NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
592873 |
2n2m   |
25281 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n2m
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 30
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 19.561
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0192
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0065
_Distance_constraint_stats_list.Viol_average_violations_only 0.0425
_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 85 VAL 0.070 0.053 1 0 "[ . 1]"
1 86 SER 0.000 0.000 . 0 "[ . 1]"
1 87 LEU 0.000 0.000 . 0 "[ . 1]"
1 88 TYR 0.257 0.061 5 0 "[ . 1]"
1 89 GLY 0.000 0.000 . 0 "[ . 1]"
1 90 LEU 0.207 0.072 7 0 "[ . 1]"
1 91 LEU 0.000 0.000 . 0 "[ . 1]"
1 92 GLY 0.637 0.131 1 0 "[ . 1]"
1 93 ALA 0.000 0.000 . 0 "[ . 1]"
1 94 GLY 0.000 0.000 . 0 "[ . 1]"
1 95 HIS 0.000 0.000 . 0 "[ . 1]"
1 96 GLY 0.000 0.000 . 0 "[ . 1]"
1 97 LYS 0.000 0.000 . 0 "[ . 1]"
1 98 ALA 0.052 0.026 10 0 "[ . 1]"
1 99 LYS 0.000 0.000 . 0 "[ . 1]"
1 100 PHE 0.707 0.136 3 0 "[ . 1]"
1 104 PHE 0.027 0.011 2 0 "[ . 1]"
1 106 GLN 0.027 0.011 2 0 "[ . 1]"
1 108 GLU 0.008 0.008 10 0 "[ . 1]"
1 109 SER 0.622 0.136 3 0 "[ . 1]"
1 110 ARG 0.129 0.077 10 0 "[ . 1]"
1 112 LYS 0.000 0.000 . 0 "[ . 1]"
1 113 THR 0.000 0.000 . 0 "[ . 1]"
1 114 SER 0.000 0.000 . 0 "[ . 1]"
1 115 LEU 0.000 0.000 . 0 "[ . 1]"
1 116 ALA 0.528 0.131 1 0 "[ . 1]"
1 117 TYR 0.000 0.000 . 0 "[ . 1]"
1 118 GLY 0.317 0.072 7 0 "[ . 1]"
1 119 ALA 0.000 0.000 . 0 "[ . 1]"
1 120 GLY 0.257 0.061 5 0 "[ . 1]"
1 121 LEU 0.000 0.000 . 0 "[ . 1]"
1 122 GLN 0.000 0.000 . 0 "[ . 1]"
1 124 ASN 0.070 0.053 1 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 85 VAL H 1 124 ASN H 4.000 . 5.800 5.668 5.398 5.853 0.053 1 0 "[ . 1]" 1
2 1 86 SER H 1 122 GLN H 2.500 . 3.600 3.115 2.861 3.301 . 0 0 "[ . 1]" 1
3 1 87 LEU H 1 122 GLN H 4.000 . 5.800 5.424 5.221 5.499 . 0 0 "[ . 1]" 1
4 1 88 TYR H 1 122 GLN H 4.000 . 5.800 5.042 4.752 5.290 . 0 0 "[ . 1]" 1
5 1 88 TYR H 1 121 LEU H 4.000 . 5.800 5.282 4.744 5.688 . 0 0 "[ . 1]" 1
6 1 88 TYR H 1 120 GLY H 2.500 . 3.600 3.618 3.525 3.661 0.061 5 0 "[ . 1]" 1
7 1 89 GLY H 1 120 GLY H 4.000 . 5.800 5.117 5.023 5.202 . 0 0 "[ . 1]" 1
8 1 90 LEU H 1 120 GLY H 4.000 . 5.800 4.564 4.236 4.793 . 0 0 "[ . 1]" 1
9 1 90 LEU H 1 119 ALA H 4.000 . 5.800 4.563 4.352 4.866 . 0 0 "[ . 1]" 1
10 1 90 LEU H 1 118 GLY H 2.500 . 3.600 3.500 3.240 3.672 0.072 7 0 "[ . 1]" 1
11 1 91 LEU H 1 118 GLY H 4.000 . 5.800 5.384 5.142 5.558 . 0 0 "[ . 1]" 1
12 1 92 GLY H 1 118 GLY H 4.000 . 5.800 5.733 5.338 5.838 0.038 6 0 "[ . 1]" 1
13 1 92 GLY H 1 117 TYR H 4.000 . 5.800 5.263 5.061 5.473 . 0 0 "[ . 1]" 1
14 1 92 GLY H 1 116 ALA H 2.500 . 3.600 3.643 3.504 3.731 0.131 1 0 "[ . 1]" 1
15 1 93 ALA H 1 116 ALA H 4.000 . 5.800 4.395 4.061 4.712 . 0 0 "[ . 1]" 1
16 1 94 GLY H 1 116 ALA H 4.000 . 5.800 3.910 3.697 4.105 . 0 0 "[ . 1]" 1
17 1 94 GLY H 1 115 LEU H 4.000 . 5.800 4.633 4.153 5.081 . 0 0 "[ . 1]" 1
18 1 94 GLY H 1 114 SER H 2.500 . 3.600 3.303 2.805 3.555 . 0 0 "[ . 1]" 1
19 1 95 HIS H 1 114 SER H 4.000 . 5.800 5.312 5.102 5.798 . 0 0 "[ . 1]" 1
20 1 96 GLY H 1 113 THR H 4.000 . 5.800 5.154 4.741 5.461 . 0 0 "[ . 1]" 1
21 1 96 GLY H 1 112 LYS H 2.500 . 3.600 2.794 2.100 3.545 . 0 0 "[ . 1]" 1
22 1 97 LYS H 1 112 LYS H 4.000 . 5.800 5.196 4.754 5.403 . 0 0 "[ . 1]" 1
23 1 98 ALA H 1 110 ARG H 2.500 . 3.600 3.351 2.832 3.626 0.026 10 0 "[ . 1]" 1
24 1 99 LYS H 1 110 ARG H 4.000 . 5.800 5.183 4.777 5.566 . 0 0 "[ . 1]" 1
25 1 100 PHE H 1 110 ARG H 4.000 . 5.800 5.242 4.406 5.877 0.077 10 0 "[ . 1]" 1
26 1 100 PHE H 1 109 SER H 4.000 . 5.800 5.862 5.824 5.936 0.136 3 0 "[ . 1]" 1
27 1 100 PHE H 1 108 GLU H 4.000 . 5.800 5.108 4.554 5.808 0.008 10 0 "[ . 1]" 1
28 1 88 TYR QD 1 120 GLY H 4.000 . 5.800 4.017 3.404 5.342 . 0 0 "[ . 1]" 1
29 1 100 PHE QD 1 108 GLU H 4.000 . 5.800 5.446 4.768 5.799 . 0 0 "[ . 1]" 1
30 1 104 PHE QD 1 106 GLN H 4.000 . 5.800 3.190 1.789 4.759 0.011 2 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 19
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 14.563
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0268
