NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377100 |
1g1z   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1g1z
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 197
_Distance_constraint_stats_list.Viol_count 61
_Distance_constraint_stats_list.Viol_total 67.825
_Distance_constraint_stats_list.Viol_max 0.861
_Distance_constraint_stats_list.Viol_rms 0.0190
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0618
_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 ASP 0.040 0.033 6 0 "[ . 1 . ]"
1 2 ASP 0.118 0.034 3 0 "[ . 1 . ]"
1 3 CYS 0.078 0.034 3 0 "[ . 1 . ]"
1 4 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 5 LYS 0.034 0.028 3 0 "[ . 1 . ]"
1 6 HYP 0.000 0.000 . 0 "[ . 1 . ]"
1 7 TYR 0.034 0.028 3 0 "[ . 1 . ]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 12 LEU 0.743 0.093 10 0 "[ . 1 . ]"
1 13 PRO 0.440 0.119 18 0 "[ . 1 . ]"
1 14 ILE 2.345 0.861 4 2 "[ +. 1- . ]"
1 15 LEU 0.682 0.181 2 0 "[ . 1 . ]"
1 16 LYS 0.098 0.029 17 0 "[ . 1 . ]"
1 17 ASN 2.078 0.861 4 2 "[ +. 1- . ]"
1 18 GLY 0.278 0.068 7 0 "[ . 1 . ]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 22 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 26 VAL 0.267 0.093 18 0 "[ . 1 . ]"
1 27 GLY 0.267 0.093 18 0 "[ . 1 . ]"
1 28 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 32 LEU 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 1 ASP HA 1 2 ASP H 2.400 . 3.600 3.047 2.381 3.633 0.033 6 0 "[ . 1 . ]" 1
2 1 1 ASP H1 1 2 ASP H 2.900 . 6.300 4.046 2.626 4.720 . 0 0 "[ . 1 . ]" 1
3 1 2 ASP H 1 2 ASP QB 2.900 . 6.300 2.749 2.300 3.543 . 0 0 "[ . 1 . ]" 1
4 1 2 ASP H 1 3 CYS H 2.900 . 5.300 3.635 2.335 4.404 . 0 0 "[ . 1 . ]" 1
5 1 2 ASP HA 1 3 CYS H 2.400 . 3.600 3.149 2.582 3.634 0.034 3 0 "[ . 1 . ]" 1
6 1 2 ASP QB 1 3 CYS H 2.900 . 7.300 2.359 1.878 3.348 . 0 0 "[ . 1 . ]" 1
7 1 3 CYS HA 1 3 CYS QB 2.400 . 4.300 2.226 2.176 2.271 . 0 0 "[ . 1 . ]" 1
8 1 3 CYS HA 1 4 ILE H 2.400 . 3.600 2.600 2.397 2.872 . 0 0 "[ . 1 . ]" 1
9 1 3 CYS HA 1 21 CYS HA 2.900 . 6.000 5.345 4.935 5.631 . 0 0 "[ . 1 . ]" 1
10 1 3 CYS QB 1 21 CYS H 2.900 . 6.300 2.771 2.538 3.088 . 0 0 "[ . 1 . ]" 1
11 1 3 CYS QB 1 21 CYS HA 2.900 . 6.000 2.829 2.455 3.090 . 0 0 "[ . 1 . ]" 1
12 1 4 ILE H 1 4 ILE HB 2.400 . 3.600 2.567 2.445 2.756 . 0 0 "[ . 1 . ]" 1
13 1 4 ILE H 1 4 ILE QG 2.400 . 4.600 2.377 2.222 2.739 . 0 0 "[ . 1 . ]" 1
14 1 4 ILE H 1 4 ILE MG 2.900 . 6.300 3.844 3.797 3.928 . 0 0 "[ . 1 . ]" 1
