USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 343 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 13 GLN : amide:sc= -2.75! C(o=-2.8!,f=-3!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0289 X(o=-0.029,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 82:sc= 1.16 USER MOD Single : A 25 HIS : +bothHN:sc= -10.2! C(o=-10!,f=-17!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.333 F(o=-1.6,f=-0.33) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= -1.79! (180deg=-1.79!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0.0627 USER MOD Single : A 49 GLN : amide:sc= -0.303 K(o=-0.3,f=-0.91) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN :FLIP amide:sc= -0.572 F(o=-1.5,f=-0.57) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.079 -1.663 -3.548 1.00 15.00 N ATOM 187 CA GLN A 13 6.370 -2.549 -4.465 1.00 15.00 C ATOM 188 C GLN A 13 4.948 -2.052 -4.721 1.00 15.00 C ATOM 189 O GLN A 13 4.035 -2.848 -4.942 1.00 15.00 O ATOM 190 CB GLN A 13 6.323 -3.968 -3.896 1.00 15.00 C ATOM 191 CG GLN A 13 7.619 -4.740 -4.071 1.00 15.00 C ATOM 192 CD GLN A 13 7.731 -5.396 -5.433 1.00 15.00 C ATOM 193 OE1 GLN A 13 7.510 -6.598 -5.574 1.00 15.00 O ATOM 194 NE2 GLN A 13 8.077 -4.608 -6.446 1.00 15.00 N ATOM 0 HA GLN A 13 6.910 -2.554 -5.412 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.082 -3.916 -2.834 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.515 -4.517 -4.380 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.462 -4.064 -3.928 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.689 -5.505 -3.297 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.251 -3.616 -6.284 1.00 15.00 H new ATOM 0 HE22 GLN A 13 8.168 -4.995 -7.385 1.00 15.00 H new ATOM 203 N ALA A 14 4.758 -0.737 -4.682 1.00 15.00 N ATOM 204 CA ALA A 14 3.442 -0.149 -4.902 1.00 15.00 C ATOM 205 C ALA A 14 2.866 -0.577 -6.249 1.00 15.00 C ATOM 206 O ALA A 14 1.744 -1.073 -6.324 1.00 15.00 O ATOM 207 CB ALA A 14 3.527 1.366 -4.808 1.00 15.00 C ATOM 0 H ALA A 14 5.498 -0.059 -4.500 1.00 15.00 H new ATOM 0 HA ALA A 14 2.768 -0.512 -4.126 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.540 1.797 -4.974 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.885 1.650 -3.818 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.217 1.739 -5.565 1.00 15.00 H new ATOM 213 N THR A 15 3.643 -0.403 -7.311 1.00 15.00 N ATOM 214 CA THR A 15 3.201 -0.802 -8.644 1.00 15.00 C ATOM 215 C THR A 15 2.815 -2.278 -8.642 1.00 15.00 C ATOM 216 O THR A 15 1.993 -2.719 -9.444 1.00 15.00 O ATOM 217 CB THR A 15 4.312 -0.542 -9.663 1.00 15.00 C ATOM 218 OG1 THR A 15 4.495 0.849 -9.862 1.00 15.00 O ATOM 219 CG2 THR A 15 4.061 -1.170 -11.019 1.00 15.00 C ATOM 0 H THR A 15 4.576 0.008 -7.278 1.00 15.00 H new ATOM 0 HA THR A 15 2.328 -0.212 -8.923 1.00 15.00 H new ATOM 0 HB THR A 15 5.200 -1.005 -9.233 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.211 0.995 -10.516 1.00 15.00 H new ATOM 0 HG21 THR A 15 4.892 -0.941 -11.686 1.00 15.00 H new ATOM 0 HG22 THR A 15 3.972 -2.251 -10.909 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.138 -0.771 -11.440 1.00 15.00 H new ATOM 227 N GLU A 16 3.392 -3.029 -7.707 1.00 15.00 N ATOM 228 CA GLU A 16 3.084 -4.444 -7.570 1.00 15.00 C ATOM 229 C GLU A 16 1.787 -4.586 -6.793 1.00 15.00 C ATOM 230 O GLU A 16 1.017 -5.522 -6.997 1.00 15.00 O ATOM 231 CB GLU A 16 4.220 -5.187 -6.865 1.00 15.00 C ATOM 232 CG GLU A 16 5.295 -5.693 -7.814 1.00 15.00 C ATOM 233 CD GLU A 16 4.834 -6.875 -8.643 1.00 15.00 C ATOM 234 OE1 GLU A 16 3.663 -6.878 -9.077 1.00 15.00 O ATOM 235 OE2 GLU A 16 5.646 -7.801 -8.858 1.00 15.00 O ATOM 0 H GLU A 16 4.075 -2.678 -7.035 1.00 15.00 H new ATOM 0 HA GLU A 16 2.971 -4.887 -8.559 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.677 -4.523 -6.131 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.805 -6.032 -6.315 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.597 -4.884 -8.479 1.00 15.00 H new ATOM 0 HG3 GLU A 16 6.176 -5.979 -7.239 1.00 15.00 H new ATOM 242 N ILE A 17 1.545 -3.607 -5.929 1.00 15.00 N ATOM 243 CA ILE A 17 0.336 -3.556 -5.136 1.00 15.00 C ATOM 244 C ILE A 17 -0.825 -3.243 -6.060 1.00 15.00 C ATOM 245 O ILE A 17 -1.890 -3.857 -5.997 1.00 15.00 O ATOM 246 CB ILE A 17 0.451 -2.457 -4.056 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.324 -2.914 -2.884 1.00 15.00 C ATOM 248 CG2 ILE A 17 -0.923 -2.029 -3.557 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.151 -4.365 -2.514 1.00 15.00 C ATOM 0 H ILE A 17 2.185 -2.830 -5.763 1.00 15.00 H new ATOM 0 HA ILE A 17 0.179 -4.513 -4.639 1.00 15.00 H new ATOM 0 HB ILE A 17 0.931 -1.596 -4.521 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.370 -2.737 -3.134 1.00 15.00 H new ATOM 0 HG13 ILE A 17 1.095 -2.299 -2.014 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.810 -1.255 -2.798 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.507 -1.638 -4.390 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.437 -2.888 -3.125 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.804 -4.607 -1.676 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.114 -4.547 -2.230 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.409 -4.991 -3.368 1.00 15.00 H new ATOM 261 N LEU A 18 -0.576 -2.286 -6.939 1.00 15.00 N ATOM 262 CA LEU A 18 -1.546 -1.863 -7.926 1.00 15.00 C ATOM 263 C LEU A 18 -1.733 -2.964 -8.950 1.00 15.00 C ATOM 264 O LEU A 18 -2.847 -3.242 -9.388 1.00 15.00 O ATOM 265 CB LEU A 18 -1.043 -0.598 -8.599 1.00 15.00 C ATOM 266 CG LEU A 18 -0.834 0.586 -7.655 1.00 15.00 C ATOM 267 CD1 LEU A 18 -0.321 