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 |
|
|
579319 |
2mq4   |
25011 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mq4
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 696
_Distance_constraint_stats_list.Viol_total 3395.230
_Distance_constraint_stats_list.Viol_max 0.577
_Distance_constraint_stats_list.Viol_rms 0.1605
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0965
_Distance_constraint_stats_list.Viol_average_violations_only 0.2439
_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 2.425 0.146 20 0 "[ . 1 . 2]"
1 2 LEU 3.327 0.142 19 0 "[ . 1 . 2]"
1 3 TYR 42.599 0.577 17 20 [*************-**+***]
1 4 ARG 19.356 0.407 2 0 "[ . 1 . 2]"
1 5 ARG 45.594 0.555 14 20 [*****-*******+******]
1 6 ARG 35.811 0.571 15 20 [****-*********+*****]
1 7 PHE 55.061 0.571 15 20 [*****-********+*****]
1 8 VAL 40.460 0.407 14 0 "[ . 1 . 2]"
1 9 VAL 18.206 0.258 18 0 "[ . 1 . 2]"
1 10 GLY 18.001 0.421 12 0 "[ . 1 . 2]"
1 11 ARG 31.038 0.577 17 20 [*************-**+***]
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 LEU H . . 3.000 2.845 2.821 2.896 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG HA 1 3 TYR H . . 3.500 3.621 3.604 3.646 0.146 20 0 "[ . 1 . 2]" 1
3 1 2 LEU H 1 2 LEU HA . . 2.800 2.940 2.939 2.942 0.142 19 0 "[ . 1 . 2]" 1
4 1 2 LEU H 1 2 LEU QB . . 3.200 2.951 2.812 3.013 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU HA 1 3 TYR H . . 3.200 2.662 2.647 2.673 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU QD 1 3 TYR QD . . 4.000 2.840 2.550 3.415 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU QD 1 3 TYR QE . . 4.200 4.216 4.120 4.240 0.040 18 0 "[ . 1 . 2]" 1
8 1 3 TYR H 1 3 TYR HA . . 3.000 2.928 2.926 2.929 . 0 0 "[ . 1 . 2]" 1
9 1 3 TYR H 1 3 TYR QB . . 3.400 3.167 3.152 3.186 . 0 0 "[ . 1 . 2]" 1
10 1 3 TYR H 1 4 ARG H . . 3.700 4.097 4.085 4.107 0.407 2 0 "[ . 1 . 2]" 1
11 1 3 TYR H 1 9 VAL MG1 . . 3.900 3.468 3.454 3.494 . 0 0 "[ . 1 . 2]" 1
12 1 3 TYR H 1 9 VAL MG2 . . 4.000 3.648 3.628 3.670 . 0 0 "[ . 1 . 2]" 1
13 1 3 TYR H 1 11 ARG HA . . 4.300 4.871 4.862 4.877 0.577 17 20 [*************-**+***] 1
14 1 3 TYR HA 1 4 ARG H . . 3.500 2.139 2.138 2.140 . 0 0 "[ . 1 . 2]" 1
15 1 3 TYR HA 1 11 ARG H . . 4.800 5.190 5.165 5.212 0.412 15 0 "[ . 1 . 2]" 1
16 1 3 TYR QB 1 3 TYR QE . . 3.900 3.937 3.936 3.937 0.037 6 0 "[ . 1 . 2]" 1
17 1 3 TYR QB 1 4 ARG H . . 3.600 3.373 3.350 3.393 . 0 0 "[ . 1 . 2]" 1
18 1 3 TYR QD 1 5 ARG QG . . 3.800 1.982 1.971 1.990 . 0 0 "[ . 1 . 2]" 1
19 1 3 TYR QD 1 6 ARG QG . . 4.500 3.677 3.371 3.944 . 0 0 "[ . 1 . 2]" 1
20 1 3 TYR QD 1 9 VAL MG1 . . 4.200 4.081 4.075 4.096 . 0 0 "[ . 1 . 2]" 1
