NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
579184 |
2moz   |
19115 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2moz
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 48
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 31.832
_Distance_constraint_stats_list.Viol_max 0.511
_Distance_constraint_stats_list.Viol_rms 0.0490
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0066
_Distance_constraint_stats_list.Viol_average_violations_only 0.3183
_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 9 ARG 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 0.000 0.000 . 0 "[ . 1]"
1 11 SER 0.000 0.000 . 0 "[ . 1]"
1 12 ILE 0.000 0.000 . 0 "[ . 1]"
1 13 ILE 0.000 0.000 . 0 "[ . 1]"
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 THR 0.000 0.000 . 0 "[ . 1]"
1 18 VAL 0.000 0.000 . 0 "[ . 1]"
1 19 ALA 0.000 0.000 . 0 "[ . 1]"
1 23 PHE 3.183 0.511 7 1 "[ . + 1]"
1 25 PRO 0.000 0.000 . 0 "[ . 1]"
1 26 VAL 0.000 0.000 . 0 "[ . 1]"
1 28 VAL 0.000 0.000 . 0 "[ . 1]"
1 29 ILE 0.000 0.000 . 0 "[ . 1]"
1 30 LEU 0.000 0.000 . 0 "[ . 1]"
1 31 LEU 0.000 0.000 . 0 "[ . 1]"
1 32 GLY 0.000 0.000 . 0 "[ . 1]"
1 33 VAL 0.000 0.000 . 0 "[ . 1]"
1 34 VAL 0.000 0.000 . 0 "[ . 1]"
1 35 GLY 0.000 0.000 . 0 "[ . 1]"
1 36 LEU 0.000 0.000 . 0 "[ . 1]"
1 37 SER 0.000 0.000 . 0 "[ . 1]"
1 38 ALA 0.000 0.000 . 0 "[ . 1]"
1 39 LEU 0.000 0.000 . 0 "[ . 1]"
1 40 THR 0.000 0.000 . 0 "[ . 1]"
1 41 GLY 0.000 0.000 . 0 "[ . 1]"
1 48 LEU 0.000 0.000 . 0 "[ . 1]"
1 49 PRO 0.000 0.000 . 0 "[ . 1]"
1 50 ALA 0.000 0.000 . 0 "[ . 1]"
1 52 ALA 0.000 0.000 . 0 "[ . 1]"
1 53 ILE 0.000 0.000 . 0 "[ . 1]"
1 54 PHE 0.000 0.000 . 0 "[ . 1]"
1 55 ILE 0.000 0.000 . 0 "[ . 1]"
1 56 GLY 0.000 0.000 . 0 "[ . 1]"
1 57 LEU 0.000 0.000 . 0 "[ . 1]"
1 58 THR 0.000 0.000 . 0 "[ . 1]"
1 59 ILE 0.000 0.000 . 0 "[ . 1]"
1 60 TYR 0.000 0.000 . 0 "[ . 1]"
1 61 ALA 0.000 0.000 . 0 "[ . 1]"
1 62 ILE 0.000 0.000 . 0 "[ . 1]"
1 63 GLN 3.183 0.511 7 1 "[ . + 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 9 ARG CA 1 10 VAL CA 5.000 . 8.000 3.816 3.808 3.824 . 0 0 "[ . 1]" 1
2 1 11 SER CA 1 12 ILE CA 5.000 . 8.000 3.819 3.811 3.831 . 0 0 "[ . 1]" 1
3 1 11 SER CB 1 12 ILE CD1 5.000 . 8.000 6.417 5.282 7.637 . 0 0 "[ . 1]" 1
4 1 11 SER CB 1 12 ILE CG2 5.000 . 8.000 6.197 5.001 6.708 . 0 0 "[ . 1]" 1
5 1 13 ILE CD1 1 14 GLY CA 5.000 . 8.000 6.531 3.942 6.993 . 0 0 "[ . 1]" 1
6 1 13 ILE CG2 1 14 GLY CA 5.000 . 8.000 4.749 4.145 6.028 . 0 0 "[ . 1]" 1
7 1 14 GLY CA 1 15 THR CB 5.000 . 8.000 4.835 4.805 4.865 . 0 0 "[ . 1]" 1
8 1 14 GLY CA 1 15 THR CG2 5.000 . 8.000 6.203 6.183 6.228 . 0 0 "[ . 1]" 1
9 1 18 VAL CA 1 19 ALA CA 5.000 . 8.000 3.799 3.797 3.802 . 0 0 "[ . 1]" 1
10 1 18 VAL CB 1 19 ALA CB 5.000 . 8.000 5.137 5.117 5.182 . 0 0 "[ . 1]" 1
11 1 18 VAL CG2 1 19 ALA CB 5.000 . 8.000 5.748 4.281 6.562 . 0 0 "[ . 1]" 1
