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
486908 1aj4 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1aj4


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        62
    _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   0.021
    _Stereo_assign_list.Total_e_high_states  16.401
    _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   5 TYR QB 19 no 100.0   0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 
       1   9 VAL QG 35 no 100.0 100.0 5.536 5.536 0.000  9 2 no 0.000 0 0 
       1  11 GLN QB 55 no 100.0   0.0 0.000 0.000 0.000  5 2 no 0.000 0 0 
       1  11 GLN QE 49 no 100.0   0.0 0.000 0.000 0.000  7 2 no 0.000 0 0 
       1  12 LEU QB 30 no 100.0 100.0 0.035 0.035 0.000 10 4 no 0.000 0 0 
       1  12 LEU QD  2 no 100.0 100.0 0.254 0.254 0.000 25 7 no 0.000 0 0 
       1  16 GLN QE 48 no 100.0   0.0 0.000 0.000 0.000  7 2 no 0.000 0 0 
       1  18 ASN QB 18 no 100.0 100.0 0.042 0.042 0.000 12 4 no 0.000 0 0 
       1  18 ASN QD  9 no 100.0 100.0 0.150 0.150 0.000 16 4 no 0.000 0 0 
       1  27 PHE QB  8 no 100.0 100.0 0.000 0.000 0.000 16 2 no 0.002 0 0 
       1  28 VAL QG  1 no 100.0   0.0 0.000 0.000 0.000 26 0 no 0.000 0 0 
       1  29 LEU QD 46 no 100.0 100.0 0.534 0.534 0.000  7 0 no 0.000 0 0 
       1  41 LEU QD 26 no 100.0   0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1  44 VAL QG  6 no 100.0   0.0 0.000 0.000 0.000 20 3 no 0.000 0 0 
       1  48 LEU QD  7 no 100.0 100.0 0.028 0.028 0.000 19 1 no 0.000 0 0 
       1  50 GLN QB 40 no 100.0 100.0 0.088 0.088 0.000  8 1 no 0.000 0 0 
       1  50 GLN QE 27 no 100.0   0.0 0.000 0.000 0.000 10 1 no 0.000 0 0 
       1  51 ASN QB 42 no 100.0   0.0 0.000 0.000 0.000  8 4 no 0.000 0 0 
       1  51 ASN QD 58 no 100.0   0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1  57 LEU QD 45 no 100.0 100.0 0.575 0.575 0.000  7 0 no 0.000 0 0 
       1  58 GLN QE 25 no 100.0   0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1  64 VAL QG 16 no 100.0 100.0 0.615 0.615 0.000 12 0 no 0.000 0 0 
       1  65 ASP QB 24 no 100.0   0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1  67 ASP QB 51 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1  72 VAL QG  4 no 100.0 100.0 0.963 0.963 0.000 22 2 no 0.000 0 0 
       1  74 PHE QB 54 no 100.0   0.0 0.000 0.000 0.000  5 0 no 0.000 0 0 
       1  76 GLU QB 41 no 100.0   0.0 0.000 0.000 0.000  8 2 no 0.000 0 0 
       1  78 LEU QB 28 no 100.0   0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 
       1  78 LEU QD  3 no 100.0 100.0 0.077 0.077 0.000 23 3 no 0.000 0 0 
       1  79 VAL QG 12 no 100.0 100.0 0.236 0.236 0.000 15 4 no 0.000 0 0 
       1  81 MET QB 57 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  82 VAL QG  5 no 100.0 100.0 2.273 2.274 0.001 20 2 no 0.029 0 0 
       1  96 GLU QB 59 no 100.0   0.0 0.000 0.000 0.000  3 0 no 0.000 0 0 
       1  97 LEU QB 14 no 100.0 100.0 0.836 0.836 0.000 13 0 no 0.000 0 0 
       1  99 ASP QB 39 no 100.0 100.0 0.206 0.206 0.000  8 0 no 0.000 0 0 
       1 100 LEU QD 34 no 100.0 100.0 0.222 0.222 0.000  9 0 no 0.000 0 0 
       1 104 PHE QB 23 no 100.0 100.0 0.020 0.020 0.000 10 0 no 0.000 0 0 
       1 107 ASN QB 52 no 100.0  99.9 1.329 1.330 0.001  6 2 no 0.033 0 0 
       1 107 ASN QD 61 no 100.0 100.0 0.113 0.113 0.000  2 2 no 0.000 0 0 
       1 111 TYR QB 22 no 100.0 100.0 0.049 0.049 0.000 11 2 no 0.000 0 0 
       1 113 ASP QB 38 no 100.0 100.0 0.009 0.009 0.000  8 0 no 0.000 0 0 
       1 114 LEU QD 11 no 100.0 100.0 0.109 0.109 0.000 15 0 no 0.000 0 0 
       1 117 LEU QB 53 no 100.0 100.0 0.253 0.253 0.000  5 0 no 0.000 0 0 
       1 117 LEU QD 44 no 100.0   0.0 0.000 0.000 0.000  7 0 no 0.000 0 0 
       1 121 LEU QB 17 no 100.0  96.9 0.590 0.609 0.019 12 2 no 0.130 0 0 
       1 121 LEU QD 21 no 100.0 100.0 0.100 0.100 0.000 11 2 no 0.000 0 0 
       1 122 GLN QE 50 no 100.0 100.0 0.000 0.000 0.000  6 0 no 0.003 0 0 
       1 126 GLU QB 37 no 100.0   0.0 0.000 0.000 0.000  8 0 no 0.000 0 0 
       1 132 ASP QB 10 no 100.0 100.0 0.039 0.039 0.000 15 0 no 0.000 0 0 
       1 136 LEU QD 33 no 100.0   0.0 0.000 0.000 0.000  9 0 no 0.000 0 0 
       1 143 ASN QB 47 no 100.0   0.0 0.000 0.000 0.000  7 2 no 0.000 0 0 
       1 143 ASN QD 60 no 100.0   0.0 0.000 0.000 0.000  3 2 no 0.000 0 0 
       1 144 ASN QB 29 no 100.0 100.0 0.050 0.050 0.000 10 4 no 0.000 0 0 
       1 144 ASN QD 56 no 100.0   0.0 0.000 0.000 0.000  5 4 no 0.000 0 0 
       1 147 ARG QB 15 no 100.0 100.0 0.597 0.597 0.000 13 2 no 0.008 0 0 
       1 149 ASP QB 20 no 100.0 100.0 0.045 0.045 0.000 11 0 no 0.000 0 0 
       1 150 TYR QB 32 no 100.0 100.0 0.088 0.088 0.000  9 0 no 0.000 0 0 
       1 151 ASP QB 43 no 100.0 100.0 0.317 0.317 0.000  7 0 no 0.000 0 0 
       1 153 PHE QB 31 no 100.0 100.0 0.002 0.002 0.000  9 0 no 0.000 0 0 
       1 154 LEU QB 36 no 100.0   0.0 0.000 0.000 0.000  8 0 no 0.000 0 0 
       1 154 LEU QD 62 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1 160 VAL QG 13 no 100.0   0.0 0.000 0.000 0.000 13 0 no 0.000 0 0 
    stop_

save_



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