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 |
|
|
557163 |
2m1o   |
18872 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m1o
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 94
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 251.727
_Distance_constraint_stats_list.Viol_max 0.779
_Distance_constraint_stats_list.Viol_rms 0.1115
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0268
_Distance_constraint_stats_list.Viol_average_violations_only 0.2828
_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 G 9.393 0.779 4 10 [***+****-*]
1 2 G 7.712 0.779 4 10 [***+****-*]
1 3 G 0.000 0.000 . 0 "[ . 1]"
1 4 U 5.133 0.529 4 9 "[***+*-** *]"
1 5 G 5.133 0.529 4 9 "[***+*-** *]"
1 6 U 1.409 0.194 8 0 "[ . 1]"
1 7 A 0.496 0.118 3 0 "[ . 1]"
2 1 A 4.935 0.597 3 5 "[ *+ ** -1]"
2 2 G 4.472 0.532 5 4 "[ * +* -1]"
2 3 C 0.000 0.000 . 0 "[ . 1]"
2 4 A 0.175 0.058 6 0 "[ . 1]"
2 5 C 0.175 0.058 6 0 "[ . 1]"
2 6 C 1.891 0.197 7 0 "[ . 1]"
2 7 C 3.662 0.197 7 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 G H1' 1 1 G H8 4.110 2.877 5.343 3.792 3.781 3.798 . 0 0 "[ . 1]" 1
2 1 1 G H1' 1 2 G H8 4.593 3.215 5.971 4.847 4.819 4.885 . 0 0 "[ . 1]" 1
3 1 1 G H2' 1 2 G H3' 3.638 2.546 4.730 4.433 4.385 4.486 . 0 0 "[ . 1]" 1
4 1 1 G H2' 1 2 G H8 4.209 2.946 5.472 2.175 2.167 2.182 0.779 4 10 [***+****-*] 1
5 1 1 G H3' 1 1 G H8 3.870 2.709 5.031 3.162 3.077 3.273 . 0 0 "[ . 1]" 1
6 1 1 G H5' 1 1 G H8 3.547 2.483 4.611 3.894 3.700 4.320 . 0 0 "[ . 1]" 1
7 1 1 G H5'' 1 1 G H8 3.170 2.219 4.121 3.848 2.641 4.376 0.255 8 0 "[ . 1]" 1
8 1 2 G H1' 1 2 G H2' 3.940 2.758 5.122 2.788 2.782 2.792 . 0 0 "[ . 1]" 1
9 1 2 G H1' 1 2 G H8 4.473 3.131 5.815 3.786 3.784 3.789 . 0 0 "[ . 1]" 1
10 1 2 G H1' 1 3 G H8 4.854 3.398 6.310 4.725 4.713 4.754 . 0 0 "[ . 1]" 1
11 1 2 G H3' 1 2 G H8 3.512 2.458 4.566 3.095 3.035 3.131 . 0 0 "[ . 1]" 1
12 1 3 G H1' 1 3 G H2' 2.976 2.083 3.869 2.814 2.811 2.818 . 0 0 "[ . 1]" 1
13 1 3 G H1' 1 3 G H8 4.131 2.892 5.370 3.795 3.792 3.798 . 0 0 "[ . 1]" 1
