USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 288 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.073 X(o=-0.073,f=-0.42) USER MOD Single : A 37 SER OG : rot 69:sc= 1.24 USER MOD Single : A 40 CYS SG : rot -82:sc= -1.72! USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -174:sc= -1.08 (180deg=-1.4!) USER MOD Single : A 45 ASN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -4.652 -17.647 2.982 1.00 0.00 N ATOM 192 CA TYR A 13 -4.680 -16.189 3.028 1.00 0.00 C ATOM 193 C TYR A 13 -4.301 -15.608 1.671 1.00 0.00 C ATOM 194 O TYR A 13 -3.713 -14.532 1.590 1.00 0.00 O ATOM 195 CB TYR A 13 -3.699 -15.674 4.084 1.00 0.00 C ATOM 196 CG TYR A 13 -4.069 -16.228 5.442 1.00 0.00 C ATOM 197 CD1 TYR A 13 -5.286 -15.871 6.032 1.00 0.00 C ATOM 198 CD2 TYR A 13 -3.193 -17.093 6.112 1.00 0.00 C ATOM 199 CE1 TYR A 13 -5.631 -16.377 7.291 1.00 0.00 C ATOM 200 CE2 TYR A 13 -3.538 -17.600 7.372 1.00 0.00 C ATOM 201 CZ TYR A 13 -4.757 -17.241 7.961 1.00 0.00 C ATOM 202 OH TYR A 13 -5.097 -17.740 9.201 1.00 0.00 O ATOM 0 HA TYR A 13 -5.692 -15.876 3.286 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.683 -15.971 3.825 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.716 -14.584 4.109 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.960 -15.204 5.516 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.253 -17.369 5.658 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.571 -16.101 7.745 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.864 -18.267 7.889 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.381 -18.325 9.526 1.00 0.00 H new ATOM 212 N GLN A 14 -4.629 -16.334 0.610 1.00 0.00 N ATOM 213 CA GLN A 14 -4.302 -15.884 -0.739 1.00 0.00 C ATOM 214 C GLN A 14 -4.793 -14.457 -0.977 1.00 0.00 C ATOM 215 O GLN A 14 -4.039 -13.607 -1.451 1.00 0.00 O ATOM 216 CB GLN A 14 -4.943 -16.822 -1.762 1.00 0.00 C ATOM 217 CG GLN A 14 -4.443 -18.249 -1.527 1.00 0.00 C ATOM 218 CD GLN A 14 -5.034 -19.188 -2.572 1.00 0.00 C ATOM 219 OE1 GLN A 14 -4.625 -19.164 -3.732 1.00 0.00 O ATOM 220 NE2 GLN A 14 -5.980 -20.017 -2.227 1.00 0.00 N ATOM 0 H GLN A 14 -5.117 -17.229 0.655 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.218 -15.898 -0.851 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.029 -16.786 -1.674 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.694 -16.500 -2.773 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.354 -18.275 -1.578 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.724 -18.581 -0.528 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -6.317 -20.034 -1.264 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.383 -20.648 -2.920 1.00 0.00 H new ATOM 229 N SER A 15 -6.057 -14.200 -0.656 1.00 0.00 N ATOM 230 CA SER A 15 -6.623 -12.869 -0.853 1.00 0.00 C ATOM 231 C SER A 15 -6.313 -11.955 0.329 1.00 0.00 C ATOM 232 O SER A 15 -6.155 -10.744 0.166 1.00 0.00 O ATOM 233 CB SER A 15 -8.138 -12.970 -1.039 1.00 0.00 C ATOM 234 OG SER A 15 -8.737 -13.368 0.187 1.00 0.00 O ATOM 0 H SER A 15 -6.702 -14.885 -0.263 1.00 0.00 H new ATOM 0 HA SER A 15 -6.170 -12.439 -1.746 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.541 -12.009 -1.359 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.372 -13.691 -1.822 1.00 0.00 H new ATOM 0 HG SER A 15 -9.708 -13.432 0.071 1.00 0.00 H new ATOM 240 N LEU A 16 -6.241 -12.536 1.520 1.00 0.00 N ATOM 241 CA LEU A 16 -5.966 -11.760 2.725 1.00 0.00 C ATOM 242 C LEU A 16 -4.478 -11.443 2.853 1.00 0.00 C ATOM 243 O LEU A 16 -4.069 -10.715 3.757 1.00 0.00 O ATOM 244 CB LEU A 16 -6.432 -12.541 3.956 1.00 0.00 C ATOM 245 CG LEU A 16 -6.720 -11.571 5.101 1.00 0.00 C ATOM 246 CD1 LEU A 16 -8.180 -11.120 5.037 1.00 0.00 C ATOM 247 CD2 LEU A 16 -6.465 -12.275 6.435 1.00 0.00 C ATOM 0 H LEU A 16 -6.368 -13.536 1.678 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.510 -10.818 2.654 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.328 -13.114 3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.667 -13.257 4.256 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.069 -10.702 5.013 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.383 -10.428 5.854 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.366 -10.622 