USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 232 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 NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD Set 1.1: A 18 THR OG1 : rot 180:sc= 0.00216 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= -0.43 USER MOD Set 1.3: A 22 ASN : amide:sc= -0.642 K(o=-1.1,f=-2.4!) USER MOD Single : A 1 GLY N :NH3+ -140:sc= 0.00635 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 179:sc= -0.0838 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 93:sc= 1.47 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0412 (180deg=-0.335) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -14:sc= 0.92 USER MOD Single : A 35 SER OG : rot -28:sc= 0.819 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.646 -4.845 10.489 1.00 0.00 N ATOM 2 CA GLY A 1 -15.985 -5.422 9.296 1.00 0.00 C ATOM 3 C GLY A 1 -14.606 -5.961 9.619 1.00 0.00 C ATOM 4 O GLY A 1 -14.401 -6.553 10.684 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.654 -5.102 10.486 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.196 -5.218 11.349 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.553 -3.809 10.471 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.602 -6.224 8.891 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.904 -4.660 8.521 1.00 0.00 H new ATOM 10 N SER A 2 -13.660 -5.752 8.711 1.00 0.00 N ATOM 11 CA SER A 2 -12.292 -6.219 8.900 1.00 0.00 C ATOM 12 C SER A 2 -11.392 -5.730 7.762 1.00 0.00 C ATOM 13 O SER A 2 -10.232 -5.378 7.985 1.00 0.00 O ATOM 14 CB SER A 2 -12.258 -7.751 8.977 1.00 0.00 C ATOM 15 OG SER A 2 -10.948 -8.229 9.239 1.00 0.00 O ATOM 0 H SER A 2 -13.817 -5.259 7.832 1.00 0.00 H new ATOM 0 HA SER A 2 -11.917 -5.810 9.838 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.935 -8.092 9.761 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.619 -8.172 8.039 1.00 0.00 H new ATOM 0 HG SER A 2 -10.960 -9.208 9.284 1.00 0.00 H new ATOM 20 N SER A 3 -11.901 -5.791 6.536 1.00 0.00 N ATOM 21 CA SER A 3 -11.107 -5.444 5.366 1.00 0.00 C ATOM 22 C SER A 3 -12.034 -5.180 4.173 1.00 0.00 C ATOM 23 O SER A 3 -13.207 -4.848 4.362 1.00 0.00 O ATOM 24 CB SER A 3 -10.141 -6.613 5.082 1.00 0.00 C ATOM 25 OG SER A 3 -9.244 -6.352 4.015 1.00 0.00 O ATOM 0 H SER A 3 -12.858 -6.077 6.328 1.00 0.00 H new ATOM 0 HA SER A 3 -10.530 -4.536 5.540 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.569 -6.830 5.984 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.721 -7.506 4.850 1.00 0.00 H new ATOM 0 HG SER A 3 -8.647 -7.120 3.894 1.00 0.00 H new ATOM 30 N GLY A 4 -11.536 -5.394 2.959 1.00 0.00 N ATOM 31 CA GLY A 4 -12.360 -5.237 1.771 1.00 0.00 C ATOM 32 C GLY A 4 -12.897 -3.826 1.593 1.00 0.00 C ATOM 33 O GLY A 4 -14.107 -3.635 1.476 1.00 0.00 O ATOM 0 H GLY A 4 -10.573 -5.674 2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.774 -5.509 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.197 -5.933 1.824 1.00 0.00 H new ATOM 37 N LYS A 5 -12.015 -2.831 1.623 1.00 0.00 N ATOM 38 CA LYS A 5 -12.428 -1.444 1.524 1.00 0.00 C ATOM 39 C LYS A 5 -11.302 -0.618 0.880 1.00 0.00 C ATOM 40 O LYS A 5 -10.196 -1.115 0.702 1.00 0.00 O ATOM 41 CB LYS A 5 -12.767 -0.919 2.915 1.00 0.00 C ATOM 42 CG LYS A 5 -13.579 0.358 2.916 1.00 0.00 C ATOM 43 CD LYS A 5 -13.702 0.915 4.316 1.00 0.00 C ATOM 44 CE LYS A 5 -14.471 -0.021 5.234 1.00 0.00 C ATOM 45 NZ LYS A 5 -14.655 0.560 6.589 1.00 0.00 N ATOM 0 H LYS A 5 -11.008 -2.965 1.715 1.00 0.00 H new ATOM 0 HA LYS A 5 -13.315 -1.360 0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -13.319 -1.687 3.456 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.840 -0.747 3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -13.107 1.095 2.267 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -14.571 0.164 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -12.707 1.089 4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -14.205 1.881 4.279 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -15.445 -0.239 4.797 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.939 -0.969 5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.184 -0.109 7.