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= -0.0975 K(o=-0.098,f=-0.66) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0653 K(o=-0.065,f=-0.65) USER MOD Single : A 37 SER OG : rot 49:sc= 0.884 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.841 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.133 K(o=-0.13,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -3.424 -18.499 3.217 1.00 0.00 N ATOM 192 CA TYR A 13 -3.428 -17.040 3.246 1.00 0.00 C ATOM 193 C TYR A 13 -3.020 -16.482 1.886 1.00 0.00 C ATOM 194 O TYR A 13 -2.441 -15.401 1.797 1.00 0.00 O ATOM 195 CB TYR A 13 -2.448 -16.537 4.313 1.00 0.00 C ATOM 196 CG TYR A 13 -2.943 -16.924 5.689 1.00 0.00 C ATOM 197 CD1 TYR A 13 -2.932 -18.268 6.085 1.00 0.00 C ATOM 198 CD2 TYR A 13 -3.410 -15.940 6.570 1.00 0.00 C ATOM 199 CE1 TYR A 13 -3.389 -18.626 7.359 1.00 0.00 C ATOM 200 CE2 TYR A 13 -3.867 -16.299 7.844 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.856 -17.642 8.238 1.00 0.00 C ATOM 202 OH TYR A 13 -4.305 -17.995 9.495 1.00 0.00 O ATOM 0 HA TYR A 13 -4.436 -16.701 3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.459 -16.961 4.140 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.347 -15.454 4.245 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.571 -19.028 5.408 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.418 -14.904 6.266 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.381 -19.662 7.664 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.228 -15.540 8.522 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.593 -17.192 9.977 1.00 0.00 H new ATOM 212 N GLN A 14 -3.315 -17.231 0.829 1.00 0.00 N ATOM 213 CA GLN A 14 -2.955 -16.810 -0.521 1.00 0.00 C ATOM 214 C GLN A 14 -3.434 -15.387 -0.806 1.00 0.00 C ATOM 215 O GLN A 14 -2.658 -14.541 -1.249 1.00 0.00 O ATOM 216 CB GLN A 14 -3.575 -17.768 -1.540 1.00 0.00 C ATOM 217 CG GLN A 14 -3.026 -19.179 -1.319 1.00 0.00 C ATOM 218 CD GLN A 14 -1.558 -19.240 -1.728 1.00 0.00 C ATOM 219 OE1 GLN A 14 -1.179 -18.702 -2.768 1.00 0.00 O ATOM 220 NE2 GLN A 14 -0.704 -19.868 -0.967 1.00 0.00 N ATOM 0 H GLN A 14 -3.799 -18.127 0.879 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.868 -16.828 -0.603 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.660 -17.769 -1.439 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.349 -17.434 -2.553 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.131 -19.459 -0.271 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.604 -19.898 -1.900 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.020 -20.313 -0.105 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.279 -19.914 -1.234 1.00 0.00 H new ATOM 229 N SER A 15 -4.713 -15.130 -0.561 1.00 0.00 N ATOM 230 CA SER A 15 -5.276 -13.806 -0.812 1.00 0.00 C ATOM 231 C SER A 15 -4.986 -12.846 0.341 1.00 0.00 C ATOM 232 O SER A 15 -4.829 -11.644 0.132 1.00 0.00 O ATOM 233 CB SER A 15 -6.788 -13.920 -1.013 1.00 0.00 C ATOM 234 OG SER A 15 -7.402 -14.273 0.220 1.00 0.00 O ATOM 0 H SER A 15 -5.376 -15.812 -0.192 1.00 0.00 H new ATOM 0 HA SER A 15 -4.808 -13.407 -1.712 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.190 -12.974 -1.375 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.010 -14.671 -1.771 1.00 0.00 H new ATOM 0 HG SER A 15 -8.371 -14.345 0.094 1.00 0.00 H new ATOM 240 N LEU A 16 -4.932 -13.381 1.555 1.00 0.00 N ATOM 241 CA LEU A 16 -4.680 -12.560 2.735 1.00 0.00 C ATOM 242 C LEU A 16 -3.187 -12.275 2.907 1.00 0.00 C ATOM 243 O LEU A 16 -2.788 -11.546 3.815 1.00 0.00 O ATOM 244 CB LEU A 16 -5.215 -13.271 3.979 1.00 0.00 C ATOM 245 CG LEU A 16 -5.704 -12.238 4.997 1.00 0.00 C ATOM 246 CD1 LEU A 16 -7.148 -11.846 4.678 1.00 0.00 C ATOM 247 CD2 LEU A 16 -5.640 -12.846 6.401 1.00 0.00 C ATOM 0 H LEU A 16 -5.058 -14.374 1.749 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.194 -11.608 2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.031 -13.939 3.704 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.433 -13.888 4.421 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.071 -11.352 4.950 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.494 -11.110 5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.196 -11.418 3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.784 -12.730 4.726 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.987 -12.114 7.131 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.275 -13.731 6.444 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.612 -13.126 6.630 1.00 0.00 H new ATOM 259 N GLN A 17 -2.364 -12.860 2.041 1.00 0.00 N ATOM 260 CA GLN A 17 -0.919 -12.660 2.126 1.00 0.00 C ATOM 261 C GLN A 17 -0.523 -11.266 1.647 1.00 0.00 C ATOM 262 O GLN A 17 0.265 -10.579 2.298 1.00 0.00 O ATOM 263 CB GLN A 17 -0.194 -13.710 1.281 1.00 0.00 C ATOM 264 CG GLN A 17 0.353 -14.819 2.184 1.00 0.00 C ATOM 265 CD GLN A 17 1.610 -14.336 2.899 1.00 0.00 C ATOM 266 OE1 GLN A 17 2.477 -13.715 2.281 1.00 0.00 O ATOM 267 NE2 GLN A 17 1.763 -14.587 4.170 1.00 0.00 N ATOM 0 H GLN A 17 -2.667 -13.469 1.281 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.630 -12.762 3.172 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.878 -14.133 0.545 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.622 -13.244 0.728 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.402 -15.110 2.914 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.580 -15.704 1.590 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.044 -15.101 4.679 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.602 -14.269 4.655 1.00 0.00 H new ATOM 276 N ILE A 18 -1.056 -10.859 0.499 1.00 0.00 N ATOM 277 CA ILE A 18 -0.729 -9.550 -0.061 1.00 0.00 C ATOM 278 C ILE A 18 -1.816 -8.525 0.251 1.00 0.00 C ATOM 279 O ILE A 18 -1.764 -7.391 -0.224 1.00 0.00 O ATOM 280 CB ILE A 18 -0.555 -9.668 -1.577 1.00 0.00 C ATOM 281 CG1 ILE A 18 0.399 -8.575 -2.064 1.00 0.00 C ATOM 282 CG2 ILE A 18 -1.909 -9.509 -2.272 1.00 0.00 C ATOM 283 CD1 ILE A 18 0.347 -8.495 -3.591 1.00 0.00 C ATOM 0 H ILE A 18 -1.710 -11.410 -0.058 1.00 0.00 H new ATOM 0 HA ILE A 18 0.201 -9.209 0.394 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.144 -10.649 -1.816 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.121 -7.615 -1.629 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.415 -8.792 -1.735 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.777 -9.594 -3.351 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.589 -10.288 -1.927 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.328 -8.531 -2.034 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.026 -7.716 -3.938 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.646 -9.453 -4.016 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.668 -8.258 -3.909 1.00 0.00 H new ATOM 295 N GLY A 19 -2.802 -8.927 1.041 1.00 0.00 N ATOM 296 CA GLY A 19 -3.896 -8.026 1.391 1.00 0.00 C ATOM 297 C GLY A 19 -3.408 -6.862 2.252 1.00 0.00 C ATOM 298 O GLY A 19 -3.032 -5.810 1.736 1.00 0.00 O ATOM 0 H GLY A 19 -2.869 -9.860 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.356 -7.640 0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.667 -8.579 1.928 1.00 0.00 H new ATOM 302 N GLY A 20 -3.429 -7.062 3.567 1.00 0.00 N ATOM 303 CA GLY A 20 -2.998 -6.032 4.511 1.00 0.00 C ATOM 304 C GLY A 20 -1.802 -5.248 3.981 1.00 0.00 C ATOM 305 O GLY A 20 -1.623 -4.075 4.311 1.00 0.00 O ATOM 0 H GLY A 20 -3.740 -7.929 4.005 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.824 -5.348 4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.737 -6.496 5.462 1.00 0.00 H new ATOM 309 N LEU A 21 -0.979 -5.902 3.173 1.00 0.00 N ATOM 310 CA LEU A 21 0.206 -5.254 2.625 1.00 0.00 C ATOM 311 C LEU A 21 -0.153 -4.197 1.579 1.00 0.00 C ATOM 312 O LEU A 21 0.328 -3.065 1.647 1.00 0.00 O ATOM 313 CB LEU A 21 1.122 -6.303 1.987 1.00 0.00 C ATOM 314 CG LEU A 21 2.154 -6.781 3.011 1.00 0.00 C ATOM 315 CD1 LEU A 21 1.440 -7.365 4.231 1.00 0.00 C ATOM 316 CD2 LEU A 21 3.035 -7.858 2.376 1.00 0.00 C ATOM 0 H LEU A 21 -1.107 -6.872 2.884 1.00 0.00 H new ATOM 0 HA LEU A 21 0.717 -4.755 3.448 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.531 -7.147 1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.627 -5.879 1.119 1.00 0.00 H new ATOM 0 HG LEU A 21 2.770 -5.938 3.323 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.179 -7.704 4.957 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.810 -6.600 4.685 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.822 -8.208 3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.771 -8.201 3.103 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.415 -8.698 2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.548 -7.444 1.508 1.00 0.00 H new ATOM 328 N VAL A 22 -0.971 -4.572 0.601 1.00 0.00 N ATOM 329 CA VAL A 22 -1.340 -3.634 -0.457 1.00 0.00 C ATOM 330 C VAL A 22 -2.216 -2.496 0.060 1.00 0.00 C ATOM 331 O VAL A 22 -1.924 -1.329 -0.186 1.00 0.00 O ATOM 332 CB VAL A 22 -2.082 -4.375 -1.571 1.00 0.00 C ATOM 333 CG1 VAL A 22 -2.831 -3.364 -2.441 1.00 0.00 C ATOM 334 CG2 VAL A 22 -1.079 -5.145 -2.435 1.00 0.00 C ATOM 0 H VAL A 22 -1.385 -5.500 0.517 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.417 -3.198 -0.840 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.791 -5.075 -1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.361 -3.890 -3.236 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.547 -2.817 -1.828 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.120 -2.664 -2.880 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.611 -5.672 -3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.368 -4.447 -2.877 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.544 -5.865 -1.816 1.00 0.00 H new ATOM 344 N ILE A 23 -3.286 -2.832 0.775 1.00 0.00 N ATOM 345 CA ILE A 23 -4.180 -1.802 1.299 1.00 0.00 C ATOM 346 C ILE A 23 -3.424 -0.849 2.215 1.00 0.00 C ATOM 347 O ILE A 23 -3.648 0.362 2.183 1.00 0.00 O ATOM 348 CB ILE A 23 -5.342 -2.445 2.059 1.00 0.00 C ATOM 349 CG1 ILE A 23 -4.797 -3.304 3.199 1.00 0.00 C ATOM 350 CG2 ILE A 23 -6.153 -3.326 1.107 1.00 0.00 C ATOM 351 CD1 ILE A 23 -5.943 -4.097 3.828 1.00 0.00 C ATOM 0 H ILE A 23 -3.553 -3.790 1.002 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.577 -1.234 0.458 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.981 -1.662 2.466 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.032 -3.984 2.824 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.321 -2.673 3.950 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.980 -3.783 1.650 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.546 -2.717 0.293 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.512 -4.107 0.699 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.557 -4.711 4.642 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.692 -3.407 4.217 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.398 -4.739 3.074 1.00 0.00 H new ATOM 363 N ALA A 24 -2.524 -1.393 3.024 1.00 0.00 N ATOM 364 CA ALA A 24 -1.744 -0.566 3.932 1.00 0.00 C ATOM 365 C ALA A 24 -0.894 0.424 3.142 1.00 0.00 C ATOM 366 O ALA A 24 -0.712 1.572 3.552 1.00 0.00 O ATOM 367 CB ALA A 24 -0.839 -1.448 4.796 1.00 0.00 C ATOM 0 H ALA A 24 -2.318 -2.391 3.070 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.427 -0.013 4.577 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.259 -0.821 5.473 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.451 -2.139 5.376 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.162 -2.013 4.155 1.00 0.00 H new ATOM 373 N GLY A 25 -0.377 -0.032 2.005 1.00 0.00 N ATOM 374 CA GLY A 25 0.455 0.813 1.157 1.00 0.00 C ATOM 375 C GLY A 25 -0.318 2.026 0.646 1.00 0.00 C ATOM 376 O GLY A 25 0.215 3.135 0.609 1.00 0.00 O ATOM 0 H GLY A 25 -0.519 -0.978 1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.328 1.146 1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.823 0.232 0.311 1.00 0.00 H new ATOM 380 N ILE A 26 -1.571 1.816 0.242 1.00 0.00 N ATOM 381 CA ILE A 26 -2.377 2.921 -0.271 1.00 0.00 C ATOM 382 C ILE A 26 -2.628 3.966 0.814 1.00 0.00 C ATOM 383 O ILE A 26 -2.524 5.163 0.558 1.00 0.00 O ATOM 384 CB ILE A 26 -3.725 2.415 -0.804 1.00 0.00 C ATOM 385 CG1 ILE A 26 -3.528 1.184 -1.699 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.393 3.524 -1.620 1.00 0.00 C ATOM 387 CD1 ILE A 26 -2.362 1.406 -2.667 1.00 0.00 C ATOM 0 H ILE A 26 -2.041 0.911 0.259 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.817 3.379 -1.086 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.352 2.137 0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.335 0.306 -1.083 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.441 0.985 -2.260 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.351 3.169 -2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.555 4.395 -0.985 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.750 3.799 -2.456 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.236 0.523 -3.294 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.571 2.271 -3.296 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.447 1.582 -2.101 1.00 0.00 H new ATOM 399 N LEU A 27 -2.969 3.519 2.019 1.00 0.00 N ATOM 400 CA LEU A 27 -3.242 4.452 3.111 1.00 0.00 C ATOM 401 C LEU A 27 -2.053 5.389 3.339 1.00 0.00 C ATOM 402 O LEU A 27 -2.219 6.604 3.453 1.00 0.00 O ATOM 403 CB LEU A 27 -3.539 3.674 4.400 1.00 0.00 C ATOM 404 CG LEU A 27 -4.049 4.630 5.490 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.404 5.231 5.096 1.00 0.00 C ATOM 406 CD2 LEU A 27 -4.208 3.861 6.803 1.00 0.00 C ATOM 0 H LEU A 27 -3.062 2.533 2.264 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.110 5.053 2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.284 2.903 4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.637 3.167 4.743 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.327 5.438 5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.746 5.904 5.882 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.299 5.786 4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.132 4.431 4.962 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.570 4.536 7.579 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -4.923 3.050 6.665 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.244 3.448 7.102 1.00 0.00 H new ATOM 418 N PHE A 28 -0.859 4.813 3.403 1.00 0.00 N ATOM 419 CA PHE A 28 0.357 5.588 3.614 1.00 0.00 C ATOM 420 C PHE A 28 0.713 6.405 2.376 1.00 0.00 C ATOM 421 O PHE A 28 1.049 7.574 2.484 1.00 0.00 O ATOM 422 CB PHE A 28 1.518 4.651 3.952 1.00 0.00 C ATOM 423 CG PHE A 28 1.528 4.377 5.437 1.00 0.00 C ATOM 424 CD1 PHE A 28 0.527 3.579 6.004 1.00 0.00 C ATOM 425 CD2 PHE A 28 2.534 4.919 6.245 1.00 0.00 C ATOM 426 CE1 PHE A 28 0.532 3.324 7.380 1.00 0.00 C ATOM 427 CE2 PHE A 28 2.539 4.663 7.621 1.00 0.00 C ATOM 428 CZ PHE A 28 1.538 3.866 8.188 1.00 0.00 C ATOM 0 H PHE A 28 -0.707 3.809 3.311 1.00 0.00 H new ATOM 0 HA PHE A 28 0.179 6.274 4.442 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.418 3.717 3.400 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.463 5.101 3.648 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.249 3.160 5.380 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.306 5.534 5.807 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.240 2.709 7.818 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.315 5.080 8.245 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.542 3.669 9.250 1.00 0.00 H new ATOM 438 N ILE A 29 0.634 5.785 1.203 1.00 0.00 N ATOM 439 CA ILE A 29 0.959 6.484 -0.040 1.00 0.00 C ATOM 440 C ILE A 29 0.063 7.702 -0.190 1.00 0.00 C ATOM 441 O ILE A 29 0.528 8.799 -0.495 1.00 0.00 O ATOM 442 CB ILE A 29 0.772 5.554 -1.239 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.952 4.580 -1.323 1.00 0.00 C ATOM 444 CG2 ILE A 29 0.703 6.382 -2.521 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.613 3.451 -2.298 1.00 0.00 C ATOM 0 H ILE A 29 0.352 4.812 1.085 1.00 0.00 H new ATOM 0 HA ILE A 29 2.001 6.801 -0.003 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.154 4.992 -1.119 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.848 5.105 -1.655 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.170 4.170 -0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.570 5.719 -3.376 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.138 7.073 -2.463 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.628 6.946 -2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.452 2.758 -2.358 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.728 2.920 -1.947 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.417 3.869 -3.285 1.00 0.00 H new ATOM 457 N LEU A 30 -1.213 7.514 0.104 1.00 0.00 N ATOM 458 CA LEU A 30 -2.153 8.601 0.083 1.00 0.00 C ATOM 459 C LEU A 30 -1.705 9.519 1.179 1.00 0.00 C ATOM 460 O LEU A 30 -1.814 10.738 1.096 1.00 0.00 O ATOM 461 CB LEU A 30 -3.579 8.099 0.345 1.00 0.00 C ATOM 462 CG LEU A 30 -4.596 9.039 -0.312 1.00 0.00 C ATOM 463 CD1 LEU A 30 -4.728 8.702 -1.801 1.00 0.00 C ATOM 464 CD2 LEU A 30 -5.958 8.860 0.365 1.00 0.00 C ATOM 0 H LEU A 30 -1.614 6.612 0.360 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.178 9.099 -0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.696 7.090 -0.050 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.763 8.044 1.418 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.258 10.069 -0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.452 9.373 -2.263 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.760 8.821 -2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.066 7.672 -1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.685 9.527 -0.099 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.288 7.827 0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.872 9.098 1.425 1.00 0.00 H new ATOM 476 N GLY A 31 -1.192 8.879 2.222 1.00 0.00 N ATOM 477 CA GLY A 31 -0.701 9.610 3.388 1.00 0.00 C ATOM 478 C GLY A 31 0.389 10.620 3.007 1.00 0.00 C ATOM 479 O GLY A 31 0.296 11.796 3.356 1.00 0.00 O ATOM 0 H GLY A 31 -1.104 7.865 2.287 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.530 10.132 3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.305 8.905 4.119 1.00 0.00 H new ATOM 483 N ILE A 32 1.422 10.159 2.298 1.00 0.00 N ATOM 484 CA ILE A 32 2.518 11.044 1.898 1.00 0.00 C ATOM 485 C ILE A 32 2.051 12.058 0.862 1.00 0.00 C ATOM 486 O ILE A 32 2.358 13.243 0.965 1.00 0.00 O ATOM 487 CB ILE A 32 3.680 10.227 1.309 1.00 0.00 C ATOM 488 CG1 ILE A 32 4.041 9.058 2.236 1.00 0.00 C ATOM 489 CG2 ILE A 32 4.905 11.125 1.137 1.00 0.00 C ATOM 490 CD1 ILE A 32 4.223 9.553 3.672 1.00 0.00 C ATOM 0 H ILE A 32 1.522 9.191 1.992 1.00 0.00 H new ATOM 0 HA ILE A 32 2.856 11.574 2.789 1.00 0.00 H new ATOM 0 HB ILE A 32 3.369 9.832 0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.256 8.303 2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.958 8.581 1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.727 10.543 0.719 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.662 11.946 0.463 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.201 11.527 2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.479 8.712 4.317 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.024 10.291 3.704 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.296 10.009 4.020 1.00 0.00 H new ATOM 502 N LEU A 33 1.299 11.598 -0.131 1.00 0.00 N ATOM 503 CA LEU A 33 0.801 12.501 -1.160 1.00 0.00 C ATOM 504 C LEU A 33 -0.047 13.585 -0.515 1.00 0.00 C ATOM 505 O LEU A 33 0.093 14.770 -0.821 1.00 0.00 O ATOM 506 CB LEU A 33 -0.038 11.727 -2.182 1.00 0.00 C ATOM 507 CG LEU A 33 0.851 10.748 -2.960 1.00 0.00 C ATOM 508 CD1 LEU A 33 -0.023 9.889 -3.873 1.00 0.00 C ATOM 509 CD2 LEU A 33 1.876 11.513 -3.814 1.00 0.00 C ATOM 0 H LEU A 33 1.025 10.622 -0.245 1.00 0.00 H new ATOM 0 HA LEU A 33 1.647 12.957 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.834 11.183 -1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.517 12.422 -2.872 1.00 0.00 H new ATOM 0 HG LEU A 33 1.385 10.117 -2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.605 9.192 -4.428 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.740 9.331 -3.271 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.559 10.530 -4.573 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.498 10.803 -4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.353 12.155 -4.522 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.505 12.124 -3.167 1.00 0.00 H new ATOM 521 N ILE A 34 -0.927 13.164 0.384 1.00 0.00 N ATOM 522 CA ILE A 34 -1.807 14.102 1.080 1.00 0.00 C ATOM 523 C ILE A 34 -1.008 15.127 1.886 1.00 0.00 C ATOM 524 O ILE A 34 -1.326 16.317 1.872 1.00 0.00 O ATOM 525 CB ILE A 34 -2.745 13.351 2.033 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.902 12.735 1.239 1.00 0.00 C ATOM 527 CG2 ILE A 34 -3.307 14.328 3.073 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.665 11.745 2.126 1.00 0.00 C ATOM 0 H ILE A 34 -1.052 12.187 0.649 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.387 14.624 0.319 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.189 12.560 2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.574 13.519 0.890 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.519 12.226 0.355 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.974 13.794 3.750 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.487 14.766 3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.861 15.119 2.567 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.487 11.308 1.560 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.990 10.955 2.453 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.061 12.267 2.997 1.00 0.00 H new ATOM 540 N VAL A 35 0.010 14.663 2.609 1.00 0.00 N ATOM 541 CA VAL A 35 0.813 15.563 3.436 1.00 0.00 C ATOM 542 C VAL A 35 1.425 16.692 2.609 1.00 0.00 C ATOM 543 O VAL A 35 1.264 17.867 2.941 1.00 0.00 O ATOM 544 CB VAL A 35 1.932 14.781 4.127 1.00 0.00 C ATOM 545 CG1 VAL A 35 2.950 15.762 4.712 1.00 0.00 C ATOM 546 CG2 VAL A 35 1.339 13.935 5.256 1.00 0.00 C ATOM 0 H VAL A 35 0.296 13.684 2.640 1.00 0.00 H new ATOM 0 HA VAL A 35 0.150 16.003 4.181 1.00 0.00 H new ATOM 0 HB VAL A 35 2.423 14.131 3.403 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.748 15.207 5.205 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.371 16.370 3.911 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.457 16.409 5.437 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.135 13.377 5.749 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.850 14.586 5.980 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.609 13.238 4.844 1.00 0.00 H new ATOM 556 N LEU A 36 2.121 16.340 1.532 1.00 0.00 N ATOM 557 CA LEU A 36 2.741 17.351 0.681 1.00 0.00 C ATOM 558 C LEU A 36 1.669 18.182 -0.018 1.00 0.00 C ATOM 559 O LEU A 36 1.856 19.375 -0.263 1.00 0.00 O ATOM 560 CB LEU A 36 3.647 16.693 -0.378 1.00 0.00 C ATOM 561 CG LEU A 36 4.950 16.152 0.248 1.00 0.00 C ATOM 562 CD1 LEU A 36 4.714 14.757 0.826 1.00 0.00 C ATOM 563 CD2 LEU A 36 6.026 16.064 -0.837 1.00 0.00 C ATOM 0 H LEU A 36 2.269 15.377 1.231 1.00 0.00 H new ATOM 0 HA LEU A 36 3.348 17.998 1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.109 15.878 -0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.889 17.420 -1.153 1.00 0.00 H new ATOM 0 HG LEU A 36 5.270 16.823 1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.639 14.384 1.265 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.942 14.807 1.594 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.392 14.084 0.032 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.950 15.683 -0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.692 15.392 -1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.203 17.055 -1.255 1.00 0.00 H new ATOM 575 N SER A 37 0.549 17.545 -0.340 1.00 0.00 N ATOM 576 CA SER A 37 -0.543 18.235 -1.017 1.00 0.00 C ATOM 577 C SER A 37 -1.076 19.385 -0.167 1.00 0.00 C ATOM 578 O SER A 37 -1.463 20.427 -0.695 1.00 0.00 O ATOM 579 CB SER A 37 -1.677 17.254 -1.310 1.00 0.00 C ATOM 580 OG SER A 37 -1.202 16.226 -2.167 1.00 0.00 O ATOM 0 H SER A 37 0.374 16.559 -0.145 1.00 0.00 H new ATOM 0 HA SER A 37 -0.157 18.642 -1.951 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.050 16.824 -0.380 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.512 17.776 -1.778 1.00 0.00 H new ATOM 0 HG SER A 37 -0.362 15.867 -1.813 1.00 0.00 H new ATOM 586 N ARG A 38 -1.098 19.193 1.148 1.00 0.00 N ATOM 587 CA ARG A 38 -1.595 20.231 2.048 1.00 0.00 C ATOM 588 C ARG A 38 -0.798 21.519 1.868 1.00 0.00 C ATOM 589 O ARG A 38 -1.357 22.615 1.901 1.00 0.00 O ATOM 590 CB ARG A 38 -1.489 19.762 3.500 1.00 0.00 C ATOM 591 CG ARG A 38 -2.878 19.769 4.145 1.00 0.00 C ATOM 592 CD ARG A 38 -3.777 18.739 3.454 1.00 0.00 C ATOM 593 NE ARG A 38 -4.906 19.402 2.812 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.730 18.733 2.011 1.00 0.00 C ATOM 595 NH1 ARG A 38 -5.543 17.460 1.798 1.00 0.00 N ATOM 596 NH2 ARG A 38 -6.729 19.351 1.442 1.00 0.00 N ATOM 0 H ARG A 38 -0.782 18.341 1.611 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.640 20.425 1.807 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.064 18.759 3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.816 20.415 4.055 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.797 19.539 5.207 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.320 20.762 4.066 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.202 18.184 2.712 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.139 18.015 4.184 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.066 20.395 2.980 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.764 16.977 2.246 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.175 16.947 1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.877 20.346 1.612 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.362 18.839 0.827 1.00 0.00 H new ATOM 610 N ARG A 39 0.509 21.380 1.677 1.00 0.00 N ATOM 611 CA ARG A 39 1.374 22.538 1.492 1.00 0.00 C ATOM 612 C ARG A 39 0.920 23.369 0.297 1.00 0.00 C ATOM 613 O ARG A 39 1.091 24.588 0.273 1.00 0.00 O ATOM 614 CB ARG A 39 2.818 22.082 1.277 1.00 0.00 C ATOM 615 CG ARG A 39 3.754 23.287 1.380 1.00 0.00 C ATOM 616 CD ARG A 39 5.195 22.834 1.148 1.00 0.00 C ATOM 617 NE ARG A 39 5.383 22.441 -0.243 1.00 0.00 N ATOM 618 CZ ARG A 39 6.430 21.711 -0.614 1.00 0.00 C ATOM 619 NH1 ARG A 39 7.308 21.332 0.273 1.00 0.00 N ATOM 620 NH2 ARG A 39 6.578 21.375 -1.867 1.00 0.00 N ATOM 0 H ARG A 39 0.991 20.481 1.646 1.00 0.00 H new ATOM 0 HA ARG A 39 1.315 23.154 2.389 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.089 21.333 2.021 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.920 21.611 0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.476 24.041 0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.661 23.750 2.362 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.883 23.641 1.401 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.431 21.997 1.805 1.00 0.00 H new ATOM 0 HE ARG A 39 4.700 22.731 -0.943 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.191 21.596 1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.111 20.772 -0.012 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.891 21.673 -2.559 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.381 20.815 -2.153 1.00 0.00 H new ATOM 634 N CYS A 40 0.344 22.700 -0.696 1.00 0.00 N ATOM 635 CA CYS A 40 -0.127 23.386 -1.893 1.00 0.00 C ATOM 636 C CYS A 40 -1.145 24.461 -1.532 1.00 0.00 C ATOM 637 O CYS A 40 -1.152 25.544 -2.120 1.00 0.00 O ATOM 638 CB CYS A 40 -0.765 22.381 -2.853 1.00 0.00 C ATOM 639 SG CYS A 40 0.373 21.000 -3.124 1.00 0.00 S ATOM 0 H CYS A 40 0.193 21.691 -0.696 1.00 0.00 H new ATOM 0 HA CYS A 40 0.728 23.860 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.706 22.016 -2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.999 22.865 -3.801 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.170 20.144 -3.938 1.00 0.00 H new ATOM 645 N ARG A 41 -2.005 24.157 -0.567 1.00 0.00 N ATOM 646 CA ARG A 41 -3.022 25.109 -0.144 1.00 0.00 C ATOM 647 C ARG A 41 -2.377 26.385 0.379 1.00 0.00 C ATOM 648 O ARG A 41 -2.870 27.486 0.136 1.00 0.00 O ATOM 649 CB ARG A 41 -3.902 24.494 0.945 1.00 0.00 C ATOM 650 CG ARG A 41 -5.090 25.417 1.217 1.00 0.00 C ATOM 651 CD ARG A 41 -6.072 24.720 2.158 1.00 0.00 C ATOM 652 NE ARG A 41 -7.275 25.528 2.314 1.00 0.00 N ATOM 653 CZ ARG A 41 -8.044 25.415 3.391 1.00 0.00 C ATOM 654 NH1 ARG A 41 -7.729 24.568 4.333 1.00 0.00 N ATOM 655 NH2 ARG A 41 -9.115 26.153 3.508 1.00 0.00 N ATOM 0 H ARG A 41 -2.018 23.268 -0.068 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.639 25.355 -1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.255 23.511 0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.323 24.349 1.857 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.745 26.351 1.661 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.586 25.674 0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.333 23.738 1.762 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.605 24.558 3.129 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.531 26.192 1.583 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.892 23.992 4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.320 24.482 5.160 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.361 