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  1. inputs/1ab1_A.casc.pdb +95 -0
  2. inputs/1ab1_A.sc.pdb +53 -0
inputs/1ab1_A.casc.pdb ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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 SC THR A 1 18.087 12.705 5.331 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 SC THR A 2 12.784 10.610 5.099 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 SC CYS A 3 14.290 11.646 10.572 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 SC CYS A 4 10.146 7.657 10.637 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 SC PRO A 5 8.169 9.784 13.963 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 SC SER A 6 7.336 5.164 15.936 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 SC ILE A 7 10.265 0.373 13.878 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 SC VAL A 8 3.885 1.987 13.082 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 SC ALA A 9 6.082 6.937 11.894 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 SC ARG A 10 12.014 5.890 7.593 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 SC SER A 11 5.977 0.404 8.334 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 SC ASN A 12 1.870 3.693 8.680 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 SC PHE A 13 8.346 8.846 4.210 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 SC ASN A 14 9.562 2.853 3.714 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 SC VAL A 15 2.344 1.856 2.412 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 SC CYS A 16 2.834 7.281 2.220 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 SC ARG A 17 8.900 8.993 -1.751 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 SC LEU A 18 4.665 0.976 -2.223 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 SC PRO A 19 1.697 5.325 -4.259 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 CA THR A 21 3.668 10.548 -3.433 1.00 0.00 C
45
+ ATOM 41 SC THR A 21 2.929 10.063 -2.210 1.00 0.00 C
46
+ ATOM 42 CA SER A 22 5.988 13.420 -2.521 1.00 0.00 C
47
+ ATOM 43 SC SER A 22 5.591 14.892 -2.580 1.00 0.00 C
48
+ ATOM 44 CA GLU A 23 8.085 12.974 0.585 1.00 0.00 C
49
+ ATOM 45 SC GLU A 23 11.627 12.136 0.471 1.00 0.00 C
50
+ ATOM 46 CA ALA A 24 6.537 16.162 1.966 1.00 0.00 C
51
+ ATOM 47 SC ALA A 24 6.580 17.617 1.287 1.00 0.00 C
52
+ ATOM 48 CA ILE A 25 3.005 14.798 1.771 1.00 0.00 C
53
+ ATOM 49 SC ILE A 25 1.672 15.080 -0.356 1.00 0.00 C
54
+ ATOM 50 CA CYS A 26 4.083 11.486 3.180 1.00 0.00 C
55
+ ATOM 51 SC CYS A 26 4.981 10.374 2.571 1.00 0.00 C
56
+ ATOM 52 CA ALA A 27 5.812 13.342 6.051 1.00 0.00 C
57
+ ATOM 53 SC ALA A 27 6.929 14.485 5.880 1.00 0.00 C
58
+ ATOM 54 CA THR A 28 2.751 15.196 7.191 1.00 0.00 C
59
+ ATOM 55 SC THR A 28 2.037 16.445 6.621 1.00 0.00 C
60
+ ATOM 56 CA TYR A 29 0.695 12.058 6.670 1.00 0.00 C
61
+ ATOM 57 SC TYR A 29 -1.742 9.064 5.289 1.00 0.00 C
62
+ ATOM 58 CA THR A 30 2.870 9.886 8.916 1.00 0.00 C
63
+ ATOM 59 SC THR A 30 3.932 8.990 8.199 1.00 0.00 C
64
+ ATOM 60 CA GLY A 31 4.730 12.160 11.322 1.00 0.00 C
65
+ ATOM 61 CA CYS A 32 8.008 11.553 9.581 1.00 0.00 C
66
+ ATOM 62 SC CYS A 32 8.340 10.554 8.464 1.00 0.00 C
67
+ ATOM 63 CA ILE A 33 10.148 14.569 8.687 1.00 0.00 C
68
+ ATOM 64 SC ILE A 33 11.488 15.269 10.768 1.00 0.00 C
69
+ ATOM 65 CA ILE A 34 12.486 15.737 5.910 1.00 0.00 C
70
+ ATOM 66 SC ILE A 34 11.228 16.074 3.722 1.00 0.00 C
71
+ ATOM 67 CA ILE A 35 15.789 17.309 6.862 1.00 0.00 C
72
+ ATOM 68 SC ILE A 35 17.100 16.048 8.675 1.00 0.00 C
73
+ ATOM 69 CA PRO A 36 18.486 18.750 4.634 1.00 0.00 C
74
+ ATOM 70 SC PRO A 36 17.863 20.146 5.642 1.00 0.00 C
75
+ ATOM 71 CA GLY A 37 21.260 16.950 6.470 1.00 0.00 C
76
