NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
605623 |
2n5m   |
25722 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n5m
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 24
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 45.318
_Distance_constraint_stats_list.Viol_max 0.397
_Distance_constraint_stats_list.Viol_rms 0.0633
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0189
_Distance_constraint_stats_list.Viol_average_violations_only 0.2158
_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 7 ARG 0.147 0.147 5 0 "[ . 1]"
1 8 GLU 0.000 0.000 . 0 "[ . 1]"
1 9 THR 0.000 0.000 . 0 "[ . 1]"
1 11 ARG 0.147 0.147 5 0 "[ . 1]"
1 12 LEU 0.000 0.000 . 0 "[ . 1]"
1 14 ARG 0.000 0.000 . 0 "[ . 1]"
1 15 GLN 0.000 0.000 . 0 "[ . 1]"
1 21 TRP 0.000 0.000 . 0 "[ . 1]"
1 22 GLY 0.000 0.000 . 0 "[ . 1]"
1 27 VAL 2.379 0.397 5 0 "[ . 1]"
1 28 ASP 0.000 0.000 . 0 "[ . 1]"
1 29 PHE 0.000 0.000 . 0 "[ . 1]"
1 30 ILE 2.379 0.397 5 0 "[ . 1]"
1 31 LEU 0.000 0.000 . 0 "[ . 1]"
1 32 GLN 0.000 0.000 . 0 "[ . 1]"
1 37 CYS 0.000 0.000 . 0 "[ . 1]"
1 38 ARG 0.000 0.000 . 0 "[ . 1]"
1 39 ASP 0.000 0.000 . 0 "[ . 1]"
1 40 ILE 2.006 0.274 7 0 "[ . 1]"
1 41 ASN 0.000 0.000 . 0 "[ . 1]"
1 43 LEU 0.000 0.000 . 0 "[ . 1]"
1 44 SER 2.006 0.274 7 0 "[ . 1]"
1 45 GLU 0.000 0.000 . 0 "[ . 1]"
1 46 ALA 0.000 0.000 . 0 "[ . 1]"
1 47 LEU 0.000 0.000 . 0 "[ . 1]"
1 48 LEU 0.000 0.000 . 0 "[ . 1]"
1 49 SER 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 GLU H 1 9 THR H 2.800 . 3.500 2.355 2.221 2.535 . 0 0 "[ . 1]" 1
2 1 11 ARG H 1 12 LEU H 2.800 . 3.500 2.651 2.447 2.897 . 0 0 "[ . 1]" 1
3 1 12 LEU H 1 14 ARG H 4.000 2.800 5.700 4.121 3.951 4.244 . 0 0 "[ . 1]" 1
4 1 9 THR H 1 12 LEU H 4.000 2.800 6.000 4.510 4.303 4.868 . 0 0 "[ . 1]" 1
5 1 14 ARG H 1 15 GLN H 2.800 . 3.500 2.741 2.578 2.918 . 0 0 "[ . 1]" 1
6 1 7 ARG H 1 11 ARG H 4.000 2.800 6.000 5.558 5.183 6.147 0.147 5 0 "[ . 1]" 1
7 1 28 ASP H 1 29 PHE H 2.800 . 3.500 2.284 2.199 2.371 . 0 0 "[ . 1]" 1
8 1 29 PHE H 1 30 ILE H 2.800 . 3.500 2.583 2.329 2.763 . 0 0 "[ . 1]" 1
9 1 30 ILE H 1 31 LEU H 2.800 . 3.500 3.310 3.159 3.441 . 0 0 "[ . 1]" 1
10 1 30 ILE H 1 32 GLN H 4.000 . 5.000 4.564 4.426 4.739 . 0 0 "[ . 1]" 1
11 1 27 VAL H 1 29 PHE H 4.000 3.000 6.000 3.651 3.542 3.927 . 0 0 "[ . 1]" 1
12 1 27 VAL H 1 30 ILE H 3.500 . 4.500 4.738 4.670 4.897 0.397 5 0 "[ . 1]" 1
13 1 21 TRP H 1 22 GLY H 2.800 . 3.500 2.624 2.412 2.823 . 0 0 "[ . 1]" 1
14 1 40 ILE H 1 41 ASN H 2.800 . 3.500 2.065 1.966 2.174 . 0 0 "[ . 1]" 1
15 1 48 LEU H 1 49 SER H 2.800 . 3.500 2.647 2.584 2.738 . 0 0 "[ . 1]" 1
16 1 44 SER H 1 46 ALA H 4.000 . 5.000 4.805 4.723 4.945 . 0 0 "[ . 1]" 1
17 1 38 ARG H 1 39 ASP H 2.800 . 3.500 2.282 2.226 2.396 . 0 0 "[ . 1]" 1
18 1 45 GLU H 1 46 ALA H 2.800 . 3.500 2.925 2.845 3.076 . 0 0 "[ . 1]" 1
19 1 45 GLU H 1 47 LEU H 4.000 . 5.000 4.259 4.207 4.307 . 0 0 "[ . 1]" 1
20 1 39 ASP H 1 41 ASN H 4.000 . 5.000 4.173 4.134 4.206 . 0 0 "[ . 1]" 1
21 1 41 ASN H 1 43 LEU H 4.000 . 5.000 4.177 4.016 4.244 . 0 0 "[ . 1]" 1
22 1 37 CYS H 1 39 ASP H 4.000 . 5.000 4.027 3.883 4.270 . 0 0 "[ . 1]" 1
23 1 40 ILE H 1 44 SER H 4.000 . 5.000 5.201 5.157 5.274 0.274 7 0 "[ . 1]" 1
24 1 46 ALA H 1 47 LEU H 2.800 . 3.500 3.124 3.001 3.182 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 61
_Distance_constraint_stats_list.Viol_count 244
_Distance_constraint_stats_list.Viol_total 877.211
_Distance_constraint_stats_list.Viol_max 1.626
_Distance_constraint_stats_list.Viol_rms 0.2673
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1438
_Distance_constraint_stats_list.Viol_average_violations_only 0.3595
_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 6 THR 0.000 0.000 . 0 "[ . 1]"
1 7 ARG 0.000 0.000 . 0 "[ . 1]"
1 8 GLU 9.140 1.561 8 10 [*******+-*]
1 9 THR 0.000 0.000 . 0 "[ . 1]"
1 10 GLU 3.146 0.411 4 0 "[ . 1]"
1 11 ARG 0.000 0.000 . 0 "[ . 1]"
1 12 LEU 18.293 1.626 9 10 [**-*****+*]
1 13 ARG 11.185 0.938 9 2 "[ - . +1]"
1 14 ARG 0.000 0.000 . 0 "[ . 1]"
1 19 VAL 7.378 0.466 7 0 "[ . 1]"
1 20 PHE 4.399 0.349 6 0 "[ . 1]"
1 21 TRP 17.709 1.561 8 10 [*******+-*]
1 26 LYS 0.000 0.000 . 0 "[ . 1]"
1 27 VAL 0.285 0.184 1 0 "[ . 1]"
1 28 ASP 3.864 0.580 2 1 "[ + . 1]"
1 29 PHE 22.622 1.626 9 10 [**-*****+*]
1 30 ILE 21.642 0.938 9 7 "[ ***.* *+*]"
1 31 LEU 11.785 0.726 7 3 "[ .-+ *]"
1 36 TYR 0.000 0.000 . 0 "[ . 1]"
1 37 CYS 0.000 0.000 . 0 "[ . 1]"
1 38 ARG 15.233 1.248 5 10 [**-*+*****]
1 39 ASP 0.000 0.000 . 0 "[ . 1]"
1 40 ILE 1.988 0.312 10 0 "[ . 1]"
1 41 ASN 1.776 0.240 8 0 "[ . 1]"
1 42 GLN 3.645 0.591 7 3 "[ .-+ *]"
1 43 LEU 6.329 0.892 6 7 "[ ***.+ *-*]"
1 44 SER 0.000 0.000 . 0 "[ . 1]"
1 45 GLU 2.684 0.454 1 0 "[ . 1]"
1 46 ALA 12.285 0.726 7 2 "[ - . + 1]"
1 47 LEU 0.000 0.000 . 0 "[ . 1]"
1 48 LEU 0.055 0.028 10 0 "[ . 1]"
1 51 ASN 0.000 0.000 . 0 "[ . 1]"
