data_2n1o


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        48
    _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          19
    _Stereo_assign_list.Total_e_low_states   0.014
    _Stereo_assign_list.Total_e_high_states  20.684
    _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 LEU QD  1 no  57.9 100.0 0.365 0.365 0.000 11 5 no 0.008 0 0 
       1  2 PRO QB 48 no 100.0   0.0 0.000 0.000 0.000  1 1 no 0.000 0 0 
       1  2 PRO QD 45 no  42.1 100.0 0.003 0.003 0.000  1 0 no 0.003 0 0 
       1  2 PRO QG 44 no  52.6 100.0 0.255 0.255 0.000  1 0 no 0.017 0 0 
       1  3 PRO QD 29 no   5.3  67.4 0.000 0.000 0.000  3 1 no 0.005 0 0 
       1  3 PRO QG 43 no  52.6 100.0 0.289 0.289 0.000  1 0 no 0.014 0 0 
       1  4 GLY QA 42 no  47.4 100.0 0.085 0.085 0.000  1 0 no 0.000 0 0 
       1  5 TRP QB 14 no  68.4 100.0 0.366 0.366 0.000  5 3 no 0.024 0 0 
       1  6 GLU QB 13 no 100.0 100.0 0.789 0.789 0.000  5 3 no 0.020 0 0 
       1  6 GLU QG 33 no  42.1 100.0 0.046 0.046 0.000  2 0 no 0.006 0 0 
       1  7 LYS QB 22 no  47.4  99.7 0.050 0.050 0.000  4 0 no 0.027 0 0 
       1  7 LYS QD 26 no  73.7 100.0 0.398 0.398 0.000  3 0 no 0.025 0 0 
       1  7 LYS QE 25 no  47.4 100.0 0.636 0.636 0.000  3 0 no 0.018 0 0 
       1  7 LYS QG 21 no  73.7 100.0 0.987 0.987 0.000  4 0 no 0.023 0 0 
       1  8 ARG QB  6 no 100.0 100.0 0.385 0.385 0.000  9 3 no 0.020 0 0 
       1  8 ARG QG 41 no 100.0 100.0 0.000 0.000 0.000  1 0 no 0.005 0 0 
       1  9 MET QG 47 no   5.3 100.0 0.000 0.000 0.000  1 1 no 0.000 0 0 
       1 10 SER QB  8 no 100.0 100.0 0.000 0.000 0.000  7 0 no 0.015 0 0 
       1 11 ARG QB 40 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1 14 GLY QA 39 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1 15 ARG QB 38 no  68.4 100.0 0.260 0.260 0.000  1 0 no 0.000 0 0 
       1 16 VAL QG 28 no  57.9 100.0 0.681 0.681 0.000  3 1 no 0.000 0 0 
       1 17 TYR QB 27 no 100.0 100.0 0.000 0.000 0.000  3 1 no 0.006 0 0 
       1 18 TYR QB 35 no 100.0   0.0 0.000 0.000 0.000  2 2 no 0.000 0 0 
       1 19 PHE QB 20 no  68.4  85.6 0.000 0.000 0.000  4 0 no 0.007 0 0 
       1 20 ASN QB  3 no 100.0 100.0 1.727 1.727 0.000 10 0 no 0.016 0 0 
       1 21 HIS QB 24 no 100.0   0.0 0.000 0.000 0.000  3 0 no 0.000 0 0 
       1 22 ILE QG 37 no  94.7 100.0 1.528 1.528 0.000  1 0 no 0.027 0 0 
       1 26 SER QB  2 no  21.1  98.7 0.003 0.004 0.000 10 0 no 0.010 0 0 
       1 27 GLN QB 12 no 100.0 100.0 2.718 2.718 0.000  5 2 no 0.027 0 0 
       1 28 TRP QB 15 no  47.4 100.0 1.324 1.324 0.000  5 4 no 0.028 0 0 
       1 29 GLU QB 46 no 100.0  99.9 2.941 2.944 0.003  1 1 no 0.064 0 0 
       1 30 ARG QB 23 no  57.9 100.0 0.354 0.354 0.000  4 1 no 0.013 0 0 
       1 30 ARG QG 19 no  57.9 100.0 0.242 0.242 0.000  4 0 no 0.019 0 0 
       1 31 PRO QB 18 no  63.2  99.9 0.128 0.128 0.000  4 0 no 0.018 0 0 
       1 31 PRO QD 10 no  52.6  99.2 0.008 0.008 0.000  6 1 no 0.014 0 0 
       1 31 PRO QG 30 no  15.8 100.0 0.003 0.003 0.000  3 2 no 0.000 0 0 
       1 32 SER QB 34 no  42.1 100.0 0.298 0.298 0.000  2 2 no 0.004 0 0 
       2  4 PRO QB 17 no 100.0 100.0 0.000 0.000 0.000  4 0 no 0.029 0 0 
       2  4 PRO QD 11 no  26.3 100.0 0.002 0.002 0.000  5 0 no 0.000 0 0 
       2  4 PRO QG  9 no  89.5 100.0 0.048 0.048 0.000  6 0 no 0.000 0 0 
       2  5 PRO QD 32 no 100.0  94.4 0.016 0.017 0.001  2 0 no 0.035 0 0 
       2  5 PRO QG 36 no 100.0  98.5 0.230 0.234 0.004  1 0 no 0.069 0 0 
       2  6 LEU QB  7 no 100.0  99.9 3.201 3.204 0.003  8 4 no 0.064 0 0 
       2  6 LEU QD  4 no  47.4  99.8 0.180 0.180 0.000 10 1 no 0.027 0 0 
       2  7 PRO QB 31 no  31.6 100.0 0.009 0.009 0.000  2 0 no 0.000 0 0 
       2  7 PRO QD  5 no  52.6  96.9 0.053 0.055 0.002  9 1 no 0.056 0 0 
       2  7 PRO QG 16 no  63.2  99.9 0.063 0.063 0.000  4 0 no 0.012 0 0 
    stop_

save_

