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
651222 6nz2 30570 cing 4-filtered-FRED Wattos check stereo assignment distance


data_6nz2


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        223
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  1.3
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   2.194
    _Stereo_assign_list.Total_e_high_states  272.695
    _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   5 ARG QB 141 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1   6 ASP QB 185 no 100.0   0.0  0.000  0.001 0.001  4  0 no  0.108  0  0 
       1   7 SER QB 184 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.036  0  0 
       1   9 GLU QB 140 no 100.0   0.0  0.000  0.002 0.002  6  0 no  0.148  0  0 
       1  10 CYS QB 139 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1  11 GLN QB 223 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.011  0  0 
       1  11 GLN QG 222 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.065  0  0 
       1  12 ARG QB  30 no 100.0 100.0  1.166  1.167 0.000 15  2 no  0.036  0  0 
       1  12 ARG QD 187 no 100.0   0.0  0.000  0.001 0.001  4  2 no  0.067  0  0 
       1  12 ARG QG 221 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.010  0  0 
       1  13 ILE QG  57 no 100.0  99.9  1.172  1.174 0.001 12  0 no  0.060  0  0 
       1  14 ILE QG  35 no 100.0 100.0  4.097  4.099 0.002 14  0 no  0.054  0  0 
       1  15 ARG QB 183 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.007  0  0 
       1  15 ARG QD 220 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.045  0  0 
       1  15 ARG QG 219 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.061  0  0 
       1  16 ARG QB 182 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  16 ARG QD 181 no 100.0   0.0  0.000  0.001 0.001  4  0 no  0.065  0  0 
       1  17 GLY QA 218 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.019  0  0 
       1  18 VAL QG  74 no 100.0   0.0  0.000  0.001 0.001 10  0 no  0.035  0  0 
       1  19 ASN QB  21 no 100.0 100.0  0.722  0.722 0.000 16  0 no  0.000  0  0 
       1  19 ASN QD 217 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  20 CYS QB 138 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1  21 LEU QB 110 no 100.0   0.0  0.000  0.000 0.000  8  4 no  0.013  0  0 
       1  21 LEU QD  25 no 100.0   0.0  0.000  0.002 0.002 16  4 no  0.075  0  0 
       1  22 MET QB 216 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  23 LEU QB 215 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  23 LEU QD  26 no   0.0   0.0  0.000  0.000 0.000 16  6 no  0.015  0  0 
       1  24 PRO QD  17 no 100.0  99.9  2.232  2.233 0.001 18  6 no  0.061  0  0 
       1  24 PRO QG 214 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  25 LYS QG  56 no 100.0 100.0  1.410  1.410 0.001 12  0 no  0.047  0  0 
       1  27 MET QB 180 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  27 MET QG  13 no 100.0 100.0  1.639  1.640 0.000 20  8 no  0.041  0  0 
       1  28 GLN QG  94 no 100.0 100.0  2.515  2.515 0.000  9  2 no  0.031  0  0 
       1  30 SER QB 179 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  31 SER QB 178 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.026  0  0 
       1  32 GLN QB 143 no 100.0   0.0  0.000  0.000 0.000  6  2 no  0.000  0  0 
       1  32 GLN QE  12 no 100.0 100.0  0.809  0.809 0.000 20  8 no  0.026  0  0 
       1  32 GLN QG 137 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.031  0  0 
       1  33 ASN QB 213 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  33 ASN QD  73 no 100.0 100.0  1.016  1.016 0.000 10  0 no  0.036  0  0 
       1  34 ARG QD 212 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.070  0  0 
