USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 277 hydrogens (38 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 NoAdj-H: A 20 4PH H2 : A 20 4PH N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 4PH H2 : A 27 4PH N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 4PH H2 : A 34 4PH N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0448 USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= -0.0451 (180deg=-0.26) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -173:sc=-0.00582 (180deg=-0.0835) USER MOD Single : A 11 ASN : amide:sc= -1.03! C(o=-1!,f=-12!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00589 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.0475 (180deg=-0.249) USER MOD Single : A 21 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.071) USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= -0.172 (180deg=-0.634) USER MOD Single : A 28 GLN : amide:sc= -0.19 K(o=-0.19,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ 157:sc= -1.24 (180deg=-2.25!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.433 -3.224 4.746 1.00 1.48 C HETATM 2 O ACE A 0 12.867 -2.855 5.776 1.00 1.69 O HETATM 3 CH3 ACE A 0 14.252 -2.264 3.931 1.00 1.47 C HETATM 0 H1 ACE A 0 15.280 -2.621 3.873 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.836 -2.193 2.926 1.00 1.47 H new HETATM 0 H3 ACE A 0 14.235 -1.281 4.401 1.00 1.47 H new ATOM 7 N PRO A 1 13.336 -4.479 4.294 1.00 1.47 N ATOM 8 CA PRO A 1 12.586 -4.832 3.085 1.00 1.26 C ATOM 9 C PRO A 1 11.104 -4.474 3.212 1.00 1.14 C ATOM 10 O PRO A 1 10.410 -4.986 4.093 1.00 1.30 O ATOM 11 CB PRO A 1 12.765 -6.353 2.978 1.00 1.51 C ATOM 12 CG PRO A 1 13.954 -6.672 3.815 1.00 1.89 C ATOM 13 CD PRO A 1 13.964 -5.651 4.919 1.00 1.79 C ATOM 0 HA PRO A 1 12.942 -4.292 2.208 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.880 -6.879 3.336 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.920 -6.658 1.943 1.00 1.51 H new ATOM 0 HG2 PRO A 1 13.889 -7.683 4.218 1.00 1.89 H new ATOM 0 HG3 PRO A 1 14.871 -6.622 3.227 1.00 1.89 H new ATOM 0 HD2 PRO A 1 13.404 -5.993 5.789 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.977 -5.433 5.258 1.00 1.79 H new ATOM 21 N PRO A 2 10.606 -3.574 2.350 1.00 0.93 N ATOM 22 CA PRO A 2 9.204 -3.150 2.384 1.00 0.86 C ATOM 23 C PRO A 2 8.264 -4.238 1.864 1.00 0.85 C ATOM 24 O PRO A 2 8.397 -4.701 0.728 1.00 0.90 O ATOM 25 CB PRO A 2 9.179 -1.924 1.467 1.00 0.75 C ATOM 26 CG PRO A 2 10.328 -2.096 0.538 1.00 0.85 C ATOM 27 CD PRO A 2 11.367 -2.899 1.278 1.00 0.86 C ATOM 0 HA PRO A 2 8.861 -2.939 3.397 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.238 -1.863 0.920 1.00 0.75 H new ATOM 0 HB3 PRO A 2 9.274 -1.003 2.042 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.017 -2.610 -0.371 1.00 0.85 H new ATOM 0 HG3 PRO A 2 10.729 -1.129 0.236 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.856 -3.619 0.622 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.149 -2.259 1.687 1.00 0.86 H new ATOM 35 N THR A 3 7.324 -4.649 2.700 1.00 0.97 N ATOM 36 CA THR A 3 6.399 -5.708 2.348 1.00 1.05 C ATOM 37 C THR A 3 5.241 -5.175 1.512 1.00 0.79 C ATOM 38 O THR A 3 4.628 -4.161 1.851 1.00 0.75 O ATOM 39 CB THR A 3 5.858 -6.405 3.609 1.00 1.39 C ATOM 40 OG1 THR A 3 5.626 -5.439 4.645 1.00 1.47 O ATOM 41 CG2 THR A 3 6.829 -7.466 4.099 1.00 1.71 C ATOM 0 H THR A 3 7.183 -4.261 3.633 1.00 0.97 H new ATOM 0 HA THR A 3 6.948 -6.436 1.751 1.00 1.05 H new ATOM 0 HB THR A 3 4.916 -6.891 3.353 1.00 1.39 H new ATOM 0 HG1 THR A 3 5.280 -5.891 5.443 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.425 -7.945 4.991 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.974 -8.214 3.320 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.785 -7.001 4.338 1.00 1.71 H new ATOM 49 N LYS A 4 4.953 -5.860 0.415 1.00 0.76 N ATOM 50 CA LYS A 4 3.895 -5.440 -0.495 1.00 0.63 C ATOM 51 C LYS A 4 2.517 -5.764 0.082 1.00 0.57 C ATOM 52 O LYS A 4 2.288 -6.860 0.594 1.00 0.69 O ATOM 53 CB LYS A 4 4.058 -6.103 -1.872 1.00 0.83 C ATOM 54 CG LYS A 4 3.816 -7.601 -1.869 1.00 1.02 C ATOM 55 CD LYS A 4 3.972 -8.198 -3.257 1.00 1.29 C ATOM 56 CE LYS A 4 3.758 -9.703 -3.241 1.00 1.72 C ATOM 57 NZ LYS A 4 2.426 -10.075 -2.694 1.00 1.84 