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 |
|
|
451613 |
2rpd   |
11045 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rpd
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 59
_Distance_constraint_stats_list.Viol_count 480
_Distance_constraint_stats_list.Viol_total 1766.432
_Distance_constraint_stats_list.Viol_max 1.316
_Distance_constraint_stats_list.Viol_rms 0.3080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2994
_Distance_constraint_stats_list.Viol_average_violations_only 0.3680
_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 39.004 1.198 7 10 [****-*+***]
1 2 DA 100.660 1.316 8 10 [*******+**]
1 3 DC 96.340 1.316 8 10 [*-*****+**]
1 4 DG 31.353 0.844 2 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' 3.600 3.400 3.800 3.109 3.105 3.111 0.295 8 0 "[ . 1]" 1
2 1 1 DT H1' 1 1 DT H2'' 3.000 2.800 3.100 2.440 2.437 2.442 0.363 4 0 "[ . 1]" 1
3 1 1 DT H1' 1 1 DT H3' 4.100 3.900 4.100 4.112 4.108 4.118 0.018 5 0 "[ . 1]" 1
4 1 1 DT H1' 1 1 DT H4' 3.100 3.000 3.300 3.194 3.178 3.221 . 0 0 "[ . 1]" 1
5 1 1 DT H1' 1 1 DT H6 . 3.000 3.100 3.527 3.524 3.530 0.430 5 0 "[ . 1]" 1
6 1 1 DT H1' 1 2 DA H4' 4.300 4.100 4.500 4.544 4.518 4.568 0.068 8 0 "[ . 1]" 1
7 1 1 DT H2' 1 1 DT H2'' 2.400 2.200 2.600 1.860 1.859 1.862 0.341 2 0 "[ . 1]" 1
8 1 1 DT H2' 1 1 DT H3' 2.900 2.700 3.100 2.405 2.404 2.407 0.296 7 0 "[ . 1]" 1
9 1 1 DT H2' 1 1 DT H4' 3.800 3.600 4.000 4.053 4.052 4.055 0.055 10 0 "[ . 1]" 1
10 1 1 DT H2' 1 1 DT H6 . 2.700 2.800 2.575 2.566 2.587 0.134 2 0 "[ . 1]" 1
11 1 1 DT H2' 1 2 DA H8 3.800 3.600 4.000 4.057 4.004 4.080 0.080 6 0 "[ . 1]" 1
12 1 1 DT H2'' 1 1 DT H3' 3.200 3.000 3.400 2.931 2.927 2.934 0.073 5 0 "[ . 1]" 1
13 1 1 DT H2'' 1 1 DT H4' 3.600 3.400 3.600 3.654 3.643 3.667 0.067 5 0 "[ . 1]" 1
14 1 1 DT H3' 1 1 DT H4' 2.800 2.800 3.000 2.904 2.896 2.909 . 0 0 "[ . 1]" 1
15 1 1 DT H4' 1 1 DT H6 . 3.900 4.000 4.070 4.060 4.078 0.078 2 0 "[ . 1]" 1
16 1 1 DT H6 1 1 DT M7 3.000 2.900 3.200 2.313 2.252 2.382 0.648 10 10 [****-****+] 1
17 1 1 DT M7 1 2 DA H2 5.200 5.000 5.300 3.884 3.802 3.992 1.198 7 10 [*-****+***] 1
18 1 2 DA H1' 1 2 DA H2 4.000 3.800 4.200 4.419 4.416 4.422 0.222 2 0 "[ . 1]" 1
19 1 2 DA H1' 1 2 DA H3' 3.700 3.500 3.900 3.972 3.969 3.974 0.074 2 0 "[ . 1]" 1
20 1 2 DA H1' 1 2 DA H4' 3.000 3.000 3.200 3.486 3.474 3.495 0.295 2 0 "[ . 1]" 1
21 1 2 DA H1' 1 3 DC H4' 4.300 4.100 4.500 4.768 4.754 4.779 0.279 8 0 "[ . 1]" 1
22 1 2 DA H1' 1 3 DC Q5' . 4.100 4.100 3.610 3.602 3.617 0.498 2 0 "[ . 1]" 1
23 1 2 DA H1' 1 3 DC H6 4.200 4.000 4.400 5.434 5.426 5.443 1.043 8 10 [*-*****+**] 1
24 1 2 DA H2' 1 2 DA H2'' 2.100 . 2.300 1.775 1.775 1.776 0.225 4 0 "[ . 1]" 1
25 1 2 DA Q2' 1 2 DA H3' 2.700 2.700 2.900 2.195 2.193 2.197 0.507 2 10 [*+*****-**] 1
