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 |
|
|
475157 |
2kmd   |
16426 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kmd
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 48
_Distance_constraint_stats_list.Viol_count 199
_Distance_constraint_stats_list.Viol_total 483.562
_Distance_constraint_stats_list.Viol_max 0.374
_Distance_constraint_stats_list.Viol_rms 0.0641
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0252
_Distance_constraint_stats_list.Viol_average_violations_only 0.1215
_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 49 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 HIS 0.006 0.006 12 0 "[ . 1 . 2]"
1 52 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 ASP 0.151 0.067 12 0 "[ . 1 . 2]"
1 55 TRP 0.006 0.006 12 0 "[ . 1 . 2]"
1 56 VAL 2.605 0.340 11 0 "[ . 1 . 2]"
1 57 MET 1.557 0.182 1 0 "[ . 1 . 2]"
1 58 TRP 0.151 0.067 12 0 "[ . 1 . 2]"
1 59 ALA 2.683 0.265 8 0 "[ . 1 . 2]"
1 60 VAL 2.605 0.340 11 0 "[ . 1 . 2]"
1 61 ASN 1.557 0.182 1 0 "[ . 1 . 2]"
1 62 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 PHE 2.683 0.265 8 0 "[ . 1 . 2]"
1 77 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 ALA 1.610 0.134 11 0 "[ . 1 . 2]"
1 79 ALA 0.068 0.046 11 0 "[ . 1 . 2]"
1 81 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 82 ALA 1.610 0.134 11 0 "[ . 1 . 2]"
1 83 LEU 0.068 0.046 11 0 "[ . 1 . 2]"
1 85 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 GLU 1.941 0.254 18 0 "[ . 1 . 2]"
1 87 CYS 5.631 0.374 10 0 "[ . 1 . 2]"
1 88 PHE 0.780 0.127 14 0 "[ . 1 . 2]"
1 89 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 GLU 1.941 0.254 18 0 "[ . 1 . 2]"
1 91 LEU 5.631 0.374 10 0 "[ . 1 . 2]"
1 92 ALA 0.780 0.127 14 0 "[ . 1 . 2]"
1 98 ASP 0.031 0.031 18 0 "[ . 1 . 2]"
1 99 ILE 0.348 0.103 12 0 "[ . 1 . 2]"
1 100 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 102 GLU 6.488 0.311 13 0 "[ . 1 . 2]"
1 103 HIS 0.659 0.184 15 0 "[ . 1 . 2]"
1 104 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 105 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 106 ILE 6.456 0.311 13 0 "[ . 1 . 2]"
1 107 LEU 0.311 0.184 15 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 49 GLU O 1 53 ARG H 1.800 . 2.200 1.994 1.840 2.170 . 0 0 "[ . 1 . 2]" 1
2 1 49 GLU O 1 53 ARG N 2.800 2.500 3.200 2.948 2.816 3.077 . 0 0 "[ . 1 . 2]" 1
3 1 50 THR O 1 54 ASP H 1.800 . 2.200 1.756 1.710 1.810 . 0 0 "[ . 1 . 2]" 1
4 1 50 THR O 1 54 ASP N 2.800 2.500 3.200 2.699 2.663 2.748 . 0 0 "[ . 1 . 2]" 1
5 1 51 HIS O 1 55 TRP H 1.800 . 2.200 2.084 1.958 2.206 0.006 12 0 "[ . 1 . 2]" 1
6 1 51 HIS O 1 55 TRP N 2.800 2.500 3.200 2.956 2.845 3.052 . 0 0 "[ . 1 . 2]" 1
7 1 52 VAL O 1 56 VAL H 1.800 . 2.200 2.076 2.006 2.181 . 0 0 "[ . 1 . 2]" 1
8 1 52 VAL O 1 56 VAL N 2.800 2.500 3.200 3.011 2.953 3.101 . 0 0 "[ . 1 . 2]" 1
9 1 53 ARG O 1 57 MET H 1.800 . 2.200 1.913 1.772 2.093 . 0 0 "[ . 1 . 2]" 1
10 1 53 ARG O 1 57 MET N 2.800 2.500 3.200 2.875 2.740 3.033 . 0 0 "[ . 1 . 2]" 1
11 1 54 ASP O 1 58 TRP H 1.800 . 2.200 2.079 1.876 2.267 0.067 12 0 "[ . 1 . 2]" 1
12 1 54 ASP O 1 58 TRP N 2.800 2.500 3.200 2.989 2.790 3.172 . 0 0 "[ . 1 . 2]" 1
