NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
579306 |
2mq2   |
25009 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mq2
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 617
_Distance_constraint_stats_list.Viol_total 2900.109
_Distance_constraint_stats_list.Viol_max 0.845
_Distance_constraint_stats_list.Viol_rms 0.1511
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0824
_Distance_constraint_stats_list.Viol_average_violations_only 0.2350
_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 GLY 0.120 0.039 11 0 "[ . 1 . 2]"
1 3 GLY 0.100 0.012 11 0 "[ . 1 . 2]"
1 4 ARG 12.928 0.504 20 1 "[ . 1 . +]"
1 5 LEU 8.759 0.282 7 0 "[ . 1 . 2]"
1 6 TYR 14.300 0.459 19 0 "[ . 1 . 2]"
1 7 ARG 16.482 0.466 17 0 "[ . 1 . 2]"
1 8 ARG 23.697 0.468 13 0 "[ . 1 . 2]"
1 9 ARG 15.460 0.468 13 0 "[ . 1 . 2]"
1 10 PHE 58.246 0.845 19 20 [****************-*+*]
1 11 VAL 52.245 0.845 19 20 [******************+-]
1 12 VAL 46.074 0.496 18 0 "[ . 1 . 2]"
1 13 GLY 14.370 0.428 20 0 "[ . 1 . 2]"
1 14 ARG 0.444 0.076 10 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 GLY H . . 2.800 2.447 2.166 2.780 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLY H 1 2 GLY QA . . 2.800 2.316 2.264 2.360 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY H 1 3 GLY H . . 2.800 2.722 2.553 2.812 0.012 11 0 "[ . 1 . 2]" 1
4 1 2 GLY QA 1 3 GLY H . . 3.000 2.808 2.723 2.878 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLY QA 1 4 ARG H . . 3.100 3.088 2.986 3.139 0.039 11 0 "[ . 1 . 2]" 1
6 1 3 GLY H 1 4 ARG H . . 2.800 2.648 2.312 2.810 0.010 13 0 "[ . 1 . 2]" 1
7 1 3 GLY H 1 14 ARG QB . . 3.800 3.648 3.365 3.812 0.012 9 0 "[ . 1 . 2]" 1
8 1 3 GLY H 1 14 ARG QG . . 4.000 3.725 3.182 3.952 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLY QA 1 4 ARG H . . 3.000 2.871 2.815 2.919 . 0 0 "[ . 1 . 2]" 1
10 1 4 ARG H 1 4 ARG HA . . 2.800 2.939 2.918 2.948 0.148 12 0 "[ . 1 . 2]" 1
11 1 4 ARG H 1 4 ARG QB . . 3.100 2.961 2.838 3.027 . 0 0 "[ . 1 . 2]" 1
12 1 4 ARG H 1 4 ARG QG . . 3.300 1.982 1.860 2.486 . 0 0 "[ . 1 . 2]" 1
13 1 4 ARG H 1 5 LEU H . . 2.800 2.867 2.763 2.998 0.198 19 0 "[ . 1 . 2]" 1
14 1 4 ARG HA 1 5 LEU H . . 3.000 2.840 2.801 2.859 . 0 0 "[ . 1 . 2]" 1
15 1 4 ARG HA 1 11 VAL HB . . 3.800 4.122 3.973 4.304 0.504 20 1 "[ . 1 . +]" 1
16 1 4 ARG HA 1 12 VAL MG1 . . 4.500 4.376 4.277 4.422 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG HA 1 12 VAL MG2 . . 3.900 2.533 2.124 2.850 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG QB 1 13 GLY QA . . 3.900 3.115 2.757 4.112 0.212 17 0 "[ . 1 . 2]" 1
19 1 4 ARG QG 1 13 GLY QA . . 3.800 3.824 3.019 3.962 0.162 19 0 "[ . 1 . 2]" 1
20 1 5 LEU H 1 5 LEU HA . . 2.800 2.944 2.942 2.947 0.147 17 0 "[ . 1 . 2]" 1
21 1 5 LEU H 1 5 LEU QB . . 3.100 2.705 2.425 3.145 0.045 11 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 5 LEU QD . . 3.400 3.043 2.493 3.381 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU HA 1 6 TYR H . . 3.000 2.156 2.149 2.239 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU HA 1 11 VAL HB . . 4.100 4.255 3.842 4.382 0.282 7 0 "[ . 1 . 2]" 1
25 1 5 LEU QB 1 6 TYR H . . 3.500 3.501 3.458 3.696 0.196 20 0 "[ . 1 . 2]" 1
26 1 6 TYR H 1 6 TYR HA . . 3.000 2.765 2.713 2.786 . 0 0 "[ . 1 . 2]" 1
27 1 6 TYR H 1 6 TYR QB . . 3.200 2.147 2.094 2.208 . 0 0 "[ . 1 . 2]" 1
28 1 6 TYR H 1 7 ARG H . . 4.000 2.739 2.691 2.869 . 0 0 "[ . 1 . 2]" 1
29 1 6 TYR H 1 10 PHE HA . . 3.500 3.877 3.726 3.959 0.459 19 0 "[ . 1 . 2]" 1
30 1 6 TYR HA 1 7 ARG H . . 3.200 3.434 3.409 3.498 0.298 13 0 "[ . 1 . 2]" 1
31 1 6 TYR HA 1 10 PHE H . . 3.500 3.547 3.477 3.624 0.124 12 0 "[ . 1 . 2]" 1
32 1 6 TYR QB 1 6 TYR QE . . 3.900 3.936 3.935 3.943 0.043 17 0 "[ . 1 . 2]" 1
33 1 6 TYR QB 1 7 ARG H . . 4.100 3.004 2.781 3.066 . 0 0 "[ . 1 . 2]" 1
34 1 6 TYR QD 1 10 PHE QB . . 3.600 3.483 2.956 3.629 0.029 17 0 "[ . 1 . 2]" 1
35 1 6 TYR QD 1 10 PHE QD . . 3.800 3.061 2.376 3.596 . 0 0 "[ . 1 . 2]" 1
36 1 6 TYR QE 1 10 PHE QB . . 3.600 3.485 3.208 3.616 0.016 20 0 "[ . 1 . 2]" 1
37 1 6 TYR QE 1 10 PHE QD . . 4.000 2.474 2.049 3.950 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG H 1 7 ARG HA . . 2.800 2.714 2.685 2.745 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG H 1 7 ARG QB . . 3.100 2.184 2.079 2.446 . 0 0 "[ . 1 . 2]" 1
40 1 7 ARG H 1 7 ARG QG . . 3.300 2.933 2.209 3.256 . 0 0 "[ . 1 . 2]" 1
41 1 7 ARG H 1 8 ARG H . . 2.800 2.946 2.921 2.991 0.191 19 0 "[ . 1 . 2]" 1
42 1 7 ARG HA 1 8 ARG H . . 3.100 3.544 3.527 3.566 0.466 17 0 "[ . 1 . 2]" 1
43 1 8 ARG H 1 8 ARG HA . . 2.800 2.946 2.945 2.947 0.147 5 0 "[ . 1 . 2]" 1
44 1 8 ARG H 1 8 ARG QB . . 3.100 2.577 2.359 3.071 . 0 0 "[ . 1 . 2]" 1
45 1 8 ARG H 1 8 ARG QG . . 3.300 2.782 1.931 3.282 . 0 0 "[ . 1 . 2]" 1
46 1 8 ARG H 1 9 ARG H . . 3.100 2.112 2.025 2.251 . 0 0 "[ . 1 . 2]" 1
47 1 8 ARG HA 1 9 ARG H . . 3.100 3.549 3.522 3.568 0.468 13 0 "[ . 1 . 2]" 1
48 1 9 ARG H 1 9 ARG HA . . 2.800 2.945 2.944 2.946 0.146 13 0 "[ . 1 . 2]" 1
49 1 9 ARG H 1 9 ARG QB . . 3.100 2.645 2.523 3.159 0.059 15 0 "[ . 1 . 2]" 1
50 1 9 ARG H 1 9 ARG QG . . 3.300 2.965 1.973 3.255 . 0 0 "[ . 1 . 2]" 1
51 1 9 ARG HA 1 10 PHE H . . 3.200 3.159 2.140 3.448 0.248 14 0 "[ . 1 . 2]" 1
52 1 10 PHE H 1 10 PHE HA . . 3.000 2.872 2.663 2.929 . 0 0 "[ . 1 . 2]" 1
53 1 10 PHE H 1 10 PHE HB2 . . 3.300 3.257 2.929 3.561 0.261 19 0 "[ . 1 . 2]" 1
54 1 10 PHE H 1 11 VAL H . . 4.000 4.435 4.376 4.628 0.628 18 4 "[ . 1 ** . -+ 2]" 1
55 1 10 PHE HA 1 11 VAL H . . 3.200 2.273 2.255 2.281 . 0 0 "[ . 1 . 2]" 1
56 1 10 PHE HA 1 12 VAL H . . 4.000 4.453 4.403 4.496 0.496 18 0 "[ . 1 . 2]" 1
57 1 10 PHE HB2 1 11 VAL H . . 3.500 3.841 3.553 3.945 0.445 20 0 "[ . 1 . 2]" 1
58 1 10 PHE QD 1 11 VAL HB . . 3.900 4.503 4.197 4.745 0.845 19 16 "[*********-* *** +*]" 1
59 1 10 PHE QD 1 11 VAL MG1 . . 4.700 3.860 1.983 4.470 . 0 0 "[ . 1 . 2]" 1
60 1 10 PHE QD 1 11 VAL MG2 . . 4.600 3.405 2.140 4.500 . 0 0 "[ . 1 . 2]" 1
61 1 10 PHE QD 1 12 VAL HB . . 4.000 4.171 4.061 4.483 0.483 17 0 "[ . 1 . 2]" 1
62 1 10 PHE QE 1 11 VAL HB . . 4.800 4.423 4.325 4.946 0.146 20 0 "[ . 1 . 2]" 1
63 1 10 PHE QE 1 11 VAL MG2 . . 4.600 2.832 1.894 4.166 . 0 0 "[ . 1 . 2]" 1
64 1 10 PHE QE 1 12 VAL HB . . 4.400 4.586 4.022 4.769 0.369 14 0 "[ . 1 . 2]" 1
65 1 11 VAL H 1 11 VAL HA . . 3.000 2.856 2.811 2.871 . 0 0 "[ . 1 . 2]" 1
66 1 11 VAL H 1 11 VAL HB . . 3.200 3.371 2.651 3.604 0.404 19 0 "[ . 1 . 2]" 1
67 1 11 VAL H 1 11 VAL MG1 . . 3.800 2.484 1.756 2.744 . 0 0 "[ . 1 . 2]" 1
68 1 11 VAL H 1 11 VAL MG2 . . 4.000 2.371 1.811 3.779 . 0 0 "[ . 1 . 2]" 1
69 1 11 VAL H 1 12 VAL H . . 3.300 3.591 3.548 3.716 0.416 18 0 "[ . 1 . 2]" 1
70 1 11 VAL HA 1 12 VAL H . . 3.300 2.584 2.532 2.600 . 0 0 "[ . 1 . 2]" 1
71 1 11 VAL HB 1 12 VAL H . . 4.300 4.412 4.331 4.657 0.357 20 0 "[ . 1 . 2]" 1
72 1 12 VAL H 1 12 VAL HA . . 3.000 2.846 2.782 2.868 . 0 0 "[ . 1 . 2]" 1
73 1 12 VAL H 1 12 VAL HB . . 3.200 3.590 3.582 3.609 0.409 20 0 "[ . 1 . 2]" 1
74 1 12 VAL H 1 12 VAL MG1 . . 4.000 2.563 2.501 2.601 . 0 0 "[ . 1 . 2]" 1
75 1 12 VAL H 1 12 VAL MG2 . . 3.500 2.005 1.986 2.059 . 0 0 "[ . 1 . 2]" 1
76 1 12 VAL H 1 13 GLY H . . 3.300 3.627 3.591 3.728 0.428 20 0 "[ . 1 . 2]" 1
77 1 12 VAL HA 1 13 GLY H . . 3.100 3.376 3.310 3.413 0.313 19 0 "[ . 1 . 2]" 1
78 1 12 VAL HB 1 13 GLY H . . 3.800 1.862 1.797 1.899 . 0 0 "[ . 1 . 2]" 1
79 1 12 VAL HB 1 14 ARG H . . 4.000 3.946 3.635 4.033 0.033 17 0 "[ . 1 . 2]" 1
80 1 12 VAL MG1 1 13 GLY H . . 4.200 3.436 3.400 3.462 . 0 0 "[ . 1 . 2]" 1
81 1 12 VAL MG2 1 13 GLY H . . 4.000 1.796 1.786 1.819 . 0 0 "[ . 1 . 2]" 1
82 1 13 GLY H 1 14 ARG H . . 2.800 2.397 2.114 2.514 . 0 0 "[ . 1 . 2]" 1
83 1 13 GLY H 1 14 ARG QD . . 3.500 3.275 2.913 3.576 0.076 10 0 "[ . 1 . 2]" 1
84 1 13 GLY H 1 14 ARG QG . . 3.300 3.154 2.973 3.269 . 0 0 "[ . 1 . 2]" 1
85 1 13 GLY QA 1 14 ARG H . . 3.100 2.494 2.431 2.652 . 0 0 "[ . 1 . 2]" 1
86 1 14 ARG H 1 14 ARG HA . . 2.800 2.754 2.746 2.809 0.009 19 0 "[ . 1 . 2]" 1
87 1 14 ARG H 1 14 ARG QB . . 3.100 2.635 2.623 2.673 . 0 0 "[ . 1 . 2]" 1
88 1 14 ARG H 1 14 ARG QG . . 3.300 2.208 2.065 2.268 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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