USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 468 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 16 TYR OH : rot -149:sc= 0.232 USER MOD Single : A 19 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.14) USER MOD Single : A 21 LYS NZ :NH3+ 159:sc= -0.0412 (180deg=-0.321) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.893 USER MOD Single : A 32 ASN :FLIP amide:sc= -2.78 F(o=-3.4!,f=-2.8) USER MOD Single : A 38 MET CE :methyl -145:sc= -0.342 (180deg=-1.03) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot -51:sc= 0.00577 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= -0.0668 USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 60 HIS :FLIP no HD1:sc= -2.61! C(o=-3.7!,f=-2.6!) USER MOD Single : A 62 HIS : no HD1:sc= -0.485 X(o=-0.48,f=-0.049) USER MOD Single : A 70 ASN : amide:sc= -3.12 K(o=-3.1,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.287 -0.119 10.163 1.00 0.00 N ATOM 187 CA TYR A 16 2.373 0.816 9.048 1.00 0.00 C ATOM 188 C TYR A 16 1.107 1.663 8.948 1.00 0.00 C ATOM 189 O TYR A 16 1.171 2.873 8.726 1.00 0.00 O ATOM 190 CB TYR A 16 2.598 0.060 7.737 1.00 0.00 C ATOM 191 CG TYR A 16 2.126 0.813 6.514 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.782 0.835 6.164 1.00 0.00 C ATOM 193 CD2 TYR A 16 3.024 1.505 5.710 1.00 0.00 C ATOM 194 CE1 TYR A 16 0.346 1.521 5.047 1.00 0.00 C ATOM 195 CE2 TYR A 16 2.597 2.195 4.593 1.00 0.00 C ATOM 196 CZ TYR A 16 1.257 2.200 4.265 1.00 0.00 C ATOM 197 OH TYR A 16 0.827 2.886 3.152 1.00 0.00 O ATOM 0 HA TYR A 16 3.219 1.479 9.228 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.661 -0.158 7.631 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.079 -0.898 7.786 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.066 0.307 6.776 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.074 1.503 5.963 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.702 1.526 4.787 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.308 2.728 3.979 1.00 0.00 H new ATOM 0 HH TYR A 16 1.533 2.883 2.473 1.00 0.00 H new ATOM 207 N LEU A 17 -0.042 1.018 9.115 1.00 0.00 N ATOM 208 CA LEU A 17 -1.324 1.711 9.045 1.00 0.00 C ATOM 209 C LEU A 17 -1.287 3.008 9.846 1.00 0.00 C ATOM 210 O LEU A 17 -1.602 4.079 9.328 1.00 0.00 O ATOM 211 CB LEU A 17 -2.443 0.807 9.566 1.00 0.00 C ATOM 212 CG LEU A 17 -3.844 1.092 9.024 1.00 0.00 C ATOM 213 CD1 LEU A 17 -4.425 2.339 9.673 1.00 0.00 C ATOM 214 CD2 LEU A 17 -3.809 1.244 7.510 1.00 0.00 C ATOM 0 H LEU A 17 -0.113 0.017 9.300 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.520 1.957 8.001 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.187 -0.226 9.330 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.472 0.888 10.653 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.487 0.247 9.270 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.422 2.526 9.275 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.487 2.193 10.751 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.783 3.193 9.459 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.815 1.446 7.141 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.151 2.071 7.242 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.436 0.324 7.060 1.00 0.00 H new ATOM 226 N ASP A 18 -0.900 2.904 11.113 1.00 0.00 N ATOM 227 CA ASP A 18 -0.818 4.069 11.986 1.00 0.00 C ATOM 228 C ASP A 18 -0.256 5.272 11.235 1.00 0.00 C ATOM 229 O ASP A 18 -0.745 6.391 11.383 1.00 0.00 O ATOM 230 CB ASP A 18 0.054 3.760 13.204 1.00 0.00 C ATOM 231 CG ASP A 18 -0.171 4.738 14.340 1.00 0.00 C ATOM 232 OD1 ASP A 18 -0.455 5.922 14.057 1.00 0.00 O ATOM 233 OD2 ASP A 18 -0.064 4.321 15.512 1.00 0.00 O ATOM 0 H ASP A 18 -0.638 2.024 11.558 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.826 4.312 12.323 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.158 2.749 13.552 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.104 3.783 12.911 1.00 0.00 H new ATOM 238 N GLN A 19 0.774 5.033 10.430 1.00 0.00 N ATOM 239 CA GLN A 19 1.403 6.097 9.657 1.00 0.00 C ATOM 240 C GLN A 19 0.361 6.895 8.880 1.00 0.00 C ATOM 241 O GLN A 19 0.295 8.119 8.986 1.00 0.00 O ATOM 242 CB GLN A 19 2.439 5.514 8.695 1.00 0.00 C ATOM 243 CG GLN A 19 3.521 4.700 9.385 1.00 0.00 C ATOM 244 CD GLN A 19 4.157 5.440 10.545 1.00 0.00 C ATOM 245 OE1 GLN A 19 4.112 4.983 11.688 1.00 0.00 O ATOM 246 NE2 GLN A 19 4.756 6.590 10.258 1.00 0.00 N ATOM 0 H GLN A 19 1.191 4.112 10.296 1.00 0.00 H new ATOM 0 HA GLN A 19 1.903 6.770 10.353 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.931 4.883 7.966 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.906 6.328 8.141 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.092 3.765 9.746 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.291 4.438 8.660 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.770 6.932 9.297 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.202 7.131 10.998 1.00 0.00 H new ATOM 255 N VAL A 20 -0.452 6.192 8.097 1.00 0.00 N ATOM 256 CA VAL A 20 -1.492 6.834 7.302 1.00 0.00 C ATOM 257 C VAL A 20 -2.351 7.754 8.161 1.00 0.00 C ATOM 258 O VAL A 20 -2.533 8.929 7.843 1.00 0.00 O ATOM 259 CB VAL A 20 -2.398 5.793 6.618 1.00 0.00 C ATOM 260 CG1 VAL A 20 -3.510 6.481 5.841 1.00 0.00 C ATOM 261 CG2 VAL A 20 -1.580 4.890 5.708 1.00 0.00 C ATOM 0 H VAL A 20 -0.410 5.178 7.997 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.987 7.424 6.537 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.856 5.173 7.389 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.140 5.730 5.365 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.113 7.081 6.523 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.075 7.127 5.078 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.237 4.161 5.233 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.092 5.492 4.942 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.824 4.369 6.296 1.00 0.00 H new ATOM 271 N LYS A 21 -2.879 7.212 9.254 1.00 0.00 N ATOM 272 CA LYS A 21 -3.718 7.984 10.162 1.00 0.00 C ATOM 273 C LYS A 21 -3.005 9.253 10.617 1.00 0.00 C ATOM 274 O LYS A 21 -3.585 10.339 10.606 1.00 0.00 O ATOM 275 CB LYS A 21 -4.101 7.138 11.379 1.00 0.00 C ATOM 276 CG LYS A 21 -5.216 7.743 12.215 1.00 0.00 C ATOM 277 CD LYS A 21 -5.226 7.176 13.625 1.00 0.00 C ATOM 278 CE LYS A 21 -4.312 7.966 14.549 1.00 0.00 C ATOM 279 NZ LYS A 21 -4.839 9.333 14.815 1.00 0.00 N ATOM 0 H LYS A 21 -2.740 6.240 9.532 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.623 8.269 9.625 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.408 6.148 11.041 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.221 7.001 12.007 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.094 8.825 12.258 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.176 7.549 11.737 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.243 7.191 14.017 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.909 6.133 13.602 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.198 7.431 15.492 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.320 8.040 14.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.415 9.704 15.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.598 9.959 14.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.873 9.292 14.922 1.00 0.00 H new ATOM 293 N ILE A 22 -1.746 9.109 11.014 1.00 0.00 N ATOM 294 CA ILE A 22 -0.954 10.245 11.469 1.00 0.00 C ATOM 295 C ILE A 22 -0.801 11.286 10.365 1.00 0.00 C ATOM 296 O ILE A 22 -1.038 12.474 10.582 1.00 0.00 O ATOM 297 CB ILE A 22 0.444 9.804 11.940 1.00 0.00 C ATOM 298 CG1 ILE A 22 0.329 8.877 13.152 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.298 11.018 12.275 1.00 0.00 C ATOM 300 CD1 ILE A 22 1.544 8.000 13.360 1.00 0.00 C ATOM 0 H ILE A 22 -1.252 8.217 11.030 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.489 10.686 12.310 1.00 0.00 H new ATOM 0 HB ILE A 22 0.927 9.256 11.131 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.169 9.480 14.046 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.550 8.244 13.033 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.283 10.690 12.606 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.403 11.644 11.389 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.820 11.591 13.070 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.392 7.370 14.236 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.693 7.371 12.482 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.423 8.626 13.512 1.00 0.00 H new ATOM 312 N ARG A 23 -0.405 10.831 9.181 1.00 0.00 N ATOM 313 CA ARG A 23 -0.221 11.723 8.042 1.00 0.00 C ATOM 314 C ARG A 23 -1.505 12.490 7.740 1.00 0.00 C ATOM 315 O ARG A 23 -1.495 13.715 7.621 1.00 0.00 O ATOM 316 CB ARG A 23 0.213 10.928 6.810 1.00 0.00 C ATOM 317 CG ARG A 23 1.073 11.725 5.842 1.00 0.00 C ATOM 318 CD ARG A 23 0.224 12.446 4.807 1.00 0.00 C ATOM 319 NE ARG A 23 0.936 13.566 4.199 1.00 0.00 N ATOM 320 CZ ARG A 23 1.119 14.735 4.802 1.00 0.00 C ATOM 321 NH1 ARG A 23 0.645 14.935 6.024 1.00 0.00 N ATOM 322 NH2 ARG A 23 1.778 15.707 4.184 1.00 0.00 N ATOM 0 H ARG A 23 -0.205 9.850 8.985 1.00 0.00 H new ATOM 0 HA ARG A 23 0.559 12.441 8.296 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.767 10.047 7.133 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.674 10.573 6.286 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.668 12.451 6.396 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.772 11.057 5.339 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.076 11.742 4.030 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.690 12.810 5.277 1.00 0.00 H new ATOM 0 HE ARG A 23 1.314 13.444 3.259 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.139 14.190 6.503 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.787 15.834 6.485 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.145 15.557 3.244 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.918 16.604 4.649 1.00 0.00 H new ATOM 336 N PHE A 24 -2.609 11.761 7.617 1.00 0.00 N ATOM 337 CA PHE A 24 -3.900 12.372 7.327 1.00 0.00 C ATOM 338 C PHE A 24 -4.656 12.685 8.615 1.00 0.00 C ATOM 339 O PHE A 24 -5.871 12.510 8.693 1.00 0.00 O ATOM 340 CB PHE A 24 -4.739 11.447 6.442 1.00 0.00 C ATOM 341 CG PHE A 24 -4.131 11.194 5.093 1.00 0.00 C ATOM 342 CD1 PHE A 24 -4.082 12.199 4.140 1.00 0.00 C ATOM 343 CD2 PHE A 24 -3.607 9.951 4.776 1.00 0.00 C ATOM 344 CE1 PHE A 24 -3.524 11.969 2.897 1.00 0.00 C ATOM 345 CE2 PHE A 24 -3.046 9.715 3.535 1.00 0.00 C ATOM 346 CZ PHE A 24 -3.004 10.725 2.595 1.00 0.00 C ATOM 0 H PHE A 24 -2.635 10.746 7.714 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.720 13.307 6.796 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.877 10.495 6.954 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.729 11.884 6.309 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.485 13.174 4.372 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.637 9.157 5.507 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.494 12.760 2.163 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.641 8.742 3.301 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.565 10.543 1.625 1.00 0.00 H new ATOM 356 N GLY A 25 -3.925 13.148 9.625 1.00 0.00 N ATOM 357 CA GLY A 25 -4.542 13.478 10.897 1.00 0.00 C ATOM 358 C GLY A 25 -5.578 14.577 10.771 1.00 0.00 C ATOM 359 O GLY A 25 -6.663 14.485 11.345 1.00 0.00 O ATOM 0 H GLY A 25 -2.917 13.300 9.585 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.012 12.586 11.312 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.771 13.789 11.602 1.00 0.00 H new ATOM 363 N SER A 26 -5.243 15.621 10.020 1.00 0.00 N ATOM 364 CA SER A 26 -6.151 16.746 9.826 1.00 0.00 C ATOM 365 C SER A 26 -7.005 16.545 8.577 1.00 0.00 C ATOM 366 O SER A 26 -7.922 17.321 8.308 1.00 0.00 O ATOM 367 CB SER A 26 -5.362 18.052 9.714 1.00 0.00 C ATOM 368 OG SER A 26 -4.636 18.106 8.498 1.00 0.00 O ATOM 0 H SER A 26 -4.350 15.712 9.536 1.00 0.00 H new ATOM 0 HA SER A 26 -6.811 16.802 10.691 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.045 18.899 9.771 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.675 18.139 10.556 1.00 0.00 H new ATOM 0 HG SER A 26 -4.142 18.951 8.449 1.00 0.00 H new ATOM 374 N ASP A 27 -6.696 15.499 7.819 1.00 0.00 N ATOM 375 CA ASP A 27 -7.434 15.194 6.599 1.00 0.00 C ATOM 376 C ASP A 27 -8.207 13.887 6.744 1.00 0.00 C ATOM 377 O ASP A 27 -7.774 12.828 6.289 1.00 0.00 O ATOM 378 CB ASP A 27 -6.479 15.108 5.407 1.00 0.00 C ATOM 379 CG ASP A 27 -6.133 16.471 4.843 1.00 0.00 C ATOM 380 OD1 ASP A 27 -6.895 17.428 5.095 1.00 0.00 O ATOM 381 OD2 ASP A 27 -5.101 16.581 4.148 1.00 0.00 O ATOM 0 H ASP A 27 -5.939 14.848 8.028 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.148 15.999 6.424 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.564 14.602 5.714 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.933 14.499 4.625 1.00 0.00 H new ATOM 386 N PRO A 28 -9.378 13.960 7.393 1.00 0.00 N ATOM 387 CA PRO A 28 -10.235 12.791 7.614 1.00 0.00 C ATOM 388 C PRO A 28 -10.871 12.287 6.323 1.00 0.00 C ATOM 389 O PRO A 28 -11.222 11.113 6.210 1.00 0.00 O ATOM 390 CB PRO A 28 -11.310 13.315 8.570 1.00 0.00 C ATOM 391 CG PRO A 28 -11.359 14.782 8.317 1.00 0.00 C ATOM 392 CD PRO A 28 -9.956 15.189 7.963 1.00 0.00 C ATOM 0 HA PRO A 28 -9.674 11.942 8.005 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -12.275 12.847 8.375 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -11.055 13.101 9.608 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.049 15.015 7.506 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.710 15.318 9.199 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.944 16.009 7.245 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.402 15.525 8.839 1.00 0.00 H new ATOM 400 N ALA A 29 -11.016 13.182 5.351 1.00 0.00 N ATOM 401 CA ALA A 29 -11.608 12.827 4.067 1.00 0.00 C ATOM 402 C ALA A 29 -10.818 11.714 3.388 1.00 0.00 C ATOM 403 O ALA A 29 -11.380 10.694 2.986 1.00 0.00 O ATOM 404 CB ALA A 29 -11.683 14.049 3.165 1.00 0.00 C ATOM 0 H ALA A 29 -10.731 14.158 5.429 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.618 12.461 4.249 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.127 13.769 2.210 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.296 14.815 3.640 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.679 14.440 2.998 1.00 0.00 H new ATOM 410 N THR A 30 -9.509 11.914 3.262 1.00 0.00 N ATOM 411 CA THR A 30 -8.642 10.928 2.630 1.00 0.00 C ATOM 412 C THR A 30 -8.707 9.591 3.359 1.00 0.00 C ATOM 413 O THR A 30 -9.068 8.571 2.774 1.00 0.00 O ATOM 414 CB THR A 30 -7.179 11.409 2.592 1.00 0.00 C ATOM 415 OG1 THR A 30 -7.065 12.563 1.751 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.261 10.309 2.080 1.00 0.00 C ATOM 0 H THR A 30 -9.027 12.751 3.590 1.00 0.00 H new ATOM 0 HA THR A 30 -9.001 10.799 1.609 1.00 0.00 H new ATOM 0 HB THR A 30 -6.878 11.668 3.607 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.133 12.864 1.733 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.233 10.672 2.062 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.329 9.443 2.738 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.563 10.023 1.072 1.00 0.00 H new ATOM 424 N TYR A 31 -8.355 9.604 4.640 1.00 0.00 N ATOM 425 CA TYR A 31 -8.372 8.391 5.449 1.00 0.00 C ATOM 426 C TYR A 31 -9.637 7.580 5.189 1.00 0.00 C ATOM 427 O TYR A 31 -9.573 6.393 4.873 1.00 0.00 O ATOM 428 CB TYR A 31 -8.274 8.743 6.935 1.00 0.00 C ATOM 429 CG TYR A 31 -7.730 7.620 7.788 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.569 6.947 7.429 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.377 7.232 8.955 1.00 0.00 C ATOM 432 CE1 TYR A 31 -6.069 5.920 8.205 1.00 0.00 C ATOM 433 CE2 TYR A 31 -7.883 6.207 9.739 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.729 5.553 9.359 1.00 0.00 C ATOM 435 OH TYR A 31 -6.234 4.532 10.136 1.00 0.00 O ATOM 0 H TYR A 31 -8.055 10.441 5.140 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.510 7.785 5.168 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.635 9.619 7.051 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.263 9.019 7.300 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.048 7.232 6.527 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.282 7.740 9.254 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.166 5.407 7.910 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.397 5.919 10.644 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.816 4.400 10.913 1.00 0.00 H new ATOM 445 N ASN A 32 -10.788 8.231 5.325 1.00 0.00 N ATOM 446 CA ASN A 32 -12.070 7.572 5.105 1.00 0.00 C ATOM 447 C ASN A 32 -12.026 6.701 3.853 1.00 0.00 C ATOM 448 O ASN A 32 -12.263 5.496 3.913 1.00 0.00 O ATOM 449 CB ASN A 32 -13.186 8.610 4.979 1.00 0.00 C ATOM 450 CG ASN A 32 -13.346 9.443 6.236 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.654 10.723 6.063 1.00 0.00 O flip ATOM 452 ND2 ASN A 32 -13.194 8.941 7.350 1.00 0.00 N flip ATOM 0 H ASN A 32 -10.859 9.214 5.587 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.274 6.933 5.964 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.974 9.267 4.136 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.126 8.104 4.760 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -12.958 7.953 7.436 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -13.305 9.514 8.187 1.00 0.00 H new ATOM 459 N GLY A 33 -11.720 7.322 2.717 1.00 0.00 N ATOM 460 CA GLY A 33 -11.650 6.589 1.467 1.00 0.00 C ATOM 461 C GLY A 33 -10.956 5.250 1.618 1.00 0.00 C ATOM 462 O GLY A 33 -11.370 4.257 1.019 1.00 0.00 O ATOM 0 H GLY A 33 -11.520 8.319 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.659 6.431 1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.119 7.188 0.727 1.00 0.00 H new ATOM 466 N PHE A 34 -9.896 5.222 2.419 1.00 0.00 N ATOM 467 CA PHE A 34 -9.140 3.995 2.644 1.00 0.00 C ATOM 468 C PHE A 34 -10.005 2.943 3.334 1.00 0.00 C ATOM 469 O PHE A 34 -10.256 1.871 2.783 1.00 0.00 O ATOM 470 CB PHE A 34 -7.898 4.284 3.489 1.00 0.00 C ATOM 471 CG PHE A 34 -6.991 3.097 3.647 1.00 0.00 C ATOM 472 CD1 PHE A 34 -6.062 2.782 2.668 1.00 0.00 C ATOM 473 CD2 PHE A 34 -7.068 2.296 4.775 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.228 1.690 2.811 1.00 0.00 C ATOM 475 CE2 PHE A 34 -6.235 1.203 4.924 1.00 0.00 C ATOM 476 CZ PHE A 34 -5.313 0.900 3.941 1.00 0.00 C ATOM 0 H PHE A 34 -9.541 6.035 2.923 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.829 3.606 1.675 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.339 5.100 3.031 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -8.211 4.626 4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -5.989 3.397 1.783 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.787 2.528 5.547 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.510 1.454 2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.305 0.587 5.808 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.660 0.047 4.056 1.00 0.00 H new ATOM 486 N LEU A 35 -10.456 3.258 4.543 1.00 0.00 N ATOM 487 CA LEU A 35 -11.292 2.341 5.310 1.00 0.00 C ATOM 488 C LEU A 35 -12.292 1.628 4.405 1.00 0.00 C ATOM 489 O LEU A 35 -12.298 0.401 4.316 1.00 0.00 O ATOM 490 CB LEU A 35 -12.035 3.098 6.413 1.00 0.00 C ATOM 491 CG LEU A 35 -11.232 3.399 7.679 1.00 0.00 C ATOM 492 CD1 LEU A 35 -12.008 4.333 8.593 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.879 2.109 8.406 1.00 0.00 C ATOM 0 H LEU A 35 -10.257 4.141 5.013 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.644 1.592 5.765 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.393 4.042 6.001 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.915 2.519 6.694 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.305 3.894 7.390 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.421 4.536 9.489 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.209 5.269 8.071 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.951 3.865 8.875 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.308 2.342 9.304 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.794 1.586 8.684 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.282 1.474 7.751 1.00 0.00 H new ATOM 505 N GLU A 36 -13.133 2.407 3.732 1.00 0.00 N ATOM 506 CA GLU A 36 -14.136 1.850 2.832 1.00 0.00 C ATOM 507 C GLU A 36 -13.529 0.765 1.947 1.00 0.00 C ATOM 508 O GLU A 36 -14.120 -0.299 1.759 1.00 0.00 O ATOM 509 CB GLU A 36 -14.742 2.953 1.962 1.00 0.00 C ATOM 510 CG GLU A 36 -15.967 3.609 2.578 1.00 0.00 C ATOM 511 CD GLU A 36 -16.829 4.315 1.550 1.00 0.00 C ATOM 512 OE1 GLU A 36 -16.293 5.160 0.804 1.00 0.00 O ATOM 513 OE2 GLU A 36 -18.042 4.021 1.492 1.00 0.00 O ATOM 0 H GLU A 36 -13.140 3.425 3.793 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.923 1.402 3.439 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -13.986 3.716 1.778 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -15.013 2.533 0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.563 2.852 3.088 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.649 4.326 3.334 1.00 0.00 H new ATOM 520 N ILE A 37 -12.347 1.043 1.407 1.00 0.00 N ATOM 521 CA ILE A 37 -11.661 0.091 0.542 1.00 0.00 C ATOM 522 C ILE A 37 -11.370 -1.211 1.280 1.00 0.00 C ATOM 523 O ILE A 37 -11.802 -2.284 0.860 1.00 0.00 O ATOM 524 CB ILE A 37 -10.338 0.671 0.006 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.611 1.899 -0.865 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.578 -0.386 -0.782 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.426 2.833 -0.980 1.00 0.00 C ATOM 0 H ILE A 37 -11.845 1.919 1.553 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.327 -0.111 -0.297 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.723 0.978 0.852 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.902 1.570 -1.862 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.457 2.448 -0.451 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.646 0.038 -1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.357 -1.234 -0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.186 -0.720 -1.623 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.691 3.681 -1.612 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.148 3.192 0.011 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.584 2.300 -1.422 1.00 0.00 H new ATOM 539 N MET A 38 -10.635 -1.109 2.383 1.00 0.00 N ATOM 540 CA MET A 38 -10.289 -2.279 3.181 1.00 0.00 C ATOM 541 C MET A 38 -11.532 -3.096 3.516 1.00 0.00 C ATOM 542 O MET A 38 -11.506 -4.327 3.486 1.00 0.00 O ATOM 543 CB MET A 38 -9.582 -1.852 4.470 1.00 0.00 C ATOM 544 CG MET A 38 -8.323 -1.036 4.231 1.00 0.00 C ATOM 545 SD MET A 38 -7.305 -1.703 2.900 1.00 0.00 S ATOM 546 CE MET A 38 -7.066 -3.385 3.467 1.00 0.00 C ATOM 0 H MET A 38 -10.268 -0.228 2.744 1.00 0.00 H new ATOM 0 HA MET A 38 -9.614 -2.902 2.594 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.273 -1.268 5.078 1.00 0.00 H new ATOM 0 HB3 MET A 38 -9.325 -2.741 5.045 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.600 -0.009 3.992 1.00 0.00 H new ATOM 0 HG3 MET A 38 -7.737 -1.002 5.149 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.069 -3.725 3.187 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.171 -3.422 4.551 1.00 0.00 H new ATOM 0 HE3 MET A 38 -7.813 -4.033 3.008 1.00 0.00 H new ATOM 556 N LYS A 39 -12.621 -2.404 3.835 1.00 0.00 N ATOM 557 CA LYS A 39 -13.876 -3.065 4.174 1.00 0.00 C ATOM 558 C LYS A 39 -14.312 -4.011 3.059 1.00 0.00 C ATOM 559 O LYS A 39 -14.934 -5.041 3.316 1.00 0.00 O ATOM 560 CB LYS A 39 -14.969 -2.027 4.433 1.00 0.00 C ATOM 561 CG LYS A 39 -14.819 -1.303 5.759 1.00 0.00 C ATOM 562 CD LYS A 39 -15.737 -0.094 5.842 1.00 0.00 C ATOM 563 CE LYS A 39 -15.972 0.329 7.284 1.00 0.00 C ATOM 564 NZ LYS A 39 -16.802 1.562 7.372 1.00 0.00 N ATOM 0 H LYS A 39 -12.660 -1.385 3.866 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.716 -3.649 5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -14.961 -1.294 3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -15.941 -2.520 4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -15.044 -1.988 6.576 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -13.784 -0.985 5.886 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -15.300 0.735 5.285 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -16.691 -0.327 5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -16.465 -0.480 7.824 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -15.013 0.501 7.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -16.939 1.817 8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -16.320 2.341 6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -17.727 1.390 6.928 1.00 0.00 H new ATOM 578 N GLU A 40 -13.979 -3.654 1.823 1.00 0.00 N ATOM 579 CA GLU A 40 -14.337 -4.472 0.670 1.00 0.00 C ATOM 580 C GLU A 40 -13.644 -5.830 0.731 1.00 0.00 C ATOM 581 O GLU A 40 -14.274 -6.871 0.540 1.00 0.00 O ATOM 582 CB GLU A 40 -13.963 -3.754 -0.629 1.00 0.00 C ATOM 583 CG GLU A 40 -14.707 -2.446 -0.837 1.00 0.00 C ATOM 584 CD GLU A 40 -14.763 -2.033 -2.295 1.00 0.00 C ATOM 585 OE1 GLU A 40 -13.715 -2.099 -2.971 1.00 0.00 O ATOM 586 OE2 GLU A 40 -15.855 -1.644 -2.760 1.00 0.00 O ATOM 0 H GLU A 40 -13.462 -2.805 1.594 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.415 -4.632 0.691 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.891 -3.557 -0.629 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -14.166 -4.416 -1.471 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.722 -2.544 -0.452 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.221 -1.660 -0.259 1.00 0.00 H new ATOM 593 N PHE A 41 -12.342 -5.812 0.998 1.00 0.00 N ATOM 594 CA PHE A 41 -11.562 -7.041 1.083 1.00 0.00 C ATOM 595 C PHE A 41 -12.044 -7.913 2.240 1.00 0.00 C ATOM 596 O PHE A 41 -11.887 -9.133 2.220 1.00 0.00 O ATOM 597 CB PHE A 41 -10.077 -6.717 1.259 1.00 0.00 C ATOM 598 CG PHE A 41 -9.203 -7.935 1.341 1.00 0.00 C ATOM 599 CD1 PHE A 41 -9.136 -8.679 2.508 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.448 -8.337 0.251 1.00 0.00 C ATOM 601 CE1 PHE A 41 -8.332 -9.801 2.586 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.642 -9.458 0.323 1.00 0.00 C ATOM 603 CZ PHE A 41 -7.585 -10.191 1.492 1.00 0.00 C ATOM 0 H PHE A 41 -11.805 -4.960 1.159 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.699 -7.593 0.153 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.747 -6.098 0.424 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.947 -6.125 2.165 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -9.719 -8.379 3.367 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.490 -7.768 -0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -8.288 -10.372 3.502 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.058 -9.760 -0.534 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.957 -11.068 1.551 1.00 0.00 H new ATOM 613 N LYS A 42 -12.631 -7.276 3.247 1.00 0.00 N ATOM 614 CA LYS A 42 -13.137 -7.990 4.413 1.00 0.00 C ATOM 615 C LYS A 42 -14.451 -8.696 4.091 1.00 0.00 C ATOM 616 O LYS A 42 -14.922 -9.532 4.862 1.00 0.00 O ATOM 617 CB LYS A 42 -13.339 -7.023 5.582 1.00 0.00 C ATOM 618 CG LYS A 42 -12.083 -6.258 5.962 1.00 0.00 C ATOM 619 CD LYS A 42 -11.157 -7.099 6.824 1.00 0.00 C ATOM 620 CE LYS A 42 -11.791 -7.429 8.166 1.00 0.00 C ATOM 621 NZ LYS A 42 -10.776 -7.858 9.168 1.00 0.00 N ATOM 0 H LYS A 42 -12.768 -6.266 3.279 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.400 -8.742 4.695 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -14.123 -6.312 5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.690 -7.583 6.449 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.558 -5.947 5.059 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -12.357 -5.350 6.500 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.910 -8.022 6.300 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.221 -6.563 6.984 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.324 -6.555 8.540 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.529 -8.221 8.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.248 -8.074 10.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.284 -8.707 8.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.086 -7.093 9.313 1.00 0.00 H new ATOM 635 N SER A 43 -15.036 -8.355 2.947 1.00 0.00 N ATOM 636 CA SER A 43 -16.296 -8.954 2.525 1.00 0.00 C ATOM 637 C SER A 43 -16.090 -9.850 1.307 1.00 0.00 C ATOM 638 O SER A 43 -17.048 -10.232 0.636 1.00 0.00 O ATOM 639 CB SER A 43 -17.321 -7.865 2.203 1.00 0.00 C ATOM 640 OG SER A 43 -18.644 -8.344 2.369 1.00 0.00 O ATOM 0 H SER A 43 -14.657 -7.667 2.296 1.00 0.00 H new ATOM 0 HA SER A 43 -16.672 -9.565 3.346 1.00 0.00 H new ATOM 0 HB2 SER A 43 -17.158 -7.005 2.852 1.00 0.00 H new ATOM 0 HB3 SER A 43 -17.181 -7.522 1.178 1.00 0.00 H new ATOM 0 HG SER A 43 -18.750 -9.187 1.881 1.00 0.00 H new ATOM 646 N GLN A 44 -14.833 -10.181 1.030 1.00 0.00 N ATOM 647 CA GLN A 44 -14.500 -11.031 -0.107 1.00 0.00 C ATOM 648 C GLN A 44 -15.006 -10.420 -1.410 1.00 0.00 C ATOM 649 O GLN A 44 -15.414 -11.136 -2.325 1.00 0.00 O ATOM 650 CB GLN A 44 -15.096 -12.427 0.081 1.00 0.00 C ATOM 651 CG GLN A 44 -14.706 -13.083 1.396 1.00 0.00 C ATOM 652 CD GLN A 44 -14.781 -14.596 1.338 1.00 0.00 C ATOM 653 OE1 GLN A 44 -13.764 -15.283 1.433 1.00 0.00 O ATOM 654 NE2 GLN A 44 -15.990 -15.123 1.182 1.00 0.00 N ATOM 0 H GLN A 44 -14.029 -9.874 1.577 1.00 0.00 H new ATOM 0 HA GLN A 44 -13.414 -11.112 -0.162 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -16.183 -12.359 0.026 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -14.774 -13.064 -0.743 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -13.692 -12.783 1.661 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -15.362 -12.721 2.187 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -16.806 -14.515 1.108 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -16.103 -16.136 1.137 1.00 0.00 H new ATOM 663 N SER A 45 -14.978 -9.094 -1.487 1.00 0.00 N ATOM 664 CA SER A 45 -15.438 -8.386 -2.676 1.00 0.00 C ATOM 665 C SER A 45 -14.278 -8.117 -3.630 1.00 0.00 C ATOM 666 O SER A 45 -14.437 -8.181 -4.850 1.00 0.00 O ATOM 667 CB SER A 45 -16.108 -7.068 -2.284 1.00 0.00 C ATOM 668 OG SER A 45 -17.316 -7.299 -1.581 1.00 0.00 O ATOM 0 H SER A 45 -14.641 -8.487 -0.739 1.00 0.00 H new ATOM 0 HA SER A 45 -16.166 -9.017 -3.186 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.429 -6.482 -1.664 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.311 -6.480 -3.179 1.00 0.00 H new ATOM 0 HG SER A 45 -17.724 -6.441 -1.340 1.00 0.00 H new ATOM 674 N ILE A 46 -13.114 -7.816 -3.066 1.00 0.00 N ATOM 675 CA ILE A 46 -11.927 -7.538 -3.866 1.00 0.00 C ATOM 676 C ILE A 46 -10.821 -8.547 -3.578 1.00 0.00 C ATOM 677 O ILE A 46 -10.860 -9.256 -2.572 1.00 0.00 O ATOM 678 CB ILE A 46 -11.392 -6.118 -3.603 1.00 0.00 C ATOM 679 CG1 ILE A 46 -10.820 -6.018 -2.188 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.495 -5.090 -3.808 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.191 -4.677 -1.883 1.00 0.00 C ATOM 0 H ILE A 46 -12.967 -7.758 -2.058 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.225 -7.618 -4.911 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.592 -5.910 -4.313 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.617 -6.208 -1.469 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.073 -6.800 -2.051 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -12.101 -4.091 -3.618 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.860 -5.148 -4.833 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.315 -5.294 -3.119 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -9.807 -4.679 -0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.372 -4.492 -2.579 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.940 -3.892 -1.987 1.00 0.00 H new ATOM 693 N ASP A 47 -9.835 -8.605 -4.466 1.00 0.00 N ATOM 694 CA ASP A 47 -8.716 -9.526 -4.306 1.00 0.00 C ATOM 695 C ASP A 47 -7.461 -8.783 -3.859 1.00 0.00 C ATOM 696 O ASP A 47 -7.456 -7.556 -3.755 1.00 0.00 O ATOM 697 CB ASP A 47 -8.445 -10.265 -5.617 1.00 0.00 C ATOM 698 CG ASP A 47 -9.597 -11.164 -6.024 1.00 0.00 C ATOM 699 OD1 ASP A 47 -10.493 -11.395 -5.185 1.00 0.00 O ATOM 700 OD2 ASP A 47 -9.602 -11.636 -7.180 1.00 0.00 O ATOM 0 H ASP A 47 -9.788 -8.025 -5.304 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.981 -10.251 -3.537 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.258 -9.539 -6.408 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.540 -10.864 -5.513 1.00 0.00 H new ATOM 705 N THR A 48 -6.397 -9.535 -3.593 1.00 0.00 N ATOM 706 CA THR A 48 -5.137 -8.948 -3.155 1.00 0.00 C ATOM 707 C THR A 48 -4.762 -7.745 -4.013 1.00 0.00 C ATOM 708 O THR A 48 -4.597 -6.629 -3.521 1.00 0.00 O ATOM 709 CB THR A 48 -3.991 -9.977 -3.204 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.883 -10.650 -1.945 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.670 -9.300 -3.538 1.00 0.00 C ATOM 0 H THR A 48 -6.383 -10.552 -3.673 1.00 0.00 H new ATOM 0 HA THR A 48 -5.281 -8.624 -2.124 1.00 0.00 H new ATOM 0 HB THR A 48 -4.217 -10.703 -3.985 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.154 -11.303 -1.985 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.876 -10.046 -3.567 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.746 -8.813 -4.510 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.440 -8.555 -2.776 1.00 0.00 H new ATOM 719 N PRO A 49 -4.624 -7.975 -5.327 1.00 0.00 N ATOM 720 CA PRO A 49 -4.268 -6.921 -6.281 1.00 0.00 C ATOM 721 C PRO A 49 -5.394 -5.911 -6.476 1.00 0.00 C ATOM 722 O PRO A 49 -5.235 -4.919 -7.186 1.00 0.00 O ATOM 723 CB PRO A 49 -4.009 -7.690 -7.579 1.00 0.00 C ATOM 724 CG PRO A 49 -4.812 -8.938 -7.446 1.00 0.00 C ATOM 725 CD PRO A 49 -4.805 -9.281 -5.982 1.00 0.00 C ATOM 0 HA PRO A 49 -3.415 -6.334 -5.940 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.317 -7.112 -8.450 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.949 -7.912 -7.703 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.830 -8.788 -7.807 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.380 -9.745 -8.038 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.736 -9.758 -5.677 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.998 -9.970 -5.734 1.00 0.00 H new ATOM 733 N GLY A 50 -6.532 -6.171 -5.840 1.00 0.00 N ATOM 734 CA GLY A 50 -7.668 -5.275 -5.957 1.00 0.00 C ATOM 735 C GLY A 50 -7.597 -4.118 -4.979 1.00 0.00 C ATOM 736 O GLY A 50 -8.028 -3.007 -5.288 1.00 0.00 O ATOM 0 H GLY A 50 -6.688 -6.986 -5.246 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.716 -4.885 -6.974 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.588 -5.835 -5.787 1.00 0.00 H new ATOM 740 N VAL A 51 -7.052 -4.379 -3.795 1.00 0.00 N ATOM 741 CA VAL A 51 -6.927 -3.352 -2.768 1.00 0.00 C ATOM 742 C VAL A 51 -5.796 -2.382 -3.096 1.00 0.00 C ATOM 743 O VAL A 51 -5.778 -1.249 -2.615 1.00 0.00 O ATOM 744 CB VAL A 51 -6.670 -3.972 -1.382 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.295 -4.621 -1.333 1.00 0.00 C ATOM 746 CG2 VAL A 51 -6.810 -2.918 -0.293 1.00 0.00 C ATOM 0 H VAL A 51 -6.690 -5.293 -3.523 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.873 -2.810 -2.746 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.417 -4.746 -1.206 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.132 -5.053 -0.346 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.236 -5.406 -2.087 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.531 -3.869 -1.531 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.625 -3.373 0.680 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.087 -2.120 -0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.818 -2.504 -0.314 1.00 0.00 H new ATOM 756 N ILE A 52 -4.856 -2.835 -3.918 1.00 0.00 N ATOM 757 CA ILE A 52 -3.723 -2.007 -4.312 1.00 0.00 C ATOM 758 C ILE A 52 -4.135 -0.968 -5.349 1.00 0.00 C ATOM 759 O ILE A 52 -3.788 0.208 -5.236 1.00 0.00 O ATOM 760 CB ILE A 52 -2.575 -2.859 -4.885 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.271 -4.036 -3.955 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.333 -2.005 -5.090 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.463 -5.133 -4.613 1.00 0.00 C ATOM 0 H ILE A 52 -4.856 -3.771 -4.324 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.375 -1.501 -3.412 