USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 325 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 19 GLN : amide:sc=-0.00491 X(o=-0.0049,f=0) USER MOD Single : A 24 TYR OH : rot 16:sc= -2.11! USER MOD Single : A 28 HIS : no HD1:sc= -2.25 K(o=-2.2,f=-0.43) USER MOD Single : A 29 GLN : amide:sc= -4.8! C(o=-4.8!,f=-3!) USER MOD Single : A 30 GLN : amide:sc= -0.419 X(o=-0.42,f=-0.39) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot -69:sc= 0.604 USER MOD Single : A 41 GLN : amide:sc= -5.51! C(o=-5.5!,f=-8.3!) USER MOD Single : A 43 SER OG : rot 180:sc= -0.165 USER MOD Single : A 46 SER OG : rot 180:sc= -0.316 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0157 USER MOD Single : A 48 GLN : amide:sc= 0.054 X(o=0.054,f=-0.12) USER MOD Single : A 49 GLN : amide:sc= -0.0894 X(o=-0.089,f=-0.011) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.089 -4.101 -6.388 1.00 0.00 N ATOM 189 CA PRO A 16 -4.499 -4.170 -5.996 1.00 0.00 C ATOM 190 C PRO A 16 -5.357 -3.149 -6.736 1.00 0.00 C ATOM 191 O PRO A 16 -4.842 -2.309 -7.476 1.00 0.00 O ATOM 192 CB PRO A 16 -4.467 -3.857 -4.498 1.00 0.00 C ATOM 193 CG PRO A 16 -3.229 -3.052 -4.306 1.00 0.00 C ATOM 194 CD PRO A 16 -2.237 -3.571 -5.309 1.00 0.00 C ATOM 0 HA PRO A 16 -4.941 -5.138 -6.233 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.353 -3.301 -4.191 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.442 -4.770 -3.903 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.425 -1.991 -4.464 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.848 -3.158 -3.290 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.578 -2.781 -5.669 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.601 -4.346 -4.881 1.00 0.00 H new ATOM 202 N ASP A 17 -6.667 -3.224 -6.530 1.00 0.00 N ATOM 203 CA ASP A 17 -7.597 -2.304 -7.176 1.00 0.00 C ATOM 204 C ASP A 17 -8.302 -1.430 -6.144 1.00 0.00 C ATOM 205 O ASP A 17 -9.127 -1.912 -5.367 1.00 0.00 O ATOM 206 CB ASP A 17 -8.629 -3.081 -7.996 1.00 0.00 C ATOM 207 CG ASP A 17 -8.014 -4.241 -8.752 1.00 0.00 C ATOM 208 OD1 ASP A 17 -6.820 -4.149 -9.110 1.00 0.00 O ATOM 209 OD2 ASP A 17 -8.725 -5.240 -8.989 1.00 0.00 O ATOM 0 H ASP A 17 -7.109 -3.912 -5.921 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.026 -1.658 -7.843 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.408 -3.456 -7.332 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.110 -2.405 -8.703 1.00 0.00 H new ATOM 214 N ILE A 18 -7.970 -0.143 -6.141 1.00 0.00 N ATOM 215 CA ILE A 18 -8.572 0.798 -5.204 1.00 0.00 C ATOM 216 C ILE A 18 -9.854 1.396 -5.772 1.00 0.00 C ATOM 217 O ILE A 18 -10.711 1.874 -5.028 1.00 0.00 O ATOM 218 CB ILE A 18 -7.600 1.939 -4.849 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.159 1.423 -4.831 1.00 0.00 C ATOM 220 CG2 ILE A 18 -7.967 2.549 -3.505 1.00 0.00 C ATOM 221 CD1 ILE A 18 -5.926 0.315 -3.828 1.00 0.00 C ATOM 0 H ILE A 18 -7.288 0.272 -6.776 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.806 0.236 -4.300 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.679 2.714 -5.611 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.899 1.062 -5.826 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.488 2.252 -4.607 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.271 3.354 -3.268 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -8.980 2.948 -3.551 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.913 1.783 -2.731 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.884 -0.001 -3.871 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.154 0.678 -2.826 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.572 -0.531 -4.064 1.00 0.00 H new ATOM 233 N GLN A 19 -9.980 1.364 -7.095 1.00 0.00 N ATOM 234 CA GLN A 19 -11.159 1.902 -7.763 1.00 0.00 C ATOM 235 C GLN A 19 -12.436 1.346 -7.145 1.00 0.00 C ATOM 236 O GLN A 19 -13.391 2.074 -6.870 1.00 0.00 O ATOM 237 CB GLN A 19 -11.118 1.576 -9.257 1.00 0.00 C ATOM 238 CG GLN A 19 -10.482 2.669 -10.100 1.00 0.00 C ATOM 239 CD GLN A 19 -11.023 2.704 -11.516 1.00 0.00 C ATOM 240 OE1 GLN A 19 -10.330 2.346 -12.468 1.00 0.00 O ATOM 241 NE2 GLN A 19 -12.271 3.137 -11.661 1.00 0.00 N ATOM 0 H GLN A 19 -9.280 0.971 -7.725 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.156 2.984 -7.634 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.565 0.648 -9.403 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.134 1.401 -9.610 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.654 3.635 -9.625 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.403 2.517 -10.131 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.809 3.424 -10.844 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.690 3.182 -12.590 1.00 0.00 H new ATOM 250 N PRO A 20 -12.459 0.024 -6.919 1.00 0.00 N ATOM 251 CA PRO A 20 -13.614 -0.660 -6.330 1.00 0.00 C ATOM 252 C PRO A 20 -14.134 0.049 -5.085 1.00 0.00 C ATOM 253 O PRO A 20 -15.342 0.228 -4.918 1.00 0.00 O ATOM 254 CB PRO A 20 -13.062 -2.041 -5.967 1.00 0.00 C ATOM 255 CG PRO A 20 -11.928 -2.254 -6.909 1.00 0.00 C ATOM 256 CD PRO A 20 -11.357 -0.906 -7.221 1.00 0.00 C ATOM 0 HA PRO A 20 -14.462 -0.691 -7.015 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.727 -2.074 -4.930 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.822 -2.814 -6.081 