USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 LYS NZ :NH3+ -131:sc= 1.32 (180deg=-0.338) USER MOD Set 1.2: A 53 CYS SG : rot 180:sc= 1.16 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -6.36! C(o=-6.4!,f=-9.3!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0088) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -0.012 F(o=-1.5!,f=-0.012) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0038 K(o=-0.0038,f=-1.6!) USER MOD Single : A 42 SER OG : rot -21:sc= 0.4 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 44 GLN : amide:sc= 0.417 K(o=0.42,f=-1.4) USER MOD Single : A 45 THR OG1 : rot -63:sc= 0.956 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0.133 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0219 USER MOD Single : A 51 GLN : amide:sc= -1.16 K(o=-1.2,f=-1.9!) USER MOD Single : A 54 ASN :FLIP amide:sc= -1.75 F(o=-2.5,f=-1.7) USER MOD Single : A 58 ASN :FLIP amide:sc= -0.827 F(o=-2.6!,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 7.483 5.985 -2.392 1.00 0.00 N ATOM 175 CA LEU A 12 6.945 6.925 -1.372 1.00 0.00 C ATOM 176 C LEU A 12 7.851 6.914 -0.129 1.00 0.00 C ATOM 177 O LEU A 12 8.483 5.919 0.168 1.00 0.00 O ATOM 178 CB LEU A 12 5.528 6.486 -0.979 1.00 0.00 C ATOM 179 CG LEU A 12 4.749 6.086 -2.231 1.00 0.00 C ATOM 180 CD1 LEU A 12 3.333 5.661 -1.837 1.00 0.00 C ATOM 181 CD2 LEU A 12 4.679 7.277 -3.189 1.00 0.00 C ATOM 0 HA LEU A 12 6.915 7.933 -1.785 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.576 5.647 -0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.015 7.298 -0.463 1.00 0.00 H new ATOM 0 HG LEU A 12 5.253 5.254 -2.723 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.777 5.376 -2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.384 4.812 -1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.827 6.492 -1.345 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.123 6.993 -4.083 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.175 8.110 -2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.688 7.578 -3.470 1.00 0.00 H new ATOM 193 N PRO A 13 7.908 8.003 0.600 1.00 0.00 N ATOM 194 CA PRO A 13 8.743 8.102 1.832 1.00 0.00 C ATOM 195 C PRO A 13 8.629 6.867 2.734 1.00 0.00 C ATOM 196 O PRO A 13 7.673 6.116 2.681 1.00 0.00 O ATOM 197 CB PRO A 13 8.184 9.343 2.545 1.00 0.00 C ATOM 198 CG PRO A 13 7.630 10.205 1.456 1.00 0.00 C ATOM 199 CD PRO A 13 7.201 9.267 0.325 1.00 0.00 C ATOM 0 HA PRO A 13 9.804 8.170 1.591 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.411 9.070 3.263 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.965 9.863 3.100 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.783 10.788 1.817 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.379 10.915 1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.121 9.123 0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.475 9.670 -0.650 1.00 0.00 H new ATOM 207 N LYS A 14 9.617 6.658 3.553 1.00 0.00 N ATOM 208 CA LYS A 14 9.607 5.478 4.461 1.00 0.00 C ATOM 209 C LYS A 14 8.397 5.550 5.393 1.00 0.00 C ATOM 210 O LYS A 14 7.739 4.561 5.657 1.00 0.00 O ATOM 211 CB LYS A 14 10.882 5.489 5.309 1.00 0.00 C ATOM 212 CG LYS A 14 11.003 4.166 6.113 1.00 0.00 C ATOM 213 CD LYS A 14 12.066 3.257 5.483 1.00 0.00 C ATOM 214 CE LYS A 14 11.591 2.803 4.100 1.00 0.00 C ATOM 215 NZ LYS A 14 12.453 1.688 3.623 1.00 0.00 N ATOM 0 H LYS A 14 10.438 7.257 3.634 1.00 0.00 H new ATOM 0 HA LYS A 14 9.555 4.567 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.754 5.614 4.667 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.866 6.338 5.992 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.268 4.384 7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.041 3.654 6.131 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.013 3.791 5.398 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.245 2.391 6.121 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.552 2.479 4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.632 3.636 3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.132 1.378 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.439 2.013 3.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.392 0.892 4.290 1.00 0.00 H new ATOM 229 N GLU A 15 8.102 6.715 5.892 1.00 0.00 N ATOM 230 CA GLU A 15 6.937 6.864 6.813 1.00 0.00 C ATOM 231 C GLU A 15 5.654 6.430 6.095 1.00 0.00 C ATOM 232 O GLU A 15 4.861 5.667 6.617 1.00 0.00 O ATOM 233 CB GLU A 15 6.812 8.335 7.217 1.00 0.00 C ATOM 234 CG GLU A 15 5.672 8.493 8.227 1.00 0.00 C ATOM 235 CD GLU A 15 5.589 9.949 8.691 1.00 0.00 C ATOM 236 OE1 GLU A 15 6.546 10.677 8.478 1.00 0.00 O ATOM 237 OE2 GLU A 15 4.570 10.309 9.259 1.00 0.00 O ATOM 0 H GLU A 15 8.617 7.575 5.703 1.00 0.00 H new ATOM 0 HA GLU A 15 7.085 6.243 7.696 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.748 8.684 7.652 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.620 8.950 6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.728 8.192 7.774 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.838 7.838 9.082 1.00 0.00 H new ATOM 244 N SER A 16 5.450 6.911 4.902 1.00 0.00 N ATOM 245 CA SER A 16 4.227 6.535 4.132 1.00 0.00 C ATOM 246 C SER A 16 4.252 5.035 3.823 1.00 0.00 C ATOM 247 O SER A 16 3.252 4.348 3.919 1.00 0.00 O ATOM 248 CB SER A 16 4.194 7.321 2.822 1.00 0.00 C ATOM 249 OG SER A 16 3.241 6.733 1.948 1.00 0.00 O ATOM 0 H SER A 16 6.081 7.553 4.422 1.00 0.00 H new ATOM 0 HA SER A 16 3.341 6.767 4.723 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.934 8.362 3.015 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.180 7.319 2.358 1.00 0.00 H new ATOM 0 HG SER A 16 3.215 7.235 1.107 1.00 0.00 H new ATOM 255 N VAL A 17 5.391 4.528 3.448 1.00 0.00 N ATOM 256 CA VAL A 17 5.502 3.075 3.124 1.00 0.00 C ATOM 257 C VAL A 17 5.196 2.249 4.375 1.00 0.00 C ATOM 258 O VAL A 17 4.503 1.252 4.322 1.00 0.00 O ATOM 259 CB VAL A 17 6.924 2.766 2.644 1.00 0.00 C ATOM 260 CG1 VAL A 17 7.112 1.250 2.522 1.00 0.00 C ATOM 261 CG2 VAL A 17 7.155 3.416 1.278 1.00 0.00 C ATOM 0 H VAL A 17 6.257 5.059 3.351 1.00 0.00 H new ATOM 0 HA VAL A 17 4.790 2.823 2.338 1.00 0.00 H new ATOM 0 HB VAL A 17 7.639 3.163 3.364 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.125 1.035 2.180 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.950 0.784 3.494 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.395 0.851 1.805 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.167 3.196 0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.436 3.020 0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.027 4.495 1.362 1.00 0.00 H new ATOM 271 N GLN A 18 5.718 2.652 5.498 1.00 0.00 N ATOM 272 CA GLN A 18 5.468 1.889 6.754 1.00 0.00 C ATOM 273 C GLN A 18 3.962 1.832 7.030 1.00 0.00 C ATOM 274 O GLN A 18 3.414 0.799 7.362 1.00 0.00 O ATOM 275 CB GLN A 18 6.168 2.597 7.924 1.00 0.00 C ATOM 276 CG GLN A 18 6.389 1.611 9.075 1.00 0.00 C ATOM 277 CD GLN A 18 5.037 1.149 9.626 1.00 0.00 C ATOM 278 OE1 GLN A 18 4.828 -0.027 9.843 1.00 0.00 O ATOM 279 NE2 GLN A 18 4.104 2.032 9.864 1.00 0.00 N ATOM 0 H GLN A 18 6.308 3.478 5.602 1.00 0.00 H new ATOM 0 HA GLN A 18 5.857 0.877 6.647 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.124 3.004 7.594 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.564 3.438 8.265 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.963 0.753 8.726 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.972 2.084 9.865 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.279 3.020 9.682 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.201 1.733 10.232 1.00 0.00 H new ATOM 288 N ILE A 19 3.297 2.944 6.895 1.00 0.00 N ATOM 289 CA ILE A 19 1.828 2.973 7.146 1.00 0.00 C ATOM 290 C ILE A 19 1.114 2.102 6.108 1.00 0.00 C ATOM 291 O ILE A 19 0.234 1.325 6.423 1.00 0.00 O ATOM 292 CB ILE A 19 1.332 4.418 7.023 1.00 0.00 C ATOM 293 CG1 ILE A 19 1.902 5.253 8.173 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.198 4.450 7.078 1.00 0.00 C ATOM 295 CD1 ILE A 19 1.645 6.739 7.911 1.00 0.00 C ATOM 0 H ILE A 19 3.707 3.837 6.621 1.00 0.00 H new ATOM 0 HA ILE A 19 1.617 2.591 8.145 1.00 0.00 H new ATOM 0 HB ILE A 19 1.665 4.831 6.071 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.441 4.955 9.115 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.972 5.071 8.271 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.544 5.480 6.990 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.604 3.860 6.257 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.537 4.033 8.027 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.052 7.329 8.732 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.127 7.033 6.979 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.572 6.915 7.835 1.00 0.00 H new ATOM 307 N LEU A 20 1.491 2.237 4.869 1.00 0.00 N ATOM 308 CA LEU A 20 0.847 1.430 3.791 1.00 0.00 C ATOM 309 C LEU A 20 1.175 -0.051 3.987 1.00 0.00 C ATOM 310 O LEU A 20 0.337 -0.918 3.819 1.00 0.00 O ATOM 311 CB LEU A 20 1.381 1.889 2.432 1.00 0.00 C ATOM 312 CG LEU A 20 0.891 3.313 2.131 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.584 3.838 0.868 1.00 0.00 C ATOM 314 CD2 LEU A 20 -0.639 3.322 1.930 1.00 0.00 C ATOM 0 H LEU A 20 2.221 2.875 4.552 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.233 1.569 3.832 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.471 1.863 2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.046 1.207 1.651 1.00 0.00 H new ATOM 0 HG LEU A 20 1.136 3.958 2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.236 4.849 0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.663 3.851 1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.347 3.188 0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.972 4.338 1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.900 2.672 1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.127 2.962 2.836 1.00 0.00 H new ATOM 326 N ARG A 21 2.394 -0.344 4.334 1.00 0.00 N ATOM 327 CA ARG A 21 2.803 -1.762 4.537 1.00 0.00 C ATOM 328 C ARG A 21 2.010 -2.365 5.701 1.00 0.00 C ATOM 329 O ARG A 21 1.548 -3.488 5.639 1.00 0.00 O ATOM 330 CB ARG A 21 4.298 -1.812 4.867 1.00 0.00 C ATOM 331 CG ARG A 21 4.753 -3.271 4.979 1.00 0.00 C ATOM 332 CD ARG A 21 6.241 -3.318 5.329 1.00 0.00 C ATOM 333 NE ARG A 21 6.726 -4.728 5.257 1.00 0.00 N ATOM 334 CZ ARG A 21 6.633 -5.522 6.293 1.00 0.00 C ATOM 335 NH1 ARG A 21 6.098 -5.101 7.407 1.00 0.00 N ATOM 336 NH2 ARG A 21 7.077 -6.747 6.209 1.00 0.00 N ATOM 0 H ARG A 21 3.132 0.343 4.487 1.00 0.00 H new ATOM 0 HA ARG A 21 2.604 -2.331 3.629 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.869 -1.301 4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.492 -1.288 5.803 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.172 -3.786 5.744 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.573 -3.792 4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.807 -2.692 4.640 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.403 -2.917 6.330 1.00 0.00 H new ATOM 0 HE ARG A 21 7.135 -5.077 4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.748 -4.145 7.475 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.030 -5.728 8.209 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.493 -7.080 5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.007 -7.371 7.013 1.00 0.00 H new ATOM 350 N ASP A 22 1.867 -1.626 6.765 1.00 0.00 N ATOM 351 CA ASP A 22 1.120 -2.149 7.951 1.00 0.00 C ATOM 352 C ASP A 22 -0.338 -2.433 7.561 1.00 0.00 C ATOM 353 O ASP A 22 -0.892 -3.462 7.891 1.00 0.00 O ATOM 354 CB ASP A 22 1.147 -1.089 9.065 1.00 0.00 C ATOM 355 CG ASP A 22 2.436 -1.218 9.881 1.00 0.00 C ATOM 356 OD1 ASP A 22 3.323 -1.929 9.442 1.00 0.00 O ATOM 357 OD2 ASP A 22 2.513 -0.601 10.932 1.00 0.00 O ATOM 0 H ASP A 22 2.235 -0.680 6.868 1.00 0.00 H new ATOM 0 HA ASP A 22 1.587 -3.071 8.299 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.080 -0.092 8.631 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.281 -1.212 9.716 1.00 0.00 H new ATOM 362 N TRP A 23 -0.959 -1.521 6.869 1.00 0.00 N ATOM 363 CA TRP A 23 -2.381 -1.725 6.468 1.00 0.00 C ATOM 364 C TRP A 23 -2.479 -2.940 5.539 1.00 0.00 C ATOM 365 O TRP A 23 -3.331 -3.794 5.697 1.00 0.00 O ATOM 366 CB TRP A 23 -2.881 -0.481 5.728 1.00 0.00 C ATOM 367 CG TRP A 23 -4.261 -0.733 5.212 1.00 0.00 C ATOM 368 CD1 TRP A 23 -4.556 -1.219 3.984 1.00 0.00 C ATOM 369 CD2 TRP A 23 -5.535 -0.518 5.883 1.00 0.00 C ATOM 370 NE1 TRP A 23 -5.930 -1.323 3.863 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.576 -0.901 5.007 1.00 0.00 C ATOM 372 CE3 TRP A 23 -5.884 -0.033 7.157 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -7.918 -0.808 5.381 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -7.232 0.062 7.536 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.247 -0.324 6.651 1.00 0.00 C ATOM 0 H TRP A 23 -0.544 -0.641 6.562 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.990 -1.894 7.356 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.883 0.379 6.398 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.210 -0.241 4.903 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.836 -1.483 3.223 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.407 -1.669 3.030 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.110 0.268 7.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.696 -1.108 4.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.489 0.435 8.516 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.282 -0.248 6.949 1.00 0.00 H new ATOM 386 N LEU A 24 -1.613 -3.011 4.573 1.00 0.00 N ATOM 387 CA LEU A 24 -1.632 -4.156 3.621 1.00 0.00 C ATOM 388 C LEU A 24 -1.319 -5.449 4.381 1.00 0.00 C ATOM 389 O LEU A 24 -1.904 -6.489 4.145 1.00 0.00 O ATOM 390 CB LEU A 24 -0.570 -3.924 2.542 1.00 0.00 C ATOM 391 CG LEU A 24 -0.634 -5.038 1.487 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.983 -4.994 0.748 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.512 -4.847 0.483 1.00 0.00 C ATOM 0 H LEU A 24 -0.884 -2.319 4.398 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.614 -4.238 3.156 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.728 -2.955 2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.421 -3.899 2.996 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.536 -6.006 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.016 -5.789 0.003 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.794 -5.133 1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.096 -4.029 0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.472 -5.635 -0.269 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.412 -3.876 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.467 -4.894 1.007 1.00 0.00 H new ATOM 405 N TYR A 25 -0.387 -5.380 5.290 1.00 0.00 N ATOM 406 CA TYR A 25 -0.003 -6.586 6.083 1.00 0.00 C ATOM 407 C TYR A 25 -1.209 -7.102 6.876 1.00 0.00 C ATOM 408 O TYR A 25 -1.507 -8.281 6.883 1.00 0.00 O ATOM 409 CB TYR A 25 1.107 -6.197 7.062 1.00 0.00 C ATOM 410 CG TYR A 25 1.453 -7.374 7.943 1.00 0.00 C ATOM 411 CD1 TYR A 25 0.765 -7.576 9.146 1.00 0.00 C ATOM 412 CD2 TYR A 25 2.462 -8.263 7.557 1.00 0.00 C ATOM 413 CE1 TYR A 25 1.087 -8.668 9.963 1.00 0.00 C ATOM 414 CE2 TYR A 25 2.784 -9.354 8.374 1.00 0.00 C ATOM 415 CZ TYR A 25 2.096 -9.558 9.575 1.00 0.00 C ATOM 416 OH TYR A 25 2.414 -10.632 10.379 1.00 0.00 O ATOM 0 H TYR A 25 0.131 -4.532 5.521 1.00 0.00 H new ATOM 0 HA TYR A 25 0.341 -7.369 5.407 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.990 -5.871 6.513 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.784 -5.355 7.675 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.014 -6.890 9.444 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.993 -8.108 6.629 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.557 -8.823 10.891 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.564 -10.039 8.077 1.00 0.00 H new ATOM 0 HH TYR A 25 3.134 -11.150 9.963 1.00 0.00 H new ATOM 426 N GLU A 26 -1.895 -6.224 7.551 1.00 0.00 N ATOM 427 CA GLU A 26 -3.080 -6.647 8.358 1.00 0.00 C ATOM 428 C GLU A 26 -4.224 -7.071 7.430 1.00 0.00 C ATOM 429 O GLU A 26 -4.934 -8.020 7.698 1.00 0.00 O ATOM 430 CB GLU A 26 -3.545 -5.476 9.224 1.00 0.00 C ATOM 431 CG GLU A 26 -2.466 -5.128 10.253 1.00 0.00 C ATOM 432 CD GLU A 26 -2.308 -6.282 11.244 1.00 0.00 C ATOM 433 OE1 GLU A 26 -3.222 -7.083 11.343 1.00 0.00 O ATOM 434 OE2 GLU A 26 -1.274 -6.344 11.891 1.00 0.00 O ATOM 0 H GLU A 26 -1.687 -5.226 7.581 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.799 -7.490 8.990 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.755 -4.609 8.597 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.474 -5.734 9.732 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.518 -4.936 9.750 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.736 -4.215 10.783 1.00 0.00 H new ATOM 441 N HIS A 27 -4.405 -6.370 6.343 1.00 0.00 N ATOM 442 CA HIS A 27 -5.502 -6.715 5.382 1.00 0.00 C ATOM 443 C HIS A 27 -4.885 -7.356 4.136 1.00 0.00 C ATOM 444 O HIS A 27 -5.219 -7.024 3.015 1.00 0.00 O ATOM 445 CB HIS A 27 -6.263 -5.441 5.007 1.00 0.00 C ATOM 446 CG HIS A 27 -6.947 -4.897 6.233 1.00 0.00 C ATOM 447 ND1 HIS A 27 -8.030 -5.535 6.819 1.00 0.00 N ATOM 448 CD2 HIS A 27 -6.715 -3.779 6.998 1.00 0.00 C ATOM 449 CE1 HIS A 27 -8.405 -4.806 7.886 1.00 0.00 C ATOM 450 NE2 HIS A 27 -7.637 -3.725 8.041 1.00 0.00 N ATOM 0 H HIS A 27 -3.837 -5.566 6.074 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.199 -7.418 5.838 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.576 -4.699 4.599 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.997 -5.656 4.231 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.936 -3.053 6.818 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.227 -5.064 8.537 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.710 -3.012 8.767 1.00 0.00 H new ATOM 458 N ARG A 28 -3.987 -8.281 4.342 1.00 0.00 N ATOM 459 CA ARG A 28 -3.326 -8.975 3.196 1.00 0.00 C ATOM 460 C ARG A 28 -4.356 -9.817 2.436 1.00 0.00 C ATOM 461 O ARG A 28 -4.248 -10.029 1.244 1.00 0.00 O ATOM 462 CB ARG A 28 -2.212 -9.888 3.733 1.00 0.00 C ATOM 463 CG ARG A 28 -2.791 -10.907 4.733 1.00 0.00 C ATOM 464 CD ARG A 28 -1.692 -11.890 5.158 1.00 0.00 C ATOM 465 NE ARG A 28 -0.628 -11.158 5.901 1.00 0.00 N ATOM 466 CZ ARG A 28 0.500 -11.750 6.206 1.00 0.00 C ATOM 467 NH1 ARG A 28 0.710 -12.994 5.863 1.00 0.00 N ATOM 468 NH2 ARG A 28 1.419 -11.091 6.854 1.00 0.00 N ATOM 0 H ARG A 28 -3.679 -8.590 5.264 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.900 -8.234 2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.732 -10.412 2.906 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.443 -9.288 4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.188 -10.390 5.606 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.621 -11.448 4.278 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.114 -12.674 5.786 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.267 -12.378 4.281 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.779 -10.187 6.175 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.007 -13.511 5.354 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.591 -13.448 6.104 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.258 -10.120 7.121 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.299 -11.546 7.094 1.00 0.00 H new ATOM 482 N TYR A 29 -5.351 -10.304 3.126 1.00 0.00 N ATOM 483 CA TYR A 29 -6.390 -11.144 2.460 1.00 0.00 C ATOM 484 C TYR A 29 -7.104 -10.316 1.386 1.00 0.00 C ATOM 485 O TYR A 29 -7.354 -10.776 0.288 1.00 0.00 O ATOM 486 CB TYR A 29 -7.412 -11.599 3.505 1.00 0.00 C ATOM 487 CG TYR A 29 -6.712 -12.360 4.608 1.00 0.00 C ATOM 488 CD1 TYR A 29 -6.360 -13.701 4.419 1.00 0.00 C ATOM 489 CD2 TYR A 29 -6.412 -11.722 5.820 1.00 0.00 C ATOM 490 CE1 TYR A 29 -5.712 -14.405 5.441 1.00 0.00 C ATOM 491 CE2 TYR A 29 -5.762 -12.427 6.840 1.00 0.00 C ATOM 492 CZ TYR A 29 -5.412 -13.768 6.649 1.00 0.00 C ATOM 493 OH TYR A 29 -4.770 -14.464 7.655 1.00 0.00 O ATOM 0 H TYR A 29 -5.491 -10.156 4.126 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.919 -12.012 1.999 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -7.931 -10.735 3.920 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -8.167 -12.231 3.037 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.588 -14.193 3.485 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.682 -10.687 5.967 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.444 -15.441 5.296 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.531 -11.936 7.774 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.636 -13.875 8.426 1.00 0.00 H new ATOM 503 N ASN A 30 -7.434 -9.093 1.704 1.00 0.00 N ATOM 504 CA ASN A 30 -8.137 -8.218 0.720 1.00 0.00 C ATOM 505 C ASN A 30 -7.127 -7.667 -0.294 1.00 0.00 C ATOM 506 O ASN A 30 -6.678 -8.363 -1.185 1.00 0.00 O ATOM 507 CB ASN A 30 -8.783 -7.044 1.463 1.00 0.00 C ATOM 508 CG ASN A 30 -9.900 -7.549 2.376 1.00 0.00 C ATOM 509 OD1 ASN A 30 -10.388 -8.743 2.195 1.00 0.00 O flip ATOM 510 ND2 ASN A 30 -10.331 -6.846 3.270 1.00 0.00 N flip ATOM 0 H ASN A 30 -7.246 -8.660 2.608 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.899 -8.799 0.200 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.031 -6.519 2.052 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.185 -6.327 0.747 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.949 -5.911 3.412 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.074 -7.192 3.877 1.00 0.00 H new ATOM 517 N ALA A 31 -6.781 -6.412 -0.156 1.00 0.00 N ATOM 518 CA ALA A 31 -5.812 -5.775 -1.090 1.00 0.00 C ATOM 519 C ALA A 31 -6.400 -5.736 -2.498 1.00 0.00 C ATOM 520 O ALA A 31 -5.737 -6.046 -3.471 1.00 0.00 O ATOM 521 CB ALA A 31 -4.495 -6.552 -1.090 1.00 0.00 C ATOM 0 H ALA A 31 -7.136 -5.796 0.575 1.00 0.00 H new ATOM 0 HA ALA A 31 -5.616 -4.755 -0.759 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.793 -6.078 -1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.074 -6.554 -0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.678 -7.578 -1.409 1.00 0.00 H new ATOM 527 N TYR A 32 -7.646 -5.352 -2.615 1.00 0.00 N ATOM 528 CA TYR A 32 -8.295 -5.284 -3.958 1.00 0.00 C ATOM 529 C TYR A 32 -8.295 -3.828 -4.450 1.00 0.00 C ATOM 530 O TYR A 32 -8.286 -2.901 -3.662 1.00 0.00 O ATOM 531 CB TYR A 32 -9.742 -5.800 -3.851 1.00 0.00 C ATOM 532 CG TYR A 32 -9.770 -7.293 -4.092 1.00 0.00 C ATOM 533 CD1 TYR A 32 -9.291 -8.164 -3.109 1.00 0.00 C ATOM 534 CD2 TYR A 32 -10.258 -7.800 -5.302 1.00 0.00 C ATOM 535 CE1 TYR A 32 -9.303 -9.545 -3.334 1.00 0.00 C ATOM 536 CE2 TYR A 32 -10.271 -9.179 -5.526 1.00 0.00 C ATOM 537 CZ TYR A 32 -9.794 -10.054 -4.543 1.00 0.00 C ATOM 538 OH TYR A 32 -9.808 -11.414 -4.766 1.00 0.00 O ATOM 0 H TYR A 32 -8.244 -5.082 -1.834 1.00 0.00 H new ATOM 0 HA TYR A 32 -7.744 -5.903 -4.666 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.147 -5.573 -2.865 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.374 -5.292 -4.580 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.912 -7.771 -2.177 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -10.624 -7.126 -6.062 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.933 -10.219 -2.575 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -10.650 -9.570 -6.459 1.00 0.00 H new ATOM 0 HH TYR A 32 -10.181 -11.596 -5.654 1.00 0.00 H new ATOM 548 N PRO A 33 -8.313 -3.634 -5.745 1.00 0.00 N ATOM 549 CA PRO A 33 -8.322 -2.272 -6.361 1.00 0.00 C ATOM 550 C PRO A 33 -9.659 -1.558 -6.118 1.00 0.00 C ATOM 551 O PRO A 33 -10.015 -0.621 -6.806 1.00 0.00 O ATOM 552 CB PRO A 33 -8.110 -2.559 -7.859 1.00 0.00 C ATOM 553 CG PRO A 33 -8.636 -3.942 -8.059 1.00 0.00 C ATOM 554 CD PRO A 33 -8.330 -4.691 -6.769 1.00 0.00 C ATOM 0 HA PRO A 33 -7.563 -1.612 -5.941 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.644 -1.839 -8.479 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -7.056 -2.493 -8.129 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.707 -3.928 -8.259 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.159 -4.422 -8.913 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.088 -5.444 -6.554 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.373 -5.209 -6.825 1.00 0.00 H new ATOM 562 N SER A 34 -10.399 -2.010 -5.143 1.00 0.00 N ATOM 563 CA SER A 34 -11.719 -1.383 -4.846 1.00 0.00 C ATOM 564 C SER A 34 -11.534 0.073 -4.410 1.00 0.00 C ATOM 565 O SER A 34 -10.539 0.441 -3.816 1.00 0.00 O ATOM 566 CB SER A 34 -12.411 -2.170 -3.733 1.00 0.00 C ATOM 567 OG SER A 34 -13.617 -1.511 -3.368 1.00 0.00 O ATOM 0 H SER A 34 -10.145 -2.790 -4.537 1.00 0.00 H new ATOM 0 HA SER A 34 -12.332 -1.400 -5.747 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.625 -3.184 -4.069 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.753 -2.253 -2.868 1.00 0.00 H new ATOM 0 HG SER A 34 -14.063 -2.015 -2.656 1.00 0.00 H new ATOM 573 N GLU A 35 -12.501 0.895 -4.707 1.00 0.00 N ATOM 574 CA GLU A 35 -12.421 2.337 -4.326 1.00 0.00 C ATOM 575 C GLU A 35 -12.428 2.462 -2.802 1.00 0.00 C ATOM 576 O GLU A 35 -11.802 3.336 -2.233 1.00 0.00 O ATOM 577 CB GLU A 35 -13.638 3.072 -4.896 1.00 0.00 C ATOM 578 CG GLU A 35 -13.548 3.110 -6.424 1.00 0.00 C ATOM 579 CD GLU A 35 -14.794 3.791 -6.997 1.00 0.00 C ATOM 580 OE1 GLU A 35 -15.632 4.212 -6.217 1.00 0.00 O ATOM 581 OE2 GLU A 35 -14.888 3.879 -8.211 1.00 0.00 O ATOM 0 H GLU A 35 -13.352 0.629 -5.202 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.504 2.771 -4.723 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.555 2.570 -4.588 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.681 4.086 -4.499 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -12.653 3.650 -6.732 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -13.461 2.097 -6.818 1.00 0.00 H new ATOM 588 N GLN A 36 -13.137 1.593 -2.140 1.00 0.00 N ATOM 589 CA GLN A 36 -13.198 1.646 -0.651 1.00 0.00 C ATOM 590 C GLN A 36 -11.797 1.417 -0.074 1.00 0.00 C ATOM 591 O GLN A 36 -11.392 2.053 0.880 1.00 0.00 O ATOM 592 CB GLN A 36 -14.133 0.545 -0.148 1.00 0.00 C ATOM 593 CG GLN A 36 -14.244 0.627 1.376 1.00 0.00 C ATOM 594 CD GLN A 36 -15.301 -0.363 1.872 1.00 0.00 C ATOM 595 OE1 GLN A 36 -16.129 -0.824 1.110 1.00 0.00 O ATOM 596 NE2 GLN A 36 -15.305 -0.709 3.130 1.00 0.00 N ATOM 0 H GLN A 36 -13.681 0.843 -2.567 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.569 2.621 -0.335 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -15.118 0.654 -0.601 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -13.753 -0.433 -0.444 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -13.280 0.403 1.833 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -14.512 1.640 1.677 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -14.610 -0.321 3.768 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -16.003 -1.367 3.476 1.00 0.00 H new ATOM 605 N GLU A 37 -11.059 0.511 -0.651 1.00 0.00 N ATOM 606 CA GLU A 37 -9.682 0.229 -0.148 1.00 0.00 C ATOM 607 C GLU A 37 -8.796 1.459 -0.376 1.00 0.00 C ATOM 608 O GLU A 37 -8.053 1.880 0.490 1.00 0.00 O ATOM 609 CB GLU A 37 -9.102 -0.954 -0.930 1.00 0.00 C ATOM 610 CG GLU A 37 -7.786 -1.403 -0.290 1.00 0.00 C ATOM 611 CD GLU A 37 -8.077 -2.091 1.045 1.00 0.00 C ATOM 612 OE1 GLU A 37 -9.243 -2.301 1.337 1.00 0.00 O ATOM 613 OE2 GLU A 37 -7.131 -2.397 1.750 1.00 0.00 O ATOM 0 H GLU A 37 -11.349 -0.049 -1.452 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.718 -0.005 0.916 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.813 -1.780 -0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.933 -0.668 -1.968 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.260 -2.086 -0.956 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.133 -0.544 -0.134 1.00 0.00 H new ATOM 620 N LYS A 38 -8.873 2.029 -1.546 1.00 0.00 N ATOM 621 CA LYS A 38 -8.050 3.234 -1.863 1.00 0.00 C ATOM 622 C LYS A 38 -8.498 4.413 -0.995 1.00 0.00 C ATOM 623 O LYS A 38 -7.698 5.203 -0.533 1.00 0.00 O ATOM 624 CB LYS A 38 -8.229 3.597 -3.338 1.00 0.00 C ATOM 625 CG LYS A 38 -7.610 2.506 -4.216 1.00 0.00 C ATOM 626 CD LYS A 38 -7.778 2.877 -5.692 1.00 0.00 C ATOM 627 CE LYS A 38 -7.222 1.757 -6.573 1.00 0.00 C ATOM 628 NZ LYS A 38 -5.748 1.652 -6.379 1.00 0.00 N ATOM 0 H LYS A 38 -9.476 1.710 -2.304 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.001 3.015 -1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.288 3.706 -3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.756 4.557 -3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.553 2.390 -3.978 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.089 1.548 -4.015 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.832 3.041 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.258 3.811 -5.903 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.700 0.811 -6.320 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.448 1.959 -7.