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
469506 1agt cing 4-filtered-FRED Wattos check stereo assignment distance


data_1agt


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        48
    _Stereo_assign_list.Swap_count           8
    _Stereo_assign_list.Swap_percentage      16.7
    _Stereo_assign_list.Deassign_count       7
    _Stereo_assign_list.Deassign_percentage  14.6
    _Stereo_assign_list.Model_count          17
    _Stereo_assign_list.Total_e_low_states   24.559
    _Stereo_assign_list.Total_e_high_states  87.783
    _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  1 GLY QA 45 no   76.5  27.8  0.061  0.218 0.157  3  1 yes 1.488  1  2 
       1  2 VAL QG 15 no  100.0  99.8  3.983  3.992 0.009 12  6 no  0.245  0  0 
       1  3 PRO QD 25 no   82.4  61.6  0.426  0.691 0.265  9  6 no  0.989  0  8 
       1  3 PRO QG 43 no  100.0   0.0  0.000  0.000 0.000  4  4 no  0.000  0  0 
       1  4 ILE QG  4 no  100.0 100.0  1.853  1.853 0.000 16  4 no  0.030  0  0 
       1  5 ASN QB 37 no  100.0 100.0  0.036  0.036 0.000  6  4 no  0.000  0  0 
       1  5 ASN QD 36 yes 100.0 100.0  1.078  1.078 0.000  6  4 no  0.016  0  0 
       1  6 VAL QG  1 no  100.0  99.4  5.213  5.244 0.031 22 10 no  0.181  0  0 
       1  7 SER QB 34 no  100.0  98.9  0.353  0.357 0.004  6  0 no  0.091  0  0 
       1  8 CYS QB 14 no  100.0  99.8  3.478  3.485 0.007 12  4 no  0.111  0  0 
       1 10 GLY QA 24 yes 100.0  84.1  1.540  1.830 0.290  9  4 no  0.612  0  3 
       1 12 PRO QB 40 no  100.0   0.0  0.000  0.002 0.002  5  1 no  0.169  0  0 
       1 12 PRO QD  9 no  100.0  97.6  0.452  0.463 0.011 14  7 no  0.326  0  0 
       1 12 PRO QG 35 no  100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1 13 GLN QB 18 no   88.2  91.5  0.313  0.342 0.029 10  3 no  0.111  0  0 
       1 13 GLN QE 30 yes 100.0 100.0  1.431  1.432 0.000  8  5 no  0.045  0  0 
       1 13 GLN QG 29 no   35.3  46.3  0.235  0.508 0.273  8  4 yes 1.167  1  4 
       1 14 CYS QB 21 no  100.0 100.0  2.234  2.235 0.000 10  5 no  0.036  0  0 
       1 15 ILE QG 10 no   23.5  62.0  0.037  0.059 0.023 13  0 no  0.156  0  0 
       1 16 LYS QB 28 no   58.8  76.8  0.120  0.156 0.036  8  4 no  0.254  0  0 
       1 17 PRO QB  6 no  100.0  96.8  0.131  0.136 0.004 16  8 no  0.243  0  0 
       1 17 PRO QD  2 no   82.4   7.6  0.589  7.772 7.183 19 13 yes 3.803 17 17 
       1 17 PRO QG 17 no  100.0   0.0  0.000  0.000 0.000 11  8 no  0.000  0  0 
       1 18 CYS QB 16 no  100.0  99.9  1.430  1.431 0.001 11  2 no  0.072  0  0 
       1 19 LYS QB 33 no   88.2  87.3  0.054  0.062 0.008  6  0 no  0.230  0  0 
       1 19 LYS QG 39 no   94.1  30.2  3.167 10.472 7.305  5  1 yes 2.275 15 15 
       1 22 GLY QA 42 no  100.0 100.0  0.002  0.002 0.000  4  0 no  0.000  0  0 
       1 23 MET QB 11 no  100.0  98.8  0.285  0.288 0.004 13  5 no  0.148  0  0 
       1 23 MET QG 22 yes 100.0  59.3  0.261  0.440 0.179  9  1 no  0.868  0  3 
       1 24 ARG QD 20 no   82.4  66.5  3.194  4.804 1.610 10  5 no  0.192  0  0 
       1 24 ARG QG  8 no  100.0  24.9  1.634  6.561 4.926 14  5 yes 1.930 11 17 
       1 25 PHE QB 13 no  100.0  97.6  0.249  0.255 0.006 12  3 no  0.114  0  0 
       1 25 PHE QD 23 yes 100.0  99.3 13.371 13.464 0.092  9  3 no  0.000  0  0 
       1 25 PHE QE 46 yes 100.0 100.0  6.485  6.485 0.000  3  2 no  0.000  0  0 
       1 26 GLY QA 19 yes 100.0 100.0  0.233  0.233 0.000 10  4 no  0.032  0  0 
       1 27 LYS QG 48 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 28 CYS QB  7 no  100.0  62.2  3.077  4.948 1.871 14  4 yes 0.836  0 10 
       1 29 MET QB 32 no    5.9 100.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1 30 ASN QB 38 no  100.0   0.0  0.000  0.000 0.000  5  1 no  0.000  0  0 
       1 30 ASN QD 44 yes 100.0 100.0  1.075  1.075 0.000  3  1 no  0.018  0  0 
       1 31 ARG QB 31 no   94.1 100.0  0.099  0.099 0.000  7  0 no  0.000  0  0 
       1 32 LYS QB 26 no  100.0 100.0  0.137  0.137 0.000  8  0 no  0.000  0  0 
       1 32 LYS QG 47 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 33 CYS QB  3 no  100.0  99.7  0.339  0.339 0.001 17  7 no  0.123  0  0 
       1 34 HIS QB 12 no  100.0  89.7  1.922  2.142 0.220 12  1 yes 1.670  1  3 
       1 35 CYS QB  5 no  100.0  99.7  2.646  2.654 0.007 16  6 no  0.115  0  0 
       1 37 PRO QB 27 no  100.0   0.0  0.000  0.003 0.003  8  2 no  0.139  0  0 
       1 37 PRO QG 41 no  100.0   0.0  0.000  0.000 0.000  5  2 no  0.000  0  0 
    stop_

save_



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Contact the webmaster for help, if required. Friday, November 16, 2018 12:08:24 AM CST (wattos1)