USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=12 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 -160:sc= 0.0265 USER MOD Set 1.2: A 22 ASN : amide:sc= -0.444 K(o=-0.42,f=1.2) USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 0.0133 USER MOD Set 2.2: A 20 LYS NZ :NH3+ 156:sc= 0.014 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0204 USER MOD Single : A 5 LYS NZ :NH3+ 170:sc=-0.00682 (180deg=-0.104) USER MOD Single : A 15 SER OG : rot 107:sc= 1.37 USER MOD Single : A 18 THR OG1 : rot 180:sc=0.000964 USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -125:sc= 1.13 (180deg=-0.35) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 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 -13.646 -2.123 7.167 1.00 0.00 N ATOM 2 CA GLY A 1 -13.486 -3.582 7.390 1.00 0.00 C ATOM 3 C GLY A 1 -12.271 -4.136 6.676 1.00 0.00 C ATOM 4 O GLY A 1 -12.038 -3.831 5.507 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.489 -1.785 7.673 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.806 -1.623 7.522 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.755 -1.937 6.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.399 -3.778 8.459 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.379 -4.102 7.042 1.00 0.00 H new ATOM 10 N SER A 2 -11.495 -4.955 7.372 1.00 0.00 N ATOM 11 CA SER A 2 -10.303 -5.559 6.797 1.00 0.00 C ATOM 12 C SER A 2 -10.671 -6.526 5.670 1.00 0.00 C ATOM 13 O SER A 2 -11.620 -7.304 5.794 1.00 0.00 O ATOM 14 CB SER A 2 -9.506 -6.277 7.886 1.00 0.00 C ATOM 15 OG SER A 2 -9.083 -5.365 8.888 1.00 0.00 O ATOM 0 H SER A 2 -11.672 -5.217 8.342 1.00 0.00 H new ATOM 0 HA SER A 2 -9.684 -4.770 6.370 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.119 -7.059 8.335 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.638 -6.767 7.444 1.00 0.00 H new ATOM 0 HG SER A 2 -8.577 -5.846 9.575 1.00 0.00 H new ATOM 20 N SER A 3 -9.937 -6.435 4.560 1.00 0.00 N ATOM 21 CA SER A 3 -10.191 -7.258 3.380 1.00 0.00 C ATOM 22 C SER A 3 -11.574 -6.986 2.782 1.00 0.00 C ATOM 23 O SER A 3 -12.368 -7.902 2.553 1.00 0.00 O ATOM 24 CB SER A 3 -10.007 -8.745 3.698 1.00 0.00 C ATOM 25 OG SER A 3 -8.658 -9.027 4.041 1.00 0.00 O ATOM 0 H SER A 3 -9.153 -5.791 4.455 1.00 0.00 H new ATOM 0 HA SER A 3 -9.455 -6.980 2.625 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.663 -9.029 4.521 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.300 -9.344 2.836 1.00 0.00 H new ATOM 0 HG SER A 3 -8.564 -9.982 4.242 1.00 0.00 H new ATOM 30 N GLY A 4 -11.833 -5.716 2.515 1.00 0.00 N ATOM 31 CA GLY A 4 -13.095 -5.303 1.924 1.00 0.00 C ATOM 32 C GLY A 4 -13.158 -3.798 1.769 1.00 0.00 C ATOM 33 O GLY A 4 -12.692 -3.081 2.656 1.00 0.00 O ATOM 0 H GLY A 4 -11.184 -4.951 2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.216 -5.777 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.921 -5.642 2.549 1.00 0.00 H new ATOM 37 N LYS A 5 -13.648 -3.325 0.611 1.00 0.00 N ATOM 38 CA LYS A 5 -13.670 -1.887 0.293 1.00 0.00 C ATOM 39 C LYS A 5 -12.240 -1.378 0.076 1.00 0.00 C ATOM 40 O LYS A 5 -11.299 -1.941 0.618 1.00 0.00 O ATOM 41 CB LYS A 5 -14.380 -1.101 1.413 1.00 0.00 C ATOM 42 CG LYS A 5 -14.446 0.404 1.194 1.00 0.00 C ATOM 43 CD LYS A 5 -15.195 0.766 -0.077 1.00 0.00 C ATOM 44 CE LYS A 5 -16.650 0.329 -0.031 1.00 0.00 C ATOM 45 NZ LYS A 5 -17.416 1.050 1.015 1.00 0.00 N ATOM 0 H LYS A 5 -14.035 -3.919 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.231 -1.732 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -15.395 -1.483 1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -13.867 -1.295 2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -14.935 0.873 2.048 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -13.434 0.807 1.145 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -15.146 1.844 -0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -14.704 0.299 -0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -17.111 0.504 -1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -16.700 -0.743 0.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -18.430 0.850 0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -17.103 0.733 1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -17.253 2.073 0.922 1.00 0.00 H new ATOM 55 N ARG A 6 -12.047 -0.418 -0.827 1.00 0.00 N ATOM 56 CA ARG A 6 -10.686 -0.002 -1.190 1.00 0.00 C ATOM 57 C ARG A 6 -10.259 1.362 -0.575 1.00 0.00 C ATOM 58 O ARG A 6 -9.717 2.214 -1.281 1.00 0.00 O ATOM 59 CB ARG A 6 -10.552 0.041 -2.719 1.00 0.00 C ATOM 60 CG ARG A 6 -9.122 0.218 -3.211 1.00 0.00 C ATOM 61 CD ARG A 6 -9.051 0.306 -4.727 1.00 0.00 C ATOM 62 NE ARG A 6 -7.673 0.446 -5.197 1.00 0.00 N ATOM 63 CZ ARG A 6 -7.327 0.630 -6.470 1.00 0.00 C ATOM 64 NH1 ARG A 6 -8.256 0.741 -7.409 1.00 0.00 N ATOM 65 NH2 ARG A 6 -6.045 0.723 -6.797 1.00 0.00 N ATOM 0 H ARG A 6 -12.794 0.079 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.010 -0.745 -0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.957 -0.882 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -11.162 0.859 -3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.697 1.122 -2.775 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.514 -0.618 -2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.496 -0.588 -5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.641 1.156 -5.070 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.927 0.400 -4.503 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.243 0.686 -7.159 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.984 0.882 -8.382 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.328 0.654 -6.075 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.776 0.864 -7.771 1.00 0.00 H new ATOM 76 N PRO A 7 -10.386 1.582 0.754 1.00 0.00 N ATOM 77 CA PRO A 7 -9.891 2.792 1.392 1.00 0.00 C ATOM 78 C PRO A 7 -8.411 2.649 1.740 1.00 0.00 C ATOM 79 O PRO A 7 -7.758 3.596 2.178 1.00 0.00 O ATOM 80 CB PRO A 7 -10.730 2.905 2.667 1.00 0.00 C ATOM 81 CG PRO A 7 -11.465 1.604 2.804 1.00 0.00 C ATOM 82 CD PRO A 7 -10.895 0.666 1.774 1.00 0.00 C ATOM 0 HA PRO A 7 -9.974 3.669 0.751 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.096 3.087 3.535 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.427 3.740 2.601 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.343 1.196 3.807 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.534 1.747 2.646 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.104 0.041 2.189 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.654 -0.005 1.373 1.00 0.00 H new ATOM 87 N PHE A 8 -7.938 1.411 1.667 1.00 0.00 N ATOM 88 CA PHE A 8 -6.595 1.058 2.093 1.00 0.00 C ATOM 89 C PHE A 8 -5.597 1.516 1.048 1.00 0.00 C ATOM 90 O PHE A 8 -5.806 1.319 -0.149 1.00 0.00 O ATOM 91 CB PHE A 8 -6.460 -0.464 2.238 1.00 0.00 C ATOM 92 CG PHE A 8 -7.446 -1.139 3.162 1.00 0.00 C ATOM 93 CD1 PHE A 8 -8.420 -0.425 3.847 1.00 0.00 C ATOM 94 CD2 PHE A 8 -7.422 -2.517 3.293 1.00 0.00 C ATOM 95 CE1 PHE A 8 -9.342 -1.076 4.644 1.00 0.00 C ATOM 96 CE2 PHE A 8 -8.335 -3.172 4.092 1.00 0.00 C ATOM 97 CZ PHE A 8 -9.299 -2.449 4.768 1.00 0.00 C ATOM 0 H PHE A 8 -8.479 0.623 1.309 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.403 1.540 3.052 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.557 -0.912 1.249 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.453 -0.686 2.591 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.457 0.651 3.756 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.676 -3.088 2.761 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.096 -0.510 5.170 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.297 -4.247 4.189 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.018 -2.958 5.393 1.00 0.00 H new ATOM 106 N VAL A 9 -4.525 2.127 1.494 1.00 0.00 N ATOM 107 CA VAL A 9 -3.510 2.615 0.597 1.00 0.00 C ATOM 108 C VAL A 9 -2.139 2.349 1.197 1.00 0.00 C ATOM 109 O VAL A 9 -1.965 2.418 2.418 1.00 0.00 O ATOM 110 CB VAL A 9 -3.692 4.121 0.348 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.293 4.933 1.568 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.931 4.574 -0.889 1.00 0.00 C ATOM 0 H VAL A 9 -4.334 2.298 2.481 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.598 2.096 -0.357 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.752 4.298 0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.433 5.994 1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.914 4.644 2.416 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.246 4.744 1.804 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.081 5.644 -1.037 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.868 4.371 -0.757 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.298 4.032 -1.761 1.00 0.00 H new ATOM 122 N CYS A 10 -1.196 1.971 0.358 1.00 0.00 N ATOM 123 CA CYS A 10 0.128 1.626 0.819 1.00 0.00 C ATOM 124 C CYS A 10 0.760 2.794 1.556 1.00 0.00 C ATOM 125 O CYS A 10 0.681 3.944 1.120 1.00 0.00 O ATOM 126 CB CYS A 10 0.998 1.216 -0.354 1.00 0.00 C ATOM 127 SG CYS A 10 2.709 0.784 0.087 1.00 0.00 S ATOM 0 H CYS A 10 -1.326 1.896 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 10 0.045 0.787 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.538 0.361 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.018 2.031 -1.077 1.00 0.00 H new ATOM 131 N ARG A 11 1.360 2.482 2.685 1.00 0.00 N ATOM 132 CA ARG A 11 1.994 3.476 3.521 1.00 0.00 C ATOM 133 C ARG A 11 3.218 4.042 2.830 1.00 0.00 C ATOM 134 O ARG A 11 3.547 5.215 3.001 1.00 0.00 O ATOM 135 CB ARG A 11 2.414 2.857 4.849 1.00 0.00 C ATOM 136 CG ARG A 11 1.290 2.124 5.549 1.00 0.00 C ATOM 137 CD ARG A 11 1.739 1.575 6.890 1.00 0.00 C ATOM 138 NE ARG A 11 0.677 0.838 7.573 1.00 0.00 N ATOM 139 CZ ARG A 11 0.810 0.289 8.779 1.00 0.00 C ATOM 140 NH1 ARG A 11 1.963 0.383 9.437 1.00 0.00 N ATOM 141 NH2 ARG A 11 -0.203 -0.377 9.315 1.00 0.00 N ATOM 0 H ARG A 11 1.421 1.531 3.048 1.00 0.00 H new ATOM 0 HA ARG A 11 1.277 4.277 3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.237 2.164 4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.791 3.642 5.505 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.447 2.800 5.694 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.938 1.307 4.919 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.596 0.918 6.742 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.072 2.397 7.523 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.220 0.738 7.097 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.751 0.878 9.018 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.059 -0.039 10.360 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.081 -0.468 8.804 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.104 -0.799 10.238 1.00 0.00 H new ATOM 152 N ILE A 12 3.970 3.164 2.178 1.00 0.00 N ATOM 153 CA ILE A 12 5.250 3.548 1.621 1.00 0.00 C ATOM 154 C ILE A 12 5.083 4.293 0.301 1.00 0.00 C ATOM 155 O ILE A 12 5.496 5.449 0.181 1.00 0.00 O ATOM 156 CB ILE A 12 6.167 2.327 1.407 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.324 1.535 2.710 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.530 2.771 0.892 1.00 0.00 C ATOM 159 CD1 ILE A 12 6.909 2.337 3.854 1.00 0.00 C ATOM 0 H ILE A 12 3.713 2.189 2.025 1.00 0.00 H new ATOM 0 HA ILE A 12 5.717 4.214 2.347 1.00 0.00 H new ATOM 0 HB ILE A 12 5.706 1.678 0.662 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.348 1.153 3.010 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.961 0.671 2.523 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.166 1.898 0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.408 3.294 -0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.993 3.440 1.618 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.987 1.705 4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.900 2.697 3.577 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.262 3.187 4.071 1.00 0.00 H new ATOM 170 N CYS A 13 4.373 3.687 -0.648 1.00 0.00 N ATOM 171 CA CYS A 13 4.057 4.386 -1.879 1.00 0.00 C ATOM 172 C CYS A 13 2.675 5.032 -1.759 1.00 0.00 C ATOM 173 O CYS A 13 2.413 5.756 -0.797 1.00 0.00 O ATOM 174 CB CYS A 13 4.210 3.482 -3.137 1.00 0.00 C ATOM 175 SG CYS A 13 3.074 2.055 -3.313 1.00 0.00 S ATOM 0 H CYS A 13 4.015 2.734 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 13 4.787 5.182 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.093 4.113 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.231 3.100 -3.152 1.00 0.00 H new ATOM 179 N LEU A 14 1.788 4.704 -2.683 1.00 0.00 N ATOM 180 CA LEU A 14 0.404 5.174 -2.656 1.00 0.00 C ATOM 181 C LEU A 14 -0.476 4.263 -3.496 1.00 0.00 C ATOM 182 O LEU A 14 -1.475 4.698 -4.073 1.00 0.00 O ATOM 183 CB LEU A 14 0.281 6.614 -3.182 1.00 0.00 C ATOM 184 CG LEU A 14 0.786 7.717 -2.248 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.711 9.070 -2.936 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.037 7.736 -0.969 1.00 0.00 C ATOM 0 H LEU A 14 2.003 4.102 -3.478 1.00 0.00 H new ATOM 0 HA LEU A 14 0.076 5.156 -1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.828 6.684 -4.122 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.767 6.809 -3.408 1.00 0.00 H new ATOM 0 HG LEU A 14 1.827 7.511 -1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.074 9.843 -2.259 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.328 9.056 -3.834 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.323 9.282 -3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.330 8.524 -0.312 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.083 7.924 -1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.051 6.773 -0.466 1.00 0.00 H new ATOM 197 N SER A 15 -0.160 2.981 -3.479 1.00 0.00 N ATOM 198 CA SER A 15 -0.986 1.998 -4.151 1.00 0.00 C ATOM 199 C SER A 15 -2.162 1.618 -3.252 1.00 0.00 C ATOM 200 O SER A 15 -1.967 1.167 -2.126 1.00 0.00 O ATOM 201 CB SER A 15 -0.146 0.768 -4.493 1.00 0.00 C ATOM 202 OG SER A 15 0.981 1.123 -5.281 1.00 0.00 O ATOM 0 H SER A 15 0.660 2.598 -3.009 1.00 0.00 H new ATOM 0 HA SER A 15 -1.378 2.418 -5.078 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.186 0.284 -3.575 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.757 0.044 -5.032 1.00 0.00 H new ATOM 0 HG SER A 15 1.793 1.067 -4.735 1.00 0.00 H new ATOM 207 N ALA A 16 -3.377 1.796 -3.747 1.00 0.00 N ATOM 208 CA ALA A 16 -4.569 1.458 -2.979 1.00 0.00 C ATOM 209 C ALA A 16 -4.957 -0.002 -3.200 1.00 0.00 C ATOM 210 O ALA A 16 -4.897 -0.501 -4.325 1.00 0.00 O ATOM 211 CB ALA A 16 -5.726 2.386 -3.331 1.00 0.00 C ATOM 0 H ALA A 16 -3.565 2.172 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.340 1.593 -1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.603 2.113 -2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.447 3.416 -3.108 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.956 2.294 -4.392 1.00 0.00 H new ATOM 217 N PHE A 17 -5.375 -0.675 -2.133 1.00 0.00 N ATOM 218 CA PHE A 17 -5.796 -2.074 -2.219 1.00 0.00 C ATOM 219 C PHE A 17 -7.053 -2.295 -1.387 1.00 0.00 C ATOM 220 O PHE A 17 -7.176 -1.759 -0.292 1.00 0.00 O ATOM 221 CB PHE A 17 -4.714 -3.044 -1.710 1.00 0.00 C ATOM 222 CG PHE A 17 -3.401 -2.996 -2.442 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.535 -1.930 -2.286 1.00 0.00 C ATOM 224 CD2 PHE A 17 -3.019 -4.045 -3.262 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.321 -1.904 -2.942 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.805 -4.024 -3.919 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.957 -2.951 -3.760 1.00 0.00 C ATOM 0 H PHE A 17 -5.432 -0.276 -1.196 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.982 -2.278 -3.273 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.530 -2.834 -0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.105 -4.060 -1.769 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.812 -1.108 -1.643 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.679 -4.890 -3.389 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.656 -1.063 -2.814 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.521 -4.848 -4.557 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.008 -2.930 -4.276 1.00 0.00 H new ATOM 236 N THR A 18 -7.972 -3.099 -1.901 1.00 0.00 N ATOM 237 CA THR A 18 -9.208 -3.416 -1.195 1.00 0.00 C ATOM 238 C THR A 18 -8.943 -4.147 0.123 1.00 0.00 C ATOM 239 O THR A 18 -9.572 -3.876 1.144 1.00 0.00 O ATOM 240 CB THR A 18 -10.143 -4.266 -2.078 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.410 -5.350 -2.666 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.783 -3.427 -3.175 1.00 0.00 C ATOM 0 H THR A 18 -7.885 -3.548 -2.813 1.00 0.00 H new ATOM 0 HA