USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 369 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.82 K(o=0.82,f=0.00084) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.386 X(o=0.39,f=-0.03) USER MOD Single : A 14 GLN : amide:sc= 0.866 K(o=0.87,f=0) USER MOD Single : A 19 THR OG1 : rot 74:sc= 1.22 USER MOD Single : A 21 GLN : amide:sc= -0.125 X(o=-0.13,f=-0.13) USER MOD Single : A 23 ASN : amide:sc= 0.377 K(o=0.38,f=-3.2!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -127:sc= 0 (180deg=-0.0559) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -70:sc= 1.2 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0395 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.0165 K(o=-0.017,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.149 22.757 28.329 1.00 0.00 N ATOM 179 CA THR A 9 21.304 22.194 27.263 1.00 0.00 C ATOM 180 C THR A 9 21.048 23.201 26.140 1.00 0.00 C ATOM 181 O THR A 9 21.155 24.415 26.349 1.00 0.00 O ATOM 182 CB THR A 9 19.951 21.724 27.828 1.00 0.00 C ATOM 183 OG1 THR A 9 19.166 22.802 28.282 1.00 0.00 O ATOM 184 CG2 THR A 9 20.127 20.747 28.985 1.00 0.00 C ATOM 0 HA THR A 9 21.849 21.345 26.851 1.00 0.00 H new ATOM 0 HB THR A 9 19.445 21.226 27.001 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.315 22.463 28.631 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.148 20.440 29.354 1.00 0.00 H new ATOM 0 HG22 THR A 9 20.676 19.871 28.641 1.00 0.00 H new ATOM 0 HG23 THR A 9 20.683 21.231 29.788 1.00 0.00 H new ATOM 192 N SER A 10 20.653 22.725 24.953 1.00 0.00 N ATOM 193 CA SER A 10 20.262 23.593 23.826 1.00 0.00 C ATOM 194 C SER A 10 19.147 24.576 24.204 1.00 0.00 C ATOM 195 O SER A 10 19.183 25.730 23.783 1.00 0.00 O ATOM 196 CB SER A 10 19.786 22.765 22.628 1.00 0.00 C ATOM 197 OG SER A 10 20.759 21.809 22.260 1.00 0.00 O ATOM 0 H SER A 10 20.594 21.729 24.743 1.00 0.00 H new ATOM 0 HA SER A 10 21.156 24.158 23.562 1.00 0.00 H new ATOM 0 HB2 SER A 10 18.851 22.262 22.876 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.579 23.423 21.784 1.00 0.00 H new ATOM 0 HG SER A 10 20.435 21.290 21.495 1.00 0.00 H new ATOM 203 N GLN A 11 18.200 24.164 25.056 1.00 0.00 N ATOM 204 CA GLN A 11 17.110 25.022 25.528 1.00 0.00 C ATOM 205 C GLN A 11 17.612 26.244 26.326 1.00 0.00 C ATOM 206 O GLN A 11 16.989 27.307 26.257 1.00 0.00 O ATOM 207 CB GLN A 11 16.113 24.165 26.337 1.00 0.00 C ATOM 208 CG GLN A 11 14.842 24.899 26.808 1.00 0.00 C ATOM 209 CD GLN A 11 14.017 25.478 25.662 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.043 24.900 25.195 1.00 0.00 O ATOM 211 NE2 GLN A 11 14.383 26.628 25.143 1.00 0.00 N ATOM 0 H GLN A 11 18.170 23.219 25.439 1.00 0.00 H new ATOM 0 HA GLN A 11 16.600 25.443 24.661 1.00 0.00 H new ATOM 0 HB2 GLN A 11 15.815 23.312 25.727 1.00 0.00 H new ATOM 0 HB3 GLN A 11 16.628 23.767 27.212 1.00 0.00 H new ATOM 0 HG2 GLN A 11 14.222 24.207 27.379 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.126 25.705 27.485 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.192 27.123 25.519 1.00 0.00 H new ATOM 0 HE22 GLN A 11 13.859 27.026 24.364 1.00 0.00 H new ATOM 220 N GLN A 12 18.745 26.131 27.030 1.00 0.00 N ATOM 221 CA GLN A 12 19.409 27.259 27.698 1.00 0.00 C ATOM 222 C GLN A 12 20.280 28.061 26.713 1.00 0.00 C ATOM 223 O GLN A 12 20.188 29.288 26.647 1.00 0.00 O ATOM 224 CB GLN A 12 20.254 26.746 28.881 1.00 0.00 C ATOM 225 CG GLN A 12 19.427 26.008 29.946 1.00 0.00 C ATOM 226 CD GLN A 12 20.302 25.470 31.073 1.00 0.00 C ATOM 227 OE1 GLN A 12 20.862 24.383 30.995 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.469 26.209 32.146 1.00 0.00 N ATOM 0 H GLN A 12 19.233 25.244 27.154 1.00 0.00 H new ATOM 0 HA GLN A 12 18.640 27.932 28.078 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.027 26.076 28.503 1.00 0.00 H new ATOM 0 HB3 GLN A 12 20.763 27.589 29.347 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.679 26.685 30.359 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.888 25.183 29.480 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.006 27.115 32.218 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.062 25.877 32.907 1.00 0.00 H new ATOM 237 N LEU A 13 21.099 27.368 25.912 1.00 0.00 N ATOM 238 CA LEU A 13 22.066 27.979 24.987 1.00 0.00 C ATOM 239 C LEU A 13 21.403 28.780 23.848 1.00 0.00 C ATOM 240 O LEU A 13 21.970 29.779 23.401 1.00 0.00 O ATOM 241 CB LEU A 13 22.984 26.874 24.430 1.00 0.00 C ATOM 242 CG LEU A 13 23.919 26.208 25.461 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.557 24.960 24.850 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.045 27.145 25.903 1.00 0.00 C ATOM 0 H LEU A 13 21.110 26.348 25.887 1.00 0.00 H new ATOM 0 HA LEU A 13 22.651 28.708 25.548 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.362 26.102 23.977 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.594 27.299 23.633 1.00 0.00 H new ATOM 0 HG LEU A 13 23.310 25.954 26.328 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.216 24.493 25.582 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.776 24.255 24.563 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.134 25.241 23.969 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.679 26.635 26.629 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.642 27.430 25.037 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.617 28.038 26.359 1.00 0.00 H new ATOM 256 N GLN A 14 20.183 28.412 23.439 1.00 0.00 N ATOM 257 CA GLN A 14 19.359 29.108 22.437 1.00 0.00 C ATOM 258 C GLN A 14 19.240 30.620 22.691 1.00 0.00 C ATOM 259 O GLN A 14 19.266 31.400 21.739 1.00 0.00 O ATOM 260 CB GLN A 14 17.963 28.444 22.429 1.00 0.00 C ATOM 261 CG GLN A 14 16.865 29.145 21.604 1.00 0.00 C ATOM 262 CD GLN A 14 17.117 29.140 20.101 1.00 0.00 C ATOM 263 OE1 GLN A 14 16.584 28.321 19.356 1.00 0.00 O ATOM 264 NE2 GLN A 14 17.940 30.035 19.604 1.00 0.00 N ATOM 0 H GLN A 14 19.720 27.584 23.813 1.00 0.00 H new ATOM 0 HA GLN A 14 19.845 29.014 21.466 1.00 0.00 H new ATOM 0 HB2 GLN A 14 18.073 27.427 22.054 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.617 28.368 23.460 1.00 0.00 H new ATOM 0 HG2 GLN A 14 15.910 28.659 21.803 1.00 0.00 H new ATOM 0 HG3 GLN A 14 16.774 30.177 21.943 1.00 0.00 H new ATOM 0 HE21 GLN A 14 18.384 30.717 20.219 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.135 30.049 18.603 1.00 0.00 H new ATOM 273 N GLU A 15 19.105 31.056 23.946 1.00 0.00 N ATOM 274 CA GLU A 15 18.959 32.484 24.273 1.00 0.00 C ATOM 275 C GLU A 15 20.308 33.220 24.329 1.00 0.00 C ATOM 276 O GLU A 15 20.375 34.426 24.077 1.00 0.00 O ATOM 277 CB GLU A 15 18.201 32.642 25.602 1.00 0.00 C ATOM 278 CG GLU A 15 16.802 31.998 25.623 1.00 0.00 C ATOM 279 CD GLU A 15 15.838 32.557 24.567 1.00 0.00 C ATOM 280 OE1 GLU A 15 16.073 33.649 24.004 1.00 0.00 O ATOM 281 OE2 GLU A 15 14.793 31.924 24.286 1.00 0.00 O ATOM 0 H GLU A 15 19.093 30.440 24.759 1.00 0.00 H new ATOM 0 HA GLU A 15 18.386 32.945 23.469 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.800 32.205 26.401 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.101 33.704 25.824 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.906 30.924 25.472 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.363 32.140 26.611 1.00 0.00 H new ATOM 288 N LEU A 16 21.393 32.496 24.616 1.00 0.00 N ATOM 289 CA LEU A 16 22.748 33.041 24.681 1.00 0.00 C ATOM 290 C LEU A 16 23.304 33.302 23.274 1.00 0.00 C ATOM 291 O LEU A 16 23.768 34.411 23.006 1.00 0.00 O ATOM 292 CB LEU A 16 23.631 32.096 25.519 1.00 0.00 C ATOM 293 CG LEU A 16 23.264 32.057 27.016 1.00 0.00 C ATOM 294 CD1 LEU A 16 23.982 30.904 27.714 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.658 33.352 27.734 1.00 0.00 C ATOM 0 H LEU A 16 21.352 31.496 24.813 1.00 0.00 H new ATOM 0 HA LEU A 16 22.738 34.011 25.177 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.556 31.088 25.111 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.672 32.404 25.419 1.00 0.00 H new ATOM 0 HG LEU A 16 22.183 31.928 27.067 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.711 30.892 28.770 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.689 29.961 27.254 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.060 31.035 27.618 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.382 33.283 28.786 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.734 33.501 27.650 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.138 34.194 27.277 1.00 0.00 H new ATOM 307 N GLU A 17 23.156 32.357 22.337 1.00 0.00 N ATOM 308 CA GLU A 17 23.552 32.560 20.931 1.00 0.00 C ATOM 309 C GLU A 17 22.702 33.644 20.235 1.00 0.00 C ATOM 310 O GLU A 17 23.245 34.506 19.540 1.00 0.00 O ATOM 311 CB GLU A 17 23.574 31.218 20.170 1.00 0.00 C ATOM 312 CG GLU A 17 22.196 30.563 19.961 1.00 0.00 C ATOM 313 CD GLU A 17 22.262 29.147 19.368 1.00 0.00 C ATOM 314 OE1 GLU A 17 23.252 28.402 19.578 1.00 0.00 O ATOM 315 OE2 GLU A 17 21.273 28.714 18.726 1.00 0.00 O ATOM 0 H GLU A 17 22.762 31.436 22.526 1.00 0.00 H new ATOM 0 HA GLU A 17 24.571 32.946 20.919 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.034 31.378 19.195 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.212 30.521 20.713 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.676 30.521 20.918 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.601 31.195 19.302 1.00 0.00 H new ATOM 322 N ALA A 18 21.392 33.687 20.509 1.00 0.00 N ATOM 323 CA ALA A 18 20.492 34.723 19.994 1.00 0.00 C ATOM 324 C ALA A 18 20.839 36.135 20.508 1.00 0.00 C ATOM 325 O ALA A 18 20.667 37.117 19.781 1.00 0.00 O ATOM 326 CB ALA A 18 19.061 34.347 20.381 1.00 0.00 C ATOM 0 H ALA A 18 20.925 32.998 21.099 1.00 0.00 H new ATOM 0 HA ALA A 18 20.604 34.766 18.911 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.372 35.105 20.008 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.808 33.381 19.945 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.981 34.287 21.466 1.00 0.00 H new ATOM 332 N THR A 19 21.352 36.240 21.741 1.00 0.00 N ATOM 333 CA THR A 19 21.834 37.506 22.314 1.00 0.00 C ATOM 334 C THR A 19 23.204 37.885 21.742 1.00 0.00 C ATOM 335 O THR A 19 23.397 39.025 21.322 1.00 0.00 O ATOM 336 CB THR A 19 21.890 37.444 23.849 1.00 0.00 C ATOM 337 OG1 THR A 19 20.632 37.068 24.370 1.00 0.00 O ATOM 338 CG2 THR A 19 22.225 38.804 24.463 1.00 0.00 C ATOM 0 H THR A 19 21.445 35.445 22.373 1.00 0.00 H new ATOM 0 HA THR A 19 21.120 38.281 22.035 1.00 0.00 H new ATOM 0 HB THR A 19 22.664 36.718 24.099 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.486 36.111 24.215 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.255 38.716 25.549 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.197 39.138 24.100 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.463 39.529 24.179 1.00 0.00 H new ATOM 346 N PHE A 20 24.136 36.932 21.647 1.00 0.00 N ATOM 347 CA PHE A 20 25.476 37.140 21.085 1.00 0.00 C ATOM 348 C PHE A 20 25.443 37.681 19.644 1.00 0.00 C ATOM 349 O PHE A 20 26.234 38.555 19.284 1.00 0.00 O ATOM 350 CB PHE A 20 26.231 35.805 21.162 1.00 0.00 C ATOM 351 CG PHE A 20 27.618 35.854 20.560 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.697 36.339 21.322 1.00 0.00 C ATOM 353 CD2 PHE A 20 27.820 35.460 19.223 1.00 0.00 C ATOM 354 CE1 PHE A 20 29.971 36.450 20.740 1.00 0.00 C ATOM 355 CE2 PHE A 20 29.092 35.577 18.640 1.00 0.00 C ATOM 356 CZ PHE A 20 30.163 36.081 19.397 1.00 0.00 C ATOM 0 H PHE A 20 23.978 35.976 21.964 1.00 0.00 H new ATOM 0 HA PHE A 20 25.989 37.905 21.668 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.308 35.501 22.206 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.649 35.039 20.650 1.00 0.00 H new ATOM 0 HD1 PHE A 20 28.546 36.625 22.352 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.996 35.068 18.646 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.802 36.818 21.324 1.00 0.00 H new ATOM 0 HE2 PHE A 20 29.247 35.281 17.613 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.138 36.185 18.945 1.00 0.00 H new ATOM 366 N GLN A 21 24.469 37.243 18.841 1.00 0.00 N ATOM 367 CA GLN A 21 24.233 37.737 17.479 1.00 0.00 C ATOM 368 C GLN A 21 23.879 39.238 17.375 1.00 0.00 C ATOM 369 O GLN A 21 23.990 39.804 16.282 1.00 0.00 O ATOM 370 CB GLN A 21 23.127 36.877 16.839 1.00 0.00 C ATOM 371 CG GLN A 21 23.675 35.614 16.154 1.00 0.00 C ATOM 372 CD GLN A 21 24.585 35.948 14.974 1.00 0.00 C ATOM 373 OE1 GLN A 21 25.769 35.626 14.945 1.00 0.00 O ATOM 374 NE2 GLN A 21 24.093 36.628 13.966 1.00 0.00 N ATOM 0 H GLN A 21 23.808 36.520 19.125 1.00 0.00 H new ATOM 0 HA GLN A 21 25.178 37.645 16.944 1.00 0.00 H new ATOM 0 HB2 GLN A 21 22.410 36.586 17.606 1.00 0.00 H new ATOM 0 HB3 GLN A 21 22.585 37.476 16.107 1.00 0.00 H new ATOM 0 HG2 GLN A 21 24.228 35.019 16.881 1.00 0.00 H new ATOM 0 HG3 GLN A 21 22.843 35.001 15.807 1.00 0.00 H new ATOM 0 HE21 GLN A 21 23.112 36.906 13.969 1.00 0.00 H new ATOM 0 HE22 GLN A 21 24.692 36.879 13.179 1.00 0.00 H new ATOM 383 N ARG A 22 23.488 39.905 18.472 1.00 0.00 N ATOM 384 CA ARG A 22 23.104 41.335 18.494 1.00 0.00 C ATOM 385 C ARG A 22 23.897 42.203 19.477 1.00 0.00 C ATOM 386 O ARG A 22 24.113 43.384 19.200 1.00 0.00 O ATOM 387 CB ARG A 22 21.582 41.451 18.704 1.00 0.00 C ATOM 388 CG ARG A 22 21.105 40.945 20.073 1.00 0.00 C ATOM 389 CD ARG A 22 19.586 41.044 20.205 1.00 0.00 C ATOM 390 NE ARG A 22 19.133 40.727 21.571 1.00 0.00 N ATOM 391 CZ ARG A 22 19.206 41.515 22.631 1.00 0.00 C ATOM 392 NH1 ARG A 22 19.711 42.713 22.575 1.00 0.00 N1+ ATOM 393 NH2 ARG A 22 18.774 41.117 23.791 1.00 0.00 N ATOM 0 H ARG A 22 23.427 39.462 19.389 1.00 0.00 H new ATOM 0 HA ARG A 22 23.373 41.748 17.522 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.287 42.494 18.590 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.073 40.888 17.922 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.417 39.909 20.209 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.579 41.527 20.863 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.263 42.051 19.940 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.115 40.361 19.498 1.00 0.00 H new ATOM 0 HE ARG A 22 18.721 39.805 21.714 1.00 0.00 H new ATOM 0 HH11 ARG A 22 20.068 43.075 21.691 1.00 0.00 H new ATOM 0 HH12 ARG A 22 19.749 43.290 23.415 1.00 0.00 H new ATOM 0 HH21 ARG A 22 18.372 40.185 23.893 1.00 0.00 H new ATOM 0 HH22 ARG A 22 18.837 41.737 24.599 1.00 0.00 H new ATOM 407 N ASN A 23 24.357 41.640 20.594 1.00 0.00 N ATOM 408 CA ASN A 23 25.124 42.337 21.626 1.00 0.00 C ATOM 409 C ASN A 23 26.135 41.378 22.278 1.00 0.00 C ATOM 410 O ASN A 23 25.747 40.392 22.906 1.00 0.00 O ATOM 411 CB ASN A 23 24.136 42.908 22.664 1.00 0.00 C ATOM 412 CG ASN A 23 24.789 43.793 23.712 1.00 0.00 C ATOM 413 OD1 ASN A 23 25.972 44.111 23.669 1.00 0.00 O ATOM 414 ND2 ASN A 23 24.029 44.246 24.676 1.00 0.00 N ATOM 0 H ASN A 23 24.201 40.656 20.812 1.00 0.00 H new ATOM 0 HA ASN A 23 25.694 43.156 21.187 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.369 43.482 22.144 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.631 42.081 23.164 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.421 44.862 25.388 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.044 43.984 24.715 1.00 0.00 H new ATOM 421 N ARG A 24 27.433 41.685 22.167 1.00 0.00 N ATOM 422 CA ARG A 24 28.529 40.916 22.797 1.00 0.00 C ATOM 423 C ARG A 24 28.950 41.472 24.167 1.00 0.00 C ATOM 424 O ARG A 24 29.694 40.807 24.892 1.00 0.00 O ATOM 425 CB ARG A 24 29.684 40.671 21.797 1.00 0.00 C ATOM 426 CG ARG A 24 30.098 41.895 20.959 1.00 0.00 C ATOM 427 CD ARG A 24 31.175 41.609 19.905 1.00 0.00 C ATOM 428 NE ARG A 24 32.490 41.312 20.493 1.00 0.00 N ATOM 429 CZ ARG A 24 33.648 41.343 19.863 1.00 0.00 C ATOM 430 NH1 ARG A 24 33.796 41.762 18.645 1.00 0.00 N1+ ATOM 431 NH2 ARG A 24 34.720 40.928 20.455 1.00 0.00 N ATOM 0 H ARG A 24 27.763 42.487 21.630 1.00 0.00 H new ATOM 0 HA ARG A 24 28.146 39.926 23.045 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.554 40.319 22.351 1.00 0.00 H new ATOM 0 HB3 ARG A 24 29.392 39.869 21.119 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.215 42.293 20.459 1.00 0.00 H new ATOM 0 HG3 ARG A 24 30.462 42.673 21.630 1.00 0.00 H new ATOM 0 HD2 ARG A 24 30.859 40.766 19.290 1.00 0.00 H new ATOM 0 HD3 ARG A 24 31.265 42.470 19.243 1.00 0.00 H new ATOM 0 HE ARG A 24 32.508 41.058 21.481 1.00 0.00 H new ATOM 0 HH11 ARG A 24 32.988 42.093 18.118 1.00 0.00 H new ATOM 0 HH12 ARG A 24 34.720 41.761 18.214 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.671 40.576 21.411 1.00 0.00 H new ATOM 0 HH22 ARG A 24 35.615 40.953 19.966 1.00 0.00 H new ATOM 445 N TYR A 25 28.403 42.625 24.571 1.00 0.00 N ATOM 446 CA TYR A 25 28.657 43.272 25.867 1.00 0.00 C ATOM 447 C TYR A 25 27.362 43.699 26.610 1.00 0.00 C ATOM 448 O TYR A 25 27.137 44.901 26.808 1.00 0.00 O ATOM 449 CB TYR A 25 29.657 44.426 25.669 1.00 0.00 C ATOM 450 CG TYR A 25 30.952 44.011 24.994 1.00 0.00 C ATOM 451 CD1 TYR