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 |
|
|
575990 |
2mi1   |
19663 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mi1
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 17
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 176.167
_Distance_constraint_stats_list.Viol_max 0.621
_Distance_constraint_stats_list.Viol_rms 0.1998
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1036
_Distance_constraint_stats_list.Viol_average_violations_only 0.2841
_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 CYS 0.000 0.000 . 0 "[ . 1]"
1 4 LYS 0.019 0.019 1 0 "[ . 1]"
1 5 ASN 4.890 0.519 9 2 "[- . +1]"
1 6 PHE 1.398 0.167 7 0 "[ . 1]"
1 7 PHE 0.144 0.049 1 0 "[ . 1]"
1 8 TRP 10.242 0.621 6 10 [*****+**-*]
1 9 LYS 1.029 0.109 6 0 "[ . 1]"
1 10 THR 1.429 0.167 7 0 "[ . 1]"
1 11 PHE 6.099 0.621 6 10 [*****+**-*]
1 12 THR 4.890 0.519 9 2 "[- . +1]"
1 13 SER 5.075 0.591 6 7 "[ ***+-* *]"
1 14 CYS 0.019 0.019 1 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 CYS HA 1 4 LYS H . . 2.800 2.268 2.094 2.534 . 0 0 "[ . 1]" 1
2 1 4 LYS H 1 14 CYS HA . . 3.200 3.185 3.165 3.219 0.019 1 0 "[ . 1]" 1
3 1 4 LYS HA 1 5 ASN H . . 2.800 2.160 2.083 2.316 . 0 0 "[ . 1]" 1
4 1 5 ASN HA 1 6 PHE H . . 2.800 2.325 2.270 2.415 . 0 0 "[ . 1]" 1
5 1 5 ASN QB 1 12 THR H . . 3.750 4.239 4.226 4.269 0.519 9 2 "[- . +1]" 1
6 1 6 PHE HA 1 7 PHE H . . 2.800 2.680 2.286 2.807 0.007 7 0 "[ . 1]" 1
7 1 6 PHE HA 1 10 THR H . . 3.200 3.339 3.328 3.367 0.167 7 0 "[ . 1]" 1
8 1 7 PHE HA 1 8 TRP H . . 2.800 2.812 2.794 2.849 0.049 1 0 "[ . 1]" 1
9 1 8 TRP HD1 1 13 SER QB . . 3.600 4.005 3.620 4.191 0.591 6 7 "[ ***+-* *]" 1
10 1 8 TRP HE3 1 11 PHE QB . . 2.800 3.406 3.331 3.421 0.621 6 10 [*****+**-*] 1
11 1 9 LYS H 1 13 SER HA . . 3.300 3.399 3.372 3.409 0.109 6 0 "[ . 1]" 1
12 1 9 LYS HA 1 10 THR H . . 2.800 2.699 2.607 2.842 0.042 9 0 "[ . 1]" 1
13 1 11 PHE HA 1 12 THR H . . 2.800 2.627 2.572 2.702 . 0 0 "[ . 1]" 1
14 1 11 PHE HA 1 13 SER H . . 4.100 4.061 4.042 4.122 0.022 2 0 "[ . 1]" 1
15 1 11 PHE QB 1 12 THR H . . 2.800 2.531 2.193 2.691 . 0 0 "[ . 1]" 1
16 1 11 PHE QB 1 13 SER H . . 3.250 2.154 2.095 2.304 . 0 0 "[ . 1]" 1
17 1 13 SER HA 1 14 CYS H . . 3.000 2.858 2.635 2.976 . 0 0 "[ . 1]" 1
stop_
save_
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