USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 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 -140:sc= -0.391 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.181 F(o=-0.79,f=-0.18) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 161:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.44 K(o=-1.4,f=-2.4) USER MOD Single : A 38 MET CE :methyl -126:sc= -2.33 (180deg=-4.33!) 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 180:sc= 0 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 -76:sc= 0.676 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 60 HIS : no HD1:sc= -2.24! C(o=-2.2!,f=-3!) USER MOD Single : A 62 HIS : no HD1:sc= -1 X(o=-1,f=-0.54) USER MOD Single : A 70 ASN : amide:sc= -0.48 X(o=-0.48,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.670 -0.068 8.657 1.00 0.00 N ATOM 187 CA TYR A 16 2.388 0.893 7.597 1.00 0.00 C ATOM 188 C TYR A 16 1.011 1.523 7.786 1.00 0.00 C ATOM 189 O TYR A 16 0.727 2.595 7.250 1.00 0.00 O ATOM 190 CB TYR A 16 2.467 0.213 6.229 1.00 0.00 C ATOM 191 CG TYR A 16 1.897 1.048 5.105 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.525 1.131 4.900 1.00 0.00 C ATOM 193 CD2 TYR A 16 2.731 1.755 4.247 1.00 0.00 C ATOM 194 CE1 TYR A 16 0.000 1.892 3.874 1.00 0.00 C ATOM 195 CE2 TYR A 16 2.215 2.520 3.219 1.00 0.00 C ATOM 196 CZ TYR A 16 0.849 2.585 3.036 1.00 0.00 C ATOM 197 OH TYR A 16 0.330 3.345 2.013 1.00 0.00 O ATOM 0 HA TYR A 16 3.139 1.682 7.647 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.509 -0.018 6.007 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.933 -0.736 6.273 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.143 0.591 5.555 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.801 1.705 4.386 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.069 1.944 3.729 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.877 3.064 2.562 1.00 0.00 H new ATOM 0 HH TYR A 16 0.888 3.243 1.214 1.00 0.00 H new ATOM 207 N LEU A 17 0.160 0.850 8.553 1.00 0.00 N ATOM 208 CA LEU A 17 -1.188 1.342 8.815 1.00 0.00 C ATOM 209 C LEU A 17 -1.149 2.613 9.658 1.00 0.00 C ATOM 210 O LEU A 17 -1.731 3.633 9.289 1.00 0.00 O ATOM 211 CB LEU A 17 -2.015 0.270 9.526 1.00 0.00 C ATOM 212 CG LEU A 17 -3.526 0.327 9.299 1.00 0.00 C ATOM 213 CD1 LEU A 17 -4.052 1.729 9.560 1.00 0.00 C ATOM 214 CD2 LEU A 17 -3.869 -0.120 7.885 1.00 0.00 C ATOM 0 H LEU A 17 0.380 -0.038 9.004 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.655 1.576 7.858 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.656 -0.708 9.206 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.826 0.344 10.597 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.006 -0.355 10.001 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.129 1.750 9.393 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.839 2.012 10.591 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.566 2.432 8.883 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.948 -0.073 7.740 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.378 0.537 7.167 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.527 -1.144 7.734 1.00 0.00 H new ATOM 226 N ASP A 18 -0.457 2.545 10.790 1.00 0.00 N ATOM 227 CA ASP A 18 -0.339 3.691 11.684 1.00 0.00 C ATOM 228 C ASP A 18 0.207 4.906 10.941 1.00 0.00 C ATOM 229 O ASP A 18 -0.263 6.026 11.135 1.00 0.00 O ATOM 230 CB ASP A 18 0.569 3.350 12.867 1.00 0.00 C ATOM 231 CG ASP A 18 0.633 4.468 13.889 1.00 0.00 C ATOM 232 OD1 ASP A 18 0.543 5.647 13.485 1.00 0.00 O ATOM 233 OD2 ASP A 18 0.771 4.165 15.092 1.00 0.00 O ATOM 0 H ASP A 18 0.031 1.708 11.110 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.334 3.933 12.058 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.207 2.442 13.349 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.574 3.138 12.501 1.00 0.00 H new ATOM 238 N GLN A 19 1.204 4.675 10.092 1.00 0.00 N ATOM 239 CA GLN A 19 1.815 5.752 9.322 1.00 0.00 C ATOM 240 C GLN A 19 0.757 6.551 8.569 1.00 0.00 C ATOM 241 O GLN A 19 0.731 7.780 8.632 1.00 0.00 O ATOM 242 CB GLN A 19 2.840 5.185 8.337 1.00 0.00 C ATOM 243 CG GLN A 19 4.195 4.903 8.965 1.00 0.00 C ATOM 244 CD GLN A 19 4.935 6.169 9.350 1.00 0.00 C ATOM 245 OE1 GLN A 19 4.719 6.632 10.576 1.00 0.00 O flip ATOM 246 NE2 GLN A 19 5.692 6.726 8.554 1.00 0.00 N flip ATOM 0 H GLN A 19 1.605 3.753 9.920 1.00 0.00 H new ATOM 0 HA GLN A 19 2.321 6.420 10.018 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.448 4.262 7.909 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.969 5.889 7.515 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.059 4.283 9.851 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.803 4.330 8.265 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.829 6.336 7.622 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.182 7.578 8.827 1.00 0.00 H new ATOM 255 N VAL A 20 -0.115 5.845 7.856 1.00 0.00 N ATOM 256 CA VAL A 20 -1.176 6.489 7.091 1.00 0.00 C ATOM 257 C VAL A 20 -1.967 7.461 7.959 1.00 0.00 C ATOM 258 O VAL A 20 -2.180 8.614 7.583 1.00 0.00 O ATOM 259 CB VAL A 20 -2.144 5.451 6.490 1.00 0.00 C ATOM 260 CG1 VAL A 20 -3.246 6.142 5.702 1.00 0.00 C ATOM 261 CG2 VAL A 20 -1.388 4.464 5.613 1.00 0.00 C ATOM 0 H VAL A 20 -0.107 4.827 7.792 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.694 7.038 6.282 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.607 4.896 7.306 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.920 5.393 5.285 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.805 6.805 6.363 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.805 6.724 4.893 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.086 3.738 5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.896 5.001 4.802 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.639 3.945 6.211 1.00 0.00 H new ATOM 271 N LYS A 21 -2.400 6.989 9.123 1.00 0.00 N ATOM 272 CA LYS A 21 -3.166 7.817 10.047 1.00 0.00 C ATOM 273 C LYS A 21 -2.425 9.113 10.359 1.00 0.00 C ATOM 274 O LYS A 21 -3.008 10.197 10.317 1.00 0.00 O ATOM 275 CB LYS A 21 -3.441 7.050 11.343 1.00 0.00 C ATOM 276 CG LYS A 21 -4.426 7.748 12.265 1.00 0.00 C ATOM 277 CD LYS A 21 -4.294 7.255 13.696 1.00 0.00 C ATOM 278 CE LYS A 21 -3.283 8.079 14.479 1.00 0.00 C ATOM 279 NZ LYS A 21 -2.628 7.280 15.551 1.00 0.00 N ATOM 0 H LYS A 21 -2.233 6.037 9.449 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.114 8.067 9.571 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.826 6.061 11.095 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.501 6.902 11.874 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.256 8.824 12.233 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.442 7.575 11.912 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.265 7.303 14.190 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.989 6.209 13.695 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.524 8.465 13.798 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.782 8.941 14.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.946 7.877 16.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.349 6.933 16.