NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571157 |
2rt4   |
11524 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rt4
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 236
_Distance_constraint_stats_list.Viol_count 530
_Distance_constraint_stats_list.Viol_total 181.971
_Distance_constraint_stats_list.Viol_max 0.147
_Distance_constraint_stats_list.Viol_rms 0.0096
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0172
_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 GLY 0.008 0.007 16 0 "[ . 1 . 2]"
1 2 VAL 0.038 0.030 16 0 "[ . 1 . 2]"
1 3 VAL 0.749 0.066 4 0 "[ . 1 . 2]"
1 4 ARG 0.984 0.066 4 0 "[ . 1 . 2]"
1 5 GLN 0.481 0.045 11 0 "[ . 1 . 2]"
1 6 TRP 1.242 0.056 17 0 "[ . 1 . 2]"
1 7 SER 0.936 0.056 17 0 "[ . 1 . 2]"
1 8 GLY 0.325 0.024 6 0 "[ . 1 . 2]"
1 9 TYR 0.523 0.024 6 0 "[ . 1 . 2]"
1 10 ASP 0.342 0.040 14 0 "[ . 1 . 2]"
1 11 PRO 0.312 0.042 9 0 "[ . 1 . 2]"
1 12 ARG 0.419 0.042 9 0 "[ . 1 . 2]"
1 13 THR 2.554 0.147 9 0 "[ . 1 . 2]"
1 14 GLY 2.477 0.147 9 0 "[ . 1 . 2]"
1 15 THR 0.362 0.023 3 0 "[ . 1 . 2]"
1 16 TRP 0.895 0.048 8 0 "[ . 1 . 2]"
1 17 ARG 3.392 0.147 9 0 "[ . 1 . 2]"
1 18 SER 3.646 0.147 9 0 "[ . 1 . 2]"
1 19 SER 0.113 0.026 6 0 "[ . 1 . 2]"
1 20 ILE 0.740 0.040 11 0 "[ . 1 . 2]"
1 21 ALA 0.411 0.030 8 0 "[ . 1 . 2]"
1 22 TYR 0.631 0.030 8 0 "[ . 1 . 2]"
1 23 GLY 0.592 0.048 8 0 "[ . 1 . 2]"
1 24 GLY 0.015 0.005 1 0 "[ . 1 . 2]"
1 25 GLY 0.007 0.002 1 0 "[ . 1 . 2]"
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 GLY QA 1 2 VAL H 2.500 . 3.500 2.320 2.109 2.649 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 VAL MG1 3.500 . 4.500 4.107 3.653 4.507 0.007 16 0 "[ . 1 . 2]" 1
3 1 2 VAL HA 1 3 VAL H 2.000 . 2.800 2.230 2.150 2.585 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL QG 1 3 VAL HA 2.500 . 3.500 3.303 3.083 3.530 0.030 16 0 "[ . 1 . 2]" 1
5 1 3 VAL MG1 1 4 ARG QD 5.000 2.500 6.000 5.405 3.592 6.002 0.002 15 0 "[ . 1 . 2]" 1
6 1 3 VAL HB 1 4 ARG HA 5.000 2.500 6.000 4.782 4.452 6.040 0.040 16 0 "[ . 1 . 2]" 1
7 1 3 VAL HB 1 4 ARG H 3.500 . 4.500 3.237 1.977 4.534 0.034 16 0 "[ . 1 . 2]" 1
8 1 3 VAL HB 1 4 ARG QG 3.500 . 4.500 4.166 3.014 4.535 0.035 16 0 "[ . 1 . 2]" 1
9 1 3 VAL MG2 1 4 ARG HA 5.000 2.500 6.000 4.140 3.428 4.440 . 0 0 "[ . 1 . 2]" 1
10 1 3 VAL MG2 1 4 ARG H 3.500 . 4.500 3.377 2.805 4.179 . 0 0 "[ . 1 . 2]" 1
11 1 3 VAL HA 1 4 ARG H 2.000 . 2.800 2.717 2.391 2.866 0.066 4 0 "[ . 1 . 2]" 1
12 1 3 VAL MG2 1 4 ARG QB 3.500 . 4.500 4.141 3.280 4.516 0.016 12 0 "[ . 1 . 2]" 1
13 1 3 VAL HA 1 4 ARG QB 5.000 2.500 6.000 4.781 4.160 5.092 . 0 0 "[ . 1 . 2]" 1
14 1 3 VAL H 1 21 ALA MB 5.000 2.500 6.000 5.619 4.354 6.017 0.017 2 0 "[ . 1 . 2]" 1
15 1 4 ARG QB 1 5 GLN QG 5.000 2.500 6.000 4.939 3.329 6.021 0.021 8 0 "[ . 1 . 2]" 1
16 1 4 ARG QB 1 5 GLN H 2.500 . 3.500 3.058 1.969 3.545 0.045 11 0 "[ . 1 . 2]" 1
17 1 4 ARG QD 1 5 GLN H 5.000 2.500 6.000 4.990 3.150 5.951 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG QG 1 5 GLN H 3.500 . 4.500 4.246 3.319 4.518 0.018 1 0 "[ . 1 . 2]" 1
19 1 4 ARG HE 1 5 GLN H 5.000 2.500 6.000 5.182 3.265 6.018 0.018 9 0 "[ . 1 . 2]" 1
20 1 4 ARG HA 1 5 GLN H 2.000 . 2.800 2.211 2.129 2.627 . 0 0 "[ . 1 . 2]" 1
21 1 4 ARG HA 1 5 GLN QB 3.500 . 4.500 4.251 4.012 4.441 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG QD 1 20 ILE MG 5.000 2.500 6.000 5.755 3.771 6.034 0.034 3 0 "[ . 1 . 2]" 1
23 1 4 ARG H 1 20 ILE MG 3.500 . 4.500 4.020 3.332 4.533 0.033 13 0 "[ . 1 . 2]" 1
24 1 5 GLN QG 1 6 TRP HA 5.000 2.500 6.000 3.448 3.130 4.282 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLN QG 1 6 TRP HD1 5.000 2.500 6.000 4.688 3.540 5.174 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLN HA 1 6 TRP HD1 3.500 . 4.500 3.054 2.844 4.520 0.020 17 0 "[ . 1 . 2]" 1
27 1 5 GLN HA 1 6 TRP QB 5.000 2.500 6.000 4.119 4.042 4.612 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLN HA 1 6 TRP H 2.500 . 3.500 2.506 2.230 3.452 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLN QB 1 6 TRP HD1 5.000 2.500 6.000 4.182 2.492 5.075 0.008 17 0 "[ . 1 . 2]" 1
30 1 5 GLN QG 1 7 SER H 5.000 2.500 6.000 5.731 4.971 6.017 0.017 17 0 "[ . 1 . 2]" 1
31 1 5 GLN QB 1 16 TRP HH2 5.000 2.500 6.000 2.881 2.489 5.479 0.011 9 0 "[ . 1 . 2]" 1
32 1 5 GLN QB 1 16 TRP HE3 5.000 2.500 6.000 5.592 4.750 6.010 0.010 8 0 "[ . 1 . 2]" 1
33 1 5 GLN HA 1 16 TRP HZ3 5.000 2.500 6.000 3.726 2.482 5.926 0.018 3 0 "[ . 1 . 2]" 1
34 1 5 GLN QB 1 20 ILE QG 3.500 . 4.500 4.334 2.360 4.540 0.040 11 0 "[ . 1 . 2]" 1
35 1 5 GLN HA 1 20 ILE QG 3.500 . 4.500 2.914 2.282 4.449 . 0 0 "[ . 1 . 2]" 1
36 1 5 GLN HA 1 20 ILE MG 5.000 2.500 6.000 2.874 2.491 5.560 0.009 2 0 "[ . 1 . 2]" 1
37 1 6 TRP HD1 1 7 SER H 3.500 . 4.500 4.510 4.502 4.519 0.019 13 0 "[ . 1 . 2]" 1
38 1 6 TRP HE3 1 7 SER HA 5.000 2.500 6.000 5.187 4.487 5.993 . 0 0 "[ . 1 . 2]" 1
39 1 6 TRP HA 1 7 SER QB 5.000 2.500 6.000 4.685 4.268 5.093 . 0 0 "[ . 1 . 2]" 1
40 1 6 TRP QB 1 7 SER HA 5.000 2.500 6.000 4.518 4.490 4.536 . 0 0 "[ . 1 . 2]" 1
41 1 6 TRP HE1 1 7 SER H 5.000 2.500 6.000 5.508 5.333 5.785 . 0 0 "[ . 1 . 2]" 1
42 1 6 TRP H 1 7 SER QB 5.000 2.500 6.000 5.830 5.645 5.994 . 0 0 "[ . 1 . 2]" 1
43 1 6 TRP QB 1 7 SER H 2.500 . 3.500 1.967 1.944 1.984 0.056 17 0 "[ . 1 . 2]" 1
44 1 6 TRP HZ3 1 7 SER QB 5.000 2.500 6.000 4.306 2.631 6.002 0.002 18 0 "[ . 1 . 2]" 1
45 1 6 TRP H 1 7 SER H 3.500 . 4.500 4.265 4.184 4.337 . 0 0 "[ . 1 . 2]" 1
46 1 6 TRP HE3 1 7 SER H 3.500 . 4.500 2.619 2.056 3.465 . 0 0 "[ . 1 . 2]" 1
47 1 6 TRP HZ3 1 8 GLY QA 5.000 2.500 6.000 4.530 3.847 5.456 . 0 0 "[ . 1 . 2]" 1
