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 |
|
|
623760 |
6beo   |
30358 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6beo
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 49
_Distance_constraint_stats_list.Viol_count 168
_Distance_constraint_stats_list.Viol_total 1191.889
_Distance_constraint_stats_list.Viol_max 1.335
_Distance_constraint_stats_list.Viol_rms 0.1888
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0608
_Distance_constraint_stats_list.Viol_average_violations_only 0.3547
_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 DPR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 TYR 4.870 0.431 3 0 "[ . 1 . 2]"
1 5 PRO 13.991 0.882 3 9 "[ *+** * 1*- . * *]"
1 6 LYS 38.536 1.335 7 20 [******+****-********]
1 7 ASP 11.057 0.974 13 5 "[* *. 1 + . * -]"
1 8 LEU 28.894 1.335 7 18 "[******+*********** 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 1 DPR HA 1 1 DPR HD2 4.500 2.900 6.100 3.884 3.744 4.087 . 0 0 "[ . 1 . 2]" 1
2 1 1 DPR HA 1 3 TYR H 4.500 2.900 6.100 3.739 3.481 4.122 . 0 0 "[ . 1 . 2]" 1
3 1 2 PRO HA 1 2 PRO HD2 4.500 2.900 6.100 3.923 3.750 4.106 . 0 0 "[ . 1 . 2]" 1
4 1 2 PRO HA 1 2 PRO HD3 4.500 2.900 6.100 3.620 3.196 3.866 . 0 0 "[ . 1 . 2]" 1
5 1 3 TYR H 1 3 TYR HA 4.500 2.900 6.100 2.898 2.750 3.035 0.150 18 0 "[ . 1 . 2]" 1
6 1 3 TYR H 1 3 TYR QB 3.500 2.300 4.700 2.922 2.591 3.527 . 0 0 "[ . 1 . 2]" 1
7 1 3 TYR H 1 3 TYR QD 3.500 2.300 4.700 3.978 2.393 4.532 . 0 0 "[ . 1 . 2]" 1
8 1 3 TYR H 1 3 TYR QE 4.500 2.900 6.100 5.771 4.094 6.531 0.431 3 0 "[ . 1 . 2]" 1
9 1 3 TYR HA 1 3 TYR QD 3.500 2.300 4.700 2.949 2.224 3.854 0.076 12 0 "[ . 1 . 2]" 1
10 1 3 TYR HA 1 3 TYR QE 4.500 2.900 6.100 4.954 4.251 5.807 . 0 0 "[ . 1 . 2]" 1
11 1 5 PRO HA 1 5 PRO HD3 4.500 2.900 6.100 3.618 3.326 4.043 . 0 0 "[ . 1 . 2]" 1
12 1 5 PRO HB2 1 5 PRO HD3 3.500 2.300 4.700 3.842 3.639 3.956 . 0 0 "[ . 1 . 2]" 1
13 1 5 PRO HB2 1 6 LYS H 4.500 2.900 6.100 2.913 2.241 3.789 0.659 20 3 "[ . 1*- . +]" 1
14 1 5 PRO HB2 1 7 ASP H 4.500 2.900 6.100 3.117 2.299 3.998 0.601 4 1 "[ +. 1 . 2]" 1
15 1 5 PRO HB3 1 5 PRO HD3 3.500 2.300 4.700 3.412 2.339 4.279 . 0 0 "[ . 1 . 2]" 1
16 1 5 PRO HB3 1 6 LYS H 4.500 2.900 6.100 3.345 2.762 3.873 0.138 17 0 "[ . 1 . 2]" 1
17 1 5 PRO HB3 1 7 ASP H 4.500 2.900 6.100 4.332 3.043 5.778 . 0 0 "[ . 1 . 2]" 1
18 1 5 PRO HD3 1 5 PRO QG 3.500 2.300 4.700 2.246 2.074 2.389 0.226 3 0 "[ . 1 . 2]" 1
19 1 5 PRO QG 1 6 LYS H 4.500 2.900 6.100 4.180 3.242 4.766 . 0 0 "[ . 1 . 2]" 1
20 1 5 PRO QG 1 7 ASP H 4.500 2.900 6.100 4.176 3.010 5.302 . 0 0 "[ . 1 . 2]" 1
21 1 5 PRO QG 1 7 ASP HB2 4.500 2.900 6.100 4.714 2.704 6.677 0.577 20 1 "[ . 1 . +]" 1
22 1 5 PRO QG 1 7 ASP HB3 4.500 2.900 6.100 5.587 4.250 6.829 0.729 17 1 "[ . 1 . + 2]" 1
23 1 5 PRO QG 1 8 LEU H 4.500 2.900 6.100 3.679 2.567 4.888 0.333 12 0 "[ . 1 . 2]" 1
24 1 5 PRO QG 1 8 LEU HG 4.500 2.900 6.100 3.316 2.018 5.928 0.882 3 4 "[ *+ * - 1 . 2]" 1
25 1 6 LYS H 1 6 LYS HA 3.500 2.300 4.700 2.836 2.667 3.001 . 0 0 "[ . 1 . 2]" 1
26 1 6 LYS H 1 6 LYS QB 4.500 2.900 6.100 2.414 1.988 3.293 0.912 16 11 "[ -* ******+** 2]" 1
27 1 6 LYS H 1 6 LYS QD 4.500 2.900 6.100 3.950 3.011 5.143 . 0 0 "[ . 1 . 2]" 1
28 1 6 LYS H 1 6 LYS QG 3.500 2.300 4.700 3.001 1.837 4.264 0.463 2 0 "[ . 1 . 2]" 1
29 1 6 LYS H 1 7 ASP H 3.500 2.300 4.700 2.749 1.867 3.328 0.433 19 0 "[ . 1 . 2]" 1
30 1 6 LYS H 1 8 LEU HA 4.500 2.900 6.100 6.972 5.891 7.435 1.335 7 18 "[******+********-** 2]" 1
31 1 6 LYS H 1 8 LEU QD 4.500 2.900 6.100 5.637 4.441 6.305 0.205 8 0 "[ . 1 . 2]" 1
32 1 6 LYS HA 1 7 ASP H 3.500 2.300 4.700 3.557 3.445 3.773 . 0 0 "[ . 1 . 2]" 1
33 1 6 LYS HA 1 8 LEU H 4.500 2.900 6.100 3.928 3.360 4.769 . 0 0 "[ . 1 . 2]" 1
34 1 6 LYS QB 1 6 LYS QE 4.500 2.900 6.100 3.440 1.901 3.707 0.999 4 2 "[ +. 1 . -2]" 1
35 1 6 LYS QB 1 7 ASP H 4.500 2.900 6.100 2.870 2.372 3.582 0.528 20 1 "[ . 1 . +]" 1
36 1 6 LYS QG 1 7 ASP H 3.500 2.300 4.700 4.008 2.189 4.711 0.111 19 0 "[ . 1 . 2]" 1
37 1 7 ASP H 1 7 ASP HA 2.500 . 3.200 2.854 2.647 3.015 . 0 0 "[ . 1 . 2]" 1
38 1 7 ASP H 1 7 ASP HB2 3.500 2.300 4.700 2.791 2.155 3.659 0.145 20 0 "[ . 1 . 2]" 1
39 1 7 ASP H 1 7 ASP HB3 3.500 2.300 4.700 3.250 2.525 3.704 . 0 0 "[ . 1 . 2]" 1
40 1 7 ASP H 1 8 LEU H 3.500 2.300 4.700 2.670 2.147 3.168 0.153 12 0 "[ . 1 . 2]" 1
41 1 7 ASP H 1 8 LEU QD 4.500 2.900 6.100 4.673 3.831 5.592 . 0 0 "[ . 1 . 2]" 1
42 1 7 ASP H 1 8 LEU HG 4.500 2.900 6.100 5.136 3.715 7.074 0.974 13 2 "[- . 1 + . 2]" 1
43 1 7 ASP HB2 1 8 LEU H 4.500 2.900 6.100 3.499 2.692 4.457 0.208 17 0 "[ . 1 . 2]" 1
44 1 7 ASP HB3 1 8 LEU H 4.500 2.900 6.100 4.045 2.890 4.542 0.010 19 0 "[ . 1 . 2]" 1
45 1 8 LEU H 1 8 LEU HA 3.500 2.300 4.700 2.944 2.819 3.033 . 0 0 "[ . 1 . 2]" 1
46 1 8 LEU H 1 8 LEU HB2 3.500 2.300 4.700 2.546 2.255 3.084 0.045 9 0 "[ . 1 . 2]" 1
47 1 8 LEU H 1 8 LEU HB3 4.500 2.900 6.100 3.373 2.415 3.766 0.485 12 0 "[ . 1 . 2]" 1
48 1 8 LEU H 1 8 LEU QD 4.500 2.900 6.100 3.359 2.621 3.993 0.279 17 0 "[ . 1 . 2]" 1
49 1 8 LEU H 1 8 LEU HG 3.500 2.300 4.700 3.363 2.099 4.573 0.201 17 0 "[ . 1 . 2]" 1
stop_
save_
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