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 |
|
|
519880 |
2l9g   |
17450 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l9g
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 110
_Distance_constraint_stats_list.Viol_count 379
_Distance_constraint_stats_list.Viol_total 529.177
_Distance_constraint_stats_list.Viol_max 0.227
_Distance_constraint_stats_list.Viol_rms 0.0265
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.0558
_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 ARG 2.516 0.227 23 0 "[ . 1 . 2 .]"
1 2 MET 2.877 0.156 8 0 "[ . 1 . 2 .]"
1 3 LEU 4.737 0.178 6 0 "[ . 1 . 2 .]"
1 4 LEU 1.676 0.107 25 0 "[ . 1 . 2 .]"
1 5 THR 9.564 0.227 23 0 "[ . 1 . 2 .]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 7 LEU 4.434 0.178 6 0 "[ . 1 . 2 .]"
1 8 ALA 4.572 0.209 19 0 "[ . 1 . 2 .]"
1 9 LYS 0.974 0.151 25 0 "[ . 1 . 2 .]"
1 10 ILE 1.286 0.128 20 0 "[ . 1 . 2 .]"
1 11 ILE 0.652 0.121 20 0 "[ . 1 . 2 .]"
1 12 ALA 0.008 0.008 24 0 "[ . 1 . 2 .]"
1 13 HIS 1.389 0.139 17 0 "[ . 1 . 2 .]"
1 14 ILE 2.173 0.161 25 0 "[ . 1 . 2 .]"
1 16 GLU 1.429 0.161 25 0 "[ . 1 . 2 .]"
1 17 ILE 2.016 0.137 17 0 "[ . 1 . 2 .]"
1 18 ALA 0.960 0.055 18 0 "[ . 1 . 2 .]"
1 19 GLY 0.463 0.040 16 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 1 ARG H1 1 1 ARG HA . . 4.170 2.868 2.620 2.947 . 0 0 "[ . 1 . 2 .]" 1
2 1 1 ARG H1 1 1 ARG HB2 . . 3.180 2.194 2.062 2.499 . 0 0 "[ . 1 . 2 .]" 1
3 1 1 ARG H1 1 1 ARG HB3 . . 3.400 3.252 3.008 3.404 0.004 12 0 "[ . 1 . 2 .]" 1
4 1 1 ARG H1 1 1 ARG HG2 . . 4.950 4.554 4.312 4.830 . 0 0 "[ . 1 . 2 .]" 1
5 1 1 ARG H1 1 1 ARG HG3 . . 4.980 3.917 3.353 4.507 . 0 0 "[ . 1 . 2 .]" 1
6 1 1 ARG H1 1 2 MET H . . 3.640 2.432 1.973 2.998 . 0 0 "[ . 1 . 2 .]" 1
7 1 1 ARG H1 1 3 LEU H . . 4.610 4.287 3.964 4.563 . 0 0 "[ . 1 . 2 .]" 1
8 1 1 ARG HA 1 2 MET H . . 4.500 3.319 3.227 3.396 . 0 0 "[ . 1 . 2 .]" 1
9 1 1 ARG HA 1 3 LEU H . . 3.260 3.305 3.274 3.374 0.114 23 0 "[ . 1 . 2 .]" 1
10 1 1 ARG HA 1 4 LEU H . . 5.000 3.124 3.019 3.486 . 0 0 "[ . 1 . 2 .]" 1
11 1 1 ARG HA 1 5 THR H . . 4.230 4.284 4.247 4.457 0.227 23 0 "[ . 1 . 2 .]" 1
12 1 1 ARG HB2 1 2 MET H . . 3.890 3.758 3.601 3.895 0.005 1 0 "[ . 1 . 2 .]" 1
13 1 1 ARG HB3 1 2 MET H . . 3.860 3.677 3.338 3.866 0.006 1 0 "[ . 1 . 2 .]" 1
14 1 1 ARG HG3 1 2 MET H . . 5.440 5.153 5.009 5.351 . 0 0 "[ . 1 . 2 .]" 1
15 1 2 MET H 1 2 MET HB2 . . 3.640 2.432 2.061 3.626 . 0 0 "[ . 1 . 2 .]" 1
16 1 2 MET H 1 2 MET HG2 . . 5.470 3.927 2.021 4.664 . 0 0 "[ . 1 . 2 .]" 1
