NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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368345 |
1at4   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1at4
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 69
_Distance_constraint_stats_list.Viol_count 79
_Distance_constraint_stats_list.Viol_total 8.390
_Distance_constraint_stats_list.Viol_max 0.038
_Distance_constraint_stats_list.Viol_rms 0.0068
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.0152
_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 DG 0.124 0.025 4 0 "[ . ]"
1 2 DA 0.408 0.029 1 0 "[ . ]"
1 3 DG 0.175 0.025 3 0 "[ . ]"
1 4 DA 0.375 0.038 2 0 "[ . ]"
1 5 DG 0.441 0.021 4 0 "[ . ]"
1 6 DA 0.147 0.017 2 0 "[ . ]"
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 DG H1 1 2 DA H2 . 3.000 5.000 3.691 3.519 3.799 . 0 0 "[ . ]" 1
2 1 1 DG H1' 1 1 DG H4' . 2.900 3.500 3.124 2.891 3.194 0.009 4 0 "[ . ]" 1
3 1 1 DG H1' 1 1 DG H8 . 3.800 4.000 3.905 3.897 3.912 . 0 0 "[ . ]" 1
4 1 1 DG H1' 1 2 DA H8 . 3.000 5.000 4.024 2.984 4.253 0.016 4 0 "[ . ]" 1
5 1 1 DG H2' 1 1 DG H8 . 2.100 2.700 2.661 2.378 2.713 0.013 5 0 "[ . ]" 1
6 1 1 DG H2' 1 2 DA H8 . 2.500 4.500 3.982 3.855 4.221 . 0 0 "[ . ]" 1
7 1 1 DG H2'' 1 1 DG H8 . 3.250 4.250 3.984 3.514 4.074 . 0 0 "[ . ]" 1
8 1 1 DG H2'' 1 2 DA H8 . . 2.800 2.672 2.465 2.797 . 0 0 "[ . ]" 1
9 1 1 DG H3' 1 1 DG H8 . 3.900 4.900 4.681 4.657 4.701 . 0 0 "[ . ]" 1
10 1 1 DG H3' 1 2 DA H8 . 4.000 6.000 5.195 4.454 5.416 . 0 0 "[ . ]" 1
11 1 1 DG H8 1 2 DA H8 . 3.500 5.500 5.503 5.467 5.525 0.025 4 0 "[ . ]" 1
12 1 2 DA H1' 1 2 DA H2 . 4.000 6.000 4.490 4.471 4.526 . 0 0 "[ . ]" 1
13 1 2 DA H1' 1 2 DA H4' . 2.800 3.500 2.776 2.771 2.788 0.029 1 0 "[ . ]" 1
14 1 2 DA H1' 1 2 DA H8 . 3.700 4.000 3.919 3.913 3.924 . 0 0 "[ . ]" 1
15 1 2 DA H1' 1 3 DG H8 . 3.000 5.000 3.992 3.965 4.048 . 0 0 "[ . ]" 1
16 1 2 DA H2 1 3 DG H1' . 4.000 6.000 3.997 3.994 4.000 0.006 4 0 "[ . ]" 1
17 1 2 DA H2' 1 2 DA H8 . 2.100 3.000 2.675 2.630 2.777 . 0 0 "[ . ]" 1
18 1 2 DA H2' 1 3 DG H8 . . 3.000 3.022 3.019 3.025 0.025 3 0 "[ . ]" 1
19 1 2 DA H2'' 1 2 DA H8 . 3.500 4.500 4.060 4.014 4.132 . 0 0 "[ . ]" 1
20 1 2 DA H2'' 1 3 DG H8 . . 3.000 2.376 2.347 2.399 . 0 0 "[ . ]" 1
21 1 2 DA H3' 1 2 DA H8 . 4.000 5.000 4.426 4.344 4.544 . 0 0 "[ . ]" 1
22 1 2 DA H3' 1 3 DG H8 . 4.000 6.000 4.858 4.836 4.882 . 0 0 "[ . ]" 1
23 1 2 DA H61 1 3 DG H1 . 3.000 5.000 3.377 3.265 3.452 . 0 0 "[ . ]" 1
24 1 2 DA H62 1 3 DG H1 . 3.000 5.000 4.374 4.197 4.663 . 0 0 "[ . ]" 1
25 1 2 DA H8 1 3 DG H8 . 3.500 5.500 4.512 4.392 4.591 . 0 0 "[ . ]" 1
26 1 3 DG H1 1 4 DA H2 . 3.000 5.000 3.695 3.671 3.720 . 0 0 "[ . ]" 1
27 1 3 DG H1' 1 3 DG H4' . 2.650 3.350 2.667 2.649 2.702 0.001 5 0 "[ . ]" 1
28 1 3 DG H1' 1 3 DG H8 . 3.700 4.000 3.933 3.933 3.934 . 0 0 "[ . ]" 1
29 1 3 DG H1' 1 4 DA H8 . 3.200 5.000 3.858 3.837 3.885 . 0 0 "[ . ]" 1
30 1 3 DG H2' 1 3 DG H8 . 2.100 2.700 2.565 2.543 2.599 . 0 0 "[ . ]" 1
