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
	418114	2dwf	6741	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2dwf


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _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          15
    _Stereo_assign_list.Total_e_low_states   0.422
    _Stereo_assign_list.Total_e_high_states  22.640
    _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 LEU QD 12 no  93.3  99.7 1.064 1.067 0.004  5 1 no 0.182 0 0 
       1  9 LYS QB  9 no  80.0  70.0 0.077 0.111 0.033  6 0 no 0.258 0 0 
       1  9 LYS QG 11 no  53.3  98.3 0.827 0.841 0.014  5 1 no 0.246 0 0 
       1 12 GLN QE 18 no 100.0  99.8 2.491 2.497 0.006  2 0 no 0.190 0 0 
       1 12 GLN QG  7 no  93.3  96.0 1.422 1.481 0.059  7 1 no 0.340 0 0 
       1 14 MET QG  8 no 100.0   0.0 0.000 0.001 0.001  6 0 no 0.068 0 0 
       1 16 PRO QD  3 no 100.0  99.9 1.205 1.207 0.002 10 0 no 0.099 0 0 
       1 21 MET QG 16 no   0.0   0.0 0.000 0.017 0.017  3 3 no 0.164 0 0 
       1 22 LEU QB  6 no 100.0  98.3 2.286 2.326 0.040  9 8 no 0.272 0 0 
       1 23 PRO QB 10 no 100.0  95.9 0.673 0.702 0.029  6 3 no 0.272 0 0 
       1 23 PRO QD  1 no 100.0  95.8 1.875 1.958 0.083 16 6 no 0.333 0 0 
       1 23 PRO QG 15 no 100.0   0.2 0.000 0.000 0.000  3 0 no 0.010 0 0 
       1 25 LEU QB 13 no  86.7  99.7 0.668 0.670 0.002  5 2 no 0.120 0 0 
       1 25 LEU QD 14 no  46.7 100.0 1.190 1.190 0.000  4 1 no 0.059 0 0 
       1 26 VAL QG  5 no 100.0 100.0 6.194 6.195 0.000  9 3 no 0.052 0 0 
       1 27 CYS QB  2 no 100.0  95.7 1.992 2.081 0.089 14 3 no 0.349 0 0 
       1 28 ARG QG 17 no  46.7  87.1 0.253 0.290 0.037  2 0 no 0.331 0 0 
       1 33 CYS QB  4 no 100.0  16.1 0.001 0.006 0.005 10 2 no 0.118 0 0 
    stop_

save_

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