26.816 2.773 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.706 26.067 4.335 1.00 0.00 H new ATOM 669 N CYS A 42 -1.272 26.228 1.098 1.00 0.00 N ATOM 670 CA CYS A 42 -0.565 27.375 1.653 1.00 0.00 C ATOM 671 C CYS A 42 0.283 28.057 0.578 1.00 0.00 C ATOM 672 O CYS A 42 0.392 29.282 0.547 1.00 0.00 O ATOM 673 CB CYS A 42 0.326 26.925 2.814 1.00 0.00 C ATOM 674 SG CYS A 42 -0.638 26.919 4.348 1.00 0.00 S ATOM 0 H CYS A 42 -0.849 25.324 1.309 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.300 28.092 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.723 25.929 2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.180 27.595 2.911 1.00 0.00 H new ATOM 0 HG CYS A 42 0.117 26.535 5.334 1.00 0.00 H new ATOM 680 N LYS A 43 0.883 27.255 -0.298 1.00 0.00 N ATOM 681 CA LYS A 43 1.723 27.793 -1.367 1.00 0.00 C ATOM 682 C LYS A 43 0.883 28.394 -2.492 1.00 0.00 C ATOM 683 O LYS A 43 1.341 29.282 -3.209 1.00 0.00 O ATOM 684 CB LYS A 43 2.607 26.686 -1.947 1.00 0.00 C ATOM 685 CG LYS A 43 3.865 26.518 -1.094 1.00 0.00 C ATOM 686 CD LYS A 43 4.738 25.414 -1.694 1.00 0.00 C ATOM 687 CE LYS A 43 6.098 25.400 -0.995 1.00 0.00 C ATOM 688 NZ LYS A 43 7.004 26.382 -1.654 1.00 0.00 N ATOM 0 H LYS A 43 0.805 26.238 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 43 2.340 28.580 -0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.053 25.748 -1.981 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.883 26.930 -2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.420 27.455 -1.055 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.593 26.266 -0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.249 24.447 -1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.869 25.580 -2.763 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.980 25.649 0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.532 24.401 -1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.929 26.373 -1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.126 26.125 -2.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.590 27.334 -1.589 1.00 0.00 H new ATOM 702 N PHE A 44 -0.337 27.892 -2.659 1.00 0.00 N ATOM 703 CA PHE A 44 -1.207 28.382 -3.725 1.00 0.00 C ATOM 704 C PHE A 44 -1.599 29.839 -3.502 1.00 0.00 C ATOM 705 O PHE A 44 -1.518 30.653 -4.420 1.00 0.00 O ATOM 706 CB PHE A 44 -2.471 27.528 -3.801 1.00 0.00 C ATOM 707 CG PHE A 44 -3.457 28.181 -4.740 1.00 0.00 C ATOM 708 CD1 PHE A 44 -3.194 28.209 -6.114 1.00 0.00 C ATOM 709 CD2 PHE A 44 -4.629 28.763 -4.239 1.00 0.00 C ATOM 710 CE1 PHE A 44 -4.102 28.818 -6.989 1.00 0.00 C ATOM 711 CE2 PHE A 44 -5.536 29.373 -5.113 1.00 0.00 C ATOM 712 CZ PHE A 44 -5.273 29.400 -6.488 1.00 0.00 C ATOM 0 H PHE A 44 -0.742 27.157 -2.080 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.653 28.313 -4.661 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.226 26.525 -4.152 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.911 27.420 -2.810 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.290 27.761 -6.500 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -4.832 28.741 -3.179 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.899 28.839 -8.050 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -6.439 29.823 -4.727 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.974 29.870 -7.162 1.00 0.00 H new ATOM 722 N ASN A 45 -2.028 30.164 -2.287 1.00 0.00 N ATOM 723 CA ASN A 45 -2.431 31.532 -1.979 1.00 0.00 C ATOM 724 C ASN A 45 -2.373 31.793 -0.479 1.00 0.00 C ATOM 725 O ASN A 45 -3.268 31.393 0.267 1.00 0.00 O ATOM 726 CB ASN A 45 -3.855 31.779 -2.483 1.00 0.00 C ATOM 727 CG ASN A 45 -4.211 33.257 -2.356 1.00 0.00 C ATOM 728 OD1 ASN A 45 -3.350 34.079 -2.042 1.00 0.00 O ATOM 729 ND2 ASN A 45 -5.438 33.646 -2.581 1.00 0.00 N ATOM 0 H ASN A 45 -2.105 29.509 -1.509 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.739 32.211 -2.478 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -3.940 31.465 -3.523 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.561 31.177 -1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.684 34.632 -2.497 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.150 32.963 -2.841 1.00 0.00 H new