NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622906 |
5oga   |
34162 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5oga
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 98
_Distance_constraint_stats_list.Viol_count 240
_Distance_constraint_stats_list.Viol_total 1341.769
_Distance_constraint_stats_list.Viol_max 1.578
_Distance_constraint_stats_list.Viol_rms 0.3475
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1369
_Distance_constraint_stats_list.Viol_average_violations_only 0.5591
_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 THM 0.217 0.087 9 0 "[ . 1]"
1 2 DNR 2.589 0.149 7 0 "[ . 1]"
1 3 DG 34.106 1.455 1 10 [+*****-***]
1 4 DT 41.887 1.455 1 10 [+-********]
1 6 DC 1.659 0.120 5 0 "[ . 1]"
1 7 DNR 1.266 0.112 8 0 "[ . 1]"
1 8 DG 21.062 1.312 4 10 [**-+******]
1 9 DT 27.179 1.390 4 10 [***+******]
1 13 DT 5.280 0.688 9 5 "[* ** -+1]"
1 14 DC 1.317 0.132 10 0 "[ . 1]"
1 15 DG 20.685 1.369 6 10 [***-*+****]
1 16 DT 27.708 1.390 4 10 [**-+******]
1 18 DC 0.595 0.132 10 0 "[ . 1]"
1 19 DC 0.107 0.054 4 0 "[ . 1]"
1 20 DG 35.148 1.578 4 10 [***+*****-]
1 21 DT 47.482 1.578 4 10 [***+***-**]
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 THM H1' 1 1 THM H6 . . 4.000 3.747 3.728 3.778 . 0 0 "[ . 1]" 1
2 1 1 THM H1' 1 7 DNR H1' . . 4.000 3.957 3.787 4.087 0.087 9 0 "[ . 1]" 1
3 1 1 THM H3' 1 1 THM H6 . . 4.000 2.277 2.106 2.564 . 0 0 "[ . 1]" 1
4 1 2 DNR H1' 1 2 DNR H6 . . 5.000 3.786 3.763 3.819 . 0 0 "[ . 1]" 1
5 1 2 DNR H1' 1 3 DG H8 . . 5.500 5.365 5.048 5.482 . 0 0 "[ . 1]" 1
6 1 2 DNR H1' 1 6 DC H1' . . 4.000 4.009 3.882 4.097 0.097 6 0 "[ . 1]" 1
7 1 2 DNR H1' 1 7 DNR H1' . . 4.000 3.411 3.064 3.818 . 0 0 "[ . 1]" 1
8 1 2 DNR H2' 1 2 DNR H6 . . 3.000 2.283 2.153 2.374 . 0 0 "[ . 1]" 1
9 1 2 DNR H2' 1 3 DG H8 . . 3.900 3.258 3.092 3.474 . 0 0 "[ . 1]" 1
10 1 2 DNR H41 1 14 DC H5 . . 4.000 3.696 3.579 3.855 . 0 0 "[ . 1]" 1
11 1 2 DNR H41 1 19 DC H41 . . 5.000 4.758 4.574 4.843 . 0 0 "[ . 1]" 1
12 1 2 DNR H42 1 3 DG H1 . . 5.000 2.545 2.442 2.691 . 0 0 "[ . 1]" 1
13 1 2 DNR H42 1 13 DT H1' . . 3.000 2.741 2.596 2.929 . 0 0 "[ . 1]" 1
14 1 2 DNR H5 1 13 DT H3 . . 3.500 3.240 3.075 3.418 . 0 0 "[ . 1]" 1
15 1 2 DNR H5 1 14 DC H5 . . 4.000 4.059 4.007 4.092 0.092 7 0 "[ . 1]" 1
16 1 2 DNR H6 1 3 DG H8 . . 5.000 5.118 5.072 5.149 0.149 7 0 "[ . 1]" 1
17 1 2 DNR H6 1 13 DT H3 . . 5.000 4.635 4.413 4.814 . 0 0 "[ . 1]" 1
18 1 2 DNR H6 1 14 DC N3 . . 6.500 6.147 5.986 6.275 . 0 0 "[ . 1]" 1
19 1 2 DNR N3 1 3 DG H1 . . 6.500 4.250 4.106 4.370 . 0 0 "[ . 1]" 1
20 1 2 DNR N3 1 3 DG H21 . . 6.500 4.058 3.964 4.268 . 0 0 "[ . 1]" 1
21 1 2 DNR N3 1 7 DNR H6 . . 6.500 6.527 6.421 6.612 0.112 8 0 "[ . 1]" 1
22 1 3 DG H1 1 4 DT C7 . . 5.500 6.864 6.784 6.955 1.455 1 10 [+**-******] 1
23 1 3 DG H1 1 13 DT H3 . . 4.500 2.606 2.503 2.732 . 0 0 "[ . 1]" 1
24 1 3 DG H1 1 20 DG H1' . . 6.000 4.878 4.590 5.232 . 0 0 "[ . 1]" 1
25 1 3 DG H1 1 21 DT C7 . . 4.000 4.647 4.576 4.713 0.713 1 10 [+*****-***] 1
26 1 3 DG H1' 1 3 DG H8 . . 3.900 3.750 3.703 3.801 . 0 0 "[ . 1]" 1
27 1 3 DG H1' 1 4 DT C7 . . 3.000 2.726 2.642 2.824 . 0 0 "[ . 1]" 1
28 1 3 DG H2' 1 3 DG H8 . . 3.200 2.091 2.050 2.146 . 0 0 "[ . 1]" 1
29 1 3 DG H22 1 4 DT C7 . . 5.000 4.526 4.450 4.594 . 0 0 "[ . 1]" 1
30 1 3 DG H8 1 4 DT C7 . . 5.000 6.282 6.134 6.384 1.384 10 10 [******-**+] 1
31 1 4 DT C7 1 20 DG H1 . . 4.000 4.704 4.596 4.875 0.875 4 10 [***+*****-] 1
32 1 4 DT C7 1 20 DG H21 . . 5.000 4.134 3.804 4.343 . 0 0 "[ . 1]" 1
33 1 4 DT C7 1 21 DT C7 . . 3.000 3.838 3.564 4.142 1.142 10 10 [*-*******+] 1
34 1 4 DT H1' 1 4 DT H6 . . 4.000 3.682 3.662 3.710 . 0 0 "[ . 1]" 1
35 1 4 DT H2' 1 4 DT H6 . . 4.000 2.679 2.594 2.738 . 0 0 "[ . 1]" 1
36 1 6 DC H1' 1 6 DC H6 . . 3.900 3.744 3.721 3.758 . 0 0 "[ . 1]" 1
37 1 6 DC H1' 1 7 DNR H5 . . 4.500 4.534 4.384 4.591 0.091 9 0 "[ . 1]" 1
38 1 6 DC H1' 1 19 DC H41 . . 5.000 4.034 3.662 4.296 . 0 0 "[ . 1]" 1
39 1 6 DC H2' 1 6 DC H5 . . 4.500 4.374 4.070 4.532 0.032 8 0 "[ . 1]" 1
40 1 6 DC H2' 1 6 DC H6 . . 4.500 2.529 2.263 2.703 . 0 0 "[ . 1]" 1
41 1 6 DC H2' 1 7 DNR H6 . . 5.000 3.181 2.405 4.538 . 0 0 "[ . 1]" 1
42 1 6 DC H41 1 20 DG H1 . . 4.000 2.559 2.523 2.605 . 0 0 "[ . 1]" 1
