NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype

649824 6vgt 30710 cing 4-filtered-FRED Wattos check stereo assignment distance

data_6vgt


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          20
    _Stereo_assign_list.Total_e_low_states   0.981
    _Stereo_assign_list.Total_e_high_states  9.061
    _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 PRO QB 15 no  70.0 21.0 0.081 0.385 0.304  5 3 no 0.482 0 0 
       1  3 PRO QD 19 no  70.0 19.4 0.073 0.377 0.304  3 3 no 0.482 0 0 
       1  4 VAL QG 10 no   0.0  0.0 0.000 0.002 0.002  6 0 no 0.143 0 0 
       1  5 CYS QB  9 no  85.0 12.4 0.002 0.015 0.013  6 0 no 0.357 0 0 
       1  7 VAL QG  3 no  90.0 94.4 0.038 0.040 0.002  9 0 no 0.230 0 0 
       1 18 CYS QB  8 no   0.0  0.0 0.000 0.021 0.021  6 0 no 0.278 0 0 
       1 19 GLY QA 16 no 100.0  0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 20 TRP QB  1 no  85.0 97.2 0.955 0.983 0.028 12 0 no 0.582 0 1 
       1 21 VAL QG 14 no   5.0  0.0 0.000 0.060 0.060  5 0 no 0.448 0 0 
       1 25 ILE QG 17 no 100.0  0.0 0.000 0.013 0.013  3 0 no 0.348 0 0 
       1 29 VAL QG 13 no  40.0 85.2 0.221 0.259 0.038  5 0 no 0.213 0 0 
       1 31 VAL QG 12 no   5.0 20.9 0.007 0.035 0.028  5 0 no 0.208 0 0 
       1 32 VAL QG  2 no  95.0 90.9 0.366 0.403 0.037 11 2 no 0.239 0 0 
       1 33 VAL QG  6 no 100.0 99.1 4.212 4.252 0.040  7 1 no 0.350 0 0 
       1 35 LEU QB  4 no  75.0 97.6 0.504 0.516 0.012  7 0 no 0.278 0 0 
       1 35 LEU QD 11 no  75.0 85.5 0.375 0.439 0.064  5 0 no 0.503 0 1 
       1 36 LYS QE 18 no 100.0  0.0 0.000 0.001 0.001  3 2 no 0.087 0 0 
       1 37 HIS QB  5 no 100.0 99.7 1.245 1.249 0.004  7 1 no 0.225 0 0 
       1 38 CYS QB  7 no 100.0  0.0 0.000 0.011 0.011  6 0 no 0.162 0 0 
    stop_

save_

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Contact the webmaster for help, if required. Saturday, May 11, 2024 7:59:18 AM GMT (wattos1)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	649824	6vgt	30710	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance