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 |
|
|
639097 |
6mk8   |
30524 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6mk8
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 69
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 8.172
_Distance_constraint_stats_list.Viol_max 0.292
_Distance_constraint_stats_list.Viol_rms 0.0212
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0442
_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 GLY 0.075 0.070 3 0 "[ .]"
1 2 LEU 0.258 0.092 3 0 "[ .]"
1 3 SER 0.100 0.054 2 0 "[ .]"
1 4 LEU 0.100 0.054 2 0 "[ .]"
1 5 LEU 0.124 0.049 1 0 "[ .]"
1 6 LEU 0.092 0.049 1 0 "[ .]"
1 7 SER 0.096 0.060 1 0 "[ .]"
1 8 LEU 0.071 0.032 4 0 "[ .]"
1 9 GLY 0.233 0.087 3 0 "[ .]"
1 10 LEU 0.417 0.078 4 0 "[ .]"
1 11 LYS 0.034 0.020 4 0 "[ .]"
1 12 LEU 0.637 0.087 3 0 "[ .]"
1 13 LEU 0.328 0.292 5 0 "[ .]"
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 GLY HA2 1 2 LEU H 3.000 . 3.500 2.818 2.158 3.505 0.005 4 0 "[ .]" 1
2 1 1 GLY HA3 1 2 LEU H 3.000 . 3.500 3.154 2.940 3.570 0.070 3 0 "[ .]" 1
3 1 2 LEU H 1 2 LEU QB 3.000 . 5.000 2.619 2.428 2.821 . 0 0 "[ .]" 1
4 1 2 LEU H 1 2 LEU MD1 3.000 . 4.500 3.650 3.493 3.848 . 0 0 "[ .]" 1
5 1 2 LEU H 1 2 LEU MD2 3.000 . 4.500 2.324 1.708 2.746 0.092 3 0 "[ .]" 1
6 1 2 LEU H 1 2 LEU HG 3.000 . 3.800 2.072 1.929 2.310 . 0 0 "[ .]" 1
7 1 2 LEU H 1 3 SER H 3.000 . 3.500 2.610 2.529 2.755 . 0 0 "[ .]" 1
8 1 2 LEU HA 1 3 SER H 3.000 . 3.500 3.422 3.391 3.485 . 0 0 "[ .]" 1
9 1 2 LEU HA 1 5 LEU H 4.000 . 5.000 3.363 3.191 3.772 . 0 0 "[ .]" 1
10 1 2 LEU QB 1 3 SER H 3.000 . 5.000 3.634 3.548 3.718 . 0 0 "[ .]" 1
11 1 2 LEU MD2 1 3 SER H 3.000 . 4.500 3.878 3.706 4.128 . 0 0 "[ .]" 1
12 1 2 LEU HG 1 3 SER H 3.000 . 3.800 2.365 2.097 2.563 . 0 0 "[ .]" 1
13 1 3 SER H 1 3 SER QB 3.000 . 5.000 2.471 2.200 2.629 . 0 0 "[ .]" 1
14 1 3 SER H 1 4 LEU H 3.000 . 3.500 2.605 2.507 2.781 . 0 0 "[ .]" 1
15 1 3 SER H 1 5 LEU H 4.000 . 6.000 4.194 3.909 4.490 . 0 0 "[ .]" 1
16 1 3 SER HA 1 4 LEU H 3.000 . 3.500 3.518 3.489 3.554 0.054 2 0 "[ .]" 1
17 1 3 SER HA 1 5 LEU H 4.000 . 5.000 4.252 4.043 4.452 . 0 0 "[ .]" 1
18 1 3 SER QB 1 4 LEU H 3.000 . 5.000 3.155 2.628 3.511 . 0 0 "[ .]" 1
19 1 4 LEU H 1 4 LEU HB2 3.000 . 3.800 2.284 2.194 2.347 . 0 0 "[ .]" 1
20 1 4 LEU H 1 4 LEU HB3 3.000 . 3.800 3.108 2.732 3.555 . 0 0 "[ .]" 1
21 1 4 LEU H 1 5 LEU H 3.000 . 3.500 2.654 2.450 2.863 . 0 0 "[ .]" 1
22 1 4 LEU H 1 6 LEU H 4.000 . 5.000 4.274 4.120 4.368 . 0 0 "[ .]" 1
23 1 4 LEU HA 1 5 LEU H 3.000 . 3.800 3.526 3.461 3.566 . 0 0 "[ .]" 1
24 1 4 LEU HA 1 6 LEU H 4.000 . 5.000 4.288 3.848 4.623 . 0 0 "[ .]" 1
25 1 4 LEU HB2 1 5 LEU H 3.000 . 3.800 3.384 2.875 3.736 . 0 0 "[ .]" 1
26 1 5 LEU H 1 5 LEU HB3 3.000 . 3.800 3.059 2.418 3.555 . 0 0 "[ .]" 1
27 1 5 LEU H 1 6 LEU H 3.000 . 3.500 2.724 2.612 2.781 . 0 0 "[ .]" 1
28 1 5 LEU HA 1 8 LEU H 3.000 . 3.800 3.648 3.512 3.832 0.032 4 0 "[ .]" 1
29 1 5 LEU HB2 1 6 LEU H 3.000 . 3.800 3.298 2.646 3.834 0.034 1 0 "[ .]" 1
