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 Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -122:sc= -0.09 (180deg=-0.594) USER MOD Single : A 20 MET CE :methyl -158:sc= -6.13! (180deg=-9.1!) USER MOD Single : A 23 ASN : amide:sc=-0.00678 K(o=-0.0068,f=-0.84) 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 29 GLN : amide:sc= -1.68 K(o=-1.7,f=-0.0022) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 98:sc= 0.854 USER MOD Single : A 37 TYR OH : rot 180:sc= -0.716 USER MOD Single : A 39 ASN : amide:sc= -0.0176 K(o=-0.018,f=-2.1!) USER MOD Single : A 40 GLN : amide:sc= -0.499 X(o=-0.5,f=-0.5) USER MOD Single : A 43 GLN : amide:sc= -0.258 K(o=-0.26,f=-2.9!) USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 56:sc= -0.181 USER MOD Single : A 53 ASN : amide:sc= -0.749 K(o=-0.75,f=-0.05) 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 -23.630 -2.577 0.828 1.00 0.00 N ATOM 212 CA THR A 16 -22.605 -1.573 0.426 1.00 0.00 C ATOM 213 C THR A 16 -21.961 -0.951 1.669 1.00 0.00 C ATOM 214 O THR A 16 -20.819 -0.536 1.645 1.00 0.00 O ATOM 215 CB THR A 16 -23.371 -0.519 -0.380 1.00 0.00 C ATOM 216 OG1 THR A 16 -23.621 -1.018 -1.686 1.00 0.00 O ATOM 217 CG2 THR A 16 -22.541 0.763 -0.474 1.00 0.00 C ATOM 0 HA THR A 16 -21.798 -2.015 -0.158 1.00 0.00 H new ATOM 0 HB THR A 16 -24.316 -0.299 0.116 1.00 0.00 H new ATOM 0 HG1 THR A 16 -24.113 -0.347 -2.204 1.00 0.00 H new ATOM 0 HG21 THR A 16 -23.089 1.510 -1.048 1.00 0.00 H new ATOM 0 HG22 THR A 16 -22.348 1.145 0.528 1.00 0.00 H new ATOM 0 HG23 THR A 16 -21.594 0.548 -0.969 1.00 0.00 H new ATOM 225 N GLU A 17 -22.680 -0.886 2.758 1.00 0.00 N ATOM 226 CA GLU A 17 -22.105 -0.298 3.994 1.00 0.00 C ATOM 227 C GLU A 17 -20.874 -1.095 4.428 1.00 0.00 C ATOM 228 O GLU A 17 -19.826 -0.542 4.702 1.00 0.00 O ATOM 229 CB GLU A 17 -23.215 -0.408 5.041 1.00 0.00 C ATOM 230 CG GLU A 17 -23.646 0.992 5.481 1.00 0.00 C ATOM 231 CD GLU A 17 -23.951 1.845 4.248 1.00 0.00 C ATOM 232 OE1 GLU A 17 -25.074 1.788 3.776 1.00 0.00 O ATOM 233 OE2 GLU A 17 -23.055 2.539 3.797 1.00 0.00 O ATOM 0 H GLU A 17 -23.641 -1.216 2.841 1.00 0.00 H new ATOM 0 HA GLU A 17 -21.784 0.734 3.853 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -24.066 -0.948 4.627 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -22.863 -0.978 5.901 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -24.527 0.929 6.119 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -22.857 1.458 6.072 1.00 0.00 H new ATOM 240 N ARG A 18 -20.993 -2.394 4.488 1.00 0.00 N ATOM 241 CA ARG A 18 -19.830 -3.231 4.901 1.00 0.00 C ATOM 242 C ARG A 18 -18.757 -3.211 3.810 1.00 0.00 C ATOM 243 O ARG A 18 -17.576 -3.156 4.089 1.00 0.00 O ATOM 244 CB ARG A 18 -20.397 -4.640 5.071 1.00 0.00 C ATOM 245 CG ARG A 18 -19.247 -5.646 5.156 1.00 0.00 C ATOM 246 CD ARG A 18 -19.807 -7.069 5.093 1.00 0.00 C ATOM 247 NE ARG A 18 -20.483 -7.274 6.404 1.00 0.00 N ATOM 248 CZ ARG A 18 -20.078 -8.221 7.206 1.00 0.00 C ATOM 249 NH1 ARG A 18 -18.801 -8.443 7.360 1.00 0.00 N ATOM 250 NH2 ARG A 18 -20.949 -8.945 7.853 1.00 0.00 N ATOM 0 H ARG A 18 -21.844 -2.911 4.269 1.00 0.00 H new ATOM 0 HA ARG A 18 -19.362 -2.869 5.816 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -21.007 -4.692 5.973 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -21.048 -4.885 4.232 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -18.546 -5.483 4.337 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -18.692 -5.503 6.083 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -20.508 -7.181 4.266 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -19.013 -7.800 4.940 1.00 0.00 H new ATOM 0 HE ARG A 18 -21.262 -6.675 6.675 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -18.120 -7.877 6.854 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -18.484 -9.183 7.987 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -21.947 -8.771 7.732 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -20.632 -9.685 8.480 1.00 0.00 H new ATOM 264 N MET A 19 -19.159 -3.255 2.569 1.00 0.00 N ATOM 265 CA MET A 19 -18.160 -3.237 1.463 1.00 0.00 C ATOM 266 C MET A 19 -17.334 -1.951 1.524 1.00 0.00 C ATOM 267 O MET A 19 -16.137 -1.961 1.318 1.00 0.00 O ATOM 268 CB MET A 19 -18.987 -3.286 0.178 1.00 0.00 C ATOM 269 CG MET A 19 -18.341 -4.260 -0.809 1.00 0.00 C ATOM 270 SD MET A 19 -18.781 -5.957 -0.358 1.00 0.00 S ATOM 271 CE MET A 19 -20.473 -5.930 -1.000 1.00 0.00 C ATOM 0 H MET A 19 -20.134 -3.303 2.274 1.00 0.00 H new ATOM 0 HA MET A 19 -17.459 -4.069 1.524 1.00 0.00 H new ATOM 0 HB2 MET A 19 -20.006 -3.601 0.401 1.00 0.00 H new ATOM 0 HB3 MET A 19 -19.050 -2.292 -0.264 1.00 0.00 H new ATOM 0 HG2 MET A 19 -18.677 -4.043 -1.823 1.00 0.00 H new ATOM 0 HG3 MET A 19 -17.258 -4.139 -0.799 1.00 0.00 H new ATOM 0 HE1 MET A 19 -21.171 -6.160 -0.195 1.00 0.00 H new ATOM 0 HE2 MET A 19 -20.694 -4.941 -1.401 1.00 0.00 H new ATOM 0 HE3 MET A 19 -20.574 -6.673 -1.791 1.00 0.00 H new ATOM 281 N MET A 20 -17.961 -0.843 1.814 1.00 0.00 N ATOM 282 CA MET A 20 -17.203 0.435 1.896 1.00 0.00 C ATOM 283 C MET A 20 -16.233 0.377 3.076 1.00 0.00 C ATOM 284 O MET A 20 -15.059 0.659 2.945 1.00 0.00 O ATOM 285 CB MET A 20 -18.262 1.515 2.119 1.00 0.00 C ATOM 286 CG MET A 20 -18.571 2.210 0.792 1.00 0.00 C ATOM 287 SD MET A 20 -19.756 3.549 1.072 1.00 0.00 S ATOM 288 CE MET A 20 -20.858 2.648 2.189 1.00 0.00 C ATOM 0 H MET A 20 -18.962 -0.769 1.997 1.00 0.00 H new ATOM 0 HA MET A 20 -16.614 0.633 1.000 1.00 0.00 H new ATOM 0 HB2 MET A 20 -19.169 1.070 2.528 1.00 0.00 H new ATOM 0 HB3 MET A 20 -17.906 2.243 2.848 1.00 0.00 H new ATOM 0 HG2 MET A 20 -17.655 2.607 0.355 1.00 0.00 H new ATOM 0 HG3 MET A 20 -18.979 1.492 0.080 1.00 0.00 H new ATOM 0 HE1 MET A 20 -21.842 3.117 2.186 1.00 0.00 H new ATOM 0 HE2 MET A 20 -20.948 1.614 1.856 1.00 0.00 H new ATOM 0 HE3 MET A 20 -20.449 2.669 3.199 1.00 0.00 H new ATOM 298 N ARG A 21 -16.719 0.006 4.229 1.00 0.00 N ATOM 299 CA ARG A 21 -15.832 -0.080 5.417 1.00 0.00 C ATOM 300 C ARG A 21 -14.681 -1.052 5.144 1.00 0.00 C ATOM 301 O ARG A 21 -13.599 -0.915 5.679 1.00 0.00 O ATOM 302 CB ARG A 21 -16.724 -0.605 6.542 1.00 0.00 C ATOM 303 CG ARG A 21 -15.980 -0.504 7.874 1.00 0.00 C ATOM 304 CD ARG A 21 -15.794 0.969 8.246 1.00 0.00 C ATOM 305 NE ARG A 21 -17.176 1.498 8.418 1.00 0.00 N ATOM 306 CZ ARG A 21 -17.373 2.783 8.530 1.00 0.00 C ATOM 307 NH1 ARG A 21 -17.036 3.582 7.555 1.00 0.00 N ATOM 308 NH2 ARG A 21 -17.906 3.269 9.617 1.00 0.00 N ATOM 0 H ARG A 21 -17.694 -0.241 4.397 1.00 0.00 H new ATOM 0 HA ARG A 21 -15.384 0.881 5.670 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -17.649 -0.030 6.586 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -17.002 -1.641 6.346 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.539 -1.019 8.655 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.010 -0.996 7.799 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.213 1.075 9.162 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.258 1.509 7.465 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.968 0.856 8.448 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.619 3.202 6.705 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -17.190 4.587 7.642 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -18.169 2.644 10.379 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -18.060 4.274 9.704 1.00 0.00 H new ATOM 322 N ILE A 22 -14.907 -2.035 4.313 1.00 0.00 N ATOM 323 CA ILE A 22 -13.826 -3.015 4.006 1.00 0.00 C ATOM 324 C ILE A 22 -12.847 -2.421 2.991 1.00 0.00 C ATOM 325 O ILE A 22 -11.653 -2.632 3.068 1.00 0.00 O ATOM 326 CB ILE A 22 -14.545 -4.226 3.413 1.00 0.00 C ATOM 327 CG1 ILE A 22 -15.246 -5.000 4.532 1.00 0.00 C ATOM 328 CG2 ILE A 22 -13.529 -5.137 2.724 1.00 0.00 C ATOM 329 CD1 ILE A 22 -14.201 -5.709 5.395 1.00 0.00 C ATOM 0 H ILE A 22 -15.792 -2.201 3.835 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.245 -3.279 4.890 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.283 -3.889 2.685 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -15.837 -4.319 5.144 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -15.937 -5.728 4.107 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -14.043 -6.001 2.301 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -13.028 -4.587 1.927 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -12.791 -5.474 3.451 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -14.700 -6.260 6.192 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -13.629 -6.402 4.778 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -13.528 -4.971 5.831 1.00 0.00 H new ATOM 341 N ASN A 23 -13.342 -1.679 2.038 1.00 0.00 N ATOM 342 CA ASN A 23 -12.438 -1.072 1.019 1.00 0.00 C ATOM 343 C ASN A 23 -11.488 -0.074 1.685 1.00 0.00 C ATOM 344 O ASN A 23 -10.351 0.078 1.285 1.00 0.00 O ATOM 345 CB ASN A 23 -13.368 -0.357 0.039 1.00 0.00 C ATOM 346 CG ASN A 23 -13.709 -1.295 -1.120 1.00 0.00 C ATOM 347 OD1 ASN A 23 -13.651 -2.501 -0.978 1.00 0.00 O ATOM 348 ND2 ASN A 23 -14.064 -0.791 -2.270 1.00 0.00 N ATOM 0 H ASN A 23 -14.333 -1.467 1.921 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.818 -1.817 0.520 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -14.280 -0.045 0.548 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -12.889 0.546 -0.339 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.293 -1.409 -3.049 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -14.113 0.221 -2.390 1.00 0.00 H new ATOM 355 N TRP A 24 -11.944 0.607 2.701 1.00 0.00 N ATOM 356 CA TRP A 24 -11.065 1.592 3.392 1.00 0.00 C ATOM 357 C TRP A 24 -10.110 0.866 4.343 1.00 0.00 C ATOM 358 O TRP A 24 -8.914 1.085 4.325 1.00 0.00 O ATOM 359 CB TRP A 24 -12.019 2.494 4.176 1.00 0.00 C ATOM 360 CG TRP A 24 -11.722 3.928 3.862 1.00 0.00 C ATOM 361 CD1 TRP A 24 -11.767 4.950 4.751 1.00 0.00 C ATOM 362 CD2 TRP A 24 -11.335 4.515 2.585 1.00 0.00 C ATOM 363 NE1 TRP A 24 -11.432 6.123 4.100 1.00 0.00 N ATOM 364 CE2 TRP A 24 -11.157 5.907 2.764 1.00 0.00 C ATOM 365 CE3 TRP A 24 -11.123 3.980 1.301 1.00 0.00 C ATOM 366 CZ2 TRP A 24 -10.782 6.739 1.708 1.00 0.00 C ATOM 367 CZ3 TRP A 24 -10.746 4.814 0.236 1.00 0.00 C ATOM 368 CH2 TRP A 24 -10.576 6.191 0.439 1.00 0.00 C ATOM 0 H TRP A 24 -12.887 0.524 3.082 1.00 0.00 H new ATOM 0 HA TRP A 24 -10.450 2.160 2.694 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -13.052 2.261 3.918 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.910 2.315 5.246 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.023 4.863 5.797 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -11.393 7.037 4.552 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -11.251 2.921 1.