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= -0.348 K(o=-0.35,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.315 -0.917 -1.719 1.00 0.00 N ATOM 35 CA PHE A 3 -22.077 -1.585 -2.094 1.00 0.00 C ATOM 36 C PHE A 3 -21.077 -0.585 -2.664 1.00 0.00 C ATOM 37 O PHE A 3 -19.868 -0.731 -2.488 1.00 0.00 O ATOM 38 CB PHE A 3 -22.360 -2.687 -3.114 1.00 0.00 C ATOM 39 CG PHE A 3 -21.351 -3.797 -3.084 1.00 0.00 C ATOM 40 CD1 PHE A 3 -21.237 -4.607 -1.968 1.00 0.00 C ATOM 41 CD2 PHE A 3 -20.520 -4.029 -4.167 1.00 0.00 C ATOM 42 CE1 PHE A 3 -20.312 -5.631 -1.930 1.00 0.00 C ATOM 43 CE2 PHE A 3 -19.591 -5.052 -4.136 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.487 -5.854 -3.016 1.00 0.00 C ATOM 0 HA PHE A 3 -21.644 -2.034 -1.200 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.351 -3.101 -2.926 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.381 -2.251 -4.113 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -21.879 -4.436 -1.117 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.598 -3.404 -5.045 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -20.233 -6.257 -1.053 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -18.947 -5.224 -4.986 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.762 -6.654 -2.989 1.00 0.00 H new ATOM 54 N ALA A 4 -21.593 0.428 -3.355 1.00 0.00 N ATOM 55 CA ALA A 4 -20.748 1.456 -3.949 1.00 0.00 C ATOM 56 C ALA A 4 -20.127 2.338 -2.872 1.00 0.00 C ATOM 57 O ALA A 4 -18.954 2.703 -2.954 1.00 0.00 O ATOM 58 CB ALA A 4 -21.549 2.300 -4.928 1.00 0.00 C ATOM 0 H ALA A 4 -22.592 0.558 -3.516 1.00 0.00 H new ATOM 0 HA ALA A 4 -19.942 0.962 -4.491 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -20.904 3.063 -5.363 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -21.943 1.663 -5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.375 2.780 -4.404 1.00 0.00 H new ATOM 64 N GLU A 5 -20.923 2.678 -1.862 1.00 0.00 N ATOM 65 CA GLU A 5 -20.450 3.516 -0.767 1.00 0.00 C ATOM 66 C GLU A 5 -19.446 2.760 0.095 1.00 0.00 C ATOM 67 O GLU A 5 -18.466 3.333 0.571 1.00 0.00 O ATOM 68 CB GLU A 5 -21.625 3.992 0.089 1.00 0.00 C ATOM 69 CG GLU A 5 -22.532 4.983 -0.623 1.00 0.00 C ATOM 70 CD GLU A 5 -21.809 6.255 -1.019 1.00 0.00 C ATOM 71 OE1 GLU A 5 -21.278 6.310 -2.148 1.00 0.00 O ATOM 72 OE2 GLU A 5 -21.773 7.197 -0.199 1.00 0.00 O ATOM 0 H GLU A 5 -21.897 2.386 -1.780 1.00 0.00 H new ATOM 0 HA GLU A 5 -19.953 4.386 -1.195 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.214 3.128 0.396 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.239 4.453 0.998 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -22.948 4.513 -1.514 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.371 5.233 0.026 1.00 0.00 H new ATOM 79 N LEU A 6 -19.696 1.468 0.291 1.00 0.00 N ATOM 80 CA LEU A 6 -18.808 0.633 1.088 1.00 0.00 C ATOM 81 C LEU A 6 -17.621 0.181 0.250 1.00 0.00 C ATOM 82 O LEU A 6 -16.629 -0.319 0.775 1.00 0.00 O ATOM 83 CB LEU A 6 -19.560 -0.587 1.628 1.00 0.00 C ATOM 84 CG LEU A 6 -18.856 -1.336 2.762 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.860 -1.762 3.822 1.00 0.00 C ATOM 86 CD2 LEU A 6 -18.111 -2.548 2.221 1.00 0.00 C ATOM 0 H LEU A 6 -20.505 0.979 -0.091 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.445 1.221 1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.539 -0.264 1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.731 -1.282 0.806 1.00 0.00 H new ATOM 0 HG LEU A 6 -18.132 -0.662 3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.342 -2.293 4.621 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.352 -0.880 4.232 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.606 -2.418 3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.617 -3.068 3.042 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.817 -3.223 1.737 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.365 -2.223 1.496 1.00 0.00 H new ATOM 98 N GLY A 7 -17.730 0.373 -1.060 1.00 0.00 N ATOM 99 CA GLY A 7 -16.664 -0.023 -1.959 1.00 0.00 C ATOM 100 C GLY A 7 -15.429 0.844 -1.821 1.00 0.00 C ATOM 101 O GLY A 7 -14.316 0.334 -1.730 1.00 0.00 O ATOM 0 H GLY A 7 -18.539 0.796 -1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.397 -1.062 -1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.024 