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 |
|
|
622128 |
5j7j   |
30062 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5j7j
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 91
_Distance_constraint_stats_list.Viol_total 234.336
_Distance_constraint_stats_list.Viol_max 1.944
_Distance_constraint_stats_list.Viol_rms 0.6613
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6102
_Distance_constraint_stats_list.Viol_average_violations_only 0.6438
_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 55 VAL 0.572 0.165 2 0 "[ ]"
1 63 ILE 8.639 1.935 2 4 [-+**]
1 124 MET 11.284 1.500 1 4 [+*-*]
1 136 VAL 0.933 0.263 4 0 "[ ]"
1 141 PHE 23.276 1.944 2 4 [*+-*]
1 144 MET 10.451 1.613 4 4 [***+]
1 147 ALA 0.043 0.043 2 0 "[ ]"
2 3 CYS 10.126 1.935 2 4 [-+**]
2 4 LEU 0.723 0.241 4 0 "[ ]"
2 5 CYS 0.233 0.098 2 0 "[ ]"
2 6 ILE 1.263 0.273 4 0 "[ ]"
2 7 VAL 1.314 0.241 4 0 "[ ]"
2 8 THR 0.519 0.125 4 0 "[ ]"
2 9 THR 0.520 0.138 2 0 "[ ]"
2 10 LYS 0.708 0.192 4 0 "[ ]"
2 11 LYS 0.286 0.125 4 0 "[ ]"
2 12 TYR 46.117 1.944 2 4 [*+-*]
2 13 ARG 0.117 0.048 1 0 "[ ]"
2 15 GLN 0.043 0.043 2 0 "[ ]"
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 55 VAL MG2 2 3 CYS HG 2.000 . 2.000 2.143 2.112 2.165 0.165 2 0 "[ ]" 1
2 1 63 ILE HB 2 3 CYS HG 2.000 . 2.000 3.784 3.640 3.935 1.935 2 4 [-+**] 1
3 1 63 ILE MD 2 3 CYS HG 2.000 . 2.000 2.073 2.039 2.115 0.115 4 0 "[ ]" 1
4 1 63 ILE QG 2 3 CYS HG 2.000 . 2.000 2.141 2.125 2.155 0.155 1 0 "[ ]" 1
5 1 63 ILE MG 2 3 CYS HG 2.000 . 2.000 2.162 2.115 2.245 0.245 4 0 "[ ]" 1
6 1 124 MET CE 2 12 TYR CD1 2.000 . 2.000 3.391 3.331 3.500 1.500 1 4 [+**-] 1
7 1 124 MET CE 2 12 TYR CE1 2.000 . 2.000 3.141 3.118 3.156 1.156 2 4 [*+-*] 1
8 1 124 MET CG 2 12 TYR HH 2.000 . 2.000 2.290 2.249 2.332 0.332 4 0 "[ ]" 1
9 1 136 VAL QG 2 12 TYR OH 2.000 . 2.000 2.233 2.181 2.263 0.263 4 0 "[ ]" 1
10 1 141 PHE CD2 2 12 TYR CD2 2.000 . 2.000 3.701 3.432 3.823 1.823 3 4 [*-+*] 1
11 1 141 PHE CD2 2 12 TYR CE2 2.000 . 2.000 3.770 3.506 3.899 1.899 2 4 [-+**] 1
12 1 141 PHE CE2 2 12 TYR CD2 2.000 . 2.000 2.960 2.916 3.027 1.027 2 4 [*+-*] 1
13 1 141 PHE CE2 2 12 TYR CE2 2.000 . 2.000 3.387 3.099 3.944 1.944 2 4 [-+**] 1
14 1 144 MET CE 2 12 TYR CD2 2.000 . 2.000 3.221 3.194 3.246 1.246 3 4 [**+-] 1
15 1 144 MET CE 2 12 TYR CE2 2.000 . 2.000 3.392 3.276 3.613 1.613 4 4 [*-*+] 1
16 1 147 ALA O 2 15 GLN QE 2.000 . 2.000 2.004 1.987 2.043 0.043 2 0 "[ ]" 1
17 2 3 CYS HA 2 6 ILE HB 0.000 . 2.500 2.729 2.703 2.773 0.273 4 0 "[ ]" 1
18 2 4 LEU HA 2 7 VAL HB 0.000 . 2.500 2.681 2.608 2.741 0.241 4 0 "[ ]" 1
19 2 5 CYS HA 2 8 THR HB 0.000 . 2.500 2.557 2.496 2.598 0.098 2 0 "[ ]" 1
20 2 6 ILE HA 2 9 THR HB 0.000 . 2.500 2.587 2.563 2.638 0.138 2 0 "[ ]" 1
21 2 7 VAL HA 2 10 LYS QB 0.000 . 2.500 2.648 2.587 2.692 0.192 4 0 "[ ]" 1
22 2 8 THR HA 2 11 LYS QB 0.000 . 2.500 2.571 2.520 2.625 0.125 4 0 "[ ]" 1
23 2 9 THR HA 2 12 TYR QB 0.000 . 2.500 2.543 2.509 2.604 0.104 2 0 "[ ]" 1
24 2 10 LYS HA 2 13 ARG QB 0.000 . 2.500 2.526 2.488 2.548 0.048 1 0 "[ ]" 1
stop_
save_
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