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  1. 1ab1_A.calpha.pdb +53 -0
  2. 1ab1_A.martini.pdb +98 -0
  3. 1ab1_A.residue.pdb +53 -0
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
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
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