 2.33 2.67
333
+ 33.1 2.5 2.1 2.41
334
+ 33.2 2.66 1.95 2.73
335
+ 33.3 2.58 2.29 2.19
336
+ 33.4 2.53 1.92 2.51
337
+ 33.5 2.71 1.96 2.34
338
+ 33.6 2.83 2.51 2.81
339
+ 33.7 2.61 2.28 2.7
340
+ 33.8 2.79 2.08 2.82
341
+ 33.9 2.44 2.34 2.76
342
+ 34.0 2.6 1.87 2.94
343
+ 34.1 2.76 2.06 2.53
344
+ 34.2 2.47 2.21 2.57
345
+ 34.3 2.62 2.04 2.53
346
+ 34.4 2.98 1.91 2.87
347
+ 34.5 2.58 2.37 3.18
348
+ 34.6 2.71 2.43 3.2
349
+ 34.7 2.46 2.05 2.71
350
+ 34.8 2.56 2.44 2.68
351
+ 34.9 2.7 2.44 2.67
352
+ 35.0 2.64 2.24 2.82
353
+ 35.1 2.93 2.43 2.82
354
+ 35.2 2.77 2.18 3.19
355
+ 35.3 2.55 2.1 3.1
356
+ 35.4 2.37 2.43 2.95
357
+ 35.5 2.35 2.19 2.75
358
+ 35.6 2.51 2.19 2.73
359
+ 35.7 2.75 2.17 2.9
360
+ 35.8 2.63 1.9 2.95
361
+ 35.9 2.68 2.31 3.13
362
+ 36.0 2.51 2.04 2.55
363
+ 36.1 2.43 2.35 2.44
364
+ 36.2 2.65 2.18 2.73
365
+ 36.3 2.69 2.13 2.1
366
+ 36.4 2.53 2.03 2.55
367
+ 36.5 2.45 2.04 2.38
368
+ 36.6 2.7 2.29 2.38
369
+ 36.7 2.39 2.09 2.55
370
+ 36.8 2.81 2.35 2.53
371
+ 36.9 2.75 2.11 2.49
372
+ 37.0 2.9 2.04 2.12
373
+ 37.1 2.29 1.95 1.69
374
+ 37.2 2.69 2.01 2.02
375
+ 37.3 3.02 1.67 2.19
376
+ 37.4 2.77 1.74 2.28
377
+ 37.5 3.15 1.98 2.25
378
+ 37.6 2.79 2.19 2.38
379
+ 37.7 2.37 2.03 2.28
380
+ 37.8 2.49 1.95 2.81
381
+ 37.9 2.61 2.24 2.27
382
+ 38.0 2.98 2.4 2.48
383
+ 38.1 3.01 2.55 2.84
384
+ 38.2 2.91 2.35 2.47
385
+ 38.3 2.44 2.62 2.36
386
+ 38.4 2.3 2.59 2.42
387
+ 38.5 2.83 2.68 2.34
388
+ 38.6 2.97 2.28 2.24
389
+ 38.7 2.69 2.54 2.02
390
+ 38.8 2.58 2.73 2.15
391
+ 38.9 2.75 2.52 2.18
392
+ 39.0 2.56 2.75 2.52
393
+ 39.1 2.83 2.43 2.5
394
+ 39.2 2.52 2.42 2.53
395
+ 39.3 2.63 2.77 2.73
396
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+ 84.5 2.42 2.54 2.22
848
+ 84.6 2.3 2.3 2.37
849
+ 84.7 2.39 2.81 2.62
850
+ 84.8 2.44 2.58 2.46
851
+ 84.9 2.51 2.4 2.39
852
+ 85.0 2.39 2.44 2.25
853
+ 85.1 2.53 2.4 2.21
854
+ 85.2 2.43 2.2 2.54
855
+ 85.3 2.41 2.31 2.14
856
+ 85.4 2.38 2.4 2.29
857
+ 85.5 2.44 2.31 2.22
858
+ 85.6 2.31 2.44 2.12
859
+ 85.7 2.68 2.41 2.2
860
+ 85.8 2.49 2.13 2.12
861
+ 85.9 2.53 2.47 2.24
862
+ 86.0 2.45 2.31 2.32
863
+ 86.1 2.5 2.49 2.32
864
+ 86.2 2.51 2.45 2.29
865
+ 86.3 2.53 2.36 2.25
866
+ 86.4 2.52 2.59 1.87
867
+ 86.5 2.35 2.16 2.02
868
+ 86.6 2.47 2.62 1.8
869
+ 86.7 2.58 2.29 2.04
870
+ 86.8 2.67 2.27 1.96
871
+ 86.9 2.74 2.65 1.96
872
+ 87.0 2.74 2.49 2.13
873
+ 87.1 2.59 2.61 1.93
874
+ 87.2 2.64 2.7 1.94
875
+ 87.3 2.52 2.41 2.04
876
+ 87.4 2.55 2.36 1.92
877
+ 87.5 2.45 2.34 2.17
878
+ 87.6 2.59 2.47 2.4
879
+ 87.7 2.52 2.38 2.14
880
+ 87.8 2.54 2.32 2.34
881
+ 87.9 2.98 2.44 2.4
882
+ 88.0 2.42 2.25 2.32
883
+ 88.1 2.59 2.3 2.12
884
+ 88.2 2.65 2.43 2.35
885
+ 88.3 2.53 1.98 2.23
886
+ 88.4 2.62 2.32 2.22
887
+ 88.5 2.75 2.22 2.17
888
+ 88.6 2.7 2.31 2.05
889
+ 88.7 2.75 2.14 2.16
890
+ 88.8 3.02 2.46 2.19
891
+ 88.9 2.8 2.2 1.95
892
+ 89.0 2.59 2.3 2.41
893
+ 89.1 2.55 2.17 2.48
894
+ 89.2 2.5 2.41 2.2
895
+ 89.3 2.52 2.29 2.28
896
+ 89.4 2.34 2.42 2.3
897
+ 89.5 2.43 2.3 2.51
898
+ 89.6 2.6 2.38 2.02
899
+ 89.7 2.69 2.38 2.28
900
+ 89.8 2.59 2.47 2.49
901
+ 89.9 2.5 2.07 2.49
902
+ 90.0 2.4 2.18 2.41
903
+ 90.1 2.55 2.47 2.82
904
+ 90.2 2.73 2.21 2.64
905
+ 90.3 2.49 2.5 2.5
906
+ 90.4 2.51 2.22 2.53
907
+ 90.5 2.57 2.22 2.3
908
+ 90.6 2.56 2.28 2.26
909
+ 90.7 2.65 2.28 2.42
910
+ 90.8 2.48 2.34 2.16
911
+ 90.9 2.58 2.3 2.33
912
+ 91.0 2.74 2.35 2.35
913
+ 91.1 2.75 2.28 2.49
914
+ 91.2 2.72 2.52 2.08
915
+ 91.3 2.76 2.18 2.1
916
+ 91.4 2.76 2.22 2.25
917
+ 91.5 2.74 2.3 2.26
918
+ 91.6 2.79 2.62 2.45
919
+ 91.7 2.75 2.28 2.6
920
+ 91.8 2.72 2.46 2.36
921
+ 91.9 2.82 2.23 2.33
922
+ 92.0 2.76 2.24 2.28
923
+ 92.1 2.6 2.51 2.27
924
+ 92.2 2.81 2.23 2.24
925
+ 92.3 2.78 2.63 2.22
926
+ 92.4 2.7 2.18 2.35
927
+ 92.5 2.5 2.17 2.35
928
+ 92.6 2.89 2.43 2.33
929
+ 92.7 2.97 2.21 2.7
930
+ 92.8 2.88 2.12 2.68
931
+ 92.9 2.74 2.27 2.61
932
+ 93.0 2.7 2.09 2.71
933
+ 93.1 2.94 2.03 2.62
934
+ 93.2 2.77 2.02 2.68
935
+ 93.3 2.91 2.21 2.5
936
+ 93.4 2.81 2.07 2.61
937
+ 93.5 2.66 2.29 2.77
938
+ 93.6 2.97 2.43 2.97
939
+ 93.7 2.69 2.38 2.84
940
+ 93.8 2.63 2.1 2.93
941
+ 93.9 2.98 2.05 3.12
942
+ 94.0 2.85 2.25 3.02
943
+ 94.1 2.78 2.17 2.81
944
+ 94.2 2.85 2.16 2.82
945
+ 94.3 2.85 2.25 2.49
946
+ 94.4 2.6 2.31 2.85
947
+ 94.5 2.65 2.02 2.85
948
+ 94.6 2.82 2.08 3.04
949
+ 94.7 2.81 2.11 2.82
950
+ 94.8 2.5 1.98 3.08
951
+ 94.9 2.67 2.11 2.88
952
+ 95.0 2.56 2.24 2.81
953
+ 95.1 2.55 1.8 2.75
954
+ 95.2 2.52 2.1 2.78
955
+ 95.3 2.73 2.16 2.71
956
+ 95.4 2.65 2.01 2.88
957
+ 95.5 2.65 2.19 2.45
958
+ 95.6 2.66 2.22 2.92
959
+ 95.7 2.73 2.05 2.69
960
+ 95.8 2.51 1.94 2.6
961
+ 95.9 2.76 2.3 2.99
962
+ 96.0 2.83 2.04 2.95
963
+ 96.1 2.61 1.99 2.73
964
+ 96.2 2.75 2.16 2.55
965
+ 96.3 2.81 1.96 2.47
966
+ 96.4 2.88 1.89 2.41
967
+ 96.5 2.65 1.9 2.7
968
+ 96.6 2.76 1.75 2.9
969
+ 96.7 2.58 2.0 3.03
970
+ 96.8 2.94 2.11 2.75
971
+ 96.9 2.84 2.25 2.76
972
+ 97.0 2.76 2.12 2.76
973
+ 97.1 2.73 2.04 2.58
974
+ 97.2 2.51 2.17 2.59
975
+ 97.3 2.59 2.18 2.62
976
+ 97.4 2.62 2.09 2.88
977
+ 97.5 2.71 2.04 2.75
978
+ 97.6 2.79 1.96 3.09
979
+ 97.7 2.68 1.94 2.79
980
+ 97.8 2.68 2.25 2.81
981
+ 97.9 2.65 2.11 2.85
982
+ 98.0 2.48 2.0 2.61
983
+ 98.1 2.85 2.17 3.02
984
+ 98.2 2.82 2.07 3.26
985
+ 98.3 2.8 2.06 2.79
986
+ 98.4 2.58 2.27 2.78
987
+ 98.5 2.56 2.24 2.84
988
+ 98.6 2.53 2.23 2.73
989
+ 98.7 2.59 2.51 3.11
990
+ 98.8 2.77 2.25 3.28
991
+ 98.9 2.6 2.61 3.25
992
+ 99.0 2.56 2.48 3.0
993
+ 99.1 2.63 2.37 2.87
994
+ 99.2 2.82 2.33 2.92
995
+ 99.3 2.68 2.73 3.12
996
+ 99.4 2.37 2.28 3.08
997
+ 99.5 2.5 2.28 2.91
998
+ 99.6 2.65 2.2 3.22
999
+ 99.7 2.58 2.26 3.44
1000
+ 99.8 2.48 2.36 3.19
1001
+ 99.9 2.7 2.24 2.91
1002
+ 100.0 2.73 2.24 3.08
atlas_1000_analysis/1dzf_A/1dzf_A_RMSF.tsv ADDED
@@ -0,0 +1,216 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ M 8.62 4.74 8.15
3
+ D 6.81 3.37 6.54
4
+ Q 5.21 2.12 4.06
5
+ E 2.9 1.63 2.37
6
+ N 2.18 1.38 1.71
7
+ E 1.87 1.11 1.47
8
+ R 1.79 0.98 1.36
9
+ N 1.5 0.86 1.14
10
+ I 1.32 0.7 0.98
11
+ S 1.4 0.72 1.06
12
+ R 1.28 0.69 0.98
13
+ L 1.04 0.56 0.78
14
+ W 1.07 0.56 0.83
15
+ R 1.15 0.63 0.94
16
+ A 0.96 0.58 0.77
17
+ F 0.84 0.52 0.66
18
+ R 0.98 0.59 0.79
19
+ T 0.97 0.59 0.8
20
+ V 0.76 0.55 0.63
21
+ K 0.77 0.56 0.66
22
+ E 0.96 0.63 0.82
23
+ M 0.91 0.64 0.79
24
+ V 0.75 0.63 0.71
25
+ K 0.87 0.72 0.84
26
+ D 1.02 0.75 0.96
27
+ R 0.94 0.71 0.88
28
+ G 0.91 0.76 0.91
29
+ Y 0.75 0.7 0.81
30
+ F 0.84 0.85 0.92
31
+ I 0.9 0.91 0.95
32
+ T 1.16 1.06 1.12
33
+ Q 1.34 1.14 1.24
34
+ E 1.37 1.08 1.21
35
+ E 1.25 0.95 1.12
36
+ V 1.21 0.92 1.18
37
+ E 1.4 1.08 1.29
38
+ L 1.3 0.86 1.17
39
+ P 1.46 0.91 1.28
40
+ L 1.42 0.83 1.17
41
+ E 1.57 0.96 1.3
42
+ D 1.46 0.91 1.25
43
+ F 1.24 0.73 1.03
44
+ K 1.37 0.85 1.12
45
+ A 1.5 1.03 1.28
46
+ K 1.33 1.03 1.2
47
+ Y 1.21 0.84 0.98
48
+ C 1.42 0.92 1.12
49
+ D 1.78 1.17 1.38
50
+ S 2.46 1.62 1.91
51
+ M 2.42 1.54 1.8
52
+ G 2.06 1.32 1.56
53
+ R 1.52 1.1 1.23
54
+ P 1.23 0.96 1.02
55
+ Q 1.03 0.91 0.92
56
+ R 0.8 0.7 0.76
57
+ K 0.91 0.95 0.89
58
+ M 0.93 0.84 0.89
59
+ M 0.76 0.61 0.67
60
+ S 0.57 0.52 0.54
61
+ F 0.55 0.54 0.57
62
+ Q 0.6 0.58 0.66
63
+ A 0.71 0.66 0.8
64
+ N 0.84 0.76 0.96
65
+ P 0.89 0.72 0.91
66
+ T 1.22 0.82 1.09
67
+ E 1.31 0.98 1.42
68
+ E 1.27 1.06 1.46
69
+ S 0.98 0.8 1.2
70
+ I 1.0 0.84 1.36
71
+ S 1.16 1.01 1.73
72
+ K 1.09 0.94 1.62
73
+ F 1.02 0.88 1.81
74
+ P 1.54 1.25 2.41
75
+ D 1.46 1.31 2.25
76
+ M 0.91 0.9 1.34
77
+ G 0.87 0.78 1.06
78
+ S 0.85 0.7 0.87
79
+ L 0.67 0.56 0.71
80
+ W 0.58 0.49 0.61
81
+ V 0.5 0.46 0.52
82
+ E 0.49 0.51 0.5
83
+ F 0.55 0.5 0.52
84
+ C 0.66 0.66 0.66
85
+ D 0.93 1.18 1.46
86
+ E 0.94 1.08 1.12
87
+ P 0.95 1.19 1.36
88
+ S 0.91 1.11 1.13
89
+ V 0.79 0.85 0.83
90
+ G 0.99 1.1 1.07
91
+ V 1.09 1.11 1.14
92
+ K 1.15 1.14 1.16
93
+ T 0.96 0.97 0.95
94
+ M 0.85 0.83 0.86
95
+ K 1.03 0.96 1.04
96
+ T 1.01 0.94 1.01
97
+ F 0.81 0.73 0.8
98
+ V 0.93 0.81 0.93
99
+ I 1.1 0.93 1.08
100
+ H 0.94 0.81 0.94
101
+ I 0.85 0.7 0.88
102
+ Q 1.11 0.93 1.15
103
+ E 1.2 1.04 1.25
104
+ K 1.06 0.95 1.13
105
+ N 1.1 0.95 1.17
106
+ F 0.88 0.71 0.92
107
+ Q 0.95 0.74 1.02
108
+ T 0.81 0.64 0.9
109
+ G 0.67 0.55 0.7
110
+ I 0.6 0.52 0.64
111
+ F 0.52 0.5 0.59
112
+ V 0.56 0.5 0.6
113
+ Y 0.64 0.6 0.71
114
+ Q 0.82 0.74 0.88
115
+ N 0.92 0.95 1.08
116
+ N 0.88 1.11 1.03
117
+ I 0.85 0.95 0.97
118
+ T 1.06 1.17 1.2
119
+ P 1.38 1.43 1.52
120
+ S 1.41 1.48 1.53
121
+ A 1.11 1.14 1.17
122
+ M 1.22 1.21 1.29
123
+ K 1.34 1.38 1.46
124
+ L 1.3 1.17 1.24
125
+ V 1.4 1.13 1.26
126
+ P 1.79 1.32 1.49
127
+ S 2.34 1.94 1.85
128
+ I 2.27 2.09 2.23
129
+ P 1.9 2.08 2.2
130
+ P 1.74 1.78 2.14
131
+ A 1.21 0.99 1.37
132
+ T 1.12 0.82 1.11
133
+ I 0.88 0.67 0.87
134
+ E 0.8 0.62 0.81
135
+ T 0.74 0.63 0.8
136
+ F 0.76 0.62 0.81
137
+ N 0.81 0.66 0.88
138
+ E 0.89 0.64 0.86
139
+ A 1.16 0.76 1.12
140
+ A 1.18 0.79 1.14
141
+ L 1.04 0.67 0.9
142
+ V 1.26 0.68 1.17
143
+ V 1.59 0.88 1.84
144
+ N 1.46 0.86 1.74
145
+ I 1.9 1.34 1.81
146
+ T 1.78 1.18 2.07
147
+ H 2.23 1.48 2.04
148
+ H 2.5 1.52 2.29
149
+ E 2.72 1.92 2.5
150
+ L 2.47 1.85 2.53
151
+ V 1.84 1.49 1.84
152
+ P 1.44 1.24 1.48
153
+ K 1.44 1.15 1.3
154
+ H 1.23 1.0 1.04
155
+ I 1.42 1.02 1.09
156
+ R 0.92 1.01 0.99
157
+ L 0.94 0.9 0.96
158
+ S 1.17 0.96 1.18
159
+ S 1.52 1.27 1.39
160
+ D 1.5 1.35 1.52
161
+ E 1.2 1.07 1.28
162
+ K 1.35 1.16 1.19
163
+ R 1.8 1.52 1.5
164
+ E 1.79 1.45 1.61
165
+ L 1.6 1.39 1.54
166
+ L 1.95 1.85 1.66
167
+ K 2.61 2.02 1.94
168
+ R 2.53 1.87 2.07
169
+ Y 2.24 1.91 2.12
170
+ R 2.25 1.94 2.21
171
+ L 1.92 1.93 2.12
172
+ K 1.88 1.89 2.12
173
+ E 1.61 1.6 1.79
174
+ S 1.96 1.8 2.08
175
+ Q 1.83 1.67 2.07
176
+ L 1.31 1.22 1.54
177
+ P 1.27 1.26 1.45
178
+ R 1.14 1.15 1.28
179
+ I 1.09 1.12 1.08
180
+ Q 1.67 2.12 1.21
181
+ R 2.02 2.61 1.33
182
+ A 2.48 3.22 1.44
183
+ D 1.93 2.03 1.2
184
+ P 2.31 1.13 1.2
185
+ V 2.14 1.05 1.04
186
+ A 2.08 0.97 0.96
187
+ L 2.05 0.87 1.07
188
+ Y 1.74 0.78 1.02
189
+ L 1.57 0.81 0.91
190
+ G 1.75 0.83 1.01
191
+ L 1.56 0.84 0.92
192
+ K 1.69 0.98 1.09
193
+ R 1.59 1.1 1.16
194
+ G 1.26 1.13 1.2
195
+ E 0.94 0.93 0.94
196
+ V 0.81 0.89 0.87
197
+ V 0.95 0.84 0.82
198
+ K 1.15 0.78 0.92
199
+ I 1.32 0.89 1.07
200
+ I 1.46 1.18 1.36
201
+ R 2.1 1.72 2.03
202
+ K 3.09 2.53 2.6
203
+ S 4.08 3.59 3.19
204
+ E 4.09 4.4 4.11
205
+ T 4.46 4.55 4.45
206
+ S 4.56 4.26 4.05
207
+ G 4.5 3.41 3.37
208
+ R 4.24 2.6 3.48
209
+ Y 3.07 1.95 2.84
210
+ A 2.15 1.18 1.63
211
+ S 1.63 0.86 1.36
212
+ Y 1.19 0.79 1.1
213
+ R 1.01 0.88 1.02
214
+ I 0.88 0.92 0.98
215
+ C 1.03 0.88 0.98
216
+ M 1.46 1.32 1.24
atlas_1000_analysis/1dzf_A/1dzf_A_contacts.tsv ADDED
@@ -0,0 +1,216 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ M - - - - - - - -
3
+ D - - - - - - - -
4
+ Q - - - - - - - -
5
+ E - - - - - - - -
6
+ N 0 0 0 0 - - - -
7
+ E 0 0 0 0 - - - -
8
+ R 0 0 0 0 - - - -
9
+ N 0 0 0 0 - - - -
10
+ I 0 0 0 0 - - - -
11
+ S 0 0 0 0 - - - -
12
+ R 0 0 0 0 - - - -
13
+ L 0 0 0 0 - - - -
14
+ W 0 0 0 0 - - - -
15
+ R 0 0 0 0 - - - -
16
+ A 0 0 0 0 - - - -
17
+ F 0 0 0 0 - - - -
18
+ R 0 0 0 0 - - - -
19
+ T 0 0 0 0 - - - -
20
+ V 0 0 0 0 - - - -
21
+ K 0 0 0 0 - - - -
22
+ E 0 0 0 0 - - - -
23
+ M 0 0 0 0 - - - -
24
+ V 0 0 0 0 - - - -
25
+ K 0 0 0 0 - - - -
26
+ D 0 0 0 0 - - - -
27
+ R 0 0 0 0 - - - -
28
+ G 0 0 0 0 - - - -
29
+ Y 0 0 0 0 - - - -
30
+ F 0 0 0 0 - - - -
31
+ I 0 0 0 0 - - - -
32
+ T 0 0 0 0 - - - -
33
+ Q 0 0 0 0 - - - -
34
+ E 0 0 0 0 - - - -
35
+ E 0 0 0 0 - - - -
36
+ V 0 0 0 0 - - - -
37
+ E 0 0 0 0 - - - -
38
+ L 0 0 0 0 - - - -
39
+ P 0 0 0 0 - - - -
40
+ L 0 0 0 0 - - - -
41
+ E 0 0 0 0 - - - -
42
+ D 0 0 0 0 - - - -
43
+ F 0 0 0 0 - - - -
44
+ K 0 0 0 0 - - - -
45
+ A 0 0 0 0 - - - -
46
+ K 0 0 0 0 - - - -
47
+ Y 0 0 0 0 - - - -
48
+ C 0 0 0 0 - - - -
49
+ D 0 0 0 0 - - - -
50
+ S 0 0 0 0 - - - -
51
+ M 0 0 0 0 - - - -
52
+ G 0 0 0 0 - - - -
53
+ R 0 0 0 0 - - - -
54
+ P 0 0 0 0 - - - -
55
+ Q 0 0 0 0 - - - -
56
+ R 0 0 0 0 - - - -
57
+ K 0 0 0 0 - - - -
58
+ M 0 0 0 0 - - - -
59
+ M 0 0 0 0 - - - -
60
+ S 0 0 0 0 - - - -
61
+ F 0 0 0 0 - - - -
62
+ Q 0 0 0 0 - - - -
63
+ A 0 0 0 0 - - - -
64
+ N 0 0 0 0 - - - -
65
+ P 0 0 0 0 - - - -
66
+ T 0 0 0 0 - - - -
67
+ E 0 0 0 0 - - - -
68
+ E 0 0 0 0 - - - -
69
+ S 0 0 0 0 - - - -
70
+ I 0 0 0 0 - - - -
71
+ S 0 0 0 0 - - - -
72
+ K 0 0 0 0 - - - -
73
+ F 0 0 0 0 - - - -
74
+ P 0 0 0 0 - - - -
75
+ D 0 0 0 0 - - - -
76
+ M 0 0 0 0 - - - -
77
+ G 0 0 0 0 - - - -
78
+ S 0 0 0 0 - - - -
79
+ L 0 0 0 0 - - - -
80
+ W 0 0 0 0 - - - -
81
+ V 0 0 0 0 - - - -
82
+ E 0 0 0 0 - - - -
83
+ F 0 0 0 0 - - - -
84
+ C 0 0 0 0 - - - -
85
+ D 0 0 0 0 - - - -
86
+ E 0 0 0 0 - - - -
87
+ P 0 0 0 0 - - - -
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199
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200
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214
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215
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216
+ M 0 0 0 0 - - - -
atlas_1000_analysis/1dzf_A/1dzf_A_corresp.tsv ADDED
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1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ M - 1 1 1 1 0 0 0 0
3
+ D - 2 2 2 1 0 0 0 0
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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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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74
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75
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76
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77
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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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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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109
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110
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111
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112
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133
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135
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155
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156
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157
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158
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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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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
+ V V 196 196 196 0 0 0 0 0
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
+ I I 213 213 213 0 0 0 0 0
215
+ C C 214 214 214 0 0 0 0 0
216
+ M M 215 215 215 0 0 0 0 0
atlas_1000_analysis/1dzf_A/1dzf_A_gyrate.tsv ADDED
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1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 19.49 19.64 19.49
3
+ 0.2 19.37 19.74 19.56
4
+ 0.3 19.25 19.66 19.36
5
+ 0.4 19.12 19.45 19.4
6
+ 0.5 19.25 19.52 19.29
7
+ 0.6 19.32 19.63 19.5
8
+ 0.7 19.11 19.54 19.59
9
+ 0.8 19.22 19.69 19.5
10
+ 0.9 19.17 19.76 19.17
11
+ 1.0 19.29 19.6 19.33
12
+ 1.1 19.46 19.76 19.49
13
+ 1.2 19.14 19.85 19.55
14
+ 1.3 19.14 19.71 19.52
15
+ 1.4 19.34 19.48 19.4
16
+ 1.5 19.24 19.58 19.37
17
+ 1.6 19.28 19.69 19.37
18
+ 1.7 19.42 19.61 19.51
19
+ 1.8 19.39 19.55 19.51
20
+ 1.9 19.21 19.61 19.34
21
+ 2.0 19.46 19.69 19.39
22
+ 2.1 19.35 19.55 19.51
23
+ 2.2 19.39 19.65 19.55
24
+ 2.3 19.65 19.66 19.41
25
+ 2.4 19.85 19.53 19.54
26
+ 2.5 19.51 19.54 19.57
27
+ 2.6 19.54 19.63 19.41
28
+ 2.7 19.74 19.64 19.49
29
+ 2.8 19.66 19.52 19.53
30
+ 2.9 19.53 19.65 19.5
31
+ 3.0 19.8 19.6 19.38
32
+ 3.1 19.71 19.41 19.65
33
+ 3.2 19.82 19.5 19.56
34
+ 3.3 19.77 19.35 19.4
35
+ 3.4 19.49 19.33 19.57
36
+ 3.5 19.72 19.37 19.3
37
+ 3.6 19.64 19.41 19.53
38
+ 3.7 19.54 19.51 19.4
39
+ 3.8 19.4 19.55 19.65
40
+ 3.9 19.47 19.51 19.4
41
+ 4.0 19.46 19.49 19.39
42
+ 4.1 19.08 19.74 19.36
43
+ 4.2 19.44 19.51 19.44
44
+ 4.3 19.22 19.53 19.48
45
+ 4.4 19.22 19.59 19.58
46
+ 4.5 19.3 19.66 19.51
47
+ 4.6 19.3 19.69 19.55
48
+ 4.7 19.25 19.58 19.45
49
+ 4.8 19.3 19.56 19.42
50
+ 4.9 19.37 19.6 19.47
51
+ 5.0 19.34 19.61 19.65
52
+ 5.1 19.42 19.58 19.74
53
+ 5.2 19.64 19.56 19.6
54
+ 5.3 19.37 19.62 19.72
55
+ 5.4 19.49 19.48 19.45
56
+ 5.5 19.32 19.47 19.45
57
+ 5.6 19.49 19.68 19.42
58
+ 5.7 19.49 19.47 19.51
59
+ 5.8 19.52 19.54 19.33
60
+ 5.9 19.37 19.64 19.6
61
+ 6.0 19.42 19.56 19.33
62
+ 6.1 19.55 19.42 19.19
63
+ 6.2 19.67 19.48 19.26
64
+ 6.3 19.49 19.52 19.47
65
+ 6.4 19.55 19.62 19.48
66
+ 6.5 19.58 19.58 19.39
67
+ 6.6 19.31 19.51 19.3
68
+ 6.7 19.16 19.41 19.31
69
+ 6.8 19.43 19.36 19.18
70
+ 6.9 19.3 19.49 19.26
71
+ 7.0 19.47 19.44 19.17
72
+ 7.1 19.25 19.45 19.35
73
+ 7.2 19.14 19.54 19.22
74
+ 7.3 19.41 19.38 19.6
75
+ 7.4 19.57 19.42 19.6
76
+ 7.5 19.54 19.67 19.74
77
+ 7.6 19.41 19.41 19.53
78
+ 7.7 19.66 19.37 19.48
79
+ 7.8 19.68 19.62 19.5
80
+ 7.9 19.59 19.53 19.25
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982
+ 98.1 19.06 19.41 18.91
983
+ 98.2 19.2 19.52 18.95
984
+ 98.3 19.25 19.3 18.97
985
+ 98.4 19.07 19.4 19.03
986
+ 98.5 19.14 19.37 18.81
987
+ 98.6 19.08 19.42 18.94
988
+ 98.7 19.18 19.62 18.91
989
+ 98.8 19.25 19.36 19.02
990
+ 98.9 19.19 19.46 18.9
991
+ 99.0 19.09 19.38 18.84
992
+ 99.1 18.9 19.32 18.78
993
+ 99.2 19.04 19.51 18.81
994
+ 99.3 19.06 19.36 18.82
995
+ 99.4 19.12 19.29 18.9
996
+ 99.5 19.1 19.39 18.89
997
+ 99.6 19.07 19.23 18.83
998
+ 99.7 19.22 19.28 18.81
999
+ 99.8 19.06 19.34 18.8
1000
+ 99.9 19.19 19.36 18.86
1001
+ 100.0 19.07 19.37 18.92
atlas_1000_analysis/1dzf_A/1dzf_A_pLDDT.tsv ADDED
@@ -0,0 +1,216 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
+ M 54.1
3
+ D 66.7
4
+ Q 74.24
5
+ E 80.41
6
+ N 84.07
7
+ E 87.02
8
+ R 90.55
9
+ N 90.74
10
+ I 94.08
11
+ S 95.28
12
+ R 95.95
13
+ L 96.87
14
+ W 97.61
15
+ R 97.82
16
+ A 97.9
17
+ F 98.12
18
+ R 98.06
19
+ T 98.33
20
+ V 98.42
21
+ K 98.22
22
+ E 98.16
23
+ M 98.29
24
+ V 98.28
25
+ K 97.97
26
+ D 96.96
27
+ R 97.64
28
+ G 96.59
29
+ Y 98.11
30
+ F 97.79
31
+ I 97.45
32
+ T 96.14
33
+ Q 93.67
34
+ E 94.06
35
+ E 93.57
36
+ V 95.68
37
+ E 95.65
38
+ L 95.51
39
+ P 97.33
40
+ L 95.06
41
+ E 94.64
42
+ D 95.69
43
+ F 95.8
44
+ K 93.91
45
+ A 94.16
46
+ K 94.15
47
+ Y 95.12
48
+ C 92.9
49
+ D 90.31
50
+ S 85.25
51
+ M 84.18
52
+ G 84.27
53
+ R 88.24
54
+ P 92.29
55
+ Q 94.33
56
+ R 94.52
57
+ K 92.43
58
+ M 93.91
59
+ M 96.08
60
+ S 96.74
61
+ F 97.96
62
+ Q 97.82
63
+ A 97.95
64
+ N 97.54
65
+ P 97.94
66
+ T 97.55
67
+ E 95.89
68
+ E 94.95
69
+ S 95.46
70
+ I 95.74
71
+ S 95.21
72
+ K 94.7
73
+ F 95.44
74
+ P 92.42
75
+ D 91.88
76
+ M 94.54
77
+ G 95.33
78
+ S 97.03
79
+ L 98.08
80
+ W 98.51
81
+ V 98.56
82
+ E 98.37
83
+ F 97.96
84
+ C 95.85
85
+ D 93.79
86
+ E 94.11
87
+ P 94.51
88
+ S 96.6
89
+ V 97.22
90
+ G 97.05
91
+ V 96.8
92
+ K 97.31
93
+ T 97.18
94
+ M 97.42
95
+ K 97.39
96
+ T 97.7
97
+ F 97.91
98
+ V 97.71
99
+ I 97.47
100
+ H 97.3
101
+ I 97.78
102
+ Q 96.02
103
+ E 96.5
104
+ K 96.14
105
+ N 95.44
106
+ F 97.84
107
+ Q 96.87
108
+ T 97.58
109
+ G 98.16
110
+ I 98.59
111
+ F 98.43
112
+ V 98.41
113
+ Y 97.86
114
+ Q 95.91
115
+ N 95.49
116
+ N 96.3
117
+ I 97.75
118
+ T 97.46
119
+ P 97.33
120
+ S 97.05
121
+ A 97.02
122
+ M 96.47
123
+ K 96.84
124
+ L 96.48
125
+ V 95.8
126
+ P 95.88
127
+ S 94.72
128
+ I 94.52
129
+ P 94.5
130
+ P 94.86
131
+ A 96.34
132
+ T 96.35
133
+ I 97.64
134
+ E 97.49
135
+ T 97.75
136
+ F 98.03
137
+ N 97.64
138
+ E 96.44
139
+ A 96.27
140
+ A 95.79
141
+ L 97.27
142
+ V 97.42
143
+ V 97.56
144
+ N 97.64
145
+ I 96.07
146
+ T 96.36
147
+ H 96.0
148
+ H 96.5
149
+ E 92.54
150
+ L 93.41
151
+ V 95.91
152
+ P 96.31
153
+ K 95.29
154
+ H 97.9
155
+ I 96.92
156
+ R 97.4
157
+ L 97.28
158
+ S 97.16
159
+ S 95.59
160
+ D 96.36
161
+ E 97.29
162
+ K 97.18
163
+ R 96.99
164
+ E 97.71
165
+ L 97.22
166
+ L 96.94
167
+ K 97.51
168
+ R 97.2
169
+ Y 96.23
170
+ R 96.65
171
+ L 96.35
172
+ K 96.02
173
+ E 95.03
174
+ S 94.92
175
+ Q 96.01
176
+ L 96.6
177
+ P 97.65
178
+ R 97.69
179
+ I 97.89
180
+ Q 97.55
181
+ R 95.44
182
+ A 94.89
183
+ D 96.75
184
+ P 95.85
185
+ V 97.16
186
+ A 97.46
187
+ L 97.01
188
+ Y 97.97
189
+ L 97.43
190
+ G 96.58
191
+ L 96.88
192
+ K 95.58
193
+ R 96.28
194
+ G 96.18
195
+ E 97.39
196
+ V 97.94
197
+ V 97.9
198
+ K 97.79
199
+ I 97.51
200
+ I 94.4
201
+ R 93.43
202
+ K 89.25
203
+ S 87.66
204
+ E 85.52
205
+ T 87.07
206
+ S 79.18
207
+ G 87.57
208
+ R 89.96
209
+ Y 92.51
210
+ A 94.62
211
+ S 96.03
212
+ Y 97.67
213
+ R 98.18
214
+ I 97.95
215
+ C 98.09
216
+ M 93.23
atlas_1000_analysis/1dzf_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/1dzf_A/extract.done ADDED
@@ -0,0 +1 @@
 
 
1
+ ok
atlas_1000_analysis/1ifg_A/1ifg_A.pdb ADDED
The diff for this file is too large to render. See raw diff
 
atlas_1000_analysis/1ifg_A/1ifg_A_Bfactor.tsv ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ 49.41
3
+ 44.81
4
+ 49.06
5
+ 51.03
6
+ 46.86
7
+ 43.21
8
+ 41.11
9
+ 40.08
10
+ 42.59
11
+ 45.05
12
+ 46.19
13
+ 49.05
14
+ 47.29
15
+ 44.22
16
+ 42.5
17
+ 38.42
18
+ 31.49
19
+ 30.05
20
+ 29.37
21
+ 31.11
22
+ 36.92
23
+ 39.63
24
+ 44.8
25
+ 48.93
26
+ 53.07
27
+ 55.87
28
+ 56.53
29
+ 52.11
30
+ 52.34
31
+ 50.01
32
+ 46.48
33
+ 44.13
34
+ 39.58
35
+ 37.52
36
+ 32.73
37
+ 29.42
38
+ 27.17
39
+ 27.13
40
+ 28.68
41
+ 30.5
42
+ 33.86
43
+ 39.33
44
+ 40.21
45
+ 41.92
46
+ 41.79
47
+ 42.86
48
+ 43.13
49
+ 40.56
50
+ 38.55
51
+ 39.06
52
+ 40.08
53
+ 41.47
54
+ 45.96
55
+ 43.89
56
+ 43.92
57
+ 45.29
58
+ 44.64
59
+ 44.17
60
+ 44.84
61
+ 48.45
62
+ 43.35
63
+ 38.64
64
+ 37.45
65
+ 37.26
66
+ 39.04
67
+ 33.69
68
+ 31.89
69
+ 32.88
70
+ 35.56
71
+ 45.69
72
+ 51.61
73
+ 52.73
74
+ 51.59
75
+ 49.6
76
+ 46.28
77
+ 45.95
78
+ 48.49
79
+ 54.44
80
+ 64.16
81
+ 65.6
82
+ 61.4
83
+ 57.81
84
+ 59.73
85
+ 60.45
86
+ 58.15
87
+ 53.22
88
+ 47.44
89
+ 42.99
90
+ 37.26
91
+ 32.84
92
+ 29.97
93
+ 32.34
94
+ 32.37
95
+ 33.64
96
+ 34.49
97
+ 36.89
98
+ 43.12
99
+ 45.89
100
+ 41.37
101
+ 39.64
102
+ 41.75
103
+ 41.07
104
+ 43.01
105
+ 38.77
106
+ 39.02
107
+ 38.17
108
+ 37.33
109
+ 33.95
110
+ 31.43
111
+ 28.68
112
+ 26.97
113
+ 28.98
114
+ 30.71
115
+ 29.98
116
+ 32.52
117
+ 38.96
118
+ 33.33
119
+ 27.16
120
+ 26.89
121
+ 24.93
122
+ 27.75
123
+ 29.25
124
+ 40.15
125
+ 45.08
126
+ 53.79
127
+ 60.61
128
+ 64.59
129
+ 62.71
130
+ 60.79
131
+ 56.43
132
