USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 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 Single : A 9 THR OG1 : rot 180:sc= 0.0969 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.959 K(o=0.96,f=0) USER MOD Single : A 12 GLN : amide:sc= 0.689 X(o=0.69,f=0.19) USER MOD Single : A 14 GLN : amide:sc= 0.798 K(o=0.8,f=0) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.712 USER MOD Single : A 21 GLN : amide:sc= -0.0386 X(o=-0.039,f=-0.039) USER MOD Single : A 23 ASN : amide:sc= 0.359 K(o=0.36,f=-6!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -82:sc= 1.26 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -89:sc= 1.24 USER MOD Single : A 39 ASN : amide:sc=-0.000565 K(o=-0.00057,f=-0.94) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.0159 K(o=-0.016,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.624 23.753 29.255 1.00 0.00 N ATOM 179 CA THR A 9 21.761 22.924 28.380 1.00 0.00 C ATOM 180 C THR A 9 21.493 23.603 27.032 1.00 0.00 C ATOM 181 O THR A 9 21.595 24.827 26.923 1.00 0.00 O ATOM 182 CB THR A 9 20.406 22.620 29.044 1.00 0.00 C ATOM 183 OG1 THR A 9 19.649 23.807 29.117 1.00 0.00 O ATOM 184 CG2 THR A 9 20.529 22.027 30.447 1.00 0.00 C ATOM 0 HA THR A 9 22.307 21.995 28.216 1.00 0.00 H new ATOM 0 HB THR A 9 19.917 21.869 28.423 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.784 23.618 29.538 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.534 21.839 30.851 1.00 0.00 H new ATOM 0 HG22 THR A 9 21.084 21.090 30.399 1.00 0.00 H new ATOM 0 HG23 THR A 9 21.057 22.728 31.093 1.00 0.00 H new ATOM 192 N SER A 10 21.055 22.853 26.012 1.00 0.00 N ATOM 193 CA SER A 10 20.604 23.435 24.728 1.00 0.00 C ATOM 194 C SER A 10 19.463 24.452 24.908 1.00 0.00 C ATOM 195 O SER A 10 19.422 25.455 24.201 1.00 0.00 O ATOM 196 CB SER A 10 20.145 22.354 23.740 1.00 0.00 C ATOM 197 OG SER A 10 21.121 21.341 23.574 1.00 0.00 O ATOM 0 H SER A 10 21.001 21.835 26.046 1.00 0.00 H new ATOM 0 HA SER A 10 21.475 23.952 24.325 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.216 21.908 24.096 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.930 22.812 22.775 1.00 0.00 H new ATOM 0 HG SER A 10 20.792 20.671 22.940 1.00 0.00 H new ATOM 203 N GLN A 11 18.590 24.262 25.910 1.00 0.00 N ATOM 204 CA GLN A 11 17.512 25.205 26.247 1.00 0.00 C ATOM 205 C GLN A 11 18.065 26.545 26.765 1.00 0.00 C ATOM 206 O GLN A 11 17.529 27.597 26.418 1.00 0.00 O ATOM 207 CB GLN A 11 16.568 24.548 27.277 1.00 0.00 C ATOM 208 CG GLN A 11 15.445 25.441 27.849 1.00 0.00 C ATOM 209 CD GLN A 11 14.446 25.931 26.804 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.324 25.444 26.688 1.00 0.00 O ATOM 211 NE2 GLN A 11 14.793 26.915 26.008 1.00 0.00 N ATOM 0 H GLN A 11 18.613 23.441 26.515 1.00 0.00 H new ATOM 0 HA GLN A 11 16.950 25.434 25.341 1.00 0.00 H new ATOM 0 HB2 GLN A 11 16.107 23.677 26.811 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.171 24.183 28.109 1.00 0.00 H new ATOM 0 HG2 GLN A 11 14.908 24.884 28.617 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.896 26.304 28.338 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.720 27.333 26.088 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.136 27.262 25.309 1.00 0.00 H new ATOM 220 N GLN A 12 19.133 26.525 27.565 1.00 0.00 N ATOM 221 CA GLN A 12 19.781 27.736 28.079 1.00 0.00 C ATOM 222 C GLN A 12 20.624 28.422 26.992 1.00 0.00 C ATOM 223 O GLN A 12 20.573 29.645 26.827 1.00 0.00 O ATOM 224 CB GLN A 12 20.630 27.364 29.303 1.00 0.00 C ATOM 225 CG GLN A 12 19.757 26.880 30.476 1.00 0.00 C ATOM 226 CD GLN A 12 20.575 26.306 31.628 1.00 0.00 C ATOM 227 OE1 GLN A 12 21.560 25.598 31.446 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.199 26.587 32.854 1.00 0.00 N ATOM 0 H GLN A 12 19.577 25.662 27.878 1.00 0.00 H new ATOM 0 HA GLN A 12 19.019 28.455 28.380 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.339 26.582 29.030 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.214 28.229 29.617 1.00 0.00 H new ATOM 0 HG2 GLN A 12 19.157 27.712 30.843 1.00 0.00 H new ATOM 0 HG3 GLN A 12 19.063 26.121 30.116 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.381 27.175 33.014 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.725 26.217 33.646 1.00 0.00 H new ATOM 237 N LEU A 13 21.350 27.631 26.196 1.00 0.00 N ATOM 238 CA LEU A 13 22.133 28.113 25.057 1.00 0.00 C ATOM 239 C LEU A 13 21.255 28.820 24.014 1.00 0.00 C ATOM 240 O LEU A 13 21.664 29.852 23.490 1.00 0.00 O ATOM 241 CB LEU A 13 22.916 26.940 24.446 1.00 0.00 C ATOM 242 CG LEU A 13 24.031 26.380 25.353 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.593 25.088 24.764 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.188 27.364 25.524 1.00 0.00 C ATOM 0 H LEU A 13 21.410 26.621 26.328 1.00 0.00 H new ATOM 0 HA LEU A 13 22.841 28.862 25.411 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.218 26.137 24.210 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.359 27.265 23.504 1.00 0.00 H new ATOM 0 HG LEU A 13 23.577 26.198 26.327 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.379 24.704 25.414 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.796 24.349 24.682 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.006 25.288 23.775 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.947 26.924 26.171 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.625 27.585 24.550 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.818 28.286 25.974 1.00 0.00 H new ATOM 256 N GLN A 14 20.022 28.356 23.796 1.00 0.00 N ATOM 257 CA GLN A 14 19.027 28.974 22.907 1.00 0.00 C ATOM 258 C GLN A 14 18.493 30.355 23.346 1.00 0.00 C ATOM 259 O GLN A 14 17.729 30.968 22.599 1.00 0.00 O ATOM 260 CB GLN A 14 17.883 27.970 22.688 1.00 0.00 C ATOM 261 CG GLN A 14 18.169 27.029 21.509 1.00 0.00 C ATOM 262 CD GLN A 14 17.809 27.684 20.178 1.00 0.00 C ATOM 263 OE1 GLN A 14 16.638 27.804 19.836 1.00 0.00 O ATOM 264 NE2 GLN A 14 18.748 28.157 19.388 1.00 0.00 N ATOM 0 H GLN A 14 19.674 27.510 24.248 1.00 0.00 H new ATOM 0 HA GLN A 14 19.544 29.198 21.974 1.00 0.00 H new ATOM 0 HB2 GLN A 14 17.736 27.383 23.594 1.00 0.00 H new ATOM 0 HB3 GLN A 14 16.955 28.511 22.505 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.224 26.754 21.508 1.00 0.00 H new ATOM 0 HG3 GLN A 14 17.599 26.108 21.629 1.00 0.00 H new ATOM 0 HE21 GLN A 14 19.729 28.068 19.652 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.495 28.612 18.511 1.00 0.00 H new ATOM 273 N GLU A 15 18.902 30.895 24.501 1.00 0.00 N ATOM 274 CA GLU A 15 18.744 32.328 24.816 1.00 0.00 C ATOM 275 C GLU A 15 20.084 33.083 24.868 1.00 0.00 C ATOM 276 O GLU A 15 20.135 34.271 24.532 1.00 0.00 O ATOM 277 CB GLU A 15 17.960 32.522 26.123 1.00 0.00 C ATOM 278 CG GLU A 15 16.505 32.024 26.079 1.00 0.00 C ATOM 279 CD GLU A 15 15.616 32.722 25.036 1.00 0.00 C ATOM 280 OE1 GLU A 15 15.994 33.776 24.468 1.00 0.00 O ATOM 281 OE2 GLU A 15 14.505 32.207 24.761 1.00 0.00 O ATOM 0 H GLU A 15 19.350 30.357 25.243 1.00 0.00 H new ATOM 0 HA GLU A 15 18.172 32.761 23.995 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.484 32.002 26.926 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.960 33.582 26.377 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.508 30.953 25.875 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.059 32.159 27.065 1.00 0.00 H new ATOM 288 N LEU A 16 21.177 32.399 25.224 1.00 0.00 N ATOM 289 CA LEU A 16 22.534 32.956 25.216 1.00 0.00 C ATOM 290 C LEU A 16 23.009 33.262 23.784 1.00 0.00 C ATOM 291 O LEU A 16 23.413 34.388 23.497 1.00 0.00 O ATOM 292 CB LEU A 16 23.476 31.975 25.940 1.00 0.00 C ATOM 293 CG LEU A 16 23.244 31.874 27.461 1.00 0.00 C ATOM 294 CD1 LEU A 16 23.891 30.608 28.025 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.847 33.074 28.195 1.00 0.00 C ATOM 0 H LEU A 16 21.143 31.427 25.531 1.00 0.00 H new ATOM 0 HA LEU A 16 22.540 33.909 25.746 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.357 30.985 25.500 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.507 32.281 25.762 1.00 0.00 H new ATOM 0 HG LEU A 16 22.165 31.850 27.615 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.715 30.557 29.099 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.456 29.732 27.544 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.964 30.632 27.834 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.667 32.974 29.265 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.920 33.112 28.010 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.384 33.992 27.834 1.00 0.00 H new ATOM 307 N GLU A 17 22.878 32.317 22.847 1.00 0.00 N ATOM 308 CA GLU A 17 23.250 32.530 21.440 1.00 0.00 C ATOM 309 C GLU A 17 22.289 33.489 20.724 1.00 0.00 C ATOM 310 O GLU A 17 22.728 34.349 19.962 1.00 0.00 O ATOM 311 CB GLU A 17 23.438 31.195 20.698 1.00 0.00 C ATOM 312 CG GLU A 17 22.161 30.496 20.189 1.00 0.00 C ATOM 313 CD GLU A 17 22.478 29.172 19.476 1.00 0.00 C ATOM 314 OE1 GLU A 17 23.586 29.054 18.894 1.00 0.00 O ATOM 315 OE2 GLU A 17 21.620 28.254 19.448 1.00 0.00 O ATOM 0 H GLU A 17 22.512 31.384 23.040 1.00 0.00 H new ATOM 0 HA GLU A 17 24.220 33.027 21.430 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.093 31.370 19.844 1.00 0.00 H new ATOM 0 HB3 GLU A 17 23.959 30.507 21.363 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.492 30.305 21.028 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.632 31.159 19.505 1.00 0.00 H new ATOM 322 N ALA A 18 20.995 33.442 21.064 1.00 0.00 N ATOM 323 CA ALA A 18 20.000 34.408 20.591 1.00 0.00 C ATOM 324 C ALA A 18 20.290 35.850 21.062 1.00 0.00 C ATOM 325 O ALA A 18 19.789 36.802 20.461 1.00 0.00 O ATOM 326 CB ALA A 18 18.615 33.938 21.042 1.00 0.00 C ATOM 0 H ALA A 18 20.608 32.727 21.680 1.00 0.00 H new ATOM 0 HA ALA A 18 20.045 34.447 19.503 1.00 0.00 H new ATOM 0 HB1 ALA A 18 17.861 34.646 20.698 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.409 32.955 20.619 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.587 33.878 22.130 1.00 0.00 H new ATOM 332 N THR A 19 21.122 36.022 22.096 1.00 0.00 N ATOM 333 CA THR A 19 21.708 37.318 22.467 1.00 0.00 C ATOM 334 C THR A 19 23.012 37.576 21.710 1.00 0.00 C ATOM 335 O THR A 19 23.171 38.650 21.138 1.00 0.00 O ATOM 336 CB THR A 19 21.936 37.422 23.981 1.00 0.00 C ATOM 337 OG1 THR A 19 20.737 37.119 24.660 1.00 0.00 O ATOM 338 CG2 THR A 19 22.360 38.835 24.392 1.00 0.00 C ATOM 0 H THR A 19 21.411 35.258 22.706 1.00 0.00 H new ATOM 0 HA THR A 19 20.990 38.087 22.182 1.00 0.00 H new ATOM 0 HB THR A 19 22.728 36.720 24.241 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.569 36.155 24.612 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.512 38.870 25.471 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.289 39.098 23.886 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.581 39.544 24.112 1.00 0.00 H new ATOM 346 N PHE A 20 23.916 36.593 21.628 1.00 0.00 N ATOM 347 CA PHE A 20 25.222 36.723 20.960 1.00 0.00 C ATOM 348 C PHE A 20 25.126 37.117 19.471 1.00 0.00 C ATOM 349 O PHE A 20 26.028 37.764 18.942 1.00 0.00 O ATOM 350 CB PHE A 20 25.995 35.407 21.146 1.00 0.00 C ATOM 351 CG PHE A 20 27.492 35.513 20.915 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.315 36.080 21.907 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.071 35.027 19.727 1.00 0.00 C ATOM 354 CE1 PHE A 20 29.705 36.169 21.711 1.00 0.00 C ATOM 355 CE2 PHE A 20 29.462 35.108 19.534 1.00 0.00 C ATOM 356 CZ PHE A 20 30.280 35.680 20.525 1.00 0.00 C ATOM 0 H PHE A 20 23.761 35.668 22.030 1.00 0.00 H new ATOM 0 HA PHE A 20 25.757 37.549 21.428 1.00 0.00 H new ATOM 0 HB2 PHE A 20 25.822 35.040 22.158 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.587 34.662 20.463 1.00 0.00 H new ATOM 0 HD1 PHE A 20 27.877 36.448 22.823 1.00 0.00 H new ATOM 0 HD2 PHE A 20 27.446 34.591 18.962 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.330 36.613 22.471 1.00 0.00 H new ATOM 0 HE2 PHE A 20 29.903 34.730 18.623 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.348 35.743 20.375 1.00 0.00 H new ATOM 366 N GLN A 21 24.012 36.803 18.796 1.00 0.00 N ATOM 367 CA GLN A 21 23.707 37.264 17.431 1.00 0.00 C ATOM 368 C GLN A 21 23.428 38.782 17.313 1.00 0.00 C ATOM 369 O GLN A 21 23.552 39.342 16.219 1.00 0.00 O ATOM 370 CB GLN A 21 22.495 36.471 16.903 1.00 0.00 C ATOM 371 CG GLN A 21 22.790 34.986 16.627 1.00 0.00 C ATOM 372 CD GLN A 21 23.814 34.796 15.519 1.00 0.00 C ATOM 373 OE1 GLN A 21 24.975 34.472 15.749 1.00 0.00 O ATOM 374 NE2 GLN A 21 23.442 35.021 14.284 1.00 0.00 N ATOM 0 H GLN A 21 23.282 36.210 19.190 1.00 0.00 H new ATOM 0 HA GLN A 21 24.600 37.084 16.833 1.00 0.00 H new ATOM 0 HB2 GLN A 21 21.684 36.541 17.628 1.00 0.00 H new ATOM 0 HB3 GLN A 21 22.141 36.937 15.984 1.00 0.00 H new ATOM 0 HG2 GLN A 21 23.154 34.515 17.540 1.00 0.00 H new ATOM 0 HG3 GLN A 21 21.865 34.479 16.354 1.00 0.00 H new ATOM 0 HE21 GLN A 21 22.479 35.291 14.082 1.00 0.00 H new ATOM 0 HE22 GLN A 21 24.115 34.926 13.523 1.00 0.00 H new ATOM 383 N ARG A 22 23.054 39.460 18.409 1.00 0.00 N ATOM 384 CA ARG A 22 22.650 40.884 18.445 1.00 0.00 C ATOM 385 C ARG A 22 23.463 41.770 19.399 1.00 0.00 C ATOM 386 O ARG A 22 23.435 42.988 19.240 1.00 0.00 O ATOM 387 CB ARG A 22 21.136 41.000 18.724 1.00 0.00 C ATOM 388 CG ARG A 22 20.674 40.345 20.040 1.00 0.00 C ATOM 389 CD ARG A 22 19.194 40.615 20.336 1.00 0.00 C ATOM 390 NE ARG A 22 18.962 42.006 20.763 1.00 0.00 N ATOM 391 CZ ARG A 22 18.740 42.466 21.981 1.00 0.00 C ATOM 392 NH1 ARG A 22 18.691 41.724 23.050 1.00 0.00 N ATOM 393 NH2 ARG A 22 18.574 43.745 22.129 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.022 39.021 19.329 1.00 0.00 H new ATOM 0 HA ARG A 22 22.877 41.278 17.454 1.00 0.00 H new ATOM 0 HB2 ARG A 22 20.863 42.055 18.743 1.00 0.00 H new ATOM 0 HB3 ARG A 22 20.592 40.545 17.896 1.00 0.00 H new ATOM 0 HG2 ARG A 22 20.841 39.269 19.986 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.281 40.721 20.863 1.00 0.00 H new ATOM 0 HD2 ARG A 22 18.602 40.406 19.445 1.00 0.00 H new ATOM 0 HD3 ARG A 22 18.850 39.934 21.115 1.00 0.00 H new ATOM 0 HE ARG A 22 18.974 42.705 20.021 1.00 0.00 H new ATOM 0 HH11 ARG A 22 18.829 40.716 22.978 1.00 0.00 H new ATOM 0 HH12 ARG A 22 18.515 42.151 23.959 1.00 0.00 H new ATOM 0 HH21 ARG A 22 18.617 44.362 21.318 1.00 0.00 H new ATOM 0 HH22 ARG A 22 18.401 44.133 23.056 1.00 0.00 H new ATOM 407 N ASN A 23 24.176 41.194 20.369 1.00 0.00 N ATOM 408 CA ASN A 23 25.019 41.910 21.329 1.00 0.00 C ATOM 409 C ASN A 23 26.119 40.982 21.881 1.00 0.00 C ATOM 410 O ASN A 23 25.829 39.863 22.302 1.00 0.00 O ATOM 411 CB ASN A 23 24.111 42.434 22.459 1.00 0.00 C ATOM 412 CG ASN A 23 24.800 43.388 23.417 1.00 0.00 C ATOM 413 OD1 ASN A 23 26.005 43.601 23.407 1.00 0.00 O ATOM 414 ND2 ASN A 23 24.047 44.027 24.271 1.00 0.00 N ATOM 0 H ASN A 23 24.183 40.184 20.513 1.00 0.00 H new ATOM 0 HA ASN A 23 25.521 42.747 20.844 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.252 42.939 22.016 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.725 41.585 23.024 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.465 44.695 24.919 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.041 43.859 24.290 1.00 0.00 H new ATOM 421 N ARG A 24 27.373 41.451 21.913 1.00 0.00 N ATOM 422 CA ARG A 24 28.558 40.721 22.404 1.00 0.00 C ATOM 423 C ARG A 24 29.073 41.249 23.753 1.00 0.00 C ATOM 424 O ARG A 24 29.895 40.580 24.381 1.00 0.00 O ATOM 425 CB ARG A 24 29.658 40.751 21.323 1.00 0.00 C ATOM 426 CG ARG A 24 29.220 40.080 20.006 1.00 0.00 C ATOM 427 CD ARG A 24 30.252 40.266 18.885 1.00 0.00 C ATOM 428 NE ARG A 24 31.459 39.439 19.066 1.00 0.00 N ATOM 429 CZ ARG A 24 31.736 38.293 18.469 1.00 0.00 C ATOM 430 NH1 ARG A 24 30.909 37.633 17.717 1.00 0.00 N ATOM 431 NH2 ARG A 24 32.904 37.755 18.627 1.00 0.00 N1+ ATOM 0 H ARG A 24 27.604 42.389 21.584 1.00 0.00 H new ATOM 0 HA ARG A 24 28.263 39.689 22.592 1.00 0.00 H new ATOM 0 HB2 ARG A 24 29.936 41.786 21.123 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.548 40.249 21.703 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.062 39.015 20.178 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.264 40.497 19.689 1.00 0.00 H new ATOM 0 HD2 ARG A 24 29.790 40.019 17.929 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.542 41.316 18.837 1.00 0.00 H new ATOM 0 HE ARG A 24 32.156 39.789 19.723 1.00 0.00 H new ATOM 0 HH11 ARG A 24 29.969 37.994 17.553 1.00 0.00 H new ATOM 0 HH12 ARG A 24 31.199 36.753 17.290 1.00 0.00 H new ATOM 0 HH21 ARG A 24 33.603 38.216 19.209 1.00 0.00 H new ATOM 0 HH22 ARG A 24 33.124 36.871 18.169 1.00 0.00 H new ATOM 445 N TYR A 25 28.575 42.398 24.220 1.00 0.00 N ATOM 446 CA TYR A 25 28.995 43.080 25.457 1.00 0.00 C ATOM 447 C TYR A 25 27.790 43.578 26.304 1.00 0.00 C ATOM 448 O TYR A 25 27.728 44.771 26.636 1.00 0.00 O ATOM 449 CB TYR A 25 29.968 44.220 25.088 1.00 0.00 C ATOM 450 CG TYR A 25 31.079 43.835 24.126 1.00 0.00 C ATOM 451 CD1 TYR A 25 32.175 43.073 24.577 1.00 0.00 C ATOM 452 CD2 TYR A 25 30.994 44.205 22.770 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.188 42.688 23.676 1.00 0.00 C ATOM 454 CE2 TYR A 25 31.999 43.814 21.866 1.00 0.00 C ATOM 455 CZ TYR A 25 33.098 43.054 22.315 1.00 0.00 C ATOM 456 OH TYR A 25 34.048 42.666 21.428 1.00 0.00 O ATOM 0 H TYR A 25 27.837 42.903 23.729 1.00 0.00 H new ATOM 0 HA TYR A 25 29.511 42.365 26.098 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.396 45.037 24.649 1.00 0.00 H new ATOM 0 HB3 TYR A 25 30.418 44.603 26.004 1.00 0.00 H new ATOM 0 HD1 TYR A 25 32.239 42.783 25.615 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.155 44.790 22.423 1.00 0.00 H new ATOM 0 HE1 TYR A 25 34.033 42.113 24.026 1.00 0.00 H new ATOM 0 HE2 TYR A 25 31.928 44.097 20.826 1.00 0.00 H new ATOM 0 HH TYR A 25 33.823 43.007 20.537 1.00 0.00 H new ATOM 466 N PRO A 26 26.799 42.715 26.620 1.00 0.00 N ATOM 467 CA PRO A 26 25.543 43.119 27.262 1.00 0.00 C ATOM 468 C PRO A 26 25.719 43.656 28.688 1.00 0.00 C ATOM 469 O PRO A 26 26.507 43.129 29.473 1.00 0.00 O ATOM 470 CB PRO A 26 24.648 41.873 27.240 1.00 0.00 C ATOM 471 CG PRO A 26 25.651 40.721 27.237 1.00 0.00 C ATOM 472 CD PRO A 26 26.787 41.276 26.385 1.00 0.00 C ATOM 0 HA PRO A 26 25.103 43.956 26.720 1.00 0.00 H new ATOM 0 HB2 PRO A 26 23.992 41.833 28.110 1.00 0.00 H new ATOM 0 HB3 PRO A 26 24.009 41.852 26.357 1.00 0.00 H new ATOM 0 HG2 PRO A 26 25.984 40.470 28.244 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.226 39.814 26.807 1.00 0.00 H new ATOM 0 HD2 PRO A 26 27.740 40.827 26.665 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.628 41.054 25.330 1.00 0.00 H new ATOM 480 N ASP A 27 24.929 44.672 29.036 1.00 0.00 N ATOM 481 CA ASP A 27 24.911 45.335 30.349 1.00 0.00 C ATOM 482 C ASP A 27 24.341 44.445 31.472 1.00 0.00 C ATOM 483 O ASP A 27 23.550 43.540 31.204 1.00 0.00 O ATOM 484 CB ASP A 27 24.075 46.617 30.205 1.00 0.00 C ATOM 485 CG ASP A 27 23.953 47.383 31.519 1.00 0.00 C ATOM 486 OD1 ASP A 27 24.918 48.090 31.889 1.00 0.00 O ATOM 487 OD2 ASP A 27 22.893 47.275 32.183 1.00 0.00 O ATOM 0 H ASP A 27 24.254 45.076 28.386 1.00 0.00 H new ATOM 0 HA ASP A 27 25.937 45.556 30.643 1.00 0.00 H new ATOM 0 HB2 ASP A 27 24.530 47.262 29.453 1.00 0.00 H new ATOM 0 HB3 ASP A 27 23.079 46.359 29.844 1.00 0.00 H new ATOM 492 N MET A 28 24.677 44.734 32.739 1.00 0.00 N ATOM 493 CA MET A 28 24.129 44.050 33.926 1.00 0.00 C ATOM 494 C MET A 28 22.604 43.842 33.880 1.00 0.00 C ATOM 495 O MET A 28 22.127 42.768 34.238 1.00 0.00 O ATOM 496 CB MET A 28 24.521 44.814 35.209 1.00 0.00 C ATOM 497 CG MET A 28 23.737 46.113 35.454 1.00 0.00 C ATOM 498 SD MET A 28 24.280 47.109 36.866 1.00 0.00 S ATOM 499 CE MET A 28 25.622 48.037 36.076 1.00 0.00 C ATOM 0 H MET A 28 25.350 45.463 32.974 1.00 0.00 H new ATOM 0 HA MET A 28 24.571 43.054 33.930 1.00 0.00 H new ATOM 0 HB2 MET A 28 24.379 44.154 36.065 1.00 0.00 H new ATOM 0 HB3 MET A 28 25.584 45.052 35.163 1.00 0.00 H new ATOM 0 HG2 MET A 28 23.799 46.727 34.556 1.00 0.00 H new ATOM 0 HG3 MET A 28 22.686 45.860 35.595 1.00 0.00 H new ATOM 0 HE1 MET A 28 26.077 48.709 36.804 1.00 0.00 H new ATOM 0 HE2 MET A 28 26.374 47.342 35.703 1.00 0.00 H new ATOM 0 HE3 MET A 28 25.222 48.619 35.246 1.00 0.00 H new ATOM 509 N SER A 29 21.847 44.835 33.395 1.00 0.00 N ATOM 510 CA SER A 29 20.381 44.797 33.302 1.00 0.00 C ATOM 511 C SER A 29 19.871 43.749 32.309 1.00 0.00 C ATOM 512 O SER A 29 18.869 43.084 32.570 1.00 0.00 O ATOM 513 CB SER A 29 19.848 46.177 32.906 1.00 0.00 C ATOM 514 OG SER A 29 20.399 46.613 31.673 1.00 0.00 O ATOM 0 H SER A 29 22.246 45.707 33.048 1.00 0.00 H new ATOM 0 HA SER A 29 20.011 44.514 34.287 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.761 46.140 32.827 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.086 46.898 33.688 1.00 0.00 H new ATOM 0 HG SER A 29 21.282 47.008 31.831 1.00 0.00 H new ATOM 520 N THR A 30 20.599 43.562 31.206 1.00 0.00 N ATOM 521 CA THR A 30 20.362 42.531 30.191 1.00 0.00 C ATOM 522 C THR A 30 20.851 41.165 30.681 1.00 0.00 C ATOM 523 O THR A 30 20.148 40.167 30.528 1.00 0.00 O ATOM 524 CB THR A 30 21.091 42.917 28.891 1.00 0.00 C ATOM 525 OG1 THR A 30 20.787 44.238 28.497 1.00 0.00 O ATOM 526 CG2 THR A 30 20.757 42.009 27.713 1.00 0.00 C ATOM 0 H THR A 30 21.404 44.149 30.986 1.00 0.00 H new ATOM 0 HA THR A 30 19.291 42.461 30.003 1.00 0.00 H new ATOM 0 HB THR A 30 22.149 42.813 29.133 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.267 44.451 27.670 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.306 42.340 26.831 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.039 40.984 27.952 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.687 42.053 27.512 1.00 0.00 H new ATOM 534 N ARG A 31 22.032 41.100 31.319 1.00 0.00 N ATOM 535 CA ARG A 31 22.605 39.841 31.829 1.00 0.00 C ATOM 536 C ARG A 31 21.770 39.234 32.961 1.00 0.00 C ATOM 537 O ARG A 31 21.608 38.015 32.981 1.00 0.00 O ATOM 538 CB ARG A 31 24.078 40.016 32.250 1.00 0.00 C ATOM 539 CG ARG A 31 25.006 40.409 31.086 1.00 0.00 C ATOM 540 CD ARG A 31 26.504 40.182 31.364 1.00 0.00 C ATOM 541 NE ARG A 31 26.969 40.740 32.648 1.00 0.00 N ATOM 542 CZ ARG A 31 27.409 41.958 32.906 1.00 0.00 C ATOM 543 NH1 ARG A 31 27.447 42.938 32.054 1.00 0.00 N ATOM 544 NH2 ARG A 31 27.835 42.198 34.101 1.00 0.00 N1+ ATOM 0 H ARG A 31 22.616 41.917 31.496 1.00 0.00 H new ATOM 0 HA ARG A 31 22.578 39.132 31.002 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.138 40.779 33.026 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.435 39.085 32.691 1.00 0.00 H new ATOM 0 HG2 ARG A 31 24.722 