USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 18 HIS : no HD1:sc= -49.5! C(o=-57!,f=-48!) USER MOD Set 1.2: A 37 CYS SG : rot -132:sc= -7.64! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.803 USER MOD Single : A 17 ASN : amide:sc= -0.134 K(o=-0.13,f=-0.71) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -110:sc= 0 (180deg=-0.04) USER MOD Single : A 50 SER OG : rot -53:sc= 0.035 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.258 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0589 X(o=-0.059,f=-0.46) USER MOD Single : A 59 LYS NZ :NH3+ -129:sc= -0.0281 (180deg=-0.42) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -6.451 -2.952 -2.251 1.00 0.00 N ATOM 145 CA ARG A 12 -7.522 -3.935 -2.392 1.00 0.00 C ATOM 146 C ARG A 12 -7.934 -4.485 -1.022 1.00 0.00 C ATOM 147 O ARG A 12 -8.807 -3.922 -0.365 1.00 0.00 O ATOM 148 CB ARG A 12 -7.109 -5.075 -3.344 1.00 0.00 C ATOM 149 CG ARG A 12 -5.631 -5.088 -3.726 1.00 0.00 C ATOM 150 CD ARG A 12 -4.816 -5.973 -2.797 1.00 0.00 C ATOM 151 NE ARG A 12 -4.371 -5.252 -1.603 1.00 0.00 N ATOM 152 CZ ARG A 12 -3.096 -5.074 -1.264 1.00 0.00 C ATOM 153 NH1 ARG A 12 -2.117 -5.569 -2.012 1.00 0.00 N ATOM 154 NH2 ARG A 12 -2.796 -4.396 -0.163 1.00 0.00 N ATOM 0 HA ARG A 12 -8.385 -3.434 -2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.357 -6.028 -2.876 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.704 -5.003 -4.254 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.524 -5.441 -4.752 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.239 -4.071 -3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.415 -6.834 -2.499 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.948 -6.358 -3.332 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.086 -4.860 -0.990 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.337 -6.093 -2.859 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.145 -5.425 -1.740 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.541 -4.014 0.419 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.820 -4.257 0.101 1.00 0.00 H new ATOM 168 N VAL A 13 -7.299 -5.578 -0.593 1.00 0.00 N ATOM 169 CA VAL A 13 -7.600 -6.189 0.701 1.00 0.00 C ATOM 170 C VAL A 13 -6.782 -7.460 0.904 1.00 0.00 C ATOM 171 O VAL A 13 -7.003 -8.465 0.229 1.00 0.00 O ATOM 172 CB VAL A 13 -9.102 -6.528 0.857 1.00 0.00 C ATOM 173 CG1 VAL A 13 -9.828 -5.417 1.602 1.00 0.00 C ATOM 174 CG2 VAL A 13 -9.750 -6.788 -0.498 1.00 0.00 C ATOM 0 H VAL A 13 -6.572 -6.058 -1.124 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.335 -5.451 1.458 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.182 -7.442 1.445 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.883 -5.674 1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.389 -5.296 2.592 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -9.733 -4.484 1.047 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.805 -7.024 -0.358 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.657 -5.899 -1.122 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -9.252 -7.627 -0.984 1.00 0.00 H new ATOM 184 N THR A 14 -5.830 -7.405 1.834 1.00 0.00 N ATOM 185 CA THR A 14 -4.969 -8.551 2.123 1.00 0.00 C ATOM 186 C THR A 14 -4.333 -9.085 0.845 1.00 0.00 C ATOM 187 O THR A 14 -4.470 -8.485 -0.222 1.00 0.00 O ATOM 188 CB THR A 14 -5.760 -9.659 2.827 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.153 -9.400 2.771 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.384 -9.822 4.283 1.00 0.00 C ATOM 0 H THR A 14 -5.635 -6.579 2.400 1.00 0.00 H new ATOM 0 HA THR A 14 -4.174 -8.216 2.790 1.00 0.00 H new ATOM 0 HB THR A 14 -5.510 -10.576 2.294 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.638 -10.120 3.225 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.979 -10.621 4.725 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.326 -10.072 4.360 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.576 -8.890 4.815 1.00 0.00 H new ATOM 198 N CYS A 15 -3.616 -10.198 0.957 1.00 0.00 N ATOM 199 CA CYS A 15 -2.941 -10.772 -0.198 1.00 0.00 C ATOM 200 C CYS A 15 -3.895 -11.504 -1.134 1.00 0.00 C ATOM 201 O CYS A 15 -4.706 -12.322 -0.700 1.00 0.00 O ATOM 202 CB CYS A 15 -1.818 -11.705 0.229 1.00 0.00 C ATOM 203 SG CYS A 15 -0.320 -11.494 -0.775 1.00 0.00 S ATOM 0 H CYS A 15 -3.489 -10.715 1.827 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.519 -9.932 -0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.578 -11.524 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.159 -12.737 0.154 1.00 0.00 H new ATOM 208 N PRO A 16 -3.789 -11.228 -2.452 1.00 0.00 N ATOM 209 CA PRO A 16 -4.623 -11.877 -3.462 1.00 0.00 C ATOM 210 C PRO A 16 -4.357 -13.374 -3.519 1.00 0.00 C ATOM 211 O PRO A 16 -5.162 -14.139 -4.047 1.00 0.00 O ATOM 212 CB PRO A 16 -4.204 -11.207 -4.775 1.00 0.00 C ATOM 213 CG PRO A 16 -2.840 -10.674 -4.511 1.00 0.00 C ATOM 214 CD PRO A 16 -2.832 -10.282 -3.060 1.00 0.00 C ATOM 0 HA PRO A 16 -5.687 -11.770 -3.250 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.197 -11.921 -5.599 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.894 -10.409 -5.050 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.079 -11.426 -4.718 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.624 -9.817 -5.149 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.838 -10.377 -2.622 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.144 -9.247 -2.920 1.00 0.00 H new ATOM 222 N ASN A 17 -3.232 -13.792 -2.937 1.00 0.00 N ATOM 223 CA ASN A 17 -2.868 -15.198 -2.884 1.00 0.00 C ATOM 224 C ASN A 17 -2.965 -15.695 -1.445 1.00 0.00 C ATOM 225 O ASN A 17 -3.065 -16.894 -1.188 1.00 0.00 O ATOM 226 CB ASN A 17 -1.451 -15.406 -3.424 1.00 0.00 C ATOM 227 CG ASN A 17 -1.390 -16.494 -4.477 1.00 0.00 C ATOM 228 OD1 ASN A 17 -2.293 -16.626 -5.304 1.00 0.00 O ATOM 229 ND2 ASN A 17 -0.321 -17.282 -4.453 1.00 0.00 N ATOM 0 H ASN A 17 -2.557 -13.168 -2.495 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.557 -15.768 -3.508 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.086 -14.471 -3.849 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.785 -15.663 -2.600 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.225 -18.032 -5.138 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.404 -17.137 -3.750 1.00 0.00 H new ATOM 236 N HIS A 18 -3.059 -14.764 -0.509 1.00 0.00 N ATOM 237 CA HIS A 18 -3.255 -15.119 0.875 1.00 0.00 C ATOM 238 C HIS A 18 -4.127 -14.088 1.550 1.00 0.00 C ATOM 239 O HIS A 18 -3.644 -13.132 2.174 1.00 0.00 O ATOM 240 CB HIS A 18 -1.980 -15.350 1.667 1.00 0.00 C ATOM 241 CG HIS A 18 -0.751 -14.770 1.120 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.447 -14.724 -0.198 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.185 -14.113 1.798 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.664 -14.025 -0.290 1.00 0.00 C ATOM 245 NE2 HIS A 18 1.078 -13.634 0.902 1.00 0.00 N ATOM 0 H HIS A 18 -3.002 -13.761 -0.688 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.752 -16.089 0.864 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.126 -14.952 2.671 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.833 -16.425 1.769 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.225 -13.985 2.870 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.170 -13.801 -1.217 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.909 -13.079 1.107 1.00 0.00 H new ATOM 253 N PRO A 19 -5.449 -14.329 1.458 1.00 0.00 N ATOM 254 CA PRO A 19 -6.488 -13.499 2.072 1.00 0.00 C ATOM 255 C PRO A 19 -6.469 -13.697 3.569 1.00 0.00 C ATOM 256 O PRO A 19 -7.500 -13.855 4.222 1.00 0.00 O ATOM 257 CB PRO A 19 -7.774 -14.062 1.480 1.00 0.00 C ATOM 258 CG PRO A 19 -7.445 -15.491 1.238 1.00 0.00 C ATOM 259 CD PRO A 19 -6.028 -15.500 0.779 1.00 0.00 C ATOM 0 HA PRO A 19 -6.366 -12.432 1.888 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.614 -13.954 2.167 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.049 -13.551 0.557 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.567 -16.081 2.146 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.104 -15.924 0.485 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.519 -16.422 1.061 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.955 -15.414 -0.305 1.00 0.00 H new ATOM 267 N ASP A 20 -5.263 -13.685 4.086 1.00 0.00 N ATOM 268 CA ASP A 20 -5.003 -13.855 5.482 1.00 0.00 C ATOM 269 C ASP A 20 -3.746 -13.067 5.808 1.00 0.00 C ATOM 270 O ASP A 20 -3.716 -12.268 6.744 1.00 0.00 O ATOM 271 CB ASP A 20 -4.819 -15.335 5.831 1.00 0.00 C ATOM 272 CG ASP A 20 -5.835 -15.818 6.847 1.00 0.00 C ATOM 273 OD1 ASP A 20 -6.378 -14.975 7.590 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.087 -17.040 6.900 1.00 0.00 O ATOM 0 H ASP A 20 -4.420 -13.553 3.527 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.847 -13.493 6.070 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.904 -15.933 4.924 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.814 -15.491 6.223 1.00 0.00 H new ATOM 279 N ALA A 21 -2.711 -13.288 4.997 1.00 0.00 N ATOM 280 CA ALA A 21 -1.451 -12.584 5.172 1.00 0.00 C ATOM 281 C ALA A 21 -1.558 -11.160 4.661 1.00 0.00 C ATOM 282 O ALA A 21 -1.496 -10.911 3.452 1.00 0.00 O ATOM 283 CB ALA A 21 -0.322 -13.289 4.471 1.00 0.00 C ATOM 0 H ALA A 21 -2.725 -13.946 4.218 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.235 -12.568 6.240 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.604 -12.734 4.624 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.213 -14.295 4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.537 -13.349 3.404 1.00 0.00 H new ATOM 289 N ILE A 22 -1.765 -10.268 5.612 1.00 0.00 N ATOM 290 CA ILE A 22 -1.926 -8.848 5.335 1.00 0.00 C ATOM 291 C ILE A 22 -0.602 -8.194 4.911 1.00 0.00 C ATOM 292 O ILE A 22 0.241 -7.885 5.753 1.00 0.00 O ATOM 293 CB ILE A 22 -2.482 -8.091 6.556 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.611 -8.886 7.220 1.00 0.00 C ATOM 295 CG2 ILE A 22 -2.971 -6.717 6.133 1.00 0.00 C ATOM 296 CD1 ILE A 22 -4.244 -8.169 8.394 1.00 0.00 C ATOM 0 H ILE A 22 -1.827 -10.506 6.602 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.638 -8.780 4.512 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.682 -7.970 7.287 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.380 -9.100 6.477 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.219 -9.845 7.558 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.363 -6.187 7.001 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.143 -6.152 5.706 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.759 -6.825 5.388 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.035 -8.789 8.816 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.487 -7.979 9.155 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.666 -7.222 8.057 1.00 0.00 H new ATOM 308 N LEU A 23 -0.431 -7.982 3.600 1.00 0.00 N ATOM 309 CA LEU A 23 0.783 -7.360 3.053 1.00 0.00 C ATOM 310 C LEU A 23 1.278 -6.211 3.930 1.00 0.00 C ATOM 311 O LEU A 23 0.492 -5.498 4.534 1.00 0.00 O ATOM 312 CB LEU A 23 0.505 -6.805 1.653 1.00 0.00 C ATOM 313 CG LEU A 23 0.592 -7.812 0.510 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.783 -8.380 0.193 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.205 -7.157 -0.721 1.00 0.00 C ATOM 0 H LEU A 23 -1.123 -8.234 2.894 1.00 0.00 H new ATOM 0 HA LEU A 23 1.549 -8.135 3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.492 -6.364 1.649 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.211 -5.998 1.456 1.00 0.00 H new ATOM 0 HG LEU A 23 1.235 -8.637 0.818 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.701 -9.096 -0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.182 -8.880 1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.452 -7.571 -0.099 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.262 -7.885 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.585 -6.316 -1.032 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.207 -6.800 -0.482 1.00 0.00 H new ATOM 327 N VAL A 24 2.582 -6.008 3.990 1.00 0.00 N ATOM 328 CA VAL A 24 3.113 -4.917 4.787 1.00 0.00 C ATOM 329 C VAL A 24 3.437 -3.739 3.933 1.00 0.00 C ATOM 330 O VAL A 24 4.021 -3.862 2.861 1.00 0.00 O ATOM 331 CB VAL A 24 4.345 -5.306 5.578 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.701 -4.207 6.569 1.00 0.00 C ATOM 333 CG2 VAL A 24 4.068 -6.621 6.274 1.00 0.00 C ATOM 0 H VAL A 24 3.281 -6.572 3.507 1.00 0.00 H new ATOM 0 HA VAL A 24 2.327 -4.659 5.496 1.00 0.00 H new ATOM 0 HB VAL A 24 5.202 -5.430 4.916 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.588 -4.498 7.132 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.901 -3.281 6.029 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.869 -4.054 7.257 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.944 -6.919 6.850 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.216 -6.506 6.943 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.845 -7.386 5.531 1.00 0.00 H new ATOM 343 N GLU A 25 3.036 -2.599 4.423 1.00 0.00 N ATOM 344 CA GLU A 25 3.242 -1.369 3.729 1.00 0.00 C ATOM 345 C GLU A 25 4.710 -1.094 3.506 1.00 0.00 C ATOM 346 O GLU A 25 5.330 -0.399 4.294 1.00 0.00 O ATOM 347 CB GLU A 25 2.606 -0.211 4.502 1.00 0.00 C ATOM 348 CG GLU A 25 1.229 0.187 3.992 1.00 0.00 C ATOM 349 CD GLU A 25 1.260 1.446 3.145 1.00 0.00 C ATOM 350 OE1 GLU A 25 2.108 2.323 3.416 1.00 0.00 O ATOM 351 OE2 GLU A 25 0.434 1.556 2.216 1.00 0.00 O ATOM 0 H GLU A 25 2.556 -2.502 5.318 1.00 0.00 H new ATOM 0 HA GLU A 25 2.765 -1.458 2.753 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.527 -0.488 5.553 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.266 0.654 4.449 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.813 -0.631 3.404 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.562 0.341 4.840 1.00 0.00 H new ATOM 358 N ASP A 26 5.259 -1.663 2.438 1.00 0.00 N ATOM 359 CA ASP A 26 6.660 -1.469 2.072 1.00 0.00 C ATOM 360 C ASP A 26 7.613 -2.522 2.620 1.00 0.00 C ATOM 361 O ASP A 26 7.615 -2.837 3.809 1.00 0.00 O ATOM 362 CB ASP A 26 7.158 -0.078 2.488 1.00 0.00 C ATOM 363 CG ASP A 26 6.187 1.025 2.112 1.00 0.00 C ATOM 364 OD1 ASP A 26 5.286 0.766 1.288 1.00 0.00 O ATOM 365 OD2 ASP A 26 6.327 2.147 2.644 1.00 0.00 O ATOM 0 H ASP A 26 4.746 -2.272 1.801 1.00 0.00 H new ATOM 0 HA ASP A 26 6.670 -1.570 0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.321 -0.062 3.566 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.122 0.115 2.017 1.00 0.00 H new ATOM 370 N TYR A 27 8.462 -3.017 1.721 1.00 0.00 N ATOM 371 CA TYR A 27 9.486 -3.993 2.057 1.00 0.00 C ATOM 372 C TYR A 27 10.757 -3.667 1.294 1.00 0.00 C ATOM 373 O TYR A 27 10.811 -3.774 0.069 1.00 0.00 O ATOM 374 CB TYR A 27 9.042 -5.414 1.735 1.00 0.00 C ATOM 375 CG TYR A 27 10.148 -6.440 1.864 1.00 0.00 C ATOM 376 CD1 TYR A 27 10.559 -6.894 3.112 1.00 0.00 C ATOM 377 CD2 TYR A 27 10.782 -6.954 0.739 1.00 0.00 C ATOM 378 CE1 TYR A 27 11.569 -7.829 3.235 1.00 0.00 C ATOM 379 CE2 TYR A 27 11.792 -7.890 0.854 1.00 0.00 C ATOM 380 CZ TYR A 27 12.182 -8.324 2.103 1.00 0.00 C ATOM 381 OH TYR A 27 13.189 -9.255 2.221 1.00 0.00 O ATOM 0 H TYR A 27 8.455 -2.749 0.737 1.00 0.00 H new ATOM 0 HA TYR A 27 9.666 -3.940 3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.223 -5.689 2.400 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.650 -5.441 0.718 1.00 0.00 H new ATOM 0 HD1 TYR A 27 10.081 -6.509 4.001 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.480 -6.616 -0.241 1.00 0.00 H new ATOM 0 HE1 TYR A 27 11.877 -8.170 4.212 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.274 -8.280 -0.031 1.00 0.00 H new ATOM 0 HH TYR A 27 13.513 -9.501 1.329 1.00 0.00 H new ATOM 391 N ARG A 28 11.778 -3.245 2.038 1.00 0.00 N ATOM 392 CA ARG A 28 13.055 -2.875 1.452 1.00 0.00 C ATOM 393 C ARG A 28 12.882 -1.641 0.576 1.00 0.00 C ATOM 394 O ARG A 28 13.237 -1.645 -0.603 1.00 0.00 O ATOM 395 CB ARG A 28 13.622 -4.033 0.631 1.00 0.00 C ATOM 396 CG ARG A 28 15.139 -4.059 0.582 1.00 0.00 C ATOM 397 CD ARG A 28 15.737 -4.462 1.921 1.00 0.00 C ATOM 398 NE ARG A 28 15.864 -3.325 2.830 1.00 0.00 N ATOM 399 CZ ARG A 28 16.692 -2.303 2.631 1.00 0.00 C ATOM 400 NH1 ARG A 28 17.471 -2.271 1.557 1.00 0.00 N ATOM 401 NH2 ARG A 28 16.742 -1.310 3.509 1.00 0.00 N ATOM 0 H ARG A 28 11.740 -3.152 3.053 1.00 0.00 H new ATOM 0 HA ARG A 28 13.758 -2.647 2.253 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.264 -4.974 1.050 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.235 -3.970 -0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.467 -4.757 -0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.511 -3.074 0.299 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.111 -5.226 2.382 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.718 -4.908 1.760 1.00 0.00 H new ATOM 0 HE ARG A 28 15.283 -3.314 3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.437 -3.032 0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.104 -1.485 1.409 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.146 -1.330 4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.377 -0.526 3.357 1.00 0.00 H new ATOM 415 N ALA A 29 12.307 -0.592 1.160 1.00 0.00 N ATOM 416 CA ALA A 29 12.059 0.640 0.428 1.00 0.00 C ATOM 417 C ALA A 29 11.084 0.372 -0.706 1.00 0.00 C ATOM 418 O ALA A 29 11.182 0.963 -1.783 1.00 0.00 O ATOM 419 CB ALA A 29 13.361 1.215 -0.111 1.00 0.00 C ATOM 0 H ALA A 29 12.006 -0.574 2.135 1.00 0.00 H new ATOM 0 HA ALA A 29 11.623 1.373 1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.154 2.136 -0.655 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.036 1.427 0.718 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.827 0.494 -0.782 1.00 0.00 H new ATOM 425 N GLY A 30 10.153 -0.548 -0.463 1.00 0.00 N ATOM 426 CA GLY A 30 9.185 -0.907 -1.477 1.00 0.00 C ATOM 427 C GLY A 30 7.741 -0.690 -1.053 1.00 0.00 C ATOM 428 O GLY A 30 7.460 0.034 -0.103 1.00 0.00 O ATOM 0 H GLY A 30 10.055 -1.049 0.420 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.381 -0.323 -2.376 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.322 -1.955 -1.742 1.00 0.00 H new ATOM 432 N ASP A 31 6.835 -1.316 -1.796 1.00 0.00 N ATOM 433 CA ASP A 31 5.400 -1.208 -1.531 1.00 0.00 C ATOM 434 C ASP A 31 4.899 -2.416 -0.741 1.00 0.00 C ATOM 435 O ASP A 31 5.679 -3.256 -0.298 1.00 0.00 O ATOM 436 CB ASP A 31 4.606 -1.028 -2.835 1.00 0.00 C ATOM 437 CG ASP A 31 5.472 -0.589 -4.005 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.409 0.207 -3.786 1.00 0.00 O ATOM 439 OD2 ASP A 31 5.207 -1.038 -5.141 1.00 0.00 O ATOM 0 H ASP A 31 7.069 -1.908 -2.593 1.00 0.00 H new ATOM 0 HA ASP A 31 5.238 -0.319 -0.922 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.115 -1.968 -3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.820 -0.290 -2.676 1.00 0.00 H new ATOM 444 N MET A 32 3.592 -2.468 -0.541 1.00 0.00 N ATOM 445 CA MET A 32 2.953 -3.544 0.219 1.00 0.00 C ATOM 446 C MET A 32 3.533 -4.921 -0.123 1.00 0.00 C ATOM 447 O MET A 32 3.244 -5.489 -1.160 1.00 0.00 O ATOM 448 CB MET A 32 1.466 -3.534 -0.054 1.00 0.00 C ATOM 449 CG MET A 32 0.777 -2.256 0.395 1.00 0.00 C ATOM 450 SD MET A 32 -0.718 -1.903 -0.550 1.00 0.00 S ATOM 451 CE MET A 32 -1.586 -0.815 0.579 1.00 0.00 C ATOM 0 H MET A 32 2.940 -1.769 -0.898 1.00 0.00 H new ATOM 0 HA MET A 32 3.146 -3.364 1.277 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.300 -3.671 -1.122 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.006 -4.383 0.452 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.523 -2.337 1.452 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.470 -1.420 0.297 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.460 -1.329 0.980 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.923 -0.536 1.397 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.904 0.082 0.048 1.00 0.00 H new ATOM 461 N ILE A 33 4.344 -5.444 0.771 1.00 0.00 N ATOM 462 CA ILE A 33 4.980 -6.741 0.608 1.00 0.00 C ATOM 463 C ILE A 33 4.158 -7.826 1.264 1.00 0.00 C ATOM 464 O ILE A 33 3.755 -7.720 2.416 1.00 0.00 O ATOM 465 CB ILE A 33 6.375 -6.682 1.257 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.336 -7.675 0.617 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.269 -6.924 2.753 1.00 0.00 C ATOM 468 CD1 ILE A 33 6.805 -9.079 0.586 1.00 0.00 C ATOM 0 H ILE A 33 4.586 -4.977 1.645 1.00 0.00 H new ATOM 0 HA ILE A 33 5.063 -6.974 -0.454 1.00 0.00 H new ATOM 0 HB ILE A 33 6.780 -5.684 1.089 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.554 -7.354 -0.401 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.279 -7.662 1.164 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.262 -6.880 3.200 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.635 -6.159 3.201 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.834 -7.907 2.933 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.539 -9.735 0.118 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.613 -9.418 1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.878 -9.105 0.014 1.00 0.00 H new ATOM 480 N CYS A 34 3.928 -8.880 0.533 1.00 0.00 N ATOM 481 CA CYS A 34 3.188 -9.988 1.052 1.00 0.00 C ATOM 482 C CYS A 34 4.158 -11.023 1.581 1.00 0.00 C ATOM 483 O CYS A 34 4.724 -11.772 0.805 1.00 0.00 O ATOM 484 CB CYS A 34 2.374 -10.555 -0.066 1.00 0.00 C ATOM 485 SG CYS A 34 0.946 -11.510 0.462 1.00 0.00 S ATOM 0 H CYS A 34 4.246 -8.992 -0.430 1.00 0.00 H new ATOM 0 HA CYS A 34 2.532 -9.680 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.034 -9.738 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.014 -11.190 -0.679 1.00 0.00 H new ATOM 490 N PRO A 35 4.374 -11.078 2.906 1.00 0.00 N ATOM 491 CA PRO A 35 5.323 -12.015 3.512 1.00 0.00 C ATOM 492 C PRO A 35 5.125 -13.467 3.098 1.00 0.00 C ATOM 493 O PRO A 35 5.964 -14.307 3.402 1.00 0.00 O ATOM 494 CB PRO A 35 5.097 -11.859 5.024 1.00 0.00 C ATOM 495 CG PRO A 35 3.847 -11.060 5.167 1.00 0.00 C ATOM 496 CD PRO A 35 3.724 -10.234 3.920 1.00 0.00 C ATOM 0 HA PRO A 35 6.336 -11.782 3.185 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.997 -12.831 5.507 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.940 -11.354 5.495 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.982 -11.712 5.287 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.892 -10.424 6.051 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.683 -10.031 3.670 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.221 -9.269 4.023 1.00 0.00 H new ATOM 504 N GLU A 36 4.070 -13.764 2.358 1.00 0.00 N ATOM 505 CA GLU A 36 3.863 -15.134 1.906 1.00 0.00 C ATOM 506 C GLU A 36 4.304 -15.316 0.471 1.00 0.00 C ATOM 507 O GLU A 36 5.196 -16.112 0.210 1.00 0.00 O ATOM 508 CB GLU A 36 2.435 -15.574 2.108 1.00 0.00 C ATOM 509 CG GLU A 36 2.099 -15.958 3.541 1.00 0.00 C ATOM 510 CD GLU A 36 3.063 -16.975 4.119 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.359 -17.972 3.428 1.00 0.00 O ATOM 512 OE2 GLU A 36 3.521 -16.775 5.263 1.00 0.00 O ATOM 0 H GLU A 36 3.358 -13.096 2.062 1.00 0.00 H new ATOM 0 HA GLU A 36 4.490 -15.778 2.522 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.770 -14.769 1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.233 -16.426 1.458 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.106 -15.063 4.163 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.087 -16.362 3.576 1.00 0.00 H new ATOM 519 N CYS A 37 3.802 -14.514 -0.455 1.00 0.00 N ATOM 520 CA CYS A 37 4.315 -14.621 -1.807 1.00 0.00 C ATOM 521 C CYS A 37 5.411 -13.595 -1.932 1.00 0.00 C ATOM 522 O CYS A 37 6.312 -13.735 -2.731 1.00 0.00 O ATOM 523 CB CYS A 37 3.259 -14.487 -2.915 1.00 0.00 C ATOM 524 SG CYS A 37 2.123 -13.096 -2.756 1.00 0.00 S ATOM 0 H CYS A 37 3.075 -13.814 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 37 4.692 -15.632 -1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.773 -14.403 -3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.675 -15.407 -2.946 1.00 0.00 H new ATOM 0 HG CYS A 37 0.903 -13.510 -2.930 1.00 0.00 H new ATOM 529 N GLY A 38 5.305 -12.567 -1.097 1.00 0.00 N ATOM 530 CA GLY A 38 6.274 -11.496 -1.039 1.00 0.00 C ATOM 531 C GLY A 38 6.138 -10.515 -2.170 1.00 0.00 C ATOM 532 O GLY A 38 7.117 -9.923 -2.625 1.00 0.00 O ATOM 0 H GLY A 38 4.534 -12.459 -0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.166 -10.967 -0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.278 -11.921 -1.053 1.00 0.00 H new ATOM 536 N LEU A 39 4.912 -10.355 -2.622 1.00 0.00 N ATOM 537 CA LEU A 39 4.624 -9.451 -3.711 1.00 0.00 C ATOM 538 C LEU A 39 4.956 -8.031 -3.292 1.00 0.00 C ATOM 539 O LEU A 39 5.819 -7.828 -2.428 1.00 0.00 O ATOM 540 CB LEU A 39 3.173 -9.594 -4.181 1.00 0.00 C ATOM 541 CG LEU A 39 2.119 -8.971 -3.267 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.444 -7.798 -3.949 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.091 -10.005 -2.872 1.00 0.00 C ATOM 0 H LEU A 39 4.097 -10.842 -2.249 1.00 0.00 H new ATOM 0 HA LEU A 39 5.249 -9.707 -4.566 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.084 -9.143 -5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.949 -10.655 -4.294 1.00 0.00 H new ATOM 0 HG LEU A 39 2.617 -8.607 -2.368 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.697 -7.369 -3.281 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.189 -7.041 -4.194 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.959 -8.139 -4.864 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.346 -9.547 -2.221 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.602 -10.392 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.582 -10.822 -2.344 1.00 0.00 H new ATOM 555 N VAL A 40 4.233 -7.060 -3.833 1.00 0.00 N ATOM 556 CA VAL A 40 4.400 -5.654 -3.513 1.00 0.00 C ATOM 557 C VAL A 40 3.107 -4.976 -3.981 1.00 0.00 C ATOM 558 O VAL A 40 2.512 -5.461 -4.940 1.00 0.00 O ATOM 559 CB VAL A 40 5.616 -5.054 -4.259 1.00 0.00 C ATOM 560 CG1 VAL A 40 5.643 -3.542 -4.127 1.00 0.00 C ATOM 561 CG2 VAL A 40 6.917 -5.657 -3.748 1.00 0.00 C ATOM 0 H VAL A 40 3.500 -7.234 -4.520 1.00 0.00 H new ATOM 0 HA VAL A 40 4.582 -5.507 -2.448 1.00 0.00 H new ATOM 0 HB VAL A 40 5.515 -5.302 -5.316 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.507 -3.146 -4.660 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.731 -3.123 -4.552 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.710 -3.270 -3.074 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.757 -5.220 -4.287 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.021 -5.448 -2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.905 -6.735 -3.907 1.00 0.00 H new ATOM 571 N VAL A 41 2.676 -3.860 -3.396 1.00 0.00 N ATOM 572 CA VAL A 41 1.463 -3.172 -3.865 1.00 0.00 C ATOM 573 C VAL A 41 1.460 -1.761 -3.294 1.00 0.00 C ATOM 574 O VAL A 41 1.911 -1.545 -2.171 1.00 0.00 O ATOM 575 CB VAL A 41 0.123 -3.834 -3.442 1.00 0.00 C ATOM 576 CG1 VAL A 41 -1.057 -3.017 -3.944 1.00 0.00 C ATOM 577 CG2 VAL A 41 -0.001 -5.260 -3.934 1.00 0.00 C ATOM 0 H VAL A 41 3.139 -3.413 -2.605 1.00 0.00 H new ATOM 0 HA VAL A 41 1.508 -3.209 -4.953 1.00 0.00 H new ATOM 0 HB VAL A 41 0.117 -3.859 -2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.987 -3.496 -3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.010 -2.013 -3.522 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.021 -2.956 -5.032 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.956 -5.675 -3.610 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.051 -5.275 -5.023 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.812 -5.858 -3.524 1.00 0.00 H new ATOM 587 N GLY A 42 0.954 -0.802 -4.052 1.00 0.00 N ATOM 588 CA GLY A 42 0.915 0.549 -3.575 1.00 0.00 C ATOM 589 C GLY A 42 2.024 1.358 -4.178 1.00 0.00 C ATOM 590 O GLY A 42 2.628 0.946 -5.168 1.00 0.00 O ATOM 0 H GLY A 42 0.572 -0.942 -4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.046 0.999 -3.823 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.001 0.559 -2.488 1.00 0.00 H new ATOM 594 N ASP A 43 2.299 2.501 -3.581 1.00 0.00 N ATOM 595 CA ASP A 43 3.350 3.381 -4.055 1.00 0.00 C ATOM 596 C ASP A 43 2.812 4.383 -5.073 1.00 0.00 C ATOM 597 O ASP A 43 3.087 5.579 -4.983 1.00 0.00 O ATOM 598 CB ASP A 43 4.515 2.593 -4.664 1.00 0.00 C ATOM 599 CG ASP A 43 5.853 3.265 -4.429 1.00 0.00 C ATOM 600 OD1 ASP A 43 6.014 3.913 -3.374 1.00 0.00 O ATOM 601 OD2 ASP A 43 6.740 3.142 -5.299 1.00 0.00 O ATOM 0 H ASP A 43 1.804 2.845 -2.758 1.00 0.00 H new ATOM 0 HA ASP A 43 3.723 3.927 -3.188 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.535 1.591 -4.236 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.352 2.479 -5.736 1.00 0.00 H new ATOM 606 N ARG A 44 2.046 3.888 -6.039 1.00 0.00 N ATOM 607 CA ARG A 44 1.473 4.745 -7.073 1.00 0.00 C ATOM 608 C ARG A 44 0.297 5.552 -6.527 1.00 0.00 C ATOM 609 O ARG A 44 -0.793 5.019 -6.319 1.00 0.00 O ATOM 610 CB ARG A 44 1.021 3.899 -8.268 1.00 0.00 C ATOM 611 CG ARG A 44 0.309 4.698 -9.350 1.00 0.00 C ATOM 612 CD ARG A 44 0.827 4.355 -10.739 1.00 0.00 C ATOM 613 NE ARG A 44 -0.081 3.460 -11.456 1.00 0.00 N ATOM 614 CZ ARG A 44 -0.038 2.132 -11.373 1.00 0.00 C ATOM 615 NH1 ARG A 44 0.861 1.532 -10.603 1.00 0.00 N ATOM 616 NH2 ARG A 44 -0.902 1.399 -12.062 1.00 0.00 N ATOM 0 H ARG A 44 1.807 2.900 -6.129 1.00 0.00 H new ATOM 0 HA ARG A 44 2.243 5.444 -7.400 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.891 3.409 -8.704 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.356 3.112 -7.913 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.762 4.500 -9.302 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.445 5.763 -9.164 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.961 5.272 -11.313 1.00 0.00 H new ATOM 0 HD3 ARG A 44 1.807 3.886 -10.655 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.791 3.879 -12.057 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.527 2.089 -10.068 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.886 0.514 -10.546 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.598 1.853 -12.654 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.871 0.381 -12.000 1.00 0.00 H new ATOM 630 N VAL A 45 0.528 6.842 -6.301 1.00 0.00 N ATOM 631 CA VAL A 45 -0.509 7.727 -5.784 1.00 0.00 C ATOM 632 C VAL A 45 -1.061 8.621 -6.892 1.00 0.00 C ATOM 633 O VAL A 45 -0.332 9.024 -7.798 1.00 0.00 O ATOM 634 CB VAL A 45 0.028 8.608 -4.637 1.00 0.00 C ATOM 635 CG1 VAL A 45 1.257 9.384 -5.086 1.00 0.00 C ATOM 636 CG2 VAL A 45 -1.055 9.551 -4.128 1.00 0.00 C ATOM 0 H VAL A 45 1.425 7.297 -6.468 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.310 7.096 -5.398 1.00 0.00 H new ATOM 0 HB VAL A 45 0.321 7.956 -3.814 1.00 0.00 H new ATOM 0 HG11 VAL A 45 1.620 9.999 -4.262 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.037 8.686 -5.389 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.995 10.024 -5.929 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -0.654 10.163 -3.320 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.387 10.197 -4.941 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.900 8.969 -3.759 1.00 0.00 H new ATOM 646 N ILE A 46 -2.354 8.922 -6.816 1.00 0.00 N ATOM 647 CA ILE A 46 -3.003 9.764 -7.815 1.00 0.00 C ATOM 648 C ILE A 46 -2.293 11.109 -7.956 1.00 0.00 C ATOM 649 O ILE A 46 -2.016 11.554 -9.069 1.00 0.00 O ATOM 650 CB ILE A 46 -4.490 10.003 -7.471 1.00 0.00 C ATOM 651 CG1 ILE A 46 -5.186 10.766 -8.600 1.00 0.00 C ATOM 652 CG2 ILE A 46 -4.623 10.758 -6.156 1.00 0.00 C ATOM 653 CD1 ILE A 46 -5.877 9.866 -9.601 1.00 0.00 C ATOM 0 H ILE A 46 -2.972 8.596 -6.073 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.942 9.231 -8.764 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.975 9.033 -7.359 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.920 11.447 -8.169 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.450 11.378 -9.121 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -5.678 10.916 -5.932 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.165 10.177 -5.355 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.121 11.722 -6.238 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -6.349 10.475 -10.373 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.144 9.202 -10.060 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -6.637 9.272 -9.093 1.00 0.00 H new ATOM 665 N ASP A 47 -2.002 11.742 -6.815 1.00 0.00 N ATOM 666 CA ASP A 47 -1.318 13.042 -6.773 1.00 0.00 C ATOM 667 C ASP A 47 -1.445 13.810 -8.090 1.00 0.00 C ATOM 668 O ASP A 47 -0.464 13.992 -8.810 1.00 0.00 O ATOM 669 CB ASP A 47 0.159 12.855 -6.420 1.00 0.00 C ATOM 670 CG ASP A 47 0.863 11.887 -7.352 1.00 0.00 C ATOM 671 OD1 ASP A 47 0.363 11.672 -8.475 1.00 0.00 O ATOM 672 OD2 ASP A 47 1.918 11.345 -6.958 1.00 0.00 O ATOM 0 H ASP A 47 -2.233 11.369 -5.894 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.807 13.634 -6.000 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.663 13.821 -6.457 1.00 0.00 H new ATOM 0 HB3 ASP A 47 0.241 12.492 -5.396 1.00 0.00 H new ATOM 677 N VAL A 48 -2.659 14.256 -8.396 1.00 0.00 N ATOM 678 CA VAL A 48 -2.911 15.002 -9.625 1.00 0.00 C ATOM 679 C VAL A 48 -2.015 16.234 -9.715 1.00 0.00 C ATOM 680 O VAL A 48 -1.586 16.625 -10.800 1.00 0.00 O ATOM 681 CB VAL A 48 -4.386 15.440 -9.726 1.00 0.00 C ATOM 682 CG1 VAL A 48 -4.752 16.370 -8.579 1.00 0.00 C ATOM 683 CG2 VAL A 48 -4.660 16.100 -11.070 1.00 0.00 C ATOM 0 H VAL A 48 -3.483 14.114 -7.811 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.684 14.332 -10.454 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.012 14.551 -9.652 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.797 16.667 -8.670 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.603 15.854 -7.630 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.119 17.257 -8.613 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -5.706 16.402 -11.121 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -4.024 16.978 -11.181 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.447 15.394 -11.872 1.00 0.00 H new ATOM 693 N GLY A 49 -1.734 16.841 -8.566 1.00 0.00 N ATOM 694 CA GLY A 49 -0.891 18.021 -8.536 1.00 0.00 C ATOM 695 C GLY A 49 -1.433 19.145 -9.396 1.00 0.00 C ATOM 696 O GLY A 49 -0.791 19.565 -10.360 1.00 0.00 O ATOM 0 H GLY A 49 -2.076 16.536 -7.655 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -0.795 18.369 -7.507 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.110 17.757 -8.878 1.00 0.00 H new ATOM 700 N SER A 50 -2.619 19.633 -9.049 1.00 0.00 N ATOM 701 CA SER A 50 -3.250 20.715 -9.797 1.00 0.00 C ATOM 702 C SER A 50 -4.506 21.207 -9.086 1.00 0.00 C ATOM 703 O SER A 50 -5.490 21.575 -9.727 1.00 0.00 O ATOM 704 CB SER A 50 -3.599 20.249 -11.211 1.00 0.00 C ATOM 705 OG SER A 50 -3.757 21.351 -12.088 1.00 0.00 O ATOM 0 H SER A 50 -3.163 19.297 -8.254 1.00 0.00 H new ATOM 0 HA SER A 50 -2.542 21.542 -9.859 1.00 0.00 H new ATOM 0 HB2 SER A 50 -2.813 19.593 -11.585 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.519 19.664 -11.188 1.00 0.00 H new ATOM 0 HG SER A 50 -4.399 21.984 -11.705 1.00 0.00 H new ATOM 711 N GLU A 51 -4.465 21.209 -7.757 1.00 0.00 N ATOM 712 CA GLU A 51 -5.601 21.655 -6.960 1.00 0.00 C ATOM 713 C GLU A 51 -5.141 22.367 -5.689 1.00 0.00 C ATOM 714 O GLU A 51 -5.900 22.481 -4.727 1.00 0.00 O ATOM 715 CB GLU A 51 -6.490 20.465 -6.594 1.00 0.00 C ATOM 716 CG GLU A 51 -7.538 20.142 -7.648 1.00 0.00 C ATOM 717 CD GLU A 51 -8.590 21.227 -7.773 1.00 0.00 C ATOM 718 OE1 GLU A 51 -9.372 21.409 -6.817 1.00 0.00 O ATOM 719 OE2 GLU A 51 -8.632 21.893 -8.829 1.00 0.00 O ATOM 0 H GLU A 51 -3.658 20.907 -7.211 1.00 0.00 H new ATOM 0 HA GLU A 51 -6.173 22.362 -7.561 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -5.862 19.588 -6.437 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.990 20.673 -5.648 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -7.048 20.003 -8.612 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.022 19.198 -7.397 1.00 0.00 H new ATOM 726 N TRP A 52 -3.896 22.846 -5.696 1.00 0.00 N ATOM 727 CA TRP A 52 -3.330 23.550 -4.547 1.00 0.00 C ATOM 728 C TRP A 52 -3.170 22.620 -3.345 1.00 0.00 C ATOM 729 O TRP A 52 -2.053 22.357 -2.899 1.00 0.00 O ATOM 730 CB TRP A 52 -4.202 24.752 -4.170 1.00 0.00 C ATOM 731 CG TRP A 52 -3.956 25.954 -5.030 1.00 0.00 C ATOM 732 CD1 TRP A 52 -2.761 26.360 -5.549 1.00 0.00 C ATOM 733 CD2 TRP A 52 -4.931 26.906 -5.472 1.00 0.00 C ATOM 734 NE1 TRP A 52 -2.931 27.506 -6.287 1.00 0.00 N ATOM 735 CE2 TRP A 52 -4.255 27.861 -6.255 1.00 0.00 C ATOM 736 CE3 TRP A 52 -6.309 27.042 -5.283 1.00 0.00 C ATOM 737 CZ2 TRP A 52 -4.911 28.937 -6.847 1.00 0.00 C ATOM 738 CZ3 TRP A 52 -6.959 28.111 -5.871 1.00 0.00 C ATOM 739 CH2 TRP A 52 -6.259 29.046 -6.646 1.00 0.00 C ATOM 0 H TRP A 52 -3.259 22.758 -6.488 1.00 0.00 H new ATOM 0 HA TRP A 52 -2.340 23.905 -4.833 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -5.252 24.469 -4.245 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.016 25.015 -3.129 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.819 25.854 -5.401 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.193 28.010 -6.778 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -6.856 26.325 -4.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.374 29.660 -7.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -8.024 28.228 -5.731 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.796 29.870 -7.094 1.00 0.00 H new ATOM 750 N ARG A 53 -4.292 22.128 -2.825 1.00 0.00 N ATOM 751 CA ARG A 53 -4.281 21.228 -1.672 1.00 0.00 C ATOM 752 C ARG A 53 -4.019 21.998 -0.382 1.00 0.00 C ATOM 753 O ARG A 53 -2.870 22.244 -0.015 1.00 0.00 O ATOM 754 CB ARG A 53 -3.227 20.130 -1.849 1.00 0.00 C ATOM 755 CG ARG A 53 -3.465 18.913 -0.970 1.00 0.00 C ATOM 756 CD ARG A 53 -2.856 19.095 0.411 1.00 0.00 C ATOM 757 NE ARG A 53 -2.758 17.831 1.138 1.00 0.00 N ATOM 758 CZ ARG A 53 -2.407 17.735 2.418 1.00 0.00 C ATOM 759 NH1 ARG A 53 -2.121 18.827 3.117 1.00 0.00 N ATOM 760 NH2 ARG A 53 -2.344 16.547 3.001 1.00 0.00 N ATOM 0 H ARG A 53 -5.223 22.338 -3.184 1.00 0.00 H new ATOM 0 HA ARG A 53 -5.264 20.762 -1.605 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.212 19.817 -2.893 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -2.243 20.543 -1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.536 18.735 -0.876 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -3.036 18.031 -1.445 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.864 19.535 0.314 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -3.462 19.797 0.984 1.00 0.00 H new ATOM 0 HE ARG A 53 -2.972 16.970 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.170 19.744 2.673 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.852 18.749 4.098 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -2.565 15.705 2.469 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.075 16.474 3.982 1.00 0.00 H new ATOM 774 N THR A 54 -5.094 22.375 0.301 1.00 0.00 N ATOM 775 CA THR A 54 -4.989 23.117 1.552 1.00 0.00 C ATOM 776 C THR A 54 -6.206 22.864 2.435 1.00 0.00 C ATOM 777 O THR A 54 -7.084 22.075 2.086 1.00 0.00 O ATOM 778 CB THR A 54 -4.849 24.614 1.272 1.00 0.00 C ATOM 779 OG1 THR A 54 -4.314 24.835 -0.022 1.00 0.00 O ATOM 780 CG2 THR A 54 -3.957 25.330 2.264 1.00 0.00 C ATOM 0 H THR A 54 -6.051 22.178 0.008 1.00 0.00 H new ATOM 0 HA THR A 54 -4.100 22.770 2.079 1.00 0.00 H new ATOM 0 HB THR A 54 -5.858 25.018 1.358 1.00 0.00 H new ATOM 0 HG1 THR A 54 -4.234 25.798 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.902 26.388 2.006 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.369 25.222 3.267 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.957 24.897 2.233 1.00 0.00 H new ATOM 788 N PHE A 55 -6.255 23.540 3.578 1.00 0.00 N ATOM 789 CA PHE A 55 -7.369 23.387 4.507 1.00 0.00 C ATOM 790 C PHE A 55 -8.338 24.558 4.390 1.00 0.00 C ATOM 791 O PHE A 55 -8.209 25.558 5.096 1.00 0.00 O ATOM 792 CB PHE A 55 -6.855 23.275 5.945 1.00 0.00 C ATOM 793 CG PHE A 55 -5.779 24.268 6.282 1.00 0.00 C ATOM 794 CD1 PHE A 55 -4.447 23.977 6.034 1.00 0.00 C ATOM 795 CD2 PHE A 55 -6.099 25.493 6.846 1.00 0.00 C ATOM 796 CE1 PHE A 55 -3.454 24.888 6.343 1.00 0.00 C ATOM 797 CE2 PHE A 55 -5.112 26.408 7.157 1.00 0.00 C ATOM 798 CZ PHE A 55 -3.788 26.104 6.905 1.00 0.00 C ATOM 0 H PHE A 55 -5.538 24.198 3.883 1.00 0.00 H new ATOM 0 HA PHE A 55 -7.900 22.471 4.249 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -7.691 23.411 6.632 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -6.471 22.268 6.107 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.181 23.027 5.594 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.133 25.735 7.045 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.420 24.649 6.145 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -5.375 27.359 7.596 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.014 26.818 7.148 1.00 0.00 H new ATOM 808 N SER A 56 -9.309 24.427 3.493 1.00 0.00 N ATOM 809 CA SER A 56 -10.302 25.474 3.282 1.00 0.00 C ATOM 810 C SER A 56 -9.636 26.776 2.846 1.00 0.00 C ATOM 811 O SER A 56 -8.418 26.926 2.947 1.00 0.00 O ATOM 812 CB SER A 56 -11.109 25.705 4.561 1.00 0.00 C ATOM 813 OG SER A 56 -12.121 24.724 4.711 1.00 0.00 O ATOM 0 H SER A 56 -9.430 23.606 2.900 1.00 0.00 H new ATOM 0 HA SER A 56 -10.975 25.147 2.489 1.00 0.00 H new ATOM 0 HB2 SER A 56 -10.443 25.680 5.424 1.00 0.00 H new ATOM 0 HB3 SER A 56 -11.561 26.697 4.535 1.00 0.00 H new ATOM 0 HG SER A 56 -12.621 24.893 5.537 1.00 0.00 H new ATOM 819 N ASN A 57 -10.443 27.715 2.363 1.00 0.00 N ATOM 820 CA ASN A 57 -9.932 29.004 1.912 1.00 0.00 C ATOM 821 C ASN A 57 -10.244 30.097 2.929 1.00 0.00 C ATOM 822 O ASN A 57 -11.375 30.215 3.403 1.00 0.00 O ATOM 823 CB ASN A 57 -10.533 29.366 0.551 1.00 0.00 C ATOM 824 CG ASN A 57 -9.477 29.511 -0.528 1.00 0.00 C ATOM 825 OD1 ASN A 57 -8.515 28.746 -0.577 1.00 0.00 O ATOM 826 ND2 ASN A 57 -9.653 30.498 -1.398 1.00 0.00 N ATOM 0 H ASN A 57 -11.453 27.607 2.274 1.00 0.00 H new ATOM 0 HA ASN A 57 -8.849 28.925 1.812 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -11.247 28.597 0.256 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -11.089 30.299 0.639 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.975 30.646 -2.146 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -10.466 31.109 -1.319 1.00 0.00 H new ATOM 833 N ASP A 58 -9.234 30.895 3.263 1.00 0.00 N ATOM 834 CA ASP A 58 -9.403 31.978 4.225 1.00 0.00 C ATOM 835 C ASP A 58 -9.764 33.281 3.519 1.00 0.00 C ATOM 836 O ASP A 58 -10.476 34.120 4.070 1.00 0.00 O ATOM 837 CB ASP A 58 -8.123 32.163 5.044 1.00 0.00 C ATOM 838 CG ASP A 58 -8.393 32.204 6.536 1.00 0.00 C ATOM 839 OD1 ASP A 58 -8.503 31.122 7.149 1.00 0.00 O ATOM 840 OD2 ASP A 58 -8.495 33.320 7.090 1.00 0.00 O ATOM 0 H ASP A 58 -8.291 30.812 2.882 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.220 31.712 4.896 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -7.433 31.348 4.824 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -7.631 33.087 4.741 1.00 0.00 H new ATOM 845 N LYS A 59 -9.269 33.442 2.295 1.00 0.00 N ATOM 846 CA LYS A 59 -9.542 34.642 1.513 1.00 0.00 C ATOM 847 C LYS A 59 -10.724 34.424 0.575 1.00 0.00 C ATOM 848 O LYS A 59 -10.959 33.311 0.104 1.00 0.00 O ATOM 849 CB LYS A 59 -8.305 35.044 0.707 1.00 0.00 C ATOM 850 CG LYS A 59 -7.270 35.805 1.522 1.00 0.00 C ATOM 851 CD LYS A 59 -5.938 35.071 1.564 1.00 0.00 C ATOM 852 CE LYS A 59 -5.967 33.918 2.555 1.00 0.00 C ATOM 853 NZ LYS A 59 -6.091 32.600 1.872 1.00 0.00 N ATOM 0 H LYS A 59 -8.678 32.757 1.824 1.00 0.00 H new ATOM 0 HA LYS A 59 -9.794 35.446 2.205 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -7.843 34.147 0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -8.616 35.660 -0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -7.126 36.797 1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -7.639 35.948 2.538 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.699 34.692 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.146 35.768 1.838 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.057 33.932 3.154 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -6.803 34.051 3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -6.871 32.060 2.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -6.285 32.750 0.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -5.203 32.069 1.979 1.00 0.00 H new