NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628783 |
6cxp   |
30447 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cxp
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 45
_Distance_constraint_stats_list.Viol_count 174
_Distance_constraint_stats_list.Viol_total 1178.989
_Distance_constraint_stats_list.Viol_max 1.870
_Distance_constraint_stats_list.Viol_rms 0.2679
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0655
_Distance_constraint_stats_list.Viol_average_violations_only 0.3388
_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 HIS 0.541 0.408 17 0 "[ . 1 . 2]"
1 2 ARG 6.996 0.806 20 3 "[ .- 1 * . +]"
1 3 PHE 41.774 1.870 2 20 [*+***-**************]
1 4 LEU 34.658 1.870 2 20 [*+********-*********]
1 5 ARG 13.968 0.796 7 13 "[ ***. +***** .** -*]"
1 6 HIS 1.717 0.229 3 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 HIS HA 1 1 HIS QB . . 2.800 2.366 2.183 2.544 . 0 0 "[ . 1 . 2]" 1
2 1 1 HIS HA 1 1 HIS HD2 5.000 . 5.000 3.801 2.171 4.754 . 0 0 "[ . 1 . 2]" 1
3 1 1 HIS HA 1 2 ARG H 5.000 . 5.000 3.045 2.764 3.554 . 0 0 "[ . 1 . 2]" 1
4 1 1 HIS HA 1 2 ARG QB 5.000 . 5.000 4.786 4.322 5.408 0.408 17 0 "[ . 1 . 2]" 1
5 1 1 HIS QB 1 1 HIS HD2 3.400 . 3.400 2.866 2.635 3.288 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HA 1 2 ARG QB 2.800 . 2.800 2.445 2.294 2.520 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG HA 1 2 ARG QD 5.000 . 5.000 3.925 3.206 4.176 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG HA 1 3 PHE H 2.800 . 2.800 2.409 2.242 2.804 0.004 12 0 "[ . 1 . 2]" 1
9 1 2 ARG HA 1 3 PHE QD 5.000 . 5.000 5.304 4.875 5.806 0.806 20 3 "[ .- 1 * . +]" 1
10 1 2 ARG QB 1 2 ARG QD 2.800 . 2.800 2.136 1.961 2.413 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG QB 1 3 PHE H 5.000 . 5.000 3.922 3.758 4.043 . 0 0 "[ . 1 . 2]" 1
12 1 3 PHE H 1 3 PHE HB2 3.400 . 3.400 2.221 2.150 2.321 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE H 1 3 PHE HB3 3.400 . 3.400 3.294 3.272 3.326 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE H 1 3 PHE QD 5.000 . 5.000 3.624 3.319 3.848 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE HA 1 3 PHE HB2 2.800 . 2.800 2.862 2.856 2.870 0.070 19 0 "[ . 1 . 2]" 1
16 1 3 PHE HA 1 3 PHE HB3 2.800 . 2.800 2.818 2.810 2.826 0.026 2 0 "[ . 1 . 2]" 1
17 1 3 PHE HA 1 4 LEU H 2.800 . 2.800 2.287 2.159 2.339 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE HB2 1 3 PHE QD 2.800 . 2.800 2.378 2.287 2.550 . 0 0 "[ . 1 . 2]" 1
19 1 3 PHE HB2 1 4 LEU H 5.000 . 5.000 4.652 4.608 4.659 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE HB3 1 3 PHE QD 2.800 . 2.800 2.432 2.278 2.518 . 0 0 "[ . 1 . 2]" 1
21 1 3 PHE HB3 1 4 LEU H 5.000 . 5.000 4.160 3.913 4.221 . 0 0 "[ . 1 . 2]" 1
22 1 3 PHE QD 1 4 LEU HG 5.000 . 5.000 6.685 6.188 6.870 1.870 2 20 [*+********-*********] 1
23 1 4 LEU H 1 4 LEU QB 3.400 . 3.400 2.499 2.495 2.503 . 0 0 "[ . 1 . 2]" 1
24 1 4 LEU H 1 4 LEU HG 2.800 . 2.800 2.818 2.816 2.821 0.021 6 0 "[ . 1 . 2]" 1
25 1 4 LEU HA 1 4 LEU QB . . 2.800 2.360 2.357 2.364 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU HA 1 4 LEU MD1 3.400 . 3.400 3.430 3.427 3.433 0.033 14 0 "[ . 1 . 2]" 1
27 1 4 LEU HA 1 4 LEU HG . . 2.800 2.436 2.429 2.441 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU HA 1 5 ARG H 2.800 . 2.800 2.414 2.145 2.628 . 0 0 "[ . 1 . 2]" 1
29 1 4 LEU QB 1 4 LEU MD2 2.800 . 2.800 2.045 1.946 2.089 . 0 0 "[ . 1 . 2]" 1
30 1 5 ARG H 1 5 ARG HB3 . . 3.400 2.972 2.576 3.390 . 0 0 "[ . 1 . 2]" 1
31 1 5 ARG H 1 5 ARG HG2 5.000 . 5.000 4.661 4.446 5.000 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG HA 1 5 ARG HB2 . . 2.800 2.602 2.463 2.876 0.076 20 0 "[ . 1 . 2]" 1
33 1 5 ARG HA 1 5 ARG QD 3.400 . 3.400 3.931 3.411 4.196 0.796 7 13 "[ ***. +***** .** -*]" 1
34 1 5 ARG HA 1 5 ARG HG2 3.400 . 3.400 2.810 2.199 3.387 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG HA 1 5 ARG HG3 3.400 . 3.400 2.587 2.125 3.404 0.004 18 0 "[ . 1 . 2]" 1
36 1 5 ARG HA 1 6 HIS H 2.800 . 2.800 2.378 2.140 2.802 0.002 11 0 "[ . 1 . 2]" 1
37 1 5 ARG HB2 1 5 ARG QD 3.400 . 3.400 2.528 2.017 3.231 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG HB2 1 5 ARG HG2 2.800 . 2.800 2.959 2.708 3.014 0.214 11 0 "[ . 1 . 2]" 1
39 1 5 ARG HB2 1 5 ARG HG3 2.800 . 2.800 2.434 2.228 2.674 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG HB3 1 5 ARG QD 2.800 . 2.800 2.418 1.994 2.768 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG HB3 1 6 HIS H 5.000 . 5.000 4.284 4.027 4.444 . 0 0 "[ . 1 . 2]" 1
42 1 6 HIS H 1 6 HIS HB3 3.400 . 3.400 3.159 2.824 3.400 . 0 0 "[ . 1 . 2]" 1
43 1 6 HIS HA 1 6 HIS HB2 2.800 . 2.800 2.508 2.447 2.633 . 0 0 "[ . 1 . 2]" 1
44 1 6 HIS HA 1 6 HIS HB3 2.800 . 2.800 2.667 2.398 3.029 0.229 3 0 "[ . 1 . 2]" 1
45 1 6 HIS HA 1 6 HIS HD2 5.000 . 5.000 3.868 2.207 4.863 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 3:12:24 PM GMT (wattos1)