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 |
|
|
470599 |
1ao9   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ao9
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 54
_Distance_constraint_stats_list.Viol_count 215
_Distance_constraint_stats_list.Viol_total 57.227
_Distance_constraint_stats_list.Viol_max 0.117
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0074
_Distance_constraint_stats_list.Viol_average_violations_only 0.0222
_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 1.293 0.117 5 0 "[ . 1 ]"
1 2 DA 2.292 0.117 5 0 "[ . 1 ]"
1 3 DG 1.372 0.042 12 0 "[ . 1 ]"
1 4 DA 0.960 0.036 2 0 "[ . 1 ]"
1 5 DG 1.050 0.044 2 0 "[ . 1 ]"
1 6 DA 1.338 0.087 1 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 DG H1' 1 1 DG H8 . 3.800 4.000 3.919 3.917 3.923 . 0 0 "[ . 1 ]" 1
2 1 1 DG H2' 1 1 DG H8 . 2.400 2.800 2.508 2.467 2.535 . 0 0 "[ . 1 ]" 1
3 1 1 DG H2'' 1 1 DG H8 . 3.500 4.500 3.898 3.874 3.928 . 0 0 "[ . 1 ]" 1
4 1 1 DG H3' 1 1 DG H8 . 4.300 5.000 4.454 4.339 4.498 . 0 0 "[ . 1 ]" 1
5 1 1 DG H1' 1 1 DG H4' . 2.900 3.300 2.936 2.894 3.067 0.006 5 0 "[ . 1 ]" 1
6 1 2 DA H1' 1 2 DA H8 . 3.800 4.000 3.929 3.926 3.935 . 0 0 "[ . 1 ]" 1
7 1 2 DA H2' 1 2 DA H8 . 2.300 2.600 2.428 2.385 2.489 . 0 0 "[ . 1 ]" 1
8 1 2 DA H2'' 1 2 DA H8 . 3.500 4.200 3.797 3.716 3.850 . 0 0 "[ . 1 ]" 1
9 1 2 DA H3' 1 2 DA H8 . 4.200 4.600 4.431 4.401 4.491 . 0 0 "[ . 1 ]" 1
10 1 2 DA H1' 1 2 DA H4' . 2.900 3.200 2.870 2.793 2.891 0.107 1 0 "[ . 1 ]" 1
11 1 3 DG H1' 1 3 DG H8 . 3.800 4.000 3.927 3.925 3.930 . 0 0 "[ . 1 ]" 1
12 1 3 DG H2' 1 3 DG H8 . 2.300 2.600 2.454 2.397 2.467 . 0 0 "[ . 1 ]" 1
13 1 3 DG H2'' 1 3 DG H8 . 3.500 4.200 3.807 3.688 3.839 . 0 0 "[ . 1 ]" 1
14 1 3 DG H3' 1 3 DG H8 . 4.200 4.600 4.483 4.370 4.509 . 0 0 "[ . 1 ]" 1
15 1 3 DG H1' 1 3 DG H4' . 2.900 3.300 2.887 2.877 2.899 0.023 4 0 "[ . 1 ]" 1
16 1 4 DA H1' 1 4 DA H8 . 3.800 4.000 3.928 3.916 3.933 . 0 0 "[ . 1 ]" 1
17 1 4 DA H2' 1 4 DA H8 . 2.300 2.600 2.447 2.415 2.472 . 0 0 "[ . 1 ]" 1
18 1 4 DA H2'' 1 4 DA H8 . 3.500 4.200 3.782 3.735 3.805 . 0 0 "[ . 1 ]" 1
19 1 4 DA H3' 1 4 DA H8 . 4.200 4.600 4.532 4.507 4.552 . 0 0 "[ . 1 ]" 1
20 1 4 DA H1' 1 4 DA H4' . 2.900 3.300 2.900 2.890 2.996 0.010 9 0 "[ . 1 ]" 1
21 1 5 DG H1' 1 5 DG H8 . 3.800 4.000 3.923 3.923 3.924 . 0 0 "[ . 1 ]" 1
22 1 5 DG H2' 1 5 DG H8 . 2.400 2.650 2.402 2.398 2.420 0.002 7 0 "[ . 1 ]" 1
23 1 5 DG H2'' 1 5 DG H8 . 3.500 4.200 3.798 3.789 3.804 . 0 0 "[ . 1 ]" 1
24 1 5 DG H3' 1 5 DG H8 . 4.300 4.700 4.421 4.409 4.461 . 0 0 "[ . 1 ]" 1
25 1 5 DG H1' 1 5 DG H4' . 2.800 3.100 3.058 3.051 3.088 . 0 0 "[ . 1 ]" 1
26 1 6 DA H1' 1 6 DA H8 . 3.800 4.000 3.939 3.933 3.941 . 0 0 "[ . 1 ]" 1
27 1 6 DA H2' 1 6 DA H8 . 2.500 2.900 2.475 2.413 2.488 0.087 1 0 "[ . 1 ]" 1
28 1 6 DA H2'' 1 6 DA H8 . 3.500 4.500 3.766 3.687 3.786 . 0 0 "[ . 1 ]" 1