1.797 -8.416 1.00 15.00 C ATOM 268 CD2 LEU A 18 -2.125 0.918 -6.918 1.00 15.00 C ATOM 0 H LEU A 18 0.309 -1.781 -6.985 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.505 -1.660 -7.449 1.00 15.00 H new ATOM 0 HB2 LEU A 18 -0.099 -0.819 -9.098 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.753 -0.307 -9.373 1.00 15.00 H new ATOM 0 HG LEU A 18 -0.082 0.306 -6.917 1.00 15.00 H new ATOM 0 HD11 LEU A 18 -0.179 2.628 -7.725 1.00 15.00 H new ATOM 0 HD12 LEU A 18 0.630 1.553 -8.890 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -1.045 2.080 -9.180 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.956 1.763 -6.251 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.900 1.175 -7.640 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.444 0.054 -6.335 1.00 15.00 H new ATOM 280 N ASN A 19 -0.628 -3.611 -9.305 1.00 15.00 N ATOM 281 CA ASN A 19 -0.670 -4.710 -10.252 1.00 15.00 C ATOM 282 C ASN A 19 -1.433 -5.859 -9.625 1.00 15.00 C ATOM 283 O ASN A 19 -2.400 -6.358 -10.193 1.00 15.00 O ATOM 284 CB ASN A 19 0.742 -5.154 -10.637 1.00 15.00 C ATOM 285 CG ASN A 19 0.750 -6.092 -11.829 1.00 15.00 C ATOM 286 OD1 ASN A 19 1.182 -7.240 -11.727 1.00 15.00 O ATOM 287 ND2 ASN A 19 0.270 -5.606 -12.968 1.00 15.00 N ATOM 0 H ASN A 19 0.303 -3.391 -8.950 1.00 15.00 H new ATOM 0 HA ASN A 19 -1.172 -4.384 -11.163 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.346 -4.276 -10.865 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.209 -5.649 -9.786 1.00 15.00 H new ATOM 0 HD21 ASN A 19 0.249 -6.191 -13.803 1.00 15.00 H new ATOM 0 HD22 ASN A 19 -0.078 -4.648 -13.007 1.00 15.00 H new ATOM 294 N GLU A 20 -1.013 -6.248 -8.425 1.00 15.00 N ATOM 295 CA GLU A 20 -1.680 -7.314 -7.697 1.00 15.00 C ATOM 296 C GLU A 20 -3.140 -6.944 -7.471 1.00 15.00 C ATOM 297 O GLU A 20 -4.008 -7.814 -7.406 1.00 15.00 O ATOM 298 CB GLU A 20 -0.987 -7.572 -6.358 1.00 15.00 C ATOM 299 CG GLU A 20 -1.233 -8.967 -5.804 1.00 15.00 C ATOM 300 CD GLU A 20 -0.181 -9.390 -4.799 1.00 15.00 C ATOM 301 OE1 GLU A 20 1.008 -9.070 -5.011 1.00 15.00 O ATOM 302 OE2 GLU A 20 -0.546 -10.042 -3.797 1.00 15.00 O ATOM 0 H GLU A 20 -0.214 -5.839 -7.939 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.627 -8.228 -8.288 1.00 15.00 H new ATOM 0 HB2 GLU A 20 0.086 -7.422 -6.479 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.332 -6.836 -5.632 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -2.215 -8.998 -5.331 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -1.252 -9.682 -6.626 1.00 15.00 H new ATOM 309 N TYR A 21 -3.407 -5.640 -7.374 1.00 15.00 N ATOM 310 CA TYR A 21 -4.769 -5.159 -7.181 1.00 15.00 C ATOM 311 C TYR A 21 -5.533 -5.219 -8.498 1.00 15.00 C ATOM 312 O TYR A 21 -6.479 -5.986 -8.649 1.00 15.00 O ATOM 313 CB TYR A 21 -4.745 -3.725 -6.643 1.00 15.00 C ATOM 314 CG TYR A 21 -6.116 -3.136 -6.391 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.064 -3.825 -5.646 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.461 -1.889 -6.901 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.317 -3.290 -5.415 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.713 -1.347 -6.674 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.636 -2.052 -5.931 1.00 15.00 C ATOM 320 OH TYR A 21 -9.883 -1.516 -5.703 1.00 15.00 O ATOM 0 H TYR A 21 -2.701 -4.906 -7.426 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.274 -5.796 -6.455 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.177 -3.707 -5.713 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.214 -3.091 -7.353 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.818 -4.795 -5.240 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.740 -1.335 -7.484 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.043 -3.839 -4.833 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.966 -0.377 -7.076 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.225 -1.838 -4.843 1.00 15.00 H new ATOM 330 N PHE A 22 -5.091 -4.413 -9.452 1.00 15.00 N ATOM 331 CA PHE A 22 -5.702 -4.349 -10.774 1.00 15.00 C ATOM 332 C PHE A 22 -5.948 -5.745 -11.345 1.00 15.00 C ATOM 333 O PHE A 22 -6.961 -5.993 -11.997 1.00 15.00 O ATOM 334 CB PHE A 22 -4.793 -3.544 -11.707 1.00 15.00 C ATOM 335 CG PHE A 22 -5.171 -3.638 -13.155 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.377 -3.127 -13.602 1.00 15.00 C ATOM 337 CD2 PHE A 22 -4.322 -4.246 -14.064 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.731 -3.217 -14.934 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.672 -4.343 -15.398 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.879 -3.828 -15.832 1.00 15.00 C ATOM 0 H PHE A 22 -4.297 -3.783 -9.332 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.671 -3.858 -10.687 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.813 -2.497 -11.404 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.767 -3.891 -11.586 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -7.049 -2.653 -12.902 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -3.378 -4.648 -13.728 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.673 -2.810 -15.272 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -4.004 -4.820 -16.099 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.155 -3.904 -16.873 1.00 15.00 H new ATOM 350 N TYR A 23 -5.005 -6.642 -11.100 1.00 15.00 N ATOM 351 CA TYR A 23 -5.091 -8.009 -11.589 1.00 15.00 C ATOM 352 C TYR A 23 -6.043 -8.854 -10.736 1.00 15.00 C ATOM 353 O TYR A 23 -6.983 -9.454 -11.253 1.00 15.00 O ATOM 354 CB TYR A 23 -3.701 -8.640 -11.583 1.00 15.00 C ATOM 355 CG TYR A 23 -3.089 -8.778 -12.958 1.00 15.00 C ATOM 356 CD1 TYR A 23 -3.431 -9.836 -13.791 1.00 15.00 C ATOM 357 CD2 TYR A 23 -2.170 -7.846 -13.423 1.00 15.00 C ATOM 358 CE1 TYR A 23 -2.873 -9.961 -15.048 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.609 -7.964 -14.679 1.00 15.00 C ATOM 360 CZ TYR A 23 -1.962 -9.023 -15.488 1.00 15.00 C ATOM 361 OH TYR A 23 -1.405 -9.145 -16.740 1.00 15.00 O ATOM 0 H TYR A 23 -4.163 -6.444 -10.559 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.486 -7.981 -12.605 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -3.041 -8.036 -10.960 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.761 -9.626 -11.122 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -4.144 -10.572 -13.450 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.890 -7.016 -12.792 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -3.149 -10.789 -15.684 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.897 -7.230 -15.026 1.00 15.00 H new ATOM 0 HH TYR A 23 -0.785 -8.402 -16.896 1.00 15.00 H new ATOM 371 N SER A 24 -5.791 -8.881 -9.423 1.00 15.00 N ATOM 372 CA SER A 24 -6.616 -9.618 -8.471 1.00 15.00 C ATOM 373 C SER A 24 -8.071 -9.498 -8.847 1.00 15.00 C ATOM 374 O SER A 24 -8.869 -10.422 -8.690 1.00 15.00 O ATOM 375 CB SER A 24 -6.395 -9.095 -7.051 1.00 15.00 C ATOM 376 OG SER A 24 -5.282 -9.726 -6.442 1.00 15.00 O ATOM 0 H SER A 24 -5.007 -8.390 -8.994 1.00 15.00 H new ATOM 0 HA SER A 24 -6.327 -10.668 -8.501 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.236 -8.017 -7.078 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.289 -9.270 -6.452 1.00 15.00 H new ATOM 0 HG SER A 24 -4.456 -9.288 -6.737 1.00 15.00 H new ATOM 382 N HIS A 25 -8.391 -8.309 -9.318 1.00 15.00 N ATOM 383 CA HIS A 25 -9.729 -7.961 -9.703 1.00 15.00 C ATOM 384 C HIS A 25 -9.766 -7.466 -11.145 1.00 15.00 C ATOM 385 O HIS A 25 -10.515 -6.552 -11.489 1.00 15.00 O ATOM 386 CB HIS A 25 -10.221 -6.898 -8.742 1.00 15.00 C ATOM 387 CG HIS A 25 -9.525 -5.593 -8.892 1.00 15.00 C ATOM 388 ND1 HIS A 25 -9.715 -4.782 -9.979 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.622 -4.967 -8.104 1.00 15.00 C ATOM 390 CE1 HIS A 25 -8.962 -3.715 -9.862 1.00 15.00 C ATOM 391 NE2 HIS A 25 -8.287 -3.794 -8.733 1.00 15.00 N ATOM 0 H HIS A 25 -7.716 -7.554 -9.442 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.379 -8.835 -9.655 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -11.290 -6.750 -8.894 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.090 -7.255 -7.720 1.00 15.00 H new ATOM 0 HD1 HIS A 25 -10.344 -4.977 -10.758 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.238 -5.322 -7.159 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -8.904 -2.905 -10.574 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -7.626 -3.100 -8.385 1.00 15.00 H new ATOM 400 N LEU A 26 -8.940 -8.083 -11.979 1.00 15.00 N ATOM 401 CA LEU A 26 -8.844 -7.727 -13.388 1.00 15.00 C ATOM 402 C LEU A 26 -10.156 -7.973 -14.136 1.00 15.00 C ATOM 403 O LEU A 26 -10.310 -7.545 -15.280 1.00 15.00 O ATOM 404 CB LEU A 26 -7.706 -8.511 -14.039 1.00 15.00 C ATOM 405 CG LEU A 26 -7.266 -7.998 -15.407 1.00 15.00 C ATOM 406 CD1 LEU A 26 -6.482 -6.706 -15.255 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.436 -9.049 -16.128 1.00 15.00 C ATOM 0 H LEU A 26 -8.319 -8.842 -11.699 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.637 -6.659 -13.449 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.846 -8.497 -13.369 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -8.014 -9.552 -14.140 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.153 -7.795 -16.007 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -6.173 -6.350 -16.238 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -7.109 -5.954 -14.777 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -5.600 -6.886 -14.641 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.131 -8.666 -17.102 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.551 -9.283 -15.536 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.031 -9.952 -16.263 1.00 15.00 H new ATOM 419 N SER A 27 -11.103 -8.650 -13.491 1.00 15.00 N ATOM 420 CA SER A 27 -12.394 -8.920 -14.114 1.00 15.00 C ATOM 421 C SER A 27 -13.176 -7.620 -14.273 1.00 15.00 C ATOM 422 O SER A 27 -13.931 -7.444 -15.230 1.00 15.00 O ATOM 423 CB SER A 27 -13.196 -9.915 -13.272 1.00 15.00 C ATOM 424 OG SER A 27 -12.541 -11.170 -13.202 1.00 15.00 O ATOM 0 H SER A 27 -11.002 -9.018 -12.545 1.00 15.00 H new ATOM 0 HA SER A 27 -12.223 -9.356 -15.098 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.334 -9.517 -12.267 1.00 15.00 H new ATOM 0 HB3 SER A 27 -14.189 -10.043 -13.703 1.00 15.00 H new ATOM 0 HG SER A 27 -13.073 -11.787 -12.657 1.00 15.00 H new ATOM 430 N ASN A 28 -12.975 -6.711 -13.326 1.00 15.00 N ATOM 431 CA ASN A 28 -13.635 -5.412 -13.336 1.00 15.00 C ATOM 432 C ASN A 28 -12.738 -4.373 -12.667 1.00 15.00 C ATOM 433 O ASN A 28 -13.043 -3.878 -11.582 1.00 15.00 O ATOM 434 CB ASN A 28 -14.982 -5.489 -12.613 1.00 15.00 C ATOM 435 CG ASN A 28 -14.879 -6.194 -11.275 1.00 15.00 C ATOM 436 OD1 ASN A 28 -14.692 -7.508 -11.310 1.00 15.00 O flip ATOM 437 ND2 ASN A 28 -14.965 -5.565 -10.221 1.00 15.00 N flip ATOM 0 H ASN A 28 -12.351 -6.854 -12.532 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.816 -5.117 -14.370 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.368 -4.481 -12.461 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.700 -6.014 -13.243 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -15.109 -4.555 -10.240 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -14.892 -6.053 -9.328 1.00 15.00 H new ATOM 444 N PRO A 29 -11.599 -4.050 -13.304 1.00 15.00 N ATOM 445 CA PRO A 29 -10.634 -3.091 -12.767 1.00 15.00 C ATOM 446 C PRO A 29 -11.052 -1.642 -12.975 1.00 15.00 C ATOM 447 O PRO A 29 -10.530 -0.956 -13.854 1.00 15.00 O ATOM 448 CB PRO A 29 -9.367 -3.400 -13.558 1.00 15.00 C ATOM 449 CG PRO A 29 -9.857 -3.909 -14.870 1.00 15.00 C ATOM 450 CD PRO A 29 -11.155 -4.617 -14.592 1.00 15.00 C ATOM 0 HA PRO A 29 -10.524 -3.190 -11.687 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.751 -2.510 -13.683 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.753 -4.143 -13.049 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -10.004 -3.090 -15.574 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.132 -4.588 -15.318 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.885 -4.437 -15.381 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.016 -5.696 -14.527 1.00 15.00 H new ATOM 458 N TYR A 30 -11.982 -1.179 -12.151 1.00 15.00 N ATOM 459 CA TYR A 30 -12.462 0.194 -12.233 1.00 15.00 C ATOM 460 C TYR A 30 -12.499 0.826 -10.845 1.00 15.00 C ATOM 461 O TYR A 30 -13.550 1.263 -10.376 1.00 15.00 O ATOM 462 CB TYR A 30 -13.849 0.232 -12.879 1.00 15.00 C ATOM 463 CG TYR A 30 -13.908 -0.488 -14.208 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.867 -0.380 -15.121 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.998 -1.279 -14.546 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.910 -1.041 -16.334 1.00 15.00 C ATOM 467 CE2 TYR A 30 -15.048 -1.945 -15.756 1.00 15.00 C ATOM 468 CZ TYR A 30 -14.002 -1.823 -16.646 1.00 15.00 C ATOM 469 OH TYR A 30 -14.048 -2.483 -17.852 1.00 15.00 O ATOM 0 H TYR A 30 -12.420 -1.735 -11.417 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.776 0.769 -12.854 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.572 -0.216 -12.198 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -14.148 1.270 -13.022 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -12.010 0.231 -14.879 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.820 -1.375 -13.852 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -12.093 -0.946 -17.034 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.902 -2.558 -16.003 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.884 -2.991 -17.915 1.00 15.00 H new ATOM 479 N PRO A 31 -11.339 0.881 -10.167 1.00 15.00 N ATOM 480 CA PRO A 31 -11.227 1.461 -8.826 1.00 15.00 C ATOM 481 C PRO A 31 -11.800 2.870 -8.760 1.00 15.00 C ATOM 482 O PRO A 31 -11.200 3.819 -9.263 1.00 15.00 O ATOM 483 CB PRO A 31 -9.713 1.485 -8.556 1.00 15.00 C ATOM 484 CG PRO A 31 -9.065 1.213 -9.872 1.00 15.00 C ATOM 485 CD PRO A 31 -10.044 0.387 -10.653 1.00 15.00 C ATOM 0 HA PRO A 31 -11.789 0.885 -8.090 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.401 2.451 -8.158 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.435 0.732 -7.819 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.836 2.142 -10.393 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.123 0.681 -9.740 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.932 0.533 -11.727 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.919 -0.679 -10.462 1.00 15.00 H new ATOM 493 N SER A 32 -12.967 3.001 -8.135 1.00 15.00 N ATOM 494 CA SER A 32 -13.620 4.299 -8.004 1.00 15.00 C ATOM 495 C SER A 32 -12.669 5.326 -7.400 1.00 15.00 C ATOM 496 O SER A 32 -11.517 5.017 -7.096 1.00 15.00 O ATOM 497 CB SER A 32 -14.874 4.177 -7.136 1.00 15.00 C ATOM 498 OG SER A 32 -15.758 3.196 -7.651 1.00 15.00 O ATOM 0 H SER A 32 -13.478 2.226 -7.713 1.00 15.00 H new ATOM 0 HA SER A 32 -13.907 4.636 -9.000 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.590 3.916 -6.116 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.382 5.140 -7.089 1.00 15.00 H new ATOM 0 HG SER A 32 -16.550 3.136 -7.077 1.00 15.00 H new ATOM 504 N GLU A 33 -13.157 6.549 -7.227 1.00 15.00 N ATOM 505 CA GLU A 33 -12.348 7.620 -6.658 1.00 15.00 C ATOM 506 C GLU A 33 -11.791 7.218 -5.295 1.00 15.00 C ATOM 507 O GLU A 33 -10.748 7.713 -4.872 1.00 15.00 O ATOM 508 CB GLU A 33 -13.177 8.898 -6.525 1.00 15.00 C ATOM 509 CG GLU A 33 -13.096 9.806 -7.742 1.00 15.00 C ATOM 510 CD GLU A 33 -12.888 11.261 -7.370 1.00 15.00 C ATOM 511 OE1 GLU A 33 -13.271 11.647 -6.246 1.00 15.00 O ATOM 512 OE2 GLU A 33 -12.339 12.014 -8.203 1.00 15.00 O ATOM 0 H GLU A 33 -14.108 6.823 -7.472 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.511 7.805 -7.332 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -14.219 8.629 -6.352 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -12.840 9.450 -5.647 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -12.277 9.478 -8.382 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -14.013 9.711 -8.324 1.00 15.00 H new ATOM 519 N GLU A 34 -12.497 6.323 -4.610 1.00 15.00 N ATOM 520 CA GLU A 34 -12.076 5.860 -3.292 1.00 15.00 C ATOM 521 C GLU A 34 -10.840 4.968 -3.382 1.00 15.00 C ATOM 522 O GLU A 34 -9.833 5.219 -2.721 1.00 15.00 O ATOM 523 CB GLU A 34 -13.217 5.104 -2.609 1.00 15.00 C ATOM 524 CG GLU A 34 -13.070 5.013 -1.100 1.00 15.00 C ATOM 525 CD GLU A 34 -14.395 5.149 -0.377 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.284 5.859 -0.894 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.545 4.545 0.707 1.00 15.00 O ATOM 0 H GLU A 34 -13.364 5.904 -4.946 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.817 6.736 -2.698 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.160 5.597 -2.844 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.272 4.097 -3.022 