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 |
|
|
623290 |
6b34   |
30346 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6b34
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 51
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 50.891
_Distance_constraint_stats_list.Viol_max 0.292
_Distance_constraint_stats_list.Viol_rms 0.0448
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0123
_Distance_constraint_stats_list.Viol_average_violations_only 0.0785
_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 BE2 0.040 0.015 4 0 "[ . ]"
1 3 PHE 1.506 0.121 8 0 "[ . ]"
1 5 ASN 2.609 0.292 8 0 "[ . ]"
1 6 GLN 1.113 0.221 3 0 "[ . ]"
1 7 TYR 0.632 0.221 3 0 "[ . ]"
1 8 VAL 0.111 0.054 5 0 "[ . ]"
1 9 ORN 0.057 0.028 9 0 "[ . ]"
1 10 LEU 0.354 0.051 1 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 H 1 8 VAL H 3.700 3.000 4.400 3.516 3.392 3.708 . 0 0 "[ . ]" 1
2 1 7 TYR H 1 7 TYR QD 3.000 2.400 3.600 2.600 2.461 2.758 . 0 0 "[ . ]" 1
3 1 7 TYR H 1 8 VAL H 2.600 2.100 3.100 2.195 2.135 2.255 . 0 0 "[ . ]" 1
4 1 7 TYR HA 1 8 VAL H 3.000 2.400 3.600 3.552 3.530 3.562 . 0 0 "[ . ]" 1
5 1 6 GLN HA 1 7 TYR H 2.900 2.300 3.500 3.513 3.506 3.525 0.025 8 0 "[ . ]" 1
6 1 8 VAL HA 1 9 ORN H 2.200 . 2.600 2.024 1.995 2.048 . 0 0 "[ . ]" 1
7 1 5 ASN H 1 9 ORN HA 3.900 3.100 4.700 3.266 3.099 3.591 0.001 7 0 "[ . ]" 1
8 1 6 GLN H 1 6 GLN HA 2.800 2.200 3.400 2.832 2.821 2.843 . 0 0 "[ . ]" 1
9 1 9 ORN HA 1 10 LEU H 2.300 . 2.800 2.175 2.115 2.225 . 0 0 "[ . ]" 1
10 1 9 ORN H 1 9 ORN HA 2.800 2.200 3.400 2.983 2.962 2.992 . 0 0 "[ . ]" 1
11 1 10 LEU H 1 10 LEU HA 2.400 . 2.900 2.931 2.927 2.936 0.036 6 0 "[ . ]" 1
12 1 5 ASN HA 1 6 GLN H 2.500 . 3.000 2.723 2.681 2.762 . 0 0 "[ . ]" 1
13 1 5 ASN H 1 5 ASN HA 2.900 2.300 3.500 2.982 2.947 3.001 . 0 0 "[ . ]" 1
14 1 3 PHE H 1 3 PHE HA 2.300 . 2.800 2.856 2.844 2.876 0.076 3 0 "[ . ]" 1
15 1 6 GLN HE22 1 6 GLN HG3 2.900 2.300 3.500 2.695 2.678 2.715 . 0 0 "[ . ]" 1
16 1 5 ASN HB3 1 5 ASN HD21 2.700 2.200 3.200 3.484 3.474 3.492 0.292 8 0 "[ . ]" 1
17 1 6 GLN HE22 1 6 GLN HG2 3.000 2.400 3.600 2.345 2.323 2.360 0.077 1 0 "[ . ]" 1
18 1 8 VAL H 1 8 VAL HB 2.700 2.200 3.200 2.643 2.565 2.709 . 0 0 "[ . ]" 1
19 1 5 ASN H 1 5 ASN HB3 3.100 2.500 3.700 3.205 2.982 3.427 . 0 0 "[ . ]" 1
20 1 8 VAL H 1 9 ORN H 3.400 2.700 4.100 4.064 3.960 4.128 0.028 9 0 "[ . ]" 1
21 1 3 PHE H 1 3 PHE HB3 2.700 2.200 3.200 2.533 2.436 2.668 . 0 0 "[ . ]" 1
22 1 2 BE2 H6 1 3 PHE H 2.400 . 2.900 1.934 1.885 2.036 0.015 4 0 "[ . ]" 1
23 1 8 VAL H 1 8 VAL HA 2.900 2.300 3.500 2.990 2.977 2.997 . 0 0 "[ . ]" 1
24 1 7 TYR HB2 1 8 VAL H 2.900 2.300 3.500 2.696 2.592 2.812 . 0 0 "[ . ]" 1
