NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406063 |
1xgc   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xgc
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 78
_Distance_constraint_stats_list.Viol_count 452
_Distance_constraint_stats_list.Viol_total 715.617
_Distance_constraint_stats_list.Viol_max 0.725
_Distance_constraint_stats_list.Viol_rms 0.0414
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0147
_Distance_constraint_stats_list.Viol_average_violations_only 0.0633
_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 GLU 1.900 0.725 3 2 "[ + . 1 . - .]"
1 2 CYS 2.180 0.725 3 2 "[ + . 1 . - .]"
1 3 CYS 1.288 0.092 15 0 "[ . 1 . 2 .]"
1 4 ASN 4.022 0.171 21 0 "[ . 1 . 2 .]"
1 5 PRO 5.502 0.171 21 0 "[ . 1 . 2 .]"
1 6 ALA 8.283 0.212 13 0 "[ . 1 . 2 .]"
1 7 CYS 6.942 0.223 17 0 "[ . 1 . 2 .]"
1 8 GLY 1.906 0.123 2 0 "[ . 1 . 2 .]"
1 9 ARG 0.153 0.033 18 0 "[ . 1 . 2 .]"
1 10 HIS 1.389 0.091 5 0 "[ . 1 . 2 .]"
1 11 TYR 3.956 0.131 22 0 "[ . 1 . 2 .]"
1 12 SER 3.187 0.156 12 0 "[ . 1 . 2 .]"
1 13 CYS 1.935 0.141 7 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 1 GLU H1 1 1 GLU HA 0.000 . 3.500 2.646 2.368 2.965 . 0 0 "[ . 1 . 2 .]" 1
2 1 1 GLU H1 1 1 GLU HB2 0.000 . 5.000 3.444 2.576 4.198 . 0 0 "[ . 1 . 2 .]" 1
3 1 1 GLU H1 1 1 GLU HB3 0.000 . 5.000 3.563 2.526 4.216 . 0 0 "[ . 1 . 2 .]" 1
4 1 1 GLU H1 1 2 CYS H 0.000 . 3.500 2.708 1.471 4.225 0.725 3 2 "[ + . 1 . - .]" 1
5 1 2 CYS H 1 5 PRO HD2 0.000 . 5.000 4.540 3.674 5.067 0.067 12 0 "[ . 1 . 2 .]" 1
6 1 2 CYS H 1 5 PRO HD3 0.000 . 5.000 2.909 1.917 3.779 . 0 0 "[ . 1 . 2 .]" 1
7 1 2 CYS HA 1 3 CYS H 0.000 . 3.500 3.358 3.337 3.405 . 0 0 "[ . 1 . 2 .]" 1
8 1 2 CYS HB2 1 3 CYS H 0.000 . 3.500 3.368 3.290 3.503 0.003 12 0 "[ . 1 . 2 .]" 1
9 1 2 CYS HB3 1 3 CYS H 0.000 . 3.500 3.163 1.984 3.377 . 0 0 "[ . 1 . 2 .]" 1
10 1 3 CYS H 1 4 ASN H 0.000 . 3.500 1.886 1.549 2.236 . 0 0 "[ . 1 . 2 .]" 1
11 1 3 CYS HA 1 4 ASN H 0.000 . 5.000 3.394 3.074 3.537 . 0 0 "[ . 1 . 2 .]" 1
12 1 3 CYS HA 1 6 ALA H 0.000 . 6.000 6.051 6.003 6.092 0.092 15 0 "[ . 1 . 2 .]" 1
13 1 3 CYS HB2 1 4 ASN H 0.000 . 6.000 3.099 2.350 3.889 . 0 0 "[ . 1 . 2 .]" 1
14 1 3 CYS HB3 1 4 ASN H 0.000 . 6.000 4.157 3.718 4.564 . 0 0 "[ . 1 . 2 .]" 1
15 1 4 ASN H 1 4 ASN HB2 0.000 . 2.700 2.780 2.751 2.809 0.109 9 0 "[ . 1 . 2 .]" 1
16 1 4 ASN H 1 4 ASN HB3 0.000 . 2.700 2.680 2.609 2.728 0.028 13 0 "[ . 1 . 2 .]" 1
17 1 4 ASN HA 1 5 PRO HD2 0.000 . 3.500 2.551 2.375 2.792 . 0 0 "[ . 1 . 2 .]" 1
18 1 4 ASN HA 1 5 PRO HD3 0.000 . 3.500 3.266 3.143 3.501 0.001 12 0 "[ . 1 . 2 .]" 1
