NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377171 |
1g26   |
4656 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1g26
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 163
_Distance_constraint_stats_list.Viol_count 122
_Distance_constraint_stats_list.Viol_total 35.210
_Distance_constraint_stats_list.Viol_max 0.138
_Distance_constraint_stats_list.Viol_rms 0.0103
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0289
_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 1 VAL 0.117 0.051 6 0 "[ . 1]"
1 2 VAL 0.258 0.051 6 0 "[ . 1]"
1 3 HIS 0.076 0.034 2 0 "[ . 1]"
1 4 CYS 0.046 0.046 8 0 "[ . 1]"
1 5 ASP 0.181 0.068 10 0 "[ . 1]"
1 6 MET 0.030 0.018 5 0 "[ . 1]"
1 7 GLU 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.287 0.069 10 0 "[ . 1]"
1 9 ILE 0.282 0.068 10 0 "[ . 1]"
1 10 CYS 0.347 0.046 5 0 "[ . 1]"
1 11 PRO 1.010 0.085 2 0 "[ . 1]"
1 12 ASP 0.606 0.138 9 0 "[ . 1]"
1 13 GLY 0.647 0.138 9 0 "[ . 1]"
1 14 TYR 1.221 0.085 2 0 "[ . 1]"
1 15 THR 0.045 0.017 3 0 "[ . 1]"
1 16 CYS 0.000 0.000 . 0 "[ . 1]"
1 17 CYS 0.012 0.008 9 0 "[ . 1]"
1 18 ARG 0.308 0.069 10 0 "[ . 1]"
1 19 LEU 0.030 0.019 3 0 "[ . 1]"
1 20 PRO 0.009 0.009 3 0 "[ . 1]"
1 21 SER 0.166 0.041 2 0 "[ . 1]"
1 22 GLY 0.166 0.041 2 0 "[ . 1]"
1 23 ALA 0.000 0.000 . 0 "[ . 1]"
1 24 TRP 0.281 0.046 8 0 "[ . 1]"
1 25 GLY 0.141 0.021 6 0 "[ . 1]"
1 26 CYS 0.136 0.051 3 0 "[ . 1]"
1 27 CYS 0.227 0.055 1 0 "[ . 1]"
1 28 PRO 0.313 0.055 1 0 "[ . 1]"
1 29 PHE 0.094 0.051 8 0 "[ . 1]"
1 30 THR 0.000 0.000 . 0 "[ . 1]"
1 31 GLN 0.007 0.007 10 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 VAL QG 1 3 HIS H 2.000 . 5.000 3.288 2.013 3.692 . 0 0 "[ . 1]" 1
2 1 3 HIS QB 1 4 CYS H 2.000 . 5.000 3.721 3.363 4.025 . 0 0 "[ . 1]" 1
3 1 3 HIS HA 1 4 CYS H 2.000 . 2.500 2.296 2.209 2.424 . 0 0 "[ . 1]" 1
4 1 4 CYS QB 1 5 ASP H 2.000 . 5.000 2.758 2.206 3.398 . 0 0 "[ . 1]" 1
5 1 5 ASP QB 1 6 MET H 2.000 . 3.000 2.112 1.982 2.604 0.018 5 0 "[ . 1]" 1
6 1 6 MET QB 1 7 GLU H 2.000 . 5.000 2.822 2.195 3.563 . 0 0 "[ . 1]" 1
7 1 8 VAL HB 1 9 ILE H 2.000 . 5.000 4.136 3.206 4.614 . 0 0 "[ . 1]" 1
8 1 8 VAL HA 1 9 ILE H 2.000 . 2.500 2.306 2.205 2.491 . 0 0 "[ . 1]" 1
9 1 9 ILE HA 1 10 CYS H 2.000 . 2.500 2.272 2.208 2.406 . 0 0 "[ . 1]" 1
10 1 9 ILE HB 1 10 CYS H 2.000 . 5.000 4.068 3.432 4.532 . 0 0 "[ . 1]" 1
11 1 10 CYS HA 1 11 PRO QD 2.000 . 3.000 2.008 1.954 2.111 0.046 5 0 "[ . 1]" 1
12 1 10 CYS H 1 11 PRO QD 2.000 . 5.000 4.362 4.242 4.399 . 0 0 "[ . 1]" 1
13 1 11 PRO QB 1 12 ASP H 2.000 . 5.000 3.631 2.479 4.019 . 0 0 "[ . 1]" 1
14 1 12 ASP QB 1 13 GLY H 2.000 . 3.000 2.586 1.992 3.089 0.089 9 0 "[ . 1]" 1
15 1 13 GLY QA 1 14 TYR H 2.000 . 5.000 2.864 2.723 2.976 . 0 0 "[ . 1]" 1
16 1 13 GLY H 1 14 TYR H 2.000 . 3.000 2.798 2.269 3.015 0.015 8 0 "[ . 1]" 1
17 1 14 TYR QD 1 15 THR H 2.000 . 5.000 3.737 3.103 4.081 . 0 0 "[ . 1]" 1
18 1 14 TYR HA 1 15 THR H 2.000 . 2.500 2.409 2.313 2.510 0.010 4 0 "[ . 1]" 1
19 1 14 TYR QB 1 15 THR H 2.000 . 3.000 2.596 2.296 2.892 . 0 0 "[ . 1]" 1
20 1 15 THR HA 1 16 CYS H 2.000 . 3.000 2.247 2.205 2.292 . 0 0 "[ . 1]" 1
21 1 15 THR HB 1 16 CYS H 2.000 . 5.000 3.898 3.306 4.340 . 0 0 "[ . 1]" 1
22 1 17 CYS HA 1 18 ARG H 2.000 . 2.500 2.249 2.217 2.312 . 0 0 "[ . 1]" 1
23 1 18 ARG HA 1 19 LEU H 2.000 . 3.000 2.237 2.206 2.314 . 0 0 "[ . 1]" 1
24 1 18 ARG QB 1 19 LEU H 2.000 . 5.000 3.424 3.054 3.729 . 0 0 "[ . 1]" 1
25 1 18 ARG QG 1 19 LEU H 2.000 . 5.000 3.330 2.808 3.560 . 0 0 "[ . 1]" 1
26 1 18 ARG QD 1 19 LEU H 2.000 . 5.000 3.834 3.320 4.790 . 0 0 "[ . 1]" 1
27 1 19 LEU H 1 20 PRO QD 2.000 . 5.000 4.356 4.304 4.396 . 0 0 "[ . 1]" 1
28 1 20 PRO QD 1 21 SER H 2.000 . 5.000 2.802 2.534 3.588 . 0 0 "[ . 1]" 1
29 1 20 PRO QB 1 21 SER H 2.000 . 5.000 3.675 3.424 4.014 . 0 0 "[ . 1]" 1
30 1 20 PRO QG 1 21 SER H 2.000 . 5.000 3.261 2.737 4.282 . 0 0 "[ . 1]" 1
31 1 21 SER H 1 22 GLY H 2.000 . 3.000 2.619 1.970 2.868 0.030 8 0 "[ . 1]" 1
32 1 21 SER HA 1 22 GLY H 2.000 . 3.000 3.007 2.975 3.041 0.041 2 0 "[ . 1]" 1
33 1 21 SER QB 1 22 GLY H 2.000 . 5.000 3.761 3.682 3.869 . 0 0 "[ . 1]" 1
34 1 22 GLY H 1 23 ALA H 2.000 . 3.000 2.735 2.543 2.982 . 0 0 "[ . 1]" 1
35 1 22 GLY QA 1 23 ALA H 2.000 . 5.000 2.672 2.468 2.918 . 0 0 "[ . 1]" 1
36 1 23 ALA MB 1 24 TRP H 2.000 . 3.000 2.347 2.090 2.590 . 0 0 "[ . 1]" 1
37 1 24 TRP HE3 1 25 GLY H 2.000 . 3.000 2.221 1.985 2.491 0.015 9 0 "[ . 1]" 1
38 1 24 TRP HZ3 1 25 GLY H 2.000 . 5.000 4.322 4.084 4.606 . 0 0 "[ . 1]" 1
39 1 24 TRP HA 1 25 GLY H 2.000 . 2.500 2.297 2.285 2.328 . 0 0 "[ . 1]" 1
40 1 24 TRP QB 1 25 GLY H 2.000 . 3.000 3.011 3.005 3.021 0.021 6 0 "[ . 1]" 1
41 1 25 GLY QA 1 26 CYS H 2.000 . 3.000 2.202 2.165 2.270 . 0 0 "[ . 1]" 1
42 1 26 CYS HA 1 27 CYS H 2.000 . 2.500 2.227 2.214 2.245 . 0 0 "[ . 1]" 1
43 1 26 CYS QB 1 27 CYS H 2.000 . 5.000 3.591 3.292 3.813 . 0 0 "[ . 1]" 1
44 1 27 CYS H 1 28 PRO QD 2.000 . 5.000 4.316 4.094 4.411 . 0 0 "[ . 1]" 1
45 1 27 CYS HA 1 28 PRO QD 2.000 . 2.500 1.990 1.945 2.056 0.055 1 0 "[ . 1]" 1
46 1 27 CYS QB 1 28 PRO QD 2.000 . 5.000 2.768 2.186 3.354 . 0 0 "[ . 1]" 1
47 1 28 PRO HA 1 29 PHE H 2.000 . 3.000 2.325 2.271 2.436 . 0 0 "[ . 1]" 1
48 1 28 PRO QB 1 29 PHE H 2.000 . 3.000 2.946 2.668 3.051 0.051 8 0 "[ . 1]" 1
49 1 29 PHE QB 1 30 THR H 2.000 . 5.000 3.683 3.075 4.007 . 0 0 "[ . 1]" 1
50 1 30 THR HA 1 31 GLN H 2.000 . 3.000 2.623 2.268 2.998 . 0 0 "[ . 1]" 1
51 1 15 THR H 1 27 CYS H 2.000 . 3.000 2.797 2.573 2.996 . 0 0 "[ . 1]" 1
52 1 14 TYR QD 1 27 CYS H 2.000 . 5.000 4.167 3.823 4.583 . 0 0 "[ . 1]" 1
53 1 18 ARG HE 1 24 TRP HE1 2.000 . 5.000 3.751 2.067 4.998 . 0 0 "[ . 1]" 1
54 1 16 CYS HA 1 27 CYS H 2.000 . 5.000 3.974 3.713 4.252 . 0 0 "[ . 1]" 1
55 1 14 TYR QB 1 27 CYS H 2.000 . 5.000 3.583 3.044 4.273 . 0 0 "[ . 1]" 1
56 1 18 ARG QD 1 24 TRP HE1 2.000 . 5.000 4.373 3.193 4.991 . 0 0 "[ . 1]" 1
57 1 8 VAL QG 1 24 TRP HE1 2.000 . 5.000 4.288 3.664 5.020 0.020 10 0 "[ . 1]" 1
58 1 15 THR H 1 29 PHE H 2.000 . 5.000 4.746 4.435 5.010 0.010 5 0 "[ . 1]" 1
59 1 18 ARG H 1 24 TRP HZ3 2.000 . 5.000 2.977 2.270 3.709 . 0 0 "[ . 1]" 1
60 1 13 GLY H 1 14 TYR QD 2.000 . 5.000 3.639 3.084 4.451 . 0 0 "[ . 1]" 1
61 1 19 LEU H 1 24 TRP HE3 2.000 . 5.000 4.770 4.360 5.019 0.019 3 0 "[ . 1]" 1
62 1 17 CYS H 1 26 CYS HA 2.000 . 4.000 3.186 2.559 3.542 . 0 0 "[ . 1]" 1
63 1 19 LEU H 1 24 TRP HA 2.000 . 5.000 3.063 2.825 3.329 . 0 0 "[ . 1]" 1
64 1 15 THR H 1 28 PRO HA 2.000 . 4.000 3.595 3.081 3.965 . 0 0 "[ . 1]" 1
65 1 15 THR H 1 27 CYS QB 2.000 . 5.000 3.860 3.526 4.771 . 0 0 "[ . 1]" 1
66 1 13 GLY H 1 14 TYR QB 2.000 . 5.000 4.638 3.992 5.018 0.018 10 0 "[ . 1]" 1
67 1 2 VAL QG 1 13 GLY H 2.000 . 5.000 4.279 2.824 5.037 0.037 5 0 "[ . 1]" 1
68 1 14 TYR HA 1 29 PHE H 2.000 . 4.000 3.492 3.147 3.814 . 0 0 "[ . 1]" 1
69 1 3 HIS HA 1 5 ASP H 2.000 . 5.000 3.592 3.188 3.976 . 0 0 "[ . 1]" 1
70 1 5 ASP H 1 9 ILE HA 2.000 . 4.000 3.975 3.846 4.068 0.068 10 0 "[ . 1]" 1
71 1 12 ASP HA 1 14 TYR H 2.000 . 4.000 3.684 3.286 3.994 . 0 0 "[ . 1]" 1
72 1 29 PHE HA 1 31 GLN QE 2.000 . 5.000 4.512 3.419 5.007 0.007 10 0 "[ . 1]" 1
73 1 3 HIS QB 1 5 ASP H 2.000 . 5.000 3.707 3.176 4.586 . 0 0 "[ . 1]" 1
74 1 6 MET H 1 8 VAL QG 2.000 . 5.000 4.163 2.354 4.778 . 0 0 "[ . 1]" 1
75 1 2 VAL QG 1 14 TYR H 2.000 . 5.000 4.537 3.531 4.998 . 0 0 "[ . 1]" 1
76 1 5 ASP H 1 8 VAL QG 2.000 . 5.000 3.377 2.553 4.665 . 0 0 "[ . 1]" 1
77 1 29 PHE QD 1 31 GLN H 2.000 . 5.000 4.235 2.012 4.925 . 0 0 "[ . 1]" 1
78 1 18 ARG HE 1 24 TRP HH2 2.000 . 5.000 4.411 3.692 5.007 0.007 5 0 "[ . 1]" 1
79 1 14 TYR QD 1 27 CYS HA 2.000 . 5.000 3.459 2.915 3.993 . 0 0 "[ . 1]" 1
80 1 17 CYS HA 1 24 TRP HZ3 2.000 . 5.000 2.793 2.140 3.168 . 0 0 "[ . 1]" 1
81 1 17 CYS HA 1 24 TRP HH2 2.000 . 5.000 4.782 4.331 5.008 0.008 9 0 "[ . 1]" 1
82 1 14 TYR QD 1 26 CYS QB 2.000 . 5.000 3.490 2.696 4.056 . 0 0 "[ . 1]" 1
83 1 29 PHE QE 1 31 GLN QG 2.000 . 5.000 4.340 3.329 4.923 . 0 0 "[ . 1]" 1
84 1 11 PRO QG 1 14 TYR QD 2.000 . 3.000 2.114 1.915 2.867 0.085 4 0 "[ . 1]" 1
85 1 15 THR MG 1 29 PHE QD 2.000 . 5.000 2.840 2.128 3.732 . 0 0 "[ . 1]" 1
86 1 16 CYS HA 1 26 CYS HA 2.000 . 5.000 2.635 2.293 3.225 . 0 0 "[ . 1]" 1
87 1 18 ARG HA 1 19 LEU QB 2.000 . 5.000 3.977 3.956 3.999 . 0 0 "[ . 1]" 1
88 1 14 TYR QB 1 26 CYS HA 2.000 . 5.000 3.778 3.164 4.255 . 0 0 "[ . 1]" 1
89 1 11 PRO QD 1 14 TYR QB 2.000 . 5.000 2.622 2.132 3.313 . 0 0 "[ . 1]" 1
90 1 14 TYR HA 1 28 PRO QB 2.000 . 5.000 3.991 3.527 4.616 . 0 0 "[ . 1]" 1
91 1 11 PRO QG 1 14 TYR QB 2.000 . 5.000 3.735 2.932 4.632 . 0 0 "[ . 1]" 1
92 1 2 VAL HB 1 10 CYS QB 2.000 . 5.000 3.803 3.062 4.825 . 0 0 "[ . 1]" 1
93 1 19 LEU QB 1 20 PRO QG 2.000 . 5.000 3.833 3.551 4.087 . 0 0 "[ . 1]" 1
94 1 17 CYS HA 1 18 ARG QB 2.000 . 5.000 3.982 3.913 4.052 . 0 0 "[ . 1]" 1
95 1 18 ARG HA 1 25 GLY H 2.000 . 4.000 3.378 3.076 3.784 . 0 0 "[ . 1]" 1
96 1 14 TYR HA 1 15 THR MG 2.000 . 5.000 3.372 2.988 3.992 . 0 0 "[ . 1]" 1
97 1 19 LEU QD 1 25 GLY QA 2.000 . 5.000 2.867 2.437 3.178 . 0 0 "[ . 1]" 1
98 1 18 ARG HA 1 19 LEU QD 2.000 . 5.000 4.125 3.876 4.372 . 0 0 "[ . 1]" 1
99 1 15 THR H 1 26 CYS HA 2.000 . 5.000 4.106 3.708 4.704 . 0 0 "[ . 1]" 1
100 1 11 PRO QD 1 14 TYR QD 2.000 . 5.000 2.441 1.982 3.189 0.018 6 0 "[ . 1]" 1
101 1 1 VAL HB 1 2 VAL H 2.000 . 3.000 2.483 1.997 3.006 0.006 1 0 "[ . 1]" 1
102 1 2 VAL H 1 12 ASP HA 2.000 . 5.000 4.797 4.230 5.022 0.022 4 0 "[ . 1]" 1
