USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 272 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 27 HIS HE2 : A 27 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -134:sc= -0.234 (180deg=-1.52!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -146:sc= -0.0115 (180deg=-0.428) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.419 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -51:sc= -0.0446 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc=-0.00485 X(o=-0.0048,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.977 11.988 1.790 1.00 1.00 N ATOM 2 CA GLY A 1 -8.498 12.452 0.458 1.00 1.00 C ATOM 3 C GLY A 1 -7.374 13.462 0.565 1.00 1.00 C ATOM 4 O GLY A 1 -7.201 14.100 1.604 1.00 1.00 O ATOM 0 H1 GLY A 1 -9.073 10.952 1.783 1.00 1.00 H new ATOM 0 H2 GLY A 1 -8.293 12.268 2.522 1.00 1.00 H new ATOM 0 H3 GLY A 1 -9.900 12.420 1.997 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -8.157 11.594 -0.121 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -9.330 12.896 -0.089 1.00 1.00 H new ATOM 10 N SER A 2 -6.607 13.610 -0.512 1.00 1.00 N ATOM 11 CA SER A 2 -5.491 14.549 -0.540 1.00 1.00 C ATOM 12 C SER A 2 -4.374 14.098 0.397 1.00 1.00 C ATOM 13 O SER A 2 -3.305 13.686 -0.051 1.00 1.00 O ATOM 14 CB SER A 2 -5.962 15.954 -0.153 1.00 1.00 C ATOM 15 OG SER A 2 -5.355 16.939 -0.971 1.00 1.00 O ATOM 0 H SER A 2 -6.739 13.089 -1.379 1.00 1.00 H new ATOM 0 HA SER A 2 -5.100 14.574 -1.557 1.00 1.00 H new ATOM 0 HB2 SER A 2 -7.046 16.016 -0.247 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.721 16.146 0.893 1.00 1.00 H new ATOM 0 HG SER A 2 -5.673 17.827 -0.705 1.00 1.00 H new ATOM 21 N LEU A 3 -4.630 14.180 1.698 1.00 1.00 N ATOM 22 CA LEU A 3 -3.646 13.779 2.697 1.00 1.00 C ATOM 23 C LEU A 3 -4.292 12.938 3.793 1.00 1.00 C ATOM 24 O LEU A 3 -5.504 12.726 3.791 1.00 1.00 O ATOM 25 CB LEU A 3 -2.980 15.014 3.312 1.00 1.00 C ATOM 26 CG LEU A 3 -3.948 16.095 3.796 1.00 1.00 C ATOM 27 CD1 LEU A 3 -3.414 16.764 5.054 1.00 1.00 C ATOM 28 CD2 LEU A 3 -4.185 17.126 2.703 1.00 1.00 C ATOM 0 H LEU A 3 -5.510 14.520 2.085 1.00 1.00 H new ATOM 0 HA LEU A 3 -2.888 13.174 2.200 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -2.364 14.696 4.153 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -2.309 15.452 2.573 1.00 1.00 H new ATOM 0 HG LEU A 3 -4.901 15.622 4.036 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -4.115 17.530 5.384 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -3.295 16.018 5.840 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -2.449 17.223 4.840 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -4.876 17.887 3.065 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -3.238 17.594 2.433 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -4.611 16.636 1.827 1.00 1.00 H new ATOM 40 N LEU A 4 -3.474 12.464 4.728 1.00 1.00 N ATOM 41 CA LEU A 4 -3.964 11.646 5.833 1.00 1.00 C ATOM 42 C LEU A 4 -4.532 10.323 5.324 1.00 1.00 C ATOM 43 O LEU A 4 -3.873 9.287 5.392 1.00 1.00 O ATOM 44 CB LEU A 4 -5.029 12.407 6.628 1.00 1.00 C ATOM 45 CG LEU A 4 -4.538 13.029 7.936 1.00 1.00 C ATOM 46 CD1 LEU A 4 -3.919 11.968 8.832 1.00 1.00 C ATOM 47 CD2 LEU A 4 -3.538 14.140 7.654 1.00 1.00 C ATOM 0 H LEU A 4 -2.468 12.632 4.743 1.00 1.00 H new ATOM 0 HA LEU A 4 -3.123 11.426 6.490 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -5.436 13.198 5.997 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -5.849 11.725 6.853 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.394 13.460 8.456 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.575 12.429 9.758 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -4.664 11.205 9.061 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -3.074 11.508 8.320 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.199 14.572 8.596 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -2.684 13.732 7.113 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -4.014 14.913 7.051 1.00 1.00 