USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 367 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 17 HIS :FLIP no HD1:sc= -2.7! C(o=-3.9!,f=-2.7!) USER MOD Single : A 19 GLN : amide:sc= -2.16 K(o=-2.2,f=-9.5!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -140:sc= -0.139 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.728 K(o=-0.73,f=-1.9!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -0.839 X(o=-0.84,f=-0.34) USER MOD Single : A 42 THR OG1 : rot 5:sc= 0.0284 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.026 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -1.153 7.569 12.484 1.00 0.00 N ATOM 219 CA HIS A 17 -2.037 6.417 12.360 1.00 0.00 C ATOM 220 C HIS A 17 -3.306 6.614 13.183 1.00 0.00 C ATOM 221 O HIS A 17 -3.731 5.716 13.910 1.00 0.00 O ATOM 222 CB HIS A 17 -1.317 5.144 12.808 1.00 0.00 C ATOM 223 CG HIS A 17 -0.299 4.655 11.825 1.00 0.00 C ATOM 224 ND1 HIS A 17 -0.400 3.745 10.826 1.00 0.00 N flip ATOM 225 CD2 HIS A 17 1.003 5.105 11.801 1.00 0.00 C flip ATOM 226 CE1 HIS A 17 0.832 3.665 10.224 1.00 0.00 C flip ATOM 227 NE2 HIS A 17 1.661 4.495 10.831 1.00 0.00 N flip ATOM 0 HA HIS A 17 -2.317 6.317 11.311 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.827 5.331 13.764 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.054 4.359 12.976 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.421 5.842 12.471 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.082 3.027 9.389 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.642 4.640 10.592 1.00 0.00 H new ATOM 236 N GLU A 18 -3.907 7.793 13.062 1.00 0.00 N ATOM 237 CA GLU A 18 -5.127 8.107 13.797 1.00 0.00 C ATOM 238 C GLU A 18 -6.347 7.501 13.111 1.00 0.00 C ATOM 239 O GLU A 18 -7.196 6.889 13.759 1.00 0.00 O ATOM 240 CB GLU A 18 -5.299 9.623 13.921 1.00 0.00 C ATOM 241 CG GLU A 18 -5.576 10.314 12.596 1.00 0.00 C ATOM 242 CD GLU A 18 -5.561 11.826 12.713 1.00 0.00 C ATOM 243 OE1 GLU A 18 -4.574 12.370 13.252 1.00 0.00 O ATOM 244 OE2 GLU A 18 -6.535 12.465 12.263 1.00 0.00 O ATOM 0 H GLU A 18 -3.570 8.546 12.463 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.040 7.675 14.794 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.118 9.832 14.609 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.397 10.048 14.361 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.830 10.002 11.865 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.546 9.992 12.218 1.00 0.00 H new ATOM 251 N GLN A 19 -6.426 7.675 11.795 1.00 0.00 N ATOM 252 CA GLN A 19 -7.544 7.146 11.021 1.00 0.00 C ATOM 253 C GLN A 19 -7.120 5.915 10.227 1.00 0.00 C ATOM 254 O GLN A 19 -7.957 5.111 9.814 1.00 0.00 O ATOM 255 CB GLN A 19 -8.087 8.216 10.073 1.00 0.00 C ATOM 256 CG GLN A 19 -8.889 9.301 10.775 1.00 0.00 C ATOM 257 CD GLN A 19 -8.966 10.583 9.970 1.00 0.00 C ATOM 258 OE1 GLN A 19 -8.097 10.866 9.146 1.00 0.00 O ATOM 259 NE2 GLN A 19 -10.011 11.368 10.206 1.00 0.00 N ATOM 0 H GLN A 19 -5.730 8.177 11.243 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.331 6.855 11.717 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.253 8.677 9.543 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.717 7.739 9.322 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.898 8.935 10.966 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.437 9.512 11.744 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.708 11.094 10.898 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.116 12.244 9.695 1.00 0.00 H new ATOM 268 N LEU A 20 -5.816 5.772 10.016 1.00 0.00 N ATOM 269 CA LEU A 20 -5.281 4.638 9.271 1.00 0.00 C ATOM 270 C LEU A 20 -5.800 3.320 9.838 1.00 0.00 C ATOM 271 O LEU A 20 -6.204 2.428 9.093 1.00 0.00 O ATOM 272 CB LEU A 20 -3.752 4.656 9.307 1.00 0.00 C ATOM 273 CG LEU A 20 -3.045 4.013 8.111 1.00 0.00 C ATOM 274 CD1 LEU A 20 -1.658 4.608 7.929 1.00 0.00 C ATOM 275 CD2 LEU A 20 -2.963 2.505 8.288 1.00 0.00 C ATOM 0 H LEU A 20 -5.110 6.427 10.350 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.615 4.723 8.237 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.422 5.692 9.385 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.424 4.148 10.214 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.627 4.221 7.213 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.170 4.139 7.074 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.742 5.681 7.755 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.066 4.431 8.827 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.457 2.065 7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.404 2.275 9.195 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.969 2.093 8.368 1.00 0.00 H new ATOM 287 N SER A 21 -5.785 3.205 11.162 1.00 0.00 N ATOM 288 CA SER A 21 -6.252 1.997 11.830 1.00 0.00 C ATOM 289 C SER A 21 -7.599 1.551 11.267 1.00 0.00 C ATOM 290 O SER A 21 -7.758 0.408 10.840 1.00 0.00 O ATOM 291 CB SER A 21 -6.369 2.233 13.337 1.00 0.00 C ATOM 292 OG SER A 21 -6.646 1.024 14.023 1.00 0.00 O ATOM 0 H SER A 21 -5.454 3.935 11.793 1.00 0.00 H new ATOM 0 HA SER A 21 -5.523 1.207 11.650 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.442 2.664 13.714 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.160 2.956 13.535 1.00 0.00 H new ATOM 0 HG SER A 21 -6.714 1.202 14.984 1.00 0.00 H new ATOM 298 N ALA A 22 -8.565 2.463 11.273 1.00 0.00 N ATOM 299 CA ALA A 22 -9.898 2.166 10.762 1.00 0.00 C ATOM 300 C ALA A 22 -9.830 1.605 9.346 1.00 0.00 C ATOM 301 O ALA A 22 -10.383 0.541 9.062 1.00 0.00 O ATOM 302 CB ALA A 22 -10.766 3.415 10.797 1.00 0.00 C ATOM 0 H ALA A 22 -8.450 3.413 11.626 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.346 1.407 11.403 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.758 3.179 10.413 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.850 3.771 11.824 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.313 4.191 10.180 1.00 0.00 H new ATOM 308 N LEU A 23 -9.152 2.325 8.460 1.00 0.00 N ATOM 309 CA LEU A 23 -9.013 1.900 7.073 1.00 0.00 C ATOM 310 C LEU A 23 -8.493 0.468 6.992 1.00 0.00 C ATOM 311 O LEU A 23 -8.989 -0.341 6.207 1.00 0.00 O ATOM 312 CB LEU A 23 -8.069 2.840 6.322 1.00 0.00 C ATOM 313 CG LEU A 23 -8.563 4.274 6.127 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.389 5.228 5.971 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.488 4.361 4.923 1.00 0.00 C ATOM 0 H LEU A 23 -8.689 3.207 8.678 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.998 1.937 6.608 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.120 2.874 6.858 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.866 2.411 5.341 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.126 4.567 7.013 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.761 6.243 5.833 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.766 5.188 6.865 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.797 4.938 5.103 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.829 5.389 4.800 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.951 4.048 4.028 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.348 3.709 5.077 1.00 0.00 H new ATOM 327 N LYS A 24 -7.492 0.160 7.810 1.00 0.00 N ATOM 328 CA LYS A 24 -6.906 -1.175 7.834 1.00 0.00 C ATOM 329 C LYS A 24 -7.977 -2.234 8.068 1.00 0.00 C ATOM 330 O LYS A 24 -8.120 -3.170 7.281 1.00 0.00 O ATOM 331 CB LYS A 24 -5.838 -1.265 8.926 1.00 0.00 C ATOM 332 CG LYS A 24 -4.580 -0.471 8.614 1.00 0.00 C ATOM 333 CD LYS A 24 -3.436 -0.856 9.536 1.00 0.00 C ATOM 334 CE LYS A 24 -2.851 -2.210 9.164 1.00 0.00 C ATOM 335 NZ LYS A 24 -1.854 -2.679 10.166 1.00 0.00 N ATOM 0 H LYS A 24 -7.069 0.817 8.465 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.443 -1.360 6.865 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.260 -0.907 9.865 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.570 -2.311 9.075 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.288 -0.643 7.578 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.787 0.595 8.714 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.656 -0.096 9.487 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.791 -0.883 10.566 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.654 -2.942 9.081 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.378 -2.144 8.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.479 -3.605 9.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.074 -1.993 10.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.311 -2.767 11.096 1.00 0.00 H new ATOM 349 N GLY A 25 -8.729 -2.081 9.153 1.00 0.00 N ATOM 350 CA GLY A 25 -9.778 -3.032 9.470 1.00 0.00 C ATOM 351 C GLY A 25 -10.496 -3.536 8.233 1.00 0.00 C ATOM 352 O GLY A 25 -10.558 -4.742 7.992 1.00 0.00 O ATOM 0 H GLY A 25 -8.630 -1.315 9.819 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.348 -3.878 10.007 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.499 -2.563 10.139 1.00 0.00 H new ATOM 356 N SER A 26 -11.041 -2.612 7.448 1.00 0.00 N ATOM 357 CA SER A 26 -11.762 -2.970 6.233 1.00 0.00 C ATOM 358 C SER A 26 -10.799 -3.448 5.150 1.00 0.00 C ATOM 359 O SER A 26 -10.998 -4.502 4.546 1.00 0.00 O ATOM 360 CB SER A 26 -12.569 -1.775 5.723 1.00 0.00 C ATOM 361 OG SER A 26 -11.718 -0.706 5.352 1.00 0.00 O ATOM 0 H SER A 26 -10.997 -1.610 7.632 1.00 0.00 H new ATOM 0 HA SER A 26 -12.445 -3.785 6.472 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.172 -2.078 4.867 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.260 -1.442 6.497 1.00 0.00 H new ATOM 0 HG SER A 26 -12.117 0.143 5.636 1.00 0.00 H new ATOM 367 N PHE A 27 -9.754 -2.662 4.909 1.00 0.00 N ATOM 368 CA PHE A 27 -8.759 -3.001 3.899 1.00 0.00 C ATOM 369 C PHE A 27 -8.495 -4.505 3.878 1.00 0.00 C ATOM 370 O PHE A 27 -8.408 -5.117 2.813 1.00 0.00 O ATOM 371 CB PHE A 27 -7.455 -2.248 4.163 1.00 0.00 C ATOM 372 CG PHE A 27 -6.365 -2.570 3.180 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.584 -2.445 1.817 1.00 0.00 C ATOM 374 CD2 PHE A 27 -5.122 -2.997 3.618 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.585 -2.742 0.911 1.00 0.00 C ATOM 376 CE2 PHE A 27 -4.119 -3.296 2.716 1.00 0.00 C ATOM 377 CZ PHE A 27 -4.350 -3.167 1.361 1.00 0.00 C ATOM 0 H PHE A 27 -9.575 -1.786 5.400 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.151 -2.704 2.926 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.652 -1.176 4.136 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.107 -2.483 5.169 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.547 -2.111 1.459 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.935 -3.097 4.677 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.769 -2.642 -0.148 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.155 -3.630 3.071 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.567 -3.398 0.654 1.00 0.00 H new ATOM 387 N CYS A 28 -8.369 -5.093 5.063 1.00 0.00 N ATOM 388 CA CYS A 28 -8.114 -6.524 5.183 1.00 0.00 C ATOM 389 C CYS A 28 -9.361 -7.330 4.835 1.00 0.00 C ATOM 390 O CYS A 28 -9.304 -8.271 4.044 1.00 0.00 O ATOM 391 CB CYS A 28 -7.651 -6.864 6.600 1.00 0.00 C ATOM 392 SG CYS A 28 -6.809 -8.458 6.740 1.00 0.00 S ATOM 0 H CYS A 28 -8.439 -4.601 5.954 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.325 -6.787 4.478 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.980 -6.079 6.949 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.516 -6.863 7.263 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.454 -8.654 7.975 1.00 0.00 H new ATOM 398 N ARG A 29 -10.487 -6.954 5.434 1.00 