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 |
|
|
536344 |
2lnv   |
18181 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lnv
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 28
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 22.870
_Distance_constraint_stats_list.Viol_max 0.199
_Distance_constraint_stats_list.Viol_rms 0.0313
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.0953
_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 27 SER 0.000 0.000 . 0 "[ . 1]"
1 30 GLY 0.000 0.000 . 0 "[ . 1]"
1 32 MET 0.000 0.000 . 0 "[ . 1]"
1 34 GLY 1.604 0.180 5 0 "[ . 1]"
1 36 ASP 1.604 0.180 5 0 "[ . 1]"
1 41 ILE 0.000 0.000 . 0 "[ . 1]"
1 42 ALA 0.015 0.015 1 0 "[ . 1]"
1 43 ILE 0.000 0.000 . 0 "[ . 1]"
1 44 ILE 0.000 0.000 . 0 "[ . 1]"
1 45 SER 0.000 0.000 . 0 "[ . 1]"
1 51 PHE 0.000 0.000 . 0 "[ . 1]"
1 53 ARG 0.015 0.015 1 0 "[ . 1]"
1 57 GLU 0.062 0.062 7 0 "[ . 1]"
1 66 ILE 0.062 0.062 7 0 "[ . 1]"
1 68 SER 0.000 0.000 . 0 "[ . 1]"
1 70 ARG 0.054 0.051 4 0 "[ . 1]"
1 73 ARG 0.054 0.051 4 0 "[ . 1]"
1 74 VAL 0.000 0.000 . 0 "[ . 1]"
1 75 VAL 0.000 0.000 . 0 "[ . 1]"
1 76 LEU 0.552 0.199 6 0 "[ . 1]"
1 78 TYR 0.000 0.000 . 0 "[ . 1]"
1 81 ARG 0.000 0.000 . 0 "[ . 1]"
1 83 GLU 0.552 0.199 6 0 "[ . 1]"
1 85 LEU 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 27 SER O 1 45 SER H 2.100 . 2.600 1.686 1.609 1.799 . 0 0 "[ . 1]" 1
2 1 27 SER O 1 45 SER N 3.000 2.500 3.500 2.590 2.532 2.688 . 0 0 "[ . 1]" 1
3 1 30 GLY O 1 43 ILE H 2.100 . 2.600 2.035 1.840 2.277 . 0 0 "[ . 1]" 1
4 1 30 GLY O 1 43 ILE N 3.000 2.500 3.500 2.766 2.603 2.956 . 0 0 "[ . 1]" 1
5 1 32 MET H 1 41 ILE O 2.100 . 2.600 1.652 1.601 1.760 . 0 0 "[ . 1]" 1
6 1 32 MET N 1 41 ILE O 3.000 2.500 3.500 2.599 2.512 2.664 . 0 0 "[ . 1]" 1
7 1 32 MET O 1 41 ILE H 2.100 . 2.600 1.730 1.608 1.885 . 0 0 "[ . 1]" 1
8 1 32 MET O 1 41 ILE N 3.000 2.500 3.500 2.653 2.579 2.779 . 0 0 "[ . 1]" 1
9 1 34 GLY H 1 36 ASP O 2.100 . 2.600 2.715 2.628 2.780 0.180 5 0 "[ . 1]" 1
10 1 34 GLY N 1 36 ASP O 3.000 2.500 3.500 3.519 3.382 3.660 0.160 6 0 "[ . 1]" 1
11 1 42 ALA O 1 53 ARG H 2.100 . 2.600 1.642 1.585 1.724 0.015 1 0 "[ . 1]" 1
12 1 42 ALA O 1 53 ARG N 3.000 2.500 3.500 2.592 2.552 2.654 . 0 0 "[ . 1]" 1
13 1 44 ILE H 1 51 PHE O 2.100 . 2.600 2.042 1.925 2.157 . 0 0 "[ . 1]" 1
14 1 44 ILE N 1 51 PHE O 3.000 2.500 3.500 2.886 2.808 2.993 . 0 0 "[ . 1]" 1
15 1 57 GLU O 1 66 ILE H 2.100 . 2.600 1.704 1.538 1.914 0.062 7 0 "[ . 1]" 1
16 1 57 GLU O 1 66 ILE N 3.000 2.500 3.500 2.552 2.514 2.614 . 0 0 "[ . 1]" 1
17 1 68 SER O 1 75 VAL H 2.100 . 2.600 2.182 1.742 2.408 . 0 0 "[ . 1]" 1
18 1 68 SER O 1 75 VAL N 3.000 2.500 3.500 3.005 2.714 3.150 . 0 0 "[ . 1]" 1
19 1 70 ARG H 1 73 ARG O 2.100 . 2.600 2.225 1.985 2.651 0.051 4 0 "[ . 1]" 1
20 1 70 ARG N 1 73 ARG O 3.000 2.500 3.500 2.836 2.653 3.175 . 0 0 "[ . 1]" 1
21 1 74 VAL H 1 85 LEU O 2.100 . 2.600 1.969 1.711 2.252 . 0 0 "[ . 1]" 1
22 1 74 VAL N 1 85 LEU O 3.000 2.500 3.500 2.741 2.581 2.947 . 0 0 "[ . 1]" 1
23 1 74 VAL O 1 85 LEU H 2.100 . 2.600 1.908 1.673 2.222 . 0 0 "[ . 1]" 1
24 1 74 VAL O 1 85 LEU N 3.000 2.500 3.500 2.603 2.556 2.708 . 0 0 "[ . 1]" 1
25 1 76 LEU H 1 83 GLU O 2.100 . 2.600 2.285 1.830 2.799 0.199 6 0 "[ . 1]" 1
26 1 76 LEU N 1 83 GLU O 3.000 2.500 3.500 2.843 2.665 2.999 . 0 0 "[ . 1]" 1
27 1 78 TYR H 1 81 ARG O 2.100 . 2.600 1.820 1.678 1.949 . 0 0 "[ . 1]" 1
28 1 78 TYR N 1 81 ARG O 3.000 2.500 3.500 2.691 2.605 2.816 . 0 0 "[ . 1]" 1
stop_
save_
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