USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 336 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 29 GLN : amide:sc= -1.73! C(o=-0.93!,f=-0.67!) USER MOD Set 1.2: A 33 THR OG1 : rot 93:sc= 0.8 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -130:sc= -0.4 (180deg=-1.74!) USER MOD Single : A 23 ASN : amide:sc= 0.138 X(o=0.14,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= -0.744! USER MOD Single : A 39 ASN : amide:sc= -0.0979 K(o=-0.098,f=-1.3!) USER MOD Single : A 40 GLN : amide:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.471 X(o=-0.47,f=-0.0091) USER MOD Single : A 45 MET CE :methyl -149:sc= -8.8! (180deg=-10.6!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -1.61 K(o=-1.6,f=-2.6!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 211 N THR A 16 19.905 -0.564 8.403 1.00 0.00 N ATOM 212 CA THR A 16 18.476 -0.145 8.327 1.00 0.00 C ATOM 213 C THR A 16 18.103 0.201 6.883 1.00 0.00 C ATOM 214 O THR A 16 17.054 -0.172 6.398 1.00 0.00 O ATOM 215 CB THR A 16 18.375 1.091 9.224 1.00 0.00 C ATOM 216 OG1 THR A 16 17.007 1.376 9.481 1.00 0.00 O ATOM 217 CG2 THR A 16 19.024 2.287 8.526 1.00 0.00 C ATOM 0 HA THR A 16 17.796 -0.934 8.648 1.00 0.00 H new ATOM 0 HB THR A 16 18.891 0.900 10.165 1.00 0.00 H new ATOM 0 HG1 THR A 16 16.940 2.166 10.057 1.00 0.00 H new ATOM 0 HG21 THR A 16 18.951 3.166 9.167 1.00 0.00 H new ATOM 0 HG22 THR A 16 20.073 2.068 8.329 1.00 0.00 H new ATOM 0 HG23 THR A 16 18.511 2.481 7.584 1.00 0.00 H new ATOM 225 N GLU A 17 18.952 0.913 6.193 1.00 0.00 N ATOM 226 CA GLU A 17 18.642 1.280 4.784 1.00 0.00 C ATOM 227 C GLU A 17 18.172 0.048 4.006 1.00 0.00 C ATOM 228 O GLU A 17 17.158 0.074 3.337 1.00 0.00 O ATOM 229 CB GLU A 17 19.960 1.804 4.212 1.00 0.00 C ATOM 230 CG GLU A 17 19.810 3.286 3.859 1.00 0.00 C ATOM 231 CD GLU A 17 19.177 4.030 5.035 1.00 0.00 C ATOM 232 OE1 GLU A 17 19.465 3.668 6.164 1.00 0.00 O ATOM 233 OE2 GLU A 17 18.415 4.950 4.788 1.00 0.00 O ATOM 0 H GLU A 17 19.846 1.256 6.545 1.00 0.00 H new ATOM 0 HA GLU A 17 17.845 2.020 4.717 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.762 1.672 4.938 1.00 0.00 H new ATOM 0 HB3 GLU A 17 20.236 1.234 3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.784 3.715 3.626 1.00 0.00 H new ATOM 0 HG3 GLU A 17 19.191 3.398 2.969 1.00 0.00 H new ATOM 240 N ARG A 18 18.901 -1.031 4.090 1.00 0.00 N ATOM 241 CA ARG A 18 18.497 -2.264 3.354 1.00 0.00 C ATOM 242 C ARG A 18 17.174 -2.800 3.907 1.00 0.00 C ATOM 243 O ARG A 18 16.304 -3.218 3.168 1.00 0.00 O ATOM 244 CB ARG A 18 19.627 -3.263 3.604 1.00 0.00 C ATOM 245 CG ARG A 18 19.184 -4.657 3.159 1.00 0.00 C ATOM 246 CD ARG A 18 19.031 -4.683 1.636 1.00 0.00 C ATOM 247 NE ARG A 18 18.815 -6.116 1.296 1.00 0.00 N ATOM 248 CZ ARG A 18 19.670 -7.018 1.696 1.00 0.00 C ATOM 249 NH1 ARG A 18 20.898 -6.994 1.255 1.00 0.00 N ATOM 250 NH2 ARG A 18 19.297 -7.943 2.537 1.00 0.00 N ATOM 0 H ARG A 18 19.759 -1.113 4.636 1.00 0.00 H new ATOM 0 HA ARG A 18 18.345 -2.079 2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 18 20.520 -2.962 3.057 1.00 0.00 H new ATOM 0 HB3 ARG A 18 19.890 -3.274 4.662 1.00 0.00 H new ATOM 0 HG2 ARG A 18 19.916 -5.401 3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 18 18.239 -4.919 3.634 1.00 0.00 H new ATOM 0 HD2 ARG A 18 18.190 -4.069 1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 18 19.920 -4.290 1.143 1.00 0.00 H new ATOM 0 HE ARG A 18 17.999 -6.393 0.750 1.00 0.00 H new ATOM 0 HH11 ARG A 18 21.190 -6.271 0.598 1.00 0.00 H new ATOM 0 HH12 ARG A 18 21.566 -7.699 1.568 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.337 -7.962 2.882 1.00 0.00 H new ATOM 0 HH22 ARG A 18 19.965 -8.648 2.849 1.00 0.00 H new ATOM 264 N MET A 19 17.013 -2.790 5.203 1.00 0.00 N ATOM 265 CA MET A 19 15.744 -3.299 5.795 1.00 0.00 C ATOM 266 C MET A 19 14.566 -2.468 5.288 1.00 0.00 C ATOM 267 O MET A 19 13.560 -2.996 4.858 1.00 0.00 O ATOM 268 CB MET A 19 15.913 -3.132 7.306 1.00 0.00 C ATOM 269 CG MET A 19 15.292 -4.331 8.024 1.00 0.00 C ATOM 270 SD MET A 19 16.245 -5.822 7.644 1.00 0.00 S ATOM 271 CE MET A 19 16.571 -6.325 9.352 1.00 0.00 C ATOM 0 H MET A 19 17.703 -2.453 5.874 1.00 0.00 H new ATOM 0 HA MET A 19 15.544 -4.336 5.525 1.00 0.00 H new ATOM 0 HB2 MET A 19 16.970 -3.052 7.558 1.00 0.00 H new ATOM 0 HB3 MET A 19 15.436 -2.209 7.636 1.00 0.00 H new ATOM 0 HG2 MET A 19 15.281 -4.158 9.100 1.00 0.00 H new ATOM 0 HG3 MET A 19 14.256 -4.459 7.711 1.00 0.00 H new ATOM 0 HE1 MET A 19 17.158 -7.243 9.355 1.00 0.00 H new ATOM 0 HE2 MET A 19 17.125 -5.538 9.864 1.00 0.00 H new ATOM 0 HE3 MET A 19 15.626 -6.497 9.867 1.00 0.00 H new ATOM 281 N MET A 20 14.685 -1.171 5.326 1.00 0.00 N ATOM 282 CA MET A 20 13.573 -0.312 4.834 1.00 0.00 C ATOM 283 C MET A 20 13.317 -0.607 3.355 1.00 0.00 C ATOM 284 O MET A 20 12.199 -0.551 2.882 1.00 0.00 O ATOM 285 CB MET A 20 14.064 1.124 5.020 1.00 0.00 C ATOM 286 CG MET A 20 14.293 1.397 6.508 1.00 0.00 C ATOM 287 SD MET A 20 12.712 1.788 7.299 1.00 0.00 S ATOM 288 CE MET A 20 12.406 0.153 8.012 1.00 0.00 C ATOM 0 H MET A 20 15.502 -0.670 5.675 1.00 0.00 H new ATOM 0 HA MET A 20 12.639 -0.488 5.368 1.00 0.00 H new ATOM 0 HB2 MET A 20 14.989 1.278 4.465 1.00 0.00 H new ATOM 0 HB3 MET A 20 13.331 1.825 4.619 1.00 0.00 H new ATOM 0 HG2 MET A 20 14.744 0.526 6.983 1.00 0.00 H new ATOM 0 HG3 MET A 20 14.990 2.226 6.634 1.00 0.00 H new ATOM 0 HE1 MET A 20 11.397 -0.171 7.759 1.00 0.00 H new ATOM 0 HE2 MET A 20 13.127 -0.559 7.612 1.00 0.00 H new ATOM 0 HE3 MET A 20 12.509 0.204 9.096 1.00 0.00 H new ATOM 298 N ARG A 21 14.350 -0.924 2.624 1.00 0.00 N ATOM 299 CA ARG A 21 14.182 -1.225 1.180 1.00 0.00 C ATOM 300 C ARG A 21 13.277 -2.446 0.991 1.00 0.00 C ATOM 301 O ARG A 21 12.383 -2.444 0.168 1.00 0.00 O ATOM 302 CB ARG A 21 15.593 -1.519 0.670 1.00 0.00 C ATOM 303 CG ARG A 21 15.516 -2.091 -0.747 1.00 0.00 C ATOM 304 CD ARG A 21 16.872 -2.684 -1.133 1.00 0.00 C ATOM 305 NE ARG A 21 17.633 -1.550 -1.727 1.00 0.00 N ATOM 306 CZ ARG A 21 18.415 -1.754 -2.751 1.00 0.00 C ATOM 307 NH1 ARG A 21 19.388 -2.619 -2.667 1.00 0.00 N ATOM 308 NH2 ARG A 21 18.224 -1.093 -3.860 1.00 0.00 N ATOM 0 H ARG A 21 15.308 -0.987 2.970 1.00 0.00 H new ATOM 0 HA ARG A 21 13.716 -0.401 0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 21 16.189 -0.607 0.673 1.00 0.00 H new ATOM 0 HB3 ARG A 21 16.090 -2.227 1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.744 -2.858 -0.799 1.00 0.00 H new ATOM 0 HG3 ARG A 21 15.236 -1.308 -1.452 1.00 0.00 H new ATOM 0 HD2 ARG A 21 17.387 -3.092 -0.263 1.00 0.00 H new ATOM 0 HD3 ARG A 21 16.757 -3.500 -1.847 1.00 0.00 H new ATOM 0 HE ARG A 21 17.543 -0.613 -1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 21 19.537 -3.136 -1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 21 19.999 -2.778 -3.468 1.00 0.00 H new ATOM 0 HH21 ARG A 21 17.463 -0.417 -3.926 1.00 0.00 H new ATOM 0 HH22 ARG A 21 18.836 -1.253 -4.661 1.00 0.00 H new ATOM 322 N ILE A 22 13.502 -3.492 1.742 1.00 0.00 N ATOM 323 CA ILE A 22 12.649 -4.707 1.592 1.00 0.00 C ATOM 324 C ILE A 22 11.228 -4.422 2.097 1.00 0.00 C ATOM 325 O ILE A 22 10.252 -4.838 1.504 1.00 0.00 O ATOM 326 CB ILE A 22 13.347 -5.793 2.431 1.00 0.00 C ATOM 327 CG1 ILE A 22 13.162 -7.152 1.751 1.00 0.00 C ATOM 328 CG2 ILE A 22 12.756 -5.853 3.846 1.00 0.00 C ATOM 329 CD1 ILE A 22 11.681 -7.367 1.434 1.00 0.00 C ATOM 0 H ILE A 22 14.235 -3.558 2.448 1.00 0.00 H new ATOM 0 HA ILE A 22 12.543 -5.021 0.554 1.00 0.00 H new ATOM 0 HB ILE A 22 14.407 -5.548 2.505 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.751 -7.195 0.835 1.00 0.00 H new ATOM 0 HG13 ILE A 22 13.525 -7.948 2.401 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.265 -6.627 4.420 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.890 -4.889 4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.693 -6.085 3.787 1.00 0.00 H new ATOM 0 HD11 ILE A 22 11.549 -8.335 0.950 1.00 0.00 H new ATOM 0 HD12 ILE A 22 11.104 -7.342 2.358 1.00 0.00 H new ATOM 0 HD13 ILE A 22 11.333 -6.578 0.768 1.00 0.00 H new ATOM 341 N ASN A 23 11.108 -3.716 3.187 1.00 0.00 N ATOM 342 CA ASN A 23 9.754 -3.404 3.729 1.00 0.00 C ATOM 343 C ASN A 23 9.021 -2.438 2.795 1.00 0.00 C ATOM 344 O ASN A 23 7.809 -2.431 2.722 1.00 0.00 O ATOM 345 CB ASN A 23 10.012 -2.748 5.085 1.00 0.00 C ATOM 346 CG ASN A 23 10.056 -3.822 6.173 1.00 0.00 C ATOM 347 OD1 ASN A 23 9.029 -4.281 6.631 1.00 0.00 O ATOM 348 ND2 ASN A 23 11.211 -4.246 6.608 1.00 0.00 N ATOM 0 H ASN A 23 11.888 -3.341 3.726 1.00 0.00 H new ATOM 0 HA ASN A 23 9.130 -4.293 3.819 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.954 -2.200 5.062 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.227 -2.024 5.306 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.251 -4.963 7.333 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.074 -3.861 6.223 1.00 0.00 H new ATOM 355 N TRP A 24 9.748 -1.625 2.079 1.00 0.00 N ATOM 356 CA TRP A 24 9.092 -0.661 1.149 1.00 0.00 C ATOM 357 C TRP A 24 8.563 -1.398 -0.084 1.00 0.00 C ATOM 358 O TRP A 24 7.467 -1.149 -0.545 1.00 0.00 O ATOM 359 CB TRP A 24 10.194 0.323 0.756 1.00 0.00 C ATOM 360 CG TRP A 24 9.576 1.596 0.272 1.00 0.00 C ATOM 361 CD1 TRP A 24 9.097 2.578 1.069 1.00 0.00 C ATOM 362 CD2 TRP A 24 9.363 2.040 -1.099 1.00 0.00 C ATOM 363 NE1 TRP A 24 8.604 3.597 0.275 1.00 0.00 N ATOM 364 CE2 TRP A 24 8.745 3.312 -1.069 1.00 0.00 C ATOM 365 CE3 TRP A 24 9.643 1.468 -2.353 1.00 0.00 C ATOM 366 CZ2 TRP A 24 8.416 3.993 -2.242 1.00 0.00 C ATOM 367 CZ3 TRP A 24 9.313 2.150 -3.535 1.00 0.00 C ATOM 368 CH2 TRP A 24 8.701 3.410 -3.480 1.00 0.00 C ATOM 0 H TRP A 24 10.767 -1.586 2.097 1.00 0.00 H new ATOM 0 HA TRP A 24 8.242 -0.156 1.607 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.840 0.522 1.611 1.00 0.00 H new ATOM 0 HB3 TRP A 24 10.821 -0.109 -0.024 1.00 0.00 H new ATOM 0 HD1 TRP A 24 9.099 2.568 2.149 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.187 4.454 0.638 1.00 0.00 H new ATOM 0 HE3 TRP A 24 10.115 0.498 -2.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.945 4.963 -2.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.532 1.701 -4.493 1.00 0.00 H new ATOM 0 HH2 TRP A 24 8.450 3.930 -4.393 1.00 0.00 H new ATOM 379 N LYS A 25 9.334 -2.304 -0.619 1.00 0.00 N ATOM 380 CA LYS A 25 8.874 -3.057 -1.821 1.00 0.00 C ATOM 381 C LYS A 25 7.663 -3.926 -1.467 1.00 0.00 C ATOM 382 O LYS A 25 6.716 -4.025 -2.222 1.00 0.00 O ATOM 383 CB LYS A 25 10.064 -3.929 -2.223 1.00 0.00 C ATOM 384 CG LYS A 25 9.596 -5.018 -3.191 1.00 0.00 C ATOM 385 CD LYS A 25 10.811 -5.666 -3.857 1.00 0.00 C ATOM 386 CE LYS A 25 10.343 -6.743 -4.838 1.00 0.00 C ATOM 387 NZ LYS A 25 10.228 -6.045 -6.149 1.00 0.00 N ATOM 0 H LYS A 25 10.261 -2.556 -0.277 1.00 0.00 H new ATOM 0 HA LYS A 25 8.564 -2.396 -2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.834 -3.317 -2.692 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.512 -4.382 -1.338 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.017 -5.771 -2.656 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.939 -4.589 -3.948 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.397 -4.911 -4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.462 -6.106 -3.101 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.056 -7.566 -4.890 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.387 -7.168 -4.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.911 -6.719 -6.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.538 -5.271 -6.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.155 -5.657 -6.418 1.00 0.00 H new ATOM 401 N LYS A 26 7.686 -4.554 -0.323 1.00 0.00 N ATOM 402 CA LYS A 26 6.536 -5.414 0.077 1.00 0.00 C ATOM 403 C LYS A 26 5.300 -4.551 0.346 1.00 0.00 C ATOM 404 O LYS A 26 4.301 -4.651 -0.337 1.00 0.00 O ATOM 405 CB LYS A 26 6.991 -6.114 1.358 1.00 0.00 C ATOM 406 CG LYS A 26 5.884 -7.048 1.851 1.00 0.00 C ATOM 407 CD LYS A 26 6.396 -7.864 3.040 1.00 0.00 C ATOM 408 CE LYS A 26 5.208 -8.379 3.855 1.00 0.00 C ATOM 409 NZ LYS A 26 5.795 -9.354 4.816 1.00 0.00 N ATOM 0 H LYS A 26 8.450 -4.509 0.351 1.00 0.00 H new ATOM 0 HA LYS A 26 6.263 -6.127 -0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.903 -6.681 1.171 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.226 -5.376 2.124 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.009 -6.469 2.144 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.571 -7.714 1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.999 -8.701 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.041 -7.248 3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.704 -7.565 4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.466 -8.854 3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.041 -9.751 5.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.262 -10.121 4.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.493 -8.871 5.417 1.00 0.00 H new ATOM 423 N TRP A 27 5.361 -3.705 1.339 1.00 0.00 N ATOM 424 CA TRP A 27 4.193 -2.837 1.654 1.00 0.00 C ATOM 425 C TRP A 27 3.577 -2.286 0.365 1.00 0.00 C ATOM 426 O TRP A 27 2.388 -2.393 0.138 1.00 0.00 O ATOM 427 CB TRP A 27 4.760 -1.701 2.505 1.00 0.00 C ATOM 428 CG TRP A 27 3.904 -1.510 3.716 1.00 0.00 C ATOM 429 CD1 TRP A 27 4.348 -1.540 4.993 1.00 0.00 C ATOM 430 CD2 TRP A 27 2.470 -1.260 3.786 1.00 0.00 C ATOM 431 NE1 TRP A 27 3.278 -1.325 5.844 1.00 0.00 N ATOM 432 CE2 TRP A 27 2.099 -1.147 5.147 1.00 0.00 C ATOM 433 CE3 TRP A 27 1.465 -1.122 2.812 1.00 0.00 C ATOM 434 CZ2 TRP A 27 0.778 -0.906 5.528 1.00 0.00 C ATOM 435 CZ3 TRP A 27 0.135 -0.879 3.191 1.00 0.00 C ATOM 436 CH2 TRP A 27 -0.208 -0.772 4.547 1.00 0.00 C ATOM 0 H TRP A 27 6.171 -3.578 1.946 1.00 0.00 H new ATOM 0 HA TRP A 27 3.405 -3.381 2.174 1.00 0.00 H new ATOM 0 HB2 TRP A 27 5.783 -1.931 2.802 1.00 0.00 H new ATOM 0 HB3 TRP A 27 4.796 -0.780 1.923 1.00 0.00 H new ATOM 0 HD1 TRP A 27 5.371 -1.705 5.299 1.00 0.00 H new ATOM 0 HE1 TRP A 27 3.351 -1.301 6.861 1.00 0.00 H new ATOM 0 HE3 TRP A 27 1.718 -1.203 1.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 0.520 -0.824 6.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.628 -0.774 2.434 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.233 -0.586 4.832 1.00 0.00 H new ATOM 447 N TRP A 28 4.377 -1.698 -0.483 1.00 0.00 N ATOM 448 CA TRP A 28 3.833 -1.141 -1.756 1.00 0.00 C ATOM 449 C TRP A 28 3.208 -2.259 -2.595 1.00 0.00 C ATOM 450 O TRP A 28 2.220 -2.060 -3.273 1.00 0.00 O ATOM 451 CB TRP A 28 5.036 -0.536 -2.481 1.00 0.00 C ATOM 452 CG TRP A 28 4.762 0.903 -2.784 1.00 0.00 C ATOM 453 CD1 TRP A 28 4.868 1.473 -4.006 1.00 0.00 C ATOM 454 CD2 TRP A 28 4.339 1.959 -1.874 1.00 0.00 C ATOM 455 NE1 TRP A 28 4.538 2.813 -3.903 1.00 0.00 N ATOM 456 CE2 TRP A 28 4.205 3.160 -2.609 1.00 0.00 C ATOM 457 CE3 TRP A 28 4.063 1.992 -0.495 1.00 0.00 C ATOM 458 CZ2 TRP A 28 3.810 4.351 -1.999 1.00 0.00 C ATOM 459 CZ3 TRP A 28 3.665 3.189 0.123 1.00 0.00 C ATOM 460 CH2 TRP A 28 3.539 4.366 -0.628 1.00 0.00 C ATOM 0 H TRP A 28 5.381 -1.579 -0.350 1.00 0.00 H new ATOM 0 HA TRP A 28 3.054 -0.399 -1.579 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.929 -0.625 -1.863 1.00 0.00 H new ATOM 0 HB3 TRP A 28 5.231 -1.083 -3.404 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.162 0.966 -4.913 1.00 0.00 H new ATOM 0 HE1 TRP A 28 4.541 3.465 -4.688 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.158 1.091 0.