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
496683 2l82 17390 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2l82


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        266
    _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   0.192
    _Stereo_assign_list.Total_e_high_states  477.020
    _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 SER QB 195 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1   3 GLN QB 159 no 100.0 100.0  0.539  0.539 0.000  7  0 no 0.000 0 0 
       1   3 GLN QE 235 no 100.0   0.0  0.000  0.002 0.002  4  2 no 0.082 0 0 
       1   3 GLN QG 266 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1   4 ILE QG 124 no 100.0   0.0  0.000  0.001 0.001 10  2 no 0.079 0 0 
       1   5 PHE QB 265 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1   6 VAL QG   4 no 100.0 100.0  8.734  8.736 0.001 55 15 no 0.079 0 0 
       1   7 VAL QG  24 no 100.0 100.0 15.641 15.641 0.000 28  7 no 0.006 0 0 
       1   8 PHE QB  45 no 100.0 100.0  0.492  0.492 0.000 22  8 no 0.000 0 0 
       1   9 SER QB  54 no 100.0 100.0  1.365  1.365 0.000 20 11 no 0.037 0 0 
       1  10 SER QB 264 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.056 0 0 
       1  11 ASP QB  88 no 100.0   0.0  0.000  0.000 0.000 14  6 no 0.000 0 0 
       1  12 PRO QB 161 no 100.0  99.9  0.372  0.372 0.001  7  3 no 0.059 0 0 
       1  12 PRO QD 103 no 100.0 100.0  1.517  1.518 0.000 12  2 no 0.031 0 0 
       1  12 PRO QG 187 no 100.0 100.0  1.116  1.116 0.000  6  0 no 0.000 0 0 
       1  13 GLU QB 160 no 100.0 100.0  0.468  0.468 0.000  7  1 no 0.000 0 0 
       1  13 GLU QG 226 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  14 ILE QG  40 no 100.0 100.0  1.028  1.028 0.000 23  8 no 0.038 0 0 
       1  15 LEU QB  33 no 100.0  99.9  0.814  0.814 0.001 25  8 no 0.059 0 0 
       1  15 LEU QD  10 no 100.0 100.0  8.661  8.662 0.001 41 12 no 0.071 0 0 
       1  16 LYS QB 157 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  16 LYS QD 225 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  16 LYS QE 156 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  16 LYS QG  97 no 100.0   0.0  0.000  0.002 0.002 12  0 no 0.093 0 0 
       1  17 GLU QB  44 no 100.0  99.8  0.218  0.219 0.000 22  5 no 0.069 0 0 
       1  17 GLU QG  62 no 100.0  99.8  0.585  0.586 0.001 19  5 no 0.076 0 0 
       1  18 ILE QG  38 no 100.0 100.0  3.168  3.168 0.000 23  5 no 0.029 0 0 
       1  19 VAL QG  25 no 100.0 100.0 19.787 19.787 0.000 28  8 no 0.044 0 0 
       1  20 ARG QB 144 no 100.0 100.0  0.394  0.394 0.000  8  1 no 0.041 0 0 
       1  20 ARG QD 263 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  20 ARG QG 111 no 100.0 100.0  0.422  0.422 0.000 11  2 no 0.025 0 0 
       1  21 GLU QB  85 no 100.0  99.9  0.462  0.463 0.000 14  2 no 0.044 0 0 
       1  21 GLU QG 102 no 100.0   0.0  0.000  0.000 0.000 12  2 no 0.008 0 0 
       1  22 ILE QG 104 no 100.0 100.0  0.174  0.174 0.000 12  3 no 0.000 0 0 
       1  23 LYS QB 133 no 100.0 100.0  1.886  1.886 0.000  9  1 no 0.000 0 0 
       1  23 LYS QD 262 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  23 LYS QG  61 no 100.0  99.9  2.113  2.115 0.002 19  5 no 0.093 0 0 
       1  24 ARG QB 234 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.037 0 0 
       1  24 ARG QD 192 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.026 0 0 
       1  24 ARG QG 123 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.029 0 0 
       1  25 GLN QB  49 no 100.0  99.2  0.029  0.029 0.000 21 10 no 0.038 0 0 
