NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384266 |
1kbs   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kbs
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 4
_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 3 CYS 0.000 0.000 . 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 21 CYS 0.000 0.000 . 0 "[ ]"
1 38 CYS 0.000 0.000 . 0 "[ ]"
1 42 CYS 0.000 0.000 . 0 "[ ]"
1 53 CYS 0.000 0.000 . 0 "[ ]"
1 54 CYS 0.000 0.000 . 0 "[ ]"
1 59 CYS 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 CYS SG 1 21 CYS SG 2.000 . 2.200 2.013 2.013 2.013 . 0 0 "[ ]" 1
2 1 14 CYS SG 1 38 CYS SG 2.000 . 2.200 2.014 2.014 2.014 . 0 0 "[ ]" 1
3 1 42 CYS SG 1 53 CYS SG 2.000 . 2.200 2.028 2.028 2.028 . 0 0 "[ ]" 1
4 1 54 CYS SG 1 59 CYS SG 2.000 . 2.200 2.038 2.038 2.038 . 0 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 113
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.868
_Distance_constraint_stats_list.Viol_max 0.252
_Distance_constraint_stats_list.Viol_rms 0.0365
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.1084
_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 1 ARG 0.000 0.000 . 0 "[ ]"
1 2 LYS 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 4 ASN 0.003 0.003 1 0 "[ ]"
1 5 LYS 0.119 0.119 1 0 "[ ]"
1 6 LEU 0.000 0.000 . 0 "[ ]"
1 7 VAL 0.000 0.000 . 0 "[ ]"
1 10 PHE 0.000 0.000 . 0 "[ ]"
1 11 TYR 0.119 0.119 1 0 "[ ]"
1 12 LYS 0.000 0.000 . 0 "[ ]"
1 13 THR 0.000 0.000 . 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 16 ALA 0.000 0.000 . 0 "[ ]"
1 18 LYS 0.000 0.000 . 0 "[ ]"
1 19 ASN 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.081 0.081 1 0 "[ ]"
1 21 CYS 0.252 0.252 1 0 "[ ]"
1 22 TYR 0.000 0.000 . 0 "[ ]"
1 23 LYS 0.000 0.000 . 0 "[ ]"
1 24 MET 0.000 0.000 . 0 "[ ]"
1 25 PHE 0.267 0.233 1 0 "[ ]"
1 26 MET 0.000 0.000 . 0 "[ ]"
1 27 VAL 0.000 0.000 . 0 "[ ]"
1 29 ASN 0.000 0.000 . 0 "[ ]"
1 31 THR 0.023 0.023 1 0 "[ ]"
1 32 VAL 0.023 0.023 1 0 "[ ]"
1 33 PRO 0.000 0.000 . 0 "[ ]"
1 34 VAL 0.233 0.233 1 0 "[ ]"
1 35 LYS 0.000 0.000 . 0 "[ ]"
1 36 ARG 0.000 0.000 . 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 CYS 0.000 0.000 . 0 "[ ]"
1 39 ILE 0.000 0.000 . 0 "[ ]"
1 40 ASP 0.000 0.000 . 0 "[ ]"
1 41 VAL 0.000 0.000 . 0 "[ ]"
1 42 CYS 0.000 0.000 . 0 "[ ]"
1 44 LYS 0.000 0.000 . 0 "[ ]"
1 45 ASN 0.000 0.000 . 0 "[ ]"
1 46 SER 0.000 0.000 . 0 "[ ]"
1 47 ALA 0.000 0.000 . 0 "[ ]"
1 48 LEU 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.000 0.000 . 0 "[ ]"
1 50 LYS 0.000 0.000 . 0 "[ ]"
1 51 TYR 0.034 0.034 1 0 "[ ]"
1 52 VAL 0.000 0.000 . 0 "[ ]"
1 53 CYS 0.000 0.000 . 0 "[ ]"
1 54 CYS 0.204 0.123 1 0 "[ ]"
1 55 ASN 0.000 0.000 . 0 "[ ]"
1 56 THR 0.123 0.123 1 0 "[ ]"
1 57 ASP 0.000 0.000 . 0 "[ ]"
1 58 ARG 0.003 0.003 1 0 "[ ]"
1 59 CYS 0.000 0.000 . 0 "[ ]"
1 60 ASN 0.252 0.252 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 23 LYS H 1 52 VAL H 3.500 . 4.000 2.949 2.949 2.949 . 0 0 "[ ]" 2
2 1 21 CYS H 1 54 CYS H 3.500 . 4.000 2.857 2.857 2.857 . 0 0 "[ ]" 2
3 1 20 LEU H 1 39 ILE H 4.000 . 4.600 2.657 2.657 2.657 . 0 0 "[ ]" 2
4 1 4 ASN H 1 59 CYS H 4.000 . 4.600 4.327 4.327 4.327 . 0 0 "[ ]" 2
5 1 24 MET H 1 35 LYS H 3.500 . 4.000 3.704 3.704 3.704 . 0 0 "[ ]" 2
6 1 3 CYS H 1 12 LYS H 3.500 . 4.000 3.768 3.768 3.768 . 0 0 "[ ]" 2
7 1 22 TYR H 1 37 GLY H 3.500 . 4.000 2.751 2.751 2.751 . 0 0 "[ ]" 2
8 1 25 PHE H 1 50 LYS H 3.500 . 4.000 2.628 2.628 2.628 . 0 0 "[ ]" 2
9 1 46 SER H 1 49 VAL H 3.500 . 4.000 3.562 3.562 3.562 . 0 0 "[ ]" 2
10 1 5 LYS H 1 12 LYS H 4.500 . 5.100 3.333 3.333 3.333 . 0 0 "[ ]" 2
11 1 47 ALA H 1 49 VAL H 4.000 . 4.600 4.307 4.307 4.307 . 0 0 "[ ]" 2
12 1 19 ASN H 1 39 ILE H 4.500 . 5.100 3.865 3.865 3.865 . 0 0 "[ ]" 2
13 1 22 TYR HA 1 54 CYS H 3.500 . 4.000 3.628 3.628 3.628 . 0 0 "[ ]" 2
14 1 5 LYS H 1 11 TYR HA 3.500 . 4.000 2.886 2.886 2.886 . 0 0 "[ ]" 2
15 1 3 CYS HA 1 58 ARG H 4.000 . 4.600 4.561 4.561 4.561 . 0 0 "[ ]" 2
16 1 26 MET H 1 32 VAL HA 3.500 . 4.000 3.856 3.856 3.856 . 0 0 "[ ]" 2
17 1 3 CYS H 1 13 THR HA 3.500 . 4.000 2.536 2.536 2.536 . 0 0 "[ ]" 2
18 1 23 LYS HA 1 37 GLY H 3.500 . 4.000 3.594 3.594 3.594 . 0 0 "[ ]" 2
19 1 21 CYS H 1 53 CYS HA 4.500 . 5.100 4.237 4.237 4.237 . 0 0 "[ ]" 2
20 1 21 CYS HA 1 39 ILE H 3.500 . 4.000 3.389 3.389 3.389 . 0 0 "[ ]" 2
21 1 2 LYS HA 1 14 CYS H 3.500 . 4.000 2.887 2.887 2.887 . 0 0 "[ ]" 2
22 1 4 ASN HA 1 12 LYS H 4.000 . 4.600 2.873 2.873 2.873 . 0 0 "[ ]" 2
23 1 2 LYS H 1 57 ASP HA 4.000 . 4.600 4.490 4.490 4.490 . 0 0 "[ ]" 2
24 1 1 ARG H1 1 60 ASN HA 4.500 . 5.700 2.109 2.109 2.109 . 0 0 "[ ]" 2
25 1 4 ASN H 1 58 ARG HA 4.000 . 4.600 1.797 1.797 1.797 0.003 1 0 "[ ]" 2
26 1 23 LYS H 1 53 CYS HA 3.500 . 4.000 3.650 3.650 3.650 . 0 0 "[ ]" 2
27 1 24 MET HA 1 52 VAL H 3.500 . 4.000 3.852 3.852 3.852 . 0 0 "[ ]" 2
28 1 25 PHE HA 1 35 LYS H 3.500 . 4.000 3.322 3.322 3.322 . 0 0 "[ ]" 2
29 1 2 LYS H 1 60 ASN HA 4.000 . 4.600 2.773 2.773 2.773 . 0 0 "[ ]" 2
30 1 6 LEU HA 1 36 ARG H 4.000 . 4.600 4.420 4.420 4.420 . 0 0 "[ ]" 2
31 1 22 TYR H 1 38 CYS HA 3.500 . 4.000 3.547 3.547 3.547 . 0 0 "[ ]" 2
32 1 21 CYS H 1 55 ASN HA 4.000 . 4.600 3.928 3.928 3.928 . 0 0 "[ ]" 2
33 1 25 PHE HA 1 34 VAL H 3.500 . 4.000 4.233 4.233 4.233 0.233 1 0 "[ ]" 2
34 1 31 THR H 1 32 VAL HA 4.000 . 4.600 4.623 4.623 4.623 0.023 1 0 "[ ]" 2
35 1 22 TYR HA 1 52 VAL H 4.000 . 4.600 4.388 4.388 4.388 . 0 0 "[ ]" 2
36 1 25 PHE H 1 51 TYR HA 3.500 . 4.000 4.034 4.034 4.034 0.034 1 0 "[ ]" 2
37 1 45 ASN HA 1 51 TYR H 4.000 . 4.600 3.590 3.590 3.590 . 0 0 "[ ]" 2
38 1 24 MET H 1 36 ARG HA 3.500 . 4.000 2.121 2.121 2.121 . 0 0 "[ ]" 2
39 1 46 SER HA 1 48 LEU H 4.000 . 4.600 4.033 4.033 4.033 . 0 0 "[ ]" 2
40 1 27 VAL HA 1 29 ASN H 3.500 . 4.000 3.514 3.514 3.514 . 0 0 "[ ]" 2
41 1 16 ALA HA 1 18 LYS H 3.500 . 4.000 3.222 3.222 3.222 . 0 0 "[ ]" 2
42 1 19 ASN H 1 40 ASP HA 3.500 . 4.000 2.706 2.706 2.706 . 0 0 "[ ]" 2
43 1 20 LEU H 1 38 CYS HA 4.500 . 5.100 4.798 4.798 4.798 . 0 0 "[ ]" 2
44 1 20 LEU H 1 40 ASP HA 4.000 . 4.600 3.687 3.687 3.687 . 0 0 "[ ]" 2
45 1 22 TYR H 1 36 ARG HA 4.000 . 4.600 4.382 4.382 4.382 . 0 0 "[ ]" 2
46 1 27 VAL H 1 48 LEU HA 3.500 . 4.000 3.945 3.945 3.945 . 0 0 "[ ]" 2
47 1 24 MET HA 1 51 TYR HA 3.500 . 4.000 3.087 3.087 3.087 . 0 0 "[ ]" 2
48 1 22 TYR HA 1 53 CYS HA 3.500 . 4.000 2.081 2.081 2.081 . 0 0 "[ ]" 2
49 1 20 LEU HA 1 55 ASN HA 3.500 . 4.000 3.374 3.374 3.374 . 0 0 "[ ]" 2
50 1 21 CYS HA 1 38 CYS HA 3.500 . 4.000 1.928 1.928 1.928 . 0 0 "[ ]" 2
51 1 2 LYS HA 1 13 THR HA 3.500 . 4.000 2.992 2.992 2.992 . 0 0 "[ ]" 2
52 1 4 ASN HA 1 11 TYR HA 3.500 . 4.000 3.269 3.269 3.269 . 0 0 "[ ]" 2
53 1 26 MET QB 1 29 ASN H 3.500 . 4.600 3.861 3.861 3.861 . 0 0 "[ ]" 2
54 1 21 CYS QB 1 60 ASN H 3.500 . 4.600 4.852 4.852 4.852 0.252 1 0 "[ ]" 2
55 1 5 LYS H 1 11 TYR QB 3.500 . 4.600 3.879 3.879 3.879 . 0 0 "[ ]" 2
56 1 24 MET QB 1 35 LYS H 3.500 . 4.600 3.848 3.848 3.848 . 0 0 "[ ]" 2
57 1 2 LYS QB 1 14 CYS H 3.500 . 4.600 2.260 2.260 2.260 . 0 0 "[ ]" 2
58 1 22 TYR HB2 1 52 VAL H 4.000 . 4.600 3.238 3.238 3.238 . 0 0 "[ ]" 2
59 1 25 PHE QB 1 50 LYS H 4.000 . 5.200 3.418 3.418 3.418 . 0 0 "[ ]" 2
60 1 20 LEU HB2 1 54 CYS H 4.500 . 5.100 2.998 2.998 2.998 . 0 0 "[ ]" 2
61 1 25 PHE H 1 50 LYS HB2 3.500 . 4.000 2.718 2.718 2.718 . 0 0 "[ ]" 2
62 1 54 CYS HB3 1 56 THR H 3.500 . 4.000 4.123 4.123 4.123 0.123 1 0 "[ ]" 2
63 1 25 PHE H 1 49 VAL HB 4.000 . 4.600 3.753 3.753 3.753 . 0 0 "[ ]" 2
64 1 39 ILE MG 1 42 CYS H 3.500 . 5.000 3.353 3.353 3.353 . 0 0 "[ ]" 2
65 1 25 PHE H 1 49 VAL MG1 4.500 . 6.100 5.017 5.017 5.017 . 0 0 "[ ]" 2
66 1 44 LYS QG 1 45 ASN H 3.500 . 4.600 3.798 3.798 3.798 . 0 0 "[ ]" 2
67 1 21 CYS H 1 39 ILE MG 3.500 . 5.000 4.633 4.633 4.633 . 0 0 "[ ]" 2
68 1 49 VAL QG 1 50 LYS H 4.000 . 5.600 3.364 3.364 3.364 . 0 0 "[ ]" 2
69 1 39 ILE MG 1 41 VAL H 3.500 . 5.000 1.897 1.897 1.897 . 0 0 "[ ]" 2
70 1 7 VAL QG 1 35 LYS H 3.500 . 5.000 3.130 3.130 3.130 . 0 0 "[ ]" 2