48 1 6 TRP HD1 1 8 GLY H 5.000 2.500 6.000 3.351 3.173 3.562 . 0 0 "[ . 1 . 2]" 1
49 1 6 TRP HZ2 1 8 GLY QA 5.000 2.500 6.000 2.728 2.493 3.409 0.007 13 0 "[ . 1 . 2]" 1
50 1 6 TRP QB 1 8 GLY H 5.000 2.500 6.000 3.751 3.459 3.985 . 0 0 "[ . 1 . 2]" 1
51 1 6 TRP HE1 1 8 GLY QA 5.000 2.500 6.000 2.557 2.485 2.854 0.015 5 0 "[ . 1 . 2]" 1
52 1 6 TRP HE1 1 17 ARG QB 5.000 2.500 6.000 4.407 3.474 6.018 0.018 5 0 "[ . 1 . 2]" 1
53 1 6 TRP HZ3 1 17 ARG QG 5.000 2.500 6.000 5.809 5.154 6.023 0.023 13 0 "[ . 1 . 2]" 1
54 1 6 TRP HE1 1 19 SER H 5.000 2.500 6.000 4.722 3.913 5.267 . 0 0 "[ . 1 . 2]" 1
55 1 6 TRP HD1 1 20 ILE MG 5.000 2.500 6.000 3.766 3.389 4.821 . 0 0 "[ . 1 . 2]" 1
56 1 6 TRP H 1 20 ILE MG 3.500 . 4.500 4.250 3.817 4.501 0.001 8 0 "[ . 1 . 2]" 1
57 1 6 TRP HE1 1 20 ILE HA 5.000 2.500 6.000 5.520 4.690 6.030 0.030 11 0 "[ . 1 . 2]" 1
58 1 6 TRP HE1 1 20 ILE H 5.000 2.500 6.000 3.721 2.848 4.235 . 0 0 "[ . 1 . 2]" 1
59 1 7 SER H 1 8 GLY H 2.500 . 3.500 2.986 2.674 3.290 . 0 0 "[ . 1 . 2]" 1
60 1 7 SER HA 1 8 GLY QA 5.000 2.500 6.000 4.264 4.126 4.520 . 0 0 "[ . 1 . 2]" 1
61 1 8 GLY QA 1 9 TYR QB 5.000 2.500 6.000 4.332 4.260 4.378 . 0 0 "[ . 1 . 2]" 1
62 1 8 GLY H 1 9 TYR QB 5.000 2.500 6.000 4.192 3.813 4.705 . 0 0 "[ . 1 . 2]" 1
63 1 8 GLY QA 1 9 TYR H . . 2.800 2.803 2.764 2.824 0.024 6 0 "[ . 1 . 2]" 1
64 1 8 GLY QA 1 16 TRP HE3 3.500 . 4.500 3.179 2.236 3.753 . 0 0 "[ . 1 . 2]" 1
65 1 8 GLY H 1 16 TRP HZ3 5.000 2.500 6.000 3.253 2.491 5.169 0.009 16 0 "[ . 1 . 2]" 1
66 1 8 GLY QA 1 16 TRP HZ3 . 2.500 4.500 3.853 3.248 4.505 0.005 11 0 "[ . 1 . 2]" 1
67 1 8 GLY H 1 17 ARG QG 5.000 2.500 6.000 4.964 4.335 5.829 . 0 0 "[ . 1 . 2]" 1
68 1 8 GLY QA 1 17 ARG H 5.000 2.500 6.000 3.428 2.819 4.209 . 0 0 "[ . 1 . 2]" 1
69 1 8 GLY QA 1 17 ARG QG 3.500 . 4.500 2.603 2.034 3.311 . 0 0 "[ . 1 . 2]" 1
70 1 8 GLY H 1 20 ILE MG 5.000 2.500 6.000 5.918 5.461 6.005 0.005 7 0 "[ . 1 . 2]" 1
71 1 9 TYR QD 1 10 ASP H 3.500 . 4.500 3.509 2.906 3.791 . 0 0 "[ . 1 . 2]" 1
72 1 9 TYR QE 1 10 ASP H 5.000 2.500 6.000 4.571 4.151 4.846 . 0 0 "[ . 1 . 2]" 1
73 1 9 TYR HA 1 10 ASP H 2.000 . 2.800 2.147 2.129 2.200 . 0 0 "[ . 1 . 2]" 1
74 1 9 TYR QB 1 10 ASP H 3.500 . 4.500 3.792 3.614 3.884 . 0 0 "[ . 1 . 2]" 1
75 1 9 TYR HA 1 10 ASP QB 5.000 2.500 6.000 4.201 4.015 4.566 . 0 0 "[ . 1 . 2]" 1
76 1 9 TYR QD 1 10 ASP HA 5.000 2.500 6.000 4.383 4.166 4.661 . 0 0 "[ . 1 . 2]" 1
77 1 9 TYR HA 1 10 ASP HA 5.000 2.500 6.000 4.386 4.379 4.395 . 0 0 "[ . 1 . 2]" 1
78 1 9 TYR H 1 10 ASP QB 5.000 2.500 6.000 5.708 5.366 6.015 0.015 16 0 "[ . 1 . 2]" 1
79 1 9 TYR QD 1 11 PRO QB 5.000 2.500 6.000 3.856 3.253 4.484 . 0 0 "[ . 1 . 2]" 1
80 1 9 TYR QE 1 11 PRO QB 2.500 . 3.500 2.529 1.927 3.343 . 0 0 "[ . 1 . 2]" 1
