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= 0.0022 USER MOD Set 1.2: A 19 THR OG1 : rot -170:sc= -0.281 USER MOD Set 1.3: A 22 ASN : amide:sc= -0.179 X(o=-0.46,f=-0.48) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 16:sc= 0.819 USER MOD Single : A 3 SER OG : rot 41:sc= 0.0222 USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= -0.0413 (180deg=-0.245) USER MOD Single : A 15 SER OG : rot 104:sc= 1.43 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+ -110:sc= 0.906 (180deg=0.377) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0681 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.293 -11.921 6.618 1.00 0.00 N ATOM 2 CA GLY A 1 -9.749 -10.933 7.625 1.00 0.00 C ATOM 3 C GLY A 1 -9.895 -9.540 7.045 1.00 0.00 C ATOM 4 O GLY A 1 -9.015 -9.072 6.322 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.209 -12.857 7.063 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.983 -11.968 5.841 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.367 -11.632 6.242 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.706 -11.254 8.037 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.039 -10.907 8.451 1.00 0.00 H new ATOM 10 N SER A 2 -10.986 -8.869 7.417 1.00 0.00 N ATOM 11 CA SER A 2 -11.271 -7.483 7.016 1.00 0.00 C ATOM 12 C SER A 2 -11.179 -7.272 5.500 1.00 0.00 C ATOM 13 O SER A 2 -10.751 -6.216 5.037 1.00 0.00 O ATOM 14 CB SER A 2 -10.357 -6.494 7.766 1.00 0.00 C ATOM 15 OG SER A 2 -8.979 -6.767 7.554 1.00 0.00 O ATOM 0 H SER A 2 -11.708 -9.274 8.013 1.00 0.00 H new ATOM 0 HA SER A 2 -12.305 -7.284 7.296 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.578 -5.478 7.439 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.574 -6.540 8.833 1.00 0.00 H new ATOM 0 HG SER A 2 -8.879 -7.367 6.786 1.00 0.00 H new ATOM 20 N SER A 3 -11.694 -8.228 4.736 1.00 0.00 N ATOM 21 CA SER A 3 -11.784 -8.080 3.288 1.00 0.00 C ATOM 22 C SER A 3 -12.958 -7.174 2.924 1.00 0.00 C ATOM 23 O SER A 3 -14.061 -7.358 3.445 1.00 0.00 O ATOM 24 CB SER A 3 -11.951 -9.457 2.639 1.00 0.00 C ATOM 25 OG SER A 3 -13.079 -10.136 3.172 1.00 0.00 O ATOM 0 H SER A 3 -12.055 -9.112 5.094 1.00 0.00 H new ATOM 0 HA SER A 3 -10.867 -7.622 2.916 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.066 -9.344 1.561 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.053 -10.052 2.803 1.00 0.00 H new ATOM 0 HG SER A 3 -13.818 -9.503 3.287 1.00 0.00 H new ATOM 30 N GLY A 4 -12.748 -6.206 2.039 1.00 0.00 N ATOM 31 CA GLY A 4 -13.854 -5.345 1.668 1.00 0.00 C ATOM 32 C GLY A 4 -13.463 -4.096 0.903 1.00 0.00 C ATOM 33 O GLY A 4 -12.813 -4.165 -0.142 1.00 0.00 O ATOM 0 H GLY A 4 -11.858 -6.005 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.555 -5.919 1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.383 -5.048 2.573 1.00 0.00 H new ATOM 37 N LYS A 5 -13.970 -2.966 1.398 1.00 0.00 N ATOM 38 CA LYS A 5 -13.820 -1.654 0.770 1.00 0.00 C ATOM 39 C LYS A 5 -12.360 -1.277 0.525 1.00 0.00 C ATOM 40 O LYS A 5 -11.449 -1.871 1.098 1.00 0.00 O ATOM 41 CB LYS A 5 -14.503 -0.588 1.626 1.00 0.00 C ATOM 42 CG LYS A 5 -14.033 -0.575 3.070 1.00 0.00 C ATOM 43 CD LYS A 5 -14.693 0.543 3.853 1.00 0.00 C ATOM 44 CE LYS A 5 -14.250 0.550 5.308 1.00 0.00 C ATOM 45 NZ LYS A 5 -14.598 -0.718 6.005 1.00 0.00 N ATOM 0 H LYS A 5 -14.507 -2.937 2.265 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.299 -1.709 -0.208 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.321 0.392 1.185 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.580 -0.752 1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -14.260 -1.533 3.538 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -12.950 -0.454 3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -14.450 1.501 3.394 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -15.776 0.432 3.803 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.172 0.707 5.358 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -14.718 1.388 5.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.483 -0.593 7.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.585 -0.970 5.