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.277 1.628 -7.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.409 2.474 -5.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.528 0.780 -5.856 1.00 0.00 H new ATOM 642 N ALA A 39 -9.779 4.543 -0.787 1.00 0.00 N ATOM 643 CA ALA A 39 -10.299 5.676 0.034 1.00 0.00 C ATOM 644 C ALA A 39 -9.649 5.655 1.419 1.00 0.00 C ATOM 645 O ALA A 39 -9.167 6.658 1.910 1.00 0.00 O ATOM 646 CB ALA A 39 -11.814 5.526 0.190 1.00 0.00 C ATOM 0 H ALA A 39 -10.492 3.911 -1.151 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.064 6.618 -0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -12.201 6.350 0.789 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.284 5.540 -0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -12.037 4.581 0.686 1.00 0.00 H new ATOM 652 N LEU A 40 -9.636 4.517 2.053 1.00 0.00 N ATOM 653 CA LEU A 40 -9.019 4.417 3.409 1.00 0.00 C ATOM 654 C LEU A 40 -7.523 4.715 3.317 1.00 0.00 C ATOM 655 O LEU A 40 -6.962 5.416 4.137 1.00 0.00 O ATOM 656 CB LEU A 40 -9.223 2.996 3.942 1.00 0.00 C ATOM 657 CG LEU A 40 -10.706 2.769 4.272 1.00 0.00 C ATOM 658 CD1 LEU A 40 -10.971 1.269 4.446 1.00 0.00 C ATOM 659 CD2 LEU A 40 -11.087 3.508 5.570 1.00 0.00 C ATOM 0 H LEU A 40 -10.027 3.647 1.691 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.487 5.137 4.080 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.891 2.269 3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.615 2.842 4.834 1.00 0.00 H new ATOM 0 HG LEU A 40 -11.310 3.158 3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -12.024 1.110 4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -10.722 0.746 3.523 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.356 0.883 5.259 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -12.141 3.337 5.790 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.479 3.134 6.394 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.911 4.576 5.445 1.00 0.00 H new ATOM 671 N LEU A 41 -6.877 4.181 2.322 1.00 0.00 N ATOM 672 CA LEU A 41 -5.413 4.420 2.157 1.00 0.00 C ATOM 673 C LEU A 41 -5.167 5.898 1.850 1.00 0.00 C ATOM 674 O LEU A 41 -4.230 6.502 2.339 1.00 0.00 O ATOM 675 CB LEU A 41 -4.895 3.568 0.996 1.00 0.00 C ATOM 676 CG LEU A 41 -4.979 2.079 1.368 1.00 0.00 C ATOM 677 CD1 LEU A 41 -4.666 1.225 0.133 1.00 0.00 C ATOM 678 CD2 LEU A 41 -3.980 1.749 2.495 1.00 0.00 C ATOM 0 H LEU A 41 -7.300 3.585 1.610 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.892 4.150 3.075 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.483 3.762 0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.864 3.838 0.766 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.987 1.859 1.720 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.725 0.169 0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.388 1.444 -0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.662 1.454 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.052 0.691 2.747 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.967 1.974 2.161 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.214 2.348 3.375 1.00 0.00 H new ATOM 690 N SER A 42 -6.001 6.477 1.036 1.00 0.00 N ATOM 691 CA SER A 42 -5.830 7.913 0.674 1.00 0.00 C ATOM 692 C SER A 42 -5.967 8.777 1.931 1.00 0.00 C ATOM 693 O SER A 42 -5.290 9.775 2.092 1.00 0.00 O ATOM 694 CB SER A 42 -6.907 8.310 -0.339 1.00 0.00 C ATOM 695 OG SER A 42 -8.196 8.104 0.233 1.00 0.00 O ATOM 0 H SER A 42 -6.800 6.016 0.602 1.00 0.00 H new ATOM 0 HA SER A 42 -4.843 8.065 0.237 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.786 9.355 -0.623 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.802 7.718 -1.248 1.00 0.00 H new ATOM 0 HG SER A 42 -8.128 7.461 0.970 1.00 0.00 H new ATOM 701 N GLN A 43 -6.842 8.397 2.818 1.00 0.00 N ATOM 702 CA GLN A 43 -7.036 9.185 4.071 1.00 0.00 C ATOM 703 C GLN A 43 -5.809 9.025 4.976 1.00 0.00 C ATOM 704 O GLN A 43 -5.367 9.958 5.621 1.00 0.00 O ATOM 705 CB GLN A 43 -8.274 8.670 4.808 1.00 0.00 C ATOM 706 CG GLN A 43 -8.526 9.532 6.048 1.00 0.00 C ATOM 707 CD GLN A 43 -9.795 9.057 6.762 1.00 0.00 C ATOM 708 OE1 GLN A 43 -10.006 7.873 6.932 1.00 0.00 O ATOM 709 NE2 GLN A 43 -10.651 9.942 7.192 1.00 0.00 N ATOM 0 H GLN A 43 -7.435 7.572 2.731 1.00 0.00 H new ATOM 0 HA GLN A 43 -7.168 10.237 3.818 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.141 8.700 4.149 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.131 7.629 5.099 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.673 9.471 6.724 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.630 10.578 5.760 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.472 10.936 7.049 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.499 9.640 7.672 1.00 0.00 H new ATOM 718 N GLN A 44 -5.264 7.842 5.030 1.00 0.00 N ATOM 719 CA GLN A 44 -4.069 7.599 5.892 1.00 0.00 C ATOM 720 C GLN A 44 -2.847 8.301 5.298 1.00 0.00 C ATOM 721 O GLN A 44 -2.034 8.860 6.008 1.00 0.00 O ATOM 722 CB GLN A 44 -3.799 6.094 5.964 1.00 0.00 C ATOM 723 CG GLN A 44 -4.937 5.407 6.719 1.00 0.00 C ATOM 724 CD GLN A 44 -4.742 3.890 6.687 1.00 0.00 C ATOM 725 OE1 GLN A 44 -4.222 3.350 5.731 1.00 0.00 O ATOM 726 NE2 GLN A 44 -5.148 3.173 7.701 1.00 0.00 N ATOM 0 H GLN A 44 -5.595 7.028 4.512 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.259 7.992 6.891 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.714 5.681 4.959 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.850 5.908 6.467 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.964 5.757 7.751 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.894 5.669 6.268 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.585 3.626 8.504 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.028 2.160 7.690 1.00 0.00 H new ATOM 735 N THR A 45 -2.709 8.267 3.997 1.00 0.00 N ATOM 736 CA THR A 45 -1.537 8.917 3.332 1.00 0.00 C ATOM 737 C THR A 45 -2.004 10.142 2.546 1.00 0.00 C ATOM 738 O THR A 45 -2.922 10.082 1.751 1.00 0.00 O ATOM 739 CB THR A 45 -0.871 7.913 2.388 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.798 7.500 1.395 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.400 6.698 3.189 1.00 0.00 C ATOM 0 H THR A 45 -3.364 7.813 3.361 1.00 0.00 H new ATOM 0 HA THR A 45 -0.818 9.235 4.087 1.00 0.00 H new ATOM 0 HB THR A 45 -0.015 8.384 1.904 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.549 7.037 1.821 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.075 5.982 2.518 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.317 7.017 3.946 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.255 6.228 3.675 1.00 0.00 