NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589191 |
2n08   |
25517 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n08
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 66
_Distance_constraint_stats_list.Viol_count 111
_Distance_constraint_stats_list.Viol_total 164.782
_Distance_constraint_stats_list.Viol_max 0.400
_Distance_constraint_stats_list.Viol_rms 0.0269
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0742
_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 HIS 2.504 0.400 3 0 "[ . 1 . 2]"
1 2 ALA 0.974 0.257 8 0 "[ . 1 . 2]"
1 3 GLU 1.721 0.199 2 0 "[ . 1 . 2]"
1 4 GLY 2.069 0.400 3 0 "[ . 1 . 2]"
1 5 THR 2.653 0.242 6 0 "[ . 1 . 2]"
1 6 PHE 0.347 0.098 11 0 "[ . 1 . 2]"
1 7 THR 2.451 0.162 19 0 "[ . 1 . 2]"
1 8 SER 1.063 0.066 9 0 "[ . 1 . 2]"
1 9 ASP 0.435 0.097 12 0 "[ . 1 . 2]"
1 10 PHE 0.985 0.071 9 0 "[ . 1 . 2]"
1 11 PHE 1.277 0.087 6 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 HIS HA 1 2 ALA H 0.000 . 2.700 2.175 2.103 2.293 . 0 0 "[ . 1 . 2]" 1
2 1 1 HIS HA 1 3 GLU H 0.000 . 6.000 5.015 3.579 6.199 0.199 2 0 "[ . 1 . 2]" 1
3 1 1 HIS HA 1 4 GLY H 0.000 . 6.000 5.124 4.196 6.400 0.400 3 0 "[ . 1 . 2]" 1
4 1 1 HIS HB3 1 2 ALA H 0.000 . 3.500 3.285 2.768 3.757 0.257 8 0 "[ . 1 . 2]" 1
5 1 1 HIS HB2 1 2 ALA H 0.000 . 5.000 3.943 2.619 4.329 . 0 0 "[ . 1 . 2]" 1
6 1 1 HIS HA 1 2 ALA MB 0.000 . 5.000 4.050 3.938 4.183 . 0 0 "[ . 1 . 2]" 1
7 1 2 ALA H 1 3 GLU H 0.000 . 5.000 3.573 2.582 4.641 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA MB 1 3 GLU H 0.000 . 4.200 2.441 1.806 3.621 . 0 0 "[ . 1 . 2]" 1
9 1 2 ALA MB 1 4 GLY H 0.000 . 6.000 3.731 2.373 4.731 . 0 0 "[ . 1 . 2]" 1
10 1 2 ALA MB 1 5 THR H 0.000 . 6.000 4.488 3.100 5.230 . 0 0 "[ . 1 . 2]" 1
11 1 3 GLU HA 1 4 GLY H 0.000 . 3.500 3.368 2.837 3.575 0.075 16 0 "[ . 1 . 2]" 1
12 1 3 GLU HA 1 5 THR H 0.000 . 6.000 4.537 3.866 4.958 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLU HA 1 6 PHE H 0.000 . 6.000 3.869 3.472 4.581 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLU HA 1 7 THR H 0.000 . 6.000 4.546 3.829 5.534 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLU H 1 4 GLY H 0.000 . 3.500 2.737 2.394 3.567 0.067 16 0 "[ . 1 . 2]" 1
16 1 3 GLU H 1 5 THR H 0.000 . 6.000 4.357 3.939 4.950 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLU HB3 1 4 GLY H 0.000 . 5.000 3.522 2.385 4.635 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLU HB2 1 4 GLY H 0.000 . 5.000 3.709 2.399 4.480 . 0 0 "[ . 1 . 2]" 1
