Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
596445 | 2n6h RC | 25764 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n6h
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 34
_Distance_constraint_stats_list.Viol_count 65
_Distance_constraint_stats_list.Viol_total 193.791
_Distance_constraint_stats_list.Viol_max 1.051
_Distance_constraint_stats_list.Viol_rms 0.1890
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0570
_Distance_constraint_stats_list.Viol_average_violations_only 0.2981
_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 GLU 2.241 0.564 2 3 "[ + . *-]"
1 3 ARG 2.234 0.564 2 3 "[ + . *-]"
1 5 TYR 3.683 0.953 5 4 "[ - *+* 1]"
1 6 GLU 8.967 1.051 10 8 "[ -**** **+]"
1 7 LYS 0.172 0.172 7 0 "[ . 1]"
1 10 VAL 5.923 0.999 3 6 "[**+ * -* 1]"
1 11 GLN 5.780 0.999 3 6 "[**+ * -* 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 2 GLU HA 1 2 GLU QB 4.100 2.200 5.500 2.287 2.175 2.383 0.025 8 0 "[ . 1]" 1
2 1 2 GLU H 1 2 GLU HA 2.700 . 3.700 2.816 2.287 2.975 . 0 0 "[ . 1]" 1
3 1 2 GLU HA 1 3 ARG H 2.200 . 3.000 2.744 2.133 3.564 0.564 2 3 "[ + . *-]" 1
4 1 2 GLU QB 1 2 GLU QG 2.000 . 2.700 2.072 2.016 2.109 . 0 0 "[ . 1]" 1
5 1 2 GLU H 1 2 GLU QB 2.300 . 3.100 2.784 2.227 3.298 0.198 9 0 "[ . 1]" 1
6 1 3 ARG H 1 3 ARG HA 2.900 . 3.900 2.850 2.748 2.957 . 0 0 "[ . 1]" 1
7 1 3 ARG QB 1 3 ARG HE 4.700 . 6.300 2.605 1.736 3.861 0.064 8 0 "[ . 1]" 1
8 1 3 ARG H 1 3 ARG QB 3.100 . 4.200 2.519 2.175 2.868 . 0 0 "[ . 1]" 1
9 1 3 ARG H 1 3 ARG QD 2.800 . 5.000 3.166 1.657 4.360 0.143 7 0 "[ . 1]" 1
10 1 3 ARG HE 1 3 ARG QG 2.800 . 5.000 2.578 2.074 3.308 . 0 0 "[ . 1]" 1
11 1 3 ARG H 1 3 ARG QG 3.100 . 4.200 2.744 1.860 4.019 0.140 10 0 "[ . 1]" 1
12 1 5 TYR HA 1 5 TYR QB 3.400 2.200 3.600 2.217 2.171 2.447 0.029 5 0 "[ . 1]" 1
13 1 5 TYR HA 1 5 TYR QD 4.400 2.800 6.000 3.506 2.310 3.660 0.490 6 0 "[ . 1]" 1
14 1 5 TYR QB 1 5 TYR QD 3.000 . 3.800 2.163 2.130 2.292 . 0 0 "[ . 1]" 1
15 1 6 GLU HA 1 6 GLU QG 2.600 . 3.500 2.734 2.388 3.296 . 0 0 "[ . 1]" 1
16 1 6 GLU H 1 6 GLU HA 2.800 . 3.800 2.833 2.464 2.987 . 0 0 "[ . 1]" 1
17 1 6 GLU H 1 6 GLU QG 2.400 . 3.300 3.719 2.522 4.351 1.051 10 7 "[ ** -* **+]" 1
18 1 7 LYS HA 1 7 LYS QB 3.600 2.300 4.900 2.345 2.128 2.405 0.172 7 0 "[ . 1]" 1
19 1 7 LYS H 1 7 LYS HA 2.200 . 3.000 2.955 2.917 2.970 . 0 0 "[ . 1]" 1
20 1 7 LYS QB 1 7 LYS QG 1.900 . 2.600 2.078 1.996 2.111 . 0 0 "[ . 1]" 1
21 1 7 LYS H 1 7 LYS QB 2.600 . 3.500 2.553 2.364 3.181 . 0 0 "[ . 1]" 1
22 1 7 LYS H 1 7 LYS QG 2.500 . 5.000 3.603 2.654 4.188 . 0 0 "[ . 1]" 1
23 1 10 VAL HA 1 10 VAL HB 2.900 . 3.900 2.619 2.415 3.029 . 0 0 "[ . 1]" 1
24 1 10 VAL HA 1 10 VAL MG1 2.400 . 3.200 2.847 2.247 3.257 0.057 2 0 "[ . 1]" 1
25 1 10 VAL H 1 10 VAL HA 2.400 . 3.200 2.932 2.826 2.976 . 0 0 "[ . 1]" 1
26 1 10 VAL HB 1 10 VAL QG 3.100 . 4.200 1.902 1.893 1.917 0.107 4 0 "[ . 1]" 1
27 1 10 VAL H 1 10 VAL HB 2.500 . 5.000 3.170 2.515 3.995 . 0 0 "[ . 1]" 1
28 1 10 VAL H 1 10 VAL MG1 2.600 . 5.000 2.795 1.920 3.877 . 0 0 "[ . 1]" 1
29 1 10 VAL H 1 11 GLN HA 2.200 . 3.000 2.243 2.127 2.526 . 0 0 "[ . 1]" 1
30 1 11 GLN H 1 11 GLN HA 2.600 . 3.500 2.912 2.813 2.975 . 0 0 "[ . 1]" 1
31 1 11 GLN H 1 11 GLN QB 2.700 . 3.000 2.844 2.318 3.404 0.404 3 0 "[ . 1]" 1
32 1 11 GLN H 1 11 GLN QG 3.200 2.100 4.300 3.310 2.237 4.460 0.160 9 0 "[ . 1]" 1
33 1 10 VAL H 1 11 GLN QG 2.500 . 3.500 3.790 2.149 4.499 0.999 3 6 "[**+ * -* 1]" 1
34 1 5 TYR QD 1 6 GLU HA 2.500 . 3.500 3.473 2.680 4.453 0.953 5 4 "[ - *+* 1]" 1
stop_
save_