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 |
|
|
592983 |
2n16   |
25548 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n16
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 122
_Distance_constraint_stats_list.Viol_count 118
_Distance_constraint_stats_list.Viol_total 67.664
_Distance_constraint_stats_list.Viol_max 0.194
_Distance_constraint_stats_list.Viol_rms 0.0248
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0573
_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 4 PRO 0.421 0.041 10 0 "[ . 1]"
1 5 GLY 0.839 0.116 9 0 "[ . 1]"
1 6 HIS 0.154 0.069 3 0 "[ . 1]"
1 7 LEU 4.529 0.194 3 0 "[ . 1]"
1 8 LYS 0.870 0.116 9 0 "[ . 1]"
1 9 GLY 0.348 0.037 5 0 "[ . 1]"
1 10 ARG 0.000 0.000 . 0 "[ . 1]"
1 11 GLU 0.704 0.056 2 0 "[ . 1]"
1 12 ILE 0.606 0.051 3 0 "[ . 1]"
1 13 GLY 1.904 0.194 3 0 "[ . 1]"
1 14 MET 0.000 0.000 . 0 "[ . 1]"
1 15 TRP 0.696 0.074 8 0 "[ . 1]"
1 16 TYR 0.674 0.146 8 0 "[ . 1]"
1 17 ALA 0.000 0.000 . 0 "[ . 1]"
1 18 LYS 0.000 0.000 . 0 "[ . 1]"
1 19 LYS 0.000 0.000 . 0 "[ . 1]"
1 20 GLN 0.000 0.000 . 0 "[ . 1]"
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 4 PRO HA 1 5 GLY QA . . 4.130 4.084 4.075 4.093 . 0 0 "[ . 1]" 1
2 1 4 PRO HB2 1 5 GLY QA . . 4.580 4.440 4.434 4.447 . 0 0 "[ . 1]" 1
3 1 4 PRO HB2 1 7 LEU HB2 . . 4.880 4.732 4.634 4.821 . 0 0 "[ . 1]" 1
4 1 4 PRO HB2 1 15 TRP HA . . 5.440 5.471 5.462 5.481 0.041 10 0 "[ . 1]" 1
5 1 4 PRO HD2 1 5 GLY QA . . 5.230 5.181 5.160 5.203 . 0 0 "[ . 1]" 1
6 1 4 PRO HD3 1 7 LEU MD1 . . 5.120 5.046 4.898 5.143 0.023 6 0 "[ . 1]" 1
7 1 4 PRO HD3 1 7 LEU MD2 . . 4.980 4.382 4.360 4.414 . 0 0 "[ . 1]" 1
8 1 4 PRO QG 1 5 GLY H . . 4.810 4.624 4.603 4.644 . 0 0 "[ . 1]" 1
9 1 4 PRO QG 1 7 LEU MD1 . . 4.370 3.341 3.217 3.430 . 0 0 "[ . 1]" 1
10 1 5 GLY QA 1 6 HIS HA . . 4.320 4.026 4.023 4.031 . 0 0 "[ . 1]" 1
11 1 5 GLY QA 1 6 HIS QB . . 4.350 4.296 4.258 4.419 0.069 3 0 "[ . 1]" 1
12 1 5 GLY QA 1 8 LYS HA . . 4.400 4.477 4.433 4.516 0.116 9 0 "[ . 1]" 1
13 1 6 HIS HA 1 6 HIS QB . . 2.740 2.423 2.185 2.539 . 0 0 "[ . 1]" 1
14 1 6 HIS HA 1 8 LYS QG . . 5.000 4.430 3.808 5.021 0.021 4 0 "[ . 1]" 1
15 1 6 HIS QB 1 7 LEU H . . 4.470 2.697 2.485 3.456 . 0 0 "[ . 1]" 1
16 1 7 LEU H 1 7 LEU MD2 . . 5.160 2.520 2.412 2.714 . 0 0 "[ . 1]" 1
17 1 7 LEU H 1 8 LYS H . . 5.420 2.449 2.375 2.567 . 0 0 "[ . 1]" 1
18 1 7 LEU H 1 8 LYS QG . . 4.510 4.449 4.368 4.521 0.011 10 0 "[ . 1]" 1
19 1 7 LEU HA 1 7 LEU MD2 . . 3.690 3.839 3.798 3.869 0.179 1 0 "[ . 1]" 1
20 1 7 LEU HA 1 8 LYS H . . 3.380 3.362 3.358 3.368 . 0 0 "[ . 1]" 1
21 1 7 LEU HA 1 8 LYS QB . . 5.380 5.098 4.936 5.259 . 0 0 "[ . 1]" 1
22 1 7 LEU HA 1 9 GLY QA . . 4.580 4.559 4.550 4.564 . 0 0 "[ . 1]" 1
23 1 7 LEU HB2 1 7 LEU MD1 . . 3.540 1.927 1.919 1.941 . 0 0 "[ . 1]" 1
24 1 7 LEU HB2 1 8 LYS H . . 5.460 4.121 4.115 4.129 . 0 0 "[ . 1]" 1
25 1 7 LEU HB2 1 9 GLY H . . 4.900 4.900 4.890 4.906 0.006 4 0 "[ . 1]" 1
26 1 7 LEU HB2 1 11 GLU H . . 5.500 4.276 4.260 4.296 . 0 0 "[ . 1]" 1
27 1 7 LEU HB2 1 11 GLU HB2 . . 4.690 2.685 2.580 2.735 . 0 0 "[ . 1]" 1
28 1 7 LEU HB2 1 11 GLU HB3 . . 4.430 1.969 1.962 1.975 . 0 0 "[ . 1]" 1
29 1 7 LEU HB2 1 12 ILE H . . 3.300 3.325 3.297 3.351 0.051 3 0 "[ . 1]" 1
30 1 7 LEU HB2 1 12 ILE HA . . 3.990 2.973 2.925 3.056 . 0 0 "[ . 1]" 1
31 1 7 LEU HB2 1 12 ILE HB . . 4.320 4.285 4.242 4.339 0.019 3 0 "[ . 1]" 1
32 1 7 LEU HB2 1 14 MET H . . 5.500 4.895 4.865 4.964 . 0 0 "[ . 1]" 1
33 1 7 LEU HB3 1 7 LEU MD1 . . 3.390 2.920 2.899 2.960 . 0 0 "[ . 1]" 1
34 1 7 LEU HB3 1 7 LEU MD2 . . 3.590 1.923 1.884 1.936 . 0 0 "[ . 1]" 1
35 1 7 LEU HB3 1 8 LYS H . . 4.980 4.283 4.267 4.296 . 0 0 "[ . 1]" 1
36 1 7 LEU HB3 1 11 GLU QG . . 4.340 3.610 3.581 3.656 . 0 0 "[ . 1]" 1
37 1 7 LEU MD1 1 8 LYS H . . 4.080 3.722 3.586 3.785 . 0 0 "[ . 1]" 1
38 1 7 LEU MD1 1 8 LYS HA . . 4.220 3.403 3.230 3.487 . 0 0 "[ . 1]" 1
39 1 7 LEU MD1 1 11 GLU HA . . 4.840 4.874 4.855 4.887 0.047 5 0 "[ . 1]" 1
40 1 7 LEU MD1 1 11 GLU HB3 . . 4.340 3.369 3.354 3.383 . 0 0 "[ . 1]" 1
41 1 7 LEU MD1 1 12 ILE HA . . 3.230 1.868 1.865 1.870 . 0 0 "[ . 1]" 1
42 1 7 LEU MD1 1 12 ILE HG13 . . 3.150 2.735 2.688 2.785 . 0 0 "[ . 1]" 1
43 1 7 LEU MD1 1 13 GLY H . . 4.360 4.550 4.547 4.554 0.194 3 0 "[ . 1]" 1
44 1 7 LEU MD1 1 14 MET H . . 4.380 4.093 4.075 4.148 . 0 0 "[ . 1]" 1
45 1 7 LEU MD1 1 15 TRP HB2 . . 3.520 2.042 2.033 2.046 . 0 0 "[ . 1]" 1
46 1 7 LEU MD1 1 15 TRP HB3 . . 4.560 3.392 3.378 3.397 . 0 0 "[ . 1]" 1
47 1 7 LEU MD2 1 11 GLU HB3 . . 3.860 3.897 3.881 3.916 0.056 2 0 "[ . 1]" 1
48 1 7 LEU MD2 1 11 GLU HG2 . . 5.500 5.099 5.037 5.191 . 0 0 "[ . 1]" 1
49 1 7 LEU MD2 1 11 GLU HG3 . . 5.500 5.438 5.360 5.497 . 0 0 "[ . 1]" 1
50 1 7 LEU MD2 1 15 TRP HB2 . . 5.500 4.048 3.953 4.088 . 0 0 "[ . 1]" 1
51 1 7 LEU HG 1 8 LYS HA . . 4.550 3.820 3.770 3.888 . 0 0 "[ . 1]" 1
52 1 8 LYS H 1 8 LYS QG . . 3.290 2.649 2.543 2.725 . 0 0 "[ . 1]" 1
53 1 8 LYS HA 1 8 LYS QG . . 3.630 2.854 2.278 3.434 . 0 0 "[ . 1]" 1
54 1 8 LYS QB 1 8 LYS QD . . 2.560 2.093 2.017 2.201 . 0 0 "[ . 1]" 1