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.171 -2.899 -6.462 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.270 -2.748 -7.819 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.477 -0.694 -6.613 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.048 -0.834 -8.264 1.00 0.00 H new ATOM 264 N LEU A 21 -13.218 0.453 -4.212 1.00 0.00 N ATOM 265 CA LEU A 21 -13.584 1.144 -2.981 1.00 0.00 C ATOM 266 C LEU A 21 -13.815 2.629 -3.239 1.00 0.00 C ATOM 267 O LEU A 21 -14.686 3.247 -2.628 1.00 0.00 O ATOM 268 CB LEU A 21 -12.492 0.962 -1.926 1.00 0.00 C ATOM 269 CG LEU A 21 -11.893 -0.440 -1.815 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.446 -0.369 -1.355 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.715 -1.297 -0.863 1.00 0.00 C ATOM 0 H LEU A 21 -12.215 0.314 -4.334 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.513 0.709 -2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.686 1.664 -2.141 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.903 1.237 -0.955 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.916 -0.902 -2.802 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.038 -1.377 -1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.864 0.208 -2.074 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.398 0.113 -0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.274 -2.292 -0.796 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.724 -0.837 0.125 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.736 -1.377 -1.235 1.00 0.00 H new ATOM 283 N GLU A 22 -13.030 3.196 -4.151 1.00 0.00 N ATOM 284 CA GLU A 22 -13.151 4.610 -4.489 1.00 0.00 C ATOM 285 C GLU A 22 -14.566 4.936 -4.960 1.00 0.00 C ATOM 286 O GLU A 22 -15.183 5.891 -4.488 1.00 0.00 O ATOM 287 CB GLU A 22 -12.141 4.984 -5.576 1.00 0.00 C ATOM 288 CG GLU A 22 -10.706 5.032 -5.081 1.00 0.00 C ATOM 289 CD GLU A 22 -9.838 5.970 -5.899 1.00 0.00 C ATOM 290 OE1 GLU A 22 -9.875 5.879 -7.144 1.00 0.00 O ATOM 291 OE2 GLU A 22 -9.123 6.795 -5.292 1.00 0.00 O ATOM 0 H GLU A 22 -12.305 2.699 -4.668 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.941 5.193 -3.592 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.212 4.263 -6.390 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.407 5.957 -5.988 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.696 5.350 -4.038 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.281 4.029 -5.113 1.00 0.00 H new ATOM 298 N ARG A 23 -15.072 4.138 -5.894 1.00 0.00 N ATOM 299 CA ARG A 23 -16.412 4.343 -6.430 1.00 0.00 C ATOM 300 C ARG A 23 -17.469 4.118 -5.353 1.00 0.00 C ATOM 301 O ARG A 23 -18.282 4.999 -5.073 1.00 0.00 O ATOM 302 CB ARG A 23 -16.662 3.402 -7.610 1.00 0.00 C ATOM 303 CG ARG A 23 -16.144 3.936 -8.935 1.00 0.00 C ATOM 304 CD ARG A 23 -17.048 5.029 -9.486 1.00 0.00 C ATOM 305 NE ARG A 23 -16.902 5.182 -10.931 1.00 0.00 N ATOM 306 CZ ARG A 23 -17.460 4.366 -11.817 1.00 0.00 C ATOM 307 NH1 ARG A 23 -18.198 3.341 -11.408 1.00 0.00 N ATOM 308 NH2 ARG A 23 -17.282 4.571 -13.116 1.00 0.00 N ATOM 0 H ARG A 23 -14.574 3.343 -6.295 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.484 5.374 -6.775 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.188 2.442 -7.405 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.733 3.217 -7.696 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.136 4.329 -8.801 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -16.076 3.121 -9.656 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.086 4.795 -9.249 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.815 5.974 -8.996 1.00 0.00 H new ATOM 0 HE ARG A 23 -16.340 5.959 -11.279 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -18.338 3.179 -10.411 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -18.626 2.716 -12.091 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -16.715 5.357 -13.435 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.712 3.943 -13.795 1.00 0.00 H new ATOM 322 N TYR A 24 -17.452 2.932 -4.753 1.00 0.00 N ATOM 323 CA TYR A 24 -18.410 2.590 -3.710 1.00 0.00 C ATOM 324 C TYR A 24 -18.483 3.690 -2.655 1.00 0.00 C ATOM 325 O TYR A 24 -19.547 3.962 -2.100 1.00 0.00 O ATOM 326 CB TYR A 24 -18.027 1.262 -3.052 1.00 0.00 C ATOM 327 CG TYR A 24 -19.078 0.730 -2.105 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.225 0.109 -2.585 1.00 0.00 C ATOM 329 CD2 TYR A 24 -18.925 0.849 -0.729 1.00 0.00 C ATOM 330 CE1 TYR A 24 -21.188 -0.377 -1.723 1.00 0.00 C ATOM 331 CE2 TYR A 24 -19.882 0.364 0.141 1.00 0.00 C ATOM 332 CZ TYR A 24 -21.012 -0.248 -0.361 1.00 0.00 C ATOM 333 OH TYR A 24 -21.970 -0.733 0.502 1.00 0.00 O ATOM 0 H TYR A 24 -16.785 2.192 -4.972 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.392 2.489 -4.173 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.842 0.521 -3.830 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.092 1.392 -2.507 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.366 0.005 -3.651 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.042 1.329 -0.333 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -22.074 -0.856 -2.113 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -19.746 0.463 1.208 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.563 -1.347 0.021 1.00 0.00 H new ATOM 343 N TRP A 25 -17.344 4.318 -2.385 1.00 0.00 N ATOM 344 CA TRP A 