USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 134 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.478 K(o=-0.48,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.491 1.329 0.593 1.00 0.00 N ATOM 35 CA PHE A 3 -22.262 2.055 0.880 1.00 0.00 C ATOM 36 C PHE A 3 -21.350 1.236 1.787 1.00 0.00 C ATOM 37 O PHE A 3 -20.126 1.294 1.668 1.00 0.00 O ATOM 38 CB PHE A 3 -22.582 3.399 1.533 1.00 0.00 C ATOM 39 CG PHE A 3 -21.529 4.438 1.290 1.00 0.00 C ATOM 40 CD1 PHE A 3 -21.305 4.921 0.012 1.00 0.00 C ATOM 41 CD2 PHE A 3 -20.765 4.930 2.334 1.00 0.00 C ATOM 42 CE1 PHE A 3 -20.336 5.877 -0.221 1.00 0.00 C ATOM 43 CE2 PHE A 3 -19.794 5.887 2.108 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.579 6.361 0.828 1.00 0.00 C ATOM 0 HA PHE A 3 -21.742 2.233 -0.061 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.537 3.762 1.153 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.701 3.255 2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -21.894 4.546 -0.812 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.929 4.562 3.336 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -20.170 6.246 -1.222 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -19.204 6.264 2.930 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.821 7.108 0.648 1.00 0.00 H new ATOM 54 N ALA A 4 -21.954 0.475 2.697 1.00 0.00 N ATOM 55 CA ALA A 4 -21.195 -0.359 3.621 1.00 0.00 C ATOM 56 C ALA A 4 -20.535 -1.521 2.889 1.00 0.00 C ATOM 57 O ALA A 4 -19.376 -1.849 3.144 1.00 0.00 O ATOM 58 CB ALA A 4 -22.096 -0.879 4.731 1.00 0.00 C ATOM 0 H ALA A 4 -22.966 0.420 2.813 1.00 0.00 H new ATOM 0 HA ALA A 4 -20.411 0.255 4.064 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -21.513 -1.500 5.412 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -22.520 -0.038 5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.901 -1.473 4.298 1.00 0.00 H new ATOM 64 N GLU A 5 -21.281 -2.142 1.980 1.00 0.00 N ATOM 65 CA GLU A 5 -20.761 -3.263 1.208 1.00 0.00 C ATOM 66 C GLU A 5 -19.663 -2.796 0.262 1.00 0.00 C ATOM 67 O GLU A 5 -18.724 -3.537 -0.029 1.00 0.00 O ATOM 68 CB GLU A 5 -21.883 -3.939 0.419 1.00 0.00 C ATOM 69 CG GLU A 5 -22.893 -4.661 1.295 1.00 0.00 C ATOM 70 CD GLU A 5 -22.268 -5.783 2.102 1.00 0.00 C ATOM 71 OE1 GLU A 5 -22.175 -6.912 1.576 1.00 0.00 O ATOM 72 OE2 GLU A 5 -21.872 -5.532 3.259 1.00 0.00 O ATOM 0 H GLU A 5 -22.244 -1.888 1.761 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.338 -3.988 1.903 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.402 -3.187 -0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.446 -4.652 -0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -23.357 -3.945 1.974 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.687 -5.068 0.669 1.00 0.00 H new ATOM 79 N LEU A 6 -19.787 -1.561 -0.214 1.00 0.00 N ATOM 80 CA LEU A 6 -18.800 -0.991 -1.123 1.00 0.00 C ATOM 81 C LEU A 6 -17.692 -0.305 -0.336 1.00 0.00 C ATOM 82 O LEU A 6 -16.638 0.015 -0.880 1.00 0.00 O ATOM 83 CB LEU A 6 -19.463 0.014 -2.068 1.00 0.00 C ATOM 84 CG LEU A 6 -18.648 0.377 -3.311 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.556 0.498 -4.524 1.00 0.00 C ATOM 86 CD2 LEU A 6 -17.886 1.676 -3.089 1.00 0.00 C ATOM 0 H LEU A 6 -20.561 -0.937 0.015 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.368 -1.799 -1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.423 -0.392 -2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.673 0.927 -1.512 1.00 0.00 H new ATOM 0 HG LEU A 6 -17.927 -0.420 -3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -18.961 0.757 -5.400 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.061 -0.452 -4.696 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.298 1.277 -4.347 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.312 1.919 -3.983 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.591 2.481 -2.881 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.208 1.560 -2.243 1.00 0.00 H new ATOM 98 N GLY A 7 -17.935 -0.096 0.954 1.00 0.00 N ATOM 99 CA GLY A 7 -16.950 0.554 1.798 1.00 0.00 C ATOM 100 C GLY A 7 -15.704 -0.285 1.987 1.00 0.00 C ATOM 101 O GLY A 7 -14.589 0.205 1.823 1.00 0.00 O ATOM 0 H GLY A 7 -18.796 -0.365 1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.675 