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 |
|
|
559650 |
2lw6   |
18607 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lw6
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 44
_Distance_constraint_stats_list.Viol_count 58
_Distance_constraint_stats_list.Viol_total 40.174
_Distance_constraint_stats_list.Viol_max 0.117
_Distance_constraint_stats_list.Viol_rms 0.0107
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0346
_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 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 0.391 0.060 13 0 "[ . 1 . 2]"
1 10 LEU 0.347 0.059 6 0 "[ . 1 . 2]"
1 11 TYR 0.098 0.044 17 0 "[ . 1 . 2]"
1 14 ARG 0.098 0.044 17 0 "[ . 1 . 2]"
1 17 GLY 0.391 0.060 13 0 "[ . 1 . 2]"
1 19 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 PHE 0.071 0.048 6 0 "[ . 1 . 2]"
1 31 GLU 0.141 0.063 20 0 "[ . 1 . 2]"
1 39 ARG 0.141 0.063 20 0 "[ . 1 . 2]"
1 42 ALA 0.071 0.048 6 0 "[ . 1 . 2]"
1 43 ILE 0.011 0.011 11 0 "[ . 1 . 2]"
1 44 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 LYS 0.041 0.041 15 0 "[ . 1 . 2]"
1 56 LYS 0.041 0.041 15 0 "[ . 1 . 2]"
1 58 THR 0.011 0.011 11 0 "[ . 1 . 2]"
1 61 ALA 0.909 0.117 6 0 "[ . 1 . 2]"
1 64 PHE 0.909 0.117 6 0 "[ . 1 . 2]"
1 65 SER 0.347 0.059 6 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 5 CYS H 1 21 LYS O 2.000 . 2.500 1.965 1.760 2.495 . 0 0 "[ . 1 . 2]" 1
2 1 5 CYS N 1 21 LYS O 3.000 2.300 3.500 2.935 2.740 3.440 . 0 0 "[ . 1 . 2]" 1
3 1 5 CYS O 1 21 LYS H 2.000 . 2.500 1.999 1.810 2.322 . 0 0 "[ . 1 . 2]" 1
4 1 5 CYS O 1 21 LYS N 3.000 2.300 3.500 2.921 2.785 3.102 . 0 0 "[ . 1 . 2]" 1
5 1 7 HIS H 1 19 ILE O 2.000 . 2.500 1.796 1.685 1.981 . 0 0 "[ . 1 . 2]" 1
6 1 7 HIS N 1 19 ILE O 3.000 2.300 3.500 2.739 2.598 2.872 . 0 0 "[ . 1 . 2]" 1
7 1 7 HIS O 1 19 ILE H 2.000 . 2.500 2.226 1.988 2.478 . 0 0 "[ . 1 . 2]" 1
8 1 7 HIS O 1 19 ILE N 3.000 2.300 3.500 3.126 2.926 3.368 . 0 0 "[ . 1 . 2]" 1
9 1 9 LEU H 1 17 GLY O 2.000 . 2.500 1.826 1.715 2.017 . 0 0 "[ . 1 . 2]" 1
10 1 9 LEU N 1 17 GLY O 3.000 2.300 3.500 2.793 2.694 2.906 . 0 0 "[ . 1 . 2]" 1
11 1 9 LEU O 1 17 GLY H 2.000 . 2.500 2.476 1.909 2.560 0.060 13 0 "[ . 1 . 2]" 1
12 1 9 LEU O 1 17 GLY N 3.000 2.300 3.500 3.430 2.881 3.515 0.015 17 0 "[ . 1 . 2]" 1
13 1 10 LEU H 1 65 SER O 2.000 . 2.500 1.766 1.693 1.839 . 0 0 "[ . 1 . 2]" 1
14 1 10 LEU N 1 65 SER O 3.000 2.300 3.500 2.641 2.561 2.730 . 0 0 "[ . 1 . 2]" 1
15 1 10 LEU O 1 65 SER H 2.000 . 2.500 2.337 1.974 2.559 0.059 6 0 "[ . 1 . 2]" 1
16 1 10 LEU O 1 65 SER N 3.000 2.300 3.500 3.291 2.928 3.530 0.030 1 0 "[ . 1 . 2]" 1
17 1 11 TYR H 1 14 ARG O 2.000 . 2.500 2.270 2.001 2.510 0.010 9 0 "[ . 1 . 2]" 1
18 1 11 TYR N 1 14 ARG O 3.000 2.300 3.500 3.114 2.833 3.390 . 0 0 "[ . 1 . 2]" 1
19 1 11 TYR O 1 14 ARG H 2.000 . 2.500 2.254 1.910 2.544 0.044 17 0 "[ . 1 . 2]" 1
20 1 11 TYR O 1 14 ARG N 3.000 2.300 3.500 2.985 2.794 3.105 . 0 0 "[ . 1 . 2]" 1
21 1 27 VAL H 1 44 CYS O 2.000 . 2.500 1.756 1.657 1.860 . 0 0 "[ . 1 . 2]" 1
22 1 27 VAL N 1 44 CYS O 3.000 2.300 3.500 2.728 2.638 2.844 . 0 0 "[ . 1 . 2]" 1
23 1 27 VAL O 1 44 CYS H 2.000 . 2.500 2.109 1.897 2.239 . 0 0 "[ . 1 . 2]" 1
24 1 27 VAL O 1 44 CYS N 3.000 2.300 3.500 3.061 2.882 3.206 . 0 0 "[ . 1 . 2]" 1
25 1 29 PHE H 1 42 ALA O 2.000 . 2.500 2.087 1.839 2.486 . 0 0 "[ . 1 . 2]" 1
26 1 29 PHE N 1 42 ALA O 3.000 2.300 3.500 2.870 2.685 3.124 . 0 0 "[ . 1 . 2]" 1
27 1 29 PHE O 1 42 ALA H 2.000 . 2.500 2.299 2.041 2.548 0.048 6 0 "[ . 1 . 2]" 1
28 1 29 PHE O 1 42 ALA N 3.000 2.300 3.500 3.238 2.966 3.505 0.005 6 0 "[ . 1 . 2]" 1
29 1 31 GLU H 1 39 ARG O 2.000 . 2.500 1.925 1.763 2.120 . 0 0 "[ . 1 . 2]" 1
30 1 31 GLU N 1 39 ARG O 3.000 2.300 3.500 2.843 2.699 3.012 . 0 0 "[ . 1 . 2]" 1
31 1 31 GLU O 1 39 ARG H 2.000 . 2.500 2.258 1.908 2.563 0.063 20 0 "[ . 1 . 2]" 1
32 1 31 GLU O 1 39 ARG N 3.000 2.300 3.500 3.154 2.851 3.436 . 0 0 "[ . 1 . 2]" 1
33 1 43 ILE H 1 58 THR O 2.000 . 2.500 1.958 1.777 2.242 . 0 0 "[ . 1 . 2]" 1
34 1 43 ILE N 1 58 THR O 3.000 2.300 3.500 2.911 2.743 3.124 . 0 0 "[ . 1 . 2]" 1
35 1 43 ILE O 1 58 THR H 2.000 . 2.500 1.842 1.724 2.511 0.011 11 0 "[ . 1 . 2]" 1
36 1 43 ILE O 1 58 THR N 3.000 2.300 3.500 2.784 2.702 3.310 . 0 0 "[ . 1 . 2]" 1
37 1 45 LYS H 1 56 LYS O 2.000 . 2.500 2.132 1.806 2.541 0.041 15 0 "[ . 1 . 2]" 1
38 1 45 LYS N 1 56 LYS O 3.000 2.300 3.500 3.067 2.788 3.379 . 0 0 "[ . 1 . 2]" 1
39 1 45 LYS O 1 56 LYS H 2.000 . 2.500 1.797 1.683 2.038 . 0 0 "[ . 1 . 2]" 1
40 1 45 LYS O 1 56 LYS N 3.000 2.300 3.500 2.733 2.599 2.970 . 0 0 "[ . 1 . 2]" 1
41 1 61 ALA H 1 64 PHE O 2.000 . 2.500 2.533 2.383 2.617 0.117 6 0 "[ . 1 . 2]" 1
42 1 61 ALA N 1 64 PHE O 3.000 2.300 3.500 3.279 3.093 3.518 0.018 6 0 "[ . 1 . 2]" 1
43 1 61 ALA O 1 64 PHE H 2.000 . 2.500 1.981 1.806 2.233 . 0 0 "[ . 1 . 2]" 1
44 1 61 ALA O 1 64 PHE N 3.000 2.300 3.500 2.944 2.783 3.209 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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