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 |
|
|
406900 |
1xy8   |
6425 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xy8
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 46
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 19.890
_Distance_constraint_stats_list.Viol_max 0.114
_Distance_constraint_stats_list.Viol_rms 0.0169
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0523
_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 TYR 0.000 0.000 . 0 "[ . 1]"
1 2 CYS 0.430 0.086 6 0 "[ . 1]"
1 3 LYS 0.430 0.086 6 0 "[ . 1]"
1 4 PHE 0.000 0.000 . 0 "[ . 1]"
1 5 GLU 1.027 0.111 9 0 "[ . 1]"
1 6 DTR 0.000 0.000 . 0 "[ . 1]"
1 7 IAM 0.000 0.000 . 0 "[ . 1]"
1 8 THR 0.545 0.114 6 0 "[ . 1]"
1 9 PHE 0.000 0.000 . 0 "[ . 1]"
1 11 SER 0.018 0.018 7 0 "[ . 1]"
1 12 CYS 0.000 0.000 . 0 "[ . 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 1 TYR HA 1 1 TYR HB3 . . 3.050 2.513 2.422 2.695 . 0 0 "[ . 1]" 1
2 1 1 TYR HA 1 2 CYS H . . 2.900 2.648 2.487 2.739 . 0 0 "[ . 1]" 1
3 1 1 TYR HB3 1 2 CYS H . . 3.520 2.515 1.996 3.450 . 0 0 "[ . 1]" 1
4 1 2 CYS H 1 2 CYS HB3 . . 3.520 3.375 3.176 3.487 . 0 0 "[ . 1]" 1
5 1 2 CYS H 1 3 LYS H . . 3.140 2.844 2.241 3.094 . 0 0 "[ . 1]" 1
6 1 2 CYS HA 1 3 LYS H . . 3.550 3.593 3.550 3.636 0.086 6 0 "[ . 1]" 1
7 1 2 CYS HA 1 12 CYS H . . 3.360 2.872 1.949 3.343 . 0 0 "[ . 1]" 1
8 1 2 CYS HB3 1 3 LYS H . . 3.670 2.330 1.943 3.625 . 0 0 "[ . 1]" 1
9 1 2 CYS HB3 1 11 SER HA . . 5.500 3.009 2.154 3.723 . 0 0 "[ . 1]" 1
10 1 3 LYS HA 1 4 PHE H . . 2.830 2.416 2.177 2.774 . 0 0 "[ . 1]" 1
11 1 4 PHE H 1 4 PHE HB3 . . 3.450 3.406 3.311 3.440 . 0 0 "[ . 1]" 1
12 1 4 PHE H 1 5 GLU H . . 3.520 3.090 2.802 3.332 . 0 0 "[ . 1]" 1
13 1 4 PHE HA 1 9 PHE HA . . 3.240 2.702 2.142 2.805 . 0 0 "[ . 1]" 1
14 1 4 PHE HA 1 11 SER H . . 3.920 3.321 2.680 3.894 . 0 0 "[ . 1]" 1
15 1 4 PHE HA 1 11 SER HA . . 5.500 3.205 2.884 3.553 . 0 0 "[ . 1]" 1
16 1 4 PHE HB3 1 5 GLU H . . 3.390 2.511 2.182 3.384 . 0 0 "[ . 1]" 1
17 1 5 GLU H 1 5 GLU HB2 . . 4.140 3.259 3.090 3.294 . 0 0 "[ . 1]" 1
18 1 5 GLU H 1 5 GLU QB . . 3.540 3.107 2.992 3.165 . 0 0 "[ . 1]" 1
19 1 5 GLU H 1 5 GLU HB3 . . 4.140 3.928 3.836 4.094 . 0 0 "[ . 1]" 1
20 1 5 GLU H 1 9 PHE HA . . 5.070 4.155 3.757 5.021 . 0 0 "[ . 1]" 1
21 1 5 GLU HA 1 5 GLU HB2 . . 2.830 2.906 2.862 2.941 0.111 9 0 "[ . 1]" 1
22 1 5 GLU HA 1 5 GLU QB . . 2.600 2.563 2.557 2.566 . 0 0 "[ . 1]" 1
23 1 5 GLU HA 1 5 GLU HB3 . . 2.830 2.851 2.809 2.898 0.068 10 0 "[ . 1]" 1
24 1 5 GLU HA 1 8 THR MG . . 6.530 6.255 5.876 6.560 0.030 4 0 "[ . 1]" 1
25 1 5 GLU QB 1 8 THR MG . . 4.930 3.675 3.562 3.899 . 0 0 "[ . 1]" 1
26 1 5 GLU HB2 1 6 DTR HD1 . . 5.500 5.102 4.794 5.397 . 0 0 "[ . 1]" 1
27 1 5 GLU HB2 1 8 THR MG . . 5.070 4.340 4.074 4.695 . 0 0 "[ . 1]" 1
28 1 5 GLU HB3 1 6 DTR HD1 . . 5.500 4.619 4.153 4.874 . 0 0 "[ . 1]" 1
29 1 5 GLU HB3 1 8 THR MG . . 5.070 3.976 3.784 4.209 . 0 0 "[ . 1]" 1
30 1 5 GLU QG 1 6 DTR HD1 . . 6.380 4.249 3.623 5.013 . 0 0 "[ . 1]" 1
31 1 5 GLU QG 1 8 THR MG . . 7.400 4.321 3.168 4.859 . 0 0 "[ . 1]" 1
32 1 6 DTR HA 1 6 DTR HD1 . . 4.480 4.078 3.606 4.373 . 0 0 "[ . 1]" 1
33 1 6 DTR HA 1 6 DTR HE3 . . 4.290 3.415 3.083 4.065 . 0 0 "[ . 1]" 1
34 1 6 DTR HA 1 8 THR H . . 4.630 4.454 4.067 4.583 . 0 0 "[ . 1]" 1
35 1 7 IAM HA 1 8 THR MG . . 5.690 5.145 4.997 5.249 . 0 0 "[ . 1]" 1
36 1 8 THR H 1 8 THR HB . . 3.360 3.404 3.300 3.474 0.114 6 0 "[ . 1]" 1
37 1 8 THR H 1 8 THR MG . . 4.200 2.756 2.356 3.154 . 0 0 "[ . 1]" 1
38 1 8 THR H 1 9 PHE H . . 4.660 4.548 4.467 4.625 . 0 0 "[ . 1]" 1
39 1 8 THR HA 1 8 THR HB . . 2.800 2.699 2.605 2.798 . 0 0 "[ . 1]" 1
40 1 8 THR HA 1 9 PHE H . . 3.170 2.608 2.365 2.789 . 0 0 "[ . 1]" 1
41 1 8 THR HB 1 9 PHE H . . 3.170 2.302 1.941 2.803 . 0 0 "[ . 1]" 1
42 1 8 THR MG 1 9 PHE H . . 4.610 3.350 2.998 3.534 . 0 0 "[ . 1]" 1
43 1 9 PHE H 1 9 PHE HB3 . . 3.700 3.314 3.243 3.403 . 0 0 "[ . 1]" 1
44 1 9 PHE HA 1 9 PHE HB3 . . 2.990 2.927 2.851 2.989 . 0 0 "[ . 1]" 1
45 1 11 SER H 1 11 SER HA . . 2.830 2.474 2.169 2.848 0.018 7 0 "[ . 1]" 1
46 1 12 CYS H 1 12 CYS HA . . 2.800 2.510 2.194 2.778 . 0 0 "[ . 1]" 1
stop_
save_
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