1.513 1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.393 0.765 2.771 1.00 0.00 H new ATOM 105 N MET A 8 -15.896 -1.552 2.332 1.00 0.00 N ATOM 106 CA MET A 8 -14.779 -2.463 2.550 1.00 0.00 C ATOM 107 C MET A 8 -14.057 -2.774 1.242 1.00 0.00 C ATOM 108 O MET A 8 -12.829 -2.767 1.187 1.00 0.00 O ATOM 109 CB MET A 8 -15.276 -3.757 3.196 1.00 0.00 C ATOM 110 CG MET A 8 -15.923 -3.545 4.556 1.00 0.00 C ATOM 111 SD MET A 8 -14.737 -3.045 5.819 1.00 0.00 S ATOM 112 CE MET A 8 -15.796 -2.948 7.259 1.00 0.00 C ATOM 0 H MET A 8 -16.815 -1.973 2.467 1.00 0.00 H new ATOM 0 HA MET A 8 -14.070 -1.976 3.220 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.996 -4.233 2.530 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.438 -4.445 3.304 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.699 -2.784 4.470 1.00 0.00 H new ATOM 0 HG3 MET A 8 -16.414 -4.467 4.868 1.00 0.00 H new ATOM 0 HE1 MET A 8 -15.206 -2.649 8.125 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.582 -2.213 7.084 1.00 0.00 H new ATOM 0 HE3 MET A 8 -16.246 -3.923 7.446 1.00 0.00 H new ATOM 122 N ALA A 9 -14.825 -3.047 0.193 1.00 0.00 N ATOM 123 CA ALA A 9 -14.255 -3.360 -1.113 1.00 0.00 C ATOM 124 C ALA A 9 -13.436 -2.189 -1.650 1.00 0.00 C ATOM 125 O ALA A 9 -12.327 -2.371 -2.152 1.00 0.00 O ATOM 126 CB ALA A 9 -15.359 -3.726 -2.094 1.00 0.00 C ATOM 0 H ALA A 9 -15.845 -3.058 0.221 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.587 -4.214 -0.996 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.921 -3.957 -3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.901 -4.596 -1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -16.047 -2.887 -2.197 1.00 0.00 H new ATOM 132 N PHE A 10 -13.995 -0.989 -1.537 1.00 0.00 N ATOM 133 CA PHE A 10 -13.328 0.221 -2.010 1.00 0.00 C ATOM 134 C PHE A 10 -12.111 0.555 -1.150 1.00 0.00 C ATOM 135 O PHE A 10 -11.038 0.848 -1.675 1.00 0.00 O ATOM 136 CB PHE A 10 -14.318 1.391 -2.018 1.00 0.00 C ATOM 137 CG PHE A 10 -13.676 2.745 -2.138 1.00 0.00 C ATOM 138 CD1 PHE A 10 -12.769 3.017 -3.150 1.00 0.00 C ATOM 139 CD2 PHE A 10 -13.988 3.747 -1.234 1.00 0.00 C ATOM 140 CE1 PHE A 10 -12.183 4.264 -3.256 1.00 0.00 C ATOM 141 CE2 PHE A 10 -13.405 4.996 -1.335 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.501 5.254 -2.347 1.00 0.00 C ATOM 0 H PHE A 10 -14.912 -0.827 -1.120 1.00 0.00 H new ATOM 0 HA PHE A 10 -12.976 0.044 -3.026 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.014 1.257 -2.846 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.905 1.361 -1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.517 2.246 -3.863 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -14.695 3.550 -0.441 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.477 4.464 -4.049 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -13.656 5.769 -0.624 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.043 6.229 -2.427 1.00 0.00 H new ATOM 152 N TRP A 11 -12.282 0.517 0.169 1.00 0.00 N ATOM 153 CA TRP A 11 -11.186 0.819 1.085 1.00 0.00 C ATOM 154 C TRP A 11 -10.026 -0.151 0.894 1.00 0.00 C ATOM 155 O TRP A 11 -8.864 0.250 0.914 1.00 0.00 O ATOM 156 CB TRP A 11 -11.668 0.779 2.537 1.00 0.00 C ATOM 157 CG TRP A 11 -12.094 2.120 3.055 1.00 0.00 C ATOM 158 CD1 TRP A 11 -13.358 2.509 3.393 1.00 0.00 C ATOM 159 CD2 TRP A 11 -11.249 3.252 3.291 1.00 0.00 C ATOM 160 NE1 TRP A 11 -13.351 3.813 3.826 1.00 0.00 N ATOM 161 CE2 TRP A 11 -12.068 4.292 3.772 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.880 3.488 3.142 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.561 5.545 4.106 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -9.378 4.732 3.473 1.00 0.00 C ATOM 165 CH2 TRP A 11 -10.216 5.747 3.950 1.00 0.00 C ATOM 0 H TRP A 11 -13.163 0.282 0.625 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.834 1.825 0.858 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.504 0.084 2.617 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.869 0.390 3.168 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -14.236 1.883 3.329 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -14.168 4.339 4.137 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -9.225 2.712 2.