USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 374 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 1 MET CE :methyl -148:sc= -0.32 (180deg=-1.55!) USER MOD Single : A 1 MET N :NH3+ -163:sc= -0.0477 (180deg=-0.365) USER MOD Single : A 3 ASN : amide:sc= -1.24 K(o=-1.2,f=-0.69) USER MOD Single : A 4 LYS NZ :NH3+ -164:sc= -0.108 (180deg=-0.526) USER MOD Single : A 5 GLN : amide:sc= -0.674 X(o=-0.67,f=-0.54) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 102:sc= -0.193 USER MOD Single : A 18 TYR OH : rot 30:sc= -0.201 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -3.81 K(o=-3.8,f=-6.9!) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.941 -12.165 -19.316 1.00 0.00 N ATOM 2 CA MET A 1 -0.742 -13.593 -19.009 1.00 0.00 C ATOM 3 C MET A 1 -0.550 -13.776 -17.511 1.00 0.00 C ATOM 4 O MET A 1 -0.865 -14.825 -16.953 1.00 0.00 O ATOM 5 CB MET A 1 0.420 -14.155 -19.816 1.00 0.00 C ATOM 6 CG MET A 1 0.186 -15.602 -20.168 1.00 0.00 C ATOM 7 SD MET A 1 1.539 -16.121 -21.282 1.00 0.00 S ATOM 8 CE MET A 1 1.177 -15.089 -22.711 1.00 0.00 C ATOM 0 H1 MET A 1 -1.351 -12.068 -20.267 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.586 -11.746 -18.616 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.026 -11.672 -19.282 1.00 0.00 H new ATOM 0 HA MET A 1 -1.629 -14.156 -19.299 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.549 -13.572 -20.728 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.343 -14.061 -19.244 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.172 -16.218 -19.269 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.781 -15.727 -20.655 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.471 -15.612 -23.621 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.109 -14.876 -22.744 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.732 -14.154 -22.634 1.00 0.00 H new ATOM 20 N VAL A 2 0.014 -12.752 -16.876 1.00 0.00 N ATOM 21 CA VAL A 2 0.124 -12.716 -15.425 1.00 0.00 C ATOM 22 C VAL A 2 -0.028 -11.285 -14.916 1.00 0.00 C ATOM 23 O VAL A 2 0.933 -10.517 -14.904 1.00 0.00 O ATOM 24 CB VAL A 2 1.434 -13.391 -14.967 1.00 0.00 C ATOM 25 CG1 VAL A 2 1.351 -14.905 -15.072 1.00 0.00 C ATOM 26 CG2 VAL A 2 2.654 -12.861 -15.710 1.00 0.00 C ATOM 0 H VAL A 2 0.402 -11.935 -17.347 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.690 -13.290 -14.982 1.00 0.00 H new ATOM 0 HB VAL A 2 1.561 -13.131 -13.916 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.292 -15.345 -14.741 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.539 -15.269 -14.443 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.163 -15.188 -16.108 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.549 -13.369 -15.350 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.538 -13.045 -16.778 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.750 -11.789 -15.535 1.00 0.00 H new ATOM 36 N ASN A 3 -1.169 -11.033 -14.280 1.00 0.00 N ATOM 37 CA ASN A 3 -1.463 -9.719 -13.726 1.00 0.00 C ATOM 38 C ASN A 3 -2.489 -9.834 -12.601 1.00 0.00 C ATOM 39 O ASN A 3 -3.487 -9.116 -12.585 1.00 0.00 O ATOM 40 CB ASN A 3 -1.840 -8.718 -14.815 1.00 0.00 C ATOM 41 CG ASN A 3 -3.237 -8.931 -15.369 1.00 0.00 C ATOM 42 OD1 ASN A 3 -3.452 -9.791 -16.235 1.00 0.00 O ATOM 43 ND2 ASN A 3 -4.190 -8.130 -14.892 1.00 0.00 N ATOM 0 H ASN A 3 -1.905 -11.724 -14.136 1.00 0.00 H new ATOM 0 HA ASN A 3 -0.558 -9.312 -13.275 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.767 -7.708 -14.412 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.119 -8.789 -15.629 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.145 -8.210 -15.240 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.964 -7.437 -14.179 1.00 0.00 H new ATOM 50 N LYS A 4 -2.134 -10.615 -11.586 1.00 0.00 N ATOM 51 CA LYS A 4 -2.884 -10.648 -10.338 1.00 0.00 C ATOM 52 C LYS A 4 -2.882 -9.270 -9.681 1.00 0.00 C ATOM 53 O LYS A 4 -2.009 -8.446 -9.951 1.00 0.00 O ATOM 54 CB LYS A 4 -2.309 -11.668 -9.354 1.00 0.00 C ATOM 55 CG LYS A 4 -3.189 -12.903 -9.157 1.00 0.00 C ATOM 56 CD LYS A 4 -3.273 -13.349 -7.710 1.00 0.00 C ATOM 57 CE LYS A 4 -2.028 -13.909 -7.159 1.00 0.00 C ATOM 58 NZ LYS A 4 -1.392 -14.856 -8.110 1.00 0.00 N ATOM 0 H LYS A 4 -1.326 -11.237 -11.605 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.904 -10.943 -10.586 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.328 -11.986 -9.707 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.159 -11.183 -8.389 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.193 -12.689 -9.524 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.797 -13.721 -9.761 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.572 -12.497 -7.100 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.061 -14.097 -7.621 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.334 -13.100 -6.930 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.242 -14.422 -6.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.686 -15.431 -7.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.118 -15.479 -8.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.926 -14.323 -8.872 1.00 0.00 H new ATOM 72 N GLN A 5 -3.955 -8.984 -8.952 1.00 0.00 N ATOM 73 CA GLN A 5 -4.237 -7.631 -8.490 1.00 0.00 C ATOM 74 C GLN A 5 -3.794 -7.462 -7.040 1.00 0.00 C ATOM 75 O GLN A 5 -4.315 -6.612 -6.319 1.00 0.00 O ATOM 76 CB GLN A 5 -5.707 -7.242 -8.665 1.00 0.00 C ATOM 77 CG GLN A 5 -5.979 -6.427 -9.913 1.00 0.00 C ATOM 78 CD GLN A 5 -5.104 -5.202 -10.024 1.00 0.00 C ATOM 79 OE1 GLN A 5 -4.454 -4.956 -11.036 1.00 0.00 O ATOM 80 NE2 GLN A 5 -5.027 -4.461 -8.920 1.00 0.00 N ATOM 0 H GLN A 5 -4.648 -9.676 -8.667 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.661 -6.950 -9.117 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.312 -8.148 -8.695 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.029 -6.673 -7.793 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.826 -7.056 -10.790 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.025 -6.120 -9.918 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.587 -4.704 -8.103 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.408 -3.650 -8.892 1.00 0.00 H new ATOM 89 N LYS A 6 -2.721 -8.161 -6.687 1.00 0.00 N ATOM 90 CA LYS A 6 -2.005 -7.903 -5.443 1.00 0.00 C ATOM 91 C LYS A 6 -0.681 -8.662 -5.427 1.00 0.00 C ATOM 92 O LYS A 6 -0.635 -9.833 -5.048 1.00 0.00 O ATOM 93 CB LYS A 6 -2.828 -8.306 -4.219 1.00 0.00 C ATOM 94 CG LYS A 6 -3.530 -9.657 -4.360 1.00 0.00 C ATOM 95 CD LYS A 6 -3.250 -10.597 -3.202 1.00 0.00 C ATOM 96 CE LYS A 6 -4.166 -10.460 -2.058 1.00 0.00 C ATOM 97 NZ LYS A 6 -3.697 -11.248 -0.889 1.00 0.00 N ATOM 0 H LYS A 6 -2.326 -8.915 -7.249 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.820 -6.830 -5.395 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.174 -8.337 -3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.577 -7.537 -4.028 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.605 -9.495 -4.437 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.212 -10.130 -5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.298 -11.623 -3.566 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.231 -10.429 -2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.249 -9.409 -1.780 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.163 -10.793 -2.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.365 -11.130 -0.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.642 -12.254 -1.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.756 -10.913 -0.599 1.00 0.00 H new ATOM 111 N VAL A 7 0.298 -8.090 -6.126 1.00 0.00 N ATOM 112 CA VAL A 7 1.595 -8.724 -6.297 1.00 0.00 C ATOM 113 C VAL A 7 2.699 -7.665 -6.364 1.00 0.00 C ATOM 114 O VAL A 7 2.408 -6.473 -6.473 1.00 0.00 O ATOM 115 CB VAL A 7 1.586 -9.662 -7.522 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.566 -10.786 -7.390 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.380 -8.891 -8.816 1.00 0.00 C ATOM 0 H VAL A 7 0.212 -7.183 -6.584 1.00 0.00 H new ATOM 0 HA VAL A 7 1.808 -9.350 -5.430 1.00 0.00 H new ATOM 0 HB VAL A 7 2.571 -10.127 -7.558 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.602 -11.416 -8.279 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.798 -11.386 -6.510 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.432 -10.361 -7.286 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.379 -9.585 -9.657 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.426 -8.366 -8.778 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.187 -8.169 -8.942 1.00 0.00 H new ATOM 127 N CYS A 8 3.909 -8.143 -6.642 1.00 0.00 N ATOM 128 CA CYS A 8 5.024 -7.283 -6.993 1.00 0.00 C ATOM 129 C CYS A 8 5.251 -7.330 -8.524 1.00 0.00 C ATOM 130 O CYS A 8 5.976 -8.208 -9.028 1.00 0.00 O ATOM 131 CB CYS A 8 6.295 -7.680 -6.250 1.00 0.00 C ATOM 132 SG CYS A 8 7.631 -6.460 -6.338 1.00 0.00 S ATOM 0 H CYS A 8 4.139 -9.137 -6.629 1.00 0.00 H new ATOM 0 HA CYS A 8 4.780 -6.264 -6.693 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.049 -7.855 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.657 -8.625 -6.654 1.00 0.00 H new ATOM 137 N PRO A 9 4.955 -6.179 -9.167 1.00 0.00 N ATOM 138 CA PRO A 9 5.315 -5.938 -10.586 1.00 0.00 C ATOM 139 C PRO A 9 6.818 -5.831 -10.830 1.00 0.00 C ATOM 140 O PRO A 9 7.257 -5.637 -11.963 1.00 0.00 O ATOM 141 CB PRO A 9 4.555 -4.689 -11.022 1.00 0.00 C ATOM 142 CG PRO A 9 3.952 -4.050 -9.805 1.00 0.00 C ATOM 143 CD PRO A 9 4.069 -5.076 -8.690 1.00 0.00 C ATOM 0 HA PRO A 9 5.026 -6.798 -11.191 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.227 -3.992 -11.522 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.776 -4.950 -11.738 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.478 -3.131 -9.546 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.910 -3.782 -9.981 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.482 -4.617 -7.792 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.086 -5.465 -8.426 1.00 0.00 H new ATOM 151 N ALA A 10 7.561 -5.722 -9.731 1.00 0.00 N ATOM 152 CA ALA A 10 9.011 -5.608 -9.799 1.00 0.00 C ATOM 153 C ALA A 10 9.650 -6.981 -9.955 1.00 0.00 C ATOM 154 O ALA A 10 10.107 -7.347 -11.038 1.00 0.00 O ATOM 155 CB ALA A 10 9.549 -4.877 -8.575 1.00 0.00 C ATOM 0 H ALA A 10 7.181 -5.710 -8.785 1.00 0.00 H new ATOM 0 HA ALA A 10 9.273 -5.019 -10.678 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.634 -4.802 -8.644 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.118 -3.877 -8.530 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.280 -5.429 -7.674 1.00 0.00 H new ATOM 161 N CYS A 11 9.579 -7.781 -8.890 1.00 0.00 N ATOM 162 CA CYS A 11 10.398 -8.985 -8.803 1.00 0.00 C ATOM 163 C CYS A 11 9.629 -10.221 -9.249 1.00 0.00 C ATOM 164 O CYS A 11 10.168 -11.333 -9.242 1.00 0.00 O ATOM 165 CB CYS A 11 11.050 -9.134 -7.441 1.00 0.00 C ATOM 166 SG CYS A 11 9.951 -9.398 -6.038 1.00 0.00 S ATOM 0 H CYS A 11 8.971 -7.618 -8.087 1.00 0.00 H new ATOM 0 HA CYS A 11 11.222 -8.875 -9.508 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.747 -9.970 -7.488 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.639 -8.238 -7.247 1.00 0.00 H new ATOM 171 N GLU A 12 8.320 -10.062 -9.407 1.00 0.00 N ATOM 172 CA GLU A 12 7.392 -11.185 -9.456 1.00 0.00 C ATOM 173 C GLU A 12 7.468 -11.991 -8.159 1.00 0.00 C ATOM 174 O GLU A 12 7.532 -13.221 -8.174 1.00 0.00 O ATOM 175 CB GLU A 12 7.713 -12.019 -10.685 1.00 0.00 C ATOM 176 CG GLU A 12 6.694 -11.976 -11.795 1.00 0.00 C ATOM 177 CD GLU A 12 6.899 -10.965 -12.889 1.00 0.00 C ATOM 178 OE1 GLU A 12 7.688 -11.105 -13.807 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.286 -9.900 -12.660 1.00 0.00 O ATOM 0 H GLU A 12 7.872 -9.151 -9.505 1.00 0.00 H new ATOM 0 HA GLU A 12 6.363 -10.835 -9.540 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.671 -11.688 -11.085 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.839 -13.056 -10.374 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.655 -12.964 -12.254 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.717 -11.793 -11.347 1.00 0.00 H new ATOM 186 N SER A 13 7.203 -11.302 -7.050 1.00 0.00 N ATOM 187 CA SER A 13 6.818 -11.952 -5.802 1.00 0.00 C ATOM 188 C SER A 13 5.385 -11.583 -5.434 1.00 0.00 C ATOM 189 O SER A 13 4.723 -10.836 -6.151 1.00 0.00 O ATOM 190 CB SER A 13 7.783 -11.617 -4.674 1.00 0.00 C ATOM 191 OG SER A 13 9.058 -12.192 -4.894 1.00 0.00 O ATOM 0 H SER A 13 7.249 -10.285 -6.993 1.00 0.00 H new ATOM 0 HA SER A 13 6.868 -13.030 -5.953 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.881 -10.535 -4.587 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.378 -11.978 -3.728 1.00 0.00 H new ATOM 0 HG SER A 13 9.673 -11.506 -5.230 1.00 0.00 H new ATOM 197 N ALA A 14 4.885 -12.222 -4.381 1.00 0.00 N ATOM 198 CA ALA A 14 3.470 -12.147 -4.034 1.00 0.00 C ATOM 199 C ALA A 14 3.267 -11.648 -2.605 1.00 0.00 C ATOM 200 O ALA A 14 2.128 -11.488 -2.158 1.00 0.00 O ATOM 201 CB ALA A 14 2.820 -13.514 -4.219 1.00 0.00 C ATOM 0 H ALA A 14 5.441 -12.800 -3.751 1.00 0.00 H new ATOM 0 HA ALA A 14 2.995 -11.428 -4.701 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.763 -13.453 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.920 -13.827 -5.258 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.311 -14.241 -3.572 1.00 0.00 H new ATOM 207 N GLU A 15 4.347 -11.709 -1.832 1.00 0.00 N ATOM 208 CA GLU A 15 4.311 -11.298 -0.435 1.00 0.00 C ATOM 209 C GLU A 15 4.606 -9.800 -0.321 1.00 0.00 C ATOM 210 O GLU A 15 5.730 -9.367 -0.573 1.00 0.00 O ATOM 211 CB GLU A 15 5.335 -12.127 0.328 1.00 0.00 C ATOM 212 CG GLU A 15 5.173 -13.621 0.230 1.00 0.00 C ATOM 213 CD GLU A 15 3.846 -14.206 0.629 1.00 0.00 C ATOM 214 OE1 GLU A 15 2.974 -14.025 -0.246 1.00 0.00 O ATOM 215 OE2 GLU A 15 3.605 -14.646 1.740 1.00 0.00 O ATOM 0 H GLU A 15 5.258 -12.039 -2.151 1.00 0.00 H new ATOM 0 HA GLU A 15 3.322 -11.467 -0.009 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.329 -11.864 -0.033 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.293 -11.844 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.373 -13.913 -0.801 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.943 -14.083 0.847 1.00 0.00 H new ATOM 222 N LEU A 16 3.698 -9.106 0.363 1.00 0.00 N ATOM 223 CA LEU A 16 3.875 -7.696 0.665 1.00 0.00 C ATOM 224 C LEU A 16 3.503 -7.411 2.118 1.00 0.00 C ATOM 225 O LEU A 16 2.949 -8.268 2.803 1.00 0.00 O ATOM 226 CB LEU A 16 3.057 -6.886 -0.354 1.00 0.00 C ATOM 227 CG LEU A 16 3.179 -7.295 -1.812 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.145 -6.580 -2.670 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.586 -6.959 -2.296 1.00 0.00 C ATOM 0 H LEU A 16 2.829 -9.505 0.718 1.00 0.00 H new ATOM 0 HA LEU A 16 4.919 -7.397 0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.006 -6.947 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.350 -5.839 -0.269 1.00 0.00 H new ATOM 0 HG LEU A 16 2.997 -8.366 -1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.256 -6.892 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.144 -6.833 -2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.294 -5.503 -2.597 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.689 -7.247 -3.342 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.759 -5.887 -2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.316 -7.502 -1.696 1.00 0.00 H new ATOM 241 N ILE A 17 3.975 -6.272 2.613 1.00 0.00 N ATOM 242 CA ILE A 17 3.933 -5.972 4.038 1.00 0.00 C ATOM 243 C ILE A 17 3.466 -4.538 4.265 1.00 0.00 C ATOM 244 O ILE A 17 3.743 -3.649 3.462 1.00 0.00 O ATOM 245 CB ILE A 17 5.342 -6.239 4.691 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.442 -5.606 3.800 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.601 -7.737 4.960 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.890 -5.933 4.240 1.00 0.00 C ATOM 0 H ILE A 17 4.394 -5.537 2.043 1.00 0.00 H new ATOM 0 HA ILE A 17 3.213 -6.631 4.522 1.00 0.00 H new ATOM 0 HB ILE A 17 5.363 -5.766 5.673 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.302 -5.946 2.774 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.312 -4.524 3.797 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.586 -7.861 5.410 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.841 -8.121 5.640 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.560 -8.288 4.020 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.594 -5.450 3.562 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.054 -5.567 5.254 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.043 -7.012 4.214 1.00 0.00 H new ATOM 260 N TYR A 18 2.641 -4.365 5.292 1.00 0.00 N ATOM 261 CA TYR A 18 1.935 -3.109 5.511 1.00 0.00 C ATOM 262 C TYR A 18 2.585 -2.329 6.652 1.00 0.00 C ATOM 263 O TYR A 18 3.080 -2.918 7.612 1.00 0.00 O ATOM 264 CB TYR A 18 0.439 -3.356 5.797 1.00 0.00 C ATOM 265 CG TYR A 18 -0.416 -2.110 5.754 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.222 -1.088 6.684 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.460 -1.974 4.837 1.00 0.00 C ATOM 268 CE1 TYR A 18 -1.037 0.038 6.706 1.00 0.00 C ATOM 269 CE2 TYR A 18 -2.288 -0.852 4.845 1.00 0.00 C ATOM 270 CZ TYR A 18 -2.080 0.145 5.795 1.00 0.00 C ATOM 271 OH TYR A 18 -2.898 1.238 5.883 1.00 0.00 O ATOM 0 H TYR A 18 2.444 -5.083 5.989 1.00 0.00 H new ATOM 0 HA TYR A 18 2.004 -2.514 4.600 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.055 -4.071 5.070 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.340 -3.817 6.780 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.579 -1.174 7.403 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.629 -2.752 4.108 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.861 0.824 7.426 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.084 -0.757 4.121 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.391 1.998 6.237 1.00 0.00 H new ATOM 281 N ASP A 19 2.752 -1.030 6.429 1.00 0.00 N ATOM 282 CA ASP A 19 3.572 -0.193 7.289 1.00 0.00 C ATOM 283 C ASP A 19 2.728 0.972 7.842 1.00 0.00 C ATOM 284 O ASP A 19 2.567 2.019 7.198 1.00 0.00 O ATOM 285 CB ASP A 19 4.855 0.254 6.604 1.00 0.00 C ATOM 286 CG ASP A 19 6.111 -0.303 7.248 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.071 -1.344 7.920 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.165 0.342 7.057 1.00 0.00 O ATOM 0 H ASP A 19 2.323 -0.532 5.649 1.00 0.00 H new ATOM 0 HA ASP A 19 3.907 -0.784 8.141 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.825 -0.053 5.559 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.903 1.343 6.615 1.00 0.00 H new ATOM 293 N PRO A 20 2.139 0.741 9.033 1.00 0.00 N ATOM 294 CA PRO A 20 1.170 1.688 9.639 1.00 0.00 C ATOM 295 C PRO A 20 1.748 3.079 9.887 1.00 0.00 C ATOM 296 O PRO A 20 1.027 4.000 10.267 1.00 0.00 O ATOM 297 CB PRO A 20 0.654 1.025 10.911 1.00 0.00 C ATOM 298 CG PRO A 20 1.132 -0.397 10.936 1.00 0.00 C ATOM 299 CD PRO A 20 2.228 -0.481 9.883 1.00 0.00 C ATOM 0 HA PRO A 20 0.352 1.879 8.944 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.013 1.561 11.790 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.435 1.059 10.940 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.514 -0.664 11.921 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.319 -1.087 10.711 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.208 -0.547 10.356 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.106 -1.378 9.276 1.00 0.00 H new ATOM 307 N GLU A 21 3.078 3.131 9.932 1.00 0.00 N ATOM 308 CA GLU A 21 3.784 4.384 10.167 1.00 0.00 C ATOM 309 C GLU A 21 3.661 5.293 8.944 1.00 0.00 C ATOM 310 O GLU A 21 3.610 6.515 9.075 1.00 0.00 O ATOM 311 CB GLU A 21 5.240 4.051 10.472 1.00 0.00 C ATOM 312 CG GLU A 21 5.488 3.320 11.765 1.00 0.00 C ATOM 313 CD GLU A 21 5.603 4.141 13.019 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.684 4.982 13.113 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.564 4.107 13.768 1.00 0.00 O ATOM 0 H GLU A 21 3.685 2.321 9.809 1.00 0.00 H new ATOM 0 HA GLU A 21 3.351 4.921 11.011 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.634 3.448 9.654 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.810 4.980 10.486 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.679 2.603 11.906 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.407 2.745 11.655 1.00 0.00 H new ATOM 322 N ARG A 22 3.904 4.697 7.779 1.00 0.00 N ATOM 323 CA ARG A 22 3.867 5.430 6.523 1.00 0.00 C ATOM 324 C ARG A 22 2.472 5.359 5.906 1.00 0.00 C ATOM 325 O ARG A 22 2.154 6.107 4.983 1.00 0.00 O ATOM 326 CB ARG A 22 4.901 4.896 5.522 1.00 0.00 C ATOM 327 CG ARG A 22 6.199 5.689 5.468 1.00 0.00 C ATOM 328 CD ARG A 22 7.243 5.097 6.352 1.00 0.00 C ATOM 329 NE ARG A 22 8.176 6.100 6.846 1.00 0.00 N ATOM 330 CZ ARG A 22 9.182 5.817 7.676 1.00 0.00 C ATOM 331 NH1 ARG A 22 9.522 4.562 7.955 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.899 6.815 8.196 1.00 0.00 N ATOM 0 H ARG A 22 4.129 3.707 7.682 1.00 0.00 H new ATOM 0 HA ARG A 22 4.115 6.468 6.746 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.133 3.862 5.776 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.454 4.887 4.528 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.565 5.719 4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.009 6.719 5.769 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.764 4.601 7.196 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.791 4.332 5.802 1.00 0.00 H new ATOM 0 HE ARG A 22 8.055 7.066 6.543 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.010 3.789 7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.295 4.373 8.593 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.676 7.781 7.958 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.670 6.612 8.832 1.00 0.00 H new ATOM 346 N GLY A 23 1.720 4.344 6.316 1.00 0.00 N ATOM 347 CA GLY A 23 0.484 3.975 5.637 1.00 0.00 C ATOM 348 C GLY A 23 0.791 3.349 4.280 1.00 0.00 C ATOM 349 O GLY A 23 0.204 3.725 3.266 1.00 0.00 O ATOM 0 H GLY A 23 1.947 3.759 7.120 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.080 3.272 6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.143 4.857 5.505 1.00 0.00 H new ATOM 353 N GLU A 24 1.810 2.498 4.263 1.00 0.00 N ATOM 354 CA GLU A 24 2.409 2.039 3.013 1.00 0.00 C ATOM 355 C GLU A 24 2.478 0.512 2.997 1.00 0.00 C ATOM 356 O GLU A 24 2.948 -0.099 3.955 1.00 0.00 O ATOM 357 CB GLU A 24 3.793 2.666 2.903 1.00 0.00 C ATOM 358 CG GLU A 24 4.649 2.176 1.765 1.00 0.00 C ATOM 359 CD GLU A 24 5.822 3.025 1.359 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.719 4.109 0.814 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.902 2.567 1.791 1.00 0.00 O ATOM 0 H GLU A 24 2.241 2.110 5.102 1.00 0.00 H new ATOM 0 HA GLU A 24 1.807 2.341 2.156 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.675 3.745 2.805 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.327 2.487 3.836 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.025 1.188 2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.008 2.050 0.893 1.00 0.00 H new ATOM 368 N ILE A 25 2.217 -0.053 1.823 1.00 0.00 N ATOM 369 CA ILE A 25 2.431 -1.474 1.588 1.00 0.00 C ATOM 370 C ILE A 25 3.640 -1.679 0.677 1.00 0.00 C ATOM 371 O ILE A 25 3.891 -0.871 -0.216 1.00 0.00 O ATOM 372 CB ILE A 25 1.136 -2.139 0.990 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.114 -1.595 1.730 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.195 -3.682 1.009 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.733 -0.328 1.088 1.00 0.00 C ATOM 0 H ILE A 25 1.855 0.456 1.016 1.00 0.00 H new ATOM 0 HA ILE A 25 2.639 -1.963 2.539 1.00 0.00 H new ATOM 0 HB ILE A 25 1.069 -1.865 -0.063 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.871 -2.378 1.764 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.158 -1.370 2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.276 -4.087 0.585 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.047 -4.021 0.419 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.304 -4.029 2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.602 -0.014 1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.006 0.473 1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.039 -0.551 0.066 1.00 0.00 H new ATOM 387 N VAL A 26 4.456 -2.669 1.026 1.00 0.00 N ATOM 388 CA VAL A 26 5.764 -2.835 0.404 1.00 0.00 C ATOM 389 C VAL A 26 5.979 -4.303 0.026 1.00 0.00 C ATOM 390 O VAL A 26 5.324 -5.187 0.579 1.00 0.00 O ATOM 391 CB VAL A 26 6.879 -2.274 1.306 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.197 -2.087 0.562 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.463 -0.984 1.995 1.00 0.00 C ATOM 0 H VAL A 26 4.234 -3.367 1.736 1.00 0.00 H new ATOM 0 HA VAL A 26 5.803 -2.256 -0.519 1.00 0.00 H new ATOM 0 HB VAL A 26 7.045 -3.027 2.076 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.947 -1.689 1.245 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.534 -3.047 0.172 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.053 -1.390 -0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.281 -0.625 2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.224 -0.231 1.244 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.586 -1.169 2.615 1.00 0.00 H new ATOM 403 N CYS A 27 7.125 -4.543 -0.609 1.00 0.00 N ATOM 404 CA CYS A 27 7.555 -5.896 -0.933 1.00 0.00 C ATOM 405 C CYS A 27 8.447 -6.442 0.190 1.00 0.00 C ATOM 406 O CYS A 27 9.600 -6.006 0.311 1.00 0.00 O ATOM 407 CB CYS A 27 8.264 -5.940 -2.281 1.00 0.00 C ATOM 408 SG CYS A 27 8.536 -7.601 -2.948 1.00 0.00 S ATOM 0 H CYS A 27 7.772 -3.814 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 27 6.675 -6.534 -1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.680 -5.367 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.228 -5.441 -2.184 1.00 0.00 H new ATOM 413 N ALA A 28 8.104 -7.660 0.610 1.00 0.00 N ATOM 414 CA ALA A 28 8.943 -8.429 1.519 1.00 0.00 C ATOM 415 C ALA A 28 9.910 -9.307 0.734 1.00 0.00 C ATOM 416 O ALA A 28 10.263 -10.408 1.162 1.00 0.00 O ATOM 417 CB ALA A 28 8.072 -9.258 2.458 1.00 0.00 C ATOM 0 H ALA A 28 7.245 -8.134 0.331 1.00 0.00 H new ATOM 0 HA ALA A 28 9.536 -7.744 2.125 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.708 -9.830 3.134 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.429 -8.596 3.038 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.456 -9.942 1.874 1.00 0.00 H new ATOM 423 N LYS A 29 10.491 -8.716 -0.305 1.00 0.00 N ATOM 424 CA LYS A 29 11.407 -9.423 -1.183 1.00 0.00 C ATOM 425 C LYS A 29 12.449 -8.463 -1.752 1.00 0.00 C ATOM 426 O LYS A 29 13.631 -8.558 -1.417 1.00 0.00 O ATOM 427 CB LYS A 29 10.688 -10.121 -2.337 1.00 0.00 C ATOM 428 CG LYS A 29 11.281 -11.484 -2.702 1.00 0.00 C ATOM 429 CD LYS A 29 12.782 -11.447 -2.917 1.00 0.00 C ATOM 430 CE LYS A 29 13.203 -11.228 -4.310 1.00 0.00 C ATOM 431 NZ LYS A 29 14.422 -12.011 -4.638 1.00 0.00 N ATOM 0 H LYS A 29 10.339 -7.740 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 29 11.893 -10.187 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.638 -10.251 -2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.718 -9.476 -3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.052 -12.196 -1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.800 -11.851 -3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.204 -10.656 -2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.208 -12.388 -2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.395 -11.511 -4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.396 -10.167 -4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.692 -11.834 -5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 15.199 -11.723 -4.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.229 -13.025 -4.508 1.00 0.00 H new ATOM 445 N CYS A 30 11.949 -7.377 -2.346 1.00 0.00 N ATOM 446 CA CYS A 30 12.822 -6.390 -2.964 1.00 0.00 C ATOM 447 C CYS A 30 12.822 -5.076 -2.193 1.00 0.00 C ATOM 448 O CYS A 30 13.532 -4.136 -2.563 1.00 0.00 O ATOM 449 CB CYS A 30 12.540 -6.219 -4.445 1.00 0.00 C ATOM 450 SG CYS A 30 10.925 -5.552 -4.891 1.00 0.00 S ATOM 0 H CYS A 30 10.953 -7.164 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 30 13.840 -6.775 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.305 -5.565 -4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.652 -7.190 -4.927 1.00 0.00 H new ATOM 455 N GLY A 31 11.788 -4.913 -1.361 1.00 0.00 N ATOM 456 CA GLY A 31 11.654 -3.709 -0.553 1.00 0.00 C ATOM 457 C GLY A 31 10.741 -2.684 -1.217 1.00 0.00 C ATOM 458 O GLY A 31 10.624 -1.553 -0.731 1.00 0.00 O ATOM 0 H GLY A 31 11.041 -5.596 -1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.255 -3.971 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.638 -3.269 -0.390 1.00 0.00 H new ATOM 462 N TYR A 32 10.417 -2.961 -2.482 1.00 0.00 N ATOM 463 CA TYR A 32 9.640 -2.032 -3.291 1.00 0.00 C ATOM 464 C TYR A 32 8.258 -1.825 -2.668 1.00 0.00 C ATOM 465 O TYR A 32 7.484 -2.777 -2.552 1.00 0.00 O ATOM 466 CB TYR A 32 9.519 -2.515 -4.748 1.00 0.00 C ATOM 467 CG TYR A 32 8.661 -1.635 -5.631 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.050 -0.331 -5.951 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.552 -2.167 -6.288 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.315 0.444 -6.847 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.810 -1.409 -7.188 1.00 0.00 C ATOM 472 CZ TYR A 32 7.202 -0.109 -7.476 1.00 0.00 C ATOM 473 OH TYR A 32 6.476 0.589 -8.400 1.00 0.00 O ATOM 0 H TYR A 32 10.682 -3.820 -2.963 1.00 0.00 H new ATOM 0 HA TYR A 32 10.165 -1.077 -3.310 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.517 -2.579 -5.181 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.106 -3.524 -4.750 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.937 0.084 -5.495 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.263 -3.189 -6.094 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.606 1.464 -7.052 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.934 -1.829 -7.660 1.00 0.00 H new ATOM 0 HH TYR A 32 5.739 0.032 -8.726 1.00 0.00 H new ATOM 483 N VAL A 33 7.871 -0.556 -2.566 1.00 0.00 N ATOM 484 CA VAL A 33 6.515 -0.193 -2.193 1.00 0.00 C ATOM 485 C VAL A 33 5.518 -0.738 -3.220 1.00 0.00 C ATOM 486 O VAL A 33 5.856 -0.895 -4.394 1.00 0.00 O ATOM 487 CB VAL A 33 6.383 1.327 -1.975 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.957 1.746 -1.634 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.359 1.831 -0.924 1.00 0.00 C ATOM 0 H VAL A 33 8.485 0.240 -2.739 1.00 0.00 H new ATOM 0 HA VAL A 33 6.275 -0.656 -1.236 1.00 0.00 H new ATOM 0 HB VAL A 33 6.638 1.794 -2.926 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.920 2.826 -1.490 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.290 1.465 -2.449 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.640 1.247 -0.718 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.235 2.907 -0.799 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.163 1.330 0.024 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.379 1.618 -1.243 1.00 0.00 H new ATOM 499 N ILE A 34 4.249 -0.679 -2.835 1.00 0.00 N ATOM 500 CA ILE A 34 3.150 -1.017 -3.731 1.00 0.00 C ATOM 501 C ILE A 34 2.229 0.190 -3.894 1.00 0.00 C ATOM 502 O ILE A 34 2.337 0.941 -4.859 1.00 0.00 O ATOM 503 CB ILE A 34 2.389 -2.278 -3.170 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.346 -3.499 -3.212 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.049 -2.557 -3.875 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.621 -4.051 -4.631 1.00 0.00 C ATOM 0 H ILE A 34 3.954 -0.398 -1.900 1.00 0.00 H new ATOM 0 HA ILE A 34 3.530 -1.271 -4.720 1.00 0.00 H new ATOM 0 HB ILE A 34 2.108 -2.072 -2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.295 -3.217 -2.756 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.923 -4.297 -2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.583 -3.439 -3.435 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.388 -1.699 -3.753 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.226 -2.731 -4.936 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.299 -4.902 -4.565 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.683 -4.369 -5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.075 -3.272 -5.243 1.00 0.00 H new ATOM 518 N GLU A 35 1.400 0.406 -2.879 1.00 0.00 N ATOM 519 CA GLU A 35 0.565 1.600 -2.811 1.00 0.00 C ATOM 520 C GLU A 35 0.591 2.178 -1.396 1.00 0.00 C ATOM 521 O GLU A 35 1.209 1.609 -0.499 1.00 0.00 O ATOM 522 CB GLU A 35 -0.846 1.208 -3.234 1.00 0.00 C ATOM 523 CG GLU A 35 -1.597 0.323 -2.275 1.00 0.00 C ATOM 524 CD GLU A 35 -2.916 0.822 -1.753 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.804 1.924 -1.173 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.938 0.158 -1.746 1.00 0.00 O ATOM 0 H GLU A 35 1.288 -0.231 -2.090 1.00 0.00 H new ATOM 0 HA GLU A 35 0.939 2.376 -3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.425 2.119 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.788 0.701 -4.197 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.771 -0.634 -2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.949 0.129 -1.420 1.00 0.00 H new ATOM 533 N GLU A 36 0.053 3.384 -1.267 1.00 0.00 N ATOM 534 CA GLU A 36 0.217 4.174 -0.051 1.00 0.00 C ATOM 535 C GLU A 36 -1.062 4.955 0.243 1.00 0.00 C ATOM 536 O GLU A 36 -1.940 5.059 -0.617 1.00 0.00 O ATOM 537 CB GLU A 36 1.409 5.102 -0.254 1.00 0.00 C ATOM 538 CG GLU A 36 1.258 6.135 -1.339 1.00 0.00 C ATOM 539 CD GLU A 36 2.446 6.396 -2.223 1.00 0.00 C ATOM 540 OE1 GLU A 36 2.867 5.603 -3.047 1.00 0.00 O ATOM 541 OE2 GLU A 36 3.059 7.432 -1.886 1.00 0.00 O ATOM 0 H GLU A 36 -0.503 3.839 -1.992 1.00 0.00 H new ATOM 0 HA GLU A 36 0.404 3.531 0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.609 5.616 0.686 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.285 4.493 -0.477 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.426 5.834 -1.975 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.976 7.077 -0.869 1.00 0.00 H new ATOM 548 N ASN A 37 -1.312 5.151 1.539 1.00 0.00 N ATOM 549 CA ASN A 37 -2.447 5.951 1.979 1.00 0.00 C ATOM 550 C ASN A 37 -3.758 5.342 1.494 1.00 0.00 C ATOM 551 O ASN A 37 -4.248 5.670 0.415 1.00 0.00 O ATOM 552 CB ASN A 37 -2.270 7.427 1.634 1.00 0.00 C ATOM 553 CG ASN A 37 -2.359 7.718 0.149 1.00 0.00 C ATOM 554 OD1 ASN A 37 -1.358 7.617 -0.578 1.00 0.00 O ATOM 555 ND2 ASN A 37 -3.547 8.116 -0.306 1.00 0.00 N ATOM 0 H ASN A 37 -0.745 4.768 2.295 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.492 5.927 3.068 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.031 8.007 2.156 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.302 7.765 2.005 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.662 8.353 -1.291 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.341 8.183 0.331 1.00 0.00 H new ATOM 562 N ILE A 38 -4.365 4.535 2.358 1.00 0.00 N ATOM 563 CA ILE A 38 -5.713 4.035 2.129 1.00 0.00 C ATOM 564 C ILE A 38 -6.741 4.958 2.774 1.00 0.00 C ATOM 565 O ILE A 38 -6.854 5.022 3.996 1.00 0.00 O ATOM 566 CB ILE A 38 -5.842 2.556 2.660 1.00 0.00 C ATOM 567 CG1 ILE A 38 -4.743 1.683 1.999 1.00 0.00 C ATOM 568 CG2 ILE A 38 -7.254 1.970 2.453 1.00 0.00 C ATOM 569 CD1 ILE A 38 -3.602 1.258 2.954 1.00 0.00 C ATOM 0 H ILE A 38 -3.941 4.213 3.228 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.912 4.022 1.057 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.691 2.561 3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -5.207 0.787 1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.313 2.234 1.162 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -7.285 0.950 2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.983 2.580 2.986 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.493 1.965 1.390 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.879 0.651 2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.107 2.146 3.348 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.015 0.677 3.779 1.00 0.00 H new ATOM 581 N ILE A 39 -7.547 5.591 1.929 1.00 0.00 N ATOM 582 CA ILE A 39 -8.690 6.367 2.390 1.00 0.00 C ATOM 583 C ILE A 39 -9.549 6.804 1.209 1.00 0.00 C ATOM 584 O ILE A 39 -10.737 7.090 1.363 1.00 0.00 O ATOM 585 CB ILE A 39 -8.201 7.598 3.246 1.00 0.00 C ATOM 586 CG1 ILE A 39 -9.420 8.223 3.973 1.00 0.00 C ATOM 587 CG2 ILE A 39 -7.427 8.637 2.407 1.00 0.00 C ATOM 588 CD1 ILE A 39 -9.313 8.220 5.518 1.00 0.00 C ATOM 0 H ILE A 39 -7.428 5.581 0.916 1.00 0.00 H new ATOM 0 HA ILE A 39 -9.311 5.742 3.031 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.486 7.243 3.988 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.544 9.251 3.631 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.319 7.680 3.682 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.115 9.462 3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.548 8.167 1.966 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -8.071 9.017 1.614 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -10.207 8.675 5.945 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -9.222 7.194 5.874 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -8.435 8.789 5.823 1.00 0.00 H new ATOM 600 N ASP A 40 -8.879 7.094 0.094 1.00 0.00 N ATOM 601 CA ASP A 40 -9.571 7.364 -1.158 1.00 0.00 C ATOM 602 C ASP A 40 -10.477 8.584 -1.018 1.00 0.00 C ATOM 603 O ASP A 40 -10.441 9.281 -0.005 1.00 0.00 O ATOM 604 CB ASP A 40 -10.270 6.120 -1.699 1.00 0.00 C ATOM 605 CG ASP A 40 -11.560 5.787 -0.975 1.00 0.00 C ATOM 606 OD1 ASP A 40 -12.581 6.403 -1.351 1.00 0.00 O ATOM 607 OD2 ASP A 40 -11.566 4.996 -0.020 1.00 0.00 O ATOM 0 H ASP A 40 -7.862 7.147 0.036 1.00 0.00 H new ATOM 0 HA ASP A 40 -8.835 7.621 -1.920 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -10.484 6.265 -2.758 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.591 5.270 -1.624 1.00 0.00 H new ATOM 612 N MET A 41 -11.145 8.924 -2.115 1.00 0.00 N ATOM 613 CA MET A 41 -11.872 10.181 -2.218 1.00 0.00 C ATOM 614 C MET A 41 -10.917 11.362 -2.074 1.00 0.00 C ATOM 615 O MET A 41 -10.313 11.806 -3.049 1.00 0.00 O ATOM 616 CB MET A 41 -13.010 10.243 -1.201 1.00 0.00 C ATOM 617 CG MET A 41 -14.344 10.357 -1.893 1.00 0.00 C ATOM 618 SD MET A 41 -15.637 10.300 -0.600 1.00 0.00 S ATOM 619 CE MET A 41 -17.106 10.479 -1.622 1.00 0.00 C ATOM 0 H MET A 41 -11.197 8.341 -2.950 1.00 0.00 H new ATOM 0 HA MET A 41 -12.325 10.239 -3.208 1.00 0.00 H new ATOM 0 HB2 MET A 41 -12.995 9.349 -0.577 1.00 0.00 H new ATOM 0 HB3 MET A 41 -12.865 11.097 -0.539 1.00 0.00 H new ATOM 0 HG2 MET A 41 -14.406 11.288 -2.457 1.00 0.00 H new ATOM 0 HG3 MET A 41 -14.478 9.543 -2.606 1.00 0.00 H new ATOM 0 HE1 MET A 41 -17.993 10.465 -0.989 1.00 0.00 H new ATOM 0 HE2 MET A 41 -17.060 11.425 -2.162 1.00 0.00 H new ATOM 0 HE3 MET A 41 -17.156 9.656 -2.335 1.00 0.00 H new ATOM 629 N GLY A 42 -10.664 11.738 -0.824 1.00 0.00 N ATOM 630 CA GLY A 42 -9.698 12.775 -0.510 1.00 0.00 C ATOM 631 C GLY A 42 -9.055 12.493 0.862 1.00 0.00 C ATOM 632 O GLY A 42 -9.606 11.764 1.699 1.00 0.00 O ATOM 0 H GLY A 42 -11.122 11.333 -0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.929 12.813 -1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.187 13.749 -0.499 1.00 0.00 H new ATOM 636 N PRO A 43 -7.813 12.994 1.026 1.00 0.00 N ATOM 637 CA PRO A 43 -7.069 12.870 2.304 1.00 0.00 C ATOM 638 C PRO A 43 -7.821 13.434 3.507 1.00 0.00 C ATOM 639 O PRO A 43 -9.006 13.751 3.413 1.00 0.00 O ATOM 640 CB PRO A 43 -5.717 13.541 2.083 1.00 0.00 C ATOM 641 CG PRO A 43 -5.782 14.323 0.804 1.00 0.00 C ATOM 642 CD PRO A 43 -7.017 13.818 0.071 1.00 0.00 C ATOM 0 HA PRO A 43 -6.942 11.818 2.561 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.479 14.199 2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.926 12.793 2.031 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.855 15.392 1.003 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.883 14.171 0.207 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.611 14.655 -0.297 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.729 13.225 -0.797 1.00 0.00 H new ATOM 650 N GLU A 44 -7.051 13.791 4.532 1.00 0.00 N ATOM 651 CA GLU A 44 -7.615 14.359 5.750 1.00 0.00 C ATOM 652 C GLU A 44 -7.646 15.884 5.653 1.00 0.00 C ATOM 653 O GLU A 44 -6.624 16.513 5.384 1.00 0.00 O ATOM 654 CB GLU A 44 -6.764 13.889 6.923 1.00 0.00 C ATOM 655 CG GLU A 44 -7.265 12.671 7.652 1.00 0.00 C ATOM 656 CD GLU A 44 -8.750 12.537 7.848 1.00 0.00 C ATOM 657 OE1 GLU A 44 -9.265 13.600 8.254 1.00 0.00 O ATOM 658 OE2 GLU A 44 -9.351 11.478 7.784 1.00 0.00 O ATOM 0 H GLU A 44 -6.035 13.696 4.542 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.643 14.026 5.894 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.758 13.682 6.557 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.681 14.708 7.638 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.917 11.790 7.113 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.793 12.650 8.635 1.00 0.00 H new ATOM 665 N TRP A 45 -8.762 16.455 6.091 1.00 0.00 N ATOM 666 CA TRP A 45 -8.867 17.893 6.293 1.00 0.00 C ATOM 667 C TRP A 45 -7.854 18.359 7.335 1.00 0.00 C ATOM 668 O TRP A 45 -6.764 18.816 6.992 1.00 0.00 O ATOM 669 CB TRP A 45 -10.297 18.303 6.646 1.00 0.00 C ATOM 670 CG