NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing in_recoord in_dress stage program type subtype subsubtype
371761 1cok 4413 cing recoord dress 4-filtered-FRED Wattos check stereo assignment distance


data_1cok


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        81
    _Stereo_assign_list.Swap_count           19
    _Stereo_assign_list.Swap_percentage      23.5
    _Stereo_assign_list.Deassign_count       12
    _Stereo_assign_list.Deassign_percentage  14.8
    _Stereo_assign_list.Model_count          18
    _Stereo_assign_list.Total_e_low_states   14.555
    _Stereo_assign_list.Total_e_high_states  113.147
    _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 TYR QB 77 no    5.6  95.7  0.001  0.001 0.000  1  0 no  0.034  0  0 
       1  2 HIS QB 72 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.039  0  0 
       1  5 PRO QD 71 no   61.1  65.8  0.252  0.383 0.131  2  0 yes 1.386  1  1 
       1  6 SER QB 76 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000  0  0 
       1  7 LEU QB 70 yes 100.0 100.0  0.602  0.602 0.000  2  0 no  0.000  0  0 
       1  7 LEU QD 17 no   88.9  99.1  4.032  4.070 0.038 10  5 no  0.609  0  2 
       1  8 VAL QG 74 no   55.6  74.9  0.127  0.170 0.043  2  1 no  0.485  0  0 
       1 10 PHE QB 61 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 11 LEU QB 21 no   94.4  76.9  0.396  0.516 0.119  9  2 yes 1.448  1  1 
       1 11 LEU QD  9 no   72.2  51.9  1.450  2.795 1.346 13  4 yes 2.186  6  9 
       1 13 GLY QA 60 no  100.0 100.0  0.006  0.006 0.000  4  0 no  0.000  0  0 
       1 14 LEU QB  8 no  100.0  99.2  0.871  0.878 0.007 13  1 no  0.148  0  0 
       1 14 LEU QD 14 yes  94.4  99.7  3.150  3.159 0.010 10  0 no  0.417  0  0 
       1 15 GLY QA 59 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 17 PRO QB 81 no    5.6 100.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1 17 PRO QD 42 no  100.0 100.0  1.444  1.445 0.000  6  0 no  0.039  0  0 
       1 17 PRO QG 80 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000  0  0 
       1 18 ASN QD 69 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 19 CYS QB 68 no   88.9  67.6  0.054  0.080 0.026  2  0 no  0.485  0  0 
       1 21 GLU QB 47 no   61.1  13.5  0.029  0.217 0.188  6  2 no  0.591  0  7 
       1 21 GLU QG 46 no    5.6  83.8  0.005  0.006 0.001  6  2 no  0.130  0  0 
       1 22 TYR QB 41 no  100.0 100.0  0.094  0.094 0.000  6  0 no  0.320  0  0 
       1 23 PHE QB 35 yes 100.0 100.0  1.349  1.349 0.000  7  0 no  0.000  0  0 
       1 25 SER QB 79 no   88.9  96.8  0.012  0.012 0.000  1  1 no  0.463  0  0 
       1 26 GLN QE  6 yes 100.0  97.2  0.720  0.741 0.021 15  6 no  0.463  0  0 
       1 26 GLN QG 10 no  100.0  99.5  1.470  1.478 0.008 12  4 no  0.294  0  0 
       1 27 GLY QA 45 no  100.0 100.0  0.016  0.016 0.000  6  1 no  0.209  0  0 
       1 28 LEU QB 44 no   94.4  78.7  0.067  0.086 0.018  6  1 no  0.759  0  1 
       1 28 LEU QD 11 yes 100.0  99.2  8.343  8.408 0.065 12  5 no  0.485  0  0 
       1 29 GLN QE 51 no  100.0 100.0  0.070  0.070 0.000  6  4 no  0.496  0  0 
       1 29 GLN QG 28 no   55.6   0.1  0.000  0.083 0.083  9  4 no  0.497  0  0 
       1 30 SER QB 34 no   94.4  88.4  0.300  0.339 0.039  7  0 no  0.618  0  1 
       1 32 TYR QB 40 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.008  0  0 
       1 33 HIS QB 73 no   27.8 100.0  0.006  0.006 0.000  2  1 no  0.000  0  0 
       1 34 LEU QB 24 no   55.6  11.5  0.002  0.014 0.012  9  3 no  0.225  0  0 
       1 34 LEU QD  1 no  100.0  87.9  4.377  4.981 0.604 34 10 no  0.609  0  2 
       1 35 GLN QB 37 yes 100.0  82.4  5.940  7.206 1.266  7  4 no  0.077  0  0 
       1 35 GLN QE 12 yes  88.9  75.8  0.296  0.390 0.094 12  6 no  0.885  0  2 
       1 36 ASN QB 16 no   61.1  36.8  2.285  6.209 3.923 10  5 yes 1.541 11 14 
       1 36 ASN QD 15 yes 100.0  58.0  0.321  0.553 0.232 10  5 yes 0.614  0 11 
       1 37 LEU QB  5 no  100.0  66.9  1.628  2.434 0.806 16  5 no  0.121  0  0 
       1 37 LEU QD 53 no   72.2  84.7  3.964  4.680 0.716  5  0 yes 2.360 25 26 
       1 39 ILE QG 20 yes 100.0  99.8  0.318  0.319 0.001  9  2 no  0.014  0  0 
       1 40 GLU QB 58 no   27.8  30.4  0.026  0.084 0.058  4  0 no  0.289  0  0 
       1 40 GLU QG 19 no   66.7  85.8  0.044  0.051 0.007  9  1 no  0.460  0  0 
       1 41 ASP QB 18 no  100.0 100.0  1.719  1.719 0.000  9  0 no  0.013  0  0 
       1 42 LEU QB 78 no   66.7 100.0  0.044  0.044 0.000  1  1 no  0.014  0  0 
       1 42 LEU QD  2 yes 100.0 100.0  9.090  9.091 0.001 21  2 yes 1.076  1  1 
       1 43 GLY QA 33 yes 100.0 100.0  0.760  0.760 0.000  7  0 no  0.000  0  0 
       1 45 LEU QB 23 no  100.0  98.5  2.292  2.326 0.035  9  3 no  0.426  0  0 
       1 45 LEU QD  4 yes  94.4  89.5  8.667  9.682 1.015 19  6 yes 2.047  3  9 
       1 46 LYS QB 62 no   27.8 100.0  0.000  0.000 0.000  4  1 no  0.000  0  0 
       1 46 LYS QD 63 no   61.1  24.5  0.001  0.003 0.002  3  0 no  0.105  0  0 
       1 46 LYS QG 66 no   50.0  13.2  0.004  0.029 0.025  3  3 no  0.426  0  0 
       1 48 PRO QB 50 no   22.2  98.3  0.012  0.012 0.000  6  4 no  0.060  0  0 
       1 48 PRO QD 75 no   50.0 100.0  0.193  0.193 0.000  1  0 no  0.004  0  0 
       1 48 PRO QG 57 no   38.9  99.4  0.016  0.016 0.000  4  0 no  0.028  0  0 
       1 49 GLU QB 64 no  100.0   0.0  0.000  0.000 0.000  3  1 no  0.000  0  0 
       1 50 GLN QB 55 no  100.0 100.0  0.003  0.003 0.000  5  3 no  0.157  0  0 
       1 50 GLN QE 32 yes 100.0  88.7  0.392  0.443 0.050  8  8 no  0.425  0  0 
       1 50 GLN QG 38 no   72.2  81.0  0.215  0.265 0.051  7  5 no  0.425  0  0 
       1 51 TYR QB 48 yes 100.0  99.8  0.102  0.102 0.000  6  3 no  0.047  0  0 
       1 52 ARG QB 22 no  100.0  99.9  1.536  1.537 0.001  9  3 no  0.049  0  0 
       1 56 TRP QB 29 yes 100.0 100.0  1.331  1.331 0.000  8  4 no  0.021  0  0 
       1 57 ARG QD 65 no  100.0   0.0  0.000  0.000 0.000  3  3 no  0.000  0  0 
       1 57 ARG QG 27 no   77.8  42.6  0.061  0.143 0.082  9  4 no  0.570  0  1 
       1 58 GLY QA 56 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 59 LEU QB 54 yes  94.4  68.8  0.451  0.656 0.205  5  3 no  0.370  0  0 
       1 59 LEU QD 13 yes 100.0 100.0 11.295 11.295 0.000 11  3 no  0.041  0  0 
       1 60 GLN QB 49 no   50.0  24.9  0.040  0.161 0.121  6  4 no  0.390  0  0 
       1 60 GLN QE  7 no  100.0  99.1  3.781  3.815 0.034 14  6 no  0.282  0  0 
       1 60 GLN QG 31 no   50.0  75.6  0.519  0.686 0.168  8  6 yes 1.305  7  9 
       1 62 LEU QB 26 yes  94.4  94.4  1.727  1.830 0.103  9  4 no  0.995  0  2 
       1 62 LEU QD  3 yes  83.3  96.5  7.986  8.275 0.289 20  4 yes 1.812  2  6 
       1 63 LYS QB 25 no   22.2   6.6  0.002  0.029 0.027  9  4 no  0.390  0  0 
       1 63 LYS QG 30 no   16.7  76.7  0.000  0.000 0.000  8  6 no  0.032  0  0 
       1 64 GLN QB 39 no   77.8  81.0  0.099  0.122 0.023  6  0 no  0.294  0  0 
       1 64 GLN QE 67 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 66 HIS QB 52 no   94.4  95.4  0.010  0.010 0.000  5  0 no  0.263  0  0 
       1 67 ASP QB 36 no   77.8  46.2  0.986  2.137 1.151  7  1 yes 2.607  6  6 
       1 68 TYR QB 43 no   55.6  47.6  1.188  2.497 1.309  6  1 yes 1.394  2  7 
    stop_

save_



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