NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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385133 |
1kvg   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kvg
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 60
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 4.680
_Distance_constraint_stats_list.Viol_max 0.028
_Distance_constraint_stats_list.Viol_rms 0.0018
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0111
_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 2 CYS 0.046 0.013 6 0 "[ . 1 . 2]"
1 3 HIS 0.005 0.004 6 0 "[ . 1 . 2]"
1 4 PHE 0.010 0.010 12 0 "[ . 1 . 2]"
1 5 GLY 0.167 0.028 18 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LEU 0.006 0.006 11 0 "[ . 1 . 2]"
1 8 GLY 0.172 0.028 18 0 "[ . 1 . 2]"
1 9 TRP 0.015 0.010 12 0 "[ . 1 . 2]"
1 10 VAL 0.046 0.013 6 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LYS 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 2 CYS HA 1 3 HIS H 3.000 . 3.000 2.255 2.118 2.694 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 11 CYS HA 3.000 . 3.000 2.153 2.019 2.692 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HB3 1 3 HIS H 4.400 . 4.400 2.880 2.139 3.891 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HB3 1 10 VAL H 5.500 . 5.500 4.584 3.082 5.513 0.013 6 0 "[ . 1 . 2]" 1
5 1 2 CYS HB3 1 11 CYS HA 5.500 . 5.500 3.506 2.313 4.383 . 0 0 "[ . 1 . 2]" 1
6 1 3 HIS H 1 3 HIS HD2 5.500 . 5.500 4.340 3.894 5.138 . 0 0 "[ . 1 . 2]" 1
7 1 3 HIS H 1 9 TRP HE3 5.500 . 5.500 4.547 2.937 5.436 . 0 0 "[ . 1 . 2]" 1
8 1 3 HIS H 1 9 TRP HZ3 5.500 . 5.500 4.961 3.949 5.504 0.004 6 0 "[ . 1 . 2]" 1
9 1 3 HIS H 1 10 VAL H 5.500 . 5.500 3.378 3.143 3.842 . 0 0 "[ . 1 . 2]" 1
10 1 3 HIS H 1 10 VAL HB 5.500 . 5.500 3.986 3.593 4.336 . 0 0 "[ . 1 . 2]" 1
11 1 3 HIS H 1 10 VAL MG1 5.500 . 6.500 4.487 4.203 4.707 . 0 0 "[ . 1 . 2]" 1
12 1 3 HIS H 1 10 VAL MG2 5.500 . 6.500 5.087 4.857 5.355 . 0 0 "[ . 1 . 2]" 1
13 1 3 HIS QB 1 4 PHE H . . 4.400 2.578 2.251 2.965 . 0 0 "[ . 1 . 2]" 1
14 1 3 HIS HD2 1 4 PHE H 5.500 . 5.500 3.937 3.690 4.356 . 0 0 "[ . 1 . 2]" 1
15 1 3 HIS HD2 1 5 GLY HA2 5.500 . 5.500 3.514 2.738 4.303 . 0 0 "[ . 1 . 2]" 1
16 1 3 HIS HD2 1 5 GLY HA3 5.500 . 5.500 3.268 2.849 4.401 . 0 0 "[ . 1 . 2]" 1
17 1 3 HIS HD2 1 10 VAL MG1 5.500 . 6.500 4.397 3.890 5.325 . 0 0 "[ . 1 . 2]" 1
18 1 3 HIS HD2 1 10 VAL MG2 5.500 . 6.500 4.457 3.811 5.348 . 0 0 "[ . 1 . 2]" 1
19 1 3 HIS HE1 1 10 VAL HB 5.500 . 5.500 3.987 2.975 4.399 . 0 0 "[ . 1 . 2]" 1
20 1 3 HIS HE1 1 10 VAL MG1 5.500 . 6.500 2.945 2.400 3.444 . 0 0 "[ . 1 . 2]" 1
21 1 3 HIS HE1 1 10 VAL MG2 5.500 . 6.500 5.163 4.229 5.473 . 0 0 "[ . 1 . 2]" 1
22 1 4 PHE H 1 9 TRP HE3 5.500 . 5.500 3.856 3.543 4.428 . 0 0 "[ . 1 . 2]" 1
23 1 4 PHE H 1 9 TRP HZ3 5.500 . 5.500 3.035 2.731 3.924 . 0 0 "[ . 1 . 2]" 1
24 1 4 PHE HA 1 5 GLY H 3.500 . 3.500 2.219 2.149 2.285 . 0 0 "[ . 1 . 2]" 1
25 1 4 PHE HA 1 9 TRP HA 3.000 . 3.000 2.547 2.292 3.010 0.010 12 0 "[ . 1 . 2]" 1
26 1 4 PHE HA 1 9 TRP HE3 4.400 . 4.400 2.959 2.649 4.220 . 0 0 "[ . 1 . 2]" 1
27 1 4 PHE HA 1 9 TRP HZ3 5.500 . 5.500 4.112 3.800 5.265 . 0 0 "[ . 1 . 2]" 1
28 1 4 PHE HA 1 10 VAL H 5.500 . 5.500 3.113 2.740 3.681 . 0 0 "[ . 1 . 2]" 1
29 1 4 PHE QD 1 8 GLY HA2 . . 5.500 4.006 3.164 4.334 . 0 0 "[ . 1 . 2]" 1
30 1 4 PHE QD 1 9 TRP HA . . 5.500 3.540 3.247 3.930 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLY H 1 8 GLY H 4.400 . 4.400 4.374 4.196 4.428 0.028 18 0 "[ . 1 . 2]" 1
32 1 5 GLY H 1 9 TRP HA 5.500 . 5.500 3.401 3.250 3.605 . 0 0 "[ . 1 . 2]" 1
33 1 5 GLY H 1 10 VAL MG1 5.500 . 6.500 4.918 4.539 5.444 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLY H 1 10 VAL MG2 5.500 . 6.500 2.756 2.492 3.193 . 0 0 "[ . 1 . 2]" 1
35 1 5 GLY HA2 1 6 PRO HD2 5.500 . 5.500 3.285 2.970 3.482 . 0 0 "[ . 1 . 2]" 1
36 1 5 GLY HA2 1 6 PRO HD3 5.500 . 5.500 2.576 2.400 2.842 . 0 0 "[ . 1 . 2]" 1
37 1 5 GLY HA3 1 6 PRO HD2 5.500 . 5.500 2.398 2.199 2.539 . 0 0 "[ . 1 . 2]" 1
38 1 5 GLY HA3 1 6 PRO HD3 4.400 . 4.400 2.754 2.514 3.126 . 0 0 "[ . 1 . 2]" 1
39 1 5 GLY HA3 1 7 LEU H 5.500 . 5.500 3.774 3.560 3.953 . 0 0 "[ . 1 . 2]" 1
40 1 5 GLY HA3 1 10 VAL QG 5.500 . 8.300 2.430 2.290 2.872 . 0 0 "[ . 1 . 2]" 1
41 1 6 PRO HA 1 8 GLY H 5.500 . 5.500 4.102 3.949 4.219 . 0 0 "[ . 1 . 2]" 1
42 1 6 PRO HB2 1 7 LEU H 4.400 . 4.400 2.880 2.455 3.477 . 0 0 "[ . 1 . 2]" 1
43 1 6 PRO HD2 1 7 LEU H 5.500 . 5.500 2.906 2.808 3.027 . 0 0 "[ . 1 . 2]" 1
44 1 6 PRO HD3 1 7 LEU H 5.500 . 5.500 4.131 3.938 4.308 . 0 0 "[ . 1 . 2]" 1
45 1 7 LEU H 1 7 LEU MD1 5.500 . 6.500 3.813 3.789 3.988 . 0 0 "[ . 1 . 2]" 1
46 1 7 LEU H 1 7 LEU MD2 5.500 . 6.500 3.346 2.469 3.548 . 0 0 "[ . 1 . 2]" 1
47 1 7 LEU H 1 7 LEU HG 5.500 . 5.500 2.791 2.515 4.220 . 0 0 "[ . 1 . 2]" 1
48 1 7 LEU H 1 8 GLY H 3.500 . 3.500 3.394 3.200 3.506 0.006 11 0 "[ . 1 . 2]" 1
49 1 8 GLY H 1 8 GLY HA2 3.000 . 3.000 2.276 2.268 2.284 . 0 0 "[ . 1 . 2]" 1
50 1 8 GLY HA3 1 9 TRP H 3.000 . 3.000 2.205 2.188 2.239 . 0 0 "[ . 1 . 2]" 1
51 1 9 TRP H 1 9 TRP HD1 5.500 . 5.500 4.519 3.014 5.033 . 0 0 "[ . 1 . 2]" 1
52 1 9 TRP HA 1 10 VAL H 3.500 . 3.500 2.181 2.116 2.314 . 0 0 "[ . 1 . 2]" 1
53 1 9 TRP HE3 1 10 VAL H 5.500 . 5.500 4.000 3.584 4.299 . 0 0 "[ . 1 . 2]" 1
54 1 10 VAL H 1 10 VAL HB 3.500 . 3.500 2.447 2.398 2.607 . 0 0 "[ . 1 . 2]" 1
55 1 10 VAL HA 1 11 CYS H 3.000 . 3.000 2.182 2.136 2.222 . 0 0 "[ . 1 . 2]" 1
56 1 10 VAL QG 1 12 LYS H 5.500 . 8.300 4.213 2.794 5.234 . 0 0 "[ . 1 . 2]" 1
57 1 10 VAL MG1 1 11 CYS H 5.500 . 6.500 2.883 2.463 3.325 . 0 0 "[ . 1 . 2]" 1
58 1 10 VAL MG2 1 11 CYS H 5.500 . 6.500 4.083 3.916 4.235 . 0 0 "[ . 1 . 2]" 1
59 1 11 CYS HA 1 12 LYS H 3.000 . 3.000 2.221 2.094 2.358 . 0 0 "[ . 1 . 2]" 1
60 1 12 LYS H 1 12 LYS QD . . 5.500 3.984 1.877 4.725 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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