0.00 N ATOM 399 CA ARG A 29 -11.748 -7.644 5.189 1.00 0.00 C ATOM 400 C ARG A 29 -12.033 -7.744 3.694 1.00 0.00 C ATOM 401 O ARG A 29 -11.906 -8.812 3.099 1.00 0.00 O ATOM 402 CB ARG A 29 -12.897 -6.915 5.889 1.00 0.00 C ATOM 403 CG ARG A 29 -14.229 -7.638 5.788 1.00 0.00 C ATOM 404 CD ARG A 29 -15.377 -6.762 6.267 1.00 0.00 C ATOM 405 NE ARG A 29 -15.587 -6.876 7.708 1.00 0.00 N ATOM 406 CZ ARG A 29 -16.735 -6.586 8.308 1.00 0.00 C ATOM 407 NH1 ARG A 29 -17.772 -6.167 7.597 1.00 0.00 N ATOM 408 NH2 ARG A 29 -16.849 -6.715 9.625 1.00 0.00 N ATOM 0 H ARG A 29 -10.552 -6.177 6.091 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.665 -8.653 5.594 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.644 -6.782 6.941 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.000 -5.919 5.458 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.405 -7.937 4.754 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.194 -8.551 6.382 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.171 -5.723 6.012 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.291 -7.044 5.744 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.809 -7.196 8.285 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -17.690 -6.066 6.585 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -18.653 -5.945 8.061 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.054 -7.037 10.177 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.732 -6.492 10.085 1.00 0.00 H new ATOM 422 N ASN A 30 -12.418 -6.623 3.093 1.00 0.00 N ATOM 423 CA ASN A 30 -12.722 -6.584 1.667 1.00 0.00 C ATOM 424 C ASN A 30 -11.519 -6.091 0.868 1.00 0.00 C ATOM 425 O ASN A 30 -10.828 -5.160 1.280 1.00 0.00 O ATOM 426 CB ASN A 30 -13.927 -5.679 1.405 1.00 0.00 C ATOM 427 CG ASN A 30 -14.484 -5.850 0.005 1.00 0.00 C ATOM 428 OD1 ASN A 30 -14.228 -6.854 -0.659 1.00 0.00 O ATOM 429 ND2 ASN A 30 -15.250 -4.865 -0.450 1.00 0.00 N ATOM 0 H ASN A 30 -12.527 -5.729 3.572 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.961 -7.597 1.344 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.708 -5.898 2.133 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -13.636 -4.639 1.553 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.653 -4.923 -1.385 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -15.435 -4.051 0.136 1.00 0.00 H new ATOM 436 N GLN A 31 -11.276 -6.723 -0.275 1.00 0.00 N ATOM 437 CA GLN A 31 -10.158 -6.349 -1.132 1.00 0.00 C ATOM 438 C GLN A 31 -10.182 -4.856 -1.439 1.00 0.00 C ATOM 439 O GLN A 31 -9.199 -4.149 -1.218 1.00 0.00 O ATOM 440 CB GLN A 31 -10.194 -7.151 -2.434 1.00 0.00 C ATOM 441 CG GLN A 31 -9.771 -8.601 -2.268 1.00 0.00 C ATOM 442 CD GLN A 31 -9.949 -9.410 -3.537 1.00 0.00 C ATOM 443 OE1 GLN A 31 -9.295 -9.153 -4.548 1.00 0.00 O ATOM 444 NE2 GLN A 31 -10.839 -10.395 -3.492 1.00 0.00 N ATOM 0 H GLN A 31 -11.839 -7.497 -0.629 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.234 -6.576 -0.600 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -11.204 -7.121 -2.842 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.541 -6.672 -3.164 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.725 -8.638 -1.962 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.354 -9.056 -1.467 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.359 -10.573 -2.633 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.002 -10.973 -4.316 1.00 0.00 H new ATOM 453 N PHE A 32 -11.313 -4.381 -1.951 1.00 0.00 N ATOM 454 CA PHE A 32 -11.467 -2.971 -2.290 1.00 0.00 C ATOM 455 C PHE A 32 -12.853 -2.466 -1.903 1.00 0.00 C ATOM 456 O PHE A 32 -13.852 -3.179 -2.002 1.00 0.00 O ATOM 457 CB PHE A 32 -11.233 -2.757 -3.787 1.00 0.00 C ATOM 458 CG PHE A 32 -11.991 -3.719 -4.656 1.00 0.00 C ATOM 459 CD1 PHE A 32 -11.616 -5.051 -4.727 1.00 0.00 C ATOM 460 CD2 PHE A 32 -13.078 -3.293 -5.401 1.00 0.00 C ATOM 461 CE1 PHE A 32 -12.311 -5.939 -5.526 1.00 0.00 C ATOM 462 CE2 PHE A 32 -13.777 -4.175 -6.202 1.00 0.00 C ATOM 463 CZ PHE A 32 -13.394 -5.501 -6.264 1.00 0.00 C ATOM 0 H PHE A 32 -12.137 -4.952 -2.140 1.00 0.00 H new ATOM 0 HA PHE A 32 -10.724 -2.405 -1.728 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.520 -1.739 -4.050 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -10.168 -2.852 -3.997 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.771 -5.399 -4.151 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -13.383 -2.258 -5.355 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -12.008 -6.975 -5.574 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -14.622 -3.829 -6.779 1.00 0.00 H new ATOM 0 HZ PHE A 32 -13.940 -6.193 -6.888 1.00 0.00 H new ATOM 473 N PRO A 33 -12.918 -1.206 -1.449 1.00 0.00 N ATOM 474 CA PRO A 33 -14.177 -0.576 -1.038 1.00 0.00 C ATOM 475 C PRO A 33 -15.102 -0.303 -2.219 1.00 0.00 C ATOM 476 O PRO A 33 -14.648 -0.135 -3.350 1.00 0.00 O ATOM 477 CB PRO A 33 -13.722 0.739 -0.400 1.00 0.00 C ATOM 478 CG PRO A 33 -12.409 1.037 -1.036 1.00 0.00 C ATOM 479 CD PRO A 33 -11.769 -0.297 -1.306 1.00 0.00 C ATOM 0 HA PRO A 33 -14.753 -1.215 -0.368 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.441 1.537 -0.584 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.625 0.641 0.681 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -12.541 1.601 -1.960 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.786 1.643 -0.379 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.160 -0.275 -2.210 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.115 -0.602 -0.489 1.00 0.00 H new ATOM 487 N GLY A 34 -16.403 -0.260 -1.949 1.00 0.00 N ATOM 488 CA GLY A 34 -17.371 -0.007 -2.999 1.00 0.00 C ATOM 489 C GLY A 34 -18.123 1.294 -2.794 1.00 0.00 C ATOM 490 O GLY A 34 -17.516 2.334 -2.543 1.00 0.00 O ATOM 0 H GLY A 34 -16.804 -0.396 -1.021 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -16.860 0.020 -3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.082 -0.832 -3.039 1.00 0.00 H new ATOM 494 N GLN A 35 -19.446 1.235 -2.902 1.00 0.00 N ATOM 495 CA GLN A 35 -20.280 2.418 -2.730 1.00 0.00 C ATOM 496 C GLN A 35 -20.726 2.562 -1.277 1.00 0.00 C ATOM 497 O GLN A 35 -20.523 3.605 -0.657 1.00 0.00 O ATOM 498 CB GLN A 35 -21.503 2.344 -3.645 1.00 0.00 C ATOM 499 CG GLN A 35 -21.207 2.724 -5.088 1.00 0.00 C ATOM 500 CD GLN A 35 -21.186 4.224 -5.303 1.00 0.00 C ATOM 501 OE1 GLN A 35 -20.140 4.864 -5.194 1.00 0.00 O ATOM 502 NE2 GLN A 35 -22.345 4.795 -5.610 1.00 0.00 N ATOM 0 H GLN A 35 -19.963 0.380 -3.108 1.00 0.00 H new ATOM 0 HA GLN A 35 -19.687 3.292 -2.999 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -21.905 1.331 -3.620 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.278 3.004 -3.256 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -20.244 2.305 -5.380 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.959 2.278 -5.739 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -23.188 4.227 -5.690 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -22.392 5.802 -5.766 1.00 0.00 H new ATOM 511 N SER A 36 -21.334 1.508 -0.743 1.00 0.00 N ATOM 512 CA SER A 36 -21.811 1.519 0.635 1.00 0.00 C ATOM 513 C SER A 36 -20.642 1.555 1.616 1.00 0.00 C ATOM 514 O SER A 36 -20.728 2.171 2.677 1.00 0.00 O ATOM 515 CB SER A 36 -22.681 0.290 0.906 1.00 0.00 C ATOM 516 OG SER A 36 -22.969 0.164 2.287 1.00 0.00 O ATOM 0 H SER A 36 -21.508 0.636 -1.243 1.00 0.00 H new ATOM 0 HA SER A 36 -22.410 2.418 0.778 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.611 0.368 0.343 1.00 0.00 H new ATOM 0 HB3 SER A 36 -22.170 -0.606 0.555 1.00 0.00 H new ATOM 0 HG SER A 36 -23.527 -0.628 2.434 1.00 0.00 H new ATOM 522 N GLU A 37 -19.552 0.888 1.251 1.00 0.00 N ATOM 523 CA GLU A 37 -18.366 0.842 2.098 1.00 0.00 C ATOM 524 C GLU A 37 -17.836 2.247 2.368 1.00 0.00 C ATOM 525 O GLU A 37 -17.939 2.757 3.483 1.00 0.00 O ATOM 526 CB GLU A 37 -17.276 -0.010 1.443 1.00 0.00 C ATOM 527 CG GLU A 37 -16.152 -0.393 2.390 1.00 0.00 C ATOM 528 CD GLU A 37 -16.632 -1.247 3.549 1.00 0.00 C ATOM 529 OE1 GLU A 37 -17.753 -1.789 3.462 1.00 0.00 O ATOM 530 OE2 GLU A 37 -15.885 -1.372 4.542 1.00 0.00 O ATOM 0 H GLU A 37 -19.466 0.372 0.375 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.647 0.390 3.049 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.728 -0.918 1.043 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.857 0.537 0.598 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -15.385 -0.935 1.837 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -15.685 0.512 2.779 1.00 0.00 H new ATOM 537 N VAL A 38 -17.267 2.867 1.338 1.00 0.00 N ATOM 538 CA VAL A 38 -16.721 4.212 1.463 1.00 0.00 C ATOM 539 C VAL A 38 -17.592 5.078 2.366 1.00 0.00 C ATOM 540 O VAL A 38 -17.111 5.657 3.339 1.00 0.00 O ATOM 541 CB VAL A 38 -16.588 4.894 0.089 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.296 6.377 0.254 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.506 4.217 -0.740 1.00 0.00 C ATOM 0 H VAL A 38 -17.173 2.458 0.408 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.731 4.111 1.907 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.535 4.792 -0.440 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.205 6.841 -0.728 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -17.110 6.849 0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.363 6.505 0.803 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -15.426 4.712 -1.708 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.552 4.285 -0.218 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -15.764 3.169 -0.889 1.00 0.00 H new ATOM 553 N GLU A 39 -18.878 5.161 2.036 1.00 0.00 N ATOM 554 CA GLU A 39 -19.816 5.956 2.817 1.00 0.00 C ATOM 555 C GLU A 39 -19.613 5.726 4.312 1.00 0.00 C ATOM 556 O GLU A 39 -19.655 6.665 5.108 1.00 0.00 O ATOM 557 CB GLU A 39 -21.256 5.615 2.428 1.00 0.00 C ATOM 558 CG GLU A 39 -21.661 6.147 1.064 1.00 0.00 C ATOM 559 CD GLU A 39 -23.147 6.437 0.969 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.948 5.541 1.307 1.00 0.00 O ATOM 561 OE2 GLU A 39 -23.508 7.559 0.557 1.00 0.00 O ATOM 0 H GLU A 39 -19.292 4.687 1.233 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.628 7.008 2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.379 4.532 2.437 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.932 6.019 3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.102 7.059 0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -21.387 5.421 0.299 1.00 0.00 H new ATOM 568 N HIS A 40 -19.392 4.469 4.686 1.00 0.00 N ATOM 569 CA HIS A 40 -19.183 4.113 6.085 1.00 0.00 C ATOM 570 C HIS A 40 -17.858 4.673 6.595 1.00 0.00 C ATOM 571 O HIS A 40 -17.800 5.286 7.661 1.00 0.00 O ATOM 572 CB HIS A 40 -19.208 2.595 6.256 1.00 0.00 C ATOM 573 CG HIS A 40 -18.697 2.133 7.586 1.00 0.00 C ATOM 574 ND1 HIS A 40 -19.118 2.675 8.782 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.798 1.174 7.905 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.497 2.070 9.779 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.689 1.155 9.274 1.00 0.00 N ATOM 0 H HIS A 40 -19.353 3.681 4.040 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.992 4.550 6.671 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.230 2.240 6.126 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.609 2.139 5.468 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.265 0.541 7.212 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.628 2.287 10.829 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -17.083 0.536 9.813 1.00 0.00 H new ATOM 586 N LEU A 41 -16.796 