25 1 7 TYR HB3 1 8 VAL H 3.300 2.600 4.000 3.777 3.666 3.987 . 0 0 "[ . ]" 1
26 1 8 VAL H 1 8 VAL QG 2.700 2.200 3.200 2.662 2.563 2.783 . 0 0 "[ . ]" 1
27 1 7 TYR HA 1 7 TYR QD 2.400 . 2.900 2.819 2.742 2.917 0.017 4 0 "[ . ]" 1
28 1 7 TYR HB3 1 7 TYR QD 2.500 . 3.000 2.489 2.411 2.606 . 0 0 "[ . ]" 1
29 1 7 TYR HB2 1 7 TYR QD 2.300 . 2.800 2.405 2.332 2.463 . 0 0 "[ . ]" 1
30 1 6 GLN QB 1 7 TYR QD 3.500 2.800 4.200 2.975 2.644 3.362 0.156 3 0 "[ . ]" 1
31 1 6 GLN QB 1 7 TYR QE 4.000 3.200 4.800 3.246 2.979 3.535 0.221 3 0 "[ . ]" 1
32 1 6 GLN QB 1 6 GLN HE21 4.000 3.200 4.800 4.119 4.108 4.129 . 0 0 "[ . ]" 1
33 1 5 ASN HD22 1 8 VAL QG 3.500 2.800 4.200 4.000 3.847 4.254 0.054 5 0 "[ . ]" 1
34 1 8 VAL QG 1 9 ORN H 3.300 2.600 4.000 3.056 2.965 3.144 . 0 0 "[ . ]" 1
35 1 5 ASN HA 1 5 ASN HB3 2.400 . 2.900 2.453 2.443 2.467 . 0 0 "[ . ]" 1
36 1 5 ASN HA 1 5 ASN HB2 2.400 . 2.900 2.448 2.422 2.469 . 0 0 "[ . ]" 1
37 1 6 GLN HA 1 6 GLN HG3 2.900 2.300 3.500 3.007 2.945 3.055 . 0 0 "[ . ]" 1
38 1 6 GLN HA 1 6 GLN HG2 2.900 2.300 3.500 2.571 2.509 2.617 . 0 0 "[ . ]" 1
39 1 6 GLN HA 1 6 GLN QB 2.200 . 2.600 2.397 2.377 2.417 . 0 0 "[ . ]" 1
40 1 3 PHE HA 1 3 PHE HB3 2.400 . 2.900 3.007 3.002 3.021 0.121 8 0 "[ . ]" 1
41 1 3 PHE HA 1 3 PHE HB2 2.500 . 3.000 2.476 2.431 2.547 . 0 0 "[ . ]" 1
42 1 9 ORN HA 1 9 ORN HB2 2.800 2.200 3.400 2.790 2.540 3.065 . 0 0 "[ . ]" 1
43 1 9 ORN HA 1 9 ORN HB3 2.800 2.200 3.400 2.824 2.533 3.054 . 0 0 "[ . ]" 1
44 1 9 ORN HA 1 9 ORN HG2 2.700 2.200 3.200 2.376 2.200 2.468 . 0 0 "[ . ]" 1
45 1 8 VAL HA 1 8 VAL QG 2.300 . 2.800 2.102 2.089 2.111 . 0 0 "[ . ]" 1
46 1 7 TYR HA 1 7 TYR HB2 2.800 2.200 3.400 3.032 3.005 3.046 . 0 0 "[ . ]" 1
47 1 7 TYR HA 1 7 TYR HB3 2.400 . 2.900 2.451 2.323 2.517 . 0 0 "[ . ]" 1
48 1 8 VAL HA 1 8 VAL HB 2.600 2.100 3.100 3.046 3.033 3.056 . 0 0 "[ . ]" 1
49 1 10 LEU HA 1 10 LEU QB 2.200 . 2.600 2.454 2.439 2.472 . 0 0 "[ . ]" 1
50 1 10 LEU HA 1 10 LEU MD1 2.500 . 3.000 2.251 2.092 3.025 0.025 1 0 "[ . ]" 1
51 1 10 LEU HA 1 10 LEU MD2 2.800 2.200 3.400 3.024 2.756 3.451 0.051 1 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 5
_Distance_constraint_stats_list.Viol_total 0.430
_Distance_constraint_stats_list.Viol_max 0.015
_Distance_constraint_stats_list.Viol_rms 0.0049
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0096
_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 0.048 0.015 3 0 "[ . ]"
1 8 VAL 0.048 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 3.970 3.895 4.015 0.015 3 0 "[ . ]" 2
2 1 5 ASN H 1 8 VAL O 1.900 . 2.000 1.880 1.818 2.009 0.009 4 0 "[ . ]" 2
stop_
save_
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