NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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497403 |
2vda   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2vda
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 37
_Distance_constraint_stats_list.Viol_count 131
_Distance_constraint_stats_list.Viol_total 685.786
_Distance_constraint_stats_list.Viol_max 1.951
_Distance_constraint_stats_list.Viol_rms 0.3540
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1853
_Distance_constraint_stats_list.Viol_average_violations_only 0.5235
_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
2 13 LEU 5.985 1.951 8 4 "[* -.* + 1]"
2 14 ALA 18.484 1.950 1 10 [+******-**]
2 15 VAL 15.147 1.546 8 10 [-******+**]
2 16 ALA 6.334 0.780 3 5 "[ + .** -*]"
2 17 VAL 31.715 1.951 8 10 [*******+-*]
2 18 ALA 29.543 1.950 1 10 [+*-*******]
2 19 ALA 16.670 1.546 8 10 [*****-*+**]
2 20 GLY 3.606 0.838 2 3 "[ + *- 1]"
2 21 VAL 8.247 1.812 9 5 "[* *-* +1]"
2 22 MET 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 2 13 LEU HA 2 16 ALA MB 3.400 . 3.400 2.575 2.112 3.668 0.268 8 0 "[ . 1]" 1
2 2 13 LEU HA 2 17 VAL H 4.000 . 4.000 4.568 3.973 5.951 1.951 8 4 "[* -.* + 1]" 1
3 2 14 ALA H 2 14 ALA MB 3.400 . 3.400 2.227 2.205 2.239 . 0 0 "[ . 1]" 1
4 2 14 ALA H 2 15 VAL H 3.400 . 3.400 2.717 2.430 2.963 . 0 0 "[ . 1]" 1
5 2 14 ALA H 2 16 ALA H 4.000 . 4.000 3.964 3.708 4.780 0.780 3 1 "[ + . 1]" 1
6 2 14 ALA HA 2 17 VAL HB 3.400 . 3.400 3.852 2.702 4.467 1.067 9 7 "[** * *-+*]" 1
7 2 14 ALA HA 2 18 ALA H 4.000 . 4.000 5.137 3.871 5.950 1.950 1 9 "[+* -******]" 1
8 2 14 ALA MB 2 17 VAL HB 5.000 3.200 5.000 4.815 4.038 5.474 0.474 9 0 "[ . 1]" 1
9 2 15 VAL H 2 15 VAL HB 3.400 . 3.400 3.210 2.461 3.663 0.263 10 0 "[ . 1]" 1
10 2 15 VAL H 2 16 ALA H 3.400 . 3.400 2.468 2.330 2.830 . 0 0 "[ . 1]" 1
11 2 15 VAL H 2 17 VAL H 3.400 . 3.400 4.156 3.964 4.333 0.933 7 10 [-*****+***] 1
12 2 15 VAL HA 2 16 ALA H 4.000 . 4.000 3.458 3.376 3.562 . 0 0 "[ . 1]" 1
13 2 15 VAL HA 2 18 ALA MB 3.400 . 3.400 2.933 2.495 3.773 0.373 1 0 "[ . 1]" 1
14 2 15 VAL HA 2 19 ALA H 4.000 . 4.000 4.536 3.927 5.546 1.546 8 4 "[** .- + 1]" 1
15 2 16 ALA H 2 16 ALA MB 3.400 . 3.400 2.241 2.224 2.259 . 0 0 "[ . 1]" 1
16 2 16 ALA H 2 17 VAL H 3.400 . 3.400 2.618 2.447 2.785 . 0 0 "[ . 1]" 1
17 2 16 ALA H 2 18 ALA H 5.000 3.200 5.000 4.180 3.899 4.497 . 0 0 "[ . 1]" 1
18 2 16 ALA H 2 19 ALA H 5.000 3.200 5.000 4.958 4.731 5.288 0.288 1 0 "[ . 1]" 1
19 2 16 ALA HA 2 18 ALA H 5.000 3.200 5.000 4.261 3.845 4.576 . 0 0 "[ . 1]" 1
20 2 16 ALA HA 2 20 GLY H 5.000 3.200 5.000 4.296 3.491 4.679 . 0 0 "[ . 1]" 1
21 2 16 ALA MB 2 17 VAL H 5.000 3.200 5.000 2.745 2.526 3.035 0.674 3 5 "[ + .** -*]" 1
22 2 17 VAL H 2 17 VAL HB 3.400 . 3.400 2.514 2.390 2.664 . 0 0 "[ . 1]" 1
23 2 17 VAL H 2 18 ALA H 3.400 . 3.400 2.549 2.385 2.715 . 0 0 "[ . 1]" 1
24 2 17 VAL H 2 19 ALA H 4.000 . 4.000 4.112 3.940 4.259 0.259 9 0 "[ . 1]" 1
25 2 17 VAL HA 2 21 VAL H 5.000 3.200 5.000 5.097 4.601 5.597 0.597 6 1 "[ .+ 1]" 1
26 2 17 VAL HB 2 18 ALA H 5.000 3.200 5.000 2.742 2.557 2.985 0.643 10 5 "[ *-*. * +]" 1
27 2 18 ALA H 2 19 ALA H 3.400 . 3.400 2.618 2.394 2.752 . 0 0 "[ . 1]" 1
28 2 18 ALA H 2 20 GLY H 4.000 . 4.000 3.841 3.653 4.410 0.410 2 0 "[ . 1]" 1
29 2 18 ALA HA 2 20 GLY H 5.000 3.200 5.000 4.134 3.742 4.605 . 0 0 "[ . 1]" 1
30 2 18 ALA MB 2 19 ALA H 5.000 3.200 5.000 2.578 2.358 3.072 0.842 9 8 "[* *** -*+*]" 1
31 2 18 ALA MB 2 21 VAL HB 5.000 3.200 5.000 5.496 4.173 6.812 1.812 9 5 "[* *-* +1]" 1
32 2 19 ALA H 2 20 GLY H 3.400 . 3.400 2.434 2.057 2.575 . 0 0 "[ . 1]" 1
33 2 19 ALA H 2 21 VAL H 5.000 3.200 5.000 4.347 3.837 4.698 . 0 0 "[ . 1]" 1
34 2 19 ALA HA 2 21 VAL H 4.000 . 4.000 3.727 3.349 4.031 0.031 2 0 "[ . 1]" 1
35 2 19 ALA MB 2 20 GLY H 5.000 3.200 5.000 2.913 2.362 3.359 0.838 2 3 "[ + *- 1]" 1
36 2 20 GLY H 2 21 VAL H 3.400 . 3.400 2.761 2.413 3.478 0.078 6 0 "[ . 1]" 1
37 2 21 VAL H 2 22 MET H 3.400 . 3.400 2.563 2.279 2.737 . 0 0 "[ . 1]" 1
stop_
save_
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