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= -0.493 K(o=-0.49,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.277 -0.655 -1.374 1.00 0.00 N ATOM 35 CA PHE A 3 -22.031 -1.312 -1.738 1.00 0.00 C ATOM 36 C PHE A 3 -21.033 -0.303 -2.294 1.00 0.00 C ATOM 37 O PHE A 3 -19.826 -0.441 -2.105 1.00 0.00 O ATOM 38 CB PHE A 3 -22.290 -2.414 -2.764 1.00 0.00 C ATOM 39 CG PHE A 3 -21.259 -3.501 -2.733 1.00 0.00 C ATOM 40 CD1 PHE A 3 -20.409 -3.706 -3.806 1.00 0.00 C ATOM 41 CD2 PHE A 3 -21.138 -4.314 -1.620 1.00 0.00 C ATOM 42 CE1 PHE A 3 -19.456 -4.706 -3.770 1.00 0.00 C ATOM 43 CE2 PHE A 3 -20.188 -5.315 -1.576 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.345 -5.512 -2.653 1.00 0.00 C ATOM 0 HA PHE A 3 -21.607 -1.760 -0.840 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.273 -2.848 -2.581 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.316 -1.975 -3.761 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.491 -3.078 -4.681 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -21.794 -4.164 -0.776 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -18.799 -4.857 -4.614 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -20.104 -5.943 -0.701 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.601 -6.294 -2.622 1.00 0.00 H new ATOM 54 N ALA A 4 -21.548 0.711 -2.985 1.00 0.00 N ATOM 55 CA ALA A 4 -20.701 1.745 -3.566 1.00 0.00 C ATOM 56 C ALA A 4 -20.086 2.619 -2.480 1.00 0.00 C ATOM 57 O ALA A 4 -18.901 2.951 -2.534 1.00 0.00 O ATOM 58 CB ALA A 4 -21.500 2.596 -4.540 1.00 0.00 C ATOM 0 H ALA A 4 -22.546 0.837 -3.155 1.00 0.00 H new ATOM 0 HA ALA A 4 -19.891 1.257 -4.108 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -20.855 3.364 -4.966 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -21.890 1.965 -5.339 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.329 3.070 -4.014 1.00 0.00 H new ATOM 64 N GLU A 5 -20.897 2.989 -1.492 1.00 0.00 N ATOM 65 CA GLU A 5 -20.423 3.817 -0.390 1.00 0.00 C ATOM 66 C GLU A 5 -19.392 3.060 0.436 1.00 0.00 C ATOM 67 O GLU A 5 -18.485 3.656 1.017 1.00 0.00 O ATOM 68 CB GLU A 5 -21.592 4.254 0.495 1.00 0.00 C ATOM 69 CG GLU A 5 -22.528 5.245 -0.178 1.00 0.00 C ATOM 70 CD GLU A 5 -21.829 6.533 -0.566 1.00 0.00 C ATOM 71 OE1 GLU A 5 -21.824 7.475 0.254 1.00 0.00 O ATOM 72 OE2 GLU A 5 -21.286 6.599 -1.689 1.00 0.00 O ATOM 0 H GLU A 5 -21.882 2.729 -1.433 1.00 0.00 H new ATOM 0 HA GLU A 5 -19.952 4.707 -0.807 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.161 3.373 0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.198 4.701 1.408 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -22.958 4.786 -1.068 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.355 5.473 0.494 1.00 0.00 H new ATOM 79 N LEU A 6 -19.541 1.740 0.482 1.00 0.00 N ATOM 80 CA LEU A 6 -18.617 0.894 1.223 1.00 0.00 C ATOM 81 C LEU A 6 -17.489 0.431 0.312 1.00 0.00 C ATOM 82 O LEU A 6 -16.474 -0.081 0.776 1.00 0.00 O ATOM 83 CB LEU A 6 -19.349 -0.318 1.806 1.00 0.00 C ATOM 84 CG LEU A 6 -18.586 -1.082 2.891 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.530 -1.508 4.004 1.00 0.00 C ATOM 86 CD2 LEU A 6 -17.886 -2.297 2.298 1.00 0.00 C ATOM 0 H LEU A 6 -20.293 1.235 0.014 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.197 1.475 2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.300 0.017 2.221 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.581 -1.007 0.994 1.00 0.00 H new ATOM 0 HG LEU A 6 -17.830 -0.418 3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -18.972 -2.050 4.767 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -19.990 -0.625 4.449 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.306 -2.154 3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.349 -2.827 3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.626 -2.962 1.852 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.181 -1.973 1.532 1.00 0.00 H new ATOM 98 N GLY A 7 -17.674 0.628 -0.990 1.00 0.00 N ATOM 99 CA GLY A 7 -16.668 0.222 -1.953 1.00 0.00 C ATOM 100 C GLY A 7 -15.410 1.062 -1.872 1.00 0.00 C ATOM 101 O GLY A 7 -14.302 0.531 -1.897 1.00 0.00 O ATOM 0 H GLY A 7 -18.504 1.062 -1.395 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.413 -0.825 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.083 0.293 -2.958 1.00 0.00 H new ATOM 105 N MET A 8 -15.581 2.376 -1.778 1.00 0.00 N ATOM 106 CA MET A 8 -14.447 3.289 -1.695 1.00 0.00 C ATOM 107 C MET A 8 -13.743 3.166 -0.348 1.00 0.00 C ATOM 108 O MET A 8 -12.515 3.175 -0.278 1.00 0.00 O ATOM 109 CB MET A 8 -14.908 4.730 -1.917 1.00 0.00 C ATOM 110 CG MET A 8 -15.462 4.981 -3.309 1.00 0.00 C ATOM 111 SD MET A 8 -14.231 4.723 -4.601 1.00 0.00 S ATOM 112 CE MET A 8 -15.210 5.040 -6.066 1.00 0.00 C ATOM 0 H MET A 8 -16.493 2.832 -1.757 1.00 0.00 H new ATOM 0 HA MET A 8 -13.738 3.018 -2.477 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.673 4.976 -1.180 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.069 5.403 -1.742 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.311 4.319 -3.483 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.837 6.003 -3.368 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.587 4.920 -6.953 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.041 4.336 -6.108 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.599 6.058 -6.031 1.00 0.00 H new ATOM 122 N ALA A 9 -14.524 3.056 0.720 1.00 0.00 N ATOM 123 CA ALA A 9 -13.968 2.928 2.061 1.00 0.00 C ATOM 124 C ALA A 9 -13.227 1.605 2.217 1.00 0.00 C ATOM 125 O ALA A 9 -12.141 1.553 2.795 1.00 0.00 O ATOM 126 CB ALA A 9 -15.068 3.048 3.105 1.00 0.00 C ATOM 0 H ALA A 9 -15.543 3.053 0.683 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.254 3.737 2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.636 2.950 4.101 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.552 4.020 3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.805 2.260 2.950 1.00 0.00 H new ATOM 132 N PHE A 10 -13.825 0.538 1.699 1.00 0.00 N ATOM 133 CA PHE A 10 -13.232 -0.793 1.774 1.00 0.00 C ATOM 134 C PHE A 10 -11.994 -0.897 0.884 1.00 0.00 C ATOM 135 O PHE A 10 -10.979 -1.462 1.289 1.00 0.00 O ATOM 136 CB PHE A 10 -14.269 -1.851 1.382 1.00 0.00 C ATOM 137 CG PHE A 10 -13.694 -3.207 1.085 1.00 0.00 C ATOM 138 CD1 PHE A 10 -12.836 -3.829 1.978 1.00 0.00 C ATOM 139 CD2 PHE A 10 -14.018 -3.858 -0.093 1.00 0.00 C ATOM 140 CE1 PHE A 10 -12.311 -5.077 1.700 1.00 0.00 C ATOM 141 CE2 PHE A 10 -13.497 -5.105 -0.377 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.641 -5.715 0.520 1.00 0.00 C ATOM 0 H PHE A 10 -14.725 0.569 1.220 1.00 0.00 H new ATOM 0 HA PHE A 10 -12.916 -0.971 2.802 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -14.995 -1.947 2.190 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.813 -1.501 0.505 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.575 -3.333 2.901 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -14.686 -3.385 -0.798 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.644 -5.552 2.404 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -13.758 -5.603 -1.299 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.231 -6.689 0.299 1.00 0.00 H new ATOM 152 N TRP A 11 -12.082 -0.355 -0.328 1.00 0.00 N ATOM 153 CA TRP A 11 -10.960 -0.399 -1.261 1.00 0.00 C ATOM 154 C TRP A 11 -9.785 0.419 -0.741 1.00 0.00 C ATOM 155 O TRP A 11 -8.636 -0.011 -0.822 1.00 0.00 O ATOM 156 CB TRP A 11 -11.379 0.107 -2.642 1.00 0.00 C ATOM 157 CG TRP A 11 -11.783 -0.992 -3.578 1.00 0.00 C ATOM 158 CD1 TRP A 11 -13.029 -1.223 -4.085 1.00 0.00 C ATOM 159 CD2 TRP A 11 -10.935 -2.013 -4.116 1.00 0.00 C ATOM 160 NE1 TRP A 11 -13.007 -2.321 -4.910 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.733 -2.824 -4.945 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.577 -2.318 -3.979 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.217 -3.920 -5.633 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -9.067 -3.407 -4.661 1.00 0.00 C ATOM 165 CH2 TRP A 11 -9.885 -4.195 -5.480 1.00 0.00 C ATOM 0 H TRP A 11 -12.913 0.117 -0.685 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.646 -1.439 -1.351 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.210 0.803 -2.530 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.553 0.665 -3.083 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -13.905 -0.629 -3.869 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -13.808 -2.700 -5.414 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -8.938 -1.714 -3.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.845 -4.531 -6.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -8.020 -3.654 -4.560 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.456 -5.037 -6.002 1.00 0.00 H new ATOM 176 N HIS A 12 -10.079 1.600 -0.210 1.00 0.00 N ATOM 177 CA HIS A 12 -9.044 2.474 0.329 1.00 0.00 C ATOM 178 C HIS A 12 -8.422 1.869 1.583 1.00 0.00 C ATOM 179 O HIS A 12 -7.210 1.948 1.788 1.00 0.00 O ATOM 180 CB HIS A 12 -9.623 3.856 0.643 1.00 0.00 C ATOM 181 CG HIS A 12 -9.926 4.668 -0.577 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.363 4.132 -1.767 1.00 0.00 N ATOM 183 CD2 HIS A 12 -9.848 6.009 -0.777 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.532 5.139 -2.635 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.233 6.299 -2.083 1.00 0.00 N ATOM 0 H HIS A 12 -11.025 1.974 -0.141 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.264 2.581 -0.425 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.537 3.735 1.225 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.917 4.403 1.268 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.537 6.735 -0.040 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.869 5.017 -3.654 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.275 7.219 -2.522 1.00 0.00 H new ATOM 193 N ASP A 13 -9.262 1.266 2.422 1.00 0.00 N ATOM 194 CA ASP A 13 -8.797 0.652 3.660 1.00 0.00 C ATOM 195 C ASP A 13 -7.900 -0.548 3.377 1.00 0.00 C ATOM 196 O ASP A 13 -6.869 -0.724 4.022 1.00 0.00 O ATOM 197 CB ASP A 13 -9.988 0.218 4.516 1.00 0.00 C ATOM 198 CG ASP A 13 -9.561 -0.371 5.846 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.423 -1.609 5.930 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.365 0.407 6.804 1.00 0.00 O ATOM 0 H ASP A 13 -10.267 1.190 2.266 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.214 1.396 4.204 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.636 1.076 4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.576 -0.518 3.968 1.00 0.00 H new ATOM 205 N LEU A 14 -8.300 -1.375 2.415 1.00 0.00 N ATOM 206 CA LEU A 14 -7.515 -2.550 2.051 1.00 0.00 C ATOM 207 C LEU A 14 -6.270 -2.141 1.276 1.00 0.00 C ATOM 208 O LEU A 14 -5.239 -2.806 1.344 1.00 0.00 O ATOM 209 CB LEU A 14 -8.358 -3.544 1.243 1.00 0.00 C ATOM 210 CG LEU A 14 -8.574 -3.201 -0.231 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.442 -3.761 -1.077 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.914 -3.742 -0.707 1.00 0.00 C ATOM 0 H LEU A 14 -9.158 -1.254 1.876 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.200 -3.047 2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.883 -4.523 1.301 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.334 -3.634 1.721 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.580 -2.116 -0.339 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.611 -3.508 -2.124 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.495 -3.332 -0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.407 -4.845 -0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.055 -3.491 -1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.932 -4.825 -0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.716 -3.298 -0.117 1.00 0.00 H new ATOM 224 N ALA A 15 -6.378 -1.042 0.538 1.00 0.00 N ATOM 225 CA ALA A 15 -5.268 -0.537 -0.260 1.00 0.00 C ATOM 226 C ALA A 15 -4.159 0.028 0.619 1.00 0.00 C ATOM 227 O ALA A 15 -2.984 -0.068 0.278 1.00 0.00 O ATOM 228 CB ALA A 15 -5.753 0.518 -1.239 1.00 0.00 C ATOM 0 H ALA A 15 -7.228 -0.481 0.476 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.856 -1.376 -0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.911 0.884 -1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.498 0.082 -1.905 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.199 1.347 -0.689 1.00 0.00 H new ATOM 234 N ALA A 16 -4.538 0.633 1.742 1.00 0.00 N ATOM 235 CA ALA A 16 -3.566 1.225 2.657 1.00 0.00 C ATOM 236 C ALA A 16 -2.415 0.259 2.971 1.00 0.00 C ATOM 237 O ALA A 16 -1.251 0.603 2.766 1.00 0.00 O ATOM 238 CB ALA A 16 -4.250 1.700 3.934 1.00 0.00 C ATOM 0 H ALA A 16 -5.509 0.726 2.040 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.130 2.091 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.509 2.138 4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.003 2.449 3.687 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.728 0.854 4.427 1.00 0.00 H new ATOM 244 N PRO A 17 -2.710 -0.963 3.471 1.00 0.00 N ATOM 245 CA PRO A 17 -1.669 -1.948 3.789 1.00 0.00 C ATOM 246 C PRO A 17 -1.043 -2.563 2.539 1.00 0.00 C ATOM 247 O PRO A 17 0.101 -3.016 2.568 1.00 0.00 O ATOM 248 CB PRO A 17 -2.425 -3.014 4.584 1.00 0.00 C ATOM 249 CG PRO A 17 -3.830 -2.923 4.105 1.00 0.00 C ATOM 250 CD PRO A 17 -4.061 -1.476 3.779 1.00 0.00 C ATOM 0 HA PRO A 17 -0.836 -1.498 4.330 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.011 -4.007 4.407 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.360 -2.828 5.656 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.985 -3.551 3.227 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.526 -3.267 4.870 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.736 -1.360 2.931 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.509 -0.944 4.618 1.00 0.00 H new ATOM 258 N VAL A 18 -1.799 -2.575 1.444 1.00 0.00 N ATOM 259 CA VAL A 18 -1.313 -3.136 0.187 1.00 0.00 C ATOM 260 C VAL A 18 -0.208 -2.266 -0.406 1.00 0.00 C ATOM 261 O VAL A 18 0.855 -2.760 -0.781 1.00 0.00 O ATOM 262 CB VAL A 18 -2.459 -3.280 -0.840 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.915 -3.627 -2.219 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.461 -4.330 -0.382 1.00 0.00 C ATOM 0 H VAL A 18 -2.748 -2.204 1.402 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.911 -4.125 0.407 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.971 -2.320 -0.909 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.742 -3.723 -2.923 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.243 -2.837 -2.554 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.371 -4.570 -2.169 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.260 -4.416 -1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.958 -5.292 -0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.883 -4.035 0.579 1.00 0.00 H new ATOM 274 N ILE A 19 -0.471 -0.967 -0.480 1.00 0.00 N ATOM 275 CA ILE A 19 0.487 -0.010 -1.018 1.00 0.00 C ATOM 276 C ILE A 19 1.669 0.169 -0.073 1.00 0.00 C ATOM 277 O ILE A 19 2.822 0.199 -0.502 1.00 0.00 O ATOM 278 CB ILE A 19 -0.180 1.358 -1.260 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.374 1.204 -2.205 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.827 2.351 -1.824 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.393 2.315 -2.077 1.00 0.00 C ATOM 0 H ILE A 19 -1.349 -0.550 -0.171 1.00 0.00 H new ATOM 0 HA ILE A 19 0.846 -0.407 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.540 1.744 -0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.012 1.171 -3.233 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.862 0.250 -2.008 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.338 3.311 -1.989 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.648 2.478 -1.118 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.217 1.976 -2.770 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.211 2.141 -2.776 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.783 2.335 -1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.920 3.271 -2.303 1.00 0.00 H new ATOM 293 N ALA A 20 1.371 0.290 1.217 1.00 0.00 N ATOM 294 CA ALA A 20 2.404 0.470 2.229 1.00 0.00 C ATOM 295 C ALA A 20 3.305 -0.756 2.319 1.00 0.00 C ATOM 296 O ALA A 20 4.510 -0.636 2.542 1.00 0.00 O ATOM 297 CB ALA A 20 1.771 0.764 3.581 1.00 0.00 C ATOM 0 H ALA A 20 0.420 0.266 1.586 1.00 0.00 H new ATOM 0 HA ALA A 20 3.021 1.319 1.936 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.554 0.896 4.328 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.176 1.675 3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.129 -0.068 3.871 1.00 0.00 H new ATOM 303 N GLY A 21 2.715 -1.935 2.142 1.00 0.00 N ATOM 304 CA GLY A 21 3.484 -3.166 2.206 1.00 0.00 C ATOM 305 C GLY A 21 4.464 -3.292 1.058 1.00 0.00 C ATOM 306 O GLY A 21 5.625 -3.650 1.259 1.00 0.00 O ATOM 0 H GLY A 21 1.720 -2.060 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.027 -3.204 3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.804 -4.018 2.195 1.00 0.00 H new