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 |
|
|
560384 |
2lsa   |
18420 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lsa
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 103
_Distance_constraint_stats_list.Viol_count 131
_Distance_constraint_stats_list.Viol_total 124.520
_Distance_constraint_stats_list.Viol_max 0.906
_Distance_constraint_stats_list.Viol_rms 0.0526
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0121
_Distance_constraint_stats_list.Viol_average_violations_only 0.0951
_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 GLY 2.630 0.906 6 3 "[-* .+ 1]"
1 2 ILE 0.196 0.076 7 0 "[ . 1]"
1 3 GLY 0.016 0.016 6 0 "[ . 1]"
1 4 LYS 4.256 0.906 6 3 "[-* .+ 1]"
1 5 PHE 0.072 0.048 9 0 "[ . 1]"
1 6 LEU 2.066 0.172 4 0 "[ . 1]"
1 7 HIS 0.093 0.047 1 0 "[ . 1]"
1 8 SER 1.409 0.227 7 0 "[ . 1]"
1 9 ALA 0.033 0.033 3 0 "[ . 1]"
1 10 LYS 2.339 0.227 7 0 "[ . 1]"
1 11 LYS 0.168 0.105 5 0 "[ . 1]"
1 12 PHE 2.496 0.471 7 0 "[ . 1]"
1 13 GLY 3.759 0.471 7 0 "[ . 1]"
1 14 LYS 1.256 0.203 4 0 "[ . 1]"
1 15 ALA 0.198 0.074 10 0 "[ . 1]"
1 16 PHE 0.002 0.002 3 0 "[ . 1]"
1 17 VAL 1.495 0.116 3 0 "[ . 1]"
1 18 GLY 0.775 0.116 3 0 "[ . 1]"
1 19 GLU 0.420 0.100 3 0 "[ . 1]"
1 20 ILE 0.055 0.037 1 0 "[ . 1]"
1 21 MET 0.024 0.024 2 0 "[ . 1]"
1 22 ASN 0.023 0.023 6 0 "[ . 1]"
1 23 SER 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 1 GLY H1 1 1 GLY HA2 2.710 . 3.628 2.577 2.393 2.972 . 0 0 "[ . 1]" 1
2 1 1 GLY HA2 1 4 LYS H 3.427 . 4.895 4.959 3.655 5.801 0.906 6 3 "[-* .+ 1]" 1
3 1 2 ILE H 1 2 ILE HA 2.888 . 3.930 2.671 2.263 2.951 . 0 0 "[ . 1]" 1
4 1 2 ILE H 1 5 PHE H 2.976 . 4.083 3.741 3.167 4.131 0.048 9 0 "[ . 1]" 1
5 1 2 ILE HA 1 4 LYS H 3.608 . 5.235 4.720 3.847 5.311 0.076 7 0 "[ . 1]" 1
6 1 2 ILE HA 1 5 PHE H 3.864 . 5.730 4.594 3.444 5.655 . 0 0 "[ . 1]" 1
7 1 3 GLY H 1 3 GLY HA2 2.521 . 3.316 2.657 2.304 2.949 . 0 0 "[ . 1]" 1
8 1 3 GLY H 1 4 LYS H 2.948 . 4.034 3.033 1.846 3.920 0.016 6 0 "[ . 1]" 1
9 1 3 GLY HA2 1 4 LYS H 3.011 . 4.145 3.470 3.235 3.567 . 0 0 "[ . 1]" 1
10 1 4 LYS H 1 4 LYS HA 2.763 . 3.717 2.922 2.882 2.943 . 0 0 "[ . 1]" 1
11 1 4 LYS H 1 6 LEU H 2.645 . 3.519 3.563 3.473 3.686 0.167 2 0 "[ . 1]" 1
12 1 4 LYS HA 1 5 PHE H 3.233 . 4.539 3.387 3.248 3.536 . 0 0 "[ . 1]" 1