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.615 4.057 -0.840 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -12.391 5.794 -0.757 1.00 15.00 H new ATOM 534 N ALA A 35 -10.926 3.922 -4.198 1.00 15.00 N ATOM 535 CA ALA A 35 -9.816 2.988 -4.368 1.00 15.00 C ATOM 536 C ALA A 35 -8.524 3.718 -4.719 1.00 15.00 C ATOM 537 O ALA A 35 -7.513 3.578 -4.031 1.00 15.00 O ATOM 538 CB ALA A 35 -10.154 1.963 -5.440 1.00 15.00 C ATOM 0 H ALA A 35 -11.753 3.699 -4.752 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.660 2.473 -3.420 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.320 1.272 -5.558 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.045 1.409 -5.145 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.340 2.473 -6.385 1.00 15.00 H new ATOM 544 N LYS A 36 -8.565 4.498 -5.794 1.00 15.00 N ATOM 545 CA LYS A 36 -7.401 5.255 -6.241 1.00 15.00 C ATOM 546 C LYS A 36 -6.844 6.112 -5.107 1.00 15.00 C ATOM 547 O LYS A 36 -5.703 5.927 -4.686 1.00 15.00 O ATOM 548 CB LYS A 36 -7.782 6.116 -7.456 1.00 15.00 C ATOM 549 CG LYS A 36 -6.998 7.413 -7.587 1.00 15.00 C ATOM 550 CD LYS A 36 -7.751 8.581 -6.967 1.00 15.00 C ATOM 551 CE LYS A 36 -8.065 9.654 -7.995 1.00 15.00 C ATOM 552 NZ LYS A 36 -8.086 11.015 -7.391 1.00 15.00 N ATOM 0 H LYS A 36 -9.395 4.623 -6.374 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.616 4.560 -6.539 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.637 5.527 -8.361 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.844 6.354 -7.397 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -6.028 7.304 -7.102 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.806 7.619 -8.640 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.678 8.221 -6.521 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.156 9.011 -6.161 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.321 9.622 -8.791 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.032 9.446 -8.453 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -8.304 11.718 -8.126 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -8.813 11.054 -6.648 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -7.156 11.225 -6.976 1.00 15.00 H new ATOM 566 N GLU A 37 -7.654 7.040 -4.608 1.00 15.00 N ATOM 567 CA GLU A 37 -7.226 7.905 -3.516 1.00 15.00 C ATOM 568 C GLU A 37 -6.719 7.068 -2.348 1.00 15.00 C ATOM 569 O GLU A 37 -5.701 7.387 -1.739 1.00 15.00 O ATOM 570 CB GLU A 37 -8.375 8.807 -3.058 1.00 15.00 C ATOM 571 CG GLU A 37 -8.125 10.286 -3.306 1.00 15.00 C ATOM 572 CD GLU A 37 -9.304 11.151 -2.908 1.00 15.00 C ATOM 573 OE1 GLU A 37 -10.156 10.673 -2.132 1.00 15.00 O ATOM 574 OE2 GLU A 37 -9.375 12.308 -3.374 1.00 15.00 O ATOM 0 H GLU A 37 -8.603 7.211 -4.940 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.414 8.537 -3.877 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.287 8.510 -3.575 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.547 8.650 -1.993 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.243 10.600 -2.747 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -7.905 10.441 -4.362 1.00 15.00 H new ATOM 581 N GLU A 38 -7.435 5.983 -2.054 1.00 15.00 N ATOM 582 CA GLU A 38 -7.058 5.085 -0.968 1.00 15.00 C ATOM 583 C GLU A 38 -5.609 4.636 -1.121 1.00 15.00 C ATOM 584 O GLU A 38 -4.779 4.876 -0.244 1.00 15.00 O ATOM 585 CB GLU A 38 -7.984 3.866 -0.944 1.00 15.00 C ATOM 586 CG GLU A 38 -9.165 4.016 0.001 1.00 15.00 C ATOM 587 CD GLU A 38 -8.807 3.693 1.439 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.444 2.531 1.714 1.00 15.00 O ATOM 589 OE2 GLU A 38 -8.890 4.604 2.289 1.00 15.00 O ATOM 0 H GLU A 38 -8.280 5.706 -2.554 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.157 5.625 -0.026 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.357 3.684 -1.952 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.407 2.988 -0.654 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -9.543 5.037 -0.055 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.972 3.359 -0.325 1.00 15.00 H new ATOM 596 N LEU A 39 -5.307 3.995 -2.247 1.00 15.00 N ATOM 597 CA LEU A 39 -3.950 3.531 -2.516 1.00 15.00 C ATOM 598 C LEU A 39 -2.981 4.702 -2.466 1.00 15.00 C ATOM 599 O LEU A 39 -1.893 4.608 -1.892 1.00 15.00 O ATOM 600 CB LEU A 39 -3.872 2.856 -3.886 1.00 15.00 C ATOM 601 CG LEU A 39 -4.915 1.766 -4.136 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.045 1.483 -5.624 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.546 0.497 -3.381 1.00 15.00 C ATOM 0 H LEU A 39 -5.980 3.786 -2.984 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.678 2.803 -1.752 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -3.977 3.620 -4.656 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.880 2.420 -4.002 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.879 2.119 -3.769 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.792 0.705 -5.782 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.352 2.392 -6.142 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.084 1.149 -6.016 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.298 -0.270 -3.569 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.573 0.142 -3.720 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.503 0.709 -2.313 1.00 15.00 H new ATOM 615 N ALA A 40 -3.393 5.810 -3.073 1.00 15.00 N ATOM 616 CA ALA A 40 -2.578 7.015 -3.105 1.00 15.00 C ATOM 617 C ALA A 40 -2.076 7.379 -1.708 1.00 15.00 C ATOM 618 O ALA A 40 -1.005 7.965 -1.555 1.00 15.00 O ATOM 619 CB ALA A 40 -3.373 8.170 -3.696 1.00 15.00 C ATOM 0 H ALA A 40 -4.290 5.897 -3.551 