       1  25 GLN QE  22 no 100.0 100.0  4.064  4.065 0.002 32 20 no 0.097 0 0 
       1  25 GLN QG  23 no 100.0  99.8  0.386  0.387 0.001 29 14 no 0.048 0 0 
       1  26 GLY QA 134 no 100.0 100.0  0.528  0.528 0.000  9  7 no 0.020 0 0 
       1  27 VAL QG  28 no 100.0 100.0 14.106 14.106 0.000 27 11 no 0.044 0 0 
       1  28 ARG QB  64 no 100.0  99.9  0.744  0.745 0.001 19  8 no 0.051 0 0 
       1  28 ARG QD 122 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.027 0 0 
       1  28 ARG QG  81 no  90.0 100.0  0.200  0.200 0.000 15  7 no 0.001 0 0 
       1  29 VAL QG  84 no 100.0   0.0  0.000  0.000 0.000 14  2 no 0.026 0 0 
       1  30 VAL QG  32 no 100.0 100.0 16.765 16.765 0.000 25  8 no 0.030 0 0 
       1  31 LEU QB  43 no 100.0  99.7  0.598  0.600 0.002 23  9 no 0.092 0 0 
       1  31 LEU QD   3 no 100.0 100.0 19.545 19.545 0.000 60 24 no 0.025 0 0 
       1  32 LEU QB  36 no  50.0 100.0  0.026  0.026 0.000 24 13 no 0.000 0 0 
       1  32 LEU QD  14 no 100.0 100.0 14.009 14.009 0.000 40 14 no 0.044 0 0 
       1  33 TYR QB  26 no 100.0 100.0  0.836  0.836 0.000 28 12 no 0.000 0 0 
       1  34 SER QB  60 no 100.0 100.0  0.629  0.629 0.000 19  5 no 0.035 0 0 
       1  35 ASP QB 191 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.031 0 0 
       1  36 GLN QB 261 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.074 0 0 
       1  36 GLN QE 260 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.054 0 0 
       1  36 GLN QG 259 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  37 ASP QB 130 no 100.0   0.0  0.000  0.002 0.002 10  4 no 0.160 0 0 
       1  38 GLU QB 197 no 100.0  97.2  0.309  0.318 0.009  5  0 no 0.294 0 0 
       1  38 GLU QG 224 no 100.0   0.0  0.000  0.001 0.001  4  0 no 0.130 0 0 
       1  39 LYS QB 258 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  39 LYS QD 257 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.010 0 0 
       1  39 LYS QE 256 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  39 LYS QG 186 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  40 ARG QB 155 no 100.0   0.0  0.000  0.002 0.002  8  4 no 0.160 0 0 
       1  40 ARG QG 223 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  41 ARG QB  57 no 100.0 100.0  0.456  0.456 0.000 19  4 no 0.039 0 0 
       1  41 ARG QD 149 no   0.0   0.0  0.000  0.000 0.000  8  2 no 0.029 0 0 
       1  41 ARG QG 185 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.029 0 0 
       1  42 ARG QB 222 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.028 0 0 
       1  42 ARG QD 221 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  42 ARG QG 220 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  43 GLU QB 219 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  43 GLU QG 218 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  44 ARG QB  77 no 100.0 100.0  1.055  1.055 0.000 15  2 no 0.042 0 0 
       1  44 ARG QD 190 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.043 0 0 
       1  44 ARG QG 131 no  50.0 100.0  0.083  0.083 0.000  9  0 no 0.012 0 0 
       1  45 LEU QB  48 no 100.0  99.4  0.847  0.852 0.005 21  8 no 0.102 0 0 
       1  45 LEU QD   8 no 100.0 100.0 12.223 12.224 0.002 44 19 no 0.138 0 0 
       1  46 GLU QB 184 no  95.0  99.9  0.086  0.086 0.000  6  0 no 0.041 0 0 
       1  46 GLU QG 154 no 100.0   0.0  0.000  0.001 0.001  8  4 no 0.092 0 0 
       1  47 GLU QB 183 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.018 0 0 
       1  47 GLU QG  87 no   0.0   0.0  0.000  0.001 0.001 14  4 no 0.063 0 0 