1 52 PHE 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 ARG H 1 8 GLU H 2.800 . 3.500 2.972 2.730 3.089 . 0 0 "[ . 1]" 2
2 1 10 GLU H 1 11 ARG H 2.800 . 3.500 2.651 2.592 2.698 . 0 0 "[ . 1]" 2
3 1 11 ARG H 1 13 ARG H 4.000 2.800 5.700 4.538 4.326 4.731 . 0 0 "[ . 1]" 2
4 1 8 GLU H 1 11 ARG H 4.000 2.800 6.000 4.727 4.379 4.936 . 0 0 "[ . 1]" 2
5 1 13 ARG H 1 14 ARG H 2.800 . 3.500 2.800 2.729 2.919 . 0 0 "[ . 1]" 2
6 1 6 THR HA 1 9 THR H 4.000 2.800 6.000 3.779 3.678 3.846 . 0 0 "[ . 1]" 2
7 1 27 VAL H 1 28 ASP H 2.800 . 3.500 3.339 3.261 3.444 . 0 0 "[ . 1]" 2
8 1 29 PHE H 1 31 LEU H 4.000 . 5.000 5.025 4.835 5.137 0.137 2 0 "[ . 1]" 2
9 1 26 LYS H 1 28 ASP H 4.000 3.000 6.000 5.719 5.440 5.873 . 0 0 "[ . 1]" 2
10 1 26 LYS HA 1 29 PHE H 3.500 . 4.500 3.595 3.422 3.985 . 0 0 "[ . 1]" 2
11 1 20 PHE H 1 21 TRP H 2.800 . 3.500 2.444 2.180 2.564 . 0 0 "[ . 1]" 2
12 1 39 ASP H 1 40 ILE H 2.800 . 3.500 2.845 2.810 2.895 . 0 0 "[ . 1]" 2
13 1 47 LEU H 1 48 LEU H 2.800 . 3.500 2.637 2.614 2.676 . 0 0 "[ . 1]" 2
14 1 37 CYS H 1 38 ARG H 2.800 . 3.500 2.794 2.737 2.888 . 0 0 "[ . 1]" 2
15 1 44 SER H 1 45 GLU H 2.800 . 3.500 2.866 2.713 2.989 . 0 0 "[ . 1]" 2
16 1 44 SER H 1 47 LEU H 4.000 . 5.000 4.732 4.628 4.903 . 0 0 "[ . 1]" 2
17 1 38 ARG H 1 40 ILE H 4.000 . 5.000 3.963 3.853 4.156 . 0 0 "[ . 1]" 2
18 1 36 TYR H 1 38 ARG H 4.000 . 5.000 4.314 4.116 4.651 . 0 0 "[ . 1]" 2
19 1 51 ASN H 1 52 PHE H 2.800 . 3.500 2.703 2.617 2.773 . 0 0 "[ . 1]" 2
20 1 45 GLU HA 1 48 LEU H 2.800 . 4.000 3.930 3.749 4.028 0.028 10 0 "[ . 1]" 2
21 1 8 GLU H 1 19 VAL HB 3.500 2.500 5.500 5.609 5.455 5.690 0.190 4 0 "[ . 1]" 2
22 1 8 GLU H 1 20 PHE QB 3.500 2.500 5.500 5.224 4.767 5.560 0.060 8 0 "[ . 1]" 2
23 1 8 GLU H 1 21 TRP QB 3.500 2.500 5.500 6.290 6.093 7.061 1.561 8 10 [*******+-*] 2
24 1 10 GLU QB 1 46 ALA H 3.500 2.500 5.500 5.815 5.653 5.911 0.411 4 0 "[ . 1]" 2
25 1 12 LEU QD 1 46 ALA H 3.500 2.500 5.500 5.625 5.480 5.807 0.307 7 0 "[ . 1]" 2
26 1 12 LEU QD 1 29 PHE H 3.500 2.500 5.500 6.677 6.058 7.126 1.626 9 10 [**-*****+*] 2
27 1 12 LEU QD 1 21 TRP H 3.500 2.500 5.500 2.149 1.498 3.593 1.002 4 4 "[ *+* - 1]" 2
28 1 13 ARG QB 1 21 TRP H 3.500 2.500 5.500 5.625 5.042 5.827 0.327 1 0 "[ . 1]" 2
29 1 13 ARG H 1 19 VAL HB 3.500 2.500 5.500 5.869 5.766 5.966 0.466 7 0 "[ . 1]" 2
30 1 13 ARG QB 1 19 VAL H 3.500 2.500 5.500 5.693 5.554 5.809 0.309 1 0 "[ . 1]" 2
