USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 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 Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -29:sc= 0.396 USER MOD Single : A 18 GLN : amide:sc= -0.0171 K(o=-0.017,f=-1.5!) USER MOD Single : A 25 TYR OH : rot 180:sc=-0.00763 USER MOD Single : A 27 HIS : no HD1:sc=-7.55e-05 X(o=-7.6e-05,f=-0.098) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0238 X(o=-0.024,f=-0.31) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0113 USER MOD Single : A 36 GLN : amide:sc= -0.227 X(o=-0.23,f=-0.56) USER MOD Single : A 38 LYS NZ :NH3+ -129:sc= -0.231 (180deg=-0.569) USER MOD Single : A 42 SER OG : rot -33:sc= 0.608 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 45 THR OG1 : rot -27:sc= 0.961 USER MOD Single : A 46 HIS : no HD1:sc= -0.165 X(o=-0.16,f=-0.001) USER MOD Single : A 48 SER OG : rot 180:sc= -0.133 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00465 USER MOD Single : A 51 GLN :FLIP amide:sc= -3.21! C(o=-4.6!,f=-3.2!) USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc=-0.00959 F(o=-1.4,f=-0.0096) USER MOD Single : A 58 ASN : amide:sc= 0.303 K(o=0.3,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 8.390 5.182 -1.835 1.00 0.00 N ATOM 175 CA LEU A 12 7.685 6.258 -1.079 1.00 0.00 C ATOM 176 C LEU A 12 8.195 6.297 0.372 1.00 0.00 C ATOM 177 O LEU A 12 8.983 5.462 0.779 1.00 0.00 O ATOM 178 CB LEU A 12 6.163 6.001 -1.102 1.00 0.00 C ATOM 179 CG LEU A 12 5.774 5.174 -2.329 1.00 0.00 C ATOM 180 CD1 LEU A 12 4.266 4.909 -2.296 1.00 0.00 C ATOM 181 CD2 LEU A 12 6.133 5.953 -3.602 1.00 0.00 C ATOM 0 HA LEU A 12 7.888 7.220 -1.549 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.864 5.477 -0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.629 6.951 -1.113 1.00 0.00 H new ATOM 0 HG LEU A 12 6.312 4.226 -2.323 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.981 4.320 -3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.013 4.361 -1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.730 5.858 -2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.857 5.366 -4.478 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.592 6.899 -3.614 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.205 6.148 -3.619 1.00 0.00 H new ATOM 193 N PRO A 13 7.756 7.264 1.151 1.00 0.00 N ATOM 194 CA PRO A 13 8.187 7.403 2.577 1.00 0.00 C ATOM 195 C PRO A 13 7.852 6.162 3.419 1.00 0.00 C ATOM 196 O PRO A 13 6.862 5.491 3.198 1.00 0.00 O ATOM 197 CB PRO A 13 7.406 8.637 3.079 1.00 0.00 C ATOM 198 CG PRO A 13 7.046 9.392 1.843 1.00 0.00 C ATOM 199 CD PRO A 13 6.807 8.331 0.778 1.00 0.00 C ATOM 0 HA PRO A 13 9.268 7.511 2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.516 8.342 3.635 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.014 9.244 3.750 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.155 10.000 1.999 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.847 10.070 1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.777 7.976 0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.004 8.713 -0.224 1.00 0.00 H new ATOM 207 N LYS A 14 8.680 5.862 4.379 1.00 0.00 N ATOM 208 CA LYS A 14 8.439 4.676 5.246 1.00 0.00 C ATOM 209 C LYS A 14 7.110 4.848 5.990 1.00 0.00 C ATOM 210 O LYS A 14 6.373 3.902 6.188 1.00 0.00 O ATOM 211 CB LYS A 14 9.580 4.567 6.257 1.00 0.00 C ATOM 212 CG LYS A 14 9.424 3.281 7.070 1.00 0.00 C ATOM 213 CD LYS A 14 10.636 3.105 7.996 1.00 0.00 C ATOM 214 CE LYS A 14 10.551 4.077 9.182 1.00 0.00 C ATOM 215 NZ LYS A 14 11.512 3.648 10.239 1.00 0.00 N ATOM 0 H LYS A 14 9.522 6.393 4.602 1.00 0.00 H new ATOM 0 HA LYS A 14 8.394 3.773 4.637 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.539 4.568 5.739 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.575 5.432 6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.507 3.320 7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.337 2.425 6.401 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.676 2.079 8.361 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.556 3.281 7.439 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.782 5.091 8.854 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.537 4.094 9.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.458 4.304 11.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.272 2.688 10.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.478 3.653 9.853 1.00 0.00 H new ATOM 229 N GLU A 15 6.802 6.046 6.410 1.00 0.00 N ATOM 230 CA GLU A 15 5.525 6.271 7.145 1.00 0.00 C ATOM 231 C GLU A 15 4.342 5.897 6.244 1.00 0.00 C ATOM 232 O GLU A 15 3.436 5.195 6.653 1.00 0.00 O ATOM 233 CB GLU A 15 5.421 7.750 7.517 1.00 0.00 C ATOM 234 CG GLU A 15 6.553 8.128 8.475 1.00 0.00 C ATOM 235 CD GLU A 15 6.383 7.378 9.796 1.00 0.00 C ATOM 236 OE1 GLU A 15 5.285 6.916 10.054 1.00 0.00 O ATOM 237 OE2 GLU A 15 7.356 7.277 10.526 1.00 0.00 O ATOM 0 H GLU A 15 7.379 6.877 6.276 1.00 0.00 H new ATOM 0 HA GLU A 15 5.507 5.656 8.045 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.473 8.364 6.618 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.456 7.949 7.984 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.517 7.884 8.029 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.548 9.203 8.653 1.00 0.00 H new ATOM 244 N SER A 16 4.340 6.358 5.023 1.00 0.00 N ATOM 245 CA SER A 16 3.216 6.028 4.101 1.00 0.00 C ATOM 246 C SER A 16 3.245 4.531 3.781 1.00 0.00 C ATOM 247 O SER A 16 2.223 3.876 3.712 1.00 0.00 O ATOM 248 CB SER A 16 3.379 6.821 2.809 1.00 0.00 C ATOM 249 OG SER A 16 4.627 6.491 2.220 1.00 0.00 O ATOM 0 H SER A 16 5.069 6.949 4.624 1.00 0.00 H new ATOM 0 HA SER A 16 2.267 6.283 4.573 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.565 6.592 2.121 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.331 7.890 3.015 1.00 0.00 H new ATOM 0 HG SER A 16 5.265 6.244 2.922 1.00 0.00 H new ATOM 255 N VAL A 17 4.414 3.988 3.587 1.00 0.00 N ATOM 256 CA VAL A 17 4.527 2.538 3.272 1.00 0.00 C ATOM 257 C VAL A 17 4.006 1.722 4.458 1.00 0.00 C ATOM 258 O VAL A 17 3.297 0.750 4.291 1.00 0.00 O ATOM 259 CB VAL A 17 5.996 2.197 3.010 1.00 0.00 C ATOM 260 CG1 VAL A 17 6.172 0.680 2.905 1.00 0.00 C ATOM 261 CG2 VAL A 17 6.451 2.857 1.704 1.00 0.00 C ATOM 0 H VAL A 17 5.301 4.490 3.634 1.00 0.00 H new ATOM 0 HA VAL A 17 3.937 2.301 2.387 1.00 0.00 H new ATOM 0 HB VAL A 17 6.600 2.569 3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.220 0.447 2.719 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.857 0.212 3.837 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.564 0.299 2.084 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.497 2.614 1.519 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.841 2.489 0.879 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.339 3.938 1.784 1.00 0.00 H new ATOM 271 N GLN A 18 4.362 2.102 5.652 1.00 0.00 N ATOM 272 CA GLN A 18 3.894 1.342 6.844 1.00 0.00 C ATOM 273 C GLN A 18 2.363 1.340 6.885 1.00 0.00 C ATOM 274 O GLN A 18 1.737 0.311 7.054 1.00 0.00 O ATOM 275 CB GLN A 18 4.432 2.021 8.102 1.00 0.00 C ATOM 276 CG GLN A 18 4.050 1.203 9.336 