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= -1.14! K(o=-1.1!,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 50:sc= 0.817 USER MOD Single : A 40 CYS SG : rot -90:sc= 1.61 USER MOD Single : A 42 CYS SG : rot 180:sc= -0.0276 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.0592 K(o=-0.059,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -3.925 -19.708 2.563 1.00 0.00 N ATOM 192 CA TYR A 13 -3.939 -18.252 2.578 1.00 0.00 C ATOM 193 C TYR A 13 -3.531 -17.699 1.218 1.00 0.00 C ATOM 194 O TYR A 13 -2.911 -16.645 1.134 1.00 0.00 O ATOM 195 CB TYR A 13 -2.969 -17.741 3.646 1.00 0.00 C ATOM 196 CG TYR A 13 -3.307 -18.376 4.972 1.00 0.00 C ATOM 197 CD1 TYR A 13 -4.425 -17.942 5.694 1.00 0.00 C ATOM 198 CD2 TYR A 13 -2.502 -19.403 5.481 1.00 0.00 C ATOM 199 CE1 TYR A 13 -4.739 -18.534 6.923 1.00 0.00 C ATOM 200 CE2 TYR A 13 -2.816 -19.995 6.710 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.934 -19.560 7.430 1.00 0.00 C ATOM 202 OH TYR A 13 -4.242 -20.145 8.642 1.00 0.00 O ATOM 0 HA TYR A 13 -4.950 -17.915 2.806 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.943 -17.980 3.366 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.033 -16.656 3.723 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.046 -17.150 5.302 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.639 -19.738 4.925 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.602 -18.199 7.479 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.196 -20.787 7.102 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.583 -20.841 8.846 1.00 0.00 H new ATOM 212 N GLN A 14 -3.872 -18.423 0.158 1.00 0.00 N ATOM 213 CA GLN A 14 -3.513 -17.997 -1.193 1.00 0.00 C ATOM 214 C GLN A 14 -3.933 -16.552 -1.456 1.00 0.00 C ATOM 215 O GLN A 14 -3.138 -15.748 -1.938 1.00 0.00 O ATOM 216 CB GLN A 14 -4.188 -18.909 -2.219 1.00 0.00 C ATOM 217 CG GLN A 14 -3.645 -20.331 -2.079 1.00 0.00 C ATOM 218 CD GLN A 14 -4.247 -21.224 -3.159 1.00 0.00 C ATOM 219 OE1 GLN A 14 -3.891 -22.397 -3.265 1.00 0.00 O ATOM 220 NE2 GLN A 14 -5.144 -20.733 -3.970 1.00 0.00 N ATOM 0 H GLN A 14 -4.391 -19.300 0.204 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.429 -18.063 -1.285 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.268 -18.905 -2.069 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.005 -18.537 -3.227 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.558 -20.325 -2.164 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.886 -20.726 -1.092 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -5.436 -19.760 -3.879 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.553 -21.322 -4.695 1.00 0.00 H new ATOM 229 N SER A 15 -5.186 -16.233 -1.157 1.00 0.00 N ATOM 230 CA SER A 15 -5.692 -14.882 -1.390 1.00 0.00 C ATOM 231 C SER A 15 -5.356 -13.936 -0.236 1.00 0.00 C ATOM 232 O SER A 15 -5.185 -12.735 -0.442 1.00 0.00 O ATOM 233 CB SER A 15 -7.207 -14.928 -1.585 1.00 0.00 C ATOM 234 OG SER A 15 -7.832 -15.270 -0.355 1.00 0.00 O ATOM 0 H SER A 15 -5.865 -16.881 -0.757 1.00 0.00 H new ATOM 0 HA SER A 15 -5.206 -14.498 -2.287 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.569 -13.961 -1.933 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.464 -15.659 -2.352 1.00 0.00 H new ATOM 0 HG SER A 15 -8.804 -15.298 -0.479 1.00 0.00 H new ATOM 240 N LEU A 16 -5.285 -14.475 0.977 1.00 0.00 N ATOM 241 CA LEU A 16 -4.995 -13.655 2.153 1.00 0.00 C ATOM 242 C LEU A 16 -3.502 -13.338 2.278 1.00 0.00 C ATOM 243 O LEU A 16 -3.095 -12.621 3.190 1.00 0.00 O ATOM 244 CB LEU A 16 -5.475 -14.366 3.422 1.00 0.00 C ATOM 245 CG LEU A 16 -5.845 -13.326 4.482 1.00 0.00 C ATOM 246 CD1 LEU A 16 -7.304 -12.907 4.299 1.00 0.00 C ATOM 247 CD2 LEU A 16 -5.663 -13.933 5.875 1.00 0.00 C ATOM 0 H LEU A 16 -5.423 -15.467 1.173 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.529 -12.713 2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.338 -14.993 3.196 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.693 -15.024 3.801 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.200 -12.454 4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.567 -12.166 5.054 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.437 -12.477 3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.949 -13.779 4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.926 -13.194 6.631 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.309 -14.805 5.979 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.624 -14.234 6.008 1.00 0.00 H new ATOM 259 N GLN A 17 -2.686 -13.881 1.378 1.00 0.00 N ATOM 260 CA GLN A 17 -1.245 -13.638 1.438 1.00 0.00 C ATOM 261 C GLN A 17 -0.898 -12.221 0.982 1.00 0.00 C ATOM 262 O GLN A 17 -0.191 -11.494 1.679 1.00 0.00 O ATOM 263 CB GLN A 17 -0.494 -14.646 0.561 1.00 0.00 C ATOM 264 CG GLN A 17 1.011 -14.533 0.813 1.00 0.00 C ATOM 265 CD GLN A 17 1.530 -15.825 1.432 1.00 0.00 C ATOM 266 OE1 GLN A 17 2.308 -16.546 0.807 1.00 0.00 O ATOM 267 NE2 GLN A 17 1.140 -16.167 2.631 1.00 0.00 N ATOM 0 H GLN A 17 -2.989 -14.482 0.611 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.939 -13.756 2.478 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.834 -15.658 0.782 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.711 -14.459 -0.491 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.532 -14.333 -0.124 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.216 -13.693 1.477 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.495 -15.569 3.148 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.480 -17.032 3.050 1.00 0.00 H new ATOM 276 N ILE A 18 -1.381 -11.840 -0.198 1.00 0.00 N ATOM 277 CA ILE A 18 -1.090 -10.513 -0.737 1.00 0.00 C ATOM 278 C ILE A 18 -2.142 -9.496 -0.294 1.00 0.00 C ATOM 279 O ILE A 18 -1.931 -8.288 -0.389 1.00 0.00 O ATOM 280 CB ILE A 18 -1.044 -10.575 -2.267 1.00 0.00 C ATOM 281 CG1 ILE A 18 -0.297 -11.838 -2.710 1.00 0.00 C ATOM 282 CG2 ILE A 18 -0.321 -9.341 -2.818 1.00 0.00 C ATOM 283 CD1 ILE A 18 1.043 -11.940 -1.971 1.00 0.00 C ATOM 0 H ILE A 18 -1.969 -12.423 -0.794 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.121 -10.193 -0.353 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.064 -10.599 -2.651 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.903 -12.720 -2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.127 -11.812 -3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.292 -9.392 -3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.853 -8.440 -2.511 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.697 -9.312 -2.429 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.568 -12.840 -2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.652 -11.065 -2.199 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.863 -11.988 -0.897 1.00 0.00 H new ATOM 295 N GLY A 19 -3.277 -9.992 0.183 1.00 0.00 N ATOM 296 CA GLY A 19 -4.358 -9.115 0.629 1.00 0.00 C ATOM 297 C GLY A 19 -3.833 -7.964 1.484 1.00 0.00 C ATOM 298 O GLY A 19 -3.424 -6.924 0.963 1.00 0.00 O ATOM 0 H GLY A 19 -3.474 -10.989 0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.883 -8.714 -0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.083 -9.693 1.202 1.00 0.00 H new ATOM 302 N GLY A 20 -3.866 -8.160 2.799 1.00 0.00 N ATOM 303 CA GLY A 20 -3.411 -7.144 3.748 1.00 0.00 C ATOM 304 C GLY A 20 -2.225 -6.345 3.217 1.00 0.00 C ATOM 305 O GLY A 20 -2.038 -5.183 3.580 1.00 0.00 O ATOM 0 H GLY A 20 -4.205 -9.018 3.235 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.233 -6.464 3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.132 -7.625 4.685 1.00 0.00 H new ATOM 309 N LEU A 21 -1.417 -6.969 2.373 1.00 0.00 N ATOM 310 CA LEU A 21 -0.244 -6.300 1.823 1.00 0.00 C ATOM 311 C LEU A 21 -0.625 -5.235 0.795 1.00 0.00 C ATOM 312 O LEU A 21 -0.128 -4.110 0.846 1.00 0.00 O ATOM 313 CB LEU A 21 0.677 -7.332 1.168 1.00 0.00 C ATOM 314 CG LEU A 21 1.709 -7.814 2.186 1.00 0.00 C ATOM 315 CD1 LEU A 21 0.994 -8.361 3.424 1.00 0.00 C ATOM 316 CD2 LEU A 21 2.559 -8.921 1.557 1.00 0.00 C ATOM 0 H LEU A 21 -1.549 -7.929 2.055 1.00 0.00 H new ATOM 0 HA LEU A 21 0.270 -5.804 2.646 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.092 -8.175 0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.179 -6.892 0.306 1.00 0.00 H new ATOM 0 HG LEU A 21 2.349 -6.981 2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.732 -8.704 4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.386 -7.574 3.870 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.354 -9.195 3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.297 -9.268 2.280 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.917 -9.752 1.266 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.069 -8.532 0.676 1.00 0.00 H new ATOM 328 N VAL A 22 -1.488 -5.598 -0.147 1.00 0.00 N ATOM 329 CA VAL A 22 -1.896 -4.659 -1.190 1.00 0.00 C ATOM 330 C VAL A 22 -2.745 -3.518 -0.631 1.00 0.00 C ATOM 331 O VAL A 22 -2.476 -2.349 -0.903 1.00 0.00 O ATOM 332 CB VAL A 22 -2.694 -5.399 -2.263 1.00 0.00 C ATOM 333 CG1 VAL A 22 -3.504 -4.391 -3.082 1.00 0.00 C ATOM 334 CG2 VAL A 22 -1.733 -6.144 -3.189 1.00 0.00 C ATOM 0 H VAL A 22 -1.915 -6.522 -0.212 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.991 -4.228 -1.618 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.369 -6.110 -1.787 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.073 -4.918 -3.848 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.189 -3.855 -2.425 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.827 -3.681 -3.558 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.301 -6.672 -3.955 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.059 -5.431 -3.664 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.152 -6.861 -2.609 1.00 0.00 H new ATOM 344 N ILE A 23 -3.772 -3.856 0.139 1.00 0.00 N ATOM 345 CA ILE A 23 -4.651 -2.834 0.707 1.00 0.00 C ATOM 346 C ILE A 23 -3.876 -1.902 1.635 1.00 0.00 C ATOM 347 O ILE A 23 -4.117 -0.693 1.658 1.00 0.00 O ATOM 348 CB ILE A 23 -5.801 -3.496 1.475 1.00 0.00 C ATOM 349 CG1 ILE A 23 -5.230 -4.452 2.524 1.00 0.00 C ATOM 350 CG2 ILE A 23 -6.683 -4.287 0.503 1.00 0.00 C ATOM 351 CD1 ILE A 23 -6.375 -5.207 3.201 1.00 0.00 C ATOM 0 H ILE A 23 -4.017 -4.815 0.384 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.059 -2.242 -0.113 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.397 -2.725 1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.543 -5.156 2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.658 -3.895 3.266 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.499 -4.756 1.052 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.092 -3.612 -0.249 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.086 -5.056 0.013 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.969 -5.889 3.949 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.045 -4.495 3.684 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.928 -5.776 2.453 1.00 0.00 H new ATOM 363 N ALA A 24 -2.949 -2.466 2.400 1.00 0.00 N ATOM 364 CA ALA A 24 -2.153 -1.671 3.327 1.00 0.00 C ATOM 365 C ALA A 24 -1.306 -0.647 2.578 1.00 0.00 C ATOM 366 O ALA A 24 -1.190 0.507 2.996 1.00 0.00 O ATOM 367 CB ALA A 24 -1.245 -2.591 4.145 1.00 0.00 C ATOM 0 H ALA A 24 -2.731 -3.462 2.397 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.831 -1.136 3.993 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.651 -1.994 4.837 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.855 -3.298 4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.581 -3.137 3.475 1.00 0.00 H new ATOM 373 N GLY A 25 -0.711 -1.080 1.472 1.00 0.00 N ATOM 374 CA GLY A 25 0.133 -0.199 0.672 1.00 0.00 C ATOM 375 C GLY A 25 -0.667 0.955 0.077 1.00 0.00 C ATOM 376 O GLY A 25 -0.171 2.076 -0.018 1.00 0.00 O ATOM 0 H GLY A 25 -0.796 -2.030 1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.938 0.197 1.292 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.600 -0.771 -0.130 1.00 0.00 H new ATOM 380 N ILE A 26 -1.901 0.676 -0.335 1.00 0.00 N ATOM 381 CA ILE A 26 -2.744 1.709 -0.931 1.00 0.00 C ATOM 382 C ILE A 26 -3.057 2.817 0.071 1.00 0.00 C ATOM 383 O ILE A 26 -3.013 4.000 -0.271 1.00 0.00 O ATOM 384 CB ILE A 26 -4.048 1.094 -1.440 1.00 0.00 C ATOM 385 CG1 ILE A 26 -3.734 0.148 -2.604 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.983 2.210 -1.920 1.00 0.00 C ATOM 387 CD1 ILE A 26 -4.979 -0.663 -2.978 1.00 0.00 C ATOM 0 H ILE A 26 -2.335 -0.244 -0.269 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.196 2.146 -1.765 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.534 0.538 -0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.392 0.721 -3.466 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.923 -0.525 -2.326 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.913 1.774 -2.283 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.198 2.886 -1.092 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.503 2.765 -2.726 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.743 -1.331 -3.806 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.302 -1.250 -2.119 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.779 0.015 -3.276 1.00 0.00 H new ATOM 399 N LEU A 27 -3.384 2.439 1.305 1.00 0.00 N ATOM 400 CA LEU A 27 -3.711 3.433 2.327 1.00 0.00 C ATOM 401 C LEU A 27 -2.513 4.346 2.594 1.00 0.00 C ATOM 402 O LEU A 27 -2.649 5.568 2.634 1.00 0.00 O ATOM 403 CB LEU A 27 -4.134 2.730 3.624 1.00 0.00 C ATOM 404 CG LEU A 27 -4.647 3.759 4.643 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.929 4.432 4.130 1.00 0.00 C ATOM 406 CD2 LEU A 27 -4.948 3.050 5.963 1.00 0.00 C ATOM 0 H LEU A 27 -3.430 1.470 1.619 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.537 4.044 1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.913 1.998 3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.289 2.184 4.042 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.882 4.522 4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.278 5.158 4.865 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.721 4.940 3.188 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.699 3.676 3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.313 3.775 6.691 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.708 2.286 5.800 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.038 2.583 6.341 1.00 0.00 H new ATOM 418 N PHE A 28 -1.343 3.742 2.768 1.00 0.00 N ATOM 419 CA PHE A 28 -0.123 4.496 3.021 1.00 0.00 C ATOM 420 C PHE A 28 0.265 5.312 1.791 1.00 0.00 C ATOM 421 O PHE A 28 0.625 6.477 1.902 1.00 0.00 O ATOM 422 CB PHE A 28 1.021 3.537 3.369 1.00 0.00 C ATOM 423 CG PHE A 28 0.997 3.220 4.848 1.00 0.00 C ATOM 424 CD1 PHE A 28 -0.161 2.691 5.429 1.00 0.00 C ATOM 425 CD2 PHE A 28 2.134 3.448 5.637 1.00 0.00 C ATOM 426 CE1 PHE A 28 -0.185 2.389 6.795 1.00 0.00 C ATOM 427 CE2 PHE A 28 2.110 3.146 7.004 1.00 0.00 C ATOM 428 CZ PHE A 28 0.950 2.616 7.583 1.00 0.00 C ATOM 0 H PHE A 28 -1.214 2.731 2.738 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.304 5.172 3.857 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.926 2.618 2.790 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.977 3.985 3.100 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.037 2.516 4.822 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.028 3.857 5.190 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.079 1.981 7.242 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.985 3.322 7.612 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.931 2.382 8.637 1.00 0.00 H new ATOM 438 N ILE A 29 0.175 4.688 0.618 1.00 0.00 N ATOM 439 CA ILE A 29 0.509 5.365 -0.632 1.00 0.00 C ATOM 440 C ILE A 29 -0.379 6.583 -0.785 1.00 0.00 C ATOM 441 O ILE A 29 0.084 7.669 -1.137 1.00 0.00 O ATOM 442 CB ILE A 29 0.322 4.424 -1.823 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.530 3.488 -1.920 1.00 0.00 C ATOM 444 CG2 ILE A 29 0.206 5.244 -3.111 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.215 2.341 -2.881 1.00 0.00 C ATOM 0 H ILE A 29 -0.125 3.719 0.508 1.00 0.00 H new ATOM 0 HA ILE A 29 1.555 5.672 -0.606 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.586 3.837 -1.686 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.403 4.039 -2.270 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.777 3.093 -0.935 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.073 4.572 -3.959 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.651 5.913 -3.040 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.114 5.831 -3.252 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.076 1.676 -2.949 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.354 1.783 -2.512 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.990 2.745 -3.868 1.00 0.00 H new ATOM 457 N LEU A 30 -1.644 6.411 -0.437 1.00 0.00 N ATOM 458 CA LEU A 30 -2.571 7.504 -0.447 1.00 0.00 C ATOM 459 C LEU A 30 -2.069 8.444 0.608 1.00 0.00 C ATOM 460 O LEU A 30 -2.181 9.658 0.506 1.00 0.00 O ATOM 461 CB LEU A 30 -3.992 7.038 -0.112 1.00 0.00 C ATOM 462 CG LEU A 30 -4.821 6.944 -1.394 1.00 0.00 C ATOM 463 CD1 LEU A 30 -6.032 6.041 -1.157 1.00 0.00 C ATOM 464 CD2 LEU A 30 -5.303 8.342 -1.791 1.00 0.00 C ATOM 0 H LEU A 30 -2.042 5.518 -0.145 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.629 7.970 -1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.959 6.067 0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.459 7.735 0.584 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.207 6.527 -2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.621 5.975 -2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.693 5.045 -0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.646 6.458 -0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.894 8.277 -2.705 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.916 8.756 -0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.442 8.989 -1.961 1.00 0.00 H new ATOM 476 N GLY A 31 -1.512 7.825 1.643 1.00 0.00 N ATOM 477 CA GLY A 31 -0.974 8.576 2.773 1.00 0.00 C ATOM 478 C GLY A 31 0.113 9.567 2.339 1.00 0.00 C ATOM 479 O GLY A 31 0.052 10.749 2.675 1.00 0.00 O ATOM 0 H GLY A 31 -1.421 6.812 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.782 9.117 3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.561 7.883 3.505 1.00 0.00 H new ATOM 483 N ILE A 32 1.115 9.080 1.607 1.00 0.00 N ATOM 484 CA ILE A 32 2.209 9.941 1.159 1.00 0.00 C ATOM 485 C ILE A 32 1.715 10.978 0.156 1.00 0.00 C ATOM 486 O ILE A 32 2.066 12.154 0.246 1.00 0.00 O ATOM 487 CB ILE A 32 3.312 9.104 0.503 1.00 0.00 C ATOM 488 CG1 ILE A 32 3.610 7.866 1.356 1.00 0.00 C ATOM 489 CG2 ILE A 32 4.583 9.945 0.377 1.00 0.00 C ATOM 490 CD1 ILE A 32 3.806 8.274 2.817 1.00 0.00 C ATOM 0 H ILE A 32 1.192 8.106 1.315 1.00 0.00 H new ATOM 0 HA ILE A 32 2.605 10.453 2.036 1.00 0.00 H new ATOM 0 HB ILE A 32 2.977 8.788 -0.485 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.790 7.153 1.276 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.505 7.366 0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.368 9.350 -0.090 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.379 10.822 -0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.909 10.263 1.367 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.017 7.389 3.417 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.641 8.971 2.891 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.899 8.754 3.186 1.00 0.00 H new ATOM 502 N LEU A 33 0.900 10.541 -0.796 1.00 0.00 N ATOM 503 CA LEU A 33 0.372 11.451 -1.805 1.00 0.00 C ATOM 504 C LEU A 33 -0.500 12.513 -1.146 1.00 0.00 C ATOM 505 O LEU A 33 -0.376 13.702 -1.436 1.00 0.00 O ATOM 506 CB LEU A 33 -0.452 10.673 -2.839 1.00 0.00 C ATOM 507 CG LEU A 33 0.449 9.677 -3.584 1.00 0.00 C ATOM 508 CD1 LEU A 33 -0.403 8.828 -4.532 1.00 0.00 C ATOM 509 CD2 LEU A 33 1.515 10.425 -4.397 1.00 0.00 C ATOM 0 H LEU A 33 0.593 9.573 -0.891 1.00 0.00 H new ATOM 0 HA LEU A 33 1.207 11.937 -2.309 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.265 10.141 -2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.908 11.364 -3.548 1.00 0.00 H new ATOM 0 HG LEU A 33 0.943 9.037 -2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.236 8.121 -5.061 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.151 8.282 -3.958 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.901 9.476 -5.253 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.146 9.705 -4.919 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.028 11.076 -5.124 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.129 11.026 -3.726 1.00 0.00 H new ATOM 521 N ILE A 34 -1.380 12.072 -0.259 1.00 0.00 N ATOM 522 CA ILE A 34 -2.276 12.992 0.443 1.00 0.00 C ATOM 523 C ILE A 34 -1.492 14.013 1.267 1.00 0.00 C ATOM 524 O ILE A 34 -1.795 15.206 1.238 1.00 0.00 O ATOM 525 CB ILE A 34 -3.215 12.221 1.374 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.307 11.537 0.549 1.00 0.00 C ATOM 527 CG2 ILE A 34 -3.863 13.191 2.363 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.990 10.463 1.399 1.00 0.00 C ATOM 0 H ILE A 34 -1.496 11.091 -0.006 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.856 13.519 -0.314 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.645 11.469 1.919 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.039 12.272 0.215 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.875 11.088 -0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.532 12.642 3.026 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.088 13.680 2.953 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.432 13.943 1.816 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.768 9.975 0.812 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.253 9.723 1.711 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.436 10.925 2.280 1.00 0.00 H new ATOM 540 N VAL A 35 -0.495 13.543 2.013 1.00 0.00 N ATOM 541 CA VAL A 35 0.302 14.440 2.847 1.00 0.00 C ATOM 542 C VAL A 35 0.929 15.550 2.007 1.00 0.00 C ATOM 543 O VAL A 35 0.787 16.731 2.323 1.00 0.00 O ATOM 544 CB VAL A 35 1.407 13.656 3.559 1.00 0.00 C ATOM 545 CG1 VAL A 35 2.316 14.628 4.313 1.00 0.00 C ATOM 546 CG2 VAL A 35 0.779 12.674 4.551 1.00 0.00 C ATOM 0 H VAL A 35 -0.222 12.561 2.058 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.360 14.890 3.587 1.00 0.00 H new ATOM 0 HB VAL A 35 1.993 13.105 2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.103 14.071 4.820 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.764 15.329 3.608 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.729 15.179 5.048 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.566 12.116 5.058 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.193 13.225 5.287 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.130 11.981 4.016 1.00 0.00 H new ATOM 556 N LEU A 36 1.618 15.165 0.939 1.00 0.00 N ATOM 557 CA LEU A 36 2.259 16.139 0.061 1.00 0.00 C ATOM 558 C LEU A 36 1.212 16.991 -0.651 1.00 0.00 C ATOM 559 O LEU A 36 1.428 18.178 -0.902 1.00 0.00 O ATOM 560 CB LEU A 36 3.121 15.419 -0.978 1.00 0.00 C ATOM 561 CG LEU A 36 4.535 15.221 -0.428 1.00 0.00 C ATOM 562 CD1 LEU A 36 4.469 14.469 0.902 1.00 0.00 C ATOM 563 CD2 LEU A 36 5.359 14.412 -1.431 1.00 0.00 C ATOM 0 H LEU A 36 1.747 14.192 0.661 1.00 0.00 H new ATOM 0 HA LEU A 36 2.888 16.788 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.679 14.454 -1.226 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.157 15.999 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 36 5.002 16.193 -0.269 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.477 14.329 1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.881 15.044 1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.002 13.496 0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.367 14.269 -1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.890 13.441 -1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.408 14.949 -2.378 1.00 0.00 H new ATOM 575 N SER A 37 0.079 16.378 -0.980 1.00 0.00 N ATOM 576 CA SER A 37 -0.995 17.088 -1.668 1.00 0.00 C ATOM 577 C SER A 37 -1.507 18.249 -0.822 1.00 0.00 C ATOM 578 O SER A 37 -1.870 19.299 -1.351 1.00 0.00 O ATOM 579 CB SER A 37 -2.149 16.133 -1.971 1.00 0.00 C ATOM 580 OG SER A 37 -1.690 15.095 -2.826 1.00 0.00 O ATOM 0 H SER A 37 -0.119 15.397 -0.783 1.00 0.00 H new ATOM 0 HA SER A 37 -0.594 17.483 -2.602 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.539 15.711 -1.045 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.968 16.674 -2.445 1.00 0.00 H new ATOM 0 HG SER A 37 -0.866 14.710 -2.460 1.00 0.00 H new ATOM 586 N ARG A 38 -1.539 18.055 0.493 1.00 0.00 N ATOM 587 CA ARG A 38 -2.016 19.096 1.394 1.00 0.00 C ATOM 588 C ARG A 38 -1.201 20.372 1.213 1.00 0.00 C ATOM 589 O ARG A 38 -1.751 21.472 1.192 1.00 0.00 O ATOM 590 CB ARG A 38 -1.907 18.624 2.846 1.00 0.00 C ATOM 591 CG ARG A 38 -2.833 17.426 3.069 1.00 0.00 C ATOM 592 CD ARG A 38 -3.881 17.780 4.126 1.00 0.00 C ATOM 593 NE ARG A 38 -4.717 16.621 4.416 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.705 16.267 3.601 1.00 0.00 C ATOM 595 NH1 ARG A 38 -5.944 16.963 2.523 1.00 0.00 N ATOM 596 NH2 ARG A 38 -6.439 15.224 3.879 1.00 0.00 N ATOM 0 H ARG A 38 -1.243 17.195 0.954 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.059 19.304 1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.877 18.347 3.072 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.175 19.435 3.523 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.322 17.152 2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.254 16.561 3.391 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.388 18.119 5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.500 18.605 3.773 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.541 16.073 5.258 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.372 17.779 2.306 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.703 16.691 1.898 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.254 14.680 4.722 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.197 14.953 3.253 1.00 0.00 H new ATOM 610 N ARG A 39 0.110 20.214 1.074 1.00 0.00 N ATOM 611 CA ARG A 39 0.988 21.361 0.886 1.00 0.00 C ATOM 612 C ARG A 39 0.553 22.157 -0.339 1.00 0.00 C ATOM 613 O ARG A 39 0.763 23.367 -0.416 1.00 0.00 O ATOM 614 CB ARG A 39 2.433 20.892 0.705 1.00 0.00 C ATOM 615 CG ARG A 39 3.389 22.055 0.979 1.00 0.00 C ATOM 616 CD ARG A 39 4.827 21.611 0.702 1.00 0.00 C ATOM 617 NE ARG A 39 5.764 22.645 1.127 1.00 0.00 N ATOM 618 CZ ARG A 39 5.967 22.901 2.414 1.00 0.00 C ATOM 619 NH1 ARG A 39 5.327 22.215 3.323 1.00 0.00 N ATOM 620 NH2 ARG A 39 6.806 23.834 2.771 1.00 0.00 N ATOM 0 H ARG A 39 0.585 19.311 1.088 1.00 0.00 H new ATOM 0 HA ARG A 39 0.925 21.997 1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.645 20.066 1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.580 20.518 -0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.132 22.907 0.349 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.292 22.383 2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.036 20.681 1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.955 21.409 -0.362 1.00 0.00 H new ATOM 0 HE ARG A 39 6.272 23.181 0.423 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.673 21.484 3.044 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.482 22.410 4.312 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.307 24.368 2.061 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.961 24.029 3.760 1.00 0.00 H new ATOM 634 N CYS A 40 -0.055 21.463 -1.298 1.00 0.00 N ATOM 635 CA CYS A 40 -0.516 22.107 -2.521 1.00 0.00 C ATOM 636 C CYS A 40 -1.555 23.182 -2.212 1.00 0.00 C ATOM 637 O CYS A 40 -1.482 24.292 -2.736 1.00 0.00 O ATOM 638 CB CYS A 40 -1.128 21.063 -3.460 1.00 0.00 C ATOM 639 SG CYS A 40 -0.858 21.568 -5.177 1.00 0.00 S ATOM 0 H CYS A 40 -0.238 20.461 -1.251 1.00 0.00 H new ATOM 0 HA CYS A 40 0.341 22.578 -3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.676 20.087 -3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.195 20.961 -3.263 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.855 22.302 -5.575 1.00 0.00 H new ATOM 645 N ARG A 41 -2.520 22.846 -1.359 1.00 0.00 N ATOM 646 CA ARG A 41 -3.569 23.796 -0.994 1.00 0.00 C ATOM 647 C ARG A 41 -2.967 25.091 -0.462 1.00 0.00 C ATOM 648 O ARG A 41 -3.453 26.181 -0.760 1.00 0.00 O ATOM 649 CB ARG A 41 -4.485 23.189 0.073 1.00 0.00 C ATOM 650 CG ARG A 41 -5.413 22.154 -0.567 1.00 0.00 C ATOM 651 CD ARG A 41 -6.353 21.583 0.497 1.00 0.00 C ATOM 652 NE ARG A 41 -7.010 22.662 1.225 1.00 0.00 N ATOM 653 CZ ARG A 41 -7.651 22.425 2.363 1.00 0.00 C ATOM 654 NH1 ARG A 41 -7.698 21.213 2.845 1.00 0.00 N ATOM 655 NH2 ARG A 41 -8.232 23.403 2.999 1.00 0.00 N ATOM 0 H ARG A 41 -2.598 21.933 -0.911 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.149 24.017 -1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.887 22.720 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.074 23.973 0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -5.991 22.614 -1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.826 21.353 -1.017 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.101 20.945 0.026 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.791 20.957 1.190 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.977 23.612 0.855 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.242 20.448 2.347 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.190 21.031 3.719 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.194 24.350 2.622 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.725 23.221 3.873 1.00 0.00 H new ATOM 669 N CYS A 42 -1.909 24.961 0.331 1.00 0.00 N ATOM 670 CA CYS A 42 -1.250 26.125 0.907 1.00 0.00 C ATOM 671 C CYS A 42 -0.389 26.836 -0.137 1.00 0.00 C ATOM 672 O CYS A 42 -0.325 28.065 -0.171 1.00 0.00 O ATOM 673 CB CYS A 42 -0.379 25.691 2.089 1.00 0.00 C ATOM 674 SG CYS A 42 -0.898 24.047 2.653 1.00 0.00 S ATOM 0 H CYS A 42 -1.492 24.066 0.588 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.015 26.820 1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.670 25.671 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.467 26.411 2.903 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.157 23.678 3.655 1.00 0.00 H new ATOM 680 N LYS A 43 0.278 26.054 -0.980 1.00 0.00 N ATOM 681 CA LYS A 43 1.143 26.614 -2.017 1.00 0.00 C ATOM 682 C LYS A 43 0.340 27.238 -3.156 1.00 0.00 C ATOM 683 O LYS A 43 0.821 28.144 -3.836 1.00 0.00 O ATOM 684 CB LYS A 43 2.045 25.518 -2.590 1.00 0.00 C ATOM 685 CG LYS A 43 3.081 25.096 -1.545 1.00 0.00 C ATOM 686 CD LYS A 43 4.339 25.960 -1.684 1.00 0.00 C ATOM 687 CE LYS A 43 5.367 25.536 -0.633 1.00 0.00 C ATOM 688 NZ LYS A 43 6.609 26.346 -0.794 1.00 0.00 N ATOM 0 H LYS A 43 0.238 25.035 -0.967 1.00 0.00 H new ATOM 0 HA LYS A 43 1.742 27.397 -1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.444 24.658 -2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.547 25.880 -3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.665 25.202 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.335 24.044 -1.675 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.759 25.851 -2.684 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.086 27.013 -1.557 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.958 25.674 0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.596 24.476 -0.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.307 26.057 -0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.003 26.193 -1.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.384 27.354 -0.671 1.00 0.00 H new ATOM 702 N PHE A 44 -0.871 26.738 -3.383 1.00 0.00 N ATOM 703 CA PHE A 44 -1.697 27.253 -4.473 1.00 0.00 C ATOM 704 C PHE A 44 -2.092 28.708 -4.246 1.00 0.00 C ATOM 705 O PHE A 44 -1.960 29.535 -5.147 1.00 0.00 O ATOM 706 CB PHE A 44 -2.958 26.403 -4.618 1.00 0.00 C ATOM 707 CG PHE A 44 -2.877 25.632 -5.911 1.00 0.00 C ATOM 708 CD1 PHE A 44 -2.947 26.314 -7.130 1.00 0.00 C ATOM 709 CD2 PHE A 44 -2.723 24.241 -5.894 1.00 0.00 C ATOM 710 CE1 PHE A 44 -2.862 25.608 -8.333 1.00 0.00 C ATOM 711 CE2 PHE A 44 -2.641 23.534 -7.101 1.00 0.00 C ATOM 712 CZ PHE A 44 -2.710 24.219 -8.319 1.00 0.00 C ATOM 0 H PHE A 44 -1.298 25.989 -2.838 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.104 27.201 -5.386 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.051 25.718 -3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.844 27.038 -4.612 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.067 27.387 -7.142 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.668 23.714 -4.953 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.914 26.136 -9.274 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.525 22.460 -7.091 1.00 0.00 H new ATOM 0 HZ PHE A 44 -2.646 23.674 -9.249 1.00 0.00 H new ATOM 722 N ASN A 45 -2.574 29.013 -3.045 1.00 0.00 N ATOM 723 CA ASN A 45 -2.986 30.374 -2.715 1.00 0.00 C ATOM 724 C ASN A 45 -2.360 30.821 -1.398 1.00 0.00 C ATOM 725 O ASN A 45 -2.744 30.349 -0.328 1.00 0.00 O ATOM 726 CB ASN A 45 -4.510 30.443 -2.605 1.00 0.00 C ATOM 727 CG ASN A 45 -5.146 30.156 -3.962 1.00 0.00 C ATOM 728 OD1 ASN A 45 -4.544 30.427 -5.002 1.00 0.00 O ATOM 729 ND2 ASN A 45 -6.335 29.622 -4.014 1.00 0.00 N ATOM 0 H ASN A 45 -2.689 28.340 -2.287 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.646 31.039 -3.509 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.863 29.720 -1.869 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.813 31.429 -2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.768 29.428 -4.917 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.832 29.398 -3.152 1.00 0.00 H new