NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646297 |
6jic   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6jic
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 249
_Distance_constraint_stats_list.Viol_count 583
_Distance_constraint_stats_list.Viol_total 605.536
_Distance_constraint_stats_list.Viol_max 0.568
_Distance_constraint_stats_list.Viol_rms 0.0589
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0243
_Distance_constraint_stats_list.Viol_average_violations_only 0.1039
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLN 0.029 0.029 5 0 "[ . 1]"
1 2 ASP 0.386 0.171 3 0 "[ . 1]"
1 3 ASP 1.778 0.180 3 0 "[ . 1]"
1 4 PRO 0.382 0.065 9 0 "[ . 1]"
1 5 THR 7.685 0.387 10 0 "[ . 1]"
1 6 CYS 6.338 0.352 10 0 "[ . 1]"
1 7 GLY 2.955 0.247 9 0 "[ . 1]"
1 8 LYS 2.938 0.387 10 0 "[ . 1]"
1 9 PRO 1.224 0.133 9 0 "[ . 1]"
1 10 CYS 5.299 0.196 9 0 "[ . 1]"
1 11 ASN 0.310 0.040 1 0 "[ . 1]"
1 12 THR 3.248 0.220 8 0 "[ . 1]"
1 13 MET 4.222 0.255 8 0 "[ . 1]"
1 14 ASP 3.248 0.255 8 0 "[ . 1]"
1 15 ASP 1.300 0.123 10 0 "[ . 1]"
1 16 CYS 2.504 0.182 7 0 "[ . 1]"
1 17 SER 3.188 0.134 7 0 "[ . 1]"
1 18 ASN 2.111 0.189 7 0 "[ . 1]"
1 19 GLY 2.130 0.295 4 0 "[ . 1]"
1 20 TRP 2.676 0.568 8 1 "[ . + 1]"
1 21 PHE 2.119 0.251 2 0 "[ . 1]"
1 22 CYS 5.656 0.265 10 0 "[ . 1]"
1 23 GLN 3.833 0.568 8 1 "[ . + 1]"
1 24 ALA 5.816 0.351 7 0 "[ . 1]"
1 25 CYS 1.116 0.108 8 0 "[ . 1]"
1 26 TRP 8.600 0.248 7 0 "[ . 1]"
1 27 ASN 2.724 0.096 4 0 "[ . 1]"
1 28 SER 1.126 0.096 4 0 "[ . 1]"
1 29 ARG 4.640 0.261 9 0 "[ . 1]"
1 30 LYS 6.219 0.261 9 0 "[ . 1]"
1 31 THR 1.780 0.210 4 0 "[ . 1]"
1 32 CYS 5.541 0.248 7 0 "[ . 1]"
1 33 GLY 1.285 0.093 4 0 "[ . 1]"
1 34 PRO 4.350 0.251 2 0 "[ . 1]"
1 35 PHE 3.562 0.304 4 0 "[ . 1]"
1 36 VAL 3.279 0.304 4 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLN HA 1 2 ASP H . . 2.991 2.392 2.145 3.020 0.029 5 0 "[ . 1]" 1
2 1 2 ASP H 1 20 TRP HZ2 . . 4.096 3.619 2.573 4.094 . 0 0 "[ . 1]" 1
3 1 2 ASP H 1 2 ASP HB2 . . 3.515 2.491 2.177 3.179 . 0 0 "[ . 1]" 1
4 1 2 ASP H 1 2 ASP HB3 . . 3.507 3.210 2.649 3.678 0.171 3 0 "[ . 1]" 1
5 1 3 ASP HB3 1 21 PHE HB2 . . 3.868 2.989 2.920 3.098 . 0 0 "[ . 1]" 1
6 1 3 ASP HB3 1 21 PHE HB3 . . 5.092 3.012 2.891 3.244 . 0 0 "[ . 1]" 1
7 1 2 ASP HA 1 4 PRO QD . . 4.200 3.906 3.741 4.017 . 0 0 "[ . 1]" 1
8 1 4 PRO HA 1 5 THR H . . 3.742 3.480 3.455 3.576 . 0 0 "[ . 1]" 1
9 1 4 PRO HD2 1 5 THR H . . 4.044 2.706 2.648 2.722 . 0 0 "[ . 1]" 1
10 1 4 PRO HG2 1 5 THR H . . 4.205 2.668 2.106 2.811 . 0 0 "[ . 1]" 1
11 1 4 PRO HG3 1 5 THR H . . 4.200 4.112 3.693 4.218 0.018 2 0 "[ . 1]" 1
12 1 5 THR H 1 5 THR HB . . 3.400 3.067 2.384 3.253 . 0 0 "[ . 1]" 1
13 1 5 THR H 1 5 THR MG . . 3.529 3.207 2.365 3.434 . 0 0 "[ . 1]" 1
14 1 5 THR H 1 6 CYS H . . 2.861 2.666 2.633 2.759 . 0 0 "[ . 1]" 1
15 1 5 THR HA 1 8 LYS HB2 . . 3.858 2.905 2.691 2.986 . 0 0 "[ . 1]" 1
16 1 5 THR HA 1 8 LYS HB3 . . 3.755 3.257 2.871 3.420 . 0 0 "[ . 1]" 1
17 1 5 THR HA 1 8 LYS QG . . 4.042 3.922 3.662 4.036 . 0 0 "[ . 1]" 1
18 1 5 THR HB 1 19 GLY HA3 . . 3.820 3.467 3.333 3.836 0.016 10 0 "[ . 1]" 1
19 1 5 THR HB 1 6 CYS H . . 3.632 3.316 3.064 3.984 0.352 10 0 "[ . 1]" 1
20 1 5 THR HB 1 8 LYS HB3 . . 4.246 4.378 4.294 4.633 0.387 10 0 "[ . 1]" 1
21 1 5 THR MG 1 18 ASN HA . . 5.000 5.145 5.111 5.189 0.189 7 0 "[ . 1]" 1
22 1 5 THR MG 1 19 GLY HA2 . . 4.034 4.030 2.961 4.329 0.295 4 0 "[ . 1]" 1
23 1 5 THR MG 1 19 GLY HA3 . . 3.901 3.277 1.888 3.647 . 0 0 "[ . 1]" 1
24 1 5 THR MG 1 32 CYS HB2 . . 3.865 3.913 3.868 3.937 0.072 6 0 "[ . 1]" 1
25 1 5 THR MG 1 32 CYS HB3 . . 3.711 3.601 2.823 3.816 0.105 8 0 "[ . 1]" 1
26 1 5 THR MG 1 8 LYS HB3 . . 4.174 3.223 2.938 4.212 0.038 9 0 "[ . 1]" 1
27 1 6 CYS H 1 22 CYS HB3 . . 4.062 4.227 4.187 4.309 0.247 9 0 "[ . 1]" 1
28 1 4 PRO HA 1 6 CYS H . . 3.912 3.810 3.662 3.909 . 0 0 "[ . 1]" 1
29 1 5 THR MG 1 6 CYS H . . 4.488 3.869 2.233 4.318 . 0 0 "[ . 1]" 1
30 1 6 CYS H 1 6 CYS HB2 . . 3.082 2.086 2.053 2.214 . 0 0 "[ . 1]" 1
31 1 6 CYS H 1 6 CYS HB3 . . 3.058 3.149 2.883 3.224 0.166 1 0 "[ . 1]" 1
32 1 6 CYS HA 1 7 GLY H . . 2.942 2.165 2.139 2.179 . 0 0 "[ . 1]" 1
33 1 6 CYS HA 1 8 LYS H . . 3.766 3.295 3.256 3.390 . 0 0 "[ . 1]" 1
34 1 6 CYS HB2 1 22 CYS HB2 . . 3.500 3.028 2.348 3.233 . 0 0 "[ . 1]" 1
35 1 7 GLY H 1 32 CYS HB2 . . 4.041 2.880 2.519 3.057 . 0 0 "[ . 1]" 1
36 1 6 CYS HB2 1 7 GLY H . . 4.200 4.432 4.410 4.447 0.247 9 0 "[ . 1]" 1
37 1 6 CYS HB3 1 7 GLY H . . 4.365 3.686 3.542 4.084 . 0 0 "[ . 1]" 1
38 1 7 GLY H 1 8 LYS H . . 3.136 2.548 2.524 2.581 . 0 0 "[ . 1]" 1
39 1 7 GLY HA3 1 31 THR MG . . 6.302 3.699 3.418 5.575 . 0 0 "[ . 1]" 1
40 1 7 GLY HA3 1 8 LYS H . . 3.868 3.287 3.249 3.344 . 0 0 "[ . 1]" 1
41 1 7 GLY HA3 1 9 PRO QD . . 5.000 5.064 5.040 5.133 0.133 9 0 "[ . 1]" 1
42 1 8 LYS H 1 32 CYS H . . 3.495 3.568 3.551 3.616 0.121 9 0 "[ . 1]" 1
43 1 8 LYS H 1 32 CYS HB2 . . 3.413 2.060 1.886 2.193 . 0 0 "[ . 1]" 1
44 1 8 LYS H 1 32 CYS HB3 . . 4.137 3.512 3.181 3.871 . 0 0 "[ . 1]" 1
45 1 5 THR MG 1 8 LYS H . . 4.465 4.523 4.373 4.608 0.143 7 0 "[ . 1]" 1
46 1 7 GLY HA2 1 8 LYS H . . 3.844 3.298 3.240 3.335 . 0 0 "[ . 1]" 1
47 1 8 LYS H 1 8 LYS HB2 . . 3.018 2.697 2.654 2.747 . 0 0 "[ . 1]" 1
48 1 8 LYS H 1 8 LYS HB3 . . 3.164 2.465 2.440 2.483 . 0 0 "[ . 1]" 1
49 1 8 LYS H 1 9 PRO QD . . 5.000 4.256 4.244 4.281 . 0 0 "[ . 1]" 1
50 1 9 PRO QD 1 31 THR HA . . 5.000 4.467 4.379 4.533 . 0 0 "[ . 1]" 1
51 1 8 LYS HA 1 9 PRO QD . . 4.000 1.875 1.870 1.887 . 0 0 "[ . 1]" 1
52 1 8 LYS HB3 1 9 PRO QD . . 5.000 4.062 4.032 4.080 . 0 0 "[ . 1]" 1