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -13.725 0.744 7.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.185 1.452 6.515 1.00 0.00 H new ATOM 55 N ARG A 6 -11.661 0.536 0.331 1.00 0.00 N ATOM 56 CA ARG A 6 -10.763 1.313 -0.537 1.00 0.00 C ATOM 57 C ARG A 6 -9.616 2.088 0.173 1.00 0.00 C ATOM 58 O ARG A 6 -8.572 2.296 -0.441 1.00 0.00 O ATOM 59 CB ARG A 6 -11.606 2.283 -1.379 1.00 0.00 C ATOM 60 CG ARG A 6 -10.803 3.173 -2.319 1.00 0.00 C ATOM 61 CD ARG A 6 -10.017 2.368 -3.342 1.00 0.00 C ATOM 62 NE ARG A 6 -9.234 3.236 -4.221 1.00 0.00 N ATOM 63 CZ ARG A 6 -8.435 2.799 -5.192 1.00 0.00 C ATOM 64 NH1 ARG A 6 -8.330 1.499 -5.434 1.00 0.00 N ATOM 65 NH2 ARG A 6 -7.732 3.663 -5.913 1.00 0.00 N ATOM 0 H ARG A 6 -12.576 0.964 0.469 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.245 0.575 -1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -12.319 1.706 -1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -12.185 2.916 -0.707 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.478 3.854 -2.837 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.116 3.787 -1.737 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.352 1.674 -2.827 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.703 1.768 -3.939 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.305 4.244 -4.081 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.862 0.832 -4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.717 1.167 -6.179 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.804 4.663 -5.723 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.120 3.328 -6.657 1.00 0.00 H new ATOM 76 N PRO A 7 -9.772 2.585 1.423 1.00 0.00 N ATOM 77 CA PRO A 7 -8.724 3.394 2.091 1.00 0.00 C ATOM 78 C PRO A 7 -7.504 2.584 2.535 1.00 0.00 C ATOM 79 O PRO A 7 -6.820 2.944 3.497 1.00 0.00 O ATOM 80 CB PRO A 7 -9.461 3.933 3.317 1.00 0.00 C ATOM 81 CG PRO A 7 -10.449 2.867 3.613 1.00 0.00 C ATOM 82 CD PRO A 7 -10.957 2.455 2.272 1.00 0.00 C ATOM 0 HA PRO A 7 -8.315 4.149 1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.783 4.098 4.154 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.947 4.886 3.108 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.987 2.031 4.138 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.255 3.236 4.248 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.339 1.434 2.280 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.770 3.097 1.933 1.00 0.00 H new ATOM 87 N PHE A 8 -7.234 1.505 1.833 1.00 0.00 N ATOM 88 CA PHE A 8 -6.102 0.642 2.138 1.00 0.00 C ATOM 89 C PHE A 8 -4.895 1.035 1.299 1.00 0.00 C ATOM 90 O PHE A 8 -4.347 0.215 0.561 1.00 0.00 O ATOM 91 CB PHE A 8 -6.461 -0.822 1.887 1.00 0.00 C ATOM 92 CG PHE A 8 -7.559 -1.368 2.765 1.00 0.00 C ATOM 93 CD1 PHE A 8 -8.476 -0.531 3.378 1.00 0.00 C ATOM 94 CD2 PHE A 8 -7.669 -2.726 2.967 1.00 0.00 C ATOM 95 CE1 PHE A 8 -9.477 -1.038 4.175 1.00 0.00 C ATOM 96 CE2 PHE A 8 -8.669 -3.245 3.760 1.00 0.00 C ATOM 97 CZ PHE A 8 -9.578 -2.396 4.366 1.00 0.00 C ATOM 0 H PHE A 8 -7.789 1.197 1.035 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.852 0.764 3.192 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.760 -0.934 0.845 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.567 -1.429 2.029 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.405 0.536 3.228 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.962 -3.393 2.497 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.182 -0.371 4.649 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.743 -4.312 3.908 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.364 -2.799 4.987 1.00 0.00 H new ATOM 106 N VAL A 9 -4.535 2.307 1.352 1.00 0.00 N ATOM 107 CA VAL A 9 -3.448 2.812 0.538 1.00 0.00 C ATOM 108 C VAL A 9 -2.112 2.403 1.152 1.00 0.00 C ATOM 109 O VAL A 9 -1.982 2.313 2.378 1.00 0.00 O ATOM 110 CB VAL A 9 -3.504 4.352 0.395 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.117 5.042 1.689 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.627 4.821 -0.751 1.00 0.00 C ATOM 0 H VAL A 9 -4.979 3.005 1.949 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.550 2.380 -0.457 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.535 4.626 