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.970 -1.479 5.676 1.00 0.00 H new ATOM 55 N ARG A 6 -12.148 -0.387 -0.444 1.00 0.00 N ATOM 56 CA ARG A 6 -10.802 -0.048 -0.917 1.00 0.00 C ATOM 57 C ARG A 6 -10.241 1.316 -0.392 1.00 0.00 C ATOM 58 O ARG A 6 -9.553 2.025 -1.133 1.00 0.00 O ATOM 59 CB ARG A 6 -10.862 -0.076 -2.456 1.00 0.00 C ATOM 60 CG ARG A 6 -9.548 0.151 -3.191 1.00 0.00 C ATOM 61 CD ARG A 6 -9.753 0.008 -4.692 1.00 0.00 C ATOM 62 NE ARG A 6 -8.550 0.310 -5.468 1.00 0.00 N ATOM 63 CZ ARG A 6 -8.012 1.527 -5.591 1.00 0.00 C ATOM 64 NH1 ARG A 6 -8.597 2.587 -5.037 1.00 0.00 N ATOM 65 NH2 ARG A 6 -6.898 1.686 -6.291 1.00 0.00 N ATOM 0 H ARG A 6 -12.896 0.117 -0.921 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.099 -0.778 -0.516 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.263 -1.041 -2.764 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -11.572 0.683 -2.784 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.162 1.144 -2.962 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.803 -0.567 -2.849 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.075 -1.010 -4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.558 0.672 -5.007 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.090 -0.463 -5.949 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.465 2.475 -4.512 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.178 3.511 -5.137 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.454 0.881 -6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.484 2.613 -6.387 1.00 0.00 H new ATOM 76 N PRO A 7 -10.397 1.688 0.909 1.00 0.00 N ATOM 77 CA PRO A 7 -9.766 2.891 1.439 1.00 0.00 C ATOM 78 C PRO A 7 -8.336 2.607 1.894 1.00 0.00 C ATOM 79 O PRO A 7 -7.652 3.472 2.453 1.00 0.00 O ATOM 80 CB PRO A 7 -10.648 3.242 2.624 1.00 0.00 C ATOM 81 CG PRO A 7 -11.136 1.930 3.139 1.00 0.00 C ATOM 82 CD PRO A 7 -11.071 0.948 1.989 1.00 0.00 C ATOM 0 HA PRO A 7 -9.687 3.692 0.704 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.088 3.783 3.387 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.478 3.882 2.324 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.520 1.590 3.971 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.156 2.018 3.513 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.514 0.052 2.263 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.067 0.624 1.687 1.00 0.00 H new ATOM 87 N PHE A 8 -7.914 1.373 1.667 1.00 0.00 N ATOM 88 CA PHE A 8 -6.590 0.910 2.051 1.00 0.00 C ATOM 89 C PHE A 8 -5.572 1.429 1.051 1.00 0.00 C ATOM 90 O PHE A 8 -5.840 1.459 -0.151 1.00 0.00 O ATOM 91 CB PHE A 8 -6.533 -0.621 2.054 1.00 0.00 C ATOM 92 CG PHE A 8 -7.498 -1.324 2.979 1.00 0.00 C ATOM 93 CD1 PHE A 8 -8.562 -0.661 3.570 1.00 0.00 C ATOM 94 CD2 PHE A 8 -7.357 -2.679 3.214 1.00 0.00 C ATOM 95 CE1 PHE A 8 -9.454 -1.334 4.379 1.00 0.00 C ATOM 96 CE2 PHE A 8 -8.244 -3.357 4.024 1.00 0.00 C ATOM 97 CZ PHE A 8 -9.294 -2.684 4.607 1.00 0.00 C ATOM 0 H PHE A 8 -8.483 0.661 1.209 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.369 1.279 3.053 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.715 -0.972 1.038 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.521 -0.925 2.320 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.695 0.396 3.395 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.539 -3.215 2.756 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.277 -0.803 4.834 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.115 -4.415 4.201 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.990 -3.212 5.241 1.00 0.00 H new ATOM 106 N VAL A 9 -4.433 1.877 1.537 1.00 0.00 N ATOM 107 CA VAL A 9 -3.420 2.434 0.676 1.00 0.00 C ATOM 108 C VAL A 9 -2.041 2.180 1.268 1.00 0.00 C ATOM 109 O VAL A 9 -1.872 2.160 2.490 1.00 0.00 O ATOM 110 CB VAL A 9 -3.642 3.945 0.491 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.208 4.729 1.718 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.956 4.458 -0.765 1.00 0.00 C ATOM 0 H VAL A 9 -4.189 1.865 2.527 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.486 1.951 -0.299 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.714 4.102 0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.380 5.792 