USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=5 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 160:sc= 0.111 USER MOD Set 1.2: A 27 HIS : no HE2:sc= 0.289 K(o=0.4,f=-1.3) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= -0.033 (180deg=-0.179) USER MOD Single : A 13 ASN : amide:sc= -0.095 K(o=-0.095,f=-1.9!) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0401) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.265 13.649 2.941 1.00 0.00 N ATOM 2 CA ASP A 1 -4.175 12.250 3.350 1.00 0.00 C ATOM 3 C ASP A 1 -4.724 11.374 2.280 1.00 0.00 C ATOM 4 O ASP A 1 -5.924 11.387 2.012 1.00 0.00 O ATOM 5 CB ASP A 1 -4.916 11.970 4.658 1.00 0.00 C ATOM 6 CG ASP A 1 -4.277 12.617 5.840 1.00 0.00 C ATOM 7 OD1 ASP A 1 -4.852 13.563 6.399 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.185 12.197 6.241 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.880 14.256 3.693 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.719 13.791 2.067 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.260 13.898 2.771 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.119 12.035 3.516 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.944 12.322 4.569 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.961 10.893 4.820 1.00 0.00 H new ATOM 15 N CYS A 2 -3.871 10.631 1.656 1.00 0.00 N ATOM 16 CA CYS A 2 -4.276 9.750 0.598 1.00 0.00 C ATOM 17 C CYS A 2 -4.247 8.348 1.189 1.00 0.00 C ATOM 18 O CYS A 2 -3.413 8.083 2.077 1.00 0.00 O ATOM 19 CB CYS A 2 -3.275 9.875 -0.573 1.00 0.00 C ATOM 20 SG CYS A 2 -3.956 9.574 -2.257 1.00 0.00 S ATOM 0 H CYS A 2 -2.872 10.614 1.861 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.268 9.987 0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.845 10.876 -0.551 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.459 9.173 -0.403 1.00 0.00 H new ATOM 25 N LEU A 3 -5.165 7.479 0.773 1.00 0.00 N ATOM 26 CA LEU A 3 -5.212 6.108 1.274 1.00 0.00 C ATOM 27 C LEU A 3 -3.913 5.406 0.974 1.00 0.00 C ATOM 28 O LEU A 3 -3.491 5.307 -0.181 1.00 0.00 O ATOM 29 CB LEU A 3 -6.353 5.315 0.663 1.00 0.00 C ATOM 30 CG LEU A 3 -7.768 5.818 0.933 1.00 0.00 C ATOM 31 CD1 LEU A 3 -8.773 4.968 0.185 1.00 0.00 C ATOM 32 CD2 LEU A 3 -8.067 5.795 2.421 1.00 0.00 C ATOM 0 H LEU A 3 -5.888 7.701 0.089 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.375 6.164 2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.204 5.284 -0.416 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.284 4.289 1.024 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.844 6.847 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.780 5.335 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.572 5.023 -0.885 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.692 3.933 0.516 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.080 6.157 2.594 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.977 4.775 2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.358 6.437 2.945 1.00 0.00 H new ATOM 44 N GLY A 4 -3.315 4.919 1.991 1.00 0.00 N ATOM 45 CA GLY A 4 -2.033 4.310 1.898 1.00 0.00 C ATOM 46 C GLY A 4 -1.106 4.967 2.864 1.00 0.00 C ATOM 47 O GLY A 4 -1.402 4.998 4.036 1.00 0.00 O ATOM 0 H GLY A 4 -3.704 4.929 2.934 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.107 3.244 2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.646 4.403 0.883 1.00 0.00 H new ATOM 51 N ALA A 5 0.001 5.500 2.368 1.00 0.00 N ATOM 52 CA ALA A 5 0.977 6.249 3.174 1.00 0.00 C ATOM 53 C ALA A 5 1.509 5.442 4.362 1.00 0.00 C ATOM 54 O ALA A 5 1.275 5.790 5.519 1.00 0.00 O ATOM 55 CB ALA A 5 0.413 7.603 3.621 1.00 0.00 C ATOM 0 H ALA A 5 0.258 5.428 1.383 1.00 0.00 H new ATOM 0 HA ALA A 5 1.832 6.440 2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.160 8.130 4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.159 8.199 2.744 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.482 7.444 4.223 1.00 0.00 H new ATOM 61 N PHE A 6 2.149 4.318 4.054 1.00 0.00 N ATOM 62 CA PHE A 6 2.767 3.414 5.047 1.00 0.00 C ATOM 63 C PHE A 6 1.735 2.703 5.924 1.00 0.00 C ATOM 64 O PHE A 6 2.096 2.029 6.886 1.00 0.00 O ATOM 65 CB PHE A 6 3.818 4.127 5.932 1.00 0.00 C ATOM 66 CG PHE A 6 5.046 4.600 5.204 1.00 0.00 C ATOM 67 CD1 PHE A 6 6.106 3.739 4.981 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.148 5.907 4.759 1.00 0.00 C ATOM 69 CE1 PHE A 6 7.241 4.168 4.326 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.282 6.340 4.100 1.00 0.00 C ATOM 71 CZ PHE A 6 7.328 5.471 3.885 1.00 0.00 C ATOM 0 H PHE A 6 2.260 3.995 3.093 1.00 0.00 H new ATOM 0 HA PHE A 6 3.283 2.657 4.457 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.346 4.984 6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.124 3.446 6.726 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.044 2.717 5.325 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.333 6.595 4.929 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.060 3.484 4.159 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.348 7.361 3.753 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.216 5.810 3.371 1.00 0.00 H new ATOM 81 N ARG A 7 0.470 2.816 5.592 1.00 0.00 N ATOM 82 CA ARG A 7 -0.542 2.153 6.384 1.00 0.00 C ATOM 83 C ARG A 7 -0.696 0.731 5.908 1.00 0.00 C ATOM 84 O ARG A 7 -0.517 0.461 4.713 1.00 0.00 O ATOM 85 CB ARG A 7 -1.879 2.905 6.374 1.00 0.00 C ATOM 86 CG ARG A 7 -1.829 4.307 6.990 1.00 0.00 C ATOM 87 CD ARG A 7 -1.273 4.289 8.405 1.00 0.00 C ATOM 88 NE ARG A 7 -2.043 3.416 9.301 1.00 0.00 N ATOM 89 CZ ARG A 7 -1.653 3.047 10.528 1.00 0.00 C ATOM 90 NH1 ARG A 7 -0.486 3.460 11.022 1.00 0.00 N ATOM 91 NH2 ARG A 7 -2.429 2.256 11.251 1.00 0.00 N ATOM 0 H ARG A 7 0.121 3.349 4.796 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.215 2.147 7.424 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.226 2.988 5.344 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.618 2.312 6.913 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.213 4.955 6.367 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.832 4.734 7.000 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.236 3.955 8.380 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.271 5.303 8.804 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.940 3.065 8.964 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.119 4.063 10.464 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.198 3.173 11.958 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.319 1.931 10.873 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.137 1.972 12.186 1.00 0.00 H new ATOM 105 N LYS A 8 -1.010 -0.165 6.833 1.00 0.00 N ATOM 106 CA LYS A 8 -1.079 -1.603 6.553 1.00 0.00 C ATOM 107 C LYS A 8 -2.072 -1.914 5.461 1.00 0.00 C ATOM 108 O LYS A 8 -3.153 -1.332 5.406 1.00 0.00 O ATOM 109 CB LYS A 8 -1.374 -2.445 7.815 1.00 0.00 C ATOM 110 CG LYS A 8 -0.198 -2.607 8.800 1.00 0.00 C ATOM 111 CD LYS A 8 0.194 -1.316 9.528 1.00 0.00 C ATOM 112 CE LYS A 8 -0.884 -0.847 10.504 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.149 -1.827 11.583 1.00 0.00 N ATOM 0 H LYS A 8 -1.225 0.078 7.800 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.087 -1.887 6.202 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.209 -1.989 8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.700 -3.436 7.500 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.460 -3.363 9.540 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.669 -2.981 8.255 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.126 -1.476 10.070 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.383 -0.532 8.795 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.578 0.101 10.947 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.807 -0.659 9.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.730 -1.382 12.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.656 -2.646 11.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.248 -2.142 11.995 1.00 0.00 H new ATOM 127 N CYS A 9 -1.715 -2.818 4.607 1.00 0.00 N ATOM 128 CA CYS A 9 -2.525 -3.128 3.462 1.00 0.00 C ATOM 129 C CYS A 9 -3.026 -4.552 3.500 1.00 0.00 C ATOM 130 O CYS A 9 -2.604 -5.363 4.341 1.00 0.00 O ATOM 131 CB CYS A 9 -1.706 -2.921 2.201 1.00 0.00 C ATOM 132 SG CYS A 9 -0.171 -3.913 2.158 1.00 0.00 S ATOM 0 H CYS A 9 -0.857 -3.364 4.678 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.390 -2.465 3.472 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.317 -3.174 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.450 -1.865 2.113 1.00 0.00 H new ATOM 137 N ILE A 10 -3.951 -4.839 2.614 1.00 0.00 N ATOM 138 CA ILE A 10 -4.448 -6.165 2.403 1.00 0.00 C ATOM 139 C ILE A 10 -3.874 -6.614 1.061 1.00 0.00 C ATOM 140 O ILE A 10 -4.259 -6.094 0.031 1.00 0.00 O ATOM 141 CB ILE A 10 -6.027 -6.234 2.350 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.696 -5.807 3.682 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.496 -7.634 1.973 1.00 0.00 C ATOM 144 CD1 ILE A 10 -6.612 -4.330 4.022 1.00 0.00 C ATOM 0 H ILE A 10 -4.383 -4.139 2.011 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.149 -6.804 3.234 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.335 -5.522 1.584 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.747 -6.093 3.646 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.239 -6.373 4.494 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.585 -7.657 1.943 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.100 -7.899 0.992 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.138 -8.349 2.714 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.112 -4.147 4.973 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.566 -4.033 4.099 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.097 -3.748 3.239 1.00 0.00 H new ATOM 156 N PRO A 11 -2.939 -7.566 1.049 1.00 0.00 N ATOM 157 CA PRO A 11 -2.232 -7.967 -0.181 1.00 0.00 C ATOM 158 C PRO A 11 -3.151 -8.568 -1.256 1.00 0.00 C ATOM 159 O PRO A 11 -2.846 -8.514 -2.452 1.00 0.00 O ATOM 160 CB PRO A 11 -1.208 -8.996 0.308 1.00 0.00 C ATOM 161 CG PRO A 11 -1.739 -9.483 1.609 1.00 0.00 C ATOM 162 CD PRO A 11 -2.472 -8.325 2.218 1.00 0.00 C ATOM 0 HA PRO A 11 -1.786 -7.104 -0.676 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.100 -9.814 -0.405 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.223 -8.545 0.428 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.405 -10.333 1.464 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.931 -9.818 2.259 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.303 -8.658 2.840 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.820 -7.725 2.852 1.00 0.00 H new ATOM 170 N ASP A 12 -4.290 -9.093 -0.836 1.00 0.00 N ATOM 171 CA ASP A 12 -5.228 -9.717 -1.771 1.00 0.00 C ATOM 172 C ASP A 12 -6.206 -8.690 -2.362 1.00 0.00 C ATOM 173 O ASP A 12 -6.854 -8.943 -3.375 1.00 0.00 O ATOM 174 CB ASP A 12 -5.997 -10.844 -1.059 1.00 0.00 C ATOM 175 CG ASP A 12 -7.024 -11.523 -1.941 1.00 0.00 C ATOM 176 OD1 ASP A 12 -6.639 -12.312 -2.834 1.00 0.00 O ATOM 177 OD2 ASP A 12 -8.239 -11.301 -1.740 1.00 0.00 O ATOM 0 H ASP A 12 -4.592 -9.103 0.138 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.656 -10.136 -2.599 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.286 -11.589 -0.702 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.497 -10.434 -0.181 1.00 0.00 H new ATOM 182 N ASN A 13 -6.254 -7.516 -1.774 1.00 0.00 N ATOM 183 CA ASN A 13 -7.135 -6.444 -2.228 1.00 0.00 C ATOM 184 C ASN A 13 -6.762 -5.149 -1.552 1.00 0.00 C ATOM 185 O ASN A 13 -7.340 -4.739 -0.544 1.00 0.00 O ATOM 186 CB ASN A 13 -8.668 -6.776 -2.110 1.00 0.00 C ATOM 187 CG ASN A 13 -9.182 -7.108 -0.707 1.00 0.00 C ATOM 188 OD1 ASN A 13 -9.624 -6.229 0.036 1.00 0.00 O ATOM 189 ND2 ASN A 13 -9.170 -8.377 -0.354 1.00 0.00 N ATOM 0 H ASN A 13 -5.685 -7.269 -0.964 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.976 -6.333 -3.301 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.233 -5.924 -2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.887 -7.620 -2.764 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.533 -8.656 0.557 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.797 -9.080 -0.992 1.00 0.00 H new ATOM 196 N ASP A 14 -5.733 -4.544 -2.068 1.00 0.00 N ATOM 197 CA ASP A 14 -5.214 -3.332 -1.499 1.00 0.00 C ATOM 198 C ASP A 14 -5.937 -2.144 -2.030 1.00 0.00 C ATOM 199 O ASP A 14 -6.014 -1.921 -3.249 1.00 0.00 O ATOM 200 CB ASP A 14 -3.700 -3.208 -1.690 1.00 0.00 C ATOM 201 CG ASP A 14 -3.227 -3.186 -3.131 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.240 -4.255 -3.789 1.00 0.00 O ATOM 203 OD2 ASP A 14 -2.772 -2.114 -3.612 1.00 0.00 O ATOM 0 H ASP A 14 -5.230 -4.874 -2.892 