+ 52.43
133
+ 49.53
134
+ 42.97
135
+ 37.8
136
+ 33.54
137
+ 30.93
138
+ 30.49
139
+ 32.96
140
+ 34.63
141
+ 36.94
atlas_1000_analysis/1ifg_A/1ifg_A_Neq.tsv ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ P 1.0 1.0 1.0
3
+ L 1.0 1.0 1.0
4
+ E 1.041 1.057 1.412
5
+ K 1.249 1.388 1.935
6
+ I 3.521 3.502 4.082
7
+ A 1.857 2.133 2.21
8
+ P 1.002 1.088 1.228
9
+ Y 1.01 1.117 1.057
10
+ P 1.977 1.986 1.95
11
+ Q 1.001 1.019 1.002
12
+ A 1.017 1.022 1.465
13
+ E 1.0 1.003 1.208
14
+ K 1.0 1.0 1.003
15
+ G 1.0 1.0 1.0
16
+ M 1.0 1.0 1.0
17
+ K 1.003 1.001 1.007
18
+ R 1.0 1.0 1.0
19
+ Q 1.0 1.0 1.0
20
+ V 1.0 1.0 1.0
21
+ I 1.002 1.0 1.001
22
+ Q 1.003 1.0 1.0
23
+ L 1.001 1.002 1.0
24
+ T 1.009 1.011 1.013
25
+ P 1.002 1.002 1.002
26
+ Q 1.0 1.001 1.099
27
+ E 1.038 1.0 1.1
28
+ D 1.498 1.534 1.682
29
+ E 1.45 1.451 1.389
30
+ S 1.037 1.01 1.001
31
+ T 2.4 2.722 2.458
32
+ L 1.007 1.055 1.005
33
+ K 1.003 1.01 1.004
34
+ V 1.0 1.0 1.0
35
+ E 1.0 1.0 1.0
36
+ L 1.0 1.001 1.004
37
+ L 1.074 1.072 1.066
38
+ I 1.0 1.0 1.0
39
+ G 1.0 1.001 1.008
40
+ Q 1.001 1.0 1.001
41
+ T 1.0 1.0 1.0
42
+ L 1.001 1.001 1.279
43
+ E 1.003 1.001 1.28
44
+ V 1.968 1.982 1.502
45
+ D 1.975 1.989 1.83
46
+ C 2.331 1.409 2.466
47
+ N 2.72 2.012 1.401
48
+ L 1.556 1.002 2.014
49
+ H 1.563 1.004 1.578
50
+ R 1.245 1.043 1.098
51
+ L 1.576 1.068 2.373
52
+ G 1.208 1.436 1.484
53
+ G 1.739 2.175 2.265
54
+ K 1.004 1.003 1.0
55
+ L 1.0 1.0 1.0
56
+ E 1.0 1.0 1.0
57
+ N 1.002 1.0 1.0
58
+ K 1.0 1.0 1.0
59
+ T 1.457 1.008 1.014
60
+ L 1.879 1.0 1.0
61
+ E 1.988 1.0 1.0
62
+ G 2.112 2.266 2.2
63
+ W 3.686 1.35 1.189
64
+ G 1.001 1.0 1.0
65
+ Y 1.013 1.0 1.0
66
+ D 1.141 1.034 1.023
67
+ Y 1.0 1.0 1.0
68
+ Y 1.0 1.0 1.0
69
+ V 1.0 1.0 1.0
70
+ F 1.122 1.0 1.0
71
+ D 1.123 1.0 1.052
72
+ K 1.125 1.0 1.116
73
+ V 1.129 1.009 1.107
74
+ S 1.198 1.074 1.221
75
+ S 1.312 1.135 1.011
76
+ P 1.474 1.451 1.006
77
+ V 1.814 1.259 1.002
78
+ S 3.104 3.097 1.002
79
+ T 4.156 4.821 1.088
80
+ M 3.638 2.699 1.431
81
+ M 1.833 1.986 1.957
82
+ A 1.889 1.985 1.408
83
+ C 1.071 1.046 1.846
84
+ P 1.317 1.027 3.24
85
+ D 3.248 2.226 5.205
86
+ G 2.416 1.826 5.286
87
+ K 1.642 1.377 3.825
88
+ K 1.577 1.171 2.37
89
+ E 1.008 1.015 1.696
90
+ K 1.045 1.054 1.045
91
+ K 1.0 1.0 1.0
92
+ F 1.003 1.004 1.004
93
+ V 1.0 1.0 1.0
94
+ T 1.003 1.0 1.0
95
+ A 1.006 1.005 1.014
96
+ Y 1.216 1.207 1.205
97
+ L 2.553 2.318 2.633
98
+ G 1.126 1.141 1.115
99
+ D 1.062 1.067 1.363
100
+ A 1.879 1.865 1.837
101
+ G 2.287 2.24 2.387
102
+ M 1.103 1.086 1.218
103
+ L 1.002 1.0 1.048
104
+ R 1.006 1.016 1.008
105
+ Y 1.0 1.0 1.001
106
+ N 1.0 1.0 1.0
107
+ S 1.003 1.001 1.002
108
+ K 1.462 1.441 1.438
109
+ L 1.055 1.051 1.049
110
+ P 1.0 1.001 1.002
111
+ I 1.0 1.0 1.0
112
+ V 1.0 1.0 1.0
113
+ V 1.0 1.0 1.0
114
+ Y 1.0 1.0 1.0
115
+ T 1.003 1.014 1.012
116
+ P 1.0 1.001 1.001
117
+ D 1.0 1.003 1.002
118
+ N 1.999 1.84 1.906
119
+ V 1.004 1.006 1.001
120
+ D 1.0 1.0 1.002
121
+ V 1.0 1.0 1.0
122
+ K 1.0 1.0 1.0
123
+ Y 1.0 1.0 1.0
124
+ R 1.0 1.0 1.0
125
+ V 1.002 1.005 1.001
126
+ W 1.0 1.001 1.001
127
+ A 1.753 1.793 1.701
128
+ D 1.065 1.138 1.064
129
+ G 1.023 1.125 1.035
130
+ K 1.02 1.116 1.03
131
+ A 1.002 1.003 1.002
132
+ E 1.005 1.008 1.298
133
+ E 1.005 1.009 1.307
134
+ K 1.9 1.891 2.343
135
+ I 1.007 1.009 1.325
136
+ D 1.0 1.001 1.006
137
+ N 1.001 1.001 1.005
138
+ A 1.0 1.0 1.003
139
+ V 1.071 1.009 1.023
140
+ V 1.0 1.0 1.0
141
+ R 1.0 1.0 1.0
atlas_1000_analysis/1ifg_A/1ifg_A_RMSD.tsv ADDED
@@ -0,0 +1,1002 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time RMSD_R1 RMSD_R2 RMSD_R3
2
+ 0.0 0.0 0.0 0.0
3
+ 0.1 0.95 0.89 0.8
4
+ 0.2 0.85 0.98 1.18
5
+ 0.3 1.02 0.93 0.81
6
+ 0.4 0.9 0.97 0.95
7
+ 0.5 0.85 0.95 0.93
8
+ 0.6 1.05 0.95 1.12
9
+ 0.7 1.07 1.0 0.94
10
+ 0.8 1.11 1.05 1.13
11
+ 0.9 0.77 0.83 1.08
12
+ 1.0 0.85 0.94 1.15
13
+ 1.1 1.13 1.03 1.1
14
+ 1.2 0.95 1.19 1.15
15
+ 1.3 0.88 0.98 0.89
16
+ 1.4 0.86 1.08 1.05
17
+ 1.5 0.85 0.84 1.14
18
+ 1.6 0.88 0.91 1.16
19
+ 1.7 1.02 0.86 0.96
20
+ 1.8 0.85 0.95 0.85
21
+ 1.9 0.85 1.0 0.98
22
+ 2.0 0.88 0.95 1.07
23
+ 2.1 1.06 1.22 1.12
24
+ 2.2 0.97 1.01 0.9
25
+ 2.3 0.91 1.2 1.11
26
+ 2.4 1.11 1.07 1.0
27
+ 2.5 1.12 1.12 1.19
28
+ 2.6 1.13 1.14 1.4
29
+ 2.7 1.17 1.29 1.45
30
+ 2.8 0.99 1.32 1.26
31
+ 2.9 0.97 1.34 1.4
32
+ 3.0 0.77 1.1 1.31
33
+ 3.1 1.03 1.11 1.3
34
+ 3.2 0.85 0.86 1.14
35
+ 3.3 1.06 1.0 1.48
36
+ 3.4 1.47 0.71 1.2
37
+ 3.5 1.19 1.36 1.32
38
+ 3.6 1.15 1.7 1.14
39
+ 3.7 1.0 2.14 1.1
40
+ 3.8 1.05 1.38 1.29
41
+ 3.9 1.21 1.63 1.07
42
+ 4.0 1.06 1.65 1.07
43
+ 4.1 1.0 2.33 1.14
44
+ 4.2 1.19 1.89 1.12
45
+ 4.3 0.99 1.83 1.07
46
+ 4.4 1.18 1.25 1.23
47
+ 4.5 1.04 1.34 1.07
48
+ 4.6 1.18 1.93 1.14
49
+ 4.7 0.98 1.66 1.4
50
+ 4.8 1.19 1.57 1.14
51
+ 4.9 1.26 1.45 1.18
52
+ 5.0 1.64 1.8 1.37
53
+ 5.1 1.15 1.93 1.34
54
+ 5.2 1.29 1.59 1.42
55
+ 5.3 1.1 1.92 1.36
56
+ 5.4 1.32 1.97 1.14
57
+ 5.5 1.01 1.65 1.3
58
+ 5.6 1.3 1.96 1.2
59
+ 5.7 1.28 1.87 1.1
60
+ 5.8 1.12 1.69 1.11
61
+ 5.9 1.06 1.52 1.09
62
+ 6.0 0.96 1.33 1.18
63
+ 6.1 0.99 2.0 1.33
64
+ 6.2 1.03 1.67 1.2
65
+ 6.3 1.06 1.43 1.39
66
+ 6.4 1.03 1.71 1.35
67
+ 6.5 0.97 1.55 1.41
68
+ 6.6 1.24 1.34 1.42
69
+ 6.7 1.14 1.89 1.32
70
+ 6.8 1.42 1.62 1.25
71
+ 6.9 1.37 1.95 1.12
72
+ 7.0 0.98 1.65 1.32
73
+ 7.1 1.21 1.56 1.28
74
+ 7.2 1.13 2.15 1.3
75
+ 7.3 1.06 1.54 1.39
76
+ 7.4 1.85 2.02 1.33
77
+ 7.5 1.27 1.84 1.22
78
+ 7.6 1.18 2.05 1.48
79
+ 7.7 1.34 2.36 1.37
80
+ 7.8 1.21 2.39 1.42
81
+ 7.9 1.41 2.09 1.38
82
+ 8.0 1.19 1.69 1.22
83
+ 8.1 1.23 1.77 1.47
84
+ 8.2 1.43 1.89 1.31
85
+ 8.3 1.03 1.73 1.4
86
+ 8.4 0.94 2.09 1.25
87
+ 8.5 1.09 1.53 1.48
88
+ 8.6 1.36 1.98 1.71
89
+ 8.7 1.22 2.24 1.33
90
+ 8.8 1.07 2.03 1.37
91
+ 8.9 1.37 2.0 1.39
92
+ 9.0 1.25 1.58 1.56
93
+ 9.1 1.25 1.47 1.23
94
+ 9.2 1.3 1.66 1.8
95
+ 9.3 1.15 1.71 1.74
96
+ 9.4 1.64 2.03 1.85
97
+ 9.5 1.2 1.6 1.83
98
+ 9.6 1.3 1.77 1.52
99
+ 9.7 1.15 1.61 1.36
100
+ 9.8 1.4 1.68 1.84
101
+ 9.9 1.26 1.41 1.48
102
+ 10.0 1.41 1.95 1.32
103
+ 10.1 1.33 1.91 1.2
104
+ 10.2 1.48 2.19 1.14
105
+ 10.3 1.34 1.66 1.1
106
+ 10.4 1.47 1.89 1.06
107
+ 10.5 1.48 1.82 1.17
108
+ 10.6 1.52 2.11 1.76
109
+ 10.7 1.46 1.69 1.48
110
+ 10.8 1.45 1.75 1.97
111
+ 10.9 1.51 1.53 1.6
112
+ 11.0 1.39 1.49 2.32
113
+ 11.1 1.21 1.99 2.32
114
+ 11.2 1.29 1.95 1.96
115
+ 11.3 1.31 1.69 2.07
116
+ 11.4 1.51 1.66 1.88
117
+ 11.5 1.52 1.7 2.25
118
+ 11.6 1.22 1.81 2.27
119
+ 11.7 1.36 1.61 1.73
120
+ 11.8 1.53 1.88 2.03
121
+ 11.9 1.46 1.79 1.84
122
+ 12.0 1.37 1.87 1.87
123
+ 12.1 1.51 1.95 2.39
124
+ 12.2 1.57 1.68 1.86
125
+ 12.3 1.81 1.88 1.88
126
+ 12.4 1.74 1.8 1.85
127
+ 12.5 1.45 1.93 1.69
128
+ 12.6 1.45 1.64 2.24
129
+ 12.7 1.36 1.78 1.95
130
+ 12.8 1.81 1.6 1.92
131
+ 12.9 1.42 2.22 2.12
132
+ 13.0 1.37 1.73 1.86
133
+ 13.1 1.32 1.59 1.79
134
+ 13.2 1.33 2.02 1.78
135
+ 13.3 1.52 1.9 1.87
136
+ 13.4 1.4 1.52 2.34
137
+ 13.5 1.32 1.85 2.29
138
+ 13.6 1.53 1.81 1.96
139
+ 13.7 1.45 1.49 2.19
140
+ 13.8 1.55 1.49 2.05
141
+ 13.9 1.58 1.14 1.63
142
+ 14.0 1.44 1.09 2.13
143
+ 14.1 1.57 1.15 2.61
144
+ 14.2 1.31 1.41 2.18
145
+ 14.3 1.41 1.06 1.86
146
+ 14.4 1.33 1.21 2.22
147
+ 14.5 1.47 1.13 2.04
148
+ 14.6 1.39 1.27 1.81
149
+ 14.7 1.36 1.67 1.89
150
+ 14.8 1.47 1.67 1.84
151
+ 14.9 1.26 1.51 1.75
152
+ 15.0 1.44 2.25 1.71
153
+ 15.1 1.36 2.49 1.95
154
+ 15.2 1.59 2.47 2.0
155
+ 15.3 1.37 1.89 1.89
156
+ 15.4 1.53 1.82 1.57
157
+ 15.5 1.64 2.95 1.74
158
+ 15.6 1.32 2.64 1.85
159
+ 15.7 1.39 2.07 2.11
160
+ 15.8 1.53 2.26 1.51
161
+ 15.9 1.45 2.83 1.8
162
+ 16.0 1.52 1.75 2.05
163
+ 16.1 1.63 1.87 2.36
164
+ 16.2 1.41 1.7 1.92
165
+ 16.3 1.36 2.24 1.8
166
+ 16.4 1.64 2.03 1.77
167
+ 16.5 1.41 1.91 2.32
168
+ 16.6 1.37 2.33 2.09
169
+ 16.7 1.33 2.47 1.7
170
+ 16.8 1.39 2.7 1.9
171
+ 16.9 1.4 1.93 2.2
172
+ 17.0 1.39 1.5 2.75
173
+ 17.1 1.46 1.51 2.46
174
+ 17.2 1.39 1.71 2.66
175
+ 17.3 1.45 1.81 2.53
176
+ 17.4 1.52 1.83 2.62
177
+ 17.5 1.37 2.1 1.78
178
+ 17.6 1.44 2.19 2.75
179
+ 17.7 1.44 2.02 2.23
180
+ 17.8 1.52 2.06 2.42
181
+ 17.9 1.48 2.26 2.44
182
+ 18.0 1.4 2.07 2.76
183
+ 18.1 1.5 2.39 3.06
184
+ 18.2 1.29 2.23 2.46
185
+ 18.3 1.41 2.38 2.39
186
+ 18.4 1.42 2.56 2.34
187
+ 18.5 1.4 1.94 2.75
188
+ 18.6 1.37 1.89 2.3
189
+ 18.7 1.22 2.09 2.19
190
+ 18.8 1.36 1.87 2.5
191
+ 18.9 1.3 2.28 2.47
192
+ 19.0 1.46 2.34 2.39
193
+ 19.1 1.26 1.78 2.22
194
+ 19.2 1.34 2.39 2.29
195
+ 19.3 1.49 2.09 2.09
196
+ 19.4 1.68 2.47 2.4
197
+ 19.5 1.47 2.37 2.52
198
+ 19.6 1.46 2.08 2.01
199
+ 19.7 1.54 2.28 2.54
200
+ 19.8 1.54 2.4 2.96
201
+ 19.9 1.65 2.45 3.01
202
+ 20.0 1.16 1.95 2.65
203
+ 20.1 1.34 1.92 2.63
204
+ 20.2 1.48 2.07 3.13
205
+ 20.3 1.52 1.9 3.48
206
+ 20.4 1.42 1.91 3.34
207
+ 20.5 1.69 2.09 3.39
208
+ 20.6 1.65 2.04 3.65
209
+ 20.7 1.52 1.98 2.9
210
+ 20.8 1.51 2.09 3.39
211
+ 20.9 1.64 2.11 2.84
212
+ 21.0 1.8 2.55 2.49
213
+ 21.1 1.62 2.12 2.1
214
+ 21.2 1.81 2.07 2.06
215
+ 21.3 1.62 1.96 1.86
216
+ 21.4 1.64 1.84 1.99
217
+ 21.5 1.73 2.03 2.21
218
+ 21.6 1.55 1.88 2.26
219
+ 21.7 1.79 2.19 2.61
220
+ 21.8 1.76 2.08 2.02
221
+ 21.9 2.0 2.1 2.21
222
+ 22.0 1.64 2.27 1.95
223
+ 22.1 1.96 2.52 1.76
224
+ 22.2 1.53 2.15 2.17
225
+ 22.3 1.68 2.15 1.66
226
+ 22.4 1.48 2.14 2.33
227
+ 22.5 1.87 2.34 2.43
228
+ 22.6 1.84 2.16 2.17
229
+ 22.7 1.95 2.06 2.06
230
+ 22.8 1.76 1.86 1.92
231
+ 22.9 1.79 2.01 2.37
232
+ 23.0 1.7 2.09 2.24
233
+ 23.1 2.13 2.29 2.52
234
+ 23.2 1.92 2.33 2.13
235
+ 23.3 1.7 2.4 2.03
236
+ 23.4 1.84 2.57 2.18
237
+ 23.5 1.87 2.12 2.14
238
+ 23.6 1.7 2.31 1.84
239
+ 23.7 1.9 2.3 2.23
240
+ 23.8 1.85 1.79 2.1
241
+ 23.9 1.74 1.67 1.73
242
+ 24.0 1.57 1.82 2.31
243
+ 24.1 1.59 1.9 1.79
244
+ 24.2 1.63 2.13 2.13
245
+ 24.3 1.54 1.85 2.73
246
+ 24.4 1.64 2.52 2.41
247
+ 24.5 1.51 1.61 3.55
248
+ 24.6 1.55 1.94 2.7
249
+ 24.7 1.8 2.54 2.94
250
+ 24.8 1.68 1.88 2.38
251
+ 24.9 1.85 1.72 2.11
252
+ 25.0 1.61 2.16 2.14
253
+ 25.1 2.25 1.78 2.14
254
+ 25.2 1.71 1.96 2.0
255
+ 25.3 1.77 1.89 2.08
256
+ 25.4 1.65 2.35 1.55
257
+ 25.5 1.91 2.41 1.61
258
+ 25.6 1.87 2.4 1.34
259
+ 25.7 1.74 1.94 1.74
260
+ 25.8 1.74 2.6 1.88
261
+ 25.9 1.46 2.45 1.91
262
+ 26.0 1.74 1.68 1.64
263
+ 26.1 1.73 1.95 2.12
264
+ 26.2 1.63 1.47 1.77
265
+ 26.3 1.57 1.71 1.7
266
+ 26.4 1.49 1.8 1.76
267
+ 26.5 1.57 1.89 1.83
268
+ 26.6 1.65 2.09 1.73
269
+ 26.7 1.76 1.94 1.63
270
+ 26.8 1.71 1.99 1.57
271
+ 26.9 1.74 1.94 1.75
272
+ 27.0 1.97 2.54 2.09
273
+ 27.1 1.81 2.0 1.72
274
+ 27.2 1.73 1.78 1.93
275
+ 27.3 1.65 1.59 2.12
276
+ 27.4 1.74 1.77 1.76
277
+ 27.5 1.65 1.85 1.85
278
+ 27.6 1.65 1.85 1.55
279
+ 27.7 1.52 2.11 2.11
280
+ 27.8 1.51 2.23 2.15
281
+ 27.9 1.45 2.36 2.11
282
+ 28.0 1.52 2.82 1.68
283
+ 28.1 1.66 2.3 1.7
284
+ 28.2 2.15 2.63 1.7
285
+ 28.3 1.96 3.0 2.06
286
+ 28.4 1.95 1.89 1.71
287
+ 28.5 1.56 2.93 2.09
288
+ 28.6 1.96 2.57 2.46
289
+ 28.7 1.79 2.78 2.27
290
+ 28.8 2.25 2.49 1.94
291
+ 28.9 2.16 2.81 2.28
292
+ 29.0 2.15 2.69 1.86
293
+ 29.1 1.87 2.65 2.17
294
+ 29.2 1.48 2.26 2.32
295
+ 29.3 2.05 2.51 1.92
296
+ 29.4 2.23 2.61 2.06
297
+ 29.5 2.05 2.98 2.13
298
+ 29.6 1.88 3.06 2.3
299
+ 29.7 2.08 3.16 2.43
300
+ 29.8 1.86 3.03 2.28
301
+ 29.9 1.66 2.92 2.58
302
+ 30.0 2.28 2.91 2.53
303
+ 30.1 1.87 2.9 1.98
304
+ 30.2 2.17 2.77 2.03
305
+ 30.3 1.8 2.88 2.09
306
+ 30.4 2.01 2.7 1.7
307
+ 30.5 1.97 2.82 2.46
308
+ 30.6 2.45 3.02 1.92
309
+ 30.7 2.42 2.76 2.01
310
+ 30.8 2.16 3.03 1.83
311
+ 30.9 2.04 3.44 1.78
312
+ 31.0 1.91 3.04 1.69
313
+ 31.1 2.09 2.84 1.71
314
+ 31.2 2.23 2.77 2.01
315
+ 31.3 2.24 2.51 1.75
316
+ 31.4 2.58 2.94 1.98
317
+ 31.5 2.6 2.88 1.54
318
+ 31.6 2.53 3.05 1.83
319
+ 31.7 2.64 2.67 1.53
320
+ 31.8 1.98 2.93 1.98
321
+ 31.9 2.66 3.04 2.6
322
+ 32.0 2.52 2.46 2.4
323
+ 32.1 2.07 2.51 2.23
324
+ 32.2 2.04 2.16 2.06
325
+ 32.3 2.66 2.57 1.72
326
+ 32.4 2.12 2.8 1.83
327
+ 32.5 2.17 2.72 2.0
328
+ 32.6 2.5 3.34 1.81
329
+ 32.7 2.28 2.84 2.37
330
+ 32.8 2.04 2.61 2.07
331
+ 32.9 2.5 2.44 1.74
332
+ 33.0 2.29 2.53 2.1
333
+ 33.1 2.15 2.51 1.73
334
+ 33.2 2.57 2.72 1.78
335
+ 33.3 3.01 2.29 2.03
336
+ 33.4 2.47 2.09 2.12
337
+ 33.5 2.27 2.63 1.78
338
+ 33.6 2.04 2.51 1.84
339
+ 33.7 2.51 2.31 1.99
340
+ 33.8 2.0 1.82 1.52
341
+ 33.9 2.11 2.14 1.58
342
+ 34.0 2.89 2.39 1.72
343
+ 34.1 2.31 2.24 1.54
344
+ 34.2 2.1 2.75 1.78
345
+ 34.3 1.98 2.47 1.76
346
+ 34.4 2.15 2.89 1.82
347
+ 34.5 1.9 2.74 2.01
348
+ 34.6 2.42 3.02 2.08
349
+ 34.7 2.2 2.85 2.38
350
+ 34.8 1.45 2.83 2.14
351
+ 34.9 2.38 2.48 1.9
352
+ 35.0 2.17 2.45 2.22
353
+ 35.1 2.29 3.34 2.02
354
+ 35.2 1.51 2.57 1.64
355
+ 35.3 2.16 2.22 1.96
356
+ 35.4 2.1 1.98 1.92
357
+ 35.5 1.67 2.04 1.8
358
+ 35.6 1.9 1.54 2.1
359
+ 35.7 3.03 1.64 2.06
360
+ 35.8 2.65 1.4 2.65
361
+ 35.9 2.44 1.7 2.23
362
+ 36.0 2.61 1.46 1.95
363
+ 36.1 2.35 1.3 2.15
364
+ 36.2 2.42 1.34 1.67
365
+ 36.3 2.4 1.69 1.75
366
+ 36.4 2.24 2.14 1.77
367
+ 36.5 2.79 2.07 2.07
368
+ 36.6 2.77 2.07 1.79
369
+ 36.7 2.84 1.6 2.06
370
+ 36.8 2.3 1.54 1.69
371
+ 36.9 2.59 1.36 2.1
372
+ 37.0 2.68 1.54 2.08
373
+ 37.1 2.88 1.23 2.01
374
+ 37.2 2.88 1.27 1.45
375
+ 37.3 3.04 1.46 2.09
376
+ 37.4 2.84 1.45 1.64
377
+ 37.5 2.57 1.4 1.51
378
+ 37.6 3.11 1.45 1.64
379
+ 37.7 2.66 1.42 1.89
380
+ 37.8 2.54 1.55 1.52
381
+ 37.9 2.68 1.42 1.52
382
+ 38.0 2.03 1.4 1.91
383
+ 38.1 2.47 1.5 1.73
384
+ 38.2 2.36 1.59 1.87
385
+ 38.3 2.35 1.4 1.83
386
+ 38.4 1.93 1.55 1.67
387
+ 38.5 2.39 1.43 2.01
388
+ 38.6 2.57 1.45 2.03
389
+ 38.7 2.88 1.43 1.76
390
+ 38.8 2.41 1.14 1.99
391
+ 38.9 2.05 1.36 1.54
392
+ 39.0 2.53 1.31 1.67
393
+ 39.1 2.12 1.58 1.8
394
+ 39.2 1.83 1.3 1.83
395
+ 39.3 1.83 1.59 1.58
396
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+ 84.5 2.53 1.1 2.12
848
+ 84.6 2.81 1.21 1.96
849
+ 84.7 2.57 1.19 1.75
850
+ 84.8 1.69 1.88 1.73
851
+ 84.9 1.98 1.49 2.0
852
+ 85.0 2.2 1.41 1.68
853
+ 85.1 2.39 1.5 1.52
854
+ 85.2 2.16 1.06 1.74
855
+ 85.3 1.84 1.44 1.68
856
+ 85.4 2.42 1.2 1.73
857
+ 85.5 2.26 1.44 1.64
858
+ 85.6 2.39 1.01 1.72
859
+ 85.7 2.58 1.1 1.59
860
+ 85.8 2.46 1.1 1.81
861
+ 85.9 2.02 1.25 1.84
862
+ 86.0 2.27 1.54 2.06
863
+ 86.1 2.07 1.31 1.78
864
+ 86.2 2.28 1.4 2.38
865
+ 86.3 1.93 1.34 2.07
866
+ 86.4 2.5 0.93 2.2
867
+ 86.5 2.01 1.19 1.95
868
+ 86.6 1.97 1.12 2.15
869
+ 86.7 2.7 1.14 2.03
870
+ 86.8 2.59 1.24 1.94
871
+ 86.9 2.59 1.46 2.15
872
+ 87.0 2.85 1.33 1.76
873
+ 87.1 2.15 1.17 1.95
874
+ 87.2 1.91 1.25 1.88
875
+ 87.3 2.13 1.22 2.07
876
+ 87.4 2.29 1.25 2.17
877
+ 87.5 1.81 1.34 2.1
878
+ 87.6 2.46 1.13 1.94
879
+ 87.7 2.49 1.02 2.26
880
+ 87.8 2.16 0.99 2.12
881
+ 87.9 2.41 1.21 2.04
882
+ 88.0 2.26 1.13 1.74
883
+ 88.1 1.65 1.47 1.82
884
+ 88.2 1.9 1.08 2.06
885
+ 88.3 2.07 1.06 2.43
886
+ 88.4 2.04 1.13 2.15
887
+ 88.5 2.2 1.11 2.14
888
+ 88.6 2.03 1.28 2.12
889
+ 88.7 2.07 1.11 1.68
890
+ 88.8 1.61 1.16 1.63
891
+ 88.9 1.61 1.07 2.21
892
+ 89.0 1.48 1.05 2.02
893
+ 89.1 1.53 1.17 1.96
894
+ 89.2 2.0 1.03 1.9
895
+ 89.3 1.66 1.43 1.88
896
+ 89.4 1.4 1.43 1.68
897
+ 89.5 2.03 1.3 1.56
898
+ 89.6 2.0 1.02 1.83
899
+ 89.7 1.85 1.29 1.78
900
+ 89.8 2.06 1.48 1.33
901
+ 89.9 1.87 1.2 1.99
902
+ 90.0 2.26 1.28 1.7
903
+ 90.1 2.23 1.52 1.66
904
+ 90.2 1.8 1.19 1.48
905
+ 90.3 2.07 0.91 1.65
906
+ 90.4 1.65 1.25 1.72
907
+ 90.5 1.99 1.39 1.98
908
+ 90.6 1.91 1.24 1.7
909
+ 90.7 1.8 1.23 1.74
910
+ 90.8 1.91 1.27 1.66
911
+ 90.9 1.73 1.37 1.96
912
+ 91.0 1.56 1.38 1.84
913
+ 91.1 1.78 1.13 1.93
914
+ 91.2 2.37 1.19 1.81
915
+ 91.3 2.21 1.46 1.88
916
+ 91.4 1.97 1.39 1.88
917
+ 91.5 1.72 1.06 1.7
918
+ 91.6 1.71 1.24 2.16
919
+ 91.7 1.45 1.35 1.91
920
+ 91.8 1.8 1.33 1.76
921
+ 91.9 1.9 1.33 1.74
922
+ 92.0 2.1 1.21 2.03
923
+ 92.1 1.91 1.5 1.85
924
+ 92.2 1.73 1.21 1.94
925
+ 92.3 1.87 1.16 1.62
926
+ 92.4 1.44 1.33 1.69
927
+ 92.5 1.92 1.21 1.79
928
+ 92.6 2.04 1.01 1.65
929
+ 92.7 1.57 1.15 1.89
930
+ 92.8 1.96 1.24 1.72
931
+ 92.9 1.77 1.22 1.9
932
+ 93.0 1.65 1.31 1.96
933
+ 93.1 1.59 1.18 2.3
934
+ 93.2 1.7 1.16 2.03
935
+ 93.3 1.92 1.5 1.94
936
+ 93.4 1.68 1.22 2.13
937
+ 93.5 1.56 1.32 2.04
938
+ 93.6 1.84 1.2 2.04
939
+ 93.7 2.05 1.27 2.15
940
+ 93.8 2.02 1.16 2.01
941
+ 93.9 2.09 1.34 1.88
942
+ 94.0 2.56 1.5 1.87
943
+ 94.1 1.57 1.29 1.8
944
+ 94.2 1.59 1.7 2.07
945
+ 94.3 1.79 1.56 1.66
946
+ 94.4 2.0 1.18 1.76
947
+ 94.5 1.64 1.17 2.17
948
+ 94.6 1.45 1.15 1.94
949
+ 94.7 1.47 1.19 1.66
950
+ 94.8 1.46 1.06 1.75
951
+ 94.9 1.77 1.12 1.8
952
+ 95.0 2.45 1.2 1.69
953
+ 95.1 2.3 1.19 1.63
954
+ 95.2 2.51 1.11 1.75
955
+ 95.3 2.3 1.27 1.63
956
+ 95.4 2.13 1.43 1.68
957
+ 95.5 2.11 1.17 2.16
958
+ 95.6 1.94 1.46 1.7
959
+ 95.7 2.01 1.43 1.76
960
+ 95.8 1.74 1.45 1.79
961
+ 95.9 2.05 1.72 1.92
962
+ 96.0 2.47 1.47 1.74
963
+ 96.1 1.9 1.5 1.76
964
+ 96.2 2.05 1.32 1.61
965
+ 96.3 2.49 1.22 1.93
966
+ 96.4 2.1 1.0 1.9
967
+ 96.5 1.84 1.04 1.84
968
+ 96.6 1.41 1.15 1.96
969
+ 96.7 1.55 1.11 2.0
970
+ 96.8 2.11 1.08 2.11
971
+ 96.9 1.45 1.21 1.92
972
+ 97.0 1.7 1.15 2.11
973
+ 97.1 1.41 1.18 2.31
974
+ 97.2 1.94 0.98 2.15
975
+ 97.3 1.96 1.06 2.1
976
+ 97.4 1.82 0.97 1.84
977
+ 97.5 2.14 1.23 1.92
978
+ 97.6 2.28 1.01 1.75
979
+ 97.7 1.91 0.94 2.02
980
+ 97.8 2.04 1.2 2.21
981
+ 97.9 1.96 1.23 1.72
982
+ 98.0 1.74 1.37 1.9
983
+ 98.1 1.86 1.34 2.01
984
+ 98.2 2.25 1.23 1.86
985
+ 98.3 2.14 1.16 1.91
986
+ 98.4 2.04 1.2 1.67
987
+ 98.5 2.31 1.26 2.0
988
+ 98.6 2.1 1.34 1.87
989
+ 98.7 1.75 1.52 1.85
990
+ 98.8 2.18 1.32 1.89
991
+ 98.9 2.44 1.08 1.79
992
+ 99.0 1.82 1.1 1.89
993
+ 99.1 2.15 1.04 1.81
994
+ 99.2 2.13 1.23 1.92
995
+ 99.3 1.45 0.97 2.1
996
+ 99.4 1.34 1.22 2.2
997
+ 99.5 1.93 1.45 2.24
998
+ 99.6 1.59 1.46 2.48
999
+ 99.7 1.74 2.01 2.17
1000
+ 99.8 2.2 1.96 2.01
1001
+ 99.9 2.08 1.65 2.63
1002
+ 100.0 1.77 1.57 2.4
atlas_1000_analysis/1ifg_A/1ifg_A_RMSF.tsv ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ P 3.33 3.81 4.02
3
+ L 1.64 1.73 1.8
4
+ E 1.47 1.53 1.89
5
+ K 1.54 1.65 2.24
6
+ I 1.56 1.69 2.28
7
+ A 1.31 1.48 1.72
8
+ P 1.21 1.27 1.16
9
+ Y 0.88 0.82 0.82
10
+ P 0.98 0.9 0.89
11
+ Q 1.06 0.92 0.9
12
+ A 1.0 0.83 0.86
13
+ E 1.1 1.04 1.19
14
+ K 1.24 1.21 1.36
15
+ G 1.06 1.04 1.05
16
+ M 0.8 0.77 0.77
17
+ K 0.67 0.68 0.65
18
+ R 0.59 0.57 0.57
19
+ Q 0.64 0.63 0.58
20
+ V 0.58 0.54 0.58
21
+ I 0.58 0.57 0.6
22
+ Q 0.75 0.71 0.7
23
+ L 0.7 0.76 0.71
24
+ T 0.91 1.04 0.94
25
+ P 1.06 1.28 1.07
26
+ Q 1.33 1.59 1.28
27
+ E 1.96 2.25 1.8
28
+ D 1.58 1.99 1.5
29
+ E 1.16 1.47 1.18
30
+ S 1.3 1.78 1.42
31
+ T 1.33 1.52 1.41
32
+ L 0.97 0.98 0.92
33
+ K 0.82 0.77 0.77
34
+ V 0.68 0.66 0.64
35
+ E 0.75 0.72 0.72
36
+ L 0.71 0.65 0.72
37
+ L 0.8 0.73 0.76
38
+ I 0.75 0.7 0.71
39
+ G 0.88 0.82 0.78
40
+ Q 0.91 0.88 0.76
41
+ T 0.95 0.93 0.78
42
+ L 0.98 1.01 0.83
43
+ E 1.15 1.09 1.12
44
+ V 1.13 1.12 1.28
45
+ D 1.4 1.21 1.46
46
+ C 1.84 1.5 2.13
47
+ N 1.94 1.68 2.0
48
+ L 1.88 1.76 1.62
49
+ H 1.39 1.32 1.21
50
+ R 1.4 1.38 0.92
51
+ L 1.01 0.97 0.82
52
+ G 1.3 1.1 0.94
53
+ G 1.1 0.91 0.97
54
+ K 1.06 0.91 1.01
55
+ L 0.84 0.73 0.84
56
+ E 0.8 0.69 0.82
57
+ N 0.74 0.67 0.78
58
+ K 0.7 0.64 0.72
59
+ T 0.83 0.76 0.82
60
+ L 1.07 0.86 0.87
61
+ E 1.58 1.38 1.32
62
+ G 1.72 1.55 1.47
63
+ W 1.64 1.31 1.21
64
+ G 1.24 1.15 1.1
65
+ Y 0.98 0.85 0.83
66
+ D 0.94 0.77 0.74
67
+ Y 0.58 0.54 0.55
68
+ Y 0.53 0.49 0.54
69
+ V 0.58 0.52 0.59
70
+ F 0.66 0.6 0.67
71
+ D 1.0 0.82 0.94
72
+ K 1.36 1.02 1.26
73
+ V 1.19 1.02 1.1
74
+ S 1.4 1.19 1.06
75
+ S 1.7 1.49 1.08
76
+ P 2.36 2.33 0.99
77
+ V 2.42 2.85 1.74
78
+ S 2.84 2.97 2.03
79
+ T 3.0 3.89 2.0
80
+ M 2.9 2.97 2.64
81
+ M 3.02 3.15 2.86
82
+ A 3.0 2.96 3.15
83
+ C 2.46 2.16 2.33
84
+ P 2.85 2.34 2.97
85
+ D 2.45 1.95 3.2
86
+ G 2.67 2.29 2.94
87
+ K 2.15 2.03 2.26
88
+ K 1.62 1.53 1.62
89
+ E 1.46 1.38 1.52
90
+ K 1.31 1.19 1.21
91
+ K 1.1 1.05 1.04
92
+ F 0.98 0.92 0.88
93
+ V 0.93 0.92 0.7
94
+ T 0.92 0.88 0.77
95
+ A 0.89 0.81 0.84
96
+ Y 1.02 0.93 1.03
97
+ L 0.97 0.88 1.04
98
+ G 1.6 1.41 1.63
99
+ D 1.77 1.51 2.25
100
+ A 1.64 1.34 2.38
101
+ G 1.16 1.02 1.5
102
+ M 0.78 0.8 0.82
103
+ L 0.79 0.83 0.73
104
+ R 0.86 0.88 0.81
105
+ Y 0.74 0.79 0.7
106
+ N 0.84 0.86 0.79
107
+ S 0.79 0.84 0.8
108
+ K 0.94 0.98 0.95
109
+ L 1.01 0.86 0.85
110
+ P 0.82 0.75 0.74
111
+ I 0.58 0.6 0.59
112
+ V 0.49 0.48 0.48
113
+ V 0.48 0.47 0.48
114
+ Y 0.51 0.51 0.51
115
+ T 0.64 0.6 0.61
116
+ P 0.78 0.76 0.72
117
+ D 0.88 0.88 0.79
118
+ N 0.97 0.96 0.89
119
+ V 0.82 0.78 0.75
120
+ D 0.82 0.72 0.74
121
+ V 0.68 0.63 0.63
122
+ K 0.7 0.66 0.67
123
+ Y 0.65 0.61 0.64
124
+ R 0.74 0.71 0.77
125
+ V 0.77 0.75 0.79
126
+ W 0.98 0.99 0.92
127
+ A 1.4 1.44 1.28
128
+ D 2.11 2.09 1.87
129
+ G 1.93 1.97 1.72
130
+ K 1.49 1.77 1.38
131
+ A 1.21 1.52 1.17
132
+ E 1.12 1.31 1.16
133
+ E 1.28 1.36 1.43
134
+ K 1.21 1.18 1.25
135
+ I 0.91 0.84 0.91
136
+ D 0.76 0.74 0.8
137
+ N 0.75 0.72 0.75
138
+ A 0.64 0.61 0.63
139
+ V 0.74 0.71 0.76
140
+ V 0.9 0.89 0.78
141
+ R 1.18 1.09 1.19
atlas_1000_analysis/1ifg_A/1ifg_A_contacts.tsv ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ P 0 0 0 0 - - - -
3
+ L 0 0 0 0 - - - -
4
+ E 0 0 0 0 - - - -
5
+ K 0 0 0 0 - - - -
6
+ I 0 0 0 0 - - - -
7
+ A 0 0 0 0 - - - -
8
+ P 0 0 0 0 - - - -
9
+ Y 0 0 0 0 - - - -
10
+ P 0 0 0 0 - - - -
11
+ Q 0 0 0 0 - - - -
12
+ A 0 0 0 0 - - - -
13
+ E 0 0 0 0 - - - -
14
+ K 0 0 0 0 - - - -
15
+ G 0 0 0 0 - - - -
16
+ M 0 0 0 0 - - - -
17
+ K 0 0 0 0 - - - -
18
+ R 0 0 0 0 - - - -
19
+ Q 0 0 0 0 - - - -
20
+ V 0 0 0 0 - - - -
21
+ I 0 0 0 0 - - - -
22
+ Q 0 0 0 0 - - - -
23
+ L 0 0 0 0 - - - -
24
+ T 0 0 0 0 - - - -
25
+ P 0 0 0 0 - - - -
26
+ Q 0 0 0 0 - - - -
27
+ E 0 0 0 0 - - - -
28
+ D 0 0 0 0 - - - -
29
+ E 0 0 0 0 - - - -
30
+ S 0 0 0 0 - - - -
31
+ T 0 0 0 0 - - - -
32
+ L 0 0 0 0 - - - -
33
+ K 0 0 0 0 - - - -
34
+ V 0 0 0 0 - - - -
35
+ E 0 0 0 0 - - - -
36
+ L 0 0 0 0 - - - -
37
+ L 0 0 0 0 - - - -
38
+ I 0 0 0 0 - - - -
39
+ G 0 0 0 0 - - - -
40
+ Q 0 0 0 0 - - - -
41
+ T 0 0 0 0 - - - -
42
+ L 0 0 0 0 - - - -
43
+ E 0 0 0 0 - - - -
44
+ V 0 0 0 0 - - - -
45
+ D 0 0 0 0 - - - -
46
+ C 0 0 0 0 - - - -
47
+ N 0 0 0 0 - - - -
48
+ L 0 0 0 0 - - - -
49
+ H 0 0 0 0 - - - -
50
+ R 0 0 0 0 - - - -
51
+ L 0 0 0 0 - - - -
52
+ G 0 0 0 0 - - - -
53
+ G 0 0 0 0 - - - -
54
+ K 0 0 0 0 - - - -
55
+ L 0 0 0 0 - - - -
56
+ E 0 0 0 0 - - - -
57
+ N 0 0 0 0 - - - -
58
+ K 0 0 0 0 - - - -
59
+ T 0 0 0 0 - - - -
60
+ L 0 0 0 0 - - - -
61
+ E 0 0 0 0 - - - -
62
+ G 0 0 0 0 - - - -
63
+ W 0 0 0 0 - - - -
64
+ G 0 0 0 0 - - - -
65
+ Y 0 0 0 0 - - - -
66
+ D 0 0 0 0 - - - -
67
+ Y 0 0 0 0 - - - -
68
+ Y 0 0 0 0 - - - -
69
+ V 0 0 0 0 - - - -
70
+ F 0 0 0 0 - - - -
71
+ D 0 0 0 0 - - - -
72
+ K 0 0 0 0 - - - -
73
+ V 0 0 0 0 - - - -
74
+ S 0 0 0 0 - - - -
75
+ S 0 0 0 0 - - - -
76
+ P 0 0 0 0 - - - -
77
+ V 0 0 0 0 - - - -
78
+ S 0 0 0 0 - - - -
79
+ T 0 0 0 0 - - - -
80
+ M 0 0 0 0 - - - -
81
+ M 0 0 0 0 - - - -
82
+ A 0 0 0 0 - - - -
83
+ C 0 0 0 0 - - - -
84
+ P 0 0 0 0 - - - -
85
+ D 0 0 0 0 - - - -
86
+ G 0 0 0 0 - - - -
87
+ K 0 0 0 0 - - - -
88
+ K 0 0 0 0 - - - -
89
+ E 0 0 0 0 - - - -
90
+ K 0 0 0 0 - - - -
91
+ K 0 0 0 0 - - - -
92
+ F 0 0 0 0 - - - -
93
+ V 0 0 0 0 - - - -
94
+ T 0 0 0 0 - - - -
95
+ A 0 0 0 0 - - - -
96
+ Y 0 0 0 0 - - - -
97
+ L 0 0 0 0 - - - -
98
+ G 0 0 0 0 - - - -
99
+ D 0 0 0 0 - - - -
100
+ A 0 0 0 0 - - - -
101
+ G 0 0 0 0 - - - -
102
+ M 0 0 0 0 - - - -
103
+ L 0 0 0 0 - - - -
104
+ R 0 0 0 0 - - - -
105
+ Y 0 0 0 0 - - - -
106
+ N 0 0 0 0 - - - -
107
+ S 0 0 0 0 - - - -
108
+ K 0 0 0 0 - - - -
109
+ L 0 0 0 0 - - - -
110
+ P 0 0 0 0 - - - -
111
+ I 0 0 0 0 - - - -
112
+ V 0 0 0 0 - - - -
113
+ V 0 0 0 0 - - - -
114
+ Y 0 0 0 0 - - - -
115
+ T 0 0 0 0 - - - -
116
+ P 0 0 0 0 - - - -
117
+ D 0 0 0 0 - - - -
118
+ N 0 0 0 0 - - - -
119
+ V 0 0 0 0 - - - -
120
+ D 0 0 0 0 - - - -
121
+ V 0 0 0 0 - - - -
122
+ K 0 0 0 0 - - - -
123
+ Y 0 0 0 0 - - - -
124
+ R 0 0 0 0 - - - -
125
+ V 0 0 0 0 - - - -
126
+ W 0 0 0 0 - - - -
127
+ A 0 0 0 0 - - - -
128
+ D 0 0 0 0 - - - -
129
+ G 0 0 0 0 - - - -
130
+ K 0 0 0 0 - - - -
131
+ A 0 0 0 0 - - - -
132
+ E 0 0 0 0 - - - -
133
+ E 0 0 0 0 - - - -
134
+ K 0 0 0 0 - - - -
135
+ I 0 0 0 0 - - - -
136
+ D 0 0 0 0 - - - -
137
+ N 0 0 0 0 - - - -
138
+ A 0 0 0 0 - - - -
139
+ V 0 0 0 0 - - - -
140
+ V 0 0 0 0 - - - -
141
+ R 0 0 0 0 - - - -
atlas_1000_analysis/1ifg_A/1ifg_A_corresp.tsv ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ P P 6 1 1 0 0 0 0 0
3
+ L L 7 2 2 0 0 0 0 0
4
+ E E 8 3 3 0 0 0 0 0
5
+ K K 9 4 4 0 0 0 0 0
6
+ I I 10 5 5 0 0 0 0 0
7
+ A A 11 6 6 0 0 0 0 0
8
+ P P 12 7 7 0 0 0 0 0
9
+ Y Y 13 8 8 0 0 0 0 0
10
+ P P 14 9 9 0 0 0 0 0
11
+ Q Q 15 10 10 0 0 0 0 0
12
+ A A 16 11 11 0 0 0 0 0
13
+ E E 17 12 12 0 0 0 0 0
14
+ K K 18 13 13 0 0 0 0 0
15
+ G G 19 14 14 0 0 0 0 0
16
+ M M 20 15 15 0 0 0 0 0
17
+ K K 21 16 16 0 0 0 0 0
18
+ R R 22 17 17 0 0 0 0 0
19
+ Q Q 23 18 18 0 0 0 0 0
20
+ V V 24 19 19 0 0 0 0 0
21
+ I I 25 20 20 0 0 0 0 0
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atlas_1000_analysis/1ifg_A/1ifg_A_gyrate.tsv ADDED
@@ -0,0 +1,1001 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 16.7 16.84 16.8
3
+ 0.2 16.7 16.81 16.85
4
+ 0.3 17.0 16.66 16.78
5
+ 0.4 16.7 16.7 16.8
6
+ 0.5 16.7 16.8 16.84
7
+ 0.6 16.86 16.67 16.78
8
+ 0.7 16.63 16.53 16.74
9
+ 0.8 16.68 16.54 16.91
10
+ 0.9 16.7 16.72 16.77
11
+ 1.0 16.68 16.65 16.97
12
+ 1.1 16.9 16.72 16.72
13
+ 1.2 16.76 16.8 16.7
14
+ 1.3 16.8 16.58 16.78
15
+ 1.4 16.76 16.61 16.75
16
+ 1.5 16.83 16.69 16.77
17
+ 1.6 16.71 16.67 16.82
18
+ 1.7 16.65 16.71 16.79
19
+ 1.8 16.65 16.7 16.81
20
+ 1.9 16.67 16.66 16.71
21
+ 2.0 16.7 16.65 16.8
22
+ 2.1 16.74 16.8 16.65
23
+ 2.2 16.73 16.82 16.85
24
+ 2.3 16.65 16.86 16.74
25
+ 2.4 16.88 16.86 16.78
26
+ 2.5 16.73 16.66 17.06
27
+ 2.6 17.03 16.85 16.82
28
+ 2.7 16.92 16.75 16.87
29
+ 2.8 16.94 16.97 16.93
30
+ 2.9 16.86 17.03 16.8
31
+ 3.0 16.69 16.8 16.97
32
+ 3.1 16.83 16.82 16.75
33
+ 3.2 16.72 16.7 16.73
34
+ 3.3 16.92 16.83 16.87
35
+ 3.4 16.83 16.72 16.67
36
+ 3.5 16.91 17.04 16.67
37
+ 3.6 16.84 17.05 16.71
38
+ 3.7 16.86 17.12 16.76
39
+ 3.8 16.8 17.0 16.91
40
+ 3.9 16.76 17.14 16.82
41
+ 4.0 16.86 17.11 16.78
42
+ 4.1 16.65 17.12 16.72
43
+ 4.2 16.97 17.2 16.72
44
+ 4.3 16.83 17.12 16.75
45
+ 4.4 16.62 17.04 16.64
46
+ 4.5 16.77 16.65 16.77
47
+ 4.6 16.89 17.08 16.79
48
+ 4.7 16.69 17.07 16.83
49
+ 4.8 16.77 17.11 16.88
50
+ 4.9 16.69 17.09 16.8
51
+ 5.0 16.95 17.13 16.89
52
+ 5.1 17.05 17.05 16.99
53
+ 5.2 16.97 17.16 16.95
54
+ 5.3 16.72 17.17 17.02
55
+ 5.4 16.79 17.26 16.98
56
+ 5.5 16.69 17.09 16.95
57
+ 5.6 16.54 17.11 16.98
58
+ 5.7 16.8 17.01 16.88
59
+ 5.8 16.93 17.09 17.0
60
+ 5.9 16.91 17.07 16.95
61
+ 6.0 16.81 17.03 16.92
62
+ 6.1 16.71 17.32 16.84
63
+ 6.2 16.82 17.18 16.93
64
+ 6.3 16.7 17.04 16.72
65
+ 6.4 16.7 17.06 16.91
66
+ 6.5 16.83 17.05 16.87
67
+ 6.6 16.86 16.95 16.93
68
+ 6.7 16.63 17.13 16.7
69
+ 6.8 16.63 17.01 16.77
70
+ 6.9 16.89 17.29 17.02
71
+ 7.0 16.78 17.1 17.03
72
+ 7.1 16.84 16.83 17.04
73
+ 7.2 16.98 17.23 16.96
74
+ 7.3 16.81 17.04 17.06
75
+ 7.4 17.02 17.11 16.94
76
+ 7.5 17.13 17.07 16.91
77
+ 7.6 16.76 17.11 16.91
78
+ 7.7 16.96 17.38 16.97
79
+ 7.8 17.06 17.19 16.92
80
+ 7.9 16.95 17.2 16.86
81
+ 8.0 16.8 17.18 16.69
82
+ 8.1 16.98 16.93 17.02
83
+ 8.2 16.87 17.13 16.92
84
+ 8.3 16.79 17.13 17.0
85
+ 8.4 16.79 17.16 16.91
86
+ 8.5 16.76 16.97 16.89
87
+ 8.6 16.86 17.07 17.14
88
+ 8.7 16.9 17.23 16.88
89
+ 8.8 16.64 17.22 16.87
90
+ 8.9 16.74 17.18 16.84
91
+ 9.0 16.77 17.14 16.83
92
+ 9.1 16.83 16.82 16.74
93
+ 9.2 16.83 17.05 16.94
94
+ 9.3 16.98 17.11 16.83
95
+ 9.4 16.87 17.14 16.83
96
+ 9.5 16.85 17.14 17.04
97
+ 9.6 16.84 17.06 16.97
98
+ 9.7 16.84 17.13 16.84
99
+ 9.8 16.89 17.04 17.01
100
+ 9.9 16.84 17.02 16.96
101
+ 10.0 16.91 17.19 16.77
102
+ 10.1 16.8 17.25 16.73
103
+ 10.2 16.9 17.24 16.73
104
+ 10.3 16.92 17.23 16.76
105
+ 10.4 16.95 17.28 16.81
106
+ 10.5 16.98 17.11 16.8
107
+ 10.6 16.86 17.12 16.72
108
+ 10.7 17.06 17.16 16.72
109
+ 10.8 16.8 17.18 17.0
110
+ 10.9 16.82 16.98 16.95
111
+ 11.0 16.95 17.04 17.37
112
+ 11.1 16.8 17.09 17.37
113
+ 11.2 16.91 17.18 17.09
114
+ 11.3 16.94 17.05 17.11
115
+ 11.4 16.96 17.1 17.01
116
+ 11.5 16.91 17.13 17.23
117
+ 11.6 16.9 17.02 17.05
118
+ 11.7 16.96 17.08 17.19
119
+ 11.8 16.84 17.23 17.22
120
+ 11.9 16.85 17.16 17.15
121
+ 12.0 16.91 17.27 17.14
122
+ 12.1 16.9 17.09 17.11
123
+ 12.2 16.93 17.24 17.12
124
+ 12.3 16.9 17.15 16.99
125
+ 12.4 16.99 17.26 17.08
126
+ 12.5 16.88 17.22 17.01
127
+ 12.6 16.9 17.24 17.2
128
+ 12.7 16.9 17.09 17.07
129
+ 12.8 17.07 17.1 17.06
130
+ 12.9 16.85 17.28 17.1
131
+ 13.0 16.9 17.06 17.09
132
+ 13.1 16.87 17.02 16.89
133
+ 13.2 16.92 17.06 16.84
134
+ 13.3 17.07 17.09 17.17
135
+ 13.4 17.06 17.01 17.24
136
+ 13.5 16.98 17.05 17.14
137
+ 13.6 17.17 17.08 16.94
138
+ 13.7 17.06 17.06 17.09
139
+ 13.8 16.99 16.95 17.15
140
+ 13.9 17.09 16.85 16.89
141
+ 14.0 16.96 16.86 17.2
142
+ 14.1 17.03 16.73 17.3
143
+ 14.2 16.99 16.81 17.17
144
+ 14.3 17.07 16.83 17.12
145
+ 14.4 16.99 16.8 17.09
146
+ 14.5 17.07 16.84 16.94
147
+ 14.6 17.05 16.62 16.99
148
+ 14.7 16.93 16.96 17.08
149
+ 14.8 17.07 17.11 17.02
150
+ 14.9 16.9 17.12 17.03
151
+ 15.0 16.88 17.16 17.08
152
+ 15.1 16.87 17.25 17.08
153
+ 15.2 17.02 17.28 17.04
154
+ 15.3 16.83 17.0 17.26
155
+ 15.4 16.98 17.14 17.0
156
+ 15.5 17.02 17.47 17.15
157
+ 15.6 16.97 17.44 17.03
158
+ 15.7 16.94 17.03 17.2
159
+ 15.8 17.04 17.19 16.97
160
+ 15.9 16.99 17.41 17.06
161
+ 16.0 16.98 17.22 17.24
162
+ 16.1 17.11 17.32 17.22
163
+ 16.2 16.87 17.11 17.08
164
+ 16.3 16.93 17.21 17.16
165
+ 16.4 17.01 17.3 17.08
166
+ 16.5 16.67 17.23 17.14
167
+ 16.6 16.97 17.24 17.11
168
+ 16.7 16.91 17.34 17.04
169
+ 16.8 16.9 17.16 17.07
170
+ 16.9 16.91 17.19 17.04
171
+ 17.0 16.86 17.09 17.27
172
+ 17.1 16.81 17.0 17.1
173
+ 17.2 16.88 17.1 17.26
174
+ 17.3 16.79 17.32 17.29
175
+ 17.4 16.79 17.18 17.33
176
+ 17.5 16.87 17.26 17.05
177
+ 17.6 16.95 17.29 17.35
178
+ 17.7 16.89 17.24 17.14
179
+ 17.8 17.02 17.09 17.2
180
+ 17.9 16.87 17.18 17.14
181
+ 18.0 16.87 17.22 17.26
182
+ 18.1 16.8 17.33 17.12
183
+ 18.2 16.95 17.28 17.09
184
+ 18.3 16.84 17.21 17.18
185
+ 18.4 16.68 17.05 17.18
186
+ 18.5 16.79 17.17 17.12
187
+ 18.6 16.91 17.1 17.01
188
+ 18.7 16.96 17.15 17.06
189
+ 18.8 16.8 17.12 17.09
190
+ 18.9 16.99 17.23 17.02
191
+ 19.0 16.93 17.24 17.07
192
+ 19.1 16.81 17.09 16.94
193
+ 19.2 16.79 17.23 17.01
194
+ 19.3 16.83 17.21 17.0
195
+ 19.4 16.99 16.98 17.04
196
+ 19.5 16.92 17.17 17.09
197
+ 19.6 16.98 17.09 16.82
198
+ 19.7 17.1 17.0 16.93
199
+ 19.8 16.96 17.35 16.97
200
+ 19.9 17.13 17.34 17.07
201
+ 20.0 16.95 17.2 17.02
202
+ 20.1 16.93 17.0 17.0
203
+ 20.2 16.9 17.01 17.04
204
+ 20.3 16.94 16.97 17.07
205
+ 20.4 16.89 17.03 17.03
206
+ 20.5 17.04 17.28 16.99
207
+ 20.6 16.89 17.09 17.18
208
+ 20.7 16.96 17.05 17.07
209
+ 20.8 16.95 17.16 17.08
210
+ 20.9 17.11 17.06 17.07
211
+ 21.0 17.2 17.28 16.98
212
+ 21.1 16.96 17.2 16.89
213
+ 21.2 17.11 17.12 17.02
214
+ 21.3 17.13 16.93 17.14
215
+ 21.4 17.17 17.1 16.98
216
+ 21.5 17.07 17.1 17.03
217
+ 21.6 16.92 17.09 16.97
218
+ 21.7 17.12 17.08 17.03
219
+ 21.8 16.96 17.24 16.99
220
+ 21.9 17.21 17.15 16.76
221
+ 22.0 17.01 17.22 17.04
222
+ 22.1 17.2 17.31 16.84
223
+ 22.2 17.1 17.38 17.22
224
+ 22.3 17.08 17.19 17.01
225
+ 22.4 17.05 17.25 17.17
226
+ 22.5 17.13 17.35 16.99
227
+ 22.6 17.17 17.38 17.01
228
+ 22.7 17.09 17.41 17.13
229
+ 22.8 17.25 17.2 16.89
230
+ 22.9 17.06 17.26 17.05
231
+ 23.0 17.13 17.27 17.08
232
+ 23.1 17.18 17.47 17.02
233
+ 23.2 17.23 17.41 17.12
234
+ 23.3 17.04 17.27 16.96
235
+ 23.4 17.2 17.31 17.06
236
+ 23.5 17.1 17.31 17.1
237
+ 23.6 17.07 17.22 17.01
238
+ 23.7 17.16 17.21 17.19
239
+ 23.8 17.14 17.26 17.11
240
+ 23.9 17.14 17.07 17.02
241
+ 24.0 17.09 17.21 16.99
242
+ 24.1 16.86 17.12 17.06
243
+ 24.2 16.82 17.1 16.97
244
+ 24.3 16.8 17.18 17.12
245
+ 24.4 17.13 17.07 16.97
246
+ 24.5 16.8 17.17 17.09
247
+ 24.6 16.95 17.04 17.16
248
+ 24.7 16.95 17.2 17.33
249
+ 24.8 16.85 17.06 17.18
250
+ 24.9 17.06 17.07 17.03
251
+ 25.0 17.0 17.22 16.94
252
+ 25.1 17.18 17.04 17.01
253
+ 25.2 16.94 17.11 17.05
254
+ 25.3 17.12 17.1 17.01
255
+ 25.4 16.95 17.09 16.74
256
+ 25.5 17.04 17.22 16.9
257
+ 25.6 16.98 17.14 16.81
258
+ 25.7 17.15 17.1 16.85
259
+ 25.8 16.9 17.29 16.88
260
+ 25.9 16.9 17.24 17.07
261
+ 26.0 16.78 17.29 16.76
262
+ 26.1 16.87 17.21 16.79
263
+ 26.2 16.95 17.02 16.93
264
+ 26.3 16.86 17.12 16.97
265
+ 26.4 16.76 17.16 16.82
266
+ 26.5 17.02 17.07 17.09
267
+ 26.6 17.02 17.16 16.94
268
+ 26.7 16.85 17.37 16.89
269
+ 26.8 17.08 17.2 16.86
270
+ 26.9 17.02 17.22 17.09
271
+ 27.0 17.07 17.23 17.12
272
+ 27.1 17.12 17.14 17.07
273
+ 27.2 16.93 17.17 16.98
274
+ 27.3 16.93 16.94 17.1
275
+ 27.4 17.04 16.92 17.13
276
+ 27.5 16.81 17.09 17.07
277
+ 27.6 16.98 16.96 16.94
278
+ 27.7 16.91 17.06 16.92
279
+ 27.8 16.98 17.08 17.02
280
+ 27.9 17.06 17.1 17.11
281
+ 28.0 16.82 17.22 16.95
282
+ 28.1 16.9 17.29 16.87
283
+ 28.2 17.08 17.33 16.97
284
+ 28.3 17.06 17.41 17.05
285
+ 28.4 17.21 17.15 16.9
286
+ 28.5 16.96 17.32 17.02
287
+ 28.6 17.0 17.22 16.94
288
+ 28.7 17.15 17.26 17.02
289
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1001
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atlas_1000_analysis/1ifg_A/1ifg_A_pLDDT.tsv ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
+ P 77.02
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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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
+ Q 96.81
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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67
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68
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69
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71
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72
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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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82
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83
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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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109
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110
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111
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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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121
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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
+ A 96.68
128
+ D 92.36
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
+ N 98.53
138
+ A 98.41
139
+ V 97.97
140
+ V 96.95
141
+ R 91.3
atlas_1000_analysis/1ifg_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/1ifg_A/extract.done ADDED
@@ -0,0 +1 @@
 
 
1
+ ok
atlas_1000_analysis/1pcf_C/1pcf_C.pdb ADDED
@@ -0,0 +1,1106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK GENERATED BY TRJCONV
2
+ TITLE Protein in water t= 0.00000 step= 0
3
+ REMARK THIS IS A SIMULATION BOX
4
+ CRYST1 61.197 61.267 45.430 90.00 90.00 90.00 P 1 1
5
+ MODEL 1
6
+ ATOM 1 N ALA 1 41.600 29.920 17.950 1.00 0.00 N
7
+ ATOM 2 H1 ALA 1 41.360 30.832 18.390 1.00 0.00 H
8
+ ATOM 3 H2 ALA 1 41.510 29.126 18.614 1.00 0.00 H
9
+ ATOM 4 H3 ALA 1 42.600 30.070 17.710 1.00 0.00 H
10
+ ATOM 5 CA ALA 1 40.740 29.780 16.850 1.00 0.00 C
11
+ ATOM 6 HA ALA 1 41.180 30.452 16.128 1.00 0.00 H
12
+ ATOM 7 CB ALA 1 40.600 28.290 16.480 1.00 0.00 C
13
+ ATOM 8 HB1 ALA 1 41.598 27.802 16.490 1.00 0.00 H
14
+ ATOM 9 HB2 ALA 1 39.898 27.768 17.162 1.00 0.00 H
15
+ ATOM 10 HB3 ALA 1 40.242 28.190 15.432 1.00 0.00 H
16
+ ATOM 11 C ALA 1 39.390 30.360 17.060 1.00 0.00 C
17
+ ATOM 12 O ALA 1 38.720 30.150 18.050 1.00 0.00 O
18
+ ATOM 13 N MET 2 38.880 31.190 16.110 1.00 0.00 N
19
+ ATOM 14 HN MET 2 39.508 31.290 15.342 1.00 0.00 H
20
+ ATOM 15 CA MET 2 37.610 31.890 16.160 1.00 0.00 C
21
+ ATOM 16 HA MET 2 37.128 31.750 17.116 1.00 0.00 H
22
+ ATOM 17 CB MET 2 37.910 33.420 16.070 1.00 0.00 C
23
+ ATOM 18 HB1 MET 2 38.668 33.710 15.312 1.00 0.00 H
24
+ ATOM 19 HB2 MET 2 37.062 34.028 15.690 1.00 0.00 H
25
+ ATOM 20 CG MET 2 38.340 33.990 17.420 1.00 0.00 C
26
+ ATOM 21 HG1 MET 2 39.050 33.290 17.910 1.00 0.00 H
27
+ ATOM 22 HG2 MET 2 38.790 34.998 17.300 1.00 0.00 H
28
+ ATOM 23 SD MET 2 37.000 34.340 18.550 1.00 0.00 S
29
+ ATOM 24 CE MET 2 36.570 36.020 18.110 1.00 0.00 C
30
+ ATOM 25 HE1 MET 2 36.280 36.140 17.044 1.00 0.00 H
31
+ ATOM 26 HE2 MET 2 35.722 36.430 18.698 1.00 0.00 H
32
+ ATOM 27 HE3 MET 2 37.458 36.688 18.080 1.00 0.00 H
33
+ ATOM 28 C MET 2 36.630 31.550 15.030 1.00 0.00 C
34
+ ATOM 29 O MET 2 37.030 31.540 13.870 1.00 0.00 O
35
+ ATOM 30 N PHE 3 35.430 31.260 15.320 1.00 0.00 N
36
+ ATOM 31 HN PHE 3 35.160 31.260 16.280 1.00 0.00 H
37
+ ATOM 32 CA PHE 3 34.340 30.900 14.390 1.00 0.00 C
38
+ ATOM 33 HA PHE 3 34.712 31.050 13.388 1.00 0.00 H
39
+ ATOM 34 CB PHE 3 33.900 29.450 14.670 1.00 0.00 C
40
+ ATOM 35 HB1 PHE 3 33.502 29.370 15.704 1.00 0.00 H
41
+ ATOM 36 HB2 PHE 3 33.220 28.980 13.930 1.00 0.00 H
42
+ ATOM 37 CG PHE 3 35.180 28.580 14.590 1.00 0.00 C
43
+ ATOM 38 CD1 PHE 3 35.710 28.420 13.340 1.00 0.00 C
44
+ ATOM 39 HD1 PHE 3 35.342 28.948 12.472 1.00 0.00 H
45
+ ATOM 40 CE1 PHE 3 36.830 27.580 13.180 1.00 0.00 C
46
+ ATOM 41 HE1 PHE 3 37.298 27.450 12.214 1.00 0.00 H
47
+ ATOM 42 CZ PHE 3 37.490 26.950 14.260 1.00 0.00 C
48
+ ATOM 43 HZ PHE 3 38.330 26.290 14.100 1.00 0.00 H
49
+ ATOM 44 CD2 PHE 3 35.820 27.900 15.720 1.00 0.00 C
50
+ ATOM 45 HD2 PHE 3 35.348 28.080 16.674 1.00 0.00 H
51
+ ATOM 46 CE2 PHE 3 37.000 27.180 15.530 1.00 0.00 C
52
+ ATOM 47 HE2 PHE 3 37.460 26.700 16.380 1.00 0.00 H
53
+ ATOM 48 C PHE 3 33.180 31.880 14.610 1.00 0.00 C
54
+ ATOM 49 O PHE 3 32.510 31.830 15.650 1.00 0.00 O
55
+ ATOM 50 N GLN 4 32.980 32.840 13.700 1.00 0.00 N
56
+ ATOM 51 HN GLN 4 33.732 33.160 13.128 1.00 0.00 H
57
+ ATOM 52 CA GLN 4 31.660 33.440 13.480 1.00 0.00 C
58
+ ATOM 53 HA GLN 4 31.400 34.200 14.200 1.00 0.00 H
59
+ ATOM 54 CB GLN 4 31.640 34.320 12.210 1.00 0.00 C
60
+ ATOM 55 HB1 GLN 4 32.592 34.880 12.330 1.00 0.00 H
61
+ ATOM 56 HB2 GLN 4 31.660 33.730 11.270 1.00 0.00 H
62
+ ATOM 57 CG GLN 4 30.400 35.240 12.180 1.00 0.00 C
63
+ ATOM 58 HG1 GLN 4 29.488 34.608 12.150 1.00 0.00 H
64
+ ATOM 59 HG2 GLN 4 30.350 35.768 13.156 1.00 0.00 H
65
+ ATOM 60 CD GLN 4 30.490 36.230 11.020 1.00 0.00 C
66
+ ATOM 61 OE1 GLN 4 30.840 35.930 9.900 1.00 0.00 O
67
+ ATOM 62 NE2 GLN 4 30.110 37.490 11.360 1.00 0.00 N
68
+ ATOM 63 1HE2 GLN 4 29.950 37.670 12.330 1.00 0.00 H
69
+ ATOM 64 2HE2 GLN 4 30.080 38.172 10.628 1.00 0.00 H
70
+ ATOM 65 C GLN 4 30.460 32.530 13.520 1.00 0.00 C
71
+ ATOM 66 O GLN 4 30.320 31.590 12.770 1.00 0.00 O
72
+ ATOM 67 N ILE 5 29.490 32.880 14.420 1.00 0.00 N
73
+ ATOM 68 HN ILE 5 29.600 33.570 15.130 1.00 0.00 H
74
+ ATOM 69 CA ILE 5 28.190 32.280 14.460 1.00 0.00 C
75
+ ATOM 70 HA ILE 5 28.080 31.662 13.582 1.00 0.00 H
76
+ ATOM 71 CB ILE 5 27.870 31.340 15.630 1.00 0.00 C
77
+ ATOM 72 HB ILE 5 26.798 31.070 15.520 1.00 0.00 H
78
+ ATOM 73 CG2 ILE 5 28.640 30.030 15.490 1.00 0.00 C
79
+ ATOM 74 1HG2 ILE 5 28.238 29.458 14.626 1.00 0.00 H
80
+ ATOM 75 2HG2 ILE 5 29.700 30.320 15.330 1.00 0.00 H
81
+ ATOM 76 3HG2 ILE 5 28.590 29.352 16.368 1.00 0.00 H
82
+ ATOM 77 CG1 ILE 5 28.130 32.090 17.010 1.00 0.00 C
83
+ ATOM 78 1HG1 ILE 5 29.200 32.310 17.210 1.00 0.00 H
84
+ ATOM 79 2HG1 ILE 5 27.660 33.080 16.830 1.00 0.00 H
85
+ ATOM 80 CD ILE 5 27.450 31.390 18.200 1.00 0.00 C
86
+ ATOM 81 HD1 ILE 5 27.520 31.992 19.132 1.00 0.00 H
87
+ ATOM 82 HD2 ILE 5 26.370 31.330 17.950 1.00 0.00 H
88
+ ATOM 83 HD3 ILE 5 27.970 30.420 18.360 1.00 0.00 H
89
+ ATOM 84 C ILE 5 27.090 33.340 14.420 1.00 0.00 C
90
+ ATOM 85 O ILE 5 25.900 33.000 14.390 1.00 0.00 O
91
+ ATOM 86 N GLY 6 27.460 34.620 14.290 1.00 0.00 N
92
+ ATOM 87 HN GLY 6 28.426 34.750 14.500 1.00 0.00 H
93
+ ATOM 88 CA GLY 6 26.430 35.630 14.150 1.00 0.00 C
94
+ ATOM 89 HA1 GLY 6 25.810 35.480 13.280 1.00 0.00 H
95
+ ATOM 90 HA2 GLY 6 25.904 35.630 15.094 1.00 0.00 H
96
+ ATOM 91 C GLY 6 27.150 36.880 13.950 1.00 0.00 C
97
+ ATOM 92 O GLY 6 28.370 36.980 14.130 1.00 0.00 O
98
+ ATOM 93 N LYS 7 26.330 37.940 13.810 1.00 0.00 N
99
+ ATOM 94 HN LYS 7 25.356 37.730 13.790 1.00 0.00 H
100
+ ATOM 95 CA LYS 7 26.890 39.280 13.680 1.00 0.00 C
101
+ ATOM 96 HA LYS 7 27.562 39.320 12.836 1.00 0.00 H
102
+ ATOM 97 CB LYS 7 25.740 40.300 13.210 1.00 0.00 C
103
+ ATOM 98 HB1 LYS 7 25.460 40.000 12.178 1.00 0.00 H
104
+ ATOM 99 HB2 LYS 7 24.892 40.070 13.890 1.00 0.00 H
105
+ ATOM 100 CG LYS 7 26.340 41.650 13.240 1.00 0.00 C
106
+ ATOM 101 HG1 LYS 7 27.128 41.800 14.008 1.00 0.00 H
107
+ ATOM 102 HG2 LYS 7 26.800 41.930 12.268 1.00 0.00 H
108
+ ATOM 103 CD LYS 7 25.300 42.720 13.610 1.00 0.00 C
109
+ ATOM 104 HD1 LYS 7 24.426 42.720 12.924 1.00 0.00 H
110
+ ATOM 105 HD2 LYS 7 24.810 42.460 14.572 1.00 0.00 H
111
+ ATOM 106 CE LYS 7 25.950 44.170 13.630 1.00 0.00 C
112
+ ATOM 107 HE1 LYS 7 25.116 44.894 13.750 1.00 0.00 H
113
+ ATOM 108 HE2 LYS 7 26.640 44.130 14.500 1.00 0.00 H
114
+ ATOM 109 NZ LYS 7 26.650 44.540 12.390 1.00 0.00 N
115
+ ATOM 110 HZ1 LYS 7 27.646 44.252 12.310 1.00 0.00 H
116
+ ATOM 111 HZ2 LYS 7 26.150 44.300 11.510 1.00 0.00 H
117
+ ATOM 112 HZ3 LYS 7 26.560 45.572 12.310 1.00 0.00 H
118
+ ATOM 113 C LYS 7 27.500 39.670 14.960 1.00 0.00 C
119
+ ATOM 114 O LYS 7 26.740 39.870 15.900 1.00 0.00 O
120
+ ATOM 115 N MET 8 28.850 39.800 15.040 1.00 0.00 N
121
+ ATOM 116 HN MET 8 29.382 39.660 14.208 1.00 0.00 H
122
+ ATOM 117 CA MET 8 29.520 40.080 16.260 1.00 0.00 C
123
+ ATOM 118 HA MET 8 30.528 40.350 15.980 1.00 0.00 H
124
+ ATOM 119 CB MET 8 28.940 41.320 17.140 1.00 0.00 C
125
+ ATOM 120 HB1 MET 8 27.942 41.070 17.560 1.00 0.00 H
126
+ ATOM 121 HB2 MET 8 29.590 41.460 18.030 1.00 0.00 H
127
+ ATOM 122 CG MET 8 28.870 42.730 16.460 1.00 0.00 C
128
+ ATOM 123 HG1 MET 8 27.996 42.670 15.778 1.00 0.00 H
129
+ ATOM 124 HG2 MET 8 28.690 43.510 17.230 1.00 0.00 H
130
+ ATOM 125 SD MET 8 30.330 43.350 15.640 1.00 0.00 S
131
+ ATOM 126 CE MET 8 31.510 43.980 16.950 1.00 0.00 C
132
+ ATOM 127 HE1 MET 8 31.780 43.178 17.670 1.00 0.00 H
133
+ ATOM 128 HE2 MET 8 32.346 44.454 16.396 1.00 0.00 H
134
+ ATOM 129 HE3 MET 8 31.002 44.768 17.548 1.00 0.00 H
135
+ ATOM 130 C MET 8 29.550 38.880 17.260 1.00 0.00 C
136
+ ATOM 131 O MET 8 30.120 38.940 18.340 1.00 0.00 O
137
+ ATOM 132 N ARG 9 28.980 37.710 16.960 1.00 0.00 N
138
+ ATOM 133 HN ARG 9 28.750 37.560 16.002 1.00 0.00 H
139
+ ATOM 134 CA ARG 9 28.830 36.600 17.910 1.00 0.00 C
140
+ ATOM 135 HA ARG 9 29.200 36.890 18.882 1.00 0.00 H
141
+ ATOM 136 CB ARG 9 27.380 36.160 18.010 1.00 0.00 C
142
+ ATOM 137 HB1 ARG 9 27.050 36.180 16.950 1.00 0.00 H
143
+ ATOM 138 HB2 ARG 9 27.260 35.166 18.492 1.00 0.00 H
144
+ ATOM 139 CG ARG 9 26.550 37.200 18.750 1.00 0.00 C
145
+ ATOM 140 HG1 ARG 9 26.630 37.000 19.840 1.00 0.00 H
146
+ ATOM 141 HG2 ARG 9 27.182 38.104 18.620 1.00 0.00 H
147
+ ATOM 142 CD ARG 9 25.100 37.410 18.310 1.00 0.00 C
148
+ ATOM 143 HD1 ARG 9 25.200 37.820 17.282 1.00 0.00 H
149
+ ATOM 144 HD2 ARG 9 24.452 36.512 18.220 1.00 0.00 H
150
+ ATOM 145 NE ARG 9 24.380 38.290 19.250 1.00 0.00 N
151
+ ATOM 146 HE ARG 9 24.170 37.890 20.142 1.00 0.00 H
152
+ ATOM 147 CZ ARG 9 24.240 39.620 19.110 1.00 0.00 C
153
+ ATOM 148 NH1 ARG 9 24.740 40.340 18.120 1.00 0.00 N
154
+ ATOM 149 1HH1 ARG 9 25.110 39.870 17.320 1.00 0.00 H
155
+ ATOM 150 2HH1 ARG 9 24.380 41.272 18.160 1.00 0.00 H
156
+ ATOM 151 NH2 ARG 9 23.590 40.260 20.090 1.00 0.00 N
157
+ ATOM 152 1HH2 ARG 9 23.760 39.820 20.972 1.00 0.00 H
158
+ ATOM 153 2HH2 ARG 9 23.730 41.250 20.120 1.00 0.00 H
159
+ ATOM 154 C ARG 9 29.760 35.510 17.490 1.00 0.00 C
160
+ ATOM 155 O ARG 9 29.600 35.050 16.340 1.00 0.00 O
161
+ ATOM 156 N TYR 10 30.650 35.010 18.360 1.00 0.00 N
162
+ ATOM 157 HN TYR 10 30.750 35.330 19.300 1.00 0.00 H
163
+ ATOM 158 CA TYR 10 31.670 34.030 17.870 1.00 0.00 C
164
+ ATOM 159 HA TYR 10 31.388 33.638 16.904 1.00 0.00 H
165
+ ATOM 160 CB TYR 10 33.150 34.580 17.680 1.00 0.00 C
166
+ ATOM 161 HB1 TYR 10 33.460 35.132 18.592 1.00 0.00 H
167
+ ATOM 162 HB2 TYR 10 33.880 33.750 17.560 1.00 0.00 H
168
+ ATOM 163 CG TYR 10 33.160 35.540 16.440 1.00 0.00 C
169
+ ATOM 164 CD1 TYR 10 32.600 36.860 16.470 1.00 0.00 C
170
+ ATOM 165 HD1 TYR 10 31.962 37.210 17.268 1.00 0.00 H
171
+ ATOM 166 CE1 TYR 10 32.580 37.690 15.390 1.00 0.00 C
172
+ ATOM 167 HE1 TYR 10 32.110 38.658 15.300 1.00 0.00 H
173
+ ATOM 168 CZ TYR 10 33.420 37.370 14.310 1.00 0.00 C
174
+ ATOM 169 OH TYR 10 33.580 38.270 13.220 1.00 0.00 O
175
+ ATOM 170 HH TYR 10 33.700 37.704 12.454 1.00 0.00 H
176
+ ATOM 171 CD2 TYR 10 33.990 35.220 15.300 1.00 0.00 C
177
+ ATOM 172 HD2 TYR 10 34.680 34.390 15.340 1.00 0.00 H
178
+ ATOM 173 CE2 TYR 10 34.040 36.110 14.260 1.00 0.00 C
179
+ ATOM 174 HE2 TYR 10 34.712 35.960 13.428 1.00 0.00 H
180
+ ATOM 175 C TYR 10 31.710 32.880 18.840 1.00 0.00 C
181
+ ATOM 176 O TYR 10 31.300 32.870 19.970 1.00 0.00 O
182
+ ATOM 177 N VAL 11 32.330 31.850 18.390 1.00 0.00 N
183
+ ATOM 178 HN VAL 11 32.522 31.700 17.424 1.00 0.00 H
184
+ ATOM 179 CA VAL 11 32.830 30.740 19.200 1.00 0.00 C
185
+ ATOM 180 HA VAL 11 32.620 30.950 20.238 1.00 0.00 H
186
+ ATOM 181 CB VAL 11 32.190 29.480 18.840 1.00 0.00 C
187
+ ATOM 182 HB VAL 11 32.500 29.190 17.812 1.00 0.00 H
188
+ ATOM 183 CG1 VAL 11 32.660 28.370 19.790 1.00 0.00 C
189
+ ATOM 184 1HG1 VAL 11 33.684 28.070 19.480 1.00 0.00 H
190
+ ATOM 185 2HG1 VAL 11 32.720 28.650 20.864 1.00 0.00 H
191
+ ATOM 186 3HG1 VAL 11 32.068 27.436 19.680 1.00 0.00 H
192
+ ATOM 187 CG2 VAL 11 30.660 29.650 18.720 1.00 0.00 C
193
+ ATOM 188 1HG2 VAL 11 30.330 30.230 17.832 1.00 0.00 H
194
+ ATOM 189 2HG2 VAL 11 30.190 28.662 18.530 1.00 0.00 H
195
+ ATOM 190 3HG2 VAL 11 30.192 30.108 19.618 1.00 0.00 H
196
+ ATOM 191 C VAL 11 34.320 30.850 19.240 1.00 0.00 C
197
+ ATOM 192 O VAL 11 34.900 31.060 18.170 1.00 0.00 O
198
+ ATOM 193 N SER 12 34.990 30.680 20.390 1.00 0.00 N
199
+ ATOM 194 HN SER 12 34.510 30.520 21.250 1.00 0.00 H
200
+ ATOM 195 CA SER 12 36.430 30.790 20.570 1.00 0.00 C
201
+ ATOM 196 HA SER 12 36.920 30.960 19.622 1.00 0.00 H
202
+ ATOM 197 CB SER 12 36.930 32.050 21.340 1.00 0.00 C
203
+ ATOM 198 HB1 SER 12 36.572 33.016 20.922 1.00 0.00 H
204
+ ATOM 199 HB2 SER 12 36.470 32.040 22.350 1.00 0.00 H
205
+ ATOM 200 OG SER 12 38.400 32.090 21.420 1.00 0.00 O
206
+ ATOM 201 HG1 SER 12 38.650 32.882 21.902 1.00 0.00 H
207
+ ATOM 202 C SER 12 36.970 29.560 21.200 1.00 0.00 C
208
+ ATOM 203 O SER 12 36.530 29.240 22.310 1.00 0.00 O
209
+ ATOM 204 N VAL 13 37.850 28.810 20.540 1.00 0.00 N
210
+ ATOM 205 HN VAL 13 38.238 29.168 19.694 1.00 0.00 H
211
+ ATOM 206 CA VAL 13 38.440 27.600 21.120 1.00 0.00 C
212
+ ATOM 207 HA VAL 13 37.918 27.390 22.042 1.00 0.00 H
213
+ ATOM 208 CB VAL 13 38.120 26.360 20.220 1.00 0.00 C
214
+ ATOM 209 HB VAL 13 38.348 26.538 19.146 1.00 0.00 H
215
+ ATOM 210 CG1 VAL 13 38.960 25.130 20.660 1.00 0.00 C
216
+ ATOM 211 1HG1 VAL 13 40.000 25.170 20.270 1.00 0.00 H
217
+ ATOM 212 2HG1 VAL 13 39.198 25.120 21.746 1.00 0.00 H
218
+ ATOM 213 3HG1 VAL 13 38.500 24.178 20.320 1.00 0.00 H
219
+ ATOM 214 CG2 VAL 13 36.600 26.160 20.320 1.00 0.00 C
220
+ ATOM 215 1HG2 VAL 13 36.300 26.210 21.388 1.00 0.00 H
221
+ ATOM 216 2HG2 VAL 13 36.006 26.924 19.776 1.00 0.00 H
222
+ ATOM 217 3HG2 VAL 13 36.270 25.212 19.842 1.00 0.00 H
223
+ ATOM 218 C VAL 13 39.930 27.760 21.190 1.00 0.00 C
224
+ ATOM 219 O VAL 13 40.540 27.950 20.140 1.00 0.00 O
225
+ ATOM 220 N ARG 14 40.500 27.810 22.430 1.00 0.00 N
226
+ ATOM 221 HN ARG 14 39.936 27.538 23.206 1.00 0.00 H
227
+ ATOM 222 CA ARG 14 41.780 28.390 22.700 1.00 0.00 C
228
+ ATOM 223 HA ARG 14 42.448 28.370 21.852 1.00 0.00 H
229
+ ATOM 224 CB ARG 14 41.550 29.910 22.990 1.00 0.00 C
230
+ ATOM 225 HB1 ARG 14 42.498 30.340 22.600 1.00 0.00 H
231
+ ATOM 226 HB2 ARG 14 40.820 30.400 22.310 1.00 0.00 H
232
+ ATOM 227 CG ARG 14 41.310 30.400 24.440 1.00 0.00 C
233
+ ATOM 228 HG1 ARG 14 40.460 29.920 24.970 1.00 0.00 H
234
+ ATOM 229 HG2 ARG 14 42.306 30.270 24.918 1.00 0.00 H
235
+ ATOM 230 CD ARG 14 40.920 31.920 24.490 1.00 0.00 C
236
+ ATOM 231 HD1 ARG 14 41.552 32.572 23.848 1.00 0.00 H
237
+ ATOM 232 HD2 ARG 14 39.884 31.990 24.092 1.00 0.00 H
238
+ ATOM 233 NE ARG 14 40.950 32.440 25.930 1.00 0.00 N
239
+ ATOM 234 HE ARG 14 41.694 33.006 26.288 1.00 0.00 H
240
+ ATOM 235 CZ ARG 14 39.970 32.220 26.860 1.00 0.00 C
241
+ ATOM 236 NH1 ARG 14 38.850 31.600 26.610 1.00 0.00 N
242
+ ATOM 237 1HH1 ARG 14 38.680 31.270 25.680 1.00 0.00 H
243
+ ATOM 238 2HH1 ARG 14 38.166 31.750 27.324 1.00 0.00 H
244
+ ATOM 239 NH2 ARG 14 40.140 32.780 28.050 1.00 0.00 N
245
+ ATOM 240 1HH2 ARG 14 40.804 33.524 28.120 1.00 0.00 H
246
+ ATOM 241 2HH2 ARG 14 39.470 32.710 28.790 1.00 0.00 H
247
+ ATOM 242 C ARG 14 42.320 27.590 23.910 1.00 0.00 C
248
+ ATOM 243 O ARG 14 41.640 26.840 24.590 1.00 0.00 O
249
+ ATOM 244 N ASP 15 43.590 27.740 24.230 1.00 0.00 N
250
+ ATOM 245 HN ASP 15 44.134 28.284 23.596 1.00 0.00 H
251
+ ATOM 246 CA ASP 15 44.220 27.220 25.420 1.00 0.00 C
252
+ ATOM 247 HA ASP 15 43.548 26.526 25.902 1.00 0.00 H
253
+ ATOM 248 CB ASP 15 45.610 26.560 25.040 1.00 0.00 C
254
+ ATOM 249 HB1 ASP 15 45.400 25.718 24.348 1.00 0.00 H
255
+ ATOM 250 HB2 ASP 15 46.250 27.290 24.500 1.00 0.00 H
256
+ ATOM 251 CG ASP 15 46.490 25.980 26.160 1.00 0.00 C
257
+ ATOM 252 OD1 ASP 15 47.360 25.150 25.740 1.00 0.00 O
258
+ ATOM 253 OD2 ASP 15 46.410 26.460 27.300 1.00 0.00 O
259
+ ATOM 254 C ASP 15 44.340 28.430 26.300 1.00 0.00 C
260
+ ATOM 255 O ASP 15 44.750 29.490 25.890 1.00 0.00 O
261
+ ATOM 256 N PHE 16 43.740 28.400 27.500 1.00 0.00 N
262
+ ATOM 257 HN PHE 16 43.248 27.566 27.732 1.00 0.00 H
263
+ ATOM 258 CA PHE 16 43.800 29.470 28.530 1.00 0.00 C
264
+ ATOM 259 HA PHE 16 44.452 30.242 28.150 1.00 0.00 H
265
+ ATOM 260 CB PHE 16 42.310 29.780 28.820 1.00 0.00 C
266
+ ATOM 261 HB1 PHE 16 41.780 30.180 27.930 1.00 0.00 H
267
+ ATOM 262 HB2 PHE 16 41.830 28.818 29.100 1.00 0.00 H
268
+ ATOM 263 CG PHE 16 42.250 30.800 29.930 1.00 0.00 C
269
+ ATOM 264 CD1 PHE 16 42.680 32.130 29.640 1.00 0.00 C
270
+ ATOM 265 HD1 PHE 16 42.952 32.322 28.614 1.00 0.00 H
271
+ ATOM 266 CE1 PHE 16 42.630 33.130 30.570 1.00 0.00 C
272
+ ATOM 267 HE1 PHE 16 43.030 34.118 30.390 1.00 0.00 H
273
+ ATOM 268 CZ PHE 16 42.120 32.770 31.850 1.00 0.00 C
274
+ ATOM 269 HZ PHE 16 42.070 33.492 32.652 1.00 0.00 H
275
+ ATOM 270 CD2 PHE 16 41.770 30.450 31.190 1.00 0.00 C
276
+ ATOM 271 HD2 PHE 16 41.580 29.444 31.538 1.00 0.00 H
277
+ ATOM 272 CE2 PHE 16 41.820 31.410 32.190 1.00 0.00 C
278
+ ATOM 273 HE2 PHE 16 41.508 31.270 33.214 1.00 0.00 H
279
+ ATOM 274 C PHE 16 44.510 28.790 29.740 1.00 0.00 C
280
+ ATOM 275 O PHE 16 43.960 27.880 30.460 1.00 0.00 O
281
+ ATOM 276 N LYS 17 45.790 29.130 29.940 1.00 0.00 N
282
+ ATOM 277 HN LYS 17 46.140 29.878 29.382 1.00 0.00 H
283
+ ATOM 278 CA LYS 17 46.540 28.780 31.110 1.00 0.00 C
284
+ ATOM 279 HA LYS 17 47.512 29.230 30.970 1.00 0.00 H
285
+ ATOM 280 CB LYS 17 46.020 29.350 32.430 1.00 0.00 C
286
+ ATOM 281 HB1 LYS 17 45.032 28.940 32.730 1.00 0.00 H
287
+ ATOM 282 HB2 LYS 17 46.728 29.240 33.278 1.00 0.00 H
288
+ ATOM 283 CG LYS 17 45.780 30.910 32.470 1.00 0.00 C
289
+ ATOM 284 HG1 LYS 17 46.532 31.462 31.868 1.00 0.00 H
290
+ ATOM 285 HG2 LYS 17 44.740 31.120 32.140 1.00 0.00 H
291
+ ATOM 286 CD LYS 17 45.790 31.580 33.920 1.00 0.00 C
292
+ ATOM 287 HD1 LYS 17 45.068 30.998 34.532 1.00 0.00 H
293
+ ATOM 288 HD2 LYS 17 46.782 31.480 34.410 1.00 0.00 H
294
+ ATOM 289 CE LYS 17 45.230 32.940 34.030 1.00 0.00 C
295
+ ATOM 290 HE1 LYS 17 44.266 33.080 33.494 1.00 0.00 H
296
+ ATOM 291 HE2 LYS 17 45.010 33.220 35.082 1.00 0.00 H
297
+ ATOM 292 NZ LYS 17 46.150 33.870 33.450 1.00 0.00 N
298
+ ATOM 293 HZ1 LYS 17 46.300 33.590 32.460 1.00 0.00 H
299
+ ATOM 294 HZ2 LYS 17 45.910 34.870 33.600 1.00 0.00 H
300
+ ATOM 295 HZ3 LYS 17 47.070 33.760 33.920 1.00 0.00 H
301
+ ATOM 296 C LYS 17 46.820 27.310 31.230 1.00 0.00 C
302
+ ATOM 297 O LYS 17 47.070 26.760 32.270 1.00 0.00 O
303
+ ATOM 298 N GLY 18 46.820 26.550 30.130 1.00 0.00 N
304
+ ATOM 299 HN GLY 18 46.730 26.954 29.224 1.00 0.00 H
305
+ ATOM 300 CA GLY 18 47.200 25.170 30.010 1.00 0.00 C
306
+ ATOM 301 HA1 GLY 18 47.760 25.110 29.088 1.00 0.00 H
307
+ ATOM 302 HA2 GLY 18 47.722 24.788 30.874 1.00 0.00 H
308
+ ATOM 303 C GLY 18 46.000 24.250 29.770 1.00 0.00 C
309
+ ATOM 304 O GLY 18 46.120 23.040 29.650 1.00 0.00 O
310
+ ATOM 305 N LYS 19 44.820 24.830 29.760 1.00 0.00 N
311
+ ATOM 306 HN LYS 19 44.790 25.784 30.048 1.00 0.00 H
312
+ ATOM 307 CA LYS 19 43.580 24.070 29.600 1.00 0.00 C
313
+ ATOM 308 HA LYS 19 43.740 23.044 29.302 1.00 0.00 H
314
+ ATOM 309 CB LYS 19 42.850 24.170 30.960 1.00 0.00 C
315
+ ATOM 310 HB1 LYS 19 42.800 25.254 31.200 1.00 0.00 H
316
+ ATOM 311 HB2 LYS 19 41.840 23.730 30.820 1.00 0.00 H
317
+ ATOM 312 CG LYS 19 43.610 23.580 32.110 1.00 0.00 C
318
+ ATOM 313 HG1 LYS 19 43.888 22.544 31.822 1.00 0.00 H
319
+ ATOM 314 HG2 LYS 19 44.510 24.200 32.310 1.00 0.00 H
320
+ ATOM 315 CD LYS 19 42.740 23.450 33.290 1.00 0.00 C
321
+ ATOM 316 HD1 LYS 19 42.260 24.418 33.550 1.00 0.00 H
322
+ ATOM 317 HD2 LYS 19 41.930 22.730 33.050 1.00 0.00 H
323
+ ATOM 318 CE LYS 19 43.610 22.920 34.470 1.00 0.00 C
324
+ ATOM 319 HE1 LYS 19 44.000 21.930 34.150 1.00 0.00 H
325
+ ATOM 320 HE2 LYS 19 44.450 23.630 34.630 1.00 0.00 H
326
+ ATOM 321 NZ LYS 19 42.700 22.960 35.700 1.00 0.00 N
327
+ ATOM 322 HZ1 LYS 19 43.262 22.830 36.564 1.00 0.00 H
328
+ ATOM 323 HZ2 LYS 19 42.432 23.964 35.750 1.00 0.00 H
329
+ ATOM 324 HZ3 LYS 19 41.880 22.330 35.600 1.00 0.00 H
330
+ ATOM 325 C LYS 19 42.780 24.640 28.490 1.00 0.00 C
331
+ ATOM 326 O LYS 19 42.700 25.880 28.380 1.00 0.00 O
332
+ ATOM 327 N VAL 20 42.150 23.800 27.690 1.00 0.00 N
333
+ ATOM 328 HN VAL 20 42.462 22.856 27.750 1.00 0.00 H
334
+ ATOM 329 CA VAL 20 41.240 24.100 26.650 1.00 0.00 C
335
+ ATOM 330 HA VAL 20 41.766 24.904 26.154 1.00 0.00 H
336
+ ATOM 331 CB VAL 20 41.200 22.910 25.650 1.00 0.00 C
337
+ ATOM 332 HB VAL 20 41.050 21.926 26.142 1.00 0.00 H
338
+ ATOM 333 CG1 VAL 20 40.160 23.150 24.510 1.00 0.00 C
339
+ ATOM 334 1HG1 VAL 20 39.132 23.150 24.930 1.00 0.00 H
340
+ ATOM 335 2HG1 VAL 20 40.440 24.108 24.022 1.00 0.00 H
341
+ ATOM 336 3HG1 VAL 20 40.260 22.338 23.758 1.00 0.00 H
342
+ ATOM 337 CG2 VAL 20 42.530 22.780 24.870 1.00 0.00 C
343
+ ATOM 338 1HG2 VAL 20 42.560 21.798 24.350 1.00 0.00 H
344
+ ATOM 339 2HG2 VAL 20 42.680 23.674 24.228 1.00 0.00 H
345
+ ATOM 340 3HG2 VAL 20 43.394 22.840 25.564 1.00 0.00 H
346
+ ATOM 341 C VAL 20 39.920 24.610 27.060 1.00 0.00 C
347
+ ATOM 342 O VAL 20 39.260 23.920 27.870 1.00 0.00 O
348
+ ATOM 343 N LEU 21 39.550 25.770 26.540 1.00 0.00 N
349
+ ATOM 344 HN LEU 21 40.198 26.340 26.040 1.00 0.00 H
350
+ ATOM 345 CA LEU 21 38.260 26.440 26.770 1.00 0.00 C
351
+ ATOM 346 HA LEU 21 37.670 25.720 27.320 1.00 0.00 H
352
+ ATOM 347 CB LEU 21 38.290 27.800 27.600 1.00 0.00 C
353
+ ATOM 348 HB1 LEU 21 39.140 28.420 27.240 1.00 0.00 H
354
+ ATOM 349 HB2 LEU 21 37.424 28.468 27.400 1.00 0.00 H
355
+ ATOM 350 CG LEU 21 38.530 27.700 29.090 1.00 0.00 C
356
+ ATOM 351 HG LEU 21 39.490 27.150 29.200 1.00 0.00 H
357
+ ATOM 352 CD1 LEU 21 38.690 29.070 29.880 1.00 0.00 C
358
+ ATOM 353 1HD1 LEU 21 39.602 29.672 29.680 1.00 0.00 H
359
+ ATOM 354 2HD1 LEU 21 37.752 29.608 29.620 1.00 0.00 H
360
+ ATOM 355 3HD1 LEU 21 38.680 28.950 30.984 1.00 0.00 H
361
+ ATOM 356 CD2 LEU 21 37.280 26.990 29.680 1.00 0.00 C
362
+ ATOM 357 1HD2 LEU 21 37.450 26.920 30.776 1.00 0.00 H
363
+ ATOM 358 2HD2 LEU 21 36.360 27.590 29.520 1.00 0.00 H
364
+ ATOM 359 3HD2 LEU 21 37.190 25.914 29.418 1.00 0.00 H
365
+ ATOM 360 C LEU 21 37.550 26.610 25.430 1.00 0.00 C
366
+ ATOM 361 O LEU 21 38.110 26.960 24.390 1.00 0.00 O
367
+ ATOM 362 N ILE 22 36.220 26.450 25.550 1.00 0.00 N
368
+ ATOM 363 HN ILE 22 35.870 25.982 26.358 1.00 0.00 H
369
+ ATOM 364 CA ILE 22 35.340 26.770 24.440 1.00 0.00 C
370
+ ATOM 365 HA ILE 22 35.910 27.030 23.560 1.00 0.00 H
371
+ ATOM 366 CB ILE 22 34.580 25.520 24.020 1.00 0.00 C
372
+ ATOM 367 HB ILE 22 34.128 24.968 24.872 1.00 0.00 H
373
+ ATOM 368 CG2 ILE 22 33.530 25.730 22.920 1.00 0.00 C
374
+ ATOM 369 1HG2 ILE 22 33.994 26.152 22.004 1.00 0.00 H
375
+ ATOM 370 2HG2 ILE 22 32.960 24.860 22.530 1.00 0.00 H
376
+ ATOM 371 3HG2 ILE 22 32.734 26.428 23.258 1.00 0.00 H
377
+ ATOM 372 CG1 ILE 22 35.650 24.550 23.420 1.00 0.00 C
378
+ ATOM 373 1HG1 ILE 22 35.148 24.098 22.538 1.00 0.00 H
379
+ ATOM 374 2HG1 ILE 22 36.608 25.028 23.120 1.00 0.00 H
380
+ ATOM 375 CD ILE 22 35.880 23.240 24.270 1.00 0.00 C
381
+ ATOM 376 HD1 ILE 22 36.228 23.448 25.304 1.00 0.00 H
382
+ ATOM 377 HD2 ILE 22 34.938 22.660 24.370 1.00 0.00 H
383
+ ATOM 378 HD3 ILE 22 36.710 22.690 23.780 1.00 0.00 H
384
+ ATOM 379 C ILE 22 34.330 27.880 24.710 1.00 0.00 C
385
+ ATOM 380 O ILE 22 33.390 27.760 25.480 1.00 0.00 O
386
+ ATOM 381 N ASP 23 34.500 29.100 24.150 1.00 0.00 N
387
+ ATOM 382 HN ASP 23 35.218 29.280 23.482 1.00 0.00 H
388
+ ATOM 383 CA ASP 23 34.010 30.370 24.680 1.00 0.00 C
389
+ ATOM 384 HA ASP 23 33.344 30.102 25.486 1.00 0.00 H
390
+ ATOM 385 CB ASP 23 35.210 31.230 25.110 1.00 0.00 C
391
+ ATOM 386 HB1 ASP 23 35.978 30.602 25.608 1.00 0.00 H
392
+ ATOM 387 HB2 ASP 23 35.680 31.570 24.162 1.00 0.00 H
393
+ ATOM 388 CG ASP 23 34.740 32.410 25.880 1.00 0.00 C
394
+ ATOM 389 OD1 ASP 23 34.150 32.280 26.970 1.00 0.00 O
395
+ ATOM 390 OD2 ASP 23 35.090 33.560 25.440 1.00 0.00 O
396
+ ATOM 391 C ASP 23 33.050 31.030 23.700 1.00 0.00 C
397
+ ATOM 392 O ASP 23 33.340 31.540 22.610 1.00 0.00 O
398
+ ATOM 393 N ILE 24 31.720 31.080 24.020 1.00 0.00 N
399
+ ATOM 394 HN ILE 24 31.450 30.920 24.966 1.00 0.00 H
400
+ ATOM 395 CA ILE 24 30.640 31.440 23.100 1.00 0.00 C
401
+ ATOM 396 HA ILE 24 30.950 31.540 22.070 1.00 0.00 H
402
+ ATOM 397 CB ILE 24 29.470 30.440 23.040 1.00 0.00 C
403
+ ATOM 398 HB ILE 24 28.946 30.430 24.018 1.00 0.00 H
404
+ ATOM 399 CG2 ILE 24 28.420 31.030 22.070 1.00 0.00 C
405
+ ATOM 400 1HG2 ILE 24 28.980 31.340 21.162 1.00 0.00 H
406
+ ATOM 401 2HG2 ILE 24 27.710 30.200 21.860 1.00 0.00 H
407
+ ATOM 402 3HG2 ILE 24 27.832 31.898 22.438 1.00 0.00 H
408
+ ATOM 403 CG1 ILE 24 30.040 28.990 22.600 1.00 0.00 C
409
+ ATOM 404 1HG1 ILE 24 30.420 29.070 21.560 1.00 0.00 H
410
+ ATOM 405 2HG1 ILE 24 30.860 28.700 23.290 1.00 0.00 H
411
+ ATOM 406 CD ILE 24 28.990 27.880 22.680 1.00 0.00 C
412
+ ATOM 407 HD1 ILE 24 29.458 26.942 22.310 1.00 0.00 H
413
+ ATOM 408 HD2 ILE 24 28.600 27.930 23.720 1.00 0.00 H
414
+ ATOM 409 HD3 ILE 24 28.128 28.040 21.998 1.00 0.00 H
415
+ ATOM 410 C ILE 24 30.100 32.740 23.620 1.00 0.00 C
416
+ ATOM 411 O ILE 24 29.690 32.950 24.760 1.00 0.00 O
417
+ ATOM 412 N ARG 25 30.240 33.830 22.760 1.00 0.00 N
418
+ ATOM 413 HN ARG 25 30.680 33.660 21.882 1.00 0.00 H
419
+ ATOM 414 CA ARG 25 30.230 35.200 23.240 1.00 0.00 C
420
+ ATOM 415 HA ARG 25 29.352 35.250 23.868 1.00 0.00 H
421
+ ATOM 416 CB ARG 25 31.490 35.440 24.040 1.00 0.00 C
422
+ ATOM 417 HB1 ARG 25 31.420 34.682 24.848 1.00 0.00 H
423
+ ATOM 418 HB2 ARG 25 32.376 35.068 23.486 1.00 0.00 H
424
+ ATOM 419 CG ARG 25 31.970 36.780 24.530 1.00 0.00 C
425
+ ATOM 420 HG1 ARG 25 32.120 37.406 23.624 1.00 0.00 H
426
+ ATOM 421 HG2 ARG 25 31.220 37.290 25.170 1.00 0.00 H
427
+ ATOM 422 CD ARG 25 33.280 36.720 25.330 1.00 0.00 C
428
+ ATOM 423 HD1 ARG 25 34.120 36.620 24.610 1.00 0.00 H
429
+ ATOM 424 HD2 ARG 25 33.510 37.574 26.002 1.00 0.00 H
430
+ ATOM 425 NE ARG 25 33.240 35.530 26.300 1.00 0.00 N
431
+ ATOM 426 HE ARG 25 33.932 34.838 26.090 1.00 0.00 H
432
+ ATOM 427 CZ ARG 25 32.720 35.510 27.560 1.00 0.00 C
433
+ ATOM 428 NH1 ARG 25 32.110 36.490 28.090 1.00 0.00 N
434
+ ATOM 429 1HH1 ARG 25 32.020 37.404 27.698 1.00 0.00 H
435
+ ATOM 430 2HH1 ARG 25 32.180 36.440 29.086 1.00 0.00 H
436
+ ATOM 431 NH2 ARG 25 33.040 34.480 28.340 1.00 0.00 N
437
+ ATOM 432 1HH2 ARG 25 33.442 33.678 27.898 1.00 0.00 H
438
+ ATOM 433 2HH2 ARG 25 32.612 34.350 29.236 1.00 0.00 H
439
+ ATOM 434 C ARG 25 30.050 36.360 22.270 1.00 0.00 C
440
+ ATOM 435 O ARG 25 30.370 36.170 21.110 1.00 0.00 O
441
+ ATOM 436 N GLU 26 29.600 37.440 22.760 1.00 0.00 N
442
+ ATOM 437 HN GLU 26 29.232 37.380 23.686 1.00 0.00 H
443
+ ATOM 438 CA GLU 26 29.370 38.740 22.030 1.00 0.00 C
444
+ ATOM 439 HA GLU 26 29.180 38.540 20.986 1.00 0.00 H
445
+ ATOM 440 CB GLU 26 28.250 39.570 22.600 1.00 0.00 C
446
+ ATOM 441 HB1 GLU 26 28.370 39.838 23.672 1.00 0.00 H
447
+ ATOM 442 HB2 GLU 26 28.120 40.490 21.990 1.00 0.00 H
448
+ ATOM 443 CG GLU 26 26.790 38.870 22.570 1.00 0.00 C
449
+ ATOM 444 HG1 GLU 26 26.610 38.360 21.600 1.00 0.00 H
450
+ ATOM 445 HG2 GLU 26 26.790 38.074 23.346 1.00 0.00 H
451
+ ATOM 446 CD GLU 26 25.650 39.860 22.790 1.00 0.00 C
452
+ ATOM 447 OE1 GLU 26 25.820 41.110 22.720 1.00 0.00 O
453
+ ATOM 448 OE2 GLU 26 24.490 39.390 22.830 1.00 0.00 O
454
+ ATOM 449 C GLU 26 30.660 39.580 22.050 1.00 0.00 C
455
+ ATOM 450 O GLU 26 31.280 39.760 23.100 1.00 0.00 O
456
+ ATOM 451 N TYR 27 31.110 40.070 20.880 1.00 0.00 N
457
+ ATOM 452 HN TYR 27 30.560 39.850 20.078 1.00 0.00 H
458
+ ATOM 453 CA TYR 27 32.330 40.870 20.760 1.00 0.00 C
459
+ ATOM 454 HA TYR 27 32.848 40.910 21.706 1.00 0.00 H
460
+ ATOM 455 CB TYR 27 33.190 40.280 19.690 1.00 0.00 C
461
+ ATOM 456 HB1 TYR 27 32.670 39.860 18.802 1.00 0.00 H
462
+ ATOM 457 HB2 TYR 27 33.878 41.028 19.242 1.00 0.00 H
463
+ ATOM 458 CG TYR 27 34.050 39.100 20.210 1.00 0.00 C
464
+ ATOM 459 CD1 TYR 27 33.510 37.790 20.240 1.00 0.00 C
465
+ ATOM 460 HD1 TYR 27 32.462 37.720 19.990 1.00 0.00 H
466
+ ATOM 461 CE1 TYR 27 34.240 36.700 20.790 1.00 0.00 C
467
+ ATOM 462 HE1 TYR 27 33.700 35.790 21.000 1.00 0.00 H
468
+ ATOM 463 CZ TYR 27 35.590 36.920 21.110 1.00 0.00 C
469
+ ATOM 464 OH TYR 27 36.340 35.850 21.680 1.00 0.00 O
470
+ ATOM 465 HH TYR 27 35.768 35.108 21.470 1.00 0.00 H
471
+ ATOM 466 CD2 TYR 27 35.440 39.260 20.550 1.00 0.00 C
472
+ ATOM 467 HD2 TYR 27 35.772 40.284 20.470 1.00 0.00 H
473
+ ATOM 468 CE2 TYR 27 36.160 38.190 20.940 1.00 0.00 C
474
+ ATOM 469 HE2 TYR 27 37.146 38.340 21.358 1.00 0.00 H
475
+ ATOM 470 C TYR 27 31.960 42.270 20.380 1.00 0.00 C
476
+ ATOM 471 O TYR 27 30.890 42.430 19.790 1.00 0.00 O
477
+ ATOM 472 N TRP 28 32.820 43.250 20.820 1.00 0.00 N
478
+ ATOM 473 HN TRP 28 33.634 43.060 21.362 1.00 0.00 H
479
+ ATOM 474 CA TRP 28 32.660 44.670 20.480 1.00 0.00 C
480
+ ATOM 475 HA TRP 28 31.730 44.840 19.960 1.00 0.00 H
481
+ ATOM 476 CB TRP 28 32.820 45.660 21.690 1.00 0.00 C
482
+ ATOM 477 HB1 TRP 28 33.762 45.510 22.260 1.00 0.00 H
483
+ ATOM 478 HB2 TRP 28 32.750 46.722 21.370 1.00 0.00 H
484
+ ATOM 479 CG TRP 28 31.730 45.590 22.700 1.00 0.00 C
485
+ ATOM 480 CD1 TRP 28 31.550 44.560 23.650 1.00 0.00 C
486
+ ATOM 481 HD1 TRP 28 32.000 43.578 23.640 1.00 0.00 H
487
+ ATOM 482 NE1 TRP 28 30.630 45.000 24.650 1.00 0.00 N
488
+ ATOM 483 HE1 TRP 28 30.258 44.588 25.452 1.00 0.00 H
489
+ ATOM 484 CE2 TRP 28 30.160 46.230 24.240 1.00 0.00 C
490
+ ATOM 485 CD2 TRP 28 30.800 46.660 23.060 1.00 0.00 C
491
+ ATOM 486 CE3 TRP 28 30.460 47.930 22.540 1.00 0.00 C
492
+ ATOM 487 HE3 TRP 28 31.070 48.300 21.730 1.00 0.00 H
493
+ ATOM 488 CZ3 TRP 28 29.660 48.770 23.230 1.00 0.00 C
494
+ ATOM 489 HZ3 TRP 28 29.340 49.760 22.940 1.00 0.00 H
495
+ ATOM 490 CZ2 TRP 28 29.240 47.050 24.870 1.00 0.00 C
496
+ ATOM 491 HZ2 TRP 28 28.766 46.768 25.798 1.00 0.00 H
497
+ ATOM 492 CH2 TRP 28 28.920 48.370 24.380 1.00 0.00 C
498
+ ATOM 493 HH2 TRP 28 28.242 49.008 24.928 1.00 0.00 H
499
+ ATOM 494 C TRP 28 33.680 45.030 19.530 1.00 0.00 C
500
+ ATOM 495 O TRP 28 34.630 44.280 19.350 1.00 0.00 O
501
+ ATOM 496 N MET 29 33.540 46.180 18.800 1.00 0.00 N
502
+ ATOM 497 HN MET 29 32.662 46.648 18.870 1.00 0.00 H
503
+ ATOM 498 CA MET 29 34.700 46.620 17.970 1.00 0.00 C
504
+ ATOM 499 HA MET 29 35.510 45.920 18.110 1.00 0.00 H
505
+ ATOM 500 CB MET 29 34.340 46.840 16.490 1.00 0.00 C
506
+ ATOM 501 HB1 MET 29 33.676 46.006 16.178 1.00 0.00 H
507
+ ATOM 502 HB2 MET 29 33.812 47.818 16.470 1.00 0.00 H
508
+ ATOM 503 CG MET 29 35.580 46.910 15.580 1.00 0.00 C
509
+ ATOM 504 HG1 MET 29 36.070 47.840 15.940 1.00 0.00 H
510
+ ATOM 505 HG2 MET 29 36.214 46.004 15.690 1.00 0.00 H
511
+ ATOM 506 SD MET 29 35.170 47.380 13.850 1.00 0.00 S
512
+ ATOM 507 CE MET 29 34.970 45.600 13.380 1.00 0.00 C
513
+ ATOM 508 HE1 MET 29 33.988 45.228 13.742 1.00 0.00 H
514
+ ATOM 509 HE2 MET 29 34.930 45.600 12.270 1.00 0.00 H
515
+ ATOM 510 HE3 MET 29 35.832 44.968 13.680 1.00 0.00 H
516
+ ATOM 511 C MET 29 35.180 48.000 18.580 1.00 0.00 C
517
+ ATOM 512 O MET 29 34.310 48.780 18.890 1.00 0.00 O
518
+ ATOM 513 N ASP 30 36.440 48.140 18.820 1.00 0.00 N
519
+ ATOM 514 HN ASP 30 37.090 47.440 18.530 1.00 0.00 H
520
+ ATOM 515 CA ASP 30 37.030 49.230 19.550 1.00 0.00 C
521
+ ATOM 516 HA ASP 30 36.290 49.740 20.150 1.00 0.00 H
522
+ ATOM 517 CB ASP 30 38.070 48.590 20.490 1.00 0.00 C
523
+ ATOM 518 HB1 ASP 30 37.930 48.980 21.520 1.00 0.00 H
524
+ ATOM 519 HB2 ASP 30 37.760 47.528 20.600 1.00 0.00 H
525
+ ATOM 520 CG ASP 30 39.550 48.560 20.000 1.00 0.00 C
526
+ ATOM 521 OD1 ASP 30 39.860 48.620 18.790 1.00 0.00 O
527
+ ATOM 522 OD2 ASP 30 40.370 48.430 20.920 1.00 0.00 O
528
+ ATOM 523 C ASP 30 37.490 50.380 18.630 1.00 0.00 C
529
+ ATOM 524 O ASP 30 37.270 50.350 17.450 1.00 0.00 O
530
+ ATOM 525 N PRO 31 37.980 51.570 19.060 1.00 0.00 N
531
+ ATOM 526 CD PRO 31 38.080 52.030 20.410 1.00 0.00 C
532
+ ATOM 527 HD1 PRO 31 39.010 51.730 20.940 1.00 0.00 H
533
+ ATOM 528 HD2 PRO 31 37.270 51.560 21.010 1.00 0.00 H
534
+ ATOM 529 CA PRO 31 38.200 52.650 18.110 1.00 0.00 C
535
+ ATOM 530 HA PRO 31 37.254 52.760 17.602 1.00 0.00 H
536
+ ATOM 531 CB PRO 31 38.450 53.900 19.000 1.00 0.00 C
537
+ ATOM 532 HB1 PRO 31 39.540 54.050 19.160 1.00 0.00 H
538
+ ATOM 533 HB2 PRO 31 37.872 54.778 18.640 1.00 0.00 H
539
+ ATOM 534 CG PRO 31 37.830 53.530 20.350 1.00 0.00 C
540
+ ATOM 535 HG1 PRO 31 38.372 54.142 21.102 1.00 0.00 H
541
+ ATOM 536 HG2 PRO 31 36.764 53.822 20.460 1.00 0.00 H
542
+ ATOM 537 C PRO 31 39.320 52.380 17.210 1.00 0.00 C
543
+ ATOM 538 O PRO 31 39.310 52.930 16.070 1.00 0.00 O
544
+ ATOM 539 N GLU 32 40.340 51.650 17.600 1.00 0.00 N
545
+ ATOM 540 HN GLU 32 40.450 51.440 18.568 1.00 0.00 H
546
+ ATOM 541 CA GLU 32 41.450 51.230 16.720 1.00 0.00 C
547
+ ATOM 542 HA GLU 32 41.900 52.108 16.280 1.00 0.00 H
548
+ ATOM 543 CB GLU 32 42.580 50.610 17.650 1.00 0.00 C
549
+ ATOM 544 HB1 GLU 32 42.140 50.020 18.482 1.00 0.00 H
550
+ ATOM 545 HB2 GLU 32 43.220 49.860 17.140 1.00 0.00 H
551
+ ATOM 546 CG GLU 32 43.460 51.670 18.370 1.00 0.00 C
552
+ ATOM 547 HG1 GLU 32 44.274 51.308 19.034 1.00 0.00 H
553
+ ATOM 548 HG2 GLU 32 43.900 52.318 17.582 1.00 0.00 H
554
+ ATOM 549 CD GLU 32 42.680 52.640 19.320 1.00 0.00 C
555
+ ATOM 550 OE1 GLU 32 42.230 52.130 20.420 1.00 0.00 O
556
+ ATOM 551 OE2 GLU 32 42.510 53.840 19.030 1.00 0.00 O
557
+ ATOM 552 C GLU 32 41.070 50.130 15.720 1.00 0.00 C
558
+ ATOM 553 O GLU 32 41.590 50.010 14.600 1.00 0.00 O
559
+ ATOM 554 N GLY 33 39.970 49.420 16.050 1.00 0.00 N
560
+ ATOM 555 HN GLY 33 39.720 49.470 17.014 1.00 0.00 H
561
+ ATOM 556 CA GLY 33 39.360 48.440 15.210 1.00 0.00 C
562
+ ATOM 557 HA1 GLY 33 38.318 48.670 15.370 1.00 0.00 H
563
+ ATOM 558 HA2 GLY 33 39.758 48.430 14.206 1.00 0.00 H