+ ATOM 72 CA ALA A 38 21.796 13.225 6.966 1.00 0.00 C
77
+ ATOM 73 SC ALA A 38 23.044 12.646 6.158 1.00 0.00 C
78
+ ATOM 74 CA THR A 39 21.844 12.956 10.763 1.00 0.00 C
79
+ ATOM 75 SC THR A 39 23.065 13.641 11.462 1.00 0.00 C
80
+ ATOM 76 CA CYS A 40 18.443 12.197 12.212 1.00 0.00 C
81
+ ATOM 77 SC CYS A 40 17.565 10.987 11.858 1.00 0.00 C
82
+ ATOM 78 CA PRO A 41 17.904 13.208 15.859 1.00 0.00 C
83
+ ATOM 79 SC PRO A 41 16.815 14.241 14.855 1.00 0.00 C
84
+ ATOM 80 CA GLY A 42 17.243 10.798 18.724 1.00 0.00 C
85
+ ATOM 81 CA ASP A 43 13.516 11.493 18.710 1.00 0.00 C
86
+ ATOM 82 SC ASP A 43 13.058 14.063 18.886 1.00 0.00 C
87
+ ATOM 83 CA TYR A 44 13.245 10.686 14.994 1.00 0.00 C
88
+ ATOM 84 SC TYR A 44 10.624 13.725 14.635 1.00 0.00 C
89
+ ATOM 85 CA ALA A 45 15.390 7.610 15.230 1.00 0.00 C
90
+ ATOM 86 SC ALA A 45 15.639 6.983 16.665 1.00 0.00 C
91
+ ATOM 87 CA ASN A 46 13.473 5.311 12.853 1.00 0.00 C
92
+ ATOM 88 SC ASN A 46 12.546 4.084 14.873 1.00 0.00 C
93
+ TER 89 ASN A 46
94
+ ENDMDL
95
+ END
inputs/1ab1_A.sc.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 1 SC THR A 1 18.087 12.705 5.331 1.00 0.00 C
6
+ ATOM 2 SC THR A 2 12.784 10.610 5.099 1.00 0.00 C
7
+ ATOM 3 SC CYS A 3 14.290 11.646 10.572 1.00 0.00 C
8
+ ATOM 4 SC CYS A 4 10.146 7.657 10.637 1.00 0.00 C
9
+ ATOM 5 SC PRO A 5 8.169 9.784 13.963 1.00 0.00 C
10
+ ATOM 6 SC SER A 6 7.336 5.164 15.936 1.00 0.00 C
11
+ ATOM 7 SC ILE A 7 10.265 0.373 13.878 1.00 0.00 C
12
+ ATOM 8 SC VAL A 8 3.885 1.987 13.082 1.00 0.00 C
13
+ ATOM 9 SC ALA A 9 6.082 6.937 11.894 1.00 0.00 C
14
+ ATOM 10 SC ARG A 10 12.014 5.890 7.593 1.00 0.00 C
15
+ ATOM 11 SC SER A 11 5.977 0.404 8.334 1.00 0.00 C
16
+ ATOM 12 SC ASN A 12 1.870 3.693 8.680 1.00 0.00 C
17
+ ATOM 13 SC PHE A 13 8.346 8.846 4.210 1.00 0.00 C
18
+ ATOM 14 SC ASN A 14 9.562 2.853 3.714 1.00 0.00 C
19
+ ATOM 15 SC VAL A 15 2.344 1.856 2.412 1.00 0.00 C
20
+ ATOM 16 SC CYS A 16 2.834 7.281 2.220 1.00 0.00 C
21
+ ATOM 17 SC ARG A 17 8.900 8.993 -1.751 1.00 0.00 C
22
+ ATOM 18 SC LEU A 18 4.665 0.976 -2.223 1.00 0.00 C
23
+ ATOM 19 SC PRO A 19 1.697 5.325 -4.259 1.00 0.00 C
24
+ ATOM 20 SC GLY A 20 5.215 8.141 -5.998 1.00 0.00 C
25
+ ATOM 21 SC THR A 21 2.929 10.063 -2.210 1.00 0.00 C
26
+ ATOM 22 SC SER A 22 5.591 14.892 -2.580 1.00 0.00 C
27
+ ATOM 23 SC GLU A 23 11.627 12.136 0.471 1.00 0.00 C
28
+ ATOM 24 SC ALA A 24 6.580 17.617 1.287 1.00 0.00 C
29
+ ATOM 25 SC ILE A 25 1.672 15.080 -0.356 1.00 0.00 C
30
+ ATOM 26 SC CYS A 26 4.981 10.374 2.571 1.00 0.00 C
31
+ ATOM 27 SC ALA A 27 6.929 14.485 5.880 1.00 0.00 C
32
+ ATOM 28 SC THR A 28 2.037 16.445 6.621 1.00 0.00 C
33
+ ATOM 29 SC TYR A 29 -1.742 9.064 5.289 1.00 0.00 C
34
+ ATOM 30 SC THR A 30 3.932 8.990 8.199 1.00 0.00 C
35
+ ATOM 31 SC GLY A 31 4.730 12.160 11.322 1.00 0.00 C
36
+ ATOM 32 SC CYS A 32 8.340 10.554 8.464 1.00 0.00 C
37
+ ATOM 33 SC ILE A 33 11.488 15.269 10.768 1.00 0.00 C
38
+ ATOM 34 SC ILE A 34 11.228 16.074 3.722 1.00 0.00 C
39
+ ATOM 35 SC ILE A 35 17.100 16.048 8.675 1.00 0.00 C
40
+ ATOM 36 SC PRO A 36 17.863 20.146 5.642 1.00 0.00 C
41
+ ATOM 37 SC GLY A 37 21.260 16.950 6.470 1.00 0.00 C
42
+ ATOM 38 SC ALA A 38 23.044 12.646 6.158 1.00 0.00 C
43
+ ATOM 39 SC THR A 39 23.065 13.641 11.462 1.00 0.00 C
44
+ ATOM 40 SC CYS A 40 17.565 10.987 11.858 1.00 0.00 C
45
+ ATOM 41 SC PRO A 41 16.815 14.241 14.855 1.00 0.00 C
46
+ ATOM 42 SC GLY A 42 17.243 10.798 18.724 1.00 0.00 C
47
+ ATOM 43 SC ASP A 43 13.058 14.063 18.886 1.00 0.00 C
48
+ ATOM 44 SC TYR A 44 10.624 13.725 14.635 1.00 0.00 C
49
+ ATOM 45 SC ALA A 45 15.639 6.983 16.665 1.00 0.00 C
50
+ ATOM 46 SC ASN A 46 12.546 4.084 14.873 1.00 0.00 C
51
+ TER 47 ASN A 46
52
+ ENDMDL
53
+ END