25 -17.279 5.389 -1.398 1.00 0.00 C ATOM 345 C TRP A 25 -17.938 6.658 -1.926 1.00 0.00 C ATOM 346 O TRP A 25 -18.788 7.250 -1.261 1.00 0.00 O ATOM 347 CB TRP A 25 -15.824 5.675 -1.022 1.00 0.00 C ATOM 348 CG TRP A 25 -15.677 6.749 0.014 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.154 7.997 -0.168 1.00 0.00 C ATOM 350 CD2 TRP A 25 -16.058 6.668 1.392 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.186 8.697 1.013 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.737 7.904 1.986 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.640 5.673 2.182 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.978 8.168 3.331 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.878 5.936 3.516 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.548 7.176 4.081 1.00 0.00 C ATOM 0 H TRP A 25 -16.454 4.104 -2.835 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.821 5.064 -0.510 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.365 4.758 -0.652 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.276 5.967 -1.918 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.771 8.378 -1.103 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.854 9.652 1.145 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.899 4.715 1.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.724 9.123 3.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.326 5.173 4.135 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.748 7.351 5.128 1.00 0.00 H new ATOM 367 N ALA A 26 -17.542 7.071 -3.126 1.00 0.00 N ATOM 368 CA ALA A 26 -18.097 8.268 -3.744 1.00 0.00 C ATOM 369 C ALA A 26 -19.563 8.067 -4.110 1.00 0.00 C ATOM 370 O ALA A 26 -20.277 9.026 -4.401 1.00 0.00 O ATOM 371 CB ALA A 26 -17.291 8.649 -4.975 1.00 0.00 C ATOM 0 H ALA A 26 -16.838 6.593 -3.689 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.039 9.081 -3.020 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.717 9.545 -5.426 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.258 8.844 -4.687 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.319 7.832 -5.696 1.00 0.00 H new ATOM 377 N ALA A 27 -20.006 6.815 -4.095 1.00 0.00 N ATOM 378 CA ALA A 27 -21.388 6.488 -4.425 1.00 0.00 C ATOM 379 C ALA A 27 -22.238 6.359 -3.165 1.00 0.00 C ATOM 380 O ALA A 27 -23.235 7.062 -3.002 1.00 0.00 O ATOM 381 CB ALA A 27 -21.447 5.203 -5.238 1.00 0.00 C ATOM 0 H ALA A 27 -19.428 6.009 -3.858 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.795 7.303 -5.024 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.485 4.971 -5.477 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.882 5.330 -6.161 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -21.017 4.386 -4.659 1.00 0.00 H new ATOM 387 N HIS A 28 -21.836 5.455 -2.276 1.00 0.00 N ATOM 388 CA HIS A 28 -22.561 5.234 -1.031 1.00 0.00 C ATOM 389 C HIS A 28 -21.987 6.094 0.092 1.00 0.00 C ATOM 390 O HIS A 28 -22.728 6.628 0.916 1.00 0.00 O ATOM 391 CB HIS A 28 -22.505 3.757 -0.638 1.00 0.00 C ATOM 392 CG HIS A 28 -22.869 2.826 -1.754 1.00 0.00 C ATOM 393 ND1 HIS A 28 -23.905 1.921 -1.671 1.00 0.00 N ATOM 394 CD2 HIS A 28 -22.328 2.666 -2.984 1.00 0.00 C ATOM 395 CE1 HIS A 28 -23.985 1.242 -2.800 1.00 0.00 C ATOM 396 NE2 HIS A 28 -23.040 1.676 -3.615 1.00 0.00 N ATOM 0 H HIS A 28 -21.013 4.865 -2.395 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.601 5.520 -1.189 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.499 3.520 -0.291 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.180 3.587 0.201 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -21.492 3.215 -3.393 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -24.701 0.464 -3.020 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -22.867 1.332 -4.559 1.00 0.00 H new ATOM 405 N GLN A 29 -20.665 6.221 0.116 1.00 0.00 N ATOM 406 CA GLN A 29 -19.993 7.014 1.139 1.00 0.00 C ATOM 407 C GLN A 29 -20.225 6.423 2.525 1.00 0.00 C ATOM 408 O GLN A 29 -20.493 7.151 3.482 1.00 0.00 O ATOM 409 CB GLN A 29 -20.487 8.461 1.098 1.00 0.00 C ATOM 410 CG GLN A 29 -19.444 9.473 1.542 1.00 0.00 C ATOM 411 CD GLN A 29 -18.593 9.977 0.393 1.00 0.00 C ATOM 412 OE1 GLN A 29 -18.813 11.073 -0.123 1.00 0.00 O ATOM 413 NE2 GLN A 29 -17.614 9.178 -0.015 1.00 0.00 N ATOM 0 H GLN A 29 -20.038 5.786 -0.560 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.923 6.997 0.932 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -20.803 8.699 0.082 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.366 8.554 1.736 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.942 10.318 2.018 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -18.799 9.018 2.294 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -17.467 8.278 0.441 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -17.009 9.465 -0.785 1.00 0.00 H new ATOM 422 N GLN A 30 -20.120 5.102 2.626 1.00 0.00 N ATOM 423 CA GLN A 30 -20.320 4.415 3.897 1.00 0.00 C ATOM 424 C GLN A 30 -20.012 2.928 3.765 1.00 0.00 C ATOM 425 O GLN A 30 -20.496 2.262 2.849 1.00 0.00 O ATOM 426 CB GLN A 30 -21.757 4.610 4.386 1.00 0.00 C ATOM 427 CG GLN A 30 -22.807 4.157 3.383 1.00 0.00 C ATOM 428 CD GLN A 30 -24.209 4.173 3.960 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.496 3.493 4.945 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.092 4.953 3.346 1.00 0.00 N