THR A 18 -9.692 -2.467 -0.966 1.00 0.00 H new ATOM 0 HB THR A 18 -10.936 -4.661 -1.443 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.011 -5.887 -3.224 1.00 0.00 H new ATOM 0 HG21 THR A 18 -11.436 -4.056 -3.780 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.367 -2.624 -2.725 1.00 0.00 H new ATOM 0 HG23 THR A 18 -10.005 -2.999 -3.807 1.00 0.00 H new ATOM 250 N THR A 19 -8.044 -5.109 0.093 1.00 0.00 N ATOM 251 CA THR A 19 -7.758 -5.887 1.277 1.00 0.00 C ATOM 252 C THR A 19 -6.383 -5.544 1.831 1.00 0.00 C ATOM 253 O THR A 19 -5.415 -5.427 1.075 1.00 0.00 O ATOM 254 CB THR A 19 -7.824 -7.406 0.997 1.00 0.00 C ATOM 255 OG1 THR A 19 -6.735 -7.806 0.165 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.128 -7.780 0.309 1.00 0.00 C ATOM 0 H THR A 19 -7.503 -5.368 -0.732 1.00 0.00 H new ATOM 0 HA THR A 19 -8.523 -5.635 2.011 1.00 0.00 H new ATOM 0 HB THR A 19 -7.766 -7.919 1.957 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.946 -8.663 -0.261 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.147 -8.854 0.124 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.968 -7.507 0.948 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.205 -7.247 -0.639 1.00 0.00 H new ATOM 264 N LYS A 20 -6.267 -5.599 3.157 1.00 0.00 N ATOM 265 CA LYS A 20 -4.961 -5.538 3.807 1.00 0.00 C ATOM 266 C LYS A 20 -4.104 -6.656 3.277 1.00 0.00 C ATOM 267 O LYS A 20 -2.880 -6.561 3.203 1.00 0.00 O ATOM 268 CB LYS A 20 -5.081 -5.698 5.316 1.00 0.00 C ATOM 269 CG LYS A 20 -5.724 -4.524 6.000 1.00 0.00 C ATOM 270 CD LYS A 20 -5.780 -4.731 7.500 1.00 0.00 C ATOM 271 CE LYS A 20 -6.410 -3.551 8.217 1.00 0.00 C ATOM 272 NZ LYS A 20 -6.439 -3.760 9.688 1.00 0.00 N ATOM 0 H LYS A 20 -7.056 -5.685 3.798 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.519 -4.564 3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.661 -6.595 5.532 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.087 -5.852 5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.163 -3.617 5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.732 -4.380 5.612 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.350 -5.634 7.720 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.771 -4.890 7.881 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.850 -2.644 7.988 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.425 -3.400 7.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.480 -2.839 10.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.277 -4.321 9.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.580 -4.267 9.984 1.00 0.00 H new ATOM 282 N ALA A 21 -4.785 -7.744 2.987 1.00 0.00 N ATOM 283 CA ALA A 21 -4.160 -8.952 2.543 1.00 0.00 C ATOM 284 C ALA A 21 -3.324 -8.724 1.280 1.00 0.00 C ATOM 285 O ALA A 21 -2.183 -9.185 1.193 1.00 0.00 O ATOM 286 CB ALA A 21 -5.231 -10.004 2.310 1.00 0.00 C ATOM 0 H ALA A 21 -5.801 -7.806 3.057 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.472 -9.299 3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.765 -10.929 1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.769 -10.188 3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.929 -9.651 1.551 1.00 0.00 H new ATOM 292 N ASN A 22 -3.872 -7.971 0.324 1.00 0.00 N ATOM 293 CA ASN A 22 -3.133 -7.646 -0.899 1.00 0.00 C ATOM 294 C ASN A 22 -1.942 -6.754 -0.579 1.00 0.00 C ATOM 295 O ASN A 22 -0.863 -6.917 -1.147 1.00 0.00 O ATOM 296 CB ASN A 22 -4.003 -6.949 -1.953 1.00 0.00 C ATOM 297 CG ASN A 22 -5.167 -7.789 -2.444 1.00 0.00 C ATOM 298 OD1 ASN A 22 -5.002 -8.944 -2.826 1.00 0.00 O ATOM 299 ND2 ASN A 22 -6.344 -7.187 -2.491 1.00 0.00 N ATOM 0 H ASN A 22 -4.812 -7.579 0.370 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.798 -8.596 -1.314 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.390 -6.020 -1.534 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.378 -6.679 -2.804 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.157 -7.684 -2.855 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.439 -6.226 -2.163 1.00 0.00 H new ATOM 305 N CYS A 23 -2.153 -5.797 0.315 1.00 0.00 N ATOM 306 CA CYS A 23 -1.109 -4.854 0.702 1.00 0.00 C ATOM 307 C CYS A 23 0.082 -5.588 1.324 1.00 0.00 C ATOM 308 O CYS A 23 1.238 -5.227 1.092 1.00 0.00 O ATOM 309 CB CYS A 23 -1.667 -3.813 1.680 1.00 0.00 C ATOM 310 SG CYS A 23 -0.479 -2.543 2.174 1.00 0.00 S ATOM 0 H CYS A 23 -3.044 -5.652 0.789 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.762 -4.340 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.530 -3.328 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.025 -4.326 2.573 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.048 -1.713 2.997 1.00 0.00 H new ATOM 315 N ALA A 24 -0.210 -6.607 2.129 1.00 0.00 N ATOM 316 CA ALA A 24 0.829 -7.375 2.807 1.00 0.00 C ATOM 317 C ALA A 24 1.810 -8.002 1.816 1.00 0.00 C ATOM 318 O ALA A 24 3.022 -7.874 1.971 1.00 0.00 O ATOM 319 CB ALA A 24 0.198 -8.451 3.675 1.00 0.00 C ATOM 0 H ALA A 24 -1.160 -6.920 2.327 1.00 0.00 H new ATOM 0 HA ALA A 24 1.393 -6.687 3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.981 -9.019 4.177 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.447 -7.985 4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.393 -9.121 3.051 1.00 0.00 H new ATOM 325 N ARG A 25 1.283 -8.669 0.795 1.00 0.00 N ATOM 326 CA ARG A 25 2.125 -9.303 -0.220 1.00 0.00 C ATOM 327 C ARG A 25 2.817 -8.245 -1.084 1.00 0.00 C ATOM 328 O ARG A 25 3.951 -8.428 -1.524 1.00 0.00 O ATOM 329 CB ARG A 25 1.313 -10.277 -1.080 1.00 0.00 C ATOM 330 CG ARG A 25 0.230 -9.622 -1.914 1.00 0.00 C ATOM 331 CD ARG A 25 -0.617 -10.655 -2.628 1.00 0.00 C ATOM 332 NE ARG A 25 -1.601 -10.040 -3.512 1.00 0.00 N ATOM 333 CZ ARG A 25 -2.527 -10.724 -4.179 1.00 0.00 C ATOM 334 NH1 ARG A 25 -2.692 -12.020 -3.956 1.00 0.00 N ATOM 335 NH2 ARG A 25 -3.316 -10.102 -5.041 1.00 0.00 N ATOM 0 H ARG A 25 0.281 -8.786 0.646 1.00 0.00 H new ATOM 0 HA ARG A 25 2.897 -9.880 0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.993 -10.811 -1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.854 -11.021 -0.429 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.404 -9.009 -1.274 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.685 -8.954 -2.645 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.028 -11.315 -3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.129 -11.275 -1.892 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.578 -9.027 -3.625 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.108 -12.498 -3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.403 -12.539 -4.470 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.214 -9.099 -5.194 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.026 -10.626 -5.553 1.00 0.00 H new ATOM 346 N HIS A 26 2.146 -7.113 -1.257 1.00 0.00 N ATOM 347 CA HIS A 26 2.698 -5.969 -1.983 1.00 0.00 C ATOM 348 C HIS A 26 3.985 -5.456 -1.328 1.00 0.00 C ATOM 349 O HIS A 26 4.889 -4.983 -2.014 1.00 0.00 O ATOM 350 CB HIS A 26 1.653 -4.840 -2.014 1.00 0.00 C ATOM 351 CG HIS A 26 2.193 -3.507 -2.446 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.557 -3.176 -3.735 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.506 -2.434 -1.683 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.074 -1.930 -3.703 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.058 -1.444 -2.473 1.00 0.00 N ATOM 0 H HIS A 26 1.203 -6.959 -0.899 1.00 0.00 H new ATOM 0 HA HIS A 26 2.941 -6.290 -2.996 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.846 -5.127 -2.688 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.217 -4.737 -1.020 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.454 -3.765 -4.561 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.348 -2.362 -0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.450 -1.401 -4.566 1.00 0.00 H new ATOM 362 N LEU A 27 3.964 -5.385 -0.001 1.00 0.00 N ATOM 363 CA LEU A 27 5.017 -4.728 0.777 1.00 0.00 C ATOM 364 C LEU A 27 6.433 -5.167 0.376 1.00 0.00 C ATOM 365 O LEU A 27 7.380 -4.387 0.501 1.00 0.00 O ATOM 366 CB LEU A 27 4.791 -4.989 2.268 1.00 0.00 C ATOM 367 CG LEU A 27 5.741 -4.248 3.208 1.00 0.00 C ATOM 368 CD1 LEU A 27 5.581 -2.745 3.051 1.00 0.00 C ATOM 369 CD2 LEU A 27 5.500 -4.664 4.651 1.00 0.00 C ATOM 0 H LEU A 27 3.217 -5.781 0.569 1.00 0.00 H new ATOM 0 HA LEU A 27 4.952 -3.661 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.767 -4.711 2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.885 -6.059 2.452 1.00 0.00 H new ATOM 0 HG LEU A 27 6.764 -4.514 2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.265 -2.234 3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.807 -2.460 2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.556 -2.461 3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.186 -4.125 5.304 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.473 -4.429 4.931 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.668 -5.736 4.753 1.00 0.00 H new ATOM 380 N LYS A 28 6.579 -6.429 -0.020 1.00 0.00 N ATOM 381 CA LYS A 28 7.891 -7.008 -0.343 1.00 0.00 C ATOM 382 C LYS A 28 8.691 -6.150 -1.335 1.00 0.00 C ATOM 383 O LYS A 28 9.923 -6.157 -1.313 1.00 0.00 O ATOM 384 CB LYS A 28 7.736 -8.431 -0.897 1.00 0.00 C ATOM 385 CG LYS A 28 6.968 -8.513 -2.208 1.00 0.00 C ATOM 386 CD LYS A 28 6.889 -9.944 -2.716 1.00 0.00 C ATOM 387 CE LYS A 28 6.157 -10.028 -4.045 1.00 0.00 C ATOM 388 NZ LYS A 28 4.752 -9.550 -3.944 1.00 0.00 N ATOM 0 H LYS A 28 5.801 -7.079 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 28 8.452 -7.038 0.591 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.727 -8.861 -1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.228 -9.045 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.961 -8.119 -2.067 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.454 -7.886 -2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.896 -10.346 -2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.378 -10.564 -1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.688 -9.434 -4.789 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.164 -11.060 -4.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.108 -10.291 -4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.530 -9.331 -2.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.634 -8.693 -4.522 1.00 0.00 H new ATOM 398 N VAL A 29 8.001 -5.447 -2.230 1.00 0.00 N ATOM 399 CA VAL A 29 8.682 -4.634 -3.234 1.00 0.00 C ATOM 400 C VAL A 29 9.533 -3.542 -2.576 1.00 0.00 C ATOM 401 O VAL A 29 10.638 -3.248 -3.026 1.00 0.00 O ATOM 402 CB VAL A 29 7.698 -3.997 -4.248 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.922 -5.076 -4.984 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.744 -3.024 -3.571 1.00 0.00 C ATOM 0 H VAL A 29 6.983 -5.423 -2.281 1.00 0.00 H new ATOM 0 HA VAL A 29 9.334 -5.311 -3.786 1.00 0.00 H new ATOM 0 HB VAL A 29 8.288 -3.432 -4.969 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.236 -4.612 -5.692 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.617 -5.721 -5.522 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.356 -5.671 -4.267 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.070 -2.598 -4.315 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.163 -3.551 -2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.315 -2.224 -3.098 1.00 0.00 H new ATOM 414 N HIS A 30 9.017 -2.947 -1.506 1.00 0.00 N ATOM 415 CA HIS A 30 9.732 -1.889 -0.796 1.00 0.00 C ATOM 416 C HIS A 30 10.816 -2.464 0.122 1.00 0.00 C ATOM 417 O HIS A 30 10.978 -2.008 1.255 1.00 0.00 O ATOM 418 CB HIS A 30 8.761 -1.043 0.036 1.00 0.00 C ATOM 419 CG HIS A 30 7.651 -0.408 -0.748 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.827 0.527 -1.751 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.314 -0.584 -0.640 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.608 0.878 -2.204 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.661 0.228 -1.555 1.00 0.00 N ATOM 0 H HIS A 30 8.106 -3.178 -1.110 1.00 0.00 H new ATOM 0 HA HIS A 30 10.209 -1.261 -1.548 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.325 -1.673 0.812 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.325 -0.259 0.541 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.720 0.887 -2.088 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.829 -1.255 0.053 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.430 1.595 -2.992 1.00 0.00 H new ATOM 430 N THR A 31 11.585 -3.422 -0.383 1.00 0.00 N ATOM 431 CA THR A 31 12.686 -4.002 0.379 