13 1 55 TRP O 1 59 ALA H 1.800 . 2.200 1.905 1.774 2.016 . 0 0 "[ . 1 . 2]" 1
14 1 55 TRP O 1 59 ALA N 2.800 2.500 3.200 2.803 2.695 2.928 . 0 0 "[ . 1 . 2]" 1
15 1 56 VAL O 1 60 VAL H 1.800 . 2.200 2.290 1.835 2.540 0.340 11 0 "[ . 1 . 2]" 1
16 1 56 VAL O 1 60 VAL N 2.800 2.500 3.200 2.993 2.812 3.190 . 0 0 "[ . 1 . 2]" 1
17 1 57 MET O 1 61 ASN H 1.800 . 2.200 2.272 2.128 2.382 0.182 1 0 "[ . 1 . 2]" 1
18 1 57 MET O 1 61 ASN N 2.800 2.500 3.200 3.113 2.970 3.233 0.033 16 0 "[ . 1 . 2]" 1
19 1 58 TRP O 1 62 GLU H 1.800 . 2.200 2.062 1.853 2.146 . 0 0 "[ . 1 . 2]" 1
20 1 58 TRP O 1 62 GLU N 2.800 2.500 3.200 2.968 2.728 3.056 . 0 0 "[ . 1 . 2]" 1
21 1 59 ALA O 1 63 PHE H 1.800 . 2.200 2.260 1.757 2.465 0.265 8 0 "[ . 1 . 2]" 1
22 1 59 ALA O 1 63 PHE N 2.800 2.500 3.200 3.132 2.705 3.265 0.065 8 0 "[ . 1 . 2]" 1
23 1 77 GLY O 1 81 CYS H 1.800 . 2.200 1.913 1.850 2.005 . 0 0 "[ . 1 . 2]" 1
24 1 77 GLY O 1 81 CYS N 2.800 2.500 3.200 2.878 2.821 2.960 . 0 0 "[ . 1 . 2]" 1
25 1 78 ALA O 1 82 ALA H 1.800 . 2.200 2.277 2.216 2.334 0.134 11 0 "[ . 1 . 2]" 1
26 1 78 ALA O 1 82 ALA N 2.800 2.500 3.200 3.165 3.086 3.231 0.031 8 0 "[ . 1 . 2]" 1
27 1 79 ALA O 1 83 LEU H 1.800 . 2.200 2.127 2.004 2.246 0.046 11 0 "[ . 1 . 2]" 1
28 1 79 ALA O 1 83 LEU N 2.800 2.500 3.200 2.908 2.826 2.999 . 0 0 "[ . 1 . 2]" 1
29 1 85 LYS O 1 89 LEU H 1.800 . 2.200 1.754 1.708 1.795 . 0 0 "[ . 1 . 2]" 1
30 1 85 LYS O 1 89 LEU N 2.800 2.500 3.200 2.700 2.652 2.736 . 0 0 "[ . 1 . 2]" 1
31 1 86 GLU O 1 90 GLU H 1.800 . 2.200 2.291 2.133 2.454 0.254 18 0 "[ . 1 . 2]" 1
32 1 86 GLU O 1 90 GLU N 2.800 2.500 3.200 3.100 3.003 3.229 0.029 18 0 "[ . 1 . 2]" 1
33 1 87 CYS O 1 91 LEU H 1.800 . 2.200 2.476 2.400 2.574 0.374 10 0 "[ . 1 . 2]" 1
34 1 87 CYS O 1 91 LEU N 2.800 2.500 3.200 3.156 3.077 3.253 0.053 10 0 "[ . 1 . 2]" 1
35 1 88 PHE O 1 92 ALA H 1.800 . 2.200 2.186 1.963 2.327 0.127 14 0 "[ . 1 . 2]" 1
36 1 88 PHE O 1 92 ALA N 2.800 2.500 3.200 3.065 2.851 3.182 . 0 0 "[ . 1 . 2]" 1
37 1 98 ASP O 1 102 GLU H 1.800 . 2.200 2.001 1.838 2.231 0.031 18 0 "[ . 1 . 2]" 1
38 1 98 ASP O 1 102 GLU N 2.800 2.500 3.200 2.827 2.684 3.058 . 0 0 "[ . 1 . 2]" 1
39 1 99 ILE O 1 103 HIS H 1.800 . 2.200 2.131 2.006 2.303 0.103 12 0 "[ . 1 . 2]" 1
40 1 99 ILE O 1 103 HIS N 2.800 2.500 3.200 3.102 2.982 3.280 0.080 12 0 "[ . 1 . 2]" 1
41 1 100 LEU O 1 104 LEU H 1.800 . 2.200 1.776 1.714 1.841 . 0 0 "[ . 1 . 2]" 1
42 1 100 LEU O 1 104 LEU N 2.800 2.500 3.200 2.666 2.616 2.734 . 0 0 "[ . 1 . 2]" 1
43 1 101 TRP O 1 105 GLU H 1.800 . 2.200 1.922 1.790 2.063 . 0 0 "[ . 1 . 2]" 1
44 1 101 TRP O 1 105 GLU N 2.800 2.500 3.200 2.849 2.716 2.984 . 0 0 "[ . 1 . 2]" 1
45 1 102 GLU O 1 106 ILE H 1.800 . 2.200 2.425 2.365 2.511 0.311 13 0 "[ . 1 . 2]" 1
46 1 102 GLU O 1 106 ILE N 2.800 2.500 3.200 3.295 3.158 3.378 0.178 18 0 "[ . 1 . 2]" 1
47 1 103 HIS O 1 107 LEU H 1.800 . 2.200 2.102 1.864 2.384 0.184 15 0 "[ . 1 . 2]" 1
48 1 103 HIS O 1 107 LEU N 2.800 2.500 3.200 2.997 2.796 3.221 0.021 15 0 "[ . 1 . 2]" 1
stop_
save_
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