NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639172 |
6r9z   |
27863 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6r9z
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 38
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
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 H 1 2 GLU QB . . 3.180 2.694 2.194 3.180 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU H 1 2 GLU QG . . 3.730 2.757 2.010 3.715 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLU HA 1 2 GLU QG . . 3.520 2.586 2.199 3.446 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLU HA 1 3 VAL H . . 3.150 2.522 2.139 2.946 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLU HA 1 3 VAL QG . . 3.920 3.696 3.343 3.903 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL H 1 3 VAL HB . . 3.670 3.148 2.520 3.616 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL H 1 3 VAL QG . . 3.270 2.144 1.846 2.899 . 0 0 "[ . 1 . 2]" 1
8 1 3 VAL HA 1 3 VAL QG . . 2.670 2.219 2.041 2.338 . 0 0 "[ . 1 . 2]" 1
9 1 3 VAL HA 1 4 ASN H . . 3.130 2.284 2.141 2.587 . 0 0 "[ . 1 . 2]" 1
10 1 3 VAL HA 1 4 ASN HA . . 4.720 4.460 4.387 4.626 . 0 0 "[ . 1 . 2]" 1
11 1 3 VAL HB 1 4 ASN H . . 4.570 3.456 2.013 4.288 . 0 0 "[ . 1 . 2]" 1
12 1 3 VAL QG 1 4 ASN H . . 4.700 2.601 2.104 3.191 . 0 0 "[ . 1 . 2]" 1
13 1 3 VAL QG 1 4 ASN HA . . 4.550 3.421 3.151 3.626 . 0 0 "[ . 1 . 2]" 1
14 1 3 VAL QG 1 5 PRO QD . . 4.600 4.377 4.117 4.578 . 0 0 "[ . 1 . 2]" 1
15 1 4 ASN H 1 4 ASN QB . . 3.690 3.251 3.059 3.430 . 0 0 "[ . 1 . 2]" 1
16 1 4 ASN HA 1 4 ASN QD . . 4.440 3.940 3.698 4.164 . 0 0 "[ . 1 . 2]" 1
17 1 4 ASN HA 1 5 PRO HD2 . . 2.860 2.501 2.501 2.502 . 0 0 "[ . 1 . 2]" 1
18 1 4 ASN HA 1 5 PRO HD3 . . 2.860 2.344 2.343 2.344 . 0 0 "[ . 1 . 2]" 1
19 1 4 ASN QB 1 5 PRO QD . . 3.170 1.936 1.935 1.936 . 0 0 "[ . 1 . 2]" 1
20 1 4 ASN HB2 1 5 PRO HD2 . . 4.500 1.991 1.991 1.992 . 0 0 "[ . 1 . 2]" 1
21 1 4 ASN HB2 1 5 PRO HD3 . . 4.500 3.441 3.441 3.442 . 0 0 "[ . 1 . 2]" 1
22 1 4 ASN HB3 1 5 PRO HD2 . . 4.500 2.803 2.802 2.803 . 0 0 "[ . 1 . 2]" 1
23 1 4 ASN HB3 1 5 PRO HD3 . . 4.500 3.840 3.839 3.841 . 0 0 "[ . 1 . 2]" 1
24 1 5 PRO HA 1 6 PRO QD . . 2.680 2.174 2.174 2.175 . 0 0 "[ . 1 . 2]" 1
25 1 5 PRO QB 1 6 PRO QD . . 3.640 1.999 1.999 2.000 . 0 0 "[ . 1 . 2]" 1
26 1 5 PRO QD 1 7 VAL QG . . 4.210 3.583 3.365 3.858 . 0 0 "[ . 1 . 2]" 1
27 1 6 PRO HA 1 7 VAL H . . 2.530 2.285 2.183 2.375 . 0 0 "[ . 1 . 2]" 1
28 1 6 PRO QB 1 7 VAL H . . 3.980 3.781 3.608 3.881 . 0 0 "[ . 1 . 2]" 1
29 1 6 PRO QD 1 7 VAL H . . 4.860 4.661 4.519 4.838 . 0 0 "[ . 1 . 2]" 1
30 1 7 VAL H 1 7 VAL HB . . 3.230 2.782 2.693 2.925 . 0 0 "[ . 1 . 2]" 1
31 1 7 VAL H 1 7 VAL QG . . 3.900 2.722 2.552 2.889 . 0 0 "[ . 1 . 2]" 1
32 1 7 VAL HA 1 7 VAL QG . . 2.980 2.073 2.037 2.138 . 0 0 "[ . 1 . 2]" 1
33 1 7 VAL HA 1 8 PRO HD2 . . 2.960 2.089 2.070 2.110 . 0 0 "[ . 1 . 2]" 1
34 1 7 VAL HA 1 8 PRO QD . . 2.490 2.047 2.028 2.067 . 0 0 "[ . 1 . 2]" 1
35 1 7 VAL HA 1 8 PRO HD3 . . 2.960 2.930 2.903 2.960 . 0 0 "[ . 1 . 2]" 1
36 1 7 VAL QG 1 8 PRO HD2 . . 4.710 3.408 3.340 3.486 . 0 0 "[ . 1 . 2]" 1
37 1 7 VAL QG 1 8 PRO QD . . 4.040 3.233 3.182 3.289 . 0 0 "[ . 1 . 2]" 1
38 1 7 VAL QG 1 8 PRO HD3 . . 4.710 4.020 3.996 4.043 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 7:58:45 PM GMT (wattos1)