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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451655 |
2rpf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rpf
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 58
_Distance_constraint_stats_list.Viol_count 495
_Distance_constraint_stats_list.Viol_total 1407.875
_Distance_constraint_stats_list.Viol_max 1.025
_Distance_constraint_stats_list.Viol_rms 0.2281
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2427
_Distance_constraint_stats_list.Viol_average_violations_only 0.2844
_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 34.494 1.025 3 10 [**+****-**]
1 2 DA 69.965 1.025 3 10 [-*+*******]
1 3 DC 73.606 0.799 9 10 [-*******+*]
1 4 DG 17.643 0.494 2 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 DT H1' 1 1 DT H3' 4.200 4.000 4.400 4.048 4.042 4.051 . 0 0 "[ . 1]" 1
2 1 1 DT H1' 1 1 DT H4' 3.100 2.900 3.300 2.862 2.857 2.865 0.043 7 0 "[ . 1]" 1
3 1 1 DT H1' 1 1 DT H6 . 3.000 3.100 3.530 3.526 3.534 0.434 10 0 "[ . 1]" 1
4 1 1 DT H2' 1 1 DT H2'' 2.300 2.100 2.500 1.860 1.859 1.861 0.241 3 0 "[ . 1]" 1
5 1 1 DT Q2' 1 1 DT H3' . 3.000 3.000 2.288 2.288 2.289 0.712 8 10 [***-***+**] 1
6 1 1 DT Q2' 1 1 DT H4' 3.500 3.300 3.500 3.341 3.334 3.349 . 0 0 "[ . 1]" 1
7 1 1 DT H3' 1 1 DT H4' 2.900 2.800 3.100 2.947 2.942 2.950 . 0 0 "[ . 1]" 1
8 1 1 DT H3' 1 1 DT H5' 3.300 3.100 3.500 3.522 3.519 3.524 0.024 2 0 "[ . 1]" 1
9 1 1 DT H3' 1 1 DT H6 . 3.700 3.700 3.669 3.656 3.693 0.044 10 0 "[ . 1]" 1
10 1 1 DT H4' 1 1 DT H5' 3.000 2.800 3.000 2.483 2.477 2.488 0.323 3 0 "[ . 1]" 1
11 1 1 DT H4' 1 1 DT H6 . 3.900 4.000 4.260 4.249 4.270 0.270 10 0 "[ . 1]" 1
12 1 1 DT H6 1 1 DT M7 3.100 3.000 3.300 2.359 2.261 2.420 0.739 7 10 [******+-**] 1
13 1 1 DT M7 1 2 DA H2 5.400 5.200 5.600 4.441 4.175 4.572 1.025 3 10 [**+******-] 1
14 1 2 DA H1' 1 2 DA H3' 3.600 3.400 3.700 3.907 3.904 3.910 0.210 10 0 "[ . 1]" 1
15 1 2 DA H1' 1 2 DA H4' 3.000 2.800 3.200 3.268 3.259 3.279 0.079 10 0 "[ . 1]" 1
16 1 2 DA H1' 1 2 DA H8 . 3.200 3.200 3.721 3.719 3.723 0.523 2 10 [*+-*******] 1
17 1 2 DA H1' 1 3 DC Q5' . 3.700 3.800 3.451 3.432 3.466 0.268 7 0 "[ . 1]" 1
18 1 2 DA Q2' 1 2 DA H3' . 2.600 2.700 2.196 2.195 2.197 0.405 8 0 "[ . 1]" 1
19 1 2 DA Q2' 1 3 DC H5 . 4.100 4.200 3.308 3.301 3.315 0.799 9 10 [******-*+*] 1
20 1 2 DA Q2' 1 3 DC Q5' . 4.000 4.100 3.380 3.369 3.391 0.631 9 10 [-*******+*] 1
21 1 2 DA H3' 1 2 DA H4' 2.600 2.500 2.800 2.779 2.775 2.782 . 0 0 "[ . 1]" 1
22 1 2 DA H3' 1 2 DA H5' 3.400 3.200 3.600 3.466 3.459 3.470 . 0 0 "[ . 1]" 1
23 1 2 DA H3' 1 3 DC Q2' 4.300 4.100 4.500 5.059 5.048 5.065 0.565 8 10 [**-****+**] 1
24 1 2 DA H3' 1 3 DC H5 3.900 3.900 4.100 3.579 3.569 3.585 0.331 3 0 "[ . 1]" 1
25 1 2 DA H3' 1 3 DC Q5' 3.000 2.800 3.200 3.726 3.713 3.742 0.542 9 10 [-*******+*] 1
26 1 2 DA H3' 1 3 DC H6 3.500 3.500 3.700 3.241 3.235 3.245 0.265 7 0 "[ . 1]" 1
27 1 2 DA H4' 1 2 DA H5' 2.700 2.500 2.900 2.480 2.468 2.493 0.032 1 0 "[ . 1]" 1
28 1 2 DA H4' 1 2 DA H8 4.100 3.900 4.300 4.691 4.672 4.703 0.403 7 0 "[ . 1]" 1
29 1 2 DA H4' 1 3 DC Q5' 2.700 2.500 2.900 2.200 2.182 2.224 0.318 1 0 "[ . 1]" 1
30 1 2 DA H4' 1 3 DC H6 . 4.400 4.400 4.794 4.789 4.797 0.397 8 0 "[ . 1]" 1
31 1 2 DA H5' 1 2 DA H8 4.100 3.900 4.300 4.336 4.318 4.359 0.059 10 0 "[ . 1]" 1
32 1 2 DA H8 1 3 DC H5 . 4.500 4.500 5.071 5.050 5.092 0.592 3 10 [**+******-] 1
33 1 3 DC H1' 1 3 DC H3' 3.800 3.600 3.800 3.924 3.923 3.926 0.126 2 0 "[ . 1]" 1
34 1 3 DC H1' 1 3 DC H4' 2.900 2.700 3.100 2.820 2.807 2.829 . 0 0 "[ . 1]" 1
35 1 3 DC H1' 1 3 DC H6 3.200 3.100 3.400 3.624 3.622 3.626 0.226 6 0 "[ . 1]" 1
36 1 3 DC H1' 1 4 DG H5' 3.800 3.600 4.000 4.044 4.026 4.069 0.069 9 0 "[ . 1]" 1
37 1 3 DC H2' 1 3 DC H2'' 2.200 . 2.300 1.779 1.777 1.781 0.223 9 0 "[ . 1]" 1
38 1 3 DC Q2' 1 3 DC H3' . 2.800 2.800 2.201 2.195 2.211 0.605 7 10 [******+-**] 1
39 1 3 DC Q2' 1 3 DC H4' 3.200 3.000 3.300 2.904 2.873 2.918 0.127 8 0 "[ . 1]" 1
40 1 3 DC Q2' 1 4 DG H5' 3.200 3.200 3.400 3.101 3.007 3.144 0.193 9 0 "[ . 1]" 1
41 1 3 DC H3' 1 3 DC H4' 2.600 2.500 2.800 2.930 2.929 2.933 0.133 8 0 "[ . 1]" 1
42 1 3 DC H3' 1 3 DC H5 4.300 4.100 4.500 5.093 5.066 5.114 0.614 3 10 [**+****-**] 1
43 1 3 DC H3' 1 3 DC Q5' . 3.000 3.100 2.882 2.879 2.885 0.121 3 0 "[ . 1]" 1
44 1 3 DC H3' 1 3 DC H6 . 3.000 3.100 2.680 2.654 2.697 0.346 8 0 "[ . 1]" 1
45 1 3 DC H4' 1 3 DC Q5' 2.600 2.400 2.800 2.197 2.195 2.200 0.205 10 0 "[ . 1]" 1
46 1 3 DC H5 1 3 DC H6 2.500 2.300 2.600 2.489 2.487 2.491 . 0 0 "[ . 1]" 1
47 1 4 DG H1' 1 4 DG H2' . 3.100 3.200 2.945 2.942 2.952 0.158 2 0 "[ . 1]" 1
48 1 4 DG H1' 1 4 DG H2'' 2.700 2.500 2.700 2.300 2.297 2.303 0.203 2 0 "[ . 1]" 1
49 1 4 DG H1' 1 4 DG H3' 3.900 3.700 3.900 4.017 3.996 4.024 0.124 10 0 "[ . 1]" 1
50 1 4 DG H1' 1 4 DG H4' 3.000 2.800 3.200 3.170 3.057 3.214 0.014 7 0 "[ . 1]" 1
51 1 4 DG H1' 1 4 DG H8 . 3.200 3.200 3.690 3.684 3.694 0.494 2 0 "[ . 1]" 1
52 1 4 DG H2' 1 4 DG H2'' 2.100 . 2.300 1.800 1.799 1.801 0.201 2 0 "[ . 1]" 1
53 1 4 DG H2' 1 4 DG H3' 2.700 2.600 2.900 2.343 2.338 2.350 0.262 7 0 "[ . 1]" 1
54 1 4 DG H2' 1 4 DG H4' 3.700 3.500 3.900 3.990 3.961 4.001 0.101 7 0 "[ . 1]" 1
55 1 4 DG H2'' 1 4 DG H3' 3.200 3.000 3.400 2.945 2.937 2.960 0.063 2 0 "[ . 1]" 1
56 1 4 DG H2'' 1 4 DG H4' 3.400 3.200 3.500 3.449 3.346 3.498 . 0 0 "[ . 1]" 1
57 1 4 DG H3' 1 4 DG H4' 2.700 2.600 2.900 2.928 2.919 2.951 0.051 8 0 "[ . 1]" 1
58 1 4 DG H3' 1 4 DG H8 . 3.300 3.300 3.277 3.225 3.309 0.075 9 0 "[ . 1]" 1
stop_
save_
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