103 1 2 VAL HB 1 10 CYS H 2.000 . 5.000 3.813 2.997 5.046 0.046 5 0 "[ . 1]" 1
104 1 1 VAL QG 1 3 HIS H 2.000 . 5.000 3.701 2.577 4.901 . 0 0 "[ . 1]" 1
105 1 18 ARG H 1 24 TRP HE3 2.000 . 5.000 3.962 3.404 4.367 . 0 0 "[ . 1]" 1
106 1 3 HIS QB 1 9 ILE HA 2.000 . 5.000 4.620 4.195 5.034 0.034 2 0 "[ . 1]" 1
107 1 2 VAL H 1 10 CYS QB 2.000 . 5.000 4.433 3.869 4.703 . 0 0 "[ . 1]" 1
108 1 19 LEU QD 1 25 GLY H 2.000 . 5.000 3.887 3.582 4.397 . 0 0 "[ . 1]" 1
109 1 2 VAL H 1 9 ILE QG 2.000 . 5.000 3.779 2.601 5.028 0.028 4 0 "[ . 1]" 1
110 1 4 CYS QB 1 24 TRP QB 2.000 . 5.000 4.507 3.086 5.046 0.046 8 0 "[ . 1]" 1
111 1 2 VAL H 1 10 CYS H 2.000 . 4.000 3.647 3.196 4.005 0.005 10 0 "[ . 1]" 1
112 1 3 HIS HA 1 10 CYS H 2.000 . 5.000 3.944 3.426 4.209 . 0 0 "[ . 1]" 1
113 1 2 VAL QG 1 10 CYS H 2.000 . 5.000 3.641 2.064 4.274 . 0 0 "[ . 1]" 1
114 1 10 CYS QB 1 14 TYR H 2.000 . 5.000 3.742 3.123 4.410 . 0 0 "[ . 1]" 1
115 1 15 THR MG 1 29 PHE H 2.000 . 5.000 3.969 3.028 4.714 . 0 0 "[ . 1]" 1
116 1 16 CYS HA 1 24 TRP HZ3 2.000 . 5.000 4.216 3.466 4.792 . 0 0 "[ . 1]" 1
117 1 16 CYS QB 1 24 TRP HZ3 2.000 . 5.000 3.051 2.345 3.864 . 0 0 "[ . 1]" 1
118 1 14 TYR QD 1 28 PRO QB 2.000 . 5.000 3.218 2.411 4.046 . 0 0 "[ . 1]" 1
119 1 8 VAL QG 1 24 TRP HE3 2.000 . 5.000 3.936 3.306 4.714 . 0 0 "[ . 1]" 1
120 1 18 ARG QG 1 24 TRP HZ3 2.000 . 5.000 3.464 2.803 4.159 . 0 0 "[ . 1]" 1
121 1 14 TYR QD 1 28 PRO QD 2.000 . 5.000 2.839 2.002 3.686 . 0 0 "[ . 1]" 1
122 1 15 THR HA 1 16 CYS QB 2.000 . 5.000 4.158 3.925 4.576 . 0 0 "[ . 1]" 1
123 1 14 TYR QB 1 15 THR HA 2.000 . 5.000 4.242 4.109 4.351 . 0 0 "[ . 1]" 1
124 1 10 CYS QB 1 14 TYR QB 2.000 . 5.000 2.271 1.974 3.079 0.026 3 0 "[ . 1]" 1
125 1 28 PRO HA 1 29 PHE QB 2.000 . 5.000 3.948 3.785 4.335 . 0 0 "[ . 1]" 1
126 1 2 VAL HA 1 3 HIS QB 2.000 . 5.000 4.312 3.836 4.741 . 0 0 "[ . 1]" 1
127 1 8 VAL QG 1 25 GLY H 2.000 . 5.000 4.124 3.744 4.612 . 0 0 "[ . 1]" 1
128 1 8 VAL QG 1 26 CYS H 2.000 . 5.000 4.409 3.636 4.812 . 0 0 "[ . 1]" 1
129 1 3 HIS HA 1 9 ILE HB 2.000 . 5.000 3.018 2.165 4.621 . 0 0 "[ . 1]" 1
130 1 8 VAL QG 1 25 GLY QA 2.000 . 5.000 3.910 2.961 4.709 . 0 0 "[ . 1]" 1
131 1 3 HIS HA 1 9 ILE QG 2.000 . 5.000 2.787 1.969 4.517 0.031 6 0 "[ . 1]" 1
132 1 2 VAL QG 1 10 CYS QB 2.000 . 5.000 3.482 1.993 4.305 0.007 5 0 "[ . 1]" 1