H new ATOM 59 N LYS A 5 -5.759 10.368 4.815 1.00 1.00 N ATOM 60 CA LYS A 5 -6.414 9.172 4.296 1.00 1.00 C ATOM 61 C LYS A 5 -5.789 8.738 2.972 1.00 1.00 C ATOM 62 O LYS A 5 -5.373 9.573 2.170 1.00 1.00 O ATOM 63 CB LYS A 5 -7.911 9.427 4.107 1.00 1.00 C ATOM 64 CG LYS A 5 -8.673 9.576 5.413 1.00 1.00 C ATOM 65 CD LYS A 5 -10.089 9.038 5.296 1.00 1.00 C ATOM 66 CE LYS A 5 -10.149 7.553 5.619 1.00 1.00 C ATOM 67 NZ LYS A 5 -11.437 7.176 6.262 1.00 1.00 N ATOM 0 H LYS A 5 -6.319 11.218 4.751 1.00 1.00 H new ATOM 0 HA LYS A 5 -6.277 8.370 5.021 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -8.045 10.331 3.513 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -8.342 8.604 3.537 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -8.145 9.046 6.206 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -8.705 10.627 5.699 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -10.745 9.586 5.973 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -10.461 9.207 4.286 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -10.018 6.977 4.703 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -9.323 7.292 6.280 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -11.438 6.156 6.466 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -11.551 7.707 7.149 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -12.224 7.401 5.621 1.00 1.00 H new ATOM 81 N PRO A 6 -5.713 7.418 2.725 1.00 1.00 N ATOM 82 CA PRO A 6 -5.134 6.879 1.489 1.00 1.00 C ATOM 83 C PRO A 6 -5.762 7.493 0.242 1.00 1.00 C ATOM 84 O PRO A 6 -6.986 7.530 0.106 1.00 1.00 O ATOM 85 CB PRO A 6 -5.452 5.383 1.566 1.00 1.00 C ATOM 86 CG PRO A 6 -5.602 5.102 3.021 1.00 1.00 C ATOM 87 CD PRO A 6 -6.185 6.348 3.625 1.00 1.00 C ATOM 0 HA PRO A 6 -4.069 7.097 1.410 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -6.365 5.144 1.020 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -4.653 4.785 1.128 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -6.255 4.245 3.188 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -4.640 4.862 3.473 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -7.274 6.305 3.662 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -5.837 6.500 4.647 1.00 1.00 H new ATOM 95 N ALA A 7 -4.919 7.972 -0.664 1.00 1.00 N ATOM 96 CA ALA A 7 -5.392 8.585 -1.900 1.00 1.00 C ATOM 97 C ALA A 7 -5.704 7.527 -2.954 1.00 1.00 C ATOM 98 O ALA A 7 -6.767 7.552 -3.574 1.00 1.00 O ATOM 99 CB ALA A 7 -4.360 9.570 -2.428 1.00 1.00 C ATOM 0 H ALA A 7 -3.904 7.948 -0.567 1.00 1.00 H new ATOM 0 HA ALA A 7 -6.314 9.123 -1.680 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -4.726 10.020 -3.351 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -4.189 10.350 -1.686 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -3.425 9.046 -2.626 1.00 1.00 H new ATOM 105 N ARG A 8 -4.772 6.601 -3.151 1.00 1.00 N ATOM 106 CA ARG A 8 -4.950 5.536 -4.131 1.00 1.00 C ATOM 107 C ARG A 8 -4.562 4.183 -3.543 1.00 1.00 C ATOM 108 O ARG A 8 -4.064 4.102 -2.419 1.00 1.00 O ATOM 109 CB ARG A 8 -4.113 5.819 -5.380 1.00 1.00 C ATOM 110 CG ARG A 8 -4.657 6.957 -6.231 1.00 1.00 C ATOM 111 CD ARG A 8 -3.538 7.837 -6.766 1.00 1.00 C ATOM 112 NE ARG A 8 -2.949 7.291 -7.988 1.00 1.00 N ATOM 113 CZ ARG A 8 -3.499 7.412 -9.194 1.00 1.00 C ATOM 114 NH1 ARG A 8 -4.652 8.052 -9.345 1.00 1.00 N ATOM 115 NH2 ARG A 8 -2.896 6.889 -10.252 1.00 1.00 N ATOM 0 H ARG A 8 -3.887 6.566 -2.646 1.00 1.00 H new ATOM 0 HA ARG A 8 -6.004 5.504 -4.406 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -3.093 6.057 -5.078 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -4.063 4.915 -5.986 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -5.230 6.548 -7.064 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -5.344 7.560 -5.637 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -3.926 8.836 -6.965 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -2.764 7.942 -6.006 1.00 1.00 H new ATOM 0 HE ARG A 8 -2.065 6.788 -7.912 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -5.122 8.455 -8.534 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -5.068 8.141 -10.272 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -2.011 6.394 -10.142 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -3.317 6.981 -11.176 1.00 1.00 H new ATOM 129 N PHE A 9 -4.793 3.123 -4.310 1.00 1.00 N ATOM 130 CA PHE A 9 -4.467 1.771 -3.869 1.00 1.00 C ATOM 131 C PHE A 9 -3.611 1.056 -4.910 1.00 1.00 C ATOM 132 O PHE A 9 -4.099 0.204 -5.653 1.00 1.00 O ATOM 133 CB PHE A 9 -5.747 0.974 -3.608 1.00 1.00 C ATOM 134 CG PHE A 9 -6.726 1.017 -4.747 1.00 1.00 C ATOM 135 CD1 PHE A 9 -7.432 2.176 -5.027 1.00 1.00 C ATOM 136 CD2 PHE A 9 -6.940 -0.102 -5.536 1.00 1.00 C ATOM 137 CE1 PHE A 9 -8.333 2.219 -6.075 1.00 1.00 C ATOM 138 CE2 PHE A 9 -7.840 -0.065 -6.585 1.00 1.00 C ATOM 139 CZ PHE A 9 -8.538 1.096 -6.854 1.00 1.00 C ATOM 0 H PHE A 9 -5.205 3.174 -5.242 1.00 1.00 H new ATOM 0 HA PHE A 9 -3.899 1.843 -2.942 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.484 -0.064 -3.406 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.229 1.361 -2.711 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -7.277 3.056 -4.420 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -6.398 -1.013 -5.329 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.876 3.129 -6.285 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -7.997 -0.943 -7.194 1.00 1.00 H new ATOM 0 HZ PHE A 9 -9.243 1.126 -7.672 1.00 1.00 H new ATOM 149 N MET A 10 -2.331 1.409 -4.958 1.00 1.00 N ATOM 150 CA MET A 10 -1.403 0.807 -5.904 1.00 1.00 C ATOM 151 C MET A 10 0.036 1.116 -5.510 1.00 1.00 C ATOM 152 O MET A 10 0.400 2.274 -5.306 1.00 1.00 O ATOM 153 CB MET A 10 -1.680 1.321 -7.319 1.00 1.00 C ATOM 154 CG MET A 10 -0.740 0.752 -8.369 1.00 1.00 C ATOM 155 SD MET A 10 -0.927 1.552 -9.973 1.00 1.00 S ATOM 156 CE MET A 10 0.053 0.469 -11.008 1.00 1.00 C ATOM 0 H MET A 10 -1.913 2.112 -4.349 1.00 1.00 H new ATOM 0 HA MET A 10 -1.546 -0.273 -5.886 1.00 1.00 H new ATOM 0 HB2 MET A 10 -2.706 1.075 -7.591 1.00 1.00 H new ATOM 0 HB3 MET A 10 -1.601 2.408 -7.323 1.00 1.00 H new ATOM 0 HG2 MET A 10 0.289 0.864 -8.029 1.00 1.00 H new ATOM 0 HG3 MET A 10 -0.925 -0.317 -8.476 1.00 1.00 H new ATOM 0 HE1 MET A 10 0.538 1.054 -11.790 1.00 1.00 H new ATOM 0 HE2 MET A 10 0.812 -0.025 -10.401 1.00 1.00 H new ATOM 0 HE3 MET A 10 -0.593 -0.282 -11.464 1.00 1.00 H new ATOM 166 N CYS A 11 0.850 0.075 -5.405 1.00 1.00 N ATOM 167 CA CYS A 11 2.253 0.242 -5.035 1.00 1.00 C ATOM 168 C CYS A 11 3.100 0.569 -6.260 1.00 1.00 C ATOM 169 O CYS A 11 3.680 -0.320 -6.885 1.00 1.00 O ATOM 170 CB CYS A 11 2.790 -1.021 -4.352 1.00 1.00 C ATOM 171 SG CYS A 11 4.117 -0.698 -3.143 1.00 1.00 S ATOM 0 H CYS A 11 0.567 -0.891 -5.569 1.00 1.00 H new ATOM 0 HA CYS A 11 2.316 1.073 -4.333 1.00 1.00 H new ATOM 0 HB2 CYS A 11 1.967 -1.527 -3.847 1.00 1.00 H new ATOM 0 HB3 CYS A 11 3.165 -1.704 -5.115 1.00 1.00 H new ATOM 176 N LEU A 12 3.168 1.855 -6.596 1.00 1.00 N ATOM 177 CA LEU A 12 3.946 2.309 -7.747 1.00 1.00 C ATOM 178 C LEU A 12 5.400 1.844 -7.650 1.00 1.00 C ATOM 179 O LEU A 12 5.960 1.340 -8.624 1.00 1.00 O ATOM 180 CB LEU A 12 3.894 3.836 -7.871 1.00 1.00 C ATOM 181 CG LEU A 12 2.562 4.480 -7.468 1.00 1.00 C ATOM 182 CD1 LEU A 12 2.678 5.149 -6.104 1.00 1.00 C ATOM 183 CD2 LEU A 12 2.117 5.485 -8.521 1.00 1.00 C ATOM 0 H LEU A 12 2.694 2.602 -6.088 1.00 1.00 H new ATOM 0 HA LEU A 12 3.501 1.867 -8.639 1.00 1.00 H new ATOM 0 HB2 LEU A 12 4.686 4.262 -7.255 1.00 1.00 H new ATOM 0 HB3 LEU A 12 4.113 4.108 -8.904 1.00 1.00 H new ATOM 0 HG LEU A 12 1.808 3.695 -7.399 1.00 1.00 H new ATOM 0 HD11 LEU A 12 1.722 5.600 -5.837 1.00 1.00 H new ATOM 0 HD12 LEU A 12 2.950 4.405 -5.356 1.00 1.00 H new ATOM 0 HD13 LEU A 12 3.445 5.922 -6.142 1.00 1.00 H new ATOM 0 HD21 LEU A 12 1.170 5.933 -8.219 1.00 1.00 H new ATOM 0 HD22 LEU A 12 2.872 6.265 -8.621 1.00 1.00 H new ATOM 0 HD23 LEU A 12 1.990 4.978 -9.477 1.00 1.00 H new ATOM 195 N PRO A 13 6.034 2.000 -6.471 1.00 1.00 N ATOM 196 CA PRO A 13 7.428 1.584 -6.267 1.00 1.00 C ATOM 197 C PRO A 13 7.649 0.109 -6.594 1.00 1.00 C ATOM 198 O PRO A 13 8.783 -0.333 -6.773 1.00 1.00 O ATOM 199 CB PRO A 13 7.667 1.838 -4.775 1.00 1.00 C ATOM 200 CG PRO A 13 6.653 2.860 -4.393 1.00 1.00 C ATOM 201 CD PRO A 13 5.451 2.587 -5.251 1.00 1.00 C ATOM 0 HA PRO A 13 8.110 2.128 -6.920 1.00 1.00 H new ATOM 0 HB2 PRO A 13 7.545 0.924 -4.194 1.00 1.00 H new ATOM 0 HB3 PRO A 13 8.679 2.199 -4.593 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.403 2.786 -3.335 1.00 1.00 H new ATOM 0 HG3 PRO A 13 7.032 3.868 -4.561 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.757 1.900 -4.766 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.896 3.500 -5.469 1.00 1.00 H new ATOM 209 N CYS A 14 6.557 -0.647 -6.676 1.00 1.00 N ATOM 210 CA CYS A 14 6.625 -2.063 -6.987 1.00 1.00 C ATOM 211 C CYS A 14 6.009 -2.329 -8.353 1.00 1.00 C ATOM 212 O CYS A 14 6.375 -3.285 -9.036 1.00 1.00 O ATOM 213 CB CYS A 14 5.885 -2.865 -5.918 1.00 1.00 C ATOM 214 SG CYS A 14 6.822 -3.090 -4.372 1.00 1.00 S ATOM 0 H CYS A 14 5.611 -0.295 -6.529 1.00 1.00 H new ATOM 0 HA CYS A 14 7.670 -2.371 -7.005 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.944 -2.364 -5.690 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.634 -3.845 -6.324 1.00 1.00 H new ATOM 219 N GLY A 15 5.074 -1.469 -8.745 1.00 1.00 N ATOM 220 CA GLY A 15 4.425 -1.616 -10.022 1.00 1.00 C ATOM 221 C GLY A 15 3.394 -2.726 -10.023 1.00 1.00 C ATOM 222 O GLY A 15 3.240 -3.440 -11.014 1.00 1.00 O ATOM 0 H GLY A 15 4.758 -0.671 -8.194 1.00 1.00 H new ATOM 0 HA2 GLY A 15 3.943 -0.676 -10.292 1.00 1.00 H new ATOM 0 HA3 GLY A 15 5.175 -1.820 -10.786 1.00 1.00 H new ATOM 226 N ILE A 16 2.687 -2.869 -8.908 1.00 1.00 N ATOM 227 CA ILE A 16 1.662 -3.897 -8.778 1.00 1.00 C ATOM 228 C ILE A 16 0.414 -3.343 -8.101 1.00 1.00 C ATOM 229 O ILE A 16 0.400 -3.121 -6.890 1.00 1.00 O ATOM 230 CB ILE A 16 2.171 -5.106 -7.968 1.00 1.00 C ATOM 231 CG1 ILE A 16 3.571 -5.512 -8.428 1.00 1.00 C ATOM 232 CG2 ILE A 16 1.206 -6.275 -8.101 1.00 1.00 C ATOM 233 CD1 ILE A 16 4.256 -6.484 -7.492 1.00 1.00 C ATOM 0 H ILE A 16 2.805 -2.285 -8.080 1.00 1.00 H new ATOM 0 HA ILE A 16 1.416 -4.224 -9.788 1.00 1.00 H new ATOM 0 HB ILE A 16 2.227 -4.819 -6.918 1.00 1.00 H new ATOM 0 HG12 ILE A 16 3.503 -5.961 -9.419 1.00 1.00 H new ATOM 0 HG13 ILE A 16 4.187 -4.618 -8.524 1.00 1.00 H new ATOM 0 HG21 ILE A 16 1.578 -7.122 -7.524 1.00 1.00 H new ATOM 0 HG22 ILE A 16 0.226 -5.982 -7.725 1.00 1.00 H new ATOM 0 HG23 ILE A 16 1.122 -6.560 -9.150 1.00 1.00 H new ATOM 0 HD11 ILE A 16 5.245 -6.728 -7.881 1.00 1.00 H new ATOM 0 HD12 ILE A 16 4.356 -6.031 -6.506 1.00 1.00 H new ATOM 0 HD13 ILE A 16 3.662 -7.394 -7.414 1.00 1.00 H new ATOM 245 N ALA A 17 -0.636 -3.129 -8.887 1.00 1.00 N ATOM 246 CA ALA A 17 -1.890 -2.609 -8.356 1.00 1.00 C ATOM 247 C ALA A 17 -2.748 -3.741 -7.807 1.00 1.00 C ATOM 248 O ALA A 17 -3.071 -4.690 -8.521 1.00 1.00 O ATOM 249 CB ALA A 17 -2.646 -1.844 -9.433 1.00 1.00 C ATOM 0 H ALA A 17 -0.643 -3.307 -9.891 1.00 1.00 H new ATOM 0 HA ALA A 17 -1.661 -1.924 -7.540 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -3.580 -1.462 -9.020 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -2.037 -1.011 -9.783 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -2.864 -2.510 -10.268 1.00 1.00 H new ATOM 255 N PHE A 18 -3.102 -3.645 -6.531 1.00 1.00 N ATOM 256 CA PHE A 18 -3.903 -4.664 -5.884 1.00 1.00 C ATOM 257 C PHE A 18 -5.394 -4.436 -6.122 1.00 1.00 C ATOM 258 O PHE A 18 -5.787 -3.492 -6.805 1.00 1.00 O ATOM 259 CB PHE A 18 -3.596 -4.671 -4.393 1.00 1.00 C ATOM 260 CG PHE A 18 -2.425 -5.539 -4.031 1.00 1.00 C ATOM 261 CD1 PHE A 18 -1.136 -5.155 -4.366 1.00 1.00 C ATOM 262 CD2 PHE A 18 -2.610 -6.737 -3.359 1.00 1.00 C ATOM 263 CE1 PHE A 18 -0.053 -5.949 -4.040 1.00 1.00 C ATOM 264 CE2 PHE A 18 -1.530 -7.536 -3.031 1.00 1.00 C ATOM 265 CZ PHE A 18 -0.251 -7.142 -3.371 1.00 1.00 C ATOM 0 H PHE A 18 -2.843 -2.866 -5.926 1.00 1.00 H new ATOM 0 HA PHE A 18 -3.650 -5.633 -6.315 1.00 1.00 H new ATOM 0 HB2 PHE A 18 -3.398 -3.651 -4.065 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -4.476 -5.015 -3.850 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -0.976 -4.223 -4.888 1.00 1.00 H new ATOM 0 HD2 PHE A 18 -3.608 -7.050 -3.089 1.00 1.00 H new ATOM 0 HE1 PHE A 18 0.946 -5.638 -4.307 1.00 1.00 H new ATOM 0 HE2 PHE A 18 -1.687 -8.468 -2.509 1.00 1.00 H new ATOM 0 HZ PHE A 18 0.593 -7.765 -3.115 1.00 1.00 H new ATOM 275 N SER A 19 -6.217 -5.321 -5.567 1.00 1.00 N ATOM 276 CA SER A 19 -7.665 -5.235 -5.731 1.00 1.00 C ATOM 277 C SER A 19 -8.309 -4.302 -4.705 1.00 1.00 C ATOM 278 O SER A 19 -9.391 -3.768 -4.944 1.00 1.00 O ATOM 279 CB SER A 19 -8.291 -6.626 -5.624 1.00 1.00 C ATOM 280 OG SER A 19 -9.701 -6.545 -5.503 1.00 1.00 O ATOM 0 H SER A 19 -5.905 -6.108 -4.998 1.00 1.00 H new ATOM 0 HA SER A 19 -7.852 -4.819 -6.721 1.00 1.00 H new ATOM 0 HB2 SER A 19 -8.032 -7.213 -6.505 1.00 1.00 H new ATOM 0 HB3 SER A 19 -7.879 -7.148 -4.761 1.00 1.00 H new ATOM 0 HG SER A 19 -10.076 -7.448 -5.438 1.00 1.00 H new ATOM 286 N SER A 20 -7.655 -4.114 -3.562 1.00 1.00 N ATOM 287 CA SER A 20 -8.197 -3.254 -2.521 1.00 1.00 C ATOM 288 C SER A 20 -7.092 -2.630 -1.668 1.00 1.00 C ATOM 289 O SER A 20 -5.919 -2.976 -1.805 1.00 1.00 O ATOM 290 CB SER A 20 -9.164 -4.046 -1.637 1.00 1.00 C ATOM 291 OG SER A 20 -10.491 -3.569 -1.778 1.00 1.00 O ATOM 0 H SER A 20 -6.757 -4.542 -3.337 1.00 1.00 H new ATOM 0 HA SER A 20 -8.735 -2.441 -3.008 1.00 1.00 H new ATOM 0 HB2 SER A 20 -9.124 -5.102 -1.904 1.00 1.00 H new ATOM 0 HB3 SER A 20 -8.855 -3.969 -0.595 1.00 1.00 H new ATOM 0 HG SER A 20 -11.089 -4.092 -1.205 1.00 1.00 H new ATOM 297 N PRO A 21 -7.460 -1.691 -0.772 1.00 1.00 N ATOM 298 CA PRO A 21 -6.500 -1.012 0.105 1.00 1.00 C ATOM 299 C PRO A 21 -5.978 -1.920 1.215 1.00 1.00 C ATOM 300 O PRO A 21 -4.787 -1.916 1.525 1.00 1.00 O ATOM 301 CB PRO A 21 -7.313 0.140 0.696 1.00 1.00 C ATOM 302 CG PRO A 21 -8.723 -0.335 0.663 1.00 1.00 C ATOM 303 CD PRO A 21 -8.841 -1.216 -0.551 1.00 1.00 C ATOM 0 HA PRO A 21 -5.611 -0.692 -0.438 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -6.996 0.367 1.714 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -7.189 1.052 0.112 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -8.969 -0.887 1.570 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -9.415 0.505 0.603 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -9.527 -2.045 -0.379 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -9.217 -0.664 -1.412 1.00 1.00 H new ATOM 311 N SER A 22 -6.876 -2.700 1.813 1.00 1.00 N ATOM 312 CA SER A 22 -6.499 -3.614 2.887 1.00 1.00 C ATOM 313 C SER A 22 -5.396 -4.559 2.428 1.00 1.00 C ATOM 314 O SER A 22 -4.494 -4.894 3.195 1.00 1.00 O ATOM 315 CB SER A 22 -7.715 -4.417 3.354 1.00 1.00 C ATOM 316 OG SER A 22 -8.781 -3.560 3.725 1.00 1.00 O ATOM 0 H SER A 22 -7.867 -2.717 1.572 1.00 1.00 H new ATOM 0 HA SER A 22 -6.124 -3.022 3.722 1.00 1.00 H new ATOM 0 HB2 SER A 22 -8.042 -5.085 2.557 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.437 -5.044 4.201 1.00 1.00 H new ATOM 0 HG SER A 22 -9.546 -4.098 4.018 1.00 1.00 H new ATOM 322 N THR A 23 -5.467 -4.979 1.168 1.00 1.00 N ATOM 323 CA THR A 23 -4.464 -5.877 0.614 1.00 1.00 C ATOM 324 C THR A 23 -3.097 -5.208 0.627 1.00 1.00 C ATOM 325 O THR A 23 -2.080 -5.853 0.880 1.00 1.00 O ATOM 326 CB THR A 23 -4.837 -6.289 -0.810 1.00 1.00 C ATOM 327 OG1 THR A 23 -4.783 -5.176 -1.683 1.00 1.00 O ATOM 328 CG2 THR A 23 -6.222 -6.889 -0.917 1.00 1.00 C ATOM 0 H THR A 23 -6.205 -4.713 0.516 1.00 1.00 H new ATOM 0 HA THR A 23 -4.424 -6.774 1.232 1.00 1.00 H new ATOM 0 HB THR A 23 -4.108 -7.049 -1.091 1.00 1.00 H new ATOM 0 HG1 THR A 23 -5.296 -4.434 -1.300 1.00 1.00 H new ATOM 0 HG21 THR A 23 -6.422 -7.159 -1.954 1.00 1.00 H new ATOM 0 HG22 THR A 23 -6.282 -7.780 -0.292 1.00 1.00 H new ATOM 0 HG23 