A 25 31.861 43.175 25.668 1.00 0.00 C ATOM 452 CD2 TYR A 25 31.223 44.419 23.674 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.023 42.725 25.014 1.00 0.00 C ATOM 454 CE2 TYR A 25 32.393 43.983 23.022 1.00 0.00 C ATOM 455 CZ TYR A 25 33.293 43.132 23.692 1.00 0.00 C ATOM 456 OH TYR A 25 34.441 42.750 23.082 1.00 0.00 O ATOM 0 H TYR A 25 27.751 43.151 23.988 1.00 0.00 H new ATOM 0 HA TYR A 25 29.106 42.537 26.535 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.183 45.206 25.074 1.00 0.00 H new ATOM 0 HB3 TYR A 25 29.889 44.863 26.640 1.00 0.00 H new ATOM 0 HD1 TYR A 25 31.667 42.878 26.688 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.531 45.069 23.159 1.00 0.00 H new ATOM 0 HE1 TYR A 25 33.709 42.067 25.526 1.00 0.00 H new ATOM 0 HE2 TYR A 25 32.599 44.301 22.011 1.00 0.00 H new ATOM 0 HH TYR A 25 34.467 43.117 22.174 1.00 0.00 H new ATOM 466 N PRO A 26 26.475 42.758 27.004 1.00 0.00 N ATOM 467 CA PRO A 26 25.287 43.052 27.815 1.00 0.00 C ATOM 468 C PRO A 26 25.629 43.400 29.279 1.00 0.00 C ATOM 469 O PRO A 26 26.386 42.686 29.938 1.00 0.00 O ATOM 470 CB PRO A 26 24.414 41.794 27.724 1.00 0.00 C ATOM 471 CG PRO A 26 25.435 40.672 27.537 1.00 0.00 C ATOM 472 CD PRO A 26 26.520 41.335 26.691 1.00 0.00 C ATOM 0 HA PRO A 26 24.773 43.937 27.440 1.00 0.00 H new ATOM 0 HB2 PRO A 26 23.819 41.651 28.626 1.00 0.00 H new ATOM 0 HB3 PRO A 26 23.717 41.847 26.888 1.00 0.00 H new ATOM 0 HG2 PRO A 26 25.826 40.319 28.491 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.000 39.810 27.032 1.00 0.00 H new ATOM 0 HD2 PRO A 26 27.500 40.918 26.921 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.342 41.165 25.629 1.00 0.00 H new ATOM 480 N ASP A 27 25.028 44.470 29.806 1.00 0.00 N ATOM 481 CA ASP A 27 25.185 44.929 31.200 1.00 0.00 C ATOM 482 C ASP A 27 24.706 43.884 32.233 1.00 0.00 C ATOM 483 O ASP A 27 23.798 43.099 31.945 1.00 0.00 O ATOM 484 CB ASP A 27 24.413 46.252 31.363 1.00 0.00 C ATOM 485 CG ASP A 27 24.583 46.878 32.750 1.00 0.00 C ATOM 486 OD1 ASP A 27 23.808 46.511 33.664 1.00 0.00 O ATOM 487 OD2 ASP A 27 25.505 47.717 32.911 1.00 0.00 O ATOM 0 H ASP A 27 24.399 45.062 29.264 1.00 0.00 H new ATOM 0 HA ASP A 27 26.247 45.077 31.397 1.00 0.00 H new ATOM 0 HB2 ASP A 27 24.753 46.960 30.607 1.00 0.00 H new ATOM 0 HB3 ASP A 27 23.354 46.073 31.179 1.00 0.00 H new ATOM 492 N MET A 28 25.267 43.890 33.451 1.00 0.00 N ATOM 493 CA MET A 28 24.906 42.979 34.554 1.00 0.00 C ATOM 494 C MET A 28 23.390 42.842 34.787 1.00 0.00 C ATOM 495 O MET A 28 22.902 41.735 35.023 1.00 0.00 O ATOM 496 CB MET A 28 25.625 43.412 35.849 1.00 0.00 C ATOM 497 CG MET A 28 25.031 44.667 36.513 1.00 0.00 C ATOM 498 SD MET A 28 25.943 45.300 37.946 1.00 0.00 S ATOM 499 CE MET A 28 27.334 46.062 37.081 1.00 0.00 C ATOM 0 H MET A 28 26.005 44.546 33.706 1.00 0.00 H new ATOM 0 HA MET A 28 25.242 41.986 34.256 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.592 42.588 36.562 1.00 0.00 H new ATOM 0 HB3 MET A 28 26.675 43.597 35.623 1.00 0.00 H new ATOM 0 HG2 MET A 28 24.970 45.458 35.765 1.00 0.00 H new ATOM 0 HG3 MET A 28 24.011 44.443 36.824 1.00 0.00 H new ATOM 0 HE1 MET A 28 28.270 45.687 37.496 1.00 0.00 H new ATOM 0 HE2 MET A 28 27.282 45.815 36.021 1.00 0.00 H new ATOM 0 HE3 MET A 28 27.290 47.144 37.204 1.00 0.00 H new ATOM 509 N SER A 29 22.631 43.933 34.643 1.00 0.00 N ATOM 510 CA SER A 29 21.177 43.931 34.837 1.00 0.00 C ATOM 511 C SER A 29 20.451 43.157 33.724 1.00 0.00 C ATOM 512 O SER A 29 19.489 42.429 33.982 1.00 0.00 O ATOM 513 CB SER A 29 20.707 45.383 34.930 1.00 0.00 C ATOM 514 OG SER A 29 19.390 45.485 35.425 1.00 0.00 O ATOM 0 H SER A 29 23.009 44.845 34.388 1.00 0.00 H new ATOM 0 HA SER A 29 20.931 43.410 35.762 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.382 45.941 35.579 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.760 45.844 33.944 1.00 0.00 H new ATOM 0 HG SER A 29 19.130 46.429 35.470 1.00 0.00 H new ATOM 520 N THR A 30 20.961 43.222 32.492 1.00 0.00 N ATOM 521 CA THR A 30 20.492 42.405 31.362 1.00 0.00 C ATOM 522 C THR A 30 20.968 40.954 31.482 1.00 0.00 C ATOM 523 O THR A 30 20.203 40.038 31.183 1.00 0.00 O ATOM 524 CB THR A 30 20.960 43.023 30.036 1.00 0.00 C ATOM 525 OG1 THR A 30 20.478 44.345 29.938 1.00 0.00 O ATOM 526 CG2 THR A 30 20.462 42.276 28.800 1.00 0.00 C ATOM 0 H THR A 30 21.723 43.852 32.244 1.00 0.00 H new ATOM 0 HA THR A 30 19.402 42.393 31.382 1.00 0.00 H new ATOM 0 HB THR A 30 22.049 42.972 30.053 1.00 0.00 H new ATOM 0 HG1 THR A 30 20.778 44.741 29.093 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.833 42.771 27.902 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.825 41.249 28.825 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.372 42.275 28.790 1.00 0.00 H new ATOM 534 N ARG A 31 22.191 40.718 31.982 1.00 0.00 N ATOM 535 CA ARG A 31 22.698 39.363 32.262 1.00 0.00 C ATOM 536 C ARG A 31 21.849 38.636 33.305 1.00 0.00 C ATOM 537 O ARG A 31 21.598 37.446 33.131 1.00 0.00 O ATOM 538 CB ARG A 31 24.180 39.392 32.681 1.00 0.00 C ATOM 539 CG ARG A 31 25.126 39.839 31.555 1.00 0.00 C ATOM 540 CD ARG A 31 26.597 39.480 31.827 1.00 0.00 C ATOM 541 NE ARG A 31 27.128 40.062 33.075 1.00 0.00 N ATOM 542 CZ ARG A 31 27.705 41.240 33.229 1.00 0.00 C ATOM 543 NH1 ARG A 31 27.787 42.136 32.295 1.00 0.00 N ATOM 544 NH2 ARG A 31 28.209 41.537 34.384 1.00 0.00 N1+ ATOM 0 H ARG A 31 22.856 41.459 32.204 1.00 0.00 H new ATOM 0 HA ARG A 31 22.622 38.800 31.332 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.296 40.064 33.531 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.474 38.398 33.019 1.00 0.00 H new ATOM 0 HG2 ARG A 