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

379259 1hu5 5037 cing 4-filtered-FRED Wattos check stereo assignment distance

data_1hu5


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      22.2
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  22.2
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   6.767
    _Stereo_assign_list.Total_e_high_states  15.305
    _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  2 ASN QB 18 no  100.0   0.0 0.000 0.000 0.000  2 2 no  0.000  0  0 
       1  2 ASN QD 17 no  100.0   0.0 0.000 0.000 0.000  2 2 no  0.000  0  0 
       1  3 LEU QD 16 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1  4 ARG QG 15 no   80.0  98.5 0.145 0.147 0.002  2 0 no  0.132  0  0 
       1  5 ARG QG 10 no  100.0  91.4 0.124 0.135 0.012  4 0 no  0.107  0  0 
       1  6 ILE QG  9 yes 100.0  37.5 0.406 1.081 0.675  4 0 yes 0.858  0 20 
       1  7 ILE QG 14 no  100.0  61.0 3.029 4.969 1.940  2 0 yes 1.417 20 20 
       1  8 ARG QG  8 no  100.0  95.8 1.113 1.162 0.048  4 0 no  0.301  0  0 
       1  9 LYS QG 12 no   50.0  99.9 0.079 0.079 0.000  3 0 no  0.029  0  0 
       1 10 ILE QG 11 no  100.0   9.0 0.021 0.236 0.215  3 0 no  0.464  0  0 
       1 12 HIS QB  1 yes 100.0  13.7 0.257 1.881 1.623 10 0 yes 0.820  0 60 
       1 13 ILE QG  7 no  100.0 100.0 1.836 1.836 0.000  5 0 no  0.006  0  0 
       1 15 LYS QB  2 yes 100.0   6.5 0.112 1.721 1.609 10 2 yes 0.852  0 57 
       1 15 LYS QG  6 no  100.0  13.4 0.063 0.470 0.407  6 2 no  0.422  0  0 
       1 16 LYS QB  5 no  100.0  86.7 0.766 0.884 0.118  6 2 no  0.313  0  0 
       1 16 LYS QG  3 no  100.0 100.0 0.425 0.425 0.000  9 2 no  0.000  0  0 
       1 17 TYR QB  4 yes 100.0  70.9 0.161 0.228 0.066  8 0 no  0.289  0  0 
       1 18 GLY QA 13 no  100.0   0.0 0.000 0.052 0.052  2 0 no  0.236  0  0 
    stop_

save_

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Contact the webmaster for help, if required. Saturday, May 18, 2024 3:14:07 PM GMT (wattos1)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	379259	1hu5	5037	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance