NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407114 |
1y29   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1y29
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 209
_Distance_constraint_stats_list.Viol_count 222
_Distance_constraint_stats_list.Viol_total 180.293
_Distance_constraint_stats_list.Viol_max 0.183
_Distance_constraint_stats_list.Viol_rms 0.0124
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0406
_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 0.197 0.051 4 0 "[ . 1 . 2]"
1 3 LEU 0.363 0.073 10 0 "[ . 1 . 2]"
1 4 PRO 0.024 0.024 2 0 "[ . 1 . 2]"
1 5 PRO 0.005 0.005 14 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 0.029 0.024 2 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.042 0.016 10 0 "[ . 1 . 2]"
1 10 TYR 0.177 0.069 19 0 "[ . 1 . 2]"
1 11 GLY 0.090 0.038 10 0 "[ . 1 . 2]"
1 12 ALA 0.293 0.067 10 0 "[ . 1 . 2]"
1 13 THR 0.906 0.122 2 0 "[ . 1 . 2]"
1 14 GLN 0.906 0.122 2 0 "[ . 1 . 2]"
1 15 LYS 2.273 0.183 11 0 "[ . 1 . 2]"
1 16 ILE 3.896 0.183 11 0 "[ . 1 . 2]"
1 17 PRO 0.152 0.089 16 0 "[ . 1 . 2]"
1 18 CYS 0.173 0.096 11 0 "[ . 1 . 2]"
1 19 CYS 0.031 0.024 1 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 VAL 2.285 0.083 8 0 "[ . 1 . 2]"
1 22 CYS 2.082 0.083 8 0 "[ . 1 . 2]"
1 23 SER 0.530 0.159 11 0 "[ . 1 . 2]"
1 24 HIS 0.358 0.159 11 0 "[ . 1 . 2]"
1 25 ASN 0.360 0.059 11 0 "[ . 1 . 2]"
1 26 LYS 0.749 0.074 1 0 "[ . 1 . 2]"
1 27 CYS 0.349 0.096 11 0 "[ . 1 . 2]"
1 28 THR 0.075 0.034 3 0 "[ . 1 . 2]"
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 H 1 2 CYS QB 3.300 . 4.300 2.773 2.149 3.321 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 17 PRO QD 4.000 . 5.000 3.982 3.683 4.335 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 17 PRO QG 4.000 . 5.000 3.480 2.828 3.926 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 16 ILE MD 4.000 . 5.000 3.655 2.231 4.152 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS QB 1 16 ILE MD 5.000 . 7.000 4.961 3.661 5.250 . 0 0 "[ . 1 . 2]" 1
6 1 3 LEU H 1 3 LEU HA 3.000 . 3.000 2.934 2.872 2.965 . 0 0 "[ . 1 . 2]" 1
7 1 3 LEU H 1 3 LEU HG 4.000 . 4.000 2.650 2.060 4.073 0.073 10 0 "[ . 1 . 2]" 1
8 1 3 LEU H 1 3 LEU QD 4.000 . 6.400 2.511 1.925 3.208 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS QB 1 3 LEU H 4.000 . 5.000 2.551 2.244 3.506 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HA 1 3 LEU H 2.500 . 2.500 2.475 2.341 2.551 0.051 4 0 "[ . 1 . 2]" 1
11 1 3 LEU H 1 19 CYS HA 5.000 . 5.000 4.562 4.133 4.992 . 0 0 "[ . 1 . 2]" 1
12 1 3 LEU HA 1 4 PRO QD 3.000 . 4.000 2.051 1.969 2.141 . 0 0 "[ . 1 . 2]" 1
13 1 3 LEU HA 1 3 LEU HG 3.000 . 3.000 2.556 2.180 2.951 . 0 0 "[ . 1 . 2]" 1
14 1 3 LEU HA 1 3 LEU QD 3.000 . 5.400 2.614 2.094 3.013 . 0 0 "[ . 1 . 2]" 1
15 1 4 PRO HA 1 5 PRO QD 3.000 . 4.000 2.168 2.070 2.264 . 0 0 "[ . 1 . 2]" 1
16 1 4 PRO HA 1 19 CYS QB 4.000 . 5.000 3.823 3.104 4.377 . 0 0 "[ . 1 . 2]" 1
17 1 4 PRO QB 1 4 PRO QD 3.000 . 5.000 2.793 2.748 2.835 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU QB 1 4 PRO QD 3.000 . 5.000 2.389 1.983 2.870 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU QD 1 4 PRO QD 4.000 . 7.400 2.847 2.168 3.334 . 0 0 "[ . 1 . 2]" 1
20 1 4 PRO QD 1 7 LYS QG 3.000 . 5.000 2.303 1.776 3.099 0.024 2 0 "[ . 1 . 2]" 1
21 1 3 LEU QD 1 4 PRO QG 5.000 . 8.400 4.260 3.693 4.597 . 0 0 "[ . 1 . 2]" 1
22 1 5 PRO HA 1 27 CYS QB 3.000 . 4.000 3.489 2.928 3.716 . 0 0 "[ . 1 . 2]" 1
23 1 5 PRO QB 1 5 PRO QD 3.000 . 5.000 2.815 2.777 2.879 . 0 0 "[ . 1 . 2]" 1
24 1 4 PRO QB 1 5 PRO QD 3.000 . 5.000 2.132 1.898 2.313 . 0 0 "[ . 1 . 2]" 1
25 1 4 PRO QG 1 5 PRO QD 3.000 . 5.000 3.887 3.711 4.011 . 0 0 "[ . 1 . 2]" 1
26 1 6 GLY H 1 7 LYS H 2.800 . 2.800 2.464 2.168 2.787 . 0 0 "[ . 1 . 2]" 1
27 1 6 GLY H 1 6 GLY QA 2.500 . 3.500 2.397 2.323 2.461 . 0 0 "[ . 1 . 2]" 1
28 1 5 PRO HA 1 6 GLY H 3.000 . 3.000 2.218 2.200 2.246 . 0 0 "[ . 1 . 2]" 1
29 1 5 PRO QB 1 6 GLY H 3.000 . 4.000 3.440 3.211 3.626 . 0 0 "[ . 1 . 2]" 1
30 1 5 PRO QG 1 6 GLY H 6.000 . 7.000 4.725 4.616 4.795 . 0 0 "[ . 1 . 2]" 1
31 1 6 GLY H 1 26 LYS QB 4.000 . 5.000 4.009 3.463 4.518 . 0 0 "[ . 1 . 2]" 1
32 1 6 GLY H 1 28 THR MG 6.000 . 7.000 4.491 4.166 4.798 . 0 0 "[ . 1 . 2]" 1
33 1 6 GLY H 1 27 CYS QB 3.000 . 4.000 3.208 2.616 3.665 . 0 0 "[ . 1 . 2]" 1
34 1 6 GLY QA 1 28 THR MG 5.000 . 7.000 4.916 4.814 4.993 . 0 0 "[ . 1 . 2]" 1
35 1 7 LYS H 1 7 LYS HA 3.000 . 3.000 2.874 2.825 2.959 . 0 0 "[ . 1 . 2]" 1
36 1 7 LYS H 1 7 LYS QB 3.000 . 4.000 2.130 1.942 2.377 . 0 0 "[ . 1 . 2]" 1
37 1 7 LYS H 1 7 LYS QG 3.000 . 4.000 2.757 1.978 3.623 . 0 0 "[ . 1 . 2]" 1
38 1 7 LYS H 1 7 LYS QE 5.000 . 6.000 4.568 3.110 5.412 . 0 0 "[ . 1 . 2]" 1
39 1 6 GLY QA 1 7 LYS H 3.000 . 4.000 2.862 2.743 2.968 . 0 0 "[ . 1 . 2]" 1
40 1 4 PRO QD 1 7 LYS H 5.000 . 6.000 4.653 4.176 5.115 . 0 0 "[ . 1 . 2]" 1
41 1 5 PRO HA 1 7 LYS H 3.000 . 4.000 3.706 3.449 4.005 0.005 14 0 "[ . 1 . 2]" 1
42 1 5 PRO QD 1 7 LYS H 5.000 . 7.000 5.170 4.882 5.465 . 0 0 "[ . 1 . 2]" 1
43 1 7 LYS H 1 27 CYS QB 4.000 . 5.000 3.134 1.998 3.938 . 0 0 "[ . 1 . 2]" 1
44 1 3 LEU QD 1 7 LYS H 5.000 . 7.400 5.065 4.757 5.409 . 0 0 "[ . 1 . 2]" 1
45 1 3 LEU QB 1 7 LYS H 5.000 . 6.000 4.461 4.145 4.815 . 0 0 "[ . 1 . 2]" 1
46 1 7 LYS HA 1 8 PRO QD 3.000 . 4.000 2.016 1.930 2.114 . 0 0 "[ . 1 . 2]" 1
47 1 7 LYS HA 1 7 LYS QG 3.000 . 4.000 2.326 1.911 2.773 . 0 0 "[ . 1 . 2]" 1
48 1 3 LEU QB 1 7 LYS QB 4.000 . 7.400 2.619 2.248 3.008 . 0 0 "[ . 1 . 2]" 1
49 1 8 PRO HA 1 26 LYS QG 4.000 . 5.000 4.138 3.251 4.577 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS QB 1 8 PRO QD 3.000 . 5.000 2.759 2.078 3.331 . 0 0 "[ . 1 . 2]" 1
51 1 9 CYS H 1 9 CYS HA 3.000 . 3.000 2.979 2.928 3.003 0.003 16 0 "[ . 1 . 2]" 1
52 1 9 CYS H 1 9 CYS QB 3.000 . 4.000 2.525 2.107 3.095 . 0 0 "[ . 1 . 2]" 1
53 1 9 CYS H 1 26 LYS HA 3.000 . 3.000 2.646 1.943 3.016 0.016 10 0 "[ . 1 . 2]" 1
54 1 9 CYS H 1 25 ASN HA 4.000 . 4.000 3.491 2.999 4.011 0.011 4 0 "[ . 1 . 2]" 1
55 1 8 PRO QB 1 9 CYS H 4.000 . 5.000 3.273 2.552 3.817 . 0 0 "[ . 1 . 2]" 1
56 1 3 LEU QD 1 9 CYS QB 4.000 . 7.400 4.076 2.916 4.760 . 0 0 "[ . 1 . 2]" 1
57 1 9 CYS H 1 10 TYR H 5.000 . 5.000 4.535 4.379 4.656 . 0 0 "[ . 1 . 2]" 1
58 1 9 CYS HA 1 10 TYR H 2.500 . 2.500 2.325 2.205 2.458 . 0 0 "[ . 1 . 2]" 1
59 1 9 CYS QB 1 10 TYR H 3.000 . 4.000 3.172 2.644 3.679 . 0 0 "[ . 1 . 2]" 1
60 1 10 TYR H 1 10 TYR QB 3.000 . 4.000 2.228 1.979 2.431 . 0 0 "[ . 1 . 2]" 1
61 1 10 TYR H 1 10 TYR HA 3.000 . 3.000 2.979 2.917 3.005 0.005 2 0 "[ . 1 . 2]" 1
62 1 10 TYR H 1 10 TYR QD 4.000 . 6.400 2.998 2.642 3.550 . 0 0 "[ . 1 . 2]" 1
63 1 10 TYR H 1 10 TYR QE 6.000 . 8.400 4.997 4.335 5.726 . 0 0 "[ . 1 . 2]" 1
64 1 10 TYR H 1 14 GLN QE 5.000 . 6.000 3.276 2.166 4.523 . 0 0 "[ . 1 . 2]" 1
65 1 10 TYR H 1 14 GLN QG 5.000 . 6.000 3.641 1.836 5.111 . 0 0 "[ . 1 . 2]" 1
66 1 10 TYR H 1 14 GLN QB 4.000 . 5.000 3.452 2.453 4.208 . 0 0 "[ . 1 . 2]" 1
67 1 10 TYR H 1 16 ILE MG 5.000 . 6.000 4.843 4.446 5.089 . 0 0 "[ . 1 . 2]" 1
68 1 10 TYR HA 1 10 TYR QD 4.000 . 6.400 2.602 1.731 3.039 0.069 19 0 "[ . 1 . 2]" 1
69 1 8 PRO QB 1 10 TYR QD 5.000 . 8.400 4.764 4.105 5.969 . 0 0 "[ . 1 . 2]" 1
70 1 10 TYR QB 1 10 TYR QE 4.000 . 7.400 3.971 3.960 4.016 . 0 0 "[ . 1 . 2]" 1
71 1 8 PRO QB 1 10 TYR QE 4.000 . 7.400 4.238 2.755 5.909 . 0 0 "[ . 1 . 2]" 1
72 1 10 TYR HA 1 11 GLY H 2.500 . 2.500 2.399 2.218 2.538 0.038 10 0 "[ . 1 . 2]" 1
73 1 11 GLY H 1 11 GLY QA 2.500 . 3.500 2.281 2.233 2.368 . 0 0 "[ . 1 . 2]" 1
74 1 12 ALA H 1 13 THR H 4.000 . 4.000 2.761 2.523 3.038 . 0 0 "[ . 1 . 2]" 1
75 1 12 ALA H 1 12 ALA MB 3.000 . 4.000 2.437 2.125 2.822 . 0 0 "[ . 1 . 2]" 1
76 1 11 GLY QA 1 12 ALA H 2.500 . 3.500 2.310 2.156 2.707 . 0 0 "[ . 1 . 2]" 1
77 1 13 THR H 1 13 THR HA 3.000 . 3.000 2.895 2.353 3.000 0.000 17 0 "[ . 1 . 2]" 1
78 1 13 THR H 1 13 THR MG 4.000 . 5.000 3.371 2.108 4.025 . 0 0 "[ . 1 . 2]" 1
79 1 12 ALA HA 1 13 THR H 3.000 . 3.000 2.973 2.772 3.067 0.067 10 0 "[ . 1 . 2]" 1
80 1 12 ALA MB 1 13 THR H 4.000 . 5.000 3.630 3.565 3.715 . 0 0 "[ . 1 . 2]" 1
81 1 11 GLY QA 1 13 THR H 4.000 . 5.000 3.629 3.352 4.166 . 0 0 "[ . 1 . 2]" 1
82 1 13 THR HA 1 14 GLN H 2.500 . 2.500 2.462 2.232 2.622 0.122 2 0 "[ . 1 . 2]" 1
83 1 14 GLN H 1 14 GLN HA 3.000 . 3.000 2.965 2.897 3.006 0.006 6 0 "[ . 1 . 2]" 1
84 1 14 GLN H 1 14 GLN QB 3.000 . 4.000 2.915 2.476 3.366 . 0 0 "[ . 1 . 2]" 1
85 1 14 GLN H 1 14 GLN QG 4.000 . 5.000 2.854 1.941 4.192 . 0 0 "[ . 1 . 2]" 1
86 1 14 GLN HA 1 14 GLN QG 3.000 . 4.000 2.917 2.080 3.338 . 0 0 "[ . 1 . 2]" 1
87 1 13 THR MG 1 14 GLN HA 4.000 . 5.000 3.997 3.825 4.117 . 0 0 "[ . 1 . 2]" 1
88 1 14 GLN QE 1 17 PRO HA 4.000 . 5.000 3.921 2.842 4.557 . 0 0 "[ . 1 . 2]" 1
89 1 9 CYS HA 1 14 GLN QE 5.000 . 6.000 3.471 2.049 4.709 . 0 0 "[ . 1 . 2]" 1
90 1 9 CYS QB 1 14 GLN QE 3.000 . 5.000 2.775 1.868 4.069 . 0 0 "[ . 1 . 2]" 1
91 1 3 LEU QD 1 14 GLN QE 4.000 . 7.400 3.461 2.054 4.675 . 0 0 "[ . 1 . 2]" 1
92 1 14 GLN QE 1 18 CYS H 5.000 . 6.000 3.816 2.758 4.869 . 0 0 "[ . 1 . 2]" 1
93 1 14 GLN HA 1 15 LYS H 2.500 . 2.500 2.311 2.215 2.483 . 0 0 "[ . 1 . 2]" 1
94 1 15 LYS H 1 16 ILE H 2.800 . 2.800 2.795 2.606 2.863 0.063 4 0 "[ . 1 . 2]" 1
95 1 15 LYS H 1 15 LYS QB 3.000 . 4.000 2.198 2.018 2.535 . 0 0 "[ . 1 . 2]" 1
96 1 15 LYS H 1 15 LYS QD 5.000 . 6.000 3.771 2.453 4.452 . 0 0 "[ . 1 . 2]" 1
97 1 14 GLN QB 1 15 LYS H 4.000 . 5.000 3.227 2.507 4.021 . 0 0 "[ . 1 . 2]" 1
98 1 14 GLN QG 1 15 LYS H 5.000 . 6.000 3.752 3.012 4.421 . 0 0 "[ . 1 . 2]" 1
99 1 15 LYS QB 1 15 LYS QE 3.000 . 5.000 3.061 2.063 3.717 . 0 0 "[ . 1 . 2]" 1
100 1 15 LYS HA 1 16 ILE H 3.000 . 3.000 3.091 3.049 3.183 0.183 11 0 "[ . 1 . 2]" 1
101 1 16 ILE H 1 16 ILE HA 3.000 . 3.000 2.983 2.957 3.000 . 0 0 "[ . 1 . 2]" 1
102 1 16 ILE H 1 16 ILE HB 3.000 . 3.000 2.968 2.459 3.149 0.149 18 0 "[ . 1 . 2]" 1
