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
468648 2a63 6771 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2a63


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        45
    _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          20
    _Stereo_assign_list.Total_e_low_states   0.100
    _Stereo_assign_list.Total_e_high_states  3.457
    _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 GLU QB 45 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  3 GLN QB 23 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.029 0 0 
       1  3 GLN QG 22 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.012 0 0 
       1  4 ARG QB 21 no   0.0   0.0 0.000 0.001 0.001  4 0 no 0.055 0 0 
       1  5 ILE QG 20 no 100.0   0.0 0.000 0.022 0.022  4 0 no 0.164 0 0 
       1  7 LEU QB 44 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  7 LEU QD 43 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  8 LYS QB 42 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  9 ASP QB 16 no 100.0 100.0 1.097 1.097 0.000  6 0 no 0.023 0 0 
       1 12 MET QB 19 no   0.0   0.0 0.000 0.000 0.000  4 0 no 0.017 0 0 
       1 12 MET QG 15 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.010 0 0 
       1 13 ARG QB 18 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 13 ARG QD 41 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 13 ARG QG 14 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 14 PHE QB 24 no 100.0 100.0 0.021 0.021 0.000  3 0 no 0.152 0 0 
       1 15 GLY QA 40 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 18 LYS QB 39 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 18 LYS QD 38 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 18 LYS QE 37 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 21 LYS QB 36 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.037 0 0 
       1 22 ASP QB  4 no 100.0  99.9 0.395 0.395 0.000 15 4 no 0.035 0 0 
       1 23 LEU QD 13 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.034 0 0 
       1 24 GLY QA 35 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 25 VAL QG  9 no 100.0   0.0 0.000 0.000 0.000  8 0 no 0.004 0 0 
       1 26 GLN QB 34 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 27 GLN QB 33 no 100.0 100.0 0.364 0.364 0.000  2 0 no 0.000 0 0 
       1 30 ILE QG 32 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 33 TRP QB  3 no 100.0  94.9 1.203 1.267 0.065 16 0 no 0.240 0 0 
       1 34 ILE QG 31 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 35 HIS QB  8 no   5.0  97.5 0.011 0.012 0.000  8 0 no 0.027 0 0 
       1 38 ARG QG 30 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 42 LEU QB 29 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 42 LEU QD  2 no 100.0   0.0 0.000 0.000 0.000 16 0 no 0.018 0 0 
       1 45 ASN QB 12 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 45 ASN QD 28 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.012 0 0 
       1 47 ASP QB  7 no 100.0  98.0 0.267 0.273 0.006  8 0 no 0.148 0 0 
       1 49 SER QB 11 no 100.0   0.0 0.000 0.003 0.003  6 0 no 0.048 0 0 
       1 50 VAL QG  1 no 100.0   0.0 0.000 0.002 0.002 22 4 no 0.117 0 0 
       1 51 TYR QB  6 no 100.0   0.0 0.000 0.000 0.000  8 0 no 0.004 0 0 
       1 53 GLU QB  5 no 100.0   0.0 0.000 0.000 0.000  8 0 no 0.009 0 0 
       1 56 LYS QG 27 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 57 PRO QD 26 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.005 0 0 
       1 58 ASP QB 17 no 100.0   0.0 0.000 0.002 0.002  4 0 no 0.131 0 0 
       1 60 SER QB 25 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 61 ASN QB 10 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
    stop_

save_



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