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 |
|
|
632145 |
5zaz   |
36165 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5zaz
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 50
_Distance_constraint_stats_list.Viol_count 972
_Distance_constraint_stats_list.Viol_total 4258.954
_Distance_constraint_stats_list.Viol_max 0.516
_Distance_constraint_stats_list.Viol_rms 0.1127
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2129
_Distance_constraint_stats_list.Viol_average_violations_only 0.2191
_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 14 ILE 16.674 0.493 20 0 "[ . 1 . 2]"
1 15 ALA 3.659 0.425 7 0 "[ . 1 . 2]"
1 16 ALA 13.273 0.428 16 0 "[ . 1 . 2]"
1 17 ILE 6.940 0.462 17 0 "[ . 1 . 2]"
1 18 VAL 34.946 0.516 7 2 "[ . + 1 . -2]"
1 19 GLY 11.786 0.425 7 0 "[ . 1 . 2]"
1 20 GLY 22.399 0.428 16 0 "[ . 1 . 2]"
1 21 THR 17.291 0.462 17 0 "[ . 1 . 2]"
1 22 VAL 27.821 0.516 7 2 "[ . + 1 . -2]"
1 23 ALA 16.154 0.265 19 0 "[ . 1 . 2]"
1 24 GLY 17.131 0.276 7 0 "[ . 1 . 2]"
1 25 ILE 18.351 0.321 18 0 "[ . 1 . 2]"
1 26 VAL 13.809 0.276 15 0 "[ . 1 . 2]"
1 27 LEU 17.161 0.268 9 0 "[ . 1 . 2]"
1 28 ILE 16.918 0.276 17 0 "[ . 1 . 2]"
1 29 GLY 16.443 0.291 9 0 "[ . 1 . 2]"
1 30 ILE 15.291 0.326 16 0 "[ . 1 . 2]"
1 31 LEU 19.032 0.411 16 0 "[ . 1 . 2]"
1 32 LEU 11.838 0.354 16 0 "[ . 1 . 2]"
1 33 LEU 12.373 0.291 9 0 "[ . 1 . 2]"
1 34 VAL 20.061 0.326 16 0 "[ . 1 . 2]"
1 35 ILE 17.593 0.411 16 0 "[ . 1 . 2]"
1 36 TRP 12.846 0.354 16 0 "[ . 1 . 2]"
1 37 LYS 9.330 0.299 18 0 "[ . 1 . 2]"
1 38 ALA 11.395 0.265 8 0 "[ . 1 . 2]"
1 39 LEU 7.695 0.277 18 0 "[ . 1 . 2]"
1 40 ILE 9.921 0.309 8 0 "[ . 1 . 2]"
1 41 HIS 5.401 0.299 18 0 "[ . 1 . 2]"
1 42 LEU 2.365 0.150 19 0 "[ . 1 . 2]"
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 14 ILE O 1 18 VAL H . . 1.800 2.179 1.872 2.221 0.421 4 0 "[ . 1 . 2]" 1
2 1 14 ILE O 1 18 VAL N . . 2.700 3.154 2.844 3.193 0.493 20 0 "[ . 1 . 2]" 1
3 1 15 ALA O 1 19 GLY H . . 1.800 1.876 1.796 2.212 0.412 7 0 "[ . 1 . 2]" 1
4 1 15 ALA O 1 19 GLY N . . 2.700 2.805 2.746 3.125 0.425 7 0 "[ . 1 . 2]" 1
5 1 16 ALA O 1 20 GLY H . . 1.800 2.138 1.823 2.215 0.415 19 0 "[ . 1 . 2]" 1
6 1 16 ALA O 1 20 GLY N . . 2.700 3.025 2.747 3.128 0.428 16 0 "[ . 1 . 2]" 1
7 1 17 ILE O 1 21 THR H . . 1.800 1.953 1.802 2.217 0.417 10 0 "[ . 1 . 2]" 1
8 1 17 ILE O 1 21 THR N . . 2.700 2.894 2.748 3.162 0.462 17 0 "[ . 1 . 2]" 1
9 1 18 VAL O 1 22 VAL H . . 1.800 2.221 2.203 2.273 0.473 19 0 "[ . 1 . 2]" 1
10 1 18 VAL O 1 22 VAL N . . 2.700 3.193 3.177 3.216 0.516 7 2 "[ . + 1 . -2]" 1
11 1 19 GLY O 1 23 ALA H . . 1.800 2.013 1.967 2.065 0.265 19 0 "[ . 1 . 2]" 1
12 1 19 GLY O 1 23 ALA N . . 2.700 2.894 2.872 2.915 0.215 19 0 "[ . 1 . 2]" 1
13 1 20 GLY O 1 24 GLY H . . 1.800 2.013 2.006 2.035 0.235 7 0 "[ . 1 . 2]" 1
14 1 20 GLY O 1 24 GLY N . . 2.700 2.943 2.903 2.976 0.276 7 0 "[ . 1 . 2]" 1
15 1 21 THR O 1 25 ILE H . . 1.800 2.023 2.006 2.061 0.261 18 0 "[ . 1 . 2]" 1
16 1 21 THR O 1 25 ILE N . . 2.700 2.995 2.970 3.021 0.321 18 0 "[ . 1 . 2]" 1
17 1 22 VAL O 1 26 VAL H . . 1.800 2.018 2.008 2.033 0.233 7 0 "[ . 1 . 2]" 1
18 1 22 VAL O 1 26 VAL N . . 2.700 2.960 2.947 2.976 0.276 15 0 "[ . 1 . 2]" 1
19 1 23 ALA O 1 27 LEU H . . 1.800 2.002 1.918 2.027 0.227 18 0 "[ . 1 . 2]" 1
20 1 23 ALA O 1 27 LEU N . . 2.700 2.899 2.749 2.954 0.254 11 0 "[ . 1 . 2]" 1
21 1 24 GLY O 1 28 ILE H . . 1.800 1.974 1.799 2.010 0.210 7 0 "[ . 1 . 2]" 1
22 1 24 GLY O 1 28 ILE N . . 2.700 2.926 2.766 2.976 0.276 17 0 "[ . 1 . 2]" 1
23 1 25 ILE O 1 29 GLY H . . 1.800 2.010 1.998 2.021 0.221 10 0 "[ . 1 . 2]" 1
24 1 25 ILE O 1 29 GLY N . . 2.700 2.890 2.788 2.946 0.246 8 0 "[ . 1 . 2]" 1
25 1 26 VAL O 1 30 ILE H . . 1.800 1.870 1.798 1.956 0.156 1 0 "[ . 1 . 2]" 1
26 1 26 VAL O 1 30 ILE N . . 2.700 2.843 2.774 2.931 0.231 1 0 "[ . 1 . 2]" 1
27 1 27 LEU O 1 31 LEU H . . 1.800 2.030 2.011 2.068 0.268 9 0 "[ . 1 . 2]" 1
28 1 27 LEU O 1 31 LEU N . . 2.700 2.926 2.904 2.945 0.245 13 0 "[ . 1 . 2]" 1
29 1 28 ILE O 1 32 LEU H . . 1.800 2.008 1.998 2.017 0.217 8 0 "[ . 1 . 2]" 1
30 1 28 ILE O 1 32 LEU N . . 2.700 2.938 2.853 2.972 0.272 15 0 "[ . 1 . 2]" 1
31 1 29 GLY O 1 33 LEU H . . 1.800 2.044 2.032 2.078 0.278 3 0 "[ . 1 . 2]" 1
32 1 29 GLY O 1 33 LEU N . . 2.700 2.878 2.841 2.991 0.291 9 0 "[ . 1 . 2]" 1
33 1 30 ILE O 1 34 VAL H . . 1.800 2.039 2.031 2.069 0.269 16 0 "[ . 1 . 2]" 1
34 1 30 ILE O 1 34 VAL N . . 2.700 3.012 2.997 3.026 0.326 16 0 "[ . 1 . 2]" 1
35 1 31 LEU O 1 35 ILE H . . 1.800 2.043 2.017 2.185 0.385 16 0 "[ . 1 . 2]" 1
36 1 31 LEU O 1 35 ILE N . . 2.700 2.952 2.909 3.111 0.411 16 0 "[ . 1 . 2]" 1
37 1 32 LEU O 1 36 TRP H . . 1.800 1.877 1.795 2.154 0.354 16 0 "[ . 1 . 2]" 1
38 1 32 LEU O 1 36 TRP N . . 2.700 2.769 2.727 2.985 0.285 18 0 "[ . 1 . 2]" 1
39 1 33 LEU O 1 37 LYS H . . 1.800 1.874 1.795 2.005 0.205 3 0 "[ . 1 . 2]" 1
40 1 33 LEU O 1 37 LYS N . . 2.700 2.822 2.745 2.930 0.230 3 0 "[ . 1 . 2]" 1
41 1 34 VAL O 1 38 ALA H . . 1.800 2.027 2.015 2.061 0.261 18 0 "[ . 1 . 2]" 1
42 1 34 VAL O 1 38 ALA N . . 2.700 2.925 2.895 2.965 0.265 8 0 "[ . 1 . 2]" 1
43 1 35 ILE O 1 39 LEU H . . 1.800 2.011 1.958 2.051 0.251 18 0 "[ . 1 . 2]" 1
44 1 35 ILE O 1 39 LEU N . . 2.700 2.874 2.849 2.977 0.277 18 0 "[ . 1 . 2]" 1
45 1 36 TRP O 1 40 ILE H . . 1.800 2.018 2.004 2.043 0.243 8 0 "[ . 1 . 2]" 1
46 1 36 TRP O 1 40 ILE N . . 2.700 2.978 2.957 3.009 0.309 8 0 "[ . 1 . 2]" 1
47 1 37 LYS O 1 41 HIS H . . 1.800 1.987 1.922 2.099 0.299 18 0 "[ . 1 . 2]" 1
48 1 37 LYS O 1 41 HIS N . . 2.700 2.783 2.742 2.840 0.140 18 0 "[ . 1 . 2]" 1
49 1 38 ALA O 1 42 LEU H . . 1.800 1.834 1.795 1.904 0.104 19 0 "[ . 1 . 2]" 1
50 1 38 ALA O 1 42 LEU N . . 2.700 2.783 2.746 2.850 0.150 19 0 "[ . 1 . 2]" 1
stop_
save_
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