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 |
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400460 |
1uyb   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1uyb
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 68
_Distance_constraint_stats_list.Viol_count 119
_Distance_constraint_stats_list.Viol_total 67.149
_Distance_constraint_stats_list.Viol_max 0.218
_Distance_constraint_stats_list.Viol_rms 0.0285
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.0564
_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 ASN 0.153 0.087 10 0 "[ . 1]"
1 2 ASP 0.164 0.087 10 0 "[ . 1]"
1 3 ASP 0.038 0.026 1 0 "[ . 1]"
1 4 CYS 0.038 0.026 1 0 "[ . 1]"
1 5 GLU 1.741 0.108 10 0 "[ . 1]"
1 6 LEU 1.725 0.108 10 0 "[ . 1]"
1 7 CYS 0.081 0.027 5 0 "[ . 1]"
1 8 VAL 0.980 0.177 9 0 "[ . 1]"
1 9 ASN 0.922 0.177 9 0 "[ . 1]"
1 10 VAL 0.125 0.034 1 0 "[ . 1]"
1 11 ALA 0.880 0.146 3 0 "[ . 1]"
1 12 CYS 1.024 0.146 3 0 "[ . 1]"
1 13 THR 0.786 0.113 8 0 "[ . 1]"
1 14 GLY 0.448 0.113 8 0 "[ . 1]"
1 15 CYS 2.295 0.218 8 0 "[ . 1]"
1 16 LEU 2.029 0.218 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 1 ASN HA 1 2 ASP H 2.000 . 3.000 2.652 2.361 3.087 0.087 10 0 "[ . 1]" 1
2 1 1 ASN HB2 1 2 ASP H 2.000 . 4.000 3.435 2.206 4.050 0.050 10 0 "[ . 1]" 1
3 1 1 ASN HB3 1 2 ASP H 2.000 . 4.000 2.846 2.150 4.016 0.016 10 0 "[ . 1]" 1
4 1 2 ASP H 1 3 ASP H 2.000 . 3.000 2.673 2.187 2.915 . 0 0 "[ . 1]" 1
5 1 2 ASP HA 1 3 ASP H 2.000 . 3.000 2.847 2.609 3.010 0.010 1 0 "[ . 1]" 1
6 1 3 ASP HA 1 4 CYS H 2.000 . 3.000 2.639 2.280 3.026 0.026 1 0 "[ . 1]" 1
7 1 3 ASP HB2 1 4 CYS H 2.000 . 4.000 3.555 2.354 4.002 0.002 1 0 "[ . 1]" 1
8 1 3 ASP HB3 1 4 CYS H 2.000 . 5.000 3.021 2.166 4.552 . 0 0 "[ . 1]" 1
9 1 4 CYS H 1 5 GLU H 2.000 . 4.000 2.891 2.193 3.635 . 0 0 "[ . 1]" 1
10 1 4 CYS HA 1 5 GLU H 2.000 . 3.000 2.826 2.586 3.007 0.007 2 0 "[ . 1]" 1
11 1 4 CYS HB2 1 5 GLU H 2.000 . 5.000 4.437 4.016 4.520 . 0 0 "[ . 1]" 1
12 1 4 CYS HB3 1 5 GLU H 2.000 . 5.000 4.557 4.209 4.675 . 0 0 "[ . 1]" 1
13 1 5 GLU H 1 6 LEU H 2.000 . 3.000 2.625 2.572 2.673 . 0 0 "[ . 1]" 1
14 1 5 GLU HA 1 6 LEU H 2.000 . 3.000 3.099 3.085 3.108 0.108 10 0 "[ . 1]" 1
15 1 5 GLU HA 1 7 CYS H 2.000 . 5.000 4.186 3.766 4.666 . 0 0 "[ . 1]" 1
16 1 5 GLU HA 1 10 VAL QG 2.000 . 5.500 4.013 2.009 5.512 0.012 10 0 "[ . 1]" 1
17 1 5 GLU QB 1 6 LEU H 2.000 . 3.500 3.573 3.554 3.588 0.088 6 0 "[ . 1]" 1
18 1 5 GLU QB 1 6 LEU HG 2.000 . 5.500 3.604 2.818 4.564 . 0 0 "[ . 1]" 1
19 1 5 GLU QG 1 6 LEU H 2.000 . 5.500 4.391 4.159 4.562 . 0 0 "[ . 1]" 1
20 1 5 GLU QG 1 6 LEU MD1 2.000 . 5.500 3.982 3.152 5.372 . 0 0 "[ . 1]" 1
21 1 5 GLU QG 1 6 LEU MD2 2.000 . 5.500 4.838 3.087 5.310 . 0 0 "[ . 1]" 1
22 1 5 GLU QG 1 6 LEU HG 2.000 . 5.500 4.213 3.767 5.013 . 0 0 "[ . 1]" 1
23 1 6 LEU H 1 7 CYS H 2.000 . 3.000 2.609 2.001 3.006 0.006 2 0 "[ . 1]" 1
24 1 6 LEU HB2 1 7 CYS H 2.000 . 5.000 4.217 3.636 4.546 . 0 0 "[ . 1]" 1
25 1 6 LEU HB3 1 7 CYS H 2.000 . 5.000 4.421 4.248 4.672 . 0 0 "[ . 1]" 1
26 1 6 LEU MD2 1 7 CYS H 2.000 . 5.500 5.069 3.894 5.409 . 0 0 "[ . 1]" 1
27 1 7 CYS H 1 8 VAL H 2.000 . 5.000 4.379 4.106 4.662 . 0 0 "[ . 1]" 1
28 1 7 CYS HA 1 8 VAL H 2.000 . 3.000 2.752 2.541 3.027 0.027 5 0 "[ . 1]" 1
29 1 7 CYS QB 1 8 VAL H 2.000 . 3.500 2.198 1.984 2.875 0.016 5 0 "[ . 1]" 1
30 1 8 VAL H 1 9 ASN H 2.000 . 4.000 3.313 2.759 4.165 0.165 6 0 "[ . 1]" 1
31 1 8 VAL HA 1 9 ASN H 2.000 . 3.000 2.885 2.285 3.177 0.177 9 0 "[ . 1]" 1
32 1 8 VAL HA 1 16 LEU H 2.000 . 5.000 4.956 4.862 5.037 0.037 8 0 "[ . 1]" 1
33 1 8 VAL QG 1 9 ASN H 2.000 . 5.500 3.469 1.967 3.737 0.033 9 0 "[ . 1]" 1
34 1 8 VAL QG 1 9 ASN HD21 2.000 . 5.500 4.211 2.717 5.454 . 0 0 "[ . 1]" 1
35 1 8 VAL QG 1 9 ASN HD22 2.000 . 5.500 4.839 4.047 5.498 . 0 0 "[ . 1]" 1
36 1 8 VAL QG 1 16 LEU H 2.000 . 4.500 2.192 1.977 2.609 0.023 10 0 "[ . 1]" 1
37 1 9 ASN HA 1 10 VAL H 2.000 . 3.000 2.711 2.383 3.032 0.032 10 0 "[ . 1]" 1
38 1 9 ASN HB2 1 10 VAL H 2.000 . 4.000 2.556 1.966 3.952 0.034 1 0 "[ . 1]" 1
39 1 9 ASN HB3 1 10 VAL H 2.000 . 5.000 3.604 2.726 4.247 . 0 0 "[ . 1]" 1
40 1 9 ASN HD22 1 11 ALA MB 2.000 . 5.500 3.494 2.007 5.222 . 0 0 "[ . 1]" 1
41 1 9 ASN HD22 1 13 THR HB 2.000 . 5.000 4.468 3.570 5.014 0.014 7 0 "[ . 1]" 1
