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 |
|
|
451642 |
2rpe   |
11046 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rpe
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 70
_Distance_constraint_stats_list.Viol_count 579
_Distance_constraint_stats_list.Viol_total 1641.871
_Distance_constraint_stats_list.Viol_max 0.927
_Distance_constraint_stats_list.Viol_rms 0.2405
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2346
_Distance_constraint_stats_list.Viol_average_violations_only 0.2836
_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 DT 60.021 0.927 5 10 [****+****-]
1 2 DA 36.402 0.636 9 10 [********+-]
1 3 DC 40.300 0.451 8 0 "[ . 1]"
1 4 DG 44.234 0.781 5 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 DT H1' 1 1 DT H3' 3.600 3.400 3.800 4.050 4.046 4.061 0.261 9 0 "[ . 1]" 1
2 1 1 DT H1' 1 1 DT H4' 3.200 3.000 3.300 2.898 2.893 2.907 0.107 4 0 "[ . 1]" 1
3 1 1 DT H1' 1 1 DT H6 3.200 3.100 3.400 3.564 3.557 3.572 0.172 9 0 "[ . 1]" 1
4 1 1 DT H2' 1 1 DT H2'' 2.400 2.200 2.600 1.867 1.865 1.868 0.335 9 0 "[ . 1]" 1
5 1 1 DT Q2' 1 1 DT H3' . 3.200 3.200 2.341 2.334 2.343 0.866 9 10 [***-****+*] 1
6 1 1 DT Q2' 1 1 DT Q5' 4.000 3.800 4.200 3.839 3.828 3.872 . 0 0 "[ . 1]" 1
7 1 1 DT Q2' 1 2 DA H8 3.700 3.500 3.700 3.111 3.030 3.311 0.470 2 0 "[ . 1]" 1
8 1 1 DT H3' 1 1 DT H4' 2.900 2.900 3.100 2.892 2.885 2.910 0.015 10 0 "[ . 1]" 1
9 1 1 DT H3' 1 1 DT Q5' 3.500 3.400 3.700 2.739 2.714 2.771 0.686 10 10 [********-+] 1
10 1 1 DT H3' 1 1 DT H6 3.800 3.600 4.000 3.716 3.598 3.757 0.002 9 0 "[ . 1]" 1
11 1 1 DT H3' 1 2 DA H8 3.500 3.300 3.700 3.546 3.278 3.726 0.026 8 0 "[ . 1]" 1
12 1 1 DT H4' 1 1 DT Q5' 3.000 2.800 3.200 2.198 2.193 2.203 0.607 9 10 [********+-] 1
13 1 1 DT H4' 1 1 DT H6 3.800 3.600 4.000 4.257 4.243 4.264 0.264 9 0 "[ . 1]" 1
14 1 1 DT Q5' 1 1 DT H6 4.300 4.100 4.500 3.311 3.307 3.316 0.793 3 10 [**+****-**] 1
15 1 1 DT Q5' 1 1 DT M7 . 4.900 5.000 4.147 4.111 4.229 0.789 3 10 [**+****-**] 1
16 1 1 DT H6 1 1 DT M7 3.100 3.100 3.300 2.274 2.173 2.341 0.927 5 10 [****+-****] 1
17 1 2 DA H1' 1 2 DA H3' 3.500 3.300 3.500 3.881 3.868 3.900 0.400 10 0 "[ . 1]" 1