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -12.206 6.329 4.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -8.321 4.925 3.362 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.793 6.709 4.200 1.00 0.00 H new ATOM 176 N HIS A 12 -10.348 -1.425 0.708 1.00 0.00 N ATOM 177 CA HIS A 12 -9.328 -2.448 0.509 1.00 0.00 C ATOM 178 C HIS A 12 -8.618 -2.257 -0.827 1.00 0.00 C ATOM 179 O HIS A 12 -7.402 -2.421 -0.923 1.00 0.00 O ATOM 180 CB HIS A 12 -9.953 -3.843 0.577 1.00 0.00 C ATOM 181 CG HIS A 12 -10.329 -4.263 1.965 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.763 -3.392 2.938 1.00 0.00 N ATOM 183 CD2 HIS A 12 -10.329 -5.494 2.537 1.00 0.00 C ATOM 184 CE1 HIS A 12 -11.007 -4.103 4.048 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.760 -5.384 3.857 1.00 0.00 N ATOM 0 H HIS A 12 -11.306 -1.775 0.691 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.591 -2.351 1.306 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.842 -3.865 -0.054 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.251 -4.567 0.164 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.041 -6.412 2.047 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.360 -3.681 4.978 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.863 -6.138 4.536 1.00 0.00 H new ATOM 193 N ASP A 13 -9.385 -1.907 -1.857 1.00 0.00 N ATOM 194 CA ASP A 13 -8.827 -1.702 -3.188 1.00 0.00 C ATOM 195 C ASP A 13 -7.903 -0.488 -3.223 1.00 0.00 C ATOM 196 O ASP A 13 -6.834 -0.537 -3.830 1.00 0.00 O ATOM 197 CB ASP A 13 -9.947 -1.529 -4.215 1.00 0.00 C ATOM 198 CG ASP A 13 -9.413 -1.368 -5.625 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.299 -2.388 -6.337 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.106 -0.223 -6.017 1.00 0.00 O ATOM 0 H ASP A 13 -10.392 -1.760 -1.794 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.241 -2.586 -3.440 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.610 -2.394 -4.176 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.546 -0.656 -3.953 1.00 0.00 H new ATOM 205 N LEU A 14 -8.319 0.601 -2.579 1.00 0.00 N ATOM 206 CA LEU A 14 -7.509 1.815 -2.544 1.00 0.00 C ATOM 207 C LEU A 14 -6.313 1.632 -1.623 1.00 0.00 C ATOM 208 O LEU A 14 -5.259 2.226 -1.834 1.00 0.00 O ATOM 209 CB LEU A 14 -8.345 3.028 -2.112 1.00 0.00 C ATOM 210 CG LEU A 14 -8.605 3.169 -0.613 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.474 3.939 0.052 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.936 3.866 -0.376 1.00 0.00 C ATOM 0 H LEU A 14 -9.205 0.667 -2.078 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.143 2.004 -3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.843 3.931 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.306 2.981 -2.624 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.649 2.174 -0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.675 4.031 1.119 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.535 3.406 -0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.401 4.933 -0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.111 3.961 0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.914 4.857 -0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.738 3.280 -0.824 1.00 0.00 H new ATOM 224 N ALA A 15 -6.488 0.807 -0.598 1.00 0.00 N ATOM 225 CA ALA A 15 -5.425 0.544 0.362 1.00 0.00 C ATOM 226 C ALA A 15 -4.292 -0.257 -0.267 1.00 0.00 C ATOM 227 O ALA A 15 -3.129 -0.070 0.080 1.00 0.00 O ATOM 228 CB ALA A 15 -5.975 -0.183 1.580 1.00 0.00 C ATOM 0 H ALA A 15 -7.358 0.308 -0.411 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.019 1.505 0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.167 -0.371 2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.738 0.432 2.057 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.414 -1.131 1.270 1.00 0.00 H new ATOM 234 N ALA A 16 -4.639 -1.157 -1.185 1.00 0.00 N ATOM 235 CA ALA A 16 -3.645 -1.996 -1.849 1.00 0.00 C ATOM 236 C ALA A 16 -2.455 -1.174 -2.367 1.00 0.00 C ATOM 237 O ALA A 16 -1.311 -1.462 -2.016 1.00 0.00 O ATOM 238 CB ALA A 16 -4.291 -2.803 -2.972 1.00 0.00 C ATOM 0 H ALA A 16 -5.600 -1.323 -1.485 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.251 -2.692 -1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.536 -3.422 -3.456 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.073 -3.440 -2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.726 -2.123 -3.704 1.00 0.00 H new ATOM 244 N PRO A 17 -2.693 -0.141 -3.208 1.00 0.00 N ATOM 245 CA PRO A 17 -1.611 0.699 -3.738 1.00 0.00 C ATOM 246 C PRO A 17 -1.002 1.608 -2.673 1.00 0.00 C ATOM 247 O PRO A 17 0.155 2.015 -2.781 1.00 0.00 O ATOM 248 CB PRO A 17 -2.303 1.533 -4.816 1.00 0.00 C ATOM 249 CG PRO A 17 -3.731 1.584 -4.408 1.00 0.00 C ATOM 250 CD PRO A 17 -4.013 0.279 -3.719 1.00 0.00 C ATOM 0 HA PRO A 17 -0.779 0.100 -4.109 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.874 2.533 -4.876 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.190 1.078 -5.800 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.916 2.425 -3.740 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.380 1.716 -5.274 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.735 0.401 -2.911 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.428 -0.456 -4.409 1.00 0.00 H new ATOM 258 N VAL A 18 -1.788 1.923 -1.646 1.00 0.00 N ATOM 259 CA VAL A 18 -1.323 2.784 -0.562 1.00 0.00 C ATOM 260 C VAL A 18 -0.255 2.078 0.267 1.00 0.00 C ATOM 261 O VAL A 18 0.805 2.639 0.545 1.00 0.00 O ATOM 262 CB VAL A 18 -2.489 3.202 0.360 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.977 3.955 1.579 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.498 4.047 -0.404 1.00 0.00 C ATOM 0 H VAL A 18 -2.748 1.595 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.896 3.678 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.987 2.296 0.706 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.818 4.238 2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.298 3.316 2.143 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.448 4.852 1.257 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.312 4.332 0.262 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.008 4.944 -0.783 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.897 3.471 -1.239 1.00 0.00 H new ATOM 274 N ILE A 19 -0.548 0.843 0.655 1.00 0.00 N ATOM 275 CA ILE A 19 0.372 0.044 1.451 1.00 0.00 C ATOM 276 C ILE A 19 1.588 -0.369 0.629 1.00 0.00 C ATOM 277 O ILE A 19 2.722 -0.307 1.104 1.00 0.00 O ATOM 278 CB ILE A 19 -0.326 -1.218 1.992 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.603 -0.834 2.741 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.611 -1.999 2.900 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.602 -1.965 2.851 1.00 0.00 C ATOM 0 H ILE A 19 -1.423 0.371 0.428 1.00 0.00 H new ATOM 0 HA ILE A 19 0.700 0.661 2.288 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.594 -1.856 1.150 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.339 -0.494 3.743 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.074 0.008 2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.100 -2.887 3.273 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.496 -2.298 2.339 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.909 -1.372 3.741 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.483 -1.621 3.394 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.895 -2.290 1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.149 -2.800 3.386 1.00 0.00 H new ATOM 293 N ALA A 20 1.340 -0.791 -0.608 1.00 0.00 N ATOM 294 CA ALA A 20 2.412 -1.211 -1.503 1.00 0.00 C ATOM 295 C ALA A 20 3.352 -0.050 -1.806 1.00 0.00 C ATOM 296 O ALA A 20 4.564 -0.234 -1.922 1.00 0.00 O ATOM 297 CB ALA A 20 1.832 -1.777 -2.790 1.00 0.00 C ATOM 0 H ALA A 20 0.406 -0.851 -1.013 1.00 0.00 H new ATOM 0 HA ALA A 20 2.988 -1.992 -1.006 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.643 -2.087 -3.449 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.204 -2.637 -2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.233 -1.013 -3.286 1.00 0.00 H new ATOM 303 N GLY A 21 2.784 1.147 -1.932 1.00 0.00 N ATOM 304 CA GLY A 21 3.585 2.324 -2.215 1.00 0.00 C ATOM 305 C GLY A 21 4.576 2.619 -1.108 1.00 0.00 C ATOM 306 O GLY A 21 5.742 2.914 -1.370 1.00 0.00 O ATOM 0 H GLY A 21 1.783 1.322 -1.843 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.122 2.180 -3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.929 3.184 -2.352 1.00 0.00 H new