15 1 4 ILE HA 1 4 ILE MG 2.400 . 4.300 2.352 2.241 2.411 . 0 0 "[ . 1 . ]" 1
16 1 4 ILE H 1 5 LYS H 2.900 . 5.300 4.479 4.358 4.547 . 0 0 "[ . 1 . ]" 1
17 1 4 ILE HA 1 5 LYS H 2.100 . 3.000 2.345 2.259 2.436 . 0 0 "[ . 1 . ]" 1
18 1 4 ILE MG 1 5 LYS H 2.400 . 4.600 2.097 1.883 2.286 . 0 0 "[ . 1 . ]" 1
19 1 4 ILE MG 1 8 GLY H 2.900 . 6.300 3.859 3.483 4.139 . 0 0 "[ . 1 . ]" 1
20 1 4 ILE MG 1 8 GLY HA3 2.400 . 4.300 3.287 3.029 3.493 . 0 0 "[ . 1 . ]" 1
21 1 4 ILE MD 1 10 CYS HA 2.400 . 4.300 2.470 2.058 3.093 . 0 0 "[ . 1 . ]" 1
22 1 4 ILE MD 1 10 CYS QB 2.900 . 7.000 2.425 1.956 3.850 . 0 0 "[ . 1 . ]" 1
23 1 4 ILE MG 1 10 CYS HA 2.900 . 7.000 2.535 2.131 3.023 . 0 0 "[ . 1 . ]" 1
24 1 4 ILE MG 1 10 CYS QB 2.900 . 8.000 2.454 2.047 3.582 . 0 0 "[ . 1 . ]" 1
25 1 4 ILE MD 1 18 GLY H 2.900 . 7.300 3.093 1.853 4.966 . 0 0 "[ . 1 . ]" 1
26 1 4 ILE H 1 20 CYS HA 2.900 . 5.300 2.294 2.053 2.513 . 0 0 "[ . 1 . ]" 1
27 1 4 ILE HB 1 20 CYS HA 2.400 . 3.300 2.532 2.326 3.157 . 0 0 "[ . 1 . ]" 1
28 1 4 ILE MG 1 20 CYS HA 2.900 . 6.000 4.053 3.928 4.332 . 0 0 "[ . 1 . ]" 1
29 1 4 ILE H 1 21 CYS H 2.900 . 5.300 3.386 2.867 3.822 . 0 0 "[ . 1 . ]" 1
30 1 4 ILE HA 1 21 CYS H 2.900 . 6.300 5.065 4.705 5.412 . 0 0 "[ . 1 . ]" 1
31 1 4 ILE HB 1 21 CYS H 2.900 . 5.300 4.365 4.061 4.961 . 0 0 "[ . 1 . ]" 1
32 1 4 ILE QG 1 21 CYS H 2.900 . 7.300 5.318 5.033 5.816 . 0 0 "[ . 1 . ]" 1
33 1 4 ILE MG 1 21 CYS H 2.900 . 7.300 5.056 4.757 5.264 . 0 0 "[ . 1 . ]" 1
34 1 4 ILE MG 1 29 CYS H 2.900 . 7.300 4.287 4.017 4.560 . 0 0 "[ . 1 . ]" 1
35 1 5 LYS H 1 5 LYS QB 2.400 . 4.600 2.172 2.093 2.224 . 0 0 "[ . 1 . ]" 1
36 1 5 LYS H 1 5 LYS QG 2.400 . 4.600 3.967 3.902 4.056 . 0 0 "[ . 1 . ]" 1
37 1 5 LYS HA 1 5 LYS QB 2.400 . 4.300 2.428 2.382 2.490 . 0 0 "[ . 1 . ]" 1
38 1 5 LYS HA 1 5 LYS QG 2.900 . 6.000 2.614 2.456 3.050 . 0 0 "[ . 1 . ]" 1
39 1 5 LYS HA 1 7 TYR H 2.900 . 6.300 6.164 6.079 6.328 0.028 3 0 "[ . 1 . ]" 1
40 1 5 LYS H 1 8 GLY QA 2.900 . 6.300 3.703 3.370 4.329 . 0 0 "[ . 1 . ]" 1
41 1 5 LYS HA 1 21 CYS H 2.900 . 6.300 4.091 3.777 4.386 . 0 0 "[ . 1 . ]" 1
42 1 6 HYP HA 1 7 TYR H 2.400 . 3.600 2.266 2.207 2.333 . 0 0 "[ . 1 . ]" 1
43 1 6 HYP HA 1 8 GLY H 2.400 . 3.600 3.349 2.997 3.457 . 0 0 "[ . 1 . ]" 1
44 1 6 HYP HA 1 29 CYS H 2.900 . 6.300 4.570 4.262 5.045 . 0 0 "[ . 1 . ]" 1
45 1 6 HYP HA 1 29 CYS HB2 2.400 . 3.300 2.377 2.181 2.755 . 0 0 "[ . 1 . ]" 1
46 1 6 HYP HA 1 29 CYS QB 2.900 . 6.000 2.125 1.961 2.403 . 0 0 "[ . 1 . ]" 1