4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.833 -11.988 5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.669 -11.586 7.255 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.119 -13.143 6.519 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.425 -12.598 6.483 1.00 0.00 H new ATOM 259 N GLN A 17 -3.668 -11.995 1.953 1.00 0.00 N ATOM 260 CA GLN A 17 -2.226 -11.759 1.997 1.00 0.00 C ATOM 261 C GLN A 17 -1.884 -10.339 1.548 1.00 0.00 C ATOM 262 O GLN A 17 -1.188 -9.609 2.253 1.00 0.00 O ATOM 263 CB GLN A 17 -1.505 -12.761 1.095 1.00 0.00 C ATOM 264 CG GLN A 17 -0.910 -13.886 1.945 1.00 0.00 C ATOM 265 CD GLN A 17 0.337 -13.391 2.671 1.00 0.00 C ATOM 266 OE1 GLN A 17 1.224 -12.799 2.054 1.00 0.00 O ATOM 267 NE2 GLN A 17 0.460 -13.598 3.955 1.00 0.00 N ATOM 0 H GLN A 17 -3.979 -12.601 1.194 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.898 -11.886 3.029 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.201 -13.173 0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.716 -12.259 0.535 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.647 -14.235 2.668 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.658 -14.737 1.312 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.275 -14.088 4.465 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.291 -13.269 4.447 1.00 0.00 H new ATOM 276 N ILE A 18 -2.363 -9.958 0.370 1.00 0.00 N ATOM 277 CA ILE A 18 -2.086 -8.628 -0.166 1.00 0.00 C ATOM 278 C ILE A 18 -3.165 -7.628 0.242 1.00 0.00 C ATOM 279 O ILE A 18 -3.062 -6.436 -0.048 1.00 0.00 O ATOM 280 CB ILE A 18 -2.008 -8.691 -1.692 1.00 0.00 C ATOM 281 CG1 ILE A 18 -1.751 -10.135 -2.130 1.00 0.00 C ATOM 282 CG2 ILE A 18 -0.866 -7.800 -2.182 1.00 0.00 C ATOM 283 CD1 ILE A 18 -1.397 -10.161 -3.618 1.00 0.00 C ATOM 0 H ILE A 18 -2.942 -10.546 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.133 -8.293 0.244 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.949 -8.343 -2.118 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.938 -10.565 -1.544 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.635 -10.745 -1.945 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.810 -7.845 -3.270 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.047 -6.771 -1.870 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.075 -8.148 -1.756 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.214 -11.189 -3.931 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.224 -9.748 -4.196 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.501 -9.565 -3.789 1.00 0.00 H new ATOM 295 N GLY A 19 -4.202 -8.122 0.905 1.00 0.00 N ATOM 296 CA GLY A 19 -5.301 -7.265 1.336 1.00 0.00 C ATOM 297 C GLY A 19 -4.800 -6.037 2.098 1.00 0.00 C ATOM 298 O GLY A 19 -4.289 -5.088 1.503 1.00 0.00 O ATOM 0 H GLY A 19 -4.306 -9.105 1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.874 -6.944 0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.979 -7.835 1.971 1.00 0.00 H new ATOM 302 N GLY A 20 -4.980 -6.065 3.416 1.00 0.00 N ATOM 303 CA GLY A 20 -4.578 -4.957 4.284 1.00 0.00 C ATOM 304 C GLY A 20 -3.322 -4.243 3.786 1.00 0.00 C ATOM 305 O GLY A 20 -3.169 -3.039 3.983 1.00 0.00 O ATOM 0 H GLY A 20 -5.405 -6.849 3.911 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.396 -4.240 4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.401 -5.335 5.291 1.00 0.00 H new ATOM 309 N LEU A 21 -2.420 -4.983 3.153 1.00 0.00 N ATOM 310 CA LEU A 21 -1.184 -4.385 2.654 1.00 0.00 C ATOM 311 C LEU A 21 -1.478 -3.348 1.572 1.00 0.00 C ATOM 312 O LEU A 21 -0.993 -2.217 1.634 1.00 0.00 O ATOM 313 CB LEU A 21 -0.264 -5.469 2.084 1.00 0.00 C ATOM 314 CG LEU A 21 -0.119 -6.619 3.087 1.00 0.00 C ATOM 315 CD1 LEU A 21 0.906 -7.625 2.558 1.00 0.00 C ATOM 316 CD2 LEU A 21 0.361 -6.077 4.436 1.00 0.00 C ATOM 0 H LEU A 21 -2.516 -5.983 2.974 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.689 -3.890 3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.670 -5.845 1.145 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.715 -5.045 1.861 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.086 -7.105 3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.012 -8.445 3.269 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.569 -8.018 1.599 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.869 -7.130 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.462 -6.900 5.144 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.327 -5.588 4.309 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.363 -5.357 4.817 1.00 0.00 H new ATOM 328 N VAL A 22 -2.267 -3.738 0.577 1.00 0.00 N ATOM 329 CA VAL A 22 -2.603 -2.828 -0.512 1.00 0.00 C ATOM 330 C VAL A 22 -3.486 -1.685 -0.019 1.00 0.00 C ATOM 331 O VAL A 22 -3.205 -0.518 -0.286 1.00 0.00 O ATOM 332 CB VAL A 22 -3.324 -3.589 -1.625 1.00 0.00 C ATOM 333 CG1 VAL A 22 -3.832 -2.598 -2.674 1.00 0.00 C ATOM 334 CG2 VAL A 22 -2.355 -4.572 -2.286 1.00 0.00 C ATOM 0 H VAL A 22 -2.682 -4.667 0.501 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.675 -2.406 -0.899 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.165 -4.137 -1.201 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.346 -3.140 -3.468 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.523 -1.896 -2.207 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.989 -2.051 -3.096 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.871 -5.114 -3.079 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.513 -4.024 -2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.990 -5.280 -1.541 1.00 0.00 H new ATOM 344 N ILE A 23 -4.549 -2.025 0.701 1.00 0.00 N ATOM 345 CA ILE A 23 -5.459 -1.009 1.219 1.00 0.00 C ATOM 346 C ILE A 23 -4.706 -0.014 2.097 1.00 0.00 C ATOM 347 O ILE A 23 -4.877 1.200 1.964 1.00 0.00 O ATOM 348 CB ILE A 23 -6.573 -1.674 2.027 1.00 0.00 C ATOM 349 CG1 ILE A 23 -7.098 -2.902 1.270 1.00 0.00 C ATOM 350 CG2 ILE A 23 -7.716 -0.680 2.234 1.00 0.00 C ATOM 351 CD1 ILE A 23 -7.404 -2.528 -0.184 1.00 0.00 C ATOM 0 H ILE A 23 -4.801 -2.985 0.938 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.895 -0.471 0.378 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.179 -1.985 2.994 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.359 -3.702 1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.998 -3.281 1.754 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.511 -1.154 2.810 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.347 0.192 2.774 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.107 -0.368 1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.776 -3.404 -0.715 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.159 -1.743 -0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.495 -2.171 -0.667 1.00 0.00 H new ATOM 363 N ALA A 24 -3.865 -0.531 2.987 1.00 0.00 N ATOM 364 CA ALA A 24 -3.089 0.329 3.872 1.00 0.00 C ATOM 365 C ALA A 24 -2.247 1.297 3.052 1.00 0.00 C ATOM 366 O ALA A 24 -2.067 2.457 3.426 1.00 0.00 O ATOM 367 CB ALA A 24 -2.173 -0.518 4.759 1.00 0.00 C ATOM 0 H ALA A 24 -3.705 -1.530 3.114 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.777 0.893 4.501 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.598 0.134 5.416 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.776 -1.198 5.360 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.492 -1.094 4.133 1.00 0.00 H new ATOM 373 N GLY A 25 -1.731 0.807 1.931 1.00 0.00 N ATOM 374 CA GLY A 25 -0.905 1.629 1.059 1.00 0.00 C ATOM 375 C GLY A 25 -1.682 2.829 0.525 1.00 0.00 C ATOM 376 O GLY A 25 -1.145 3.934 0.440 1.00 0.00 O ATOM 0 H GLY A 25 -1.870 -0.150 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.028 1.976 1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.543 1.028 0.225 1.00 0.00 H new ATOM 380 N ILE A 26 -2.943 2.612 0.152 1.00 0.00 N ATOM 381 CA ILE A 26 -3.753 3.703 -0.385 1.00 0.00 C ATOM 382 C ILE A 26 -3.989 4.789 0.665 1.00 0.00 C ATOM 383 O ILE A 26 -3.890 5.974 0.360 1.00 0.00 O ATOM 384 CB ILE A 26 -5.113 3.187 -0.878 1.00 0.00 C ATOM 385 CG1 ILE A 26 -4.938 1.925 -1.736 1.00 0.00 C ATOM 386 CG2 ILE A 26 -5.792 4.272 -1.718 1.00 0.00 C ATOM 387 CD1 ILE A 26 -3.798 2.114 -2.740 1.00 0.00 C ATOM 0 H ILE A 26 -3.417 1.711 0.210 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.199 4.128 -1.222 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.726 2.941 -0.011 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.728 1.069 -1.095 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.865 1.707 -2.266 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.758 3.909 -2.070 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.939 5.164 -1.109 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.163 4.516 -2.574 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.688 1.210 -3.340 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.024 2.957 -3.393 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.869 2.309 -2.204 1.00 0.00 H new ATOM 399 N LEU A 27 -4.319 4.386 1.889 1.00 0.00 N ATOM 400 CA LEU A 27 -4.592 5.352 2.956 1.00 0.00 C ATOM 401 C LEU A 27 -3.393 6.276 3.199 1.00 0.00 C ATOM 402 O LEU A 27 -3.546 7.495 3.279 1.00 0.00 O ATOM 403 CB LEU A 27 -4.939 4.597 4.247 1.00 0.00 C ATOM 404 CG LEU A 27 -5.454 5.569 5.320 1.00 0.00 C ATOM 405 CD1 LEU A 27 -6.782 6.202 4.884 1.00 0.00 C ATOM 406 CD2 LEU A 27 -5.674 4.804 6.629 1.00 0.00 C ATOM 0 H LEU A 27 -4.404 3.409 2.168 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.433 5.973 2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.696 3.841 4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.058 4.073 4.616 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.715 6.358 5.460 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.130 6.887 5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.636 6.750 3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.525 5.419 4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.039 5.489 7.394 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.407 4.014 6.470 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.732 4.364 6.956 1.00 0.00 H new ATOM 418 N PHE A 28 -2.209 5.687 3.312 1.00 0.00 N ATOM 419 CA PHE A 28 -0.987 6.450 3.540 1.00 0.00 C ATOM 420 C PHE A 28 -0.605 7.244 2.295 1.00 0.00 C ATOM 421 O PHE A 28 -0.199 8.396 2.393 1.00 0.00 O ATOM 422 CB PHE A 28 0.158 5.504 3.911 1.00 0.00 C ATOM 423 CG PHE A 28 0.151 5.260 5.399 1.00 0.00 C ATOM 424 CD1 PHE A 28 0.736 6.192 6.262 1.00 0.00 C ATOM 425 CD2 PHE A 28 -0.436 4.098 5.914 1.00 0.00 C ATOM 426 CE1 PHE A 28 0.733 5.963 7.643 1.00 0.00 C ATOM 427 CE2 PHE A 28 -0.438 3.869 7.294 1.00 0.00 C ATOM 428 CZ PHE A 28 0.147 4.802 8.159 1.00 0.00 C ATOM 0 H PHE A 28 -2.068 4.679 3.249 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.167 7.146 4.359 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.051 4.560 3.377 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.112 5.935 3.608 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.190 7.087 5.863 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.887 3.379 5.246 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.183 6.683 8.310 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.891 2.973 7.692 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.146 4.625 9.224 1.00 0.00 H new ATOM 438 N ILE A 29 -0.749 6.623 1.128 1.00 0.00 N ATOM 439 CA ILE A 29 -0.426 7.292 -0.131 1.00 0.00 C ATOM 440 C ILE A 29 -1.279 8.539 -0.246 1.00 0.00 C ATOM 441 O ILE A 29 -0.781 9.625 -0.530 1.00 0.00 O ATOM 442 CB ILE A 29 -0.685 6.363 -1.316 1.00 0.00 C ATOM 443 CG1 ILE A 29 0.503 5.414 -1.485 1.00 0.00 C ATOM 444 CG2 ILE A 29 -0.863 7.189 -2.592 1.00 0.00 C ATOM 445 CD1 ILE A 29 0.124 4.281 -2.440 1.00 0.00 C ATOM 0 H ILE A 29 -1.084 5.665 1.026 1.00 0.00 H new ATOM 0 HA ILE A 29 0.630 7.561 -0.142 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.592 5.787 -1.132 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.363 5.958 -1.874 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.795 5.005 -0.518 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.047 6.522 -3.434 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.709 7.865 -2.472 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.041 7.769 -2.779 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.972 3.606 -2.559 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.724 3.730 -2.033 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.147 4.698 -3.410 1.00 0.00 H new ATOM 457 N LEU A 30 -2.556 8.384 0.071 1.00 0.00 N ATOM 458 CA LEU A 30 -3.453 9.502 0.099 1.00 0.00 C ATOM 459 C LEU A 30 -2.921 10.383 1.188 1.00 0.00 C ATOM 460 O LEU A 30 -3.009 11.600 1.138 1.00 0.00 O ATOM 461 CB LEU A 30 -4.887 9.069 0.427 1.00 0.00 C ATOM 462 CG LEU A 30 -5.765 9.172 -0.821 1.00 0.00 C ATOM 463 CD1 LEU A 30 -5.244 8.218 -1.897 1.00 0.00 C ATOM 464 CD2 LEU A 30 -7.205 8.795 -0.460 1.00 0.00 C ATOM 0 H LEU A 30 -2.983 7.489 0.311 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.501 10.000 -0.869 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.890 8.045 0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.293 9.698 1.220 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.737 10.193 -1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.872 8.294 -2.785 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.219 8.484 -2.154 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.270 7.196 -1.520 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.833 8.867 -1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.229 7.774 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.578 9.475 0.305 1.00 0.00 H new ATOM 476 N GLY A 31 -2.370 9.713 2.195 1.00 0.00 N ATOM 477 CA GLY A 31 -1.812 10.409 3.349 1.00 0.00 C ATOM 478 C GLY A 31 -0.741 11.427 2.941 1.00 0.00 C ATOM 479 O GLY A 31 -0.794 12.587 3.351 1.00 0.00 O ATOM 0 H GLY A 31 -2.298 8.696 2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.611 10.919 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.379 9.682 4.036 1.00 0.00 H new ATOM 483 N ILE A 32 0.236 10.988 2.150 1.00 0.00 N ATOM 484 CA ILE A 32 1.315 11.878 1.719 1.00 0.00 C ATOM 485 C ILE A 32 0.812 12.918 0.723 1.00 0.00 C ATOM 486 O ILE A 32 1.136 14.098 0.833 1.00 0.00 O ATOM 487 CB ILE A 32 2.445 11.059 1.074 1.00 0.00 C ATOM 488 CG1 ILE A 32 2.786 9.847 1.950 1.00 0.00 C ATOM 489 CG2 ILE A 32 3.691 11.931 0.914 1.00 0.00 C ATOM 490 CD1 ILE A 32 2.991 10.285 3.402 1.00 0.00 C ATOM 0 H ILE A 32 0.304 10.033 1.797 1.00 0.00 H new ATOM 0 HA ILE A 32 1.691 12.398 2.600 1.00 0.00 H new ATOM 0 HB ILE A 32 2.111 10.714 0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.983 9.112 1.894 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.689 9.363 1.578 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.489 11.346 0.457 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.458 12.786 0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.016 12.284 1.893 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.232 9.416 4.014 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.809 11.003 3.453 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.077 10.748 3.775 1.00 0.00 H new ATOM 502 N LEU A 33 0.015 12.479 -0.245 1.00 0.00 N ATOM 503 CA LEU A 33 -0.520 13.397 -1.245 1.00 0.00 C ATOM 504 C LEU A 33 -1.375 14.460 -0.572 1.00 0.00 C ATOM 505 O LEU A 33 -1.261 15.649 -0.866 1.00 0.00 O ATOM 506 CB LEU A 33 -1.372 12.628 -2.258 1.00 0.00 C ATOM 507 CG LEU A 33 -0.506 11.616 -3.018 1.00 0.00 C ATOM 508 CD1 LEU A 33 -1.395 10.782 -3.941 1.00 0.00 C ATOM 509 CD2 LEU A 33 0.555 12.342 -3.855 1.00 0.00 C ATOM 0 H LEU A 33 -0.272 11.507 -0.359 1.00 0.00 H new ATOM 0 HA LEU A 33 0.312 13.876 -1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.182 12.111 -1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.832 13.324 -2.960 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.005 10.969 -2.298 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.782 10.062 -4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.139 10.251 -3.347 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.898 11.438 -4.652 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.161 11.610 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.065 12.999 -4.573 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.194 12.933 -3.199 1.00 0.00 H new ATOM 521 N ILE A 34 -2.237 14.012 0.328 1.00 0.00 N ATOM 522 CA ILE A 34 -3.130 14.923 1.045 1.00 0.00 C ATOM 523 C ILE A 34 -2.351 15.963 1.856 1.00 0.00 C ATOM 524 O ILE A 34 -2.703 17.141 1.864 1.00 0.00 O ATOM 525 CB ILE A 34 -4.037 14.147 2.001 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.138 13.430 1.211 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.679 15.122 2.989 1.00 0.00 C ATOM 528 CD1 ILE A 34 -5.762 12.327 2.075 1.00 0.00 C ATOM 0 H ILE A 34 -2.341 13.029 0.582 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.727 