NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598168 |
2mx7   |
25395 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mx7
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 191
_Distance_constraint_stats_list.Viol_total 105.497
_Distance_constraint_stats_list.Viol_max 0.252
_Distance_constraint_stats_list.Viol_rms 0.0359
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0179
_Distance_constraint_stats_list.Viol_average_violations_only 0.0552
_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 24 PRO 0.024 0.014 1 0 "[ . 1]"
1 25 ASP 0.117 0.040 1 0 "[ . 1]"
1 26 ALA 0.036 0.036 4 0 "[ . 1]"
1 27 TYR 0.064 0.033 6 0 "[ . 1]"
1 28 LYS 0.842 0.127 5 0 "[ . 1]"
1 29 LYS 0.762 0.084 2 0 "[ . 1]"
1 30 ILE 1.413 0.176 2 0 "[ . 1]"
1 31 LEU 0.064 0.033 6 0 "[ . 1]"
1 32 GLU 0.818 0.127 5 0 "[ . 1]"
1 33 THR 0.644 0.084 2 0 "[ . 1]"
1 34 THR 1.377 0.176 2 0 "[ . 1]"
1 42 THR 0.183 0.053 9 0 "[ . 1]"
1 44 LYS 1.119 0.139 3 0 "[ . 1]"
1 45 LEU 0.132 0.037 4 0 "[ . 1]"
1 46 TYR 0.475 0.062 8 0 "[ . 1]"
1 47 PRO 0.018 0.016 7 0 "[ . 1]"
1 48 ILE 1.262 0.139 3 0 "[ . 1]"
1 49 LEU 0.132 0.037 4 0 "[ . 1]"
1 50 MET 0.292 0.062 8 0 "[ . 1]"
1 51 SER 0.018 0.016 7 0 "[ . 1]"
1 52 SER 0.143 0.062 10 0 "[ . 1]"
1 56 ARG 0.268 0.053 1 0 "[ . 1]"
1 57 GLU 0.029 0.029 5 0 "[ . 1]"
1 58 THR 1.020 0.093 6 0 "[ . 1]"
1 59 LEU 1.054 0.144 8 0 "[ . 1]"
1 60 GLY 1.755 0.252 1 0 "[ . 1]"
1 61 GLN 0.198 0.051 7 0 "[ . 1]"
1 62 ILE 1.020 0.093 6 0 "[ . 1]"
1 63 TRP 1.054 0.144 8 0 "[ . 1]"
1 64 ALA 1.486 0.252 1 0 "[ . 1]"
1 65 LEU 0.169 0.051 7 0 "[ . 1]"
1 76 LYS 0.285 0.077 9 0 "[ . 1]"
1 77 GLU 0.594 0.116 2 0 "[ . 1]"
1 78 GLU 0.199 0.070 4 0 "[ . 1]"
1 79 LEU 0.180 0.067 4 0 "[ . 1]"
1 80 TYR 0.406 0.121 10 0 "[ . 1]"
1 81 THR 0.659 0.116 2 0 "[ . 1]"
1 82 VAL 0.199 0.070 4 0 "[ . 1]"
1 83 LEU 0.185 0.067 4 0 "[ . 1]"
1 84 ALA 0.121 0.121 10 0 "[ . 1]"
1 85 MET 0.136 0.049 3 0 "[ . 1]"
1 86 ILE 0.035 0.027 5 0 "[ . 1]"
1 87 ALA 0.006 0.006 10 0 "[ . 1]"
1 88 VAL 0.000 0.000 . 0 "[ . 1]"
1 89 THR 0.071 0.049 3 0 "[ . 1]"
1 90 GLN 0.035 0.027 5 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 24 PRO O 1 28 LYS N 2.800 2.800 3.300 3.235 3.119 3.314 0.014 1 0 "[ . 1]" 1
2 1 25 ASP O 1 29 LYS H 1.800 . 2.300 1.943 1.853 2.025 . 0 0 "[ . 1]" 1
3 1 25 ASP O 1 29 LYS N 2.800 2.800 3.300 2.839 2.760 2.924 0.040 1 0 "[ . 1]" 1
4 1 26 ALA O 1 30 ILE H 1.800 . 2.300 2.088 1.974 2.336 0.036 4 0 "[ . 1]" 1
5 1 26 ALA O 1 30 ILE N 2.800 2.800 3.300 3.008 2.866 3.273 . 0 0 "[ . 1]" 1
6 1 27 TYR O 1 31 LEU H 1.800 . 2.300 1.947 1.796 2.170 0.004 6 0 "[ . 1]" 1
7 1 27 TYR O 1 31 LEU N 2.800 2.800 3.300 2.902 2.767 3.126 0.033 6 0 "[ . 1]" 1
8 1 28 LYS O 1 32 GLU H 1.800 . 2.300 2.338 2.193 2.427 0.127 5 0 "[ . 1]" 1
9 1 28 LYS O 1 32 GLU N 2.800 2.800 3.300 3.278 3.158 3.384 0.084 5 0 "[ . 1]" 1
10 1 29 LYS O 1 33 THR H 1.800 . 2.300 1.800 1.769 1.863 0.031 2 0 "[ . 1]" 1
11 1 29 LYS O 1 33 THR N 2.800 2.800 3.300 2.745 2.716 2.794 0.084 2 0 "[ . 1]" 1
12 1 30 ILE O 1 34 THR H 1.800 . 2.300 1.806 1.748 1.880 0.052 3 0 "[ . 1]" 1
13 1 30 ILE O 1 34 THR N 2.800 2.800 3.300 2.682 2.624 2.752 0.176 2 0 "[ . 1]" 1
14 1 42 THR O 1 46 TYR H 1.800 . 2.300 2.276 2.077 2.353 0.053 9 0 "[ . 1]" 1
15 1 42 THR O 1 46 TYR N 2.800 2.800 3.300 3.164 3.009 3.272 . 0 0 "[ . 1]" 1
16 1 44 LYS O 1 48 ILE H 1.800 . 2.300 2.343 2.101 2.439 0.139 3 0 "[ . 1]" 1
17 1 44 LYS O 1 48 ILE N 2.800 2.800 3.300 3.322 3.077 3.416 0.116 3 0 "[ . 1]" 1
18 1 45 LEU O 1 49 LEU H 1.800 . 2.300 2.049 1.929 2.329 0.029 1 0 "[ . 1]" 1
19 1 45 LEU O 1 49 LEU N 2.800 2.800 3.300 2.848 2.763 3.141 0.037 4 0 "[ . 1]" 1
20 1 46 TYR O 1 50 MET H 1.800 . 2.300 1.875 1.756 2.040 0.044 8 0 "[ . 1]" 1
21 1 46 TYR O 1 50 MET N 2.800 2.800 3.300 2.822 2.738 2.960 0.062 8 0 "[ . 1]" 1
22 1 47 PRO O 1 51 SER H 1.800 . 2.300 2.158 1.952 2.303 0.003 8 0 "[ . 1]" 1
23 1 47 PRO O 1 51 SER N 2.800 2.800 3.300 2.963 2.784 3.119 0.016 7 0 "[ . 1]" 1
24 1 48 ILE O 1 52 SER H 1.800 . 2.300 2.273 2.097 2.362 0.062 10 0 "[ . 1]" 1
25 1 48 ILE O 1 52 SER N 2.800 2.800 3.300 2.987 2.832 3.106 . 0 0 "[ . 1]" 1
26 1 56 ARG O 1 60 GLY H 1.800 . 2.300 2.317 2.206 2.353 0.053 1 0 "[ . 1]" 1
27 1 56 ARG O 1 60 GLY N 2.800 2.800 3.300 3.252 3.175 3.303 0.003 8 0 "[ . 1]" 1
28 1 57 GLU O 1 61 GLN H 1.800 . 2.300 2.216 2.067 2.329 0.029 5 0 "[ . 1]" 1
29 1 57 GLU O 1 61 GLN N 2.800 2.800 3.300 3.085 2.954 3.164 . 0 0 "[ . 1]" 1
30 1 58 THR O 1 62 ILE H 1.800 . 2.300 1.765 1.735 1.788 0.065 4 0 "[ . 1]" 1
31 1 58 THR O 1 62 ILE N 2.800 2.800 3.300 2.733 2.707 2.751 0.093 6 0 "[ . 1]" 1