53 1 10 CYS H 1 10 CYS QB . . 3.561 3.374 3.363 3.382 . 0 0 "[ . 1]" 1
54 1 10 CYS H 1 30 LYS HA . . 4.039 3.843 3.605 3.921 . 0 0 "[ . 1]" 1
55 1 10 CYS H 1 30 LYS HB2 . . 4.200 4.373 4.341 4.396 0.196 9 0 "[ . 1]" 1
56 1 10 CYS H 1 31 THR HA . . 3.400 3.391 3.344 3.455 0.055 4 0 "[ . 1]" 1
57 1 10 CYS H 1 31 THR MG . . 4.243 4.384 4.158 4.430 0.187 8 0 "[ . 1]" 1
58 1 9 PRO HB2 1 10 CYS H . . 3.754 3.294 3.267 3.323 . 0 0 "[ . 1]" 1
59 1 9 PRO HB3 1 10 CYS H . . 3.788 3.847 3.830 3.864 0.076 7 0 "[ . 1]" 1
60 1 10 CYS QB 1 11 ASN H . . 3.563 2.201 2.131 2.261 . 0 0 "[ . 1]" 1
61 1 10 CYS QB 1 15 ASP HB2 . . 4.000 1.945 1.924 1.971 . 0 0 "[ . 1]" 1
62 1 10 CYS QB 1 25 CYS HB2 . . 4.000 4.015 3.920 4.108 0.108 8 0 "[ . 1]" 1
63 1 10 CYS HA 1 11 ASN H . . 3.426 2.480 2.451 2.515 . 0 0 "[ . 1]" 1
64 1 11 ASN H 1 11 ASN QB . . 3.416 2.572 2.461 2.666 . 0 0 "[ . 1]" 1
65 1 11 ASN H 1 12 THR H . . 2.986 1.839 1.829 1.854 . 0 0 "[ . 1]" 1
66 1 11 ASN H 1 15 ASP HB2 . . 4.143 3.959 3.927 4.000 . 0 0 "[ . 1]" 1
67 1 11 ASN QB 1 11 ASN HD22 . . 3.526 2.907 2.135 3.408 . 0 0 "[ . 1]" 1
68 1 11 ASN QB 1 12 THR H . . 3.348 3.379 3.373 3.388 0.040 1 0 "[ . 1]" 1
69 1 11 ASN QB 1 12 THR MG . . 3.560 3.354 3.241 3.464 . 0 0 "[ . 1]" 1
70 1 10 CYS HA 1 12 THR H . . 4.056 3.985 3.949 4.025 . 0 0 "[ . 1]" 1
71 1 10 CYS QB 1 12 THR H . . 3.594 2.354 2.315 2.390 . 0 0 "[ . 1]" 1
72 1 11 ASN HA 1 12 THR H . . 4.021 3.295 3.287 3.308 . 0 0 "[ . 1]" 1
73 1 12 THR H 1 12 THR HB . . 3.405 3.481 3.469 3.498 0.093 6 0 "[ . 1]" 1
74 1 12 THR H 1 12 THR MG . . 3.959 2.164 2.130 2.222 . 0 0 "[ . 1]" 1
75 1 12 THR H 1 15 ASP H . . 4.066 4.087 4.074 4.103 0.037 6 0 "[ . 1]" 1
76 1 12 THR HA 1 13 MET H . . 3.066 2.398 2.383 2.420 . 0 0 "[ . 1]" 1
77 1 12 THR HB 1 13 MET H . . 3.351 3.548 3.535 3.571 0.220 8 0 "[ . 1]" 1
78 1 12 THR MG 1 13 MET H . . 4.444 3.742 3.642 3.799 . 0 0 "[ . 1]" 1
79 1 13 MET H 1 13 MET HB2 . . 3.444 2.632 2.612 2.657 . 0 0 "[ . 1]" 1
80 1 13 MET H 1 13 MET HB3 . . 3.669 3.655 3.653 3.660 . 0 0 "[ . 1]" 1
81 1 13 MET H 1 13 MET HG2 . . 4.151 3.010 2.477 3.856 . 0 0 "[ . 1]" 1
82 1 13 MET H 1 13 MET HG3 . . 3.600 2.433 2.114 2.861 . 0 0 "[ . 1]" 1
83 1 13 MET H 1 14 ASP H . . 3.558 2.908 2.884 2.940 . 0 0 "[ . 1]" 1
84 1 13 MET HA 1 25 CYS H . . 3.656 3.247 3.167 3.381 . 0 0 "[ . 1]" 1
85 1 13 MET HA 1 25 CYS HB2 . . 3.381 2.350 2.256 2.430 . 0 0 "[ . 1]" 1
86 1 13 MET HA 1 25 CYS HB3 . . 3.872 3.257 3.077 3.543 . 0 0 "[ . 1]" 1
87 1 12 THR HA 1 14 ASP H . . 4.200 3.993 3.970 4.040 . 0 0 "[ . 1]" 1
88 1 12 THR MG 1 14 ASP H . . 4.341 2.439 2.204 2.560 . 0 0 "[ . 1]" 1
89 1 13 MET HB2 1 14 ASP H . . 3.816 4.035 4.013 4.071 0.255 8 0 "[ . 1]" 1
90 1 14 ASP H 1 14 ASP QB . . 3.245 2.352 2.279 2.424 . 0 0 "[ . 1]" 1
91 1 14 ASP H 1 15 ASP H . . 3.324 1.973 1.953 1.999 . 0 0 "[ . 1]" 1
92 1 14 ASP H 1 16 CYS H . . 4.056 3.863 3.823 3.891 . 0 0 "[ . 1]" 1
93 1 10 CYS QB 1 15 ASP H . . 3.938 3.559 3.530 3.588 . 0 0 "[ . 1]" 1
94 1 12 THR MG 1 15 ASP H . . 4.457 2.753 2.657 2.811 . 0 0 "[ . 1]" 1
95 1 14 ASP HA 1 15 ASP H . . 3.840 3.443 3.435 3.449 . 0 0 "[ . 1]" 1
96 1 15 ASP H 1 15 ASP HB2 . . 3.267 2.223 2.184 2.299 . 0 0 "[ . 1]" 1
97 1 15 ASP H 1 15 ASP HB3 . . 3.570 3.492 3.439 3.588 0.018 7 0 "[ . 1]" 1
98 1 15 ASP H 1 16 CYS H . . 3.017 2.651 2.642 2.668 . 0 0 "[ . 1]" 1
99 1 8 LYS QE 1 15 ASP H . . 5.000 4.960 4.860 5.024 0.024 8 0 "[ . 1]" 1
100 1 10 CYS HA 1 15 ASP HB2 . . 3.989 4.089 4.079 4.112 0.123 10 0 "[ . 1]" 1
101 1 10 CYS QB 1 15 ASP HB3 . . 3.363 2.200 2.088 2.458 . 0 0 "[ . 1]" 1
102 1 13 MET HA 1 16 CYS H . . 4.153 4.157 4.147 4.165 0.012 4 0 "[ . 1]" 1
103 1 14 ASP HA 1 16 CYS H . . 3.976 3.394 3.388 3.400 . 0 0 "[ . 1]" 1
104 1 15 ASP HA 1 16 CYS H . . 4.070 3.107 3.097 3.120 . 0 0 "[ . 1]" 1
105 1 15 ASP HB2 1 16 CYS H . . 4.103 3.972 3.896 4.018 . 0 0 "[ . 1]" 1
106 1 16 CYS H 1 16 CYS QB . . 3.479 2.729 2.667 2.844 . 0 0 "[ . 1]" 1
107 1 16 CYS H 1 17 SER H . . 2.836 1.894 1.871 1.944 . 0 0 "[ . 1]" 1
108 1 16 CYS H 1 17 SER HA . . 4.193 4.280 4.268 4.300 0.107 5 0 "[ . 1]" 1
109 1 16 CYS HA 1 23 GLN HA . . 4.200 4.200 4.154 4.249 0.049 7 0 "[ . 1]" 1
110 1 5 THR MG 1 16 CYS HA . . 4.851 1.950 1.727 2.686 . 0 0 "[ . 1]" 1
111 1 14 ASP HA 1 17 SER H . . 3.558 3.663 3.641 3.692 0.134 7 0 "[ . 1]" 1
112 1 17 SER H 1 17 SER HA . . 2.892 2.952 2.947 2.957 0.065 4 0 "[ . 1]" 1
113 1 17 SER H 1 17 SER HB2 . . 3.253 2.560 2.432 2.697 . 0 0 "[ . 1]" 1
114 1 17 SER H 1 17 SER HB3 . . 3.049 2.691 2.560 2.846 . 0 0 "[ . 1]" 1
115 1 17 SER H 1 18 ASN H . . 3.172 3.238 3.230 3.245 0.073 10 0 "[ . 1]" 1
116 1 17 SER HA 1 18 ASN H . . 3.484 2.752 2.743 2.763 . 0 0 "[ . 1]" 1
117 1 17 SER HA 1 17 SER HB2 . . 2.681 2.578 2.508 2.661 . 0 0 "[ . 1]" 1
118 1 16 CYS H 1 18 ASN H . . 5.000 4.664 4.654 4.678 . 0 0 "[ . 1]" 1
119 1 18 ASN H 1 18 ASN HB2 . . 3.231 3.019 2.876 3.171 . 0 0 "[ . 1]" 1
120 1 18 ASN H 1 18 ASN HB3 . . 3.258 3.090 2.944 3.222 . 0 0 "[ . 1]" 1
121 1 18 ASN H 1 19 GLY H . . 3.030 2.013 1.949 2.088 . 0 0 "[ . 1]" 1
122 1 5 THR MG 1 18 ASN H . . 5.000 3.205 3.156 3.243 . 0 0 "[ . 1]" 1
123 1 18 ASN HA 1 19 GLY H . . 3.953 3.586 3.579 3.592 . 0 0 "[ . 1]" 1
124 1 19 GLY H 1 19 GLY HA3 . . 3.084 2.309 2.308 2.310 . 0 0 "[ . 1]" 1
125 1 19 GLY HA2 1 20 TRP H . . 3.192 2.223 2.134 2.251 . 0 0 "[ . 1]" 1
126 1 19 GLY HA3 1 20 TRP H . . 3.451 3.021 2.951 3.279 . 0 0 "[ . 1]" 1
127 1 20 TRP H 1 20 TRP HB2 . . 4.202 3.644 3.606 3.659 . 0 0 "[ . 1]" 1
128 1 20 TRP H 1 20 TRP HB3 . . 4.065 2.688 2.621 2.760 . 0 0 "[ . 1]" 1
