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 |
|
|
623164 |
6b35   |
30347 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6b35
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 36
_Distance_constraint_stats_list.Viol_total 4.348
_Distance_constraint_stats_list.Viol_max 0.103
_Distance_constraint_stats_list.Viol_rms 0.0091
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0151
_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 5 ASN 0.191 0.103 1 0 "[ . ]"
1 6 LYS 0.000 0.000 . 0 "[ . ]"
1 7 TYR 0.003 0.003 3 0 "[ . ]"
1 8 VAL 0.153 0.103 1 0 "[ . ]"
1 9 ORN 0.000 0.000 . 0 "[ . ]"
1 10 LEU 0.342 0.065 5 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 8 VAL H 1 8 VAL HA 2.900 2.300 3.500 2.955 2.929 2.983 . 0 0 "[ . ]" 1
2 1 7 TYR HA 1 7 TYR HB3 2.400 . 2.900 2.419 2.360 2.457 . 0 0 "[ . ]" 1
3 1 7 TYR HA 1 7 TYR HB2 2.900 2.300 3.500 3.032 3.023 3.042 . 0 0 "[ . ]" 1
4 1 7 TYR HA 1 8 VAL H 3.100 2.500 3.700 3.548 3.423 3.617 . 0 0 "[ . ]" 1
5 1 6 LYS HA 1 7 TYR H 3.000 2.400 3.600 3.450 3.319 3.572 . 0 0 "[ . ]" 1
6 1 6 LYS H 1 6 LYS HA 2.700 2.200 3.200 2.828 2.766 2.876 . 0 0 "[ . ]" 1
7 1 5 ASN HA 1 6 LYS H 2.400 . 2.900 2.672 2.589 2.840 . 0 0 "[ . ]" 1
8 1 5 ASN H 1 5 ASN HA 2.900 2.300 3.500 2.996 2.988 3.005 . 0 0 "[ . ]" 1
9 1 7 TYR HB3 1 8 VAL H 3.600 2.900 4.300 3.911 3.682 4.303 0.003 3 0 "[ . ]" 1
10 1 7 TYR HB2 1 8 VAL H 3.000 2.400 3.600 2.822 2.400 3.426 . 8 0 "[ . ]" 1
11 1 8 VAL H 1 8 VAL QG 2.800 2.200 3.400 2.840 2.211 3.151 . 0 0 "[ . ]" 1
12 1 8 VAL H 1 8 VAL HB 2.900 2.300 3.500 2.543 2.295 3.024 0.005 1 0 "[ . ]" 1
13 1 5 ASN H 1 5 ASN HB3 3.700 3.000 4.400 3.163 2.996 3.682 0.004 6 0 "[ . ]" 1
14 1 5 ASN H 1 5 ASN HB2 3.300 2.600 4.000 3.646 2.590 3.850 0.010 8 0 "[ . ]" 1
15 1 10 LEU H 1 10 LEU QB 2.600 2.100 3.100 2.405 2.220 2.576 . 0 0 "[ . ]" 1
16 1 5 ASN H 1 8 VAL HB 4.500 3.600 5.400 4.285 3.677 5.369 . 0 0 "[ . ]" 1
17 1 5 ASN H 1 9 ORN HA 4.000 3.200 4.800 3.753 3.470 4.139 . 0 0 "[ . ]" 1
18 1 10 LEU H 1 10 LEU HA 2.400 . 2.900 2.916 2.913 2.919 0.019 6 0 "[ . ]" 1
19 1 7 TYR HB2 1 7 TYR QD 2.400 . 2.900 2.351 2.310 2.385 . 0 0 "[ . ]" 1
20 1 7 TYR HB3 1 7 TYR QD 2.500 . 3.000 2.593 2.495 2.713 . 0 0 "[ . ]" 1
21 1 5 ASN HD21 1 8 VAL QG 3.600 2.900 4.300 3.344 2.797 4.052 0.103 1 0 "[ . ]" 1
22 1 5 ASN HB2 1 5 ASN HD21 4.100 3.300 4.900 3.768 3.486 3.966 . 0 0 "[ . ]" 1
23 1 5 ASN HA 1 5 ASN HB3 2.600 2.100 3.100 2.486 2.436 2.656 . 0 0 "[ . ]" 1
24 1 5 ASN HA 1 5 ASN HB2 2.500 . 3.000 2.524 2.409 3.009 0.009 8 0 "[ . ]" 1
25 1 8 VAL HA 1 8 VAL HB 2.700 2.200 3.200 2.876 2.545 3.039 . 0 0 "[ . ]" 1
26 1 9 ORN HA 1 9 ORN HB2 3.000 2.400 3.600 2.884 2.567 3.064 . 0 0 "[ . ]" 1
27 1 10 LEU HA 1 10 LEU QB 2.300 . 2.800 2.511 2.443 2.535 . 0 0 "[ . ]" 1
28 1 10 LEU HA 1 10 LEU MD1 2.500 . 3.000 2.210 2.051 2.286 . 0 0 "[ . ]" 1
29 1 10 LEU HA 1 10 LEU MD2 2.900 2.300 3.500 2.764 2.287 3.565 0.065 5 0 "[ . ]" 1
30 1 8 VAL HA 1 8 VAL QG 2.400 . 2.900 2.128 2.112 2.157 . 0 0 "[ . ]" 1
31 1 7 TYR HA 1 7 TYR QD 2.500 . 3.000 2.604 2.299 2.844 . 0 0 "[ . ]" 1
32 1 5 ASN HB2 1 5 ASN HD22 2.800 2.200 3.400 2.844 2.194 3.306 0.006 2 0 "[ . ]" 1
33 1 9 ORN HB2 1 10 LEU H 3.700 3.000 4.400 4.135 4.056 4.235 . 0 0 "[ . ]" 1
34 1 5 ASN H 1 8 VAL H 4.000 3.200 4.800 3.261 3.191 3.399 0.009 4 0 "[ . ]" 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 2
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 0.584
_Distance_constraint_stats_list.Viol_max 0.015
_Distance_constraint_stats_list.Viol_rms 0.0054
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0081
_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 ASN 0.073 0.015 3 0 "[ . ]"
1 8 VAL 0.073 0.015 3 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 5 ASN N 1 8 VAL C 2.850 . 4.000 4.007 3.996 4.015 0.015 3 0 "[ . ]" 2
2 1 5 ASN H 1 8 VAL O 1.900 . 2.000 1.917 1.832 2.010 0.010 3 0 "[ . ]" 2
stop_
save_
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