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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411876 |
2azv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2azv
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 40
_Distance_constraint_stats_list.Viol_count 74
_Distance_constraint_stats_list.Viol_total 31.947
_Distance_constraint_stats_list.Viol_max 0.202
_Distance_constraint_stats_list.Viol_rms 0.0236
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0080
_Distance_constraint_stats_list.Viol_average_violations_only 0.0432
_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 3 ALA 0.072 0.024 8 0 "[ . 1]"
1 4 ILE 0.395 0.097 4 0 "[ . 1]"
1 5 ALA 0.218 0.127 10 0 "[ . 1]"
1 6 LYS 0.872 0.101 6 0 "[ . 1]"
1 9 PHE 0.203 0.095 5 0 "[ . 1]"
1 17 LEU 0.352 0.202 8 0 "[ . 1]"
1 19 PHE 0.203 0.095 5 0 "[ . 1]"
1 20 ARG 0.347 0.162 10 0 "[ . 1]"
1 22 GLY 0.218 0.127 10 0 "[ . 1]"
1 23 GLN 0.347 0.162 10 0 "[ . 1]"
1 25 LEU 0.072 0.024 8 0 "[ . 1]"
1 26 LYS 0.202 0.068 6 0 "[ . 1]"
1 28 LEU 0.179 0.059 10 0 "[ . 1]"
1 35 ASN 0.108 0.038 2 0 "[ . 1]"
1 37 TYR 0.176 0.081 3 0 "[ . 1]"
1 38 ARG 0.179 0.059 10 0 "[ . 1]"
1 39 ALA 0.071 0.068 9 0 "[ . 1]"
1 40 GLU 0.202 0.068 6 0 "[ . 1]"
1 41 LEU 0.000 0.000 . 0 "[ . 1]"
1 44 LYS 0.000 0.000 . 0 "[ . 1]"
1 46 GLY 0.071 0.068 9 0 "[ . 1]"
1 47 LEU 0.352 0.202 8 0 "[ . 1]"
1 48 ILE 0.176 0.081 3 0 "[ . 1]"
1 50 SER 0.108 0.038 2 0 "[ . 1]"
1 52 TYR 0.872 0.101 6 0 "[ . 1]"
1 54 GLU 0.395 0.097 4 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 1 3 ALA H 1 25 LEU O 1.800 . 2.300 2.017 1.755 2.295 . 0 0 "[ . 1]" 1
2 1 3 ALA N 1 25 LEU O 2.800 2.400 3.300 2.872 2.595 3.121 . 0 0 "[ . 1]" 1
3 1 3 ALA O 1 25 LEU H 1.800 . 2.300 2.271 2.077 2.324 0.024 8 0 "[ . 1]" 1
4 1 3 ALA O 1 25 LEU N 2.800 2.400 3.300 2.933 2.724 3.174 . 0 0 "[ . 1]" 1
5 1 4 ILE H 1 54 GLU O 1.800 . 2.300 2.247 2.003 2.363 0.063 8 0 "[ . 1]" 1
6 1 4 ILE N 1 54 GLU O 2.800 2.400 3.300 3.104 2.887 3.315 0.015 8 0 "[ . 1]" 1
7 1 4 ILE O 1 54 GLU H 1.800 . 2.300 2.018 1.615 2.397 0.097 4 0 "[ . 1]" 1
8 1 4 ILE O 1 54 GLU N 2.800 2.400 3.300 2.861 2.586 3.158 . 0 0 "[ . 1]" 1
9 1 5 ALA O 1 22 GLY H 1.800 . 2.300 2.092 1.731 2.427 0.127 10 0 "[ . 1]" 1
10 1 5 ALA O 1 22 GLY N 2.800 2.400 3.300 2.934 2.691 3.181 . 0 0 "[ . 1]" 1
11 1 6 LYS H 1 52 TYR O 1.800 . 2.300 2.354 2.253 2.401 0.101 6 0 "[ . 1]" 1