129 1 20 TRP H 1 20 TRP HD1 . . 3.729 2.326 2.092 2.428 . 0 0 "[ . 1]" 1
130 1 20 TRP H 1 21 PHE H . . 3.400 2.416 2.307 2.769 . 0 0 "[ . 1]" 1
131 1 20 TRP HA 1 20 TRP HB2 . . 2.958 2.440 2.416 2.490 . 0 0 "[ . 1]" 1
132 1 3 ASP HB2 1 20 TRP HE1 . . 4.067 4.103 4.077 4.119 0.052 10 0 "[ . 1]" 1
133 1 3 ASP HB3 1 20 TRP HE1 . . 3.569 2.653 2.621 2.675 . 0 0 "[ . 1]" 1
134 1 4 PRO HD2 1 20 TRP HE1 . . 5.000 5.009 4.809 5.065 0.065 9 0 "[ . 1]" 1
135 1 4 PRO HD3 1 20 TRP HE1 . . 5.000 4.616 4.479 4.656 . 0 0 "[ . 1]" 1
136 1 20 TRP HE3 1 21 PHE HB3 . . 5.000 4.815 4.746 4.850 . 0 0 "[ . 1]" 1
137 1 3 ASP HB3 1 20 TRP HE3 . . 4.848 4.990 4.968 5.028 0.180 3 0 "[ . 1]" 1
138 1 20 TRP HB2 1 21 PHE H . . 4.030 3.800 3.547 3.944 . 0 0 "[ . 1]" 1
139 1 20 TRP HB3 1 21 PHE H . . 4.248 3.956 3.910 3.995 . 0 0 "[ . 1]" 1
140 1 20 TRP HD1 1 21 PHE H . . 3.967 3.681 3.621 3.746 . 0 0 "[ . 1]" 1
141 1 21 PHE H 1 21 PHE HB2 . . 3.345 2.567 2.385 2.689 . 0 0 "[ . 1]" 1
142 1 21 PHE H 1 21 PHE HB3 . . 3.469 2.778 2.748 2.822 . 0 0 "[ . 1]" 1
143 1 21 PHE H 1 22 CYS H . . 2.615 2.448 2.334 2.613 . 0 0 "[ . 1]" 1
144 1 21 PHE HB2 1 21 PHE QD . . 3.190 2.621 2.596 2.655 . 0 0 "[ . 1]" 1
145 1 21 PHE HB2 1 22 CYS H . . 3.541 3.407 3.318 3.461 . 0 0 "[ . 1]" 1
146 1 21 PHE HB3 1 21 PHE QD . . 3.302 2.281 2.276 2.286 . 0 0 "[ . 1]" 1
147 1 21 PHE HB3 1 22 CYS H . . 3.798 2.116 1.993 2.172 . 0 0 "[ . 1]" 1
148 1 3 ASP HB2 1 21 PHE HB3 . . 4.063 3.053 2.943 3.238 . 0 0 "[ . 1]" 1
149 1 21 PHE QD 1 34 PRO QG . . 3.700 3.912 3.866 3.951 0.251 2 0 "[ . 1]" 1
150 1 21 PHE QE 1 34 PRO HB2 . . 4.887 2.513 2.311 2.751 . 0 0 "[ . 1]" 1
151 1 21 PHE QE 1 34 PRO QG . . 4.613 3.265 3.178 3.353 . 0 0 "[ . 1]" 1
152 1 22 CYS H 1 22 CYS HB2 . . 3.855 2.624 2.515 2.658 . 0 0 "[ . 1]" 1
153 1 22 CYS H 1 22 CYS HB3 . . 3.460 3.654 3.639 3.663 0.203 4 0 "[ . 1]" 1
154 1 22 CYS H 1 23 GLN H . . 4.176 3.688 3.631 3.781 . 0 0 "[ . 1]" 1
155 1 3 ASP HB2 1 22 CYS H . . 4.171 2.431 2.302 2.596 . 0 0 "[ . 1]" 1
156 1 22 CYS HA 1 23 GLN H . . 3.022 2.501 2.464 2.537 . 0 0 "[ . 1]" 1
157 1 22 CYS HA 1 35 PHE H . . 3.672 3.696 3.643 3.745 0.073 7 0 "[ . 1]" 1
158 1 6 CYS HA 1 22 CYS HB2 . . 3.918 2.855 2.465 2.979 . 0 0 "[ . 1]" 1
159 1 6 CYS HB3 1 22 CYS HB2 . . 4.500 4.426 3.906 4.571 0.071 8 0 "[ . 1]" 1
160 1 23 GLN H 1 23 GLN HB3 . . 3.678 2.759 2.700 2.842 . 0 0 "[ . 1]" 1
161 1 23 GLN HB3 1 24 ALA H . . 3.864 4.169 4.138 4.215 0.351 7 0 "[ . 1]" 1
162 1 20 TRP HA 1 23 GLN HE21 . . 3.902 3.393 2.706 4.470 0.568 8 1 "[ . + 1]" 1
163 1 23 GLN HB2 1 23 GLN HE21 . . 3.933 2.714 1.986 3.782 . 0 0 "[ . 1]" 1
164 1 16 CYS HA 1 24 ALA H . . 5.000 5.141 5.111 5.182 0.182 7 0 "[ . 1]" 1
165 1 22 CYS HA 1 24 ALA H . . 3.596 3.323 3.274 3.403 . 0 0 "[ . 1]" 1
166 1 22 CYS HB2 1 24 ALA H . . 4.191 4.326 4.285 4.456 0.265 10 0 "[ . 1]" 1
167 1 22 CYS HB3 1 24 ALA H . . 3.710 3.609 3.550 3.665 . 0 0 "[ . 1]" 1
168 1 23 GLN H 1 24 ALA H . . 3.400 3.043 2.983 3.144 . 0 0 "[ . 1]" 1
169 1 23 GLN QG 1 24 ALA H . . 5.000 4.412 4.388 4.469 . 0 0 "[ . 1]" 1
170 1 24 ALA H 1 24 ALA HA . . 3.097 2.968 2.966 2.972 . 0 0 "[ . 1]" 1
171 1 24 ALA H 1 24 ALA MB . . 3.400 2.559 2.546 2.571 . 0 0 "[ . 1]" 1
172 1 24 ALA H 1 33 GLY H . . 3.494 3.389 3.304 3.434 . 0 0 "[ . 1]" 1
173 1 24 ALA MB 1 26 TRP HA . . 5.000 3.464 3.369 3.656 . 0 0 "[ . 1]" 1
174 1 24 ALA MB 1 26 TRP HD1 . . 5.000 1.965 1.941 2.007 . 0 0 "[ . 1]" 1
175 1 24 ALA MB 1 35 PHE QD . . 5.000 3.525 2.373 4.463 . 0 0 "[ . 1]" 1
176 1 24 ALA HA 1 25 CYS H . . 3.400 2.182 2.129 2.304 . 0 0 "[ . 1]" 1
177 1 24 ALA MB 1 25 CYS H . . 3.829 2.994 2.590 3.207 . 0 0 "[ . 1]" 1
178 1 25 CYS H 1 25 CYS HB2 . . 3.343 2.506 2.451 2.572 . 0 0 "[ . 1]" 1
179 1 25 CYS H 1 25 CYS HB3 . . 3.382 2.563 2.532 2.589 . 0 0 "[ . 1]" 1
180 1 25 CYS H 1 26 TRP H . . 3.700 2.576 2.306 2.720 . 0 0 "[ . 1]" 1
181 1 25 CYS HA 1 26 TRP H . . 3.400 3.459 3.441 3.478 0.078 8 0 "[ . 1]" 1
182 1 26 TRP H 1 32 CYS HA . . 3.857 3.969 3.892 4.021 0.164 4 0 "[ . 1]" 1
183 1 26 TRP H 1 26 TRP HB2 . . 3.290 3.299 3.285 3.329 0.039 7 0 "[ . 1]" 1
184 1 26 TRP HB2 1 26 TRP HD1 . . 3.455 3.043 3.020 3.069 . 0 0 "[ . 1]" 1
185 1 26 TRP HD1 1 32 CYS HA . . 3.870 3.687 3.503 3.832 . 0 0 "[ . 1]" 1
186 1 26 TRP HD1 1 33 GLY H . . 3.013 2.459 2.333 2.592 . 0 0 "[ . 1]" 1
187 1 26 TRP HD1 1 33 GLY HA3 . . 3.497 3.547 3.488 3.590 0.093 4 0 "[ . 1]" 1
188 1 24 ALA MB 1 26 TRP HE1 . . 4.200 2.771 2.679 2.833 . 0 0 "[ . 1]" 1
189 1 26 TRP HE1 1 33 GLY HA3 . . 5.000 3.252 3.213 3.276 . 0 0 "[ . 1]" 1
190 1 26 TRP HE1 1 34 PRO HD3 . . 5.000 5.046 5.030 5.058 0.058 7 0 "[ . 1]" 1
191 1 26 TRP HZ2 1 34 PRO HB2 . . 4.200 4.340 4.272 4.385 0.185 10 0 "[ . 1]" 1
192 1 26 TRP HZ2 1 34 PRO QG . . 5.000 2.798 2.749 2.863 . 0 0 "[ . 1]" 1
193 1 26 TRP HZ2 1 36 VAL MG1 . . 5.000 4.548 3.212 5.069 0.069 4 0 "[ . 1]" 1
194 1 26 TRP HZ2 1 36 VAL MG2 . . 5.000 4.267 2.933 5.092 0.092 2 0 "[ . 1]" 1
195 1 26 TRP H 1 27 ASN H . . 3.400 3.480 3.472 3.489 0.089 8 0 "[ . 1]" 1
196 1 26 TRP HA 1 27 ASN H . . 3.000 2.216 2.212 2.218 . 0 0 "[ . 1]" 1
197 1 26 TRP HB3 1 27 ASN H . . 3.913 3.994 3.982 4.003 0.090 1 0 "[ . 1]" 1
198 1 27 ASN H 1 27 ASN QB . . 3.370 2.309 2.160 2.369 . 0 0 "[ . 1]" 1
199 1 27 ASN QB 1 28 SER H . . 3.303 3.323 3.315 3.333 0.030 5 0 "[ . 1]" 1
200 1 27 ASN H 1 28 SER H . . 3.379 2.538 2.518 2.565 . 0 0 "[ . 1]" 1
201 1 27 ASN HA 1 28 SER H . . 3.230 3.322 3.316 3.326 0.096 4 0 "[ . 1]" 1
202 1 28 SER H 1 28 SER HB3 . . 3.012 2.526 2.118 3.018 0.006 1 0 "[ . 1]" 1
203 1 29 ARG H 1 29 ARG HG2 . . 3.657 2.280 2.192 2.494 . 0 0 "[ . 1]" 1