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.0728
_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 27 ARG 0.886 0.150 10 0 "[ . 1]"
1 28 GLY 0.000 0.000 . 0 "[ . 1]"
1 29 PHE 0.000 0.000 . 0 "[ . 1]"
1 30 ASN 0.000 0.000 . 0 "[ . 1]"
1 31 LEU 0.010 0.010 1 0 "[ . 1]"
1 32 LYS 0.000 0.000 . 0 "[ . 1]"
1 33 TYR 0.000 0.000 . 0 "[ . 1]"
1 34 ARG 0.000 0.000 . 0 "[ . 1]"
1 35 TYR 0.560 0.156 6 0 "[ . 1]"
1 43 VAL 0.560 0.156 6 0 "[ . 1]"
1 44 ILE 0.000 0.000 . 0 "[ . 1]"
1 45 GLY 0.000 0.000 . 0 "[ . 1]"
1 46 SER 0.000 0.000 . 0 "[ . 1]"
1 47 PHE 0.010 0.010 1 0 "[ . 1]"
1 48 ALA 0.000 0.000 . 0 "[ . 1]"
1 49 GLN 0.000 0.000 . 0 "[ . 1]"
1 51 ARG 0.886 0.150 10 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 27 ARG H 1 51 ARG H 2.500 . 3.600 3.689 3.623 3.750 0.150 10 0 "[ . 1]" 2
2 1 28 GLY H 1 51 ARG H 4.000 . 5.800 5.261 5.073 5.457 . 0 0 "[ . 1]" 2
3 1 29 PHE H 1 49 GLN H 2.500 . 3.600 3.052 2.720 3.317 . 0 0 "[ . 1]" 2
4 1 30 ASN H 1 49 GLN H 4.000 . 5.800 5.475 5.337 5.550 . 0 0 "[ . 1]" 2
5 1 31 LEU H 1 49 GLN H 4.000 . 5.800 5.521 5.318 5.785 . 0 0 "[ . 1]" 2
6 1 31 LEU H 1 48 ALA H 4.000 . 5.800 5.224 4.906 5.466 . 0 0 "[ . 1]" 2
7 1 31 LEU H 1 47 PHE H 2.500 . 3.600 3.242 3.048 3.610 0.010 1 0 "[ . 1]" 2
8 1 32 LYS H 1 47 PHE H 4.000 . 5.800 5.179 4.844 5.426 . 0 0 "[ . 1]" 2
9 1 33 TYR H 1 47 PHE H 4.000 . 5.800 5.379 4.975 5.766 . 0 0 "[ . 1]" 2
10 1 33 TYR H 1 46 SER H 4.000 . 5.800 5.334 4.970 5.504 . 0 0 "[ . 1]" 2
11 1 33 TYR H 1 45 GLY H 2.500 . 3.600 3.209 2.881 3.467 . 0 0 "[ . 1]" 2
12 1 34 ARG H 1 45 GLY H 4.000 . 5.800 5.371 4.996 5.522 . 0 0 "[ . 1]" 2
13 1 35 TYR H 1 45 GLY H 4.000 . 5.800 5.055 4.713 5.396 . 0 0 "[ . 1]" 2
14 1 35 TYR H 1 44 ILE H 4.000 . 5.800 5.257 5.115 5.467 . 0 0 "[ . 1]" 2
15 1 35 TYR H 1 43 VAL H 2.500 . 3.600 3.651 3.551 3.756 0.156 6 0 "[ . 1]" 2
16 1 29 PHE QD 1 49 GLN H 4.000 . 5.800 5.241 4.322 5.676 . 0 0 "[ . 1]" 2
17 1 31 LEU H 1 47 PHE QD 4.000 . 5.800 4.661 4.415 5.021 . 0 0 "[ . 1]" 2
18 1 33 TYR QD 1 45 GLY H 4.000 . 5.800 4.773 4.002 5.281 . 0 0 "[ . 1]" 2
19 1 35 TYR QD 1 43 VAL H 4.000 . 5.800 5.022 4.156 5.599 . 0 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 22
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 49.878
_Distance_constraint_stats_list.Viol_max 0.365
_Distance_constraint_stats_list.Viol_rms 0.0646
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0227
_Distance_constraint_stats_list.Viol_average_violations_only 0.0924
_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 69 LYS 0.277 0.066 6 0 "[ . 1]"
1 70 TYR 0.000 0.000 . 0 "[ . 1]"
1 71 TYR 0.086 0.031 7 0 "[ . 1]"
1 72 SER 0.000 0.000 . 0 "[ . 1]"
1 73 VAL 0.069 0.042 8 0 "[ . 1]"
1 74 THR 0.000 0.000 . 0 "[ . 1]"
1 75 ALA 0.597 0.109 2 0 "[ . 1]"
1 76 GLY 0.000 0.000 . 0 "[ . 1]"
1 78 VAL 0.827 0.131 10 0 "[ . 1]"
1 79 PHE 0.292 0.067 8 0 "[ . 1]"
1 80 ARG 0.000 0.000 . 0 "[ . 1]"
1 81 ILE 2.839 0.365 9 0 "[ . 1]"
1 82 ASN 0.000 0.000 . 0 "[ . 1]"
1 85 VAL 2.839 0.365 9 0 "[ . 1]"
1 87 LEU 0.225 0.061 7 0 "[ . 1]"
1 88 TYR 0.000 0.000 . 0 "[ . 1]"
1 89 GLY 0.894 0.131 10 0 "[ . 1]"
1 91 LEU 0.000 0.000 . 0 "[ . 1]"
1 92 GLY 0.000 0.000 . 0 "[ . 1]"
1 93 ALA 0.666 0.109 2 0 "[ . 1]"
1 94 GLY 0.000 0.000 . 0 "[ . 1]"
1 95 HIS 0.086 0.031 7 0 "[ . 1]"
1 97 LYS 0.277 0.066 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 69 LYS H 1 97 LYS H 2.500 . 3.600 3.628 3.607 3.666 0.066 6 0 "[ . 1]" 3
2 1 70 TYR H 1 97 LYS H 4.000 . 5.800 5.002 4.828 5.219 . 0 0 "[ . 1]" 3
3 1 71 TYR H 1 97 LYS H 4.000 . 5.800 4.558 4.262 5.302 . 0 0 "[ . 1]" 3
4 1 71 TYR H 1 95 HIS H 2.500 . 3.600 3.579 3.440 3.631 0.031 7 0 "[ . 1]" 3
5 1 72 SER H 1 95 HIS H 4.000 . 5.800 4.720 4.477 5.068 . 0 0 "[ . 1]" 3
6 1 73 VAL H 1 94 GLY H 4.000 . 5.800 5.402 5.304 5.469 . 0 0 "[ . 1]" 3
7 1 73 VAL H 1 93 ALA H 2.500 . 3.600 3.569 3.507 3.642 0.042 8 0 "[ . 1]" 3
8 1 74 THR H 1 93 ALA H 4.000 . 5.800 5.549 5.374 5.624 . 0 0 "[ . 1]" 3
9 1 75 ALA H 1 93 ALA H 4.000 . 5.800 5.851 5.712 5.909 0.109 2 0 "[ . 1]" 3
10 1 75 ALA H 1 92 GLY H 4.000 . 5.800 4.929 4.810 5.143 . 0 0 "[ . 1]" 3
