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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637585 |
6a5i   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6a5i
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 20
_Distance_constraint_stats_list.Viol_count 76
_Distance_constraint_stats_list.Viol_total 68.595
_Distance_constraint_stats_list.Viol_max 0.386
_Distance_constraint_stats_list.Viol_rms 0.0340
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0086
_Distance_constraint_stats_list.Viol_average_violations_only 0.0451
_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 20 ILE 0.132 0.031 5 0 "[ . 1 . 2]"
1 22 ARG 0.702 0.056 11 0 "[ . 1 . 2]"
1 24 TYR 0.017 0.017 4 0 "[ . 1 . 2]"
1 26 ASN 0.092 0.046 18 0 "[ . 1 . 2]"
1 31 LYS 0.092 0.046 18 0 "[ . 1 . 2]"
1 33 LYS 0.017 0.017 4 0 "[ . 1 . 2]"
1 35 PHE 0.702 0.056 11 0 "[ . 1 . 2]"
1 37 TYR 0.132 0.031 5 0 "[ . 1 . 2]"
1 51 ALA 2.178 0.386 17 0 "[ . 1 . 2]"
1 52 GLU 0.308 0.103 20 0 "[ . 1 . 2]"
1 55 HIS 2.178 0.386 17 0 "[ . 1 . 2]"
1 56 THR 0.308 0.103 20 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 20 ILE H 1 37 TYR O 1.800 . 2.300 1.938 1.849 1.984 . 0 0 "[ . 1 . 2]" 1
2 1 20 ILE N 1 37 TYR O 2.800 2.800 3.300 2.841 2.769 2.966 0.031 5 0 "[ . 1 . 2]" 1
3 1 20 ILE O 1 37 TYR H 1.800 . 2.300 1.816 1.793 1.845 0.007 12 0 "[ . 1 . 2]" 1
4 1 20 ILE O 1 37 TYR N 2.800 2.800 3.300 2.806 2.776 2.847 0.024 10 0 "[ . 1 . 2]" 1
5 1 22 ARG H 1 35 PHE O 1.800 . 2.300 2.049 1.911 2.144 . 0 0 "[ . 1 . 2]" 1
6 1 22 ARG N 1 35 PHE O 2.800 2.800 3.300 2.943 2.862 3.013 . 0 0 "[ . 1 . 2]" 1
7 1 22 ARG O 1 35 PHE H 1.800 . 2.300 1.798 1.761 1.881 0.039 15 0 "[ . 1 . 2]" 1
8 1 22 ARG O 1 35 PHE N 2.800 2.800 3.300 2.788 2.744 2.849 0.056 11 0 "[ . 1 . 2]" 1
9 1 24 TYR H 1 33 LYS O 1.800 . 2.300 2.132 1.994 2.317 0.017 4 0 "[ . 1 . 2]" 1
10 1 24 TYR N 1 33 LYS O 2.800 2.800 3.300 3.096 2.983 3.257 . 0 0 "[ . 1 . 2]" 1
11 1 24 TYR O 1 33 LYS H 1.800 . 2.300 2.099 1.971 2.283 . 0 0 "[ . 1 . 2]" 1
12 1 24 TYR O 1 33 LYS N 2.800 2.800 3.300 3.068 2.898 3.260 . 0 0 "[ . 1 . 2]" 1
13 1 26 ASN H 1 31 LYS O 1.800 . 2.300 1.942 1.803 2.232 . 0 0 "[ . 1 . 2]" 1
14 1 26 ASN N 1 31 LYS O 2.800 2.800 3.300 2.881 2.786 3.118 0.014 12 0 "[ . 1 . 2]" 1
15 1 26 ASN O 1 31 LYS H 1.800 . 2.300 2.205 2.032 2.346 0.046 18 0 "[ . 1 . 2]" 1
16 1 26 ASN O 1 31 LYS N 2.800 2.800 3.300 3.165 3.030 3.270 . 0 0 "[ . 1 . 2]" 1
17 1 51 ALA O 1 55 HIS H 1.800 . 2.300 2.371 2.094 2.686 0.386 17 0 "[ . 1 . 2]" 1
18 1 51 ALA O 1 55 HIS N 2.800 2.800 3.300 3.243 3.001 3.422 0.122 7 0 "[ . 1 . 2]" 1
19 1 52 GLU O 1 56 THR H 1.800 . 2.300 1.846 1.787 2.104 0.013 15 0 "[ . 1 . 2]" 1
20 1 52 GLU O 1 56 THR N 2.800 2.800 3.300 2.819 2.697 3.032 0.103 20 0 "[ . 1 . 2]" 1
stop_
save_
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