NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	in_recoord	stage	program	type	subtype	subsubtype
	373214	1dmo	cing	recoord	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1dmo


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       14
    _Stereo_assign_list.Deassign_percentage  87.5
    _Stereo_assign_list.Model_count          30
    _Stereo_assign_list.Total_e_low_states   61.095
    _Stereo_assign_list.Total_e_high_states  447.495
    _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  32 LEU QD  5 no 100.0 90.4 65.206 72.167 6.961 41  5 yes 0.996  0 316 
       1  33 GLY QA 14 no   0.0  0.0  0.000  0.196 0.196  4  4 no  0.000  0   0 
       1  35 VAL QG  2 no 100.0 83.2 38.493 46.285 7.792 48  5 yes 2.123 69 218 
       1  39 LEU QD  8 no 100.0 50.2  8.027 15.985 7.958 30  3 yes 1.975 58 185 
       1  43 PRO QD 16 no 100.0  0.0  0.000  0.000 0.000  2  0 no  0.000  0   0 
       1  48 LEU QD  7 no 100.0 91.2 26.034 28.552 2.518 31  7 yes 1.131  4  93 
       1  55 VAL QG 10 no 100.0 88.6 20.229 22.843 2.613 29  0 yes 1.250  7 120 
       1  68 PHE QB 15 no 100.0  0.0  0.000  0.711 0.711  2  0 yes 1.470  7  21 
       1  69 LEU QD  6 no 100.0 89.2 34.503 38.692 4.189 34  0 yes 1.236 19 152 
       1  91 VAL QG 12 no 100.0 76.4 13.797 18.059 4.261 17  1 yes 1.295 43 154 
       1 105 LEU QD  1 no 100.0 86.0 53.635 62.372 8.737 51 10 yes 1.019  4 376 
       1 108 VAL QG  3 no 100.0 92.1 45.181 49.052 3.871 45  7 yes 1.119  7 148 
       1 112 LEU QD 13 no   3.3  0.0  0.000  1.308 1.308  6  2 yes 1.172  8  48 
       1 121 VAL QG  4 no 100.0 91.5 38.146 41.692 3.547 43  2 yes 1.082 15 161 
       1 136 VAL QG  9 no 100.0 82.4 25.035 30.378 5.343 30  4 yes 1.831 31 134 
       1 142 VAL QG 11 no 100.0 94.3 18.114 19.204 1.090 26  0 yes 0.877  0  58 
    stop_

save_

Contact the webmaster for help, if required. Tuesday, May 7, 2024 9:45:02 AM GMT (wattos1)