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.130 6.472 15.126 1.00 0.00 H new ATOM 293 N ILE A 22 -1.139 8.995 10.669 1.00 0.00 N ATOM 294 CA ILE A 22 -0.319 10.158 10.984 1.00 0.00 C ATOM 295 C ILE A 22 -0.296 11.145 9.823 1.00 0.00 C ATOM 296 O ILE A 22 -0.608 12.324 9.991 1.00 0.00 O ATOM 297 CB ILE A 22 1.126 9.751 11.327 1.00 0.00 C ATOM 298 CG1 ILE A 22 1.146 8.849 12.563 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.984 10.987 11.553 1.00 0.00 C ATOM 300 CD1 ILE A 22 2.497 8.223 12.832 1.00 0.00 C ATOM 0 H ILE A 22 -0.642 8.105 10.709 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.769 10.636 11.854 1.00 0.00 H new ATOM 0 HB ILE A 22 1.540 9.193 10.487 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.845 9.432 13.433 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.406 8.058 12.438 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.003 10.684 11.795 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.991 11.595 10.648 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.573 11.569 12.378 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.437 7.597 13.722 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.792 7.613 11.978 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.237 9.008 12.989 1.00 0.00 H new ATOM 312 N ARG A 23 0.075 10.655 8.644 1.00 0.00 N ATOM 313 CA ARG A 23 0.138 11.495 7.454 1.00 0.00 C ATOM 314 C ARG A 23 -1.170 12.253 7.252 1.00 0.00 C ATOM 315 O ARG A 23 -1.171 13.465 7.040 1.00 0.00 O ATOM 316 CB ARG A 23 0.442 10.644 6.219 1.00 0.00 C ATOM 317 CG ARG A 23 0.829 11.460 4.997 1.00 0.00 C ATOM 318 CD ARG A 23 2.253 11.982 5.104 1.00 0.00 C ATOM 319 NE ARG A 23 2.684 12.651 3.879 1.00 0.00 N ATOM 320 CZ ARG A 23 3.954 12.927 3.600 1.00 0.00 C ATOM 321 NH1 ARG A 23 4.911 12.593 4.454 1.00 0.00 N ATOM 322 NH2 ARG A 23 4.267 13.538 2.465 1.00 0.00 N ATOM 0 H ARG A 23 0.336 9.681 8.488 1.00 0.00 H new ATOM 0 HA ARG A 23 0.940 12.220 7.595 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.251 9.953 6.455 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.433 10.040 5.980 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.732 10.845 4.102 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.141 12.298 4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.322 12.677 5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.927 11.154 5.321 1.00 0.00 H new ATOM 0 HE ARG A 23 1.972 12.921 3.201 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.674 12.123 5.328 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.885 12.806 4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.533 13.796 1.806 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.242 13.749 2.252 1.00 0.00 H new ATOM 336 N PHE A 24 -2.283 11.530 7.320 1.00 0.00 N ATOM 337 CA PHE A 24 -3.599 12.133 7.144 1.00 0.00 C ATOM 338 C PHE A 24 -4.260 12.401 8.493 1.00 0.00 C ATOM 339 O PHE A 24 -5.468 12.229 8.651 1.00 0.00 O ATOM 340 CB PHE A 24 -4.492 11.223 6.298 1.00 0.00 C ATOM 341 CG PHE A 24 -3.988 11.024 4.897 1.00 0.00 C ATOM 342 CD1 PHE A 24 -4.284 11.943 3.903 1.00 0.00 C ATOM 343 CD2 PHE A 24 -3.218 9.919 4.574 1.00 0.00 C ATOM 344 CE1 PHE A 24 -3.823 11.762 2.613 1.00 0.00 C ATOM 345 CE2 PHE A 24 -2.754 9.732 3.286 1.00 0.00 C ATOM 346 CZ PHE A 24 -3.055 10.656 2.304 1.00 0.00 C ATOM 0 H PHE A 24 -2.300 10.525 7.496 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.468 13.084 6.628 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.575 10.252 6.787 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.495 11.647 6.258 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.882 12.811 4.139 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.977 9.195 5.338 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.063 12.485 1.847 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.157 8.864 3.047 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.691 10.514 1.297 1.00 0.00 H new ATOM 356 N GLY A 25 -3.457 12.822 9.466 1.00 0.00 N ATOM 357 CA GLY A 25 -3.980 13.106 10.789 1.00 0.00 C ATOM 358 C GLY A 25 -5.063 14.167 10.769 1.00 0.00 C ATOM 359 O GLY A 25 -6.100 14.017 11.415 1.00 0.00 O ATOM 0 H GLY A 25 -2.453 12.971 9.361 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.381 12.190 11.222 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.166 13.434 11.435 1.00 0.00 H new ATOM 363 N SER A 26 -4.822 15.243 10.027 1.00 0.00 N ATOM 364 CA SER A 26 -5.783 16.336 9.931 1.00 0.00 C ATOM 365 C SER A 26 -6.683 16.161 8.711 1.00 0.00 C ATOM 366 O SER A 26 -7.617 16.934 8.500 1.00 0.00 O ATOM 367 CB SER A 26 -5.054 17.678 9.852 1.00 0.00 C ATOM 368 OG SER A 26 -4.440 17.853 8.587 1.00 0.00 O ATOM 0 H SER A 26 -3.970 15.381 9.484 1.00 0.00 H new ATOM 0 HA SER A 26 -6.405 16.321 10.826 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.759 18.489 10.032 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.299 17.732 10.636 1.00 0.00 H new ATOM 0 HG SER A 26 -3.982 18.719 8.562 1.00 0.00 H new ATOM 374 N ASP A 27 -6.394 15.140 7.912 1.00 0.00 N ATOM 375 CA ASP A 27 -7.177 14.862 6.714 1.00 0.00 C ATOM 376 C ASP A 27 -8.029 13.611 6.900 1.00 0.00 C ATOM 377 O ASP A 27 -7.679 12.518 6.453 1.00 0.00 O ATOM 378 CB ASP A 27 -6.255 14.690 5.505 1.00 0.00 C ATOM 379 CG ASP A 27 -5.885 16.015 4.867 1.00 0.00 C ATOM 380 OD1 ASP A 27 -6.759 16.623 4.214 1.00 0.00 O ATOM 381 OD2 ASP A 27 -4.722 16.443 5.018 1.00 0.00 O ATOM 0 H ASP A 27 -5.623 14.491 8.072 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.840 15.709 6.539 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.347 14.173 5.815 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.745 14.058 4.765 1.00 0.00 H new ATOM 386 N PRO A 28 -9.176 13.771 7.577 1.00 0.00 N ATOM 387 CA PRO A 28 -10.103 12.666 7.838 1.00 0.00 C ATOM 388 C PRO A 28 -10.803 12.184 6.572 1.00 0.00 C ATOM 389 O PRO A 28 -11.235 11.035 6.489 1.00 0.00 O ATOM 390 CB PRO A 28 -11.116 13.274 8.811 1.00 0.00 C ATOM 391 CG PRO A 28 -11.075 14.738 8.534 1.00 0.00 C ATOM 392 CD PRO A 28 -9.657 15.045 8.138 1.00 0.00 C ATOM 0 HA PRO A 28 -9.589 11.788 8.230 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -12.114 12.868 8.648 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.849 13.059 9.846 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.769 15.004 7.737 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.367 15.310 9.415 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.610 15.850 7.405 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.059 15.358 8.994 1.00 0.00 H new ATOM 400 N ALA A 29 -10.912 13.071 5.588 1.00 0.00 N ATOM 401 CA ALA A 29 -11.558 12.735 4.325 1.00 0.00 C ATOM 402 C ALA A 29 -10.801 11.629 3.599 1.00 0.00 C ATOM 403 O ALA A 29 -11.369 10.589 3.264 1.00 0.00 O ATOM 404 CB ALA A 29 -11.666 13.970 3.443 1.00 0.00 C ATOM 0 H ALA A 29 -10.561 14.027 5.641 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.561 12.369 4.544 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.150 13.705 2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.256 14.731 3.953 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.669 14.360 3.240 1.00 0.00 H new ATOM 410 N THR A 30 -9.514 11.859 3.356 1.00 0.00 N ATOM 411 CA THR A 30 -8.679 10.883 2.667 1.00 0.00 C ATOM 412 C THR A 30 -8.679 9.546 3.400 1.00 0.00 C ATOM 413 O THR A 30 -8.829 8.490 2.784 1.00 0.00 O ATOM 414 CB THR A 30 -7.228 11.381 2.531 1.00 0.00 C ATOM 415 OG1 THR A 30 -7.184 12.536 1.686 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.334 10.292 1.956 1.00 0.00 C ATOM 0 H THR A 30 -9.027 12.714 3.627 1.00 0.00 H new ATOM 0 HA THR A 30 -9.104 10.749 1.672 1.00 0.00 H new ATOM 0 HB THR A 30 -6.862 11.643 3.524 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.345 13.019 1.836 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.314 10.667 1.869 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.347 9.425 2.616 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.700 10.004 0.971 1.00 0.00 H new ATOM 424 N TYR A 31 -8.510 9.598 4.716 1.00 0.00 N ATOM 425 CA TYR A 31 -8.489 8.390 5.532 1.00 0.00 C ATOM 426 C TYR A 31 -9.764 7.576 5.335 1.00 0.00 C ATOM 427 O TYR A 31 -9.714 6.369 5.101 1.00 0.00 O ATOM 428 CB TYR A 31 -8.324 8.750 7.010 1.00 0.00 C ATOM 429 CG TYR A 31 -7.671 7.660 7.830 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.433 7.141 7.471 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.291 7.151 8.964 1.00 0.00 C ATOM 432 CE1 TYR A 31 -5.833 6.145 8.217 1.00 0.00 C ATOM 433 CE2 TYR A 31 -7.698 6.156 9.716 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.469 5.656 9.339 1.00 0.00 C ATOM 435 OH TYR A 31 -5.874 4.665 10.085 1.00 0.00 O ATOM 0 H TYR A 31 -8.386 10.464 5.241 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.640 7.784 5.215 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.728 9.659 7.089 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.304 8.973 7.432 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.931 7.523 6.594 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.253 7.540 9.263 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.871 5.751 7.923 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.194 5.771 10.595 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.452 4.434 10.842 1.00 0.00 H new ATOM 445 N ASN A 32 -10.907 8.247 5.430 1.00 0.00 N ATOM 446 CA ASN A 32 -12.197 7.588 5.262 1.00 0.00 C ATOM 447 C ASN A 32 -12.198 6.705 4.018 1.00 0.00 C ATOM 448 O ASN A 32 -12.526 5.521 4.085 1.00 0.00 O ATOM 449 CB ASN A 32 -13.316 8.627 5.165 1.00 0.00 C ATOM 450 CG ASN A 32 -13.466 9.436 6.438 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.052 9.004 7.514 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.060 10.618 6.322 1.00 0.00 N ATOM 0 H ASN A 32 -10.966 9.247 5.622 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.371 6.958 6.134 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -13.112 9.300 4.332 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.257 8.124 4.945 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -14.188 11.207 7.145 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -14.388 10.937 5.410 1.00 0.00 H new ATOM 459 N GLY A 33 -11.829 7.290 2.883 1.00 0.00 N ATOM 460 CA GLY A 33 -11.794 6.542 1.640 1.00 0.00 C ATOM 461 C GLY A 33 -11.016 5.247 1.764 1.00 0.00 C ATOM 462 O GLY A 33 -11.412 4.221 1.211 1.00 0.00 O ATOM 0 H GLY A 33 -11.554 8.269 2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.813 6.321 1.324 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.345 7.159 0.861 1.00 0.00 H new ATOM 466 N PHE A 34 -9.905 5.294 2.491 1.00 0.00 N ATOM 467 CA PHE A 34 -9.067 4.115 2.684 1.00 0.00 C ATOM 468 C PHE A 34 -9.833 3.018 3.417 1.00 0.00 C ATOM 469 O PHE A 34 -9.719 1.837 3.086 1.00 0.00 O ATOM 470 CB PHE A 34 -7.805 4.483 3.467 1.00 0.00 C ATOM 471 CG PHE A 34 -6.961 3.297 3.835 1.00 0.00 C ATOM 472 CD1 PHE A 34 -6.426 2.479 2.853 1.00 0.00 C ATOM 473 CD2 PHE A 34 -6.702 2.999 5.163 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.650 1.386 3.189 1.00 0.00 C ATOM 475 CE2 PHE A 34 -5.926 1.908 5.505 1.00 0.00 C ATOM 476 CZ PHE A 34 -5.398 1.101 4.516 1.00 0.00 C ATOM 0 H PHE A 34 -9.564 6.135 2.956 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.780 3.739 1.702 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.207 5.174 2.873 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -8.092 5.011 4.376 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.618 2.698 1.813 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.112 3.627 5.940 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.241 0.755 2.414 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.733 1.687 6.544 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.789 0.249 4.780 1.00 0.00 H new ATOM 486 N LEU A 35 -10.614 3.416 4.416 1.00 0.00 N ATOM 487 CA LEU A 35 -11.399 2.468 5.198 1.00 0.00 C ATOM 488 C LEU A 35 -12.414 1.745 4.318 1.00 0.00 C ATOM 489 O LEU A 35 -12.473 0.516 4.304 1.00 0.00 O ATOM 490 CB LEU A 35 -12.118 3.189 6.339 1.00 0.00 C ATOM 491 CG LEU A 35 -11.250 3.590 7.533 1.00 0.00 C ATOM 492 CD1 LEU A 35 -11.989 4.577 8.423 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.835 2.361 8.327 1.00 0.00 C ATOM 0 H LEU A 35 -10.720 4.389 4.703 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.717 1.728 5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.585 4.088 5.937 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.921 2.546 6.699 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.350 4.076 7.156 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.356 4.851 9.267 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.235 5.471 7.849 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.907 4.118 8.792 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.218 2.665 9.173 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.724 1.847 8.693 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.265 1.689 7.686 1.00 0.00 H new ATOM 505 N GLU A 36 -13.210 2.517 3.585 1.00 0.00 N ATOM 506 CA GLU A 36 -14.221 1.949 2.701 1.00 0.00 C ATOM 507 C GLU A 36 -13.635 0.822 1.856 1.00 0.00 C ATOM 508 O GLU A 36 -14.301 -0.177 1.587 1.00 0.00 O ATOM 509 CB GLU A 36 -14.803 3.034 1.792 1.00 0.00 C ATOM 510 CG GLU A 36 -15.582 4.102 2.541 1.00 0.00 C ATOM 511 CD GLU A 36 -16.339 5.031 1.611 1.00 0.00 C ATOM 512 OE1 GLU A 36 -17.425 4.638 1.135 1.00 0.00 O ATOM 513 OE2 GLU A 36 -15.846 6.150 1.359 1.00 0.00 O ATOM 0 H GLU A 36 -13.174 3.536 3.586 1.00 0.00 H new ATOM 0 HA GLU A 36 -15.018 1.538 3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -13.991 3.508 1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -15.458 2.567 1.056 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.286 3.623 3.222 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -14.894 4.687 3.152 1.00 0.00 H new ATOM 520 N ILE A 37 -12.384 0.992 1.440 1.00 0.00 N ATOM 521 CA ILE A 37 -11.708 -0.010 0.626 1.00 0.00 C ATOM 522 C ILE A 37 -11.484 -1.297 1.412 1.00 0.00 C ATOM 523 O ILE A 37 -11.663 -2.396 0.888 1.00 0.00 O ATOM 524 CB ILE A 37 -10.351 0.506 0.110 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.553 1.732 -0.782 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.620 -0.593 -0.647 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.389 2.697 -0.755 1.00 0.00 C ATOM 0 H ILE A 37 -11.819 1.814 1.653 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.357 -0.215 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.741 0.799 0.965 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.717 1.402 -1.808 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.456 2.255 -0.467 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.663 -0.213 -1.005 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.449 -1.440 0.017 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.224 -0.914 -1.496 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.602 3.542 -1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.238 3.056 0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.488 2.189 -1.098 1.00 0.00 H new ATOM 539 N MET A 38 -11.093 -1.153 2.674 1.00 0.00 N ATOM 540 CA MET A 38 -10.848 -2.304 3.534 1.00 0.00 C ATOM 541 C MET A 38 -12.114 -3.139 3.699 1.00 0.00 C ATOM 542 O MET A 38 -12.107 -4.349 3.470 1.00 0.00 O ATOM 543 CB MET A 38 -10.343 -1.847 4.904 1.00 0.00 C ATOM 544 CG MET A 38 -8.835 -1.663 4.965 1.00 0.00 C ATOM 545 SD MET A 38 -7.936 -3.196 4.666 1.00 0.00 S ATOM 546 CE MET A 38 -7.558 -3.033 2.923 1.00 0.00 C ATOM 0 H MET A 38 -10.939 -0.250 3.123 1.00 0.00 H new ATOM 0 HA MET A 38 -10.085 -2.922 3.061 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.827 -0.906 5.165 1.00 0.00 H new ATOM 0 HB3 MET A 38 -10.642 -2.578 5.655 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.533 -0.920 4.227 1.00 0.00 H new ATOM 0 HG3 MET A 38 -8.560 -1.270 5.944 1.00 0.00 H new ATOM 0 HE1 MET A 38 -7.913 -3.915 2.390 1.00 0.00 H new ATOM 0 HE2 MET A 38 -8.051 -2.146 2.525 1.00 0.00 H new ATOM 0 HE3 MET A 38 -6.480 -2.939 2.792 1.00 0.00 H new ATOM 556 N LYS A 39 -13.200 -2.486 4.099 1.00 0.00 N ATOM 557 CA LYS A 39 -14.474 -3.167 4.294 1.00 0.00 C ATOM 558 C LYS A 39 -14.746 -4.149 3.159 1.00 0.00 C ATOM 559 O LYS A 39 -15.416 -5.163 3.351 1.00 0.00 O ATOM 560 CB LYS A 39 -15.612 -2.147 4.384 1.00 0.00 C ATOM 561 CG LYS A 39 -15.881 -1.659 5.797 1.00 0.00 C ATOM 562 CD LYS A 39 -16.802 -0.451 5.804 1.00 0.00 C ATOM 563 CE LYS A 39 -16.018 0.848 5.701 1.00 0.00 C ATOM 564 NZ LYS A 39 -15.625 1.366 7.041 1.00 0.00 N ATOM 0 H LYS A 39 -13.223 -1.485 4.295 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.420 -3.726 5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.373 -1.291 3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.522 -2.594 3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -16.329 -2.463 6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.938 -1.402 6.280 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -17.502 -0.521 4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -17.394 -0.449 6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -15.125 0.686 5.098 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -16.620 1.596 5.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -15.093 2.252 6.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -16.478 1.545 7.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -15.029 0.663 7.524 1.00 0.00 H new ATOM 578 N GLU A 40 -14.221 -3.840 1.977 1.00 0.00 N ATOM 579 CA GLU A 40 -14.407 -4.697 0.812 1.00 0.00 C ATOM 580 C GLU A 40 -13.615 -5.993 0.957 1.00 0.00 C ATOM 581 O GLU A 40 -14.178 -7.087 0.903 1.00 0.00 O ATOM 582 CB GLU A 40 -13.978 -3.964 -0.461 1.00 0.00 C ATOM 583 CG GLU A 40 -14.665 -2.623 -0.653 1.00 0.00 C ATOM 584 CD GLU A 40 -14.217 -1.912 -1.915 1.00 0.00 C ATOM 585 OE1 GLU A 40 -13.013 -1.982 -2.239 1.00 0.00 O ATOM 586 OE2 GLU A 40 -15.069 -1.287 -2.579 1.00 0.00 O ATOM 0 H GLU A 40 -13.664 -3.004 1.801 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.466 -4.945 0.741 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.899 -3.809 -0.435 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -14.189 -4.597 -1.323 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.744 -2.774 -0.689 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.461 -1.988 0.209 1.00 0.00 H new ATOM 593 N PHE A 41 -12.306 -5.862 1.142 1.00 0.00 N ATOM 594 CA PHE A 41 -11.435 -7.022 1.294 1.00 0.00 C ATOM 595 C PHE A 41 -11.890 -7.894 2.460 1.00 0.00 C ATOM 596 O PHE A 41 -11.498 -9.056 2.572 1.00 0.00 O ATOM 597 CB PHE A 41 -9.988 -6.575 1.511 1.00 0.00 C ATOM 598 CG PHE A 41 -8.994 -7.697 1.417 1.00 0.00 C ATOM 599 CD1 PHE A 41 -8.715 -8.487 2.521 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.339 -7.963 0.226 1.00 0.00 C ATOM 601 CE1 PHE A 41 -7.800 -9.519 2.438 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.423 -8.994 0.136 1.00 0.00 C ATOM 603 CZ PHE A 41 -7.154 -9.774 1.244 1.00 0.00 C ATOM 0 H PHE A 41 -11.825 -4.964 1.190 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.492 -7.611 0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.736 -5.814 0.772 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.904 -6.107 2.492 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -9.218 -8.294 3.457 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.547 -7.357 -0.644 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -7.590 -10.126 3.306 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.918 -9.189 -0.799 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.440 -10.582 1.177 1.00 0.00 H new ATOM 613 N LYS A 42 -12.720 -7.326 3.328 1.00 0.00 N ATOM 614 CA LYS A 42 -13.231 -8.050 4.486 1.00 0.00 C ATOM 615 C LYS A 42 -14.368 -8.984 4.086 1.00 0.00 C ATOM 616 O LYS A 42 -14.391 -10.151 4.476 1.00 0.00 O ATOM 617 CB LYS A 42 -13.716 -7.067 5.554 1.00 0.00 C ATOM 618 CG LYS A 42 -13.754 -7.658 6.953 1.00 0.00 C ATOM 619 CD LYS A 42 -13.985 -6.587 8.005 1.00 0.00 C ATOM 620 CE LYS A 42 -12.677 -5.952 8.451 1.00 0.00 C ATOM 621 NZ LYS A 42 -12.893 -4.619 9.079 1.00 0.00 N ATOM 0 H LYS A 42 -13.054 -6.365 3.251 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.419 -8.650 4.895 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.064 -6.194 5.555 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -14.714 -6.719 5.289 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -14.546 -8.404 7.012 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -12.815 -8.173 7.157 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.646 -5.818 7.604 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -14.490 -7.024 8.866 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.177 -6.611 9.161 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.014 -5.846 7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.978 -4.220 9.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -13.347 -3.982 8.