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 19 THR OG1 : rot 180:sc= -0.487 USER MOD Set 1.2: A 22 ASN : amide:sc= -0.483 K(o=-0.97,f=0.069) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 30:sc= 0.118 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 74:sc= 1.37 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 0.503 (180deg=0.361) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -107:sc= -1.81! (180deg=-4.57!) USER MOD Single : A 31 THR OG1 : rot -42:sc= 0.863 USER MOD Single : A 33 THR OG1 : rot 39:sc= 0.00819 USER MOD Single : A 35 SER OG : rot -17:sc= 0.806 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.407 -5.074 8.086 1.00 0.00 N ATOM 2 CA GLY A 1 -17.060 -5.088 6.643 1.00 0.00 C ATOM 3 C GLY A 1 -15.588 -4.806 6.411 1.00 0.00 C ATOM 4 O GLY A 1 -15.236 -3.954 5.596 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.422 -5.271 8.201 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.855 -5.802 8.583 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.188 -4.140 8.487 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.315 -6.059 6.218 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.659 -4.344 6.119 1.00 0.00 H new ATOM 10 N SER A 2 -14.729 -5.492 7.163 1.00 0.00 N ATOM 11 CA SER A 2 -13.288 -5.290 7.075 1.00 0.00 C ATOM 12 C SER A 2 -12.742 -5.723 5.713 1.00 0.00 C ATOM 13 O SER A 2 -11.877 -5.051 5.144 1.00 0.00 O ATOM 14 CB SER A 2 -12.588 -6.050 8.205 1.00 0.00 C ATOM 15 OG SER A 2 -13.060 -5.613 9.472 1.00 0.00 O ATOM 0 H SER A 2 -15.011 -6.197 7.844 1.00 0.00 H new ATOM 0 HA SER A 2 -13.085 -4.224 7.182 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.765 -7.120 8.095 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.511 -5.897 8.140 1.00 0.00 H new ATOM 0 HG SER A 2 -12.602 -6.111 10.181 1.00 0.00 H new ATOM 20 N SER A 3 -13.229 -6.848 5.204 1.00 0.00 N ATOM 21 CA SER A 3 -12.772 -7.357 3.919 1.00 0.00 C ATOM 22 C SER A 3 -13.208 -6.425 2.787 1.00 0.00 C ATOM 23 O SER A 3 -14.384 -6.061 2.683 1.00 0.00 O ATOM 24 CB SER A 3 -13.312 -8.772 3.695 1.00 0.00 C ATOM 25 OG SER A 3 -14.733 -8.799 3.714 1.00 0.00 O ATOM 0 H SER A 3 -13.938 -7.423 5.660 1.00 0.00 H new ATOM 0 HA SER A 3 -11.683 -7.397 3.923 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.953 -9.152 2.738 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.925 -9.436 4.467 1.00 0.00 H new ATOM 0 HG SER A 3 -15.081 -7.940 3.395 1.00 0.00 H new ATOM 30 N GLY A 4 -12.241 -6.013 1.974 1.00 0.00 N ATOM 31 CA GLY A 4 -12.501 -5.078 0.890 1.00 0.00 C ATOM 32 C GLY A 4 -12.847 -3.684 1.391 1.00 0.00 C ATOM 33 O GLY A 4 -13.841 -3.488 2.092 1.00 0.00 O ATOM 0 H GLY A 4 -11.269 -6.314 2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.624 -5.021 0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.321 -5.455 0.279 1.00 0.00 H new ATOM 37 N LYS A 5 -11.970 -2.736 1.099 1.00 0.00 N ATOM 38 CA LYS A 5 -12.093 -1.377 1.599 1.00 0.00 C ATOM 39 C LYS A 5 -11.006 -0.522 0.927 1.00 0.00 C ATOM 40 O LYS A 5 -9.908 -1.007 0.681 1.00 0.00 O ATOM 41 CB LYS A 5 -11.933 -1.421 3.129 1.00 0.00 C ATOM 42 CG LYS A 5 -12.203 -0.127 3.878 1.00 0.00 C ATOM 43 CD LYS A 5 -13.637 0.352 3.708 1.00 0.00 C ATOM 44 CE LYS A 5 -13.891 1.613 4.522 1.00 0.00 C ATOM 45 NZ LYS A 5 -15.308 2.059 4.453 1.00 0.00 N ATOM 0 H LYS A 5 -11.153 -2.888 0.508 1.00 0.00 H new ATOM 0 HA LYS A 5 -13.063 -0.936 1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -12.603 -2.187 3.520 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.916 -1.741 3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.995 -0.273 4.938 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.520 0.645 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.836 0.549 2.655 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -14.326 -0.432 4.022 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.621 1.431 5.562 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.244 2.412 4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.429 2.920 5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.561 2.260 3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.926 1.309 4.823 1.00 0.00 H new ATOM 55 N ARG A 6 -11.382 0.655 0.439 1.00 0.00 N ATOM 56 CA ARG A 6 -10.498 1.456 -0.427 1.00 0.00 C ATOM 57 C ARG A 6 -9.350 2.179 0.297 1.00 0.00 C ATOM 58 O ARG A 6 -8.273 2.317 -0.280 1.00 0.00 O ATOM 59 CB ARG A 6 -11.300 2.478 -1.233 1.00 0.00 C ATOM 60 CG ARG A 6 -12.236 1.870 -2.261 1.00 0.00 C ATOM 61 CD ARG A 6 -11.470 1.047 -3.291 1.00 0.00 C ATOM 62 NE ARG A 6 -12.338 0.537 -4.356 1.00 0.00 N ATOM 63 CZ ARG A 6 -13.358 -0.309 -4.174 1.00 0.00 C ATOM 64 NH1 ARG A 6 -13.648 -0.777 -2.965 1.00 0.00 N ATOM 65 NH2 ARG A 6 -14.096 -0.687 -5.208 1.00 0.00 N ATOM 0 H ARG A 6 -12.290 1.083 0.623 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.032 0.721 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.884 3.089 -0.544 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.606 3.147 -1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -12.969 1.238 -1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.790 2.662 -2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.683 1.660 -3.730 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.981 0.210 -2.792 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.150 0.851 -5.308 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -13.090 -0.492 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.429 -1.422 -2.841 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.886 -0.333 -6.141 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.874 -1.332 -5.071 1.00 0.00 H new ATOM 76 N PRO A 7 -9.553 2.715 1.517 1.00 0.00 N ATOM 77 CA PRO A 7 -8.518 3.486 2.248 1.00 0.00 C ATOM 78 C PRO A 7 -7.229 2.713 2.554 1.00 0.00 C ATOM 79 O PRO A 7 -6.333 3.236 3.222 1.00 0.00 O ATOM 80 CB PRO A 7 -9.220 3.815 3.567 1.00 0.00 C ATOM 81 CG PRO A 7 -10.273 2.775 3.670 1.00 0.00 C ATOM 82 CD PRO A 7 -10.801 2.697 2.281 1.00 0.00 C ATOM 0 HA PRO A 7 -8.186 4.335 1.651 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.530 3.772 4.410 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.647 4.818 3.555 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.866 1.820 4.002 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.049 3.055 4.382 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.379 1.789 2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.449 3.539 2.036 1.00 0.00 H new ATOM 87 N PHE A 8 -7.130 1.486 2.069 1.00 0.00 N ATOM 88 CA PHE A 8 -5.949 0.655 2.285 1.00 0.00 C ATOM 89 C PHE A 8 -4.834 1.051 1.330 1.00 0.00 C ATOM 90 O PHE A 8 -4.251 0.204 0.651 1.00 0.00 O ATOM 91 CB PHE A 8 -6.288 -0.820 2.090 1.00 0.00 C ATOM 92 CG PHE A 8 -7.281 -1.379 3.067 1.00 0.00 C ATOM 93 CD1 PHE A 8 -8.128 -0.555 3.787 1.00 0.00 C ATOM 94 CD2 PHE A 8 -7.360 -2.742 3.261 1.00 0.00 C ATOM 95 CE1 PHE A 8 -9.034 -1.080 4.677 1.00 0.00 C ATOM 96 CE2 PHE A 8 -8.265 -3.280 4.147 1.00 0.00 C ATOM 97 CZ PHE A 8 -9.107 -2.443 4.860 1.00 0.00 C ATOM 0 H PHE A 8 -7.860 1.036 1.517 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.611 0.810 3.310 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.677 -0.957 1.081 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.368 -1.401 2.158 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.076 0.515 3.648 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.702 -3.397 2.709 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.688 -0.424 5.232 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.318 -4.350 4.286 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.819 -2.858 5.558 1.00 0.00 H new ATOM 106 N VAL A 9 -4.542 2.337 1.274 1.00 0.00 N ATOM 107 CA VAL A 9 -3.498 2.827 0.401 1.00 0.00 C ATOM 108 C VAL A 9 -2.148 2.535 1.039 1.00 0.00 C ATOM 109 O VAL A 9 -2.007 2.594 2.265 1.00 0.00 O ATOM 110 CB VAL A 9 -3.635 4.342 0.118 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.335 5.161 1.358 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.736 4.763 -1.032 1.00 0.00 C ATOM 0 H VAL A 9 -5.013 3.057 1.822 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.586 2.315 -0.557 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.669 4.533 -0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.439 6.221 1.128 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.033 4.891 2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.316 4.960 1.689 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.851 5.832 -1.211 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.698 4.547 -0.780 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.014 4.213 -1.931 1.00 0.00 H new ATOM 122 N CYS A 10 -1.193 2.135 0.223 1.00 0.00 N ATOM 123 CA CYS A 10 0.107 1.752 0.716 1.00 0.00 C ATOM 124 C CYS A 10 0.750 2.894 1.481 1.00 0.00 C ATOM 125 O CYS A 10 0.768 4.041 1.031 1.00 0.00 O ATOM 126 CB CYS A 10 0.995 1.327 -0.439 1.00 0.00 C ATOM 127 SG CYS A 10 2.693 0.880 0.030 1.00 0.00 S ATOM 0 H CYS A 10 -1.298 2.068 -0.789 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.015 0.911 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.535 0.475 -0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.035 2.138 -1.166 1.00 0.00 H new ATOM 131 N ARG A 11 1.273 2.553 2.636 1.00 0.00 N ATOM 132 CA ARG A 11 1.936 3.499 3.502 1.00 0.00 C ATOM 133 C ARG A 11 3.242 3.989 2.884 1.00 0.00 C ATOM 134 O ARG A 11 3.642 5.136 3.089 1.00 0.00 O ATOM 135 CB ARG A 11 2.178 2.849 4.865 1.00 0.00 C ATOM 136 CG ARG A 11 2.951 1.540 4.795 1.00 0.00 C ATOM 137 CD ARG A 11 3.019 0.858 6.154 1.00 0.00 C ATOM 138 NE ARG A 11 1.688 0.524 6.675 1.00 0.00 N ATOM 139 CZ ARG A 11 0.847 -0.347 6.112 1.00 0.00 C ATOM 140 NH1 ARG A 11 1.229 -1.083 5.075 1.00 0.00 N ATOM 141 NH2 ARG A 11 -0.367 -0.509 6.620 1.00 0.00 N ATOM 0 H ARG A 11 1.250 1.602 3.004 1.00 0.00 H new ATOM 0 HA ARG A 11 1.297 4.373 3.633 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.724 3.548 5.498 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.217 2.667 5.346 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.475 0.873 4.076 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.961 1.732 4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.614 -0.052 6.073 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.530 1.511 6.861 1.00 0.00 H new ATOM 0 HE ARG A 11 1.383 0.991 7.529 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.173 -0.986 4.701 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.579 -1.745 4.652 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.654 0.030 7.437 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.014 -1.173 6.194 1.00 0.00 H new ATOM 152 N ILE A 12 3.939 3.101 2.183 1.00 0.00 N ATOM 153 CA ILE A 12 5.231 3.447 1.612 1.00 0.00 C ATOM 154 C ILE A 12 5.069 4.219 0.305 1.00 0.00 C ATOM 155 O ILE A 12 5.566 5.339 0.179 1.00 0.00 O ATOM 156 CB ILE A 12 6.108 2.201 1.366 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.233 1.367 2.645 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.487 2.621 0.872 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.839 2.118 3.812 1.00 0.00 C ATOM 0 H ILE A 12 3.633 2.146 1.999 1.00 0.00 H new ATOM 0 HA ILE A 12 5.732 4.081 2.344 1.00 0.00 H new ATOM 0 HB ILE A 12 5.631 1.587 0.602 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.244 1.008 2.931 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.843 0.488 2.436 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.098 1.735 0.701 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.386 3.177 -0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.965 3.253 1.621 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.894 1.460 4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.842 2.454 3.547 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.218 2.982 4.051 1.00 0.00 H new ATOM 170 N CYS A 13 4.291 3.677 -0.631 1.00 0.00 N ATOM 171 CA CYS A 13 4.004 4.407 -1.854 1.00 0.00 C ATOM 172 C CYS A 13 2.605 5.021 -1.778 1.00 0.00 C ATOM 173 O CYS A 13 2.300 5.746 -0.832 1.00 0.00 O ATOM 174 CB CYS A 13 4.223 3.542 -3.124 1.00 0.00 C ATOM 175 SG CYS A 13 3.125 2.100 -3.370 1.00 0.00 S ATOM 0 H CYS A 13 3.859 2.755 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 13 4.719 5.225 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.123 4.192 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.252 3.182 -3.111 1.00 0.00 H new ATOM 179 N LEU A 14 1.759 4.694 -2.742 1.00 0.00 N ATOM 180 CA LEU A 14 0.377 5.169 -2.772 1.00 0.00 C ATOM 181 C LEU A 14 -0.488 4.244 -3.612 1.00 0.00 C ATOM 182 O LEU A 14 -1.475 4.674 -4.216 1.00 0.00 O ATOM 183 CB LEU A 14 0.280 6.594 -3.342 1.00 0.00 C ATOM 184 CG LEU A 14 0.763 7.721 -2.426 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.690 9.059 -3.147 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.075 7.762 -1.154 1.00 0.00 C ATOM 0 H LEU A 14 2.007 4.092 -3.527 1.00 0.00 H new ATOM 0 HA LEU A 14 0.020 5.177 -1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.856 6.633 -4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.760 6.788 -3.605 1.00 0.00 H new ATOM 0 HG LEU A 14 1.801 7.528 -2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.037 9.850 -2.482 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.321 9.029 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.341 9.258 -3.441 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.279 8.568 -0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.120 7.936 -1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.016 6.812 -0.628 1.00 0.00 H new ATOM 197 N SER A 15 -0.197 2.957 -3.539 1.00 0.00 N ATOM 198 CA SER A 15 -1.040 1.965 -4.176 1.00 0.00 C ATOM 199 C SER A 15 -2.178 1.582 -3.229 1.00 0.00 C ATOM 200 O SER A 15 -1.931 1.081 -2.138 1.00 0.00 O ATOM 201 CB SER A 15 -0.202 0.735 -4.528 1.00 0.00 C ATOM 202 OG SER A 15 0.929 1.089 -5.312 1.00 0.00 O ATOM 0 H SER A 15 0.612 2.577 -3.048 1.00 0.00 H new ATOM 0 HA SER A 15 -1.466 2.374 -5.092 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.127 0.242 -3.613 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.816 0.018 -5.074 1.00 0.00 H new ATOM 0 HG SER A 15 1.594 1.533 -4.745 1.00 0.00 H new ATOM 207 N ALA A 16 -3.418 1.805 -3.636 1.00 0.00 N ATOM 208 CA ALA A 16 -4.560 1.447 -2.797 1.00 0.00 C ATOM 209 C ALA A 16 -5.059 0.043 -3.133 1.00 0.00 C ATOM 210 O ALA A 16 -5.215 -0.301 -4.307 1.00 0.00 O ATOM 211 CB ALA A 16 -5.683 2.467 -2.934 1.00 0.00 C ATOM 0 H ALA A 16 -3.662 2.227 -4.532 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.228 1.452 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.519 2.175 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.322 3.449 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.013 2.508 -3.972 1.00 0.00 H new ATOM 217 N PHE A 17 -5.325 -0.757 -2.108 1.00 0.00 N ATOM 218 CA PHE A 17 -5.825 -2.114 -2.307 1.00 0.00 C ATOM 219 C PHE A 17 -7.075 -2.328 -1.476 1.00 0.00 C ATOM 220 O PHE A 17 -7.232 -1.717 -0.434 1.00 0.00 O ATOM 221 CB PHE A 17 -4.789 -3.181 -1.918 1.00 0.00 C ATOM 222 CG PHE A 17 -3.460 -3.074 -2.617 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.598 -2.022 -2.350 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.073 -4.032 -3.541 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.379 -1.930 -2.992 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.854 -3.941 -4.185 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.006 -2.888 -3.909 1.00 0.00 C ATOM 0 H PHE A 17 -5.203 -0.491 -1.131 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.043 -2.221 -3.370 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.621 -3.125 -0.843 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.211 -4.165 -2.124 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.883 -1.267 -1.633 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.732 -4.859 -3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.717 -1.105 -2.775 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.565 -4.693 -4.904 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.052 -2.815 -4.411 1.00 0.00 H new ATOM 236 N THR A 18 -7.960 -3.189 -1.943 1.00 0.00 N ATOM 237 CA THR A 18 -9.188 -3.475 -1.223 1.00 0.00 C ATOM 238 C THR A 18 -8.918 -4.167 0.114 1.00 0.00 C ATOM 239 O THR A 18 -9.535 -3.846 1.124 1.00 0.00 O ATOM 240 CB THR A 18 -10.136 -4.343 -2.066 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.437 -5.492 -2.564 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.708 -3.548 -3.226 1.00 0.00 C ATOM 0 H THR A 18 -7.852 -3.703 -2.818 1.00 0.00 H new ATOM 0 HA THR A 18 -9.663 -2.514 -1.024 1.00 0.00 H new ATOM 0 HB THR A 18 -10.959 -4.668 -1.429 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.048 -6.041 -3.099 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.376 -4.183 -3.808 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.264 -2.693 -2.842 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.896 -3.197 -3.862 1.00 0.00 H new ATOM 250 N THR A 19 -8.055 -5.162 0.109 1.00 0.00 N ATOM 251 CA THR A 19 -7.795 -5.925 1.314 1.00 0.00 C ATOM 252 C THR A 19 -6.380 -5.700 1.815 1.00 0.00 C ATOM 253 O THR A 19 -5.439 -5.588 1.021 1.00 0.00 O ATOM 254 CB THR A 19 -8.025 -7.433 1.098 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.152 -7.921 0.075 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.471 -7.715 0.717 1.00 0.00 C ATOM 0 H THR A 19 -7.525 -5.460 -0.710 1.00 0.00 H new ATOM 0 HA THR A 19 -8.501 -5.569 2.064 1.00 0.00 H new ATOM 0 HB THR A 19 -7.808 -7.947 2.035 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.304 -8.880 -0.055 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.606 -8.787 0.570 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.131 -7.372 1.514 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.713 -7.189 -0.206 1.00 0.00 H new ATOM 264 N LYS A 20 -6.227 -5.760 3.133 1.00 0.00 N ATOM 265 CA LYS A 20 -4.915 -5.707 3.771 1.00 0.00 C ATOM 266 C LYS A 20 -4.019 -6.778 3.205 1.00 0.00 C ATOM 267 O LYS A 20 -2.811 -6.596 3.080 1.00 0.00 O ATOM 268 CB LYS A 20 -5.044 -5.920 5.274 1.00 0.00 C ATOM 269 CG LYS A 20 -5.758 -4.799 5.972 1.00 0.00 C ATOM 270 CD LYS A 20 -5.869 -5.049 7.467 1.00 0.00 C ATOM 271 CE LYS A 20 -6.578 -3.910 8.186 1.00 0.00 C ATOM 272 NZ LYS A 20 -7.978 -3.725 7.716 1.00 0.00 N ATOM 0 H LYS A 20 -7.004 -5.846 3.788 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.484 -4.724 3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.578 -6.852 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.049 -6.032 5.705 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.226 -3.864 5.798 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.755 -4.682 5.547 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.411 -5.979 7.640 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.872 -5.178 7.888 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.581 -4.107 9.258 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.021 -2.985 8.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.470 -3.059 8.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.972 -3.347 6.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.472 -4.640 7.727 1.00 0.00 H new ATOM 282 N ALA A 21 -4.623 -7.922 2.938 1.00 0.00 N ATOM 283 CA ALA A 21 -3.896 -9.073 2.467 1.00 0.00 C ATOM 284 C ALA A 21 -3.139 -8.757 1.176 1.00 0.00 C ATOM 285 O ALA A 21 -1.971 -9.121 1.028 1.00 0.00 O ATOM 286 CB ALA A 21 -4.840 -10.246 2.264 1.00 0.00 C ATOM 0 H ALA A 21 -5.626 -8.073 3.043 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.161 -9.345 3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.277 -11.109 1.908 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.322 -10.493 3.210 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.599 -9.979 1.528 1.00 0.00 H new ATOM 292 N ASN A 22 -3.779 -8.007 0.275 1.00 0.00 N ATOM 293 CA ASN A 22 -3.109 -7.575 -0.954 1.00 0.00 C ATOM 294 C ASN A 22 -1.971 -6.609 -0.646 1.00 0.00 C ATOM 295 O ASN A 22 -0.892 -6.709 -1.228 1.00 0.00 O ATOM 296 CB ASN A 22 -4.073 -6.929 -1.955 1.00 0.00 C ATOM 297 CG ASN A 22 -5.032 -7.916 -2.592 1.00 0.00 C ATOM 298 OD1 ASN A 22 -4.613 -8.905 -3.185 1.00 0.00 O ATOM 299 ND2 ASN A 22 -6.320 -7.636 -2.514 1.00 0.00 N ATOM 0 H ASN A 22 -4.744 -7.691 0.370 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.706 -8.477 -1.414 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.646 -6.153 -1.447 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.496 -6.438 -2.738 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.003 -8.251 -2.955 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.632 -6.804 -2.012 1.00 0.00 H new ATOM 305 N CYS A 23 -2.209 -5.691 0.281 1.00 0.00 N ATOM 306 CA CYS A 23 -1.193 -4.723 0.683 1.00 0.00 C ATOM 307 C CYS A 23 0.011 -5.440 1.301 1.00 0.00 C ATOM 308 O CYS A 23 1.160 -5.074 1.054 1.00 0.00 O ATOM 309 CB CYS A 23 -1.786 -3.711 1.674 1.00 0.00 C ATOM 310 SG CYS A 23 -0.644 -2.404 2.194 1.00 0.00 S ATOM 0 H CYS A 23 -3.099 -5.595 0.771 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.855 -4.183 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.663 -3.249 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.130 -4.247 2.558 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.246 -1.607 3.026 1.00 0.00 H new ATOM 315 N ALA A 24 -0.266 -6.462 2.108 1.00 0.00 N ATOM 316 CA ALA A 24 0.780 -7.229 2.772 1.00 0.00 C ATOM 317 C ALA A 24 1.719 -7.896 1.768 1.00 0.00 C ATOM 318 O ALA A 24 2.941 -7.817 1.908 1.00 0.00 O ATOM 319 CB ALA A 24 0.160 -8.269 3.694 1.00 0.00 C ATOM 0 H ALA A 24 -1.213 -6.778 2.317 1.00 0.00 H new ATOM 0 HA ALA A 24 1.377 -6.535 3.364 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.950 -8.837 4.185 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.450 -7.770 4.447 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.464 -8.946 3.111 1.00 0.00 H new ATOM 325 N ARG A 25 1.155 -8.537 0.744 1.00 0.00 N ATOM 326 CA ARG A 25 1.974 -9.185 -0.277 1.00 0.00 C ATOM 327 C ARG A 25 2.718 -8.138 -1.105 1.00 0.00 C ATOM 328 O ARG A 25 3.880 -8.326 -1.462 1.00 0.00 O ATOM 329 CB ARG A 25 1.150 -10.115 -1.183 1.00 0.00 C ATOM 330 CG ARG A 25 0.099 -9.432 -2.042 1.00 0.00 C ATOM 331 CD ARG A 25 -0.544 -10.430 -2.989 1.00 0.00 C ATOM 332 NE ARG A 25 -1.532 -9.819 -3.877 1.00 0.00 N ATOM 333 CZ ARG A 25 -2.183 -10.493 -4.831 1.00 0.00 C ATOM 334 NH1 ARG A 25 -1.924 -11.777 -5.039 1.00 0.00 N ATOM 335 NH2 ARG A 25 -3.085 -9.888 -5.595 1.00 0.00 N ATOM 0 H ARG A 25 0.148 -8.620 0.601 1.00 0.00 H new ATOM 0 HA ARG A 25 2.702 -9.811 0.239 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.834 -10.655 -1.838 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.655 -10.858 -0.557 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.663 -8.982 -1.406 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.556 -8.623 -2.612 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.232 -10.905 -3.590 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.024 -11.217 -2.408 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.735 -8.826 -3.763 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.225 -12.255 -4.470 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.423 -12.286 -5.768 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.288 -8.898 -5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.575 -10.413 -6.319 1.00 0.00 H new ATOM 346 N HIS A 26 2.055 -7.011 -1.335 1.00 0.00 N ATOM 347 CA HIS A 26 2.644 -5.873 -2.034 1.00 0.00 C ATOM 348 C HIS A 26 3.907 -5.373 -1.326 1.00 0.00 C ATOM 349 O HIS A 26 4.840 -4.897 -1.969 1.00 0.00 O ATOM 350 CB HIS A 26 1.611 -4.741 -2.096 1.00 0.00 C ATOM 351 CG HIS A 26 2.173 -3.414 -2.512 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.571 -3.082 -3.791 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.482 -2.350 -1.738 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.101 -1.846 -3.741 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.065 -1.367 -2.513 1.00 0.00 N ATOM 0 H HIS A 26 1.090 -6.859 -1.041 1.00 0.00 H new ATOM 0 HA HIS A 26 2.926 -6.191 -3.038 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.822 -5.023 -2.793 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.147 -4.634 -1.116 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.480 -3.666 -4.622 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.301 -2.279 -0.676 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.502 -1.317 -4.593 1.00 0.00 H new ATOM 362 N LEU A 27 3.833 -5.311 -0.002 1.00 0.00 N ATOM 363 CA LEU A 27 4.853 -4.664 0.825 1.00 0.00 C ATOM 364 C LEU A 27 6.280 -5.112 0.486 1.00 0.00 C ATOM 365 O LEU A 27 7.218 -4.321 0.603 1.00 0.00 O ATOM 366 CB LEU A 27 4.566 -4.922 2.305 1.00 0.00 C ATOM 367 CG LEU A 27 5.484 -4.186 3.282 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.334 -2.682 3.114 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.178 -4.601 4.712 1.00 0.00 C ATOM 0 H LEU A 27 3.062 -5.709 0.534 1.00 0.00 H new ATOM 0 HA LEU A 27 4.799 -3.597 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.535 -4.637 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.645 -5.993 2.493 1.00 0.00 H new ATOM 0 HG LEU A 27 6.517 -4.455 3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.993 -2.170 3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.600 -2.401 2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.301 -2.395 3.311 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.840 -4.068 5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.142 -4.358 4.948 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.333 -5.675 4.820 1.00 0.00 H new ATOM 380 N LYS A 28 6.450 -6.389 0.136 1.00 0.00 N ATOM 381 CA LYS A 28 7.778 -6.951 -0.133 1.00 0.00 C ATOM 382 C LYS A 28 8.566 -6.126 -1.151 1.00 0.00 C ATOM 383 O LYS A 28 9.789 -6.067 -1.075 1.00 0.00 O ATOM 384 CB LYS A 28 7.682 -8.410 -0.598 1.00 0.00 C ATOM 385 CG LYS A 28 6.893 -8.610 -1.882 1.00 0.00 C ATOM 386 CD LYS A 28 6.818 -10.076 -2.309 1.00 0.00 C ATOM 387 CE LYS A 28 8.149 -10.640 -2.804 1.00 0.00 C ATOM 388 NZ LYS A 28 9.194 -10.731 -1.748 1.00 0.00 N ATOM 0 H LYS A 28 5.684 -7.055 0.032 1.00 0.00 H new ATOM 0 HA LYS A 28 8.322 -6.917 0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.690 -8.800 -0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.221 -9.001 0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.883 -8.224 -1.746 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.353 -8.027 -2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.471 -10.674 -1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.074 -10.178 -3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.980 -11.633 -3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.519 -10.013 -3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.910 -9.993 -1.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.756 -10.597 -0.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.646 -11.667 -1.787 1.00 0.00 H new ATOM 398 N VAL A 29 7.880 -5.517 -2.110 1.00 0.00 N ATOM 399 CA VAL A 29 8.556 -4.735 -3.138 1.00 0.00 C ATOM 400 C VAL A 29 9.430 -3.640 -2.517 1.00 0.00 C ATOM 401 O VAL A 29 10.519 -3.355 -3.007 1.00 0.00 O ATOM 402 CB VAL A 29 7.566 -4.106 -4.148 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.731 -5.181 -4.824 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.670 -3.068 -3.488 1.00 0.00 C ATOM 0 H VAL A 29 6.864 -5.548 -2.198 1.00 0.00 H new ATOM 0 HA VAL A 29 9.192 -5.432 -3.684 1.00 0.00 H new ATOM 0 HB VAL A 29 8.157 -3.595 -4.908 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.042 -4.717 -5.530 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.387 -5.870 -5.357 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.164 -5.729 -4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.990 -2.650 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.094 -3.539 -2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.284 -2.271 -3.069 1.00 0.00 H new ATOM 414 N HIS A 30 8.947 -3.027 -1.436 1.00 0.00 N ATOM 415 CA HIS A 30 9.688 -1.962 -0.762 1.00 0.00 C ATOM 416 C HIS A 30 10.746 -2.520 0.196 1.00 0.00 C ATOM 417 O HIS A 30 11.126 -1.850 1.161 1.00 0.00 O ATOM 418 CB HIS A 30 8.731 -1.074 0.034 1.00 0.00 C ATOM 419 CG HIS A 30 7.640 -0.435 -0.773 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.843 0.449 -1.811 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.298 -0.546 -0.637 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.634 0.847 -2.253 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.668 0.267 -1.566 1.00 0.00 N ATOM 0 H HIS A 30 8.048 -3.250 -1.009 1.00 0.00 H new ATOM 0 HA HIS A 30 10.189 -1.382 -1.537 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.276 -1.672 0.823 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.309 -0.289 0.522 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.746 0.748 -2.178 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.795 -1.172 0.085 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.477 1.546 -3.061 1.00 0.00 H new ATOM 430 N THR A 31 11.226 -3.728 -0.068 1.00 0.00 N ATOM 431 CA THR A 31 12.243 -4.353 0.775 1.00 0.00 C ATOM 432 C THR A 31 12.668 -5.698 0.181 1.00 0.00 C ATOM 433 O THR A 31 13.045 -6.629 0.897 1.00 0.00 O ATOM 434 CB THR A 31 11.720 -4.543 2.226 1.00 0.00 C ATOM 435 OG1 THR A 31 12.725 -5.131 3.062 1.00 0.00 O ATOM 436 CG2 THR A 31 10.468 -5.412 2.255 1.00 0.00 C ATOM 0 H THR A 31 10.928 -4.297 -0.860 1.00 0.00 H new ATOM 0 HA THR A 31 13.110 -3.694 0.811 1.00 0.00 H new ATOM 0 HB THR A 31 11.470 -3.553 2.608 1.00 0.00 H new ATOM 0 HG1 THR A 31 13.182 -5.845 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.128 -5.525 3.284 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.684 -4.940 1.663 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.696 -6.393 1.838 1.00 0.00 H new ATOM 444 N ASP A 32 12.625 -5.767 -1.142 1.00 0.00 N ATOM 445 CA ASP A 32 13.010 -6.957 -1.888 1.00 0.00 C ATOM 446 C ASP A 32 12.854 -6.678 -3.373 1.00 0.00 C ATOM 447 O ASP A 32 11.833 -6.136 -3.800 1.00 0.00 O ATOM 448 CB ASP A 32 12.137 -8.154 -1.482 1.00 0.00 C ATOM 449 CG ASP A 32 12.436 -9.410 -2.272 1.00 0.00 C ATOM 450 OD1 ASP A 32 13.585 -9.893 -2.226 1.00 0.00 O ATOM 451 OD2 ASP A 32 11.510 -9.930 -2.927 1.00 0.00 O ATOM 0 H ASP A 32 12.320 -4.993 -1.732 1.00 0.00 H new ATOM 0 HA ASP A 32 14.048 -7.203 -1.665 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.283 -8.357 -0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.088 -7.891 -1.615 1.00 0.00 H new ATOM 455 N THR A 33 13.880 -6.986 -4.146 1.00 0.00 N ATOM 456 CA THR A 33 13.865 -6.709 -5.569 1.00 0.00 C ATOM 457 C THR A 33 13.045 -7.746 -6.324 1.00 0.00 C ATOM 458 O THR A 33 13.200 -8.949 -6.110 1.00 0.00 O ATOM 459 CB THR A 33 15.296 -6.651 -6.139 1.00 0.00 C ATOM 460 OG1 THR A 33 16.040 -7.806 -5.727 1.00 0.00 O ATOM 461 CG2 THR A 33 16.012 -5.389 -5.680 1.00 0.00 C ATOM 0 H THR A 33 14.735 -7.429 -3.810 1.00 0.00 H new ATOM 0 HA THR A 33 13.397 -5.734 -5.704 1.00 0.00 H new ATOM 0 HB THR A 33 15.227 -6.636 -7.227 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.459 -8.595 -5.752 1.00 0.00 H new ATOM 0 HG21 THR A 33 17.020 -5.371 -6.095 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.462 -4.513 -6.024 1.00 0.00 H new ATOM 0 HG23 THR A 33 16.068 -5.378 -4.591 1.00 0.00 H new ATOM 469 N LEU A 34 12.176 -7.279 -7.204 1.00 0.00 N ATOM 470 CA LEU A 34 11.345 -8.165 -7.985 1.00 0.00 C ATOM 471 C LEU A 34 12.146 -8.772 -9.116 1.00 0.00 C ATOM 472 O LEU A 34 12.801 -8.066 -9.886 1.00 0.00 O ATOM 473 CB LEU A 34 10.132 -7.419 -8.553 1.00 0.00 C ATOM 474 CG LEU A 34 9.154 -6.863 -7.518 1.00 0.00 C ATOM 475 CD1 LEU A 34 8.032 -6.104 -8.209 1.00 0.00 C ATOM 476 CD2 LEU A 34 8.592 -7.993 -6.667 1.00 0.00 C ATOM 0 H LEU A 34 12.031 -6.287 -7.392 1.00 0.00 H new ATOM 0 HA LEU A 34 10.989 -8.959 -7.329 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.491 -6.593 -9.167 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.589 -8.095 -9.213 1.00 0.00 H new ATOM 0 HG LEU A 34 9.687 -6.171 -6.866 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.342 -5.713 -7.461 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.451 -5.278 -8.783 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.497 -6.776 -8.879 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.897 -7.585 -5.933 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.069 -8.704 -7.306 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.407 -8.500 -6.151 1.00 0.00 H new ATOM 487 N SER A 35 12.082 -10.081 -9.209 1.00 0.00 N ATOM 488 CA SER A 35 12.781 -10.834 -10.235 1.00 0.00 C ATOM 489 C SER A 35 12.137 -12.207 -10.366 1.00 0.00 C ATOM 490 O SER A 35 12.530 -12.973 -11.265 1.00 0.00 O ATOM 491 CB SER A 35 14.266 -10.988 -9.881 1.00 0.00 C ATOM 492 OG SER A 35 14.895 -9.726 -9.719 1.00 0.00 O ATOM 493 OXT SER A 35 11.221 -12.505 -9.566 1.00 0.00 O ATOM 0 H SER A 35 11.539 -10.662 -8.570 1.00 0.00 H new ATOM 0 HA SER A 35 12.711 -10.297 -11.181 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.364 -11.565 -8.962 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.772 -11.550 -10.666 1.00 0.00 H new ATOM 0 HG SER A 35 14.340 -9.029 -10.128 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.730 0.388 -1.909 1.00 0.00 ZN