NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype

390615 1op1 5598 cing recoord 4-filtered-FRED Wattos check stereo assignment distance
data_1op1


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        43
    _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          1
    _Stereo_assign_list.Total_e_low_states   0.060
    _Stereo_assign_list.Total_e_high_states  13.910
    _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 GLU QB 20 no 100.0  99.9 0.889 0.890 0.001  6 0 no 0.027 0 0 
       1  4 PHE QB  2 no 100.0   0.0 0.000 0.001 0.001 12 4 no 0.026 0 0 
       1  5 ARG QB 34 no 100.0 100.0 0.768 0.768 0.000  4 0 no 0.000 0 0 
       1  6 MET QB 33 no 100.0 100.0 0.035 0.035 0.000  4 0 no 0.000 0 0 
       1  9 LEU QB  5 no 100.0   0.0 0.000 0.000 0.000 10 7 no 0.000 0 0 
       1  9 LEU QD 35 no 100.0 100.0 0.005 0.005 0.000  4 4 no 0.000 0 0 
       1 11 GLN QB 32 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 12 LEU QB 10 no 100.0 100.0 2.431 2.431 0.000  9 2 no 0.000 0 0 
       1 13 TRP QB  1 no 100.0  94.0 0.559 0.594 0.035 20 3 no 0.152 0 0 
       1 17 GLN QB 42 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 19 LEU QB  3 no 100.0  99.7 1.373 1.376 0.004 11 0 no 0.060 0 0 
       1 20 HIS QB 25 no 100.0 100.0 0.868 0.868 0.000  5 0 no 0.000 0 0 
       1 21 LEU QB  9 no 100.0   0.0 0.000 0.000 0.000  9 2 no 0.000 0 0 
       1 21 LEU QD 27 no 100.0 100.0 1.006 1.006 0.000  5 2 no 0.000 0 0 
       1 26 LEU QD  8 no 100.0   0.0 0.000 0.000 0.000  9 0 no 0.000 0 0 
       1 29 LEU QB 19 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 29 LEU QD 18 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 32 ASP QB  7 no 100.0 100.0 0.000 0.000 0.000  9 0 no 0.000 0 0 
       1 33 LEU QD 21 no 100.0   0.0 0.000 0.000 0.000  6 2 no 0.000 0 0 
       1 36 GLN QB 24 no 100.0   0.0 0.000 0.000 0.000  5 0 no 0.000 0 0 
       1 38 ARG QB 31 no 100.0 100.0 0.195 0.195 0.000  4 0 no 0.000 0 0 
       1 39 ASP QB 14 no 100.0 100.0 0.095 0.095 0.000  7 0 no 0.000 0 0 
       1 40 GLU QB 38 no 100.0   0.0 0.000 0.000 0.000  3 0 no 0.000 0 0 
       1 41 LEU QB 23 no 100.0   0.0 0.000 0.000 0.000  5 0 no 0.000 0 0 
       1 43 TRP QB 22 no 100.0 100.0 0.158 0.158 0.000  5 0 no 0.000 0 0 
       1 44 LYS QB 37 no 100.0   0.0 0.000 0.000 0.000  3 0 no 0.000 0 0 
       1 45 LYS QB 39 no 100.0  99.7 1.362 1.366 0.005  3 1 no 0.069 0 0 
       1 46 LEU QB 17 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 48 LEU QB 26 no 100.0 100.0 0.012 0.012 0.000  5 1 no 0.085 0 0 
       1 49 ASP QB 16 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 51 LEU QB 36 no 100.0   0.0 0.000 0.000 0.000  3 0 no 0.000 0 0 
       1 52 ASP QB  6 no 100.0  98.4 0.259 0.263 0.004  9 0 no 0.064 0 0 
       1 55 GLY QA 41 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 57 LYS QB 40 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 61 LEU QB 15 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 64 ASN QB 30 no 100.0 100.0 0.510 0.510 0.000  4 0 no 0.000 0 0 
       1 65 LEU QB 29 no 100.0 100.0 1.524 1.524 0.000  4 0 no 0.000 0 0 
       1 66 ASN QB 13 no 100.0  71.3 0.017 0.024 0.007  7 0 no 0.156 0 0 
       1 69 LEU QB 12 no 100.0 100.0 0.972 0.972 0.000  8 0 no 0.000 0 0 
       1 69 LEU QD 43 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1 71 LYS QB 11 no 100.0  99.2 0.366 0.369 0.003  8 0 no 0.055 0 0 
       1 72 TYR QB  4 no 100.0   0.0 0.000 0.000 0.000 10 0 no 0.009 0 0 
       1 75 ASP QB 28 no 100.0 100.0 0.446 0.446 0.000  4 0 no 0.000 0 0 
    stop_

save_
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Contact the webmaster for help, if required. Wednesday, June 12, 2024 4:36:28 AM GMT (wattos1)
image	mrblock_id	pdb_id	bmrb_id	cing	in_recoord	stage	program	type	subtype	subsubtype
	390615	1op1	5598	cing	recoord	4-filtered-FRED	Wattos	check	stereo assignment	distance