THR A 23 -6.961 -6.161 -0.583 1.00 1.00 H new ATOM 336 N LEU A 24 -3.086 -3.904 0.375 1.00 1.00 N ATOM 337 CA LEU A 24 -1.851 -3.139 0.381 1.00 1.00 C ATOM 338 C LEU A 24 -1.198 -3.241 1.745 1.00 1.00 C ATOM 339 O LEU A 24 0.006 -3.454 1.861 1.00 1.00 O ATOM 340 CB LEU A 24 -2.121 -1.671 0.051 1.00 1.00 C ATOM 341 CG LEU A 24 -3.228 -1.417 -0.970 1.00 1.00 C ATOM 342 CD1 LEU A 24 -3.396 0.074 -1.216 1.00 1.00 C ATOM 343 CD2 LEU A 24 -2.926 -2.144 -2.270 1.00 1.00 C ATOM 0 H LEU A 24 -3.921 -3.357 0.164 1.00 1.00 H new ATOM 0 HA LEU A 24 -1.185 -3.548 -0.379 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.376 -1.151 0.974 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.199 -1.225 -0.321 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.165 -1.804 -0.568 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.189 0.235 -1.946 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.657 0.570 -0.281 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -2.462 0.487 -1.597 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -3.724 -1.953 -2.987 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -1.980 -1.786 -2.676 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -2.857 -3.215 -2.080 1.00 1.00 H new ATOM 355 N GLU A 25 -2.015 -3.096 2.778 1.00 1.00 N ATOM 356 CA GLU A 25 -1.535 -3.182 4.148 1.00 1.00 C ATOM 357 C GLU A 25 -0.851 -4.521 4.385 1.00 1.00 C ATOM 358 O GLU A 25 0.104 -4.619 5.156 1.00 1.00 O ATOM 359 CB GLU A 25 -2.692 -2.985 5.130 1.00 1.00 C ATOM 360 CG GLU A 25 -2.293 -2.256 6.402 1.00 1.00 C ATOM 361 CD GLU A 25 -3.469 -2.006 7.325 1.00 1.00 C ATOM 362 OE1 GLU A 25 -3.903 -2.959 8.007 1.00 1.00 O ATOM 363 OE2 GLU A 25 -3.957 -0.857 7.368 1.00 1.00 O ATOM 0 H GLU A 25 -3.016 -2.918 2.692 1.00 1.00 H new ATOM 0 HA GLU A 25 -0.805 -2.389 4.314 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -3.486 -2.426 4.635 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -3.104 -3.959 5.393 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -1.540 -2.840 6.930 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -1.832 -1.303 6.141 1.00 1.00 H new ATOM 370 N ALA A 26 -1.336 -5.545 3.698 1.00 1.00 N ATOM 371 CA ALA A 26 -0.773 -6.870 3.805 1.00 1.00 C ATOM 372 C ALA A 26 0.544 -6.937 3.047 1.00 1.00 C ATOM 373 O ALA A 26 1.481 -7.625 3.453 1.00 1.00 O ATOM 374 CB ALA A 26 -1.750 -7.914 3.286 1.00 1.00 C ATOM 0 H ALA A 26 -2.126 -5.475 3.056 1.00 1.00 H new ATOM 0 HA ALA A 26 -0.582 -7.086 4.856 1.00 1.00 H new ATOM 0 HB1 ALA A 26 -1.305 -8.905 3.376 1.00 1.00 H new ATOM 0 HB2 ALA A 26 -2.669 -7.874 3.870 1.00 1.00 H new ATOM 0 HB3 ALA A 26 -1.977 -7.712 2.239 1.00 1.00 H new ATOM 380 N HIS A 27 0.604 -6.195 1.948 1.00 1.00 N ATOM 381 CA HIS A 27 1.798 -6.131 1.121 1.00 1.00 C ATOM 382 C HIS A 27 2.853 -5.295 1.826 1.00 1.00 C ATOM 383 O HIS A 27 3.988 -5.729 2.021 1.00 1.00 O ATOM 384 CB HIS A 27 1.444 -5.524 -0.240 1.00 1.00 C ATOM 385 CG HIS A 27 2.624 -5.160 -1.088 1.00 1.00 C ATOM 386 ND1 HIS A 27 3.284 -6.045 -1.912 1.00 1.00 N ATOM 387 CD2 HIS A 27 3.247 -3.966 -1.246 1.00 1.00 C ATOM 388 CE1 HIS A 27 4.267 -5.375 -2.531 1.00 1.00 C ATOM 389 NE2 HIS A 27 4.285 -4.109 -2.161 1.00 1.00 N ATOM 0 H HIS A 27 -0.170 -5.624 1.608 1.00 1.00 H new ATOM 0 HA HIS A 27 2.196 -7.133 0.961 1.00 1.00 H new ATOM 0 HB2 HIS A 27 0.824 -6.233 -0.789 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.840 -4.631 -0.079 1.00 1.00 H new ATOM 0 HD1 HIS A 27 3.064 -7.034 -2.030 1.00 1.00 H new ATOM 0 HD2 HIS A 27 2.980 -3.049 -0.741 1.00 1.00 H new ATOM 0 HE1 HIS A 27 4.954 -5.814 -3.239 1.00 1.00 H new ATOM 397 N GLN A 28 2.449 -4.101 2.229 1.00 1.00 N ATOM 398 CA GLN A 28 3.329 -3.193 2.946 1.00 1.00 C ATOM 399 C GLN A 28 3.748 -3.807 4.280 1.00 1.00 C ATOM 400 O GLN A 28 4.732 -3.385 4.889 1.00 1.00 O ATOM 401 CB GLN A 28 2.618 -1.857 3.184 1.00 1.00 C ATOM 402 CG GLN A 28 3.243 -0.691 2.437 1.00 1.00 C ATOM 403 CD GLN A 28 4.124 0.166 3.325 1.00 1.00 C ATOM 404 OE1 GLN A 