133 1 1 VAL HB 1 9 ILE HB 2.000 . 5.000 4.820 4.237 5.020 0.020 6 0 "[ . 1]" 1
134 1 1 VAL HB 1 9 ILE QG 2.000 . 5.000 2.930 2.036 4.869 . 0 0 "[ . 1]" 1
135 1 1 VAL QG 1 9 ILE QG 2.000 . 5.000 3.033 1.996 4.617 0.004 8 0 "[ . 1]" 1
136 1 8 VAL QG 1 18 ARG QG 2.000 . 5.000 5.007 4.838 5.069 0.069 10 0 "[ . 1]" 1
137 1 10 CYS HA 1 14 TYR QD 2.000 . 5.000 4.764 4.393 5.044 0.044 2 0 "[ . 1]" 1
138 1 15 THR HB 1 29 PHE QD 2.000 . 5.000 4.027 2.033 4.926 . 0 0 "[ . 1]" 1
139 1 13 GLY QA 1 14 TYR QD 2.000 . 5.000 3.224 2.660 3.901 . 0 0 "[ . 1]" 1
140 1 11 PRO HA 1 14 TYR QD 2.000 . 5.000 5.040 4.945 5.085 0.085 2 0 "[ . 1]" 1
141 1 11 PRO QB 1 14 TYR QD 2.000 . 5.000 3.678 3.303 4.270 . 0 0 "[ . 1]" 1
142 1 15 THR MG 1 29 PHE QE 2.000 . 5.000 3.992 2.501 5.017 0.017 3 0 "[ . 1]" 1
143 1 14 TYR QD 1 26 CYS HA 2.000 . 5.000 4.881 4.103 5.051 0.051 3 0 "[ . 1]" 1
144 1 14 TYR HA 1 28 PRO HA 2.000 . 3.000 2.325 1.974 2.868 0.026 4 0 "[ . 1]" 1
145 1 18 ARG HA 1 24 TRP HA 2.000 . 4.000 2.169 1.966 2.326 0.034 10 0 "[ . 1]" 1
146 1 27 CYS HA 1 28 PRO QB 2.000 . 5.000 4.566 4.554 4.584 . 0 0 "[ . 1]" 1
147 1 27 CYS HA 1 28 PRO QG 2.000 . 5.000 3.897 3.843 3.963 . 0 0 "[ . 1]" 1
148 1 19 LEU QB 1 24 TRP HA 2.000 . 5.000 4.150 3.912 4.506 . 0 0 "[ . 1]" 1
149 1 1 VAL HA 1 11 PRO HA 2.000 . 5.000 3.326 2.067 4.980 . 0 0 "[ . 1]" 1
150 1 2 VAL QG 1 12 ASP HA 2.000 . 3.000 2.264 1.990 2.798 0.010 10 0 "[ . 1]" 1
151 1 1 VAL HA 1 2 VAL QG 2.000 . 5.000 3.350 3.058 4.050 . 0 0 "[ . 1]" 1
152 1 19 LEU QD 1 20 PRO QD 2.000 . 5.000 2.127 1.991 2.468 0.009 3 0 "[ . 1]" 1
153 1 19 LEU QB 1 20 PRO QD 2.000 . 5.000 2.316 2.002 2.523 . 0 0 "[ . 1]" 1
154 1 7 GLU QB 1 8 VAL QG 2.000 . 5.000 3.409 2.411 4.185 . 0 0 "[ . 1]" 1
155 1 1 VAL QG 1 2 VAL HB 2.000 . 5.000 4.782 3.757 5.051 0.051 6 0 "[ . 1]" 1
156 1 1 VAL QG 1 11 PRO HA 2.000 . 5.000 3.029 2.043 4.133 . 0 0 "[ . 1]" 1
157 1 14 TYR QB 1 28 PRO HA 2.000 . 5.000 3.789 3.175 4.334 . 0 0 "[ . 1]" 1
158 1 1 VAL QG 1 9 ILE HB 2.000 . 5.000 4.300 3.461 4.938 . 0 0 "[ . 1]" 1
159 1 10 CYS HA 1 14 TYR QB 2.000 . 5.000 4.037 3.507 4.500 . 0 0 "[ . 1]" 1
160 1 12 ASP H 1 13 GLY H 2.000 . 4.000 3.562 2.703 4.138 0.138 9 0 "[ . 1]" 1
161 1 12 ASP HA 1 13 GLY H 2.000 . 4.000 3.282 2.189 3.591 . 0 0 "[ . 1]" 1
162 1 4 CYS HA 1 16 CYS QB 2.000 . 5.000 4.145 3.390 4.934 . 0 0 "[ . 1]" 1
