NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
480286 |
1j6t   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j6t
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 97
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.491
_Distance_constraint_stats_list.Viol_max 0.066
_Distance_constraint_stats_list.Viol_rms 0.0054
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0409
_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 52 LEU 0.000 0.000 . 0 "[ ]"
1 53 THR 0.000 0.000 . 0 "[ ]"
1 55 THR 0.000 0.000 . 0 "[ ]"
1 57 LEU 0.000 0.000 . 0 "[ ]"
1 58 GLY 0.000 0.000 . 0 "[ ]"
1 61 ILE 0.000 0.000 . 0 "[ ]"
1 109 ASN 0.000 0.000 . 0 "[ ]"
1 112 ILE 0.164 0.066 1 0 "[ ]"
1 113 GLN 0.000 0.000 . 0 "[ ]"
1 115 ILE 0.000 0.000 . 0 "[ ]"
1 116 THR 0.000 0.000 . 0 "[ ]"
1 119 THR 0.000 0.000 . 0 "[ ]"
1 120 ASN 0.000 0.000 . 0 "[ ]"
1 122 LEU 0.000 0.000 . 0 "[ ]"
1 123 ASP 0.000 0.000 . 0 "[ ]"
1 128 ILE 0.000 0.000 . 0 "[ ]"
2 12 ASN 0.000 0.000 . 0 "[ ]"
2 13 GLY 0.000 0.000 . 0 "[ ]"
2 14 LEU 0.008 0.008 1 0 "[ ]"
2 15 HIS 0.000 0.000 . 0 "[ ]"
2 16 THR 0.000 0.000 . 0 "[ ]"
2 17 ARG 0.000 0.000 . 0 "[ ]"
2 19 ALA 0.000 0.000 . 0 "[ ]"
2 20 ALA 0.000 0.000 . 0 "[ ]"
2 21 GLN 0.000 0.000 . 0 "[ ]"
2 47 LEU 0.155 0.066 1 0 "[ ]"
2 48 PHE 0.000 0.000 . 0 "[ ]"
2 49 LYS 0.000 0.000 . 0 "[ ]"
2 51 GLN 0.000 0.000 . 0 "[ ]"
2 52 THR 0.000 0.000 . 0 "[ ]"
2 53 LEU 0.000 0.000 . 0 "[ ]"
2 54 GLY 0.000 0.000 . 0 "[ ]"
2 55 LEU 0.000 0.000 . 0 "[ ]"
2 56 THR 0.000 0.000 . 0 "[ ]"
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 52 LEU QD 2 17 ARG QD 4.000 . 5.000 2.043 2.034 2.048 . 0 0 "[ ]" 1
2 1 52 LEU QD 2 17 ARG QB 4.000 . 6.000 2.477 2.472 2.483 . 0 0 "[ ]" 1
3 1 53 THR MG 2 17 ARG QD 4.000 . 5.000 4.382 4.374 4.394 . 0 0 "[ ]" 1
4 1 53 THR MG 2 17 ARG QB 4.000 . 5.000 2.738 2.712 2.752 . 0 0 "[ ]" 1
5 1 53 THR MG 2 17 ARG HA 3.000 . 3.800 2.131 2.126 2.136 . 0 0 "[ ]" 1
6 1 53 THR HB 2 17 ARG QB 4.000 . 5.500 3.290 3.285 3.298 . 0 0 "[ ]" 1
7 1 53 THR HB 2 17 ARG QD 4.000 . 6.000 4.865 4.852 4.877 . 0 0 "[ ]" 1
8 1 53 THR HB 2 17 ARG HA 4.000 . 5.000 3.001 2.993 3.006 . 0 0 "[ ]" 1
9 1 53 THR MG 2 20 ALA MB 4.000 . 5.000 2.355 2.353 2.358 . 0 0 "[ ]" 1
10 1 53 THR MG 2 20 ALA H 4.000 . 5.000 4.113 4.112 4.114 . 0 0 "[ ]" 1
11 1 53 THR MG 2 21 GLN H 4.000 . 5.000 4.400 4.394 4.404 . 0 0 "[ ]" 1
12 1 55 THR HA 2 16 THR MG 4.000 . 5.500 3.710 3.411 4.107 . 0 0 "[ ]" 1
13 1 55 THR HB 2 16 THR MG 4.000 . 5.500 4.592 4.399 4.861 . 0 0 "[ ]" 1
14 1 57 LEU HA 2 47 LEU QB 4.000 . 5.000 3.280 3.273 3.293 . 0 0 "[ ]" 1
15 1 57 LEU HA 2 47 LEU QD 4.000 . 5.500 2.137 2.122 2.146 . 0 0 "[ ]" 1
16 1 57 LEU HA 2 48 PHE H 4.000 . 6.000 4.766 4.766 4.766 . 0 0 "[ ]" 1
17 1 57 LEU QB 2 48 PHE QD 4.000 . 6.000 2.619 2.612 2.624 . 0 0 "[ ]" 1
18 1 57 LEU QB 2 48 PHE H 4.000 . 6.000 4.344 4.342 4.346 . 0 0 "[ ]" 1
19 1 57 LEU MD1 2 16 THR MG 4.000 . 6.500 4.221 3.947 4.576 . 0 0 "[ ]" 1
20 1 57 LEU MD1 2 47 LEU QB 4.000 . 6.000 5.080 5.074 5.089 . 0 0 "[ ]" 1
21 1 57 LEU MD1 2 47 LEU MD1 4.000 . 6.000 4.338 4.333 4.342 . 0 0 "[ ]" 1
22 1 57 LEU MD1 2 47 LEU MD2 4.000 . 6.000 3.772 3.769 3.775 . 0 0 "[ ]" 1
23 1 57 LEU MD1 2 48 PHE QD 4.000 . 5.500 3.583 3.570 3.590 . 0 0 "[ ]" 1
24 1 57 LEU MD1 2 48 PHE QE 4.000 . 5.500 4.079 4.068 4.089 . 0 0 "[ ]" 1
25 1 57 LEU MD1 2 51 GLN QB 4.000 . 5.500 2.887 2.884 2.888 . 0 0 "[ ]" 1
26 1 57 LEU MD2 2 16 THR MG 4.000 . 5.500 3.207 2.837 3.680 . 0 0 "[ ]" 1
27 1 57 LEU MD2 2 19 ALA MB 4.000 . 6.000 4.528 4.524 4.531 . 0 0 "[ ]" 1
28 1 57 LEU MD2 2 47 LEU HA 4.000 . 5.500 5.068 5.064 5.074 . 0 0 "[ ]" 1
29 1 57 LEU MD2 2 47 LEU QB 4.000 . 5.500 3.887 3.878 3.901 . 0 0 "[ ]" 1
30 1 57 LEU MD2 2 47 LEU MD1 4.000 . 6.500 2.984 2.976 2.988 . 0 0 "[ ]" 1
31 1 57 LEU MD2 2 47 LEU MD2 4.000 . 6.000 2.038 2.035 2.042 . 0 0 "[ ]" 1
32 1 57 LEU MD2 2 47 LEU HG 4.000 . 5.500 2.298 2.293 2.305 . 0 0 "[ ]" 1
33 1 57 LEU MD2 2 48 PHE QE 4.000 . 6.000 5.987 5.978 5.992 . 0 0 "[ ]" 1
34 1 57 LEU MD2 2 48 PHE QD 4.000 . 6.000 4.875 4.864 4.887 . 0 0 "[ ]" 1
35 1 57 LEU MD2 2 51 GLN QB 4.000 . 6.000 3.361 3.354 3.372 . 0 0 "[ ]" 1
36 1 58 GLY QA 2 48 PHE H 4.000 . 6.500 3.064 3.064 3.064 . 0 0 "[ ]" 1
37 1 58 GLY QA 2 49 LYS H 4.000 . 6.500 5.552 5.552 5.552 . 0 0 "[ ]" 1
38 1 61 ILE HB 2 48 PHE QE 4.000 . 6.000 3.845 3.840 3.847 . 0 0 "[ ]" 1
39 1 61 ILE HB 2 48 PHE QD 4.000 . 6.000 3.563 3.551 3.572 . 0 0 "[ ]" 1
40 1 61 ILE MD 2 48 PHE QE 4.000 . 5.000 2.159 2.154 2.164 . 0 0 "[ ]" 1
41 1 61 ILE MD 2 48 PHE QD 4.000 . 5.000 3.210 3.199 3.217 . 0 0 "[ ]" 1
42 1 61 ILE QG 2 48 PHE QE 4.000 . 5.500 3.350 3.348 3.352 . 0 0 "[ ]" 1
43 1 61 ILE QG 2 48 PHE QD 4.000 . 5.500 3.931 3.922 3.936 . 0 0 "[ ]" 1
44 1 109 ASN QD 2 12 ASN QD 4.000 . 6.000 3.132 3.130 3.137 . 0 0 "[ ]" 1
45 1 112 ILE HB 2 12 ASN QD 4.000 . 6.000 4.052 4.046 4.064 . 0 0 "[ ]" 1
46 1 112 ILE MD 2 13 GLY H 4.000 . 7.500 6.602 6.602 6.603 . 0 0 "[ ]" 1
47 1 112 ILE MD 2 14 LEU H 4.000 . 5.500 4.678 4.590 4.765 . 0 0 "[ ]" 1
48 1 112 ILE MD 2 15 HIS HA 4.000 . 5.000 3.292 3.113 3.533 . 0 0 "[ ]" 1
49 1 112 ILE MD 2 16 THR MG 4.000 . 6.500 4.930 4.788 5.034 . 0 0 "[ ]" 1
50 1 112 ILE MD 2 47 LEU QD 4.000 . 6.000 6.052 6.045 6.066 0.066 1 0 "[ ]" 1
51 1 112 ILE MD 2 56 THR HA 4.000 . 6.000 4.311 4.310 4.315 . 0 0 "[ ]" 1
52 1 112 ILE MD 2 54 GLY QA 4.000 . 5.000 4.450 4.445 4.453 . 0 0 "[ ]" 1
53 1 112 ILE MD 2 55 LEU H 4.000 . 6.500 3.699 3.692 3.703 . 0 0 "[ ]" 1
54 1 112 ILE MD 2 56 THR HB 4.000 . 6.500 5.244 5.243 5.246 . 0 0 "[ ]" 1
55 1 112 ILE MD 2 56 THR MG 4.000 . 5.000 3.083 3.075 3.098 . 0 0 "[ ]" 1
56 1 112 ILE QG 2 12 ASN QD 4.000 . 6.500 5.611 5.604 5.624 . 0 0 "[ ]" 1
57 1 112 ILE QG 2 15 HIS HA 4.000 . 5.500 5.038 4.799 5.334 . 0 0 "[ ]" 1
58 1 112 ILE QG 2 16 THR MG 4.000 . 6.500 5.261 5.221 5.281 . 0 0 "[ ]" 1
59 1 112 ILE QG 2 47 LEU QD 4.000 . 6.500 6.465 6.457 6.480 . 0 0 "[ ]" 1
60 1 112 ILE QG 2 55 LEU H 4.000 . 6.000 5.257 5.256 5.257 . 0 0 "[ ]" 1
61 1 112 ILE MG 2 14 LEU H 4.000 . 7.000 6.917 6.821 7.008 0.008 1 0 "[ ]" 1
62 1 112 ILE MG 2 55 LEU H 4.000 . 6.500 5.956 5.951 5.958 . 0 0 "[ ]" 1
63 1 112 ILE MG 2 56 THR MG 4.000 . 5.000 3.755 3.752 3.760 . 0 0 "[ ]" 1
64 1 113 GLN QE 2 56 THR MG 4.000 . 5.500 3.651 3.651 3.651 . 0 0 "[ ]" 1
65 1 115 ILE MD 2 16 THR MG 4.000 . 5.500 3.269 3.211 3.342 . 0 0 "[ ]" 1
66 1 115 ILE MG 2 16 THR MG 4.000 . 5.500 4.544 4.365 4.762 . 0 0 "[ ]" 1
67 1 115 ILE MG 2 47 LEU QD 4.000 . 6.000 4.955 4.948 4.965 . 0 0 "[ ]" 1
68 1 115 ILE MG 2 51 GLN HA 4.000 . 6.000 4.722 4.719 4.726 . 0 0 "[ ]" 1
69 1 115 ILE MG 2 51 GLN QB 4.000 . 5.500 3.501 3.498 3.503 . 0 0 "[ ]" 1
70 1 115 ILE MG 2 51 GLN QG 4.000 . 5.500 1.934 1.931 1.936 . 0 0 "[ ]" 1
71 1 115 ILE MG 2 51 GLN H 4.000 . 6.500 5.783 5.781 5.785 . 0 0 "[ ]" 1
72 1 116 THR MG 2 51 GLN HA 4.000 . 6.000 5.852 5.850 5.854 . 0 0 "[ ]" 1
73 1 116 THR MG 2 52 THR HA 4.000 . 5.500 3.148 3.140 3.163 . 0 0 "[ ]" 1
74 1 116 THR MG 2 52 THR HB 4.000 . 5.000 4.550 4.548 4.553 . 0 0 "[ ]" 1
75 1 116 THR MG 2 53 LEU HA 4.000 . 6.000 5.428 5.424 5.432 . 0 0 "[ ]" 1
76 1 116 THR MG 2 54 GLY QA 4.000 . 5.500 4.657 4.644 4.664 . 0 0 "[ ]" 1
77 1 119 THR HA 2 48 PHE QE 4.000 . 5.000 2.636 2.621 2.649 . 0 0 "[ ]" 1
78 1 119 THR HA 2 52 THR MG 4.000 . 6.000 4.361 4.355 4.373 . 0 0 "[ ]" 1
79 1 119 THR MG 2 48 PHE QE 4.000 . 5.000 2.245 2.236 2.251 . 0 0 "[ ]" 1
80 1 119 THR MG 2 48 PHE QD 4.000 . 5.500 3.326 3.321 3.331 . 0 0 "[ ]" 1
81 1 119 THR MG 2 51 GLN HA 4.000 . 6.000 5.097 5.096 5.099 . 0 0 "[ ]" 1
82 1 119 THR MG 2 51 GLN QB 4.000 . 5.500 2.691 2.691 2.692 . 0 0 "[ ]" 1
83 1 119 THR MG 2 52 THR MG 4.000 . 5.500 3.598 3.597 3.599 . 0 0 "[ ]" 1
84 1 119 THR MG 2 52 THR HB 4.000 . 6.500 5.966 5.957 5.972 . 0 0 "[ ]" 1
85 1 120 ASN HA 2 52 THR MG 4.000 . 5.000 3.247 3.236 3.263 . 0 0 "[ ]" 1
86 1 120 ASN QB 2 48 PHE QE 4.000 . 6.500 6.211 6.191 6.226 . 0 0 "[ ]" 1
87 1 120 ASN QD 2 52 THR HA 4.000 . 5.000 4.357 4.355 4.361 . 0 0 "[ ]" 1
88 1 120 ASN QD 2 52 THR HB 4.000 . 5.000 4.741 4.733 4.745 . 0 0 "[ ]" 1
89 1 120 ASN QD 2 52 THR MG 4.000 . 5.500 4.886 4.869 4.912 . 0 0 "[ ]" 1
90 1 122 LEU HA 2 48 PHE QE 4.000 . 6.000 4.088 4.084 4.092 . 0 0 "[ ]" 1
91 1 122 LEU QB 2 48 PHE QE 4.000 . 5.500 2.112 2.109 2.114 . 0 0 "[ ]" 1
92 1 122 LEU HG 2 48 PHE QE 4.000 . 5.000 4.340 4.333 4.344 . 0 0 "[ ]" 1
93 1 122 LEU QD 2 48 PHE QD 4.000 . 5.000 4.870 4.863 4.873 . 0 0 "[ ]" 1
94 1 122 LEU QD 2 48 PHE QE 4.000 . 5.000 3.022 3.018 3.024 . 0 0 "[ ]" 1
95 1 123 ASP HA 2 48 PHE QE 4.000 . 5.000 2.321 2.304 2.331 . 0 0 "[ ]" 1
96 1 123 ASP H 2 52 THR MG 4.000 . 6.000 5.248 5.246 5.251 . 0 0 "[ ]" 1
97 1 128 ILE MD 2 48 PHE QD 4.000 . 5.000 4.224 4.224 4.225 . 0 0 "[ ]" 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 36
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.462
_Distance_constraint_stats_list.Viol_max 0.056
_Distance_constraint_stats_list.Viol_rms 0.0085
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0513
_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 46 MET 0.000 0.000 . 0 "[ ]"
1 48 ASP 0.000 0.000 . 0 "[ ]"
1 49 ARG 0.000 0.000 . 0 "[ ]"
1 51 LYS 0.000 0.000 . 0 "[ ]"
1 52 LEU 0.000 0.000 . 0 "[ ]"
1 61 ILE 0.000 0.000 . 0 "[ ]"
1 62 ALA 0.000 0.000 . 0 "[ ]"
1 65 HIS 0.000 0.000 . 0 "[ ]"
1 66 GLY 0.000 0.000 . 0 "[ ]"
1 91 GLY 0.000 0.000 . 0 "[ ]"
1 92 GLU 0.000 0.000 . 0 "[ ]"
1 93 GLU 0.000 0.000 . 0 "[ ]"
1 94 GLU 0.000 0.000 . 0 "[ ]"
1 95 ASP 0.000 0.000 . 0 "[ ]"
1 96 ASP 0.000 0.000 . 0 "[ ]"
1 104 ILE 0.000 0.000 . 0 "[ ]"
1 115 ILE 0.000 0.000 . 0 "[ ]"
1 123 ASP 0.000 0.000 . 0 "[ ]"
2 12 ASN 0.000 0.000 . 0 "[ ]"
2 19 ALA 0.000 0.000 . 0 "[ ]"
2 20 ALA 0.000 0.000 . 0 "[ ]"
2 21 GLN 0.000 0.000 . 0 "[ ]"
2 22 PHE 0.000 0.000 . 0 "[ ]"
2 23 VAL 0.000 0.000 . 0 "[ ]"
2 24 LYS 0.000 0.000 . 0 "[ ]"
2 25 GLU 0.000 0.000 . 0 "[ ]"
2 26 ALA 0.000 0.000 . 0 "[ ]"
2 27 LYS 0.000 0.000 . 0 "[ ]"
2 36 THR 0.154 0.056 1 0 "[ ]"
2 42 ALA 0.000 0.000 . 0 "[ ]"
2 45 LYS 0.000 0.000 . 0 "[ ]"
2 47 LEU 0.000 0.000 . 0 "[ ]"
2 49 LYS 0.000 0.000 . 0 "[ ]"
2 50 LEU 0.000 0.000 . 0 "[ ]"
2 52 THR 0.000 0.000 . 0 "[ ]"
2 53 LEU 0.154 0.056 1 0 "[ ]"
2 55 LEU 0.000 0.000 . 0 "[ ]"
2 56 THR 0.000 0.000 . 0 "[ ]"
2 57 GLN 0.000 0.000 . 0 "[ ]"
2 80 LEU 0.000 0.000 . 0 "[ ]"
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 46 MET H 1 49 ARG QB 4.000 . 5.000 4.910 4.893 4.934 . 0 0 "[ ]" 2
2 1 48 ASP QB 1 49 ARG H 4.000 . 5.000 2.503 2.503 2.503 . 0 0 "[ ]" 2
3 1 51 LYS QB 1 52 LEU H 2.500 . 2.900 2.794 2.792 2.796 . 0 0 "[ ]" 2
4 1 61 ILE H 1 61 ILE HB 3.000 . 3.300 2.543 2.543 2.543 . 0 0 "[ ]" 2
5 1 61 ILE H 1 61 ILE QG 4.000 . 5.500 2.704 2.704 2.704 . 0 0 "[ ]" 2
6 1 61 ILE QG 1 62 ALA H 3.000 . 4.000 2.346 2.346 2.346 . 0 0 "[ ]" 2
7 1 65 HIS QB 1 66 GLY H 3.000 . 3.500 2.553 2.489 2.671 . 0 0 "[ ]" 2
8 1 91 GLY H 1 96 ASP QB . . 2.900 2.095 2.095 2.095 . 0 0 "[ ]" 2
9 1 92 GLU QB 1 93 GLU H 4.000 . 5.000 3.004 2.993 3.026 . 0 0 "[ ]" 2
10 1 93 GLU H 1 93 GLU QB . . 2.900 2.394 2.391 2.398 . 0 0 "[ ]" 2
11 1 93 GLU QB 1 95 ASP H . . 2.900 2.497 2.482 2.526 . 0 0 "[ ]" 2
12 1 93 GLU H 1 96 ASP QB 3.000 . 3.500 2.850 2.850 2.850 . 0 0 "[ ]" 2
13 1 94 GLU QB 1 95 ASP H 3.000 . 3.500 3.010 3.010 3.010 . 0 0 "[ ]" 2
14 1 104 ILE HB 1 115 ILE H 4.000 . 6.000 5.622 5.622 5.622 . 0 0 "[ ]" 2
15 1 115 ILE H 1 115 ILE HB 4.000 . 5.000 2.421 2.418 2.425 . 0 0 "[ ]" 2
16 1 123 ASP H 1 123 ASP QB 3.000 . 3.800 2.265 2.265 2.265 . 0 0 "[ ]" 2
17 2 12 ASN H 2 57 GLN QB 4.000 . 5.000 4.463 4.463 4.463 . 0 0 "[ ]" 2
18 2 19 ALA MB 2 20 ALA H 3.000 . 3.800 2.696 2.696 2.696 . 0 0 "[ ]" 2
19 2 20 ALA H 2 20 ALA MB 3.000 . 3.300 2.178 2.174 2.180 . 0 0 "[ ]" 2
20 2 20 ALA MB 2 21 GLN H 4.000 . 5.000 2.616 2.614 2.620 . 0 0 "[ ]" 2
21 2 21 GLN H 2 21 GLN QB 3.000 . 3.500 2.310 2.310 2.310 . 0 0 "[ ]" 2
22 2 22 PHE H 2 80 LEU QD 3.000 . 4.000 3.836 3.836 3.836 . 0 0 "[ ]" 2
23 2 23 VAL HB 2 24 LYS H 2.500 . 2.900 2.564 2.564 2.564 . 0 0 "[ ]" 2
24 2 24 LYS QB 2 25 GLU H 3.000 . 3.300 2.572 2.572 2.573 . 0 0 "[ ]" 2
25 2 24 LYS QB 2 26 ALA H 4.000 . 5.000 4.728 4.728 4.729 . 0 0 "[ ]" 2
26 2 27 LYS QG 2 45 LYS H 4.000 . 5.500 5.120 5.116 5.125 . 0 0 "[ ]" 2
27 2 36 THR H 2 53 LEU QD 3.000 . 4.300 4.351 4.347 4.356 0.056 1 0 "[ ]" 2
28 2 42 ALA H 2 53 LEU QD 4.000 . 5.500 2.878 2.877 2.880 . 0 0 "[ ]" 2
29 2 47 LEU QB 2 50 LEU H 4.000 . 6.000 5.170 5.168 5.170 . 0 0 "[ ]" 2
30 2 49 LYS QB 2 50 LEU H 3.000 . 3.300 2.710 2.708 2.713 . 0 0 "[ ]" 2
31 2 52 THR H 2 52 THR MG 3.000 . 4.300 2.299 2.298 2.299 . 0 0 "[ ]" 2
32 2 53 LEU H 2 53 LEU QB 3.000 . 3.800 2.420 2.415 2.430 . 0 0 "[ ]" 2
33 2 53 LEU H 2 53 LEU QD 4.000 . 5.500 3.179 3.176 3.182 . 0 0 "[ ]" 2
34 2 53 LEU H 2 55 LEU QB 4.000 . 6.000 5.778 5.749 5.799 . 0 0 "[ ]" 2
35 2 55 LEU H 2 55 LEU QB 3.000 . 3.800 2.578 2.574 2.583 . 0 0 "[ ]" 2
36 2 56 THR HB 2 57 GLN H 3.000 . 3.500 2.352 2.350 2.353 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 53
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.420
_Distance_constraint_stats_list.Viol_max 0.047
_Distance_constraint_stats_list.Viol_rms 0.0064
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0466
_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 32 LEU 0.000 0.000 . 0 "[ ]"
1 46 MET 0.000 0.000 . 0 "[ ]"
1 48 ASP 0.000 0.000 . 0 "[ ]"
1 49 ARG 0.000 0.000 . 0 "[ ]"
1 50 GLU 0.000 0.000 . 0 "[ ]"
1 51 LYS 0.000 0.000 . 0 "[ ]"
1 52 LEU 0.000 0.000 . 0 "[ ]"
1 53 THR 0.000 0.000 . 0 "[ ]"
1 54 PRO 0.000 0.000 . 0 "[ ]"
1 56 TYR 0.000 0.000 . 0 "[ ]"
1 63 VAL 0.000 0.000 . 0 "[ ]"
1 64 PRO 0.000 0.000 . 0 "[ ]"
1 65 HIS 0.000 0.000 . 0 "[ ]"
1 66 GLY 0.000 0.000 . 0 "[ ]"
1 67 THR 0.000 0.000 . 0 "[ ]"
1 68 VAL 0.000 0.000 . 0 "[ ]"
1 69 GLU 0.000 0.000 . 0 "[ ]"
1 74 VAL 0.000 0.000 . 0 "[ ]"
1 77 THR 0.140 0.047 1 0 "[ ]"
1 78 GLY 0.000 0.000 . 0 "[ ]"
1 89 ARG 0.000 0.000 . 0 "[ ]"
1 90 PHE 0.000 0.000 . 0 "[ ]"
1 91 GLY 0.000 0.000 . 0 "[ ]"
1 92 GLU 0.000 0.000 . 0 "[ ]"
1 93 GLU 0.000 0.000 . 0 "[ ]"
1 94 GLU 0.000 0.000 . 0 "[ ]"
1 95 ASP 0.000 0.000 . 0 "[ ]"
1 96 ASP 0.000 0.000 . 0 "[ ]"
1 97 ILE 0.000 0.000 . 0 "[ ]"
1 102 ILE 0.000 0.000 . 0 "[ ]"
1 103 GLY 0.000 0.000 . 0 "[ ]"
1 104 ILE 0.000 0.000 . 0 "[ ]"
1 105 ALA 0.000 0.000 . 0 "[ ]"
1 106 ALA 0.000 0.000 . 0 "[ ]"
1 107 ARG 0.140 0.047 1 0 "[ ]"
stop_
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_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 48 ASP H 1 51 LYS H 4.000 . 5.000 4.992 4.992 4.993 . 0 0 "[ ]" 3
2 1 50 GLU H 1 51 LYS H 2.500 . 2.900 2.704 2.703 2.705 . 0 0 "[ ]" 3
3 1 51 LYS H 1 51 LYS QB 2.500 . 2.900 2.076 2.074 2.077 . 0 0 "[ ]" 3
4 1 51 LYS H 1 52 LEU H 2.500 . 2.900 2.841 2.840 2.842 . 0 0 "[ ]" 3
5 1 48 ASP HA 1 52 LEU H 4.000 . 5.000 4.799 4.799 4.799 . 0 0 "[ ]" 3
6 1 49 ARG HA 1 52 LEU H 3.000 . 3.600 3.597 3.597 3.597 . 0 0 "[ ]" 3
7 1 50 GLU H 1 52 LEU H 4.000 . 5.000 4.362 4.362 4.362 . 0 0 "[ ]" 3
8 1 52 LEU H 1 53 THR H 2.500 . 2.900 2.661 2.661 2.661 . 0 0 "[ ]" 3
9 1 52 LEU QB 1 53 THR H 2.500 . 2.900 2.539 2.538 2.541 . 0 0 "[ ]" 3
10 1 53 THR HA 1 54 PRO QD 2.500 . 3.000 2.079 2.079 2.079 . 0 0 "[ ]" 3
11 1 53 THR MG 1 54 PRO QD 2.500 . 2.900 1.987 1.982 1.996 . 0 0 "[ ]" 3
12 1 63 VAL H 1 64 PRO QD 3.000 . 3.500 3.153 3.147 3.163 . 0 0 "[ ]" 3
13 1 63 VAL HA 1 64 PRO QD 2.500 . 2.700 2.158 2.128 2.186 . 0 0 "[ ]" 3
14 1 64 PRO QD 1 102 ILE H 3.000 . 3.500 2.940 2.896 2.984 . 0 0 "[ ]" 3
15 1 64 PRO QD 1 103 GLY QA 4.000 . 5.000 2.878 2.839 2.909 . 0 0 "[ ]" 3
16 1 46 MET QB 1 65 HIS H 4.000 . 5.000 4.088 3.838 4.349 . 0 0 "[ ]" 3
17 1 46 MET ME 1 65 HIS H 4.000 . 5.500 3.859 3.622 4.105 . 0 0 "[ ]" 3
18 1 65 HIS HA 1 66 GLY H 2.500 . 2.900 2.378 2.338 2.425 . 0 0 "[ ]" 3
19 1 67 THR HB 1 69 GLU H 2.500 . 2.900 2.718 2.718 2.718 . 0 0 "[ ]" 3
20 1 68 VAL H 1 69 GLU H 2.500 . 2.900 2.574 2.574 2.574 . 0 0 "[ ]" 3
21 1 77 THR MG 1 78 GLY H 3.000 . 3.500 2.264 2.264 2.264 . 0 0 "[ ]" 3
22 1 78 GLY H 1 105 ALA MB 3.000 . 3.500 2.987 2.987 2.987 . 0 0 "[ ]" 3
23 1 89 ARG HA 1 90 PHE H 2.500 . 2.900 2.233 2.233 2.233 . 0 0 "[ ]" 3
24 1 90 PHE H 1 91 GLY H 2.500 . 2.900 2.091 2.091 2.091 . 0 0 "[ ]" 3
25 1 90 PHE QB 1 91 GLY H 3.000 . 3.500 3.282 3.282 3.282 . 0 0 "[ ]" 3
26 1 89 ARG HA 1 91 GLY H 3.000 . 3.900 3.737 3.737 3.737 . 0 0 "[ ]" 3
27 1 56 TYR QB 1 91 GLY H 4.000 . 5.000 3.806 3.806 3.806 . 0 0 "[ ]" 3
28 1 92 GLU H 1 96 ASP QB 3.000 . 3.700 3.431 3.431 3.431 . 0 0 "[ ]" 3
29 1 93 GLU H 1 96 ASP H 4.000 . 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 3
30 1 94 GLU H 1 95 ASP H 2.500 . 2.900 2.729 2.729 2.729 . 0 0 "[ ]" 3
31 1 94 GLU HA 1 95 ASP H 3.000 . 3.600 3.506 3.506 3.506 . 0 0 "[ ]" 3
32 1 95 ASP H 1 96 ASP H 2.500 . 2.900 2.550 2.550 2.550 . 0 0 "[ ]" 3
33 1 95 ASP H 1 95 ASP QB 2.500 . 2.900 2.240 2.240 2.240 . 0 0 "[ ]" 3
34 1 93 GLU QB 1 96 ASP H 3.000 . 3.500 3.076 3.068 3.091 . 0 0 "[ ]" 3
35 1 93 GLU HA 1 96 ASP H 4.000 . 5.000 4.631 4.631 4.631 . 0 0 "[ ]" 3
36 1 94 GLU H 1 96 ASP H 4.000 . 5.000 4.177 4.177 4.177 . 0 0 "[ ]" 3
37 1 95 ASP HA 1 96 ASP H 3.000 . 3.500 3.289 3.289 3.289 . 0 0 "[ ]" 3
38 1 95 ASP QB 1 96 ASP H 3.000 . 3.900 3.434 3.434 3.434 . 0 0 "[ ]" 3
39 1 96 ASP H 1 96 ASP QB 2.500 . 2.900 2.375 2.375 2.375 . 0 0 "[ ]" 3
40 1 96 ASP H 1 97 ILE N 3.000 . 3.600 3.590 3.590 3.590 . 0 0 "[ ]" 3
41 1 103 GLY QA 1 104 ILE H 2.500 . 2.700 2.184 2.184 2.184 . 0 0 "[ ]" 3
42 1 104 ILE H 1 104 ILE HB 3.000 . 3.900 3.887 3.887 3.887 . 0 0 "[ ]" 3
43 1 104 ILE H 1 104 ILE MG 3.000 . 3.500 2.740 2.740 2.740 . 0 0 "[ ]" 3
44 1 32 LEU QD 1 105 ALA H 3.000 . 4.300 3.128 3.128 3.128 . 0 0 "[ ]" 3
45 1 77 THR HA 1 105 ALA H 4.000 . 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 3
46 1 74 VAL MG2 1 106 ALA H 3.000 . 4.000 2.736 2.736 2.736 . 0 0 "[ ]" 3
47 1 105 ALA HA 1 106 ALA H 2.500 . 2.900 2.369 2.369 2.369 . 0 0 "[ ]" 3
48 1 105 ALA MB 1 106 ALA H 3.000 . 4.000 3.222 3.222 3.222 . 0 0 "[ ]" 3
49 1 77 THR H 1 107 ARG H 4.000 . 5.000 4.381 4.381 4.381 . 0 0 "[ ]" 3
50 1 77 THR HA 1 107 ARG H 3.000 . 3.500 3.547 3.547 3.547 0.047 1 0 "[ ]" 3
51 1 77 THR HB 1 107 ARG H 4.000 . 5.000 4.957 4.957 4.957 . 0 0 "[ ]" 3
52 1 77 THR MG 1 107 ARG H 4.000 . 5.000 3.618 3.618 3.618 . 0 0 "[ ]" 3
53 1 106 ALA H 1 107 ARG H 4.000 . 5.000 4.345 4.345 4.345 . 0 0 "[ ]" 3
stop_
save_
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