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 |
|
|
625362 |
5m9y   |
34060 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5m9y
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 205
_Distance_constraint_stats_list.Viol_total 618.995
_Distance_constraint_stats_list.Viol_max 0.414
_Distance_constraint_stats_list.Viol_rms 0.0780
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0276
_Distance_constraint_stats_list.Viol_average_violations_only 0.1510
_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 3 ASN 2.358 0.121 7 0 "[ . 1 . 2]"
1 4 ILE 5.692 0.237 18 0 "[ . 1 . 2]"
1 5 ILE 5.787 0.121 7 0 "[ . 1 . 2]"
1 7 PRO 4.529 0.237 12 0 "[ . 1 . 2]"
1 8 LEU 12.735 0.325 13 0 "[ . 1 . 2]"
1 9 LEU 8.102 0.414 5 0 "[ . 1 . 2]"
1 11 PRO 8.102 0.414 5 0 "[ . 1 . 2]"
1 12 DCL 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 3 ASN H 1 3 ASN QB . . 3.870 2.423 2.198 2.765 . 0 0 "[ . 1 . 2]" 1
2 1 3 ASN H 1 3 ASN HD21 . . 5.500 3.634 2.280 4.838 . 0 0 "[ . 1 . 2]" 1
3 1 3 ASN H 1 3 ASN HD22 . . 5.500 4.494 3.411 5.493 . 0 0 "[ . 1 . 2]" 1
4 1 3 ASN H 1 4 ILE H . . 3.020 2.147 2.146 2.149 . 0 0 "[ . 1 . 2]" 1
5 1 3 ASN H 1 5 ILE H . . 4.110 3.775 3.771 3.777 . 0 0 "[ . 1 . 2]" 1
6 1 3 ASN HA 1 5 ILE H . . 3.860 3.978 3.969 3.981 0.121 7 0 "[ . 1 . 2]" 1
7 1 3 ASN QB 1 4 ILE H . . 4.830 3.262 3.030 3.684 . 0 0 "[ . 1 . 2]" 1
8 1 4 ILE H 1 4 ILE HB . . 2.590 2.699 2.652 2.715 0.125 6 0 "[ . 1 . 2]" 1
9 1 4 ILE H 1 4 ILE MD . . 5.710 3.577 3.311 3.666 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE H 1 4 ILE HG12 . . 3.270 2.834 2.033 3.102 . 0 0 "[ . 1 . 2]" 1
11 1 4 ILE H 1 4 ILE HG13 . . 3.270 2.397 2.026 3.507 0.237 18 0 "[ . 1 . 2]" 1
12 1 4 ILE H 1 4 ILE MG . . 4.750 3.797 3.796 3.798 . 0 0 "[ . 1 . 2]" 1
13 1 4 ILE H 1 5 ILE H . . 2.680 2.317 2.310 2.336 . 0 0 "[ . 1 . 2]" 1
14 1 4 ILE HA 1 4 ILE HB . . 2.960 3.008 3.006 3.014 0.054 19 0 "[ . 1 . 2]" 1
15 1 4 ILE HA 1 4 ILE MD . . 4.440 3.422 2.108 3.859 . 0 0 "[ . 1 . 2]" 1
16 1 4 ILE HA 1 4 ILE QG . . 3.470 2.656 2.551 2.969 . 0 0 "[ . 1 . 2]" 1
17 1 4 ILE HB 1 5 ILE H . . 3.020 3.088 3.077 3.093 0.073 15 0 "[ . 1 . 2]" 1
18 1 5 ILE H 1 5 ILE HB . . 2.740 2.626 2.623 2.634 . 0 0 "[ . 1 . 2]" 1
19 1 5 ILE H 1 5 ILE MD . . 5.560 3.696 3.691 3.699 . 0 0 "[ . 1 . 2]" 1
20 1 5 ILE H 1 5 ILE HG12 . . 3.330 3.347 3.343 3.349 0.019 10 0 "[ . 1 . 2]" 1
21 1 5 ILE H 1 5 ILE HG13 . . 3.330 2.173 2.164 2.176 . 0 0 "[ . 1 . 2]" 1
22 1 5 ILE H 1 5 ILE MG . . 4.690 3.805 3.804 3.807 . 0 0 "[ . 1 . 2]" 1
23 1 5 ILE HA 1 5 ILE HB . . 2.930 3.016 3.015 3.017 0.087 15 0 "[ . 1 . 2]" 1
24 1 5 ILE HA 1 5 ILE MD . . 4.510 3.849 3.847 3.855 . 0 0 "[ . 1 . 2]" 1
25 1 5 ILE HA 1 5 ILE QG . . 2.580 2.491 2.488 2.498 . 0 0 "[ . 1 . 2]" 1
26 1 5 ILE HA 1 7 PRO QD . . 3.880 3.771 3.755 3.779 . 0 0 "[ . 1 . 2]" 1
27 1 5 ILE HA 1 8 LEU QD . . 4.470 3.235 3.111 3.351 . 0 0 "[ . 1 . 2]" 1
28 1 7 PRO QB 1 8 LEU H . . 2.960 2.926 2.917 2.943 . 0 0 "[ . 1 . 2]" 1
29 1 7 PRO HB2 1 8 LEU H . . 3.730 3.015 3.004 3.034 . 0 0 "[ . 1 . 2]" 1
30 1 7 PRO HB3 1 8 LEU H . . 3.730 3.956 3.950 3.967 0.237 12 0 "[ . 1 . 2]" 1
31 1 7 PRO QD 1 8 LEU H . . 3.610 2.656 2.650 2.660 . 0 0 "[ . 1 . 2]" 1
32 1 7 PRO QG 1 8 LEU H . . 5.120 2.012 2.001 2.029 . 0 0 "[ . 1 . 2]" 1
33 1 8 LEU H 1 8 LEU HB2 . . 3.140 2.141 2.140 2.143 . 0 0 "[ . 1 . 2]" 1
34 1 8 LEU H 1 8 LEU QB . . 2.600 2.122 2.121 2.123 . 0 0 "[ . 1 . 2]" 1
35 1 8 LEU H 1 8 LEU HB3 . . 3.140 3.463 3.462 3.465 0.325 13 0 "[ . 1 . 2]" 1
36 1 8 LEU H 1 8 LEU MD1 . . 5.340 3.831 3.813 3.863 . 0 0 "[ . 1 . 2]" 1
37 1 8 LEU H 1 8 LEU QD . . 4.700 3.442 3.427 3.456 . 0 0 "[ . 1 . 2]" 1
38 1 8 LEU H 1 8 LEU MD2 . . 5.340 3.899 3.879 3.912 . 0 0 "[ . 1 . 2]" 1
39 1 8 LEU H 1 8 LEU HG . . 2.930 3.017 3.016 3.018 0.088 18 0 "[ . 1 . 2]" 1
40 1 8 LEU H 1 9 LEU H . . 2.830 2.654 2.640 2.663 . 0 0 "[ . 1 . 2]" 1
41 1 8 LEU HA 1 8 LEU QB . . 2.540 2.497 2.494 2.499 . 0 0 "[ . 1 . 2]" 1
42 1 8 LEU HA 1 8 LEU QD . . 3.750 2.074 1.975 2.133 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU HA 1 8 LEU HG . . 2.960 2.765 2.761 2.772 . 0 0 "[ . 1 . 2]" 1
44 1 8 LEU QB 1 9 LEU H . . 3.130 3.069 3.034 3.119 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU QD 1 9 LEU H . . 5.770 4.327 4.289 4.357 . 0 0 "[ . 1 . 2]" 1
46 1 9 LEU H 1 9 LEU MD1 . . 5.120 4.302 4.281 4.345 . 0 0 "[ . 1 . 2]" 1
47 1 9 LEU H 1 9 LEU QD . . 4.510 3.729 3.722 3.747 . 0 0 "[ . 1 . 2]" 1
48 1 9 LEU H 1 9 LEU MD2 . . 5.120 4.089 4.082 4.100 . 0 0 "[ . 1 . 2]" 1
49 1 9 LEU HA 1 9 LEU QB . . 2.590 2.331 2.329 2.335 . 0 0 "[ . 1 . 2]" 1
50 1 9 LEU HA 1 9 LEU QD . . 3.650 2.783 2.737 2.832 . 0 0 "[ . 1 . 2]" 1
51 1 9 LEU HA 1 11 PRO HD2 . . 4.720 3.352 3.346 3.361 . 0 0 "[ . 1 . 2]" 1
52 1 9 LEU HA 1 11 PRO QD . . 4.130 3.310 3.305 3.318 . 0 0 "[ . 1 . 2]" 1
53 1 9 LEU HA 1 11 PRO HD3 . . 4.720 5.125 5.120 5.134 0.414 5 0 "[ . 1 . 2]" 1
54 1 11 PRO QD 1 12 DCL HG . . 4.210 3.985 3.776 4.170 . 0 0 "[ . 1 . 2]" 1
55 1 12 DCL HA 1 12 DCL HB1 . . 2.420 2.278 2.216 2.329 . 0 0 "[ . 1 . 2]" 1
56 1 12 DCL HA 1 12 DCL HB2 . . 2.990 2.431 2.410 2.457 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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