       1  48 PHE QB  35 no 100.0 100.0  0.594  0.594 0.000 24 10 no 0.022 0 0 
       1  49 GLU QB 107 no 100.0 100.0  0.625  0.625 0.000 12  4 no 0.000 0 0 
       1  49 GLU QG  42 no 100.0  99.9  2.650  2.653 0.003 23  9 no 0.111 0 0 
       1  50 LYS QB 125 no 100.0 100.0  0.466  0.467 0.000 10  3 no 0.024 0 0 
       1  50 LYS QD 194 no 100.0 100.0  1.304  1.305 0.001  6  4 no 0.060 0 0 
       1  50 LYS QE 121 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.033 0 0 
       1  50 LYS QG  53 no 100.0 100.0  2.586  2.587 0.001 20 10 no 0.092 0 0 
       1  51 GLN QB  89 no  80.0  38.2  0.000  0.001 0.000 14  8 no 0.059 0 0 
       1  51 GLN QE  30 no 100.0  99.8  0.515  0.516 0.001 26 14 no 0.052 0 0 
       1  51 GLN QG  71 no 100.0 100.0  0.143  0.143 0.000 18  9 no 0.000 0 0 
       1  53 VAL QG   7 no 100.0 100.0 46.041 46.042 0.001 48 18 no 0.063 0 0 
       1  54 ASP QB  51 no 100.0 100.0  0.396  0.396 0.000 20  6 no 0.000 0 0 
       1  55 VAL QG   2 no 100.0 100.0 23.782 23.788 0.005 66 31 no 0.102 0 0 
       1  56 ARG QB 233 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  56 ARG QD 182 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.107 0 0 
       1  56 ARG QG 181 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  58 VAL QG   1 no 100.0  99.9 29.699 29.723 0.025 70 20 no 0.201 0 0 
       1  59 GLU QB 217 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  59 GLU QG 180 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.012 0 0 
       1  60 ASP QB 255 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  61 LYS QB 143 no 100.0   0.0  0.000  0.001 0.001  8  0 no 0.060 0 0 
       1  61 LYS QD 254 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.040 0 0 
       1  61 LYS QE 179 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.030 0 0 
       1  61 LYS QG 148 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  62 GLU QB 132 no 100.0 100.0  0.377  0.377 0.000  9  1 no 0.000 0 0 
       1  62 GLU QG 253 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  63 ASP QB  73 no 100.0 100.0  1.774  1.774 0.000 17  4 no 0.031 0 0 
       1  64 PHE QB 189 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.028 0 0 
       1  65 ARG QB  92 no 100.0 100.0  0.030  0.030 0.000 13  2 no 0.001 0 0 
       1  65 ARG QD 178 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  65 ARG QG 252 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  66 GLU QB 216 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  66 GLU QG 177 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.031 0 0 
       1  67 ASN QB  69 no  65.0 100.0  0.120  0.120 0.000 18  6 no 0.000 0 0 
       1  67 ASN QD  94 no 100.0 100.0  0.462  0.462 0.000 13  3 no 0.024 0 0 
       1  68 ILE QG  50 no 100.0 100.0  0.153  0.153 0.000 20  4 no 0.005 0 0 
       1  69 ARG QB  91 no 100.0 100.0  0.766  0.766 0.000 13  2 no 0.043 0 0 
       1  69 ARG QD 188 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.022 0 0 
       1  69 ARG QG 110 no  10.0  24.2  0.000  0.000 0.000 11  0 no 0.076 0 0 
       1  70 GLU QB 215 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  70 GLU QG 176 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.099 0 0 
       1  71 ILE QG 119 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.019 0 0 
       1  72 TRP QB 175 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  73 GLU QG 174 no   0.0   0.0  0.000  0.000 0.000  6  0 no 0.022 0 0 
       1  74 ARG QB  67 no 100.0 100.0  2.315  2.315 0.001 18  2 no 0.061 0 0 
       1  74 ARG QD 147 no 100.0   0.0  0.000  0.006 0.006  8  2 no 0.250 0 0 
       1  74 ARG QG 118 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  75 TYR QB 153 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  76 PRO QB 237 no 100.0 100.0  0.319  0.319 0.000  3  0 no 0.022 0 0 
       1  76 PRO QD 117 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.045 0 0 
       1  76 PRO QG 196 no 100.0 100.0  0.230  0.230 0.000  5  0 no 0.000 0 0 
       1  77 GLN QB 214 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  77 GLN QG 213 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  78 LEU QB 236 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1  78 LEU QD  15 no 100.0 100.0 13.445 13.445 0.001 39  9 no 0.091 0 0 
       1  79 ASP QB 232 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.020 0 0 
       1  80 VAL QG  11 no 100.0 100.0  5.811  5.812 0.001 41 13 no 0.063 0 0 
       1  81 VAL QG  27 no 100.0 100.0  6.824  6.827 0.002 27  5 no 0.078 0 0 
       1  82 VAL QG  16 no 100.0 100.0 16.755 16.755 0.000 38  9 no 0.027 0 0 
       1  83 ILE QG  59 no 100.0 100.0  1.715  1.715 0.000 19  5 no 0.029 0 0 
       1  84 VAL QG   5 no 100.0 100.0 19.562 19.563 0.000 55 17 no 0.044 0 0 
       1  87 ASP QB 251 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  88 ASP QB 116 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  89 LYS QB 142 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.035 0 0 
       1  89 LYS QD 250 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.004 0 0 
       1  89 LYS QE 249 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  89 LYS QG 115 no 100.0   0.0  0.000  0.002 0.002 10  0 no 0.180 0 0 
       1  90 GLU QB  93 no 100.0 100.0  0.309  0.309 0.000 13  3 no 0.017 0 0 
       1  90 GLU QG 173 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.020 0 0 
       1  91 TRP QB  47 no 100.0 100.0  1.396  1.396 0.000 21  5 no 0.000 0 0 
       1  92 ILE QG  58 no 100.0 100.0  0.094  0.094 0.000 19  5 no 0.000 0 0 
       1  93 LYS QB 172 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.014 0 0 
       1  93 LYS QG 171 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  94 ASP QB 114 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  95 PHE QB  29 no 100.0  99.9  0.100  0.100 0.000 26  8 no 0.032 0 0 
       1  96 ILE QG  56 no 100.0 100.0  1.124  1.124 0.000 19  3 no 0.008 0 0 
       1  97 GLU QB 227 no 100.0 100.0  0.256  0.256 0.000  4  1 no 0.000 0 0 
       1  97 GLU QG  99 no  95.0  99.6  0.641  0.644 0.003 12  1 no 0.134 0 0 
       1  98 GLU QB  98 no 100.0 100.0  0.552  0.552 0.000 12  1 no 0.051 0 0 
       1  98 GLU QG 146 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.001 0 0 
       1 100 LYS QB  96 no 100.0 100.0  2.113  2.114 0.000 12  0 no 0.079 0 0 
       1 100 LYS QD 212 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 100 LYS QE 170 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.052 0 0 
       1 100 LYS QG 169 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 101 GLU QB 168 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 101 GLU QG 211 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 102 ARG QB  46 no 100.0 100.0  1.561  1.561 0.000 21  4 no 0.056 0 0 
       1 102 ARG QD 210 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 102 ARG QG 167 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 103 GLY QA 231 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 104 VAL QG  12 no 100.0 100.0 13.075 13.078 0.003 40  7 no 0.087 0 0 