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -10.652 7.799 1.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -10.586 4.392 -0.745 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -10.286 6.827 -0.384 1.00 0.00 H new ATOM 379 N LYS A 25 -10.629 0.000 5.170 1.00 0.00 N ATOM 380 CA LYS A 25 -9.751 -0.742 6.119 1.00 0.00 C ATOM 381 C LYS A 25 -8.757 -1.613 5.346 1.00 0.00 C ATOM 382 O LYS A 25 -7.644 -1.835 5.780 1.00 0.00 O ATOM 383 CB LYS A 25 -10.702 -1.613 6.941 1.00 0.00 C ATOM 384 CG LYS A 25 -9.898 -2.660 7.714 1.00 0.00 C ATOM 385 CD LYS A 25 -10.838 -3.461 8.617 1.00 0.00 C ATOM 386 CE LYS A 25 -10.029 -4.488 9.413 1.00 0.00 C ATOM 387 NZ LYS A 25 -10.706 -5.790 9.158 1.00 0.00 N ATOM 0 H LYS A 25 -11.622 -0.226 5.230 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.165 -0.073 6.749 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.272 -0.994 7.633 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.421 -2.103 6.285 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.387 -3.327 7.020 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.128 -2.173 8.313 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.365 -2.791 9.297 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.595 -3.965 8.016 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.990 -4.512 9.085 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.022 -4.248 10.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.209 -6.546 9.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.692 -5.739 9.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.691 -5.995 8.139 1.00 0.00 H new ATOM 401 N LYS A 26 -9.150 -2.105 4.203 1.00 0.00 N ATOM 402 CA LYS A 26 -8.226 -2.959 3.403 1.00 0.00 C ATOM 403 C LYS A 26 -7.198 -2.087 2.679 1.00 0.00 C ATOM 404 O LYS A 26 -6.008 -2.201 2.896 1.00 0.00 O ATOM 405 CB LYS A 26 -9.124 -3.679 2.396 1.00 0.00 C ATOM 406 CG LYS A 26 -8.258 -4.371 1.342 1.00 0.00 C ATOM 407 CD LYS A 26 -9.156 -4.998 0.274 1.00 0.00 C ATOM 408 CE LYS A 26 -8.491 -4.862 -1.098 1.00 0.00 C ATOM 409 NZ LYS A 26 -7.877 -6.192 -1.361 1.00 0.00 N ATOM 0 H LYS A 26 -10.070 -1.953 3.789 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.668 -3.660 4.024 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.747 -4.412 2.908 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.797 -2.967 1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.579 -3.651 0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.641 -5.138 1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.331 -6.049 0.502 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.129 -4.507 0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.220 -4.605 -1.866 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.739 -4.073 -1.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.401 -6.178 -2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.183 -6.407 -0.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.618 -6.922 -1.364 1.00 0.00 H new ATOM 423 N TRP A 27 -7.649 -1.216 1.818 1.00 0.00 N ATOM 424 CA TRP A 27 -6.702 -0.336 1.078 1.00 0.00 C ATOM 425 C TRP A 27 -5.611 0.183 2.018 1.00 0.00 C ATOM 426 O TRP A 27 -4.436 0.117 1.716 1.00 0.00 O ATOM 427 CB TRP A 27 -7.559 0.821 0.562 1.00 0.00 C ATOM 428 CG TRP A 27 -6.762 1.638 -0.404 1.00 0.00 C ATOM 429 CD1 TRP A 27 -5.705 2.415 -0.076 1.00 0.00 C ATOM 430 CD2 TRP A 27 -6.940 1.774 -1.844 1.00 0.00 C ATOM 431 NE1 TRP A 27 -5.221 3.019 -1.223 1.00 0.00 N ATOM 432 CE2 TRP A 27 -5.949 2.655 -2.338 1.00 0.00 C ATOM 433 CE3 TRP A 27 -7.854 1.223 -2.759 1.00 0.00 C ATOM 434 CZ2 TRP A 27 -5.869 2.979 -3.693 1.00 0.00 C ATOM 435 CZ3 TRP A 27 -7.777 1.547 -4.124 1.00 0.00 C ATOM 436 CH2 TRP A 27 -6.786 2.423 -4.590 1.00 0.00 C ATOM 0 H TRP A 27 -8.634 -1.076 1.595 1.00 0.00 H new ATOM 0 HA TRP A 27 -6.197 -0.864 0.269 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -8.455 0.435 0.076 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -7.890 1.442 1.394 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -5.304 2.543 0.919 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -4.424 3.655 -1.242 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -8.620 0.546 -2.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -5.104 3.655 -4.