103 1 16 ILE H 1 16 ILE QG 4.000 . 5.000 4.071 3.722 4.311 . 0 0 "[ . 1 . 2]" 1
104 1 16 ILE H 1 16 ILE MG 4.000 . 5.000 2.226 1.808 3.389 . 0 0 "[ . 1 . 2]" 1
105 1 16 ILE H 1 16 ILE MD 5.000 . 6.000 4.306 4.115 4.480 . 0 0 "[ . 1 . 2]" 1
106 1 14 GLN HA 1 16 ILE H 4.000 . 4.000 3.789 3.415 4.082 0.082 9 0 "[ . 1 . 2]" 1
107 1 14 GLN QB 1 16 ILE H 4.000 . 5.000 2.969 2.381 3.791 . 0 0 "[ . 1 . 2]" 1
108 1 14 GLN QG 1 16 ILE H 4.000 . 5.000 2.739 1.806 4.519 . 0 0 "[ . 1 . 2]" 1
109 1 16 ILE H 1 17 PRO QD 4.000 . 5.000 3.956 3.565 4.254 . 0 0 "[ . 1 . 2]" 1
110 1 16 ILE HA 1 17 PRO QD 3.000 . 4.000 1.943 1.918 1.964 . 0 0 "[ . 1 . 2]" 1
111 1 16 ILE HA 1 16 ILE QG 3.000 . 4.000 2.660 2.236 2.884 . 0 0 "[ . 1 . 2]" 1
112 1 16 ILE HA 1 16 ILE MD 4.000 . 5.000 2.140 1.864 2.793 . 0 0 "[ . 1 . 2]" 1
113 1 17 PRO QB 1 17 PRO QD 3.000 . 5.000 2.882 2.817 2.965 . 0 0 "[ . 1 . 2]" 1
114 1 16 ILE MD 1 17 PRO QD 3.000 . 5.000 2.186 1.711 2.904 0.089 16 0 "[ . 1 . 2]" 1
115 1 3 LEU QD 1 17 PRO QG 4.000 . 7.400 4.414 4.138 4.788 . 0 0 "[ . 1 . 2]" 1
116 1 18 CYS H 1 18 CYS QB 3.000 . 4.000 2.142 2.020 2.473 . 0 0 "[ . 1 . 2]" 1
117 1 17 PRO HA 1 18 CYS H 2.500 . 2.500 2.250 2.217 2.309 . 0 0 "[ . 1 . 2]" 1
118 1 17 PRO QB 1 18 CYS H 4.000 . 5.000 3.259 2.910 3.756 . 0 0 "[ . 1 . 2]" 1
119 1 3 LEU QD 1 18 CYS H 5.000 . 7.400 3.620 2.919 4.812 . 0 0 "[ . 1 . 2]" 1
120 1 3 LEU QB 1 18 CYS HA 3.000 . 4.000 2.289 1.771 2.982 0.029 12 0 "[ . 1 . 2]" 1
121 1 3 LEU HG 1 18 CYS HA 5.000 . 5.000 3.930 3.011 5.021 0.021 10 0 "[ . 1 . 2]" 1
122 1 3 LEU QD 1 18 CYS HA 5.000 . 7.400 2.332 1.831 3.342 . 0 0 "[ . 1 . 2]" 1
123 1 19 CYS H 1 19 CYS HA 3.000 . 4.000 2.847 2.818 2.897 . 0 0 "[ . 1 . 2]" 1
124 1 19 CYS H 1 19 CYS QB 3.000 . 4.000 2.141 1.947 2.400 . 0 0 "[ . 1 . 2]" 1
125 1 18 CYS HA 1 19 CYS H 2.500 . 2.500 2.332 2.258 2.443 . 0 0 "[ . 1 . 2]" 1
126 1 18 CYS QB 1 19 CYS H 3.000 . 4.000 3.059 2.676 3.663 . 0 0 "[ . 1 . 2]" 1
127 1 2 CYS QB 1 19 CYS H 4.000 . 5.000 2.622 2.227 4.471 . 0 0 "[ . 1 . 2]" 1
128 1 19 CYS H 1 20 GLY H 3.300 . 3.300 2.799 2.704 2.932 . 0 0 "[ . 1 . 2]" 1
129 1 2 CYS HA 1 19 CYS H 5.000 . 5.000 4.451 3.865 5.024 0.024 1 0 "[ . 1 . 2]" 1
130 1 19 CYS H 1 27 CYS QB 4.000 . 5.000 3.878 3.162 4.507 . 0 0 "[ . 1 . 2]" 1
131 1 3 LEU QB 1 19 CYS H 5.000 . 6.000 3.191 2.731 3.695 . 0 0 "[ . 1 . 2]" 1
132 1 3 LEU HG 1 19 CYS H 6.000 . 6.000 5.129 4.415 6.006 0.006 10 0 "[ . 1 . 2]" 1
133 1 3 LEU QD 1 19 CYS H 5.000 . 7.400 3.974 3.526 4.598 . 0 0 "[ . 1 . 2]" 1
134 1 2 CYS QB 1 19 CYS HA 3.000 . 4.000 2.380 1.904 3.759 . 0 0 "[ . 1 . 2]" 1
135 1 19 CYS HA 1 20 GLY H 4.000 . 4.000 3.576 3.537 3.593 . 0 0 "[ . 1 . 2]" 1
136 1 19 CYS QB 1 20 GLY H 3.000 . 4.000 2.531 2.295 2.696 . 0 0 "[ . 1 . 2]" 1
137 1 20 GLY H 1 20 GLY QA 2.500 . 3.500 2.330 2.292 2.381 . 0 0 "[ . 1 . 2]" 1
138 1 18 CYS HA 1 20 GLY H 6.000 . 6.000 4.338 4.136 4.673 . 0 0 "[ . 1 . 2]" 1
139 1 18 CYS QB 1 20 GLY H 4.000 . 5.000 3.039 2.638 4.180 . 0 0 "[ . 1 . 2]" 1
140 1 21 VAL H 1 27 CYS HA 5.000 . 5.000 4.019 3.707 4.410 . 0 0 "[ . 1 . 2]" 1
141 1 21 VAL H 1 21 VAL HA 3.000 . 3.000 2.995 2.981 3.007 0.007 8 0 "[ . 1 . 2]" 1
142 1 21 VAL H 1 21 VAL HB 3.000 . 3.000 2.987 2.916 3.038 0.038 14 0 "[ . 1 . 2]" 1
143 1 21 VAL H 1 21 VAL QG 4.000 . 6.400 2.388 2.239 2.501 . 0 0 "[ . 1 . 2]" 1
144 1 20 GLY QA 1 21 VAL H 3.000 . 4.000 2.192 2.156 2.290 . 0 0 "[ . 1 . 2]" 1
145 1 21 VAL H 1 28 THR MG 4.000 . 5.000 3.971 3.581 4.177 . 0 0 "[ . 1 . 2]" 1
146 1 18 CYS QB 1 21 VAL H 4.000 . 5.000 4.106 3.287 4.467 . 0 0 "[ . 1 . 2]" 1
147 1 18 CYS QB 1 21 VAL HA 3.000 . 4.000 3.515 3.224 3.673 . 0 0 "[ . 1 . 2]" 1
148 1 21 VAL HA 1 21 VAL HB 3.000 . 4.000 3.001 2.986 3.011 . 0 0 "[ . 1 . 2]" 1
149 1 21 VAL HA 1 22 CYS H 2.500 . 2.500 2.538 2.516 2.577 0.077 19 0 "[ . 1 . 2]" 1
150 1 21 VAL HB 1 22 CYS H 3.000 . 3.000 3.064 3.033 3.083 0.083 8 0 "[ . 1 . 2]" 1
151 1 21 VAL QG 1 22 CYS H 4.000 . 6.400 2.011 1.937 2.122 . 0 0 "[ . 1 . 2]" 1
152 1 22 CYS H 1 22 CYS QB 3.000 . 4.000 2.221 2.073 2.355 . 0 0 "[ . 1 . 2]" 1
153 1 18 CYS QB 1 22 CYS H 5.000 . 6.000 4.548 3.957 4.864 . 0 0 "[ . 1 . 2]" 1
154 1 23 SER H 1 26 LYS H 3.000 . 3.000 2.793 2.465 3.054 0.054 14 0 "[ . 1 . 2]" 1
155 1 23 SER H 1 27 CYS HA 4.000 . 4.000 3.548 3.248 4.010 0.010 7 0 "[ . 1 . 2]" 1
156 1 22 CYS HA 1 23 SER H 4.000 . 4.000 2.231 2.200 2.277 . 0 0 "[ . 1 . 2]" 1
157 1 22 CYS QB 1 23 SER H 4.000 . 5.000 3.866 3.520 4.039 . 0 0 "[ . 1 . 2]" 1
158 1 23 SER H 1 23 SER HA 3.000 . 3.000 2.995 2.954 3.005 0.005 1 0 "[ . 1 . 2]" 1
159 1 23 SER H 1 23 SER QB 3.000 . 4.000 2.686 2.234 3.051 . 0 0 "[ . 1 . 2]" 1
160 1 23 SER H 1 26 LYS QG 4.000 . 5.000 3.882 2.511 4.585 . 0 0 "[ . 1 . 2]" 1
161 1 21 VAL QG 1 23 SER H 5.000 . 7.400 4.781 4.477 5.055 . 0 0 "[ . 1 . 2]" 1
162 1 23 SER QB 1 28 THR MG 4.000 . 6.000 2.897 1.829 3.567 . 0 0 "[ . 1 . 2]" 1