ATOM 0 H GLN A 30 -19.898 4.486 1.844 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.635 4.846 4.627 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -21.893 4.059 5.316 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -21.915 5.664 4.614 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.771 4.805 2.507 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -22.569 3.149 3.044 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.810 5.500 2.532 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.051 5.005 3.688 1.00 0.00 H new ATOM 439 N LEU A 31 -19.205 2.412 4.686 1.00 0.00 N ATOM 440 CA LEU A 31 -18.831 1.002 4.672 1.00 0.00 C ATOM 441 C LEU A 31 -19.881 0.154 5.383 1.00 0.00 C ATOM 442 O LEU A 31 -20.584 0.636 6.272 1.00 0.00 O ATOM 443 CB LEU A 31 -17.467 0.809 5.338 1.00 0.00 C ATOM 444 CG LEU A 31 -16.937 -0.624 5.377 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.632 -1.119 3.972 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.696 -0.710 6.255 1.00 0.00 C ATOM 0 H LEU A 31 -18.797 2.949 5.452 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.770 0.678 3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -16.739 1.430 4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.529 1.180 6.361 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.708 -1.264 5.807 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.256 -2.141 4.020 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.542 -1.095 3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.879 -0.476 3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.332 -1.737 6.271 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.921 -0.057 5.854 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.945 -0.397 7.269 1.00 0.00 H new ATOM 458 N ARG A 32 -19.980 -1.111 4.987 1.00 0.00 N ATOM 459 CA ARG A 32 -20.944 -2.025 5.586 1.00 0.00 C ATOM 460 C ARG A 32 -20.353 -3.427 5.720 1.00 0.00 C ATOM 461 O ARG A 32 -19.695 -3.922 4.805 1.00 0.00 O ATOM 462 CB ARG A 32 -22.222 -2.077 4.746 1.00 0.00 C ATOM 463 CG ARG A 32 -22.817 -0.708 4.459 1.00 0.00 C ATOM 464 CD ARG A 32 -23.931 -0.791 3.428 1.00 0.00 C ATOM 465 NE ARG A 32 -24.376 0.531 2.995 1.00 0.00 N ATOM 466 CZ ARG A 32 -25.229 0.729 1.996 1.00 0.00 C ATOM 467 NH1 ARG A 32 -25.726 -0.304 1.330 1.00 0.00 N ATOM 468 NH2 ARG A 32 -25.586 1.962 1.662 1.00 0.00 N ATOM 0 H ARG A 32 -19.404 -1.526 4.254 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.187 -1.654 6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.006 -2.575 3.801 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.963 -2.685 5.265 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.205 -0.278 5.382 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.036 -0.038 4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -23.584 -1.358 2.564 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.775 -1.337 3.849 1.00 0.00 H new ATOM 0 HE ARG A 32 -24.012 1.347 3.487 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -25.454 -1.254 1.584 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -26.381 -0.149 0.563 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -25.206 2.759 2.172 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -26.241 2.113 0.895 1.00 0.00 H new ATOM 482 N GLU A 33 -20.594 -4.058 6.864 1.00 0.00 N ATOM 483 CA GLU A 33 -20.084 -5.400 7.117 1.00 0.00 C ATOM 484 C GLU A 33 -20.426 -6.338 5.962 1.00 0.00 C ATOM 485 O GLU A 33 -19.763 -7.354 5.754 1.00 0.00 O ATOM 486 CB GLU A 33 -20.658 -5.951 8.424 1.00 0.00 C ATOM 487 CG GLU A 33 -19.873 -7.125 8.986 1.00 0.00 C ATOM 488 CD GLU A 33 -20.599 -7.819 10.123 1.00 0.00 C ATOM 489 OE1 GLU A 33 -21.598 -8.516 9.852 1.00 0.00 O ATOM 490 OE2 GLU A 33 -20.167 -7.665 11.285 1.00 0.00 O ATOM 0 H GLU A 33 -21.139 -3.662 7.630 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.999 -5.338 7.204 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -20.682 -5.153 9.166 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -21.689 -6.261 8.256 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -19.681 -7.844 8.190 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -18.903 -6.774 9.339 1.00 0.00 H new ATOM 497 N THR A 34 -21.468 -5.990 5.214 1.00 0.00 N ATOM 498 CA THR A 34 -21.902 -6.800 4.082 1.00 0.00 C ATOM 499 C THR A 34 -21.076 -6.493 2.838 1.00 0.00 C ATOM 500 O THR A 34 -20.833 -7.371 2.010 1.00 0.00 O ATOM 501 CB THR A 34 -23.391 -6.571 3.765 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.792 -7.399 2.669 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.655 -5.111 3.427 1.00 0.00 C ATOM 0 H THR A 34 -22.028 -5.152 5.372 1.00 0.00 H new ATOM 0 HA THR A 34 -21.755 -7.842 4.365 1.00 0.00 H new ATOM 0 HB THR A 34 -23.972 -6.833 4.649 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.741 -7.248 2.475 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.714 -4.974 3.207 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.377 -4.485 4.275 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.064 -4.826 2.557 1.00 0.00 H new ATOM 511 N ASP A 35 -20.647 -5.242 2.714 1.00 0.00 N ATOM 512 CA ASP A 35 -19.846 -4.819 1.570 1.00 0.00 C ATOM 513 C ASP A 35 -18.358 -4.982 1.860 1.00 0.00 C ATOM 514 O ASP A 35 -17.529 -4.924 0.951 1.00 0.00 O ATOM 515 CB ASP A 35 -20.153 -3.364 1.216 