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
	448411	2nx7	15104	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2nx7


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _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          10
    _Stereo_assign_list.Total_e_low_states   0.384
    _Stereo_assign_list.Total_e_high_states  16.159
    _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 GLN QB 17 no  80.0  83.4 0.055 0.066 0.011  2 0 no 0.253 0 0 
       1  3 ASN QB 11 no 100.0  95.2 0.128 0.134 0.006  3 1 no 0.115 0 0 
       1  3 ASN QD  3 no 100.0  99.2 3.506 3.533 0.027  7 1 no 0.181 0 0 
       1  5 CYS QB  7 no 100.0  94.7 0.661 0.698 0.037  4 0 no 0.186 0 0 
       1  7 LEU QB  6 no 100.0  53.4 0.042 0.079 0.037  4 0 no 0.221 0 0 
       1  8 GLN QG 16 no  70.0  28.0 0.002 0.006 0.004  2 0 no 0.070 0 0 
       1  9 GLN QE 10 no 100.0  97.7 0.367 0.375 0.009  3 0 no 0.162 0 0 
       1 10 PRO QD 15 no 100.0  22.5 0.002 0.007 0.006  2 0 no 0.084 0 0 
       1 11 GLY QA  5 no 100.0 100.0 0.029 0.029 0.000  4 0 no 0.164 0 0 
       1 12 CYS QB  4 no 100.0   9.0 0.011 0.118 0.108  5 0 no 0.265 0 0 
       1 13 SER QB  9 no 100.0  99.4 0.349 0.351 0.002  3 0 no 0.047 0 0 
       1 14 SER QB 20 no 100.0  80.7 0.006 0.008 0.002  1 0 no 0.070 0 0 
       1 16 CYS QB 19 no 100.0 100.0 0.855 0.855 0.000  1 0 no 0.018 0 0 
       1 18 PRO QG 14 no 100.0  90.0 0.003 0.003 0.000  2 0 no 0.033 0 0 
       1 20 CYS QB 13 no 100.0  99.7 0.081 0.081 0.000  2 0 no 0.341 0 0 
       1 21 ARG QB  8 no 100.0 100.0 0.799 0.799 0.000  3 0 no 0.004 0 0 
       1 21 ARG QG 18 no 100.0 100.0 0.685 0.685 0.000  1 0 no 0.002 0 0 
       1 24 CYS QB  2 no 100.0  97.5 0.951 0.975 0.024 10 0 no 0.152 0 0 
       1 25 CYS QB  1 no 100.0  98.5 7.242 7.352 0.111 10 0 no 0.279 0 0 
       1 27 LEU QB 12 no  30.0  99.7 0.002 0.002 0.000  2 0 no 0.008 0 0 
    stop_

save_

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