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.884 -3.255 -5.853 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.729 -3.669 -3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.210 -4.455 -3.593 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.531 -2.621 -5.495 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.558 -1.197 -5.787 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.020 -1.583 -4.135 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.285 -5.934 -3.896 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.013 -5.527 -5.468 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.508 -4.729 -4.950 1.00 0.00 H new ATOM 775 N ARG A 53 -4.880 -1.409 -6.357 1.00 0.00 N ATOM 776 CA ARG A 53 -5.341 -0.517 -7.414 1.00 0.00 C ATOM 777 C ARG A 53 -6.176 0.623 -6.838 1.00 0.00 C ATOM 778 O ARG A 53 -6.360 1.657 -7.480 1.00 0.00 O ATOM 779 CB ARG A 53 -6.162 -1.294 -8.445 1.00 0.00 C ATOM 780 CG ARG A 53 -6.914 -0.404 -9.421 1.00 0.00 C ATOM 781 CD ARG A 53 -7.278 -1.154 -10.693 1.00 0.00 C ATOM 782 NE ARG A 53 -8.161 -0.374 -11.555 1.00 0.00 N ATOM 783 CZ ARG A 53 -8.689 -0.840 -12.681 1.00 0.00 C ATOM 784 NH1 ARG A 53 -8.425 -2.078 -13.078 1.00 0.00 N ATOM 785 NH2 ARG A 53 -9.483 -0.069 -13.412 1.00 0.00 N ATOM 0 H ARG A 53 -5.177 -2.379 -6.464 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.465 -0.092 -7.903 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.497 -1.952 -9.005 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.876 -1.931 -7.923 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.821 -0.028 -8.947 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.302 0.462 -9.671 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -6.368 -1.405 -11.238 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.764 -2.094 -10.433 1.00 0.00 H new ATOM 0 HE ARG A 53 -8.385 0.582 -11.277 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -7.815 -2.674 -12.518 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -8.832 -2.434 -13.943 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -9.689 0.883 -13.110 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.888 -0.428 -14.277 1.00 0.00 H new ATOM 799 N ARG A 54 -6.679 0.425 -5.624 1.00 0.00 N ATOM 800 CA ARG A 54 -7.496 1.435 -4.962 1.00 0.00 C ATOM 801 C ARG A 54 -6.634 2.353 -4.100 1.00 0.00 C ATOM 802 O ARG A 54 -6.536 3.553 -4.357 1.00 0.00 O ATOM 803 CB ARG A 54 -8.570 0.769 -4.100 1.00 0.00 C ATOM 804 CG ARG A 54 -9.870 0.505 -4.842 1.00 0.00 C ATOM 805 CD ARG A 54 -10.832 1.675 -4.714 1.00 0.00 C ATOM 806 NE ARG A 54 -10.657 2.647 -5.790 1.00 0.00 N ATOM 807 CZ ARG A 54 -9.780 3.644 -5.745 1.00 0.00 C ATOM 808 NH1 ARG A 54 -9.001 3.798 -4.683 1.00 0.00 N ATOM 809 NH2 ARG A 54 -9.680 4.488 -6.764 1.00 0.00 N ATOM 0 H ARG A 54 -6.535 -0.425 -5.079 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.979 2.036 -5.732 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.182 -0.175 -3.717 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.776 1.403 -3.238 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.658 0.320 -5.895 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.338 -0.397 -4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.857 1.304 -4.723 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.679 2.166 -3.753 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.240 2.555 -6.622 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.074 3.150 -3.898 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -8.328 4.564 -4.651 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.277 4.372 -7.583 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.006 5.253 -6.728 1.00 0.00 H new ATOM 823 N VAL A 55 -6.009 1.780 -3.075 1.00 0.00 N ATOM 824 CA VAL A 55 -5.155 2.545 -2.176 1.00 0.00 C ATOM 825 C VAL A 55 -4.134 3.368 -2.954 1.00 0.00 C ATOM 826 O VAL A 55 -3.789 4.482 -2.561 1.00 0.00 O ATOM 827 CB VAL A 55 -4.411 1.624 -1.190 1.00 0.00 C ATOM 828 CG1 VAL A 55 -3.373 0.786 -1.920 1.00 0.00 C ATOM 829 CG2 VAL A 55 -3.764 2.443 -0.082 1.00 0.00 C ATOM 0 H VAL A 55 -6.079 0.788 -2.848 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.806 3.216 -1.616 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.134 0.947 -0.736 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.858 0.142 -1.207 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.866 0.172 -2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.650 1.443 -2.404 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.243 1.777 0.606 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.052 3.145 -0.517 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.533 2.994 0.459 1.00 0.00 H new ATOM 839 N SER A 56 -3.655 2.811 -4.062 1.00 0.00 N ATOM 840 CA SER A 56 -2.671 3.492 -4.895 1.00 0.00 C ATOM 841 C SER A 56 -3.205 4.837 -5.378 1.00 0.00 C ATOM 842 O SER A 56 -2.481 5.832 -5.401 1.00 0.00 O ATOM 843 CB SER A 56 -2.296 2.619 -6.095 1.00 0.00 C ATOM 844 OG SER A 56 -3.367 2.534 -7.019 1.00 0.00 O ATOM 0 H SER A 56 -3.932 1.891 -4.403 1.00 0.00 H new ATOM 0 HA SER A 56 -1.781 3.670 -4.291 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.417 3.033 -6.589 1.00 0.00 H new ATOM 0 HB3 SER A 56 -2.028 1.620 -5.752 1.00 0.00 H new ATOM 0 HG SER A 56 -3.102 1.972 -7.777 1.00 0.00 H new ATOM 850 N GLN A 57 -4.477 4.857 -5.764 1.00 0.00 N ATOM 851 CA GLN A 57 -5.108 6.079 -6.247 1.00 0.00 C ATOM 852 C GLN A 57 -5.307 7.076 -5.110 1.00 0.00 C ATOM 853 O GLN A 57 -5.158 8.284 -5.296 1.00 0.00 O ATOM 854 CB GLN A 57 -6.453 5.759 -6.901 1.00 0.00 C ATOM 855 CG GLN A 57 -6.334 5.304 -8.347 1.00 0.00 C ATOM 856 CD GLN A 57 -6.178 6.463 -9.312 1.00 0.00 C ATOM 857 OE1 GLN A 57 -5.910 7.594 -8.905 1.00 0.00 O ATOM 858 NE2 GLN A 57 -6.345 6.187 -10.600 1.00 0.00 N ATOM 0 H GLN A 57 -5.090 4.042 -5.752 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.449 6.529 -6.989 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.952 4.981 -6.324 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.088 6.644 -6.858 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.478 4.637 -8.445 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.219 4.728 -8.617 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -6.566 5.235 -10.893 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -6.252 6.927 -11.296 1.00 0.00 H new ATOM 867 N LEU A 58 -5.645 6.562 -3.932 1.00 0.00 N ATOM 868 CA LEU A 58 -5.865 7.407 -2.763 1.00 0.00 C ATOM 869 C LEU A 58 -4.633 8.256 -2.466 1.00 0.00 C ATOM 870 O LEU A 58 -4.743 9.447 -2.172 1.00 0.00 O ATOM 871 CB LEU A 58 -6.212 6.548 -1.546 1.00 0.00 C ATOM 872 CG LEU A 58 -6.460 7.303 -0.240 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.758 8.092 -0.318 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.490 6.338 0.936 1.00 0.00 C ATOM 0 H LEU A 58 -5.773 5.565 -3.761 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.700 8.074 -2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.103 5.965 -1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.400 5.839 -1.384 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.641 8.005 -0.087 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.918 8.623 0.620 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.699 8.810 -1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.589 