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 |
|
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570191 |
2mfo   |
19556 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mfo
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 35
_Distance_constraint_stats_list.Viol_count 65
_Distance_constraint_stats_list.Viol_total 122.334
_Distance_constraint_stats_list.Viol_max 1.357
_Distance_constraint_stats_list.Viol_rms 0.1592
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0350
_Distance_constraint_stats_list.Viol_average_violations_only 0.1882
_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 6.166 1.357 6 5 "[*- *+ * 1]"
1 2 PHE 0.151 0.031 5 0 "[ . 1]"
1 3 GLN 1.153 0.418 6 0 "[ . 1]"
1 5 THR 7.019 1.357 6 5 "[*- *+ * 1]"
1 6 THR 1.143 0.287 1 0 "[ . 1]"
1 7 PRO 1.172 0.418 6 0 "[ . 1]"
1 8 GLY 1.420 0.559 8 1 "[ . + 1]"
1 9 ASN 2.564 0.916 3 1 "[ + . 1]"
1 10 SER 0.000 0.000 . 0 "[ . 1]"
1 12 GLY 0.000 0.000 . 0 "[ . 1]"
1 13 VAL 0.000 0.000 . 0 "[ . 1]"
1 14 GLY 1.858 0.916 3 1 "[ + . 1]"
1 15 HIS 1.420 0.559 8 1 "[ . + 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 ALA H1 1 5 THR HA 3.690 . 5.392 5.744 3.204 6.749 1.357 6 5 "[*- *+ * 1]" 1
2 1 1 ALA HA 1 2 PHE H 2.745 . 3.687 3.366 2.379 3.582 . 0 0 "[ . 1]" 1
3 1 2 PHE H 1 2 PHE HB2 3.178 . 4.440 2.851 2.393 3.627 . 0 0 "[ . 1]" 1
4 1 2 PHE HA 1 3 GLN H 2.169 . 2.757 2.759 2.622 2.788 0.031 5 0 "[ . 1]" 1
5 1 3 GLN H 1 3 GLN QG 2.632 . 3.498 2.681 1.826 3.267 0.104 6 0 "[ . 1]" 1
6 1 3 GLN H 1 3 GLN QG 3.312 . 4.683 2.532 1.826 3.204 0.115 6 0 "[ . 1]" 1
7 1 3 GLN HB2 1 3 GLN QG . . 2.603 2.192 2.145 2.323 . 0 0 "[ . 1]" 1
8 1 3 GLN HB2 1 5 THR H 3.441 . 4.921 4.426 3.622 5.000 0.079 5 0 "[ . 1]" 1
9 1 3 GLN QG 1 5 THR H 2.825 . 3.822 3.055 2.204 3.769 . 0 0 "[ . 1]" 1
10 1 3 GLN QG 1 7 PRO HB2 3.530 . 5.087 4.750 4.015 5.505 0.418 6 0 "[ . 1]" 1
11 1 3 GLN QG 1 7 PRO HD3 3.691 . 5.394 3.180 2.185 4.497 . 0 0 "[ . 1]" 1
12 1 3 GLN QG 1 7 PRO HG3 2.374 . 3.079 2.243 1.795 3.050 . 0 0 "[ . 1]" 1
13 1 5 THR H 1 5 THR HB 3.295 . 4.652 4.062 4.021 4.084 . 0 0 "[ . 1]" 1
14 1 5 THR H 1 5 THR MG 2.478 . 3.245 2.727 2.614 2.812 . 0 0 "[ . 1]" 1
15 1 5 THR HA 1 6 THR H 2.131 . 2.699 2.671 2.144 2.986 0.287 1 0 "[ . 1]" 1
16 1 5 THR HB 1 5 THR MG 2.916 . 3.979 1.896 1.891 1.900 . 0 0 "[ . 1]" 1
17 1 5 THR HB 1 6 THR H 2.778 . 3.743 2.552 1.765 3.585 0.048 7 0 "[ . 1]" 1
18 1 6 THR H 1 6 THR MG 2.349 . 3.039 2.525 1.887 3.121 0.082 1 0 "[ . 1]" 1
19 1 6 THR HA 1 7 PRO HD3 2.903 . 3.956 2.156 1.782 2.668 0.068 8 0 "[ . 1]" 1
20 1 7 PRO HA 1 14 GLY H 2.182 . 6.000 4.798 3.613 5.406 . 0 0 "[ . 1]" 1
21 1 7 PRO HG3 1 15 HIS H 3.017 . 4.155 4.206 4.089 4.276 0.121 9 0 "[ . 1]" 1
22 1 8 GLY H 1 8 GLY HA2 2.703 . 3.616 2.425 2.302 2.909 . 0 0 "[ . 1]" 1
23 1 8 GLY H 1 8 GLY HA2 2.548 . 3.359 2.331 2.188 2.846 . 0 0 "[ . 1]" 1
24 1 8 GLY H 1 15 HIS HA 2.347 . 3.035 2.769 2.417 3.095 0.060 1 0 "[ . 1]" 1
25 1 8 GLY HA2 1 9 ASN H 2.331 . 3.010 2.746 2.182 3.371 0.361 3 0 "[ . 1]" 1
26 1 8 GLY HA2 1 15 HIS H 3.350 . 4.753 4.753 4.318 5.312 0.559 8 1 "[ . + 1]" 1
27 1 9 ASN H 1 9 ASN HB2 3.197 . 4.474 3.554 3.019 4.119 . 0 0 "[ . 1]" 1
28 1 9 ASN H 1 9 ASN HB3 2.863 . 3.888 3.576 2.964 4.145 0.257 8 0 "[ . 1]" 1
29 1 9 ASN H 1 14 GLY HA3 2.631 . 3.496 3.267 2.215 4.412 0.916 3 1 "[ + . 1]" 1
30 1 9 ASN HB2 1 10 SER H 4.000 . 6.000 4.447 4.108 4.660 . 0 0 "[ . 1]" 1
31 1 10 SER H 1 10 SER QB 3.551 . 5.127 2.730 2.558 3.174 . 0 0 "[ . 1]" 1
32 1 12 GLY H 1 13 VAL HA 2.803 . 6.000 4.877 4.418 5.523 . 0 0 "[ . 1]" 1
33 1 13 VAL H 1 13 VAL HB 3.053 . 4.218 3.151 2.517 3.658 . 0 0 "[ . 1]" 1
34 1 13 VAL H 1 14 GLY HA3 2.753 . 6.000 4.641 4.003 5.057 . 0 0 "[ . 1]" 1
35 1 14 GLY H 1 14 GLY HA3 2.307 . 2.972 2.828 2.438 2.953 . 0 0 "[ . 1]" 1
stop_
save_
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