NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373560 |
1dvw   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dvw
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 8
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 36.115
_Distance_constraint_stats_list.Viol_max 0.391
_Distance_constraint_stats_list.Viol_rms 0.1180
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0451
_Distance_constraint_stats_list.Viol_average_violations_only 0.2778
_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 3 ALA 0.000 0.000 . 0 "[ . 1]"
1 4 VAL 0.000 0.000 . 0 "[ . 1]"
1 5 PRO 0.000 0.000 . 0 "[ . 1]"
1 6 GLY 0.014 0.013 5 0 "[ . 1]"
1 7 MET 0.093 0.079 6 0 "[ . 1]"
1 8 THR 0.079 0.079 6 0 "[ . 1]"
1 9 CYS 0.000 0.000 . 0 "[ . 1]"
1 10 ALA 0.000 0.000 . 0 "[ . 1]"
1 16 VAL 0.000 0.000 . 0 "[ . 1]"
1 17 LYS 3.518 0.391 6 0 "[ . 1]"
1 18 LYS 3.518 0.391 6 0 "[ . 1]"
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 17 LYS HA 1 18 LYS H 2.920 . 3.000 3.352 3.288 3.391 0.391 6 0 "[ . 1]" 1
2 1 5 PRO HA 1 6 GLY H 2.750 . 3.000 2.384 2.210 2.640 . 0 0 "[ . 1]" 1
3 1 9 CYS HA 1 10 ALA H 2.960 . 3.000 2.663 2.613 2.838 . 0 0 "[ . 1]" 1
4 1 3 ALA HA 1 4 VAL H 2.700 . 3.000 2.361 2.222 2.761 . 0 0 "[ . 1]" 1
5 1 7 MET HA 1 8 THR H 2.910 . 3.000 2.677 2.203 3.079 0.079 6 0 "[ . 1]" 1
6 1 16 VAL HA 1 17 LYS H 2.680 . 3.000 2.935 2.860 2.980 . 0 0 "[ . 1]" 1
7 1 6 GLY H 1 6 GLY HA3 2.960 . 3.000 2.964 2.916 2.993 . 0 0 "[ . 1]" 1
8 1 6 GLY HA3 1 7 MET H 2.890 . 3.000 2.772 2.187 3.013 0.013 5 0 "[ . 1]" 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 46
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 109.505
_Distance_constraint_stats_list.Viol_max 0.376
_Distance_constraint_stats_list.Viol_rms 0.0681
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0238
_Distance_constraint_stats_list.Viol_average_violations_only 0.1106
_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 3 ALA 0.000 0.000 . 0 "[ . 1]"
1 4 VAL 0.190 0.052 9 0 "[ . 1]"
1 5 PRO 0.000 0.000 . 0 "[ . 1]"
1 6 GLY 0.000 0.000 5 0 "[ . 1]"
1 7 MET 0.616 0.099 3 0 "[ . 1]"
1 8 THR 0.732 0.100 7 0 "[ . 1]"
1 9 CYS 1.026 0.106 9 0 "[ . 1]"
1 10 ALA 0.000 0.000 . 0 "[ . 1]"
1 11 ALA 0.000 0.000 . 0 "[ . 1]"
1 12 CYS 5.121 0.376 6 0 "[ . 1]"
1 13 PRO 0.070 0.024 2 0 "[ . 1]"
1 14 ILE 7.195 0.376 6 0 "[ . 1]"
1 15 THR 3.912 0.281 6 0 "[ . 1]"
1 16 VAL 0.001 0.001 7 0 "[ . 1]"
1 17 LYS 2.078 0.199 3 0 "[ . 1]"
1 18 LYS 0.959 0.199 3 0 "[ . 1]"
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 THR H 1 8 THR HB 3.780 . 5.000 3.368 3.229 3.588 . 0 0 "[ . 1]" 2
2 1 9 CYS HA 1 11 ALA MB 4.100 . 5.000 4.247 4.063 4.283 . 0 0 "[ . 1]" 2
3 1 9 CYS HB3 1 12 CYS H 4.100 . 5.000 4.927 4.840 5.065 0.065 6 0 "[ . 1]" 2
4 1 7 MET H 1 7 MET HB2 3.620 . 5.000 3.263 2.586 4.006 . 0 0 "[ . 1]" 2
5 1 7 MET HB2 1 8 THR H 4.180 . 5.000 3.353 2.310 4.507 . 0 0 "[ . 1]" 2
6 1 7 MET H 1 8 THR H 4.010 . 5.000 4.493 3.904 4.724 . 0 0 "[ . 1]" 2
7 1 8 THR HA 1 9 CYS H 3.190 . 5.000 2.435 2.302 2.566 . 0 0 "[ . 1]" 2
8 1 7 MET H 1 8 THR HB 3.390 . 5.000 4.930 3.955 5.099 0.099 3 0 "[ . 1]" 2
9 1 8 THR HB 1 9 CYS H 4.030 . 5.000 4.506 4.431 4.569 . 0 0 "[ . 1]" 2
10 1 9 CYS HB2 1 12 CYS H 4.600 . 5.000 4.943 3.598 5.106 0.106 9 0 "[ . 1]" 2
11 1 14 ILE MG 1 15 THR H 4.200 . 6.000 2.306 1.901 3.584 . 0 0 "[ . 1]" 2
12 1 11 ALA H 1 14 ILE MG 4.120 . 6.000 4.879 4.809 4.923 . 0 0 "[ . 1]" 2
13 1 8 THR H 1 8 THR MG 3.650 . 6.000 4.025 3.932 4.061 . 0 0 "[ . 1]" 2
14 1 8 THR H 1 8 THR HG1 3.650 . 5.000 3.353 2.581 4.024 . 0 0 "[ . 1]" 2
15 1 11 ALA H 1 13 PRO HG3 3.440 . 5.000 3.175 3.074 3.269 . 0 0 "[ . 1]" 2
16 1 9 CYS HB3 1 11 ALA H 4.090 . 5.000 4.894 4.686 4.928 . 0 0 "[ . 1]" 2
17 1 11 ALA H 1 13 PRO HG2 3.440 . 5.000 4.128 4.013 4.237 . 0 0 "[ . 1]" 2
18 1 13 PRO HB2 1 14 ILE H 3.590 . 5.000 3.722 3.678 3.807 . 0 0 "[ . 1]" 2
19 1 10 ALA H 1 10 ALA MB 3.710 . 6.000 2.762 2.726 2.812 . 0 0 "[ . 1]" 2
20 1 10 ALA H 1 11 ALA H 3.930 . 5.000 2.639 2.601 2.662 . 0 0 "[ . 1]" 2
21 1 9 CYS HB2 1 11 ALA H 4.090 . 5.000 4.411 3.365 4.576 . 0 0 "[ . 1]" 2
22 1 9 CYS H 1 13 PRO HB3 4.610 . 5.000 3.411 3.124 3.528 . 0 0 "[ . 1]" 2
23 1 7 MET H 1 7 MET HG3 4.190 . 5.000 3.225 2.356 4.451 . 0 0 "[ . 1]" 2
24 1 9 CYS H 1 13 PRO HB2 4.610 . 5.000 4.935 4.671 5.024 0.024 2 0 "[ . 1]" 2
25 1 6 GLY H 1 7 MET H 3.930 . 5.000 3.064 1.900 4.379 0.000 5 0 "[ . 1]" 2
26 1 13 PRO HA 1 16 VAL H 3.360 . 5.000 3.942 3.664 4.092 . 0 0 "[ . 1]" 2
27 1 14 ILE HA 1 15 THR HB 3.690 . 5.000 5.263 5.241 5.281 0.281 6 0 "[ . 1]" 2
28 1 12 CYS HA 1 14 ILE HA 3.690 . 5.000 5.359 5.349 5.376 0.376 6 0 "[ . 1]" 2
29 1 15 THR HA 1 18 LYS H 4.510 2.900 6.000 6.040 5.962 6.088 0.088 10 0 "[ . 1]" 2
30 1 14 ILE H 1 15 THR HA 3.050 . 5.000 4.937 4.886 4.985 . 0 0 "[ . 1]" 2
31 1 11 ALA H 1 12 CYS H 4.080 . 5.000 2.219 2.138 2.322 . 0 0 "[ . 1]" 2
32 1 12 CYS HA 1 16 VAL H 4.180 . 5.000 4.414 3.914 5.001 0.001 7 0 "[ . 1]" 2
33 1 9 CYS H 1 12 CYS HA 4.000 . 5.000 4.905 4.760 5.033 0.033 6 0 "[ . 1]" 2
34 1 11 ALA H 1 12 CYS HA 3.390 . 5.000 4.444 4.397 4.490 . 0 0 "[ . 1]" 2
35 1 8 THR H 1 12 CYS HA 3.780 . 5.000 5.010 4.855 5.100 0.100 7 0 "[ . 1]" 2
36 1 15 THR HA 1 17 LYS H 4.360 . 5.000 3.792 3.738 3.854 . 0 0 "[ . 1]" 2
37 1 3 ALA H 1 4 VAL H 4.330 . 5.000 4.005 2.812 4.691 . 0 0 "[ . 1]" 2
38 1 5 PRO HB3 1 6 GLY H 4.180 . 5.000 4.382 3.803 4.665 . 0 0 "[ . 1]" 2
39 1 4 VAL H 1 7 MET HA 4.430 . 5.000 4.905 4.175 5.052 0.052 9 0 "[ . 1]" 2
40 1 5 PRO HB2 1 6 GLY H 4.180 . 5.000 3.996 3.136 4.368 . 0 0 "[ . 1]" 2
41 1 12 CYS H 1 15 THR HB 3.900 . 5.000 5.023 4.986 5.062 0.062 10 0 "[ . 1]" 2
42 1 15 THR HB 1 16 VAL H 4.180 . 5.000 2.473 2.327 2.689 . 0 0 "[ . 1]" 2
43 1 16 VAL H 1 16 VAL HB 3.700 . 5.000 2.541 2.272 3.587 . 0 0 "[ . 1]" 2
44 1 15 THR H 1 17 LYS HA 4.100 . 5.000 5.058 5.037 5.089 0.089 6 0 "[ . 1]" 2
45 1 17 LYS HA 1 18 LYS HA 3.690 . 5.000 4.895 4.555 5.199 0.199 3 0 "[ . 1]" 2
46 1 14 ILE H 1 17 LYS HA 3.450 . 5.000 5.098 5.048 5.136 0.136 10 0 "[ . 1]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 10:31:59 PM GMT (wattos1)