NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype

650500 7but cing 4-filtered-FRED Wattos check stereo assignment distance

data_7but


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      6.7
    _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   0.247
    _Stereo_assign_list.Total_e_high_states  9.315
    _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   7 SER QB 15 no  100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1  18 PHE QD 11 no  100.0 100.0 0.053 0.053 0.000 2 0 no 0.309 0 0 
       1  18 PHE QE 14 no  100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1  23 ILE QG  2 no    0.0   0.0 0.000 0.017 0.017 4 0 no 0.166 0 0 
       1  26 ILE QG  1 no  100.0   0.0 0.000 0.021 0.021 4 0 no 0.164 0 0 
       1  43 ILE QG 10 no  100.0  96.0 0.540 0.563 0.023 2 0 no 0.177 0 0 
       1  66 GLN QE 13 no   25.0  75.1 0.049 0.065 0.016 1 0 no 0.240 0 0 
       1  72 PHE QD  5 no   60.0  97.1 0.071 0.073 0.002 3 0 no 0.159 0 0 
       1  81 ILE QG  4 no   90.0  80.7 0.033 0.040 0.008 3 0 no 0.186 0 0 
       1  91 ILE QG  9 yes  95.0  89.7 0.534 0.595 0.061 2 0 no 0.717 0 1 
       1 106 PHE QD  8 no  100.0 100.0 0.272 0.272 0.000 2 0 no 0.000 0 0 
       1 106 PHE QE  7 no  100.0  99.8 2.961 2.968 0.007 2 0 no 0.170 0 0 
       1 117 PHE QD 12 no  100.0  98.7 4.555 4.614 0.059 1 0 no 0.274 0 0 
       1 118 ILE QG  3 no  100.0   4.0 0.000 0.006 0.006 3 0 no 0.090 0 0 
       1 121 ILE QG  6 no  100.0   0.0 0.000 0.028 0.028 2 0 no 0.184 0 0 
    stop_

save_

Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Sunday, April 28, 2024 5:59:02 AM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	650500	7but	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance