USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=6 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= -0.0242 K(o=-0.024,f=-1.5!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.034 X(o=-0.034,f=-0.4) USER MOD Single : A 37 SER OG : rot 74:sc= 0.856 USER MOD Single : A 40 CYS SG : rot -81:sc= -1.97! USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -159:sc=-0.00192 (180deg=-0.0781) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -4.666 -18.936 3.918 1.00 0.00 N ATOM 192 CA TYR A 13 -4.695 -17.476 3.949 1.00 0.00 C ATOM 193 C TYR A 13 -4.278 -16.902 2.599 1.00 0.00 C ATOM 194 O TYR A 13 -3.676 -15.832 2.526 1.00 0.00 O ATOM 195 CB TYR A 13 -3.749 -16.962 5.036 1.00 0.00 C ATOM 196 CG TYR A 13 -4.175 -17.522 6.374 1.00 0.00 C ATOM 197 CD1 TYR A 13 -5.367 -17.086 6.966 1.00 0.00 C ATOM 198 CD2 TYR A 13 -3.381 -18.477 7.020 1.00 0.00 C ATOM 199 CE1 TYR A 13 -5.763 -17.604 8.204 1.00 0.00 C ATOM 200 CE2 TYR A 13 -3.778 -18.995 8.259 1.00 0.00 C ATOM 201 CZ TYR A 13 -4.969 -18.559 8.851 1.00 0.00 C ATOM 202 OH TYR A 13 -5.360 -19.070 10.071 1.00 0.00 O ATOM 0 HA TYR A 13 -5.713 -17.155 4.168 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.724 -17.260 4.813 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.765 -15.872 5.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.980 -16.350 6.467 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.462 -18.814 6.563 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.682 -17.267 8.661 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.165 -19.731 8.758 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.697 -19.722 10.380 1.00 0.00 H new ATOM 212 N GLN A 14 -4.597 -17.624 1.532 1.00 0.00 N ATOM 213 CA GLN A 14 -4.243 -17.180 0.189 1.00 0.00 C ATOM 214 C GLN A 14 -4.703 -15.743 -0.049 1.00 0.00 C ATOM 215 O GLN A 14 -3.941 -14.912 -0.541 1.00 0.00 O ATOM 216 CB GLN A 14 -4.899 -18.100 -0.845 1.00 0.00 C ATOM 217 CG GLN A 14 -4.404 -19.534 -0.645 1.00 0.00 C ATOM 218 CD GLN A 14 -5.147 -20.477 -1.586 1.00 0.00 C ATOM 219 OE1 GLN A 14 -6.215 -20.136 -2.094 1.00 0.00 O ATOM 220 NE2 GLN A 14 -4.643 -21.652 -1.851 1.00 0.00 N ATOM 0 H GLN A 14 -5.096 -18.513 1.569 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.158 -17.220 0.088 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.984 -18.062 -0.744 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.660 -17.760 -1.853 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.332 -19.587 -0.835 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.560 -19.841 0.389 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.758 -21.934 -1.430 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.134 -22.288 -2.479 1.00 0.00 H new ATOM 229 N SER A 15 -5.957 -15.463 0.290 1.00 0.00 N ATOM 230 CA SER A 15 -6.511 -14.125 0.095 1.00 0.00 C ATOM 231 C SER A 15 -6.179 -13.192 1.259 1.00 0.00 C ATOM 232 O SER A 15 -6.036 -11.983 1.071 1.00 0.00 O ATOM 233 CB SER A 15 -8.029 -14.214 -0.064 1.00 0.00 C ATOM 234 OG SER A 15 -8.611 -14.584 1.179 1.00 0.00 O ATOM 0 H SER A 15 -6.605 -16.137 0.698 1.00 0.00 H new ATOM 0 HA SER A 15 -6.059 -13.711 -0.806 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.428 -13.255 -0.394 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.284 -14.946 -0.830 1.00 0.00 H new ATOM 0 HG SER A 15 -9.584 -14.640 1.081 1.00 0.00 H new ATOM 240 N LEU A 16 -6.084 -13.745 2.465 1.00 0.00 N ATOM 241 CA LEU A 16 -5.799 -12.932 3.645 1.00 0.00 C ATOM 242 C LEU A 16 -4.309 -12.622 3.776 1.00 0.00 C ATOM 243 O LEU A 16 -3.900 -11.892 4.679 1.00 0.00 O ATOM 244 CB LEU A 16 -6.282 -13.651 4.906 1.00 0.00 C ATOM 245 CG LEU A 16 -6.644 -12.616 5.974 1.00 0.00 C ATOM 246 CD1 LEU A 16 -8.104 -12.195 5.802 1.00 0.00 C ATOM 247 CD2 LEU A 16 -6.453 -13.225 7.366 1.00 0.00 C ATOM 0 H LEU A 16 -6.199 -14.741 2.651 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.332 -11.988 3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.149 -14.270 4.675 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.504 -14.317 5.279 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.997 -11.745 5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.362 -11.458 6.562 