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= -0.328 K(o=-0.33,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.391 -1.003 -1.416 1.00 0.00 N ATOM 35 CA PHE A 3 -22.154 -1.747 -1.600 1.00 0.00 C ATOM 36 C PHE A 3 -21.120 -0.874 -2.297 1.00 0.00 C ATOM 37 O PHE A 3 -19.922 -0.978 -2.030 1.00 0.00 O ATOM 38 CB PHE A 3 -22.405 -3.016 -2.414 1.00 0.00 C ATOM 39 CG PHE A 3 -21.394 -4.090 -2.144 1.00 0.00 C ATOM 40 CD1 PHE A 3 -21.336 -4.696 -0.902 1.00 0.00 C ATOM 41 CD2 PHE A 3 -20.500 -4.488 -3.124 1.00 0.00 C ATOM 42 CE1 PHE A 3 -20.406 -5.681 -0.638 1.00 0.00 C ATOM 43 CE2 PHE A 3 -19.566 -5.474 -2.868 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.519 -6.071 -1.623 1.00 0.00 C ATOM 0 HA PHE A 3 -21.774 -2.036 -0.620 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.401 -3.396 -2.188 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.392 -2.770 -3.476 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -22.027 -4.395 -0.129 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.533 -4.023 -4.098 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -20.372 -6.146 0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -18.874 -5.777 -3.640 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.790 -6.841 -1.420 1.00 0.00 H new ATOM 54 N ALA A 4 -21.594 -0.012 -3.191 1.00 0.00 N ATOM 55 CA ALA A 4 -20.717 0.893 -3.919 1.00 0.00 C ATOM 56 C ALA A 4 -20.111 1.918 -2.970 1.00 0.00 C ATOM 57 O ALA A 4 -18.952 2.305 -3.114 1.00 0.00 O ATOM 58 CB ALA A 4 -21.479 1.588 -5.037 1.00 0.00 C ATOM 0 H ALA A 4 -22.582 0.077 -3.428 1.00 0.00 H new ATOM 0 HA ALA A 4 -19.909 0.311 -4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -20.808 2.261 -5.571 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -21.871 0.842 -5.729 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.305 2.160 -4.614 1.00 0.00 H new ATOM 64 N GLU A 5 -20.908 2.352 -1.996 1.00 0.00 N ATOM 65 CA GLU A 5 -20.450 3.326 -1.014 1.00 0.00 C ATOM 66 C GLU A 5 -19.387 2.709 -0.113 1.00 0.00 C ATOM 67 O GLU A 5 -18.382 3.344 0.205 1.00 0.00 O ATOM 68 CB GLU A 5 -21.621 3.834 -0.170 1.00 0.00 C ATOM 69 CG GLU A 5 -22.614 4.679 -0.951 1.00 0.00 C ATOM 70 CD GLU A 5 -23.485 5.534 -0.050 1.00 0.00 C ATOM 71 OE1 GLU A 5 -23.399 6.776 -0.148 1.00 0.00 O ATOM 72 OE2 GLU A 5 -24.249 4.962 0.755 1.00 0.00 O ATOM 0 H GLU A 5 -21.872 2.044 -1.868 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.015 4.171 -1.548 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.144 2.980 0.262 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.231 4.422 0.661 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -22.072 5.323 -1.644 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.248 4.027 -1.551 1.00 0.00 H new ATOM 79 N LEU A 6 -19.619 1.464 0.294 1.00 0.00 N ATOM 80 CA LEU A 6 -18.680 0.752 1.150 1.00 0.00 C ATOM 81 C LEU A 6 -17.524 0.210 0.321 1.00 0.00 C ATOM 82 O LEU A 6 -16.495 -0.194 0.858 1.00 0.00 O ATOM 83 CB LEU A 6 -19.388 -0.400 1.872 1.00 0.00 C ATOM 84 CG LEU A 6 -18.631 -0.992 3.063 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.598 -1.347 4.182 1.00 0.00 C ATOM 86 CD2 LEU A 6 -17.844 -2.224 2.638 1.00 0.00 C ATOM 0 H LEU A 6 -20.450 0.929 0.044 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.290 1.447 1.893 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.359 -0.047 2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.578 -1.196 1.152 1.00 0.00 H new ATOM 0 HG LEU A 6 -17.930 -0.243 3.431 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.044 -1.767 5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.124 -0.449 4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.320 -2.080 3.821 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.312 -2.631 3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.529 -2.976 2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.126 -1.949 1.865 1.00 0.00 H new ATOM 98 N GLY A 7 -17.698 0.223 -0.997 1.00 0.00 N ATOM 99 CA GLY A 7 -16.666 -0.274 -1.887 1.00 0.00 C ATOM 100 C GLY A 7 -15.421 0.588 -1.879 1.00 0.00 C ATOM 101 O GLY A 7 -14.312 0.080 -1.739 1.00 0.00 O ATOM 0 H GLY A 7 -18.536 0.569 -1.464 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.401 -1.291 -1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.061 -0.325 -2.902 1.00 0.00 H new ATOM 105 N MET A 8 -15.604 1.896 -2.024 1.00 0.00 N ATOM 106 CA MET A 8 -14.480 2.826 -2.041 1.00 0.00 C ATOM 107 C MET A 8 -13.791 2.889 -0.682 1.00 0.00 C ATOM 108 O MET A 8 -12.566 2.844 -0.599 1.00 0.00 O ATOM 109 CB MET A 8 -14.954 4.223 -2.450 1.00 0.00 C ATOM 110 CG MET A 8 -15.598 4.267 -3.826 1.00 0.00 C ATOM 111 SD MET A 8 -14.454 3.802 -5.140 1.00 0.00 S ATOM 112 CE MET A 8 -15.521 3.898 -6.575 1.00 0.00 C ATOM 0 H MET A 8 -16.518 2.336 -2.131 1.00 0.00 H new ATOM 0 HA MET A 8 -13.758 2.462 -2.772 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.669 4.586 -1.711 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.104 4.905 -2.433 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.457 3.597 -3.843 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.974 5.272 -4.015 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.954 3.637 -7.468 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.353 3.203 -6.457 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.907 4.913 -6.674 1.00 0.00 H new ATOM 122 N ALA A 9 -14.582 2.996 0.380 1.00 0.00 N ATOM 123 CA ALA A 9 -14.039 3.068 1.732 1.00 0.00 C ATOM 124 C ALA A 9 -13.249 1.810 2.082 1.00 0.00 C ATOM 125 O ALA A 9 -12.145 1.888 2.621 1.00 0.00 O ATOM 126 CB ALA A 9 -15.160 3.283 2.737 1.00 0.00 C ATOM 0 H ALA A 9 -15.600 3.035 0.331 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.354 3.915 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.742 3.335 3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.678 4.215 2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.864 2.453 2.679 1.00 0.00 H new ATOM 132 N PHE A 10 -13.822 0.652 1.770 1.00 0.00 N ATOM 133 CA PHE A 10 -13.181 -0.629 2.054 1.00 0.00 C ATOM 134 C PHE A 10 -11.953 -0.848 1.171 1.00 0.00 C ATOM 135 O PHE A 10 -10.907 -1.282 1.653 1.00 0.00 O ATOM 136 CB PHE A 10 -14.188 -1.768 1.863 1.00 0.00 C ATOM 137 CG PHE A 10 -13.567 -3.134 1.769 1.00 0.00 C ATOM 138 CD1 PHE A 10 -12.686 -3.586 2.739 1.00 0.00 C ATOM 139 CD2 PHE A 10 -13.872 -3.965 0.705 1.00 0.00 C ATOM 140 CE1 PHE A 10 -12.121 -4.843 2.648 1.00 0.00 C ATOM 141 CE2 PHE A 10 -13.309 -5.223 0.608 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.432 -5.663 1.580 1.00 0.00 C ATOM 0 H PHE A 10 -14.733 0.574 1.318 1.00 0.00 H new ATOM 0 HA PHE A 10 -12.843 -0.618 3.090 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -14.892 -1.758 2.695 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.763 -1.580 0.957 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.439 -2.948 3.575 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -14.558 -3.626 -0.058 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.437 -5.185 3.411 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -13.555 -5.862 -0.227 1.00 0.00 H new ATOM 0 HZ PHE A 10 -11.990 -6.646 1.506 1.00 0.00 H new ATOM 152 N TRP A 11 -12.084 -0.553 -0.119 1.00 0.00 N ATOM 153 CA TRP A 11 -10.976 -0.727 -1.052 1.00 0.00 C ATOM 154 C TRP A 11 -9.812 0.188 -0.699 1.00 0.00 C ATOM 155 O TRP A 11 -8.654 -0.224 -0.737 1.00 0.00 O ATOM 156 CB TRP A 11 -11.429 -0.464 -2.488 1.00 0.00 C ATOM 157 CG TRP A 11 -11.892 -1.700 -3.198 1.00 0.00 C ATOM 158 CD1 TRP A 11 -13.162 -1.985 -3.608 1.00 0.00 C ATOM 159 CD2 TRP A 11 -11.086 -2.822 -3.579 1.00 0.00 C ATOM 160 NE1 TRP A 11 -13.195 -3.213 -4.222 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.933 -3.747 -4.217 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.729 -3.133 -3.443 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.469 -4.960 -4.719 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -9.269 -4.338 -3.942 1.00 0.00 C ATOM 165 CH2 TRP A 11 -10.136 -5.238 -4.573 1.00 0.00 C ATOM 0 H TRP A 11 -12.941 -0.194 -0.540 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.639 -1.761 -0.973 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.238 0.266 -2.479 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.605 -0.020 -3.046 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -14.016 -1.339 -3.470 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -14.024 -3.656 -4.618 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -9.053 -2.445 -2.