       1 105 GLU QB  90 no 100.0 100.0  1.087  1.087 0.000 13  2 no 0.016 0 0 
       1 105 GLU QG 129 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.038 0 0 
       1 106 VAL QG  19 no 100.0 100.0  3.870  3.870 0.000 34  4 no 0.053 0 0 
       1 107 PHE QB  52 no  60.0  95.7  0.122  0.127 0.006 20  7 no 0.180 0 0 
       1 108 VAL QG  13 no 100.0 100.0 24.378 24.378 0.000 40 10 no 0.040 0 0 
       1 109 VAL QG   9 no 100.0 100.0 11.487 11.488 0.001 42 16 no 0.068 0 0 
       1 110 TYR QB  39 no  90.0  99.9  0.598  0.599 0.000 23  7 no 0.063 0 0 
       1 111 ASN QB  65 no  95.0 100.0  1.317  1.318 0.000 19  9 no 0.056 0 0 
       1 111 ASN QD  31 no 100.0  99.9  2.362  2.365 0.002 25  6 no 0.129 0 0 
       1 112 ASN QD 248 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 113 LYS QB 209 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 113 LYS QD 247 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.030 0 0 
       1 113 LYS QE 208 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 113 LYS QG 207 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.020 0 0 
       1 114 ASP QB 230 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 115 ASP QB 141 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 116 ASP QB 206 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 117 ARG QB 101 no 100.0 100.0  0.594  0.594 0.000 12  2 no 0.004 0 0 
       1 117 ARG QD 205 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 117 ARG QG 246 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 118 ARG QB 140 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.017 0 0 
       1 118 ARG QD 113 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.051 0 0 
       1 119 LYS QD 245 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.010 0 0 
       1 119 LYS QE 244 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.020 0 0 
       1 119 LYS QG 243 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 120 GLU QB 158 no 100.0  99.8  0.276  0.277 0.001  7  0 no 0.071 0 0 
       1 120 GLU QG 166 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 122 GLN QB 120 no 100.0 100.0  1.740  1.740 0.000 10  2 no 0.070 0 0 
       1 122 GLN QE 204 no 100.0   0.0  0.000  0.002 0.002  4  0 no 0.132 0 0 
       1 122 GLN QG 139 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.099 0 0 
       1 123 GLN QE 165 no 100.0  99.7  0.233  0.233 0.001  6  0 no 0.072 0 0 
       1 123 GLN QG 242 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 124 GLU QB 164 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 124 GLU QG  95 no 100.0   0.0  0.000  0.000 0.000 12  0 no 0.000 0 0 
       1 125 PHE QB  76 no  85.0 100.0  0.138  0.138 0.000 15  2 no 0.024 0 0 
       1 126 ARG QB 203 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 126 ARG QD 241 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 126 ARG QG 163 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.090 0 0 
       1 127 SER QB 138 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 128 ASP QB 202 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.005 0 0 
       1 129 GLY QA 152 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.038 0 0 
       1 130 VAL QG 137 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 131 ASP QB  68 no  80.0  98.2  0.295  0.300 0.005 18  3 no 0.180 0 0 
       1 132 VAL QG 128 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.004 0 0 
       1 133 ARG QB  70 no 100.0  99.8  0.413  0.413 0.001 18  7 no 0.068 0 0 