11 1 75 ALA H 1 91 LEU H 2.500 . 3.600 2.704 2.411 3.485 . 0 0 "[ . 1]" 3
12 1 76 GLY H 1 91 LEU H 4.000 . 5.800 4.770 4.375 5.219 . 0 0 "[ . 1]" 3
13 1 78 VAL H 1 89 GLY H 4.000 . 5.800 5.883 5.810 5.931 0.131 10 0 "[ . 1]" 3
14 1 79 PHE H 1 89 GLY H 4.000 . 5.800 5.545 5.115 5.867 0.067 8 0 "[ . 1]" 3
15 1 79 PHE H 1 88 TYR H 4.000 . 5.800 5.146 4.706 5.503 . 0 0 "[ . 1]" 3
16 1 79 PHE H 1 87 LEU H 2.500 . 3.600 3.491 3.034 3.661 0.061 7 0 "[ . 1]" 3
17 1 80 ARG H 1 87 LEU H 4.000 . 5.800 5.159 4.854 5.440 . 0 0 "[ . 1]" 3
18 1 81 ILE H 1 87 LEU H 4.000 . 5.800 4.006 3.685 4.412 . 0 0 "[ . 1]" 3
19 1 81 ILE H 1 85 VAL H 2.500 . 3.600 3.884 3.750 3.965 0.365 9 0 "[ . 1]" 3
20 1 82 ASN H 1 85 VAL H 4.000 . 5.800 2.713 2.576 2.872 . 0 0 "[ . 1]" 3
21 1 71 TYR QD 1 95 HIS H 4.000 . 5.800 4.762 4.217 5.622 . 0 0 "[ . 1]" 3
22 1 79 PHE QD 1 87 LEU H 4.000 . 5.800 4.483 3.434 5.291 . 0 0 "[ . 1]" 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 15
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 21.850
_Distance_constraint_stats_list.Viol_max 0.251
_Distance_constraint_stats_list.Viol_rms 0.0390
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0146
_Distance_constraint_stats_list.Viol_average_violations_only 0.0607
_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
1 129 PHE 0.127 0.065 6 0 "[ . 1]"
1 130 VAL 0.036 0.019 9 0 "[ . 1]"
1 131 ILE 0.000 0.000 . 0 "[ . 1]"
1 132 ASP 0.584 0.092 8 0 "[ . 1]"
1 134 SER 0.222 0.050 9 0 "[ . 1]"
1 135 TYR 0.000 0.000 . 0 "[ . 1]"
1 136 GLU 0.123 0.090 2 0 "[ . 1]"
1 137 TYR 0.000 0.000 . 0 "[ . 1]"
1 138 SER 1.094 0.251 7 0 "[ . 1]"
1 140 LEU 0.000 0.000 . 0 "[ . 1]"
1 143 VAL 0.000 0.000 . 0 "[ . 1]"
1 145 VAL 1.094 0.251 7 0 "[ . 1]"
1 147 THR 0.123 0.090 2 0 "[ . 1]"
1 149 MET 0.222 0.050 9 0 "[ . 1]"
1 150 LEU 0.000 0.000 . 0 "[ . 1]"
1 151 GLY 0.584 0.092 8 0 "[ . 1]"
1 152 ALA 0.000 0.000 . 0 "[ . 1]"
1 153 GLY 0.002 0.002 10 0 "[ . 1]"
1 154 TYR 0.000 0.000 . 0 "[ . 1]"
1 155 ARG 0.160 0.065 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 1 129 PHE H 1 155 ARG H 4.000 . 5.800 5.656 5.039 5.865 0.065 6 0 "[ . 1]" 4
2 1 130 VAL H 1 155 ARG H 4.000 . 5.800 5.473 4.796 5.819 0.019 9 0 "[ . 1]" 4
3 1 130 VAL H 1 154 TYR H 4.000 . 5.800 5.348 4.968 5.573 . 0 0 "[ . 1]" 4
4 1 130 VAL H 1 153 GLY H 2.500 . 3.600 3.286 2.925 3.602 0.002 10 0 "[ . 1]" 4
5 1 131 ILE H 1 153 GLY H 4.000 . 5.800 5.014 4.630 5.386 . 0 0 "[ . 1]" 4
6 1 132 ASP H 1 153 GLY H 4.000 . 5.800 4.678 3.802 5.269 . 0 0 "[ . 1]" 4
7 1 132 ASP H 1 152 ALA H 4.000 . 5.800 4.861 4.425 5.178 . 0 0 "[ . 1]" 4
8 1 132 ASP H 1 151 GLY H 2.500 . 3.600 3.646 3.477 3.692 0.092 8 0 "[ . 1]" 4
9 1 134 SER H 1 150 LEU H 4.000 . 5.800 5.240 4.996 5.500 . 0 0 "[ . 1]" 4
10 1 134 SER H 1 149 MET H 2.500 . 3.600 3.598 3.440 3.650 0.050 9 0 "[ . 1]" 4
11 1 135 TYR H 1 149 MET H 4.000 . 5.800 5.097 4.548 5.519 . 0 0 "[ . 1]" 4
12 1 136 GLU H 1 147 THR H 2.500 . 3.600 3.440 3.078 3.690 0.090 2 0 "[ . 1]" 4
13 1 137 TYR H 1 147 THR H 4.000 . 5.800 4.771 4.577 5.095 . 0 0 "[ . 1]" 4
14 1 138 SER H 1 145 VAL H 2.500 . 3.600 3.683 3.337 3.851 0.251 7 0 "[ . 1]" 4
15 1 140 LEU H 1 143 VAL H 4.000 . 5.800 4.471 4.014 4.674 . 0 0 "[ . 1]" 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 14
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 52.886
_Distance_constraint_stats_list.Viol_max 0.371
_Distance_constraint_stats_list.Viol_rms 0.0725
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0378
_Distance_constraint_stats_list.Viol_average_violations_only 0.1150
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 SER 0.000 0.000 . 0 "[ . 1]"
1 7 SER 0.170 0.068 5 0 "[ . 1]"
1 9 GLY 0.181 0.053 9 0 "[ . 1]"
1 10 TYR 0.000 0.000 . 0 "[ . 1]"
1 11 ALA 1.025 0.147 3 0 "[ . 1]"
1 13 SER 1.845 0.214 2 0 "[ . 1]"
1 15 VAL 2.067 0.371 9 0 "[ . 1]"
1 24 LYS 2.067 0.371 9 0 "[ . 1]"
1 27 ARG 1.490 0.214 2 0 "[ . 1]"
1 28 GLY 1.380 0.147 3 0 "[ . 1]"
1 29 PHE 0.000 0.000 . 0 "[ . 1]"
1 30 ASN 0.181 0.053 9 0 "[ . 1]"
1 31 LEU 0.000 0.000 . 0 "[ . 1]"
1 32 LYS 0.170 0.068 5 0 "[ . 1]"
1 33 TYR 0.000 0.000 . 0 "[ . 1]"
1 34 ARG 0.000 0.000 . 0 "[ . 1]"
1 35 TYR 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 5 SER H 1 35 TYR H 4.000 . 5.800 5.404 5.186 5.602 . 0 0 "[ . 1]" 5
2 1 5 SER H 1 34 ARG H 2.500 . 3.600 2.961 2.399 3.485 . 0 0 "[ . 1]" 5
3 1 7 SER H 1 33 TYR H 4.000 . 5.800 5.378 5.168 5.549 . 0 0 "[ . 1]" 5
4 1 7 SER H 1 32 LYS H 2.500 . 3.600 3.493 2.900 3.668 0.068 5 0 "[ . 1]" 5
5 1 9 GLY H 1 32 LYS H 4.000 . 5.800 5.167 4.545 5.684 . 0 0 "[ . 1]" 5
6 1 9 GLY H 1 31 LEU H 4.000 . 5.800 5.402 5.102 5.500 . 0 0 "[ . 1]" 5
7 1 9 GLY H 1 30 ASN H 2.500 . 3.600 3.519 3.286 3.653 0.053 9 0 "[ . 1]" 5
8 1 10 TYR H 1 30 ASN H 4.000 . 5.800 4.945 4.447 5.345 . 0 0 "[ . 1]" 5
9 1 11 ALA H 1 30 ASN H 4.000 . 5.800 3.861 3.438 4.068 . 0 0 "[ . 1]" 5
10 1 11 ALA H 1 29 PHE H 4.000 . 5.800 4.548 4.249 4.798 . 0 0 "[ . 1]" 5
11 1 11 ALA H 1 28 GLY H 2.500 . 3.600 3.703 3.647 3.747 0.147 3 0 "[ . 1]" 5
12 1 13 SER H 1 28 GLY H 4.000 . 5.800 5.728 5.291 5.910 0.110 7 0 "[ . 1]" 5
13 1 13 SER H 1 27 ARG H 4.000 . 5.800 5.949 5.838 6.014 0.214 2 0 "[ . 1]" 5
14 1 15 VAL H 1 24 LYS H 4.000 . 5.800 6.005 5.781 6.171 0.371 9 0 "[ . 1]" 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 15
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 13.898
_Distance_constraint_stats_list.Viol_max 0.188
_Distance_constraint_stats_list.Viol_rms 0.0286
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0093
_Distance_constraint_stats_list.Viol_average_violations_only 0.0695
_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 41 TRP 0.498 0.130 6 0 "[ . 1]"
1 42 GLY 0.000 0.000 . 0 "[ . 1]"
1 43 VAL 0.000 0.000 . 0 "[ . 1]"
1 44 ILE 0.000 0.000 . 0 "[ . 1]"
1 45 GLY 0.000 0.000 . 0 "[ . 1]"
1 46 SER 0.025 0.019 8 0 "[ . 1]"
1 48 ALA 0.000 0.000 . 0 "[ . 1]"
1 50 THR 0.000 0.000 . 0 "[ . 1]"
1 51 ARG 0.000 0.000 . 0 "[ . 1]"
1 52 ARG 0.867 0.188 7 0 "[ . 1]"
1 68 PHE 0.867 0.188 7 0 "[ . 1]"
1 70 TYR 0.000 0.000 . 0 "[ . 1]"
1 72 SER 0.000 0.000 . 0 "[ . 1]"
1 73 VAL 0.000 0.000 . 0 "[ . 1]"
1 74 THR 0.019 0.019 8 0 "[ . 1]"
1 76 GLY 0.006 0.006 7 0 "[ . 1]"
1 78 VAL 0.000 0.000 . 0 "[ . 1]"
1 80 ARG 0.498 0.130 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 41 TRP H 1 80 ARG H 4.000 . 5.800 5.828 5.600 5.930 0.130 6 0 "[ . 1]" 6
2 1 42 GLY H 1 78 VAL H 2.500 . 3.600 3.008 2.351 3.428 . 0 0 "[ . 1]" 6
3 1 43 VAL H 1 78 VAL H 4.000 . 5.800 4.959 4.614 5.334 . 0 0 "[ . 1]" 6
4 1 44 ILE H 1 78 VAL H 4.000 . 5.800 4.877 4.659 5.457 . 0 0 "[ . 1]" 6
5 1 44 ILE H 1 76 GLY H 2.500 . 3.600 3.225 2.964 3.452 . 0 0 "[ . 1]" 6
6 1 45 GLY H 1 76 GLY H 4.000 . 5.800 5.483 5.401 5.546 . 0 0 "[ . 1]" 6
7 1 46 SER H 1 76 GLY H 4.000 . 5.800 5.542 5.187 5.806 0.006 7 0 "[ . 1]" 6
8 1 46 SER H 1 74 THR H 2.500 . 3.600 3.318 3.029 3.619 0.019 8 0 "[ . 1]" 6
9 1 48 ALA H 1 74 THR H 4.000 . 5.800 5.346 4.819 5.641 . 0 0 "[ . 1]" 6
10 1 48 ALA H 1 73 VAL H 4.000 . 5.800 5.463 4.934 5.601 . 0 0 "[ . 1]" 6
11 1 48 ALA H 1 72 SER H 2.500 . 3.600 3.288 3.059 3.503 . 0 0 "[ . 1]" 6
12 1 50 THR H 1 70 TYR H 2.500 . 3.600 3.190 2.929 3.378 . 0 0 "[ . 1]" 6
13 1 51 ARG H 1 70 TYR H 4.000 . 5.800 5.329 4.957 5.568 . 0 0 "[ . 1]" 6
14 1 52 ARG H 1 68 PHE H 2.500 . 3.600 3.687 3.639 3.788 0.188 7 0 "[ . 1]" 6
15 1 50 THR H 1 70 TYR QD 4.000 . 5.800 3.496 2.427 4.351 . 0 0 "[ . 1]" 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 18
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 16.147
_Distance_constraint_stats_list.Viol_max 0.179
_Distance_constraint_stats_list.Viol_rms 0.0296
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0702
_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
1 115 LEU 0.924 0.179 4 0 "[ . 1]"
1 117 TYR 0.000 0.000 . 0 "[ . 1]"
1 119 ALA 0.000 0.000 . 0 "[ . 1]"
1 120 GLY 0.000 0.000 . 0 "[ . 1]"
1 121 LEU 0.198 0.060 1 0 "[ . 1]"
1 122 GLN 0.000 0.000 . 0 "[ . 1]"
1 123 PHE 0.493 0.174 8 0 "[ . 1]"
1 124 ASN 0.000 0.000 . 0 "[ . 1]"
1 126 HIS 0.000 0.000 . 0 "[ . 1]"
1 129 PHE 0.000 0.000 . 0 "[ . 1]"
1 131 ILE 0.493 0.174 8 0 "[ . 1]"
1 132 ASP 0.000 0.000 . 0 "[ . 1]"
1 133 ALA 0.126 0.059 5 0 "[ . 1]"
1 134 SER 0.000 0.000 . 0 "[ . 1]"
1 135 TYR 0.072 0.060 1 0 "[ . 1]"
1 137 TYR 0.000 0.000 . 0 "[ . 1]"
1 138 SER 0.000 0.000 . 0 "[ . 1]"
1 139 LYS 0.924 0.179 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 1 115 LEU H 1 139 LYS H 2.500 . 3.600 3.692 3.608 3.779 0.179 4 0 "[ . 1]" 7
2 1 117 TYR H 1 138 SER H 4.000 . 5.800 5.425 5.284 5.561 . 0 0 "[ . 1]" 7
3 1 117 TYR H 1 137 TYR H 2.500 . 3.600 2.821 2.612 3.029 . 0 0 "[ . 1]" 7
4 1 120 GLY H 1 135 TYR H 4.000 . 5.800 5.042 4.780 5.219 . 0 0 "[ . 1]" 7
5 1 121 LEU H 1 135 TYR H 4.000 . 5.800 5.659 5.428 5.860 0.060 1 0 "[ . 1]" 7
6 1 121 LEU H 1 134 SER H 4.000 . 5.800 5.213 4.989 5.395 . 0 0 "[ . 1]" 7
7 1 121 LEU H 1 133 ALA H 2.500 . 3.600 3.490 3.277 3.659 0.059 5 0 "[ . 1]" 7
8 1 122 GLN H 1 133 ALA H 4.000 . 5.800 5.425 5.115 5.558 . 0 0 "[ . 1]" 7
9 1 123 PHE H 1 133 ALA H 4.000 . 5.800 5.024 4.787 5.315 . 0 0 "[ . 1]" 7
10 1 123 PHE H 1 132 ASP H 4.000 . 5.800 5.260 4.666 5.535 . 0 0 "[ . 1]" 7
11 1 123 PHE H 1 131 ILE H 2.500 . 3.600 3.586 3.376 3.774 0.174 8 0 "[ . 1]" 7
12 1 124 ASN H 1 131 ILE H 4.000 . 5.800 5.159 4.830 5.398 . 0 0 "[ . 1]" 7
13 1 126 HIS H 1 129 PHE H 4.000 . 5.800 3.941 3.614 4.175 . 0 0 "[ . 1]" 7
14 1 117 TYR QD 1 137 TYR H 4.000 . 5.800 4.653 4.167 5.194 . 0 0 "[ . 1]" 7
15 1 119 ALA H 1 135 TYR QD 4.000 . 5.800 3.989 3.373 4.728 . 0 0 "[ . 1]" 7
16 1 123 PHE QD 1 131 ILE H 4.000 . 5.800 5.174 4.202 5.834 0.034 10 0 "[ . 1]" 7
17 1 126 HIS H 1 129 PHE QD 4.000 . 5.800 4.345 3.173 5.465 . 0 0 "[ . 1]" 7
18 1 126 HIS HD1 1 129 PHE H 4.000 . 5.800 4.860 2.660 5.261 . 0 0 "[ . 1]" 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 13
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 8.619
_Distance_constraint_stats_list.Viol_max 0.129
_Distance_constraint_stats_list.Viol_rms 0.0211
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0066
_Distance_constraint_stats_list.Viol_average_violations_only 0.0507
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 SER 0.000 0.000 . 0 "[ . 1]"
1 6 ILE 0.040 0.036 2 0 "[ . 1]"
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 TYR 0.069 0.069 7 0 "[ . 1]"
1 12 GLN 0.199 0.129 10 0 "[ . 1]"
1 13 SER 0.000 0.000 . 0 "[ . 1]"
1 14 ARG 0.000 0.000 . 0 "[ . 1]"
1 16 LYS 0.554 0.122 10 0 "[ . 1]"
1 144 LYS 0.554 0.122 10 0 "[ . 1]"
1 146 GLY 0.000 0.000 . 0 "[ . 1]"
1 147 THR 0.000 0.000 . 0 "[ . 1]"
1 148 TRP 0.199 0.129 10 0 "[ . 1]"
1 150 LEU 0.069 0.069 7 0 "[ . 1]"
1 151 GLY 0.000 0.000 . 0 "[ . 1]"
1 152 ALA 0.000 0.000 . 0 "[ . 1]"
1 154 TYR 0.040 0.036 2 0 "[ . 1]"
1 156 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 16 LYS H 1 144 LYS H 2.500 . 3.600 3.655 3.624 3.722 0.122 10 0 "[ . 1]" 8
2 1 14 ARG H 1 146 GLY H 2.500 . 3.600 2.966 2.475 3.425 . 0 0 "[ . 1]" 8
3 1 14 ARG H 1 147 THR H 4.000 . 5.800 5.055 4.500 5.420 . 0 0 "[ . 1]" 8
4 1 13 SER H 1 148 TRP H 4.000 . 5.800 5.062 4.733 5.508 . 0 0 "[ . 1]" 8
5 1 12 GLN H 1 148 TRP H 2.500 . 3.600 3.157 2.816 3.399 . 0 0 "[ . 1]" 8
6 1 10 TYR H 1 150 LEU H 2.500 . 3.600 3.454 3.181 3.669 0.069 7 0 "[ . 1]" 8
7 1 10 TYR H 1 151 GLY H 4.000 . 5.800 5.367 5.151 5.524 . 0 0 "[ . 1]" 8
8 1 9 GLY H 1 152 ALA H 4.000 . 5.800 5.360 5.141 5.483 . 0 0 "[ . 1]" 8
9 1 6 ILE H 1 154 TYR H 2.500 . 3.600 3.480 3.227 3.636 0.036 2 0 "[ . 1]" 8
10 1 5 SER H 1 156 PHE H 4.000 . 5.800 5.029 4.511 5.396 . 0 0 "[ . 1]" 8
11 1 12 GLN H 1 148 TRP HE1 4.000 . 5.800 5.312 4.297 5.929 0.129 10 0 "[ . 1]" 8
12 1 10 TYR QD 1 150 LEU H 4.000 . 5.800 5.380 4.874 5.687 . 0 0 "[ . 1]" 8
13 1 6 ILE H 1 154 TYR QD 4.000 . 5.800 4.906 4.406 5.706 . 0 0 "[ . 1]" 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 9
_Distance_constraint_stats_list.Viol_count 34
_Distance_constraint_stats_list.Viol_total 13.130
_Distance_constraint_stats_list.Viol_max 0.099
_Distance_constraint_stats_list.Viol_rms 0.0260
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0146
_Distance_constraint_stats_list.Viol_average_violations_only 0.0386
_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 27 ARG 0.115 0.078 7 0 "[ . 1]"
1 29 PHE 0.625 0.099 7 0 "[ . 1]"
1 31 LEU 0.076 0.033 3 0 "[ . 1]"
1 33 TYR 0.112 0.060 6 0 "[ . 1]"