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.243 -11.759 4.813 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.749 -13.067 5.908 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.711 -12.486 8.125 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.099 -14.097 7.473 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.413 -13.526 7.492 1.00 0.00 H new ATOM 259 N GLN A 17 -3.496 -13.181 2.886 1.00 0.00 N ATOM 260 CA GLN A 17 -2.053 -12.948 2.941 1.00 0.00 C ATOM 261 C GLN A 17 -1.691 -11.539 2.467 1.00 0.00 C ATOM 262 O GLN A 17 -0.903 -10.846 3.112 1.00 0.00 O ATOM 263 CB GLN A 17 -1.320 -13.983 2.082 1.00 0.00 C ATOM 264 CG GLN A 17 -0.894 -15.171 2.952 1.00 0.00 C ATOM 265 CD GLN A 17 0.401 -14.846 3.690 1.00 0.00 C ATOM 266 OE1 GLN A 17 1.369 -14.392 3.079 1.00 0.00 O ATOM 267 NE2 GLN A 17 0.477 -15.054 4.977 1.00 0.00 N ATOM 0 H GLN A 17 -3.803 -13.790 2.128 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.742 -13.046 3.981 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.969 -14.325 1.276 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.445 -13.529 1.617 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.680 -15.406 3.669 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.755 -16.055 2.330 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.326 -15.430 5.481 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.339 -14.840 5.478 1.00 0.00 H new ATOM 276 N ILE A 18 -2.252 -11.122 1.334 1.00 0.00 N ATOM 277 CA ILE A 18 -1.955 -9.797 0.788 1.00 0.00 C ATOM 278 C ILE A 18 -3.011 -8.775 1.201 1.00 0.00 C ATOM 279 O ILE A 18 -2.731 -7.579 1.278 1.00 0.00 O ATOM 280 CB ILE A 18 -1.899 -9.864 -0.742 1.00 0.00 C ATOM 281 CG1 ILE A 18 -1.073 -11.080 -1.179 1.00 0.00 C ATOM 282 CG2 ILE A 18 -1.258 -8.588 -1.295 1.00 0.00 C ATOM 283 CD1 ILE A 18 0.265 -11.102 -0.435 1.00 0.00 C ATOM 0 H ILE A 18 -2.907 -11.674 0.781 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.990 -9.483 1.187 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.913 -9.957 -1.130 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.626 -11.997 -0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.899 -11.044 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.221 -8.642 -2.383 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.850 -7.724 -0.994 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.246 -8.489 -0.902 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.844 -11.969 -0.753 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.822 -10.192 -0.660 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.084 -11.160 0.638 1.00 0.00 H new ATOM 295 N GLY A 19 -4.225 -9.254 1.447 1.00 0.00 N ATOM 296 CA GLY A 19 -5.327 -8.378 1.834 1.00 0.00 C ATOM 297 C GLY A 19 -4.868 -7.248 2.755 1.00 0.00 C ATOM 298 O GLY A 19 -4.648 -6.122 2.310 1.00 0.00 O ATOM 0 H GLY A 19 -4.472 -10.242 1.386 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.783 -7.953 0.940 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.096 -8.964 2.336 1.00 0.00 H new ATOM 302 N GLY A 20 -4.746 -7.556 4.040 1.00 0.00 N ATOM 303 CA GLY A 20 -4.336 -6.563 5.030 1.00 0.00 C ATOM 304 C GLY A 20 -3.193 -5.682 4.526 1.00 0.00 C ATOM 305 O GLY A 20 -3.144 -4.488 4.822 1.00 0.00 O ATOM 0 H GLY A 20 -4.925 -8.484 4.423 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.189 -5.936 5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.026 -7.070 5.944 1.00 0.00 H new ATOM 309 N LEU A 21 -2.261 -6.278 3.789 1.00 0.00 N ATOM 310 CA LEU A 21 -1.108 -5.536 3.283 1.00 0.00 C ATOM 311 C LEU A 21 -1.509 -4.458 2.271 1.00 0.00 C ATOM 312 O LEU A 21 -0.996 -3.340 2.313 1.00 0.00 O ATOM 313 CB LEU A 21 -0.123 -6.503 2.620 1.00 0.00 C ATOM 314 CG LEU A 21 0.055 -7.744 3.497 1.00 0.00 C ATOM 315 CD1 LEU A 21 1.179 -8.613 2.930 1.00 0.00 C ATOM 316 CD2 LEU A 21 0.413 -7.318 4.924 1.00 0.00 C ATOM 0 H LEU A 21 -2.279 -7.264 3.530 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.644 -5.039 4.135 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.490 -6.792 1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.838 -6.011 2.470 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.875 -8.313 3.510 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.306 -9.497 3.555 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.925 -8.919 1.915 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.108 -8.043 2.916 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.539 -8.203 5.547 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.342 -6.748 4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.387 -6.699 5.331 1.00 0.00 H new ATOM 328 N VAL A 22 -2.399 -4.805 1.350 1.00 0.00 N ATOM 329 CA VAL A 22 -2.824 -3.860 0.318 1.00 0.00 C ATOM 330 C VAL A 22 -3.646 -2.706 0.892 1.00 0.00 C ATOM 331 O VAL A 22 -3.385 -1.541 0.590 1.00 0.00 O ATOM 332 CB VAL A 22 -3.653 -4.586 -0.740 1.00 0.00 C ATOM 333 CG1 VAL A 22 -4.449 -3.562 -1.554 1.00 0.00 C ATOM 334 CG2 VAL A 22 -2.720 -5.357 -1.676 1.00 0.00 C ATOM 0 H VAL A 22 -2.839 -5.724 1.294 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.921 -3.441 -0.126 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.338 -5.279 -0.252 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.041 -4.079 -2.309 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.112 -3.006 -0.891 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.761 -2.871 -2.042 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.310 -5.876 -2.432 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.037 -4.661 -2.163 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.147 -6.084 -1.101 1.00 0.00 H new ATOM 344 N ILE A 23 -4.649 -3.032 1.702 1.00 0.00 N ATOM 345 CA ILE A 23 -5.511 -2.004 2.284 1.00 0.00 C ATOM 346 C ILE A 23 -4.736 -1.097 3.237 1.00 0.00 C ATOM 347 O ILE A 23 -4.923 0.119 3.234 1.00 0.00 O ATOM 348 CB ILE A 23 -6.678 -2.662 3.027 1.00 0.00 C ATOM 349 CG1 ILE A 23 -6.129 -3.618 4.089 1.00 0.00 C ATOM 350 CG2 ILE A 23 -7.544 -3.448 2.037 1.00 0.00 C ATOM 351 CD1 ILE A 23 -7.272 -4.458 4.664 1.00 0.00 C ATOM 0 H ILE A 23 -4.885 -3.988 1.969 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.894 -1.388 1.471 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.283 -1.891 3.503 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.371 -4.268 3.651 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.643 -3.053 4.885 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.373 -3.915 2.569 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.935 -2.770 1.278 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.940 -4.219 1.558 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.879 -5.138 5.420 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.014 -3.801 5.118 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.738 -5.034 3.865 1.00 0.00 H new ATOM 363 N ALA A 24 -3.869 -1.684 4.048 1.00 0.00 N ATOM 364 CA ALA A 24 -3.084 -0.897 4.989 1.00 0.00 C ATOM 365 C ALA A 24 -2.224 0.117 4.240 1.00 0.00 C ATOM 366 O ALA A 24 -2.144 1.290 4.617 1.00 0.00 O ATOM 367 CB ALA A 24 -2.187 -1.819 5.818 1.00 0.00 C ATOM 0 H ALA A 24 -3.692 -2.688 4.075 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.765 -0.364 5.653 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.603 -1.224 6.520 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.805 -2.528 6.370 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.514 -2.363 5.156 1.00 0.00 H new ATOM 373 N GLY A 25 -1.583 -0.348 3.175 1.00 0.00 N ATOM 374 CA GLY A 25 -0.726 0.509 2.371 1.00 0.00 C ATOM 375 C GLY A 25 -1.514 1.642 1.723 1.00 0.00 C ATOM 376 O GLY A 25 -1.007 2.755 1.583 1.00 0.00 O ATOM 0 H GLY A 25 -1.641 -1.313 2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.063 0.926 2.997 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.239 -0.085 1.598 1.00 0.00 H new ATOM 380 N ILE A 26 -2.749 1.362 1.315 1.00 0.00 N ATOM 381 CA ILE A 26 -3.564 2.386 0.672 1.00 0.00 C ATOM 382 C ILE A 26 -3.893 3.515 1.651 1.00 0.00 C ATOM 383 O ILE A 26 -3.947 4.683 1.264 1.00 0.00 O ATOM 384 CB ILE A 26 -4.839 1.765 0.072 1.00 0.00 C ATOM 385 CG1 ILE A 26 -5.032 2.335 -1.339 1.00 0.00 C ATOM 386 CG2 ILE A 26 -6.078 2.081 0.928 1.00 0.00 C ATOM 387 CD1 ILE A 26 -6.353 1.841 -1.928 1.00 0.00 C ATOM 0 H ILE A 26 -3.200 0.453 1.416 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.991 2.821 -0.146 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.725 0.681 0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.025 3.424 -1.304 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.203 2.032 -1.979 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.959 1.627 0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.939 1.679 1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.215 3.161 0.985 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.481 2.251 -2.930 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.344 0.752 -1.980 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.178 2.167 -1.295 1.00 0.00 H new ATOM 399 N LEU A 27 -4.106 3.169 2.918 1.00 0.00 N ATOM 400 CA LEU A 27 -4.418 4.178 3.926 1.00 0.00 C ATOM 401 C LEU A 27 -3.233 5.122 4.122 1.00 0.00 C ATOM 402 O LEU A 27 -3.395 6.340 4.148 1.00 0.00 O ATOM 403 CB LEU A 27 -4.765 3.506 5.257 1.00 0.00 C ATOM 404 CG LEU A 27 -5.526 4.493 6.144 1.00 0.00 C ATOM 405 CD1 LEU A 27 -7.025 4.389 5.854 1.00 0.00 C ATOM 406 CD2 LEU A 27 -5.269 4.162 7.615 1.00 0.00 C ATOM 0 H LEU A 27 -4.069 2.212 3.268 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.276 4.754 3.580 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.371 2.617 5.081 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.855 3.177 5.759 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.184 5.506 5.934 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.567 5.092 6.486 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.210 4.625 4.806 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.367 3.375 6.063 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.811 4.866 8.246 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.610 3.148 7.825 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.202 4.236 7.823 1.00 0.00 H new ATOM 418 N PHE A 28 -2.046 4.542 4.266 1.00 0.00 N ATOM 419 CA PHE A 28 -0.828 5.322 4.464 1.00 0.00 C ATOM 420 C PHE A 28 -0.421 6.059 3.186 1.00 0.00 C ATOM 421 O PHE A 28 0.066 7.182 3.248 1.00 0.00 O ATOM 422 CB PHE A 28 0.306 4.404 4.927 1.00 0.00 C ATOM 423 CG PHE A 28 0.174 4.167 6.415 1.00 0.00 C ATOM 424 CD1 PHE A 28 -0.876 3.383 6.907 1.00 0.00 C ATOM 425 CD2 PHE A 28 1.095 4.737 7.304 1.00 0.00 C ATOM 426 CE1 PHE A 28 -1.007 3.167 8.285 1.00 0.00 C ATOM 427 CE2 PHE A 28 0.966 4.520 8.682 1.00 0.00 C ATOM 428 CZ PHE A 28 -0.085 3.736 9.171 1.00 0.00 C ATOM 0 H PHE A 28 -1.901 3.533 4.249 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.026 6.071 5.231 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.266 3.456 4.390 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.272 4.857 4.702 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.587 2.944 6.223 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.905 5.344 6.927 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.818 2.562 8.663 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.677 4.958 9.367 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.185 3.570 10.233 1.00 0.00 H new ATOM 438 N ILE A 29 -0.630 5.428 2.033 1.00 0.00 N ATOM 439 CA ILE A 29 -0.289 6.056 0.753 1.00 0.00 C ATOM 440 C ILE A 29 -1.173 7.273 0.546 1.00 0.00 C ATOM 441 O ILE A 29 -0.702 8.359 0.206 1.00 0.00 O ATOM 442 CB ILE A 29 -0.501 5.076 -0.400 1.00 0.00 C ATOM 443 CG1 ILE A 29 0.682 4.110 -0.480 1.00 0.00 C ATOM 444 CG2 ILE A 29 -0.619 5.850 -1.715 1.00 0.00 C ATOM 445 CD1 ILE A 29 0.328 2.952 -1.415 1.00 0.00 C ATOM 0 H ILE A 29 -1.029 4.493 1.955 1.00 0.00 H new ATOM 0 HA ILE A 29 0.760 6.351 0.773 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.417 4.511 -0.228 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.567 4.630 -0.846 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.924 3.730 0.513 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.770 5.150 -2.537 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.466 6.534 -1.660 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.295 6.418 -1.886 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.170 2.262 -1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.546 2.427 -1.029 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.108 3.341 -2.409 1.00 0.00 H new ATOM 457 N LEU A 30 -2.455 7.086 0.823 1.00 0.00 N ATOM 458 CA LEU A 30 -3.415 8.151 