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 10 THR OG1 : rot 94:sc= 0.0305 USER MOD Set 1.2: P 12 SER OG : rot 180:sc= 0.0302 USER MOD Single : P 11 SER OG : rot 180:sc= 0 USER MOD Single : P 13 GLN : amide:sc= 0.181 X(o=0.18,f=0) USER MOD Single : P 19 GLN : amide:sc=-0.000863 X(o=-0.00086,f=0) USER MOD Single : P 20 HIS :FLIP no HE2:sc= -0.221 F(o=-0.82,f=-0.22) USER MOD Single : P 23 GLN : amide:sc= -0.0493 X(o=-0.049,f=0) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc= -0.35 USER MOD Single : P 36 SER OG : rot 45:sc= 1.28 USER MOD Single : P 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -0.347 X(o=-0.35,f=-0.37) USER MOD Single : P 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 LYS NZ :NH3+ -159:sc= -0.0581 (180deg=-0.419) USER MOD ----------------------------------------------------------------- ATOM 158 N THR P 10 -14.678 -4.827 -1.364 1.00 0.00 N ATOM 159 CA THR P 10 -15.932 -5.141 -1.949 1.00 0.00 C ATOM 160 C THR P 10 -16.519 -3.833 -2.549 1.00 0.00 C ATOM 161 O THR P 10 -16.021 -2.706 -2.316 1.00 0.00 O ATOM 162 CB THR P 10 -16.894 -5.876 -0.914 1.00 0.00 C ATOM 163 OG1 THR P 10 -17.238 -4.973 0.157 1.00 0.00 O ATOM 164 CG2 THR P 10 -16.220 -6.986 -0.180 1.00 0.00 C ATOM 0 HA THR P 10 -15.815 -5.861 -2.759 1.00 0.00 H new ATOM 0 HB THR P 10 -17.733 -6.228 -1.514 1.00 0.00 H new ATOM 0 HG1 THR P 10 -18.086 -4.528 -0.050 1.00 0.00 H new ATOM 0 HG21 THR P 10 -16.926 -7.448 0.510 1.00 0.00 H new ATOM 0 HG22 THR P 10 -15.868 -7.732 -0.892 1.00 0.00 H new ATOM 0 HG23 THR P 10 -15.372 -6.590 0.379 1.00 0.00 H new ATOM 172 N SER P 11 -17.509 -3.955 -3.455 1.00 0.00 N ATOM 173 CA SER P 11 -18.236 -2.897 -4.088 1.00 0.00 C ATOM 174 C SER P 11 -18.810 -1.876 -3.104 1.00 0.00 C ATOM 175 O SER P 11 -18.737 -0.704 -3.426 1.00 0.00 O ATOM 176 CB SER P 11 -19.269 -3.488 -5.019 1.00 0.00 C ATOM 177 OG SER P 11 -18.669 -4.216 -6.023 1.00 0.00 O ATOM 0 H SER P 11 -17.825 -4.872 -3.769 1.00 0.00 H new ATOM 0 HA SER P 11 -17.537 -2.310 -4.683 1.00 0.00 H new ATOM 0 HB2 SER P 11 -19.947 -4.129 -4.456 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.871 -2.690 -5.453 1.00 0.00 H new ATOM 0 HG SER P 11 -19.357 -4.590 -6.612 1.00 0.00 H new ATOM 183 N SER P 12 -19.362 -2.288 -2.005 1.00 0.00 N ATOM 184 CA SER P 12 -19.822 -1.382 -0.963 1.00 0.00 C ATOM 185 C SER P 12 -18.717 -0.397 -0.532 1.00 0.00 C ATOM 186 O SER P 12 -18.846 0.835 -0.465 1.00 0.00 O ATOM 187 CB SER P 12 -20.482 -2.039 0.240 1.00 0.00 C ATOM 188 OG SER P 12 -19.640 -3.029 0.756 1.00 0.00 O ATOM 0 H SER P 12 -19.514 -3.273 -1.790 1.00 0.00 H new ATOM 0 HA SER P 12 -20.627 -0.823 -1.440 1.00 0.00 H new ATOM 0 HB2 SER P 12 -20.692 -1.292 1.005 1.00 0.00 H new ATOM 0 HB3 SER P 12 -21.438 -2.476 -0.050 1.00 0.00 H new ATOM 0 HG SER P 12 -20.067 -3.450 1.532 1.00 0.00 H new ATOM 194 N GLN P 13 -17.588 -1.023 -0.276 1.00 0.00 N ATOM 195 CA GLN P 13 -16.315 -0.320 0.087 1.00 0.00 C ATOM 196 C GLN P 13 -15.833 0.663 -1.000 1.00 0.00 C ATOM 197 O GLN P 13 -15.618 1.844 -0.849 1.00 0.00 O ATOM 198 CB GLN P 13 -15.295 -1.345 0.596 1.00 0.00 C ATOM 199 CG GLN P 13 -15.838 -2.052 1.774 1.00 0.00 C ATOM 200 CD GLN P 13 -14.749 -2.754 2.537 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.999 -3.530 2.001 1.00 0.00 O ATOM 202 NE2 GLN P 13 -14.594 -2.483 3.798 1.00 0.00 N ATOM 0 H GLN P 13 -17.497 -2.039 -0.306 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.489 0.359 0.921 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -15.061 -2.060 -0.192 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -14.363 -0.844 0.859 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -16.343 -1.341 2.427 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.586 -2.777 1.453 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -15.224 -1.827 4.260 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -13.842 -2.926 4.326 1.00 0.00 H new ATOM 211 N ILE P 14 -15.842 0.177 -2.218 1.00 0.00 N ATOM 212 CA ILE P 14 -15.526 0.989 -3.384 1.00 0.00 C ATOM 213 C ILE P 14 -16.462 2.181 -3.580 1.00 0.00 C ATOM 214 O ILE P 14 -16.058 3.306 -3.903 1.00 0.00 O ATOM 215 CB ILE P 14 -15.406 0.112 -4.647 1.00 0.00 C ATOM 216 CG1 ILE P 14 -14.289 -0.874 -4.497 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.968 0.916 -5.906 1.00 0.00 C ATOM 218 CD1 ILE P 14 -14.319 -2.148 -5.386 1.00 0.00 C ATOM 0 H ILE P 14 -16.068 -0.793 -2.436 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.551 1.438 -3.195 1.00 0.00 H new ATOM 0 HB ILE P 14 -16.395 -0.332 -4.762 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -13.353 -0.351 -4.693 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -14.263 -1.194 -3.455 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.901 0.244 -6.762 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.701 1.696 -6.113 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -13.994 1.372 -5.726 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -13.448 -2.766 -5.166 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -15.227 -2.714 -5.179 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -14.303 -1.859 -6.437 1.00 0.00 H new ATOM 230 N ALA P 15 -17.685 1.906 -3.262 1.00 0.00 N ATOM 231 CA ALA P 15 -18.772 2.864 -3.460 1.00 0.00 C ATOM 232 C ALA P 15 -18.659 3.921 -2.414 1.00 0.00 C ATOM 233 O ALA P 15 -18.805 5.086 -2.724 1.00 0.00 O ATOM 234 CB ALA P 15 -20.098 2.194 -3.260 1.00 0.00 C ATOM 0 H ALA P 15 -17.979 1.017 -2.857 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.704 3.273 -4.468 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.898 2.919 -3.410 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.206 1.380 -3.977 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.155 1.795 -2.247 1.00 0.00 H new ATOM 240 N GLU P 16 -18.314 3.611 -1.174 1.00 0.00 N ATOM 241 CA GLU P 16 -17.962 4.485 -0.122 1.00 0.00 C ATOM 242 C GLU P 16 -16.727 5.352 -0.572 1.00 0.00 C ATOM 243 O GLU P 16 -16.788 6.568 -0.724 1.00 0.00 O ATOM 244 CB GLU P 16 -17.529 3.682 1.065 1.00 0.00 C ATOM 245 CG GLU P 16 -18.483 3.518 2.286 1.00 0.00 C ATOM 246 CD GLU P 16 -19.143 2.149 2.550 1.00 0.00 C ATOM 247 OE1 GLU P 16 -20.404 2.041 2.665 1.00 0.00 O ATOM 248 OE2 GLU P 16 -18.280 1.297 2.829 1.00 0.00 O ATOM 0 H GLU P 16 -18.277 2.637 -0.874 1.00 0.00 H new ATOM 0 HA GLU P 16 -18.818 5.113 0.125 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.285 2.681 0.708 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -16.603 4.123 1.434 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -17.921 3.788 3.180 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -19.282 4.252 2.178 1.00 0.00 H new ATOM 255 N LEU P 17 -15.660 4.637 -1.021 1.00 0.00 N ATOM 256 CA LEU P 17 -14.358 5.195 -1.327 1.00 0.00 C ATOM 257 C LEU P 17 -14.509 6.214 -2.458 1.00 0.00 C ATOM 258 O LEU P 17 -14.065 7.369 -2.215 1.00 0.00 O ATOM 259 CB LEU P 17 -13.412 4.043 -1.744 1.00 0.00 C ATOM 260 CG LEU P 17 -12.750 3.546 -0.442 1.00 0.00 C ATOM 261 CD1 LEU P 17 -11.975 2.251 -0.430 1.00 0.00 C ATOM 262 CD2 LEU P 17 -11.815 4.603 0.166 1.00 0.00 C ATOM 0 H LEU P 17 -15.706 3.630 -1.177 1.00 0.00 H new ATOM 0 HA LEU P 17 -13.937 5.700 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -13.965 3.240 -2.232 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.663 4.391 -2.455 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.655 3.348 0.133 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.585 2.069 0.572 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.633 1.431 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.146 2.316 -1.135 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.370 4.212 1.081 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.026 4.844 -0.547 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.384 5.504 0.396 1.00 0.00 H new ATOM 274 N GLU P 18 -15.239 5.911 -3.550 1.00 0.00 N ATOM 275 CA GLU P 18 -15.447 6.797 -4.628 1.00 0.00 C ATOM 276 C GLU P 18 -16.316 7.866 -4.112 1.00 0.00 C ATOM 277 O GLU P 18 -16.059 9.036 -4.416 1.00 0.00 O ATOM 278 CB GLU P 18 -16.121 6.105 -5.780 1.00 0.00 C ATOM 279 CG GLU P 18 -15.153 5.132 -6.489 1.00 0.00 C ATOM 280 CD GLU P 18 -15.606 4.605 -7.789 1.00 0.00 C ATOM 281 OE1 GLU P 18 -16.524 3.787 -7.927 1.00 0.00 O ATOM 282 OE2 GLU P 18 -14.873 4.945 -8.750 1.00 0.00 O ATOM 0 H GLU P 18 -15.698 5.009 -3.675 1.00 0.00 H new ATOM 0 HA GLU P 18 -14.497 7.182 -4.999 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -16.992 5.558 -5.420 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -16.482 6.847 -6.492 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -14.201 5.641 -6.637 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -14.964 4.290 -5.824 1.00 0.00 H new ATOM 289 N GLN P 19 -17.441 7.656 -3.393 1.00 0.00 N ATOM 290 CA GLN P 19 -18.426 8.739 -3.166 1.00 0.00 C ATOM 291 C GLN P 19 -17.816 9.808 -2.180 1.00 0.00 C ATOM 292 O GLN P 19 -17.983 11.041 -2.318 1.00 0.00 O ATOM 293 CB GLN P 19 -19.772 8.263 -2.650 1.00 0.00 C ATOM 294 CG GLN P 19 -20.763 8.092 -3.812 1.00 0.00 C ATOM 295 CD GLN P 19 -20.417 6.918 -4.729 1.00 0.00 C ATOM 296 OE1 GLN P 19 -20.994 5.880 -4.651 1.00 0.00 O ATOM 297 NE2 GLN P 19 -19.574 7.092 -5.765 1.00 0.00 N ATOM 0 H GLN P 19 -17.688 6.763 -2.966 1.00 0.00 H new ATOM 0 HA GLN P 19 -18.625 9.180 -4.143 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -19.652 7.316 -2.124 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -20.167 8.980 -1.930 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -21.765 7.947 -3.408 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -20.786 9.010 -4.400 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -19.062 7.969 -5.864 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -19.447 6.347 -6.450 1.00 0.00 H new ATOM 306 N HIS P 20 -17.078 9.377 -1.141 1.00 0.00 N ATOM 307 CA HIS P 20 -16.365 10.308 -0.294 1.00 0.00 C ATOM 308 C HIS P 20 -15.124 10.932 -0.936 1.00 0.00 C ATOM 309 O HIS P 20 -14.862 12.144 -0.696 1.00 0.00 O ATOM 310 CB HIS P 20 -16.169 9.579 1.000 1.00 0.00 C ATOM 311 CG HIS P 20 -17.516 9.282 1.647 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.069 8.018 1.752 1.00 0.00 N flip ATOM 313 CD2 HIS P 20 -18.470 10.211 1.996 1.00 0.00 C flip ATOM 314 CE1 HIS P 20 -19.284 8.171 2.375 1.00 0.00 C flip ATOM 315 NE2 HIS P 20 -19.454 9.477 2.570 1.00 0.00 N flip ATOM 0 H HIS P 20 -16.970 8.396 -0.882 1.00 0.00 H new ATOM 0 HA HIS P 20 -16.933 11.221 -0.115 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -15.629 8.649 0.823 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -15.558 10.179 1.675 1.00 0.00 H new ATOM 0 HD1 HIS P 20 -17.655 7.143 1.430 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -18.441 11.280 1.847 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -19.969 7.384 2.653 1.00 0.00 H new ATOM 323 N PHE P 21 -14.425 10.233 -1.843 1.00 0.00 N ATOM 324 CA PHE P 21 -13.388 10.753 -2.781 1.00 0.00 C ATOM 325 C PHE P 21 -13.952 11.894 -3.680 1.00 0.00 C ATOM 326 O PHE P 21 -13.369 12.937 -3.809 1.00 0.00 O ATOM 327 CB PHE P 21 -12.801 9.576 -3.599 1.00 0.00 C ATOM 328 CG PHE P 21 -12.163 9.959 -4.910 1.00 0.00 C ATOM 329 CD1 PHE P 21 -12.955 10.217 -5.988 1.00 0.00 C ATOM 330 CD2 PHE P 21 -10.776 10.308 -5.069 1.00 0.00 C ATOM 331 CE1 PHE P 21 -12.555 10.786 -7.223 1.00 0.00 C ATOM 332 CE2 PHE P 21 -10.246 10.690 -6.296 1.00 0.00 C ATOM 333 CZ PHE P 21 -11.107 11.025 -7.411 1.00 0.00 C ATOM 0 H PHE P 21 -14.568 9.230 -1.957 1.00 0.00 H new ATOM 0 HA PHE P 21 -12.576 11.204 -2.211 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -12.058 9.065 -2.987 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -13.598 8.859 -3.797 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -14.000 9.960 -5.891 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -10.126 10.272 -4.207 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -13.273 11.033 -7.991 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -9.174 10.738 -6.420 1.00 0.00 H new ATOM 0 HZ PHE P 21 -10.713 11.428 -8.332 1.00 0.00 H new ATOM 343 N LEU P 22 -15.125 11.716 -4.265 1.00 0.00 N ATOM 344 CA LEU P 22 -15.874 12.806 -4.978 1.00 0.00 C ATOM 345 C LEU P 22 -15.871 14.173 -4.218 1.00 0.00 C ATOM 346 O LEU P 22 -15.636 15.173 -4.918 1.00 0.00 O ATOM 347 CB LEU P 22 -17.255 12.314 -5.385 1.00 0.00 C ATOM 348 CG LEU P 22 -17.577 11.168 -6.384 1.00 0.00 C ATOM 349 CD1 LEU P 22 -19.084 11.097 -6.594 1.00 0.00 C ATOM 350 CD2 LEU P 22 -16.887 11.263 -7.681 1.00 0.00 C ATOM 0 H LEU P 22 -15.609 10.818 -4.274 1.00 0.00 H new ATOM 0 HA LEU P 22 -15.334 13.038 -5.896 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -17.750 12.036 -4.455 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -17.773 13.191 -5.772 1.00 0.00 H new ATOM 0 HG LEU P 22 -17.197 10.253 -5.929 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -19.316 10.295 -7.294 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -19.575 10.901 -5.641 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -19.440 12.045 -6.997 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -17.175 10.420 -8.309 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -17.165 12.195 -8.174 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -15.809 11.245 -7.522 1.00 0.00 H new ATOM 362 N GLN P 23 -16.156 14.141 -2.880 1.00 0.00 N ATOM 363 CA GLN P 23 -16.079 15.241 -1.954 1.00 0.00 C ATOM 364 C GLN P 23 -14.627 15.732 -1.600 1.00 0.00 C ATOM 365 O GLN P 23 -14.493 16.860 -1.150 1.00 0.00 O ATOM 366 CB GLN P 23 -16.923 14.959 -0.677 1.00 0.00 C ATOM 367 CG GLN P 23 -18.301 14.281 -0.854 1.00 0.00 C ATOM 368 CD GLN P 23 -19.201 14.787 -1.961 1.00 0.00 C ATOM 369 OE1 GLN P 23 -19.490 15.970 -2.130 1.00 0.00 O ATOM 370 NE2 GLN P 23 -19.674 13.761 -2.673 1.00 0.00 N ATOM 0 H GLN P 23 -16.461 13.281 -2.424 1.00 0.00 H new ATOM 0 HA GLN P 23 -16.515 16.084 -2.490 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -16.326 14.334 -0.013 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.081 15.908 -0.165 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -18.132 13.217 -1.020 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -18.843 14.374 0.087 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -19.375 12.810 -2.458 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -20.334 13.928 -3.432 1.00 0.00 H new ATOM 379 N GLY P 24 -13.620 15.033 -1.979 1.00 0.00 N ATOM 380 CA GLY P 24 -12.157 15.245 -1.783 1.00 0.00 C ATOM 381 C GLY P 24 -11.209 14.379 -2.592 1.00 0.00 C ATOM 382 O GLY P 24 -10.889 13.274 -2.125 1.00 0.00 O ATOM 0 H GLY P 24 -13.781 14.176 -2.508 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -11.935 16.288 -2.009 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -11.934 15.093 -0.727 1.00 0.00 H new ATOM 386 N ARG P 25 -10.862 14.778 -3.802 1.00 0.00 N ATOM 387 CA ARG P 25 -10.141 13.909 -4.733 1.00 0.00 C ATOM 388 C ARG P 25 -8.680 13.571 -4.292 1.00 0.00 C ATOM 389 O ARG P 25 -7.976 12.807 -5.003 1.00 0.00 O ATOM 390 CB ARG P 25 -10.212 14.454 -6.145 1.00 0.00 C ATOM 391 CG ARG P 25 -11.589 14.780 -6.681 1.00 0.00 C ATOM 392 CD ARG P 25 -11.594 15.039 -8.203 1.00 0.00 C ATOM 393 NE ARG P 25 -12.995 15.373 -8.672 1.00 0.00 N ATOM 394 CZ ARG P 25 -13.454 16.547 -9.063 1.00 0.00 C ATOM 395 NH1 ARG P 25 -12.929 17.698 -8.887 1.00 0.00 N ATOM 396 NH2 ARG P 25 -14.586 16.598 -9.628 1.00 0.00 N ATOM 0 H ARG P 25 -11.067 15.706 -4.172 1.00 0.00 H new ATOM 0 HA ARG P 25 -10.656 12.948 -4.715 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -9.606 15.359 -6.191 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -9.750 13.727 -6.813 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.266 13.956 -6.455 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -11.975 15.660 -6.166 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -10.917 15.860 -8.442 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -11.226 14.159 -8.730 1.00 0.00 H new ATOM 0 HE ARG P 25 -13.661 14.601 -8.687 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -12.043 17.784 -8.388 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -13.395 18.531 -9.245 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -15.123 15.743 -9.772 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -14.961 17.494 -9.939 1.00 0.00 H new ATOM 410 N TYR P 26 -8.245 14.121 -3.146 1.00 0.00 N ATOM 411 CA TYR P 26 -6.960 13.723 -2.488 1.00 0.00 C ATOM 412 C TYR P 26 -7.175 13.550 -0.983 1.00 0.00 C ATOM 413 O TYR P 26 -8.015 14.270 -0.352 1.00 0.00 O ATOM 414 CB TYR P 26 -5.976 14.828 -2.695 1.00 0.00 C ATOM 415 CG TYR P 26 -5.653 15.264 -4.149 1.00 0.00 C ATOM 416 CD1 TYR P 26 -4.598 14.728 -4.876 1.00 0.00 C ATOM 417 CD2 TYR P 26 -6.515 16.148 -4.748 1.00 0.00 C ATOM 418 CE1 TYR P 26 -4.382 15.158 -6.192 1.00 0.00 C ATOM 419 CE2 TYR P 26 -6.332 16.667 -6.068 1.00 0.00 C ATOM 420 CZ TYR P 26 -5.203 16.201 -6.792 1.00 0.00 C ATOM 421 OH TYR P 26 -4.977 16.784 -7.970 1.00 0.00 O ATOM 0 H TYR P 26 -8.757 14.846 -2.644 1.00 0.00 H new ATOM 0 HA TYR P 26 -6.603 12.786 -2.914 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -6.342 15.704 -2.159 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -5.040 14.533 -2.221 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -3.950 13.987 -4.431 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -7.382 16.470 -4.190 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -3.591 14.707 -6.773 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -7.021 17.381 -6.495 1.00 0.00 H new ATOM 0 HH TYR P 26 -5.674 17.451 -8.144 1.00 0.00 H new ATOM 431 N LEU P 27 -6.605 12.465 -0.411 1.00 0.00 N ATOM 432 CA LEU P 27 -6.757 12.170 1.002 1.00 0.00 C ATOM 433 C LEU P 27 -5.983 13.143 1.849 1.00 0.00 C ATOM 434 O LEU P 27 -4.955 13.746 1.418 1.00 0.00 O ATOM 435 CB LEU P 27 -6.169 10.781 1.265 1.00 0.00 C ATOM 436 CG LEU P 27 -7.137 9.660 1.544 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.404 8.690 2.418 1.00 0.00 C ATOM 438 CD2 LEU P 27 -8.338 10.113 2.325 1.00 0.00 C ATOM 0 H LEU P 27 -6.038 11.788 -0.921 1.00 0.00 H new ATOM 0 HA LEU P 27 -7.816 12.230 1.254 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -5.568 10.500 0.400 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -5.489 10.858 2.113 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.481 9.249 0.595 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -7.057 7.850 2.656 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -5.520 8.326 1.895 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -6.101 9.187 3.340 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -9.001 9.265 2.497 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -8.016 10.522 3.283 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -8.869 10.881 1.763 1.00 0.00 H new ATOM 450 N THR P 28 -6.497 13.304 3.070 1.00 0.00 N ATOM 451 CA THR P 28 -5.946 14.035 4.184 1.00 0.00 C ATOM 452 C THR P 28 -6.414 13.323 5.422 1.00 0.00 C ATOM 453 O THR P 28 -7.435 12.663 5.427 1.00 0.00 O ATOM 454 CB THR P 28 -6.475 15.509 4.136 1.00 0.00 C ATOM 455 OG1 THR P 28 -7.936 15.558 4.101 1.00 0.00 O ATOM 456 CG2 THR P 28 -5.936 16.197 2.929 1.00 0.00 C ATOM 0 H THR P 28 -7.393 12.882 3.313 1.00 0.00 H new ATOM 0 HA THR P 28 -4.857 14.077 4.162 1.00 0.00 H new ATOM 0 HB THR P 28 -6.137 16.012 5.042 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.231 16.492 4.073 1.00 0.00 H new ATOM 0 HG21 THR P 28 -6.306 17.222 2.899 1.00 0.00 H new ATOM 0 HG22 THR P 28 -4.847 16.205 2.971 1.00 0.00 H new ATOM 0 HG23 THR P 28 -6.260 15.668 2.033 1.00 0.00 H new ATOM 464 N ALA P 29 -5.813 13.600 6.564 1.00 0.00 N ATOM 465 CA ALA P 29 -6.060 12.825 7.839 1.00 0.00 C ATOM 466 C ALA P 29 -7.624 12.895 8.129 1.00 0.00 C ATOM 467 O ALA P 29 -8.213 11.909 8.571 1.00 0.00 O ATOM 468 CB ALA P 29 -5.257 13.211 9.077 1.00 0.00 C ATOM 0 H ALA P 29 -5.138 14.357 6.670 1.00 0.00 H new ATOM 0 HA ALA P 29 -5.695 11.815 7.651 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.542 12.569 9.910 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.193 13.090 8.873 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.461 14.251 9.333 1.00 0.00 H new ATOM 474 N PRO P 30 -8.378 14.059 7.877 1.00 0.00 N ATOM 475 CA PRO P 30 -9.789 14.053 8.084 1.00 0.00 C ATOM 476 C PRO P 30 -10.627 13.274 7.075 1.00 0.00 C ATOM 477 O PRO P 30 -11.658 12.708 7.446 1.00 0.00 O ATOM 478 CB PRO P 30 -10.266 15.556 7.974 1.00 0.00 C ATOM 479 CG PRO P 30 -9.135 16.332 7.368 1.00 0.00 C ATOM 480 CD PRO P 30 -7.911 15.395 7.531 1.00 0.00 C ATOM 0 HA PRO P 30 -9.941 13.565 9.047 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -11.161 15.632 7.356 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -10.522 15.952 8.957 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.325 16.562 6.320 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -8.982 17.282 7.881 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.335 15.364 6.606 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.247 15.775 8.308 1.00 0.00 H new ATOM 488 N ARG P 31 -10.218 13.247 5.820 1.00 0.00 N ATOM 489 CA ARG P 31 -10.818 12.446 4.755 1.00 0.00 C ATOM 490 C ARG P 31 -10.649 10.934 5.012 1.00 0.00 C ATOM 491 O ARG P 31 -11.568 10.148 5.021 1.00 0.00 O ATOM 492 CB ARG P 31 -10.156 12.736 3.360 1.00 0.00 C ATOM 493 CG ARG P 31 -10.623 13.957 2.558 1.00 0.00 C ATOM 494 CD ARG P 31 -10.940 15.259 3.321 1.00 0.00 C ATOM 495 NE ARG P 31 -10.765 16.435 2.528 1.00 0.00 N ATOM 496 CZ ARG P 31 -11.506 16.893 1.563 1.00 0.00 C ATOM 497 NH1 ARG P 31 -12.675 16.420 1.188 1.00 0.00 N ATOM 498 NH2 ARG P 31 -11.058 17.907 0.877 1.00 0.00 N ATOM 0 H ARG P 31 -9.427 13.803 5.496 1.00 0.00 H new ATOM 0 HA ARG P 31 -11.872 12.723 4.747 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.082 12.837 3.519 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.304 11.855 2.735 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -9.853 14.184 1.820 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -11.518 13.669 2.007 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -11.969 15.221 3.680 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -10.298 15.323 4.200 1.00 0.00 H new ATOM 0 HE ARG P 31 -9.942 16.994 2.751 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -13.079 15.618 1.671 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -13.177 16.855 0.414 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.152 18.316 1.104 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -11.614 18.291 0.113 1.00 0.00 H new ATOM 512 N LEU P 32 -9.370 10.521 5.204 1.00 0.00 N ATOM 513 CA LEU P 32 -8.922 9.248 5.661 1.00 0.00 C ATOM 514 C LEU P 32 -9.673 8.757 6.861 1.00 0.00 C ATOM 515 O LEU P 32 -10.187 7.628 6.827 1.00 0.00 O ATOM 516 CB LEU P 32 -7.298 9.396 5.788 1.00 0.00 C ATOM 517 CG LEU P 32 -6.523 8.025 5.878 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.298 8.239 6.717 1.00 0.00 C ATOM 519 CD2 LEU P 32 -7.305 6.875 6.515 1.00 0.00 C ATOM 0 H LEU P 32 -8.587 11.147 5.018 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.142 8.435 4.970 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -6.928 9.953 4.927 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.068 9.988 6.674 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.315 7.734 4.849 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.743 7.304 6.795 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -4.668 8.998 6.253 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.592 8.571 7.713 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -6.686 5.978 6.530 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -7.580 7.143 7.535 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -8.207 6.683 5.935 1.00 0.00 H new ATOM 531 N ALA P 33 -9.725 9.482 7.961 1.00 0.00 N ATOM 532 CA ALA P 33 -10.428 9.138 9.197 1.00 0.00 C ATOM 533 C ALA P 33 -11.918 8.889 8.904 1.00 0.00 C ATOM 534 O ALA P 33 -12.486 7.941 9.390 1.00 0.00 O ATOM 535 CB ALA P 33 -10.235 10.167 10.327 1.00 0.00 C ATOM 0 H ALA P 33 -9.251 10.383 8.027 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.978 8.218 9.571 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -10.785 9.844 11.211 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -9.175 10.247 10.569 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -10.608 11.138 10.002 1.00 0.00 H new ATOM 541 N ASP P 34 -12.502 9.795 8.163 1.00 0.00 N ATOM 542 CA ASP P 34 -13.975 9.731 8.174 1.00 0.00 C ATOM 543 C ASP P 34 -14.476 8.556 7.339 1.00 0.00 C ATOM 544 O ASP P 34 -15.447 7.894 7.643 1.00 0.00 O ATOM 545 CB ASP P 34 -14.489 11.113 7.668 1.00 0.00 C ATOM 546 CG ASP P 34 -16.046 11.165 7.648 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.762 11.667 6.696 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.571 10.750 8.729 1.00 0.00 O ATOM 0 H ASP P 34 -12.059 10.518 7.596 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.364 9.549 9.176 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -14.105 11.904 8.312 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -14.104 11.302 6.666 1.00 0.00 H new ATOM 553 N LEU P 35 -13.736 8.316 6.253 1.00 0.00 N ATOM 554 CA LEU P 35 -14.013 7.212 5.384 1.00 0.00 C ATOM 555 C LEU P 35 -13.705 5.897 6.069 1.00 0.00 C ATOM 556 O LEU P 35 -14.487 4.937 6.072 1.00 0.00 O ATOM 557 CB LEU P 35 -13.156 7.351 4.069 1.00 0.00 C ATOM 558 CG LEU P 35 -13.813 6.963 2.764 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.259 6.816 2.754 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.329 7.887 1.649 1.00 0.00 C ATOM 0 H LEU P 35 -12.939 8.886 5.969 1.00 0.00 H new ATOM 0 HA LEU P 35 -15.073 7.222 5.131 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.832 8.388 3.987 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.258 6.745 4.187 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.485 5.937 2.594 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.589 6.536 1.754 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.551 6.041 3.463 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.723 7.761 3.038 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -13.805 7.604 0.710 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.589 8.917 1.892 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.247 7.800 1.548 1.00 0.00 H new ATOM 572 N SER P 36 -12.577 5.837 6.830 1.00 0.00 N ATOM 573 CA SER P 36 -12.213 4.596 7.507 1.00 0.00 C ATOM 574 C SER P 36 -13.324 4.076 8.466 1.00 0.00 C ATOM 575 O SER P 36 -13.592 2.902 8.653 1.00 0.00 O ATOM 576 CB SER P 36 -10.798 4.782 8.174 1.00 0.00 C ATOM 577 OG SER P 36 -10.455 3.918 9.241 1.00 0.00 O ATOM 0 H SER P 36 -11.934 6.615 6.977 1.00 0.00 H new ATOM 0 HA SER P 36 -12.131 3.791 6.777 1.00 0.00 H new ATOM 0 HB2 SER P 36 -10.043 4.670 7.396 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.731 5.807 8.538 1.00 0.00 H new ATOM 0 HG SER P 36 -10.693 2.997 9.006 1.00 0.00 H new ATOM 583 N ALA P 37 -13.944 5.040 9.137 1.00 0.00 N ATOM 584 CA ALA P 37 -15.157 4.895 10.013 1.00 0.00 C ATOM 585 C ALA P 37 -16.366 4.333 9.249 1.00 0.00 C ATOM 586 O ALA P 37 -16.963 3.425 9.735 1.00 0.00 O ATOM 587 CB ALA P 37 -15.307 6.232 10.726 1.00 0.00 C ATOM 0 H ALA P 37 -13.616 6.005 9.099 1.00 0.00 H new ATOM 0 HA ALA P 37 -15.058 4.129 10.782 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -16.175 6.198 11.384 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -14.412 6.432 11.316 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.441 7.024 9.989 1.00 0.00 H new ATOM 593 N LYS P 38 -16.681 4.809 8.089 1.00 0.00 N ATOM 594 CA LYS P 38 -17.792 4.265 7.262 1.00 0.00 C ATOM 595 C LYS P 38 -17.461 2.981 6.522 1.00 0.00 C ATOM 596 O LYS P 38 -18.279 2.088 6.477 1.00 0.00 O ATOM 597 CB LYS P 38 -18.324 5.404 6.351 1.00 0.00 C ATOM 598 CG LYS P 38 -19.161 6.348 7.163 1.00 0.00 C ATOM 599 CD LYS P 38 -20.159 7.209 6.332 1.00 0.00 C ATOM 600 CE LYS P 38 -21.251 6.484 5.578 1.00 0.00 C ATOM 601 NZ LYS P 38 -22.192 7.474 5.036 1.00 0.00 N ATOM 0 H LYS P 38 -16.192 5.592 7.655 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.591 3.939 7.928 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.490 5.940 5.897 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -18.916 4.986 5.537 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.723 5.773 7.899 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -18.500 7.015 7.717 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -20.633 7.920 7.009 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -19.583 7.790 5.612 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -20.822 5.890 4.771 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -21.771 5.792 6.240 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -22.948 6.985 4.515 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -22.607 8.022 5.816 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -21.687 8.117 4.392 1.00 0.00 H new ATOM 615 N LEU P 39 -16.281 2.925 5.899 1.00 0.00 N ATOM 616 CA LEU P 39 -15.769 1.745 5.245 1.00 0.00 C ATOM 617 C LEU P 39 -15.405 0.673 6.188 1.00 0.00 C ATOM 618 O LEU P 39 -15.419 -0.502 5.719 1.00 0.00 O ATOM 619 CB LEU P 39 -14.414 2.117 4.605 1.00 0.00 C ATOM 620 CG LEU P 39 -14.476 2.867 3.208 1.00 0.00 C ATOM 621 CD1 LEU P 39 -13.015 3.341 3.049 1.00 0.00 C ATOM 622 CD2 LEU P 39 -14.881 1.850 2.183 1.00 0.00 C ATOM 0 H LEU P 39 -15.650 3.724 5.841 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.547 1.410 4.559 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.866 2.746 5.306 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -13.834 1.203 4.477 1.00 0.00 H new ATOM 0 HG LEU P 39 -15.178 3.696 3.116 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -12.909 3.884 2.110 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -12.753 3.997 3.879 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -12.351 2.477 3.045 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -14.937 2.324 1.203 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -14.145 1.047 2.157 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -15.857 1.439 2.443 1.00 0.00 H new ATOM 634 N ALA P 40 -15.213 0.986 7.493 1.00 0.00 N ATOM 635 CA ALA P 40 -14.611 0.100 8.518 1.00 0.00 C ATOM 636 C ALA P 40 -13.281 -0.478 7.994 1.00 0.00 C ATOM 637 O ALA P 40 -13.008 -1.672 8.177 1.00 0.00 O ATOM 638 CB ALA P 40 -15.673 -0.885 9.022 1.00 0.00 C ATOM 0 H ALA P 40 -15.482 1.893 7.873 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.309 0.637 9.417 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.234 -1.539 9.776 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.504 -0.332 9.460 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -16.037 -1.486 8.188 1.00 0.00 H new ATOM 644 N LEU P 41 -12.400 0.263 7.421 1.00 0.00 N ATOM 645 CA LEU P 41 -11.045 -0.144 7.014 1.00 0.00 C ATOM 646 C LEU P 41 -9.936 0.443 7.887 1.00 0.00 C ATOM 647 O LEU P 41 -10.092 1.516 8.430 1.00 0.00 O ATOM 648 CB LEU P 41 -10.883 0.111 5.450 1.00 0.00 C ATOM 649 CG LEU P 41 -11.717 -0.856 4.526 1.00 0.00 C ATOM 650 CD1 LEU P 41 -11.559 -0.409 3.056 1.00 0.00 C ATOM 651 CD2 LEU P 41 -11.303 -2.350 4.585 1.00 0.00 C ATOM 0 H LEU P 41 -12.591 1.239 7.196 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.924 -1.213 7.189 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -11.176 1.138 5.233 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -9.829 0.018 5.190 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.739 -0.788 4.899 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -12.133 -1.073 2.410 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.925 0.612 2.945 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -10.507 -0.449 2.774 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.937 -2.930 3.914 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -10.262 -2.451 4.279 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.419 -2.720 5.604 1.00 0.00 H new ATOM 663 N GLY P 42 -8.847 -0.293 7.945 1.00 0.00 N ATOM 664 CA GLY P 42 -7.572 0.261 8.427 1.00 0.00 C ATOM 665 C GLY P 42 -7.134 1.523 7.754 1.00 0.00 C ATOM 666 O GLY P 42 -7.256 1.654 6.542 1.00 0.00 O ATOM 0 H GLY P 42 -8.805 -1.274 7.669 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.657 0.449 9.497 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.794 -0.491 8.296 1.00 0.00 H new ATOM 670 N THR P 43 -6.640 2.549 8.417 1.00 0.00 N ATOM 671 CA THR P 43 -6.241 3.832 7.842 1.00 0.00 C ATOM 672 C THR P 43 -5.142 3.788 6.748 1.00 0.00 C ATOM 673 O THR P 43 -5.176 4.605 5.797 1.00 0.00 O ATOM 674 CB THR P 43 -5.630 4.798 8.873 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.709 4.092 9.571 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.677 5.432 9.813 1.00 0.00 C ATOM 0 H THR P 43 -6.496 2.515 9.426 1.00 0.00 H new ATOM 0 HA THR P 43 -7.198 4.152 7.430 1.00 0.00 H new ATOM 0 HB THR P 43 -5.178 5.642 8.353 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.291 4.672 10.241 1.00 0.00 H new ATOM 0 HG21 THR P 43 -6.179 6.102 10.514 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.400 5.996 9.224 1.00 0.00 H new ATOM 0 HG23 THR P 43 -7.193 4.647 10.366 1.00 0.00 H new ATOM 684 N ALA P 44 -4.275 2.784 6.764 1.00 0.00 N ATOM 685 CA ALA P 44 -3.544 2.449 5.554 1.00 0.00 C ATOM 686 C ALA P 44 -4.391 2.135 4.312 1.00 0.00 C ATOM 687 O ALA P 44 -4.109 2.556 3.225 1.00 0.00 O ATOM 688 CB ALA P 44 -2.553 1.352 5.872 1.00 0.00 C ATOM 0 H ALA P 44 -4.066 2.204 7.576 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.025 3.358 5.249 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.997 1.091 4.971 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -1.860 1.699 6.638 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.087 0.474 6.236 1.00 0.00 H new ATOM 694 N GLN P 45 -5.512 1.347 4.397 1.00 0.00 N ATOM 695 CA GLN P 45 -6.285 0.997 3.171 1.00 0.00 C ATOM 696 C GLN P 45 -6.979 2.137 2.485 1.00 0.00 C ATOM 697 O GLN P 45 -7.095 1.990 1.230 1.00 0.00 O ATOM 698 CB GLN P 45 -7.395 0.009 3.569 1.00 0.00 C ATOM 699 CG GLN P 45 -6.817 -1.431 3.641 1.00 0.00 C ATOM 700 CD GLN P 45 -5.795 -1.676 4.786 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.593 -1.554 4.576 1.00 0.00 O ATOM 702 NE2 GLN P 45 -6.269 -2.095 5.942 1.00 0.00 N ATOM 0 H GLN P 45 -5.883 0.960 5.265 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.543 0.604 2.476 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.816 0.290 4.534 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -8.207 0.049 2.843 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.644 -2.132 3.757 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.336 -1.660 2.690 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -7.276 -2.184 6.078 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -5.629 -2.331 6.700 1.00 0.00 H new ATOM 711 N VAL P 46 -7.355 3.228 3.075 1.00 0.00 N ATOM 712 CA VAL P 46 -7.891 4.354 2.287 1.00 0.00 C ATOM 713 C VAL P 46 -6.839 5.086 1.516 1.00 0.00 C ATOM 714 O VAL P 46 -7.015 5.422 0.364 1.00 0.00 O ATOM 715 CB VAL P 46 -8.710 5.330 3.233 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.585 6.284 2.397 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.518 4.677 4.337 1.00 0.00 C ATOM 0 H VAL P 46 -7.312 3.387 4.082 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.563 3.938 1.537 1.00 0.00 H new ATOM 0 HB VAL P 46 -7.944 5.889 3.771 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.140 6.946 3.062 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -8.950 6.878 1.740 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.285 5.703 1.797 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -10.032 5.445 4.915 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.252 4.000 3.899 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.852 4.116 4.992 1.00 0.00 H new ATOM 727 N LYS P 47 -5.612 5.277 2.082 1.00 0.00 N ATOM 728 CA LYS P 47 -4.422 5.871 1.370 1.00 0.00 C ATOM 729 C LYS P 47 -3.992 4.911 0.244 1.00 0.00 C ATOM 730 O LYS P 47 -3.844 5.435 -0.831 1.00 0.00 O ATOM 731 CB LYS P 47 -3.229 5.964 2.341 1.00 0.00 C ATOM 732 CG LYS P 47 -3.454 7.089 3.377 1.00 0.00 C ATOM 733 CD LYS P 47 -2.557 7.174 4.609 1.00 0.00 C ATOM 734 CE LYS P 47 -2.437 5.903 5.425 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.398 6.070 6.422 1.00 0.00 N ATOM 0 H LYS P 47 -5.411 5.024 3.050 1.00 0.00 H new ATOM 0 HA LYS P 47 -4.694 6.855 0.988 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.096 5.012 2.854 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.313 6.155 1.782 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -3.372 8.039 2.849 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.483 7.007 3.728 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -1.559 7.474 4.289 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -2.935 7.965 5.257 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -3.387 5.676 5.908 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.201 5.061 4.775 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -1.313 5.199 6.984 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.492 6.267 5.950 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -1.642 6.864 7.048 1.00 0.00 H new ATOM 749 N ILE P 48 -3.864 3.640 0.454 1.00 0.00 N ATOM 750 CA ILE P 48 -3.641 2.661 -0.558 1.00 0.00 C ATOM 751 C ILE P 48 -4.755 2.675 -1.584 1.00 0.00 C ATOM 752 O ILE P 48 -4.442 2.672 -2.770 1.00 0.00 O ATOM 753 CB ILE P 48 -3.357 1.262 0.042 1.00 0.00 C ATOM 754 CG1 ILE P 48 -1.994 1.231 0.832 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.162 0.235 -1.083 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.910 -0.073 1.681 1.00 0.00 C ATOM 0 H ILE P 48 -3.915 3.236 1.389 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.732 2.927 -1.097 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.204 1.037 0.690 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -1.157 1.277 0.135 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -1.918 2.104 1.480 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.963 -0.745 -0.650 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -4.065 0.186 -1.692 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.320 0.534 -1.707 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.966 -0.092 2.226 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -2.739 -0.101 2.389 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.966 -0.940 1.023 1.00 0.00 H new ATOM 768 N TRP P 49 -6.033 2.721 -1.242 1.00 0.00 N ATOM 769 CA TRP P 49 -7.032 2.748 -2.281 1.00 0.00 C ATOM 770 C TRP P 49 -6.965 3.993 -3.121 1.00 0.00 C ATOM 771 O TRP P 49 -6.933 3.841 -4.306 1.00 0.00 O ATOM 772 CB TRP P 49 -8.340 2.768 -1.613 1.00 0.00 C ATOM 773 CG TRP P 49 -9.524 2.803 -2.594 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.805 1.799 -3.443 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.246 3.909 -3.183 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.777 2.168 -4.406 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.084 3.494 -4.294 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.130 5.282 -2.940 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -11.772 4.440 -5.026 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -10.961 6.231 -3.556 1.00 0.00 C ATOM 781 CH2 TRP P 49 -11.747 5.808 -4.647 1.00 0.00 C ATOM 0 H TRP P 49 -6.388 2.740 -0.286 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.872 1.885 -2.928 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.429 1.887 -0.978 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.393 3.639 -0.959 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.343 0.824 -3.396 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.190 1.532 -5.088 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -9.372 5.625 -2.252 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -12.335 4.137 -5.896 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -10.997 7.252 -3.205 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -12.333 6.529 -5.198 1.00 0.00 H new ATOM 792 N PHE P 50 -6.948 5.179 -2.463 1.00 0.00 N ATOM 793 CA PHE P 50 -6.930 6.396 -3.212 1.00 0.00 C ATOM 794 C PHE P 50 -5.719 6.448 -4.229 1.00 0.00 C ATOM 795 O PHE P 50 -5.896 6.754 -5.370 1.00 0.00 O ATOM 796 CB PHE P 50 -6.801 7.632 -2.305 1.00 0.00 C ATOM 797 CG PHE P 50 -8.018 8.473 -1.995 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.107 9.832 -2.283 1.00 0.00 C ATOM 799 CD2 PHE P 50 -8.961 7.915 -1.099 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.123 10.605 -1.643 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.108 8.642 -0.702 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.176 10.017 -1.036 1.00 0.00 C ATOM 0 H PHE P 50 -6.947 5.288 -1.449 1.00 0.00 H new ATOM 0 HA PHE P 50 -7.880 6.413 -3.747 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.390 7.294 -1.354 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.059 8.290 -2.758 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -7.420 10.293 -2.978 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.803 6.919 -0.712 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -9.048 11.682 -1.645 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.909 8.162 -0.160 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.062 10.590 -0.807 1.00 0.00 H new ATOM 812 N LYS P 51 -4.522 6.051 -3.802 1.00 0.00 N ATOM 813 CA LYS P 51 -3.279 6.094 -4.571 1.00 0.00 C ATOM 814 C LYS P 51 -3.393 5.151 -5.750 1.00 0.00 C ATOM 815 O LYS P 51 -3.035 5.481 -6.900 1.00 0.00 O ATOM 816 CB LYS P 51 -2.174 5.603 -3.598 1.00 0.00 C ATOM 817 CG LYS P 51 -0.769 5.805 -3.955 1.00 0.00 C ATOM 818 CD LYS P 51 -0.024 4.578 -4.333 1.00 0.00 C ATOM 819 CE LYS P 51 0.324 3.689 -3.148 1.00 0.00 C ATOM 820 NZ LYS P 51 1.293 4.345 -2.310 1.00 0.00 N ATOM 0 H LYS P 51 -4.385 5.672 -2.865 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.060 7.090 -4.956 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.342 6.090 -2.638 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -2.323 4.534 -3.444 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -0.721 6.509 -4.786 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -0.261 6.272 -3.111 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.620 4.005 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS P 51 0.895 4.864 -4.845 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.575 3.466 -2.573 1.00 0.00 H new ATOM 0 HE3 LYS P 51 0.721 2.737 -3.501 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 1.786 3.637 -1.729 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.984 4.846 -2.905 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 0.811 5.027 -1.690 1.00 0.00 H new