81 1 9 TYR QB 1 11 PRO QD 5.000 2.500 6.000 3.828 3.461 4.260 . 0 0 "[ . 1 . 2]" 1
82 1 9 TYR QE 1 11 PRO HA 3.500 . 4.500 2.924 2.348 3.505 . 0 0 "[ . 1 . 2]" 1
83 1 9 TYR QD 1 11 PRO QD 3.500 . 4.500 2.643 1.999 3.488 0.001 19 0 "[ . 1 . 2]" 1
84 1 9 TYR QE 1 11 PRO QG 2.500 . 3.500 3.344 2.804 3.518 0.018 20 0 "[ . 1 . 2]" 1
85 1 9 TYR QD 1 11 PRO QG 3.500 . 4.500 3.341 2.455 3.994 . 0 0 "[ . 1 . 2]" 1
86 1 9 TYR QE 1 11 PRO QD 5.000 2.500 6.000 3.496 2.930 4.321 . 0 0 "[ . 1 . 2]" 1
87 1 9 TYR QE 1 15 THR HA 3.500 . 4.500 4.000 2.877 4.489 . 0 0 "[ . 1 . 2]" 1
88 1 9 TYR QE 1 15 THR H 5.000 2.500 6.000 4.301 3.322 5.029 . 0 0 "[ . 1 . 2]" 1
89 1 9 TYR QD 1 15 THR HA 5.000 2.500 6.000 4.501 4.119 4.654 . 0 0 "[ . 1 . 2]" 1
90 1 9 TYR QE 1 15 THR MG 5.000 2.500 6.000 5.236 4.490 5.566 . 0 0 "[ . 1 . 2]" 1
91 1 9 TYR QD 1 15 THR MG 5.000 2.500 6.000 5.948 5.637 6.012 0.012 16 0 "[ . 1 . 2]" 1
92 1 9 TYR QD 1 15 THR H 5.000 2.500 6.000 4.790 3.762 5.324 . 0 0 "[ . 1 . 2]" 1
93 1 9 TYR QD 1 16 TRP HZ2 3.500 . 4.500 3.727 3.349 4.221 . 0 0 "[ . 1 . 2]" 1
94 1 9 TYR HA 1 16 TRP QB . 2.500 4.500 3.829 3.322 4.151 . 0 0 "[ . 1 . 2]" 1
95 1 9 TYR HA 1 16 TRP HE1 5.000 2.500 6.000 5.118 3.916 5.855 . 0 0 "[ . 1 . 2]" 1
96 1 9 TYR QD 1 16 TRP HE1 3.500 . 4.500 2.906 2.270 3.674 . 0 0 "[ . 1 . 2]" 1
97 1 9 TYR QB 1 16 TRP HH2 5.000 2.500 6.000 3.386 2.963 3.874 . 0 0 "[ . 1 . 2]" 1
98 1 9 TYR HA 1 16 TRP HE3 3.500 . 4.500 3.542 2.800 4.493 . 0 0 "[ . 1 . 2]" 1
99 1 9 TYR HA 1 16 TRP HZ2 5.000 2.500 6.000 5.380 4.853 5.849 . 0 0 "[ . 1 . 2]" 1
100 1 9 TYR H 1 16 TRP QB 5.000 2.500 6.000 5.260 4.562 6.007 0.007 15 0 "[ . 1 . 2]" 1
101 1 9 TYR QB 1 16 TRP HA 5.000 2.500 6.000 4.167 3.599 4.615 . 0 0 "[ . 1 . 2]" 1
102 1 9 TYR H 1 16 TRP HE3 5.000 2.500 6.000 3.751 2.780 4.587 . 0 0 "[ . 1 . 2]" 1
103 1 9 TYR QD 1 16 TRP QB 3.500 2.500 4.500 4.369 3.547 4.514 0.014 13 0 "[ . 1 . 2]" 1
104 1 9 TYR QB 1 16 TRP HD1 5.000 2.500 6.000 5.209 4.312 5.962 . 0 0 "[ . 1 . 2]" 1
105 1 9 TYR QE 1 16 TRP HE1 3.500 . 4.500 3.559 2.974 4.120 . 0 0 "[ . 1 . 2]" 1
106 1 9 TYR QB 1 16 TRP QB 5.000 2.500 6.000 4.750 4.279 5.107 . 0 0 "[ . 1 . 2]" 1
107 1 9 TYR H 1 16 TRP HZ3 3.500 . 4.500 3.564 2.525 4.382 . 0 0 "[ . 1 . 2]" 1
108 1 9 TYR QD 1 16 TRP HA 3.500 . 4.500 3.652 2.503 3.963 . 0 0 "[ . 1 . 2]" 1
109 1 9 TYR QB 1 16 TRP HE1 5.000 2.500 6.000 4.354 3.072 5.317 . 0 0 "[ . 1 . 2]" 1
110 1 9 TYR QE 1 16 TRP HD1 5.000 2.500 6.000 4.121 3.353 4.815 . 0 0 "[ . 1 . 2]" 1
111 1 9 TYR QD 1 16 TRP HD1 3.500 . 4.500 3.443 2.546 4.318 . 0 0 "[ . 1 . 2]" 1
112 1 9 TYR QB 1 16 TRP HZ3 5.000 2.500 6.000 3.464 2.688 4.437 . 0 0 "[ . 1 . 2]" 1
113 1 9 TYR QD 1 16 TRP H 5.000 2.500 6.000 4.467 3.631 5.032 . 0 0 "[ . 1 . 2]" 1
114 1 9 TYR H 1 16 TRP HA 5.000 2.500 6.000 4.667 4.183 5.355 . 0 0 "[ . 1 . 2]" 1
115 1 9 TYR HA 1 16 TRP HA 2.500 . 3.500 2.293 1.976 2.798 . 0 0 "[ . 1 . 2]" 1
116 1 9 TYR QE 1 16 TRP H 5.000 2.500 6.000 5.097 3.775 6.003 0.003 13 0 "[ . 1 . 2]" 1
117 1 9 TYR QB 1 16 TRP HE3 3.500 . 4.500 3.724 3.175 4.471 . 0 0 "[ . 1 . 2]" 1
118 1 9 TYR QB 1 16 TRP HZ2 5.000 2.500 6.000 3.511 2.747 4.192 . 0 0 "[ . 1 . 2]" 1
119 1 9 TYR QE 1 16 TRP HA 5.000 2.500 6.000 5.299 4.244 5.770 . 0 0 "[ . 1 . 2]" 1
120 1 9 TYR HA 1 17 ARG QG 3.500 . 4.500 4.332 3.675 4.519 0.019 14 0 "[ . 1 . 2]" 1
121 1 9 TYR QD 1 17 ARG H 5.000 2.500 6.000 5.711 4.636 6.007 0.007 17 0 "[ . 1 . 2]" 1
122 1 9 TYR HA 1 17 ARG H 3.500 . 4.500 3.885 3.313 4.265 . 0 0 "[ . 1 . 2]" 1
123 1 9 TYR QD 1 25 GLY QA 5.000 2.500 6.000 5.157 4.282 6.002 0.002 1 0 "[ . 1 . 2]" 1
124 1 10 ASP HA 1 11 PRO QD 2.000 . 2.800 1.905 1.862 1.970 . 0 0 "[ . 1 . 2]" 1
125 1 10 ASP HA 1 11 PRO QG 3.500 . 4.500 3.807 3.762 3.868 . 0 0 "[ . 1 . 2]" 1
126 1 10 ASP QB 1 11 PRO QD 5.000 2.500 6.000 3.647 3.432 3.803 . 0 0 "[ . 1 . 2]" 1
127 1 10 ASP H 1 11 PRO QD 3.500 . 4.500 3.853 3.722 4.014 . 0 0 "[ . 1 . 2]" 1
128 1 10 ASP HA 1 12 ARG H 3.500 . 4.500 3.500 3.322 3.805 . 0 0 "[ . 1 . 2]" 1
129 1 10 ASP QB 1 12 ARG QD 5.000 2.500 6.000 5.037 2.856 6.011 0.011 9 0 "[ . 1 . 2]" 1
130 1 10 ASP QB 1 12 ARG QB 5.000 2.500 6.000 3.965 2.880 5.460 . 0 0 "[ . 1 . 2]" 1
131 1 10 ASP QB 1 12 ARG H 5.000 2.500 6.000 3.783 2.889 4.500 . 0 0 "[ . 1 . 2]" 1
132 1 10 ASP QB 1 13 THR H 3.500 . 4.500 3.250 2.614 3.744 . 0 0 "[ . 1 . 2]" 1
133 1 10 ASP QB 1 13 THR MG 3.500 . 4.500 3.677 2.062 4.505 0.005 18 0 "[ . 1 . 2]" 1
134 1 10 ASP QB 1 14 GLY H 3.500 . 4.500 4.431 4.186 4.540 0.040 14 0 "[ . 1 . 2]" 1
135 1 10 ASP QB 1 15 THR H 3.500 2.500 4.500 3.199 2.662 4.088 . 0 0 "[ . 1 . 2]" 1
136 1 10 ASP H 1 16 TRP HA 3.500 . 4.500 2.706 2.368 3.080 . 0 0 "[ . 1 . 2]" 1
137 1 10 ASP QB 1 17 ARG QG 3.500 2.500 4.500 3.944 3.137 4.511 0.011 16 0 "[ . 1 . 2]" 1
138 1 10 ASP H 1 17 ARG QG 3.500 . 4.500 4.441 4.168 4.514 0.014 20 0 "[ . 1 . 2]" 1
139 1 10 ASP QB 1 17 ARG QD 3.500 . 4.500 3.857 3.249 4.517 0.017 14 0 "[ . 1 . 2]" 1
140 1 10 ASP QB 1 17 ARG HE 5.000 2.500 6.000 4.584 2.496 6.023 0.023 6 0 "[ . 1 . 2]" 1
141 1 11 PRO QB 1 12 ARG H 3.500 . 4.500 3.149 2.644 3.497 . 0 0 "[ . 1 . 2]" 1
142 1 11 PRO QD 1 12 ARG HE 3.500 . 4.500 4.210 2.942 4.504 0.004 20 0 "[ . 1 . 2]" 1
143 1 11 PRO QD 1 12 ARG H 3.500 . 3.500 2.661 2.142 2.942 . 0 0 "[ . 1 . 2]" 1
144 1 11 PRO QD 1 12 ARG QB 5.000 2.500 6.000 4.391 3.827 4.819 . 0 0 "[ . 1 . 2]" 1
145 1 11 PRO QD 1 12 ARG QG 3.500 . 4.500 3.372 2.892 4.502 0.002 17 0 "[ . 1 . 2]" 1
146 1 11 PRO QG 1 12 ARG H 2.500 . 3.500 3.072 2.698 3.542 0.042 9 0 "[ . 1 . 2]" 1
147 1 11 PRO QG 1 12 ARG HE 5.000 2.500 6.000 4.911 2.716 5.794 . 0 0 "[ . 1 . 2]" 1
