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 |
|
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623765 |
6ben   |
30357 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ben
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 32
_Distance_constraint_stats_list.Viol_count 172
_Distance_constraint_stats_list.Viol_total 1085.923
_Distance_constraint_stats_list.Viol_max 1.052
_Distance_constraint_stats_list.Viol_rms 0.1781
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0848
_Distance_constraint_stats_list.Viol_average_violations_only 0.3157
_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 5.822 0.489 19 0 "[ . 1 . 2]"
1 5 ARG 14.509 1.052 20 11 "[ * ** - 1** .****+]"
1 7 PRO 15.434 0.769 3 3 "[ -+ . 1 . *]"
1 8 GLN 36.727 1.052 20 16 "[ ****-** **** .****+]"
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 3.500 2.300 4.700 2.897 2.777 2.967 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLN H 1 2 GLN QB 4.500 2.900 6.100 2.737 2.472 2.944 0.428 18 0 "[ . 1 . 2]" 1
3 1 2 GLN H 1 2 GLN HG2 4.500 2.900 6.100 3.419 3.138 3.690 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLN H 1 2 GLN HG3 4.500 2.900 6.100 4.558 4.270 4.775 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLN H 1 8 GLN H 4.500 2.900 6.100 3.763 3.389 4.425 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLN HA 1 5 ARG H 4.500 2.900 6.100 5.046 4.390 5.693 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLN HE21 1 2 GLN HG3 4.500 2.900 6.100 2.973 2.479 3.503 0.421 11 0 "[ . 1 . 2]" 1
8 1 2 GLN HG2 1 8 GLN QE 4.500 2.900 6.100 5.143 4.439 6.589 0.489 19 0 "[ . 1 . 2]" 1
9 1 5 ARG H 1 5 ARG HA 3.500 2.300 4.700 2.965 2.890 3.042 . 0 0 "[ . 1 . 2]" 1
10 1 5 ARG H 1 5 ARG QB 3.500 2.300 4.700 2.400 2.103 2.776 0.197 10 0 "[ . 1 . 2]" 1
11 1 5 ARG H 1 5 ARG QD 4.500 2.900 6.100 4.253 2.837 5.019 0.063 20 0 "[ . 1 . 2]" 1
12 1 5 ARG H 1 5 ARG HE 4.500 2.900 6.100 5.279 3.913 6.707 0.607 8 1 "[ . + 1 . 2]" 1
13 1 5 ARG H 1 5 ARG HG2 4.500 2.900 6.100 3.785 2.870 4.447 0.030 10 0 "[ . 1 . 2]" 1
14 1 5 ARG H 1 5 ARG HG3 4.500 2.900 6.100 3.348 2.450 4.640 0.450 14 0 "[ . 1 . 2]" 1
15 1 5 ARG QB 1 8 GLN H 4.500 2.900 6.100 3.605 3.186 3.970 . 0 0 "[ . 1 . 2]" 1
16 1 5 ARG QB 1 8 GLN QE 4.500 2.900 6.100 2.328 1.848 2.992 1.052 20 11 "[ * -* * 1** .****+]" 1
17 1 5 ARG HG3 1 8 GLN QE 4.500 2.900 6.100 3.927 2.618 4.790 0.282 6 0 "[ . 1 . 2]" 1
18 1 7 PRO HA 1 7 PRO QD 4.500 2.900 6.100 3.282 3.077 3.456 . 0 0 "[ . 1 . 2]" 1
19 1 7 PRO HB2 1 7 PRO QD 4.500 2.900 6.100 2.746 2.563 3.159 0.337 17 0 "[ . 1 . 2]" 1
20 1 7 PRO HB2 1 8 GLN H 4.500 2.900 6.100 3.199 2.732 3.689 0.168 6 0 "[ . 1 . 2]" 1
21 1 7 PRO HB2 1 8 GLN QE 4.500 2.900 6.100 5.803 3.762 6.869 0.769 3 2 "[ -+ . 1 . 2]" 1
22 1 7 PRO HB3 1 7 PRO QD 4.500 2.900 6.100 3.530 3.441 3.623 . 0 0 "[ . 1 . 2]" 1
23 1 7 PRO QD 1 7 PRO QG 3.500 2.300 4.700 1.983 1.861 2.072 0.439 15 0 "[ . 1 . 2]" 1
24 1 7 PRO QD 1 8 GLN H 4.500 2.900 6.100 3.047 2.234 3.381 0.666 20 1 "[ . 1 . +]" 1
25 1 8 GLN H 1 8 GLN HA 3.500 2.300 4.700 2.934 2.820 3.038 . 0 0 "[ . 1 . 2]" 1
26 1 8 GLN H 1 8 GLN HB2 4.500 2.900 6.100 2.479 2.084 2.852 0.816 8 7 "[ **-*+ * . *]" 1
27 1 8 GLN H 1 8 GLN HB3 4.500 2.900 6.100 3.140 2.277 3.679 0.623 5 2 "[ + 1 .- 2]" 1
28 1 8 GLN H 1 8 GLN QE 4.500 2.900 6.100 3.993 2.653 4.610 0.247 20 0 "[ . 1 . 2]" 1
29 1 8 GLN H 1 8 GLN HG2 4.500 2.900 6.100 4.004 2.901 4.722 . 0 0 "[ . 1 . 2]" 1
30 1 8 GLN H 1 8 GLN HG3 4.500 2.900 6.100 3.580 2.144 4.646 0.756 13 2 "[ . 1 + . - 2]" 1
31 1 8 GLN HA 1 8 GLN QE 4.500 2.900 6.100 4.576 4.175 4.816 . 0 0 "[ . 1 . 2]" 1
32 1 8 GLN QE 1 8 GLN HG2 4.500 2.900 6.100 2.932 2.339 3.492 0.561 11 1 "[ . 1+ . 2]" 1
stop_
save_
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