NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573957 |
2mkg   |
19774 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mkg
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 33
_Distance_constraint_stats_list.Viol_total 168.709
_Distance_constraint_stats_list.Viol_max 0.475
_Distance_constraint_stats_list.Viol_rms 0.0555
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.2556
_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 7 LYS 0.121 0.121 3 0 "[ . 1 . 2]"
1 8 ILE 0.895 0.139 19 0 "[ . 1 . 2]"
1 9 ALA 0.726 0.139 19 0 "[ . 1 . 2]"
1 10 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLU 7.541 0.475 2 0 "[ . 1 . 2]"
1 31 VAL 7.541 0.475 2 0 "[ . 1 . 2]"
1 32 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 ASN 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 7 LYS HA 1 8 ILE H 2.500 . 2.900 2.262 2.190 2.306 . 0 0 "[ . 1 . 2]" 1
2 1 7 LYS QB 1 8 ILE H 3.000 . 3.500 2.792 2.643 3.621 0.121 3 0 "[ . 1 . 2]" 1
3 1 8 ILE H 1 8 ILE MD 4.000 . 5.000 2.889 1.765 3.563 0.035 20 0 "[ . 1 . 2]" 1
4 1 8 ILE H 1 8 ILE MG 4.000 . 5.000 3.756 3.716 3.800 . 0 0 "[ . 1 . 2]" 1
5 1 8 ILE HA 1 9 ALA H 3.000 . 3.500 2.147 2.132 2.181 . 0 0 "[ . 1 . 2]" 1
6 1 8 ILE MD 1 9 ALA H 4.000 . 5.000 4.571 3.642 5.139 0.139 19 0 "[ . 1 . 2]" 1
7 1 9 ALA H 1 9 ALA MB 3.000 . 3.500 2.242 2.217 2.296 . 0 0 "[ . 1 . 2]" 1
8 1 9 ALA MB 1 10 GLN H 4.000 . 5.000 2.542 2.226 2.857 . 0 0 "[ . 1 . 2]" 1
9 1 10 GLN H 1 10 GLN QG 4.000 . 5.000 2.369 1.976 3.264 . 0 0 "[ . 1 . 2]" 1
10 1 11 MET HA 1 12 THR H 3.000 . 3.500 2.206 2.155 2.264 . 0 0 "[ . 1 . 2]" 1
11 1 12 THR H 1 12 THR MG 3.000 . 3.500 2.122 2.023 2.245 . 0 0 "[ . 1 . 2]" 1
12 1 12 THR HA 1 13 GLU H 3.000 . 3.500 2.405 2.356 2.441 . 0 0 "[ . 1 . 2]" 1
13 1 12 THR HB 1 13 GLU H 4.000 . 5.000 2.460 2.379 2.579 . 0 0 "[ . 1 . 2]" 1
14 1 12 THR HB 1 14 GLU H 4.000 . 5.000 2.941 2.782 3.067 . 0 0 "[ . 1 . 2]" 1
15 1 12 THR HG1 1 13 GLU H 4.000 . 5.000 3.374 3.190 3.668 . 0 0 "[ . 1 . 2]" 1
16 1 13 GLU H 1 14 GLU H 4.000 . 5.000 2.677 2.624 2.720 . 0 0 "[ . 1 . 2]" 1
17 1 14 GLU H 1 14 GLU HA 3.000 . 3.500 2.825 2.811 2.841 . 0 0 "[ . 1 . 2]" 1
18 1 14 GLU H 1 15 GLU H 4.000 . 5.000 2.660 2.596 2.710 . 0 0 "[ . 1 . 2]" 1
19 1 15 GLU H 1 16 GLN H 4.000 . 5.000 2.655 2.596 2.704 . 0 0 "[ . 1 . 2]" 1