19 1 4 ASN HA 1 5 PRO HG2 0.000 . 5.000 4.708 4.418 5.015 0.015 17 0 "[ . 1 . 2 .]" 1
20 1 4 ASN HA 1 5 PRO HG3 0.000 . 5.000 5.071 5.012 5.171 0.171 21 0 "[ . 1 . 2 .]" 1
21 1 4 ASN HA 1 13 CYS H 0.000 . 5.000 4.025 2.404 5.044 0.044 15 0 "[ . 1 . 2 .]" 1
22 1 5 PRO HA 1 5 PRO HB2 0.000 . 2.700 2.735 2.710 2.754 0.054 2 0 "[ . 1 . 2 .]" 1
23 1 5 PRO HA 1 5 PRO HB3 0.000 . 2.700 2.290 2.263 2.316 . 0 0 "[ . 1 . 2 .]" 1
24 1 5 PRO HA 1 6 ALA H 0.000 . 3.500 3.433 3.359 3.494 . 0 0 "[ . 1 . 2 .]" 1
25 1 5 PRO HA 1 6 ALA MB 0.000 . 6.500 4.481 4.156 4.869 . 0 0 "[ . 1 . 2 .]" 1
26 1 5 PRO HA 1 7 CYS H 0.000 . 5.000 4.490 3.722 4.976 . 0 0 "[ . 1 . 2 .]" 1
27 1 5 PRO HA 1 8 GLY H 0.000 . 6.000 5.885 5.267 6.063 0.063 10 0 "[ . 1 . 2 .]" 1
28 1 5 PRO HB2 1 6 ALA H 0.000 . 3.500 2.530 2.138 2.720 . 0 0 "[ . 1 . 2 .]" 1
29 1 5 PRO HB3 1 6 ALA H 0.000 . 3.500 3.578 3.424 3.634 0.134 11 0 "[ . 1 . 2 .]" 1
30 1 5 PRO QG 1 6 ALA H 0.000 . 4.500 1.974 1.841 2.177 . 0 0 "[ . 1 . 2 .]" 1
31 1 5 PRO QG 1 6 ALA HA 0.000 . 6.000 4.539 3.799 4.808 . 0 0 "[ . 1 . 2 .]" 1
32 1 5 PRO QG 1 6 ALA MB 0.000 . 7.500 3.519 3.008 4.503 . 0 0 "[ . 1 . 2 .]" 1
33 1 5 PRO QG 1 7 CYS H 0.000 . 7.000 3.716 1.937 4.331 . 0 0 "[ . 1 . 2 .]" 1
34 1 6 ALA H 1 6 ALA HA 0.000 . 2.700 2.794 2.286 2.912 0.212 13 0 "[ . 1 . 2 .]" 1
35 1 6 ALA H 1 7 CYS H 0.000 . 2.700 2.317 1.601 2.780 0.080 15 0 "[ . 1 . 2 .]" 1
36 1 6 ALA HA 1 7 CYS H 0.000 . 2.700 2.728 2.538 2.824 0.124 18 0 "[ . 1 . 2 .]" 1
37 1 6 ALA HA 1 8 GLY H 0.000 . 6.000 3.926 3.232 4.644 . 0 0 "[ . 1 . 2 .]" 1
38 1 6 ALA HA 1 9 ARG QB 0.000 . 7.000 5.638 4.453 6.326 . 0 0 "[ . 1 . 2 .]" 1
39 1 6 ALA MB 1 7 CYS HA 0.000 . 6.500 4.611 4.268 5.141 . 0 0 "[ . 1 . 2 .]" 1
40 1 7 CYS H 1 7 CYS HA 0.000 . 2.700 2.684 2.315 2.923 0.223 17 0 "[ . 1 . 2 .]" 1
41 1 7 CYS H 1 7 CYS HB2 0.000 . 3.500 3.076 2.415 3.510 0.010 2 0 "[ . 1 . 2 .]" 1
42 1 7 CYS H 1 7 CYS HB3 0.000 . 3.500 3.221 2.604 3.717 0.217 15 0 "[ . 1 . 2 .]" 1
43 1 7 CYS H 1 8 GLY H 0.000 . 3.500 2.394 1.746 3.226 . 0 0 "[ . 1 . 2 .]" 1
44 1 7 CYS HA 1 8 GLY H 0.000 . 2.700 2.702 2.218 2.823 0.123 2 0 "[ . 1 . 2 .]" 1
45 1 7 CYS HB2 1 8 GLY H 0.000 . 4.500 4.423 4.041 4.526 0.026 6 0 "[ . 1 . 2 .]" 1
46 1 7 CYS HB2 1 13 CYS H 0.000 . 5.000 3.546 1.659 5.113 0.113 8 0 "[ . 1 . 2 .]" 1
47 1 7 CYS HB3 1 8 GLY H 0.000 . 4.500 4.094 3.840 4.447 . 0 0 "[ . 1 . 2 .]" 1
48 1 7 CYS HB3 1 9 ARG H 0.000 . 6.000 4.866 3.322 6.029 0.029 6 0 "[ . 1 . 2 .]" 1
49 1 7 CYS HB3 1 13 CYS H 0.000 . 5.000 3.581 1.786 4.489 . 0 0 "[ . 1 . 2 .]" 1
50 1 8 GLY HA2 1 9 ARG H 0.000 . 3.500 3.174 2.636 3.533 0.033 18 0 "[ . 1 . 2 .]" 1
51 1 8 GLY HA3 1 9 ARG H 0.000 . 3.500 3.090 2.149 3.517 0.017 21 0 "[ . 1 . 2 .]" 1
52 1 9 ARG H 1 11 TYR H 0.000 . 6.000 4.414 2.395 5.733 . 0 0 "[ . 1 . 2 .]" 1
53 1 9 ARG HA 1 10 HIS H 0.000 . 4.500 3.004 2.032 3.544 . 0 0 "[ . 1 . 2 .]" 1
54 1 9 ARG HA 1 11 TYR H 0.000 . 6.000 4.983 4.074 6.024 0.024 21 0 "[ . 1 . 2 .]" 1
55 1 9 ARG QB 1 11 TYR H 0.000 . 7.000 5.076 2.601 6.206 . 0 0 "[ . 1 . 2 .]" 1
56 1 10 HIS H 1 11 TYR H 0.000 . 3.500 2.325 1.526 3.041 . 0 0 "[ . 1 . 2 .]" 1
57 1 10 HIS HA 1 11 TYR H 0.000 . 3.500 3.499 3.379 3.541 0.041 4 0 "[ . 1 . 2 .]" 1
58 1 10 HIS HB2 1 11 TYR H 0.000 . 5.000 2.223 1.885 2.917 . 0 0 "[ . 1 . 2 .]" 1
59 1 10 HIS HB2 1 11 TYR QD 0.000 . 6.500 4.589 2.519 5.680 . 0 0 "[ . 1 . 2 .]" 1
60 1 10 HIS HB2 1 12 SER H 0.000 . 5.000 4.283 2.801 5.063 0.063 18 0 "[ . 1 . 2 .]" 1
61 1 10 HIS HB3 1 11 TYR H 0.000 . 5.000 3.204 2.496 3.909 . 0 0 "[ . 1 . 2 .]" 1
62 1 10 HIS HB3 1 11 TYR QD 0.000 . 6.500 5.215 3.612 5.916 . 0 0 "[ . 1 . 2 .]" 1
63 1 10 HIS HB3 1 12 SER H 0.000 . 5.000 4.984 4.105 5.091 0.091 5 0 "[ . 1 . 2 .]" 1
64 1 11 TYR H 1 11 TYR HA 0.000 . 2.700 2.772 2.637 2.831 0.131 22 0 "[ . 1 . 2 .]" 1
65 1 11 TYR H 1 11 TYR HB2 0.000 . 3.500 2.953 2.097 3.547 0.047 25 0 "[ . 1 . 2 .]" 1
66 1 11 TYR H 1 11 TYR HB3 0.000 . 3.500 3.155 2.340 3.547 0.047 17 0 "[ . 1 . 2 .]" 1
67 1 11 TYR H 1 12 SER H 0.000 . 3.500 2.748 1.825 3.333 . 0 0 "[ . 1 . 2 .]" 1
68 1 11 TYR HA 1 12 SER H 0.000 . 3.500 3.438 3.365 3.512 0.012 12 0 "[ . 1 . 2 .]" 1
69 1 11 TYR HB2 1 12 SER H 0.000 . 3.500 3.168 2.395 3.607 0.107 13 0 "[ . 1 . 2 .]" 1
70 1 11 TYR HB3 1 12 SER H 0.000 . 3.500 2.710 1.859 3.627 0.127 19 0 "[ . 1 . 2 .]" 1
71 1 11 TYR QD 1 12 SER H 0.000 . 5.500 3.256 2.044 4.506 . 0 0 "[ . 1 . 2 .]" 1
72 1 11 TYR QD 1 12 SER QB 0.000 . 8.000 4.530 2.276 6.201 . 0 0 "[ . 1 . 2 .]" 1
73 1 12 SER H 1 12 SER HA 0.000 . 2.700 2.528 2.322 2.856 0.156 12 0 "[ . 1 . 2 .]" 1
74 1 12 SER H 1 13 CYS H 0.000 . 3.500 3.330 2.849 3.588 0.088 19 0 "[ . 1 . 2 .]" 1
75 1 12 SER HA 1 13 CYS H 0.000 . 2.700 2.237 2.005 2.663 . 0 0 "[ . 1 . 2 .]" 1
76 1 12 SER QB 1 13 CYS H 0.000 . 4.500 3.866 3.598 4.097 . 0 0 "[ . 1 . 2 .]" 1
77 1 13 CYS H 1 13 CYS HB2 0.000 . 3.500 2.401 2.077 3.509 0.009 8 0 "[ . 1 . 2 .]" 1
78 1 13 CYS H 1 13 CYS HB3 0.000 . 3.500 3.459 2.318 3.641 0.141 7 0 "[ . 1 . 2 .]" 1
stop_
save_
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