       1  34 ARG QG 177 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.049  0  0 
       1  35 SER QB 211 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  36 LYS QB 136 no 100.0   0.0  0.000  0.002 0.002  6  0 no  0.087  0  0 
       1  36 LYS QG 176 no   0.0   0.0  0.000  0.002 0.002  4  0 no  0.120  0  0 
       1  37 TRP QB 175 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  38 ASP QB  66 no 100.0   0.0  0.000  0.001 0.001 12  6 no  0.067  0  0 
       1  39 LYS QG  43 no 100.0  99.9  1.976  1.978 0.001 13  0 no  0.112  0  0 
       1  41 MET QG  14 no 100.0  99.9  2.114  2.117 0.003 19  4 no  0.049  0  0 
       1  42 ASP QB 135 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.032  0  0 
       1  43 LEU QB  52 no 100.0 100.0  1.912  1.912 0.000 13  6 no  0.000  0  0 
       1  43 LEU QD   4 no 100.0  99.9  9.366  9.374 0.008 35 10 no  0.175  0  0 
       1  45 VAL QG  10 no   0.0   0.0  0.000  0.001 0.001 20  4 no  0.043  0  0 
       1  46 TRP QB 174 no  10.0 100.0  0.075  0.075 0.000  4  0 no  0.000  0  0 
       1  47 SER QB 210 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  48 VAL QG  22 no 100.0   0.0  0.000  0.001 0.001 16  2 no  0.065  0  0 
       1  49 GLU QG 173 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  50 TRP QB  51 no 100.0 100.0  0.307  0.307 0.000 13  4 no  0.000  0  0 
       1  51 ILE QG  55 no 100.0 100.0  2.075  2.075 0.000 12  0 no  0.028  0  0 
       1  52 LEU QB 172 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  52 LEU QD  72 no 100.0   0.0  0.000  1.696 1.696 10  0 yes 1.373 20 20 
       1  53 CYS QB 171 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  54 PRO QB  82 no 100.0 100.0  3.843  3.844 0.001 10  3 no  0.060  0  0 
       1  54 PRO QD  69 no 100.0  99.4  1.794  1.805 0.011 11  2 no  0.352  0  0 
       1  55 MET QB 209 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.029  0  0 
       1  55 MET QG 170 no 100.0   0.0  0.000  0.003 0.003  4  0 no  0.079  0  0 
       1  56 GLN QB  88 no 100.0  99.9  1.850  1.852 0.002 10  5 no  0.074  0  0 
       1  56 GLN QE   6 no 100.0  99.7  4.515  4.529 0.013 30 15 no  0.265  0  0 
       1  56 GLN QG  62 no 100.0  99.1  0.751  0.758 0.006 12  4 no  0.081  0  0 
       1  57 GLU QB  68 no 100.0  99.7  0.505  0.506 0.001 11  0 no  0.064  0  0 
       1  58 LYS QG 134 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1  61 LYS QB 169 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.052  0  0 
       1  61 LYS QG 208 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  62 LYS QB  18 no 100.0  99.9  3.155  3.157 0.003 18  7 no  0.080  0  0 
       1  62 LYS QD 108 no 100.0 100.0  0.981  0.981 0.000  8  3 no  0.018  0  0 
       1  62 LYS QG  76 no 100.0 100.0  4.656  4.657 0.001 10  1 no  0.044  0  0 
       1  63 GLU QB 207 no   0.0   0.0  0.000  0.000 0.000  2  0 no  0.060  0  0 
       1  63 GLU QG 133 no 100.0   0.0  0.000  0.002 0.002  6  0 no  0.075  0  0 
       1  64 LEU QB  40 no 100.0  99.9  1.395  1.396 0.001 14  4 no  0.061  0  0 
       1  64 LEU QD  61 no   0.0   0.0  0.000  0.000 0.000 12  4 no  0.020  0  0 
       1  65 PHE QB 132 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1  66 LYS QG  92 no 100.0 100.0  0.446  0.447 0.000  9  0 no  0.020  0  0 
       1  67 HIS QB 131 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1  68 VAL QG  24 no 100.0   0.0  0.000  0.000 0.000 16  4 no  0.034  0  0 
       1  69 SER QB 102 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.017  0  0 
       1  70 HIS QB 130 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1  71 ARG QB 168 no 100.0   0.0  0.000  0.002 0.002  4  0 no  0.136  0  0 
