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 |
|
|
640706 |
6ed9   |
30506 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ed9
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 29
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DG 0.000 0.000 . 0 "[ . 1]"
1 3 DG 0.000 0.000 . 0 "[ . 1]"
1 4 DG 0.000 0.000 . 0 "[ . 1]"
1 5 DC 0.000 0.000 . 0 "[ . 1]"
1 7 DG 0.000 0.000 . 0 "[ . 1]"
1 8 DG 0.000 0.000 . 0 "[ . 1]"
1 9 DA 0.000 0.000 . 0 "[ . 1]"
2 1 DT 0.000 0.000 . 0 "[ . 1]"
2 2 DC 0.000 0.000 . 0 "[ . 1]"
2 3 DC 0.000 0.000 . 0 "[ . 1]"
2 4 DC 0.000 0.000 . 0 "[ . 1]"
2 5 DG 0.000 0.000 . 0 "[ . 1]"
2 6 DC 0.000 0.000 . 0 "[ . 1]"
2 7 DC 0.000 0.000 . 0 "[ . 1]"
2 8 DC 0.000 0.000 . 0 "[ . 1]"
2 9 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 1 DT H1' 1 1 DT H2' . . 10.300 3.036 3.029 3.049 . 0 0 "[ . 1]" 1
2 1 2 DG H1' 1 2 DG H2'' . . 7.700 2.380 2.270 2.419 . 0 0 "[ . 1]" 1
3 1 3 DG H1' 1 3 DG H2'' . . 6.400 2.407 2.376 2.431 . 0 0 "[ . 1]" 1
4 1 4 DG H1' 1 4 DG H2'' . . 5.600 2.387 2.331 2.408 . 0 0 "[ . 1]" 1
5 1 5 DC H1' 1 5 DC H2' . . 9.400 3.034 2.984 3.054 . 0 0 "[ . 1]" 1
6 1 5 DC H1' 1 5 DC H2'' . . 8.100 2.365 2.252 2.425 . 0 0 "[ . 1]" 1
7 1 7 DG H1' 1 7 DG H2' . . 10.700 3.011 2.736 3.050 . 0 0 "[ . 1]" 1
8 1 7 DG H1' 1 7 DG H2'' . . 6.400 2.391 2.306 2.426 . 0 0 "[ . 1]" 1
9 1 8 DG H1' 1 8 DG H2' . . 10.200 2.941 2.740 3.043 . 0 0 "[ . 1]" 1
10 1 8 DG H1' 1 8 DG H2'' . . 6.800 2.284 2.246 2.395 . 0 0 "[ . 1]" 1
11 1 9 DA H1' 1 9 DA H2' . . 8.100 2.854 2.769 3.049 . 0 0 "[ . 1]" 1
12 1 9 DA H1' 1 9 DA H2'' . . 7.600 2.317 2.289 2.410 . 0 0 "[ . 1]" 1
13 2 9 DA H1' 2 9 DA H2' . . 8.100 2.863 2.776 3.051 . 0 0 "[ . 1]" 1
14 2 9 DA H1' 2 9 DA H2'' . . 7.200 2.316 2.268 2.418 . 0 0 "[ . 1]" 1
15 2 8 DC H1' 2 8 DC H2' . . 8.100 2.948 2.832 3.044 . 0 0 "[ . 1]" 1
16 2 8 DC H1' 2 8 DC H2'' . . 9.800 2.291 2.238 2.373 . 0 0 "[ . 1]" 1
17 2 7 DC H1' 2 7 DC H2' . . 8.100 2.873 2.729 3.045 . 0 0 "[ . 1]" 1
18 2 7 DC H1' 2 7 DC H2'' . . 11.100 2.315 2.261 2.392 . 0 0 "[ . 1]" 1
19 2 6 DC H1' 2 6 DC H2' . . 8.100 2.993 2.832 3.059 . 0 0 "[ . 1]" 1
20 2 6 DC H1' 2 6 DC H2'' . . 8.500 2.318 2.231 2.414 . 0 0 "[ . 1]" 1
21 2 5 DG H1' 2 5 DG H2'' . . 5.900 2.354 2.281 2.412 . 0 0 "[ . 1]" 1
22 2 4 DC H1' 2 4 DC H2' . . 8.100 3.030 3.001 3.053 . 0 0 "[ . 1]" 1
23 2 4 DC H1' 2 4 DC H2'' . . 9.000 2.361 2.303 2.423 . 0 0 "[ . 1]" 1
24 2 3 DC H1' 2 3 DC H2' . . 9.800 3.046 3.040 3.050 . 0 0 "[ . 1]" 1
25 2 3 DC H1' 2 3 DC H2'' . . 10.700 2.401 2.374 2.428 . 0 0 "[ . 1]" 1
26 2 2 DC H1' 2 2 DC H2' . . 10.200 3.038 3.004 3.048 . 0 0 "[ . 1]" 1
27 2 2 DC H1' 2 2 DC H2'' . . 6.400 2.369 2.286 2.415 . 0 0 "[ . 1]" 1
28 2 1 DT H1' 2 1 DT H2' . . 8.500 3.028 3.023 3.041 . 0 0 "[ . 1]" 1
29 2 1 DT H1' 2 1 DT H2'' . . 8.500 2.338 2.326 2.379 . 0 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 50
_Distance_constraint_stats_list.Viol_count 494
_Distance_constraint_stats_list.Viol_total 681.190
_Distance_constraint_stats_list.Viol_max 0.297
_Distance_constraint_stats_list.Viol_rms 0.0699
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1362
_Distance_constraint_stats_list.Viol_average_violations_only 0.1379
_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 1 DT 6.880 0.297 8 0 "[ . 1]"
1 2 DG 7.504 0.236 8 0 "[ . 1]"
1 3 DG 8.028 0.239 9 0 "[ . 1]"
1 4 DG 7.420 0.233 7 0 "[ . 1]"
1 5 DC 7.830 0.249 1 0 "[ . 1]"
1 6 DG 7.905 0.263 6 0 "[ . 1]"
1 7 DG 7.508 0.238 9 0 "[ . 1]"
1 8 DG 8.165 0.244 5 0 "[ . 1]"
1 9 DA 6.878 0.259 10 0 "[ . 1]"
2 1 DT 6.878 0.259 10 0 "[ . 1]"
2 2 DC 8.165 0.244 5 0 "[ . 1]"
2 3 DC 7.508 0.238 9 0 "[ . 1]"
2 4 DC 7.905 0.263 6 0 "[ . 1]"
2 5 DG 7.830 0.249 1 0 "[ . 1]"
2 6 DC 7.420 0.233 7 0 "[ . 1]"
2 7 DC 8.028 0.239 9 0 "[ . 1]"
2 8 DC 7.504 0.236 8 0 "[ . 1]"
2 9 DA 6.880 0.297 8 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 H3 2 9 DA N1 . . 1.800 1.955 1.897 1.988 0.188 7 0 "[ . 1]" 2
2 1 1 DT N3 2 9 DA N1 . . 2.700 2.952 2.905 2.986 0.286 7 0 "[ . 1]" 2
3 1 1 DT O4 2 9 DA H61 . . 1.800 1.889 1.854 2.009 0.209 8 0 "[ . 1]" 2
4 1 1 DT O4 2 9 DA N6 . . 2.700 2.893 2.860 2.997 0.297 8 0 "[ . 1]" 2
5 1 2 DG H21 2 8 DC O2 . . 1.800 1.814 1.803 1.834 0.034 4 0 "[ . 1]" 2
6 1 2 DG N2 2 8 DC O2 . . 2.700 2.819 2.808 2.842 0.142 4 0 "[ . 1]" 2
7 1 2 DG H1 2 8 DC N3 . . 1.800 1.918 1.896 1.932 0.132 8 0 "[ . 1]" 2
8 1 2 DG N1 2 8 DC N3 . . 2.700 2.921 2.895 2.936 0.236 8 0 "[ . 1]" 2
9 1 2 DG O6 2 8 DC H41 . . 1.800 1.885 1.873 1.900 0.100 10 0 "[ . 1]" 2
10 1 2 DG O6 2 8 DC N4 . . 2.700 2.894 2.882 2.910 0.210 10 0 "[ . 1]" 2
11 1 3 DG H21 2 7 DC O2 . . 1.800 1.826 1.799 1.850 0.050 2 0 "[ . 1]" 2
12 1 3 DG N2 2 7 DC O2 . . 2.700 2.830 2.801 2.857 0.157 2 0 "[ . 1]" 2
13 1 3 DG H1 2 7 DC N3 . . 1.800 1.929 1.917 1.941 0.141 9 0 "[ . 1]" 2
14 1 3 DG N1 2 7 DC N3 . . 2.700 2.928 2.917 2.939 0.239 9 0 "[ . 1]" 2
15 1 3 DG O6 2 7 DC H41 . . 1.800 1.891 1.870 1.921 0.121 4 0 "[ . 1]" 2
16 1 3 DG O6 2 7 DC N4 . . 2.700 2.899 2.879 2.927 0.227 4 0 "[ . 1]" 2