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.710 6.820 -3.735 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.753 9.066 -3.715 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.679 7.919 -4.712 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.257 8.353 -3.085 1.00 15.00 H new ATOM 625 N LYS A 41 -2.865 7.032 -0.693 1.00 15.00 N ATOM 626 CA LYS A 41 -2.509 7.327 0.692 1.00 15.00 C ATOM 627 C LYS A 41 -1.421 6.387 1.208 1.00 15.00 C ATOM 628 O LYS A 41 -0.511 6.815 1.918 1.00 15.00 O ATOM 629 CB LYS A 41 -3.737 7.227 1.601 1.00 15.00 C ATOM 630 CG LYS A 41 -4.963 7.966 1.084 1.00 15.00 C ATOM 631 CD LYS A 41 -4.596 9.292 0.434 1.00 15.00 C ATOM 632 CE LYS A 41 -3.927 10.234 1.423 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.610 11.555 1.482 1.00 15.00 N ATOM 0 H LYS A 41 -3.755 6.546 -0.804 1.00 15.00 H new ATOM 0 HA LYS A 41 -2.124 8.346 0.712 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.991 6.175 1.734 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.479 7.620 2.585 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.486 7.340 0.361 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.653 8.145 1.908 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.927 9.112 -0.408 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -5.494 9.762 0.033 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.928 9.780 2.414 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.884 10.377 1.139 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -4.123 12.167 2.167 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -4.587 12.000 0.542 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -5.598 11.422 1.778 1.00 15.00 H new ATOM 647 N LYS A 42 -1.520 5.105 0.860 1.00 15.00 N ATOM 648 CA LYS A 42 -0.543 4.118 1.307 1.00 15.00 C ATOM 649 C LYS A 42 0.882 4.613 1.092 1.00 15.00 C ATOM 650 O LYS A 42 1.668 4.712 2.034 1.00 15.00 O ATOM 651 CB LYS A 42 -0.738 2.801 0.562 1.00 15.00 C ATOM 652 CG LYS A 42 -1.563 1.788 1.329 1.00 15.00 C ATOM 653 CD LYS A 42 -2.592 1.124 0.436 1.00 15.00 C ATOM 654 CE LYS A 42 -3.799 0.663 1.233 1.00 15.00 C ATOM 655 NZ LYS A 42 -4.970 0.382 0.359 1.00 15.00 N ATOM 0 H LYS A 42 -2.264 4.728 0.273 1.00 15.00 H new ATOM 0 HA LYS A 42 -0.700 3.961 2.374 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.221 3.002 -0.394 1.00 15.00 H new ATOM 0 HB3 LYS A 42 0.238 2.370 0.341 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -0.906 1.030 1.756 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.065 2.281 2.162 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -2.910 1.823 -0.338 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -2.141 0.271 -0.071 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -3.541 -0.235 1.794 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -4.066 1.428 1.962 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -5.772 0.070 0.943 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -5.233 1.246 -0.158 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -4.725 -0.366 -0.320 1.00 15.00 H new ATOM 669 N CYS A 43 1.208 4.912 -0.158 1.00 15.00 N ATOM 670 CA CYS A 43 2.544 5.388 -0.505 1.00 15.00 C ATOM 671 C CYS A 43 2.692 6.881 -0.240 1.00 15.00 C ATOM 672 O CYS A 43 3.808 7.400 -0.184 1.00 15.00 O ATOM 673 CB CYS A 43 2.847 5.104 -1.977 1.00 15.00 C ATOM 674 SG CYS A 43 4.400 4.222 -2.257 1.00 15.00 S ATOM 0 H CYS A 43 0.568 4.834 -0.949 1.00 15.00 H new ATOM 0 HA CYS A 43 3.253 4.852 0.126 1.00 15.00 H new ATOM 0 HB2 CYS A 43 2.029 4.520 -2.399 1.00 15.00 H new ATOM 0 HB3 CYS A 43 2.876 6.049 -2.519 1.00 15.00 H new ATOM 0 HG CYS A 43 4.565 4.027 -3.532 1.00 15.00 H new ATOM 680 N GLY A 44 1.569 7.576 -0.099 1.00 15.00 N ATOM 681 CA GLY A 44 1.624 9.004 0.131 1.00 15.00 C ATOM 682 C GLY A 44 2.242 9.722 -1.049 1.00 15.00 C ATOM 683 O GLY A 44 3.005 10.674 -0.883 1.00 15.00 O ATOM 0 H GLY A 44 0.630 7.179 -0.140 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.619 9.386 0.307 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.205 9.209 1.030 1.00 15.00 H new ATOM 687 N ILE A 45 1.914 9.249 -2.248 1.00 15.00 N ATOM 688 CA ILE A 45 2.438 9.826 -3.476 1.00 15.00 C ATOM 689 C ILE A 45 1.479 10.875 -4.039 1.00 15.00 C ATOM 690 O ILE A 45 1.035 11.774 -3.324 1.00 15.00 O ATOM 691 CB ILE A 45 2.704 8.716 -4.526 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.400 7.964 -4.861 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.788 7.766 -4.033 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.235 6.624 -4.170 1.00 15.00 C ATOM 0 H ILE A 45 1.282 8.461 -2.392 1.00 15.00 H new ATOM 0 HA ILE A 45 3.382 10.319 -3.244 1.00 15.00 H new ATOM 0 HB ILE A 45 3.062 9.180 -5.445 1.00 15.00 H new ATOM 0 HG12 ILE A 45 0.554 8.599 -4.596 1.00 15.00 H new ATOM 0 HG13 ILE A 45 1.356 7.808 -5.939 1.00 15.00 H new ATOM 0 HG21 ILE A 45 3.962 6.993 -4.782 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.710 8.322 -3.864 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.468 7.302 -3.100 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.288 6.174 -4.470 1.00 15.00 H new ATOM 0 HD12 ILE A 45 2.056 5.965 -4.453 1.00 15.00 H new ATOM 0 HD13 ILE A 45 1.242 6.768 -3.090 1.00 15.00 H new ATOM 706 N THR A 46 1.140 10.730 -5.304 1.00 15.00 N ATOM 707 CA THR A 46 0.223 11.599 -5.980 1.00 15.00 C ATOM 708 C THR A 46 -0.630 10.709 -6.826 1.00 15.00 C ATOM 709 O THR A 46 -0.133 9.793 -7.475 1.00 15.00 O ATOM 710 CB THR A 46 0.928 12.633 -6.845 1.00 15.00 C ATOM 711 OG1 THR A 46 1.800 12.008 -7.771 1.00 15.00 O ATOM 712 CG2 THR A 46 1.736 13.636 -6.051 