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 K(o=0,f=-1.6!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0959 X(o=-0.096,f=-0.49) USER MOD Single : A 37 SER OG : rot 95:sc= 0.922 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.362 USER MOD Single : A 42 CYS SG : rot 180:sc= 0.0843 USER MOD Single : A 43 LYS NZ :NH3+ -123:sc= -1 (180deg=-2.92!) USER MOD Single : A 45 ASN : amide:sc= -0.0594 X(o=-0.059,f=-0.0072) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -3.433 -17.897 3.084 1.00 0.00 N ATOM 192 CA TYR A 13 -3.423 -16.438 3.107 1.00 0.00 C ATOM 193 C TYR A 13 -3.020 -15.887 1.742 1.00 0.00 C ATOM 194 O TYR A 13 -2.429 -14.812 1.645 1.00 0.00 O ATOM 195 CB TYR A 13 -2.440 -15.944 4.170 1.00 0.00 C ATOM 196 CG TYR A 13 -2.933 -16.338 5.544 1.00 0.00 C ATOM 197 CD1 TYR A 13 -2.911 -17.682 5.938 1.00 0.00 C ATOM 198 CD2 TYR A 13 -3.413 -15.360 6.424 1.00 0.00 C ATOM 199 CE1 TYR A 13 -3.367 -18.046 7.210 1.00 0.00 C ATOM 200 CE2 TYR A 13 -3.869 -15.726 7.697 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.846 -17.070 8.089 1.00 0.00 C ATOM 202 OH TYR A 13 -4.296 -17.430 9.343 1.00 0.00 O ATOM 0 HA TYR A 13 -4.426 -16.086 3.347 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.453 -16.370 3.992 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.336 -14.861 4.107 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.542 -18.437 5.260 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.432 -14.323 6.121 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.349 -19.082 7.513 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.238 -14.972 8.376 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.593 -16.631 9.826 1.00 0.00 H new ATOM 212 N GLN A 14 -3.332 -16.638 0.692 1.00 0.00 N ATOM 213 CA GLN A 14 -2.985 -16.227 -0.666 1.00 0.00 C ATOM 214 C GLN A 14 -3.468 -14.807 -0.961 1.00 0.00 C ATOM 215 O GLN A 14 -2.701 -13.970 -1.435 1.00 0.00 O ATOM 216 CB GLN A 14 -3.612 -17.193 -1.676 1.00 0.00 C ATOM 217 CG GLN A 14 -3.055 -18.599 -1.452 1.00 0.00 C ATOM 218 CD GLN A 14 -3.766 -19.592 -2.364 1.00 0.00 C ATOM 219 OE1 GLN A 14 -4.856 -19.308 -2.864 1.00 0.00 O ATOM 220 NE2 GLN A 14 -3.213 -20.746 -2.611 1.00 0.00 N ATOM 0 H GLN A 14 -3.822 -17.530 0.753 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.899 -16.246 -0.753 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.696 -17.198 -1.565 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.397 -16.863 -2.692 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.984 -18.611 -1.652 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.188 -18.890 -0.410 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.311 -20.978 -2.196 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.682 -21.417 -3.219 1.00 0.00 H new ATOM 229 N SER A 15 -4.743 -14.546 -0.693 1.00 0.00 N ATOM 230 CA SER A 15 -5.311 -13.226 -0.952 1.00 0.00 C ATOM 231 C SER A 15 -5.042 -12.264 0.202 1.00 0.00 C ATOM 232 O SER A 15 -4.928 -11.055 -0.001 1.00 0.00 O ATOM 233 CB SER A 15 -6.819 -13.346 -1.172 1.00 0.00 C ATOM 234 OG SER A 15 -7.446 -13.691 0.056 1.00 0.00 O ATOM 0 H SER A 15 -5.398 -15.223 -0.301 1.00 0.00 H new ATOM 0 HA SER A 15 -4.834 -12.827 -1.847 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.220 -12.404 -1.546 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.029 -14.104 -1.927 1.00 0.00 H new ATOM 0 HG SER A 15 -8.413 -13.767 -0.081 1.00 0.00 H new ATOM 240 N LEU A 16 -4.956 -12.799 1.415 1.00 0.00 N ATOM 241 CA LEU A 16 -4.716 -11.966 2.588 1.00 0.00 C ATOM 242 C LEU A 16 -3.230 -11.650 2.745 1.00 0.00 C ATOM 243 O LEU A 16 -2.840 -10.884 3.626 1.00 0.00 O ATOM 244 CB LEU A 16 -5.224 -12.674 3.847 1.00 0.00 C ATOM 245 CG LEU A 16 -5.716 -11.633 4.853 1.00 0.00 C ATOM 246 CD1 LEU A 16 -7.165 -11.261 4.536 1.00 0.00 C ATOM 247 CD2 LEU A 16 -5.641 -12.213 6.265 1.00 