163 1 10 CYS QB 1 26 CYS HA 2.000 . 5.000 4.596 3.733 4.969 . 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 28
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 2.739
_Distance_constraint_stats_list.Viol_max 0.046
_Distance_constraint_stats_list.Viol_rms 0.0050
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0183
_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 VAL 0.000 0.000 . 0 "[ . 1]"
1 3 HIS 0.017 0.017 6 0 "[ . 1]"
1 5 ASP 0.000 0.000 . 0 "[ . 1]"
1 6 MET 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.000 0.000 . 0 "[ . 1]"
1 9 ILE 0.017 0.017 6 0 "[ . 1]"
1 10 CYS 0.000 0.000 . 0 "[ . 1]"
1 11 PRO 0.000 0.000 . 0 "[ . 1]"
1 17 CYS 0.000 0.000 . 0 "[ . 1]"
1 18 ARG 0.011 0.011 2 0 "[ . 1]"
1 19 LEU 0.245 0.046 1 0 "[ . 1]"
1 20 PRO 0.000 0.000 . 0 "[ . 1]"
1 21 SER 0.000 0.000 . 0 "[ . 1]"
1 22 GLY 0.103 0.033 8 0 "[ . 1]"
1 23 ALA 0.153 0.046 1 0 "[ . 1]"
1 24 TRP 0.000 0.000 . 0 "[ . 1]"
1 25 GLY 0.000 0.000 . 0 "[ . 1]"
1 27 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 19 LEU H 1 23 ALA H 2.000 . 5.000 2.920 2.499 3.263 . 0 0 "[ . 1]" 2
2 1 19 LEU QB 1 23 ALA H 2.000 . 3.000 2.720 2.371 2.990 . 0 0 "[ . 1]" 2
3 1 19 LEU QD 1 23 ALA H 2.000 . 5.000 4.035 3.777 4.292 . 0 0 "[ . 1]" 2
4 1 21 SER QB 1 23 ALA H 2.000 . 5.000 4.142 3.194 4.881 . 0 0 "[ . 1]" 2
5 1 19 LEU H 1 23 ALA MB 2.000 . 3.000 3.010 2.972 3.046 0.046 1 0 "[ . 1]" 2
6 1 19 LEU QD 1 23 ALA MB 2.000 . 3.000 2.318 2.147 2.628 . 0 0 "[ . 1]" 2
7 1 18 ARG QD 1 22 GLY QA 2.000 . 3.000 2.852 2.443 3.011 0.011 2 0 "[ . 1]" 2
8 1 3 HIS HA 1 9 ILE MD 2.000 . 5.000 3.265 2.259 4.183 . 0 0 "[ . 1]" 2
9 1 3 HIS QB 1 9 ILE MD 2.000 . 5.000 3.864 2.374 4.930 . 0 0 "[ . 1]" 2
10 1 3 HIS HA 1 9 ILE MG 2.000 . 5.000 3.746 2.016 4.752 . 0 0 "[ . 1]" 2
11 1 3 HIS HA 1 9 ILE HA 2.000 . 3.000 2.687 2.441 3.017 0.017 6 0 "[ . 1]" 2
12 1 1 VAL HB 1 10 CYS H 2.000 . 5.000 4.542 4.206 4.869 . 0 0 "[ . 1]" 2
13 1 18 ARG HE 1 24 TRP HZ2 2.000 . 5.000 3.221 2.695 3.887 . 0 0 "[ . 1]" 2
14 1 19 LEU HA 1 21 SER H 2.000 . 5.000 4.003 3.904 4.278 . 0 0 "[ . 1]" 2
15 1 19 LEU QB 1 21 SER H 2.000 . 5.000 2.143 2.037 2.716 . 0 0 "[ . 1]" 2
16 1 19 LEU QD 1 22 GLY H 2.000 . 5.000 4.975 4.842 5.033 0.033 8 0 "[ . 1]" 2
17 1 19 LEU QD 1 21 SER H 2.000 . 5.000 3.168 2.818 3.808 . 0 0 "[ . 1]" 2
