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 |
|
|
572760 |
2rtv   |
11539 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rtv
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 51
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 0.974
_Distance_constraint_stats_list.Viol_max 0.008
_Distance_constraint_stats_list.Viol_rms 0.0005
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0029
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.008 0.005 19 0 "[ . 1 . 2]"
1 4 PHE 0.006 0.002 20 0 "[ . 1 . 2]"
1 5 ARG 0.001 0.001 8 0 "[ . 1 . 2]"
1 6 VAL 0.034 0.008 16 0 "[ . 1 . 2]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 TYR 0.034 0.008 16 0 "[ . 1 . 2]"
1 14 ARG 0.001 0.001 8 0 "[ . 1 . 2]"
1 15 ARG 0.006 0.002 20 0 "[ . 1 . 2]"
1 16 CYS 0.008 0.005 19 0 "[ . 1 . 2]"
1 17 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 1 LYS HA 1 2 TRP H 3.000 . 3.000 2.436 2.144 2.920 . 0 0 "[ . 1 . 2]" 1
2 1 2 TRP HA 1 2 TRP HD1 5.000 . 5.000 3.324 2.267 4.799 . 0 0 "[ . 1 . 2]" 1
3 1 2 TRP HA 1 3 CYS H 5.000 . 5.000 2.591 2.142 3.567 . 0 0 "[ . 1 . 2]" 1
4 1 2 TRP QB 1 3 CYS H 6.000 . 6.000 3.080 2.005 4.017 . 0 0 "[ . 1 . 2]" 1
5 1 3 CYS HA 1 4 PHE H 3.000 . 3.000 2.240 2.139 2.617 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS HA 1 16 CYS HA 3.000 . 3.000 2.595 2.019 3.005 0.005 19 0 "[ . 1 . 2]" 1
7 1 3 CYS HB3 1 4 PHE H 5.000 . 5.000 3.310 2.016 4.257 . 0 0 "[ . 1 . 2]" 1
8 1 4 PHE H 1 15 ARG H 4.000 . 4.000 3.634 2.930 4.002 0.002 20 0 "[ . 1 . 2]" 1
9 1 4 PHE H 1 16 CYS HA 4.000 . 4.000 3.330 2.330 3.996 . 0 0 "[ . 1 . 2]" 1
10 1 4 PHE HA 1 5 ARG H 3.000 . 3.000 2.295 2.140 2.722 . 0 0 "[ . 1 . 2]" 1
11 1 4 PHE QB 1 5 ARG H 6.000 . 6.000 3.345 2.246 4.023 . 0 0 "[ . 1 . 2]" 1
12 1 5 ARG HA 1 6 VAL H 3.000 . 3.000 2.185 2.140 2.303 . 0 0 "[ . 1 . 2]" 1
13 1 5 ARG HA 1 14 ARG HA 3.000 . 3.000 2.533 1.990 3.001 0.001 8 0 "[ . 1 . 2]" 1
14 1 5 ARG HA 1 15 ARG H 5.000 . 5.000 3.360 2.238 4.185 . 0 0 "[ . 1 . 2]" 1
15 1 5 ARG HB2 1 6 VAL H 5.000 . 5.000 3.946 2.722 4.660 . 0 0 "[ . 1 . 2]" 1
16 1 6 VAL H 1 13 TYR H 4.000 . 4.000 3.930 3.605 4.008 0.008 16 0 "[ . 1 . 2]" 1
17 1 6 VAL H 1 14 ARG HA 4.000 . 4.000 3.163 2.481 3.771 . 0 0 "[ . 1 . 2]" 1
18 1 6 VAL HA 1 7 CYS H 3.000 . 3.000 2.188 2.143 2.351 . 0 0 "[ . 1 . 2]" 1
19 1 6 VAL HB 1 7 CYS H 5.000 . 5.000 3.946 2.872 4.403 . 0 0 "[ . 1 . 2]" 1
20 1 7 CYS HA 1 8 TYR H 3.000 . 3.000 2.188 2.134 2.419 . 0 0 "[ . 1 . 2]" 1
21 1 7 CYS HA 1 12 CYS HA 3.000 . 3.000 2.053 1.937 2.168 . 0 0 "[ . 1 . 2]" 1
22 1 7 CYS HA 1 13 TYR H 5.000 . 5.000 2.929 2.279 3.569 . 0 0 "[ . 1 . 2]" 1
23 1 7 CYS HB2 1 8 TYR H 5.000 . 5.000 4.296 3.796 4.617 . 0 0 "[ . 1 . 2]" 1
24 1 7 CYS HB3 1 8 TYR H 5.000 . 5.000 3.612 2.421 4.258 . 0 0 "[ . 1 . 2]" 1
25 1 8 TYR H 1 11 ILE H 4.000 . 4.000 3.242 2.653 3.829 . 0 0 "[ . 1 . 2]" 1
26 1 8 TYR H 1 12 CYS HA 4.000 . 4.000 2.876 2.281 3.690 . 0 0 "[ . 1 . 2]" 1
27 1 8 TYR HA 1 9 ARG H 5.000 . 5.000 2.458 2.268 2.697 . 0 0 "[ . 1 . 2]" 1
28 1 8 TYR QB 1 9 ARG H 6.000 . 6.000 2.599 1.960 3.491 . 0 0 "[ . 1 . 2]" 1
29 1 9 ARG H 1 9 ARG HG2 5.000 . 5.000 3.571 2.161 4.610 . 0 0 "[ . 1 . 2]" 1
30 1 9 ARG H 1 9 ARG HG3 5.000 . 5.000 3.418 1.997 4.466 . 0 0 "[ . 1 . 2]" 1
31 1 9 ARG H 1 10 GLY H 3.000 . 3.000 2.749 2.650 2.826 . 0 0 "[ . 1 . 2]" 1
32 1 9 ARG HA 1 10 GLY H 5.000 . 5.000 3.486 3.447 3.543 . 0 0 "[ . 1 . 2]" 1
33 1 9 ARG HB2 1 10 GLY H 5.000 . 5.000 3.553 2.910 4.059 . 0 0 "[ . 1 . 2]" 1
34 1 9 ARG HB3 1 10 GLY H 5.000 . 5.000 3.607 2.571 4.184 . 0 0 "[ . 1 . 2]" 1
35 1 10 GLY H 1 11 ILE H 3.000 . 3.000 2.376 2.046 2.814 . 0 0 "[ . 1 . 2]" 1
36 1 10 GLY HA2 1 11 ILE H 5.000 . 5.000 3.366 2.896 3.565 . 0 0 "[ . 1 . 2]" 1
37 1 10 GLY HA3 1 11 ILE H 5.000 . 5.000 3.029 2.669 3.518 . 0 0 "[ . 1 . 2]" 1
38 1 11 ILE H 1 11 ILE HG12 5.000 . 5.000 3.726 2.449 4.732 . 0 0 "[ . 1 . 2]" 1
39 1 11 ILE H 1 11 ILE HG13 5.000 . 5.000 3.399 2.246 4.742 . 0 0 "[ . 1 . 2]" 1
40 1 11 ILE HA 1 12 CYS H 3.000 . 3.000 2.350 2.141 2.588 . 0 0 "[ . 1 . 2]" 1
41 1 12 CYS HA 1 13 TYR H 3.000 . 3.000 2.197 2.141 2.376 . 0 0 "[ . 1 . 2]" 1
42 1 12 CYS HB3 1 13 TYR H 5.000 . 5.000 3.766 2.590 4.348 . 0 0 "[ . 1 . 2]" 1
43 1 13 TYR HA 1 14 ARG H 3.000 . 3.000 2.360 2.149 2.688 . 0 0 "[ . 1 . 2]" 1
44 1 13 TYR HB2 1 14 ARG H 5.000 . 5.000 3.304 1.993 4.325 . 0 0 "[ . 1 . 2]" 1
45 1 13 TYR HB3 1 14 ARG H 5.000 . 5.000 3.387 2.092 4.137 . 0 0 "[ . 1 . 2]" 1
46 1 14 ARG HA 1 15 ARG H 3.000 . 3.000 2.240 2.146 2.423 . 0 0 "[ . 1 . 2]" 1
47 1 15 ARG H 1 15 ARG QG 5.000 . 5.000 3.607 1.995 4.367 . 0 0 "[ . 1 . 2]" 1
48 1 15 ARG HA 1 16 CYS H 3.000 . 3.000 2.208 2.139 2.389 . 0 0 "[ . 1 . 2]" 1
49 1 15 ARG QB 1 16 CYS H 6.000 . 6.000 3.409 2.499 4.023 . 0 0 "[ . 1 . 2]" 1
50 1 16 CYS HA 1 17 ARG H 3.000 . 3.000 2.414 2.144 2.908 . 0 0 "[ . 1 . 2]" 1
51 1 16 CYS HB3 1 17 ARG H 5.000 . 5.000 3.586 2.049 4.486 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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