564
+ ATOM 559 C GLY 33 39.570 47.040 15.710 1.00 0.00 C
565
+ ATOM 560 O GLY 33 39.330 46.060 14.960 1.00 0.00 O
566
+ ATOM 561 N GLU 34 40.020 46.810 16.920 1.00 0.00 N
567
+ ATOM 562 HN GLU 34 39.930 47.460 17.670 1.00 0.00 H
568
+ ATOM 563 CA GLU 34 40.140 45.400 17.370 1.00 0.00 C
569
+ ATOM 564 HA GLU 34 40.412 44.758 16.546 1.00 0.00 H
570
+ ATOM 565 CB GLU 34 41.330 45.410 18.470 1.00 0.00 C
571
+ ATOM 566 HB1 GLU 34 40.868 45.862 19.374 1.00 0.00 H
572
+ ATOM 567 HB2 GLU 34 41.538 44.366 18.788 1.00 0.00 H
573
+ ATOM 568 CG GLU 34 42.630 45.990 18.030 1.00 0.00 C
574
+ ATOM 569 HG1 GLU 34 42.920 45.600 17.030 1.00 0.00 H
575
+ ATOM 570 HG2 GLU 34 42.540 47.098 18.050 1.00 0.00 H
576
+ ATOM 571 CD GLU 34 43.820 45.610 18.940 1.00 0.00 C
577
+ ATOM 572 OE1 GLU 34 44.230 46.610 19.590 1.00 0.00 O
578
+ ATOM 573 OE2 GLU 34 44.280 44.470 19.030 1.00 0.00 O
579
+ ATOM 574 C GLU 34 38.800 44.860 17.910 1.00 0.00 C
580
+ ATOM 575 O GLU 34 37.910 45.550 18.460 1.00 0.00 O
581
+ ATOM 576 N MET 35 38.580 43.470 17.760 1.00 0.00 N
582
+ ATOM 577 HN MET 35 39.260 42.930 17.270 1.00 0.00 H
583
+ ATOM 578 CA MET 35 37.480 42.760 18.400 1.00 0.00 C
584
+ ATOM 579 HA MET 35 36.598 43.380 18.340 1.00 0.00 H
585
+ ATOM 580 CB MET 35 37.080 41.500 17.590 1.00 0.00 C
586
+ ATOM 581 HB1 MET 35 37.992 40.868 17.530 1.00 0.00 H
587
+ ATOM 582 HB2 MET 35 36.200 41.010 18.060 1.00 0.00 H
588
+ ATOM 583 CG MET 35 36.540 41.760 16.100 1.00 0.00 C
589
+ ATOM 584 HG1 MET 35 37.328 42.388 15.632 1.00 0.00 H
590
+ ATOM 585 HG2 MET 35 36.420 40.820 15.520 1.00 0.00 H
591
+ ATOM 586 SD MET 35 34.930 42.680 15.970 1.00 0.00 S
592
+ ATOM 587 CE MET 35 33.930 41.130 16.100 1.00 0.00 C
593
+ ATOM 588 HE1 MET 35 34.278 40.512 15.244 1.00 0.00 H
594
+ ATOM 589 HE2 MET 35 34.110 40.538 17.022 1.00 0.00 H
595
+ ATOM 590 HE3 MET 35 32.854 41.392 16.180 1.00 0.00 H
596
+ ATOM 591 C MET 35 37.810 42.470 19.880 1.00 0.00 C
597
+ ATOM 592 O MET 35 38.740 41.860 20.300 1.00 0.00 O
598
+ ATOM 593 N LYS 36 36.910 43.030 20.700 1.00 0.00 N
599
+ ATOM 594 HN LYS 36 36.114 43.498 20.322 1.00 0.00 H
600
+ ATOM 595 CA LYS 36 37.170 42.910 22.150 1.00 0.00 C
601
+ ATOM 596 HA LYS 36 38.130 42.480 22.390 1.00 0.00 H
602
+ ATOM 597 CB LYS 36 37.210 44.310 22.870 1.00 0.00 C
603
+ ATOM 598 HB1 LYS 36 36.268 44.862 22.670 1.00 0.00 H
604
+ ATOM 599 HB2 LYS 36 37.430 44.070 23.932 1.00 0.00 H
605
+ ATOM 600 CG LYS 36 38.400 45.090 22.230 1.00 0.00 C
606
+ ATOM 601 HG1 LYS 36 38.300 45.280 21.140 1.00 0.00 H
607
+ ATOM 602 HG2 LYS 36 38.490 46.094 22.698 1.00 0.00 H
608
+ ATOM 603 CD LYS 36 39.810 44.320 22.390 1.00 0.00 C
609
+ ATOM 604 HD1 LYS 36 39.720 43.742 23.336 1.00 0.00 H
610
+ ATOM 605 HD2 LYS 36 39.810 43.608 21.538 1.00 0.00 H
611
+ ATOM 606 CE LYS 36 41.010 45.210 22.320 1.00 0.00 C
612
+ ATOM 607 HE1 LYS 36 41.330 45.608 21.332 1.00 0.00 H
613
+ ATOM 608 HE2 LYS 36 41.050 46.034 23.064 1.00 0.00 H
614
+ ATOM 609 NZ LYS 36 42.140 44.400 22.700 1.00 0.00 N
615
+ ATOM 610 HZ1 LYS 36 43.066 44.848 22.550 1.00 0.00 H
616
+ ATOM 611 HZ2 LYS 36 42.030 44.122 23.696 1.00 0.00 H
617
+ ATOM 612 HZ3 LYS 36 42.280 43.526 22.154 1.00 0.00 H
618
+ ATOM 613 C LYS 36 36.050 42.060 22.660 1.00 0.00 C
619
+ ATOM 614 O LYS 36 34.920 42.520 22.510 1.00 0.00 O
620
+ ATOM 615 N PRO 37 36.270 40.910 23.300 1.00 0.00 N
621
+ ATOM 616 CD PRO 37 37.620 40.520 23.710 1.00 0.00 C
622
+ ATOM 617 HD1 PRO 37 38.160 41.268 24.330 1.00 0.00 H
623
+ ATOM 618 HD2 PRO 37 38.224 40.268 22.814 1.00 0.00 H
624
+ ATOM 619 CA PRO 37 35.240 40.060 24.020 1.00 0.00 C
625
+ ATOM 620 HA PRO 37 34.452 39.880 23.302 1.00 0.00 H
626
+ ATOM 621 CB PRO 37 35.940 38.790 24.450 1.00 0.00 C
627
+ ATOM 622 HB1 PRO 37 35.570 38.330 25.390 1.00 0.00 H
628
+ ATOM 623 HB2 PRO 37 35.820 38.040 23.640 1.00 0.00 H
629
+ ATOM 624 CG PRO 37 37.360 39.280 24.690 1.00 0.00 C
630
+ ATOM 625 HG1 PRO 37 37.552 39.622 25.728 1.00 0.00 H
631
+ ATOM 626 HG2 PRO 37 37.996 38.434 24.352 1.00 0.00 H
632
+ ATOM 627 C PRO 37 34.400 40.800 25.090 1.00 0.00 C
633
+ ATOM 628 O PRO 37 35.020 41.510 25.890 1.00 0.00 O
634
+ ATOM 629 N GLY 38 33.090 40.700 25.040 1.00 0.00 N
635
+ ATOM 630 HN GLY 38 32.552 40.340 24.282 1.00 0.00 H
636
+ ATOM 631 CA GLY 38 32.200 41.220 26.080 1.00 0.00 C
637
+ ATOM 632 HA1 GLY 38 32.440 42.210 26.440 1.00 0.00 H
638
+ ATOM 633 HA2 GLY 38 31.224 41.230 25.618 1.00 0.00 H
639
+ ATOM 634 C GLY 38 31.910 40.410 27.300 1.00 0.00 C
640
+ ATOM 635 O GLY 38 32.380 39.310 27.400 1.00 0.00 O
641
+ ATOM 636 N ARG 39 31.020 40.930 28.100 1.00 0.00 N
642
+ ATOM 637 HN ARG 39 30.600 41.812 27.900 1.00 0.00 H
643
+ ATOM 638 CA ARG 39 30.560 40.370 29.370 1.00 0.00 C
644
+ ATOM 639 HA ARG 39 31.400 40.090 29.990 1.00 0.00 H
645
+ ATOM 640 CB ARG 39 29.690 41.420 30.050 1.00 0.00 C
646
+ ATOM 641 HB1 ARG 39 28.850 41.620 29.350 1.00 0.00 H
647
+ ATOM 642 HB2 ARG 39 29.158 41.050 30.952 1.00 0.00 H
648
+ ATOM 643 CG ARG 39 30.280 42.800 30.300 1.00 0.00 C
649
+ ATOM 644 HG1 ARG 39 30.522 43.412 29.406 1.00 0.00 H
650
+ ATOM 645 HG2 ARG 39 29.682 43.290 31.098 1.00 0.00 H
651
+ ATOM 646 CD ARG 39 31.620 42.630 31.130 1.00 0.00 C
652
+ ATOM 647 HD1 ARG 39 31.670 41.820 31.890 1.00 0.00 H
653
+ ATOM 648 HD2 ARG 39 32.412 42.310 30.420 1.00 0.00 H
654
+ ATOM 649 NE ARG 39 32.100 43.920 31.660 1.00 0.00 N
655
+ ATOM 650 HE ARG 39 31.490 44.690 31.480 1.00 0.00 H
656
+ ATOM 651 CZ ARG 39 33.260 44.180 32.300 1.00 0.00 C
657
+ ATOM 652 NH1 ARG 39 34.170 43.250 32.420 1.00 0.00 N
658
+ ATOM 653 1HH1 ARG 39 33.980 42.410 31.910 1.00 0.00 H
659
+ ATOM 654 2HH1 ARG 39 34.846 43.462 33.126 1.00 0.00 H
660
+ ATOM 655 NH2 ARG 39 33.400 45.280 32.970 1.00 0.00 N
661
+ ATOM 656 1HH2 ARG 39 32.690 45.980 32.880 1.00 0.00 H
662
+ ATOM 657 2HH2 ARG 39 34.258 45.530 33.420 1.00 0.00 H
663
+ ATOM 658 C ARG 39 29.720 39.110 29.040 1.00 0.00 C
664
+ ATOM 659 O ARG 39 29.650 38.100 29.730 1.00 0.00 O
665
+ ATOM 660 N LYS 40 28.940 39.210 27.920 1.00 0.00 N
666
+ ATOM 661 HN LYS 40 28.950 40.158 27.610 1.00 0.00 H
667
+ ATOM 662 CA LYS 40 27.900 38.340 27.480 1.00 0.00 C
668
+ ATOM 663 HA LYS 40 27.322 38.030 28.338 1.00 0.00 H
669
+ ATOM 664 CB LYS 40 26.800 38.960 26.570 1.00 0.00 C
670
+ ATOM 665 HB1 LYS 40 27.302 39.432 25.698 1.00 0.00 H
671
+ ATOM 666 HB2 LYS 40 26.148 38.128 26.230 1.00 0.00 H
672
+ ATOM 667 CG LYS 40 25.890 40.010 27.220 1.00 0.00 C
673
+ ATOM 668 HG1 LYS 40 25.340 39.430 27.990 1.00 0.00 H
674
+ ATOM 669 HG2 LYS 40 26.572 40.772 27.652 1.00 0.00 H
675
+ ATOM 670 CD LYS 40 24.900 40.860 26.310 1.00 0.00 C
676
+ ATOM 671 HD1 LYS 40 25.414 41.604 25.666 1.00 0.00 H
677
+ ATOM 672 HD2 LYS 40 24.502 40.162 25.542 1.00 0.00 H
678
+ ATOM 673 CE LYS 40 23.770 41.470 27.120 1.00 0.00 C
679
+ ATOM 674 HE1 LYS 40 23.202 40.694 27.678 1.00 0.00 H
680
+ ATOM 675 HE2 LYS 40 24.240 42.262 27.742 1.00 0.00 H
681
+ ATOM 676 NZ LYS 40 22.800 42.150 26.250 1.00 0.00 N
682
+ ATOM 677 HZ1 LYS 40 22.450 42.948 26.818 1.00 0.00 H
683
+ ATOM 678 HZ2 LYS 40 23.298 42.400 25.372 1.00 0.00 H
684
+ ATOM 679 HZ3 LYS 40 21.950 41.600 26.010 1.00 0.00 H
685
+ ATOM 680 C LYS 40 28.420 37.110 26.750 1.00 0.00 C
686
+ ATOM 681 O LYS 40 28.490 37.010 25.540 1.00 0.00 O
687
+ ATOM 682 N GLY 41 28.750 36.120 27.600 1.00 0.00 N
688
+ ATOM 683 HN GLY 41 28.610 36.338 28.564 1.00 0.00 H
689
+ ATOM 684 CA GLY 41 29.300 34.870 27.080 1.00 0.00 C
690
+ ATOM 685 HA1 GLY 41 28.664 34.464 26.306 1.00 0.00 H
691
+ ATOM 686 HA2 GLY 41 30.298 35.010 26.690 1.00 0.00 H
692
+ ATOM 687 C GLY 41 29.470 33.890 28.150 1.00 0.00 C
693
+ ATOM 688 O GLY 41 29.140 34.250 29.330 1.00 0.00 O
694
+ ATOM 689 N ILE 42 29.910 32.680 27.800 1.00 0.00 N
695
+ ATOM 690 HN ILE 42 29.930 32.320 26.870 1.00 0.00 H
696
+ ATOM 691 CA ILE 42 30.100 31.550 28.790 1.00 0.00 C
697
+ ATOM 692 HA ILE 42 30.280 31.910 29.792 1.00 0.00 H
698
+ ATOM 693 CB ILE 42 28.840 30.700 28.910 1.00 0.00 C
699
+ ATOM 694 HB ILE 42 27.976 31.192 29.402 1.00 0.00 H
700
+ ATOM 695 CG2 ILE 42 28.330 30.210 27.520 1.00 0.00 C
701
+ ATOM 696 1HG2 ILE 42 27.840 31.072 27.020 1.00 0.00 H
702
+ ATOM 697 2HG2 ILE 42 29.050 29.800 26.780 1.00 0.00 H
703
+ ATOM 698 3HG2 ILE 42 27.550 29.420 27.510 1.00 0.00 H
704
+ ATOM 699 CG1 ILE 42 29.160 29.440 29.770 1.00 0.00 C
705
+ ATOM 700 1HG1 ILE 42 29.660 28.642 29.180 1.00 0.00 H
706
+ ATOM 701 2HG1 ILE 42 29.812 29.780 30.602 1.00 0.00 H
707
+ ATOM 702 CD ILE 42 27.970 28.770 30.420 1.00 0.00 C
708
+ ATOM 703 HD1 ILE 42 28.352 28.158 31.264 1.00 0.00 H
709
+ ATOM 704 HD2 ILE 42 27.132 29.388 30.808 1.00 0.00 H
710
+ ATOM 705 HD3 ILE 42 27.458 28.158 29.648 1.00 0.00 H
711
+ ATOM 706 C ILE 42 31.330 30.810 28.210 1.00 0.00 C
712
+ ATOM 707 O ILE 42 31.410 30.670 27.010 1.00 0.00 O
713
+ ATOM 708 N SER 43 32.270 30.370 29.120 1.00 0.00 N
714
+ ATOM 709 HN SER 43 32.180 30.670 30.068 1.00 0.00 H
715
+ ATOM 710 CA SER 43 33.370 29.520 28.700 1.00 0.00 C
716
+ ATOM 711 HA SER 43 33.598 29.570 27.646 1.00 0.00 H
717
+ ATOM 712 CB SER 43 34.630 30.030 29.520 1.00 0.00 C
718
+ ATOM 713 HB1 SER 43 34.390 30.060 30.604 1.00 0.00 H
719
+ ATOM 714 HB2 SER 43 35.480 29.340 29.330 1.00 0.00 H
720
+ ATOM 715 OG SER 43 35.080 31.340 29.150 1.00 0.00 O
721
+ ATOM 716 HG1 SER 43 34.478 31.600 28.448 1.00 0.00 H
722
+ ATOM 717 C SER 43 33.110 28.090 29.110 1.00 0.00 C
723
+ ATOM 718 O SER 43 33.000 27.770 30.260 1.00 0.00 O
724
+ ATOM 719 N LEU 44 33.180 27.120 28.220 1.00 0.00 N
725
+ ATOM 720 HN LEU 44 33.368 27.290 27.256 1.00 0.00 H
726
+ ATOM 721 CA LEU 44 32.850 25.790 28.450 1.00 0.00 C
727
+ ATOM 722 HA LEU 44 32.390 25.570 29.402 1.00 0.00 H
728
+ ATOM 723 CB LEU 44 31.830 25.240 27.310 1.00 0.00 C
729
+ ATOM 724 HB1 LEU 44 32.470 25.410 26.418 1.00 0.00 H
730
+ ATOM 725 HB2 LEU 44 31.690 24.160 27.530 1.00 0.00 H
731
+ ATOM 726 CG LEU 44 30.480 25.980 27.200 1.00 0.00 C
732
+ ATOM 727 HG LEU 44 30.620 27.018 26.830 1.00 0.00 H
733
+ ATOM 728 CD1 LEU 44 29.650 25.230 26.100 1.00 0.00 C
734
+ ATOM 729 1HD1 LEU 44 29.540 24.166 26.400 1.00 0.00 H
735
+ ATOM 730 2HD1 LEU 44 28.664 25.728 25.980 1.00 0.00 H
736
+ ATOM 731 3HD1 LEU 44 30.312 25.200 25.208 1.00 0.00 H
737
+ ATOM 732 CD2 LEU 44 29.780 26.110 28.500 1.00 0.00 C
738
+ ATOM 733 1HD2 LEU 44 30.498 26.420 29.288 1.00 0.00 H
739
+ ATOM 734 2HD2 LEU 44 28.844 26.708 28.500 1.00 0.00 H
740
+ ATOM 735 3HD2 LEU 44 29.520 25.092 28.860 1.00 0.00 H
741
+ ATOM 736 C LEU 44 34.090 25.030 28.370 1.00 0.00 C
742
+ ATOM 737 O LEU 44 34.930 25.230 27.540 1.00 0.00 O
743
+ ATOM 738 N ASN 45 34.190 24.030 29.300 1.00 0.00 N
744
+ ATOM 739 HN ASN 45 33.452 23.770 29.918 1.00 0.00 H
745
+ ATOM 740 CA ASN 45 35.270 23.140 29.390 1.00 0.00 C
746
+ ATOM 741 HA ASN 45 36.110 23.630 28.920 1.00 0.00 H
747
+ ATOM 742 CB ASN 45 35.710 22.710 30.840 1.00 0.00 C
748
+ ATOM 743 HB1 ASN 45 36.676 22.162 30.820 1.00 0.00 H
749
+ ATOM 744 HB2 ASN 45 35.890 23.624 31.444 1.00 0.00 H
750
+ ATOM 745 CG ASN 45 34.700 21.810 31.480 1.00 0.00 C
751
+ ATOM 746 OD1 ASN 45 33.730 21.410 30.920 1.00 0.00 O
752
+ ATOM 747 ND2 ASN 45 34.940 21.580 32.810 1.00 0.00 N
753
+ ATOM 748 1HD2 ASN 45 35.700 22.120 33.170 1.00 0.00 H
754
+ ATOM 749 2HD2 ASN 45 34.470 20.852 33.310 1.00 0.00 H
755
+ ATOM 750 C ASN 45 35.010 21.950 28.400 1.00 0.00 C
756
+ ATOM 751 O ASN 45 33.850 21.880 27.870 1.00 0.00 O
757
+ ATOM 752 N PRO 46 35.850 21.000 28.070 1.00 0.00 N
758
+ ATOM 753 CD PRO 46 37.320 21.200 28.170 1.00 0.00 C
759
+ ATOM 754 HD1 PRO 46 37.602 20.818 29.174 1.00 0.00 H
760
+ ATOM 755 HD2 PRO 46 37.588 22.256 27.950 1.00 0.00 H
761
+ ATOM 756 CA PRO 46 35.530 20.050 26.960 1.00 0.00 C
762
+ ATOM 757 HA PRO 46 35.152 20.518 26.064 1.00 0.00 H
763
+ ATOM 758 CB PRO 46 36.810 19.330 26.750 1.00 0.00 C
764
+ ATOM 759 HB1 PRO 46 37.110 18.610 27.540 1.00 0.00 H
765
+ ATOM 760 HB2 PRO 46 36.820 18.898 25.726 1.00 0.00 H
766
+ ATOM 761 CG PRO 46 37.870 20.430 27.020 1.00 0.00 C
767
+ ATOM 762 HG1 PRO 46 38.920 20.090 27.140 1.00 0.00 H
768
+ ATOM 763 HG2 PRO 46 37.820 20.982 26.058 1.00 0.00 H
769
+ ATOM 764 C PRO 46 34.450 19.110 27.360 1.00 0.00 C
770
+ ATOM 765 O PRO 46 33.650 18.720 26.500 1.00 0.00 O
771
+ ATOM 766 N GLU 47 34.280 18.730 28.640 1.00 0.00 N
772
+ ATOM 767 HN GLU 47 34.860 18.950 29.420 1.00 0.00 H
773
+ ATOM 768 CA GLU 47 33.130 17.990 29.070 1.00 0.00 C
774
+ ATOM 769 HA GLU 47 33.080 17.178 28.358 1.00 0.00 H
775
+ ATOM 770 CB GLU 47 33.450 17.490 30.430 1.00 0.00 C
776
+ ATOM 771 HB1 GLU 47 34.242 16.718 30.320 1.00 0.00 H
777
+ ATOM 772 HB2 GLU 47 33.860 18.250 31.130 1.00 0.00 H
778
+ ATOM 773 CG GLU 47 32.210 16.950 31.240 1.00 0.00 C
779
+ ATOM 774 HG1 GLU 47 31.570 17.788 31.590 1.00 0.00 H
780
+ ATOM 775 HG2 GLU 47 31.602 16.292 30.582 1.00 0.00 H
781
+ ATOM 776 CD GLU 47 32.640 16.090 32.380 1.00 0.00 C
782
+ ATOM 777 OE1 GLU 47 33.400 16.710 33.220 1.00 0.00 O
783
+ ATOM 778 OE2 GLU 47 32.340 14.890 32.420 1.00 0.00 O
784
+ ATOM 779 C GLU 47 31.820 18.790 28.980 1.00 0.00 C
785
+ ATOM 780 O GLU 47 30.840 18.220 28.510 1.00 0.00 O
786
+ ATOM 781 N GLN 48 31.840 20.130 29.310 1.00 0.00 N
787
+ ATOM 782 HN GLN 48 32.656 20.668 29.510 1.00 0.00 H
788
+ ATOM 783 CA GLN 48 30.710 21.030 29.240 1.00 0.00 C
789
+ ATOM 784 HA GLN 48 29.922 20.502 29.758 1.00 0.00 H
790
+ ATOM 785 CB GLN 48 30.870 22.320 30.060 1.00 0.00 C
791
+ ATOM 786 HB1 GLN 48 31.788 22.758 29.612 1.00 0.00 H
792
+ ATOM 787 HB2 GLN 48 30.130 23.130 29.880 1.00 0.00 H
793
+ ATOM 788 CG GLN 48 30.760 22.270 31.600 1.00 0.00 C
794
+ ATOM 789 HG1 GLN 48 29.682 22.440 31.810 1.00 0.00 H
795
+ ATOM 790 HG2 GLN 48 31.178 21.334 32.028 1.00 0.00 H
796
+ ATOM 791 CD GLN 48 31.600 23.400 32.170 1.00 0.00 C
797
+ ATOM 792 OE1 GLN 48 32.250 24.190 31.470 1.00 0.00 O
798
+ ATOM 793 NE2 GLN 48 31.690 23.460 33.520 1.00 0.00 N
799
+ ATOM 794 1HE2 GLN 48 31.380 22.682 34.068 1.00 0.00 H
800
+ ATOM 795 2HE2 GLN 48 32.092 24.262 33.962 1.00 0.00 H
801
+ ATOM 796 C GLN 48 30.240 21.410 27.820 1.00 0.00 C
802
+ ATOM 797 O GLN 48 29.070 21.510 27.520 1.00 0.00 O
803
+ ATOM 798 N TRP 49 31.220 21.580 26.900 1.00 0.00 N
804
+ ATOM 799 HN TRP 49 32.192 21.540 27.118 1.00 0.00 H
805
+ ATOM 800 CA TRP 49 31.010 21.480 25.480 1.00 0.00 C
806
+ ATOM 801 HA TRP 49 30.250 22.210 25.250 1.00 0.00 H
807
+ ATOM 802 CB TRP 49 32.300 21.700 24.730 1.00 0.00 C
808
+ ATOM 803 HB1 TRP 49 32.530 22.750 25.010 1.00 0.00 H
809
+ ATOM 804 HB2 TRP 49 33.122 21.088 25.160 1.00 0.00 H
810
+ ATOM 805 CG TRP 49 32.310 21.620 23.250 1.00 0.00 C
811
+ ATOM 806 CD1 TRP 49 33.050 20.740 22.430 1.00 0.00 C
812
+ ATOM 807 HD1 TRP 49 33.826 20.084 22.794 1.00 0.00 H
813
+ ATOM 808 NE1 TRP 49 32.870 21.020 21.110 1.00 0.00 N
814
+ ATOM 809 HE1 TRP 49 33.620 20.890 20.500 1.00 0.00 H
815
+ ATOM 810 CE2 TRP 49 31.970 22.030 21.060 1.00 0.00 C
816
+ ATOM 811 CD2 TRP 49 31.510 22.400 22.390 1.00 0.00 C
817
+ ATOM 812 CE3 TRP 49 30.470 23.360 22.490 1.00 0.00 C
818
+ ATOM 813 HE3 TRP 49 30.178 23.772 23.444 1.00 0.00 H
819
+ ATOM 814 CZ3 TRP 49 29.920 23.880 21.330 1.00 0.00 C
820
+ ATOM 815 HZ3 TRP 49 29.108 24.592 21.380 1.00 0.00 H
821
+ ATOM 816 CZ2 TRP 49 31.430 22.580 19.910 1.00 0.00 C
822
+ ATOM 817 HZ2 TRP 49 31.630 22.290 18.890 1.00 0.00 H
823
+ ATOM 818 CH2 TRP 49 30.410 23.570 20.040 1.00 0.00 C
824
+ ATOM 819 HH2 TRP 49 29.918 23.942 19.154 1.00 0.00 H
825
+ ATOM 820 C TRP 49 30.460 20.130 25.020 1.00 0.00 C
826
+ ATOM 821 O TRP 49 29.390 20.000 24.450 1.00 0.00 O
827
+ ATOM 822 N SER 50 31.050 18.990 25.350 1.00 0.00 N
828
+ ATOM 823 HN SER 50 31.880 19.020 25.900 1.00 0.00 H
829
+ ATOM 824 CA SER 50 30.410 17.700 24.990 1.00 0.00 C
830
+ ATOM 825 HA SER 50 30.222 17.690 23.926 1.00 0.00 H
831
+ ATOM 826 CB SER 50 31.420 16.530 25.120 1.00 0.00 C
832
+ ATOM 827 HB1 SER 50 32.202 16.700 24.348 1.00 0.00 H
833
+ ATOM 828 HB2 SER 50 32.026 16.560 26.052 1.00 0.00 H
834
+ ATOM 829 OG SER 50 30.920 15.270 24.910 1.00 0.00 O
835
+ ATOM 830 HG1 SER 50 30.498 15.010 25.732 1.00 0.00 H
836
+ ATOM 831 C SER 50 29.040 17.350 25.570 1.00 0.00 C
837
+ ATOM 832 O SER 50 28.180 16.910 24.820 1.00 0.00 O
838
+ ATOM 833 N GLN 51 28.750 17.760 26.830 1.00 0.00 N
839
+ ATOM 834 HN GLN 51 29.518 18.000 27.418 1.00 0.00 H
840
+ ATOM 835 CA GLN 51 27.310 17.690 27.290 1.00 0.00 C
841
+ ATOM 836 HA GLN 51 26.988 16.686 27.058 1.00 0.00 H
842
+ ATOM 837 CB GLN 51 27.150 17.970 28.750 1.00 0.00 C
843
+ ATOM 838 HB1 GLN 51 27.698 18.876 29.088 1.00 0.00 H
844
+ ATOM 839 HB2 GLN 51 26.080 17.960 29.050 1.00 0.00 H
845
+ ATOM 840 CG GLN 51 27.640 16.740 29.520 1.00 0.00 C
846
+ ATOM 841 HG1 GLN 51 26.990 15.900 29.190 1.00 0.00 H
847
+ ATOM 842 HG2 GLN 51 28.714 16.610 29.270 1.00 0.00 H
848
+ ATOM 843 CD GLN 51 27.460 16.760 31.020 1.00 0.00 C
849
+ ATOM 844 OE1 GLN 51 28.370 16.540 31.810 1.00 0.00 O
850
+ ATOM 845 NE2 GLN 51 26.220 16.980 31.430 1.00 0.00 N
851
+ ATOM 846 1HE2 GLN 51 25.510 17.120 30.740 1.00 0.00 H
852
+ ATOM 847 2HE2 GLN 51 26.050 17.250 32.378 1.00 0.00 H
853
+ ATOM 848 C GLN 51 26.340 18.550 26.600 1.00 0.00 C
854
+ ATOM 849 O GLN 51 25.290 18.020 26.320 1.00 0.00 O
855
+ ATOM 850 N LEU 52 26.650 19.790 26.100 1.00 0.00 N
856
+ ATOM 851 HN LEU 52 27.498 20.228 26.390 1.00 0.00 H
857
+ ATOM 852 CA LEU 52 25.830 20.670 25.260 1.00 0.00 C
858
+ ATOM 853 HA LEU 52 24.914 20.870 25.798 1.00 0.00 H
859
+ ATOM 854 CB LEU 52 26.390 22.090 25.110 1.00 0.00 C
860
+ ATOM 855 HB1 LEU 52 26.320 22.594 26.098 1.00 0.00 H
861
+ ATOM 856 HB2 LEU 52 27.472 22.060 24.860 1.00 0.00 H
862
+ ATOM 857 CG LEU 52 25.630 22.920 24.050 1.00 0.00 C
863
+ ATOM 858 HG LEU 52 25.750 22.410 23.070 1.00 0.00 H
864
+ ATOM 859 CD1 LEU 52 24.180 23.270 24.430 1.00 0.00 C
865
+ ATOM 860 1HD1 LEU 52 23.796 23.966 23.654 1.00 0.00 H
866
+ ATOM 861 2HD1 LEU 52 23.638 22.306 24.530 1.00 0.00 H
867
+ ATOM 862 3HD1 LEU 52 24.130 23.818 25.396 1.00 0.00 H
868
+ ATOM 863 CD2 LEU 52 26.490 24.230 24.020 1.00 0.00 C
869
+ ATOM 864 1HD2 LEU 52 26.118 24.742 23.106 1.00 0.00 H
870
+ ATOM 865 2HD2 LEU 52 26.180 24.838 24.898 1.00 0.00 H
871
+ ATOM 866 3HD2 LEU 52 27.540 23.870 23.980 1.00 0.00 H
872
+ ATOM 867 C LEU 52 25.510 19.920 23.940 1.00 0.00 C
873
+ ATOM 868 O LEU 52 24.350 20.010 23.500 1.00 0.00 O
874
+ ATOM 869 N LYS 53 26.600 19.310 23.340 1.00 0.00 N
875
+ ATOM 870 HN LYS 53 27.472 19.290 23.822 1.00 0.00 H
876
+ ATOM 871 CA LYS 53 26.300 18.570 22.130 1.00 0.00 C
877
+ ATOM 872 HA LYS 53 25.850 19.280 21.450 1.00 0.00 H
878
+ ATOM 873 CB LYS 53 27.570 18.060 21.400 1.00 0.00 C
879
+ ATOM 874 HB1 LYS 53 28.168 17.382 22.048 1.00 0.00 H
880
+ ATOM 875 HB2 LYS 53 27.260 17.452 20.522 1.00 0.00 H
881
+ ATOM 876 CG LYS 53 28.420 19.300 20.920 1.00 0.00 C
882
+ ATOM 877 HG1 LYS 53 27.690 19.970 20.420 1.00 0.00 H
883
+ ATOM 878 HG2 LYS 53 28.828 19.866 21.784 1.00 0.00 H
884
+ ATOM 879 CD LYS 53 29.540 18.990 20.010 1.00 0.00 C
885
+ ATOM 880 HD1 LYS 53 29.340 18.510 19.028 1.00 0.00 H
886
+ ATOM 881 HD2 LYS 53 29.958 19.916 19.562 1.00 0.00 H
887
+ ATOM 882 CE LYS 53 30.640 18.150 20.680 1.00 0.00 C
888
+ ATOM 883 HE1 LYS 53 31.202 18.802 21.382 1.00 0.00 H
889
+ ATOM 884 HE2 LYS 53 30.278 17.276 21.262 1.00 0.00 H
890
+ ATOM 885 NZ LYS 53 31.770 17.770 19.790 1.00 0.00 N
891
+ ATOM 886 HZ1 LYS 53 32.490 17.360 20.420 1.00 0.00 H
892
+ ATOM 887 HZ2 LYS 53 31.200 17.140 19.190 1.00 0.00 H
893
+ ATOM 888 HZ3 LYS 53 32.160 18.548 19.220 1.00 0.00 H
894
+ ATOM 889 C LYS 53 25.310 17.360 22.340 1.00 0.00 C
895
+ ATOM 890 O LYS 53 24.430 17.130 21.490 1.00 0.00 O
896
+ ATOM 891 N GLU 54 25.480 16.650 23.380 1.00 0.00 N
897
+ ATOM 892 HN GLU 54 26.166 16.852 24.076 1.00 0.00 H
898
+ ATOM 893 CA GLU 54 24.620 15.580 23.690 1.00 0.00 C
899
+ ATOM 894 HA GLU 54 24.510 14.910 22.850 1.00 0.00 H
900
+ ATOM 895 CB GLU 54 25.170 14.890 24.960 1.00 0.00 C
901
+ ATOM 896 HB1 GLU 54 25.470 15.730 25.620 1.00 0.00 H
902
+ ATOM 897 HB2 GLU 54 24.380 14.300 25.470 1.00 0.00 H
903
+ ATOM 898 CG GLU 54 26.320 13.990 24.770 1.00 0.00 C
904
+ ATOM 899 HG1 GLU 54 26.050 13.152 24.092 1.00 0.00 H
905
+ ATOM 900 HG2 GLU 54 27.148 14.608 24.362 1.00 0.00 H
906
+ ATOM 901 CD GLU 54 26.830 13.270 25.960 1.00 0.00 C
907
+ ATOM 902 OE1 GLU 54 26.230 13.340 27.080 1.00 0.00 O
908
+ ATOM 903 OE2 GLU 54 27.940 12.670 25.830 1.00 0.00 O
909
+ ATOM 904 C GLU 54 23.190 15.930 23.990 1.00 0.00 C
910
+ ATOM 905 O GLU 54 22.250 15.170 23.720 1.00 0.00 O
911
+ ATOM 906 N GLN 55 22.930 17.210 24.280 1.00 0.00 N
912
+ ATOM 907 HN GLN 55 23.642 17.802 24.650 1.00 0.00 H
913
+ ATOM 908 CA GLN 55 21.630 17.820 24.400 1.00 0.00 C
914
+ ATOM 909 HA GLN 55 20.910 17.090 24.740 1.00 0.00 H
915
+ ATOM 910 CB GLN 55 21.630 18.960 25.460 1.00 0.00 C
916
+ ATOM 911 HB1 GLN 55 22.474 19.664 25.300 1.00 0.00 H
917
+ ATOM 912 HB2 GLN 55 20.692 19.548 25.370 1.00 0.00 H
918
+ ATOM 913 CG GLN 55 21.830 18.510 26.930 1.00 0.00 C
919
+ ATOM 914 HG1 GLN 55 22.816 18.006 27.000 1.00 0.00 H
920
+ ATOM 915 HG2 GLN 55 21.740 19.396 27.596 1.00 0.00 H
921
+ ATOM 916 CD GLN 55 20.860 17.480 27.490 1.00 0.00 C
922
+ ATOM 917 OE1 GLN 55 19.700 17.330 27.020 1.00 0.00 O
923
+ ATOM 918 NE2 GLN 55 21.190 16.830 28.620 1.00 0.00 N
924
+ ATOM 919 1HE2 GLN 55 22.046 17.070 29.078 1.00 0.00 H
925
+ ATOM 920 2HE2 GLN 55 20.498 16.218 29.002 1.00 0.00 H
926
+ ATOM 921 C GLN 55 21.000 18.360 23.120 1.00 0.00 C
927
+ ATOM 922 O GLN 55 19.830 18.760 23.070 1.00 0.00 O
928
+ ATOM 923 N ILE 56 21.700 18.490 21.950 1.00 0.00 N
929
+ ATOM 924 HN ILE 56 22.648 18.180 21.930 1.00 0.00 H
930
+ ATOM 925 CA ILE 56 21.310 19.240 20.740 1.00 0.00 C
931
+ ATOM 926 HA ILE 56 21.250 20.296 20.960 1.00 0.00 H
932
+ ATOM 927 CB ILE 56 22.350 19.110 19.640 1.00 0.00 C
933
+ ATOM 928 HB ILE 56 22.740 18.070 19.600 1.00 0.00 H
934
+ ATOM 929 CG2 ILE 56 21.780 19.450 18.270 1.00 0.00 C
935
+ ATOM 930 1HG2 ILE 56 21.670 20.550 18.150 1.00 0.00 H
936
+ ATOM 931 2HG2 ILE 56 22.544 19.198 17.506 1.00 0.00 H
937
+ ATOM 932 3HG2 ILE 56 20.812 19.000 17.960 1.00 0.00 H
938
+ ATOM 933 CG1 ILE 56 23.430 20.160 20.060 1.00 0.00 C
939
+ ATOM 934 1HG1 ILE 56 22.910 21.130 19.910 1.00 0.00 H
940
+ ATOM 935 2HG1 ILE 56 23.660 19.980 21.132 1.00 0.00 H
941
+ ATOM 936 CD ILE 56 24.720 19.950 19.210 1.00 0.00 C
942
+ ATOM 937 HD1 ILE 56 24.610 20.312 18.166 1.00 0.00 H
943
+ ATOM 938 HD2 ILE 56 25.532 20.492 19.742 1.00 0.00 H
944
+ ATOM 939 HD3 ILE 56 25.000 18.878 19.140 1.00 0.00 H
945
+ ATOM 940 C ILE 56 19.940 18.850 20.230 1.00 0.00 C
946
+ ATOM 941 O ILE 56 19.120 19.710 19.930 1.00 0.00 O
947
+ ATOM 942 N SER 57 19.660 17.480 20.210 1.00 0.00 N