26 1 2 DA Q2' 1 2 DA H4' 3.700 3.700 3.700 3.312 3.301 3.320 0.399 8 0 "[ . 1]" 1
27 1 2 DA Q2' 1 3 DC Q2' 4.300 4.100 4.500 3.833 3.829 3.848 0.271 10 0 "[ . 1]" 1
28 1 2 DA Q2' 1 3 DC Q5' . 4.300 4.300 2.997 2.984 3.006 1.316 8 10 [*******+-*] 1
29 1 2 DA H3' 1 2 DA H4' 2.600 2.600 2.800 2.718 2.714 2.723 . 0 0 "[ . 1]" 1
30 1 2 DA H3' 1 3 DC Q2' 4.300 4.100 4.500 4.791 4.784 4.798 0.298 7 0 "[ . 1]" 1
31 1 2 DA H3' 1 3 DC H5 3.400 3.300 3.600 2.610 2.606 2.612 0.694 8 10 [*******+*-] 1
32 1 2 DA H3' 1 3 DC Q5' 3.000 2.800 3.200 3.850 3.847 3.854 0.654 5 10 [****+****-] 1
33 1 2 DA H3' 1 3 DC H6 3.200 3.200 3.400 2.892 2.886 2.897 0.314 5 0 "[ . 1]" 1
34 1 2 DA H4' 1 2 DA H8 4.000 3.800 4.200 4.390 4.372 4.415 0.215 8 0 "[ . 1]" 1
35 1 2 DA H4' 1 3 DC H5 4.000 4.000 4.200 4.820 4.809 4.832 0.632 8 10 [*-*****+**] 1
36 1 2 DA H4' 1 3 DC Q5' 2.800 2.600 3.000 2.501 2.492 2.508 0.108 7 0 "[ . 1]" 1
37 1 2 DA H4' 1 3 DC H6 4.200 4.100 4.400 4.192 4.175 4.203 . 0 0 "[ . 1]" 1
38 1 2 DA H8 1 3 DC H5 3.800 3.600 4.000 4.942 4.903 4.968 0.968 3 10 [**+****-**] 1
39 1 3 DC H1' 1 3 DC H3' 3.900 3.700 4.100 4.075 4.072 4.079 . 0 0 "[ . 1]" 1
40 1 3 DC H1' 1 3 DC H4' 3.000 2.900 3.200 3.154 3.146 3.162 . 0 0 "[ . 1]" 1
41 1 3 DC H1' 1 3 DC H6 3.300 3.200 3.500 3.645 3.643 3.647 0.147 9 0 "[ . 1]" 1
42 1 3 DC H1' 1 4 DG Q5' 3.900 3.700 4.100 4.163 4.140 4.183 0.083 7 0 "[ . 1]" 1
43 1 3 DC H2' 1 3 DC H2'' 2.400 2.200 2.600 1.820 1.818 1.821 0.382 2 0 "[ . 1]" 1
44 1 3 DC Q2' 1 3 DC H4' . 3.400 3.500 3.080 3.074 3.087 0.326 7 0 "[ . 1]" 1
45 1 3 DC Q2' 1 3 DC H5 4.300 4.100 4.500 4.087 4.079 4.098 0.021 2 0 "[ . 1]" 1
46 1 3 DC Q2' 1 4 DG Q5' . 4.100 4.100 3.272 3.256 3.284 0.844 2 10 [*+*******-] 1
47 1 3 DC H3' 1 3 DC H4' 2.800 2.600 3.000 2.969 2.967 2.971 . 0 0 "[ . 1]" 1
48 1 3 DC H3' 1 3 DC H5 4.100 3.900 4.300 4.748 4.743 4.755 0.455 1 0 "[ . 1]" 1
49 1 3 DC H3' 1 3 DC H6 3.200 3.000 3.400 2.527 2.522 2.535 0.478 7 0 "[ . 1]" 1
50 1 3 DC H4' 1 3 DC H6 4.000 3.800 4.200 4.191 4.186 4.197 . 0 0 "[ . 1]" 1
51 1 3 DC H5 1 3 DC H6 2.400 2.300 2.600 2.354 2.353 2.356 . 0 0 "[ . 1]" 1
52 1 4 DG H1' 1 4 DG H3' 3.800 3.600 3.800 4.007 4.005 4.009 0.209 2 0 "[ . 1]" 1
53 1 4 DG H1' 1 4 DG H4' 3.100 2.900 3.300 3.032 3.021 3.044 . 0 0 "[ . 1]" 1
54 1 4 DG H1' 1 4 DG H8 3.000 2.800 3.200 3.663 3.649 3.670 0.470 10 0 "[ . 1]" 1
55 1 4 DG H2' 1 4 DG H2'' 2.300 2.200 2.500 1.826 1.825 1.827 0.375 10 0 "[ . 1]" 1
56 1 4 DG Q2' 1 4 DG H3' . 3.000 3.000 2.264 2.262 2.266 0.738 2 10 [*+*******-] 1
57 1 4 DG Q2' 1 4 DG H4' . 3.600 3.600 3.185 3.178 3.190 0.422 10 0 "[ . 1]" 1
58 1 4 DG H3' 1 4 DG H4' 2.800 2.600 3.000 2.930 2.928 2.932 . 0 0 "[ . 1]" 1
59 1 4 DG H3' 1 4 DG H8 . 3.200 3.200 3.150 3.138 3.168 0.062 10 0 "[ . 1]" 1
stop_
save_
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