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 3.714 5.255 -2.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 3.455 3.203 1.182 1.00 0.00 H new ATOM 0 HH2 TRP A 28 3.233 5.284 -0.148 1.00 0.00 H new ATOM 471 N GLN A 29 3.773 -3.435 -2.552 1.00 0.00 N ATOM 472 CA GLN A 29 3.205 -4.562 -3.346 1.00 0.00 C ATOM 473 C GLN A 29 1.775 -4.855 -2.886 1.00 0.00 C ATOM 474 O GLN A 29 0.824 -4.662 -3.618 1.00 0.00 O ATOM 475 CB GLN A 29 4.118 -5.753 -3.054 1.00 0.00 C ATOM 476 CG GLN A 29 4.075 -6.730 -4.231 1.00 0.00 C ATOM 477 CD GLN A 29 2.623 -7.102 -4.534 1.00 0.00 C ATOM 478 OE1 GLN A 29 2.072 -7.996 -3.922 1.00 0.00 O ATOM 479 NE2 GLN A 29 1.974 -6.449 -5.459 1.00 0.00 N ATOM 0 H GLN A 29 4.601 -3.664 -2.003 1.00 0.00 H new ATOM 0 HA GLN A 29 3.159 -4.339 -4.412 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.139 -5.410 -2.890 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.799 -6.254 -2.140 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.536 -6.278 -5.109 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.649 -7.626 -3.995 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.436 -5.699 -5.973 1.00 0.00 H new ATOM 0 HE22 GLN A 29 1.005 -6.689 -5.668 1.00 0.00 H new ATOM 488 N VAL A 30 1.616 -5.314 -1.675 1.00 0.00 N ATOM 489 CA VAL A 30 0.247 -5.613 -1.166 1.00 0.00 C ATOM 490 C VAL A 30 -0.597 -4.336 -1.166 1.00 0.00 C ATOM 491 O VAL A 30 -1.811 -4.381 -1.183 1.00 0.00 O ATOM 492 CB VAL A 30 0.455 -6.120 0.261 1.00 0.00 C ATOM 493 CG1 VAL A 30 -0.889 -6.547 0.853 1.00 0.00 C ATOM 494 CG2 VAL A 30 1.406 -7.319 0.241 1.00 0.00 C ATOM 0 H VAL A 30 2.374 -5.495 -1.016 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.276 -6.344 -1.782 1.00 0.00 H new ATOM 0 HB VAL A 30 0.883 -5.324 0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.740 -6.908 1.870 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.568 -5.694 0.867 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.318 -7.343 0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.555 -7.682 1.258 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.976 -8.114 -0.368 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.364 -7.016 -0.181 1.00 0.00 H new ATOM 504 N PHE A 31 0.041 -3.198 -1.149 1.00 0.00 N ATOM 505 CA PHE A 31 -0.718 -1.915 -1.151 1.00 0.00 C ATOM 506 C PHE A 31 -1.331 -1.672 -2.532 1.00 0.00 C ATOM 507 O PHE A 31 -2.511 -1.411 -2.661 1.00 0.00 O ATOM 508 CB PHE A 31 0.326 -0.837 -0.830 1.00 0.00 C ATOM 509 CG PHE A 31 -0.341 0.516 -0.803 1.00 0.00 C ATOM 510 CD1 PHE A 31 -1.536 0.695 -0.096 1.00 0.00 C ATOM 511 CD2 PHE A 31 0.234 1.593 -1.489 1.00 0.00 C ATOM 512 CE1 PHE A 31 -2.156 1.951 -0.074 1.00 0.00 C ATOM 513 CE2 PHE A 31 -0.385 2.848 -1.467 1.00 0.00 C ATOM 514 CZ PHE A 31 -1.580 3.027 -0.760 1.00 0.00 C ATOM 0 H PHE A 31 1.056 -3.101 -1.134 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.537 -1.916 -0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.793 -1.043 0.133 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.119 -0.849 -1.578 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.980 -0.136 0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.155 1.455 -2.035 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.078 2.089 0.472 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.059 3.678 -1.996 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.058 3.995 -0.744 1.00 0.00 H new ATOM 524 N TYR A 32 -0.541 -1.757 -3.567 1.00 0.00 N ATOM 525 CA TYR A 32 -1.083 -1.531 -4.937 1.00 0.00 C ATOM 526 C TYR A 32 -2.179 -2.554 -5.246 1.00 0.00 C ATOM 527 O TYR A 32 -3.195 -2.232 -5.830 1.00 0.00 O ATOM 528 CB TYR A 32 0.112 -1.725 -5.872 1.00 0.00 C ATOM 529 CG TYR A 32 0.057 -0.700 -6.979 1.00 0.00 C ATOM 530 CD1 TYR A 32 -1.180 -0.232 -7.440 1.00 0.00 C ATOM 531 CD2 TYR A 32 1.243 -0.218 -7.546 1.00 0.00 C ATOM 532 CE1 TYR A 32 -1.230 0.718 -8.466 1.00 0.00 C ATOM 533 CE2 TYR A 32 1.192 0.732 -8.573 1.00 0.00 C ATOM 534 CZ TYR A 32 -0.044 1.201 -9.033 1.00 0.00 C ATOM 535 OH TYR A 32 -0.094 2.137 -10.045 1.00 0.00 O ATOM 0 H TYR A 32 0.455 -1.973 -3.524 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.530 -0.543 -5.048 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.043 -1.624 -5.315 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.099 -2.731 -6.292 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.095 -0.604 -7.004 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.197 -0.579 -7.191 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.184 1.079 -8.821 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.107 1.103 -9.011 1.00 0.00 H new ATOM 0 HH TYR A 32 0.817 2.365 -10.325 1.00 0.00 H new ATOM 545 N THR A 33 -1.981 -3.784 -4.859 1.00 0.00 N ATOM 546 CA THR A 33 -3.012 -4.826 -5.132 1.00 0.00 C ATOM 547 C THR A 33 -4.227 -4.619 -4.223 1.00 0.00 C ATOM 548 O THR A 33 -5.355 -4.598 -4.675 1.00 0.00 O ATOM 549 CB THR A 33 -2.326 -6.157 -4.817 1.00 0.00 C ATOM 550 OG1 THR A 33 -0.918 -5.970 -4.805 1.00 0.00 O ATOM 551 CG2 THR A 33 -2.698 -7.188 -5.883 1.00 0.00 C ATOM 0 H THR A 33 -1.151 -4.113 -4.366 1.00 0.00 H new ATOM 0 HA THR A 33 -3.374 -4.789 -6.159 1.00 0.00 H new ATOM 0 HB THR A 33 -2.653 -6.514 -3.840 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.621 -5.778 -3.891 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.209 -8.136 -5.658 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.779 -7.330 -5.891 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.372 -6.834 -6.861 1.00 0.00 H new ATOM 559 N VAL A 34 -4.007 -4.468 -2.946 1.00 0.00 N ATOM 560 CA VAL A 34 -5.151 -4.263 -2.013 1.00 0.00 C ATOM 561 C VAL A 34 -5.932 -3.006 -2.402 1.00 0.00 C ATOM 562 O VAL A 34 -7.134 -3.039 -2.576 1.00 0.00 O ATOM 563 CB VAL A 34 -4.512 -4.094 -0.635 1.00 0.00 C ATOM 564 CG1 VAL A 34 -5.566 -3.607 0.359 1.00 0.00 C ATOM 565 CG2 VAL A 34 -3.951 -5.438 -0.165 1.00 0.00 C ATOM 0 H VAL A 34 -3.086 -4.478 -2.508 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.857 -5.093 -2.035 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.705 -3.364 -0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.111 -3.486 1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.967 -2.650 0.025 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.373 -4.337 0.420 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.495 -5.318 0.818 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.758 -6.168 -0.104 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.200 -5.786 -0.874 1.00 0.00 H new ATOM 575 N VAL A 35 -5.259 -1.897 -2.542 1.00 0.00 N ATOM 576 CA VAL A 35 -5.965 -0.640 -2.921 1.00 0.00 C ATOM 577 C VAL A 35 -6.694 -0.829 -4.254 1.00 0.00 C ATOM 578 O VAL A 35 -7.789 -0.338 -4.448 1.00 0.00 O ATOM 579 CB VAL A 35 -4.863 0.412 -3.055 1.00 0.00 C ATOM 580 CG1 VAL A 35 -5.492 1.784 -3.297 1.00 0.00 C ATOM 581 CG2 VAL A 35 -4.040 0.452 -1.766 1.00 0.00 C ATOM 0 H VAL A 35 -4.252 -1.807 -2.411 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.715 -0.349 -2.186 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.217 0.155 -3.895 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.706 2.533 -3.392 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.081 1.758 -4.214 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.138 2.041 -2.458 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.254 1.201 -1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.688 0.709 -0.928 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.591 -0.525 -1.591 1.00 0.00 H new ATOM 591 N ASP A 36 -6.098 -1.540 -5.173 1.00 0.00 N ATOM 592 CA ASP A 36 -6.763 -1.760 -6.488 1.00 0.00 C ATOM 593 C ASP A 36 -8.094 -2.487 -6.286 1.00 0.00 C ATOM 594 O ASP A 36 -9.103 -2.128 -6.861 1.00 0.00 O ATOM 595 CB ASP A 36 -5.790 -2.631 -7.284 1.00 0.00 C ATOM 596 CG ASP A 36 -4.705 -1.749 -7.905 1.00 0.00 C ATOM 597 OD1 ASP A 36 -4.795 -0.542 -7.758 1.00 0.00 O ATOM 598 OD2 ASP A 36 -3.802 -2.297 -8.515 1.00 0.00 O ATOM 0 H ASP A 36 -5.182 -1.977 -5.070 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.985 -0.825 -7.003 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.337 -3.378 -6.632 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.325 -3.172 -8.065 1.00 0.00 H new ATOM 603 N TYR A 37 -8.107 -3.504 -5.468 1.00 0.00 N ATOM 604 CA TYR A 37 -9.374 -4.249 -5.225 1.00 0.00 C ATOM 605 C TYR A 37 -10.420 -3.313 -4.614 1.00 0.00 C ATOM 606 O TYR A 37 -11.565 -3.292 -5.022 1.00 0.00 O ATOM 607 CB TYR A 37 -8.999 -5.355 -4.239 1.00 0.00 C ATOM 608 CG TYR A 37 -10.252 -5.943 -3.635 1.00 0.00 C ATOM 609 CD1 TYR A 37 -11.243 -6.480 -4.465 1.00 0.00 C ATOM 610 CD2 TYR A 37 -10.421 -5.953 -2.246 1.00 0.00 C ATOM 611 CE1 TYR A 37 -12.404 -7.026 -3.905 1.00 0.00 C ATOM 612 CE2 TYR A 37 -11.582 -6.499 -1.686 1.00 0.00 C ATOM 613 CZ TYR A 37 -12.573 -7.035 -2.515 1.00 0.00 C ATOM 614 OH TYR A 37 -13.718 -7.574 -1.963 1.00 0.00 O ATOM 0 H TYR A 37 -7.295 -3.851 -4.958 1.00 0.00 H new ATOM 0 HA TYR A 37 -9.803 -4.653 -6.142 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.430 -6.132 -4.749 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.358 -4.954 -3.454 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -11.112 -6.473 -5.537 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -9.656 -5.539 -1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -13.169 -7.440 -4.545 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -11.713 -6.506 -0.614 1.00 0.00 H new ATOM 0 HH TYR A 37 -13.676 -7.502 -0.987 1.00 0.00 H new ATOM 624 N VAL A 38 -10.033 -2.533 -3.641 1.00 0.00 N ATOM 625 CA VAL A 38 -11.002 -1.595 -3.009 1.00 0.00 C ATOM 626 C VAL A 38 -11.464 -0.554 -4.031 1.00 0.00 C ATOM 627 O VAL A 38 -12.618 -0.177 -4.068 1.00 0.00 O ATOM 628 CB VAL A 38 -10.225 -0.927 -1.874 1.00 0.00 C ATOM 629 CG1 VAL A 38 -11.131 0.073 -1.154 1.00 0.00 C ATOM 630 CG2 VAL A 38 -9.755 -1.994 -0.883 1.00 0.00 C ATOM 0 H VAL A 38 -9.088 -2.505 -3.257 1.00 0.00 H new ATOM 0 HA VAL A 38 -11.895 -2.103 -2.644 1.00 0.00 H new ATOM 0 HB VAL A 38 -9.361 -0.404 -2.284 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -10.577 0.549 -0.345 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -11.467 0.833 -1.860 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -11.995 -0.449 -0.744 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -9.201 -1.520 -0.073 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -10.620 -2.516 -0.474 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.109 -2.707 -1.395 1.00 0.00 H new ATOM 640 N ASN A 39 -10.573 -0.091 -4.864 1.00 0.00 N ATOM 641 CA ASN A 39 -10.967 0.921 -5.886 1.00 0.00 C ATOM 642 C ASN A 39 -12.050 0.343 -6.797 1.00 0.00 C ATOM 643 O ASN A 39 -12.978 1.023 -7.187 1.00 0.00 O ATOM 644 CB ASN A 39 -9.691 1.204 -6.679 1.00 0.00 C ATOM 645 CG ASN A 39 -9.846 2.520 -7.443 1.00 0.00 C ATOM 646 OD1 ASN A 39 -10.847 2.744 -8.093 1.00 0.00 O ATOM 647 ND2 ASN A 39 -8.889 3.407 -7.392 1.00 0.00 N ATOM 0 H ASN A 39 -9.592 -0.368 -4.882 1.00 0.00 H new ATOM 0 HA ASN A 39 -11.373 1.828 -5.439 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.836 1.261 -6.005 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -9.494 0.388 -7.375 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.982 4.288 -7.898 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.048 3.219 -6.846 1.00 0.00 H new ATOM 654 N GLN A 40 -11.938 -0.912 -7.131 1.00 0.00 N ATOM 655 CA GLN A 40 -12.960 -1.544 -8.012 1.00 0.00 C ATOM 656 C GLN A 40 -14.310 -1.597 -7.292 1.00 0.00 C ATOM 657 O GLN A 40 -15.318 -1.161 -7.811 1.00 0.00 O ATOM 658 CB GLN A 40 -12.435 -2.956 -8.276 1.00 0.00 C ATOM 659 CG GLN A 40 -13.468 -3.743 -9.084 1.00 0.00 C ATOM 660 CD GLN A 40 -13.448 -5.209 -8.649 1.00 0.00 C ATOM 661 OE1 GLN A 40 -14.482 -5.840 -8.550 1.00 0.00 O ATOM 662 NE2 GLN A 40 -12.306 -5.782 -8.382 1.00 0.00 N ATOM 0 H GLN A 40 -11.182 -1.528 -6.832 1.00 0.00 H new ATOM 0 HA GLN A 40 -13.113 -0.989 -8.937 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -11.492 -2.909 -8.820 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.233 -3.463 -7.332 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.462 -3.321 -8.932 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -13.248 -3.666 -10.149 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -11.438 -5.253 -8.465 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -12.282 -6.759 -8.090 1.00 0.00 H new ATOM 671 N ILE A 41 -14.336 -2.125 -6.098 1.00 0.00 N ATOM 672 CA ILE A 41 -15.623 -2.198 -5.349 1.00 0.00 C ATOM 673 C ILE A 41 -16.166 -0.789 -5.105 1.00 0.00 C ATOM 674 O ILE A 41 -17.301 -0.489 -5.417 1.00 0.00 O ATOM 675 CB ILE A 41 -15.275 -2.877 -4.024 1.00 0.00 C ATOM 676 CG1 ILE A 41 -14.739 -4.285 -4.299 1.00 0.00 C ATOM 677 CG2 ILE A 41 -16.530 -2.972 -3.154 1.00 0.00 C ATOM 678 CD1 ILE A 41 -14.442 -4.985 -2.973 1.00 0.00 C ATOM 0 H ILE A 41 -13.526 -2.507 -5.611 1.00 0.00 H new ATOM 0 HA ILE A 41 -16.390 -2.747 -5.895 1.00 0.00 H new ATOM 0 HB ILE A 41 -14.516 -2.292 -3.504 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -15.469 -4.859 -4.870 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -13.834 -4.229 -4.904 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -16.282 -3.456 -2.209 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -16.914 -1.971 -2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -17.289 -3.557 -3.673 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -14.060 -5.987 -3.168 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -13.696 -4.414 -2.419 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -15.357 -5.053 -2.385 1.00 0.00 H new ATOM 690 N ILE A 42 -15.362 0.079 -4.555 1.00 0.00 N ATOM 691 CA ILE A 42 -15.835 1.470 -4.301 1.00 0.00 C ATOM 692 C ILE A 42 -16.517 2.017 -5.556 1.00 0.00 C ATOM 693 O ILE A 42 -17.717 2.207 -5.592 1.00 0.00 O ATOM 694 CB ILE A 42 -14.567 2.268 -3.984 1.00 0.00 C ATOM 695 CG1 ILE A 42 -14.144 1.994 -2.539 1.00 0.00 C ATOM 696 CG2 ILE A 42 -14.842 3.764 -4.157 1.00 0.00 C ATOM 697 CD1 ILE A 42 -13.001 2.934 -2.150 1.00 0.00 C ATOM 0 H ILE A 42 -14.401 -0.113 -4.271 1.00 0.00 H new ATOM 0 HA ILE A 42 -16.560 1.526 -3.489 1.00 0.00 H new ATOM 0 HB ILE A 42 -13.770 1.966 -4.664 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -14.991 2.138 -1.868 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -13.827 0.957 -2.433 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -13.938 4.329 -3.931 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -15.145 3.962 -5.185 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -15.639 4.068 -3.479 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -12.702 2.737 -1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -12.152 2.768 -2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -13.334 3.968 -2.239 1.00 0.00 H new ATOM 709 N GLN A 43 -15.759 2.268 -6.585 1.00 0.00 N ATOM 710 CA GLN A 43 -16.358 2.800 -7.841 1.00 0.00 C ATOM 711 C GLN A 43 -17.624 2.013 -8.195 1.00 0.00 C ATOM 712 O GLN A 43 -18.561 2.547 -8.754 1.00 0.00 O ATOM 713 CB GLN A 43 -15.284 2.597 -8.910 1.00 0.00 C ATOM 714 CG GLN A 43 -15.809 3.084 -10.262 1.00 0.00 C ATOM 715 CD GLN A 43 -14.658 3.134 -11.269 1.00 0.00 C ATOM 716 OE1 GLN A 43 -14.790 2.666 -12.383 1.00 0.00 O ATOM 