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 |
|
|
629622 |
6f7o   |
34215 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6f7o
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 56
_Distance_constraint_stats_list.Viol_count 122
_Distance_constraint_stats_list.Viol_total 172.447
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0280
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.0707
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PRO 0.018 0.012 17 0 "[ . 1 . 2]"
1 4 GLN 0.072 0.013 15 0 "[ . 1 . 2]"
1 5 HIS 0.011 0.011 11 0 "[ . 1 . 2]"
1 7 ARG 2.943 0.094 12 0 "[ . 1 . 2]"
1 8 LYS 3.265 0.192 12 0 "[ . 1 . 2]"
1 9 LEU 3.515 0.119 17 0 "[ . 1 . 2]"
1 11 GLN 5.006 0.192 12 0 "[ . 1 . 2]"
1 12 ALA 0.442 0.024 12 0 "[ . 1 . 2]"
1 13 ALA 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 2 ASP H 1 2 ASP HB3 . . 4.320 3.630 3.092 4.074 . 0 0 "[ . 1 . 2]" 1
2 1 2 ASP HB2 1 3 PRO HD3 . . 5.500 4.727 3.391 5.052 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASP HB2 1 5 HIS QB . . 6.380 4.238 2.524 5.740 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASP HB3 1 3 PRO HD3 . . 5.500 4.234 3.321 5.066 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASP HB3 1 5 HIS QB . . 6.380 4.157 2.304 5.492 . 0 0 "[ . 1 . 2]" 1
6 1 3 PRO HA 1 4 GLN H . . 4.110 3.063 2.307 3.562 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO HA 1 7 ARG H . . 5.220 4.703 4.175 5.232 0.012 17 0 "[ . 1 . 2]" 1
8 1 4 GLN HA 1 7 ARG H . . 4.510 3.779 3.511 4.269 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLN HA 1 7 ARG HB2 . . 3.830 3.659 3.476 3.843 0.013 15 0 "[ . 1 . 2]" 1
10 1 4 GLN HA 1 7 ARG HB3 . . 3.760 3.452 3.195 3.773 0.013 15 0 "[ . 1 . 2]" 1
11 1 5 HIS HA 1 7 ARG H . . 4.450 4.352 4.194 4.461 0.011 11 0 "[ . 1 . 2]" 1
12 1 5 HIS HA 1 8 LYS H . . 3.550 2.946 2.784 3.091 . 0 0 "[ . 1 . 2]" 1
13 1 5 HIS HA 1 8 LYS QB . . 4.360 1.967 1.963 1.972 . 0 0 "[ . 1 . 2]" 1
14 1 5 HIS QB 1 8 LYS HG3 . . 6.380 5.327 4.366 5.672 . 0 0 "[ . 1 . 2]" 1
15 1 5 HIS HD1 1 9 LEU MD1 . . 6.520 2.392 1.879 2.979 . 0 0 "[ . 1 . 2]" 1
16 1 5 HIS HD1 1 9 LEU MD2 . . 6.520 4.638 4.314 5.428 . 0 0 "[ . 1 . 2]" 1
17 1 5 HIS HE1 1 9 LEU MD1 . . 6.520 2.871 2.172 3.549 . 0 0 "[ . 1 . 2]" 1
18 1 5 HIS HE1 1 9 LEU MD2 . . 6.080 4.426 3.829 5.053 . 0 0 "[ . 1 . 2]" 1
19 1 7 ARG H 1 7 ARG HB2 . . 3.360 2.327 2.128 2.494 . 0 0 "[ . 1 . 2]" 1
20 1 7 ARG H 1 7 ARG HB3 . . 3.210 2.740 2.551 3.023 . 0 0 "[ . 1 . 2]" 1
21 1 7 ARG H 1 8 LYS H . . 3.050 2.778 2.759 2.793 . 0 0 "[ . 1 . 2]" 1
22 1 7 ARG H 1 9 LEU H . . 4.230 4.308 4.298 4.316 0.086 5 0 "[ . 1 . 2]" 1
23 1 7 ARG HA 1 7 ARG HB2 . . 3.140 2.559 2.467 2.712 . 0 0 "[ . 1 . 2]" 1
24 1 7 ARG HA 1 8 LYS H . . 3.950 3.553 3.551 3.556 . 0 0 "[ . 1 . 2]" 1
25 1 7 ARG HA 1 11 GLN H . . 3.730 3.794 3.782 3.824 0.094 12 0 "[ . 1 . 2]" 1
26 1 7 ARG QG 1 8 LYS H . . 6.380 3.881 3.536 4.277 . 0 0 "[ . 1 . 2]" 1
27 1 8 LYS H 1 8 LYS QB . . 3.680 2.197 2.192 2.206 . 0 0 "[ . 1 . 2]" 1
28 1 8 LYS H 1 8 LYS HG2 . . 4.760 4.583 4.577 4.592 . 0 0 "[ . 1 . 2]" 1
29 1 8 LYS H 1 8 LYS HG3 . . 5.070 4.282 4.274 4.298 . 0 0 "[ . 1 . 2]" 1
30 1 8 LYS H 1 9 LEU H . . 3.480 2.819 2.802 2.860 . 0 0 "[ . 1 . 2]" 1
31 1 8 LYS HA 1 9 LEU H . . 3.860 3.553 3.549 3.556 . 0 0 "[ . 1 . 2]" 1
32 1 8 LYS HA 1 11 GLN H . . 3.550 3.713 3.701 3.742 0.192 12 0 "[ . 1 . 2]" 1
33 1 8 LYS HA 1 11 GLN HB2 . . 3.300 2.981 2.849 3.056 . 0 0 "[ . 1 . 2]" 1
34 1 8 LYS HA 1 11 GLN HB3 . . 3.330 3.151 3.037 3.337 0.007 14 0 "[ . 1 . 2]" 1
35 1 8 LYS QB 1 9 LEU H . . 4.360 2.573 2.558 2.603 . 0 0 "[ . 1 . 2]" 1
36 1 8 LYS HG3 1 9 LEU MD1 . . 5.430 4.483 4.446 4.509 . 0 0 "[ . 1 . 2]" 1
37 1 8 LYS HG3 1 9 LEU MD2 . . 5.530 4.584 4.552 4.605 . 0 0 "[ . 1 . 2]" 1
38 1 9 LEU H 1 9 LEU HA . . 3.140 2.842 2.839 2.848 . 0 0 "[ . 1 . 2]" 1
39 1 9 LEU H 1 9 LEU HB2 . . 3.240 2.092 2.088 2.105 . 0 0 "[ . 1 . 2]" 1
40 1 9 LEU H 1 9 LEU HB3 . . 3.300 3.398 3.389 3.419 0.119 17 0 "[ . 1 . 2]" 1
41 1 9 LEU H 1 9 LEU HG . . 3.580 3.355 3.301 3.382 . 0 0 "[ . 1 . 2]" 1
42 1 9 LEU H 1 11 GLN H . . 4.290 4.125 4.115 4.150 . 0 0 "[ . 1 . 2]" 1
43 1 9 LEU HA 1 9 LEU MD2 . . 4.570 2.470 2.414 2.588 . 0 0 "[ . 1 . 2]" 1
44 1 9 LEU HA 1 9 LEU HG . . 4.010 2.401 2.395 2.405 . 0 0 "[ . 1 . 2]" 1
45 1 9 LEU HA 1 12 ALA H . . 3.950 3.086 3.063 3.101 . 0 0 "[ . 1 . 2]" 1
46 1 9 LEU HA 1 12 ALA MB . . 4.260 2.392 2.103 2.821 . 0 0 "[ . 1 . 2]" 1
47 1 11 GLN H 1 11 GLN HA . . 3.050 2.792 2.788 2.798 . 0 0 "[ . 1 . 2]" 1
48 1 11 GLN H 1 11 GLN HB2 . . 3.140 2.141 2.087 2.168 . 0 0 "[ . 1 . 2]" 1
49 1 11 GLN H 1 11 GLN HB3 . . 3.170 3.007 2.954 3.118 . 0 0 "[ . 1 . 2]" 1
50 1 11 GLN H 1 11 GLN HG2 . . 4.380 4.220 4.065 4.388 0.008 14 0 "[ . 1 . 2]" 1
51 1 11 GLN H 1 11 GLN HG3 . . 5.380 4.319 4.116 4.514 . 0 0 "[ . 1 . 2]" 1
52 1 11 GLN H 1 12 ALA H . . 3.480 2.668 2.656 2.676 . 0 0 "[ . 1 . 2]" 1
53 1 11 GLN HA 1 12 ALA H . . 3.420 3.442 3.440 3.444 0.024 12 0 "[ . 1 . 2]" 1
54 1 11 GLN HB2 1 12 ALA H . . 3.790 3.750 3.649 3.792 0.002 10 0 "[ . 1 . 2]" 1
55 1 11 GLN HB3 1 12 ALA H . . 3.730 3.151 3.115 3.218 . 0 0 "[ . 1 . 2]" 1
56 1 12 ALA HA 1 13 ALA H . . 4.140 3.060 2.372 3.572 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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