12 1 6 LYS N 1 52 TYR O 2.800 2.400 3.300 3.318 3.218 3.364 0.064 6 0 "[ . 1]" 1
13 1 9 PHE H 1 19 PHE O 1.800 . 2.300 1.884 1.735 2.160 . 0 0 "[ . 1]" 1
14 1 9 PHE N 1 19 PHE O 2.800 2.400 3.300 2.774 2.620 2.999 . 0 0 "[ . 1]" 1
15 1 9 PHE O 1 19 PHE H 1.800 . 2.300 2.133 1.797 2.395 0.095 5 0 "[ . 1]" 1
16 1 9 PHE O 1 19 PHE N 2.800 2.400 3.300 2.993 2.724 3.224 . 0 0 "[ . 1]" 1
17 1 17 LEU H 1 47 LEU O 1.800 . 2.300 2.247 2.049 2.502 0.202 8 0 "[ . 1]" 1
18 1 17 LEU N 1 47 LEU O 2.800 2.400 3.300 3.062 2.644 3.305 0.005 9 0 "[ . 1]" 1
19 1 20 ARG O 1 23 GLN H 1.800 . 2.300 2.240 2.066 2.462 0.162 10 0 "[ . 1]" 1
20 1 20 ARG O 1 23 GLN N 2.800 2.400 3.300 3.154 2.975 3.331 0.031 10 0 "[ . 1]" 1
21 1 26 LYS H 1 40 GLU O 1.800 . 2.300 2.241 1.937 2.368 0.068 6 0 "[ . 1]" 1
22 1 26 LYS N 1 40 GLU O 2.800 2.400 3.300 3.149 2.798 3.307 0.007 2 0 "[ . 1]" 1
23 1 26 LYS O 1 40 GLU H 1.800 . 2.300 2.036 1.546 2.325 0.025 8 0 "[ . 1]" 1
24 1 26 LYS O 1 40 GLU N 2.800 2.400 3.300 2.819 2.505 3.128 . 0 0 "[ . 1]" 1
25 1 28 LEU H 1 38 ARG O 1.800 . 2.300 2.233 1.790 2.359 0.059 10 0 "[ . 1]" 1
26 1 28 LEU N 1 38 ARG O 2.800 2.400 3.300 3.059 2.675 3.318 0.018 1 0 "[ . 1]" 1
27 1 35 ASN O 1 50 SER H 1.800 . 2.300 2.141 1.687 2.338 0.038 2 0 "[ . 1]" 1
28 1 35 ASN O 1 50 SER N 2.800 2.400 3.300 3.102 2.628 3.316 0.016 2 0 "[ . 1]" 1
29 1 37 TYR H 1 48 ILE O 1.800 . 2.300 2.147 1.835 2.381 0.081 3 0 "[ . 1]" 1
30 1 37 TYR N 1 48 ILE O 2.800 2.400 3.300 3.101 2.806 3.315 0.015 6 0 "[ . 1]" 1
31 1 37 TYR O 1 48 ILE H 1.800 . 2.300 2.008 1.777 2.270 . 0 0 "[ . 1]" 1
32 1 37 TYR O 1 48 ILE N 2.800 2.400 3.300 2.900 2.685 3.218 . 0 0 "[ . 1]" 1
33 1 39 ALA H 1 46 GLY O 1.800 . 2.300 2.011 1.703 2.298 . 0 0 "[ . 1]" 1
34 1 39 ALA N 1 46 GLY O 2.800 2.400 3.300 2.933 2.623 3.224 . 0 0 "[ . 1]" 1
35 1 39 ALA O 1 46 GLY H 1.800 . 2.300 2.154 1.658 2.368 0.068 9 0 "[ . 1]" 1
36 1 39 ALA O 1 46 GLY N 2.800 2.400 3.300 2.889 2.627 3.065 . 0 0 "[ . 1]" 1
37 1 41 LEU H 1 44 LYS O 1.800 . 2.300 1.734 1.628 1.991 . 0 0 "[ . 1]" 1
38 1 41 LEU N 1 44 LYS O 2.800 2.400 3.300 2.649 2.546 2.937 . 0 0 "[ . 1]" 1
39 1 41 LEU O 1 44 LYS H 1.800 . 2.300 1.846 1.743 2.085 . 0 0 "[ . 1]" 1
40 1 41 LEU O 1 44 LYS N 2.800 2.400 3.300 2.717 2.657 2.870 . 0 0 "[ . 1]" 1
stop_
save_
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