18 1 18 ARG HA 1 24 TRP HE3 2.000 . 5.000 2.909 2.527 3.249 . 0 0 "[ . 1]" 2
19 1 18 ARG HA 1 24 TRP HZ3 2.000 . 5.000 3.843 3.473 4.229 . 0 0 "[ . 1]" 2
20 1 10 CYS QB 1 11 PRO QG 2.000 . 5.000 4.154 3.735 4.712 . 0 0 "[ . 1]" 2
21 1 5 ASP QB 1 6 MET QB 2.000 . 5.000 3.826 3.545 4.305 . 0 0 "[ . 1]" 2
22 1 8 VAL QG 1 24 TRP HD1 2.000 . 5.000 3.163 2.357 3.627 . 0 0 "[ . 1]" 2
23 1 10 CYS HA 1 11 PRO QB 2.000 . 5.000 4.565 4.547 4.608 . 0 0 "[ . 1]" 2
24 1 18 ARG QG 1 24 TRP HZ2 2.000 . 5.000 2.967 2.491 3.332 . 0 0 "[ . 1]" 2
25 1 8 VAL HB 1 24 TRP QB 2.000 . 5.000 3.524 2.099 4.217 . 0 0 "[ . 1]" 2
26 1 20 PRO HA 1 21 SER H 2.000 . 5.000 3.330 2.907 3.488 . 0 0 "[ . 1]" 2
27 1 17 CYS H 1 27 CYS H 2.000 . 5.000 4.110 3.540 4.747 . 0 0 "[ . 1]" 2
28 1 19 LEU H 1 25 GLY H 2.000 . 5.000 4.320 4.152 4.476 . 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 10
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 9.688
_Distance_constraint_stats_list.Viol_max 0.084
_Distance_constraint_stats_list.Viol_rms 0.0167
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0097
_Distance_constraint_stats_list.Viol_average_violations_only 0.0225
_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 15 THR 0.613 0.084 3 0 "[ . 1]"
1 17 CYS 0.286 0.039 2 0 "[ . 1]"
1 19 LEU 0.070 0.018 6 0 "[ . 1]"
1 23 ALA 0.070 0.018 6 0 "[ . 1]"
1 25 GLY 0.286 0.039 2 0 "[ . 1]"
1 27 CYS 0.613 0.084 3 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 19 LEU H 1 23 ALA O 1.800 . 2.000 1.922 1.820 2.017 0.017 1 0 "[ . 1]" 3
2 1 19 LEU N 1 23 ALA O 2.700 2.700 3.000 2.781 2.682 2.888 0.018 6 0 "[ . 1]" 3
3 1 17 CYS H 1 25 GLY O 1.800 . 2.000 1.937 1.792 2.028 0.028 8 0 "[ . 1]" 3
4 1 17 CYS N 1 25 GLY O 2.700 2.700 3.000 2.796 2.691 2.937 0.009 10 0 "[ . 1]" 3
5 1 17 CYS O 1 25 GLY H 1.800 . 2.000 1.952 1.787 2.034 0.034 2 0 "[ . 1]" 3
6 1 17 CYS O 1 25 GLY N 2.700 2.700 3.000 2.706 2.661 2.760 0.039 2 0 "[ . 1]" 3
7 1 15 THR O 1 27 CYS H 1.800 . 2.000 2.021 1.883 2.084 0.084 3 0 "[ . 1]" 3
8 1 15 THR O 1 27 CYS N 2.700 2.700 3.000 2.954 2.786 3.012 0.012 3 0 "[ . 1]" 3
9 1 15 THR H 1 27 CYS O 1.800 . 2.000 1.803 1.735 1.897 0.065 10 0 "[ . 1]" 3
10 1 15 THR N 1 27 CYS O 2.700 2.700 3.000 2.729 2.622 2.846 0.078 8 0 "[ . 1]" 3
stop_
save_
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