NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628802 |
6cxq   |
30448 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cxq
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 48
_Distance_constraint_stats_list.Viol_count 225
_Distance_constraint_stats_list.Viol_total 562.141
_Distance_constraint_stats_list.Viol_max 0.603
_Distance_constraint_stats_list.Viol_rms 0.0758
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0293
_Distance_constraint_stats_list.Viol_average_violations_only 0.1249
_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 3.080 0.160 1 0 "[ . 1 . 2]"
1 2 ARG 6.410 0.170 6 0 "[ . 1 . 2]"
1 3 PHE 4.935 0.131 8 0 "[ . 1 . 2]"
1 4 LEU 13.017 0.603 20 8 "[* *- * * ** +]"
1 5 ARG 8.410 0.157 1 0 "[ . 1 . 2]"
1 6 HIS 0.511 0.029 19 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 . 2.800 2.492 2.302 2.547 . 0 0 "[ . 1 . 2]" 1
2 1 1 HIS HA 1 1 HIS HE1 5.000 . 5.000 4.571 4.309 5.003 0.003 13 0 "[ . 1 . 2]" 1
3 1 1 HIS HA 1 2 ARG HG2 . . 3.400 3.554 3.548 3.560 0.160 1 0 "[ . 1 . 2]" 1
4 1 1 HIS QB 1 1 HIS HD2 3.400 . 3.400 2.655 2.624 2.755 . 0 0 "[ . 1 . 2]" 1
5 1 1 HIS QB 1 2 ARG HA 5.000 . 5.000 3.899 3.853 3.960 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HA 1 3 PHE H 2.800 . 2.800 2.335 2.312 2.384 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG QB 1 2 ARG QD 3.400 . 3.400 2.063 1.988 2.247 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG QB 1 3 PHE H 5.000 . 5.000 2.717 2.618 2.772 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG QB 1 4 LEU H 3.400 . 3.400 2.040 2.010 2.055 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG QB 1 4 LEU HA 3.400 . 3.400 2.920 2.915 2.926 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG HB2 1 4 LEU HA 2.800 . 2.800 2.964 2.958 2.970 0.170 6 0 "[ . 1 . 2]" 1
12 1 2 ARG QD 1 4 LEU HA 3.400 . 3.400 3.365 3.255 3.407 0.007 14 0 "[ . 1 . 2]" 1
13 1 2 ARG HD2 1 2 ARG HG2 2.800 . 2.800 2.709 2.463 2.812 0.012 9 0 "[ . 1 . 2]" 1
14 1 2 ARG HG2 1 4 LEU H 5.000 . 5.000 4.975 4.943 4.989 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE H 1 3 PHE HB3 3.400 . 3.400 3.065 2.993 3.101 . 0 0 "[ . 1 . 2]" 1
16 1 3 PHE HA 1 3 PHE HB2 2.800 . 2.800 2.772 2.734 2.792 . 0 0 "[ . 1 . 2]" 1
17 1 3 PHE HA 1 3 PHE HB3 2.800 . 2.800 2.912 2.902 2.931 0.131 8 0 "[ . 1 . 2]" 1
18 1 3 PHE HA 1 3 PHE QD 2.800 . 2.800 1.818 1.798 1.856 0.002 16 0 "[ . 1 . 2]" 1
19 1 3 PHE HA 1 4 LEU H 2.800 . 2.800 2.868 2.858 2.874 0.074 3 0 "[ . 1 . 2]" 1