1.00 15.00 C ATOM 0 H THR A 46 1.508 9.985 -5.896 1.00 15.00 H new ATOM 0 HA THR A 46 -0.359 12.169 -5.256 1.00 15.00 H new ATOM 0 HB THR A 46 0.128 13.167 -7.358 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.241 12.691 -8.318 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.211 14.342 -6.732 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.078 14.176 -5.370 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.502 13.114 -5.478 1.00 15.00 H new ATOM 720 N VAL A 47 -1.904 10.924 -6.768 1.00 15.00 N ATOM 721 CA VAL A 47 -2.820 10.099 -7.471 1.00 15.00 C ATOM 722 C VAL A 47 -2.444 9.864 -8.906 1.00 15.00 C ATOM 723 O VAL A 47 -2.711 8.797 -9.430 1.00 15.00 O ATOM 724 CB VAL A 47 -4.221 10.643 -7.313 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.021 10.571 -8.593 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.825 9.842 -6.218 1.00 15.00 C ATOM 0 H VAL A 47 -2.335 11.677 -6.231 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.780 9.107 -7.022 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.211 11.706 -7.072 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.019 10.975 -8.422 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.522 11.154 -9.367 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.100 9.533 -8.915 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.847 10.178 -6.042 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.833 8.789 -6.499 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.239 9.970 -5.308 1.00 15.00 H new ATOM 736 N SER A 48 -1.797 10.810 -9.540 1.00 15.00 N ATOM 737 CA SER A 48 -1.393 10.578 -10.914 1.00 15.00 C ATOM 738 C SER A 48 -0.540 9.316 -10.961 1.00 15.00 C ATOM 739 O SER A 48 -0.560 8.581 -11.942 1.00 15.00 O ATOM 740 CB SER A 48 -0.646 11.779 -11.494 1.00 15.00 C ATOM 741 OG SER A 48 -0.898 12.951 -10.738 1.00 15.00 O ATOM 0 H SER A 48 -1.544 11.718 -9.150 1.00 15.00 H new ATOM 0 HA SER A 48 -2.280 10.443 -11.533 1.00 15.00 H new ATOM 0 HB2 SER A 48 0.424 11.574 -11.506 1.00 15.00 H new ATOM 0 HB3 SER A 48 -0.952 11.937 -12.528 1.00 15.00 H new ATOM 0 HG SER A 48 -0.407 13.704 -11.129 1.00 15.00 H new ATOM 747 N GLN A 49 0.155 9.030 -9.856 1.00 15.00 N ATOM 748 CA GLN A 49 0.936 7.805 -9.758 1.00 15.00 C ATOM 749 C GLN A 49 -0.041 6.646 -9.901 1.00 15.00 C ATOM 750 O GLN A 49 0.206 5.675 -10.618 1.00 15.00 O ATOM 751 CB GLN A 49 1.675 7.731 -8.415 1.00 15.00 C ATOM 752 CG GLN A 49 3.136 7.338 -8.547 1.00 15.00 C ATOM 753 CD GLN A 49 3.956 8.379 -9.283 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.034 8.370 -10.512 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.573 9.286 -8.534 1.00 15.00 N ATOM 0 H GLN A 49 0.190 9.626 -9.029 1.00 15.00 H new ATOM 0 HA GLN A 49 1.697 7.770 -10.538 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.611 8.700 -7.921 1.00 15.00 H new ATOM 0 HB3 GLN A 49 1.170 7.011 -7.771 1.00 15.00 H new ATOM 0 HG2 GLN A 49 3.558 7.184 -7.554 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.206 6.386 -9.074 1.00 15.00 H new ATOM 0 HE21 GLN A 49 4.481 9.257 -7.519 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.138 10.012 -8.974 1.00 15.00 H new ATOM 764 N VAL A 50 -1.190 6.818 -9.251 1.00 15.00 N ATOM 765 CA VAL A 50 -2.286 5.879 -9.313 1.00 15.00 C ATOM 766 C VAL A 50 -3.074 6.177 -10.584 1.00 15.00 C ATOM 767 O VAL A 50 -3.147 5.350 -11.491 1.00 15.00 O ATOM 768 CB VAL A 50 -3.200 6.030 -8.077 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.410 5.112 -8.165 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.415 5.772 -6.797 1.00 15.00 C ATOM 0 H VAL A 50 -1.379 7.628 -8.661 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.907 4.857 -9.323 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.567 7.056 -8.056 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -5.032 5.244 -7.279 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.989 5.358 -9.055 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -4.077 4.076 -8.224 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -3.075 5.883 -5.937 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -2.010 4.760 -6.816 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.597 6.488 -6.721 1.00 15.00 H new ATOM 780 N SER A 51 -3.628 7.394 -10.651 1.00 15.00 N ATOM 781 CA SER A 51 -4.382 7.850 -11.816 1.00 15.00 C ATOM 782 C SER A 51 -3.762 7.347 -13.120 1.00 15.00 C ATOM 783 O SER A 51 -4.458 6.827 -13.994 1.00 15.00 O ATOM 784 CB SER A 51 -4.451 9.378 -11.834 1.00 15.00 C ATOM 785 OG SER A 51 -5.780 9.825 -12.045 1.00 15.00 O ATOM 0 H SER A 51 -3.565 8.083 -9.902 1.00 15.00 H new ATOM 0 HA SER A 51 -5.389 7.439 -11.739 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.076 9.773 -10.890 1.00 15.00 H new ATOM 0 HB3 SER A 51 -3.804 9.765 -12.621 1.00 15.00 H new ATOM 0 HG SER A 51 -5.799 10.805 -12.051 1.00 15.00 H new ATOM 791 N ASN A 52 -2.447 7.499 -13.242 1.00 15.00 N ATOM 792 CA ASN A 52 -1.738 7.057 -14.440 1.00 15.00 C ATOM 793 C ASN A 52 -1.643 5.538 -14.483 1.00 15.00 C ATOM 794 O ASN A 52 -1.802 4.929 -15.541 1.00 15.00 O ATOM 795 CB ASN A 52 -0.334 7.664 -14.506 1.00 15.00 C ATOM 796 CG ASN A 52 -0.349 9.130 -14.899 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.979 9.961 -14.077 1.00 15.00 O flip ATOM 798 ND2 ASN A 52 0.201 9.510 -15.932 1.00 15.00 N flip ATOM 0 H ASN A 52 -1.852 7.923 -12.530 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.307 7.401 -15.303 1.00 15.00 H new ATOM 0 HB2 ASN A 52 0.150 7.557 -13.535 1.00 15.00 H new ATOM 0 HB3 ASN A 52 0.266 7.105 -15.224 1.00 15.00 H new ATOM 0 HD21 ASN A 