NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396823 |
1sop   |
6200 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sop
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 164
_Distance_constraint_stats_list.Viol_count 355
_Distance_constraint_stats_list.Viol_total 332.072
_Distance_constraint_stats_list.Viol_max 0.949
_Distance_constraint_stats_list.Viol_rms 0.0703
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0202
_Distance_constraint_stats_list.Viol_average_violations_only 0.0935
_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 2 PRO 0.271 0.077 10 0 "[ . 1]"
1 3 CYS 7.655 0.949 10 2 "[- . +]"
1 4 PRO 4.360 0.949 10 2 "[- . +]"
1 5 PRO 0.234 0.039 10 0 "[ . 1]"
1 6 VAL 1.254 0.158 7 0 "[ . 1]"
1 7 CYS 3.692 0.599 10 4 "[ -* * +]"
1 8 VAL 4.475 0.599 10 4 "[ -* * +]"
1 9 ALA 0.507 0.066 10 0 "[ . 1]"
1 10 GLN 2.247 0.174 4 0 "[ . 1]"
1 11 CYS 0.345 0.046 2 0 "[ . 1]"
1 12 VAL 4.037 0.155 3 0 "[ . 1]"
1 13 PRO 3.874 0.177 3 0 "[ . 1]"
1 14 THR 0.783 0.100 9 0 "[ . 1]"
1 15 CYS 3.480 0.179 9 0 "[ . 1]"
1 16 PRO 2.210 0.179 9 0 "[ . 1]"
1 17 GLN 2.300 0.098 2 0 "[ . 1]"
1 18 TYR 2.325 0.167 3 0 "[ . 1]"
1 19 CYS 3.178 0.351 10 0 "[ . 1]"
1 20 CYS 1.333 0.148 8 0 "[ . 1]"
1 21 PRO 4.748 0.652 5 1 "[ + 1]"
1 22 ALA 3.054 0.227 8 0 "[ . 1]"
1 23 LYS 0.923 0.652 5 1 "[ + 1]"
1 24 ARG 0.000 0.000 . 0 "[ . 1]"
1 25 LYS 0.000 0.000 . 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 3 CYS H 1 3 CYS HB3 2.800 . 2.800 2.723 2.356 3.557 0.757 10 2 "[- . +]" 1
2 1 3 CYS H 1 3 CYS HB2 3.400 . 3.400 2.767 2.400 3.177 . 0 0 "[ . 1]" 1
3 1 3 CYS HA 1 3 CYS HB2 2.800 . 2.800 2.406 2.121 3.107 0.307 1 0 "[ . 1]" 1
4 1 3 CYS HA 1 4 PRO HD3 2.800 . 2.800 2.082 2.029 2.341 . 0 0 "[ . 1]" 1
5 1 3 CYS HA 1 4 PRO HD2 2.800 . 2.800 2.667 2.409 2.826 0.026 9 0 "[ . 1]" 1
6 1 3 CYS HA 1 16 PRO HD2 3.400 . 3.400 3.249 2.621 3.458 0.058 8 0 "[ . 1]" 1
7 1 3 CYS HB2 1 4 PRO HD2 4.000 . 4.000 4.146 3.883 4.792 0.792 1 1 "[+ . 1]" 1
8 1 3 CYS HB2 1 8 VAL MG2 4.000 . 5.100 4.024 2.273 4.320 . 0 0 "[ . 1]" 1
9 1 3 CYS HB3 1 8 VAL MG2 4.000 . 5.100 3.412 2.833 4.163 . 0 0 "[ . 1]" 1
10 1 3 CYS HB2 1 19 CYS QB 3.400 . 4.300 2.856 2.268 4.651 0.351 10 0 "[ . 1]" 1
11 1 3 CYS HB2 1 19 CYS HA 4.800 . 4.800 3.574 2.579 5.048 0.248 10 0 "[ . 1]" 1
12 1 2 PRO HA 1 3 CYS H 2.300 . 2.300 2.327 2.297 2.377 0.077 10 0 "[ . 1]" 1
13 1 2 PRO QB 1 3 CYS H 3.400 . 4.300 3.004 2.062 3.912 . 0 0 "[ . 1]" 1
14 1 3 CYS H 1 16 PRO QG 4.000 . 4.900 4.047 3.364 4.466 . 0 0 "[ . 1]" 1
15 1 2 PRO QD 1 3 CYS H 4.000 . 4.900 4.454 4.438 4.467 . 0 0 "[ . 1]" 1
16 1 3 CYS H 1 18 TYR QE 4.000 . 6.200 2.976 2.057 4.790 . 0 0 "[ . 1]" 1
17 1 4 PRO HA 1 5 PRO QD 2.300 . 3.200 2.165 2.115 2.249 . 0 0 "[ . 1]" 1
18 1 3 CYS HB2 1 4 PRO HD3 4.000 . 4.000 4.263 4.073 4.949 0.949 10 2 "[- . +]" 1
19 1 4 PRO HD2 1 7 CYS HB3 3.400 . 3.400 2.884 2.494 3.404 0.004 3 0 "[ . 1]" 1
20 1 4 PRO HD2 1 15 CYS HA 4.800 . 4.800 4.001 3.802 4.436 . 0 0 "[ . 1]" 1
21 1 4 PRO HD2 1 16 PRO HD2 4.000 . 4.000 2.631 2.459 2.938 . 0 0 "[ . 1]" 1
22 1 4 PRO QG 1 7 CYS HB3 4.000 . 4.900 3.984 3.592 4.401 . 0 0 "[ . 1]" 1
23 1 5 PRO HA 1 8 VAL MG2 2.800 . 3.900 2.506 2.299 2.704 . 0 0 "[ . 1]" 1
24 1 4 PRO HB3 1 5 PRO QD 3.400 . 4.300 3.113 2.603 3.597 . 0 0 "[ . 1]" 1
25 1 6 VAL HA 1 9 ALA MB 3.400 . 4.500 3.506 3.489 3.523 . 0 0 "[ . 1]" 1
26 1 4 PRO HA 1 6 VAL H 4.800 . 4.800 4.307 4.077 4.619 . 0 0 "[ . 1]" 1
27 1 4 PRO HB3 1 6 VAL H 4.000 . 4.000 3.859 3.680 4.016 0.016 2 0 "[ . 1]" 1
28 1 4 PRO HB2 1 6 VAL H 3.400 . 3.400 3.361 3.204 3.417 0.017 9 0 "[ . 1]" 1
29 1 5 PRO HA 1 6 VAL H 3.400 . 4.000 3.525 3.478 3.561 . 0 0 "[ . 1]" 1
30 1 5 PRO QB 1 6 VAL H 3.400 . 4.300 3.240 2.838 3.549 . 0 0 "[ . 1]" 1
31 1 5 PRO QD 1 6 VAL H 3.400 . 4.300 3.034 2.898 3.193 . 0 0 "[ . 1]" 1
32 1 6 VAL HA 1 6 VAL HB 2.800 . 2.800 2.722 2.470 2.958 0.158 7 0 "[ . 1]" 1
33 1 6 VAL H 1 6 VAL HB 2.800 . 2.800 2.666 2.523 2.810 0.010 10 0 "[ . 1]" 1
34 1 6 VAL H 1 7 CYS H 3.400 . 3.400 2.599 2.465 2.689 . 0 0 "[ . 1]" 1
35 1 6 VAL H 1 8 VAL H 4.000 . 4.000 3.990 3.948 4.015 0.015 1 0 "[ . 1]" 1
36 1 7 CYS HA 1 10 GLN QB 3.400 . 4.300 3.183 2.389 3.969 . 0 0 "[ . 1]" 1
37 1 7 CYS HA 1 10 GLN QG 3.400 . 4.300 3.318 2.311 3.968 . 0 0 "[ . 1]" 1
38 1 7 CYS HA 1 11 CYS HA 3.400 . 3.400 3.372 3.200 3.429 0.029 2 0 "[ . 1]" 1
39 1 4 PRO HB2 1 7 CYS H 4.000 . 4.000 2.297 2.134 2.524 . 0 0 "[ . 1]" 1
40 1 4 PRO QG 1 7 CYS H 4.800 . 5.700 4.126 3.958 4.357 . 0 0 "[ . 1]" 1
41 1 6 VAL HA 1 7 CYS H 4.000 . 4.000 3.583 3.548 3.609 . 0 0 "[ . 1]" 1
42 1 6 VAL HB 1 7 CYS H 4.900 . 4.900 3.486 2.742 4.228 . 0 0 "[ . 1]" 1
43 1 6 VAL QG 1 7 CYS H 3.400 . 5.800 2.931 2.394 3.430 . 0 0 "[ . 1]" 1
44 1 7 CYS H 1 8 VAL H 3.400 . 3.400 2.766 2.580 2.905 . 0 0 "[ . 1]" 1
45 1 5 PRO HA 1 8 VAL H 3.400 . 3.400 3.423 3.408 3.439 0.039 10 0 "[ . 1]" 1
46 1 6 VAL HA 1 8 VAL H 4.000 . 4.000 4.032 3.998 4.070 0.070 6 0 "[ . 1]" 1
47 1 7 CYS HA 1 8 VAL H 3.400 . 3.400 3.401 3.357 3.439 0.039 2 0 "[ . 1]" 1
48 1 7 CYS HB3 1 8 VAL H 3.400 . 3.400 3.378 2.533 3.999 0.599 10 4 "[ -* * +]" 1
49 1 7 CYS HB2 1 8 VAL H 4.000 . 4.000 3.503 3.400 3.630 . 0 0 "[ . 1]" 1
50 1 8 VAL H 1 8 VAL HB 2.800 . 2.800 2.668 2.607 2.794 . 0 0 "[ . 1]" 1
51 1 8 VAL H 1 8 VAL MG2 2.800 . 3.900 2.440 2.300 2.581 . 0 0 "[ . 1]" 1
52 1 6 VAL HA 1 9 ALA H 4.000 . 4.000 3.694 3.498 3.872 . 0 0 "[ . 1]" 1
53 1 8 VAL HA 1 9 ALA H 3.400 . 3.400 3.451 3.436 3.466 0.066 10 0 "[ . 1]" 1
54 1 8 VAL HB 1 9 ALA H 4.900 . 4.900 2.982 2.549 3.237 . 0 0 "[ . 1]" 1
55 1 8 VAL MG1 1 9 ALA H 4.000 . 5.100 3.638 3.345 3.841 . 0 0 "[ . 1]" 1
56 1 8 VAL H 1 9 ALA H 3.400 . 3.400 2.723 2.572 2.856 . 0 0 "[ . 1]" 1
57 1 10 GLN QB 1 12 VAL MG1 3.400 . 5.400 2.590 2.184 3.478 . 0 0 "[ . 1]" 1
58 1 10 GLN QB 1 12 VAL MG2 3.400 . 5.400 3.716 3.580 3.912 . 0 0 "[ . 1]" 1
59 1 6 VAL HA 1 10 GLN H 4.900 . 4.900 4.402 4.207 4.908 0.008 3 0 "[ . 1]" 1
60 1 7 CYS HA 1 10 GLN H 3.400 . 3.400 2.576 2.282 2.721 . 0 0 "[ . 1]" 1
61 1 8 VAL H 1 10 GLN H 4.000 . 4.000 3.959 3.736 4.030 0.030 6 0 "[ . 1]" 1
62 1 9 ALA MB 1 10 GLN H 2.800 . 3.900 2.597 2.363 3.171 . 0 0 "[ . 1]" 1
63 1 10 GLN H 1 10 GLN HA 2.800 . 2.800 2.956 2.932 2.974 0.174 4 0 "[ . 1]" 1
64 1 10 GLN H 1 10 GLN QB 2.800 . 3.700 2.804 2.151 3.395 . 0 0 "[ . 1]" 1
65 1 10 GLN H 1 11 CYS H 4.000 . 4.000 3.890 3.561 4.013 0.013 4 0 "[ . 1]" 1
66 1 11 CYS HA 1 15 CYS QB 4.000 . 4.000 3.264 2.824 3.914 . 0 0 "[ . 1]" 1
67 1 11 CYS HA 1 12 VAL MG1 3.400 . 4.500 3.589 3.570 3.614 . 0 0 "[ . 1]" 1
68 1 11 CYS HA 1 12 VAL MG2 3.400 . 4.500 3.503 3.478 3.554 . 0 0 "[ . 1]" 1
69 1 11 CYS QB 1 21 PRO HD2 4.000 . 5.800 3.620 2.304 4.400 . 0 0 "[ . 1]" 1
70 1 10 GLN HA 1 11 CYS H 2.300 . 2.300 2.323 2.306 2.346 0.046 2 0 "[ . 1]" 1
71 1 10 GLN QB 1 11 CYS H 3.400 . 4.300 3.834 3.755 3.976 . 0 0 "[ . 1]" 1
72 1 12 VAL HA 1 12 VAL MG1 2.800 . 3.900 2.336 2.268 2.366 . 0 0 "[ . 1]" 1
73 1 12 VAL MG2 1 15 CYS QB 4.000 . 4.500 2.654 2.232 3.390 . 0 0 "[ . 1]" 1
74 1 7 CYS HA 1 12 VAL H 4.000 . 4.000 4.034 3.996 4.077 0.077 8 0 "[ . 1]" 1
75 1 10 GLN HA 1 12 VAL H 4.800 . 4.800 4.822 4.715 4.852 0.052 7 0 "[ . 1]" 1
76 1 10 GLN QB 1 12 VAL H 4.000 . 4.900 4.101 3.978 4.284 . 0 0 "[ . 1]" 1
77 1 11 CYS HA 1 12 VAL H 2.300 . 2.300 1.956 1.919 2.021 . 0 0 "[ . 1]" 1
78 1 11 CYS QB 1 12 VAL H 3.400 . 4.300 3.788 3.605 3.901 . 0 0 "[ . 1]" 1
79 1 12 VAL H 1 12 VAL HA 2.800 . 2.800 2.902 2.889 2.920 0.120 3 0 "[ . 1]" 1
80 1 12 VAL H 1 12 VAL HB 4.000 . 4.000 3.573 3.550 3.593 . 0 0 "[ . 1]" 1
81 1 12 VAL H 1 15 CYS QB 4.800 . 4.800 3.032 2.473 4.192 . 0 0 "[ . 1]" 1
82 1 12 VAL H 1 15 CYS H 4.800 . 4.800 4.126 3.937 4.260 . 0 0 "[ . 1]" 1
83 1 12 VAL HA 1 13 PRO HD3 2.300 . 2.300 2.084 2.052 2.099 . 0 0 "[ . 1]" 1
84 1 12 VAL HA 1 13 PRO HD2 2.800 . 2.800 2.939 2.932 2.955 0.155 3 0 "[ . 1]" 1
85 1 12 VAL HB 1 13 PRO HD2 2.300 . 2.300 2.122 2.104 2.153 . 0 0 "[ . 1]" 1
86 1 12 VAL HB 1 13 PRO HD3 2.800 . 2.800 2.897 2.893 2.900 0.100 10 0 "[ . 1]" 1
87 1 12 VAL MG2 1 13 PRO HD2 4.000 . 5.100 3.630 3.597 3.727 . 0 0 "[ . 1]" 1
88 1 12 VAL MG1 1 13 PRO HD3 3.400 . 4.500 3.541 3.377 3.626 . 0 0 "[ . 1]" 1
89 1 12 VAL MG2 1 14 THR HB 4.000 . 5.100 3.253 2.264 4.116 . 0 0 "[ . 1]" 1
90 1 12 VAL HB 1 14 THR H 4.000 . 4.000 3.246 3.165 3.342 . 0 0 "[ . 1]" 1
91 1 12 VAL HA 1 14 THR H 4.900 . 4.900 4.516 4.444 4.604 . 0 0 "[ . 1]" 1
92 1 13 PRO HA 1 14 THR H 3.400 . 3.400 3.412 3.351 3.443 0.043 2 0 "[ . 1]" 1
93 1 13 PRO HB2 1 14 THR H 3.400 . 3.400 3.172 3.000 3.420 0.020 3 0 "[ . 1]" 1
94 1 13 PRO HB3 1 14 THR H 4.800 . 4.800 4.301 4.189 4.463 . 0 0 "[ . 1]" 1
95 1 13 PRO HD3 1 14 THR H 4.800 . 4.800 4.304 4.211 4.410 . 0 0 "[ . 1]" 1
96 1 13 PRO HD2 1 14 THR H 3.400 . 3.400 3.193 3.037 3.405 0.005 3 0 "[ . 1]" 1
97 1 14 THR H 1 15 CYS H 2.800 . 2.800 2.563 2.514 2.637 . 0 0 "[ . 1]" 1
98 1 15 CYS HA 1 15 CYS QB 2.800 . 2.800 2.132 2.003 2.347 . 0 0 "[ . 1]" 1
99 1 7 CYS HA 1 15 CYS QB 4.800 . 4.800 4.199 3.774 4.519 . 0 0 "[ . 1]" 1
100 1 15 CYS QB 1 16 PRO HD3 3.400 . 3.400 3.365 3.244 3.425 0.025 4 0 "[ . 1]" 1
101 1 15 CYS QB 1 16 PRO HD2 2.800 . 2.800 2.489 2.199 2.854 0.054 8 0 "[ . 1]" 1
102 1 12 VAL MG2 1 15 CYS H 3.400 . 3.500 2.458 2.395 2.549 . 0 0 "[ . 1]" 1
103 1 12 VAL MG1 1 15 CYS H 4.800 . 5.900 4.989 4.965 5.023 . 0 0 "[ . 1]" 1
104 1 13 PRO HA 1 15 CYS H 3.400 . 3.400 3.526 3.494 3.577 0.177 3 0 "[ . 1]" 1
105 1 14 THR HA 1 15 CYS H 3.400 . 3.400 3.453 3.407 3.500 0.100 9 0 "[ . 1]" 1
106 1 14 THR HB 1 15 CYS H 4.800 . 4.800 3.716 2.988 4.520 . 0 0 "[ . 1]" 1
107 1 14 THR MG 1 15 CYS H 4.000 . 5.100 4.048 3.262 4.282 . 0 0 "[ . 1]" 1
108 1 15 CYS H 1 15 CYS QB . . 2.800 2.502 2.285 2.796 . 0 0 "[ . 1]" 1
109 1 4 PRO QG 1 16 PRO HD2 3.400 . 4.300 3.605 3.213 3.876 . 0 0 "[ . 1]" 1
110 1 15 CYS HA 1 16 PRO HD2 2.300 . 2.300 2.443 2.423 2.479 0.179 9 0 "[ . 1]" 1
111 1 15 CYS HA 1 16 PRO HD3 2.300 . 2.300 2.104 2.008 2.226 . 0 0 "[ . 1]" 1
112 1 16 PRO HD2 1 19 CYS QB 3.400 . 4.300 2.601 2.384 2.795 . 0 0 "[ . 1]" 1
113 1 16 PRO HA 1 17 GLN H 2.300 . 2.300 2.290 2.257 2.327 0.027 7 0 "[ . 1]" 1
114 1 16 PRO HB2 1 17 GLN H 4.000 . 4.000 2.984 2.645 3.471 . 0 0 "[ . 1]" 1
115 1 16 PRO HB3 1 17 GLN H 3.400 . 3.400 3.387 3.173 3.421 0.021 2 0 "[ . 1]" 1
116 1 17 GLN H 1 17 GLN HA 2.800 . 2.800 2.884 2.873 2.898 0.098 2 0 "[ . 1]" 1
117 1 17 GLN H 1 18 TYR H 3.400 . 3.400 2.849 2.792 2.889 . 0 0 "[ . 1]" 1
118 1 2 PRO QG 1 18 TYR QD 4.000 . 7.100 5.375 3.443 5.784 . 0 0 "[ . 1]" 1
119 1 16 PRO HB2 1 18 TYR QD 4.000 . 6.200 3.364 3.241 3.552 . 0 0 "[ . 1]" 1
120 1 16 PRO HB3 1 18 TYR QD 3.400 . 5.600 4.338 3.775 4.634 . 0 0 "[ . 1]" 1
121 1 18 TYR HB3 1 18 TYR QD 2.300 . 4.500 2.439 2.405 2.533 . 0 0 "[ . 1]" 1
122 1 18 TYR HB2 1 18 TYR QD 2.300 . 4.500 2.530 2.435 2.578 . 0 0 "[ . 1]" 1
123 1 18 TYR HA 1 18 TYR QD 3.400 . 5.600 3.850 3.835 3.864 . 0 0 "[ . 1]" 1
124 1 18 TYR QD 1 19 CYS HA 4.000 . 6.200 3.864 3.448 4.426 . 0 0 "[ . 1]" 1
125 1 2 PRO HA 1 18 TYR QE 4.800 . 7.000 3.327 2.196 4.674 . 0 0 "[ . 1]" 1
126 1 2 PRO QG 1 18 TYR QE 3.400 . 6.500 3.697 2.574 4.177 . 0 0 "[ . 1]" 1
127 1 16 PRO HA 1 18 TYR QE 4.800 . 7.000 5.113 4.523 5.422 . 0 0 "[ . 1]" 1
128 1 16 PRO HB2 1 18 TYR QE 3.400 . 5.600 3.278 3.117 3.615 . 0 0 "[ . 1]" 1
129 1 16 PRO HB3 1 18 TYR QE 2.800 . 5.000 3.486 3.084 3.785 . 0 0 "[ . 1]" 1
130 1 16 PRO HA 1 18 TYR H 4.800 . 4.800 4.518 4.437 4.634 . 0 0 "[ . 1]" 1
131 1 16 PRO HB2 1 18 TYR H 3.400 . 3.400 2.988 2.684 3.408 0.008 1 0 "[ . 1]" 1
132 1 17 GLN HA 1 18 TYR H 3.400 . 3.400 3.474 3.454 3.496 0.096 10 0 "[ . 1]" 1
133 1 17 GLN QB 1 18 TYR H 3.400 . 4.300 3.153 2.781 3.795 . 0 0 "[ . 1]" 1
134 1 18 TYR H 1 18 TYR HB3 3.400 . 3.400 2.740 2.623 2.843 . 0 0 "[ . 1]" 1
135 1 18 TYR H 1 18 TYR HB2 3.400 . 3.400 3.556 3.544 3.567 0.167 3 0 "[ . 1]" 1
136 1 18 TYR H 1 19 CYS H 2.800 . 2.800 2.659 2.565 2.803 0.003 10 0 "[ . 1]" 1
137 1 16 PRO HD3 1 19 CYS QB 3.400 . 4.300 3.893 3.749 3.996 . 0 0 "[ . 1]" 1
138 1 16 PRO HB2 1 19 CYS H 3.400 . 3.400 3.050 2.496 3.369 . 0 0 "[ . 1]" 1
139 1 16 PRO HB3 1 19 CYS H 4.800 . 4.800 4.599 4.012 4.812 0.012 6 0 "[ . 1]" 1
140 1 16 PRO HD2 1 19 CYS H 4.800 . 4.800 4.730 4.457 4.839 0.039 6 0 "[ . 1]" 1
141 1 17 GLN HA 1 19 CYS H 3.400 . 3.400 3.455 3.440 3.477 0.077 6 0 "[ . 1]" 1
142 1 17 GLN H 1 19 CYS H 4.000 . 4.000 3.902 3.824 3.954 . 0 0 "[ . 1]" 1
143 1 18 TYR HB3 1 19 CYS H 4.800 . 4.800 4.437 4.336 4.530 . 0 0 "[ . 1]" 1
144 1 19 CYS H 1 19 CYS QB 2.300 . 3.200 2.432 2.359 2.582 . 0 0 "[ . 1]" 1
145 1 19 CYS H 1 19 CYS HA 2.800 . 2.800 2.928 2.910 2.964 0.164 1 0 "[ . 1]" 1
146 1 20 CYS HA 1 21 PRO HD3 2.300 . 2.300 2.170 2.055 2.304 0.004 9 0 "[ . 1]" 1
147 1 20 CYS HA 1 21 PRO HD2 2.300 . 2.300 2.394 2.330 2.448 0.148 8 0 "[ . 1]" 1
148 1 20 CYS QB 1 21 PRO HD2 2.800 . 3.700 3.057 2.981 3.129 . 0 0 "[ . 1]" 1
149 1 17 GLN HA 1 20 CYS H 3.400 . 3.400 3.093 2.558 3.402 0.002 1 0 "[ . 1]" 1
150 1 17 GLN HA 1 20 CYS QB 3.400 . 4.300 3.330 2.238 3.666 . 0 0 "[ . 1]" 1
