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= -0.359 K(o=-0.36,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.294 -0.779 -2.100 1.00 0.00 N ATOM 35 CA PHE A 3 -22.030 -1.345 -2.543 1.00 0.00 C ATOM 36 C PHE A 3 -21.050 -0.246 -2.940 1.00 0.00 C ATOM 37 O PHE A 3 -19.842 -0.377 -2.744 1.00 0.00 O ATOM 38 CB PHE A 3 -22.262 -2.289 -3.723 1.00 0.00 C ATOM 39 CG PHE A 3 -21.204 -3.341 -3.856 1.00 0.00 C ATOM 40 CD1 PHE A 3 -20.385 -3.384 -4.971 1.00 0.00 C ATOM 41 CD2 PHE A 3 -21.029 -4.285 -2.860 1.00 0.00 C ATOM 42 CE1 PHE A 3 -19.407 -4.354 -5.090 1.00 0.00 C ATOM 43 CE2 PHE A 3 -20.054 -5.257 -2.972 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.242 -5.292 -4.089 1.00 0.00 C ATOM 0 HA PHE A 3 -21.599 -1.906 -1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.232 -2.772 -3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.303 -1.706 -4.643 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.511 -2.653 -5.756 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -21.662 -4.262 -1.985 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -18.773 -4.378 -5.964 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -19.927 -5.988 -2.188 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.479 -6.051 -4.180 1.00 0.00 H new ATOM 54 N ALA A 4 -21.579 0.837 -3.502 1.00 0.00 N ATOM 55 CA ALA A 4 -20.750 1.960 -3.922 1.00 0.00 C ATOM 56 C ALA A 4 -20.163 2.683 -2.716 1.00 0.00 C ATOM 57 O ALA A 4 -18.989 3.054 -2.713 1.00 0.00 O ATOM 58 CB ALA A 4 -21.556 2.924 -4.779 1.00 0.00 C ATOM 0 H ALA A 4 -22.576 0.960 -3.676 1.00 0.00 H new ATOM 0 HA ALA A 4 -19.926 1.570 -4.519 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -20.922 3.757 -5.084 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -21.923 2.404 -5.664 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.401 3.303 -4.204 1.00 0.00 H new ATOM 64 N GLU A 5 -20.987 2.878 -1.691 1.00 0.00 N ATOM 65 CA GLU A 5 -20.546 3.552 -0.476 1.00 0.00 C ATOM 66 C GLU A 5 -19.531 2.699 0.276 1.00 0.00 C ATOM 67 O GLU A 5 -18.593 3.221 0.880 1.00 0.00 O ATOM 68 CB GLU A 5 -21.739 3.865 0.429 1.00 0.00 C ATOM 69 CG GLU A 5 -22.711 4.871 -0.167 1.00 0.00 C ATOM 70 CD GLU A 5 -22.065 6.215 -0.440 1.00 0.00 C ATOM 71 OE1 GLU A 5 -21.546 6.408 -1.560 1.00 0.00 O ATOM 72 OE2 GLU A 5 -22.081 7.076 0.465 1.00 0.00 O ATOM 0 H GLU A 5 -21.962 2.579 -1.678 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.069 4.489 -0.764 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.274 2.940 0.643 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.371 4.248 1.381 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -23.117 4.472 -1.096 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.550 5.007 0.515 1.00 0.00 H new ATOM 79 N LEU A 6 -19.723 1.383 0.236 1.00 0.00 N ATOM 80 CA LEU A 6 -18.818 0.460 0.911 1.00 0.00 C ATOM 81 C LEU A 6 -17.631 0.132 0.017 1.00 0.00 C ATOM 82 O LEU A 6 -16.631 -0.416 0.474 1.00 0.00 O ATOM 83 CB LEU A 6 -19.551 -0.830 1.291 1.00 0.00 C ATOM 84 CG LEU A 6 -18.858 -1.682 2.356 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.878 -2.256 3.326 1.00 0.00 C ATOM 86 CD2 LEU A 6 -18.057 -2.802 1.707 1.00 0.00 C ATOM 0 H LEU A 6 -20.495 0.934 -0.256 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.456 0.941 1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.548 -0.571 1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.680 -1.434 0.393 1.00 0.00 H new ATOM 0 HG LEU A 6 -18.172 -1.043 2.912 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.367 -2.859 4.076 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.412 -1.442 3.817 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.588 -2.879 2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.571 -3.397 2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.725 -3.438 1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.300 -2.374 1.049 1.00 0.00 H new ATOM 98 N GLY A 7 -17.745 0.485 -1.258 1.00 0.00 N ATOM 99 CA GLY A 7 -16.674 0.214 -2.198 1.00 0.00 C ATOM 100 C GLY A 7 -15.441 1.052 -1.936 1.00 0.00 C ATOM 101 O GLY A 7 -14.334 0.526 -1.845 1.00 0.00 O ATOM 0 H GLY A 7 -18.559 0.953 -1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.409 -0.842 -2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.029 0.404 -3.211 1.00 0.00 H new ATOM 105 N MET A 8 -15.631 2.361 -1.813 1.00 0.00 N ATOM 106 CA MET A 8 -14.522 3.274 -1.566 1.00 0.00 C ATOM 107 C MET A 8 -13.940 3.066 -0.172 1.00 0.00 C ATOM 108 O MET A 8 -12.725 3.115 0.014 1.00 0.00 O ATOM 109 CB MET A 8 -14.984 4.723 -1.731 1.00 0.00 C ATOM 110 CG MET A 8 -15.449 5.055 -3.139 1.00 0.00 C ATOM 111 SD MET A 8 -14.121 4.941 -4.354 1.00 0.00 S ATOM 112 CE MET A 8 -15.002 5.347 -5.858 1.00 0.00 C ATOM 0 H MET A 8 -16.543 2.813 -1.880 1.00 0.00 H new ATOM 0 HA MET A 8 -13.741 3.063 -2.296 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.798 4.918 -1.033 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.165 5.390 -1.461 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.254 4.376 -3.421 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.863 6.063 -3.153 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.313 5.318 -6.702 1.00 0.00 H new ATOM 0 HE2 MET A 8 -15.802 4.624 -6.018 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.428 6.346 -5.771 1.00 0.00 H new ATOM 122 N ALA A 9 -14.810 2.834 0.804 1.00 0.00 N ATOM 123 CA ALA A 9 -14.376 2.619 2.180 1.00 0.00 C ATOM 124 C ALA A 9 -13.574 1.327 2.306 1.00 0.00 C ATOM 125 O ALA A 9 -12.524 1.296 2.948 1.00 0.00 O ATOM 126 CB ALA A 9 -15.576 2.590 3.113 1.00 0.00 C ATOM 0 H ALA A 9 -15.820 2.790 0.669 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.728 3.448 2.465 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.237 2.429 4.136 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.107 3.540 3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -16.245 1.781 2.820 1.00 0.00 H new ATOM 132 N PHE A 10 -14.080 0.264 1.691 1.00 0.00 N ATOM 133 CA PHE A 10 -13.420 -1.037 1.730 1.00 0.00 C ATOM 134 C PHE A 10 -12.121 -1.024 0.925 1.00 0.00 C ATOM 135 O PHE A 10 -11.103 -1.549 1.373 1.00 0.00 O ATOM 136 CB PHE A 10 -14.370 -2.118 1.205 1.00 0.00 C ATOM 137 CG PHE A 10 -13.701 -3.418 0.860 1.00 0.00 C ATOM 138 CD1 PHE A 10 -13.903 -3.996 -0.381 1.00 0.00 C ATOM 139 CD2 PHE A 10 -12.874 -4.059 1.769 1.00 0.00 C ATOM 140 CE1 PHE A 10 -13.294 -5.191 -0.712 1.00 0.00 C ATOM 141 CE2 PHE A 10 -12.262 -5.254 1.445 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.471 -5.821 0.202 1.00 0.00 C ATOM 0 H PHE A 10 -14.949 0.278 1.157 1.00 0.00 H new ATOM 0 HA PHE A 10 -13.163 -1.261 2.765 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.137 -2.306 1.956 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.878 -1.739 0.319 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -14.544 -3.507 -1.099 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -12.706 -3.619 2.741 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.461 -5.632 -1.684 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.621 -5.745 2.162 1.00 0.00 H new ATOM 0 HZ PHE A 10 -11.992 -6.754 -0.054 1.00 0.00 H new ATOM 152 N TRP A 11 -12.161 -0.427 -0.263 1.00 0.00 N ATOM 153 CA TRP A 11 -10.978 -0.355 -1.114 1.00 0.00 C ATOM 154 C TRP A 11 -9.875 0.469 -0.458 1.00 0.00 C ATOM 155 O TRP A 11 -8.703 0.103 -0.510 1.00 0.00 O ATOM 156 CB TRP A 11 -11.331 0.232 -2.481 1.00 0.00 C ATOM 157 CG TRP A 11 -11.686 -0.809 -3.500 1.00 0.00 C ATOM 158 CD1 TRP A 11 -12.913 -1.028 -4.058 1.00 0.00 C ATOM 159 CD2 TRP A 11 -10.803 -1.777 -4.080 1.00 0.00 C ATOM 160 NE1 TRP A 11 -12.845 -2.068 -4.953 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.561 -2.544 -4.985 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.443 -2.067 -3.925 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.006 -3.581 -5.730 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -8.894 -3.098 -4.666 1.00 0.00 C ATOM 165 CH2 TRP A 11 -9.674 -3.843 -5.559 1.00 0.00 C ATOM 0 H TRP A 11 -12.994 0.011 -0.656 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.608 -1.371 -1.253 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.169 0.920 -2.368 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.486 0.816 -2.847 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -13.806 -0.466 -3.829 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -13.624 -2.427 -5.504 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -8.833 -1.497 -3.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.606 -4.158 -6.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.846 -3.332 -4.554 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.215 -4.641 -6.124 1.00 0.00 H new ATOM 176 N HIS A 12 -10.256 1.584 0.155 1.00 0.00 N ATOM 177 CA HIS A 12 -9.295 2.453 0.825 1.00 0.00 C ATOM 178 C HIS A 12 -8.717 1.774 2.062 1.00 0.00 C ATOM 179 O HIS A 12 -7.522 1.880 2.339 1.00 0.00 O ATOM 180 CB HIS A 12 -9.954 3.777 1.215 1.00 0.00 C ATOM 181 CG HIS A 12 -10.173 4.700 0.057 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.487 4.275 -1.215 1.00 0.00 N ATOM 183 CD2 HIS A 12 -10.116 6.055 -0.005 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.609 5.359 -1.993 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.394 6.465 -1.306 1.00 0.00 N ATOM 0 H HIS A 12 -11.222 1.907 0.202 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.480 2.654 0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.913 3.570 1.691 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.332 4.279 1.956 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.891 6.711 0.823 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.852 5.331 -3.045 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.425 7.423 -1.656 1.00 0.00 H new ATOM 193 N ASP A 13 -9.574 1.078 2.802 1.00 0.00 N ATOM 194 CA ASP A 13 -9.152 0.386 4.014 1.00 0.00 C ATOM 195 C ASP A 13 -8.184 -0.748 3.692 1.00 0.00 C ATOM 196 O ASP A 13 -7.184 -0.932 4.385 1.00 0.00 O ATOM 197 CB ASP A 13 -10.369 -0.166 4.758 1.00 0.00 C ATOM 198 CG ASP A 13 -9.989 -0.866 6.048 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.997 -0.204 7.108 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.683 -2.076 5.998 1.00 0.00 O ATOM 0 H ASP A 13 -10.565 0.978 2.583 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.637 1.106 4.650 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -11.057 0.650 4.980 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.901 -0.864 4.112 1.00 0.00 H new ATOM 205 N LEU A 14 -8.486 -1.511 2.643 1.00 0.00 N ATOM 206 CA LEU A 14 -7.630 -2.620 2.237 1.00 0.00 C ATOM 207 C LEU A 14 -6.356 -2.107 1.577 1.00 0.00 C ATOM 208 O LEU A 14 -5.308 -2.743 1.655 1.00 0.00 O ATOM 209 CB LEU A 14 -8.378 -3.577 1.298 1.00 0.00 C ATOM 210 CG LEU A 14 -8.520 -3.122 -0.154 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.311 -3.560 -0.966 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.798 -3.684 -0.757 1.00 0.00 C ATOM 0 H LEU A 14 -9.314 -1.381 2.062 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.352 -3.174 3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.864 -4.538 1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.376 -3.745 1.704 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.574 -2.034 -0.176 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.426 -3.229 -1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.409 -3.119 -0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.230 -4.647 -0.941 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.888 -3.353 -1.792 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.767 -4.773 -0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.656 -3.329 -0.186 1.00 0.00 H new ATOM 224 N ALA A 15 -6.460 -0.956 0.925 1.00 0.00 N ATOM 225 CA ALA A 15 -5.323 -0.356 0.239 1.00 0.00 C ATOM 226 C ALA A 15 -4.277 0.159 1.223 1.00 0.00 C ATOM 227 O ALA A 15 -3.083 0.110 0.945 1.00 0.00 O ATOM 228 CB ALA A 15 -5.790 0.767 -0.675 1.00 0.00 C ATOM 0 H ALA A 15 -7.324 -0.418 0.857 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.853 -1.133 -0.364 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.930 1.206 -1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.483 0.369 -1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.293 1.532 -0.084 1.00 0.00 H new ATOM 234 N ALA A 16 -4.733 0.660 2.367 1.00 0.00 N ATOM 235 CA ALA A 16 -3.831 1.195 3.385 1.00 0.00 C ATOM 236 C ALA A 16 -2.670 0.236 3.687 1.00 0.00 C ATOM 237 O ALA A 16 -1.507 0.628 3.584 1.00 0.00 O ATOM 238 CB ALA A 16 -4.607 1.543 4.651 1.00 0.00 C ATOM 0 H ALA A 16 -5.722 0.707 2.614 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.388 2.109 2.989 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.922 1.940 5.400 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.365 2.291 4.419 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.090 0.646 5.040 1.00 0.00 H new ATOM 244 N PRO A 17 -2.952 -1.031 4.063 1.00 0.00 N ATOM 245 CA PRO A 17 -1.899 -2.012 4.361 1.00 0.00 C ATOM 246 C PRO A 17 -1.175 -2.490 3.106 1.00 0.00 C ATOM 247 O PRO A 17 -0.024 -2.920 3.169 1.00 0.00 O ATOM 248 CB PRO A 17 -2.667 -3.171 4.996 1.00 0.00 C ATOM 249 CG PRO A 17 -4.039 -3.073 4.433 1.00 0.00 C ATOM 250 CD PRO A 17 -4.302 -1.607 4.238 1.00 0.00 C ATOM 0 HA PRO A 17 -1.122 -1.590 4.998 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.208 -4.129 4.754 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.679 -3.089 6.083 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.113 -3.612 3.488 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.771 -3.514 5.110 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.931 -1.425 3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.814 -1.174 5.097 1.00 0.00 H new ATOM 258 N VAL A 18 -1.859 -2.412 1.969 1.00 0.00 N ATOM 259 CA VAL A 18 -1.286 -2.842 0.700 1.00 0.00 C ATOM 260 C VAL A 18 -0.182 -1.892 0.246 1.00 0.00 C ATOM 261 O VAL A 18 0.902 -2.322 -0.145 1.00 0.00 O ATOM 262 CB VAL A 18 -2.367 -2.931 -0.398 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.737 -3.150 -1.765 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.357 -4.043 -0.082 1.00 0.00 C ATOM 0 H VAL A 18 -2.812 -2.054 1.901 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.860 -3.833 0.859 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.905 -1.983 -0.422 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.520 -3.209 -2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.071 -2.318 -1.996 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.168 -4.080 -1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.112 -4.092 -0.866 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.829 -4.995 -0.027 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.840 -3.840 0.874 1.00 0.00 H new ATOM 274 N ILE A 19 -0.471 -0.598 0.304 1.00 0.00 N ATOM 275 CA ILE A 19 0.482 0.426 -0.102 1.00 0.00 C ATOM 276 C ILE A 19 1.644 0.522 0.879 1.00 0.00 C ATOM 277 O ILE A 19 2.792 0.705 0.478 1.00 0.00 O ATOM 278 CB ILE A 19 -0.201 1.802 -0.206 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.400 1.728 -1.153 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.791 2.854 -0.679 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.397 2.846 -0.949 1.00 0.00 C ATOM 0 H ILE A 19 -1.365 -0.231 0.631 1.00 0.00 H new ATOM 0 HA ILE A 19 0.866 0.136 -1.080 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.559 2.089 0.783 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.042 1.754 -2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.904 0.772 -1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.292 3.820 -0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.616 2.921 0.030 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.177 2.575 -1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.221 2.732 -1.653 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.783 2.808 0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.907 3.805 -1.116 1.00 0.00 H new ATOM 293 N ALA A 20 1.336 0.400 2.165 1.00 0.00 N ATOM 294 CA ALA A 20 2.352 0.478 3.208 1.00 0.00 C ATOM 295 C ALA A 20 3.350 -0.671 3.100 1.00 0.00 C ATOM 296 O ALA A 20 4.559 -0.463 3.200 1.00 0.00 O ATOM 297 CB ALA A 20 1.693 0.487 4.580 1.00 0.00 C ATOM 0 H ALA A 20 0.389 0.246 2.511 1.00 0.00 H new ATOM 0 HA ALA A 20 2.904 1.408 3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.460 0.545 5.352 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.031 1.349 4.660 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.115 -0.427 4.712 1.00 0.00 H new ATOM 303 N GLY A 21 2.837 -1.881 2.895 1.00 0.00 N ATOM 304 CA GLY A 21 3.700 -3.044 2.781 1.00 0.00 C ATOM 305 C GLY A 21 4.620 -2.972 1.578 1.00 0.00 C ATOM 306 O GLY A 21 5.815 -3.249 1.685 1.00 0.00 O ATOM 0 H GLY A 21 1.840 -2.077 2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.299 -3.137 3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.086 -3.942 2.711 1.00 0.00 H new