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 |
|
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587804 |
2mla   |
19810 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mla
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 155
_Distance_constraint_stats_list.Viol_total 112.724
_Distance_constraint_stats_list.Viol_max 0.181
_Distance_constraint_stats_list.Viol_rms 0.0230
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0101
_Distance_constraint_stats_list.Viol_average_violations_only 0.0364
_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 3 ILE 0.386 0.077 12 0 "[ . 1 . 2]"
1 5 VAL 0.613 0.057 18 0 "[ . 1 . 2]"
1 7 CYS 0.171 0.050 13 0 "[ . 1 . 2]"
1 9 HIS 0.110 0.033 4 0 "[ . 1 . 2]"
1 12 GLN 0.110 0.033 4 0 "[ . 1 . 2]"
1 14 LEU 0.349 0.099 8 0 "[ . 1 . 2]"
1 17 CYS 0.393 0.063 14 0 "[ . 1 . 2]"
1 18 LYS 0.349 0.099 8 0 "[ . 1 . 2]"
1 20 ALA 0.050 0.022 6 0 "[ . 1 . 2]"
1 22 MET 0.343 0.063 14 0 "[ . 1 . 2]"
1 23 ARG 0.480 0.063 9 0 "[ . 1 . 2]"
1 24 PHE 1.018 0.099 12 0 "[ . 1 . 2]"
1 26 LYS 0.682 0.127 18 0 "[ . 1 . 2]"
1 28 ILE 1.639 0.181 13 0 "[ . 1 . 2]"
1 30 GLY 0.171 0.050 13 0 "[ . 1 . 2]"
1 31 LYS 1.639 0.181 13 0 "[ . 1 . 2]"
1 32 CYS 0.589 0.077 12 0 "[ . 1 . 2]"
1 33 ASP 0.682 0.127 18 0 "[ . 1 . 2]"
1 35 THR 1.498 0.099 12 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 3 ILE H 1 32 CYS O 1.800 . 2.300 2.148 1.945 2.377 0.077 12 0 "[ . 1 . 2]" 1
2 1 3 ILE N 1 32 CYS O 2.800 2.800 3.300 3.106 2.909 3.340 0.040 12 0 "[ . 1 . 2]" 1
3 1 3 ILE O 1 5 VAL H 1.800 . 2.300 2.112 1.909 2.357 0.057 18 0 "[ . 1 . 2]" 1
4 1 3 ILE O 1 5 VAL N 2.800 2.800 3.300 2.894 2.773 3.085 0.027 1 0 "[ . 1 . 2]" 1
5 1 5 VAL O 1 32 CYS H 1.800 . 2.300 2.052 1.793 2.346 0.046 19 0 "[ . 1 . 2]" 1
6 1 5 VAL O 1 32 CYS N 2.800 2.800 3.300 2.850 2.754 3.134 0.046 11 0 "[ . 1 . 2]" 1
7 1 7 CYS H 1 30 GLY O 1.800 . 2.300 2.152 1.890 2.350 0.050 13 0 "[ . 1 . 2]" 1
8 1 7 CYS N 1 30 GLY O 2.800 2.800 3.300 3.066 2.856 3.329 0.029 13 0 "[ . 1 . 2]" 1
9 1 9 HIS O 1 12 GLN H 1.800 . 2.300 2.193 1.917 2.333 0.033 4 0 "[ . 1 . 2]" 1
10 1 9 HIS O 1 12 GLN N 2.800 2.800 3.300 2.987 2.801 3.128 . 0 0 "[ . 1 . 2]" 1
11 1 14 LEU O 1 18 LYS H 1.800 . 2.300 2.164 1.885 2.399 0.099 8 0 "[ . 1 . 2]" 1
12 1 14 LEU O 1 18 LYS N 2.800 2.800 3.300 3.061 2.794 3.289 0.006 16 0 "[ . 1 . 2]" 1
13 1 17 CYS O 1 20 ALA H 1.800 . 2.300 2.179 2.027 2.322 0.022 6 0 "[ . 1 . 2]" 1
14 1 17 CYS O 1 20 ALA N 2.800 2.800 3.300 2.963 2.850 3.049 . 0 0 "[ . 1 . 2]" 1
15 1 17 CYS O 1 22 MET H 1.800 . 2.300 2.245 2.048 2.363 0.063 14 0 "[ . 1 . 2]" 1
16 1 17 CYS O 1 22 MET N 2.800 2.800 3.300 3.166 2.943 3.335 0.035 8 0 "[ . 1 . 2]" 1
17 1 23 ARG H 1 35 THR O 1.800 . 2.300 1.899 1.790 2.134 0.010 9 0 "[ . 1 . 2]" 1
18 1 23 ARG N 1 35 THR O 2.800 2.800 3.300 2.804 2.737 2.995 0.063 9 0 "[ . 1 . 2]" 1
19 1 24 PHE O 1 35 THR H 1.800 . 2.300 1.831 1.717 2.069 0.083 12 0 "[ . 1 . 2]" 1
20 1 24 PHE O 1 35 THR N 2.800 2.800 3.300 2.786 2.701 2.988 0.099 12 0 "[ . 1 . 2]" 1
21 1 26 LYS H 1 33 ASP O 1.800 . 2.300 1.946 1.813 2.180 . 0 0 "[ . 1 . 2]" 1
22 1 26 LYS N 1 33 ASP O 2.800 2.800 3.300 2.783 2.673 2.973 0.127 18 0 "[ . 1 . 2]" 1
23 1 26 LYS O 1 33 ASP H 1.800 . 2.300 2.105 1.933 2.319 0.019 2 0 "[ . 1 . 2]" 1
24 1 26 LYS O 1 33 ASP N 2.800 2.800 3.300 2.942 2.779 3.163 0.021 15 0 "[ . 1 . 2]" 1
25 1 28 ILE H 1 31 LYS O 1.800 . 2.300 1.892 1.832 2.140 . 0 0 "[ . 1 . 2]" 1
26 1 28 ILE N 1 31 LYS O 2.800 2.800 3.300 2.786 2.716 3.006 0.084 18 0 "[ . 1 . 2]" 1
27 1 28 ILE O 1 31 LYS H 1.800 . 2.300 2.319 1.885 2.481 0.181 13 0 "[ . 1 . 2]" 1
28 1 28 ILE O 1 31 LYS N 2.800 2.800 3.300 3.075 2.776 3.189 0.024 2 0 "[ . 1 . 2]" 1
stop_
save_
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