39.838 30.202 1.00 0.00 H new ATOM 0 HG3 ARG A 31 24.848 41.461 30.850 1.00 0.00 H new ATOM 0 HD2 ARG A 31 26.707 39.111 31.351 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.084 40.627 30.555 1.00 0.00 H new ATOM 0 HE ARG A 31 26.948 40.100 33.442 1.00 0.00 H new ATOM 0 HH11 ARG A 31 27.120 42.796 31.098 1.00 0.00 H new ATOM 0 HH12 ARG A 31 27.804 43.849 32.341 1.00 0.00 H new ATOM 0 HH21 ARG A 31 27.823 41.460 34.805 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.183 43.126 34.341 1.00 0.00 H new ATOM 558 N GLU A 32 21.192 40.042 33.854 1.00 0.00 N ATOM 559 CA GLU A 32 20.292 39.530 34.899 1.00 0.00 C ATOM 560 C GLU A 32 18.949 39.024 34.340 1.00 0.00 C ATOM 561 O GLU A 32 18.424 38.043 34.860 1.00 0.00 O ATOM 562 CB GLU A 32 20.112 40.526 36.063 1.00 0.00 C ATOM 563 CG GLU A 32 19.203 41.727 35.763 1.00 0.00 C ATOM 564 CD GLU A 32 18.953 42.651 36.965 1.00 0.00 C ATOM 565 OE1 GLU A 32 19.309 42.319 38.127 1.00 0.00 O ATOM 566 OE2 GLU A 32 18.312 43.710 36.750 1.00 0.00 O ATOM 0 H GLU A 32 21.329 41.052 33.877 1.00 0.00 H new ATOM 0 HA GLU A 32 20.788 38.655 35.318 1.00 0.00 H new ATOM 0 HB2 GLU A 32 19.706 39.989 36.920 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.094 40.898 36.356 1.00 0.00 H new ATOM 0 HG2 GLU A 32 19.648 42.311 34.958 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.244 41.359 35.398 1.00 0.00 H new ATOM 573 N GLU A 33 18.418 39.612 33.260 1.00 0.00 N ATOM 574 CA GLU A 33 17.186 39.129 32.608 1.00 0.00 C ATOM 575 C GLU A 33 17.418 37.837 31.814 1.00 0.00 C ATOM 576 O GLU A 33 16.639 36.895 31.944 1.00 0.00 O ATOM 577 CB GLU A 33 16.574 40.214 31.708 1.00 0.00 C ATOM 578 CG GLU A 33 15.882 41.312 32.529 1.00 0.00 C ATOM 579 CD GLU A 33 15.133 42.315 31.643 1.00 0.00 C ATOM 580 OE1 GLU A 33 15.610 42.665 30.535 1.00 0.00 O ATOM 581 OE2 GLU A 33 14.029 42.771 32.036 1.00 0.00 O ATOM 0 H GLU A 33 18.826 40.433 32.812 1.00 0.00 H new ATOM 0 HA GLU A 33 16.478 38.899 33.404 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.356 40.659 31.092 1.00 0.00 H new ATOM 0 HB3 GLU A 33 15.853 39.759 31.029 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.182 40.854 33.228 1.00 0.00 H new ATOM 0 HG3 GLU A 33 16.626 41.841 33.124 1.00 0.00 H new ATOM 588 N ILE A 34 18.531 37.722 31.079 1.00 0.00 N ATOM 589 CA ILE A 34 18.938 36.455 30.443 1.00 0.00 C ATOM 590 C ILE A 34 19.086 35.351 31.499 1.00 0.00 C ATOM 591 O ILE A 34 18.661 34.213 31.277 1.00 0.00 O ATOM 592 CB ILE A 34 20.237 36.658 29.631 1.00 0.00 C ATOM 593 CG1 ILE A 34 19.956 37.575 28.419 1.00 0.00 C ATOM 594 CG2 ILE A 34 20.828 35.321 29.139 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.230 38.157 27.801 1.00 0.00 C ATOM 0 H ILE A 34 19.173 38.496 30.907 1.00 0.00 H new ATOM 0 HA ILE A 34 18.162 36.137 29.746 1.00 0.00 H new ATOM 0 HB ILE A 34 20.969 37.122 30.292 1.00 0.00 H new ATOM 0 HG12 ILE A 34 19.416 37.009 27.660 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.305 38.391 28.731 1.00 0.00 H new ATOM 0 HG21 ILE A 34 21.740 35.512 28.573 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.059 34.688 29.996 1.00 0.00 H new ATOM 0 HG23 ILE A 34 20.104 34.816 28.500 1.00 0.00 H new ATOM 0 HD11 ILE A 34 20.967 38.792 26.955 1.00 0.00 H new ATOM 0 HD12 ILE A 34 21.759 38.749 28.548 1.00 0.00 H new ATOM 0 HD13 ILE A 34 21.872 37.345 27.460 1.00 0.00 H new ATOM 607 N ALA A 35 19.629 35.688 32.671 1.00 0.00 N ATOM 608 CA ALA A 35 19.696 34.792 33.818 1.00 0.00 C ATOM 609 C ALA A 35 18.302 34.433 34.389 1.00 0.00 C ATOM 610 O ALA A 35 18.090 33.266 34.717 1.00 0.00 O ATOM 611 CB ALA A 35 20.647 35.421 34.841 1.00 0.00 C ATOM 0 H ALA A 35 20.039 36.605 32.848 1.00 0.00 H new ATOM 0 HA ALA A 35 20.093 33.824 33.514 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.721 34.774 35.715 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.634 35.541 34.394 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.264 36.396 35.142 1.00 0.00 H new ATOM 617 N VAL A 36 17.320 35.351 34.407 1.00 0.00 N ATOM 618 CA VAL A 36 15.915 35.045 34.765 1.00 0.00 C ATOM 619 C VAL A 36 15.315 34.022 33.793 1.00 0.00 C ATOM 620 O VAL A 36 14.748 33.016 34.238 1.00 0.00 O ATOM 621 CB VAL A 36 15.026 36.315 34.837 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.524 36.012 34.953 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.355 37.187 36.055 1.00 0.00 C ATOM 0 H VAL A 36 17.474 36.332 34.173 1.00 0.00 H new ATOM 0 HA VAL A 36 15.934 34.613 35.766 1.00 0.00 H new ATOM 0 HB VAL A 36 15.243 36.825 33.898 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.967 36.948 34.998 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.200 35.439 34.084 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.338 35.435 35.859 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.707 38.063 36.061 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.197 36.612 36.967 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.396 37.506 36.003 1.00 0.00 H new ATOM 633 N TRP A 37 15.453 34.227 32.477 1.00 0.00 N ATOM 634 CA TRP A 37 14.883 33.326 31.462 1.00 0.00 C ATOM 635 C TRP A 37 15.514 31.923 31.523 1.00 0.00 C ATOM 636 O TRP A 37 14.806 30.917 31.515 1.00 0.00 O ATOM 637 CB TRP A 37 15.045 33.933 30.055 1.00 0.00 C ATOM 638 CG TRP A 37 14.686 35.383 29.863 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.376 36.241 29.075 1.00 0.00 C ATOM 640 CD2 TRP A 37 13.606 36.184 30.453 1.00 0.00 C ATOM 641 NE1 TRP A 37 14.848 37.510 29.178 1.00 0.00 N ATOM 642 CE2 TRP A 37 13.755 37.536 30.012 1.00 0.00 C ATOM 643 CE3 TRP A 37 12.519 35.920 31.318 1.00 0.00 C ATOM 644 CZ2 TRP A 37 12.895 38.567 30.421 1.00 0.00 C ATOM 645 CZ3 TRP A 37 11.651 36.948 31.738 1.00 0.00 C ATOM 646 CH2 TRP A 37 11.842 38.270 31.300 1.00 0.00 C ATOM 0 H TRP A 37 15.961 35.019 32.085 1.00 0.00 H new ATOM 0 HA TRP A 37 13.821 33.214 31.679 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.085 33.804 29.754 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.438 33.345 29.366 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.218 35.970 28.455 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.221 38.328 28.696 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.351 34.911 31.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.042 39.576 30.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.831 36.718 32.403 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.181 39.054 31.639 1.00 0.00 H new ATOM 657 N THR A 38 16.844 31.850 31.640 1.00 0.00 N ATOM 658 CA THR A 38 17.625 30.593 31.613 1.00 0.00 C ATOM 659 C THR A 38 17.808 29.917 32.979 1.00 0.00 C ATOM 660 O THR A 38 18.349 28.812 33.053 1.00 0.00 O ATOM 661 CB THR A 38 19.001 30.821 30.968 1.00 0.00 C ATOM 662 OG1 THR A 38 19.729 31.794 31.676 1.00 0.00 O ATOM 663 CG2 THR A 38 18.907 31.283 29.516 1.00 0.00 C ATOM 0 H THR A 38 17.428 32.678 31.759 1.00 0.00 H new ATOM 0 HA THR A 38 17.026 29.908 31.013 1.00 0.00 H new ATOM 0 HB THR A 38 19.503 29.854 31.000 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.529 32.682 31.312 1.00 0.00 H new ATOM 0 HG21 THR A 38 19.910 31.427 29.114 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.385 30.528 28.927 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.358 32.224 29.468 1.00 0.00 H new ATOM 671 N ASN A 39 17.373 30.566 34.064 1.00 0.00 N ATOM 672 CA ASN A 39 17.641 30.196 35.459 1.00 0.00 C ATOM 673 C ASN A 39 19.146 30.050 35.799 1.00 0.00 C ATOM 674 O ASN A 39 19.549 29.229 36.631 1.00 0.00 O ATOM 675 CB ASN A 39 16.736 29.023 35.882 1.00 0.00 C ATOM 676 CG ASN A 39 16.515 28.947 37.384 1.00 0.00 C ATOM 677 OD1 ASN A 39 17.086 29.679 38.186 1.00 0.00 O ATOM 678 ND2 ASN A 39 15.649 28.071 37.818 1.00 0.00 N ATOM 0 H ASN A 39 16.797 31.404 33.990 1.00 0.00 H new ATOM 0 HA ASN A 39 17.361 31.036 36.094 1.00 0.00 H new ATOM 0 HB2 ASN A 39 15.771 29.119 35.384 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.180 28.088 35.539 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.452 28.000 38.816 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.169 27.458 37.159 1.00 0.00 H new ATOM 685 N LEU A 40 19.975 30.874 35.154 1.00 0.00 N ATOM 686 CA LEU A 40 21.366 31.163 35.530 1.00 0.00 C ATOM 687 C LEU A 40 21.406 32.286 36.588 1.00 0.00 C ATOM 688 O LEU A 40 20.367 32.757 37.056 1.00 0.00 O ATOM 689 CB LEU A 40 22.155 31.533 34.246 1.00 0.00 C ATOM 690 CG LEU A 40 22.917 30.368 33.590 1.00 0.00 C ATOM 691 CD1 LEU A 40 22.025 29.192 33.210 1.00 0.00 C ATOM 692 CD2 LEU A 40 23.611 30.871 32.322 1.00 0.00 C ATOM 0 H LEU A 40 19.685 31.382 34.318 1.00 0.00 H new ATOM 0 HA LEU A 40 21.834 30.289 35.982 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.459 31.948 33.517 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.867 32.321 34.490 1.00 0.00 H new ATOM 0 HG LEU A 40 23.631 30.010 34.332 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.630 28.409 32.753 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.539 28.800 34.104 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.267 29.525 32.501 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.152 30.049 31.853 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.865 31.257 31.627 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.311 31.666 32.581 1.00 0.00 H new ATOM 704 N THR A 41 22.610 32.744 36.930 1.00 0.00 N ATOM 705 CA THR A 41 22.867 34.045 37.571 1.00 0.00 C ATOM 706 C THR A 41 23.668 34.953 36.629 1.00 0.00 C ATOM 707 O THR A 41 24.242 34.483 35.642 1.00 0.00 O ATOM 708 CB THR A 41 23.588 33.879 38.916 1.00 0.00 C ATOM 709 OG1 THR A 41 24.881 33.348 38.735 1.00 0.00 O ATOM 710 CG2 THR A 41 22.819 32.951 39.856 1.00 0.00 C ATOM 0 H THR A 41 23.462 32.208 36.766 1.00 0.00 H new ATOM 0 HA THR A 41 21.905 34.515 37.775 1.00 0.00 H new ATOM 0 HB THR A 41 23.651 34.873 39.358 1.00 0.00 H new ATOM 0 HG1 THR A 41 25.321 33.253 39.606 1.00 0.00 H new ATOM 0 HG21 THR A 41 23.360 32.858 40.798 1.00 0.00 H new ATOM 0 HG22 THR A 41 21.829 33.365 40.046 1.00 0.00 H new ATOM 0 HG23 THR A 41 22.720 31.968 39.396 1.00 0.00 H new ATOM 718 N GLU A 42 23.725 36.257 36.913 1.00 0.00 N ATOM 719 CA GLU A 42 24.463 37.243 36.106 1.00 0.00 C ATOM 720 C GLU A 42 25.929 36.835 35.900 1.00 0.00 C ATOM 721 O GLU A 42 26.422 36.889 34.772 1.00 0.00 O ATOM 722 CB GLU A 42 24.345 38.626 36.773 1.00 0.00 C ATOM 723 CG GLU A 42 25.069 39.759 36.025 1.00 0.00 C ATOM 724 CD GLU A 42 26.574 39.841 36.317 1.00 0.00 C ATOM 725 OE1 GLU A 42 26.972 39.994 37.495 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.391 39.860 35.368 1.00 0.00 O ATOM 0 H GLU A 42 23.255 36.667 37.720 1.00 0.00 H new ATOM 0 HA GLU A 42 24.020 37.287 35.111 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.290 38.883 36.863 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.745 38.563 37.785 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.925 39.623 34.953 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.606 40.709 36.291 1.00 0.00 H new ATOM 733 N ALA A 43 26.597 36.351 36.952 1.00 0.00 N ATOM 734 CA ALA A 43 27.961 35.829 36.880 1.00 0.00 C ATOM 735 C ALA A 43 28.090 34.676 35.867 1.00 0.00 C ATOM 736 O ALA A 43 28.962 34.708 35.001 1.00 0.00 O ATOM 737 CB ALA A 43 28.376 35.388 38.288 1.00 0.00 C ATOM 0 H ALA A 43 26.198 36.311 37.890 1.00 0.00 H new ATOM 0 HA