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 |
|
|
451668 |
2rph   |
11048 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rph
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 71
_Distance_constraint_stats_list.Viol_count 595
_Distance_constraint_stats_list.Viol_total 1606.997
_Distance_constraint_stats_list.Viol_max 1.201
_Distance_constraint_stats_list.Viol_rms 0.2249
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2263
_Distance_constraint_stats_list.Viol_average_violations_only 0.2701
_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 35.218 0.736 10 10 [-********+]
1 2 DA 66.508 1.201 9 10 [********+*]
1 3 DC 61.057 1.201 9 10 [********+*]
1 4 DG 33.520 0.568 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 H2' 3.400 3.300 3.600 3.079 3.078 3.081 0.222 3 0 "[ . 1]" 1
2 1 1 DT H1' 1 1 DT H2'' 2.900 2.700 3.100 2.404 2.403 2.405 0.297 6 0 "[ . 1]" 1
3 1 1 DT H1' 1 1 DT H3' 3.800 3.600 4.000 4.073 4.071 4.075 0.075 5 0 "[ . 1]" 1
4 1 1 DT H1' 1 1 DT H4' 3.100 2.900 3.300 3.268 3.257 3.276 . 0 0 "[ . 1]" 1
5 1 1 DT H1' 1 1 DT H6 . 3.100 3.100 3.532 3.531 3.534 0.434 5 0 "[ . 1]" 1
6 1 1 DT H1' 1 2 DA H4' 4.400 4.200 4.600 4.420 4.194 4.604 0.006 8 0 "[ . 1]" 1
7 1 1 DT H2' 1 1 DT H2'' 2.600 2.400 2.700 1.866 1.866 1.867 0.534 8 10 [-******+**] 1
8 1 1 DT H2' 1 1 DT H3' 3.000 2.800 3.000 2.404 2.403 2.405 0.397 10 0 "[ . 1]" 1
9 1 1 DT H2' 1 1 DT H4' 3.900 3.700 4.000 4.067 4.066 4.069 0.069 5 0 "[ . 1]" 1
10 1 1 DT H2' 1 1 DT H6 2.700 2.700 2.900 2.443 2.442 2.444 0.258 10 0 "[ . 1]" 1
11 1 1 DT H2' 1 2 DA H8 4.200 4.000 4.400 4.305 4.081 4.403 0.003 9 0 "[ . 1]" 1
12 1 1 DT H2'' 1 1 DT H3' 3.100 2.900 3.300 2.884 2.881 2.886 0.019 9 0 "[ . 1]" 1
13 1 1 DT H2'' 1 1 DT H4' 3.500 3.300 3.700 3.728 3.722 3.732 0.032 9 0 "[ . 1]" 1
14 1 1 DT H2'' 1 1 DT H6 . 3.400 3.400 3.881 3.880 3.882 0.482 4 0 "[ . 1]" 1
15 1 1 DT H2'' 1 2 DA H8 . 4.000 4.000 3.998 3.992 4.006 0.008 7 0 "[ . 1]" 1
16 1 1 DT H3' 1 1 DT H4' 2.800 2.700 3.000 2.870 2.867 2.875 . 0 0 "[ . 1]" 1
17 1 1 DT H4' 1 1 DT H6 . 3.900 4.000 4.077 4.072 4.084 0.084 4 0 "[ . 1]" 1
18 1 1 DT H6 1 1 DT M7 3.200 3.000 3.300 2.360 2.264 2.422 0.736 10 10 [-********+] 1
19 1 2 DA H1' 1 2 DA Q2' . 2.900 3.000 2.170 2.169 2.172 0.731 2 10 [*+******-*] 1
20 1 2 DA H1' 1 2 DA H3' 3.500 3.300 3.700 3.968 3.966 3.968 0.268 8 0 "[ . 1]" 1
21 1 2 DA H1' 1 2 DA H4' 3.100 2.900 3.300 3.332 3.325 3.345 0.045 8 0 "[ . 1]" 1
22 1 2 DA H1' 1 2 DA H8 . 3.200 3.300 3.698 3.696 3.700 0.400 7 0 "[ . 1]" 1
23 1 2 DA H1' 1 3 DC H4' 4.400 4.200 4.600 4.638 4.634 4.641 0.041 6 0 "[ . 1]" 1
24 1 2 DA H1' 1 3 DC H6 4.200 4.000 4.400 5.033 5.023 5.045 0.645 7 10 [******+-**] 1
25 1 2 DA H2' 1 2 DA H2'' 2.300 2.100 2.500 1.750 1.749 1.751 0.351 4 0 "[ . 1]" 1
26 1 2 DA Q2' 1 2 DA H3' 2.700 2.700 2.900 2.256 2.254 2.258 0.446 9 0 "[ . 1]" 1
27 1 2 DA Q2' 1 2 DA H4' 3.900 3.700 3.900 3.335 3.325 3.346 0.375 7 0 "[ . 1]" 1
28 1 2 DA Q2' 1 3 DC H2' . 4.800 4.800 4.713 4.703 4.722 0.097 6 0 "[ . 1]" 1
29 1 2 DA Q2' 1 3 DC H5 4.100 4.000 4.200 3.484 3.481 3.490 0.519 8 10 [*******+-*] 1
30 1 2 DA H3' 1 2 DA H4' 2.800 2.600 3.000 2.829 2.823 2.833 . 0 0 "[ . 1]" 1
31 1 2 DA H3' 1 2 DA H8 3.200 3.200 3.400 2.948 2.941 2.954 0.259 7 0 "[ . 1]" 1
32 1 2 DA H3' 1 3 DC H5 3.600 3.400 3.800 3.077 3.068 3.080 0.332 9 0 "[ . 1]" 1
33 1 2 DA H3' 1 3 DC H6 3.400 3.400 3.600 3.732 3.726 3.735 0.135 2 0 "[ . 1]" 1
34 1 2 DA H4' 1 2 DA H8 4.000 3.800 4.200 4.457 4.444 4.470 0.270 7 0 "[ . 1]" 1
35 1 2 DA H4' 1 3 DC H5 4.400 4.400 4.600 5.010 5.006 5.013 0.413 6 0 "[ . 1]" 1
36 1 2 DA H4' 1 3 DC H6 . 4.400 4.500 4.174 4.169 4.179 0.231 7 0 "[ . 1]" 1
37 1 2 DA H8 1 3 DC H5 4.100 3.900 4.300 5.487 5.471 5.501 1.201 9 10 [******-*+*] 1
38 1 3 DC H1' 1 3 DC H2' 3.200 3.000 3.400 2.960 2.958 2.963 0.042 3 0 "[ . 1]" 1
39 1 3 DC H1' 1 3 DC H2'' 2.800 2.600 2.900 2.318 2.317 2.320 0.283 2 0 "[ . 1]" 1
40 1 3 DC H1' 1 3 DC H3' 3.500 3.300 3.700 3.987 3.986 3.988 0.288 1 0 "[ . 1]" 1
41 1 3 DC H1' 1 3 DC H4' 2.900 2.800 3.100 3.174 3.171 3.176 0.076 9 0 "[ . 1]" 1
42 1 3 DC H1' 1 3 DC H6 3.200 3.200 3.400 3.558 3.558 3.559 0.159 1 0 "[ . 1]" 1
43 1 3 DC H2' 1 3 DC H2'' 2.500 2.300 2.600 1.834 1.833 1.835 0.467 3 0 "[ . 1]" 1
44 1 3 DC H2' 1 3 DC H3' 2.800 2.600 3.000 2.345 2.343 2.346 0.257 10 0 "[ . 1]" 1
45 1 3 DC H2' 1 3 DC H4' 3.700 3.500 3.900 4.021 4.020 4.022 0.122 2 0 "[ . 1]" 1
