NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630948 |
6aza   |
30342 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6aza
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 60
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 18.295
_Distance_constraint_stats_list.Viol_max 0.046
_Distance_constraint_stats_list.Viol_rms 0.0056
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0235
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 0.001 0.001 20 0 "[ . 1 . 2]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PRO 0.913 0.046 5 0 "[ . 1 . 2]"
1 13 LYS 0.913 0.046 5 0 "[ . 1 . 2]"
1 14 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 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 10 CYS HB2 1 11 ARG H . . 5.500 4.359 3.780 4.559 . 0 0 "[ . 1 . 2]" 1
2 1 4 THR HB 1 5 CYS H . . 5.500 3.600 2.580 4.137 . 0 0 "[ . 1 . 2]" 1
3 1 11 ARG H 1 11 ARG QD . . 5.500 4.653 3.169 5.316 . 0 0 "[ . 1 . 2]" 1
4 1 10 CYS HB3 1 11 ARG H . . 5.500 3.898 2.633 4.367 . 0 0 "[ . 1 . 2]" 1
5 1 4 THR MG 1 5 CYS H . . 5.500 3.106 1.928 3.927 . 0 0 "[ . 1 . 2]" 1
6 1 4 THR H 1 5 CYS H . . 5.500 4.522 4.214 4.647 . 0 0 "[ . 1 . 2]" 1
7 1 7 LYS H 1 8 GLY H . . 5.500 4.244 2.768 4.461 . 0 0 "[ . 1 . 2]" 1
8 1 8 GLY H 1 9 ARG H . . 5.500 2.799 2.678 2.868 . 0 0 "[ . 1 . 2]" 1
9 1 6 SER H 1 9 ARG H . . 5.500 4.295 3.879 4.738 . 0 0 "[ . 1 . 2]" 1
10 1 9 ARG H 1 10 CYS H . . 5.500 4.332 4.223 4.535 . 0 0 "[ . 1 . 2]" 1
11 1 7 LYS HB3 1 8 GLY H . . 5.500 3.978 3.577 4.438 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS HB2 1 4 THR H . . 5.500 4.081 3.180 4.513 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS HB3 1 4 THR H . . 5.500 3.336 2.413 4.151 . 0 0 "[ . 1 . 2]" 1
14 1 7 LYS HB2 1 8 GLY H . . 5.500 4.427 3.535 4.640 . 0 0 "[ . 1 . 2]" 1
15 1 3 LYS H 1 3 LYS HG3 . . 5.500 3.719 2.068 4.605 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS H 1 3 LYS HG2 . . 5.500 3.984 2.079 4.875 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS H 1 3 LYS QE . . 5.500 4.696 3.224 5.485 . 0 0 "[ . 1 . 2]" 1
18 1 14 PRO HD3 1 15 ASN H . . 5.500 3.838 3.835 3.845 . 0 0 "[ . 1 . 2]" 1
19 1 13 LYS H 1 13 LYS QD . . 5.500 3.904 2.402 4.695 . 0 0 "[ . 1 . 2]" 1
20 1 13 LYS H 1 13 LYS QE . . 5.500 4.558 2.615 5.481 . 0 0 "[ . 1 . 2]" 1
21 1 14 PRO HD2 1 15 ASN H . . 5.500 2.655 2.647 2.681 . 0 0 "[ . 1 . 2]" 1
22 1 16 CYS HB2 1 17 GLY H . . 5.500 4.231 3.172 4.663 . 0 0 "[ . 1 . 2]" 1
23 1 16 CYS HB3 1 17 GLY H . . 5.500 3.777 2.069 4.513 . 0 0 "[ . 1 . 2]" 1
24 1 13 LYS QG 1 15 ASN H . . 5.500 4.346 3.641 4.839 . 0 0 "[ . 1 . 2]" 1
25 1 12 PRO HG3 1 13 LYS H . . 5.500 5.474 5.136 5.519 0.019 20 0 "[ . 1 . 2]" 1
26 1 12 PRO HG2 1 13 LYS H . . 5.500 4.801 4.472 4.841 . 0 0 "[ . 1 . 2]" 1
27 1 9 ARG H 1 9 ARG HG2 . . 5.500 4.354 3.921 4.421 . 0 0 "[ . 1 . 2]" 1
28 1 9 ARG H 1 9 ARG HG3 . . 5.500 3.211 2.599 3.291 . 0 0 "[ . 1 . 2]" 1
29 1 13 LYS H 1 14 PRO HD2 . . 5.500 4.761 4.744 4.766 . 0 0 "[ . 1 . 2]" 1
30 1 13 LYS H 1 14 PRO HD3 . . 5.500 5.080 5.038 5.085 . 0 0 "[ . 1 . 2]" 1
31 1 7 LYS HA 1 9 ARG H . . 5.500 3.861 3.703 4.327 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS HB3 1 6 SER H . . 5.500 3.304 2.267 4.048 . 0 0 "[ . 1 . 2]" 1