31 1 13 ARG H 1 21 TRP QB 3.500 2.500 5.500 4.234 3.725 4.905 . 0 0 "[ . 1]" 2
32 1 20 PHE QB 1 30 ILE H 3.500 2.500 5.500 5.699 5.526 5.816 0.316 5 0 "[ . 1]" 2
33 1 20 PHE H 1 30 ILE QG 3.500 2.500 5.500 5.728 5.628 5.849 0.349 6 0 "[ . 1]" 2
34 1 28 ASP QB 1 46 ALA H 3.500 2.500 5.500 5.886 5.781 6.080 0.580 2 1 "[ + . 1]" 2
35 1 29 PHE H 1 38 ARG QB 3.500 2.500 5.500 6.541 6.291 6.748 1.248 5 10 [**-*+*****] 2
36 1 29 PHE H 1 42 GLN QB 3.500 2.500 5.500 4.866 4.280 5.471 . 0 0 "[ . 1]" 2
37 1 30 ILE QG 1 40 ILE H 3.500 2.500 5.500 5.699 5.520 5.812 0.312 10 0 "[ . 1]" 2
38 1 30 ILE QG 1 45 GLU H 3.500 2.500 5.500 5.763 5.546 5.954 0.454 1 0 "[ . 1]" 2
39 1 30 ILE H 1 42 GLN QB 3.500 2.500 5.500 4.148 3.547 4.343 . 0 0 "[ . 1]" 2
40 1 30 ILE H 1 38 ARG QB 3.500 2.500 5.500 4.241 4.160 4.402 . 0 0 "[ . 1]" 2
41 1 31 LEU H 1 38 ARG QB 3.500 2.500 5.500 3.635 3.322 3.835 . 0 0 "[ . 1]" 2
42 1 31 LEU QB 1 38 ARG H 3.500 2.500 5.500 5.870 5.719 5.974 0.474 1 0 "[ . 1]" 2
43 1 31 LEU QB 1 40 ILE H 3.500 2.500 5.500 4.083 3.739 4.351 . 0 0 "[ . 1]" 2
44 1 31 LEU QB 1 46 ALA H 3.500 2.500 5.500 5.900 5.685 6.226 0.726 7 1 "[ . + 1]" 2
45 1 12 LEU QD 1 20 PHE HA 3.500 2.500 5.500 4.090 3.434 5.519 0.019 1 0 "[ . 1]" 2
46 1 30 ILE QG 1 41 ASN HA 3.500 2.500 5.500 3.750 3.454 3.954 . 0 0 "[ . 1]" 2
47 1 8 GLU HA 1 19 VAL HB 3.500 2.500 5.500 3.494 2.952 4.425 . 0 0 "[ . 1]" 2
48 1 30 ILE QG 1 38 ARG HA 3.500 2.500 5.500 2.388 2.330 2.469 0.170 9 0 "[ . 1]" 2
49 1 12 LEU QD 1 27 VAL HA 3.500 2.500 5.500 3.875 3.430 4.836 . 0 0 "[ . 1]" 2
50 1 12 LEU HA 1 19 VAL HB 3.500 2.500 5.500 4.516 4.051 5.106 . 0 0 "[ . 1]" 2
51 1 21 TRP QB 1 27 VAL HB 3.500 2.500 5.500 5.228 4.292 5.684 0.184 1 0 "[ . 1]" 2
52 1 13 ARG QB 1 21 TRP QB 3.500 2.500 5.500 3.688 3.161 4.243 . 0 0 "[ . 1]" 2
53 1 21 TRP QB 1 41 ASN QB 3.500 2.500 5.500 2.322 2.260 2.393 0.240 8 0 "[ . 1]" 2
54 1 20 PHE QB 1 41 ASN QB 3.500 2.500 5.500 3.478 2.990 4.132 . 0 0 "[ . 1]" 2
55 1 13 ARG QB 1 30 ILE QG 3.500 2.500 5.500 5.886 5.575 6.438 0.938 9 2 "[ - . +1]" 2
56 1 31 LEU QB 1 42 GLN QB 3.500 2.500 5.500 2.135 1.909 2.344 0.591 7 3 "[ .-+ *]" 2
57 1 12 LEU QD 1 19 VAL HB 3.500 2.500 5.500 2.871 2.293 4.490 0.207 4 0 "[ . 1]" 2
58 1 30 ILE HB 1 43 LEU QB 3.500 2.500 5.500 6.133 5.971 6.392 0.892 6 7 "[ ***.+ *-*]" 2
59 1 31 LEU QB 1 41 ASN QB 3.500 2.500 5.500 3.926 3.560 4.362 . 0 0 "[ . 1]" 2
