NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382623 |
1jlz   |
5082 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jlz
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 3
_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 2 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 22 CYS 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 2 CYS SG 1 15 CYS SG 2.000 . 2.300 2.020 2.018 2.022 . 0 0 "[ . 1 .]" 1
2 1 5 CYS SG 1 20 CYS SG 2.000 . 2.300 2.019 2.017 2.021 . 0 0 "[ . 1 .]" 1
3 1 9 CYS SG 1 22 CYS SG 2.000 . 2.300 2.021 2.021 2.022 . 0 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 153
_Distance_constraint_stats_list.Viol_count 230
_Distance_constraint_stats_list.Viol_total 302.412
_Distance_constraint_stats_list.Viol_max 0.200
_Distance_constraint_stats_list.Viol_rms 0.0314
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0877
_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 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 2 CYS 1.018 0.074 15 0 "[ . 1 .]"
1 3 GLY 1.018 0.074 15 0 "[ . 1 .]"
1 4 SER 0.000 0.000 . 0 "[ . 1 .]"
1 5 CYS 0.601 0.072 10 0 "[ . 1 .]"
1 6 ARG 0.041 0.017 6 0 "[ . 1 .]"
1 7 LYS 5.159 0.200 13 0 "[ . 1 .]"
1 8 LYS 0.417 0.036 15 0 "[ . 1 .]"
1 9 CYS 1.863 0.088 6 0 "[ . 1 .]"
1 10 LYS 4.913 0.199 1 0 "[ . 1 .]"
1 11 GLY 4.841 0.200 13 0 "[ . 1 .]"
1 12 SER 0.000 0.000 . 0 "[ . 1 .]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 14 LYS 1.438 0.119 5 0 "[ . 1 .]"
1 15 CYS 2.601 0.198 15 0 "[ . 1 .]"
1 16 ILE 2.103 0.172 15 0 "[ . 1 .]"
1 17 ASN 1.371 0.128 5 0 "[ . 1 .]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 19 ARG 3.972 0.198 15 0 "[ . 1 .]"
1 20 CYS 2.523 0.172 15 0 "[ . 1 .]"
1 21 LYS 0.507 0.055 13 0 "[ . 1 .]"
1 22 CYS 2.458 0.148 12 0 "[ . 1 .]"
1 23 TYR 3.476 0.148 12 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 1 ALA HA 1 2 CYS H 2.000 . 2.500 2.270 2.176 2.476 . 0 0 "[ . 1 .]" 2
2 1 1 ALA MB 1 2 CYS H 2.000 . 4.500 3.051 2.515 3.517 . 0 0 "[ . 1 .]" 2
3 1 2 CYS H 1 5 CYS QB 2.000 . 6.500 5.457 5.134 5.743 . 0 0 "[ . 1 .]" 2
4 1 2 CYS HA 1 5 CYS QB 2.000 . 6.500 4.035 3.445 4.307 . 0 0 "[ . 1 .]" 2
5 1 2 CYS H 1 3 GLY H 2.000 . 3.000 2.542 2.203 2.985 . 0 0 "[ . 1 .]" 2
6 1 2 CYS HA 1 16 ILE MG 2.000 . 7.000 5.854 5.803 5.895 . 0 0 "[ . 1 .]" 2
7 1 2 CYS HB3 1 5 CYS QB 2.000 . 5.500 2.320 1.867 2.599 . 0 0 "[ . 1 .]" 2
8 1 2 CYS HB3 1 15 CYS QB 2.000 . 4.000 2.029 1.970 2.084 . 0 0 "[ . 1 .]" 2
9 1 2 CYS HB2 1 15 CYS QB 2.000 . 5.000 3.444 3.401 3.480 . 0 0 "[ . 1 .]" 2
10 1 2 CYS HA 1 2 CYS HB3 2.000 . 3.000 2.513 2.396 2.572 . 0 0 "[ . 1 .]" 2
11 1 2 CYS HA 1 3 GLY H 2.000 . 3.500 3.568 3.558 3.574 0.074 15 0 "[ . 1 .]" 2
12 1 2 CYS HB3 1 3 GLY H 2.000 . 4.000 3.086 2.795 3.345 . 0 0 "[ . 1 .]" 2
13 1 2 CYS HB2 1 3 GLY H 2.000 . 3.500 2.136 1.978 2.477 . 0 0 "[ . 1 .]" 2
14 1 3 GLY QA 1 4 SER H 2.000 . 3.500 2.648 2.570 2.737 . 0 0 "[ . 1 .]" 2
15 1 3 GLY H 1 4 SER H 2.000 . 3.500 2.188 2.071 2.392 . 0 0 "[ . 1 .]" 2
16 1 5 CYS HA 1 8 LYS QB 2.000 . 4.000 2.307 2.084 2.555 . 0 0 "[ . 1 .]" 2
17 1 5 CYS HA 1 20 CYS HB3 2.000 . 4.000 4.024 3.909 4.072 0.072 10 0 "[ . 1 .]" 2
18 1 5 CYS HA 1 20 CYS HB2 2.000 . 3.500 3.397 3.203 3.483 . 0 0 "[ . 1 .]" 2
19 1 6 ARG HA 1 9 CYS HB2 2.000 . 4.500 3.518 2.989 3.767 . 0 0 "[ . 1 .]" 2
20 1 5 CYS HA 1 7 LYS H 2.000 . 4.500 4.372 4.047 4.538 0.038 10 0 "[ . 1 .]" 2
21 1 4 SER QB 1 7 LYS H 2.000 . 5.000 3.774 3.540 4.351 . 0 0 "[ . 1 .]" 2
22 1 6 ARG H 1 7 LYS H 2.000 . 3.000 2.741 2.588 2.890 . 0 0 "[ . 1 .]" 2
23 1 7 LYS H 1 8 LYS H 2.000 . 3.000 2.504 2.368 2.637 . 0 0 "[ . 1 .]" 2
24 1 4 SER QB 1 7 LYS QB 2.000 . 5.500 3.037 2.584 4.151 . 0 0 "[ . 1 .]" 2
25 1 4 SER QB 1 7 LYS QG 2.000 . 6.500 4.338 2.259 5.102 . 0 0 "[ . 1 .]" 2
26 1 4 SER QB 1 7 LYS QD 2.000 . 6.000 3.699 2.360 4.679 . 0 0 "[ . 1 .]" 2
27 1 4 SER QB 1 8 LYS H 2.000 . 6.000 3.726 3.293 4.128 . 0 0 "[ . 1 .]" 2
28 1 5 CYS HA 1 8 LYS H 2.000 . 3.500 3.351 3.135 3.492 . 0 0 "[ . 1 .]" 2
29 1 6 ARG H 1 8 LYS H 2.000 . 4.500 4.096 3.888 4.250 . 0 0 "[ . 1 .]" 2
30 1 8 LYS HA 1 9 CYS H 2.000 . 3.500 3.528 3.520 3.536 0.036 15 0 "[ . 1 .]" 2
31 1 8 LYS QB 1 9 CYS H 2.000 . 4.500 2.409 2.302 2.509 . 0 0 "[ . 1 .]" 2
32 1 9 CYS H 1 10 LYS H 2.000 . 3.000 3.051 3.009 3.088 0.088 6 0 "[ . 1 .]" 2
33 1 6 ARG HA 1 9 CYS H 2.000 . 4.000 3.901 3.586 4.017 0.017 6 0 "[ . 1 .]" 2
34 1 9 CYS HA 1 9 CYS HB3 2.000 . 3.000 2.540 2.486 2.631 . 0 0 "[ . 1 .]" 2
35 1 9 CYS HA 1 22 CYS HB3 2.000 . 4.000 3.548 3.149 3.859 . 0 0 "[ . 1 .]" 2
