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 |
|
|
629555 |
6f7n   |
34214 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6f7n
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 58
_Distance_constraint_stats_list.Viol_count 78
_Distance_constraint_stats_list.Viol_total 62.167
_Distance_constraint_stats_list.Viol_max 0.205
_Distance_constraint_stats_list.Viol_rms 0.0127
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0399
_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 LEU 0.541 0.205 17 0 "[ . 1 . 2]"
1 3 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 0.975 0.067 15 0 "[ . 1 . 2]"
1 8 ARG 0.349 0.032 8 0 "[ . 1 . 2]"
1 9 ILE 0.984 0.067 15 0 "[ . 1 . 2]"
1 11 TYR 1.472 0.077 18 0 "[ . 1 . 2]"
1 12 SER 1.132 0.077 18 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LEU 0.111 0.111 19 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 2 LEU H 1 2 LEU HB2 . . 3.480 2.723 2.098 3.562 0.082 13 0 "[ . 1 . 2]" 1
2 1 2 LEU H 1 2 LEU HB3 . . 3.480 3.235 2.212 3.685 0.205 17 0 "[ . 1 . 2]" 1
3 1 2 LEU H 1 3 PRO QD . . 6.390 3.926 2.498 4.369 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU QB 1 3 PRO QD . . 6.170 2.479 1.933 3.817 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU QD 1 3 PRO QD . . 8.480 2.856 1.864 3.818 . 0 0 "[ . 1 . 2]" 1
6 1 3 PRO QB 1 4 GLY QA . . 5.620 3.897 3.466 4.253 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO QD 1 4 GLY QA . . 6.550 4.960 4.308 5.184 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLY H 1 5 HIS H . . 5.130 3.500 1.959 4.374 . 0 0 "[ . 1 . 2]" 1
9 1 5 HIS HA 1 8 ARG H . . 3.920 2.724 2.554 3.004 . 0 0 "[ . 1 . 2]" 1
10 1 5 HIS HD2 1 9 ILE MD . . 6.520 3.557 2.365 5.407 . 0 0 "[ . 1 . 2]" 1
11 1 7 LYS H 1 7 LYS HB2 . . 3.670 2.349 2.081 3.592 . 0 0 "[ . 1 . 2]" 1
12 1 7 LYS H 1 7 LYS QB . . 3.060 2.180 2.055 2.589 . 0 0 "[ . 1 . 2]" 1
13 1 7 LYS H 1 7 LYS HB3 . . 3.670 2.953 2.372 3.562 . 0 0 "[ . 1 . 2]" 1
14 1 7 LYS H 1 8 ARG H . . 3.610 2.540 2.505 2.750 . 0 0 "[ . 1 . 2]" 1
15 1 7 LYS HA 1 7 LYS QG . . 3.420 2.366 2.121 3.341 . 0 0 "[ . 1 . 2]" 1
16 1 7 LYS HA 1 9 ILE H . . 4.200 4.249 4.238 4.267 0.067 15 0 "[ . 1 . 2]" 1
17 1 7 LYS HA 1 11 TYR H . . 4.200 3.501 3.470 3.547 . 0 0 "[ . 1 . 2]" 1
18 1 7 LYS QB 1 8 ARG H . . 3.570 2.939 2.806 3.332 . 0 0 "[ . 1 . 2]" 1
19 1 8 ARG H 1 8 ARG HB2 . . 3.640 2.405 2.280 2.603 . 0 0 "[ . 1 . 2]" 1
20 1 8 ARG H 1 8 ARG QB . . 3.030 2.252 2.191 2.359 . 0 0 "[ . 1 . 2]" 1
21 1 8 ARG H 1 8 ARG HB3 . . 3.640 2.849 2.478 3.574 . 0 0 "[ . 1 . 2]" 1
22 1 8 ARG H 1 8 ARG QG . . 4.400 3.674 2.351 3.998 . 0 0 "[ . 1 . 2]" 1
23 1 8 ARG H 1 9 ILE H . . 3.610 2.532 2.390 2.700 . 0 0 "[ . 1 . 2]" 1
24 1 8 ARG HA 1 11 TYR H . . 4.260 4.072 3.981 4.196 . 0 0 "[ . 1 . 2]" 1
25 1 8 ARG HA 1 11 TYR HB2 . . 3.580 3.587 3.380 3.612 0.032 8 0 "[ . 1 . 2]" 1
26 1 8 ARG HA 1 11 TYR HB3 . . 3.580 3.037 2.840 3.582 0.002 19 0 "[ . 1 . 2]" 1
27 1 8 ARG HB2 1 9 ILE H . . 4.600 3.602 2.739 3.960 . 0 0 "[ . 1 . 2]" 1
28 1 8 ARG HB3 1 9 ILE H . . 4.600 2.901 2.707 3.641 . 0 0 "[ . 1 . 2]" 1
29 1 9 ILE H 1 9 ILE HB . . 3.390 2.528 2.504 2.639 . 0 0 "[ . 1 . 2]" 1
30 1 9 ILE H 1 9 ILE HG12 . . 4.320 3.394 2.248 4.071 . 0 0 "[ . 1 . 2]" 1
31 1 9 ILE H 1 9 ILE HG13 . . 4.320 2.735 2.276 3.784 . 0 0 "[ . 1 . 2]" 1
32 1 9 ILE HA 1 9 ILE QG . . 3.720 2.572 2.402 3.049 . 0 0 "[ . 1 . 2]" 1
33 1 9 ILE HA 1 12 SER HB2 . . 4.260 2.839 2.401 4.093 . 0 0 "[ . 1 . 2]" 1
34 1 9 ILE HA 1 12 SER QB . . 3.720 2.621 2.377 3.224 . 0 0 "[ . 1 . 2]" 1
35 1 9 ILE HA 1 12 SER HB3 . . 4.260 3.640 2.445 4.269 0.009 8 0 "[ . 1 . 2]" 1
36 1 11 TYR H 1 11 TYR HB2 . . 3.920 2.554 2.383 2.635 . 0 0 "[ . 1 . 2]" 1
37 1 11 TYR H 1 11 TYR QB . . 3.380 2.251 2.232 2.256 . 0 0 "[ . 1 . 2]" 1
38 1 11 TYR H 1 11 TYR HB3 . . 3.920 2.513 2.437 2.693 . 0 0 "[ . 1 . 2]" 1
39 1 11 TYR H 1 12 SER H . . 3.580 2.783 2.769 2.813 . 0 0 "[ . 1 . 2]" 1
40 1 11 TYR HA 1 12 SER H . . 3.450 3.505 3.488 3.527 0.077 18 0 "[ . 1 . 2]" 1
41 1 11 TYR HA 1 14 LEU QB . . 3.610 2.940 2.467 3.254 . 0 0 "[ . 1 . 2]" 1
42 1 11 TYR QB 1 12 SER H . . 3.350 2.755 2.668 2.795 . 0 0 "[ . 1 . 2]" 1
43 1 11 TYR HB2 1 12 SER H . . 4.040 4.027 3.949 4.048 0.008 16 0 "[ . 1 . 2]" 1
44 1 11 TYR HB3 1 12 SER H . . 4.040 2.805 2.709 2.859 . 0 0 "[ . 1 . 2]" 1
45 1 12 SER H 1 12 SER HB2 . . 3.610 2.418 2.121 3.427 . 0 0 "[ . 1 . 2]" 1
46 1 12 SER H 1 12 SER QB . . 3.090 2.210 2.084 2.665 . 0 0 "[ . 1 . 2]" 1
47 1 12 SER H 1 12 SER HB3 . . 3.610 2.882 2.103 3.583 . 0 0 "[ . 1 . 2]" 1
48 1 12 SER H 1 13 LEU H . . 3.330 2.727 2.585 2.889 . 0 0 "[ . 1 . 2]" 1
49 1 12 SER QB 1 13 LEU H . . 3.570 2.447 2.049 3.178 . 0 0 "[ . 1 . 2]" 1
50 1 12 SER HB2 1 13 LEU H . . 4.070 3.405 2.160 4.003 . 0 0 "[ . 1 . 2]" 1
51 1 12 SER HB3 1 13 LEU H . . 4.070 2.635 2.066 3.899 . 0 0 "[ . 1 . 2]" 1
52 1 13 LEU H 1 13 LEU HB2 . . 3.550 2.191 2.041 2.787 . 0 0 "[ . 1 . 2]" 1
53 1 13 LEU H 1 13 LEU QB . . 3.050 2.104 2.022 2.256 . 0 0 "[ . 1 . 2]" 1
54 1 13 LEU H 1 13 LEU HB3 . . 3.550 3.135 2.363 3.496 . 0 0 "[ . 1 . 2]" 1
55 1 13 LEU H 1 14 LEU H . . 3.330 2.792 2.605 2.958 . 0 0 "[ . 1 . 2]" 1
56 1 13 LEU QB 1 14 LEU H . . 3.050 2.413 1.996 2.790 . 0 0 "[ . 1 . 2]" 1
57 1 14 LEU H 1 14 LEU HB2 . . 3.480 2.334 2.048 3.116 . 0 0 "[ . 1 . 2]" 1
58 1 14 LEU H 1 14 LEU HB3 . . 3.480 3.185 2.363 3.591 0.111 19 0 "[ . 1 . 2]" 1
stop_
save_
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