NMR Restraints Grid

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

image mrblock_id pdb_id cing in_recoord in_dress stage program type subtype subsubtype
469067 1ab7 cing recoord dress 4-filtered-FRED Wattos check stereo assignment distance


data_1ab7


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        42
    _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          30
    _Stereo_assign_list.Total_e_low_states   0.316
    _Stereo_assign_list.Total_e_high_states  74.715
    _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 LYS QB 17 no 100.0  99.9 0.356 0.356 0.000 16  3 no 0.046 0 0 
       1  4 VAL QG 14 no 100.0 100.0 3.218 3.218 0.000 20  4 no 0.070 0 0 
       1  6 ASN QB 24 no 100.0  99.6 0.949 0.953 0.003 13  0 no 0.092 0 0 
       1  8 GLU QG 41 no  53.3  99.8 0.280 0.280 0.000  1  0 no 0.091 0 0 
       1  9 GLN QB 38 no 100.0 100.0 0.098 0.098 0.000  2  0 no 0.022 0 0 
       1 11 ARG QB 30 no 100.0 100.0 0.063 0.063 0.000 10  0 no 0.000 0 0 
       1 15 ASP QB 20 no 100.0  98.6 0.852 0.865 0.012 14  0 no 0.104 0 0 
       1 16 LEU QB 40 no  30.0  99.7 0.049 0.050 0.000  1  0 no 0.065 0 0 
       1 16 LEU QD 11 no 100.0  99.3 0.551 0.555 0.004 21  0 no 0.131 0 0 
       1 17 HIS QB 25 no 100.0  99.9 1.217 1.218 0.001 13  1 no 0.150 0 0 
       1 18 GLN QG 42 no  40.0  98.7 0.092 0.093 0.001  1  1 no 0.150 0 0 
       1 20 LEU QB 19 no 100.0  99.9 4.701 4.707 0.006 15  4 no 0.145 0 0 
       1 20 LEU QD  6 no 100.0  99.5 3.776 3.796 0.019 25  6 no 0.233 0 0 
       1 24 LEU QB 31 no 100.0 100.0 0.093 0.093 0.000 10  4 no 0.000 0 0 
       1 24 LEU QD 16 no 100.0 100.0 0.721 0.721 0.000 16  3 no 0.040 0 0 
       1 26 LEU QB 18 no 100.0  99.4 1.874 1.886 0.012 16  4 no 0.146 0 0 
       1 26 LEU QD  2 no 100.0 100.0 5.155 5.155 0.000 30  8 no 0.086 0 0 
       1 29 TYR QB 35 no 100.0   0.0 0.000 0.000 0.000  8  0 no 0.000 0 0 
       1 33 ASN QB 37 no 100.0   0.0 0.000 0.011 0.011  5  0 no 0.289 0 0 
       1 34 LEU QD 27 no  90.0  99.8 1.384 1.386 0.002 11  0 no 0.112 0 0 
       1 35 ASP QB 34 no 100.0  95.3 1.035 1.086 0.051  8  0 no 0.252 0 0 
       1 37 LEU QD 21 no 100.0  99.8 4.011 4.021 0.010 14  2 no 0.167 0 0 
       1 39 ASP QB 32 no 100.0  99.8 0.798 0.799 0.001  9  0 no 0.067 0 0 
       1 41 LEU QD  3 no 100.0 100.0 9.227 9.230 0.003 29  3 no 0.136 0 0 
       1 45 VAL QG  9 no 100.0  99.8 1.861 1.864 0.004 22  1 no 0.148 0 0 
       1 47 TYR QB 23 no 100.0  99.9 0.682 0.683 0.001 13  0 no 0.070 0 0 
       1 49 LEU QB 10 no 100.0  99.4 0.035 0.035 0.000 22  3 no 0.047 0 0 
       1 49 LEU QD  8 no 100.0  96.9 0.621 0.641 0.020 23  7 no 0.177 0 0 
       1 50 VAL QG 13 no 100.0 100.0 4.029 4.030 0.001 20  4 no 0.144 0 0 
       1 51 LEU QB 26 no 100.0  99.5 3.406 3.423 0.016 12  4 no 0.183 0 0 
       1 51 LEU QD  1 no 100.0  99.6 2.265 2.274 0.009 45 12 no 0.149 0 0 
       1 52 GLU QB 28 no 100.0 100.0 2.615 2.615 0.001 11  5 no 0.064 0 0 
       1 62 LEU QD 22 no 100.0  99.8 1.152 1.154 0.002 13  0 no 0.078 0 0 
       1 70 VAL QG  7 no 100.0  99.6 3.588 3.604 0.015 24  4 no 0.167 0 0 
       1 71 LEU QD  5 no 100.0  99.8 6.100 6.110 0.010 26  4 no 0.149 0 0 
       1 73 VAL QG  4 no 100.0  98.6 2.090 2.121 0.031 26  2 no 0.184 0 0 
       1 74 PHE QB 12 no 100.0  99.3 3.310 3.333 0.022 20  3 no 0.184 0 0 
       1 75 ARG QB 36 no  83.3  10.9 0.000 0.001 0.001  7  0 no 0.084 0 0 
       1 78 LYS QB 29 no  13.3   6.9 0.003 0.046 0.043 10  0 no 0.259 0 0 
       1 80 GLU QB 33 no 100.0  99.9 0.858 0.859 0.001  8  0 no 0.083 0 0 
       1 80 GLU QG 39 no  96.7 100.0 0.155 0.155 0.000  1  0 no 0.000 0 0 
       1 88 LEU QD 15 no  96.7 100.0 1.126 1.126 0.000 17  2 no 0.089 0 0 
    stop_

save_



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Contact the webmaster for help, if required. Monday, August 20, 2018 6:03:05 AM CDT (wattos1)