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
543729 2lrh 18372 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2lrh


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        230
    _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   0.206
    _Stereo_assign_list.Total_e_high_states  203.542
    _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   2 LYS QB  46 no 100.0   0.0  0.000  0.000 0.000 12 10 no 0.000 0 0 
       1   2 LYS QD  35 no 100.0   0.0  0.000  0.000 0.000 14  6 no 0.051 0 0 
       1   2 LYS QE  34 no 100.0   0.0  0.000  0.002 0.002 14  6 no 0.192 0 0 
       1   2 LYS QG  58 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.043 0 0 
       1   3 GLU QB  54 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1   4 LEU QB 197 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1   4 LEU QD  10 no 100.0  99.8 12.409 12.430 0.022 39  8 no 0.227 0 0 
       1   5 ILE QG  89 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.041 0 0 
       1   6 LEU QB 145 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1   6 LEU QD  15 no 100.0 100.0 12.407 12.408 0.001 35  5 no 0.115 0 0 
       1   7 ILE QG 229 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1   8 ASN QB  57 no 100.0   0.0  0.000  0.001 0.001 10  2 no 0.081 0 0 
       1   8 ASN QD  56 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.031 0 0 
       1  10 ASN QB 196 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  10 ASN QD 228 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.003 0 0 
       1  11 ASN QB  25 no 100.0   0.0  0.000  0.000 0.000 16  6 no 0.000 0 0 
       1  11 ASN QD  69 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  12 ASP QB  88 no 100.0   0.0  0.000  0.019 0.019  8  0 no 0.317 0 0 
       1  13 GLU QB 104 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  13 GLU QG 138 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  14 LEU QB  27 no 100.0   0.0  0.000  0.000 0.000 16  8 no 0.090 0 0 
       1  14 LEU QD  12 no 100.0 100.0 10.929 10.931 0.003 37 10 no 0.107 0 0 
       1  15 ILE QG  53 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  16 LYS QD 227 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  16 LYS QE 195 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  16 LYS QG 137 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  17 LYS QB  76 no 100.0   0.0  0.000  0.000 0.000 10  8 no 0.000 0 0 
       1  17 LYS QD 103 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  17 LYS QE  45 no 100.0   0.0  0.000  0.000 0.000 12  8 no 0.000 0 0 
       1  17 LYS QG  72 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.000 0 0 
       1  18 ILE QG 136 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  19 LYS QB 199 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  19 LYS QD 135 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  19 LYS QE  43 no 100.0   0.0  0.000  0.002 0.002 12  4 no 0.092 0 0 
       1  19 LYS QG  55 no 100.0   0.0  0.000  0.003 0.003 10  2 no 0.142 0 0 
       1  20 LYS QD 226 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  20 LYS QE 194 no 100.0   0.0  0.000  0.003 0.003  4  0 no 0.169 0 0 
       1  20 LYS QG  87 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  21 GLU QB 134 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  21 GLU QG 193 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  22 VAL QG  13 no 100.0  99.9  2.044  2.045 0.001 36  9 no 0.071 0 0 
       1  23 GLU QB 192 no 100.0   0.0  0.000  0.002 0.002  4  0 no 0.101 0 0 
       1  23 GLU QG  93 no 100.0   0.0  0.000  0.001 0.001  8  2 no 0.102 0 0 
       1  24 ASN QB 191 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  24 ASN QD 225 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  25 GLN QB  68 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  25 GLN QE  75 no 100.0   0.0  0.000  0.000 0.000 10  8 no 0.000 0 0 
       1  25 GLN QG  26 no 100.0   0.0  0.000  0.000 0.000 16  8 no 0.000 0 0 
       1  26 GLY QA 224 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  27 TYR QB 157 no 100.0   0.0  0.000  0.000 0.000  6  6 no 0.053 0 0 
       1  28 GLN QB  67 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.050 0 0 
       1  28 GLN QE 102 no 100.0   0.0  0.000  0.004 0.004  8  4 no 0.181 0 0 
       1  28 GLN QG 223 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  29 VAL QG  18 no 100.0 100.0 12.077 12.081 0.004 33  6 no 0.142 0 0 
       1  30 ARG QB 222 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  30 ARG QD  52 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  30 ARG QG  86 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  31 ASP QB 133 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  32 VAL QG   6 no 100.0  99.9  6.860  6.868 0.007 50 12 no 0.160 0 0 
       1  33 ASN QB  44 no 100.0   0.0  0.000  0.000 0.000 12  8 no 0.061 0 0 
       1  33 ASN QD  66 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.021 0 0 
       1  34 ASP QB 198 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  35 SER QB 156 no 100.0   0.0  0.000  0.003 0.003  6  4 no 0.245 0 0 
       1  36 ASP QB 190 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  37 GLU QB  33 no 100.0   0.0  0.000  0.001 0.001 14  6 no 0.111 0 0 
       1  37 GLU QG  30 no 100.0   0.0  0.000  0.001 0.001 14  2 no 0.117 0 0 
       1  38 LEU QB  74 no 100.0   0.0  0.000  0.002 0.002 10  8 no 0.129 0 0 
       1  38 LEU QD   4 no 100.0  99.9 11.735 11.745 0.011 52 13 no 0.245 0 0 
       1  39 LYS QB 189 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.098 0 0 
       1  39 LYS QD 221 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  39 LYS QE 188 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  39 LYS QG  85 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  40 LYS QD 155 no 100.0   0.0  0.000  0.001 0.001  6  4 no 0.111 0 0 
