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 19 GLN : amide:sc= 0.00789 X(o=0.3,f=0.033) USER MOD Set 1.2: P 23 GLN : amide:sc= 0.288 X(o=0.3,f=0.033) USER MOD Set 2.1: P 10 THR OG1 : rot 180:sc= -0.505 USER MOD Set 2.2: P 13 GLN : amide:sc= 0.103 X(o=-0.4,f=-0.51) 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 20 HIS :FLIP no HD1:sc= -1.04 F(o=-2.2,f=-1) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc= 0.252 USER MOD Single : P 36 SER OG : rot 52:sc= 1.15 USER MOD Single : P 38 LYS NZ :NH3+ -113:sc= 0.45 (180deg=-0.0035) USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -1.18 K(o=-1.2,f=-9.1!) 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 -14.237 -4.833 -0.414 1.00 0.00 N ATOM 159 CA THR P 10 -15.554 -5.294 -0.782 1.00 0.00 C ATOM 160 C THR P 10 -16.309 -4.236 -1.594 1.00 0.00 C ATOM 161 O THR P 10 -15.926 -3.056 -1.653 1.00 0.00 O ATOM 162 CB THR P 10 -16.311 -5.916 0.415 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.469 -4.875 1.409 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.488 -7.016 1.046 1.00 0.00 C ATOM 0 HA THR P 10 -15.458 -6.133 -1.471 1.00 0.00 H new ATOM 0 HB THR P 10 -17.264 -6.321 0.075 1.00 0.00 H new ATOM 0 HG1 THR P 10 -16.948 -5.234 2.185 1.00 0.00 H new ATOM 0 HG21 THR P 10 -16.035 -7.443 1.887 1.00 0.00 H new ATOM 0 HG22 THR P 10 -15.293 -7.794 0.308 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.542 -6.606 1.400 1.00 0.00 H new ATOM 172 N SER P 11 -17.400 -4.624 -2.209 1.00 0.00 N ATOM 173 CA SER P 11 -18.216 -3.760 -3.111 1.00 0.00 C ATOM 174 C SER P 11 -18.836 -2.651 -2.296 1.00 0.00 C ATOM 175 O SER P 11 -18.705 -1.509 -2.706 1.00 0.00 O ATOM 176 CB SER P 11 -19.319 -4.476 -3.852 1.00 0.00 C ATOM 177 OG SER P 11 -18.966 -5.704 -4.321 1.00 0.00 O ATOM 0 H SER P 11 -17.777 -5.567 -2.112 1.00 0.00 H new ATOM 0 HA SER P 11 -17.526 -3.390 -3.869 1.00 0.00 H new ATOM 0 HB2 SER P 11 -20.177 -4.585 -3.188 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.641 -3.857 -4.690 1.00 0.00 H new ATOM 0 HG SER P 11 -19.728 -6.108 -4.787 1.00 0.00 H new ATOM 183 N SER P 12 -19.338 -2.928 -1.074 1.00 0.00 N ATOM 184 CA SER P 12 -19.808 -1.862 -0.123 1.00 0.00 C ATOM 185 C SER P 12 -18.714 -1.016 0.484 1.00 0.00 C ATOM 186 O SER P 12 -19.030 0.155 0.742 1.00 0.00 O ATOM 187 CB SER P 12 -20.498 -2.508 1.050 1.00 0.00 C ATOM 188 OG SER P 12 -21.743 -3.177 0.826 1.00 0.00 O ATOM 0 H SER P 12 -19.434 -3.876 -0.710 1.00 0.00 H new ATOM 0 HA SER P 12 -20.449 -1.223 -0.730 1.00 0.00 H new ATOM 0 HB2 SER P 12 -19.807 -3.230 1.484 1.00 0.00 H new ATOM 0 HB3 SER P 12 -20.667 -1.737 1.801 1.00 0.00 H new ATOM 0 HG SER P 12 -22.072 -3.548 1.671 1.00 0.00 H new ATOM 194 N GLN P 13 -17.507 -1.527 0.635 1.00 0.00 N ATOM 195 CA GLN P 13 -16.413 -0.571 0.866 1.00 0.00 C ATOM 196 C GLN P 13 -16.098 0.418 -0.320 1.00 0.00 C ATOM 197 O GLN P 13 -15.981 1.573 -0.169 1.00 0.00 O ATOM 198 CB GLN P 13 -15.152 -1.357 1.299 1.00 0.00 C ATOM 199 CG GLN P 13 -15.547 -2.073 2.649 1.00 0.00 C ATOM 200 CD GLN P 13 -14.414 -2.783 3.323 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.686 -3.571 2.718 1.00 0.00 O ATOM 202 NE2 GLN P 13 -14.077 -2.396 4.519 1.00 0.00 N ATOM 0 H GLN P 13 -17.257 -2.516 0.608 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.754 0.096 1.658 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.862 -2.083 0.540 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -14.303 -0.689 1.443 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.955 -1.330 3.335 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -16.342 -2.791 2.447 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -14.671 -1.744 5.030 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -13.218 -2.745 4.945 1.00 0.00 H new ATOM 211 N ILE P 14 -15.972 -0.057 -1.555 1.00 0.00 N ATOM 212 CA ILE P 14 -15.852 0.908 -2.708 1.00 0.00 C ATOM 213 C ILE P 14 -17.117 1.769 -2.829 1.00 0.00 C ATOM 214 O ILE P 14 -16.953 2.930 -3.210 1.00 0.00 O ATOM 215 CB ILE P 14 -15.588 0.105 -3.986 1.00 0.00 C ATOM 216 CG1 ILE P 14 -14.251 -0.733 -3.811 1.00 0.00 C ATOM 217 CG2 ILE P 14 -15.524 1.145 -5.136 1.00 0.00 C ATOM 218 CD1 ILE P 14 -14.260 -1.957 -4.794 1.00 0.00 C ATOM 0 H ILE P 14 -15.948 -1.046 -1.805 1.00 0.00 H new ATOM 0 HA ILE P 14 -15.021 1.593 -2.539 1.00 0.00 H new ATOM 0 HB ILE P 14 -16.367 -0.625 -4.209 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -13.386 -0.101 -4.010 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -14.161 -1.081 -2.782 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -15.337 0.633 -6.080 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -16.471 1.681 -5.195 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -14.718 1.853 -4.942 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -13.341 -2.529 -4.671 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -15.117 -2.594 -4.574 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -14.329 -1.598 -5.821 1.00 0.00 H new ATOM 230 N ALA P 15 -18.307 1.365 -2.456 1.00 0.00 N ATOM 231 CA ALA P 15 -19.506 2.228 -2.541 1.00 0.00 C ATOM 232 C ALA P 15 -19.328 3.442 -1.513 1.00 0.00 C ATOM 233 O ALA P 15 -19.587 4.574 -1.904 1.00 0.00 O ATOM 234 CB ALA P 15 -20.761 1.375 -2.262 1.00 0.00 C ATOM 0 H ALA P 15 -18.493 0.434 -2.083 1.00 0.00 H new ATOM 0 HA ALA P 15 -19.628 2.655 -3.536 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -21.649 2.004 -2.323 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.830 0.577 -3.001 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.691 0.941 -1.265 1.00 0.00 H new ATOM 240 N GLU P 16 -19.074 3.246 -0.217 1.00 0.00 N ATOM 241 CA GLU P 16 -18.786 4.220 0.787 1.00 0.00 C ATOM 242 C GLU P 16 -17.648 5.159 0.402 1.00 0.00 C ATOM 243 O GLU P 16 -17.871 6.361 0.301 1.00 0.00 O ATOM 244 CB GLU P 16 -18.336 3.586 2.120 1.00 0.00 C ATOM 245 CG GLU P 16 -19.106 2.998 3.182 1.00 0.00 C ATOM 246 CD GLU P 16 -20.541 3.459 3.390 1.00 0.00 C ATOM 247 OE1 GLU P 16 -20.874 4.659 3.376 1.00 0.00 O ATOM 248 OE2 GLU P 16 -21.447 2.570 3.482 1.00 0.00 O ATOM 0 H GLU P 16 -19.069 2.303 0.172 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.729 4.758 0.890 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -17.638 2.803 1.826 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.752 4.366 2.608 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -19.126 1.921 3.017 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -18.567 3.168 4.114 1.00 0.00 H new ATOM 255 N LEU P 17 -16.466 4.511 0.041 1.00 0.00 N ATOM 256 CA LEU P 17 -15.337 5.251 -0.432 1.00 0.00 C ATOM 257 C LEU P 17 -15.658 6.139 -1.600 1.00 0.00 C ATOM 258 O LEU P 17 -15.236 7.286 -1.503 1.00 0.00 O ATOM 259 CB LEU P 17 -14.237 4.189 -0.785 1.00 0.00 C ATOM 260 CG LEU P 17 -13.554 3.546 0.385 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.632 2.364 0.193 1.00 0.00 C ATOM 262 CD2 LEU P 17 -12.599 4.574 1.081 1.00 0.00 C ATOM 0 H LEU P 17 -16.327 3.502 0.086 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.991 5.941 0.337 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -14.695 3.406 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -13.480 4.669 -1.405 1.00 0.00 H new ATOM 0 HG LEU P 17 -14.437 3.196 0.920 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -12.240 2.047 1.160 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -13.184 1.542 -0.262 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.805 2.649 -0.458 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -12.108 4.098 1.929 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.846 4.912 0.368 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -13.177 5.429 1.430 1.00 0.00 H new ATOM 274 N GLU P 18 -16.559 5.730 -2.516 1.00 0.00 N ATOM 275 CA GLU P 18 -16.865 6.551 -3.656 1.00 0.00 C ATOM 276 C GLU P 18 -17.666 7.831 -3.269 1.00 0.00 C ATOM 277 O GLU P 18 -17.290 8.953 -3.528 1.00 0.00 O ATOM 278 CB GLU P 18 -17.589 5.711 -4.796 1.00 0.00 C ATOM 279 CG GLU P 18 -16.713 4.854 -5.770 1.00 0.00 C ATOM 280 CD GLU P 18 -15.794 5.692 -6.697 1.00 0.00 C ATOM 281 OE1 GLU P 18 -15.739 5.424 -7.940 1.00 0.00 O ATOM 282 OE2 GLU P 18 -15.085 6.561 -6.231 1.00 0.00 O ATOM 0 H GLU P 18 -17.069 4.848 -2.472 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.916 6.900 -4.063 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -18.298 5.040 -4.312 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -18.171 6.407 -5.400 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -16.096 4.173 -5.183 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -17.369 4.239 -6.386 1.00 0.00 H new ATOM 289 N GLN P 19 -18.653 7.588 -2.454 1.00 0.00 N ATOM 290 CA GLN P 19 -19.638 8.573 -1.962 1.00 0.00 C ATOM 291 C GLN P 19 -18.884 9.695 -1.183 1.00 0.00 C ATOM 292 O GLN P 19 -19.105 10.868 -1.388 1.00 0.00 O ATOM 293 CB GLN P 19 -20.606 7.834 -1.026 1.00 0.00 C ATOM 294 CG GLN P 19 -22.016 8.307 -1.187 1.00 0.00 C ATOM 295 CD GLN P 19 -22.208 9.841 -1.252 1.00 0.00 C ATOM 296 OE1 GLN P 19 -21.763 10.611 -0.418 1.00 0.00 O ATOM 297 NE2 GLN P 19 -22.892 10.484 -2.181 1.00 0.00 N ATOM 0 H GLN P 19 -18.821 6.654 -2.081 1.00 0.00 H new ATOM 0 HA GLN P 19 -20.189 9.028 -2.785 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -20.558 6.764 -1.227 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -20.291 7.979 0.008 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -22.424 7.870 -2.098 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -22.606 7.921 -0.356 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -23.324 9.966 -2.946 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -22.988 11.498 -2.133 1.00 0.00 H new ATOM 306 N HIS P 20 -18.022 9.257 -0.255 1.00 0.00 N ATOM 307 CA HIS P 20 -17.362 10.318 0.548 1.00 0.00 C ATOM 308 C HIS P 20 -16.245 11.041 -0.286 1.00 0.00 C ATOM 309 O HIS P 20 -16.073 12.304 -0.215 1.00 0.00 O ATOM 310 CB HIS P 20 -16.859 9.735 1.834 1.00 0.00 C ATOM 311 CG HIS P 20 -18.042 9.364 2.782 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.574 8.078 2.988 1.00 0.00 N flip ATOM 313 CD2 HIS P 20 -18.879 10.290 3.488 1.00 0.00 C flip ATOM 314 CE1 HIS P 20 -19.797 8.270 3.756 1.00 0.00 C flip ATOM 315 NE2 HIS P 20 -19.803 9.591 4.091 1.00 0.00 N flip ATOM 0 H HIS P 20 -17.777 8.289 -0.047 1.00 0.00 H new ATOM 0 HA HIS P 20 -18.086 11.091 0.805 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -16.263 8.846 1.626 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -16.202 10.450 2.329 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -18.766 11.364 3.516 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.539 7.526 4.006 1.00 0.00 H new ATOM 0 HE2 HIS P 20 -20.467 9.996 4.751 1.00 0.00 H new ATOM 323 N PHE P 21 -15.576 10.288 -1.153 1.00 0.00 N ATOM 324 CA PHE P 21 -14.795 10.851 -2.199 1.00 0.00 C ATOM 325 C PHE P 21 -15.555 11.900 -3.005 1.00 0.00 C ATOM 326 O PHE P 21 -14.933 12.908 -3.348 1.00 0.00 O ATOM 327 CB PHE P 21 -14.175 9.800 -3.125 1.00 0.00 C ATOM 328 CG PHE P 21 -13.764 10.226 -4.550 1.00 0.00 C ATOM 329 CD1 PHE P 21 -14.780 10.177 -5.530 1.00 0.00 C ATOM 330 CD2 PHE P 21 -12.544 10.809 -4.824 1.00 0.00 C ATOM 331 CE1 PHE P 21 -14.509 10.657 -6.811 1.00 0.00 C ATOM 332 CE2 PHE P 21 -12.180 11.235 -6.117 1.00 0.00 C ATOM 333 CZ PHE P 21 -13.186 11.203 -7.077 1.00 0.00 C ATOM 0 H PHE P 21 -15.573 9.268 -1.132 1.00 0.00 H new ATOM 0 HA PHE P 21 -13.973 11.356 -1.691 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -13.289 9.402 -2.629 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -14.885 8.978 -3.216 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -15.753 9.774 -5.291 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -11.840 10.944 -4.016 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -15.261 10.625 -7.585 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -11.179 11.567 -6.349 1.00 0.00 H new ATOM 0 HZ PHE P 21 -12.977 11.599 -8.060 1.00 0.00 H new ATOM 343 N LEU P 22 -16.808 11.739 -3.265 1.00 0.00 N ATOM 344 CA LEU P 22 -17.678 12.817 -3.896 1.00 0.00 C ATOM 345 C LEU P 22 -17.756 14.104 -3.057 1.00 0.00 C ATOM 346 O LEU P 22 -17.789 15.198 -3.660 1.00 0.00 O ATOM 347 CB LEU P 22 -19.107 12.347 -4.262 1.00 0.00 C ATOM 348 CG LEU P 22 -19.161 11.105 -5.200 1.00 0.00 C ATOM 349 CD1 LEU P 22 -20.625 10.785 -5.646 1.00 0.00 C ATOM 350 CD2 LEU P 22 -18.347 11.256 -6.510 1.00 0.00 C ATOM 0 H LEU P 22 -17.311 10.874 -3.066 1.00 0.00 H new ATOM 0 HA LEU P 22 -17.160 13.043 -4.828 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -19.646 12.115 -3.343 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -19.635 13.171 -4.742 1.00 0.00 H new ATOM 0 HG LEU P 22 -18.728 10.311 -4.592 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -20.624 9.913 -6.299 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -21.236 10.579 -4.767 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -21.037 11.640 -6.183 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -18.440 10.346 -7.103 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -18.730 12.102 -7.081 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -17.298 11.426 -6.269 1.00 0.00 H new ATOM 362 N GLN P 23 -17.555 14.035 -1.746 1.00 0.00 N ATOM 363 CA GLN P 23 -17.397 15.147 -0.852 1.00 0.00 C ATOM 364 C GLN P 23 -15.982 15.791 -0.807 1.00 0.00 C ATOM 365 O GLN P 23 -15.789 16.939 -0.382 1.00 0.00 O ATOM 366 CB GLN P 23 -17.839 14.709 0.581 1.00 0.00 C ATOM 367 CG GLN P 23 -19.137 13.886 0.775 1.00 0.00 C ATOM 368 CD GLN P 23 -20.258 14.248 -0.128 1.00 0.00 C ATOM 369 OE1 GLN P 23 -20.664 15.425 -0.148 1.00 0.00 O ATOM 370 NE2 GLN P 23 -20.814 13.366 -0.920 1.00 0.00 N ATOM 0 H GLN P 23 -17.496 13.139 -1.261 1.00 0.00 H new ATOM 0 HA GLN P 23 -18.034 15.937 -1.251 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -17.021 14.130 1.009 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.937 15.614 1.181 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -18.903 12.831 0.632 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.471 14.002 1.806 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -20.490 12.399 -0.913 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -21.571 13.646 -1.544 1.00 0.00 H new ATOM 379 N GLY P 24 -14.982 14.932 -1.043 1.00 0.00 N ATOM 380 CA GLY P 24 -13.557 15.288 -0.946 1.00 0.00 C ATOM 381 C GLY P 24 -12.682 14.332 -1.926 1.00 0.00 C ATOM 382 O GLY P 24 -12.313 13.276 -1.525 1.00 0.00 O ATOM 0 H GLY P 24 -15.139 13.960 -1.309 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -13.415 16.333 -1.221 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -13.215 15.179 0.083 1.00 0.00 H new ATOM 386 N ARG P 25 -12.240 14.893 -3.074 1.00 0.00 N ATOM 387 CA ARG P 25 -11.571 14.123 -4.147 1.00 0.00 C ATOM 388 C ARG P 25 -10.220 13.520 -3.771 1.00 0.00 C ATOM 389 O ARG P 25 -9.723 12.533 -4.399 1.00 0.00 O ATOM 390 CB ARG P 25 -11.226 14.946 -5.370 1.00 0.00 C ATOM 391 CG ARG P 25 -12.404 15.471 -6.231 1.00 0.00 C ATOM 392 CD ARG P 25 -13.259 14.291 -6.710 1.00 0.00 C ATOM 393 NE ARG P 25 -14.568 14.747 -7.378 1.00 0.00 N ATOM 394 CZ ARG P 25 -15.716 15.050 -6.742 1.00 0.00 C ATOM 395 NH1 ARG P 25 -15.754 15.035 -5.406 1.00 0.00 N ATOM 396 NH2 ARG P 25 -16.736 15.465 -7.362 1.00 0.00 N ATOM 0 H ARG P 25 -12.336 15.887 -3.282 1.00 0.00 H new ATOM 0 HA ARG P 25 -12.326 13.359 -4.333 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -10.638 15.804 -5.044 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -10.582 14.344 -6.011 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -13.014 16.162 -5.648 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -12.022 16.027 -7.087 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -12.684 13.692 -7.416 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -13.492 13.647 -5.862 1.00 0.00 H new ATOM 0 HE ARG P 25 -14.566 14.827 -8.395 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -14.917 14.795 -4.875 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -16.620 15.263 -4.918 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -16.705 15.579 -8.375 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -17.590 15.685 -6.849 1.00 0.00 H new ATOM 410 N TYR P 26 -9.501 14.052 -2.812 1.00 0.00 N ATOM 411 CA TYR P 26 -8.286 13.487 -2.227 1.00 0.00 C ATOM 412 C TYR P 26 -8.253 13.485 -0.727 1.00 0.00 C ATOM 413 O TYR P 26 -8.870 14.340 -0.143 1.00 0.00 O ATOM 414 CB TYR P 26 -7.178 14.388 -2.715 1.00 0.00 C ATOM 415 CG TYR P 26 -7.152 14.763 -4.169 1.00 0.00 C ATOM 416 CD1 TYR P 26 -6.389 14.079 -5.110 1.00 0.00 C ATOM 417 CD2 TYR P 26 -7.785 15.961 -4.543 1.00 0.00 C ATOM 418 CE1 TYR P 26 -6.282 14.637 -6.368 1.00 0.00 C ATOM 419 CE2 TYR P 26 -7.682 16.468 -5.829 1.00 0.00 C ATOM 420 CZ TYR P 26 -6.895 15.799 -6.770 1.00 0.00 C ATOM 421 OH TYR P 26 -6.715 16.201 -8.011 1.00 0.00 O ATOM 0 H TYR P 26 -9.755 14.944 -2.387 1.00 0.00 H new ATOM 0 HA TYR P 26 -8.206 12.441 -2.521 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -7.220 15.310 -2.135 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -6.229 13.906 -2.479 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -5.900 13.148 -4.866 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -8.366 16.500 -3.810 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -5.669 14.120 -7.092 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -8.206 17.372 -6.101 1.00 0.00 H new ATOM 0 HH TYR P 26 -7.207 17.036 -8.159 1.00 0.00 H new ATOM 431 N LEU P 27 -7.461 12.522 -0.177 1.00 0.00 N ATOM 432 CA LEU P 27 -7.522 12.320 1.262 1.00 0.00 C ATOM 433 C LEU P 27 -6.770 13.524 1.975 1.00 0.00 C ATOM 434 O LEU P 27 -5.628 13.891 1.597 1.00 0.00 O ATOM 435 CB LEU P 27 -6.961 10.999 1.637 1.00 0.00 C ATOM 436 CG LEU P 27 -7.883 9.772 1.325 1.00 0.00 C ATOM 437 CD1 LEU P 27 -7.326 8.510 1.765 1.00 0.00 C ATOM 438 CD2 LEU P 27 -9.341 10.018 1.896 1.00 0.00 C ATOM 0 H LEU P 27 -6.817 11.918 -0.687 1.00 0.00 H new ATOM 0 HA LEU P 27 -8.559 12.313 1.596 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -6.013 10.863 1.116 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -6.740 11.005 2.704 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.950 9.688 0.240 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -8.015 7.702 1.518 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -6.373 8.339 1.265 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -7.170 8.537 2.843 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -9.970 9.157 1.671 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -9.290 10.158 2.976 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.767 10.909 1.434 1.00 0.00 H new ATOM 450 N THR P 28 -7.389 13.825 3.092 1.00 0.00 N ATOM 451 CA THR P 28 -6.813 14.581 4.174 1.00 0.00 C ATOM 452 C THR P 28 -6.880 13.604 5.400 1.00 0.00 C ATOM 453 O THR P 28 -7.707 12.657 5.425 1.00 0.00 O ATOM 454 CB THR P 28 -7.682 15.808 4.594 1.00 0.00 C ATOM 455 OG1 THR P 28 -8.941 15.436 5.218 1.00 0.00 O ATOM 456 CG2 THR P 28 -7.809 16.663 3.405 1.00 0.00 C ATOM 0 H THR P 28 -8.349 13.536 3.277 1.00 0.00 H new ATOM 0 HA THR P 28 -5.826 14.938 3.879 1.00 0.00 H new ATOM 0 HB THR P 28 -7.196 16.373 5.390 1.00 0.00 H new ATOM 0 HG1 THR P 28 -9.438 16.245 5.459 1.00 0.00 H new ATOM 0 HG21 THR P 28 -8.411 17.538 3.649 1.00 0.00 H new ATOM 0 HG22 THR P 28 -6.819 16.983 3.079 1.00 0.00 H new ATOM 0 HG23 THR P 28 -8.291 16.103 2.604 1.00 0.00 H new ATOM 464 N ALA P 29 -6.155 13.902 6.509 1.00 0.00 N ATOM 465 CA ALA P 29 -6.138 13.149 7.731 1.00 0.00 C ATOM 466 C ALA P 29 -7.571 13.023 8.318 1.00 0.00 C ATOM 467 O ALA P 29 -7.897 11.909 8.756 1.00 0.00 O ATOM 468 CB ALA P 29 -5.173 13.817 8.700 1.00 0.00 C ATOM 0 H ALA P 29 -5.546 14.719 6.548 1.00 0.00 H new ATOM 0 HA ALA P 29 -5.792 12.133 7.543 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.149 13.256 9.634 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.175 13.837 8.263 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.503 14.837 8.898 1.00 0.00 H new ATOM 474 N PRO P 30 -8.413 14.043 8.379 1.00 0.00 N ATOM 475 CA PRO P 30 -9.855 13.770 8.748 1.00 0.00 C ATOM 476 C PRO P 30 -10.592 12.930 7.678 1.00 0.00 C ATOM 477 O PRO P 30 -11.420 12.134 8.072 1.00 0.00 O ATOM 478 CB PRO P 30 -10.454 15.184 8.743 1.00 0.00 C ATOM 479 CG PRO P 30 -9.335 16.281 8.595 1.00 0.00 C ATOM 480 CD PRO P 30 -8.082 15.503 8.402 1.00 0.00 C ATOM 0 HA PRO P 30 -9.941 13.215 9.682 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -11.167 15.276 7.923 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -11.008 15.349 9.667 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.531 16.937 7.747 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -9.278 16.914 9.481 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.598 15.794 7.470 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.378 15.717 9.207 1.00 0.00 H new ATOM 488 N ARG P 31 -10.404 13.186 6.386 1.00 0.00 N ATOM 489 CA ARG P 31 -11.137 12.326 5.311 1.00 0.00 C ATOM 490 C ARG P 31 -10.896 10.800 5.459 1.00 0.00 C ATOM 491 O ARG P 31 -11.755 9.967 5.661 1.00 0.00 O ATOM 492 CB ARG P 31 -10.784 12.760 3.876 1.00 0.00 C ATOM 493 CG ARG P 31 -11.245 14.076 3.304 1.00 0.00 C ATOM 