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 |
|
|
602091 |
2n3x   |
25659 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n3x
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 52
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 240.412
_Distance_constraint_stats_list.Viol_max 1.342
_Distance_constraint_stats_list.Viol_rms 0.1467
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0462
_Distance_constraint_stats_list.Viol_average_violations_only 0.2701
_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 MET 1.060 0.268 6 0 "[ . 1]"
1 11 ALA 0.000 0.000 . 0 "[ . 1]"
1 12 MET 1.996 0.389 5 0 "[ . 1]"
1 13 MET 1.996 0.389 5 0 "[ . 1]"
1 14 ALA 0.000 0.000 . 0 "[ . 1]"
1 16 ALA 0.000 0.000 . 0 "[ . 1]"
1 17 GLN 10.376 1.342 9 7 "[* * **- +*]"
1 18 ALA 2.634 0.300 3 0 "[ . 1]"
1 19 ALA 5.291 0.480 8 0 "[ . 1]"
1 20 LEU 0.028 0.028 8 0 "[ . 1]"
1 21 GLN 10.498 1.342 9 8 "[* * ****+-]"
1 24 TRP 0.000 0.000 . 0 "[ . 1]"
1 25 GLY 2.780 0.851 8 4 "[ .**+ -]"
1 26 MET 2.397 0.405 4 0 "[ . 1]"
1 27 MET 0.000 0.000 . 0 "[ . 1]"
1 28 GLY 0.000 0.000 . 0 "[ . 1]"
1 29 MET 3.707 0.405 4 0 "[ . 1]"
1 30 LEU 1.145 0.209 7 0 "[ . 1]"
1 31 ALA 2.249 0.407 4 0 "[ . 1]"
1 32 SER 0.000 0.000 . 0 "[ . 1]"
1 33 GLN 0.000 0.000 . 0 "[ . 1]"
1 34 GLN 0.819 0.407 4 0 "[ . 1]"
1 35 ASN 0.000 0.000 . 0 "[ . 1]"
1 36 GLN 0.018 0.018 4 0 "[ . 1]"
1 37 SER 0.000 0.000 . 0 "[ . 1]"
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 MET H1 1 1 MET HA 2.130 . 2.697 2.627 2.374 2.965 0.268 6 0 "[ . 1]" 1
2 1 11 ALA HA 1 14 ALA H 3.749 . 5.506 3.359 3.202 3.769 . 0 0 "[ . 1]" 1
3 1 12 MET H 1 13 MET H 1.971 . 2.457 2.657 2.489 2.846 0.389 5 0 "[ . 1]" 1
4 1 12 MET HA 1 13 MET H 4.364 . 6.745 3.535 3.508 3.563 . 0 0 "[ . 1]" 1
5 1 13 MET H 1 13 MET HA 2.819 . 3.812 2.825 2.800 2.840 . 0 0 "[ . 1]" 1
6 1 13 MET H 1 14 ALA H 6.270 . 11.185 2.591 2.536 2.687 . 0 0 "[ . 1]" 1
7 1 14 ALA H 1 16 ALA MB 4.223 . 6.452 4.397 4.373 4.428 . 0 0 "[ . 1]" 1
8 1 16 ALA H 1 20 LEU HB3 4.973 . 8.065 7.178 6.614 7.655 . 0 0 "[ . 1]" 1
9 1 16 ALA HA 1 17 GLN H 3.061 . 4.233 3.530 3.488 3.563 . 0 0 "[ . 1]" 1
10 1 16 ALA HA 1 19 ALA MB 2.557 . 3.374 2.840 2.429 3.101 . 0 0 "[ . 1]" 1
11 1 16 ALA MB 1 17 GLN H 3.923 . 5.847 2.520 2.395 2.715 . 0 0 "[ . 1]" 1
12 1 17 GLN H 1 21 GLN HA 4.390 . 6.800 7.572 7.173 8.142 1.342 9 7 "[* * **- +*]" 1
13 1 17 GLN HA 1 17 GLN QB 3.730 . 5.469 2.445 2.331 2.526 . 0 0 "[ . 1]" 1
14 1 17 GLN QB 1 19 ALA HA 4.183 . 6.370 6.636 6.561 6.850 0.480 8 0 "[ . 1]" 1
15 1 18 ALA HA 1 18 ALA MB 2.301 . 2.963 2.097 2.094 2.100 . 0 0 "[ . 1]" 1
16 1 18 ALA HA 1 21 GLN H 4.205 . 6.416 3.989 3.695 4.137 . 0 0 "[ . 1]" 1
17 1 18 ALA MB 1 19 ALA HA 2.410 . 3.136 3.399 3.358 3.436 0.300 3 0 "[ . 1]" 1
18 1 19 ALA H 1 20 LEU HA 5.178 . 8.530 4.977 4.906 5.077 . 0 0 "[ . 1]" 1
19 1 19 ALA H 1 20 LEU HB3 4.960 . 8.036 5.103 4.481 5.769 . 0 0 "[ . 1]" 1
20 1 19 ALA H 1 21 GLN HA 5.135 . 8.431 6.046 5.986 6.141 . 0 0 "[ . 1]" 1
21 1 20 LEU H 1 20 LEU HB3 4.007 . 6.014 3.054 2.624 3.507 . 0 0 "[ . 1]" 1
22 1 20 LEU H 1 21 GLN H 5.554 . 9.409 2.600 2.515 2.641 . 0 0 "[ . 1]" 1
23 1 20 LEU H 1 21 GLN HA 5.882 . 10.206 4.929 4.865 5.015 . 0 0 "[ . 1]" 1
24 1 20 LEU HA 1 20 LEU HB2 2.751 . 3.697 2.784 2.573 3.000 . 0 0 "[ . 1]" 1
25 1 20 LEU HA 1 20 LEU MD2 3.061 . 4.233 2.965 1.861 3.852 0.028 8 0 "[ . 1]" 1
26 1 20 LEU HB3 1 21 GLN H 4.130 . 6.262 3.644 3.328 4.023 . 0 0 "[ . 1]" 1
27 1 21 GLN HA 1 25 GLY HA3 1.959 . 2.439 2.680 2.257 3.290 0.851 8 4 "[ .**+ -]" 1
28 1 24 TRP H 1 25 GLY H 3.731 . 5.471 2.388 2.296 2.468 . 0 0 "[ . 1]" 1
29 1 25 GLY HA3 1 26 MET H 2.475 . 3.241 2.888 2.763 2.991 . 0 0 "[ . 1]" 1
30 1 26 MET H 1 27 MET HA 3.782 . 5.570 5.157 5.068 5.271 . 0 0 "[ . 1]" 1
31 1 26 MET HB2 1 29 MET HA 4.517 . 7.067 7.235 6.993 7.472 0.405 4 0 "[ . 1]" 1
32 1 26 MET QG 1 30 LEU HA 3.014 . 4.149 4.187 4.009 4.302 0.153 9 0 "[ . 1]" 1
33 1 27 MET H 1 29 MET H 4.696 . 7.453 4.041 3.907 4.117 . 0 0 "[ . 1]" 1
34 1 27 MET H 1 29 MET QB 7.041 . 13.237 4.947 4.742 5.123 . 0 0 "[ . 1]" 1
35 1 27 MET H 1 30 LEU HB3 4.766 . 7.605 5.439 5.141 6.672 . 0 0 "[ . 1]" 1
36 1 28 GLY QA 1 32 SER HA 4.562 . 7.163 5.277 5.208 5.323 . 0 0 "[ . 1]" 1
37 1 29 MET H 1 29 MET QB 2.634 . 3.501 2.509 2.220 2.565 . 0 0 "[ . 1]" 1
38 1 29 MET H 1 31 ALA HA 4.382 . 6.782 6.927 6.791 7.045 0.263 6 0 "[ . 1]" 1
39 1 29 MET HA 1 29 MET QB 2.218 . 2.833 2.332 2.312 2.388 . 0 0 "[ . 1]" 1
40 1 29 MET QB 1 30 LEU HA 2.727 . 3.657 3.704 3.638 3.866 0.209 7 0 "[ . 1]" 1
41 1 30 LEU HA 1 30 LEU HB2 2.981 . 4.092 2.547 2.441 3.014 . 0 0 "[ . 1]" 1
42 1 30 LEU HA 1 31 ALA H 3.201 . 4.482 3.530 3.498 3.543 . 0 0 "[ . 1]" 1
43 1 30 LEU HB2 1 34 GLN HA 12.428 . 31.734 7.903 7.235 8.735 . 0 0 "[ . 1]" 1
44 1 30 LEU HB3 1 33 GLN H 4.188 . 6.381 5.669 5.414 5.796 . 0 0 "[ . 1]" 1
45 1 31 ALA H 1 34 GLN HA 4.099 . 6.200 6.115 5.438 6.607 0.407 4 0 "[ . 1]" 1
46 1 31 ALA HA 1 33 GLN H 4.305 . 6.622 4.395 3.995 4.631 . 0 0 "[ . 1]" 1
47 1 34 GLN HA 1 34 GLN HB3 2.958 . 4.052 2.610 2.476 3.021 . 0 0 "[ . 1]" 1
48 1 34 GLN HB3 1 36 GLN HA 4.632 . 7.314 6.345 4.467 7.332 0.018 4 0 "[ . 1]" 1
49 1 35 ASN H 1 35 ASN HB2 2.276 . 2.924 2.558 2.272 2.802 . 0 0 "[ . 1]" 1
50 1 35 ASN H 1 35 ASN HB3 2.803 . 3.785 2.445 2.256 2.743 . 0 0 "[ . 1]" 1
51 1 35 ASN H 1 36 GLN H 2.479 . 3.247 2.474 2.380 2.551 . 0 0 "[ . 1]" 1
52 1 36 GLN H 1 37 SER H 2.623 . 3.483 2.542 2.313 2.650 . 0 0 "[ . 1]" 1
stop_
save_
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