NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599548 |
2mza   |
25478 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mza
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 62
_Distance_constraint_stats_list.Viol_count 151
_Distance_constraint_stats_list.Viol_total 111.134
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0153
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0368
_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 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 5 0 "[ . 1 . 2]"
1 5 LEU 2.383 0.062 15 0 "[ . 1 . 2]"
1 6 ARG 1.764 0.089 9 0 "[ . 1 . 2]"
1 7 HIS 2.389 0.045 8 0 "[ . 1 . 2]"
1 8 ALA 2.117 0.089 9 0 "[ . 1 . 2]"
1 9 PHE 2.100 0.062 15 0 "[ . 1 . 2]"
1 10 ARG 0.003 0.001 12 0 "[ . 1 . 2]"
1 12 MET 0.001 0.001 6 0 "[ . 1 . 2]"
1 13 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PRO 0.176 0.010 2 0 "[ . 1 . 2]"
1 15 SER 0.001 0.001 19 0 "[ . 1 . 2]"
1 16 SER 0.003 0.001 19 0 "[ . 1 . 2]"
1 17 GLU 0.001 0.000 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 ARG HA 1 2 SER H . . 3.500 2.433 2.141 2.688 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG QB 1 3 LYS H . . 4.500 3.238 2.238 4.475 . 0 0 "[ . 1 . 2]" 1
3 1 2 SER H 1 3 LYS H . . 2.800 2.354 2.262 2.491 . 0 0 "[ . 1 . 2]" 1
4 1 2 SER HA 1 3 LYS H . . 3.500 3.479 3.466 3.498 . 0 0 "[ . 1 . 2]" 1
5 1 2 SER QB 1 3 LYS H . . 4.000 3.096 2.837 3.531 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 4 ASP H . . 2.800 2.455 2.299 2.520 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS HA 1 4 ASP H . . 3.500 3.478 3.465 3.495 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS HA 1 6 ARG QB . . 4.500 2.834 2.540 3.136 . 0 0 "[ . 1 . 2]" 1
9 1 4 ASP HA 1 6 ARG H . . 5.000 4.092 4.053 4.129 . 0 0 "[ . 1 . 2]" 1
10 1 4 ASP H 1 5 LEU H . . 2.800 2.449 2.292 2.527 . 0 0 "[ . 1 . 2]" 1
11 1 4 ASP HA 1 5 LEU H . . 3.500 3.485 3.467 3.500 . 5 0 "[ . 1 . 2]" 1
12 1 4 ASP HB2 1 5 LEU H . . 3.500 3.298 3.026 3.461 . 0 0 "[ . 1 . 2]" 1
13 1 4 ASP HB3 1 5 LEU H . . 3.500 3.267 3.055 3.492 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASP HA 1 7 HIS QB . . 4.500 3.638 3.536 4.026 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU H 1 6 ARG H . . 2.800 2.454 2.454 2.455 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU H 1 7 HIS H . . 4.200 4.217 4.217 4.219 0.019 19 0 "[ . 1 . 2]" 1
17 1 5 LEU HA 1 7 HIS H . . 3.800 3.841 3.840 3.841 0.041 13 0 "[ . 1 . 2]" 1
18 1 5 LEU HA 1 6 ARG H . . 3.500 3.473 3.472 3.474 . 0 0 "[ . 1 . 2]" 1
19 1 5 LEU QB 1 6 ARG H . . 3.500 2.898 2.834 2.937 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU HA 1 8 ALA H . . 4.500 3.187 3.186 3.188 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU HA 1 9 PHE H . . 5.000 5.061 5.061 5.062 0.062 15 0 "[ . 1 . 2]" 1
22 1 5 LEU HA 1 8 ALA MB . . 4.500 2.528 2.441 2.709 . 0 0 "[ . 1 . 2]" 1
23 1 6 ARG N 1 7 HIS H . . 2.800 2.351 2.351 2.352 . 0 0 "[ . 1 . 2]" 1
24 1 6 ARG H 1 7 HIS H . . 2.800 2.711 2.710 2.711 . 0 0 "[ . 1 . 2]" 1
25 1 6 ARG HA 1 7 HIS H . . 3.500 3.495 3.494 3.496 . 0 0 "[ . 1 . 2]" 1
26 1 6 ARG HA 1 9 PHE H . . 4.200 3.614 3.613 3.614 . 0 0 "[ . 1 . 2]" 1
27 1 6 ARG HA 1 8 ALA H . . 3.800 3.888 3.887 3.889 0.089 9 0 "[ . 1 . 2]" 1
28 1 6 ARG H 1 8 ALA H . . 4.200 4.022 4.021 4.023 . 0 0 "[ . 1 . 2]" 1
29 1 6 ARG QB 1 7 HIS H . . 3.500 2.815 2.762 2.880 . 0 0 "[ . 1 . 2]" 1
30 1 7 HIS H 1 8 ALA H . . 2.800 2.454 2.453 2.454 . 0 0 "[ . 1 . 2]" 1
31 1 6 ARG HA 1 9 PHE QB . . 4.500 3.218 3.119 3.479 . 0 0 "[ . 1 . 2]" 1
32 1 7 HIS HA 1 8 ALA H . . 3.400 3.418 3.417 3.418 0.018 11 0 "[ . 1 . 2]" 1
33 1 7 HIS HA 1 9 PHE H . . 3.800 3.844 3.843 3.845 0.045 8 0 "[ . 1 . 2]" 1
34 1 7 HIS QB 1 8 ALA H . . 3.800 3.080 3.041 3.110 . 0 0 "[ . 1 . 2]" 1
35 1 7 HIS HA 1 10 ARG H . . 4.200 3.729 3.679 3.784 . 0 0 "[ . 1 . 2]" 1
36 1 7 HIS HA 1 10 ARG QB . . 4.500 3.610 3.364 4.127 . 0 0 "[ . 1 . 2]" 1
37 1 7 HIS H 1 9 PHE H . . 4.200 4.118 4.118 4.119 . 0 0 "[ . 1 . 2]" 1
38 1 8 ALA H 1 9 PHE H . . 2.800 2.451 2.450 2.452 . 0 0 "[ . 1 . 2]" 1
39 1 8 ALA HA 1 9 PHE H . . 3.500 3.448 3.447 3.448 . 0 0 "[ . 1 . 2]" 1
40 1 8 ALA HA 1 10 ARG H . . 3.800 3.774 3.729 3.800 . 0 0 "[ . 1 . 2]" 1
41 1 8 ALA H 1 10 ARG H . . 4.200 4.186 4.162 4.201 0.001 12 0 "[ . 1 . 2]" 1
42 1 8 ALA MB 1 9 PHE H . . 3.500 2.958 2.908 3.001 . 0 0 "[ . 1 . 2]" 1
43 1 9 PHE H 1 10 ARG H . . 2.800 2.607 2.579 2.631 . 0 0 "[ . 1 . 2]" 1
44 1 9 PHE HA 1 10 ARG H . . 3.500 3.466 3.463 3.472 . 0 0 "[ . 1 . 2]" 1
45 1 9 PHE HB2 1 10 ARG H . . 4.000 3.445 3.064 3.935 . 0 0 "[ . 1 . 2]" 1
46 1 9 PHE HB3 1 10 ARG H . . 4.000 3.281 2.946 3.664 . 0 0 "[ . 1 . 2]" 1
47 1 9 PHE HA 1 12 MET H . . 4.200 3.603 3.407 3.721 . 0 0 "[ . 1 . 2]" 1
48 1 10 ARG H 1 12 MET H . . 4.200 4.177 4.131 4.201 0.001 6 0 "[ . 1 . 2]" 1
49 1 10 ARG HA 1 12 MET H . . 4.200 4.085 3.994 4.156 . 0 0 "[ . 1 . 2]" 1
50 1 10 ARG HA 1 13 PHE H . . 4.500 3.131 3.048 3.237 . 0 0 "[ . 1 . 2]" 1
51 1 12 MET H 1 13 PHE H . . 2.800 2.519 2.494 2.576 . 0 0 "[ . 1 . 2]" 1
52 1 12 MET HA 1 13 PHE H . . 3.500 3.462 3.460 3.464 . 0 0 "[ . 1 . 2]" 1
53 1 12 MET QB 1 13 PHE H . . 3.500 2.942 2.890 2.994 . 0 0 "[ . 1 . 2]" 1
54 1 13 PHE HA 1 15 SER H . . 4.200 4.059 4.051 4.066 . 0 0 "[ . 1 . 2]" 1
55 1 13 PHE H 1 14 PRO QD . . 4.500 4.357 4.355 4.366 . 0 0 "[ . 1 . 2]" 1
56 1 14 PRO HA 1 15 SER H . . 3.500 3.443 3.437 3.447 . 0 0 "[ . 1 . 2]" 1
57 1 14 PRO QB 1 15 SER H . . 4.000 3.471 3.463 3.485 . 0 0 "[ . 1 . 2]" 1
58 1 14 PRO CG 1 14 PRO N . . 2.330 2.339 2.336 2.340 0.010 2 0 "[ . 1 . 2]" 1
59 1 15 SER H 1 16 SER H . . 2.800 2.522 2.521 2.536 . 0 0 "[ . 1 . 2]" 1
60 1 15 SER HA 1 16 SER H . . 3.500 3.466 3.464 3.501 0.001 19 0 "[ . 1 . 2]" 1
61 1 16 SER HA 1 17 GLU H . . 3.500 3.491 3.465 3.500 0.000 3 0 "[ . 1 . 2]" 1
62 1 16 SER H 1 17 GLU H . . 2.800 2.435 2.253 2.535 . 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 8
_Distance_constraint_stats_list.Viol_count 160
_Distance_constraint_stats_list.Viol_total 1580.821
_Distance_constraint_stats_list.Viol_max 0.810
_Distance_constraint_stats_list.Viol_rms 0.2875
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4940
_Distance_constraint_stats_list.Viol_average_violations_only 0.4940
_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 5 LEU 3.343 0.124 9 0 "[ . 1 . 2]"
1 6 ARG 28.575 0.739 17 20 [**********-*****+***]
1 7 HIS 31.211 0.810 17 20 [****-***********+***]
1 8 ALA 3.343 0.124 9 0 "[ . 1 . 2]"
1 9 PHE 28.575 0.739 17 20 [**********-*****+***]
1 10 ARG 47.123 0.810 17 20 [****************+-**]
1 13 PHE 15.912 0.616 6 10 "[ ***.+ **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 5 LEU O 1 8 ALA H . . 1.800 1.923 1.922 1.924 0.124 9 0 "[ . 1 . 2]" 2
2 1 5 LEU O 1 8 ALA N . . 2.700 2.744 2.743 2.745 0.045 13 0 "[ . 1 . 2]" 2
3 1 6 ARG O 1 9 PHE H . . 1.800 2.538 2.537 2.539 0.739 17 20 [****************+-**] 2
4 1 6 ARG O 1 9 PHE N . . 2.700 3.391 3.390 3.392 0.692 4 20 [***+******-*********] 2
5 1 7 HIS O 1 10 ARG H . . 1.800 2.597 2.589 2.610 0.810 17 20 [*-**************+***] 2
6 1 7 HIS O 1 10 ARG N . . 2.700 3.464 3.451 3.473 0.773 17 20 [****-***********+***] 2
7 1 10 ARG O 1 13 PHE H . . 1.800 2.290 2.045 2.416 0.616 6 10 "[ ***.+ **1 * . *- *]" 2
8 1 10 ARG O 1 13 PHE N . . 2.700 3.006 2.814 3.148 0.448 6 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 7:27:46 AM GMT (wattos1)