19 1 2 ALA MB 1 3 GLU HA 0.000 . 6.000 4.100 3.810 4.991 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLY HA3 1 5 THR H 0.000 . 3.500 2.787 2.645 3.057 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLY HA3 1 7 THR H 0.000 . 6.000 4.746 4.531 4.965 . 0 0 "[ . 1 . 2]" 1
22 1 4 GLY HA3 1 8 SER H 0.000 . 6.000 5.196 4.510 5.373 . 0 0 "[ . 1 . 2]" 1
23 1 4 GLY H 1 5 THR H 0.000 . 3.500 2.556 2.015 2.918 . 0 0 "[ . 1 . 2]" 1
24 1 4 GLY HA3 1 5 THR HB 0.000 . 6.000 5.505 4.862 6.111 0.111 6 0 "[ . 1 . 2]" 1
25 1 4 GLY HA3 1 7 THR HB 0.000 . 6.000 4.509 3.445 5.054 . 0 0 "[ . 1 . 2]" 1
26 1 5 THR HA 1 6 PHE H 0.000 . 5.000 3.553 3.531 3.591 . 0 0 "[ . 1 . 2]" 1
27 1 5 THR HA 1 7 THR H 0.000 . 5.000 4.346 4.182 4.502 . 0 0 "[ . 1 . 2]" 1
28 1 4 GLY H 1 5 THR HA 0.000 . 6.000 5.154 4.687 5.457 . 0 0 "[ . 1 . 2]" 1
29 1 5 THR H 1 6 PHE H 0.000 . 5.000 2.743 2.534 3.108 . 0 0 "[ . 1 . 2]" 1
30 1 5 THR H 1 7 THR H 0.000 . 5.000 4.205 3.949 4.435 . 0 0 "[ . 1 . 2]" 1
31 1 5 THR HB 1 6 PHE H 0.000 . 5.000 3.069 2.256 3.987 . 0 0 "[ . 1 . 2]" 1
32 1 5 THR HB 1 7 THR H 0.000 . 6.000 5.292 4.635 5.926 . 0 0 "[ . 1 . 2]" 1
33 1 5 THR HB 1 8 SER H 0.000 . 6.000 5.567 5.015 5.871 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLY H 1 5 THR HB 0.000 . 6.000 5.212 4.175 6.242 0.242 6 0 "[ . 1 . 2]" 1
35 1 5 THR HA 1 7 THR HB 0.000 . 5.000 5.060 4.985 5.162 0.162 19 0 "[ . 1 . 2]" 1
36 1 5 THR HA 1 6 PHE QB 0.000 . 6.000 5.265 5.194 5.390 . 0 0 "[ . 1 . 2]" 1
37 1 6 PHE H 1 7 THR H 0.000 . 5.000 2.733 2.599 2.886 . 0 0 "[ . 1 . 2]" 1
38 1 6 PHE HB3 1 7 THR H 0.000 . 3.500 2.894 2.550 3.508 0.008 20 0 "[ . 1 . 2]" 1
39 1 5 THR H 1 6 PHE HB3 0.000 . 6.000 5.409 4.862 6.098 0.098 11 0 "[ . 1 . 2]" 1
40 1 6 PHE HB2 1 7 THR H 0.000 . 5.000 3.484 2.658 3.944 . 0 0 "[ . 1 . 2]" 1
41 1 5 THR H 1 6 PHE HB2 0.000 . 6.000 4.947 4.542 5.612 . 0 0 "[ . 1 . 2]" 1
42 1 7 THR HA 1 8 SER H 0.000 . 3.500 3.553 3.534 3.566 0.066 9 0 "[ . 1 . 2]" 1
43 1 7 THR HA 1 9 ASP H 0.000 . 5.000 4.568 4.290 5.097 0.097 12 0 "[ . 1 . 2]" 1
44 1 7 THR HA 1 10 PHE H 0.000 . 5.000 3.848 3.457 5.047 0.047 12 0 "[ . 1 . 2]" 1
45 1 7 THR HA 1 11 PHE H 0.000 . 6.000 4.449 3.155 5.865 . 0 0 "[ . 1 . 2]" 1
46 1 6 PHE H 1 7 THR HA 0.000 . 6.000 5.330 5.202 5.457 . 0 0 "[ . 1 . 2]" 1
47 1 7 THR H 1 8 SER H 0.000 . 3.500 2.748 2.581 2.900 . 0 0 "[ . 1 . 2]" 1
48 1 7 THR H 1 9 ASP H 0.000 . 6.000 4.192 3.951 4.497 . 0 0 "[ . 1 . 2]" 1
49 1 7 THR HB 1 8 SER H 0.000 . 3.500 2.483 2.317 2.670 . 0 0 "[ . 1 . 2]" 1
50 1 7 THR HA 1 10 PHE QB 0.000 . 6.000 3.393 2.342 5.180 . 0 0 "[ . 1 . 2]" 1
51 1 8 SER HA 1 9 ASP H 0.000 . 5.000 3.549 3.504 3.587 . 0 0 "[ . 1 . 2]" 1
52 1 8 SER HA 1 11 PHE H 0.000 . 6.000 3.965 3.404 5.116 . 0 0 "[ . 1 . 2]" 1
53 1 8 SER HA 1 10 PHE H 0.000 . 6.000 4.649 4.222 5.471 . 0 0 "[ . 1 . 2]" 1
54 1 7 THR H 1 8 SER HA 0.000 . 6.000 5.341 5.194 5.463 . 0 0 "[ . 1 . 2]" 1
55 1 8 SER H 1 9 ASP H 0.000 . 3.500 2.703 2.528 2.904 . 0 0 "[ . 1 . 2]" 1
56 1 8 SER QB 1 9 ASP H 0.000 . 6.000 2.645 2.379 3.368 . 0 0 "[ . 1 . 2]" 1
57 1 7 THR H 1 8 SER QB 0.000 . 6.000 4.622 4.334 5.252 . 0 0 "[ . 1 . 2]" 1
58 1 9 ASP H 1 10 PHE H 0.000 . 3.500 2.769 2.532 3.009 . 0 0 "[ . 1 . 2]" 1
59 1 9 ASP HB3 1 10 PHE H 0.000 . 5.000 2.996 2.303 4.104 . 0 0 "[ . 1 . 2]" 1
60 1 9 ASP HB2 1 10 PHE H 0.000 . 5.000 3.432 2.289 3.948 . 0 0 "[ . 1 . 2]" 1
61 1 9 ASP HB2 1 11 PHE H 0.000 . 6.000 5.656 4.840 6.087 0.087 6 0 "[ . 1 . 2]" 1
62 1 9 ASP HB3 1 11 PHE H 0.000 . 6.000 5.321 4.722 6.076 0.076 10 0 "[ . 1 . 2]" 1
63 1 10 PHE HA 1 11 PHE H 0.000 . 3.500 3.430 2.618 3.571 0.071 9 0 "[ . 1 . 2]" 1
64 1 10 PHE HB3 1 11 PHE H 0.000 . 5.000 3.262 2.451 4.645 . 0 0 "[ . 1 . 2]" 1
65 1 10 PHE HB2 1 11 PHE H 0.000 . 5.000 3.463 2.452 4.649 . 0 0 "[ . 1 . 2]" 1
66 1 10 PHE H 1 11 PHE HA 0.000 . 6.000 5.361 5.159 5.567 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 36.563
_Distance_constraint_stats_list.Viol_max 0.126
_Distance_constraint_stats_list.Viol_rms 0.0263
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0114
_Distance_constraint_stats_list.Viol_average_violations_only 0.0457
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 HIS 1.132 0.126 17 0 "[ . 1 . 2]"
1 4 GLY 0.426 0.072 8 0 "[ . 1 . 2]"
1 5 THR 1.132 0.126 17 0 "[ . 1 . 2]"
1 6 PHE 0.270 0.083 8 0 "[ . 1 . 2]"
1 8 SER 0.426 0.072 8 0 "[ . 1 . 2]"
1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PHE 0.270 0.083 8 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 HIS O 1 5 THR H 1.880 . 2.300 2.217 1.686 2.426 0.126 17 0 "[ . 1 . 2]" 2
2 1 1 HIS O 1 5 THR N 2.880 2.580 3.300 3.139 2.586 3.358 0.058 1 0 "[ . 1 . 2]" 2
3 1 4 GLY O 1 8 SER H 1.880 . 2.300 2.263 1.880 2.372 0.072 8 0 "[ . 1 . 2]" 2
4 1 4 GLY O 1 8 SER N 2.880 2.580 3.300 3.202 2.837 3.311 0.011 9 0 "[ . 1 . 2]" 2
5 1 6 PHE O 1 10 PHE H 1.880 . 2.300 2.104 1.768 2.383 0.083 8 0 "[ . 1 . 2]" 2
6 1 6 PHE O 1 10 PHE N 2.880 2.580 3.300 3.014 2.706 3.324 0.024 8 0 "[ . 1 . 2]" 2
7 1 5 THR O 1 9 ASP H 1.880 . 2.300 2.005 1.700 2.263 . 0 0 "[ . 1 . 2]" 2
8 1 5 THR O 1 9 ASP N 2.880 2.580 3.300 2.940 2.646 3.203 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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