0.748 1.00 0.00 C ATOM 459 C LEU A 30 -3.005 9.128 1.810 1.00 0.00 C ATOM 460 O LEU A 30 -3.154 10.340 1.680 1.00 0.00 O ATOM 461 CB LEU A 30 -4.828 7.617 1.012 1.00 0.00 C ATOM 462 CG LEU A 30 -5.868 8.649 0.574 1.00 0.00 C ATOM 463 CD1 LEU A 30 -6.214 8.437 -0.901 1.00 0.00 C ATOM 464 CD2 LEU A 30 -7.130 8.486 1.422 1.00 0.00 C ATOM 0 H LEU A 30 -2.848 6.188 1.105 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.437 8.615 -0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.980 6.683 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.949 7.394 2.072 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.463 9.652 0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.955 9.174 -1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.314 8.551 -1.506 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.619 7.435 -1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.874 9.220 1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.533 7.482 1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.884 8.639 2.473 1.00 0.00 H new ATOM 476 N GLY A 31 -2.487 8.545 2.883 1.00 0.00 N ATOM 477 CA GLY A 31 -2.032 9.331 4.027 1.00 0.00 C ATOM 478 C GLY A 31 -0.932 10.318 3.629 1.00 0.00 C ATOM 479 O GLY A 31 -1.025 11.512 3.917 1.00 0.00 O ATOM 0 H GLY A 31 -2.371 7.537 2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.874 9.876 4.453 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.659 8.663 4.803 1.00 0.00 H new ATOM 483 N ILE A 32 0.111 9.812 2.976 1.00 0.00 N ATOM 484 CA ILE A 32 1.228 10.654 2.557 1.00 0.00 C ATOM 485 C ILE A 32 0.781 11.693 1.538 1.00 0.00 C ATOM 486 O ILE A 32 1.141 12.864 1.639 1.00 0.00 O ATOM 487 CB ILE A 32 2.330 9.788 1.945 1.00 0.00 C ATOM 488 CG1 ILE A 32 2.892 8.851 3.017 1.00 0.00 C ATOM 489 CG2 ILE A 32 3.448 10.686 1.416 1.00 0.00 C ATOM 490 CD1 ILE A 32 3.727 7.755 2.354 1.00 0.00 C ATOM 0 H ILE A 32 0.206 8.828 2.726 1.00 0.00 H new ATOM 0 HA ILE A 32 1.608 11.172 3.437 1.00 0.00 H new ATOM 0 HB ILE A 32 1.919 9.199 1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.505 9.414 3.721 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.078 8.406 3.589 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.234 10.070 0.980 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.047 11.356 0.655 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.861 11.274 2.236 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.126 7.089 3.119 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.101 7.185 1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.550 8.209 1.802 1.00 0.00 H new ATOM 502 N LEU A 33 -0.013 11.271 0.562 1.00 0.00 N ATOM 503 CA LEU A 33 -0.498 12.197 -0.450 1.00 0.00 C ATOM 504 C LEU A 33 -1.378 13.249 0.208 1.00 0.00 C ATOM 505 O LEU A 33 -1.264 14.441 -0.076 1.00 0.00 O ATOM 506 CB LEU A 33 -1.289 11.438 -1.521 1.00 0.00 C ATOM 507 CG LEU A 33 -0.363 10.455 -2.255 1.00 0.00 C ATOM 508 CD1 LEU A 33 -1.184 9.619 -3.237 1.00 0.00 C ATOM 509 CD2 LEU A 33 0.725 11.218 -3.026 1.00 0.00 C ATOM 0 H LEU A 33 -0.330 10.308 0.451 1.00 0.00 H new ATOM 0 HA LEU A 33 0.350 12.687 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.116 10.898 -1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.724 12.141 -2.231 1.00 0.00 H new ATOM 0 HG LEU A 33 0.112 9.805 -1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.528 8.922 -3.758 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.946 9.062 -2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.664 10.276 -3.962 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.372 10.508 -3.540 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.258 11.878 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.318 11.810 -2.329 1.00 0.00 H new ATOM 521 N ILE A 34 -2.251 12.794 1.096 1.00 0.00 N ATOM 522 CA ILE A 34 -3.153 13.701 1.808 1.00 0.00 C ATOM 523 C ILE A 34 -2.372 14.716 2.644 1.00 0.00 C ATOM 524 O ILE A 34 -2.688 15.904 2.644 1.00 0.00 O ATOM 525 CB ILE A 34 -4.090 12.913 2.728 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.246 12.345 1.907 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.650 13.841 3.812 1.00 0.00 C ATOM 528 CD1 ILE A 34 -6.004 11.309 2.740 1.00 0.00 C ATOM 0 H ILE A 34 -2.357 11.810 1.342 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.737 14.235 1.058 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.535 12.100 3.197 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.919 13.147 1.604 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.866 11.886 0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.316 13.277 4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.829 14.252 4.399 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.204 14.655 3.344 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.829 10.904 2.154 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.327 10.502 3.020 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.397 11.782 3.640 1.00 0.00 H new ATOM 540 N VAL A 35 -1.369 14.240 3.376 1.00 0.00 N ATOM 541 CA VAL A 35 -0.576 15.127 4.224 1.00 0.00 C ATOM 542 C VAL A 35 0.046 16.256 3.408 1.00 0.00 C ATOM 543 O VAL A 35 -0.097 17.431 3.748 1.00 0.00 O ATOM 544 CB VAL A 35 0.531 14.336 4.923 1.00 0.00 C ATOM 545 CG1 VAL A 35 1.519 15.307 5.572 1.00 0.00 C ATOM 546 CG2 VAL A 35 -0.083 13.442 6.003 1.00 0.00 C ATOM 0 H VAL A 35 -1.088 13.260 3.401 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.242 15.562 4.969 1.00 0.00 H new ATOM 0 HB VAL A 35 1.052 13.719 4.191 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.308 14.744 6.070 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.958 15.946 4.806 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.996 15.924 6.303 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.706 12.879 6.501 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.604 14.060 6.734 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.789 12.750 5.544 1.00 0.00 H new ATOM 556 N LEU A 36 0.736 15.895 2.333 1.00 0.00 N ATOM 557 CA LEU A 36 1.376 16.890 1.478 1.00 0.00 C ATOM 558 C LEU A 36 0.328 17.752 0.778 1.00 0.00 C ATOM 559 O LEU A 36 0.559 18.931 0.506 1.00 0.00 O ATOM 560 CB LEU A 36 2.251 16.194 0.432 1.00 0.00 C ATOM 561 CG LEU A 36 3.272 15.289 1.133 1.00 0.00 C ATOM 562 CD1 LEU A 36 4.092 14.536 0.084 1.00 0.00 C ATOM 563 CD2 LEU A 36 4.214 16.132 2.001 1.00 0.00 C ATOM 0 H LEU A 36 0.867 14.929 2.033 1.00 0.00 H new ATOM 0 HA LEU A 36 1.997 17.532 2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.630 15.604 -0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.766 16.936 -0.177 1.00 0.00 H new ATOM 0 HG LEU A 36 2.740 14.579 1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.818 13.893 0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.427 13.927 -0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.616 15.251 -0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.935 15.480 2.494 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.743 16.849 1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.634 16.667 2.753 1.00 0.00 H new ATOM 575 N SER A 37 -0.817 17.151 0.481 1.00 0.00 N ATOM 576 CA SER A 37 -1.897 17.859 -0.201 1.00 0.00 C ATOM 577 C SER A 37 -2.398 19.044 0.621 1.00 0.00 C ATOM 578 O SER A 37 -2.772 20.077 0.065 1.00 0.00 O ATOM 579 CB SER A 37 -3.057 16.907 -0.463 1.00 0.00 C ATOM 580 OG SER A 37 -2.642 15.892 -1.367 1.00 0.00 O ATOM 0 H SER A 37 -1.023 16.177 0.700 1.00 0.00 H new ATOM 0 HA SER A 37 -1.501 18.236 -1.144 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.393 16.460 0.473 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.904 17.454 -0.877 1.00 0.00 H new ATOM 0 HG SER A 37 -2.051 15.262 -0.903 1.00 0.00 H new ATOM 586 N ARG A 38 -2.420 18.890 1.940 1.00 0.00 N ATOM 587 CA ARG A 38 -2.899 19.961 2.810 1.00 0.00 C ATOM 588 C ARG A 38 -2.098 21.236 2.580 1.00 0.00 C ATOM 589 O ARG A 38 -2.634 22.342 2.668 1.00 0.00 O ATOM 590 CB ARG A 38 -2.780 19.541 4.277 1.00 0.00 C ATOM 591 CG ARG A 38 -3.839 18.483 4.599 1.00 0.00 C ATOM 592 CD ARG A 38 -3.807 18.172 6.095 1.00 0.00 C ATOM 593 NE ARG A 38 -4.791 17.145 6.419 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.118 16.883 7.681 1.00 0.00 C ATOM 595 NH1 ARG A 38 -4.551 17.544 8.653 1.00 0.00 N ATOM 596 NH2 ARG A 38 -6.005 15.963 7.947 1.00 0.00 N ATOM 0 H ARG A 38 -2.117 18.047 2.427 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.945 20.153 2.572 