USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 344 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 Single : P 10 THR OG1 : rot 180:sc= -0.26 USER MOD Single : P 11 SER OG : rot 180:sc= 0 USER MOD Single : P 12 SER OG : rot 180:sc= 0 USER MOD Single : P 13 GLN : amide:sc= -0.779 K(o=-0.78,f=0.044) USER MOD Single : P 19 GLN : amide:sc= -0.46 X(o=-0.46,f=-0.2) USER MOD Single : P 20 HIS : no HE2:sc= -4.65! K(o=-4.6!,f=-3.9) USER MOD Single : P 23 GLN : amide:sc= 0.0799 X(o=0.08,f=0) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 169:sc= -0.692 USER MOD Single : P 36 SER OG : rot -20:sc= 1.26 USER MOD Single : P 38 LYS NZ :NH3+ 140:sc= 0.227 (180deg=0.0498) USER MOD Single : P 43 THR OG1 : rot 160:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -2.01 K(o=-2,f=-0.27) USER MOD Single : P 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 158 N THR P 10 -13.977 -5.974 2.145 1.00 0.00 N ATOM 159 CA THR P 10 -15.324 -6.466 1.744 1.00 0.00 C ATOM 160 C THR P 10 -15.886 -5.677 0.577 1.00 0.00 C ATOM 161 O THR P 10 -15.309 -4.618 0.248 1.00 0.00 O ATOM 162 CB THR P 10 -16.310 -6.410 2.982 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.593 -5.065 3.355 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.857 -7.047 4.284 1.00 0.00 C ATOM 0 HA THR P 10 -15.221 -7.500 1.415 1.00 0.00 H new ATOM 0 HB THR P 10 -17.151 -6.980 2.589 1.00 0.00 H new ATOM 0 HG1 THR P 10 -17.205 -5.060 4.120 1.00 0.00 H new ATOM 0 HG21 THR P 10 -16.636 -6.929 5.037 1.00 0.00 H new ATOM 0 HG22 THR P 10 -15.666 -8.108 4.123 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.944 -6.562 4.628 1.00 0.00 H new ATOM 172 N SER P 11 -17.045 -6.036 0.057 1.00 0.00 N ATOM 173 CA SER P 11 -17.836 -5.225 -0.921 1.00 0.00 C ATOM 174 C SER P 11 -18.380 -3.979 -0.344 1.00 0.00 C ATOM 175 O SER P 11 -18.479 -2.972 -1.002 1.00 0.00 O ATOM 176 CB SER P 11 -18.961 -6.056 -1.441 1.00 0.00 C ATOM 177 OG SER P 11 -18.480 -6.922 -2.425 1.00 0.00 O ATOM 0 H SER P 11 -17.496 -6.920 0.294 1.00 0.00 H new ATOM 0 HA SER P 11 -17.154 -4.932 -1.720 1.00 0.00 H new ATOM 0 HB2 SER P 11 -19.413 -6.625 -0.629 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.741 -5.416 -1.854 1.00 0.00 H new ATOM 0 HG SER P 11 -19.217 -7.470 -2.767 1.00 0.00 H new ATOM 183 N SER P 12 -18.908 -4.038 0.901 1.00 0.00 N ATOM 184 CA SER P 12 -19.456 -2.843 1.606 1.00 0.00 C ATOM 185 C SER P 12 -18.289 -1.790 1.693 1.00 0.00 C ATOM 186 O SER P 12 -18.611 -0.601 1.516 1.00 0.00 O ATOM 187 CB SER P 12 -19.870 -3.193 2.990 1.00 0.00 C ATOM 188 OG SER P 12 -20.728 -4.349 3.099 1.00 0.00 O ATOM 0 H SER P 12 -18.969 -4.900 1.443 1.00 0.00 H new ATOM 0 HA SER P 12 -20.323 -2.459 1.069 1.00 0.00 H new ATOM 0 HB2 SER P 12 -18.975 -3.367 3.587 1.00 0.00 H new ATOM 0 HB3 SER P 12 -20.383 -2.336 3.427 1.00 0.00 H new ATOM 0 HG SER P 12 -20.948 -4.506 4.041 1.00 0.00 H new ATOM 194 N GLN P 13 -17.085 -2.205 2.166 1.00 0.00 N ATOM 195 CA GLN P 13 -16.005 -1.274 2.292 1.00 0.00 C ATOM 196 C GLN P 13 -15.600 -0.607 0.893 1.00 0.00 C ATOM 197 O GLN P 13 -15.568 0.629 0.833 1.00 0.00 O ATOM 198 CB GLN P 13 -14.825 -1.971 2.894 1.00 0.00 C ATOM 199 CG GLN P 13 -15.006 -2.379 4.332 1.00 0.00 C ATOM 200 CD GLN P 13 -13.767 -2.918 4.946 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.306 -4.008 4.606 1.00 0.00 O ATOM 202 NE2 GLN P 13 -13.185 -2.274 5.865 1.00 0.00 N ATOM 0 H GLN P 13 -16.870 -3.160 2.452 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.337 -0.463 2.940 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.604 -2.860 2.303 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -13.957 -1.316 2.822 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.344 -1.518 4.908 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -15.792 -3.132 4.393 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -13.549 -1.369 6.163 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -12.351 -2.659 6.309 1.00 0.00 H new ATOM 211 N ILE P 14 -15.398 -1.438 -0.128 1.00 0.00 N ATOM 212 CA ILE P 14 -15.184 -0.906 -1.547 1.00 0.00 C ATOM 213 C ILE P 14 -16.271 0.096 -2.044 1.00 0.00 C ATOM 214 O ILE P 14 -16.002 1.015 -2.863 1.00 0.00 O ATOM 215 CB ILE P 14 -15.060 -2.150 -2.514 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.735 -2.931 -2.150 1.00 0.00 C ATOM 217 CG2 ILE P 14 -15.192 -1.633 -3.968 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.662 -4.216 -2.993 1.00 0.00 C ATOM 0 H ILE P 14 -15.372 -2.454 -0.045 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.270 -0.313 -1.543 1.00 0.00 H new ATOM 0 HB ILE P 14 -15.854 -2.888 -2.400 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -12.864 -2.305 -2.343 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -13.723 -3.176 -1.088 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -15.110 -2.471 -4.661 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -16.161 -1.150 -4.096 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -14.398 -0.915 -4.172 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -12.750 -4.761 -2.748 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.528 -4.842 -2.778 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -13.656 -3.957 -4.052 1.00 0.00 H new ATOM 230 N ALA P 15 -17.502 -0.129 -1.562 1.00 0.00 N ATOM 231 CA ALA P 15 -18.686 0.676 -1.843 1.00 0.00 C ATOM 232 C ALA P 15 -18.628 2.059 -1.170 1.00 0.00 C ATOM 233 O ALA P 15 -18.780 3.046 -1.900 1.00 0.00 O ATOM 234 CB ALA P 15 -19.913 0.030 -1.484 1.00 0.00 C ATOM 0 H ALA P 15 -17.702 -0.912 -0.940 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.677 0.804 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.752 0.685 -1.720 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.011 -0.901 -2.042 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -19.911 -0.186 -0.416 1.00 0.00 H new ATOM 240 N GLU P 16 -18.427 2.087 0.119 1.00 0.00 N ATOM 241 CA GLU P 16 -18.200 3.361 0.834 1.00 0.00 C ATOM 242 C GLU P 16 -16.982 4.081 0.211 1.00 0.00 C ATOM 243 O GLU P 16 -17.059 5.292 0.021 1.00 0.00 O ATOM 244 CB GLU P 16 -17.763 3.023 2.278 1.00 0.00 C ATOM 245 CG GLU P 16 -18.620 2.457 3.348 1.00 0.00 C ATOM 246 CD GLU P 16 -19.917 3.203 3.641 1.00 0.00 C ATOM 247 OE1 GLU P 16 -19.918 3.947 4.626 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.975 3.030 2.999 1.00 0.00 O ATOM 0 H GLU P 16 -18.412 1.258 0.714 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.105 3.967 0.787 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -16.928 2.330 2.176 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.360 3.950 2.686 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -18.869 1.430 3.079 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -18.036 2.413 4.267 1.00 0.00 H new ATOM 255 N LEU P 17 -15.864 3.342 -0.126 1.00 0.00 N ATOM 256 CA LEU P 17 -14.608 3.882 -0.648 1.00 0.00 C ATOM 257 C LEU P 17 -14.953 4.549 -1.963 1.00 0.00 C ATOM 258 O LEU P 17 -14.664 5.742 -1.988 1.00 0.00 O ATOM 259 CB LEU P 17 -13.564 2.769 -0.815 1.00 0.00 C ATOM 260 CG LEU P 17 -12.833 2.455 0.470 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.047 1.174 0.605 1.00 0.00 C ATOM 262 CD2 LEU P 17 -11.738 3.468 0.884 1.00 0.00 C ATOM 0 H LEU P 17 -15.841 2.327 -0.028 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.160 4.603 0.036 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -14.056 1.867 -1.178 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.842 3.066 -1.576 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.742 2.439 1.072 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.595 1.127 1.596 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.714 0.322 0.470 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.264 1.146 -0.153 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.279 3.146 1.819 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -10.977 3.520 0.105 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.186 4.452 1.020 1.00 0.00 H new ATOM 274 N GLU P 18 -15.666 3.886 -2.892 1.00 0.00 N ATOM 275 CA GLU P 18 -16.173 4.592 -4.076 1.00 0.00 C ATOM 276 C GLU P 18 -17.084 5.798 -3.795 1.00 0.00 C ATOM 277 O GLU P 18 -16.924 6.872 -4.417 1.00 0.00 O ATOM 278 CB GLU P 18 -16.934 3.575 -4.992 1.00 0.00 C ATOM 279 CG GLU P 18 -15.888 2.656 -5.642 1.00 0.00 C ATOM 280 CD GLU P 18 -16.264 2.108 -7.045 1.00 0.00 C ATOM 281 OE1 GLU P 18 -15.354 1.955 -7.920 1.00 0.00 O ATOM 282 OE2 GLU P 18 -17.415 1.774 -7.272 1.00 0.00 O ATOM 0 H GLU P 18 -15.897 2.894 -2.848 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.290 5.008 -4.562 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.645 2.991 -4.407 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.506 4.102 -5.755 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -14.949 3.203 -5.724 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.708 1.811 -4.977 1.00 0.00 H new ATOM 289 N GLN P 19 -17.998 5.750 -2.846 1.00 0.00 N ATOM 290 CA GLN P 19 -18.933 6.821 -2.539 1.00 0.00 C ATOM 291 C GLN P 19 -18.375 8.114 -2.061 1.00 0.00 C ATOM 292 O GLN P 19 -18.828 9.223 -2.389 1.00 0.00 O ATOM 293 CB GLN P 19 -19.997 6.188 -1.574 1.00 0.00 C ATOM 294 CG GLN P 19 -21.286 6.980 -1.416 1.00 0.00 C ATOM 295 CD GLN P 19 -21.900 7.222 -2.753 1.00 0.00 C ATOM 296 OE1 GLN P 19 -22.182 6.242 -3.443 1.00 0.00 O ATOM 297 NE2 GLN P 19 -22.210 8.472 -3.155 1.00 0.00 N ATOM 0 H GLN P 19 -18.116 4.935 -2.244 1.00 0.00 H new ATOM 0 HA GLN P 19 -19.372 7.169 -3.474 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -20.245 5.191 -1.938 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -19.543 6.065 -0.591 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -21.983 6.434 -0.780 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -21.081 7.930 -0.923 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -21.968 9.271 -2.569 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -22.687 8.618 -4.045 1.00 0.00 H new ATOM 306 N HIS P 20 -17.404 8.011 -1.181 1.00 0.00 N ATOM 307 CA HIS P 20 -16.725 9.202 -0.526 1.00 0.00 C ATOM 308 C HIS P 20 -15.689 9.714 -1.544 1.00 0.00 C ATOM 309 O HIS P 20 -15.749 10.921 -1.978 1.00 0.00 O ATOM 310 CB HIS P 20 -16.267 8.874 0.891 1.00 0.00 C ATOM 311 CG HIS P 20 -17.415 8.692 1.763 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.214 9.672 2.237 1.00 0.00 N ATOM 313 CD2 HIS P 20 -17.998 7.495 2.156 1.00 0.00 C ATOM 314 CE1 HIS P 20 -19.219 9.085 2.858 1.00 0.00 C ATOM 315 NE2 HIS P 20 -19.117 7.772 2.886 1.00 0.00 N ATOM 0 H HIS P 20 -17.032 7.113 -0.871 1.00 0.00 H new ATOM 0 HA HIS P 20 -17.388 10.042 -0.321 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -15.660 7.969 0.884 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -15.636 9.677 1.272 1.00 0.00 H new ATOM 0 HD1 HIS P 20 -18.068 10.676 2.134 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -17.627 6.508 1.923 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.043 9.627 3.299 1.00 0.00 H new ATOM 323 N PHE P 21 -14.975 8.834 -2.252 1.00 0.00 N ATOM 324 CA PHE P 21 -14.109 9.147 -3.467 1.00 0.00 C ATOM 325 C PHE P 21 -14.917 10.027 -4.394 1.00 0.00 C ATOM 326 O PHE P 21 -14.381 11.021 -4.887 1.00 0.00 O ATOM 327 CB PHE P 21 -13.652 7.890 -4.137 1.00 0.00 C ATOM 328 CG PHE P 21 -13.253 8.180 -5.612 1.00 0.00 C ATOM 329 CD1 PHE P 21 -14.194 8.045 -6.562 1.00 0.00 C ATOM 330 CD2 PHE P 21 -11.928 8.454 -5.893 1.00 0.00 C ATOM 331 CE1 PHE P 21 -13.891 8.327 -7.905 1.00 0.00 C ATOM 332 CE2 PHE P 21 -11.596 8.604 -7.254 1.00 0.00 C ATOM 333 CZ PHE P 21 -12.584 8.602 -8.208 1.00 0.00 C ATOM 0 H PHE P 21 -14.961 7.842 -2.014 1.00 0.00 H new ATOM 0 HA PHE P 21 -13.203 9.674 -3.167 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -12.802 7.471 -3.599 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -14.447 7.144 -4.108 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -15.187 7.718 -6.292 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -11.188 8.548 -5.112 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -14.657 8.327 -8.666 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -10.563 8.721 -7.547 1.00 0.00 H new ATOM 0 HZ PHE P 21 -12.321 8.825 -9.232 1.00 0.00 H new ATOM 343 N LEU P 22 -16.227 9.890 -4.655 1.00 0.00 N ATOM 344 CA LEU P 22 -16.988 10.714 -5.647 1.00 0.00 C ATOM 345 C LEU P 22 -16.878 12.253 -5.252 1.00 0.00 C ATOM 346 O LEU P 22 -16.826 13.148 -6.137 1.00 0.00 O ATOM 347 CB LEU P 22 -18.462 10.379 -5.820 1.00 0.00 C ATOM 348 CG LEU P 22 -18.846 8.906 -6.136 1.00 0.00 C ATOM 349 CD1 LEU P 22 -20.376 8.701 -6.159 1.00 0.00 C ATOM 350 CD2 LEU P 22 -18.334 8.491 -7.515 1.00 0.00 C ATOM 0 H LEU P 22 -16.809 9.197 -4.183 1.00 0.00 H new ATOM 0 HA LEU P 22 -16.519 10.479 -6.602 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -18.980 10.670 -4.906 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -18.854 11.005 -6.621 1.00 0.00 H new ATOM 0 HG LEU P 22 -18.394 8.305 -5.347 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -20.600 7.658 -6.383 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -20.793 8.960 -5.186 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -20.817 9.340 -6.924 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -18.616 7.457 -7.712 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -18.772 9.137 -8.275 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -17.248 8.583 -7.543 1.00 0.00 H new ATOM 362 N GLN P 23 -16.756 12.551 -3.990 1.00 0.00 N ATOM 363 CA GLN P 23 -16.666 13.888 -3.414 1.00 0.00 C ATOM 364 C GLN P 23 -15.295 14.574 -3.479 1.00 0.00 C ATOM 365 O GLN P 23 -15.063 15.765 -3.370 1.00 0.00 O ATOM 366 CB GLN P 23 -17.224 13.815 -1.977 1.00 0.00 C ATOM 367 CG GLN P 23 -18.532 12.942 -1.701 1.00 0.00 C ATOM 368 CD GLN P 23 -19.781 13.139 -2.622 1.00 0.00 C ATOM 369 OE1 GLN P 23 -20.223 14.231 -2.902 1.00 0.00 O ATOM 370 NE2 GLN P 23 -20.367 12.024 -2.995 1.00 0.00 N ATOM 0 H GLN P 23 -16.713 11.824 -3.276 1.00 0.00 H new ATOM 0 HA GLN P 23 -17.265 14.546 -4.043 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -16.431 13.433 -1.334 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.433 14.834 -1.653 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -18.245 11.892 -1.755 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -18.846 13.134 -0.675 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -19.961 11.124 -2.738 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -21.228 12.058 -3.542 1.00 0.00 H new ATOM 379 N GLY P 24 -14.299 13.696 -3.535 1.00 0.00 N ATOM 380 CA GLY P 24 -12.836 13.938 -3.602 1.00 0.00 C ATOM 381 C GLY P 24 -12.025 12.719 -3.965 1.00 0.00 C ATOM 382 O GLY P 24 -11.860 11.829 -3.142 1.00 0.00 O ATOM 0 H GLY P 24 -14.500 12.696 -3.535 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -12.642 14.722 -4.334 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -12.496 14.313 -2.636 1.00 0.00 H new ATOM 386 N ARG P 25 -11.669 12.710 -5.257 1.00 0.00 N ATOM 387 CA ARG P 25 -10.907 11.729 -5.995 1.00 0.00 C ATOM 388 C ARG P 25 -9.490 11.415 -5.505 1.00 0.00 C ATOM 389 O ARG P 25 -8.909 10.416 -5.973 1.00 0.00 O ATOM 390 CB ARG P 25 -10.932 12.149 -7.503 1.00 0.00 C ATOM 391 CG ARG P 25 -12.287 12.192 -8.365 1.00 0.00 C ATOM 392 CD ARG P 25 -13.365 13.234 -7.963 1.00 0.00 C ATOM 393 NE ARG P 25 -12.795 14.585 -7.879 1.00 0.00 N ATOM 394 CZ ARG P 25 -13.453 15.641 -7.460 1.00 0.00 C ATOM 395 NH1 ARG P 25 -14.640 15.553 -7.010 1.00 0.00 N ATOM 396 NH2 ARG P 25 -12.833 16.846 -7.500 1.00 0.00 N ATOM 0 H ARG P 25 -11.945 13.481 -5.865 1.00 0.00 H new ATOM 0 HA ARG P 25 -11.399 10.772 -5.824 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -10.497 13.147 -7.556 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -10.251 11.477 -8.025 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.017 12.373 -9.405 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -12.744 11.203 -8.322 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -14.175 13.223 -8.693 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -13.799 12.959 -7.002 1.00 0.00 H new ATOM 0 HE ARG P 25 -11.824 14.711 -8.165 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -15.104 14.645 -6.968 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -15.128 16.390 -6.691 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -11.877 16.917 -7.850 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -13.322 17.682 -7.180 1.00 0.00 H new ATOM 410 N TYR P 26 -9.028 12.197 -4.511 1.00 0.00 N ATOM 411 CA TYR P 26 -7.640 12.196 -3.991 1.00 0.00 C ATOM 412 C TYR P 26 -7.685 12.286 -2.418 1.00 0.00 C ATOM 413 O TYR P 26 -8.566 12.959 -1.831 1.00 0.00 O ATOM 414 CB TYR P 26 -6.789 13.324 -4.531 1.00 0.00 C ATOM 415 CG TYR P 26 -6.673 13.263 -6.029 1.00 0.00 C ATOM 416 CD1 TYR P 26 -5.527 12.689 -6.569 1.00 0.00 C ATOM 417 CD2 TYR P 26 -7.764 13.556 -6.868 1.00 0.00 C ATOM 418 CE1 TYR P 26 -5.510 12.361 -7.939 1.00 0.00 C ATOM 419 CE2 TYR P 26 -7.747 13.199 -8.223 1.00 0.00 C ATOM 420 CZ TYR P 26 -6.581 12.609 -8.793 1.00 0.00 C ATOM 421 OH TYR P 26 -6.587 12.071 -10.111 1.00 0.00 O ATOM 0 H TYR P 26 -9.626 12.869 -4.030 1.00 0.00 H new ATOM 0 HA TYR P 26 -7.175 11.269 -4.326 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -7.223 14.280 -4.238 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -5.795 13.275 -4.086 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -4.664 12.498 -5.948 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -8.627 14.063 -6.462 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -4.625 11.895 -8.346 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -8.619 13.371 -8.837 1.00 0.00 H new ATOM 0 HH TYR P 26 -7.409 12.341 -10.571 1.00 0.00 H new ATOM 431 N LEU P 27 -6.705 11.587 -1.719 1.00 0.00 N ATOM 432 CA LEU P 27 -6.682 11.490 -0.219 1.00 0.00 C ATOM 433 C LEU P 27 -6.027 12.788 0.384 1.00 0.00 C ATOM 434 O LEU P 27 -5.196 13.416 -0.245 1.00 0.00 O ATOM 435 CB LEU P 27 -6.028 10.225 0.284 1.00 0.00 C ATOM 436 CG LEU P 27 -7.079 9.149 0.533 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.490 7.777 0.742 1.00 0.00 C ATOM 438 CD2 LEU P 27 -8.100 9.455 1.551 1.00 0.00 C ATOM 0 H LEU P 27 -5.937 11.094 -2.175 1.00 0.00 H new ATOM 0 HA LEU P 27 -7.713 11.426 0.129 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -5.299 9.870 -0.445 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -5.483 10.431 1.205 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.627 9.144 -0.409 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -7.292 7.059 0.914 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -5.925 7.485 -0.143 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -5.827 7.794 1.607 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -8.790 8.616 1.638 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -7.615 9.628 2.512 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -8.651 10.348 1.257 1.00 0.00 H new ATOM 450 N THR P 28 -6.324 13.041 1.656 1.00 0.00 N ATOM 451 CA THR P 28 -5.819 13.974 2.634 1.00 0.00 C ATOM 452 C THR P 28 -6.104 13.321 4.005 1.00 0.00 C ATOM 453 O THR P 28 -7.141 12.671 4.114 1.00 0.00 O ATOM 454 CB THR P 28 -6.410 15.398 2.595 1.00 0.00 C ATOM 455 OG1 THR P 28 -7.830 15.231 2.608 1.00 0.00 O ATOM 456 CG2 THR P 28 -5.883 16.258 1.475 1.00 0.00 C ATOM 0 H THR P 28 -7.062 12.485 2.088 1.00 0.00 H new ATOM 0 HA THR P 28 -4.763 14.142 2.422 1.00 0.00 H new ATOM 0 HB THR P 28 -6.091 15.974 3.464 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.260 16.098 2.763 1.00 0.00 H new ATOM 0 HG21 THR P 28 -6.350 17.242 1.521 1.00 0.00 H new ATOM 0 HG22 THR P 28 -4.803 16.364 1.575 1.00 0.00 H new ATOM 0 HG23 THR P 28 -6.114 15.791 0.518 1.00 0.00 H new ATOM 464 N ALA P 29 -5.389 13.729 5.042 1.00 0.00 N ATOM 465 CA ALA P 29 -5.691 13.286 6.376 1.00 0.00 C ATOM 466 C ALA P 29 -7.145 13.405 6.826 1.00 0.00 C ATOM 467 O ALA P 29 -7.628 12.437 7.404 1.00 0.00 O ATOM 468 CB ALA P 29 -4.708 13.945 7.301 1.00 0.00 C ATOM 0 H ALA P 29 -4.596 14.367 4.976 1.00 0.00 H new ATOM 0 HA ALA P 29 -5.576 12.202 6.399 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -4.907 13.632 8.326 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -3.695 13.654 7.022 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -4.808 15.028 7.227 1.00 0.00 H new ATOM 474 N PRO P 30 -7.884 14.502 6.541 1.00 0.00 N ATOM 475 CA PRO P 30 -9.340 14.393 6.852 1.00 0.00 C ATOM 476 C PRO P 30 -10.132 13.352 6.075 1.00 0.00 C ATOM 477 O PRO P 30 -10.905 12.680 6.699 1.00 0.00 O ATOM 478 CB PRO P 30 -9.882 15.793 6.709 1.00 0.00 C ATOM 479 CG PRO P 30 -8.910 16.483 5.739 1.00 0.00 C ATOM 480 CD PRO P 30 -7.527 15.808 6.045 1.00 0.00 C ATOM 0 HA PRO P 30 -9.458 14.000 7.862 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -10.898 15.787 6.315 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -9.915 16.306 7.670 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.207 16.332 4.701 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -8.875 17.559 5.907 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -6.908 15.741 5.150 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -6.960 16.375 6.783 1.00 0.00 H new ATOM 488 N ARG P 31 -9.886 13.167 4.736 1.00 0.00 N ATOM 489 CA ARG P 31 -10.534 12.205 3.896 1.00 0.00 C ATOM 490 C ARG P 31 -10.219 10.782 4.405 1.00 0.00 C ATOM 491 O ARG P 31 -11.122 9.980 4.545 1.00 0.00 O ATOM 492 CB ARG P 31 -10.112 12.222 2.372 1.00 0.00 C ATOM 493 CG ARG P 31 -10.736 13.229 1.446 1.00 0.00 C ATOM 494 CD ARG P 31 -11.010 14.705 1.946 1.00 0.00 C ATOM 495 NE ARG P 31 -11.882 15.510 1.026 1.00 0.00 N ATOM 496 CZ ARG P 31 -13.205 15.562 1.029 1.00 0.00 C ATOM 497 NH1 ARG P 31 -13.860 14.920 1.934 1.00 0.00 N ATOM 498 NH2 ARG P 31 -13.851 16.214 0.029 1.00 0.00 N ATOM 0 H ARG P 31 -9.197 13.726 4.232 1.00 0.00 H new ATOM 0 HA ARG P 31 -11.588 12.478 3.950 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.032 12.366 2.333 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.316 11.232 1.965 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.097 13.299 0.566 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -11.690 12.817 1.115 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -11.478 14.663 2.929 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -10.057 15.219 2.068 1.00 0.00 H new ATOM 0 HE ARG P 31 -11.405 16.077 0.325 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -13.359 14.379 2.639 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -14.879 14.953 1.946 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -13.317 16.659 -0.718 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -14.870 16.259 0.024 1.00 0.00 H new ATOM 512 N LEU P 32 -8.920 10.464 4.571 1.00 0.00 N ATOM 513 CA LEU P 32 -8.349 9.248 5.088 1.00 0.00 C ATOM 514 C LEU P 32 -8.890 8.811 6.471 1.00 0.00 C ATOM 515 O LEU P 32 -9.272 7.653 6.569 1.00 0.00 O ATOM 516 CB LEU P 32 -6.802 9.511 5.054 1.00 0.00 C ATOM 517 CG LEU P 32 -5.957 8.254 5.223 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.545 7.716 3.884 1.00 0.00 C ATOM 519 CD2 LEU P 32 -4.607 8.499 5.903 1.00 0.00 C ATOM 0 H LEU P 32 -8.191 11.130 4.316 1.00 0.00 H new ATOM 0 HA LEU P 32 -8.632 8.386 4.483 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -6.545 9.985 4.107 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -6.546 10.218 5.844 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.592 7.593 5.813 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.942 6.818 4.022 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -6.433 7.471 3.302 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -4.960 8.468 3.354 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -4.065 7.557 5.987 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -4.023 9.202 5.309 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -4.771 8.913 6.898 1.00 0.00 H new ATOM 531 N ALA P 33 -9.046 9.747 7.484 1.00 0.00 N ATOM 532 CA ALA P 33 -9.580 9.525 8.833 1.00 0.00 C ATOM 533 C ALA P 33 -11.104 9.227 8.779 1.00 0.00 C ATOM 534 O ALA P 33 -11.614 8.219 9.285 1.00 0.00 O ATOM 535 CB ALA P 33 -9.348 10.771 9.778 1.00 0.00 C ATOM 0 H ALA P 33 -8.779 10.721 7.342 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.042 8.669 9.241 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -9.760 10.561 10.765 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -8.279 10.968 9.865 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -9.845 11.645 9.357 1.00 0.00 H new ATOM 541 N ASP P 34 -11.852 10.043 8.108 1.00 0.00 N ATOM 542 CA ASP P 34 -13.316 9.869 7.903 1.00 0.00 C ATOM 543 C ASP P 34 -13.674 8.496 7.357 1.00 0.00 C ATOM 544 O ASP P 34 -14.560 7.828 7.899 1.00 0.00 O ATOM 545 CB ASP P 34 -13.764 10.998 6.913 1.00 0.00 C ATOM 546 CG ASP P 34 -15.310 11.002 6.726 1.00 0.00 C ATOM 547 OD1 ASP P 34 -15.800 10.488 5.692 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.045 11.408 7.606 1.00 0.00 O ATOM 0 H ASP P 34 -11.483 10.883 7.662 1.00 0.00 H new ATOM 0 HA ASP P 34 -13.834 9.943 8.859 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -13.438 11.967 7.291 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -13.279 10.853 5.948 1.00 0.00 H new ATOM 553 N LEU P 35 -13.014 8.062 6.295 1.00 0.00 N ATOM 554 CA LEU P 35 -13.302 6.720 5.719 1.00 0.00 C ATOM 555 C LEU P 35 -12.712 5.651 6.674 1.00 0.00 C ATOM 556 O LEU P 35 -13.418 4.631 6.886 1.00 0.00 O ATOM 557 CB LEU P 35 -12.820 6.674 4.255 1.00 0.00 C ATOM 558 CG LEU P 35 -13.715 6.576 3.038 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.187 6.910 3.369 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.049 7.417 1.933 1.00 0.00 C ATOM 0 H LEU P 35 -12.289 8.591 5.810 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.368 6.501 5.655 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.221 7.573 4.111 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.140 5.824 4.193 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.803 5.555 2.667 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.791 6.826 2.466 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.558 6.212 4.120 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.251 7.927 3.756 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -13.658 7.379 1.030 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -12.959 8.451 2.267 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.058 7.017 1.719 1.00 0.00 H new ATOM 572 N SER P 36 -11.534 5.830 7.235 1.00 0.00 N ATOM 573 CA SER P 36 -11.122 4.764 8.184 1.00 0.00 C ATOM 574 C SER P 36 -12.179 4.359 9.242 1.00 0.00 C ATOM 575 O SER P 36 -12.435 3.130 9.402 1.00 0.00 O ATOM 576 CB SER P 36 -9.798 5.072 8.772 1.00 0.00 C ATOM 577 OG SER P 36 -9.798 6.224 9.631 1.00 0.00 O ATOM 0 H SER P 36 -10.890 6.607 7.089 1.00 0.00 H new ATOM 0 HA SER P 36 -11.033 3.859 7.583 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.453 4.208 9.339 1.00 0.00 H new ATOM 0 HB3 SER P 36 -9.081 5.231 7.966 1.00 0.00 H new ATOM 0 HG SER P 36 -10.581 6.780 9.433 1.00 0.00 H new ATOM 583 N ALA P 37 -12.924 5.331 9.795 1.00 0.00 N ATOM 584 CA ALA P 37 -14.053 5.064 10.769 1.00 0.00 C ATOM 585 C ALA P 37 -15.289 4.472 10.083 1.00 0.00 C ATOM 586 O ALA P 37 -15.824 3.565 10.662 1.00 0.00 O ATOM 587 CB ALA P 37 -14.342 6.474 11.379 1.00 0.00 C ATOM 0 H ALA P 37 -12.782 6.321 9.597 1.00 0.00 H new ATOM 0 HA ALA P 37 -13.789 4.321 11.521 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.151 6.397 12.105 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -13.445 6.847 11.873 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -14.631 7.162 10.584 1.00 0.00 H new ATOM 593 N LYS P 38 -15.758 4.950 8.929 1.00 0.00 N ATOM 594 CA LYS P 38 -16.976 4.632 8.221 1.00 0.00 C ATOM 595 C LYS P 38 -16.803 3.227 7.638 1.00 0.00 C ATOM 596 O LYS P 38 -17.704 2.382 7.746 1.00 0.00 O ATOM 597 CB LYS P 38 -17.267 5.728 7.196 1.00 0.00 C ATOM 598 CG LYS P 38 -18.709 6.359 7.312 1.00 0.00 C ATOM 599 CD LYS P 38 -19.123 7.424 6.280 1.00 0.00 C ATOM 600 CE LYS P 38 -18.146 8.579 6.070 1.00 0.00 C ATOM 601 NZ LYS P 38 -18.621 9.847 6.707 1.00 0.00 N ATOM 0 H LYS P 38 -15.221 5.651 8.418 1.00 0.00 H new ATOM 0 HA LYS P 38 -17.855 4.610 8.865 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -16.526 6.520 7.308 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -17.143 5.315 6.195 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.433 5.546 7.260 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -18.799 6.803 8.303 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -19.279 6.929 5.321 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -20.084 7.840 6.584 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -17.174 8.309 6.483 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -18.004 8.743 5.002 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -17.816 10.338 7.145 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -19.049 10.460 5.984 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -19.329 9.625 7.436 1.00 0.00 H new ATOM 615 N LEU P 39 -15.703 3.003 6.900 1.00 0.00 N ATOM 616 CA LEU P 39 -15.395 1.655 6.274 1.00 0.00 C ATOM 617 C LEU P 39 -15.038 0.570 7.326 1.00 0.00 C ATOM 618 O LEU P 39 -15.302 -0.587 7.063 1.00 0.00 O ATOM 619 CB LEU P 39 -14.253 1.843 5.195 1.00 0.00 C ATOM 620 CG LEU P 39 -14.476 2.662 3.905 1.00 0.00 C ATOM 621 CD1 LEU P 39 -15.332 3.796 4.181 1.00 0.00 C ATOM 622 CD2 LEU P 39 -13.076 3.220 3.795 1.00 0.00 C ATOM 0 H LEU P 39 -15.001 3.717 6.709 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.295 1.284 5.784 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.404 2.292 5.710 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -13.946 0.844 4.885 1.00 0.00 H new ATOM 0 HG LEU P 39 -14.899 2.113 3.064 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -15.484 4.368 3.266 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -16.294 3.444 4.553 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -14.863 4.431 4.932 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -13.006 3.856 2.913 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -12.847 3.807 4.685 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -12.363 2.400 3.708 1.00 0.00 H new ATOM 634 N ALA P 40 -14.511 0.995 8.531 1.00 0.00 N ATOM 635 CA ALA P 40 -14.034 0.294 9.657 1.00 0.00 C ATOM 636 C ALA P 40 -12.758 -0.512 9.363 1.00 0.00 C ATOM 637 O ALA P 40 -12.698 -1.749 9.511 1.00 0.00 O ATOM 638 CB ALA P 40 -15.159 -0.467 10.386 1.00 0.00 C ATOM 0 H ALA P 40 -14.425 1.998 8.697 1.00 0.00 H new ATOM 0 HA ALA P 40 -13.697 1.029 10.388 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -14.745 -0.992 11.247 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -15.917 0.240 10.723 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.612 -1.188 9.705 1.00 0.00 H new ATOM 644 N LEU P 41 -11.704 0.247 8.950 1.00 0.00 N ATOM 645 CA LEU P 41 -10.317 -0.184 8.679 1.00 0.00 C ATOM 646 C LEU P 41 -9.335 0.944 8.771 1.00 0.00 C ATOM 647 O LEU P 41 -9.775 2.048 8.843 1.00 0.00 O ATOM 648 CB LEU P 41 -10.231 -0.803 7.233 1.00 0.00 C ATOM 649 CG LEU P 41 -10.796 0.049 6.050 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.200 1.399 5.834 1.00 0.00 C ATOM 651 CD2 LEU P 41 -10.536 -0.825 4.777 1.00 0.00 C ATOM 0 H LEU P 41 -11.818 1.248 8.788 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.058 -0.920 9.440 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -9.184 -1.020 7.021 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -10.759 -1.757 7.243 1.00 0.00 H new ATOM 0 HG LEU P 41 -11.839 0.272 6.276 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -10.684 1.879 4.983 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -10.346 2.008 6.726 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.133 1.298 5.635 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -10.903 -0.301 3.895 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.466 -1.006 4.672 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.057 -1.777 4.877 1.00 0.00 H new ATOM 663 N GLY P 42 -8.058 0.535 8.837 1.00 0.00 N ATOM 664 CA GLY P 42 -6.934 1.336 9.034 1.00 0.00 C ATOM 665 C GLY P 42 -6.885 2.498 7.995 1.00 0.00 C ATOM 666 O GLY P 42 -7.075 2.343 6.755 1.00 0.00 O ATOM 0 H GLY P 42 -7.812 -0.450 8.741 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -6.949 1.747 10.044 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.032 0.730 8.949 1.00 0.00 H new ATOM 670 N THR P 43 -6.418 3.601 8.450 1.00 0.00 N ATOM 671 CA THR P 43 -6.071 4.769 7.616 1.00 0.00 C ATOM 672 C THR P 43 -5.078 4.454 6.503 1.00 0.00 C ATOM 673 O THR P 43 -5.320 4.882 5.369 1.00 0.00 O ATOM 674 CB THR P 43 -5.503 5.903 8.449 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.467 5.619 9.367 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.508 6.519 9.421 1.00 0.00 C ATOM 0 H THR P 43 -6.248 3.755 9.444 1.00 0.00 H new ATOM 0 HA THR P 43 -7.014 5.068 7.158 1.00 0.00 H new ATOM 0 HB THR P 43 -5.165 6.519 7.616 1.00 0.00 H new ATOM 0 HG1 THR P 43 -3.990 6.446 9.588 1.00 0.00 H new ATOM 0 HG21 THR P 43 -6.028 7.322 9.980 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.354 6.920 8.864 1.00 0.00 H new ATOM 0 HG23 THR P 43 -6.860 5.754 10.114 1.00 0.00 H new ATOM 684 N ALA P 44 -4.034 3.611 6.767 1.00 0.00 N ATOM 685 CA ALA P 44 -3.114 3.083 5.687 1.00 0.00 C ATOM 686 C ALA P 44 -3.802 2.384 4.459 1.00 0.00 C ATOM 687 O ALA P 44 -3.410 2.568 3.320 1.00 0.00 O ATOM 688 CB ALA P 44 -2.223 2.108 6.383 1.00 0.00 C ATOM 0 H ALA P 44 -3.803 3.281 7.704 1.00 0.00 H new ATOM 0 HA ALA P 44 -2.604 3.934 5.235 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.523 1.679 5.666 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -1.668 2.619 7.170 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -2.826 1.313 6.822 1.00 0.00 H new ATOM 694 N GLN P 45 -4.898 1.686 4.718 1.00 0.00 N ATOM 695 CA GLN P 45 -5.568 0.997 3.710 1.00 0.00 C ATOM 696 C GLN P 45 -6.210 1.966 2.680 1.00 0.00 C ATOM 697 O GLN P 45 -6.222 1.718 1.492 1.00 0.00 O ATOM 698 CB GLN P 45 -6.725 0.200 4.334 1.00 0.00 C ATOM 699 CG GLN P 45 -6.359 -1.161 4.930 1.00 0.00 C ATOM 700 CD GLN P 45 -5.118 -1.206 5.863 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.082 -1.756 5.552 1.00 0.00 O ATOM 702 NE2 GLN P 45 -5.138 -0.408 6.977 1.00 0.00 N ATOM 0 H GLN P 45 -5.320 1.603 5.643 1.00 0.00 H new ATOM 0 HA GLN P 45 -4.838 0.358 3.213 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.177 0.808 5.118 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -7.487 0.047 3.570 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.219 -1.529 5.490 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.192 -1.858 4.109 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -6.001 0.062 7.252 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -4.290 -0.284 7.531 1.00 0.00 H new ATOM 711 N VAL P 46 -6.768 3.097 3.159 1.00 0.00 N ATOM 712 CA VAL P 46 -7.532 4.059 2.361 1.00 0.00 C ATOM 713 C VAL P 46 -6.595 4.684 1.350 1.00 0.00 C ATOM 714 O VAL P 46 -6.824 4.484 0.136 1.00 0.00 O ATOM 715 CB VAL P 46 -8.299 5.068 3.223 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.475 5.851 2.486 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.078 4.520 4.438 1.00 0.00 C ATOM 0 H VAL P 46 -6.693 3.367 4.140 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.325 3.546 1.817 1.00 0.00 H new ATOM 0 HB VAL P 46 -7.437 5.674 3.499 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -9.950 6.538 3.187 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.067 6.414 1.646 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.214 5.138 2.120 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -9.571 5.343 4.955 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -9.826 3.804 4.098 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.387 4.025 5.120 1.00 0.00 H new ATOM 727 N LYS P 47 -5.397 5.081 1.710 1.00 0.00 N ATOM 728 CA LYS P 47 -4.322 5.394 0.823 1.00 0.00 C ATOM 729 C LYS P 47 -3.899 4.283 -0.179 1.00 0.00 C ATOM 730 O LYS P 47 -3.942 4.617 -1.353 1.00 0.00 O ATOM 731 CB LYS P 47 -3.067 5.690 1.784 1.00 0.00 C ATOM 732 CG LYS P 47 -2.513 7.057 1.817 1.00 0.00 C ATOM 733 CD LYS P 47 -2.016 7.801 3.106 1.00 0.00 C ATOM 734 CE LYS P 47 -1.632 6.846 4.257 1.00 0.00 C ATOM 735 NZ LYS P 47 -0.934 7.669 5.337 1.00 0.00 N ATOM 0 H LYS P 47 -5.141 5.198 2.690 1.00 0.00 H new ATOM 0 HA LYS P 47 -4.652 6.219 0.191 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.358 5.426 2.801 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.262 5.013 1.497 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -1.667 7.052 1.130 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -3.277 7.699 1.378 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -1.153 8.416 2.851 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -2.799 8.477 3.451 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -2.520 6.360 4.662 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -0.974 6.056 3.894 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -0.664 7.048 6.126 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.082 8.113 4.939 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -1.580 8.407 5.683 1.00 0.00 H new ATOM 749 N ILE P 48 -3.780 2.959 0.221 1.00 0.00 N ATOM 750 CA ILE P 48 -3.366 1.880 -0.725 1.00 0.00 C ATOM 751 C ILE P 48 -4.543 1.669 -1.739 1.00 0.00 C ATOM 752 O ILE P 48 -4.248 1.293 -2.881 1.00 0.00 O ATOM 753 CB ILE P 48 -3.157 0.563 0.059 1.00 0.00 C ATOM 754 CG1 ILE P 48 -1.736 0.625 0.582 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.277 -0.664 -0.843 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.321 -0.526 1.477 1.00 0.00 C ATOM 0 H ILE P 48 -3.963 2.635 1.171 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.442 2.153 -1.236 1.00 0.00 H new ATOM 0 HB ILE P 48 -3.910 0.470 0.841 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -1.055 0.665 -0.268 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -1.611 1.556 1.135 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -3.123 -1.567 -0.252 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -4.270 -0.689 -1.293 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.524 -0.613 -1.629 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.288 -0.385 1.796 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -1.970 -0.559 2.352 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.406 -1.463 0.927 1.00 0.00 H new ATOM 768 N TRP P 49 -5.792 1.930 -1.307 1.00 0.00 N ATOM 769 CA TRP P 49 -6.934 1.737 -2.195 1.00 0.00 C ATOM 770 C TRP P 49 -6.911 2.820 -3.228 1.00 0.00 C ATOM 771 O TRP P 49 -6.918 2.535 -4.442 1.00 0.00 O ATOM 772 CB TRP P 49 -8.224 1.834 -1.412 1.00 0.00 C ATOM 773 CG TRP P 49 -9.464 1.680 -2.314 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.741 0.553 -3.022 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.317 2.685 -2.926 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.917 0.689 -3.767 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.310 2.046 -3.732 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.417 4.108 -2.812 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.304 2.755 -4.390 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.411 4.812 -3.526 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.399 4.110 -4.253 1.00 0.00 C ATOM 0 H TRP P 49 -6.024 2.266 -0.372 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.875 0.754 -2.661 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.239 1.063 -0.642 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.266 2.796 -0.901 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.129 -0.337 -3.011 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.407 -0.063 -4.252 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -9.729 4.646 -2.177 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.010 2.230 -5.017 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.416 5.892 -3.517 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.226 4.643 -4.698 1.00 0.00 H new ATOM 792 N PHE P 50 -6.919 4.113 -2.798 1.00 0.00 N ATOM 793 CA PHE P 50 -6.879 5.255 -3.719 1.00 0.00 C ATOM 794 C PHE P 50 -5.719 5.162 -4.659 1.00 0.00 C ATOM 795 O PHE P 50 -5.987 5.340 -5.833 1.00 0.00 O ATOM 796 CB PHE P 50 -6.761 6.515 -2.825 1.00 0.00 C ATOM 797 CG PHE P 50 -8.094 7.146 -2.458 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.537 8.220 -3.250 1.00 0.00 C ATOM 799 CD2 PHE P 50 -8.871 6.723 -1.377 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.727 8.845 -2.861 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.059 7.410 -0.987 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.521 8.469 -1.776 1.00 0.00 C ATOM 0 H PHE P 50 -6.953 4.377 -1.813 1.00 0.00 H new ATOM 0 HA PHE P 50 -7.772 5.284 -4.343 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.233 6.249 -1.909 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.150 7.256 -3.340 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -7.984 8.547 -4.118 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.563 5.850 -0.820 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -10.059 9.688 -3.449 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.594 7.117 -0.096 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.450 8.973 -1.556 1.00 0.00 H new ATOM 812 N LYS P 51 -4.533 4.858 -4.173 1.00 0.00 N ATOM 813 CA LYS P 51 -3.322 4.916 -4.921 1.00 0.00 C ATOM 814 C LYS P 51 -3.377 3.901 -6.103 1.00 0.00 C ATOM 815 O LYS P 51 -3.328 4.364 -7.222 1.00 0.00 O ATOM 816 CB LYS P 51 -2.189 4.659 -3.959 1.00 0.00 C ATOM 817 CG LYS P 51 -0.762 5.001 -4.436 1.00 0.00 C ATOM 818 CD LYS P 51 0.164 3.729 -4.515 1.00 0.00 C ATOM 819 CE LYS P 51 0.643 3.158 -3.173 1.00 0.00 C ATOM 820 NZ LYS P 51 1.803 3.908 -2.680 1.00 0.00 N ATOM 0 H LYS P 51 -4.395 4.554 -3.209 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.170 5.893 -5.380 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.385 5.226 -3.049 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -2.210 3.603 -3.688 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -0.813 5.472 -5.418 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -0.319 5.728 -3.756 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.374 2.946 -5.049 1.00 0.00 H new ATOM 0 HD3 LYS P 51 1.040 3.979 -5.114 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.165 3.204 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS P 51 0.906 2.107 -3.291 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 2.114 3.509 -1.772 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 2.578 3.842 -3.371 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 1.541 4.906 -2.548 1.00 0.00 H new