NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606947 |
2ndm   |
26065 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ndm
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 88
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 20.605
_Distance_constraint_stats_list.Viol_max 0.175
_Distance_constraint_stats_list.Viol_rms 0.0083
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0332
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ARG 0.187 0.029 20 0 "[ . 1 . 2]"
1 3 PRO 0.014 0.010 9 0 "[ . 1 . 2]"
1 4 CYS 0.005 0.002 7 0 "[ . 1 . 2]"
1 5 TYR 0.024 0.010 9 0 "[ . 1 . 2]"
1 6 THR 0.014 0.009 17 0 "[ . 1 . 2]"
1 7 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLN 0.000 0.000 1 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 1 0 "[ . 1 . 2]"
1 10 CYS 0.761 0.175 20 0 "[ . 1 . 2]"
1 11 PHE 0.761 0.175 20 0 "[ . 1 . 2]"
1 12 PRO 0.053 0.025 5 0 "[ . 1 . 2]"
1 13 ASP 0.221 0.029 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 2 ARG H 1 2 ARG HG3 . . 3.880 3.223 2.172 3.878 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 2 ARG HG2 . . 3.880 3.552 2.861 3.889 0.009 4 0 "[ . 1 . 2]" 1
3 1 3 PRO HA 1 4 CYS H . . 3.160 2.216 2.150 2.350 . 0 0 "[ . 1 . 2]" 1
4 1 4 CYS H 1 4 CYS HB3 . . 4.050 2.985 2.569 3.249 . 0 0 "[ . 1 . 2]" 1
5 1 4 CYS H 1 4 CYS HB2 . . 4.050 3.270 2.607 3.795 . 0 0 "[ . 1 . 2]" 1
6 1 4 CYS HA 1 5 TYR H . . 3.150 2.229 2.159 2.322 . 0 0 "[ . 1 . 2]" 1
7 1 4 CYS HB2 1 5 TYR H . . 4.840 3.911 2.632 4.652 . 0 0 "[ . 1 . 2]" 1
8 1 4 CYS HB3 1 5 TYR H . . 4.840 4.230 3.777 4.497 . 0 0 "[ . 1 . 2]" 1
9 1 5 TYR HA 1 5 TYR QD . . 3.630 2.567 2.125 3.134 . 0 0 "[ . 1 . 2]" 1
10 1 6 THR H 1 6 THR MG . . 4.160 3.323 2.878 3.676 . 0 0 "[ . 1 . 2]" 1
11 1 6 THR HA 1 7 LEU H . . 3.320 2.465 2.246 2.637 . 0 0 "[ . 1 . 2]" 1
12 1 6 THR HB 1 7 LEU H . . 3.820 2.320 1.945 2.920 . 0 0 "[ . 1 . 2]" 1
13 1 7 LEU H 1 7 LEU HB3 . . 3.800 3.152 2.371 3.551 . 0 0 "[ . 1 . 2]" 1
14 1 7 LEU H 1 7 LEU HB2 . . 3.800 2.411 2.126 3.613 . 0 0 "[ . 1 . 2]" 1
15 1 7 LEU H 1 7 LEU MD2 . . 5.380 3.704 1.915 4.287 . 0 0 "[ . 1 . 2]" 1
16 1 7 LEU H 1 7 LEU MD1 . . 5.380 3.327 1.934 4.228 . 0 0 "[ . 1 . 2]" 1
17 1 8 GLN H 1 8 GLN QG . . 4.280 2.793 2.141 3.633 . 0 0 "[ . 1 . 2]" 1
18 1 7 LEU HB3 1 8 GLN H . . 4.700 3.348 2.694 4.099 . 0 0 "[ . 1 . 2]" 1
19 1 7 LEU HB2 1 8 GLN H . . 4.700 3.317 2.842 4.189 . 0 0 "[ . 1 . 2]" 1
20 1 6 THR MG 1 7 LEU H . . 4.800 3.422 3.110 3.934 . 0 0 "[ . 1 . 2]" 1
21 1 6 THR MG 1 8 GLN H . . 5.290 4.170 3.620 4.341 . 0 0 "[ . 1 . 2]" 1
22 1 9 SER H 1 9 SER QB . . 3.770 3.080 2.901 3.455 . 0 0 "[ . 1 . 2]" 1
23 1 8 GLN QG 1 9 SER H . . 5.030 4.488 4.123 4.807 . 0 0 "[ . 1 . 2]" 1
24 1 8 GLN HB3 1 9 SER H . . 4.440 4.116 3.726 4.440 0.000 1 0 "[ . 1 . 2]" 1
25 1 8 GLN HB2 1 9 SER H . . 4.440 3.536 3.002 3.980 . 0 0 "[ . 1 . 2]" 1
26 1 6 THR MG 1 9 SER H . . 5.500 4.684 4.215 5.316 . 0 0 "[ . 1 . 2]" 1
27 1 7 LEU H 1 8 GLN QG . . 5.500 4.653 4.149 5.382 . 0 0 "[ . 1 . 2]" 1
28 1 9 SER HA 1 10 CYS H . . 3.460 2.458 2.162 2.737 . 0 0 "[ . 1 . 2]" 1
29 1 10 CYS H 1 10 CYS HB2 . . 4.200 3.341 2.428 3.623 . 0 0 "[ . 1 . 2]" 1
30 1 10 CYS H 1 10 CYS HB3 . . 4.200 2.534 2.334 2.775 . 0 0 "[ . 1 . 2]" 1
31 1 9 SER QB 1 10 CYS H . . 4.630 3.908 3.554 4.033 . 0 0 "[ . 1 . 2]" 1
32 1 10 CYS HA 1 11 PHE H . . 3.030 2.261 2.194 2.295 . 0 0 "[ . 1 . 2]" 1
33 1 11 PHE H 1 11 PHE HB2 . . 3.770 2.272 2.191 2.358 . 0 0 "[ . 1 . 2]" 1
34 1 11 PHE H 1 11 PHE HB3 . . 3.770 3.546 3.498 3.595 . 0 0 "[ . 1 . 2]" 1
35 1 2 ARG HA 1 3 PRO HD2 . . 3.750 2.468 2.397 2.495 . 0 0 "[ . 1 . 2]" 1
36 1 2 ARG HA 1 3 PRO HD3 . . 3.750 2.328 2.297 2.340 . 0 0 "[ . 1 . 2]" 1
37 1 2 ARG QB 1 3 PRO HA . . 4.980 4.496 4.479 4.551 . 0 0 "[ . 1 . 2]" 1
38 1 11 PHE HA 1 12 PRO HD2 . . 3.500 2.433 2.422 2.443 . 0 0 "[ . 1 . 2]" 1
39 1 11 PHE HA 1 12 PRO HD3 . . 3.500 2.311 2.306 2.315 . 0 0 "[ . 1 . 2]" 1
40 1 11 PHE HA 1 12 PRO HG3 . . 5.200 4.491 4.484 4.497 . 0 0 "[ . 1 . 2]" 1
41 1 11 PHE HA 1 12 PRO HG2 . . 5.200 4.539 4.530 4.547 . 0 0 "[ . 1 . 2]" 1
42 1 12 PRO HA 1 13 ASP H . . 3.460 2.238 2.190 2.374 . 0 0 "[ . 1 . 2]" 1
43 1 13 ASP H 1 13 ASP HB2 . . 4.120 3.104 2.577 3.862 . 0 0 "[ . 1 . 2]" 1
44 1 13 ASP H 1 13 ASP HB3 . . 4.120 3.428 2.674 3.907 . 0 0 "[ . 1 . 2]" 1
45 1 12 PRO HG2 1 13 ASP H . . 5.500 4.745 4.472 4.848 . 0 0 "[ . 1 . 2]" 1
46 1 12 PRO HG3 1 13 ASP H . . 5.500 5.415 5.137 5.525 0.025 5 0 "[ . 1 . 2]" 1
47 1 2 ARG H 1 13 ASP H . . 3.620 3.524 3.186 3.649 0.029 20 0 "[ . 1 . 2]" 1
48 1 5 TYR H 1 5 TYR QD . . 4.410 3.022 2.070 3.505 . 0 0 "[ . 1 . 2]" 1
49 1 5 TYR H 1 5 TYR QE . . 4.940 4.667 3.991 4.939 . 0 0 "[ . 1 . 2]" 1
50 1 5 TYR H 1 6 THR H . . 5.230 4.259 4.113 4.432 . 0 0 "[ . 1 . 2]" 1
51 1 11 PHE H 1 11 PHE QD . . 4.840 2.550 1.984 3.436 . 0 0 "[ . 1 . 2]" 1
52 1 10 CYS H 1 11 PHE H . . 5.390 4.598 4.476 4.639 . 0 0 "[ . 1 . 2]" 1
53 1 7 LEU H 1 8 GLN H . . 4.000 2.578 2.314 2.744 . 0 0 "[ . 1 . 2]" 1
54 1 4 CYS H 1 5 TYR H . . 4.950 4.126 3.914 4.489 . 0 0 "[ . 1 . 2]" 1
55 1 9 SER H 1 10 CYS H . . 4.730 3.092 2.653 3.595 . 0 0 "[ . 1 . 2]" 1
56 1 6 THR H 1 7 LEU H . . 4.750 4.369 4.271 4.408 . 0 0 "[ . 1 . 2]" 1
57 1 5 TYR H 1 6 THR MG . . 5.500 3.797 3.227 4.637 . 0 0 "[ . 1 . 2]" 1
58 1 6 THR HA 1 6 THR HB . . 2.820 2.553 2.381 2.674 . 0 0 "[ . 1 . 2]" 1
59 1 5 TYR QD 1 6 THR MG . . 5.500 5.387 5.083 5.509 0.009 17 0 "[ . 1 . 2]" 1
60 1 6 THR HA 1 6 THR MG . . 3.640 2.214 1.993 2.430 . 0 0 "[ . 1 . 2]" 1
61 1 11 PHE HA 1 11 PHE QD . . 3.920 2.793 2.090 3.088 . 0 0 "[ . 1 . 2]" 1
62 1 11 PHE HA 1 11 PHE QE . . 4.820 4.465 4.231 4.588 . 0 0 "[ . 1 . 2]" 1
63 1 1 GLY QA 1 13 ASP H . . 4.660 4.270 4.021 4.396 . 0 0 "[ . 1 . 2]" 1
64 1 2 ARG H 1 2 ARG QG . . 3.320 2.873 2.110 3.124 . 0 0 "[ . 1 . 2]" 1
65 1 2 ARG H 1 2 ARG QD . . 4.910 4.275 1.989 4.775 . 0 0 "[ . 1 . 2]" 1
66 1 2 ARG HA 1 3 PRO QD . . 3.100 2.130 2.087 2.146 . 0 0 "[ . 1 . 2]" 1
67 1 2 ARG QB 1 3 PRO QD . . 3.930 1.976 1.938 2.027 . 0 0 "[ . 1 . 2]" 1
68 1 3 PRO QB 1 5 TYR QD . . 5.340 3.746 2.240 5.299 . 0 0 "[ . 1 . 2]" 1
69 1 3 PRO QG 1 4 CYS H . . 4.700 4.522 4.253 4.702 0.002 7 0 "[ . 1 . 2]" 1
70 1 3 PRO QG 1 5 TYR QD . . 5.350 4.549 3.670 5.360 0.010 9 0 "[ . 1 . 2]" 1
71 1 4 CYS QB 1 5 TYR H . . 4.210 3.527 2.589 4.007 . 0 0 "[ . 1 . 2]" 1
72 1 5 TYR H 1 5 TYR QB . . 3.480 2.582 2.334 2.693 . 0 0 "[ . 1 . 2]" 1
73 1 5 TYR QB 1 6 THR H . . 4.310 3.442 3.156 3.559 . 0 0 "[ . 1 . 2]" 1
74 1 7 LEU H 1 7 LEU QD . . 4.570 2.797 1.911 3.724 . 0 0 "[ . 1 . 2]" 1
75 1 7 LEU H 1 8 GLN QB . . 5.340 4.547 4.135 4.828 . 0 0 "[ . 1 . 2]" 1
76 1 7 LEU HA 1 7 LEU QD . . 3.550 2.579 1.912 3.380 . 0 0 "[ . 1 . 2]" 1
77 1 7 LEU QB 1 8 GLN H . . 4.110 2.862 2.646 3.588 . 0 0 "[ . 1 . 2]" 1
78 1 7 LEU QB 1 9 SER H . . 5.210 4.486 4.359 4.859 . 0 0 "[ . 1 . 2]" 1
79 1 7 LEU QD 1 8 GLN H . . 5.440 3.803 1.922 4.458 . 0 0 "[ . 1 . 2]" 1
80 1 8 GLN H 1 8 GLN QB . . 3.550 2.325 2.203 2.483 . 0 0 "[ . 1 . 2]" 1
81 1 8 GLN QB 1 9 SER H . . 3.850 3.329 2.911 3.657 . 0 0 "[ . 1 . 2]" 1
82 1 10 CYS H 1 10 CYS QB . . 3.550 2.429 2.241 2.691 . 0 0 "[ . 1 . 2]" 1
83 1 10 CYS QB 1 11 PHE H . . 3.400 3.018 2.652 3.575 0.175 20 0 "[ . 1 . 2]" 1
84 1 11 PHE H 1 11 PHE QB . . 3.130 2.246 2.169 2.328 . 0 0 "[ . 1 . 2]" 1
85 1 11 PHE H 1 12 PRO QD . . 5.350 4.358 4.331 4.377 . 0 0 "[ . 1 . 2]" 1
86 1 11 PHE HA 1 12 PRO QG . . 4.580 4.022 4.015 4.028 . 0 0 "[ . 1 . 2]" 1
87 1 11 PHE HA 1 12 PRO QD . . 3.060 2.108 2.102 2.114 . 0 0 "[ . 1 . 2]" 1
88 1 12 PRO QG 1 13 ASP H . . 4.750 4.459 4.211 4.554 . 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 1
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 4.720
_Distance_constraint_stats_list.Viol_max 0.048
_Distance_constraint_stats_list.Viol_rms 0.0160
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0118
_Distance_constraint_stats_list.Viol_average_violations_only 0.0182
_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 ARG 0.236 0.048 5 0 "[ . 1 . 2]"
1 13 ASP 0.236 0.048 5 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 2 ARG O 1 13 ASP H . . 2.300 2.197 1.857 2.348 0.048 5 0 "[ . 1 . 2]" 2
stop_
save_
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