NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
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537400 |
2li1   |
17874 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2li1
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 50
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 359.691
_Distance_constraint_stats_list.Viol_max 0.243
_Distance_constraint_stats_list.Viol_rms 0.0422
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.1306
_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 PRO 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 3 THR 6.476 0.243 3 0 "[ . 1 . 2 . ]"
1 4 THR 7.413 0.243 3 0 "[ . 1 . 2 . ]"
1 5 THR 3.613 0.227 4 0 "[ . 1 . 2 . ]"
1 6 PRO 1.490 0.227 4 0 "[ . 1 . 2 . ]"
1 7 LEU 2.435 0.197 3 0 "[ . 1 . 2 . ]"
1 8 LYS 0.092 0.048 25 0 "[ . 1 . 2 . ]"
2 1 A2G 0.799 0.030 18 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 PRO HA 1 3 THR H 2.900 . 4.000 2.481 2.169 3.019 . 0 0 "[ . 1 . 2 . ]" 1
2 1 3 THR H 1 3 THR HB 3.400 . 5.000 3.450 2.932 3.913 . 0 0 "[ . 1 . 2 . ]" 1
3 1 3 THR H 1 3 THR MG 3.400 . 5.000 3.670 3.179 4.016 . 0 0 "[ . 1 . 2 . ]" 1
4 1 3 THR H 1 4 THR H 3.400 . 5.000 2.321 2.219 2.570 . 0 0 "[ . 1 . 2 . ]" 1
5 1 3 THR H 1 4 THR HA 2.900 . 4.000 4.240 4.238 4.243 0.243 3 0 "[ . 1 . 2 . ]" 1
6 1 3 THR HA 1 3 THR MG 3.400 . 5.000 2.221 2.164 2.268 . 0 0 "[ . 1 . 2 . ]" 1
7 1 3 THR HA 1 4 THR H 2.400 . 3.000 2.828 2.699 2.880 . 0 0 "[ . 1 . 2 . ]" 1
8 1 3 THR HB 1 4 THR H 3.400 . 5.000 4.302 4.149 4.451 . 0 0 "[ . 1 . 2 . ]" 1
9 1 3 THR MG 1 4 THR H 3.400 . 6.000 4.248 4.034 4.352 . 0 0 "[ . 1 . 2 . ]" 1
10 1 4 THR H 1 4 THR MG 3.400 . 5.000 3.021 2.922 3.163 . 0 0 "[ . 1 . 2 . ]" 1
11 1 4 THR H 1 5 THR H 3.400 . 5.000 4.311 2.483 4.577 . 0 0 "[ . 1 . 2 . ]" 1
12 1 4 THR H 2 1 A2G HN2 3.400 . 5.000 1.952 1.780 2.044 0.020 21 0 "[ . 1 . 2 . ]" 1
13 1 4 THR HA 1 4 THR MG 3.400 . 5.000 2.175 2.156 2.192 . 0 0 "[ . 1 . 2 . ]" 1
14 1 4 THR HA 1 5 THR H 2.400 . 3.000 2.481 2.245 3.171 0.171 21 0 "[ . 1 . 2 . ]" 1
15 1 4 THR HB 1 5 THR H 2.900 . 4.000 2.743 1.969 4.150 0.150 7 0 "[ . 1 . 2 . ]" 1
16 1 4 THR HB 2 1 A2G H1 3.400 . 5.000 2.200 2.170 2.271 . 0 0 "[ . 1 . 2 . ]" 1
17 1 4 THR MG 1 5 THR H 3.400 . 6.000 3.379 3.047 4.448 . 0 0 "[ . 1 . 2 . ]" 1
18 1 4 THR MG 2 1 A2G H5 3.400 . 6.000 2.256 2.229 2.276 . 0 0 "[ . 1 . 2 . ]" 1
19 1 5 THR H 1 5 THR HB 3.400 . 5.000 3.233 2.174 3.806 . 0 0 "[ . 1 . 2 . ]" 1
20 1 5 THR H 1 5 THR MG 3.400 . 5.000 2.619 1.640 4.014 0.160 2 0 "[ . 1 . 2 . ]" 1
21 1 5 THR HA 1 5 THR MG 3.400 . 5.000 2.829 2.232 3.186 . 0 0 "[ . 1 . 2 . ]" 1
22 1 5 THR HA 1 6 PRO HD2 2.400 . 3.000 2.156 1.883 2.590 . 0 0 "[ . 1 . 2 . ]" 1
23 1 5 THR HA 1 6 PRO HD3 2.400 . 3.000 2.641 2.361 3.227 0.227 4 0 "[ . 1 . 2 . ]" 1
24 1 5 THR HB 1 6 PRO HD2 3.400 . 5.000 3.294 2.299 4.937 . 0 0 "[ . 1 . 2 . ]" 1
25 1 5 THR HB 1 6 PRO HD3 3.400 . 5.000 4.399 3.761 5.150 0.150 4 0 "[ . 1 . 2 . ]" 1
26 1 5 THR MG 1 6 PRO HD3 3.400 . 6.000 4.454 3.417 4.825 . 0 0 "[ . 1 . 2 . ]" 1
27 1 5 THR MG 1 7 LEU HB2 3.400 . 6.000 4.061 3.025 4.512 . 0 0 "[ . 1 . 2 . ]" 1
28 1 6 PRO HA 1 6 PRO HB3 2.400 . 3.000 2.264 2.263 2.269 . 0 0 "[ . 1 . 2 . ]" 1
29 1 6 PRO HA 1 7 LEU H 2.400 . 3.000 2.261 2.170 2.467 . 0 0 "[ . 1 . 2 . ]" 1
30 1 6 PRO HB2 1 6 PRO HD3 3.400 . 5.000 3.956 3.907 4.026 . 0 0 "[ . 1 . 2 . ]" 1
31 1 6 PRO HB3 1 6 PRO HD3 3.400 . 5.000 3.271 3.132 3.930 . 0 0 "[ . 1 . 2 . ]" 1
32 1 6 PRO HD2 1 6 PRO HG2 2.400 . 3.000 2.312 2.309 2.340 . 0 0 "[ . 1 . 2 . ]" 1
33 1 6 PRO HD3 1 6 PRO HG3 2.400 . 3.000 2.311 2.304 2.341 . 0 0 "[ . 1 . 2 . ]" 1
34 1 7 LEU H 1 7 LEU HB2 2.900 . 4.000 2.915 2.095 4.038 0.038 24 0 "[ . 1 . 2 . ]" 1
35 1 7 LEU H 1 7 LEU HB3 3.400 . 5.000 3.316 2.282 3.717 . 0 0 "[ . 1 . 2 . ]" 1
36 1 7 LEU H 1 7 LEU HG 2.900 . 4.000 3.517 1.973 4.197 0.197 3 0 "[ . 1 . 2 . ]" 1
37 1 7 LEU HA 1 8 LYS H 2.400 . 3.000 2.406 2.147 3.048 0.048 25 0 "[ . 1 . 2 . ]" 1
38 1 8 LYS H 1 8 LYS HB3 3.400 . 5.000 3.276 2.282 3.725 . 0 0 "[ . 1 . 2 . ]" 1
39 1 8 LYS HB3 1 8 LYS HG3 2.900 . 4.000 2.872 2.448 3.034 . 0 0 "[ . 1 . 2 . ]" 1
40 1 8 LYS QD 1 8 LYS HG2 2.400 . 3.000 2.344 2.169 2.530 . 0 0 "[ . 1 . 2 . ]" 1
41 1 8 LYS QD 1 8 LYS HG3 2.400 . 3.000 2.354 2.166 2.546 . 0 0 "[ . 1 . 2 . ]" 1
42 1 8 LYS HD2 1 8 LYS HG2 2.900 . 4.000 2.865 2.416 3.036 . 0 0 "[ . 1 . 2 . ]" 1
43 2 1 A2G H1 2 1 A2G H2 2.900 . 4.000 2.468 2.460 2.471 . 0 0 "[ . 1 . 2 . ]" 1
44 2 1 A2G H1 2 1 A2G H3 3.400 . 5.000 3.752 3.748 3.769 . 0 0 "[ . 1 . 2 . ]" 1
45 2 1 A2G H1 2 1 A2G HN2 3.400 . 5.000 3.059 3.002 3.101 . 0 0 "[ . 1 . 2 . ]" 1
46 2 1 A2G H2 2 1 A2G H3 2.400 . 3.000 3.029 3.027 3.030 0.030 18 0 "[ . 1 . 2 . ]" 1
47 2 1 A2G H2 2 1 A2G HN2 3.400 . 5.000 2.961 2.960 2.963 . 0 0 "[ . 1 . 2 . ]" 1
48 2 1 A2G H3 2 1 A2G H4 2.900 . 4.000 2.415 2.411 2.420 . 0 0 "[ . 1 . 2 . ]" 1
49 2 1 A2G H3 2 1 A2G H5 2.400 . 3.000 2.598 2.587 2.621 . 0 0 "[ . 1 . 2 . ]" 1
50 2 1 A2G H3 2 1 A2G HN2 3.400 . 5.000 2.544 2.513 2.587 . 0 0 "[ . 1 . 2 . ]" 1
stop_
save_
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