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 |
|
|
553006 |
2lvo   |
18582 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lvo
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 28
_Distance_constraint_stats_list.Viol_count 220
_Distance_constraint_stats_list.Viol_total 4337.568
_Distance_constraint_stats_list.Viol_max 2.285
_Distance_constraint_stats_list.Viol_rms 0.6645
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3873
_Distance_constraint_stats_list.Viol_average_violations_only 0.9858
_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 8 LEU 66.421 2.168 18 20 [*****************+**]
1 42 ARG 69.017 2.147 15 20 [***********-**+*****]
1 43 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 LYS 0.969 0.284 15 0 "[ . 1 . 2]"
1 49 GLN 35.325 2.285 8 20 [*******+************]
1 68 HIS 24.314 2.149 2 16 "[*+ *.******-**.** **]"
1 70 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 ARG 2.343 0.220 19 0 "[ . 1 . 2]"
1 73 LEU 18.489 1.429 11 18 "[**-*** ***+**** ****]"
2 11 GLN 0.389 0.191 2 0 "[ . 1 . 2]"
2 12 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 MET 45.229 2.149 2 20 [*+******************]
2 34 VAL 45.117 2.168 18 20 [*****************+**]
2 36 ILE 18.489 1.429 11 18 "[**-*** ***+**** ****]"
2 37 THR 2.245 0.220 19 0 "[ . 1 . 2]"
2 38 THR 0.098 0.039 5 0 "[ . 1 . 2]"
2 39 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 40 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
2 42 LEU 105.311 2.285 8 20 [*******+************]
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 8 LEU HA 2 11 GLN HE21 6.000 4.200 7.000 4.445 4.154 4.884 0.046 8 0 "[ . 1 . 2]" 1
2 1 8 LEU HA 2 11 GLN HE22 6.000 4.200 7.000 5.411 5.017 6.055 . 0 0 "[ . 1 . 2]" 1
3 1 8 LEU HA 2 12 ILE MD 6.000 4.200 7.000 6.050 5.726 6.304 . 0 0 "[ . 1 . 2]" 1
4 1 8 LEU HA 2 15 MET ME 6.000 4.200 7.000 3.154 2.281 3.625 1.919 5 20 [*-**+***************] 1
5 1 8 LEU HA 2 34 VAL QG 6.000 4.200 7.000 3.968 3.676 4.142 0.524 18 1 "[ . 1 . + 2]" 1
6 1 8 LEU QB 2 34 VAL QG 6.000 4.200 7.000 2.181 2.032 2.450 2.168 18 20 [*-***************+**] 1
7 1 8 LEU MD2 2 11 GLN HE21 6.000 4.200 7.000 4.769 4.009 5.547 0.191 2 0 "[ . 1 . 2]" 1
8 1 8 LEU MD2 2 11 GLN HE22 6.000 4.200 7.000 5.925 5.158 6.467 . 0 0 "[ . 1 . 2]" 1
9 1 8 LEU HG 2 11 GLN HE21 8.000 6.200 9.000 6.906 6.346 7.277 . 0 0 "[ . 1 . 2]" 1
10 1 8 LEU HG 2 11 GLN HE22 8.000 6.200 9.000 8.017 7.214 8.639 . 0 0 "[ . 1 . 2]" 1
11 1 8 LEU HG 2 34 VAL QG 6.000 4.200 7.000 4.412 4.090 4.788 0.110 3 0 "[ . 1 . 2]" 1
12 1 42 ARG QB 2 42 LEU QD 6.000 4.200 7.000 2.689 2.445 3.273 1.755 10 20 [*********+****-*****] 1
13 1 42 ARG QD 2 42 LEU QD 6.000 4.200 7.000 2.348 2.053 2.797 2.147 15 20 [*****-********+*****] 1
14 1 42 ARG HG3 2 42 LEU QD 6.000 4.200 7.000 4.199 3.592 4.555 0.608 12 1 "[ . 1 + . 2]" 1
15 1 43 LEU H 2 42 LEU QD 6.000 4.200 7.000 5.367 5.112 5.605 . 0 0 "[ . 1 . 2]" 1
16 1 44 ILE H 2 42 LEU QD 6.000 4.200 7.000 5.261 5.092 5.535 . 0 0 "[ . 1 . 2]" 1
17 1 44 ILE MD 2 15 MET ME 6.000 4.200 7.000 4.839 4.238 6.049 . 0 0 "[ . 1 . 2]" 1
18 1 48 LYS HA 2 42 LEU QD 6.000 4.200 7.000 4.381 3.916 5.265 0.284 15 0 "[ . 1 . 2]" 1
19 1 49 GLN HB3 2 42 LEU QD 6.000 4.200 7.000 4.171 3.408 4.525 0.792 4 1 "[ +. 1 . 2]" 1
20 1 49 GLN QE 2 42 LEU QD 6.000 4.200 7.000 4.234 2.703 5.067 1.497 4 4 "[* +. - 1 . *]" 1
21 1 49 GLN QG 2 42 LEU QD 6.000 4.200 7.000 2.760 1.915 3.466 2.285 8 20 [*******+*-**********] 1
22 1 68 HIS HA 2 15 MET ME 6.000 4.200 7.000 3.031 2.051 4.673 2.149 2 16 "[*+ *.******-**.** **]" 1
23 1 70 VAL H 2 42 LEU QD 6.000 4.200 7.000 4.677 4.348 5.433 . 0 0 "[ . 1 . 2]" 1
24 1 72 ARG HA 2 37 THR H 6.000 4.200 7.000 7.111 6.965 7.220 0.220 19 0 "[ . 1 . 2]" 1
25 1 72 ARG HA 2 38 THR H 6.000 4.200 7.000 6.848 6.378 7.039 0.039 5 0 "[ . 1 . 2]" 1
26 1 72 ARG HA 2 39 ASP H 6.000 4.200 7.000 4.621 4.271 4.959 . 0 0 "[ . 1 . 2]" 1
27 1 73 LEU QD 2 36 ILE H 6.000 4.200 7.000 3.276 2.771 3.795 1.429 11 18 "[**-*** ***+**** ****]" 1
28 1 73 LEU QD 2 40 ASN H 6.000 4.200 7.000 5.974 5.444 6.204 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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