14 1 3 G H1' 1 4 U H6 4.777 3.344 6.210 4.819 4.774 4.832 . 0 0 "[ . 1]" 1
15 1 3 G H2' 1 3 G H8 3.335 2.335 5.335 3.776 3.765 3.785 . 0 0 "[ . 1]" 1
16 1 3 G H2' 1 4 U H6 2.961 2.073 3.849 2.140 2.088 2.155 . 0 0 "[ . 1]" 1
17 1 3 G H8 1 4 U H5 5.063 3.544 6.582 4.382 4.314 4.439 . 0 0 "[ . 1]" 1
18 1 4 U H1' 1 4 U H2' 3.893 2.725 5.061 2.804 2.795 2.808 . 0 0 "[ . 1]" 1
19 1 4 U H1' 1 4 U H6 4.349 3.044 5.654 3.600 3.599 3.601 . 0 0 "[ . 1]" 1
20 1 4 U H1' 1 5 G H8 4.530 3.171 5.889 4.760 4.736 4.813 . 0 0 "[ . 1]" 1
21 1 4 U H2' 1 5 G H8 3.824 2.677 4.971 2.164 2.148 2.197 0.529 4 9 "[***+*-** *]" 1
22 1 4 U H5 1 4 U H6 3.198 2.239 4.157 2.426 2.425 2.427 . 0 0 "[ . 1]" 1
23 1 5 G H1' 1 5 G H2' 3.259 2.281 4.237 2.828 2.821 2.846 . 0 0 "[ . 1]" 1
24 1 5 G H1' 1 5 G H3' 3.573 2.501 4.645 3.878 3.865 3.907 . 0 0 "[ . 1]" 1
25 1 5 G H1' 1 5 G H8 4.132 2.892 5.372 3.792 3.789 3.794 . 0 0 "[ . 1]" 1
26 1 5 G H1' 1 6 U H6 4.908 3.436 6.380 5.336 5.093 5.946 . 0 0 "[ . 1]" 1
27 1 5 G H1' 2 4 A H2 3.571 2.500 4.642 4.498 4.417 4.586 . 0 0 "[ . 1]" 1
28 1 5 G H2' 1 5 G H8 3.577 2.504 5.577 3.759 3.725 3.776 . 0 0 "[ . 1]" 1
29 1 5 G H2' 1 6 U H6 3.186 2.230 4.142 2.528 2.282 3.150 . 0 0 "[ . 1]" 1
30 1 5 G H3' 1 5 G H8 3.106 2.174 4.038 3.272 3.215 3.394 . 0 0 "[ . 1]" 1
31 1 5 G H8 1 6 U H5 4.326 3.028 5.624 3.791 3.289 5.150 . 0 0 "[ . 1]" 1
32 1 6 U H1' 1 6 U H2' 2.840 . 3.692 2.950 2.817 3.001 . 0 0 "[ . 1]" 1
33 1 6 U H1' 1 6 U H6 3.835 2.685 4.985 3.727 3.723 3.731 . 0 0 "[ . 1]" 1
34 1 6 U H1' 1 7 A H8 4.972 3.480 6.464 4.574 3.976 5.266 . 0 0 "[ . 1]" 1
35 1 6 U H2' 1 6 U H6 3.397 2.378 4.416 2.392 2.184 2.836 0.194 8 0 "[ . 1]" 1
36 1 6 U H2' 1 7 A H8 2.983 2.088 3.878 3.128 2.475 3.908 0.030 1 0 "[ . 1]" 1
37 1 6 U H3' 1 6 U H6 2.893 2.025 3.761 3.402 2.287 3.845 0.084 7 0 "[ . 1]" 1
38 1 6 U H5 1 6 U H6 2.974 2.082 3.866 2.426 2.425 2.427 . 0 0 "[ . 1]" 1
39 1 7 A H1' 1 7 A H2' 2.761 . 3.589 2.991 2.983 2.998 . 0 0 "[ . 1]" 1
40 1 7 A H1' 1 7 A H3' 3.467 2.427 4.507 3.916 3.908 3.929 . 0 0 "[ . 1]" 1
41 1 7 A H1' 1 7 A H8 3.844 2.691 4.997 3.912 3.907 3.916 . 0 0 "[ . 1]" 1
42 1 7 A H1' 2 1 A H2 4.747 3.323 6.171 5.252 4.814 6.017 . 0 0 "[ . 1]" 1
43 1 7 A H2 2 2 G H1' 4.323 3.026 5.620 5.329 4.574 5.663 0.043 1 0 "[ . 1]" 1
44 1 7 A H2' 1 7 A H8 2.987 2.091 3.883 2.359 2.300 2.398 . 0 0 "[ . 1]" 1
45 1 7 A H3' 1 7 A H8 2.973 2.081 3.865 3.877 3.783 3.983 0.118 3 0 "[ . 1]" 1
46 2 1 A H1' 2 1 A H2' 3.891 2.724 5.058 2.845 2.810 3.002 . 0 0 "[ . 1]" 1
47 2 1 A H1' 2 1 A H3' 3.645 2.551 4.739 3.892 3.871 3.918 . 0 0 "[ . 1]" 1
48 2 1 A H1' 2 1 A H8 3.225 2.258 4.192 3.811 3.784 3.912 . 0 0 "[ . 1]" 1
49 2 1 A H1' 2 2 G H8 5.107 3.575 6.639 5.017 4.620 5.151 . 0 0 "[ . 1]" 1
50 2 1 A H2 2 2 G H1' 5.002 3.502 6.502 4.742 4.458 6.527 0.025 5 0 "[ . 1]" 1
51 2 1 A H2' 2 1 A H8 4.219 2.953 5.485 3.577 2.356 3.807 0.597 3 1 "[ + . 1]" 1
52 2 1 A H2' 2 2 G H8 3.981 2.787 5.175 2.462 2.255 3.846 0.532 5 4 "[ * +* -1]" 1
53 2 1 A H5' 2 1 A H8 3.484 2.439 4.529 4.015 3.912 4.386 . 0 0 "[ . 1]" 1
54 2 1 A H5'' 2 1 A H8 3.870 2.709 5.031 4.683 4.587 4.742 . 0 0 "[ . 1]" 1
55 2 2 G H1' 2 2 G H2' 3.899 2.729 5.069 2.801 2.790 2.814 . 0 0 "[ . 1]" 1
56 2 2 G H1' 2 2 G H8 3.880 2.716 5.044 3.778 3.770 3.782 . 0 0 "[ . 1]" 1
57 2 2 G H1' 2 3 C H6 4.359 3.051 5.667 4.871 4.854 4.895 . 0 0 "[ . 1]" 1
58 2 2 G H3' 2 2 G H8 3.517 2.462 4.572 3.228 3.178 3.338 . 0 0 "[ . 1]" 1
59 2 2 G H8 2 3 C H5 4.466 3.126 5.806 4.114 4.029 4.194 . 0 0 "[ . 1]" 1
60 2 3 C H1' 2 3 C H2' 3.206 2.244 4.168 2.783 2.779 2.790 . 0 0 "[ . 1]" 1
61 2 3 C H1' 2 3 C H6 4.588 3.212 5.964 3.608 3.605 3.610 . 0 0 "[ . 1]" 1
62 2 3 C H1' 2 4 A H8 4.697 3.288 6.106 4.692 4.650 4.719 . 0 0 "[ . 1]" 1
63 2 3 C H2' 2 4 A H8 2.713 . 3.527 2.113 2.085 2.130 . 0 0 "[ . 1]" 1
64 2 3 C H5 2 3 C H6 2.684 . 3.489 2.452 2.450 2.453 . 0 0 "[ . 1]" 1
65 2 4 A H1' 2 4 A H2' 3.286 2.300 4.272 2.806 2.803 2.812 . 0 0 "[ . 1]" 1
66 2 4 A H1' 2 4 A H8 4.115 2.880 5.350 3.798 3.796 3.800 . 0 0 "[ . 1]" 1
67 2 4 A H1' 2 5 C H6 5.016 3.511 6.521 4.806 4.769 4.827 . 0 0 "[ . 1]" 1
