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 |
|
|
382134 |
1jdk   |
5136 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jdk
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 38
_Distance_constraint_stats_list.Viol_count 497
_Distance_constraint_stats_list.Viol_total 4232.562
_Distance_constraint_stats_list.Viol_max 1.151
_Distance_constraint_stats_list.Viol_rms 0.3017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1782
_Distance_constraint_stats_list.Viol_average_violations_only 0.3406
_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 ILE 64.416 1.151 12 25 [***********+**********-**]
1 3 TRP 40.549 1.151 12 24 "[****- *****+*************]"
1 4 GLY 13.664 0.582 5 4 "[ + 1 *. 2 *-]"
1 5 GLU 35.741 0.830 7 16 "[* * .*+* *****.* 2****-]"
1 6 SER 16.457 0.830 7 13 "[* .*+* *****.* 2* - *]"
1 7 GLY 16.873 0.610 17 15 "[ ***** **1*** * +* 2- *.]"
1 8 LYS 13.107 0.610 17 15 "[ ***** **1*** * +* 2- *.]"
1 9 LEU 0.792 0.146 21 0 "[ . 1 . 2 .]"
1 10 ILE 39.065 1.139 8 22 "[*-*****+*** **** *******]"
1 12 THR 14.347 1.091 14 12 "[****. * 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 2 ILE H 1 2 ILE HA . 2.800 3.800 2.999 2.966 3.061 . 0 0 "[ . 1 . 2 .]" 1
2 1 2 ILE H 1 2 ILE HB . 2.800 3.800 3.296 2.724 3.532 0.076 6 0 "[ . 1 . 2 .]" 1
3 1 2 ILE H 1 2 ILE MD . 4.800 5.500 4.551 3.928 4.648 0.872 1 1 "[+ . 1 . 2 .]" 1
4 1 2 ILE H 1 2 ILE QG . 4.800 5.500 4.491 3.911 4.593 0.889 21 3 "[ .* 1 . 2+ - .]" 1
5 1 2 ILE H 1 2 ILE MG . 3.800 5.500 2.900 2.663 4.110 1.137 24 24 "[-******************* **+*]" 1
6 1 2 ILE H 1 3 TRP H . 3.800 5.500 3.870 3.716 4.685 0.084 12 0 "[ . 1 . 2 .]" 1
7 1 2 ILE HA 1 3 TRP H . 2.200 3.200 2.189 2.146 2.288 0.054 23 0 "[ . 1 . 2 .]" 1
8 1 2 ILE HB 1 3 TRP H . 3.800 4.800 4.564 4.292 4.625 . 0 0 "[ . 1 . 2 .]" 1
9 1 2 ILE MD 1 3 TRP H . 4.800 5.500 3.742 3.649 4.454 1.151 12 23 "[-**** *****+********** **]" 1
10 1 3 TRP H 1 3 TRP HA . 2.800 3.800 3.032 2.972 3.086 . 0 0 "[ . 1 . 2 .]" 1
11 1 3 TRP H 1 3 TRP QB . 3.140 4.140 2.837 2.456 3.437 0.684 23 5 "[* *. 1 .* - 2 + .]" 1
12 1 3 TRP H 1 3 TRP HD1 . 4.800 5.500 5.283 4.772 5.576 0.076 6 0 "[ . 1 . 2 .]" 1
13 1 3 TRP H 1 4 GLY H . 3.800 5.500 3.894 3.668 4.473 0.132 24 0 "[ . 1 . 2 .]" 1
14 1 3 TRP HA 1 4 GLY H . 2.200 3.200 2.156 2.078 2.299 0.122 7 0 "[ . 1 . 2 .]" 1
15 1 3 TRP QB 1 4 GLY H . 3.160 4.260 3.796 2.578 4.004 0.582 5 1 "[ + 1 . 2 .]" 1
16 1 3 TRP HD1 1 4 GLY H . 4.800 5.500 5.064 4.715 5.557 0.085 6 0 "[ . 1 . 2 .]" 1
17 1 3 TRP HE3 1 4 GLY H . 4.800 5.500 5.214 4.730 5.738 0.238 7 0 "[ . 1 . 2 .]" 1
18 1 4 GLY QA 1 5 GLU H . 2.670 3.670 2.311 2.156 2.564 0.514 14 3 "[ . 1 +. 2 *-]" 1
19 1 5 GLU H 1 5 GLU HA . 2.800 3.800 3.039 2.935 3.092 . 0 0 "[ . 1 . 2 .]" 1
20 1 5 GLU H 1 5 GLU QB . 2.980 3.980 2.788 2.574 3.026 0.406 7 0 "[ . 1 . 2 .]" 1
21 1 5 GLU H 1 5 GLU QG . 4.800 5.500 4.439 4.249 4.597 0.551 3 4 "[ + . * . 2 * -]" 1
22 1 5 GLU HA 1 6 SER H . 2.200 3.300 2.296 2.138 3.534 0.234 11 0 "[ . 1 . 2 .]" 1
23 1 5 GLU QB 1 6 SER H . 3.480 4.480 3.878 2.790 4.069 0.690 11 1 "[ . 1+ . 2 .]" 1
24 1 5 GLU QG 1 6 SER H . 4.500 5.500 4.064 3.670 4.693 0.830 7 12 "[* .*+* * ***.* 2* - *]" 1
25 1 6 SER H 1 6 SER HA . 2.800 3.800 2.999 2.789 3.106 0.011 19 0 "[ . 1 . 2 .]" 1
26 1 6 SER H 1 7 GLY H . 3.800 5.500 4.155 3.677 4.617 0.123 19 0 "[ . 1 . 2 .]" 1
27 1 6 SER HA 1 7 GLY H . 2.800 3.800 2.881 2.497 3.537 0.303 17 0 "[ . 1 . 2 .]" 1
28 1 7 GLY H 1 7 GLY QA . 2.300 3.300 2.455 2.248 2.613 0.052 22 0 "[ . 1 . 2 .]" 1
29 1 7 GLY H 1 8 LYS H . 2.800 3.800 3.501 2.788 3.864 0.064 7 0 "[ . 1 . 2 .]" 1
30 1 7 GLY QA 1 8 LYS H . 2.800 3.800 2.285 2.190 2.444 0.610 17 15 "[ ***** **1*** * +* 2- *.]" 1
31 1 9 LEU HG 1 10 ILE H . 2.800 3.800 3.382 2.689 3.946 0.146 21 0 "[ . 1 . 2 .]" 1
32 1 10 ILE H 1 10 ILE HA . 2.800 3.800 3.032 2.943 3.099 . 0 0 "[ . 1 . 2 .]" 1
33 1 10 ILE H 1 10 ILE HB . 2.800 3.800 3.287 2.677 3.928 0.128 9 0 "[ . 1 . 2 .]" 1
34 1 10 ILE H 1 10 ILE MD . 3.800 5.500 4.285 2.875 4.705 0.925 4 3 "[ * +. 1 - 2 .]" 1
35 1 10 ILE H 1 10 ILE MG . 3.800 5.500 2.999 2.661 4.027 1.139 8 21 "[*-* ***+*** **** *******]" 1
36 1 10 ILE MD 1 12 THR H . 4.800 5.500 4.235 3.709 4.594 1.091 14 12 "[****. * 1 +* -** **.]" 1
37 1 12 THR H 1 12 THR HA . 2.800 3.800 3.018 2.910 3.083 . 0 0 "[ . 1 . 2 .]" 1
38 1 12 THR H 1 12 THR HB . 2.800 3.800 3.162 2.706 3.827 0.094 24 0 "[ . 1 . 2 .]" 1
stop_
save_
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