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Added example inputs

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  1. inputs/1ab1_A.bb.pdb +145 -0
  2. inputs/1ab1_A.cacm.pdb +99 -0
  3. inputs/1ab1_A.calpha.pdb +53 -0
  4. inputs/1ab1_A.martini.pdb +98 -0
  5. inputs/1ab1_A.mc.pdb +191 -0
  6. inputs/1ab1_A.primo.pdb +228 -0
  7. inputs/1ab1_A.residue.pdb +53 -0
inputs/1ab1_A.bb.pdb ADDED
@@ -0,0 +1,145 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ SSBOND 1 CYS A 3 CYS A 40
3
+ SSBOND 2 CYS A 4 CYS A 32
4
+ SSBOND 3 CYS A 16 CYS A 26
5
+ ATOM 1 N THR A 1 16.964 13.974 3.550 1.00 0.00 N
6
+ ATOM 2 CA THR A 1 16.911 12.715 4.354 1.00 0.00 C
7
+ ATOM 3 C THR A 1 15.617 12.680 5.067 1.00 0.00 C
8
+ ATOM 4 N THR A 2 15.050 11.498 5.182 1.00 0.00 N
9
+ ATOM 5 CA THR A 2 13.800 11.354 5.944 1.00 0.00 C
10
+ ATOM 6 C THR A 2 14.118 10.664 7.274 1.00 0.00 C
11
+ ATOM 7 N CYS A 3 13.427 11.137 8.281 1.00 0.00 N
12
+ ATOM 8 CA CYS A 3 13.573 10.632 9.683 1.00 0.00 C
13
+ ATOM 9 C CYS A 3 12.203 10.369 10.192 1.00 0.00 C
14
+ ATOM 10 N CYS A 4 12.008 9.241 10.913 1.00 0.00 N
15
+ ATOM 11 CA CYS A 4 10.680 8.906 11.348 1.00 0.00 C
16
+ ATOM 12 C CYS A 4 10.653 8.718 12.890 1.00 0.00 C
17
+ ATOM 13 N PRO A 5 9.523 9.074 13.514 1.00 0.00 N
18
+ ATOM 14 CA PRO A 5 9.452 9.028 14.967 1.00 0.00 C
19
+ ATOM 15 C PRO A 5 9.332 7.648 15.601 1.00 0.00 C
20
+ ATOM 16 N SER A 6 8.843 6.697 14.807 1.00 0.00 N
21
+ ATOM 17 CA SER A 6 8.667 5.337 15.289 1.00 0.00 C
22
+ ATOM 18 C SER A 6 8.826 4.406 14.080 1.00 0.00 C
23
+ ATOM 19 N ILE A 7 8.861 3.112 14.380 1.00 0.00 N
24
+ ATOM 20 CA ILE A 7 8.948 2.068 13.346 1.00 0.00 C
25
+ ATOM 21 C ILE A 7 7.725 2.088 12.438 1.00 0.00 C
26
+ ATOM 22 N VAL A 8 6.557 2.085 13.039 1.00 0.00 N
27
+ ATOM 23 CA VAL A 8 5.374 2.026 12.194 1.00 0.00 C
28
+ ATOM 24 C VAL A 8 5.190 3.318 11.351 1.00 0.00 C
29
+ ATOM 25 N ALA A 9 5.683 4.414 11.850 1.00 0.00 N
30
+ ATOM 26 CA ALA A 9 5.645 5.648 11.058 1.00 0.00 C
31
+ ATOM 27 C ALA A 9 6.474 5.468 9.778 1.00 0.00 C
32
+ ATOM 28 N ARG A 10 7.641 4.855 9.956 1.00 0.00 N
33
+ ATOM 29 CA ARG A 10 8.491 4.521 8.779 1.00 0.00 C
34
+ ATOM 30 C ARG A 10 7.794 3.557 7.840 1.00 0.00 C
35
+ ATOM 31 N SER A 11 7.224 2.499 8.390 1.00 0.00 N
36
+ ATOM 32 CA SER A 11 6.524 1.546 7.525 1.00 0.00 C
37
+ ATOM 33 C SER A 11 5.418 2.215 6.717 1.00 0.00 C
38
+ ATOM 34 N ASN A 12 4.655 3.072 7.407 1.00 0.00 N
39
+ ATOM 35 CA ASN A 12 3.604 3.824 6.745 1.00 0.00 C
40
+ ATOM 36 C ASN A 12 4.150 4.797 5.700 1.00 0.00 C
41
+ ATOM 37 N PHE A 13 5.248 5.433 6.024 1.00 0.00 N
42
+ ATOM 38 CA PHE A 13 5.942 6.331 5.086 1.00 0.00 C
43
+ ATOM 39 C PHE A 13 6.258 5.590 3.779 1.00 0.00 C
44
+ ATOM 40 N ASN A 14 6.888 4.403 3.944 1.00 0.00 N
45
+ ATOM 41 CA ASN A 14 7.263 3.624 2.761 1.00 0.00 C
46
+ ATOM 42 C ASN A 14 6.099 3.183 1.920 1.00 0.00 C
47
+ ATOM 43 N VAL A 15 4.956 2.890 2.535 1.00 0.00 N
48
+ ATOM 44 CA VAL A 15 3.744 2.572 1.751 1.00 0.00 C
49
+ ATOM 45 C VAL A 15 3.246 3.822 1.015 1.00 0.00 C
50
+ ATOM 46 N CYS A 16 3.172 4.941 1.753 1.00 0.00 N
51
+ ATOM 47 CA CYS A 16 2.775 6.205 1.138 1.00 0.00 C
52
+ ATOM 48 C CYS A 16 3.606 6.530 -0.126 1.00 0.00 C
53
+ ATOM 49 N ARG A 17 4.874 6.209 -0.068 1.00 0.00 N
54
+ ATOM 50 CA ARG A 17 5.779 6.511 -1.184 1.00 0.00 C
55
+ ATOM 51 C ARG A 17 5.580 5.626 -2.405 1.00 0.00 C
56
+ ATOM 52 N LEU A 18 4.966 4.437 -2.194 1.00 0.00 N
57
+ ATOM 53 CA LEU A 18 4.915 3.480 -3.298 1.00 0.00 C
58
+ ATOM 54 C LEU A 18 4.267 4.041 -4.578 1.00 0.00 C
59
+ ATOM 55 N PRO A 19 3.191 4.774 -4.549 1.00 0.00 N
60
+ ATOM 56 CA PRO A 19 2.632 5.337 -5.774 1.00 0.00 C
61
+ ATOM 57 C PRO A 19 3.380 6.530 -6.329 1.00 0.00 C
62
+ ATOM 58 N GLY A 20 4.385 7.010 -5.587 1.00 0.00 N
63
+ ATOM 59 CA GLY A 20 5.215 8.141 -5.998 1.00 0.00 C
64
+ ATOM 60 C GLY A 20 4.881 9.460 -5.286 1.00 0.00 C
65
+ ATOM 61 N THR A 21 4.025 9.398 -4.254 1.00 0.00 N
66
+ ATOM 62 CA THR A 21 3.668 10.548 -3.433 1.00 0.00 C
67
+ ATOM 63 C THR A 21 4.937 11.268 -2.988 1.00 0.00 C
68
+ ATOM 64 N SER A 22 4.885 12.600 -3.031 1.00 0.00 N
69
+ ATOM 65 CA SER A 22 5.988 13.420 -2.521 1.00 0.00 C
70
+ ATOM 66 C SER A 22 6.355 13.048 -1.102 1.00 0.00 C
71
+ ATOM 67 N GLU A 23 7.655 13.108 -0.829 1.00 0.00 N
72
+ ATOM 68 CA GLU A 23 8.085 12.974 0.585 1.00 0.00 C
73
+ ATOM 69 C GLU A 23 7.375 13.950 1.526 1.00 0.00 C
74
+ ATOM 70 N ALA A 24 7.148 15.182 1.059 1.00 0.00 N
75
+ ATOM 71 CA ALA A 24 6.537 16.162 1.966 1.00 0.00 C
76
+ ATOM 72 C ALA A 24 5.137 15.776 2.367 1.00 0.00 C
77
+ ATOM 73 N ILE A 25 4.329 15.256 1.435 1.00 0.00 N
78
+ ATOM 74 CA ILE A 25 3.005 14.798 1.771 1.00 0.00 C
79
+ ATOM 75 C ILE A 25 3.062 13.560 2.694 1.00 0.00 C
80
+ ATOM 76 N CYS A 26 4.013 12.678 2.354 1.00 0.00 N
81
+ ATOM 77 CA CYS A 26 4.083 11.486 3.180 1.00 0.00 C
82
+ ATOM 78 C CYS A 26 4.529 11.821 4.621 1.00 0.00 C
83
+ ATOM 79 N ALA A 27 5.362 12.851 4.739 1.00 0.00 N
84
+ ATOM 80 CA ALA A 27 5.812 13.342 6.051 1.00 0.00 C
85
+ ATOM 81 C ALA A 27 4.649 13.816 6.909 1.00 0.00 C
86
+ ATOM 82 N THR A 28 3.820 14.730 6.379 1.00 0.00 N
87
+ ATOM 83 CA THR A 28 2.751 15.196 7.191 1.00 0.00 C
88
+ ATOM 84 C THR A 28 1.685 14.093 7.443 1.00 0.00 C
89
+ ATOM 85 N TYR A 29 1.652 13.136 6.523 1.00 0.00 N
90
+ ATOM 86 CA TYR A 29 0.695 12.058 6.670 1.00 0.00 C
91
+ ATOM 87 C TYR A 29 1.071 11.120 7.832 1.00 0.00 C
92
+ ATOM 88 N THR A 30 2.379 10.893 7.997 1.00 0.00 N
93
+ ATOM 89 CA THR A 30 2.870 9.886 8.916 1.00 0.00 C
94
+ ATOM 90 C THR A 30 3.519 10.362 10.215 1.00 0.00 C
95
+ ATOM 91 N GLY A 31 3.930 11.629 10.199 1.00 0.00 N
96
+ ATOM 92 CA GLY A 31 4.730 12.160 11.322 1.00 0.00 C
97
+ ATOM 93 C GLY A 31 6.206 12.086 11.070 1.00 0.00 C
98
+ ATOM 94 N CYS A 32 6.607 11.472 9.956 1.00 0.00 N
99
+ ATOM 95 CA CYS A 32 8.008 11.553 9.581 1.00 0.00 C
100
+ ATOM 96 C CYS A 32 8.345 13.003 9.174 1.00 0.00 C
101
+ ATOM 97 N ILE A 33 9.637 13.252 9.040 1.00 0.00 N
102
+ ATOM 98 CA ILE A 33 10.148 14.569 8.687 1.00 0.00 C
103
+ ATOM 99 C ILE A 33 11.209 14.452 7.608 1.00 0.00 C
104
+ ATOM 100 N ILE A 34 11.426 15.582 6.911 1.00 0.00 N
105
+ ATOM 101 CA ILE A 34 12.486 15.737 5.910 1.00 0.00 C
106
+ ATOM 102 C ILE A 34 13.470 16.738 6.437 1.00 0.00 C
107
+ ATOM 103 N ILE A 35 14.749 16.368 6.445 1.00 0.00 N
108
+ ATOM 104 CA ILE A 35 15.789 17.309 6.862 1.00 0.00 C
109
+ ATOM 105 C ILE A 35 16.776 17.474 5.716 1.00 0.00 C
110
+ ATOM 106 N PRO A 36 17.500 18.590 5.692 1.00 0.00 N
111
+ ATOM 107 CA PRO A 36 18.486 18.750 4.634 1.00 0.00 C
112
+ ATOM 108 C PRO A 36 19.749 17.969 4.860 1.00 0.00 C
113
+ ATOM 109 N GLY A 37 20.048 17.720 6.144 1.00 0.00 N
114
+ ATOM 110 CA GLY A 37 21.260 16.950 6.470 1.00 0.00 C
115
+ ATOM 111 C GLY A 37 20.950 15.447 6.407 1.00 0.00 C
116
+ ATOM 112 N ALA A 38 21.921 14.699 6.948 1.00 0.00 N
117
+ ATOM 113 CA ALA A 38 21.796 13.225 6.966 1.00 0.00 C
118
+ ATOM 114 C ALA A 38 21.760 12.594 8.339 1.00 0.00 C
119
+ ATOM 115 N THR A 39 21.731 13.436 9.377 1.00 0.00 N
120
+ ATOM 116 CA THR A 39 21.844 12.956 10.763 1.00 0.00 C
121
+ ATOM 117 C THR A 39 20.537 13.181 11.479 1.00 0.00 C
122
+ ATOM 118 N CYS A 40 19.716 12.124 11.531 1.00 0.00 N
123
+ ATOM 119 CA CYS A 40 18.443 12.197 12.212 1.00 0.00 C
124
+ ATOM 120 C CYS A 40 18.632 12.283 13.732 1.00 0.00 C
125
+ ATOM 121 N PRO A 41 17.806 13.078 14.390 1.00 0.00 N
126
+ ATOM 122 CA PRO A 41 17.904 13.208 15.859 1.00 0.00 C
127
+ ATOM 123 C PRO A 41 17.335 12.004 16.593 1.00 0.00 C
128
+ ATOM 124 N GLY A 42 17.621 11.960 17.887 1.00 0.00 N
129
+ ATOM 125 CA GLY A 42 17.243 10.798 18.724 1.00 0.00 C
130
+ ATOM 126 C GLY A 42 15.754 10.567 18.845 1.00 0.00 C
131
+ ATOM 127 N ASP A 43 14.965 11.636 18.653 1.00 0.00 N
132
+ ATOM 128 CA ASP A 43 13.516 11.493 18.710 1.00 0.00 C
133
+ ATOM 129 C ASP A 43 12.833 11.234 17.331 1.00 0.00 C
134
+ ATOM 130 N TYR A 44 13.678 11.149 16.321 1.00 0.00 N
135
+ ATOM 131 CA TYR A 44 13.245 10.686 14.994 1.00 0.00 C
136
+ ATOM 132 C TYR A 44 14.250 9.639 14.507 1.00 0.00 C
137
+ ATOM 133 N ALA A 45 14.315 8.586 15.319 1.00 0.00 N
138
+ ATOM 134 CA ALA A 45 15.390 7.610 15.230 1.00 0.00 C
139
+ ATOM 135 C ALA A 45 15.141 6.463 14.236 1.00 0.00 C
140
+ ATOM 136 N ASN A 46 13.954 6.416 13.695 1.00 0.00 N
141
+ ATOM 137 CA ASN A 46 13.473 5.311 12.853 1.00 0.00 C
142
+ ATOM 138 C ASN A 46 13.234 5.730 11.404 1.00 0.00 C
143
+ TER 139 ASN A 46
144
+ ENDMDL
145
+ END
inputs/1ab1_A.cacm.pdb ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ SSBOND 1 CYS A 3 CYS A 40
3
+ SSBOND 2 CYS A 4 CYS A 32
4
+ SSBOND 3 CYS A 16 CYS A 26
5
+ ATOM 1 CA THR A 1 16.911 12.715 4.354 1.00 0.00 C
6
+ ATOM 2 CM THR A 1 17.183 12.889 4.944 1.00 0.00 C
7
+ ATOM 3 CA THR A 2 13.800 11.354 5.944 1.00 0.00 C
8
+ ATOM 4 CM THR A 2 13.805 10.627 5.593 1.00 0.00 C
9
+ ATOM 5 CA CYS A 3 13.573 10.632 9.683 1.00 0.00 C
10
+ ATOM 6 CM CYS A 3 13.820 11.461 9.787 1.00 0.00 C
11
+ ATOM 7 CA CYS A 4 10.680 8.906 11.348 1.00 0.00 C
12
+ ATOM 8 CM CYS A 4 10.673 8.329 10.932 1.00 0.00 C
13
+ ATOM 9 CA PRO A 5 9.452 9.028 14.967 1.00 0.00 C
14
+ ATOM 10 CM PRO A 5 8.822 8.940 14.758 1.00 0.00 C
15
+ ATOM 11 CA SER A 6 8.667 5.337 15.289 1.00 0.00 C
16
+ ATOM 12 CM SER A 6 8.084 5.302 14.650 1.00 0.00 C
17
+ ATOM 13 CA ILE A 7 8.948 2.068 13.346 1.00 0.00 C
18
+ ATOM 14 CM ILE A 7 9.249 1.284 13.347 1.00 0.00 C
19
+ ATOM 15 CA VAL A 8 5.374 2.026 12.194 1.00 0.00 C
20
+ ATOM 16 CM VAL A 8 4.586 2.305 12.171 1.00 0.00 C
21
+ ATOM 17 CA ALA A 9 5.645 5.648 11.058 1.00 0.00 C
22
+ ATOM 18 CM ALA A 9 5.970 5.680 10.658 1.00 0.00 C
23
+ ATOM 19 CA ARG A 10 8.491 4.521 8.779 1.00 0.00 C
24
+ ATOM 20 CM ARG A 10 10.434 5.078 7.901 1.00 0.00 C
25
+ ATOM 21 CA SER A 11 6.524 1.546 7.525 1.00 0.00 C
26
+ ATOM 22 CM SER A 11 6.262 1.355 7.599 1.00 0.00 C
27
+ ATOM 23 CA ASN A 12 3.604 3.824 6.745 1.00 0.00 C
28
+ ATOM 24 CM ASN A 12 2.922 3.938 7.393 1.00 0.00 C
29
+ ATOM 25 CA PHE A 13 5.942 6.331 5.086 1.00 0.00 C
30
+ ATOM 26 CM PHE A 13 7.332 7.616 4.352 1.00 0.00 C
31
+ ATOM 27 CA ASN A 14 7.263 3.624 2.761 1.00 0.00 C
32
+ ATOM 28 CM ASN A 14 8.089 3.216 3.008 1.00 0.00 C
33
+ ATOM 29 CA VAL A 15 3.744 2.572 1.751 1.00 0.00 C
34
+ ATOM 30 CM VAL A 15 3.127 2.432 1.795 1.00 0.00 C
35
+ ATOM 31 CA CYS A 16 2.775 6.205 1.138 1.00 0.00 C
36
+ ATOM 32 CM CYS A 16 2.888 7.200 1.053 1.00 0.00 C
37
+ ATOM 33 CA ARG A 17 5.779 6.511 -1.184 1.00 0.00 C
38
+ ATOM 34 CM ARG A 17 7.590 7.822 -1.609 1.00 0.00 C
39
+ ATOM 35 CA LEU A 18 4.915 3.480 -3.298 1.00 0.00 C
40
+ ATOM 36 CM LEU A 18 4.771 2.479 -3.078 1.00 0.00 C
41
+ ATOM 37 CA PRO A 19 2.632 5.337 -5.774 1.00 0.00 C
42
+ ATOM 38 CM PRO A 19 2.389 5.755 -5.276 1.00 0.00 C
43
+ ATOM 39 CA GLY A 20 5.215 8.141 -5.998 1.00 0.00 C
44
+ ATOM 40 CM GLY A 20 4.999 8.772 -5.661 1.00 0.00 C
45
+ ATOM 41 CA THR A 21 3.668 10.548 -3.433 1.00 0.00 C
46
+ ATOM 42 CM THR A 21 3.632 10.288 -2.762 1.00 0.00 C
47
+ ATOM 43 CA SER A 22 5.988 13.420 -2.521 1.00 0.00 C
48
+ ATOM 44 CM SER A 22 5.800 13.781 -1.948 1.00 0.00 C
49
+ ATOM 45 CA GLU A 23 8.085 12.974 0.585 1.00 0.00 C
50
+ ATOM 46 CM GLU A 23 9.684 12.684 0.674 1.00 0.00 C
51
+ ATOM 47 CA ALA A 24 6.537 16.162 1.966 1.00 0.00 C
52
+ ATOM 48 CM ALA A 24 6.047 16.160 2.052 1.00 0.00 C
53
+ ATOM 49 CA ILE A 25 3.005 14.798 1.771 1.00 0.00 C
54
+ ATOM 50 CM ILE A 25 2.358 14.626 1.119 1.00 0.00 C
55
+ ATOM 51 CA CYS A 26 4.083 11.486 3.180 1.00 0.00 C
56
+ ATOM 52 CM CYS A 26 4.328 10.922 2.847 1.00 0.00 C
57
+ ATOM 53 CA ALA A 27 5.812 13.342 6.051 1.00 0.00 C
58
+ ATOM 54 CM ALA A 27 5.466 13.559 6.330 1.00 0.00 C
59
+ ATOM 55 CA THR A 28 2.751 15.196 7.191 1.00 0.00 C
60
+ ATOM 56 CM THR A 28 2.267 15.517 6.849 1.00 0.00 C
61
+ ATOM 57 CA TYR A 29 0.695 12.058 6.670 1.00 0.00 C
62
+ ATOM 58 CM TYR A 29 -0.714 10.101 6.012 1.00 0.00 C
63
+ ATOM 59 CA THR A 30 2.870 9.886 8.916 1.00 0.00 C
64
+ ATOM 60 CM THR A 30 3.556 9.664 8.732 1.00 0.00 C
65
+ ATOM 61 CA GLY A 31 4.730 12.160 11.322 1.00 0.00 C
66
+ ATOM 62 CM GLY A 31 5.449 12.138 11.142 1.00 0.00 C
67
+ ATOM 63 CA CYS A 32 8.008 11.553 9.581 1.00 0.00 C
68
+ ATOM 64 CM CYS A 32 7.797 11.075 9.111 1.00 0.00 C
69
+ ATOM 65 CA ILE A 33 10.148 14.569 8.687 1.00 0.00 C
70
+ ATOM 66 CM ILE A 33 10.993 14.530 9.488 1.00 0.00 C
71
+ ATOM 67 CA ILE A 34 12.486 15.737 5.910 1.00 0.00 C
72
+ ATOM 68 CM ILE A 34 12.017 16.255 5.120 1.00 0.00 C
73
+ ATOM 69 CA ILE A 35 15.789 17.309 6.862 1.00 0.00 C
74
+ ATOM 70 CM ILE A 35 16.458 16.470 7.334 1.00 0.00 C
75
+ ATOM 71 CA PRO A 36 18.486 18.750 4.634 1.00 0.00 C
76
+ ATOM 72 CM PRO A 36 18.626 19.156 5.124 1.00 0.00 C
77
+ ATOM 73 CA GLY A 37 21.260 16.950 6.470 1.00 0.00 C
78
+ ATOM 74 CM GLY A 37 20.505 16.314 6.216 1.00 0.00 C
79
+ ATOM 75 CA ALA A 38 21.796 13.225 6.966 1.00 0.00 C
80
+ ATOM 76 CM ALA A 38 22.066 12.888 7.344 1.00 0.00 C
81
+ ATOM 77 CA THR A 39 21.844 12.956 10.763 1.00 0.00 C
82
+ ATOM 78 CM THR A 39 22.171 13.453 11.231 1.00 0.00 C
83
+ ATOM 79 CA CYS A 40 18.443 12.197 12.212 1.00 0.00 C
84
+ ATOM 80 CM CYS A 40 18.273 11.517 11.905 1.00 0.00 C
85
+ ATOM 81 CA PRO A 41 17.904 13.208 15.859 1.00 0.00 C
86
+ ATOM 82 CM PRO A 41 17.053 13.211 15.391 1.00 0.00 C
87
+ ATOM 83 CA GLY A 42 17.243 10.798 18.724 1.00 0.00 C
88
+ ATOM 84 CM GLY A 42 16.514 10.668 18.663 1.00 0.00 C
89
+ ATOM 85 CA ASP A 43 13.516 11.493 18.710 1.00 0.00 C
90
+ ATOM 86 CM ASP A 43 13.131 12.707 18.466 1.00 0.00 C
91
+ ATOM 87 CA TYR A 44 13.245 10.686 14.994 1.00 0.00 C
92
+ ATOM 88 CM TYR A 44 11.947 12.459 14.659 1.00 0.00 C
93
+ ATOM 89 CA ALA A 45 15.390 7.610 15.230 1.00 0.00 C
94
+ ATOM 90 CM ALA A 45 15.331 7.062 15.108 1.00 0.00 C
95
+ ATOM 91 CA ASN A 46 13.473 5.311 12.853 1.00 0.00 C
96
+ ATOM 92 CM ASN A 46 13.053 5.109 13.557 1.00 0.00 C
97
+ TER 93 ASN A 46
98
+ ENDMDL
99
+ END
inputs/1ab1_A.calpha.pdb ADDED
@@ -0,0 +1,53 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ SSBOND 1 CYS A 3 CYS A 40
3
+ SSBOND 2 CYS A 4 CYS A 32
4
+ SSBOND 3 CYS A 16 CYS A 26
5
+ ATOM 2 CA THR A 1 16.911 12.715 4.354 1.00 0.00 C
6
+ ATOM 17 CA THR A 2 13.800 11.354 5.944 1.00 0.00 C
7
+ ATOM 38 CA CYS A 3 13.573 10.632 9.683 1.00 0.00 C
8
+ ATOM 48 CA CYS A 4 10.680 8.906 11.348 1.00 0.00 C
9
+ ATOM 58 CA PRO A 5 9.452 9.028 14.967 1.00 0.00 C
10
+ ATOM 72 CA SER A 6 8.667 5.337 15.289 1.00 0.00 C
11
+ ATOM 82 CA ILE A 7 8.948 2.068 13.346 1.00 0.00 C
12
+ ATOM 107 CA VAL A 8 5.374 2.026 12.194 1.00 0.00 C
13
+ ATOM 134 CA ALA A 9 5.645 5.648 11.058 1.00 0.00 C
14
+ ATOM 144 CA ARG A 10 8.491 4.521 8.779 1.00 0.00 C
15
+ ATOM 178 CA SER A 11 6.524 1.546 7.525 1.00 0.00 C
16
+ ATOM 188 CA ASN A 12 3.604 3.824 6.745 1.00 0.00 C
17
+ ATOM 202 CA PHE A 13 5.942 6.331 5.086 1.00 0.00 C
18
+ ATOM 222 CA ASN A 14 7.263 3.624 2.761 1.00 0.00 C
19
+ ATOM 236 CA VAL A 15 3.744 2.572 1.751 1.00 0.00 C
20
+ ATOM 252 CA CYS A 16 2.775 6.205 1.138 1.00 0.00 C
21
+ ATOM 262 CA ARG A 17 5.779 6.511 -1.184 1.00 0.00 C
22
+ ATOM 286 CA LEU A 18 4.915 3.480 -3.298 1.00 0.00 C
23
+ ATOM 305 CA PRO A 19 2.632 5.337 -5.774 1.00 0.00 C
24
+ ATOM 319 CA GLY A 20 5.215 8.141 -5.998 1.00 0.00 C
25
+ ATOM 326 CA THR A 21 3.668 10.548 -3.433 1.00 0.00 C
26
+ ATOM 339 CA SER A 22 5.988 13.420 -2.521 1.00 0.00 C
27
+ ATOM 354 CA GLU A 23 8.085 12.974 0.585 1.00 0.00 C
28
+ ATOM 369 CA ALA A 24 6.537 16.162 1.966 1.00 0.00 C
29
+ ATOM 379 CA ILE A 25 3.005 14.798 1.771 1.00 0.00 C
30
+ ATOM 403 CA CYS A 26 4.083 11.486 3.180 1.00 0.00 C
31
+ ATOM 413 CA ALA A 27 5.812 13.342 6.051 1.00 0.00 C
32
+ ATOM 423 CA THR A 28 2.751 15.196 7.191 1.00 0.00 C
33
+ ATOM 436 CA TYR A 29 0.695 12.058 6.670 1.00 0.00 C
34
+ ATOM 456 CA THR A 30 2.870 9.886 8.916 1.00 0.00 C
35
+ ATOM 469 CA GLY A 31 4.730 12.160 11.322 1.00 0.00 C
36
+ ATOM 476 CA CYS A 32 8.008 11.553 9.581 1.00 0.00 C
37
+ ATOM 486 CA ILE A 33 10.148 14.569 8.687 1.00 0.00 C
38
+ ATOM 505 CA ILE A 34 12.486 15.737 5.910 1.00 0.00 C
39
+ ATOM 529 CA ILE A 35 15.789 17.309 6.862 1.00 0.00 C
40
+ ATOM 548 CA PRO A 36 18.486 18.750 4.634 1.00 0.00 C
41
+ ATOM 562 CA GLY A 37 21.260 16.950 6.470 1.00 0.00 C
42
+ ATOM 569 CA ALA A 38 21.796 13.225 6.966 1.00 0.00 C
43
+ ATOM 579 CA THR A 39 21.844 12.956 10.763 1.00 0.00 C
44
+ ATOM 592 CA CYS A 40 18.443 12.197 12.212 1.00 0.00 C
45
+ ATOM 602 CA PRO A 41 17.904 13.208 15.859 1.00 0.00 C
46
+ ATOM 616 CA GLY A 42 17.243 10.798 18.724 1.00 0.00 C
47
+ ATOM 623 CA ASP A 43 13.516 11.493 18.710 1.00 0.00 C
48
+ ATOM 635 CA TYR A 44 13.245 10.686 14.994 1.00 0.00 C
49
+ ATOM 655 CA ALA A 45 15.390 7.610 15.230 1.00 0.00 C
50
+ ATOM 665 CA ASN A 46 13.473 5.311 12.853 1.00 0.00 C
51
+ TER 666 ASN A 46
52
+ ENDMDL
53
+ END
inputs/1ab1_A.martini.pdb ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ SSBOND 1 CYS A 3 CYS A 40
3
+ SSBOND 2 CYS A 4 CYS A 32
4
+ SSBOND 3 CYS A 16 CYS A 26
5
+ ATOM 1 BB THR A 1 16.114 13.359 4.638 1.00 0.00 C
6
+ ATOM 2 SC1 THR A 1 18.567 12.382 5.265 1.00 0.00 C
7
+ ATOM 3 BB THR A 2 14.571 10.773 6.439 1.00 0.00 C
8
+ ATOM 4 SC1 THR A 2 12.916 10.324 4.571 1.00 0.00 C
9
+ ATOM 5 BB CYS A 3 12.561 10.888 9.499 1.00 0.00 C
10
+ ATOM 6 SC1 CYS A 3 15.371 12.197 10.090 1.00 0.00 C
11
+ ATOM 7 BB CYS A 4 11.327 8.749 12.186 1.00 0.00 C
12
+ ATOM 8 SC1 CYS A 4 9.899 7.829 9.365 1.00 0.00 C
13
+ ATOM 9 BB PRO A 5 9.493 8.278 15.273 1.00 0.00 C
14
+ ATOM 10 SC1 PRO A 5 7.958 9.753 14.088 1.00 0.00 C
15
+ ATOM 11 BB SER A 6 8.775 5.365 14.191 1.00 0.00 C
16
+ ATOM 12 SC1 SER A 6 6.745 5.202 15.372 1.00 0.00 C
17
+ ATOM 13 BB ILE A 7 8.348 2.352 12.825 1.00 0.00 C
18
+ ATOM 14 SC1 ILE A 7 10.080 0.273 13.869 1.00 0.00 C
19
+ ATOM 15 BB VAL A 8 5.452 2.671 11.681 1.00 0.00 C
20
+ ATOM 16 SC1 VAL A 8 3.509 1.859 12.806 1.00 0.00 C
21
+ ATOM 17 BB ALA A 9 5.981 5.611 10.594 1.00 0.00 C
22
+ ATOM 18 BB ARG A 10 7.912 4.170 8.280 1.00 0.00 C
23
+ ATOM 19 SC1 ARG A 10 10.629 4.028 8.140 1.00 0.00 C
24
+ ATOM 20 SC2 ARG A 10 12.667 6.687 7.374 1.00 0.00 C
25
+ ATOM 21 BB SER A 11 6.105 2.073 7.014 1.00 0.00 C
26
+ ATOM 22 SC1 SER A 11 6.599 0.032 8.716 1.00 0.00 C
27
+ ATOM 23 BB ASN A 12 3.992 4.161 6.099 1.00 0.00 C
28
+ ATOM 24 SC1 ASN A 12 1.876 3.688 8.666 1.00 0.00 C
29
+ ATOM 25 BB PHE A 13 5.842 5.848 4.360 1.00 0.00 C