30 1 5 LEU HB3 1 6 LEU H 3.000 . 3.800 3.216 2.664 3.849 0.049 1 0 "[ .]" 1
31 1 6 LEU H 1 6 LEU QB 3.000 . 5.000 2.347 2.089 2.697 . 0 0 "[ .]" 1
32 1 6 LEU HA 1 9 GLY H 3.000 . 3.800 3.162 3.058 3.424 . 0 0 "[ .]" 1
33 1 7 SER H 1 8 LEU H 4.000 . 5.000 2.841 2.828 2.862 . 0 0 "[ .]" 1
34 1 7 SER HA 1 10 LEU H 3.000 . 3.800 3.765 3.540 3.860 0.060 1 0 "[ .]" 1
35 1 8 LEU H 1 8 LEU QB 3.000 . 5.000 2.600 2.352 2.915 . 0 0 "[ .]" 1
36 1 8 LEU H 1 8 LEU HG 3.000 . 3.800 2.086 1.777 2.601 0.023 4 0 "[ .]" 1
37 1 8 LEU H 1 9 GLY H 3.000 . 3.500 2.503 2.416 2.656 . 0 0 "[ .]" 1
38 1 8 LEU HA 1 9 GLY H 3.000 . 3.800 3.475 3.472 3.486 . 0 0 "[ .]" 1
39 1 8 LEU HA 1 11 LYS H 3.000 . 3.800 3.389 3.165 3.803 0.003 4 0 "[ .]" 1
40 1 8 LEU QB 1 9 GLY H 3.000 . 5.000 3.236 2.845 3.573 . 0 0 "[ .]" 1
41 1 8 LEU HG 1 9 GLY H 3.000 . 3.800 2.854 2.033 3.807 0.007 1 0 "[ .]" 1
42 1 9 GLY H 1 10 LEU H 3.000 . 3.500 2.741 2.598 2.810 . 0 0 "[ .]" 1
43 1 9 GLY H 1 11 LYS H 4.000 . 6.000 4.061 3.766 4.697 . 0 0 "[ .]" 1
44 1 9 GLY H 1 12 LEU H 4.000 . 5.000 5.044 5.005 5.087 0.087 3 0 "[ .]" 1
45 1 9 GLY QA 1 10 LEU H 3.000 . 5.000 2.706 2.643 2.823 . 0 0 "[ .]" 1
46 1 9 GLY QA 1 12 LEU H 4.000 . 6.500 3.568 3.390 3.656 . 0 0 "[ .]" 1
47 1 9 GLY QA 1 12 LEU QB 3.000 . 5.300 3.076 2.423 3.409 . 0 0 "[ .]" 1
48 1 9 GLY QA 1 12 LEU QD 3.000 . 5.800 3.215 2.755 3.577 . 0 0 "[ .]" 1
49 1 9 GLY QA 1 12 LEU HG 4.000 . 6.500 4.421 3.666 5.238 . 0 0 "[ .]" 1
50 1 10 LEU H 1 10 LEU QB 3.000 . 5.000 2.385 2.049 2.647 . 0 0 "[ .]" 1
51 1 10 LEU H 1 10 LEU HG 3.000 . 3.800 2.613 1.843 3.823 0.023 2 0 "[ .]" 1
52 1 10 LEU H 1 11 LYS H 3.000 . 3.500 2.584 2.455 2.878 . 0 0 "[ .]" 1
53 1 10 LEU H 1 11 LYS QB 4.000 . 7.500 4.407 4.216 5.063 . 0 0 "[ .]" 1
54 1 10 LEU H 1 12 LEU H 4.000 . 6.000 4.087 3.892 4.195 . 0 0 "[ .]" 1
55 1 10 LEU HA 1 12 LEU H 3.000 . 3.800 3.858 3.840 3.878 0.078 4 0 "[ .]" 1
56 1 10 LEU QB 1 11 LYS H 3.000 . 5.000 3.216 2.203 3.670 . 0 0 "[ .]" 1
57 1 10 LEU HG 1 11 LYS H 3.000 . 3.800 2.612 2.121 3.811 0.011 4 0 "[ .]" 1
58 1 11 LYS H 1 11 LYS QB 3.000 . 5.000 2.274 2.148 2.498 . 0 0 "[ .]" 1
59 1 11 LYS H 1 11 LYS QD 3.000 . 5.000 4.284 3.957 4.537 . 0 0 "[ .]" 1
60 1 11 LYS H 1 11 LYS HG2 3.000 . 4.800 4.067 2.557 4.548 . 0 0 "[ .]" 1
61 1 11 LYS H 1 12 LEU H 3.000 . 3.500 2.626 2.518 2.753 . 0 0 "[ .]" 1
62 1 11 LYS QB 1 12 LEU H 3.000 . 5.000 3.002 2.748 3.582 . 0 0 "[ .]" 1
63 1 11 LYS HG3 1 11 LYS QZ 4.000 . 6.500 2.808 1.780 3.495 0.020 4 0 "[ .]" 1
64 1 12 LEU H 1 12 LEU QB 3.000 . 5.000 2.119 2.067 2.169 . 0 0 "[ .]" 1
65 1 12 LEU H 1 12 LEU QD 3.000 . 5.500 2.946 2.027 3.683 . 0 0 "[ .]" 1
66 1 12 LEU H 1 12 LEU HG 3.000 . 3.800 3.669 3.129 3.853 0.053 1 0 "[ .]" 1
67 1 13 LEU H 1 13 LEU QB 3.000 . 5.000 2.960 2.719 3.413 . 0 0 "[ .]" 1
68 1 13 LEU H 1 13 LEU QD 3.000 . 5.500 2.669 1.508 3.749 0.292 5 0 "[ .]" 1
69 1 13 LEU H 1 13 LEU HG 3.000 . 3.800 2.913 2.284 3.618 . 0 0 "[ .]" 1
stop_
save_
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