USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 274 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 Set 1.1: A 24 SER OG : rot 130:sc= 0.891 USER MOD Set 1.2: A 27 HIS : no HE2:sc= 0.102 K(o=0.99,f=0.47) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc=-0.000684 K(o=-0.00068,f=-2.7!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 15:sc= 0.379 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.788 12.763 3.045 1.00 0.00 N ATOM 2 CA ASP A 1 -7.217 11.399 3.281 1.00 0.00 C ATOM 3 C ASP A 1 -7.003 10.561 2.041 1.00 0.00 C ATOM 4 O ASP A 1 -7.579 10.832 0.986 1.00 0.00 O ATOM 5 CB ASP A 1 -8.683 11.363 3.702 1.00 0.00 C ATOM 6 CG ASP A 1 -9.242 9.969 3.764 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.912 9.548 2.799 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.022 9.263 4.769 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.940 13.328 3.904 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.777 12.772 2.799 1.00 0.00 H new ATOM 0 H3 ASP A 1 -7.338 13.169 2.261 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.618 10.983 4.091 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.786 11.834 4.680 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.272 11.954 3.000 1.00 0.00 H new ATOM 15 N CYS A 2 -6.150 9.582 2.156 1.00 0.00 N ATOM 16 CA CYS A 2 -5.864 8.666 1.093 1.00 0.00 C ATOM 17 C CYS A 2 -5.175 7.482 1.746 1.00 0.00 C ATOM 18 O CYS A 2 -4.556 7.648 2.811 1.00 0.00 O ATOM 19 CB CYS A 2 -4.953 9.328 0.036 1.00 0.00 C ATOM 20 SG CYS A 2 -4.878 8.449 -1.570 1.00 0.00 S ATOM 0 H CYS A 2 -5.624 9.397 3.010 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.769 8.357 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.302 10.346 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.944 9.402 0.441 1.00 0.00 H new ATOM 25 N LEU A 3 -5.293 6.315 1.163 1.00 0.00 N ATOM 26 CA LEU A 3 -4.727 5.112 1.741 1.00 0.00 C ATOM 27 C LEU A 3 -3.249 5.023 1.420 1.00 0.00 C ATOM 28 O LEU A 3 -2.831 4.582 0.342 1.00 0.00 O ATOM 29 CB LEU A 3 -5.440 3.908 1.214 1.00 0.00 C ATOM 30 CG LEU A 3 -6.965 3.898 1.392 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.580 2.714 0.689 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.329 3.869 2.859 1.00 0.00 C ATOM 0 H LEU A 3 -5.780 6.168 0.279 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.849 5.150 2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.217 3.815 0.151 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.031 3.024 1.704 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.360 4.812 0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.661 2.729 0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.352 2.764 -0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.173 1.792 1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.414 3.862 2.965 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.914 2.972 3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.922 4.752 3.352 1.00 0.00 H new ATOM 44 N GLY A 4 -2.489 5.466 2.330 1.00 0.00 N ATOM 45 CA GLY A 4 -1.075 5.520 2.171 1.00 0.00 C ATOM 46 C GLY A 4 -0.385 5.699 3.480 1.00 0.00 C ATOM 47 O GLY A 4 -0.701 4.994 4.428 1.00 0.00 O ATOM 0 H GLY A 4 -2.823 5.812 3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.726 4.603 1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.814 6.343 1.505 1.00 0.00 H new ATOM 51 N ALA A 5 0.588 6.621 3.518 1.00 0.00 N ATOM 52 CA ALA A 5 1.365 6.973 4.728 1.00 0.00 C ATOM 53 C ALA A 5 1.991 5.757 5.402 1.00 0.00 C ATOM 54 O ALA A 5 2.242 5.768 6.620 1.00 0.00 O ATOM 55 CB ALA A 5 0.516 7.753 5.716 1.00 0.00 C ATOM 0 H ALA A 5 0.867 7.156 2.696 1.00 0.00 H new ATOM 0 HA ALA A 5 2.185 7.608 4.393 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.113 7.998 6.595 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.165 8.673 5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.340 7.149 6.016 1.00 0.00 H new ATOM 61 N PHE A 6 2.287 4.731 4.598 1.00 0.00 N ATOM 62 CA PHE A 6 2.891 3.487 5.071 1.00 0.00 C ATOM 63 C PHE A 6 1.981 2.826 6.096 1.00 0.00 C ATOM 64 O PHE A 6 2.425 2.365 7.150 1.00 0.00 O ATOM 65 CB PHE A 6 4.285 3.735 5.670 1.00 0.00 C ATOM 66 CG PHE A 6 5.254 4.402 4.740 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.431 5.778 4.779 1.00 0.00 C ATOM 68 CD2 PHE A 6 6.006 3.658 3.851 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.342 6.395 3.943 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.913 4.269 3.009 1.00 0.00 C ATOM 71 CZ PHE A 6 7.084 5.639 3.057 1.00 0.00 C ATOM 0 H PHE A 6 2.112 4.743 3.593 1.00 0.00 H new ATOM 0 HA PHE A 6 3.012 2.820 4.218 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.178 4.349 6.564 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.705 2.781 5.988 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.851 6.372 5.470 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.883 2.586 3.815 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.473 7.466 3.982 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.489 3.677 2.313 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.797 6.118 2.402 1.00 0.00 H new ATOM 81 N ARG A 7 0.700 2.832 5.813 1.00 0.00 N ATOM 82 CA ARG A 7 -0.257 2.161 6.656 1.00 0.00 C ATOM 83 C ARG A 7 -0.575 0.828 6.061 1.00 0.00 C ATOM 84 O ARG A 7 -0.336 0.622 4.864 1.00 0.00 O ATOM 85 CB ARG A 7 -1.531 2.994 6.852 1.00 0.00 C ATOM 86 CG ARG A 7 -1.332 4.335 7.574 1.00 0.00 C ATOM 87 CD ARG A 7 -0.829 4.174 9.017 1.00 0.00 C ATOM 88 NE ARG A 7 0.545 3.642 9.101 1.00 0.00 N ATOM 89 CZ ARG A 7 1.159 3.244 10.221 1.00 0.00 C ATOM 90 NH1 ARG A 7 0.558 3.345 11.398 1.00 0.00 N ATOM 91 NH2 ARG A 7 2.369 2.733 10.147 1.00 0.00 N ATOM 0 H ARG A 7 0.296 3.297 5.000 1.00 0.00 H new ATOM 0 HA ARG A 7 0.181 2.027 7.645 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.973 3.188 5.875 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.251 2.400 7.415 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.620 4.941 7.013 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.276 4.879 7.583 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.868 5.141 9.518 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.502 3.508 9.557 1.00 0.00 H new ATOM 0 HE ARG A 7 1.072 3.572 8.230 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.385 3.730 11.458 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.038 3.038 12.244 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.830 2.643 9.242 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.846 2.427 10.995 1.00 0.00 H new ATOM 105 N LYS A 8 -1.091 -0.066 6.885 1.00 0.00 N ATOM 106 CA LYS A 8 -1.408 -1.433 6.491 1.00 0.00 C ATOM 107 C LYS A 8 -2.292 -1.487 5.255 1.00 0.00 C ATOM 108 O LYS A 8 -3.124 -0.606 5.023 1.00 0.00 O ATOM 109 CB LYS A 8 -2.084 -2.194 7.640 1.00 0.00 C ATOM 110 CG LYS A 8 -3.399 -1.583 8.099 1.00 0.00 C ATOM 111 CD LYS A 8 -4.104 -2.471 9.103 1.00 0.00 C ATOM 112 CE LYS A 8 -5.412 -1.850 9.542 1.00 0.00 C ATOM 113 NZ LYS A 8 -6.165 -2.734 10.445 1.00 0.00 N ATOM 0 H LYS A 8 -1.306 0.137 7.861 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.460 -1.912 6.248 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.263 -3.222 7.325 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.399 -2.235 8.487 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.211 -0.606 8.545 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.047 -1.421 7.237 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.291 -3.450 8.662 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.462 -2.629 9.970 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.214 -0.903 10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.019 -1.625 8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.054 -2.271 10.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.377 -3.628 9.