30
+ ATOM 26 SC1 PHE A 13 7.447 8.136 5.201 1.00 0.00 C
31
+ ATOM 27 SC2 PHE A 13 9.182 8.108 3.569 1.00 0.00 C
32
+ ATOM 28 SC3 PHE A 13 8.542 10.204 3.742 1.00 0.00 C
33
+ ATOM 29 BB ASN A 14 6.607 3.607 2.305 1.00 0.00 C
34
+ ATOM 30 SC1 ASN A 14 9.551 2.862 3.706 1.00 0.00 C
35
+ ATOM 31 BB VAL A 15 3.720 3.289 1.261 1.00 0.00 C
36
+ ATOM 32 SC1 VAL A 15 2.383 1.385 2.487 1.00 0.00 C
37
+ ATOM 33 BB CYS A 16 3.153 6.176 0.388 1.00 0.00 C
38
+ ATOM 34 SC1 CYS A 16 2.580 8.502 1.808 1.00 0.00 C
39
+ ATOM 35 BB ARG A 17 5.543 6.091 -1.807 1.00 0.00 C
40
+ ATOM 36 SC1 ARG A 17 7.582 7.633 -0.359 1.00 0.00 C
41
+ ATOM 37 SC2 ARG A 17 9.537 9.577 -2.330 1.00 0.00 C
42
+ ATOM 38 BB LEU A 18 4.753 3.945 -3.958 1.00 0.00 C
43
+ ATOM 39 SC1 LEU A 18 4.772 1.095 -2.228 1.00 0.00 C
44
+ ATOM 40 BB PRO A 19 3.063 5.956 -6.067 1.00 0.00 C
45
+ ATOM 41 SC1 PRO A 19 1.554 5.522 -4.254 1.00 0.00 C
46
+ ATOM 42 BB GLY A 20 4.975 8.797 -5.634 1.00 0.00 C
47
+ ATOM 43 BB THR A 21 4.679 10.401 -3.292 1.00 0.00 C
48
+ ATOM 44 SC1 THR A 21 2.322 10.035 -2.141 1.00 0.00 C
49
+ ATOM 45 BB SER A 22 5.609 12.932 -1.699 1.00 0.00 C
50
+ ATOM 46 SC1 SER A 22 6.192 15.371 -2.337 1.00 0.00 C
51
+ ATOM 47 BB GLU A 23 7.524 13.400 0.998 1.00 0.00 C
52
+ ATOM 48 SC1 GLU A 23 11.443 12.122 0.428 1.00 0.00 C
53
+ ATOM 49 BB ALA A 24 6.007 16.082 2.081 1.00 0.00 C
54
+ ATOM 50 BB ILE A 25 3.184 14.246 2.415 1.00 0.00 C
55
+ ATOM 51 SC1 ILE A 25 1.592 14.977 -0.117 1.00 0.00 C
56
+ ATOM 52 BB CYS A 26 4.196 11.776 3.955 1.00 0.00 C
57
+ ATOM 53 SC1 CYS A 26 4.467 9.886 1.459 1.00 0.00 C
58
+ ATOM 54 BB ALA A 27 5.380 13.523 6.349 1.00 0.00 C
59
+ ATOM 55 BB THR A 28 2.293 14.511 7.376 1.00 0.00 C
60
+ ATOM 56 SC1 THR A 28 2.168 16.693 6.097 1.00 0.00 C
61
+ ATOM 57 BB TYR A 29 0.897 11.715 7.400 1.00 0.00 C
62
+ ATOM 58 SC1 TYR A 29 -0.632 10.711 5.491 1.00 0.00 C
63
+ ATOM 59 SC2 TYR A 29 -0.725 8.411 4.855 1.00 0.00 C
64
+ ATOM 60 SC3 TYR A 29 -3.036 8.338 5.389 1.00 0.00 C
65
+ ATOM 61 BB THR A 30 3.126 10.179 9.587 1.00 0.00 C
66
+ ATOM 62 SC1 THR A 30 4.192 9.115 7.693 1.00 0.00 C
67
+ ATOM 63 BB GLY A 31 5.485 12.130 11.118 1.00 0.00 C
68
+ ATOM 64 BB CYS A 32 7.525 12.509 9.415 1.00 0.00 C
69
+ ATOM 65 SC1 CYS A 32 8.085 9.298 8.756 1.00 0.00 C
70
+ ATOM 66 BB ILE A 33 10.743 13.829 8.171 1.00 0.00 C
71
+ ATOM 67 SC1 ILE A 33 11.250 15.179 10.733 1.00 0.00 C
72
+ ATOM 68 BB ILE A 34 12.560 16.535 6.573 1.00 0.00 C
73
+ ATOM 69 SC1 ILE A 34 11.491 16.001 3.755 1.00 0.00 C
74
+ ATOM 70 BB ILE A 35 16.063 16.848 5.925 1.00 0.00 C
75
+ ATOM 71 SC1 ILE A 35 16.844 16.097 8.655 1.00 0.00 C
76
+ ATOM 72 BB PRO A 36 19.105 18.231 4.741 1.00 0.00 C
77
+ ATOM 73 SC1 PRO A 36 18.028 20.322 5.642 1.00 0.00 C
78
+ ATOM 74 BB GLY A 37 20.458 16.282 6.202 1.00 0.00 C
79
+ ATOM 75 BB ALA A 38 22.029 12.902 7.417 1.00 0.00 C
80
+ ATOM 76 BB THR A 39 21.061 13.537 10.897 1.00 0.00 C
81
+ ATOM 77 SC1 THR A 39 23.593 13.388 11.549 1.00 0.00 C
82
+ ATOM 78 BB CYS A 40 19.137 12.000 12.951 1.00 0.00 C
83
+ ATOM 79 SC1 CYS A 40 17.243 10.923 10.583 1.00 0.00 C
84
+ ATOM 80 BB PRO A 41 17.360 12.322 15.686 1.00 0.00 C
85
+ ATOM 81 SC1 PRO A 41 16.639 14.318 15.004 1.00 0.00 C
86
+ ATOM 82 BB GLY A 42 16.471 10.676 18.652 1.00 0.00 C
87
+ ATOM 83 BB ASP A 43 13.214 11.371 17.973 1.00 0.00 C
88
+ ATOM 84 SC1 ASP A 43 13.070 14.059 18.883 1.00 0.00 C
89
+ ATOM 85 BB TYR A 44 14.090 10.337 14.816 1.00 0.00 C
90
+ ATOM 86 SC1 TYR A 44 12.402 12.830 14.530 1.00 0.00 C
91
+ ATOM 87 SC2 TYR A 44 10.149 12.904 13.763 1.00 0.00 C
92
+ ATOM 88 SC3 TYR A 44 9.715 14.769 15.179 1.00 0.00 C
93
+ ATOM 89 BB ALA A 45 15.302 7.055 15.028 1.00 0.00 C
94
+ ATOM 90 BB ASN A 46 13.603 6.164 12.241 1.00 0.00 C
95
+ ATOM 91 SC1 ASN A 46 12.541 4.099 14.873 1.00 0.00 C
96
+ TER 92 ASN A 46
97
+ ENDMDL
98
+ END
inputs/1ab1_A.mc.pdb ADDED
@@ -0,0 +1,191 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ SSBOND 1 CYS A 3 CYS A 40
3
+ SSBOND 2 CYS A 4 CYS A 32
4
+ SSBOND 3 CYS A 16 CYS A 26
5
+ ATOM 1 N THR A 1 16.964 13.974 3.550 1.00 0.00 N
6
+ ATOM 2 CA THR A 1 16.911 12.715 4.354 1.00 0.00 C
7
+ ATOM 3 C THR A 1 15.617 12.680 5.067 1.00 0.00 C
8
+ ATOM 4 O THR A 1 15.135 13.741 5.535 1.00 0.00 O
9
+ ATOM 5 N THR A 2 15.050 11.498 5.182 1.00 0.00 N
10
+ ATOM 6 CA THR A 2 13.800 11.354 5.944 1.00 0.00 C
11
+ ATOM 7 C THR A 2 14.118 10.664 7.274 1.00 0.00 C
12
+ ATOM 8 O THR A 2 15.013 9.787 7.376 1.00 0.00 O
13
+ ATOM 9 N CYS A 3 13.427 11.137 8.281 1.00 0.00 N
14
+ ATOM 10 CA CYS A 3 13.573 10.632 9.683 1.00 0.00 C
15
+ ATOM 11 C CYS A 3 12.203 10.369 10.192 1.00 0.00 C
16
+ ATOM 12 O CYS A 3 11.304 11.202 9.989 1.00 0.00 O
17
+ ATOM 13 N CYS A 4 12.008 9.241 10.913 1.00 0.00 N
18
+ ATOM 14 CA CYS A 4 10.680 8.906 11.348 1.00 0.00 C
19
+ ATOM 15 C CYS A 4 10.653 8.718 12.890 1.00 0.00 C
20
+ ATOM 16 O CYS A 4 11.636 8.232 13.477 1.00 0.00 O
21
+ ATOM 17 N PRO A 5 9.523 9.074 13.514 1.00 0.00 N
22
+ ATOM 18 CA PRO A 5 9.452 9.028 14.967 1.00 0.00 C
23
+ ATOM 19 C PRO A 5 9.332 7.648 15.601 1.00 0.00 C
24
+ ATOM 20 O PRO A 5 9.619 7.492 16.798 1.00 0.00 O
25
+ ATOM 21 N SER A 6 8.843 6.697 14.807 1.00 0.00 N
26
+ ATOM 22 CA SER A 6 8.667 5.337 15.289 1.00 0.00 C
27
+ ATOM 23 C SER A 6 8.826 4.406 14.080 1.00 0.00 C
28
+ ATOM 24 O SER A 6 8.772 4.843 12.923 1.00 0.00 O
29
+ ATOM 25 N ILE A 7 8.861 3.112 14.380 1.00 0.00 N
30
+ ATOM 26 CA ILE A 7 8.948 2.068 13.346 1.00 0.00 C
31
+ ATOM 27 C ILE A 7 7.725 2.088 12.438 1.00 0.00 C
32
+ ATOM 28 O ILE A 7 7.890 2.069 11.213 1.00 0.00 O
33
+ ATOM 29 N VAL A 8 6.557 2.085 13.039 1.00 0.00 N
34
+ ATOM 30 CA VAL A 8 5.374 2.026 12.194 1.00 0.00 C
35
+ ATOM 31 C VAL A 8 5.190 3.318 11.351 1.00 0.00 C
36
+ ATOM 32 O VAL A 8 4.676 3.227 10.212 1.00 0.00 O
37
+ ATOM 33 N ALA A 9 5.683 4.414 11.850 1.00 0.00 N
38
+ ATOM 34 CA ALA A 9 5.645 5.648 11.058 1.00 0.00 C
39
+ ATOM 35 C ALA A 9 6.474 5.468 9.778 1.00 0.00 C
40
+ ATOM 36 O ALA A 9 6.047 5.861 8.681 1.00 0.00 O
41
+ ATOM 37 N ARG A 10 7.641 4.855 9.956 1.00 0.00 N
42
+ ATOM 38 CA ARG A 10 8.491 4.521 8.779 1.00 0.00 C
43
+ ATOM 39 C ARG A 10 7.794 3.557 7.840 1.00 0.00 C
44
+ ATOM 40 O ARG A 10 7.806 3.748 6.612 1.00 0.00 O
45
+ ATOM 41 N SER A 11 7.224 2.499 8.390 1.00 0.00 N
46
+ ATOM 42 CA SER A 11 6.524 1.546 7.525 1.00 0.00 C
47
+ ATOM 43 C SER A 11 5.418 2.215 6.717 1.00 0.00 C
48
+ ATOM 44 O SER A 11 5.249 1.974 5.505 1.00 0.00 O
49
+ ATOM 45 N ASN A 12 4.655 3.072 7.407 1.00 0.00 N
50
+ ATOM 46 CA ASN A 12 3.604 3.824 6.745 1.00 0.00 C
51
+ ATOM 47 C ASN A 12 4.150 4.797 5.700 1.00 0.00 C
52
+ ATOM 48 O ASN A 12 3.537 4.954 4.628 1.00 0.00 O
53
+ ATOM 49 N PHE A 13 5.248 5.433 6.024 1.00 0.00 N
54
+ ATOM 50 CA PHE A 13 5.942 6.331 5.086 1.00 0.00 C
55
+ ATOM 51 C PHE A 13 6.258 5.590 3.779 1.00 0.00 C
56
+ ATOM 52 O PHE A 13 5.990 6.074 2.638 1.00 0.00 O
57
+ ATOM 53 N ASN A 14 6.888 4.403 3.944 1.00 0.00 N
58
+ ATOM 54 CA ASN A 14 7.263 3.624 2.761 1.00 0.00 C
59
+ ATOM 55 C ASN A 14 6.099 3.183 1.920 1.00 0.00 C
60
+ ATOM 56 O ASN A 14 6.203 3.176 0.665 1.00 0.00 O
61
+ ATOM 57 N VAL A 15 4.956 2.890 2.535 1.00 0.00 N
62
+ ATOM 58 CA VAL A 15 3.744 2.572 1.751 1.00 0.00 C
63
+ ATOM 59 C VAL A 15 3.246 3.822 1.015 1.00 0.00 C
64
+ ATOM 60 O VAL A 15 2.904 3.792 -0.174 1.00 0.00 O
65
+ ATOM 61 N CYS A 16 3.172 4.941 1.753 1.00 0.00 N
66
+ ATOM 62 CA CYS A 16 2.775 6.205 1.138 1.00 0.00 C
67
+ ATOM 63 C CYS A 16 3.606 6.530 -0.126 1.00 0.00 C
68
+ ATOM 64 O CYS A 16 3.056 7.047 -1.122 1.00 0.00 O
69
+ ATOM 65 N ARG A 17 4.874 6.209 -0.068 1.00 0.00 N
70
+ ATOM 66 CA ARG A 17 5.779 6.511 -1.184 1.00 0.00 C
71
+ ATOM 67 C ARG A 17 5.580 5.626 -2.405 1.00 0.00 C
72
+ ATOM 68 O ARG A 17 5.943 6.032 -3.507 1.00 0.00 O
73
+ ATOM 69 N LEU A 18 4.966 4.437 -2.194 1.00 0.00 N
74
+ ATOM 70 CA LEU A 18 4.915 3.480 -3.298 1.00 0.00 C
75
+ ATOM 71 C LEU A 18 4.267 4.041 -4.578 1.00 0.00 C
76
+ ATOM 72 O LEU A 18 4.804 3.777 -5.697 1.00 0.00 O
77
+ ATOM 73 N PRO A 19 3.191 4.774 -4.549 1.00 0.00 N
78
+ ATOM 74 CA PRO A 19 2.632 5.337 -5.774 1.00 0.00 C
79
+ ATOM 75 C PRO A 19 3.380 6.530 -6.329 1.00 0.00 C
80
+ ATOM 76 O PRO A 19 3.036 7.025 -7.419 1.00 0.00 O
81
+ ATOM 77 N GLY A 20 4.385 7.010 -5.587 1.00 0.00 N
82
+ ATOM 78 CA GLY A 20 5.215 8.141 -5.998 1.00 0.00 C
83
+ ATOM 79 C GLY A 20 4.881 9.460 -5.286 1.00 0.00 C
84
+ ATOM 80 O GLY A 20 5.399 10.501 -5.709 1.00 0.00 O
85
+ ATOM 81 N THR A 21 4.025 9.398 -4.254 1.00 0.00 N
86
+ ATOM 82 CA THR A 21 3.668 10.548 -3.433 1.00 0.00 C
87
+ ATOM 83 C THR A 21 4.937 11.268 -2.988 1.00 0.00 C
88
+ ATOM 84 O THR A 21 5.886 10.632 -2.523 1.00 0.00 O
89
+ ATOM 85 N SER A 22 4.885 12.600 -3.031 1.00 0.00 N
90
+ ATOM 86 CA SER A 22 5.988 13.420 -2.521 1.00 0.00 C
91
+ ATOM 87 C SER A 22 6.355 13.048 -1.102 1.00 0.00 C
92
+ ATOM 88 O SER A 22 5.495 12.762 -0.268 1.00 0.00 O
93
+ ATOM 89 N GLU A 23 7.655 13.108 -0.829 1.00 0.00 N
94
+ ATOM 90 CA GLU A 23 8.085 12.974 0.585 1.00 0.00 C
95
+ ATOM 91 C GLU A 23 7.375 13.950 1.526 1.00 0.00 C
96
+ ATOM 92 O GLU A 23 7.052 13.560 2.662 1.00 0.00 O
97
+ ATOM 93 N ALA A 24 7.148 15.182 1.059 1.00 0.00 N
98
+ ATOM 94 CA ALA A 24 6.537 16.162 1.966 1.00 0.00 C
99
+ ATOM 95 C ALA A 24 5.137 15.776 2.367 1.00 0.00 C
100
+ ATOM 96 O ALA A 24 4.735 15.971 3.532 1.00 0.00 O
101
+ ATOM 97 N ILE A 25 4.329 15.256 1.435 1.00 0.00 N
102
+ ATOM 98 CA ILE A 25 3.005 14.798 1.771 1.00 0.00 C
103
+ ATOM 99 C ILE A 25 3.062 13.560 2.694 1.00 0.00 C
104
+ ATOM 100 O ILE A 25 2.311 13.417 3.660 1.00 0.00 O
105
+ ATOM 101 N CYS A 26 4.013 12.678 2.354 1.00 0.00 N
106
+ ATOM 102 CA CYS A 26 4.083 11.486 3.180 1.00 0.00 C
107
+ ATOM 103 C CYS A 26 4.529 11.821 4.621 1.00 0.00 C
108
+ ATOM 104 O CYS A 26 4.174 11.111 5.587 1.00 0.00 O
109
+ ATOM 105 N ALA A 27 5.362 12.851 4.739 1.00 0.00 N
110
+ ATOM 106 CA ALA A 27 5.812 13.342 6.051 1.00 0.00 C
111
+ ATOM 107 C ALA A 27 4.649 13.816 6.909 1.00 0.00 C
112
+ ATOM 108 O ALA A 27 4.466 13.361 8.057 1.00 0.00 O
113
+ ATOM 109 N THR A 28 3.820 14.730 6.379 1.00 0.00 N
114
+ ATOM 110 CA THR A 28 2.751 15.196 7.191 1.00 0.00 C
115
+ ATOM 111 C THR A 28 1.685 14.093 7.443 1.00 0.00 C
116
+ ATOM 112 O THR A 28 0.965 14.087 8.454 1.00 0.00 O
117
+ ATOM 113 N TYR A 29 1.652 13.136 6.523 1.00 0.00 N
118
+ ATOM 114 CA TYR A 29 0.695 12.058 6.670 1.00 0.00 C
119
+ ATOM 115 C TYR A 29 1.071 11.120 7.832 1.00 0.00 C
120
+ ATOM 116 O TYR A 29 0.170 10.575 8.488 1.00 0.00 O
121
+ ATOM 117 N THR A 30 2.379 10.893 7.997 1.00 0.00 N
122
+ ATOM 118 CA THR A 30 2.870 9.886 8.916 1.00 0.00 C
123
+ ATOM 119 C THR A 30 3.519 10.362 10.215 1.00 0.00 C
124
+ ATOM 120 O THR A 30 3.687 9.566 11.146 1.00 0.00 O
125
+ ATOM 121 N GLY A 31 3.930 11.629 10.199 1.00 0.00 N
126
+ ATOM 122 CA GLY A 31 4.730 12.160 11.322 1.00 0.00 C
127
+ ATOM 123 C GLY A 31 6.206 12.086 11.070 1.00 0.00 C
128
+ ATOM 124 O GLY A 31 6.967 12.580 11.911 1.00 0.00 O
129
+ ATOM 125 N CYS A 32 6.607 11.472 9.956 1.00 0.00 N
130
+ ATOM 126 CA CYS A 32 8.008 11.553 9.581 1.00 0.00 C
131
+ ATOM 127 C CYS A 32 8.345 13.003 9.174 1.00 0.00 C
132
+ ATOM 128 O CYS A 32 7.446 13.847 9.004 1.00 0.00 O
133
+ ATOM 129 N ILE A 33 9.637 13.252 9.040 1.00 0.00 N
134
+ ATOM 130 CA ILE A 33 10.148 14.569 8.687 1.00 0.00 C
135
+ ATOM 131 C ILE A 33 11.209 14.452 7.608 1.00 0.00 C
136
+ ATOM 132 O ILE A 33 11.839 13.391 7.388 1.00 0.00 O
137
+ ATOM 133 N ILE A 34 11.426 15.582 6.911 1.00 0.00 N
138
+ ATOM 134 CA ILE A 34 12.486 15.737 5.910 1.00 0.00 C
139
+ ATOM 135 C ILE A 34 13.470 16.738 6.437 1.00 0.00 C
140
+ ATOM 136 O ILE A 34 13.033 17.834 6.853 1.00 0.00 O
141
+ ATOM 137 N ILE A 35 14.749 16.368 6.445 1.00 0.00 N
142
+ ATOM 138 CA ILE A 35 15.789 17.309 6.862 1.00 0.00 C
143
+ ATOM 139 C ILE A 35 16.776 17.474 5.716 1.00 0.00 C
144
+ ATOM 140 O ILE A 35 16.949 16.528 4.919 1.00 0.00 O
145
+ ATOM 141 N PRO A 36 17.500 18.590 5.692 1.00 0.00 N
146
+ ATOM 142 CA PRO A 36 18.486 18.750 4.634 1.00 0.00 C
147
+ ATOM 143 C PRO A 36 19.749 17.969 4.860 1.00 0.00 C
148
+ ATOM 144 O PRO A 36 20.493 17.725 3.899 1.00 0.00 O
149
+ ATOM 145 N GLY A 37 20.048 17.720 6.144 1.00 0.00 N
150
+ ATOM 146 CA GLY A 37 21.260 16.950 6.470 1.00 0.00 C
151
+ ATOM 147 C GLY A 37 20.950 15.447 6.407 1.00 0.00 C
152
+ ATOM 148 O GLY A 37 19.910 15.051 5.860 1.00 0.00 O
153
+ ATOM 149 N ALA A 38 21.921 14.699 6.948 1.00 0.00 N
154
+ ATOM 150 CA ALA A 38 21.796 13.225 6.966 1.00 0.00 C
155
+ ATOM 151 C ALA A 38 21.760 12.594 8.339 1.00 0.00 C
156
+ ATOM 152 O ALA A 38 21.731 11.356 8.416 1.00 0.00 O
157
+ ATOM 153 N THR A 39 21.731 13.436 9.377 1.00 0.00 N
158
+ ATOM 154 CA THR A 39 21.844 12.956 10.763 1.00 0.00 C
159
+ ATOM 155 C THR A 39 20.537 13.181 11.479 1.00 0.00 C
160
+ ATOM 156 O THR A 39 20.228 14.281 11.997 1.00 0.00 O
161
+ ATOM 157 N CYS A 40 19.716 12.124 11.531 1.00 0.00 N
162
+ ATOM 158 CA CYS A 40 18.443 12.197 12.212 1.00 0.00 C
163
+ ATOM 159 C CYS A 40 18.632 12.283 13.732 1.00 0.00 C
164
+ ATOM 160 O CYS A 40 19.477 11.575 14.277 1.00 0.00 O
165
+ ATOM 161 N PRO A 41 17.806 13.078 14.390 1.00 0.00 N
166
+ ATOM 162 CA PRO A 41 17.904 13.208 15.859 1.00 0.00 C
167
+ ATOM 163 C PRO A 41 17.335 12.004 16.593 1.00 0.00 C
168
+ ATOM 164 O PRO A 41 16.580 11.235 16.009 1.00 0.00 O
169
+ ATOM 165 N GLY A 42 17.621 11.960 17.887 1.00 0.00 N
170
+ ATOM 166 CA GLY A 42 17.243 10.798 18.724 1.00 0.00 C
171
+ ATOM 167 C GLY A 42 15.754 10.567 18.845 1.00 0.00 C
172
+ ATOM 168 O GLY A 42 15.313 9.427 19.147 1.00 0.00 O
173
+ ATOM 169 N ASP A 43 14.965 11.636 18.653 1.00 0.00 N
174
+ ATOM 170 CA ASP A 43 13.516 11.493 18.710 1.00 0.00 C
175
+ ATOM 171 C ASP A 43 12.833 11.234 17.331 1.00 0.00 C
176
+ ATOM 172 O ASP A 43 11.608 11.086 17.287 1.00 0.00 O
177
+ ATOM 173 N TYR A 44 13.678 11.149 16.321 1.00 0.00 N
178
+ ATOM 174 CA TYR A 44 13.245 10.686 14.994 1.00 0.00 C
179
+ ATOM 175 C TYR A 44 14.250 9.639 14.507 1.00 0.00 C
180
+ ATOM 176 O TYR A 44 14.936 9.825 13.497 1.00 0.00 O
181
+ ATOM 177 N ALA A 45 14.315 8.586 15.319 1.00 0.00 N
182
+ ATOM 178 CA ALA A 45 15.390 7.610 15.230 1.00 0.00 C
183
+ ATOM 179 C ALA A 45 15.141 6.463 14.236 1.00 0.00 C
184
+ ATOM 180 O ALA A 45 16.082 5.694 13.983 1.00 0.00 O
185
+ ATOM 181 N ASN A 46 13.954 6.416 13.695 1.00 0.00 N
186
+ ATOM 182 CA ASN A 46 13.473 5.311 12.853 1.00 0.00 C
187
+ ATOM 183 C ASN A 46 13.234 5.730 11.404 1.00 0.00 C
188
+ ATOM 184 O ASN A 46 13.687 6.853 11.033 1.00 0.00 O
189
+ TER 185 ASN A 46
190
+ ENDMDL
191
+ END
inputs/1ab1_A.primo.pdb ADDED
@@ -0,0 +1,228 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ SSBOND 1 CYS A 3 CYS A 40
3
+ SSBOND 2 CYS A 4 CYS A 32
4
+ SSBOND 3 CYS A 16 CYS A 26
5
+ ATOM 1 N THR A 1 16.964 13.974 3.550 1.00 0.00 N
6
+ ATOM 2 CA THR A 1 16.911 12.715 4.354 1.00 0.00 C
7
+ ATOM 3 CO THR A 1 15.376 13.210 5.301 1.00 0.00 C
8
+ ATOM 4 SC1 THR A 1 18.670 12.776 4.930 1.00 0.00 S
9
+ ATOM 5 SC2 THR A 1 18.131 11.440 6.179 1.00 0.00 S
10
+ ATOM 6 N THR A 2 15.050 11.498 5.182 1.00 0.00 N
11
+ ATOM 7 CA THR A 2 13.800 11.354 5.944 1.00 0.00 C
12
+ ATOM 8 CO THR A 2 14.566 10.226 7.325 1.00 0.00 C
13
+ ATOM 9 SC1 THR A 2 13.074 9.985 4.927 1.00 0.00 S
14
+ ATOM 10 SC2 THR A 2 12.451 11.323 3.797 1.00 0.00 S
15
+ ATOM 11 N CYS A 3 13.427 11.137 8.281 1.00 0.00 N
16
+ ATOM 12 CA CYS A 3 13.573 10.632 9.683 1.00 0.00 C
17
+ ATOM 13 CO CYS A 3 11.753 10.786 10.090 1.00 0.00 C
18
+ ATOM 14 SC1 CYS A 3 15.033 12.024 10.240 1.00 0.00 S
19
+ ATOM 15 N CYS A 4 12.008 9.241 10.913 1.00 0.00 N
20
+ ATOM 16 CA CYS A 4 10.680 8.906 11.348 1.00 0.00 C
21
+ ATOM 17 CO CYS A 4 11.144 8.475 13.184 1.00 0.00 C
22
+ ATOM 18 SC1 CYS A 4 9.977 7.775 9.762 1.00 0.00 S
23
+ ATOM 19 N PRO A 5 9.523 9.074 13.514 1.00 0.00 N
24
+ ATOM 20 CA PRO A 5 9.452 9.028 14.967 1.00 0.00 C
25
+ ATOM 21 CO PRO A 5 9.476 7.570 16.200 1.00 0.00 C
26
+ ATOM 22 SC1 PRO A 5 7.958 9.753 14.088 1.00 0.00 S
27
+ ATOM 23 N SER A 6 8.843 6.697 14.807 1.00 0.00 N
28
+ ATOM 24 CA SER A 6 8.667 5.337 15.289 1.00 0.00 C
29
+ ATOM 25 CO SER A 6 8.799 4.624 13.502 1.00 0.00 C
30
+ ATOM 26 SC1 SER A 6 6.819 5.197 15.443 1.00 0.00 S
31
+ ATOM 27 N ILE A 7 8.861 3.112 14.380 1.00 0.00 N
32
+ ATOM 28 CA ILE A 7 8.948 2.068 13.346 1.00 0.00 C
33
+ ATOM 29 CO ILE A 7 7.807 2.079 11.825 1.00 0.00 C
34
+ ATOM 30 SC1 ILE A 7 9.072 -0.400 12.934 1.00 0.00 S
35
+ ATOM 31 SC2 ILE A 7 11.056 0.399 14.276 1.00 0.00 S
36
+ ATOM 32 N VAL A 8 6.557 2.085 13.039 1.00 0.00 N
37
+ ATOM 33 CA VAL A 8 5.374 2.026 12.194 1.00 0.00 C
38
+ ATOM 34 CO VAL A 8 4.933 3.273 10.781 1.00 0.00 C
39
+ ATOM 35 SC1 VAL A 8 3.712 2.278 13.238 1.00 0.00 S
40
+ ATOM 36 SC2 VAL A 8 3.583 1.358 12.432 1.00 0.00 S
41
+ ATOM 37 N ALA A 9 5.683 4.414 11.850 1.00 0.00 N
42
+ ATOM 38 CA ALA A 9 5.645 5.648 11.058 1.00 0.00 C
43
+ ATOM 39 CO ALA A 9 6.260 5.665 9.229 1.00 0.00 C
44
+ ATOM 40 SC1 ALA A 9 6.063 6.882 11.859 1.00 0.00 S
45
+ ATOM 41 N ARG A 10 7.641 4.855 9.956 1.00 0.00 N
46
+ ATOM 42 CA ARG A 10 8.491 4.521 8.779 1.00 0.00 C
47
+ ATOM 43 CO ARG A 10 7.800 3.652 7.226 1.00 0.00 C
48
+ ATOM 44 SC1 ARG A 10 10.305 3.744 8.625 1.00 0.00 S
49
+ ATOM 45 SC2 ARG A 10 11.276 4.598 7.171 1.00 0.00 S
50
+ ATOM 46 SC3 ARG A 10 12.142 5.532 7.882 1.00 0.00 S
51
+ ATOM 47 SC4 ARG A 10 12.387 7.019 6.119 1.00 0.00 S
52
+ ATOM 48 SC5 ARG A 10 13.420 7.420 8.126 1.00 0.00 S
53
+ ATOM 49 N SER A 11 7.224 2.499 8.390 1.00 0.00 N
54
+ ATOM 50 CA SER A 11 6.524 1.546 7.525 1.00 0.00 C
55
+ ATOM 51 CO SER A 11 5.333 2.095 6.111 1.00 0.00 C
56
+ ATOM 52 SC1 SER A 11 6.522 0.078 8.668 1.00 0.00 S
57
+ ATOM 53 N ASN A 12 4.655 3.072 7.407 1.00 0.00 N
58
+ ATOM 54 CA ASN A 12 3.604 3.824 6.745 1.00 0.00 C
59
+ ATOM 55 CO ASN A 12 3.844 4.876 5.164 1.00 0.00 C
60
+ ATOM 56 SC1 ASN A 12 2.768 4.573 7.765 1.00 0.00 S
61
+ ATOM 57 SC2 ASN A 12 1.750 3.104 8.413 1.00 0.00 S
62
+ ATOM 58 SC3 ASN A 12 1.482 4.163 9.783 1.00 0.00 S
63
+ ATOM 59 N PHE A 13 5.248 5.433 6.024 1.00 0.00 N
64
+ ATOM 60 CA PHE A 13 5.942 6.331 5.086 1.00 0.00 C
65
+ ATOM 61 CO PHE A 13 6.124 5.832 3.209 1.00 0.00 C
66
+ ATOM 62 SC1 PHE A 13 7.491 7.476 5.289 1.00 0.00 S
67
+ ATOM 63 SC2 PHE A 13 8.024 10.325 4.205 1.00 0.00 S
68
+ ATOM 64 SC3 PHE A 13 9.461 8.635 3.204 1.00 0.00 S