47 1 7 TYR H 1 7 TYR QB 2.900 . 6.300 3.413 3.340 3.516 . 0 0 "[ . 1 . ]" 1
48 1 7 TYR H 1 7 TYR QD 2.900 . 7.300 3.421 2.989 3.591 . 0 0 "[ . 1 . ]" 1
49 1 7 TYR HA 1 7 TYR HB2 2.400 . 3.300 3.061 3.049 3.070 . 0 0 "[ . 1 . ]" 1
50 1 7 TYR HA 1 7 TYR HB3 2.900 . 5.000 2.490 2.419 2.570 . 0 0 "[ . 1 . ]" 1
51 1 7 TYR H 1 8 GLY H 2.900 . 5.300 2.685 2.591 2.772 . 0 0 "[ . 1 . ]" 1
52 1 7 TYR HA 1 8 GLY H 2.900 . 5.300 3.007 2.863 3.247 . 0 0 "[ . 1 . ]" 1
53 1 7 TYR QE 1 26 VAL QG 2.900 . 11.400 5.360 3.920 6.330 . 0 0 "[ . 1 . ]" 1
54 1 7 TYR H 1 28 VAL MG2 2.900 . 7.300 4.676 4.143 5.284 . 0 0 "[ . 1 . ]" 1
55 1 7 TYR HA 1 28 VAL HA 2.900 . 6.000 4.749 4.284 5.128 . 0 0 "[ . 1 . ]" 1
56 1 7 TYR HA 1 28 VAL HB 2.400 . 3.300 2.760 2.282 2.972 . 0 0 "[ . 1 . ]" 1
57 1 7 TYR HA 1 28 VAL MG2 2.900 . 6.000 3.780 3.499 4.292 . 0 0 "[ . 1 . ]" 1
58 1 7 TYR HA 1 28 VAL MG1 2.900 . 7.000 3.963 3.655 4.145 . 0 0 "[ . 1 . ]" 1
59 1 7 TYR QB 1 28 VAL MG2 2.900 . 8.000 4.719 4.172 5.139 . 0 0 "[ . 1 . ]" 1
60 1 7 TYR QD 1 28 VAL MG2 2.400 . 6.300 3.322 2.661 3.909 . 0 0 "[ . 1 . ]" 1
61 1 7 TYR QE 1 28 VAL MG2 2.900 . 8.000 3.946 3.243 4.566 . 0 0 "[ . 1 . ]" 1
62 1 7 TYR H 1 29 CYS H 2.900 . 5.300 3.364 3.114 3.665 . 0 0 "[ . 1 . ]" 1
63 1 7 TYR H 1 29 CYS QB 2.900 . 6.300 2.208 2.021 2.442 . 0 0 "[ . 1 . ]" 1
64 1 7 TYR HA 1 29 CYS H 2.900 . 5.300 3.365 3.049 3.702 . 0 0 "[ . 1 . ]" 1
65 1 7 TYR QD 1 30 ALA MB 2.900 . 8.000 4.147 3.592 4.738 . 0 0 "[ . 1 . ]" 1
66 1 7 TYR QE 1 30 ALA HA 2.900 . 8.000 3.378 2.726 3.980 . 0 0 "[ . 1 . ]" 1
67 1 7 TYR QE 1 30 ALA MB 2.900 . 8.000 3.123 2.483 3.655 . 0 0 "[ . 1 . ]" 1
68 1 7 TYR QE 1 31 ASP H 2.900 . 8.300 4.806 4.108 5.653 . 0 0 "[ . 1 . ]" 1
69 1 7 TYR QE 1 31 ASP QB 2.900 . 9.000 5.388 4.528 6.245 . 0 0 "[ . 1 . ]" 1
70 1 8 GLY H 1 8 GLY QA 2.400 . 4.600 2.213 2.169 2.270 . 0 0 "[ . 1 . ]" 1
71 1 8 GLY QA 1 9 PHE H 2.400 . 4.600 2.393 2.368 2.439 . 0 0 "[ . 1 . ]" 1
72 1 8 GLY H 1 29 CYS H 2.900 . 6.300 3.142 2.791 3.527 . 0 0 "[ . 1 . ]" 1
73 1 8 GLY H 1 29 CYS HB2 2.900 . 5.300 2.429 2.255 2.666 . 0 0 "[ . 1 . ]" 1
74 1 9 PHE H 1 9 PHE QB 2.400 . 4.600 2.475 2.268 2.997 . 0 0 "[ . 1 . ]" 1
75 1 9 PHE H 1 9 PHE QD 2.900 . 7.300 3.016 2.511 4.237 . 0 0 "[ . 1 . ]" 1
76 1 9 PHE HA 1 10 CYS H 2.400 . 3.600 2.342 2.142 2.520 . 0 0 "[ . 1 . ]" 1
77 1 9 PHE QD 1 10 CYS H 2.900 . 8.300 3.790 3.277 4.562 . 0 0 "[ . 1 . ]" 1
78 1 9 PHE H 1 28 VAL MG1 2.900 . 7.300 4.283 3.891 4.776 . 0 0 "[ . 1 . ]" 1
79 1 9 PHE QB 1 28 VAL MG1 2.900 . 8.000 3.786 2.676 4.447 . 0 0 "[ . 1 . ]" 1
80 1 9 PHE QD 1 28 VAL HA 2.900 . 8.000 3.894 3.126 5.292 . 0 0 "[ . 1 . ]" 1
81 1 9 PHE QD 1 28 VAL MG1 2.900 . 8.000 2.806 2.240 3.895 . 0 0 "[ . 1 . ]" 1
82 1 10 CYS H 1 10 CYS QB 2.900 . 6.300 3.164 2.946 3.337 . 0 0 "[ . 1 . ]" 1
83 1 10 CYS HA 1 10 CYS QB 2.400 . 4.300 2.191 2.133 2.225 . 0 0 "[ . 1 . ]" 1
84 1 10 CYS H 1 11 SER H 2.900 . 5.300 3.882 1.952 4.549 . 0 0 "[ . 1 . ]" 1
85 1 10 CYS HA 1 11 SER H 2.900 . 5.300 2.836 2.208 3.635 . 0 0 "[ . 1 . ]" 1
86 1 10 CYS H 1 28 VAL MG2 2.900 . 7.300 5.417 5.139 5.778 . 0 0 "[ . 1 . ]" 1
87 1 10 CYS H 1 28 VAL MG1 2.900 . 6.300 4.217 3.784 4.687 . 0 0 "[ . 1 . ]" 1
88 1 10 CYS H 1 29 CYS H 2.900 . 6.300 4.310 4.018 4.646 . 0 0 "[ . 1 . ]" 1
89 1 11 SER H 1 11 SER QB 2.900 . 6.300 3.224 2.689 3.450 . 0 0 "[ . 1 . ]" 1
90 1 11 SER HA 1 12 LEU H 2.900 . 5.300 2.902 2.523 3.700 . 0 0 "[ . 1 . ]" 1
91 1 11 SER QB 1 12 LEU H 2.900 . 6.300 2.450 2.065 3.612 . 0 0 "[ . 1 . ]" 1
92 1 12 LEU H 1 12 LEU QB 2.900 . 6.300 2.917 2.645 3.341 . 0 0 "[ . 1 . ]" 1
93 1 12 LEU HA 1 13 PRO HA 2.400 . 3.300 2.829 2.297 3.337 0.037 8 0 "[ . 1 . ]" 1
94 1 12 LEU QB 1 13 PRO HA 2.400 . 4.300 2.290 2.055 3.081 . 0 0 "[ . 1 . ]" 1
95 1 12 LEU H 1 14 ILE H 2.900 . 6.300 6.019 5.179 6.393 0.093 10 0 "[ . 1 . ]" 1
96 1 12 LEU HA 1 14 ILE H 2.900 . 5.300 3.825 3.090 4.457 . 0 0 "[ . 1 . ]" 1
97 1 12 LEU HA 1 14 ILE HA 2.900 . 5.000 4.051 3.352 5.077 0.077 11 0 "[ . 1 . ]" 1
98 1 12 LEU HA 1 18 GLY H 2.900 . 6.300 5.524 4.029 6.368 0.068 7 0 "[ . 1 . ]" 1
99 1 13 PRO HB3 1 14 ILE H 2.400 . 3.600 3.317 2.706 3.719 0.119 18 0 "[ . 1 . ]" 1
100 1 13 PRO HB2 1 14 ILE H 2.900 . 5.300 3.128 2.096 3.939 . 0 0 "[ . 1 . ]" 1
101 1 13 PRO HA 1 15 LEU H 2.900 . 6.300 5.702 3.887 6.372 0.072 15 0 "[ . 1 . ]" 1
102 1 14 ILE H 1 14 ILE HB 2.400 . 4.000 3.350 2.417 3.809 . 0 0 "[ . 1 . ]" 1
103 1 14 ILE H 1 14 ILE QG 2.900 . 6.300 3.274 1.907 4.224 . 0 0 "[ . 1 . ]" 1
104 1 14 ILE H 1 14 ILE MG 2.900 . 6.300 2.571 1.768 4.051 0.032 2 0 "[ . 1 . ]" 1
105 1 14 ILE HA 1 15 LEU H 2.400 . 3.600 2.571 2.116 3.635 0.035 18 0 "[ . 1 . ]" 1
106 1 14 ILE HA 1 17 ASN HD21 2.900 . 6.000 4.680 2.712 6.861 0.861 4 2 "[ +. 1- . ]" 1
107 1 15 LEU H 1 15 LEU QB 2.400 . 4.600 2.804 2.304 3.558 . 0 0 "[ . 1 . ]" 1
108 1 15 LEU HA 1 15 LEU HB3 2.400 . 3.300 2.562 2.452 2.671 . 0 0 "[ . 1 . ]" 1