46 1 3 DC H2' 1 3 DC H5 4.000 3.800 4.200 4.253 4.250 4.255 0.055 6 0 "[ . 1]" 1
47 1 3 DC H2' 1 3 DC H6 2.800 2.600 3.000 2.371 2.365 2.375 0.235 10 0 "[ . 1]" 1
48 1 3 DC H2' 1 4 DG H8 4.100 3.900 4.300 4.164 3.895 4.310 0.010 5 0 "[ . 1]" 1
49 1 3 DC H2'' 1 3 DC H3' 3.000 2.800 3.200 2.900 2.895 2.903 . 0 0 "[ . 1]" 1
50 1 3 DC H2'' 1 3 DC H4' 3.400 3.300 3.600 3.501 3.495 3.520 . 0 0 "[ . 1]" 1
51 1 3 DC H2'' 1 3 DC H6 3.200 3.200 3.400 3.811 3.809 3.814 0.414 5 0 "[ . 1]" 1
52 1 3 DC H3' 1 3 DC H4' 2.700 2.600 2.900 2.902 2.899 2.904 0.004 2 0 "[ . 1]" 1
53 1 3 DC H3' 1 3 DC H6 3.100 3.000 3.300 2.937 2.928 2.963 0.072 1 0 "[ . 1]" 1
54 1 3 DC H3' 1 4 DG H8 4.000 3.800 4.200 4.071 3.873 4.209 0.009 10 0 "[ . 1]" 1
55 1 3 DC H4' 1 3 DC H6 3.800 3.700 4.000 4.110 4.108 4.111 0.111 7 0 "[ . 1]" 1
56 1 3 DC H5 1 3 DC H6 2.400 2.300 2.600 2.436 2.435 2.437 . 0 0 "[ . 1]" 1
57 1 4 DG H1' 1 4 DG H2' 3.100 2.900 3.200 2.855 2.853 2.857 0.047 5 0 "[ . 1]" 1
58 1 4 DG H1' 1 4 DG H2'' 2.700 2.500 2.800 2.284 2.284 2.285 0.216 8 0 "[ . 1]" 1
59 1 4 DG H1' 1 4 DG H3' 3.600 3.400 3.600 3.954 3.953 3.955 0.355 7 0 "[ . 1]" 1
60 1 4 DG H1' 1 4 DG H4' 3.100 2.900 3.200 3.263 3.257 3.266 0.066 9 0 "[ . 1]" 1
61 1 4 DG H1' 1 4 DG H8 2.800 2.800 3.000 3.567 3.565 3.568 0.568 5 10 [***-+*****] 1
62 1 4 DG H2' 1 4 DG H2'' 2.400 2.300 2.600 1.831 1.830 1.831 0.470 5 0 "[ . 1]" 1
63 1 4 DG H2' 1 4 DG H3' 2.800 2.600 3.000 2.336 2.335 2.337 0.265 6 0 "[ . 1]" 1
64 1 4 DG H2' 1 4 DG H4' 3.600 3.400 3.800 3.980 3.979 3.981 0.181 7 0 "[ . 1]" 1
65 1 4 DG H2' 1 4 DG H8 . 2.700 2.800 2.508 2.501 2.512 0.199 5 0 "[ . 1]" 1
66 1 4 DG H2'' 1 4 DG H3' 3.100 2.900 3.200 2.955 2.954 2.957 . 0 0 "[ . 1]" 1
67 1 4 DG H2'' 1 4 DG H4' 3.500 3.300 3.700 3.285 3.284 3.287 0.016 9 0 "[ . 1]" 1
68 1 4 DG H2'' 1 4 DG H8 . 3.300 3.400 3.879 3.875 3.882 0.482 10 0 "[ . 1]" 1
69 1 4 DG H3' 1 4 DG H4' 2.800 2.600 3.000 2.908 2.907 2.909 . 0 0 "[ . 1]" 1
70 1 4 DG H3' 1 4 DG H8 3.000 2.800 3.200 2.616 2.611 2.623 0.189 5 0 "[ . 1]" 1
71 1 4 DG H4' 1 4 DG H8 . 3.700 3.800 4.121 4.117 4.126 0.326 5 0 "[ . 1]" 1
stop_
save_
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