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.784 19.143 4.472 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.909 20.408 4.925 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -4.827 18.843 4.312 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.650 17.577 4.024 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.811 17.835 6.382 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.014 19.077 6.666 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.235 16.620 5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.857 18.262 8.445 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.802 17.343 9.621 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.447 15.446 7.187 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.256 15.761 8.915 1.00 0.00 H new ATOM 610 N ARG A 39 -0.815 21.079 2.280 1.00 0.00 N ATOM 611 CA ARG A 39 0.047 22.227 2.035 1.00 0.00 C ATOM 612 C ARG A 39 -0.428 22.998 0.808 1.00 0.00 C ATOM 613 O ARG A 39 -0.270 24.217 0.729 1.00 0.00 O ATOM 614 CB ARG A 39 1.488 21.761 1.824 1.00 0.00 C ATOM 615 CG ARG A 39 1.915 20.867 2.992 1.00 0.00 C ATOM 616 CD ARG A 39 1.837 21.654 4.302 1.00 0.00 C ATOM 617 NE ARG A 39 2.758 21.092 5.283 1.00 0.00 N ATOM 618 CZ ARG A 39 2.428 20.021 5.999 1.00 0.00 C ATOM 619 NH1 ARG A 39 1.266 19.454 5.826 1.00 0.00 N ATOM 620 NH2 ARG A 39 3.268 19.537 6.871 1.00 0.00 N ATOM 0 H ARG A 39 -0.351 20.174 2.201 1.00 0.00 H new ATOM 0 HA ARG A 39 0.003 22.885 2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.570 21.214 0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.152 22.622 1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.270 19.990 3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.931 20.507 2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.081 22.701 4.121 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.819 21.627 4.691 1.00 0.00 H new ATOM 0 HE ARG A 39 3.670 21.527 5.422 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.611 19.832 5.142 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.013 18.633 6.375 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.177 19.980 7.003 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.016 18.716 7.421 1.00 0.00 H new ATOM 634 N CYS A 40 -1.011 22.282 -0.148 1.00 0.00 N ATOM 635 CA CYS A 40 -1.506 22.912 -1.367 1.00 0.00 C ATOM 636 C CYS A 40 -2.561 23.965 -1.040 1.00 0.00 C ATOM 637 O CYS A 40 -2.604 25.027 -1.659 1.00 0.00 O ATOM 638 CB CYS A 40 -2.112 21.855 -2.292 1.00 0.00 C ATOM 639 SG CYS A 40 -3.870 21.653 -1.908 1.00 0.00 S ATOM 0 H CYS A 40 -1.152 21.273 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.667 23.397 -1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.988 22.153 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.590 20.906 -2.168 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.002 20.868 -0.880 1.00 0.00 H new ATOM 645 N ARG A 41 -3.411 23.657 -0.067 1.00 0.00 N ATOM 646 CA ARG A 41 -4.469 24.580 0.334 1.00 0.00 C ATOM 647 C ARG A 41 -3.885 25.880 0.878 1.00 0.00 C ATOM 648 O ARG A 41 -4.341 26.968 0.528 1.00 0.00 O ATOM 649 CB ARG A 41 -5.343 23.932 1.410 1.00 0.00 C ATOM 650 CG ARG A 41 -6.131 22.769 0.804 1.00 0.00 C ATOM 651 CD ARG A 41 -6.754 21.938 1.927 1.00 0.00 C ATOM 652 NE ARG A 41 -7.740 21.007 1.387 1.00 0.00 N ATOM 653 CZ ARG A 41 -9.014 21.358 1.231 1.00 0.00 C ATOM 654 NH1 ARG A 41 -9.406 22.566 1.541 1.00 0.00 N ATOM 655 NH2 ARG A 41 -9.876 20.496 0.766 1.00 0.00 N ATOM 0 H ARG A 41 -3.390 22.782 0.456 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.070 24.808 -0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.721 23.574 2.230 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.028 24.669 1.828 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.910 23.148 0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.473 22.146 0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.975 21.387 2.455 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.227 22.597 2.655 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.446 20.067 1.123 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.735 23.243 1.904 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.383 22.832 