20 1 3 PHE HA 1 4 LEU HA 5.000 . 5.000 4.854 4.838 4.863 . 0 0 "[ . 1 . 2]" 1
21 1 3 PHE HB2 1 3 PHE HD1 2.800 . 2.800 2.487 2.476 2.505 . 0 0 "[ . 1 . 2]" 1
22 1 3 PHE HB2 1 3 PHE QD 2.800 . 2.800 2.445 2.435 2.460 . 0 0 "[ . 1 . 2]" 1
23 1 3 PHE HB2 1 4 LEU H 5.000 . 5.000 4.295 4.276 4.330 . 0 0 "[ . 1 . 2]" 1
24 1 3 PHE HB3 1 3 PHE HD1 2.800 . 2.800 2.867 2.858 2.873 0.073 20 0 "[ . 1 . 2]" 1
25 1 3 PHE HB3 1 3 PHE QD 3.400 . 3.400 2.701 2.697 2.704 . 0 0 "[ . 1 . 2]" 1
26 1 3 PHE HB3 1 4 LEU H 5.000 . 5.000 4.095 4.070 4.117 . 0 0 "[ . 1 . 2]" 1
27 1 3 PHE HD2 1 4 LEU HB2 5.000 . 5.000 4.340 4.066 4.670 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU H 1 4 LEU HG 2.800 . 2.800 3.216 2.992 3.403 0.603 20 8 "[* *- * * ** +]" 1
29 1 4 LEU H 1 5 ARG QD 5.000 . 5.000 4.868 4.555 5.006 0.006 12 0 "[ . 1 . 2]" 1
30 1 4 LEU HA 1 4 LEU MD1 . . 3.400 3.217 3.124 3.336 . 0 0 "[ . 1 . 2]" 1
31 1 4 LEU HA 1 4 LEU HG 2.800 . 2.800 2.312 2.189 2.582 . 0 0 "[ . 1 . 2]" 1
32 1 4 LEU HA 1 5 ARG H 2.800 . 2.800 2.626 2.594 2.660 . 0 0 "[ . 1 . 2]" 1
33 1 4 LEU QB 1 4 LEU MD1 2.800 . 2.800 2.086 1.966 2.178 . 0 0 "[ . 1 . 2]" 1
34 1 4 LEU QB 1 4 LEU MD2 2.800 . 2.800 2.003 1.935 2.097 . 0 0 "[ . 1 . 2]" 1
35 1 4 LEU QB 1 5 ARG HA 5.000 . 5.000 4.057 3.978 4.104 . 0 0 "[ . 1 . 2]" 1
36 1 4 LEU QB 1 6 HIS HB3 3.400 . 3.400 3.309 3.185 3.411 0.011 2 0 "[ . 1 . 2]" 1
37 1 5 ARG HA 1 5 ARG QD 3.400 . 3.400 3.511 3.500 3.521 0.121 15 0 "[ . 1 . 2]" 1
38 1 5 ARG HA 1 6 HIS H 3.400 . 3.400 3.190 3.025 3.400 0.000 6 0 "[ . 1 . 2]" 1
39 1 5 ARG HA 1 6 HIS HA 5.000 . 5.000 4.883 4.837 4.943 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG HB2 1 5 ARG HD2 3.400 . 3.400 3.546 3.535 3.557 0.157 1 0 "[ . 1 . 2]" 1
41 1 5 ARG HB2 1 5 ARG QD 3.400 . 3.400 3.155 3.152 3.158 . 0 0 "[ . 1 . 2]" 1
42 1 5 ARG HB2 1 5 ARG HG2 2.800 . 2.800 2.640 2.633 2.648 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG HB3 1 5 ARG QD 3.400 . 3.400 2.151 2.143 2.159 . 0 0 "[ . 1 . 2]" 1
44 1 5 ARG HB3 1 5 ARG HD3 2.800 . 2.800 2.322 2.298 2.349 . 0 0 "[ . 1 . 2]" 1
45 1 5 ARG HB3 1 5 ARG HE 5.000 . 5.000 4.345 4.332 4.357 . 0 0 "[ . 1 . 2]" 1
46 1 5 ARG HD2 1 5 ARG HG2 2.800 . 2.800 2.939 2.934 2.943 0.143 10 0 "[ . 1 . 2]" 1
47 1 5 ARG HE 1 6 HIS HA 5.000 . 5.000 5.024 5.020 5.029 0.029 19 0 "[ . 1 . 2]" 1
48 1 6 HIS HA 1 6 HIS HB3 2.800 . 2.800 2.459 2.401 2.495 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 9:02:14 PM GMT (wattos1)