ALA A 43 28.628 36.613 36.522 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.392 34.994 38.261 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.336 36.243 38.964 1.00 0.00 H new ATOM 0 HB3 ALA A 43 27.696 34.613 38.642 1.00 0.00 H new ATOM 743 N ARG A 44 27.176 33.695 35.896 1.00 0.00 N ATOM 744 CA ARG A 44 27.175 32.559 34.953 1.00 0.00 C ATOM 745 C ARG A 44 26.970 33.007 33.501 1.00 0.00 C ATOM 746 O ARG A 44 27.621 32.473 32.603 1.00 0.00 O ATOM 747 CB ARG A 44 26.114 31.527 35.377 1.00 0.00 C ATOM 748 CG ARG A 44 26.393 30.850 36.733 1.00 0.00 C ATOM 749 CD ARG A 44 27.686 30.025 36.760 1.00 0.00 C ATOM 750 NE ARG A 44 27.655 28.953 35.750 1.00 0.00 N ATOM 751 CZ ARG A 44 28.615 28.593 34.923 1.00 0.00 C ATOM 752 NH1 ARG A 44 29.820 29.080 34.922 1.00 0.00 N ATOM 753 NH2 ARG A 44 28.355 27.697 34.028 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.414 33.664 36.574 1.00 0.00 H new ATOM 0 HA ARG A 44 28.159 32.091 34.992 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.143 32.020 35.423 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.045 30.758 34.608 1.00 0.00 H new ATOM 0 HG2 ARG A 44 26.446 31.616 37.507 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.554 30.201 36.984 1.00 0.00 H new ATOM 0 HD2 ARG A 44 28.540 30.677 36.576 1.00 0.00 H new ATOM 0 HD3 ARG A 44 27.823 29.591 37.751 1.00 0.00 H new ATOM 0 HE ARG A 44 26.785 28.426 35.683 1.00 0.00 H new ATOM 0 HH11 ARG A 44 30.081 29.798 35.598 1.00 0.00 H new ATOM 0 HH12 ARG A 44 30.505 28.744 34.245 1.00 0.00 H new ATOM 0 HH21 ARG A 44 27.423 27.286 33.974 1.00 0.00 H new ATOM 0 HH22 ARG A 44 29.082 27.401 33.376 1.00 0.00 H new ATOM 767 N VAL A 45 26.136 34.026 33.268 1.00 0.00 N ATOM 768 CA VAL A 45 25.985 34.659 31.943 1.00 0.00 C ATOM 769 C VAL A 45 27.282 35.370 31.530 1.00 0.00 C ATOM 770 O VAL A 45 27.749 35.176 30.409 1.00 0.00 O ATOM 771 CB VAL A 45 24.770 35.613 31.908 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.624 36.328 30.558 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.464 34.846 32.157 1.00 0.00 C ATOM 0 H VAL A 45 25.544 34.439 33.989 1.00 0.00 H new ATOM 0 HA VAL A 45 25.791 33.874 31.212 1.00 0.00 H new ATOM 0 HB VAL A 45 24.950 36.348 32.692 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.755 36.986 30.587 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.519 36.917 30.360 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.493 35.589 29.767 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.624 35.539 32.127 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.335 34.087 31.386 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.504 34.366 33.135 1.00 0.00 H new ATOM 783 N ARG A 46 27.913 36.136 32.432 1.00 0.00 N ATOM 784 CA ARG A 46 29.186 36.840 32.181 1.00 0.00 C ATOM 785 C ARG A 46 30.313 35.871 31.797 1.00 0.00 C ATOM 786 O ARG A 46 31.011 36.110 30.811 1.00 0.00 O ATOM 787 CB ARG A 46 29.555 37.674 33.425 1.00 0.00 C ATOM 788 CG ARG A 46 30.493 38.846 33.090 1.00 0.00 C ATOM 789 CD ARG A 46 31.174 39.449 34.328 1.00 0.00 C ATOM 790 NE ARG A 46 30.232 39.896 35.373 1.00 0.00 N ATOM 791 CZ ARG A 46 30.553 40.575 36.461 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.760 41.017 36.684 1.00 0.00 N1+ ATOM 793 NH2 ARG A 46 29.650 40.816 37.361 1.00 0.00 N ATOM 0 H ARG A 46 27.550 36.288 33.373 1.00 0.00 H new ATOM 0 HA ARG A 46 29.056 37.506 31.328 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.644 38.061 33.883 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.033 37.029 34.162 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.258 38.503 32.393 1.00 0.00 H new ATOM 0 HG3 ARG A 46 29.924 39.624 32.581 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.850 38.708 34.755 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.785 40.296 34.017 1.00 0.00 H new ATOM 0 HE ARG A 46 29.248 39.661 35.244 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.501 40.843 36.005 1.00 0.00 H new ATOM 0 HH12 ARG A 46 31.963 41.537 37.538 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.696 40.482 37.228 1.00 0.00 H new ATOM 0 HH22 ARG A 46 29.895 41.340 38.201 1.00 0.00 H new ATOM 807 N VAL A 47 30.443 34.750 32.515 1.00 0.00 N ATOM 808 CA VAL A 47 31.428 33.685 32.242 1.00 0.00 C ATOM 809 C VAL A 47 31.203 33.038 30.875 1.00 0.00 C ATOM 810 O VAL A 47 32.163 32.877 30.117 1.00 0.00 O ATOM 811 CB VAL A 47 31.430 32.637 33.376 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.285 31.402 33.056 1.00 0.00 C ATOM 813 CG2 VAL A 47 31.999 33.276 34.647 1.00 0.00 C ATOM 0 H VAL A 47 29.854 34.548 33.323 1.00 0.00 H new ATOM 0 HA VAL A 47 32.415 34.147 32.211 1.00 0.00 H new ATOM 0 HB VAL A 47 30.397 32.312 33.502 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.244 30.705 33.893 1.00 0.00 H new ATOM 0 HG12 VAL A 47 31.901 30.916 32.159 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.318 31.708 32.889 1.00 0.00 H new ATOM 0 HG21 VAL A 47 32.004 32.542 35.453 1.00 0.00 H new ATOM 0 HG22 VAL A 47 33.018 33.615 34.459 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.381 34.126 34.935 1.00 0.00 H new ATOM 823 N TRP A 48 29.952 32.730 30.507 1.00 0.00 N ATOM 824 CA TRP A 48 29.649 32.230 29.162 1.00 0.00 C ATOM 825 C TRP A 48 30.049 33.246 28.082 1.00 0.00 C ATOM 826 O TRP A 48 30.675 32.863 27.093 1.00 0.00 O ATOM 827 CB TRP A 48 28.168 31.848 29.043 1.00 0.00 C ATOM 828 CG TRP A 48 27.805 31.179 27.748 1.00 0.00 C ATOM 829 CD1 TRP A 48 27.794 29.844 27.532 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.410 31.786 26.475 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.440 29.585 26.222 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.143 30.742 25.539 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.251 33.110 26.011 1.00 0.00 C ATOM 834 CZ2 TRP A 48 26.729 30.993 24.222 1.00 0.00 C ATOM 835 CZ3 TRP A 48 26.845 33.377 24.689 1.00 0.00 C ATOM 836 CH2 TRP A 48 26.578 32.323 23.796 1.00 0.00 C ATOM 0 H TRP A 48 29.140 32.818 31.118 1.00 0.00 H new ATOM 0 HA TRP A 48 30.244 31.331 28.999 1.00 0.00 H new ATOM 0 HB2 TRP A 48 27.909 31.183 29.867 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.563 32.747 29.156 1.00 0.00 H new ATOM 0 HD1 TRP A 48 28.027 29.093 28.272 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.403 28.652 25.812 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.444 33.934 26.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 26.529 30.175 23.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 26.738 34.399 24.358 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.258 32.536 22.787 1.00 0.00 H new ATOM 847 N PHE A 49 29.760 34.537 28.286 1.00 0.00 N ATOM 848 CA PHE A 49 30.089 35.597 27.326 1.00 0.00 C ATOM 849 C PHE A 49 31.600 35.792 27.126 1.00 0.00 C ATOM 850 O PHE A 49 32.043 35.798 25.972 1.00 0.00 O ATOM 851 CB PHE A 49 29.374 36.906 27.703 1.00 0.00 C ATOM 852 CG PHE A 49 28.088 37.108 26.923 1.00 0.00 C ATOM 853 CD1 PHE A 49 26.880 36.534 27.363 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.116 37.822 25.710 1.00 0.00 C ATOM 855 CE1 PHE A 49 25.712 36.656 26.588 1.00 0.00 C ATOM 856 CE2 PHE A 49 26.947 37.950 24.942 1.00 0.00 C ATOM 857 CZ PHE A 49 25.749 37.359 25.373 1.00 0.00 C ATOM 0 H PHE A 49 29.290 34.877 29.125 1.00 0.00 H new ATOM 0 HA PHE A 49 29.717 35.274 26.354 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.152 36.901 28.770 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.042 37.747 27.521 1.00 0.00 H new ATOM 0 HD1 PHE A 49 26.850 35.998 28.300 1.00 0.00 H new ATOM 0 HD2 PHE A 49 29.037 38.272 25.370 1.00 0.00 H new ATOM 0 HE1 PHE A 49 24.789 36.210 26.927 1.00 0.00 H new ATOM 0 HE2 PHE A 49 26.970 38.505 24.016 1.00 0.00 H new ATOM 0 HZ PHE A 49 24.857 37.445 24.771 1.00 0.00 H new ATOM 867 N LYS A 50 32.418 35.877 28.193 1.00 0.00 N ATOM 868 CA LYS A 50 33.880 35.981 28.009 1.00 0.00 C ATOM 869 C LYS A 50 34.468 34.746 27.326 1.00 0.00 C ATOM 870 O LYS A 50 35.275 34.909 26.416 1.00 0.00 O ATOM 871 CB LYS A 50 34.653 36.393 29.281 1.00 0.00 C ATOM 872 CG LYS A 50 34.529 35.473 30.507 1.00 0.00 C ATOM 873 CD LYS A 50 35.657 35.675 31.539 1.00 0.00 C ATOM 874 CE LYS A 50 35.873 37.136 31.968 1.00 0.00 C ATOM 875 NZ LYS A 50 36.877 37.233 33.055 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.105 35.876 29.164 1.00 0.00 H new ATOM 0 HA LYS A 50 34.023 36.817 27.324 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.709 36.473 29.024 1.00 0.00 H new ATOM 0 HB3 LYS A 50 34.320 37.389 29.571 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.568 35.651 30.990 1.00 0.00 H new ATOM 0 HG3 LYS A 50 34.532 34.435 30.175 1.00 0.00 H new ATOM 0 HD2 LYS A 50 35.434 35.079 32.424 1.00 0.00 H new ATOM 0 HD3 LYS A 50 36.588 35.291 31.122 1.00 0.00 H new ATOM 0 HE2 LYS A 50 36.202 37.724 31.112 1.00 0.00 H new ATOM 0 HE3 LYS A 50 34.928 37.563 32.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 37.002 38.230 33.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 36.549 36.690 33.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 37.784 36.847 32.725 1.00 0.00 H new ATOM 889 N ASN A 51 34.006 33.534 27.652 1.00 0.00 N ATOM 890 CA ASN A 51 34.477 32.314 26.984 1.00 0.00 C ATOM 891 C ASN A 51 34.033 32.233 25.503 1.00 0.00 C ATOM 892 O ASN A 51 34.830 31.822 24.657 1.00 0.00 O ATOM 893 CB ASN A 51 34.073 31.086 27.823 1.00 0.00 C ATOM 894 CG ASN A 51 34.925 30.907 29.079 1.00 0.00 C ATOM 895 OD1 ASN A 51 36.096 31.255 29.137 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.370 30.323 30.113 1.00 0.00 N ATOM 0 H ASN A 51 33.305 33.371 28.375 1.00 0.00 H new ATOM 0 HA ASN A 51 35.565 32.337 26.931 1.00 0.00 H new ATOM 0 HB2 ASN A 51 33.026 31.180 28.112 1.00 0.00 H new ATOM 0 HB3 ASN A 51 34.154 30.191 27.207 1.00 0.00 H new ATOM 0 HD21 ASN A 51 34.914 30.161 30.960 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.394 30.031 30.070 1.00 0.00 H new ATOM 903 N ARG A 52 32.826 32.707 25.144 1.00 0.00 N ATOM 904 CA ARG A 52 32.344 32.737 23.743 1.00 0.00 C ATOM 905 C ARG A 52 33.158 33.670 22.843 1.00 0.00 C ATOM 906 O ARG A 52 33.394 33.350 21.676 1.00 0.00 O ATOM 907 CB ARG A 52 30.850 33.124 23.698 1.00 0.00 C ATOM 908 CG ARG A 52 30.086 32.530 22.495 1.00 0.00 C ATOM 909 CD ARG A 52 30.058 30.989 22.455 1.00 0.00 C ATOM 910 NE ARG A 52 29.795 30.420 23.792 1.00 0.00 N ATOM 911 CZ ARG A 52 30.611 29.651 24.490 1.00 0.00 C ATOM 912 NH1 ARG A 52 31.562 28.950 23.955 1.00 0.00 N1+ ATOM 913 NH2 ARG A 52 30.512 29.568 25.779 1.00 0.00 N ATOM 0 H ARG A 52 32.154 33.081 25.814 1.00 0.00 H new ATOM 0 HA ARG A 52 32.477 31.729 23.349 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.371 32.793 24.619 1.00 0.00 H new ATOM 0 HB3 ARG A 52 30.767 34.210 23.668 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.061 32.899 22.513 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.541 32.897 21.575 1.00 0.00 H new ATOM 0 HD2 ARG A 52 29.289 30.656 21.758 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.011 30.616 22.080 1.00 0.00 H new ATOM 0 HE ARG A 52 28.895 30.643 24.218 1.00 0.00 H new ATOM 0 HH11 ARG A 52 31.709 28.976 22.946 1.00 0.00 H new ATOM 0 HH12 ARG A 52 32.163 28.373 24.543 1.00 0.00 H new ATOM 0 HH21 ARG A 52 29.795 30.102 26.271 1.00 0.00 H new ATOM 0 HH22 ARG A 52 31.151 28.969 26.302 1.00 0.00 H new