data_2kvs


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        74
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       6
    _Stereo_assign_list.Deassign_percentage  8.1
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   3.101
    _Stereo_assign_list.Total_e_high_states  4.315
    _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  4 ASP QB 58 no 100.0  0.0 0.000 0.000 0.000  6  4 no  0.000 0  0 
       1  5 PRO QB 74 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.000 0  0 
       1  5 PRO QD 57 no 100.0  0.0 0.000 0.000 0.000  6  4 no  0.045 0  0 
       1  6 MET QB 56 no 100.0  0.0 0.000 0.001 0.001  6  4 no  0.110 0  0 
       1  8 PHE QB 29 no 100.0  0.0 0.000 0.344 0.344 10  0 yes 1.374 3  7 
       1  9 TYR QB 20 no 100.0  0.0 0.000 0.162 0.162 12  0 no  0.963 0  2 
       1 10 ASN QB 17 no 100.0  0.0 0.000 0.001 0.001 14  4 no  0.110 0  0 
       1 10 ASN QD 73 no   0.0  0.0 0.000 0.320 0.320  2  0 yes 1.222 1  7 
       1 11 PHE QB 28 no 100.0  0.0 0.000 0.000 0.000 10  0 no  0.000 0  0 
       1 12 ILE QG  8 no 100.0  0.0 0.000 0.313 0.313 18  4 yes 1.108 2  9 
       1 13 MET QG 44 no 100.0  0.0 0.000 0.000 0.000  8  0 no  0.000 0  0 
       1 14 GLY QA 27 no   0.0  0.0 0.000 0.176 0.176 10  0 yes 1.301 1  4 
       1 15 PHE QB  7 no 100.0  0.0 0.000 0.007 0.007 20  4 no  0.381 0  0 
       1 16 GLN QE 54 no 100.0  0.0 0.000 0.000 0.000  6  0 no  0.087 0  0 
       1 17 ASN QD 65 no 100.0  0.0 0.000 0.000 0.000  4  0 no  0.000 0  0 
       1 18 ASP QB 64 no 100.0  0.0 0.000 0.000 0.000  4  0 no  0.000 0  0 
       1 19 ASN QB 67 no 100.0  0.0 0.000 0.000 0.000  4  4 no  0.000 0  0 
       1 19 ASN QD 55 no 100.0  0.0 0.000 0.000 0.000  6  4 no  0.000 0  0 
       1 21 PRO QB 72 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.000 0  0 
       1 21 PRO QD 43 no 100.0  0.0 0.000 0.000 0.000  8  0 no  0.000 0  0 
       1 21 PRO QG 71 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.000 0  0 
       1 22 PHE QB 42 no 100.0  0.0 0.000 0.000 0.000  8  0 no  0.000 0  0 
       1 23 GLY QA 10 no 100.0  0.0 0.000 0.313 0.313 18  8 no  0.000 0  0 
       1 24 ILE QG 41 no 100.0  0.0 0.000 0.000 0.000  8  0 no  0.000 0  0 
       1 25 LEU QB 16 no 100.0  0.0 0.000 0.000 0.000 14  4 no  0.000 0  0 
       1 25 LEU QD  4 no 100.0  0.0 0.000 0.114 0.114 24  8 no  0.871 0  4 
       1 28 HIS QB 11 no 100.0  0.0 0.000 0.000 0.000 18 12 no  0.000 0  0 
       1 29 VAL QG  2 no  25.0 71.6 0.175 0.245 0.069 25  4 no  0.947 0  2 
       1 30 SER QB 40 no 100.0  0.0 0.000 0.000 0.000  8  0 no  0.000 0  0 
       1 31 GLU QB 53 no 100.0  0.0 0.000 0.000 0.000  6  0 no  0.000 0  0 
       1 31 GLU QG 52 no 100.0  0.0 0.000 0.000 0.000  6  0 no  0.000 0  0 
       1 32 ASP QB 51 no 100.0  0.0 0.000 0.001 0.001  6  0 no  0.106 0  0 
       1 33 LYS QB 50 no 100.0  0.0 0.000 0.000 0.000  6  0 no  0.000 0  0 
       1 33 LYS QG 39 no 100.0  0.0 0.000 0.000 0.000  8  0 no  0.000 0  0 
       1 35 PHE QB 23 no   0.0  0.0 0.000 0.208 0.208 12  4 yes 1.435 2  3 
       1 36 PRO QB 70 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.000 0  0 
       1 36 PRO QD 32 no 100.0  0.0 0.000 0.000 0.000 10  4 no  0.000 0  0 
       1 37 ARG QB 22 no 100.0  0.0 0.000 0.000 0.000 12  4 no  0.000 0  0 
       1 37 ARG QD 47 no 100.0  0.0 0.000 0.000 0.000  8  4 no  0.000 0  0 
       1 37 ARG QG 63 no 100.0  0.0 0.000 0.000 0.000  4  0 no  0.000 0  0 
       1 38 LEU QD 68 no 100.0  0.0 0.000 0.000 0.000  3  0 no  0.000 0  0 
       1 40 GLU QB 62 no 100.0  0.0 0.000 0.000 0.000  4  0 no  0.000 0  0 
       1 41 ARG QB 31 no 100.0  0.0 0.000 0.000 0.000 10  4 no  0.000 0  0 
       1 41 ARG QD 46 no 100.0  0.0 0.000 0.000 0.000  8  4 no  0.000 0  0 
       1 42 HIS QB 19 no 100.0  0.0 0.000 0.002 0.002 12  0 no  0.140 0  0 
       1 43 GLN QB 24 no 100.0  0.0 0.000 0.000 0.000 12  8 no  0.095 0  0 
       1 43 GLN QE 66 no 100.0  0.0 0.000 0.000 0.000  4  4 no  0.095 0  0 
       1 43 GLN QG 33 no 100.0  0.0 0.000 0.000 0.000  9  0 no  0.025 0  0 
       1 44 VAL QG 15 no  95.0 10.2 0.000 0.001 0.001 14  4 no  0.077 0  0 
       1 45 ILE QG 26 no 100.0  0.0 0.000 0.000 0.000 10  0 no  0.000 0  0 
       1 49 VAL QG  1 no 100.0  0.0 0.000 0.474 0.474 35  8 yes 1.263 2 12 
       1 50 MET QG 14 no 100.0  0.0 0.000 0.002 0.002 14  4 no  0.156 0  0 
       1 52 ASN QB  9 no 100.0  0.0 0.000 0.474 0.474 18  8 no  0.000 0  0 
       1 52 ASN QD 13 no 100.0  0.0 0.000 0.000 0.000 16  4 no  0.000 0  0 
       1 53 TYR QB  3 no 100.0  0.0 0.000 0.000 0.000 24  8 no  0.000 0  0 
       1 55 ASP QB 12 no 100.0  0.0 0.000 0.008 0.008 16  4 no  0.407 0  0 
       1 57 GLN QE 61 no 100.0  0.0 0.000 0.000 0.000  4  0 no  0.008 0  0 
       1 58 LEU QB  5 no 100.0  0.0 0.000 0.014 0.014 24 12 no  0.407 0  0 
       1 58 LEU QD  6 no 100.0  0.0 0.000 0.001 0.001 22  8 no  0.111 0  0 
       1 59 ILE QG 45 no 100.0  0.0 0.000 0.000 0.000  8  4 no  0.000 0  0 
       1 60 GLU QG 60 no 100.0  0.0 0.000 0.000 0.000  4  0 no  0.000 0  0 
       1 63 ASN QB 21 no 100.0  0.0 0.000 0.000 0.000 12  4 no  0.000 0  0 
       1 63 ASN QD 30 no 100.0  0.0 0.000 0.035 0.035 10  4 no  0.662 0  1 
       1 64 ARG QG 49 no 100.0  0.0 0.000 0.000 0.000  6  0 no  0.000 0  0 
       1 66 ILE QG 38 no 100.0  0.0 0.000 0.000 0.000  8  0 no  0.000 0  0 
       1 67 SER QB 59 no 100.0  0.0 0.000 0.000 0.000  4  0 no  0.000 0  0 
       1 68 LEU QB 37 no 100.0  0.0 0.000 0.000 0.000  8  0 no  0.000 0  0 
       1 68 LEU QD 48 no 100.0  0.0 0.000 0.000 0.000  7  0 no  0.000 0  0 
       1 69 TYR QB 18 no 100.0  0.0 0.000 0.003 0.003 12  0 no  0.237 0  0 
       1 70 MET QG 25 no 100.0  0.0 0.000 0.000 0.000 10  0 no  0.000 0  0 
       1 72 ASN QD 69 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.000 0  0 
       1 73 LEU QB 36 no 100.0  0.0 0.000 0.000 0.000  8  0 no  0.000 0  0 
       1 73 LEU QD 35 no  60.0 98.4 1.039 1.055 0.017  8  0 no  0.580 0  1 
       1 74 GLU QG 34 no 100.0  0.0 0.000 0.039 0.039  8  0 no  0.814 0  1 
    stop_

save_

