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 |
|
|
605580 |
5lcb   |
34012 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lcb
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 54
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 28.541
_Distance_constraint_stats_list.Viol_max 7.424
_Distance_constraint_stats_list.Viol_rms 1.4311
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5285
_Distance_constraint_stats_list.Viol_average_violations_only 3.1712
_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 6 VAL 8.744 4.021 1 1 [+]
1 7 PHE 0.000 0.000 . 0 "[ ]"
1 8 THR 5.553 3.997 1 1 [+]
1 9 ASP 0.000 0.000 . 0 "[ ]"
1 10 ILE 2.375 2.375 1 1 [+]
1 11 LEU 0.000 0.000 . 0 "[ ]"
1 12 ALA 15.890 7.424 1 1 [+]
1 13 ALA 11.869 7.424 1 1 [+]
1 14 ALA 11.869 7.424 1 1 [+]
1 15 GLY 2.375 2.375 1 1 [+]
1 16 ARG 0.000 0.000 . 0 "[ ]"
1 17 ILE 4.021 4.021 1 1 [+]
1 18 PHE 0.000 0.000 . 0 "[ ]"
1 19 GLU 0.000 0.000 . 0 "[ ]"
1 20 VAL 0.000 0.000 . 0 "[ ]"
1 21 MET 1.836 1.836 1 1 [+]
1 22 VAL 3.932 2.375 1 1 [+]
1 23 GLU 0.000 0.000 . 0 "[ ]"
1 24 GLY 7.332 4.445 1 1 [+]
1 25 HIS 0.000 0.000 . 0 "[ ]"
1 26 TRP 0.000 0.000 . 0 "[ ]"
1 27 GLU 1.836 1.836 1 1 [+]
1 28 THR 3.932 2.375 1 1 [+]
1 29 VAL 4.443 1.556 1 1 [+]
1 30 GLY 2.375 2.375 1 1 [+]
1 31 MET 0.000 0.000 . 0 "[ ]"
1 32 LEU 0.000 0.000 . 0 "[ ]"
1 33 PHE 0.000 0.000 . 0 "[ ]"
1 34 ASP 3.997 3.997 1 1 [+]
1 35 SER 17.213 7.424 1 1 [+]
1 36 LEU 0.000 0.000 . 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 LYS 0.000 0.000 . 0 "[ ]"
1 39 GLY 5.875 4.445 1 1 [+]
1 40 THR 6.372 3.997 1 1 [+]
1 41 MET 5.857 4.021 1 1 [+]
1 43 ILE 0.000 0.000 . 0 "[ ]"
1 44 ASN 11.869 7.424 1 1 [+]
1 46 ASN 11.869 7.424 1 1 [+]
1 47 ALA 2.375 2.375 1 1 [+]
1 48 TYR 0.000 0.000 . 0 "[ ]"
1 50 SER 0.000 0.000 . 0 "[ ]"
1 51 MET 11.869 7.424 1 1 [+]
1 52 GLY 0.000 0.000 . 0 "[ ]"
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 6 VAL C 1 8 THR CA 4.500 . 9.000 4.898 4.898 4.898 . 0 0 "[ ]" 1
2 1 6 VAL CA 1 21 MET CB 4.500 . 9.000 10.836 10.836 10.836 1.836 1 1 [+] 1
3 1 6 VAL CB 1 24 GLY CA 4.500 . 9.000 4.415 4.415 4.415 . 0 0 "[ ]" 1
4 1 6 VAL CB 1 47 ALA CA 4.500 . 9.000 8.553 8.553 8.553 . 0 0 "[ ]" 1
5 1 6 VAL CG1 1 12 ALA CA 4.500 . 9.000 5.508 5.508 5.508 . 0 0 "[ ]" 1
6 1 6 VAL CG1 1 21 MET CA 4.500 . 9.000 4.087 4.087 4.087 . 0 0 "[ ]" 1
7 1 6 VAL CG1 1 24 GLY CA 4.500 . 9.000 10.457 10.457 10.457 1.457 1 1 [+] 1
8 1 6 VAL CG1 1 24 GLY CA 4.500 . 9.000 10.430 10.430 10.430 1.430 1 1 [+] 1
9 1 6 VAL CG2 1 39 GLY CA 4.500 . 9.000 8.376 8.376 8.376 . 0 0 "[ ]" 1
10 1 6 VAL CG2 1 35 SER CA 4.500 . 9.000 13.021 13.021 13.021 4.021 1 1 [+] 1
11 1 6 VAL CG2 1 24 GLY CA 4.500 . 9.000 8.598 8.598 8.598 . 0 0 "[ ]" 1
12 1 7 PHE CA 1 8 THR CG2 4.500 . 9.000 6.078 6.078 6.078 . 0 0 "[ ]" 1
13 1 7 PHE CA 1 8 THR CB 4.500 . 9.000 4.611 4.611 4.611 . 0 0 "[ ]" 1
14 1 7 PHE CA 1 11 LEU CD2 4.500 . 9.000 8.961 8.961 8.961 . 0 0 "[ ]" 1
15 1 7 PHE CA 1 12 ALA CA 4.500 . 9.000 5.601 5.601 5.601 . 0 0 "[ ]" 1