151 1 19 CYS HA 1 20 CYS H 3.400 . 3.400 3.423 3.250 3.473 0.073 4 0 "[ . 1]" 1
152 1 19 CYS QB 1 20 CYS H 3.400 . 4.300 3.077 2.525 3.639 . 0 0 "[ . 1]" 1
153 1 19 CYS H 1 20 CYS H 3.400 . 3.400 2.444 2.323 2.635 . 0 0 "[ . 1]" 1
154 1 21 PRO HA 1 22 ALA H 2.300 . 2.300 2.314 1.624 2.497 0.197 9 0 "[ . 1]" 1
155 1 21 PRO HB3 1 22 ALA H 3.400 . 3.400 2.509 1.927 3.614 0.214 9 0 "[ . 1]" 1
156 1 21 PRO HB2 1 22 ALA H 3.400 . 3.400 2.238 1.629 3.535 0.135 4 0 "[ . 1]" 1
157 1 21 PRO HD2 1 22 ALA H 4.000 . 4.000 4.124 3.596 4.227 0.227 8 0 "[ . 1]" 1
158 1 22 ALA H 1 23 LYS H 3.400 . 3.400 2.740 1.859 3.089 . 0 0 "[ . 1]" 1
159 1 21 PRO HB2 1 23 LYS H 4.000 . 4.000 3.232 2.559 4.652 0.652 5 1 "[ + 1]" 1
160 1 22 ALA HA 1 23 LYS H 2.300 . 2.300 2.075 1.978 2.367 0.067 9 0 "[ . 1]" 1
161 1 22 ALA MB 1 23 LYS H 2.800 . 3.900 3.428 3.379 3.514 . 0 0 "[ . 1]" 1
162 1 23 LYS HA 1 24 ARG H 2.800 . 2.800 2.176 2.085 2.441 . 0 0 "[ . 1]" 1
163 1 24 ARG HA 1 25 LYS H 2.300 . 2.300 2.120 2.080 2.171 . 0 0 "[ . 1]" 1
164 1 24 ARG H 1 25 LYS H 4.900 . 4.900 3.948 3.217 4.626 . 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 5
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.621
_Distance_constraint_stats_list.Viol_max 0.022
_Distance_constraint_stats_list.Viol_rms 0.0046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0155
_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 4 PRO 0.062 0.022 2 0 "[ . 1]"
1 6 VAL 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.062 0.022 2 0 "[ . 1]"
1 10 GLN 0.000 0.000 . 0 "[ . 1]"
1 12 VAL 0.000 0.000 . 0 "[ . 1]"
1 15 CYS 0.000 0.000 . 0 "[ . 1]"
1 16 PRO 0.000 0.000 . 0 "[ . 1]"
1 19 CYS 0.000 0.000 . 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 4 PRO O 1 8 VAL H . . 2.500 2.464 2.404 2.522 0.022 2 0 "[ . 1]" 2
2 1 6 VAL O 1 10 GLN H . . 2.500 2.050 1.901 2.484 . 0 0 "[ . 1]" 2
3 1 10 GLN O 1 12 VAL H . . 2.500 2.244 2.082 2.287 . 0 0 "[ . 1]" 2
4 1 12 VAL O 1 15 CYS H . . 2.500 2.091 2.041 2.200 . 0 0 "[ . 1]" 2
5 1 16 PRO O 1 19 CYS H . . 2.500 2.331 2.204 2.435 . 0 0 "[ . 1]" 2
stop_
save_
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