NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype

368567 1aw6 cing 4-filtered-FRED Wattos check stereo assignment distance
data_1aw6


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      10.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          24
    _Stereo_assign_list.Total_e_low_states   2.099
    _Stereo_assign_list.Total_e_high_states  21.849
    _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  9 GLN QE 19 no  100.0  93.3 1.017 1.089 0.073  2  0 no 0.462 0 0 
       1 11 CYS QB  8 no  100.0  99.8 2.730 2.735 0.005 18  0 no 0.112 0 0 
       1 14 CYS QB  7 no  100.0  99.0 0.811 0.819 0.008 22  0 no 0.187 0 0 
       1 18 LYS QB 20 no   91.7  88.1 0.261 0.296 0.035  1  0 no 0.371 0 0 
       1 22 SER QB 16 no  100.0  97.6 0.016 0.017 0.000  6  0 no 0.099 0 0 
       1 24 GLU QB 10 no  100.0  91.9 0.245 0.266 0.021 16  4 no 0.205 0 0 
       1 25 LYS QB 13 no  100.0  99.3 1.273 1.282 0.010 11  0 no 0.314 0 0 
       1 26 PRO QB 15 no  100.0  99.7 0.955 0.957 0.003  6  0 no 0.070 0 0 
       1 26 PRO QD 17 no  100.0  99.6 1.142 1.147 0.004  5  0 no 0.075 0 0 
       1 28 CYS QB  5 no  100.0  95.0 1.336 1.406 0.070 24  4 no 0.277 0 0 
       1 31 CYS QB  2 no  100.0  97.7 1.947 1.993 0.046 34 16 no 0.452 0 0 
       1 32 LEU QB 12 no  100.0   0.3 0.000 0.000 0.000 12  4 no 0.051 0 0 
       1 33 LYS QB 11 no  100.0  99.9 0.957 0.957 0.001 13  4 no 0.047 0 0 
       1 34 ASN QB  1 no  100.0  60.8 2.502 4.119 1.617 39 15 no 0.157 0 0 
       1 34 ASN QD  6 yes 100.0 100.0 1.604 1.605 0.001 24  8 no 0.076 0 0 
       1 35 ASN QB  9 no   50.0   3.5 0.007 0.191 0.184 17  7 no 0.594 0 2 
       1 35 ASN QD 18 yes 100.0  92.9 0.111 0.120 0.009  4  4 no 0.136 0 0 
       1 36 TRP QB  3 no  100.0  99.8 1.769 1.773 0.004 27  8 no 0.146 0 0 
       1 37 GLU QB 14 no   95.8  96.1 0.009 0.009 0.000  6  0 no 0.114 0 0 
       1 38 CYS QB  4 no  100.0  99.2 1.059 1.068 0.009 26  4 no 0.169 0 0 
    stop_

save_
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Contact the webmaster for help, if required. Monday, April 29, 2024 5:11:05 AM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	368567	1aw6	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance