USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=5 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= -1.16! K(o=-1.2!,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0904 K(o=-0.09,f=-0.79) USER MOD Single : A 37 SER OG : rot 75:sc= 0.725 USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot 180:sc= 0.0999 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.111 K(o=-0.11,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -4.274 -17.884 3.017 1.00 0.00 N ATOM 192 CA TYR A 13 -4.299 -16.426 3.049 1.00 0.00 C ATOM 193 C TYR A 13 -3.887 -15.852 1.698 1.00 0.00 C ATOM 194 O TYR A 13 -3.312 -14.768 1.626 1.00 0.00 O ATOM 195 CB TYR A 13 -3.346 -15.913 4.130 1.00 0.00 C ATOM 196 CG TYR A 13 -3.846 -16.346 5.487 1.00 0.00 C ATOM 197 CD1 TYR A 13 -3.747 -17.687 5.874 1.00 0.00 C ATOM 198 CD2 TYR A 13 -4.411 -15.406 6.358 1.00 0.00 C ATOM 199 CE1 TYR A 13 -4.210 -18.089 7.131 1.00 0.00 C ATOM 200 CE2 TYR A 13 -4.874 -15.808 7.616 1.00 0.00 C ATOM 201 CZ TYR A 13 -4.775 -17.151 8.003 1.00 0.00 C ATOM 202 OH TYR A 13 -5.231 -17.550 9.243 1.00 0.00 O ATOM 0 HA TYR A 13 -5.316 -16.105 3.274 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.342 -16.302 3.959 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.279 -14.826 4.085 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.313 -18.412 5.202 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.489 -14.371 6.059 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.132 -19.124 7.429 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.308 -15.083 8.289 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.592 -16.776 9.723 1.00 0.00 H new ATOM 212 N GLN A 14 -4.180 -16.588 0.633 1.00 0.00 N ATOM 213 CA GLN A 14 -3.823 -16.150 -0.712 1.00 0.00 C ATOM 214 C GLN A 14 -4.301 -14.724 -0.978 1.00 0.00 C ATOM 215 O GLN A 14 -3.527 -13.875 -1.413 1.00 0.00 O ATOM 216 CB GLN A 14 -4.449 -17.093 -1.741 1.00 0.00 C ATOM 217 CG GLN A 14 -3.918 -18.510 -1.524 1.00 0.00 C ATOM 218 CD GLN A 14 -4.518 -19.457 -2.560 1.00 0.00 C ATOM 219 OE1 GLN A 14 -4.143 -20.627 -2.622 1.00 0.00 O ATOM 220 NE2 GLN A 14 -5.432 -19.017 -3.383 1.00 0.00 N ATOM 0 H GLN A 14 -4.661 -17.486 0.673 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.736 -16.169 -0.796 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.535 -17.082 -1.647 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.213 -16.755 -2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.831 -18.515 -1.601 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.168 -18.851 -0.519 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -5.742 -18.047 -3.330 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.836 -19.644 -4.079 1.00 0.00 H new ATOM 229 N SER A 15 -5.580 -14.468 -0.726 1.00 0.00 N ATOM 230 CA SER A 15 -6.138 -13.138 -0.958 1.00 0.00 C ATOM 231 C SER A 15 -5.815 -12.183 0.190 1.00 0.00 C ATOM 232 O SER A 15 -5.614 -10.987 -0.028 1.00 0.00 O ATOM 233 CB SER A 15 -7.654 -13.238 -1.128 1.00 0.00 C ATOM 234 OG SER A 15 -8.244 -13.611 0.110 1.00 0.00 O ATOM 0 H SER A 15 -6.244 -15.153 -0.366 1.00 0.00 H new ATOM 0 HA SER A 15 -5.685 -12.739 -1.866 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.057 -12.282 -1.462 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.897 -13.973 -1.895 1.00 0.00 H new ATOM 0 HG SER A 15 -9.216 -13.674 0.003 1.00 0.00 H new ATOM 240 N LEU A 16 -5.779 -12.707 1.409 1.00 0.00 N ATOM 241 CA LEU A 16 -5.495 -11.876 2.577 1.00 0.00 C ATOM 242 C LEU A 16 -3.996 -11.621 2.731 1.00 0.00 C ATOM 243 O LEU A 16 -3.573 -10.901 3.634 1.00 0.00 O ATOM 244 CB LEU A 16 -6.032 -12.547 3.845 1.00 0.00 C ATOM 245 CG LEU A 16 -7.034 -11.616 4.533 1.00 0.00 C ATOM 246 CD1 LEU A 16 -8.265 -11.435 3.642 1.00 0.00 C ATOM 247 CD2 LEU A 16 -7.460 -12.228 5.869 1.00 0.00 C ATOM 0 H LEU A 16 -5.941 -13.693 1.616 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.993 -10.917 2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.512 -13.492 3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.210 -12.778 4.523 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.567 -10.646 4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.976 -10.772 4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.964 -11.000 2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.733 -12.404 3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.174 -11.567 6.361 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.925 -13.198 5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.585 -12.356 6.506 1.00 0.00 H new ATOM 259 N GLN A 17 -3.194 -12.222 1.860 1.00 0.00 N ATOM 260 CA GLN A 17 -1.746 -12.049 1.930 1.00 0.00 C ATOM 261 C GLN A 17 -1.331 -10.654 1.464 1.00 0.00 C ATOM 262 O GLN A 17 -0.502 -10.001 2.096 1.00 0.00 O ATOM 263 CB GLN A 17 -1.051 -13.103 1.062 1.00 0.00 C ATOM 264 CG GLN A 17 -0.486 -14.216 1.948 1.00 0.00 C ATOM 265 CD GLN A 17 0.771 -13.727 2.660 1.00 0.00 C ATOM 266 OE1 GLN A 17 1.613 -13.069 2.052 1.00 0.00 O ATOM 267 NE2 GLN A 17 0.948 -14.014 3.921 1.00 0.00 N ATOM 0 H GLN A 17 -3.516 -12.827 1.105 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.444 -12.169 2.970 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.758 -13.520 0.345 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.249 -12.641 0.487 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.232 -14.524 2.680 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.254 -15.092 1.342 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.248 -14.560 4.423 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.787 -13.692 4.404 1.00 0.00 H new ATOM 276 N ILE A 18 -1.897 -10.211 0.344 1.00 0.00 N ATOM 277 CA ILE A 18 -1.559 -8.899 -0.207 1.00 0.00 C ATOM 278 C ILE A 18 -2.589 -7.845 0.199 1.00 0.00 C ATOM 279 O ILE A 18 -2.320 -6.646 0.137 1.00 0.00 O ATOM 280 CB ILE A 18 -1.496 -8.983 -1.735 1.00 0.00 C ATOM 281 CG1 ILE A 18 -0.732 -10.245 -2.157 1.00 0.00 C ATOM 282 CG2 ILE A 18 -0.789 -7.750 -2.302 1.00 0.00 C ATOM 283 CD1 ILE A 18 0.623 -10.310 -1.442 1.00 0.00 C ATOM 0 H ILE A 18 -2.586 -10.735 -0.196 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.589 -8.604 0.192 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.513 -9.025 -2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.320 -11.131 -1.918 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.582 -10.244 -3.237 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.750 -7.821 -3.389 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.337 -6.852 -2.016 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.225 -7.697 -1.905 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.154 -11.210 -1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.214 -9.432 -1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.465 -10.334 -0.364 1.00 0.00 H new ATOM 295 N GLY A 19 -3.768 -8.293 0.607 1.00 0.00 N ATOM 296 CA GLY A 19 -4.827 -7.369 1.005 1.00 0.00 C ATOM 297 C GLY A 19 -4.289 -6.239 1.883 1.00 0.00 C ATOM 298 O GLY A 19 -3.831 -5.215 1.377 1.00 0.00 O ATOM 0 H GLY A 19 -4.017 -9.280 0.672 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.296 -6.948 0.116 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.601 -7.913 1.546 1.00 0.00 H new ATOM 302 N GLY A 20 -4.370 -6.441 3.197 1.00 0.00 N ATOM 303 CA GLY A 20 -3.914 -5.449 4.172 1.00 0.00 C ATOM 304 C GLY A 20 -2.715 -4.648 3.671 1.00 0.00 C ATOM 305 O GLY A 20 -2.550 -3.478 4.021 1.00 0.00 O ATOM 0 H GLY A 20 -4.751 -7.290 3.615 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.733 -4.767 4.402 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.648 -5.953 5.101 1.00 0.00 H new ATOM 309 N LEU A 21 -1.874 -5.282 2.864 1.00 0.00 N ATOM 310 CA LEU A 21 -0.688 -4.616 2.340 1.00 0.00 C ATOM 311 C LEU A 21 -1.046 -3.549 1.304 1.00 0.00 C ATOM 312 O LEU A 21 -0.577 -2.412 1.389 1.00 0.00 O ATOM 313 CB LEU A 21 0.252 -5.649 1.709 1.00 0.00 C ATOM 314 CG LEU A 21 1.283 -6.106 2.744 1.00 0.00 C ATOM 315 CD1 LEU A 21 0.566 -6.689 3.963 1.00 0.00 C ATOM 316 CD2 LEU A 21 2.186 -7.176 2.124 1.00 0.00 C ATOM 0 H LEU A 21 -1.989 -6.249 2.560 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.191 -4.120 3.174 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.320 -6.504 1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.756 -5.216 0.845 1.00 0.00 H new ATOM 0 HG LEU A 21 1.886 -5.253 3.054 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.303 -7.013 4.698 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.077 -5.928 4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.040 -7.542 3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.921 -7.503 2.860 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.581 -8.027 1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.700 -6.761 1.257 1.00 0.00 H new ATOM 328 N VAL A 22 -1.857 -3.919 0.314 1.00 0.00 N ATOM 329 CA VAL A 22 -2.224 -2.973 -0.736 1.00 0.00 C ATOM 330 C VAL A 22 -3.089 -1.834 -0.204 1.00 0.00 C ATOM 331 O VAL A 22 -2.788 -0.666 -0.441 1.00 0.00 O ATOM 332 CB VAL A 22 -2.984 -3.694 -1.850 1.00 0.00 C ATOM 333 CG1 VAL A 22 -3.742 -2.667 -2.697 1.00 0.00 C ATOM 334 CG2 VAL A 22 -1.992 -4.446 -2.736 1.00 0.00 C ATOM 0 H VAL A 22 -2.265 -4.849 0.218 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.298 -2.548 -1.123 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.691 -4.399 -1.411 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.284 -3.180 -3.492 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.448 -2.126 -2.067 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.034 -1.964 -3.136 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.532 -4.961 -3.531 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.287 -3.739 -3.174 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.448 -5.175 -2.136 1.00 0.00 H new ATOM 344 N ILE A 23 -4.155 -2.169 0.516 1.00 0.00 N ATOM 345 CA ILE A 23 -5.041 -1.139 1.056 1.00 0.00 C ATOM 346 C ILE A 23 -4.272 -0.198 1.975 1.00 0.00 C ATOM 347 O ILE A 23 -4.490 1.015 1.962 1.00 0.00 O ATOM 348 CB ILE A 23 -6.204 -1.778 1.818 1.00 0.00 C ATOM 349 CG1 ILE A 23 -5.661 -2.647 2.951 1.00 0.00 C ATOM 350 CG2 ILE A 23 -7.027 -2.649 0.867 1.00 0.00 C ATOM 351 CD1 ILE A 23 -6.812 -3.427 3.588 1.00 0.00 C ATOM 0 H ILE A 23 -4.425 -3.127 0.737 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.441 -0.564 0.221 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.835 -0.991 2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.908 -3.336 2.567 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.171 -2.024 3.699 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.854 -3.102 1.413 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.420 -2.033 0.058 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.394 -3.433 0.451 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.427 -4.048 4.397 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.549 -2.729 3.986 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.282 -4.061 2.836 1.00 0.00 H new ATOM 363 N ALA A 24 -3.367 -0.761 2.766 1.00 0.00 N ATOM 364 CA ALA A 24 -2.569 0.043 3.677 1.00 0.00 C ATOM 365 C ALA A 24 -1.749 1.059 2.891 1.00 0.00 C ATOM 366 O ALA A 24 -1.560 2.201 3.323 1.00 0.00 O ATOM 367 CB ALA A 24 -1.633 -0.864 4.482 1.00 0.00 C ATOM 0 H ALA A 24 -3.170 -1.761 2.794 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.233 0.573 4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.036 -0.258 5.164 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.223 -1.580 5.055 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.972 -1.401 3.801 1.00 0.00 H new ATOM 373 N GLY A 25 -1.263 0.631 1.730 1.00 0.00 N ATOM 374 CA GLY A 25 -0.460 1.497 0.879 1.00 0.00 C ATOM 375 C GLY A 25 -1.260 2.694 0.380 1.00 0.00 C ATOM 376 O GLY A 25 -0.738 3.802 0.319 1.00 0.00 O ATOM 0 H GLY A 25 -1.412 -0.308 1.359 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.411 1.847 1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.088 0.927 0.028 1.00 0.00 H new ATOM 380 N ILE A 26 -2.520 2.471 0.011 1.00 0.00 N ATOM 381 CA ILE A 26 -3.355 3.562 -0.495 1.00 0.00 C ATOM 382 C ILE A 26 -3.581 4.624 0.577 1.00 0.00 C ATOM 383 O ILE A 26 -3.556 5.819 0.286 1.00 0.00 O ATOM 384 CB ILE A 26 -4.717 3.036 -0.969 1.00 0.00 C ATOM 385 CG1 ILE A 26 -4.542 1.781 -1.831 1.00 0.00 C ATOM 386 CG2 ILE A 26 -5.419 4.115 -1.795 1.00 0.00 C ATOM 387 CD1 ILE A 26 -3.412 1.982 -2.844 1.00 0.00 C ATOM 0 H ILE A 26 -2.980 1.562 0.051 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.825 4.008 -1.337 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.315 2.783 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.321 0.924 -1.195 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.472 1.559 -2.354 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.386 3.743 -2.132 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.566 5.004 -1.182 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.806 4.368 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.301 1.082 -3.448 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.649 2.826 -3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.480 2.181 -2.315 1.00 0.00 H new ATOM 399 N LEU A 27 -3.824 4.192 1.809 1.00 0.00 N ATOM 400 CA LEU A 27 -4.072 5.141 2.892 1.00 0.00 C ATOM 401 C LEU A 27 -2.861 6.055 3.117 1.00 0.00 C ATOM 402 O LEU A 27 -3.000 7.275 3.199 1.00 0.00 O ATOM 403 CB LEU A 27 -4.384 4.368 4.180 1.00 0.00 C ATOM 404 CG LEU A 27 -4.893 5.329 5.265 1.00 0.00 C ATOM 405 CD1 LEU A 27 -6.249 5.930 4.866 1.00 0.00 C ATOM 406 CD2 LEU A 27 -5.050 4.562 6.580 1.00 0.00 C ATOM 0 H LEU A 27 -3.855 3.210 2.082 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.921 5.767 2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.134 3.603 3.981 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.489 3.854 4.530 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.173 6.139 5.383 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.591 6.607 5.648 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.142 6.480 3.931 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.977 5.130 4.735 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.411 5.238 7.355 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.765 3.750 6.445 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.086 4.150 6.878 1.00 0.00 H new ATOM 418 N PHE A 28 -1.680 5.454 3.210 1.00 0.00 N ATOM 419 CA PHE A 28 -0.443 6.205 3.417 1.00 0.00 C ATOM 420 C PHE A 28 -0.039 6.977 2.161 1.00 0.00 C ATOM 421 O PHE A 28 0.476 8.086 2.248 1.00 0.00 O ATOM 422 CB PHE A 28 0.684 5.254 3.825 1.00 0.00 C ATOM 423 CG PHE A 28 0.625 5.017 5.317 1.00 0.00 C ATOM 424 CD1 PHE A 28 1.139 5.976 6.198 1.00 0.00 C ATOM 425 CD2 PHE A 28 0.053 3.840 5.820 1.00 0.00 C ATOM 426 CE1 PHE A 28 1.084 5.759 7.581 1.00 0.00 C ATOM 427 CE2 PHE A 28 -0.001 3.624 7.203 1.00 0.00 C ATOM 428 CZ PHE A 28 0.514 4.584 8.083 1.00 0.00 C ATOM 0 H PHE A 28 -1.551 4.444 3.145 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.620 6.927 4.215 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.588 4.308 3.291 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.650 5.678 3.551 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.578 6.884 5.811 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.346 3.100 5.142 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.482 6.499 8.260 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.440 2.717 7.591 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.471 4.417 9.149 1.00 0.00 H new ATOM 438 N ILE A 29 -0.273 6.383 0.994 1.00 0.00 N ATOM 439 CA ILE A 29 0.073 7.030 -0.271 1.00 0.00 C ATOM 440 C ILE A 29 -0.816 8.243 -0.480 1.00 0.00 C ATOM 441 O ILE A 29 -0.347 9.327 -0.822 1.00 0.00 O ATOM 442 CB ILE A 29 -0.102 6.055 -1.437 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.100 5.107 -1.486 1.00 0.00 C ATOM 444 CG2 ILE A 29 -0.194 6.838 -2.747 1.00 0.00 C ATOM 445 CD1 ILE A 29 0.808 3.954 -2.447 1.00 0.00 C ATOM 0 H ILE A 29 -0.698 5.461 0.896 1.00 0.00 H new ATOM 0 HA ILE A 29 1.116 7.343 -0.232 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.016 5.477 -1.299 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.989 5.648 -1.811 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.310 4.718 -0.489 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.319 6.144 -3.578 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.048 7.514 -2.708 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.719 7.415 -2.891 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.665 3.281 -2.480 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.070 3.407 -2.103 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.620 4.351 -3.445 1.00 0.00 H new ATOM 457 N LEU A 30 -2.096 8.056 -0.201 1.00 0.00 N ATOM 458 CA LEU A 30 -3.050 9.124 -0.277 1.00 0.00 C ATOM 459 C LEU A 30 -2.641 10.100 0.787 1.00 0.00 C ATOM 460 O LEU A 30 -2.775 11.312 0.650 1.00 0.00 O ATOM 461 CB LEU A 30 -4.464 8.593 -0.016 1.00 0.00 C ATOM 462 CG LEU A 30 -5.500 9.657 -0.380 1.00 0.00 C ATOM 463 CD1 LEU A 30 -5.892 9.509 -1.854 1.00 0.00 C ATOM 464 CD2 LEU A 30 -6.739 9.470 0.500 1.00 0.00 C ATOM 0 H LEU A 30 -2.491 7.159 0.082 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.066 9.590 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.636 7.691 -0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.569 8.316 1.033 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.080 10.650 -0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.631 10.268 -2.112 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.008 9.635 -2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.316 8.519 -2.020 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.483 10.225 0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.158 8.478 0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.460 9.574 1.548 1.00 0.00 H new ATOM 476 N GLY A 31 -2.136 9.515 1.868 1.00 0.00 N ATOM 477 CA GLY A 31 -1.684 10.303 3.013 1.00 0.00 C ATOM 478 C GLY A 31 -0.556 11.267 2.630 1.00 0.00 C ATOM 479 O GLY A 31 -0.633 12.464 2.906 1.00 0.00 O ATOM 0 H GLY A 31 -2.029 8.506 1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.523 10.868 3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.339 9.634 3.801 1.00 0.00 H new ATOM 483 N ILE A 32 0.494 10.741 2.001 1.00 0.00 N ATOM 484 CA ILE A 32 1.628 11.573 1.602 1.00 0.00 C ATOM 485 C ILE A 32 1.200 12.623 0.584 1.00 0.00 C ATOM 486 O ILE A 32 1.570 13.792 0.694 1.00 0.00 O ATOM 487 CB ILE A 32 2.727 10.702 0.988 1.00 0.00 C ATOM 488 CG1 ILE A 32 3.284 9.751 2.050 1.00 0.00 C ATOM 489 CG2 ILE A 32 3.860 11.593 0.467 1.00 0.00 C ATOM 490 CD1 ILE A 32 4.109 8.655 1.372 1.00 0.00 C ATOM 0 H ILE A 32 0.583 9.754 1.759 1.00 0.00 H new ATOM 0 HA ILE A 32 2.007 12.075 2.492 1.00 0.00 H new ATOM 0 HB ILE A 32 2.307 10.125 0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.903 10.302 2.758 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.468 9.307 2.620 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.641 10.970 0.030 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.470 12.271 -0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.276 12.172 1.292 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.506 7.978 2.128 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.476 8.097 0.682 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.934 9.108 0.822 1.00 0.00 H new ATOM 502 N LEU A 33 0.414 12.203 -0.402 1.00 0.00 N ATOM 503 CA LEU A 33 -0.057 13.126 -1.424 1.00 0.00 C ATOM 504 C LEU A 33 -0.922 14.196 -0.783 1.00 0.00 C ATOM 505 O LEU A 33 -0.784 15.382 -1.074 1.00 0.00 O ATOM 506 CB LEU A 33 -0.867 12.370 -2.483 1.00 0.00 C ATOM 507 CG LEU A 33 0.040 11.386 -3.236 1.00 0.00 C ATOM 508 CD1 LEU A 33 -0.803 10.557 -4.206 1.00 0.00 C ATOM 509 CD2 LEU A 33 1.114 12.143 -4.029 1.00 0.00 C ATOM 0 H LEU A 33 0.094 11.241 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 33 0.802 13.594 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.687 11.831 -2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.313 13.076 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 33 0.526 10.735 -2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.160 9.858 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.558 10.002 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.293 11.219 -4.920 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.747 11.430 -4.556 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.635 12.805 -4.750 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.724 12.733 -3.344 1.00 0.00 H new ATOM 521 N ILE A 34 -1.812 13.760 0.093 1.00 0.00 N ATOM 522 CA ILE A 34 -2.710 14.683 0.786 1.00 0.00 C ATOM 523 C ILE A 34 -1.929 15.700 1.620 1.00 0.00 C ATOM 524 O ILE A 34 -2.240 16.891 1.607 1.00 0.00 O ATOM 525 CB ILE A 34 -3.668 13.908 1.699 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.835 13.372 0.865 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.210 14.835 2.794 1.00 0.00 C ATOM 528 CD1 ILE A 34 -5.630 12.357 1.686 1.00 0.00 C ATOM 0 H ILE A 34 -1.936 12.779 0.344 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.279 15.220 0.027 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.133 13.080 2.163 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.483 14.193 0.558 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.460 12.904 -0.045 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.890 14.278 3.439 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.381 15.220 3.388 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.745 15.666 2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.460 11.977 1.090 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.980 11.530 1.971 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.018 12.839 2.583 1.00 0.00 H new ATOM 540 N VAL A 35 -0.927 15.229 2.357 1.00 0.00 N ATOM 541 CA VAL A 35 -0.136 16.121 3.199 1.00 0.00 C ATOM 542 C VAL A 35 0.479 17.246 2.370 1.00 0.00 C ATOM 543 O VAL A 35 0.332 18.422 2.702 1.00 0.00 O ATOM 544 CB VAL A 35 0.974 15.338 3.897 1.00 0.00 C ATOM 545 CG1 VAL A 35 1.831 16.300 4.721 1.00 0.00 C ATOM 546 CG2 VAL A 35 0.356 14.288 4.824 1.00 0.00 C ATOM 0 H VAL A 35 -0.646 14.249 2.389 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.799 16.557 3.946 1.00 0.00 H new ATOM 0 HB VAL A 35 1.594 14.842 3.150 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.624 15.744 5.221 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.272 17.049 4.063 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.209 16.794 5.467 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.149 13.730 5.321 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.264 14.783 5.572 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.258 13.603 4.239 1.00 0.00 H new ATOM 556 N LEU A 36 1.164 16.880 1.293 1.00 0.00 N ATOM 557 CA LEU A 36 1.791 17.872 0.425 1.00 0.00 C ATOM 558 C LEU A 36 0.735 18.728 -0.268 1.00 0.00 C ATOM 559 O LEU A 36 0.955 19.909 -0.534 1.00 0.00 O ATOM 560 CB LEU A 36 2.653 17.172 -0.629 1.00 0.00 C ATOM 561 CG LEU A 36 4.064 16.949 -0.077 1.00 0.00 C ATOM 562 CD1 LEU A 36 3.981 16.189 1.249 1.00 0.00 C ATOM 563 CD2 LEU A 36 4.880 16.128 -1.079 1.00 0.00 C ATOM 0 H LEU A 36 1.299 15.912 1.001 1.00 0.00 H new ATOM 0 HA LEU A 36 2.418 18.518 1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.205 16.217 -0.904 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.698 17.776 -1.535 1.00 0.00 H new ATOM 0 HG LEU A 36 4.545 17.914 0.085 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.986 16.031 1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.399 16.769 1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.499 15.225 1.086 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.884 15.969 -0.687 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.396 15.164 -1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.941 16.665 -2.025 1.00 0.00 H new ATOM 575 N SER A 37 -0.408 18.120 -0.567 1.00 0.00 N ATOM 576 CA SER A 37 -1.493 18.826 -1.242 1.00 0.00 C ATOM 577 C SER A 37 -1.996 20.003 -0.407 1.00 0.00 C ATOM 578 O SER A 37 -2.368 21.043 -0.950 1.00 0.00 O ATOM 579 CB SER A 37 -2.648 17.861 -1.508 1.00 0.00 C ATOM 580 OG SER A 37 -2.194 16.799 -2.338 1.00 0.00 O ATOM 0 H SER A 37 -0.608 17.143 -0.354 1.00 0.00 H new ATOM 0 HA SER A 37 -1.107 19.215 -2.184 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.029 17.464 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.472 18.387 -1.990 1.00 0.00 H new ATOM 0 HG SER A 37 -1.646 16.182 -1.809 1.00 0.00 H new ATOM 586 N ARG A 38 -2.016 19.832 0.910 1.00 0.00 N ATOM 587 CA ARG A 38 -2.491 20.890 1.800 1.00 0.00 C ATOM 588 C ARG A 38 -1.683 22.170 1.604 1.00 0.00 C ATOM 589 O ARG A 38 -2.235 23.270 1.619 1.00 0.00 O ATOM 590 CB ARG A 38 -2.367 20.434 3.263 1.00 0.00 C ATOM 591 CG ARG A 38 -3.747 20.142 3.874 1.00 0.00 C ATOM 592 CD ARG A 38 -4.346 18.889 3.230 1.00 0.00 C ATOM 593 NE ARG A 38 -5.764 18.782 3.558 1.00 0.00 N ATOM 594 CZ ARG A 38 -6.165 18.518 4.797 1.00 0.00 C ATOM 595 NH1 ARG A 38 -5.286 18.344 5.745 1.00 0.00 N ATOM 596 NH2 ARG A 38 -7.440 18.428 5.065 1.00 0.00 N ATOM 0 H ARG A 38 -1.713 18.981 1.383 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.535 21.093 1.561 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.746 19.540 3.316 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.864 21.206 3.846 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.655 20.000 4.951 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -4.410 20.993 3.720 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.218 18.931 2.148 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.817 18.003 3.580 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.459 18.912 2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.290 18.411 5.535 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.595 18.141 6.696 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.128 18.560 4.323 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.748 18.225 6.016 1.00 0.00 H new ATOM 610 N ARG A 39 -0.375 22.022 1.429 1.00 0.00 N ATOM 611 CA ARG A 39 0.498 23.178 1.241 1.00 0.00 C ATOM 612 C ARG A 39 0.075 23.992 0.021 1.00 0.00 C ATOM 613 O ARG A 39 0.257 25.209 -0.017 1.00 0.00 O ATOM 614 CB ARG A 39 1.945 22.714 1.062 1.00 0.00 C ATOM 615 CG ARG A 39 2.895 23.883 1.334 1.00 0.00 C ATOM 616 CD ARG A 39 4.310 23.506 0.890 1.00 0.00 C ATOM 617 NE ARG A 39 5.231 24.608 1.142 1.00 0.00 N ATOM 618 CZ ARG A 39 6.538 24.396 1.263 1.00 0.00 C ATOM 619 NH1 ARG A 39 7.012 23.183 1.176 1.00 0.00 N ATOM 620 NH2 ARG A 39 7.346 25.401 1.469 1.00 0.00 N ATOM 0 H ARG A 39 0.103 21.121 1.413 1.00 0.00 H new ATOM 0 HA ARG A 39 0.418 23.809 2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.161 21.891 1.743 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.095 22.338 0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.559 24.771 0.798 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.889 24.130 2.396 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.642 22.617 1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.311 23.258 -0.171 1.00 0.00 H new ATOM 0 HE ARG A 39 4.867 25.557 1.227 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.380 22.399 1.015 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.015 23.019 1.269 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.974 26.348 1.537 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.349 25.239 1.562 1.00 0.00 H new ATOM 634 N CYS A 40 -0.477 23.314 -0.979 1.00 0.00 N ATOM 635 CA CYS A 40 -0.906 23.987 -2.201 1.00 0.00 C ATOM 636 C CYS A 40 -1.937 25.075 -1.905 1.00 0.00 C ATOM 637 O CYS A 40 -1.847 26.184 -2.432 1.00 0.00 O ATOM 638 CB CYS A 40 -1.508 22.971 -3.174 1.00 0.00 C ATOM 639 SG CYS A 40 -1.435 23.631 -4.859 1.00 0.00 S ATOM 0 H CYS A 40 -0.637 22.307 -0.969 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.029 24.455 -2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.962 22.029 -3.117 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.541 22.757 -2.900 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.945 22.767 -5.686 1.00 0.00 H new ATOM 645 N ARG A 41 -2.919 24.749 -1.071 1.00 0.00 N ATOM 646 CA ARG A 41 -3.966 25.708 -0.728 1.00 0.00 C ATOM 647 C ARG A 41 -3.366 26.987 -0.152 1.00 0.00 C ATOM 648 O ARG A 41 -3.831 28.090 -0.448 1.00 0.00 O ATOM 649 CB ARG A 41 -4.930 25.092 0.289 1.00 0.00 C ATOM 650 CG ARG A 41 -6.126 26.027 0.497 1.00 0.00 C ATOM 651 CD ARG A 41 -7.075 25.422 1.532 1.00 0.00 C ATOM 652 NE ARG A 41 -6.584 25.679 2.881 1.00 0.00 N ATOM 653 CZ ARG A 41 -6.854 26.822 3.506 1.00 0.00 C ATOM 654 NH1 ARG A 41 -7.571 27.737 2.912 1.00 0.00 N ATOM 655 NH2 ARG A 41 -6.403 27.028 4.712 1.00 0.00 N ATOM 0 H ARG A 41 -3.013 23.837 -0.623 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.509 25.957 -1.640 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.273 24.119 -0.063 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -4.417 24.925 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -5.782 27.005 0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.650 26.179 -0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -8.072 25.847 1.413 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.165 24.348 1.369 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.024 24.970 3.354 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.924 27.576 1.969 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.778 28.613 3.391 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.843 