1.00 0.00 C ATOM 277 CD GLN A 18 4.712 1.809 10.576 1.00 0.00 C ATOM 278 OE1 GLN A 18 5.618 2.611 10.466 1.00 0.00 O ATOM 279 NE2 GLN A 18 4.298 1.453 11.763 1.00 0.00 N ATOM 0 H GLN A 18 4.957 2.906 5.855 1.00 0.00 H new ATOM 0 HA GLN A 18 4.253 0.314 6.790 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.516 2.117 8.039 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.027 3.030 8.183 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.967 1.193 9.457 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.367 0.167 9.211 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.537 0.780 11.857 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.735 1.848 12.595 1.00 0.00 H new ATOM 288 N ILE A 19 1.752 2.484 6.737 1.00 0.00 N ATOM 289 CA ILE A 19 0.262 2.544 6.771 1.00 0.00 C ATOM 290 C ILE A 19 -0.316 1.787 5.566 1.00 0.00 C ATOM 291 O ILE A 19 -1.255 1.017 5.686 1.00 0.00 O ATOM 292 CB ILE A 19 -0.169 4.013 6.711 1.00 0.00 C ATOM 293 CG1 ILE A 19 0.260 4.725 7.997 1.00 0.00 C ATOM 294 CG2 ILE A 19 -1.687 4.100 6.565 1.00 0.00 C ATOM 295 CD1 ILE A 19 0.097 6.238 7.824 1.00 0.00 C ATOM 0 H ILE A 19 2.219 3.379 6.594 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.107 2.083 7.687 1.00 0.00 H new ATOM 0 HB ILE A 19 0.304 4.491 5.853 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.343 4.377 8.836 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.298 4.485 8.229 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.989 5.146 6.523 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.994 3.596 5.648 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.163 3.619 7.420 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.403 6.744 8.740 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.719 6.579 6.996 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.947 6.470 7.613 1.00 0.00 H new ATOM 307 N LEU A 20 0.241 2.004 4.406 1.00 0.00 N ATOM 308 CA LEU A 20 -0.263 1.315 3.186 1.00 0.00 C ATOM 309 C LEU A 20 -0.068 -0.197 3.329 1.00 0.00 C ATOM 310 O LEU A 20 -0.926 -0.986 2.977 1.00 0.00 O ATOM 311 CB LEU A 20 0.522 1.831 1.972 1.00 0.00 C ATOM 312 CG LEU A 20 -0.019 3.206 1.523 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.070 3.961 0.750 1.00 0.00 C ATOM 314 CD2 LEU A 20 -1.228 3.017 0.598 1.00 0.00 C ATOM 0 H LEU A 20 1.029 2.633 4.251 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.325 1.520 3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.579 1.914 2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.445 1.118 1.152 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.314 3.771 2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.686 4.931 0.434 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.938 4.106 1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.361 3.383 -0.127 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.603 3.992 0.286 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.928 2.445 -0.280 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.013 2.479 1.130 1.00 0.00 H new ATOM 326 N ARG A 21 1.055 -0.603 3.842 1.00 0.00 N ATOM 327 CA ARG A 21 1.326 -2.054 4.014 1.00 0.00 C ATOM 328 C ARG A 21 0.295 -2.653 4.975 1.00 0.00 C ATOM 329 O ARG A 21 -0.173 -3.761 4.791 1.00 0.00 O ATOM 330 CB ARG A 21 2.737 -2.234 4.576 1.00 0.00 C ATOM 331 CG ARG A 21 3.062 -3.724 4.680 1.00 0.00 C ATOM 332 CD ARG A 21 4.507 -3.907 5.158 1.00 0.00 C ATOM 333 NE ARG A 21 5.441 -3.431 4.098 1.00 0.00 N ATOM 334 CZ ARG A 21 6.735 -3.498 4.277 1.00 0.00 C ATOM 335 NH1 ARG A 21 7.223 -3.992 5.381 1.00 0.00 N ATOM 336 NH2 ARG A 21 7.541 -3.075 3.341 1.00 0.00 N ATOM 0 H ARG A 21 1.805 0.014 4.153 1.00 0.00 H new ATOM 0 HA ARG A 21 1.253 -2.565 3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.462 -1.738 3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.811 -1.766 5.558 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.375 -4.208 5.374 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.926 -4.204 3.711 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.671 -3.349 6.080 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.698 -4.956 5.382 1.00 0.00 H new ATOM 0 HE ARG A 21 5.069 -3.051 3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.595 -4.329 6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.233 -4.042 5.515 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.161 -2.694 2.474 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.551 -3.125 3.476 1.00 0.00 H new ATOM 350 N ASP A 22 -0.052 -1.932 6.005 1.00 0.00 N ATOM 351 CA ASP A 22 -1.046 -2.454 6.987 1.00 0.00 C ATOM 352 C ASP A 22 -2.346 -2.811 6.264 1.00 0.00 C ATOM 353 O ASP A 22 -2.900 -3.877 6.455 1.00 0.00 O ATOM 354 CB ASP A 22 -1.325 -1.373 8.028 1.00 0.00 C ATOM 355 CG ASP A 22 -2.102 -1.971 9.201 1.00 0.00 C ATOM 356 OD1 ASP A 22 -1.651 -2.968 9.741 1.00 0.00 O ATOM 357 OD2 ASP A 22 -3.136 -1.421 9.538 1.00 0.00 O ATOM 0 H ASP A 22 0.311 -1.001 6.210 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.650 -3.346 7.473 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.387 -0.945 8.382 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.896 -0.561 7.578 1.00 0.00 H new ATOM 362 N TRP A 23 -2.836 -1.937 5.432 1.00 0.00 N ATOM 363 CA TRP A 23 -4.094 -2.244 4.696 1.00 0.00 C ATOM 364 C TRP A 23 -3.890 -3.491 3.837 1.00 0.00 C ATOM 365 O TRP A 23 -4.745 -4.352 3.756 1.00 0.00 O ATOM 366 CB TRP A 23 -4.456 -1.055 3.806 1.00 0.00 C ATOM 367 CG TRP A 23 -5.065 0.025 4.638 1.00 0.00 C ATOM 368 CD1 TRP A 23 -4.433 1.146 5.046 1.00 0.00 C ATOM 369 CD2 TRP A 23 -6.415 0.095 5.170 1.00 0.00 C ATOM 370 NE1 TRP A 23 -5.317 1.909 5.786 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.550 1.301 5.892 1.00 0.00 C ATOM 372 CE3 TRP A 23 -7.525 -0.764 5.095 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -7.746 1.646 6.516 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -8.731 -0.421 5.724 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.843 0.782 6.433 1.00 0.00 C ATOM 0 H TRP A 23 -2.423 -1.027 5.230 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.902 -2.427 5.405 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.565 -0.681 3.301 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.154 -1.368 3.030 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.407 1.404 4.830 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.086 2.811 6.202 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.449 -1.693 4.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.826 2.575 7.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.578 -1.088 5.661 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.774 1.042 6.914 1.00 0.00 H new ATOM 386 N LEU A 24 -2.762 -3.597 3.199 1.00 0.00 N ATOM 387 CA LEU A 24 -2.495 -4.788 2.351 1.00 0.00 C ATOM 388 C LEU A 24 -2.473 -6.033 3.239 1.00 0.00 C ATOM 389 O LEU A 24 -2.972 -7.081 2.878 1.00 0.00 O ATOM 390 CB LEU A 24 -1.136 -4.619 1.669 1.00 0.00 C ATOM 391 CG LEU A 24 -0.827 -5.833 0.782 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.892 -5.979 -0.317 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.558 -5.646 0.152 1.00 0.00 C ATOM 0 H LEU A 24 -2.010 -2.908 3.228 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.272 -4.893 1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.135 -3.711 1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.356 -4.503 2.422 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.837 -6.739 1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.658 -6.844 -0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.872 -6.115 0.141 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.902 -5.081 -0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.789 -6.503 -0.481 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.564 -4.738 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.308 -5.564 0.939 1.00 0.00 H new ATOM 405 N TYR A 25 -1.879 -5.919 4.392 1.00 0.00 N ATOM 406 CA TYR A 25 -1.791 -7.081 5.317 1.00 0.00 C ATOM 407 C TYR A 25 -3.203 -7.551 5.693 1.00 0.00 C ATOM 408 O TYR A 25 -3.486 -8.733 5.732 1.00 0.00 O ATOM 409 CB TYR A 25 -1.024 -6.649 6.579 1.00 0.00 C ATOM 410 CG TYR A 25 0.466 -6.853 6.384 1.00 0.00 C ATOM 411 CD1 TYR A 25 1.068 -6.555 5.155 1.00 0.00 C ATOM 412 CD2 TYR A 25 1.241 -7.350 7.440 1.00 0.00 C ATOM 413 CE1 TYR A 25 2.442 -6.755 4.984 1.00 0.00 C ATOM 414 CE2 TYR A 25 2.614 -7.547 7.268 1.00 0.00 C ATOM 415 CZ TYR A 25 3.216 -7.250 6.039 1.00 0.00 C ATOM 416 OH TYR A 25 4.568 -7.449 5.868 1.00 0.00 O ATOM 0 H TYR A 25 -1.446 -5.062 4.737 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.267 -7.905 4.833 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.229 -5.601 6.797 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.368 -7.226 7.437 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.472 -6.171 4.340 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.777 -7.581 8.388 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.906 -6.527 4.036 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.211 -7.928 8.083 1.00 0.00 H new ATOM 0 HH TYR A 25 4.955 -7.796 6.699 1.00 0.00 H new ATOM 426 N GLU A 26 -4.084 -6.635 5.976 1.00 0.00 N ATOM 427 CA GLU A 26 -5.470 -7.025 6.353 1.00 0.00 C ATOM 428 C GLU A 26 -6.170 -7.654 5.147 1.00 0.00 C ATOM 429 O GLU A 26 -6.924 -8.599 5.274 1.00 0.00 O ATOM 430 CB GLU A 26 -6.234 -5.777 6.790 1.00 0.00 C ATOM 431 CG GLU A 26 -5.613 -5.210 8.069 1.00 0.00 C ATOM 432 CD GLU A 26 -5.830 -6.190 9.223 1.00 0.00 C ATOM 433 OE1 GLU A 26 -6.718 -7.017 9.110 1.00 0.00 O ATOM 434 OE2 GLU A 26 -5.108 -6.092 10.202 1.00 0.00 O ATOM 0 H GLU A 26 -3.904 -5.631 5.963 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.441 -7.747 7.169 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.208 -5.028 5.999 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.282 -6.023 6.962 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.547 -5.036 7.922 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.063 -4.246 8.307 1.00 0.00 H new ATOM 441 N HIS A 27 -5.924 -7.134 3.976 1.00 0.00 N ATOM 442 CA HIS A 27 -6.567 -7.689 2.752 1.00 0.00 C ATOM 443 C HIS A 27 -5.645 -8.752 2.147 1.00 0.00 C ATOM 444 O HIS A 27 -5.801 -9.155 1.013 1.00 0.00 O ATOM 445 CB HIS A 27 -6.787 -6.552 1.751 1.00 0.00 C ATOM 446 CG HIS A 27 -7.762 -5.559 2.329 1.00 0.00 C ATOM 447 ND1 HIS A 27 -9.070 -5.902 2.632 1.00 0.00 N ATOM 448 CD2 HIS A 27 -7.634 -4.234 2.667 1.00 0.00 C ATOM 449 CE1 HIS A 27 -9.672 -4.804 3.127 1.00 0.00 C ATOM 450 NE2 HIS A 27 -8.842 -3.759 3.171 1.00 0.00 N ATOM 0 H HIS A 27 -5.301 -6.343 3.814 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.527 -8.143 2.997 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.840 -6.061 1.528 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.170 -6.949 0.811 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.733 -3.649 2.558 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.702 -4.772 3.450 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.048 -2.817 3.502 1.00 0.00 H new ATOM 458 N ARG A 28 -4.676 -9.198 2.903 1.00 0.00 N ATOM 459 CA ARG A 28 -3.725 -10.226 2.390 1.00 0.00 C ATOM 460 C ARG A 28 -4.484 -11.481 1.963 1.00 0.00 C ATOM 461 O ARG A 28 -5.487 -11.834 2.543 1.00 0.00 O ATOM 462 CB ARG A 28 -2.727 -10.594 3.489 1.00 0.00 C ATOM 463 CG ARG A 28 -1.693 -11.589 2.946 1.00 0.00 C ATOM 464 CD ARG A 28 -0.641 -11.877 4.023 1.00 0.00 C ATOM 465 NE ARG A 28 0.139 -10.637 4.297 1.00 0.00 N ATOM 466 CZ ARG A 28 0.893 -10.550 5.362 1.00 0.00 C ATOM 467 NH1 ARG A 28 0.988 -11.557 6.184 1.00 0.00 N ATOM 468 NH2 ARG A 28 1.557 -9.450 5.600 1.00 0.00 N ATOM 0 H ARG A 28 -4.502 -8.891 3.860 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.195 -9.816 1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.225 -9.697 3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.253 -11.030 4.338 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.186 -12.515 2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.214 -11.182 2.055 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.125 -12.225 4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.026 -12.674 3.692 1.00 0.00 H new ATOM 0 HE ARG A 28 0.084 -9.851 3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.473 -12.418 5.998 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.577 -11.485 7.013 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.486 -8.662 4.956 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.146 -9.379 6.430 1.00 0.00 H new ATOM 482 N TYR A 29 -3.998 -12.151 0.946 1.00 0.00 N ATOM 483 CA TYR A 29 -4.664 -13.399 0.457 1.00 0.00 C ATOM 484 C TYR A 29 -6.003 -13.047 -0.190 1.00 0.00 C ATOM 485 O TYR A 29 -6.231 -13.308 -1.356 1.00 0.00 O ATOM 486 CB TYR A 29 -4.903 -14.370 1.626 1.00 0.00 C ATOM 487 CG TYR A 29 -5.098 -15.768 1.092 1.00 0.00 C ATOM 488 CD1 TYR A 29 -6.378 -16.212 0.735 1.00 0.00 C ATOM 489 CD2 TYR A 29 -3.998 -16.621 0.955 1.00 0.00 C ATOM 490 CE1 TYR A 29 -6.555 -17.510 0.242 1.00 0.00 C ATOM 491 CE2 TYR A 29 -4.174 -17.918 0.463 1.00 0.00 C ATOM 492 CZ TYR A 29 -5.453 -18.363 0.106 1.00 0.00 C ATOM 493 OH TYR A 29 -5.628 -19.642 -0.379 1.00 0.00 O ATOM 0 H TYR A 29 -3.160 -11.884 0.429 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.015 -13.878 -0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.055 -14.346 2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -5.780 -14.061 2.195 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -7.227 -15.553 0.840 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.012 -16.277 1.230 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.541 -17.853 -0.033 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.324 -18.576 0.358 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.763 -20.101 -0.411 1.00 0.00 H new ATOM 503 N ASN A 30 -6.894 -12.469 0.561 1.00 0.00 N ATOM 504 CA ASN A 30 -8.226 -12.111 0.008 1.00 0.00 C ATOM 505 C ASN A 30 -8.055 -11.085 -1.117 1.00 0.00 C ATOM 506 O ASN A 30 -8.687 -11.172 -2.150 1.00 0.00 O ATOM 507 CB ASN A 30 -9.065 -11.498 1.127 1.00 0.00 C ATOM 508 CG ASN A 30 -9.169 -12.482 2.291 1.00 0.00 C ATOM 509 OD1 ASN A 30 -9.372 -13.663 2.089 1.00 0.00 O ATOM 510 ND2 ASN A 30 -9.038 -12.042 3.514 1.00 0.00 