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 |
|
|
623819 |
6bes   |
30361 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bes
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 14
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 105.758
_Distance_constraint_stats_list.Viol_max 0.525
_Distance_constraint_stats_list.Viol_rms 0.0600
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0189
_Distance_constraint_stats_list.Viol_average_violations_only 0.0928
_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 2 GLN 2.083 0.525 17 1 "[ . 1 . + 2]"
1 3 DPR 0.851 0.144 4 0 "[ . 1 . 2]"
1 6 ASP 1.720 0.420 5 0 "[ . 1 . 2]"
1 7 SER 0.169 0.169 10 0 "[ . 1 . 2]"
1 10 PRO 0.465 0.108 18 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 2 GLN H 1 2 GLN HA 4.500 2.900 6.100 2.892 2.741 3.002 0.159 8 0 "[ . 1 . 2]" 1
2 1 2 GLN H 1 2 GLN HB2 3.500 2.300 4.700 2.445 2.111 2.731 0.189 12 0 "[ . 1 . 2]" 1
3 1 2 GLN H 1 2 GLN HB3 4.500 2.900 6.100 3.608 3.476 3.741 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLN H 1 2 GLN HG2 4.500 2.900 6.100 3.556 2.375 4.347 0.525 17 1 "[ . 1 . + 2]" 1
5 1 2 GLN H 1 2 GLN HG3 3.500 2.300 4.700 2.897 2.076 4.082 0.224 9 0 "[ . 1 . 2]" 1
6 1 3 DPR HA 1 3 DPR HB3 3.500 2.300 4.700 2.288 2.156 2.466 0.144 4 0 "[ . 1 . 2]" 1
7 1 6 ASP H 1 6 ASP HA 4.500 2.900 6.100 2.922 2.789 2.983 0.111 17 0 "[ . 1 . 2]" 1
8 1 6 ASP H 1 6 ASP HB2 3.500 2.300 4.700 3.359 2.548 3.767 . 0 0 "[ . 1 . 2]" 1
9 1 6 ASP H 1 6 ASP HB3 4.500 2.900 6.100 3.132 2.480 3.845 0.420 5 0 "[ . 1 . 2]" 1
10 1 7 SER H 1 7 SER HA 3.500 2.300 4.700 2.952 2.828 3.029 . 0 0 "[ . 1 . 2]" 1
11 1 7 SER H 1 7 SER HB2 3.500 2.300 4.700 2.775 2.131 3.914 0.169 10 0 "[ . 1 . 2]" 1
12 1 10 PRO HA 1 10 PRO HB3 3.500 2.300 4.700 2.343 2.192 2.553 0.108 18 0 "[ . 1 . 2]" 1
13 1 10 PRO HD3 1 10 PRO HG2 3.500 2.300 4.700 2.690 2.488 3.069 . 0 0 "[ . 1 . 2]" 1
14 1 10 PRO HD3 1 10 PRO HG3 3.500 2.300 4.700 2.365 2.217 2.483 0.083 15 0 "[ . 1 . 2]" 1
stop_
save_
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