13 1 4 LYS HA 1 6 LEU H 2.418 . 3.149 3.246 3.167 3.321 0.172 4 0 "[ . 1]" 1
14 1 4 LYS HA 1 7 HIS H 3.705 . 5.421 3.530 2.841 4.149 . 0 0 "[ . 1]" 1
15 1 5 PHE H 1 5 PHE HA 2.856 . 3.876 2.865 2.830 2.908 . 0 0 "[ . 1]" 1
16 1 5 PHE H 1 6 LEU H 2.720 . 3.645 2.472 2.327 2.716 . 0 0 "[ . 1]" 1
17 1 5 PHE HA 1 6 LEU H 3.254 . 4.577 3.301 3.039 3.409 . 0 0 "[ . 1]" 1
18 1 5 PHE HA 1 8 SER H 3.216 . 4.509 3.900 3.346 4.514 0.005 6 0 "[ . 1]" 1
19 1 6 LEU H 1 6 LEU HA 2.845 . 3.857 2.896 2.850 2.953 . 0 0 "[ . 1]" 1
20 1 6 LEU H 1 7 HIS H 2.436 . 3.178 2.336 1.784 2.519 . 0 0 "[ . 1]" 1
21 1 6 LEU HA 1 10 LYS H 2.916 . 3.979 4.030 3.917 4.120 0.141 7 0 "[ . 1]" 1
22 1 7 HIS H 1 7 HIS HA 2.878 . 3.913 2.836 2.794 2.902 . 0 0 "[ . 1]" 1
23 1 7 HIS H 1 8 SER H 3.307 . 4.674 2.679 2.390 2.935 . 0 0 "[ . 1]" 1
24 1 7 HIS HA 1 8 SER H 3.266 . 4.600 3.549 3.439 3.582 . 0 0 "[ . 1]" 1
25 1 7 HIS HA 1 10 LYS H 3.226 . 4.527 4.135 3.408 4.574 0.047 1 0 "[ . 1]" 1
26 1 8 SER H 1 8 SER HA 2.726 . 3.655 2.896 2.876 2.927 . 0 0 "[ . 1]" 1
27 1 8 SER H 1 8 SER QB 2.653 . 3.533 2.630 2.405 2.892 . 0 0 "[ . 1]" 1
28 1 8 SER H 1 9 ALA H 2.681 . 3.580 2.270 1.941 2.399 . 0 0 "[ . 1]" 1
29 1 8 SER HA 1 9 ALA H 3.043 . 4.200 3.446 3.336 3.513 . 0 0 "[ . 1]" 1
30 1 8 SER HA 1 10 LYS H 2.495 . 3.273 3.413 3.359 3.500 0.227 7 0 "[ . 1]" 1
31 1 8 SER HA 1 11 LYS H 3.122 . 4.341 2.754 2.405 2.956 . 0 0 "[ . 1]" 1
32 1 8 SER HA 1 12 PHE H 3.183 . 4.449 3.644 2.995 4.251 . 0 0 "[ . 1]" 1
33 1 8 SER QB 1 11 LYS H 3.079 . 4.264 4.096 4.057 4.155 . 0 0 "[ . 1]" 1
34 1 9 ALA H 1 9 ALA HA 2.490 . 3.265 2.814 2.772 2.843 . 0 0 "[ . 1]" 1
35 1 9 ALA H 1 10 LYS H 2.734 . 3.669 2.585 2.468 2.680 . 0 0 "[ . 1]" 1
36 1 9 ALA H 1 11 LYS H 3.998 . 5.996 3.923 3.806 4.083 . 0 0 "[ . 1]" 1
37 1 9 ALA HA 1 10 LYS H 2.971 . 4.074 3.411 3.360 3.471 . 0 0 "[ . 1]" 1
38 1 9 ALA HA 1 12 PHE H 3.189 . 4.460 4.154 3.801 4.493 0.033 3 0 "[ . 1]" 1
39 1 10 LYS H 1 10 LYS HA 2.605 . 3.453 2.938 2.919 2.946 . 0 0 "[ . 1]" 1
40 1 10 LYS H 1 11 LYS H 2.649 . 3.526 2.233 1.989 2.519 . 0 0 "[ . 1]" 1
41 1 10 LYS HA 1 11 LYS H 2.991 . 4.109 3.211 2.833 3.515 . 0 0 "[ . 1]" 1
42 1 10 LYS HA 1 13 GLY H 3.124 . 4.344 4.135 3.774 4.406 0.062 2 0 "[ . 1]" 1
43 1 10 LYS HA 1 14 LYS H 2.463 . 3.221 3.098 2.366 3.257 0.036 1 0 "[ . 1]" 1
44 1 11 LYS H 1 11 LYS HA 2.601 . 3.447 2.922 2.861 2.947 . 0 0 "[ . 1]" 1
45 1 11 LYS H 1 12 PHE H 2.766 . 3.722 2.284 1.832 2.664 . 0 0 "[ . 1]" 1
46 1 11 LYS H 1 13 GLY H 2.601 . 3.447 3.240 2.738 3.552 0.105 5 0 "[ . 1]" 1
47 1 11 LYS HA 1 12 PHE H 2.760 . 3.712 3.481 2.949 3.568 . 0 0 "[ . 1]" 1
48 1 12 PHE H 1 12 PHE HA 2.641 . 3.513 2.929 2.857 2.951 . 0 0 "[ . 1]" 1
49 1 12 PHE H 1 13 GLY H 2.617 . 3.473 2.043 1.740 2.373 0.021 2 0 "[ . 1]" 1
50 1 12 PHE H 1 13 GLY HA2 3.224 . 4.523 4.699 4.432 4.994 0.471 7 0 "[ . 1]" 1
51 1 12 PHE H 1 14 LYS H 2.669 . 3.560 3.523 3.247 3.763 0.203 4 0 "[ . 1]" 1
52 1 12 PHE HA 1 13 GLY H 2.968 . 4.069 3.438 2.982 3.556 . 0 0 "[ . 1]" 1
53 1 12 PHE HA 1 15 ALA H 3.565 . 5.154 4.373 3.113 5.228 0.074 10 0 "[ . 1]" 1
54 1 13 GLY H 1 13 GLY HA2 2.170 . 2.759 2.871 2.802 2.948 0.189 10 0 "[ . 1]" 1
55 1 13 GLY H 1 14 LYS H 2.719 . 3.643 2.567 2.080 2.872 . 0 0 "[ . 1]" 1
56 1 13 GLY H 1 15 ALA H 4.073 . 6.147 4.343 2.865 4.856 . 0 0 "[ . 1]" 1
57 1 13 GLY HA2 1 14 LYS H 2.569 . 3.394 3.338 3.127 3.542 0.148 4 0 "[ . 1]" 1
58 1 13 GLY HA2 1 16 PHE H 3.108 . 4.315 3.318 2.703 3.621 . 0 0 "[ . 1]" 1
59 1 14 LYS H 1 14 LYS HA 2.378 . 3.085 2.810 2.776 2.869 . 0 0 "[ . 1]" 1
60 1 14 LYS H 1 15 ALA H 2.676 . 3.571 2.636 2.446 2.739 . 0 0 "[ . 1]" 1
61 1 14 LYS H 1 17 VAL H 3.342 . 4.738 4.762 4.701 4.816 0.078 5 0 "[ . 1]" 1
62 1 14 LYS HA 1 15 ALA H 3.028 . 4.174 3.491 3.416 3.534 . 0 0 "[ . 1]" 1
63 1 14 LYS HA 1 16 PHE H 3.344 . 4.742 4.001 3.596 4.539 . 0 0 "[ . 1]" 1
64 1 14 LYS HA 1 17 VAL H 3.349 . 4.751 3.724 3.304 4.394 . 0 0 "[ . 1]" 1
65 1 14 LYS HA 1 18 GLY H 3.961 . 5.922 3.885 3.288 4.735 . 0 0 "[ . 1]" 1
66 1 15 ALA H 1 15 ALA HA 2.540 . 3.346 2.884 2.851 2.930 . 0 0 "[ . 1]" 1
67 1 15 ALA H 1 16 PHE H 2.734 . 3.669 2.469 2.250 2.710 . 0 0 "[ . 1]" 1
68 1 15 ALA H 1 17 VAL H 3.151 . 4.392 4.231 3.901 4.444 0.052 6 0 "[ . 1]" 1
69 1 15 ALA HA 1 16 PHE H 3.150 . 4.390 3.359 2.970 3.547 . 0 0 "[ . 1]" 1
70 1 15 ALA HA 1 17 VAL H 4.329 . 6.672 4.813 4.231 5.092 . 0 0 "[ . 1]" 1
71 1 15 ALA HA 1 18 GLY H 3.293 . 4.648 3.972 3.541 4.665 0.017 6 0 "[ . 1]" 1
72 1 16 PHE H 1 16 PHE HA 2.675 . 3.569 2.896 2.827 2.945 . 0 0 "[ . 1]" 1
73 1 16 PHE H 1 18 GLY H 2.979 . 4.089 3.466 2.911 4.091 0.002 3 0 "[ . 1]" 1
74 1 16 PHE HA 1 17 VAL H 2.963 . 4.061 3.562 3.513 3.576 . 0 0 "[ . 1]" 1