33 1 5 CYS HB2 1 6 SER H . . 5.500 3.429 2.183 4.473 . 0 0 "[ . 1 . 2]" 1
34 1 11 ARG QG 1 12 PRO HD3 . . 5.500 3.322 3.022 4.285 . 0 0 "[ . 1 . 2]" 1
35 1 13 LYS QD 1 14 PRO HD2 . . 5.500 3.239 1.983 4.433 . 0 0 "[ . 1 . 2]" 1
36 1 11 ARG QG 1 12 PRO HD2 . . 5.500 2.537 2.073 3.409 . 0 0 "[ . 1 . 2]" 1
37 1 13 LYS QD 1 14 PRO HD3 . . 5.500 4.333 2.539 5.395 . 0 0 "[ . 1 . 2]" 1
38 1 5 CYS HB2 1 10 CYS HA . . 5.500 3.332 2.002 4.827 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS HB3 1 10 CYS HA . . 5.500 2.911 1.992 5.421 . 0 0 "[ . 1 . 2]" 1
40 1 11 ARG HA 1 12 PRO HG3 . . 5.500 4.541 4.525 4.543 . 0 0 "[ . 1 . 2]" 1
41 1 11 ARG HA 1 12 PRO HG2 . . 5.500 4.602 4.583 4.604 . 0 0 "[ . 1 . 2]" 1
42 1 13 LYS QG 1 14 PRO HD2 . . 5.500 2.772 1.966 3.993 . 0 0 "[ . 1 . 2]" 1
43 1 13 LYS QG 1 14 PRO HD3 . . 5.500 3.622 3.101 4.853 . 0 0 "[ . 1 . 2]" 1
44 1 9 ARG HA 1 9 ARG HG2 . . 2.700 2.662 2.622 2.700 . 0 0 "[ . 1 . 2]" 1
45 1 9 ARG HA 1 9 ARG HG3 . . 2.700 2.661 2.612 2.701 0.001 20 0 "[ . 1 . 2]" 1
46 1 1 ARG QB 1 1 ARG QD . . 2.400 2.172 2.042 2.384 . 0 0 "[ . 1 . 2]" 1
47 1 3 LYS QG 1 4 THR H . . 5.340 3.273 1.948 4.425 . 0 0 "[ . 1 . 2]" 1
48 1 6 SER H 1 9 ARG QB . . 5.340 3.755 3.297 4.049 . 0 0 "[ . 1 . 2]" 1
49 1 7 LYS QB 1 8 GLY QA . . 5.180 3.992 3.808 4.360 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS QG 1 8 GLY H . . 5.340 4.160 2.942 4.857 . 0 0 "[ . 1 . 2]" 1
51 1 9 ARG HA 1 9 ARG QB . . 2.520 2.444 2.429 2.454 . 0 0 "[ . 1 . 2]" 1
52 1 9 ARG QB 1 9 ARG QD . . 2.390 2.143 2.026 2.356 . 0 0 "[ . 1 . 2]" 1
53 1 9 ARG QD 1 9 ARG QG . . 2.310 2.055 2.005 2.090 . 0 0 "[ . 1 . 2]" 1
54 1 11 ARG QB 1 11 ARG QD . . 2.390 2.187 2.005 2.381 . 0 0 "[ . 1 . 2]" 1
55 1 11 ARG QB 1 12 PRO QD . . 4.530 2.003 1.961 2.151 . 0 0 "[ . 1 . 2]" 1
56 1 12 PRO QD 1 13 LYS H . . 4.960 5.002 4.963 5.006 0.046 5 0 "[ . 1 . 2]" 1
57 1 13 LYS H 1 16 CYS QB . . 5.340 3.526 2.556 5.244 . 0 0 "[ . 1 . 2]" 1
58 1 13 LYS QB 1 14 PRO QD . . 4.760 2.084 1.937 2.358 . 0 0 "[ . 1 . 2]" 1
59 1 13 LYS QB 1 15 ASN H . . 5.340 2.573 2.484 2.731 . 0 0 "[ . 1 . 2]" 1
60 1 14 PRO QG 1 15 ASN H . . 5.030 2.234 2.087 2.313 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 114
_Distance_constraint_stats_list.Viol_total 136.658
_Distance_constraint_stats_list.Viol_max 0.139
_Distance_constraint_stats_list.Viol_rms 0.0374
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0569
_Distance_constraint_stats_list.Viol_average_violations_only 0.0599
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 CYS 3.317 0.101 20 0 "[ . 1 . 2]"
1 5 CYS 3.516 0.139 18 0 "[ . 1 . 2]"
1 10 CYS 3.516 0.139 18 0 "[ . 1 . 2]"
1 16 CYS 3.317 0.101 20 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 5 CYS SG 1 10 CYS SG . . 2.000 2.029 1.998 2.098 0.098 9 0 "[ . 1 . 2]" 2
2 1 5 CYS SG 1 10 CYS CB . . 3.000 3.079 3.006 3.139 0.139 18 0 "[ . 1 . 2]" 2
3 1 5 CYS CB 1 10 CYS SG . . 3.000 3.068 3.006 3.103 0.103 20 0 "[ . 1 . 2]" 2
4 1 2 CYS SG 1 16 CYS SG . . 2.000 2.042 1.999 2.096 0.096 14 0 "[ . 1 . 2]" 2
5 1 2 CYS CB 1 16 CYS SG . . 3.000 3.063 3.012 3.101 0.101 20 0 "[ . 1 . 2]" 2
6 1 2 CYS SG 1 16 CYS CB . . 3.000 3.061 2.998 3.101 0.101 20 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 8:30:45 AM GMT (wattos1)