NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651300 |
6wpv   |
30747 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6wpv
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 62
_Distance_constraint_stats_list.Viol_count 79
_Distance_constraint_stats_list.Viol_total 47.056
_Distance_constraint_stats_list.Viol_max 0.088
_Distance_constraint_stats_list.Viol_rms 0.0088
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0298
_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 2 THR 0.900 0.088 9 0 "[ . 1 . 2]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.900 0.088 9 0 "[ . 1 . 2]"
1 5 VAL 0.751 0.048 11 0 "[ . 1 . 2]"
1 6 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PHE 1.349 0.048 11 0 "[ . 1 . 2]"
1 8 LEU 0.702 0.043 4 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 8 LEU H 1 8 LEU HG 3.150 . 4.500 4.499 4.451 4.527 0.027 9 0 "[ . 1 . 2]" 1
2 1 5 VAL H 1 5 VAL HB 2.450 . 3.100 2.750 2.678 2.818 . 0 0 "[ . 1 . 2]" 1
3 1 5 VAL H 1 5 VAL MG1 3.050 . 4.300 3.890 3.857 3.915 . 0 0 "[ . 1 . 2]" 1
4 1 5 VAL H 1 5 VAL MG2 3.050 . 4.300 2.778 2.649 2.897 . 0 0 "[ . 1 . 2]" 1
5 1 3 VAL H 1 3 VAL HB 2.545 . 3.290 2.544 2.498 2.624 . 0 0 "[ . 1 . 2]" 1
6 1 4 ALA H 1 4 ALA MB 2.935 . 4.070 2.269 2.243 2.307 . 0 0 "[ . 1 . 2]" 1
7 1 2 THR H 1 2 THR HB 2.955 . 4.110 3.725 3.622 3.866 . 0 0 "[ . 1 . 2]" 1
8 1 2 THR H 1 2 THR MG 2.710 . 3.620 2.754 2.466 3.083 . 0 0 "[ . 1 . 2]" 1
9 1 2 THR HB 1 3 VAL H 2.335 . 2.870 2.146 1.990 2.311 . 0 0 "[ . 1 . 2]" 1
10 1 7 PHE HB2 1 8 LEU H 3.360 . 4.920 4.222 4.161 4.325 . 0 0 "[ . 1 . 2]" 1
11 1 7 PHE HB3 1 8 LEU H 3.360 . 4.920 3.207 2.940 4.340 . 0 0 "[ . 1 . 2]" 1
12 1 5 VAL HB 1 8 LEU H 3.080 . 4.360 3.053 2.781 3.515 . 0 0 "[ . 1 . 2]" 1
13 1 4 ALA MB 1 5 VAL H 2.710 . 3.620 2.561 2.449 2.739 . 0 0 "[ . 1 . 2]" 1
14 1 6 GLN H 1 6 GLN HG2 3.650 . 5.500 3.486 2.153 4.630 . 0 0 "[ . 1 . 2]" 1
15 1 6 GLN H 1 6 GLN HG3 3.650 . 5.500 3.467 2.202 4.472 . 0 0 "[ . 1 . 2]" 1
16 1 5 VAL MG2 1 8 LEU H 3.650 . 5.500 4.368 4.202 4.692 . 0 0 "[ . 1 . 2]" 1
17 1 2 THR MG 1 4 ALA H 3.395 . 4.990 4.197 4.032 4.421 . 0 0 "[ . 1 . 2]" 1
18 1 2 THR MG 1 3 VAL H 2.940 . 4.080 3.642 3.555 3.711 . 0 0 "[ . 1 . 2]" 1
19 1 3 VAL H 1 4 ALA MB 3.310 . 4.820 4.098 3.956 4.322 . 0 0 "[ . 1 . 2]" 1