26.313 5.176 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.610 27.904 5.191 1.00 0.00 H new ATOM 669 N CYS A 42 -2.341 26.836 0.676 1.00 0.00 N ATOM 670 CA CYS A 42 -1.697 27.987 1.295 1.00 0.00 C ATOM 671 C CYS A 42 -0.770 28.697 0.308 1.00 0.00 C ATOM 672 O CYS A 42 -0.803 29.921 0.181 1.00 0.00 O ATOM 673 CB CYS A 42 -0.898 27.532 2.519 1.00 0.00 C ATOM 674 SG CYS A 42 -1.505 25.914 3.061 1.00 0.00 S ATOM 0 H CYS A 42 -1.940 25.934 0.933 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.472 28.690 1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.162 27.472 2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.998 28.260 3.324 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.828 25.522 4.099 1.00 0.00 H new ATOM 680 N LYS A 43 0.060 27.920 -0.382 1.00 0.00 N ATOM 681 CA LYS A 43 1.003 28.484 -1.348 1.00 0.00 C ATOM 682 C LYS A 43 0.283 29.226 -2.470 1.00 0.00 C ATOM 683 O LYS A 43 0.784 30.226 -2.984 1.00 0.00 O ATOM 684 CB LYS A 43 1.849 27.366 -1.962 1.00 0.00 C ATOM 685 CG LYS A 43 3.071 27.097 -1.081 1.00 0.00 C ATOM 686 CD LYS A 43 3.781 25.831 -1.567 1.00 0.00 C ATOM 687 CE LYS A 43 4.212 26.008 -3.027 1.00 0.00 C ATOM 688 NZ LYS A 43 5.328 25.070 -3.334 1.00 0.00 N ATOM 0 H LYS A 43 0.101 26.905 -0.293 1.00 0.00 H new ATOM 0 HA LYS A 43 1.636 29.191 -0.813 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.253 26.459 -2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.168 27.648 -2.966 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.753 27.946 -1.118 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.765 26.979 -0.042 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.651 25.628 -0.943 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.116 24.972 -1.476 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.369 25.817 -3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.529 27.036 -3.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.620 25.190 -4.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.134 25.273 -2.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.010 24.091 -3.183 1.00 0.00 H new ATOM 702 N PHE A 44 -0.877 28.720 -2.863 1.00 0.00 N ATOM 703 CA PHE A 44 -1.636 29.328 -3.951 1.00 0.00 C ATOM 704 C PHE A 44 -2.127 30.727 -3.596 1.00 0.00 C ATOM 705 O PHE A 44 -1.976 31.660 -4.382 1.00 0.00 O ATOM 706 CB PHE A 44 -2.835 28.445 -4.284 1.00 0.00 C ATOM 707 CG PHE A 44 -3.802 29.214 -5.151 1.00 0.00 C ATOM 708 CD1 PHE A 44 -3.602 29.279 -6.534 1.00 0.00 C ATOM 709 CD2 PHE A 44 -4.898 29.864 -4.570 1.00 0.00 C ATOM 710 CE1 PHE A 44 -4.498 29.994 -7.337 1.00 0.00 C ATOM 711 CE2 PHE A 44 -5.794 30.580 -5.373 1.00 0.00 C ATOM 712 CZ PHE A 44 -5.594 30.644 -6.757 1.00 0.00 C ATOM 0 H PHE A 44 -1.313 27.896 -2.449 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.971 29.416 -4.811 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.504 27.544 -4.801 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.329 28.123 -3.367 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.757 28.778 -6.982 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -5.052 29.813 -3.502 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.344 30.044 -8.405 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -6.639 31.082 -4.925 1.00 0.00 H new ATOM 0 HZ PHE A 44 -6.285 31.195 -7.377 1.00 0.00 H new ATOM 722 N ASN A 45 -2.718 30.873 -2.418 1.00 0.00 N ATOM 723 CA ASN A 45 -3.227 32.173 -2.000 1.00 0.00 C ATOM 724 C ASN A 45 -2.084 33.124 -1.672 1.00 0.00 C ATOM 725 O ASN A 45 -1.386 32.950 -0.672 1.00 0.00 O ATOM 726 CB ASN A 45 -4.127 32.013 -0.776 1.00 0.00 C ATOM 727 CG ASN A 45 -5.081 33.199 -0.680 1.00 0.00 C ATOM 728 OD1 ASN A 45 -4.674 34.342 -0.886 1.00 0.00 O ATOM 729 ND2 ASN A 45 -6.335 32.996 -0.381 1.00 0.00 N ATOM 0 H ASN A 45 -2.856 30.120 -1.744 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.804 32.593 -2.824 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.693 31.084 -0.848 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -3.520 31.948 0.127 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.978 33.785 -0.318 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.672 32.048 -0.210 1.00 0.00 H new