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.485 1.119 -4.818 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.731 2.668 -5.640 1.00 0.00 H new ATOM 447 N TRP A 28 -5.988 0.700 3.156 1.00 0.00 N ATOM 448 CA TRP A 28 -4.967 1.223 4.110 1.00 0.00 C ATOM 449 C TRP A 28 -4.167 0.067 4.717 1.00 0.00 C ATOM 450 O TRP A 28 -2.957 0.122 4.813 1.00 0.00 O ATOM 451 CB TRP A 28 -5.763 1.951 5.194 1.00 0.00 C ATOM 452 CG TRP A 28 -5.331 3.381 5.253 1.00 0.00 C ATOM 453 CD1 TRP A 28 -4.848 4.001 6.354 1.00 0.00 C ATOM 454 CD2 TRP A 28 -5.333 4.377 4.190 1.00 0.00 C ATOM 455 NE1 TRP A 28 -4.553 5.315 6.034 1.00 0.00 N ATOM 456 CE2 TRP A 28 -4.835 5.594 4.712 1.00 0.00 C ATOM 457 CE3 TRP A 28 -5.714 4.342 2.836 1.00 0.00 C ATOM 458 CZ2 TRP A 28 -4.720 6.737 3.919 1.00 0.00 C ATOM 459 CZ3 TRP A 28 -5.599 5.491 2.035 1.00 0.00 C ATOM 460 CH2 TRP A 28 -5.103 6.685 2.576 1.00 0.00 C ATOM 0 H TRP A 28 -6.956 0.783 3.466 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.251 1.884 3.621 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -6.830 1.891 4.979 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.605 1.472 6.160 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.714 3.545 7.324 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.174 5.994 6.694 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.097 3.427 2.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.338 7.655 4.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.894 5.454 0.997 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.017 7.565 1.955 1.00 0.00 H new ATOM 471 N GLN A 29 -4.831 -0.980 5.126 1.00 0.00 N ATOM 472 CA GLN A 29 -4.101 -2.136 5.723 1.00 0.00 C ATOM 473 C GLN A 29 -3.010 -2.616 4.765 1.00 0.00 C ATOM 474 O GLN A 29 -1.839 -2.617 5.090 1.00 0.00 O ATOM 475 CB GLN A 29 -5.162 -3.220 5.917 1.00 0.00 C ATOM 476 CG GLN A 29 -4.529 -4.439 6.590 1.00 0.00 C ATOM 477 CD GLN A 29 -4.559 -5.627 5.627 1.00 0.00 C ATOM 478 OE1 GLN A 29 -5.431 -6.470 5.710 1.00 0.00 O ATOM 479 NE2 GLN A 29 -3.636 -5.732 4.710 1.00 0.00 N ATOM 0 H GLN A 29 -5.844 -1.085 5.073 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.611 -1.877 6.662 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.980 -2.838 6.528 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.588 -3.503 4.955 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.501 -4.216 6.877 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.070 -4.685 7.504 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.904 -5.025 4.640 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.647 -6.521 4.064 1.00 0.00 H new ATOM 488 N VAL A 30 -3.384 -3.020 3.582 1.00 0.00 N ATOM 489 CA VAL A 30 -2.367 -3.495 2.601 1.00 0.00 C ATOM 490 C VAL A 30 -1.402 -2.356 2.262 1.00 0.00 C ATOM 491 O VAL A 30 -0.262 -2.579 1.906 1.00 0.00 O ATOM 492 CB VAL A 30 -3.167 -3.907 1.366 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.207 -4.314 0.247 1.00 0.00 C ATOM 494 CG2 VAL A 30 -4.070 -5.092 1.718 1.00 0.00 C ATOM 0 H VAL A 30 -4.349 -3.042 3.252 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.768 -4.320 2.988 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.778 -3.068 1.032 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.778 -4.608 -0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.562 -3.472 -0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.596 -5.153 0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.642 -5.388 0.838 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.457 -5.930 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.755 -4.803 2.516 1.00 0.00 H new ATOM 504 N PHE A 31 -1.853 -1.137 2.373 1.00 0.00 N ATOM 505 CA PHE A 31 -0.966 0.021 2.061 1.00 0.00 C ATOM 506 C PHE A 31 0.154 0.118 3.102 1.00 0.00 C ATOM 507 O PHE A 31 1.320 0.184 2.769 1.00 0.00 O ATOM 508 CB PHE A 31 -1.879 1.251 2.140 1.00 0.00 C ATOM 509 CG PHE A 31 -1.060 2.500 1.919 1.00 0.00 C ATOM 510 CD1 PHE A 31 0.078 2.456 1.104 1.00 0.00 C ATOM 511 CD2 PHE A 31 -1.437 3.700 2.532 1.00 0.00 C ATOM 512 CE1 PHE A 31 0.839 3.614 0.903 1.00 0.00 C ATOM 513 CE2 PHE A 31 -0.676 4.858 2.330 1.00 0.00 C ATOM 514 CZ PHE A 31 0.462 4.815 1.516 1.00 0.00 C ATOM 0 H PHE A 31 -2.799 -0.892 2.667 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.490 -0.071 1.085 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.666 1.182 1.389 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.369 1.292 3.113 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.368 1.530 0.631 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.315 3.733 3.161 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.717 3.581 0.275 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -0.967 5.785 2.802 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.049 5.708 1.361 1.00 0.00 H new ATOM 524 N TYR A 32 -0.192 0.128 4.360 1.00 0.00 N ATOM 525 CA TYR A 32 0.853 0.222 5.420 1.00 0.00 C ATOM 526 C TYR A 32 1.811 -0.969 5.326 1.00 0.00 C ATOM 527 O TYR A 32 3.007 -0.829 5.484 1.00 0.00 O ATOM 528 CB TYR A 32 0.082 0.187 6.740 1.00 0.00 C ATOM 529 CG TYR A 32 0.037 1.575 7.334 1.00 0.00 C ATOM 530 CD1 TYR A 32 -0.181 2.683 6.507 1.00 0.00 C ATOM 531 CD2 TYR A 32 0.215 1.753 8.711 1.00 0.00 C ATOM 532 CE1 TYR