18 1 2 DA H1' 1 2 DA H4' 3.000 2.900 3.200 2.884 2.820 3.008 0.080 9 0 "[ . 1]" 1
19 1 2 DA H1' 1 2 DA H5' 3.900 3.700 4.100 4.389 4.355 4.457 0.357 10 0 "[ . 1]" 1
20 1 2 DA H1' 1 2 DA H8 . 3.200 3.200 3.645 3.638 3.658 0.458 9 0 "[ . 1]" 1
21 1 2 DA H1' 1 3 DC Q5' 3.900 3.700 3.900 3.585 3.558 3.613 0.142 10 0 "[ . 1]" 1
22 1 2 DA H2' 1 2 DA H2'' 1.800 . 2.000 1.730 1.728 1.732 . 0 0 "[ . 1]" 1
23 1 2 DA Q2' 1 2 DA H3' . 2.700 2.800 2.193 2.187 2.195 0.513 10 10 [******-**+] 1
24 1 2 DA Q2' 1 2 DA H4' 3.700 3.500 3.800 3.320 3.297 3.361 0.203 9 0 "[ . 1]" 1
25 1 2 DA Q2' 1 3 DC H2' 3.800 3.600 4.000 4.034 4.009 4.067 0.067 10 0 "[ . 1]" 1
26 1 2 DA H3' 1 2 DA H4' 2.600 2.600 2.800 2.877 2.852 2.890 0.090 9 0 "[ . 1]" 1
27 1 2 DA H3' 1 2 DA H5' 3.400 3.200 3.600 3.409 3.305 3.481 . 0 0 "[ . 1]" 1
28 1 2 DA H3' 1 2 DA H8 . 3.400 3.400 3.437 3.409 3.492 0.092 8 0 "[ . 1]" 1
29 1 2 DA H3' 1 3 DC H5 3.800 3.600 4.000 4.007 3.929 4.027 0.027 10 0 "[ . 1]" 1
30 1 2 DA H3' 1 3 DC Q5' 3.000 2.800 3.200 3.636 3.627 3.651 0.451 8 0 "[ . 1]" 1
31 1 2 DA H3' 1 3 DC H6 3.500 3.300 3.700 3.733 3.710 3.762 0.062 5 0 "[ . 1]" 1
32 1 2 DA H4' 1 2 DA H5' 2.800 2.600 3.000 2.621 2.526 2.726 0.074 10 0 "[ . 1]" 1
33 1 2 DA H4' 1 2 DA H8 3.800 3.600 4.000 4.556 4.501 4.636 0.636 9 10 [********+-] 1
34 1 2 DA H4' 1 3 DC Q5' 2.700 2.500 2.900 3.004 2.983 3.026 0.126 8 0 "[ . 1]" 1
35 1 3 DC H1' 1 3 DC H2' 3.300 3.100 3.400 2.981 2.976 2.987 0.124 7 0 "[ . 1]" 1
36 1 3 DC H1' 1 3 DC H2'' 2.800 2.600 2.900 2.342 2.339 2.344 0.261 3 0 "[ . 1]" 1
37 1 3 DC H1' 1 3 DC H3' 3.600 3.400 3.800 4.008 4.006 4.010 0.210 5 0 "[ . 1]" 1
38 1 3 DC H1' 1 3 DC H4' 2.900 2.700 3.100 3.109 3.101 3.115 0.015 8 0 "[ . 1]" 1
39 1 3 DC H1' 1 3 DC H6 3.200 3.100 3.400 3.583 3.575 3.588 0.188 7 0 "[ . 1]" 1
40 1 3 DC H1' 1 4 DG H5' 3.500 3.300 3.700 3.768 3.756 3.784 0.084 7 0 "[ . 1]" 1
41 1 3 DC H2' 1 3 DC H2'' 2.200 . 2.400 1.792 1.791 1.795 0.209 8 0 "[ . 1]" 1
42 1 3 DC H2' 1 3 DC H3' 2.700 2.600 2.900 2.333 2.332 2.338 0.268 8 0 "[ . 1]" 1
43 1 3 DC H2' 1 3 DC H4' 3.600 3.400 3.800 3.961 3.958 3.965 0.165 5 0 "[ . 1]" 1
44 1 3 DC H2' 1 3 DC H6 2.500 2.500 2.700 2.264 2.244 2.276 0.256 7 0 "[ . 1]" 1