29 1 6 DA H3' 1 6 DA H8 . 4.200 4.600 4.605 4.594 4.607 0.007 6 0 "[ . 1 ]" 1
30 1 6 DA H1' 1 6 DA H4' . 2.900 3.300 2.881 2.879 2.890 0.021 3 0 "[ . 1 ]" 1
31 1 6 DA H1' 1 6 DA H2 . 4.200 5.000 4.458 4.447 4.503 . 0 0 "[ . 1 ]" 1
32 1 1 DG H1' 1 2 DA H8 . 3.500 4.500 3.961 3.889 4.115 . 0 0 "[ . 1 ]" 1
33 1 1 DG H2' 1 2 DA H8 . 3.300 5.000 3.427 3.418 3.440 . 0 0 "[ . 1 ]" 1
34 1 1 DG H2'' 1 2 DA H8 . 2.500 3.200 2.400 2.383 2.470 0.117 5 0 "[ . 1 ]" 1
35 1 1 DG H3' 1 2 DA H8 . 4.300 5.000 5.007 5.005 5.012 0.012 7 0 "[ . 1 ]" 1
36 1 2 DA H1' 1 3 DG H8 . 3.500 4.200 3.757 3.586 3.990 . 0 0 "[ . 1 ]" 1
37 1 2 DA H2' 1 3 DG H8 . 3.300 4.300 3.454 3.416 3.587 . 0 0 "[ . 1 ]" 1
38 1 2 DA H2'' 1 3 DG H8 . 2.400 3.000 2.375 2.365 2.386 0.035 7 0 "[ . 1 ]" 1
39 1 2 DA H3' 1 3 DG H8 . 4.300 5.000 5.026 5.004 5.042 0.042 12 0 "[ . 1 ]" 1
40 1 2 DA H8 1 3 DG H8 . 4.500 5.500 4.507 4.493 4.609 0.007 5 0 "[ . 1 ]" 1
41 1 3 DG H1' 1 4 DA H8 . 3.500 4.500 3.796 3.498 3.865 0.002 2 0 "[ . 1 ]" 1
42 1 3 DG H2' 1 4 DA H8 . 3.300 5.000 3.509 3.461 3.845 . 0 0 "[ . 1 ]" 1
43 1 3 DG H2'' 1 4 DA H8 . 2.400 3.000 2.376 2.370 2.378 0.030 2 0 "[ . 1 ]" 1
44 1 3 DG H3' 1 4 DA H8 . 4.300 5.000 5.023 5.020 5.036 0.036 2 0 "[ . 1 ]" 1
45 1 3 DG H8 1 4 DA H8 . 4.500 5.500 4.607 4.546 4.902 . 0 0 "[ . 1 ]" 1
46 1 4 DA H1' 1 5 DG H8 . 3.500 4.500 3.508 3.499 3.516 0.001 2 0 "[ . 1 ]" 1
47 1 4 DA H2' 1 5 DG H8 . 3.300 5.000 3.990 3.980 4.011 . 0 0 "[ . 1 ]" 1
48 1 4 DA H2'' 1 5 DG H8 . 2.400 3.000 2.388 2.386 2.392 0.014 5 0 "[ . 1 ]" 1
49 1 4 DA H3' 1 5 DG H8 . 4.300 5.000 5.012 4.996 5.015 0.015 5 0 "[ . 1 ]" 1
50 1 4 DA H8 1 5 DG H8 . 4.500 5.500 5.343 5.269 5.425 . 0 0 "[ . 1 ]" 1
51 1 5 DG H1' 1 6 DA H8 . 3.500 4.500 3.935 3.923 3.956 . 0 0 "[ . 1 ]" 1
52 1 5 DG H2' 1 6 DA H8 . 3.300 5.000 3.394 3.373 3.491 . 0 0 "[ . 1 ]" 1
53 1 5 DG H2'' 1 6 DA H8 . 2.500 3.000 2.465 2.456 2.467 0.044 2 0 "[ . 1 ]" 1
54 1 5 DG H3' 1 6 DA H8 . 4.300 5.000 5.026 5.024 5.032 0.032 2 0 "[ . 1 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 3.644
_Distance_constraint_stats_list.Viol_max 0.033
_Distance_constraint_stats_list.Viol_rms 0.0123
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0084
_Distance_constraint_stats_list.Viol_average_violations_only 0.0253
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 3 DG 0.000 0.000 . 0 "[ . 1 ]"
1 4 DA 0.304 0.033 2 0 "[ . 1 ]"
1 5 DG 0.304 0.033 2 0 "[ . 1 ]"
1 6 DA 0.000 0.000 . 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 5 DG H1 1 6 DA H2 . 3.400 4.000 3.515 3.476 3.535 . 0 0 "[ . 1 ]" 2
2 1 4 DA H2 1 5 DG H1 . 3.400 4.000 4.025 4.024 4.033 0.033 2 0 "[ . 1 ]" 2
3 1 3 DG H1 1 4 DA H2 . 3.400 4.000 3.613 3.518 3.924 . 0 0 "[ . 1 ]" 2
stop_
save_
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