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 |
|
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537298 |
2lhz   |
17872 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lhz
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 45
_Distance_constraint_stats_list.Viol_total 205.748
_Distance_constraint_stats_list.Viol_max 0.359
_Distance_constraint_stats_list.Viol_rms 0.0235
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.1270
_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 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . ]"
1 3 THR 0.176 0.093 30 0 "[ . 1 . 2 . 3 . ]"
1 4 THR 0.806 0.208 14 0 "[ . 1 . 2 . 3 . ]"
1 5 THR 4.991 0.359 12 0 "[ . 1 . 2 . 3 . ]"
1 6 PRO 1.672 0.206 34 0 "[ . 1 . 2 . 3 . ]"
1 7 LEU 0.408 0.198 24 0 "[ . 1 . 2 . 3 . ]"
1 8 LYS 0.009 0.005 32 0 "[ . 1 . 2 . 3 . ]"
2 1 A2G 0.516 0.206 30 0 "[ . 1 . 2 . 3 . ]"
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 PRO HA 1 3 THR H 2.400 . 3.000 2.270 2.168 2.509 . 0 0 "[ . 1 . 2 . 3 . ]" 1
2 1 2 PRO HA 2 1 A2G HN2 3.400 . 5.000 4.748 3.964 4.997 . 0 0 "[ . 1 . 2 . 3 . ]" 1
3 1 2 PRO HB2 1 3 THR H 3.400 . 5.000 3.557 2.636 4.261 . 0 0 "[ . 1 . 2 . 3 . ]" 1
4 1 2 PRO HB3 1 3 THR H 3.400 . 5.000 3.667 2.981 4.384 . 0 0 "[ . 1 . 2 . 3 . ]" 1
5 1 3 THR H 1 3 THR HB 3.400 . 5.000 3.776 3.623 3.909 . 0 0 "[ . 1 . 2 . 3 . ]" 1
6 1 3 THR H 1 4 THR H 3.400 . 5.000 4.408 3.395 4.572 . 0 0 "[ . 1 . 2 . 3 . ]" 1
7 1 3 THR H 2 1 A2G H1 3.400 . 5.000 4.148 4.052 4.469 . 0 0 "[ . 1 . 2 . 3 . ]" 1
8 1 3 THR H 2 1 A2G H3 3.400 . 5.000 4.034 3.424 4.290 . 0 0 "[ . 1 . 2 . 3 . ]" 1
9 1 3 THR H 2 1 A2G H5 3.400 . 5.000 4.584 3.961 4.988 . 0 0 "[ . 1 . 2 . 3 . ]" 1
10 1 3 THR H 2 1 A2G HN2 3.400 . 5.000 3.084 2.691 3.273 . 0 0 "[ . 1 . 2 . 3 . ]" 1
11 1 3 THR HA 1 4 THR H 2.900 . 4.000 2.584 2.277 3.390 . 0 0 "[ . 1 . 2 . 3 . ]" 1
12 1 3 THR HB 1 4 THR H 2.900 . 4.000 2.157 1.707 2.798 0.093 30 0 "[ . 1 . 2 . 3 . ]" 1
13 1 3 THR HB 2 1 A2G H1 2.900 . 4.000 2.267 2.058 2.349 . 0 0 "[ . 1 . 2 . 3 . ]" 1
14 1 3 THR HB 2 1 A2G H5 3.400 . 5.000 3.158 2.990 3.673 . 0 0 "[ . 1 . 2 . 3 . ]" 1
15 1 3 THR HB 2 1 A2G HN2 3.400 . 5.000 4.373 4.102 4.510 . 0 0 "[ . 1 . 2 . 3 . ]" 1
16 1 4 THR H 1 4 THR HB 3.400 . 5.000 3.713 3.443 3.868 . 0 0 "[ . 1 . 2 . 3 . ]" 1
17 1 4 THR H 1 5 THR H 3.400 . 5.000 4.432 3.849 4.551 . 0 0 "[ . 1 . 2 . 3 . ]" 1
18 1 4 THR H 2 1 A2G H1 3.400 . 5.000 2.633 1.660 3.316 0.140 30 0 "[ . 1 . 2 . 3 . ]" 1
19 1 4 THR HA 1 4 THR HB 2.900 . 4.000 2.565 2.436 2.766 . 0 0 "[ . 1 . 2 . 3 . ]" 1
20 1 4 THR HA 1 5 THR H 2.400 . 3.000 2.425 2.203 3.175 0.175 14 0 "[ . 1 . 2 . 3 . ]" 1
21 1 4 THR HA 2 1 A2G HN2 3.400 . 5.000 4.375 3.949 4.876 . 0 0 "[ . 1 . 2 . 3 . ]" 1
22 1 4 THR HB 1 5 THR H 2.400 . 3.000 2.478 1.592 3.053 0.208 14 0 "[ . 1 . 2 . 3 . ]" 1
23 1 5 THR H 1 5 THR HB 2.900 . 4.000 3.235 2.150 3.613 . 0 0 "[ . 1 . 2 . 3 . ]" 1
24 1 5 THR H 1 5 THR HG1 3.400 . 5.000 2.103 1.441 3.675 0.359 12 0 "[ . 1 . 2 . 3 . ]" 1
25 1 5 THR H 2 1 A2G H1 3.400 . 5.000 4.514 3.896 5.206 0.206 30 0 "[ . 1 . 2 . 3 . ]" 1
26 1 5 THR HA 1 5 THR HB 2.900 . 4.000 2.496 2.248 3.028 . 0 0 "[ . 1 . 2 . 3 . ]" 1
27 1 5 THR HA 1 6 PRO HD2 2.400 . 3.000 2.440 1.886 3.206 0.206 34 0 "[ . 1 . 2 . 3 . ]" 1
28 1 5 THR HA 1 6 PRO HD3 2.400 . 3.000 2.369 1.806 2.534 . 0 0 "[ . 1 . 2 . 3 . ]" 1
29 1 6 PRO HA 1 7 LEU H 2.400 . 3.000 2.308 2.169 3.198 0.198 24 0 "[ . 1 . 2 . 3 . ]" 1
30 1 6 PRO HB2 1 6 PRO QD 3.400 . 5.000 3.397 3.125 3.517 . 0 0 "[ . 1 . 2 . 3 . ]" 1
31 1 6 PRO HB2 1 7 LEU H 3.400 . 5.000 3.777 2.450 4.182 . 0 0 "[ . 1 . 2 . 3 . ]" 1
32 1 6 PRO HB3 1 6 PRO QD 3.400 . 5.000 3.240 3.119 3.513 . 0 0 "[ . 1 . 2 . 3 . ]" 1
33 1 6 PRO HB3 1 7 LEU H 3.400 . 5.000 3.909 2.900 4.638 . 0 0 "[ . 1 . 2 . 3 . ]" 1
34 1 6 PRO HD2 1 6 PRO HG2 2.400 . 3.000 2.312 2.309 2.317 . 0 0 "[ . 1 . 2 . 3 . ]" 1
35 1 6 PRO HD2 1 6 PRO HG3 2.400 . 3.000 2.813 2.738 2.984 . 0 0 "[ . 1 . 2 . 3 . ]" 1
36 1 6 PRO HD3 1 6 PRO HG2 2.900 . 4.000 2.916 2.748 2.991 . 0 0 "[ . 1 . 2 . 3 . ]" 1
37 1 6 PRO HD3 1 6 PRO HG3 2.400 . 3.000 2.308 2.301 2.312 . 0 0 "[ . 1 . 2 . 3 . ]" 1
38 1 7 LEU H 1 7 LEU HB2 2.900 . 4.000 2.493 1.768 3.411 0.032 28 0 "[ . 1 . 2 . 3 . ]" 1
39 1 7 LEU H 1 7 LEU HB3 3.400 . 5.000 3.325 2.585 3.651 . 0 0 "[ . 1 . 2 . 3 . ]" 1
40 1 7 LEU HA 1 8 LYS H 2.400 . 3.000 2.436 2.148 3.005 0.005 32 0 "[ . 1 . 2 . 3 . ]" 1
41 1 7 LEU QB 1 8 LYS H 3.400 . 5.000 3.212 1.809 4.020 . 0 0 "[ . 1 . 2 . 3 . ]" 1
42 1 8 LYS H 1 8 LYS HB2 3.400 . 5.000 3.215 2.160 4.003 . 0 0 "[ . 1 . 2 . 3 . ]" 1
43 1 8 LYS H 1 8 LYS HB3 3.400 . 5.000 3.255 2.429 3.912 . 0 0 "[ . 1 . 2 . 3 . ]" 1
44 2 1 A2G H1 2 1 A2G H2 2.400 . 3.000 2.458 2.455 2.473 . 0 0 "[ . 1 . 2 . 3 . ]" 1
45 2 1 A2G H1 2 1 A2G H3 3.400 . 5.000 3.743 3.695 3.754 . 0 0 "[ . 1 . 2 . 3 . ]" 1
46 2 1 A2G H1 2 1 A2G HN2 3.400 . 5.000 3.065 3.017 3.123 . 0 0 "[ . 1 . 2 . 3 . ]" 1
47 2 1 A2G H2 2 1 A2G HN2 3.400 . 5.000 2.961 2.960 2.962 . 0 0 "[ . 1 . 2 . 3 . ]" 1
48 2 1 A2G H3 2 1 A2G HN2 3.400 . 5.000 2.573 2.533 2.610 . 0 0 "[ . 1 . 2 . 3 . ]" 1
stop_
save_
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