20 1 17 PHE H 1 17 PHE QB 2.500 . 2.900 2.254 2.241 2.268 . 0 0 "[ . 1 . 2]" 1
21 1 17 PHE H 1 18 ALA H . . 3.500 2.710 2.611 2.773 . 0 0 "[ . 1 . 2]" 1
22 1 17 PHE HA 1 18 ALA H 4.000 . 5.000 3.555 3.533 3.571 . 0 0 "[ . 1 . 2]" 1
23 1 17 PHE QB 1 18 ALA H 3.000 . 3.500 2.465 2.423 2.605 . 0 0 "[ . 1 . 2]" 1
24 1 18 ALA H 1 18 ALA HA 3.000 . 3.500 2.815 2.806 2.826 . 0 0 "[ . 1 . 2]" 1
25 1 18 ALA H 1 18 ALA MB 2.500 . 2.900 2.224 2.202 2.238 . 0 0 "[ . 1 . 2]" 1
26 1 19 LEU QD 1 20 ALA H 4.000 . 5.000 3.816 3.000 4.135 . 0 0 "[ . 1 . 2]" 1
27 1 21 LEU QD 1 22 LYS H 4.000 . 5.000 3.992 3.734 4.155 . 0 0 "[ . 1 . 2]" 1
28 1 22 LYS H 1 23 MET H 4.000 . 5.000 2.664 2.618 2.696 . 0 0 "[ . 1 . 2]" 1
29 1 22 LYS HA 1 23 MET H 4.000 . 5.000 3.543 3.514 3.557 . 0 0 "[ . 1 . 2]" 1
30 1 24 SER H 1 24 SER HA 3.000 . 3.500 2.828 2.819 2.841 . 0 0 "[ . 1 . 2]" 1
31 1 27 GLU QB 1 28 ALA H 3.000 . 3.500 2.651 2.523 2.893 . 0 0 "[ . 1 . 2]" 1
32 1 28 ALA H 1 28 ALA MB 3.000 . 3.500 2.216 2.081 2.251 . 0 0 "[ . 1 . 2]" 1
33 1 30 GLU HA 1 31 VAL H 2.500 . 2.900 3.277 3.127 3.375 0.475 2 0 "[ . 1 . 2]" 1
34 1 31 VAL H 1 31 VAL QG 3.000 . 3.500 2.261 1.965 2.509 . 0 0 "[ . 1 . 2]" 1
35 1 31 VAL HA 1 32 ASN H 4.000 . 5.000 2.211 2.159 2.349 . 0 0 "[ . 1 . 2]" 1
36 1 31 VAL HB 1 32 ASN H 4.000 . 5.000 4.070 3.498 4.252 . 0 0 "[ . 1 . 2]" 1
37 1 31 VAL QG 1 32 ASN H 4.000 . 5.000 2.335 1.889 2.630 . 0 0 "[ . 1 . 2]" 1
38 1 32 ASN HA 1 33 SER H 4.000 . 5.000 2.218 2.124 2.394 . 0 0 "[ . 1 . 2]" 1
39 1 33 SER HA 1 34 GLN H 4.000 . 5.000 3.475 3.413 3.567 . 0 0 "[ . 1 . 2]" 1
40 1 39 GLU H 1 40 GLU H 4.000 . 5.000 2.670 2.615 2.713 . 0 0 "[ . 1 . 2]" 1
41 1 41 LEU H 1 42 LEU H 3.000 . 3.500 2.637 2.573 2.704 . 0 0 "[ . 1 . 2]" 1
42 1 45 ALA H 1 46 ILE H 4.000 . 5.000 2.705 2.660 2.741 . 0 0 "[ . 1 . 2]" 1
43 1 45 ALA HA 1 46 ILE H 4.000 . 5.000 3.544 3.537 3.556 . 0 0 "[ . 1 . 2]" 1
44 1 46 ILE HA 1 47 ALA H 4.000 . 5.000 3.551 3.525 3.574 . 0 0 "[ . 1 . 2]" 1
45 1 47 ALA MB 1 48 GLU H 4.000 . 5.000 2.517 2.486 2.550 . 0 0 "[ . 1 . 2]" 1
46 1 48 GLU H 1 49 SER H 4.000 . 5.000 2.648 2.584 2.674 . 0 0 "[ . 1 . 2]" 1
47 1 50 LEU H 1 50 LEU QD 4.000 . 5.000 2.746 1.968 3.147 . 0 0 "[ . 1 . 2]" 1
48 1 50 LEU HA 1 51 ASN H 4.000 . 5.000 3.515 3.481 3.537 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 9:47:30 AM GMT (wattos1)