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.597 -2.928 11.294 1.00 0.00 H new ATOM 127 N CYS A 9 -2.085 -2.486 4.468 1.00 0.00 N ATOM 128 CA CYS A 9 -2.863 -2.684 3.281 1.00 0.00 C ATOM 129 C CYS A 9 -3.261 -4.143 3.182 1.00 0.00 C ATOM 130 O CYS A 9 -2.667 -5.005 3.864 1.00 0.00 O ATOM 131 CB CYS A 9 -2.038 -2.295 2.063 1.00 0.00 C ATOM 132 SG CYS A 9 -0.506 -3.270 1.876 1.00 0.00 S ATOM 0 H CYS A 9 -1.369 -3.195 4.625 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.759 -2.064 3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.648 -2.417 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.780 -1.238 2.132 1.00 0.00 H new ATOM 137 N ILE A 10 -4.275 -4.420 2.404 1.00 0.00 N ATOM 138 CA ILE A 10 -4.706 -5.774 2.138 1.00 0.00 C ATOM 139 C ILE A 10 -4.091 -6.187 0.796 1.00 0.00 C ATOM 140 O ILE A 10 -4.221 -5.460 -0.162 1.00 0.00 O ATOM 141 CB ILE A 10 -6.257 -5.836 2.044 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.884 -5.327 3.355 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.731 -7.257 1.732 1.00 0.00 C ATOM 144 CD1 ILE A 10 -8.397 -5.253 3.341 1.00 0.00 C ATOM 0 H ILE A 10 -4.832 -3.708 1.931 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.389 -6.442 2.939 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.581 -5.192 1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.572 -5.981 4.170 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.486 -4.336 3.572 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.819 -7.273 1.672 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.310 -7.580 0.780 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.402 -7.932 2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.752 -4.885 4.303 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.721 -4.575 2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.808 -6.246 3.158 1.00 0.00 H new ATOM 156 N PRO A 11 -3.383 -7.323 0.707 1.00 0.00 N ATOM 157 CA PRO A 11 -2.752 -7.731 -0.545 1.00 0.00 C ATOM 158 C PRO A 11 -3.708 -8.515 -1.463 1.00 0.00 C ATOM 159 O PRO A 11 -3.478 -8.625 -2.671 1.00 0.00 O ATOM 160 CB PRO A 11 -1.583 -8.618 -0.093 1.00 0.00 C ATOM 161 CG PRO A 11 -1.840 -8.969 1.353 1.00 0.00 C ATOM 162 CD PRO A 11 -3.109 -8.273 1.791 1.00 0.00 C ATOM 0 HA PRO A 11 -2.441 -6.870 -1.137 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.521 -9.518 -0.705 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.634 -8.093 -0.201 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.939 -10.048 1.470 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.001 -8.656 1.975 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.929 -8.980 1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.976 -7.763 2.745 1.00 0.00 H new ATOM 170 N ASP A 12 -4.790 -9.029 -0.885 1.00 0.00 N ATOM 171 CA ASP A 12 -5.791 -9.825 -1.630 1.00 0.00 C ATOM 172 C ASP A 12 -6.734 -8.902 -2.375 1.00 0.00 C ATOM 173 O ASP A 12 -7.499 -9.325 -3.240 1.00 0.00 O ATOM 174 CB ASP A 12 -6.611 -10.704 -0.671 1.00 0.00 C ATOM 175 CG ASP A 12 -5.779 -11.699 0.102 1.00 0.00 C ATOM 176 OD1 ASP A 12 -5.164 -11.316 1.125 1.00 0.00 O ATOM 177 OD2 ASP A 12 -5.729 -12.879 -0.277 1.00 0.00 O ATOM 0 H ASP A 12 -5.007 -8.913 0.105 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.259 -10.464 -2.335 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.141 -10.062 0.033 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.367 -11.242 -1.243 1.00 0.00 H new ATOM 182 N ASN A 13 -6.654 -7.658 -2.026 1.00 0.00 N ATOM 183 CA ASN A 13 -7.409 -6.581 -2.615 1.00 0.00 C ATOM 184 C ASN A 13 -6.718 -5.334 -2.166 1.00 0.00 C ATOM 185 O ASN A 13 -6.970 -4.831 -1.069 1.00 0.00 O ATOM 186 CB ASN A 13 -8.882 -6.589 -2.150 1.00 0.00 C ATOM 187 CG ASN A 13 -9.729 -5.493 -2.797 1.00 0.00 C ATOM 188 OD1 ASN A 13 -9.827 -4.380 -2.288 1.00 0.00 O ATOM 189 ND2 ASN A 13 -10.374 -5.807 -3.889 1.00 0.00 N ATOM 0 H ASN A 13 -6.029 -7.342 -1.284 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.444 -6.669 -3.701 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.322 -7.560 -2.378 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.914 -6.471 -1.067 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.978 -5.120 -4.340 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.274 -6.739 -4.290 1.00 0.00 H new ATOM 196 N ASP A 14 -5.743 -4.922 -2.946 1.00 0.00 N ATOM 197 CA ASP A 14 -4.887 -3.814 -2.570 1.00 0.00 C ATOM 198 C ASP A 14 -5.612 -2.508 -2.523 1.00 0.00 C ATOM 199 O ASP A 14 -6.213 -2.051 -3.503 1.00 0.00 O ATOM 200 CB ASP A 14 -3.588 -3.725 -3.401 1.00 0.00 C ATOM 201 CG ASP A 14 -3.783 -3.492 -4.881 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.802 -2.330 -5.324 1.00 0.00 O ATOM 203 OD2 ASP A 14 -3.862 -4.471 -5.640 1.00 0.00 O ATOM 0 H ASP A 14 -5.521 -5.339 -3.850 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.575 -4.037 -1.550 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.975 -2.918 -3.001 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.026 -4.649 -3.266 1.00 0.00 H new ATOM 208 N LYS A 15 -5.608 -1.936 -1.363 1.00 0.00 N ATOM 209 CA LYS A 15 -6.229 -0.677 -1.139 1.00 0.00 C ATOM 210 C LYS A 15 -5.218 0.329 -0.637 1.00 0.00 C ATOM 211 O LYS A 15 -4.921 0.403 0.560 1.00 0.00 O ATOM 212 CB LYS A 15 -7.428 -0.799 -0.200 1.00 0.00 C ATOM 213 CG LYS A 15 -8.559 -1.657 -0.758 1.00 0.00 C ATOM 214 CD LYS A 15 -9.756 -1.711 0.177 1.00 0.00 C ATOM 215 CE LYS A 15 -10.356 -0.333 0.402 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.517 -0.377 1.302 1.00 0.00 N ATOM 0 H LYS A 15 -5.167 -2.337 -0.536 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.616 -0.315 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.095 -1.224 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.812 0.198 0.015 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.872 -1.259 -1.723 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.192 -2.668 -0.934 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.514 -2.374 -0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.452 -2.136 1.133 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.598 0.328 0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.656 0.092 -0.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.895 0.584 1.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.252 -0.987 0.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.227 -0.759 2.225 1.00 0.00 H new ATOM 230 N CYS A 16 -4.645 1.023 -1.572 1.00 0.00 N ATOM 231 CA CYS A 16 -3.701 2.075 -1.348 1.00 0.00 C ATOM 232 C CYS A 16 -4.021 3.132 -2.387 1.00 0.00 C ATOM 233 O CYS A 16 -4.957 2.929 -3.178 1.00 0.00 O ATOM 234 CB CYS A 16 -2.263 1.558 -1.536 1.00 0.00 C ATOM 235 SG CYS A 16 -1.777 0.210 -0.398 1.00 0.00 S ATOM 0 H CYS A 16 -4.833 0.863 -2.562 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.768 2.468 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.149 1.207 -2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.572 2.391 -1.406 1.00 0.00 H new ATOM 240 N CYS A 17 -3.324 4.244 -2.401 1.00 0.00 N ATOM 241 CA CYS A 17 -3.568 5.232 -3.435 1.00 0.00 C ATOM 242 C CYS A 17 -2.956 4.760 -4.750 1.00 0.00 C ATOM 243 O CYS A 17 -1.853 5.156 -5.108 1.00 0.00 O ATOM 244 CB CYS A 17 -2.995 6.605 -3.074 1.00 0.00 C ATOM 245 SG CYS A 17 -3.342 7.154 -1.373 1.00 0.00 S ATOM 0 H CYS A 17 -2.599 4.488 -1.727 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.648 5.339 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.915 6.582 -3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.395 7.344 -3.768 1.00 0.00 H new ATOM 250 N ARG A 18 -3.631 3.846 -5.415 1.00 0.00 N ATOM 251 CA ARG A 18 -3.172 3.343 -6.689 1.00 0.00 C ATOM 252 C ARG A 18 -3.330 4.424 -7.742 1.00 0.00 C ATOM 253 O ARG A 18 -4.288 5.203 -7.691 1.00 0.00 O ATOM 254 CB ARG A 18 -3.937 2.077 -7.120 1.00 0.00 C ATOM 255 CG ARG A 18 -5.446 2.257 -7.194 1.00 0.00 C ATOM 256 CD ARG A 18 -6.142 1.060 -7.820 1.00 0.00 C ATOM 257 NE ARG A 18 -5.857 -0.193 -7.129 1.00 0.00 N ATOM 258 CZ ARG A 18 -6.674 -1.254 -7.091 1.00 0.00 C ATOM 259 NH1 ARG A 18 -7.918 -1.180 -7.565 1.00 0.00 N ATOM 260 NH2 ARG A 18 -6.260 -2.377 -6.545 1.00 0.00 N ATOM 0 H ARG A 18 -4.506 3.435 -5.090 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.122 3.070 -6.584 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.572 1.760 -8.097 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.712 1.273 -6.419 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.840 2.419 -6.190 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.675 3.151 -7.774 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.218 1.232 -7.819 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.834 0.972 -8.862 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.967 -0.267 -6.637 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.261 -0.306 -7.964 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.527 -1.997 -7.528 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.320 -2.437 -6.153 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.879 -3.187 -6.514 1.00 0.00 H new ATOM 274 N PRO A 19 -2.401 4.524 -8.687 1.00 0.00 N ATOM 275 CA PRO A 19 -1.217 3.676 -8.770 1.00 0.00 C ATOM 276 C PRO A 19 0.044 4.384 -8.244 1.00 0.00 C ATOM 277 O PRO A 19 1.164 4.054 -8.626 1.00 0.00 O ATOM 278 CB PRO A 19 -1.113 3.466 -10.277 1.00 0.00 C ATOM 279 CG PRO A 19 -1.642 4.737 -10.880 1.00 0.00 C ATOM 280 CD PRO A 19 -2.451 5.447 -9.817 1.00 0.00 C ATOM 0 HA PRO A 19 -1.294 2.765 -8.176 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.082 3.283 -10.581 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.697 2.603 -10.597 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.822 5.368 -11.222 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.261 4.519 -11.750 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.021 6.416 -9.564 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.475 5.628 -10.144 1.00 0.00 H new ATOM 288 N ASN A 20 -0.142 5.362 -7.385 1.00 0.00 N ATOM 289 CA ASN A 20 0.984 6.097 -6.805 1.00 0.00 C ATOM 290 C ASN A 20 1.644 5.241 -5.725 1.00 0.00 C ATOM 291 O ASN A 20 2.879 5.222 -5.568 1.00 0.00 O ATOM 292 CB ASN A 20 0.512 7.439 -6.223 1.00 0.00 C ATOM 293 CG ASN A 20 1.663 8.343 -5.802 1.00 0.00 C ATOM 294 OD1 ASN A 20 2.130 8.316 -4.658 1.00 0.00 O ATOM 295 ND2 ASN A 20 2.116 9.154 -6.713 1.00 0.00 N ATOM 0 H ASN A 20 -1.059 5.674 -7.066 1.00 0.00 H new ATOM 0 HA ASN A 20 1.714 6.311 -7.586 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.096 7.956 -6.965 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.128 7.250 -5.361 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.880 9.793 -6.493 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.708 9.150 -7.648 1.00 0.00 H new ATOM 302 N LEU A 21 0.812 4.525 -4.999 1.00 0.00 N ATOM 303 CA LEU A 21 1.247 3.596 -3.991 1.00 0.00 C ATOM 304 C LEU A 21 0.749 2.225 -4.335 1.00 0.00 C ATOM 305 O LEU A 21 -0.259 2.082 -5.036 1.00 0.00 O ATOM 306 CB LEU A 21 0.734 3.937 -2.575 1.00 0.00 C ATOM 307 CG LEU A 21 1.251 5.203 -1.907 1.00 0.00 C ATOM 308 CD1 LEU A 21 0.546 6.441 -2.416 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.109 5.080 -0.414 1.00 0.00 C ATOM 0 H LEU A 21 -0.202 4.577 -5.098 1.00 0.00 H new ATOM 0 HA LEU A 21 2.336 3.650 -3.976 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.353 4.006 -2.623 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.972 3.096 -1.923 1.00 0.00 H new ATOM 0 HG LEU A 21 2.305 5.315 -2.161 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.946 7.321 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.705 6.534 -3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.522 6.361 -2.213 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.480 5.987 0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.059 4.939 -0.159 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.686 4.224 -0.063 1.00 0.00 H new ATOM 321 N VAL A 22 1.435 1.237 -3.834 1.00 0.00 N ATOM 322 CA VAL A 22 1.071 -0.148 -4.013 1.00 0.00 C ATOM 323 C VAL A 22 1.123 -0.840 -2.661 1.00 0.00 C ATOM 324 O VAL A 22 1.777 -0.341 -1.719 1.00 0.00 O ATOM 325 CB VAL A 22 2.011 -0.895 -5.016 1.00 0.00 C ATOM 326 CG1 VAL A 22 1.901 -0.315 -6.420 1.00 0.00 C ATOM 327 CG2 VAL A 22 3.459 -0.861 -4.542 1.00 0.00 C ATOM 0 H VAL A 22 2.280 1.370 -3.278 1.00 0.00 H new ATOM 0 HA VAL A 22 0.066 -0.178 -4.435 1.00 0.00 H new ATOM 0 HB VAL A 22 1.684 -1.934 -5.052 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.567 -0.857 -7.091 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.874 -0.410 -6.773 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.183 0.738 -6.402 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.089 -1.388 -5.259 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.791 0.174 -4.459 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.535 -1.345 -3.568 1.00 0.00 H new ATOM 337 N CYS A 23 0.454 -1.951 -2.542 1.00 0.00 N ATOM 338 CA CYS A 23 0.454 -2.681 -1.312 1.00 0.00 C ATOM 339 C CYS A 23 1.614 -3.640 -1.284 1.00 0.00 C ATOM 340 O CYS A 23 1.672 -4.588 -2.091 1.00 0.00 O ATOM 341 CB CYS A 23 -0.859 -3.448 -1.133 1.00 0.00 C ATOM 342 SG CYS A 23 -0.918 -4.525 0.345 1.00 0.00 S ATOM 0 H CYS A 23 -0.101 -2.371 -3.288 1.00 0.00 H new ATOM 0 HA CYS A 23 0.552 -1.970 -0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.678 -2.731 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.031 -4.059 -2.019 1.00 0.00 H new ATOM 347 N SER A 24 2.574 -3.375 -0.432 1.00 0.00 N ATOM 348 CA SER A 24 3.634 -4.297 -0.233 1.00 0.00 C ATOM 349 C SER A 24 3.097 -5.436 0.602 1.00 0.00 C ATOM 350 O SER A 24 2.565 -5.219 1.687 1.00 0.00 O ATOM 351 CB SER A 24 4.813 -3.632 0.488 1.00 0.00 C ATOM 352 OG SER A 24 5.867 -4.565 0.740 1.00 0.00 O ATOM 0 H SER A 24 2.632 -2.525 0.129 1.00 0.00 H new ATOM 0 HA SER A 24 3.998 -4.656 -1.196 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.192 -2.808 -0.116 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.470 -3.205 1.431 1.00 0.00 H new ATOM 0 HG SER A 24 6.717 -4.189 0.430 1.00 0.00 H new ATOM 358 N ARG A 25 3.194 -6.629 0.102 1.00 0.00 N ATOM 359 CA ARG A 25 2.761 -7.774 0.853 1.00 0.00 C ATOM 360 C ARG A 25 3.872 -8.187 1.807 1.00 0.00 C ATOM 361 O ARG A 25 3.624 -8.817 2.830 1.00 0.00 O ATOM 362 CB ARG A 25 2.347 -8.929 -0.072 1.00 0.00 C ATOM 363 CG ARG A 25 3.465 -9.505 -0.927 1.00 0.00 C ATOM 364 CD ARG A 25 2.942 -10.576 -1.862 1.00 0.00 C ATOM 365 NE ARG A 25 2.316 -11.702 -1.144 1.00 0.00 N ATOM 366 CZ ARG A 25 1.864 -12.825 -1.730 1.00 0.00 C ATOM 367 NH1 ARG A 25 2.012 -13.004 -3.047 1.00 0.00 N ATOM 368 NH2 ARG A 25 1.293 -13.774 -0.995 1.00 0.00 N ATOM 0 H ARG A 25 3.569 -6.839 -0.823 1.00 0.00 H new ATOM 0 HA ARG A 25 1.875 -7.512 1.432 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.928 -9.730 0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.551 -8.579 -0.730 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.931 -8.708 -1.507 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.238 -9.925 -0.284 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.214 -10.135 -2.542 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.763 -10.951 -2.473 1.00 0.00 H new ATOM 0 HE ARG A 25 2.219 -11.623 -0.132 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.469 -12.287 -3.611 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.668 -13.857 -3.488 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.198 -13.650 0.013 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.950 -14.626 -1.439 1.00 0.00 H new ATOM 382 N LEU A 26 5.084 -7.768 1.478 1.00 0.00 N ATOM 383 CA LEU A 26 6.267 -8.054 2.260 1.00 0.00 C ATOM 384 C LEU A 26 6.327 -7.151 3.482 1.00 0.00 C ATOM 385 O LEU A 26 6.507 -7.621 4.602 1.00 0.00 O ATOM 386 CB LEU A 26 7.518 -7.864 1.393 1.00 0.00 C ATOM 387 CG LEU A 26 8.874 -8.074 2.078 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.022 -9.494 2.581 1.00 0.00 C ATOM 389 CD2 LEU A 26 9.999 -7.731 1.129 1.00 0.00 C ATOM 0 H LEU A 26 5.272 -7.210 0.645 1.00 0.00 H new ATOM 0 HA LEU A 26 6.225 -9.088 2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.454 -8.551 0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.497 -6.854 0.984 1.00 0.00 H new ATOM 0 HG LEU A 26 8.923 -7.408 2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.994 -9.610 3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.233 -9.709 3.302 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.946 -10.187 1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.956 -7.885 1.628 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.941 -8.372 0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.912 -6.688 0.824 1.00 0.00 H new ATOM 401 N HIS A 27 6.179 -5.859 3.266 1.00 0.00 N ATOM 402 CA HIS A 27 6.224 -4.897 4.365 1.00 0.00 C ATOM 403 C HIS A 27 4.859 -4.775 5.021 1.00 0.00 C ATOM 404 O HIS A 27 4.747 -4.352 6.173 1.00 0.00 O ATOM 405 CB HIS A 27 6.739 -3.528 3.895 1.00 0.00 C ATOM 406 CG HIS A 27 8.185 -3.521 3.461 1.00 0.00 C ATOM 407 ND1 HIS A 27 9.200 -2.881 4.148 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.772 -4.072 2.370 1.00 0.00 C ATOM 409 CE1 HIS A 27 10.337 -3.058 3.476 1.00 0.00 C ATOM 410 NE2 HIS A 27 10.134 -3.780 2.384 1.00 0.00 N ATOM 0 H HIS A 27 6.027 -5.446 2.346 1.00 0.00 H new ATOM 0 HA HIS A 27 6.929 -5.269 5.108 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.121 -3.187 3.064 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.612 -2.808 4.704 1.00 0.00 H new