31 24.812 39.376 30.619 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.040 40.917 31.422 1.00 0.00 H new ATOM 0 HD2 ARG A 31 26.695 38.395 31.872 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.206 39.821 30.990 1.00 0.00 H new ATOM 0 HE ARG A 31 27.039 39.489 33.914 1.00 0.00 H new ATOM 0 HH11 ARG A 31 27.391 41.950 31.374 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.247 43.027 32.482 1.00 0.00 H new ATOM 0 HH21 ARG A 31 28.155 40.867 35.151 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.660 42.441 34.527 1.00 0.00 H new ATOM 558 N GLU A 32 21.343 39.318 34.339 1.00 0.00 N ATOM 559 CA GLU A 32 20.439 38.665 35.294 1.00 0.00 C ATOM 560 C GLU A 32 19.023 38.411 34.745 1.00 0.00 C ATOM 561 O GLU A 32 18.443 37.387 35.095 1.00 0.00 O ATOM 562 CB GLU A 32 20.446 39.311 36.688 1.00 0.00 C ATOM 563 CG GLU A 32 19.602 40.576 36.869 1.00 0.00 C ATOM 564 CD GLU A 32 19.346 40.807 38.360 1.00 0.00 C ATOM 565 OE1 GLU A 32 18.365 40.233 38.899 1.00 0.00 O ATOM 566 OE2 GLU A 32 20.142 41.518 39.020 1.00 0.00 O ATOM 0 H GLU A 32 21.538 40.300 34.534 1.00 0.00 H new ATOM 0 HA GLU A 32 20.864 37.671 35.435 1.00 0.00 H new ATOM 0 HB2 GLU A 32 20.103 38.568 37.408 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.477 39.552 36.945 1.00 0.00 H new ATOM 0 HG2 GLU A 32 20.118 41.435 36.440 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.656 40.474 36.338 1.00 0.00 H new ATOM 573 N GLU A 33 18.486 39.239 33.837 1.00 0.00 N ATOM 574 CA GLU A 33 17.229 38.918 33.129 1.00 0.00 C ATOM 575 C GLU A 33 17.395 37.661 32.255 1.00 0.00 C ATOM 576 O GLU A 33 16.591 36.733 32.344 1.00 0.00 O ATOM 577 CB GLU A 33 16.730 40.109 32.283 1.00 0.00 C ATOM 578 CG GLU A 33 16.015 41.179 33.122 1.00 0.00 C ATOM 579 CD GLU A 33 15.480 42.333 32.257 1.00 0.00 C ATOM 580 OE1 GLU A 33 14.426 42.186 31.589 1.00 0.00 O ATOM 581 OE2 GLU A 33 16.099 43.421 32.232 1.00 0.00 O ATOM 0 H GLU A 33 18.898 40.134 33.573 1.00 0.00 H new ATOM 0 HA GLU A 33 16.473 38.713 33.887 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.577 40.563 31.769 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.050 39.743 31.514 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.188 40.720 33.665 1.00 0.00 H new ATOM 0 HG3 GLU A 33 16.705 41.575 33.867 1.00 0.00 H new ATOM 588 N ILE A 34 18.498 37.560 31.502 1.00 0.00 N ATOM 589 CA ILE A 34 18.854 36.348 30.738 1.00 0.00 C ATOM 590 C ILE A 34 18.957 35.122 31.663 1.00 0.00 C ATOM 591 O ILE A 34 18.529 34.027 31.290 1.00 0.00 O ATOM 592 CB ILE A 34 20.153 36.595 29.931 1.00 0.00 C ATOM 593 CG1 ILE A 34 19.901 37.648 28.825 1.00 0.00 C ATOM 594 CG2 ILE A 34 20.697 35.298 29.298 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.185 38.231 28.221 1.00 0.00 C ATOM 0 H ILE A 34 19.174 38.317 31.402 1.00 0.00 H new ATOM 0 HA ILE A 34 18.060 36.128 30.024 1.00 0.00 H new ATOM 0 HB ILE A 34 20.903 36.965 30.630 1.00 0.00 H new ATOM 0 HG12 ILE A 34 19.311 37.192 28.030 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.304 38.460 29.239 1.00 0.00 H new ATOM 0 HG21 ILE A 34 21.608 35.519 28.742 1.00 0.00 H new ATOM 0 HG22 ILE A 34 20.917 34.575 30.083 1.00 0.00 H new ATOM 0 HG23 ILE A 34 19.951 34.883 28.621 1.00 0.00 H new ATOM 0 HD11 ILE A 34 20.927 38.961 27.454 1.00 0.00 H new ATOM 0 HD12 ILE A 34 21.767 38.717 29.004 1.00 0.00 H new ATOM 0 HD13 ILE A 34 21.774 37.429 27.776 1.00 0.00 H new ATOM 607 N ALA A 35 19.460 35.298 32.888 1.00 0.00 N ATOM 608 CA ALA A 35 19.533 34.245 33.897 1.00 0.00 C ATOM 609 C ALA A 35 18.174 33.862 34.530 1.00 0.00 C ATOM 610 O ALA A 35 18.060 32.743 35.038 1.00 0.00 O ATOM 611 CB ALA A 35 20.568 34.660 34.946 1.00 0.00 C ATOM 0 H ALA A 35 19.833 36.191 33.209 1.00 0.00 H new ATOM 0 HA ALA A 35 19.844 33.326 33.400 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.640 33.887 35.712 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.539 34.789 34.468 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.263 35.600 35.406 1.00 0.00 H new ATOM 617 N VAL A 36 17.129 34.701 34.452 1.00 0.00 N ATOM 618 CA VAL A 36 15.739 34.294 34.773 1.00 0.00 C ATOM 619 C VAL A 36 15.180 33.411 33.655 1.00 0.00 C ATOM 620 O VAL A 36 14.565 32.375 33.928 1.00 0.00 O ATOM 621 CB VAL A 36 14.798 35.498 35.017 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.373 35.044 35.370 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.272 36.374 36.182 1.00 0.00 C ATOM 0 H VAL A 36 17.216 35.677 34.167 1.00 0.00 H new ATOM 0 HA VAL A 36 15.782 33.732 35.706 1.00 0.00 H new ATOM 0 HB VAL A 36 14.809 36.061 34.084 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.743 35.918 35.534 1.00 0.00 H new ATOM 0 HG12 VAL A 36 12.966 34.452 34.550 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.398 34.439 36.277 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.581 37.206 36.316 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.305 35.779 37.095 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.268 36.761 35.965 1.00 0.00 H new ATOM 633 N TRP A 37 15.432 33.771 32.391 1.00 0.00 N ATOM 634 CA TRP A 37 14.968 33.004 31.228 1.00 0.00 C ATOM 635 C TRP A 37 15.625 31.613 31.166 1.00 0.00 C ATOM 636 O TRP A 37 14.936 30.606 30.990 1.00 0.00 O ATOM 637 CB TRP A 37 15.225 33.799 29.933 1.00 0.00 C ATOM 638 CG TRP A 37 14.845 35.258 29.903 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.461 36.183 29.130 1.00 0.00 C ATOM 640 CD2 TRP A 37 13.827 35.998 30.663 1.00 0.00 C ATOM 641 NE1 TRP A 37 14.914 37.431 29.355 1.00 0.00 N ATOM 642 CE2 TRP A 37 13.925 37.381 30.313 1.00 0.00 C ATOM 643 CE3 TRP A 37 12.849 35.662 31.630 1.00 0.00 C ATOM 644 CZ2 TRP A 37 13.122 38.371 30.900 1.00 0.00 C ATOM 645 CZ3 TRP A 37 12.055 36.650 32.244 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.187 38.001 31.880 1.00 0.00 C ATOM 0 H TRP A 37 15.965 34.605 32.145 1.00 0.00 H new ATOM 0 HA TRP A 37 13.895 32.845 31.332 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.288 33.728 29.704 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.691 33.300 29.125 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.264 35.975 28.438 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.205 38.282 28.873 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.709 34.626 31.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.222 39.404 30.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.339 36.367 33.001 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.571 38.752 32.352 1.00 0.00 H new ATOM 657 N THR A 38 16.944 31.555 31.379 1.00 0.00 N ATOM 658 CA THR A 38 17.792 30.353 31.212 1.00 0.00 C ATOM 659 C THR A 38 18.115 29.594 32.508 1.00 0.00 C ATOM 660 O THR A 38 18.816 28.582 32.454 1.00 0.00 O ATOM 661 CB THR A 38 19.102 30.698 30.478 1.00 0.00 C ATOM 662 OG1 THR A 38 19.832 31.664 31.199 1.00 0.00 O ATOM 663 CG2 THR A 38 18.868 31.255 29.077 1.00 0.00 C ATOM 0 H THR A 38 17.477 32.370 31.684 1.00 0.00 H new ATOM 0 HA THR A 38 17.183 29.676 30.613 1.00 0.00 H new ATOM 0 HB THR A 38 19.653 29.761 30.399 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.365 32.525 31.158 1.00 0.00 H new ATOM 0 HG21 THR A 38 19.827 31.479 28.610 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.335 30.518 28.477 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.274 32.167 29.142 1.00 0.00 H new ATOM 671 N ASN A 39 17.608 30.053 33.663 1.00 0.00 N ATOM 672 CA ASN A 39 17.841 29.461 34.993 1.00 0.00 C ATOM 673 C ASN A 39 19.342 29.391 35.378 1.00 0.00 C ATOM 674 O ASN A 39 19.845 28.382 35.876 1.00 0.00 O ATOM 675 CB ASN A 39 17.061 28.139 35.074 1.00 0.00 C ATOM 676 CG ASN A 39 16.863 27.579 36.468 1.00 0.00 C ATOM 677 OD1 ASN A 39 17.233 28.152 37.489 1.00 0.00 O ATOM 678 ND2 ASN A 39 16.245 26.428 36.538 1.00 0.00 N ATOM 0 H ASN A 39 17.004 30.874 33.700 1.00 0.00 H new ATOM 0 HA ASN A 39 17.449 30.114 35.773 1.00 0.00 H new ATOM 0 HB2 ASN A 39 16.082 28.288 34.619 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.582 27.393 34.473 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.067 25.999 37.446 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.941 25.959 35.684 1.00 0.00 H new ATOM 685 N LEU A 40 20.057 30.485 35.107 1.00 0.00 N ATOM 686 CA LEU A 40 21.488 30.698 35.368 1.00 0.00 C ATOM 687 C LEU A 40 21.680 31.649 36.575 1.00 0.00 C ATOM 688 O LEU A 40 20.770 31.815 37.387 1.00 0.00 O ATOM 689 CB LEU A 40 22.139 31.182 34.042 1.00 0.00 C ATOM 690 CG LEU A 40 22.999 30.112 33.345 1.00 0.00 C ATOM 691 CD1 LEU A 40 22.183 28.915 32.868 1.00 0.00 C ATOM 692 CD2 LEU A 40 23.698 30.722 32.129 1.00 0.00 C ATOM 0 H LEU A 40 19.627 31.301 34.671 1.00 0.00 H new ATOM 0 HA LEU A 40 21.995 29.779 35.664 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.353 31.505 33.359 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.759 32.054 34.250 1.00 0.00 H new ATOM 0 HG LEU A 40 23.719 29.763 34.085 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.843 28.194 32.385 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.694 28.445 33.721 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.428 29.250 32.157 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.305 29.961 31.639 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.951 31.096 31.429 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.337 31.544 32.451 1.00 0.00 H new ATOM 704 N THR A 41 22.842 32.300 36.685 1.00 0.00 N ATOM 705 CA THR A 41 23.041 33.554 37.442 1.00 0.00 C ATOM 706 C THR A 41 23.754 34.580 36.551 1.00 0.00 C ATOM 707 O THR A 41 24.277 34.214 35.493 1.00 0.00 O ATOM 708 CB THR A 41 23.827 33.355 38.755 1.00 0.00 C ATOM 709 OG1 THR A 41 25.208 33.195 38.516 1.00 0.00 O ATOM 710 CG2 THR A 41 23.337 32.160 39.568 1.00 0.00 C ATOM 0 H THR A 41 23.697 31.966 36.241 1.00 0.00 H new ATOM 0 HA THR A 41 22.053 33.917 37.727 1.00 0.00 H new ATOM 0 HB THR A 41 23.651 34.263 39.332 1.00 0.00 H new ATOM 0 HG1 THR A 41 25.676 33.073 39.369 1.00 0.00 H new ATOM 0 HG21 THR A 41 23.929 32.073 40.479 1.00 0.00 H new ATOM 0 HG22 THR A 41 22.288 32.303 39.829 1.00 0.00 H new ATOM 0 HG23 THR A 41 23.444 31.250 38.978 1.00 0.00 H new ATOM 718 N GLU A 42 23.813 35.853 36.959 1.00 0.00 N ATOM 719 CA GLU A 42 24.568 36.898 36.241 1.00 0.00 C ATOM 720 C GLU A 42 26.008 36.463 35.925 1.00 0.00 C ATOM 721 O GLU A 42 26.452 36.599 34.782 1.00 0.00 O ATOM 722 CB GLU A 42 24.552 38.184 37.090 1.00 0.00 C ATOM 723 CG GLU A 42 25.370 39.360 36.535 1.00 0.00 C ATOM 724 CD GLU A 42 26.873 39.260 36.828 1.00 0.00 C ATOM 725 OE1 GLU A 42 27.271 39.178 38.014 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.687 39.320 35.879 1.00 0.00 O ATOM 0 H GLU A 42 23.340 36.192 37.796 1.00 0.00 H new ATOM 0 HA GLU A 42 24.088 37.079 35.279 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.518 38.508 37.206 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.925 37.944 38.086 1.00 0.00 H new ATOM 0 HG2 GLU A 42 25.222 39.417 35.457 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.987 40.289 36.958 1.00 0.00 H new ATOM 733 N ALA A 43 26.707 35.884 36.907 1.00 0.00 N ATOM 734 CA ALA A 43 28.079 35.413 36.749 1.00 0.00 C ATOM 735 C ALA A 43 28.187 34.290 35.704 1.00 0.00 C ATOM 736 O ALA A 43 29.063 34.340 34.842 1.00 0.00 O ATOM 737 CB ALA A 43 28.606 34.976 38.121 1.00 0.00 C ATOM 0 H ALA A 43 26.329 35.730 37.842 1.00 0.00 H new ATOM 0 HA ALA A 43 28.697 36.226 36.369 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.632 34.621 38.021 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.581 35.823 38.807 1.00 0.00 H new ATOM 0 HB3 ALA A 43 27.981 34.173 38.512 1.00 0.00 H new ATOM 743 N ARG A 44 27.250 33.326 35.691 1.00 0.00 N ATOM 744 CA ARG A 44 27.245 32.239 34.691 1.00 0.00 C ATOM 745 C ARG A 44 27.072 32.753 33.259 1.00 0.00 C ATOM 746 O ARG A 44 27.712 32.237 32.344 1.00 0.00 O ATOM 747 CB ARG A 44 26.169 31.194 35.007 1.00 0.00 C ATOM 748 CG ARG A 44 26.280 30.527 36.384 1.00 0.00 C ATOM 749 CD ARG A 44 27.697 30.061 36.755 1.00 0.00 C ATOM 750 NE ARG A 44 27.622 29.061 37.831 1.00 0.00 N ATOM 751 CZ ARG A 44 27.370 27.779 37.636 1.00 0.00 C ATOM 752 NH1 ARG A 44 27.472 27.218 36.465 1.00 0.00 N ATOM 753 NH2 ARG A 44 26.987 27.018 38.613 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.484 33.276 36.363 1.00 0.00 H new ATOM 0 HA ARG A 44 28.226 31.768 34.754 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.191 31.670 34.931 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.206 30.418 34.243 1.00 0.00 H new ATOM 0 HG2 ARG A 44 25.932 31.228 37.142 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.610 29.668 36.412 1.00 0.00 H new ATOM 0 HD2 ARG A 44 28.191 29.634 35.882 1.00 0.00 H new ATOM 0 HD3 ARG A 44 28.298 30.912 37.077 1.00 0.00 H new ATOM 0 HE ARG A 44 27.774 29.378 38.789 1.00 0.00 H new ATOM 0 HH11 ARG A 44 27.755 27.772 35.657 1.00 0.00 H new ATOM 0 HH12 ARG A 44 27.268 26.224 36.356 1.00 0.00 H new ATOM 0 HH21 ARG A 44 26.876 27.407 39.549 1.00 0.00 H new ATOM 0 HH22 ARG A 44 26.796 26.030 38.445 1.00 0.00 H new ATOM 767 N VAL A 45 26.258 33.795 33.066 1.00 0.00 N ATOM 768 CA VAL A 45 26.124 34.479 31.768 1.00 0.00 C ATOM 769 C VAL A 45 27.416 35.235 31.426 1.00 0.00 C ATOM 770 O VAL A 45 27.915 35.116 30.307 1.00 0.00 O ATOM 771 CB VAL A 45 24.889 35.406 31.754 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.737 36.152 30.421 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.594 34.611 31.978 1.00 0.00 C ATOM 0 H VAL A 45 25.672 34.191 33.801 1.00 0.00 H new ATOM 0 HA VAL A 45 25.966 33.729 30.993 1.00 0.00 H new ATOM 0 HB VAL A 45 25.050 36.121 32.561 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.855 36.791 30.460 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.621 36.765 30.244 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.627 35.431 29.611 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.742 35.291 31.963 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.481 33.870 31.187 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.639 34.107 32.944 1.00 0.00 H new ATOM 783 N ARG A 46 28.006 35.957 32.390 1.00 0.00 N ATOM 784 CA ARG A 46 29.267 36.707 32.223 1.00 0.00 C ATOM 785 C ARG A 46 30.415 35.812 31.742 1.00 0.00 C ATOM 786 O ARG A 46 31.097 36.151 30.773 1.00 0.00 O ATOM 787 CB ARG A 46 29.628 37.377 33.560 1.00 0.00 C ATOM 788 CG ARG A 46 30.589 38.564 33.399 1.00 0.00 C ATOM 789 CD ARG A 46 31.354 38.890 34.689 1.00 0.00 C ATOM 790 NE ARG A 46 30.494 38.914 35.890 1.00 0.00 N ATOM 791 CZ ARG A 46 30.882 38.654 37.125 1.00 0.00 C ATOM 792 NH1 ARG A 46 32.130 38.441 37.433 1.00 0.00 N ATOM 793 NH2 ARG A 46 30.001 38.590 38.076 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.614 36.040 33.328 1.00 0.00 H new ATOM 0 HA ARG A 46 29.118 37.463 31.453 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.715 37.720 34.046 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.081 36.637 34.220 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.302 38.343 32.605 1.00 0.00 H new ATOM 0 HG3 ARG A 46 30.025 39.442 33.085 1.00 0.00 H new ATOM 0 HD2 ARG A 46 32.143 38.152 34.831 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.840 39.860 34.580 1.00 0.00 H new ATOM 0 HE ARG A 46 29.512 39.153 35.753 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.847 38.472 36.708 1.00 0.00 H new ATOM 0 HH12 ARG A 46 32.390 38.243 38.399 1.00 0.00 H new ATOM 0 HH21 ARG A 46 29.014 38.740 37.868 1.00 0.00 H new ATOM 0 HH22 ARG A 46 30.296 38.389 39.032 1.00 0.00 H new ATOM 807 N VAL A 47 30.605 34.648 32.373 1.00 0.00 N ATOM 808 CA VAL A 47 31.684 33.720 31.992 1.00 0.00 C ATOM 809 C VAL A 47 31.434 33.076 30.629 1.00 0.00 C ATOM 810 O VAL A 47 32.372 32.973 29.839 1.00 0.00 O ATOM 811 CB VAL A 47 32.025 32.677 33.071 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.384 33.368 34.386 1.00 0.00 C ATOM 813 CG2 VAL A 47 30.915 31.664 33.339 1.00 0.00 C ATOM 0 H VAL A 47 30.028 34.323 33.149 1.00 0.00 H new ATOM 0 HA VAL A 47 32.576 34.340 31.902 1.00 0.00 H new ATOM 0 HB VAL A 47 32.874 32.122 32.673 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.623 32.616 35.139 1.00 0.00 H new ATOM 0 HG12 VAL A 47 33.248 34.015 34.233 1.00 0.00 H new ATOM 0 HG13 VAL A 47 31.538 33.966 34.726 1.00 0.00 H new ATOM 0 HG21 VAL A 47 31.238 30.966 34.112 1.00 0.00 H new ATOM 0 HG22 VAL A 47 30.019 32.186 33.673 1.00 0.00 H new ATOM 0 HG23 VAL A 47 30.695 31.115 32.424 1.00 0.00 H new ATOM 823 N TRP A 48 30.178 32.756 30.286 1.00 0.00 N ATOM 824 CA TRP A 48 29.844 32.242 28.953 1.00 0.00 C ATOM 825 C TRP A 48 30.197 33.242 27.845 1.00 0.00 C ATOM 826 O TRP A 48 30.710 32.821 26.805 1.00 0.00 O ATOM 827 CB TRP A 48 28.371 31.817 28.875 1.00 0.00 C ATOM 828 CG TRP A 48 27.991 31.182 27.566 1.00 0.00 C ATOM 829 CD1 TRP A 48 28.010 29.855 27.297 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.592 31.829 26.315 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.659 29.637 25.977 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.382 30.820 25.326 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.415 33.169 25.906 1.00 0.00 C ATOM 834 CZ2 TRP A 48 27.012 31.124 24.007 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.054 33.488 24.582 1.00 0.00 C ATOM 836 CH2 TRP A 48 26.850 32.470 23.634 1.00 0.00 C ATOM 0 H TRP A 48 29.379 32.844 30.913 1.00 0.00 H new ATOM 0 HA TRP A 48 30.457 31.356 28.788 1.00 0.00 H new ATOM 0 HB2 TRP A 48 28.162 31.116 29.683 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.741 32.691 29.041 1.00 0.00 H new ATOM 0 HD1 TRP A 48 28.262 29.082 28.008 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.611 28.717 25.540 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.559 33.965 26.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 26.854 30.334 23.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 26.933 34.522 24.293 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.570 32.721 22.622 1.00 0.00 H new ATOM 847 N PHE A 49 29.994 34.547 28.072 1.00 0.00 N ATOM 848 CA PHE A 49 30.375 35.596 27.120 1.00 0.00 C ATOM 849 C PHE A 49 31.897 35.798 27.017 1.00 0.00 C ATOM 850 O PHE A 49 32.413 35.785 25.899 1.00 0.00 O ATOM 851 CB PHE A 49 29.642 36.910 27.432 1.00 0.00 C ATOM 852 CG PHE A 49 28.311 37.057 26.711 1.00 0.00 C ATOM 853 CD1 PHE A 49 28.273 37.611 25.417 1.00 0.00 C ATOM 854 CD2 PHE A 49 27.113 36.627 27.314 1.00 0.00 C ATOM 855 CE1 PHE A 49 27.049 37.725 24.733 1.00 0.00 C ATOM 856 CE2 PHE A 49 25.891 36.733 26.626 1.00 0.00 C ATOM 857 CZ PHE A 49 25.860 37.282 25.334 1.00 0.00 C ATOM 0 H PHE A 49 29.560 34.904 28.923 1.00 0.00 H new ATOM 0 HA PHE A 49 30.058 35.255 26.134 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.471 36.974 28.507 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.285 37.747 27.161 1.00 0.00 H new ATOM 0 HD1 PHE A 49 29.186 37.949 24.949 1.00 0.00 H new ATOM 0 HD2 PHE A 49 27.133 36.213 28.311 1.00 0.00 H new ATOM 0 HE1 PHE A 49 27.024 38.155 23.742 1.00 0.00 H new ATOM 0 HE2 PHE A 49 24.978 36.393 27.091 1.00 0.00 H new ATOM 0 HZ PHE A 49 24.923 37.363 24.803 1.00 0.00 H new ATOM 867 N LYS A 50 32.653 35.899 28.126 1.00 0.00 N ATOM 868 CA LYS A 50 34.127 36.050 28.026 1.00 0.00 C ATOM 869 C LYS A 50 34.795 34.812 27.407 1.00 0.00 C ATOM 870 O LYS A 50 35.684 34.949 26.565 1.00 0.00 O ATOM 871 CB LYS A 50 34.760 36.513 29.355 1.00 0.00 C ATOM 872 CG LYS A 50 34.928 35.411 30.413 1.00 0.00 C ATOM 873 CD LYS A 50 35.263 35.959 31.812 1.00 0.00 C ATOM 874 CE LYS A 50 36.699 36.498 31.901 1.00 0.00 C ATOM 875 NZ LYS A 50 36.904 37.277 33.144 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.287 35.880 29.078 1.00 0.00 H new ATOM 0 HA LYS A 50 34.324 36.860 27.324 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.738 36.945 29.143 1.00 0.00 H new ATOM 0 HB3 LYS A 50 34.145 37.309 29.775 1.00 0.00 H new ATOM 0 HG2 LYS A 50 34.009 34.827 30.469 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.719 34.731 30.097 1.00 0.00 H new ATOM 0 HD2 LYS A 50 34.563 36.755 32.065 1.00 0.00 H new ATOM 0 HD3 LYS A 50 35.128 35.169 32.551 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.404 35.668 31.869 1.00 0.00 H new ATOM 0 HE3 LYS A 50 36.908 37.127 31.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 37.882 37.628 33.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 36.246 38.083 33.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 36.727 36.668 33.968 1.00 0.00 H new ATOM 889 N ASN A 51 34.283 33.610 27.695 1.00 0.00 N ATOM 890 CA ASN A 51 34.707 32.385 27.013 1.00 0.00 C ATOM 891 C ASN A 51 34.327 32.371 25.517 1.00 0.00 C ATOM 892 O ASN A 51 35.025 31.730 24.736 1.00 0.00 O ATOM 893 CB ASN A 51 34.169 31.152 27.767 1.00 0.00 C ATOM 894 CG ASN A 51 34.934 30.860 29.052 1.00 0.00 C ATOM 895 OD1 ASN A 51 36.144 31.033 29.142 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.276 30.357 30.065 1.00 0.00 N ATOM 0 H ASN A 51 33.566 33.461 28.405 1.00 0.00 H new ATOM 0 HA ASN A 51 35.796 32.351 27.031 1.00 0.00 H new ATOM 0 HB2 ASN A 51 33.117 31.309 28.005 1.00 0.00 H new ATOM 0 HB3 ASN A 51 34.222 30.281 27.113 1.00 0.00 H new ATOM 0 HD21 ASN A 51 34.770 30.112 30.923 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.269 30.210 29.997 1.00 0.00 H new ATOM 903 N ARG A 52 33.299 33.118 25.081 1.00 0.00 N ATOM 904 CA ARG A 52 32.874 33.209 23.667 1.00 0.00 C ATOM 905 C ARG A 52 33.878 33.928 22.771 1.00 0.00 C ATOM 906 O ARG A 52 34.021 33.540 21.613 1.00 0.00 O ATOM 907 CB ARG A 52 31.480 33.871 23.563 1.00 0.00 C ATOM 908 CG ARG A 52 30.507 33.185 22.586 1.00 0.00 C ATOM 909 CD ARG A 52 30.355 31.668 22.794 1.00 0.00 C ATOM 910 NE ARG A 52 30.414 31.287 24.221 1.00 0.00 N ATOM 911 CZ ARG A 52 30.855 30.152 24.723 1.00 0.00 C ATOM 912 NH1 ARG A 52 31.138 29.123 23.981 1.00 0.00 N1+ ATOM 913 NH2 ARG A 52 31.035 30.059 26.004 1.00 0.00 N ATOM 0 H ARG A 52 32.729 33.686 25.708 1.00 0.00 H new ATOM 0 HA ARG A 52 32.820 32.185 23.298 1.00 0.00 H new ATOM 0 HB2 ARG A 52 31.026 33.886 24.554 1.00 0.00 H new ATOM 0 HB3 ARG A 52 31.609 34.909 23.256 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.527 33.652 22.682 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.848 33.367 21.567 1.00 0.00 H new ATOM 0 HD2 ARG A 52 29.405 31.339 22.372 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.143 31.148 22.249 1.00 0.00 H new ATOM 0 HE ARG A 52 30.076 31.979 24.890 1.00 0.00 H new ATOM 0 HH11 ARG A 52 31.021 29.176 22.969 1.00 0.00 H new ATOM 0 HH12 ARG A 52 31.477 28.262 24.411 1.00 0.00 H new ATOM 0 HH21 ARG A 52 30.836 30.858 26.606 1.00 0.00 H new ATOM 0 HH22 ARG A 52 31.376 29.187 26.409 1.00 0.00 H new