109 1 15 LEU HA 1 15 LEU HB2 2.900 . 5.000 3.092 3.054 3.137 . 0 0 "[ . 1 . ]" 1
110 1 15 LEU HA 1 16 LYS H 2.400 . 3.600 3.459 2.731 3.617 0.017 7 0 "[ . 1 . ]" 1
111 1 15 LEU H 1 17 ASN H 2.900 . 6.300 4.066 2.535 6.323 0.023 14 0 "[ . 1 . ]" 1
112 1 15 LEU H 1 17 ASN QD 2.900 . 7.300 4.602 2.609 6.563 . 0 0 "[ . 1 . ]" 1
113 1 15 LEU HA 1 17 ASN H 2.900 . 6.300 5.469 4.294 6.481 0.181 2 0 "[ . 1 . ]" 1
114 1 16 LYS H 1 16 LYS QB 2.900 . 6.300 2.666 2.367 3.346 . 0 0 "[ . 1 . ]" 1
115 1 16 LYS H 1 16 LYS QG 2.900 . 7.300 3.135 2.209 4.221 . 0 0 "[ . 1 . ]" 1
116 1 16 LYS HA 1 16 LYS QB 2.400 . 4.300 2.401 2.194 2.475 . 0 0 "[ . 1 . ]" 1
117 1 16 LYS HA 1 17 ASN H 2.400 . 3.600 2.737 2.273 3.629 0.029 17 0 "[ . 1 . ]" 1
118 1 16 LYS H 1 17 ASN H 2.900 . 5.300 3.391 2.189 4.212 . 0 0 "[ . 1 . ]" 1
119 1 17 ASN H 1 17 ASN QB 2.900 . 6.300 2.861 2.341 3.477 . 0 0 "[ . 1 . ]" 1
120 1 17 ASN H 1 18 GLY H 2.900 . 5.300 3.618 1.826 4.548 . 0 0 "[ . 1 . ]" 1
121 1 17 ASN HA 1 18 GLY H 2.400 . 3.600 3.113 2.368 3.660 0.060 8 0 "[ . 1 . ]" 1
122 1 17 ASN QB 1 18 GLY H 2.900 . 7.300 2.625 1.814 3.756 . 0 0 "[ . 1 . ]" 1
123 1 17 ASN QD 1 18 GLY HA2 2.900 . 7.000 4.885 3.210 6.145 . 0 0 "[ . 1 . ]" 1
124 1 18 GLY QA 1 19 LEU H 2.900 . 6.300 2.390 2.148 2.855 . 0 0 "[ . 1 . ]" 1
125 1 19 LEU H 1 19 LEU QB 2.900 . 6.300 2.508 2.180 3.373 . 0 0 "[ . 1 . ]" 1
126 1 19 LEU HA 1 20 CYS H 2.400 . 3.600 2.460 2.127 3.073 . 0 0 "[ . 1 . ]" 1
127 1 20 CYS H 1 20 CYS QB 2.900 . 6.300 2.390 2.329 2.505 . 0 0 "[ . 1 . ]" 1
128 1 20 CYS H 1 21 CYS H 2.900 . 6.300 4.563 4.410 4.623 . 0 0 "[ . 1 . ]" 1
129 1 20 CYS HA 1 21 CYS H 2.400 . 3.600 2.374 2.315 2.503 . 0 0 "[ . 1 . ]" 1
130 1 20 CYS HA 1 22 SER H 2.900 . 5.300 4.176 3.955 4.452 . 0 0 "[ . 1 . ]" 1
131 1 20 CYS HB3 1 22 SER H 2.900 . 5.300 2.763 2.373 3.024 . 0 0 "[ . 1 . ]" 1
132 1 20 CYS QB 1 22 SER H 2.900 . 6.300 2.675 2.320 2.943 . 0 0 "[ . 1 . ]" 1
133 1 20 CYS QB 1 23 GLY H 2.900 . 6.300 2.607 2.266 2.870 . 0 0 "[ . 1 . ]" 1
134 1 20 CYS QB 1 24 ALA H 2.900 . 6.300 3.563 3.429 3.773 . 0 0 "[ . 1 . ]" 1
135 1 20 CYS QB 1 29 CYS QB 2.900 . 8.000 2.148 2.067 2.241 . 0 0 "[ . 1 . ]" 1
136 1 21 CYS H 1 21 CYS QB 2.400 . 4.600 2.363 2.212 2.733 . 0 0 "[ . 1 . ]" 1
137 1 21 CYS HA 1 21 CYS HB2 2.900 . 5.000 3.043 3.014 3.072 . 0 0 "[ . 1 . ]" 1
138 1 21 CYS HA 1 21 CYS HB3 2.400 . 3.300 2.652 2.415 2.765 . 0 0 "[ . 1 . ]" 1
139 1 21 CYS H 1 22 SER H 2.900 . 5.300 2.685 2.607 2.813 . 0 0 "[ . 1 . ]" 1