148 1 11 PRO QB 1 13 THR H 5.000 2.500 6.000 4.839 4.539 5.168 . 0 0 "[ . 1 . 2]" 1
149 1 11 PRO HA 1 14 GLY H 3.500 . 4.500 2.974 2.738 3.325 . 0 0 "[ . 1 . 2]" 1
150 1 11 PRO HA 1 15 THR H 5.000 2.500 6.000 4.233 3.883 4.670 . 0 0 "[ . 1 . 2]" 1
151 1 11 PRO QD 1 15 THR H 5.000 2.500 6.000 5.326 5.050 5.647 . 0 0 "[ . 1 . 2]" 1
152 1 12 ARG HE 1 13 THR MG 5.000 2.500 6.000 4.728 3.980 6.029 0.029 16 0 "[ . 1 . 2]" 1
153 1 12 ARG QB 1 13 THR MG 2.500 . 3.500 2.741 2.348 3.232 . 0 0 "[ . 1 . 2]" 1
154 1 12 ARG H 1 13 THR H 2.500 . 3.500 2.703 2.562 2.880 . 0 0 "[ . 1 . 2]" 1
155 1 12 ARG QB 1 13 THR H 2.500 . 3.500 2.817 2.398 3.514 0.014 15 0 "[ . 1 . 2]" 1
156 1 12 ARG H 1 13 THR MG 3.500 . 4.500 4.395 3.978 4.511 0.011 14 0 "[ . 1 . 2]" 1
157 1 12 ARG QD 1 13 THR MG 5.000 2.500 6.000 4.369 2.959 5.389 . 0 0 "[ . 1 . 2]" 1
158 1 12 ARG QB 1 14 GLY H 5.000 2.500 6.000 4.542 4.294 4.966 . 0 0 "[ . 1 . 2]" 1
159 1 13 THR MG 1 14 GLY H 3.500 . 4.500 4.100 3.291 4.282 . 0 0 "[ . 1 . 2]" 1
160 1 13 THR HB 1 14 GLY H 3.500 . 4.500 4.424 4.348 4.538 0.038 13 0 "[ . 1 . 2]" 1
161 1 13 THR H 1 14 GLY H 2.000 . 2.800 2.189 2.035 2.462 . 0 0 "[ . 1 . 2]" 1
162 1 13 THR HA 1 14 GLY H 2.000 . 2.800 2.915 2.885 2.947 0.147 9 0 "[ . 1 . 2]" 1
163 1 13 THR HB 1 15 THR H 5.000 2.500 6.000 4.619 3.867 6.007 0.007 13 0 "[ . 1 . 2]" 1
164 1 13 THR H 1 15 THR H 3.500 . 4.500 3.573 3.320 3.806 . 0 0 "[ . 1 . 2]" 1
165 1 14 GLY H 1 15 THR H 2.500 . 3.500 2.992 2.872 3.178 . 0 0 "[ . 1 . 2]" 1
166 1 14 GLY H 1 15 THR MG 5.000 2.500 6.000 4.506 4.226 4.663 . 0 0 "[ . 1 . 2]" 1
167 1 15 THR HA 1 16 TRP QB 5.000 2.500 6.000 4.425 4.185 4.572 . 0 0 "[ . 1 . 2]" 1
168 1 15 THR HA 1 16 TRP H 2.000 . 2.800 2.352 2.194 2.611 . 0 0 "[ . 1 . 2]" 1
169 1 15 THR MG 1 16 TRP HA 5.000 2.500 6.000 5.570 5.462 5.689 . 0 0 "[ . 1 . 2]" 1
170 1 15 THR MG 1 16 TRP H 3.500 . 4.500 3.648 3.516 3.819 . 0 0 "[ . 1 . 2]" 1
171 1 15 THR HB 1 16 TRP QB 3.500 . 4.500 4.421 4.233 4.514 0.014 20 0 "[ . 1 . 2]" 1
172 1 15 THR MG 1 16 TRP HD1 5.000 2.500 6.000 4.817 4.457 5.495 . 0 0 "[ . 1 . 2]" 1
173 1 15 THR MG 1 22 TYR QB 5.000 2.500 6.000 3.873 3.512 4.493 . 0 0 "[ . 1 . 2]" 1
174 1 15 THR H 1 22 TYR QB 5.000 2.500 6.000 6.006 5.876 6.023 0.023 3 0 "[ . 1 . 2]" 1
175 1 16 TRP HA 1 17 ARG QB 5.000 2.500 6.000 4.521 4.243 4.694 . 0 0 "[ . 1 . 2]" 1
176 1 16 TRP HA 1 17 ARG H 2.000 . 2.800 2.469 2.128 2.660 . 0 0 "[ . 1 . 2]" 1
177 1 16 TRP QB 1 17 ARG H 3.500 . 4.500 2.339 1.995 3.422 0.005 12 0 "[ . 1 . 2]" 1
178 1 16 TRP HE3 1 17 ARG H 3.500 . 4.500 3.408 2.567 4.175 . 0 0 "[ . 1 . 2]" 1
179 1 16 TRP HA 1 17 ARG QG 3.500 . 4.500 3.793 3.299 3.978 . 0 0 "[ . 1 . 2]" 1
180 1 16 TRP QB 1 17 ARG QG 5.000 2.500 6.000 4.311 3.957 4.793 . 0 0 "[ . 1 . 2]" 1