717 NE2 GLN A 43 -13.527 3.685 -10.923 1.00 0.00 N ATOM 0 H GLN A 43 -14.749 2.128 -6.611 1.00 0.00 H new ATOM 0 HA GLN A 43 -16.648 3.847 -7.750 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.380 3.144 -8.641 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -15.012 1.543 -8.972 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.592 2.417 -10.622 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -16.256 4.072 -10.156 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.416 4.078 -9.988 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.754 3.723 -11.587 1.00 0.00 H new ATOM 726 N LEU A 44 -17.659 0.748 -7.873 1.00 0.00 N ATOM 727 CA LEU A 44 -18.866 -0.068 -8.192 1.00 0.00 C ATOM 728 C LEU A 44 -20.021 0.311 -7.260 1.00 0.00 C ATOM 729 O LEU A 44 -21.178 0.205 -7.616 1.00 0.00 O ATOM 730 CB LEU A 44 -18.439 -1.517 -7.956 1.00 0.00 C ATOM 731 CG LEU A 44 -18.515 -2.293 -9.271 1.00 0.00 C ATOM 732 CD1 LEU A 44 -18.285 -3.781 -9.001 1.00 0.00 C ATOM 733 CD2 LEU A 44 -19.898 -2.097 -9.897 1.00 0.00 C ATOM 0 H LEU A 44 -16.906 0.245 -7.404 1.00 0.00 H new ATOM 0 HA LEU A 44 -19.215 0.092 -9.212 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -17.423 -1.548 -7.562 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -19.085 -1.981 -7.210 1.00 0.00 H new ATOM 0 HG LEU A 44 -17.749 -1.926 -9.954 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -18.339 -4.334 -9.939 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -17.301 -3.922 -8.553 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -19.050 -4.149 -8.318 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -19.954 -2.649 -10.835 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -20.663 -2.465 -9.213 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -20.063 -1.037 -10.090 1.00 0.00 H new ATOM 745 N MET A 45 -19.715 0.751 -6.071 1.00 0.00 N ATOM 746 CA MET A 45 -20.794 1.136 -5.117 1.00 0.00 C ATOM 747 C MET A 45 -21.436 2.457 -5.551 1.00 0.00 C ATOM 748 O MET A 45 -22.637 2.551 -5.712 1.00 0.00 O ATOM 749 CB MET A 45 -20.091 1.299 -3.769 1.00 0.00 C ATOM 750 CG MET A 45 -20.980 0.738 -2.658 1.00 0.00 C ATOM 751 SD MET A 45 -21.283 -1.021 -2.958 1.00 0.00 S ATOM 752 CE MET A 45 -20.811 -1.615 -1.315 1.00 0.00 C ATOM 0 H MET A 45 -18.764 0.861 -5.718 1.00 0.00 H new ATOM 0 HA MET A 45 -21.592 0.394 -5.074 1.00 0.00 H new ATOM 0 HB2 MET A 45 -19.134 0.778 -3.781 1.00 0.00 H new ATOM 0 HB3 MET A 45 -19.879 2.352 -3.583 1.00 0.00 H new ATOM 0 HG2 MET A 45 -20.500 0.875 -1.689 1.00 0.00 H new ATOM 0 HG3 MET A 45 -21.925 1.280 -2.625 1.00 0.00 H new ATOM 0 HE1 MET A 45 -20.394 -2.619 -1.397 1.00 0.00 H new ATOM 0 HE2 MET A 45 -20.065 -0.946 -0.887 1.00 0.00 H new ATOM 0 HE3 MET A 45 -21.690 -1.639 -0.670 1.00 0.00 H new ATOM 762 N SER A 46 -20.645 3.477 -5.742 1.00 0.00 N ATOM 763 CA SER A 46 -21.211 4.790 -6.166 1.00 0.00 C ATOM 764 C SER A 46 -21.874 4.661 -7.540 1.00 0.00 C ATOM 765 O SER A 46 -22.627 5.517 -7.960 1.00 0.00 O ATOM 766 CB SER A 46 -20.012 5.733 -6.236 1.00 0.00 C ATOM 767 OG SER A 46 -20.474 7.070 -6.381 1.00 0.00 O ATOM 0 H SER A 46 -19.632 3.459 -5.623 1.00 0.00 H new ATOM 0 HA SER A 46 -21.975 5.152 -5.478 1.00 0.00 H new ATOM 0 HB2 SER A 46 -19.409 5.640 -5.333 1.00 0.00 H new ATOM 0 HB3 SER A 46 -19.372 5.464 -7.076 1.00 0.00 H new ATOM 0 HG SER A 46 -19.707 7.678 -6.425 1.00 0.00 H new ATOM 854 N SER A 51 -26.289 1.539 -3.453 1.00 0.00 N ATOM 855 CA SER A 51 -27.388 0.561 -3.208 1.00 0.00 C ATOM 856 C SER A 51 -26.970 -0.445 -2.132 1.00 0.00 C ATOM 857 O SER A 51 -27.625 -0.593 -1.119 1.00 0.00 O ATOM 858 CB SER A 51 -27.598 -0.143 -4.548 1.00 0.00 C ATOM 859 OG SER A 51 -28.244 -1.390 -4.327 1.00 0.00 O ATOM 0 HA SER A 51 -28.299 1.043 -2.855 1.00 0.00 H new ATOM 0 HB2 SER A 51 -28.201 0.480 -5.209 1.00 0.00 H new ATOM 0 HB3 SER A 51 -26.640 -0.299 -5.044 1.00 0.00 H new ATOM 0 HG SER A 51 -28.382 -1.844 -5.185 1.00 0.00 H new ATOM 865 N LEU A 52 -25.884 -1.137 -2.343 1.00 0.00 N ATOM 866 CA LEU A 52 -25.427 -2.132 -1.331 1.00 0.00 C ATOM 867 C LEU A 52 -25.289 -1.465 0.039 1.00 0.00 C ATOM 868 O LEU A 52 -25.516 -2.077 1.064 1.00 0.00 O ATOM 869 CB LEU A 52 -24.065 -2.613 -1.835 1.00 0.00 C ATOM 870 CG LEU A 52 -23.596 -3.795 -0.986 1.00 0.00 C ATOM 871 CD1 LEU A 52 -24.497 -5.003 -1.248 1.00 0.00 C ATOM 872 CD2 LEU A 52 -22.153 -4.146 -1.357 1.00 0.00 C ATOM 0 H LEU A 52 -25.294 -1.057 -3.171 1.00 0.00 H new ATOM 0 HA LEU A 52 -26.131 -2.956 -1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -24.136 -2.909 -2.882 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -23.338 -1.802 -1.782 1.00 0.00 H new ATOM 0 HG LEU A 52 -23.647 -3.527 0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -24.162 -5.845 -0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -25.525 -4.754 -0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -24.447 -5.272 -2.303 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -21.817 -4.989 -0.753 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -22.104 -4.414 -2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -21.510 -3.286 -1.170 1.00 0.00 H new ATOM 884 N ASN A 53 -24.925 -0.212 0.066 1.00 0.00 N ATOM 885 CA ASN A 53 -24.783 0.490 1.377 1.00 0.00 C ATOM 886 C ASN A 53 -26.169 0.789 1.951 1.00 0.00 C ATOM 887 O ASN A 53 -26.344 0.911 3.148 1.00 0.00 O ATOM 888 CB ASN A 53 -24.031 1.793 1.074 1.00 0.00 C ATOM 889 CG ASN A 53 -23.708 2.509 2.386 1.00 0.00 C ATOM 890 OD1 ASN A 53 -24.540 2.591 3.268 1.00 0.00 O ATOM 891 ND2 ASN A 53 -22.525 3.034 2.555 1.00 0.00 N ATOM 0 H ASN A 53 -24.720 0.355 -0.757 1.00 0.00 H new ATOM 0 HA ASN A 53 -24.247 -0.112 2.111 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -23.112 1.577 0.529 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -24.637 2.436 0.436 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -22.299 3.513 3.427 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -21.826 2.966 1.815 1.00 0.00 H new ATOM 898 N SER A 54 -27.157 0.900 1.106 1.00 0.00 N ATOM 899 CA SER A 54 -28.533 1.181 1.603 1.00 0.00 C ATOM 900 C SER A 54 -29.114 -0.075 2.255 1.00 0.00 C ATOM 901 O SER A 54 -29.780 -0.009 3.269 1.00 0.00 O ATOM 902 CB SER A 54 -29.335 1.562 0.359 1.00 0.00 C ATOM 903 OG SER A 54 -30.455 2.347 0.745 1.00 0.00 O ATOM 0 H SER A 54 -27.071 0.808 0.094 1.00 0.00 H new ATOM 0 HA SER A 54 -28.553 1.972 2.353 1.00 0.00 H new ATOM 0 HB2 SER A 54 -28.707 2.120 -0.336 1.00 0.00 H new ATOM 0 HB3 SER A 54 -29.668 0.664 -0.162 1.00 0.00 H new ATOM 0 HG SER A 54 -30.971 2.595 -0.051 1.00 0.00 H new ATOM 909 N ALA A 55 -28.861 -1.220 1.683 1.00 0.00 N ATOM 910 CA ALA A 55 -29.394 -2.481 2.273 1.00 0.00 C ATOM 911 C ALA A 55 -28.638 -2.816 3.561 1.00 0.00 C ATOM 912 O ALA A 55 -29.217 -3.248 4.538 1.00 0.00 O ATOM 913 CB ALA A 55 -29.146 -3.552 1.210 1.00 0.00 C ATOM 0 H ALA A 55 -28.309 -1.337 0.833 1.00 0.00 H new ATOM 0 HA ALA A 55 -30.450 -2.405 2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -29.512 -4.514 1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -29.672 -3.284 0.294 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -28.077 -3.623 1.008 1.00 0.00 H new ATOM 919 N ALA A 56 -27.348 -2.617 3.571 1.00 0.00 N ATOM 920 CA ALA A 56 -26.558 -2.921 4.797 1.00 0.00 C ATOM 921 C ALA A 56 -26.943 -1.958 5.923 1.00 0.00 C ATOM 922 O ALA A 56 -26.976 -2.323 7.081 1.00 0.00 O ATOM 923 CB ALA A 56 -25.099 -2.717 4.390 1.00 0.00 C ATOM 0 H ALA A 56 -26.808 -2.257 2.784 1.00 0.00 H new ATOM 0 HA ALA A 56 -26.739 -3.930 5.166 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -24.451 -2.922 5.242 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -24.851 -3.395 3.574 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -24.953 -1.687 4.063 1.00 0.00 H new ATOM 929 N PHE A 57 -27.236 -0.730 5.591 1.00 0.00 N ATOM 930 CA PHE A 57 -27.620 0.255 6.642 1.00 0.00 C ATOM 931 C PHE A 57 -29.080 0.045 7.053 1.00 0.00 C ATOM 932 O PHE A 57 -29.483 0.396 8.144 1.00 0.00 O ATOM 933 CB PHE A 57 -27.437 1.625 5.988 1.00 0.00 C ATOM 934 CG PHE A 57 -27.881 2.704 6.947 1.00 0.00 C ATOM 935 CD1 PHE A 57 -27.190 2.901 8.148 1.00 0.00 C ATOM 936 CD2 PHE A 57 -28.984 3.507 6.634 1.00 0.00 C ATOM 937 CE1 PHE A 57 -27.602 3.901 9.037 1.00 0.00 C ATOM 938 CE2 PHE A 57 -29.396 4.507 7.523 1.00 0.00 C ATOM 939 CZ PHE A 57 -28.705 4.704 8.724 1.00 0.00 C ATOM 0 H PHE A 57 -27.226 -0.366 4.638 1.00 0.00 H new ATOM 0 HA PHE A 57 -27.018 0.153 7.545 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -26.392 1.773 5.716 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -28.017 1.681 5.067 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -26.339 2.282 8.389 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -29.517 3.355 5.707 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -27.069 4.053 9.964 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -30.247 5.126 7.282 1.00 0.00 H new ATOM 0 HZ PHE A 57 -29.023 5.476 9.409 1.00 0.00 H new ATOM 949 N TYR A 58 -29.874 -0.525 6.189 1.00 0.00 N ATOM 950 CA TYR A 58 -31.307 -0.758 6.533 1.00 0.00 C ATOM 951 C TYR A 58 -31.496 -2.177 7.075 1.00 0.00 C ATOM 952 O TYR A 58 -32.558 -2.536 7.543 1.00 0.00 O ATOM 953 CB TYR A 58 -32.064 -0.581 5.216 1.00 0.00 C ATOM 954 CG TYR A 58 -33.365 0.140 5.476 1.00 0.00 C ATOM 955 CD1 TYR A 58 -34.055 -0.069 6.676 1.00 0.00 C ATOM 956 CD2 TYR A 58 -33.881 1.019 4.516 1.00 0.00 C ATOM 957 CE1 TYR A 58 -35.261 0.600 6.916 1.00 0.00 C ATOM 958 CE2 TYR A 58 -35.087 1.688 4.756 1.00 0.00 C ATOM 959 CZ TYR A 58 -35.777 1.479 5.956 1.00 0.00 C ATOM 960 OH TYR A 58 -36.966 2.138 6.193 1.00 0.00 O ATOM 0 H TYR A 58 -29.594 -0.840 5.260 1.00 0.00 H new ATOM 0 HA TYR A 58 -31.664 -0.074 7.303 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -31.457 -0.015 4.509 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -32.259 -1.553 4.763 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -33.657 -0.747 7.417 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -33.349 1.181 3.590 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -35.793 0.438 7.842 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -35.485 2.366 4.015 1.00 0.00 H new ATOM 0 HH TYR A 58 -37.181 2.710 5.427 1.00 0.00 H new