NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653293 |
6l99   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6l99
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 77
_Distance_constraint_stats_list.Viol_total 219.030
_Distance_constraint_stats_list.Viol_max 0.340
_Distance_constraint_stats_list.Viol_rms 0.0493
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0144
_Distance_constraint_stats_list.Viol_average_violations_only 0.1422
_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 6 VAL 0.965 0.338 13 0 "[ . 1 . 2]"
1 7 SER 0.965 0.338 13 0 "[ . 1 . 2]"
1 8 CYS 0.109 0.091 10 0 "[ . 1 . 2]"
1 10 LEU 0.109 0.091 10 0 "[ . 1 . 2]"
1 15 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PRO 1.609 0.195 10 0 "[ . 1 . 2]"
1 17 VAL 1.609 0.195 10 0 "[ . 1 . 2]"
1 18 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 CYS 0.019 0.019 16 0 "[ . 1 . 2]"
1 35 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 TYR 0.019 0.019 16 0 "[ . 1 . 2]"
1 39 VAL 3.469 0.185 16 0 "[ . 1 . 2]"
1 40 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 THR 3.469 0.185 16 0 "[ . 1 . 2]"
1 50 ALA 0.740 0.123 17 0 "[ . 1 . 2]"
1 51 ILE 0.740 0.123 17 0 "[ . 1 . 2]"
1 52 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 GLU 3.615 0.340 4 0 "[ . 1 . 2]"
1 67 ASN 0.425 0.176 13 0 "[ . 1 . 2]"
1 69 ILE 3.615 0.340 4 0 "[ . 1 . 2]"
1 70 GLU 0.425 0.176 13 0 "[ . 1 . 2]"
1 73 VAL 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 6 VAL HA 1 7 SER H . . 2.250 2.247 2.139 2.588 0.338 13 0 "[ . 1 . 2]" 1
2 1 6 VAL HA 1 15 TYR H . . 5.250 4.345 3.515 5.198 . 0 0 "[ . 1 . 2]" 1
3 1 8 CYS HA 1 10 LEU H . . 4.550 4.006 3.729 4.641 0.091 10 0 "[ . 1 . 2]" 1
4 1 15 TYR HA 1 16 PRO QG . . 4.830 3.979 3.942 4.031 . 0 0 "[ . 1 . 2]" 1
5 1 16 PRO HA 1 17 VAL H . . 2.530 2.508 2.225 2.725 0.195 10 0 "[ . 1 . 2]" 1
6 1 17 VAL HA 1 20 MET H . . 4.870 3.765 3.364 4.145 . 0 0 "[ . 1 . 2]" 1
7 1 18 GLU HA 1 20 MET H . . 4.770 3.782 3.443 4.441 . 0 0 "[ . 1 . 2]" 1
8 1 20 MET HA 1 32 THR H . . 3.420 2.743 2.218 3.045 . 0 0 "[ . 1 . 2]" 1
9 1 21 THR HA 1 21 THR MG . . 3.130 2.470 2.388 2.652 . 0 0 "[ . 1 . 2]" 1
10 1 21 THR HA 1 22 THR H . . 2.850 2.201 2.150 2.258 . 0 0 "[ . 1 . 2]" 1
11 1 27 GLN HA 1 28 CYS H . . 3.560 2.649 2.495 2.751 . 0 0 "[ . 1 . 2]" 1
12 1 29 ILE HA 1 30 PHE H . . 3.100 2.149 2.145 2.159 . 0 0 "[ . 1 . 2]" 1
13 1 31 CYS HA 1 32 THR H . . 3.110 2.153 2.141 2.163 . 0 0 "[ . 1 . 2]" 1
14 1 32 THR HA 1 35 LEU H . . 4.320 3.895 3.610 4.110 . 0 0 "[ . 1 . 2]" 1
15 1 32 THR HA 1 36 LYS H . . 4.250 3.790 3.671 3.986 . 0 0 "[ . 1 . 2]" 1
16 1 34 CYS HA 1 38 TYR H . . 4.420 4.109 3.864 4.439 0.019 16 0 "[ . 1 . 2]" 1
17 1 35 LEU HA 1 38 TYR HB3 . . 3.200 3.015 2.835 3.159 . 0 0 "[ . 1 . 2]" 1
18 1 36 LYS HA 1 36 LYS QD . . 4.550 3.961 3.711 4.265 . 0 0 "[ . 1 . 2]" 1
19 1 36 LYS HA 1 39 VAL H . . 4.670 3.512 3.365 3.717 . 0 0 "[ . 1 . 2]" 1
20 1 36 LYS HA 1 39 VAL MG2 . . 4.560 2.053 1.968 2.101 . 0 0 "[ . 1 . 2]" 1
21 1 37 GLN HA 1 37 GLN HG3 . . 4.420 2.170 2.018 2.593 . 0 0 "[ . 1 . 2]" 1
22 1 39 VAL HA 1 49 THR MG . . 5.330 5.503 5.498 5.515 0.185 16 0 "[ . 1 . 2]" 1
23 1 40 GLU HA 1 40 GLU QG . . 3.120 2.138 2.025 2.655 . 0 0 "[ . 1 . 2]" 1
24 1 40 GLU HA 1 73 VAL MG1 . . 4.670 3.783 3.421 4.242 . 0 0 "[ . 1 . 2]" 1
25 1 45 GLU HA 1 45 GLU HG3 . . 4.110 2.547 2.040 3.602 . 0 0 "[ . 1 . 2]" 1
26 1 50 ALA HA 1 51 ILE H . . 3.110 3.138 3.070 3.233 0.123 17 0 "[ . 1 . 2]" 1
27 1 51 ILE HA 1 52 SER H . . 2.760 2.289 2.238 2.377 . 0 0 "[ . 1 . 2]" 1
28 1 52 SER HA 1 64 LEU H . . 4.330 3.150 2.503 3.466 . 0 0 "[ . 1 . 2]" 1
29 1 55 ASP HA 1 56 ALA H . . 2.740 2.250 2.139 2.402 . 0 0 "[ . 1 . 2]" 1
30 1 55 ASP HA 1 57 ALA H . . 4.430 3.490 3.179 4.143 . 0 0 "[ . 1 . 2]" 1
31 1 58 CYS HA 1 61 GLN H . . 4.560 4.047 3.956 4.227 . 0 0 "[ . 1 . 2]" 1
32 1 60 LYS HA 1 60 LYS QD . . 4.670 3.378 2.311 4.052 . 0 0 "[ . 1 . 2]" 1
33 1 61 GLN HA 1 62 GLY H . . 3.340 2.526 2.381 2.703 . 0 0 "[ . 1 . 2]" 1
34 1 63 HIS HA 1 64 LEU H . . 3.000 2.433 2.282 2.518 . 0 0 "[ . 1 . 2]" 1
35 1 64 LEU HA 1 65 GLN H . . 3.150 2.378 2.349 2.435 . 0 0 "[ . 1 . 2]" 1
36 1 66 GLU HA 1 69 ILE H . . 4.530 4.366 4.035 4.616 0.086 4 0 "[ . 1 . 2]" 1
37 1 66 GLU HA 1 69 ILE HB . . 3.230 3.382 3.061 3.570 0.340 4 0 "[ . 1 . 2]" 1
38 1 67 ASN HA 1 70 GLU H . . 4.130 3.962 3.491 4.306 0.176 13 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 1:05:59 PM GMT (wattos1)