181 1 16 TRP QB 1 18 SER H 3.500 . 4.500 3.729 3.048 4.031 . 0 0 "[ . 1 . 2]" 1
182 1 16 TRP HE3 1 20 ILE MG 5.000 2.500 6.000 3.783 3.014 4.475 . 0 0 "[ . 1 . 2]" 1
183 1 16 TRP HZ3 1 20 ILE HB 5.000 2.500 6.000 3.915 2.533 5.377 . 0 0 "[ . 1 . 2]" 1
184 1 16 TRP QB 1 20 ILE H 3.500 . 4.500 4.189 3.694 4.518 0.018 4 0 "[ . 1 . 2]" 1
185 1 16 TRP HH2 1 20 ILE MG 5.000 2.500 6.000 4.170 3.064 5.227 . 0 0 "[ . 1 . 2]" 1
186 1 16 TRP HE1 1 22 TYR HA 5.000 2.500 6.000 4.106 3.700 4.505 . 0 0 "[ . 1 . 2]" 1
187 1 16 TRP HE1 1 23 GLY H 5.000 2.500 6.000 4.143 3.821 4.693 . 0 0 "[ . 1 . 2]" 1
188 1 16 TRP HD1 1 23 GLY H 3.500 . 4.500 2.062 1.992 2.430 0.008 10 0 "[ . 1 . 2]" 1
189 1 16 TRP QB 1 23 GLY H 2.500 . 3.500 3.524 3.507 3.548 0.048 8 0 "[ . 1 . 2]" 1
190 1 16 TRP HD1 1 24 GLY H 3.500 . 4.500 3.020 2.317 4.055 . 0 0 "[ . 1 . 2]" 1
191 1 16 TRP HD1 1 25 GLY QA 5.000 2.500 6.000 4.529 3.582 5.585 . 0 0 "[ . 1 . 2]" 1
192 1 17 ARG QB 1 18 SER H 2.500 . 3.500 2.321 1.935 3.507 0.065 6 0 "[ . 1 . 2]" 1
193 1 17 ARG QD 1 18 SER H 3.500 . 4.500 4.347 3.898 4.576 0.076 6 0 "[ . 1 . 2]" 1
194 1 17 ARG QB 1 18 SER HA 3.500 2.500 4.500 4.165 3.734 4.331 . 0 0 "[ . 1 . 2]" 1
195 1 17 ARG QG 1 18 SER H 3.500 . 4.500 3.398 1.992 3.915 0.008 5 0 "[ . 1 . 2]" 1
196 1 17 ARG QB 1 18 SER QB 5.000 2.500 6.000 3.774 3.255 4.745 . 0 0 "[ . 1 . 2]" 1
197 1 18 SER H 1 18 SER HA 2.000 . 2.800 2.828 2.762 2.875 0.075 11 0 "[ . 1 . 2]" 1
198 1 19 SER H 1 20 ILE HA 5.000 2.500 6.000 5.249 4.885 5.426 . 0 0 "[ . 1 . 2]" 1
199 1 19 SER H 1 20 ILE H 2.500 . 3.500 2.726 2.560 2.884 . 0 0 "[ . 1 . 2]" 1
200 1 19 SER H 1 20 ILE MD 5.000 2.500 6.000 4.547 2.969 5.461 . 0 0 "[ . 1 . 2]" 1
201 1 19 SER H 1 20 ILE QG 5.000 2.500 6.000 4.421 3.503 5.706 . 0 0 "[ . 1 . 2]" 1
202 1 19 SER HA 1 20 ILE H 2.500 . 3.500 3.450 3.282 3.526 0.026 6 0 "[ . 1 . 2]" 1
203 1 20 ILE MD 1 21 ALA H 5.000 2.500 6.000 3.887 3.493 4.838 . 0 0 "[ . 1 . 2]" 1
204 1 20 ILE HA 1 21 ALA H 2.000 . 2.800 2.329 2.271 2.383 . 0 0 "[ . 1 . 2]" 1
205 1 20 ILE QG 1 21 ALA H 5.000 2.500 6.000 4.286 3.690 4.483 . 0 0 "[ . 1 . 2]" 1
206 1 20 ILE HA 1 21 ALA MB 5.000 2.500 6.000 4.140 4.084 4.202 . 0 0 "[ . 1 . 2]" 1
207 1 20 ILE MG 1 21 ALA H 2.500 . 3.500 1.989 1.889 2.156 . 0 0 "[ . 1 . 2]" 1
208 1 20 ILE MG 1 21 ALA HA 3.500 . 4.500 3.932 3.832 3.996 . 0 0 "[ . 1 . 2]" 1
209 1 20 ILE MG 1 22 TYR H 5.000 2.500 6.000 4.889 4.387 5.074 . 0 0 "[ . 1 . 2]" 1
210 1 20 ILE MG 1 22 TYR HA 5.000 2.500 6.000 4.711 4.185 5.045 . 0 0 "[ . 1 . 2]" 1
211 1 20 ILE MG 1 25 GLY QA 5.000 2.500 6.000 3.634 2.983 4.224 . 0 0 "[ . 1 . 2]" 1
212 1 20 ILE HB 1 25 GLY QA 5.000 2.500 6.000 5.587 4.623 6.002 0.002 17 0 "[ . 1 . 2]" 1
213 1 21 ALA MB 1 22 TYR QD 3.500 . 4.500 4.515 4.503 4.530 0.030 8 0 "[ . 1 . 2]" 1
