NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586011 |
2mes   |
19238 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mes
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 32
_Distance_constraint_stats_list.Viol_count 113
_Distance_constraint_stats_list.Viol_total 143.646
_Distance_constraint_stats_list.Viol_max 1.289
_Distance_constraint_stats_list.Viol_rms 0.1192
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0449
_Distance_constraint_stats_list.Viol_average_violations_only 0.1271
_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
2 1 MET 0.124 0.124 1 0 "[ . 1]"
2 2 ASP 0.262 0.085 5 0 "[ . 1]"
2 3 CYS 1.947 0.164 5 0 "[ . 1]"
2 4 LEU 5.438 1.289 5 2 "[ - + 1]"
2 5 CYS 1.541 0.215 9 0 "[ . 1]"
2 6 ILE 1.559 0.140 7 0 "[ . 1]"
2 7 VAL 7.251 1.289 5 2 "[ - + 1]"
2 8 THR 2.236 0.215 9 0 "[ . 1]"
2 9 THR 1.338 0.160 2 0 "[ . 1]"
2 10 LYS 1.731 0.246 10 0 "[ . 1]"
2 11 LYS 1.394 0.177 7 0 "[ . 1]"
2 12 TYR 1.514 0.160 2 0 "[ . 1]"
2 13 ARG 1.052 0.246 10 0 "[ . 1]"
2 14 TYR 0.495 0.099 10 0 "[ . 1]"
2 15 GLN 0.847 0.158 4 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 3 CYS HA 2 6 ILE HB 0.000 . 2.500 2.576 2.500 2.640 0.140 7 0 "[ . 1]" 1
2 2 4 LEU HA 2 7 VAL HB 0.000 . 2.500 3.044 2.813 3.789 1.289 5 2 "[ - + 1]" 1
3 2 5 CYS HA 2 8 THR HB 0.000 . 2.500 2.642 2.557 2.715 0.215 9 0 "[ . 1]" 1
4 2 6 ILE HA 2 9 THR HB 0.000 . 2.500 2.545 2.432 2.636 0.136 10 0 "[ . 1]" 1
5 2 7 VAL HA 2 10 LYS QB 0.000 . 2.500 2.556 2.431 2.612 0.112 2 0 "[ . 1]" 1
6 2 8 THR HA 2 11 LYS QB 0.000 . 2.500 2.579 2.472 2.677 0.177 7 0 "[ . 1]" 1
7 2 9 THR HA 2 12 TYR QB 0.000 . 2.500 2.580 2.499 2.660 0.160 2 0 "[ . 1]" 1
8 2 10 LYS HA 2 13 ARG QB 0.000 . 2.500 2.596 2.407 2.746 0.246 10 0 "[ . 1]" 1
9 2 11 LYS HA 2 14 TYR QB 0.000 . 2.500 2.526 2.344 2.599 0.099 10 0 "[ . 1]" 1
10 2 12 TYR HA 2 15 GLN QB 0.000 . 2.500 2.551 2.383 2.658 0.158 4 0 "[ . 1]" 1
11 2 1 MET O 2 5 CYS N 0.000 . 3.300 2.767 2.582 3.196 . 0 0 "[ . 1]" 1
12 2 1 MET O 2 5 CYS H 0.000 . 2.300 1.855 1.609 2.424 0.124 1 0 "[ . 1]" 1
13 2 2 ASP O 2 6 ILE N 0.000 . 3.300 3.104 2.852 3.234 . 0 0 "[ . 1]" 1
14 2 2 ASP O 2 6 ILE H 0.000 . 2.300 2.267 1.991 2.385 0.085 5 0 "[ . 1]" 1
15 2 3 CYS O 2 7 VAL N 0.000 . 3.300 3.278 3.228 3.367 0.067 5 0 "[ . 1]" 1
16 2 3 CYS O 2 7 VAL H 0.000 . 2.300 2.406 2.364 2.464 0.164 5 0 "[ . 1]" 1
17 2 4 LEU O 2 8 THR N 0.000 . 3.300 2.874 2.778 3.114 . 0 0 "[ . 1]" 1
18 2 4 LEU O 2 8 THR H 0.000 . 2.300 1.946 1.849 2.193 . 0 0 "[ . 1]" 1
19 2 5 CYS O 2 9 THR N 0.000 . 3.300 2.658 2.603 2.714 . 0 0 "[ . 1]" 1
20 2 5 CYS O 2 9 THR H 0.000 . 2.300 1.744 1.701 1.803 . 0 0 "[ . 1]" 1
21 2 6 ILE O 2 10 LYS N 0.000 . 3.300 2.841 2.704 2.958 . 0 0 "[ . 1]" 1
22 2 6 ILE O 2 10 LYS H 0.000 . 2.300 1.973 1.825 2.140 . 0 0 "[ . 1]" 1
23 2 7 VAL O 2 11 LYS N 0.000 . 3.300 2.905 2.785 3.002 . 0 0 "[ . 1]" 1
24 2 7 VAL O 2 11 LYS H 0.000 . 2.300 2.024 1.909 2.119 . 0 0 "[ . 1]" 1
25 2 8 THR O 2 12 TYR N 0.000 . 3.300 2.783 2.683 2.905 . 0 0 "[ . 1]" 1
26 2 8 THR O 2 12 TYR H 0.000 . 2.300 1.820 1.717 1.927 . 0 0 "[ . 1]" 1
27 2 9 THR O 2 13 ARG N 0.000 . 3.300 2.771 2.710 2.849 . 0 0 "[ . 1]" 1
28 2 9 THR O 2 13 ARG H 0.000 . 2.300 1.888 1.820 2.034 . 0 0 "[ . 1]" 1
29 2 10 LYS O 2 14 TYR N 0.000 . 3.300 2.783 2.673 2.979 . 0 0 "[ . 1]" 1
30 2 10 LYS O 2 14 TYR H 0.000 . 2.300 2.211 1.859 2.327 0.027 6 0 "[ . 1]" 1
31 2 11 LYS O 2 15 GLN N 0.000 . 3.300 2.896 2.812 2.993 . 0 0 "[ . 1]" 1
32 2 11 LYS O 2 15 GLN H 0.000 . 2.300 2.235 1.961 2.362 0.062 5 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 61
_Distance_constraint_stats_list.Viol_count 545
_Distance_constraint_stats_list.Viol_total 7065.767
_Distance_constraint_stats_list.Viol_max 4.921
_Distance_constraint_stats_list.Viol_rms 1.2378
_Distance_constraint_stats_list.Viol_average_all_restraints 1.1583
_Distance_constraint_stats_list.Viol_average_violations_only 1.2965
_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 11 GLU 14.621 1.754 7 10 [****-*+***]
1 15 ALA 0.557 0.117 1 0 "[ . 1]"
1 18 LEU 0.152 0.069 1 0 "[ . 1]"
1 19 PHE 142.747 2.845 2 10 [*+*****-**]
1 27 ILE 3.262 0.257 4 0 "[ . 1]"
1 32 LEU 19.673 1.896 6 10 [**-**+****]
1 55 VAL 22.276 2.392 8 10 [****-**+**]
1 63 ILE 30.128 2.174 1 8 "[+** ** **-]"
1 71 MET 46.271 2.142 1 10 [+*-*******]
1 72 MET 10.222 1.979 2 5 "[ + * *- *]"
1 75 LYS 4.036 0.913 9 1 "[ . +1]"
1 79 THR 69.936 4.875 8 10 [-******+**]
1 87 GLU 1.082 0.131 4 0 "[ . 1]"
1 88 ALA 0.763 0.116 8 0 "[ . 1]"
1 91 VAL 44.900 1.956 4 10 [***+*-****]
1 92 PHE 1.119 0.128 7 0 "[ . 1]"
1 109 MET 0.598 0.158 3 0 "[ . 1]"
1 112 LEU 1.338 0.167 7 0 "[ . 1]"
1 124 MET 102.801 3.649 8 10 [****-**+**]
1 127 GLU 44.523 2.205 8 10 [*****-*+**]
1 136 VAL 1.567 0.297 5 0 "[ . 1]"
1 141 PHE 85.968 4.921 1 10 [+***-*****]
1 144 MET 54.216 3.191 5 10 [****+**-**]
1 145 MET 3.820 1.300 3 1 "[ + . 1]"
2 3 CYS 174.923 2.392 8 10 [*******+*-]
2 4 LEU 45.976 2.142 1 10 [+*-*******]
2 5 CYS 71.160 2.845 2 10 [*+***-****]
2 6 ILE 20.032 1.135 2 10 [*+*****-**]
2 7 VAL 14.554 1.979 2 6 "[ + * **-*]"
2 8 THR 4.583 1.300 3 1 "[ + . 1]"
2 9 THR 1.717 0.158 3 0 "[ . 1]"
2 10 LYS 14.621 1.754 7 10 [****-*+***]
2 11 LYS 69.936 4.875 8 10 [-******+**]
2 12 TYR 286.321 4.921 1 10 [+****-****]
2 13 ARG 2.754 0.303 5 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 19 PHE QB 2 3 CYS SG 2.000 . 2.000 3.804 3.581 4.047 2.047 7 10 [******+*-*] 2
2 1 19 PHE CG 2 3 CYS SG 2.000 . 2.000 3.609 3.457 3.918 1.918 4 10 [***+****-*] 2
3 1 19 PHE CD1 2 3 CYS SG 2.000 . 2.000 3.892 3.746 4.198 2.198 4 10 [*-*+******] 2
4 1 19 PHE CD2 2 3 CYS SG 2.000 . 2.000 3.334 3.212 3.622 1.622 4 10 [***+-*****] 2
5 1 19 PHE CE1 2 3 CYS SG 2.000 . 2.000 3.939 3.791 4.223 2.223 4 10 [*-*+******] 2
6 1 19 PHE CE2 2 3 CYS SG 2.000 . 2.000 3.381 3.224 3.642 1.642 4 10 [***+-*****] 2
7 1 27 ILE MD 2 3 CYS HG 2.000 . 2.000 2.113 2.031 2.157 0.157 10 0 "[ . 1]" 2
8 1 27 ILE MG 2 3 CYS HG 2.000 . 2.000 2.046 1.953 2.085 0.085 5 0 "[ . 1]" 2
9 1 27 ILE QG 2 3 CYS HG 2.000 . 2.000 2.161 2.088 2.257 0.257 4 0 "[ . 1]" 2
10 1 32 LEU QD 2 3 CYS HG 2.000 . 2.000 2.111 2.065 2.161 0.161 8 0 "[ . 1]" 2
11 1 32 LEU QD 2 3 CYS SG 2.000 . 2.000 2.142 2.091 2.185 0.185 6 0 "[ . 1]" 2
12 1 32 LEU HG 2 3 CYS SG 2.000 . 2.000 3.714 3.599 3.896 1.896 6 10 [**-**+****] 2
13 1 55 VAL QG 2 3 CYS HG 2.000 . 2.000 4.228 3.922 4.392 2.392 8 10 [****-**+**] 2
14 1 63 ILE MD 2 3 CYS HG 2.000 . 2.000 1.980 1.745 2.149 0.149 4 0 "[ . 1]" 2
15 1 63 ILE MG 2 3 CYS HG 2.000 . 2.000 2.208 2.104 2.333 0.333 2 0 "[ . 1]" 2
16 1 63 ILE QG 2 3 CYS HG 2.000 . 2.000 3.615 2.263 4.174 2.174 1 8 "[+** -* ***]" 2
17 1 63 ILE HB 2 3 CYS HG 2.000 . 2.000 3.161 2.402 3.616 1.616 2 8 "[*+* ** **-]" 2
18 1 71 MET SD 2 4 LEU CD2 2.000 . 2.000 3.794 3.151 4.142 2.142 1 10 [+-********] 2
19 1 71 MET CG 2 4 LEU CD2 2.000 . 2.000 3.181 3.064 3.280 1.280 9 10 [**-*****+*] 2
20 1 71 MET CG 2 4 LEU CG 2.000 . 2.000 3.623 3.114 3.992 1.992 2 10 [*+-*******] 2
21 1 19 PHE CZ 2 5 CYS HG 2.000 . 2.000 4.518 4.288 4.845 2.845 2 10 [*+*****-**] 2
22 1 87 GLU QG 2 5 CYS QB 2.000 . 2.000 2.108 2.093 2.131 0.131 4 0 "[ . 1]" 2
23 1 91 VAL CG1 2 5 CYS SG 2.000 . 2.000 3.458 3.254 3.690 1.690 4 10 [***+***-**] 2
24 1 91 VAL CG2 2 5 CYS SG 2.000 . 2.000 3.229 3.156 3.363 1.363 7 10 [*****-+***] 2
25 1 91 VAL CB 2 5 CYS SG 2.000 . 2.000 3.795 3.664 3.956 1.956 4 10 [***+***-**] 2
26 1 91 VAL MG2 2 5 CYS QB 2.000 . 2.000 1.974 1.889 2.047 0.047 9 0 "[ . 1]" 2
27 1 15 ALA MB 2 6 ILE MG 2.000 . 2.000 1.932 1.852 2.055 0.055 10 0 "[ . 1]" 2
28 1 15 ALA MB 2 6 ILE MD 2.000 . 2.000 2.049 1.990 2.117 0.117 1 0 "[ . 1]" 2
29 1 18 LEU MD2 2 6 ILE MD 2.000 . 2.000 1.968 1.871 2.069 0.069 1 0 "[ . 1]" 2
30 1 19 PHE CE1 2 6 ILE MD 2.000 . 2.000 3.062 2.863 3.135 1.135 2 10 [*+****-***] 2
31 1 19 PHE CZ 2 6 ILE MD 2.000 . 2.000 2.239 2.186 2.281 0.281 4 0 "[ . 1]" 2
32 1 19 PHE CZ 2 6 ILE QG 2.000 . 2.000 2.498 2.444 2.657 0.657 3 2 "[ + . - 1]" 2
33 1 112 LEU MD2 2 6 ILE MD 2.000 . 2.000 2.017 1.866 2.110 0.110 7 0 "[ . 1]" 2
34 1 112 LEU MD2 2 6 ILE QG 2.000 . 2.000 2.097 2.038 2.167 0.167 7 0 "[ . 1]" 2
35 1 71 MET ME 2 7 VAL QG 2.000 . 2.000 2.022 1.939 2.080 0.080 1 0 "[ . 1]" 2
36 1 72 MET QG 2 7 VAL QG 2.000 . 2.000 1.902 1.738 2.096 0.096 2 0 "[ . 1]" 2
37 1 72 MET SD 2 7 VAL QG 2.000 . 2.000 3.010 2.166 3.979 1.979 2 5 "[ + * *- *]" 2
38 1 75 LYS QB 2 7 VAL QG 2.000 . 2.000 1.845 1.796 1.935 . 0 0 "[ . 1]" 2
39 1 75 LYS QB 2 7 VAL HB 2.000 . 2.000 2.404 2.215 2.913 0.913 9 1 "[ . +1]" 2
40 1 88 ALA MB 2 8 THR MG 2.000 . 2.000 1.970 1.842 2.105 0.105 3 0 "[ . 1]" 2
41 1 88 ALA MB 2 8 THR HB 2.000 . 2.000 2.062 1.985 2.116 0.116 8 0 "[ . 1]" 2
42 1 145 MET SD 2 8 THR MG 2.000 . 2.000 2.382 2.216 3.300 1.300 3 1 "[ + . 1]" 2
43 1 92 PHE HZ 2 9 THR MG 2.000 . 2.000 2.023 1.974 2.070 0.070 10 0 "[ . 1]" 2
44 1 92 PHE HE1 2 9 THR MG 2.000 . 2.000 2.083 2.029 2.128 0.128 7 0 "[ . 1]" 2
45 1 109 MET ME 2 9 THR MG 2.000 . 2.000 2.057 1.969 2.158 0.158 3 0 "[ . 1]" 2
46 1 11 GLU CD 2 10 LYS CE 2.000 . 2.000 3.462 3.205 3.754 1.754 7 10 [****-*+***] 2
47 1 79 THR MG 2 11 LYS QG 2.000 . 2.000 5.784 5.297 6.875 4.875 8 10 [***-***+**] 2
48 1 79 THR MG 2 11 LYS QD 2.000 . 2.000 5.210 4.508 6.566 4.566 8 10 [-******+**] 2
49 1 124 MET CG 2 12 TYR HH 2.000 . 2.000 5.078 4.325 5.509 3.509 4 10 [***+-*****] 2
50 1 124 MET CE 2 12 TYR CE1 2.000 . 2.000 5.538 5.387 5.649 3.649 8 10 [*-*****+**] 2
51 1 124 MET CE 2 12 TYR CD1 2.000 . 2.000 5.388 5.291 5.494 3.494 7 10 [**-***+***] 2
52 1 127 GLU CD 2 12 TYR CE1 2.000 . 2.000 3.901 3.598 4.205 2.205 8 10 [*****-*+**] 2
