NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
399100 |
1txa   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1txa
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 5
_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 27 CYS 0.000 0.000 . 0 "[ ]"
1 31 CYS 0.000 0.000 . 0 "[ ]"
1 42 CYS 0.000 0.000 . 0 "[ ]"
1 46 CYS 0.000 0.000 . 0 "[ ]"
1 57 CYS 0.000 0.000 . 0 "[ ]"
1 58 CYS 0.000 0.000 . 0 "[ ]"
1 63 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 . 2.100 1.996 1.996 1.996 . 0 0 "[ ]" 1
2 1 14 CYS SG 1 42 CYS SG 2.000 . 2.100 2.026 2.026 2.026 . 0 0 "[ ]" 1
3 1 27 CYS SG 1 31 CYS SG 2.000 . 2.100 2.035 2.035 2.035 . 0 0 "[ ]" 1
4 1 46 CYS SG 1 57 CYS SG 2.000 . 2.100 1.988 1.988 1.988 . 0 0 "[ ]" 1
5 1 58 CYS SG 1 63 CYS SG 2.000 . 2.100 1.993 1.993 1.993 . 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 101
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 4.744
_Distance_constraint_stats_list.Viol_max 2.017
_Distance_constraint_stats_list.Viol_rms 0.2613
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0470
_Distance_constraint_stats_list.Viol_average_violations_only 0.6778
_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 2 LYS 0.104 0.104 1 0 "[ ]"
1 3 CYS 0.035 0.035 1 0 "[ ]"
1 4 TYR 0.000 0.000 . 0 "[ ]"
1 5 VAL 0.000 0.000 . 0 "[ ]"
1 12 GLN 0.035 0.035 1 0 "[ ]"
1 13 THR 0.104 0.104 1 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 16 ASP 1.136 1.136 1 1 [+]
1 17 GLY 0.000 0.000 . 0 "[ ]"
1 18 GLN 1.136 1.136 1 1 [+]
1 19 ASP 0.000 0.000 . 0 "[ ]"
1 20 ILE 0.000 0.000 . 0 "[ ]"
1 21 CYS 0.000 0.000 . 0 "[ ]"
1 22 TYR 0.000 0.000 . 0 "[ ]"
1 23 THR 2.017 2.017 1 1 [+]
1 24 LYS 0.000 0.000 . 0 "[ ]"
1 25 THR 0.120 0.120 1 0 "[ ]"
1 26 TRP 1.276 1.276 1 1 [+]
1 30 PHE 0.056 0.056 1 0 "[ ]"
1 32 SER 0.056 0.056 1 0 "[ ]"
1 33 SER 0.000 0.000 . 0 "[ ]"
1 35 GLY 0.000 0.000 . 0 "[ ]"
1 38 ILE 1.276 1.276 1 1 [+]
1 39 ASP 0.120 0.120 1 0 "[ ]"
1 40 LEU 0.000 0.000 . 0 "[ ]"
1 41 GLY 0.000 0.000 . 0 "[ ]"
1 42 CYS 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 45 THR 0.000 0.000 . 0 "[ ]"
1 53 VAL 0.000 0.000 . 0 "[ ]"
1 54 ASP 0.000 0.000 . 0 "[ ]"
1 55 ILE 0.000 0.000 . 0 "[ ]"
1 56 LYS 0.000 0.000 . 0 "[ ]"
1 57 CYS 2.017 2.017 1 1 [+]
1 58 CYS 0.000 0.000 . 0 "[ ]"
1 59 SER 0.000 0.000 . 0 "[ ]"
1 61 ASP 0.000 0.000 . 0 "[ ]"
1 62 ASN 0.000 0.000 . 0 "[ ]"
1 66 PHE 0.000 0.000 . 0 "[ ]"
1 68 THR 0.000 0.000 . 0 "[ ]"
1 69 TRP 0.000 0.000 . 0 "[ ]"
1 71 ARG 0.000 0.000 . 0 "[ ]"
1 72 LYS 0.000 0.000 . 0 "[ ]"
1 73 HIS 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 23 THR HB 1 56 LYS QB 4.500 . 6.000 4.664 4.664 4.664 . 0 0 "[ ]" 2
2 1 23 THR HB 1 57 CYS QB 4.500 . 6.000 8.017 8.017 8.017 2.017 1 1 [+] 2
3 1 30 PHE H 1 33 SER H 4.500 . 6.000 4.754 4.754 4.754 . 0 0 "[ ]" 2
4 1 24 LYS H 1 39 ASP H 4.500 . 5.000 3.078 3.078 3.078 . 0 0 "[ ]" 2
5 1 22 TYR H 1 41 GLY H 3.500 . 4.100 2.961 2.961 2.961 . 0 0 "[ ]" 2
6 1 21 CYS H 1 43 ALA H 4.500 . 5.000 4.895 4.895 4.895 . 0 0 "[ ]" 2
7 1 30 PHE H 1 32 SER H 3.500 . 4.000 4.056 4.056 4.056 0.056 1 0 "[ ]" 2
8 1 23 THR H 1 56 LYS H 4.500 . 5.000 3.055 3.055 3.055 . 0 0 "[ ]" 2
9 1 25 THR H 1 54 ASP H 3.500 . 4.000 3.037 3.037 3.037 . 0 0 "[ ]" 2
10 1 21 CYS H 1 58 CYS H 3.500 . 4.000 2.764 2.764 2.764 . 0 0 "[ ]" 2
11 1 71 ARG H 1 73 HIS H 4.500 . 5.000 2.160 2.160 2.160 . 0 0 "[ ]" 2
12 1 17 GLY H 1 19 ASP H 4.500 . 5.000 4.743 4.743 4.743 . 0 0 "[ ]" 2
13 1 2 LYS H 1 13 THR H 4.500 . 5.000 3.090 3.090 3.090 . 0 0 "[ ]" 2
14 1 2 LYS H 1 14 CYS H 4.500 . 5.000 4.777 4.777 4.777 . 0 0 "[ ]" 2
15 1 33 SER HA 1 35 GLY H 4.500 . 6.000 3.764 3.764 3.764 . 0 0 "[ ]" 2
16 1 24 LYS H 1 40 LEU HA 3.500 . 4.000 3.136 3.136 3.136 . 0 0 "[ ]" 2
17 1 24 LYS H 1 55 ILE HA 4.500 . 5.000 4.763 4.763 4.763 . 0 0 "[ ]" 2
18 1 22 TYR H 1 42 CYS HA 3.500 . 4.000 3.910 3.910 3.910 . 0 0 "[ ]" 2
19 1 23 THR HA 1 41 GLY H 5.000 . 5.500 3.722 3.722 3.722 . 0 0 "[ ]" 2
20 1 25 THR HA 1 39 ASP H 3.500 . 4.000 4.120 4.120 4.120 0.120 1 0 "[ ]" 2
21 1 26 TRP H 1 38 ILE HA 3.500 . 4.000 5.276 5.276 5.276 1.276 1 1 [+] 2
22 1 25 THR H 1 55 ILE HA 4.500 . 5.100 3.619 3.619 3.619 . 0 0 "[ ]" 2
23 1 24 LYS HA 1 56 LYS H 3.500 . 4.000 3.476 3.476 3.476 . 0 0 "[ ]" 2
24 1 23 THR H 1 57 CYS HA 3.500 . 4.000 3.500 3.500 3.500 . 0 0 "[ ]" 2
25 1 22 TYR HA 1 58 CYS H 3.500 . 4.100 3.788 3.788 3.788 . 0 0 "[ ]" 2
26 1 21 CYS H 1 59 SER HA 3.500 . 4.000 3.554 3.554 3.554 . 0 0 "[ ]" 2
27 1 2 LYS HA 1 13 THR H 4.500 . 5.000 5.104 5.104 5.104 0.104 1 0 "[ ]" 2
28 1 2 LYS HA 1 61 ASP H 4.500 . 5.000 4.573 4.573 4.573 . 0 0 "[ ]" 2
29 1 2 LYS H 1 62 ASN HA 4.500 . 5.000 4.400 4.400 4.400 . 0 0 "[ ]" 2
30 1 22 TYR HA 1 56 LYS H 4.500 . 5.000 4.418 4.418 4.418 . 0 0 "[ ]" 2
31 1 20 ILE HA 1 58 CYS H 4.500 . 5.000 4.317 4.317 4.317 . 0 0 "[ ]" 2
32 1 21 CYS H 1 57 CYS HA 4.500 . 5.000 4.502 4.502 4.502 . 0 0 "[ ]" 2
33 1 30 PHE HA 1 32 SER H 4.500 . 5.000 4.583 4.583 4.583 . 0 0 "[ ]" 2
34 1 30 PHE HA 1 33 SER H 4.500 . 5.000 3.778 3.778 3.778 . 0 0 "[ ]" 2
35 1 3 CYS H 1 12 GLN HA 3.500 . 4.000 4.035 4.035 4.035 0.035 1 0 "[ ]" 2
36 1 68 THR H 1 72 LYS HA 4.500 . 5.000 3.511 3.511 3.511 . 0 0 "[ ]" 2
37 1 35 GLY H 1 69 TRP HA 4.500 . 5.000 4.749 4.749 4.749 . 0 0 "[ ]" 2
38 1 16 ASP HA 1 18 GLN H 4.500 . 5.000 6.136 6.136 6.136 1.136 1 1 [+] 2
39 1 68 THR HA 1 71 ARG H 4.500 . 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 2
40 1 21 CYS H 1 58 CYS HA 4.500 . 5.000 4.836 4.836 4.836 . 0 0 "[ ]" 2
41 1 20 ILE H 1 59 SER HA 4.500 . 5.000 4.784 4.784 4.784 . 0 0 "[ ]" 2
42 1 26 TRP H 1 53 VAL HA 4.500 . 5.000 4.126 4.126 4.126 . 0 0 "[ ]" 2
43 1 25 THR HA 1 38 ILE HA 3.500 . 4.000 3.805 3.805 3.805 . 0 0 "[ ]" 2
44 1 3 CYS HA 1 12 GLN HA 4.500 . 5.000 2.066 2.066 2.066 . 0 0 "[ ]" 2
45 1 3 CYS HA 1 62 ASN HA 4.500 . 5.000 3.044 3.044 3.044 . 0 0 "[ ]" 2
46 1 24 LYS HA 1 25 THR HA 4.500 . 5.000 4.383 4.383 4.383 . 0 0 "[ ]" 2
47 1 24 LYS HA 1 55 ILE HA 4.500 . 5.000 2.166 2.166 2.166 . 0 0 "[ ]" 2
48 1 21 CYS HA 1 42 CYS HA 3.500 . 4.000 3.792 3.792 3.792 . 0 0 "[ ]" 2
49 1 22 TYR HA 1 57 CYS HA 3.500 . 4.000 2.197 2.197 2.197 . 0 0 "[ ]" 2
50 1 23 THR HA 1 40 LEU HA 3.500 . 4.000 2.042 2.042 2.042 . 0 0 "[ ]" 2
51 1 20 ILE HA 1 59 SER HA 3.500 . 4.000 2.350 2.350 2.350 . 0 0 "[ ]" 2
52 1 54 ASP HA 1 55 ILE HA 4.500 . 5.000 4.388 4.388 4.388 . 0 0 "[ ]" 2
53 1 22 TYR HA 1 23 THR HA 4.500 . 5.000 4.332 4.332 4.332 . 0 0 "[ ]" 2
54 1 25 THR HA 1 26 TRP HA 4.500 . 5.000 4.205 4.205 4.205 . 0 0 "[ ]" 2
55 1 23 THR HA 1 24 LYS HA 4.500 . 5.000 4.411 4.411 4.411 . 0 0 "[ ]" 2
56 1 42 CYS HA 1 43 ALA HA 4.500 . 5.000 4.026 4.026 4.026 . 0 0 "[ ]" 2
57 1 25 THR HB 1 38 ILE HA 4.500 . 5.000 3.751 3.751 3.751 . 0 0 "[ ]" 2
58 1 22 TYR QB 1 57 CYS HA 4.500 . 6.000 3.049 3.049 3.049 . 0 0 "[ ]" 2
59 1 55 ILE HA 1 56 LYS QG 4.500 . 6.000 3.284 3.284 3.284 . 0 0 "[ ]" 2
60 1 20 ILE MG 1 45 THR HA 4.500 . 6.000 4.542 4.542 4.542 . 0 0 "[ ]" 2
61 1 20 ILE QG 1 59 SER HA 4.500 . 6.000 3.983 3.983 3.983 . 0 0 "[ ]" 2
62 1 20 ILE MG 1 59 SER HA 4.500 . 6.000 1.821 1.821 1.821 . 0 0 "[ ]" 2
63 1 24 LYS HA 1 56 LYS QD 4.500 . 5.000 4.314 4.314 4.314 . 0 0 "[ ]" 2
64 1 55 ILE HA 1 56 LYS QD 4.500 . 5.000 3.997 3.997 3.997 . 0 0 "[ ]" 2
65 1 25 THR HB 1 39 ASP H 4.500 . 5.000 4.984 4.984 4.984 . 0 0 "[ ]" 2
66 1 24 LYS H 1 39 ASP QB 4.500 . 5.600 4.585 4.585 4.585 . 0 0 "[ ]" 2
67 1 23 THR HB 1 56 LYS H 4.500 . 5.000 4.262 4.262 4.262 . 0 0 "[ ]" 2
68 1 23 THR H 1 56 LYS QB 4.500 . 5.600 4.164 4.164 4.164 . 0 0 "[ ]" 2
69 1 66 PHE QB 1 68 THR H 4.500 . 5.600 2.496 2.496 2.496 . 0 0 "[ ]" 2
70 1 21 CYS H 1 43 ALA MB 4.500 . 5.600 3.851 3.851 3.851 . 0 0 "[ ]" 2
71 1 20 ILE H 1 43 ALA MB 4.500 . 5.600 1.885 1.885 1.885 . 0 0 "[ ]" 2
72 1 20 ILE HB 1 43 ALA H 4.500 . 5.600 5.077 5.077 5.077 . 0 0 "[ ]" 2
73 1 4 TYR H 1 5 VAL MG1 4.500 . 6.000 4.458 4.458 4.458 . 0 0 "[ ]" 2
74 1 4 TYR H 1 5 VAL MG2 4.500 . 6.000 5.693 5.693 5.693 . 0 0 "[ ]" 2
75 1 5 VAL MG1 1 38 ILE H 4.500 . 6.000 4.488 4.488 4.488 . 0 0 "[ ]" 2
76 1 5 VAL MG2 1 38 ILE H 4.500 . 6.000 3.471 3.471 3.471 . 0 0 "[ ]" 2
77 1 23 THR HG1 1 39 ASP H 4.500 . 6.000 3.710 3.710 3.710 . 0 0 "[ ]" 2
78 1 23 THR H 1 56 LYS QG 4.500 . 6.000 2.347 2.347 2.347 . 0 0 "[ ]" 2
79 1 25 THR H 1 55 ILE MG 4.500 . 6.000 4.599 4.599 4.599 . 0 0 "[ ]" 2
80 1 55 ILE MG 1 57 CYS H 4.500 . 6.000 4.465 4.465 4.465 . 0 0 "[ ]" 2
81 1 38 ILE MG 1 40 LEU H 4.500 . 6.000 4.687 4.687 4.687 . 0 0 "[ ]" 2
82 1 25 THR MG 1 38 ILE H 4.500 . 6.000 3.306 3.306 3.306 . 0 0 "[ ]" 2
83 1 25 THR MG 1 26 TRP H 4.500 . 6.000 3.141 3.141 3.141 . 0 0 "[ ]" 2
84 1 25 THR H 1 38 ILE MG 4.500 . 6.000 3.770 3.770 3.770 . 0 0 "[ ]" 2
85 1 20 ILE MD 1 43 ALA H 4.500 . 6.000 4.568 4.568 4.568 . 0 0 "[ ]" 2
86 1 20 ILE MD 1 58 CYS H 4.500 . 6.000 4.633 4.633 4.633 . 0 0 "[ ]" 2
87 1 24 LYS QE 1 39 ASP H 4.500 . 5.600 4.804 4.804 4.804 . 0 0 "[ ]" 2
88 1 22 TYR H 1 22 TYR QE 4.500 . 6.600 5.210 5.210 5.210 . 0 0 "[ ]" 2
89 1 22 TYR QE 1 23 THR H 4.500 . 6.600 5.205 5.205 5.205 . 0 0 "[ ]" 2
90 1 22 TYR QE 1 40 LEU H 4.500 . 6.600 4.668 4.668 4.668 . 0 0 "[ ]" 2
91 1 22 TYR QE 1 42 CYS H 4.500 . 6.600 4.152 4.152 4.152 . 0 0 "[ ]" 2
92 1 22 TYR QE 1 43 ALA H 4.500 . 6.600 5.635 5.635 5.635 . 0 0 "[ ]" 2
93 1 22 TYR QE 1 24 LYS H 4.500 . 6.600 4.215 4.215 4.215 . 0 0 "[ ]" 2
94 1 22 TYR QD 1 24 LYS HA 4.500 . 6.600 4.817 4.817 4.817 . 0 0 "[ ]" 2
95 1 22 TYR QD 1 42 CYS HA 4.500 . 6.600 4.275 4.275 4.275 . 0 0 "[ ]" 2
96 1 22 TYR QD 1 40 LEU HA 4.500 . 6.600 3.742 3.742 3.742 . 0 0 "[ ]" 2
97 1 22 TYR QD 1 23 THR HA 4.500 . 6.600 4.311 4.311 4.311 . 0 0 "[ ]" 2
98 1 22 TYR QD 1 43 ALA HA 4.500 . 6.600 3.048 3.048 3.048 . 0 0 "[ ]" 2
99 1 22 TYR QD 1 23 THR HB 4.500 . 6.600 5.996 5.996 5.996 . 0 0 "[ ]" 2
100 1 22 TYR QD 1 24 LYS QB 4.500 . 6.600 3.178 3.178 3.178 . 0 0 "[ ]" 2
101 1 22 TYR QD 1 56 LYS QG 4.500 . 6.600 4.823 4.823 4.823 . 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 200
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 2.978
_Distance_constraint_stats_list.Viol_max 0.959
_Distance_constraint_stats_list.Viol_rms 0.0832
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.1861
_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 THR 0.000 0.000 . 0 "[ ]"
1 2 LYS 0.185 0.185 1 0 "[ ]"
1 3 CYS 0.185 0.185 1 0 "[ ]"
1 4 TYR 0.000 0.000 . 0 "[ ]"
1 5 VAL 0.130 0.130 1 0 "[ ]"
1 6 THR 0.130 0.130 1 0 "[ ]"
1 8 ASP 0.000 0.000 . 0 "[ ]"
1 9 ALA 0.000 0.000 . 0 "[ ]"
1 10 THR 0.000 0.000 . 0 "[ ]"
1 11 SER 0.000 0.000 . 0 "[ ]"
1 12 GLN 0.000 0.000 . 0 "[ ]"
1 13 THR 0.000 0.000 . 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 16 ASP 0.000 0.000 . 0 "[ ]"
1 17 GLY 0.000 0.000 . 0 "[ ]"
1 18 GLN 0.000 0.000 . 0 "[ ]"
1 19 ASP 0.000 0.000 . 0 "[ ]"
1 20 ILE 1.020 0.959 1 1 [+]
1 21 CYS 0.000 0.000 . 0 "[ ]"
1 22 TYR 0.000 0.000 . 0 "[ ]"
1 23 THR 0.375 0.375 1 0 "[ ]"