0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.167 6.122 1.554 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.804 4.743 2.480 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.101 4.757 1.964 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.683 5.907 -0.831 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.595 4.524 -0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.972 4.370 -1.681 1.00 0.00 H new ATOM 122 N CYS A 10 -1.156 2.082 0.296 1.00 0.00 N ATOM 123 CA CYS A 10 0.139 1.610 0.731 1.00 0.00 C ATOM 124 C CYS A 10 0.806 2.598 1.668 1.00 0.00 C ATOM 125 O CYS A 10 0.830 3.806 1.424 1.00 0.00 O ATOM 126 CB CYS A 10 1.038 1.359 -0.471 1.00 0.00 C ATOM 127 SG CYS A 10 2.741 0.850 -0.058 1.00 0.00 S ATOM 0 H CYS A 10 -1.260 2.143 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.015 0.677 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.584 0.587 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.081 2.268 -1.071 1.00 0.00 H new ATOM 131 N ARG A 11 1.396 2.046 2.705 1.00 0.00 N ATOM 132 CA ARG A 11 2.147 2.808 3.677 1.00 0.00 C ATOM 133 C ARG A 11 3.398 3.424 3.051 1.00 0.00 C ATOM 134 O ARG A 11 3.814 4.519 3.437 1.00 0.00 O ATOM 135 CB ARG A 11 2.513 1.911 4.868 1.00 0.00 C ATOM 136 CG ARG A 11 3.283 0.651 4.490 1.00 0.00 C ATOM 137 CD ARG A 11 3.520 -0.252 5.697 1.00 0.00 C ATOM 138 NE ARG A 11 4.325 0.396 6.733 1.00 0.00 N ATOM 139 CZ ARG A 11 4.638 -0.172 7.898 1.00 0.00 C ATOM 140 NH1 ARG A 11 4.219 -1.401 8.181 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.383 0.488 8.778 1.00 0.00 N ATOM 0 H ARG A 11 1.367 1.045 2.899 1.00 0.00 H new ATOM 0 HA ARG A 11 1.524 3.629 4.032 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.109 2.489 5.574 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.598 1.622 5.385 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.730 0.102 3.728 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.241 0.929 4.050 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.560 -0.547 6.120 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.019 -1.165 5.371 1.00 0.00 H new ATOM 0 HE ARG A 11 4.668 1.340 6.553 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.654 -1.916 7.505 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.462 -1.830 9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.715 1.428 8.562 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.623 0.055 9.670 1.00 0.00 H new ATOM 152 N ILE A 12 4.039 2.702 2.134 1.00 0.00 N ATOM 153 CA ILE A 12 5.282 3.184 1.542 1.00 0.00 C ATOM 154 C ILE A 12 5.031 4.041 0.305 1.00 0.00 C ATOM 155 O ILE A 12 5.413 5.212 0.275 1.00 0.00 O ATOM 156 CB ILE A 12 6.230 2.030 1.167 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.452 1.103 2.368 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.561 2.585 0.672 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.025 1.800 3.583 1.00 0.00 C ATOM 0 H ILE A 12 3.723 1.795 1.790 1.00 0.00 H new ATOM 0 HA ILE A 12 5.756 3.797 2.309 1.00 0.00 H new ATOM 0 HB ILE A 12 5.771 1.450 0.366 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.502 0.643 2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.124 0.297 2.073 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.224 1.761 0.410 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.391 3.208 -0.206 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.021 3.184 1.458 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.153 1.078 4.390 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.991 2.237 3.330 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.344 2.588 3.905 1.00 0.00 H new ATOM 170 N CYS A 13 4.317 3.499 -0.681 1.00 0.00 N ATOM 171 CA CYS A 13 3.964 4.293 -1.844 1.00 0.00 C ATOM 172 C CYS A 13 2.570 4.887 -1.663 1.00 0.00 C ATOM 173 O CYS A 13 2.285 5.479 -0.623 1.00 0.00 O ATOM 174 CB CYS A 13 4.128 3.514 -3.183 1.00 0.00 C ATOM 175 SG CYS A 13 3.066 2.047 -3.464 1.00 0.00 S ATOM 0 H CYS A 13 3.981 2.536 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 13 4.673 5.118 -1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.952 4.214 -4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.167 3.193 -3.257 1.00 0.00 H new ATOM 179 N LEU A 14 1.710 4.697 -2.645 1.00 0.00 N ATOM 180 CA LEU A 14 0.334 5.178 -2.591 1.00 0.00 C ATOM 181 C LEU A 14 -0.551 4.313 -3.469 1.00 0.00 C ATOM 182 O LEU A 14 -1.558 4.772 -4.010 1.00 0.00 O ATOM 183 CB LEU A 14 0.235 6.641 -3.046 1.00 0.00 C ATOM 184 CG LEU A 14 0.796 7.683 -2.075 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.737 9.071 -2.691 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.017 7.653 -0.769 1.00 0.00 C ATOM 0 H LEU A 14 1.942 4.204 -3.507 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.002 5.118 -1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.757 6.741 -3.998 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.814 6.873 -3.232 1.00 0.00 H new ATOM 0 HG LEU A 14 1.839 7.441 -1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.140 9.799 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.327 9.088 -3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.298 9.323 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.424 8.398 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.032 7.876 -0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.100 6.664 -0.319 1.00 0.00 H new ATOM 197 N SER A 15 -0.246 3.029 -3.490 1.00 0.00 N ATOM 198 CA SER A 15 -1.096 2.070 -4.162 1.00 0.00 C ATOM 199 C SER A 15 -2.234 1.663 -3.230 1.00 0.00 C ATOM 200 O SER A 15 -1.992 1.158 -2.137 1.00 0.00 O ATOM 201 CB SER A 15 -0.274 0.846 -4.568 1.00 0.00 C ATOM 202 OG SER A 15 0.839 1.221 -5.365 1.00 0.00 O ATOM 0 H SER A 15 0.583 2.629 -3.050 1.00 0.00 H new ATOM 0 HA SER A 15 -1.517 2.519 -5.061 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.073 0.324 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.903 0.148 -5.121 1.00 0.00 H new ATOM 0 HG SER A 15 1.621 1.358 -4.791 1.00 0.00 H new ATOM 207 N ALA A 16 -3.467 1.862 -3.663 1.00 0.00 N ATOM 208 CA ALA A 16 -4.618 1.481 -2.859 1.00 0.00 C ATOM 209 C ALA A 16 -5.044 0.049 -3.177 1.00 0.00 C ATOM 210 O ALA A 16 -5.104 -0.341 -4.345 1.00 0.00 O ATOM 211 CB ALA A 16 -5.764 2.454 -3.078 1.00 0.00 C ATOM 0 H ALA A 16 -3.698 2.283 -4.563 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.337 1.522 -1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.617 2.154 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.449 3.458 -2.792 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.049 2.449 -4.130 1.00 0.00 H new ATOM 217 N PHE A 17 -5.332 -0.734 -2.150 1.00 0.00 N ATOM 218 CA PHE A 17 -5.748 -2.119 -2.343 1.00 0.00 C ATOM 219 C PHE A 17 -7.076 -2.373 -1.658 1.00 0.00 C ATOM 220 O PHE A 17 -7.389 -1.746 -0.657 1.00 0.00 O ATOM 221 CB PHE A 17 -4.708 -3.116 -1.811 1.00 0.00 C ATOM 222 CG PHE A 17 -3.358 -3.025 -2.470 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.526 -1.943 -2.244 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.926 -4.023 -3.331 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.294 -1.857 -2.861 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.694 -3.942 -3.950 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.877 -2.857 -3.713 1.00 0.00 C ATOM 0 H PHE A 17 -5.286 -0.438 -1.175 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.847 -2.272 -3.418 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.586 -2.957 -0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.094 -4.127 -1.941 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.844 -1.156 -1.577 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.562 -4.875 -3.520 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.656 -1.005 -2.676 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.371 -4.727 -4.618 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.088 -2.791 -4.194 1.00 0.00 H new ATOM 236 N THR A 18 -7.856 -3.291 -2.205 1.00 0.00 N ATOM 237 CA THR A 18 -9.147 -3.632 -1.636 1.00 0.00 C ATOM 238 C THR A 18 -9.005 -4.262 -0.249 1.00 0.00 C ATOM 239 O THR A 18 -9.757 -3.947 0.667 1.00 0.00 O ATOM 240 CB THR A 18 -9.911 -4.596 -2.554 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.064 -5.701 -2.908 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.394 -3.891 -3.810 1.00 0.00 C ATOM 0 H THR A 18 -7.615 -3.815 -3.046 1.00 