69
+ ATOM 65 N ASN A 14 6.888 4.403 3.944 1.00 0.00 N
70
+ ATOM 66 CA ASN A 14 7.263 3.624 2.761 1.00 0.00 C
71
+ ATOM 67 CO ASN A 14 6.151 3.180 1.293 1.00 0.00 C
72
+ ATOM 68 SC1 ASN A 14 8.154 2.450 3.201 1.00 0.00 S
73
+ ATOM 69 SC2 ASN A 14 9.761 3.428 3.468 1.00 0.00 S
74
+ ATOM 70 SC3 ASN A 14 10.138 2.083 4.511 1.00 0.00 S
75
+ ATOM 71 N VAL A 15 4.956 2.890 2.535 1.00 0.00 N
76
+ ATOM 72 CA VAL A 15 3.744 2.572 1.751 1.00 0.00 C
77
+ ATOM 73 CO VAL A 15 3.075 3.807 0.420 1.00 0.00 C
78
+ ATOM 74 SC1 VAL A 15 2.016 1.841 2.232 1.00 0.00 S
79
+ ATOM 75 SC2 VAL A 15 2.896 1.173 2.796 1.00 0.00 S
80
+ ATOM 76 N CYS A 16 3.172 4.941 1.753 1.00 0.00 N
81
+ ATOM 77 CA CYS A 16 2.775 6.205 1.138 1.00 0.00 C
82
+ ATOM 78 CO CYS A 16 3.331 6.788 -0.624 1.00 0.00 C
83
+ ATOM 79 SC1 CYS A 16 2.659 8.120 1.937 1.00 0.00 S
84
+ ATOM 80 N ARG A 17 4.874 6.209 -0.068 1.00 0.00 N
85
+ ATOM 81 CA ARG A 17 5.779 6.511 -1.184 1.00 0.00 C
86
+ ATOM 82 CO ARG A 17 5.761 5.829 -2.956 1.00 0.00 C
87
+ ATOM 83 SC1 ARG A 17 7.431 7.013 -0.252 1.00 0.00 S
88
+ ATOM 84 SC2 ARG A 17 7.882 8.874 -0.572 1.00 0.00 S
89
+ ATOM 85 SC3 ARG A 17 9.145 8.817 -1.260 1.00 0.00 S
90
+ ATOM 86 SC4 ARG A 17 8.637 10.366 -2.892 1.00 0.00 S
91
+ ATOM 87 SC5 ARG A 17 10.761 9.510 -2.753 1.00 0.00 S
92
+ ATOM 88 N LEU A 18 4.966 4.437 -2.194 1.00 0.00 N
93
+ ATOM 89 CA LEU A 18 4.915 3.480 -3.298 1.00 0.00 C
94
+ ATOM 90 CO LEU A 18 4.535 3.909 -5.138 1.00 0.00 C
95
+ ATOM 91 SC1 LEU A 18 4.135 2.222 -2.884 1.00 0.00 S
96
+ ATOM 92 SC2 LEU A 18 4.404 0.734 -1.730 1.00 0.00 S
97
+ ATOM 93 SC3 LEU A 18 5.522 0.979 -2.260 1.00 0.00 S
98
+ ATOM 94 N PRO A 19 3.191 4.774 -4.549 1.00 0.00 N
99
+ ATOM 95 CA PRO A 19 2.632 5.337 -5.774 1.00 0.00 C
100
+ ATOM 96 CO PRO A 19 3.208 6.778 -6.874 1.00 0.00 C
101
+ ATOM 97 SC1 PRO A 19 1.554 5.522 -4.254 1.00 0.00 S
102
+ ATOM 98 N GLY A 20 4.385 7.010 -5.587 1.00 0.00 N
103
+ ATOM 99 CA GLY A 20 5.215 8.141 -5.998 1.00 0.00 C
104
+ ATOM 100 CO GLY A 20 5.140 9.980 -5.497 1.00 0.00 C
105
+ ATOM 101 N THR A 21 4.025 9.398 -4.254 1.00 0.00 N
106
+ ATOM 102 CA THR A 21 3.668 10.548 -3.433 1.00 0.00 C
107
+ ATOM 103 CO THR A 21 5.411 10.950 -2.756 1.00 0.00 C
108
+ ATOM 104 SC1 THR A 21 2.425 9.592 -2.395 1.00 0.00 S
109
+ ATOM 105 SC2 THR A 21 2.250 11.223 -1.487 1.00 0.00 S
110
+ ATOM 106 N SER A 22 4.885 12.600 -3.031 1.00 0.00 N
111
+ ATOM 107 CA SER A 22 5.988 13.420 -2.521 1.00 0.00 C
112
+ ATOM 108 CO SER A 22 5.925 12.905 -0.685 1.00 0.00 C
113
+ ATOM 109 SC1 SER A 22 6.118 15.311 -2.367 1.00 0.00 S
114
+ ATOM 110 N GLU A 23 7.655 13.108 -0.829 1.00 0.00 N
115
+ ATOM 111 CA GLU A 23 8.085 12.974 0.585 1.00 0.00 C
116
+ ATOM 112 CO GLU A 23 7.214 13.755 2.094 1.00 0.00 C
117
+ ATOM 113 SC1 GLU A 23 9.958 12.536 0.428 1.00 0.00 S
118
+ ATOM 114 SC2 GLU A 23 12.099 12.441 0.558 1.00 0.00 S
119
+ ATOM 115 SC3 GLU A 23 12.116 11.382 0.274 1.00 0.00 S
120
+ ATOM 116 N ALA A 24 7.148 15.182 1.059 1.00 0.00 N
121
+ ATOM 117 CA ALA A 24 6.537 16.162 1.966 1.00 0.00 C
122
+ ATOM 118 CO ALA A 24 4.936 15.873 2.950 1.00 0.00 C
123
+ ATOM 119 SC1 ALA A 24 6.579 17.557 1.315 1.00 0.00 S
124
+ ATOM 120 N ILE A 25 4.329 15.256 1.435 1.00 0.00 N
125
+ ATOM 121 CA ILE A 25 3.005 14.798 1.771 1.00 0.00 C
126
+ ATOM 122 CO ILE A 25 2.687 13.489 3.177 1.00 0.00 C
127
+ ATOM 123 SC1 ILE A 25 0.920 13.713 0.808 1.00 0.00 S
128
+ ATOM 124 SC2 ILE A 25 1.635 15.840 -0.891 1.00 0.00 S
129
+ ATOM 125 N CYS A 26 4.013 12.678 2.354 1.00 0.00 N
130
+ ATOM 126 CA CYS A 26 4.083 11.486 3.180 1.00 0.00 C
131
+ ATOM 127 CO CYS A 26 4.352 11.466 5.104 1.00 0.00 C
132
+ ATOM 128 SC1 CYS A 26 4.628 10.038 1.806 1.00 0.00 S
133
+ ATOM 129 N ALA A 27 5.362 12.851 4.739 1.00 0.00 N
134
+ ATOM 130 CA ALA A 27 5.812 13.342 6.051 1.00 0.00 C
135
+ ATOM 131 CO ALA A 27 4.557 13.589 7.483 1.00 0.00 C
136
+ ATOM 132 SC1 ALA A 27 6.883 14.439 5.887 1.00 0.00 S
137
+ ATOM 133 N THR A 28 3.820 14.730 6.379 1.00 0.00 N
138
+ ATOM 134 CA THR A 28 2.751 15.196 7.191 1.00 0.00 C
139
+ ATOM 135 CO THR A 28 1.325 14.090 7.948 1.00 0.00 C
140
+ ATOM 136 SC1 THR A 28 1.867 16.299 5.946 1.00 0.00 S
141
+ ATOM 137 SC2 THR A 28 2.928 17.660 6.674 1.00 0.00 S
142
+ ATOM 138 N TYR A 29 1.652 13.136 6.523 1.00 0.00 N
143
+ ATOM 139 CA TYR A 29 0.695 12.058 6.670 1.00 0.00 C
144
+ ATOM 140 CO TYR A 29 0.620 10.847 8.160 1.00 0.00 C
145
+ ATOM 141 SC1 TYR A 29 0.016 10.763 5.324 1.00 0.00 S
146
+ ATOM 142 SC2 TYR A 29 -2.832 9.604 5.690 1.00 0.00 S
147
+ ATOM 143 SC3 TYR A 29 -1.266 7.971 4.862 1.00 0.00 S
148
+ ATOM 144 SC4 TYR A 29 -3.511 7.313 5.238 1.00 0.00 S
149
+ ATOM 145 N THR A 30 2.379 10.893 7.997 1.00 0.00 N
150
+ ATOM 146 CA THR A 30 2.870 9.886 8.916 1.00 0.00 C
151
+ ATOM 147 CO THR A 30 3.603 9.964 10.680 1.00 0.00 C
152
+ ATOM 148 SC1 THR A 30 4.478 9.416 8.012 1.00 0.00 S
153
+ ATOM 149 SC2 THR A 30 3.343 8.274 7.009 1.00 0.00 S
154
+ ATOM 150 N GLY A 31 3.930 11.629 10.199 1.00 0.00 N
155
+ ATOM 151 CA GLY A 31 4.730 12.160 11.322 1.00 0.00 C
156
+ ATOM 152 CO GLY A 31 6.586 12.333 11.490 1.00 0.00 C
157
+ ATOM 153 N CYS A 32 6.607 11.472 9.956 1.00 0.00 N
158
+ ATOM 154 CA CYS A 32 8.008 11.553 9.581 1.00 0.00 C
159
+ ATOM 155 CO CYS A 32 7.896 13.425 9.089 1.00 0.00 C
160
+ ATOM 156 SC1 CYS A 32 8.165 9.691 8.665 1.00 0.00 S
161
+ ATOM 157 N ILE A 33 9.637 13.252 9.040 1.00 0.00 N
162
+ ATOM 158 CA ILE A 33 10.148 14.569 8.687 1.00 0.00 C
163
+ ATOM 159 CO ILE A 33 11.524 13.921 7.498 1.00 0.00 C
164
+ ATOM 160 SC1 ILE A 33 9.643 15.432 10.953 1.00 0.00 S
165
+ ATOM 161 SC2 ILE A 33 12.306 14.992 11.028 1.00 0.00 S
166
+ ATOM 162 N ILE A 34 11.426 15.582 6.911 1.00 0.00 N
167
+ ATOM 163 CA ILE A 34 12.486 15.737 5.910 1.00 0.00 C
168
+ ATOM 164 CO ILE A 34 13.252 17.286 6.645 1.00 0.00 C
169
+ ATOM 165 SC1 ILE A 34 13.097 16.354 3.565 1.00 0.00 S
170
+ ATOM 166 SC2 ILE A 34 10.450 15.700 3.442 1.00 0.00 S
171
+ ATOM 167 N ILE A 35 14.749 16.368 6.445 1.00 0.00 N
172
+ ATOM 168 CA ILE A 35 15.789 17.309 6.862 1.00 0.00 C
173
