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 |
|
|
391819 |
1plx   |
5914 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1plx
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 46
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 2675.159
_Distance_constraint_stats_list.Viol_max 1.071
_Distance_constraint_stats_list.Viol_rms 0.0718
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0091
_Distance_constraint_stats_list.Viol_average_violations_only 0.3715
_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 TYR 33.439 1.071 74 17 "[ . 1 . 2 * . 3 .* 4 . 5 . *6***-.*** 7 * +* ****]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]"
1 3 GLY 33.439 1.071 74 17 "[ . 1 . 2 * . 3 .* 4 . 5 . *6***-.*** 7 * +* ****]"
1 4 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]"
1 5 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]"
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 TYR HA 1 1 TYR QD 4.000 . 4.000 2.575 2.142 2.936 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
2 1 1 TYR HA 1 1 TYR QE 5.700 . 5.700 4.425 4.287 4.484 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
3 1 1 TYR HA 1 2 GLY H 2.800 . 2.800 2.526 2.449 2.558 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
4 1 1 TYR HA 1 3 GLY H 4.300 . 4.300 3.611 3.068 4.316 0.016 67 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
5 1 1 TYR HA 1 4 PHE H 4.800 . 4.800 4.306 3.536 4.702 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
6 1 1 TYR HA 1 4 PHE QD 6.000 . 6.000 3.648 1.950 4.645 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
7 1 1 TYR HA 1 4 PHE QE 6.000 . 6.000 2.984 1.954 5.352 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
8 1 1 TYR QB 1 2 GLY H 3.300 . 3.300 2.967 2.933 2.986 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
9 1 1 TYR QB 1 3 GLY H 4.400 . 4.400 4.817 4.584 5.471 1.071 74 17 "[ . 1 . 2 * . 3 .* 4 . 5 . *6***-.*** 7 * +* ****]" 1
10 1 1 TYR QD 1 2 GLY H 5.800 . 5.800 2.627 2.207 2.845 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
11 1 1 TYR QD 1 2 GLY QA 5.100 . 5.100 3.257 2.969 3.731 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
12 1 1 TYR QD 1 3 GLY H 6.000 . 6.000 4.297 3.968 4.956 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
13 1 1 TYR QD 1 4 PHE H 6.000 . 6.000 5.231 4.312 5.367 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
14 1 1 TYR QE 1 2 GLY H 6.000 . 6.000 3.638 3.565 3.755 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
15 1 1 TYR QE 1 2 GLY QA 5.400 . 5.400 4.292 4.116 4.309 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
16 1 1 TYR QE 1 3 GLY H 6.000 . 6.000 4.749 4.139 5.361 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
17 1 1 TYR QE 1 5 MET ME 6.000 . 6.000 3.193 1.887 4.456 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
18 1 1 TYR QE 1 5 MET QG 6.000 . 6.000 4.369 2.913 4.778 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
19 1 2 GLY H 1 2 GLY QA 2.700 . 2.700 2.374 2.189 2.470 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
20 1 2 GLY H 1 3 GLY H 3.900 . 3.900 2.248 1.947 3.045 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
21 1 2 GLY H 1 4 PHE H 6.000 . 6.000 3.816 3.234 4.238 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
22 1 2 GLY QA 1 4 PHE QE 5.300 . 5.300 3.925 2.906 4.221 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
23 1 3 GLY H 1 4 PHE QB 5.100 . 5.100 4.224 3.529 4.550 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
24 1 3 GLY H 1 4 PHE QD 6.000 . 6.000 3.123 2.079 3.805 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
25 1 3 GLY H 1 4 PHE QE 6.000 . 6.000 3.935 3.390 4.908 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
26 1 3 GLY QA 1 5 MET H 4.200 . 4.200 3.739 3.456 3.788 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
27 1 4 PHE H 1 4 PHE QB 3.200 . 3.200 2.775 2.275 2.907 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
28 1 4 PHE H 1 4 PHE QD 4.500 . 4.500 2.438 1.865 2.806 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
29 1 4 PHE H 1 4 PHE QE 5.900 . 5.900 3.866 3.673 4.417 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
30 1 4 PHE H 1 5 MET QB 5.800 . 5.800 4.670 4.100 5.119 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
31 1 4 PHE H 1 5 MET ME 6.000 . 6.000 4.298 2.105 5.008 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
32 1 4 PHE H 1 5 MET QG 4.700 . 4.700 3.627 3.228 4.195 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
33 1 4 PHE HA 1 5 MET H 3.600 . 3.600 3.507 3.473 3.528 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
34 1 4 PHE QB 1 5 MET H 3.700 . 3.700 3.337 3.303 3.406 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
35 1 4 PHE QD 1 5 MET H 5.600 . 5.600 2.644 2.257 3.052 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
36 1 4 PHE QD 1 5 MET QB 6.000 . 6.000 3.235 2.074 4.417 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
37 1 4 PHE QD 1 5 MET ME 6.000 . 6.000 3.836 2.250 4.456 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
38 1 4 PHE QD 1 5 MET QG 5.500 . 5.500 2.785 1.909 4.211 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
39 1 4 PHE QE 1 5 MET H 6.000 . 6.000 3.746 3.580 4.192 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
40 1 4 PHE QE 1 5 MET ME 6.000 . 6.000 2.701 1.843 4.150 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
41 1 4 PHE QE 1 5 MET QG 5.700 . 5.700 2.639 1.984 4.262 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
42 1 4 PHE HZ 1 5 MET ME 6.000 . 6.000 3.188 1.842 4.835 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
43 1 4 PHE HZ 1 5 MET QG 6.000 . 6.000 3.708 2.703 5.197 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
44 1 5 MET H 1 5 MET HA 3.000 . 3.000 2.873 2.832 2.944 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
45 1 5 MET H 1 5 MET QB 3.700 . 3.700 2.692 2.312 2.910 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
46 1 5 MET H 1 5 MET QG 3.200 . 3.200 2.042 1.871 2.481 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
stop_
save_
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