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 |
|
|
638286 |
6qxc   |
34367 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qxc
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 90
_Distance_constraint_stats_list.Viol_count 192
_Distance_constraint_stats_list.Viol_total 518.528
_Distance_constraint_stats_list.Viol_max 0.529
_Distance_constraint_stats_list.Viol_rms 0.0545
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0144
_Distance_constraint_stats_list.Viol_average_violations_only 0.1350
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 2.132 0.188 15 0 "[ . 1 . 2]"
1 4 TRP 1.574 0.459 2 0 "[ . 1 . 2]"
1 5 PHE 0.005 0.005 2 0 "[ . 1 . 2]"
1 6 SER 0.005 0.005 2 0 "[ . 1 . 2]"
1 7 LYS 0.679 0.091 20 0 "[ . 1 . 2]"
1 8 PHE 5.585 0.348 2 0 "[ . 1 . 2]"
1 9 LEU 0.441 0.053 16 0 "[ . 1 . 2]"
1 10 GLY 3.677 0.348 2 0 "[ . 1 . 2]"
1 11 ARG 12.978 0.529 3 2 "[ -+ . 1 . 2]"
1 12 ILE 6.500 0.218 3 0 "[ . 1 . 2]"
1 13 LEU 11.533 0.529 3 2 "[ -+ . 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 1 PHE HA 1 1 PHE HB2 . . 2.800 2.434 2.357 2.496 . 0 0 "[ . 1 . 2]" 1
2 1 1 PHE HA 1 1 PHE HB3 . . 2.800 2.492 2.435 2.569 . 0 0 "[ . 1 . 2]" 1
3 1 1 PHE HA 1 2 VAL H . . 2.550 2.376 2.264 2.529 . 0 0 "[ . 1 . 2]" 1
4 1 1 PHE QB 1 2 VAL H . . 3.500 2.630 2.330 2.933 . 0 0 "[ . 1 . 2]" 1
5 1 1 PHE QD 1 2 VAL H . . 6.640 3.533 2.920 4.085 . 0 0 "[ . 1 . 2]" 1
6 1 1 PHE QE 1 2 VAL H . . 7.630 5.647 4.977 6.125 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL H 1 2 VAL HB . . 2.900 2.888 2.630 3.068 0.168 2 0 "[ . 1 . 2]" 1
8 1 2 VAL H 1 2 VAL MG1 . . 4.160 2.361 2.312 2.426 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL HB 1 4 TRP HE1 . . 5.380 5.404 4.890 5.568 0.188 15 0 "[ . 1 . 2]" 1
10 1 2 VAL MG1 1 4 TRP HZ2 . . 6.050 2.993 2.700 3.100 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL MG2 1 4 TRP HD1 . . 5.990 4.167 3.971 4.995 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL MG2 1 4 TRP HZ2 . . 6.080 5.081 5.036 5.223 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL MG2 1 5 PHE QD . . 8.370 5.909 5.559 6.126 . 0 0 "[ . 1 . 2]" 1
14 1 4 TRP H 1 4 TRP HD1 . . 4.850 4.479 2.868 4.850 0.000 11 0 "[ . 1 . 2]" 1
15 1 4 TRP HA 1 4 TRP HD1 . . 3.700 2.403 2.242 4.159 0.459 2 0 "[ . 1 . 2]" 1
16 1 4 TRP HA 1 7 LYS QG . . 6.380 4.777 3.547 5.468 . 0 0 "[ . 1 . 2]" 1
17 1 4 TRP QB 1 5 PHE QD . . 8.510 5.532 5.292 5.683 . 0 0 "[ . 1 . 2]" 1
18 1 5 PHE H 1 5 PHE HB2 . . 4.040 2.797 2.633 3.043 . 0 0 "[ . 1 . 2]" 1
19 1 5 PHE H 1 5 PHE QB . . 3.440 2.720 2.579 2.915 . 0 0 "[ . 1 . 2]" 1
20 1 5 PHE H 1 5 PHE HB3 . . 4.040 3.739 3.695 3.812 . 0 0 "[ . 1 . 2]" 1
21 1 5 PHE HA 1 6 SER H . . 3.570 3.544 3.509 3.568 . 0 0 "[ . 1 . 2]" 1
22 1 5 PHE HB2 1 6 SER H . . 3.640 2.221 1.958 2.561 . 0 0 "[ . 1 . 2]" 1
23 1 5 PHE HB3 1 6 SER H . . 3.640 3.402 3.187 3.645 0.005 2 0 "[ . 1 . 2]" 1
24 1 5 PHE QD 1 9 LEU QD . . 9.690 5.992 5.437 6.444 . 0 0 "[ . 1 . 2]" 1
25 1 6 SER H 1 7 LYS H . . 3.170 2.833 2.523 3.076 . 0 0 "[ . 1 . 2]" 1
26 1 6 SER HA 1 9 LEU H . . 3.980 3.486 3.336 3.583 . 0 0 "[ . 1 . 2]" 1
27 1 6 SER HA 1 9 LEU HB2 . . 4.110 2.707 2.637 2.786 . 0 0 "[ . 1 . 2]" 1
28 1 6 SER HA 1 9 LEU QB . . 3.240 2.628 2.566 2.682 . 0 0 "[ . 1 . 2]" 1
29 1 6 SER HA 1 9 LEU HB3 . . 4.110 3.561 3.470 3.661 . 0 0 "[ . 1 . 2]" 1
30 1 6 SER QB 1 7 LYS H . . 4.830 3.202 2.650 4.088 . 0 0 "[ . 1 . 2]" 1
31 1 7 LYS HA 1 10 GLY H . . 3.610 3.641 3.585 3.701 0.091 20 0 "[ . 1 . 2]" 1
32 1 7 LYS QB 1 8 PHE H . . 5.480 2.680 2.414 2.862 . 0 0 "[ . 1 . 2]" 1
33 1 8 PHE H 1 8 PHE HA . . 2.860 2.989 2.965 3.013 0.153 20 0 "[ . 1 . 2]" 1
34 1 8 PHE H 1 8 PHE QB . . 3.840 2.216 2.157 2.341 . 0 0 "[ . 1 . 2]" 1
35 1 8 PHE H 1 9 LEU H . . 3.270 2.675 2.524 2.827 . 0 0 "[ . 1 . 2]" 1
36 1 8 PHE H 1 10 GLY H . . 3.830 3.980 3.914 4.178 0.348 2 0 "[ . 1 . 2]" 1
37 1 8 PHE HA 1 11 ARG QB . . 4.920 3.150 2.990 3.365 . 0 0 "[ . 1 . 2]" 1
38 1 8 PHE QB 1 9 LEU H . . 4.580 2.473 2.252 2.709 . 0 0 "[ . 1 . 2]" 1
39 1 8 PHE QD 1 9 LEU H . . 7.470 4.388 3.714 4.644 . 0 0 "[ . 1 . 2]" 1
40 1 8 PHE QD 1 12 ILE MD . . 7.810 2.747 2.085 3.506 . 0 0 "[ . 1 . 2]" 1
41 1 8 PHE QE 1 12 ILE MD . . 7.690 3.621 2.260 5.070 . 0 0 "[ . 1 . 2]" 1
42 1 9 LEU H 1 9 LEU HB2 . . 3.580 2.213 2.136 2.277 . 0 0 "[ . 1 . 2]" 1
43 1 9 LEU H 1 9 LEU QB . . 2.800 2.187 2.113 2.250 . 0 0 "[ . 1 . 2]" 1
44 1 9 LEU H 1 9 LEU HB3 . . 3.580 3.422 3.354 3.518 . 0 0 "[ . 1 . 2]" 1
45 1 9 LEU H 1 9 LEU HG . . 5.500 4.219 3.657 4.476 . 0 0 "[ . 1 . 2]" 1
46 1 9 LEU H 1 10 GLY H . . 3.170 2.862 2.681 3.031 . 0 0 "[ . 1 . 2]" 1
47 1 9 LEU HA 1 12 ILE H . . 3.670 3.668 3.518 3.723 0.053 16 0 "[ . 1 . 2]" 1
48 1 9 LEU HA 1 12 ILE MD . . 5.810 3.715 3.321 5.117 . 0 0 "[ . 1 . 2]" 1
49 1 9 LEU HA 1 12 ILE QG . . 4.730 3.873 3.378 4.067 . 0 0 "[ . 1 . 2]" 1
50 1 9 LEU HA 1 13 LEU H . . 3.700 3.611 3.503 3.723 0.023 14 0 "[ . 1 . 2]" 1
51 1 9 LEU QB 1 10 GLY H . . 3.020 2.783 2.721 2.852 . 0 0 "[ . 1 . 2]" 1
52 1 9 LEU HB2 1 10 GLY H . . 3.670 3.230 3.137 3.293 . 0 0 "[ . 1 . 2]" 1
53 1 9 LEU HB3 1 10 GLY H . . 3.670 3.050 2.925 3.276 . 0 0 "[ . 1 . 2]" 1
54 1 9 LEU QD 1 10 GLY H . . 7.500 4.203 4.078 4.250 . 0 0 "[ . 1 . 2]" 1
55 1 9 LEU HG 1 10 GLY H . . 5.500 5.028 4.892 5.228 . 0 0 "[ . 1 . 2]" 1
56 1 10 GLY H 1 10 GLY QA . . 2.470 2.313 2.296 2.320 . 0 0 "[ . 1 . 2]" 1
57 1 10 GLY H 1 10 GLY HA3 . . 2.900 2.421 2.405 2.429 . 0 0 "[ . 1 . 2]" 1
58 1 10 GLY H 1 11 ARG H . . 3.210 2.874 2.817 2.986 . 0 0 "[ . 1 . 2]" 1
59 1 10 GLY QA 1 11 ARG H . . 3.040 2.703 2.671 2.726 . 0 0 "[ . 1 . 2]" 1
60 1 10 GLY QA 1 13 LEU H . . 4.060 3.773 3.720 3.831 . 0 0 "[ . 1 . 2]" 1
61 1 10 GLY QA 1 13 LEU QB . . 4.160 2.548 2.474 2.643 . 0 0 "[ . 1 . 2]" 1
62 1 10 GLY HA3 1 11 ARG H . . 3.550 2.807 2.763 2.843 . 0 0 "[ . 1 . 2]" 1
63 1 11 ARG H 1 11 ARG HA . . 2.930 3.018 2.999 3.032 0.102 10 0 "[ . 1 . 2]" 1
64 1 11 ARG H 1 11 ARG HG2 . . 4.380 3.134 2.867 3.495 . 0 0 "[ . 1 . 2]" 1
65 1 11 ARG H 1 11 ARG QG . . 3.580 2.986 2.743 3.240 . 0 0 "[ . 1 . 2]" 1
66 1 11 ARG H 1 11 ARG HG3 . . 4.380 3.811 3.447 4.203 . 0 0 "[ . 1 . 2]" 1
67 1 11 ARG HA 1 11 ARG HD2 . . 4.140 3.261 2.136 4.076 . 0 0 "[ . 1 . 2]" 1
68 1 11 ARG HA 1 11 ARG QD . . 3.610 2.530 2.080 3.060 . 0 0 "[ . 1 . 2]" 1
69 1 11 ARG HA 1 11 ARG HD3 . . 4.140 2.892 2.100 3.781 . 0 0 "[ . 1 . 2]" 1
70 1 11 ARG HA 1 11 ARG HG2 . . 3.700 2.632 2.375 2.917 . 0 0 "[ . 1 . 2]" 1
71 1 11 ARG HA 1 11 ARG HG3 . . 3.700 3.733 3.630 3.815 0.115 9 0 "[ . 1 . 2]" 1
72 1 11 ARG HA 1 12 ILE H . . 3.450 3.574 3.543 3.595 0.145 2 0 "[ . 1 . 2]" 1
73 1 11 ARG HA 1 13 LEU H . . 4.070 4.462 4.366 4.599 0.529 3 2 "[ -+ . 1 . 2]" 1
74 1 12 ILE H 1 12 ILE HB . . 3.480 2.672 2.654 2.695 . 0 0 "[ . 1 . 2]" 1
75 1 12 ILE H 1 12 ILE MD . . 5.810 3.658 3.325 3.756 . 0 0 "[ . 1 . 2]" 1
76 1 12 ILE H 1 12 ILE HG12 . . 3.860 3.222 2.193 3.447 . 0 0 "[ . 1 . 2]" 1
77 1 12 ILE H 1 12 ILE HG13 . . 3.860 2.395 2.146 3.687 . 0 0 "[ . 1 . 2]" 1
78 1 12 ILE H 1 12 ILE MG . . 4.750 3.947 3.923 3.973 . 0 0 "[ . 1 . 2]" 1
79 1 12 ILE H 1 13 LEU H . . 2.990 2.728 2.691 2.818 . 0 0 "[ . 1 . 2]" 1
80 1 12 ILE HA 1 12 ILE HG12 . . 3.980 2.860 2.753 3.331 . 0 0 "[ . 1 . 2]" 1
81 1 12 ILE HA 1 12 ILE QG . . 3.390 2.708 2.605 3.166 . 0 0 "[ . 1 . 2]" 1
82 1 12 ILE HA 1 12 ILE HG13 . . 3.980 3.351 3.203 3.954 . 0 0 "[ . 1 . 2]" 1
83 1 12 ILE HA 1 13 LEU H . . 3.360 3.541 3.519 3.578 0.218 3 0 "[ . 1 . 2]" 1
84 1 12 ILE HB 1 13 LEU H . . 3.700 2.906 2.871 2.939 . 0 0 "[ . 1 . 2]" 1
85 1 12 ILE MD 1 13 LEU H . . 6.520 4.849 4.795 4.885 . 0 0 "[ . 1 . 2]" 1
86 1 12 ILE QG 1 13 LEU H . . 4.470 4.154 4.130 4.209 . 0 0 "[ . 1 . 2]" 1
87 1 12 ILE MG 1 13 LEU H . . 5.030 3.823 3.764 3.873 . 0 0 "[ . 1 . 2]" 1
88 1 13 LEU H 1 13 LEU QB . . 3.870 2.199 2.159 2.278 . 0 0 "[ . 1 . 2]" 1
89 1 13 LEU H 1 13 LEU HG . . 3.640 3.075 2.753 3.190 . 0 0 "[ . 1 . 2]" 1
90 1 13 LEU HA 1 13 LEU HG . . 2.960 2.693 2.588 2.985 0.025 18 0 "[ . 1 . 2]" 1
stop_
save_
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