17 1 4 DG H21 2 6 DC O2 . . 1.800 1.808 1.790 1.827 0.027 9 0 "[ . 1]" 2
18 1 4 DG N2 2 6 DC O2 . . 2.700 2.810 2.789 2.834 0.134 9 0 "[ . 1]" 2
19 1 4 DG H1 2 6 DC N3 . . 1.800 1.923 1.899 1.940 0.140 5 0 "[ . 1]" 2
20 1 4 DG N1 2 6 DC N3 . . 2.700 2.920 2.895 2.933 0.233 7 0 "[ . 1]" 2
21 1 4 DG O6 2 6 DC H41 . . 1.800 1.887 1.854 1.926 0.126 8 0 "[ . 1]" 2
22 1 4 DG O6 2 6 DC N4 . . 2.700 2.892 2.864 2.930 0.230 8 0 "[ . 1]" 2
23 1 5 DC O2 2 5 DG H21 . . 1.800 1.834 1.794 1.866 0.066 6 0 "[ . 1]" 2
24 1 5 DC O2 2 5 DG N2 . . 2.700 2.839 2.803 2.871 0.171 6 0 "[ . 1]" 2
25 1 5 DC N3 2 5 DG H1 . . 1.800 1.934 1.902 1.950 0.150 1 0 "[ . 1]" 2
26 1 5 DC N3 2 5 DG N1 . . 2.700 2.933 2.905 2.949 0.249 1 0 "[ . 1]" 2
27 1 5 DC H41 2 5 DG O6 . . 1.800 1.868 1.838 1.897 0.097 8 0 "[ . 1]" 2
28 1 5 DC N4 2 5 DG O6 . . 2.700 2.875 2.847 2.908 0.208 8 0 "[ . 1]" 2
29 1 6 DG H21 2 4 DC O2 . . 1.800 1.828 1.799 1.848 0.048 2 0 "[ . 1]" 2
30 1 6 DG N2 2 4 DC O2 . . 2.700 2.833 2.805 2.853 0.153 5 0 "[ . 1]" 2
31 1 6 DG H1 2 4 DC N3 . . 1.800 1.915 1.897 1.934 0.134 8 0 "[ . 1]" 2
32 1 6 DG N1 2 4 DC N3 . . 2.700 2.917 2.896 2.937 0.237 8 0 "[ . 1]" 2
33 1 6 DG O6 2 4 DC H41 . . 1.800 1.895 1.848 1.957 0.157 6 0 "[ . 1]" 2
34 1 6 DG O6 2 4 DC N4 . . 2.700 2.902 2.857 2.963 0.263 6 0 "[ . 1]" 2
35 1 7 DG H21 2 3 DC O2 . . 1.800 1.814 1.797 1.829 0.029 6 0 "[ . 1]" 2
36 1 7 DG N2 2 3 DC O2 . . 2.700 2.815 2.794 2.828 0.128 6 0 "[ . 1]" 2
37 1 7 DG H1 2 3 DC N3 . . 1.800 1.926 1.909 1.940 0.140 9 0 "[ . 1]" 2
38 1 7 DG N1 2 3 DC N3 . . 2.700 2.923 2.910 2.938 0.238 9 0 "[ . 1]" 2
39 1 7 DG O6 2 3 DC H41 . . 1.800 1.882 1.865 1.912 0.112 2 0 "[ . 1]" 2
40 1 7 DG O6 2 3 DC N4 . . 2.700 2.889 2.870 2.917 0.217 2 0 "[ . 1]" 2
41 1 8 DG H21 2 2 DC O2 . . 1.800 1.832 1.808 1.905 0.105 3 0 "[ . 1]" 2
42 1 8 DG N2 2 2 DC O2 . . 2.700 2.836 2.811 2.907 0.207 3 0 "[ . 1]" 2
43 1 8 DG H1 2 2 DC N3 . . 1.800 1.926 1.915 1.946 0.146 5 0 "[ . 1]" 2
44 1 8 DG N1 2 2 DC N3 . . 2.700 2.927 2.918 2.944 0.244 5 0 "[ . 1]" 2
45 1 8 DG O6 2 2 DC H41 . . 1.800 1.894 1.863 1.915 0.115 9 0 "[ . 1]" 2
46 1 8 DG O6 2 2 DC N4 . . 2.700 2.902 2.870 2.923 0.223 9 0 "[ . 1]" 2
47 1 9 DA N1 2 1 DT H3 . . 1.800 1.944 1.908 1.957 0.157 8 0 "[ . 1]" 2
48 1 9 DA N1 2 1 DT N3 . . 2.700 2.945 2.916 2.958 0.258 4 0 "[ . 1]" 2
49 1 9 DA H61 2 1 DT O4 . . 1.800 1.896 1.880 1.952 0.152 10 0 "[ . 1]" 2
50 1 9 DA N6 2 1 DT O4 . . 2.700 2.904 2.888 2.959 0.259 10 0 "[ . 1]" 2
stop_
save_
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