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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553097 |
2lvq   |
18584 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lvq
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 29
_Distance_constraint_stats_list.Viol_count 295
_Distance_constraint_stats_list.Viol_total 6140.650
_Distance_constraint_stats_list.Viol_max 2.229
_Distance_constraint_stats_list.Viol_rms 0.6294
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3676
_Distance_constraint_stats_list.Viol_average_violations_only 0.8673
_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 76 GLY 38.901 1.727 10 24 [*********+*******-******]
2 8 LEU 73.206 2.229 9 24 [********+*******-*******]
2 42 ARG 46.099 1.715 2 24 [*+********-*************]
2 43 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 44 ILE 0.343 0.343 24 0 "[ . 1 . 2 ]"
2 48 LYS 39.777 1.727 10 24 [*****-***+**************]
2 49 GLN 52.355 2.214 22 24 [*********************+**]
2 68 HIS 23.995 1.995 11 16 "[***** **+ *-*****2 * ]"
2 70 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 72 ARG 1.858 0.190 2 0 "[ . 1 . 2 ]"
2 73 LEU 18.227 1.317 22 17 "[ *** * ***** * ***-*+ *]"
3 11 GLN 1.011 0.384 14 0 "[ . 1 . 2 ]"
3 12 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
3 15 MET 42.514 1.995 11 19 "[****** **+*****-*** * ]"
3 34 VAL 54.019 2.229 9 24 [********+*-*************]
3 36 ILE 17.853 1.317 22 17 "[ *** * ***** * ***-*+ *]"
3 37 THR 1.749 0.190 2 0 "[ . 1 . 2 ]"
3 38 THR 0.109 0.052 4 0 "[ . 1 . 2 ]"
3 39 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
3 40 ASN 0.374 0.374 8 0 "[ . 1 . 2 ]"
3 42 LEU 99.330 2.214 22 24 [**********-**********+**]
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 76 GLY C 2 48 LYS NZ 1.340 . 1.340 2.961 2.831 3.067 1.727 10 24 [*********+*******-******] 1
2 2 8 LEU HA 3 11 GLN HE21 6.000 4.200 7.000 4.542 4.171 5.710 0.029 21 0 "[ . 1 . 2 ]" 1
3 2 8 LEU HA 3 11 GLN HE22 6.000 4.200 7.000 5.482 4.682 6.895 . 0 0 "[ . 1 . 2 ]" 1
4 2 8 LEU HA 3 12 ILE MD 6.000 4.200 7.000 6.171 5.888 6.362 . 0 0 "[ . 1 . 2 ]" 1
5 2 8 LEU HA 3 15 MET ME 6.000 4.200 7.000 3.454 2.518 4.477 1.682 14 17 "[****.* *****+* -*** * ]" 1
6 2 8 LEU HA 3 34 VAL QG 6.000 4.200 7.000 4.009 3.735 4.284 0.465 2 0 "[ . 1 . 2 ]" 1
7 2 8 LEU QB 3 34 VAL QG 6.000 4.200 7.000 2.184 1.971 2.640 2.229 9 24 [********+*-*************] 1
8 2 8 LEU MD2 3 11 GLN HE21 6.000 4.200 7.000 4.658 3.816 5.420 0.384 14 0 "[ . 1 . 2 ]" 1
9 2 8 LEU MD2 3 11 GLN HE22 6.000 4.200 7.000 5.819 5.052 6.438 . 0 0 "[ . 1 . 2 ]" 1
10 2 8 LEU HG 3 11 GLN HE21 8.000 6.200 9.000 6.793 6.154 7.633 0.046 24 0 "[ . 1 . 2 ]" 1
11 2 8 LEU HG 3 11 GLN HE22 8.000 6.200 9.000 7.934 6.968 9.023 0.023 22 0 "[ . 1 . 2 ]" 1
12 2 8 LEU HG 3 34 VAL QG 6.000 4.200 7.000 4.314 4.032 4.877 0.168 1 0 "[ . 1 . 2 ]" 1
13 2 42 ARG QB 3 42 LEU QD 6.000 4.200 7.000 2.936 2.485 3.633 1.715 2 24 [*+*****************-****] 1
14 2 42 ARG HD2 3 42 LEU QD 6.000 4.200 7.000 3.694 3.403 3.977 0.797 6 11 "[* * *+* 1-** . 2*** ]" 1
15 2 42 ARG HG3 3 42 LEU QD 6.000 4.200 7.000 4.191 3.534 4.604 0.666 20 4 "[ * *- 1 . + ]" 1
16 2 43 LEU H 3 42 LEU QD 6.000 4.200 7.000 5.420 5.037 5.635 . 0 0 "[ . 1 . 2 ]" 1
17 2 44 ILE H 3 42 LEU QD 6.000 4.200 7.000 5.321 5.150 5.600 . 0 0 "[ . 1 . 2 ]" 1
18 2 44 ILE MD 3 15 MET ME 6.000 4.200 7.000 4.775 3.857 6.016 0.343 24 0 "[ . 1 . 2 ]" 1
19 2 48 LYS HA 3 42 LEU QD 6.000 4.200 7.000 4.782 3.685 5.660 0.515 6 1 "[ .+ 1 . 2 ]" 1
20 2 49 GLN HB3 3 42 LEU QD 6.000 4.200 7.000 4.057 3.394 4.576 0.806 20 4 "[ *. 1 * . + - ]" 1
21 2 49 GLN QE 3 42 LEU QD 6.000 4.200 7.000 4.215 2.865 5.147 1.335 8 5 "[* . + 1* -. 2 * ]" 1
22 2 49 GLN QG 3 42 LEU QD 6.000 4.200 7.000 2.426 1.986 3.449 2.214 22 24 [*****-***************+**] 1
23 2 68 HIS HA 3 15 MET ME 6.000 4.200 7.000 3.406 2.205 5.736 1.995 11 16 "[***** **+ *-*****2 * ]" 1
24 2 70 VAL H 3 42 LEU QD 6.000 4.200 7.000 4.880 4.489 5.470 . 0 0 "[ . 1 . 2 ]" 1
25 2 72 ARG HA 3 37 THR H 6.000 4.200 7.000 7.066 6.907 7.190 0.190 2 0 "[ . 1 . 2 ]" 1
26 2 72 ARG HA 3 38 THR H 6.000 4.200 7.000 6.725 5.906 7.052 0.052 4 0 "[ . 1 . 2 ]" 1
27 2 72 ARG HA 3 39 ASP H 6.000 4.200 7.000 4.689 4.263 5.069 . 0 0 "[ . 1 . 2 ]" 1
28 2 73 LEU QD 3 36 ILE H 6.000 4.200 7.000 3.463 2.883 4.377 1.317 22 17 "[ *** * ***** * ***-*+ *]" 1
29 2 73 LEU QD 3 40 ASN H 6.000 4.200 7.000 6.086 4.787 7.374 0.374 8 0 "[ . 1 . 2 ]" 1
stop_
save_
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