       1  72 ILE QG  39 no 100.0 100.0  0.334  0.334 0.000 14  4 no  0.008  0  0 
       1  74 GLU QB 206 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.017  0  0 
       1  74 GLU QG  81 no 100.0   0.0  0.000  0.000 0.000 10  2 no  0.000  0  0 
       1  76 ASP QB 129 no 100.0   0.0  0.000  0.001 0.001  6  0 no  0.070  0  0 
       1  77 PHE QB  47 no 100.0 100.0  0.588  0.588 0.000 13  2 no  0.011  0  0 
       1  78 LEU QB  87 no 100.0   0.0  0.000  0.000 0.000 10  4 no  0.000  0  0 
       1  78 LEU QD  60 no 100.0   0.0  0.000  0.001 0.001 12  4 no  0.055  0  0 
       1  79 VAL QG  80 no 100.0   0.0  0.000  0.000 0.000 10  2 no  0.047  0  0 
       1  80 GLN QB 106 no 100.0   0.0  0.000  0.000 0.000  8  2 no  0.020  0  0 
       1  80 GLN QE  63 no 100.0  99.6  1.735  1.741 0.006 12  5 no  0.207  0  0 
       1  80 GLN QG  23 no 100.0  99.8  1.308  1.311 0.002 16  3 no  0.083  0  0 
       1  81 GLY QA  86 no 100.0   0.0  0.000  0.000 0.000 10  4 no  0.021  0  0 
       1  82 MET QB  54 no 100.0 100.0  2.476  2.477 0.001 12  0 no  0.049  0  0 
       1  82 MET QG  28 no 100.0  99.4  3.762  3.784 0.022 15  0 no  0.252  0  0 
       1  84 LYS QG 167 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  85 ASN QD 205 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  86 VAL QG   9 no 100.0   0.0  0.000  0.001 0.001 20  4 no  0.046  0  0 
       1  88 GLN QB  79 no 100.0 100.0  2.497  2.498 0.000 10  2 no  0.031  0  0 
       1  88 GLN QE 150 no 100.0 100.0  1.016  1.016 0.000  5  2 no  0.040  0  0 
       1  88 GLN QG 128 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.010  0  0 
       1  89 LYS QB  46 no 100.0  99.9  3.848  3.853 0.005 13  2 no  0.081  0  0 
       1  89 LYS QD 204 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  89 LYS QE 111 no   0.0   0.0  0.000  0.003 0.003  8  6 no  0.081  0  0 
       1  89 LYS QG  50 no 100.0 100.0  0.929  0.929 0.000 13  4 no  0.000  0  0 
       1  90 CYS QB 101 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.032  0  0 
       1  91 CYS QB 127 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.021  0  0 
       1  92 GLU QB 149 no 100.0  99.9  1.938  1.940 0.002  5  0 no  0.102  0  0 
       1  92 GLU QG 126 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.009  0  0 
       1  93 PHE QB 125 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.020  0  0 
       1  94 TYR QB  85 no 100.0   0.0  0.000  0.000 0.000 10  4 no  0.017  0  0 
       1  95 ARG QB 166 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  95 ARG QD 165 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  95 ARG QG 203 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  96 LEU QB  31 no 100.0 100.0  1.921  1.921 0.000 15  4 no  0.033  0  0 
       1  96 LEU QD   8 no 100.0   0.0  0.000  0.004 0.004 24 12 no  0.092  0  0 
       1  98 GLY QA  53 no 100.0   0.0  0.000  0.000 0.000 12  0 no  0.035  0  0 
       1 100 SER QB 202 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.012  0  0 
       1 103 ILE QG 124 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.041  0  0 
       1 104 GLU QB  91 no 100.0  99.8  0.919  0.920 0.001  9  0 no  0.077  0  0 
       1 105 GLY QA 164 no 100.0   0.0  0.000  0.001 0.001  4  0 no  0.061  0  0 
       1 109 SER QB 201 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.044  0  0 
       1 110 GLU QB 123 no 100.0 100.0  1.739  1.740 0.001  6  0 no  0.046  0  0 
       1 112 LYS QB 200 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 113 GLU QB 114 no 100.0  99.8  1.729  1.732 0.003  7  0 no  0.079  0  0 
       1 113 GLU QG 163 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.026  0  0 
       1 114 GLU QB  90 no 100.0 100.0  0.357  0.357 0.000  9  0 no  0.000  0  0 
       1 114 GLU QG 100 no 100.0  99.9  0.513  0.514 0.001  8  0 no  0.065  0  0 
       1 115 ARG QB  99 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.044  0  0 
       1 115 ARG QD  98 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.038  0  0 
       1 115 ARG QG 162 no   0.0   0.0  0.000  0.001 0.001  4  0 no  0.065  0  0 
       1 117 GLN QB 113 no 100.0 100.0  1.543  1.543 0.000  7  0 no  0.015  0  0 
       1 117 GLN QE 115 no 100.0  99.9  1.029  1.030 0.001  7  3 no  0.045  0  0 
       1 117 GLN QG  49 no 100.0  99.9  2.269  2.270 0.001 13  4 no  0.063  0  0 
       1 118 ILE QG  71 no 100.0 100.0  3.198  3.199 0.001 10  0 no  0.043  0  0 
       1 119 LEU QB  48 no 100.0  99.9  1.629  1.631 0.002 13  4 no  0.061  0  0 
       1 119 LEU QD  16 no 100.0   0.0  0.000  0.001 0.001 18  6 no  0.051  0  0 
       1 120 GLN QB 107 no 100.0  99.8  1.292  1.294 0.002  8  3 no  0.068  0  0 
       1 120 GLN QE  41 no 100.0  99.8  1.318  1.321 0.003 14  6 no  0.068  0  0 
       1 120 GLN QG  29 no 100.0 100.0  1.615  1.615 0.000 15  2 no  0.030  0  0 
       1 121 LYS QB 199 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 121 LYS QG  97 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.030  0  0 
       1 122 SER QB  65 no 100.0   0.0  0.000  0.000 0.000 12  6 no  0.000  0  0 
       1 124 LEU QB  11 no 100.0 100.0  1.727  1.727 0.000 20  6 no  0.012  0  0 
       1 124 LEU QD   2 no 100.0 100.0 28.242 28.245 0.003 48 14 no  0.074  0  0 
       1 125 LYS QB 122 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.039  0  0 
       1 125 LYS QE 148 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1 125 LYS QG 147 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.009  0  0 
       1 126 PHE QB 121 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.026  0  0 
       1 127 TYR QB 146 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1 129 LYS QB 161 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 129 LYS QG 198 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.057  0  0 
       1 131 PHE QB 120 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.008  0  0 
       1 132 PRO QB 160 no 100.0  99.9  0.332  0.332 0.000  4  0 no  0.051  0  0 
       1 132 PRO QD 159 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 133 TYR QB 158 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.041  0  0 
       1 134 ASN QB 197 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 137 HIS QB 119 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.035  0  0 
       1 138 ILE QG 157 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.035  0  0 
       1 139 MET QB 156 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.029  0  0 
       1 139 MET QG 196 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 140 ASP QB 155 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 141 SER QB 154 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.023  0  0 
       1 142 LYS QB  45 no 100.0 100.0  3.648  3.648 0.000 13  2 no  0.010  0  0 
       1 142 LYS QG  34 no 100.0 100.0  1.806  1.806 0.000 14  0 no  0.038  0  0 
       1 143 LYS QB  44 no 100.0 100.0  0.779  0.779 0.000 13  2 no  0.012  0  0 
       1 143 LYS QD 145 no   0.0   0.0  0.000  0.000 0.000  6  4 no  0.022  0  0 
       1 143 LYS QE 186 no   0.0   0.0  0.000  0.002 0.002  4  2 no  0.094  0  0 
       1 143 LYS QG 153 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 144 LEU QB 195 no 100.0   0.0  0.000  0.001 0.001  2  0 no  0.068  0  0 
       1 144 LEU QD  15 no   0.0   0.0  0.000  0.001 0.001 18  4 no  0.039  0  0 
       1 145 VAL QG  20 no 100.0 100.0 16.421 16.423 0.002 17  2 no  0.050  0  0 