0.00 H new ATOM 0 HA THR A 18 -9.707 -2.702 -1.539 1.00 0.00 H new ATOM 0 HB THR A 18 -10.784 -4.963 -2.015 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.555 -6.315 -3.493 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.932 -4.599 -4.441 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.059 -3.072 -3.535 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.538 -3.495 -4.357 1.00 0.00 H new ATOM 250 N THR A 19 -8.087 -5.203 -0.114 1.00 0.00 N ATOM 251 CA THR A 19 -7.924 -5.914 1.142 1.00 0.00 C ATOM 252 C THR A 19 -6.536 -5.704 1.716 1.00 0.00 C ATOM 253 O THR A 19 -5.553 -5.596 0.974 1.00 0.00 O ATOM 254 CB THR A 19 -8.184 -7.424 0.987 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.235 -8.004 0.087 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.589 -7.683 0.474 1.00 0.00 C ATOM 0 H THR A 19 -7.447 -5.491 -0.854 1.00 0.00 H new ATOM 0 HA THR A 19 -8.665 -5.502 1.828 1.00 0.00 H new ATOM 0 HB THR A 19 -8.078 -7.883 1.970 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.412 -8.964 -0.001 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.747 -8.757 0.373 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.314 -7.274 1.177 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.716 -7.205 -0.497 1.00 0.00 H new ATOM 264 N LYS A 20 -6.460 -5.704 3.042 1.00 0.00 N ATOM 265 CA LYS A 20 -5.190 -5.583 3.748 1.00 0.00 C ATOM 266 C LYS A 20 -4.217 -6.630 3.271 1.00 0.00 C ATOM 267 O LYS A 20 -3.011 -6.394 3.206 1.00 0.00 O ATOM 268 CB LYS A 20 -5.390 -5.739 5.252 1.00 0.00 C ATOM 269 CG LYS A 20 -6.184 -4.614 5.851 1.00 0.00 C ATOM 270 CD LYS A 20 -6.333 -4.761 7.355 1.00 0.00 C ATOM 271 CE LYS A 20 -7.146 -3.618 7.944 1.00 0.00 C ATOM 272 NZ LYS A 20 -7.280 -3.725 9.421 1.00 0.00 N ATOM 0 H LYS A 20 -7.271 -5.787 3.655 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.788 -4.591 3.539 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.898 -6.683 5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.417 -5.792 5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.696 -3.666 5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.171 -4.582 5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.817 -5.710 7.584 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.347 -4.786 7.820 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.671 -2.670 7.692 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.137 -3.609 7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.841 -2.925 9.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.756 -4.617 9.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.336 -3.707 9.857 1.00 0.00 H new ATOM 282 N ALA A 21 -4.745 -7.810 3.000 1.00 0.00 N ATOM 283 CA ALA A 21 -3.927 -8.924 2.600 1.00 0.00 C ATOM 284 C ALA A 21 -3.141 -8.606 1.329 1.00 0.00 C ATOM 285 O ALA A 21 -1.958 -8.937 1.226 1.00 0.00 O ATOM 286 CB ALA A 21 -4.774 -10.173 2.415 1.00 0.00 C ATOM 0 H ALA A 21 -5.743 -8.015 3.052 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.207 -9.114 3.396 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.136 -11.004 2.113 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.269 -10.419 3.354 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.525 -9.993 1.645 1.00 0.00 H new ATOM 292 N ASN A 22 -3.773 -7.901 0.389 1.00 0.00 N ATOM 293 CA ASN A 22 -3.077 -7.484 -0.830 1.00 0.00 C ATOM 294 C ASN A 22 -1.937 -6.531 -0.511 1.00 0.00 C ATOM 295 O ASN A 22 -0.849 -6.651 -1.069 1.00 0.00 O ATOM 296 CB ASN A 22 -4.013 -6.821 -1.844 1.00 0.00 C ATOM 297 CG ASN A 22 -4.991 -7.783 -2.477 1.00 0.00 C ATOM 298 OD1 ASN A 22 -4.592 -8.798 -3.042 1.00 0.00 O ATOM 299 ND2 ASN A 22 -6.265 -7.456 -2.423 1.00 0.00 N ATOM 0 H ASN A 22 -4.749 -7.611 0.445 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.681 -8.396 -1.277 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.568 -6.024 -1.348 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.416 -6.354 -2.627 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.964 -8.055 -2.861 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.553 -6.603 -1.943 1.00 0.00 H new ATOM 305 N CYS A 23 -2.192 -5.587 0.379 1.00 0.00 N ATOM 306 CA CYS A 23 -1.184 -4.608 0.766 1.00 0.00 C ATOM 307 C CYS A 23 0.013 -5.302 1.422 1.00 0.00 C ATOM 308 O CYS A 23 1.165 -4.925 1.194 1.00 0.00 O ATOM 309 CB CYS A 23 -1.792 -3.568 1.713 1.00 0.00 C ATOM 310 SG CYS A 23 -0.665 -2.229 2.177 1.00 0.00 S ATOM 0 H CYS A 23 -3.090 -5.476 0.850 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.832 -4.096 -0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.674 -3.136 1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.130 -4.072 2.618 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.276 -1.405 2.976 1.00 0.00 H new ATOM 315 N ALA A 24 -0.271 -6.309 2.244 1.00 0.00 N ATOM 316 CA ALA A 24 0.772 -7.047 2.950 1.00 0.00 C ATOM 317 C ALA A 24 1.759 -7.704 1.985 1.00 0.00 C ATOM 318 O ALA A 24 2.969 -7.539 2.124 1.00 0.00 O ATOM 319 CB ALA A 24 0.150 -8.097 3.857 1.00 0.00 C ATOM 0 H ALA A 24 -1.218 -6.633 2.438 1.00 0.00 H new ATOM 0 HA ALA A 24 1.329 -6.331 3.554 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.938 -8.641 4.378 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.498 -7.610 4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.437 -8.794 3.258 1.00 0.00 H new ATOM 325 N ARG A 25 1.245 -8.439 1.001 1.00 0.00 N ATOM 326 CA ARG A 25 2.110 -9.098 0.022 1.00 0.00 C ATOM 327 C ARG A 25 2.833 -8.070 -0.848 1.00 0.00 C ATOM 328 O ARG A 25 4.004 -8.241 -1.185 1.00 0.00 O ATOM 329 CB ARG A 25 1.333 -10.084 -0.856 1.00 0.00 C ATOM 330 CG ARG A 25 0.218 -9.461 -1.678 1.00 0.00 C ATOM 331 CD ARG A 25 -0.396 -10.483 -2.617 1.00 0.00 C ATOM 332 NE ARG A 25 -1.492 -9.941 -3.414 1.00 0.00 N ATOM 333 CZ ARG A 25 -2.137 -10.654 -4.341 1.00 0.00 C ATOM 334 NH1 ARG A 25 -1.697 -11.864 -4.667 1.00 0.00 N ATOM 335 NH2 ARG A 25 -3.204 -10.158 -4.951 1.00 0.00 N ATOM 0 H ARG A 25 0.247 -8.593 0.860 1.00 0.00 H new ATOM 0 HA ARG A 25 2.852 -9.666 0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.032 -10.576 -1.532 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.907 -10.859 -0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.550 -9.063 -1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.609 -8.622 -2.253 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.377 -10.865 -3.284 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.761 -11.329 -2.035 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.778 -8.975 -3.256 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.869 -12.246 -4.210 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.187 -12.411 -5.375 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.539 -9.224 -4.714 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.690 -10.710 -5.658 1.00 0.00 H new ATOM 346 N HIS A 26 2.138 -6.980 -1.154 1.00 0.00 N ATOM 347 CA HIS A 26 2.698 -5.874 -1.922 1.00 0.00 C ATOM 348 C HIS A 26 3.949 -5.305 -1.248 1.00 0.00 C ATOM 349 O HIS A 26 4.869 -4.848 -1.920 1.00 0.00 O ATOM 350 CB HIS A 26 1.638 -4.770 -2.057 1.00 0.00 C ATOM 351 CG HIS A 26 2.183 -3.448 -2.523 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.576 -3.148 -3.816 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.486 -2.359 -1.782 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.097 -1.906 -3.801 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.057 -1.394 -2.586 1.00 0.00 N ATOM 0 H HIS A 26 1.167 -6.838 -0.875 1.00 0.00 H new ATOM 0 HA HIS A 26 2.985 -6.245 -2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.871 -5.101 -2.757 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.150 -4.630 -1.092 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.487 -3.756 -4.630 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.308 -2.259 -0.721 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.494 -1.398 -4.667 1.00 0.00 H new ATOM 362 N LEU A 27 3.881 -5.179 0.072 1.00 0.00 N ATOM 363 CA LEU A 27 4.900 -4.476 0.851 1.00 0.00 C ATOM 364 C LEU A 27 6.327 -4.909 0.497 1.00 0.00 C ATOM 365 O LEU A 27 7.249 -4.091 0.529 1.00 0.00 O ATOM 366 CB LEU A 27 4.649 -4.688 2.347 1.00 0.00 C ATOM 367 CG LEU A 27 5.590 -3.921 3.273 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.453 -2.425 3.038 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.302 -4.263 4.727 1.00 0.00 C ATOM 0 H LEU A 27 3.120 -5.560 0.634 1.00 0.00 H new ATOM 0 HA LEU A 27 4.817 -3.418 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.623 -4.396 2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.734 -5.752 2.567 1.00 0.00 H new ATOM 0 HG LEU A 27 6.616 -4.215 3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.129 -1.889 3.704 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.705 -2.195 2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.427 -2.118 3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.982 -3.707 5.373 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.273 -3.995 4.967 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.444 -5.332 4.884 1.00 0.00 H new ATOM 380 N LYS A 28 6.512 -6.201 0.231 1.00 0.00 N ATOM 381 CA LYS A 28 7.840 -6.758 -0.040 1.00 0.00 C ATOM 382 C LYS A 28 8.572 -6.002 -1.155 1.00 0.00 C ATOM 383 O LYS A 28 9.804 -5.965 -1.171 1.00 0.00 O ATOM 384 CB LYS A 28 7.751 -8.247 -0.401 1.00 0.00 C ATOM 385 CG LYS A 28 7.023 -8.525 -1.705 1.00 0.00 C ATOM 386 CD LYS A 28 7.006 -10.012 -2.025 1.00 0.00 C ATOM 387 CE LYS A 28 6.331 -10.288 -3.358 1.00 0.00 C ATOM 388 NZ LYS A 28 7.022 -9.596 -4.480 1.00 0.00 N ATOM 0 H LYS A 28 5.757 -6.886 0.197 1.00 0.00 H new ATOM 0 HA LYS A 28 8.415 -6.643 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.760 -8.655 -0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.244 -8.776 0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.000 -8.154 -1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.507 -7.982 -2.517 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.027 -10.392 -2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.484 -10.549 -1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.320 -11.362 -3.545 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.292 -9.961 -3.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.704 -9.998 -5.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.796 -8.581 -4.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.050 -9.724 -4.387 1.00 0.00 H new ATOM 398 N VAL A 29 7.824 -5.472 -2.127 1.00 0.00 N ATOM 399 CA VAL A 29 8.430 -4.807 -3.280 1.00 0.00 C ATOM 400 C VAL A 29 9.356 -3.674 -2.847 1.00 0.00 C ATOM 401 O VAL A 29 10.351 -3.392 -3.509 1.00 0.00 O ATOM 402 CB VAL A 29 7.383 -4.244 -4.278 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.434 -5.336 -4.744 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.611 -3.070 -3.693 1.00 0.00 C ATOM 0 H VAL A 29 6.804 -5.491 -2.137 1.00 0.00 H new ATOM 0 HA VAL A 29 9.003 -5.581 -3.790 1.00 0.00 H new ATOM 0 HB VAL A 29 7.932 -3.872 -5.143 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.710 -4.916 -5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.001 -6.124 -5.240 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.909 -5.753 -3.885 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.890 -2.708 -4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.085 -3.392 -2.794 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.305 -2.268 -3.440 1.00 0.00 H new ATOM 414 N HIS A 30 8.988 -2.987 -1.774 1.00 0.00 N ATOM 415 CA HIS A 30 9.738 -1.830 -1.300 1.00 0.00 C ATOM 416 C HIS A 30 11.001 -2.227 -0.545 1.00 0.00 C ATOM 417 O HIS A 30 11.372 -1.578 0.434 1.00 0.00 O ATOM 418 CB HIS A 30 8.851 -0.970 -0.405 1.00 0.00 C ATOM 419 CG HIS A 30 7.677 -0.366 -1.115 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.784 0.532 -2.155 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.348 -0.529 -0.900 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.541 0.884 -2.522 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.639 0.269 -1.788 1.00 0.00 N ATOM 0 H HIS A 30 8.168 -3.213 -1.211 1.00 0.00 H new ATOM 0 HA HIS A 30 10.048 -1.262 -2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.489 -1.579 0.423 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.453 -0.170 0.026 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.652 0.869 -2.571 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.910 -1.177 -0.155 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.312 1.580 -3.315 1.00 0.00 H new ATOM 430 N THR A 31 11.709 -3.218 -1.070 1.00 0.00 