1.00 0.00 C ATOM 516 CG ASP A 35 -21.296 -3.237 0.228 1.00 0.00 C ATOM 517 OD1 ASP A 35 -22.462 -3.183 0.673 1.00 0.00 O ATOM 518 OD2 ASP A 35 -21.026 -3.192 -0.991 1.00 0.00 O ATOM 0 H ASP A 35 -20.840 -4.503 3.390 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.104 -5.453 0.722 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.400 -2.816 2.125 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.261 -2.899 0.797 1.00 0.00 H new ATOM 523 N ILE A 36 -18.026 -5.185 3.130 1.00 0.00 N ATOM 524 CA ILE A 36 -16.637 -5.356 3.539 1.00 0.00 C ATOM 525 C ILE A 36 -15.972 -6.490 2.766 1.00 0.00 C ATOM 526 O ILE A 36 -14.969 -6.302 2.078 1.00 0.00 O ATOM 527 CB ILE A 36 -16.526 -5.643 5.048 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.369 -4.335 5.828 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.355 -6.574 5.324 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.331 -4.527 7.328 1.00 0.00 C ATOM 0 H ILE A 36 -18.700 -5.235 3.894 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.125 -4.420 3.317 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.442 -6.133 5.379 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.452 -3.840 5.510 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.195 -3.670 5.576 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.289 -6.768 6.395 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.505 -7.514 4.793 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.431 -6.108 4.982 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.218 -3.559 7.816 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.259 -4.994 7.659 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.489 -5.167 7.592 1.00 0.00 H new ATOM 542 N PRO A 37 -16.545 -7.698 2.881 1.00 0.00 N ATOM 543 CA PRO A 37 -16.026 -8.887 2.199 1.00 0.00 C ATOM 544 C PRO A 37 -16.231 -8.825 0.689 1.00 0.00 C ATOM 545 O PRO A 37 -15.484 -9.439 -0.073 1.00 0.00 O ATOM 546 CB PRO A 37 -16.847 -10.029 2.802 1.00 0.00 C ATOM 547 CG PRO A 37 -18.113 -9.388 3.254 1.00 0.00 C ATOM 548 CD PRO A 37 -17.742 -7.996 3.685 1.00 0.00 C ATOM 0 HA PRO A 37 -14.950 -8.998 2.336 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -17.039 -10.810 2.066 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -16.322 -10.498 3.634 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.847 -9.364 2.449 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.560 -9.945 4.077 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.546 -7.287 3.488 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.531 -7.949 4.753 1.00 0.00 H new ATOM 556 N GLN A 38 -17.245 -8.079 0.264 1.00 0.00 N ATOM 557 CA GLN A 38 -17.547 -7.937 -1.155 1.00 0.00 C ATOM 558 C GLN A 38 -16.533 -7.027 -1.839 1.00 0.00 C ATOM 559 O GLN A 38 -16.114 -7.285 -2.969 1.00 0.00 O ATOM 560 CB GLN A 38 -18.959 -7.381 -1.345 1.00 0.00 C ATOM 561 CG GLN A 38 -19.328 -7.139 -2.800 1.00 0.00 C ATOM 562 CD GLN A 38 -19.767 -8.406 -3.509 1.00 0.00 C ATOM 563 OE1 GLN A 38 -20.814 -8.975 -3.196 1.00 0.00 O ATOM 564 NE2 GLN A 38 -18.968 -8.855 -4.469 1.00 0.00 N ATOM 0 H GLN A 38 -17.871 -7.563 0.882 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.489 -8.924 -1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.676 -8.076 -0.908 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -19.048 -6.444 -0.796 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -20.130 -6.403 -2.850 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.471 -6.713 -3.322 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -18.110 -8.352 -4.695 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -19.212 -9.703 -4.980 1.00 0.00 H new ATOM 573 N LEU A 39 -16.141 -5.961 -1.149 1.00 0.00 N ATOM 574 CA LEU A 39 -15.176 -5.012 -1.691 1.00 0.00 C ATOM 575 C LEU A 39 -13.758 -5.566 -1.600 1.00 0.00 C ATOM 576 O LEU A 39 -13.016 -5.565 -2.583 1.00 0.00 O ATOM 577 CB LEU A 39 -15.264 -3.681 -0.940 1.00 0.00 C ATOM 578 CG LEU A 39 -16.602 -2.947 -1.031 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.681 -1.850 0.019 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.800 -2.369 -2.425 1.00 0.00 C ATOM 0 H LEU A 39 -16.477 -5.733 -0.213 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.416 -4.847 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.044 -3.865 0.112 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.484 -3.021 -1.318 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.401 -3.663 -0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.640 -1.338 -0.061 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -16.586 -2.289 1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -15.874 -1.135 -0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.758 -1.850 -2.471 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.996 -1.667 -2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.789 -3.175 -3.158 1.00 0.00 H new ATOM 592 N SER A 40 -13.388 -6.042 -0.416 1.00 0.00 N ATOM 593 CA SER A 40 -12.058 -6.599 -0.197 1.00 0.00 C ATOM 594 C SER A 40 -11.738 -7.667 -1.237 1.00 0.00 C ATOM 595 O SER A 40 -10.573 -7.969 -1.495 1.00 0.00 O ATOM 596 CB SER A 40 -11.955 -7.193 1.209 1.00 0.00 C ATOM 597 OG SER A 40 -10.631 -7.107 1.705 1.00 0.00 O ATOM 0 H SER A 40 -13.990 -6.053 0.407 1.00 0.00 H new ATOM 0 HA SER A 40 -11.333 -5.791 -0.296 