1 35 TYR 0.385 0.077 10 0 "[ . 1]"
1 43 VAL 0.385 0.077 10 0 "[ . 1]"
1 45 GLY 0.112 0.060 6 0 "[ . 1]"
1 47 PHE 0.076 0.033 3 0 "[ . 1]"
1 49 GLN 0.625 0.099 7 0 "[ . 1]"
1 51 ARG 0.115 0.078 7 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 27 ARG O 1 51 ARG H 2.100 . 2.400 2.284 2.008 2.478 0.078 7 0 "[ . 1]" 9
2 1 29 PHE H 1 49 GLN O 2.100 . 2.400 2.360 2.234 2.450 0.050 10 0 "[ . 1]" 9
3 1 29 PHE O 1 49 GLN H 2.100 . 2.400 2.446 2.346 2.499 0.099 7 0 "[ . 1]" 9
4 1 31 LEU H 1 47 PHE O 2.100 . 2.400 2.240 1.833 2.433 0.033 3 0 "[ . 1]" 9
5 1 31 LEU O 1 47 PHE H 2.100 . 2.400 2.130 1.772 2.385 0.028 7 0 "[ . 1]" 9
6 1 33 TYR H 1 45 GLY O 2.100 . 2.400 2.286 1.895 2.406 0.006 5 0 "[ . 1]" 9
7 1 33 TYR O 1 45 GLY H 2.100 . 2.400 2.305 2.027 2.460 0.060 6 0 "[ . 1]" 9
8 1 35 TYR H 1 43 VAL O 2.100 . 2.400 2.303 2.056 2.425 0.025 8 0 "[ . 1]" 9
9 1 35 TYR O 1 43 VAL H 2.100 . 2.400 2.394 2.186 2.477 0.077 10 0 "[ . 1]" 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 8
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 17.911
_Distance_constraint_stats_list.Viol_max 0.150
_Distance_constraint_stats_list.Viol_rms 0.0387
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0224
_Distance_constraint_stats_list.Viol_average_violations_only 0.0560
_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
1 117 TYR 0.389 0.088 8 0 "[ . 1]"
1 119 ALA 1.078 0.150 7 0 "[ . 1]"
1 121 LEU 0.238 0.057 3 0 "[ . 1]"
1 123 PHE 0.086 0.032 3 0 "[ . 1]"
1 131 ILE 0.086 0.032 3 0 "[ . 1]"
1 133 ALA 0.238 0.057 3 0 "[ . 1]"
1 135 TYR 1.078 0.150 7 0 "[ . 1]"
1 137 TYR 0.389 0.088 8 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 1 117 TYR H 1 137 TYR O 2.100 . 2.400 2.422 2.280 2.488 0.088 8 0 "[ . 1]" 10
2 1 117 TYR O 1 137 TYR H 2.100 . 2.400 2.132 1.881 2.413 0.013 2 0 "[ . 1]" 10
3 1 119 ALA H 1 135 TYR O 2.100 . 2.400 2.505 2.449 2.550 0.150 7 0 "[ . 1]" 10
4 1 119 ALA O 1 135 TYR H 2.100 . 2.400 2.276 2.085 2.427 0.027 7 0 "[ . 1]" 10
5 1 121 LEU H 1 133 ALA O 2.100 . 2.400 2.173 1.943 2.336 . 0 0 "[ . 1]" 10
6 1 121 LEU O 1 133 ALA H 2.100 . 2.400 2.398 2.268 2.457 0.057 3 0 "[ . 1]" 10
7 1 123 PHE H 1 131 ILE O 2.100 . 2.400 2.239 1.788 2.432 0.032 3 0 "[ . 1]" 10
8 1 123 PHE O 1 131 ILE H 2.100 . 2.400 2.167 1.845 2.424 0.024 8 0 "[ . 1]" 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 10
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 17.681
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0269
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0177
_Distance_constraint_stats_list.Viol_average_violations_only 0.0384
_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 42 GLY 0.328 0.087 8 0 "[ . 1]"
1 44 ILE 0.551 0.087 6 0 "[ . 1]"
1 46 SER 0.005 0.005 3 0 "[ . 1]"
1 48 ALA 0.485 0.085 5 0 "[ . 1]"
1 50 THR 0.400 0.076 6 0 "[ . 1]"
1 70 TYR 0.400 0.076 6 0 "[ . 1]"
1 72 SER 0.485 0.085 5 0 "[ . 1]"
1 74 THR 0.005 0.005 3 0 "[ . 1]"
1 76 GLY 0.551 0.087 6 0 "[ . 1]"
1 78 VAL 0.328 0.087 8 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 42 GLY H 1 78 VAL O 2.100 . 2.400 2.314 1.868 2.487 0.087 8 0 "[ . 1]" 11
2 1 42 GLY O 1 78 VAL H 2.100 . 2.400 2.075 1.783 2.476 0.076 8 0 "[ . 1]" 11
3 1 44 ILE H 1 76 GLY O 2.100 . 2.400 2.422 2.357 2.485 0.085 7 0 "[ . 1]" 11
4 1 44 ILE O 1 76 GLY H 2.100 . 2.400 2.414 2.308 2.487 0.087 6 0 "[ . 1]" 11
5 1 46 SER H 1 74 THR O 2.100 . 2.400 2.028 1.895 2.235 . 0 0 "[ . 1]" 11
6 1 46 SER O 1 74 THR H 2.100 . 2.400 2.289 2.065 2.405 0.005 3 0 "[ . 1]" 11
7 1 48 ALA H 1 72 SER O 2.100 . 2.400 2.391 1.885 2.485 0.085 5 0 "[ . 1]" 11
8 1 48 ALA O 1 72 SER H 2.100 . 2.400 2.322 1.938 2.431 0.031 10 0 "[ . 1]" 11
9 1 50 THR H 1 70 TYR O 2.100 . 2.400 2.347 2.099 2.476 0.076 6 0 "[ . 1]" 11
10 1 50 THR O 1 70 TYR H 2.100 . 2.400 2.265 1.902 2.462 0.062 6 0 "[ . 1]" 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 9
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 26.050
_Distance_constraint_stats_list.Viol_max 0.134
_Distance_constraint_stats_list.Viol_rms 0.0366
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0289
_Distance_constraint_stats_list.Viol_average_violations_only 0.0521