12 1 23 PHE CZ 1 63 GLN CG 5.000 . 8.000 8.318 8.103 8.511 0.511 7 1 "[ . + 1]" 1
13 1 25 PRO CD 1 26 VAL CB 5.000 . 8.000 5.946 5.881 6.012 . 0 0 "[ . 1]" 1
14 1 28 VAL CA 1 29 ILE CB 5.000 . 8.000 4.859 4.836 4.887 . 0 0 "[ . 1]" 1
15 1 28 VAL CA 1 29 ILE CD1 5.000 . 8.000 6.239 5.438 7.299 . 0 0 "[ . 1]" 1
16 1 29 ILE CA 1 30 LEU CA 5.000 . 8.000 3.818 3.812 3.830 . 0 0 "[ . 1]" 1
17 1 29 ILE CG2 1 30 LEU CA 5.000 . 8.000 4.916 4.041 5.942 . 0 0 "[ . 1]" 1
18 1 31 LEU CB 1 32 GLY CA 5.000 . 8.000 4.415 4.403 4.428 . 0 0 "[ . 1]" 1
19 1 32 GLY CA 1 33 VAL CB 5.000 . 8.000 4.877 4.862 4.906 . 0 0 "[ . 1]" 1
20 1 34 VAL CB 1 35 GLY CA 5.000 . 8.000 4.433 4.416 4.473 . 0 0 "[ . 1]" 1
21 1 35 GLY CA 1 36 LEU CB 5.000 . 8.000 4.827 4.805 4.845 . 0 0 "[ . 1]" 1
22 1 35 GLY CA 1 36 LEU CG 5.000 . 8.000 5.405 5.062 6.213 . 0 0 "[ . 1]" 1
23 1 36 LEU CB 1 37 SER CA 5.000 . 8.000 4.538 4.510 4.584 . 0 0 "[ . 1]" 1
24 1 36 LEU CG 1 37 SER CA 5.000 . 8.000 5.799 4.925 6.062 . 0 0 "[ . 1]" 1
25 1 37 SER CA 1 38 ALA CA 5.000 . 8.000 3.787 3.774 3.797 . 0 0 "[ . 1]" 1
26 1 37 SER CA 1 38 ALA CB 5.000 . 8.000 4.850 4.842 4.856 . 0 0 "[ . 1]" 1
27 1 39 LEU CA 1 40 THR CA 5.000 . 8.000 3.855 3.845 3.864 . 0 0 "[ . 1]" 1
28 1 40 THR CB 1 41 GLY CA 5.000 . 8.000 4.708 4.582 4.811 . 0 0 "[ . 1]" 1
29 1 48 LEU CA 1 49 PRO CD 5.000 . 8.000 3.008 2.989 3.037 . 0 0 "[ . 1]" 1
30 1 48 LEU CG 1 49 PRO CD 5.000 . 8.000 4.677 3.893 4.846 . 0 0 "[ . 1]" 1
31 1 49 PRO CD 1 50 ALA CA 5.000 . 8.000 5.169 4.881 5.276 . 0 0 "[ . 1]" 1
32 1 49 PRO CD 1 50 ALA CB 5.000 . 8.000 5.603 5.243 5.741 . 0 0 "[ . 1]" 1
33 1 52 ALA CA 1 53 ILE CA 5.000 . 8.000 3.806 3.799 3.818 . 0 0 "[ . 1]" 1
34 1 52 ALA CA 1 53 ILE CB 5.000 . 8.000 4.869 4.856 4.903 . 0 0 "[ . 1]" 1
35 1 54 PHE CA 1 55 ILE CA 5.000 . 8.000 3.801 3.795 3.809 . 0 0 "[ . 1]" 1
36 1 55 ILE CA 1 56 GLY CA 5.000 . 8.000 3.792 3.785 3.800 . 0 0 "[ . 1]" 1
37 1 55 ILE CB 1 56 GLY CA 5.000 . 8.000 4.436 4.417 4.464 . 0 0 "[ . 1]" 1
38 1 55 ILE CG1 1 56 GLY CA 5.000 . 8.000 5.921 5.897 5.965 . 0 0 "[ . 1]" 1
39 1 55 ILE CG2 1 56 GLY CA 5.000 . 8.000 4.541 4.271 4.648 . 0 0 "[ . 1]" 1
40 1 56 GLY CA 1 57 LEU CB 5.000 . 8.000 4.853 4.829 4.878 . 0 0 "[ . 1]" 1
41 1 56 GLY CA 1 57 LEU CG 5.000 . 8.000 5.830 5.145 6.240 . 0 0 "[ . 1]" 1
42 1 58 THR CA 1 59 ILE CB 5.000 . 8.000 4.855 4.839 4.879 . 0 0 "[ . 1]" 1
43 1 58 THR CA 1 59 ILE CG2 5.000 . 8.000 6.103 5.120 6.229 . 0 0 "[ . 1]" 1
44 1 60 TYR CA 1 61 ALA CB 5.000 . 8.000 4.888 4.861 4.917 . 0 0 "[ . 1]" 1
45 1 61 ALA CA 1 62 ILE CA 5.000 . 8.000 3.821 3.778 3.843 . 0 0 "[ . 1]" 1
46 1 61 ALA CA 1 62 ILE CB 5.000 . 8.000 4.880 4.789 4.933 . 0 0 "[ . 1]" 1
47 1 61 ALA CA 1 62 ILE CG2 5.000 . 8.000 5.969 4.801 6.274 . 0 0 "[ . 1]" 1
48 1 62 ILE CB 1 63 GLN CA 5.000 . 8.000 4.479 4.410 4.553 . 0 0 "[ . 1]" 1
stop_
save_
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