NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
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634060 |
6bvw   |
30381 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bvw
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 45
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 236.761
_Distance_constraint_stats_list.Viol_max 0.387
_Distance_constraint_stats_list.Viol_rms 0.0381
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0091
_Distance_constraint_stats_list.Viol_average_violations_only 0.0987
_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 6.380 0.387 22 0 "[ . 1 . 2 ]"
1 3 ALA 6.899 0.366 10 0 "[ . 1 . 2 ]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 ILE 0.109 0.068 23 0 "[ . 1 . 2 ]"
1 6 PRO 0.033 0.033 5 0 "[ . 1 . 2 ]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 ILE 4.318 0.292 22 0 "[ . 1 . 2 ]"
1 9 CYS 0.442 0.104 9 0 "[ . 1 . 2 ]"
1 10 HIS 0.198 0.113 24 0 "[ . 1 . 2 ]"
1 12 MMO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 ARG 0.198 0.113 24 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 3.130 . 3.130 2.466 2.313 2.633 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 THR H 1 2 THR MG 3.320 . 3.320 2.489 2.063 3.707 0.387 22 0 "[ . 1 . 2 ]" 1
3 1 2 THR H 1 2 THR HB 4.090 . 4.090 3.158 2.445 3.758 . 0 0 "[ . 1 . 2 ]" 1
4 1 2 THR HA 1 2 THR MG 3.250 . 3.250 3.023 2.126 3.197 . 0 0 "[ . 1 . 2 ]" 1
5 1 1 CYS HA 1 2 THR H 2.810 . 2.810 2.317 2.140 2.500 . 0 0 "[ . 1 . 2 ]" 1
6 1 5 ILE H 1 5 ILE HB 3.450 . 3.450 2.750 2.256 3.266 . 0 0 "[ . 1 . 2 ]" 1
7 1 5 ILE H 1 5 ILE HG13 4.910 . 4.910 4.199 3.450 4.978 0.068 23 0 "[ . 1 . 2 ]" 1
8 1 5 ILE H 1 5 ILE MD 5.010 . 5.010 3.735 2.586 4.702 . 0 0 "[ . 1 . 2 ]" 1
9 1 2 THR HA 1 3 ALA H 2.820 . 2.820 2.850 2.295 3.186 0.366 10 0 "[ . 1 . 2 ]" 1
10 1 2 THR MG 1 3 ALA H 3.270 . 3.270 3.085 1.912 3.597 0.327 5 0 "[ . 1 . 2 ]" 1
11 1 3 ALA H 1 3 ALA MB 3.480 . 3.480 2.599 2.268 2.884 . 0 0 "[ . 1 . 2 ]" 1
12 1 3 ALA MB 1 4 SER H 4.270 . 4.270 3.099 2.489 3.721 . 0 0 "[ . 1 . 2 ]" 1
13 1 8 ILE HA 1 8 ILE HG13 4.160 . 4.160 3.096 1.979 3.795 . 0 0 "[ . 1 . 2 ]" 1
14 1 8 ILE HA 1 8 ILE MD 4.000 . 4.000 3.439 2.237 4.162 0.162 2 0 "[ . 1 . 2 ]" 1
15 1 8 ILE HA 1 8 ILE MG 3.490 . 3.490 2.657 2.109 3.199 . 0 0 "[ . 1 . 2 ]" 1
16 1 5 ILE HA 1 5 ILE HG13 4.080 . 4.080 3.237 2.375 3.804 . 0 0 "[ . 1 . 2 ]" 1
17 1 5 ILE HA 1 5 ILE MD 3.060 . 3.060 2.358 1.948 3.069 0.009 20 0 "[ . 1 . 2 ]" 1
18 1 7 PRO HA 1 8 ILE H 2.980 . 2.980 2.189 2.151 2.372 . 0 0 "[ . 1 . 2 ]" 1
19 1 8 ILE H 1 8 ILE HB 3.960 . 3.960 2.989 2.163 3.925 . 0 0 "[ . 1 . 2 ]" 1
20 1 7 PRO HB3 1 8 ILE H 4.640 . 4.640 3.965 3.489 4.249 . 0 0 "[ . 1 . 2 ]" 1
21 1 6 PRO HA 1 7 PRO HD3 3.170 . 3.170 2.306 2.262 2.391 . 0 0 "[ . 1 . 2 ]" 1
22 1 5 ILE HA 1 6 PRO HA 2.840 . 2.840 2.019 1.877 2.242 . 0 0 "[ . 1 . 2 ]" 1
23 1 5 ILE MD 1 6 PRO HA 3.330 . 3.330 2.591 1.989 3.363 0.033 5 0 "[ . 1 . 2 ]" 1
24 1 5 ILE HA 1 7 PRO HD3 4.420 . 4.420 2.627 1.999 3.365 . 0 0 "[ . 1 . 2 ]" 1
25 1 1 CYS HA 1 9 CYS HA 2.890 . 2.890 2.087 1.954 2.515 . 0 0 "[ . 1 . 2 ]" 1
26 1 9 CYS H 1 9 CYS HB3 4.090 . 4.090 3.683 3.590 3.867 . 0 0 "[ . 1 . 2 ]" 1
27 1 8 ILE HA 1 9 CYS H 2.810 . 2.810 2.183 2.140 2.299 . 0 0 "[ . 1 . 2 ]" 1
28 1 8 ILE H 1 8 ILE MG 4.730 . 4.730 3.015 1.868 3.848 . 0 0 "[ . 1 . 2 ]" 1
29 1 8 ILE H 1 8 ILE MD 4.750 . 4.750 3.537 2.130 4.492 . 0 0 "[ . 1 . 2 ]" 1
30 1 8 ILE MG 1 9 CYS H 4.130 . 4.130 3.371 2.256 4.162 0.032 19 0 "[ . 1 . 2 ]" 1
31 1 8 ILE MD 1 9 CYS H 5.190 . 5.190 4.223 2.026 5.294 0.104 9 0 "[ . 1 . 2 ]" 1
32 1 8 ILE HB 1 9 CYS H 4.940 . 4.940 3.962 2.743 4.510 . 0 0 "[ . 1 . 2 ]" 1
33 1 9 CYS HA 1 10 HIS H 2.770 . 2.770 2.183 2.140 2.325 . 0 0 "[ . 1 . 2 ]" 1
34 1 14 ARG H 1 14 ARG HB3 3.900 . 3.900 3.549 3.223 3.702 . 0 0 "[ . 1 . 2 ]" 1
35 1 3 ALA H 1 8 ILE MG 5.500 . 5.500 5.036 2.903 5.792 0.292 22 0 "[ . 1 . 2 ]" 1
36 1 3 ALA H 1 8 ILE MD 5.500 . 5.500 5.266 3.990 5.670 0.170 7 0 "[ . 1 . 2 ]" 1
37 1 10 HIS H 1 14 ARG HB3 4.880 . 4.880 4.497 3.809 4.993 0.113 24 0 "[ . 1 . 2 ]" 1
38 1 10 HIS H 1 14 ARG H 4.450 . 4.450 4.017 3.338 4.475 0.025 10 0 "[ . 1 . 2 ]" 1
39 1 2 THR H 1 8 ILE H 3.600 . 3.600 3.402 2.637 3.687 0.087 19 0 "[ . 1 . 2 ]" 1
40 1 2 THR H 1 8 ILE MD 5.500 . 5.500 4.538 3.193 5.613 0.113 8 0 "[ . 1 . 2 ]" 1
41 1 5 ILE H 1 5 ILE MG 4.440 . 4.440 2.881 1.930 3.905 . 0 0 "[ . 1 . 2 ]" 1
42 1 12 MMO HA 1 14 ARG H 4.110 . 4.110 3.941 3.856 4.067 . 0 0 "[ . 1 . 2 ]" 1
43 1 8 ILE H 1 8 ILE HG13 4.950 . 4.950 3.825 1.948 5.008 0.058 5 0 "[ . 1 . 2 ]" 1
44 1 2 THR MG 1 8 ILE H 4.740 . 4.740 3.871 1.812 4.860 0.120 9 0 "[ . 1 . 2 ]" 1
45 1 2 THR H 1 9 CYS HA 3.960 . 3.960 3.702 2.797 4.015 0.055 16 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 2
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 35.358
_Distance_constraint_stats_list.Viol_max 0.158
_Distance_constraint_stats_list.Viol_rms 0.0495
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0307
_Distance_constraint_stats_list.Viol_average_violations_only 0.0818
_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 1.473 0.158 19 0 "[ . 1 . 2 ]"
1 8 ILE 1.473 0.158 19 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 2.275 1.778 2.458 0.158 19 0 "[ . 1 . 2 ]" 2
2 1 2 THR N 1 8 ILE O 3.300 . 3.300 3.127 2.689 3.334 0.034 15 0 "[ . 1 . 2 ]" 2
stop_
save_
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