1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.785 4.400 2.583 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.148 4.558 1.903 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.133 5.529 -0.865 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.884 4.273 -0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.358 3.941 -1.636 1.00 0.00 H new ATOM 122 N CYS A 10 -1.081 1.917 0.401 1.00 0.00 N ATOM 123 CA CYS A 10 0.267 1.606 0.821 1.00 0.00 C ATOM 124 C CYS A 10 0.884 2.780 1.562 1.00 0.00 C ATOM 125 O CYS A 10 0.775 3.930 1.135 1.00 0.00 O ATOM 126 CB CYS A 10 1.115 1.250 -0.390 1.00 0.00 C ATOM 127 SG CYS A 10 2.854 0.851 -0.030 1.00 0.00 S ATOM 0 H CYS A 10 -1.216 1.914 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 10 0.231 0.753 1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.660 0.397 -0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.088 2.085 -1.090 1.00 0.00 H new ATOM 131 N ARG A 11 1.539 2.474 2.661 1.00 0.00 N ATOM 132 CA ARG A 11 2.201 3.484 3.456 1.00 0.00 C ATOM 133 C ARG A 11 3.510 3.931 2.805 1.00 0.00 C ATOM 134 O ARG A 11 3.927 5.077 2.974 1.00 0.00 O ATOM 135 CB ARG A 11 2.416 2.988 4.890 1.00 0.00 C ATOM 136 CG ARG A 11 3.211 1.697 5.003 1.00 0.00 C ATOM 137 CD ARG A 11 3.265 1.218 6.447 1.00 0.00 C ATOM 138 NE ARG A 11 3.910 2.193 7.330 1.00 0.00 N ATOM 139 CZ ARG A 11 5.208 2.505 7.288 1.00 0.00 C ATOM 140 NH1 ARG A 11 6.053 1.770 6.576 1.00 0.00 N ATOM 141 NH2 ARG A 11 5.670 3.516 8.007 1.00 0.00 N ATOM 0 H ARG A 11 1.627 1.526 3.026 1.00 0.00 H new ATOM 0 HA ARG A 11 1.554 4.360 3.504 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.929 3.766 5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.443 2.842 5.359 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.756 0.929 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.223 1.854 4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.253 1.023 6.801 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.807 0.273 6.495 1.00 0.00 H new ATOM 0 HE ARG A 11 3.329 2.665 8.023 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.712 0.961 6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.043 2.014 6.548 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.035 4.057 8.593 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.661 3.754 7.975 1.00 0.00 H new ATOM 152 N ILE A 12 4.168 3.027 2.082 1.00 0.00 N ATOM 153 CA ILE A 12 5.438 3.359 1.445 1.00 0.00 C ATOM 154 C ILE A 12 5.228 4.143 0.155 1.00 0.00 C ATOM 155 O ILE A 12 5.695 5.276 0.037 1.00 0.00 O ATOM 156 CB ILE A 12 6.285 2.111 1.140 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.509 1.281 2.407 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.621 2.537 0.549 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.224 2.031 3.508 1.00 0.00 C ATOM 0 H ILE A 12 3.847 2.072 1.925 1.00 0.00 H new ATOM 0 HA ILE A 12 5.978 3.977 2.162 1.00 0.00 H new ATOM 0 HB ILE A 12 5.750 1.491 0.420 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.544 0.938 2.781 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.086 0.392 2.151 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.222 1.653 0.333 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.450 3.094 -0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.150 3.169 1.263 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.346 1.379 4.373 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.204 2.351 3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.638 2.905 3.793 1.00 0.00 H new ATOM 170 N CYS A 13 4.427 3.604 -0.763 1.00 0.00 N ATOM 171 CA CYS A 13 4.075 4.361 -1.953 1.00 0.00 C ATOM 172 C CYS A 13 2.698 4.994 -1.760 1.00 0.00 C ATOM 173 O CYS A 13 2.458 5.641 -0.740 1.00 0.00 O ATOM 174 CB CYS A 13 4.189 3.525 -3.258 1.00 0.00 C ATOM 175 SG CYS A 13 3.076 2.085 -3.448 1.00 0.00 S ATOM 0 H CYS A 13 4.021 2.670 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 13 4.803 5.162 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.017 4.195 -4.101 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.216 3.168 -3.338 1.00 0.00 H new ATOM 179 N LEU A 14 1.788 4.727 -2.676 1.00 0.00 N ATOM 180 CA LEU A 14 0.406 5.181 -2.564 1.00 0.00 C ATOM 181 C LEU A 14 -0.494 4.303 -3.412 1.00 0.00 C ATOM 182 O LEU A 14 -1.505 4.756 -3.949 1.00 0.00 O ATOM 183 CB LEU A 14 0.251 6.650 -2.996 1.00 0.00 C ATOM 184 CG LEU A 14 0.792 7.698 -2.020 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.689 9.089 -2.620 1.00 0.00 C ATOM 186 CD2 LEU A 14 0.023 7.638 -0.709 1.00 0.00 C ATOM 0 H LEU A 14 1.981 4.189 -3.521 1.00 0.00 H new ATOM 0 HA LEU A 14 0.117 5.107 -1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.754 6.781 -3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.808 6.849 -3.162 1.00 0.00 H new ATOM 0 HG LEU A 14 1.842 7.480 -1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.078 9.820 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.269 9.132 -3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.355 9.315 -2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.416 8.388 -0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.032 7.836 -0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.134 6.648 -0.267 1.00 0.00 H new ATOM 197 N SER A 15 -0.179 3.023 -3.445 1.00 0.00 N ATOM 198 CA SER A 15 -1.019 2.063 -4.124 1.00 0.00 C ATOM 199 C SER A 15 -2.199 1.687 -3.232 1.00 0.00 C ATOM 200 O SER A 15 -2.009 1.222 -2.108 1.00 0.00 O ATOM 201 CB SER A 15 -0.198 0.827 -4.484 1.00 0.00 C ATOM 202 OG SER A 15 0.932 1.177 -5.268 1.00 0.00 O ATOM 0 H SER A 15 0.653 2.626 -3.009 1.00 0.00 H new ATOM 0 HA SER A 15 -1.407 2.502 -5.043 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.128 0.325 -3.573 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.820 0.120 -5.032 1.00 0.00 H new ATOM 0 HG SER A 15 1.739 1.142 -4.713 1.00 0.00 H new ATOM 207 N ALA A 16 -3.409 1.878 -3.732 1.00 0.00 N ATOM 208 CA ALA A 16 -4.606 1.535 -2.975 1.00 0.00 C ATOM 209 C ALA A 16 -5.016 0.087 -3.229 1.00 0.00 C ATOM 210 O ALA A 16 -4.922 -0.406 -4.357 1.00 0.00 O ATOM 211 CB ALA A 16 -5.743 2.493 -3.297 1.00 0.00 C ATOM 0 H ALA A 16 -3.590 2.268 -4.657 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.376 1.634 -1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.626 2.217 -2.720 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.446 3.510 -3.041 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.974 2.439 -4.361 1.00 0.00 H new ATOM 217 N PHE A 17 -5.457 -0.599 -2.181 1.00 0.00 N ATOM 218 CA PHE A 17 -5.862 -1.999 -2.288 1.00 0.00 C ATOM 219 C PHE A 17 -7.148 -2.242 -1.515 1.00 0.00 C ATOM 220 O PHE A 17 -7.427 -1.565 -0.534 1.00 0.00 O ATOM 221 CB PHE A 17 -4.790 -2.968 -1.762 1.00 0.00 C ATOM 222 CG PHE A 17 -3.466 -2.908 -2.475 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.581 -1.868 -2.255 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.100 -3.917 -3.346 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.360 -1.834 -2.897 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.882 -3.891 -3.990 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.012 -2.847 -3.770 1.00 0.00 C ATOM 0 H PHE A 17 -5.544 -0.208 -1.243 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.009 -2.192 -3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.625 -2.762 -0.704 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.176 -3.985 -1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.848 -1.074 -1.573 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.779 -4.738 -3.524 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.677 -1.017 -2.717 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.610 -4.688 -4.666 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.060 -2.820 -4.279 1.00 0.00 H new ATOM 236 N THR A 18 -7.922 -3.210 -1.968 1.00 0.00 N ATOM 237 CA THR A 18 -9.177 -3.570 -1.325 1.00 0.00 C ATOM 238 C THR A 18 -8.963 -4.172 0.066 1.00 0.00 C ATOM 239 O THR A 18 -9.822 -4.074 0.937 1.00 0.00 O ATOM 240 CB THR A 18 -9.941 -4.587 -2.183 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.063 -5.671 -2.533 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.497 -3.941 -3.444 1.00 0.00 C ATOM 0 H THR A 18 -7.701 -3.770 -2.791 1.00 0.00 H new ATOM 0 HA THR A 18 -9.751 -2.649 -1.220 1.00 0.00 H new ATOM 0 HB THR A 18 -10.783 -4.965 -1.602 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.550 -6.323 -3.080 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.033 -4.688 -4.030 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.180 -3.137 -3.170 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.677 -3.535 -4.037 1.00 0.00 H new ATOM 250 N THR A 19 -7.919 -4.973 0.201 1.00 0.00 N ATOM 251 CA THR A 19 -7.742 -5.773 1.397 1.00 0.00 C ATOM 252 C THR A 19 -6.319 -5.689 1.919 1.00 0.00 C ATOM 253 O THR A 19 -5.364 -5.577 1.140 1.00 0.00 O ATOM 254 CB THR A 19 -8.074 -7.257 1.136 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.178 -7.794 0.153 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.508 -7.430 0.657 1.00 0.00 C ATOM 0 H THR A 19 -7.186 -5.085 -0.500 1.00 0.00 H new ATOM 0 HA THR A 19 -8.428 -5.367 2.141 1.00 0.00 H new ATOM 0 HB THR A 19 -7.958 -7.794 2.078 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.489 -8.681 -0.124 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.708 -8.487 0.483 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.193 -7.051 1.415 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.651 -6.876 -0.271 1.00 0.00 H new ATOM 264 N LYS A 20 -6.189 -5.851 3.234 1.00 0.00 N ATOM 265 CA LYS A 20 -4.884 -5.928 3.884 1.00 0.00 C ATOM 266 C LYS A 20 -4.068 -7.018 3.214 1.00 0.00 C ATOM 267 O LYS A 20 -2.852 -6.918 3.080 1.00 0.00 O ATOM 268 CB LYS A 20 -5.032 -6.284 5.364 1.00 0.00 C ATOM 269 CG LYS A 20 -5.936 -5.356 6.145 1.00 0.00 C ATOM 270 CD LYS A 20 -5.394 -3.937 6.203 1.00 0.00 C ATOM 271 CE LYS A 20 -6.304 -3.041 7.030 1.00 0.00 C ATOM 272 NZ LYS A 20 -5.783 -1.653 7.145 1.00 0.00 N ATOM 0 H LYS A 20 -6.979 -5.932 3.874 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.395 -4.958 3.797 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.419 -7.300 5.443 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.045 -6.282 5.826 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.925 -5.346 5.688 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.057 -5.738 7.159 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.393 -3.943 6.635 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.303 -3.537 5.193 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.295 -3.017 6.577 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.419 -3.466 8.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.438 -1.083 7.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.849 -1.670 7.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.697 -1.235 6.197 1.00 0.00 H new ATOM 282 N ALA A 21 -4.777 -8.073 2.827 1.00 0.00 N ATOM 283 CA ALA A 21 -4.187 -9.238 2.199 1.00 0.00 C ATOM 284 C ALA A 21 -3.335 -8.853 0.988 1.00 0.00 C ATOM 285 O ALA A 21 -2.197 -9.304 0.849 1.00 0.00 O ATOM 286 CB ALA A 21 -5.293 -10.200 1.788 1.00 0.00 C ATOM 0 H ALA A 21 -5.788 -8.139 2.944 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.527 -9.723 2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.854 -11.078 1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.855 -10.506 2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.963 -9.705 1.084 1.00 0.00 H new ATOM 292 N ASN A 22 -3.880 -7.994 0.132 1.00 0.00 N ATOM 293 CA ASN A 22 -3.153 -7.525 -1.043 1.00 0.00 C ATOM 294 C ASN A 22 -1.998 -6.613 -0.642 1.00 0.00 C ATOM 295 O ASN A 22 -0.907 -6.693 -1.205 1.00 0.00 O ATOM 296 CB ASN A 22 -4.072 -6.788 -2.023 1.00 0.00 C ATOM 297 CG ASN A 22 -5.157 -7.671 -2.606 1.00 0.00 C ATOM 298 OD1 ASN A 22 -4.880 -8.724 -3.173 1.00 0.00 O ATOM 299 ND2 ASN A 22 -6.400 -7.230 -2.515 1.00 0.00 N ATOM 0 H ASN A 22 -4.820 -7.609 0.229 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.756 -8.408 -1.543 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.535 -5.944 -1.511 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.472 -6.378 -2.835 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.164 -7.769 -2.923 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.595 -6.351 -2.037 1.00 0.00 H new ATOM 305 N CYS A 23 -2.259 -5.721 0.305 1.00 0.00 N ATOM 306 CA CYS A 23 -1.257 -4.758 0.750 1.00 0.00 C ATOM 307 C CYS A 23 -0.053 -5.464 1.380 1.00 0.00 C