494 CD ARG P 31 -12.642 14.355 3.722 1.00 0.00 C ATOM 495 NE ARG P 31 -13.136 15.613 3.130 1.00 0.00 N ATOM 496 CZ ARG P 31 -14.415 15.890 2.937 1.00 0.00 C ATOM 497 NH1 ARG P 31 -15.299 15.042 3.256 1.00 0.00 N ATOM 498 NH2 ARG P 31 -14.794 17.027 2.428 1.00 0.00 N ATOM 0 H ARG P 31 -9.801 13.922 6.018 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.195 12.512 5.493 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.697 12.749 3.803 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -11.156 11.981 3.211 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.589 14.878 3.643 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -11.181 14.050 2.216 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -13.287 13.530 3.419 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -12.693 14.417 4.809 1.00 0.00 H new ATOM 0 HE ARG P 31 -12.448 16.313 2.852 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -15.025 14.147 3.661 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -16.286 15.254 3.108 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -14.099 17.727 2.169 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -15.786 17.218 2.289 1.00 0.00 H new ATOM 512 N LEU P 32 -9.618 10.466 5.456 1.00 0.00 N ATOM 513 CA LEU P 32 -8.976 9.245 5.700 1.00 0.00 C ATOM 514 C LEU P 32 -9.394 8.664 7.139 1.00 0.00 C ATOM 515 O LEU P 32 -9.843 7.474 7.119 1.00 0.00 O ATOM 516 CB LEU P 32 -7.512 9.582 5.492 1.00 0.00 C ATOM 517 CG LEU P 32 -6.395 8.551 5.715 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.143 9.493 5.904 1.00 0.00 C ATOM 519 CD2 LEU P 32 -6.401 7.831 6.981 1.00 0.00 C ATOM 0 H LEU P 32 -8.923 11.183 5.245 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.254 8.421 5.043 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.414 9.933 4.465 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.290 10.429 6.141 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.454 7.816 4.913 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.254 8.886 6.075 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -5.003 10.097 5.007 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.306 10.148 6.760 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -5.561 7.136 7.008 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -6.312 8.541 7.804 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -7.334 7.276 7.080 1.00 0.00 H new ATOM 531 N ALA P 33 -9.367 9.428 8.259 1.00 0.00 N ATOM 532 CA ALA P 33 -9.697 8.952 9.597 1.00 0.00 C ATOM 533 C ALA P 33 -11.160 8.544 9.779 1.00 0.00 C ATOM 534 O ALA P 33 -11.452 7.568 10.461 1.00 0.00 O ATOM 535 CB ALA P 33 -9.243 9.955 10.632 1.00 0.00 C ATOM 0 H ALA P 33 -9.107 10.414 8.241 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.146 8.023 9.743 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -9.494 9.590 11.628 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -8.164 10.092 10.557 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -9.742 10.908 10.459 1.00 0.00 H new ATOM 541 N ASP P 34 -12.038 9.414 9.235 1.00 0.00 N ATOM 542 CA ASP P 34 -13.479 9.239 9.241 1.00 0.00 C ATOM 543 C ASP P 34 -13.993 8.217 8.239 1.00 0.00 C ATOM 544 O ASP P 34 -14.892 7.428 8.525 1.00 0.00 O ATOM 545 CB ASP P 34 -14.041 10.587 8.830 1.00 0.00 C ATOM 546 CG ASP P 34 -15.534 10.608 8.737 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.173 10.478 9.812 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.019 10.868 7.579 1.00 0.00 O ATOM 0 H ASP P 34 -11.742 10.273 8.772 1.00 0.00 H new ATOM 0 HA ASP P 34 -13.779 8.883 10.227 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -13.719 11.340 9.549 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -13.621 10.868 7.864 1.00 0.00 H new ATOM 553 N LEU P 35 -13.353 8.104 7.047 1.00 0.00 N ATOM 554 CA LEU P 35 -13.758 7.008 6.114 1.00 0.00 C ATOM 555 C LEU P 35 -13.309 5.613 6.695 1.00 0.00 C ATOM 556 O LEU P 35 -14.086 4.729 6.909 1.00 0.00 O ATOM 557 CB LEU P 35 -13.179 7.221 4.700 1.00 0.00 C ATOM 558 CG LEU P 35 -14.163 7.104 3.460 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.688 7.250 3.678 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.658 8.126 2.433 1.00 0.00 C ATOM 0 H LEU P 35 -12.602 8.712 6.719 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.844 7.024 6.025 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.725 8.212 4.672 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.376 6.498 4.557 1.00 0.00 H new ATOM 0 HG LEU P 35 -14.117 6.062 3.144 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -16.204 7.142 2.724 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -16.033 6.478 4.366 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.903 8.233 4.098 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.294 8.098 1.549 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.687 9.125 2.869 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.634 7.883 2.151 1.00 0.00 H new ATOM 572 N SER P 36 -12.037 5.540 7.205 1.00 0.00 N ATOM 573 CA SER P 36 -11.485 4.443 8.028 1.00 0.00 C ATOM 574 C SER P 36 -12.495 4.033 9.099 1.00 0.00 C ATOM 575 O SER P 36 -12.907 2.853 9.125 1.00 0.00 O ATOM 576 CB SER P 36 -10.070 4.769 8.466 1.00 0.00 C ATOM 577 OG SER P 36 -9.580 3.906 9.455 1.00 0.00 O ATOM 0 H SER P 36 -11.353 6.279 7.040 1.00 0.00 H new ATOM 0 HA SER P 36 -11.350 3.527 7.452 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.411 4.727 7.599 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.040 5.792 8.840 1.00 0.00 H new ATOM 0 HG SER P 36 -9.694 2.977 9.164 1.00 0.00 H new ATOM 583 N ALA P 37 -12.960 4.962 9.915 1.00 0.00 N ATOM 584 CA ALA P 37 -14.061 4.721 10.943 1.00 0.00 C ATOM 585 C ALA P 37 -15.413 4.278 10.344 1.00 0.00 C ATOM 586 O ALA P 37 -16.040 3.448 10.982 1.00 0.00 O ATOM 587 CB ALA P 37 -14.381 5.982 11.798 1.00 0.00 C ATOM 0 H ALA P 37 -12.611 5.920 9.916 1.00 0.00 H new ATOM 0 HA ALA P 37 -13.637 3.919 11.547 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.172 5.747 12.511 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -13.486 6.292 12.338 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -14.709 6.791 11.145 1.00 0.00 H new ATOM 593 N LYS P 38 -15.927 4.825 9.200 1.00 0.00 N ATOM 594 CA LYS P 38 -17.211 4.408 8.473 1.00 0.00 C ATOM 595 C LYS P 38 -16.946 2.990 7.849 1.00 0.00 C ATOM 596 O LYS P 38 -17.627 2.048 8.227 1.00 0.00 O ATOM 597 CB LYS P 38 -17.545 5.459 7.405 1.00 0.00 C ATOM 598 CG LYS P 38 -18.432 6.604 8.011 1.00 0.00 C ATOM 599 CD LYS P 38 -18.852 7.668 6.968 1.00 0.00 C ATOM 600 CE LYS P 38 -18.194 9.035 7.274 1.00 0.00 C ATOM 601 NZ LYS P 38 -18.787 9.664 8.516 1.00 0.00 N ATOM 0 H LYS P 38 -15.457 5.597 8.727 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.067 4.349 9.145 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -16.624 5.880 7.002 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -18.070 4.987 6.575 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.327 6.166 8.454 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -17.883 7.092 8.817 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -18.564 7.337 5.970 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -19.937 7.774 6.968 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -17.120 8.903 7.408 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -18.329 9.705 6.425 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -19.312 10.522 8.253 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -19.433 8.989 8.973 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -18.024 9.914 9.177 1.00 0.00 H new ATOM 615 N LEU P 39 -16.070 2.862 6.853 1.00 0.00 N ATOM 616 CA LEU P 39 -15.670 1.702 6.022 1.00 0.00 C ATOM 617 C LEU P 39 -15.252 0.531 6.941 1.00 0.00 C ATOM 618 O LEU P 39 -15.365 -0.551 6.414 1.00 0.00 O ATOM 619 CB LEU P 39 -14.474 2.029 5.061 1.00 0.00 C ATOM 620 CG LEU P 39 -14.893 2.819 3.803 1.00 0.00 C ATOM 621 CD1 LEU P 39 -15.688 1.898 3.001 1.00 0.00 C ATOM 622 CD2 LEU P 39 -15.613 4.209 4.071 1.00 0.00 C ATOM 0 H LEU P 39 -15.543 3.685 6.561 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.532 1.438 5.409 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.725 2.602 5.608 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -14.000 1.097 4.754 1.00 0.00 H new ATOM 0 HG LEU P 39 -14.000 3.149 3.271 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -16.017 2.399 2.091 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -15.084 1.029 2.739 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -16.558 1.576 3.573 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -15.863 4.678 3.120 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -16.525 4.042 4.644 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -14.946 4.862 4.633 1.00 0.00 H new ATOM 634 N ALA P 40 -14.781 0.756 8.207 1.00 0.00 N ATOM 635 CA ALA P 40 -14.350 -0.322 9.086 1.00 0.00 C ATOM 636 C ALA P 40 -13.102 -1.131 8.609 1.00 0.00 C ATOM 637 O ALA P 40 -12.920 -2.306 8.837 1.00 0.00 O ATOM 638 CB ALA P 40 -15.544 -1.280 9.495 1.00 0.00 C ATOM 0 H ALA P 40 -14.699 1.685 8.620 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.007 0.202 9.978 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.171 -2.067 10.150 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.309 -0.705 10.017 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.975 -1.728 8.599 1.00 0.00 H new ATOM 644 N LEU P 41 -12.175 -0.413 8.071 1.00 0.00 N ATOM 645 CA LEU P 41 -10.774 -0.832 7.748 1.00 0.00 C ATOM 646 C LEU P 41 -9.739 0.311 8.038 1.00 0.00 C ATOM 647 O LEU P 41 -10.030 1.345 8.465 1.00 0.00 O ATOM 648 CB LEU P 41 -10.633 -1.433 6.300 1.00 0.00 C ATOM 649 CG LEU P 41 -11.425 -0.703 5.169 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.959 0.720 4.949 1.00 0.00 C ATOM 651 CD2 LEU P 41 -11.101 -1.327 3.745 1.00 0.00 C ATOM 0 H LEU P 41 -12.347 0.558 7.811 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.531 -1.650 8.426 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -9.577 -1.435 6.032 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -10.957 -2.473 6.328 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.463 -0.784 5.493 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.546 1.176 4.152 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.089 1.292 5.868 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.906 0.719 4.669 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.667 -0.798 2.979 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -10.035 -1.231 3.540 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.378 -2.381 3.738 1.00 0.00 H new ATOM 663 N GLY P 42 -8.423 0.009 7.864 1.00 0.00 N ATOM 664 CA GLY P 42 -7.316 0.843 8.313 1.00 0.00 C ATOM 665 C GLY P 42 -7.205 2.261 7.714 1.00 0.00 C ATOM 666 O GLY P 42 -7.580 2.475 6.506 1.00 0.00 O ATOM 0 H GLY P 42 -8.115 -0.843 7.396 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.385 0.940 9.396 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.387 0.314 8.099 1.00 0.00 H new ATOM 670 N THR P 43 -6.658 3.252 8.404 1.00 0.00 N ATOM 671 CA THR P 43 -6.262 4.559 7.883 1.00 0.00 C ATOM 672 C THR P 43 -5.452 4.405 6.574 1.00 0.00 C ATOM 673 O THR P 43 -5.661 5.103 5.569 1.00 0.00 O ATOM 674 CB THR P 43 -5.283 5.310 8.934 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.428 4.481 9.661 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.172 6.098 9.957 1.00 0.00 C ATOM 0 H THR P 43 -6.466 3.163 9.402 1.00 0.00 H new ATOM 0 HA THR P 43 -7.177 5.126 7.713 1.00 0.00 H new ATOM 0 HB THR P 43 -4.640 5.949 8.329 1.00 0.00 H new ATOM 0 HG1 THR P 43 -3.879 5.025 10.264 1.00 0.00 H new ATOM 0 HG21 THR P 43 -5.532 6.612 10.675 1.00 0.00 H new ATOM 0 HG22 THR P 43 -6.779 6.829 9.424 1.00 0.00 H new ATOM 0 HG23 THR P 43 -6.823 5.402 10.485 1.00 0.00 H new ATOM 684 N ALA P 44 -4.529 3.466 6.496 1.00 0.00 N ATOM 685 CA ALA P 44 -3.571 3.206 5.409 1.00 0.00 C ATOM 686 C ALA P 44 -4.311 2.744 4.236 1.00 0.00 C ATOM 687 O ALA P 44 -4.182 3.308 3.162 1.00 0.00 O ATOM 688 CB ALA P 44 -2.671 2.072 5.853 1.00 0.00 C ATOM 0 H ALA P 44 -4.410 2.797 7.257 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.001 4.106 5.177 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.947 1.853 5.068 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -2.144 2.360 6.763 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.273 1.185 6.049 1.00 0.00 H new ATOM 694 N GLN P 45 -5.285 1.833 4.393 1.00 0.00 N ATOM 695 CA GLN P 45 -6.076 1.341 3.259 1.00 0.00 C ATOM 696 C GLN P 45 -6.957 2.418 2.645 1.00 0.00 C ATOM 697 O GLN P 45 -7.318 2.238 1.501 1.00 0.00 O ATOM 698 CB GLN P 45 -7.038 0.310 3.840 1.00 0.00 C ATOM 699 CG GLN P 45 -6.489 -1.046 4.343 1.00 0.00 C ATOM 700 CD GLN P 45 -5.900 -1.077 5.774 1.00 0.00 C ATOM 701 OE1 GLN P 45 -5.159 -0.250 6.264 1.00 0.00 O ATOM 702 NE2 GLN P 45 -6.348 -2.030 6.489 1.00 0.00 N ATOM 0 H GLN P 45 -5.541 1.425 5.292 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.393 0.967 2.496 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.557 0.782 4.674 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -7.787 0.096 3.078 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.295 -1.778 4.292 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -5.715 -1.376 3.650 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -6.971 -2.726 6.079 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -6.084 -2.098 7.472 1.00 0.00 H new ATOM 711 N VAL P 46 -7.380 3.470 3.341 1.00 0.00 N ATOM 712 CA VAL P 46 -8.159 4.491 2.714 1.00 0.00 C ATOM 713 C VAL P 46 -7.343 5.221 1.636 1.00 0.00 C ATOM 714 O VAL P 46 -7.802 5.255 0.505 1.00 0.00 O ATOM 715 CB VAL P 46 -8.847 5.489 3.729 1.00 0.00 C ATOM 716 CG1 VAL P 46 -10.042 6.275 3.066 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.421 4.712 4.913 1.00 0.00 C ATOM 0 H VAL P 46 -7.189 3.622 4.331 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.989 3.983 2.223 1.00 0.00 H new ATOM 0 HB VAL P 46 -8.079 6.194 4.046 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.485 6.949 3.799 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.672 6.853 2.219 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.796 5.567 2.721 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -9.894 5.405 5.609 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.161 3.997 4.554 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.618 4.179 5.422 1.00 0.00 H new ATOM 727 N LYS P 47 -6.103 5.588 1.912 1.00 0.00 N ATOM 728 CA LYS P 47 -5.068 6.021 1.004 1.00 0.00 C ATOM 729 C LYS P 47 -4.672 5.027 -0.075 1.00 0.00 C ATOM 730 O LYS P 47 -4.601 5.432 -1.274 1.00 0.00 O ATOM 731 CB LYS P 47 -3.757 6.382 1.810 1.00 0.00 C ATOM 732 CG LYS P 47 -3.903 7.678 2.600 1.00 0.00 C ATOM 733 CD LYS P 47 -2.751 8.090 3.580 1.00 0.00 C ATOM 734 CE LYS P 47 -2.477 7.106 4.727 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.560 7.633 5.767 1.00 0.00 N ATOM 0 H LYS P 47 -5.769 5.588 2.876 1.00 0.00 H new ATOM 0 HA LYS P 47 -5.509 6.879 0.497 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.517 5.567 2.493 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.921 6.473 1.117 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -4.036 8.489 1.884 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.824 7.611 3.180 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -1.834 8.214 3.004 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -2.992 9.063 4.009 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -3.424 6.836 5.195 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.054 6.191 4.314 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -1.423 6.914 6.506 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.642 7.865 5.336 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -1.970 8.490 6.190 1.00 0.00 H new ATOM 749 N ILE P 48 -4.437 3.736 0.304 1.00 0.00 N ATOM 750 CA ILE P 