32 1 59 LEU O 1 63 TRP H 1.800 . 2.300 2.405 2.349 2.444 0.144 8 0 "[ . 1]" 1
33 1 59 LEU O 1 63 TRP N 2.800 2.800 3.300 3.219 3.137 3.270 . 0 0 "[ . 1]" 1
34 1 60 GLY O 1 64 ALA H 1.800 . 2.300 2.449 2.363 2.552 0.252 1 0 "[ . 1]" 1
35 1 60 GLY O 1 64 ALA N 2.800 2.800 3.300 3.140 3.082 3.218 . 0 0 "[ . 1]" 1
36 1 61 GLN O 1 65 LEU H 1.800 . 2.300 2.188 2.044 2.342 0.042 3 0 "[ . 1]" 1
37 1 61 GLN O 1 65 LEU N 2.800 2.800 3.300 2.822 2.749 2.921 0.051 7 0 "[ . 1]" 1
38 1 76 LYS O 1 80 TYR H 1.800 . 2.300 2.229 1.883 2.377 0.077 9 0 "[ . 1]" 1
39 1 76 LYS O 1 80 TYR N 2.800 2.800 3.300 3.014 2.791 3.196 0.009 5 0 "[ . 1]" 1
40 1 77 GLU O 1 81 THR H 1.800 . 2.300 2.318 1.967 2.416 0.116 2 0 "[ . 1]" 1
41 1 77 GLU O 1 81 THR N 2.800 2.800 3.300 3.216 2.902 3.327 0.027 4 0 "[ . 1]" 1
42 1 78 GLU O 1 82 VAL H 1.800 . 2.300 2.281 2.059 2.370 0.070 4 0 "[ . 1]" 1
43 1 78 GLU O 1 82 VAL N 2.800 2.800 3.300 3.082 2.891 3.159 . 0 0 "[ . 1]" 1
44 1 79 LEU O 1 83 LEU H 1.800 . 2.300 1.969 1.745 2.206 0.055 4 0 "[ . 1]" 1
45 1 79 LEU O 1 83 LEU N 2.800 2.800 3.300 2.922 2.733 3.147 0.067 4 0 "[ . 1]" 1
46 1 80 TYR O 1 84 ALA H 1.800 . 2.300 1.964 1.800 2.052 . 0 0 "[ . 1]" 1
47 1 80 TYR O 1 84 ALA N 2.800 2.800 3.300 2.873 2.679 2.955 0.121 10 0 "[ . 1]" 1
48 1 81 THR O 1 85 MET H 1.800 . 2.300 2.221 2.053 2.331 0.031 1 0 "[ . 1]" 1
49 1 81 THR O 1 85 MET N 2.800 2.800 3.300 3.095 2.950 3.241 . 0 0 "[ . 1]" 1
50 1 82 VAL O 1 86 ILE H 1.800 . 2.300 2.049 1.959 2.154 . 0 0 "[ . 1]" 1
51 1 82 VAL O 1 86 ILE N 2.800 2.800 3.300 2.941 2.813 3.056 . 0 0 "[ . 1]" 1
52 1 83 LEU O 1 87 ALA H 1.800 . 2.300 2.039 1.835 2.195 . 0 0 "[ . 1]" 1
53 1 83 LEU O 1 87 ALA N 2.800 2.800 3.300 2.987 2.794 3.132 0.006 10 0 "[ . 1]" 1
54 1 84 ALA O 1 88 VAL H 1.800 . 2.300 1.972 1.928 2.091 . 0 0 "[ . 1]" 1
55 1 84 ALA O 1 88 VAL N 2.800 2.800 3.300 2.932 2.887 3.059 . 0 0 "[ . 1]" 1
56 1 85 MET O 1 89 THR H 1.800 . 2.300 2.168 2.021 2.349 0.049 3 0 "[ . 1]" 1
57 1 85 MET O 1 89 THR N 2.800 2.800 3.300 3.002 2.874 3.144 . 0 0 "[ . 1]" 1
58 1 86 ILE O 1 90 GLN H 1.800 . 2.300 1.893 1.792 2.012 0.008 5 0 "[ . 1]" 1
59 1 86 ILE O 1 90 GLN N 2.800 2.800 3.300 2.874 2.773 2.994 0.027 5 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 8:30:36 PM GMT (wattos1)