N ATOM 0 H ASN A 30 -6.755 -12.227 1.542 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.717 -13.000 -0.389 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.612 -10.566 1.465 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.060 -11.252 0.756 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.106 -12.690 4.299 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.868 -11.051 3.684 1.00 0.00 H new ATOM 517 N ALA A 31 -7.195 -10.121 -0.922 1.00 0.00 N ATOM 518 CA ALA A 31 -6.961 -9.080 -1.967 1.00 0.00 C ATOM 519 C ALA A 31 -8.295 -8.520 -2.487 1.00 0.00 C ATOM 520 O ALA A 31 -8.995 -9.151 -3.258 1.00 0.00 O ATOM 521 CB ALA A 31 -6.167 -9.687 -3.125 1.00 0.00 C ATOM 0 H ALA A 31 -6.639 -10.009 -0.075 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.394 -8.262 -1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.997 -8.927 -3.887 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.209 -10.053 -2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.729 -10.515 -3.557 1.00 0.00 H new ATOM 527 N TYR A 32 -8.645 -7.326 -2.081 1.00 0.00 N ATOM 528 CA TYR A 32 -9.918 -6.711 -2.554 1.00 0.00 C ATOM 529 C TYR A 32 -9.889 -5.208 -2.258 1.00 0.00 C ATOM 530 O TYR A 32 -10.571 -4.731 -1.371 1.00 0.00 O ATOM 531 CB TYR A 32 -11.106 -7.359 -1.823 1.00 0.00 C ATOM 532 CG TYR A 32 -11.495 -8.645 -2.517 1.00 0.00 C ATOM 533 CD1 TYR A 32 -12.168 -8.600 -3.742 1.00 0.00 C ATOM 534 CD2 TYR A 32 -11.183 -9.877 -1.935 1.00 0.00 C ATOM 535 CE1 TYR A 32 -12.529 -9.789 -4.386 1.00 0.00 C ATOM 536 CE2 TYR A 32 -11.543 -11.068 -2.577 1.00 0.00 C ATOM 537 CZ TYR A 32 -12.216 -11.023 -3.804 1.00 0.00 C ATOM 538 OH TYR A 32 -12.570 -12.195 -4.439 1.00 0.00 O ATOM 0 H TYR A 32 -8.100 -6.750 -1.440 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.027 -6.871 -3.627 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.840 -7.561 -0.785 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -11.953 -6.673 -1.807 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -12.409 -7.648 -4.191 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -10.663 -9.910 -0.989 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -13.049 -9.754 -5.332 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -11.302 -12.020 -2.127 1.00 0.00 H new ATOM 0 HH TYR A 32 -12.277 -12.960 -3.901 1.00 0.00 H new ATOM 548 N PRO A 33 -9.109 -4.470 -3.003 1.00 0.00 N ATOM 549 CA PRO A 33 -8.984 -2.990 -2.831 1.00 0.00 C ATOM 550 C PRO A 33 -10.320 -2.264 -3.037 1.00 0.00 C ATOM 551 O PRO A 33 -11.159 -2.690 -3.805 1.00 0.00 O ATOM 552 CB PRO A 33 -7.961 -2.579 -3.908 1.00 0.00 C ATOM 553 CG PRO A 33 -7.231 -3.839 -4.252 1.00 0.00 C ATOM 554 CD PRO A 33 -8.246 -4.963 -4.085 1.00 0.00 C ATOM 0 HA PRO A 33 -8.674 -2.724 -1.820 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.457 -2.159 -4.783 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -7.278 -1.817 -3.533 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.850 -3.804 -5.273 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -6.373 -3.986 -3.596 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.809 -5.138 -5.002 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.765 -5.905 -3.821 1.00 0.00 H new ATOM 562 N SER A 34 -10.522 -1.168 -2.352 1.00 0.00 N ATOM 563 CA SER A 34 -11.800 -0.413 -2.504 1.00 0.00 C ATOM 564 C SER A 34 -11.543 1.086 -2.320 1.00 0.00 C ATOM 565 O SER A 34 -10.594 1.496 -1.677 1.00 0.00 O ATOM 566 CB SER A 34 -12.806 -0.891 -1.454 1.00 0.00 C ATOM 567 OG SER A 34 -13.994 -0.115 -1.556 1.00 0.00 O ATOM 0 H SER A 34 -9.856 -0.764 -1.694 1.00 0.00 H new ATOM 0 HA SER A 34 -12.203 -0.589 -3.501 1.00 0.00 H new ATOM 0 HB2 SER A 34 -13.033 -1.946 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.380 -0.796 -0.455 1.00 0.00 H new ATOM 0 HG SER A 34 -14.642 -0.419 -0.886 1.00 0.00 H new ATOM 573 N GLU A 35 -12.383 1.904 -2.891 1.00 0.00 N ATOM 574 CA GLU A 35 -12.206 3.378 -2.770 1.00 0.00 C ATOM 575 C GLU A 35 -12.179 3.778 -1.292 1.00 0.00 C ATOM 576 O GLU A 35 -11.664 4.817 -0.931 1.00 0.00 O ATOM 577 CB GLU A 35 -13.381 4.069 -3.461 1.00 0.00 C ATOM 578 CG GLU A 35 -13.173 5.584 -3.440 1.00 0.00 C ATOM 579 CD GLU A 35 -14.317 6.267 -4.193 1.00 0.00 C ATOM 580 OE1 GLU A 35 -14.556 5.895 -5.331 1.00 0.00 O ATOM 581 OE2 GLU A 35 -14.935 7.149 -3.621 1.00 0.00 O ATOM 0 H GLU A 35 -13.191 1.612 -3.441 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.267 3.676 -3.236 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.468 3.718 -4.489 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -14.313 3.813 -2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -13.136 5.942 -2.411 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -12.218 5.837 -3.901 1.00 0.00 H new ATOM 588 N GLN A 36 -12.730 2.964 -0.434 1.00 0.00 N ATOM 589 CA GLN A 36 -12.736 3.304 1.017 1.00 0.00 C ATOM 590 C GLN A 36 -11.296 3.441 1.519 1.00 0.00 C ATOM 591 O GLN A 36 -10.938 4.407 2.163 1.00 0.00 O ATOM 592 CB GLN A 36 -13.422 2.176 1.784 1.00 0.00 C ATOM 593 CG GLN A 36 -14.913 2.164 1.455 1.00 0.00 C ATOM 594 CD GLN A 36 -15.577 3.406 2.048 1.00 0.00 C ATOM 595 OE1 GLN A 36 -15.374 3.724 3.202 1.00 0.00 O ATOM 596 NE2 GLN A 36 -16.371 4.122 1.301 1.00 0.00 N ATOM 0 H GLN A 36 -13.176 2.079 -0.675 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.266 4.244 1.171 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -12.974 1.218 1.520 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -13.277 2.311 2.856 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -15.058 2.142 0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -15.377 1.264 1.857 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -16.540 3.853 0.332 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -16.823 4.951 1.686 1.00 0.00 H new ATOM 605 N GLU A 37 -10.469 2.479 1.225 1.00 0.00 N ATOM 606 CA GLU A 37 -9.054 2.545 1.676 1.00 0.00 C ATOM 607 C GLU A 37 -8.335 3.670 0.934 1.00 0.00 C ATOM 608 O GLU A 37 -7.535 4.390 1.500 1.00 0.00 O ATOM 609 CB GLU A 37 -8.369 1.209 1.377 1.00 0.00 C ATOM 610 CG GLU A 37 -8.845 0.126 2.357 1.00 0.00 C ATOM 611 CD GLU A 37 -10.203 -0.425 1.918 1.00 0.00 C ATOM 612 OE1 GLU A 37 -10.753 0.096 0.966 1.00 0.00 O ATOM 613 OE2 GLU A 37 -10.665 -1.370 2.539 1.00 0.00 O ATOM 0 H GLU A 37 -10.714 1.646 0.689 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.017 2.742 2.748 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.588 0.903 0.354 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -7.288 1.324 1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.114 -0.681 2.401 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.921 0.542 3.361 1.00 0.00 H new ATOM 620 N LYS A 38 -8.607 3.823 -0.329 1.00 0.00 N ATOM 621 CA LYS A 38 -7.929 4.892 -1.110 1.00 0.00 C ATOM 622 C LYS A 38 -8.314 6.263 -0.541 1.00 0.00 C ATOM 623 O LYS A 38 -7.494 7.153 -0.432 1.00 0.00 O ATOM 624 CB LYS A 38 -8.374 4.801 -2.566 1.00 0.00 C ATOM 625 CG LYS A 38 -8.078 3.400 -3.120 1.00 0.00 C ATOM 626 CD LYS A 38 -6.567 3.144 -3.167 1.00 0.00 C ATOM 627 CE LYS A 38 -6.273 1.971 -4.108 1.00 0.00 C ATOM 628 NZ LYS A 38 -6.931 0.739 -3.587 1.00 0.00 N ATOM 0 H LYS A 38 -9.270 3.254 -0.855 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.848 4.767 -1.047 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.440 5.013 -2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.856 5.553 -3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.560 2.647 -2.496 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.500 3.302 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.047 4.038 -3.511 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.194 2.923 -2.167 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -6.638 2.195 -5.110 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.197 1.816 -4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.236 -0.033 -3.