45 1 3 DC H2' 1 4 DG H8 3.600 3.400 3.800 4.012 3.976 4.046 0.246 8 0 "[ . 1]" 1
46 1 3 DC H2'' 1 3 DC H3' . 2.900 3.000 2.945 2.926 2.957 . 0 0 "[ . 1]" 1
47 1 3 DC H2'' 1 3 DC H4' 3.300 3.100 3.500 3.502 3.476 3.539 0.039 8 0 "[ . 1]" 1
48 1 3 DC H2'' 1 3 DC H6 . 3.400 3.400 3.738 3.724 3.745 0.345 8 0 "[ . 1]" 1
49 1 3 DC H2'' 1 4 DG H8 3.700 3.500 3.900 3.264 3.245 3.287 0.255 5 0 "[ . 1]" 1
50 1 3 DC H3' 1 3 DC H4' 2.700 2.600 2.900 2.894 2.880 2.902 0.002 2 0 "[ . 1]" 1
51 1 3 DC H3' 1 3 DC Q5' 3.100 2.900 3.200 2.538 2.471 2.596 0.429 8 0 "[ . 1]" 1
52 1 3 DC H3' 1 3 DC H6 3.100 2.900 3.300 2.935 2.882 3.018 0.018 7 0 "[ . 1]" 1
53 1 3 DC H3' 1 4 DG H8 3.500 3.300 3.700 3.275 3.243 3.337 0.057 10 0 "[ . 1]" 1
54 1 3 DC H4' 1 3 DC Q5' 2.400 2.200 2.600 2.203 2.201 2.206 . 0 0 "[ . 1]" 1
55 1 3 DC H4' 1 3 DC H6 3.600 3.400 3.800 4.182 4.163 4.198 0.398 10 0 "[ . 1]" 1
56 1 3 DC H5 1 3 DC H6 2.500 2.300 2.700 2.481 2.479 2.482 . 0 0 "[ . 1]" 1
57 1 3 DC Q5' 1 3 DC H6 3.700 3.500 3.900 3.505 3.482 3.524 0.018 8 0 "[ . 1]" 1
58 1 4 DG H1' 1 4 DG H3' 3.400 3.300 3.600 3.949 3.946 3.950 0.350 5 0 "[ . 1]" 1
59 1 4 DG H1' 1 4 DG H4' 3.100 2.900 3.300 2.880 2.871 2.894 0.029 10 0 "[ . 1]" 1
60 1 4 DG H1' 1 4 DG H5' . 3.900 4.000 4.134 4.125 4.142 0.142 10 0 "[ . 1]" 1
61 1 4 DG H1' 1 4 DG H8 . 3.000 3.100 3.656 3.645 3.667 0.567 5 10 [****+****-] 1
62 1 4 DG H2' 1 4 DG H2'' 2.200 2.100 2.400 1.797 1.795 1.797 0.305 6 0 "[ . 1]" 1
63 1 4 DG Q2' 1 4 DG H3' 3.100 3.000 3.200 2.294 2.286 2.303 0.714 6 10 [****-+****] 1
64 1 4 DG Q2' 1 4 DG H4' . 3.500 3.600 3.061 3.033 3.103 0.467 5 0 "[ . 1]" 1
65 1 4 DG H3' 1 4 DG H4' 2.800 2.700 3.000 2.910 2.902 2.915 . 0 0 "[ . 1]" 1
66 1 4 DG H3' 1 4 DG H5' . 2.900 3.000 3.115 3.112 3.118 0.118 4 0 "[ . 1]" 1
67 1 4 DG H3' 1 4 DG H8 . 3.200 3.200 3.179 3.105 3.262 0.095 5 0 "[ . 1]" 1
68 1 4 DG H4' 1 4 DG H5' 2.100 . 2.300 2.554 2.550 2.558 0.258 2 0 "[ . 1]" 1
69 1 4 DG H4' 1 4 DG H8 3.500 3.300 3.700 4.461 4.436 4.481 0.781 5 10 [****+****-] 1
70 1 4 DG H5' 1 4 DG H8 . 3.800 3.800 3.604 3.563 3.658 0.237 8 0 "[ . 1]" 1
stop_
save_
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