ATOM 308 O CYS A 23 1.092 -5.061 1.164 1.00 0.00 O ATOM 309 CB CYS A 23 -1.866 -3.765 1.748 1.00 0.00 C ATOM 310 SG CYS A 23 -0.716 -2.484 2.305 1.00 0.00 S ATOM 0 H CYS A 23 -3.158 -5.643 0.781 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.913 -4.210 -0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.731 -3.287 1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.230 -4.315 2.616 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.320 -1.693 3.142 1.00 0.00 H new ATOM 315 N ALA A 24 -0.319 -6.486 2.188 1.00 0.00 N ATOM 316 CA ALA A 24 0.733 -7.216 2.889 1.00 0.00 C ATOM 317 C ALA A 24 1.731 -7.841 1.916 1.00 0.00 C ATOM 318 O ALA A 24 2.942 -7.676 2.070 1.00 0.00 O ATOM 319 CB ALA A 24 0.121 -8.287 3.779 1.00 0.00 C ATOM 0 H ALA A 24 -1.261 -6.829 2.375 1.00 0.00 H new ATOM 0 HA ALA A 24 1.279 -6.503 3.507 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.914 -8.826 4.298 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.538 -7.819 4.510 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.452 -8.984 3.168 1.00 0.00 H new ATOM 325 N ARG A 25 1.222 -8.536 0.902 1.00 0.00 N ATOM 326 CA ARG A 25 2.086 -9.158 -0.098 1.00 0.00 C ATOM 327 C ARG A 25 2.807 -8.092 -0.927 1.00 0.00 C ATOM 328 O ARG A 25 3.978 -8.244 -1.264 1.00 0.00 O ATOM 329 CB ARG A 25 1.301 -10.113 -1.007 1.00 0.00 C ATOM 330 CG ARG A 25 0.219 -9.444 -1.840 1.00 0.00 C ATOM 331 CD ARG A 25 -0.491 -10.442 -2.739 1.00 0.00 C ATOM 332 NE ARG A 25 -1.491 -9.800 -3.589 1.00 0.00 N ATOM 333 CZ ARG A 25 -2.238 -10.443 -4.486 1.00 0.00 C ATOM 334 NH1 ARG A 25 -2.113 -11.755 -4.654 1.00 0.00 N ATOM 335 NH2 ARG A 25 -3.114 -9.768 -5.215 1.00 0.00 N ATOM 0 H ARG A 25 0.224 -8.682 0.751 1.00 0.00 H new ATOM 0 HA ARG A 25 2.833 -9.748 0.433 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.000 -10.614 -1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.842 -10.886 -0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.506 -8.967 -1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.663 -8.656 -2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.242 -10.952 -3.364 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.972 -11.204 -2.126 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.626 -8.794 -3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.441 -12.279 -4.094 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.689 -12.238 -5.343 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.214 -8.761 -5.088 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.688 -10.255 -5.903 1.00 0.00 H new ATOM 346 N HIS A 26 2.104 -6.998 -1.206 1.00 0.00 N ATOM 347 CA HIS A 26 2.663 -5.866 -1.946 1.00 0.00 C ATOM 348 C HIS A 26 3.912 -5.305 -1.266 1.00 0.00 C ATOM 349 O HIS A 26 4.829 -4.835 -1.935 1.00 0.00 O ATOM 350 CB HIS A 26 1.609 -4.755 -2.039 1.00 0.00 C ATOM 351 CG HIS A 26 2.149 -3.433 -2.508 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.488 -3.134 -3.811 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.503 -2.354 -1.772 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.033 -1.901 -3.815 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.058 -1.393 -2.593 1.00 0.00 N ATOM 0 H HIS A 26 1.131 -6.869 -0.927 1.00 0.00 H new ATOM 0 HA HIS A 26 2.944 -6.220 -2.938 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.819 -5.074 -2.719 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.151 -4.621 -1.059 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.351 -3.736 -4.623 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.371 -2.259 -0.704 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.400 -1.396 -4.696 1.00 0.00 H new ATOM 362 N LEU A 27 3.824 -5.149 0.046 1.00 0.00 N ATOM 363 CA LEU A 27 4.810 -4.395 0.814 1.00 0.00 C ATOM 364 C LEU A 27 6.252 -4.840 0.541 1.00 0.00 C ATOM 365 O LEU A 27 7.174 -4.020 0.594 1.00 0.00 O ATOM 366 CB LEU A 27 4.487 -4.510 2.305 1.00 0.00 C ATOM 367 CG LEU A 27 5.336 -3.639 3.223 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.174 -2.171 2.857 1.00 0.00 C ATOM 369 CD2 LEU A 27 4.944 -3.870 4.669 1.00 0.00 C ATOM 0 H LEU A 27 3.069 -5.540 0.610 1.00 0.00 H new ATOM 0 HA LEU A 27 4.747 -3.355 