55 1 8 LYS QG 1 9 GLY H . . 4.440 3.232 2.005 4.414 . 0 0 "[ . 1]" 1
56 1 9 GLY H 1 12 ILE H . . 4.320 4.215 4.189 4.236 . 0 0 "[ . 1]" 1
57 1 9 GLY QA 1 10 ARG HA . . 3.940 3.929 3.929 3.930 . 0 0 "[ . 1]" 1
58 1 9 GLY QA 1 10 ARG QB . . 3.920 3.864 3.836 3.895 . 0 0 "[ . 1]" 1
59 1 9 GLY QA 1 12 ILE H . . 4.180 4.213 4.207 4.217 0.037 5 0 "[ . 1]" 1
60 1 10 ARG HA 1 10 ARG QD . . 4.130 3.258 2.058 4.099 . 0 0 "[ . 1]" 1
61 1 10 ARG HA 1 10 ARG QG . . 3.320 2.357 2.156 2.695 . 0 0 "[ . 1]" 1
62 1 10 ARG HA 1 11 GLU H . . 3.550 3.504 3.497 3.514 . 0 0 "[ . 1]" 1
63 1 11 GLU H 1 11 GLU HB2 . . 3.050 2.175 2.163 2.203 . 0 0 "[ . 1]" 1
64 1 11 GLU H 1 11 GLU HB3 . . 4.020 3.485 3.475 3.505 . 0 0 "[ . 1]" 1
65 1 11 GLU H 1 11 GLU HG2 . . 4.310 3.892 3.835 3.958 . 0 0 "[ . 1]" 1
66 1 11 GLU H 1 11 GLU QG . . 3.610 3.552 3.512 3.582 . 0 0 "[ . 1]" 1
67 1 11 GLU H 1 11 GLU HG3 . . 4.310 4.103 4.049 4.162 . 0 0 "[ . 1]" 1
68 1 11 GLU HA 1 11 GLU HG2 . . 3.950 3.617 3.611 3.629 . 0 0 "[ . 1]" 1
69 1 11 GLU HA 1 11 GLU QG . . 3.260 2.519 2.468 2.588 . 0 0 "[ . 1]" 1
70 1 11 GLU HA 1 11 GLU HG3 . . 3.950 2.571 2.512 2.652 . 0 0 "[ . 1]" 1
71 1 11 GLU HA 1 12 ILE H . . 3.450 3.434 3.432 3.437 . 0 0 "[ . 1]" 1
72 1 11 GLU HB3 1 11 GLU QG . . 2.620 2.160 2.155 2.162 . 0 0 "[ . 1]" 1
73 1 11 GLU HB3 1 12 ILE H . . 4.420 3.641 3.630 3.664 . 0 0 "[ . 1]" 1
74 1 12 ILE H 1 12 ILE HB . . 3.050 2.428 2.418 2.445 . 0 0 "[ . 1]" 1
75 1 12 ILE H 1 12 ILE HG13 . . 5.130 4.339 4.330 4.357 . 0 0 "[ . 1]" 1
76 1 12 ILE HA 1 12 ILE HG13 . . 4.110 2.307 2.266 2.371 . 0 0 "[ . 1]" 1
77 1 12 ILE HA 1 13 GLY H . . 3.540 3.464 3.463 3.467 . 0 0 "[ . 1]" 1
78 1 12 ILE HA 1 15 TRP HB2 . . 4.230 2.444 2.421 2.462 . 0 0 "[ . 1]" 1
79 1 12 ILE HB 1 13 GLY H . . 4.260 4.047 4.037 4.061 . 0 0 "[ . 1]" 1
80 1 12 ILE HG13 1 13 GLY H . . 5.500 4.821 4.724 4.901 . 0 0 "[ . 1]" 1
81 1 12 ILE HG13 1 15 TRP H . . 5.390 4.132 3.984 4.263 . 0 0 "[ . 1]" 1
82 1 12 ILE HG13 1 15 TRP HB2 . . 5.500 2.671 2.564 2.785 . 0 0 "[ . 1]" 1
83 1 13 GLY H 1 13 GLY QA . . 2.700 2.191 2.190 2.192 . 0 0 "[ . 1]" 1
84 1 13 GLY QA 1 14 MET H . . 3.220 2.769 2.765 2.771 . 0 0 "[ . 1]" 1
85 1 14 MET H 1 14 MET QG . . 4.440 3.057 2.254 4.057 . 0 0 "[ . 1]" 1
86 1 14 MET HA 1 17 ALA MB . . 4.080 2.426 1.936 2.669 . 0 0 "[ . 1]" 1
87 1 14 MET QB 1 15 TRP H . . 5.500 2.973 2.959 3.002 . 0 0 "[ . 1]" 1
88 1 15 TRP H 1 15 TRP HB2 . . 2.910 2.371 2.342 2.413 . 0 0 "[ . 1]" 1
89 1 15 TRP H 1 15 TRP HB3 . . 4.020 2.709 2.663 2.743 . 0 0 "[ . 1]" 1