1.420 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.573 19.553 0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.853 20.765 0.646 1.00 0.00 H new ATOM 669 N CYS A 42 -2.880 25.760 1.739 1.00 0.00 N ATOM 670 CA CYS A 42 -2.252 26.935 2.331 1.00 0.00 C ATOM 671 C CYS A 42 -1.272 27.584 1.355 1.00 0.00 C ATOM 672 O CYS A 42 -1.108 28.803 1.348 1.00 0.00 O ATOM 673 CB CYS A 42 -1.517 26.538 3.616 1.00 0.00 C ATOM 674 SG CYS A 42 -2.686 26.526 5.001 1.00 0.00 S ATOM 0 H CYS A 42 -2.486 24.869 2.040 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.033 27.659 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.065 25.553 3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.707 27.239 3.816 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.064 26.187 6.091 1.00 0.00 H new ATOM 680 N LYS A 43 -0.621 26.763 0.537 1.00 0.00 N ATOM 681 CA LYS A 43 0.345 27.270 -0.434 1.00 0.00 C ATOM 682 C LYS A 43 -0.351 27.982 -1.592 1.00 0.00 C ATOM 683 O LYS A 43 0.210 28.895 -2.197 1.00 0.00 O ATOM 684 CB LYS A 43 1.182 26.116 -0.992 1.00 0.00 C ATOM 685 CG LYS A 43 2.121 25.583 0.093 1.00 0.00 C ATOM 686 CD LYS A 43 3.568 25.968 -0.235 1.00 0.00 C ATOM 687 CE LYS A 43 4.035 25.234 -1.499 1.00 0.00 C ATOM 688 NZ LYS A 43 4.408 26.233 -2.539 1.00 0.00 N ATOM 0 H LYS A 43 -0.743 25.750 0.526 1.00 0.00 H new ATOM 0 HA LYS A 43 0.987 27.984 0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.528 25.318 -1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.760 26.457 -1.851 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.838 25.991 1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.031 24.499 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.641 27.045 -0.383 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.218 25.716 0.603 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.888 24.596 -1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.242 24.584 -1.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.380 25.785 -3.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.737 27.027 -2.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.368 26.586 -2.353 1.00 0.00 H new ATOM 702 N PHE A 44 -1.563 27.543 -1.911 1.00 0.00 N ATOM 703 CA PHE A 44 -2.312 28.128 -3.019 1.00 0.00 C ATOM 704 C PHE A 44 -2.687 29.584 -2.752 1.00 0.00 C ATOM 705 O PHE A 44 -2.513 30.441 -3.618 1.00 0.00 O ATOM 706 CB PHE A 44 -3.584 27.320 -3.267 1.00 0.00 C ATOM 707 CG PHE A 44 -4.621 28.209 -3.914 1.00 0.00 C ATOM 708 CD1 PHE A 44 -4.511 28.546 -5.270 1.00 0.00 C ATOM 709 CD2 PHE A 44 -5.693 28.700 -3.157 1.00 0.00 C ATOM 710 CE1 PHE A 44 -5.471 29.371 -5.868 1.00 0.00 C ATOM 711 CE2 PHE A 44 -6.652 29.526 -3.755 1.00 0.00 C ATOM 712 CZ PHE A 44 -6.541 29.861 -5.111 1.00 0.00 C ATOM 0 H PHE A 44 -2.046 26.789 -1.423 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.668 28.101 -3.898 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.367 26.467 -3.910 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.965 26.922 -2.327 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.685 28.169 -5.854 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -5.779 28.441 -2.112 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.386 29.629 -6.913 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -7.478 29.905 -3.171 1.00 0.00 H new ATOM 0 HZ PHE A 44 -7.282 30.498 -5.572 1.00 0.00 H new ATOM 722 N ASN A 45 -3.214 29.862 -1.566 1.00 0.00 N ATOM 723 CA ASN A 45 -3.615 31.225 -1.233 1.00 0.00 C ATOM 724 C ASN A 45 -2.402 32.087 -0.907 1.00 0.00 C ATOM 725 O ASN A 45 -1.780 31.930 0.143 1.00 0.00 O ATOM 726 CB ASN A 45 -4.568 31.221 -0.037 1.00 0.00 C ATOM 727 CG ASN A 45 -5.863 31.941 -0.399 1.00 0.00 C ATOM 728 OD1 ASN A 45 -6.842 31.303 -0.787 1.00 0.00 O ATOM 729 ND2 ASN A 45 -5.928 33.241 -0.294 1.00 0.00 N ATOM 0 H ASN A 45 -3.372 29.175 -0.829 1.00 0.00 H new ATOM 0 HA ASN A 45 -4.122 31.645 -2.102 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.784 30.196 0.263 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.097 31.710 0.816 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.791 33.729 -0.534 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.116 33.768 0.028 1.00 0.00 H new