21 1 3 TYR QE 1 5 ARG QB . . 3.300 3.680 3.647 3.720 0.420 8 0 "[ . 1 . 2]" 1
22 1 3 TYR QE 1 5 ARG QD . . 4.500 2.032 1.989 2.522 . 0 0 "[ . 1 . 2]" 1
23 1 3 TYR QE 1 6 ARG QB . . 4.100 4.308 4.211 4.417 0.317 18 0 "[ . 1 . 2]" 1
24 1 3 TYR QE 1 9 VAL MG2 . . 4.400 2.725 2.659 2.791 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG H 1 4 ARG HA . . 2.800 2.861 2.857 2.864 0.064 15 0 "[ . 1 . 2]" 1
26 1 4 ARG H 1 4 ARG QB . . 3.200 2.514 2.462 2.823 . 0 0 "[ . 1 . 2]" 1
27 1 4 ARG H 1 4 ARG QD . . 3.800 2.919 2.147 3.813 0.013 8 0 "[ . 1 . 2]" 1
28 1 4 ARG H 1 4 ARG QG . . 3.500 2.267 1.791 2.460 . 0 0 "[ . 1 . 2]" 1
29 1 4 ARG H 1 5 ARG H . . 3.000 3.256 3.205 3.313 0.313 18 0 "[ . 1 . 2]" 1
30 1 4 ARG HA 1 5 ARG H . . 3.000 2.796 2.754 2.835 . 0 0 "[ . 1 . 2]" 1
31 1 4 ARG HA 1 8 VAL H . . 4.800 3.892 3.875 3.899 . 0 0 "[ . 1 . 2]" 1
32 1 4 ARG QB 1 8 VAL H . . 4.200 4.453 4.446 4.473 0.273 8 0 "[ . 1 . 2]" 1
33 1 5 ARG H 1 5 ARG HA . . 2.800 2.847 2.833 2.862 0.062 18 0 "[ . 1 . 2]" 1
34 1 5 ARG H 1 5 ARG QB . . 3.200 2.245 2.220 2.274 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG H 1 5 ARG QD . . 3.800 3.876 3.866 3.917 0.117 8 0 "[ . 1 . 2]" 1
36 1 5 ARG H 1 5 ARG QG . . 3.500 2.657 2.617 2.694 . 0 0 "[ . 1 . 2]" 1
37 1 5 ARG H 1 6 ARG H . . 3.000 2.612 2.563 2.654 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG HA 1 6 ARG H . . 3.000 3.553 3.551 3.555 0.555 14 20 [****-********+******] 1
39 1 5 ARG QG 1 7 PHE QD . . 4.200 4.687 4.668 4.708 0.508 8 10 "[*****-*+*1 . *]" 1
40 1 5 ARG QG 1 7 PHE QE . . 4.700 5.181 5.177 5.187 0.487 8 0 "[ . 1 . 2]" 1
41 1 6 ARG H 1 6 ARG HA . . 2.800 2.887 2.883 2.888 0.088 6 0 "[ . 1 . 2]" 1
42 1 6 ARG H 1 6 ARG QB . . 3.200 2.552 2.380 2.756 . 0 0 "[ . 1 . 2]" 1
43 1 6 ARG H 1 6 ARG QD . . 3.800 3.893 3.822 4.124 0.324 14 0 "[ . 1 . 2]" 1
44 1 6 ARG H 1 6 ARG QG . . 3.500 2.222 1.949 2.454 . 0 0 "[ . 1 . 2]" 1
45 1 6 ARG HA 1 7 PHE H . . 3.000 3.571 3.570 3.571 0.571 15 20 [**************+*-***] 1
46 1 6 ARG QB 1 7 PHE QD . . 3.100 1.684 1.609 1.753 . 0 0 "[ . 1 . 2]" 1
47 1 6 ARG QB 1 7 PHE QE . . 3.100 2.951 2.808 3.123 0.023 18 0 "[ . 1 . 2]" 1
48 1 6 ARG QG 1 7 PHE QD . . 3.500 3.467 3.254 3.634 0.134 6 0 "[ . 1 . 2]" 1
49 1 6 ARG QG 1 7 PHE QE . . 3.500 3.702 3.566 3.810 0.310 2 0 "[ . 1 . 2]" 1
50 1 7 PHE H 1 7 PHE HA . . 3.000 2.935 2.934 2.937 . 0 0 "[ . 1 . 2]" 1
51 1 7 PHE H 1 7 PHE HB3 . . 3.400 3.282 3.256 3.306 . 0 0 "[ . 1 . 2]" 1
52 1 7 PHE H 1 8 VAL H . . 3.500 2.731 2.708 2.755 . 0 0 "[ . 1 . 2]" 1
53 1 7 PHE H 1 8 VAL MG1 . . 4.000 4.272 4.262 4.283 0.283 11 0 "[ . 1 . 2]" 1
54 1 7 PHE H 1 9 VAL MG2 . . 3.800 2.198 2.178 2.221 . 0 0 "[ . 1 . 2]" 1
55 1 7 PHE HA 1 8 VAL H . . 3.200 3.541 3.538 3.544 0.344 8 0 "[ . 1 . 2]" 1
56 1 7 PHE HA 1 9 VAL H . . 4.500 4.748 4.742 4.755 0.255 18 0 "[ . 1 . 2]" 1
57 1 7 PHE HB3 1 8 VAL H . . 3.400 3.475 3.455 3.494 0.094 8 0 "[ . 1 . 2]" 1
58 1 7 PHE QD 1 8 VAL MG1 . . 3.800 1.761 1.751 1.772 . 0 0 "[ . 1 . 2]" 1
59 1 7 PHE QD 1 8 VAL MG2 . . 4.000 3.610 3.603 3.619 . 0 0 "[ . 1 . 2]" 1
60 1 7 PHE QD 1 9 VAL MG1 . . 3.800 3.719 3.661 3.774 . 0 0 "[ . 1 . 2]" 1
61 1 7 PHE QD 1 9 VAL MG2 . . 4.000 2.223 2.172 2.269 . 0 0 "[ . 1 . 2]" 1
62 1 7 PHE QE 1 8 VAL MG1 . . 4.200 3.070 3.055 3.084 . 0 0 "[ . 1 . 2]" 1
63 1 7 PHE QE 1 8 VAL MG2 . . 4.200 3.340 3.310 3.366 . 0 0 "[ . 1 . 2]" 1
64 1 7 PHE QE 1 9 VAL MG1 . . 4.000 2.041 1.926 2.149 . 0 0 "[ . 1 . 2]" 1
65 1 7 PHE QE 1 9 VAL MG2 . . 4.400 1.890 1.837 1.938 . 0 0 "[ . 1 . 2]" 1
66 1 8 VAL H 1 8 VAL HA . . 3.000 2.941 2.940 2.943 . 0 0 "[ . 1 . 2]" 1
67 1 8 VAL H 1 8 VAL HB . . 3.400 3.805 3.804 3.807 0.407 14 0 "[ . 1 . 2]" 1
68 1 8 VAL H 1 8 VAL MG1 . . 3.700 1.975 1.963 1.987 . 0 0 "[ . 1 . 2]" 1
69 1 8 VAL H 1 8 VAL MG2 . . 3.500 3.085 3.070 3.102 . 0 0 "[ . 1 . 2]" 1
70 1 8 VAL H 1 9 VAL H . . 3.500 1.923 1.916 1.928 . 0 0 "[ . 1 . 2]" 1
71 1 8 VAL H 1 10 GLY H . . 3.800 4.179 4.173 4.185 0.385 10 0 "[ . 1 . 2]" 1
72 1 8 VAL HA 1 9 VAL H . . 3.000 3.191 3.183 3.199 0.199 20 0 "[ . 1 . 2]" 1
73 1 8 VAL HB 1 9 VAL H . . 4.500 4.606 4.601 4.611 0.111 11 0 "[ . 1 . 2]" 1
74 1 8 VAL MG2 1 10 GLY H . . 3.800 3.407 3.400 3.414 . 0 0 "[ . 1 . 2]" 1
75 1 9 VAL H 1 9 VAL HA . . 3.000 2.716 2.714 2.718 . 0 0 "[ . 1 . 2]" 1
76 1 9 VAL H 1 9 VAL HB . . 3.200 3.454 3.450 3.458 0.258 18 0 "[ . 1 . 2]" 1
77 1 9 VAL H 1 9 VAL MG1 . . 3.700 3.067 3.058 3.078 . 0 0 "[ . 1 . 2]" 1
78 1 9 VAL H 1 9 VAL MG2 . . 3.500 1.639 1.634 1.645 . 0 0 "[ . 1 . 2]" 1
79 1 9 VAL H 1 10 GLY H . . 3.200 2.891 2.888 2.894 . 0 0 "[ . 1 . 2]" 1
80 1 9 VAL HA 1 10 GLY H . . 3.200 3.312 3.305 3.320 0.120 18 0 "[ . 1 . 2]" 1
81 1 9 VAL MG2 1 10 GLY H . . 3.500 3.048 3.027 3.065 . 0 0 "[ . 1 . 2]" 1
82 1 10 GLY H 1 11 ARG H . . 3.000 2.940 2.933 2.948 . 0 0 "[ . 1 . 2]" 1
83 1 10 GLY H 1 11 ARG QG . . 3.500 3.909 3.895 3.921 0.421 12 0 "[ . 1 . 2]" 1
84 1 10 GLY QA 1 11 ARG H . . 3.000 2.833 2.830 2.837 . 0 0 "[ . 1 . 2]" 1
85 1 11 ARG H 1 11 ARG HA . . 2.800 2.945 2.944 2.946 0.146 16 0 "[ . 1 . 2]" 1
86 1 11 ARG H 1 11 ARG QB . . 3.200 3.157 3.146 3.165 . 0 0 "[ . 1 . 2]" 1
87 1 11 ARG H 1 11 ARG QD . . 3.800 3.837 3.804 3.977 0.177 20 0 "[ . 1 . 2]" 1
88 1 11 ARG H 1 11 ARG QG . . 3.500 1.904 1.840 1.918 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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