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.633 -6.665 1.880 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.272 -8.236 1.190 1.00 0.00 H new ATOM 0 HG SER A 40 -10.053 -7.717 1.201 1.00 0.00 H new ATOM 603 N GLN A 41 -12.782 -8.237 -1.831 1.00 0.00 N ATOM 604 CA GLN A 41 -12.613 -9.273 -2.843 1.00 0.00 C ATOM 605 C GLN A 41 -12.102 -8.678 -4.151 1.00 0.00 C ATOM 606 O GLN A 41 -11.197 -9.225 -4.781 1.00 0.00 O ATOM 607 CB GLN A 41 -13.936 -10.002 -3.083 1.00 0.00 C ATOM 608 CG GLN A 41 -14.691 -9.506 -4.306 1.00 0.00 C ATOM 609 CD GLN A 41 -14.010 -9.888 -5.606 1.00 0.00 C ATOM 610 OE1 GLN A 41 -13.034 -10.638 -5.612 1.00 0.00 O ATOM 611 NE2 GLN A 41 -14.522 -9.371 -6.716 1.00 0.00 N ATOM 0 H GLN A 41 -13.753 -7.999 -1.629 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.875 -9.986 -2.477 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -13.739 -11.068 -3.196 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.570 -9.887 -2.204 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -15.701 -9.915 -4.295 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -14.786 -8.421 -4.255 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -15.332 -8.754 -6.664 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -14.105 -9.591 -7.621 1.00 0.00 H new ATOM 620 N ALA A 42 -12.688 -7.556 -4.554 1.00 0.00 N ATOM 621 CA ALA A 42 -12.290 -6.886 -5.786 1.00 0.00 C ATOM 622 C ALA A 42 -10.969 -6.148 -5.607 1.00 0.00 C ATOM 623 O ALA A 42 -10.141 -6.108 -6.517 1.00 0.00 O ATOM 624 CB ALA A 42 -13.379 -5.923 -6.237 1.00 0.00 C ATOM 0 H ALA A 42 -13.440 -7.091 -4.045 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.150 -7.645 -6.555 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.069 -5.429 -7.158 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.302 -6.475 -6.414 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.546 -5.174 -5.463 1.00 0.00 H new ATOM 630 N SER A 43 -10.777 -5.562 -4.429 1.00 0.00 N ATOM 631 CA SER A 43 -9.557 -4.820 -4.133 1.00 0.00 C ATOM 632 C SER A 43 -8.393 -5.771 -3.873 1.00 0.00 C ATOM 633 O SER A 43 -7.236 -5.355 -3.824 1.00 0.00 O ATOM 634 CB SER A 43 -9.769 -3.911 -2.922 1.00 0.00 C ATOM 635 OG SER A 43 -9.709 -4.649 -1.714 1.00 0.00 O ATOM 0 H SER A 43 -11.451 -5.587 -3.664 1.00 0.00 H new ATOM 0 HA SER A 43 -9.315 -4.206 -5.000 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.009 -3.129 -2.913 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.736 -3.414 -3.001 1.00 0.00 H new ATOM 0 HG SER A 43 -9.846 -4.045 -0.955 1.00 0.00 H new ATOM 641 N ARG A 44 -8.709 -7.052 -3.706 1.00 0.00 N ATOM 642 CA ARG A 44 -7.691 -8.063 -3.450 1.00 0.00 C ATOM 643 C ARG A 44 -6.873 -7.708 -2.211 1.00 0.00 C ATOM 644 O ARG A 44 -5.678 -8.003 -2.138 1.00 0.00 O ATOM 645 CB ARG A 44 -6.766 -8.206 -4.660 1.00 0.00 C ATOM 646 CG ARG A 44 -7.290 -9.167 -5.716 1.00 0.00 C ATOM 647 CD ARG A 44 -8.155 -8.451 -6.741 1.00 0.00 C ATOM 648 NE ARG A 44 -8.439 -9.293 -7.901 1.00 0.00 N ATOM 649 CZ ARG A 44 -7.596 -9.455 -8.915 1.00 0.00 C ATOM 650 NH1 ARG A 44 -6.424 -8.836 -8.913 1.00 0.00 N ATOM 651 NH2 ARG A 44 -7.927 -10.238 -9.935 1.00 0.00 N ATOM 0 H ARG A 44 -9.662 -7.413 -3.744 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.195 -9.013 -3.273 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.620 -7.226 -5.113 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.789 -8.549 -4.321 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.452 -9.649 -6.219 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.870 -9.955 -5.236 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -9.092 -8.147 -6.275 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.652 -7.541 -7.068 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.333 -9.783 -7.934 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.167 -8.233 -8.131 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.779 -8.963 -9.693 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.829 -10.715 -9.940 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.280 -10.362 -10.713 1.00 0.00 H new ATOM 665 N LEU A 45 -7.522 -7.075 -1.241 1.00 0.00 N ATOM 666 CA LEU A 45 -6.856 -6.679 -0.005 1.00 0.00 C ATOM 667 C LEU A 45 -7.379 -7.485 1.179 1.00 0.00 C ATOM 668 O LEU A 45 -8.203 -8.385 1.014 1.00 0.00 O ATOM 669 CB LEU A 45 -7.058 -5.184 0.250 1.00 0.00 C ATOM 670 CG LEU A 45 -6.562 -4.242 -0.846 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.009 -2.816 -0.567 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.047 -4.314 -0.966 1.00 0.00 C ATOM 0 H LEU A 45 -8.510 -6.825 -1.286 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.791 -6.882 -0.115 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.122 -5.003 0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.554 -4.923 1.180 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.997 -4.558 -1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.646 -2.160 -1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.098 -2.776 -0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.604 -2.488 0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.712 -3.637 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.593 -4.024 -0.018 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.750 -5.333 -1.214 1.00 0.00 H new ATOM 684 N