1 24 LYS 0.375 0.375 1 0 "[ ]"
1 25 THR 0.000 0.000 . 0 "[ ]"
1 26 TRP 0.000 0.000 . 0 "[ ]"
1 27 CYS 0.000 0.000 . 0 "[ ]"
1 28 ASP 0.000 0.000 . 0 "[ ]"
1 29 GLY 0.000 0.000 . 0 "[ ]"
1 30 PHE 0.000 0.000 . 0 "[ ]"
1 31 CYS 0.000 0.000 . 0 "[ ]"
1 32 SER 0.000 0.000 . 0 "[ ]"
1 33 SER 0.000 0.000 . 0 "[ ]"
1 34 ARG 0.060 0.060 1 0 "[ ]"
1 35 GLY 0.019 0.019 1 0 "[ ]"
1 36 LYS 0.019 0.019 1 0 "[ ]"
1 37 ARG 0.000 0.000 . 0 "[ ]"
1 38 ILE 0.181 0.181 1 0 "[ ]"
1 39 ASP 0.181 0.181 1 0 "[ ]"
1 40 LEU 0.000 0.000 . 0 "[ ]"
1 41 GLY 0.000 0.000 . 0 "[ ]"
1 42 CYS 0.001 0.001 1 0 "[ ]"
1 43 ALA 0.064 0.063 1 0 "[ ]"
1 44 ALA 0.063 0.063 1 0 "[ ]"
1 45 THR 0.119 0.119 1 0 "[ ]"
1 46 CYS 0.000 0.000 . 0 "[ ]"
1 48 LYS 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.342 0.299 1 0 "[ ]"
1 50 LYS 0.342 0.299 1 0 "[ ]"
1 52 GLY 0.000 0.000 . 0 "[ ]"
1 53 VAL 0.000 0.000 . 0 "[ ]"
1 54 ASP 0.000 0.000 . 0 "[ ]"
1 55 ILE 0.000 0.000 . 0 "[ ]"
1 56 LYS 0.000 0.000 . 0 "[ ]"
1 57 CYS 0.000 0.000 . 0 "[ ]"
1 58 CYS 0.000 0.000 . 0 "[ ]"
1 59 SER 0.000 0.000 . 0 "[ ]"
1 60 THR 0.000 0.000 . 0 "[ ]"
1 61 ASP 0.000 0.000 . 0 "[ ]"
1 62 ASN 0.000 0.000 . 0 "[ ]"
1 63 CYS 0.000 0.000 . 0 "[ ]"
1 64 ASN 0.000 0.000 . 0 "[ ]"
1 66 PHE 0.000 0.000 . 0 "[ ]"
1 68 THR 0.014 0.014 1 0 "[ ]"
1 69 TRP 0.014 0.014 1 0 "[ ]"
1 70 LYS 0.392 0.392 1 0 "[ ]"
1 71 ARG 0.470 0.392 1 0 "[ ]"
1 72 LYS 0.079 0.079 1 0 "[ ]"
1 73 HIS 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 2 LYS H 1 3 CYS H 3.500 . 4.000 4.185 4.185 4.185 0.185 1 0 "[ ]" 3
2 1 3 CYS H 1 4 TYR H 3.500 . 4.000 3.431 3.431 3.431 . 0 0 "[ ]" 3
3 1 8 ASP H 1 9 ALA H 3.500 . 4.000 1.858 1.858 1.858 . 0 0 "[ ]" 3
4 1 16 ASP H 1 17 GLY H 4.500 . 5.000 3.688 3.688 3.688 . 0 0 "[ ]" 3
5 1 17 GLY H 1 18 GLN H 4.500 . 5.000 3.014 3.014 3.014 . 0 0 "[ ]" 3
6 1 18 GLN H 1 19 ASP H 3.500 . 4.000 1.810 1.810 1.810 . 0 0 "[ ]" 3
7 1 20 ILE H 1 21 CYS H 4.500 . 5.000 4.152 4.152 4.152 . 0 0 "[ ]" 3
8 1 23 THR H 1 24 LYS H 3.500 . 4.000 4.375 4.375 4.375 0.375 1 0 "[ ]" 3
9 1 24 LYS H 1 25 THR H 4.500 . 5.000 4.370 4.370 4.370 . 0 0 "[ ]" 3
10 1 25 THR H 1 26 TRP H 3.500 . 4.000 3.800 3.800 3.800 . 0 0 "[ ]" 3
11 1 26 TRP H 1 27 CYS H 2.500 . 2.700 2.247 2.247 2.247 . 0 0 "[ ]" 3
12 1 28 ASP H 1 29 GLY H 4.500 . 5.000 3.189 3.189 3.189 . 0 0 "[ ]" 3
13 1 30 PHE H 1 31 CYS H 3.500 . 4.000 1.986 1.986 1.986 . 0 0 "[ ]" 3
14 1 31 CYS H 1 32 SER H 3.500 . 4.000 2.297 2.297 2.297 . 0 0 "[ ]" 3
15 1 35 GLY H 1 36 LYS H 2.500 . 3.000 1.781 1.781 1.781 0.019 1 0 "[ ]" 3
16 1 36 LYS H 1 37 ARG H 4.500 . 5.000 3.835 3.835 3.835 . 0 0 "[ ]" 3
17 1 38 ILE H 1 39 ASP H 3.500 . 4.000 4.181 4.181 4.181 0.181 1 0 "[ ]" 3
18 1 39 ASP H 1 40 LEU H 4.500 . 5.000 4.006 4.006 4.006 . 0 0 "[ ]" 3
19 1 42 CYS H 1 43 ALA H 4.500 . 5.000 3.746 3.746 3.746 . 0 0 "[ ]" 3
20 1 43 ALA H 1 44 ALA H 3.500 . 4.000 4.063 4.063 4.063 0.063 1 0 "[ ]" 3
21 1 45 THR H 1 46 CYS H 3.500 . 4.000 3.818 3.818 3.818 . 0 0 "[ ]" 3
22 1 49 VAL H 1 50 LYS H 3.500 . 4.000 3.954 3.954 3.954 . 0 0 "[ ]" 3
23 1 52 GLY H 1 53 VAL H 4.500 . 5.000 1.858 1.858 1.858 . 0 0 "[ ]" 3
24 1 53 VAL H 1 54 ASP H 4.500 . 5.000 4.610 4.610 4.610 . 0 0 "[ ]" 3
25 1 56 LYS H 1 57 CYS H 4.500 . 5.000 4.191 4.191 4.191 . 0 0 "[ ]" 3
26 1 58 CYS H 1 59 SER H 4.500 . 5.000 4.246 4.246 4.246 . 0 0 "[ ]" 3
27 1 61 ASP H 1 62 ASN H 4.500 . 5.000 2.414 2.414 2.414 . 0 0 "[ ]" 3
28 1 62 ASN H 1 63 CYS H 4.500 . 5.000 2.208 2.208 2.208 . 0 0 "[ ]" 3
29 1 70 LYS H 1 71 ARG H 3.500 . 4.000 1.408 1.408 1.408 0.392 1 0 "[ ]" 3
30 1 71 ARG H 1 72 LYS H 3.500 . 4.000 1.721 1.721 1.721 0.079 1 0 "[ ]" 3
31 1 72 LYS H 1 73 HIS H 3.500 . 4.000 2.203 2.203 2.203 . 0 0 "[ ]" 3
32 1 1 THR HA 1 2 LYS H 3.500 . 4.000 2.485 2.485 2.485 . 0 0 "[ ]" 3
33 1 2 LYS HA 1 3 CYS H 3.500 . 4.000 2.986 2.986 2.986 . 0 0 "[ ]" 3
34 1 3 CYS HA 1 4 TYR H 3.500 . 4.000 3.401 3.401 3.401 . 0 0 "[ ]" 3
35 1 4 TYR HA 1 5 VAL H 3.500 . 4.000 2.786 2.786 2.786 . 0 0 "[ ]" 3
36 1 5 VAL HA 1 6 THR H 3.500 . 4.000 3.777 3.777 3.777 . 0 0 "[ ]" 3
37 1 9 ALA HA 1 10 THR H 3.500 . 4.000 2.850 2.850 2.850 . 0 0 "[ ]" 3
38 1 10 THR HA 1 11 SER H 3.500 . 4.000 2.465 2.465 2.465 . 0 0 "[ ]" 3
39 1 11 SER HA 1 12 GLN H 3.500 . 4.000 2.424 2.424 2.424 . 0 0 "[ ]" 3
40 1 12 GLN HA 1 13 THR H 3.500 . 4.000 1.997 1.997 1.997 . 0 0 "[ ]" 3
41 1 13 THR HA 1 14 CYS H 3.500 . 4.000 2.572 2.572 2.572 . 0 0 "[ ]" 3
42 1 16 ASP HA 1 17 GLY H 3.500 . 4.000 3.422 3.422 3.422 . 0 0 "[ ]" 3
43 1 17 GLY QA 1 18 GLN H 3.500 . 4.600 2.149 2.149 2.149 . 0 0 "[ ]" 3
44 1 18 GLN HA 1 19 ASP H 3.500 . 4.000 2.981 2.981 2.981 . 0 0 "[ ]" 3
45 1 19 ASP HA 1 20 ILE H 3.500 . 4.000 3.263 3.263 3.263 . 0 0 "[ ]" 3
46 1 20 ILE HA 1 21 CYS H 3.500 . 4.000 2.081 2.081 2.081 . 0 0 "[ ]" 3
47 1 21 CYS HA 1 22 TYR H 3.500 . 4.000 2.095 2.095 2.095 . 0 0 "[ ]" 3
48 1 22 TYR HA 1 23 THR H 3.500 . 4.000 2.025 2.025 2.025 . 0 0 "[ ]" 3
49 1 23 THR HA 1 24 LYS H 3.500 . 4.000 2.282 2.282 2.282 . 0 0 "[ ]" 3
50 1 24 LYS HA 1 25 THR H 3.500 . 4.000 2.263 2.263 2.263 . 0 0 "[ ]" 3
51 1 25 THR HA 1 26 TRP H 3.500 . 4.000 3.138 3.138 3.138 . 0 0 "[ ]" 3
52 1 26 TRP HA 1 27 CYS H 3.500 . 4.000 3.533 3.533 3.533 . 0 0 "[ ]" 3
53 1 27 CYS HA 1 28 ASP H 3.500 . 4.000 2.133 2.133 2.133 . 0 0 "[ ]" 3
54 1 28 ASP HA 1 29 GLY H 3.500 . 4.000 2.130 2.130 2.130 . 0 0 "[ ]" 3
55 1 29 GLY QA 1 30 PHE H 3.500 . 4.600 2.652 2.652 2.652 . 0 0 "[ ]" 3
56 1 30 PHE HA 1 31 CYS H 3.500 . 4.000 3.297 3.297 3.297 . 0 0 "[ ]" 3
57 1 31 CYS HA 1 32 SER H 3.500 . 4.000 3.518 3.518 3.518 . 0 0 "[ ]" 3
58 1 33 SER HA 1 34 ARG H 3.500 . 4.000 3.016 3.016 3.016 . 0 0 "[ ]" 3
59 1 34 ARG HA 1 35 GLY H 3.500 . 4.000 3.047 3.047 3.047 . 0 0 "[ ]" 3
60 1 35 GLY QA 1 36 LYS H 3.500 . 4.600 2.343 2.343 2.343 . 0 0 "[ ]" 3
61 1 36 LYS HA 1 37 ARG H 3.500 . 4.000 2.785 2.785 2.785 . 0 0 "[ ]" 3
62 1 37 ARG HA 1 38 ILE H 3.500 . 4.000 3.112 3.112 3.112 . 0 0 "[ ]" 3
63 1 38 ILE HA 1 39 ASP H 3.500 . 4.000 1.842 1.842 1.842 . 0 0 "[ ]" 3
64 1 39 ASP HA 1 40 LEU H 3.500 . 4.000 2.181 2.181 2.181 . 0 0 "[ ]" 3
65 1 40 LEU HA 1 41 GLY H 3.500 . 4.000 2.240 2.240 2.240 . 0 0 "[ ]" 3
66 1 42 CYS HA 1 43 ALA H 3.500 . 4.000 1.799 1.799 1.799 0.001 1 0 "[ ]" 3
67 1 44 ALA HA 1 45 THR H 3.500 . 4.000 3.012 3.012 3.012 . 0 0 "[ ]" 3
68 1 45 THR HA 1 46 CYS H 3.500 . 4.000 2.256 2.256 2.256 . 0 0 "[ ]" 3
69 1 48 LYS HA 1 49 VAL H 3.500 . 4.000 2.798 2.798 2.798 . 0 0 "[ ]" 3
70 1 49 VAL HA 1 50 LYS H 3.500 . 4.000 2.334 2.334 2.334 . 0 0 "[ ]" 3
71 1 53 VAL HA 1 54 ASP H 3.500 . 4.000 2.231 2.231 2.231 . 0 0 "[ ]" 3
72 1 54 ASP HA 1 55 ILE H 3.500 . 4.000 2.116 2.116 2.116 . 0 0 "[ ]" 3
73 1 55 ILE HA 1 56 LYS H 3.500 . 4.000 2.029 2.029 2.029 . 0 0 "[ ]" 3
74 1 56 LYS HA 1 57 CYS H 3.500 . 4.000 2.143 2.143 2.143 . 0 0 "[ ]" 3
75 1 57 CYS HA 1 58 CYS H 3.500 . 4.000 2.301 2.301 2.301 . 0 0 "[ ]" 3
76 1 58 CYS HA 1 59 SER H 3.500 . 4.000 2.228 2.228 2.228 . 0 0 "[ ]" 3
77 1 59 SER HA 1 60 THR H 3.500 . 4.000 2.059 2.059 2.059 . 0 0 "[ ]" 3
78 1 60 THR HA 1 61 ASP H 3.500 . 4.000 3.118 3.118 3.118 . 0 0 "[ ]" 3
79 1 62 ASN HA 1 63 CYS H 3.500 . 4.000 3.340 3.340 3.340 . 0 0 "[ ]" 3
80 1 63 CYS HA 1 64 ASN H 3.500 . 4.000 2.937 2.937 2.937 . 0 0 "[ ]" 3
81 1 68 THR HA 1 69 TRP H 3.500 . 4.000 1.786 1.786 1.786 0.014 1 0 "[ ]" 3
82 1 70 LYS HA 1 71 ARG H 3.500 . 4.000 3.374 3.374 3.374 . 0 0 "[ ]" 3
83 1 71 ARG HA 1 72 LYS H 3.500 . 4.000 3.192 3.192 3.192 . 0 0 "[ ]" 3
84 1 72 LYS HA 1 73 HIS H 3.500 . 4.000 2.197 2.197 2.197 . 0 0 "[ ]" 3
85 1 20 ILE HB 1 21 CYS H 3.500 . 4.000 2.076 2.076 2.076 . 0 0 "[ ]" 3
86 1 24 LYS QB 1 25 THR H 4.500 . 5.600 3.779 3.779 3.779 . 0 0 "[ ]" 3
87 1 28 ASP QB 1 29 GLY H 4.500 . 5.600 3.954 3.954 3.954 . 0 0 "[ ]" 3
88 1 30 PHE QB 1 31 CYS H 3.500 . 4.600 3.852 3.852 3.852 . 0 0 "[ ]" 3
89 1 31 CYS QB 1 32 SER H 3.500 . 4.600 3.311 3.311 3.311 . 0 0 "[ ]" 3
90 1 39 ASP QB 1 40 LEU H 4.500 . 5.600 2.796 2.796 2.796 . 0 0 "[ ]" 3
91 1 42 CYS QB 1 43 ALA H 3.500 . 4.600 3.505 3.505 3.505 . 0 0 "[ ]" 3
92 1 49 VAL HB 1 50 LYS H 3.500 . 4.000 4.299 4.299 4.299 0.299 1 0 "[ ]" 3
93 1 53 VAL HB 1 54 ASP H 4.500 . 5.000 2.986 2.986 2.986 . 0 0 "[ ]" 3
94 1 56 LYS QB 1 57 CYS H 3.500 . 4.600 3.132 3.132 3.132 . 0 0 "[ ]" 3
95 1 57 CYS QB 1 58 CYS H 3.500 . 4.600 2.804 2.804 2.804 . 0 0 "[ ]" 3
96 1 58 CYS QB 1 59 SER H 3.500 . 4.600 3.284 3.284 3.284 . 0 0 "[ ]" 3
97 1 49 VAL H 1 50 LYS QB 3.500 . 4.600 4.643 4.643 4.643 0.043 1 0 "[ ]" 3
98 1 38 ILE QG 1 39 ASP H 4.500 . 5.600 3.949 3.949 3.949 . 0 0 "[ ]" 3
99 1 55 ILE QG 1 56 LYS H 4.500 . 5.600 4.365 4.365 4.365 . 0 0 "[ ]" 3
100 1 49 VAL H 1 50 LYS QG 4.500 . 5.600 3.779 3.779 3.779 . 0 0 "[ ]" 3
101 1 5 VAL MG1 1 6 THR H 4.500 . 5.600 3.974 3.974 3.974 . 0 0 "[ ]" 3
102 1 5 VAL MG2 1 6 THR H 4.500 . 5.600 1.670 1.670 1.670 0.130 1 0 "[ ]" 3
103 1 49 VAL MG1 1 50 LYS H 4.500 . 5.600 3.533 3.533 3.533 . 0 0 "[ ]" 3
104 1 49 VAL MG2 1 50 LYS H 4.500 . 5.600 4.630 4.630 4.630 . 0 0 "[ ]" 3
105 1 53 VAL MG1 1 54 ASP H 4.500 . 5.600 3.989 3.989 3.989 . 0 0 "[ ]" 3
106 1 53 VAL MG2 1 54 ASP H 4.500 2.300 5.600 3.904 3.904 3.904 . 0 0 "[ ]" 3
107 1 52 GLY H 1 53 VAL MG1 4.500 . 5.600 3.400 3.400 3.400 . 0 0 "[ ]" 3
108 1 52 GLY H 1 53 VAL MG2 4.500 . 5.600 3.015 3.015 3.015 . 0 0 "[ ]" 3
109 1 20 ILE QG 1 21 CYS H 4.500 . 5.600 3.548 3.548 3.548 . 0 0 "[ ]" 3
110 1 1 THR H1 1 1 THR HA 3.500 . 4.000 2.909 2.909 2.909 . 0 0 "[ ]" 3
111 1 28 ASP H 1 28 ASP HA 2.500 . 3.000 2.871 2.871 2.871 . 0 0 "[ ]" 3
112 1 32 SER H 1 32 SER HA 2.500 . 3.000 2.982 2.982 2.982 . 0 0 "[ ]" 3
113 1 33 SER H 1 33 SER HA 2.500 . 3.000 2.817 2.817 2.817 . 0 0 "[ ]" 3
114 1 43 ALA H 1 43 ALA HA 2.500 . 3.000 2.503 2.503 2.503 . 0 0 "[ ]" 3
115 1 61 ASP H 1 61 ASP HA 2.500 . 3.000 2.943 2.943 2.943 . 0 0 "[ ]" 3
116 1 62 ASN H 1 62 ASN HA 2.500 . 3.000 2.913 2.913 2.913 . 0 0 "[ ]" 3
117 1 63 CYS H 1 63 CYS HA 2.500 . 3.000 2.169 2.169 2.169 . 0 0 "[ ]" 3
118 1 64 ASN H 1 64 ASN HA 2.500 . 3.000 2.456 2.456 2.456 . 0 0 "[ ]" 3
119 1 66 PHE H 1 66 PHE HA 2.500 . 3.000 2.318 2.318 2.318 . 0 0 "[ ]" 3
120 1 68 THR H 1 68 THR HA 2.500 . 3.000 2.115 2.115 2.115 . 0 0 "[ ]" 3
121 1 69 TRP H 1 69 TRP HA 2.500 . 3.000 2.984 2.984 2.984 . 0 0 "[ ]" 3
122 1 70 LYS H 1 70 LYS HA 2.500 . 3.000 2.890 2.890 2.890 . 0 0 "[ ]" 3
123 1 71 ARG H 1 71 ARG HA 2.500 . 3.000 2.784 2.784 2.784 . 0 0 "[ ]" 3
124 1 72 LYS H 1 72 LYS HA 2.500 . 3.000 2.122 2.122 2.122 . 0 0 "[ ]" 3
125 1 73 HIS H 1 73 HIS HA 2.500 . 3.000 2.121 2.121 2.121 . 0 0 "[ ]" 3
126 1 1 THR H1 1 1 THR HB 3.500 . 4.000 3.306 3.306 3.306 . 0 0 "[ ]" 3
127 1 5 VAL H 1 5 VAL HB 3.500 . 4.000 3.735 3.735 3.735 . 0 0 "[ ]" 3
128 1 6 THR H 1 6 THR HB 3.500 . 4.000 3.159 3.159 3.159 . 0 0 "[ ]" 3
129 1 10 THR H 1 10 THR HB 3.500 . 4.000 3.889 3.889 3.889 . 0 0 "[ ]" 3
130 1 13 THR H 1 13 THR HB 3.500 . 4.000 3.573 3.573 3.573 . 0 0 "[ ]" 3
131 1 14 CYS H 1 14 CYS QB 3.500 . 4.500 3.035 3.035 3.035 . 0 0 "[ ]" 3
132 1 20 ILE H 1 20 ILE HB 3.500 . 4.000 4.061 4.061 4.061 0.061 1 0 "[ ]" 3
133 1 21 CYS H 1 21 CYS QB 3.500 . 4.600 2.044 2.044 2.044 . 0 0 "[ ]" 3
134 1 22 TYR H 1 22 TYR QB 3.500 . 4.600 2.677 2.677 2.677 . 0 0 "[ ]" 3
135 1 23 THR H 1 23 THR HB 4.000 . 4.600 3.376 3.376 3.376 . 0 0 "[ ]" 3
136 1 24 LYS H 1 24 LYS QB 3.500 . 4.600 2.513 2.513 2.513 . 0 0 "[ ]" 3
137 1 25 THR H 1 25 THR HB 3.500 . 4.000 3.806 3.806 3.806 . 0 0 "[ ]" 3
138 1 27 CYS H 1 27 CYS QB 2.500 . 3.600 2.604 2.604 2.604 . 0 0 "[ ]" 3
139 1 30 PHE H 1 30 PHE QB 3.500 . 4.600 2.995 2.995 2.995 . 0 0 "[ ]" 3
140 1 31 CYS H 1 31 CYS QB 3.500 . 4.600 2.498 2.498 2.498 . 0 0 "[ ]" 3
141 1 32 SER H 1 32 SER QB 3.500 . 4.600 3.157 3.157 3.157 . 0 0 "[ ]" 3
142 1 33 SER H 1 33 SER QB 3.500 . 4.600 2.280 2.280 2.280 . 0 0 "[ ]" 3
143 1 36 LYS H 1 36 LYS QB 3.500 . 4.600 2.223 2.223 2.223 . 0 0 "[ ]" 3
144 1 37 ARG H 1 37 ARG QB 3.500 . 4.600 3.397 3.397 3.397 . 0 0 "[ ]" 3
145 1 38 ILE H 1 38 ILE HB 3.500 . 4.000 2.664 2.664 2.664 . 0 0 "[ ]" 3
146 1 39 ASP H 1 39 ASP QB 3.500 . 4.600 2.673 2.673 2.673 . 0 0 "[ ]" 3
147 1 42 CYS H 1 42 CYS QB 2.500 . 3.600 2.619 2.619 2.619 . 0 0 "[ ]" 3
148 1 45 THR H 1 45 THR HB 3.500 . 4.000 4.119 4.119 4.119 0.119 1 0 "[ ]" 3
149 1 49 VAL H 1 49 VAL HB 3.500 . 4.000 2.691 2.691 2.691 . 0 0 "[ ]" 3
150 1 50 LYS H 1 50 LYS QB 3.500 . 4.600 3.508 3.508 3.508 . 0 0 "[ ]" 3
151 1 53 VAL H 1 53 VAL HB 3.500 . 4.600 3.481 3.481 3.481 . 0 0 "[ ]" 3
152 1 55 ILE H 1 55 ILE HB 3.500 . 4.000 3.130 3.130 3.130 . 0 0 "[ ]" 3
153 1 56 LYS H 1 56 LYS QB 3.500 . 4.600 3.108 3.108 3.108 . 0 0 "[ ]" 3
154 1 57 CYS H 1 57 CYS QB 3.500 . 4.600 2.499 2.499 2.499 . 0 0 "[ ]" 3
155 1 58 CYS H 1 58 CYS QB 3.500 . 4.600 3.037 3.037 3.037 . 0 0 "[ ]" 3
156 1 59 SER H 1 59 SER QB 3.500 . 4.600 2.826 2.826 2.826 . 0 0 "[ ]" 3
157 1 60 THR H 1 60 THR HB 3.500 . 4.000 3.544 3.544 3.544 . 0 0 "[ ]" 3
158 1 62 ASN H 1 62 ASN QB 3.500 . 4.600 2.596 2.596 2.596 . 0 0 "[ ]" 3
159 1 64 ASN H 1 64 ASN QB 3.500 . 4.600 1.915 1.915 1.915 . 0 0 "[ ]" 3
160 1 66 PHE H 1 66 PHE QB 3.500 . 4.600 3.521 3.521 3.521 . 0 0 "[ ]" 3
161 1 68 THR H 1 68 THR HB 3.500 . 4.000 3.754 3.754 3.754 . 0 0 "[ ]" 3
162 1 69 TRP H 1 69 TRP QB 3.500 . 4.600 2.020 2.020 2.020 . 0 0 "[ ]" 3
163 1 2 LYS H 1 2 LYS QG 3.500 . 4.600 4.260 4.260 4.260 . 0 0 "[ ]" 3
164 1 20 ILE H 1 20 ILE QG 4.500 3.800 5.600 2.841 2.841 2.841 0.959 1 1 [+] 3
165 1 24 LYS H 1 24 LYS QG 3.500 . 4.600 4.212 4.212 4.212 . 0 0 "[ ]" 3
166 1 34 ARG H 1 34 ARG QG 3.500 . 4.600 3.458 3.458 3.458 . 0 0 "[ ]" 3
167 1 36 LYS H 1 36 LYS QG 3.500 . 4.600 4.058 4.058 4.058 . 0 0 "[ ]" 3
168 1 37 ARG H 1 37 ARG QG 3.500 . 4.600 4.141 4.141 4.141 . 0 0 "[ ]" 3
169 1 38 ILE H 1 38 ILE QG 3.500 . 4.600 2.387 2.387 2.387 . 0 0 "[ ]" 3
170 1 40 LEU H 1 40 LEU HG 3.500 . 4.000 1.944 1.944 1.944 . 0 0 "[ ]" 3
171 1 48 LYS H 1 48 LYS QG 3.500 . 4.600 2.079 2.079 2.079 . 0 0 "[ ]" 3
172 1 50 LYS H 1 50 LYS QG 3.500 . 4.600 2.514 2.514 2.514 . 0 0 "[ ]" 3
173 1 55 ILE H 1 55 ILE QG 3.500 . 4.600 2.723 2.723 2.723 . 0 0 "[ ]" 3
174 1 72 LYS H 1 72 LYS QG 3.500 . 4.600 2.930 2.930 2.930 . 0 0 "[ ]" 3
175 1 5 VAL H 1 5 VAL MG2 3.500 . 4.600 2.150 2.150 2.150 . 0 0 "[ ]" 3
176 1 5 VAL H 1 5 VAL MG1 3.500 . 4.600 2.990 2.990 2.990 . 0 0 "[ ]" 3
177 1 6 THR H 1 6 THR HG1 3.500 . 4.600 3.002 3.002 3.002 . 0 0 "[ ]" 3
178 1 13 THR H 1 13 THR HG1 3.500 . 4.600 3.271 3.271 3.271 . 0 0 "[ ]" 3
179 1 20 ILE H 1 20 ILE MG 3.500 . 4.600 3.541 3.541 3.541 . 0 0 "[ ]" 3
