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 |
|
|
516199 |
1vrv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vrv
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 59
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.079
_Distance_constraint_stats_list.Viol_max 0.048
_Distance_constraint_stats_list.Viol_rms 0.0074
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0394
_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 8 VAL 0.000 0.000 . 0 "[ ]"
1 11 ASP 0.000 0.000 . 0 "[ ]"
1 12 ALA 0.000 0.000 . 0 "[ ]"
1 13 GLY 0.000 0.000 . 0 "[ ]"
1 14 MET 0.031 0.031 1 0 "[ ]"
1 15 GLY 0.000 0.000 . 0 "[ ]"
1 16 SER 0.000 0.000 . 0 "[ ]"
1 17 SER 0.000 0.000 . 0 "[ ]"
1 18 ALA 0.031 0.031 1 0 "[ ]"
1 19 MET 0.048 0.048 1 0 "[ ]"
1 20 GLY 0.048 0.048 1 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 GLY 0.000 0.000 . 0 "[ ]"
1 40 ASN 0.000 0.000 . 0 "[ ]"
1 41 SER 0.000 0.000 . 0 "[ ]"
1 42 ALA 0.000 0.000 . 0 "[ ]"
1 43 ILE 0.000 0.000 . 0 "[ ]"
1 59 LEU 0.000 0.000 . 0 "[ ]"
1 78 PHE 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 12 ALA H 1 12 ALA MB 3.000 . 3.500 2.355 2.355 2.355 . 0 0 "[ ]" 1
2 1 14 MET H 1 14 MET QG 3.000 . 3.500 2.947 2.947 2.947 . 0 0 "[ ]" 1
3 1 18 ALA H 1 18 ALA MB 2.500 . 2.900 2.021 2.021 2.021 . 0 0 "[ ]" 1
4 1 19 MET H 1 19 MET QB 3.000 . 3.500 2.514 2.514 2.514 . 0 0 "[ ]" 1
5 1 19 MET H 1 19 MET QG 3.000 . 3.500 1.927 1.927 1.927 . 0 0 "[ ]" 1
6 1 12 ALA MB 1 13 GLY H 3.000 . 3.800 3.014 3.014 3.014 . 0 0 "[ ]" 1
7 1 13 GLY QA 1 14 MET H 4.000 . 5.000 2.788 2.788 2.788 . 0 0 "[ ]" 1
8 1 17 SER H 1 18 ALA H 3.000 . 3.500 2.723 2.723 2.723 . 0 0 "[ ]" 1
9 1 17 SER HA 1 18 ALA H 4.000 . 5.000 3.513 3.513 3.513 . 0 0 "[ ]" 1
10 1 18 ALA MB 1 19 MET QG 3.000 . 3.800 2.820 2.820 2.820 . 0 0 "[ ]" 1
11 1 18 ALA MB 1 19 MET H 2.500 . 2.900 2.624 2.624 2.624 . 0 0 "[ ]" 1
12 1 18 ALA H 1 19 MET H 3.000 . 3.500 2.698 2.698 2.698 . 0 0 "[ ]" 1
13 1 18 ALA HA 1 19 MET H 4.000 . 5.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
14 1 19 MET HA 1 20 GLY H 3.000 . 3.500 3.548 3.548 3.548 0.048 1 0 "[ ]" 1
15 1 19 MET H 1 20 GLY H 3.000 . 3.500 2.606 2.606 2.606 . 0 0 "[ ]" 1
16 1 19 MET QB 1 20 GLY H 3.000 . 3.500 2.374 2.374 2.374 . 0 0 "[ ]" 1
17 1 12 ALA MB 1 14 MET H 3.000 . 4.000 2.612 2.612 2.612 . 0 0 "[ ]" 1
18 1 14 MET HA 1 18 ALA MB 3.000 . 4.000 4.031 4.031 4.031 0.031 1 0 "[ ]" 1
19 1 14 MET QB 1 18 ALA MB 4.000 . 6.000 4.985 4.985 4.985 . 0 0 "[ ]" 1
20 1 14 MET HA 1 18 ALA H 4.000 . 5.000 4.777 4.777 4.777 . 0 0 "[ ]" 1
21 1 15 GLY QA 1 18 ALA MB 4.000 . 5.000 3.369 3.369 3.369 . 0 0 "[ ]" 1
22 1 15 GLY QA 1 18 ALA H 4.000 . 5.000 3.843 3.843 3.843 . 0 0 "[ ]" 1
23 1 16 SER HA 1 19 MET QB 3.000 . 3.800 3.424 3.424 3.424 . 0 0 "[ ]" 1
24 1 16 SER HA 1 18 ALA H 4.000 . 5.000 4.012 4.012 4.012 . 0 0 "[ ]" 1
25 1 16 SER HA 1 19 MET H 4.000 . 5.000 3.447 3.447 3.447 . 0 0 "[ ]" 1
26 1 16 SER HA 1 20 GLY H 4.000 . 5.500 4.147 4.147 4.147 . 0 0 "[ ]" 1
27 1 16 SER HA 1 18 ALA MB 4.000 . 5.500 4.605 4.605 4.605 . 0 0 "[ ]" 1
28 1 17 SER HA 1 20 GLY H 4.000 . 5.000 3.792 3.792 3.792 . 0 0 "[ ]" 1
29 1 17 SER HA 1 21 ALA H 4.000 . 5.000 3.851 3.851 3.851 . 0 0 "[ ]" 1
30 1 18 ALA MB 1 21 ALA MB 3.000 . 4.300 4.156 4.156 4.156 . 0 0 "[ ]" 1
31 1 18 ALA HA 1 21 ALA H 3.000 . 4.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
32 1 18 ALA HA 1 21 ALA MB 3.000 . 3.800 2.893 2.893 2.893 . 0 0 "[ ]" 1
33 1 18 ALA H 1 20 GLY H 4.000 . 5.000 4.302 4.302 4.302 . 0 0 "[ ]" 1
34 1 19 MET HA 1 22 GLY H 3.000 . 3.500 3.446 3.446 3.446 . 0 0 "[ ]" 1
35 1 19 MET H 1 21 ALA H 4.000 . 5.000 4.095 4.095 4.095 . 0 0 "[ ]" 1
36 1 8 VAL MG1 1 17 SER HA 3.000 . 3.800 2.076 2.076 2.076 . 0 0 "[ ]" 1
37 1 8 VAL MG1 1 17 SER QB 3.000 . 3.800 2.512 2.512 2.512 . 0 0 "[ ]" 1
38 1 8 VAL HB 1 17 SER QB 4.000 . 5.000 3.381 3.381 3.381 . 0 0 "[ ]" 1
39 1 8 VAL HB 1 17 SER HA 4.000 . 5.000 3.703 3.703 3.703 . 0 0 "[ ]" 1
40 1 11 ASP HA 1 43 ILE MD 3.000 . 3.800 2.981 2.981 2.981 . 0 0 "[ ]" 1
41 1 11 ASP HA 1 59 LEU QD 3.000 . 4.300 2.963 2.963 2.963 . 0 0 "[ ]" 1
42 1 11 ASP QB 1 43 ILE MD 3.000 . 4.300 4.025 4.025 4.025 . 0 0 "[ ]" 1
43 1 11 ASP QB 1 59 LEU MD1 3.000 . 4.300 2.649 2.649 2.649 . 0 0 "[ ]" 1
44 1 11 ASP QB 1 59 LEU MD2 3.000 . 4.300 3.187 3.187 3.187 . 0 0 "[ ]" 1
45 1 11 ASP HA 1 43 ILE HB 4.000 . 5.000 4.057 4.057 4.057 . 0 0 "[ ]" 1