90 1 15 TRP H 1 17 ALA MB . . 5.400 4.636 4.253 4.855 . 0 0 "[ . 1]" 1
91 1 15 TRP HA 1 15 TRP HD1 . . 4.210 2.143 2.108 2.188 . 0 0 "[ . 1]" 1
92 1 15 TRP HA 1 16 TYR HA . . 4.860 4.782 4.683 4.814 . 0 0 "[ . 1]" 1
93 1 15 TRP HA 1 16 TYR QB . . 5.340 5.255 5.228 5.355 0.015 10 0 "[ . 1]" 1
94 1 15 TRP HB2 1 16 TYR H . . 4.080 3.552 3.524 3.582 . 0 0 "[ . 1]" 1
95 1 15 TRP HB2 1 16 TYR HA . . 5.500 5.535 5.520 5.574 0.074 8 0 "[ . 1]" 1
96 1 15 TRP HB3 1 16 TYR H . . 3.520 2.104 2.090 2.131 . 0 0 "[ . 1]" 1
97 1 15 TRP HB3 1 16 TYR HA . . 4.820 4.096 4.040 4.229 . 0 0 "[ . 1]" 1
98 1 15 TRP HB3 1 16 TYR QB . . 4.070 3.692 3.628 3.727 . 0 0 "[ . 1]" 1
99 1 16 TYR H 1 16 TYR HB2 . . 4.110 2.418 2.107 3.589 . 0 0 "[ . 1]" 1
100 1 16 TYR H 1 16 TYR HB3 . . 4.110 2.929 2.413 3.095 . 0 0 "[ . 1]" 1
101 1 16 TYR H 1 16 TYR QD . . 3.730 3.416 2.337 3.729 . 0 0 "[ . 1]" 1
102 1 16 TYR HA 1 16 TYR QD . . 3.560 2.774 2.402 3.706 0.146 8 0 "[ . 1]" 1
103 1 16 TYR HA 1 17 ALA HA . . 5.010 4.846 4.825 4.867 . 0 0 "[ . 1]" 1
104 1 16 TYR HA 1 17 ALA MB . . 5.310 5.015 4.965 5.036 . 0 0 "[ . 1]" 1
105 1 16 TYR HA 1 18 LYS QB . . 4.720 4.481 4.288 4.630 . 0 0 "[ . 1]" 1
106 1 16 TYR QB 1 17 ALA H . . 4.370 2.665 2.342 3.573 . 0 0 "[ . 1]" 1
107 1 16 TYR QB 1 18 LYS H . . 5.130 4.603 4.402 5.039 . 0 0 "[ . 1]" 1
108 1 16 TYR HB2 1 17 ALA H . . 5.250 3.519 3.276 4.104 . 0 0 "[ . 1]" 1
109 1 16 TYR HB3 1 17 ALA H . . 5.250 2.787 2.399 3.930 . 0 0 "[ . 1]" 1
110 1 16 TYR QD 1 17 ALA H . . 4.290 4.056 3.281 4.289 . 0 0 "[ . 1]" 1
111 1 16 TYR QD 1 17 ALA HA . . 5.140 4.145 3.253 4.523 . 0 0 "[ . 1]" 1
112 1 17 ALA H 1 17 ALA MB . . 3.020 2.165 2.027 2.233 . 0 0 "[ . 1]" 1
113 1 18 LYS H 1 18 LYS QG . . 4.800 3.788 2.451 4.048 . 0 0 "[ . 1]" 1
114 1 18 LYS HA 1 18 LYS QD . . 4.790 3.359 2.391 4.111 . 0 0 "[ . 1]" 1
115 1 18 LYS HA 1 18 LYS QG . . 3.990 2.363 2.019 2.722 . 0 0 "[ . 1]" 1
116 1 18 LYS HA 1 19 LYS H . . 3.130 2.484 2.161 2.966 . 0 0 "[ . 1]" 1
117 1 19 LYS HA 1 19 LYS QD . . 5.070 3.917 3.140 4.365 . 0 0 "[ . 1]" 1
118 1 19 LYS HA 1 19 LYS QG . . 3.870 2.486 2.142 3.343 . 0 0 "[ . 1]" 1
119 1 19 LYS HA 1 20 GLN H . . 2.890 2.312 2.183 2.514 . 0 0 "[ . 1]" 1
120 1 19 LYS QB 1 19 LYS QD . . 2.770 2.141 2.036 2.226 . 0 0 "[ . 1]" 1
121 1 19 LYS QB 1 20 GLN H . . 3.500 2.974 2.166 3.431 . 0 0 "[ . 1]" 1
122 1 19 LYS QG 1 20 GLN H . . 5.070 3.110 1.921 4.266 . 0 0 "[ . 1]" 1
stop_
save_
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