48 -4.107 2.784 -0.762 1.00 0.00 C ATOM 751 C ILE P 48 -5.274 2.739 -1.729 1.00 0.00 C ATOM 752 O ILE P 48 -5.084 2.597 -2.924 1.00 0.00 O ATOM 753 CB ILE P 48 -3.563 1.455 -0.311 1.00 0.00 C ATOM 754 CG1 ILE P 48 -2.267 1.681 0.450 1.00 0.00 C ATOM 755 CG2 ILE P 48 -3.219 0.528 -1.564 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.734 0.481 1.195 1.00 0.00 C ATOM 0 H ILE P 48 -4.468 3.368 1.255 1.00 0.00 H new ATOM 0 HA ILE P 48 -3.231 3.148 -1.299 1.00 0.00 H new ATOM 0 HB ILE P 48 -4.317 0.974 0.312 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -1.506 2.017 -0.254 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -2.421 2.491 1.163 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.827 -0.427 -1.213 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -4.123 0.357 -2.149 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -2.472 1.020 -2.186 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.808 0.750 1.703 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -2.469 0.153 1.930 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.540 -0.328 0.491 1.00 0.00 H new ATOM 768 N TRP P 49 -6.550 2.864 -1.266 1.00 0.00 N ATOM 769 CA TRP P 49 -7.721 2.683 -2.186 1.00 0.00 C ATOM 770 C TRP P 49 -7.692 3.811 -3.208 1.00 0.00 C ATOM 771 O TRP P 49 -7.894 3.538 -4.423 1.00 0.00 O ATOM 772 CB TRP P 49 -9.075 2.692 -1.531 1.00 0.00 C ATOM 773 CG TRP P 49 -10.154 2.758 -2.547 1.00 0.00 C ATOM 774 CD1 TRP P 49 -10.419 1.836 -3.512 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.987 3.925 -2.915 1.00 0.00 C ATOM 776 NE1 TRP P 49 -11.535 2.282 -4.286 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.837 3.576 -3.990 1.00 0.00 C ATOM 778 CE3 TRP P 49 -11.159 5.225 -2.373 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.797 4.463 -4.527 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -12.011 6.210 -2.967 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.869 5.770 -4.040 1.00 0.00 C ATOM 0 H TRP P 49 -6.794 3.081 -0.300 1.00 0.00 H new ATOM 0 HA TRP P 49 -7.606 1.689 -2.618 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -9.196 1.795 -0.924 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -9.152 3.545 -0.857 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.875 0.916 -3.668 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -12.036 1.710 -4.966 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -10.623 5.483 -1.472 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.468 4.134 -5.306 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -12.011 7.235 -2.628 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.577 6.461 -4.473 1.00 0.00 H new ATOM 792 N PHE P 50 -7.586 5.036 -2.684 1.00 0.00 N ATOM 793 CA PHE P 50 -7.525 6.249 -3.570 1.00 0.00 C ATOM 794 C PHE P 50 -6.529 6.019 -4.674 1.00 0.00 C ATOM 795 O PHE P 50 -6.924 6.272 -5.845 1.00 0.00 O ATOM 796 CB PHE P 50 -7.207 7.534 -2.804 1.00 0.00 C ATOM 797 CG PHE P 50 -8.385 8.261 -2.236 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.687 9.552 -2.537 1.00 0.00 C ATOM 799 CD2 PHE P 50 -9.270 7.659 -1.341 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.863 10.213 -2.102 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.472 8.308 -0.821 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.707 9.589 -1.206 1.00 0.00 C ATOM 0 H PHE P 50 -7.540 5.233 -1.684 1.00 0.00 H new ATOM 0 HA PHE P 50 -8.518 6.392 -3.997 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.527 7.290 -1.988 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.674 8.210 -3.472 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -7.988 10.108 -3.145 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -9.054 6.653 -1.013 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -10.098 11.201 -2.470 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -11.147 7.789 -0.157 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.558 10.122 -0.809 1.00 0.00 H new ATOM 812 N LYS P 51 -5.282 5.584 -4.339 1.00 0.00 N ATOM 813 CA LYS P 51 -4.255 5.157 -5.288 1.00 0.00 C ATOM 814 C LYS P 51 -4.592 4.060 -6.268 1.00 0.00 C ATOM 815 O LYS P 51 -4.658 4.340 -7.403 1.00 0.00 O ATOM 816 CB LYS P 51 -2.989 4.667 -4.609 1.00 0.00 C ATOM 817 CG LYS P 51 -2.251 5.737 -3.752 1.00 0.00 C ATOM 818 CD LYS P 51 -0.744 5.779 -3.938 1.00 0.00 C ATOM 819 CE LYS P 51 -0.098 4.382 -3.619 1.00 0.00 C ATOM 820 NZ LYS P 51 1.437 4.462 -3.562 1.00 0.00 N ATOM 0 H LYS P 51 -4.971 5.525 -3.369 1.00 0.00 H new ATOM 0 HA LYS P 51 -4.142 6.091 -5.839 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -3.241 3.821 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -2.304 4.298 -5.372 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -2.659 6.719 -3.993 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -2.467 5.551 -2.700 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.508 6.067 -4.962 1.00 0.00 H new ATOM 0 HD3 LYS P 51 -0.315 6.540 -3.286 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.478 4.015 -2.666 1.00 0.00 H new ATOM 0 HE3 LYS P 51 -0.396 3.661 -4.380 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 1.826 3.521 -3.349 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.802 4.788 -4.480 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 1.722 5.131 -2.818 1.00 0.00 H new