75 1 16 PHE HA 1 19 GLU H 3.170 . 4.426 3.747 3.137 4.095 . 0 0 "[ . 1]" 1
76 1 16 PHE HA 1 20 ILE H 3.445 . 4.929 4.042 3.106 4.753 . 0 0 "[ . 1]" 1
77 1 17 VAL H 1 17 VAL HA 2.701 . 3.613 2.857 2.844 2.868 . 0 0 "[ . 1]" 1
78 1 17 VAL H 1 18 GLY H 2.670 . 3.561 2.462 2.407 2.508 . 0 0 "[ . 1]" 1
79 1 17 VAL H 1 18 GLY HA3 3.309 . 4.677 4.748 4.712 4.793 0.116 3 0 "[ . 1]" 1
80 1 17 VAL H 1 19 GLU H 3.319 . 4.696 3.959 3.607 4.216 . 0 0 "[ . 1]" 1
81 1 17 VAL HA 1 18 GLY H 3.059 . 4.228 3.448 3.343 3.496 . 0 0 "[ . 1]" 1
82 1 17 VAL HA 1 19 GLU H 2.629 . 3.493 3.516 3.372 3.593 0.100 3 0 "[ . 1]" 1
83 1 17 VAL HA 1 20 ILE H 3.098 . 4.297 3.426 2.904 4.301 0.004 1 0 "[ . 1]" 1
84 1 17 VAL HA 1 21 MET H 3.631 . 5.279 3.856 2.485 5.148 . 0 0 "[ . 1]" 1
85 1 18 GLY H 1 18 GLY HA3 2.257 . 2.894 2.302 2.281 2.351 . 0 0 "[ . 1]" 1
86 1 18 GLY H 1 19 GLU H 2.641 . 3.513 2.582 2.446 2.741 . 0 0 "[ . 1]" 1
87 1 18 GLY H 1 20 ILE H 3.241 . 4.554 4.345 4.056 4.591 0.037 1 0 "[ . 1]" 1
88 1 18 GLY HA3 1 19 GLU H 2.718 . 3.642 3.215 3.072 3.372 . 0 0 "[ . 1]" 1
89 1 19 GLU H 1 19 GLU HA 2.662 . 3.548 2.938 2.919 2.946 . 0 0 "[ . 1]" 1
90 1 19 GLU H 1 21 MET H 3.107 . 4.313 3.472 2.875 4.337 0.024 2 0 "[ . 1]" 1
91 1 19 GLU HA 1 20 ILE H 2.983 . 4.095 3.546 3.501 3.574 . 0 0 "[ . 1]" 1
92 1 19 GLU HA 1 22 ASN H 3.159 . 4.406 3.926 3.388 4.429 0.023 6 0 "[ . 1]" 1
93 1 20 ILE H 1 20 ILE HA 2.699 . 3.610 2.836 2.793 2.882 . 0 0 "[ . 1]" 1
94 1 20 ILE H 1 21 MET H 2.670 . 3.561 2.693 2.450 3.391 . 0 0 "[ . 1]" 1
95 1 20 ILE H 1 22 ASN H 3.597 . 5.214 4.293 3.795 5.199 . 0 0 "[ . 1]" 1
96 1 20 ILE HA 1 21 MET H 2.924 . 3.993 3.400 2.629 3.563 . 0 0 "[ . 1]" 1
97 1 20 ILE HA 1 23 SER H 3.533 . 5.093 3.810 2.942 4.944 . 0 0 "[ . 1]" 1
98 1 21 MET H 1 21 MET HA 2.686 . 3.588 2.887 2.820 2.942 . 0 0 "[ . 1]" 1
99 1 21 MET H 1 22 ASN H 2.825 . 3.823 2.578 2.163 3.029 . 0 0 "[ . 1]" 1
100 1 21 MET HA 1 22 ASN H 2.906 . 3.962 3.288 2.744 3.570 . 0 0 "[ . 1]" 1
101 1 22 ASN H 1 22 ASN HA 2.518 . 3.311 2.920 2.858 2.947 . 0 0 "[ . 1]" 1
102 1 22 ASN HA 1 23 SER H 2.989 . 4.106 3.237 2.345 3.564 . 0 0 "[ . 1]" 1
103 1 23 SER H 1 23 SER HB2 3.228 . 4.530 2.639 2.420 2.954 . 0 0 "[ . 1]" 1
stop_
save_
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