N ATOM 0 H LYS A 4 5.438 -6.712 0.132 1.00 0.76 H new ATOM 0 HA LYS A 4 3.975 -4.360 -0.618 1.00 0.63 H new ATOM 0 HB2 LYS A 4 3.367 -5.635 -2.573 1.00 0.83 H new ATOM 0 HB3 LYS A 4 5.065 -5.909 -2.240 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.516 -8.081 -1.185 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.813 -7.807 -1.495 1.00 1.02 H new ATOM 0 HD2 LYS A 4 3.257 -7.735 -3.936 1.00 1.29 H new ATOM 0 HD3 LYS A 4 4.967 -7.975 -3.641 1.00 1.29 H new ATOM 0 HE2 LYS A 4 3.855 -10.093 -4.254 1.00 1.72 H new ATOM 0 HE3 LYS A 4 4.539 -10.173 -2.643 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 2.233 -11.076 -2.901 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 2.420 -9.927 -1.665 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 1.693 -9.482 -3.133 1.00 1.84 H new ATOM 71 N PRO A 5 1.591 -4.798 0.034 1.00 0.52 N ATOM 72 CA PRO A 5 0.205 -5.005 0.470 1.00 0.58 C ATOM 73 C PRO A 5 -0.602 -5.836 -0.526 1.00 0.52 C ATOM 74 O PRO A 5 -0.207 -5.997 -1.683 1.00 0.52 O ATOM 75 CB PRO A 5 -0.351 -3.584 0.547 1.00 0.70 C ATOM 76 CG PRO A 5 0.457 -2.797 -0.423 1.00 0.71 C ATOM 77 CD PRO A 5 1.827 -3.412 -0.422 1.00 0.62 C ATOM 0 HA PRO A 5 0.150 -5.556 1.409 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.410 -3.561 0.288 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.260 -3.179 1.555 1.00 0.70 H new ATOM 0 HG2 PRO A 5 0.014 -2.834 -1.418 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.501 -1.747 -0.132 1.00 0.71 H new ATOM 0 HD2 PRO A 5 2.277 -3.389 -1.415 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.504 -2.880 0.247 1.00 0.62 H new ATOM 85 N THR A 6 -1.728 -6.367 -0.072 1.00 0.61 N ATOM 86 CA THR A 6 -2.610 -7.136 -0.934 1.00 0.65 C ATOM 87 C THR A 6 -3.726 -6.249 -1.479 1.00 0.49 C ATOM 88 O THR A 6 -4.046 -5.211 -0.900 1.00 0.44 O ATOM 89 CB THR A 6 -3.219 -8.347 -0.191 1.00 0.88 C ATOM 90 OG1 THR A 6 -3.875 -9.223 -1.117 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.213 -7.903 0.871 1.00 0.96 C ATOM 0 H THR A 6 -2.052 -6.278 0.891 1.00 0.61 H new ATOM 0 HA THR A 6 -2.011 -7.514 -1.762 1.00 0.65 H new ATOM 0 HB THR A 6 -2.401 -8.877 0.297 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.254 -9.986 -0.633 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.623 -8.779 1.375 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.708 -7.269 1.599 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.022 -7.343 0.401 1.00 0.96 H new ATOM 99 N LYS A 7 -4.300 -6.657 -2.601 1.00 0.49 N ATOM 100 CA LYS A 7 -5.370 -5.899 -3.236 1.00 0.41 C ATOM 101 C LYS A 7 -6.636 -5.925 -2.387 1.00 0.34 C ATOM 102 O LYS A 7 -7.038 -6.981 -1.892 1.00 0.44 O ATOM 103 CB LYS A 7 -5.660 -6.447 -4.635 1.00 0.55 C ATOM 104 CG LYS A 7 -4.505 -6.277 -5.611 1.00 0.75 C ATOM 105 CD LYS A 7 -4.179 -4.809 -5.843 1.00 0.94 C ATOM 106 CE LYS A 7 -3.092 -4.632 -6.891 1.00 1.39 C ATOM 107 NZ LYS A 7 -1.804 -5.252 -6.479 1.00 1.88 N ATOM 0 H LYS A 7 -4.042 -7.512 -3.093 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.040 -4.864 -3.327 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.905 -7.506 -4.557 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.540 -5.945 -5.037 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.624 -6.789 -5.225 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.758 -6.749 -6.561 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -5.079 -4.282 -6.160 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -3.858 -4.355 -4.905 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -3.421 -5.075 -7.831 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -2.938 -3.569 -7.076 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -1.064 -5.005 -7.167 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -1.534 -4.899 -5.539 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -1.912 -6.286 -6.443 1.00 1.88 H new ATOM 121 N PRO A 8 -7.267 -4.756 -2.188 1.00 0.32 N ATOM 122 CA PRO A 8 -8.509 -4.643 -1.418 1.00 0.36 C ATOM 123 C PRO A 8 -9.638 -5.499 -1.981 1.00 0.31 C ATOM 124 O PRO A 8 -10.007 -5.371 -3.152 1.00 0.35 O ATOM 125 CB PRO A 8 -8.872 -3.158 -1.524 1.00 0.51 C ATOM 126 CG PRO A 8 -7.607 -2.463 -1.873 1.00 0.57 C ATOM 127 CD PRO A 8 -6.802 -3.445 -2.678 1.00 0.44 C ATOM 0 HA PRO A 8 -8.371 -4.994 -0.395 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.633 -2.994 -2.287 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.278 -2.785 -0.583 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.805 -1.558 -2.447 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.068 -2.160 -0.975 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.981 -3.330 -3.747 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.732 -3.313 -2.518 1.00 0.44 H new ATOM 135 N GLY A 9 -10.171 -6.375 -1.144 1.00 0.32 N ATOM 136 CA GLY A 9 -11.298 -7.193 -1.539 1.00 0.36 C ATOM 137 C GLY A 9 -12.602 -6.654 -0.992 1.00 0.34 C ATOM 138 O GLY A 9 -13.418 -6.110 -1.733 1.00 0.36 O ATOM 0 H GLY A 9 -9.841 -6.535 -0.192 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.351 -7.238 -2.627 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.149 -8.213 -1.185 1.00 0.36 H new ATOM 142 N ASP A 10 -12.787 -6.781 0.316 1.00 0.45 N ATOM 143 CA ASP A 10 -13.987 -6.266 0.973 1.00 0.55 C ATOM 144 C ASP A 10 -13.746 -4.842 1.456 1.00 0.51 C ATOM 145 O ASP A 10 -14.681 -4.071 1.666 1.00 0.57 O ATOM 146 CB ASP A 10 -14.391 -7.150 2.157 1.00 0.77 C ATOM 147 CG ASP A 10 -14.802 -8.545 1.742 1.00 1.58 C ATOM 148 OD1 ASP A 10 -15.927 -8.707 1.215 1.00 2.10 O ATOM 149 OD2 ASP A 10 -14.003 -9.485 1.934 1.00 2.27 O ATOM 0 H ASP A 10 -12.124 -7.235 0.944 1.00 0.45 H new ATOM 0 HA ASP A 10 -14.799 -6.272 0.246 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -13.556 -7.216 2.855 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -15.216 -6.678 2.690 1.00 0.77 H new ATOM 154 N ASN A 11 -12.474 -4.507 1.623 1.00 0.46 N ATOM 155 CA ASN A 11 -12.061 -3.175 2.052 1.00 0.48 C ATOM 156 C ASN A 11 -11.910 -2.241 0.858 1.00 0.35 C ATOM 157 O ASN A 11 -11.392 -1.134 0.984 1.00 0.41 O ATOM 158 CB ASN A 11 -10.745 -3.233 2.844 1.00 0.61 C ATOM 159 CG ASN A 11 -9.589 -3.837 2.063 1.00 0.59 C ATOM 160 OD1 ASN A 11 -9.777 -4.724 1.232 1.00 0.76 O ATOM 161 ND2 ASN A 11 -8.378 -3.365 2.333 1.00 0.94 N ATOM 0 H ASN A 11 -11.698 -5.150 1.465 1.00 0.46 H new ATOM 0 HA ASN A 11 -12.841 -2.783 2.705 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -10.474 -2.224 3.156 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -10.903 -3.816 3.752 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -7.564 -3.739 1.844 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -8.261 -2.629 3.029 1.00 0.94 H new ATOM 168 N ALA A 12 -12.366 -2.698 -0.300 1.00 0.24 N ATOM 169 CA ALA A 12 -12.251 -1.938 -1.538 1.00 0.22 C ATOM 170 C ALA A 12 -13.324 -0.857 -1.644 1.00 0.26 C ATOM 171 O ALA A 12 -13.679 -0.427 -2.743 1.00 0.34 O ATOM 172 CB ALA A 12 -12.330 -2.880 -2.727 1.00 0.27 C ATOM 0 H ALA A 12 -12.825 -3.603 -0.408 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.284 -1.435 -1.535 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -12.244 -2.308 -3.651 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.518 -3.605 -2.672 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -13.286 -3.404 -2.713 1.00 0.27 H new ATOM 178 N THR A 13 -13.833 -0.419 -0.503 1.00 0.29 N ATOM 179 CA THR A 13 -14.820 0.644 -0.460 1.00 0.36 C ATOM 180 C THR A 13 -14.166 1.974 -0.814 1.00 0.31 C ATOM 181 O THR A 13 -13.013 2.200 -0.459 1.00 0.27 O ATOM 182 CB THR A 13 -15.467 0.734 0.933 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.449 0.782 1.941 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.378 -0.455 1.181 1.00 0.56 C ATOM 0 H THR A 13 -13.575 -0.788 0.412 1.00 0.29 H new ATOM 0 HA THR A 13 -15.599 0.419 -1.188 1.00 0.36 H new ATOM 0 HB THR A 13 -16.065 1.644 0.977 1.00 0.44 H new ATOM 0 HG1 THR A 13 -14.867 0.841 2.825 1.00 0.45 H new ATOM 0 HG21 THR A 13 -16.825 -0.371 2.172 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.166 -0.473 0.428 1.00 0.56 H new ATOM 0 HG23 THR A 13 -15.798 -1.376 1.122 1.00 0.56 H new ATOM 192 N PRO A 14 -14.885 2.859 -1.527 1.00 0.37 N ATOM 193 CA PRO A 14 -14.349 4.143 -2.002 1.00 0.36 C ATOM 194 C PRO A 14 -13.484 4.877 -0.971 1.00 0.32 C ATOM 195 O PRO A 14 -12.444 5.445 -1.316 1.00 0.39 O ATOM 196 CB PRO A 14 -15.611 4.948 -2.303 1.00 0.45 C ATOM 197 CG PRO A 14 -16.643 3.940 -2.674 1.00 0.53 C ATOM 198 CD PRO A 14 -16.288 2.663 -1.947 1.00 0.49 C ATOM 0 HA PRO A 14 -13.682 4.002 -2.852 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.923 5.529 -1.435 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -15.442 5.655 -3.115 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.638 4.283 -2.390 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -16.657 3.780 -3.752 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.941 2.499 -1.089 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -16.391 1.794 -2.597 1.00 0.49 H new ATOM 206 N GLU A 15 -13.903 4.850 0.289 1.00 0.35 N ATOM 207 CA GLU A 15 -13.191 5.570 1.340 1.00 0.42 C ATOM 208 C GLU A 15 -11.902 4.861 1.750 1.00 0.34 C ATOM 209 O GLU A 15 -10.852 5.493 1.883 1.00 0.39 O ATOM 210 CB GLU A 15 -14.088 5.770 2.563 1.00 0.61 C ATOM 211 CG GLU A 15 -15.171 6.814 2.360 1.00 0.79 C ATOM 212 CD GLU A 15 -16.043 6.992 3.583 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.167 6.452 3.600 1.00 1.22 O ATOM 214 OE2 GLU A 15 -15.607 7.673 4.534 1.00 1.60 O ATOM 0 H GLU A 15 -14.727 4.341 0.607 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.920 6.543 0.931 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.555 4.819 2.819 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.470 6.061 3.412 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -14.708 7.768 2.106 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.794 6.526 1.513 1.00 0.79 H new ATOM 221 N LYS A 16 -11.972 3.551 1.939 1.00 0.29 N ATOM 222 CA LYS A 16 -10.819 2.800 2.412 1.00 0.28 C ATOM 223 C LYS A 16 -9.894 2.451 1.248 1.00 0.22 C ATOM 224 O LYS A 16 -8.706 2.190 1.438 1.00 0.26 O ATOM 225 CB LYS A 16 -11.259 1.541 3.166 1.00 0.38 C ATOM 226 CG LYS A 16 -10.111 0.827 3.863 1.00 0.52 C ATOM 227 CD LYS A 16 -10.605 -0.228 4.838 1.00 1.03 C ATOM 228 CE LYS A 16 -9.441 -0.949 5.497 1.00 1.36 C ATOM 229 NZ LYS A 16 -9.890 -2.009 6.435 1.00 1.90 N ATOM 0 H LYS A 16 -12.808 2.990 1.774 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.263 3.426 3.110 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -12.012 1.813 3.906 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.734 0.854 2.466 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -9.469 0.359 3.117 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.501 1.556 4.396 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -11.227 0.240 5.601 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -11.233 -0.948 4.313 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -8.809 -1.392 4.727 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -8.828 -0.227 6.036 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -9.061 -2.472 6.859 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -10.471 -1.585 7.186 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -10.453 -2.714 5.918 1.00 1.90 H new ATOM 243 N LEU A 17 -10.443 2.470 0.041 1.00 0.19 N ATOM 244 CA LEU A 17 -9.654 2.303 -1.172 1.00 0.21 C ATOM 245 C LEU A 17 -8.662 3.454 -1.288 1.00 0.21 C ATOM 246 O LEU A 17 -7.535 3.284 -1.755 1.00 0.26 O ATOM 247 CB LEU A 17 -10.577 2.268 -2.395 1.00 0.26 C ATOM 248 CG LEU A 17 -9.899 1.998 -3.736 1.00 0.32 C ATOM 249 CD1 LEU A 17 -9.216 0.641 -3.728 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.922 2.072 -4.854 1.00 0.41 C ATOM 0 H LEU A 17 -11.441 2.601 -0.125 1.00 0.19 H new ATOM 0 HA LEU A 17 -9.106 1.362 -1.126 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.335 1.501 -2.232 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -11.099 3.223 -2.460 1.00 0.26 H new ATOM 0 HG LEU A 17 -9.137 2.759 -3.903 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.739 0.468 -4.693 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.462 0.618 -2.941 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.956 -0.138 -3.544 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.432 1.879 -5.808 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.699 1.326 -4.687 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.371 3.065 -4.871 1.00 0.41 H new ATOM 262 N ALA A 18 -9.096 4.620 -0.828 1.00 0.21 N ATOM 263 CA ALA A 18 -8.252 5.802 -0.798 1.00 0.26 C ATOM 264 C ALA A 18 -7.177 5.657 0.272 1.00 0.26 C ATOM 265 O ALA A 18 -6.041 6.095 0.094 1.00 0.31 O ATOM 266 CB ALA A 18 -9.099 7.035 -0.539 1.00 0.32 C ATOM 0 H ALA A 18 -10.038 4.771 -0.467 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.760 5.912 -1.765 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.460 7.918 -0.518 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -9.839 7.142 -1.333 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.608 6.932 0.420 1.00 0.32 H new ATOM 272 N LYS A 19 -7.548 5.036 1.387 1.00 0.26 N ATOM 273 CA LYS A 19 -6.597 4.732 2.447 1.00 0.32 C ATOM 274 C LYS A 19 -5.553 3.746 1.938 1.00 0.29 C ATOM 275 O LYS A 19 -4.372 3.848 2.264 1.00 0.34 O ATOM 276 CB LYS A 19 -7.315 4.153 3.670 1.00 0.40 C ATOM 277 CG LYS A 19 -6.372 3.782 4.806 1.00 0.58 C ATOM 278 CD LYS A 19 -7.118 3.213 6.006 1.00 1.26 C ATOM 279 CE LYS A 19 -8.055 4.236 6.633 1.00 1.57 C ATOM 280 NZ LYS A 19 -7.334 5.457 7.082 1.00 2.18 N ATOM 0 H LYS A 19 -8.503 4.733 1.579 1.00 0.26 H new ATOM 0 HA LYS A 19 -6.103 5.656 2.746 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -8.041 4.880 4.033 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.874 3.267 3.368 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.647 3.050 4.450 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.811 4.664 5.113 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -7.691 2.339 5.696 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -6.399 2.874 6.752 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -8.822 4.514 5.911 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -8.566 3.785 7.483 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -7.951 6.015 7.706 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -6.475 5.182 7.600 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -7.070 6.029 6.254 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.103 1.838 0.509 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.904 0.804 -0.290 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.051 -0.214 -0.991 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.915 -0.189 -2.368 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.388 -1.192 -0.272 1.00 1.23 C HETATM 299 CE2 4PH A 20 -4.131 -1.123 -3.018 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.601 -2.127 -0.914 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.473 -2.088 -2.286 1.00 0.38 C HETATM 302 C 4PH A 20 -4.095 2.552 -0.387 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.659 -3.010 -2.930 1.00 0.43 C HETATM 304 O 4PH A 20 -2.901 2.284 -0.318 1.00 0.28 O HETATM 305 N 4PH A 20 -5.999 2.799 1.124 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.251 -3.580 -3.646 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -1.860 -2.486 -3.455 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -4.033 -1.097 -4.103 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.083 -2.894 -0.338 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.432 0.576 -2.947 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.488 -1.225 0.813 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.588 0.289 0.384 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.515 1.323 -1.029 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.554 1.316 1.293 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.226 -3.689 -2.195 1.00 0.43 H new HETATM 0 H 4PH A 20 -7.006 2.717 0.987 1.00 0.24 H new ATOM 317 N GLN A 21 -4.576 3.477 -1.213 1.00 0.26 N ATOM 318 CA GLN A 21 -3.694 4.257 -2.079 1.00 0.30 C ATOM 319 C GLN A 21 -2.699 5.070 -1.254 1.00 0.31 C ATOM 320 O GLN A 21 -1.552 5.262 -1.659 1.00 0.34 O ATOM 321 CB GLN A 21 -4.509 5.181 -2.987 1.00 0.35 C ATOM 322 CG GLN A 21 -5.344 4.437 -4.014 1.00 0.40 C ATOM 323 CD GLN A 21 -4.495 3.726 -5.052 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.177 4.286 -6.100 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.116 2.488 -4.770 1.00 0.55 N ATOM 0 H GLN A 21 -5.566 3.705 -1.302 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.134 3.560 -2.703 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.166 5.795 -2.371 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.831 5.860 -3.504 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -5.975 3.708 -3.505 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -6.010 5.140 -4.514 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.399 2.056 -3.890 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.541 1.967 -5.432 1.00 0.55 H new ATOM 334 N ALA A 22 -3.146 5.535 -0.095 1.00 0.33 N ATOM 335 CA ALA A 22 -2.291 6.274 0.819 1.00 0.38 C ATOM 336 C ALA A 22 -1.222 5.365 1.413 1.00 0.36 C ATOM 337 O ALA A 22 -0.068 5.766 1.577 1.00 0.39 O ATOM 338 CB ALA A 22 -3.128 6.901 1.920 1.00 0.47 C ATOM 0 H ALA A 22 -4.103 5.411 0.234 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.790 7.066 0.263 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.480 7.453 2.601 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.856 7.582 1.480 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.650 6.118 2.471 1.00 0.47 H new ATOM 344 N ASP A 23 -1.613 4.137 1.721 1.00 0.35 N ATOM 345 CA ASP A 23 -0.687 3.145 2.262 1.00 0.39 C ATOM 346 C ASP A 23 0.348 2.748 1.212 1.00 0.33 C ATOM 347 O ASP A 23 1.525 2.554 1.527 1.00 0.37 O ATOM 348 CB ASP A 23 -1.454 1.910 2.757 1.00 0.47 C ATOM 349 CG ASP A 23 -0.535 0.833 3.293 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.052 1.031 4.376 1.00 0.66 O ATOM 351 OD2 ASP A 23 -0.387 -0.212 2.625 1.00 0.59 O ATOM 0 H ASP A 23 -2.569 3.800 1.606 1.00 0.35 H new ATOM 0 HA ASP A 23 -0.163 3.588 3.109 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -2.152 2.209 3.539 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -2.047 1.503 1.938 1.00 0.47 H new ATOM 356 N LEU A 24 -0.088 2.658 -0.041 1.00 0.29 N ATOM 357 CA LEU A 24 0.813 2.354 -1.151 1.00 0.29 C ATOM 358 C LEU A 24 1.867 3.436 -1.311 1.00 0.27 C ATOM 359 O LEU A 24 2.982 3.159 -1.738 1.00 0.28 O ATOM 360 CB LEU A 24 0.039 2.177 -2.464 1.00 0.34 C ATOM 361 CG LEU A 24 -0.492 0.765 -2.739 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.631 -0.145 -3.216 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.140 0.179 -1.500 1.00 0.80 C ATOM 0 H LEU A 24 -1.061 2.791 -0.315 1.00 0.29 H new ATOM 0 HA LEU A 24 1.312 1.414 -0.916 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.804 2.868 -2.463 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.689 2.468 -3.289 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.246 0.838 -3.523 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.235 -1.143 -3.406 1.00 0.84 H new ATOM 0 HD12 LEU A 24 1.059 0.256 -4.134 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.404 -0.201 -2.450 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.508 -0.823 -1.721 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.406 0.126 -0.696 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -1.972 0.812 -1.191 1.00 0.80 H new ATOM 375 N ALA A 25 1.515 4.663 -0.955 1.00 0.30 N ATOM 376 CA ALA A 25 2.456 5.772 -1.019 1.00 0.35 C ATOM 377 C ALA A 25 3.623 5.542 -0.062 1.00 0.34 C ATOM 378 O ALA A 25 4.743 5.979 -0.317 1.00 0.39 O ATOM 379 CB ALA A 25 1.755 7.080 -0.703 1.00 0.42 C ATOM 0 H ALA A 25 0.586 4.916 -0.619 1.00 0.30 H new ATOM 0 HA ALA A 25 2.853 5.830 -2.033 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.472 7.899 -0.755 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.958 7.249 -1.427 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.331 7.032 0.300 1.00 0.42 H new ATOM 385 N LYS A 26 3.355 4.843 1.035 1.00 0.34 N ATOM 386 CA LYS A 26 4.403 4.484 1.978 1.00 0.38 C ATOM 387 C LYS A 26 5.237 3.336 1.425 1.00 0.30 C ATOM 388 O LYS A 26 6.468 3.366 1.479 1.00 0.32 O ATOM 389 CB LYS A 26 3.810 4.103 3.337 1.00 0.48 C ATOM 390 CG LYS A 26 3.355 5.297 4.156 1.00 0.64 C ATOM 391 CD LYS A 26 2.900 4.879 5.542 1.00 1.38 C ATOM 392 CE LYS A 26 2.712 6.080 6.454 1.00 1.84 C ATOM 393 NZ LYS A 26 3.968 6.864 6.604 1.00 2.44 N ATOM 0 H LYS A 26 2.424 4.515 1.291 1.00 0.34 H new ATOM 0 HA LYS A 26 5.046 5.352 2.120 1.00 0.38 H new ATOM 0 HB2 LYS A 26 2.962 3.436 3.180 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.554 3.545 3.905 1.00 0.48 H new ATOM 0 HG2 LYS A 26 4.172 6.014 4.241 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.539 5.803 3.641 1.00 0.64 H new ATOM 0 HD2 LYS A 26 1.963 4.328 5.467 1.00 1.38 H new ATOM 0 HD3 LYS A 26 3.634 4.202 5.978 1.00 1.38 H new ATOM 0 HE2 LYS A 26 1.929 6.722 6.052 1.00 1.84 H new ATOM 0 HE3 LYS A 26 2.375 5.743 7.434 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 3.940 7.397 7.497 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 4.782 6.217 6.613 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 4.061 7.527 5.808 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.214 1.187 0.279 1.00 0.24 C HETATM 408 CB 4PH A 27 4.169 0.160 -0.186 1.00 0.29 C HETATM 409 CG 4PH A 27 4.728 -0.919 -1.074 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.395 -0.965 -2.418 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.593 -1.877 -0.572 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.914 -1.942 -3.244 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.120 -2.856 -1.396 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.777 -2.883 -2.730 1.00 0.44 C HETATM 415 C 4PH A 27 6.103 1.610 -0.891 1.00 0.18 C HETATM 416 C33 4PH A 27 6.316 -3.854 -3.564 1.00 0.52 C HETATM 417 O 4PH A 27 7.268 1.221 -0.966 1.00 0.20 O HETATM 418 N 4PH A 27 4.554 2.342 0.874 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.511 -4.444 -4.003 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.889 -3.375 -4.358 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.641 -1.968 -4.299 1.00 0.40 H new HETATM 0 HE1 4PH A 27 6.803 -3.602 -0.991 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.714 -0.220 -2.829 1.00 0.33 H new HETATM 0 HD1 4PH A 27 5.862 -1.860 0.484 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.714 -0.303 0.690 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.374 0.681 -0.720 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.848 0.726 1.037 1.00 0.24 H new HETATM 0 H33 4PH A 27 6.971 -4.506 -2.987 1.00 0.52 H new HETATM 0 H 4PH A 27 3.536 2.375 0.930 1.00 0.25 H new ATOM 430 N GLN A 28 5.554 2.421 -1.787 1.00 0.18 N ATOM 431 CA GLN A 28 6.283 2.867 -2.968 1.00 0.23 C ATOM 432 C GLN A 28 7.469 3.743 -2.583 1.00 0.23 C ATOM 433 O GLN A 28 8.511 3.712 -3.239 1.00 0.31 O ATOM 434 CB GLN A 28 5.359 3.633 -3.915 1.00 0.32 C ATOM 435 CG GLN A 28 4.310 2.759 -4.588 1.00 0.39 C ATOM 436 CD GLN A 28 4.918 1.678 -5.459 1.00 1.11 C ATOM 437 OE1 GLN A 28 6.012 1.840 -6.001 1.00 1.85 O ATOM 438 NE2 GLN A 28 4.207 0.572 -5.612 1.00 1.75 N ATOM 0 H GLN A 28 4.603 2.784 -1.718 1.00 0.18 H new ATOM 0 HA GLN A 28 6.659 1.980 -3.479 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.857 4.424 -3.357 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.962 4.118 -4.683 1.00 0.32 H new ATOM 0 HG2 GLN A 28 3.685 2.296 -3.824 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.658 3.385 -5.196 1.00 0.39 H new ATOM 0 HE21 GLN A 28 3.305 0.477 -5.146 1.00 1.75 H new ATOM 0 HE22 GLN A 28 4.561 -0.185 -6.196 1.00 1.75 H new ATOM 447 N LYS A 29 7.304 4.515 -1.516 1.00 0.23 N ATOM 448 CA LYS A 29 8.352 5.406 -1.042 1.00 0.30 C ATOM 449 C LYS A 29 9.584 4.618 -0.606 1.00 0.25 C ATOM 450 O LYS A 29 10.702 4.907 -1.037 1.00 0.31 O ATOM 451 CB LYS A 29 7.833 6.261 0.119 1.00 0.43 C ATOM 452 CG LYS A 29 8.872 7.209 0.697 1.00 0.56 C ATOM 453 CD LYS A 29 8.303 8.058 1.827 1.00 1.39 C ATOM 454 CE LYS A 29 7.610 9.316 1.315 1.00 1.98 C ATOM 455 NZ LYS A 29 6.414 9.018 0.483 1.00 2.62 N ATOM 0 H LYS A 29 6.449 4.541 -0.961 1.00 0.23 H new ATOM 0 HA LYS A 29 8.641 6.060 -1.865 1.00 0.30 H new ATOM 0 HB2 LYS A 29 6.977 6.841 -0.224 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.475 5.603 0.911 1.00 0.43 H new ATOM 0 HG2 LYS A 29 9.721 6.634 1.067 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.248 7.860 -0.092 1.00 0.56 H new ATOM 0 HD2 LYS A 29 7.593 7.464 2.403 1.00 1.39 H new ATOM 0 HD3 LYS A 29 9.107 8.340 2.507 1.00 1.39 H new ATOM 0 HE2 LYS A 29 7.312 9.932 2.164 1.00 1.98 H new ATOM 0 HE3 LYS A 29 8.318 9.902 0.729 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 5.776 9.839 0.486 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 6.712 8.815 -0.493 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 5.917 8.192 0.873 1.00 2.62 H new ATOM 469 N ASP A 30 9.376 3.610 0.232 1.00 0.23 N ATOM 470 CA ASP A 30 10.491 2.817 0.743 1.00 0.30 C ATOM 471 C ASP A 30 11.030 1.898 -0.353 1.00 0.30 C ATOM 472 O ASP A 30 12.219 1.574 -0.381 1.00 0.38 O ATOM 473 CB ASP A 30 10.074 2.002 1.975 1.00 0.41 C ATOM 474 CG ASP A 30 11.262 1.378 2.681 1.00 0.55 C ATOM 475 OD1 ASP A 30 12.057 2.114 3.297 1.00 0.73 O ATOM 476 OD2 ASP A 30 11.405 0.139 2.629 1.00 0.67 O ATOM 0 H ASP A 30 8.457 3.323 0.570 1.00 0.23 H new ATOM 0 HA ASP A 30 11.283 3.501 1.050 1.00 0.30 H new ATOM 0 HB2 ASP A 30 9.539 2.648 2.671 1.00 0.41 H new ATOM 0 HB3 ASP A 30 9.381 1.217 1.671 1.00 0.41 H new ATOM 481 N LEU A 31 10.148 1.503 -1.269 1.00 0.26 N ATOM 482 CA LEU A 31 10.531 0.701 -2.425 1.00 0.35 C ATOM 483 C LEU A 31 11.512 1.462 -3.313 1.00 0.38 C ATOM 484 O LEU A 31 12.468 0.889 -3.835 1.00 0.47 O ATOM 485 CB LEU A 31 9.290 0.323 -3.237 1.00 0.38 C ATOM 486 CG LEU A 31 9.534 -0.645 -4.392 1.00 0.55 C ATOM 487 CD1 LEU A 31 9.968 -1.999 -3.861 1.00 0.71 C ATOM 488 CD2 LEU A 31 8.283 -0.778 -5.241 1.00 1.09 C ATOM 0 H LEU A 31 9.154 1.729 -1.230 1.00 0.26 H new ATOM 0 HA LEU A 31 11.018 -0.205 -2.064 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.556 -0.119 -2.563 1.00 0.38 H new ATOM 0 HB3 LEU A 31 8.846 1.235 -3.637 1.00 0.38 H new ATOM 0 HG LEU A 31 10.333 -0.249 -5.018 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.139 -2.679 -4.695 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.889 -1.887 -3.290 1.00 0.71 H new ATOM 0 HD13 LEU A 31 9.188 -2.404 -3.216 1.00 0.71 H new ATOM 0 HD21 LEU A 31 8.472 -1.471 -6.061 1.00 1.09 H new ATOM 0 HD22 LEU A 31 7.465 -1.156 -4.627 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.012 0.197 -5.646 1.00 1.09 H new ATOM 500 N ALA A 32 11.268 2.758 -3.469 1.00 0.38 N ATOM 501 CA ALA A 32 12.114 3.612 -4.292 1.00 0.47 C ATOM 502 C ALA A 32 13.516 3.737 -3.705 1.00 0.48 C ATOM 503 O ALA A 32 14.492 3.921 -4.431 1.00 0.59 O ATOM 504 CB ALA A 32 11.479 4.983 -4.437 1.00 0.54 C ATOM 0 H ALA A 32 10.484 3.243 -3.032 1.00 0.38 H new ATOM 0 HA ALA A 32 12.206 3.152 -5.276 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.117 5.616 -5.054 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.502 4.883 -4.909 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.362 5.436 -3.452 1.00 0.54 H new ATOM 510 N ASP A 33 13.606 3.648 -2.387 1.00 0.44 N ATOM 511 CA ASP A 33 14.892 3.718 -1.699 1.00 0.54 C ATOM 512 C ASP A 33 15.572 2.350 -1.670 1.00 0.58 C ATOM 513 O ASP A 33 16.788 2.247 -1.512 1.00 0.72 O ATOM 514 CB ASP A 33 14.702 4.254 -0.275 1.00 0.61 C ATOM 515 CG ASP A 33 15.989 4.270 0.530 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.940 4.980 0.141 1.00 0.92 O ATOM 517 OD2 ASP A 33 16.048 3.587 1.574 1.00 0.82 O ATOM 0 H ASP A 33 12.804 3.527 -1.769 1.00 0.44 H new ATOM 0 HA ASP A 33 15.538 4.403 -2.249 1.00 0.54 H new ATOM 0 HB2 ASP A 33 14.298 5.265 -0.324 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.964 3.641 0.242 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.295 -0.057 -1.846 1.00 0.64 C HETATM 523 CB 4PH A 34 14.157 -1.050 -1.583 1.00 0.63 C HETATM 524 CG 4PH A 34 14.612 -2.463 -1.337 1.00 0.76 C HETATM 525 CD2 4PH A 34 14.296 -3.479 -2.228 1.00 1.65 C HETATM 526 CD1 4PH A 34 15.343 -2.777 -0.204 1.00 1.21 C HETATM 527 CE2 4PH A 34 14.704 -4.777 -1.992 1.00 1.77 C HETATM 528 CE1 4PH A 34 15.753 -4.074 0.039 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.431 -5.071 -0.858 1.00 1.04 C HETATM 530 C 4PH A 34 15.966 -0.359 -3.182 1.00 0.74 C HETATM 531 C33 4PH A 34 15.838 -6.378 -0.615 1.00 1.19 C HETATM 532 O 4PH A 34 15.430 -0.041 -4.246 1.00 1.40 O HETATM 533 N 4PH A 34 14.779 1.302 -1.841 1.00 0.53 N HETATM 0 H33B 4PH A 34 14.963 -7.024 -0.542 1.00 1.19 H new HETATM 0 H33A 4PH A 34 16.474 -6.719 -1.432 1.00 1.19 H new HETATM 0 HE2 4PH A 34 14.452 -5.567 -2.700 1.00 1.77 H new HETATM 0 HE1 4PH A 34 16.328 -4.308 0.935 1.00 1.26 H new HETATM 0 HD2 4PH A 34 13.719 -3.250 -3.124 1.00 1.65 H new HETATM 0 HD1 4PH A 34 15.599 -1.990 0.506 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.586 -0.709 -0.720 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.479 -1.042 -2.437 1.00 0.63 H new HETATM 0 HA 4PH A 34 16.037 -0.158 -1.054 1.00 0.64 H new HETATM 0 H33 4PH A 34 16.397 -6.417 0.320 1.00 1.19 H new HETATM 0 H 4PH A 34 13.786 1.470 -1.677 1.00 0.53 H new HETATM 545 N NH2 A 35 17.144 -0.958 -3.127 1.00 1.30 N TER 548 NH2 A 35