163 1 21 VAL QG 1 23 SER QB 4.000 . 7.400 4.238 3.621 4.973 . 0 0 "[ . 1 . 2]" 1
164 1 22 CYS QB 1 23 SER HA 5.000 . 6.000 4.492 4.164 4.772 . 0 0 "[ . 1 . 2]" 1
165 1 24 HIS H 1 25 ASN H 4.000 . 4.000 2.979 2.676 4.007 0.007 18 0 "[ . 1 . 2]" 1
166 1 23 SER HA 1 24 HIS H 3.000 . 3.000 2.381 2.210 3.159 0.159 11 0 "[ . 1 . 2]" 1
167 1 24 HIS H 1 24 HIS HA 3.000 . 3.000 2.442 2.356 2.900 . 0 0 "[ . 1 . 2]" 1
168 1 25 ASN H 1 25 ASN HA 2.500 . 2.500 2.351 2.345 2.358 . 0 0 "[ . 1 . 2]" 1
169 1 25 ASN H 1 26 LYS H 2.800 . 2.800 2.756 2.616 2.859 0.059 11 0 "[ . 1 . 2]" 1
170 1 24 HIS HA 1 25 ASN H 3.000 . 3.000 2.801 2.415 2.960 . 0 0 "[ . 1 . 2]" 1
171 1 24 HIS QB 1 25 ASN H 6.000 . 7.000 3.870 3.791 4.007 . 0 0 "[ . 1 . 2]" 1
172 1 10 TYR HA 1 25 ASN QD 4.000 . 5.000 3.849 3.088 4.500 . 0 0 "[ . 1 . 2]" 1
173 1 25 ASN HA 1 25 ASN QD 4.000 . 5.000 2.946 2.145 3.581 . 0 0 "[ . 1 . 2]" 1
174 1 25 ASN HA 1 26 LYS H 3.000 . 3.000 2.923 2.770 3.059 0.059 15 0 "[ . 1 . 2]" 1
175 1 26 LYS H 1 26 LYS HA 3.000 . 3.000 2.966 2.913 3.004 0.004 10 0 "[ . 1 . 2]" 1
176 1 26 LYS H 1 26 LYS QB 3.000 . 4.000 2.932 2.617 3.297 . 0 0 "[ . 1 . 2]" 1
177 1 26 LYS H 1 26 LYS QE 4.000 . 5.000 4.392 4.207 4.602 . 0 0 "[ . 1 . 2]" 1
178 1 26 LYS H 1 26 LYS QG 4.000 . 5.000 2.703 2.335 4.152 . 0 0 "[ . 1 . 2]" 1
179 1 23 SER QB 1 26 LYS H 6.000 . 7.000 4.391 3.241 5.005 . 0 0 "[ . 1 . 2]" 1
180 1 24 HIS QB 1 26 LYS H 5.000 . 6.000 4.061 3.640 4.933 . 0 0 "[ . 1 . 2]" 1
181 1 26 LYS HA 1 26 LYS QG 3.000 . 4.000 2.913 2.148 3.317 . 0 0 "[ . 1 . 2]" 1
182 1 26 LYS QB 1 26 LYS QE 3.000 . 5.000 2.340 1.736 2.883 0.064 10 0 "[ . 1 . 2]" 1
183 1 26 LYS H 1 27 CYS H 5.000 . 5.000 4.393 4.126 4.503 . 0 0 "[ . 1 . 2]" 1
184 1 9 CYS H 1 27 CYS H 5.000 . 5.000 4.162 3.041 4.961 . 0 0 "[ . 1 . 2]" 1
185 1 27 CYS H 1 27 CYS HA 3.000 . 3.000 2.976 2.905 3.005 0.005 2 0 "[ . 1 . 2]" 1
186 1 27 CYS H 1 27 CYS QB 3.000 . 4.000 2.254 2.075 2.481 . 0 0 "[ . 1 . 2]" 1
187 1 26 LYS HA 1 27 CYS H 2.500 . 2.500 2.394 2.237 2.574 0.074 1 0 "[ . 1 . 2]" 1
188 1 26 LYS QB 1 27 CYS H 3.000 . 4.000 2.756 2.258 3.537 . 0 0 "[ . 1 . 2]" 1
189 1 26 LYS QE 1 27 CYS H 4.000 . 5.000 3.633 2.830 4.529 . 0 0 "[ . 1 . 2]" 1
190 1 26 LYS QG 1 27 CYS H 5.000 . 6.000 4.007 1.945 4.595 . 0 0 "[ . 1 . 2]" 1
191 1 7 LYS QB 1 27 CYS H 5.000 . 6.000 3.769 3.260 4.137 . 0 0 "[ . 1 . 2]" 1
192 1 22 CYS HA 1 27 CYS HA 3.000 . 3.000 2.732 2.010 3.042 0.042 1 0 "[ . 1 . 2]" 1
193 1 18 CYS QB 1 27 CYS HA 4.000 . 5.000 3.354 2.473 3.981 . 0 0 "[ . 1 . 2]" 1
194 1 27 CYS HA 1 28 THR MG 5.000 . 6.000 3.931 3.679 4.819 . 0 0 "[ . 1 . 2]" 1
195 1 9 CYS QB 1 27 CYS HA 6.000 . 7.000 3.739 2.996 4.521 . 0 0 "[ . 1 . 2]" 1
196 1 18 CYS QB 1 27 CYS QB 4.000 . 4.000 2.327 1.704 2.755 0.096 11 0 "[ . 1 . 2]" 1
197 1 28 THR H 1 28 THR HA 3.000 . 3.000 2.963 2.957 2.967 . 0 0 "[ . 1 . 2]" 1
198 1 28 THR H 1 28 THR MG 4.000 . 5.000 2.604 2.390 3.334 . 0 0 "[ . 1 . 2]" 1
199 1 27 CYS HA 1 28 THR H 2.500 . 2.500 2.230 2.210 2.283 . 0 0 "[ . 1 . 2]" 1
200 1 27 CYS QB 1 28 THR H 4.000 . 5.000 3.527 3.156 3.987 . 0 0 "[ . 1 . 2]" 1
201 1 23 SER H 1 28 THR H 5.000 . 5.000 3.969 3.621 4.577 . 0 0 "[ . 1 . 2]" 1
202 1 21 VAL H 1 28 THR H 2.800 . 2.800 2.546 2.296 2.834 0.034 3 0 "[ . 1 . 2]" 1
203 1 21 VAL HA 1 28 THR H 5.000 . 5.000 4.642 4.342 4.943 . 0 0 "[ . 1 . 2]" 1
204 1 21 VAL QG 1 28 THR H 5.000 . 7.400 4.210 3.977 4.357 . 0 0 "[ . 1 . 2]" 1
205 1 18 CYS QB 1 28 THR H 5.000 . 6.000 4.154 3.255 4.765 . 0 0 "[ . 1 . 2]" 1
206 1 28 THR HA 1 28 THR MG 3.000 . 4.000 2.260 2.132 2.360 . 0 0 "[ . 1 . 2]" 1
207 1 5 PRO HA 1 28 THR HA 4.000 . 4.000 3.136 2.607 3.748 . 0 0 "[ . 1 . 2]" 1
208 1 21 VAL QG 1 28 THR MG 5.000 . 8.400 4.296 4.034 4.583 . 0 0 "[ . 1 . 2]" 1
209 1 5 PRO QB 1 28 THR HA 5.000 . 6.000 3.096 2.585 3.705 . 0 0 "[ . 1 . 2]" 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 9
_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 .
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 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
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 19 CYS SG 2.020 . 2.040 2.021 2.019 2.023 . 0 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 19 CYS CB 2.990 2.490 3.490 3.037 3.018 3.055 . 0 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 19 CYS SG 2.990 2.490 3.490 3.033 3.026 3.043 . 0 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 22 CYS SG 2.020 . 2.040 2.021 2.019 2.023 . 0 0 "[ . 1 . 2]" 2
5 1 9 CYS SG 1 22 CYS CB 2.990 2.490 3.490 3.034 3.021 3.045 . 0 0 "[ . 1 . 2]" 2
6 1 9 CYS CB 1 22 CYS SG 2.990 2.490 3.490 3.031 3.020 3.044 . 0 0 "[ . 1 . 2]" 2
7 1 18 CYS SG 1 27 CYS SG 2.020 . 2.040 2.019 2.017 2.025 . 0 0 "[ . 1 . 2]" 2
8 1 18 CYS SG 1 27 CYS CB 2.990 2.490 3.490 3.031 3.020 3.063 . 0 0 "[ . 1 . 2]" 2
9 1 18 CYS CB 1 27 CYS SG 2.990 2.490 3.490 3.031 3.018 3.055 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 9:36:41 AM GMT (wattos1)