A 32 -0.223 3.970 7.058 1.00 0.00 C ATOM 533 CE2 TYR A 32 0.173 3.039 9.262 1.00 0.00 C ATOM 534 CZ TYR A 32 -0.046 4.148 8.435 1.00 0.00 C ATOM 535 OH TYR A 32 -0.087 5.416 8.977 1.00 0.00 O ATOM 0 H TYR A 32 -1.152 0.075 4.700 1.00 0.00 H new ATOM 0 HA TYR A 32 1.458 1.124 5.325 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.930 -0.181 6.573 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.561 -0.502 7.435 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.317 2.546 5.444 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.385 0.898 9.348 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.392 4.825 6.420 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.309 3.176 10.325 1.00 0.00 H new ATOM 0 HH TYR A 32 0.053 5.362 9.945 1.00 0.00 H new ATOM 545 N THR A 33 1.294 -2.139 5.070 1.00 0.00 N ATOM 546 CA THR A 33 2.177 -3.336 4.966 1.00 0.00 C ATOM 547 C THR A 33 3.025 -3.259 3.694 1.00 0.00 C ATOM 548 O THR A 33 4.206 -3.545 3.706 1.00 0.00 O ATOM 549 CB THR A 33 1.222 -4.529 4.904 1.00 0.00 C ATOM 550 OG1 THR A 33 -0.008 -4.181 5.523 1.00 0.00 O ATOM 551 CG2 THR A 33 1.844 -5.722 5.633 1.00 0.00 C ATOM 0 H THR A 33 0.300 -2.318 4.928 1.00 0.00 H new ATOM 0 HA THR A 33 2.870 -3.412 5.804 1.00 0.00 H new ATOM 0 HB THR A 33 1.042 -4.797 3.863 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.656 -3.915 4.837 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.162 -6.571 5.588 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.787 -5.988 5.156 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.026 -5.457 6.675 1.00 0.00 H new ATOM 559 N VAL A 34 2.433 -2.873 2.597 1.00 0.00 N ATOM 560 CA VAL A 34 3.208 -2.777 1.328 1.00 0.00 C ATOM 561 C VAL A 34 4.357 -1.777 1.485 1.00 0.00 C ATOM 562 O VAL A 34 5.500 -2.082 1.205 1.00 0.00 O ATOM 563 CB VAL A 34 2.204 -2.281 0.288 1.00 0.00 C ATOM 564 CG1 VAL A 34 2.947 -1.875 -0.985 1.00 0.00 C ATOM 565 CG2 VAL A 34 1.212 -3.400 -0.037 1.00 0.00 C ATOM 0 H VAL A 34 1.447 -2.620 2.525 1.00 0.00 H new ATOM 0 HA VAL A 34 3.653 -3.730 1.042 1.00 0.00 H new ATOM 0 HB VAL A 34 1.665 -1.421 0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.231 -1.521 -1.727 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.655 -1.079 -0.755 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.486 -2.735 -1.382 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.496 -3.047 -0.779 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.751 -4.260 -0.434 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.682 -3.691 0.870 1.00 0.00 H new ATOM 575 N VAL A 35 4.063 -0.587 1.932 1.00 0.00 N ATOM 576 CA VAL A 35 5.142 0.428 2.107 1.00 0.00 C ATOM 577 C VAL A 35 6.179 -0.077 3.112 1.00 0.00 C ATOM 578 O VAL A 35 7.370 0.040 2.901 1.00 0.00 O ATOM 579 CB VAL A 35 4.435 1.674 2.642 1.00 0.00 C ATOM 580 CG1 VAL A 35 5.382 2.873 2.562 1.00 0.00 C ATOM 581 CG2 VAL A 35 3.189 1.957 1.800 1.00 0.00 C ATOM 0 H VAL A 35 3.125 -0.273 2.183 1.00 0.00 H new ATOM 0 HA VAL A 35 5.673 0.633 1.177 1.00 0.00 H new ATOM 0 HB VAL A 35 4.144 1.506 3.679 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.878 3.761 2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.271 2.675 3.161 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.673 3.038 1.525 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.686 2.845 2.182 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.481 2.123 0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.512 1.105 1.854 1.00 0.00 H new ATOM 591 N ASP A 36 5.738 -0.644 4.202 1.00 0.00 N ATOM 592 CA ASP A 36 6.703 -1.159 5.213 1.00 0.00 C ATOM 593 C ASP A 36 7.560 -2.266 4.595 1.00 0.00 C ATOM 594 O ASP A 36 8.747 -2.355 4.837 1.00 0.00 O ATOM 595 CB ASP A 36 5.837 -1.716 6.343 1.00 0.00 C ATOM 596 CG ASP A 36 5.300 -0.562 7.191 1.00 0.00 C ATOM 597 OD1 ASP A 36 5.516 0.577 6.811 1.00 0.00 O ATOM 598 OD2 ASP A 36 4.682 -0.837 8.206 1.00 0.00 O ATOM 0 H ASP A 36 4.753 -0.772 4.435 1.00 0.00 H new ATOM 0 HA ASP A 36 7.384 -0.387 5.570 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.010 -2.294 5.931 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.422 -2.395 6.963 1.00 0.00 H new ATOM 603 N TYR A 37 6.966 -3.107 3.793 1.00 0.00 N ATOM 604 CA TYR A 37 7.746 -4.204 3.154 1.00 0.00 C ATOM 605 C TYR A 37 8.859 -3.613 2.286 1.00 0.00 C ATOM 606 O TYR A 37 9.970 -4.106 2.263 1.00 0.00 O ATOM 607 CB TYR A 37 6.735 -4.961 2.293 1.00 0.00 C ATOM 608 CG TYR A 37 7.467 -5.854 1.319 1.00 0.00 C ATOM 609 CD1 TYR A 37 8.358 -6.824 1.793 1.00 0.00 C ATOM 610 CD2 TYR A 37 7.254 -5.712 -0.057 1.00 0.00 C ATOM 611 CE1 TYR A 37 9.036 -7.652 0.890 1.00 0.00 C ATOM 612 CE2 TYR A 37 7.932 -6.539 -0.960 1.00 0.00 C ATOM 613 CZ TYR A 37 8.823 -7.509 -0.486 1.00 0.00 C ATOM 614 OH TYR A 37 9.492 -8.325 -1.376 1.00 0.00 O ATOM 0 H TYR A 37 5.975 -3.082 3.553 1.00 0.00 H new ATOM 0 HA TYR A 37 8.223 -4.857 3.885 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.078 -5.558 2.926 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.103 -4.257 1.752 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.522 -6.934 2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.566 -4.964 -0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 37 9.723 -8.401 1.255 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.768 -6.429 -2.022 1.00 0.00 H new ATOM 0 HH TYR A 37 9.229 -8.095 -2.292 1.00 0.00 H new ATOM 624 N VAL A 38 8.572 -2.556 1.575 1.00 0.00 N ATOM 625 CA VAL A 38 9.619 -1.935 0.716 1.00 0.00 C ATOM 626 C VAL A 38 10.707 -1.311 1.591 1.00 0.00 C ATOM 627 O VAL A 38 11.884 -1.532 1.386 1.00 0.00 O ATOM 628 CB VAL A 38 8.890 -0.859 -0.087 1.00 0.00 C ATOM 629 CG1 VAL A 38 9.866 -0.198 -1.062 1.00 0.00 C ATOM 630 CG2 VAL A 38 7.743 -1.499 -0.872 1.00 0.00 C ATOM 0 H VAL A 38 7.661 -2.098 1.552 1.00 0.00 H new ATOM 0 HA VAL A 38 10.108 -2.661 0.066 1.00 0.00 H new ATOM 0 HB VAL A 38 8.492 -0.107 0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.345 0.569 -1.634 1.00 0.00 H new ATOM 0 HG12 VAL A 38 10.684 0.258 -0.505 1.00 0.00 H new ATOM 0 HG13 VAL A 38 10.265 -0.950 -1.743 1.00 0.00 H new ATOM 0 HG21 VAL A 38 7.222 -0.732 -1.445 1.00 0.00 H new ATOM 0 HG22 VAL A 38 8.143 -2.252 -1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 38 7.046 -1.970 -0.179 1.00 0.00 H new ATOM 640 N ASN A 39 10.326 -0.540 2.572 1.00 0.00 N ATOM 641 CA ASN A 39 11.345 0.085 3.462 1.00 0.00 C ATOM 642 C ASN A 39 12.213 -1.006 4.092 1.00 0.00 C ATOM 643 O ASN A 39 13.354 -0.782 4.444 1.00 0.00 O ATOM 644 CB ASN A 39 10.541 0.821 4.534 1.00 0.00 C ATOM 645 CG ASN A 39 11.462 1.773 5.299 1.00 0.00 C ATOM 646 OD1 ASN A 39 12.613 1.937 4.947 1.00 0.00 O ATOM 647 ND2 ASN A 39 11.001 2.412 6.339 1.00 0.00 N ATOM 0 H ASN A 39 9.356 -0.316 2.796 1.00 0.00 H new ATOM 0 HA ASN A 39 12.012 0.761 2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 39 9.726 1.379 4.073 1.00 0.00 H new ATOM 0 HB3 ASN A 39 10.089 0.105 5.221 1.00 0.00 H new ATOM 0 HD21 ASN A 39 11.607 3.049 6.856 1.00 0.00 H new ATOM 0 HD22 ASN A 39 10.035 2.275 6.635 1.00 0.00 H new ATOM 654 N GLN A 40 11.679 -2.190 4.229 1.00 0.00 N ATOM 655 CA GLN A 40 12.471 -3.301 4.829 1.00 0.00 C ATOM 656 C GLN A 40 13.530 -3.783 3.835 1.00 0.00 C ATOM 657 O GLN A 40 14.712 -3.771 4.119 1.00 0.00 O ATOM 658 CB GLN A 40 11.454 -4.408 5.109 1.00 0.00 C ATOM 659 CG GLN A 40 10.684 -4.082 6.391 1.00 0.00 C ATOM 660 CD GLN A 40 11.665 -3.954 7.558 1.00 0.00 C ATOM 661 OE1 GLN A 40 11.789 -2.901 8.150 1.00 0.00 O ATOM 662 NE2 GLN A 40 12.374 -4.991 7.915 1.00 0.00 N ATOM 0 H GLN A 40 10.729 -2.435 3.951 1.00 0.00 H new ATOM 0 HA GLN A 40 12.996 -2.995 5.734 1.00 0.00 H new ATOM 0 HB2 GLN A 40 10.763 -4.502 4.271 1.00 0.00 H new ATOM 0 HB3 GLN A 40 11.963 -5.366 5.212 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.127 -3.153 6.267 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.955 -4.865 6.599 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.270 -5.876 7.418 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.032 -4.916 8.691 1.00 0.00 H new ATOM 671 N ILE A 41 13.119 -4.199 2.667 1.00 0.00 N ATOM 672 CA ILE A 41 14.111 -4.670 1.659 1.00 0.00 C ATOM 673 C ILE A 41 15.052 -3.522 1.293 1.00 0.00 C ATOM 674 O ILE A 41 16.208 -3.727 0.977 1.00 0.00 O ATOM 675 CB ILE A 41 13.280 -5.095 0.449 1.00 0.00 C ATOM 676 CG1 ILE A 41 12.321 -6.215 0.858 1.00 0.00 C ATOM 677 CG2 ILE A 41 14.209 -5.599 -0.657 1.00 0.00 C ATOM 678 CD1 ILE A 41 11.497 -6.651 -0.355 1.00 0.00 C ATOM 0 H ILE A 41 12.144 -4.233 2.369 1.00 0.00 H new ATOM 0 HA ILE A 41 14.728 -5.489 2.028 1.00 0.00 H new ATOM 0 HB ILE A 41 12.709 -4.242 0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 41 12.882 -7.062 1.253 1.00 0.00 H new ATOM 0 HG13 ILE A 41 11.661 -5.870 1.654 1.00 0.00 H new ATOM 0 HG21 ILE A 41 13.616 -5.902 -1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 41 14.893 -4.802 -0.949 1.00 0.00 H new ATOM 0 HG23 ILE A 41 14.780 -6.452 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 41 10.814 -7.449 -0.063 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.925 -5.803 -0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 41 12.164 -7.013 -1.137 1.00 0.00 H new ATOM 690 N ILE A 42 14.564 -2.315 1.342 1.00 0.00 N ATOM 691 CA ILE A 42 15.423 -1.145 1.008 1.00 0.00 C ATOM 692 C ILE A 42 16.585 -1.060 2.000 1.00 0.00 C ATOM 693 O ILE A 42 17.739 -1.046 1.620 1.00 0.00 O ATOM 694 CB ILE A 42 14.499 0.065 1.145 1.00 0.00 C ATOM 695 CG1 ILE A 42 13.606 0.164 -0.101 1.00 0.00 C ATOM 696 CG2 ILE A 42 15.333 1.342 1.294 1.00 0.00 C ATOM 697 CD1 ILE A 42 14.381 0.808 -1.249 1.00 0.00 C ATOM 0 H ILE A 42 13.604 -2.087 1.600 1.00 0.00 H new ATOM 0 HA ILE A 42 15.860 -1.209 0.011 1.00 0.00 H new ATOM 0 HB ILE A 42 13.874 -0.052 2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 42 13.265 -0.829 -0.394 1.00 0.00 H new ATOM 0 HG13 ILE A 42 12.717 0.753 0.124 1.00 0.00 H new ATOM 0 HG21 ILE A 42 14.669 2.201 1.391 1.00 0.00 H new ATOM 0 HG22 ILE A 42 15.960 1.266 2.182 1.00 0.00 H new ATOM 0 HG23 ILE A 42 15.964 1.469 0.414 1.00 0.00 H new ATOM 0 HD11 ILE A 42 