31 1 3 DG H2' 1 4 DA H8 . 2.500 4.500 3.705 3.657 3.751 . 0 0 "[ . ]" 1
32 1 3 DG H2'' 1 3 DG H8 . 3.200 4.200 3.868 3.839 3.907 . 0 0 "[ . ]" 1
33 1 3 DG H2'' 1 4 DA H8 . . 3.000 2.476 2.458 2.521 . 0 0 "[ . ]" 1
34 1 3 DG H3' 1 3 DG H8 . 3.900 4.900 4.585 4.569 4.595 . 0 0 "[ . ]" 1
35 1 3 DG H3' 1 4 DA H8 . 3.500 6.000 5.209 5.183 5.267 . 0 0 "[ . ]" 1
36 1 3 DG H8 1 4 DA H8 . 3.500 6.000 4.810 4.747 4.960 . 0 0 "[ . ]" 1
37 1 4 DA H1' 1 4 DA H4' . 2.900 3.650 2.865 2.862 2.872 0.038 2 0 "[ . ]" 1
38 1 4 DA H1' 1 4 DA H8 . 3.700 4.100 3.927 3.924 3.929 . 0 0 "[ . ]" 1
39 1 4 DA H1' 1 5 DG H8 . 3.000 5.000 3.676 3.665 3.705 . 0 0 "[ . ]" 1
40 1 4 DA H2 1 5 DG H1' . 4.000 6.000 4.470 4.387 4.511 . 0 0 "[ . ]" 1
41 1 4 DA H2' 1 4 DA H8 . 2.300 3.200 2.625 2.609 2.664 . 0 0 "[ . ]" 1
42 1 4 DA H2' 1 5 DG H8 . . 3.000 3.019 3.018 3.020 0.020 1 0 "[ . ]" 1
43 1 4 DA H2'' 1 4 DA H8 . 3.700 4.700 4.011 3.996 4.047 . 0 0 "[ . ]" 1
44 1 4 DA H2'' 1 5 DG H8 . . 3.000 2.206 2.200 2.222 . 0 0 "[ . ]" 1
45 1 4 DA H3' 1 4 DA H8 . 3.900 4.900 4.458 4.451 4.466 . 0 0 "[ . ]" 1
46 1 4 DA H3' 1 5 DG H8 . 3.500 6.000 4.796 4.789 4.805 . 0 0 "[ . ]" 1
47 1 4 DA H61 1 5 DG H1 . 3.000 4.500 3.688 3.644 3.721 . 0 0 "[ . ]" 1
48 1 4 DA H8 1 5 DG H8 . 3.500 6.000 4.393 4.365 4.452 . 0 0 "[ . ]" 1
49 1 5 DG H1 1 5 DG H1' . 3.000 6.000 5.959 5.952 5.965 . 0 0 "[ . ]" 1
50 1 5 DG H1 1 6 DA H2 . 3.000 5.000 3.623 3.524 3.742 . 0 0 "[ . ]" 1
51 1 5 DG H1 1 6 DA H61 . 3.000 5.000 4.586 4.531 4.616 . 0 0 "[ . ]" 1
52 1 5 DG H1' 1 5 DG H4' . 2.800 3.450 2.789 2.787 2.790 0.013 2 0 "[ . ]" 1
53 1 5 DG H1' 1 5 DG H8 . 3.700 4.100 3.952 3.950 3.952 . 0 0 "[ . ]" 1
54 1 5 DG H1' 1 6 DA H8 . 3.500 5.000 3.901 3.845 3.930 . 0 0 "[ . ]" 1
55 1 5 DG H2' 1 5 DG H8 . 2.300 2.900 2.549 2.546 2.558 . 0 0 "[ . ]" 1
56 1 5 DG H2' 1 6 DA H8 . 2.700 4.500 3.218 3.205 3.234 . 0 0 "[ . ]" 1
57 1 5 DG H2'' 1 5 DG H8 . 3.900 4.900 3.881 3.879 3.886 0.021 4 0 "[ . ]" 1
58 1 5 DG H2'' 1 6 DA H8 . . 2.700 2.443 2.424 2.452 . 0 0 "[ . ]" 1
59 1 5 DG H3' 1 5 DG H8 . 4.400 5.400 4.559 4.553 4.565 . 0 0 "[ . ]" 1
60 1 5 DG H3' 1 6 DA H8 . 3.700 5.000 5.014 5.013 5.017 0.017 2 0 "[ . ]" 1
61 1 5 DG H8 1 6 DA H8 . 3.800 5.000 4.110 4.089 4.131 . 0 0 "[ . ]" 1
62 1 6 DA H1' 1 6 DA H2 . 3.900 6.000 4.470 4.462 4.475 . 0 0 "[ . ]" 1
63 1 6 DA H1' 1 6 DA H2' . 2.950 3.200 3.052 3.052 3.053 . 0 0 "[ . ]" 1
64 1 6 DA H1' 1 6 DA H4' . 2.700 3.500 2.693 2.692 2.695 0.008 4 0 "[ . ]" 1
65 1 6 DA H1' 1 6 DA H8 . 3.700 4.100 3.930 3.929 3.931 . 0 0 "[ . ]" 1
66 1 6 DA H2' 1 6 DA H8 . 2.400 2.800 2.618 2.595 2.639 . 0 0 "[ . ]" 1
67 1 6 DA H2'' 1 6 DA H4' . 3.500 4.900 3.878 3.871 3.882 . 0 0 "[ . ]" 1
68 1 6 DA H2'' 1 6 DA H8 . 3.500 4.500 3.911 3.885 3.931 . 0 0 "[ . ]" 1
69 1 6 DA H3' 1 6 DA H8 . 4.300 5.000 4.663 4.654 4.676 . 0 0 "[ . ]" 1
stop_
save_
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