28 3.632 0.995 4.091 1.00 1.00 O ATOM 405 NE2 GLN A 28 5.433 -0.029 3.227 1.00 1.00 N ATOM 0 H GLN A 28 1.510 -3.736 2.070 1.00 1.00 H new ATOM 0 HA GLN A 28 4.221 -3.019 2.345 1.00 1.00 H new ATOM 0 HB2 GLN A 28 1.575 -1.952 2.883 1.00 1.00 H new ATOM 0 HB3 GLN A 28 2.623 -1.638 4.252 1.00 1.00 H new ATOM 0 HG2 GLN A 28 3.834 -1.073 1.605 1.00 1.00 H new ATOM 0 HG3 GLN A 28 2.453 -0.073 2.010 1.00 1.00 H new ATOM 0 HE21 GLN A 28 5.798 -0.727 2.579 1.00 1.00 H new ATOM 0 HE22 GLN A 28 6.075 0.519 3.800 1.00 1.00 H new ATOM 414 N ALA A 29 2.984 -4.802 4.735 1.00 1.00 N ATOM 415 CA ALA A 29 3.263 -5.469 5.998 1.00 1.00 C ATOM 416 C ALA A 29 4.551 -6.285 5.940 1.00 1.00 C ATOM 417 O ALA A 29 5.484 -6.034 6.703 1.00 1.00 O ATOM 418 CB ALA A 29 2.092 -6.359 6.387 1.00 1.00 C ATOM 0 H ALA A 29 2.166 -5.161 4.242 1.00 1.00 H new ATOM 0 HA ALA A 29 3.400 -4.698 6.756 1.00 1.00 H new ATOM 0 HB1 ALA A 29 2.310 -6.854 7.333 1.00 1.00 H new ATOM 0 HB2 ALA A 29 1.193 -5.752 6.494 1.00 1.00 H new ATOM 0 HB3 ALA A 29 1.933 -7.110 5.613 1.00 1.00 H new ATOM 424 N TYR A 30 4.595 -7.275 5.051 1.00 1.00 N ATOM 425 CA TYR A 30 5.771 -8.128 4.937 1.00 1.00 C ATOM 426 C TYR A 30 6.113 -8.461 3.485 1.00 1.00 C ATOM 427 O TYR A 30 6.971 -9.305 3.228 1.00 1.00 O ATOM 428 CB TYR A 30 5.540 -9.421 5.714 1.00 1.00 C ATOM 429 CG TYR A 30 5.751 -9.281 7.204 1.00 1.00 C ATOM 430 CD1 TYR A 30 6.999 -8.957 7.723 1.00 1.00 C ATOM 431 CD2 TYR A 30 4.700 -9.471 8.094 1.00 1.00 C ATOM 432 CE1 TYR A 30 7.194 -8.827 9.085 1.00 1.00 C ATOM 433 CE2 TYR A 30 4.887 -9.343 9.457 1.00 1.00 C ATOM 434 CZ TYR A 30 6.136 -9.021 9.947 1.00 1.00 C ATOM 435 OH TYR A 30 6.325 -8.892 11.304 1.00 1.00 O ATOM 0 H TYR A 30 3.838 -7.503 4.407 1.00 1.00 H new ATOM 0 HA TYR A 30 6.614 -7.577 5.353 1.00 1.00 H new ATOM 0 HB2 TYR A 30 4.523 -9.767 5.531 1.00 1.00 H new ATOM 0 HB3 TYR A 30 6.212 -10.189 5.332 1.00 1.00 H new ATOM 0 HD1 TYR A 30 7.830 -8.804 7.051 1.00 1.00 H new ATOM 0 HD2 TYR A 30 3.721 -9.723 7.714 1.00 1.00 H new ATOM 0 HE1 TYR A 30 8.170 -8.575 9.472 1.00 1.00 H new ATOM 0 HE2 TYR A 30 4.060 -9.494 10.135 1.00 1.00 H new ATOM 0 HH TYR A 30 5.479 -9.060 11.770 1.00 1.00 H new ATOM 445 N TYR A 31 5.449 -7.809 2.536 1.00 1.00 N ATOM 446 CA TYR A 31 5.711 -8.068 1.126 1.00 1.00 C ATOM 447 C TYR A 31 6.596 -6.982 0.520 1.00 1.00 C ATOM 448 O TYR A 31 7.530 -7.277 -0.225 1.00 1.00 O ATOM 449 CB TYR A 31 4.397 -8.175 0.355 1.00 1.00 C ATOM 450 CG TYR A 31 4.347 -9.350 -0.594 1.00 1.00 C ATOM 451 CD1 TYR A 31 5.110 -9.365 -1.754 1.00 1.00 C ATOM 452 CD2 TYR A 31 3.538 -10.447 -0.325 1.00 1.00 C ATOM 453 CE1 TYR A 31 5.067 -10.440 -2.621 1.00 1.00 C ATOM 454 CE2 TYR A 31 3.491 -11.526 -1.186 1.00 1.00 C ATOM 455 CZ TYR A 31 4.257 -11.518 -2.333 1.00 1.00 C ATOM 456 OH TYR A 31 4.213 -12.591 -3.193 1.00 1.00 O ATOM 0 H TYR A 31 4.733 -7.105 2.715 1.00 1.00 H new ATOM 0 HA TYR A 31 6.244 -9.016 1.050 1.00 1.00 H new ATOM 0 HB2 TYR A 31 3.574 -8.257 1.065 1.00 1.00 H new ATOM 0 HB3 TYR A 31 4.241 -7.256 -0.209 1.00 1.00 H new ATOM 0 HD1 TYR A 31 5.747 -8.523 -1.982 1.00 1.00 H new ATOM 0 HD2 TYR A 31 2.936 -10.456 0.572 1.00 1.00 H new ATOM 0 HE1 TYR A 31 5.665 -10.436 -3.520 1.00 1.00 H new ATOM 0 HE2 TYR A 31 2.858 -12.372 -0.962 1.00 1.00 H new ATOM 0 HH TYR A 31 3.595 -13.266 -2.843 1.00 1.00 H new ATOM 466 N CYS A 32 6.301 -5.729 0.847 1.00 1.00 N ATOM 467 CA CYS A 32 7.080 -4.607 0.333 1.00 1.00 C ATOM 468 C CYS A 32 8.423 -4.513 1.050 1.00 1.00 C ATOM 469 O CYS A 32 8.484 -4.159 2.228 1.00 1.00 O ATOM 470 CB CYS A 32 6.305 -3.298 0.497 1.00 1.00 C ATOM 471 SG CYS A 32 6.683 -2.048 -0.775 1.00 1.00 S ATOM 0 H CYS A 32 5.532 -5.464 1.463 1.00 1.00 H new ATOM 0 HA CYS A 32 7.262 -4.776 -0.728 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.237 -3.515 0.473 1.00 1.00 H new ATOM 0 HB3 CYS A 32 6.523 -2.879 1.479 1.00 1.00 H new ATOM 476 N SER A 33 9.497 -4.835 0.332 1.00 1.00 N ATOM 477 CA SER A 33 10.845 -4.793 0.896 1.00 