NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634008 |
6bvu   |
30380 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bvu
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 52
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 10.796
_Distance_constraint_stats_list.Viol_max 0.092
_Distance_constraint_stats_list.Viol_rms 0.0051
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0257
_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 0.067 0.038 16 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 SER 0.002 0.002 16 0 "[ . 1 . 2]"
1 5 ILE 0.020 0.016 11 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ILE 0.508 0.092 20 0 "[ . 1 . 2]"
1 9 CYS 0.443 0.092 20 0 "[ . 1 . 2]"
1 10 HIS 0.001 0.001 3 0 "[ . 1 . 2]"
1 12 ARG 0.009 0.009 5 0 "[ . 1 . 2]"
1 13 TRP 0.009 0.009 5 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 4 SER HA 1 5 ILE H 3.110 . 3.110 2.631 2.498 2.679 . 0 0 "[ . 1 . 2]" 1
2 1 13 TRP HA 1 13 TRP HD1 4.390 . 4.390 3.748 3.114 4.385 . 0 0 "[ . 1 . 2]" 1
3 1 13 TRP HA 1 13 TRP HE3 4.300 . 4.300 3.470 2.321 4.284 . 0 0 "[ . 1 . 2]" 1
4 1 13 TRP HB3 1 14 ARG H 4.190 . 4.190 2.413 1.953 3.005 . 0 0 "[ . 1 . 2]" 1
5 1 14 ARG H 1 14 ARG HB3 3.930 . 3.930 3.210 2.533 3.904 . 0 0 "[ . 1 . 2]" 1
6 1 5 ILE HA 1 5 ILE MD 3.960 . 3.960 3.349 1.960 3.865 . 0 0 "[ . 1 . 2]" 1
7 1 12 ARG H 1 12 ARG HG3 4.730 . 4.730 3.552 2.620 4.398 . 0 0 "[ . 1 . 2]" 1
8 1 5 ILE H 1 5 ILE MD 4.840 . 4.840 4.017 2.564 4.839 . 0 0 "[ . 1 . 2]" 1
9 1 5 ILE H 1 5 ILE HG13 4.820 . 4.820 3.760 2.908 4.616 . 0 0 "[ . 1 . 2]" 1
10 1 5 ILE H 1 5 ILE HB 3.420 . 3.420 2.992 2.780 3.436 0.016 11 0 "[ . 1 . 2]" 1
11 1 1 CYS HA 1 14 ARG HA 4.760 . 4.760 4.484 4.410 4.557 . 0 0 "[ . 1 . 2]" 1
12 1 2 THR H 1 2 THR HB 3.990 . 3.990 3.734 3.577 3.906 . 0 0 "[ . 1 . 2]" 1
13 1 2 THR H 1 2 THR MG 3.340 . 3.340 2.937 2.490 3.340 0.000 9 0 "[ . 1 . 2]" 1
14 1 1 CYS HA 1 2 THR H 2.790 . 2.790 2.173 2.138 2.344 . 0 0 "[ . 1 . 2]" 1
15 1 2 THR HB 1 3 ALA H 3.180 . 3.180 2.371 1.949 2.959 . 0 0 "[ . 1 . 2]" 1
16 1 2 THR HA 1 3 ALA H 2.860 . 2.860 2.435 2.210 2.656 . 0 0 "[ . 1 . 2]" 1
17 1 3 ALA H 1 3 ALA MB 3.100 . 3.100 2.309 2.214 2.434 . 0 0 "[ . 1 . 2]" 1
18 1 2 THR HA 1 2 THR MG 3.330 . 3.330 2.293 2.141 2.445 . 0 0 "[ . 1 . 2]" 1
19 1 3 ALA HA 1 4 SER H 3.450 . 3.450 2.678 2.518 2.828 . 0 0 "[ . 1 . 2]" 1
20 1 2 THR MG 1 4 SER H 4.960 . 4.960 4.651 4.323 4.962 0.002 16 0 "[ . 1 . 2]" 1
21 1 3 ALA MB 1 4 SER H 5.120 . 5.120 3.708 3.674 3.721 . 0 0 "[ . 1 . 2]" 1
22 1 6 PRO HA 1 7 PRO HD3 3.240 . 3.240 2.342 2.316 2.366 . 0 0 "[ . 1 . 2]" 1
23 1 8 ILE H 1 8 ILE HB 3.460 . 3.460 2.689 2.558 2.850 . 0 0 "[ . 1 . 2]" 1
24 1 8 ILE H 1 8 ILE HG13 4.570 . 4.570 4.037 3.827 4.503 . 0 0 "[ . 1 . 2]" 1
25 1 8 ILE H 1 8 ILE MD 4.500 . 4.500 3.191 2.528 4.145 . 0 0 "[ . 1 . 2]" 1
26 1 8 ILE HA 1 8 ILE MD 3.460 . 3.460 2.561 1.965 3.257 . 0 0 "[ . 1 . 2]" 1
