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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482687 |
1rvs   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rvs
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 34
_Distance_constraint_stats_list.Viol_count 76
_Distance_constraint_stats_list.Viol_total 78.350
_Distance_constraint_stats_list.Viol_max 0.096
_Distance_constraint_stats_list.Viol_rms 0.0192
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0515
_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 1 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 THR 0.005 0.005 19 0 "[ . 1 . 2]"
1 3 ILE 0.734 0.049 10 0 "[ . 1 . 2]"
1 4 ALA 0.729 0.049 10 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LEU 1.378 0.067 13 0 "[ . 1 . 2]"
1 8 SER 3.079 0.096 13 0 "[ . 1 . 2]"
1 9 PRO 1.805 0.096 13 0 "[ . 1 . 2]"
1 10 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 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 1 TYR CB 1 2 THR N 3.300 2.970 3.630 3.106 3.057 3.134 . 0 0 "[ . 1 . 2]" 1
2 1 1 TYR CG 1 1 TYR N 3.180 2.980 3.380 3.166 3.007 3.333 . 0 0 "[ . 1 . 2]" 1
3 1 1 TYR CG 1 2 THR N 3.500 3.500 8.000 4.299 4.115 4.439 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR CB 1 3 ILE N 3.500 3.150 3.850 3.360 3.293 3.448 . 0 0 "[ . 1 . 2]" 1
5 1 2 THR CG2 1 2 THR N 3.600 3.240 3.960 3.803 3.769 3.816 . 0 0 "[ . 1 . 2]" 1
6 1 2 THR CG2 1 3 ILE N 3.200 2.880 3.520 3.419 3.309 3.525 0.005 19 0 "[ . 1 . 2]" 1
7 1 3 ILE CB 1 4 ALA N 3.400 3.060 3.740 3.287 3.271 3.305 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE CD1 1 3 ILE N 4.600 4.140 5.060 4.307 4.166 4.416 . 0 0 "[ . 1 . 2]" 1
9 1 3 ILE CD1 1 4 ALA N 5.700 5.130 6.270 5.700 5.653 5.749 . 0 0 "[ . 1 . 2]" 1
10 1 3 ILE CG1 1 3 ILE N 3.100 2.790 3.410 3.090 3.057 3.128 . 0 0 "[ . 1 . 2]" 1
11 1 3 ILE CG1 1 4 ALA N 4.000 3.600 4.400 4.436 4.425 4.449 0.049 10 0 "[ . 1 . 2]" 1
12 1 3 ILE CG2 1 3 ILE N 3.800 3.420 4.180 3.808 3.800 3.822 . 0 0 "[ . 1 . 2]" 1
13 1 3 ILE CG2 1 4 ALA N 3.100 2.790 3.410 3.078 3.056 3.132 . 0 0 "[ . 1 . 2]" 1
14 1 4 ALA C 1 6 LEU N 4.250 4.100 4.700 4.340 4.158 4.458 . 0 0 "[ . 1 . 2]" 1
15 1 4 ALA CB 1 5 ALA N 3.500 3.150 3.850 3.378 3.295 3.452 . 0 0 "[ . 1 . 2]" 1
16 1 5 ALA CB 1 6 LEU N 3.300 2.970 3.630 3.412 3.308 3.528 . 0 0 "[ . 1 . 2]" 1
17 1 6 LEU CB 1 7 LEU N 3.600 3.240 3.960 3.435 3.328 3.581 . 0 0 "[ . 1 . 2]" 1
18 1 6 LEU CD1 1 6 LEU N 4.200 3.780 4.620 4.376 4.296 4.450 . 0 0 "[ . 1 . 2]" 1
19 1 6 LEU CD1 1 7 LEU N 3.400 3.060 3.740 3.629 3.499 3.722 . 0 0 "[ . 1 . 2]" 1
20 1 6 LEU N 1 7 LEU CA 4.560 4.440 5.180 4.723 4.605 4.789 . 0 0 "[ . 1 . 2]" 1
21 1 7 LEU CB 1 8 SER N 3.800 3.600 4.000 3.536 3.533 3.542 0.067 13 0 "[ . 1 . 2]" 1
22 1 7 LEU CD1 1 7 LEU N 3.500 3.500 8.000 4.404 4.333 4.439 . 0 0 "[ . 1 . 2]" 1
23 1 7 LEU CD1 1 8 SER N 3.500 3.500 8.000 5.959 5.931 5.998 . 0 0 "[ . 1 . 2]" 1
24 1 7 LEU CD2 1 7 LEU N 3.200 2.880 3.520 3.518 3.453 3.541 0.021 12 0 "[ . 1 . 2]" 1
25 1 7 LEU CD2 1 8 SER N 5.500 4.950 6.050 4.980 4.955 5.024 . 0 0 "[ . 1 . 2]" 1
26 1 7 LEU CG 1 7 LEU N 3.000 2.700 3.300 2.999 2.954 3.016 . 0 0 "[ . 1 . 2]" 1
27 1 7 LEU CG 1 8 SER N 4.600 4.140 5.060 4.842 4.833 4.850 . 0 0 "[ . 1 . 2]" 1
28 1 8 SER C 1 10 TYR N 4.060 4.000 4.420 4.069 4.003 4.171 . 0 0 "[ . 1 . 2]" 1
29 1 8 SER N 1 9 PRO CD 3.200 2.880 3.520 3.610 3.606 3.616 0.096 13 0 "[ . 1 . 2]" 1
30 1 9 PRO CB 1 10 TYR N 3.700 3.330 4.070 3.375 3.331 3.461 . 0 0 "[ . 1 . 2]" 1
31 1 9 PRO CG 1 9 PRO N 2.300 2.070 2.530 2.335 2.315 2.344 . 0 0 "[ . 1 . 2]" 1
32 1 9 PRO CG 1 10 TYR N 3.500 3.500 8.000 4.430 4.313 4.661 . 0 0 "[ . 1 . 2]" 1
33 1 10 TYR CG 1 10 TYR N 2.800 2.800 8.000 3.464 3.133 3.795 . 0 0 "[ . 1 . 2]" 1
34 1 10 TYR N 1 11 SER CA 5.000 4.500 6.800 4.790 4.725 4.851 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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