140 1 21 CYS QB 1 22 SER H 2.900 . 6.300 2.948 2.650 3.215 . 0 0 "[ . 1 . ]" 1
141 1 21 CYS H 1 23 GLY H 2.900 . 6.300 3.916 3.831 4.005 . 0 0 "[ . 1 . ]" 1
142 1 21 CYS H 1 29 CYS HB3 2.900 . 6.300 4.450 4.104 4.781 . 0 0 "[ . 1 . ]" 1
143 1 22 SER H 1 22 SER HB3 2.400 . 3.600 2.874 2.732 2.971 . 0 0 "[ . 1 . ]" 1
144 1 22 SER H 1 22 SER HB2 2.900 . 5.300 3.538 3.503 3.617 . 0 0 "[ . 1 . ]" 1
145 1 22 SER HA 1 22 SER QB 2.400 . 4.300 2.206 2.193 2.229 . 0 0 "[ . 1 . ]" 1
146 1 22 SER HA 1 23 GLY H 2.400 . 3.600 3.306 3.196 3.437 . 0 0 "[ . 1 . ]" 1
147 1 22 SER HB2 1 23 GLY H 2.900 . 5.300 4.409 4.201 4.536 . 0 0 "[ . 1 . ]" 1
148 1 23 GLY H 1 23 GLY QA 2.400 . 4.600 2.162 2.115 2.261 . 0 0 "[ . 1 . ]" 1
149 1 23 GLY QA 1 24 ALA H 2.900 . 6.300 2.525 2.356 2.670 . 0 0 "[ . 1 . ]" 1
150 1 23 GLY QA 1 31 ASP HA 2.900 . 6.000 4.117 3.472 4.632 . 0 0 "[ . 1 . ]" 1
151 1 24 ALA H 1 25 CYS H 2.900 . 6.300 4.618 4.222 4.703 . 0 0 "[ . 1 . ]" 1
152 1 24 ALA HA 1 25 CYS H 2.400 . 3.600 2.306 2.182 2.467 . 0 0 "[ . 1 . ]" 1
153 1 24 ALA MB 1 25 CYS H 2.400 . 4.600 2.807 2.425 3.573 . 0 0 "[ . 1 . ]" 1
154 1 24 ALA H 1 30 ALA H 2.900 . 6.300 3.737 3.431 3.967 . 0 0 "[ . 1 . ]" 1
155 1 24 ALA HA 1 30 ALA MB 2.900 . 7.000 5.314 4.809 5.685 . 0 0 "[ . 1 . ]" 1
156 1 24 ALA MB 1 32 LEU MD1 2.900 . 7.000 2.612 2.023 4.244 . 0 0 "[ . 1 . ]" 1
157 1 25 CYS H 1 25 CYS QB 2.400 . 4.600 2.448 2.266 2.707 . 0 0 "[ . 1 . ]" 1
158 1 25 CYS H 1 26 VAL QG 2.900 . 9.700 4.401 3.879 5.150 . 0 0 "[ . 1 . ]" 1
159 1 25 CYS HA 1 26 VAL H 2.400 . 3.600 2.252 2.166 2.343 . 0 0 "[ . 1 . ]" 1
160 1 25 CYS QB 1 26 VAL H 2.900 . 7.300 3.860 3.574 3.986 . 0 0 "[ . 1 . ]" 1
161 1 26 VAL H 1 26 VAL HB 2.900 . 5.300 3.360 3.189 3.617 . 0 0 "[ . 1 . ]" 1
162 1 26 VAL HA 1 26 VAL HB 2.400 . 3.300 2.434 2.399 2.472 . 0 0 "[ . 1 . ]" 1
163 1 26 VAL HA 1 27 GLY H 2.400 . 3.600 2.869 2.536 3.421 . 0 0 "[ . 1 . ]" 1
164 1 26 VAL H 1 27 GLY H 2.900 . 5.300 2.848 2.285 3.794 . 0 0 "[ . 1 . ]" 1
165 1 26 VAL HB 1 27 GLY H 2.900 . 6.300 4.408 3.760 4.690 . 0 0 "[ . 1 . ]" 1
166 1 26 VAL QG 1 27 GLY H 2.900 . 8.700 3.144 1.707 3.725 0.093 18 0 "[ . 1 . ]" 1
167 1 26 VAL H 1 28 VAL H 2.900 . 5.300 2.815 2.265 3.293 . 0 0 "[ . 1 . ]" 1
168 1 26 VAL H 1 28 VAL MG2 2.900 . 7.300 3.729 3.532 4.153 . 0 0 "[ . 1 . ]" 1
169 1 26 VAL HB 1 28 VAL H 2.900 . 6.300 5.036 4.458 5.447 . 0 0 "[ . 1 . ]" 1
170 1 26 VAL QG 1 28 VAL H 2.900 . 8.700 2.702 2.151 3.127 . 0 0 "[ . 1 . ]" 1
171 1 26 VAL H 1 29 CYS HA 2.900 . 6.300 3.454 3.236 3.819 . 0 0 "[ . 1 . ]" 1
172 1 26 VAL QG 1 30 ALA H 2.900 . 9.700 3.829 2.915 4.405 . 0 0 "[ . 1 . ]" 1
173 1 27 GLY H 1 28 VAL H 2.900 . 5.300 3.188 2.611 3.524 . 0 0 "[ . 1 . ]" 1
174 1 27 GLY QA 1 28 VAL H 2.900 . 6.300 2.648 2.452 2.947 . 0 0 "[ . 1 . ]" 1
175 1 28 VAL H 1 28 VAL HB 2.900 . 6.300 3.776 3.676 3.951 . 0 0 "[ . 1 . ]" 1
176 1 28 VAL H 1 28 VAL MG2 2.400 . 4.600 2.176 1.967 2.643 . 0 0 "[ . 1 . ]" 1
177 1 28 VAL H 1 28 VAL MG1 2.900 . 7.300 3.035 2.638 3.470 . 0 0 "[ . 1 . ]" 1
178 1 28 VAL HA 1 28 VAL HB 2.400 . 3.300 2.505 2.389 2.551 . 0 0 "[ . 1 . ]" 1
179 1 28 VAL HA 1 28 VAL MG2 2.900 . 6.000 3.268 3.251 3.296 . 0 0 "[ . 1 . ]" 1
180 1 28 VAL HA 1 28 VAL MG1 2.400 . 4.300 2.291 2.158 2.379 . 0 0 "[ . 1 . ]" 1
181 1 28 VAL HA 1 29 CYS H 2.400 . 3.600 2.367 2.268 2.422 . 0 0 "[ . 1 . ]" 1
182 1 28 VAL HB 1 29 CYS H 2.400 . 3.600 2.550 2.335 2.803 . 0 0 "[ . 1 . ]" 1
183 1 28 VAL H 1 29 CYS H 2.900 . 6.300 4.357 4.093 4.493 . 0 0 "[ . 1 . ]" 1
184 1 28 VAL MG2 1 29 CYS H 2.900 . 6.300 3.621 3.292 3.880 . 0 0 "[ . 1 . ]" 1
185 1 28 VAL MG1 1 29 CYS H 2.900 . 6.300 3.667 3.575 3.824 . 0 0 "[ . 1 . ]" 1
186 1 28 VAL MG2 1 30 ALA HA 2.900 . 7.000 4.372 3.795 4.998 . 0 0 "[ . 1 . ]" 1
187 1 28 VAL MG2 1 30 ALA MB 2.900 . 7.000 2.840 2.236 3.373 . 0 0 "[ . 1 . ]" 1
188 1 29 CYS H 1 29 CYS QB 2.900 . 6.300 2.304 2.231 2.392 . 0 0 "[ . 1 . ]" 1
189 1 29 CYS HA 1 29 CYS HB3 2.400 . 3.300 2.608 2.552 2.665 . 0 0 "[ . 1 . ]" 1
190 1 29 CYS HA 1 29 CYS HB2 2.900 . 5.000 3.073 3.040 3.091 . 0 0 "[ . 1 . ]" 1
191 1 29 CYS HA 1 30 ALA H 2.400 . 3.600 2.251 2.189 2.343 . 0 0 "[ . 1 . ]" 1
192 1 29 CYS HA 1 30 ALA MB 2.900 . 7.000 4.016 3.916 4.134 . 0 0 "[ . 1 . ]" 1
193 1 30 ALA HA 1 31 ASP H 2.400 . 3.600 3.067 2.753 3.252 . 0 0 "[ . 1 . ]" 1
194 1 30 ALA MB 1 32 LEU MD1 2.900 . 8.000 4.722 3.913 5.315 . 0 0 "[ . 1 . ]" 1
195 1 31 ASP H 1 31 ASP QB 2.900 . 6.300 3.271 2.988 3.374 . 0 0 "[ . 1 . ]" 1
196 1 31 ASP H 1 32 LEU H 2.900 . 5.300 4.141 4.034 4.393 . 0 0 "[ . 1 . ]" 1
197 1 31 ASP HA 1 32 LEU H 2.400 . 3.600 2.652 2.520 2.994 . 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 22
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 37.825
_Distance_constraint_stats_list.Viol_max 0.229
_Distance_constraint_stats_list.Viol_rms 0.0247
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0657
_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 ILE 0.160 0.094 17 0 "[ . 1 . ]"
1 5 LYS 0.006 0.006 3 0 "[ . 1 . ]"
1 7 TYR 0.061 0.034 4 0 "[ . 1 . ]"
1 8 GLY 0.006 0.006 3 0 "[ . 1 . ]"
1 10 CYS 0.176 0.077 8 0 "[ . 1 . ]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 21 CYS 0.160 0.094 17 0 "[ . 1 . ]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 24 ALA 0.731 0.095 5 0 "[ . 1 . ]"
1 26 VAL 0.967 0.229 8 0 "[ . 1 . ]"
1 27 GLY 0.176 0.077 8 0 "[ . 1 . ]"
1 28 VAL 0.967 0.229 8 0 "[ . 1 . ]"
1 29 CYS 0.061 0.034 4 0 "[ . 1 . ]"
1 30 ALA 0.731 0.095 5 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 ILE H 1 19 LEU O 1.500 . 2.300 1.895 1.729 2.276 . 0 0 "[ . 1 . ]" 2
2 1 4 ILE N 1 19 LEU O 2.500 2.500 3.300 2.821 2.670 3.066 . 0 0 "[ . 1 . ]" 2
3 1 7 TYR H 1 29 CYS O 1.500 . 2.300 1.954 1.776 2.334 0.034 4 0 "[ . 1 . ]" 2
4 1 7 TYR N 1 29 CYS O 2.500 2.500 3.300 2.880 2.740 3.199 . 0 0 "[ . 1 . ]" 2
5 1 5 LYS O 1 8 GLY H 1.500 . 2.300 2.036 1.882 2.306 0.006 3 0 "[ . 1 . ]" 2
6 1 5 LYS O 1 8 GLY N 2.500 2.500 3.300 2.930 2.815 3.193 . 0 0 "[ . 1 . ]" 2
7 1 10 CYS H 1 27 GLY O 1.500 . 2.300 1.960 1.703 2.377 0.077 8 0 "[ . 1 . ]" 2
8 1 10 CYS N 1 27 GLY O 2.500 2.500 3.300 2.932 2.715 3.288 . 0 0 "[ . 1 . ]" 2
9 1 4 ILE O 1 21 CYS H 1.500 . 2.300 2.074 1.796 2.394 0.094 17 0 "[ . 1 . ]" 2
10 1 4 ILE O 1 21 CYS N 2.500 2.500 3.300 3.020 2.780 3.293 . 0 0 "[ . 1 . ]" 2
11 1 20 CYS O 1 23 GLY H 1.500 . 2.300 1.996 1.873 2.157 . 0 0 "[ . 1 . ]" 2
12 1 20 CYS O 1 23 GLY N 2.500 2.500 3.300 2.930 2.829 3.066 . 0 0 "[ . 1 . ]" 2
13 1 24 ALA H 1 30 ALA O 2.000 . 2.800 2.785 2.384 2.895 0.095 5 0 "[ . 1 . ]" 2
14 1 24 ALA N 1 30 ALA O 3.000 3.000 3.800 3.488 3.125 3.595 . 0 0 "[ . 1 . ]" 2
15 1 26 VAL H 1 28 VAL O 1.500 . 2.300 1.773 1.666 2.315 0.015 18 0 "[ . 1 . ]" 2
16 1 26 VAL N 1 28 VAL O 2.500 2.500 3.300 2.755 2.676 2.987 . 0 0 "[ . 1 . ]" 2
17 1 26 VAL O 1 28 VAL H 1.600 . 2.400 2.335 2.058 2.629 0.229 8 0 "[ . 1 . ]" 2
18 1 26 VAL O 1 28 VAL N 2.600 2.600 3.400 3.079 2.925 3.211 . 0 0 "[ . 1 . ]" 2
19 1 8 GLY O 1 29 CYS H 1.500 . 2.300 1.809 1.735 1.890 . 0 0 "[ . 1 . ]" 2
20 1 8 GLY O 1 29 CYS N 2.500 2.500 3.300 2.780 2.727 2.855 . 0 0 "[ . 1 . ]" 2
21 1 24 ALA O 1 30 ALA H 1.500 . 2.300 1.818 1.702 1.897 . 0 0 "[ . 1 . ]" 2
22 1 24 ALA O 1 30 ALA N 2.500 2.500 3.300 2.812 2.715 2.875 . 0 0 "[ . 1 . ]" 2
stop_
save_
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