948
+ ATOM 943 HN SER 57 20.414 16.888 20.482 1.00 0.00 H
949
+ ATOM 944 CA SER 57 18.350 16.860 19.840 1.00 0.00 C
950
+ ATOM 945 HA SER 57 18.040 17.170 18.852 1.00 0.00 H
951
+ ATOM 946 CB SER 57 18.490 15.290 19.870 1.00 0.00 C
952
+ ATOM 947 HB1 SER 57 19.272 15.130 19.098 1.00 0.00 H
953
+ ATOM 948 HB2 SER 57 18.870 15.030 20.880 1.00 0.00 H
954
+ ATOM 949 OG SER 57 17.340 14.500 19.540 1.00 0.00 O
955
+ ATOM 950 HG1 SER 57 16.848 14.460 20.364 1.00 0.00 H
956
+ ATOM 951 C SER 57 17.150 17.290 20.670 1.00 0.00 C
957
+ ATOM 952 O SER 57 16.010 17.380 20.210 1.00 0.00 O
958
+ ATOM 953 N ASP 58 17.400 17.580 21.970 1.00 0.00 N
959
+ ATOM 954 HN ASP 58 18.336 17.450 22.288 1.00 0.00 H
960
+ ATOM 955 CA ASP 58 16.380 17.940 22.940 1.00 0.00 C
961
+ ATOM 956 HA ASP 58 15.452 17.502 22.602 1.00 0.00 H
962
+ ATOM 957 CB ASP 58 16.730 17.440 24.340 1.00 0.00 C
963
+ ATOM 958 HB1 ASP 58 17.828 17.420 24.512 1.00 0.00 H
964
+ ATOM 959 HB2 ASP 58 16.358 18.032 25.204 1.00 0.00 H
965
+ ATOM 960 CG ASP 58 16.300 15.980 24.520 1.00 0.00 C
966
+ ATOM 961 OD1 ASP 58 15.900 15.300 23.500 1.00 0.00 O
967
+ ATOM 962 OD2 ASP 58 16.400 15.500 25.670 1.00 0.00 O
968
+ ATOM 963 C ASP 58 16.120 19.430 22.940 1.00 0.00 C
969
+ ATOM 964 O ASP 58 15.000 19.850 23.140 1.00 0.00 O
970
+ ATOM 965 N ILE 59 17.160 20.150 22.690 1.00 0.00 N
971
+ ATOM 966 HN ILE 59 18.048 19.712 22.810 1.00 0.00 H
972
+ ATOM 967 CA ILE 59 17.170 21.600 22.530 1.00 0.00 C
973
+ ATOM 968 HA ILE 59 16.488 22.042 23.242 1.00 0.00 H
974
+ ATOM 969 CB ILE 59 18.640 22.170 22.550 1.00 0.00 C
975
+ ATOM 970 HB ILE 59 19.332 21.630 21.868 1.00 0.00 H
976
+ ATOM 971 CG2 ILE 59 18.730 23.660 22.180 1.00 0.00 C
977
+ ATOM 972 1HG2 ILE 59 17.978 24.292 22.700 1.00 0.00 H
978
+ ATOM 973 2HG2 ILE 59 19.692 24.112 22.500 1.00 0.00 H
979
+ ATOM 974 3HG2 ILE 59 18.720 23.890 21.092 1.00 0.00 H
980
+ ATOM 975 CG1 ILE 59 19.300 21.950 23.930 1.00 0.00 C
981
+ ATOM 976 1HG1 ILE 59 18.650 22.360 24.732 1.00 0.00 H
982
+ ATOM 977 2HG1 ILE 59 19.230 20.860 24.130 1.00 0.00 H
983
+ ATOM 978 CD ILE 59 20.750 22.450 24.090 1.00 0.00 C
984
+ ATOM 979 HD1 ILE 59 20.760 23.532 24.340 1.00 0.00 H
985
+ ATOM 980 HD2 ILE 59 21.148 21.844 24.934 1.00 0.00 H
986
+ ATOM 981 HD3 ILE 59 21.262 22.370 23.108 1.00 0.00 H
987
+ ATOM 982 C ILE 59 16.450 22.000 21.230 1.00 0.00 C
988
+ ATOM 983 O ILE 59 15.660 22.960 21.220 1.00 0.00 O
989
+ ATOM 984 N ASP 60 16.600 21.260 20.140 1.00 0.00 N
990
+ ATOM 985 HN ASP 60 17.300 20.550 20.160 1.00 0.00 H
991
+ ATOM 986 CA ASP 60 15.760 21.370 18.930 1.00 0.00 C
992
+ ATOM 987 HA ASP 60 15.900 22.410 18.670 1.00 0.00 H
993
+ ATOM 988 CB ASP 60 16.320 20.510 17.830 1.00 0.00 C
994
+ ATOM 989 HB1 ASP 60 16.630 19.530 18.250 1.00 0.00 H
995
+ ATOM 990 HB2 ASP 60 15.548 20.420 17.038 1.00 0.00 H
996
+ ATOM 991 CG ASP 60 17.500 21.210 17.160 1.00 0.00 C
997
+ ATOM 992 OD1 ASP 60 17.730 22.420 17.280 1.00 0.00 O
998
+ ATOM 993 OD2 ASP 60 18.220 20.530 16.360 1.00 0.00 O
999
+ ATOM 994 C ASP 60 14.270 21.020 19.130 1.00 0.00 C
1000
+ ATOM 995 O ASP 60 13.450 21.710 18.620 1.00 0.00 O
1001
+ ATOM 996 N ASP 61 13.970 19.950 19.880 1.00 0.00 N
1002
+ ATOM 997 HN ASP 61 14.702 19.348 20.190 1.00 0.00 H
1003
+ ATOM 998 CA ASP 61 12.590 19.730 20.280 1.00 0.00 C
1004
+ ATOM 999 HA ASP 61 11.890 19.680 19.460 1.00 0.00 H
1005
+ ATOM 1000 CB ASP 61 12.580 18.350 20.930 1.00 0.00 C
1006
+ ATOM 1001 HB1 ASP 61 13.438 18.250 21.628 1.00 0.00 H
1007
+ ATOM 1002 HB2 ASP 61 11.654 18.170 21.518 1.00 0.00 H
1008
+ ATOM 1003 CG ASP 61 12.550 17.180 19.960 1.00 0.00 C
1009
+ ATOM 1004 OD1 ASP 61 12.050 17.150 18.780 1.00 0.00 O
1010
+ ATOM 1005 OD2 ASP 61 12.870 16.100 20.460 1.00 0.00 O
1011
+ ATOM 1006 C ASP 61 11.990 20.770 21.220 1.00 0.00 C
1012
+ ATOM 1007 O ASP 61 10.800 20.990 21.160 1.00 0.00 O
1013
+ ATOM 1008 N ALA 62 12.750 21.410 22.040 1.00 0.00 N
1014
+ ATOM 1009 HN ALA 62 13.716 21.230 22.210 1.00 0.00 H
1015
+ ATOM 1010 CA ALA 62 12.310 22.550 22.770 1.00 0.00 C
1016
+ ATOM 1011 HA ALA 62 11.498 22.320 23.442 1.00 0.00 H
1017
+ ATOM 1012 CB ALA 62 13.400 23.080 23.740 1.00 0.00 C
1018
+ ATOM 1013 HB1 ALA 62 13.012 24.038 24.148 1.00 0.00 H
1019
+ ATOM 1014 HB2 ALA 62 13.600 22.380 24.580 1.00 0.00 H
1020
+ ATOM 1015 HB3 ALA 62 14.336 23.372 23.218 1.00 0.00 H
1021
+ ATOM 1016 C ALA 62 11.830 23.730 21.910 1.00 0.00 C
1022
+ ATOM 1017 O ALA 62 10.740 24.250 22.130 1.00 0.00 O
1023
+ ATOM 1018 N VAL 63 12.720 24.160 20.940 1.00 0.00 N
1024
+ ATOM 1019 HN VAL 63 13.562 23.640 20.820 1.00 0.00 H
1025
+ ATOM 1020 CA VAL 63 12.560 25.260 20.050 1.00 0.00 C
1026
+ ATOM 1021 HA VAL 63 12.400 26.112 20.692 1.00 0.00 H
1027
+ ATOM 1022 CB VAL 63 13.840 25.430 19.230 1.00 0.00 C
1028
+ ATOM 1023 HB VAL 63 14.090 24.480 18.710 1.00 0.00 H
1029
+ ATOM 1024 CG1 VAL 63 13.630 26.440 18.070 1.00 0.00 C
1030
+ ATOM 1025 1HG1 VAL 63 14.694 26.450 17.752 1.00 0.00 H
1031
+ ATOM 1026 2HG1 VAL 63 13.030 26.100 17.200 1.00 0.00 H
1032
+ ATOM 1027 3HG1 VAL 63 13.380 27.486 18.350 1.00 0.00 H
1033
+ ATOM 1028 CG2 VAL 63 14.960 25.910 20.260 1.00 0.00 C
1034
+ ATOM 1029 1HG2 VAL 63 15.908 25.670 19.732 1.00 0.00 H
1035
+ ATOM 1030 2HG2 VAL 63 14.930 27.018 20.340 1.00 0.00 H
1036
+ ATOM 1031 3HG2 VAL 63 15.040 25.352 21.218 1.00 0.00 H
1037
+ ATOM 1032 C VAL 63 11.310 25.160 19.210 1.00 0.00 C
1038
+ ATOM 1033 O VAL 63 10.680 26.170 18.890 1.00 0.00 O
1039
+ ATOM 1034 N ARG 64 10.940 23.880 18.730 1.00 0.00 N
1040
+ ATOM 1035 HN ARG 64 11.524 23.096 18.922 1.00 0.00 H
1041
+ ATOM 1036 CA ARG 64 9.820 23.690 17.850 1.00 0.00 C
1042
+ ATOM 1037 HA ARG 64 9.760 24.448 17.082 1.00 0.00 H
1043
+ ATOM 1038 CB ARG 64 9.800 22.350 17.110 1.00 0.00 C
1044
+ ATOM 1039 HB1 ARG 64 9.950 21.552 17.868 1.00 0.00 H
1045
+ ATOM 1040 HB2 ARG 64 8.852 22.230 16.542 1.00 0.00 H
1046
+ ATOM 1041 CG ARG 64 10.940 22.240 16.120 1.00 0.00 C
1047
+ ATOM 1042 HG1 ARG 64 10.900 22.952 15.268 1.00 0.00 H
1048
+ ATOM 1043 HG2 ARG 64 11.914 22.420 16.622 1.00 0.00 H
1049
+ ATOM 1044 CD ARG 64 11.120 20.940 15.380 1.00 0.00 C
1050
+ ATOM 1045 HD1 ARG 64 10.070 20.580 15.350 1.00 0.00 H
1051
+ ATOM 1046 HD2 ARG 64 11.520 21.030 14.348 1.00 0.00 H
1052
+ ATOM 1047 NE ARG 64 11.900 19.950 16.150 1.00 0.00 N
1053
+ ATOM 1048 HE ARG 64 11.354 19.174 16.468 1.00 0.00 H
1054
+ ATOM 1049 CZ ARG 64 13.170 19.690 15.900 1.00 0.00 C
1055
+ ATOM 1050 NH1 ARG 64 13.940 20.320 14.990 1.00 0.00 N
1056
+ ATOM 1051 1HH1 ARG 64 13.650 21.256 14.790 1.00 0.00 H
1057
+ ATOM 1052 2HH1 ARG 64 14.906 20.108 14.850 1.00 0.00 H
1058
+ ATOM 1053 NH2 ARG 64 13.660 18.690 16.490 1.00 0.00 N
1059
+ ATOM 1054 1HH2 ARG 64 13.220 18.210 17.250 1.00 0.00 H
1060
+ ATOM 1055 2HH2 ARG 64 14.562 18.440 16.140 1.00 0.00 H
1061
+ ATOM 1056 C ARG 64 8.480 23.780 18.500 1.00 0.00 C
1062
+ ATOM 1057 O ARG 64 7.520 23.820 17.760 1.00 0.00 O
1063
+ ATOM 1058 N LYS 65 8.340 23.880 19.790 1.00 0.00 N
1064
+ ATOM 1059 HN LYS 65 9.088 23.770 20.440 1.00 0.00 H
1065
+ ATOM 1060 CA LYS 65 7.050 24.020 20.410 1.00 0.00 C
1066
+ ATOM 1061 HA LYS 65 6.290 23.730 19.700 1.00 0.00 H
1067
+ ATOM 1062 CB LYS 65 6.940 23.140 21.630 1.00 0.00 C
1068
+ ATOM 1063 HB1 LYS 65 7.728 23.430 22.358 1.00 0.00 H
1069
+ ATOM 1064 HB2 LYS 65 5.964 23.350 22.118 1.00 0.00 H
1070
+ ATOM 1065 CG LYS 65 7.160 21.600 21.430 1.00 0.00 C
1071
+ ATOM 1066 HG1 LYS 65 6.304 21.252 20.812 1.00 0.00 H
1072
+ ATOM 1067 HG2 LYS 65 8.020 21.520 20.730 1.00 0.00 H
1073
+ ATOM 1068 CD LYS 65 7.350 20.730 22.740 1.00 0.00 C
1074
+ ATOM 1069 HD1 LYS 65 8.262 21.080 23.270 1.00 0.00 H
1075
+ ATOM 1070 HD2 LYS 65 6.466 20.982 23.364 1.00 0.00 H
1076
+ ATOM 1071 CE LYS 65 7.580 19.190 22.580 1.00 0.00 C
1077
+ ATOM 1072 HE1 LYS 65 7.460 18.680 23.560 1.00 0.00 H
1078
+ ATOM 1073 HE2 LYS 65 6.786 18.818 21.898 1.00 0.00 H
1079
+ ATOM 1074 NZ LYS 65 8.880 18.990 21.990 1.00 0.00 N
1080
+ ATOM 1075 HZ1 LYS 65 9.080 17.970 22.040 1.00 0.00 H
1081
+ ATOM 1076 HZ2 LYS 65 8.790 19.260 20.990 1.00 0.00 H
1082
+ ATOM 1077 HZ3 LYS 65 9.618 19.578 22.428 1.00 0.00 H
1083
+ ATOM 1078 C LYS 65 6.910 25.530 20.800 1.00 0.00 C
1084
+ ATOM 1079 O LYS 65 6.000 25.970 21.510 1.00 0.00 O
1085
+ ATOM 1080 N LEU 66 7.790 26.430 20.330 1.00 0.00 N
1086
+ ATOM 1081 HN LEU 66 8.576 26.102 19.812 1.00 0.00 H
1087
+ ATOM 1082 CA LEU 66 7.830 27.880 20.710 1.00 0.00 C
1088
+ ATOM 1083 HA LEU 66 7.004 27.990 21.398 1.00 0.00 H
1089
+ ATOM 1084 CB LEU 66 9.160 28.140 21.420 1.00 0.00 C
1090
+ ATOM 1085 HB1 LEU 66 9.912 27.910 20.636 1.00 0.00 H
1091
+ ATOM 1086 HB2 LEU 66 9.280 29.226 21.630 1.00 0.00 H
1092
+ ATOM 1087 CG LEU 66 9.560 27.350 22.680 1.00 0.00 C
1093
+ ATOM 1088 HG LEU 66 9.550 26.254 22.490 1.00 0.00 H
1094
+ ATOM 1089 CD1 LEU 66 10.990 27.690 23.370 1.00 0.00 C
1095
+ ATOM 1090 1HD1 LEU 66 11.240 26.992 24.198 1.00 0.00 H
1096
+ ATOM 1091 2HD1 LEU 66 11.740 27.740 22.550 1.00 0.00 H
1097
+ ATOM 1092 3HD1 LEU 66 10.860 28.672 23.872 1.00 0.00 H
1098
+ ATOM 1093 CD2 LEU 66 8.440 27.570 23.730 1.00 0.00 C
1099
+ ATOM 1094 1HD2 LEU 66 8.340 28.662 23.908 1.00 0.00 H
1100
+ ATOM 1095 2HD2 LEU 66 7.472 27.120 23.420 1.00 0.00 H
1101
+ ATOM 1096 3HD2 LEU 66 8.720 27.050 24.670 1.00 0.00 H
1102
+ ATOM 1097 C LEU 66 7.620 28.760 19.510 1.00 0.00 C
1103
+ ATOM 1098 OT1 LEU 66 6.650 29.530 19.650 1.00 0.00 O
1104
+ ATOM 1099 OT2 LEU 66 8.360 28.780 18.500 1.00 0.00 O
1105
+ TER
1106
+ ENDMDL
atlas_1000_analysis/1pcf_C/1pcf_C_Bfactor.tsv ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
2
+ 17.23
3
+ 15.81
4
+ 12.78
5
+ 9.55
6
+ 10.55
7
+ 14.58
8
+ 20.76
9
+ 16.18
10
+ 10.98
11
+ 12.12
12
+ 12.45
13
+ 12.98
14
+ 9.95
15
+ 15.98
16
+ 20.79
17
+ 33.37
18
+ 39.79
19
+ 33.0
20
+ 25.84
21
+ 17.12
22
+ 13.5
23
+ 9.23
24
+ 11.06
25
+ 8.74
26
+ 11.81
27
+ 13.65
28
+ 15.74
29
+ 19.19
30
+ 16.77
31
+ 17.4
32
+ 20.89
33
+ 30.66
34
+ 31.9
35
+ 30.19
36
+ 23.58
37
+ 17.2
38
+ 18.59
39
+ 16.68
40
+ 19.74
41
+ 17.33
42
+ 14.88
43
+ 13.83
44
+ 14.15
45
+ 11.57
46
+ 13.49
47
+ 13.6
48
+ 15.02
49
+ 11.86
50
+ 12.44
51
+ 12.53
52
+ 14.84
53
+ 12.79
54
+ 11.08
55
+ 16.68
56
+ 17.36
57
+ 16.73
58
+ 17.81
59
+ 17.25
60
+ 15.13
61
+ 13.94
62
+ 17.12
63
+ 17.77
64
+ 14.88
65
+ 22.6
66
+ 19.79
67
+ 24.3
atlas_1000_analysis/1pcf_C/1pcf_C_Neq.tsv ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ A 1.0 1.0 1.0
3
+ M 1.0 1.0 1.0
4
+ F 1.696 1.565 1.242
5
+ Q 1.299 2.548 1.437
6
+ I 2.029 2.125 2.983
7
+ G 2.288 3.044 2.659
8
+ K 1.436 1.55 1.274
9
+ M 1.004 1.014 1.032
10
+ R 1.0 1.0 1.0
11
+ Y 1.013 1.129 1.097
12
+ V 1.001 1.0 1.0
13
+ S 1.0 1.003 1.003
14
+ V 1.0 1.003 1.0
15
+ R 1.025 1.757 1.469
16
+ D 1.008 1.037 1.019
17
+ F 1.621 2.144 1.887
18
+ K 1.018 1.148 1.158
19
+ G 1.043 1.122 1.154
20
+ K 1.0 1.03 1.045
21
+ V 1.003 1.038 1.053
22
+ L 1.0 1.042 1.0
23
+ I 1.0 1.0 1.0
24
+ D 1.0 1.0 1.001
25
+ I 1.0 1.0 1.0
26
+ R 1.0 1.0 1.0
27
+ E 1.0 1.0 1.0
28
+ Y 1.009 1.0 1.0
29
+ W 1.019 1.448 1.026
30
+ M 1.001 1.415 1.02
31
+ D 1.009 1.444 1.03
32
+ P 1.799 3.433 1.912
33
+ E 4.139 5.523 3.391
34
+ G 2.257 3.012 1.922
35
+ E 2.331 3.102 1.767
36
+ M 1.5 1.865 1.565
37
+ K 1.0 1.139 1.027
38
+ P 1.42 1.337 1.645
39
+ G 1.675 2.992 2.107
40
+ R 1.44 3.699 1.66
41
+ K 1.117 2.995 1.231
42
+ G 1.456 3.282 1.611
43
+ I 1.003 1.819 1.021
44
+ S 1.006 1.097 1.015
45
+ L 1.002 1.002 1.0
46
+ N 1.0 1.0 1.0
47
+ P 1.0 1.0 1.0
48
+ E 1.0 1.0 1.0
49
+ Q 1.0 1.0 1.0
50
+ W 1.0 1.0 1.0
51
+ S 1.0 1.0 1.002
52
+ Q 1.0 1.0 1.0
53
+ L 1.0 1.0 1.0
54
+ K 1.0 1.0 1.0
55
+ E 1.0 1.0 1.001
56
+ Q 1.0 1.0 3.321
57
+ I 1.0 1.0 2.168
58
+ S 1.0 1.0 2.125
59
+ D 1.0 1.0 2.006
60
+ I 1.0 1.0 1.99
61
+ D 1.0 1.007 1.0
62
+ D 1.001 2.212 1.0
63
+ A 1.039 2.259 1.939
64
+ V 2.868 3.604 3.255
65
+ R 3.477 5.859 2.672
66
+ K 1.0 1.0 1.0
67
+ L 1.0 1.0 1.0
atlas_1000_analysis/1pcf_C/1pcf_C_RMSD.tsv ADDED
@@ -0,0 +1,1002 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time RMSD_R1 RMSD_R2 RMSD_R3
2
+ 0.0 0.0 0.0 0.0
3
+ 0.1 1.91 2.26 2.05
4
+ 0.2 2.05 2.43 2.52
5
+ 0.3 3.03 2.03 2.77
6
+ 0.4 2.5 2.22 2.82
7
+ 0.5 3.25 2.81 3.14
8
+ 0.6 3.57 3.8 3.59
9
+ 0.7 3.26 4.11 3.25
10
+ 0.8 2.85 3.82 3.05
11
+ 0.9 2.65 3.75 2.4
12
+ 1.0 3.64 3.67 2.75
13
+ 1.1 3.18 3.25 2.82
14
+ 1.2 3.67 2.95 3.69
15
+ 1.3 3.55 3.34 3.39
16
+ 1.4 3.17 3.48 3.77
17
+ 1.5 3.64 4.47 3.94
18
+ 1.6 4.07 4.16 4.1
19
+ 1.7 3.75 3.39 5.33
20
+ 1.8 3.39 4.08 4.35
21
+ 1.9 3.04 3.99 5.06
22
+ 2.0 2.85 4.16 4.33
23
+ 2.1 4.14 3.92 4.14
24
+ 2.2 3.44 4.13 4.81
25
+ 2.3 3.93 3.45 4.91
26
+ 2.4 3.46 3.61 5.37
27
+ 2.5 3.62 4.01 3.94
28
+ 2.6 3.71 4.48 4.77
29
+ 2.7 3.7 4.77 3.99
30
+ 2.8 3.42 5.44 4.49
31
+ 2.9 3.62 4.41 3.7
32
+ 3.0 3.81 5.55 4.76
33
+ 3.1 4.1 5.13 3.65
34
+ 3.2 3.21 5.52 3.97
35
+ 3.3 3.09 5.64 3.58
36
+ 3.4 3.77 6.16 3.66
37
+ 3.5 4.37 5.08 3.6
38
+ 3.6 4.66 5.33 3.68
39
+ 3.7 5.01 5.04 3.94
40
+ 3.8 4.7 5.41 3.92
41
+ 3.9 4.7 5.65 4.42
42
+ 4.0 4.09 5.57 4.1
43
+ 4.1 3.55 4.38 4.28
44
+ 4.2 3.01 5.2 4.5
45
+ 4.3 3.56 5.59 4.79
46
+ 4.4 4.3 5.29 4.0
47
+ 4.5 3.83 5.01 4.14
48
+ 4.6 3.78 5.76 4.55
49
+ 4.7 4.08 5.42 4.58
50
+ 4.8 4.32 5.53 4.89
51
+ 4.9 3.75 5.06 4.27
52
+ 5.0 4.09 4.75 4.46
53
+ 5.1 4.16 5.2 4.99
54
+ 5.2 3.48 5.94 4.55
55
+ 5.3 3.54 6.46 4.39
56
+ 5.4 4.19 6.4 4.1
57
+ 5.5 3.5 6.3 4.98
58
+ 5.6 3.5 6.43 4.32
59
+ 5.7 3.64 5.74 4.09
60
+ 5.8 4.58 6.33 4.61
61
+ 5.9 4.2 6.39 4.45
62
+ 6.0 3.99 6.2 4.75
63
+ 6.1 3.11 5.17 4.42
64
+ 6.2 3.6 5.41 4.56
65
+ 6.3 3.76 5.83 4.61
66
+ 6.4 3.77 6.37 4.55
67
+ 6.5 3.48 5.74 5.12
68
+ 6.6 3.18 4.97 5.95
69
+ 6.7 3.32 5.37 5.23
70
+ 6.8 3.38 5.78 6.23
71
+ 6.9 3.8 4.65 5.08
72
+ 7.0 3.58 4.87 5.41
73
+ 7.1 3.83 5.08 5.38
74
+ 7.2 3.75 4.45 5.5
75
+ 7.3 4.2 5.66 5.03
76
+ 7.4 2.84 5.46 4.95
77
+ 7.5 3.55 5.58 5.73
78
+ 7.6 3.37 5.19 5.95
79
+ 7.7 3.55 5.39 5.57
80
+ 7.8 3.66 4.62 6.1
81
+ 7.9 4.26 4.64 5.69
82
+ 8.0 3.11 5.21 6.69
83
+ 8.1 4.18 5.09 6.33
84
+ 8.2 3.64 5.64 6.31
85
+ 8.3 3.61 5.54 6.52
86
+ 8.4 4.53 5.52 6.27
87
+ 8.5 3.42 4.76 5.92
88
+ 8.6 4.63 5.12 6.6
89
+ 8.7 4.02 4.87 6.76
90
+ 8.8 3.27 5.56 6.44
91
+ 8.9 3.92 5.32 6.7
92
+ 9.0 4.0 4.83 6.43
93
+ 9.1 4.06 5.32 5.54
94
+ 9.2 4.5 5.06 5.68
95
+ 9.3 4.11 4.34 5.1
96
+ 9.4 3.65 4.87 5.22
97
+ 9.5 3.53 5.01 5.63
98
+ 9.6 3.24 4.56 5.58
99
+ 9.7 3.89 4.39 5.72
100
+ 9.8 4.66 5.15 5.24
101
+ 9.9 5.2 5.62 5.42
102
+ 10.0 4.68 5.15 5.71
103
+ 10.1 3.88 5.14 5.62
104
+ 10.2 5.07 4.4 4.89
105
+ 10.3 4.46 5.41 4.64
106
+ 10.4 5.01 4.56 4.46
107
+ 10.5 4.84 4.37 4.43
108
+ 10.6 4.9 4.33 4.41
109
+ 10.7 4.08 4.2 4.5
110
+ 10.8 3.96 4.85 4.16
111
+ 10.9 4.07 4.66 4.2
112
+ 11.0 3.72 4.69 4.84
113
+ 11.1 3.74 4.08 5.05
114
+ 11.2 4.36 4.71 4.84
115
+ 11.3 4.54 5.06 4.9
116
+ 11.4 4.09 4.71 5.14
117
+ 11.5 4.96 4.39 4.86
118
+ 11.6 5.57 4.98 5.52
119
+ 11.7 5.39 5.08 5.69
120
+ 11.8 5.71 4.74 5.4
121
+ 11.9 5.81 5.41 5.65
122
+ 12.0 5.36 5.9 5.53
123
+ 12.1 5.65 5.61 5.47
124
+ 12.2 5.76 5.91 5.01
125
+ 12.3 5.88 6.14 5.1
126
+ 12.4 5.16 5.94 4.35
127
+ 12.5 5.35 5.6 3.93
128
+ 12.6 5.85 5.47 4.09
129
+ 12.7 5.63 5.38 4.4
130
+ 12.8 5.46 4.69 4.44
131
+ 12.9 5.61 4.38 4.26
132
+ 13.0 5.4 3.27 4.12
133
+ 13.1 5.7 3.03 4.55
134
+ 13.2 5.22 3.44 4.47
135
+ 13.3 5.39 3.22 4.72
136
+ 13.4 5.81 2.89 4.47
137
+ 13.5 6.0 2.94 4.49
138
+ 13.6 6.03 3.54 4.73
139
+ 13.7 5.86 3.34 4.53
140
+ 13.8 5.85 2.97 4.73
141
+ 13.9 5.14 2.88 4.44
142
+ 14.0 5.63 3.07 4.62
143
+ 14.1 5.79 3.46 4.85
144
+ 14.2 5.76 2.47 4.7
145
+ 14.3 6.19 3.15 4.77
146
+ 14.4 6.1 4.85 5.14
147
+ 14.5 5.78 4.1 5.02
148
+ 14.6 5.84 3.29 4.95
149
+ 14.7 6.02 3.75 5.14
150
+ 14.8 5.46 3.44 4.87
151
+ 14.9 5.5 3.55 4.83
152
+ 15.0 5.57 3.14 4.8
153
+ 15.1 5.7 3.4 5.19
154
+ 15.2 5.12 3.67 4.72
155
+ 15.3 5.47 4.51 4.63
156
+ 15.4 5.15 4.32 4.89
157
+ 15.5 5.24 4.66 4.72
158
+ 15.6 5.39 3.54 5.0
159
+ 15.7 5.13 2.6 5.21
160
+ 15.8 5.49 2.6 5.26
161
+ 15.9 5.24 2.66 5.09
162
+ 16.0 5.64 3.06 4.97
163
+ 16.1 5.24 3.26 4.82
164
+ 16.2 5.84 3.01 4.94
165
+ 16.3 5.16 3.28 4.64
166
+ 16.4 5.05 3.32 4.49
167
+ 16.5 5.2 3.29 4.24
168
+ 16.6 5.57 2.84 5.15
169
+ 16.7 5.45 2.88 4.93
170
+ 16.8 4.98 3.87 5.16
171
+ 16.9 4.68 3.84 6.3
172
+ 17.0 4.89 3.84 6.14
173
+ 17.1 5.19 3.83 5.43
174
+ 17.2 5.64 3.84 5.25
175
+ 17.3 5.35 3.39 5.8
176
+ 17.4 5.34 3.59 6.35
177
+ 17.5 5.68 3.75 5.91
178
+ 17.6 5.6 3.13 5.4
179
+ 17.7 6.48 3.33 5.84
180
+ 17.8 6.22 2.81 4.89
181
+ 17.9 5.98 4.09 5.48
182
+ 18.0 5.6 3.76 5.92
183
+ 18.1 6.21 4.09 6.4
184
+ 18.2 5.56 3.68 6.57
185
+ 18.3 6.31 4.06 6.38
186
+ 18.4 5.79 3.61 6.25
187
+ 18.5 4.12 4.01 5.53
188
+ 18.6 4.5 4.46 5.97
189
+ 18.7 4.57 4.82 6.3
190
+ 18.8 4.61 4.08 6.3
191
+ 18.9 4.58 4.48 6.46
192
+ 19.0 5.3 4.16 6.25
193
+ 19.1 5.08 4.37 6.27
194
+ 19.2 4.48 4.43 6.01
195
+ 19.3 4.19 3.95 6.25
196
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+ 64.8 4.28 2.83 6.13
651
+ 64.9 4.21 3.65 6.3
652
+ 65.0 4.49 3.19 6.06
653
+ 65.1 4.26 2.91 5.78
654
+ 65.2 4.79 3.45 6.14
655
+ 65.3 4.52 4.18 5.99
656
+ 65.4 5.28 4.46 6.09
657
+ 65.5 5.72 3.75 6.08
658
+ 65.6 5.79 3.82 5.86
659
+ 65.7 5.61 3.65 6.12
660
+ 65.8 5.43 3.65 6.04
661
+ 65.9 5.03 3.28 6.03
662
+ 66.0 5.13 2.49 6.11
663
+ 66.1 5.55 3.21 5.45
664
+ 66.2 5.15 4.36 6.3
665
+ 66.3 4.65 4.16 6.59
666
+ 66.4 4.43 4.71 6.26
667
+ 66.5 4.87 3.46 6.26
668
+ 66.6 6.51 3.84 6.22
669
+ 66.7 5.7 3.88 5.82
670
+ 66.8 5.9 4.23 5.89
671
+ 66.9 6.22 5.04 6.1
672
+ 67.0 5.98 4.59 6.18
673
+ 67.1 5.92 4.18 6.3
674
+ 67.2 6.48 4.2 6.26
675
+ 67.3 5.65 4.31 6.19
676
+ 67.4 5.63 4.11 6.5
677
+ 67.5 5.65 3.32 6.25
678
+ 67.6 5.41 2.97 5.99
679
+ 67.7 5.31 3.34 6.05
680
+ 67.8 5.04 3.51 6.19
681
+ 67.9 5.6 3.91 6.18
682
+ 68.0 5.21 3.77 5.72
683
+ 68.1 4.66 3.83 6.01
684
+ 68.2 5.31 3.86 6.0
685
+ 68.3 4.94 3.83 5.89
686
+ 68.4 4.92 3.46 6.19
687
+ 68.5 4.94 3.31 6.19
688
+ 68.6 4.79 3.07 6.21
689
+ 68.7 4.31 3.53 6.62
690
+ 68.8 4.98 3.31 6.31
691
+ 68.9 5.2 3.53 5.95
692
+ 69.0 4.26 3.23 5.7
693
+ 69.1 4.68 3.26 5.51
694
+ 69.2 4.22 3.41 5.95
695
+ 69.3 3.43 3.44 5.67
696
+ 69.4 3.63 3.49 5.63
697
+ 69.5 3.99 4.06 6.03
698
+ 69.6 4.37 3.9 6.08
699
+ 69.7 4.05 3.91 6.16
700
+ 69.8 3.77 4.11 6.11
701
+ 69.9 4.36 3.25 6.11
702
+ 70.0 4.08 3.79 6.09
703
+ 70.1 3.78 4.1 5.86
704
+ 70.2 3.62 3.29 5.89
705
+ 70.3 3.75 3.27 5.78
706
+ 70.4 3.82 3.41 5.68
707
+ 70.5 3.44 3.22 5.62
708
+ 70.6 4.22 3.23 6.03
709
+ 70.7 4.06 3.4 5.38
710
+ 70.8 4.36 3.35 5.34
711
+ 70.9 4.23 3.43 5.67
712
+ 71.0 4.95 3.44 5.5
713
+ 71.1 4.45 3.26 5.77
714
+ 71.2 3.69 3.16 5.86
715
+ 71.3 3.88 3.04 6.09
716
+ 71.4 4.19 3.35 6.14
717
+ 71.5 3.95 3.43 5.83
718
+ 71.6 3.99 3.43 6.15
719
+ 71.7 3.37 3.92 5.99
720
+ 71.8 3.57 3.1 5.9
721
+ 71.9 3.85 3.34 6.19
722
+ 72.0 3.59 2.94 6.05
723
+ 72.1 3.99 3.54 6.17
724
+ 72.2 4.01 3.78 6.19
725
+ 72.3 4.19 3.95 6.04
726
+ 72.4 3.78 3.27 6.31
727
+ 72.5 4.07 3.13 5.92
728
+ 72.6 3.65 3.24 6.31
729
+ 72.7 3.92 3.81 6.1
730
+ 72.8 3.55 4.1 6.0
731
+ 72.9 3.33 3.63 5.88
732
+ 73.0 3.6 3.93 5.88
733
+ 73.1 3.6 3.82 5.84
734
+ 73.2 4.07 3.96 5.87
735
+ 73.3 4.1 3.58 6.04
736
+ 73.4 3.92 3.46 6.24
737
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738
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739
+ 73.7 3.83 3.67 6.34
740
+ 73.8 3.94 4.59 6.29
741
+ 73.9 4.06 4.86 6.12
742
+ 74.0 3.92 4.75 5.78
743
+ 74.1 4.23 4.39 6.06
744
+ 74.2 3.96 3.95 6.32
745
+ 74.3 4.25 3.78 6.01
746
+ 74.4 4.03 3.27 5.81
747
+ 74.5 4.41 3.98 5.82
748
+ 74.6 4.05 4.33 6.14
749
+ 74.7 3.66 3.78 6.1
750
+ 74.8 3.34 3.64 6.08
751
+ 74.9 3.04 3.73 6.24
752
+ 75.0 4.0 4.14 6.14
753
+ 75.1 4.02 4.7 6.27
754
+ 75.2 4.29 4.06 6.39
755
+ 75.3 4.01 3.7 6.14
756
+ 75.4 4.63 3.49 5.93
757
+ 75.5 4.07 4.05 6.26
758
+ 75.6 4.07 4.4 6.44
759
+ 75.7 4.09 5.1 6.58
760
+ 75.8 4.01 4.98 6.35
761
+ 75.9 3.96 4.38 6.35
762
+ 76.0 4.77 4.68 6.2
763
+ 76.1 4.38 4.63 5.9
764
+ 76.2 3.7 4.63 5.98
765
+ 76.3 3.7 4.83 6.08
766
+ 76.4 4.47 4.6 5.72
767
+ 76.5 3.77 4.54 6.09
768
+ 76.6 3.69 5.11 5.95
769
+ 76.7 3.35 4.68 5.62
770
+ 76.8 3.13 4.72 6.07
771
+ 76.9 3.48 4.15 6.29
772
+ 77.0 3.62 4.72 5.9
773
+ 77.1 3.65 4.51 6.15
774
+ 77.2 3.65 5.21 5.69
775
+ 77.3 4.15 5.28 5.94
776
+ 77.4 3.85 5.62 5.86
777
+ 77.5 3.8 5.28 5.89
778
+ 77.6 4.27 5.18 5.8
779
+ 77.7 4.01 4.71 6.33
780
+ 77.8 4.31 4.39 6.17
781
+ 77.9 3.79 4.35 6.13
782
+ 78.0 4.18 4.71 6.34
783
+ 78.1 3.11 4.9 5.98
784
+ 78.2 3.87 4.9 5.91
785
+ 78.3 4.09 4.61 6.2
786
+ 78.4 4.52 4.56 6.0
787
+ 78.5 3.77 3.77 6.09
788
+ 78.6 4.3 4.37 5.97
789
+ 78.7 3.94 4.5 5.76
790
+ 78.8 3.83 4.63 6.33
791
+ 78.9 4.28 4.73 5.55
792
+ 79.0 3.4 4.27 6.26
793
+ 79.1 4.31 4.34 5.81
794
+ 79.2 4.17 4.65 6.1
795
+ 79.3 4.6 5.23 5.81
796
+ 79.4 3.96 5.03 5.68
797
+ 79.5 4.37 5.3 5.86
798
+ 79.6 4.08 4.78 5.9
799
+ 79.7 4.39 5.07 5.87
800
+ 79.8 5.01 5.42 6.11
801
+ 79.9 4.57 4.99 6.08
802
+ 80.0 4.62 4.95 5.55
803
+ 80.1 4.07 4.14 5.83
804
+ 80.2 3.94 3.87 6.18
805
+ 80.3 3.68 3.75 6.08
806
+ 80.4 3.97 3.38 5.74
807
+ 80.5 3.59 4.15 5.93
808
+ 80.6 3.83 4.27 5.85
809
+ 80.7 4.86 4.1 6.0
810
+ 80.8 5.06 4.31 5.99
811
+ 80.9 5.13 3.85 6.01
812
+ 81.0 3.81 4.02 6.52
813
+ 81.1 4.67 3.57 6.04
814
+ 81.2 4.46 3.68 5.73
815
+ 81.3 4.68 3.77 5.81
816
+ 81.4 4.6 3.92 5.75
817
+ 81.5 4.9 3.82 5.73
818
+ 81.6 4.43 3.8 5.77
819
+ 81.7 4.53 3.93 5.8
820
+ 81.8 4.58 4.39 5.93
821
+ 81.9 4.0 4.43 5.68
822
+ 82.0 4.26 4.06 5.74
823
+ 82.1 4.01 4.11 5.82
824
+ 82.2 4.44 4.21 6.02
825
+ 82.3 4.17 3.91 5.74
826
+ 82.4 4.86 3.68 5.7
827
+ 82.5 4.06 3.52 5.79
828
+ 82.6 4.34 3.33 6.47
829
+ 82.7 4.32 3.53 6.04
830
+ 82.8 4.19 3.63 5.81
831
+ 82.9 4.3 4.05 5.88
832
+ 83.0 4.31 3.75 6.06
833
+ 83.1 4.56 3.97 5.61
834
+ 83.2 4.57 3.89 5.82
835
+ 83.3 4.02 3.3 5.63
836
+ 83.4 3.63 3.78 5.69
837
+ 83.5 4.36 4.0 5.84
838
+ 83.6 5.06 4.02 5.7
839
+ 83.7 4.87 3.93 5.61
840
+ 83.8 4.93 3.7 5.99
841
+ 83.9 5.3 2.93 6.11
842
+ 84.0 4.64 3.23 6.1
843
+ 84.1 3.8 3.42 5.59
844
+ 84.2 4.3 3.7 6.01
845
+ 84.3 4.15 3.68 5.97
846
+ 84.4 4.05 3.38 5.81
847
+ 84.5 4.08 3.99 6.05
848
+ 84.6 3.63 3.94 6.03
849
+ 84.7 4.65 3.71 6.08
850
+ 84.8 4.58 3.46 6.0
851
+ 84.9 4.53 3.61 5.94
852
+ 85.0 4.47 3.61 5.91
853
+ 85.1 3.89 3.51 5.76
854
+ 85.2 3.09 3.67 6.11
855
+ 85.3 4.36 3.1 5.88
856
+ 85.4 4.25 3.41 5.83
857
+ 85.5 4.3 3.3 5.48
858
+ 85.6 3.89 3.15 5.96
859
+ 85.7 4.58 3.03 5.9
860
+ 85.8 5.11 3.36 5.53
861
+ 85.9 4.96 2.96 5.52
862
+ 86.0 4.59 3.21 5.69
863
+ 86.1 4.51 3.27 5.92
864
+ 86.2 4.95 3.47 5.94
865
+ 86.3 4.24 3.49 5.91
866
+ 86.4 4.45 2.98 5.74
867
+ 86.5 4.02 3.49 5.61
868