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -12.136 -5.656 -5.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -8.223 -4.589 -3.843 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.746 -6.171 -4.952 1.00 0.00 H new ATOM 176 N HIS A 12 -10.128 1.431 -0.360 1.00 0.00 N ATOM 177 CA HIS A 12 -9.110 2.408 0.005 1.00 0.00 C ATOM 178 C HIS A 12 -8.450 2.037 1.330 1.00 0.00 C ATOM 179 O HIS A 12 -7.238 2.180 1.491 1.00 0.00 O ATOM 180 CB HIS A 12 -9.724 3.806 0.095 1.00 0.00 C ATOM 181 CG HIS A 12 -10.052 4.401 -1.240 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.493 3.669 -2.320 1.00 0.00 N ATOM 183 CD2 HIS A 12 -9.998 5.691 -1.659 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.687 4.518 -3.339 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.401 5.757 -2.989 1.00 0.00 N ATOM 0 H HIS A 12 -11.083 1.787 -0.330 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.345 2.407 -0.771 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.632 3.757 0.695 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.031 4.466 0.618 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.691 6.533 -1.056 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.033 4.225 -4.319 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.463 6.591 -3.573 1.00 0.00 H new ATOM 193 N ASP A 13 -9.256 1.564 2.275 1.00 0.00 N ATOM 194 CA ASP A 13 -8.750 1.179 3.588 1.00 0.00 C ATOM 195 C ASP A 13 -7.823 -0.028 3.487 1.00 0.00 C ATOM 196 O ASP A 13 -6.774 -0.065 4.127 1.00 0.00 O ATOM 197 CB ASP A 13 -9.911 0.866 4.533 1.00 0.00 C ATOM 198 CG ASP A 13 -9.441 0.489 5.925 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.163 1.406 6.727 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.354 -0.723 6.214 1.00 0.00 O ATOM 0 H ASP A 13 -10.261 1.438 2.156 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.179 2.018 3.987 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.567 1.734 4.597 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.502 0.049 4.119 1.00 0.00 H new ATOM 205 N LEU A 14 -8.217 -1.016 2.686 1.00 0.00 N ATOM 206 CA LEU A 14 -7.406 -2.215 2.503 1.00 0.00 C ATOM 207 C LEU A 14 -6.188 -1.915 1.641 1.00 0.00 C ATOM 208 O LEU A 14 -5.140 -2.537 1.793 1.00 0.00 O ATOM 209 CB LEU A 14 -8.238 -3.350 1.892 1.00 0.00 C ATOM 210 CG LEU A 14 -8.474 -3.276 0.384 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.340 -3.960 -0.363 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.809 -3.913 0.029 1.00 0.00 C ATOM 0 H LEU A 14 -9.089 -1.009 2.156 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.058 -2.541 3.483 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.744 -4.296 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.207 -3.371 2.390 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.500 -2.228 0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.522 -3.899 -1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.398 -3.465 -0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.286 -5.007 -0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.965 -3.854 -1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.807 -4.958 0.339 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.612 -3.384 0.542 1.00 0.00 H new ATOM 224 N ALA A 15 -6.338 -0.957 0.732 1.00 0.00 N ATOM 225 CA ALA A 15 -5.256 -0.572 -0.165 1.00 0.00 C ATOM 226 C ALA A 15 -4.142 0.156 0.578 1.00 0.00 C ATOM 227 O ALA A 15 -2.971 0.018 0.235 1.00 0.00 O ATOM 228 CB ALA A 15 -5.788 0.294 -1.295 1.00 0.00 C ATOM 0 H ALA A 15 -7.202 -0.432 0.598 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.834 -1.485 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.968 0.573 -1.956 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.536 -0.263 -1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.243 1.194 -0.881 1.00 0.00 H new ATOM 234 N ALA A 16 -4.513 0.939 1.586 1.00 0.00 N ATOM 235 CA ALA A 16 -3.537 1.698 2.364 1.00 0.00 C ATOM 236 C ALA A 16 -2.359 0.823 2.817 1.00 0.00 C ATOM 237 O ALA A 16 -1.206 1.152 2.539 1.00 0.00 O ATOM 238 CB ALA A 16 -4.210 2.374 3.552 1.00 0.00 C ATOM 0 H ALA A 16 -5.480 1.065 1.884 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.126 2.471 1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.468 2.935 4.120 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.983 3.054 3.194 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.662 1.617 4.193 1.00 0.00 H new ATOM 244 N PRO A 17 -2.619 -0.304 3.521 1.00 0.00 N ATOM 245 CA PRO A 17 -1.553 -1.200 3.986 1.00 0.00 C ATOM 246 C PRO A 17 -0.923 -2.001 2.849 1.00 0.00 C ATOM 247 O PRO A 17 0.237 -2.404 2.930 1.00 0.00 O ATOM 248 CB PRO A 17 -2.276 -2.137 4.955 1.00 0.00 C ATOM 249 CG PRO A 17 -3.687 -2.155 4.487 1.00 0.00 C ATOM 250 CD PRO A 17 -3.955 -0.786 3.929 1.00 0.00 C ATOM 0 HA PRO A 17 -0.728 -0.647 4.435 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.841 -3.136 4.937 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.204 -1.776 5.981 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.836 -2.922 3.727 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.368 -2.382 5.308 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.641 -0.826 3.083 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.406 -0.131 4.675 1.00 0.00 H new ATOM 258 N VAL A 18 -1.695 -2.228 1.790 1.00 0.00 N ATOM 259 CA VAL A 18 -1.214 -2.984 0.638 1.00 0.00 C ATOM 260 C VAL A 18 -0.137 -2.207 -0.113 1.00 0.00 C ATOM 261 O VAL A 18 0.918 -2.747 -0.446 1.00 0.00 O ATOM 262 CB VAL A 18 -2.371 -3.319 -0.329 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.843 -3.875 -1.644 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.337 -4.301 0.318 1.00 0.00 C ATOM 0 H VAL A 18 -2.657 -1.899 1.706 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.787 -3.913 1.015 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.908 -2.396 -0.547 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.679 -4.102 -2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.196 -3.137 -2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.275 -4.785 -1.452 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.146 -4.526 -0.377 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.808 -5.220 0.569 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.750 -3.861 1.226 1.00 0.00 H new ATOM 274 N ILE A 19 -0.415 -0.936 -0.372 1.00 0.00 N ATOM 275 CA ILE A 19 0.514 -0.070 -1.084 1.00 0.00 C ATOM 276 C ILE A 19 1.734 0.253 -0.227 1.00 0.00 C ATOM 277 O ILE A 19 2.871 0.151 -0.685 1.00 0.00 O ATOM 278 CB ILE A 19 -0.176 1.242 -1.504 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.406 0.936 -2.361 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.793 2.143 -2.258 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.425 2.054 -2.380 1.00 0.00 C ATOM 0 H ILE A 19 -1.284 -0.479 -0.097 1.00 0.00 H new ATOM 0 HA ILE A 19 0.842 -0.606 -1.975 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.497 1.770 -0.606 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.085 0.731 -3.382 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.881 0.029 -1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.285 3.064 -2.545 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.642 2.381 -1.617 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.146 1.630 -3.152 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.269 1.766 -3.007 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.775 2.244 -1.365 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.966 2.958 -2.781 1.00 0.00 H new ATOM 293 N ALA A 20 1.486 0.643 1.020 1.00 0.00 N ATOM 294 CA ALA A 20 2.560 0.983 1.946 1.00 0.00 C ATOM 295 C ALA A 20 3.488 -0.205 2.175 1.00 0.00 C ATOM 296 O ALA A 20 4.698 -0.038 2.332 1.00 0.00 O ATOM 297 CB ALA A 20 1.979 1.462 3.268 1.00 0.00 C ATOM 0 H ALA A 20 0.549 0.731 1.412 1.00 0.00 H new ATOM 0 HA ALA A 20 3.148 1.787 1.503 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.790 1.713 3.952 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.363 2.344 3.096 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.368 0.672 3.704 1.00 0.00 H new ATOM 303 N GLY A 21 2.913 -1.404 2.193 1.00 0.00 N ATOM 304 CA GLY A 21 3.703 -2.603 2.401 1.00 0.00 C ATOM 305 C GLY A 21 4.670 -2.862 1.263 1.00 0.00 C ATOM 306 O GLY A 21 5.839 -3.174 1.492 1.00 0.00 O ATOM 0 H GLY A 21 1.914 -1.566 2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.260 -2.511 3.334 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.037 -3.459 2.511 1.00 0.00 H new