NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
519090 |
2kn0   |
17247 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kn0
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 1
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 11 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLN 0.000 0.000 . 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 11 TYR QE 1 13 GLN HA 2.400 . 3.800 2.432 1.936 3.305 . 0 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 8
_Distance_constraint_stats_list.Viol_count 52
_Distance_constraint_stats_list.Viol_total 30.094
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0289
_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 13 GLN 1.268 0.069 11 0 "[ . 1 . 2]"
1 14 ASP 1.326 0.069 11 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 13 GLN H 1 13 GLN HA 2.400 . 2.800 2.803 2.772 2.850 0.050 19 0 "[ . 1 . 2]" 2
2 1 13 GLN H 1 13 GLN QB 2.400 . 3.800 2.282 2.075 2.547 . 0 0 "[ . 1 . 2]" 2
3 1 13 GLN H 1 13 GLN QG 3.000 . 3.400 2.660 1.961 3.215 . 0 0 "[ . 1 . 2]" 2
4 1 13 GLN QB 1 14 ASP H 2.400 . 3.800 3.083 2.831 3.595 . 0 0 "[ . 1 . 2]" 2
5 1 13 GLN H 1 14 ASP H 2.400 . 2.800 2.613 2.424 2.717 . 0 0 "[ . 1 . 2]" 2
6 1 13 GLN HA 1 14 ASP H 3.000 . 3.400 3.454 3.440 3.469 0.069 11 0 "[ . 1 . 2]" 2
7 1 14 ASP H 1 14 ASP HA 2.400 . 2.800 2.811 2.790 2.831 0.031 14 0 "[ . 1 . 2]" 2
8 1 14 ASP H 1 14 ASP QB 2.400 . 3.800 2.204 2.067 2.497 . 0 0 "[ . 1 . 2]" 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 16
_Distance_constraint_stats_list.Viol_count 113
_Distance_constraint_stats_list.Viol_total 141.696
_Distance_constraint_stats_list.Viol_max 0.228
_Distance_constraint_stats_list.Viol_rms 0.0451
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0221
_Distance_constraint_stats_list.Viol_average_violations_only 0.0627
_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 ALA 0.987 0.152 12 0 "[ . 1 . 2]"
1 11 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.828 0.073 7 0 "[ . 1 . 2]"
1 19 MET 0.552 0.062 15 0 "[ . 1 . 2]"
1 30 SER 0.092 0.034 5 0 "[ . 1 . 2]"
1 31 ASP 0.092 0.034 5 0 "[ . 1 . 2]"
1 32 PHE 6.993 0.228 7 0 "[ . 1 . 2]"
1 34 GLN 3.430 0.228 7 0 "[ . 1 . 2]"
1 35 ASN 1.196 0.086 19 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 30 SER HA 1 31 ASP H 2.400 . 2.800 2.224 2.131 2.600 . 0 0 "[ . 1 . 2]" 3
2 1 30 SER QB 1 31 ASP H 3.000 . 3.400 3.077 1.991 3.434 0.034 5 0 "[ . 1 . 2]" 3
3 1 31 ASP H 1 31 ASP HA 3.000 . 3.400 2.911 2.858 2.948 . 0 0 "[ . 1 . 2]" 3
4 1 31 ASP H 1 31 ASP QB 3.000 . 3.400 2.335 2.158 2.600 . 0 0 "[ . 1 . 2]" 3
5 1 31 ASP H 1 32 PHE H 3.000 . 3.400 2.420 1.921 2.846 . 0 0 "[ . 1 . 2]" 3
6 1 10 ALA MB 1 32 PHE HA 3.000 . 3.400 3.439 3.250 3.552 0.152 12 0 "[ . 1 . 2]" 3
7 1 11 TYR H 1 32 PHE HA 3.500 . 4.700 4.033 3.498 4.537 . 0 0 "[ . 1 . 2]" 3
8 1 32 PHE HA 1 34 GLN H 2.400 . 2.800 2.972 2.929 3.028 0.228 7 0 "[ . 1 . 2]" 3
9 1 32 PHE HA 1 35 ASN QB 3.000 . 3.400 3.407 3.311 3.449 0.049 2 0 "[ . 1 . 2]" 3
10 1 32 PHE HA 1 35 ASN H 3.000 . 3.400 3.440 3.394 3.486 0.086 19 0 "[ . 1 . 2]" 3
11 1 11 TYR H 1 32 PHE QB 3.500 . 4.200 2.887 2.212 3.783 . 0 0 "[ . 1 . 2]" 3
12 1 19 MET QB 1 32 PHE QB 3.500 . 5.200 5.168 4.755 5.262 0.062 15 0 "[ . 1 . 2]" 3
13 1 10 ALA H 1 32 PHE QD 3.500 . 4.500 3.774 2.625 4.190 . 0 0 "[ . 1 . 2]" 3
14 1 10 ALA H 1 32 PHE QE 3.500 . 4.500 2.881 2.285 3.321 . 0 0 "[ . 1 . 2]" 3
15 1 12 SER QB 1 32 PHE H 3.000 . 3.400 3.441 3.409 3.473 0.073 7 0 "[ . 1 . 2]" 3
16 1 30 SER QB 1 32 PHE H 3.500 . 4.200 2.742 2.372 3.750 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 27
_Distance_constraint_stats_list.Viol_count 217
_Distance_constraint_stats_list.Viol_total 340.589
_Distance_constraint_stats_list.Viol_max 0.297
_Distance_constraint_stats_list.Viol_rms 0.0575
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0315
_Distance_constraint_stats_list.Viol_average_violations_only 0.0785
_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 9 ARG 4.885 0.297 6 0 "[ . 1 . 2]"
1 18 CYS 0.323 0.066 3 0 "[ . 1 . 2]"
1 19 MET 4.153 0.245 10 0 "[ . 1 . 2]"
1 20 GLU 8.448 0.288 12 0 "[ . 1 . 2]"
1 21 CYS 8.342 0.297 6 0 "[ . 1 . 2]"
1 23 VAL 6.058 0.288 12 0 "[ . 1 . 2]"
1 24 CYS 0.038 0.015 2 0 "[ . 1 . 2]"
1 32 PHE 0.185 0.041 19 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 18 CYS QB 1 19 MET H 3.000 . 3.400 3.309 2.926 3.466 0.066 3 0 "[ . 1 . 2]" 4
2 1 19 MET H 1 19 MET QB 3.000 . 3.400 2.999 2.334 3.372 . 0 0 "[ . 1 . 2]" 4
3 1 19 MET H 1 19 MET QG 3.000 . 3.400 2.603 1.853 3.570 0.170 18 0 "[ . 1 . 2]" 4
4 1 19 MET HA 1 20 GLU H 2.400 . 2.800 2.704 2.350 2.879 0.079 8 0 "[ . 1 . 2]" 4
5 1 19 MET QG 1 20 GLU H 3.000 . 3.400 3.060 1.938 3.645 0.245 10 0 "[ . 1 . 2]" 4
6 1 19 MET QB 1 20 GLU H 3.500 . 4.200 2.251 1.729 3.272 0.071 10 0 "[ . 1 . 2]" 4
7 1 19 MET H 1 20 GLU H 3.000 . 5.400 4.313 4.181 4.465 . 0 0 "[ . 1 . 2]" 4
8 1 20 GLU H 1 20 GLU QB 2.400 . 2.800 2.626 2.435 2.880 0.080 10 0 "[ . 1 . 2]" 4
9 1 20 GLU H 1 20 GLU QG 2.400 . 2.800 2.304 1.946 2.852 0.052 13 0 "[ . 1 . 2]" 4
10 1 20 GLU H 1 20 GLU HA 3.000 . 3.400 2.893 2.737 2.944 . 0 0 "[ . 1 . 2]" 4
11 1 20 GLU H 1 21 CYS H 3.500 . 4.500 4.497 4.362 4.587 0.087 4 0 "[ . 1 . 2]" 4
12 1 21 CYS HA 1 23 VAL H 3.000 . 3.400 3.491 3.466 3.526 0.126 13 0 "[ . 1 . 2]" 4
13 1 9 ARG HA 1 21 CYS H 2.400 . 3.200 1.771 1.692 2.239 0.108 16 0 "[ . 1 . 2]" 4
14 1 9 ARG QG 1 21 CYS H 3.000 . 4.200 4.391 4.267 4.497 0.297 6 0 "[ . 1 . 2]" 4
15 1 20 GLU HA 1 21 CYS H 2.400 . 2.800 2.273 2.133 2.398 . 0 0 "[ . 1 . 2]" 4
16 1 20 GLU QB 1 21 CYS H 3.000 . 3.400 2.627 2.071 3.403 0.003 13 0 "[ . 1 . 2]" 4
17 1 20 GLU QG 1 21 CYS H 3.000 . 3.400 3.456 3.405 3.515 0.115 5 0 "[ . 1 . 2]" 4
18 1 21 CYS H 1 21 CYS QB 2.400 . 2.800 2.273 2.047 2.724 . 0 0 "[ . 1 . 2]" 4
19 1 21 CYS H 1 21 CYS HA 3.000 . 3.400 2.874 2.782 2.924 . 0 0 "[ . 1 . 2]" 4
20 1 23 VAL MG1 1 32 PHE HZ 3.000 . 4.400 3.184 1.886 3.912 . 0 0 "[ . 1 . 2]" 4
21 1 23 VAL MG1 1 32 PHE QD 3.500 . 5.200 4.979 4.220 5.241 0.041 19 0 "[ . 1 . 2]" 4
22 1 23 VAL MG2 1 32 PHE HZ 3.000 . 4.400 3.735 2.638 4.428 0.028 6 0 "[ . 1 . 2]" 4
23 1 20 GLU QB 1 23 VAL H 3.000 . 3.400 3.567 3.487 3.688 0.288 12 0 "[ . 1 . 2]" 4
24 1 20 GLU QG 1 23 VAL H 3.000 . 3.400 1.891 1.757 2.286 0.043 11 0 "[ . 1 . 2]" 4
25 1 23 VAL H 1 23 VAL HA 2.400 . 2.800 2.819 2.746 2.859 0.059 6 0 "[ . 1 . 2]" 4
26 1 23 VAL H 1 23 VAL HB 2.400 . 2.800 2.357 2.171 2.548 . 0 0 "[ . 1 . 2]" 4
27 1 23 VAL H 1 24 CYS H 2.400 . 2.800 2.609 2.444 2.815 0.015 2 0 "[ . 1 . 2]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 61
_Distance_constraint_stats_list.Viol_count 241
_Distance_constraint_stats_list.Viol_total 198.506
_Distance_constraint_stats_list.Viol_max 0.235
_Distance_constraint_stats_list.Viol_rms 0.0230
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0081
_Distance_constraint_stats_list.Viol_average_violations_only 0.0412
_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 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.924 0.075 10 0 "[ . 1 . 2]"
1 5 CYS 0.690 0.055 9 0 "[ . 1 . 2]"
1 6 PRO 0.023 0.023 9 0 "[ . 1 . 2]"
1 7 GLU 1.648 0.091 19 0 "[ . 1 . 2]"
1 8 GLY 1.021 0.081 13 0 "[ . 1 . 2]"
1 9 ARG 3.662 0.235 4 0 "[ . 1 . 2]"
1 10 ALA 3.336 0.128 20 0 "[ . 1 . 2]"
1 11 TYR 0.099 0.049 20 0 "[ . 1 . 2]"
1 12 SER 0.755 0.082 7 0 "[ . 1 . 2]"
1 13 GLN 0.209 0.040 6 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.021 0.021 5 0 "[ . 1 . 2]"
1 18 CYS 0.287 0.044 10 0 "[ . 1 . 2]"
1 19 MET 0.011 0.011 8 0 "[ . 1 . 2]"
1 20 GLU 2.179 0.153 10 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PHE 1.557 0.128 20 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 3 GLY QA 1 4 GLU H 3.000 . 3.400 2.387 2.109 2.922 . 0 0 "[ . 1 . 2]" 5
2 1 4 GLU H 1 4 GLU QB 2.400 . 2.800 2.742 2.476 2.875 0.075 10 0 "[ . 1 . 2]" 5
3 1 4 GLU H 1 4 GLU HA 3.000 . 3.400 2.773 2.270 2.947 . 0 0 "[ . 1 . 2]" 5
4 1 4 GLU H 1 4 GLU QG 3.000 . 3.400 2.907 2.013 3.422 0.022 10 0 "[ . 1 . 2]" 5
5 1 5 CYS HA 1 6 PRO QD 2.400 . 2.800 2.020 1.881 2.605 . 0 0 "[ . 1 . 2]" 5
6 1 4 GLU HA 1 5 CYS H 2.400 . 2.800 2.784 2.662 2.836 0.036 16 0 "[ . 1 . 2]" 5
7 1 4 GLU H 1 5 CYS H 2.400 . 2.800 2.785 2.621 2.841 0.041 10 0 "[ . 1 . 2]" 5
8 1 5 CYS H 1 5 CYS QB 3.000 . 3.400 2.733 2.093 3.406 0.006 12 0 "[ . 1 . 2]" 5
9 1 6 PRO HA 1 6 PRO QD 3.500 . 4.200 3.396 3.262 3.526 . 0 0 "[ . 1 . 2]" 5
10 1 6 PRO HA 1 7 GLU H 2.400 . 2.800 2.658 2.157 2.823 0.023 9 0 "[ . 1 . 2]" 5
11 1 7 GLU H 1 7 GLU HA 2.400 . 2.800 2.746 2.259 2.853 0.053 4 0 "[ . 1 . 2]" 5
12 1 7 GLU H 1 7 GLU QB 2.400 . 2.800 2.351 2.041 2.850 0.050 18 0 "[ . 1 . 2]" 5
13 1 7 GLU H 1 8 GLY H 3.500 . 4.500 4.505 3.867 4.581 0.081 13 0 "[ . 1 . 2]" 5
14 1 7 GLU HA 1 8 GLY H 2.400 . 2.800 2.528 2.102 2.730 . 0 0 "[ . 1 . 2]" 5
15 1 8 GLY H 1 9 ARG H . . 2.800 2.769 2.398 2.816 0.016 1 0 "[ . 1 . 2]" 5
16 1 9 ARG HA 1 20 GLU HA 3.000 . 3.400 2.121 1.771 2.313 0.029 12 0 "[ . 1 . 2]" 5
17 1 9 ARG HA 1 20 GLU QG 3.000 . 4.400 4.478 4.346 4.553 0.153 10 0 "[ . 1 . 2]" 5
18 1 9 ARG HA 1 20 GLU QB 3.500 . 4.200 3.488 3.263 3.645 . 0 0 "[ . 1 . 2]" 5
19 1 9 ARG HA 1 21 CYS QB 3.500 . 4.200 2.579 2.077 3.723 . 0 0 "[ . 1 . 2]" 5
20 1 7 GLU HA 1 9 ARG H 3.000 . 3.400 3.301 3.030 3.491 0.091 19 0 "[ . 1 . 2]" 5
21 1 8 GLY QA 1 9 ARG H 3.500 . 4.200 2.784 2.664 2.935 . 0 0 "[ . 1 . 2]" 5
22 1 9 ARG H 1 9 ARG QB 2.400 . 2.800 2.757 2.283 3.035 0.235 4 0 "[ . 1 . 2]" 5
23 1 9 ARG H 1 9 ARG QD 3.000 . 4.400 4.036 2.506 4.499 0.099 19 0 "[ . 1 . 2]" 5
24 1 9 ARG H 1 9 ARG QG 3.000 . 4.400 3.155 2.263 4.006 . 0 0 "[ . 1 . 2]" 5
25 1 9 ARG H 1 10 ALA H 3.500 . 4.500 4.385 4.314 4.489 . 0 0 "[ . 1 . 2]" 5
26 1 10 ALA MB 1 32 PHE QD 3.000 . 4.400 2.355 1.781 2.818 0.019 20 0 "[ . 1 . 2]" 5
27 1 10 ALA MB 1 32 PHE QE 3.000 . 4.400 2.812 2.410 3.572 . 0 0 "[ . 1 . 2]" 5
28 1 5 CYS QB 1 10 ALA H 3.000 . 4.400 4.226 3.706 4.455 0.055 9 0 "[ . 1 . 2]" 5
29 1 9 ARG HA 1 10 ALA H 2.400 . 2.800 2.536 2.338 2.687 . 0 0 "[ . 1 . 2]" 5
30 1 10 ALA H 1 10 ALA HA 2.400 . 2.800 2.858 2.757 2.924 0.124 19 0 "[ . 1 . 2]" 5
31 1 10 ALA H 1 10 ALA MB 2.400 . 3.800 2.702 2.342 2.945 . 0 0 "[ . 1 . 2]" 5
32 1 10 ALA H 1 11 TYR H 3.500 . 4.500 4.340 4.190 4.466 . 0 0 "[ . 1 . 2]" 5
33 1 10 ALA H 1 18 CYS QB 3.000 . 5.400 5.096 4.131 5.444 0.044 10 0 "[ . 1 . 2]" 5
34 1 10 ALA H 1 19 MET QG 3.000 . 4.400 3.988 3.573 4.411 0.011 8 0 "[ . 1 . 2]" 5
35 1 10 ALA H 1 20 GLU HA 3.000 . 3.200 3.147 2.862 3.265 0.065 6 0 "[ . 1 . 2]" 5
36 1 10 ALA H 1 32 PHE HZ 3.500 . 4.500 4.560 4.519 4.628 0.128 20 0 "[ . 1 . 2]" 5
37 1 11 TYR HA 1 11 TYR QD 2.400 . 3.800 2.929 2.599 3.197 . 0 0 "[ . 1 . 2]" 5
38 1 11 TYR HA 1 11 TYR QE 3.500 . 5.200 4.735 4.617 4.856 . 0 0 "[ . 1 . 2]" 5
39 1 11 TYR QB 1 11 TYR QD 2.400 . 2.800 2.138 2.136 2.141 . 0 0 "[ . 1 . 2]" 5
40 1 11 TYR QB 1 11 TYR QE 3.000 . 4.400 3.938 3.935 3.940 . 0 0 "[ . 1 . 2]" 5
41 1 11 TYR QE 1 13 GLN H 3.000 . 4.400 4.063 3.574 4.408 0.008 11 0 "[ . 1 . 2]" 5
42 1 11 TYR QE 1 16 GLY H 3.500 . 5.200 4.635 3.723 5.196 . 0 0 "[ . 1 . 2]" 5
43 1 10 ALA HA 1 11 TYR H 2.400 . 2.800 2.511 2.254 2.734 . 0 0 "[ . 1 . 2]" 5
44 1 10 ALA MB 1 11 TYR H 2.400 . 3.800 2.224 1.911 2.735 . 0 0 "[ . 1 . 2]" 5
45 1 11 TYR H 1 11 TYR QB 2.400 . 3.800 2.559 2.388 2.763 . 0 0 "[ . 1 . 2]" 5
46 1 11 TYR H 1 11 TYR HA 3.000 . 3.400 2.932 2.886 2.948 . 0 0 "[ . 1 . 2]" 5
47 1 11 TYR H 1 11 TYR QD 3.000 . 4.400 4.246 4.103 4.416 0.016 7 0 "[ . 1 . 2]" 5
48 1 12 SER HA 1 13 GLN QB 3.000 . 4.400 4.248 4.077 4.440 0.040 6 0 "[ . 1 . 2]" 5
49 1 12 SER HA 1 14 ASP H 3.500 . 4.200 3.498 3.402 3.682 . 0 0 "[ . 1 . 2]" 5
50 1 12 SER HA 1 32 PHE QB 3.000 . 3.400 2.148 1.861 2.392 . 0 0 "[ . 1 . 2]" 5
51 1 12 SER HA 1 32 PHE QD 3.500 . 4.200 4.103 3.753 4.282 0.082 7 0 "[ . 1 . 2]" 5
52 1 12 SER QB 1 15 LEU H 3.500 . 4.200 2.672 2.169 3.533 . 0 0 "[ . 1 . 2]" 5
53 1 12 SER QB 1 17 LYS H 3.000 . 4.400 4.006 3.450 4.421 0.021 5 0 "[ . 1 . 2]" 5
54 1 12 SER QB 1 32 PHE QD 2.400 . 3.800 3.458 1.869 3.827 0.027 14 0 "[ . 1 . 2]" 5
55 1 11 TYR HA 1 12 SER H 2.400 . 2.800 2.160 2.145 2.180 . 0 0 "[ . 1 . 2]" 5
56 1 11 TYR QD 1 12 SER H 3.000 . 4.400 3.630 3.081 3.925 . 0 0 "[ . 1 . 2]" 5
57 1 11 TYR H 1 12 SER H 3.000 . 4.400 4.198 3.976 4.449 0.049 20 0 "[ . 1 . 2]" 5
58 1 12 SER H 1 12 SER QB 2.400 . 3.800 2.741 2.139 3.024 . 0 0 "[ . 1 . 2]" 5
59 1 12 SER H 1 15 LEU QB 3.000 . 5.400 4.527 4.255 5.080 . 0 0 "[ . 1 . 2]" 5
60 1 12 SER H 1 18 CYS HA 3.000 . 3.400 3.217 2.451 3.432 0.032 13 0 "[ . 1 . 2]" 5
61 1 12 SER H 1 19 MET QB 3.000 . 6.400 5.059 4.183 5.637 . 0 0 "[ . 1 . 2]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 36.497
_Distance_constraint_stats_list.Viol_max 0.135
_Distance_constraint_stats_list.Viol_rms 0.0303
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0152
_Distance_constraint_stats_list.Viol_average_violations_only 0.0445
_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 23 VAL 0.373 0.135 4 0 "[ . 1 . 2]"
1 24 CYS 1.419 0.135 4 0 "[ . 1 . 2]"
1 29 LYS 0.015 0.006 14 0 "[ . 1 . 2]"
1 30 SER 0.391 0.093 20 0 "[ . 1 . 2]"
1 32 PHE 0.391 0.093 20 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 23 VAL HB 1 24 CYS H 3.000 . 3.400 3.066 2.504 3.535 0.135 4 0 "[ . 1 . 2]" 6
2 1 24 CYS H 1 24 CYS HA 2.400 . 2.800 2.840 2.713 2.920 0.120 8 0 "[ . 1 . 2]" 6
3 1 24 CYS H 1 24 CYS QB 2.400 . 2.800 2.366 2.058 2.849 0.049 18 0 "[ . 1 . 2]" 6
4 1 29 LYS H 1 29 LYS QB 3.000 . 3.400 2.671 2.101 3.343 . 0 0 "[ . 1 . 2]" 6
5 1 29 LYS H 1 29 LYS QG 3.000 . 3.400 2.676 1.983 3.406 0.006 14 0 "[ . 1 . 2]" 6
6 1 30 SER HA 1 32 PHE QD 3.500 . 4.200 4.192 3.990 4.293 0.093 20 0 "[ . 1 . 2]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 10
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 5.866
_Distance_constraint_stats_list.Viol_max 0.060
_Distance_constraint_stats_list.Viol_rms 0.0064
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0147
_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 28 GLU 0.056 0.021 12 0 "[ . 1 . 2]"
1 29 LYS 0.105 0.035 2 0 "[ . 1 . 2]"
1 30 SER 0.293 0.060 20 0 "[ . 1 . 2]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PHE 0.060 0.060 20 0 "[ . 1 . 2]"
1 33 CYS 0.000 0.000 . 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 30 SER QB 1 32 PHE QE 3.000 . 4.400 2.830 1.935 3.585 . 0 0 "[ . 1 . 2]" 7
2 1 30 SER QB 1 32 PHE QD 3.500 . 5.200 2.159 1.740 3.429 0.060 20 0 "[ . 1 . 2]" 7
3 1 30 SER QB 1 33 CYS H 3.500 . 4.200 2.765 2.074 3.810 . 0 0 "[ . 1 . 2]" 7
4 1 28 GLU QG 1 30 SER H 3.000 . 3.400 3.178 2.647 3.421 0.021 12 0 "[ . 1 . 2]" 7
5 1 29 LYS HA 1 30 SER H 2.400 . 2.800 2.608 2.243 2.835 0.035 2 0 "[ . 1 . 2]" 7
6 1 29 LYS QB 1 30 SER H 3.500 . 4.200 3.911 3.787 4.050 . 0 0 "[ . 1 . 2]" 7
7 1 29 LYS H 1 30 SER H 3.500 . 4.200 3.226 2.200 3.970 . 0 0 "[ . 1 . 2]" 7
8 1 30 SER H 1 30 SER QB 2.400 . 2.800 2.519 2.054 2.837 0.037 18 0 "[ . 1 . 2]" 7
9 1 30 SER H 1 30 SER HA 3.000 . 3.400 2.884 2.781 2.950 . 0 0 "[ . 1 . 2]" 7
10 1 31 ASP HA 1 33 CYS H 3.500 . 4.200 3.987 3.679 4.198 . 0 0 "[ . 1 . 2]" 7
stop_
save_
save_distance_constraint_statistics_8
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 8
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 97.885
_Distance_constraint_stats_list.Viol_max 0.215
_Distance_constraint_stats_list.Viol_rms 0.0565
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0306
_Distance_constraint_stats_list.Viol_average_violations_only 0.1194
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 2.523 0.173 7 0 "[ . 1 . 2]"
1 34 GLN 2.372 0.215 16 0 "[ . 1 . 2]"
1 35 ASN 4.894 0.215 16 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 ALA MB 1 35 ASN H 3.000 . 4.400 2.706 2.506 2.938 . 0 0 "[ . 1 . 2]" 8
2 1 33 CYS HA 1 35 ASN H 3.000 . 3.400 3.526 3.487 3.573 0.173 7 0 "[ . 1 . 2]" 8
3 1 34 GLN H 1 35 ASN H 2.400 . 2.800 2.209 2.152 2.267 . 0 0 "[ . 1 . 2]" 8
4 1 34 GLN HA 1 35 ASN H 3.000 . 3.400 3.363 3.322 3.391 . 0 0 "[ . 1 . 2]" 8
5 1 34 GLN QB 1 35 ASN H 3.000 . 3.400 3.444 3.258 3.615 0.215 16 0 "[ . 1 . 2]" 8
6 1 34 GLN QG 1 35 ASN H 3.000 . 3.400 3.022 2.347 3.482 0.082 14 0 "[ . 1 . 2]" 8
7 1 35 ASN H 1 35 ASN HA 3.000 . 3.400 2.879 2.834 2.932 . 0 0 "[ . 1 . 2]" 8
8 1 35 ASN H 1 35 ASN QB 3.000 . 3.400 2.171 2.073 2.293 . 0 0 "[ . 1 . 2]" 8
stop_
save_
save_distance_constraint_statistics_9
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 9
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 1.695
_Distance_constraint_stats_list.Viol_max 0.023
_Distance_constraint_stats_list.Viol_rms 0.0042
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0141
_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 TYR 0.085 0.023 6 0 "[ . 1 . 2]"
1 13 GLN 0.085 0.023 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 11 TYR QE 1 13 GLN QB 3.000 . 4.400 3.563 2.343 4.129 . 0 0 "[ . 1 . 2]" 9
2 1 11 TYR QD 1 13 GLN QB 3.500 . 5.200 4.146 3.103 4.586 . 0 0 "[ . 1 . 2]" 9
3 1 11 TYR QD 1 13 GLN QG 3.000 . 4.400 3.176 2.191 4.423 0.023 6 0 "[ . 1 . 2]" 9
4 1 11 TYR QE 1 13 GLN QG 3.000 . 4.400 2.712 1.940 4.400 0.000 17 0 "[ . 1 . 2]" 9
stop_
save_
save_distance_constraint_statistics_10
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 10
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 77
_Distance_constraint_stats_list.Viol_total 78.301
_Distance_constraint_stats_list.Viol_max 0.151
_Distance_constraint_stats_list.Viol_rms 0.0298
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0140
_Distance_constraint_stats_list.Viol_average_violations_only 0.0508
_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 PHE 0.172 0.054 7 0 "[ . 1 . 2]"
1 33 CYS 0.936 0.066 18 0 "[ . 1 . 2]"
1 34 GLN 3.520 0.151 19 0 "[ . 1 . 2]"
1 36 CYS 1.838 0.151 19 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 32 PHE H 1 32 PHE HA 3.000 . 3.400 2.924 2.878 2.949 . 0 0 "[ . 1 . 2]" 10
2 1 32 PHE QD 1 33 CYS HA 3.000 . 4.400 3.559 3.255 3.921 . 0 0 "[ . 1 . 2]" 10
3 1 33 CYS HA 1 36 CYS QB 3.000 . 3.400 3.276 2.955 3.466 0.066 18 0 "[ . 1 . 2]" 10
4 1 32 PHE H 1 33 CYS H 2.400 . 3.800 2.210 1.974 2.448 . 0 0 "[ . 1 . 2]" 10
5 1 32 PHE HA 1 33 CYS H 3.000 . 3.400 3.402 3.368 3.454 0.054 7 0 "[ . 1 . 2]" 10
6 1 33 CYS H 1 33 CYS QB 2.400 . 3.400 2.293 2.062 2.622 . 0 0 "[ . 1 . 2]" 10
7 1 33 CYS H 1 33 CYS HA 3.000 . 3.400 2.808 2.791 2.835 . 0 0 "[ . 1 . 2]" 10
8 1 34 GLN HA 1 36 CYS H 3.500 . 4.200 4.281 4.214 4.351 0.151 19 0 "[ . 1 . 2]" 10
9 1 33 CYS HA 1 34 GLN H 3.000 . 3.400 3.263 3.227 3.296 . 0 0 "[ . 1 . 2]" 10
10 1 33 CYS QB 1 34 GLN H 3.000 . 3.400 3.424 3.357 3.463 0.063 4 0 "[ . 1 . 2]" 10
11 1 33 CYS H 1 34 GLN H 3.000 . 3.400 2.746 2.646 2.833 . 0 0 "[ . 1 . 2]" 10
12 1 34 GLN H 1 34 GLN QB 2.400 . 2.800 2.854 2.509 2.910 0.110 15 0 "[ . 1 . 2]" 10
13 1 34 GLN H 1 34 GLN HA 3.000 . 3.400 2.903 2.889 2.914 . 0 0 "[ . 1 . 2]" 10
14 1 34 GLN H 1 34 GLN QG 3.000 . 3.400 1.863 1.800 2.134 0.000 1 0 "[ . 1 . 2]" 10
stop_
save_
save_distance_constraint_statistics_11
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 11
_Distance_constraint_stats_list.Constraint_count 38
_Distance_constraint_stats_list.Viol_count 103
_Distance_constraint_stats_list.Viol_total 158.578
_Distance_constraint_stats_list.Viol_max 0.287
_Distance_constraint_stats_list.Viol_rms 0.0368
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0770
_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 9 ARG 3.573 0.287 19 0 "[ . 1 . 2]"
1 33 CYS 0.048 0.018 15 0 "[ . 1 . 2]"
1 35 ASN 1.646 0.101 4 0 "[ . 1 . 2]"
1 36 CYS 5.267 0.287 19 0 "[ . 1 . 2]"
1 37 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LYS 0.056 0.029 5 0 "[ . 1 . 2]"
1 40 THR 0.056 0.029 5 0 "[ . 1 . 2]"
1 41 GLU 0.029 0.018 15 0 "[ . 1 . 2]"
1 42 GLN 0.466 0.081 11 0 "[ . 1 . 2]"
1 43 PRO 0.369 0.081 11 0 "[ . 1 . 2]"
1 44 ASP 0.146 0.034 15 0 "[ . 1 . 2]"
1 45 PHE 0.516 0.112 2 0 "[ . 1 . 2]"
1 46 PRO 0.371 0.112 2 0 "[ . 1 . 2]"
1 47 TRP 0.725 0.200 17 0 "[ . 1 . 2]"
1 48 ILE 1.573 0.200 17 0 "[ . 1 . 2]"
1 49 TRP 0.121 0.042 8 0 "[ . 1 . 2]"
1 50 VAL 0.049 0.049 16 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 36 CYS HA 1 37 PRO QD 2.400 . 3.800 3.081 1.928 3.544 . 0 0 "[ . 1 . 2]" 11
2 1 9 ARG QG 1 36 CYS H 3.000 . 5.200 5.379 5.287 5.487 0.287 19 0 "[ . 1 . 2]" 11
3 1 33 CYS HA 1 36 CYS H 3.000 . 3.400 3.353 3.186 3.418 0.018 15 0 "[ . 1 . 2]" 11
4 1 35 ASN H 1 36 CYS H 2.400 . 2.800 2.384 2.185 2.536 . 0 0 "[ . 1 . 2]" 11
5 1 35 ASN HA 1 36 CYS H 3.000 . 3.400 3.482 3.465 3.501 0.101 4 0 "[ . 1 . 2]" 11
6 1 35 ASN QB 1 36 CYS H 3.000 . 3.400 2.662 2.481 2.933 . 0 0 "[ . 1 . 2]" 11
7 1 36 CYS H 1 36 CYS QB 2.400 . 2.800 2.244 2.096 2.450 . 0 0 "[ . 1 . 2]" 11
8 1 36 CYS H 1 36 CYS HA 3.000 . 3.400 2.710 2.572 2.830 . 0 0 "[ . 1 . 2]" 11
9 1 39 LYS HA 1 40 THR H 3.000 . 3.400 2.506 2.157 3.429 0.029 5 0 "[ . 1 . 2]" 11
10 1 40 THR H 1 40 THR HA 3.000 . 3.400 2.718 2.274 2.947 . 0 0 "[ . 1 . 2]" 11
11 1 42 GLN HA 1 43 PRO QD 3.000 . 3.400 2.389 1.828 3.481 0.081 11 0 "[ . 1 . 2]" 11
12 1 41 GLU HA 1 42 GLN H 2.400 . 2.800 2.419 2.139 2.818 0.018 15 0 "[ . 1 . 2]" 11
13 1 42 GLN H 1 42 GLN QB 2.400 . 2.800 2.449 2.046 2.849 0.049 6 0 "[ . 1 . 2]" 11
14 1 42 GLN H 1 42 GLN QG 2.400 . 3.800 2.889 2.061 3.661 . 0 0 "[ . 1 . 2]" 11
15 1 42 GLN H 1 42 GLN HA 3.000 . 3.400 2.882 2.783 2.948 . 0 0 "[ . 1 . 2]" 11
16 1 43 PRO HA 1 44 ASP H 2.400 . 2.800 2.421 2.149 2.801 0.001 3 0 "[ . 1 . 2]" 11
17 1 44 ASP H 1 44 ASP QB 2.400 . 3.800 2.867 2.532 3.306 . 0 0 "[ . 1 . 2]" 11
18 1 44 ASP H 1 44 ASP HA 3.000 . 3.400 2.698 2.274 2.944 . 0 0 "[ . 1 . 2]" 11
19 1 45 PHE HA 1 46 PRO QD 3.000 . 3.400 2.396 1.918 3.512 0.112 2 0 "[ . 1 . 2]" 11
20 1 44 ASP HA 1 45 PHE H 2.400 . 2.800 2.720 2.436 2.822 0.022 2 0 "[ . 1 . 2]" 11
21 1 44 ASP H 1 45 PHE H 2.400 . 2.800 2.592 1.996 2.834 0.034 15 0 "[ . 1 . 2]" 11
22 1 44 ASP QB 1 45 PHE H 3.500 . 4.200 3.911 3.845 4.044 . 0 0 "[ . 1 . 2]" 11
23 1 46 PRO HA 1 47 TRP H 2.400 . 2.800 2.385 2.149 2.789 . 0 0 "[ . 1 . 2]" 11
24 1 47 TRP H 1 47 TRP QB 2.400 . 3.800 2.703 2.107 3.416 . 0 0 "[ . 1 . 2]" 11
25 1 47 TRP H 1 47 TRP HA 3.000 . 3.400 2.713 2.272 2.946 . 0 0 "[ . 1 . 2]" 11
26 1 47 TRP HA 1 48 ILE H 2.400 . 2.800 2.354 2.129 2.961 0.161 11 0 "[ . 1 . 2]" 11
27 1 47 TRP QB 1 48 ILE H 3.000 . 3.400 3.040 1.995 3.600 0.200 17 0 "[ . 1 . 2]" 11
28 1 48 ILE H 1 48 ILE HB 2.400 . 2.800 2.638 2.201 2.923 0.123 15 0 "[ . 1 . 2]" 11
29 1 48 ILE H 1 48 ILE HA 3.000 . 3.400 2.864 2.292 2.949 . 0 0 "[ . 1 . 2]" 11
30 1 48 ILE H 1 48 ILE MD 3.000 . 3.400 2.991 1.876 3.556 0.156 15 0 "[ . 1 . 2]" 11
31 1 48 ILE HA 1 49 TRP H 2.400 . 2.800 2.327 2.140 2.759 . 0 0 "[ . 1 . 2]" 11
32 1 48 ILE MD 1 49 TRP H 3.000 . 4.400 3.899 2.673 4.442 0.042 8 0 "[ . 1 . 2]" 11
33 1 49 TRP H 1 49 TRP QB 2.400 . 3.400 2.750 2.174 3.218 . 0 0 "[ . 1 . 2]" 11
34 1 49 TRP H 1 49 TRP HA 3.000 . 3.400 2.668 2.274 2.947 . 0 0 "[ . 1 . 2]" 11
35 1 49 TRP HA 1 50 VAL H 2.400 . 2.800 2.263 2.139 2.499 . 0 0 "[ . 1 . 2]" 11
36 1 50 VAL H 1 50 VAL QG 2.400 . 3.800 2.470 1.958 3.134 . 0 0 "[ . 1 . 2]" 11
37 1 50 VAL H 1 50 VAL HA 3.000 . 3.400 2.782 2.284 2.947 . 0 0 "[ . 1 . 2]" 11
38 1 50 VAL H 1 50 VAL HB 3.000 . 3.400 2.873 2.601 3.449 0.049 16 0 "[ . 1 . 2]" 11
stop_
save_
save_distance_constraint_statistics_12
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 12
_Distance_constraint_stats_list.Constraint_count 30
_Distance_constraint_stats_list.Viol_count 126
_Distance_constraint_stats_list.Viol_total 65.410
_Distance_constraint_stats_list.Viol_max 0.097
_Distance_constraint_stats_list.Viol_rms 0.0143
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0260
_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 ALA 0.088 0.022 7 0 "[ . 1 . 2]"
1 11 TYR 0.087 0.015 19 0 "[ . 1 . 2]"
1 12 SER 0.554 0.046 2 0 "[ . 1 . 2]"
1 13 GLN 0.005 0.005 19 0 "[ . 1 . 2]"
1 14 ASP 0.044 0.010 5 0 "[ . 1 . 2]"
1 15 LEU 2.249 0.097 15 0 "[ . 1 . 2]"
1 16 GLY 0.859 0.055 17 0 "[ . 1 . 2]"
1 17 LYS 0.835 0.046 2 0 "[ . 1 . 2]"
1 18 CYS 0.029 0.015 19 0 "[ . 1 . 2]"
1 19 MET 0.334 0.039 2 0 "[ . 1 . 2]"
1 32 PHE 0.246 0.039 2 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 14 ASP QB 1 15 LEU H 2.400 . 2.800 2.327 2.177 2.541 . 0 0 "[ . 1 . 2]" 12
2 1 14 ASP H 1 15 LEU H 2.400 . 2.800 2.785 2.708 2.810 0.010 5 0 "[ . 1 . 2]" 12
3 1 15 LEU H 1 15 LEU HA 2.400 . 2.800 2.859 2.836 2.897 0.097 15 0 "[ . 1 . 2]" 12
4 1 15 LEU H 1 15 LEU QB 2.400 . 3.800 2.244 2.054 2.648 . 0 0 "[ . 1 . 2]" 12
5 1 15 LEU H 1 15 LEU MD1 3.000 . 4.400 3.412 2.037 4.218 . 0 0 "[ . 1 . 2]" 12
6 1 15 LEU H 1 15 LEU QD 3.000 . 4.400 2.881 1.921 3.718 . 0 0 "[ . 1 . 2]" 12
7 1 13 GLN HA 1 16 GLY H 3.000 . 3.400 3.274 3.078 3.405 0.005 19 0 "[ . 1 . 2]" 12
8 1 15 LEU H 1 16 GLY H 2.400 . 2.800 2.394 2.172 2.502 . 0 0 "[ . 1 . 2]" 12
9 1 15 LEU HA 1 16 GLY H 3.000 . 3.400 3.443 3.425 3.455 0.055 17 0 "[ . 1 . 2]" 12
10 1 16 GLY H 1 17 LYS H 2.400 . 2.800 2.633 2.529 2.706 . 0 0 "[ . 1 . 2]" 12
11 1 11 TYR QD 1 17 LYS HA 2.400 . 3.800 3.714 3.477 3.814 0.014 11 0 "[ . 1 . 2]" 12
12 1 11 TYR QE 1 17 LYS HA 3.000 . 4.400 2.536 2.047 3.181 . 0 0 "[ . 1 . 2]" 12
13 1 11 TYR QE 1 17 LYS QB 3.500 . 5.200 4.310 3.841 4.870 . 0 0 "[ . 1 . 2]" 12
14 1 12 SER H 1 17 LYS H 3.000 . 3.400 3.428 3.404 3.446 0.046 2 0 "[ . 1 . 2]" 12
15 1 15 LEU QB 1 17 LYS H 3.000 . 3.400 3.404 3.319 3.421 0.021 20 0 "[ . 1 . 2]" 12
16 1 17 LYS H 1 17 LYS QG 2.400 . 2.800 2.616 2.369 2.820 0.020 16 0 "[ . 1 . 2]" 12
17 1 17 LYS H 1 17 LYS QB 3.000 . 3.400 3.282 2.895 3.403 0.003 4 0 "[ . 1 . 2]" 12
18 1 11 TYR HA 1 18 CYS HA 2.000 . 2.300 2.018 1.785 2.313 0.015 19 0 "[ . 1 . 2]" 12
19 1 11 TYR QD 1 18 CYS HA 3.000 . 4.400 2.581 2.018 3.649 . 0 0 "[ . 1 . 2]" 12
20 1 17 LYS HA 1 18 CYS H 2.400 . 2.800 2.374 2.257 2.687 . 0 0 "[ . 1 . 2]" 12
21 1 17 LYS QB 1 18 CYS H 3.000 . 3.400 2.509 1.965 2.821 . 0 0 "[ . 1 . 2]" 12
22 1 18 CYS H 1 18 CYS QB 3.000 . 3.400 2.427 2.062 3.220 . 0 0 "[ . 1 . 2]" 12
23 1 19 MET QB 1 32 PHE QD 3.000 . 4.400 3.867 3.294 4.401 0.001 20 0 "[ . 1 . 2]" 12
24 1 19 MET QB 1 32 PHE QE 3.000 . 4.400 2.419 2.065 3.188 . 0 0 "[ . 1 . 2]" 12
25 1 19 MET QB 1 32 PHE HZ 3.000 . 3.400 3.261 2.462 3.439 0.039 2 0 "[ . 1 . 2]" 12
26 1 19 MET QG 1 32 PHE QD 3.000 . 4.400 2.875 1.992 4.202 . 0 0 "[ . 1 . 2]" 12
27 1 19 MET QG 1 32 PHE QE 3.000 . 4.400 2.111 1.899 2.695 . 0 0 "[ . 1 . 2]" 12
28 1 19 MET QG 1 32 PHE HZ 3.500 . 4.200 2.818 1.761 3.921 0.039 4 0 "[ . 1 . 2]" 12
29 1 10 ALA H 1 19 MET H 3.000 . 3.400 3.292 3.089 3.422 0.022 7 0 "[ . 1 . 2]" 12
30 1 11 TYR HA 1 19 MET H 3.000 . 3.400 2.991 2.722 3.394 . 0 0 "[ . 1 . 2]" 12
stop_
save_
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