N ATOM 431 CA THR A 31 12.998 -3.624 -0.528 1.00 0.00 C ATOM 432 C THR A 31 13.527 -4.850 -1.273 1.00 0.00 C ATOM 433 O THR A 31 14.695 -4.895 -1.655 1.00 0.00 O ATOM 434 CB THR A 31 12.935 -3.903 1.001 1.00 0.00 C ATOM 435 OG1 THR A 31 14.238 -4.234 1.500 1.00 0.00 O ATOM 436 CG2 THR A 31 11.961 -5.026 1.341 1.00 0.00 C ATOM 0 H THR A 31 11.408 -3.760 -1.880 1.00 0.00 H new ATOM 0 HA THR A 31 13.686 -2.791 -0.674 1.00 0.00 H new ATOM 0 HB THR A 31 12.576 -2.991 1.478 1.00 0.00 H new ATOM 0 HG1 THR A 31 14.185 -4.406 2.463 1.00 0.00 H new ATOM 0 HG21 THR A 31 11.951 -5.185 2.419 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.960 -4.754 1.005 1.00 0.00 H new ATOM 0 HG23 THR A 31 12.275 -5.943 0.842 1.00 0.00 H new ATOM 444 N ASP A 32 12.662 -5.832 -1.497 1.00 0.00 N ATOM 445 CA ASP A 32 13.053 -7.039 -2.215 1.00 0.00 C ATOM 446 C ASP A 32 13.245 -6.753 -3.699 1.00 0.00 C ATOM 447 O ASP A 32 14.364 -6.791 -4.208 1.00 0.00 O ATOM 448 CB ASP A 32 11.992 -8.125 -2.026 1.00 0.00 C ATOM 449 CG ASP A 32 12.279 -9.373 -2.832 1.00 0.00 C ATOM 450 OD1 ASP A 32 13.338 -10.001 -2.619 1.00 0.00 O ATOM 451 OD2 ASP A 32 11.441 -9.734 -3.682 1.00 0.00 O ATOM 0 H ASP A 32 11.688 -5.817 -1.193 1.00 0.00 H new ATOM 0 HA ASP A 32 14.003 -7.387 -1.808 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.931 -8.387 -0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.018 -7.729 -2.313 1.00 0.00 H new ATOM 455 N THR A 33 12.152 -6.429 -4.372 1.00 0.00 N ATOM 456 CA THR A 33 12.170 -6.092 -5.787 1.00 0.00 C ATOM 457 C THR A 33 10.869 -5.379 -6.141 1.00 0.00 C ATOM 458 O THR A 33 9.797 -5.800 -5.703 1.00 0.00 O ATOM 459 CB THR A 33 12.318 -7.352 -6.676 1.00 0.00 C ATOM 460 OG1 THR A 33 13.535 -8.053 -6.366 1.00 0.00 O ATOM 461 CG2 THR A 33 12.319 -6.980 -8.149 1.00 0.00 C ATOM 0 H THR A 33 11.224 -6.392 -3.951 1.00 0.00 H new ATOM 0 HA THR A 33 13.029 -5.447 -5.973 1.00 0.00 H new ATOM 0 HB THR A 33 11.465 -8.000 -6.472 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.118 -7.476 -5.830 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.424 -7.882 -8.752 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.382 -6.483 -8.399 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.152 -6.308 -8.354 1.00 0.00 H new ATOM 469 N LEU A 34 10.953 -4.313 -6.922 1.00 0.00 N ATOM 470 CA LEU A 34 9.771 -3.571 -7.308 1.00 0.00 C ATOM 471 C LEU A 34 9.010 -4.324 -8.379 1.00 0.00 C ATOM 472 O LEU A 34 9.592 -4.820 -9.346 1.00 0.00 O ATOM 473 CB LEU A 34 10.144 -2.175 -7.813 1.00 0.00 C ATOM 474 CG LEU A 34 10.789 -1.254 -6.775 1.00 0.00 C ATOM 475 CD1 LEU A 34 11.144 0.084 -7.403 1.00 0.00 C ATOM 476 CD2 LEU A 34 9.859 -1.046 -5.590 1.00 0.00 C ATOM 0 H LEU A 34 11.827 -3.946 -7.298 1.00 0.00 H new ATOM 0 HA LEU A 34 9.135 -3.460 -6.429 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.828 -2.282 -8.655 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.244 -1.692 -8.194 1.00 0.00 H new ATOM 0 HG LEU A 34 11.703 -1.729 -6.418 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.602 0.728 -6.652 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.845 -0.073 -8.223 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.240 0.558 -7.785 1.00 0.00 H new ATOM 0 HD21 LEU A 34 10.337 -0.388 -4.864 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.929 -0.593 -5.933 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.644 -2.007 -5.123 1.00 0.00 H new ATOM 487 N SER A 35 7.719 -4.437 -8.168 1.00 0.00 N ATOM 488 CA SER A 35 6.844 -5.163 -9.066 1.00 0.00 C ATOM 489 C SER A 35 5.403 -4.746 -8.812 1.00 0.00 C ATOM 490 O SER A 35 4.498 -5.278 -9.489 1.00 0.00 O ATOM 491 CB SER A 35 7.014 -6.677 -8.867 1.00 0.00 C ATOM 492 OG SER A 35 6.176 -7.414 -9.745 1.00 0.00 O ATOM 493 OXT SER A 35 5.180 -3.879 -7.938 1.00 0.00 O ATOM 0 H SER A 35 7.242 -4.027 -7.365 1.00 0.00 H new ATOM 0 HA SER A 35 7.106 -4.926 -10.097 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.054 -6.953 -9.038 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.781 -6.938 -7.835 1.00 0.00 H new ATOM 0 HG SER A 35 5.378 -6.886 -9.955 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.702 0.358 -2.024 1.00 0.00 ZN