204 1 29 ARG HE 1 29 ARG HG2 . . 3.797 3.067 2.254 3.875 0.078 5 0 "[ . 1]" 1
205 1 29 ARG HA 1 30 LYS H . . 3.904 3.122 3.056 3.139 . 0 0 "[ . 1]" 1
206 1 29 ARG HG2 1 30 LYS H . . 3.654 3.789 3.721 3.844 0.190 4 0 "[ . 1]" 1
207 1 29 ARG HG3 1 30 LYS H . . 3.888 3.969 3.940 4.094 0.206 4 0 "[ . 1]" 1
208 1 30 LYS H 1 30 LYS HB3 . . 4.354 4.126 4.122 4.137 . 0 0 "[ . 1]" 1
209 1 30 LYS H 1 30 LYS QG . . 4.200 3.051 2.819 3.462 . 0 0 "[ . 1]" 1
210 1 30 LYS HA 1 31 THR H . . 3.280 3.083 2.744 3.147 . 0 0 "[ . 1]" 1
211 1 29 ARG HA 1 30 LYS HB2 . . 3.818 4.052 3.984 4.079 0.261 9 0 "[ . 1]" 1
212 1 26 TRP HB2 1 31 THR H . . 3.998 3.659 3.278 3.760 . 0 0 "[ . 1]" 1
213 1 29 ARG HG2 1 31 THR H . . 4.029 3.183 3.105 3.497 . 0 0 "[ . 1]" 1
214 1 31 THR H 1 31 THR MG . . 4.200 3.782 3.050 3.875 . 0 0 "[ . 1]" 1
215 1 31 THR HA 1 31 THR MG . . 3.400 2.185 2.163 2.367 . 0 0 "[ . 1]" 1
216 1 31 THR HA 1 32 CYS H . . 2.643 2.129 2.124 2.143 . 0 0 "[ . 1]" 1
217 1 10 CYS H 1 32 CYS H . . 5.000 4.195 4.120 4.284 . 0 0 "[ . 1]" 1
218 1 10 CYS QB 1 32 CYS H . . 5.000 4.818 4.713 4.944 . 0 0 "[ . 1]" 1
219 1 31 THR MG 1 32 CYS H . . 3.922 3.193 3.056 4.132 0.210 4 0 "[ . 1]" 1
220 1 32 CYS H 1 32 CYS HB2 . . 3.176 2.456 2.369 2.634 . 0 0 "[ . 1]" 1
221 1 32 CYS H 1 32 CYS HB3 . . 3.700 3.615 3.604 3.634 . 0 0 "[ . 1]" 1
222 1 9 PRO QD 1 32 CYS H . . 5.000 4.855 4.720 4.913 . 0 0 "[ . 1]" 1
223 1 25 CYS HA 1 32 CYS HA . . 3.618 2.518 2.415 2.571 . 0 0 "[ . 1]" 1
224 1 26 TRP HB3 1 32 CYS HA . . 4.200 4.391 4.354 4.448 0.248 7 0 "[ . 1]" 1
225 1 32 CYS HA 1 33 GLY H . . 3.000 2.216 2.189 2.237 . 0 0 "[ . 1]" 1
226 1 16 CYS HA 1 32 CYS HB3 . . 5.884 4.829 4.749 4.873 . 0 0 "[ . 1]" 1
227 1 22 CYS HA 1 33 GLY H . . 4.647 4.275 4.216 4.341 . 0 0 "[ . 1]" 1
228 1 24 ALA MB 1 33 GLY H . . 5.000 3.342 3.092 3.493 . 0 0 "[ . 1]" 1
229 1 25 CYS HA 1 33 GLY H . . 4.200 4.200 4.161 4.227 0.027 1 0 "[ . 1]" 1
230 1 26 TRP H 1 33 GLY H . . 4.200 4.223 4.211 4.249 0.049 5 0 "[ . 1]" 1
231 1 26 TRP HE1 1 33 GLY H . . 4.285 3.750 3.616 3.867 . 0 0 "[ . 1]" 1
232 1 32 CYS H 1 33 GLY H . . 4.607 4.650 4.628 4.664 0.057 8 0 "[ . 1]" 1
233 1 32 CYS HB2 1 33 GLY H . . 4.788 4.160 3.992 4.273 . 0 0 "[ . 1]" 1
234 1 32 CYS HB3 1 33 GLY H . . 3.674 2.993 2.860 3.125 . 0 0 "[ . 1]" 1
235 1 26 TRP HB2 1 33 GLY HA3 . . 5.000 3.706 3.692 3.741 . 0 0 "[ . 1]" 1
236 1 33 GLY HA3 1 34 PRO HD3 . . 4.200 3.298 3.258 3.339 . 0 0 "[ . 1]" 1
237 1 33 GLY HA2 1 34 PRO HD2 . . 4.200 2.622 2.580 2.664 . 0 0 "[ . 1]" 1
238 1 33 GLY HA3 1 34 PRO HD2 . . 4.200 2.390 2.350 2.430 . 0 0 "[ . 1]" 1
239 1 34 PRO QG 1 35 PHE H . . 4.200 4.226 4.140 4.284 0.084 5 0 "[ . 1]" 1
240 1 34 PRO HB3 1 35 PHE H . . 3.773 3.506 3.442 3.552 . 0 0 "[ . 1]" 1
241 1 35 PHE H 1 35 PHE HB2 . . 3.369 2.449 2.053 3.602 0.233 5 0 "[ . 1]" 1