4.456 5.827 1.00 0.00 N ATOM 587 CA LEU A 41 -15.470 4.938 6.200 1.00 0.00 C ATOM 588 C LEU A 41 -15.465 6.456 6.351 1.00 0.00 C ATOM 589 O LEU A 41 -15.087 6.987 7.396 1.00 0.00 O ATOM 590 CB LEU A 41 -14.438 4.515 5.154 1.00 0.00 C ATOM 591 CG LEU A 41 -13.846 3.115 5.324 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.213 2.642 4.024 1.00 0.00 C ATOM 593 CD2 LEU A 41 -12.825 3.100 6.452 1.00 0.00 C ATOM 0 H LEU A 41 -16.827 3.949 4.942 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.207 4.495 7.160 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.902 4.574 4.170 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.621 5.237 5.165 1.00 0.00 H new ATOM 0 HG LEU A 41 -14.653 2.430 5.583 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -12.797 1.644 4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -13.970 2.613 3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.418 3.329 3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -12.415 2.096 6.558 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.020 3.799 6.224 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.308 3.395 7.384 1.00 0.00 H new ATOM 605 N THR A 42 -15.889 7.152 5.301 1.00 0.00 N ATOM 606 CA THR A 42 -15.935 8.608 5.316 1.00 0.00 C ATOM 607 C THR A 42 -16.364 9.131 6.681 1.00 0.00 C ATOM 608 O THR A 42 -15.874 10.160 7.147 1.00 0.00 O ATOM 609 CB THR A 42 -16.899 9.152 4.244 1.00 0.00 C ATOM 610 OG1 THR A 42 -18.144 8.446 4.303 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.298 9.014 2.854 1.00 0.00 C ATOM 0 H THR A 42 -16.206 6.730 4.428 1.00 0.00 H new ATOM 0 HA THR A 42 -14.926 8.957 5.097 1.00 0.00 H new ATOM 0 HB THR A 42 -17.070 10.210 4.444 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.131 7.822 5.059 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.997 9.405 2.115 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.365 9.576 2.804 1.00 0.00 H new ATOM 0 HG23 THR A 42 -16.100 7.962 2.646 1.00 0.00 H new ATOM 619 N LYS A 43 -17.283 8.415 7.322 1.00 0.00 N ATOM 620 CA LYS A 43 -17.778 8.804 8.636 1.00 0.00 C ATOM 621 C LYS A 43 -16.832 8.333 9.736 1.00 0.00 C ATOM 622 O LYS A 43 -16.510 9.084 10.656 1.00 0.00 O ATOM 623 CB LYS A 43 -19.176 8.228 8.869 1.00 0.00 C ATOM 624 CG LYS A 43 -20.226 8.773 7.917 1.00 0.00 C ATOM 625 CD LYS A 43 -21.600 8.194 8.210 1.00 0.00 C ATOM 626 CE LYS A 43 -21.718 6.762 7.713 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.130 6.286 7.724 1.00 0.00 N ATOM 0 H LYS A 43 -17.700 7.561 6.951 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.831 9.892 8.668 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.134 7.144 8.768 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.481 8.441 9.893 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -20.263 9.859 7.998 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.943 8.540 6.890 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.788 8.224 9.283 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -22.364 8.809 7.735 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.320 6.695 6.701 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.110 6.109 8.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.169 5.306 7.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.502 6.326 8.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -23.706 6.894 7.107 1.00 0.00 H new ATOM 641 N VAL A 44 -16.389 7.084 9.633 1.00 0.00 N ATOM 642 CA VAL A 44 -15.477 6.513 10.618 1.00 0.00 C ATOM 643 C VAL A 44 -14.253 7.399 10.812 1.00 0.00 C ATOM 644 O VAL A 44 -13.812 7.630 11.938 1.00 0.00 O ATOM 645 CB VAL A 44 -15.016 5.103 10.203 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.164 4.477 11.297 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.214 4.224 9.879 1.00 0.00 C ATOM 0 H VAL A 44 -16.646 6.448 8.878 1.00 0.00 H new ATOM 0 HA VAL A 44 -16.026 6.447 11.557 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.405 5.189 9.304 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.847 3.481 10.987 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.286 5.098 11.475 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.747 4.402 12.215 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.869 3.232 9.588 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.854 4.142 10.758 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.779 4.667 9.059 1.00 0.00 H new ATOM 657 N THR A 45 -13.707 7.896 9.707 1.00 0.00 N ATOM 658 CA THR A 45 -12.532 8.757 9.755 1.00 0.00 C ATOM 659 C THR A 45 -12.924 10.228 9.653 1.00 0.00 C ATOM 660 O THR A 45 -12.529 11.044 10.484 1.00 0.00 O ATOM 661 CB THR A 45 -11.543 8.423 8.622 1.00 0.00 C ATOM 662 OG1 THR A 45 -12.038 8.921 7.375 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.323 6.921 8.523 1.00 0.00 C ATOM 0 H THR A 45 -14.060 7.717 8.767 1.00 0.00 H new ATOM 0 HA THR A 45 -12.048 8.577 10.715 1.00 0.00 H new ATOM 0 HB THR A 45 -10.590 8.901 8.849 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.402 8.706 6.661 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.621 6.708 7.716 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.917 6.550 9.464 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.273 6.427 8.317 1.00 0.00 H new ATOM 671 N GLY A 46 -13.704 10.558 8.629 1.00 0.00 N ATOM 672 CA GLY A 46 -14.136 11.930 8.437 1.00 0.00 C ATOM 673 C GLY A 46 -13.436 12.603 7.275 1.00 0.00 C ATOM 674 O GLY A 46 -13.710 13.762 6.960 1.00 0.00 O ATOM 0 H GLY A 46 -14.045 9.900 7.928 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.213 11.948 8.268 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.947 12.498 9.348 1.00 0.00 H new ATOM 678 N LEU A 47 -12.524 11.877 6.635 1.00 0.00 N ATOM 679 CA LEU A 47 -11.780 12.411 5.500 