42 1 10 VAL HA 1 11 ALA H 2.000 . 3.000 2.777 2.479 2.987 . 0 0 "[ . 1]" 1
43 1 10 VAL HA 1 12 CYS H 2.000 . 4.000 3.668 3.377 3.887 . 0 0 "[ . 1]" 1
44 1 10 VAL HB 1 11 ALA H 2.000 . 5.000 4.439 4.212 4.672 . 0 0 "[ . 1]" 1
45 1 10 VAL QG 1 11 ALA H 2.000 . 5.500 3.492 3.263 3.724 . 0 0 "[ . 1]" 1
46 1 10 VAL QG 1 11 ALA HA 2.000 . 5.500 3.897 3.447 4.200 . 0 0 "[ . 1]" 1
47 1 11 ALA HA 1 12 CYS H 2.000 . 3.000 3.066 3.035 3.146 0.146 3 0 "[ . 1]" 1
48 1 11 ALA MB 1 12 CYS H 2.000 . 3.500 3.509 3.404 3.550 0.050 1 0 "[ . 1]" 1
49 1 11 ALA MB 1 13 THR H 2.000 . 3.500 3.034 2.763 3.269 . 0 0 "[ . 1]" 1
50 1 12 CYS H 1 13 THR H 2.000 . 3.000 2.917 2.729 3.063 0.063 3 0 "[ . 1]" 1
51 1 12 CYS HA 1 13 THR H 2.000 . 4.000 2.979 2.791 3.114 . 0 0 "[ . 1]" 1
52 1 12 CYS HA 1 15 CYS HB2 2.000 . 5.000 4.241 3.156 5.039 0.039 1 0 "[ . 1]" 1
53 1 12 CYS HB2 1 13 THR H 2.000 . 5.000 4.167 3.974 4.512 . 0 0 "[ . 1]" 1
54 1 13 THR H 1 14 GLY H 2.000 . 4.000 3.486 1.982 4.113 0.113 8 0 "[ . 1]" 1
55 1 13 THR HA 1 14 GLY H 2.000 . 3.000 2.464 2.185 3.055 0.055 10 0 "[ . 1]" 1
56 1 13 THR HA 1 15 CYS H 2.000 . 4.000 4.012 3.904 4.054 0.054 1 0 "[ . 1]" 1
57 1 13 THR HB 1 14 GLY H 2.000 . 4.000 3.917 3.809 4.085 0.085 8 0 "[ . 1]" 1
58 1 13 THR MG 1 14 GLY H 2.000 . 4.500 3.894 2.870 4.327 . 0 0 "[ . 1]" 1
59 1 14 GLY H 1 15 CYS H 2.000 . 3.000 2.385 1.984 2.739 0.016 6 0 "[ . 1]" 1
60 1 14 GLY HA2 1 15 CYS H 2.000 . 4.000 2.838 2.758 2.952 . 0 0 "[ . 1]" 1
61 1 14 GLY HA3 1 15 CYS H 2.000 . 4.000 3.547 3.509 3.567 . 0 0 "[ . 1]" 1
62 1 15 CYS H 1 15 CYS HB2 2.000 . 3.000 2.165 2.012 2.467 . 0 0 "[ . 1]" 1
63 1 15 CYS H 1 15 CYS HB3 2.000 . 5.000 3.376 3.065 3.589 . 0 0 "[ . 1]" 1
64 1 15 CYS H 1 16 LEU H 2.000 . 4.000 4.113 4.044 4.218 0.218 8 0 "[ . 1]" 1
65 1 15 CYS HA 1 15 CYS HB3 2.000 . 3.000 2.676 2.426 2.880 . 0 0 "[ . 1]" 1
66 1 15 CYS HA 1 16 LEU H 2.000 . 3.000 2.475 2.282 2.905 . 0 0 "[ . 1]" 1
67 1 15 CYS HB2 1 16 LEU H 2.000 . 5.000 4.213 3.449 4.620 . 0 0 "[ . 1]" 1
68 1 15 CYS HB3 1 16 LEU H 2.000 . 4.000 3.421 1.886 4.086 0.114 9 0 "[ . 1]" 1
stop_
save_
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