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 |
|
|
537566 |
2lhw   |
17869 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lhw
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 41
_Distance_constraint_stats_list.Viol_count 306
_Distance_constraint_stats_list.Viol_total 17243.318
_Distance_constraint_stats_list.Viol_max 3.645
_Distance_constraint_stats_list.Viol_rms 0.7186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2765
_Distance_constraint_stats_list.Viol_average_violations_only 1.4449
_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 0.008 0.003 30 0 "[ . 1 . 2 . 3 . ]"
1 3 THR 0.008 0.003 30 0 "[ . 1 . 2 . 3 . ]"
1 4 THR 156.478 2.615 1 39 [+**************************************]
1 5 THR 241.633 3.645 14 39 [*************+*****-*******************]
1 6 PRO 43.713 3.072 8 23 "[* * ***+** *.*-* * **. *3 ***.****]"
1 7 LEU 0.580 0.173 31 0 "[ . 1 . 2 . 3 . ]"
1 8 LYS 0.564 0.173 31 0 "[ . 1 . 2 . 3 . ]"
2 1 A2G 441.288 3.645 14 39 [-************+*************************]
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 2.416 2.176 3.003 0.003 30 0 "[ . 1 . 2 . 3 . ]" 1
2 1 3 THR H 2 1 A2G H3 3.400 . 5.000 3.414 2.087 4.290 . 0 0 "[ . 1 . 2 . 3 . ]" 1
3 1 3 THR H 2 1 A2G H5 3.400 . 5.000 4.154 3.162 4.930 . 0 0 "[ . 1 . 2 . 3 . ]" 1
4 1 3 THR H 2 1 A2G HN2 3.400 . 5.000 2.898 2.538 3.251 . 0 0 "[ . 1 . 2 . 3 . ]" 1
5 1 3 THR HA 1 4 THR H 2.400 . 3.000 2.530 2.185 2.731 . 0 0 "[ . 1 . 2 . 3 . ]" 1
6 1 3 THR HB 1 4 THR H 2.900 . 4.000 2.339 1.857 3.422 . 0 0 "[ . 1 . 2 . 3 . ]" 1
7 1 3 THR HB 2 1 A2G H1 2.400 . 3.000 2.178 2.053 2.344 . 0 0 "[ . 1 . 2 . 3 . ]" 1
8 1 3 THR HB 2 1 A2G HN2 3.400 . 5.000 3.712 2.102 4.499 . 0 0 "[ . 1 . 2 . 3 . ]" 1
9 1 4 THR H 1 5 THR H 3.400 . 5.000 4.446 4.351 4.559 . 0 0 "[ . 1 . 2 . 3 . ]" 1
10 1 4 THR H 2 1 A2G H3 3.400 . 5.000 6.135 5.652 6.702 1.702 22 39 [********-************+*****************] 1
11 1 4 THR H 2 1 A2G H5 3.400 . 5.000 5.713 4.707 6.801 1.801 33 24 "[*** ** * * *.* * ***.* * * *+*-****]" 1
12 1 4 THR H 2 1 A2G HN2 3.400 . 5.000 4.861 3.767 5.665 0.665 22 4 "[-* . 1 . 2 + .* 3 . ]" 1
13 1 4 THR HA 1 4 THR HB 2.900 . 4.000 2.558 2.486 2.835 . 0 0 "[ . 1 . 2 . 3 . ]" 1
14 1 4 THR HA 1 5 THR H 2.900 . 4.000 2.301 2.205 2.664 . 0 0 "[ . 1 . 2 . 3 . ]" 1
15 1 4 THR HB 1 5 THR H 2.400 . 3.000 2.809 1.952 3.034 0.034 32 0 "[ . 1 . 2 . 3 . ]" 1
