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

388306 1mxl cing 4-filtered-FRED Wattos check stereo assignment distance

data_1mxl


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _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          40
    _Stereo_assign_list.Total_e_low_states   0.056
    _Stereo_assign_list.Total_e_high_states  18.087
    _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  9 VAL QG 11 no 100.0 100.0 0.857 0.857 0.000 12 1 no 0.000 0 0 
       1 11 GLN QE 17 no 100.0   0.0 0.000 0.000 0.000  5 0 no 0.000 0 0 
       1 12 LEU QD  8 no  37.5 100.0 0.153 0.153 0.000 15 3 no 0.000 0 0 
       1 16 GLN QE 16 no 100.0   0.0 0.000 0.000 0.000  6 2 no 0.000 0 0 
       1 18 ASN QD 13 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.015 0 0 
       1 28 VAL QG  1 no 100.0 100.0 6.276 6.276 0.001 26 0 no 0.127 0 0 
       1 29 LEU QD 14 no   2.5 100.0 0.000 0.000 0.000  8 0 no 0.000 0 0 
       1 41 LEU QD 12 no 100.0 100.0 2.554 2.554 0.000 11 0 no 0.000 0 0 
       1 44 VAL QG  5 no 100.0  91.2 0.515 0.564 0.049 18 0 no 0.474 0 0 
       1 48 LEU QD  9 no  75.0  92.4 0.068 0.074 0.006 12 0 no 0.237 0 0 
       1 50 GLN QE 19 no  35.0 100.0 0.006 0.006 0.000  3 0 no 0.000 0 0 
       1 51 ASN QD 18 no 100.0   0.0 0.000 0.000 0.000  3 0 no 0.000 0 0 
       1 57 LEU QD  2 no 100.0 100.0 1.414 1.414 0.000 23 0 no 0.000 0 0 
       1 58 GLN QE 15 no  25.0 100.0 0.036 0.036 0.000  6 0 no 0.000 0 0 
       1 64 VAL QG  4 no 100.0 100.0 1.754 1.754 0.000 20 1 no 0.000 0 0 
       1 72 VAL QG  3 no 100.0 100.0 2.848 2.848 0.000 22 1 no 0.006 0 0 
       1 78 LEU QD  7 no 100.0 100.0 0.653 0.653 0.000 17 2 no 0.000 0 0 
       1 79 VAL QG 10 no 100.0 100.0 0.819 0.819 0.000 12 1 no 0.000 0 0 
       1 82 VAL QG  6 no  87.5  99.9 0.078 0.078 0.000 18 1 no 0.046 0 0 
    stop_

save_

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Contact the webmaster for help, if required. Tuesday, May 21, 2024 9:28:50 AM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	388306	1mxl	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance