NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
445134 2kj5 16312 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kj5


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        179
    _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   0.440
    _Stereo_assign_list.Total_e_high_states  12.928
    _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   3 GLU QB 179 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1   3 GLU QG 178 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1   4 LYS QB 106 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.000 0 0 
       1   4 LYS QD  94 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.043 0 0 
       1   4 LYS QE 105 no 100.0   0.0 0.000 0.001 0.001  6  4 no 0.079 0 0 
       1   4 LYS QG 149 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1   5 ASN QB 148 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1   5 ASN QD 177 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1   7 TYR QB  93 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.019 0 0 
       1   9 VAL QG   5 no  95.0 100.0 1.861 1.862 0.001 24  6 no 0.078 0 0 
       1  11 GLN QB  38 no 100.0   0.0 0.000 0.000 0.000 10  4 no 0.062 0 0 
       1  11 GLN QE 104 no 100.0   0.0 0.000 0.005 0.005  6  4 no 0.316 0 0 
       1  11 GLN QG 147 no   0.0   0.0 0.000 0.000 0.000  4  0 no 0.037 0 0 
       1  12 LEU QB  29 no   5.0 100.0 0.000 0.000 0.000 10  2 no 0.000 0 0 
       1  12 LEU QD   1 no  20.0  99.9 0.065 0.065 0.000 30  7 no 0.033 0 0 
       1  14 ASP QB 146 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  15 GLU QB  73 no  10.0  99.7 0.035 0.035 0.000  7  0 no 0.045 0 0 
       1  15 GLU QG  19 no 100.0   0.0 0.000 0.000 0.000 14  8 no 0.024 0 0 
       1  16 TYR QB  28 no  10.0  99.5 0.011 0.011 0.000 10  2 no 0.033 0 0 
       1  17 PHE QB  72 no  35.0  98.1 0.023 0.023 0.000  7  0 no 0.069 0 0 
       1  18 GLU QB  71 no 100.0   0.0 0.000 0.000 0.000  8  4 no 0.028 0 0 
       1  18 GLU QG  48 no 100.0   0.0 0.000 0.001 0.001  8  0 no 0.057 0 0 
       1  19 ARG QB 176 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  19 ARG QD  18 no 100.0   0.0 0.000 0.007 0.007 14  8 no 0.229 0 0 
       1  19 ARG QG  70 no 100.0   0.0 0.000 0.000 0.000  8  4 no 0.027 0 0 
       1  20 MET QB  92 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1  20 MET QG  37 no 100.0   0.0 0.000 0.001 0.001 10  4 no 0.115 0 0 
       1  21 ILE QG  97 no 100.0   0.0 0.000 0.000 0.000  6  2 no 0.000 0 0 
       1  23 GLY QA 175 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  24 ARG QB 145 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  24 ARG QD  91 no 100.0   0.0 0.000 0.004 0.004  6  0 no 0.182 0 0 
       1  24 ARG QG 144 no 100.0   0.0 0.000 0.005 0.005  4  0 no 0.165 0 0 
       1  25 TRP QB  23 no 100.0   0.0 0.000 0.012 0.012 12  2 no 0.200 0 0 
       1  26 LYS QB 103 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.006 0 0 
       1  26 LYS QD 143 no 100.0   0.0 0.000 0.003 0.003  4  0 no 0.176 0 0 
       1  26 LYS QE 102 no   0.0   0.0 0.000 0.003 0.003  6  4 no 0.211 0 0 
       1  26 LYS QG 174 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  27 HIS QB  24 no 100.0   0.0 0.000 0.001 0.001 12  4 no 0.106 0 0 
       1  28 PRO QB  90 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1  28 PRO QD 142 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  28 PRO QG 141 no 100.0   0.0 0.000 0.007 0.007  4  0 no 0.177 0 0 
       1  29 ASN QB 173 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  29 ASN QD 140 no 100.0   0.0 0.000 0.007 0.007  4  0 no 0.232 0 0 
       1  30 ILE QG  69 no 100.0   0.0 0.000 0.001 0.001  8  4 no 0.106 0 0 
       1  31 VAL QG   3 no  90.0  99.9 1.420 1.422 0.002 27  6 no 0.105 0 0 
       1  32 ARG QB 172 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  32 ARG QD  16 no 100.0   0.0 0.000 0.007 0.007 14  4 no 0.209 0 0 
       1  32 ARG QG 139 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  33 SER QB 138 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  34 ARG QB 137 no 100.0   0.0 0.000 0.001 0.001  4  0 no 0.106 0 0 
       1  34 ARG QD  89 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.056 0 0 
       1  34 ARG QG 136 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  35 ILE QG  40 no 100.0   0.0 0.000 0.000 0.000 10  6 no 0.000 0 0 
       1  36 GLU QB 135 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.043 0 0 
       1  36 GLU QG  15 no 100.0   0.0 0.000 0.005 0.005 14  4 no 0.208 0 0 
       1  37 LYS QB 101 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.000 0 0 
       1  37 LYS QD  88 no 100.0   0.0 0.000 0.020 0.020  6  0 no 0.375 0 0 
       1  37 LYS QE  68 no   0.0   0.0 0.000 0.013 0.013  8  4 no 0.402 0 0 
       1  37 LYS QG 134 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  38 ASP QB  36 no 100.0   0.0 0.000 0.003 0.003 10  4 no 0.150 0 0 
       1  39 ILE QG  35 no 100.0   0.0 0.000 0.000 0.000 10  4 no 0.000 0 0 
       1  40 LYS QB  41 no 100.0   0.0 0.000 0.002 0.002 10  8 no 0.143 0 0 
       1  40 LYS QD  87 no 100.0   0.0 0.000 0.005 0.005  6  0 no 0.313 0 0 
       1  40 LYS QE  67 no 100.0   0.0 0.000 0.005 0.005  8  4 no 0.230 0 0 
       1  40 LYS QG 100 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.000 0 0 
       1  41 PRO QD 171 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  41 PRO QG 170 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  43 ILE QG  86 no 100.0   0.0 0.000 0.006 0.006  6  0 no 0.115 0 0 
       1  44 GLY QA  20 no 100.0   0.0 0.000 0.000 0.000 14 10 no 0.045 0 0 
       1  45 SER QB 169 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  46 LEU QB  54 no  55.0  99.9 0.215 0.215 0.000  8  3 no 0.067 0 0 
       1  46 LEU QD   6 no  90.0 100.0 2.158 2.158 0.001 23  5 no 0.071 0 0 
       1  47 LYS QB  17 no 100.0   0.0 0.000 0.000 0.000 14  8 no 0.000 0 0 
       1  47 LYS QD  26 no 100.0   0.0 0.000 0.007 0.007 10  0 no 0.212 0 0 
       1  47 LYS QE  34 no   0.0   0.0 0.000 0.007 0.007 10  4 no 0.170 0 0 
       1  47 LYS QG 133 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  48 VAL QG   8 no  85.0 100.0 0.570 0.570 0.000 22  6 no 0.027 0 0 
       1  49 GLU QB  96 no 100.0   0.0 0.000 0.000 0.000  6  2 no 0.000 0 0 
       1  49 GLU QG  53 no 100.0   0.0 0.000 0.000 0.000  8  2 no 0.068 0 0 
       1  50 ASP QB  39 no 100.0   0.0 0.000 0.002 0.002 10  6 no 0.146 0 0 
       1  51 VAL QG   7 no 100.0 100.0 0.755 0.755 0.000 23  6 no 0.010 0 0 
       1  52 LYS QB  13 no 100.0   0.0 0.000 0.002 0.002 16 14 no 0.083 0 0 
       1  52 LYS QD  66 no 100.0   0.0 0.000 0.000 0.000  8  4 no 0.035 0 0 
       1  52 LYS QE  65 no 100.0   0.0 0.000 0.001 0.001  8  4 no 0.095 0 0 
       1  52 LYS QG  64 no 100.0   0.0 0.000 0.003 0.003  8  4 no 0.118 0 0 
       1  53 PRO QB 152 no  15.0  52.1 0.000 0.000 0.000  3  0 no 0.037 0 0 
       1  53 PRO QD  11 no 100.0   0.0 0.000 0.000 0.000 18 14 no 0.036 0 0 
       1  53 PRO QG  85 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1  54 ARG QB 132 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  54 ARG QD  84 no 100.0   0.0 0.000 0.002 0.002  6  0 no 0.100 0 0 
       1  54 ARG QG  63 no 100.0   0.0 0.000 0.000 0.000  8  4 no 0.071 0 0 
       1  55 HIS QB  22 no  30.0 100.0 0.077 0.077 0.000 13  5 no 0.017 0 0 
       1  56 ILE QG  27 no 100.0   0.0 0.000 0.000 0.000 10  2 no 0.033 0 0 
       1  57 ASP QB  83 no 100.0   0.0 0.000 0.002 0.002  6  0 no 0.111 0 0 
       1  58 ASP QB 131 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  59 VAL QG  14 no  15.0 100.0 0.030 0.030 0.000 15  1 no 0.000 0 0 
       1  60 LEU QB 130 no  70.0  91.6 0.008 0.009 0.001  4  0 no 0.086 0 0 
       1  60 LEU QD   9 no 100.0 100.0 0.653 0.653 0.000 21  1 no 0.000 0 0 
       1  61 LYS QB  62 no 100.0   0.0 0.000 0.003 0.003  8  4 no 0.122 0 0 
       1  61 LYS QD  82 no 100.0   0.0 0.000 0.022 0.022  6  0 no 0.291 0 0 
       1  61 LYS QE  61 no 100.0   0.0 0.000 0.004 0.004  8  4 no 0.255 0 0 
       1  61 LYS QG 129 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  63 VAL QG   2 no  90.0  99.9 1.767 1.769 0.002 29  7 no 0.150 0 0 
       1  64 MET QB 128 no 100.0   0.0 0.000 0.001 0.001  4  0 no 0.101 0 0 
       1  64 MET QG  47 no 100.0   0.0 0.000 0.000 0.000  8  0 no 0.024 0 0 
       1  65 LYS QB  33 no 100.0   0.0 0.000 0.014 0.014 10  4 no 0.208 0 0 
       1  65 LYS QD  81 no 100.0   0.0 0.000 0.020 0.020  6  0 no 0.295 0 0 
       1  65 LYS QE  32 no 100.0   0.0 0.000 0.008 0.008 10  4 no 0.357 0 0 
       1  65 LYS QG 127 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  66 ARG QB 126 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  66 ARG QD  46 no 100.0   0.0 0.000 0.001 0.001  8  0 no 0.112 0 0 
       1  66 ARG QG  52 no 100.0   0.0 0.000 0.000 0.000  8  2 no 0.007 0 0 
       1  67 GLY QA 168 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  69 PRO QB 151 no  75.0  94.9 0.116 0.123 0.006  3  0 no 0.194 0 0 
       1  69 PRO QD 167 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  69 PRO QG  80 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1  70 SER QB 166 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  71 ILE QG 125 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  73 ASN QB 165 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  73 ASN QD  45 no 100.0   0.0 0.000 0.011 0.011  8  0 no 0.191 0 0 
       1  74 ASP QB 124 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.026 0 0 
       1  76 LEU QB 123 no  20.0  85.8 0.004 0.005 0.001  4  0 no 0.116 0 0 
       1  76 LEU QD   4 no  65.0  99.9 0.354 0.355 0.000 24  2 no 0.089 0 0 
       1  77 ARG QB 164 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  77 ARG QD  79 no   0.0   0.0 0.000 0.004 0.004  6  0 no 0.257 0 0 
       1  77 ARG QG 122 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  78 TRP QB 163 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  79 LEU QB 121 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  79 LEU QD  10 no   5.0  99.9 0.038 0.038 0.000 19  0 no 0.032 0 0 
       1  80 LYS QB  60 no 100.0   0.0 0.000 0.000 0.000  8  4 no 0.000 0 0 
       1  80 LYS QD  78 no 100.0   0.0 0.000 0.040 0.040  6  0 no 0.304 0 0 
       1  80 LYS QE  59 no   0.0   0.0 0.000 0.010 0.010  8  4 no 0.249 0 0 
       1  80 LYS QG 120 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  81 ARG QB  58 no 100.0   0.0 0.000 0.001 0.001  8  4 no 0.115 0 0 
       1  81 ARG QD  25 no 100.0   0.0 0.000 0.004 0.004 10  0 no 0.169 0 0 
       1  81 ARG QG 119 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  82 MET QB  51 no 100.0   0.0 0.000 0.000 0.000  8  2 no 0.000 0 0 
       1  82 MET QG  50 no 100.0   0.0 0.000 0.000 0.000  8  2 no 0.000 0 0 
       1  83 PHE QB  21 no  35.0 100.0 0.110 0.110 0.000 13  2 no 0.000 0 0 
       1  84 ASN QB  77 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1  84 ASN QD 118 no 100.0   0.0 0.000 0.004 0.004  4  0 no 0.179 0 0 
       1  85 TYR QB 107 no   5.0  55.8 0.001 0.002 0.001  5  0 no 0.104 0 0 
       1  87 ILE QG  44 no 100.0   0.0 0.000 0.000 0.000  8  0 no 0.036 0 0 
       1  88 LYS QB  57 no 100.0   0.0 0.000 0.000 0.000  8  4 no 0.000 0 0 
       1  88 LYS QD  43 no 100.0   0.0 0.000 0.009 0.009  8  0 no 0.245 0 0 
       1  88 LYS QE  56 no 100.0   0.0 0.000 0.008 0.008  8  4 no 0.203 0 0 
       1  88 LYS QG 117 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  89 ARG QB  31 no 100.0   0.0 0.000 0.000 0.000 10  4 no 0.045 0 0 
       1  89 ARG QD 116 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  89 ARG QG  76 no 100.0   0.0 0.000 0.003 0.003  6  0 no 0.134 0 0 
       1  90 HIS QB 162 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  91 ILE QG  30 no 100.0   0.0 0.000 0.000 0.000 10  4 no 0.000 0 0 
       1  92 ILE QG 115 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  93 GLU QB 114 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  93 GLU QG 113 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  94 TYR QB 161 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  95 ASN QB 112 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  95 ASN QD  42 no 100.0   0.0 0.000 0.078 0.078  8  0 no 0.769 0 1 
       1  96 PRO QB  12 no 100.0  99.9 2.214 2.216 0.002 17  9 no 0.083 0 0 
       1  96 PRO QD  95 no 100.0   0.0 0.000 0.000 0.000  6  2 no 0.000 0 0 
       1  96 PRO QG 160 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 100 PHE QB  49 no 100.0   0.0 0.000 0.000 0.000  8  2 no 0.089 0 0 
       1 101 ASP QB 150 no 100.0   0.0 0.000 0.000 0.000  4  4 no 0.000 0 0 
       1 102 PRO QD  99 no 100.0   0.0 0.000 0.001 0.001  6  4 no 0.108 0 0 
       1 102 PRO QG 111 no 100.0   0.0 0.000 0.003 0.003  4  0 no 0.227 0 0 
       1 104 ASP QB 159 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 108 LYS QB  98 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.000 0 0 
       1 108 LYS QD  75 no   0.0   0.0 0.000 0.009 0.009  6  0 no 0.230 0 0 
       1 108 LYS QE  55 no   0.0   0.0 0.000 0.010 0.010  8  4 no 0.186 0 0 
       1 108 LYS QG 110 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 109 LEU QB 158 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 109 LEU QD  74 no  10.0  97.9 0.004 0.004 0.000  6  0 no 0.040 0 0 
       1 110 GLU QB 109 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 110 GLU QG 108 no 100.0   0.0 0.000 0.001 0.001  4  0 no 0.101 0 0 
       1 111 HIS QB 157 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 112 HIS QB 156 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 113 HIS QB 155 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 114 HIS QB 154 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 115 HIS QB 153 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
    stop_

save_



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