16 1 4 THR HB 2 1 A2G HN2 3.400 . 5.000 6.997 6.131 7.615 2.615 1 39 [+*-************************************] 1
17 1 5 THR H 2 1 A2G H3 3.400 . 5.000 7.923 7.222 8.645 3.645 14 39 [*************+************-************] 1
18 1 5 THR H 2 1 A2G HN2 3.400 . 5.000 5.800 5.138 6.298 1.298 39 34 "[** ******** ******-** *** ***********+]" 1
19 1 5 THR HA 1 5 THR HB 2.400 . 3.000 2.630 2.479 2.737 . 0 0 "[ . 1 . 2 . 3 . ]" 1
20 1 5 THR HA 1 6 PRO QD 2.400 . 3.000 1.967 1.835 2.077 . 0 0 "[ . 1 . 2 . 3 . ]" 1
21 1 5 THR HB 1 6 PRO QD 2.900 . 4.000 2.225 2.091 3.532 . 0 0 "[ . 1 . 2 . 3 . ]" 1
22 1 5 THR HB 2 1 A2G HN2 3.400 . 5.000 7.466 6.993 7.960 2.960 33 39 [*****-**************************+******] 1
23 1 6 PRO HA 1 7 LEU H 2.400 . 3.000 2.358 2.168 3.016 0.016 22 0 "[ . 1 . 2 . 3 . ]" 1
24 1 6 PRO HB2 1 6 PRO QD 3.400 . 5.000 3.336 3.121 3.517 . 0 0 "[ . 1 . 2 . 3 . ]" 1
25 1 6 PRO HB3 1 6 PRO QD 3.400 . 5.000 3.302 3.117 3.513 . 0 0 "[ . 1 . 2 . 3 . ]" 1
26 1 6 PRO HB3 1 6 PRO HG2 2.900 . 4.000 2.847 2.760 2.921 . 0 0 "[ . 1 . 2 . 3 . ]" 1
27 1 6 PRO HB3 1 6 PRO HG3 2.400 . 3.000 2.248 2.245 2.250 . 0 0 "[ . 1 . 2 . 3 . ]" 1
28 1 6 PRO HB3 1 7 LEU H 3.400 . 5.000 4.108 2.834 4.691 . 0 0 "[ . 1 . 2 . 3 . ]" 1
29 1 6 PRO QD 2 1 A2G H1 3.400 . 5.000 6.120 5.135 8.072 3.072 8 23 "[* * ***+** *.*-* * **. *3 ***.****]" 1
30 1 7 LEU H 1 7 LEU HB2 3.400 . 5.000 2.870 2.067 4.079 . 0 0 "[ . 1 . 2 . 3 . ]" 1
31 1 7 LEU H 1 7 LEU HB3 2.900 . 4.000 3.368 2.342 3.908 . 0 0 "[ . 1 . 2 . 3 . ]" 1
32 1 7 LEU H 1 8 LYS H 3.400 . 5.000 4.003 2.886 4.644 . 0 0 "[ . 1 . 2 . 3 . ]" 1
33 1 7 LEU HA 1 7 LEU QD 3.400 . 5.000 2.694 1.901 3.314 . 0 0 "[ . 1 . 2 . 3 . ]" 1
34 1 7 LEU HA 1 8 LYS H 2.400 . 3.000 2.568 2.152 3.173 0.173 31 0 "[ . 1 . 2 . 3 . ]" 1
35 1 7 LEU HB3 1 8 LYS H 3.400 . 5.000 3.252 1.680 4.192 0.120 31 0 "[ . 1 . 2 . 3 . ]" 1
36 1 8 LYS H 1 8 LYS QB 3.400 . 5.000 2.819 2.141 3.360 . 0 0 "[ . 1 . 2 . 3 . ]" 1
37 2 1 A2G H1 2 1 A2G H3 3.400 . 5.000 3.745 3.742 3.773 . 0 0 "[ . 1 . 2 . 3 . ]" 1
38 2 1 A2G H1 2 1 A2G H5 3.400 . 5.000 3.537 3.531 3.540 . 0 0 "[ . 1 . 2 . 3 . ]" 1
39 2 1 A2G H1 2 1 A2G HN2 3.400 . 5.000 3.070 3.017 3.132 . 0 0 "[ . 1 . 2 . 3 . ]" 1
40 2 1 A2G H2 2 1 A2G HN2 3.400 . 5.000 2.961 2.959 2.965 . 0 0 "[ . 1 . 2 . 3 . ]" 1
41 2 1 A2G H3 2 1 A2G HN2 3.400 . 4.000 2.570 2.530 2.610 . 0 0 "[ . 1 . 2 . 3 . ]" 1
stop_
save_
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