0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.438 -4.252 2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.605 -5.551 2.607 1.00 0.00 H new ATOM 0 HG LEU A 27 6.384 -3.913 3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.786 -1.561 3.521 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.492 -2.016 1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.128 -1.883 2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.557 -3.243 5.317 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.893 -3.616 4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.100 -4.918 4.925 1.00 0.00 H new ATOM 380 N LYS A 28 6.455 -6.141 0.337 1.00 0.00 N ATOM 381 CA LYS A 28 7.798 -6.696 0.167 1.00 0.00 C ATOM 382 C LYS A 28 8.582 -6.002 -0.951 1.00 0.00 C ATOM 383 O LYS A 28 9.806 -5.941 -0.892 1.00 0.00 O ATOM 384 CB LYS A 28 7.761 -8.210 -0.083 1.00 0.00 C ATOM 385 CG LYS A 28 7.047 -8.622 -1.357 1.00 0.00 C ATOM 386 CD LYS A 28 7.141 -10.125 -1.575 1.00 0.00 C ATOM 387 CE LYS A 28 6.436 -10.560 -2.848 1.00 0.00 C ATOM 388 NZ LYS A 28 4.981 -10.272 -2.811 1.00 0.00 N ATOM 0 H LYS A 28 5.706 -6.831 0.285 1.00 0.00 H new ATOM 0 HA LYS A 28 8.318 -6.510 1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.784 -8.584 -0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.274 -8.693 0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.000 -8.324 -1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.484 -8.100 -2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.189 -10.420 -1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.702 -10.643 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.884 -10.050 -3.701 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.589 -11.629 -2.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.452 -11.165 -2.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.766 -9.676 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.704 -9.773 -3.681 1.00 0.00 H new ATOM 398 N VAL A 29 7.882 -5.529 -1.987 1.00 0.00 N ATOM 399 CA VAL A 29 8.536 -4.895 -3.140 1.00 0.00 C ATOM 400 C VAL A 29 9.454 -3.749 -2.708 1.00 0.00 C ATOM 401 O VAL A 29 10.493 -3.503 -3.323 1.00 0.00 O ATOM 402 CB VAL A 29 7.514 -4.355 -4.172 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.593 -5.460 -4.651 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.706 -3.191 -3.614 1.00 0.00 C ATOM 0 H VAL A 29 6.865 -5.572 -2.052 1.00 0.00 H new ATOM 0 HA VAL A 29 9.130 -5.678 -3.612 1.00 0.00 H new ATOM 0 HB VAL A 29 8.083 -3.983 -5.024 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.885 -5.056 -5.374 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.183 -6.247 -5.121 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.048 -5.873 -3.802 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.001 -2.842 -4.369 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.158 -3.519 -2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.379 -2.378 -3.343 1.00 0.00 H new ATOM 414 N HIS A 30 9.042 -3.027 -1.677 1.00 0.00 N ATOM 415 CA HIS A 30 9.796 -1.884 -1.193 1.00 0.00 C ATOM 416 C HIS A 30 10.973 -2.326 -0.340 1.00 0.00 C ATOM 417 O HIS A 30 12.076 -1.788 -0.450 1.00 0.00 O ATOM 418 CB HIS A 30 8.891 -0.984 -0.356 1.00 0.00 C ATOM 419 CG HIS A 30 7.739 -0.391 -1.111 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.869 0.473 -2.177 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.406 -0.532 -0.907 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.632 0.829 -2.569 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.716 0.244 -1.825 1.00 0.00 N ATOM 0 H HIS A 30 8.184 -3.215 -1.158 1.00 0.00 H new ATOM 0 HA HIS A 30 10.172 -1.339 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.502 -1.560 0.483 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.490 -0.175 0.063 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.746 0.786 -2.594 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.953 -1.152 -0.148 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.419 1.504 -3.385 1.00 0.00 H new ATOM 430 N THR A 31 10.687 -3.212 0.596 1.00 0.00 N ATOM 431 CA THR A 31 11.658 -3.631 1.586 1.00 0.00 C ATOM 432 C THR A 