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.388 -3.375 -0.424 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.362 -2.295 -1.200 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.217 -4.041 -1.179 1.00 0.00 H new ATOM 208 N LYS A 15 -6.501 -1.400 -1.132 1.00 0.00 N ATOM 209 CA LYS A 15 -7.270 -0.252 -1.484 1.00 0.00 C ATOM 210 C LYS A 15 -6.562 0.982 -0.966 1.00 0.00 C ATOM 211 O LYS A 15 -6.771 1.419 0.175 1.00 0.00 O ATOM 212 CB LYS A 15 -8.689 -0.373 -0.909 1.00 0.00 C ATOM 213 CG LYS A 15 -9.375 -1.689 -1.272 1.00 0.00 C ATOM 214 CD LYS A 15 -10.751 -1.809 -0.644 1.00 0.00 C ATOM 215 CE LYS A 15 -11.331 -3.211 -0.833 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.458 -3.589 -2.254 1.00 0.00 N ATOM 0 H LYS A 15 -6.440 -1.574 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.363 -0.175 -2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.643 -0.282 0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.294 0.457 -1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.464 -1.764 -2.356 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.754 -2.523 -0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.688 -1.580 0.420 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.421 -1.074 -1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.694 -3.935 -0.325 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.311 -3.261 -0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.963 -4.495 -2.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.989 -2.854 -2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.511 -3.685 -2.674 1.00 0.00 H new ATOM 230 N CYS A 16 -5.681 1.482 -1.780 1.00 0.00 N ATOM 231 CA CYS A 16 -4.894 2.637 -1.497 1.00 0.00 C ATOM 232 C CYS A 16 -4.797 3.427 -2.792 1.00 0.00 C ATOM 233 O CYS A 16 -5.302 2.966 -3.824 1.00 0.00 O ATOM 234 CB CYS A 16 -3.493 2.230 -0.959 1.00 0.00 C ATOM 235 SG CYS A 16 -3.505 1.369 0.677 1.00 0.00 S ATOM 0 H CYS A 16 -5.486 1.077 -2.696 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.351 3.247 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.014 1.580 -1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.878 3.126 -0.877 1.00 0.00 H new ATOM 240 N CYS A 17 -4.189 4.594 -2.760 1.00 0.00 N ATOM 241 CA CYS A 17 -4.080 5.444 -3.940 1.00 0.00 C ATOM 242 C CYS A 17 -3.161 4.840 -5.005 1.00 0.00 C ATOM 243 O CYS A 17 -1.973 5.138 -5.052 1.00 0.00 O ATOM 244 CB CYS A 17 -3.594 6.843 -3.555 1.00 0.00 C ATOM 245 SG CYS A 17 -4.609 7.653 -2.275 1.00 0.00 S ATOM 0 H CYS A 17 -3.756 4.984 -1.923 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.078 5.519 -4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.566 6.774 -3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.582 7.471 -4.446 1.00 0.00 H new ATOM 250 N ARG A 18 -3.702 3.953 -5.810 1.00 0.00 N ATOM 251 CA ARG A 18 -2.968 3.339 -6.894 1.00 0.00 C ATOM 252 C ARG A 18 -2.744 4.398 -7.987 1.00 0.00 C ATOM 253 O ARG A 18 -3.634 5.225 -8.229 1.00 0.00 O ATOM 254 CB ARG A 18 -3.770 2.143 -7.455 1.00 0.00 C ATOM 255 CG ARG A 18 -3.041 1.339 -8.529 1.00 0.00 C ATOM 256 CD ARG A 18 -3.913 0.251 -9.129 1.00 0.00 C ATOM 257 NE ARG A 18 -5.099 0.801 -9.800 1.00 0.00 N ATOM 258 CZ ARG A 18 -5.705 0.260 -10.864 1.00 0.00 C ATOM 259 NH1 ARG A 18 -5.223 -0.840 -11.430 1.00 0.00 N ATOM 260 NH2 ARG A 18 -6.791 0.835 -11.362 1.00 0.00 N ATOM 0 H ARG A 18 -4.668 3.636 -5.731 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.006 2.969 -6.540 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.027 1.476 -6.632 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.707 2.513 -7.870 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.709 2.012 -9.320 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.147 0.888 -8.098 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.329 -0.328 -9.844 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.227 -0.436 -8.343 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.492 1.664 -9.425 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.383 -1.281 -11.054 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.692 -1.244 -12.240 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.160 1.684 -10.935 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.258 0.428 -12.173 1.00 0.00 H new ATOM 274 N PRO A 19 -1.578 4.417 -8.652 1.00 0.00 N ATOM 275 CA PRO A 19 -0.478 3.496 -8.417 1.00 0.00 C ATOM 276 C PRO A 19 0.638 4.107 -7.563 1.00 0.00 C ATOM 277 O PRO A 19 1.751 3.603 -7.547 1.00 0.00 O ATOM 278 CB PRO A 19 0.024 3.257 -9.844 1.00 0.00 C ATOM 279 CG PRO A 19 -0.260 4.534 -10.582 1.00 0.00 C ATOM 280 CD PRO A 19 -1.245 5.332 -9.747 1.00 0.00 C ATOM 0 HA PRO A 19 -0.783 2.603 -7.871 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.089 3.026 -9.853 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.489 2.413 -10.306 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.659 5.100 -10.737 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.675 4.323 -11.568 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.802 6.257 -9.378 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.128 5.609 -10.322 1.00 0.00 H new ATOM 288 N ASN A 20 0.328 5.173 -6.852 1.00 0.00 N ATOM 289 CA ASN A 20 1.321 5.857 -6.025 1.00 0.00 C ATOM 290 C ASN A 20 1.581 5.074 -4.753 1.00 0.00 C ATOM 291 O ASN A 20 2.725 4.872 -4.346 1.00 0.00 O ATOM 292 CB ASN A 20 0.851 7.267 -5.669 1.00 0.00 C ATOM 293 CG ASN A 20 1.939 8.087 -4.998 1.00 0.00 C ATOM 294 OD1 ASN A 20 2.091 8.078 -3.783 1.00 0.00 O ATOM 295 ND2 ASN A 20 2.680 8.825 -5.783 1.00 0.00 N ATOM 0 H ASN A 20 -0.603 5.590 -6.826 1.00 0.00 H new ATOM 0 HA ASN A 20 2.245 5.927 -6.599 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.522 7.777 -6.574 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.013 7.203 -5.007 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.411 9.416 -5.387 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.527 8.809 -6.791 1.00 0.00 H new ATOM 302 N LEU A 21 0.516 4.622 -4.150 1.00 0.00 N ATOM 303 CA LEU A 21 0.576 3.875 -2.931 1.00 0.00 C ATOM 304 C LEU A 21 0.003 2.500 -3.190 1.00 0.00 C ATOM 305 O LEU A 21 -1.176 2.358 -3.551 1.00 0.00 O ATOM 306 CB LEU A 21 -0.229 4.599 -1.841 1.00 0.00 C ATOM 307 CG LEU A 21 0.193 6.044 -1.579 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.796 6.753 -0.682 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.553 6.056 -0.943 1.00 0.00 C ATOM 0 H LEU A 21 -0.431 4.766 -4.500 1.00 0.00 H new ATOM 0 HA LEU A 21 1.607 3.783 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.282 4.589 -2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.141 4.036 -0.912 1.00 0.00 H new ATOM 0 HG LEU A 21 0.221 6.572 -2.532 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.466 7.778 -0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.777 6.760 -1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.859 6.232 0.274 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.857 7.086 -0.755 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.519 5.509 -0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.272 5.582 -1.612 1.00 0.00 H new ATOM 321 N VAL A 22 0.804 1.502 -3.001 1.00 0.00 N ATOM 322 CA VAL A 22 0.394 0.149 -3.283 1.00 0.00 C ATOM 323 C VAL A 22 0.854 -0.766 -2.154 1.00 0.00 C ATOM 324 O VAL A 22 1.789 -0.426 -1.419 1.00 0.00 O ATOM 325 CB VAL A 22 0.959 -0.324 -4.659 1.00 0.00 C ATOM 326 CG1 VAL A 22 2.472 -0.498 -4.628 1.00 0.00 C ATOM 327 CG2 VAL A 22 0.257 -1.573 -5.170 1.00 0.00 C ATOM 0 H VAL A 22 1.757 1.592 -2.649 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.693 0.109 -3.346 1.00 0.00 H new ATOM 0 HB VAL A 22 0.745 0.472 -5.372 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.820 -0.828 -5.607 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.942 0.453 -4.377 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.737 -1.243 -3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.684 -1.864 -6.130 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.389 -2.384 -4.453 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.806 -1.368 -5.294 1.00 0.00 H new ATOM 337 N CYS A 23 0.192 -1.880 -1.991 1.00 0.00 N ATOM 338 CA CYS A 23 0.504 -2.805 -0.931 1.00 0.00 C ATOM 339 C CYS A 23 1.832 -3.493 -1.149 1.00 0.00 C ATOM 340 O CYS A 23 2.025 -4.203 -2.140 1.00 0.00 O ATOM 341 CB CYS A 23 -0.587 -3.855 -0.819 1.00 0.00 C ATOM 342 SG CYS A 23 -0.357 -5.069 0.512 1.00 0.00 S ATOM 0 H CYS A 23 -0.580 -2.174 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 23 0.569 -2.227 -0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.541 -3.350 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.655 -4.388 -1.767 1.00 0.00 H new ATOM 347 N SER A 24 2.756 -3.253 -0.262 1.00 0.00 N ATOM 348 CA SER A 24 3.961 -3.993 -0.245 1.00 0.00 C ATOM 349 C SER A 24 3.625 -5.330 0.373 1.00 0.00 C ATOM 350 O SER A 24 3.274 -5.392 1.546 1.00 0.00 O ATOM 351 CB SER A 24 5.009 -3.279 0.607 1.00 0.00 C ATOM 352 OG SER A 24 6.234 -3.998 0.642 1.00 0.00 O ATOM 0 H SER A 24 2.684 -2.539 0.463 1.00 0.00 H new ATOM 0 HA SER A 24 4.370 -4.104 -1.249 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.184 -2.280 0.207 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.630 -3.155 1.622 1.00 0.00 H new ATOM 0 HG SER A 24 6.960 -3.395 0.906 1.00 0.00 H new ATOM 358 N ARG A 25 3.692 -6.381 -0.404 1.00 0.00 N ATOM 359 CA ARG A 25 3.340 -7.704 0.094 1.00 0.00 C ATOM 360 C ARG A 25 4.302 -8.146 1.178 1.00 0.00 C ATOM 361 O ARG A 25 3.904 -8.771 2.159 1.00 0.00 O ATOM 362 CB ARG A 25 3.282 -8.758 -1.018 1.00 0.00 C ATOM 363 CG ARG A 25 2.061 -8.722 -1.932 1.00 0.00 C ATOM 364 CD ARG A 25 1.961 -7.458 -2.757 1.00 0.00 C ATOM 365 NE ARG A 25 0.859 -7.543 -3.704 1.00 0.00 N ATOM 366 CZ ARG A 25 0.405 -6.549 -4.467 1.00 0.00 C ATOM 367 NH1 ARG A 25 0.837 -5.304 -4.305 1.00 0.00 N ATOM 368 NH2 ARG A 25 -0.518 -6.803 -5.362 1.00 0.00 N ATOM 0 H ARG A 25 3.985 -6.356 -1.381 1.00 0.00 H new ATOM 0 HA ARG A 25 2.338 -7.619 0.514 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.173 -8.650 -1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.332 -9.744 -0.556 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.093 -9.582 -2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.161 -8.823 -1.326 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.816 -6.600 -2.100 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.895 -7.294 -3.294 1.00 0.00 H new ATOM 0 HE ARG A 25 0.392 -8.445 -3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.529 -5.094 -3.586 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.477 -4.558 -4.900 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.879 -7.751 -5.467 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.875 -6.053 -5.953 1.00 0.00 H new ATOM 382 N LEU A 26 5.555 -7.800 1.002 1.00 0.00 N ATOM 383 CA LEU A 26 6.580 -8.147 1.955 1.00 0.00 C ATOM 384 C LEU A 26 6.469 -7.317 3.238 1.00 0.00 C ATOM 385 O LEU A 26 6.487 -7.867 4.339 1.00 0.00 O ATOM 386 CB LEU A 26 7.973 -7.984 1.330 1.00 0.00 C ATOM 387 CG LEU A 26 9.166 -8.272 2.250 1.00 0.00 C ATOM 388 CD1 LEU A 26 9.164 -9.719 2.717 1.00 0.00 C ATOM 389 CD2 LEU A 26 10.473 -7.931 1.558 1.00 0.00 C ATOM 0 H LEU A 26 5.891 -7.272 0.197 1.00 0.00 H new ATOM 0 HA LEU A 26 6.434 -9.193 2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.040 -8.644 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.065 -6.963 0.959 1.00 0.00 H new ATOM 0 HG LEU A 26 9.069 -7.637 3.131 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.021 -9.893 3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.245 -9.923 3.266 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.224 -10.380 1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.306 -8.143 2.229 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.573 -8.531 0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.480 -6.873 1.294 1.00 0.00 H new ATOM 401 N HIS A 27 6.315 -6.012 3.091 1.00 0.00 N ATOM 402 CA HIS A 27 6.319 -5.110 4.252 1.00 0.00 C ATOM 403 C HIS A 27 4.962 -5.049 4.944 1.00 0.00 C ATOM 404 O HIS A 27 4.882 -4.669 6.115 1.00 0.00 O ATOM 405 CB HIS A 27 6.792 -3.694 3.867 1.00 0.00 C ATOM 406 CG HIS A 27 8.237 -3.594 3.425 1.00 0.00 C ATOM 407 ND1 HIS A 27 9.100 -2.606 3.847 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.945 -4.345 2.543 1.00 0.00 C ATOM 409 CE1 HIS A 27 10.272 -2.773 3.224 1.00 0.00 C ATOM 410 NE2 HIS A 27 10.232 -3.826 2.419 1.00 0.00 N ATOM 0 H HIS A 27 6.186 -5.548 2.192 1.00 0.00 H new ATOM 0 HA HIS A 27 7.031 -5.529 4.963 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.157 -3.322 3.063 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.644 -3.034 4.722 1.00 0.00 H new ATOM 0 HD1 HIS A 27 8.882 -1.872 4.520 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.569 -5.211 2.019 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.134 -2.136 3.358 1.00 0.00 H new ATOM 418 N ARG A 28 3.909 -5.428 4.214 1.00 0.00 N ATOM 419 CA ARG A 28 2.518 -5.456 4.710 1.00 0.00 C ATOM 420 C ARG A 28 1.874 -4.074 4.792 1.00 0.00 C ATOM 421 O ARG A 28 0.819 -3.917 5.420 1.00 0.00 O ATOM 422 CB ARG A 28 2.369 -6.210 6.048 1.00 0.00 C ATOM 423 CG ARG A 28 2.466 -7.729 5.956 1.00 0.00 C ATOM 424 CD ARG A 28 1.327 -8.314 5.119 1.00 0.00 C ATOM 425 NE ARG A 28 0.002 -7.822 5.560 1.00 0.00 N ATOM 426 CZ ARG A 28 -1.146 -8.518 5.547 1.00 0.00 C ATOM 427 NH1 ARG A 28 -1.162 -9.815 5.253 1.00 0.00 N ATOM 428 NH2 ARG A 28 -2.278 -7.907 5.841 1.00 0.00 N ATOM 0 H ARG A 28 3.994 -5.731 3.244 1.00 0.00 H new ATOM 0 HA ARG A 28 1.971 -6.019 3.954 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.138 -5.854 6.734 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.406 -5.950 6.487 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.423 -8.007 5.515 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.440 -8.158 6.958 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.478 -8.056 4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.350 -9.402 5.186 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.043 -6.864 5.906 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.292 -10.299 5.032 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.045 -10.326 5.249 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.276 -6.914 6.075 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.155 -8.427 5.834 1.00 0.00 H new ATOM 442 N TRP A 29 2.451 -3.092 4.125 1.00 0.00 N ATOM 443 CA TRP A 29 1.868 -1.766 4.128 1.00 0.00 C ATOM 444 C TRP A 29 1.868 -1.129 2.744 1.00 0.00 C ATOM 445 O TRP A 29 2.648 -1.511 1.865 1.00 0.00 O ATOM 446 CB TRP A 29 2.512 -0.825 5.179 1.00 0.00 C ATOM 447 CG TRP A 29 3.979 -0.506 4.999 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.553 0.253 4.012 1.00 0.00 C ATOM 449 CD2 TRP A 29 5.047 -0.881 5.875 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.908 0.338 4.206 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.235 -0.344 5.344 1.00 0.00 C ATOM 452 CE3 TRP A 29 5.115 -1.631 7.050 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.471 -0.532 5.953 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.344 -1.814 7.652 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.506 -1.267 7.103 1.00 0.00 C ATOM 0 H TRP A 29 3.310 -3.185 3.582 1.00 0.00 H new ATOM 0 HA TRP A 29 0.828 -1.905 4.424 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.958 0.114 5.180 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.380 -1.274 6.163 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.015 0.717 3.199 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.564 0.830 3.600 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.222 -2.060 7.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.372 -0.111 5.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.408 -2.390 8.563 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.452 -1.429 7.599 1.00 0.00 H new ATOM 466 N CYS A 30 0.978 -0.184 2.553 1.00 0.00 N ATOM 467 CA CYS A 30 0.891 0.577 1.330 1.00 0.00 C ATOM 468 C CYS A 30 2.031 1.570 1.250 1.00 0.00 C ATOM 469 O CYS A 30 2.018 2.613 1.905 1.00 0.00 O ATOM 470 CB CYS A 30 -0.469 1.277 1.209 1.00 0.00 C ATOM 471 SG CYS A 30 -1.846 0.184 0.685 1.00 0.00 S ATOM 0 H CYS A 30 0.285 0.081 3.253 1.00 0.00 H new ATOM 0 HA CYS A 30 0.977 -0.110 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.721 1.721 2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.380 2.095 0.494 1.00 0.00 H new ATOM 476 N LYS A 31 3.006 1.225 0.463 1.00 0.00 N ATOM 477 CA LYS A 31 4.222 1.987 0.332 1.00 0.00 C ATOM 478 C LYS A 31 4.123 2.963 -0.832 1.00 0.00 C ATOM 479 O LYS A 31 3.186 2.880 -1.636 1.00 0.00 O ATOM 480 CB LYS A 31 5.396 1.032 0.105 1.00 0.00 C ATOM 481 CG LYS A 31 5.266 0.176 -1.143 1.00 0.00 C ATOM 482 CD LYS A 31 6.519 -0.632 -1.383 1.00 0.00 C ATOM 483 CE LYS A 31 6.349 -1.560 -2.565 1.00 0.00 C ATOM 484 NZ LYS A 31 7.545 -2.380 -2.815 1.00 0.00 N ATOM 0 H LYS A 31 2.982 0.389 -0.120 1.00 0.00 H new ATOM 0 HA LYS A 31 4.380 2.557 1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.316 1.613 0.040 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.492 0.379 0.972 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.412 -0.494 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.070 0.813 -2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.360 0.039 -1.561 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.758 -1.213 -0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.495 -2.214 -2.389 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.123 -0.972 -3.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.377 -2.998 -3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.357 -1.760 -3.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.748 -2.963 -1.978 1.00 0.00 H new ATOM 498 N TYR A 32 5.088 3.853 -0.914 1.00 0.00 N ATOM 499 CA TYR A 32 5.180 4.829 -1.982 1.00 0.00 C ATOM 500 C TYR A 32 6.023 4.275 -3.102 1.00 0.00 C ATOM 501 O TYR A 32 7.160 3.831 -2.877 1.00 0.00 O ATOM 502 CB TYR A 32 5.823 6.140 -1.489 1.00 0.00 C ATOM 503 CG TYR A 32 4.967 6.980 -0.575 1.00 0.00 C ATOM 504 CD1 TYR A 32 4.768 6.633 0.750 1.00 0.00 C ATOM 505 CD2 TYR A 32 4.361 8.137 -1.048 1.00 0.00 C ATOM 506 CE1 TYR A 32 3.992 7.412 1.577 1.00 0.00 C ATOM 507 CE2 TYR A 32 3.582 8.920 -0.225 1.00 0.00 C ATOM 508 CZ TYR A 32 3.401 8.553 1.086 1.00 0.00 C ATOM 509 OH TYR A 32 2.634 9.332 1.913 1.00 0.00 O ATOM 0 H TYR A 32 5.843 3.921 -0.231 1.00 0.00 H new ATOM 0 HA TYR A 32 4.169 5.040 -2.329 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.749 5.897 -0.968 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.094 6.740 -2.358 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.229 5.738 1.140 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.503 8.428 -2.078 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.847 7.128 2.609 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.117 9.816 -0.608 1.00 0.00 H new ATOM 0 HH TYR A 32 2.290 10.101 1.412 1.00 0.00 H new ATOM 519 N VAL A 33 5.485 4.276 -4.284 1.00 0.00 N ATOM 520 CA VAL A 33 6.179 3.821 -5.449 1.00 0.00 C ATOM 521 C VAL A 33 5.991 4.805 -6.577 1.00 0.00 C ATOM 522 O VAL A 33 5.145 5.719 -6.502 1.00 0.00 O ATOM 523 CB VAL A 33 5.740 2.397 -5.908 1.00 0.00 C ATOM 524 CG1 VAL A 33 6.232 1.333 -4.945 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.232 2.318 -6.029 1.00 0.00 C ATOM 0 H VAL A 33 4.535 4.599 -4.468 1.00 0.00 H new ATOM 0 HA VAL A 33 7.233 3.754 -5.180 1.00 0.00 H new ATOM 0 HB VAL A 33 6.188 2.213 -6.885 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.910 0.351 -5.292 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.321 1.362 -4.896 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.819 1.521 -3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.945 1.317 -6.350 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.778 2.533 -5.062 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.887 3.047 -6.762 1.00 0.00 H new ATOM 535 N PHE A 34 6.778 4.650 -7.575 1.00 0.00 N ATOM 536 CA PHE A 34 6.718 5.464 -8.746 1.00 0.00 C ATOM 537 C PHE A 34 6.852 4.559 -9.941 1.00 0.00 C ATOM 538 O PHE A 34 7.955 4.055 -10.191 1.00 0.00 O ATOM 539 CB PHE A 34 7.817 6.538 -8.737 1.00 0.00 C ATOM 540 CG PHE A 34 7.751 7.484 -9.907 1.00 0.00 C ATOM 541 CD1 PHE A 34 8.502 7.254 -11.048 1.00 0.00 C ATOM 542 CD2 PHE A 34 6.931 8.593 -9.868 1.00 0.00 C ATOM 543 CE1 PHE A 34 8.433 8.111 -12.121 1.00 0.00 C ATOM 544 CE2 PHE A 34 6.859 9.455 -10.940 1.00 0.00 C ATOM 545 CZ PHE A 34 7.612 9.214 -12.068 1.00 0.00 C ATOM 546 OXT PHE A 34 5.846 4.296 -10.614 1.00 0.00 O ATOM 0 H PHE A 34 7.505 3.935 -7.608 1.00 0.00 H new ATOM 0 HA PHE A 34 5.767 5.995 -8.782 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.744 7.112 -7.813 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.791 6.048 -8.732 1.00 0.00 H new ATOM 0 HD1 PHE A 34 9.150 6.391 -11.095 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.338 8.788 -8.986 1.00 0.00 H new ATOM 0 HE1 PHE A 34 9.023 7.919 -13.005 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.213 10.319 -10.896 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.558 9.889 -12.909 1.00 0.00 H new TER 556 PHE A 34