214 1 21 ALA HA 1 22 TYR QD 5.000 2.500 6.000 3.389 3.264 3.523 . 0 0 "[ . 1 . 2]" 1
215 1 21 ALA HA 1 22 TYR QB 5.000 2.500 6.000 4.353 4.322 4.446 . 0 0 "[ . 1 . 2]" 1
216 1 21 ALA HA 1 22 TYR H 2.000 . 2.800 2.154 2.136 2.201 . 0 0 "[ . 1 . 2]" 1
217 1 21 ALA MB 1 22 TYR H 2.500 . 3.500 3.139 2.987 3.515 0.015 8 0 "[ . 1 . 2]" 1
218 1 21 ALA MB 1 22 TYR QE 5.000 2.500 6.000 5.450 5.235 5.591 . 0 0 "[ . 1 . 2]" 1
219 1 21 ALA MB 1 22 TYR HA 3.500 . 4.500 4.302 4.199 4.519 0.019 8 0 "[ . 1 . 2]" 1
220 1 21 ALA MB 1 22 TYR QB 5.000 2.500 6.000 4.887 4.822 5.054 . 0 0 "[ . 1 . 2]" 1
221 1 21 ALA MB 1 23 GLY H 5.000 2.500 6.000 5.659 5.557 5.774 . 0 0 "[ . 1 . 2]" 1
222 1 21 ALA MB 1 25 GLY QA 3.500 . 4.500 3.313 2.263 4.384 . 0 0 "[ . 1 . 2]" 1
223 1 21 ALA MB 1 25 GLY H 5.000 2.500 6.000 4.459 3.432 5.976 . 0 0 "[ . 1 . 2]" 1
224 1 22 TYR H 1 23 GLY QA 5.000 2.500 6.000 5.009 4.861 5.352 . 0 0 "[ . 1 . 2]" 1
225 1 22 TYR QB 1 23 GLY H 3.500 . 4.500 2.379 2.055 2.675 . 0 0 "[ . 1 . 2]" 1
226 1 22 TYR QD 1 23 GLY QA 3.500 . 4.500 3.204 2.947 3.344 . 0 0 "[ . 1 . 2]" 1
227 1 22 TYR HA 1 23 GLY H 2.000 . 2.800 2.418 2.290 2.609 . 0 0 "[ . 1 . 2]" 1
228 1 22 TYR QD 1 23 GLY H 3.500 . 4.500 3.269 2.746 3.585 . 0 0 "[ . 1 . 2]" 1
229 1 22 TYR QE 1 23 GLY QA 3.500 . 4.500 4.433 4.157 4.509 0.009 12 0 "[ . 1 . 2]" 1
230 1 22 TYR QD 1 24 GLY H 5.000 2.500 6.000 5.449 5.044 5.889 . 0 0 "[ . 1 . 2]" 1
231 1 22 TYR QB 1 24 GLY H 5.000 2.500 6.000 4.820 4.343 5.255 . 0 0 "[ . 1 . 2]" 1
232 1 22 TYR HA 1 24 GLY H 3.500 . 4.500 4.012 3.275 4.505 0.005 1 0 "[ . 1 . 2]" 1
233 1 23 GLY H 1 24 GLY H 2.500 . 3.500 2.870 2.336 3.505 0.005 18 0 "[ . 1 . 2]" 1
234 1 23 GLY QA 1 24 GLY H 3.500 . 4.500 2.577 2.386 2.822 . 0 0 "[ . 1 . 2]" 1
235 1 24 GLY QA 1 25 GLY H 3.500 . 4.500 2.361 2.118 2.779 . 0 0 "[ . 1 . 2]" 1
236 1 24 GLY H 1 25 GLY H 3.500 . 4.500 3.426 2.000 4.182 0.000 18 0 "[ . 1 . 2]" 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 4
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 4.831
_Distance_constraint_stats_list.Viol_max 0.026
_Distance_constraint_stats_list.Viol_rms 0.0070
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0142
_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 10 ASP 0.242 0.026 15 0 "[ . 1 . 2]"
1 14 GLY 0.238 0.026 15 0 "[ . 1 . 2]"
1 15 THR 0.003 0.002 6 0 "[ . 1 . 2]"
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 10 ASP N 1 15 THR O 3.300 2.500 3.500 2.922 2.556 3.404 . 0 0 "[ . 1 . 2]" 2
2 1 10 ASP H 1 15 THR O 2.300 . 2.500 2.034 1.674 2.502 0.002 6 0 "[ . 1 . 2]" 2
3 1 10 ASP O 1 14 GLY N 3.300 2.500 3.500 2.865 2.624 2.998 . 0 0 "[ . 1 . 2]" 2
4 1 10 ASP O 1 14 GLY H 2.300 . 2.500 2.497 2.372 2.526 0.026 15 0 "[ . 1 . 2]" 2
stop_
save_
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