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 |
|
|
628700 |
6civ   |
30414 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6civ
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 70
_Distance_constraint_stats_list.Viol_count 109
_Distance_constraint_stats_list.Viol_total 224.385
_Distance_constraint_stats_list.Viol_max 0.519
_Distance_constraint_stats_list.Viol_rms 0.0349
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0080
_Distance_constraint_stats_list.Viol_average_violations_only 0.1029
_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 4 ARG 0.460 0.152 18 0 "[ . 1 . 2]"
1 5 ARG 0.689 0.152 18 0 "[ . 1 . 2]"
1 6 GLN 0.005 0.005 17 0 "[ . 1 . 2]"
1 8 SER 0.583 0.080 5 0 "[ . 1 . 2]"
1 9 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 THR 2.964 0.131 5 0 "[ . 1 . 2]"
1 11 GLU 8.018 0.236 12 0 "[ . 1 . 2]"
1 12 PHE 1.508 0.109 4 0 "[ . 1 . 2]"
1 13 TYR 1.686 0.519 13 1 "[ . 1 + . 2]"
1 14 HIS 0.799 0.222 14 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 14 HIS H 1 14 HIS HA 2.821 . 3.816 2.738 2.260 2.909 . 0 0 "[ . 1 . 2]" 1
2 1 12 PHE HB3 1 12 PHE QD 2.567 . 3.390 2.537 2.377 2.640 . 0 0 "[ . 1 . 2]" 1
3 1 12 PHE HB2 1 12 PHE QD 2.228 . 2.849 2.287 2.259 2.393 . 0 0 "[ . 1 . 2]" 1
4 1 12 PHE H 1 12 PHE HB2 2.647 . 3.523 2.509 2.406 2.594 . 0 0 "[ . 1 . 2]" 1
5 1 12 PHE H 1 12 PHE HB3 3.126 . 4.348 3.650 3.612 3.678 . 0 0 "[ . 1 . 2]" 1
6 1 14 HIS H 1 14 HIS HB3 3.689 . 5.390 3.444 2.476 4.090 . 0 0 "[ . 1 . 2]" 1
7 1 14 HIS H 1 14 HIS HB2 3.384 . 4.816 2.945 2.368 3.899 . 0 0 "[ . 1 . 2]" 1
8 1 5 ARG HA 1 5 ARG HB2 2.706 . 3.622 2.637 2.405 3.029 . 0 0 "[ . 1 . 2]" 1
9 1 5 ARG HA 1 5 ARG HB3 2.929 . 4.002 2.742 2.370 3.034 . 0 0 "[ . 1 . 2]" 1
10 1 5 ARG H 1 5 ARG HB2 2.679 . 3.576 2.984 2.429 3.678 0.102 15 0 "[ . 1 . 2]" 1
11 1 6 GLN H 1 6 GLN HG3 3.634 . 5.285 3.450 2.182 4.748 . 0 0 "[ . 1 . 2]" 1
12 1 6 GLN H 1 6 GLN HB3 3.202 . 4.483 3.173 2.441 4.097 . 0 0 "[ . 1 . 2]" 1
13 1 6 GLN H 1 6 GLN HB2 2.914 . 3.975 2.890 2.342 3.847 . 0 0 "[ . 1 . 2]" 1
14 1 10 THR H 1 10 THR HB 2.742 . 3.681 3.058 2.554 3.632 . 0 0 "[ . 1 . 2]" 1
15 1 10 THR H 1 10 THR MG 2.726 . 3.655 3.338 2.432 3.754 0.099 19 0 "[ . 1 . 2]" 1
16 1 13 TYR H 1 13 TYR HB2 3.063 . 4.235 2.713 2.369 3.638 . 0 0 "[ . 1 . 2]" 1
17 1 13 TYR H 1 13 TYR HB3 2.674 . 3.568 3.102 2.473 4.087 0.519 13 1 "[ . 1 + . 2]" 1
18 1 11 GLU H 1 11 GLU HA 2.677 . 3.573 2.854 2.844 2.863 . 0 0 "[ . 1 . 2]" 1
19 1 11 GLU H 1 11 GLU HB3 2.652 . 3.531 2.453 2.335 2.587 . 0 0 "[ . 1 . 2]" 1
20 1 11 GLU H 1 11 GLU HB2 2.565 . 3.388 3.604 3.577 3.624 0.236 12 0 "[ . 1 . 2]" 1
21 1 11 GLU H 1 11 GLU HG2 2.450 . 3.200 2.425 2.186 2.694 . 0 0 "[ . 1 . 2]" 1
22 1 11 GLU H 1 11 GLU HG3 2.780 . 3.746 3.579 3.416 3.791 0.045 4 0 "[ . 1 . 2]" 1
23 1 8 SER H 1 8 SER HB3 3.309 . 4.677 2.930 2.428 3.464 . 0 0 "[ . 1 . 2]" 1
24 1 8 SER H 1 8 SER HB2 3.079 . 4.264 3.400 2.553 4.022 . 0 0 "[ . 1 . 2]" 1
25 1 11 GLU HA 1 12 PHE H 2.530 . 3.330 3.405 3.377 3.439 0.109 4 0 "[ . 1 . 2]" 1
26 1 8 SER HA 1 9 MET H 2.662 . 3.548 2.175 2.108 2.223 . 0 0 "[ . 1 . 2]" 1
27 1 8 SER HB3 1 9 MET H 3.514 . 5.057 4.231 4.158 4.393 . 0 0 "[ . 1 . 2]" 1
28 1 8 SER HB2 1 9 MET H 3.664 . 5.343 3.507 2.942 4.163 . 0 0 "[ . 1 . 2]" 1
29 1 13 TYR HA 1 14 HIS H 2.642 . 3.515 2.544 2.114 3.517 0.002 9 0 "[ . 1 . 2]" 1
30 1 9 MET HA 1 10 THR H 2.908 . 3.965 3.378 3.282 3.489 . 0 0 "[ . 1 . 2]" 1
31 1 13 TYR HB2 1 14 HIS H 3.148 . 4.387 4.004 2.535 4.609 0.222 14 0 "[ . 1 . 2]" 1
32 1 13 TYR HB3 1 14 HIS H 3.451 . 4.940 3.785 1.920 4.428 0.042 18 0 "[ . 1 . 2]" 1
33 1 12 PHE HB3 1 13 TYR H 3.222 . 4.520 3.977 3.156 4.450 . 0 0 "[ . 1 . 2]" 1
34 1 12 PHE HB2 1 13 TYR H 3.136 . 4.365 3.137 1.987 4.313 . 0 0 "[ . 1 . 2]" 1
35 1 8 SER HB2 1 10 THR H 3.142 . 4.376 3.337 2.556 4.249 . 0 0 "[ . 1 . 2]" 1
36 1 8 SER HB2 1 11 GLU H 3.346 . 4.745 4.333 4.256 4.625 . 0 0 "[ . 1 . 2]" 1
37 1 11 GLU HG2 1 12 PHE H 2.948 . 4.034 2.788 2.527 3.056 . 0 0 "[ . 1 . 2]" 1
38 1 11 GLU HB2 1 12 PHE H 3.295 . 4.652 4.166 4.063 4.300 . 0 0 "[ . 1 . 2]" 1
39 1 11 GLU HG3 1 12 PHE H 3.184 . 4.451 3.036 2.913 3.269 . 0 0 "[ . 1 . 2]" 1
40 1 10 THR MG 1 11 GLU H 3.557 . 5.138 4.214 3.945 4.452 . 0 0 "[ . 1 . 2]" 1
41 1 11 GLU HG3 1 12 PHE QE 3.403 . 4.850 3.644 3.351 4.027 . 0 0 "[ . 1 . 2]" 1
42 1 11 GLU HG2 1 12 PHE QE 3.587 . 5.196 3.409 3.055 3.770 . 0 0 "[ . 1 . 2]" 1
43 1 11 GLU HG2 1 12 PHE QD 3.572 . 5.167 3.226 2.734 3.695 . 0 0 "[ . 1 . 2]" 1
44 1 12 PHE HB3 1 12 PHE QE 3.482 . 4.998 4.443 4.401 4.474 . 0 0 "[ . 1 . 2]" 1
45 1 13 TYR HB2 1 13 TYR QD 2.852 . 3.869 2.418 2.274 2.572 . 0 0 "[ . 1 . 2]" 1
46 1 13 TYR HB3 1 13 TYR QD 2.869 . 3.898 2.433 2.291 2.758 . 0 0 "[ . 1 . 2]" 1
47 1 10 THR H 1 11 GLU H 2.792 . 3.767 2.479 2.401 2.568 . 0 0 "[ . 1 . 2]" 1
48 1 12 PHE H 1 13 TYR H 2.669 . 3.559 2.459 2.125 3.280 . 0 0 "[ . 1 . 2]" 1
49 1 9 MET H 1 10 THR H 3.350 . 4.752 2.503 2.371 2.586 . 0 0 "[ . 1 . 2]" 1
50 1 10 THR HA 1 11 GLU H 2.505 . 3.289 3.367 3.299 3.420 0.131 5 0 "[ . 1 . 2]" 1
51 1 11 GLU HB3 1 12 PHE H 3.268 . 4.603 3.971 3.760 4.092 . 0 0 "[ . 1 . 2]" 1
52 1 10 THR HA 1 10 THR MG 2.616 . 3.472 2.252 2.146 2.343 . 0 0 "[ . 1 . 2]" 1