15.435 0.290 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.443 13.409 2.540 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.904 14.144 0.907 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.723 13.000 0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.327 14.573 3.673 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.900 15.631 3.557 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.269 15.858 2.443 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.544 11.820 1.509 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.994 11.607 2.357 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.193 12.769 2.974 1.00 0.00 H new ATOM 540 N VAL A 35 -1.315 15.519 2.565 1.00 0.00 N ATOM 541 CA VAL A 35 -0.532 16.432 3.402 1.00 0.00 C ATOM 542 C VAL A 35 0.096 17.565 2.588 1.00 0.00 C ATOM 543 O VAL A 35 -0.077 18.739 2.919 1.00 0.00 O ATOM 544 CB VAL A 35 0.573 15.658 4.123 1.00 0.00 C ATOM 545 CG1 VAL A 35 1.597 16.642 4.692 1.00 0.00 C ATOM 546 CG2 VAL A 35 -0.040 14.845 5.267 1.00 0.00 C ATOM 0 H VAL A 35 -1.000 14.549 2.579 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.216 16.876 4.125 1.00 0.00 H new ATOM 0 HB VAL A 35 1.065 14.986 3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.385 16.091 5.206 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.032 17.224 3.880 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.105 17.313 5.396 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.746 14.292 5.782 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.531 15.518 5.970 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.772 14.145 4.864 1.00 0.00 H new ATOM 556 N LEU A 36 0.821 17.220 1.529 1.00 0.00 N ATOM 557 CA LEU A 36 1.460 18.239 0.696 1.00 0.00 C ATOM 558 C LEU A 36 0.405 19.070 -0.024 1.00 0.00 C ATOM 559 O LEU A 36 0.606 20.255 -0.291 1.00 0.00 O ATOM 560 CB LEU A 36 2.390 17.591 -0.347 1.00 0.00 C ATOM 561 CG LEU A 36 3.697 17.079 0.292 1.00 0.00 C ATOM 562 CD1 LEU A 36 3.478 15.686 0.881 1.00 0.00 C ATOM 563 CD2 LEU A 36 4.777 16.995 -0.788 1.00 0.00 C ATOM 0 H LEU A 36 0.981 16.259 1.228 1.00 0.00 H new ATOM 0 HA LEU A 36 2.051 18.882 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.873 16.762 -0.830 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.626 18.317 -1.125 1.00 0.00 H new ATOM 0 HG LEU A 36 4.004 17.763 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.405 15.331 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.700 15.731 1.643 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.172 15.001 0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.706 16.634 -0.346 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.456 16.308 -1.571 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.940 17.984 -1.217 1.00 0.00 H new ATOM 575 N SER A 37 -0.715 18.435 -0.343 1.00 0.00 N ATOM 576 CA SER A 37 -1.798 19.113 -1.044 1.00 0.00 C ATOM 577 C SER A 37 -2.335 20.286 -0.233 1.00 0.00 C ATOM 578 O SER A 37 -2.721 21.313 -0.794 1.00 0.00 O ATOM 579 CB SER A 37 -2.930 18.128 -1.307 1.00 0.00 C ATOM 580 OG SER A 37 -2.565 17.257 -2.369 1.00 0.00 O ATOM 0 H SER A 37 -0.897 17.455 -0.129 1.00 0.00 H new ATOM 0 HA SER A 37 -1.403 19.496 -1.985 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.141 17.552 -0.406 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.843 18.667 -1.562 1.00 0.00 H new ATOM 0 HG SER A 37 -1.842 16.665 -2.073 1.00 0.00 H new ATOM 586 N ARG A 38 -2.370 20.131 1.085 1.00 0.00 N ATOM 587 CA ARG A 38 -2.877 21.190 1.949 1.00 0.00 C ATOM 588 C ARG A 38 -2.097 22.479 1.728 1.00 0.00 C ATOM 589 O ARG A 38 -2.663 23.572 1.755 1.00 0.00 O ATOM 590 CB ARG A 38 -2.760 20.770 3.414 1.00 0.00 C ATOM 591 CG ARG A 38 -3.838 19.734 3.737 1.00 0.00 C ATOM 592 CD ARG A 38 -3.702 19.296 5.195 1.00 0.00 C ATOM 593 NE ARG A 38 -4.887 19.687 5.949 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.190 19.100 7.101 1.00 0.00 C ATOM 595 NH1 ARG A 38 -4.422 18.158 7.575 1.00 0.00 N ATOM 596 NH2 ARG A 38 -6.258 19.466 7.758 1.00 0.00 N ATOM 0 H ARG A 38 -2.057 19.293 1.575 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.924 21.363 1.702 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.771 20.353 3.606 