1.00 0.00 C ATOM 432 C THR A 31 13.504 -4.973 -0.478 1.00 0.00 C ATOM 433 O THR A 31 14.734 -4.900 -0.491 1.00 0.00 O ATOM 434 CB THR A 31 12.196 -4.701 1.684 1.00 0.00 C ATOM 435 OG1 THR A 31 13.301 -5.280 2.394 1.00 0.00 O ATOM 436 CG2 THR A 31 11.163 -5.781 1.405 1.00 0.00 C ATOM 0 H THR A 31 11.467 -3.814 -1.317 1.00 0.00 H new ATOM 0 HA THR A 31 13.332 -3.175 0.675 1.00 0.00 H new ATOM 0 HB THR A 31 11.727 -3.929 2.294 1.00 0.00 H new ATOM 0 HG1 THR A 31 12.975 -5.713 3.211 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.852 -6.239 2.344 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.297 -5.338 0.913 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.598 -6.542 0.757 1.00 0.00 H new ATOM 444 N ASP A 32 12.840 -5.869 -1.206 1.00 0.00 N ATOM 445 CA ASP A 32 13.554 -6.812 -2.064 1.00 0.00 C ATOM 446 C ASP A 32 13.956 -6.154 -3.377 1.00 0.00 C ATOM 447 O ASP A 32 15.133 -6.111 -3.733 1.00 0.00 O ATOM 448 CB ASP A 32 12.703 -8.048 -2.363 1.00 0.00 C ATOM 449 CG ASP A 32 12.343 -8.842 -1.126 1.00 0.00 C ATOM 450 OD1 ASP A 32 13.264 -9.291 -0.407 1.00 0.00 O ATOM 451 OD2 ASP A 32 11.140 -9.050 -0.880 1.00 0.00 O ATOM 0 H ASP A 32 11.824 -5.962 -1.220 1.00 0.00 H new ATOM 0 HA ASP A 32 14.449 -7.121 -1.525 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.787 -7.737 -2.865 1.00 0.00 H new ATOM 0 HB3 ASP A 32 13.243 -8.693 -3.056 1.00 0.00 H new ATOM 455 N THR A 33 12.961 -5.645 -4.090 1.00 0.00 N ATOM 456 CA THR A 33 13.172 -4.986 -5.368 1.00 0.00 C ATOM 457 C THR A 33 11.938 -4.166 -5.718 1.00 0.00 C ATOM 458 O THR A 33 10.813 -4.593 -5.460 1.00 0.00 O ATOM 459 CB THR A 33 13.477 -6.002 -6.496 1.00 0.00 C ATOM 460 OG1 THR A 33 13.683 -5.319 -7.741 1.00 0.00 O ATOM 461 CG2 THR A 33 12.353 -7.019 -6.656 1.00 0.00 C ATOM 0 H THR A 33 11.985 -5.678 -3.797 1.00 0.00 H new ATOM 0 HA THR A 33 14.040 -4.333 -5.278 1.00 0.00 H new ATOM 0 HB THR A 33 14.385 -6.536 -6.216 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.877 -5.973 -8.445 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.603 -7.715 -7.457 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.225 -7.569 -5.724 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.426 -6.501 -6.902 1.00 0.00 H new ATOM 469 N LEU A 34 12.150 -2.955 -6.197 1.00 0.00 N ATOM 470 CA LEU A 34 11.051 -2.042 -6.442 1.00 0.00 C ATOM 471 C LEU A 34 11.208 -1.363 -7.789 1.00 0.00 C ATOM 472 O LEU A 34 12.323 -1.083 -8.236 1.00 0.00 O ATOM 473 CB LEU A 34 10.944 -0.977 -5.337 1.00 0.00 C ATOM 474 CG LEU A 34 12.102 0.034 -5.239 1.00 0.00 C ATOM 475 CD1 LEU A 34 11.778 1.095 -4.205 1.00 0.00 C ATOM 476 CD2 LEU A 34 13.416 -0.643 -4.876 1.00 0.00 C ATOM 0 H LEU A 34 13.072 -2.581 -6.424 1.00 0.00 H new ATOM 0 HA LEU A 34 10.135 -2.632 -6.441 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.018 -0.421 -5.488 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.856 -1.488 -4.378 1.00 0.00 H new ATOM 0 HG LEU A 34 12.219 0.494 -6.220 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.602 1.806 -4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.868 1.620 -4.495 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.631 0.623 -3.233 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.207 0.105 -4.817 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.315 -1.141 -3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.669 -1.379 -5.639 1.00 0.00 H new ATOM 487 N SER A 35 10.084 -1.122 -8.434 1.00 0.00 N ATOM 488 CA SER A 35 10.054 -0.497 -9.738 1.00 0.00 C ATOM 489 C SER A 35 8.667 0.072 -9.986 1.00 0.00 C ATOM 490 O SER A 35 7.716 -0.394 -9.323 1.00 0.00 O ATOM 491 CB SER A 35 10.432 -1.518 -10.821 1.00 0.00 C ATOM 492 OG SER A 35 9.618 -2.680 -10.737 1.00 0.00 O ATOM 493 OXT SER A 35 8.535 0.997 -10.812 1.00 0.00 O ATOM 0 H SER A 35 9.162 -1.356 -8.065 1.00 0.00 H new ATOM 0 HA SER A 35 10.780 0.315 -9.775 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.323 -1.065 -11.806 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.480 -1.796 -10.712 1.00 0.00 H new ATOM 0 HG SER A 35 9.878 -3.313 -11.438 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.715 0.329 -1.874 1.00 0.00 ZN