ATOM 0 HD1 HIS A 27 9.096 -2.362 5.020 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.264 -4.647 1.610 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.296 -2.665 3.781 1.00 0.00 H new ATOM 418 N ARG A 28 3.834 -5.175 4.266 1.00 0.00 N ATOM 419 CA ARG A 28 2.435 -5.235 4.685 1.00 0.00 C ATOM 420 C ARG A 28 1.804 -3.831 4.770 1.00 0.00 C ATOM 421 O ARG A 28 0.759 -3.627 5.415 1.00 0.00 O ATOM 422 CB ARG A 28 2.279 -6.027 5.998 1.00 0.00 C ATOM 423 CG ARG A 28 0.896 -6.584 6.204 1.00 0.00 C ATOM 424 CD ARG A 28 0.772 -7.309 7.519 1.00 0.00 C ATOM 425 NE ARG A 28 -0.495 -8.045 7.608 1.00 0.00 N ATOM 426 CZ ARG A 28 -1.278 -8.117 8.689 1.00 0.00 C ATOM 427 NH1 ARG A 28 -1.092 -7.302 9.708 1.00 0.00 N ATOM 428 NH2 ARG A 28 -2.295 -8.965 8.708 1.00 0.00 N ATOM 0 H ARG A 28 3.964 -5.480 3.301 1.00 0.00 H new ATOM 0 HA ARG A 28 1.882 -5.777 3.917 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.997 -6.847 6.006 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.529 -5.377 6.837 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.169 -5.773 6.167 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.654 -7.266 5.389 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.606 -8.002 7.634 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.837 -6.593 8.338 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.804 -8.544 6.774 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.345 -6.608 9.676 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.695 -7.365 10.528 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.478 -9.560 7.900 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.895 -9.023 9.531 1.00 0.00 H new ATOM 442 N TRP A 29 2.394 -2.878 4.085 1.00 0.00 N ATOM 443 CA TRP A 29 1.871 -1.535 4.092 1.00 0.00 C ATOM 444 C TRP A 29 1.870 -0.907 2.708 1.00 0.00 C ATOM 445 O TRP A 29 2.500 -1.427 1.763 1.00 0.00 O ATOM 446 CB TRP A 29 2.592 -0.624 5.116 1.00 0.00 C ATOM 447 CG TRP A 29 4.079 -0.413 4.915 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.704 0.160 3.837 1.00 0.00 C ATOM 449 CD2 TRP A 29 5.117 -0.711 5.855 1.00 0.00 C ATOM 450 NE1 TRP A 29 6.060 0.191 4.039 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.337 -0.328 5.269 1.00 0.00 C ATOM 452 CE3 TRP A 29 5.135 -1.278 7.128 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.555 -0.490 5.914 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.347 -1.438 7.771 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.542 -1.044 7.162 1.00 0.00 C ATOM 0 H TRP A 29 3.232 -3.009 3.519 1.00 0.00 H new ATOM 0 HA TRP A 29 0.832 -1.622 4.411 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.106 0.352 5.104 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.440 -1.044 6.110 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.201 0.533 2.957 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.750 0.545 3.376 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.216 -1.587 7.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.480 -0.189 5.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.372 -1.874 8.759 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.474 -1.181 7.690 1.00 0.00 H new ATOM 466 N CYS A 30 1.153 0.177 2.592 1.00 0.00 N ATOM 467 CA CYS A 30 1.081 0.959 1.386 1.00 0.00 C ATOM 468 C CYS A 30 2.363 1.736 1.191 1.00 0.00 C ATOM 469 O CYS A 30 2.647 2.684 1.934 1.00 0.00 O ATOM 470 CB CYS A 30 -0.106 1.918 1.463 1.00 0.00 C ATOM 471 SG CYS A 30 -1.728 1.100 1.433 1.00 0.00 S ATOM 0 H CYS A 30 0.587 0.552 3.353 1.00 0.00 H new ATOM 0 HA CYS A 30 0.945 0.290 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.025 2.506 2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.049 2.617 0.629 1.00 0.00 H new ATOM 476 N LYS A 31 3.138 1.329 0.220 1.00 0.00 N ATOM 477 CA LYS A 31 4.398 1.959 -0.042 1.00 0.00 C ATOM 478 C LYS A 31 4.328 2.746 -1.344 1.00 0.00 C ATOM 479 O LYS A 31 3.576 2.384 -2.262 1.00 0.00 O ATOM 480 CB LYS A 31 5.531 0.925 -0.090 1.00 0.00 C ATOM 481 CG LYS A 31 5.417 -0.093 -1.205 1.00 0.00 C ATOM 482 CD LYS A 31 6.675 -0.929 -1.301 1.00 0.00 C ATOM 483 CE LYS A 31 6.582 -1.914 -2.444 1.00 0.00 C ATOM 484 NZ LYS A 31 7.820 -2.685 -2.615 1.00 0.00 N ATOM 0 H LYS A 31 2.912 0.556 