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.306 0.922 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.710 0.467 -4.220 1.00 0.00 H new ATOM 642 N ALA A 39 -9.559 6.442 -0.186 1.00 0.00 N ATOM 643 CA ALA A 39 -10.001 7.754 0.368 1.00 0.00 C ATOM 644 C ALA A 39 -9.245 8.055 1.670 1.00 0.00 C ATOM 645 O ALA A 39 -8.637 9.098 1.822 1.00 0.00 O ATOM 646 CB ALA A 39 -11.501 7.686 0.656 1.00 0.00 C ATOM 0 H ALA A 39 -10.290 5.734 -0.256 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.792 8.544 -0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.837 8.640 1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.040 7.475 -0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.697 6.895 1.379 1.00 0.00 H new ATOM 652 N LEU A 40 -9.277 7.146 2.606 1.00 0.00 N ATOM 653 CA LEU A 40 -8.562 7.365 3.896 1.00 0.00 C ATOM 654 C LEU A 40 -7.052 7.435 3.638 1.00 0.00 C ATOM 655 O LEU A 40 -6.347 8.235 4.221 1.00 0.00 O ATOM 656 CB LEU A 40 -8.884 6.206 4.854 1.00 0.00 C ATOM 657 CG LEU A 40 -10.179 6.498 5.621 1.00 0.00 C ATOM 658 CD1 LEU A 40 -11.335 6.683 4.637 1.00 0.00 C ATOM 659 CD2 LEU A 40 -10.487 5.325 6.555 1.00 0.00 C ATOM 0 H LEU A 40 -9.770 6.256 2.532 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.887 8.303 4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.987 5.278 4.292 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.061 6.065 5.555 1.00 0.00 H new ATOM 0 HG LEU A 40 -10.056 7.411 6.204 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -12.252 6.890 5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -11.116 7.517 3.971 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -11.462 5.774 4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -11.407 5.528 7.103 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.607 4.414 5.968 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -9.666 5.196 7.260 1.00 0.00 H new ATOM 671 N LEU A 41 -6.553 6.597 2.776 1.00 0.00 N ATOM 672 CA LEU A 41 -5.094 6.604 2.484 1.00 0.00 C ATOM 673 C LEU A 41 -4.696 7.953 1.879 1.00 0.00 C ATOM 674 O LEU A 41 -3.665 8.510 2.201 1.00 0.00 O ATOM 675 CB LEU A 41 -4.787 5.483 1.484 1.00 0.00 C ATOM 676 CG LEU A 41 -4.726 4.128 2.209 1.00 0.00 C ATOM 677 CD1 LEU A 41 -4.831 2.997 1.179 1.00 0.00 C ATOM 678 CD2 LEU A 41 -3.402 3.992 2.989 1.00 0.00 C ATOM 0 H LEU A 41 -7.095 5.905 2.259 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.531 6.447 3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.554 5.456 0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.838 5.680 0.985 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.555 4.067 2.914 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.788 2.035 1.689 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.776 3.081 0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.004 3.070 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.376 3.027 3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.563 4.061 2.297 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.330 4.791 3.726 1.00 0.00 H new ATOM 690 N SER A 42 -5.497 8.473 0.996 1.00 0.00 N ATOM 691 CA SER A 42 -5.155 9.776 0.369 1.00 0.00 C ATOM 692 C SER A 42 -5.095 10.864 1.444 1.00 0.00 C ATOM 693 O SER A 42 -4.241 11.730 1.418 1.00 0.00 O ATOM 694 CB SER A 42 -6.224 10.126 -0.659 1.00 0.00 C ATOM 695 OG SER A 42 -7.484 10.201 -0.008 1.00 0.00 O ATOM 0 H SER A 42 -6.372 8.053 0.682 1.00 0.00 H new ATOM 0 HA SER A 42 -4.184 9.707 -0.120 1.00 0.00 H new ATOM 0 HB2 SER A 42 -5.990 11.077 -1.137 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.251 9.372 -1.446 1.00 0.00 H new ATOM 0 HG SER A 42 -7.509 9.559 0.732 1.00 0.00 H new ATOM 701 N GLN A 43 -5.995 10.827 2.391 1.00 0.00 N ATOM 702 CA GLN A 43 -5.987 11.858 3.470 1.00 0.00 C ATOM 703 C GLN A 43 -4.880 11.535 4.475 1.00 0.00 C ATOM 704 O GLN A 43 -4.126 12.397 4.883 1.00 0.00 O ATOM 705 CB GLN A 43 -7.339 11.852 4.183 1.00 0.00 C ATOM 706 CG GLN A 43 -7.383 12.987 5.211 1.00 0.00 C ATOM 707 CD GLN A 43 -8.727 12.969 5.937 1.00 0.00 C ATOM 708 OE1 GLN A 43 -9.204 11.925 6.334 1.00 0.00 O ATOM 709 NE2 GLN A 43 -9.362 14.092 6.132 1.00 0.00 N ATOM 0 H GLN A 43 -6.734 10.128 2.464 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.807 12.841 3.035 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.144 11.973 3.458 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.496 10.894 4.678 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.570 12.874 5.928 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.239 13.947 4.715 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.962 14.969 5.799 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.259 14.093 6.618 1.00 0.00 H new ATOM 718 N GLN A 44 -4.781 10.298 4.881 1.00 0.00 N ATOM 719 CA GLN A 44 -3.730 9.914 5.863 1.00 0.00 C ATOM 720 C GLN A 44 -2.350 10.082 5.231 1.00 0.00 C ATOM 721 O GLN A 44 -1.421 10.543 5.866 1.00 0.00 O ATOM 722 CB GLN A 44 -3.921 8.452 6.266 1.00 0.00 C ATOM 723 CG GLN A 44 -5.185 8.311 7.115 1.00 0.00 C ATOM 724 CD GLN A 44 -5.412 6.835 7.450 1.00 0.00 C ATOM 725 OE1 GLN A 44 -5.614 6.024 6.569 1.00 0.00 O ATOM 726 NE2 GLN A 44 -5.386 6.451 8.697 1.00 0.00 N ATOM 0 H GLN A 44 -5.385 9.536 4.573 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.809 10.553 6.742 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.997 7.827 5.376 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.054 8.103 6.827 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.087 8.892 8.032 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.045 8.709 6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.216 7.132 9.437 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.535 5.470 8.932 1.00 0.00 H new ATOM 735 N THR A 45 -2.209 9.711 3.982 1.00 0.00 N ATOM 736 CA THR A 45 -0.892 9.837 3.292 1.00 0.00 C ATOM 737 C THR A 45 -0.965 10.978 2.279 1.00 0.00 C ATOM 738 O THR A 45 -1.876 11.060 1.478 1.00 0.00 O ATOM 739 CB THR A 45 -0.563 8.519 2.585 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.398 8.362 1.445 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.799 7.359 3.555 1.00 0.00 C ATOM 0 H THR A 45 -2.958 9.323 3.408 1.00 0.00 H new ATOM 0 HA THR A 45 -0.108 10.054 4.018 1.00 0.00 H new ATOM 0 HB THR A 45 0.479 8.527 2.265 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.237 8.848 1.585 