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 |
|
|
628167 |
5mf3   |
34065 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5mf3
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 81
_Distance_constraint_stats_list.Viol_count 187
_Distance_constraint_stats_list.Viol_total 331.408
_Distance_constraint_stats_list.Viol_max 0.410
_Distance_constraint_stats_list.Viol_rms 0.0481
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0102
_Distance_constraint_stats_list.Viol_average_violations_only 0.0886
_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 ABA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ASN 0.697 0.066 19 0 "[ . 1 . 2]"
1 4 ILE 0.124 0.079 13 0 "[ . 1 . 2]"
1 5 ILE 1.987 0.102 16 0 "[ . 1 . 2]"
1 6 ABA 8.414 0.410 11 0 "[ . 1 . 2]"
1 7 PRO 1.599 0.083 11 0 "[ . 1 . 2]"
1 8 LEU 13.038 0.410 11 0 "[ . 1 . 2]"
1 9 LEU 0.943 0.055 13 0 "[ . 1 . 2]"
1 10 ABA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PRO 1.430 0.055 13 0 "[ . 1 . 2]"
1 12 DCL 0.487 0.035 8 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 ABA H 1 4 ILE H . . 5.040 4.008 2.703 4.465 . 0 0 "[ . 1 . 2]" 1
2 1 3 ASN H 1 3 ASN HD21 . . 5.500 3.518 2.039 4.928 . 0 0 "[ . 1 . 2]" 1
3 1 3 ASN H 1 3 ASN HD22 . . 5.500 4.460 3.369 5.466 . 0 0 "[ . 1 . 2]" 1
4 1 3 ASN H 1 4 ILE H . . 3.080 2.424 2.393 2.502 . 0 0 "[ . 1 . 2]" 1
5 1 3 ASN H 1 5 ILE H . . 4.070 4.067 3.961 4.136 0.066 19 0 "[ . 1 . 2]" 1
6 1 3 ASN HA 1 5 ILE H . . 4.110 4.103 3.941 4.145 0.035 9 0 "[ . 1 . 2]" 1
7 1 3 ASN HA 1 6 ABA H . . 3.860 3.525 3.477 3.566 . 0 0 "[ . 1 . 2]" 1
8 1 3 ASN QB 1 4 ILE H . . 4.890 3.138 3.039 3.668 . 0 0 "[ . 1 . 2]" 1
9 1 4 ILE H 1 4 ILE HB . . 2.740 2.583 2.516 2.622 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE H 1 4 ILE QG . . 3.310 2.205 2.060 2.703 . 0 0 "[ . 1 . 2]" 1
11 1 4 ILE H 1 4 ILE HG13 . . 3.860 3.046 2.081 3.729 . 0 0 "[ . 1 . 2]" 1
12 1 4 ILE H 1 5 ILE H . . 2.800 2.354 2.237 2.460 . 0 0 "[ . 1 . 2]" 1
13 1 4 ILE H 1 6 ABA H . . 3.920 3.850 3.665 3.999 0.079 13 0 "[ . 1 . 2]" 1
14 1 4 ILE HA 1 4 ILE HB . . 3.020 3.019 3.016 3.021 0.001 3 0 "[ . 1 . 2]" 1
15 1 4 ILE HA 1 4 ILE QG . . 3.270 2.755 2.390 3.032 . 0 0 "[ . 1 . 2]" 1
16 1 4 ILE HA 1 4 ILE HG13 . . 3.790 3.383 2.434 3.773 . 0 0 "[ . 1 . 2]" 1
17 1 4 ILE HA 1 6 ABA H . . 4.910 3.900 3.800 4.108 . 0 0 "[ . 1 . 2]" 1
18 1 4 ILE HA 1 7 PRO QD . . 4.230 2.744 2.626 3.023 . 0 0 "[ . 1 . 2]" 1
19 1 4 ILE HA 1 7 PRO QG . . 6.390 2.736 2.622 2.961 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE HB 1 5 ILE H . . 3.140 2.927 2.876 3.011 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE MG 1 5 ILE H . . 5.740 3.814 3.723 3.883 . 0 0 "[ . 1 . 2]" 1
22 1 5 ILE H 1 5 ILE HB . . 2.860 2.444 2.409 2.513 . 0 0 "[ . 1 . 2]" 1
23 1 5 ILE H 1 5 ILE MD . . 5.840 3.685 3.511 3.768 . 0 0 "[ . 1 . 2]" 1
24 1 5 ILE H 1 5 ILE HG13 . . 3.520 2.974 2.314 3.622 0.102 16 0 "[ . 1 . 2]" 1
25 1 5 ILE H 1 6 ABA H . . 2.960 2.443 2.242 2.521 . 0 0 "[ . 1 . 2]" 1
26 1 5 ILE H 1 7 PRO QD . . 4.750 3.576 3.446 3.623 . 0 0 "[ . 1 . 2]" 1
27 1 5 ILE H 1 7 PRO HD3 . . 5.500 5.134 4.965 5.195 . 0 0 "[ . 1 . 2]" 1
28 1 5 ILE HA 1 5 ILE MD . . 4.780 2.915 1.979 3.831 . 0 0 "[ . 1 . 2]" 1
29 1 5 ILE HA 1 5 ILE QG . . 2.850 2.543 2.330 2.802 . 0 0 "[ . 1 . 2]" 1
30 1 5 ILE HA 1 5 ILE HG13 . . 3.730 3.357 2.960 3.713 . 0 0 "[ . 1 . 2]" 1
31 1 5 ILE HA 1 7 PRO QD . . 4.290 4.066 4.012 4.111 . 0 0 "[ . 1 . 2]" 1
32 1 5 ILE HA 1 8 LEU QD . . 4.740 2.202 2.016 2.318 . 0 0 "[ . 1 . 2]" 1
33 1 5 ILE HA 1 8 LEU HG . . 3.420 3.374 3.306 3.425 0.005 13 0 "[ . 1 . 2]" 1
34 1 5 ILE HB 1 6 ABA H . . 2.960 2.986 2.970 3.007 0.047 20 0 "[ . 1 . 2]" 1
35 1 5 ILE MD 1 6 ABA H . . 6.120 4.858 4.769 4.927 . 0 0 "[ . 1 . 2]" 1
36 1 5 ILE QG 1 5 ILE MG . . 3.290 2.345 2.296 2.367 . 0 0 "[ . 1 . 2]" 1
37 1 5 ILE QG 1 6 ABA H . . 4.780 4.162 4.048 4.214 . 0 0 "[ . 1 . 2]" 1
38 1 5 ILE HG13 1 6 ABA H . . 5.500 4.771 4.259 5.182 . 0 0 "[ . 1 . 2]" 1
39 1 5 ILE MG 1 6 ABA H . . 5.310 3.653 3.579 3.819 . 0 0 "[ . 1 . 2]" 1
40 1 6 ABA H 1 7 PRO QD . . 3.340 2.193 2.178 2.216 . 0 0 "[ . 1 . 2]" 1
41 1 6 ABA H 1 7 PRO HD3 . . 3.830 3.303 3.293 3.318 . 0 0 "[ . 1 . 2]" 1
42 1 6 ABA H 1 8 LEU H . . 3.390 3.779 3.762 3.800 0.410 11 0 "[ . 1 . 2]" 1
43 1 7 PRO QB 1 8 LEU H . . 3.410 3.490 3.488 3.493 0.083 11 0 "[ . 1 . 2]" 1
44 1 7 PRO QD 1 8 LEU H . . 3.710 2.698 2.697 2.701 . 0 0 "[ . 1 . 2]" 1
45 1 7 PRO HD3 1 8 LEU H . . 4.600 3.898 3.897 3.900 . 0 0 "[ . 1 . 2]" 1
46 1 7 PRO QG 1 8 LEU H . . 5.610 2.809 2.805 2.815 . 0 0 "[ . 1 . 2]" 1
47 1 8 LEU H 1 8 LEU HB2 . . 2.900 2.042 2.041 2.042 . 0 0 "[ . 1 . 2]" 1
48 1 8 LEU H 1 8 LEU QB . . 2.440 2.022 2.022 2.023 . 0 0 "[ . 1 . 2]" 1
49 1 8 LEU H 1 8 LEU QD . . 4.700 3.636 3.623 3.643 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU H 1 8 LEU HG . . 3.360 3.532 3.530 3.533 0.173 6 0 "[ . 1 . 2]" 1
51 1 8 LEU H 1 9 LEU H . . 2.930 2.749 2.739 2.789 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU HA 1 8 LEU HB2 . . 2.990 2.845 2.843 2.846 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU HA 1 8 LEU QB . . 2.520 2.531 2.531 2.532 0.012 18 0 "[ . 1 . 2]" 1
54 1 8 LEU HA 1 8 LEU QD . . 3.980 2.082 1.976 2.149 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU HA 1 8 LEU HG . . 2.800 2.661 2.660 2.662 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU HA 1 10 ABA H . . 4.420 4.053 4.045 4.113 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU QB 1 9 LEU H . . 3.160 2.635 2.531 2.649 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HB2 1 9 LEU H . . 3.760 3.097 3.012 3.107 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU QD 1 9 LEU H . . 6.180 3.936 3.886 3.973 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU HG 1 9 LEU H . . 5.250 5.046 4.988 5.053 . 0 0 "[ . 1 . 2]" 1
61 1 9 LEU H 1 9 LEU QB . . 3.780 2.664 2.371 2.997 . 0 0 "[ . 1 . 2]" 1
62 1 9 LEU H 1 9 LEU MD1 . . 5.810 3.446 2.635 4.089 . 0 0 "[ . 1 . 2]" 1
63 1 9 LEU H 1 9 LEU QD . . 4.590 2.835 2.371 3.200 . 0 0 "[ . 1 . 2]" 1
64 1 9 LEU H 1 9 LEU MD2 . . 5.810 3.570 2.388 4.516 . 0 0 "[ . 1 . 2]" 1
65 1 9 LEU H 1 10 ABA H . . 2.990 2.390 2.383 2.414 . 0 0 "[ . 1 . 2]" 1
66 1 9 LEU H 1 11 PRO QD . . 4.810 4.134 4.129 4.140 . 0 0 "[ . 1 . 2]" 1
67 1 9 LEU H 1 11 PRO HD3 . . 5.500 5.547 5.538 5.555 0.055 13 0 "[ . 1 . 2]" 1
68 1 9 LEU HA 1 9 LEU MD1 . . 4.530 3.607 2.352 3.961 . 0 0 "[ . 1 . 2]" 1
69 1 9 LEU HA 1 9 LEU QD . . 3.810 2.876 2.146 3.468 . 0 0 "[ . 1 . 2]" 1
70 1 9 LEU HA 1 9 LEU MD2 . . 4.530 3.283 2.155 4.041 . 0 0 "[ . 1 . 2]" 1
71 1 9 LEU HA 1 10 ABA H . . 3.360 3.019 3.007 3.023 . 0 0 "[ . 1 . 2]" 1
72 1 9 LEU HA 1 11 PRO QD . . 4.580 3.305 3.232 3.331 . 0 0 "[ . 1 . 2]" 1
73 1 9 LEU QB 1 10 ABA H . . 4.680 3.829 3.703 4.019 . 0 0 "[ . 1 . 2]" 1
74 1 9 LEU QB 1 11 PRO QD . . 6.160 4.667 4.589 4.721 . 0 0 "[ . 1 . 2]" 1
75 1 9 LEU QD 1 10 ABA H . . 5.430 4.212 3.983 4.452 . 0 0 "[ . 1 . 2]" 1
76 1 9 LEU MD1 1 10 ABA H . . 6.520 4.760 4.224 5.447 . 0 0 "[ . 1 . 2]" 1
77 1 9 LEU MD2 1 10 ABA H . . 6.520 4.930 4.296 5.562 . 0 0 "[ . 1 . 2]" 1
78 1 10 ABA H 1 11 PRO QD . . 3.570 2.141 2.126 2.146 . 0 0 "[ . 1 . 2]" 1
79 1 10 ABA H 1 11 PRO HD3 . . 4.200 3.217 3.186 3.224 . 0 0 "[ . 1 . 2]" 1
80 1 10 ABA H 1 11 PRO QG . . 5.080 4.065 4.053 4.070 . 0 0 "[ . 1 . 2]" 1
81 1 11 PRO QD 1 12 DCL HG . . 3.880 3.840 3.338 3.915 0.035 8 0 "[ . 1 . 2]" 1
stop_
save_
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