53 1 127 GLU CD 2 12 TYR CZ 2.000 . 2.000 3.267 3.101 3.389 1.389 9 10 [*****-**+*] 2
54 1 127 GLU CG 2 12 TYR HH 2.000 . 2.000 3.284 2.262 3.760 1.760 3 8 "[*-+*. ****]" 2
55 1 136 VAL QG 2 12 TYR OH 2.000 . 2.000 2.157 2.051 2.297 0.297 5 0 "[ . 1]" 2
56 1 141 PHE CE2 2 12 TYR CD2 2.000 . 2.000 6.163 3.934 6.688 4.688 1 10 [+***-*****] 2
57 1 141 PHE CE2 2 12 TYR CE2 2.000 . 2.000 6.434 4.229 6.921 4.921 1 10 [+***-*****] 2
58 1 144 MET CE 2 12 TYR CE2 2.000 . 2.000 4.717 4.347 5.100 3.100 6 10 [*****+*-**] 2
59 1 144 MET CE 2 12 TYR CD2 2.000 . 2.000 4.705 4.279 5.191 3.191 5 10 [****+**-**] 2
60 1 124 MET ME 2 13 ARG QG 2.000 . 2.000 2.072 1.984 2.124 0.124 8 0 "[ . 1]" 2
61 1 124 MET SD 2 13 ARG QG 2.000 . 2.000 2.201 2.137 2.303 0.303 5 0 "[ . 1]" 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 12
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 11.955
_Distance_constraint_stats_list.Viol_max 0.110
_Distance_constraint_stats_list.Viol_rms 0.0255
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0520
_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 83 GLU 0.000 0.000 . 0 "[ . 1]"
1 84 GLU 0.386 0.097 1 0 "[ . 1]"
1 85 ILE 0.413 0.110 6 0 "[ . 1]"
1 86 ARG 0.000 0.000 . 0 "[ . 1]"
1 87 GLU 0.249 0.106 9 0 "[ . 1]"
1 88 ALA 0.534 0.097 1 0 "[ . 1]"
1 89 PHE 0.413 0.110 6 0 "[ . 1]"
1 90 ARG 0.000 0.000 . 0 "[ . 1]"
1 91 VAL 0.249 0.106 9 0 "[ . 1]"
1 92 PHE 0.148 0.087 6 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 83 GLU O 1 87 GLU N 0.000 . 3.300 2.863 2.631 3.091 . 0 0 "[ . 1]" 3
2 1 83 GLU O 1 87 GLU H 0.000 . 2.300 1.896 1.664 2.131 . 0 0 "[ . 1]" 3
3 1 84 GLU O 1 88 ALA N 0.000 . 3.300 3.138 2.823 3.362 0.062 1 0 "[ . 1]" 3
4 1 84 GLU O 1 88 ALA H 0.000 . 2.300 2.167 1.845 2.397 0.097 1 0 "[ . 1]" 3
5 1 85 ILE O 1 89 PHE N 0.000 . 3.300 3.014 2.850 3.161 . 0 0 "[ . 1]" 3
6 1 85 ILE O 1 89 PHE H 0.000 . 2.300 2.320 2.122 2.410 0.110 6 0 "[ . 1]" 3
7 1 86 ARG O 1 90 ARG N 0.000 . 3.300 2.767 2.596 2.994 . 0 0 "[ . 1]" 3
8 1 86 ARG O 1 90 ARG H 0.000 . 2.300 1.875 1.713 2.107 . 0 0 "[ . 1]" 3
9 1 87 GLU O 1 91 VAL N 0.000 . 3.300 3.078 2.959 3.176 . 0 0 "[ . 1]" 3
10 1 87 GLU O 1 91 VAL H 0.000 . 2.300 2.250 2.096 2.406 0.106 9 0 "[ . 1]" 3
11 1 88 ALA O 1 92 PHE N 0.000 . 3.300 3.084 2.952 3.236 . 0 0 "[ . 1]" 3
12 1 88 ALA O 1 92 PHE H 0.000 . 2.300 2.206 2.047 2.387 0.087 6 0 "[ . 1]" 3
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