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= -0.342 K(o=-0.34,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.408 -1.395 -1.061 1.00 0.00 N ATOM 35 CA PHE A 3 -22.150 -2.057 -1.376 1.00 0.00 C ATOM 36 C PHE A 3 -21.218 -1.114 -2.129 1.00 0.00 C ATOM 37 O PHE A 3 -19.999 -1.171 -1.967 1.00 0.00 O ATOM 38 CB PHE A 3 -22.404 -3.316 -2.206 1.00 0.00 C ATOM 39 CG PHE A 3 -21.325 -4.349 -2.060 1.00 0.00 C ATOM 40 CD1 PHE A 3 -20.566 -4.741 -3.150 1.00 0.00 C ATOM 41 CD2 PHE A 3 -21.069 -4.924 -0.827 1.00 0.00 C ATOM 42 CE1 PHE A 3 -19.570 -5.689 -3.012 1.00 0.00 C ATOM 43 CE2 PHE A 3 -20.076 -5.872 -0.683 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.325 -6.256 -1.777 1.00 0.00 C ATOM 0 HA PHE A 3 -21.672 -2.342 -0.439 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.358 -3.752 -1.910 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.493 -3.039 -3.256 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.754 -4.301 -4.118 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -21.653 -4.628 0.032 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -18.984 -5.986 -3.869 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -19.886 -6.313 0.284 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.548 -6.998 -1.667 1.00 0.00 H new ATOM 54 N ALA A 4 -21.800 -0.248 -2.955 1.00 0.00 N ATOM 55 CA ALA A 4 -21.020 0.711 -3.728 1.00 0.00 C ATOM 56 C ALA A 4 -20.409 1.770 -2.819 1.00 0.00 C ATOM 57 O ALA A 4 -19.245 2.139 -2.974 1.00 0.00 O ATOM 58 CB ALA A 4 -21.884 1.365 -4.796 1.00 0.00 C ATOM 0 H ALA A 4 -22.807 -0.192 -3.105 1.00 0.00 H new ATOM 0 HA ALA A 4 -20.210 0.172 -4.219 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -21.285 2.078 -5.363 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -22.271 0.600 -5.469 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.716 1.886 -4.322 1.00 0.00 H new ATOM 64 N GLU A 5 -21.203 2.256 -1.869 1.00 0.00 N ATOM 65 CA GLU A 5 -20.735 3.266 -0.929 1.00 0.00 C ATOM 66 C GLU A 5 -19.651 2.690 -0.028 1.00 0.00 C ATOM 67 O GLU A 5 -18.764 3.408 0.434 1.00 0.00 O ATOM 68 CB GLU A 5 -21.895 3.793 -0.083 1.00 0.00 C ATOM 69 CG GLU A 5 -22.917 4.589 -0.878 1.00 0.00 C ATOM 70 CD GLU A 5 -22.326 5.834 -1.509 1.00 0.00 C ATOM 71 OE1 GLU A 5 -22.168 6.845 -0.793 1.00 0.00 O ATOM 72 OE2 GLU A 5 -22.023 5.799 -2.720 1.00 0.00 O ATOM 0 H GLU A 5 -22.171 1.967 -1.731 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.316 4.095 -1.499 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.396 2.952 0.396 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.496 4.422 0.713 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -23.337 3.955 -1.659 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.739 4.874 -0.222 1.00 0.00 H new ATOM 79 N LEU A 6 -19.732 1.386 0.219 1.00 0.00 N ATOM 80 CA LEU A 6 -18.754 0.704 1.056 1.00 0.00 C ATOM 81 C LEU A 6 -17.616 0.169 0.199 1.00 0.00 C ATOM 82 O LEU A 6 -16.565 -0.208 0.709 1.00 0.00 O ATOM 83 CB LEU A 6 -19.418 -0.448 1.816 1.00 0.00 C ATOM 84 CG LEU A 6 -18.565 -1.090 2.914 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.425 -1.437 4.119 1.00 0.00 C ATOM 86 CD2 LEU A 6 -17.867 -2.337 2.386 1.00 0.00 C ATOM 0 H LEU A 6 -20.466 0.781 -0.150 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.353 1.417 1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.341 -0.080 2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.698 -1.220 1.099 1.00 0.00 H new ATOM 0 HG LEU A 6 -17.805 -0.372 3.224 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -18.804 -1.892 4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -19.884 -0.530 4.512 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.204 -2.138 3.820 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.265 -2.781 3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.613 -3.057 2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.222 -2.067 1.550 1.00 0.00 H new ATOM 98 N GLY A 7 -17.833 0.154 -1.111 1.00 0.00 N ATOM 99 CA GLY A 7 -16.821 -0.340 -2.025 1.00 0.00 C ATOM 100 C GLY A 7 -15.590 0.539 -2.065 1.00 0.00 C ATOM 101 O GLY A 7 -14.469 0.049 -1.953 1.00 0.00 O ATOM 0 H GLY A 7 -18.692 0.475 -1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.532 -1.349 -1.730 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.245 -0.410 -3.027 1.00 0.00 H new ATOM 105 N MET A 8 -15.798 1.841 -2.221 1.00 0.00 N ATOM 106 CA MET A 8 -14.694 2.791 -2.283 1.00 0.00 C ATOM 107 C MET A 8 -14.007 2.926 -0.928 1.00 0.00 C ATOM 108 O MET A 8 -12.780 2.973 -0.848 1.00 0.00 O ATOM 109 CB MET A 8 -15.201 4.155 -2.752 1.00 0.00 C ATOM 110 CG MET A 8 -15.807 4.128 -4.146 1.00 0.00 C ATOM 111 SD MET A 8 -14.584 3.794 -5.427 1.00 0.00 S ATOM 112 CE MET A 8 -15.617 3.797 -6.890 1.00 0.00 C ATOM 0 H MET A 8 -16.722 2.263 -2.307 1.00 0.00 H new ATOM 0 HA MET A 8 -13.963 2.414 -2.998 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.948 4.519 -2.046 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.375 4.866 -2.737 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.586 3.366 -4.185 1.00 0.00 H new ATOM 0 HG3 MET A 8 -16.287 5.085 -4.348 1.00 0.00 H new ATOM 0 HE1 MET A 8 -15.003 3.603 -7.769 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.377 3.021 -6.800 1.00 0.00 H new ATOM 0 HE3 MET A 8 -16.101 4.769 -6.992 1.00 0.00 H new ATOM 122 N ALA A 9 -14.802 2.991 0.134 1.00 0.00 N ATOM 123 CA ALA A 9 -14.264 3.121 1.484 1.00 0.00 C ATOM 124 C ALA A 9 -13.455 1.888 1.874 1.00 0.00 C ATOM 125 O ALA A 9 -12.358 2.000 2.423 1.00 0.00 O ATOM 126 CB ALA A 9 -15.392 3.354 2.480 1.00 0.00 C ATOM 0 H ALA A 9 -15.820 2.956 0.087 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.595 3.981 1.502 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.977 3.449 3.484 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.925 4.269 2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -16.083 2.511 2.451 1.00 0.00 H new ATOM 132 N PHE A 10 -14.004 0.712 1.587 1.00 0.00 N ATOM 133 CA PHE A 10 -13.338 -0.548 1.907 1.00 0.00 C ATOM 134 C PHE A 10 -12.101 -0.757 1.036 1.00 0.00 C ATOM 135 O PHE A 10 -11.051 -1.167 1.530 1.00 0.00 O ATOM 136 CB PHE A 10 -14.317 -1.716 1.742 1.00 0.00 C ATOM 137 CG PHE A 10 -13.666 -3.070 1.699 1.00 0.00 C ATOM 138 CD1 PHE A 10 -12.766 -3.461 2.679 1.00 0.00 C ATOM 139 CD2 PHE A 10 -13.960 -3.952 0.674 1.00 0.00 C ATOM 140 CE1 PHE A 10 -12.171 -4.707 2.635 1.00 0.00 C ATOM 141 CE2 PHE A 10 -13.368 -5.199 0.623 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.471 -5.577 1.605 1.00 0.00 C ATOM 0 H PHE A 10 -14.911 0.604 1.132 1.00 0.00 H new ATOM 0 HA PHE A 10 -13.009 -0.506 2.945 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.031 -1.695 2.566 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.886 -1.570 0.824 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.528 -2.784 3.486 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -14.661 -3.662 -0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.472 -5.000 3.405 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -13.605 -5.878 -0.183 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.006 -6.551 1.567 1.00 0.00 H new ATOM 152 N TRP A 11 -12.226 -0.481 -0.259 1.00 0.00 N ATOM 153 CA TRP A 11 -11.105 -0.646 -1.179 1.00 0.00 C ATOM 154 C TRP A 11 -9.962 0.299 -0.830 1.00 0.00 C ATOM 155 O TRP A 11 -8.796 -0.088 -0.860 1.00 0.00 O ATOM 156 CB TRP A 11 -11.550 -0.421 -2.624 1.00 0.00 C ATOM 157 CG TRP A 11 -11.913 -1.690 -3.333 1.00 0.00 C ATOM 158 CD1 TRP A 11 -13.154 -2.072 -3.757 1.00 0.00 C ATOM 159 CD2 TRP A 11 -11.020 -2.750 -3.697 1.00 0.00 C ATOM 160 NE1 TRP A 11 -13.085 -3.302 -4.367 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.786 -3.739 -4.343 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.646 -2.957 -3.542 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.224 -4.915 -4.833 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -9.089 -4.125 -4.028 1.00 0.00 C ATOM 165 CH2 TRP A 11 -9.877 -5.091 -4.668 1.00 0.00 C ATOM 0 H TRP A 11 -13.086 -0.144 -0.693 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.746 -1.670 -1.079 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.408 0.251 -2.633 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.749 0.077 -3.171 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -14.057 -1.493 -3.631 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -13.873 -3.808 -4.772 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -9.031 -2.217 -3.