53 1 11 GLU HA 1 11 GLU HB2 2.476 . 3.242 2.357 2.311 2.407 . 0 0 "[ . 1 . 2]" 1
54 1 11 GLU HA 1 11 GLU HB3 2.537 . 3.342 2.555 2.477 2.640 . 0 0 "[ . 1 . 2]" 1
55 1 11 GLU HA 1 11 GLU HG3 3.258 . 4.585 3.667 3.572 3.768 . 0 0 "[ . 1 . 2]" 1
56 1 11 GLU HA 1 11 GLU HG2 3.235 . 4.543 3.804 3.758 3.858 . 0 0 "[ . 1 . 2]" 1
57 1 10 THR HA 1 10 THR HB 2.466 . 3.226 2.837 2.496 3.022 . 0 0 "[ . 1 . 2]" 1
58 1 5 ARG HB2 1 6 GLN H 3.507 . 5.045 4.035 2.663 4.629 . 0 0 "[ . 1 . 2]" 1
59 1 5 ARG HB3 1 6 GLN H 3.508 . 5.046 3.760 1.965 4.657 0.005 17 0 "[ . 1 . 2]" 1
60 1 8 SER HB3 1 10 THR H 2.433 . 3.173 2.794 2.770 2.817 . 0 0 "[ . 1 . 2]" 1
61 1 5 ARG HA 1 5 ARG QG 3.497 . 5.026 2.704 2.404 3.359 . 0 0 "[ . 1 . 2]" 1
62 1 4 ARG HB2 1 5 ARG H 2.548 . 3.359 2.872 2.381 3.511 0.152 18 0 "[ . 1 . 2]" 1
63 1 4 ARG HG2 1 5 ARG H 3.116 . 4.329 3.029 1.905 3.962 . 0 0 "[ . 1 . 2]" 1
64 1 4 ARG H 1 4 ARG HA 2.052 . 2.578 2.190 1.968 2.542 . 0 0 "[ . 1 . 2]" 1
65 1 5 ARG HA 1 6 GLN H 2.331 . 3.010 2.451 2.057 2.805 . 0 0 "[ . 1 . 2]" 1
66 1 8 SER HB3 1 11 GLU H 2.486 . 3.259 3.100 2.779 3.339 0.080 5 0 "[ . 1 . 2]" 1
67 1 9 MET QB 1 10 THR H 2.908 . 3.965 3.197 2.734 3.823 . 0 0 "[ . 1 . 2]" 1
68 1 6 GLN HB2 1 6 GLN QG 2.623 . 3.483 2.352 2.316 2.436 . 0 0 "[ . 1 . 2]" 1
69 1 6 GLN HB3 1 6 GLN QG 2.537 . 3.341 2.281 2.148 2.364 . 0 0 "[ . 1 . 2]" 1
70 1 9 MET H 1 9 MET QB 2.806 . 3.790 2.355 2.228 2.514 . 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 6
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 439.099
_Distance_constraint_stats_list.Viol_max 1.266
_Distance_constraint_stats_list.Viol_rms 0.3486
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1830
_Distance_constraint_stats_list.Viol_average_violations_only 0.2744
_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 8 SER 1.184 0.088 1 0 "[ . 1 . 2]"
1 9 MET 0.423 0.074 11 0 "[ . 1 . 2]"
1 10 THR 20.348 1.266 16 15 "[***** *** * *+*-**]"
1 11 GLU 18.620 1.266 16 15 "[***** *** * *+*-**]"
1 12 PHE 0.423 0.074 11 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 SER O 1 11 GLU H 1.800 . 2.300 2.333 2.175 2.388 0.088 1 0 "[ . 1 . 2]" 2
2 1 8 SER O 1 11 GLU N 2.800 2.800 3.300 3.266 3.047 3.347 0.047 1 0 "[ . 1 . 2]" 2
3 1 10 THR H 1 10 THR OG1 1.800 . 2.300 2.425 2.100 2.669 0.369 19 0 "[ . 1 . 2]" 2
4 1 10 THR OG1 1 11 GLU N 2.800 2.800 3.300 4.172 3.594 4.566 1.266 16 15 "[***** *** * *+*-**]" 2
5 1 9 MET O 1 12 PHE H 1.800 . 2.300 2.315 2.239 2.374 0.074 11 0 "[ . 1 . 2]" 2
6 1 9 MET O 1 12 PHE N 2.800 2.800 3.300 3.205 3.098 3.317 0.017 11 0 "[ . 1 . 2]" 2
stop_
save_
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