27 1 8 ILE HA 1 8 ILE HG13 4.150 . 4.150 3.035 2.221 3.767 . 0 0 "[ . 1 . 2]" 1
28 1 7 PRO HA 1 8 ILE H 2.960 . 2.960 2.333 2.151 2.561 . 0 0 "[ . 1 . 2]" 1
29 1 7 PRO HB3 1 8 ILE H 4.640 . 4.640 3.573 3.276 4.048 . 0 0 "[ . 1 . 2]" 1
30 1 8 ILE MD 1 9 CYS H 4.810 . 4.810 4.077 2.150 4.902 0.092 20 0 "[ . 1 . 2]" 1
31 1 8 ILE HG13 1 9 CYS H 5.500 . 5.500 4.622 2.624 5.497 . 0 0 "[ . 1 . 2]" 1
32 1 8 ILE HB 1 9 CYS H 5.060 . 5.060 4.095 3.827 4.496 . 0 0 "[ . 1 . 2]" 1
33 1 8 ILE HA 1 9 CYS H 2.750 . 2.750 2.197 2.143 2.246 . 0 0 "[ . 1 . 2]" 1
34 1 10 HIS H 1 10 HIS HB3 3.860 . 3.860 3.622 2.680 3.806 . 0 0 "[ . 1 . 2]" 1
35 1 9 CYS HA 1 10 HIS H 2.860 . 2.860 2.179 2.141 2.305 . 0 0 "[ . 1 . 2]" 1
36 1 1 CYS HA 1 9 CYS HA 3.200 . 3.200 2.315 2.017 2.597 . 0 0 "[ . 1 . 2]" 1
37 1 4 SER H 1 7 PRO HA 4.030 . 4.030 2.180 1.950 2.532 . 0 0 "[ . 1 . 2]" 1
38 1 10 HIS HD2 1 14 ARG HB3 5.290 . 5.290 3.744 2.063 5.142 . 0 0 "[ . 1 . 2]" 1
39 1 13 TRP H 1 13 TRP HB3 3.940 . 3.940 3.262 2.786 3.644 . 0 0 "[ . 1 . 2]" 1
40 1 2 THR H 1 8 ILE H 3.770 . 3.770 3.144 2.799 3.492 . 0 0 "[ . 1 . 2]" 1
41 1 3 ALA H 1 4 SER H 4.030 . 4.030 3.262 2.814 3.650 . 0 0 "[ . 1 . 2]" 1
42 1 8 ILE H 1 9 CYS H 5.160 . 5.160 4.350 3.937 4.580 . 0 0 "[ . 1 . 2]" 1
43 1 10 HIS H 1 13 TRP HB3 5.500 . 5.500 4.921 3.889 5.501 0.001 3 0 "[ . 1 . 2]" 1
44 1 2 THR H 1 9 CYS HA 4.240 . 4.240 3.762 3.341 4.143 . 0 0 "[ . 1 . 2]" 1
45 1 1 CYS HA 1 10 HIS H 4.650 . 4.650 3.721 3.290 3.970 . 0 0 "[ . 1 . 2]" 1
46 1 2 THR H 1 8 ILE HB 4.630 . 4.630 3.620 3.077 4.668 0.038 16 0 "[ . 1 . 2]" 1
47 1 2 THR H 1 8 ILE MD 5.500 . 5.500 5.213 4.398 5.511 0.011 5 0 "[ . 1 . 2]" 1
48 1 10 HIS H 1 14 ARG HB3 5.500 . 5.500 4.394 3.114 5.500 . 0 0 "[ . 1 . 2]" 1
49 1 12 ARG HB3 1 13 TRP H 4.730 . 4.730 4.385 4.074 4.648 . 0 0 "[ . 1 . 2]" 1
50 1 12 ARG HG3 1 13 TRP H 5.500 . 5.500 5.123 3.977 5.509 0.009 5 0 "[ . 1 . 2]" 1
51 1 5 ILE HA 1 6 PRO HA 2.920 . 2.920 1.884 1.879 1.891 . 0 0 "[ . 1 . 2]" 1
52 1 10 HIS H 1 13 TRP H 5.500 . 5.500 4.117 3.857 4.341 . 0 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 5
_Distance_constraint_stats_list.Viol_total 0.575
_Distance_constraint_stats_list.Viol_max 0.027
_Distance_constraint_stats_list.Viol_rms 0.0030
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0057
_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 0.028 0.027 16 0 "[ . 1 . 2]"
1 8 ILE 0.028 0.027 16 0 "[ . 1 . 2]"
1 10 HIS 0.001 0.001 17 0 "[ . 1 . 2]"
1 14 ARG 0.001 0.001 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 2.078 1.801 2.327 0.027 16 0 "[ . 1 . 2]" 2
2 1 2 THR N 1 8 ILE O 3.300 . 3.300 2.995 2.748 3.234 . 0 0 "[ . 1 . 2]" 2
3 1 10 HIS H 1 14 ARG O 2.300 . 2.300 2.011 1.799 2.301 0.001 17 0 "[ . 1 . 2]" 2
4 1 10 HIS N 1 14 ARG O 3.300 . 3.300 2.959 2.749 3.275 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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