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
628512 6axd 30340 cing 4-filtered-FRED Wattos check stereo assignment distance


data_6axd


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       17
    _Stereo_assign_list.Deassign_percentage  94.4
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   187.488
    _Stereo_assign_list.Total_e_high_states  187.488
    _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 40 ILE QG  5 no  15.0 0.0 0.000  2.879  2.879 14 0 yes 1.427  18  60 
       1 42 LEU QD 16 no  90.0 0.0 0.000  3.245  3.245  8 0 yes 1.691  29  56 
       1 43 PRO QD 18 no   0.0 0.0 0.000  0.056  0.056  2 0 no  0.497   0   0 
       1 45 PHE QB 15 no 100.0 0.0 0.000  3.650  3.650 10 0 yes 1.757  32  57 
       1 47 GLN QE  9 no  10.0 0.0 0.000 12.186 12.186 12 0 yes 3.206  49  76 
       1 48 VAL QG 14 no  85.0 0.0 0.000  9.217  9.217 10 0 yes 2.023  82 110 
       1 50 PRO QD 17 no   0.0 0.0 0.000 47.065 47.065  2 0 yes 6.803  40  40 
       1 52 VAL QG 13 no  95.0 0.0 0.000  2.174  2.174 10 0 yes 1.267  20  50 
       1 53 PHE QB  8 no  75.0 0.0 0.000  3.023  3.023 12 0 yes 1.995  17  71 
       1 56 LEU QD  7 no  90.0 0.0 0.000 45.761 45.761 12 0 yes 4.498 139 162 
       1 60 LEU QD  6 no  65.0 0.0 0.000 13.689 13.689 12 0 yes 2.308  95 100 
       1 61 GLN QE 12 no 100.0 0.0 0.000  2.261  2.261 10 0 yes 1.727  20  21 
       1 64 LEU QD  1 no  90.0 0.0 0.000 20.706 20.706 18 0 yes 1.822 175 217 
       1 65 LYS QD 11 no  10.0 0.0 0.000 11.095 11.095 10 0 yes 2.104  64 100 
       1 68 TYR QB  3 no  10.0 0.0 0.000  4.744  4.744 16 0 yes 1.892  20  53 
       1 70 GLN QB 10 no  10.0 0.0 0.000  0.872  0.872 12 8 yes 0.611   0  20 
       1 70 GLN QE  4 no  10.0 0.0 0.000  1.208  1.208 16 8 yes 1.094   1  38 
       1 70 GLN QG  2 no  70.0 0.0 0.000  3.655  3.655 18 8 yes 1.615  23  86 
    stop_

save_



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