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 |
|
|
579332 |
2mq5   |
25012 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mq5
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 81
_Distance_constraint_stats_list.Viol_count 694
_Distance_constraint_stats_list.Viol_total 3065.472
_Distance_constraint_stats_list.Viol_max 0.873
_Distance_constraint_stats_list.Viol_rms 0.1678
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0946
_Distance_constraint_stats_list.Viol_average_violations_only 0.2209
_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 LEU 1.819 0.278 19 0 "[ . 1 . 2]"
1 2 TYR 7.418 0.278 19 0 "[ . 1 . 2]"
1 3 ARG 13.489 0.521 18 1 "[ . 1 . + 2]"
1 4 ARG 16.566 0.521 18 1 "[ . 1 . + 2]"
1 5 ARG 18.004 0.486 12 0 "[ . 1 . 2]"
1 6 PHE 79.471 0.873 20 20 [*****************-*+]
1 7 VAL 59.750 0.845 20 20 [*******************+]
1 8 VAL 49.458 0.873 20 1 "[ . 1 . +]"
1 9 GLY 15.784 0.845 20 1 "[ . 1 . +]"
1 10 ARG 5.676 0.138 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 1 LEU HA 1 2 TYR H . . 2.800 2.565 2.443 2.770 . 0 0 "[ . 1 . 2]" 1
2 1 1 LEU QB 1 2 TYR H . . 3.000 2.702 2.039 3.051 0.051 8 0 "[ . 1 . 2]" 1
3 1 1 LEU QD 1 2 TYR H . . 3.500 1.998 1.749 2.055 . 0 0 "[ . 1 . 2]" 1
4 1 1 LEU QD 1 2 TYR QE . . 4.200 3.618 2.323 4.229 0.029 20 0 "[ . 1 . 2]" 1
5 1 1 LEU QD 1 3 ARG H . . 3.100 3.145 2.968 3.369 0.269 19 0 "[ . 1 . 2]" 1
6 1 1 LEU HG 1 2 TYR H . . 3.200 2.453 2.073 3.478 0.278 19 0 "[ . 1 . 2]" 1
7 1 2 TYR H 1 2 TYR HA . . 3.000 2.947 2.946 2.948 . 0 0 "[ . 1 . 2]" 1
8 1 2 TYR H 1 2 TYR QB . . 3.200 3.138 3.097 3.146 . 0 0 "[ . 1 . 2]" 1
9 1 2 TYR H 1 3 ARG H . . 3.000 3.070 2.832 3.174 0.174 18 0 "[ . 1 . 2]" 1
10 1 2 TYR QB 1 2 TYR QE . . 3.800 3.948 3.939 3.955 0.155 17 0 "[ . 1 . 2]" 1
11 1 2 TYR QB 1 3 ARG H . . 3.100 1.738 1.702 1.846 . 0 0 "[ . 1 . 2]" 1
12 1 2 TYR QB 1 4 ARG H . . 3.300 3.017 2.872 3.320 0.020 20 0 "[ . 1 . 2]" 1
13 1 2 TYR QE 1 4 ARG QB . . 4.200 3.802 3.141 4.255 0.055 12 0 "[ . 1 . 2]" 1
14 1 2 TYR QE 1 5 ARG QG . . 4.500 4.598 4.571 4.659 0.159 19 0 "[ . 1 . 2]" 1
15 1 3 ARG H 1 3 ARG HA . . 2.800 2.804 2.776 2.873 0.073 17 0 "[ . 1 . 2]" 1
16 1 3 ARG H 1 3 ARG QB . . 3.100 3.216 2.819 3.419 0.319 13 0 "[ . 1 . 2]" 1
17 1 3 ARG H 1 3 ARG QD . . 3.300 2.676 2.207 3.382 0.082 18 0 "[ . 1 . 2]" 1
18 1 3 ARG H 1 3 ARG QG . . 3.700 3.476 2.696 3.900 0.200 18 0 "[ . 1 . 2]" 1
19 1 3 ARG H 1 4 ARG H . . 3.000 1.600 1.499 1.800 . 0 0 "[ . 1 . 2]" 1
