data_2l4n


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        54
    _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          20
    _Stereo_assign_list.Total_e_low_states   0.176
    _Stereo_assign_list.Total_e_high_states  71.990
    _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  7 ASP QB 54 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  8 CYS QB 53 no 100.0   0.0  0.000  0.001 0.001  2 0 no 0.082 0 0 
       1  9 CYS QB 52 no 100.0   0.0  0.000  0.001 0.001  2 0 no 0.059 0 0 
       1 10 LEU QD 41 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 12 TYR QB 51 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 14 GLN QB 22 no   0.0   0.0  0.000  0.000 0.000  6 0 no 0.028 0 0 
       1 18 PRO QB 40 no 100.0  99.9  2.688  2.690 0.002  4 0 no 0.080 0 0 
       1 18 PRO QG 43 no 100.0   0.0  0.000  0.001 0.001  4 4 no 0.092 0 0 
       1 21 VAL QG 14 no 100.0   0.0  0.000  0.003 0.003  8 4 no 0.215 0 0 
       1 22 VAL QG 13 no 100.0   0.0  0.000  0.001 0.001  8 4 no 0.056 0 0 
       1 23 ARG QB 21 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.062 0 0 
       1 24 SER QB 50 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 25 TYR QB 23 no 100.0  99.7  0.738  0.740 0.002  6 2 no 0.111 0 0 
       1 26 ARG QB 49 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 26 ARG QD 25 no   0.0   0.0  0.000  0.009 0.009  6 4 no 0.202 0 0 
       1 27 LYS QB 48 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.054 0 0 
       1 27 LYS QG  9 no 100.0   0.0  0.000  0.003 0.003  8 0 no 0.097 0 0 
       1 28 GLN QG 39 no 100.0   0.0  0.000  0.006 0.006  4 0 no 0.146 0 0 
       1 30 PRO QB 47 no 100.0   0.0  0.000  0.001 0.001  2 0 no 0.101 0 0 
       1 30 PRO QG 46 no 100.0  99.8  2.811  2.817 0.006  2 0 no 0.117 0 0 
       1 31 SER QB 38 no   0.0   0.0  0.000  0.001 0.001  4 0 no 0.056 0 0 
       1 32 LEU QD 37 no   0.0   0.0  0.000  0.004 0.004  4 0 no 0.212 0 0 
       1 34 CYS QB 36 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 37 PRO QB 45 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 40 LEU QB 12 no 100.0   0.0  0.000  0.000 0.000  8 4 no 0.007 0 0 
       1 40 LEU QD  3 no 100.0   0.0  0.000  0.008 0.008 16 8 no 0.177 0 0 
       1 41 PHE QB  4 no 100.0  99.8  7.137  7.153 0.016 12 5 no 0.140 0 0 
       1 41 PHE QD  8 no 100.0 100.0 25.915 25.917 0.003  9 5 no 0.129 0 0 
       1 41 PHE QE 11 no 100.0  99.9 20.936 20.954 0.018  8 4 no 0.238 0 0 
       1 43 PRO QB 35 no  95.0  96.3  0.001  0.001 0.000  4 0 no 0.075 0 0 
       1 44 ARG QB 20 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.000 0 0 
       1 45 LYS QB 26 no 100.0  97.7  1.046  1.071 0.025  5 0 no 0.232 0 0 
       1 48 GLN QB 34 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 50 GLU QB 44 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 50 GLU QG 33 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.040 0 0 
       1 51 LEU QB 15 no 100.0   0.0  0.000  0.008 0.008  8 6 no 0.128 0 0 
       1 51 LEU QD 42 no 100.0   0.0  0.000  0.000 0.000  4 4 no 0.000 0 0 
       1 52 CYS QB 32 no 100.0   0.0  0.000  0.002 0.002  4 0 no 0.122 0 0 
       1 55 PRO QB 16 no 100.0  99.1  2.960  2.988 0.028  7 0 no 0.173 0 0 
       1 57 GLU QB 19 no 100.0   0.0  0.000  0.002 0.002  6 0 no 0.082 0 0 
       1 57 GLU QG 31 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.003 0 0 
       1 58 LEU QB 24 no 100.0   0.0  0.000  0.000 0.000  6 4 no 0.000 0 0 
       1 58 LEU QD  7 no 100.0   0.0  0.000  0.001 0.001 10 8 no 0.057 0 0 
       1 59 TRP QB 30 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.021 0 0 
       1 60 VAL QG 10 no 100.0   0.0  0.000  0.000 0.000  8 2 no 0.000 0 0 
       1 62 GLN QB 29 no 100.0   0.0  0.000  0.002 0.002  4 0 no 0.059 0 0 
       1 62 GLN QG  6 no 100.0   0.0  0.000  0.001 0.001 10 4 no 0.057 0 0 
       1 63 LEU QD  1 no 100.0  99.9  7.546  7.556 0.010 20 2 no 0.164 0 0 
       1 64 MET QB 28 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1 65 GLN QB 27 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.031 0 0 
       1 65 GLN QG 18 no 100.0  99.3  0.036  0.036 0.000  6 0 no 0.028 0 0 
       1 66 HIS QB 17 no 100.0   0.0  0.000  0.000 0.000  6 0 no 0.034 0 0 
       1 67 LEU QB  5 no 100.0   0.0  0.000  0.000 0.000 10 4 no 0.000 0 0 
       1 67 LEU QD  2 no 100.0   0.0  0.000  0.009 0.009 16 4 no 0.183 0 0 
    stop_

save_

