NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403841 |
1wso   |
5994 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wso
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 126
_Distance_constraint_stats_list.Viol_count 452
_Distance_constraint_stats_list.Viol_total 391.082
_Distance_constraint_stats_list.Viol_max 0.194
_Distance_constraint_stats_list.Viol_rms 0.0158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0288
_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 PCA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 3 LEU 0.669 0.052 22 0 "[ . 1 . 2 . 3]"
1 4 PRO 0.893 0.070 28 0 "[ . 1 . 2 . 3]"
1 5 ASP 1.049 0.070 22 0 "[ . 1 . 2 . 3]"
1 6 CYS 0.827 0.066 8 0 "[ . 1 . 2 . 3]"
1 7 CYS 0.379 0.069 6 0 "[ . 1 . 2 . 3]"
1 8 ARG 1.647 0.070 22 0 "[ . 1 . 2 . 3]"
1 9 GLN 0.787 0.068 22 0 "[ . 1 . 2 . 3]"
1 10 LYS 2.232 0.113 1 0 "[ . 1 . 2 . 3]"
1 11 THR 3.083 0.113 1 0 "[ . 1 . 2 . 3]"
1 12 CYS 0.100 0.059 13 0 "[ . 1 . 2 . 3]"
1 13 SER 0.017 0.006 17 0 "[ . 1 . 2 . 3]"
1 14 CYS 4.158 0.194 17 0 "[ . 1 . 2 . 3]"
1 15 ARG 2.211 0.194 17 0 "[ . 1 . 2 . 3]"
1 16 LEU 2.527 0.132 26 0 "[ . 1 . 2 . 3]"
1 17 TYR 4.196 0.133 29 0 "[ . 1 . 2 . 3]"
1 18 GLU 0.065 0.047 15 0 "[ . 1 . 2 . 3]"
1 19 LEU 0.131 0.131 30 0 "[ . 1 . 2 . 3]"
1 20 LEU 0.393 0.190 30 0 "[ . 1 . 2 . 3]"
1 21 HIS 0.388 0.039 24 0 "[ . 1 . 2 . 3]"
1 22 GLY 0.001 0.001 30 0 "[ . 1 . 2 . 3]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 ASN 0.000 0.000 30 0 "[ . 1 . 2 . 3]"
1 26 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 28 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 30 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 31 LEU 0.039 0.006 14 0 "[ . 1 . 2 . 3]"
1 32 THR 0.039 0.006 14 0 "[ . 1 . 2 . 3]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 PCA HA 1 2 PRO QD 3.000 . 3.000 2.021 1.967 2.100 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 3 LEU HA 1 4 PRO QD 3.000 . 3.000 2.184 2.118 2.225 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 11 THR HA 1 11 THR MG 3.000 . 3.000 2.706 2.625 2.978 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 17 TYR QB 1 17 TYR QD 3.000 . 3.000 2.144 2.137 2.155 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 19 LEU HA 1 19 LEU QD 3.000 . 3.000 2.651 1.903 2.985 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 20 LEU HA 1 20 LEU QD 3.000 . 3.000 2.829 2.059 3.190 0.190 30 0 "[ . 1 . 2 . 3]" 1
7 1 30 ILE HA 1 30 ILE MD 3.000 . 3.000 2.184 1.942 2.994 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 30 ILE HA 1 30 ILE MG 3.000 . 3.000 2.385 2.233 2.494 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 3 LEU HA 1 3 LEU HG 4.000 . 4.000 3.457 3.383 3.585 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 3 LEU HA 1 3 LEU QD 4.000 . 4.000 3.321 3.255 3.368 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 3 LEU QD 1 4 PRO QD 4.000 . 4.000 2.359 1.944 2.623 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 3 LEU QD 1 7 CYS QB 4.000 . 4.000 3.211 2.773 3.469 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 LEU QD 1 8 ARG HA 4.000 . 4.000 4.021 4.004 4.052 0.052 22 0 "[ . 1 . 2 . 3]" 1
14 1 4 PRO HA 1 17 TYR QE 4.000 . 4.000 4.030 4.000 4.070 0.070 28 0 "[ . 1 . 2 . 3]" 1
15 1 3 LEU QB 1 4 PRO QD 4.000 . 4.000 1.967 1.960 1.972 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 5 ASP QB 1 8 ARG QB 4.000 . 4.000 4.032 4.008 4.070 0.070 22 0 "[ . 1 . 2 . 3]" 1
17 1 5 ASP QB 1 6 CYS HA 4.000 . 4.000 3.772 3.715 4.004 0.004 19 0 "[ . 1 . 2 . 3]" 1
18 1 6 CYS HA 1 9 GLN QB 4.000 . 4.000 3.224 2.970 3.333 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 6 CYS HA 1 9 GLN QG 4.000 . 4.000 4.013 3.996 4.065 0.065 22 0 "[ . 1 . 2 . 3]" 1
20 1 6 CYS HA 1 11 THR MG 4.000 . 4.000 2.779 1.978 3.573 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 6 CYS QB 1 12 CYS QB 4.000 . 4.000 2.677 2.407 2.897 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 7 CYS HA 1 14 CYS QB 4.000 . 4.000 3.955 3.170 4.069 0.069 6 0 "[ . 1 . 2 . 3]" 1
23 1 8 ARG HA 1 8 ARG QD 4.000 . 4.000 3.774 3.161 4.006 0.006 14 0 "[ . 1 . 2 . 3]" 1
24 1 8 ARG HA 1 8 ARG QG 4.000 . 4.000 2.440 2.087 2.671 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 9 GLN HA 1 9 GLN QG 4.000 . 4.000 2.566 2.391 3.190 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 9 GLN HA 1 11 THR MG 4.000 . 4.000 3.721 3.593 3.925 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 9 GLN QB 1 11 THR MG 4.000 . 4.000 1.793 1.732 1.827 0.068 22 0 "[ . 1 . 2 . 3]" 1
28 1 7 CYS HA 1 10 LYS HA 4.000 . 4.000 3.335 3.291 3.408 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 10 LYS HA 1 11 THR MG 4.000 . 4.000 4.074 3.991 4.113 0.113 1 0 "[ . 1 . 2 . 3]" 1
30 1 13 SER QB 1 16 LEU QB 4.000 . 4.000 2.972 1.876 4.006 0.006 17 0 "[ . 1 . 2 . 3]" 1
31 1 7 CYS QB 1 14 CYS HA 4.000 . 4.000 3.050 2.262 4.028 0.028 16 0 "[ . 1 . 2 . 3]" 1
32 1 14 CYS HA 1 17 TYR QD 4.000 . 4.000 3.769 3.341 4.103 0.103 13 0 "[ . 1 . 2 . 3]" 1
33 1 7 CYS QB 1 14 CYS QB 4.000 . 4.000 1.959 1.845 1.978 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 14 CYS QB 1 17 TYR QD 4.000 . 4.000 4.014 3.844 4.133 0.133 29 0 "[ . 1 . 2 . 3]" 1
35 1 15 ARG HA 1 15 ARG QD 4.000 . 4.000 3.625 2.275 3.975 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 15 ARG HA 1 15 ARG QG 4.000 . 4.000 2.478 2.042 3.343 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 15 ARG HA 1 18 GLU QB 4.000 . 4.000 2.823 2.366 3.734 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 16 LEU HA 1 19 LEU QB 4.000 . 4.000 3.212 3.129 3.412 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 14 CYS QB 1 16 LEU QD 4.000 . 4.000 4.041 3.924 4.132 0.132 26 0 "[ . 1 . 2 . 3]" 1
40 1 16 LEU HA 1 16 LEU QD 4.000 . 4.000 3.312 2.922 3.389 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 16 LEU QD 1 17 TYR HA 4.000 . 4.000 2.874 1.970 3.575 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 16 LEU QD 1 17 TYR QD 4.000 . 4.000 2.837 1.992 3.388 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 17 TYR HA 1 17 TYR QD 4.000 . 4.000 3.689 3.675 3.715 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 17 TYR HA 1 20 LEU QB 4.000 . 4.000 3.845 3.442 4.026 0.026 30 0 "[ . 1 . 2 . 3]" 1
45 1 17 TYR HA 1 21 HIS HD2 4.000 . 4.000 3.937 2.944 4.003 0.003 20 0 "[ . 1 . 2 . 3]" 1
46 1 17 TYR QB 1 17 TYR QE 4.000 . 4.000 3.943 3.939 3.949 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 17 TYR QD 1 18 GLU HA 4.000 . 4.000 3.054 2.349 3.898 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 17 TYR QD 1 18 GLU QG 4.000 . 4.000 3.359 2.765 4.047 0.047 15 0 "[ . 1 . 2 . 3]" 1
49 1 19 LEU QB 1 20 LEU QD 4.000 . 4.000 2.976 1.900 4.131 0.131 30 0 "[ . 1 . 2 . 3]" 1
50 1 20 LEU QD 1 21 HIS HD2 4.000 . 4.000 3.731 2.281 4.006 0.006 13 0 "[ . 1 . 2 . 3]" 1
51 1 21 HIS HA 1 21 HIS HD2 4.000 . 4.000 3.210 2.800 3.650 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 20 LEU QB 1 21 HIS HD2 4.000 . 4.000 3.264 2.717 4.014 0.014 30 0 "[ . 1 . 2 . 3]" 1
53 1 22 GLY QA 1 23 ALA HA 4.000 . 4.000 3.992 3.977 3.999 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 19 LEU HA 1 23 ALA MB 4.000 . 4.000 3.779 3.179 3.966 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 22 GLY QA 1 23 ALA MB 4.000 . 4.000 3.981 3.918 4.000 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 21 HIS QB 1 25 ASN QB 4.000 . 4.000 3.777 3.139 4.000 0.000 30 0 "[ . 1 . 2 . 3]" 1
57 1 26 HIS HA 1 26 HIS HD2 4.000 . 4.000 2.849 2.058 4.000 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 25 ASN HA 1 28 ALA MB 4.000 . 4.000 3.530 3.437 3.634 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 28 ALA MB 1 29 GLY QA 4.000 . 4.000 3.581 3.525 3.620 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 30 ILE HA 1 30 ILE QG 4.000 . 4.000 2.743 2.215 3.027 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 31 LEU HA 1 31 LEU QD 4.000 . 4.000 2.508 2.017 3.336 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 33 LEU HA 1 33 LEU QD 4.000 . 4.000 2.445 2.000 3.125 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 1 PCA HA 1 2 PRO QB 5.000 . 5.000 4.611 4.486 4.767 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 1 PCA HA 1 2 PRO QG 5.000 . 5.000 3.918 3.844 4.017 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 3 LEU HA 1 4 PRO QB 5.000 . 5.000 4.610 4.579 4.628 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 3 LEU HA 1 4 PRO QG 5.000 . 5.000 4.102 4.032 4.145 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 3 LEU HA 1 17 TYR QE 5.000 . 5.000 3.956 2.758 4.957 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 4 PRO HA 1 4 PRO QD 4.000 . 4.000 3.381 3.381 3.382 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 3 LEU HG 1 4 PRO QD 5.000 . 5.000 2.623 2.037 3.576 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 4 PRO QD 1 7 CYS QB 5.000 . 5.000 3.532 3.417 3.634 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 4 PRO QD 1 17 TYR QE 5.000 . 5.000 2.561 2.374 3.070 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 5 ASP HA 1 7 CYS QB 5.000 . 5.000 4.680 4.454 4.798 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 5 ASP HA 1 8 ARG QD 5.000 . 5.000 4.331 2.861 4.992 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 5 ASP HA 1 9 GLN QG 5.000 . 5.000 4.544 4.367 4.743 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 5 ASP QB 1 6 CYS QB 5.000 . 5.000 4.304 3.850 4.976 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 5 ASP QB 1 9 GLN QB 5.000 . 5.000 4.924 4.645 5.015 0.015 29 0 "[ . 1 . 2 . 3]" 1
77 1 5 ASP QB 1 9 GLN QG 5.000 . 5.000 3.931 3.743 4.081 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 6 CYS HA 1 12 CYS QB 5.000 . 5.000 4.500 3.859 4.940 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 6 CYS QB 1 9 GLN QB 5.000 . 5.000 4.775 4.562 4.975 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 3 LEU QB 1 7 CYS QB 5.000 . 5.000 4.887 4.667 5.021 0.021 29 0 "[ . 1 . 2 . 3]" 1
81 1 4 PRO QB 1 7 CYS QB 5.000 . 5.000 2.188 1.966 2.599 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 7 CYS HA 1 8 ARG HA 5.000 . 5.000 4.705 4.698 4.708 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 7 CYS QB 1 8 ARG HA 5.000 . 5.000 3.981 3.874 4.195 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 9 GLN HA 1 10 LYS QB 5.000 . 5.000 4.277 3.919 4.624 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 9 GLN QB 1 11 THR HA 5.000 . 5.000 4.626 4.582 4.664 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 9 GLN QB 1 10 LYS HA 5.000 . 5.000 4.765 4.719 4.811 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 10 LYS HA 1 10 LYS QD 5.000 . 5.000 3.624 2.035 4.320 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 7 CYS HA 1 10 LYS QG 5.000 . 5.000 4.118 3.404 4.847 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 8 ARG HA 1 10 LYS QG 5.000 . 5.000 4.322 4.032 4.865 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 6 CYS QB 1 11 THR HA 5.000 . 5.000 4.934 4.609 5.066 0.066 8 0 "[ . 1 . 2 . 3]" 1
91 1 10 LYS QB 1 11 THR HA 5.000 . 5.000 4.257 4.233 4.282 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 11 THR HA 1 12 CYS HA 5.000 . 5.000 4.514 4.484 4.548 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 11 THR HA 1 12 CYS QB 5.000 . 5.000 4.604 4.395 5.059 0.059 13 0 "[ . 1 . 2 . 3]" 1
94 1 6 CYS QB 1 11 THR MG 5.000 . 5.000 3.710 2.902 4.532 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 9 GLN QG 1 11 THR MG 5.000 . 5.000 3.282 3.104 3.456 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 10 LYS QB 1 11 THR MG 5.000 . 5.000 3.996 3.875 4.202 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 6 CYS QB 1 12 CYS HA 5.000 . 5.000 4.001 3.387 4.675 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 13 SER QB 1 15 ARG QB 5.000 . 5.000 3.676 2.805 4.463 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 14 CYS QB 1 15 ARG HA 4.000 . 4.000 3.894 3.622 4.194 0.194 17 0 "[ . 1 . 2 . 3]" 1
100 1 15 ARG HA 1 17 TYR QD 5.000 . 5.000 3.574 2.910 4.124 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 15 ARG QD 1 18 GLU QB 5.000 . 5.000 4.018 2.095 5.006 0.006 23 0 "[ . 1 . 2 . 3]" 1
102 1 15 ARG QG 1 17 TYR QD 5.000 . 5.000 4.942 4.721 5.069 0.069 26 0 "[ . 1 . 2 . 3]" 1
103 1 16 LEU QB 1 17 TYR QD 5.000 . 5.000 5.033 4.884 5.130 0.130 29 0 "[ . 1 . 2 . 3]" 1
104 1 17 TYR QD 1 21 HIS HE1 5.000 . 5.000 4.954 4.467 5.004 0.004 8 0 "[ . 1 . 2 . 3]" 1
105 1 4 PRO QB 1 17 TYR QE 5.000 . 5.000 2.818 1.970 3.803 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 15 ARG QB 1 17 TYR QE 5.000 . 5.000 4.997 4.839 5.048 0.048 21 0 "[ . 1 . 2 . 3]" 1
107 1 17 TYR QB 1 18 GLU HA 5.000 . 5.000 4.474 4.208 4.649 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 18 GLU HA 1 21 HIS QB 5.000 . 5.000 2.203 1.976 2.615 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 17 TYR QD 1 18 GLU QB 5.000 . 5.000 3.340 2.911 3.741 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 15 ARG QB 1 18 GLU QG 5.000 . 5.000 4.620 2.829 4.974 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 18 GLU QB 1 19 LEU QD 5.000 . 5.000 3.269 2.907 4.008 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 18 GLU QG 1 19 LEU QD 5.000 . 5.000 4.547 2.043 4.995 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 17 TYR QD 1 20 LEU QD 5.000 . 5.000 4.887 4.682 5.007 0.007 5 0 "[ . 1 . 2 . 3]" 1
114 1 20 LEU HA 1 21 HIS HA 5.000 . 5.000 4.779 4.713 4.797 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 20 LEU QB 1 21 HIS HA 5.000 . 5.000 3.851 3.727 4.704 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 17 TYR QE 1 21 HIS QB 5.000 . 5.000 4.084 3.604 5.008 0.008 19 0 "[ . 1 . 2 . 3]" 1
117 1 18 GLU QB 1 22 GLY QA 5.000 . 5.000 4.798 4.490 5.001 0.001 30 0 "[ . 1 . 2 . 3]" 1
118 1 21 HIS HA 1 22 GLY QA 5.000 . 5.000 4.277 4.255 4.311 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 21 HIS QB 1 22 GLY QA 5.000 . 5.000 3.753 3.718 3.792 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 27 ALA HA 1 30 ILE HB 5.000 . 5.000 3.662 3.346 3.880 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 26 HIS HA 1 27 ALA MB 5.000 . 5.000 4.966 4.951 4.979 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 30 ILE HA 1 31 LEU HA 5.000 . 5.000 4.832 4.789 4.854 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 31 LEU HA 1 32 THR MG 5.000 . 5.000 5.001 5.001 5.006 0.006 14 0 "[ . 1 . 2 . 3]" 1
124 1 8 ARG QB 1 8 ARG HE 4.000 . 4.000 3.314 2.061 4.032 0.032 22 0 "[ . 1 . 2 . 3]" 1
125 1 17 TYR QB 1 21 HIS QB 4.000 . 4.000 3.998 3.848 4.039 0.039 24 0 "[ . 1 . 2 . 3]" 1
126 1 15 ARG QB 1 15 ARG HE 5.000 . 5.000 3.509 2.418 4.225 . 0 0 "[ . 1 . 2 . 3]" 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 9
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 12.128
_Distance_constraint_stats_list.Viol_max 0.041
_Distance_constraint_stats_list.Viol_rms 0.0059
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0106
_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 5 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 CYS 0.027 0.016 19 0 "[ . 1 . 2 . 3]"
1 9 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 11 THR 0.027 0.016 19 0 "[ . 1 . 2 . 3]"
1 18 GLU 0.368 0.041 24 0 "[ . 1 . 2 . 3]"
1 20 LEU 0.000 0.000 30 0 "[ . 1 . 2 . 3]"
1 22 GLY 0.368 0.041 24 0 "[ . 1 . 2 . 3]"
1 24 GLY 0.000 0.000 30 0 "[ . 1 . 2 . 3]"
1 25 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 26 HIS 0.009 0.006 14 0 "[ . 1 . 2 . 3]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 28 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 30 ILE 0.009 0.006 14 0 "[ . 1 . 2 . 3]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 32 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 29 GLY O 1 33 LEU N 3.300 2.800 3.300 3.113 3.065 3.200 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 28 ALA O 1 32 THR N 3.300 2.800 3.300 3.159 3.094 3.200 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 27 ALA O 1 31 LEU N 3.300 2.800 3.300 3.159 3.132 3.245 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 26 HIS O 1 30 ILE N 3.300 2.800 3.300 2.888 2.794 2.952 0.006 14 0 "[ . 1 . 2 . 3]" 2
5 1 25 ASN O 1 29 GLY N 3.300 2.800 3.300 3.196 3.184 3.200 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 18 GLU O 1 22 GLY N 3.300 2.800 3.300 2.790 2.759 2.820 0.041 24 0 "[ . 1 . 2 . 3]" 2
7 1 20 LEU O 1 24 GLY N 3.300 2.800 3.300 2.818 2.800 2.848 0.000 30 0 "[ . 1 . 2 . 3]" 2
8 1 5 ASP O 1 9 GLN N 3.300 2.800 3.300 3.171 3.032 3.278 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 6 CYS O 1 11 THR N 3.300 2.800 3.300 3.007 2.784 3.172 0.016 19 0 "[ . 1 . 2 . 3]" 2
stop_
save_
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