SER A 46 -6.899 -7.154 2.372 1.00 0.00 N ATOM 685 CA SER A 46 -7.318 -7.849 3.584 1.00 0.00 C ATOM 686 C SER A 46 -8.563 -7.197 4.181 1.00 0.00 C ATOM 687 O SER A 46 -8.711 -5.975 4.157 1.00 0.00 O ATOM 688 CB SER A 46 -6.186 -7.850 4.613 1.00 0.00 C ATOM 689 OG SER A 46 -5.820 -6.529 4.972 1.00 0.00 O ATOM 0 H SER A 46 -6.220 -6.409 2.526 1.00 0.00 H new ATOM 0 HA SER A 46 -7.560 -8.878 3.319 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.499 -8.398 5.502 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.320 -8.372 4.205 1.00 0.00 H new ATOM 0 HG SER A 46 -5.096 -6.558 5.632 1.00 0.00 H new ATOM 695 N THR A 47 -9.456 -8.023 4.717 1.00 0.00 N ATOM 696 CA THR A 47 -10.689 -7.530 5.319 1.00 0.00 C ATOM 697 C THR A 47 -10.421 -6.316 6.200 1.00 0.00 C ATOM 698 O THR A 47 -11.320 -5.515 6.457 1.00 0.00 O ATOM 699 CB THR A 47 -11.377 -8.620 6.162 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.342 -9.872 5.467 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.819 -8.241 6.462 1.00 0.00 C ATOM 0 H THR A 47 -9.348 -9.037 4.747 1.00 0.00 H new ATOM 0 HA THR A 47 -11.349 -7.244 4.500 1.00 0.00 H new ATOM 0 HB THR A 47 -10.838 -8.714 7.105 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.780 -10.560 6.010 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.285 -9.025 7.058 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.841 -7.303 7.016 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.366 -8.123 5.527 1.00 0.00 H new ATOM 709 N GLN A 48 -9.181 -6.184 6.660 1.00 0.00 N ATOM 710 CA GLN A 48 -8.797 -5.065 7.513 1.00 0.00 C ATOM 711 C GLN A 48 -8.412 -3.850 6.676 1.00 0.00 C ATOM 712 O GLN A 48 -8.836 -2.730 6.962 1.00 0.00 O ATOM 713 CB GLN A 48 -7.631 -5.464 8.420 1.00 0.00 C ATOM 714 CG GLN A 48 -7.123 -4.329 9.294 1.00 0.00 C ATOM 715 CD GLN A 48 -8.225 -3.688 10.116 1.00 0.00 C ATOM 716 OE1 GLN A 48 -8.646 -4.230 11.139 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.696 -2.528 9.673 1.00 0.00 N ATOM 0 H GLN A 48 -8.425 -6.838 6.456 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.655 -4.801 8.131 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.944 -6.290 9.058 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.811 -5.831 7.803 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.350 -4.708 9.962 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.657 -3.571 8.664 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.317 -2.116 8.820 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.437 -2.049 10.185 1.00 0.00 H new ATOM 726 N GLN A 49 -7.607 -4.079 5.644 1.00 0.00 N ATOM 727 CA GLN A 49 -7.164 -3.001 4.767 1.00 0.00 C ATOM 728 C GLN A 49 -8.336 -2.108 4.368 1.00 0.00 C ATOM 729 O GLN A 49 -8.299 -0.894 4.568 1.00 0.00 O ATOM 730 CB GLN A 49 -6.497 -3.575 3.516 1.00 0.00 C ATOM 731 CG GLN A 49 -5.024 -3.898 3.706 1.00 0.00 C ATOM 732 CD GLN A 49 -4.148 -2.661 3.683 1.00 0.00 C ATOM 733 OE1 GLN A 49 -3.449 -2.363 4.653 1.00 0.00 O ATOM 734 NE2 GLN A 49 -4.180 -1.933 2.573 1.00 0.00 N ATOM 0 H GLN A 49 -7.248 -5.001 5.394 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.439 -2.397 5.312 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.024 -4.481 3.217 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.601 -2.861 2.699 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.889 -4.417 4.655 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.702 -4.582 2.921 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.774 -2.217 1.794 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.611 -1.090 2.500 1.00 0.00 H new ATOM 743 N VAL A 50 -9.374 -2.718 3.805 1.00 0.00 N ATOM 744 CA VAL A 50 -10.556 -1.978 3.380 1.00 0.00 C ATOM 745 C VAL A 50 -11.144 -1.172 4.531 1.00 0.00 C ATOM 746 O VAL A 50 -11.536 -0.017 4.359 1.00 0.00 O ATOM 747 CB VAL A 50 -11.637 -2.922 2.822 1.00 0.00 C ATOM 748 CG1 VAL A 50 -12.929 -2.161 2.566 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.149 -3.602 1.552 1.00 0.00 C ATOM 0 H VAL A 50 -9.420 -3.722 3.633 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.237 -1.297 2.591 1.00 0.00 H new ATOM 0 HB VAL A 50 -11.838 -3.694 3.565 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.682 -2.844 2.172 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.287 -1.727 3.500 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.746 -1.366 1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -11.926 -4.265 1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -10.918 -2.847 0.801 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.253 -4.182 1.771 1.00 0.00 H new ATOM 759 N LEU A 51 -11.202 -1.788 5.707 1.00 0.00 N ATOM 760 CA LEU A 51 -11.743 -1.127 6.890 1.00 0.00 C ATOM 761 C LEU A 51 -10.992 0.168 7.183 1.00 0.00 C ATOM 762 O LEU A 51 -11.591 1.169 7.575 1.00 0.00 O ATOM 763 CB LEU A 51 -11.663 -2.060 8.101 1.00 0.00 C ATOM 764 CG LEU A 51 -12.838 -3.020 8.287 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.450 -4.168 9.205 1.00 0.00 C ATOM 766 CD2 LEU A 51 -14.049 -2.280 8.838 1.00 0.00 C ATOM 0 H LEU A 51 -10.881 -2.743 5.867 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.787 -0.883 6.693 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.749 -2.648 8.022 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.573 -1.450 8.999 