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 Set 1.1: P 20 HIS : no HE2:sc= -0.599 K(o=0.98,f=-5.8!) USER MOD Set 1.2: P 38 LYS NZ :NH3+ -110:sc= 1.58 (180deg=0.0425) USER MOD Single : P 10 THR OG1 : rot 180:sc= 0 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= 0.246 X(o=0.25,f=0.26) USER MOD Single : P 19 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.26) USER MOD Single : P 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot -169:sc= -0.889 USER MOD Single : P 36 SER OG : rot 65:sc= 0.683 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -0.0282 K(o=-0.028,f=-0.85) 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 -13.789 -5.564 2.819 1.00 0.00 N ATOM 159 CA THR P 10 -15.073 -6.198 2.543 1.00 0.00 C ATOM 160 C THR P 10 -15.874 -5.503 1.396 1.00 0.00 C ATOM 161 O THR P 10 -15.494 -4.414 1.003 1.00 0.00 O ATOM 162 CB THR P 10 -15.963 -6.388 3.805 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.732 -5.270 4.104 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.335 -6.900 5.118 1.00 0.00 C ATOM 0 HA THR P 10 -14.804 -7.195 2.193 1.00 0.00 H new ATOM 0 HB THR P 10 -16.562 -7.225 3.446 1.00 0.00 H new ATOM 0 HG1 THR P 10 -17.270 -5.448 4.903 1.00 0.00 H new ATOM 0 HG21 THR P 10 -16.105 -6.970 5.887 1.00 0.00 H new ATOM 0 HG22 THR P 10 -14.897 -7.885 4.952 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.558 -6.208 5.444 1.00 0.00 H new ATOM 172 N SER P 11 -16.863 -6.152 0.785 1.00 0.00 N ATOM 173 CA SER P 11 -17.652 -5.561 -0.316 1.00 0.00 C ATOM 174 C SER P 11 -18.456 -4.340 0.131 1.00 0.00 C ATOM 175 O SER P 11 -18.415 -3.333 -0.520 1.00 0.00 O ATOM 176 CB SER P 11 -18.577 -6.683 -0.916 1.00 0.00 C ATOM 177 OG SER P 11 -17.832 -7.827 -1.276 1.00 0.00 O ATOM 0 H SER P 11 -17.147 -7.100 1.032 1.00 0.00 H new ATOM 0 HA SER P 11 -16.972 -5.193 -1.084 1.00 0.00 H new ATOM 0 HB2 SER P 11 -19.338 -6.958 -0.186 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.099 -6.297 -1.791 1.00 0.00 H new ATOM 0 HG SER P 11 -18.434 -8.507 -1.644 1.00 0.00 H new ATOM 183 N SER P 12 -18.861 -4.279 1.405 1.00 0.00 N ATOM 184 CA SER P 12 -19.361 -3.064 2.042 1.00 0.00 C ATOM 185 C SER P 12 -18.343 -1.900 2.087 1.00 0.00 C ATOM 186 O SER P 12 -18.733 -0.692 2.071 1.00 0.00 O ATOM 187 CB SER P 12 -19.687 -3.306 3.497 1.00 0.00 C ATOM 188 OG SER P 12 -20.861 -4.057 3.571 1.00 0.00 O ATOM 0 H SER P 12 -18.849 -5.087 2.028 1.00 0.00 H new ATOM 0 HA SER P 12 -20.224 -2.800 1.431 1.00 0.00 H new ATOM 0 HB2 SER P 12 -18.868 -3.835 3.985 1.00 0.00 H new ATOM 0 HB3 SER P 12 -19.811 -2.358 4.020 1.00 0.00 H new ATOM 0 HG SER P 12 -21.084 -4.223 4.511 1.00 0.00 H new ATOM 194 N GLN P 13 -17.079 -2.221 2.406 1.00 0.00 N ATOM 195 CA GLN P 13 -15.955 -1.254 2.475 1.00 0.00 C ATOM 196 C GLN P 13 -15.547 -0.648 1.151 1.00 0.00 C ATOM 197 O GLN P 13 -15.462 0.546 0.970 1.00 0.00 O ATOM 198 CB GLN P 13 -14.867 -1.874 3.243 1.00 0.00 C ATOM 199 CG GLN P 13 -15.257 -2.123 4.714 1.00 0.00 C ATOM 200 CD GLN P 13 -14.040 -2.642 5.431 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.229 -3.465 4.995 1.00 0.00 O ATOM 202 NE2 GLN P 13 -13.912 -2.269 6.689 1.00 0.00 N ATOM 0 H GLN P 13 -16.797 -3.176 2.628 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.291 -0.362 3.004 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.590 -2.820 2.778 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -13.987 -1.231 3.206 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.609 -1.201 5.177 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.073 -2.843 4.776 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -14.561 -1.591 7.089 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -13.164 -2.658 7.263 1.00 0.00 H new ATOM 211 N ILE P 14 -15.425 -1.466 0.157 1.00 0.00 N ATOM 212 CA ILE P 14 -15.247 -0.991 -1.230 1.00 0.00 C ATOM 213 C ILE P 14 -16.410 -0.156 -1.628 1.00 0.00 C ATOM 214 O ILE P 14 -16.254 0.992 -2.190 1.00 0.00 O ATOM 215 CB ILE P 14 -14.936 -2.060 -2.313 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.614 -2.718 -1.915 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.762 -1.504 -3.755 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.368 -4.095 -2.497 1.00 0.00 C ATOM 0 H ILE P 14 -15.442 -2.481 0.253 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.328 -0.405 -1.196 1.00 0.00 H new ATOM 0 HB ILE P 14 -15.790 -2.737 -2.346 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -12.797 -2.063 -2.218 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -13.577 -2.791 -0.828 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.548 -2.326 -4.438 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.679 -1.004 -4.065 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -13.937 -0.792 -3.773 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -12.404 -4.469 -2.152 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.158 -4.773 -2.173 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -13.365 -4.035 -3.585 1.00 0.00 H new ATOM 230 N ALA P 15 -17.666 -0.523 -1.226 1.00 0.00 N ATOM 231 CA ALA P 15 -18.855 0.341 -1.376 1.00 0.00 C ATOM 232 C ALA P 15 -18.793 1.713 -0.676 1.00 0.00 C ATOM 233 O ALA P 15 -18.933 2.673 -1.353 1.00 0.00 O ATOM 234 CB ALA P 15 -20.136 -0.338 -0.888 1.00 0.00 C ATOM 0 H ALA P 15 -17.869 -1.424 -0.793 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.864 0.512 -2.453 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.980 0.339 -1.020 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.307 -1.248 -1.463 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.035 -0.590 0.168 1.00 0.00 H new ATOM 240 N GLU P 16 -18.351 1.793 0.604 1.00 0.00 N ATOM 241 CA GLU P 16 -18.089 3.019 1.268 1.00 0.00 C ATOM 242 C GLU P 16 -16.958 3.789 0.509 1.00 0.00 C ATOM 243 O GLU P 16 -17.255 4.965 0.150 1.00 0.00 O ATOM 244 CB GLU P 16 -17.539 2.705 2.668 1.00 0.00 C ATOM 245 CG GLU P 16 -18.275 2.384 3.900 1.00 0.00 C ATOM 246 CD GLU P 16 -19.554 3.301 4.103 1.00 0.00 C ATOM 247 OE1 GLU P 16 -19.345 4.512 4.272 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.700 2.786 3.793 1.00 0.00 O ATOM 0 H GLU P 16 -18.175 0.972 1.183 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.005 3.608 1.311 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -16.862 1.864 2.520 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -16.924 3.567 2.926 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -18.583 1.339 3.873 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -17.610 2.499 4.756 1.00 0.00 H new ATOM 255 N LEU P 17 -15.889 3.197 0.195 1.00 0.00 N ATOM 256 CA LEU P 17 -14.783 3.849 -0.527 1.00 0.00 C ATOM 257 C LEU P 17 -15.241 4.485 -1.772 1.00 0.00 C ATOM 258 O LEU P 17 -14.856 5.610 -1.994 1.00 0.00 O ATOM 259 CB LEU P 17 -13.632 2.858 -0.724 1.00 0.00 C ATOM 260 CG LEU P 17 -13.016 2.576 0.673 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.310 1.229 0.876 1.00 0.00 C ATOM 262 CD2 LEU P 17 -11.910 3.463 0.995 1.00 0.00 C ATOM 0 H LEU P 17 -15.709 2.218 0.418 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.395 4.669 0.078 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -13.994 1.935 -1.177 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.881 3.271 -1.398 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.921 2.671 1.273 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.929 1.168 1.895 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -13.017 0.418 0.704 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.481 1.143 0.173 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.522 3.217 1.983 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.120 3.343 0.254 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.258 4.496 0.989 1.00 0.00 H new ATOM 274 N GLU P 18 -16.063 3.797 -2.510 1.00 0.00 N ATOM 275 CA GLU P 18 -16.610 4.221 -3.792 1.00 0.00 C ATOM 276 C GLU P 18 -17.642 5.386 -3.638 1.00 0.00 C ATOM 277 O GLU P 18 -17.536 6.383 -4.274 1.00 0.00 O ATOM 278 CB GLU P 18 -17.176 3.034 -4.605 1.00 0.00 C ATOM 279 CG GLU P 18 -16.101 2.268 -5.464 1.00 0.00 C ATOM 280 CD GLU P 18 -16.539 1.840 -6.850 1.00 0.00 C ATOM 281 OE1 GLU P 18 -17.207 0.786 -6.926 1.00 0.00 O ATOM 282 OE2 GLU P 18 -15.953 2.282 -7.859 1.00 0.00 O ATOM 0 H GLU P 18 -16.395 2.874 -2.230 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.778 4.622 -4.371 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.645 2.329 -3.919 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.959 3.403 -5.268 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -15.223 2.906 -5.563 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.790 1.381 -4.913 1.00 0.00 H new ATOM 289 N GLN P 19 -18.658 5.144 -2.890 1.00 0.00 N ATOM 290 CA GLN P 19 -19.580 6.190 -2.578 1.00 0.00 C ATOM 291 C GLN P 19 -19.012 7.484 -1.985 1.00 0.00 C ATOM 292 O GLN P 19 -19.434 8.566 -2.338 1.00 0.00 O ATOM 293 CB GLN P 19 -20.642 5.625 -1.583 1.00 0.00 C ATOM 294 CG GLN P 19 -21.508 4.594 -2.248 1.00 0.00 C ATOM 295 CD GLN P 19 -22.050 5.044 -3.637 1.00 0.00 C ATOM 296 OE1 GLN P 19 -21.875 4.467 -4.650 1.00 0.00 O ATOM 297 NE2 GLN P 19 -22.822 6.105 -3.616 1.00 0.00 N ATOM 0 H GLN P 19 -18.877 4.236 -2.481 1.00 0.00 H new ATOM 0 HA GLN P 19 -19.983 6.490 -3.545 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -20.140 5.183 -0.722 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -21.262 6.439 -1.207 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -20.936 3.674 -2.370 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -22.350 4.362 -1.596 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -22.976 6.607 -2.741 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -23.268 6.428 -4.474 1.00 0.00 H new ATOM 306 N HIS P 20 -17.953 7.477 -1.141 1.00 0.00 N ATOM 307 CA HIS P 20 -17.262 8.728 -0.801 1.00 0.00 C ATOM 308 C HIS P 20 -16.203 9.190 -1.864 1.00 0.00 C ATOM 309 O HIS P 20 -15.988 10.378 -2.094 1.00 0.00 O ATOM 310 CB HIS P 20 -16.959 8.630 0.691 1.00 0.00 C ATOM 311 CG HIS P 20 -18.160 8.402 1.573 1.00 0.00 C ATOM 312 ND1 HIS P 20 -19.233 9.225 1.709 1.00 0.00 N ATOM 313 CD2 HIS P 20 -18.457 7.230 2.233 1.00 0.00 C ATOM 314 CE1 HIS P 20 -20.166 8.605 2.464 1.00 0.00 C ATOM 315 NE2 HIS P 20 -19.748 7.397 2.798 1.00 0.00 N ATOM 0 H HIS P 20 -17.572 6.641 -0.698 1.00 0.00 H new ATOM 0 HA HIS P 20 -17.852 9.639 -0.903 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -16.251 7.816 0.850 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -16.465 9.549 1.007 1.00 0.00 H new ATOM 0 HD1 HIS P 20 -19.320 10.158 1.307 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -17.829 6.354 2.306 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -21.114 9.034 2.752 1.00 0.00 H new ATOM 323 N PHE P 21 -15.705 8.249 -2.608 1.00 0.00 N ATOM 324 CA PHE P 21 -14.914 8.534 -3.918 1.00 0.00 C ATOM 325 C PHE P 21 -15.692 9.282 -5.005 1.00 0.00 C ATOM 326 O PHE P 21 -15.132 10.171 -5.643 1.00 0.00 O ATOM 327 CB PHE P 21 -14.274 7.237 -4.537 1.00 0.00 C ATOM 328 CG PHE P 21 -14.057 7.293 -6.034 1.00 0.00 C ATOM 329 CD1 PHE P 21 -15.133 7.031 -6.930 1.00 0.00 C ATOM 330 CD2 PHE P 21 -12.872 7.770 -6.613 1.00 0.00 C ATOM 331 CE1 PHE P 21 -15.056 7.161 -8.301 1.00 0.00 C ATOM 332 CE2 PHE P 21 -12.695 7.832 -7.994 1.00 0.00 C ATOM 333 CZ PHE P 21 -13.802 7.505 -8.903 1.00 0.00 C ATOM 0 H PHE P 21 -15.795 7.257 -2.390 1.00 0.00 H new ATOM 0 HA PHE P 21 -14.125 9.206 -3.579 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -13.316 7.053 -4.051 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -14.916 6.386 -4.308 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -16.073 6.709 -6.507 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -12.071 8.100 -5.968 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -15.931 7.005 -8.914 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -11.737 8.123 -8.399 1.00 0.00 H new ATOM 0 HZ PHE P 21 -13.676 7.523 -9.976 1.00 0.00 H new ATOM 343 N LEU P 22 -17.017 9.040 -5.245 1.00 0.00 N ATOM 344 CA LEU P 22 -17.936 9.903 -6.029 1.00 0.00 C ATOM 345 C LEU P 22 -17.869 11.413 -5.662 1.00 0.00 C ATOM 346 O LEU P 22 -18.134 12.263 -6.508 1.00 0.00 O ATOM 347 CB LEU P 22 -19.410 9.529 -5.799 1.00 0.00 C ATOM 348 CG LEU P 22 -19.882 8.130 -6.186 1.00 0.00 C ATOM 349 CD1 LEU P 22 -21.364 8.003 -5.850 1.00 0.00 C ATOM 350 CD2 LEU P 22 -19.711 7.861 -7.661 1.00 0.00 C ATOM 0 H LEU P 22 -17.483 8.208 -4.882 1.00 0.00 H new ATOM 0 HA LEU P 22 -17.604 9.739 -7.054 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -19.625 9.668 -4.739 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -20.022 10.247 -6.345 1.00 0.00 H new ATOM 0 HG LEU P 22 -19.279 7.410 -5.633 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -21.715 7.007 -6.122 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -21.510 8.160 -4.781 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -21.929 8.751 -6.407 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -20.060 6.854 -7.890 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -20.292 8.585 -8.233 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -18.658 7.949 -7.927 1.00 0.00 H new ATOM 362 N GLN P 23 -17.496 11.760 -4.413 1.00 0.00 N ATOM 363 CA GLN P 23 -17.381 13.096 -3.924 1.00 0.00 C ATOM 364 C GLN P 23 -15.946 13.655 -3.884 1.00 0.00 C ATOM 365 O GLN P 23 -15.712 14.779 -3.512 1.00 0.00 O ATOM 366 CB GLN P 23 -17.872 13.132 -2.493 1.00 0.00 C ATOM 367 CG GLN P 23 -19.251 12.529 -2.301 1.00 0.00 C ATOM 368 CD GLN P 23 -20.389 13.154 -3.072 1.00 0.00 C ATOM 369 OE1 GLN P 23 -20.484 14.346 -3.185 1.00 0.00 O ATOM 370 NE2 GLN P 23 -21.225 12.408 -3.726 1.00 0.00 N ATOM 0 H GLN P 23 -17.262 11.063 -3.706 1.00 0.00 H new ATOM 0 HA GLN P 23 -17.962 13.703 -4.618 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -17.162 12.598 -1.862 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.888 14.167 -2.150 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -19.199 11.474 -2.570 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.496 12.575 -1.240 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -21.169 11.392 -3.650 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -21.938 12.837 -4.316 1.00 0.00 H new ATOM 379 N GLY P 24 -14.941 12.770 -4.203 1.00 0.00 N ATOM 380 CA GLY P 24 -13.626 13.208 -4.504 1.00 0.00 C ATOM 381 C GLY P 24 -12.717 12.126 -5.031 1.00 0.00 C ATOM 382 O GLY P 24 -12.679 10.965 -4.614 1.00 0.00 O ATOM 0 H GLY P 24 -15.067 11.759 -4.245 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -13.682 14.010 -5.240 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -13.182 13.633 -3.604 1.00 0.00 H new ATOM 386 N ARG P 25 -11.845 12.465 -5.997 1.00 0.00 N ATOM 387 CA ARG P 25 -11.113 11.371 -6.718 1.00 0.00 C ATOM 388 C ARG P 25 -9.869 10.794 -6.040 1.00 0.00 C ATOM 389 O ARG P 25 -9.396 9.796 -6.470 1.00 0.00 O ATOM 390 CB ARG P 25 -10.622 11.925 -8.026 1.00 0.00 C ATOM 391 CG ARG P 25 -11.774 12.426 -8.965 1.00 0.00 C ATOM 392 CD ARG P 25 -12.974 11.337 -8.941 1.00 0.00 C ATOM 393 NE ARG P 25 -14.065 11.481 -9.849 1.00 0.00 N ATOM 394 CZ ARG P 25 -15.225 10.803 -9.767 1.00 0.00 C ATOM 395 NH1 ARG P 25 -15.715 10.159 -8.774 1.00 0.00 N ATOM 396 NH2 ARG P 25 -16.040 10.728 -10.739 1.00 0.00 N ATOM 0 H ARG P 25 -11.628 13.417 -6.293 1.00 0.00 H new ATOM 0 HA ARG P 25 -11.843 10.564 -6.778 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -9.940 12.752 -7.828 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -10.049 11.156 -8.545 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.138 13.397 -8.631 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -11.403 12.557 -9.981 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -12.530 10.357 -9.115 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -13.387 11.326 -7.932 1.00 0.00 H new ATOM 0 HE ARG P 25 -13.958 12.146 -10.615 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -15.204 10.115 -7.892 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -16.616 9.690 -8.865 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -15.825 11.192 -11.622 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -16.909 10.204 -10.637 1.00 0.00 H new ATOM 410 N TYR P 26 -9.295 11.525 -5.055 1.00 0.00 N ATOM 411 CA TYR P 26 -8.201 11.101 -4.254 1.00 0.00 C ATOM 412 C TYR P 26 -8.372 11.562 -2.838 1.00 0.00 C ATOM 413 O TYR P 26 -9.305 12.227 -2.467 1.00 0.00 O ATOM 414 CB TYR P 26 -6.846 11.524 -4.964 1.00 0.00 C ATOM 415 CG TYR P 26 -6.464 12.934 -4.764 1.00 0.00 C ATOM 416 CD1 TYR P 26 -7.383 13.992 -4.740 1.00 0.00 C ATOM 417 CD2 TYR P 26 -5.086 13.244 -4.641 1.00 0.00 C ATOM 418 CE1 TYR P 26 -6.930 15.309 -4.644 1.00 0.00 C ATOM 419 CE2 TYR P 26 -4.595 14.557 -4.496 1.00 0.00 C ATOM 420 CZ TYR P 26 -5.514 15.617 -4.440 1.00 0.00 C ATOM 421 OH TYR P 26 -5.080 16.929 -4.272 1.00 0.00 O ATOM 0 H TYR P 26 -9.621 12.461 -4.814 1.00 0.00 H new ATOM 0 HA TYR P 26 -8.163 10.015 -4.171 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -6.043 10.887 -4.594 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -6.936 11.334 -6.033 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -8.442 13.788 -4.796 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -4.375 12.431 -4.659 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -7.640 16.119 -4.722 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -3.533 14.744 -4.429 1.00 0.00 H new ATOM 0 HH TYR P 26 -4.108 16.939 -4.148 1.00 0.00 H new ATOM 431 N LEU P 27 -7.519 11.053 -1.943 1.00 0.00 N ATOM 432 CA LEU P 27 -7.512 11.477 -0.513 1.00 0.00 C ATOM 433 C LEU P 27 -6.778 12.714 -0.266 1.00 0.00 C ATOM 434 O LEU P 27 -5.889 13.106 -0.979 1.00 0.00 O ATOM 435 CB LEU P 27 -7.002 10.363 0.421 1.00 0.00 C ATOM 436 CG LEU P 27 -7.976 9.127 0.435 1.00 0.00 C ATOM 437 CD1 LEU P 27 -7.531 8.107 1.358 1.00 0.00 C ATOM 438 CD2 LEU P 27 -9.353 9.517 0.905 1.00 0.00 C ATOM 0 H LEU P 27 -6.819 10.346 -2.170 1.00 0.00 H new ATOM 0 HA LEU P 27 -8.558 11.679 -0.282 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -6.011 10.043 0.099 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -6.897 10.755 1.432 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.990 8.758 -0.591 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -8.229 7.270 1.339 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -6.540 7.760 1.066 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -7.488 8.521 2.365 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -10.000 8.640 0.903 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -9.292 9.920 1.916 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.765 10.274 0.237 1.00 0.00 H new ATOM 450 N THR P 28 -7.111 13.273 0.885 1.00 0.00 N ATOM 451 CA THR P 28 -6.413 14.252 1.690 1.00 0.00 C ATOM 452 C THR P 28 -6.615 13.682 3.112 1.00 0.00 C ATOM 453 O THR P 28 -7.432 12.771 3.353 1.00 0.00 O ATOM 454 CB THR P 28 -7.038 15.642 1.561 1.00 0.00 C ATOM 455 OG1 THR P 28 -8.397 15.633 1.954 1.00 0.00 O ATOM 456 CG2 THR P 28 -6.921 16.211 0.139 1.00 0.00 C ATOM 0 H THR P 28 -7.991 13.015 1.330 1.00 0.00 H new ATOM 0 HA THR P 28 -5.370 14.391 1.405 1.00 0.00 H new ATOM 0 HB THR P 28 -6.472 16.290 2.231 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.816 16.482 1.700 1.00 0.00 H new ATOM 0 HG21 THR P 28 -7.380 17.199 0.103 1.00 0.00 H new ATOM 0 HG22 THR P 28 -5.869 16.290 -0.136 1.00 0.00 H new ATOM 0 HG23 THR P 28 -7.430 15.549 -0.561 1.00 0.00 H new ATOM 464 N ALA P 29 -5.882 14.237 4.116 1.00 0.00 N ATOM 465 CA ALA P 29 -6.012 13.747 5.524 1.00 0.00 C ATOM 466 C ALA P 29 -7.431 13.959 6.042 1.00 0.00 C ATOM 467 O ALA P 29 -7.915 13.137 6.846 1.00 0.00 O ATOM 468 CB ALA P 29 -4.956 14.532 6.251 1.00 0.00 C ATOM 0 H ALA P 29 -5.216 14.999 3.988 1.00 0.00 H new ATOM 0 HA ALA P 29 -5.859 12.675 5.652 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -4.957 14.254 7.305 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -3.979 14.314 5.819 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.165 15.598 6.156 1.00 0.00 H new ATOM 474 N PRO P 30 -8.207 15.018 5.686 1.00 0.00 N ATOM 475 CA PRO P 30 -9.602 15.032 6.130 1.00 0.00 C ATOM 476 C PRO P 30 -10.420 13.963 5.429 1.00 0.00 C ATOM 477 O PRO P 30 -10.993 13.174 6.176 1.00 0.00 O ATOM 478 CB PRO P 30 -10.084 16.388 5.686 1.00 0.00 C ATOM 479 CG PRO P 30 -9.059 16.970 4.773 1.00 0.00 C ATOM 480 CD PRO P 30 -7.777 16.310 5.141 1.00 0.00 C ATOM 0 HA PRO P 30 -9.697 14.844 7.199 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -11.043 16.302 5.175 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -10.239 17.038 6.548 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.311 16.782 3.729 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -8.993 18.051 4.896 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.126 16.185 4.276 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.221 16.892 5.876 1.00 0.00 H new ATOM 488 N ARG P 31 -10.336 13.795 4.101 1.00 0.00 N ATOM 489 CA ARG P 31 -10.935 12.765 3.285 1.00 0.00 C ATOM 490 C ARG P 31 -10.776 11.327 3.746 1.00 0.00 C ATOM 491 O ARG P 31 -11.774 10.560 3.887 1.00 0.00 O ATOM 492 CB ARG P 31 -10.588 12.982 1.807 1.00 0.00 C ATOM 493 CG ARG P 31 -11.665 13.548 0.865 1.00 0.00 C ATOM 494 CD ARG P 31 -11.814 15.048 1.261 1.00 0.00 C ATOM 495 NE ARG P 31 -12.863 15.789 0.531 1.00 0.00 N ATOM 496 CZ ARG P 31 -12.657 16.669 -0.429 1.00 0.00 C ATOM 497 NH1 ARG P 31 -11.578 16.828 -1.043 1.00 0.00 N ATOM 498 NH2 ARG P 31 -13.585 17.489 -0.776 1.00 0.00 N ATOM 0 H ARG P 31 -9.793 14.445 3.532 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.008 12.898 3.422 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.729 13.652 1.765 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.265 12.024 1.400 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -11.368 13.445 -0.179 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -12.609 13.015 0.982 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -12.026 15.106 2.329 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -10.859 15.547 1.098 1.00 0.00 H new ATOM 0 HE ARG P 31 -13.831 15.604 0.792 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -10.770 16.250 -0.812 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -11.507 17.535 -1.775 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -14.491 17.462 -0.307 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -13.415 18.166 -1.520 1.00 0.00 H new ATOM 512 N LEU P 32 -9.536 11.038 4.103 1.00 0.00 N ATOM 513 CA LEU P 32 -9.109 9.829 4.764 1.00 0.00 C ATOM 514 C LEU P 32 -9.682 9.543 6.091 1.00 0.00 C ATOM 515 O LEU P 32 -10.392 8.503 6.222 1.00 0.00 O ATOM 516 CB LEU P 32 -7.545 9.817 4.706 1.00 0.00 C ATOM 517 CG LEU P 32 -6.677 8.534 5.020 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.412 8.995 5.690 1.00 0.00 C ATOM 519 CD2 LEU P 32 -7.429 7.466 5.889 1.00 0.00 C ATOM 0 H LEU P 32 -8.763 11.679 3.927 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.528 8.980 4.223 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.271 10.136 3.700 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.205 10.594 5.390 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.458 8.022 4.083 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.788 8.132 5.921 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -4.871 9.666 5.023 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.660 9.521 6.612 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -6.773 6.613 6.065 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -7.713 7.909 6.844 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -8.324 7.133 5.363 1.00 0.00 H new ATOM 531 N ALA P 33 -9.676 10.477 7.056 1.00 0.00 N ATOM 532 CA ALA P 33 -10.207 10.368 8.405 1.00 0.00 C ATOM 533 C ALA P 33 -11.736 10.090 8.427 1.00 0.00 C ATOM 534 O ALA P 33 -12.187 9.259 9.201 1.00 0.00 O ATOM 535 CB ALA P 33 -9.813 11.684 9.281 1.00 0.00 C ATOM 0 H ALA P 33 -9.265 11.396 6.890 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.742 9.499 8.870 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -10.218 11.586 10.288 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -8.728 11.774 9.334 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -10.229 12.574 8.808 1.00 0.00 H new ATOM 541 N ASP P 34 -12.520 10.790 7.579 1.00 0.00 N ATOM 542 CA ASP P 34 -13.950 10.668 7.503 1.00 0.00 C ATOM 543 C ASP P 34 -14.276 9.293 6.883 1.00 0.00 C ATOM 544 O ASP P 34 -15.120 8.680 7.461 1.00 0.00 O ATOM 545 CB ASP P 34 -14.549 11.797 6.748 1.00 0.00 C ATOM 546 CG ASP P 34 -16.036 11.654 6.592 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.691 11.943 7.623 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.573 11.572 5.517 1.00 0.00 O ATOM 0 H ASP P 34 -12.142 11.469 6.919 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.391 10.721 8.498 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -14.328 12.732 7.262 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -14.087 11.858 5.763 1.00 0.00 H new ATOM 553 N LEU P 35 -13.677 8.842 5.770 1.00 0.00 N ATOM 554 CA LEU P 35 -13.887 7.493 5.273 1.00 0.00 C ATOM 555 C LEU P 35 -13.429 6.324 6.286 1.00 0.00 C ATOM 556 O LEU P 35 -14.114 5.315 6.373 1.00 0.00 O ATOM 557 CB LEU P 35 -13.225 7.272 3.920 1.00 0.00 C ATOM 558 CG LEU P 35 -13.985 6.589 2.767 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.449 6.397 2.944 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.631 7.193 1.447 1.00 0.00 C ATOM 0 H LEU P 35 -13.042 9.403 5.202 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.970 7.419 5.171 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.906 8.249 3.557 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.322 6.687 4.098 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.621 5.562 2.790 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.861 5.906 2.062 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.631 5.778 3.822 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.930 7.366 3.078 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.185 6.688 0.656 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.888 8.252 1.451 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.561 7.080 1.270 1.00 0.00 H new ATOM 572 N SER P 36 -12.295 6.491 6.982 1.00 0.00 N ATOM 573 CA SER P 36 -11.794 5.635 8.030 1.00 0.00 C ATOM 574 C SER P 36 -12.902 5.418 9.033 1.00 0.00 C ATOM 575 O SER P 36 -13.138 4.273 9.453 1.00 0.00 O ATOM 576 CB SER P 36 -10.526 6.169 8.770 1.00 0.00 C ATOM 577 OG SER P 36 -9.448 6.318 7.833 1.00 0.00 O ATOM 0 H SER P 36 -11.675 7.282 6.805 1.00 0.00 H new ATOM 0 HA SER P 36 -11.479 4.709 7.549 1.00 0.00 H new ATOM 0 HB2 SER P 36 -10.745 7.126 9.243 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.239 5.480 9.564 1.00 0.00 H new ATOM 0 HG SER P 36 -9.674 7.016 7.183 1.00 0.00 H new ATOM 583 N ALA P 37 -13.601 6.492 9.488 1.00 0.00 N ATOM 584 CA ALA P 37 -14.564 6.330 10.456 1.00 0.00 C ATOM 585 C ALA P 37 -15.768 5.572 9.900 1.00 0.00 C ATOM 586 O ALA P 37 -16.159 4.515 10.414 1.00 0.00 O ATOM 587 CB ALA P 37 -14.876 7.710 10.972 1.00 0.00 C ATOM 0 H ALA P 37 -13.471 7.450 9.163 1.00 0.00 H new ATOM 0 HA ALA P 37 -14.226 5.713 11.288 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.639 7.645 11.748 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -13.973 8.156 11.388 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.243 8.330 10.154 1.00 0.00 H new ATOM 593 N LYS P 38 -16.274 6.001 8.714 1.00 0.00 N ATOM 594 CA LYS P 38 -17.339 5.424 7.911 1.00 0.00 C ATOM 595 C LYS P 38 -17.092 3.928 7.680 1.00 0.00 C ATOM 596 O LYS P 38 -17.930 3.130 8.044 1.00 0.00 O ATOM 597 CB LYS P 38 -17.332 6.079 6.517 1.00 0.00 C ATOM 598 CG LYS P 38 -18.088 7.468 6.306 1.00 0.00 C ATOM 599 CD LYS P 38 -19.440 7.630 6.993 1.00 0.00 C ATOM 600 CE LYS P 38 -20.414 6.474 6.766 1.00 0.00 C ATOM 601 NZ LYS P 38 -20.884 6.499 5.312 1.00 0.00 N ATOM 0 H LYS P 38 -15.898 6.839 8.271 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.280 5.584 8.438 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -16.291 6.225 6.228 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -17.760 5.363 5.816 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -17.433 8.267 6.654 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -18.231 7.617 5.236 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -19.276 7.744 8.065 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -19.903 8.552 6.641 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -19.929 5.524 6.989 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -21.267 6.562 7.439 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -21.884 6.781 5.275 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -20.312 7.181 4.774 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -20.776 5.552 4.896 1.00 0.00 H new ATOM 615 N LEU P 39 -16.004 3.531 7.066 1.00 0.00 N ATOM 616 CA LEU P 39 -15.438 2.178 6.785 1.00 0.00 C ATOM 617 C LEU P 39 -15.062 1.314 7.999 1.00 0.00 C ATOM 618 O LEU P 39 -15.267 0.110 7.886 1.00 0.00 O ATOM 619 CB LEU P 39 -14.150 2.351 6.017 1.00 0.00 C ATOM 620 CG LEU P 39 -14.198 2.668 4.524 1.00 0.00 C ATOM 621 CD1 LEU P 39 -12.839 3.241 4.188 1.00 0.00 C ATOM 622 CD2 LEU P 39 -14.412 1.349 3.857 1.00 0.00 C ATOM 0 H LEU P 39 -15.380 4.241 6.682 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.243 1.665 6.259 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.586 3.148 6.502 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -13.573 1.434 6.137 1.00 0.00 H new ATOM 0 HG LEU P 39 -14.974 3.370 4.219 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -12.802 3.492 3.128 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -12.667 4.140 4.780 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -12.068 2.505 4.414 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -14.458 1.491 2.777 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -13.586 0.680 4.100 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -15.348 0.912 4.206 1.00 0.00 H new ATOM 634 N ALA P 40 -14.507 1.952 9.064 1.00 0.00 N ATOM 635 CA ALA P 40 -13.846 1.287 10.202 1.00 0.00 C ATOM 636 C ALA P 40 -12.520 0.489 9.787 1.00 0.00 C ATOM 637 O ALA P 40 -12.573 -0.703 9.784 1.00 0.00 O ATOM 638 CB ALA P 40 -14.865 0.387 10.917 1.00 0.00 C ATOM 0 H ALA P 40 -14.511 2.968 9.150 1.00 0.00 H new ATOM 0 HA ALA P 40 -13.500 2.058 10.891 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -14.384 -0.109 11.760 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -15.696 0.993 11.278 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.239 -0.363 10.221 1.00 0.00 H new ATOM 644 N LEU P 41 -11.513 1.311 9.413 1.00 0.00 N ATOM 645 CA LEU P 41 -10.295 0.763 8.827 1.00 0.00 C ATOM 646 C LEU P 41 -9.054 1.561 9.313 1.00 0.00 C ATOM 647 O LEU P 41 -9.158 2.720 9.733 1.00 0.00 O ATOM 648 CB LEU P 41 -10.344 0.819 7.259 1.00 0.00 C ATOM 649 CG LEU P 41 -11.185 -0.331 6.586 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.964 -0.294 5.070 1.00 0.00 C ATOM 651 CD2 LEU P 41 -10.684 -1.626 7.150 1.00 0.00 C ATOM 0 H LEU P 41 -11.528 2.326 9.508 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.219 -0.276 9.146 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -10.760 1.780 6.956 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -9.325 0.778 6.875 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.251 -0.215 6.782 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.543 -1.088 4.598 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.285 0.671 4.679 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.906 -0.439 4.853 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.240 -2.454 6.710 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.625 -1.738 6.919 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -10.822 -1.630 8.231 1.00 0.00 H new ATOM 663 N GLY P 42 -7.832 0.979 9.374 1.00 0.00 N ATOM 664 CA GLY P 42 -6.542 1.664 9.561 1.00 0.00 C ATOM 665 C GLY P 42 -6.250 2.763 8.504 1.00 0.00 C ATOM 666 O GLY P 42 -6.501 2.448 7.350 1.00 0.00 O ATOM 0 H GLY P 42 -7.720 -0.031 9.289 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -6.522 2.115 10.553 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -5.742 0.924 9.531 1.00 0.00 H new ATOM 670 N THR P 43 -5.761 3.914 8.852 1.00 0.00 N ATOM 671 CA THR P 43 -5.577 5.015 7.909 1.00 0.00 C ATOM 672 C THR P 43 -4.660 4.794 6.629 1.00 0.00 C ATOM 673 O THR P 43 -4.775 5.446 5.623 1.00 0.00 O ATOM 674 CB THR P 43 -5.089 6.261 8.609 1.00 0.00 C ATOM 675 OG1 THR P 43 -3.896 6.084 9.398 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.126 6.918 9.509 1.00 0.00 C ATOM 0 H THR P 43 -5.470 4.134 9.805 1.00 0.00 H new ATOM 0 HA THR P 43 -6.588 5.103 7.512 1.00 0.00 H new ATOM 0 HB THR P 43 -4.867 6.909 7.761 1.00 0.00 H new ATOM 0 HG1 THR P 43 -3.649 6.937 9.814 1.00 0.00 H new ATOM 0 HG21 THR P 43 -5.695 7.805 9.973 1.00 0.00 H new ATOM 0 HG22 THR P 43 -6.994 7.204 8.915 1.00 0.00 H new ATOM 0 HG23 THR P 43 -6.432 6.216 10.284 1.00 0.00 H new ATOM 684 N ALA P 44 -3.760 3.815 6.696 1.00 0.00 N ATOM 685 CA ALA P 44 -3.107 3.296 5.485 1.00 0.00 C ATOM 686 C ALA P 44 -4.153 2.617 4.539 1.00 0.00 C ATOM 687 O ALA P 44 -4.064 2.652 3.294 1.00 0.00 O ATOM 688 CB ALA P 44 -2.190 2.200 6.001 1.00 0.00 C ATOM 0 H ALA P 44 -3.465 3.366 7.563 1.00 0.00 H new ATOM 0 HA ALA P 44 -2.604 4.089 4.932 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.655 1.749 5.165 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -1.473 2.626 6.703 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -2.783 1.437 6.506 1.00 0.00 H new ATOM 694 N GLN P 45 -5.189 1.899 5.012 1.00 0.00 N ATOM 695 CA GLN P 45 -6.062 1.115 4.130 1.00 0.00 C ATOM 696 C GLN P 45 -6.724 2.010 3.099 1.00 0.00 C ATOM 697 O GLN P 45 -6.784 1.582 1.938 1.00 0.00 O ATOM 698 CB GLN P 45 -7.141 0.377 4.894 1.00 0.00 C ATOM 699 CG GLN P 45 -6.759 -1.064 5.385 1.00 0.00 C ATOM 700 CD GLN P 45 -5.485 -1.054 6.193 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.377 -0.954 5.614 1.00 0.00 O ATOM 702 NE2 GLN P 45 -5.508 -1.086 7.503 1.00 0.00 N ATOM 0 H GLN P 45 -5.438 1.848 6.000 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.423 0.381 3.639 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.421 0.975 5.762 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -8.024 0.303 4.260 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.570 -1.471 5.988 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.640 -1.723 4.525 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -6.397 -1.167 7.996 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -4.636 -1.030 8.030 1.00 0.00 H new ATOM 711 N VAL P 46 -7.154 3.231 3.425 1.00 0.00 N ATOM 712 CA VAL P 46 -7.951 4.035 2.511 1.00 0.00 C ATOM 713 C VAL P 46 -7.025 4.625 1.431 1.00 0.00 C ATOM 714 O VAL P 46 -7.376 4.561 0.230 1.00 0.00 O ATOM 715 CB VAL P 46 -8.747 5.100 3.355 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.843 5.739 2.551 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.292 4.554 4.691 1.00 0.00 C ATOM 0 H VAL P 46 -6.960 3.681 4.320 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.697 3.448 1.975 1.00 0.00 H new ATOM 0 HB VAL P 46 -8.016 5.866 3.615 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.369 6.468 3.168 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.413 6.240 1.684 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.543 4.973 2.217 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -9.828 5.345 5.216 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -9.971 3.724 4.495 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.463 4.207 5.308 1.00 0.00 H new ATOM 727 N LYS P 47 -5.941 5.309 1.838 1.00 0.00 N ATOM 728 CA LYS P 47 -4.865 5.737 0.991 1.00 0.00 C ATOM 729 C LYS P 47 -4.490 4.604 -0.023 1.00 0.00 C ATOM 730 O LYS P 47 -4.585 4.748 -1.208 1.00 0.00 O ATOM 731 CB LYS P 47 -3.617 6.172 1.908 1.00 0.00 C ATOM 732 CG LYS P 47 -3.894 7.390 2.665 1.00 0.00 C ATOM 733 CD LYS P 47 -2.746 8.018 3.480 1.00 0.00 C ATOM 734 CE LYS P 47 -2.282 7.200 4.637 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.047 7.735 5.306 1.00 0.00 N ATOM 0 H LYS P 47 -5.806 5.580 2.812 1.00 0.00 H new ATOM 0 HA LYS P 47 -5.170 6.601 0.401 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.374 5.364 2.598 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.741 6.328 1.278 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -4.255 8.143 1.964 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.712 7.176 3.353 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -1.901 8.194 2.815 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -3.070 8.992 3.848 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -3.085 7.141 5.372 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.087 6.184 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -0.786 7.115 6.099 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.266 7.767 4.620 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -1.233 8.694 5.663 1.00 0.00 H new ATOM 749 N ILE P 48 -4.054 3.356 0.465 1.00 0.00 N ATOM 750 CA ILE P 48 -3.695 2.214 -0.405 1.00 0.00 C ATOM 751 C ILE P 48 -4.785 1.825 -1.471 1.00 0.00 C ATOM 752 O ILE P 48 -4.486 1.616 -2.632 1.00 0.00 O ATOM 753 CB ILE P 48 -3.297 0.994 0.425 1.00 0.00 C ATOM 754 CG1 ILE P 48 -1.899 1.346 0.966 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.165 -0.240 -0.501 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.411 0.313 2.022 1.00 0.00 C ATOM 0 H ILE P 48 -3.956 3.154 1.460 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.838 2.562 -0.981 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.022 0.766 1.206 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -1.189 1.385 0.140 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -1.922 2.340 1.413 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.881 -1.110 0.091 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -4.120 -0.430 -0.992 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.401 -0.049 -1.255 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.421 0.597 2.379 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -2.107 0.293 2.861 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.362 -0.677 1.568 1.00 0.00 H new ATOM 768 N TRP P 49 -6.018 1.883 -1.096 1.00 0.00 N ATOM 769 CA TRP P 49 -7.130 1.732 -2.051 1.00 0.00 C ATOM 770 C TRP P 49 -7.164 2.721 -3.156 1.00 0.00 C ATOM 771 O TRP P 49 -7.081 2.382 -4.346 1.00 0.00 O ATOM 772 CB TRP P 49 -8.497 1.654 -1.357 1.00 0.00 C ATOM 773 CG TRP P 49 -9.561 1.460 -2.412 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.818 0.303 -3.021 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.375 2.499 -3.005 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.887 0.538 -3.937 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.217 1.891 -3.963 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.523 3.836 -2.776 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.157 2.610 -4.707 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.533 4.566 -3.459 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.384 3.938 -4.408 1.00 0.00 C ATOM 0 H TRP P 49 -6.311 2.034 -0.131 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.918 0.774 -2.525 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.514 0.828 -0.646 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.687 2.566 -0.791 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.312 -0.636 -2.853 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.345 -0.183 -4.494 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -9.873 4.339 -2.076 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -12.700 2.131 -5.508 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.656 5.619 -3.253 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.186 4.485 -4.882 1.00 0.00 H new ATOM 792 N PHE P 50 -7.266 4.022 -2.806 1.00 0.00 N ATOM 793 CA PHE P 50 -7.349 5.142 -3.752 1.00 0.00 C ATOM 794 C PHE P 50 -6.144 5.086 -4.710 1.00 0.00 C ATOM 795 O PHE P 50 -6.214 4.975 -5.910 1.00 0.00 O ATOM 796 CB PHE P 50 -7.342 6.457 -2.948 1.00 0.00 C ATOM 797 CG PHE P 50 -8.757 7.012 -2.744 1.00 0.00 C ATOM 798 CD1 PHE P 50 -9.413 7.835 -3.646 1.00 0.00 C ATOM 799 CD2 PHE P 50 -9.453 6.661 -1.555 1.00 0.00 C ATOM 800 CE1 PHE P 50 -10.645 8.404 -3.340 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.720 7.145 -1.280 1.00 0.00 C ATOM 802 CZ PHE P 50 -11.363 7.972 -2.202 1.00 0.00 C ATOM 0 H PHE P 50 -7.293 4.323 -1.832 1.00 0.00 H new ATOM 0 HA PHE P 50 -8.264 5.083 -4.342 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.876 6.286 -1.978 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.734 7.197 -3.468 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -8.959 8.038 -4.605 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.979 5.998 -0.846 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -11.054 9.177 -3.973 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -11.210 6.883 -0.354 1.00 0.00 H new ATOM 0 HZ PHE P 50 -12.388 8.276 -2.049 1.00 0.00 H new ATOM 812 N LYS P 51 -4.955 5.063 -4.088 1.00 0.00 N ATOM 813 CA LYS P 51 -3.602 5.142 -4.654 1.00 0.00 C ATOM 814 C LYS P 51 -3.431 4.061 -5.783 1.00 0.00 C ATOM 815 O LYS P 51 -3.265 4.452 -6.931 1.00 0.00 O ATOM 816 CB LYS P 51 -2.551 5.184 -3.524 1.00 0.00 C ATOM 817 CG LYS P 51 -1.139 5.454 -4.019 1.00 0.00 C ATOM 818 CD LYS P 51 -0.177 4.329 -4.514 1.00 0.00 C ATOM 819 CE LYS P 51 -0.011 3.137 -3.568 1.00 0.00 C ATOM 820 NZ LYS P 51 0.664 2.027 -4.274 1.00 0.00 N ATOM 0 H LYS P 51 -4.915 4.980 -3.072 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.429 6.081 -5.179 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.830 5.956 -2.807 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -2.565 4.234 -2.990 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -1.231 6.165 -4.840 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -0.621 5.968 -3.209 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.541 3.961 -5.473 1.00 0.00 H new ATOM 0 HD3 LYS P 51 0.805 4.768 -4.693 1.00 0.00 H new ATOM 0 HE2 LYS P 51 0.571 3.432 -2.695 1.00 0.00 H new ATOM 0 HE3 LYS P 51 -0.986 2.810 -3.206 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 0.774 1.220 -3.627 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 0.092 1.738 -5.093 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 1.601 2.341 -4.599 1.00 0.00 H new