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 |
|
|
634562 |
6fgm   |
27357 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6fgm
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 75
_Distance_constraint_stats_list.Viol_count 368
_Distance_constraint_stats_list.Viol_total 823.974
_Distance_constraint_stats_list.Viol_max 0.342
_Distance_constraint_stats_list.Viol_rms 0.0642
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0275
_Distance_constraint_stats_list.Viol_average_violations_only 0.1120
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.276 0.051 14 0 "[ . 1 . 2]"
1 3 PHE 9.983 0.342 14 0 "[ . 1 . 2]"
1 4 LEU 11.974 0.314 20 0 "[ . 1 . 2]"
1 5 THR 9.892 0.292 20 0 "[ . 1 . 2]"
1 6 ARG 3.397 0.172 13 0 "[ . 1 . 2]"
1 7 LEU 7.297 0.304 13 0 "[ . 1 . 2]"
1 8 GLY 1.703 0.074 7 0 "[ . 1 . 2]"
1 9 THR 6.527 0.324 9 0 "[ . 1 . 2]"
1 10 TYR 13.923 0.342 14 0 "[ . 1 . 2]"
1 11 VAL 0.581 0.052 14 0 "[ . 1 . 2]"
1 12 CYS 0.393 0.043 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 ALA HA 1 2 CYS H . . 3.660 2.431 2.158 3.561 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 3 PHE H . . 2.790 2.472 2.319 2.639 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 3 PHE QD . . 4.020 3.566 3.315 3.836 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 12 CYS HA . . 3.110 3.018 2.268 3.128 0.018 12 0 "[ . 1 . 2]" 1
5 1 2 CYS QB 1 3 PHE H . . 3.490 2.260 1.932 2.596 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS QB 1 10 TYR QB . . 2.650 2.501 2.164 2.701 0.051 14 0 "[ . 1 . 2]" 1
7 1 2 CYS QB 1 10 TYR QD . . 3.490 1.927 1.888 1.943 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS QB 1 10 TYR QE . . 4.080 3.065 2.883 3.251 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS QB 1 12 CYS QB . . 3.930 3.488 3.377 3.897 . 0 0 "[ . 1 . 2]" 1
10 1 3 PHE H 1 3 PHE HB2 . . 3.930 3.590 3.538 3.616 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE H 1 3 PHE HB3 . . 3.640 3.801 3.562 3.856 0.216 20 0 "[ . 1 . 2]" 1
12 1 3 PHE H 1 3 PHE QD . . 3.760 3.207 3.006 3.236 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE HA 1 3 PHE QD . . 3.340 3.441 3.394 3.523 0.183 14 0 "[ . 1 . 2]" 1
14 1 3 PHE HA 1 4 LEU H . . 2.640 2.207 2.172 2.270 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE HA 1 10 TYR QD . . 3.820 4.024 3.930 4.162 0.342 14 0 "[ . 1 . 2]" 1
16 1 3 PHE HB2 1 3 PHE QD . . 2.800 2.360 2.341 2.379 . 0 0 "[ . 1 . 2]" 1
17 1 3 PHE HB2 1 4 LEU H . . 3.410 3.237 3.032 3.440 0.030 20 0 "[ . 1 . 2]" 1
18 1 3 PHE HB3 1 3 PHE QD . . 2.770 2.410 2.389 2.433 . 0 0 "[ . 1 . 2]" 1
19 1 3 PHE QD 1 5 THR MG . . 3.670 2.809 2.739 3.042 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE QE 1 11 VAL MG1 . . 3.470 2.956 2.579 3.506 0.036 14 0 "[ . 1 . 2]" 1
21 1 3 PHE QE 1 11 VAL MG2 . . 3.720 3.713 3.420 3.772 0.052 14 0 "[ . 1 . 2]" 1
22 1 3 PHE HZ 1 12 CYS HA . . 3.190 3.099 2.998 3.202 0.012 20 0 "[ . 1 . 2]" 1
23 1 3 PHE HZ 1 12 CYS QB . . 4.110 4.092 4.066 4.135 0.025 20 0 "[ . 1 . 2]" 1
24 1 4 LEU H 1 4 LEU HB2 . . 3.140 2.916 2.869 3.005 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU H 1 4 LEU HB3 . . 3.140 2.190 2.179 2.211 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU H 1 4 LEU HG . . 4.010 4.163 4.110 4.193 0.183 20 0 "[ . 1 . 2]" 1
27 1 4 LEU HA 1 5 THR H . . 2.620 2.158 2.142 2.234 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU HA 1 10 TYR QD . . 3.390 2.017 1.960 2.080 . 0 0 "[ . 1 . 2]" 1
29 1 4 LEU HB2 1 10 TYR QD . . 3.950 1.947 1.930 1.954 . 0 0 "[ . 1 . 2]" 1
30 1 4 LEU HB2 1 10 TYR QE . . 3.510 1.995 1.989 2.022 . 0 0 "[ . 1 . 2]" 1
31 1 4 LEU QD 1 5 THR H . . 4.090 2.336 1.947 2.812 . 0 0 "[ . 1 . 2]" 1
32 1 4 LEU QD 1 8 GLY HA2 . . 5.500 5.059 3.553 5.288 . 0 0 "[ . 1 . 2]" 1
33 1 4 LEU QD 1 10 TYR QD . . 3.820 2.826 2.647 2.996 . 0 0 "[ . 1 . 2]" 1
34 1 4 LEU QD 1 10 TYR QE . . 3.700 3.154 3.064 3.299 . 0 0 "[ . 1 . 2]" 1
35 1 4 LEU HG 1 6 ARG HE . . 3.570 3.508 3.204 3.706 0.136 7 0 "[ . 1 . 2]" 1
36 1 4 LEU HG 1 10 TYR QD . . 4.290 4.557 4.483 4.604 0.314 20 0 "[ . 1 . 2]" 1
37 1 4 LEU HG 1 10 TYR QE . . 4.490 4.622 4.588 4.674 0.184 14 0 "[ . 1 . 2]" 1
38 1 5 THR H 1 5 THR MG . . 3.210 3.300 3.247 3.397 0.187 7 0 "[ . 1 . 2]" 1
39 1 5 THR H 1 9 THR H . . 3.890 3.877 3.199 3.980 0.090 13 0 "[ . 1 . 2]" 1
40 1 5 THR HA 1 6 ARG H . . 2.910 2.329 2.254 2.400 . 0 0 "[ . 1 . 2]" 1
41 1 5 THR HA 1 7 LEU H . . 3.600 3.819 3.740 3.892 0.292 20 0 "[ . 1 . 2]" 1
42 1 5 THR MG 1 6 ARG HE . . 3.480 3.605 3.549 3.652 0.172 13 0 "[ . 1 . 2]" 1
43 1 5 THR MG 1 11 VAL H . . 3.990 3.831 3.506 4.024 0.034 20 0 "[ . 1 . 2]" 1
44 1 6 ARG H 1 6 ARG QB . . 3.150 2.559 2.309 2.766 . 0 0 "[ . 1 . 2]" 1
45 1 6 ARG H 1 6 ARG QG . . 3.450 2.521 1.909 3.298 . 0 0 "[ . 1 . 2]" 1
46 1 6 ARG H 1 7 LEU H . . 4.470 2.568 2.542 2.615 . 0 0 "[ . 1 . 2]" 1
47 1 6 ARG HA 1 7 LEU H . . 3.750 3.290 3.220 3.344 . 0 0 "[ . 1 . 2]" 1
48 1 6 ARG QB 1 6 ARG HE . . 4.280 3.714 3.551 3.968 . 0 0 "[ . 1 . 2]" 1
49 1 6 ARG QB 1 7 LEU H . . 3.790 3.362 3.224 3.530 . 0 0 "[ . 1 . 2]" 1
50 1 6 ARG HE 1 6 ARG QG . . 3.420 2.772 2.164 3.053 . 0 0 "[ . 1 . 2]" 1
51 1 7 LEU H 1 7 LEU QB . . 2.870 2.284 2.032 2.609 . 0 0 "[ . 1 . 2]" 1
52 1 7 LEU H 1 7 LEU MD1 . . 3.990 3.841 2.820 4.294 0.304 13 0 "[ . 1 . 2]" 1
53 1 7 LEU H 1 8 GLY H . . 3.520 2.435 2.307 2.546 . 0 0 "[ . 1 . 2]" 1
54 1 7 LEU HA 1 8 GLY H . . 3.420 3.479 3.465 3.494 0.074 7 0 "[ . 1 . 2]" 1
55 1 7 LEU QB 1 8 GLY H . . 3.790 2.858 2.804 2.925 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU QB 1 9 THR H . . 4.040 3.971 3.420 4.069 0.029 3 0 "[ . 1 . 2]" 1
57 1 8 GLY H 1 8 GLY HA2 . . 2.790 2.782 2.441 2.838 0.048 17 0 "[ . 1 . 2]" 1
58 1 8 GLY H 1 9 THR H . . 3.360 2.655 2.000 2.796 . 0 0 "[ . 1 . 2]" 1
59 1 8 GLY HA2 1 9 THR H . . 4.020 3.501 2.950 3.567 . 0 0 "[ . 1 . 2]" 1
60 1 9 THR H 1 9 THR HB . . 3.520 3.526 3.355 3.627 0.107 6 0 "[ . 1 . 2]" 1
61 1 9 THR H 1 9 THR MG . . 3.740 3.648 2.498 3.958 0.218 13 0 "[ . 1 . 2]" 1
62 1 9 THR HA 1 10 TYR H . . 2.760 2.682 2.269 2.776 0.016 14 0 "[ . 1 . 2]" 1
63 1 9 THR HB 1 10 TYR H . . 3.150 2.457 2.081 3.474 0.324 9 0 "[ . 1 . 2]" 1
64 1 10 TYR H 1 10 TYR QB . . 2.900 2.120 2.073 2.151 . 0 0 "[ . 1 . 2]" 1
65 1 10 TYR H 1 10 TYR QD . . 3.570 2.825 2.562 3.778 0.208 7 0 "[ . 1 . 2]" 1
66 1 10 TYR HA 1 10 TYR QD . . 3.010 2.288 2.204 2.376 . 0 0 "[ . 1 . 2]" 1
67 1 10 TYR HA 1 11 VAL H . . 2.670 2.190 2.138 2.562 . 0 0 "[ . 1 . 2]" 1
68 1 10 TYR QB 1 10 TYR QD . . 2.550 2.199 2.169 2.209 . 0 0 "[ . 1 . 2]" 1
69 1 10 TYR QB 1 10 TYR QE . . 4.170 3.963 3.954 3.965 . 0 0 "[ . 1 . 2]" 1
70 1 11 VAL H 1 11 VAL HB . . 3.410 3.228 2.371 3.411 0.001 14 0 "[ . 1 . 2]" 1
71 1 11 VAL H 1 11 VAL MG1 . . 3.570 2.146 2.048 2.365 . 0 0 "[ . 1 . 2]" 1
72 1 11 VAL H 1 11 VAL MG2 . . 4.180 3.868 3.724 3.907 . 0 0 "[ . 1 . 2]" 1
73 1 11 VAL HA 1 12 CYS H . . 2.690 2.190 2.167 2.256 . 0 0 "[ . 1 . 2]" 1
74 1 11 VAL MG2 1 12 CYS H . . 3.890 2.355 2.164 3.258 . 0 0 "[ . 1 . 2]" 1
75 1 12 CYS H 1 12 CYS QB . . 3.200 3.111 2.177 3.243 0.043 20 0 "[ . 1 . 2]" 1
stop_
save_
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