       1 147 LEU QB  38 no 100.0 100.0  1.235  1.235 0.000 14  4 no  0.000  0  0 
       1 147 LEU QD  59 no 100.0   0.0  0.000  0.002 0.002 12  4 no  0.100  0  0 
       1 149 ILE QG  70 no 100.0 100.0  1.098  1.098 0.000 10  0 no  0.045  0  0 
       1 151 GLU QB  93 no 100.0 100.0  1.996  1.996 0.001  9  2 no  0.048  0  0 
       1 152 LYS QB  37 no 100.0  94.9  1.838  1.938 0.099 14  2 yes 1.058  1  2 
       1 152 LYS QG  67 no 100.0  95.2  3.922  4.120 0.198 11  0 yes 1.371  2  4 
       1 153 CYS QB 118 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.014  0  0 
       1 154 ILE QG 109 no 100.0   0.0  0.000  0.000 0.000  8  4 no  0.000  0  0 
       1 155 GLY QA 194 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 156 GLU QG 152 no 100.0   0.0  0.000  0.001 0.001  4  0 no  0.067  0  0 
       1 157 LEU QB  42 no 100.0   0.0  0.000  0.000 0.000 14  8 no  0.016  0  0 
       1 157 LEU QD  58 no 100.0   0.0  0.000  0.000 0.000 12  4 no  0.014  0  0 
       1 158 LEU QB 144 no 100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1 158 LEU QD   7 no 100.0   0.0  0.000  0.000 0.000 26 16 no  0.024  0  0 
       1 159 LYS QB 105 no 100.0 100.0  1.382  1.382 0.000  8  2 no  0.025  0  0 
       1 159 LYS QG  19 no 100.0  99.3  2.321  2.336 0.016 17  2 no  0.159  0  0 
       1 160 ASN QD  84 no   0.0   0.0  0.000  0.001 0.001 10  4 no  0.040  0  0 
       1 163 VAL QG  96 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.000  0  0 
       1 167 PRO QB 193 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 167 PRO QG  33 no 100.0 100.0  0.734  0.734 0.000 15  6 no  0.018  0  0 
       1 169 ILE QG 192 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 170 PHE QB 104 no 100.0   0.0  0.000  0.000 0.000  8  2 no  0.000  0  0 
       1 171 VAL QG   3 no 100.0 100.0 35.657 35.657 0.000 38  5 no  0.022  0  0 
       1 173 MET QB  75 no 100.0 100.0  0.505  0.505 0.000 10  1 no  0.040  0  0 
       1 173 MET QG  78 no 100.0   0.0  0.000  0.000 0.000 10  2 no  0.037  0  0 
       1 175 GLU QG 103 no 100.0   0.0  0.000  0.002 0.002  8  2 no  0.073  0  0 
       1 177 ASP QB  95 no 100.0   0.0  0.000  0.000 0.000  8  0 no  0.011  0  0 
       1 178 LEU QB  27 no 100.0 100.0  2.214  2.215 0.001 16  9 no  0.047  0  0 
       1 178 LEU QD   1 no 100.0 100.0 40.472 40.473 0.001 50 15 no  0.037  0  0 
       1 179 PRO QB  89 no 100.0 100.0  3.145  3.146 0.000  9  0 no  0.021  0  0 
       1 179 PRO QD  64 no 100.0   0.0  0.000  0.000 0.000 12  6 no  0.028  0  0 
       1 179 PRO QG 142 no 100.0 100.0  2.809  2.810 0.001  6  1 no  0.048  0  0 
       1 180 GLU QB 191 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.003  0  0 
       1 180 GLU QG 117 no 100.0  99.3  0.521  0.525 0.004  6  0 no  0.087  0  0 
       1 181 GLY QA 151 no 100.0   0.0  0.000  0.000 0.000  4  0 no  0.026  0  0 
       1 182 TYR QB  32 no 100.0  99.9  1.815  1.816 0.001 15  5 no  0.059  0  0 
       1 183 GLU QB 112 no 100.0 100.0  2.042  2.042 0.000  7  0 no  0.021  0  0 
       1 183 GLU QG  77 no 100.0   0.0  0.000  0.001 0.001 10  2 no  0.055  0  0 
       1 184 VAL QG  36 no 100.0   0.0  0.000  0.004 0.004 14  2 no  0.218  0  0 
       1 185 LEU QB  83 no 100.0 100.0  1.407  1.407 0.000 10  4 no  0.031  0  0 
       1 185 LEU QD   5 no 100.0 100.0 12.434 12.435 0.001 30 14 no  0.044  0  0 
       1 186 HIS QB 116 no 100.0   0.0  0.000  0.000 0.000  6  0 no  0.035  0  0 
       1 187 GLN QB 190 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 187 GLN QE 189 no 100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 188 GLU QB 188 no 100.0   0.0  0.000  0.001 0.001  2  0 no  0.068  0  0 
    stop_

save_



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