60 1 20 PHE QB 1 30 ILE HB 3.500 2.500 5.500 4.305 3.864 4.841 . 0 0 "[ . 1]" 2
61 1 21 TRP QB 1 30 ILE QG 3.500 2.500 5.500 2.403 2.166 2.877 0.334 6 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 40
_Distance_constraint_stats_list.Viol_count 117
_Distance_constraint_stats_list.Viol_total 101.762
_Distance_constraint_stats_list.Viol_max 0.288
_Distance_constraint_stats_list.Viol_rms 0.0540
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0254
_Distance_constraint_stats_list.Viol_average_violations_only 0.0870
_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 6 THR 0.000 0.000 . 0 "[ . 1]"
1 7 ARG 0.464 0.120 8 0 "[ . 1]"
1 8 GLU 0.555 0.174 8 0 "[ . 1]"
1 9 THR 1.030 0.209 8 0 "[ . 1]"
1 10 GLU 0.000 0.000 . 0 "[ . 1]"
1 11 ARG 0.464 0.120 8 0 "[ . 1]"
1 12 LEU 0.555 0.174 8 0 "[ . 1]"
1 13 ARG 1.030 0.209 8 0 "[ . 1]"
1 14 ARG 0.000 0.000 . 0 "[ . 1]"
1 19 VAL 2.492 0.288 3 0 "[ . 1]"
1 23 GLN 2.492 0.288 3 0 "[ . 1]"
1 26 LYS 0.000 0.000 . 0 "[ . 1]"
1 30 ILE 0.000 0.000 . 0 "[ . 1]"
1 36 TYR 0.499 0.145 2 0 "[ . 1]"
1 37 CYS 0.938 0.124 4 0 "[ . 1]"
1 38 ARG 0.796 0.152 3 0 "[ . 1]"
1 39 ASP 0.602 0.184 10 0 "[ . 1]"
1 40 ILE 1.093 0.145 2 0 "[ . 1]"
1 41 ASN 0.963 0.124 4 0 "[ . 1]"
1 42 GLN 1.017 0.152 3 0 "[ . 1]"
1 43 LEU 2.386 0.227 1 0 "[ . 1]"
1 44 SER 0.770 0.101 10 0 "[ . 1]"
1 45 GLU 0.026 0.026 2 0 "[ . 1]"
1 46 ALA 0.221 0.083 10 0 "[ . 1]"
1 47 LEU 1.784 0.227 1 0 "[ . 1]"
1 48 LEU 0.176 0.035 2 0 "[ . 1]"
1 49 SER 0.000 0.000 . 0 "[ . 1]"
1 50 LEU 0.000 0.000 . 0 "[ . 1]"
1 51 ASN 0.000 0.000 . 0 "[ . 1]"
1 52 PHE 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 THR O 1 10 GLU N 2.800 2.400 3.500 3.116 2.922 3.316 . 0 0 "[ . 1]" 3
2 1 6 THR O 1 10 GLU H 1.800 . 2.500 2.199 2.035 2.478 . 0 0 "[ . 1]" 3
3 1 7 ARG O 1 11 ARG N 2.800 2.400 3.500 3.204 2.853 3.428 . 0 0 "[ . 1]" 3
4 1 7 ARG O 1 11 ARG H 1.800 . 2.500 2.475 2.039 2.620 0.120 8 0 "[ . 1]" 3
5 1 8 GLU O 1 12 LEU N 2.800 2.400 3.500 3.134 2.349 3.383 0.051 5 0 "[ . 1]" 3
6 1 8 GLU O 1 12 LEU H 1.800 . 2.500 2.358 1.488 2.674 0.174 8 0 "[ . 1]" 3
7 1 9 THR O 1 13 ARG N 2.800 2.400 3.500 3.401 2.835 3.692 0.192 8 0 "[ . 1]" 3
8 1 9 THR O 1 13 ARG H 1.800 . 2.500 2.435 1.870 2.709 0.209 8 0 "[ . 1]" 3
9 1 10 GLU O 1 14 ARG N 2.800 2.400 3.500 2.880 2.487 3.177 . 0 0 "[ . 1]" 3
10 1 10 GLU O 1 14 ARG H 1.800 . 2.500 1.992 1.608 2.319 . 0 0 "[ . 1]" 3