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -13.505 -4.723 9.913 1.00 0.00 H new ATOM 635 N SER A 43 -15.309 -8.463 3.305 1.00 0.00 N ATOM 636 CA SER A 43 -16.450 -9.251 2.854 1.00 0.00 C ATOM 637 C SER A 43 -16.111 -10.018 1.579 1.00 0.00 C ATOM 638 O SER A 43 -17.000 -10.504 0.880 1.00 0.00 O ATOM 639 CB SER A 43 -17.658 -8.344 2.611 1.00 0.00 C ATOM 640 OG SER A 43 -18.325 -8.047 3.825 1.00 0.00 O ATOM 0 H SER A 43 -15.304 -7.499 2.972 1.00 0.00 H new ATOM 0 HA SER A 43 -16.695 -9.970 3.635 1.00 0.00 H new ATOM 0 HB2 SER A 43 -17.332 -7.419 2.136 1.00 0.00 H new ATOM 0 HB3 SER A 43 -18.349 -8.830 1.922 1.00 0.00 H new ATOM 0 HG SER A 43 -19.092 -7.465 3.643 1.00 0.00 H new ATOM 646 N GLN A 44 -14.819 -10.122 1.284 1.00 0.00 N ATOM 647 CA GLN A 44 -14.362 -10.829 0.094 1.00 0.00 C ATOM 648 C GLN A 44 -14.888 -10.160 -1.172 1.00 0.00 C ATOM 649 O GLN A 44 -15.279 -10.834 -2.125 1.00 0.00 O ATOM 650 CB GLN A 44 -14.814 -12.290 0.138 1.00 0.00 C ATOM 651 CG GLN A 44 -14.015 -13.145 1.109 1.00 0.00 C ATOM 652 CD GLN A 44 -12.810 -13.796 0.458 1.00 0.00 C ATOM 653 OE1 GLN A 44 -12.904 -14.895 -0.089 1.00 0.00 O ATOM 654 NE2 GLN A 44 -11.669 -13.118 0.513 1.00 0.00 N ATOM 0 H GLN A 44 -14.071 -9.726 1.853 1.00 0.00 H new ATOM 0 HA GLN A 44 -13.273 -10.793 0.077 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -15.867 -12.328 0.416 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -14.732 -12.717 -0.861 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -13.683 -12.527 1.943 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -14.662 -13.919 1.523 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -11.637 -12.210 0.977 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.825 -13.505 0.091 1.00 0.00 H new ATOM 663 N SER A 45 -14.894 -8.831 -1.174 1.00 0.00 N ATOM 664 CA SER A 45 -15.375 -8.071 -2.321 1.00 0.00 C ATOM 665 C SER A 45 -14.255 -7.846 -3.333 1.00 0.00 C ATOM 666 O SER A 45 -14.505 -7.706 -4.531 1.00 0.00 O ATOM 667 CB SER A 45 -15.944 -6.726 -1.866 1.00 0.00 C ATOM 668 OG SER A 45 -17.227 -6.884 -1.286 1.00 0.00 O ATOM 0 H SER A 45 -14.571 -8.258 -0.394 1.00 0.00 H new ATOM 0 HA SER A 45 -16.165 -8.648 -2.802 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.269 -6.268 -1.143 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.007 -6.048 -2.717 1.00 0.00 H new ATOM 0 HG SER A 45 -17.568 -6.010 -1.002 1.00 0.00 H new ATOM 674 N ILE A 46 -13.021 -7.813 -2.842 1.00 0.00 N ATOM 675 CA ILE A 46 -11.863 -7.606 -3.702 1.00 0.00 C ATOM 676 C ILE A 46 -10.755 -8.604 -3.381 1.00 0.00 C ATOM 677 O ILE A 46 -10.829 -9.332 -2.391 1.00 0.00 O ATOM 678 CB ILE A 46 -11.306 -6.177 -3.563 1.00 0.00 C ATOM 679 CG1 ILE A 46 -10.832 -5.928 -2.130 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.361 -5.157 -3.963 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.192 -4.572 -1.933 1.00 0.00 C ATOM 0 H ILE A 46 -12.798 -7.927 -1.853 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.201 -7.757 -4.727 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.452 -6.069 -4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.681 -6.022 -1.453 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.117 -6.702 -1.853 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.953 -4.152 -3.860 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.655 -5.325 -4.999 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.233 -5.263 -3.317 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -9.880 -4.464 -0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.323 -4.482 -2.584 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.912 -3.791 -2.179 1.00 0.00 H new ATOM 693 N ASP A 47 -9.729 -8.631 -4.224 1.00 0.00 N ATOM 694 CA ASP A 47 -8.603 -9.538 -4.029 1.00 0.00 C ATOM 695 C ASP A 47 -7.351 -8.769 -3.619 1.00 0.00 C ATOM 696 O ASP A 47 -7.389 -7.553 -3.432 1.00 0.00 O ATOM 697 CB ASP A 47 -8.333 -10.332 -5.308 1.00 0.00 C ATOM 698 CG ASP A 47 -9.321 -11.465 -5.506 1.00 0.00 C ATOM 699 OD1 ASP A 47 -9.867 -11.958 -4.497 1.00 0.00 O ATOM 700 OD2 ASP A 47 -9.548 -11.858 -6.669 1.00 0.00 O ATOM 0 H ASP A 47 -9.653 -8.036 -5.049 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.861 -10.231 -3.228 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.378 -9.660 -6.165 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.322 -10.737 -5.274 1.00 0.00 H new ATOM 705 N THR A 48 -6.241 -9.487 -3.479 1.00 0.00 N ATOM 706 CA THR A 48 -4.978 -8.874 -3.089 1.00 0.00 C ATOM 707 C THR A 48 -4.665 -7.660 -3.957 1.00 0.00 C ATOM 708 O THR A 48 -4.513 -6.540 -3.468 1.00 0.00 O ATOM 709 CB THR A 48 -3.812 -9.876 -3.189 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.631 -10.544 -1.935 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.524 -9.170 -3.584 1.00 0.00 C ATOM 0 H THR A 48 -6.192 -10.495 -3.630 1.00 0.00 H new ATOM 0 HA THR A 48 -5.088 -8.558 -2.052 1.00 0.00 H new ATOM 0 HB THR A 48 -4.057 -10.608 -3.958 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.889 -11.180 -2.007 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.715 -9.898 -3.648 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.656 -8.688 -4.552 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.277 -8.418 -2.835 1.00 0.00 H new ATOM 719 N PRO A 49 -4.566 -7.884 -5.275 1.00 0.00 N ATOM 720 CA PRO A 49 -4.272 -6.819 -6.239 1.00 0.00 C ATOM 721 C PRO A 49 -5.430 -5.839 -6.392 1.00 0.00 C ATOM 722 O PRO A 49 -5.280 -4.774 -6.990 1.00 0.00 O ATOM 723 CB PRO A 49 -4.038 -7.579 -7.547 1.00 0.00 C ATOM 724 CG PRO A 49 -4.802 -8.848 -7.390 1.00 0.00 C ATOM 725 CD PRO A 49 -4.736 -9.193 -5.928 1.00 0.00 C ATOM 0 HA PRO A 49 -3.424 -6.210 -5.927 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.392 -7.008 -8.405 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.978 -7.773 -7.708 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.835 -8.724 -7.716 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.369 -9.642 -7.998 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.644 -9.694 -5.592 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.903 -9.862 -5.710 1.00 0.00 H new ATOM 733 N GLY A 50 -6.586 -6.207 -5.848 1.00 0.00 N ATOM 734 CA GLY A 50 -7.753 -5.348 -5.935 1.00 0.00 C ATOM 735 C GLY A 50 -7.741 -4.246 -4.895 1.00 0.00 C ATOM 736 O GLY A 50 -8.411 -3.225 -5.054 1.00 0.00 O ATOM 0 H GLY A 50 -6.735 -7.084 -5.349 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.800 -4.904 -6.929 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.653 -5.950 -5.812 1.00 0.00 H new ATOM 740 N VAL A 51 -6.978 -4.451 -3.826 1.00 0.00 N ATOM 741 CA VAL A 51 -6.882 -3.467 -2.755 1.00 0.00 C ATOM 742 C VAL A 51 -5.757 -2.473 -3.022 1.00 0.00 C ATOM 743 O VAL A 51 -5.751 -1.367 -2.479 1.00 0.00 O ATOM 744 CB VAL A 51 -6.642 -4.142 -1.391 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.295 -4.848 -1.374 1.00 0.00 C ATOM 746 CG2 VAL A 51 -6.733 -3.121 -0.268 1.00 0.00 C ATOM 0 H VAL A 51 -6.417 -5.290 -3.679 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.834 -2.937 -2.727 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.419 -4.890 -1.234 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.143 -5.319 -0.403 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.273 -5.609 -2.154 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.502 -4.122 -1.553 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.561 -3.615 0.688 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.980 -2.348 -0.417 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.724 -2.667 -0.268 1.00 0.00 H new ATOM 756 N ILE A 52 -4.808 -2.873 -3.861 1.00 0.00 N ATOM 757 CA ILE A 52 -3.679 -2.016 -4.201 1.00 0.00 C ATOM 758 C ILE A 52 -4.074 -0.973 -5.241 1.00 0.00 C ATOM 759 O ILE A 52 -3.689 0.192 -5.144 1.00 0.00 O ATOM 760 CB ILE A 52 -2.492 -2.837 -4.739 1.00 0.00 C ATOM 761 CG1 ILE A 52 -1.981 -3.799 -3.665 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.376 -1.912 -5.203 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.164 -4.945 -4.220 1.00 0.00 C ATOM 0 H ILE A 52 -4.798 -3.785 -4.318 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.376 -1.513 -3.283 