+ ATOM 169 CO ILE A 35 16.862 17.001 5.318 1.00 0.00 C
174
+ ATOM 170 SC1 ILE A 35 15.525 16.833 9.308 1.00 0.00 S
175
+ ATOM 171 SC2 ILE A 35 17.670 15.349 8.580 1.00 0.00 S
176
+ ATOM 172 N PRO A 36 17.500 18.590 5.692 1.00 0.00 N
177
+ ATOM 173 CA PRO A 36 18.486 18.750 4.634 1.00 0.00 C
178
+ ATOM 174 CO PRO A 36 20.121 17.847 4.380 1.00 0.00 C
179
+ ATOM 175 SC1 PRO A 36 18.028 20.322 5.642 1.00 0.00 S
180
+ ATOM 176 N GLY A 37 20.048 17.720 6.144 1.00 0.00 N
181
+ ATOM 177 CA GLY A 37 21.260 16.950 6.470 1.00 0.00 C
182
+ ATOM 178 CO GLY A 37 20.430 15.249 6.134 1.00 0.00 C
183
+ ATOM 179 N ALA A 38 21.921 14.699 6.948 1.00 0.00 N
184
+ ATOM 180 CA ALA A 38 21.796 13.225 6.966 1.00 0.00 C
185
+ ATOM 181 CO ALA A 38 21.746 11.975 8.377 1.00 0.00 C
186
+ ATOM 182 SC1 ALA A 38 22.990 12.671 6.193 1.00 0.00 S
187
+ ATOM 183 N THR A 39 21.731 13.436 9.377 1.00 0.00 N
188
+ ATOM 184 CA THR A 39 21.844 12.956 10.763 1.00 0.00 C
189
+ ATOM 185 CO THR A 39 20.382 13.731 11.738 1.00 0.00 C
190
+ ATOM 186 SC1 THR A 39 23.625 13.550 11.059 1.00 0.00 S
191
+ ATOM 187 SC2 THR A 39 23.335 13.039 12.827 1.00 0.00 S
192
+ ATOM 188 N CYS A 40 19.716 12.124 11.531 1.00 0.00 N
193
+ ATOM 189 CA CYS A 40 18.443 12.197 12.212 1.00 0.00 C
194
+ ATOM 190 CO CYS A 40 19.055 11.929 14.004 1.00 0.00 C
195
+ ATOM 191 SC1 CYS A 40 17.344 10.943 10.982 1.00 0.00 S
196
+ ATOM 192 N PRO A 41 17.806 13.078 14.390 1.00 0.00 N
197
+ ATOM 193 CA PRO A 41 17.904 13.208 15.859 1.00 0.00 C
198
+ ATOM 194 CO PRO A 41 16.958 11.620 16.301 1.00 0.00 C
199
+ ATOM 195 SC1 PRO A 41 16.639 14.318 15.004 1.00 0.00 S
200
+ ATOM 196 N GLY A 42 17.621 11.960 17.887 1.00 0.00 N
201
+ ATOM 197 CA GLY A 42 17.243 10.798 18.724 1.00 0.00 C
202
+ ATOM 198 CO GLY A 42 15.533 9.997 18.996 1.00 0.00 C
203
+ ATOM 199 N ASP A 43 14.965 11.636 18.653 1.00 0.00 N
204
+ ATOM 200 CA ASP A 43 13.516 11.493 18.710 1.00 0.00 C
205
+ ATOM 201 CO ASP A 43 12.220 11.160 17.309 1.00 0.00 C
206
+ ATOM 202 SC1 ASP A 43 12.831 12.689 19.444 1.00 0.00 S
207
+ ATOM 203 SC2 ASP A 43 13.569 14.113 18.494 1.00 0.00 S
208
+ ATOM 204 SC3 ASP A 43 12.687 14.510 19.054 1.00 0.00 S
209
+ ATOM 205 N TYR A 44 13.678 11.149 16.321 1.00 0.00 N
210
+ ATOM 206 CA TYR A 44 13.245 10.686 14.994 1.00 0.00 C
211
+ ATOM 207 CO TYR A 44 14.593 9.732 14.002 1.00 0.00 C
212
+ ATOM 208 SC1 TYR A 44 12.551 12.295 14.139 1.00 0.00 S
213
+ ATOM 209 SC2 TYR A 44 10.974 14.618 15.484 1.00 0.00 S
214
+ ATOM 210 SC3 TYR A 44 9.634 13.344 13.940 1.00 0.00 S
215
+ ATOM 211 SC4 TYR A 44 8.665 15.141 15.119 1.00 0.00 S
216
+ ATOM 212 N ALA A 45 14.315 8.586 15.319 1.00 0.00 N
217
+ ATOM 213 CA ALA A 45 15.390 7.610 15.230 1.00 0.00 C
218
+ ATOM 214 CO ALA A 45 15.611 6.079 14.109 1.00 0.00 C
219
+ ATOM 215 SC1 ALA A 45 15.628 7.011 16.601 1.00 0.00 S
220
+ ATOM 216 N ASN A 46 13.954 6.416 13.695 1.00 0.00 N
221
+ ATOM 217 CA ASN A 46 13.473 5.311 12.853 1.00 0.00 C
222
+ ATOM 218 CO ASN A 46 13.461 6.292 11.219 1.00 0.00 C
223
+ ATOM 219 SC1 ASN A 46 12.231 4.667 13.478 1.00 0.00 S
224
+ ATOM 220 SC2 ASN A 46 12.148 4.319 15.333 1.00 0.00 S
225
+ ATOM 221 SC3 ASN A 46 13.505 3.283 14.993 1.00 0.00 S
226
+ TER 222 ASN A 46
227
+ ENDMDL
228
+ END
inputs/1ab1_A.residue.pdb ADDED
@@ -0,0 +1,53 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ SSBOND 1 CYS A 3 CYS A 40
3
+ SSBOND 2 CYS A 4 CYS A 32
4
+ SSBOND 3 CYS A 16 CYS A 26
5
+ ATOM 2 CA THR A 1 17.183 12.889 4.944 1.00 0.00 C
6
+ ATOM 17 CA THR A 2 13.805 10.627 5.593 1.00 0.00 C
7
+ ATOM 38 CA CYS A 3 13.820 11.461 9.787 1.00 0.00 C
8
+ ATOM 48 CA CYS A 4 10.673 8.329 10.932 1.00 0.00 C
9
+ ATOM 58 CA PRO A 5 8.822 8.940 14.758 1.00 0.00 C
10
+ ATOM 72 CA SER A 6 8.084 5.302 14.650 1.00 0.00 C
11
+ ATOM 82 CA ILE A 7 9.249 1.284 13.347 1.00 0.00 C
12
+ ATOM 107 CA VAL A 8 4.586 2.305 12.171 1.00 0.00 C
13
+ ATOM 134 CA ALA A 9 5.970 5.680 10.658 1.00 0.00 C
14
+ ATOM 144 CA ARG A 10 10.434 5.078 7.901 1.00 0.00 C
15
+ ATOM 178 CA SER A 11 6.262 1.355 7.599 1.00 0.00 C
16
+ ATOM 188 CA ASN A 12 2.922 3.938 7.393 1.00 0.00 C
17
+ ATOM 202 CA PHE A 13 7.332 7.616 4.352 1.00 0.00 C
18
+ ATOM 222 CA ASN A 14 8.089 3.216 3.008 1.00 0.00 C
19
+ ATOM 236 CA VAL A 15 3.127 2.432 1.795 1.00 0.00 C
20
+ ATOM 252 CA CYS A 16 2.888 7.200 1.053 1.00 0.00 C
21
+ ATOM 262 CA ARG A 17 7.590 7.822 -1.609 1.00 0.00 C
22
+ ATOM 286 CA LEU A 18 4.771 2.479 -3.078 1.00 0.00 C
23
+ ATOM 305 CA PRO A 19 2.389 5.755 -5.276 1.00 0.00 C
24
+ ATOM 319 CA GLY A 20 4.999 8.772 -5.661 1.00 0.00 C
25
+ ATOM 326 CA THR A 21 3.632 10.288 -2.762 1.00 0.00 C
26
+ ATOM 339 CA SER A 22 5.800 13.781 -1.948 1.00 0.00 C
27
+ ATOM 354 CA GLU A 23 9.684 12.684 0.674 1.00 0.00 C
28
+ ATOM 369 CA ALA A 24 6.047 16.160 2.052 1.00 0.00 C
29
+ ATOM 379 CA ILE A 25 2.358 14.626 1.119 1.00 0.00 C
30
+ ATOM 403 CA CYS A 26 4.328 10.922 2.847 1.00 0.00 C
31
+ ATOM 413 CA ALA A 27 5.466 13.559 6.330 1.00 0.00 C
32
+ ATOM 423 CA THR A 28 2.267 15.517 6.849 1.00 0.00 C
33
+ ATOM 436 CA TYR A 29 -0.714 10.101 6.012 1.00 0.00 C
34
+ ATOM 456 CA THR A 30 3.556 9.664 8.732 1.00 0.00 C
35
+ ATOM 469 CA GLY A 31 5.449 12.138 11.142 1.00 0.00 C
36
+ ATOM 476 CA CYS A 32 7.797 11.075 9.111 1.00 0.00 C
37
+ ATOM 486 CA ILE A 33 10.993 14.530 9.488 1.00 0.00 C
38
+ ATOM 505 CA ILE A 34 12.017 16.255 5.120 1.00 0.00 C
39
+ ATOM 529 CA ILE A 35 16.458 16.470 7.334 1.00 0.00 C
40
+ ATOM 548 CA PRO A 36 18.626 19.156 5.124 1.00 0.00 C
41
+ ATOM 562 CA GLY A 37 20.505 16.314 6.216 1.00 0.00 C
42
+ ATOM 569 CA ALA A 38 22.066 12.888 7.344 1.00 0.00 C
43
+ ATOM 579 CA THR A 39 22.171 13.453 11.231 1.00 0.00 C
44
+ ATOM 592 CA CYS A 40 18.273 11.517 11.905 1.00 0.00 C
45
+ ATOM 602 CA PRO A 41 17.053 13.211 15.391 1.00 0.00 C
46
+ ATOM 616 CA GLY A 42 16.514 10.668 18.663 1.00 0.00 C
47
+ ATOM 623 CA ASP A 43 13.131 12.707 18.466 1.00 0.00 C
48
+ ATOM 635 CA TYR A 44 11.947 12.459 14.659 1.00 0.00 C
49
+ ATOM 655 CA ALA A 45 15.331 7.062 15.108 1.00 0.00 C
50
+ ATOM 665 CA ASN A 46 13.053 5.109 13.557 1.00 0.00 C
51
+ TER 666 ASN A 46
52
+ ENDMDL
53
+ END