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.101 -3.434 7.314 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.299 -4.841 9.325 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.613 -4.714 8.770 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.159 -3.773 10.178 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.876 -2.979 8.964 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.798 -1.838 9.802 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.342 -1.493 8.143 1.00 0.00 H new ATOM 778 N ASP A 52 -9.679 0.141 6.985 1.00 0.00 N ATOM 779 CA ASP A 52 -8.846 1.314 7.224 1.00 0.00 C ATOM 780 C ASP A 52 -8.944 2.296 6.061 1.00 0.00 C ATOM 781 O ASP A 52 -8.888 3.511 6.254 1.00 0.00 O ATOM 782 CB ASP A 52 -7.389 0.898 7.434 1.00 0.00 C ATOM 783 CG ASP A 52 -6.624 1.883 8.295 1.00 0.00 C ATOM 784 OD1 ASP A 52 -7.094 2.186 9.411 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.555 2.353 7.851 1.00 0.00 O ATOM 0 H ASP A 52 -9.168 -0.680 6.660 1.00 0.00 H new ATOM 0 HA ASP A 52 -9.208 1.808 8.126 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.359 -0.087 7.900 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.897 0.808 6.466 1.00 0.00 H new ATOM 790 N TRP A 53 -9.089 1.762 4.853 1.00 0.00 N ATOM 791 CA TRP A 53 -9.194 2.592 3.658 1.00 0.00 C ATOM 792 C TRP A 53 -10.349 3.580 3.781 1.00 0.00 C ATOM 793 O TRP A 53 -10.181 4.778 3.554 1.00 0.00 O ATOM 794 CB TRP A 53 -9.386 1.715 2.419 1.00 0.00 C ATOM 795 CG TRP A 53 -9.052 2.418 1.138 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.867 2.367 0.460 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.913 3.275 0.382 1.00 0.00 C ATOM 798 NE1 TRP A 53 -7.940 3.144 -0.672 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.185 3.711 -0.743 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.229 3.718 0.544 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.730 4.566 -1.697 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.768 4.567 -0.404 1.00 0.00 C ATOM 803 CH2 TRP A 53 -11.020 4.983 -1.514 1.00 0.00 C ATOM 0 H TRP A 53 -9.136 0.759 4.675 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.267 3.157 3.555 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.762 0.826 2.511 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.421 1.375 2.380 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.001 1.800 0.768 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.189 3.277 -1.349 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.814 3.402 1.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.154 4.889 -2.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.783 4.916 -0.288 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.471 5.645 -2.238 1.00 0.00 H new ATOM 814 N PHE A 54 -11.522 3.070 4.141 1.00 0.00 N ATOM 815 CA PHE A 54 -12.706 3.908 4.294 1.00 0.00 C ATOM 816 C PHE A 54 -12.540 4.877 5.461 1.00 0.00 C ATOM 817 O PHE A 54 -12.882 6.055 5.357 1.00 0.00 O ATOM 818 CB PHE A 54 -13.947 3.041 4.509 1.00 0.00 C ATOM 819 CG PHE A 54 -14.503 2.463 3.238 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.770 1.550 2.499 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.757 2.835 2.784 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.278 1.016 1.330 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.272 2.304 1.616 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.531 1.395 0.887 1.00 0.00 C ATOM 0 H PHE A 54 -11.678 2.080 4.332 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.830 4.487 3.379 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.698 2.227 5.190 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.718 3.639 4.995 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.790 1.252 2.840 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.339 3.548 3.349 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.697 0.304 0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.253 2.600 1.274 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.930 0.981 -0.027 1.00 0.00 H new ATOM 834 N ASP A 55 -12.012 4.372 6.571 1.00 0.00 N ATOM 835 CA ASP A 55 -11.799 5.192 7.758 1.00 0.00 C ATOM 836 C ASP A 55 -10.935 6.405 7.433 1.00 0.00 C ATOM 837 O ASP A 55 -11.196 7.510 7.909 1.00 0.00 O ATOM 838 CB ASP A 55 -11.143 4.363 8.864 1.00 0.00 C ATOM 839 CG ASP A 55 -11.320 4.985 10.235 1.00 0.00 C ATOM 840 OD1 ASP A 55 -12.477 5.095 10.691 1.00 0.00 O ATOM 841 OD2 ASP A 55 -10.302 5.363 10.852 1.00 0.00 O ATOM 0 H ASP A 55 -11.724 3.399 6.673 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.770 5.544 8.106 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.571 3.360 8.865 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.079 4.256 8.651 1.00 0.00 H new ATOM 846 N SER A 56 -9.906 6.192 6.621 1.00 0.00 N ATOM 847 CA SER A 56 -9.000 7.267 6.235 1.00 0.00 C ATOM 848 C SER A 56 -9.709 8.282 5.343 1.00 0.00 C ATOM 849 O SER A 56 -9.466 9.485 5.438 1.00 0.00 O ATOM 850 CB SER A 56 -7.778 6.699 5.510 1.00 0.00 C ATOM 851 OG SER A 56 -6.855 6.138 6.428 1.00 0.00 O ATOM 0 H SER A 56 -9.678 5.284 6.217 1.00 0.00 H new ATOM 0 HA SER A 56 -8.671 7.774 7.142 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.095 5.938 4.798 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.292 7.489 4.937 1.00 0.00 H new ATOM 0 HG SER A 56 -6.084 5.781 5.940 1.00 0.00 H new