+ 86.6 4.66 3.48 5.7
869
+ 86.7 5.31 3.36 5.83
870
+ 86.8 4.53 3.93 5.63
871
+ 86.9 5.42 3.32 5.63
872
+ 87.0 4.56 3.13 5.85
873
+ 87.1 4.8 3.55 5.6
874
+ 87.2 4.16 2.97 5.58
875
+ 87.3 4.71 3.93 5.83
876
+ 87.4 4.94 3.5 5.47
877
+ 87.5 5.6 3.53 5.47
878
+ 87.6 5.36 3.96 5.26
879
+ 87.7 5.33 3.94 5.65
880
+ 87.8 5.46 3.42 5.56
881
+ 87.9 5.54 3.19 5.31
882
+ 88.0 4.93 3.36 5.41
883
+ 88.1 4.75 3.22 5.51
884
+ 88.2 5.06 3.66 5.46
885
+ 88.3 4.99 3.42 5.77
886
+ 88.4 5.55 2.97 5.54
887
+ 88.5 4.8 3.72 5.39
888
+ 88.6 5.09 4.03 5.28
889
+ 88.7 4.94 3.29 5.48
890
+ 88.8 5.22 3.46 5.33
891
+ 88.9 5.34 3.31 5.48
892
+ 89.0 6.12 3.4 5.64
893
+ 89.1 5.31 3.88 5.36
894
+ 89.2 5.77 3.71 5.94
895
+ 89.3 5.23 4.2 5.71
896
+ 89.4 4.76 4.09 5.34
897
+ 89.5 4.91 4.26 5.56
898
+ 89.6 5.12 3.85 5.37
899
+ 89.7 5.1 3.8 5.46
900
+ 89.8 5.3 3.3 5.5
901
+ 89.9 5.67 3.08 5.37
902
+ 90.0 4.71 3.7 5.58
903
+ 90.1 4.17 4.09 5.52
904
+ 90.2 4.75 4.17 5.49
905
+ 90.3 5.16 3.7 5.54
906
+ 90.4 4.68 3.32 5.77
907
+ 90.5 4.82 3.71 5.73
908
+ 90.6 5.34 3.75 5.62
909
+ 90.7 5.17 3.39 5.55
910
+ 90.8 5.08 3.52 5.54
911
+ 90.9 5.61 3.86 5.33
912
+ 91.0 5.33 3.65 5.63
913
+ 91.1 5.0 3.71 5.81
914
+ 91.2 5.14 4.26 5.76
915
+ 91.3 5.07 3.94 5.52
916
+ 91.4 5.03 4.29 5.86
917
+ 91.5 4.18 3.55 5.64
918
+ 91.6 4.84 3.17 5.97
919
+ 91.7 4.6 3.63 6.28
920
+ 91.8 4.88 3.66 5.83
921
+ 91.9 4.61 3.39 5.77
922
+ 92.0 4.96 3.47 5.97
923
+ 92.1 4.94 3.62 5.53
924
+ 92.2 5.8 3.66 5.72
925
+ 92.3 4.83 3.91 5.69
926
+ 92.4 4.03 3.98 5.92
927
+ 92.5 4.38 4.17 5.86
928
+ 92.6 4.38 3.67 6.0
929
+ 92.7 4.27 4.24 5.9
930
+ 92.8 4.69 3.81 5.72
931
+ 92.9 4.42 3.99 5.91
932
+ 93.0 4.43 3.75 5.81
933
+ 93.1 3.85 3.38 6.1
934
+ 93.2 4.3 3.84 5.64
935
+ 93.3 4.32 3.4 5.95
936
+ 93.4 4.75 4.13 5.9
937
+ 93.5 5.07 3.89 6.06
938
+ 93.6 4.72 4.24 6.06
939
+ 93.7 4.68 3.99 5.77
940
+ 93.8 5.2 3.48 5.73
941
+ 93.9 5.01 3.92 6.29
942
+ 94.0 4.66 4.34 5.86
943
+ 94.1 4.85 4.49 5.88
944
+ 94.2 4.6 4.28 5.43
945
+ 94.3 4.63 4.69 5.21
946
+ 94.4 4.76 4.65 5.34
947
+ 94.5 4.78 4.63 5.64
948
+ 94.6 4.77 4.76 5.16
949
+ 94.7 5.08 4.56 5.55
950
+ 94.8 5.0 4.7 5.68
951
+ 94.9 5.48 5.39 5.43
952
+ 95.0 5.09 4.88 5.78
953
+ 95.1 5.37 4.73 5.66
954
+ 95.2 4.96 4.17 5.53
955
+ 95.3 4.52 4.97 5.7
956
+ 95.4 5.23 4.53 5.26
957
+ 95.5 5.24 5.55 5.49
958
+ 95.6 5.74 5.08 5.34
959
+ 95.7 4.53 5.04 5.36
960
+ 95.8 4.68 4.71 5.79
961
+ 95.9 5.13 4.94 5.69
962
+ 96.0 5.39 4.18 6.15
963
+ 96.1 5.42 4.2 5.62
964
+ 96.2 4.6 4.27 5.7
965
+ 96.3 4.83 4.47 5.72
966
+ 96.4 4.52 4.34 5.31
967
+ 96.5 5.2 3.71 5.38
968
+ 96.6 5.14 3.91 5.51
969
+ 96.7 5.51 3.85 5.26
970
+ 96.8 5.03 3.92 5.37
971
+ 96.9 4.87 4.35 5.51
972
+ 97.0 4.9 4.21 5.54
973
+ 97.1 3.99 4.5 5.42
974
+ 97.2 4.34 4.69 5.59
975
+ 97.3 5.2 4.75 5.86
976
+ 97.4 4.77 4.25 5.99
977
+ 97.5 5.25 3.95 6.19
978
+ 97.6 5.64 4.18 6.13
979
+ 97.7 4.84 4.33 6.12
980
+ 97.8 4.41 4.54 6.28
981
+ 97.9 4.25 4.48 6.03
982
+ 98.0 4.93 4.36 6.35
983
+ 98.1 3.89 4.1 5.94
984
+ 98.2 4.78 4.09 5.89
985
+ 98.3 4.38 4.32 5.67
986
+ 98.4 4.53 3.93 5.82
987
+ 98.5 4.41 3.95 5.96
988
+ 98.6 4.19 4.02 5.87
989
+ 98.7 4.82 4.16 6.45
990
+ 98.8 5.02 4.75 6.66
991
+ 98.9 4.23 3.98 6.31
992
+ 99.0 4.86 4.8 6.46
993
+ 99.1 4.27 4.6 6.92
994
+ 99.2 4.26 4.86 6.32
995
+ 99.3 5.02 4.84 6.59
996
+ 99.4 5.17 4.87 6.62
997
+ 99.5 4.49 4.94 6.38
998
+ 99.6 3.73 4.49 6.63
999
+ 99.7 4.58 4.02 6.16
1000
+ 99.8 5.06 3.69 6.75
1001
+ 99.9 4.72 3.87 6.31
1002
+ 100.0 4.66 4.21 6.7
atlas_1000_analysis/1pcf_C/1pcf_C_RMSF.tsv ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ A 3.32 3.97 3.47
3
+ M 1.96 2.57 2.0
4
+ F 1.9 2.44 1.94
5
+ Q 1.8 2.38 1.92
6
+ I 2.06 2.68 2.41
7
+ G 2.31 3.2 3.14
8
+ K 2.31 3.27 3.31
9
+ M 1.6 2.32 2.26
10
+ R 1.37 1.77 1.9
11
+ Y 1.06 1.51 1.29
12
+ V 1.04 1.4 1.33
13
+ S 0.95 1.5 1.25
14
+ V 1.08 1.53 1.64
15
+ R 1.46 1.92 2.36
16
+ D 1.75 2.06 2.65
17
+ F 2.26 2.52 3.27
18
+ K 2.81 2.72 3.92
19
+ G 2.47 2.4 3.48
20
+ K 1.38 1.86 2.19
21
+ V 1.02 1.44 1.58
22
+ L 0.73 1.11 1.13
23
+ I 0.73 1.02 0.85
24
+ D 0.8 1.1 1.12
25
+ I 1.02 1.2 1.46
26
+ R 1.04 1.57 1.64
27
+ E 1.14 1.48 2.0
28
+ Y 0.83 1.27 1.66
29
+ W 1.04 2.1 2.17
30
+ M 1.59 2.82 2.1
31
+ D 2.07 3.52 2.58
32
+ P 3.05 4.89 3.37
33
+ E 3.21 5.08 3.28
34
+ G 2.76 4.84 3.42
35
+ E 2.3 3.95 2.67
36
+ M 1.49 2.56 1.91
37
+ K 1.37 2.32 2.55
38
+ P 1.33 2.1 2.81
39
+ G 1.54 2.23 3.18
40
+ R 2.14 2.99 3.98
41
+ K 2.61 2.2 3.34
42
+ G 1.88 1.72 2.37
43
+ I 1.53 1.42 2.19
44
+ S 1.0 1.14 1.59
45
+ L 1.0 1.02 1.42
46
+ N 1.46 1.09 1.6
47
+ P 1.41 1.26 1.65
48
+ E 1.46 1.54 2.06
49
+ Q 1.22 1.25 1.98
50
+ W 0.91 0.96 1.71
51
+ S 1.14 1.29 2.11
52
+ Q 1.21 1.45 2.4
53
+ L 0.96 1.24 2.16
54
+ K 0.92 1.17 2.0
55
+ E 1.06 1.5 2.61
56
+ Q 1.04 1.7 2.62
57
+ I 1.0 1.71 2.17
58
+ S 1.08 1.72 2.13
59
+ D 1.17 2.12 3.98
60
+ I 1.39 2.51 3.14
61
+ D 1.58 2.6 2.92
62
+ D 1.67 2.74 4.45
63
+ A 1.91 3.19 4.18
64
+ V 2.42 4.65 4.16
65
+ R 2.71 4.24 6.54
66
+ K 3.7 4.91 7.86
67
+ L 5.11 6.51 10.63
atlas_1000_analysis/1pcf_C/1pcf_C_contacts.tsv ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq nb_chain nb_ligand nb_ion nb_nucleotide name_chain name_ligand name_ion name_nucleotide
2
+ A 2 0 0 0 D:ALA,123;D:LEU,127 - - -
3
+ M 0 0 0 0 - - - -
4
+ F 2 0 0 0 D:GLN,116;D:ILE,120 - - -
5
+ Q 1 0 0 0 D:GLN,116 - - -
6
+ I 4 0 0 0 D:GLN,109;D:GLN,112;D:LEU,113;D:GLN,116 - - -
7
+ G 2 0 0 0 D:GLN,109;D:GLN,112 - - -
8
+ K 0 0 0 0 - - - -
9
+ M 0 0 0 0 - - - -
10
+ R 1 0 0 0 D:ILE,103 - - -
11
+ Y 0 0 0 0 - - - -
12
+ V 2 0 0 0 D:LEU,113;D:ILE,120 - - -
13
+ S 0 0 0 0 - - - -
14
+ V 3 0 0 0 D:ALA,123;D:VAL,124;D:LEU,127 - - -
15
+ R 1 0 0 0 D:LEU,127 - - -
16
+ D 1 0 0 0 D:LEU,127 - - -
17
+ F 0 0 0 0 - - - -
18
+ K 0 0 0 0 - - - -
19
+ G 0 0 0 0 - - - -
20
+ K 0 0 0 0 - - - -
21
+ V 2 0 0 0 D:VAL,124;D:LEU,127 - - -
22
+ L 0 0 0 0 - - - -
23
+ I 1 0 0 0 D:VAL,124 - - -
24
+ D 0 0 0 0 - - - -
25
+ I 1 0 0 0 D:ILE,103 - - -
26
+ R 1 0 0 0 D:ILE,103 - - -
27
+ E 1 0 0 0 D:ILE,103 - - -
28
+ Y 0 0 0 0 - - - -
29
+ W 0 0 0 0 - - - -
30
+ M 0 0 0 0 - - - -
31
+ D 0 0 0 0 - - - -
32
+ P 0 0 0 0 - - - -
33
+ E 0 0 0 0 - - - -
34
+ G 0 0 0 0 - - - -
35
+ E 0 0 0 0 - - - -
36
+ M 0 0 0 0 - - - -
37
+ K 0 0 0 0 - - - -
38
+ P 0 0 0 0 - - - -
39
+ G 0 0 0 0 - - - -
40
+ R 0 0 0 0 - - - -
41
+ K 3 0 0 0 D:ARG,100;D:GLY,102;D:ILE,103 - - -
42
+ G 3 0 0 0 D:LYS,101;D:GLY,102;D:ILE,103 - - -
43
+ I 5 0 0 0 D:ILE,85;D:GLU,87;D:LYS,101;D:GLY,102;D:ILE,103 - - -
44
+ S 0 0 0 0 - - - -
45
+ L 0 0 0 0 - - - -
46
+ N 0 0 0 0 - - - -
47
+ P 1 0 0 0 D:VAL,124 - - -
48
+ E 0 0 0 0 - - - -
49
+ Q 2 0 0 0 D:ILE,66;D:GLY,67 - - -
50
+ W 0 0 0 0 - - - -
51
+ S 1 0 0 0 F:GLU,108 - - -
52
+ Q 2 0 0 0 D:GLN,65;D:ILE,66 - - -
53
+ L 2 0 0 0 D:ILE,66;D:VAL,72 - - -
54
+ K 2 0 0 0 D:ILE,117;F:GLU,108 - - -
55
+ E 1 0 0 0 F:GLU,108 - - -
56
+ Q 1 0 0 0 D:PHE,64 - - -
57
+ I 2 0 0 0 D:TRP,110;D:LYS,114 - - -
58
+ S 0 0 0 0 - - - -
59
+ D 1 0 0 0 D:PHE,64 - - -
60
+ I 3 0 0 0 D:PHE,64;D:VAL,74;D:TRP,110 - - -
61
+ D 2 0 0 0 D:TRP,110;D:LYS,114 - - -
62
+ D 0 0 0 0 - - - -
63
+ A 3 0 0 0 D:ALA,62;D:PHE,64;D:VAL,74 - - -
64
+ V 2 0 0 0 D:VAL,74;D:VAL,81 - - -
65
+ R 0 0 0 0 - - - -
66
+ K 0 0 0 0 - - - -
67
+ L 2 0 0 0 D:ASP,76;D:VAL,81 - - -
atlas_1000_analysis/1pcf_C/1pcf_C_corresp.tsv ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ UnP_seq PDB_seq PDB_num CIF_num UnP_num gap hetatm corrected no_fullbb no_ca
2
+ A A 62 1 1 0 0 0 0 0
3
+ M M 63 2 2 0 0 0 0 0
4
+ F F 64 3 3 0 0 0 0 0
5
+ Q Q 65 4 4 0 0 0 0 0
6
+ I I 66 5 5 0 0 0 0 0
7
+ G G 67 6 6 0 0 0 0 0
8
+ K K 68 7 7 0 0 0 0 0
9
+ M M 69 8 8 0 0 0 0 0
10
+ R R 70 9 9 0 0 0 0 0
11
+ Y Y 71 10 10 0 0 0 0 0
12
+ V V 72 11 11 0 0 0 0 0
13
+ S S 73 12 12 0 0 0 0 0
14
+ V V 74 13 13 0 0 0 0 0
15
+ R R 75 14 14 0 0 0 0 0
16
+ D D 76 15 15 0 0 0 0 0
17
+ F F 77 16 16 0 0 0 0 0
18
+ K K 78 17 17 0 0 0 0 0
19
+ G G 79 18 18 0 0 0 0 0
20
+ K K 80 19 19 0 0 0 0 0
21
+ V V 81 20 20 0 0 0 0 0
22
+ L L 82 21 21 0 0 0 0 0
23
+ I I 83 22 22 0 0 0 0 0
24
+ D D 84 23 23 0 0 0 0 0
25
+ I I 85 24 24 0 0 0 0 0
26
+ R R 86 25 25 0 0 0 0 0
27
+ E E 87 26 26 0 0 0 0 0
28
+ Y Y 88 27 27 0 0 0 0 0
29
+ W W 89 28 28 0 0 0 0 0
30
+ M M 90 29 29 0 0 0 0 0
31
+ D D 91 30 30 0 0 0 0 0
32
+ P P 92 31 31 0 0 0 0 0
33
+ E E 93 32 32 0 0 0 0 0
34
+ G G 94 33 33 0 0 0 0 0
35
+ E E 95 34 34 0 0 0 0 0
36
+ M M 96 35 35 0 0 0 0 0
37
+ K K 97 36 36 0 0 0 0 0
38
+ P P 98 37 37 0 0 0 0 0
39
+ G G 99 38 38 0 0 0 0 0
40
+ R R 100 39 39 0 0 0 0 0
41
+ K K 101 40 40 0 0 0 0 0
42
+ G G 102 41 41 0 0 0 0 0
43
+ I I 103 42 42 0 0 0 0 0
44
+ S S 104 43 43 0 0 0 0 0
45
+ L L 105 44 44 0 0 0 0 0
46
+ N N 106 45 45 0 0 0 0 0
47
+ P P 107 46 46 0 0 0 0 0
48
+ E E 108 47 47 0 0 0 0 0
49
+ Q Q 109 48 48 0 0 0 0 0
50
+ W W 110 49 49 0 0 0 0 0
51
+ S S 111 50 50 0 0 0 0 0
52
+ Q Q 112 51 51 0 0 0 0 0
53
+ L L 113 52 52 0 0 0 0 0
54
+ K K 114 53 53 0 0 0 0 0
55
+ E E 115 54 54 0 0 0 0 0
56
+ Q Q 116 55 55 0 0 0 0 0
57
+ I I 117 56 56 0 0 0 0 0
58
+ S S 118 57 57 0 0 0 0 0
59
+ D D 119 58 58 0 0 0 0 0
60
+ I I 120 59 59 0 0 0 0 0
61
+ D D 121 60 60 0 0 0 0 0
62
+ D D 122 61 61 0 0 0 0 0
63
+ A A 123 62 62 0 0 0 0 0
64
+ V V 124 63 63 0 0 0 0 0
65
+ R R 125 64 64 0 0 0 0 0
66
+ K K 126 65 65 0 0 0 0 0
67
+ L L 127 66 66 0 0 0 0 0
atlas_1000_analysis/1pcf_C/1pcf_C_gyrate.tsv ADDED
@@ -0,0 +1,1001 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ time gyr_R1 gyr_R2 gyr_R3
2
+ 0.1 14.58 14.87 14.56
3
+ 0.2 14.72 14.22 14.1
4
+ 0.3 13.99 14.24 14.31
5
+ 0.4 14.15 14.05 14.68
6
+ 0.5 14.11 13.82 14.11
7
+ 0.6 14.41 13.89 14.1
8
+ 0.7 14.1 13.66 14.28
9
+ 0.8 14.3 13.92 14.47
10
+ 0.9 14.56 14.35 14.63
11
+ 1.0 14.24 14.15 15.01
12
+ 1.1 14.31 14.45 14.69
13
+ 1.2 13.85 15.36 14.27
14
+ 1.3 14.07 14.84 14.65
15
+ 1.4 14.15 15.19 14.41
16
+ 1.5 14.15 13.98 14.29
17
+ 1.6 13.93 13.82 14.72
18
+ 1.7 14.42 14.17 14.07
19
+ 1.8 14.6 13.84 14.55
20
+ 1.9 15.05 13.87 13.96
21
+ 2.0 14.36 13.73 14.06
22
+ 2.1 13.93 13.87 14.15
23
+ 2.2 13.83 13.97 14.04
24
+ 2.3 13.86 14.03 13.91
25
+ 2.4 14.38 14.33 13.99
26
+ 2.5 14.19 14.11 14.25
27
+ 2.6 14.17 14.04 14.19
28
+ 2.7 13.77 13.98 14.34
29
+ 2.8 13.73 13.93 14.42
30
+ 2.9 13.95 14.06 14.4
31
+ 3.0 13.62 13.97 14.22
32
+ 3.1 13.73 14.47 14.3
33
+ 3.2 14.4 14.05 14.22
34
+ 3.3 14.44 14.24 14.41
35
+ 3.4 13.76 14.08 14.04
36
+ 3.5 13.88 14.26 14.11
37
+ 3.6 13.71 14.14 13.79
38
+ 3.7 13.73 14.07 14.17
39
+ 3.8 13.58 14.11 14.04
40
+ 3.9 13.74 14.0 14.44
41
+ 4.0 13.84 13.93 14.49
42
+ 4.1 14.12 14.21 14.26
43
+ 4.2 14.44 14.25 14.04
44
+ 4.3 14.15 14.02 14.01
45
+ 4.4 14.01 14.15 14.3
46
+ 4.5 13.97 14.26 14.38
47
+ 4.6 14.16 14.21 14.2
48
+ 4.7 14.22 14.07 14.15
49
+ 4.8 14.24 13.96 14.25
50
+ 4.9 14.41 14.12 14.09
51
+ 5.0 14.5 14.54 14.26
52
+ 5.1 13.93 14.48 14.18
53
+ 5.2 14.19 14.35 14.2
54
+ 5.3 14.5 13.91 14.15
55
+ 5.4 13.83 13.97 14.27
56
+ 5.5 13.92 14.25 13.9
57
+ 5.6 14.2 14.27 14.06
58
+ 5.7 13.73 14.41 14.44
59
+ 5.8 13.91 14.36 14.0
60
+ 5.9 13.8 14.28 14.51
61
+ 6.0 13.91 14.02 14.22
62
+ 6.1 13.73 14.26 14.31
63
+ 6.2 14.18 13.98 13.82
64
+ 6.3 14.07 14.31 14.01
65
+ 6.4 14.23 14.09 13.95
66
+ 6.5 14.32 13.99 13.69
67
+ 6.6 14.85 14.1 13.39
68
+ 6.7 14.17 14.05 13.56
69
+ 6.8 14.43 13.89 13.58
70
+ 6.9 14.56 14.11 13.73
71
+ 7.0 13.99 14.44 13.95
72
+ 7.1 13.89 14.12 13.98
73
+ 7.2 13.89 14.43 14.37
74
+ 7.3 13.74 14.3 14.11
75
+ 7.4 15.0 14.14 14.27
76
+ 7.5 14.37 14.09 13.65
77
+ 7.6 14.87 14.1 13.79
78
+ 7.7 14.7 14.12 13.73
79
+ 7.8 14.7 14.15 13.84
80
+ 7.9 14.71 14.06 13.57
81
+ 8.0 14.09 13.88 13.41
82
+ 8.1 14.19 14.23 13.6
83
+ 8.2 14.01 14.02 13.29
84
+ 8.3 14.06 14.13 13.35
85
+ 8.4 13.84 14.04 13.32
86
+ 8.5 13.95 14.39 13.39
87
+ 8.6 13.66 14.11 13.46
88
+ 8.7 13.94 14.43 13.33
89
+ 8.8 13.86 14.19 13.34
90
+ 8.9 14.04 14.11 13.33
91
+ 9.0 13.76 14.0 13.39
92
+ 9.1 13.71 13.81 13.52
93
+ 9.2 14.07 13.88 13.78
94
+ 9.3 13.98 14.1 13.55
95
+ 9.4 14.16 14.05 13.56
96
+ 9.5 14.49 14.23 13.5
97
+ 9.6 14.82 14.1 13.4
98
+ 9.7 14.81 14.16 13.43
99
+ 9.8 13.97 14.13 13.57
100
+ 9.9 13.92 14.05 13.43
101
+ 10.0 14.1 14.21 13.42
102
+ 10.1 14.11 14.17 13.62
103
+ 10.2 14.17 14.09 13.52
104
+ 10.3 14.19 14.14 13.37
105
+ 10.4 14.04 14.16 13.22
106
+ 10.5 14.15 14.27 13.53
107
+ 10.6 14.03 14.28 13.63
108
+ 10.7 14.32 14.29 13.45
109
+ 10.8 14.31 14.28 13.54
110
+ 10.9 14.35 14.15 13.56
111
+ 11.0 14.28 14.08 13.63
112
+ 11.1 14.53 14.15 13.54
113
+ 11.2 14.68 13.89 13.78
114
+ 11.3 14.53 14.17 13.61
115
+ 11.4 14.67 13.99 13.58
116
+ 11.5 14.35 14.09 13.61
117
+ 11.6 14.07 14.12 13.49
118
+ 11.7 14.23 13.88 13.56
119
+ 11.8 14.34 13.55 13.46
120
+ 11.9 14.6 13.89 13.44
121
+ 12.0 14.53 13.58 13.62
122
+ 12.1 14.43 13.97 13.43
123
+ 12.2 14.13 13.77 13.59
124
+ 12.3 14.37 13.77 13.55
125
+ 12.4 14.41 13.65 13.38
126
+ 12.5 14.84 13.57 13.46
127
+ 12.6 14.56 13.95 13.32
128
+ 12.7 14.62 13.9 13.27
129
+ 12.8 14.6 13.98 13.17
130
+ 12.9 14.37 14.03 13.29
131
+ 13.0 14.34 14.59 13.46
132
+ 13.1 14.54 14.71 13.42
133
+ 13.2 14.69 14.76 13.33
134
+ 13.3 14.53 14.57 13.3
135
+ 13.4 14.47 15.02 13.24
136
+ 13.5 14.47 15.38 13.29
137
+ 13.6 14.45 16.0 13.24
138
+ 13.7 14.42 15.66 13.43
139
+ 13.8 14.2 14.8 13.5
140
+ 13.9 14.51 14.68 13.4
141
+ 14.0 14.13 14.72 13.29
142
+ 14.1 13.99 14.83 13.28
143
+ 14.2 14.09 14.96 13.32
144
+ 14.3 14.09 15.01 13.47
145
+ 14.4 14.23 15.96 13.48
146
+ 14.5 14.27 15.36 13.5
147
+ 14.6 14.32 15.19 13.43
148
+ 14.7 14.38 15.18 13.69
149
+ 14.8 14.48 15.11 13.49
150
+ 14.9 14.22 15.43 13.62
151
+ 15.0 14.42 15.25 13.32
152
+ 15.1 14.35 14.81 13.46
153
+ 15.2 14.29 15.35 13.59
154
+ 15.3 14.22 15.49 13.5
155
+ 15.4 14.4 15.69 13.53
156
+ 15.5 14.46 15.6 13.57
157
+ 15.6 14.32 15.59 13.57
158
+ 15.7 14.26 15.05 13.44
159
+ 15.8 14.19 14.79 13.4
160
+ 15.9 14.18 14.63 13.52
161
+ 16.0 14.16 14.98 13.44
162
+ 16.1 14.49 14.77 13.61
163
+ 16.2 14.21 14.31 13.32
164
+ 16.3 14.36 14.82 13.54
165
+ 16.4 14.42 14.64 13.65
166
+ 16.5 14.2 14.84 13.6
167
+ 16.6 14.16 15.09 13.38
168
+ 16.7 14.41 14.55 13.76
169
+ 16.8 14.14 14.22 13.64
170
+ 16.9 14.12 14.38 13.81
171
+ 17.0 13.92 13.99 13.63
172
+ 17.1 14.01 14.24 13.51
173
+ 17.2 13.9 14.38 13.47
174
+ 17.3 14.36 14.73 13.37
175
+ 17.4 14.16 14.34 13.38
176
+ 17.5 14.21 14.51 13.43
177
+ 17.6 14.08 14.43 13.8
178
+ 17.7 14.03 14.39 13.66
179
+ 17.8 14.0 14.64 13.55
180
+ 17.9 14.19 14.11 13.59
181
+ 18.0 14.16 14.3 13.6
182
+ 18.1 14.13 14.33 13.34
183
+ 18.2 14.16 14.66 13.28
184
+ 18.3 14.14 14.5 13.64
185
+ 18.4 14.16 14.41 13.56
186
+ 18.5 13.95 14.31 13.55
187
+ 18.6 13.99 14.38 13.42
188
+ 18.7 13.99 14.21 13.49
189
+ 18.8 13.89 14.39 13.35
190
+ 18.9 13.93 14.49 13.64
191
+ 19.0 13.97 14.54 13.47
192
+ 19.1 13.82 14.67 13.42
193
+ 19.2 14.17 14.71 13.31
194
+ 19.3 14.22 14.32 13.4
195
+ 19.4 14.29 14.43 13.32
196
+ 19.5 14.42 14.42 13.56
197
+ 19.6 14.04 14.54 13.48
198
+ 19.7 13.92 14.52 13.29
199
+ 19.8 14.17 14.43 13.46
200
+ 19.9 13.88 14.54 13.46
201
+ 20.0 13.84 14.43 13.33
202
+ 20.1 14.08 14.37 13.53
203
+ 20.2 14.47 15.0 13.17
204
+ 20.3 14.35 14.64 13.32
205
+ 20.4 14.57 14.56 13.29
206
+ 20.5 14.37 14.68 13.23
207
+ 20.6 14.23 14.55 13.55
208
+ 20.7 14.18 14.87 13.61
209
+ 20.8 14.25 14.67 13.26
210
+ 20.9 14.09 14.63 13.36
211
+ 21.0 14.32 14.79 13.38
212
+ 21.1 14.39 14.96 13.32
213
+ 21.2 14.29 14.58 13.41
214
+ 21.3 14.31 14.7 13.78
215
+ 21.4 14.32 14.75 13.53
216
+ 21.5 14.34 14.27 13.69
217
+ 21.6 13.96 14.14 13.59
218
+ 21.7 14.1 14.2 13.65
219
+ 21.8 14.95 14.23 13.65
220
+ 21.9 14.72 14.45 13.79
221
+ 22.0 14.7 14.74 13.86
222
+ 22.1 15.01 14.62 13.82
223
+ 22.2 14.99 14.24 13.89
224
+ 22.3 14.98 14.63 13.88
225
+ 22.4 14.78 14.6 13.86
226
+ 22.5 14.66 14.59 13.66
227
+ 22.6 14.45 13.85 13.57
228
+ 22.7 14.6 14.32 13.61
229
+ 22.8 14.35 14.18 13.64
230
+ 22.9 14.84 14.52 14.0
231
+ 23.0 14.37 14.25 14.04
232
+ 23.1 14.46 14.6 14.03
233
+ 23.2 14.32 14.31 14.31
234
+ 23.3 14.41 14.91 14.07
235
+ 23.4 14.73 14.38 14.37
236
+ 23.5 14.92 14.55 14.38
237
+ 23.6 14.08 14.25 14.23
238
+ 23.7 14.21 14.47 14.27
239
+ 23.8 14.38 14.18 14.26
240
+ 23.9 14.07 14.39 14.05
241
+ 24.0 13.68 14.39 13.77
242
+ 24.1 13.86 14.77 14.32
243
+ 24.2 13.66 14.76 14.06
244
+ 24.3 13.97 14.52 13.87
245
+ 24.4 13.77 14.4 14.06
246
+ 24.5 14.03 14.41 14.17
247
+ 24.6 14.29 14.52 13.94
248
+ 24.7 14.42 14.48 13.92
249
+ 24.8 14.52 14.42 13.84
250
+ 24.9 14.4 14.55 14.13
251
+ 25.0 14.17 14.83 14.1
252
+ 25.1 14.06 14.82 14.13
253
+ 25.2 14.23 14.74 13.91
254
+ 25.3 14.14 14.42 14.0
255
+ 25.4 14.53 14.41 13.84
256
+ 25.5 14.28 14.32 14.19
257
+ 25.6 14.28 14.49 14.09
258
+ 25.7 14.2 14.58 13.89
259
+ 25.8 14.55 14.45 13.89
260
+ 25.9 14.06 14.53 13.86
261
+ 26.0 14.1 14.33 13.77
262
+ 26.1 14.36 14.46 13.66
263
+ 26.2 14.38 14.48 13.78
264
+ 26.3 14.05 14.33 14.18
265
+ 26.4 14.16 14.54 14.15
266
+ 26.5 14.44 14.43 13.89
267
+ 26.6 14.24 14.47 14.18
268
+ 26.7 14.32 14.41 14.0
269
+ 26.8 14.19 14.62 13.86
270
+ 26.9 13.86 14.46 13.97
271
+ 27.0 14.21 14.6 14.0
272
+ 27.1 14.27 14.55 14.13
273
+ 27.2 14.25 14.49 14.21
274
+ 27.3 14.12 14.76 14.16
275
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276
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atlas_1000_analysis/1pcf_C/1pcf_C_pLDDT.tsv ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq pLDDT
2
+ A 92.89
3
+ M 96.57
4
+ F 98.15
5
+ Q 98.01
6
+ I 98.24
7
+ G 96.69
8
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9
+ M 96.94
10
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11
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17
+ F 93.72
18
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+ G 96.53
20
+ K 96.82
21
+ V 98.04
22
+ L 98.34
23
+ I 98.68
24
+ D 98.35
25
+ I 98.65
26
+ R 98.49
27
+ E 98.38
28
+ Y 98.12
29
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30
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31
+ D 96.53
32
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33
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34
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35
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36
+ M 95.31
37
+ K 96.65
38
+ P 97.05
39
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40
+ R 97.1
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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61
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62
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63
+ A 98.67
64
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65
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67
+ L 93.25
atlas_1000_analysis/1pcf_C/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/1pcf_C/extract.done ADDED
@@ -0,0 +1 @@
 
 
1
+ ok
atlas_1000_analysis/1qau_A/1qau_A.pdb ADDED
The diff for this file is too large to render. See raw diff
 
atlas_1000_analysis/1qau_A/1qau_A_Bfactor.tsv ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Bfactor
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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21
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31
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33
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34
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36
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37
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53
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56
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57
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58
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59
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61
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62
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63
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64
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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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83
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89
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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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98
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99
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100
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107
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109
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111
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112
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113
+ 23.0
atlas_1000_analysis/1qau_A/1qau_A_Neq.tsv ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq Neq_R1 Neq_R2 Neq_R3
2
+ N 1.0 1.0 1.0
3
+ V 1.0 1.0 1.0
4
+ I 1.233 1.998 1.09
5
+ S 1.0 1.001 1.0
6
+ V 1.001 1.0 1.0
7
+ R 1.002 1.005 1.003
8
+ L 1.0 1.0 1.0
9
+ F 1.003 1.006 1.001
10
+ K 1.0 1.0 1.0
11
+ R 1.0 1.0 1.0
12
+ K 1.489 1.577 1.52
13
+ V 1.281 1.424 1.264
14
+ G 1.001 1.01 1.004
15
+ G 1.539 1.632 1.631
16
+ L 1.0 1.0 1.0
17
+ G 1.008 1.004 1.007
18
+ F 1.0 1.0 1.0
19
+ L 1.092 1.063 1.095
20
+ V 1.0 1.0 1.0
21
+ K 1.0 1.0 1.0
22
+ E 1.002 1.0 1.001
23
+ R 1.975 1.673 1.919
24
+ V 2.198 1.843 2.093
25
+ S 3.862 3.436 3.582
26
+ K 2.601 1.924 2.415
27
+ P 1.001 1.001 1.006
28
+ P 1.0 1.0 1.001
29
+ V 1.004 1.006 1.003
30
+ I 1.0 1.0 1.002
31
+ I 2.379 2.52 1.455
32
+ S 2.433 2.597 1.479
33
+ D 2.034 2.057 1.616
34
+ L 2.383 2.546 1.474
35
+ I 1.0 1.0 1.0
36
+ R 1.0 1.011 1.0
37
+ G 1.0 1.012 1.0
38
+ G 1.524 1.519 1.466
39
+ A 1.264 1.252 1.209
40
+ A 1.0 1.0 1.0
41
+ E 1.0 1.003 1.003
42
+ Q 1.0 1.0 1.0
43
+ S 1.0 1.0 1.0
44
+ G 1.999 1.942 1.52
45
+ L 1.007 1.005 1.001
46
+ I 1.014 1.03 1.005
47
+ Q 2.336 2.496 2.003
48
+ A 1.008 1.003 1.004
49
+ G 1.008 1.004 1.006
50
+ D 1.006 1.003 1.002
51
+ I 1.0 1.0 1.0
52
+ I 1.0 1.0 1.0
53
+ L 1.0 1.0 1.0
54
+ A 1.207 1.289 1.2
55
+ V 1.98 1.886 1.99
56
+ N 1.0 1.0 1.0
57
+ D 2.962 2.845 2.912
58
+ R 1.119 1.144 1.08
59
+ P 1.446 1.345 1.411
60
+ L 1.001 1.0 1.004
61
+ V 1.002 1.001 1.004
62
+ D 3.654 3.392 3.358
63
+ L 1.023 1.017 1.016
64
+ S 1.0 1.0 1.0
65
+ Y 1.0 1.0 1.0
66
+ D 1.0 1.0 1.0
67
+ S 1.0 1.0 1.0
68
+ A 1.0 1.0 1.0
69
+ L 1.0 1.0 1.0
70
+ E 1.0 1.0 1.0
71
+ V 1.0 1.0 1.0
72
+ L 1.0 1.004 1.0
73
+ R 1.002 1.012 1.002
74
+ G 1.604 1.632 1.643
75
+ I 1.749 1.703 1.66
76
+ A 1.274 1.382 1.361
77
+ S 1.0 1.0 1.0
78
+ E 1.0 1.0 1.0
79
+ T 1.003 1.002 1.006
80