TRP A 45 -10.751 19.585 6.042 1.00 0.00 C ATOM 671 CD1 TRP A 45 -11.040 20.756 6.688 1.00 0.00 C ATOM 672 CD2 TRP A 45 -11.059 19.813 4.656 1.00 0.00 C ATOM 673 NE1 TRP A 45 -11.491 21.698 5.794 1.00 0.00 N ATOM 674 CE2 TRP A 45 -11.510 21.147 4.544 1.00 0.00 C ATOM 675 CE3 TRP A 45 -10.983 19.016 3.518 1.00 0.00 C ATOM 676 CZ2 TRP A 45 -11.894 21.698 3.330 1.00 0.00 C ATOM 677 CZ3 TRP A 45 -11.358 19.567 2.309 1.00 0.00 C ATOM 678 CH2 TRP A 45 -11.808 20.881 2.212 1.00 0.00 C ATOM 0 H TRP A 45 -9.613 15.938 6.314 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.626 18.394 5.356 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -10.975 17.510 6.330 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -10.380 18.380 7.730 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -10.929 20.917 7.750 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -11.766 22.652 6.026 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -10.640 17.994 3.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -12.244 22.717 3.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -11.301 18.963 1.415 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -12.096 21.272 1.247 1.00 0.00 H new ATOM 689 N ARG A 46 -8.162 18.069 8.595 1.00 0.00 N ATOM 690 CA ARG A 46 -7.214 18.254 9.683 1.00 0.00 C ATOM 691 C ARG A 46 -6.899 19.735 9.871 1.00 0.00 C ATOM 692 O ARG A 46 -7.543 20.420 10.663 1.00 0.00 O ATOM 693 CB ARG A 46 -5.915 17.472 9.445 1.00 0.00 C ATOM 694 CG ARG A 46 -5.822 16.154 10.201 1.00 0.00 C ATOM 695 CD ARG A 46 -4.682 15.322 9.717 1.00 0.00 C ATOM 696 NE ARG A 46 -4.287 14.315 10.690 1.00 0.00 N ATOM 697 CZ ARG A 46 -3.578 13.229 10.373 1.00 0.00 C ATOM 698 NH1 ARG A 46 -3.015 13.092 9.176 1.00 0.00 N ATOM 699 NH2 ARG A 46 -3.384 12.285 11.295 1.00 0.00 N ATOM 0 H ARG A 46 -9.068 17.702 8.887 1.00 0.00 H new ATOM 0 HA ARG A 46 -7.680 17.866 10.589 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.817 17.272 8.378 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.071 18.100 9.730 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.702 16.353 11.266 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.753 15.600 10.083 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.961 14.833 8.783 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.831 15.967 9.497 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.566 14.445 11.663 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.120 13.826 8.476 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.478 12.253 8.958 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.776 12.397 12.230 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.844 11.451 11.065 1.00 0.00 H new ATOM 713 N ALA A 47 -6.002 20.239 9.031 1.00 0.00 N ATOM 714 CA ALA A 47 -5.775 21.673 8.913 1.00 0.00 C ATOM 715 C ALA A 47 -4.762 21.958 7.806 1.00 0.00 C ATOM 716 O ALA A 47 -3.596 21.582 7.911 1.00 0.00 O ATOM 717 CB ALA A 47 -5.304 22.248 10.245 1.00 0.00 C ATOM 0 H ALA A 47 -5.417 19.671 8.418 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.715 22.158 8.649 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.139 23.320 10.140 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.063 22.070 11.007 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -4.373 21.765 10.541 1.00 0.00 H new ATOM 723 N PHE A 48 -5.183 22.775 6.846 1.00 0.00 N ATOM 724 CA PHE A 48 -4.269 23.362 5.875 1.00 0.00 C ATOM 725 C PHE A 48 -5.049 24.117 4.803 1.00 0.00 C ATOM 726 O PHE A 48 -5.570 23.518 3.864 1.00 0.00 O ATOM 727 CB PHE A 48 -3.344 22.326 5.187 1.00 0.00 C ATOM 728 CG PHE A 48 -1.893 22.563 5.491 1.00 0.00 C ATOM 729 CD1 PHE A 48 -1.355 23.798 5.118 1.00 0.00 C ATOM 730 CD2 PHE A 48 -1.090 21.644 6.165 1.00 0.00 C ATOM 731 CE1 PHE A 48 -0.027 24.102 5.368 1.00 0.00 C ATOM 732 CE2 PHE A 48 0.254 21.929 6.427 1.00 0.00 C ATOM 733 CZ PHE A 48 0.787 23.156 5.995 1.00 0.00 C ATOM 0 H PHE A 48 -6.158 23.046 6.720 1.00 0.00 H new ATOM 0 HA PHE A 48 -3.631 24.041 6.441 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -3.621 21.323 5.512 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -3.498 22.366 4.109 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.984 24.526 4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.510 20.703 6.488 1.00 0.00 H new ATOM 0 HE1 PHE A 48 0.375 25.062 5.081 1.00 0.00 H new ATOM 0 HE2 PHE A 48 0.873 21.217 6.953 1.00 0.00 H new ATOM 0 HZ PHE A 48 1.835 23.369 6.149 1.00 0.00 H new ATOM 743 N ASP A 49 -4.971 25.443 4.870 1.00 0.00 N ATOM 744 CA ASP A 49 -5.450 26.300 3.795 1.00 0.00 C ATOM 745 C ASP A 49 -4.606 27.569 3.712 1.00 0.00 C ATOM 746 O ASP A 49 -3.906 27.797 2.728 1.00 0.00 O ATOM 747 CB ASP A 49 -6.952 26.554 3.902 1.00 0.00 C ATOM 748 CG ASP A 49 -7.786 25.298 3.732 1.00 0.00 C ATOM 749 OD1 ASP A 49 -7.654 24.581 2.730 1.00 0.00 O ATOM 750 OD2 ASP A 49 -8.614 25.057 4.636 1.00 0.00 O ATOM 0 H ASP A 49 -4.577 25.948 5.664 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.322 25.784 2.844 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.170 26.998 4.873 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.245 27.282 3.146 1.00 0.00 H new ATOM 755 N ALA A 50 -4.803 28.446 4.691 1.00 0.00 N ATOM 756 CA ALA A 50 -4.225 29.782 4.657 1.00 0.00 C ATOM 757 C ALA A 50 -4.747 30.553 3.446 1.00 0.00 C ATOM 758 O ALA A 50 -5.850 31.115 3.511 1.00 0.00 O ATOM 759 CB ALA A 50 -2.702 29.701 4.637 1.00 0.00 C ATOM 760 OXT ALA A 50 -4.176 30.432 2.352 1.00 0.00 O ATOM 0 H ALA A 50 -5.362 28.252 5.522 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.524 30.318 5.558 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.284 30.708 4.612 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.353 29.186 5.532 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.378 29.152 3.753 1.00 0.00 H new TER 766 ALA A 50 HETATM 767 ZN ZN A 51 9.429 -7.328 -5.103 1.00 0.00 ZN