       1  40 LYS QG 132 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  41 GLU QG 144 no 100.0   0.0  0.000  0.001 0.001  6  2 no 0.111 0 0 
       1  42 MET QB 131 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  42 MET QG  32 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.000 0 0 
       1  43 LYS QE 187 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.044 0 0 
       1  43 LYS QG 186 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  44 LYS QD 185 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.003 0 0 
       1  44 LYS QE 184 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  44 LYS QG 130 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  45 LEU QB 154 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  45 LEU QD  21 no 100.0  99.8  2.576  2.581 0.004 30  8 no 0.232 0 0 
       1  47 GLU QB 183 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  47 GLU QG 129 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.030 0 0 
       1  48 GLU QB 220 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  48 GLU QG 182 no 100.0   0.0  0.000  0.005 0.005  4  0 no 0.318 0 0 
       1  49 LYS QB 153 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  49 LYS QE 152 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  49 LYS QG 219 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  50 ASN QB 181 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  50 ASN QD 218 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  51 PHE QB 180 no 100.0   0.0  0.000  0.006 0.006  4  0 no 0.173 0 0 
       1  52 GLU QB 217 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.042 0 0 
       1  52 GLU QG 151 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.057 0 0 
       1  53 LYS QB 101 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  53 LYS QD 179 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  53 LYS QE  73 no 100.0   0.0  0.000  0.000 0.000 10  8 no 0.000 0 0 
       1  53 LYS QG  42 no 100.0   0.0  0.000  0.002 0.002 12  4 no 0.143 0 0 
       1  54 ILE QG 100 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.050 0 0 
       1  55 LEU QB 128 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  55 LEU QD  19 no 100.0 100.0 15.795 15.797 0.002 32  5 no 0.103 0 0 
       1  56 ILE QG 127 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  57 ILE QG 126 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  58 SER QB  37 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.006 0 0 
       1  59 ASN QB 125 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  59 ASN QD  65 no 100.0   0.0  0.000  0.002 0.002 10  4 no 0.153 0 0 
       1  60 ASP QB  29 no 100.0   0.0  0.000  0.000 0.000 14  2 no 0.036 0 0 
       1  61 LYS QB  64 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  61 LYS QD 216 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  61 LYS QE 105 no 100.0   0.0  0.000  0.003 0.003  8  6 no 0.145 0 0 
       1  61 LYS QG 124 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  62 GLN QE 215 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  62 GLN QG 123 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  63 LEU QB  63 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  63 LEU QD   2 no 100.0 100.0 17.958 17.962 0.003 58 17 no 0.129 0 0 
       1  64 LEU QB  71 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.000 0 0 
       1  64 LEU QD  11 no 100.0 100.0 14.113 14.118 0.005 39  9 no 0.104 0 0 
       1  65 LYS QB 178 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  65 LYS QD 177 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.027 0 0 
       1  65 LYS QE 214 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  65 LYS QG  84 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.031 0 0 
       1  66 GLU QB 213 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  66 GLU QG 122 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  67 MET QB  83 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.009 0 0 
       1  67 MET QG  24 no 100.0   0.0  0.000  0.003 0.003 18  6 no 0.166 0 0 
       1  68 LEU QB  70 no 100.0   0.0  0.000  0.000 0.000 10  6 no 0.000 0 0 
       1  68 LEU QD   1 no 100.0  99.9  5.144  5.148 0.005 66 19 no 0.140 0 0 
       1  69 GLU QB 176 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  69 GLU QG 175 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  70 LEU QB  99 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  70 LEU QD  22 no 100.0 100.0  4.018  4.019 0.000 24  6 no 0.058 0 0 
       1  71 ILE QG 121 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  72 SER QB  28 no 100.0   0.0  0.000  0.000 0.000 14  0 no 0.000 0 0 
       1  73 LYS QB 174 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  73 LYS QD 143 no 100.0   0.0  0.000  0.002 0.002  6  2 no 0.180 0 0 
       1  73 LYS QE 212 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  73 LYS QG 211 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  74 LEU QB  62 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1  74 LEU QD  17 no 100.0  99.9 11.216 11.223 0.008 34  6 no 0.199 0 0 
       1  75 GLY QA 210 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  76 TYR QB  31 no 100.0   0.0  0.000  0.000 0.000 14  4 no 0.030 0 0 
       1  77 LYS QB 173 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  77 LYS QD 209 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  77 LYS QE 208 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.128 0 0 
       1  77 LYS QG 120 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  78 VAL QG   9 no 100.0 100.0  7.728  7.728 0.000 40  4 no 0.000 0 0 
       1  79 PHE QB 207 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  80 LEU QB  23 no 100.0   0.0  0.000  0.000 0.000 20  8 no 0.000 0 0 
       1  80 LEU QD   7 no 100.0 100.0 14.368 14.369 0.000 47  9 no 0.073 0 0 
       1  81 LEU QB  41 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1  81 LEU QD  14 no 100.0 100.0  9.473  9.475 0.001 35  4 no 0.099 0 0 
       1  82 LEU QD   3 no 100.0  99.9  3.557  3.562 0.005 54 12 no 0.207 0 0 
       1  83 GLN QB  61 no 100.0   0.0  0.000  0.004 0.004 10  4 no 0.258 0 0 
       1  83 GLN QE  92 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  83 GLN QG  51 no 100.0   0.0  0.000  0.001 0.001 10  0 no 0.086 0 0 
       1  84 ASP QB 119 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.039 0 0 
       1  85 GLN QB 172 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  86 ASP QB  60 no 100.0   0.0  0.000  0.001 0.001 10  4 no 0.112 0 0 
       1  87 GLU QB 171 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  87 GLU QG 170 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  88 ASN QB 118 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  89 GLU QG  98 no 100.0   0.0  0.000  0.001 0.001  8  4 no 0.112 0 0 
       1  90 LEU QB 169 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  90 LEU QD 117 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.081 0 0 
       1  91 GLU QB 168 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  91 GLU QG 167 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  92 GLU QB 166 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  92 GLU QG 206 no   0.0   0.0  0.000  0.005 0.005  2  0 no 0.226 0 0 
       1  93 PHE QB  59 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.072 0 0 
       1  94 LYS QB  91 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.022 0 0 
       1  94 LYS QD 142 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  94 LYS QE 230 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.029 0 0 
       1  94 LYS QG  36 no 100.0   0.0  0.000  0.000 0.000 14  8 no 0.084 0 0 
       1  95 ARG QB 150 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  95 ARG QD  97 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  95 ARG QG 116 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  96 LYS QB  82 no 100.0   0.0  0.000  0.001 0.001  8  0 no 0.077 0 0 
       1  96 LYS QD  81 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.080 0 0 
       1  96 LYS QG  80 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  97 ILE QG  50 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  98 GLU QB 115 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.018 0 0 
       1  98 GLU QG  40 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1 100 GLN QB  39 no 100.0   0.0  0.000  0.000 0.000 12  4 no 0.000 0 0 
       1 100 GLN QE  96 no 100.0   0.0  0.000  0.002 0.002  8  4 no 0.198 0 0 
       1 100 GLN QG  49 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1 102 TYR QB 141 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.024 0 0 
       1 103 GLU QB  79 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 103 GLU QG 165 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 104 VAL QG   8 no 100.0 100.0  6.520  6.521 0.002 46  6 no 0.146 0 0 
       1 105 ARG QB  78 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 105 ARG QD 114 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.047 0 0 
       1 105 ARG QG 164 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 106 LYS QB 140 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1 106 LYS QD 205 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 106 LYS QE 113 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 106 LYS QG 163 no 100.0   0.0  0.000  0.006 0.006  4  0 no 0.260 0 0 
       1 107 VAL QG   5 no 100.0  99.8  9.525  9.541 0.015 50  6 no 0.258 0 0 
       1 109 ASP QB  90 no 100.0   0.0  0.000  0.001 0.001  8  2 no 0.140 0 0 
       1 110 ASP QB 139 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.039 0 0 
       1 111 GLU QB 162 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 111 GLU QG 204 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 112 GLU QG 112 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 114 LEU QB  95 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1 114 LEU QD  20 no 100.0 100.0  3.931  3.931 0.001 32  6 no 0.078 0 0 
       1 115 LYS QD 161 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 115 LYS QE 203 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 115 LYS QG 160 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 116 ILE QG 111 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 117 VAL QG  16 no 100.0 100.0  8.597  8.597 0.000 34  6 no 0.065 0 0 
       1 118 ARG QB  94 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1 118 ARG QD 149 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 118 ARG QG 159 no 100.0   0.0  0.000  0.001 0.001  4  0 no 0.105 0 0 
       1 119 GLU QB 110 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.081 0 0 
       1 119 GLU QG  77 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 120 PHE QB  48 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1 121 MET QB 202 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 121 MET QG  38 no 100.0   0.0  0.000  0.000 0.000 12  2 no 0.065 0 0 
       1 122 GLN QB 148 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 122 GLN QE 147 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 122 GLN QG 109 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 123 LYS QB 108 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.144 0 0 
       1 123 LYS QD 107 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 123 LYS QG 106 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 125 GLY QA 201 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 127 LEU QB 146 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 127 LEU QD  47 no  55.0  98.3  0.357  0.363 0.006 11  4 no 0.172 0 0 
       1 128 GLU QB 200 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 128 GLU QG 158 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
    stop_

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