43 1 6 DC H42 1 20 DG H1 . . 4.000 4.075 4.038 4.120 0.120 5 0 "[ . 1]" 1
44 1 7 DNR H1' 1 7 DNR H6 . . 5.000 3.727 3.708 3.749 . 0 0 "[ . 1]" 1
45 1 7 DNR H2' 1 7 DNR H6 . . 4.000 2.497 2.329 2.648 . 0 0 "[ . 1]" 1
46 1 7 DNR H2' 1 8 DG H8 . . 5.000 3.012 2.844 3.234 . 0 0 "[ . 1]" 1
47 1 7 DNR H41 1 8 DG H1 . . 5.500 3.481 3.399 3.550 . 0 0 "[ . 1]" 1
48 1 7 DNR H5 1 8 DG H1 . . 4.000 3.900 3.646 4.025 0.025 1 0 "[ . 1]" 1
49 1 7 DNR H5 1 19 DC H5 . . 5.000 4.921 4.740 5.054 0.054 4 0 "[ . 1]" 1
50 1 8 DG H1 1 14 DC N3 . . 6.000 5.894 5.814 6.003 0.003 8 0 "[ . 1]" 1
51 1 8 DG H1 1 16 DT C7 . . 4.000 4.631 4.436 4.786 0.786 5 8 "[**-*+ ***1]" 1
52 1 8 DG H1' 1 8 DG H8 . . 4.000 3.823 3.800 3.845 . 0 0 "[ . 1]" 1
53 1 8 DG H1' 1 9 DT C7 . . 3.000 2.985 2.895 3.129 0.129 9 0 "[ . 1]" 1
54 1 8 DG H1' 1 15 DG H21 . . 5.000 3.286 3.128 3.493 . 0 0 "[ . 1]" 1
55 1 8 DG H2' 1 8 DG H8 . . 3.500 2.159 2.113 2.197 . 0 0 "[ . 1]" 1
56 1 8 DG H21 1 15 DG H1' . . 3.000 3.131 3.095 3.164 0.164 6 0 "[ . 1]" 1
57 1 8 DG H21 1 15 DG H22 . . 5.000 4.001 3.950 4.072 . 0 0 "[ . 1]" 1
58 1 8 DG H21 1 16 DT C7 . . 4.000 4.117 3.876 4.321 0.321 9 0 "[ . 1]" 1
59 1 8 DG H8 1 9 DT C7 . . 5.500 6.686 6.534 6.812 1.312 4 10 [***+*-****] 1
60 1 9 DT C7 1 15 DG H1 . . 4.000 4.710 4.553 4.889 0.889 6 10 [***-*+****] 1
61 1 9 DT C7 1 16 DT C7 . . 3.000 3.796 3.608 4.390 1.390 4 10 [**-+******] 1
62 1 9 DT H1' 1 9 DT H6 . . 4.000 3.688 3.663 3.727 . 0 0 "[ . 1]" 1
63 1 9 DT H2' 1 9 DT H6 . . 4.000 2.680 2.566 2.792 . 0 0 "[ . 1]" 1
64 1 13 DT C7 1 21 DT H1' . . 4.000 4.528 4.408 4.688 0.688 9 5 "[* ** -+1]" 1
65 1 13 DT H2' 1 13 DT H6 . . 4.000 2.724 2.630 2.816 . 0 0 "[ . 1]" 1
66 1 13 DT H3 1 21 DT H1' . . 5.000 3.007 2.756 3.348 . 0 0 "[ . 1]" 1
67 1 14 DC H1' 1 15 DG H8 . . 5.500 5.455 5.236 5.536 0.036 9 0 "[ . 1]" 1
68 1 14 DC H1' 1 18 DC H1' . . 4.000 4.028 3.844 4.132 0.132 10 0 "[ . 1]" 1
69 1 14 DC H1' 1 19 DC H1' . . 4.000 3.562 3.131 3.980 . 0 0 "[ . 1]" 1
70 1 14 DC H2' 1 14 DC H6 . . 4.000 2.525 2.408 2.619 . 0 0 "[ . 1]" 1
71 1 14 DC H2' 1 15 DG H8 . . 5.000 3.424 3.120 3.627 . 0 0 "[ . 1]" 1
72 1 14 DC N3 1 15 DG H21 . . 6.000 3.816 3.672 3.966 . 0 0 "[ . 1]" 1
73 1 14 DC N3 1 15 DG H22 . . 6.000 3.873 3.734 3.972 . 0 0 "[ . 1]" 1
74 1 15 DG H1' 1 15 DG H8 . . 4.000 3.803 3.789 3.814 . 0 0 "[ . 1]" 1
75 1 15 DG H1' 1 16 DT C7 . . 3.000 3.058 2.875 3.189 0.189 3 0 "[ . 1]" 1
76 1 15 DG H2' 1 15 DG H8 . . 3.000 2.083 2.052 2.108 . 0 0 "[ . 1]" 1
77 1 15 DG H8 1 16 DT C7 . . 5.500 6.634 6.350 6.869 1.369 6 10 [*****+**-*] 1
78 1 16 DT H1' 1 16 DT H6 . . 4.000 3.693 3.681 3.708 . 0 0 "[ . 1]" 1
79 1 16 DT H2' 1 16 DT H6 . . 4.000 2.670 2.615 2.718 . 0 0 "[ . 1]" 1
80 1 18 DC H1' 1 18 DC H6 . . 4.000 3.736 3.715 3.764 . 0 0 "[ . 1]" 1
81 1 18 DC H2' 1 18 DC H6 . . 4.500 2.130 2.023 2.365 . 0 0 "[ . 1]" 1
82 1 19 DC H1' 1 19 DC H6 . . 5.000 3.743 3.709 3.756 . 0 0 "[ . 1]" 1
83 1 19 DC H2' 1 19 DC H5 . . 5.000 4.465 4.414 4.514 . 0 0 "[ . 1]" 1
84 1 19 DC H2' 1 19 DC H6 . . 4.000 2.246 2.140 2.511 . 0 0 "[ . 1]" 1
85 1 19 DC H2' 1 20 DG H8 . . 5.000 3.389 3.183 3.613 . 0 0 "[ . 1]" 1
86 1 19 DC H41 1 20 DG H21 . . 5.000 2.928 2.760 3.507 . 0 0 "[ . 1]" 1
87 1 19 DC H41 1 20 DG H22 . . 5.000 3.685 3.529 4.165 . 0 0 "[ . 1]" 1
88 1 19 DC H42 1 20 DG H1 . . 5.000 2.788 2.453 3.504 . 0 0 "[ . 1]" 1
89 1 19 DC H5 1 20 DG H1 . . 4.000 3.217 3.051 3.395 . 0 0 "[ . 1]" 1
90 1 19 DC H6 1 20 DG H8 . . 5.500 5.167 4.765 5.433 . 0 0 "[ . 1]" 1
91 1 19 DC N3 1 20 DG H21 . . 6.000 4.008 3.903 4.079 . 0 0 "[ . 1]" 1
92 1 19 DC N3 1 20 DG H22 . . 6.000 4.005 3.848 4.118 . 0 0 "[ . 1]" 1
93 1 20 DG H1 1 21 DT C7 . . 5.500 6.971 6.702 7.078 1.578 4 10 [***+*****-] 1
94 1 20 DG H1' 1 20 DG H8 . . 4.000 3.814 3.736 3.859 . 0 0 "[ . 1]" 1
95 1 20 DG H1' 1 21 DT C7 . . 3.000 2.820 2.613 3.021 0.021 3 0 "[ . 1]" 1
96 1 20 DG H2' 1 20 DG H8 . . 3.500 2.147 2.099 2.277 . 0 0 "[ . 1]" 1
97 1 20 DG H8 1 21 DT C7 . . 5.000 6.261 6.125 6.362 1.362 1 10 [+*******-*] 1
98 1 21 DT H1' 1 21 DT H6 . . 4.000 3.712 3.684 3.737 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 3:07:56 PM GMT (wattos1)