H new ATOM 749 N HIS A 46 -1.362 11.251 2.774 1.00 0.00 N ATOM 750 CA HIS A 46 -1.730 12.510 2.059 1.00 0.00 C ATOM 751 C HIS A 46 -1.311 12.405 0.590 1.00 0.00 C ATOM 752 O HIS A 46 -0.757 13.327 0.023 1.00 0.00 O ATOM 753 CB HIS A 46 -1.015 13.691 2.723 1.00 0.00 C ATOM 754 CG HIS A 46 -1.549 13.879 4.117 1.00 0.00 C ATOM 755 ND1 HIS A 46 -2.757 14.512 4.363 1.00 0.00 N ATOM 756 CD2 HIS A 46 -1.057 13.523 5.349 1.00 0.00 C ATOM 757 CE1 HIS A 46 -2.950 14.517 5.694 1.00 0.00 C ATOM 758 NE2 HIS A 46 -1.944 13.926 6.343 1.00 0.00 N ATOM 0 H HIS A 46 -0.588 11.343 3.432 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.808 12.663 2.111 1.00 0.00 H new ATOM 0 HB2 HIS A 46 0.059 13.509 2.755 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.167 14.598 2.138 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.123 13.008 5.520 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -3.814 14.947 6.179 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -1.846 13.798 7.350 1.00 0.00 H new ATOM 766 N LEU A 47 -1.577 11.281 -0.024 1.00 0.00 N ATOM 767 CA LEU A 47 -1.207 11.077 -1.461 1.00 0.00 C ATOM 768 C LEU A 47 -2.469 10.923 -2.307 1.00 0.00 C ATOM 769 O LEU A 47 -3.488 10.435 -1.854 1.00 0.00 O ATOM 770 CB LEU A 47 -0.354 9.816 -1.594 1.00 0.00 C ATOM 771 CG LEU A 47 0.957 9.999 -0.821 1.00 0.00 C ATOM 772 CD1 LEU A 47 1.737 8.681 -0.833 1.00 0.00 C ATOM 773 CD2 LEU A 47 1.808 11.113 -1.469 1.00 0.00 C ATOM 0 H LEU A 47 -2.041 10.485 0.413 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.643 11.942 -1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.898 8.954 -1.208 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.144 9.616 -2.645 1.00 0.00 H new ATOM 0 HG LEU A 47 0.731 10.284 0.206 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.671 8.806 -0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.140 7.901 -0.361 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.956 8.397 -1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.736 11.233 -0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.037 10.843 -2.500 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.252 12.050 -1.455 1.00 0.00 H new ATOM 785 N SER A 48 -2.396 11.346 -3.535 1.00 0.00 N ATOM 786 CA SER A 48 -3.572 11.254 -4.445 1.00 0.00 C ATOM 787 C SER A 48 -3.838 9.795 -4.820 1.00 0.00 C ATOM 788 O SER A 48 -3.018 8.921 -4.618 1.00 0.00 O ATOM 789 CB SER A 48 -3.290 12.061 -5.712 1.00 0.00 C ATOM 790 OG SER A 48 -2.257 11.427 -6.456 1.00 0.00 O ATOM 0 H SER A 48 -1.562 11.757 -3.954 1.00 0.00 H new ATOM 0 HA SER A 48 -4.450 11.653 -3.937 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.194 12.138 -6.316 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.994 13.077 -5.451 1.00 0.00 H new ATOM 0 HG SER A 48 -2.076 11.942 -7.270 1.00 0.00 H new ATOM 796 N THR A 49 -4.993 9.537 -5.368 1.00 0.00 N ATOM 797 CA THR A 49 -5.348 8.146 -5.768 1.00 0.00 C ATOM 798 C THR A 49 -4.390 7.656 -6.855 1.00 0.00 C ATOM 799 O THR A 49 -3.965 6.517 -6.859 1.00 0.00 O ATOM 800 CB THR A 49 -6.779 8.138 -6.314 1.00 0.00 C ATOM 801 OG1 THR A 49 -6.936 9.201 -7.245 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.773 8.310 -5.166 1.00 0.00 C ATOM 0 H THR A 49 -5.712 10.236 -5.557 1.00 0.00 H new ATOM 0 HA THR A 49 -5.272 7.488 -4.903 1.00 0.00 H new ATOM 0 HB THR A 49 -6.970 7.187 -6.812 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.851 9.196 -7.596 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.789 8.304 -5.560 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.654 7.491 -4.456 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.586 9.258 -4.661 1.00 0.00 H new ATOM 810 N LEU A 50 -4.053 8.510 -7.777 1.00 0.00 N ATOM 811 CA LEU A 50 -3.126 8.107 -8.876 1.00 0.00 C ATOM 812 C LEU A 50 -1.756 7.750 -8.285 1.00 0.00 C ATOM 813 O LEU A 50 -1.126 6.786 -8.678 1.00 0.00 O ATOM 814 CB LEU A 50 -2.975 9.280 -9.851 1.00 0.00 C ATOM 815 CG LEU A 50 -4.175 9.325 -10.804 1.00 0.00 C ATOM 816 CD1 LEU A 50 -5.464 9.515 -10.000 1.00 0.00 C ATOM 817 CD2 LEU A 50 -4.010 10.491 -11.781 1.00 0.00 C ATOM 0 H LEU A 50 -4.379 9.475 -7.820 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.527 7.240 -9.400 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.903 10.217 -9.298 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.051 9.174 -10.420 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.228 8.389 -11.359 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.315 9.547 -10.680 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.585 8.684 -9.305 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.410 10.450 -9.442 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.864 10.522 -12.458 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.954 11.427 -11.225 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.095 10.356 -12.357 1.00 0.00 H new ATOM 829 N GLN A 51 -1.290 8.528 -7.348 1.00 0.00 N ATOM 830 CA GLN A 51 0.041 8.247 -6.731 1.00 0.00 C ATOM 831 C GLN A 51 -0.037 6.960 -5.903 1.00 0.00 C ATOM 832 O GLN A 51 0.843 6.121 -5.946 1.00 0.00 O ATOM 833 CB GLN A 51 0.425 9.413 -5.814 1.00 0.00 C ATOM 834 CG GLN A 51 1.843 9.206 -5.270 1.00 0.00 C ATOM 835 CD GLN A 51 2.849 9.299 -6.418 1.00 0.00 C ATOM 836 OE1 GLN A 51 2.563 9.874 -7.449 1.00 0.00 O ATOM 837 NE2 GLN A 51 4.024 8.752 -6.280 1.00 0.00 N ATOM 0 H GLN A 51 -1.773 9.348 -6.981 1.00 0.00 H new ATOM 0 HA GLN A 51 0.788 8.129 -7.516 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.371 10.352 -6.364 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -0.283 9.486 -4.989 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.067 9.959 -4.514 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.919 8.233 -4.784 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.263 8.269 -5.414 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.704 8.807 -7.038 1.00 0.00 H new ATOM 846 N VAL A 52 -1.086 6.809 -5.145 1.00 0.00 N ATOM 847 CA VAL A 52 -1.243 5.588 -4.299 1.00 0.00 C ATOM 848 C VAL A 52 -1.450 4.361 -5.193 1.00 0.00 C ATOM 849 O VAL A 52 -0.891 3.308 -4.962 1.00 0.00 O ATOM 850 CB VAL A 52 -2.457 5.758 -3.386 1.00 0.00 C ATOM 851 CG1 VAL A 52 -2.692 4.467 -2.595 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.207 6.913 -2.417 1.00 0.00 C ATOM 0 H VAL A 52 -1.848 7.483 -5.073 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.345 5.449 -3.697 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.337 5.975 -3.991 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.558 4.591 -1.945 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.872 3.644 -3.287 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.813 4.246 -1.990 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.072 7.035 -1.765 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.326 6.697 -1.813 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.045 7.832 -2.980 1.00 0.00 H new ATOM 862 N CYS A 53 -2.264 4.494 -6.202 1.00 0.00 N ATOM 863 CA CYS A 53 -2.530 3.341 -7.112 1.00 0.00 C ATOM 864 C CYS A 53 -1.226 2.875 -7.767 1.00 0.00 C ATOM 865 O CYS A 53 -0.971 1.692 -7.900 1.00 0.00 O ATOM 866 CB CYS A 53 -3.512 3.776 -8.203 1.00 0.00 C ATOM 867 SG CYS A 53 -4.241 2.315 -8.983 1.00 0.00 S ATOM 0 H CYS A 53 -2.759 5.354 -6.438 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.953 2.520 -6.533 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.296 4.400 -7.773 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -2.997 4.380 -8.950 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.076 2.688 -9.907 1.00 0.00 H new ATOM 873 N ASN A 54 -0.402 3.795 -8.187 1.00 0.00 N ATOM 874 CA ASN A 54 0.882 3.404 -8.842 1.00 0.00 C ATOM 875 C ASN A 54 1.756 2.628 -7.847 1.00 0.00 C ATOM 876 O ASN A 54 2.273 1.564 -8.140 1.00 0.00 O ATOM 877 CB ASN A 54 1.631 4.670 -9.273 1.00 0.00 C ATOM 878 CG ASN A 54 0.761 5.503 -10.218 1.00 0.00 C ATOM 879 OD1 ASN A 54 -0.172 4.915 -10.912 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 0.936 6.700 -10.327 1.00 0.00 N flip ATOM 0 H ASN A 54 -0.560 4.799 -8.106 1.00 0.00 H new ATOM 0 HA ASN A 54 0.669 2.778 -9.708 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.897 5.260 -8.396 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.563 4.399 -9.769 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.666 7.160 -9.784 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.353 7.245 -10.962 1.00 0.00 H new ATOM 887 N TRP A 55 1.915 3.162 -6.670 1.00 0.00 N ATOM 888 CA TRP A 55 2.744 2.480 -5.632 1.00 0.00 C ATOM 889 C TRP A 55 2.033 1.211 -5.153 1.00 0.00 C ATOM 890 O TRP A 55 2.648 0.196 -4.889 1.00 0.00 O ATOM 891 CB TRP A 55 2.945 3.425 -4.445 1.00 0.00 C ATOM 892 CG TRP A 55 3.669 2.709 -3.349 1.00 0.00 C ATOM 893 CD1 TRP A 55 5.010 2.711 -3.174 1.00 0.00 C ATOM 894 CD2 TRP A 55 3.119 1.877 -2.285 1.00 0.00 C ATOM 895 NE1 TRP A 55 5.318 1.942 -2.066 1.00 0.00 N ATOM 896 CE2 TRP A 55 4.187 1.405 -1.486 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.811 1.494 -1.939 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.967 0.580 -0.382 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.584 0.661 -0.830 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.661 0.206 -0.054 1.00 0.00 C ATOM 0 H TRP A 55 1.504 4.049 -6.378 1.00 0.00 H new ATOM 0 HA TRP A 55 3.710 2.213 -6.060 1.00 0.00 H new ATOM 0 HB2 TRP A 55 3.513 4.301 -4.757 1.00 0.00 H new ATOM 0 HB3 TRP A 55 1.980 3.782 -4.084 1.00 0.00 H new ATOM 0 HD1 TRP A 55 5.724 3.229 -3.798 1.00 0.00 H new ATOM 0 HE1 TRP A 55 6.266 1.790 -1.720 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.976 1.842 -2.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.799 0.234 0.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.576 0.370 -0.574 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.481 -0.434 0.797 1.00 0.00 H new ATOM 911 N PHE A 56 0.739 1.279 -5.018 1.00 0.00 N ATOM 912 CA PHE A 56 -0.034 0.099 -4.534 1.00 0.00 C ATOM 913 C PHE A 56 0.175 -1.087 -5.477 1.00 0.00 C ATOM 914 O PHE A 56 0.413 -2.195 -5.047 1.00 0.00 O ATOM 915 CB PHE A 56 -1.523 0.453 -4.499 1.00 0.00 C ATOM 916 CG PHE A 56 -2.298 -0.686 -3.878 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.183 -0.941 -2.507 1.00 0.00 C ATOM 918 CD2 PHE A 56 -3.135 -1.488 -4.669 1.00 0.00 C ATOM 919 CE1 PHE A 56 -2.897 -1.994 -1.926 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.850 -2.541 -4.086 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.731 -2.794 -2.716 1.00 0.00 C ATOM 0 H PHE A 56 0.179 2.106 -5.223 1.00 0.00 H new ATOM 0 HA PHE A 56 0.311 -0.170 -3.536 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -1.677 1.367 -3.925 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -1.886 0.646 -5.509 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.541 -0.323 -1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.228 -1.293 -5.727 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.805 -2.190 -0.868 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -4.494 -3.158 -4.695 1.00 0.00 H new ATOM 0 HZ PHE A 56 -4.283 -3.607 -2.267 1.00 0.00 H new ATOM 931 N ILE A 57 0.083 -0.866 -6.759 1.00 0.00 N ATOM 932 CA ILE A 57 0.270 -1.993 -7.725 1.00 0.00 C ATOM 933 C ILE A 57 1.691 -2.563 -7.597 1.00 0.00 C ATOM 934 O ILE A 57 1.891 -3.764 -7.481 1.00 0.00 O ATOM 935 CB ILE A 57 0.069 -1.457 -9.149 1.00 0.00 C ATOM 936 CG1 ILE A 57 -1.399 -1.068 -9.349 1.00 0.00 C ATOM 937 CG2 ILE A 57 0.450 -2.533 -10.168 1.00 0.00 C ATOM 938 CD1 ILE A 57 -1.550 -0.257 -10.640 1.00 0.00 C ATOM 0 H ILE A 57 -0.113 0.041 -7.182 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.451 -2.782 -7.511 1.00 0.00 H new ATOM 0 HB ILE A 57 0.703 -0.582 -9.293 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.019 -1.963 -9.397 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.749 -0.483 -8.498 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.305 -2.146 -11.177 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.496 -2.809 -10.032 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.179 -3.411 -10.022 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -2.596 0.017 -10.777 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -0.944 0.647 -10.575 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.218 -0.857 -11.487 1.00 0.00 H new ATOM 950 N ASN A 58 2.674 -1.708 -7.612 1.00 0.00 N ATOM 951 CA ASN A 58 4.085 -2.180 -7.496 1.00 0.00 C ATOM 952 C ASN A 58 4.314 -2.800 -6.112 1.00 0.00 C ATOM 953 O ASN A 58 4.945 -3.832 -5.972 1.00 0.00 O ATOM 954 CB ASN A 58 5.022 -0.984 -7.680 1.00 0.00 C ATOM 955 CG ASN A 58 6.475 -1.433 -7.516 1.00 0.00 C ATOM 956 OD1 ASN A 58 7.342 -0.610 -6.990 1.00 0.00 O flip ATOM 957 ND2 ASN A 58 6.824 -2.541 -7.869 1.00 0.00 N flip ATOM 0 H ASN A 58 2.562 -0.698 -7.700 1.00 0.00 H new ATOM 0 HA ASN A 58 4.284 -2.932 -8.260 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.877 -0.545 -8.667 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.786 -0.210 -6.949 1.00 0.00 H new ATOM 0 HD21 ASN A 58 6.146 -3.183 -8.280 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.795 -2.830 -7.755 1.00 0.00 H new ATOM 964 N ALA A 59 3.798 -2.172 -5.095 1.00 0.00 N ATOM 965 CA ALA A 59 3.965 -2.700 -3.709 1.00 0.00 C ATOM 966 C ALA A 59 3.165 -3.995 -3.547 1.00 0.00 C ATOM 967 O ALA A 59 3.554 -4.898 -2.831 1.00 0.00 O ATOM 968 CB ALA A 59 3.458 -1.661 -2.708 1.00 0.00 C ATOM 0 H ALA A 59 3.262 -1.307 -5.163 1.00 0.00 H new ATOM 0 HA ALA A 59 5.020 -2.904 -3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.578 -2.043 -1.694 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.030 -0.740 -2.819 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.404 -1.458 -2.896 1.00 0.00 H new ATOM 974 N ARG A 60 2.038 -4.081 -4.200 1.00 0.00 N ATOM 975 CA ARG A 60 1.196 -5.305 -4.079 1.00 0.00 C ATOM 976 C ARG A 60 2.031 -6.529 -4.447 1.00 0.00 C ATOM 977 O ARG A 60 2.233 -7.421 -3.652 1.00 0.00 O ATOM 978 CB ARG A 60 0.015 -5.212 -5.057 1.00 0.00 C ATOM 979 CG ARG A 60 -0.937 -6.394 -4.854 1.00 0.00 C ATOM 980 CD ARG A 60 -2.002 -6.399 -5.959 1.00 0.00 C ATOM 981 NE ARG A 60 -2.668 -5.068 -6.023 1.00 0.00 N ATOM 982 CZ ARG A 60 -3.395 -4.737 -7.061 1.00 0.00 C ATOM 983 NH1 ARG A 60 -3.553 -5.570 -8.055 1.00 0.00 N ATOM 984 NH2 ARG A 60 -3.964 -3.565 -7.102 1.00 0.00 N ATOM 0 H ARG A 60 1.664 -3.356 -4.812 1.00 0.00 H new ATOM 0 HA ARG A 60 0.830 -5.390 -3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.520 -4.275 -4.904 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.383 -5.205 -6.083 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.378 -7.330 -4.870 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.414 -6.325 -3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -1.542 -6.632 -6.919 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.740 -7.176 -5.762 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.557 -4.409 -5.252 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.108 -6.488 -8.027 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.121 -5.303 -8.859 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.842 -2.911 -6.328 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.531 -3.301 -7.908 1.00 0.00 H new ATOM 998 N ARG A 61 2.521 -6.566 -5.649 1.00 0.00 N ATOM 999 CA ARG A 61 3.346 -7.730 -6.096 1.00 0.00 C ATOM 1000 C ARG A 61 4.611 -7.855 -5.237 1.00 0.00 C ATOM 1001 O ARG A 61 5.127 -8.935 -5.019 1.00 0.00 O ATOM 1002 CB ARG A 61 3.745 -7.531 -7.557 1.00 0.00 C ATOM 1003 CG ARG A 61 2.524 -7.724 -8.460 1.00 0.00 C ATOM 1004 CD ARG A 61 2.931 -7.502 -9.917 1.00 0.00 C ATOM 1005 NE ARG A 61 1.765 -7.768 -10.815 1.00 0.00 N ATOM 1006 CZ ARG A 61 0.925 -6.817 -11.126 1.00 0.00 C ATOM 1007 NH1 ARG A 61 1.077 -5.613 -10.645 1.00 0.00 N ATOM 1008 NH2 ARG A 61 -0.077 -7.076 -11.921 1.00 0.00 N ATOM 0 H ARG A 61 2.388 -5.838 -6.351 1.00 0.00 H new ATOM 0 HA ARG A 61 2.758 -8.641 -5.989 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.158 -6.532 -7.698 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.526 -8.241 -7.830 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.119 -8.728 -8.333 1.00 0.00 H new ATOM 0 HG3 ARG A 61 1.736 -7.024 -8.180 1.00 0.00 H new ATOM 0 HD2 ARG A 61 3.282 -6.479 -10.054 1.00 0.00 H new ATOM 0 HD3 ARG A 61 3.760 -8.161 -10.177 1.00 0.00 H new ATOM 0 HE ARG A 61 1.624 -8.706 -11.190 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.857 -5.408 -10.020 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.416 -4.877 -10.894 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.201 -8.017 -12.296 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -0.736 -6.338 -12.168 1.00 0.00 H new ATOM 1022 N ARG A 62 5.125 -6.753 -4.775 1.00 0.00 N ATOM 1023 CA ARG A 62 6.371 -6.788 -3.954 1.00 0.00 C ATOM 1024 C ARG A 62 6.061 -7.178 -2.503 1.00 0.00 C ATOM 1025 O ARG A 62 6.953 -7.504 -1.742 1.00 0.00 O ATOM 1026 CB ARG A 62 7.010 -5.394 -3.976 1.00 0.00 C ATOM 1027 CG ARG A 62 8.449 -5.463 -3.455 1.00 0.00 C ATOM 1028 CD ARG A 62 9.087 -4.068 -3.516 1.00 0.00 C ATOM 1029 NE ARG A 62 9.255 -3.656 -4.942 1.00 0.00 N ATOM 1030 CZ ARG A 62 9.716 -2.467 -5.241 1.00 0.00 C ATOM 1031 NH1 ARG A 62 10.038 -1.626 -4.297 1.00 0.00 N ATOM 1032 NH2 ARG A 62 9.853 -2.124 -6.491 1.00 0.00 N ATOM 0 H ARG A 62 4.736 -5.823 -4.930 1.00 0.00 H new ATOM 0 HA ARG A 62 7.050 -7.531 -4.372 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.002 -4.998 -4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.426 -4.708 -3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.458 -5.833 -2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.029 -6.166 -4.053 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.461 -3.347 -2.990 1.00 0.00 H new ATOM 0 HD3 ARG A 62 10.054 -4.077 -3.013 1.00 0.00 H new ATOM 0 HE ARG A 62 9.009 -4.306 -5.689 1.00 0.00 H new ATOM 0 HH11 ARG A 62 9.931 -1.893 -3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 62 10.396 -0.702 -4.538 1.00 0.00 H new ATOM 0 HH21 ARG A 62 9.602 -2.780 -7.230 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.211 -1.199 -6.730 1.00 0.00 H new ATOM 1046 N LEU A 63 4.815 -7.122 -2.104 1.00 0.00 N ATOM 1047 CA LEU A 63 4.448 -7.463 -0.685 1.00 0.00 C ATOM 1048 C LEU A 63 3.583 -8.722 -0.618 1.00 0.00 C ATOM 1049 O LEU A 63 3.907 -9.665 0.076 1.00 0.00 O ATOM 1050 CB LEU A 63 3.669 -6.291 -0.092 1.00 0.00 C ATOM 1051 CG LEU A 63 4.589 -5.068 0.022 1.00 0.00 C ATOM 1052 CD1 LEU A 63 3.762 -3.840 0.419 1.00 0.00 C ATOM 1053 CD2 LEU A 63 5.687 -5.320 1.077 1.00 0.00 C ATOM 0 H LEU A 63 4.030 -6.855 -2.698 1.00 0.00 H new ATOM 0 HA LEU A 63 5.363 -7.651 -0.123 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.811 -6.056 -0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.280 -6.559 0.890 1.00 0.00 H new ATOM 0 HG LEU A 63 5.064 -4.891 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.416 -2.972 0.500 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.002 -3.653 -0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.279 -4.021 1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.332 -4.444 1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.224 -5.508 2.046 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.281 -6.186 0.784 1.00 0.00 H new ATOM 1065 N LEU A 64 2.474 -8.727 -1.306 1.00 0.00 N ATOM 1066 CA LEU A 64 1.549 -9.908 -1.268 1.00 0.00 C ATOM 1067 C LEU A 64 2.329 -11.229 -1.200 1.00 0.00 C ATOM 1068 O LEU A 64 2.219 -11.957 -0.230 1.00 0.00 O ATOM 1069 CB LEU A 64 0.631 -9.888 -2.509 1.00 0.00 C ATOM 1070 CG LEU A 64 -0.697 -9.190 -2.167 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -1.521 -10.058 -1.186 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -0.408 -7.806 -1.541 1.00 0.00 C ATOM 0 H LEU A 64 2.162 -7.959 -1.900 1.00 0.00 H new ATOM 0 HA LEU A 64 0.940 -9.839 -0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.125 -9.367 -3.329 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.440 -10.906 -2.847 1.00 0.00 H new ATOM 0 HG LEU A 64 -1.276 -9.056 -3.081 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -2.458 -9.553 -0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -1.734 -11.023 -1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.952 -10.210 -0.269 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.349 -7.312 -1.299 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.179 -7.933 -0.632 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.150 -7.195 -2.251 1.00 0.00 H new ATOM 1084 N PRO A 65 3.095 -11.552 -2.207 1.00 0.00 N ATOM 1085 CA PRO A 65 3.872 -12.823 -2.220 1.00 0.00 C ATOM 1086 C PRO A 65 4.793 -12.936 -0.999 1.00 0.00 C ATOM 1087 O PRO A 65 4.955 -13.994 -0.422 1.00 0.00 O ATOM 1088 CB PRO A 65 4.695 -12.746 -3.526 1.00 0.00 C ATOM 1089 CG PRO A 65 4.628 -11.312 -3.966 1.00 0.00 C ATOM 1090 CD PRO A 65 3.314 -10.764 -3.425 1.00 0.00 C ATOM 0 HA PRO A 65 3.226 -13.700 -2.178 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.726 -13.056 -3.357 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.284 -13.409 -4.287 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.475 -10.746 -3.579 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.664 -11.236 -5.053 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.382 -9.698 -3.208 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.500 -10.892 -4.139 1.00 0.00 H new