data_5tr5


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        64
    _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          25
    _Stereo_assign_list.Total_e_low_states   0.160
    _Stereo_assign_list.Total_e_high_states  96.839
    _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 MET QB 41 no 100.0   0.0  0.000  0.004 0.004  4  0 no 0.144 0 0 
       1  2 ILE QG 26 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.052 0 0 
       1  3 VAL QG  3 no 100.0  99.9 11.499 11.507 0.008 26  2 no 0.135 0 0 
       1  5 VAL QG  7 no 100.0   0.0  0.000  0.040 0.040 14  2 no 0.296 0 0 
       1  6 ARG QB 61 no 100.0   0.0  0.000  0.009 0.009  2  0 no 0.212 0 0 
       1  7 PHE QB 40 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.010 0 0 
       1 13 PHE QB 64 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 14 PRO QB 39 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 14 PRO QD 18 no 100.0  99.8  0.406  0.407 0.001  8  2 no 0.075 0 0 
       1 15 VAL QG 11 no 100.0 100.0  6.197  6.197 0.000 12  3 no 0.068 0 0 
       1 16 GLU QB 60 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.120 0 0 
       1 17 VAL QG  5 no 100.0  99.9 12.034 12.041 0.007 22  5 no 0.148 0 0 
       1 18 ASP QB 38 no 100.0   0.0  0.000  0.002 0.002  4  0 no 0.113 0 0 
       1 20 ASP QB 59 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 23 ILE QG 37 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 24 PHE QB 36 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 26 LEU QB 13 no 100.0  99.8  1.842  1.845 0.003 12  6 no 0.111 0 0 
       1 26 LEU QD 14 no 100.0   0.0  0.000  0.007 0.007 10  4 no 0.178 0 0 
       1 27 LYS QB 17 no 100.0  99.7  2.794  2.801 0.007  8  2 no 0.156 0 0 
       1 27 LYS QG 58 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 28 GLU QB 16 no 100.0  99.0  1.510  1.525 0.015  8  1 no 0.207 0 0 
       1 28 GLU QG 25 no 100.0   0.0  0.000  0.006 0.006  6  0 no 0.258 0 0 
       1 29 VAL QG  6 no 100.0 100.0 13.604 13.606 0.002 17  3 no 0.138 0 0 
       1 30 VAL QG 10 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.015 0 0 
       1 32 LYS QG 24 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 33 ARG QD 57 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 34 GLN QB 42 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.015 0 0 
       1 34 GLN QG 35 no 100.0   0.0  0.000  0.013 0.013  4  0 no 0.180 0 0 
       1 36 VAL QG  1 no 100.0  99.9 11.027 11.039 0.012 28 10 no 0.161 0 0 
       1 37 PRO QB 28 no  64.0 100.0  0.158  0.158 0.000  5  0 no 0.000 0 0 
       1 37 PRO QD 19 no 100.0   0.0  0.000  0.001 0.001  8  4 no 0.082 0 0 
       1 39 ASP QB 34 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 40 GLN QB 56 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 41 LEU QB 12 no 100.0 100.0  0.365  0.365 0.000 12  4 no 0.000 0 0 
       1 41 LEU QD  2 no 100.0 100.0 22.310 22.310 0.001 27  7 no 0.102 0 0 
       1 42 ARG QD 55 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.006 0 0 
       1 43 VAL QG 33 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 44 ILE QG 54 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 47 GLY QA 53 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.074 0 0 
       1 48 LYS QB 52 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 50 LEU QB 27 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 50 LEU QD  8 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.057 0 0 
       1 51 ARG QB 51 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 51 ARG QG 32 no  92.0  99.8  1.828  1.831 0.004  4  0 no 0.159 0 0 
       1 53 ASP QB 50 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 54 TRP QB 23 no 100.0   0.0  0.000  0.003 0.003  6  0 no 0.234 0 0 
       1 56 VAL QG  4 no 100.0  99.9 11.105 11.112 0.006 26  5 no 0.124 0 0 
       1 57 GLN QB 31 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.034 0 0 
       1 58 ASN QB 30 no 100.0   0.0  0.000  0.001 0.001  4  0 no 0.100 0 0 
       1 60 ASP QB 49 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.058 0 0 
       1 61 LEU QB 20 no 100.0   0.0  0.000  0.002 0.002  8  6 no 0.135 0 0 
       1 61 LEU QD  9 no 100.0   0.0  0.000  0.000 0.000 14  6 no 0.027 0 0 
       1 62 ASP QB 22 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 63 GLN QB 48 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 64 GLN QG 47 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 66 ILE QG 21 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.015 0 0 
       1 67 VAL QG 15 no 100.0   0.0  0.000  0.003 0.003  8  0 no 0.132 0 0 
       1 68 HIS QB 29 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 70 VAL QG 46 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.027 0 0 
       1 71 GLN QB 45 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 71 GLN QE 63 no   0.0   0.0  0.000  0.001 0.001  2  2 no 0.145 0 0 
       1 71 GLN QG 62 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 73 PRO QD 44 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 76 LYS QB 43 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.080 0 0 
    stop_

save_