71 1 7 VAL QG 1 10 PHE H 3.500 . 5.000 3.715 3.715 3.715 . 0 0 "[ ]" 2
72 1 20 LEU H 1 39 ILE MG 3.500 . 5.000 3.050 3.050 3.050 . 0 0 "[ ]" 2
73 1 26 MET H 1 34 VAL QG 3.500 . 5.000 2.621 2.621 2.621 . 0 0 "[ ]" 2
74 1 20 LEU HG 1 54 CYS H 4.000 . 4.600 4.362 4.362 4.362 . 0 0 "[ ]" 2
75 1 21 CYS H 1 39 ILE MD 3.500 . 5.000 4.524 4.524 4.524 . 0 0 "[ ]" 2
76 1 39 ILE MD 1 41 VAL H 4.000 . 5.600 3.973 3.973 3.973 . 0 0 "[ ]" 2
77 1 2 LYS QD 1 14 CYS H 3.500 . 4.600 3.811 3.811 3.811 . 0 0 "[ ]" 2
78 1 44 LYS QD 1 45 ASN H 3.500 . 4.600 3.797 3.797 3.797 . 0 0 "[ ]" 2
79 1 1 ARG QD 1 2 LYS H 4.000 . 5.200 4.731 4.731 4.731 . 0 0 "[ ]" 2
80 1 20 LEU MD1 1 54 CYS H 4.500 . 5.500 2.259 2.259 2.259 . 0 0 "[ ]" 2
81 1 20 LEU MD2 1 54 CYS H 4.000 . 5.000 5.081 5.081 5.081 0.081 1 0 "[ ]" 2
82 1 51 TYR QD 1 52 VAL H 4.000 . 6.100 4.615 4.615 4.615 . 0 0 "[ ]" 2
83 1 11 TYR QD 1 12 LYS H 3.500 . 5.500 4.100 4.100 4.100 . 0 0 "[ ]" 2
84 1 7 VAL HB 1 10 PHE QD 4.000 . 6.100 2.585 2.585 2.585 . 0 0 "[ ]" 2
85 1 22 TYR QD 1 39 ILE MG 4.000 . 6.100 4.457 4.457 4.457 . 0 0 "[ ]" 2
86 1 22 TYR QD 1 39 ILE MD 3.500 . 5.500 2.794 2.794 2.794 . 0 0 "[ ]" 2
87 1 39 ILE MD 1 51 TYR QE 3.500 . 5.500 2.623 2.623 2.623 . 0 0 "[ ]" 2
88 1 39 ILE MD 1 51 TYR QD 3.500 . 5.500 2.380 2.380 2.380 . 0 0 "[ ]" 2
89 1 49 VAL QG 1 51 TYR QD 3.500 . 5.500 2.042 2.042 2.042 . 0 0 "[ ]" 2
90 1 49 VAL QG 1 51 TYR QE 3.500 . 5.500 2.098 2.098 2.098 . 0 0 "[ ]" 2
91 1 23 LYS QB 1 25 PHE QE 3.500 . 5.500 2.403 2.403 2.403 . 0 0 "[ ]" 2
92 1 25 PHE QD 1 52 VAL MG1 4.000 . 6.100 3.072 3.072 3.072 . 0 0 "[ ]" 2
93 1 25 PHE QD 1 52 VAL MG2 3.500 . 5.500 2.174 2.174 2.174 . 0 0 "[ ]" 2
94 1 25 PHE QE 1 52 VAL MG1 4.000 . 6.100 3.076 3.076 3.076 . 0 0 "[ ]" 2
95 1 25 PHE QE 1 52 VAL MG2 3.500 . 5.500 2.046 2.046 2.046 . 0 0 "[ ]" 2
96 1 45 ASN HA 1 51 TYR QD 3.500 . 5.500 3.805 3.805 3.805 . 0 0 "[ ]" 2
97 1 25 PHE QD 1 26 MET H 3.500 . 5.500 4.041 4.041 4.041 . 0 0 "[ ]" 2
98 1 22 TYR QD 1 24 MET H 3.500 . 5.500 4.139 4.139 4.139 . 0 0 "[ ]" 2
99 1 22 TYR QD 1 23 LYS H 3.500 . 5.500 3.606 3.606 3.606 . 0 0 "[ ]" 2
100 1 25 PHE QE 1 34 VAL HA 4.000 . 6.100 4.653 4.653 4.653 . 0 0 "[ ]" 2
101 1 25 PHE QD 1 34 VAL HA 3.500 . 5.500 3.858 3.858 3.858 . 0 0 "[ ]" 2
102 1 7 VAL QG 1 10 PHE QD 2.500 . 4.200 2.788 2.788 2.788 . 0 0 "[ ]" 2
103 1 6 LEU QB 1 10 PHE QD 3.500 . 5.500 3.685 3.685 3.685 . 0 0 "[ ]" 2
104 1 55 ASN QD 1 60 ASN QB 3.500 . 4.600 4.090 4.090 4.090 . 0 0 "[ ]" 2
105 1 1 ARG HE 1 57 ASP H 4.000 . 4.600 4.326 4.326 4.326 . 0 0 "[ ]" 2
106 1 1 ARG HE 1 60 ASN HA 4.000 . 4.600 4.047 4.047 4.047 . 0 0 "[ ]" 2
107 1 5 LYS QG 1 11 TYR HA 4.000 . 5.200 5.319 5.319 5.319 0.119 1 0 "[ ]" 2
108 1 5 LYS QD 1 11 TYR HA 4.000 . 5.200 4.371 4.371 4.371 . 0 0 "[ ]" 2
109 1 20 LEU QD 1 55 ASN HA 4.000 . 5.600 3.556 3.556 3.556 . 0 0 "[ ]" 2
110 1 32 VAL H 1 33 PRO HD3 4.000 . 4.600 2.984 2.984 2.984 . 0 0 "[ ]" 2
111 1 32 VAL H 1 33 PRO HD2 3.500 . 4.000 1.926 1.926 1.926 . 0 0 "[ ]" 2
112 1 22 TYR QB 1 53 CYS HA 4.000 . 5.200 2.012 2.012 2.012 . 0 0 "[ ]" 2
113 1 42 CYS HB3 1 53 CYS HB3 4.000 . 4.600 4.205 4.205 4.205 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 212
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 1.639
_Distance_constraint_stats_list.Viol_max 0.802
_Distance_constraint_stats_list.Viol_rms 0.0630
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.1639
_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 1 ARG 0.412 0.412 1 0 "[ ]"
1 2 LYS 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 4 ASN 0.115 0.115 1 0 "[ ]"
1 5 LYS 0.115 0.115 1 0 "[ ]"
1 6 LEU 0.056 0.056 1 0 "[ ]"
1 7 VAL 0.000 0.000 . 0 "[ ]"
1 9 LEU 0.001 0.001 1 0 "[ ]"
1 10 PHE 0.000 0.000 . 0 "[ ]"
1 11 TYR 0.000 0.000 . 0 "[ ]"
1 12 LYS 0.000 0.000 . 0 "[ ]"
1 13 THR 0.000 0.000 . 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 16 ALA 0.000 0.000 . 0 "[ ]"
1 17 GLY 0.000 0.000 . 0 "[ ]"
1 18 LYS 0.000 0.000 . 0 "[ ]"
1 19 ASN 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.000 0.000 . 0 "[ ]"
1 21 CYS 0.000 0.000 . 0 "[ ]"
1 22 TYR 0.000 0.000 . 0 "[ ]"
1 23 LYS 0.000 0.000 . 0 "[ ]"
1 24 MET 0.000 0.000 . 0 "[ ]"
1 25 PHE 0.000 0.000 . 0 "[ ]"
1 26 MET 0.000 0.000 . 0 "[ ]"
1 27 VAL 0.000 0.000 . 0 "[ ]"
1 28 SER 0.000 0.000 . 0 "[ ]"
1 29 ASN 0.000 0.000 . 0 "[ ]"
1 30 LEU 0.000 0.000 . 0 "[ ]"
1 31 THR 0.802 0.802 1 1 [+]
1 32 VAL 0.871 0.802 1 1 [+]
1 34 VAL 0.000 0.000 . 0 "[ ]"
1 35 LYS 0.000 0.000 . 0 "[ ]"
1 36 ARG 0.000 0.000 . 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 CYS 0.000 0.000 . 0 "[ ]"
1 39 ILE 0.000 0.000 . 0 "[ ]"
1 40 ASP 0.000 0.000 . 0 "[ ]"
1 41 VAL 0.000 0.000 . 0 "[ ]"
1 42 CYS 0.000 0.000 . 0 "[ ]"
1 44 LYS 0.060 0.040 1 0 "[ ]"
1 45 ASN 0.040 0.040 1 0 "[ ]"
1 46 SER 0.000 0.000 . 0 "[ ]"
1 47 ALA 0.000 0.000 . 0 "[ ]"
1 48 LEU 0.008 0.008 1 0 "[ ]"
1 49 VAL 0.008 0.008 1 0 "[ ]"
1 50 LYS 0.116 0.116 1 0 "[ ]"
1 51 TYR 0.116 0.116 1 0 "[ ]"
1 52 VAL 0.000 0.000 . 0 "[ ]"
1 53 CYS 0.000 0.000 . 0 "[ ]"
1 54 CYS 0.000 0.000 . 0 "[ ]"
1 55 ASN 0.000 0.000 . 0 "[ ]"
1 56 THR 0.000 0.000 . 0 "[ ]"
1 57 ASP 0.000 0.000 . 0 "[ ]"
1 58 ARG 0.000 0.000 . 0 "[ ]"
1 59 CYS 0.000 0.000 . 0 "[ ]"
1 60 ASN 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 40 ASP H 1 41 VAL H 3.500 . 4.000 1.920 1.920 1.920 . 0 0 "[ ]" 3
2 1 55 ASN H 1 56 THR H 3.500 . 4.000 2.552 2.552 2.552 . 0 0 "[ ]" 3
3 1 1 ARG H1 1 2 LYS H 3.500 . 4.600 3.802 3.802 3.802 . 0 0 "[ ]" 3
4 1 58 ARG H 1 59 CYS H 3.500 . 4.000 2.223 2.223 2.223 . 0 0 "[ ]" 3
5 1 28 SER H 1 29 ASN H 3.500 . 4.000 2.579 2.579 2.579 . 0 0 "[ ]" 3
6 1 34 VAL H 1 35 LYS H 2.500 . 2.700 2.696 2.696 2.696 . 0 0 "[ ]" 3
7 1 30 LEU H 1 31 THR H 3.500 . 4.000 1.955 1.955 1.955 . 0 0 "[ ]" 3
8 1 19 ASN H 1 20 LEU H 3.500 . 4.000 2.648 2.648 2.648 . 0 0 "[ ]" 3
9 1 17 GLY H 1 18 LYS H 3.500 . 4.000 1.970 1.970 1.970 . 0 0 "[ ]" 3
10 1 31 THR H 1 32 VAL H 2.500 . 2.700 3.502 3.502 3.502 0.802 1 1 [+] 3
11 1 59 CYS H 1 60 ASN H 3.500 . 4.000 2.841 2.841 2.841 . 0 0 "[ ]" 3
12 1 27 VAL H 1 28 SER H 3.500 . 4.000 2.356 2.356 2.356 . 0 0 "[ ]" 3
13 1 48 LEU H 1 49 VAL H 2.500 . 2.700 1.792 1.792 1.792 0.008 1 0 "[ ]" 3
14 1 9 LEU H 1 10 PHE H 3.500 . 4.000 2.262 2.262 2.262 . 0 0 "[ ]" 3
15 1 47 ALA H 1 48 LEU H 3.500 . 4.000 2.703 2.703 2.703 . 0 0 "[ ]" 3
16 1 49 VAL H 1 50 LYS H 4.000 . 4.600 4.058 4.058 4.058 . 0 0 "[ ]" 3
17 1 1 ARG HA 1 2 LYS H 3.500 . 4.000 3.231 3.231 3.231 . 0 0 "[ ]" 3
18 1 2 LYS HA 1 3 CYS H 3.500 . 4.000 2.555 2.555 2.555 . 0 0 "[ ]" 3
19 1 3 CYS HA 1 4 ASN H 3.500 . 4.000 2.090 2.090 2.090 . 0 0 "[ ]" 3
20 1 4 ASN HA 1 5 LYS H 3.500 . 4.000 3.114 3.114 3.114 . 0 0 "[ ]" 3
21 1 5 LYS HA 1 6 LEU H 3.500 . 4.000 2.257 2.257 2.257 . 0 0 "[ ]" 3
22 1 9 LEU HA 1 10 PHE H 3.500 . 4.000 3.139 3.139 3.139 . 0 0 "[ ]" 3
23 1 10 PHE HA 1 11 TYR H 3.500 . 4.000 2.355 2.355 2.355 . 0 0 "[ ]" 3
24 1 11 TYR HA 1 12 LYS H 3.500 . 4.000 2.339 2.339 2.339 . 0 0 "[ ]" 3
25 1 12 LYS HA 1 13 THR H 3.500 . 4.000 2.242 2.242 2.242 . 0 0 "[ ]" 3
26 1 13 THR HA 1 14 CYS H 3.500 . 4.000 2.225 2.225 2.225 . 0 0 "[ ]" 3
27 1 16 ALA HA 1 17 GLY H 3.500 . 4.000 3.027 3.027 3.027 . 0 0 "[ ]" 3
28 1 17 GLY QA 1 18 LYS H 3.500 . 4.600 2.913 2.913 2.913 . 0 0 "[ ]" 3
29 1 18 LYS HA 1 19 ASN H 3.500 . 4.000 1.938 1.938 1.938 . 0 0 "[ ]" 3
30 1 19 ASN HA 1 20 LEU H 3.500 . 4.000 3.761 3.761 3.761 . 0 0 "[ ]" 3
31 1 20 LEU HA 1 21 CYS H 3.500 . 4.000 2.736 2.736 2.736 . 0 0 "[ ]" 3
32 1 21 CYS HA 1 22 TYR H 3.500 . 4.000 2.083 2.083 2.083 . 0 0 "[ ]" 3
33 1 22 TYR HA 1 23 LYS H 3.500 . 4.000 2.119 2.119 2.119 . 0 0 "[ ]" 3
34 1 23 LYS HA 1 24 MET H 3.500 . 4.000 2.147 2.147 2.147 . 0 0 "[ ]" 3
35 1 24 MET HA 1 25 PHE H 3.500 . 4.000 2.130 2.130 2.130 . 0 0 "[ ]" 3
36 1 25 PHE HA 1 26 MET H 3.500 . 4.000 2.878 2.878 2.878 . 0 0 "[ ]" 3
37 1 26 MET HA 1 27 VAL H 3.500 . 4.000 2.369 2.369 2.369 . 0 0 "[ ]" 3
38 1 27 VAL HA 1 28 SER H 3.500 . 4.000 3.495 3.495 3.495 . 0 0 "[ ]" 3
39 1 29 ASN HA 1 30 LEU H 3.500 . 4.000 2.736 2.736 2.736 . 0 0 "[ ]" 3
40 1 30 LEU HA 1 31 THR H 3.500 . 4.000 3.243 3.243 3.243 . 0 0 "[ ]" 3
41 1 31 THR HA 1 32 VAL H 3.500 . 4.000 2.839 2.839 2.839 . 0 0 "[ ]" 3
42 1 34 VAL HA 1 35 LYS H 3.500 . 4.000 3.763 3.763 3.763 . 0 0 "[ ]" 3
43 1 35 LYS HA 1 36 ARG H 3.500 . 4.000 2.598 2.598 2.598 . 0 0 "[ ]" 3
44 1 36 ARG HA 1 37 GLY H 3.500 . 4.000 2.347 2.347 2.347 . 0 0 "[ ]" 3
45 1 37 GLY QA 1 38 CYS H 3.500 . 4.600 2.287 2.287 2.287 . 0 0 "[ ]" 3
46 1 38 CYS HA 1 39 ILE H 3.500 . 4.000 2.692 2.692 2.692 . 0 0 "[ ]" 3
47 1 39 ILE HA 1 40 ASP H 3.500 . 4.000 2.299 2.299 2.299 . 0 0 "[ ]" 3
48 1 40 ASP HA 1 41 VAL H 3.500 . 4.000 3.530 3.530 3.530 . 0 0 "[ ]" 3
49 1 41 VAL HA 1 42 CYS H 3.500 . 4.000 2.220 2.220 2.220 . 0 0 "[ ]" 3
50 1 44 LYS HA 1 45 ASN H 3.500 . 4.000 2.563 2.563 2.563 . 0 0 "[ ]" 3
51 1 45 ASN HA 1 46 SER H 3.500 . 4.000 2.317 2.317 2.317 . 0 0 "[ ]" 3
52 1 46 SER HA 1 47 ALA H 3.500 . 4.000 2.532 2.532 2.532 . 0 0 "[ ]" 3
53 1 47 ALA HA 1 48 LEU H 3.500 . 4.000 3.019 3.019 3.019 . 0 0 "[ ]" 3
54 1 48 LEU HA 1 49 VAL H 3.500 . 4.000 3.530 3.530 3.530 . 0 0 "[ ]" 3
55 1 49 VAL HA 1 50 LYS H 3.500 . 4.000 2.079 2.079 2.079 . 0 0 "[ ]" 3
56 1 50 LYS HA 1 51 TYR H 3.500 . 4.000 2.211 2.211 2.211 . 0 0 "[ ]" 3
57 1 51 TYR HA 1 52 VAL H 3.500 . 4.000 2.209 2.209 2.209 . 0 0 "[ ]" 3
58 1 52 VAL HA 1 53 CYS H 3.500 . 4.000 2.274 2.274 2.274 . 0 0 "[ ]" 3
59 1 53 CYS HA 1 54 CYS H 3.500 . 4.000 2.409 2.409 2.409 . 0 0 "[ ]" 3
60 1 54 CYS HA 1 55 ASN H 3.500 . 4.000 2.320 2.320 2.320 . 0 0 "[ ]" 3
61 1 55 ASN HA 1 56 THR H 3.500 . 4.000 3.020 3.020 3.020 . 0 0 "[ ]" 3
62 1 56 THR HA 1 57 ASP H 3.500 . 4.000 2.717 2.717 2.717 . 0 0 "[ ]" 3
63 1 57 ASP HA 1 58 ARG H 3.500 . 4.000 3.466 3.466 3.466 . 0 0 "[ ]" 3
64 1 58 ARG HA 1 59 CYS H 3.500 . 4.000 3.041 3.041 3.041 . 0 0 "[ ]" 3
65 1 59 CYS HA 1 60 ASN H 3.500 . 4.000 3.808 3.808 3.808 . 0 0 "[ ]" 3
66 1 3 CYS QB 1 4 ASN H 3.500 . 4.600 3.668 3.668 3.668 . 0 0 "[ ]" 3
67 1 4 ASN HB3 1 5 LYS H 4.000 . 4.600 4.528 4.528 4.528 . 0 0 "[ ]" 3
68 1 4 ASN HB2 1 5 LYS H 3.500 . 4.000 4.115 4.115 4.115 0.115 1 0 "[ ]" 3
69 1 10 PHE QB 1 11 TYR H 3.500 . 4.600 2.799 2.799 2.799 . 0 0 "[ ]" 3
70 1 25 PHE HB3 1 26 MET H 4.000 . 4.600 1.989 1.989 1.989 . 0 0 "[ ]" 3
71 1 25 PHE HB2 1 26 MET H 3.500 . 4.000 2.917 2.917 2.917 . 0 0 "[ ]" 3
72 1 38 CYS QB 1 39 ILE H 3.500 . 4.600 2.509 2.509 2.509 . 0 0 "[ ]" 3
73 1 45 ASN QB 1 46 SER H 3.500 . 4.600 2.638 2.638 2.638 . 0 0 "[ ]" 3
74 1 51 TYR QB 1 52 VAL H 3.500 . 4.600 3.917 3.917 3.917 . 0 0 "[ ]" 3
75 1 53 CYS QB 1 54 CYS H 3.500 . 4.600 2.815 2.815 2.815 . 0 0 "[ ]" 3
76 1 54 CYS QB 1 55 ASN H 3.500 . 4.600 2.571 2.571 2.571 . 0 0 "[ ]" 3
77 1 57 ASP HB3 1 58 ARG H 3.500 . 4.000 3.840 3.840 3.840 . 0 0 "[ ]" 3
78 1 57 ASP HB2 1 58 ARG H 4.000 . 4.600 3.319 3.319 3.319 . 0 0 "[ ]" 3
79 1 19 ASN QB 1 20 LEU H 4.000 . 5.200 2.899 2.899 2.899 . 0 0 "[ ]" 3
80 1 11 TYR QB 1 12 LYS H 3.500 . 4.600 3.121 3.121 3.121 . 0 0 "[ ]" 3
81 1 5 LYS QB 1 6 LEU H 2.500 . 3.300 3.074 3.074 3.074 . 0 0 "[ ]" 3
82 1 50 LYS HB3 1 51 TYR H 3.500 . 4.000 4.116 4.116 4.116 0.116 1 0 "[ ]" 3
83 1 50 LYS HB2 1 51 TYR H 4.000 . 4.600 4.371 4.371 4.371 . 0 0 "[ ]" 3
84 1 48 LEU QB 1 49 VAL H 3.500 . 4.600 2.782 2.782 2.782 . 0 0 "[ ]" 3
85 1 12 LYS HB3 1 13 THR H 2.500 . 2.700 2.182 2.182 2.182 . 0 0 "[ ]" 3
86 1 12 LYS HB2 1 13 THR H 3.500 . 4.000 3.554 3.554 3.554 . 0 0 "[ ]" 3
87 1 44 LYS QB 1 45 ASN H 3.500 . 4.600 1.760 1.760 1.760 0.040 1 0 "[ ]" 3
88 1 1 ARG HB3 1 2 LYS H 3.500 . 4.000 2.005 2.005 2.005 . 0 0 "[ ]" 3
89 1 1 ARG HB2 1 2 LYS H 4.000 . 4.600 2.351 2.351 2.351 . 0 0 "[ ]" 3
90 1 56 THR HB 1 57 ASP H 2.500 . 2.700 2.072 2.072 2.072 . 0 0 "[ ]" 3
91 1 59 CYS HB3 1 60 ASN H 3.500 . 4.000 3.955 3.955 3.955 . 0 0 "[ ]" 3
92 1 59 CYS HB2 1 60 ASN H 4.000 . 4.600 2.389 2.389 2.389 . 0 0 "[ ]" 3
93 1 22 TYR QB 1 23 LYS H 3.500 . 4.600 2.775 2.775 2.775 . 0 0 "[ ]" 3
94 1 6 LEU QB 1 7 VAL H 3.500 . 4.600 2.301 2.301 2.301 . 0 0 "[ ]" 3
95 1 13 THR HB 1 14 CYS H 4.000 . 4.600 2.599 2.599 2.599 . 0 0 "[ ]" 3
96 1 26 MET HB2 1 27 VAL H 3.500 . 4.000 3.738 3.738 3.738 . 0 0 "[ ]" 3
97 1 34 VAL HB 1 35 LYS H 3.500 . 4.000 2.143 2.143 2.143 . 0 0 "[ ]" 3
98 1 39 ILE HB 1 40 ASP H 3.500 . 4.000 3.883 3.883 3.883 . 0 0 "[ ]" 3
99 1 52 VAL HB 1 53 CYS H 4.000 . 6.000 4.153 4.153 4.153 . 0 0 "[ ]" 3
100 1 46 SER QB 1 47 ALA H 3.500 . 4.600 2.486 2.486 2.486 . 0 0 "[ ]" 3
101 1 49 VAL HB 1 50 LYS H 3.500 . 4.000 2.867 2.867 2.867 . 0 0 "[ ]" 3
102 1 28 SER QB 1 29 ASN H 4.000 . 5.200 3.757 3.757 3.757 . 0 0 "[ ]" 3
103 1 52 VAL QG 1 53 CYS H 4.000 . 5.600 3.797 3.797 3.797 . 0 0 "[ ]" 3
104 1 24 MET ME 1 25 PHE H 3.500 . 5.000 3.661 3.661 3.661 . 0 0 "[ ]" 3
105 1 1 ARG H1 1 1 ARG HA 3.500 . 4.600 2.812 2.812 2.812 . 0 0 "[ ]" 3
106 1 32 VAL H 1 32 VAL HA 2.500 . 2.700 2.769 2.769 2.769 0.069 1 0 "[ ]" 3
107 1 1 ARG H1 1 1 ARG QB 3.500 . 4.600 3.137 3.137 3.137 . 0 0 "[ ]" 3
108 1 2 LYS H 1 2 LYS HB3 4.000 . 4.600 3.709 3.709 3.709 . 0 0 "[ ]" 3
109 1 2 LYS H 1 2 LYS HB2 3.500 . 4.000 3.808 3.808 3.808 . 0 0 "[ ]" 3
110 1 3 CYS H 1 3 CYS HB3 3.500 . 4.000 3.699 3.699 3.699 . 0 0 "[ ]" 3
111 1 3 CYS H 1 3 CYS HB2 4.000 . 4.600 2.969 2.969 2.969 . 0 0 "[ ]" 3
112 1 4 ASN H 1 4 ASN QB 3.500 . 4.600 2.544 2.544 2.544 . 0 0 "[ ]" 3
113 1 5 LYS H 1 5 LYS QB 3.500 . 4.600 2.694 2.694 2.694 . 0 0 "[ ]" 3
114 1 6 LEU H 1 6 LEU QB 3.500 . 4.600 2.727 2.727 2.727 . 0 0 "[ ]" 3
115 1 7 VAL H 1 7 VAL HB 3.500 . 4.000 3.230 3.230 3.230 . 0 0 "[ ]" 3
116 1 9 LEU H 1 9 LEU HB3 2.500 . 2.700 2.701 2.701 2.701 0.001 1 0 "[ ]" 3
117 1 9 LEU H 1 9 LEU HB2 3.500 . 4.000 3.801 3.801 3.801 . 0 0 "[ ]" 3
118 1 10 PHE H 1 10 PHE QB 3.500 . 4.600 2.298 2.298 2.298 . 0 0 "[ ]" 3
119 1 11 TYR H 1 11 TYR HB3 4.000 . 4.600 3.411 3.411 3.411 . 0 0 "[ ]" 3
120 1 11 TYR H 1 11 TYR HB2 3.500 . 4.000 3.904 3.904 3.904 . 0 0 "[ ]" 3
121 1 13 THR H 1 13 THR HB 3.500 . 4.000 3.820 3.820 3.820 . 0 0 "[ ]" 3
122 1 14 CYS H 1 14 CYS QB 3.500 . 4.600 2.501 2.501 2.501 . 0 0 "[ ]" 3
123 1 18 LYS H 1 18 LYS QB 3.500 . 4.600 2.797 2.797 2.797 . 0 0 "[ ]" 3
124 1 19 ASN H 1 19 ASN QB 3.500 . 4.600 2.367 2.367 2.367 . 0 0 "[ ]" 3
125 1 20 LEU H 1 20 LEU QB 3.500 . 4.600 3.293 3.293 3.293 . 0 0 "[ ]" 3
126 1 21 CYS H 1 21 CYS QB 3.500 . 4.600 2.666 2.666 2.666 . 0 0 "[ ]" 3
127 1 22 TYR H 1 22 TYR HB3 3.500 . 4.000 3.191 3.191 3.191 . 0 0 "[ ]" 3
128 1 22 TYR H 1 22 TYR HB2 4.000 . 4.600 4.009 4.009 4.009 . 0 0 "[ ]" 3
129 1 24 MET H 1 24 MET QB 3.500 . 4.600 2.312 2.312 2.312 . 0 0 "[ ]" 3
130 1 25 PHE H 1 25 PHE QB 3.500 . 4.600 2.821 2.821 2.821 . 0 0 "[ ]" 3
131 1 26 MET H 1 26 MET QB 3.500 . 4.600 2.698 2.698 2.698 . 0 0 "[ ]" 3
132 1 27 VAL H 1 27 VAL HB 2.500 . 2.700 2.514 2.514 2.514 . 0 0 "[ ]" 3
133 1 28 SER H 1 28 SER QB 3.500 . 4.600 2.593 2.593 2.593 . 0 0 "[ ]" 3
134 1 29 ASN H 1 29 ASN QB 3.500 . 4.600 2.700 2.700 2.700 . 0 0 "[ ]" 3
135 1 30 LEU H 1 30 LEU QB 3.500 . 4.600 1.923 1.923 1.923 . 0 0 "[ ]" 3
136 1 31 THR H 1 31 THR HB 3.500 . 4.000 3.542 3.542 3.542 . 0 0 "[ ]" 3
137 1 32 VAL H 1 32 VAL HB 3.500 . 4.000 3.202 3.202 3.202 . 0 0 "[ ]" 3
138 1 34 VAL H 1 34 VAL HB 4.000 . 6.000 3.126 3.126 3.126 . 0 0 "[ ]" 3
139 1 35 LYS H 1 35 LYS QB 3.500 . 4.600 2.666 2.666 2.666 . 0 0 "[ ]" 3
140 1 38 CYS H 1 38 CYS QB 3.500 . 4.600 2.097 2.097 2.097 . 0 0 "[ ]" 3
141 1 39 ILE H 1 39 ILE HB 3.500 . 4.000 2.807 2.807 2.807 . 0 0 "[ ]" 3
142 1 40 ASP H 1 40 ASP QB 3.500 . 4.600 2.469 2.469 2.469 . 0 0 "[ ]" 3
143 1 41 VAL H 1 41 VAL HB 3.500 . 4.000 3.724 3.724 3.724 . 0 0 "[ ]" 3
144 1 42 CYS H 1 42 CYS HB3 2.500 . 2.700 2.653 2.653 2.653 . 0 0 "[ ]" 3
145 1 42 CYS H 1 42 CYS HB2 3.500 . 4.000 3.045 3.045 3.045 . 0 0 "[ ]" 3
146 1 44 LYS H 1 44 LYS QB 3.500 . 4.600 2.605 2.605 2.605 . 0 0 "[ ]" 3
147 1 45 ASN H 1 45 ASN QB 3.500 . 4.600 3.208 3.208 3.208 . 0 0 "[ ]" 3
148 1 46 SER H 1 46 SER QB 3.500 . 4.600 2.230 2.230 2.230 . 0 0 "[ ]" 3
149 1 47 ALA H 1 47 ALA MB 2.500 . 3.300 2.208 2.208 2.208 . 0 0 "[ ]" 3
150 1 48 LEU H 1 48 LEU QB 3.500 . 4.600 2.572 2.572 2.572 . 0 0 "[ ]" 3
151 1 49 VAL H 1 49 VAL HB 3.500 . 4.000 3.835 3.835 3.835 . 0 0 "[ ]" 3
152 1 50 LYS H 1 50 LYS QB 3.500 . 4.600 2.073 2.073 2.073 . 0 0 "[ ]" 3
153 1 51 TYR H 1 51 TYR QB 3.500 . 4.600 2.204 2.204 2.204 . 0 0 "[ ]" 3
154 1 52 VAL H 1 52 VAL HB 3.500 . 4.000 3.640 3.640 3.640 . 0 0 "[ ]" 3
155 1 53 CYS H 1 53 CYS QB 3.500 . 4.600 2.471 2.471 2.471 . 0 0 "[ ]" 3
156 1 55 ASN H 1 55 ASN QB 3.500 . 4.600 2.563 2.563 2.563 . 0 0 "[ ]" 3
157 1 56 THR H 1 56 THR HB 3.500 . 4.000 3.709 3.709 3.709 . 0 0 "[ ]" 3
158 1 57 ASP H 1 57 ASP QB 3.500 . 4.600 2.472 2.472 2.472 . 0 0 "[ ]" 3
159 1 58 ARG H 1 58 ARG HB3 3.500 . 4.000 3.849 3.849 3.849 . 0 0 "[ ]" 3
160 1 58 ARG H 1 58 ARG HB2 4.000 . 4.600 2.818 2.818 2.818 . 0 0 "[ ]" 3
161 1 59 CYS H 1 59 CYS QB 3.500 . 4.600 3.082 3.082 3.082 . 0 0 "[ ]" 3
162 1 60 ASN H 1 60 ASN QB 3.500 . 4.600 3.055 3.055 3.055 . 0 0 "[ ]" 3
163 1 39 ILE H 1 39 ILE HG13 3.500 . 4.000 3.879 3.879 3.879 . 0 0 "[ ]" 3
164 1 39 ILE H 1 39 ILE HG12 4.000 . 4.600 4.568 4.568 4.568 . 0 0 "[ ]" 3
165 1 50 LYS H 1 50 LYS QG 4.000 . 5.200 3.213 3.213 3.213 . 0 0 "[ ]" 3
166 1 1 ARG H1 1 1 ARG QG 3.500 . 4.600 3.372 3.372 3.372 . 0 0 "[ ]" 3
167 1 7 VAL H 1 7 VAL QG 3.500 . 5.000 2.193 2.193 2.193 . 0 0 "[ ]" 3
168 1 20 LEU H 1 20 LEU HG 3.500 . 4.000 2.841 2.841 2.841 . 0 0 "[ ]" 3
169 1 27 VAL H 1 27 VAL QG 3.500 . 5.000 2.689 2.689 2.689 . 0 0 "[ ]" 3
170 1 35 LYS H 1 35 LYS QG 3.500 . 4.600 3.797 3.797 3.797 . 0 0 "[ ]" 3
171 1 49 VAL H 1 49 VAL QG 3.500 . 5.000 2.287 2.287 2.287 . 0 0 "[ ]" 3
172 1 52 VAL H 1 52 VAL QG 3.500 . 5.000 1.983 1.983 1.983 . 0 0 "[ ]" 3
173 1 6 LEU H 1 6 LEU HG 3.500 . 4.000 4.056 4.056 4.056 0.056 1 0 "[ ]" 3
174 1 2 LYS H 1 2 LYS QG 3.500 . 4.600 2.434 2.434 2.434 . 0 0 "[ ]" 3
175 1 9 LEU H 1 9 LEU HG 3.500 . 4.000 2.880 2.880 2.880 . 0 0 "[ ]" 3
176 1 23 LYS H 1 23 LYS QG 4.000 . 5.200 2.220 2.220 2.220 . 0 0 "[ ]" 3
177 1 30 LEU H 1 30 LEU HG 3.500 . 4.000 2.569 2.569 2.569 . 0 0 "[ ]" 3
178 1 41 VAL H 1 41 VAL QG 3.500 . 5.000 2.338 2.338 2.338 . 0 0 "[ ]" 3
179 1 13 THR H 1 13 THR HG1 3.500 . 5.000 2.375 2.375 2.375 . 0 0 "[ ]" 3
180 1 24 MET H 1 24 MET QG 3.500 . 4.600 4.074 4.074 4.074 . 0 0 "[ ]" 3
181 1 39 ILE H 1 39 ILE MG 3.500 . 5.000 3.728 3.728 3.728 . 0 0 "[ ]" 3
182 1 5 LYS H 1 5 LYS QG 3.500 . 4.600 4.352 4.352 4.352 . 0 0 "[ ]" 3
183 1 12 LYS H 1 12 LYS QG 3.500 . 4.600 4.428 4.428 4.428 . 0 0 "[ ]" 3
184 1 26 MET H 1 26 MET QG 3.500 . 4.600 3.365 3.365 3.365 . 0 0 "[ ]" 3
185 1 31 THR H 1 31 THR HG1 3.500 . 5.000 2.438 2.438 2.438 . 0 0 "[ ]" 3
186 1 44 LYS H 1 44 LYS QG 3.500 . 4.600 2.713 2.713 2.713 . 0 0 "[ ]" 3
187 1 56 THR H 1 56 THR HG1 3.500 . 5.000 2.339 2.339 2.339 . 0 0 "[ ]" 3
188 1 34 VAL H 1 34 VAL QG 3.500 . 5.000 3.139 3.139 3.139 . 0 0 "[ ]" 3
189 1 58 ARG H 1 58 ARG QG 3.500 . 4.600 2.480 2.480 2.480 . 0 0 "[ ]" 3
190 1 18 LYS H 1 18 LYS QG 3.500 . 4.600 4.080 4.080 4.080 . 0 0 "[ ]" 3
191 1 32 VAL H 1 32 VAL QG 3.500 . 5.000 3.381 3.381 3.381 . 0 0 "[ ]" 3
192 1 48 LEU H 1 48 LEU HG 3.500 . 4.000 3.138 3.138 3.138 . 0 0 "[ ]" 3
193 1 1 ARG H1 1 1 ARG QD 3.500 . 4.600 5.012 5.012 5.012 0.412 1 0 "[ ]" 3
194 1 2 LYS H 1 2 LYS QD 3.500 . 4.600 3.739 3.739 3.739 . 0 0 "[ ]" 3
195 1 5 LYS H 1 5 LYS QD 3.500 . 4.600 3.669 3.669 3.669 . 0 0 "[ ]" 3
196 1 6 LEU H 1 6 LEU QD 3.500 . 5.000 2.807 2.807 2.807 . 0 0 "[ ]" 3
197 1 9 LEU H 1 9 LEU MD1 3.500 . 5.000 4.219 4.219 4.219 . 0 0 "[ ]" 3
198 1 9 LEU H 1 9 LEU MD2 4.000 . 5.600 3.525 3.525 3.525 . 0 0 "[ ]" 3
199 1 12 LYS H 1 12 LYS QD 3.500 . 4.600 3.923 3.923 3.923 . 0 0 "[ ]" 3