0.026 -2.987 1.00 0.00 H new ATOM 105 N MET A 8 -15.626 2.158 -1.801 1.00 0.00 N ATOM 106 CA MET A 8 -14.515 3.096 -1.684 1.00 0.00 C ATOM 107 C MET A 8 -13.878 3.040 -0.298 1.00 0.00 C ATOM 108 O MET A 8 -12.655 3.017 -0.172 1.00 0.00 O ATOM 109 CB MET A 8 -14.991 4.518 -1.988 1.00 0.00 C ATOM 110 CG MET A 8 -15.515 4.687 -3.405 1.00 0.00 C ATOM 111 SD MET A 8 -14.236 4.432 -4.650 1.00 0.00 S ATOM 112 CE MET A 8 -15.194 4.591 -6.155 1.00 0.00 C ATOM 0 H MET A 8 -16.544 2.598 -1.864 1.00 0.00 H new ATOM 0 HA MET A 8 -13.757 2.807 -2.412 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.777 4.789 -1.283 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.166 5.212 -1.828 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.328 3.981 -3.575 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.933 5.688 -3.517 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.541 4.458 -7.018 1.00 0.00 H new ATOM 0 HE2 MET A 8 -15.976 3.831 -6.171 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.649 5.581 -6.194 1.00 0.00 H new ATOM 122 N ALA A 9 -14.709 3.022 0.738 1.00 0.00 N ATOM 123 CA ALA A 9 -14.215 2.966 2.111 1.00 0.00 C ATOM 124 C ALA A 9 -13.424 1.686 2.358 1.00 0.00 C ATOM 125 O ALA A 9 -12.347 1.714 2.954 1.00 0.00 O ATOM 126 CB ALA A 9 -15.372 3.069 3.093 1.00 0.00 C ATOM 0 H ALA A 9 -15.725 3.045 0.655 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.545 3.812 2.264 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.989 3.026 4.113 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.895 4.013 2.941 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -16.063 2.242 2.930 1.00 0.00 H new ATOM 132 N PHE A 10 -13.967 0.566 1.894 1.00 0.00 N ATOM 133 CA PHE A 10 -13.322 -0.732 2.062 1.00 0.00 C ATOM 134 C PHE A 10 -12.055 -0.837 1.215 1.00 0.00 C ATOM 135 O PHE A 10 -11.016 -1.283 1.700 1.00 0.00 O ATOM 136 CB PHE A 10 -14.306 -1.851 1.701 1.00 0.00 C ATOM 137 CG PHE A 10 -13.673 -3.201 1.508 1.00 0.00 C ATOM 138 CD1 PHE A 10 -13.958 -3.946 0.376 1.00 0.00 C ATOM 139 CD2 PHE A 10 -12.800 -3.725 2.449 1.00 0.00 C ATOM 140 CE1 PHE A 10 -13.385 -5.188 0.184 1.00 0.00 C ATOM 141 CE2 PHE A 10 -12.224 -4.967 2.263 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.517 -5.699 1.129 1.00 0.00 C ATOM 0 H PHE A 10 -14.857 0.531 1.396 1.00 0.00 H new ATOM 0 HA PHE A 10 -13.028 -0.837 3.106 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.057 -1.925 2.488 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.830 -1.575 0.786 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -14.637 -3.551 -0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -12.568 -3.156 3.337 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.615 -5.759 -0.704 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.546 -5.365 3.003 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.068 -6.670 0.981 1.00 0.00 H new ATOM 152 N TRP A 11 -12.144 -0.429 -0.047 1.00 0.00 N ATOM 153 CA TRP A 11 -10.994 -0.485 -0.944 1.00 0.00 C ATOM 154 C TRP A 11 -9.856 0.389 -0.431 1.00 0.00 C ATOM 155 O TRP A 11 -8.690 0.004 -0.498 1.00 0.00 O ATOM 156 CB TRP A 11 -11.388 -0.055 -2.358 1.00 0.00 C ATOM 157 CG TRP A 11 -11.751 -1.207 -3.246 1.00 0.00 C ATOM 158 CD1 TRP A 11 -12.988 -1.509 -3.741 1.00 0.00 C ATOM 159 CD2 TRP A 11 -10.864 -2.217 -3.741 1.00 0.00 C ATOM 160 NE1 TRP A 11 -12.922 -2.640 -4.518 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.629 -3.093 -4.534 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.495 -2.462 -3.594 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.070 -4.196 -5.175 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -8.943 -3.557 -4.231 1.00 0.00 C ATOM 165 CH2 TRP A 11 -9.729 -4.412 -5.014 1.00 0.00 C ATOM 0 H TRP A 11 -12.995 -0.058 -0.470 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.648 -1.518 -0.975 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.233 0.631 -2.300 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.561 0.495 -2.807 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -13.887 -0.941 -3.549 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -13.708 -3.072 -5.004 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -8.881 -1.807 -2.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.674 -4.858 -5.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.887 -3.757 -4.123 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.267 -5.259 -5.500 1.00 0.00 H new ATOM 176 N HIS A 12 -10.201 1.563 0.083 1.00 0.00 N ATOM 177 CA HIS A 12 -9.203 2.486 0.611 1.00 0.00 C ATOM 178 C HIS A 12 -8.559 1.924 1.875 1.00 0.00 C ATOM 179 O HIS A 12 -7.352 2.052 2.077 1.00 0.00 O ATOM 180 CB HIS A 12 -9.836 3.848 0.908 1.00 0.00 C ATOM 181 CG HIS A 12 -10.126 4.657 -0.320 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.466 4.110 -1.537 1.00 0.00 N ATOM 183 CD2 HIS A 12 -10.121 6.002 -0.502 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.653 5.116 -2.402 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.456 6.285 -1.824 1.00 0.00 N ATOM 0 H HIS A 12 -11.162 1.898 0.146 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.429 2.614 -0.146 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.764 3.695 1.459 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.169 4.415 1.557 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.894 6.736 0.257 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.929 4.986 -3.438 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.533 7.206 -2.256 1.00 0.00 H new ATOM 193 N ASP A 13 -9.373 1.300 2.722 1.00 0.00 N ATOM 194 CA ASP A 13 -8.880 0.725 3.969 1.00 0.00 C ATOM 195 C ASP A 13 -7.948 -0.455 3.709 1.00 0.00 C ATOM 196 O ASP A 13 -6.910 -0.584 4.357 1.00 0.00 O ATOM 197 CB ASP A 13 -10.050 0.274 4.844 1.00 0.00 C ATOM 198 CG ASP A 13 -9.590 -0.269 6.183 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.460 -1.505 6.309 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.359 0.542 7.104 1.00 0.00 O ATOM 0 H ASP A 13 -10.374 1.180 2.568 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.315 1.499 4.489 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.724 1.115 5.007 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.619 -0.493 4.319 1.00 0.00 H new ATOM 205 N LEU A 14 -8.324 -1.319 2.770 1.00 0.00 N ATOM 206 CA LEU A 14 -7.507 -2.481 2.436 1.00 0.00 C ATOM 207 C LEU A 14 -6.272 -2.069 1.644 1.00 0.00 C ATOM 208 O LEU A 14 -5.228 -2.710 1.731 1.00 0.00 O ATOM 209 CB LEU A 14 -8.326 -3.517 1.656 1.00 0.00 C ATOM 210 CG LEU A 14 -8.545 -3.219 0.173 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.403 -3.785 -0.657 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.875 -3.795 -0.287 1.00 0.00 C ATOM 0 H LEU A 14 -9.185 -1.237 2.229 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.176 -2.938 3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.829 -4.483 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.301 -3.615 2.134 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.567 -2.138 0.034 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.575 -3.564 -1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.464 -3.333 -0.340 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.351 -4.865 -0.516 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.020 -3.576 -1.345 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.876 -4.875 -0.136 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.684 -3.348 0.290 1.00 0.00 H new ATOM 224 N ALA A 15 -6.404 -0.999 0.866 1.00 0.00 N ATOM 225 CA ALA A 15 -5.302 -0.505 0.048 1.00 0.00 C ATOM 226 C ALA A 15 -4.203 0.120 0.900 1.00 0.00 C ATOM 227 O ALA A 15 -3.025 0.015 0.569 1.00 0.00 O ATOM 228 CB ALA A 15 -5.806 0.496 -0.980 1.00 0.00 C ATOM 0 H ALA A 15 -7.264 -0.457 0.785 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.872 -1.361 -0.473 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.969 0.853 -1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.538 0.015 -1.628 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.272 1.339 -0.469 1.00 0.00 H new ATOM 234 N ALA A 16 -4.593 0.777 1.989 1.00 0.00 N ATOM 235 CA ALA A 16 -3.632 1.428 2.876 1.00 0.00 C ATOM 236 C ALA A 16 -2.460 0.500 3.227 1.00 0.00 C ATOM 237 O ALA A 16 -1.302 0.865 3.019 1.00 0.00 O ATOM 238 CB ALA A 16 -4.327 1.939 4.134 1.00 0.00 C ATOM 0 H ALA A 16 -5.566 0.873 2.279 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.214 2.282 2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.596 2.421 4.783 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.097 2.659 3.857 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.785 1.103 4.662 1.00 0.00 H new ATOM 244 N PRO A 17 -2.730 -0.712 3.763 1.00 0.00 N ATOM 245 CA PRO A 17 -1.670 -1.666 4.116 1.00 0.00 C ATOM 246 C PRO A 17 -1.021 -2.304 2.889 1.00 0.00 C ATOM 247 O PRO A 17 0.150 -2.683 2.922 1.00 0.00 O ATOM 248 CB PRO A 17 -2.406 -2.725 4.936 1.00 0.00 C ATOM 249 CG PRO A 17 -3.814 -2.671 4.461 1.00 0.00 C ATOM 250 CD PRO A 17 -4.072 -1.240 4.085 1.00 0.00 C ATOM 0 HA PRO A 17 -0.852 -1.181 4.649 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.975 -3.714 4.781 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.341 -2.513 6.003 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.963 -3.331 3.607 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.501 -2.999 5.241 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.746 -1.166 3.232 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.533 -0.688 4.904 1.00 0.00 H new ATOM 258 N VAL A 18 -1.789 -2.420 1.808 1.00 0.00 N ATOM 259 CA VAL A 18 -1.290 -3.017 0.573 1.00 0.00 C ATOM 260 C VAL A 18 -0.205 -2.148 -0.056 1.00 0.00 C ATOM 261 O VAL A 18 0.848 -2.641 -0.459 1.00 0.00 O ATOM 262 CB VAL A 18 -2.432 -3.225 -0.446 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.882 -3.620 -1.809 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.413 -4.273 0.060 1.00 0.00 C ATOM 0 H VAL A 18 -2.759 -2.108 1.763 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.865 -3.987 0.833 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.962 -2.279 -0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.707 -3.760 -2.508 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.224 -2.833 -2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.321 -4.550 -1.719 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.211 -4.407 -0.670 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.892 -5.219 0.205 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.840 -3.944 1.008 1.00 0.00 H new ATOM 274 N ILE A 19 -0.477 -0.852 -0.134 1.00 0.00 N ATOM 275 CA ILE A 19 0.459 0.103 -0.710 1.00 0.00 C ATOM 276 C ILE A 19 1.673 0.293 0.192 1.00 0.00 C ATOM 277 O ILE A 19 2.810 0.308 -0.277 1.00 0.00 O ATOM 278 CB ILE A 19 -0.222 1.464 -0.939 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.461 1.290 -1.819 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.750 2.450 -1.570 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.463 2.414 -1.683 1.00 0.00 C ATOM 0 H ILE A 19 -1.347 -0.436 0.198 1.00 0.00 H new ATOM 0 HA ILE A 19 0.789 -0.300 -1.667 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.533 1.865 0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.149 1.217 -2.861 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.947 0.348 -1.565 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.250 3.406 -1.724 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.606 2.590 -0.910 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.092 2.061 -2.529 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.315 2.223 -2.336 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.804 2.474 -0.650 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.993 3.356 -1.966 1.00 0.00 H new ATOM 293 N ALA A 20 1.421 0.439 1.489 1.00 0.00 N ATOM 294 CA ALA A 20 2.490 0.628 2.462 1.00 0.00 C ATOM 295 C ALA A 20 3.459 -0.550 2.449 1.00 0.00 C ATOM 296 O ALA A 20 4.663 -0.378 2.643 1.00 0.00 O ATOM 297 CB ALA A 20 1.906 0.819 3.854 1.00 0.00 C ATOM 0 H ALA A 20 0.483 0.430 1.891 1.00 0.00 H new ATOM 0 HA ALA A 20 3.046 1.524 2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.714 0.959 4.572 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.259 1.696 3.860 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.325 -0.062 4.129 1.00 0.00 H new ATOM 303 N GLY A 21 2.925 -1.746 2.216 1.00 0.00 N ATOM 304 CA GLY A 21 3.756 -2.936 2.182 1.00 0.00 C ATOM 305 C GLY A 21 4.697 -2.952 0.994 1.00 0.00 C ATOM 306 O GLY A 21 5.881 -3.260 1.136 1.00 0.00 O ATOM 0 H GLY A 21 1.932 -1.912 2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.337 -2.996 3.102 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.119 -3.820 2.149 1.00 0.00 H new