180 1 49 VAL H 1 49 VAL MG1 4.500 . 5.600 3.829 3.829 3.829 . 0 0 "[ ]" 3
181 1 49 VAL H 1 49 VAL MG2 4.500 . 5.600 2.379 2.379 2.379 . 0 0 "[ ]" 3
182 1 53 VAL H 1 53 VAL MG1 4.500 . 5.600 2.398 2.398 2.398 . 0 0 "[ ]" 3
183 1 53 VAL H 1 53 VAL MG2 4.500 . 5.600 2.004 2.004 2.004 . 0 0 "[ ]" 3
184 1 2 LYS H 1 2 LYS QD 3.500 . 4.600 3.984 3.984 3.984 . 0 0 "[ ]" 3
185 1 24 LYS H 1 24 LYS QD 4.000 . 5.100 4.324 4.324 4.324 . 0 0 "[ ]" 3
186 1 36 LYS H 1 36 LYS QD 3.500 . 4.600 4.070 4.070 4.070 . 0 0 "[ ]" 3
187 1 48 LYS H 1 48 LYS QD 3.500 . 4.600 2.895 2.895 2.895 . 0 0 "[ ]" 3
188 1 50 LYS H 1 50 LYS QD 4.000 . 5.100 4.153 4.153 4.153 . 0 0 "[ ]" 3
189 1 56 LYS H 1 56 LYS QD 3.500 . 4.600 3.398 3.398 3.398 . 0 0 "[ ]" 3
190 1 34 ARG H 1 34 ARG QD 3.500 . 4.600 4.564 4.564 4.564 . 0 0 "[ ]" 3
191 1 20 ILE H 1 20 ILE MD 3.500 . 4.600 3.957 3.957 3.957 . 0 0 "[ ]" 3
192 1 40 LEU H 1 40 LEU MD1 3.500 . 4.600 3.059 3.059 3.059 . 0 0 "[ ]" 3
193 1 40 LEU H 1 40 LEU MD2 4.500 . 5.600 3.436 3.436 3.436 . 0 0 "[ ]" 3
194 1 38 ILE H 1 38 ILE MD 4.000 . 5.100 3.793 3.793 3.793 . 0 0 "[ ]" 3
195 1 55 ILE H 1 55 ILE MD 3.500 . 4.600 4.311 4.311 4.311 . 0 0 "[ ]" 3
196 1 2 LYS H 1 2 LYS QE 4.500 2.800 5.600 4.064 4.064 4.064 . 0 0 "[ ]" 3
197 1 24 LYS H 1 24 LYS QE 4.500 2.800 5.600 4.225 4.225 4.225 . 0 0 "[ ]" 3
198 1 50 LYS H 1 50 LYS HD3 4.500 2.800 5.600 4.344 4.344 4.344 . 0 0 "[ ]" 3
199 1 72 LYS H 1 72 LYS HD3 2.500 . 3.600 3.323 3.323 3.323 . 0 0 "[ ]" 3
200 1 34 ARG H 1 34 ARG HD3 4.500 2.800 5.600 5.660 5.660 5.660 0.060 1 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 14
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 13.523
_Distance_constraint_stats_list.Viol_max 2.585
_Distance_constraint_stats_list.Viol_rms 0.5941
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9659
_Distance_constraint_stats_list.Viol_average_violations_only 0.9659
_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 2 LYS 2.643 1.501 1 1 [+]
1 4 TYR 1.334 1.334 1 1 [+]
1 11 SER 1.334 1.334 1 1 [+]
1 13 THR 1.142 1.142 1 1 [+]
1 14 CYS 1.501 1.501 1 1 [+]
1 20 ILE 0.896 0.896 1 1 [+]
1 21 CYS 1.145 0.600 1 1 [+]
1 22 TYR 1.613 1.068 1 1 [+]
1 23 THR 1.299 0.672 1 1 [+]
1 24 LYS 1.620 1.164 1 1 [+]
1 25 THR 0.386 0.386 1 0 "[ ]"
1 26 TRP 2.585 2.585 1 1 [+]
1 37 ARG 2.585 2.585 1 1 [+]
1 39 ASP 1.620 1.164 1 1 [+]
1 41 GLY 1.613 1.068 1 1 [+]
1 43 ALA 0.896 0.896 1 1 [+]
1 54 ASP 0.386 0.386 1 0 "[ ]"
1 56 LYS 1.299 0.672 1 1 [+]
1 58 CYS 1.145 0.600 1 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 4 TYR N 1 11 SER O . 2.300 2.300 3.634 3.634 3.634 1.334 1 1 [+] 4
2 1 2 LYS N 1 14 CYS O . 2.300 2.300 3.801 3.801 3.801 1.501 1 1 [+] 4
3 1 2 LYS O 1 13 THR N . 2.300 2.300 3.442 3.442 3.442 1.142 1 1 [+] 4
4 1 26 TRP N 1 37 ARG O . 2.300 2.300 4.885 4.885 4.885 2.585 1 1 [+] 4
5 1 24 LYS N 1 39 ASP O . 2.300 2.300 2.756 2.756 2.756 0.456 1 0 "[ ]" 4
6 1 24 LYS O 1 39 ASP N . 2.300 2.300 3.464 3.464 3.464 1.164 1 1 [+] 4
7 1 22 TYR O 1 41 GLY N . 2.300 2.300 2.845 2.845 2.845 0.545 1 1 [+] 4
8 1 22 TYR N 1 41 GLY O . 2.300 2.300 3.368 3.368 3.368 1.068 1 1 [+] 4
9 1 20 ILE O 1 43 ALA N . 2.300 2.300 3.196 3.196 3.196 0.896 1 1 [+] 4
10 1 25 THR N 1 54 ASP O . 2.300 2.300 2.686 2.686 2.686 0.386 1 0 "[ ]" 4
11 1 23 THR O 1 56 LYS N . 2.300 2.300 2.972 2.972 2.972 0.672 1 1 [+] 4
12 1 23 THR N 1 56 LYS O . 2.300 2.300 2.928 2.928 2.928 0.628 1 1 [+] 4
13 1 21 CYS O 1 58 CYS N . 2.300 2.300 2.845 2.845 2.845 0.545 1 1 [+] 4
14 1 21 CYS N 1 58 CYS O . 2.300 2.300 2.900 2.900 2.900 0.600 1 1 [+] 4
stop_
save_
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