68 2 4 A H2 2 5 C H1' 3.710 2.597 4.823 4.385 4.335 4.448 . 0 0 "[ . 1]" 1
69 2 4 A H2' 2 5 C H6 3.074 2.152 3.996 2.137 2.094 2.161 0.058 6 0 "[ . 1]" 1
70 2 4 A H3' 2 4 A H8 3.804 2.663 4.945 3.104 3.084 3.129 . 0 0 "[ . 1]" 1
71 2 4 A H8 2 5 C H5 4.553 3.187 5.919 4.072 3.973 4.136 . 0 0 "[ . 1]" 1
72 2 5 C H1' 2 5 C H2' 2.886 2.020 3.752 2.827 2.822 2.831 . 0 0 "[ . 1]" 1
73 2 5 C H1' 2 5 C H3' 3.387 2.371 4.403 3.864 3.858 3.869 . 0 0 "[ . 1]" 1
74 2 5 C H1' 2 5 C H6 3.283 2.298 4.268 3.603 3.601 3.605 . 0 0 "[ . 1]" 1
75 2 5 C H1' 2 6 C H6 3.817 2.672 4.962 4.644 4.619 4.661 . 0 0 "[ . 1]" 1
76 2 5 C H2' 2 6 C H5 3.792 2.654 4.930 3.399 3.395 3.406 . 0 0 "[ . 1]" 1
77 2 5 C H2' 2 6 C H6 2.650 . 3.445 1.978 1.958 1.992 . 0 0 "[ . 1]" 1
78 2 5 C H3' 2 5 C H6 2.973 2.081 3.865 2.972 2.951 2.985 . 0 0 "[ . 1]" 1
79 2 5 C H3' 2 6 C H5 4.198 2.938 5.458 4.212 4.155 4.250 . 0 0 "[ . 1]" 1
80 2 5 C H3' 2 6 C H6 3.468 2.428 4.508 3.540 3.497 3.568 . 0 0 "[ . 1]" 1
81 2 5 C H5 2 5 C H6 3.008 2.105 3.911 2.451 2.450 2.452 . 0 0 "[ . 1]" 1
82 2 6 C H1' 2 6 C H6 3.678 2.575 4.781 3.610 3.608 3.613 . 0 0 "[ . 1]" 1
83 2 6 C H1' 2 7 C H6 3.688 2.688 4.688 4.877 4.871 4.885 0.197 7 0 "[ . 1]" 1
84 2 6 C H2' 2 7 C H5 2.788 . 3.624 2.372 2.368 2.375 . 0 0 "[ . 1]" 1
85 2 6 C H2' 2 7 C H6 2.717 . 3.532 2.231 2.218 2.241 . 0 0 "[ . 1]" 1
86 2 6 C H3' 2 6 C H6 3.214 2.250 4.178 3.057 3.038 3.067 . 0 0 "[ . 1]" 1
87 2 6 C H5 2 6 C H6 2.801 . 3.641 2.451 2.450 2.453 . 0 0 "[ . 1]" 1
88 2 7 C H1' 2 7 C H2' 2.664 . 3.463 2.975 2.973 2.977 . 0 0 "[ . 1]" 1
89 2 7 C H1' 2 7 C H3' 3.099 2.169 4.029 3.967 3.965 3.970 . 0 0 "[ . 1]" 1
90 2 7 C H1' 2 7 C H6 3.684 2.579 4.789 3.733 3.731 3.735 . 0 0 "[ . 1]" 1
91 2 7 C H2' 2 7 C H5 4.092 2.864 6.092 4.365 4.357 4.371 . 0 0 "[ . 1]" 1
92 2 7 C H2' 2 7 C H6 3.200 2.240 4.160 2.363 2.357 2.368 . 0 0 "[ . 1]" 1
93 2 7 C H3' 2 7 C H5 3.782 2.647 5.782 5.959 5.944 5.976 0.194 5 0 "[ . 1]" 1
94 2 7 C H3' 2 7 C H6 3.722 2.905 4.539 3.577 3.562 3.593 . 0 0 "[ . 1]" 1
stop_
save_
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