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
469413 1afp cing 4-filtered-FRED Wattos check stereo assignment distance


data_1afp


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        63
    _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          40
    _Stereo_assign_list.Total_e_low_states   0.171
    _Stereo_assign_list.Total_e_high_states  0.171
    _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 TYR QB  1 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.069 0 0 
       1  4 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.035 0 0 
       1  4 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  5 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000  6 4 no 0.015 0 0 
       1  6 LYS QB 10 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.091 0 0 
       1  6 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000  4 4 no 0.026 0 0 
       1  7 CYS QB 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.093 0 0 
       1  8 TYR QB 25 no 100.0 0.0 0.000 0.001 0.001  8 4 no 0.117 0 0 
       1  9 LYS QB 48 no 100.0 0.0 0.000 0.007 0.007  4 0 no 0.185 0 0 
       1  9 LYS QG 47 no 100.0 0.0 0.000 0.011 0.011  4 0 no 0.320 0 0 
       1 10 LYS QB 46 no 100.0 0.0 0.000 0.005 0.005  4 0 no 0.114 0 0 
       1 10 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 11 ASP QB  9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 
       1 12 ASN QB 45 no 100.0 0.0 0.000 0.017 0.017  4 0 no 0.223 0 0 
       1 12 ASN QD 13 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.142 0 0 
       1 13 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 
       1 14 CYS QB 37 no   0.0 0.0 0.000 0.002 0.002  6 4 no 0.105 0 0 
       1 15 LYS QB 20 no 100.0 0.0 0.000 0.002 0.002  8 0 no 0.116 0 0 
       1 15 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000  4 4 no 0.030 0 0 
       1 15 LYS QG  4 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.231 0 0 
       1 16 TYR QB  6 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.070 0 0 
       1 17 LYS QB 36 no 100.0 0.0 0.000 0.001 0.001  6 4 no 0.068 0 0 
       1 17 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000  8 4 no 0.015 0 0 
       1 19 GLN QB 19 no 100.0 0.0 0.000 0.001 0.001  8 0 no 0.084 0 0 
       1 20 SER QB 35 no 100.0 0.0 0.000 0.025 0.025  6 4 no 0.185 0 0 
       1 21 GLY QA 27 no 100.0 0.0 0.000 0.001 0.001  8 8 no 0.068 0 0 
       1 22 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000  6 4 no 0.008 0 0 
       1 25 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.051 0 0 
       1 26 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000  6 0 no 0.029 0 0 
       1 27 LYS QB 23 no 100.0 0.0 0.000 0.004 0.004  8 4 no 0.143 0 0 
       1 27 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1 27 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 28 CYS QB  8 no   0.0 0.0 0.000 0.002 0.002 12 4 no 0.080 0 0 
       1 29 TYR QB 22 no 100.0 0.0 0.000 0.001 0.001  8 4 no 0.090 0 0 
       1 30 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 
       1 31 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.043 0 0 
       1 32 LYS QB 21 no   0.0 0.0 0.000 0.020 0.020  8 4 no 0.298 0 0 
       1 32 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000  4 4 no 0.029 0 0 
       1 32 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000  6 4 no 0.080 0 0 
       1 33 CYS QB  5 no 100.0 0.0 0.000 0.017 0.017 14 8 no 0.206 0 0 
       1 34 PRO QD  7 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.160 0 0 
       1 34 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 35 ARG QB 32 no   0.0 0.0 0.000 0.002 0.002  6 4 no 0.075 0 0 
       1 35 ARG QD 51 no 100.0 0.0 0.000 0.001 0.001  4 4 no 0.071 0 0 
       1 35 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.067 0 0 
       1 36 ASP QB 43 no 100.0 0.0 0.000 0.015 0.015  4 0 no 0.277 0 0 
       1 37 GLY QA 26 no 100.0 0.0 0.000 0.003 0.003  8 8 no 0.091 0 0 
       1 39 LYS QB 42 no   0.0 0.0 0.000 0.010 0.010  4 0 no 0.156 0 0 
       1 39 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 40 CYS QB 11 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.105 0 0 
       1 41 GLU QB  3 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.086 0 0 
       1 41 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0 
       1 42 PHE QB  2 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.069 0 0 
       1 43 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.064 0 0 
       1 44 SER QB 41 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.032 0 0 
       1 46 LYS QB 30 no 100.0 0.0 0.000 0.001 0.001  6 0 no 0.113 0 0 
       1 46 LYS QG 29 no 100.0 0.0 0.000 0.002 0.002  6 0 no 0.174 0 0 
       1 47 GLY QA 40 no   0.0 0.0 0.000 0.000 0.000  4 0 no 0.094 0 0 
       1 48 LYS QB 28 no 100.0 0.0 0.000 0.002 0.002  6 0 no 0.159 0 0 
       1 48 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.024 0 0 
       1 49 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 50 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.081 0 0 
       1 51 CYS QB 56 no 100.0 0.0 0.000 0.002 0.002  2 0 no 0.166 0 0 
    stop_

save_



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