36 1 9 CYS HA 1 10 LYS QB 2.000 . 5.500 4.575 4.280 4.912 . 0 0 "[ . 1 .]" 2
37 1 9 CYS HA 1 10 LYS QG 2.000 . 6.000 4.487 3.457 5.392 . 0 0 "[ . 1 .]" 2
38 1 9 CYS HB3 1 22 CYS HB3 2.000 . 3.500 2.535 2.284 2.815 . 0 0 "[ . 1 .]" 2
39 1 9 CYS HA 1 10 LYS H 2.000 . 3.500 2.771 2.731 2.794 . 0 0 "[ . 1 .]" 2
40 1 9 CYS HB3 1 10 LYS H 2.000 . 4.500 4.455 4.403 4.488 . 0 0 "[ . 1 .]" 2
41 1 9 CYS HB2 1 10 LYS H 2.000 . 5.000 4.278 4.251 4.326 . 0 0 "[ . 1 .]" 2
42 1 7 LYS HA 1 10 LYS H 2.000 . 3.500 3.668 3.627 3.699 0.199 1 0 "[ . 1 .]" 2
43 1 10 LYS H 1 11 GLY H 2.000 . 4.000 4.109 4.089 4.133 0.133 13 0 "[ . 1 .]" 2
44 1 10 LYS HA 1 11 GLY H 2.000 . 3.500 2.222 2.204 2.252 . 0 0 "[ . 1 .]" 2
45 1 10 LYS QB 1 11 GLY H 2.000 . 5.500 3.775 3.719 3.855 . 0 0 "[ . 1 .]" 2
46 1 10 LYS QG 1 11 GLY H 2.000 . 5.500 4.188 3.964 4.369 . 0 0 "[ . 1 .]" 2
47 1 7 LYS HA 1 11 GLY H 2.000 . 4.000 4.170 4.114 4.200 0.200 13 0 "[ . 1 .]" 2
48 1 9 CYS HB3 1 11 GLY H 2.000 . 5.000 5.024 4.831 5.081 0.081 15 0 "[ . 1 .]" 2
49 1 9 CYS HB2 1 11 GLY H 2.000 . 5.000 4.876 4.711 5.041 0.041 3 0 "[ . 1 .]" 2
50 1 11 GLY H 1 12 SER H 2.000 . 4.500 3.710 2.931 4.435 . 0 0 "[ . 1 .]" 2
51 1 11 GLY QA 1 12 SER H 2.000 . 5.000 2.287 2.145 2.520 . 0 0 "[ . 1 .]" 2
52 1 12 SER HA 1 13 GLY H 2.000 . 2.500 2.194 2.172 2.206 . 0 0 "[ . 1 .]" 2
53 1 12 SER QB 1 13 GLY H 2.000 . 4.500 3.635 3.430 3.913 . 0 0 "[ . 1 .]" 2
54 1 13 GLY H 1 22 CYS HA 2.000 . 5.000 4.780 4.603 4.939 . 0 0 "[ . 1 .]" 2
55 1 13 GLY H 1 23 TYR QD 2.000 . 7.000 3.514 2.993 3.915 . 0 0 "[ . 1 .]" 2
56 1 13 GLY H 1 23 TYR QE 2.000 . 6.500 4.601 4.135 4.822 . 0 0 "[ . 1 .]" 2
57 1 13 GLY QA 1 22 CYS HA 2.000 . 3.000 1.981 1.915 2.055 . 0 0 "[ . 1 .]" 2
58 1 5 CYS QB 1 13 GLY QA 2.000 . 6.000 4.758 4.554 4.823 . 0 0 "[ . 1 .]" 2
59 1 9 CYS HB3 1 13 GLY QA 2.000 . 4.500 2.463 2.256 2.949 . 0 0 "[ . 1 .]" 2
60 1 9 CYS HB2 1 13 GLY QA 2.000 . 4.000 2.202 2.010 2.545 . 0 0 "[ . 1 .]" 2
61 1 13 GLY QA 1 23 TYR HA 2.000 . 5.000 4.450 4.338 4.523 . 0 0 "[ . 1 .]" 2
62 1 13 GLY QA 1 14 LYS H 2.000 . 3.500 2.282 2.230 2.306 . 0 0 "[ . 1 .]" 2
63 1 14 LYS H 1 22 CYS HA 2.000 . 3.500 3.086 2.955 3.298 . 0 0 "[ . 1 .]" 2
64 1 5 CYS QB 1 14 LYS H 2.000 . 5.500 4.816 4.619 4.968 . 0 0 "[ . 1 .]" 2
65 1 14 LYS H 1 21 LYS H 2.000 . 3.500 3.213 2.677 3.513 0.013 1 0 "[ . 1 .]" 2
66 1 14 LYS H 1 23 TYR H 2.000 . 4.500 4.595 4.543 4.619 0.119 5 0 "[ . 1 .]" 2
67 1 14 LYS H 1 20 CYS HA 2.000 . 4.500 4.337 4.251 4.426 . 0 0 "[ . 1 .]" 2
68 1 14 LYS H 1 15 CYS H 2.000 . 4.500 4.300 4.197 4.390 . 0 0 "[ . 1 .]" 2
69 1 13 GLY H 1 14 LYS H 2.000 . 4.500 4.388 4.275 4.458 . 0 0 "[ . 1 .]" 2
70 1 14 LYS H 1 23 TYR QD 2.000 . 5.500 4.475 3.891 4.847 . 0 0 "[ . 1 .]" 2
71 1 14 LYS H 1 23 TYR QE 2.000 . 5.500 4.405 3.747 4.779 . 0 0 "[ . 1 .]" 2
72 1 14 LYS HA 1 16 ILE MD 2.000 . 7.000 5.713 4.684 5.900 . 0 0 "[ . 1 .]" 2
73 1 14 LYS QE 1 16 ILE MD 2.000 . 6.500 2.818 1.947 3.653 . 0 0 "[ . 1 .]" 2
74 1 14 LYS HA 1 15 CYS H 2.000 . 2.500 2.191 2.165 2.266 . 0 0 "[ . 1 .]" 2
75 1 14 LYS QB 1 15 CYS H 2.000 . 4.500 3.648 3.524 3.731 . 0 0 "[ . 1 .]" 2
76 1 14 LYS QG 1 15 CYS H 2.000 . 5.500 2.553 2.212 2.755 . 0 0 "[ . 1 .]" 2
77 1 15 CYS H 1 16 ILE MD 2.000 . 7.500 5.230 3.885 5.657 . 0 0 "[ . 1 .]" 2
78 1 2 CYS HB3 1 15 CYS HA 2.000 . 4.500 4.396 4.323 4.460 . 0 0 "[ . 1 .]" 2
79 1 15 CYS HA 1 16 ILE MD 2.000 . 7.500 4.965 3.140 5.588 . 0 0 "[ . 1 .]" 2
80 1 15 CYS HA 1 20 CYS HA 2.000 . 2.500 2.308 2.183 2.490 . 0 0 "[ . 1 .]" 2
81 1 15 CYS HA 1 16 ILE H 2.000 . 2.500 2.204 2.167 2.238 . 0 0 "[ . 1 .]" 2
82 1 15 CYS QB 1 16 ILE H 2.000 . 4.500 3.671 3.536 3.757 . 0 0 "[ . 1 .]" 2
83 1 16 ILE H 1 17 ASN H 2.000 . 4.500 4.419 4.366 4.460 . 0 0 "[ . 1 .]" 2
84 1 16 ILE H 1 19 ARG H 2.000 . 3.500 3.055 2.909 3.171 . 0 0 "[ . 1 .]" 2
85 1 16 ILE H 1 18 GLY H 2.000 . 4.500 4.376 4.233 4.481 . 0 0 "[ . 1 .]" 2
86 1 16 ILE H 1 20 CYS HA 2.000 . 3.500 3.634 3.590 3.672 0.172 15 0 "[ . 1 .]" 2
87 1 16 ILE HB 1 16 ILE QG 2.000 . 4.500 2.469 2.203 2.534 . 0 0 "[ . 1 .]" 2
88 1 16 ILE HB 1 16 ILE MG 2.000 . 5.000 2.138 2.116 2.149 . 0 0 "[ . 1 .]" 2
89 1 16 ILE MD 1 16 ILE QG 2.000 . 6.000 1.898 1.879 1.913 . 0 0 "[ . 1 .]" 2
90 1 16 ILE HB 1 17 ASN H 2.000 . 4.500 2.677 2.497 2.817 . 0 0 "[ . 1 .]" 2
91 1 16 ILE QG 1 17 ASN H 2.000 . 6.500 4.077 3.436 4.553 . 0 0 "[ . 1 .]" 2
92 1 16 ILE MG 1 17 ASN H 2.000 . 6.000 3.606 3.153 4.026 . 0 0 "[ . 1 .]" 2
93 1 17 ASN H 1 18 GLY H 2.000 . 3.500 2.684 2.636 2.764 . 0 0 "[ . 1 .]" 2
94 1 17 ASN H 1 19 ARG H 2.000 . 4.500 4.252 4.210 4.281 . 0 0 "[ . 1 .]" 2
95 1 16 ILE MG 1 17 ASN QD 2.000 . 7.000 4.373 3.840 5.220 . 0 0 "[ . 1 .]" 2
96 1 16 ILE MD 1 17 ASN HB3 2.000 . 5.500 4.436 3.760 4.648 . 0 0 "[ . 1 .]" 2
97 1 16 ILE MD 1 17 ASN HB2 2.000 . 5.000 2.990 2.223 3.333 . 0 0 "[ . 1 .]" 2
98 1 17 ASN HA 1 17 ASN HB3 2.000 . 3.000 2.637 2.520 2.686 . 0 0 "[ . 1 .]" 2
99 1 17 ASN HA 1 18 GLY H 2.000 . 3.000 2.971 2.942 2.996 . 0 0 "[ . 1 .]" 2
100 1 17 ASN HB3 1 18 GLY H 2.000 . 4.500 4.359 4.318 4.445 . 0 0 "[ . 1 .]" 2
101 1 17 ASN HB2 1 18 GLY H 2.000 . 4.500 4.129 4.056 4.171 . 0 0 "[ . 1 .]" 2
102 1 16 ILE MG 1 18 GLY H 2.000 . 7.500 5.036 4.833 5.241 . 0 0 "[ . 1 .]" 2
103 1 18 GLY H 1 19 ARG H 2.000 . 3.000 2.628 2.595 2.666 . 0 0 "[ . 1 .]" 2
104 1 18 GLY QA 1 19 ARG H 2.000 . 4.000 2.797 2.781 2.812 . 0 0 "[ . 1 .]" 2
105 1 17 ASN HA 1 19 ARG H 2.000 . 4.500 4.584 4.533 4.628 0.128 5 0 "[ . 1 .]" 2
106 1 17 ASN HB3 1 19 ARG H 2.000 . 4.500 4.442 4.340 4.580 0.080 15 0 "[ . 1 .]" 2
107 1 17 ASN HB2 1 19 ARG H 2.000 . 5.000 3.871 3.613 3.995 . 0 0 "[ . 1 .]" 2
108 1 16 ILE MG 1 19 ARG H 2.000 . 7.500 5.298 5.096 5.392 . 0 0 "[ . 1 .]" 2
109 1 15 CYS HA 1 19 ARG H 2.000 . 4.000 4.173 4.146 4.198 0.198 15 0 "[ . 1 .]" 2
110 1 19 ARG H 1 20 CYS H 2.000 . 4.500 4.340 4.172 4.457 . 0 0 "[ . 1 .]" 2
111 1 19 ARG HA 1 20 CYS H 2.000 . 2.500 2.247 2.169 2.427 . 0 0 "[ . 1 .]" 2
112 1 19 ARG QD 1 20 CYS H 2.000 . 6.500 4.330 2.533 5.477 . 0 0 "[ . 1 .]" 2
113 1 19 ARG QB 1 20 CYS H 2.000 . 5.500 3.238 2.512 3.838 . 0 0 "[ . 1 .]" 2
114 1 19 ARG QG 1 20 CYS H 2.000 . 5.500 3.328 2.234 4.241 . 0 0 "[ . 1 .]" 2
115 1 20 CYS HA 1 20 CYS HB2 2.000 . 3.000 2.412 2.392 2.432 . 0 0 "[ . 1 .]" 2
116 1 20 CYS HA 1 21 LYS H 2.000 . 2.500 2.183 2.143 2.215 . 0 0 "[ . 1 .]" 2
117 1 16 ILE MD 1 21 LYS H 2.000 . 7.500 5.181 3.434 5.999 . 0 0 "[ . 1 .]" 2
118 1 16 ILE H 1 21 LYS H 2.000 . 4.500 4.240 3.951 4.549 0.049 12 0 "[ . 1 .]" 2
119 1 21 LYS H 1 22 CYS H 2.000 . 4.500 4.517 4.409 4.555 0.055 13 0 "[ . 1 .]" 2
120 1 20 CYS H 1 21 LYS H 2.000 . 4.500 4.218 4.084 4.446 . 0 0 "[ . 1 .]" 2
121 1 16 ILE MD 1 21 LYS QE 2.000 . 6.500 3.976 2.677 4.786 . 0 0 "[ . 1 .]" 2
122 1 21 LYS HA 1 22 CYS H 2.000 . 2.500 2.325 2.284 2.501 0.001 15 0 "[ . 1 .]" 2
123 1 21 LYS QB 1 22 CYS H 2.000 . 5.500 3.254 2.734 3.565 . 0 0 "[ . 1 .]" 2
124 1 21 LYS QD 1 22 CYS H 2.000 . 5.500 3.827 2.765 4.759 . 0 0 "[ . 1 .]" 2
125 1 21 LYS QG 1 22 CYS H 2.000 . 5.500 2.755 1.999 4.095 . 0 0 "[ . 1 .]" 2
126 1 22 CYS H 1 23 TYR H 2.000 . 4.500 4.578 4.534 4.587 0.087 3 0 "[ . 1 .]" 2
127 1 9 CYS HB3 1 22 CYS HA 2.000 . 4.000 2.657 2.452 2.874 . 0 0 "[ . 1 .]" 2
128 1 22 CYS HA 1 22 CYS HB3 2.000 . 3.000 2.392 2.349 2.419 . 0 0 "[ . 1 .]" 2
129 1 22 CYS HA 1 23 TYR H 2.000 . 2.500 2.334 2.272 2.384 . 0 0 "[ . 1 .]" 2
130 1 13 GLY QA 1 23 TYR H 2.000 . 4.000 2.300 2.210 2.486 . 0 0 "[ . 1 .]" 2
131 1 22 CYS HB3 1 23 TYR H 2.000 . 3.000 2.668 2.498 2.792 . 0 0 "[ . 1 .]" 2
132 1 22 CYS HB2 1 23 TYR H 2.000 . 3.500 3.557 3.479 3.648 0.148 12 0 "[ . 1 .]" 2
133 1 9 CYS HB3 1 23 TYR H 2.000 . 4.500 3.549 3.356 3.842 . 0 0 "[ . 1 .]" 2
134 1 23 TYR H 1 23 TYR QD 2.000 . 5.500 3.368 3.080 3.533 . 0 0 "[ . 1 .]" 2
135 1 23 TYR H 1 23 TYR QE 2.000 . 7.000 5.161 5.005 5.293 . 0 0 "[ . 1 .]" 2
136 1 22 CYS HA 1 23 TYR QD 2.000 . 5.500 4.465 4.046 4.641 . 0 0 "[ . 1 .]" 2
137 1 22 CYS HA 1 23 TYR QE 2.000 . 6.500 5.620 5.324 5.818 . 0 0 "[ . 1 .]" 2
138 1 13 GLY QA 1 23 TYR QD 2.000 . 5.000 2.840 2.390 3.146 . 0 0 "[ . 1 .]" 2
139 1 13 GLY QA 1 23 TYR QE 2.000 . 6.500 4.027 3.669 4.294 . 0 0 "[ . 1 .]" 2
140 1 12 SER HA 1 23 TYR QD 2.000 . 7.000 4.056 3.820 4.401 . 0 0 "[ . 1 .]" 2
141 1 12 SER HA 1 23 TYR QE 2.000 . 6.500 5.600 5.163 5.781 . 0 0 "[ . 1 .]" 2
142 1 12 SER QB 1 23 TYR QD 2.000 . 6.000 2.950 2.315 3.637 . 0 0 "[ . 1 .]" 2
143 1 12 SER QB 1 23 TYR QE 2.000 . 7.000 4.777 3.945 5.502 . 0 0 "[ . 1 .]" 2
144 1 14 LYS QB 1 23 TYR QD 2.000 . 7.000 3.702 3.400 3.956 . 0 0 "[ . 1 .]" 2
145 1 14 LYS QB 1 23 TYR QE 2.000 . 6.000 2.562 2.247 2.905 . 0 0 "[ . 1 .]" 2
146 1 14 LYS QD 1 23 TYR QD 2.000 . 7.000 4.852 4.677 5.177 . 0 0 "[ . 1 .]" 2
147 1 14 LYS QD 1 23 TYR QE 2.000 . 6.500 3.209 2.774 3.521 . 0 0 "[ . 1 .]" 2
148 1 14 LYS QG 1 23 TYR QD 2.000 . 6.500 4.850 4.315 5.127 . 0 0 "[ . 1 .]" 2
149 1 14 LYS QG 1 23 TYR QE 2.000 . 6.000 2.916 2.161 3.377 . 0 0 "[ . 1 .]" 2
150 1 21 LYS QD 1 23 TYR QD 2.000 . 7.000 4.720 4.120 5.403 . 0 0 "[ . 1 .]" 2
151 1 21 LYS QD 1 23 TYR QE 2.000 . 7.000 4.594 3.445 5.349 . 0 0 "[ . 1 .]" 2
152 1 16 ILE MD 1 23 TYR QE 2.000 . 8.000 5.912 5.820 5.983 . 0 0 "[ . 1 .]" 2
153 1 23 TYR HA 1 23 TYR HB3 2.000 . 3.000 2.617 2.563 2.653 . 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 15
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 17.708
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0197
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0562
_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 0.014 0.014 14 0 "[ . 1 .]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 7 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 8 LYS 0.014 0.014 14 0 "[ . 1 .]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 12 SER 0.052 0.024 8 0 "[ . 1 .]"
1 14 LYS 1.093 0.136 10 0 "[ . 1 .]"
1 16 ILE 0.021 0.021 14 0 "[ . 1 .]"
1 19 ARG 0.021 0.021 14 0 "[ . 1 .]"
1 21 LYS 1.093 0.136 10 0 "[ . 1 .]"
1 23 TYR 0.052 0.024 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 4 SER O 1 8 LYS H 2.300 . 2.500 2.006 1.786 2.153 0.014 14 0 "[ . 1 .]" 3
2 1 5 CYS O 1 9 CYS H 2.300 . 2.500 1.914 1.829 2.099 . 0 0 "[ . 1 .]" 3
3 1 7 LYS O 1 10 LYS H 2.300 . 2.500 2.050 1.964 2.374 . 0 0 "[ . 1 .]" 3
4 1 14 LYS H 1 21 LYS O 2.300 . 2.500 1.729 1.664 1.803 0.136 10 0 "[ . 1 .]" 3
5 1 14 LYS O 1 21 LYS H 2.300 . 2.500 1.944 1.770 2.076 0.030 12 0 "[ . 1 .]" 3
6 1 12 SER O 1 23 TYR H 2.300 . 2.500 2.085 1.776 2.429 0.024 8 0 "[ . 1 .]" 3
7 1 16 ILE O 1 19 ARG H 2.100 . 2.300 2.060 1.936 2.179 . 0 0 "[ . 1 .]" 3
8 1 16 ILE H 1 19 ARG O 2.100 . 2.300 2.165 2.019 2.321 0.021 14 0 "[ . 1 .]" 3
9 1 4 SER O 1 8 LYS N 3.000 2.500 3.300 2.969 2.742 3.103 . 0 0 "[ . 1 .]" 3
10 1 5 CYS O 1 9 CYS N 3.000 2.500 3.300 2.844 2.755 3.032 . 0 0 "[ . 1 .]" 3
11 1 14 LYS N 1 21 LYS O 3.000 2.500 3.300 2.604 2.560 2.679 . 0 0 "[ . 1 .]" 3
12 1 14 LYS O 1 21 LYS N 3.000 2.500 3.300 2.813 2.706 2.966 . 0 0 "[ . 1 .]" 3
13 1 12 SER O 1 23 TYR N 3.000 2.500 3.300 2.999 2.705 3.319 0.019 11 0 "[ . 1 .]" 3
14 1 16 ILE O 1 19 ARG N 3.000 2.500 3.300 2.868 2.755 2.983 . 0 0 "[ . 1 .]" 3
15 1 16 ILE N 1 19 ARG O 3.000 2.500 3.300 3.018 2.861 3.166 . 0 0 "[ . 1 .]" 3
stop_
save_
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