+ H 1.601 1.632 1.736
81
+ V 1.0 1.0 1.0
82
+ V 1.003 1.004 1.0
83
+ L 1.0 1.0 1.0
84
+ I 1.0 1.0 1.0
85
+ L 1.0 1.0 1.0
86
+ R 1.0 1.025 1.0
87
+ G 1.0 1.014 1.0
88
+ P 1.001 1.495 1.0
89
+ E 1.011 1.511 1.0
90
+ G 1.11 1.685 1.004
91
+ F 1.051 1.546 1.0
92
+ T 1.129 1.049 1.015
93
+ T 1.0 1.027 1.0
94
+ H 1.359 1.003 1.086
95
+ L 1.357 1.002 1.08
96
+ E 1.002 1.0 1.0
97
+ T 1.363 1.005 1.094
98
+ T 1.973 1.532 2.022
99
+ F 1.809 2.04 2.036
100
+ T 1.81 2.569 3.057
101
+ G 2.071 2.922 4.377
102
+ D 2.4 3.051 5.829
103
+ G 1.014 1.704 3.567
104
+ T 1.022 1.607 2.939
105
+ P 1.016 1.619 1.917
106
+ K 1.001 1.0 1.001
107
+ T 1.007 1.013 1.006
108
+ I 1.0 1.0 1.001
109
+ R 1.002 1.0 1.0
110
+ V 1.002 1.0 1.0
111
+ T 1.001 1.0 1.001
112
+ Q 1.0 1.0 1.0
113
+ P 1.0 1.0 1.0
atlas_1000_analysis/1qau_A/1qau_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 1.31 1.15 1.05
4
+ 0.2 0.85 1.1 1.18
5
+ 0.3 1.3 1.36 1.12
6
+ 0.4 1.61 1.4 1.19
7
+ 0.5 1.63 1.41 0.99
8
+ 0.6 1.3 1.5 0.99
9
+ 0.7 1.4 1.33 1.13
10
+ 0.8 1.08 1.37 1.33
11
+ 0.9 0.99 1.09 1.26
12
+ 1.0 0.98 1.12 1.22
13
+ 1.1 0.98 1.22 1.07
14
+ 1.2 1.26 1.1 1.21
15
+ 1.3 1.37 1.0 1.08
16
+ 1.4 1.61 0.99 1.33
17
+ 1.5 1.28 0.94 0.98
18
+ 1.6 1.17 1.36 1.51
19
+ 1.7 1.23 1.05 1.48
20
+ 1.8 1.22 1.35 1.26
21
+ 1.9 1.4 1.16 0.98
22
+ 2.0 1.26 1.11 1.0
23
+ 2.1 1.72 1.43 1.43
24
+ 2.2 1.18 1.0 1.17
25
+ 2.3 1.25 1.37 1.3
26
+ 2.4 1.43 1.42 1.45
27
+ 2.5 1.63 1.18 1.14
28
+ 2.6 1.67 1.13 1.25
29
+ 2.7 1.22 1.1 1.17
30
+ 2.8 1.5 1.17 1.1
31
+ 2.9 1.63 0.92 1.29
32
+ 3.0 1.26 1.78 1.42
33
+ 3.1 1.19 1.21 1.09
34
+ 3.2 1.93 1.11 1.28
35
+ 3.3 2.47 1.17 1.18
36
+ 3.4 1.78 1.25 1.03
37
+ 3.5 1.72 1.19 1.42
38
+ 3.6 1.14 1.05 1.43
39
+ 3.7 1.77 1.24 1.9
40
+ 3.8 1.38 1.41 1.36
41
+ 3.9 1.88 0.97 1.61
42
+ 4.0 1.94 1.04 1.87
43
+ 4.1 1.4 1.04 1.27
44
+ 4.2 1.76 1.22 1.6
45
+ 4.3 1.58 1.32 1.36
46
+ 4.4 1.69 1.46 1.21
47
+ 4.5 1.78 1.05 1.25
48
+ 4.6 1.65 1.12 1.43
49
+ 4.7 1.25 1.22 2.1
50
+ 4.8 1.2 1.28 1.5
51
+ 4.9 1.07 1.15 1.78
52
+ 5.0 1.02 1.32 1.96
53
+ 5.1 1.24 1.21 1.75
54
+ 5.2 0.93 1.55 1.85
55
+ 5.3 1.01 1.21 2.12
56
+ 5.4 0.95 1.41 1.82
57
+ 5.5 1.15 1.38 1.86
58
+ 5.6 1.06 1.1 1.97
59
+ 5.7 1.6 1.21 1.58
60
+ 5.8 1.63 1.41 2.19
61
+ 5.9 1.55 1.46 1.62
62
+ 6.0 1.89 1.64 1.85
63
+ 6.1 1.34 1.09 1.48
64
+ 6.2 1.39 1.5 1.72
65
+ 6.3 1.86 1.03 1.09
66
+ 6.4 1.36 1.22 1.16
67
+ 6.5 1.23 1.18 2.5
68
+ 6.6 1.2 1.46 2.51
69
+ 6.7 1.43 1.13 3.09
70
+ 6.8 1.29 0.99 1.83
71
+ 6.9 1.89 1.16 2.62
72
+ 7.0 1.66 1.25 1.95
73
+ 7.1 1.44 1.3 2.27
74
+ 7.2 1.73 1.22 2.06
75
+ 7.3 1.54 1.09 2.2
76
+ 7.4 1.93 1.14 2.07
77
+ 7.5 1.48 1.12 2.23
78
+ 7.6 1.16 1.1 2.64
79
+ 7.7 1.67 1.14 1.11
80
+ 7.8 1.06 1.11 1.14
81
+ 7.9 1.9 1.37 1.79
82
+ 8.0 1.73 1.56 1.75
83
+ 8.1 1.98 0.91 1.13
84
+ 8.2 2.08 1.06 1.15
85
+ 8.3 1.94 1.4 1.18
86
+ 8.4 2.58 1.81 1.33
87
+ 8.5 3.42 1.22 1.41
88
+ 8.6 2.61 1.61 1.1
89
+ 8.7 2.04 1.49 1.08
90
+ 8.8 1.63 1.57 1.16
91
+ 8.9 2.39 1.56 0.87
92
+ 9.0 2.66 1.56 1.17
93
+ 9.1 2.6 1.52 1.35
94
+ 9.2 2.15 1.53 1.45
95
+ 9.3 1.91 1.39 1.84
96
+ 9.4 1.75 1.41 1.42
97
+ 9.5 1.34 1.21 1.28
98
+ 9.6 2.54 1.18 1.79
99
+ 9.7 2.23 1.95 1.88
100
+ 9.8 1.76 2.19 1.94
101
+ 9.9 1.94 1.28 1.68
102
+ 10.0 2.0 1.48 1.96
103
+ 10.1 1.52 1.45 1.88
104
+ 10.2 1.39 1.35 1.92
105
+ 10.3 1.38 1.11 1.98
106
+ 10.4 1.2 1.12 1.73
107
+ 10.5 1.16 1.43 1.84
108
+ 10.6 1.55 1.15 1.62
109
+ 10.7 1.16 1.17 1.41
110
+ 10.8 1.47 1.55 1.38
111
+ 10.9 1.39 1.67 1.84
112
+ 11.0 1.18 1.22 2.11
113
+ 11.1 1.16 1.26 2.64
114
+ 11.2 1.54 1.31 3.13
115
+ 11.3 1.64 1.88 2.55
116
+ 11.4 1.84 1.61 2.21
117
+ 11.5 1.3 1.27 1.84
118
+ 11.6 1.16 1.2 2.57
119
+ 11.7 1.2 1.52 2.26
120
+ 11.8 1.43 1.56 2.13
121
+ 11.9 1.55 1.59 1.79
122
+ 12.0 1.38 1.39 1.64
123
+ 12.1 1.18 1.09 1.78
124
+ 12.2 1.13 1.16 1.89
125
+ 12.3 1.31 0.98 2.04
126
+ 12.4 1.41 1.13 1.23
127
+ 12.5 1.43 1.05 1.49
128
+ 12.6 1.28 1.02 1.19
129
+ 12.7 1.67 1.18 1.51
130
+ 12.8 1.13 1.81 1.61
131
+ 12.9 1.45 1.16 1.19
132
+ 13.0 1.62 1.15 1.4
133
+ 13.1 1.22 1.11 1.16
134
+ 13.2 1.47 1.26 1.85
135
+ 13.3 1.93 1.17 2.51
136
+ 13.4 2.23 1.35 1.77
137
+ 13.5 1.84 1.26 2.31
138
+ 13.6 1.61 1.21 1.97
139
+ 13.7 2.39 1.24 2.4
140
+ 13.8 1.41 1.26 2.34
141
+ 13.9 1.1 1.53 2.41
142
+ 14.0 1.81 1.29 1.95
143
+ 14.1 1.85 2.02 2.09
144
+ 14.2 1.28 1.04 1.82
145
+ 14.3 1.66 1.37 1.68
146
+ 14.4 1.39 1.15 1.25
147
+ 14.5 2.09 1.24 1.55
148
+ 14.6 1.89 1.14 1.51
149
+ 14.7 2.37 1.3 1.86
150
+ 14.8 1.48 1.15 1.23
151
+ 14.9 1.93 1.37 1.5
152
+ 15.0 2.82 1.22 1.7
153
+ 15.1 1.16 1.37 1.82
154
+ 15.2 1.23 1.22 1.41
155
+ 15.3 1.23 1.17 1.22
156
+ 15.4 1.65 1.07 1.58
157
+ 15.5 1.29 1.04 1.16
158
+ 15.6 1.68 1.0 1.24
159
+ 15.7 1.92 1.2 1.68
160
+ 15.8 1.22 1.33 1.98
161
+ 15.9 1.33 1.13 1.66
162
+ 16.0 1.43 0.95 1.87
163
+ 16.1 1.34 1.2 1.89
164
+ 16.2 1.42 1.06 1.77
165
+ 16.3 1.3 1.26 1.51
166
+ 16.4 1.72 1.42 1.51
167
+ 16.5 1.33 1.12 1.98
168
+ 16.6 1.27 1.27 1.63
169
+ 16.7 1.73 1.4 1.19
170
+ 16.8 1.61 1.77 1.24
171
+ 16.9 1.86 1.52 1.35
172
+ 17.0 2.02 1.15 1.48
173
+ 17.1 2.16 1.27 1.51
174
+ 17.2 2.31 1.35 1.39
175
+ 17.3 2.1 1.36 1.23
176
+ 17.4 1.63 0.94 1.46
177
+ 17.5 2.3 1.08 1.24
178
+ 17.6 2.0 1.14 1.39
179
+ 17.7 1.65 1.13 1.83
180
+ 17.8 1.8 1.34 1.45
181
+ 17.9 1.32 1.09 1.25
182
+ 18.0 1.34 1.1 1.42
183
+ 18.1 1.63 1.23 1.78
184
+ 18.2 1.98 1.25 1.22
185
+ 18.3 2.44 1.15 1.57
186
+ 18.4 1.78 1.0 1.21
187
+ 18.5 2.36 1.23 1.03
188
+ 18.6 2.77 1.01 0.98
189
+ 18.7 2.61 1.14 1.4
190
+ 18.8 2.08 1.51 1.42
191
+ 18.9 2.08 1.07 1.48
192
+ 19.0 2.34 1.26 1.53
193
+ 19.1 2.16 1.51 1.19
194
+ 19.2 2.36 1.27 1.06
195
+ 19.3 2.55 1.22 1.6
196
+ 19.4 2.46 0.99 1.29
197
+ 19.5 2.28 1.28 1.66
198
+ 19.6 2.58 1.26 1.17
199
+ 19.7 2.37 0.97 1.28
200
+ 19.8 2.22 0.91 1.41
201
+ 19.9 2.54 0.86 1.2
202
+ 20.0 2.7 1.47 1.11
203
+ 20.1 2.55 1.6 1.04
204
+ 20.2 1.82 1.2 1.45
205
+ 20.3 1.66 1.39 1.16
206
+ 20.4 2.53 1.52 1.15
207
+ 20.5 2.48 1.37 1.12
208
+ 20.6 2.09 0.84 1.05
209
+ 20.7 2.4 1.01 1.11
210
+ 20.8 2.9 0.93 1.51
211
+ 20.9 2.8 1.23 1.51
212
+ 21.0 2.67 1.16 1.14
213
+ 21.1 3.1 1.1 1.37
214
+ 21.2 2.54 1.13 1.24
215
+ 21.3 2.74 1.16 1.21
216
+ 21.4 2.47 1.18 0.99
217
+ 21.5 2.01 1.04 1.09
218
+ 21.6 2.3 0.93 0.96
219
+ 21.7 1.62 1.71 1.38
220
+ 21.8 1.38 1.45 1.3
221
+ 21.9 1.56 1.27 1.43
222
+ 22.0 1.65 1.28 1.56
223
+ 22.1 1.58 0.93 1.41
224
+ 22.2 2.64 1.38 1.41
225
+ 22.3 1.91 1.39 2.04
226
+ 22.4 1.32 1.2 1.6
227
+ 22.5 1.39 1.19 1.42
228
+ 22.6 1.29 1.64 1.31
229
+ 22.7 1.58 1.26 1.51
230
+ 22.8 1.69 1.49 2.05
231
+ 22.9 1.4 1.38 1.31
232
+ 23.0 1.25 1.14 1.45
233
+ 23.1 1.44 1.07 1.27
234
+ 23.2 1.46 1.27 1.42
235
+ 23.3 1.47 1.27 1.79
236
+ 23.4 1.49 1.44 1.5
237
+ 23.5 1.19 1.4 1.36
238
+ 23.6 2.2 1.7 1.55
239
+ 23.7 2.15 1.4 1.58
240
+ 23.8 1.75 1.43 1.28
241
+ 23.9 1.21 2.12 1.54
242
+ 24.0 1.7 1.23 1.9
243
+ 24.1 2.24 1.2 1.27
244
+ 24.2 2.17 1.24 1.42
245
+ 24.3 1.89 1.16 1.11
246
+ 24.4 1.86 1.21 1.45
247
+ 24.5 1.49 1.1 1.33
248
+ 24.6 2.4 1.59 1.32
249
+ 24.7 2.28 1.26 1.49
250
+ 24.8 3.25 0.95 1.47
251
+ 24.9 1.89 1.31 1.44
252
+ 25.0 1.64 1.23 1.54
253
+ 25.1 1.82 1.01 1.11
254
+ 25.2 1.63 1.04 1.6
255
+ 25.3 1.89 1.32 1.6
256
+ 25.4 2.07 1.15 1.43
257
+ 25.5 2.22 1.31 1.24
258
+ 25.6 2.47 1.27 1.49
259
+ 25.7 2.34 1.14 1.45
260
+ 25.8 1.67 1.0 1.17
261
+ 25.9 1.99 0.87 1.25
262
+ 26.0 2.17 1.04 1.37
263
+ 26.1 1.92 1.06 1.35
264
+ 26.2 1.73 1.21 1.35
265
+ 26.3 1.77 1.25 1.36
266
+ 26.4 1.34 0.96 1.89
267
+ 26.5 1.89 1.31 1.86
268
+ 26.6 1.62 1.57 1.35
269
+ 26.7 1.42 1.38 1.17
270
+ 26.8 1.4 0.91 1.43
271
+ 26.9 1.59 1.3 1.76
272
+ 27.0 1.77 1.35 1.72
273
+ 27.1 1.1 1.98 1.23
274
+ 27.2 1.21 1.63 1.51
275
+ 27.3 1.34 1.03 1.09
276
+ 27.4 1.49 1.39 1.5
277
+ 27.5 1.13 1.41 1.67
278
+ 27.6 1.48 1.31 1.45
279
+ 27.7 1.55 1.14 1.99
280
+ 27.8 1.38 1.21 1.41
281
+ 27.9 1.22 1.44 1.14
282
+ 28.0 1.23 1.29 1.51
283
+ 28.1 1.83 0.99 1.25
284
+ 28.2 1.79 1.11 1.66
285
+ 28.3 2.06 1.45 2.53
286
+ 28.4 2.46 1.24 3.19
287
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740
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741
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742
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743
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744
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745
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746
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747
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748
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749
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750
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751
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752
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753
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754
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755
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756
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757
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758
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759
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760
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761
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762
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763
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764
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765
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766
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767
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768
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769
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770
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771
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772
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773
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774
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775
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776
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777
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778
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779
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780
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781
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782
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783
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784
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785
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786
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787
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788
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789
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790
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791
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792
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793
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794
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795
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796
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797
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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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809
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810
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811
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812
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813
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814
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815
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816
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817
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818
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819
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820
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821
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822
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823
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824
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825
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826
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827
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828
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829
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830
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831
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832
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833
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834
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835
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836
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837
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838
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839
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840
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841
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842
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843
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844
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845
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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
+ 85.0 1.42 1.31 1.36
853
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854
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855
+ 85.3 1.69 1.09 1.49
856
+ 85.4 1.43 1.57 2.0
857
+ 85.5 1.36 1.5 1.78
858
+ 85.6 1.37 1.38 1.62
859
+ 85.7 1.27 1.64 1.8
860
+ 85.8 1.26 1.1 1.25
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
+ 86.5 1.19 1.34 2.03
868
+ 86.6 1.08 1.32 2.48
869
+ 86.7 1.67 1.38 1.93
870
+ 86.8 1.54 1.23 2.11
871
+ 86.9 1.5 1.03 2.67
872
+ 87.0 1.44 1.26 1.86
873
+ 87.1 1.3 1.65 1.42
874
+ 87.2 1.33 1.27 1.68
875
+ 87.3 1.32 1.27 1.74
876
+ 87.4 1.52 1.21 1.99
877
+ 87.5 1.4 1.55 2.22
878
+ 87.6 1.17 1.24 1.44
879
+ 87.7 1.19 1.2 1.36
880
+ 87.8 1.61 1.21 1.52
881
+ 87.9 1.38 1.27 1.1
882
+ 88.0 1.35 1.34 1.09
883
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884
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885
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886
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887
+ 88.5 2.26 1.56 1.7
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
+ 89.4 2.22 1.91 2.29
897
+ 89.5 2.17 1.73 2.11
898
+ 89.6 1.79 1.72 1.94
899
+ 89.7 1.81 1.62 2.36
900
+ 89.8 1.73 2.18 2.35
901
+ 89.9 1.44 1.5 1.75
902
+ 90.0 1.65 1.91 2.65
903
+ 90.1 1.91 1.85 2.96
904
+ 90.2 1.48 1.44 3.25
905
+ 90.3 1.31 1.58 3.3
906
+ 90.4 1.44 1.43 3.78
907
+ 90.5 1.91 2.06 3.67
908
+ 90.6 1.31 1.83 2.83
909
+ 90.7 1.59 1.59 2.64
910
+ 90.8 1.59 1.3 2.98
911
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912
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913
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914
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915
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916
+ 91.4 1.37 1.36 2.01
917
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918
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919
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920
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921
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922
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923
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924
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925
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926
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927
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928
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929
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930
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931
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932
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933
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934
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935
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936
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937
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938
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939
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940
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941
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942
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943
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944
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945
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946
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947
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948
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949
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950
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954
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955
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956
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957
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958
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959
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960
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961
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962
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963
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964
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965
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966
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967
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968
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969
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970
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971
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972
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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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978
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979
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980
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981
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982
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983
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984
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985
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986
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987
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988
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989
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990
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991
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992
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993
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994
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995
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996
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997
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998
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999
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1000
+ 99.8 1.36 1.26 1.84
1001
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1002
+ 100.0 1.31 1.57 1.82
atlas_1000_analysis/1qau_A/1qau_A_RMSF.tsv ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ seq RMSF_R1 RMSF_R2 RMSF_R3
2
+ N 1.86 1.61 0.81
3
+ V 1.32 0.86 0.7
4
+ I 1.24 0.84 0.7
5
+ S 1.33 0.81 0.68
6
+ V 1.28 0.87 0.72
7
+ R 1.42 0.93 0.85
8
+ L 1.34 0.93 0.94
9
+ F 1.41 0.96 0.98
10
+ K 1.12 0.82 0.83
11
+ R 1.4 0.92 0.96
12
+ K 1.59 1.2 1.25
13
+ V 1.86 1.32 1.36
14
+ G 1.73 1.13 1.19
15
+ G 1.23 0.83 0.86
16
+ L 1.04 0.73 0.72
17
+ G 1.29 0.76 0.78
18
+ F 1.11 0.63 0.66
19
+ L 1.15 0.64 0.71
20
+ V 1.0 0.62 0.67
21
+ K 1.15 0.64 0.75
22
+ E 1.23 0.68 0.77
23
+ R 1.34 0.87 0.96
24
+ V 1.75 1.18 1.28
25
+ S 1.63 1.05 1.12
26
+ K 1.39 0.9 0.92
27
+ P 1.08 0.71 0.75
28
+ P 1.09 0.69 0.71
29
+ V 0.79 0.52 0.56
30
+ I 0.7 0.52 0.56
31
+ I 0.81 0.56 0.6
32
+ S 1.31 0.86 0.89
33
+ D 1.57 0.94 0.93
34
+ L 1.53 0.75 0.84
35
+ I 1.79 0.87 0.96
36
+ R 2.2 1.12 1.24
37
+ G 2.26 1.22 1.35
38
+ G 1.8 0.93 1.04
39
+ A 1.6 0.91 0.99
40
+ A 1.4 0.81 0.84
41
+ E 1.81 1.0 1.08
42
+ Q 2.11 1.15 1.3
43
+ S 1.87 1.22 1.16
44
+ G 1.86 1.04 1.09
45
+ L 1.66 0.8 0.83
46
+ I 1.32 0.68 0.72
47
+ Q 1.3 0.71 0.79
48
+ A 1.22 0.7 0.82
49
+ G 0.96 0.63 0.77
50
+ D 0.72 0.48 0.56
51
+ I 0.59 0.45 0.49
52
+ I 0.58 0.44 0.44
53
+ L 0.83 0.53 0.5
54
+ A 0.9 0.55 0.52
55
+ V 0.85 0.59 0.58
56
+ N 1.16 0.77 0.75
57
+ D 1.45 0.95 0.99
58
+ R 1.2 0.75 0.78
59
+ P 1.21 0.66 0.71
60
+ L 1.01 0.59 0.64
61
+ V 1.28 0.78 0.84
62
+ D 1.63 0.92 1.0
63
+ L 1.42 0.78 0.88
64
+ S 1.52 0.86 0.96
65
+ Y 1.27 0.73 0.82
66
+ D 1.41 0.85 0.92
67
+ S 1.3 0.78 0.86
68
+ A 0.94 0.6 0.65
69
+ L 0.95 0.69 0.67
70
+ E 1.07 0.81 0.77
71
+ V 0.87 0.71 0.69
72
+ L 0.74 0.74 0.7
73
+ R 0.95 0.94 0.88
74
+ G 0.94 0.96 0.88
75
+ I 0.9 0.94 0.87
76
+ A 1.1 1.08 1.05
77
+ S 1.19 1.15 1.06
78
+ E 1.35 1.11 1.05
79
+ T 1.37 1.19 1.15
80
+ H 1.45 1.11 1.06
81
+ V 1.14 0.84 0.77
82
+ V 1.14 0.76 0.7
83
+ L 0.9 0.66 0.57
84
+ I 0.97 0.64 0.53
85
+ L 0.84 0.57 0.49
86
+ R 1.04 0.65 0.56
87
+ G 1.4 0.69 0.95
88
+ P 2.08 0.95 1.25
89
+ E 2.24 1.15 1.33
90
+ G 2.7 1.32 1.53
91
+ F 2.46 1.18 1.31
92
+ T 2.14 1.25 1.17
93
+ T 1.54 0.92 1.01
94
+ H 1.47 1.18 1.05
95
+ L 1.37 1.03 1.01
96
+ E 1.82 1.14 1.09
97
+ T 2.36 1.22 1.32
98
+ T 2.92 1.43 1.61
99
+ F 3.79 1.77 2.32
100
+ T 4.33 2.34 3.22
101
+ G 5.45 3.11 3.81
102
+ D 5.65 2.98 3.82
103
+ G 5.17 3.02 3.58
104
+ T 4.08 2.23 2.51
105
+ P 3.25 1.6 1.93
106
+ K 2.4 1.24 1.35
107
+ T 1.54 1.03 0.98
108
+ I 1.22 0.92 0.82
109
+ R 0.89 0.76 0.86
110
+ V 1.04 1.0 0.97
111
+ T 1.56 1.05 1.08
112
+ Q 2.24 1.51 1.4
113
+ P 3.32 2.06 1.8