_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 4 SER 0.240 0.055 2 0 "[ . 1]"
1 6 ILE 0.542 0.124 6 0 "[ . 1]"
1 8 ILE 0.202 0.050 1 0 "[ . 1]"
1 10 TYR 0.903 0.134 6 0 "[ . 1]"
1 12 GLN 0.383 0.132 1 0 "[ . 1]"
1 14 ARG 0.335 0.073 9 0 "[ . 1]"
1 146 GLY 0.335 0.073 9 0 "[ . 1]"
1 148 TRP 0.383 0.132 1 0 "[ . 1]"
1 150 LEU 0.903 0.134 6 0 "[ . 1]"
1 152 ALA 0.202 0.050 1 0 "[ . 1]"
1 154 TYR 0.542 0.124 6 0 "[ . 1]"
1 156 PHE 0.240 0.055 2 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 14 ARG O 1 146 GLY H 2.100 . 2.400 2.366 2.071 2.473 0.073 9 0 "[ . 1]" 12
2 1 12 GLN O 1 148 TRP H 2.100 . 2.400 2.155 1.952 2.388 . 0 0 "[ . 1]" 12
3 1 12 GLN H 1 148 TRP O 2.100 . 2.400 2.287 1.891 2.532 0.132 1 0 "[ . 1]" 12
4 1 10 TYR O 1 150 LEU H 2.100 . 2.400 2.479 2.426 2.534 0.134 6 0 "[ . 1]" 12
5 1 10 TYR H 1 150 LEU O 2.100 . 2.400 2.289 2.043 2.452 0.052 5 0 "[ . 1]" 12
6 1 8 ILE O 1 152 ALA H 2.100 . 2.400 2.392 2.315 2.450 0.050 1 0 "[ . 1]" 12
7 1 8 ILE H 1 152 ALA O 2.100 . 2.400 2.341 2.235 2.423 0.023 4 0 "[ . 1]" 12
8 1 6 ILE O 1 154 TYR H 2.100 . 2.400 2.442 2.286 2.524 0.124 6 0 "[ . 1]" 12
9 1 4 SER O 1 156 PHE H 2.100 . 2.400 2.407 2.262 2.455 0.055 2 0 "[ . 1]" 12
stop_
save_
save_distance_constraint_statistics_13
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 13
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 23.023
_Distance_constraint_stats_list.Viol_max 0.177
_Distance_constraint_stats_list.Viol_rms 0.0455
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0288
_Distance_constraint_stats_list.Viol_average_violations_only 0.0548
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 SER 1.072 0.175 6 0 "[ . 1]"
1 7 SER 0.298 0.078 1 0 "[ . 1]"
1 9 GLY 0.241 0.099 2 0 "[ . 1]"
1 11 ALA 0.088 0.034 8 0 "[ . 1]"
1 15 VAL 0.603 0.177 6 0 "[ . 1]"
1 24 LYS 0.603 0.177 6 0 "[ . 1]"
1 28 GLY 0.088 0.034 8 0 "[ . 1]"
1 30 ASN 0.241 0.099 2 0 "[ . 1]"
1 32 LYS 0.298 0.078 1 0 "[ . 1]"
1 34 ARG 1.072 0.175 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 5 SER H 1 34 ARG O 2.100 . 2.400 2.474 2.314 2.575 0.175 6 0 "[ . 1]" 13
2 1 5 SER O 1 34 ARG H 2.100 . 2.400 2.370 2.137 2.491 0.091 10 0 "[ . 1]" 13
3 1 7 SER H 1 32 LYS O 2.100 . 2.400 2.356 2.105 2.478 0.078 1 0 "[ . 1]" 13
4 1 7 SER O 1 32 LYS H 2.100 . 2.400 2.314 2.026 2.451 0.051 6 0 "[ . 1]" 13
5 1 9 GLY H 1 30 ASN O 2.100 . 2.400 2.351 2.063 2.499 0.099 2 0 "[ . 1]" 13
6 1 9 GLY O 1 30 ASN H 2.100 . 2.400 2.232 2.028 2.411 0.011 4 0 "[ . 1]" 13
7 1 11 ALA H 1 28 GLY O 2.100 . 2.400 2.332 2.098 2.434 0.034 8 0 "[ . 1]" 13
8 1 15 VAL H 1 24 LYS O 2.100 . 2.400 2.415 2.100 2.577 0.177 6 0 "[ . 1]" 13
stop_
save_
save_distance_constraint_statistics_14
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 14
_Distance_constraint_stats_list.Constraint_count 10
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 23.318
_Distance_constraint_stats_list.Viol_max 0.255
_Distance_constraint_stats_list.Viol_rms 0.0455
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0233
_Distance_constraint_stats_list.Viol_average_violations_only 0.0630
_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
1 130 VAL 0.342 0.089 10 0 "[ . 1]"
1 132 ASP 0.283 0.091 8 0 "[ . 1]"
1 134 SER 0.321 0.089 5 0 "[ . 1]"
1 136 GLU 0.201 0.064 10 0 "[ . 1]"
1 138 SER 1.184 0.255 1 0 "[ . 1]"
1 145 VAL 1.184 0.255 1 0 "[ . 1]"
1 147 THR 0.201 0.064 10 0 "[ . 1]"
1 149 MET 0.321 0.089 5 0 "[ . 1]"
1 151 GLY 0.283 0.091 8 0 "[ . 1]"
1 153 GLY 0.342 0.089 10 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 1 130 VAL H 1 153 GLY O 2.100 . 2.400 2.309 1.935 2.489 0.089 10 0 "[ . 1]" 14
2 1 130 VAL O 1 153 GLY H 2.100 . 2.400 2.134 1.811 2.442 0.042 5 0 "[ . 1]" 14
3 1 132 ASP H 1 151 GLY O 2.100 . 2.400 2.132 1.954 2.374 . 0 0 "[ . 1]" 14
4 1 132 ASP O 1 151 GLY H 2.100 . 2.400 2.405 2.263 2.491 0.091 8 0 "[ . 1]" 14
5 1 134 SER H 1 149 MET O 2.100 . 2.400 2.304 1.902 2.489 0.089 5 0 "[ . 1]" 14
6 1 134 SER O 1 149 MET H 2.100 . 2.400 2.160 1.807 2.486 0.086 10 0 "[ . 1]" 14
7 1 136 GLU H 1 147 THR O 2.100 . 2.400 2.046 1.795 2.434 0.034 7 0 "[ . 1]" 14