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.831 -3.423 -5.593 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.374 -3.243 -2.950 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.832 -4.202 -3.115 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.544 -2.506 -5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.747 -1.263 -5.996 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.036 -1.303 -4.365 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.835 -5.586 -3.403 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.774 -5.525 -4.913 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.294 -4.551 -4.745 1.00 0.00 H new ATOM 775 N ARG A 53 -4.846 -1.400 -6.235 1.00 0.00 N ATOM 776 CA ARG A 53 -5.295 -0.502 -7.293 1.00 0.00 C ATOM 777 C ARG A 53 -6.127 0.641 -6.720 1.00 0.00 C ATOM 778 O ARG A 53 -6.215 1.716 -7.314 1.00 0.00 O ATOM 779 CB ARG A 53 -6.113 -1.272 -8.331 1.00 0.00 C ATOM 780 CG ARG A 53 -7.516 -1.621 -7.864 1.00 0.00 C ATOM 781 CD ARG A 53 -8.221 -2.538 -8.851 1.00 0.00 C ATOM 782 NE ARG A 53 -9.484 -3.045 -8.322 1.00 0.00 N ATOM 783 CZ ARG A 53 -10.488 -3.458 -9.087 1.00 0.00 C ATOM 784 NH1 ARG A 53 -10.378 -3.424 -10.408 1.00 0.00 N ATOM 785 NH2 ARG A 53 -11.606 -3.907 -8.531 1.00 0.00 N ATOM 0 H ARG A 53 -5.173 -2.361 -6.330 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.413 -0.080 -7.775 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.180 -0.677 -9.242 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.586 -2.191 -8.588 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.466 -2.105 -6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -8.096 -0.707 -7.737 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.408 -1.997 -9.779 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.569 -3.376 -9.097 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.602 -3.084 -7.310 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -9.520 -3.080 -10.840 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.151 -3.742 -10.992 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -11.695 -3.935 -7.515 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -12.377 -4.224 -9.119 1.00 0.00 H new ATOM 799 N ARG A 54 -6.736 0.401 -5.563 1.00 0.00 N ATOM 800 CA ARG A 54 -7.562 1.410 -4.911 1.00 0.00 C ATOM 801 C ARG A 54 -6.713 2.323 -4.032 1.00 0.00 C ATOM 802 O ARG A 54 -6.941 3.531 -3.970 1.00 0.00 O ATOM 803 CB ARG A 54 -8.650 0.741 -4.069 1.00 0.00 C ATOM 804 CG ARG A 54 -9.896 0.377 -4.861 1.00 0.00 C ATOM 805 CD ARG A 54 -10.889 1.528 -4.896 1.00 0.00 C ATOM 806 NE ARG A 54 -10.463 2.592 -5.800 1.00 0.00 N ATOM 807 CZ ARG A 54 -10.979 3.816 -5.790 1.00 0.00 C ATOM 808 NH1 ARG A 54 -11.936 4.128 -4.926 1.00 0.00 N ATOM 809 NH2 ARG A 54 -10.538 4.731 -6.644 1.00 0.00 N ATOM 0 H ARG A 54 -6.673 -0.483 -5.058 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.032 2.016 -5.686 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.242 -0.162 -3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.930 1.409 -3.255 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.615 0.106 -5.879 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.368 -0.499 -4.416 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.864 1.156 -5.209 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.010 1.933 -3.891 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.729 2.384 -6.477 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.277 3.427 -4.268 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.331 5.068 -4.920 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.802 4.495 -7.309 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.935 5.670 -6.635 1.00 0.00 H new ATOM 823 N VAL A 55 -5.731 1.737 -3.353 1.00 0.00 N ATOM 824 CA VAL A 55 -4.847 2.498 -2.478 1.00 0.00 C ATOM 825 C VAL A 55 -3.899 3.377 -3.285 1.00 0.00 C ATOM 826 O VAL A 55 -3.615 4.513 -2.905 1.00 0.00 O ATOM 827 CB VAL A 55 -4.020 1.568 -1.570 1.00 0.00 C ATOM 828 CG1 VAL A 55 -2.932 2.351 -0.852 1.00 0.00 C ATOM 829 CG2 VAL A 55 -4.923 0.856 -0.573 1.00 0.00 C ATOM 0 H VAL A 55 -5.528 0.738 -3.392 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.483 3.129 -1.857 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.539 0.814 -2.193 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.359 1.677 -0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.269 2.809 -1.586 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.388 3.129 -0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.322 0.203 0.060 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.433 1.593 0.047 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.661 0.261 -1.111 1.00 0.00 H new ATOM 839 N SER A 56 -3.412 2.845 -4.401 1.00 0.00 N ATOM 840 CA SER A 56 -2.492 3.580 -5.261 1.00 0.00 C ATOM 841 C SER A 56 -3.140 4.860 -5.781 1.00 0.00 C ATOM 842 O SER A 56 -2.456 5.841 -6.069 1.00 0.00 O ATOM 843 CB SER A 56 -2.049 2.706 -6.435 1.00 0.00 C ATOM 844 OG SER A 56 -3.167 2.175 -7.126 1.00 0.00 O ATOM 0 H SER A 56 -3.639 1.907 -4.731 1.00 0.00 H new ATOM 0 HA SER A 56 -1.618 3.850 -4.669 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.440 3.294 -7.121 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.423 1.892 -6.070 1.00 0.00 H new ATOM 0 HG SER A 56 -3.555 1.441 -6.605 1.00 0.00 H new ATOM 850 N GLN A 57 -4.464 4.840 -5.898 1.00 0.00 N ATOM 851 CA GLN A 57 -5.205 5.998 -6.383 1.00 0.00 C ATOM 852 C GLN A 57 -5.433 7.007 -5.263 1.00 0.00 C ATOM 853 O GLN A 57 -5.399 8.218 -5.487 1.00 0.00 O ATOM 854 CB GLN A 57 -6.547 5.560 -6.973 1.00 0.00 C ATOM 855 CG GLN A 57 -6.421 4.862 -8.318 1.00 0.00 C ATOM 856 CD GLN A 57 -6.421 5.833 -9.482 1.00 0.00 C ATOM 857 OE1 GLN A 57 -7.347 6.629 -9.642 1.00 0.00 O ATOM 858 NE2 GLN A 57 -5.379 5.774 -10.303 1.00 0.00 N ATOM 0 H GLN A 57 -5.045 4.035 -5.664 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.612 6.477 -7.162 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -7.042 4.890 -6.270 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.188 6.434 -7.085 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.500 4.280 -8.336 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.245 4.159 -8.437 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.633 5.099 -10.133 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -5.324 6.404 -11.103 1.00 0.00 H new ATOM 867 N LEU A 58 -5.667 6.502 -4.057 1.00 0.00 N ATOM 868 CA LEU A 58 -5.902 7.359 -2.900 1.00 0.00 C ATOM 869 C LEU A 58 -4.659 8.180 -2.570 1.00 0.00 C ATOM 870 O LEU A 58 -4.758 9.333 -2.149 1.00 0.00 O ATOM 871 CB LEU A 58 -6.307 6.516 -1.690 1.00 0.00 C ATOM 872 CG LEU A 58 -6.562 7.284 -0.392 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.874 8.049 -0.474 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.569 6.335 0.797 1.00 0.00 C ATOM 0 H LEU A 58 -5.699 5.503 -3.855 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.713 8.044 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.211 5.962 -1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.524 5.781 -1.506 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.754 8.002 -0.253 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.039 8.589 0.458 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.831 8.757 -1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.694 7.349 -0.638 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.752 6.899 1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.356 5.592 0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.604 5.833 0.867 1.00 0.00 H new ATOM 886 N PHE A 59 -3.490 7.579 -2.765 1.00 0.00 N ATOM 887 CA PHE A 59 -2.228 8.254 -2.489 1.00 0.00 C ATOM 888 C PHE A 59 -1.453 8.508 -3.779 1.00 0.00 C ATOM 889 O PHE A 59 -0.258 8.224 -3.864 1.00 0.00 O ATOM 890 CB PHE A 59 -1.379 7.421 -1.526 1.00 0.00 C ATOM 891 CG PHE A 59 -2.135 6.944 -0.320 1.00 0.00 C ATOM 892 CD1 PHE A 59 -3.041 7.776 0.320 1.00 0.00 C ATOM 893 CD2 PHE A 59 -1.942 5.665 0.175 1.00 0.00 C ATOM 894 CE1 PHE A 59 -3.737 7.340 1.431 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.636 5.223 1.286 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.535 6.061 1.914 1.00 0.00 C ATOM 0 H PHE A 59 -3.391 6.625 -3.113 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.453 9.215 -2.026 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.980 6.558 -2.059 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.526 8.016 -1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.204 8.776 -0.054 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.241 5.005 -0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.439 7.998 1.922 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.475 4.223 1.662 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.080 5.718 2.781 1.00 0.00 H new ATOM 906 N HIS A 60 -2.143 9.043 -4.781 1.00 0.00 N ATOM 907 CA HIS A 60 -1.521 9.335 -6.068 1.00 0.00 C ATOM 908 C HIS A 60 -0.492 10.454 -5.932 1.00 0.00 C ATOM 909 O HIS A 60 0.301 10.693 -6.842 1.00 0.00 O ATOM 910 CB HIS A 60 -2.583 9.725 -7.095 1.00 0.00 C ATOM 911 CG HIS A 60 -3.119 11.111 -6.907 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.124 12.058 -7.909 1.00 0.00 N ATOM 913 CD2 HIS A 60 -3.670 11.707 -5.825 1.00 0.00 C ATOM 914 CE1 HIS A 60 -3.654 13.178 -7.451 1.00 0.00 C ATOM 915 NE2 HIS A 60 -3.994 12.991 -6.188 1.00 0.00 N ATOM 0 H HIS A 60 -3.133 9.283 -4.727 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.010 8.435 -6.410 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.157 9.642 -8.095 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.408 9.015 -7.040 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.826 11.257 -4.856 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.787 14.091 -8.013 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.427 13.687 -5.581 1.00 0.00 H new ATOM 924 N GLU A 61 -0.513 11.135 -4.791 1.00 0.00 N ATOM 925 CA GLU A 61 0.416 12.230 -4.539 1.00 0.00 C ATOM 926 C GLU A 61 1.545 11.783 -3.614 1.00 0.00 C ATOM 927 O GLU A 61 2.616 12.391 -3.584 1.00 0.00 O ATOM 928 CB GLU A 61 -0.319 13.422 -3.923 1.00 0.00 C ATOM 929 CG GLU A 61 -1.264 14.119 -4.888 1.00 0.00 C ATOM 930 CD GLU A 61 -0.532 14.953 -5.921 1.00 0.00 C ATOM 931 OE1 GLU A 61 0.542 15.498 -5.590 1.00 0.00 O ATOM 932 OE2 GLU A 61 -1.032 15.062 -7.060 1.00 0.00 O ATOM 0 H GLU A 61 -1.163 10.948 -4.027 1.00 0.00 H new ATOM 0 HA GLU A 61 0.848 12.532 -5.493 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -0.885 13.081 -3.056 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.414 14.143 -3.561 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -1.875 13.372 -5.396 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -1.945 14.759 -4.326 1.00 0.00 H new ATOM 939 N HIS A 62 1.298 10.715 -2.861 1.00 0.00 N ATOM 940 CA HIS A 62 2.293 10.186 -1.936 1.00 0.00 C ATOM 941 C HIS A 62 2.865 8.867 -2.449 1.00 0.00 C ATOM 942 O HIS A 62 2.402 7.783 -2.095 1.00 0.00 O ATOM 943 CB HIS A 62 1.676 9.983 -0.552 1.00 0.00 C ATOM 944 CG HIS A 62 0.925 11.178 -0.050 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.344 11.934 1.025 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.224 11.748 -0.483 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.485 12.916 1.231 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.476 12.825 0.330 1.00 0.00 N ATOM 0 H HIS A 62 0.418 10.200 -2.874 1.00 0.00 H new ATOM 0 HA HIS A 62 3.105 10.910 -1.862 1.00 0.00 H new ATOM 0 HB2 HIS A 62 1.001 9.128 -0.586 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.467 9.737 0.157 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.830 11.417 -1.314 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.556 13.666 2.005 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.276 13.453 0.251 1.00 0.00 H new ATOM 957 N PRO A 63 3.895 8.961 -3.303 1.00 0.00 N ATOM 958 CA PRO A 63 4.551 7.785 -3.882 1.00 0.00 C ATOM 959 C PRO A 63 5.352 7.000 -2.849 1.00 0.00 C ATOM 960 O PRO A 63 5.779 5.874 -3.106 1.00 0.00 O ATOM 961 CB PRO A 63 5.483 8.385 -4.939 1.00 0.00 C ATOM 962 CG PRO A 63 5.753 9.771 -4.463 1.00 0.00 C ATOM 963 CD PRO A 63 4.498 10.221 -3.768 1.00 0.00 C ATOM 0 HA PRO A 63 3.831 7.072 -4.283 1.00 0.00 H new ATOM 0 HB2 PRO A 63 6.405 7.810 -5.026 1.00 0.00 H new ATOM 0 HB3 PRO A 63 5.015 8.389 -5.923 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.605 9.791 -3.783 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.995 10.430 -5.297 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.717 10.892 -2.938 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.834 10.758 -4.445 1.00 0.00 H new ATOM 971 N ASP A 64 5.552 7.601 -1.681 1.00 0.00 N ATOM 972 CA ASP A 64 6.300 6.956 -0.608 1.00 0.00 C ATOM 973 C ASP A 64 5.436 5.931 0.118 1.00 0.00 C ATOM 974 O ASP A 64 5.931 4.905 0.587 1.00 0.00 O ATOM 975 CB ASP A 64 6.814 8.002 0.383 1.00 0.00 C ATOM 976 CG ASP A 64 7.100 7.412 1.750 1.00 0.00 C ATOM 977 OD1 ASP A 64 8.213 6.883 1.947 1.00 0.00 O ATOM 978 OD2 ASP A 64 6.209 7.479 2.623 1.00 0.00 O ATOM 0 H ASP A 64 5.207 8.533 -1.453 1.00 0.00 H new ATOM 0 HA ASP A 64 7.150 6.437 -1.052 1.00 0.00 H new ATOM 0 HB2 ASP A 64 7.723 8.456 -0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.077 8.799 0.481 1.00 0.00 H new ATOM 983 N LEU A 65 4.141 6.214 0.207 1.00 0.00 N ATOM 984 CA LEU A 65 3.206 5.317 0.878 1.00 0.00 C ATOM 985 C LEU A 65 2.767 4.192 -0.055 1.00 0.00 C ATOM 986 O LEU A 65 2.591 3.051 0.373 1.00 0.00 O ATOM 987 CB LEU A 65 1.984 6.095 1.367 1.00 0.00 C ATOM 988 CG LEU A 65 2.196 6.972 2.602 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.130 8.053 2.678 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.191 6.124 3.865 1.00 0.00 C ATOM 0 H LEU A 65 3.714 7.057 -0.177 1.00 0.00 H new ATOM 0 HA LEU A 65 3.715 4.876 1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.632 6.728 0.553 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.188 5.383 1.584 1.00 0.00 H new ATOM 0 HG LEU A 65 3.169 7.456 2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.297 8.667 3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.182 8.679 1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.145 7.589 2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.343 6.764 4.734 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.233 5.611 3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.993 5.388 3.812 1.00 0.00 H new ATOM 1002 N ILE A 66 2.595 4.522 -1.330 1.00 0.00 N ATOM 1003 CA ILE A 66 2.180 3.539 -2.324 1.00 0.00 C ATOM 1004 C ILE A 66 3.189 2.400 -2.425 1.00 0.00 C ATOM 1005 O ILE A 66 2.821 1.249 -2.661 1.00 0.00 O ATOM 1006 CB ILE A 66 2.006 4.181 -3.713 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.901 5.238 -3.675 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.693 3.116 -4.753 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.808 6.060 -4.942 1.00 0.00 C ATOM 0 H ILE A 66 2.736 5.462 -1.700 1.00 0.00 H new ATOM 0 HA ILE A 66 1.220 3.143 -1.994 1.00 0.00 H new ATOM 0 HB ILE A 66 2.940 4.669 -3.991 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.056 4.746 -3.500 1.00 0.00 H new ATOM 0 HG13 ILE A 66 1.076 5.905 -2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.573 3.585 -5.729 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.511 2.396 -4.794 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.771 2.602 -4.481 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.004 6.789 -4.844 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.751 6.580 -5.108 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.602 5.403 -5.787 1.00 0.00 H new ATOM 1021 N VAL A 67 4.464 2.729 -2.242 1.00 0.00 N ATOM 1022 CA VAL A 67 5.527 1.734 -2.310 1.00 0.00 C ATOM 1023 C VAL A 67 5.651 0.972 -0.995 1.00 0.00 C ATOM 1024 O VAL A 67 5.758 -0.254 -0.984 1.00 0.00 O ATOM 1025 CB VAL A 67 6.884 2.383 -2.644 1.00 0.00 C ATOM 1026 CG1 VAL A 67 8.007 1.364 -2.527 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.852 2.995 -4.037 1.00 0.00 C ATOM 0 H VAL A 67 4.785 3.677 -2.046 1.00 0.00 H new ATOM 0 HA VAL A 67 5.259 1.039 -3.106 1.00 0.00 H new ATOM 0 HB VAL A 67 7.073 3.180 -1.925 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.957 1.841 -2.767 1.00 0.00 H new ATOM 0 HG12 VAL A 67 8.042 0.976 -1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.828 0.543 -3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.818 3.449 -4.257 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.641 2.218 -4.771 1.00 0.00 H new ATOM 0 HG23 VAL A 67 6.074 3.757 -4.082 1.00 0.00 H new ATOM 1037 N GLY A 68 5.636 1.707 0.112 1.00 0.00 N ATOM 1038 CA GLY A 68 5.747 1.084 1.418 1.00 0.00 C ATOM 1039 C GLY A 68 4.751 -0.042 1.610 1.00 0.00 C ATOM 1040 O GLY A 68 5.130 -1.168 1.933 1.00 0.00 O ATOM 0 H GLY A 68 5.549 2.723 0.128 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.758 0.697 1.548 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.593 1.837 2.191 1.00 0.00 H new ATOM 1044 N PHE A 69 3.472 0.261 1.412 1.00 0.00 N ATOM 1045 CA PHE A 69 2.418 -0.734 1.568 1.00 0.00 C ATOM 1046 C PHE A 69 2.895 -2.109 1.111 1.00 0.00 C ATOM 1047 O PHE A 69 2.972 -3.046 1.904 1.00 0.00 O ATOM 1048 CB PHE A 69 1.177 -0.322 0.771 1.00 0.00 C ATOM 1049 CG PHE A 69 0.018 -1.263 0.939 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -0.723 -1.269 2.109 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.330 -2.141 -0.075 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -1.790 -2.133 2.266 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -1.396 -3.007 0.076 1.00 0.00 C ATOM 1054 CZ PHE A 69 -2.127 -3.004 1.248 1.00 0.00 C ATOM 0 H PHE A 69 3.141 1.188 1.143 1.00 0.00 H new ATOM 0 HA PHE A 69 2.161 -0.791 2.626 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.871 0.677 1.081 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.437 -0.263 -0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -0.464 -0.590 2.908 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.238 -2.148 -0.993 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -2.360 -2.127 3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -1.658 -3.686 -0.722 1.00 0.00 H new ATOM 0 HZ PHE A 69 -2.960 -3.681 1.368 1.00 0.00 H new ATOM 1064 N ASN A 70 3.215 -2.221 -0.174 1.00 0.00 N ATOM 1065 CA ASN A 70 3.685 -3.482 -0.738 1.00 0.00 C ATOM 1066 C ASN A 70 4.954 -3.953 -0.035 1.00 0.00 C ATOM 1067 O ASN A 70 5.051 -5.104 0.387 1.00 0.00 O ATOM 1068 CB ASN A 70 3.946 -3.328 -2.238 1.00 0.00 C ATOM 1069 CG ASN A 70 2.881 -2.498 -2.928 1.00 0.00 C ATOM 1070 OD1 ASN A 70 1.705 -2.863 -2.940 1.00 0.00 O ATOM 1071 ND2 ASN A 70 3.289 -1.375 -3.507 1.00 0.00 N ATOM 0 H ASN A 70 3.158 -1.454 -0.844 1.00 0.00 H new ATOM 0 HA ASN A 70 2.908 -4.231 -0.586 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.920 -2.862 -2.389 1.00 0.00 H new ATOM 0 HB3 ASN A 70 3.990 -4.314 -2.700 1.00 0.00 H new ATOM 0 HD21 ASN A 70 2.618 -0.775 -3.987 1.00 0.00 H new ATOM 0 HD22 ASN A 70 4.274 -1.112 -3.472 1.00 0.00 H new ATOM 1078 N ALA A 71 5.925 -3.053 0.087 1.00 0.00 N ATOM 1079 CA ALA A 71 7.187 -3.375 0.741 1.00 0.00 C ATOM 1080 C ALA A 71 6.952 -4.104 2.060 1.00 0.00 C ATOM 1081 O ALA A 71 7.363 -5.252 2.228 1.00 0.00 O ATOM 1082 CB ALA A 71 7.999 -2.110 0.973 1.00 0.00 C ATOM 0 H ALA A 71 5.861 -2.095 -0.259 1.00 0.00 H new ATOM 0 HA ALA A 71 7.749 -4.039 0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.939 -2.366 1.462 1.00 0.00 H new ATOM 0 HB2 ALA A 71 8.206 -1.630 0.016 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.434 -1.426 1.607 1.00 0.00 H new ATOM 1088 N PHE A 72 6.289 -3.430 2.993 1.00 0.00 N ATOM 1089 CA PHE A 72 6.000 -4.013 4.298 1.00 0.00 C ATOM 1090 C PHE A 72 5.094 -5.233 4.161 1.00 0.00 C ATOM 1091 O PHE A 72 5.440 -6.331 4.599 1.00 0.00 O ATOM 1092 CB PHE A 72 5.342 -2.975 5.210 1.00 0.00 C ATOM 1093 CG PHE A 72 6.297 -1.934 5.721 1.00 0.00 C ATOM 1094 CD1 PHE A 72 7.295 -2.272 6.621 1.00 0.00 C ATOM 1095 CD2 PHE A 72 6.197 -0.618 5.300 1.00 0.00 C ATOM 1096 CE1 PHE A 72 8.175 -1.317 7.092 1.00 0.00 C ATOM 1097 CE2 PHE A 72 7.075 0.342 5.768 1.00 0.00 C ATOM 1098 CZ PHE A 72 8.065 -0.008 6.666 1.00 0.00 C ATOM 0 H PHE A 72 5.941 -2.479 2.870 1.00 0.00 H new ATOM 0 HA PHE A 72 6.943 -4.331 4.742 1.00 0.00 H new ATOM 0 HB2 PHE A 72 4.537 -2.482 4.664 1.00 0.00 H new ATOM 0 HB3 PHE A 72 4.886 -3.486 6.058 1.00 0.00 H new ATOM 0 HD1 PHE A 72 7.386 -3.294 6.958 1.00 0.00 H new ATOM 0 HD2 PHE A 72 5.425 -0.339 4.599 1.00 0.00 H new ATOM 0 HE1 PHE A 72 8.949 -1.594 7.793 1.00 0.00 H new ATOM 0 HE2 PHE A 72 6.987 1.365 5.432 1.00 0.00 H new ATOM 0 HZ PHE A 72 8.751 0.740 7.034 1.00 0.00 H new ATOM 1108 N LEU A 73 3.931 -5.032 3.550 1.00 0.00 N ATOM 1109 CA LEU A 73 2.973 -6.115 3.354 1.00 0.00 C ATOM 1110 C LEU A 73 3.666 -7.366 2.823 1.00 0.00 C ATOM 1111 O LEU A 73 4.382 -7.331 1.822 1.00 0.00 O ATOM 1112 CB LEU A 73 1.872 -5.679 2.387 1.00 0.00 C ATOM 1113 CG LEU A 73 0.938 -6.784 1.891 1.00 0.00 C ATOM 1114 CD1 LEU A 73 -0.079 -7.144 2.963 1.00 0.00 C ATOM 1115 CD2 LEU A 73 0.236 -6.354 0.611 1.00 0.00 C ATOM 0 H LEU A 73 3.629 -4.130 3.182 1.00 0.00 H new ATOM 0 HA LEU A 73 2.527 -6.352 4.320 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.269 -4.913 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.341 -5.211 1.521 1.00 0.00 H new ATOM 0 HG LEU A 73 1.536 -7.669 1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.735 -7.932 2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 73 0.441 -7.494 3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -0.673 -6.264 3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.424 -7.152 0.272 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.350 -5.455 0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.979 -6.146 -0.159 1.00 0.00 H new