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.567 6.417 3.059 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.156 7.478 4.427 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.842 7.355 3.871 1.00 0.00 H new ATOM 749 N HIS A 46 -0.015 11.864 2.325 1.00 0.00 N ATOM 750 CA HIS A 46 -0.005 13.021 1.388 1.00 0.00 C ATOM 751 C HIS A 46 0.330 12.532 -0.024 1.00 0.00 C ATOM 752 O HIS A 46 1.104 13.149 -0.733 1.00 0.00 O ATOM 753 CB HIS A 46 1.056 14.018 1.857 1.00 0.00 C ATOM 754 CG HIS A 46 0.671 14.553 3.211 1.00 0.00 C ATOM 755 ND1 HIS A 46 1.531 15.326 3.974 1.00 0.00 N ATOM 756 CD2 HIS A 46 -0.479 14.430 3.952 1.00 0.00 C ATOM 757 CE1 HIS A 46 0.890 15.635 5.118 1.00 0.00 C ATOM 758 NE2 HIS A 46 -0.338 15.113 5.154 1.00 0.00 N ATOM 0 H HIS A 46 0.766 11.837 2.980 1.00 0.00 H new ATOM 0 HA HIS A 46 -0.983 13.501 1.373 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.030 13.532 1.909 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.145 14.836 1.142 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -1.360 13.885 3.647 1.00 0.00 H new ATOM 0 HE1 HIS A 46 1.318 16.232 5.910 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -1.025 15.197 5.903 1.00 0.00 H new ATOM 766 N LEU A 47 -0.246 11.426 -0.434 1.00 0.00 N ATOM 767 CA LEU A 47 0.029 10.875 -1.797 1.00 0.00 C ATOM 768 C LEU A 47 -1.242 10.939 -2.643 1.00 0.00 C ATOM 769 O LEU A 47 -2.344 10.845 -2.140 1.00 0.00 O ATOM 770 CB LEU A 47 0.483 9.423 -1.669 1.00 0.00 C ATOM 771 CG LEU A 47 1.731 9.350 -0.780 1.00 0.00 C ATOM 772 CD1 LEU A 47 2.134 7.885 -0.602 1.00 0.00 C ATOM 773 CD2 LEU A 47 2.889 10.133 -1.428 1.00 0.00 C ATOM 0 H LEU A 47 -0.901 10.878 0.124 1.00 0.00 H new ATOM 0 HA LEU A 47 0.811 11.464 -2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.316 8.818 -1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.702 9.012 -2.654 1.00 0.00 H new ATOM 0 HG LEU A 47 1.510 9.792 0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.021 7.826 0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.317 7.337 -0.132 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.352 7.447 -1.576 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.770 10.075 -0.789 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.119 9.703 -2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.599 11.176 -1.551 1.00 0.00 H new ATOM 785 N SER A 48 -1.090 11.116 -3.924 1.00 0.00 N ATOM 786 CA SER A 48 -2.276 11.209 -4.815 1.00 0.00 C ATOM 787 C SER A 48 -2.993 9.857 -4.905 1.00 0.00 C ATOM 788 O SER A 48 -2.434 8.817 -4.614 1.00 0.00 O ATOM 789 CB SER A 48 -1.816 11.629 -6.208 1.00 0.00 C ATOM 790 OG SER A 48 -2.910 11.545 -7.115 1.00 0.00 O ATOM 0 H SER A 48 -0.189 11.201 -4.394 1.00 0.00 H new ATOM 0 HA SER A 48 -2.970 11.944 -4.406 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.428 12.647 -6.183 1.00 0.00 H new ATOM 0 HB3 SER A 48 -1.002 10.986 -6.543 1.00 0.00 H new ATOM 0 HG SER A 48 -2.615 11.816 -8.009 1.00 0.00 H new ATOM 796 N THR A 49 -4.234 9.878 -5.304 1.00 0.00 N ATOM 797 CA THR A 49 -5.019 8.617 -5.423 1.00 0.00 C ATOM 798 C THR A 49 -4.371 7.687 -6.459 1.00 0.00 C ATOM 799 O THR A 49 -4.256 6.496 -6.252 1.00 0.00 O ATOM 800 CB THR A 49 -6.437 8.969 -5.875 1.00 0.00 C ATOM 801 OG1 THR A 49 -6.938 10.026 -5.066 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.343 7.748 -5.737 1.00 0.00 C ATOM 0 H THR A 49 -4.744 10.725 -5.556 1.00 0.00 H new ATOM 0 HA THR A 49 -5.042 8.108 -4.460 1.00 0.00 H new ATOM 0 HB THR A 49 -6.417 9.282 -6.919 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.846 10.256 -5.354 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.352 8.005 -6.060 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.959 6.938 -6.357 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.366 7.428 -4.695 1.00 0.00 H new ATOM 810 N LEU A 50 -3.962 8.221 -7.578 1.00 0.00 N ATOM 811 CA LEU A 50 -3.338 7.371 -8.632 1.00 0.00 C ATOM 812 C LEU A 50 -2.041 6.751 -8.096 1.00 0.00 C ATOM 813 O LEU A 50 -1.740 5.601 -8.352 1.00 0.00 O ATOM 814 CB LEU A 50 -3.033 8.237 -9.861 1.00 0.00 C ATOM 815 CG LEU A 50 -4.302 8.408 -10.702 1.00 0.00 C ATOM 816 CD1 LEU A 50 -5.379 9.104 -9.869 1.00 0.00 C ATOM 817 CD2 LEU A 50 -3.984 9.258 -11.934 1.00 0.00 C ATOM 0 H LEU A 50 -4.033 9.212 -7.808 1.00 0.00 H new ATOM 0 HA LEU A 50 -4.023 6.571 -8.912 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.659 9.212 -9.547 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.249 7.773 -10.459 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.663 7.429 -11.016 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.281 9.225 -10.469 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.606 8.501 -8.990 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.019 10.083 -9.554 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.886 9.381 -12.534 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.623 10.236 -11.618 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.217 8.763 -12.529 1.00 0.00 H new ATOM 829 N GLN A 51 -1.268 7.501 -7.363 1.00 0.00 N ATOM 830 CA GLN A 51 0.005 6.949 -6.821 1.00 0.00 C ATOM 831 C GLN A 51 -0.308 5.782 -5.882 1.00 0.00 C ATOM 832 O GLN A 51 0.364 4.769 -5.886 1.00 0.00 O ATOM 833 CB GLN A 51 0.740 8.046 -6.050 1.00 0.00 C ATOM 834 CG GLN A 51 2.052 7.491 -5.494 1.00 0.00 C ATOM 835 CD GLN A 51 2.864 8.622 -4.862 1.00 0.00 C ATOM 836 OE1 GLN A 51 3.847 8.330 -4.056 1.00 0.00 O flip ATOM 837 NE2 GLN A 51 2.600 9.784 -5.101 1.00 0.00 N flip ATOM 0 H GLN A 51 -1.462 8.471 -7.116 1.00 0.00 H new ATOM 0 HA GLN A 51 0.633 6.596 -7.639 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.941 8.893 -6.706 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.115 8.414 -5.236 1.00 0.00 H new ATOM 0 HG2 GLN A 51 1.846 6.720 -4.752 1.00 0.00 H new ATOM 0 HG3 GLN A 51 2.626 7.020 -6.292 1.00 0.00 H new ATOM 0 HE21 GLN A 51 1.831 10.013 -5.731 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.147 10.530 -4.671 1.00 0.00 H new ATOM 846 N VAL A 52 -1.321 5.920 -5.076 1.00 0.00 N ATOM 847 CA VAL A 52 -1.685 4.828 -4.134 1.00 0.00 C ATOM 848 C VAL A 52 -2.129 3.592 -4.927 1.00 0.00 C ATOM 849 O VAL A 52 -1.747 2.477 -4.628 1.00 0.00 O ATOM 850 CB VAL A 52 -2.834 5.304 -3.247 1.00 0.00 C ATOM 851 CG1 VAL A 52 -3.320 4.156 -2.364 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.354 6.458 -2.363 1.00 0.00 C ATOM 0 H VAL A 52 -1.916 6.747 -5.029 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.824 4.568 -3.518 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.655 5.644 -3.878 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.139 4.503 -1.734 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.667 3.336 -2.992 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.501 3.809 -1.735 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.174 6.797 -1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.529 6.118 -1.737 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.016 7.282 -2.992 1.00 0.00 H new ATOM 862 N CYS A 53 -2.940 3.786 -5.932 1.00 0.00 N ATOM 863 CA CYS A 53 -3.420 2.633 -6.748 1.00 0.00 C ATOM 864 C CYS A 53 -2.241 1.975 -7.476 1.00 0.00 C ATOM 865 O CYS A 53 -2.095 0.768 -7.478 1.00 0.00 O ATOM 866 CB CYS A 53 -4.452 3.145 -7.767 1.00 0.00 C ATOM 867 SG CYS A 53 -5.702 1.871 -8.067 1.00 0.00 S ATOM 0 H CYS A 53 -3.292 4.697 -6.224 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.881 1.889 -6.099 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.927 4.052 -7.393 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.955 3.407 -8.701 1.00 0.00 H new ATOM 0 HG CYS A 53 -6.572 2.311 -8.927 1.00 0.00 H new ATOM 873 N ASN A 54 -1.409 2.758 -8.103 1.00 0.00 N ATOM 874 CA ASN A 54 -0.253 2.177 -8.839 1.00 0.00 C ATOM 875 C ASN A 54 0.677 1.477 -7.844 1.00 0.00 C ATOM 876 O ASN A 54 1.188 0.403 -8.100 1.00 0.00 O ATOM 877 CB ASN A 54 0.509 3.303 -9.537 1.00 0.00 C ATOM 878 CG ASN A 54 -0.340 3.893 -10.668 1.00 0.00 C ATOM 879 OD1 ASN A 54 -1.428 3.280 -11.050 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 -0.012 4.931 -11.205 1.00 0.00 N flip ATOM 0 H ASN A 54 -1.480 3.775 -8.138 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.607 1.457 -9.577 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.762 4.082 -8.817 1.00 0.00 H new ATOM 0 HB3 ASN A 54 1.448 2.923 -9.938 1.00 0.00 H new ATOM 0 HD21 ASN A 54 0.837 5.412 -10.909 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.586 5.322 -11.952 1.00 0.00 H new ATOM 887 N TRP A 55 0.896 2.082 -6.712 1.00 0.00 N ATOM 888 CA TRP A 55 1.785 1.468 -5.687 1.00 0.00 C ATOM 889 C TRP A 55 1.149 0.186 -5.149 1.00 0.00 C ATOM 890 O TRP A 55 1.823 -0.789 -4.880 1.00 0.00 O ATOM 891 CB TRP A 55 1.987 2.456 -4.538 1.00 0.00 C ATOM 892 CG TRP A 55 2.871 1.839 -3.501 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.215 1.982 -3.436 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.498 0.980 -2.386 1.00 0.00 C ATOM 895 NE1 TRP A 55 4.688 1.271 -2.348 1.00 0.00 N ATOM 896 CE2 TRP A 55 3.667 0.632 -1.671 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.268 0.473 -1.932 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.618 -0.190 -0.543 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.214 -0.354 -0.799 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.387 -0.685 -0.106 1.00 0.00 C ATOM 0 H TRP A 55 0.495 2.982 -6.450 1.00 0.00 H new ATOM 0 HA TRP A 55 2.747 1.228 -6.140 1.00 0.00 H new ATOM 0 HB2 TRP A 55 2.434 3.378 -4.911 1.00 0.00 H new ATOM 0 HB3 TRP A 55 1.025 2.723 -4.100 1.00 0.00 H new ATOM 0 HD1 TRP A 55 4.820 2.557 -4.122 1.00 0.00 H new ATOM 0 HE1 TRP A 55 5.671 1.224 -2.078 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.358 0.721 -2.458 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.525 -0.441 -0.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.263 -0.738 -0.459 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.339 -1.322 0.765 1.00 0.00 H new ATOM 911 N PHE A 56 -0.141 0.187 -4.971 1.00 0.00 N ATOM 912 CA PHE A 56 -0.822 -1.019 -4.429 1.00 0.00 C ATOM 913 C PHE A 56 -0.563 -2.221 -5.346 1.00 0.00 C ATOM 914 O PHE A 56 -0.247 -3.303 -4.890 1.00 0.00 O ATOM 915 CB PHE A 56 -2.332 -0.747 -4.347 1.00 0.00 C ATOM 916 CG PHE A 56 -2.967 -1.673 -3.330 1.00 0.00 C ATOM 917 CD1 PHE A 56 -3.122 -3.033 -3.620 1.00 0.00 C ATOM 918 CD2 PHE A 56 -3.393 -1.168 -2.095 1.00 0.00 C ATOM 919 CE1 PHE A 56 -3.702 -3.887 -2.673 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.974 -2.021 -1.151 1.00 0.00 C ATOM 921 CZ PHE A 56 -4.127 -3.383 -1.439 1.00 0.00 C ATOM 0 H PHE A 56 -0.755 0.974 -5.178 1.00 0.00 H new ATOM 0 HA PHE A 56 -0.433 -1.242 -3.436 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.509 0.291 -4.067 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.791 -0.896 -5.324 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.795 -3.424 -4.572 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.273 -0.118 -1.871 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.821 -4.937 -2.896 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -4.305 -1.629 -0.200 1.00 0.00 H new ATOM 0 HZ PHE A 56 -4.572 -4.043 -0.710 1.00 0.00 H new ATOM 931 N ILE A 57 -0.708 -2.048 -6.629 1.00 0.00 N ATOM 932 CA ILE A 57 -0.486 -3.190 -7.559 1.00 0.00 C ATOM 933 C ILE A 57 0.973 -3.665 -7.486 1.00 0.00 C ATOM 934 O ILE A 57 1.245 -4.845 -7.367 1.00 0.00 O ATOM 935 CB ILE A 57 -0.796 -2.731 -8.988 1.00 0.00 C ATOM 936 CG1 ILE A 57 -2.294 -2.427 -9.119 1.00 0.00 C ATOM 937 CG2 ILE A 57 -0.409 -3.831 -9.980 1.00 0.00 C ATOM 938 CD1 ILE A 57 -2.553 -1.709 -10.447 1.00 0.00 C ATOM 0 H ILE A 57 -0.970 -1.168 -7.074 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.139 -4.016 -7.275 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.223 -1.830 -9.207 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.869 -3.352 -9.075 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -2.624 -1.806 -8.287 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.631 -3.500 -10.995 1.00 0.00 H new ATOM 0 HG22 ILE A 57 0.657 -4.042 -9.892 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.977 -4.735 -9.760 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -3.617 -1.492 -10.542 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.989 -0.777 -10.473 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.238 -2.347 -11.273 1.00 0.00 H new ATOM 950 N ASN A 58 1.914 -2.762 -7.562 1.00 0.00 N ATOM 951 CA ASN A 58 3.346 -3.175 -7.507 1.00 0.00 C ATOM 952 C ASN A 58 3.684 -3.716 -6.113 1.00 0.00 C ATOM 953 O ASN A 58 4.360 -4.720 -5.966 1.00 0.00 O ATOM 954 CB ASN A 58 4.229 -1.967 -7.819 1.00 0.00 C ATOM 955 CG ASN A 58 5.701 -2.373 -7.726 1.00 0.00 C ATOM 956 OD1 ASN A 58 6.056 -3.492 -8.040 1.00 0.00 O ATOM 957 ND2 ASN A 58 6.580 -1.502 -7.307 1.00 0.00 N ATOM 0 H ASN A 58 1.754 -1.759 -7.659 1.00 0.00 H new ATOM 0 HA ASN A 58 3.524 -3.960 -8.242 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.007 -1.589 -8.817 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.019 -1.159 -7.118 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.564 -1.761 -7.243 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.282 -0.563 -7.044 1.00 0.00 H new ATOM 964 N ALA A 59 3.215 -3.061 -5.090 1.00 0.00 N ATOM 965 CA ALA A 59 3.506 -3.526 -3.710 1.00 0.00 C ATOM 966 C ALA A 59 2.865 -4.897 -3.485 1.00 0.00 C ATOM 967 O ALA A 59 3.399 -5.732 -2.786 1.00 0.00 O ATOM 968 CB ALA A 59 2.945 -2.519 -2.703 1.00 0.00 C ATOM 0 H ALA A 59 2.641 -2.220 -5.152 1.00 0.00 H new ATOM 0 HA ALA A 59 4.584 -3.608 -3.573 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.158 -2.860 -1.690 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.410 -1.546 -2.864 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.867 -2.433 -2.837 1.00 0.00 H new ATOM 974 N ARG A 60 1.716 -5.132 -4.054 1.00 0.00 N ATOM 975 CA ARG A 60 1.045 -6.448 -3.852 1.00 0.00 C ATOM 976 C ARG A 60 1.917 -7.569 -4.422 1.00 0.00 C ATOM 977 O ARG A 60 2.170 -8.563 -3.775 1.00 0.00 O ATOM 978 CB ARG A 60 -0.296 -6.444 -4.588 1.00 0.00 C ATOM 979 CG ARG A 60 -1.086 -7.710 -4.233 1.00 0.00 C ATOM 980 CD ARG A 60 -2.354 -7.788 -5.088 1.00 0.00 C ATOM 981 NE ARG A 60 -3.271 -6.673 -4.724 1.00 0.00 N ATOM 982 CZ ARG A 60 -4.418 -6.534 -5.338 1.00 0.00 C ATOM 983 NH1 ARG A 60 -4.766 -7.373 -6.276 1.00 0.00 N ATOM 984 NH2 ARG A 60 -5.219 -5.557 -5.012 1.00 0.00 N ATOM 0 H ARG A 60 1.213 -4.473 -4.648 1.00 0.00 H new ATOM 0 HA ARG A 60 0.891 -6.613 -2.786 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.869 -5.558 -4.315 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.131 -6.397 -5.664 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.469 -8.593 -4.400 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.350 -7.700 -3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -2.096 -7.730 -6.145 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.851 -8.746 -4.934 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.004 -6.014 -3.992 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.143 -8.139 -6.532 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -5.661 -7.262 -6.753 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.951 -4.901 -4.278 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -6.113 -5.449 -5.491 1.00 0.00 H new ATOM 998 N ARG A 61 2.375 -7.417 -5.633 1.00 0.00 N ATOM 999 CA ARG A 61 3.220 -8.478 -6.249 1.00 0.00 C ATOM 1000 C ARG A 61 4.632 -8.427 -5.667 1.00 0.00 C ATOM 1001 O ARG A 61 5.459 -9.260 -5.968 1.00 0.00 O ATOM 1002 CB ARG A 61 3.262 -8.280 -7.767 1.00 0.00 C ATOM 1003 CG ARG A 61 3.867 -6.914 -8.087 1.00 0.00 C ATOM 1004 CD ARG A 61 3.854 -6.692 -9.603 1.00 0.00 C ATOM 1005 NE ARG A 61 4.472 -5.372 -9.920 1.00 0.00 N ATOM 1006 CZ ARG A 61 4.318 -4.838 -11.104 1.00 0.00 C ATOM 1007 NH1 ARG A 61 3.621 -5.456 -12.018 1.00 0.00 N ATOM 1008 NH2 ARG A 61 4.861 -3.682 -11.372 1.00 0.00 N ATOM 0 H ARG A 61 2.201 -6.604 -6.223 1.00 0.00 H new ATOM 0 HA ARG A 61 2.791 -9.455 -6.029 1.00 0.00 H new ATOM 0 HB2 ARG A 61 3.854 -9.069 -8.231 1.00 0.00 H new ATOM 0 HB3 ARG A 61 2.256 -8.350 -8.181 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.300 -6.128 -7.589 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.888 -6.859 -7.709 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.402 -7.491 -10.103 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.831 -6.725 -9.977 1.00 0.00 H new ATOM 0 HE ARG A 61 5.017 -4.883 -9.210 1.00 0.00 H new ATOM 0 HH11 ARG A 61 3.194 -6.359 -11.810 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.503 -5.036 -12.940 1.00 0.00 H new ATOM 0 HH21 ARG A 61 5.405 -3.196 -10.659 1.00 0.00 H new ATOM 0 HH22 ARG A 61 4.742 -3.264 -12.295 1.00 0.00 H new ATOM 1022 N ARG A 62 4.914 -7.444 -4.847 1.00 0.00 N ATOM 1023 CA ARG A 62 6.276 -7.320 -4.236 1.00 0.00 C ATOM 1024 C ARG A 62 6.229 -7.700 -2.749 1.00 0.00 C ATOM 1025 O ARG A 62 7.216 -8.114 -2.174 1.00 0.00 O ATOM 1026 CB ARG A 62 6.744 -5.872 -4.376 1.00 0.00 C ATOM 1027 CG ARG A 62 8.240 -5.785 -4.071 1.00 0.00 C ATOM 1028 CD ARG A 62 8.717 -4.343 -4.267 1.00 0.00 C ATOM 1029 NE ARG A 62 8.038 -3.451 -3.281 1.00 0.00 N ATOM 1030 CZ ARG A 62 8.541 -3.274 -2.086 1.00 0.00 C ATOM 1031 NH1 ARG A 62 9.642 -3.881 -1.738 1.00 0.00 N ATOM 1032 NH2 ARG A 62 7.939 -2.485 -1.238 1.00 0.00 N ATOM 0 H ARG A 62 4.254 -6.716 -4.572 1.00 0.00 H new ATOM 0 HA ARG A 62 6.966 -7.992 -4.746 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.547 -5.511 -5.386 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.186 -5.231 -3.694 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.433 -6.107 -3.048 1.00 0.00 H new ATOM 0 HG3 ARG A 62 8.795 -6.456 -4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 62 9.798 -4.287 -4.139 1.00 0.00 H new ATOM 0 HD3 ARG A 62 8.498 -4.012 -5.282 1.00 0.00 H new ATOM 0 HE ARG A 62 7.174 -2.975 -3.541 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.115 -4.497 -2.399 1.00 0.00 H new ATOM 0 HH12 ARG A 62 10.030 -3.739 -0.805 1.00 0.00 H new ATOM 0 HH21 ARG A 62 7.079 -2.008 -1.507 1.00 0.00 H new ATOM 0 HH22 ARG A 62 8.329 -2.345 -0.306 1.00 0.00 H new ATOM 1046 N LEU A 63 5.095 -7.535 -2.116 1.00 0.00 N ATOM 1047 CA LEU A 63 4.978 -7.855 -0.658 1.00 0.00 C ATOM 1048 C LEU A 63 4.370 -9.245 -0.448 1.00 0.00 C ATOM 1049 O LEU A 63 4.831 -10.015 0.372 1.00 0.00 O ATOM 1050 CB LEU A 63 4.073 -6.811 0.000 1.00 0.00 C ATOM 1051 CG LEU A 63 4.758 -5.436 -0.014 1.00 0.00 C ATOM 1052 CD1 LEU A 63 3.754 -4.369 0.438 1.00 0.00 C ATOM 1053 CD2 LEU A 63 5.984 -5.427 0.923 1.00 0.00 C ATOM 0 H LEU A 63 4.238 -7.190 -2.549 1.00 0.00 H new ATOM 0 HA LEU A 63 5.973 -7.842 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.122 -6.758 -0.529 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.851 -7.105 1.026 1.00 0.00 H new ATOM 0 HG LEU A 63 5.098 -5.221 -1.027 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.235 -3.391 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.902 -4.360 -0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.411 -4.597 1.447 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.454 -4.444 0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.665 -5.651 1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.700 -6.180 0.593 1.00 0.00 H new ATOM 1065 N LEU A 64 3.321 -9.563 -1.155 1.00 0.00 N ATOM 1066 CA LEU A 64 2.669 -10.891 -0.960 1.00 0.00 C ATOM 1067 C LEU A 64 3.697 -12.029 -1.056 1.00 0.00 C ATOM 1068 O LEU A 64 3.661 -12.957 -0.270 1.00 0.00 O ATOM 1069 CB LEU A 64 1.555 -11.088 -2.014 1.00 0.00 C ATOM 1070 CG LEU A 64 0.382 -11.893 -1.417 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -0.584 -10.949 -0.695 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -0.366 -12.618 -2.545 1.00 0.00 C ATOM 0 H LEU A 64 2.887 -8.964 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 64 2.230 -10.916 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.199 -10.118 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.957 -11.609 -2.883 1.00 0.00 H new ATOM 0 HG LEU A 64 0.773 -12.621 -0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.410 -11.524 -0.276 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.057 -10.433 0.108 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.974 -10.217 -1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.195 -13.187 -2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.751 -11.886 -3.255 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.317 -13.296 -3.057 1.00 0.00 H new ATOM 1084 N PRO A 65 4.594 -11.988 -2.009 1.00 0.00 N ATOM 1085 CA PRO A 65 5.605 -13.066 -2.180 1.00 0.00 C ATOM 1086 C PRO A 65 6.720 -12.950 -1.136 1.00 0.00 C ATOM 1087 O PRO A 65 7.239 -13.933 -0.641 1.00 0.00 O ATOM 1088 CB PRO A 65 6.152 -12.861 -3.616 1.00 0.00 C ATOM 1089 CG PRO A 65 5.444 -11.651 -4.177 1.00 0.00 C ATOM 1090 CD PRO A 65 4.778 -10.927 -3.004 1.00 0.00 C ATOM 0 HA PRO A 65 5.178 -14.059 -2.042 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.231 -12.707 -3.602 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.964 -13.740 -4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.150 -10.993 -4.683 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.701 -11.949 -4.916 1.00 0.00 H new ATOM 0 HD2 PRO A 65 5.405 -10.122 -2.621 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.827 -10.480 -3.295 1.00 0.00 H new