1.00 C ATOM 478 C SER A 33 10.887 -5.441 2.280 1.00 1.00 C ATOM 479 O SER A 33 9.938 -6.106 2.693 1.00 1.00 O ATOM 480 CB SER A 33 11.336 -3.347 0.983 1.00 1.00 C ATOM 481 OG SER A 33 11.100 -2.654 -0.230 1.00 1.00 O ATOM 0 H SER A 33 9.460 -5.129 -0.644 1.00 1.00 H new ATOM 0 HA SER A 33 11.503 -5.358 0.235 1.00 1.00 H new ATOM 0 HB2 SER A 33 10.829 -2.836 1.802 1.00 1.00 H new ATOM 0 HB3 SER A 33 12.402 -3.335 1.211 1.00 1.00 H new ATOM 0 HG SER A 33 11.421 -1.732 -0.148 1.00 1.00 H new ATOM 487 N HIS A 34 11.994 -5.245 2.988 1.00 1.00 N ATOM 488 CA HIS A 34 12.158 -5.813 4.322 1.00 1.00 C ATOM 489 C HIS A 34 12.385 -4.715 5.357 1.00 1.00 C ATOM 490 O HIS A 34 13.440 -4.650 5.989 1.00 1.00 O ATOM 491 CB HIS A 34 13.328 -6.799 4.338 1.00 1.00 C ATOM 492 CG HIS A 34 13.208 -7.886 3.316 1.00 1.00 C ATOM 493 ND1 HIS A 34 13.544 -7.713 1.990 1.00 1.00 N ATOM 494 CD2 HIS A 34 12.786 -9.169 3.430 1.00 1.00 C ATOM 495 CE1 HIS A 34 13.334 -8.840 1.333 1.00 1.00 C ATOM 496 NE2 HIS A 34 12.875 -9.739 2.184 1.00 1.00 N ATOM 0 H HIS A 34 12.790 -4.698 2.661 1.00 1.00 H new ATOM 0 HA HIS A 34 11.242 -6.344 4.580 1.00 1.00 H new ATOM 0 HB2 HIS A 34 14.256 -6.252 4.168 1.00 1.00 H new ATOM 0 HB3 HIS A 34 13.400 -7.249 5.328 1.00 1.00 H new ATOM 0 HD2 HIS A 34 12.444 -9.653 4.333 1.00 1.00 H new ATOM 0 HE1 HIS A 34 13.508 -8.999 0.279 1.00 1.00 H new ATOM 0 HE2 HIS A 34 12.627 -10.701 1.953 1.00 1.00 H new ATOM 505 N ARG A 35 11.388 -3.854 5.526 1.00 1.00 N ATOM 506 CA ARG A 35 11.476 -2.759 6.484 1.00 1.00 C ATOM 507 C ARG A 35 11.182 -3.254 7.897 1.00 1.00 C ATOM 508 O ARG A 35 10.145 -3.869 8.147 1.00 1.00 O ATOM 509 CB ARG A 35 10.498 -1.644 6.100 1.00 1.00 C ATOM 510 CG ARG A 35 10.439 -0.503 7.105 1.00 1.00 C ATOM 511 CD ARG A 35 9.009 -0.043 7.343 1.00 1.00 C ATOM 512 NE ARG A 35 8.198 -1.080 7.976 1.00 1.00 N ATOM 513 CZ ARG A 35 7.047 -0.843 8.600 1.00 1.00 C ATOM 514 NH1 ARG A 35 6.568 0.393 8.677 1.00 1.00 N ATOM 515 NH2 ARG A 35 6.371 -1.843 9.148 1.00 1.00 N ATOM 0 H ARG A 35 10.508 -3.893 5.011 1.00 1.00 H new ATOM 0 HA ARG A 35 12.491 -2.363 6.463 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.782 -1.244 5.127 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.501 -2.070 5.990 1.00 1.00 H new ATOM 0 HG2 ARG A 35 10.881 -0.824 8.048 1.00 1.00 H new ATOM 0 HG3 ARG A 35 11.036 0.334 6.742 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.015 0.847 7.972 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.557 0.241 6.393 1.00 1.00 H new ATOM 0 HE ARG A 35 8.534 -2.042 7.937 1.00 1.00 H new ATOM 0 HH11 ARG A 35 7.083 1.167 8.257 1.00 1.00 H new ATOM 0 HH12 ARG A 35 5.685 0.569 9.157 1.00 1.00 H new ATOM 0 HH21 ARG A 35 6.733 -2.795 9.091 1.00 1.00 H new ATOM 0 HH22 ARG A 35 5.489 -1.661 9.626 1.00 1.00 H new ATOM 529 N ILE A 36 12.102 -2.983 8.817 1.00 1.00 N ATOM 530 CA ILE A 36 11.941 -3.401 10.204 1.00 1.00 C ATOM 531 C ILE A 36 12.079 -2.214 11.154 1.00 1.00 C ATOM 532 O ILE A 36 12.823 -1.270 10.815 1.00 1.00 O ATOM 533 CB ILE A 36 12.973 -4.482 10.589 1.00 1.00 C ATOM 534 CG1 ILE A 36 12.723 -4.977 12.015 1.00 1.00 C ATOM 535 CG2 ILE A 36 14.388 -3.940 10.450 1.00 1.00 C ATOM 536 CD1 ILE A 36 12.916 -6.469 12.179 1.00 1.00 C ATOM 537 OXT ILE A 36 11.440 -2.238 12.227 1.00 1.00 O ATOM 0 H ILE A 36 12.966 -2.476 8.627 1.00 1.00 H new ATOM 0 HA ILE A 36 10.939 -3.820 10.296 1.00 1.00 H new ATOM 0 HB ILE A 36 12.860 -5.326 9.908 1.00 1.00 H new ATOM 0 HG12 ILE A 36 13.396 -4.455 12.695 1.00 1.00 H new ATOM 0 HG13 ILE A 36 11.706 -4.716 12.309 1.00 1.00 H new ATOM 0 HG21 ILE A 36 15.103 -4.715 10.725 1.00 1.00 H new ATOM 0 HG22 ILE A 36 14.562 -3.636 9.418 1.00 1.00 H new ATOM 0 HG23 ILE A 36 14.514 -3.080 11.107 1.00 1.00 H new ATOM 0 HD11 ILE A 36 12.722 -6.749 13.214 1.00 1.00 H new ATOM 0 HD12 ILE A 36 12.225 -6.999 11.524 1.00 1.00 H new ATOM 0 HD13 ILE A 36 13.940 -6.734 11.917 1.00 1.00 H new TER 549 ILE A 36 HETATM 550 ZN ZN A 37 5.420 -2.537 -2.634 1.00 1.00 ZN