8 1 136 GLU O 1 147 THR H 2.100 . 2.400 1.899 1.736 2.255 0.064 10 0 "[ . 1]" 14
9 1 138 SER H 1 145 VAL O 2.100 . 2.400 1.936 1.730 2.501 0.101 1 0 "[ . 1]" 14
10 1 138 SER O 1 145 VAL H 2.100 . 2.400 2.288 1.816 2.655 0.255 1 0 "[ . 1]" 14
stop_
save_
save_distance_constraint_statistics_15
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 15
_Distance_constraint_stats_list.Constraint_count 11
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 18.787
_Distance_constraint_stats_list.Viol_max 0.213
_Distance_constraint_stats_list.Viol_rms 0.0356
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0171
_Distance_constraint_stats_list.Viol_average_violations_only 0.0427
_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 86 SER 0.757 0.130 8 0 "[ . 1]"
1 88 TYR 0.582 0.213 3 0 "[ . 1]"
1 90 LEU 0.164 0.056 5 0 "[ . 1]"
1 92 GLY 0.073 0.019 6 0 "[ . 1]"
1 94 GLY 0.086 0.025 4 0 "[ . 1]"
1 96 GLY 0.054 0.035 7 0 "[ . 1]"
1 98 ALA 0.163 0.067 10 0 "[ . 1]"
1 110 ARG 0.163 0.067 10 0 "[ . 1]"
1 112 LYS 0.054 0.035 7 0 "[ . 1]"
1 114 SER 0.086 0.025 4 0 "[ . 1]"
1 116 ALA 0.073 0.019 6 0 "[ . 1]"
1 118 GLY 0.164 0.056 5 0 "[ . 1]"
1 120 GLY 0.582 0.213 3 0 "[ . 1]"
1 122 GLN 0.757 0.130 8 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 86 SER H 1 122 GLN O 2.100 . 2.400 2.457 2.415 2.530 0.130 8 0 "[ . 1]" 15
2 1 86 SER O 1 122 GLN H 2.100 . 2.400 2.367 2.219 2.476 0.076 5 0 "[ . 1]" 15
3 1 88 TYR H 1 120 GLY O 2.100 . 2.400 2.358 2.035 2.613 0.213 3 0 "[ . 1]" 15
4 1 88 TYR O 1 120 GLY H 2.100 . 2.400 2.221 2.049 2.328 . 0 0 "[ . 1]" 15
5 1 90 LEU H 1 118 GLY O 2.100 . 2.400 2.203 1.807 2.351 . 0 0 "[ . 1]" 15
6 1 90 LEU O 1 118 GLY H 2.100 . 2.400 2.371 2.193 2.456 0.056 5 0 "[ . 1]" 15
7 1 92 GLY H 1 116 ALA O 2.100 . 2.400 2.246 2.010 2.418 0.018 9 0 "[ . 1]" 15
8 1 92 GLY O 1 116 ALA H 2.100 . 2.400 2.107 1.781 2.413 0.019 6 0 "[ . 1]" 15
9 1 94 GLY H 1 114 SER O 2.100 . 2.400 2.074 1.779 2.425 0.025 4 0 "[ . 1]" 15
10 1 96 GLY O 1 112 LYS H 2.100 . 2.400 2.305 2.066 2.435 0.035 7 0 "[ . 1]" 15
11 1 98 ALA O 1 110 ARG H 2.100 . 2.400 2.187 1.876 2.467 0.067 10 0 "[ . 1]" 15
stop_
save_
save_distance_constraint_statistics_16
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 16
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 64
_Distance_constraint_stats_list.Viol_total 42.903
_Distance_constraint_stats_list.Viol_max 0.302
_Distance_constraint_stats_list.Viol_rms 0.0570
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0358
_Distance_constraint_stats_list.Viol_average_violations_only 0.0670
_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 69 LYS 0.393 0.136 7 0 "[ . 1]"
1 71 TYR 0.141 0.028 3 0 "[ . 1]"
1 73 VAL 1.244 0.140 9 0 "[ . 1]"
1 75 ALA 0.331 0.090 8 0 "[ . 1]"
1 79 PHE 0.190 0.042 7 0 "[ . 1]"
1 81 ILE 0.647 0.144 5 0 "[ . 1]"
1 82 ASN 1.344 0.302 10 0 "[ . 1]"
1 85 VAL 1.991 0.302 10 0 "[ . 1]"
1 87 LEU 0.190 0.042 7 0 "[ . 1]"
1 91 LEU 0.331 0.090 8 0 "[ . 1]"
1 93 ALA 1.244 0.140 9 0 "[ . 1]"
1 95 HIS 0.141 0.028 3 0 "[ . 1]"
1 97 LYS 0.393 0.136 7 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 69 LYS H 1 97 LYS O 2.100 . 2.400 2.425 2.307 2.536 0.136 7 0 "[ . 1]" 16
2 1 69 LYS O 1 97 LYS H 2.100 . 2.400 2.056 1.838 2.145 . 0 0 "[ . 1]" 16
3 1 71 TYR H 1 95 HIS O 2.100 . 2.400 1.978 1.778 2.408 0.022 6 0 "[ . 1]" 16
4 1 71 TYR O 1 95 HIS H 2.100 . 2.400 1.874 1.772 2.116 0.028 3 0 "[ . 1]" 16
5 1 73 VAL H 1 93 ALA O 2.100 . 2.400 2.433 2.400 2.466 0.066 3 0 "[ . 1]" 16
6 1 73 VAL O 1 93 ALA H 2.100 . 2.400 2.491 2.413 2.540 0.140 9 0 "[ . 1]" 16
7 1 75 ALA H 1 91 LEU O 2.100 . 2.400 1.969 1.858 2.188 . 0 0 "[ . 1]" 16
8 1 75 ALA O 1 91 LEU H 2.100 . 2.400 2.418 2.310 2.490 0.090 8 0 "[ . 1]" 16
9 1 79 PHE H 1 87 LEU O 2.100 . 2.400 2.291 1.762 2.442 0.042 7 0 "[ . 1]" 16
10 1 79 PHE O 1 87 LEU H 2.100 . 2.400 2.127 1.770 2.346 0.030 6 0 "[ . 1]" 16
11 1 81 ILE H 1 85 VAL O 2.100 . 2.400 1.749 1.656 1.863 0.144 5 0 "[ . 1]" 16
12 1 82 ASN H 1 85 VAL O 2.100 . 2.400 2.492 2.128 2.702 0.302 10 0 "[ . 1]" 16
stop_
save_
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