20 1 3 VAL HB 1 4 ALA H 2.615 . 3.430 2.873 2.603 3.087 . 0 0 "[ . 1 . 2]" 1
21 1 2 THR HB 1 4 ALA H 2.695 . 3.590 2.681 2.451 2.930 . 0 0 "[ . 1 . 2]" 1
22 1 2 THR HB 1 5 VAL H 3.275 . 4.750 3.364 3.255 3.469 . 0 0 "[ . 1 . 2]" 1
23 1 2 THR H 1 5 VAL HB 3.225 . 4.650 3.849 3.503 4.308 . 0 0 "[ . 1 . 2]" 1
24 1 2 THR H 1 8 LEU HB3 3.650 . 5.500 3.148 2.727 3.637 . 0 0 "[ . 1 . 2]" 1
25 1 2 THR H 1 8 LEU HB2 3.650 . 5.500 4.674 4.384 5.113 . 0 0 "[ . 1 . 2]" 1
26 1 2 THR MG 1 5 VAL H 3.310 . 4.820 3.932 3.876 4.049 . 0 0 "[ . 1 . 2]" 1
27 1 7 PHE QD 1 8 LEU QD 2.780 . 3.760 3.590 3.383 3.799 0.039 18 0 "[ . 1 . 2]" 1
28 1 5 VAL MG1 1 7 PHE QD 3.360 . 4.920 2.199 2.021 2.976 . 0 0 "[ . 1 . 2]" 1
29 1 5 VAL MG2 1 7 PHE QD 3.360 . 4.920 4.277 4.053 4.965 0.045 18 0 "[ . 1 . 2]" 1
30 1 7 PHE HZ 1 8 LEU QD 3.115 . 4.430 4.458 4.434 4.473 0.043 4 0 "[ . 1 . 2]" 1
31 1 8 LEU H 1 8 LEU QD 3.210 . 4.620 3.771 3.703 3.816 . 0 0 "[ . 1 . 2]" 1
32 1 5 VAL MG1 1 8 LEU H 3.650 . 5.500 1.922 1.801 2.218 . 0 0 "[ . 1 . 2]" 1
33 1 7 PHE QE 1 8 LEU QD 2.610 . 3.420 3.213 3.047 3.390 . 0 0 "[ . 1 . 2]" 1
34 1 5 VAL MG2 1 7 PHE QE 3.575 . 5.350 5.205 4.183 5.398 0.048 11 0 "[ . 1 . 2]" 1
35 1 7 PHE HA 1 7 PHE QD 3.650 . 5.500 3.109 2.891 3.774 . 0 0 "[ . 1 . 2]" 1
36 1 2 THR H 1 8 LEU QD 3.385 . 4.970 4.313 3.803 4.707 . 0 0 "[ . 1 . 2]" 1
37 1 5 VAL MG1 1 7 PHE QE 3.575 . 5.350 3.608 2.693 3.881 . 0 0 "[ . 1 . 2]" 1
38 1 2 THR HA 1 2 THR MG 2.745 . 3.690 2.387 2.355 2.427 . 0 0 "[ . 1 . 2]" 1
39 1 3 VAL HA 1 3 VAL MG1 2.755 . 3.710 2.415 2.365 2.459 . 0 0 "[ . 1 . 2]" 1
40 1 3 VAL HA 1 3 VAL MG2 2.755 . 3.710 2.433 2.360 2.501 . 0 0 "[ . 1 . 2]" 1
41 1 5 VAL HA 1 5 VAL MG1 2.725 . 3.650 2.388 2.359 2.422 . 0 0 "[ . 1 . 2]" 1
42 1 5 VAL HA 1 5 VAL MG2 2.725 . 3.650 2.489 2.416 2.545 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU HA 1 8 LEU HG 2.985 . 4.170 3.054 2.992 3.162 . 0 0 "[ . 1 . 2]" 1
44 1 8 LEU HA 1 8 LEU QD 2.385 . 2.970 2.063 2.031 2.085 . 0 0 "[ . 1 . 2]" 1
45 1 4 ALA H 1 5 VAL H 2.495 . 3.190 2.425 2.305 2.522 . 0 0 "[ . 1 . 2]" 1
46 1 3 VAL H 1 4 ALA H 2.840 . 3.880 2.358 2.211 2.544 . 0 0 "[ . 1 . 2]" 1
47 1 2 THR HG1 1 4 ALA H 2.530 . 3.260 3.305 3.279 3.348 0.088 9 0 "[ . 1 . 2]" 1
48 1 2 THR HG1 1 3 VAL H 3.225 . 4.650 3.961 3.680 4.275 . 0 0 "[ . 1 . 2]" 1