13.740 0.874 -2.128 1.00 0.00 H new ATOM 0 HD12 ILE A 42 14.700 1.808 -0.956 1.00 0.00 H new ATOM 0 HD13 ILE A 42 15.256 0.202 -1.483 1.00 0.00 H new ATOM 709 N GLN A 43 16.289 -1.013 3.270 1.00 0.00 N ATOM 710 CA GLN A 43 17.379 -0.940 4.283 1.00 0.00 C ATOM 711 C GLN A 43 18.356 -2.098 4.071 1.00 0.00 C ATOM 712 O GLN A 43 19.557 -1.929 4.126 1.00 0.00 O ATOM 713 CB GLN A 43 16.676 -1.068 5.635 1.00 0.00 C ATOM 714 CG GLN A 43 17.415 -0.225 6.676 1.00 0.00 C ATOM 715 CD GLN A 43 16.417 0.300 7.710 1.00 0.00 C ATOM 716 OE1 GLN A 43 15.235 0.382 7.443 1.00 0.00 O ATOM 717 NE2 GLN A 43 16.847 0.661 8.888 1.00 0.00 N ATOM 0 H GLN A 43 15.342 -1.022 3.649 1.00 0.00 H new ATOM 0 HA GLN A 43 17.953 -0.016 4.215 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.641 -0.737 5.551 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.652 -2.112 5.947 1.00 0.00 H new ATOM 0 HG2 GLN A 43 18.182 -0.824 7.167 1.00 0.00 H new ATOM 0 HG3 GLN A 43 17.924 0.608 6.190 1.00 0.00 H new ATOM 0 HE21 GLN A 43 17.840 0.592 9.112 1.00 0.00 H new ATOM 0 HE22 GLN A 43 16.190 1.012 9.585 1.00 0.00 H new ATOM 726 N LEU A 44 17.846 -3.275 3.824 1.00 0.00 N ATOM 727 CA LEU A 44 18.740 -4.444 3.603 1.00 0.00 C ATOM 728 C LEU A 44 19.602 -4.225 2.357 1.00 0.00 C ATOM 729 O LEU A 44 20.795 -4.453 2.367 1.00 0.00 O ATOM 730 CB LEU A 44 17.790 -5.620 3.400 1.00 0.00 C ATOM 731 CG LEU A 44 17.392 -6.197 4.759 1.00 0.00 C ATOM 732 CD1 LEU A 44 18.546 -7.031 5.319 1.00 0.00 C ATOM 733 CD2 LEU A 44 17.067 -5.061 5.734 1.00 0.00 C ATOM 0 H LEU A 44 16.848 -3.476 3.766 1.00 0.00 H new ATOM 0 HA LEU A 44 19.427 -4.608 4.433 1.00 0.00 H new ATOM 0 HB2 LEU A 44 16.902 -5.294 2.858 1.00 0.00 H new ATOM 0 HB3 LEU A 44 18.270 -6.388 2.794 1.00 0.00 H new ATOM 0 HG LEU A 44 16.511 -6.827 4.634 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.261 -7.442 6.288 1.00 0.00 H new ATOM 0 HD12 LEU A 44 18.773 -7.846 4.632 1.00 0.00 H new ATOM 0 HD13 LEU A 44 19.427 -6.400 5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 44 16.784 -5.480 6.700 1.00 0.00 H new ATOM 0 HD22 LEU A 44 17.944 -4.425 5.857 1.00 0.00 H new ATOM 0 HD23 LEU A 44 16.241 -4.468 5.340 1.00 0.00 H new ATOM 745 N MET A 45 19.005 -3.784 1.283 1.00 0.00 N ATOM 746 CA MET A 45 19.790 -3.551 0.037 1.00 0.00 C ATOM 747 C MET A 45 20.879 -2.502 0.285 1.00 0.00 C ATOM 748 O MET A 45 22.053 -2.761 0.112 1.00 0.00 O ATOM 749 CB MET A 45 18.773 -3.037 -0.982 1.00 0.00 C ATOM 750 CG MET A 45 18.866 -3.869 -2.262 1.00 0.00 C ATOM 751 SD MET A 45 18.069 -2.979 -3.621 1.00 0.00 S ATOM 752 CE MET A 45 17.099 -4.366 -4.262 1.00 0.00 C ATOM 0 H MET A 45 18.009 -3.575 1.214 1.00 0.00 H new ATOM 0 HA MET A 45 20.293 -4.454 -0.309 1.00 0.00 H new ATOM 0 HB2 MET A 45 17.766 -3.098 -0.569 1.00 0.00 H new ATOM 0 HB3 MET A 45 18.964 -1.987 -1.204 1.00 0.00 H new ATOM 0 HG2 MET A 45 19.910 -4.066 -2.505 1.00 0.00 H new ATOM 0 HG3 MET A 45 18.385 -4.836 -2.115 1.00 0.00 H new ATOM 0 HE1 MET A 45 16.517 -4.036 -5.123 1.00 0.00 H new ATOM 0 HE2 MET A 45 17.770 -5.170 -4.564 1.00 0.00 H new ATOM 0 HE3 MET A 45 16.425 -4.728 -3.486 1.00 0.00 H new ATOM 762 N SER A 46 20.498 -1.322 0.689 1.00 0.00 N ATOM 763 CA SER A 46 21.512 -0.259 0.948 1.00 0.00 C ATOM 764 C SER A 46 22.273 -0.559 2.242 1.00 0.00 C ATOM 765 O SER A 46 23.380 -0.100 2.443 1.00 0.00 O ATOM 766 CB SER A 46 20.706 1.031 1.087 1.00 0.00 C ATOM 767 OG SER A 46 19.914 1.219 -0.079 1.00 0.00 O ATOM 0 H SER A 46 19.529 -1.047 0.851 1.00 0.00 H new ATOM 0 HA SER A 46 22.254 -0.192 0.152 1.00 0.00 H new ATOM 0 HB2 SER A 46 20.068 0.981 1.970 1.00 0.00 H new ATOM 0 HB3 SER A 46 21.377 1.879 1.226 1.00 0.00 H new ATOM 0 HG SER A 46 19.394 2.045 0.008 1.00 0.00 H new ATOM 854 N SER A 51 26.781 2.980 1.560 1.00 0.00 N ATOM 855 CA SER A 51 25.909 3.188 0.369 1.00 0.00 C ATOM 856 C SER A 51 26.555 4.193 -0.589 1.00 0.00 C ATOM 857 O SER A 51 26.818 3.892 -1.737 1.00 0.00 O ATOM 858 CB SER A 51 24.600 3.744 0.928 1.00 0.00 C ATOM 859 OG SER A 51 23.655 2.689 1.047 1.00 0.00 O ATOM 0 HA SER A 51 25.752 2.268 -0.194 1.00 0.00 H new ATOM 0 HB2 SER A 51 24.773 4.204 1.901 1.00 0.00 H new ATOM 0 HB3 SER A 51 24.212 4.523 0.271 1.00 0.00 H new ATOM 0 HG SER A 51 24.032 1.973 1.601 1.00 0.00 H new ATOM 865 N LEU A 52 26.814 5.386 -0.126 1.00 0.00 N ATOM 866 CA LEU A 52 27.444 6.407 -1.011 1.00 0.00 C ATOM 867 C LEU A 52 28.806 5.910 -1.499 1.00 0.00 C ATOM 868 O LEU A 52 29.269 6.279 -2.561 1.00 0.00 O ATOM 869 CB LEU A 52 27.606 7.648 -0.133 1.00 0.00 C ATOM 870 CG LEU A 52 26.228 8.170 0.274 1.00 0.00 C ATOM 871 CD1 LEU A 52 26.382 9.500 1.014 1.00 0.00 C ATOM 872 CD2 LEU A 52 25.374 8.381 -0.979 1.00 0.00 C ATOM 0 H LEU A 52 26.617 5.697 0.825 1.00 0.00 H new ATOM 0 HA LEU A 52 26.845 6.614 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 52 28.191 7.405 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 52 28.154 8.420 -0.674 1.00 0.00 H new ATOM 0 HG LEU A 52 25.744 7.445 0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 52 25.399 9.871 1.304 1.00 