       1 133 ARG QD  72 no 100.0   0.0  0.000  0.003 0.003 18 10 no 0.093 0 0 
       1 133 ARG QG  83 no 100.0   0.0  0.000  0.000 0.000 14  2 no 0.021 0 0 
       1 135 VAL QG   6 no 100.0 100.0 17.204 17.208 0.004 54 22 no 0.149 0 0 
       1 136 SER QB 109 no  20.0 100.0  0.010  0.010 0.000 11  0 no 0.000 0 0 
       1 137 ASP QB  75 no 100.0  98.8  0.790  0.799 0.009 17 10 no 0.214 0 0 
       1 138 LYS QB  80 no 100.0  99.7  1.837  1.843 0.006 15  6 no 0.214 0 0 
       1 138 LYS QD 145 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.038 0 0 
       1 138 LYS QE 127 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.008 0 0 
       1 138 LYS QG 136 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1 139 GLU QB 240 no 100.0   0.0  0.000  0.004 0.004  2  0 no 0.148 0 0 
       1 139 GLU QG 229 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 140 GLU QB  66 no 100.0  99.0  0.384  0.388 0.004 19 10 no 0.186 0 0 
       1 140 GLU QG  82 no  90.0  97.1  0.117  0.121 0.003 15  9 no 0.186 0 0 
       1 141 LEU QB  63 no 100.0  99.9  0.292  0.292 0.000 19  8 no 0.042 0 0 
       1 141 LEU QD  21 no 100.0 100.0 14.795 14.797 0.002 32 16 no 0.076 0 0 
       1 142 ILE QG  37 no 100.0 100.0  0.371  0.371 0.000 23  5 no 0.000 0 0 
       1 143 GLU QB 201 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 143 GLU QG 200 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.041 0 0 
       1 144 GLN QB  74 no 100.0 100.0  0.193  0.193 0.000 17  9 no 0.000 0 0 
       1 144 GLN QE  55 no 100.0   0.0  0.000  0.003 0.003 20 16 no 0.093 0 0 
       1 144 GLN QG  41 no  85.0 100.0  0.240  0.240 0.000 23  9 no 0.000 0 0 
       1 145 VAL QG  20 no 100.0 100.0 13.955 13.956 0.001 32  9 no 0.067 0 0 
       1 146 ARG QB  79 no 100.0  98.8  0.321  0.325 0.004 15  6 no 0.134 0 0 
       1 146 ARG QD 100 no 100.0  99.9  1.212  1.213 0.001 12  2 no 0.079 0 0 
       1 146 ARG QG  34 no 100.0  99.9  3.431  3.433 0.002 24  6 no 0.089 0 0 
       1 147 ARG QB  78 no 100.0  99.9  1.264  1.265 0.001 15  4 no 0.068 0 0 
       1 147 ARG QD 108 no 100.0  97.1  0.218  0.224 0.007 12  6 no 0.138 0 0 
       1 147 ARG QG  86 no  95.0 100.0  1.374  1.375 0.000 14  4 no 0.058 0 0 
       1 148 PHE QB 112 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1 149 VAL QG  17 no 100.0 100.0  6.773  6.774 0.001 36 11 no 0.053 0 0 
       1 150 ARG QB 106 no 100.0  99.9  0.518  0.518 0.000 12  4 no 0.061 0 0 
       1 150 ARG QD 126 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.061 0 0 
       1 150 ARG QG 162 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.024 0 0 
       1 151 LYS QB 193 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1 151 LYS QD 239 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 151 LYS QE 151 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1 151 LYS QG 135 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.028 0 0 
       1 152 VAL QG  18 no 100.0 100.0  3.544  3.546 0.001 34  2 no 0.087 0 0 
       1 153 GLY QA 228 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 154 SER QB 199 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 155 LEU QB 150 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.012 0 0 
       1 155 LEU QD 105 no 100.0  99.5  0.914  0.919 0.005 12  4 no 0.163 0 0 
       1 156 GLU QB 238 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 156 GLU QG 198 no 100.0   0.0  0.000  0.001 0.001  4  0 no 0.095 0 0 
    stop_

save_



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