1.00 0.00 C ATOM 680 C LEU A 47 -12.647 12.445 4.246 1.00 0.00 C ATOM 681 O LEU A 47 -13.567 11.640 4.094 1.00 0.00 O ATOM 682 CB LEU A 47 -10.527 11.571 5.246 1.00 0.00 C ATOM 683 CG LEU A 47 -9.566 11.425 6.427 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.621 10.254 6.205 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.782 12.712 6.639 1.00 0.00 C ATOM 0 H LEU A 47 -12.283 10.918 6.883 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.483 13.432 5.740 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.839 10.575 4.932 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.981 12.012 4.412 1.00 0.00 H new ATOM 0 HG LEU A 47 -10.152 11.228 7.325 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.945 10.166 7.055 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.198 9.335 6.103 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.042 10.421 5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -8.103 12.590 7.483 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.207 12.940 5.741 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.473 13.529 6.844 1.00 0.00 H new ATOM 697 N SER A 48 -12.346 13.378 3.349 1.00 0.00 N ATOM 698 CA SER A 48 -13.099 13.517 2.108 1.00 0.00 C ATOM 699 C SER A 48 -13.243 12.170 1.407 1.00 0.00 C ATOM 700 O SER A 48 -12.324 11.349 1.415 1.00 0.00 O ATOM 701 CB SER A 48 -12.410 14.517 1.177 1.00 0.00 C ATOM 702 OG SER A 48 -12.390 15.814 1.749 1.00 0.00 O ATOM 0 H SER A 48 -11.586 14.049 3.458 1.00 0.00 H new ATOM 0 HA SER A 48 -14.094 13.888 2.355 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.390 14.189 0.976 1.00 0.00 H new ATOM 0 HB3 SER A 48 -12.930 14.546 0.220 1.00 0.00 H new ATOM 0 HG SER A 48 -11.943 16.435 1.136 1.00 0.00 H new ATOM 708 N THR A 49 -14.405 11.945 0.801 1.00 0.00 N ATOM 709 CA THR A 49 -14.673 10.699 0.096 1.00 0.00 C ATOM 710 C THR A 49 -13.506 10.319 -0.810 1.00 0.00 C ATOM 711 O THR A 49 -13.164 9.143 -0.936 1.00 0.00 O ATOM 712 CB THR A 49 -15.955 10.796 -0.751 1.00 0.00 C ATOM 713 OG1 THR A 49 -16.970 11.499 -0.026 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.461 9.411 -1.129 1.00 0.00 C ATOM 0 H THR A 49 -15.177 12.612 0.785 1.00 0.00 H new ATOM 0 HA THR A 49 -14.807 9.929 0.856 1.00 0.00 H new ATOM 0 HB THR A 49 -15.719 11.341 -1.665 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.781 11.558 -0.573 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.367 9.505 -1.727 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.698 8.890 -1.707 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.681 8.844 -0.224 1.00 0.00 H new ATOM 722 N ARG A 50 -12.900 11.321 -1.438 1.00 0.00 N ATOM 723 CA ARG A 50 -11.772 11.090 -2.333 1.00 0.00 C ATOM 724 C ARG A 50 -10.509 10.761 -1.541 1.00 0.00 C ATOM 725 O ARG A 50 -9.663 9.993 -1.999 1.00 0.00 O ATOM 726 CB ARG A 50 -11.531 12.320 -3.210 1.00 0.00 C ATOM 727 CG ARG A 50 -10.668 12.037 -4.430 1.00 0.00 C ATOM 728 CD ARG A 50 -10.663 13.214 -5.393 1.00 0.00 C ATOM 729 NE ARG A 50 -10.251 12.819 -6.738 1.00 0.00 N ATOM 730 CZ ARG A 50 -11.063 12.235 -7.612 1.00 0.00 C ATOM 731 NH1 ARG A 50 -12.322 11.979 -7.285 1.00 0.00 N ATOM 732 NH2 ARG A 50 -10.615 11.904 -8.817 1.00 0.00 N ATOM 0 H ARG A 50 -13.171 12.300 -1.344 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.013 10.239 -2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.492 12.716 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.055 13.096 -2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.648 11.820 -4.113 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -11.039 11.149 -4.941 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -11.660 13.653 -5.434 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.989 13.985 -5.019 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.288 13.002 -7.021 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -12.670 12.231 -6.360 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -12.943 11.530 -7.959 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.647 12.098 -9.072 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.239 11.456 -9.488 1.00 0.00 H new ATOM 746 N GLU A 51 -10.391 11.347 -0.354 1.00 0.00 N ATOM 747 CA GLU A 51 -9.231 11.116 0.498 1.00 0.00 C ATOM 748 C GLU A 51 -9.233 9.692 1.048 1.00 0.00 C ATOM 749 O GLU A 51 -8.179 9.092 1.253 1.00 0.00 O ATOM 750 CB GLU A 51 -9.211 12.120 1.653 1.00 0.00 C ATOM 751 CG GLU A 51 -8.556 13.444 1.297 1.00 0.00 C ATOM 752 CD GLU A 51 -7.042 13.374 1.331 1.00 0.00 C ATOM 753 OE1 GLU A 51 -6.493 12.292 1.035 1.00 0.00 O ATOM 754 OE2 GLU A 51 -6.406 14.399 1.653 1.00 0.00 O ATOM 0 H GLU A 51 -11.084 11.984 0.039 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.335 11.251 -0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.234 12.307 1.979 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.683 11.678 2.498 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.880 13.749 0.302 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.896 14.212 1.992 1.00 0.00 H new ATOM 761 N VAL A 52 -10.428 9.158 1.284 1.00 0.00 N ATOM 762 CA VAL A 52 -10.570 7.805 1.808 1.00 0.00 C ATOM 763 C VAL A 52 -10.220 6.766 0.749 1.00 0.00 C ATOM 764 O VAL A 52 -9.375 5.897 0.971 1.00 0.00 O ATOM 765 CB VAL A 52 -12.001 7.546 2.314 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.120 6.142 2.885 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.396 8.588 3.350 1.00 0.00 C ATOM 0 H VAL A 52 -11.311 9.642 1.121 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.876 7.715 2.644 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.686 7.628 1.470 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.138 5.978 3.237 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.882 5.413 2.111 