31 12.755 -4.521 0.997 1.00 0.00 C ATOM 433 O THR A 31 13.867 -4.570 1.523 1.00 0.00 O ATOM 434 CB THR A 31 10.968 -4.357 2.754 1.00 0.00 C ATOM 435 OG1 THR A 31 10.273 -5.514 2.275 1.00 0.00 O ATOM 436 CG2 THR A 31 9.993 -3.430 3.467 1.00 0.00 C ATOM 0 H THR A 31 9.776 -3.660 0.690 1.00 0.00 H new ATOM 0 HA THR A 31 12.136 -2.723 1.953 1.00 0.00 H new ATOM 0 HB THR A 31 11.736 -4.666 3.463 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.839 -5.969 3.026 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.517 -3.965 4.289 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.532 -2.567 3.859 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.231 -3.093 2.764 1.00 0.00 H new ATOM 444 N ASP A 32 12.402 -5.328 0.007 1.00 0.00 N ATOM 445 CA ASP A 32 13.317 -6.332 -0.516 1.00 0.00 C ATOM 446 C ASP A 32 13.130 -6.480 -2.024 1.00 0.00 C ATOM 447 O ASP A 32 12.015 -6.388 -2.536 1.00 0.00 O ATOM 448 CB ASP A 32 13.051 -7.669 0.187 1.00 0.00 C ATOM 449 CG ASP A 32 14.083 -8.740 -0.116 1.00 0.00 C ATOM 450 OD1 ASP A 32 15.103 -8.446 -0.775 1.00 0.00 O ATOM 451 OD2 ASP A 32 13.901 -9.883 0.353 1.00 0.00 O ATOM 0 H ASP A 32 11.490 -5.307 -0.450 1.00 0.00 H new ATOM 0 HA ASP A 32 14.345 -6.022 -0.327 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.020 -7.502 1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.067 -8.033 -0.107 1.00 0.00 H new ATOM 455 N THR A 33 14.228 -6.665 -2.736 1.00 0.00 N ATOM 456 CA THR A 33 14.183 -6.771 -4.180 1.00 0.00 C ATOM 457 C THR A 33 13.651 -8.143 -4.587 1.00 0.00 C ATOM 458 O THR A 33 14.017 -9.166 -4.002 1.00 0.00 O ATOM 459 CB THR A 33 15.581 -6.535 -4.792 1.00 0.00 C ATOM 460 OG1 THR A 33 16.078 -5.254 -4.376 1.00 0.00 O ATOM 461 CG2 THR A 33 15.534 -6.589 -6.314 1.00 0.00 C ATOM 0 H THR A 33 15.162 -6.745 -2.335 1.00 0.00 H new ATOM 0 HA THR A 33 13.511 -6.002 -4.562 1.00 0.00 H new ATOM 0 HB THR A 33 16.244 -7.326 -4.441 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.966 -5.106 -4.764 1.00 0.00 H new ATOM 0 HG21 THR A 33 16.533 -6.419 -6.715 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.177 -7.568 -6.632 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.858 -5.818 -6.685 1.00 0.00 H new ATOM 469 N LEU A 34 12.693 -8.140 -5.500 1.00 0.00 N ATOM 470 CA LEU A 34 12.004 -9.348 -5.885 1.00 0.00 C ATOM 471 C LEU A 34 12.850 -10.182 -6.823 1.00 0.00 C ATOM 472 O LEU A 34 13.518 -9.662 -7.718 1.00 0.00 O ATOM 473 CB LEU A 34 10.667 -9.017 -6.545 1.00 0.00 C ATOM 474 CG LEU A 34 9.684 -8.245 -5.670 1.00 0.00 C ATOM 475 CD1 LEU A 34 8.385 -8.003 -6.422 1.00 0.00 C ATOM 476 CD2 LEU A 34 9.423 -8.994 -4.375 1.00 0.00 C ATOM 0 H LEU A 34 12.377 -7.302 -5.989 1.00 0.00 H new ATOM 0 HA LEU A 34 11.818 -9.927 -4.981 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.859 -8.436 -7.447 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.195 -9.948 -6.860 1.00 0.00 H new ATOM 0 HG LEU A 34 10.123 -7.279 -5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.693 -7.451 -5.785 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.589 -7.425 -7.323 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.940 -8.959 -6.697 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.720 -8.429 -3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 34 9.002 -9.974 -4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 34 10.359 -9.117 -3.831 1.00 0.00 H new ATOM 487 N SER A 35 12.775 -11.476 -6.621 1.00 0.00 N ATOM 488 CA SER A 35 13.477 -12.444 -7.439 1.00 0.00 C ATOM 489 C SER A 35 12.821 -13.803 -7.254 1.00 0.00 C ATOM 490 O SER A 35 13.001 -14.677 -8.124 1.00 0.00 O ATOM 491 CB SER A 35 14.959 -12.507 -7.054 1.00 0.00 C ATOM 492 OG SER A 35 15.658 -13.441 -7.861 1.00 0.00 O ATOM 493 OXT SER A 35 12.106 -13.974 -6.244 1.00 0.00 O ATOM 0 H SER A 35 12.219 -11.894 -5.875 1.00 0.00 H new ATOM 0 HA SER A 35 13.420 -12.146 -8.486 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.408 -11.520 -7.163 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.054 -12.786 -6.005 1.00 0.00 H new ATOM 0 HG SER A 35 16.601 -13.461 -7.596 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.765 0.366 -2.041 1.00 0.00 ZN