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 |
|
|
590662 |
2moc   |
19933 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2moc
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 199
_Distance_constraint_stats_list.Viol_total 139.733
_Distance_constraint_stats_list.Viol_max 0.194
_Distance_constraint_stats_list.Viol_rms 0.0276
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0351
_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 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.868 0.044 18 0 "[ . 1 . 2]"
1 4 ALA 3.855 0.194 13 0 "[ . 1 . 2]"
1 5 SER 4.453 0.194 13 0 "[ . 1 . 2]"
1 6 GLN 1.552 0.044 18 0 "[ . 1 . 2]"
1 7 PHE 0.245 0.008 9 0 "[ . 1 . 2]"
1 8 PHE 0.226 0.011 20 0 "[ . 1 . 2]"
1 9 GLY 0.149 0.008 9 0 "[ . 1 . 2]"
1 10 LEU 1.397 0.041 12 0 "[ . 1 . 2]"
1 11 MET 0.433 0.018 10 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 THR HA 1 2 GLY H . . 3.500 3.131 2.766 3.497 . 0 0 "[ . 1 . 2]" 1
2 1 1 THR H1 1 2 GLY H . . 2.800 2.359 1.967 2.798 . 0 0 "[ . 1 . 2]" 1
3 1 3 LYS H 1 3 LYS QB . . 3.500 2.275 2.058 2.634 . 0 0 "[ . 1 . 2]" 1
4 1 3 LYS H 1 3 LYS QD . . 5.000 3.920 2.497 4.834 . 0 0 "[ . 1 . 2]" 1
5 1 3 LYS H 1 3 LYS QG . . 4.500 3.102 2.162 4.068 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLY H 1 3 LYS H . . 2.800 2.504 2.109 2.765 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 4 ALA H . . 2.800 2.421 2.329 2.525 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS HA 1 4 ALA H . . 3.500 3.429 3.427 3.430 . 0 0 "[ . 1 . 2]" 1
9 1 4 ALA H 1 4 ALA HA . . 3.000 2.904 2.903 2.905 . 0 0 "[ . 1 . 2]" 1
10 1 5 SER H 1 5 SER HA . . 3.000 2.898 2.897 2.900 . 0 0 "[ . 1 . 2]" 1
11 1 5 SER H 1 5 SER HB2 . . 3.500 2.540 2.158 3.007 . 0 0 "[ . 1 . 2]" 1
12 1 5 SER H 1 5 SER HB3 . . 3.800 2.924 2.267 3.615 . 0 0 "[ . 1 . 2]" 1
13 1 4 ALA HA 1 5 SER H . . 2.800 2.993 2.992 2.994 0.194 13 0 "[ . 1 . 2]" 1
14 1 3 LYS HA 1 5 SER H . . 4.000 3.368 3.367 3.370 . 0 0 "[ . 1 . 2]" 1
15 1 6 GLN HA 1 6 GLN HB2 . . 2.700 2.461 2.391 2.518 . 0 0 "[ . 1 . 2]" 1
16 1 6 GLN HA 1 6 GLN HB3 . . 2.700 2.435 2.382 2.507 . 0 0 "[ . 1 . 2]" 1
17 1 6 GLN H 1 6 GLN HA . . 3.000 2.824 2.822 2.827 . 0 0 "[ . 1 . 2]" 1
18 1 5 SER H 1 6 GLN H . . 2.800 2.358 2.357 2.359 . 0 0 "[ . 1 . 2]" 1
19 1 5 SER HA 1 6 GLN H . . 3.500 3.530 3.529 3.531 0.031 9 0 "[ . 1 . 2]" 1
20 1 4 ALA HA 1 6 GLN H . . 4.000 3.969 3.968 3.970 . 0 0 "[ . 1 . 2]" 1
21 1 3 LYS HA 1 6 GLN H . . 4.500 4.543 4.542 4.544 0.044 18 0 "[ . 1 . 2]" 1
22 1 7 PHE H 1 7 PHE QB . . 3.500 2.115 2.052 2.253 . 0 0 "[ . 1 . 2]" 1
23 1 7 PHE H 1 7 PHE QR . . 5.000 3.309 2.137 4.122 . 0 0 "[ . 1 . 2]" 1
24 1 6 GLN H 1 7 PHE H . . 2.800 2.578 2.571 2.585 . 0 0 "[ . 1 . 2]" 1
25 1 6 GLN HA 1 7 PHE H . . 3.500 3.461 3.460 3.462 . 0 0 "[ . 1 . 2]" 1
26 1 5 SER HA 1 7 PHE H . . 4.000 3.984 3.974 3.990 . 0 0 "[ . 1 . 2]" 1
27 1 4 ALA HA 1 7 PHE H . . 4.500 3.392 3.383 3.404 . 0 0 "[ . 1 . 2]" 1
28 1 8 PHE H 1 8 PHE QB . . 3.500 2.138 2.054 2.321 . 0 0 "[ . 1 . 2]" 1
29 1 8 PHE H 1 8 PHE QR . . 5.000 3.426 2.705 4.124 . 0 0 "[ . 1 . 2]" 1
30 1 7 PHE H 1 8 PHE H . . 2.800 2.600 2.599 2.602 . 0 0 "[ . 1 . 2]" 1
31 1 7 PHE HA 1 8 PHE H . . 3.500 3.497 3.496 3.498 . 0 0 "[ . 1 . 2]" 1
32 1 6 GLN HA 1 8 PHE H . . 4.000 4.001 4.000 4.002 0.002 3 0 "[ . 1 . 2]" 1
33 1 5 SER HA 1 8 PHE H . . 4.500 3.586 3.577 3.595 . 0 0 "[ . 1 . 2]" 1
34 1 8 PHE H 1 9 GLY H . . 2.800 2.558 2.557 2.560 . 0 0 "[ . 1 . 2]" 1
35 1 8 PHE HA 1 9 GLY H . . 3.500 3.480 3.478 3.480 . 0 0 "[ . 1 . 2]" 1
36 1 7 PHE HA 1 9 GLY H . . 4.000 4.007 4.007 4.008 0.008 9 0 "[ . 1 . 2]" 1
37 1 9 GLY H 1 10 LEU H . . 2.800 2.499 2.498 2.500 . 0 0 "[ . 1 . 2]" 1
38 1 10 LEU H 1 10 LEU HA . . 2.800 2.840 2.838 2.841 0.041 12 0 "[ . 1 . 2]" 1
39 1 10 LEU H 1 10 LEU QB . . 3.800 2.070 2.033 2.223 . 0 0 "[ . 1 . 2]" 1
40 1 10 LEU H 1 10 LEU QD . . 5.000 3.255 2.574 3.719 . 0 0 "[ . 1 . 2]" 1
41 1 8 PHE HA 1 10 LEU H . . 4.000 4.010 4.009 4.011 0.011 20 0 "[ . 1 . 2]" 1
42 1 7 PHE HA 1 10 LEU H . . 4.500 3.412 3.411 3.414 . 0 0 "[ . 1 . 2]" 1
43 1 6 GLN HA 1 10 LEU H . . 5.000 5.003 5.002 5.004 0.004 8 0 "[ . 1 . 2]" 1
44 1 11 MET H 1 11 MET HA . . 3.000 2.866 2.829 2.891 . 0 0 "[ . 1 . 2]" 1
45 1 11 MET H 1 11 MET QG . . 4.500 3.399 2.104 4.010 . 0 0 "[ . 1 . 2]" 1
46 1 11 MET H 1 11 MET HG2 . . 5.000 4.066 2.158 4.662 . 0 0 "[ . 1 . 2]" 1
47 1 11 MET H 1 11 MET QB . . 3.500 2.209 2.054 2.656 . 0 0 "[ . 1 . 2]" 1
48 1 11 MET H 1 11 MET HB2 . . 4.000 2.404 2.074 3.617 . 0 0 "[ . 1 . 2]" 1
49 1 10 LEU H 1 11 MET H . . 2.800 2.560 2.559 2.561 . 0 0 "[ . 1 . 2]" 1
50 1 10 LEU HA 1 11 MET H . . 3.500 3.517 3.516 3.518 0.018 10 0 "[ . 1 . 2]" 1
51 1 8 PHE HA 1 11 MET H . . 4.500 3.638 3.637 3.640 . 0 0 "[ . 1 . 2]" 1
52 1 7 PHE HA 1 11 MET H . . 5.000 5.005 5.004 5.006 0.006 2 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 1
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 1999.648
_Distance_constraint_stats_list.Viol_max 5.000
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 4.9991
_Distance_constraint_stats_list.Viol_average_violations_only 4.9991
_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 6 GLN 99.982 5.000 20 20 [********-**********+]
1 9 GLY 99.982 5.000 20 20 [********-**********+]
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 6 GLN N 1 9 GLY O . . 3.200 8.199 8.197 8.200 5.000 20 20 [********-**********+] 2
stop_
save_
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