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 |
|
|
370711 |
1bzb   |
4261 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bzb
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 16
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 28.250
_Distance_constraint_stats_list.Viol_max 0.706
_Distance_constraint_stats_list.Viol_rms 0.0937
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0177
_Distance_constraint_stats_list.Viol_average_violations_only 0.4036
_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 CYS 0.586 0.235 5 0 "[ . 1]"
1 4 LEU 0.000 0.000 . 0 "[ . 1]"
1 5 SER 2.239 0.706 5 3 "[ + * -]"
1 6 THR 0.000 0.000 . 0 "[ . 1]"
1 7 CYS 0.586 0.235 5 0 "[ . 1]"
1 8 VAL 2.239 0.706 5 3 "[ + * -]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 11 LYS 0.000 0.000 . 0 "[ . 1]"
1 12 LEU 0.000 0.000 . 0 "[ . 1]"
1 14 GLN 0.000 0.000 . 0 "[ . 1]"
1 15 GLU 0.000 0.000 . 0 "[ . 1]"
1 17 HIS 0.000 0.000 . 0 "[ . 1]"
1 18 LYS 0.000 0.000 . 0 "[ . 1]"
1 19 LEU 0.000 0.000 . 0 "[ . 1]"
1 20 GLN 0.000 0.000 . 0 "[ . 1]"
1 22 TYR 0.000 0.000 . 0 "[ . 1]"
1 23 PRO 0.000 0.000 . 0 "[ . 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 4 LEU HA 1 7 CYS QB . . 4.800 2.966 2.346 4.579 . 0 0 "[ . 1]" 1
2 1 14 GLN HA 1 17 HIS QB . . 3.800 2.650 2.483 2.855 . 0 0 "[ . 1]" 1
3 1 1 CYS HA 1 7 CYS QB . . 3.800 2.899 2.212 4.035 0.235 5 0 "[ . 1]" 1
4 1 19 LEU HA 1 22 TYR QB . . 6.000 3.992 2.494 5.275 . 0 0 "[ . 1]" 1
5 1 22 TYR QD 1 23 PRO HD2 . . 6.000 4.556 3.357 5.419 . 0 0 "[ . 1]" 1
6 1 22 TYR QB 1 23 PRO HD2 . . 6.000 3.717 2.792 4.392 . 0 0 "[ . 1]" 1
7 1 8 VAL HA 1 11 LYS QB . . 3.800 2.672 2.408 2.917 . 0 0 "[ . 1]" 1
8 1 5 SER HA 1 8 VAL HB . . 3.800 3.476 2.512 4.506 0.706 5 3 "[ + * -]" 1
9 1 11 LYS HA 1 14 GLN QG . . 6.000 4.477 2.941 5.209 . 0 0 "[ . 1]" 1
10 1 11 LYS HA 1 14 GLN QB . . 3.800 2.825 2.505 3.260 . 0 0 "[ . 1]" 1
11 1 15 GLU HA 1 18 LYS QB . . 4.800 2.711 2.516 2.971 . 0 0 "[ . 1]" 1
12 1 12 LEU HA 1 15 GLU QB . . 3.800 2.551 2.370 2.861 . 0 0 "[ . 1]" 1
13 1 6 THR HA 1 9 LEU QB . . 3.900 2.847 2.321 3.608 . 0 0 "[ . 1]" 1
14 1 19 LEU HA 1 19 LEU HG . . 3.800 3.617 2.921 3.702 . 0 0 "[ . 1]" 1
15 1 18 LYS HA 1 18 LYS QG . . 3.800 2.619 2.243 3.108 . 0 0 "[ . 1]" 1
16 1 17 HIS HA 1 20 GLN QB . . 3.800 2.747 2.352 3.096 . 0 0 "[ . 1]" 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 10
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 2.170
_Distance_constraint_stats_list.Viol_max 0.142
_Distance_constraint_stats_list.Viol_rms 0.0154
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0723
_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 5 SER 0.000 0.000 . 0 "[ . 1]"
1 6 THR 0.000 0.000 . 0 "[ . 1]"
1 7 CYS 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.142 0.142 9 0 "[ . 1]"
1 9 LEU 0.057 0.057 9 0 "[ . 1]"
1 10 GLY 0.018 0.018 8 0 "[ . 1]"
1 11 LYS 0.000 0.000 . 0 "[ . 1]"
1 12 LEU 0.142 0.142 9 0 "[ . 1]"
1 13 SER 0.057 0.057 9 0 "[ . 1]"
1 14 GLN 0.018 0.018 8 0 "[ . 1]"
1 15 GLU 0.000 0.000 . 0 "[ . 1]"
1 16 LEU 0.000 0.000 . 0 "[ . 1]"
1 18 LYS 0.000 0.000 . 0 "[ . 1]"
1 19 LEU 0.000 0.000 . 0 "[ . 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 15 GLU O 1 19 LEU N . 2.800 3.300 3.112 3.000 3.231 . 0 0 "[ . 1]" 2
2 1 14 GLN O 1 18 LYS N . 2.800 3.300 2.919 2.871 3.094 . 0 0 "[ . 1]" 2
3 1 12 LEU O 1 16 LEU N . 2.800 3.300 2.993 2.949 3.040 . 0 0 "[ . 1]" 2
4 1 11 LYS O 1 15 GLU N . 2.800 3.300 2.987 2.889 3.161 . 0 0 "[ . 1]" 2
5 1 10 GLY O 1 14 GLN N . 2.800 3.300 2.996 2.919 3.318 0.018 8 0 "[ . 1]" 2
6 1 9 LEU O 1 13 SER N . 2.800 3.300 3.030 2.910 3.357 0.057 9 0 "[ . 1]" 2
7 1 8 VAL O 1 12 LEU N . 2.800 3.300 3.056 2.956 3.442 0.142 9 0 "[ . 1]" 2
8 1 7 CYS O 1 11 LYS N . 2.800 3.300 2.928 2.890 2.948 . 0 0 "[ . 1]" 2
9 1 6 THR O 1 10 GLY N . 2.800 3.300 2.982 2.889 3.291 . 0 0 "[ . 1]" 2
10 1 5 SER O 1 9 LEU N . 2.800 3.300 3.069 2.954 3.297 . 0 0 "[ . 1]" 2
stop_
save_
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