16 1 8 THR CA 1 9 ASP CA 4.500 . 9.000 3.745 3.745 3.745 . 0 0 "[ ]" 1
17 1 8 THR CA 1 34 ASP CB 4.500 . 9.000 12.997 12.997 12.997 3.997 1 1 [+] 1
18 1 8 THR CB 1 9 ASP CA 4.500 . 9.000 4.187 4.187 4.187 . 0 0 "[ ]" 1
19 1 8 THR CB 1 27 GLU CD 4.500 . 9.000 6.036 6.036 6.036 . 0 0 "[ ]" 1
20 1 8 THR CB 1 35 SER CA 4.500 . 9.000 10.556 10.556 10.556 1.556 1 1 [+] 1
21 1 8 THR CG2 1 13 ALA CA 4.500 . 9.000 6.807 6.807 6.807 . 0 0 "[ ]" 1
22 1 8 THR CG2 1 10 ILE CA 4.500 . 9.000 6.548 6.548 6.548 . 0 0 "[ ]" 1
23 1 8 THR CG2 1 15 GLY CA 4.500 . 9.000 6.816 6.816 6.816 . 0 0 "[ ]" 1
24 1 8 THR CG2 1 24 GLY CA 4.500 . 9.000 4.730 4.730 4.730 . 0 0 "[ ]" 1
25 1 9 ASP CA 1 30 GLY CA 4.500 . 9.000 3.633 3.633 3.633 . 0 0 "[ ]" 1
26 1 9 ASP CA 1 17 ILE CD1 4.500 . 9.000 6.106 6.106 6.106 . 0 0 "[ ]" 1
27 1 9 ASP CB 1 12 ALA CA 4.500 . 9.000 4.123 4.123 4.123 . 0 0 "[ ]" 1
28 1 10 ILE C 1 47 ALA CA 4.500 . 9.000 11.375 11.375 11.375 2.375 1 1 [+] 1
29 1 10 ILE CA 1 11 LEU CD2 4.500 . 9.000 7.287 7.287 7.287 . 0 0 "[ ]" 1
30 1 11 LEU CD2 1 12 ALA CA 4.500 . 9.000 5.527 5.527 5.527 . 0 0 "[ ]" 1
31 1 11 LEU CG 1 12 ALA CA 4.500 . 9.000 4.438 4.438 4.438 . 0 0 "[ ]" 1
32 1 12 ALA CA 1 18 PHE CB 4.500 . 9.000 5.366 5.366 5.366 . 0 0 "[ ]" 1
33 1 12 ALA CA 1 24 GLY CA 2.500 . 5.000 9.445 9.445 9.445 4.445 1 1 [+] 1
34 1 12 ALA CA 1 35 SER CA 4.500 . 9.000 16.424 16.424 16.424 7.424 1 1 [+] 1
35 1 13 ALA CA 1 17 ILE CA 4.500 . 9.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
36 1 13 ALA CA 1 17 ILE CD1 4.500 . 9.000 3.954 3.954 3.954 . 0 0 "[ ]" 1
37 1 13 ALA CB 1 35 SER CA 4.500 . 9.000 4.862 4.862 4.862 . 0 0 "[ ]" 1
38 1 13 ALA CB 1 35 SER CA 4.500 . 9.000 4.862 4.862 4.862 . 0 0 "[ ]" 1
39 1 15 GLY CA 1 21 MET CB 4.500 . 9.000 5.873 5.873 5.873 . 0 0 "[ ]" 1
40 1 17 ILE CA 1 18 PHE CB 4.500 . 9.000 4.467 4.467 4.467 . 0 0 "[ ]" 1
41 1 17 ILE CA 1 21 MET CB 4.500 . 9.000 4.617 4.617 4.617 . 0 0 "[ ]" 1
42 1 17 ILE CA 1 21 MET CA 4.500 . 9.000 3.378 3.378 3.378 . 0 0 "[ ]" 1
43 1 17 ILE CA 1 21 MET CE 4.500 . 9.000 7.018 7.018 7.018 . 0 0 "[ ]" 1
44 1 19 GLU CB 1 47 ALA CA 4.500 . 9.000 8.571 8.571 8.571 . 0 0 "[ ]" 1
45 1 23 GLU CB 1 24 GLY CA 4.500 . 9.000 4.268 4.268 4.268 . 0 0 "[ ]" 1
46 1 23 GLU CG 1 35 SER CA 4.500 . 9.000 6.321 6.321 6.321 . 0 0 "[ ]" 1
47 1 24 GLY CA 1 25 HIS CA 4.500 . 9.000 3.783 3.783 3.783 . 0 0 "[ ]" 1
48 1 25 HIS CA 1 28 THR CG2 4.500 . 9.000 6.486 6.486 6.486 . 0 0 "[ ]" 1
49 1 25 HIS CA 1 43 ILE CD1 4.500 . 9.000 8.114 8.114 8.114 . 0 0 "[ ]" 1
50 1 26 TRP CA 1 28 THR CA 4.500 . 9.000 3.706 3.706 3.706 . 0 0 "[ ]" 1
51 1 26 TRP CA 1 28 THR CA 4.500 . 9.000 3.730 3.730 3.730 . 0 0 "[ ]" 1
52 1 26 TRP CA 1 29 VAL C 4.500 . 9.000 3.831 3.831 3.831 . 0 0 "[ ]" 1
53 1 26 TRP CA 1 29 VAL CG2 4.500 . 9.000 5.058 5.058 5.058 . 0 0 "[ ]" 1
54 1 36 LEU CG 1 37 GLY CA 4.500 . 9.000 4.174 4.174 4.174 . 0 0 "[ ]" 1
stop_
save_
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