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.871 21.639 4.062 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -4.828 20.157 3.564 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.739 18.873 3.076 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.569 18.215 5.247 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.814 19.748 5.637 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.493 20.423 5.586 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.589 17.872 7.061 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.655 17.707 8.460 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.858 20.202 7.386 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.492 19.016 8.643 1.00 0.00 H new ATOM 610 N ARG A 39 -0.796 22.346 1.501 1.00 0.00 N ATOM 611 CA ARG A 39 0.046 23.510 1.268 1.00 0.00 C ATOM 612 C ARG A 39 -0.429 24.272 0.035 1.00 0.00 C ATOM 613 O ARG A 39 -0.260 25.487 -0.059 1.00 0.00 O ATOM 614 CB ARG A 39 1.499 23.074 1.077 1.00 0.00 C ATOM 615 CG ARG A 39 2.397 24.308 0.957 1.00 0.00 C ATOM 616 CD ARG A 39 3.853 23.867 0.814 1.00 0.00 C ATOM 617 NE ARG A 39 4.733 25.030 0.778 1.00 0.00 N ATOM 618 CZ ARG A 39 4.939 25.770 1.862 1.00 0.00 C ATOM 619 NH1 ARG A 39 4.346 25.465 2.984 1.00 0.00 N ATOM 620 NH2 ARG A 39 5.735 26.802 1.805 1.00 0.00 N ATOM 0 H ARG A 39 -0.306 21.452 1.474 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.022 24.167 2.135 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.818 22.461 1.920 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.589 22.458 0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.100 24.904 0.094 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.282 24.941 1.837 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.128 23.220 1.647 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.975 23.282 -0.097 1.00 0.00 H new ATOM 0 HE ARG A 39 5.198 25.279 -0.095 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.724 24.658 3.029 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.505 26.034 3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.199 27.040 0.928 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.893 27.370 2.637 1.00 0.00 H new ATOM 634 N CYS A 40 -1.020 23.547 -0.910 1.00 0.00 N ATOM 635 CA CYS A 40 -1.512 24.165 -2.136 1.00 0.00 C ATOM 636 C CYS A 40 -2.564 25.228 -1.828 1.00 0.00 C ATOM 637 O CYS A 40 -2.577 26.293 -2.442 1.00 0.00 O ATOM 638 CB CYS A 40 -2.111 23.097 -3.054 1.00 0.00 C ATOM 639 SG CYS A 40 -3.868 22.887 -2.675 1.00 0.00 S ATOM 0 H CYS A 40 -1.169 22.540 -0.851 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.672 24.646 -2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.986 23.388 -4.097 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.584 22.152 -2.921 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.000 22.097 -1.651 1.00 0.00 H new ATOM 645 N ARG A 41 -3.443 24.933 -0.875 1.00 0.00 N ATOM 646 CA ARG A 41 -4.491 25.879 -0.504 1.00 0.00 C ATOM 647 C ARG A 41 -3.880 27.174 0.019 1.00 0.00 C ATOM 648 O ARG A 41 -4.310 28.268 -0.348 1.00 0.00 O ATOM 649 CB ARG A 41 -5.396 25.270 0.570 1.00 0.00 C ATOM 650 CG ARG A 41 -6.526 26.247 0.899 1.00 0.00 C ATOM 651 CD ARG A 41 -7.520 25.578 1.849 1.00 0.00 C ATOM 652 NE ARG A 41 -8.510 26.547 2.306 1.00 0.00 N ATOM 653 CZ ARG A 41 -9.526 26.910 1.531 1.00 0.00 C ATOM 654 NH1 ARG A 41 -9.655 26.398 0.338 1.00 0.00 N ATOM 655 NH2 ARG A 41 -10.396 27.782 1.963 1.00 0.00 N ATOM 0 H ARG A 41 -3.452 24.058 -0.351 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.084 26.100 -1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.809 24.324 0.219 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -4.817 25.051 1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.119 27.148 1.357 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.032 26.555 -0.016 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -8.017 24.750 1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.991 25.157 2.704 1.00 0.00 H new ATOM 0 HE ARG A 41 -8.421 26.953 3.237 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.975 25.718 -0.001 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.436 26.678 -0.255 