46 1 11 ASP HA 1 43 ILE QG 4.000 . 5.000 3.968 3.968 3.968 . 0 0 "[ ]" 1
47 1 12 ALA HA 1 42 ALA MB 3.000 . 3.800 3.379 3.379 3.379 . 0 0 "[ ]" 1
48 1 13 GLY QA 1 42 ALA HA 3.000 . 3.300 2.363 2.363 2.363 . 0 0 "[ ]" 1
49 1 13 GLY QA 1 42 ALA MB 3.000 . 3.800 3.111 3.111 3.111 . 0 0 "[ ]" 1
50 1 13 GLY QA 1 41 SER HA 3.000 . 3.800 3.792 3.792 3.792 . 0 0 "[ ]" 1
51 1 13 GLY QA 1 42 ALA H 4.000 . 5.000 3.472 3.472 3.472 . 0 0 "[ ]" 1
52 1 14 MET HA 1 40 ASN QD 4.000 . 5.000 4.686 4.686 4.686 . 0 0 "[ ]" 1
53 1 16 SER QB 1 78 PHE QB 4.000 . 5.000 3.641 3.641 3.641 . 0 0 "[ ]" 1
54 1 16 SER QB 1 78 PHE QD 3.000 . 3.300 2.219 2.219 2.219 . 0 0 "[ ]" 1
55 1 17 SER HA 1 40 ASN QB 4.000 . 5.000 4.086 4.086 4.086 . 0 0 "[ ]" 1
56 1 17 SER HA 1 40 ASN QD 4.000 . 6.000 4.594 4.594 4.594 . 0 0 "[ ]" 1
57 1 18 ALA HA 1 40 ASN QB 4.000 . 5.000 3.886 3.886 3.886 . 0 0 "[ ]" 1
58 1 18 ALA MB 1 40 ASN QD 4.000 . 5.000 3.037 3.037 3.037 . 0 0 "[ ]" 1
59 1 18 ALA HA 1 40 ASN QD 4.000 . 5.000 1.998 1.998 1.998 . 0 0 "[ ]" 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 10
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 8 VAL 0.000 0.000 . 0 "[ ]"
1 17 SER 0.000 0.000 . 0 "[ ]"
1 18 ALA 0.000 0.000 . 0 "[ ]"
1 19 MET 0.000 0.000 . 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 GLY 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 39 THR 0.000 0.000 . 0 "[ ]"
1 41 SER 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 8 VAL H 1 39 THR O 2.000 . 2.300 2.300 2.300 2.300 . 0 0 "[ ]" 2
2 1 8 VAL N 1 39 THR O 3.000 2.500 3.300 3.210 3.210 3.210 . 0 0 "[ ]" 2
3 1 8 VAL O 1 41 SER H 2.000 . 2.300 2.193 2.193 2.193 . 0 0 "[ ]" 2
4 1 8 VAL O 1 41 SER N 3.000 2.500 3.300 3.142 3.142 3.142 . 0 0 "[ ]" 2
5 1 17 SER O 1 21 ALA H 2.000 . 2.300 2.135 2.135 2.135 . 0 0 "[ ]" 2
6 1 17 SER O 1 21 ALA N 3.000 2.500 3.300 3.061 3.061 3.061 . 0 0 "[ ]" 2
7 1 18 ALA O 1 22 GLY H 2.000 . 2.500 2.240 2.240 2.240 . 0 0 "[ ]" 2
8 1 18 ALA O 1 22 GLY N 3.000 2.500 3.500 3.174 3.174 3.174 . 0 0 "[ ]" 2
9 1 19 MET O 1 23 VAL H 2.000 . 2.300 2.079 2.079 2.079 . 0 0 "[ ]" 2
10 1 19 MET O 1 23 VAL N 3.000 2.500 3.300 3.059 3.059 3.059 . 0 0 "[ ]" 2
stop_
save_
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