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.829 -5.661 -5.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -8.029 -4.296 -3.913 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.412 -5.993 -5.038 1.00 0.00 H new ATOM 176 N HIS A 12 -10.303 1.540 -0.503 1.00 0.00 N ATOM 177 CA HIS A 12 -9.300 2.536 -0.141 1.00 0.00 C ATOM 178 C HIS A 12 -8.643 2.188 1.190 1.00 0.00 C ATOM 179 O HIS A 12 -7.432 2.342 1.354 1.00 0.00 O ATOM 180 CB HIS A 12 -9.930 3.928 -0.068 1.00 0.00 C ATOM 181 CG HIS A 12 -10.237 4.517 -1.409 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.664 3.782 -2.493 1.00 0.00 N ATOM 183 CD2 HIS A 12 -10.171 5.805 -1.833 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.841 4.626 -3.518 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.556 5.866 -3.170 1.00 0.00 N ATOM 0 H HIS A 12 -11.264 1.881 -0.481 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.532 2.537 -0.914 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.850 3.871 0.514 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.255 4.596 0.467 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.868 6.648 -1.230 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.174 4.330 -4.502 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.607 6.698 -3.758 1.00 0.00 H new ATOM 193 N ASP A 13 -9.449 1.720 2.138 1.00 0.00 N ATOM 194 CA ASP A 13 -8.948 1.355 3.458 1.00 0.00 C ATOM 195 C ASP A 13 -7.997 0.166 3.372 1.00 0.00 C ATOM 196 O ASP A 13 -6.954 0.153 4.023 1.00 0.00 O ATOM 197 CB ASP A 13 -10.111 1.022 4.395 1.00 0.00 C ATOM 198 CG ASP A 13 -9.648 0.695 5.801 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.328 -0.484 6.062 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.605 1.618 6.642 1.00 0.00 O ATOM 0 H ASP A 13 -10.453 1.585 2.016 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.400 2.208 3.857 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.799 1.867 4.430 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.667 0.175 3.993 1.00 0.00 H new ATOM 205 N LEU A 14 -8.364 -0.833 2.574 1.00 0.00 N ATOM 206 CA LEU A 14 -7.529 -2.017 2.407 1.00 0.00 C ATOM 207 C LEU A 14 -6.309 -1.696 1.556 1.00 0.00 C ATOM 208 O LEU A 14 -5.251 -2.295 1.724 1.00 0.00 O ATOM 209 CB LEU A 14 -8.330 -3.177 1.798 1.00 0.00 C ATOM 210 CG LEU A 14 -8.563 -3.120 0.288 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.387 -3.736 -0.452 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.853 -3.839 -0.073 1.00 0.00 C ATOM 0 H LEU A 14 -9.230 -0.846 2.035 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.186 -2.330 3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.813 -4.108 2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.300 -3.220 2.293 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.652 -2.076 -0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.567 -3.688 -1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.477 -3.185 -0.212 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.272 -4.777 -0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.007 -3.791 -1.151 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.788 -4.882 0.238 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.691 -3.361 0.435 1.00 0.00 H new ATOM 224 N ALA A 15 -6.469 -0.747 0.641 1.00 0.00 N ATOM 225 CA ALA A 15 -5.384 -0.346 -0.247 1.00 0.00 C ATOM 226 C ALA A 15 -4.290 0.403 0.505 1.00 0.00 C ATOM 227 O ALA A 15 -3.113 0.281 0.176 1.00 0.00 O ATOM 228 CB ALA A 15 -5.918 0.505 -1.388 1.00 0.00 C ATOM 0 H ALA A 15 -7.342 -0.240 0.494 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.942 -1.254 -0.658 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.095 0.796 -2.041 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.649 -0.068 -1.958 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.393 1.399 -0.984 1.00 0.00 H new ATOM 234 N ALA A 16 -4.684 1.184 1.508 1.00 0.00 N ATOM 235 CA ALA A 16 -3.730 1.962 2.295 1.00 0.00 C ATOM 236 C ALA A 16 -2.537 1.110 2.756 1.00 0.00 C ATOM 237 O ALA A 16 -1.389 1.462 2.483 1.00 0.00 O ATOM 238 CB ALA A 16 -4.430 2.621 3.479 1.00 0.00 C ATOM 0 H ALA A 16 -5.656 1.295 1.795 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.329 2.745 1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.706 