NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634345 |
5z2o   |
36148 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5z2o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.001
_Stereo_assign_list.Total_e_high_states 132.892
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 3 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QD 10 no 10.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 ARG QB 12 no 100.0 100.0 4.594 4.594 0.000 8 3 no 0.001 0 0
1 4 ARG QD 7 no 100.0 100.0 0.382 0.382 0.000 12 3 no 0.000 0 0
1 4 ARG QG 14 no 100.0 100.0 0.870 0.870 0.000 7 4 no 0.001 0 0
1 5 ARG QB 20 no 100.0 100.0 1.103 1.103 0.000 4 0 no 0.001 0 0
1 5 ARG QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 5 no 100.0 100.0 4.774 4.774 0.000 14 3 no 0.001 0 0
1 6 LEU QD 2 no 100.0 100.0 15.399 15.399 0.000 23 7 no 0.000 0 0
1 8 ARG QB 19 no 100.0 100.0 0.623 0.623 0.000 4 0 no 0.000 0 0
1 8 ARG QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 9 LYS QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QE 28 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ILE QG 4 no 100.0 100.0 1.677 1.677 0.000 14 2 no 0.000 0 0
1 12 HIS QB 3 no 100.0 100.0 5.239 5.239 0.000 21 4 no 0.007 0 0
1 14 VAL QG 1 no 100.0 100.0 9.223 9.223 0.000 24 1 no 0.000 0 0
1 15 LYS QB 9 no 100.0 100.0 5.666 5.666 0.000 10 4 no 0.006 0 0
1 15 LYS QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QE 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 LYS QG 13 no 100.0 100.0 0.627 0.627 0.000 7 1 no 0.000 0 0
1 16 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 TYR QB 8 no 100.0 100.0 1.564 1.564 0.000 10 3 no 0.025 0 0
1 17 TYR QD 6 no 100.0 100.0 51.059 51.059 0.000 12 2 no 0.010 0 0
1 17 TYR QE 11 no 100.0 100.0 30.089 30.089 0.000 8 1 no 0.004 0 0
1 18 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 2:06:43 PM GMT (wattos1)