17 1 2 MET H 1 2 MET HG3 . . 5.350 3.672 2.005 4.355 . 0 0 "[ . 1 . 2 .]" 1
18 1 2 MET H 1 3 LEU H . . 3.890 2.578 2.452 2.663 . 0 0 "[ . 1 . 2 .]" 1
19 1 2 MET H 1 4 LEU H . . 4.330 4.061 4.014 4.165 . 0 0 "[ . 1 . 2 .]" 1
20 1 2 MET HA 1 3 LEU H . . 4.500 3.346 3.213 3.415 . 0 0 "[ . 1 . 2 .]" 1
21 1 2 MET HA 1 4 LEU H . . 4.500 3.970 3.777 4.223 . 0 0 "[ . 1 . 2 .]" 1
22 1 2 MET HA 1 5 THR H . . 3.500 3.614 3.539 3.656 0.156 8 0 "[ . 1 . 2 .]" 1
23 1 3 LEU H 1 3 LEU HB2 . . 3.770 2.602 2.232 3.693 . 0 0 "[ . 1 . 2 .]" 1
24 1 3 LEU H 1 3 LEU MD1 . . 5.190 3.769 2.806 4.325 . 0 0 "[ . 1 . 2 .]" 1
25 1 3 LEU H 1 3 LEU MD2 . . 5.250 4.020 2.075 4.563 . 0 0 "[ . 1 . 2 .]" 1
26 1 3 LEU H 1 3 LEU HG . . 4.290 3.483 2.193 4.317 0.027 24 0 "[ . 1 . 2 .]" 1
27 1 3 LEU H 1 4 LEU H . . 3.770 2.119 2.009 2.259 . 0 0 "[ . 1 . 2 .]" 1
28 1 3 LEU H 1 5 THR H . . 4.480 3.660 3.431 3.867 . 0 0 "[ . 1 . 2 .]" 1
29 1 3 LEU HA 1 4 LEU H . . 4.080 3.363 3.250 3.468 . 0 0 "[ . 1 . 2 .]" 1
30 1 3 LEU HA 1 5 THR H . . 4.170 4.209 4.127 4.291 0.121 23 0 "[ . 1 . 2 .]" 1
31 1 3 LEU HA 1 7 LEU H . . 4.300 4.402 4.364 4.478 0.178 6 0 "[ . 1 . 2 .]" 1
32 1 4 LEU H 1 4 LEU HB2 . . 3.610 2.839 2.227 3.668 0.058 1 0 "[ . 1 . 2 .]" 1
33 1 4 LEU H 1 4 LEU MD2 . . 3.300 2.905 2.341 3.254 . 0 0 "[ . 1 . 2 .]" 1
34 1 4 LEU H 1 4 LEU HG . . 4.670 3.200 1.915 4.419 . 0 0 "[ . 1 . 2 .]" 1
35 1 4 LEU H 1 5 THR H . . 3.980 2.095 1.946 2.243 . 0 0 "[ . 1 . 2 .]" 1
36 1 4 LEU HA 1 5 THR H . . 4.200 3.446 3.424 3.465 . 0 0 "[ . 1 . 2 .]" 1
37 1 4 LEU HA 1 7 LEU H . . 3.500 3.524 3.483 3.607 0.107 25 0 "[ . 1 . 2 .]" 1
38 1 4 LEU HA 1 8 ALA H . . 4.000 3.921 3.743 4.102 0.102 25 0 "[ . 1 . 2 .]" 1
39 1 4 LEU HB2 1 5 THR H . . 4.200 3.433 2.965 4.271 0.071 11 0 "[ . 1 . 2 .]" 1
40 1 4 LEU MD1 1 5 THR H . . 6.930 4.396 2.716 4.857 . 0 0 "[ . 1 . 2 .]" 1
41 1 4 LEU HG 1 5 THR H . . 5.380 4.188 2.470 5.431 0.051 24 0 "[ . 1 . 2 .]" 1
42 1 5 THR H 1 5 THR HB . . 3.710 2.615 2.212 3.351 . 0 0 "[ . 1 . 2 .]" 1
43 1 5 THR H 1 6 PRO HB2 . . 6.000 5.884 5.824 5.926 . 0 0 "[ . 1 . 2 .]" 1
44 1 5 THR H 1 6 PRO HD2 . . 4.950 1.922 1.857 1.970 . 0 0 "[ . 1 . 2 .]" 1
45 1 5 THR HA 1 8 ALA H . . 3.500 3.662 3.630 3.709 0.209 19 0 "[ . 1 . 2 .]" 1
46 1 6 PRO HB2 1 7 LEU H . . 4.450 3.507 3.405 3.634 . 0 0 "[ . 1 . 2 .]" 1
47 1 6 PRO HD2 1 7 LEU H . . 6.000 2.676 2.652 2.727 . 0 0 "[ . 1 . 2 .]" 1
48 1 7 LEU H 1 7 LEU HB2 . . 3.800 2.523 2.195 2.902 . 0 0 "[ . 1 . 2 .]" 1
49 1 7 LEU H 1 8 ALA H . . 4.080 2.286 2.178 2.375 . 0 0 "[ . 1 . 2 .]" 1
50 1 7 LEU H 1 8 ALA MB . . 6.580 3.944 3.846 4.077 . 0 0 "[ . 1 . 2 .]" 1
51 1 7 LEU HA 1 8 ALA H . . 4.080 3.383 3.178 3.482 . 0 0 "[ . 1 . 2 .]" 1
52 1 7 LEU HA 1 9 LYS H . . 4.500 3.667 3.370 4.437 . 0 0 "[ . 1 . 2 .]" 1
53 1 7 LEU HA 1 10 ILE H . . 3.500 3.286 2.724 3.628 0.128 20 0 "[ . 1 . 2 .]" 1
54 1 7 LEU HA 1 11 ILE H . . 4.500 4.256 3.681 4.621 0.121 20 0 "[ . 1 . 2 .]" 1
55 1 8 ALA H 1 9 LYS H . . 4.110 2.830 2.484 3.585 . 0 0 "[ . 1 . 2 .]" 1
56 1 8 ALA MB 1 9 LYS H . . 5.280 3.023 2.257 3.720 . 0 0 "[ . 1 . 2 .]" 1
57 1 9 LYS H 1 9 LYS HB2 . . 3.950 3.132 2.103 4.001 0.051 21 0 "[ . 1 . 2 .]" 1
58 1 9 LYS H 1 9 LYS HD2 . . 4.570 3.932 2.686 4.721 0.151 25 0 "[ . 1 . 2 .]" 1
59 1 9 LYS H 1 9 LYS HG2 . . 4.700 3.755 2.138 4.680 . 0 0 "[ . 1 . 2 .]" 1
60 1 9 LYS H 1 10 ILE H . . 3.490 2.120 1.857 2.764 . 0 0 "[ . 1 . 2 .]" 1
61 1 9 LYS H 1 11 ILE H . . 4.020 3.592 2.317 4.101 0.081 24 0 "[ . 1 . 2 .]" 1
62 1 9 LYS HA 1 10 ILE H . . 3.740 3.337 2.842 3.571 . 0 0 "[ . 1 . 2 .]" 1
63 1 9 LYS HA 1 11 ILE H . . 4.500 3.783 3.283 4.292 . 0 0 "[ . 1 . 2 .]" 1
64 1 9 LYS HA 1 12 ALA H . . 5.000 4.013 3.178 5.008 0.008 24 0 "[ . 1 . 2 .]" 1
65 1 9 LYS HA 1 13 HIS H . . 4.500 4.460 3.974 4.622 0.122 14 0 "[ . 1 . 2 .]" 1
66 1 10 ILE H 1 10 ILE MD . . 3.330 3.130 1.847 3.327 . 0 0 "[ . 1 . 2 .]" 1
67 1 10 ILE H 1 10 ILE HG13 . . 5.160 3.722 1.872 4.488 . 0 0 "[ . 1 . 2 .]" 1
68 1 10 ILE H 1 10 ILE MG . . 3.300 2.748 1.971 3.150 . 0 0 "[ . 1 . 2 .]" 1
69 1 10 ILE H 1 11 ILE H . . 3.770 2.460 1.867 2.767 . 0 0 "[ . 1 . 2 .]" 1
70 1 10 ILE HA 1 11 ILE H . . 4.730 3.366 2.957 3.512 . 0 0 "[ . 1 . 2 .]" 1
71 1 10 ILE HA 1 13 HIS H . . 3.900 3.223 2.696 3.960 0.060 8 0 "[ . 1 . 2 .]" 1
72 1 10 ILE HA 1 14 ILE H . . 4.050 3.647 2.236 4.125 0.075 18 0 "[ . 1 . 2 .]" 1
73 1 11 ILE H 1 11 ILE MD . . 3.300 2.679 1.820 3.289 . 0 0 "[ . 1 . 2 .]" 1
74 1 11 ILE H 1 11 ILE HG13 . . 4.670 3.697 1.793 4.511 . 0 0 "[ . 1 . 2 .]" 1
75 1 11 ILE H 1 11 ILE MG . . 3.090 2.437 1.844 2.923 . 0 0 "[ . 1 . 2 .]" 1
76 1 11 ILE H 1 12 ALA H . . 4.020 2.541 1.867 3.205 . 0 0 "[ . 1 . 2 .]" 1
77 1 11 ILE HA 1 12 ALA H . . 4.760 3.353 2.767 3.518 . 0 0 "[ . 1 . 2 .]" 1
78 1 11 ILE HA 1 14 ILE H . . 5.760 4.808 3.923 5.838 0.078 15 0 "[ . 1 . 2 .]" 1
79 1 12 ALA H 1 13 HIS H . . 3.890 1.935 1.807 2.510 . 0 0 "[ . 1 . 2 .]" 1
80 1 12 ALA HA 1 14 ILE H . . 4.500 3.972 3.310 4.475 . 0 0 "[ . 1 . 2 .]" 1
81 1 12 ALA MB 1 13 HIS H . . 5.130 2.998 2.444 3.641 . 0 0 "[ . 1 . 2 .]" 1
82 1 13 HIS H 1 14 ILE H . . 3.770 2.510 1.869 2.832 . 0 0 "[ . 1 . 2 .]" 1
83 1 13 HIS HA 1 14 ILE H . . 4.480 3.470 3.214 3.542 . 0 0 "[ . 1 . 2 .]" 1
84 1 13 HIS HA 1 16 GLU H . . 4.330 3.839 3.131 4.469 0.139 17 0 "[ . 1 . 2 .]" 1
85 1 13 HIS HA 1 17 ILE H . . 4.360 4.149 3.714 4.497 0.137 17 0 "[ . 1 . 2 .]" 1
86 1 14 ILE H 1 14 ILE MD . . 3.300 2.933 1.809 3.292 . 0 0 "[ . 1 . 2 .]" 1
87 1 14 ILE H 1 14 ILE HG13 . . 4.670 3.179 1.837 4.488 . 0 0 "[ . 1 . 2 .]" 1
88 1 14 ILE H 1 14 ILE MG . . 3.090 2.656 1.878 2.903 . 0 0 "[ . 1 . 2 .]" 1
89 1 14 ILE H 1 16 GLU H . . 3.800 3.750 3.481 3.961 0.161 25 0 "[ . 1 . 2 .]" 1
90 1 14 ILE HA 1 16 GLU H . . 4.500 3.844 3.584 4.024 . 0 0 "[ . 1 . 2 .]" 1
91 1 14 ILE HA 1 17 ILE H . . 3.500 3.500 3.385 3.586 0.086 10 0 "[ . 1 . 2 .]" 1
92 1 14 ILE HA 1 18 ALA H . . 3.710 3.703 3.358 3.733 0.023 10 0 "[ . 1 . 2 .]" 1
93 1 16 GLU H 1 16 GLU HB2 . . 3.890 2.547 2.200 3.044 . 0 0 "[ . 1 . 2 .]" 1
94 1 16 GLU H 1 16 GLU HB3 . . 3.830 3.006 2.403 3.629 . 0 0 "[ . 1 . 2 .]" 1
95 1 16 GLU H 1 16 GLU HG2 . . 5.010 4.464 2.989 4.846 . 0 0 "[ . 1 . 2 .]" 1
96 1 16 GLU H 1 17 ILE H . . 3.360 2.101 1.960 2.292 . 0 0 "[ . 1 . 2 .]" 1
97 1 16 GLU HA 1 17 ILE H . . 3.860 3.511 3.464 3.544 . 0 0 "[ . 1 . 2 .]" 1
98 1 16 GLU HA 1 18 ALA H . . 4.500 4.291 4.128 4.491 . 0 0 "[ . 1 . 2 .]" 1
99 1 16 GLU HA 1 19 GLY H . . 3.640 3.487 3.300 3.655 0.015 22 0 "[ . 1 . 2 .]" 1
100 1 17 ILE H 1 17 ILE HB . . 3.710 2.911 2.463 3.669 . 0 0 "[ . 1 . 2 .]" 1
101 1 17 ILE H 1 17 ILE MD . . 4.080 3.818 3.587 3.963 . 0 0 "[ . 1 . 2 .]" 1
102 1 17 ILE H 1 17 ILE HG13 . . 5.040 3.852 1.953 4.520 . 0 0 "[ . 1 . 2 .]" 1
103 1 17 ILE H 1 17 ILE MG . . 3.300 2.279 2.130 2.580 . 0 0 "[ . 1 . 2 .]" 1
104 1 17 ILE H 1 18 ALA H . . 3.670 2.435 2.266 2.545 . 0 0 "[ . 1 . 2 .]" 1
105 1 17 ILE H 1 19 GLY H . . 3.550 3.565 3.536 3.590 0.040 16 0 "[ . 1 . 2 .]" 1
106 1 17 ILE HA 1 18 ALA H . . 4.200 3.491 3.481 3.504 . 0 0 "[ . 1 . 2 .]" 1
107 1 17 ILE HB 1 18 ALA H . . 3.890 3.918 3.842 3.945 0.055 18 0 "[ . 1 . 2 .]" 1
108 1 18 ALA H 1 19 GLY H . . 3.670 1.983 1.891 2.312 . 0 0 "[ . 1 . 2 .]" 1
109 1 18 ALA HA 1 19 GLY H . . 3.670 3.381 3.055 3.467 . 0 0 "[ . 1 . 2 .]" 1
110 1 18 ALA MB 1 19 GLY H . . 5.100 3.075 2.865 3.551 . 0 0 "[ . 1 . 2 .]" 1
stop_
save_
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