52 0.674 8.837 -16.535 1.00 15.00 H new ATOM 0 HD22 ASN A 52 0.184 10.498 -16.185 1.00 15.00 H new ATOM 805 N TRP A 53 -1.385 4.925 -13.330 1.00 15.00 N ATOM 806 CA TRP A 53 -1.275 3.471 -13.251 1.00 15.00 C ATOM 807 C TRP A 53 -2.483 2.807 -13.889 1.00 15.00 C ATOM 808 O TRP A 53 -2.350 1.957 -14.768 1.00 15.00 O ATOM 809 CB TRP A 53 -1.164 3.005 -11.795 1.00 15.00 C ATOM 810 CG TRP A 53 -0.677 1.591 -11.664 1.00 15.00 C ATOM 811 CD1 TRP A 53 0.516 1.181 -11.137 1.00 15.00 C ATOM 812 CD2 TRP A 53 -1.371 0.399 -12.060 1.00 15.00 C ATOM 813 NE1 TRP A 53 0.613 -0.189 -11.200 1.00 15.00 N ATOM 814 CE2 TRP A 53 -0.532 -0.691 -11.763 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.618 0.145 -12.644 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.900 -2.009 -12.031 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.980 -1.162 -12.905 1.00 15.00 C ATOM 818 CH2 TRP A 53 -2.122 -2.223 -12.600 1.00 15.00 C ATOM 0 H TRP A 53 -1.249 5.409 -12.443 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.372 3.183 -13.789 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.485 3.668 -11.259 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -2.139 3.093 -11.316 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.272 1.837 -10.731 1.00 15.00 H new ATOM 0 HE1 TRP A 53 1.408 -0.742 -10.880 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -3.286 0.958 -12.886 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 -0.241 -2.832 -11.796 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.941 -1.368 -13.352 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -2.433 -3.234 -12.819 1.00 15.00 H new ATOM 829 N PHE A 54 -3.663 3.188 -13.423 1.00 15.00 N ATOM 830 CA PHE A 54 -4.901 2.615 -13.926 1.00 15.00 C ATOM 831 C PHE A 54 -5.308 3.234 -15.253 1.00 15.00 C ATOM 832 O PHE A 54 -6.265 2.797 -15.890 1.00 15.00 O ATOM 833 CB PHE A 54 -6.002 2.761 -12.887 1.00 15.00 C ATOM 834 CG PHE A 54 -5.580 2.207 -11.561 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.713 2.921 -10.759 1.00 15.00 C ATOM 836 CD2 PHE A 54 -6.011 0.962 -11.137 1.00 15.00 C ATOM 837 CE1 PHE A 54 -4.280 2.420 -9.555 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.579 0.443 -9.931 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.710 1.172 -9.137 1.00 15.00 C ATOM 0 H PHE A 54 -3.789 3.893 -12.696 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.735 1.554 -14.110 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -6.263 3.814 -12.777 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.899 2.245 -13.230 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -4.368 3.892 -11.084 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.690 0.392 -11.753 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.607 2.997 -8.938 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.919 -0.530 -9.608 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.369 0.769 -8.195 1.00 15.00 H new ATOM 849 N GLY A 55 -4.564 4.238 -15.679 1.00 15.00 N ATOM 850 CA GLY A 55 -4.848 4.868 -16.951 1.00 15.00 C ATOM 851 C GLY A 55 -4.058 4.208 -18.063 1.00 15.00 C ATOM 852 O GLY A 55 -4.590 3.908 -19.132 1.00 15.00 O ATOM 0 H GLY A 55 -3.771 4.629 -15.171 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -5.914 4.800 -17.166 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -4.599 5.928 -16.901 1.00 15.00 H new ATOM 856 N ASN A 56 -2.784 3.957 -17.781 1.00 15.00 N ATOM 857 CA ASN A 56 -1.884 3.299 -18.716 1.00 15.00 C ATOM 858 C ASN A 56 -1.756 1.830 -18.364 1.00 15.00 C ATOM 859 O ASN A 56 -2.201 0.961 -19.100 1.00 15.00 O ATOM 860 CB ASN A 56 -0.507 3.962 -18.698 1.00 15.00 C ATOM 861 CG ASN A 56 0.066 4.146 -20.089 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.929 3.384 -20.523 1.00 15.00 O ATOM 863 ND2 ASN A 56 -0.415 5.161 -20.799 1.00 15.00 N ATOM 0 H ASN A 56 -2.347 4.206 -16.894 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.299 3.393 -19.719 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.581 4.933 -18.208 1.00 15.00 H new ATOM 0 HB3 ASN A 56 0.177 3.356 -18.104 1.00 15.00 H new ATOM 0 HD21 ASN A 56 -0.069 5.332 -21.743 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -1.131 5.769 -20.400 1.00 15.00 H new ATOM 870 N LYS A 57 -1.145 1.568 -17.211 1.00 15.00 N ATOM 871 CA LYS A 57 -0.946 0.204 -16.737 1.00 15.00 C ATOM 872 C LYS A 57 -2.245 -0.595 -16.763 1.00 15.00 C ATOM 873 O LYS A 57 -2.222 -1.823 -16.676 1.00 15.00 O ATOM 874 CB LYS A 57 -0.364 0.212 -15.325 1.00 15.00 C ATOM 875 CG LYS A 57 0.623 -0.915 -15.068 1.00 15.00 C ATOM 876 CD LYS A 57 1.819 -0.435 -14.264 1.00 15.00 C ATOM 877 CE LYS A 57 3.094 -1.156 -14.675 1.00 15.00 C ATOM 878 NZ LYS A 57 4.046 -0.247 -15.373 1.00 15.00 N ATOM 0 H LYS A 57 -0.778 2.287 -16.587 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.241 -0.280 -17.413 1.00 15.00 H new ATOM 0 HB2 LYS A 57 0.133 1.166 -15.151 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.179 0.142 -14.605 1.00 15.00 H new ATOM 0 HG2 LYS A 57 0.124 -1.722 -14.532 1.00 15.00 H new ATOM 0 HG3 LYS A 57 0.963 -1.326 -16.019 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.946 0.638 -14.404 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.634 -0.598 -13.202 1.00 15.00 H new ATOM 0 HE2 LYS A 57 3.575 -1.576 -13.791 1.00 15.00 H new ATOM 0 HE3 LYS A 57 2.844 -1.991 -15.329 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 4.902 -0.776 -15.636 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 3.597 0.134 -16.230 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 4.305 0.537 -14.740 1.00 15.00 H new