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.425 6.027 3.717 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.410 8.390 3.697 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.708 8.541 4.194 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.353 9.581 2.902 1.00 0.00 H new ATOM 777 N ARG A 53 -10.876 6.859 -0.404 1.00 0.00 N ATOM 778 CA ARG A 53 -10.635 5.927 -1.498 1.00 0.00 C ATOM 779 C ARG A 53 -9.173 5.964 -1.933 1.00 0.00 C ATOM 780 O ARG A 53 -8.560 4.925 -2.178 1.00 0.00 O ATOM 781 CB ARG A 53 -11.541 6.257 -2.686 1.00 0.00 C ATOM 782 CG ARG A 53 -12.976 5.789 -2.506 1.00 0.00 C ATOM 783 CD ARG A 53 -13.781 5.955 -3.785 1.00 0.00 C ATOM 784 NE ARG A 53 -14.362 7.290 -3.896 1.00 0.00 N ATOM 785 CZ ARG A 53 -15.437 7.565 -4.628 1.00 0.00 C ATOM 786 NH1 ARG A 53 -16.045 6.601 -5.307 1.00 0.00 N ATOM 787 NH2 ARG A 53 -15.907 8.804 -4.679 1.00 0.00 N ATOM 0 H ARG A 53 -11.579 7.571 -0.604 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.864 4.922 -1.143 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.537 7.335 -2.847 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.128 5.799 -3.585 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.983 4.742 -2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.447 6.356 -1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.138 5.767 -4.645 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.576 5.210 -3.812 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.919 8.053 -3.384 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.688 5.646 -5.268 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.870 6.814 -5.868 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.444 9.547 -4.156 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -16.732 9.014 -5.241 1.00 0.00 H new ATOM 801 N LYS A 54 -8.621 7.169 -2.027 1.00 0.00 N ATOM 802 CA LYS A 54 -7.231 7.344 -2.432 1.00 0.00 C ATOM 803 C LYS A 54 -6.304 6.479 -1.583 1.00 0.00 C ATOM 804 O LYS A 54 -5.562 5.648 -2.108 1.00 0.00 O ATOM 805 CB LYS A 54 -6.824 8.814 -2.313 1.00 0.00 C ATOM 806 CG LYS A 54 -5.455 9.116 -2.898 1.00 0.00 C ATOM 807 CD LYS A 54 -5.544 9.470 -4.373 1.00 0.00 C ATOM 808 CE LYS A 54 -4.189 9.877 -4.931 1.00 0.00 C ATOM 809 NZ LYS A 54 -3.290 8.704 -5.113 1.00 0.00 N ATOM 0 H LYS A 54 -9.115 8.039 -1.828 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.140 7.031 -3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.569 9.430 -2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.832 9.100 -1.261 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.999 9.942 -2.352 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.805 8.251 -2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.927 8.615 -4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.255 10.285 -4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.327 10.381 -5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.719 10.594 -4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.377 9.023 -5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.138 8.237 -4.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.727 8.032 -5.775 1.00 0.00 H new ATOM 823 N TRP A 55 -6.353 6.679 -0.272 1.00 0.00 N ATOM 824 CA TRP A 55 -5.518 5.916 0.649 1.00 0.00 C ATOM 825 C TRP A 55 -5.366 4.474 0.179 1.00 0.00 C ATOM 826 O TRP A 55 -4.256 4.007 -0.075 1.00 0.00 O ATOM 827 CB TRP A 55 -6.116 5.948 2.057 1.00 0.00 C ATOM 828 CG TRP A 55 -5.328 5.152 3.054 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.291 5.599 3.823 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.514 3.773 3.388 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.821 4.579 4.615 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.554 3.449 4.368 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.398 2.780 2.958 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.456 2.174 4.921 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.299 1.515 3.506 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.334 1.221 4.480 1.00 0.00 C ATOM 0 H TRP A 55 -6.962 7.363 0.178 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.530 6.376 0.671 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.177 6.982 2.395 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.135 5.564 2.020 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -3.899 6.605 3.810 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.051 4.652 5.280 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.146 2.997 2.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.713 1.946 5.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.976 0.740 3.179 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.283 0.223 4.890 1.00 0.00 H new ATOM 847 N PHE A 56 -6.490 3.773 0.066 1.00 0.00 N ATOM 848 CA PHE A 56 -6.482 2.382 -0.373 1.00 0.00 C ATOM 849 C PHE A 56 -5.439 2.163 -1.466 1.00 0.00 C ATOM 850 O PHE A 56 -4.719 1.164 -1.461 1.00 0.00 O ATOM 851 CB PHE A 56 -7.865 1.978 -0.885 1.00 0.00 C ATOM 852 CG PHE A 56 -8.845 1.672 0.212 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.448 2.696 0.924 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.161 0.361 0.531 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.350 2.417 1.934 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.062 0.077 1.539 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.657 1.106 2.243 1.00 0.00 C ATOM 0 H PHE A 56 -7.417 4.145 0.272 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.223 1.759 0.483 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.264 2.782 -1.504 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.765 1.102 -1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.211 3.723 0.688 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -8.698 -0.448 -0.015 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.815 3.224 2.481 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.301 -0.949 1.777 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.360 0.886 3.033 1.00 0.00 H new ATOM 867 N SER A 57 -5.364 3.104 -2.402 1.00 0.00 N ATOM 868 CA SER A 57 -4.413 3.013 -3.503 1.00 0.00 C ATOM 869 C SER A 57 -2.985 2.893 -2.980 1.00 0.00 C ATOM 870 O SER A 57 -2.198 2.083 -3.471 1.00 0.00 O ATOM 871 CB SER A 57 -4.535 4.237 -4.412 1.00 0.00 C ATOM 872 OG SER A 57 -4.010 3.970 -5.701 1.00 0.00 O ATOM 0 H SER A 57 -5.951 3.938 -2.420 1.00 0.00 H new ATOM 0 HA SER A 57 -4.646 2.117 -4.079 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.582 4.529 -4.496 1.00 0.00 H new ATOM 0 HB3 SER A 57 -4.004 5.079 -3.967 1.00 0.00 H new ATOM 0 HG SER A 57 -4.102 4.768 -6.263 1.00 0.00 H new ATOM 878 N ASP A 58 -2.659 3.705 -1.982 1.00 0.00 N ATOM 879 CA ASP A 58 -1.325 3.690 -1.390 1.00 0.00 C ATOM 880 C ASP A 58 -0.958 2.289 -0.914 1.00 0.00 C ATOM 881 O ASP A 58 -0.077 1.642 -1.481 1.00 0.00 O ATOM 882 CB ASP A 58 -1.253 4.675 -0.221 1.00 0.00 C ATOM 883 CG ASP A 58 0.174 4.985 0.186 1.00 0.00 C ATOM 884 OD1 ASP A 58 0.881 5.660 -0.593 1.00 0.00 O ATOM 885 OD2 ASP A 58 0.585 4.555 1.285 1.00 0.00 O ATOM 0 H ASP A 58 -3.298 4.382 -1.565 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.610 3.993 -2.155 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.758 5.600 -0.497 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.790 4.261 0.633 1.00 0.00 H new ATOM 890 N ARG A 59 -1.636 1.826 0.130 1.00 0.00 N ATOM 891 CA ARG A 59 -1.378 0.502 0.684 1.00 0.00 C ATOM 892 C ARG A 59 -1.255 -0.537 -0.427 1.00 0.00 C ATOM 893 O ARG A 59 -0.287 -1.296 -0.476 1.00 0.00 O ATOM 894 CB ARG A 59 -2.497 0.102 1.648 1.00 0.00 C ATOM 895 CG ARG A 59 -2.247 0.536 3.084 1.00 0.00 C ATOM 896 CD ARG A 59 -1.360 -0.456 3.819 1.00 0.00 C ATOM 897 NE ARG A 59 -0.855 0.089 5.076 1.00 0.00 N ATOM 898 CZ ARG A 59 0.100 1.011 5.147 1.00 0.00 C ATOM 899 NH1 ARG A 59 0.649 1.489 4.039 1.00 0.00 N ATOM 900 NH2 ARG A 59 0.505 1.457 6.329 1.00 0.00 N ATOM 0 H ARG A 59 -2.369 2.348 0.610 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.435 0.541 1.229 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.435 0.538 1.304 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.619 -0.981 1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.778 1.520 3.092 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.198 0.632 3.607 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.924 -1.367 4.019 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.521 -0.734 3.181 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.257 -0.257 5.947 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.339 1.149 3.129 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.382 2.196 4.097 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.084 1.092 7.183 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.238 2.164 6.383 1.00 0.00 H new ATOM 914 N ARG A 60 -2.242 -0.564 -1.317 1.00 0.00 N ATOM 915 CA ARG A 60 -2.245 -1.510 -2.426 1.00 0.00 C ATOM 916 C ARG A 60 -0.942 -1.425 -3.217 1.00 0.00 C ATOM 917 O ARG A 60 -0.223 -2.415 -3.358 1.00 0.00 O ATOM 918 CB ARG A 60 -3.433 -1.241 -3.351 1.00 0.00 C ATOM 919 CG ARG A 60 -4.778 -1.578 -2.727 1.00 0.00 C ATOM 920 CD ARG A 60 -5.927 -0.988 -3.530 1.00 0.00 C ATOM 921 NE ARG A 60 -6.402 -1.906 -4.561 1.00 0.00 N ATOM 922 CZ ARG A 60 -5.837 -2.023 -5.758 1.00 0.00 C ATOM 923 NH1 ARG A 60 -4.783 -1.283 -6.072 1.00 0.00 N ATOM 924 NH2 ARG A 60 -6.328 -2.881 -6.644 1.00 0.00 N ATOM 0 H ARG A 60 -3.050 0.058 -1.291 1.00 0.00 H new ATOM 0 HA ARG A 60 -2.335 -2.515 -2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.428 -0.190 -3.638 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -3.310 -1.822 -4.265 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -4.892 -2.660 -2.668 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.813 -1.197 -1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.749 -0.740 -2.858 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.604 -0.057 -3.995 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.212 -2.489 -4.351 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.404 -0.622 -5.394 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.351 -1.375 -6.991 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -7.140 -3.451 -6.406 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.894 -2.970 -7.563 1.00 0.00 H new ATOM 938 N TYR A 61 -0.644 -0.236 -3.730 1.00 0.00 N ATOM 939 CA TYR A 61 0.570 -0.023 -4.509 1.00 0.00 C ATOM 940 C TYR A 61 1.786 -0.601 -3.792 1.00 0.00 C ATOM 941 O TYR A 61 2.749 -1.032 -4.426 1.00 0.00 O ATOM 942 CB TYR A 61 0.778 1.470 -4.767 1.00 0.00 C ATOM 943 CG TYR A 61 1.555 1.763 -6.031 1.00 0.00 C ATOM 944 CD1 TYR A 61 0.943 1.704 -7.276 1.00 0.00 C ATOM 945 CD2 TYR A 61 2.902 2.100 -5.979 1.00 0.00 C ATOM 946 CE1 TYR A 61 1.649 1.969 -8.433 1.00 0.00 C ATOM 947 CE2 TYR A 61 3.616 2.370 -7.130 1.00 0.00 C ATOM 948 CZ TYR A 61 2.986 2.303 -8.355 1.00 0.00 C ATOM 949 OH TYR A 61 3.692 2.569 -9.506 1.00 0.00 O ATOM 0 H TYR A 61 -1.226 0.594 -3.620 1.00 0.00 H new ATOM 0 HA TYR A 61 0.455 -0.538 -5.463 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -0.194 1.959 -4.827 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.303 1.907 -3.918 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -0.104 1.446 -7.341 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.399 2.152 -5.022 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.158 1.915 -9.393 1.00 0.00 H new ATOM 0 HE2 TYR A 61 4.662 2.632 -7.071 1.00 0.00 H new ATOM 0 HH TYR A 61 4.619 2.789 -9.278 1.00 0.00 H new