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 31 4.615 2.650 0.773 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.480 1.451 -0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.562 0.397 0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.558 -0.740 -1.026 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.241 0.417 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.538 -0.279 -1.445 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.832 -1.465 -0.365 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.752 -2.598 -2.265 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.360 -1.377 -3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.710 -3.347 -3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.609 -2.036 -2.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.020 -3.219 -1.745 1.00 0.00 H new ATOM 498 N TYR A 32 5.104 3.793 -1.418 1.00 0.00 N ATOM 499 CA TYR A 32 5.131 4.687 -2.566 1.00 0.00 C ATOM 500 C TYR A 32 6.107 4.143 -3.594 1.00 0.00 C ATOM 501 O TYR A 32 7.211 3.715 -3.229 1.00 0.00 O ATOM 502 CB TYR A 32 5.584 6.098 -2.123 1.00 0.00 C ATOM 503 CG TYR A 32 4.722 6.722 -1.034 1.00 0.00 C ATOM 504 CD1 TYR A 32 3.697 7.597 -1.347 1.00 0.00 C ATOM 505 CD2 TYR A 32 4.932 6.422 0.306 1.00 0.00 C ATOM 506 CE1 TYR A 32 2.902 8.148 -0.361 1.00 0.00 C ATOM 507 CE2 TYR A 32 4.145 6.971 1.293 1.00 0.00 C ATOM 508 CZ TYR A 32 3.132 7.828 0.954 1.00 0.00 C ATOM 509 OH TYR A 32 2.343 8.361 1.931 1.00 0.00 O ATOM 0 H TYR A 32 5.749 4.062 -0.675 1.00 0.00 H new ATOM 0 HA TYR A 32 4.133 4.753 -2.999 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.613 6.041 -1.767 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.583 6.756 -2.992 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.515 7.854 -2.380 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.728 5.745 0.579 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.104 8.827 -0.623 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.326 6.727 2.330 1.00 0.00 H new ATOM 0 HH TYR A 32 1.536 8.744 1.527 1.00 0.00 H new ATOM 519 N VAL A 33 5.711 4.121 -4.845 1.00 0.00 N ATOM 520 CA VAL A 33 6.571 3.633 -5.912 1.00 0.00 C ATOM 521 C VAL A 33 6.747 4.677 -7.009 1.00 0.00 C ATOM 522 O VAL A 33 5.769 5.137 -7.633 1.00 0.00 O ATOM 523 CB VAL A 33 6.101 2.269 -6.508 1.00 0.00 C ATOM 524 CG1 VAL A 33 6.368 1.141 -5.522 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.616 2.303 -6.860 1.00 0.00 C ATOM 0 H VAL A 33 4.792 4.437 -5.156 1.00 0.00 H new ATOM 0 HA VAL A 33 7.542 3.450 -5.452 1.00 0.00 H new ATOM 0 HB VAL A 33 6.668 2.092 -7.422 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.035 0.196 -5.951 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.436 1.087 -5.311 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.824 1.330 -4.596 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.318 1.339 -7.273 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.034 2.509 -5.962 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.435 3.085 -7.597 1.00 0.00 H new ATOM 535 N PHE A 34 7.966 5.059 -7.230 1.00 0.00 N ATOM 536 CA PHE A 34 8.311 6.069 -8.194 1.00 0.00 C ATOM 537 C PHE A 34 9.515 5.638 -9.017 1.00 0.00 C ATOM 538 O PHE A 34 9.352 5.327 -10.212 1.00 0.00 O ATOM 539 CB PHE A 34 8.508 7.461 -7.515 1.00 0.00 C ATOM 540 CG PHE A 34 9.351 7.461 -6.254 1.00 0.00 C ATOM 541 CD1 PHE A 34 8.761 7.241 -5.018 1.00 0.00 C ATOM 542 CD2 PHE A 34 10.714 7.688 -6.303 1.00 0.00 C ATOM 543 CE1 PHE A 34 9.515 7.242 -3.867 1.00 0.00 C ATOM 544 CE2 PHE A 34 11.474 7.691 -5.153 1.00 0.00 C ATOM 545 CZ PHE A 34 10.874 7.466 -3.935 1.00 0.00 C ATOM 546 OXT PHE A 34 10.618 5.543 -8.469 1.00 0.00 O ATOM 0 H PHE A 34 8.770 4.672 -6.737 1.00 0.00 H new ATOM 0 HA PHE A 34 7.478 6.185 -8.887 1.00 0.00 H new ATOM 0 HB2 PHE A 34 8.967 8.136 -8.237 1.00 0.00 H new ATOM 0 HB3 PHE A 34 7.527 7.870 -7.275 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.697 7.067 -4.958 1.00 0.00 H new ATOM 0 HD2 PHE A 34 11.190 7.866 -7.256 1.00 0.00 H new ATOM 0 HE1 PHE A 34 9.043 7.068 -2.911 1.00 0.00 H new ATOM 0 HE2 PHE A 34 12.538 7.869 -5.208 1.00 0.00 H new ATOM 0 HZ PHE A 34 11.467 7.465 -3.033 1.00 0.00 H new TER 556 PHE A 34