11 1 19 VAL O 1 23 GLN N 2.800 2.400 3.500 3.523 3.404 3.638 0.138 8 0 "[ . 1]" 3
12 1 19 VAL O 1 23 GLN H 1.800 . 2.500 2.702 2.629 2.788 0.288 3 0 "[ . 1]" 3
13 1 26 LYS O 1 30 ILE N 2.800 2.400 3.500 2.687 2.595 2.851 . 0 0 "[ . 1]" 3
14 1 26 LYS O 1 30 ILE H 1.800 . 2.500 1.857 1.694 2.483 . 0 0 "[ . 1]" 3
15 1 36 TYR O 1 40 ILE N 2.800 2.400 3.500 3.102 2.876 3.413 . 0 0 "[ . 1]" 3
16 1 36 TYR O 1 40 ILE H 1.800 . 2.500 2.528 2.306 2.645 0.145 2 0 "[ . 1]" 3
17 1 37 CYS O 1 41 ASN N 2.800 2.400 3.500 3.482 3.406 3.541 0.041 4 0 "[ . 1]" 3
18 1 37 CYS O 1 41 ASN H 1.800 . 2.500 2.587 2.519 2.624 0.124 4 0 "[ . 1]" 3
19 1 38 ARG O 1 42 GLN N 2.800 2.400 3.500 3.430 3.224 3.553 0.053 3 0 "[ . 1]" 3
20 1 38 ARG O 1 42 GLN H 1.800 . 2.500 2.529 2.308 2.652 0.152 3 0 "[ . 1]" 3
21 1 39 ASP O 1 43 LEU N 2.800 2.400 3.500 3.300 2.968 3.501 0.001 10 0 "[ . 1]" 3
22 1 39 ASP O 1 43 LEU H 1.800 . 2.500 2.516 2.136 2.684 0.184 10 0 "[ . 1]" 3
23 1 40 ILE O 1 44 SER N 2.800 2.400 3.500 2.412 2.344 2.610 0.056 10 0 "[ . 1]" 3
24 1 40 ILE O 1 44 SER H 1.800 . 2.500 1.475 1.399 1.697 0.101 10 0 "[ . 1]" 3
25 1 41 ASN O 1 45 GLU N 2.800 2.400 3.500 2.803 2.483 3.349 . 0 0 "[ . 1]" 3
26 1 41 ASN O 1 45 GLU H 1.800 . 2.500 1.928 1.697 2.526 0.026 2 0 "[ . 1]" 3
27 1 42 GLN O 1 46 ALA N 2.800 2.400 3.500 2.742 2.663 2.855 . 0 0 "[ . 1]" 3
28 1 42 GLN O 1 46 ALA H 1.800 . 2.500 2.492 2.280 2.583 0.083 10 0 "[ . 1]" 3
29 1 43 LEU O 1 47 LEU N 2.800 2.400 3.500 3.441 3.380 3.495 . 0 0 "[ . 1]" 3
30 1 43 LEU O 1 47 LEU H 1.800 . 2.500 2.678 2.613 2.727 0.227 1 0 "[ . 1]" 3
31 1 44 SER O 1 48 LEU N 2.800 2.400 3.500 3.361 3.275 3.399 . 0 0 "[ . 1]" 3
32 1 44 SER O 1 48 LEU H 1.800 . 2.500 2.502 2.421 2.535 0.035 2 0 "[ . 1]" 3
33 1 45 GLU O 1 49 SER N 2.800 2.400 3.500 2.926 2.767 3.185 . 0 0 "[ . 1]" 3
34 1 45 GLU O 1 49 SER H 1.800 . 2.500 1.976 1.814 2.231 . 0 0 "[ . 1]" 3
35 1 46 ALA O 1 50 LEU N 2.800 2.400 3.500 3.160 3.015 3.340 . 0 0 "[ . 1]" 3
36 1 46 ALA O 1 50 LEU H 1.800 . 2.500 2.263 2.106 2.429 . 0 0 "[ . 1]" 3
37 1 47 LEU O 1 51 ASN N 2.800 2.400 3.500 3.072 2.959 3.241 . 0 0 "[ . 1]" 3
38 1 47 LEU O 1 51 ASN H 1.800 . 2.500 2.157 2.017 2.324 . 0 0 "[ . 1]" 3
39 1 48 LEU O 1 52 PHE N 2.800 2.400 3.500 3.005 2.839 3.086 . 0 0 "[ . 1]" 3
40 1 48 LEU O 1 52 PHE H 1.800 . 2.500 2.116 1.908 2.237 . 0 0 "[ . 1]" 3
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 9:11:20 AM GMT (wattos1)