200 1 18 LYS H 1 18 LYS QD 3.500 . 4.600 3.299 3.299 3.299 . 0 0 "[ ]" 3
201 1 20 LEU H 1 20 LEU MD1 3.500 . 5.000 4.360 4.360 4.360 . 0 0 "[ ]" 3
202 1 20 LEU H 1 20 LEU MD2 4.000 . 5.600 3.544 3.544 3.544 . 0 0 "[ ]" 3
203 1 23 LYS H 1 23 LYS QD 3.500 . 4.600 3.962 3.962 3.962 . 0 0 "[ ]" 3
204 1 30 LEU H 1 30 LEU MD1 4.000 . 5.600 3.293 3.293 3.293 . 0 0 "[ ]" 3
205 1 30 LEU H 1 30 LEU MD2 3.500 . 5.000 3.576 3.576 3.576 . 0 0 "[ ]" 3
206 1 35 LYS H 1 35 LYS QD 3.500 . 4.600 4.214 4.214 4.214 . 0 0 "[ ]" 3
207 1 39 ILE H 1 39 ILE MD 4.500 . 6.100 4.770 4.770 4.770 . 0 0 "[ ]" 3
208 1 44 LYS H 1 44 LYS QD 3.500 . 4.600 4.620 4.620 4.620 0.020 1 0 "[ ]" 3
209 1 48 LEU H 1 48 LEU QD 3.500 . 5.000 3.597 3.597 3.597 . 0 0 "[ ]" 3
210 1 58 ARG H 1 58 ARG QD 4.000 . 5.200 4.132 4.132 4.132 . 0 0 "[ ]" 3
211 1 50 LYS H 1 50 LYS QD 3.500 . 4.600 4.227 4.227 4.227 . 0 0 "[ ]" 3
212 1 4 ASN H 1 4 ASN QD 4.500 . 5.700 4.078 4.078 4.078 . 0 0 "[ ]" 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 28
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.662
_Distance_constraint_stats_list.Viol_max 0.392
_Distance_constraint_stats_list.Viol_rms 0.0790
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0236
_Distance_constraint_stats_list.Viol_average_violations_only 0.1323
_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 CYS 0.000 0.000 . 0 "[ ]"
1 12 LYS 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.000 0.000 . 0 "[ ]"
1 21 CYS 0.392 0.392 1 0 "[ ]"
1 22 TYR 0.000 0.000 . 0 "[ ]"
1 23 LYS 0.224 0.123 1 0 "[ ]"
1 24 MET 0.045 0.041 1 0 "[ ]"
1 25 PHE 0.000 0.000 . 0 "[ ]"
1 35 LYS 0.045 0.041 1 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 39 ILE 0.000 0.000 . 0 "[ ]"
1 50 LYS 0.000 0.000 . 0 "[ ]"
1 52 VAL 0.224 0.123 1 0 "[ ]"
1 54 CYS 0.392 0.392 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 CYS N 1 12 LYS O 2.700 2.200 3.000 2.688 2.688 2.688 . 0 0 "[ ]" 4
2 1 3 CYS O 1 12 LYS N 2.700 2.200 3.000 2.799 2.799 2.799 . 0 0 "[ ]" 4
3 1 20 LEU O 1 39 ILE N 2.700 2.200 3.000 2.990 2.990 2.990 . 0 0 "[ ]" 4
4 1 20 LEU N 1 39 ILE O 2.700 2.200 3.000 2.953 2.953 2.953 . 0 0 "[ ]" 4
5 1 22 TYR O 1 37 GLY N 2.700 2.200 3.000 2.995 2.995 2.995 . 0 0 "[ ]" 4
6 1 22 TYR N 1 37 GLY O 2.700 2.200 3.000 2.931 2.931 2.931 . 0 0 "[ ]" 4
7 1 24 MET O 1 35 LYS N 2.700 2.200 3.000 2.851 2.851 2.851 . 0 0 "[ ]" 4
8 1 24 MET N 1 35 LYS O 2.700 2.200 3.000 3.041 3.041 3.041 0.041 1 0 "[ ]" 4
9 1 21 CYS N 1 54 CYS O 2.700 2.200 3.000 3.392 3.392 3.392 0.392 1 0 "[ ]" 4
10 1 21 CYS O 1 54 CYS N 2.700 2.200 3.000 2.937 2.937 2.937 . 0 0 "[ ]" 4
11 1 23 LYS N 1 52 VAL O 2.700 2.200 3.000 3.101 3.101 3.101 0.101 1 0 "[ ]" 4
12 1 23 LYS O 1 52 VAL N 2.700 2.200 3.000 3.123 3.123 3.123 0.123 1 0 "[ ]" 4
13 1 25 PHE N 1 50 LYS O 2.700 2.200 3.000 2.865 2.865 2.865 . 0 0 "[ ]" 4
14 1 25 PHE O 1 50 LYS N 2.700 2.200 3.000 2.877 2.877 2.877 . 0 0 "[ ]" 4
15 1 3 CYS H 1 12 LYS O 2.000 . 2.500 1.958 1.958 1.958 . 0 0 "[ ]" 4
16 1 3 CYS O 1 12 LYS H 2.000 . 2.500 1.812 1.812 1.812 . 0 0 "[ ]" 4
17 1 20 LEU O 1 39 ILE H 2.000 . 2.500 2.225 2.225 2.225 . 0 0 "[ ]" 4
18 1 20 LEU H 1 39 ILE O 2.000 . 2.500 1.981 1.981 1.981 . 0 0 "[ ]" 4
19 1 22 TYR O 1 37 GLY H 2.000 . 2.500 2.065 2.065 2.065 . 0 0 "[ ]" 4
20 1 22 TYR H 1 37 GLY O 2.000 . 2.500 1.988 1.988 1.988 . 0 0 "[ ]" 4
21 1 24 MET O 1 35 LYS H 2.000 . 2.500 2.024 2.024 2.024 . 0 0 "[ ]" 4
22 1 24 MET H 1 35 LYS O 2.000 . 2.500 2.504 2.504 2.504 0.004 1 0 "[ ]" 4
23 1 21 CYS H 1 54 CYS O 2.000 . 2.500 2.410 2.410 2.410 . 0 0 "[ ]" 4
24 1 21 CYS O 1 54 CYS H 2.000 . 2.500 2.180 2.180 2.180 . 0 0 "[ ]" 4
25 1 23 LYS H 1 52 VAL O 2.000 . 2.500 2.152 2.152 2.152 . 0 0 "[ ]" 4
26 1 23 LYS O 1 52 VAL H 2.000 . 2.500 2.124 2.124 2.124 . 0 0 "[ ]" 4
27 1 25 PHE H 1 50 LYS O 2.000 . 2.500 1.921 1.921 1.921 . 0 0 "[ ]" 4
28 1 25 PHE O 1 50 LYS H 2.000 . 2.500 1.892 1.892 1.892 . 0 0 "[ ]" 4
stop_
save_
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