NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634038 |
6bvx   |
30382 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bvx
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 37
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 23.955
_Distance_constraint_stats_list.Viol_max 0.252
_Distance_constraint_stats_list.Viol_rms 0.0139
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0544
_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 1 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 THR 0.868 0.135 17 0 "[ . 1 . 2]"
1 3 HIS 0.411 0.108 17 0 "[ . 1 . 2]"
1 5 MMO 0.252 0.252 12 0 "[ . 1 . 2]"
1 6 TRP 0.296 0.252 12 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ILE 0.432 0.135 17 0 "[ . 1 . 2]"
1 9 CYS 0.027 0.025 20 0 "[ . 1 . 2]"
1 10 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 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 THR H 1 2 THR MG 3.680 . 3.680 2.929 2.111 3.733 0.053 19 0 "[ . 1 . 2]" 1
2 1 14 ARG H 1 14 ARG HB3 3.830 . 3.830 3.436 2.810 3.799 . 0 0 "[ . 1 . 2]" 1
3 1 8 ILE H 1 8 ILE HB 4.000 . 4.000 3.489 2.394 3.945 . 0 0 "[ . 1 . 2]" 1
4 1 8 ILE H 1 8 ILE MD 4.670 . 4.670 3.562 1.859 4.677 0.007 8 0 "[ . 1 . 2]" 1
5 1 5 MMO HA 1 6 TRP H 3.310 . 3.310 2.534 2.141 3.562 0.252 12 0 "[ . 1 . 2]" 1
6 1 2 THR HA 1 2 THR MG 3.500 . 3.500 2.354 1.969 3.197 . 0 0 "[ . 1 . 2]" 1
7 1 7 PRO HB3 1 8 ILE H 4.630 . 4.630 4.141 3.191 4.562 . 0 0 "[ . 1 . 2]" 1
8 1 6 TRP H 1 7 PRO HD3 4.180 . 4.180 2.759 2.069 3.455 . 0 0 "[ . 1 . 2]" 1
9 1 7 PRO HA 1 8 ILE H 2.930 . 2.930 2.254 2.151 2.663 . 0 0 "[ . 1 . 2]" 1
10 1 2 THR MG 1 8 ILE H 4.940 . 4.940 3.656 1.833 4.959 0.019 16 0 "[ . 1 . 2]" 1
11 1 8 ILE HB 1 8 ILE MD 3.750 . 3.750 2.523 2.031 3.228 . 0 0 "[ . 1 . 2]" 1
12 1 8 ILE MD 1 9 CYS H 4.410 . 4.410 3.646 1.928 4.435 0.025 20 0 "[ . 1 . 2]" 1
13 1 8 ILE HG13 1 9 CYS H 5.320 . 5.320 4.275 2.826 5.320 . 0 0 "[ . 1 . 2]" 1
14 1 8 ILE HB 1 9 CYS H 4.260 . 4.260 3.141 2.121 4.242 . 0 0 "[ . 1 . 2]" 1
15 1 8 ILE HA 1 9 CYS H 2.950 . 2.950 2.290 2.166 2.521 . 0 0 "[ . 1 . 2]" 1
16 1 9 CYS H 1 9 CYS HB3 4.000 . 4.000 3.511 2.679 3.735 . 0 0 "[ . 1 . 2]" 1
17 1 9 CYS HA 1 10 PHE H 2.910 . 2.910 2.199 2.138 2.408 . 0 0 "[ . 1 . 2]" 1
18 1 6 TRP HA 1 7 PRO HD3 3.870 . 3.870 2.907 2.721 3.102 . 0 0 "[ . 1 . 2]" 1
19 1 10 PHE HB3 1 12 ASP H 4.070 . 4.070 2.324 2.213 2.583 . 0 0 "[ . 1 . 2]" 1
20 1 10 PHE H 1 10 PHE QD 4.720 . 4.720 3.516 2.795 3.844 . 0 0 "[ . 1 . 2]" 1
21 1 10 PHE HA 1 10 PHE QD 4.290 . 4.290 2.282 2.167 3.040 . 0 0 "[ . 1 . 2]" 1
22 1 1 CYS HA 1 2 THR H 2.990 . 2.990 2.196 2.138 2.326 . 0 0 "[ . 1 . 2]" 1
23 1 1 CYS HA 1 10 PHE H 4.060 . 4.060 3.654 2.931 4.050 . 0 0 "[ . 1 . 2]" 1
24 1 2 THR H 1 8 ILE H 3.760 . 3.760 2.759 2.292 3.534 . 0 0 "[ . 1 . 2]" 1
25 1 12 ASP H 1 13 GLY H 3.810 . 3.810 2.495 2.137 2.862 . 0 0 "[ . 1 . 2]" 1
26 1 13 GLY H 1 14 ARG H 3.720 . 3.720 2.292 1.913 2.829 . 0 0 "[ . 1 . 2]" 1
27 1 1 CYS HA 1 9 CYS HA 3.080 . 3.080 2.362 1.997 2.702 . 0 0 "[ . 1 . 2]" 1
28 1 10 PHE QD 1 14 ARG HB3 4.730 . 4.730 3.390 2.059 4.716 . 0 0 "[ . 1 . 2]" 1
29 1 8 ILE HA 1 8 ILE MD 4.230 . 4.230 3.302 1.965 4.170 . 0 0 "[ . 1 . 2]" 1
30 1 2 THR HA 1 3 HIS H 3.030 . 3.030 2.454 2.222 2.701 . 0 0 "[ . 1 . 2]" 1
31 1 2 THR HB 1 3 HIS H 3.440 . 3.440 2.789 2.014 3.548 0.108 17 0 "[ . 1 . 2]" 1
32 1 6 TRP HA 1 6 TRP HE3 4.650 . 4.650 3.989 2.185 4.653 0.003 6 0 "[ . 1 . 2]" 1
33 1 6 TRP HA 1 6 TRP HD1 4.480 . 4.480 3.626 2.692 4.512 0.032 14 0 "[ . 1 . 2]" 1
34 1 2 THR H 1 9 CYS HA 4.480 . 4.480 3.912 3.387 4.215 . 0 0 "[ . 1 . 2]" 1
35 1 2 THR MG 1 3 HIS H 4.470 . 4.470 3.006 2.144 3.812 . 0 0 "[ . 1 . 2]" 1
36 1 2 THR H 1 8 ILE MD 5.500 . 5.500 4.445 2.169 5.635 0.135 17 0 "[ . 1 . 2]" 1
37 1 2 THR H 1 8 ILE HB 5.500 . 5.500 5.152 4.273 5.611 0.111 19 0 "[ . 1 . 2]" 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 4
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 11.143
_Distance_constraint_stats_list.Viol_max 0.096
_Distance_constraint_stats_list.Viol_rms 0.0199
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0070
_Distance_constraint_stats_list.Viol_average_violations_only 0.0328
_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 2 THR 0.542 0.096 20 0 "[ . 1 . 2]"
1 8 ILE 0.542 0.096 20 0 "[ . 1 . 2]"
1 10 PHE 0.016 0.011 17 0 "[ . 1 . 2]"
1 14 ARG 0.016 0.011 17 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 THR H 1 8 ILE O 2.300 . 2.300 2.322 2.237 2.396 0.096 20 0 "[ . 1 . 2]" 2
2 1 2 THR N 1 8 ILE O 3.300 . 3.300 3.219 3.143 3.288 . 0 0 "[ . 1 . 2]" 2
3 1 10 PHE H 1 14 ARG O 2.300 . 2.300 2.200 1.930 2.311 0.011 17 0 "[ . 1 . 2]" 2
4 1 10 PHE N 1 14 ARG O 3.300 . 3.300 3.051 2.750 3.276 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 7:11:15 AM GMT (wattos1)