242 1 35 PHE H 1 35 PHE HB3 . . 3.400 3.160 2.669 3.422 0.022 9 0 "[ . 1]" 1
243 1 35 PHE H 1 35 PHE QD . . 4.200 3.564 2.523 4.192 . 0 0 "[ . 1]" 1
244 1 35 PHE H 1 36 VAL H . . 4.200 3.920 2.662 4.504 0.304 4 0 "[ . 1]" 1
245 1 35 PHE HB3 1 36 VAL H . . 4.112 3.170 2.073 4.179 0.067 9 0 "[ . 1]" 1
246 1 35 PHE HA 1 36 VAL H . . 3.000 2.736 2.130 3.140 0.140 2 0 "[ . 1]" 1
247 1 35 PHE HB2 1 36 VAL H . . 3.916 3.733 3.450 4.041 0.125 9 0 "[ . 1]" 1
248 1 36 VAL H 1 36 VAL HB . . 3.903 3.321 2.788 3.890 . 0 0 "[ . 1]" 1
249 1 36 VAL H 1 36 VAL MG2 . . 4.050 2.919 2.162 3.985 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 15
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 40.301
_Distance_constraint_stats_list.Viol_max 0.171
_Distance_constraint_stats_list.Viol_rms 0.0474
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0269
_Distance_constraint_stats_list.Viol_average_violations_only 0.0760
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 ASP 0.791 0.118 9 0 "[ . 1]"
1 6 CYS 1.358 0.118 9 0 "[ . 1]"
1 7 GLY 0.000 0.000 . 0 "[ . 1]"
1 8 LYS 0.898 0.109 9 0 "[ . 1]"
1 10 CYS 0.326 0.047 10 0 "[ . 1]"
1 12 THR 1.560 0.171 10 0 "[ . 1]"
1 14 ASP 1.560 0.171 10 0 "[ . 1]"
1 21 PHE 0.000 0.000 . 0 "[ . 1]"
1 23 GLN 0.000 0.000 . 0 "[ . 1]"
1 24 ALA 0.455 0.155 7 0 "[ . 1]"
1 26 TRP 0.000 0.000 . 0 "[ . 1]"
1 28 SER 0.000 0.000 . 0 "[ . 1]"
1 30 LYS 0.326 0.047 10 0 "[ . 1]"
1 32 CYS 0.331 0.040 2 0 "[ . 1]"
1 33 GLY 0.455 0.155 7 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 24 ALA O 1 33 GLY N 3.300 2.200 3.300 3.047 2.920 3.204 . 0 0 "[ . 1]" 2
2 1 24 ALA O 1 33 GLY H 2.200 . 2.200 2.118 1.959 2.355 0.155 7 0 "[ . 1]" 2
3 1 8 LYS O 1 32 CYS N 3.300 2.200 3.300 2.746 2.727 2.777 . 0 0 "[ . 1]" 2
4 1 8 LYS O 1 32 CYS H 2.200 . 2.200 1.767 1.760 1.786 0.040 2 0 "[ . 1]" 2
5 1 7 GLY N 1 32 CYS O 3.300 2.200 3.300 3.007 2.892 3.115 . 0 0 "[ . 1]" 2
6 1 7 GLY H 1 32 CYS O 2.200 . 2.200 2.042 1.963 2.136 . 0 0 "[ . 1]" 2
7 1 26 TRP O 1 28 SER N 3.300 2.200 3.300 3.211 3.151 3.266 . 0 0 "[ . 1]" 2
8 1 12 THR O 1 14 ASP N 3.300 2.200 3.300 3.068 3.055 3.088 . 0 0 "[ . 1]" 2
9 1 12 THR O 1 14 ASP H 2.200 . 2.200 2.356 2.343 2.371 0.171 10 0 "[ . 1]" 2
10 1 10 CYS N 1 30 LYS O 3.300 2.200 3.300 2.770 2.718 3.162 . 0 0 "[ . 1]" 2
11 1 10 CYS H 1 30 LYS O 2.200 . 2.200 1.809 1.753 2.210 0.047 10 0 "[ . 1]" 2
12 1 6 CYS O 1 8 LYS N 3.300 2.200 3.300 3.357 3.337 3.409 0.109 9 0 "[ . 1]" 2
13 1 3 ASP O 1 6 CYS N 3.300 2.200 3.300 3.379 3.352 3.418 0.118 9 0 "[ . 1]" 2
14 1 21 PHE O 1 23 GLN N 3.300 2.200 3.300 2.968 2.842 3.035 . 0 0 "[ . 1]" 2
15 1 21 PHE O 1 23 GLN H 2.200 . 2.200 2.113 1.999 2.182 . 0 0 "[ . 1]" 2
stop_
save_
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