3.197 4.055 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.214 3.285 3.115 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.871 1.853 4.114 1.00 0.00 H new ATOM 244 N PRO A 17 -2.778 -0.020 3.459 1.00 0.00 N ATOM 245 CA PRO A 17 -1.695 -0.895 3.928 1.00 0.00 C ATOM 246 C PRO A 17 -1.038 -1.672 2.790 1.00 0.00 C ATOM 247 O PRO A 17 0.126 -2.062 2.884 1.00 0.00 O ATOM 248 CB PRO A 17 -2.405 -1.854 4.884 1.00 0.00 C ATOM 249 CG PRO A 17 -3.811 -1.896 4.406 1.00 0.00 C ATOM 250 CD PRO A 17 -4.104 -0.526 3.864 1.00 0.00 C ATOM 0 HA PRO A 17 -0.886 -0.328 4.389 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.950 -2.844 4.861 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.348 -1.501 5.914 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.939 -2.656 3.635 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.492 -2.148 5.219 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.792 -0.568 3.019 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.564 0.113 4.618 1.00 0.00 H new ATOM 258 N VAL A 18 -1.792 -1.895 1.715 1.00 0.00 N ATOM 259 CA VAL A 18 -1.279 -2.624 0.560 1.00 0.00 C ATOM 260 C VAL A 18 -0.211 -1.807 -0.160 1.00 0.00 C ATOM 261 O VAL A 18 0.856 -2.318 -0.502 1.00 0.00 O ATOM 262 CB VAL A 18 -2.412 -2.972 -0.432 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.848 -3.549 -1.723 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.398 -3.943 0.201 1.00 0.00 C ATOM 0 H VAL A 18 -2.758 -1.581 1.621 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.839 -3.551 0.929 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.942 -2.051 -0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.666 -3.785 -2.404 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.187 -2.819 -2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.287 -4.457 -1.501 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.188 -4.176 -0.513 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.878 -4.860 0.479 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.835 -3.490 1.091 1.00 0.00 H new ATOM 274 N ILE A 19 -0.514 -0.535 -0.384 1.00 0.00 N ATOM 275 CA ILE A 19 0.404 0.373 -1.057 1.00 0.00 C ATOM 276 C ILE A 19 1.600 0.693 -0.168 1.00 0.00 C ATOM 277 O ILE A 19 2.739 0.742 -0.635 1.00 0.00 O ATOM 278 CB ILE A 19 -0.306 1.682 -1.449 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.538 1.374 -2.302 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.647 2.603 -2.197 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.559 2.490 -2.316 1.00 0.00 C ATOM 0 H ILE A 19 -1.397 -0.106 -0.106 1.00 0.00 H new ATOM 0 HA ILE A 19 0.755 -0.126 -1.961 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.628 2.192 -0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.220 1.171 -3.325 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.010 0.465 -1.929 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.128 3.523 -2.466 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.499 2.840 -1.560 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.998 2.107 -3.102 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.405 2.202 -2.940 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.906 2.679 -1.300 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.103 3.395 -2.718 1.00 0.00 H new ATOM 293 N ALA A 20 1.333 0.914 1.116 1.00 0.00 N ATOM 294 CA ALA A 20 2.386 1.226 2.073 1.00 0.00 C ATOM 295 C ALA A 20 3.330 0.042 2.244 1.00 0.00 C ATOM 296 O ALA A 20 4.535 0.217 2.426 1.00 0.00 O ATOM 297 CB ALA A 20 1.783 1.626 3.412 1.00 0.00 C ATOM 0 H ALA A 20 0.395 0.882 1.516 1.00 0.00 H new ATOM 0 HA ALA A 20 2.962 2.066 1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.582 1.856 4.117 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.152 2.505 3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.182 0.804 3.801 1.00 0.00 H new ATOM 303 N GLY A 21 2.773 -1.165 2.183 1.00 0.00 N ATOM 304 CA GLY A 21 3.581 -2.362 2.322 1.00 0.00 C ATOM 305 C GLY A 21 4.573 -2.509 1.186 1.00 0.00 C ATOM 306 O GLY A 21 5.742 -2.830 1.407 1.00 0.00 O ATOM 0 H GLY A 21 1.777 -1.334 2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.117 -2.330 3.270 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.932 -3.237 2.352 1.00 0.00 H new