7.409 -0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.668 6.893 1.857 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.289 5.611 0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.535 5.818 1.004 1.00 0.00 H new ATOM 886 N PHE A 59 -3.460 7.636 -2.545 1.00 0.00 N ATOM 887 CA PHE A 59 -2.207 8.335 -2.286 1.00 0.00 C ATOM 888 C PHE A 59 -1.406 8.511 -3.572 1.00 0.00 C ATOM 889 O PHE A 59 -0.177 8.436 -3.567 1.00 0.00 O ATOM 890 CB PHE A 59 -1.376 7.569 -1.254 1.00 0.00 C ATOM 891 CG PHE A 59 -2.180 7.066 -0.090 1.00 0.00 C ATOM 892 CD1 PHE A 59 -3.063 7.904 0.572 1.00 0.00 C ATOM 893 CD2 PHE A 59 -2.053 5.756 0.343 1.00 0.00 C ATOM 894 CE1 PHE A 59 -3.804 7.444 1.644 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.791 5.291 1.415 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.669 6.136 2.066 1.00 0.00 C ATOM 0 H PHE A 59 -3.351 6.651 -2.786 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.445 9.322 -1.890 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.893 6.724 -1.744 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.583 8.219 -0.884 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.173 8.928 0.247 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.369 5.091 -0.163 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.489 8.107 2.152 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.681 4.268 1.744 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.248 5.775 2.903 1.00 0.00 H new ATOM 906 N HIS A 60 -2.111 8.745 -4.674 1.00 0.00 N ATOM 907 CA HIS A 60 -1.467 8.932 -5.969 1.00 0.00 C ATOM 908 C HIS A 60 -0.360 9.978 -5.879 1.00 0.00 C ATOM 909 O HIS A 60 0.711 9.814 -6.463 1.00 0.00 O ATOM 910 CB HIS A 60 -2.496 9.351 -7.019 1.00 0.00 C ATOM 911 CG HIS A 60 -3.177 10.648 -6.706 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.922 11.022 -5.640 1.00 0.00 N flip ATOM 913 CD2 HIS A 60 -3.135 11.742 -7.544 1.00 0.00 C flip ATOM 914 CE1 HIS A 60 -4.311 12.322 -5.850 1.00 0.00 C flip ATOM 915 NE2 HIS A 60 -3.822 12.733 -7.006 1.00 0.00 N flip ATOM 0 H HIS A 60 -3.129 8.810 -4.696 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.022 7.982 -6.266 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.002 9.434 -7.987 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.249 8.568 -7.111 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.620 11.782 -8.493 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.918 12.912 -5.179 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.953 13.659 -7.414 1.00 0.00 H new ATOM 924 N GLU A 61 -0.626 11.053 -5.144 1.00 0.00 N ATOM 925 CA GLU A 61 0.348 12.126 -4.980 1.00 0.00 C ATOM 926 C GLU A 61 1.496 11.685 -4.077 1.00 0.00 C ATOM 927 O GLU A 61 2.600 12.226 -4.149 1.00 0.00 O ATOM 928 CB GLU A 61 -0.325 13.371 -4.396 1.00 0.00 C ATOM 929 CG GLU A 61 -1.295 14.043 -5.353 1.00 0.00 C ATOM 930 CD GLU A 61 -1.775 15.390 -4.846 1.00 0.00 C ATOM 931 OE1 GLU A 61 -1.012 16.056 -4.116 1.00 0.00 O ATOM 932 OE2 GLU A 61 -2.914 15.777 -5.181 1.00 0.00 O ATOM 0 H GLU A 61 -1.507 11.204 -4.653 1.00 0.00 H new ATOM 0 HA GLU A 61 0.753 12.368 -5.963 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -0.858 13.093 -3.487 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.444 14.088 -4.108 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -0.812 14.174 -6.321 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.154 13.391 -5.511 1.00 0.00 H new ATOM 939 N HIS A 62 1.228 10.699 -3.227 1.00 0.00 N ATOM 940 CA HIS A 62 2.238 10.184 -2.310 1.00 0.00 C ATOM 941 C HIS A 62 2.653 8.768 -2.698 1.00 0.00 C ATOM 942 O HIS A 62 2.151 7.779 -2.164 1.00 0.00 O ATOM 943 CB HIS A 62 1.709 10.198 -0.875 1.00 0.00 C ATOM 944 CG HIS A 62 0.988 11.460 -0.515 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.501 12.398 0.355 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.215 11.936 -0.914 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.645 13.397 0.477 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.404 13.141 -0.283 1.00 0.00 N ATOM 0 H HIS A 62 0.320 10.241 -3.154 1.00 0.00 H new ATOM 0 HA HIS A 62 3.114 10.830 -2.373 1.00 0.00 H new ATOM 0 HB2 HIS A 62 1.035 9.352 -0.737 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.543 10.057 -0.188 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.898 11.458 -1.600 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.780 14.274 1.093 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.222 13.741 -0.385 1.00 0.00 H new ATOM 957 N PRO A 63 3.592 8.666 -3.650 1.00 0.00 N ATOM 958 CA PRO A 63 4.096 7.376 -4.131 1.00 0.00 C ATOM 959 C PRO A 63 4.940 6.656 -3.085 1.00 0.00 C ATOM 960 O PRO A 63 5.178 5.453 -3.186 1.00 0.00 O ATOM 961 CB PRO A 63 4.954 7.758 -5.340 1.00 0.00 C ATOM 962 CG PRO A 63 5.374 9.163 -5.077 1.00 0.00 C ATOM 963 CD PRO A 63 4.236 9.803 -4.331 1.00 0.00 C ATOM 0 HA PRO A 63 3.286 6.685 -4.367 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.816 7.099 -5.438 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.387 7.681 -6.268 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.291 9.192 -4.489 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.576 9.691 -6.009 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.591 10.549 -3.620 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.547 10.309 -5.007 1.00 0.00 H new ATOM 971 N ASP A 64 5.389 7.401 -2.080 1.00 0.00 N ATOM 972 CA ASP A 64 6.205 6.833 -1.013 1.00 0.00 C ATOM 973 C ASP A 64 5.375 5.911 -0.126 1.00 0.00 C ATOM 974 O ASP A 64 5.850 4.864 0.317 1.00 0.00 O ATOM 975 CB ASP A 64 6.829 7.947 -0.171 1.00 0.00 C ATOM 976 CG ASP A 64 7.556 8.974 -1.017 1.00 0.00 C ATOM 977 OD1 ASP A 64 8.652 8.655 -1.525 1.00 0.00 O ATOM 978 OD2 ASP A 64 7.030 10.095 -1.171 1.00 0.00 O ATOM 0 H ASP A 64 5.202 8.399 -1.982 1.00 0.00 H new ATOM 0 HA ASP A 64 7.001 6.246 -1.471 1.00 0.00 H new ATOM 0 HB2 ASP A 64 6.049 8.443 0.406 1.00 0.00 H new ATOM 0 HB3 ASP A 64 7.526 7.511 0.544 1.00 0.00 H new ATOM 983 N LEU A 65 4.133 6.306 0.131 1.00 0.00 N ATOM 984 CA LEU A 65 3.236 5.516 0.968 1.00 0.00 C ATOM 985 C LEU A 65 2.741 4.282 0.220 1.00 0.00 C ATOM 986 O LEU A 65 2.764 3.172 0.752 1.00 0.00 O ATOM 987 CB LEU A 65 2.046 6.366 1.417 1.00 0.00 C ATOM 988 CG LEU A 65 2.245 7.174 2.700 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.260 8.331 2.761 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.095 6.279 3.922 1.00 0.00 C ATOM 0 H LEU A 65 3.724 7.169 -0.228 1.00 0.00 H new ATOM 0 HA LEU A 65 3.792 5.188 1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.794 7.056 0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.187 5.709 1.554 1.00 0.00 H new ATOM 0 HG LEU A 65 3.255 7.584 2.695 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.417 8.894 3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.415 8.986 1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.242 7.943 2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.240 6.870 4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.097 5.840 3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.840 5.485 3.885 1.00 0.00 H new ATOM 1002 N ILE A 66 2.296 4.484 -1.015 1.00 0.00 N ATOM 1003 CA ILE A 66 1.799 3.387 -1.836 1.00 0.00 C ATOM 1004 C ILE A 66 2.782 2.222 -1.850 1.00 0.00 C ATOM 1005 O ILE A 66 2.399 1.069 -1.647 1.00 0.00 O ATOM 1006 CB ILE A 66 1.538 3.841 -3.284 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.485 4.952 -3.312 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.094 2.662 -4.137 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.281 5.557 -4.683 1.00 0.00 C ATOM 0 H ILE A 66 2.269 5.397 -1.469 1.00 0.00 H new ATOM 0 HA ILE A 66 0.859 3.061 -1.391 1.00 0.00 H new ATOM 0 HB ILE A 66 2.466 4.235 -3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.464 4.551 -2.956 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.780 5.738 -2.617 1.00 0.00 H new ATOM 0 HG21 ILE A 66 0.913 2.999 -5.158 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.874 1.900 -4.139 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.176 2.241 -3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.479 6.337 -4.627 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.219 5.988 -5.034 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.044 4.783 -5.378 1.00 0.00 H new ATOM 1021 N VAL A 67 4.053 2.529 -2.090 1.00 0.00 N ATOM 1022 CA VAL A 67 5.093 1.508 -2.127 1.00 0.00 C ATOM 1023 C VAL A 67 5.306 0.890 -0.750 1.00 0.00 C ATOM 1024 O VAL A 67 5.372 -0.331 -0.610 1.00 0.00 O ATOM 1025 CB VAL A 67 6.429 2.086 -2.631 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.535 1.048 -2.520 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.290 2.579 -4.063 1.00 0.00 C ATOM 0 H VAL A 67 4.387 3.477 -2.262 1.00 0.00 H new ATOM 0 HA VAL A 67 4.755 0.737 -2.819 1.00 0.00 H new ATOM 0 HB VAL A 67 6.697 2.936 -2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.471 1.474 -2.881 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.650 0.749 -1.478 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.278 0.176 -3.122 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.243 2.984 -4.403 1.00 0.00 H new ATOM 0 HG22 VAL A 67 5.998 1.749 -4.707 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.529 3.358 -4.107 1.00 0.00 H new ATOM 1037 N GLY A 68 5.412 1.742 0.265 1.00 0.00 N ATOM 1038 CA GLY A 68 5.616 1.260 1.619 1.00 0.00 C ATOM 1039 C GLY A 68 4.589 0.223 2.026 1.00 0.00 C ATOM 1040 O GLY A 68 4.784 -0.507 2.999 1.00 0.00 O ATOM 0 H GLY A 68 5.360 2.757 0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.614 0.830 1.702 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.573 2.101 2.311 1.00 0.00 H new ATOM 1044 N PHE A 69 3.490 0.156 1.282 1.00 0.00 N ATOM 1045 CA PHE A 69 2.426 -0.798 1.573 1.00 0.00 C ATOM 1046 C PHE A 69 2.772 -2.180 1.027 1.00 0.00 C ATOM 1047 O PHE A 69 2.806 -3.161 1.769 1.00 0.00 O ATOM 1048 CB PHE A 69 1.103 -0.317 0.974 1.00 0.00 C ATOM 1049 CG PHE A 69 0.013 -1.349 1.022 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -0.600 -1.674 2.221 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.399 -1.995 -0.133 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -1.603 -2.623 2.269 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -1.402 -2.945 -0.091 1.00 0.00 C ATOM 1054 CZ PHE A 69 -2.004 -3.260 1.111 1.00 0.00 C ATOM 0 H PHE A 69 3.313 0.751 0.473 1.00 0.00 H new ATOM 0 HA PHE A 69 2.322 -0.870 2.656 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.773 0.573 1.510 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.268 -0.023 -0.062 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -0.290 -1.179 3.130 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.069 -1.753 -1.076 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -2.073 -2.866 3.211 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -1.715 -3.441 -0.998 1.00 0.00 H new ATOM 0 HZ PHE A 69 -2.787 -4.003 1.146 1.00 0.00 H new ATOM 1064 N ASN A 70 3.027 -2.249 -0.275 1.00 0.00 N ATOM 1065 CA ASN A 70 3.369 -3.511 -0.921 1.00 0.00 C ATOM 1066 C ASN A 70 4.710 -4.035 -0.417 1.00 0.00 C ATOM 1067 O ASN A 70 4.871 -5.231 -0.177 1.00 0.00 O ATOM 1068 CB ASN A 70 3.416 -3.334 -2.440 1.00 0.00 C ATOM 1069 CG ASN A 70 4.751 -2.795 -2.918 1.00 0.00 C ATOM 1070 OD1 ASN A 70 5.761 -3.500 -2.897 1.00 0.00 O ATOM 1071 ND2 ASN A 70 4.762 -1.540 -3.351 1.00 0.00 N ATOM 0 H ASN A 70 3.003 -1.446 -0.904 1.00 0.00 H new ATOM 0 HA ASN A 70 2.598 -4.239 -0.670 1.00 0.00 H new ATOM 0 HB2 ASN A 70 3.221 -4.292 -2.921 1.00 0.00 H new ATOM 0 HB3 ASN A 70 2.621 -2.655 -2.749 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.631 -1.123 -3.684 1.00 0.00 H new ATOM 0 HD22 ASN A 70 3.901 -0.993 -3.351 1.00 0.00 H new ATOM 1078 N ALA A 71 5.670 -3.130 -0.258 1.00 0.00 N ATOM 1079 CA ALA A 71 6.997 -3.499 0.220 1.00 0.00 C ATOM 1080 C ALA A 71 6.940 -4.012 1.655 1.00 0.00 C ATOM 1081 O ALA A 71 7.584 -5.004 1.997 1.00 0.00 O ATOM 1082 CB ALA A 71 7.944 -2.313 0.119 1.00 0.00 C ATOM 0 H ALA A 71 5.554 -2.136 -0.453 1.00 0.00 H new ATOM 0 HA ALA A 71 7.373 -4.304 -0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.931 -2.604 0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 71 8.017 -1.993 -0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.564 -1.491 0.726 1.00 0.00 H new ATOM 1088 N PHE A 72 6.165 -3.330 2.492 1.00 0.00 N ATOM 1089 CA PHE A 72 6.026 -3.716 3.891 1.00 0.00 C ATOM 1090 C PHE A 72 5.289 -5.046 4.018 1.00 0.00 C ATOM 1091 O PHE A 72 5.740 -5.955 4.717 1.00 0.00 O ATOM 1092 CB PHE A 72 5.278 -2.631 4.670 1.00 0.00 C ATOM 1093 CG PHE A 72 4.862 -3.060 6.048 1.00 0.00 C ATOM 1094 CD1 PHE A 72 5.802 -3.205 7.056 1.00 0.00 C ATOM 1095 CD2 PHE A 72 3.532 -3.319 6.335 1.00 0.00 C ATOM 1096 CE1 PHE A 72 5.421 -3.600 8.324 1.00 0.00 C ATOM 1097 CE2 PHE A 72 3.145 -3.715 7.601 1.00 0.00 C ATOM 1098 CZ PHE A 72 4.091 -3.855 8.598 1.00 0.00 C ATOM 0 H PHE A 72 5.624 -2.507 2.226 1.00 0.00 H new ATOM 0 HA PHE A 72 7.025 -3.832 4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 72 5.913 -1.749 4.749 1.00 0.00 H new ATOM 0 HB3 PHE A 72 4.392 -2.336 4.107 1.00 0.00 H new ATOM 0 HD1 PHE A 72 6.843 -3.007 6.848 1.00 0.00 H new ATOM 0 HD2 PHE A 72 2.788 -3.210 5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 72 6.163 -3.709 9.101 1.00 0.00 H new ATOM 0 HE2 PHE A 72 2.105 -3.915 7.811 1.00 0.00 H new ATOM 0 HZ PHE A 72 3.792 -4.163 9.589 1.00 0.00 H new ATOM 1108 N LEU A 73 4.154 -5.154 3.337 1.00 0.00 N ATOM 1109 CA LEU A 73 3.353 -6.373 3.372 1.00 0.00 C ATOM 1110 C LEU A 73 4.244 -7.607 3.476 1.00 0.00 C ATOM 1111 O LEU A 73 5.229 -7.754 2.751 1.00 0.00 O ATOM 1112 CB LEU A 73 2.476 -6.467 2.123 1.00 0.00 C ATOM 1113 CG LEU A 73 1.339 -7.489 2.176 1.00 0.00 C ATOM 1114 CD1 LEU A 73 0.115 -6.890 2.852 1.00 0.00 C ATOM 1115 CD2 LEU A 73 0.994 -7.976 0.777 1.00 0.00 C ATOM 0 H LEU A 73 3.767 -4.412 2.754 1.00 0.00 H new ATOM 0 HA LEU A 73 2.714 -6.333 4.254 1.00 0.00 H new ATOM 0 HB2 LEU A 73 2.046 -5.484 1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 73 3.114 -6.707 1.273 1.00 0.00 H new ATOM 0 HG LEU A 73 1.671 -8.344 2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.684 -7.631 2.881 1.00 0.00 H new ATOM 0 HD12 LEU A 73 0.370 -6.592 3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -0.220 -6.017 2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 73 0.183 -8.702 0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 73 0.681 -7.131 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.870 -8.445 0.329 1.00 0.00 H new