49 1 2 THR H 1 5 VAL QG 3.620 . 5.440 4.090 3.889 4.301 . 0 0 "[ . 1 . 2]" 1
50 1 2 THR H 1 8 LEU QB 3.315 . 4.830 3.100 2.701 3.564 . 0 0 "[ . 1 . 2]" 1
51 1 3 VAL H 1 3 VAL QG 2.835 . 3.870 2.161 2.016 2.308 . 0 0 "[ . 1 . 2]" 1
52 1 3 VAL QG 1 4 ALA H 3.145 . 4.490 3.368 3.212 3.462 . 0 0 "[ . 1 . 2]" 1
53 1 4 ALA H 1 5 VAL QG 3.330 . 4.860 4.248 4.108 4.422 . 0 0 "[ . 1 . 2]" 1
54 1 5 VAL H 1 5 VAL QG 2.685 . 3.570 2.721 2.606 2.824 . 0 0 "[ . 1 . 2]" 1
55 1 5 VAL HA 1 5 VAL QG 2.320 . 2.840 2.169 2.131 2.195 . 0 0 "[ . 1 . 2]" 1
56 1 5 VAL QG 1 7 PHE QD 2.870 . 3.940 2.192 2.016 2.954 . 0 0 "[ . 1 . 2]" 1
57 1 5 VAL QG 1 7 PHE QE 2.905 . 4.010 3.544 2.665 3.792 . 0 0 "[ . 1 . 2]" 1
58 1 5 VAL QG 1 7 PHE HZ 3.620 . 5.440 5.064 3.024 5.486 0.046 6 0 "[ . 1 . 2]" 1
59 1 5 VAL QG 1 8 LEU H 2.940 . 4.080 1.920 1.800 2.214 0.000 17 0 "[ . 1 . 2]" 1
60 1 7 PHE QB 1 8 LEU H 2.985 . 4.170 3.084 2.883 3.860 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU H 1 8 LEU QB 2.515 . 3.230 2.306 2.241 2.377 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU QB 1 8 LEU HG 2.125 . 2.450 2.365 2.349 2.376 . 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 7
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.611
_Distance_constraint_stats_list.Viol_max 0.013
_Distance_constraint_stats_list.Viol_rms 0.0014
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0076
_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 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 0.031 0.013 12 0 "[ . 1 . 2]"
1 6 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LEU 0.031 0.013 12 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 GLY N 1 6 GLN O 0.000 . 3.300 3.017 2.823 3.138 . 0 0 "[ . 1 . 2]" 2
2 1 2 THR H 1 5 VAL O 0.000 . 2.300 1.995 1.864 2.139 . 0 0 "[ . 1 . 2]" 2
3 1 2 THR N 1 5 VAL O 0.000 . 3.300 2.919 2.834 3.043 . 0 0 "[ . 1 . 2]" 2
4 1 2 THR OG1 1 5 VAL H 0.000 . 2.300 1.989 1.916 2.133 . 0 0 "[ . 1 . 2]" 2
5 1 2 THR OG1 1 5 VAL N 0.000 . 3.300 2.894 2.824 3.030 . 0 0 "[ . 1 . 2]" 2
6 1 5 VAL O 1 8 LEU H 0.000 . 2.300 2.164 2.036 2.313 0.013 12 0 "[ . 1 . 2]" 2
7 1 5 VAL O 1 8 LEU N 0.000 . 3.300 2.988 2.858 3.161 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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