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= -0.322 K(o=-0.32,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 23.045 -0.053 2.415 1.00 0.00 N ATOM 35 CA PHE A 3 21.730 -0.514 2.836 1.00 0.00 C ATOM 36 C PHE A 3 20.751 0.651 2.916 1.00 0.00 C ATOM 37 O PHE A 3 19.562 0.493 2.645 1.00 0.00 O ATOM 38 CB PHE A 3 21.824 -1.212 4.192 1.00 0.00 C ATOM 39 CG PHE A 3 20.727 -2.208 4.421 1.00 0.00 C ATOM 40 CD1 PHE A 3 20.615 -3.320 3.605 1.00 0.00 C ATOM 41 CD2 PHE A 3 19.812 -2.035 5.446 1.00 0.00 C ATOM 42 CE1 PHE A 3 19.608 -4.244 3.805 1.00 0.00 C ATOM 43 CE2 PHE A 3 18.802 -2.955 5.652 1.00 0.00 C ATOM 44 CZ PHE A 3 18.700 -4.062 4.831 1.00 0.00 C ATOM 0 HA PHE A 3 21.363 -1.225 2.095 1.00 0.00 H new ATOM 0 HB2 PHE A 3 22.787 -1.718 4.267 1.00 0.00 H new ATOM 0 HB3 PHE A 3 21.796 -0.462 4.982 1.00 0.00 H new ATOM 0 HD1 PHE A 3 21.323 -3.467 2.803 1.00 0.00 H new ATOM 0 HD2 PHE A 3 19.889 -1.172 6.091 1.00 0.00 H new ATOM 0 HE1 PHE A 3 19.530 -5.107 3.161 1.00 0.00 H new ATOM 0 HE2 PHE A 3 18.093 -2.809 6.454 1.00 0.00 H new ATOM 0 HZ PHE A 3 17.912 -4.783 4.991 1.00 0.00 H new ATOM 54 N ALA A 4 21.261 1.819 3.295 1.00 0.00 N ATOM 55 CA ALA A 4 20.435 3.014 3.407 1.00 0.00 C ATOM 56 C ALA A 4 19.912 3.439 2.041 1.00 0.00 C ATOM 57 O ALA A 4 18.768 3.877 1.910 1.00 0.00 O ATOM 58 CB ALA A 4 21.224 4.145 4.050 1.00 0.00 C ATOM 0 H ALA A 4 22.243 1.962 3.530 1.00 0.00 H new ATOM 0 HA ALA A 4 19.580 2.781 4.042 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.593 5.031 4.127 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.548 3.843 5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.097 4.373 3.439 1.00 0.00 H new ATOM 64 N GLU A 5 20.760 3.309 1.025 1.00 0.00 N ATOM 65 CA GLU A 5 20.385 3.669 -0.337 1.00 0.00 C ATOM 66 C GLU A 5 19.351 2.693 -0.884 1.00 0.00 C ATOM 67 O GLU A 5 18.366 3.098 -1.503 1.00 0.00 O ATOM 68 CB GLU A 5 21.617 3.685 -1.243 1.00 0.00 C ATOM 69 CG GLU A 5 22.634 4.751 -0.871 1.00 0.00 C ATOM 70 CD GLU A 5 22.061 6.153 -0.944 1.00 0.00 C ATOM 71 OE1 GLU A 5 21.518 6.627 0.077 1.00 0.00 O ATOM 72 OE2 GLU A 5 22.157 6.778 -2.021 1.00 0.00 O ATOM 0 H GLU A 5 21.712 2.957 1.120 1.00 0.00 H new ATOM 0 HA GLU A 5 19.948 4.667 -0.317 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.098 2.708 -1.205 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.298 3.843 -2.273 1.00 0.00 H new ATOM 0 HG2 GLU A 5 22.999 4.564 0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.492 4.678 -1.539 1.00 0.00 H new ATOM 79 N LEU A 6 19.580 1.405 -0.651 1.00 0.00 N ATOM 80 CA LEU A 6 18.663 0.373 -1.118 1.00 0.00 C ATOM 81 C LEU A 6 17.462 0.267 -0.186 1.00 0.00 C ATOM 82 O LEU A 6 16.455 -0.348 -0.525 1.00 0.00 O ATOM 83 CB LEU A 6 19.382 -0.977 -1.200 1.00 0.00 C ATOM 84 CG LEU A 6 18.715 -2.021 -2.100 1.00 0.00 C ATOM 85 CD1 LEU A 6 19.767 -2.830 -2.842 1.00 0.00 C ATOM 86 CD2 LEU A 6 17.824 -2.944 -1.282 1.00 0.00 C ATOM 0 H LEU A 6 20.391 1.052 -0.143 1.00 0.00 H new ATOM 0 HA LEU A 6 18.312 0.648 -2.112 1.00 0.00 H new ATOM 0 HB2 LEU A 6 20.397 -0.808 -1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.464 -1.388 -0.194 1.00 0.00 H new ATOM 0 HG LEU A 6 18.095 -1.498 -2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.277 -3.568 -3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 6 20.371 -2.164 -3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 6 20.408 -3.339 -2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.359 -3.678 -1.940 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.424 -3.458 -0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 6 17.049 -2.358 -0.788 1.00 0.00 H new ATOM 98 N GLY A 7 17.571 0.890 0.983 1.00 0.00 N ATOM 99 CA GLY A 7 16.490 0.849 1.950 1.00 0.00 C ATOM 100 C GLY A 7 15.269 1.625 1.501 1.00 0.00 C ATOM 101 O GLY A 7 14.147 1.134 1.600 1.00 0.00 O ATOM 0 H GLY A 7 18.389 1.423 1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.209 -0.189 2.130 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.842 1.253 2.899 1.00 0.00 H new ATOM 105 N MET A 8 15.487 2.839 1.007 1.00 0.00 N ATOM 106 CA MET A 8 14.390 3.684 0.548 1.00 0.00 C ATOM 107 C MET A 8 13.766 3.134 -0.731 1.00 0.00 C ATOM 108 O MET A 8 12.545 3.080 -0.858 1.00 0.00 O ATOM 109 CB MET A 8 14.881 5.115 0.320 1.00 0.00 C ATOM 110 CG MET A 8 15.343 5.807 1.592 1.00 0.00 C ATOM 111 SD MET A 8 14.036 5.931 2.829 1.00 0.00 S ATOM 112 CE MET A 8 14.921 6.692 4.188 1.00 0.00 C ATOM 0 H MET A 8 16.412 3.260 0.914 1.00 0.00 H new ATOM 0 HA MET A 8 13.624 3.689 1.324 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.704 5.099 -0.395 1.00 0.00 H new ATOM 0 HB3 MET A 8 14.078 5.699 -0.131 1.00 0.00 H new ATOM 0 HG2 MET A 8 16.186 5.259 2.013 1.00 0.00 H new ATOM 0 HG3 MET A 8 15.702 6.807 1.347 1.00 0.00 H new ATOM 0 HE1 MET A 8 14.243 6.833 5.030 1.00 0.00 H new ATOM 0 HE2 MET A 8 15.746 6.048 4.491 1.00 0.00 H new ATOM 0 HE3 MET A 8 15.313 7.659 3.871 1.00 0.00 H new ATOM 122 N ALA A 9 14.609 2.729 -1.674 1.00 0.00 N ATOM 123 CA ALA A 9 14.133 2.183 -2.941 1.00 0.00 C ATOM 124 C ALA A 9 13.344 0.896 -2.725 1.00 0.00 C ATOM 125 O ALA A 9 12.281 0.700 -3.314 1.00 0.00 O ATOM 126 CB ALA A 9 15.304 1.931 -3.879 1.00 0.00 C ATOM 0 H ALA A 9 15.624 2.768 -1.586 1.00 0.00 H new ATOM 0 HA ALA A 9 13.466 2.916 -3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.935 1.524 -4.820 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.826 2.869 -4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.991 1.220 -3.420 1.00 0.00 H new ATOM 132 N PHE A 10 13.876 0.023 -1.877 1.00 0.00 N ATOM 133 CA PHE A 10 13.233 -1.252 -1.577 1.00 0.00 C ATOM 134 C PHE A 10 11.948 -1.050 -0.778 1.00 0.00 C ATOM 135 O PHE A 10 10.934 -1.689 -1.055 1.00 0.00 O ATOM 136 CB PHE A 10 14.205 -2.158 -0.814 1.00 0.00 C ATOM 137 CG PHE A 10 13.563 -3.349 -0.164 1.00 0.00 C ATOM 138 CD1 PHE A 10 12.803 -4.239 -0.904 1.00 0.00 C ATOM 139 CD2 PHE A 10 13.728 -3.577 1.192 1.00 0.00 C ATOM 140 CE1 PHE A 10 12.217 -5.336 -0.301 1.00 0.00 C ATOM 141 CE2 PHE A 10 13.146 -4.671 1.801 1.00 0.00 C ATOM 142 CZ PHE A 10 12.388 -5.552 1.053 1.00 0.00 C ATOM 0 H PHE A 10 14.755 0.176 -1.383 1.00 0.00 H new ATOM 0 HA PHE A 10 12.964 -1.731 -2.518 1.00 0.00 H new ATOM 0 HB2 PHE A 10 14.975 -2.506 -1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 10 14.707 -1.568 -0.047 1.00 0.00 H new ATOM 0 HD1 PHE A 10 12.667 -4.074 -1.963 1.00 0.00 H new ATOM 0 HD2 PHE A 10 14.319 -2.891 1.780 1.00 0.00 H new ATOM 0 HE1 PHE A 10 11.626 -6.024 -0.888 1.00 0.00 H new ATOM 0 HE2 PHE A 10 13.283 -4.838 2.859 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.930 -6.408 1.526 1.00 0.00 H new ATOM 152 N TRP A 11 11.993 -0.166 0.216 1.00 0.00 N ATOM 153 CA TRP A 11 10.819 0.105 1.042 1.00 0.00 C ATOM 154 C TRP A 11 9.704 0.738 0.220 1.00 0.00 C ATOM 155 O TRP A 11 8.536 0.377 0.361 1.00 0.00 O ATOM 156 CB TRP A 11 11.179 1.014 2.218 1.00 0.00 C ATOM 157 CG TRP A 11 11.437 0.260 3.485 1.00 0.00 C ATOM 158 CD1 TRP A 11 12.617 0.175 4.167 1.00 0.00 C ATOM 159 CD2 TRP A 11 10.491 -0.524 4.220 1.00 0.00 C ATOM 160 NE1 TRP A 11 12.460 -0.609 5.284 1.00 0.00 N ATOM 161 CE2 TRP A 11 11.164 -1.050 5.339 1.00 0.00 C ATOM 162 CE3 TRP A 11 9.139 -0.830 4.041 1.00 0.00 C ATOM 163 CZ2 TRP A 11 10.529 -1.864 6.273 1.00 0.00 C ATOM 164 CZ3 TRP A 11 8.510 -1.638 4.969 1.00 0.00 C ATOM 165 CH2 TRP A 11 9.205 -2.147 6.074 1.00 0.00 C ATOM 0 H TRP A 11 12.823 0.371 0.468 1.00 0.00 H new ATOM 0 HA TRP A 11 10.464 -0.849 1.431 1.00 0.00 H new ATOM 0 HB2 TRP A 11 12.064 1.596 1.962 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.368 1.723 2.383 1.00 0.00 H new ATOM 0 HD1 TRP A 11 13.539 0.654 3.871 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.190 -0.827 5.962 1.00 0.00 H new ATOM 0 HE3 TRP A 11 8.595 -0.442 3.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 11.063 -2.258 7.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.466 -1.881 4.840 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.686 -2.775 6.783 1.00 0.00 H new ATOM 176 N HIS A 12 10.071 1.682 -0.636 1.00 0.00 N ATOM 177 CA HIS A 12 9.103 2.366 -1.484 1.00 0.00 C ATOM 178 C HIS A 12 8.516 1.411 -2.518 1.00 0.00 C ATOM 179 O HIS A 12 7.321 1.453 -2.808 1.00 0.00 O ATOM 180 CB HIS A 12 9.759 3.561 -2.182 1.00 0.00 C ATOM 181 CG HIS A 12 10.068 4.701 -1.260 1.00 0.00 C ATOM 182 ND1 HIS A 12 10.286 4.558 0.092 1.00 0.00 N ATOM 183 CD2 HIS A 12 10.197 6.026 -1.522 1.00 0.00 C ATOM 184 CE1 HIS A 12 10.536 5.773 0.599 1.00 0.00 C ATOM 185 NE2 HIS A 12 10.493 6.699 -0.340 1.00 0.00 N ATOM 0 H HIS A 12 11.034 1.992 -0.762 1.00 0.00 H new ATOM 0 HA HIS A 12 8.292 2.727 -0.852 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.682 3.230 -2.659 1.00 0.00 H new ATOM 0 HB3 HIS A 12 9.100 3.915 -2.975 1.00 0.00 H new ATOM 0 HD2 HIS A 12 10.087 6.485 -2.493 1.00 0.00 H new ATOM 0 HE1 HIS A 12 10.745 5.969 1.640 1.00 0.00 H new ATOM 0 HE2 HIS A 12 10.645 7.701 -0.224 1.00 0.00 H new ATOM 193 N ASP A 13 9.367 0.549 -3.070 1.00 0.00 N ATOM 194 CA ASP A 13 8.938 -0.412 -4.079 1.00 0.00 C ATOM 195 C ASP A 13 8.020 -1.478 -3.484 1.00 0.00 C ATOM 196 O ASP A 13 7.015 -1.844 -4.091 1.00 0.00 O ATOM 197 CB ASP A 13 10.155 -1.075 -4.727 1.00 0.00 C ATOM 198 CG ASP A 13 9.768 -2.140 -5.735 1.00 0.00 C ATOM 199 OD1 ASP A 13 9.865 -3.339 -5.398 1.00 0.00 O ATOM 200 OD2 ASP A 13 9.367 -1.775 -6.860 1.00 0.00 O ATOM 0 H ASP A 13 10.358 0.498 -2.834 1.00 0.00 H new ATOM 0 HA ASP A 13 8.375 0.132 -4.837 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.759 -0.314 -5.221 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.777 -1.522 -3.952 1.00 0.00 H new ATOM 205 N LEU A 14 8.371 -1.978 -2.301 1.00 0.00 N ATOM 206 CA LEU A 14 7.567 -3.003 -1.639 1.00 0.00 C ATOM 207 C LEU A 14 6.279 -2.412 -1.080 1.00 0.00 C ATOM 208 O LEU A 14 5.260 -3.094 -1.001 1.00 0.00 O ATOM 209 CB LEU A 14 8.369 -3.696 -0.529 1.00 0.00 C ATOM 210 CG LEU A 14 8.484 -2.936 0.792 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.306 -3.263 1.696 1.00 0.00 C ATOM 212 CD2 LEU A 14 9.796 -3.275 1.482 1.00 0.00 C ATOM 0 H LEU A 14 9.202 -1.692 -1.783 1.00 0.00 H new ATOM 0 HA LEU A 14 7.301 -3.751 -2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.911 -4.665 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.375 -3.890 -0.902 1.00 0.00 H new ATOM 0 HG LEU A 14 8.469 -1.867 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.403 -2.714 2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.378 -2.977 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.292 -4.333 1.903 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.865 -2.727 2.422 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.836 -4.346 1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.629 -2.996 0.837 1.00 0.00 H new ATOM 224 N ALA A 15 6.334 -1.144 -0.690 1.00 0.00 N ATOM 225 CA ALA A 15 5.174 -0.464 -0.127 1.00 0.00 C ATOM 226 C ALA A 15 4.102 -0.213 -1.181 1.00 0.00 C ATOM 227 O ALA A 15 2.912 -0.257 -0.883 1.00 0.00 O ATOM 228 CB ALA A 15 5.589 0.844 0.526 1.00 0.00 C ATOM 0 H ALA A 15 7.171 -0.565 -0.754 1.00 0.00 H new ATOM 0 HA ALA A 15 4.746 -1.119 0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.711 1.338 0.941 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.303 0.642 1.325 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.052 1.492 -0.219 1.00 0.00 H new ATOM 234 N ALA A 16 4.531 0.061 -2.410 1.00 0.00 N ATOM 235 CA ALA A 16 3.603 0.333 -3.505 1.00 0.00 C ATOM 236 C ALA A 16 2.482 -0.716 -3.582 1.00 0.00 C ATOM 237 O ALA A 16 1.304 -0.359 -3.553 1.00 0.00 O ATOM 238 CB ALA A 16 4.358 0.435 -4.825 1.00 0.00 C ATOM 0 H ALA A 16 5.516 0.101 -2.673 1.00 0.00 H new ATOM 0 HA ALA A 16 3.123 1.291 -3.306 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.654 0.638 -5.632 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.086 1.244 -4.766 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.875 -0.504 -5.022 1.00 0.00 H new ATOM 244 N PRO A 17 2.819 -2.022 -3.680 1.00 0.00 N ATOM 245 CA PRO A 17 1.811 -3.090 -3.751 1.00 0.00 C ATOM 246 C PRO A 17 1.107 -3.321 -2.415 1.00 0.00 C ATOM 247 O PRO A 17 -0.030 -3.793 -2.375 1.00 0.00 O ATOM 248 CB PRO A 17 2.631 -4.323 -4.131 1.00 0.00 C ATOM 249 CG PRO A 17 3.998 -4.046 -3.616 1.00 0.00 C ATOM 250 CD PRO A 17 4.193 -2.563 -3.745 1.00 0.00 C ATOM 0 HA PRO A 17 1.015 -2.848 -4.456 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.216 -5.227 -3.684 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.639 -4.475 -5.210 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.096 -4.364 -2.578 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.749 -4.590 -4.189 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.817 -2.170 -2.942 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.682 -2.304 -4.684 1.00 0.00 H new ATOM 258 N VAL A 18 1.790 -2.984 -1.326 1.00 0.00 N ATOM 259 CA VAL A 18 1.240 -3.162 0.015 1.00 0.00 C ATOM 260 C VAL A 18 0.097 -2.185 0.278 1.00 0.00 C ATOM 261 O VAL A 18 -0.967 -2.573 0.762 1.00 0.00 O ATOM 262 CB VAL A 18 2.333 -2.973 1.089 1.00 0.00 C ATOM 263 CG1 VAL A 18 1.728 -2.938 2.485 1.00 0.00 C ATOM 264 CG2 VAL A 18 3.376 -4.077 0.985 1.00 0.00 C ATOM 0 H VAL A 18 2.728 -2.585 -1.345 1.00 0.00 H new ATOM 0 HA VAL A 18 0.854 -4.180 0.073 1.00 0.00 H new ATOM 0 HB VAL A 18 2.821 -2.015 0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.520 -2.804 3.222 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.023 -2.110 2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.207 -3.875 2.679 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.139 -3.929 1.749 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.897 -5.045 1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.839 -4.048 -0.001 1.00 0.00 H new ATOM 274 N ILE A 19 0.327 -0.919 -0.044 1.00 0.00 N ATOM 275 CA ILE A 19 -0.670 0.124 0.157 1.00 0.00 C ATOM 276 C ILE A 19 -1.837 -0.036 -0.810 1.00 0.00 C ATOM 277 O ILE A 19 -2.996 0.129 -0.432 1.00 0.00 O ATOM 278 CB ILE A 19 -0.054 1.522 -0.030 1.00 0.00 C ATOM 279 CG1 ILE A 19 1.191 1.674 0.846 1.00 0.00 C ATOM 280 CG2 ILE A 19 -1.074 2.602 0.300 1.00 0.00 C ATOM 281 CD1 ILE A 19 2.130 2.763 0.378 1.00 0.00 C ATOM 0 H ILE A 19 1.203 -0.588 -0.449 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.035 0.024 1.179 1.00 0.00 H new ATOM 0 HB ILE A 19 0.240 1.636 -1.073 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.882 1.887 1.869 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.729 0.726 0.867 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.622 3.584 0.162 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.935 2.503 -0.361 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.397 2.493 1.335 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.990 2.814 1.046 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.469 2.541 -0.634 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.609 3.720 0.384 1.00 0.00 H new ATOM 293 N ALA A 20 -1.521 -0.352 -2.061 1.00 0.00 N ATOM 294 CA ALA A 20 -2.542 -0.532 -3.085 1.00 0.00 C ATOM 295 C ALA A 20 -3.475 -1.684 -2.729 1.00 0.00 C ATOM 296 O ALA A 20 -4.677 -1.626 -2.991 1.00 0.00 O ATOM 297 CB ALA A 20 -1.891 -0.772 -4.439 1.00 0.00 C ATOM 0 H ALA A 20 -0.565 -0.489 -2.390 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.138 0.379 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.664 -0.905 -5.196 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.270 0.085 -4.701 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.272 -1.668 -4.391 1.00 0.00 H new ATOM 303 N GLY A 21 -2.913 -2.730 -2.128 1.00 0.00 N ATOM 304 CA GLY A 21 -3.710 -3.880 -1.741 1.00 0.00 C ATOM 305 C GLY A 21 -4.676 -3.559 -0.618 1.00 0.00 C ATOM 306 O GLY A 21 -5.847 -3.932 -0.672 1.00 0.00 O ATOM 0 H GLY A 21 -1.921 -2.801 -1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.268 -4.240 -2.605 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.049 -4.689 -1.429 1.00 0.00 H new