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -10.295 28.184 2.895 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -11.176 28.061 1.369 1.00 0.00 H new ATOM 669 N CYS A 42 -2.877 27.043 0.879 1.00 0.00 N ATOM 670 CA CYS A 42 -2.215 28.210 1.448 1.00 0.00 C ATOM 671 C CYS A 42 -1.340 28.895 0.400 1.00 0.00 C ATOM 672 O CYS A 42 -1.371 30.117 0.252 1.00 0.00 O ATOM 673 CB CYS A 42 -1.359 27.788 2.646 1.00 0.00 C ATOM 674 SG CYS A 42 -2.366 27.830 4.152 1.00 0.00 S ATOM 0 H CYS A 42 -2.506 26.147 1.196 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.977 28.916 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.963 26.785 2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.504 28.456 2.749 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.641 27.470 5.169 1.00 0.00 H new ATOM 680 N LYS A 43 -0.561 28.097 -0.325 1.00 0.00 N ATOM 681 CA LYS A 43 0.324 28.628 -1.357 1.00 0.00 C ATOM 682 C LYS A 43 -0.475 29.214 -2.521 1.00 0.00 C ATOM 683 O LYS A 43 -0.001 30.110 -3.219 1.00 0.00 O ATOM 684 CB LYS A 43 1.238 27.514 -1.876 1.00 0.00 C ATOM 685 CG LYS A 43 2.297 28.100 -2.812 1.00 0.00 C ATOM 686 CD LYS A 43 3.166 26.972 -3.369 1.00 0.00 C ATOM 687 CE LYS A 43 4.369 27.570 -4.101 1.00 0.00 C ATOM 688 NZ LYS A 43 4.134 29.023 -4.338 1.00 0.00 N ATOM 0 H LYS A 43 -0.525 27.083 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 43 0.923 29.424 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.720 27.008 -1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.648 26.765 -2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.817 28.641 -3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.916 28.818 -2.274 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.504 26.325 -2.559 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.583 26.352 -4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.274 27.429 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.523 27.056 -5.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.903 29.408 -4.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.227 29.152 -4.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.109 29.524 -3.427 1.00 0.00 H new ATOM 702 N PHE A 44 -1.681 28.696 -2.736 1.00 0.00 N ATOM 703 CA PHE A 44 -2.522 29.174 -3.832 1.00 0.00 C ATOM 704 C PHE A 44 -2.959 30.619 -3.609 1.00 0.00 C ATOM 705 O PHE A 44 -2.905 31.437 -4.526 1.00 0.00 O ATOM 706 CB PHE A 44 -3.757 28.286 -3.975 1.00 0.00 C ATOM 707 CG PHE A 44 -4.814 29.025 -4.762 1.00 0.00 C ATOM 708 CD1 PHE A 44 -4.681 29.171 -6.147 1.00 0.00 C ATOM 709 CD2 PHE A 44 -5.924 29.568 -4.103 1.00 0.00 C ATOM 710 CE1 PHE A 44 -5.657 29.862 -6.875 1.00 0.00 C ATOM 711 CE2 PHE A 44 -6.900 30.257 -4.832 1.00 0.00 C ATOM 712 CZ PHE A 44 -6.767 30.404 -6.218 1.00 0.00 C ATOM 0 H PHE A 44 -2.096 27.953 -2.173 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.930 29.130 -4.746 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.494 27.357 -4.480 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -4.141 28.017 -2.991 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.825 28.751 -6.655 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -6.027 29.455 -3.034 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.553 29.977 -7.944 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -7.757 30.676 -4.325 1.00 0.00 H new ATOM 0 HZ PHE A 44 -7.521 30.936 -6.780 1.00 0.00 H new ATOM 722 N ASN A 45 -3.399 30.930 -2.394 1.00 0.00 N ATOM 723 CA ASN A 45 -3.845 32.285 -2.087 1.00 0.00 C ATOM 724 C ASN A 45 -2.650 33.198 -1.840 1.00 0.00 C ATOM 725 O ASN A 45 -1.949 33.064 -0.837 1.00 0.00 O ATOM 726 CB ASN A 45 -4.750 32.273 -0.854 1.00 0.00 C ATOM 727 CG ASN A 45 -5.811 33.362 -0.977 1.00 0.00 C ATOM 728 OD1 ASN A 45 -5.492 34.517 -1.493 1.00 0.00 O flip ATOM 729 ND2 ASN A 45 -6.963 33.153 -0.594 1.00 0.00 N flip ATOM 0 H ASN A 45 -3.456 30.273 -1.616 1.00 0.00 H new ATOM 0 HA ASN A 45 -4.406 32.665 -2.941 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.227 31.298 -0.752 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.156 32.432 0.046 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.210 32.249 -0.191 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.670 33.884 -0.680 1.00 0.00 H new