0.00 H new ATOM 0 HD12 LEU A 52 26.991 9.352 1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 52 26.866 10.226 0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 52 24.391 8.753 -0.691 1.00 0.00 H new ATOM 0 HD22 LEU A 52 25.859 9.106 -1.632 1.00 0.00 H new ATOM 0 HD23 LEU A 52 25.263 7.434 -1.507 1.00 0.00 H new ATOM 884 N ASN A 53 29.449 5.069 -0.736 1.00 0.00 N ATOM 885 CA ASN A 53 30.779 4.545 -1.167 1.00 0.00 C ATOM 886 C ASN A 53 30.583 3.443 -2.210 1.00 0.00 C ATOM 887 O ASN A 53 31.442 3.190 -3.031 1.00 0.00 O ATOM 888 CB ASN A 53 31.433 3.979 0.101 1.00 0.00 C ATOM 889 CG ASN A 53 32.878 3.584 -0.207 1.00 0.00 C ATOM 890 OD1 ASN A 53 33.803 4.277 0.171 1.00 0.00 O ATOM 891 ND2 ASN A 53 33.115 2.492 -0.881 1.00 0.00 N ATOM 0 H ASN A 53 29.114 4.723 0.163 1.00 0.00 H new ATOM 0 HA ASN A 53 31.400 5.318 -1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 53 31.409 4.722 0.898 1.00 0.00 H new ATOM 0 HB3 ASN A 53 30.875 3.112 0.456 1.00 0.00 H new ATOM 0 HD21 ASN A 53 34.076 2.220 -1.090 1.00 0.00 H new ATOM 0 HD22 ASN A 53 32.340 1.910 -1.198 1.00 0.00 H new ATOM 898 N SER A 54 29.453 2.791 -2.188 1.00 0.00 N ATOM 899 CA SER A 54 29.197 1.713 -3.184 1.00 0.00 C ATOM 900 C SER A 54 28.859 2.335 -4.540 1.00 0.00 C ATOM 901 O SER A 54 29.238 1.831 -5.579 1.00 0.00 O ATOM 902 CB SER A 54 28.000 0.939 -2.634 1.00 0.00 C ATOM 903 OG SER A 54 27.685 -0.129 -3.518 1.00 0.00 O ATOM 0 H SER A 54 28.697 2.958 -1.524 1.00 0.00 H new ATOM 0 HA SER A 54 30.061 1.066 -3.331 1.00 0.00 H new ATOM 0 HB2 SER A 54 28.229 0.550 -1.642 1.00 0.00 H new ATOM 0 HB3 SER A 54 27.142 1.602 -2.526 1.00 0.00 H new ATOM 0 HG SER A 54 26.918 -0.629 -3.167 1.00 0.00 H new ATOM 909 N ALA A 55 28.154 3.434 -4.537 1.00 0.00 N ATOM 910 CA ALA A 55 27.798 4.094 -5.824 1.00 0.00 C ATOM 911 C ALA A 55 29.016 4.830 -6.387 1.00 0.00 C ATOM 912 O ALA A 55 29.262 4.827 -7.577 1.00 0.00 O ATOM 913 CB ALA A 55 26.688 5.084 -5.469 1.00 0.00 C ATOM 0 H ALA A 55 27.810 3.902 -3.699 1.00 0.00 H new ATOM 0 HA ALA A 55 27.476 3.380 -6.582 1.00 0.00 H new ATOM 0 HB1 ALA A 55 26.370 5.612 -6.368 1.00 0.00 H new ATOM 0 HB2 ALA A 55 25.840 4.544 -5.047 1.00 0.00 H new ATOM 0 HB3 ALA A 55 27.061 5.802 -4.739 1.00 0.00 H new ATOM 919 N ALA A 56 29.784 5.459 -5.538 1.00 0.00 N ATOM 920 CA ALA A 56 30.988 6.191 -6.024 1.00 0.00 C ATOM 921 C ALA A 56 32.018 5.200 -6.573 1.00 0.00 C ATOM 922 O ALA A 56 32.645 5.439 -7.586 1.00 0.00 O ATOM 923 CB ALA A 56 31.539 6.911 -4.792 1.00 0.00 C ATOM 0 H ALA A 56 29.630 5.497 -4.530 1.00 0.00 H new ATOM 0 HA ALA A 56 30.753 6.887 -6.830 1.00 0.00 H new ATOM 0 HB1 ALA A 56 32.430 7.475 -5.068 1.00 0.00 H new ATOM 0 HB2 ALA A 56 30.784 7.594 -4.402 1.00 0.00 H new ATOM 0 HB3 ALA A 56 31.796 6.178 -4.027 1.00 0.00 H new ATOM 929 N PHE A 57 32.195 4.089 -5.912 1.00 0.00 N ATOM 930 CA PHE A 57 33.181 3.082 -6.397 1.00 0.00 C ATOM 931 C PHE A 57 32.593 2.291 -7.568 1.00 0.00 C ATOM 932 O PHE A 57 33.309 1.757 -8.392 1.00 0.00 O ATOM 933 CB PHE A 57 33.431 2.164 -5.200 1.00 0.00 C ATOM 934 CG PHE A 57 34.835 1.613 -5.272 1.00 0.00 C ATOM 935 CD1 PHE A 57 35.897 2.329 -4.709 1.00 0.00 C ATOM 936 CD2 PHE A 57 35.074 0.385 -5.901 1.00 0.00 C ATOM 937 CE1 PHE A 57 37.199 1.818 -4.775 1.00 0.00 C ATOM 938 CE2 PHE A 57 36.376 -0.126 -5.968 1.00 0.00 C ATOM 939 CZ PHE A 57 37.438 0.591 -5.405 1.00 0.00 C ATOM 0 H PHE A 57 31.700 3.835 -5.057 1.00 0.00 H new ATOM 0 HA PHE A 57 34.102 3.543 -6.755 1.00 0.00 H new ATOM 0 HB2 PHE A 57 33.293 2.716 -4.270 1.00 0.00 H new ATOM 0 HB3 PHE A 57 32.708 1.348 -5.197 1.00 0.00 H new ATOM 0 HD1 PHE A 57 35.713 3.276 -4.223 1.00 0.00 H new ATOM 0 HD2 PHE A 57 34.254 -0.168 -6.335 1.00 0.00 H new ATOM 0 HE1 PHE A 57 38.019 2.370 -4.340 1.00 0.00 H new ATOM 0 HE2 PHE A 57 36.561 -1.073 -6.454 1.00 0.00 H new ATOM 0 HZ PHE A 57 38.442 0.197 -5.457 1.00 0.00 H new ATOM 949 N TYR A 58 31.292 2.213 -7.648 1.00 0.00 N ATOM 950 CA TYR A 58 30.658 1.458 -8.767 1.00 0.00 C ATOM 951 C TYR A 58 30.440 2.380 -9.970 1.00 0.00 C ATOM 952 O TYR A 58 30.142 1.934 -11.060 1.00 0.00 O ATOM 953 CB TYR A 58 29.318 0.977 -8.210 1.00 0.00 C ATOM 954 CG TYR A 58 28.728 -0.057 -9.139 1.00 0.00 C ATOM 955 CD1 TYR A 58 28.043 0.347 -10.291 1.00 0.00 C ATOM 956 CD2 TYR A 58 28.866 -1.419 -8.849 1.00 0.00 C ATOM 957 CE1 TYR A 58 27.496 -0.611 -11.153 1.00 0.00 C ATOM 958 CE2 TYR A 58 28.319 -2.378 -9.710 1.00 0.00 C ATOM 959 CZ TYR A 58 27.634 -1.973 -10.862 1.00 0.00 C ATOM 960 OH TYR A 58 27.095 -2.918 -11.712 1.00 0.00 O ATOM 0 H TYR A 58 30.641 2.639 -6.988 1.00 0.00 H new ATOM 0 HA TYR A 58 31.278 0.630 -9.110 1.00 0.00 H new ATOM 0 HB2 TYR A 58 29.457 0.551 -7.216 1.00 0.00 H new ATOM 0 HB3 TYR A 58 28.633 1.818 -8.103 1.00 0.00 H new ATOM 0 HD1 TYR A 58 27.936 1.398 -10.515 1.00 0.00 H new ATOM 0 HD2 TYR A 58 29.395 -1.731 -7.960 1.00 0.00 H new ATOM 0 HE1 TYR A 58 26.968 -0.299 -12.042 1.00 0.00 H new ATOM 0 HE2 TYR A 58 28.425 -3.429 -9.486 1.00 0.00 H new ATOM 0 HH TYR A 58 27.281 -3.815 -11.364 1.00 0.00 H new