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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627209 |
5xht   |
36075 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xht
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 24
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 188.590
_Distance_constraint_stats_list.Viol_max 0.399
_Distance_constraint_stats_list.Viol_rms 0.0702
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0196
_Distance_constraint_stats_list.Viol_average_violations_only 0.2300
_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 2 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLU 2.897 0.202 20 0 "[ . 1 . 2]"
1 8 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 TRP 0.223 0.223 16 0 "[ . 1 . 2]"
1 10 THR 0.223 0.223 16 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ALA 0.634 0.325 14 0 "[ . 1 . 2]"
1 41 ALA 0.705 0.325 14 0 "[ . 1 . 2]"
1 42 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 VAL 4.961 0.399 7 0 "[ . 1 . 2]"
1 44 THR 4.890 0.399 7 0 "[ . 1 . 2]"
1 47 ALA 0.714 0.354 13 0 "[ . 1 . 2]"
1 49 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 TRP 0.714 0.354 13 0 "[ . 1 . 2]"
1 57 TYR 0.000 0.000 . 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 2 MET HA 1 2 MET ME . . 4.340 3.482 2.517 4.160 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 3 CYS H . . 3.540 2.153 2.140 2.242 . 0 0 "[ . 1 . 2]" 1
3 1 3 CYS HA 1 23 VAL MG2 . . 4.010 1.938 1.781 2.027 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS HA 1 24 PHE HA . . 4.010 3.154 2.409 3.734 . 0 0 "[ . 1 . 2]" 1
5 1 5 VAL HA 1 5 VAL MG2 . . 3.380 2.329 2.266 2.437 . 0 0 "[ . 1 . 2]" 1
6 1 7 GLU HA 1 7 GLU HG3 . . 3.660 3.698 2.957 3.862 0.202 20 0 "[ . 1 . 2]" 1
7 1 7 GLU HA 1 8 VAL H . . 3.870 2.547 2.373 3.241 . 0 0 "[ . 1 . 2]" 1
8 1 8 VAL HA 1 8 VAL MG2 . . 3.560 3.021 2.881 3.109 . 0 0 "[ . 1 . 2]" 1
9 1 8 VAL HA 1 9 TRP H . . 3.220 2.175 2.140 2.233 . 0 0 "[ . 1 . 2]" 1
10 1 9 TRP HA 1 10 THR H . . 2.820 2.392 2.222 3.043 0.223 16 0 "[ . 1 . 2]" 1
11 1 10 THR HA 1 10 THR MG . . 3.650 2.125 1.980 2.450 . 0 0 "[ . 1 . 2]" 1
12 1 13 SER H 1 13 SER HA . . 3.020 2.807 2.693 2.924 . 0 0 "[ . 1 . 2]" 1
13 1 19 VAL HA 1 19 VAL MG1 . . 3.230 2.509 2.162 3.138 . 0 0 "[ . 1 . 2]" 1
14 1 29 LEU HA 1 35 ILE H . . 4.800 4.169 3.403 4.625 . 0 0 "[ . 1 . 2]" 1
15 1 30 ARG HA 1 33 GLY H . . 4.010 3.603 3.014 3.956 . 0 0 "[ . 1 . 2]" 1
16 1 35 ILE HA 1 35 ILE MD . . 4.450 3.839 3.465 4.126 . 0 0 "[ . 1 . 2]" 1
17 1 35 ILE HA 1 35 ILE MG . . 3.330 2.356 2.040 3.168 . 0 0 "[ . 1 . 2]" 1
18 1 40 ALA HA 1 41 ALA H . . 3.010 2.601 2.149 3.335 0.325 14 0 "[ . 1 . 2]" 1
19 1 41 ALA HA 1 43 VAL QG . . 4.290 3.683 2.431 4.361 0.071 9 0 "[ . 1 . 2]" 1
20 1 42 GLU HA 1 43 VAL H . . 3.230 2.642 2.226 3.025 . 0 0 "[ . 1 . 2]" 1
21 1 43 VAL HA 1 44 THR HB . . 4.380 4.611 4.151 4.779 0.399 7 0 "[ . 1 . 2]" 1
22 1 47 ALA HA 1 53 TRP HB3 . . 5.380 4.934 4.073 5.734 0.354 13 0 "[ . 1 . 2]" 1
23 1 49 THR HA 1 49 THR MG . . 3.120 2.146 1.975 2.605 . 0 0 "[ . 1 . 2]" 1
24 1 57 TYR HA 1 57 TYR QD . . 3.780 2.998 2.371 3.662 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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