20 1 3 ARG H 1 4 ARG QB . . 3.100 3.443 3.331 3.621 0.521 18 1 "[ . 1 . + 2]" 1
21 1 3 ARG HA 1 4 ARG H . . 3.100 3.079 2.944 3.203 0.103 17 0 "[ . 1 . 2]" 1
22 1 4 ARG H 1 4 ARG HA . . 2.800 2.947 2.947 2.948 0.148 2 0 "[ . 1 . 2]" 1
23 1 4 ARG H 1 4 ARG QB . . 3.100 2.488 2.449 2.687 . 0 0 "[ . 1 . 2]" 1
24 1 4 ARG H 1 4 ARG QD . . 3.300 3.376 3.339 3.497 0.197 15 0 "[ . 1 . 2]" 1
25 1 4 ARG H 1 4 ARG QG . . 3.300 3.283 2.679 3.435 0.135 13 0 "[ . 1 . 2]" 1
26 1 4 ARG H 1 5 ARG H . . 3.000 2.045 1.883 2.794 . 0 0 "[ . 1 . 2]" 1
27 1 4 ARG HA 1 5 ARG H . . 3.200 3.222 2.781 3.331 0.131 12 0 "[ . 1 . 2]" 1
28 1 4 ARG HA 1 6 PHE H . . 3.300 3.405 3.329 3.436 0.136 12 0 "[ . 1 . 2]" 1
29 1 4 ARG QB 1 6 PHE QD . . 4.300 3.941 3.416 4.422 0.122 20 0 "[ . 1 . 2]" 1
30 1 5 ARG H 1 5 ARG HA . . 2.800 2.717 2.700 2.947 0.147 20 0 "[ . 1 . 2]" 1
31 1 5 ARG H 1 5 ARG QB . . 3.100 2.383 2.318 3.096 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG H 1 5 ARG QD . . 3.300 3.006 2.433 3.187 . 0 0 "[ . 1 . 2]" 1
33 1 5 ARG H 1 5 ARG QG . . 3.300 2.575 1.975 2.645 . 0 0 "[ . 1 . 2]" 1
34 1 5 ARG H 1 6 PHE H . . 3.000 2.886 2.672 2.915 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG HA 1 6 PHE H . . 3.200 3.474 2.846 3.515 0.315 17 0 "[ . 1 . 2]" 1
36 1 5 ARG QG 1 6 PHE QD . . 4.100 4.553 4.170 4.586 0.486 12 0 "[ . 1 . 2]" 1
37 1 6 PHE H 1 6 PHE HA . . 2.800 2.798 2.783 2.947 0.147 20 0 "[ . 1 . 2]" 1
38 1 6 PHE H 1 6 PHE QB . . 3.100 2.096 2.048 2.958 . 0 0 "[ . 1 . 2]" 1
39 1 6 PHE H 1 7 VAL H . . 3.000 2.832 2.741 3.842 0.842 20 1 "[ . 1 . +]" 1
40 1 6 PHE HA 1 7 VAL H . . 3.200 3.533 3.172 3.552 0.352 18 0 "[ . 1 . 2]" 1
41 1 6 PHE HA 1 8 VAL H . . 3.400 3.882 3.866 4.075 0.675 20 1 "[ . 1 . +]" 1
42 1 6 PHE QB 1 6 PHE QE . . 4.300 3.929 3.928 3.937 . 0 0 "[ . 1 . 2]" 1
43 1 6 PHE QB 1 7 VAL H . . 3.100 3.001 1.771 3.073 . 0 0 "[ . 1 . 2]" 1
44 1 6 PHE QB 1 8 VAL H . . 3.400 3.694 3.689 3.700 0.300 18 0 "[ . 1 . 2]" 1
45 1 6 PHE QD 1 7 VAL HB . . 4.300 4.970 4.352 5.006 0.706 19 19 [*****************-+2] 1
46 1 6 PHE QD 1 7 VAL MG1 . . 3.900 3.298 2.659 3.340 . 0 0 "[ . 1 . 2]" 1
47 1 6 PHE QD 1 7 VAL MG2 . . 3.900 3.764 1.802 3.874 . 0 0 "[ . 1 . 2]" 1
48 1 6 PHE QD 1 8 VAL HB . . 3.900 4.412 4.390 4.773 0.873 20 1 "[ . 1 . +]" 1
49 1 6 PHE QE 1 7 VAL HB . . 4.500 5.126 4.916 5.139 0.639 8 19 [*******+*********-*2] 1
50 1 6 PHE QE 1 8 VAL HB . . 4.300 4.448 4.243 4.461 0.161 8 0 "[ . 1 . 2]" 1
51 1 6 PHE QE 1 8 VAL MG1 . . 3.300 2.865 1.796 2.925 . 0 0 "[ . 1 . 2]" 1
52 1 6 PHE QE 1 8 VAL MG2 . . 3.300 1.919 1.890 2.377 . 0 0 "[ . 1 . 2]" 1
53 1 7 VAL H 1 7 VAL HA . . 3.000 2.427 2.405 2.818 . 0 0 "[ . 1 . 2]" 1
54 1 7 VAL H 1 7 VAL HB . . 3.300 3.851 3.615 3.865 0.565 19 19 [************-*****+2] 1
55 1 7 VAL H 1 7 VAL MG1 . . 3.600 2.583 2.386 2.626 . 0 0 "[ . 1 . 2]" 1
56 1 7 VAL H 1 7 VAL MG2 . . 3.300 2.599 2.254 2.624 . 0 0 "[ . 1 . 2]" 1
57 1 7 VAL H 1 8 VAL H . . 3.000 3.232 2.696 3.262 0.262 8 0 "[ . 1 . 2]" 1
58 1 7 VAL HA 1 8 VAL H . . 3.100 2.796 2.767 3.298 0.198 20 0 "[ . 1 . 2]" 1
59 1 7 VAL HA 1 9 GLY H . . 3.300 2.930 2.921 2.938 . 0 0 "[ . 1 . 2]" 1
60 1 7 VAL HB 1 8 VAL H . . 4.200 4.344 4.239 4.352 0.152 19 0 "[ . 1 . 2]" 1
61 1 7 VAL HB 1 9 GLY H . . 3.200 3.340 3.295 4.045 0.845 20 1 "[ . 1 . +]" 1
62 1 7 VAL MG1 1 9 GLY H . . 4.100 4.136 4.103 4.662 0.562 20 1 "[ . 1 . +]" 1
63 1 7 VAL MG2 1 9 GLY H . . 4.000 4.188 4.055 4.198 0.198 1 0 "[ . 1 . 2]" 1
64 1 8 VAL H 1 8 VAL HA . . 3.000 2.797 2.793 2.798 . 0 0 "[ . 1 . 2]" 1
65 1 8 VAL H 1 8 VAL HB . . 3.100 3.594 3.531 3.598 0.498 17 0 "[ . 1 . 2]" 1
66 1 8 VAL H 1 8 VAL MG1 . . 3.500 1.809 1.754 2.800 . 0 0 "[ . 1 . 2]" 1
67 1 8 VAL H 1 8 VAL MG2 . . 3.300 2.393 1.459 2.447 . 0 0 "[ . 1 . 2]" 1
68 1 8 VAL H 1 9 GLY H . . 3.000 2.946 2.941 2.975 . 0 0 "[ . 1 . 2]" 1
69 1 8 VAL HA 1 9 GLY H . . 3.200 3.116 3.099 3.121 . 0 0 "[ . 1 . 2]" 1
70 1 8 VAL MG1 1 9 GLY H . . 4.000 4.135 4.117 4.426 0.426 20 0 "[ . 1 . 2]" 1
71 1 8 VAL MG2 1 9 GLY H . . 3.300 3.165 3.147 3.375 0.075 20 0 "[ . 1 . 2]" 1
72 1 9 GLY H 1 9 GLY HA2 . . 2.800 2.929 2.921 2.941 0.141 9 0 "[ . 1 . 2]" 1
73 1 9 GLY H 1 9 GLY QA . . 2.800 2.274 2.261 2.294 . 0 0 "[ . 1 . 2]" 1
74 1 9 GLY H 1 10 ARG H . . 3.000 3.021 3.014 3.024 0.024 19 0 "[ . 1 . 2]" 1
75 1 9 GLY H 1 10 ARG QD . . 3.200 3.218 3.208 3.275 0.075 18 0 "[ . 1 . 2]" 1
76 1 9 GLY H 1 10 ARG QG . . 3.100 3.217 3.188 3.224 0.124 17 0 "[ . 1 . 2]" 1
77 1 9 GLY HA2 1 10 ARG H . . 3.000 2.865 2.827 2.891 . 0 0 "[ . 1 . 2]" 1
78 1 10 ARG H 1 10 ARG HA . . 2.800 2.927 2.917 2.938 0.138 20 0 "[ . 1 . 2]" 1
79 1 10 ARG H 1 10 ARG QB . . 3.100 2.719 2.700 2.754 . 0 0 "[ . 1 . 2]" 1
80 1 10 ARG H 1 10 ARG QD . . 3.300 2.728 1.918 3.166 . 0 0 "[ . 1 . 2]" 1
81 1 10 ARG H 1 10 ARG QG . . 3.300 2.207 2.060 2.432 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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