0.00 C ATOM 0 H LEU A 16 -5.048 -13.796 1.611 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.256 -11.029 2.451 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.033 -13.359 3.591 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.427 -13.273 4.287 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.089 -10.744 4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.515 -10.519 5.253 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.223 -10.848 3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.791 -12.151 4.599 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.992 -11.471 6.982 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.268 -13.102 6.327 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.609 -12.480 6.494 1.00 0.00 H new ATOM 259 N GLN A 17 -2.402 -12.250 1.896 1.00 0.00 N ATOM 260 CA GLN A 17 -0.958 -12.026 1.965 1.00 0.00 C ATOM 261 C GLN A 17 -0.595 -10.610 1.515 1.00 0.00 C ATOM 262 O GLN A 17 0.120 -9.892 2.216 1.00 0.00 O ATOM 263 CB GLN A 17 -0.230 -13.044 1.084 1.00 0.00 C ATOM 264 CG GLN A 17 0.383 -14.140 1.962 1.00 0.00 C ATOM 265 CD GLN A 17 1.615 -13.602 2.681 1.00 0.00 C ATOM 266 OE1 GLN A 17 2.484 -12.995 2.056 1.00 0.00 O ATOM 267 NE2 GLN A 17 1.743 -13.792 3.966 1.00 0.00 N ATOM 0 H GLN A 17 -2.699 -12.889 1.159 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.648 -12.148 3.003 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.925 -13.484 0.369 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.550 -12.548 0.507 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.350 -14.487 2.690 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.655 -14.999 1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.021 -14.295 4.482 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.565 -13.437 4.455 1.00 0.00 H new ATOM 276 N ILE A 18 -1.082 -10.219 0.342 1.00 0.00 N ATOM 277 CA ILE A 18 -0.794 -8.892 -0.195 1.00 0.00 C ATOM 278 C ILE A 18 -1.904 -7.907 0.164 1.00 0.00 C ATOM 279 O ILE A 18 -1.830 -6.727 -0.176 1.00 0.00 O ATOM 280 CB ILE A 18 -0.657 -8.971 -1.718 1.00 0.00 C ATOM 281 CG1 ILE A 18 -0.366 -10.416 -2.128 1.00 0.00 C ATOM 282 CG2 ILE A 18 0.489 -8.068 -2.179 1.00 0.00 C ATOM 283 CD1 ILE A 18 -0.020 -10.464 -3.617 1.00 0.00 C ATOM 0 H ILE A 18 -1.675 -10.798 -0.253 1.00 0.00 H new ATOM 0 HA ILE A 18 0.140 -8.539 0.243 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.586 -8.640 -2.183 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.461 -10.813 -1.539 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.233 -11.045 -1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.584 -8.126 -3.263 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.281 -7.039 -1.888 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.419 -8.395 -1.715 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.187 -11.493 -3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.860 -10.084 -4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.860 -9.849 -3.806 1.00 0.00 H new ATOM 295 N GLY A 19 -2.934 -8.398 0.840 1.00 0.00 N ATOM 296 CA GLY A 19 -4.058 -7.550 1.224 1.00 0.00 C ATOM 297 C GLY A 19 -3.599 -6.303 1.978 1.00 0.00 C ATOM 298 O GLY A 19 -3.231 -5.296 1.372 1.00 0.00 O ATOM 0 H GLY A 19 -3.016 -9.372 1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.610 -7.253 0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.746 -8.120 1.849 1.00 0.00 H new ATOM 302 N GLY A 20 -3.644 -6.374 3.304 1.00 0.00 N ATOM 303 CA GLY A 20 -3.252 -5.246 4.145 1.00 0.00 C ATOM 304 C GLY A 20 -2.030 -4.518 3.589 1.00 0.00 C ATOM 305 O GLY A 20 -1.909 -3.301 3.731 1.00 0.00 O ATOM 0 H GLY A 20 -3.948 -7.200 3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.085 -4.547 4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.035 -5.602 5.152 1.00 0.00 H new ATOM 309 N LEU A 21 -1.121 -5.262 2.971 1.00 0.00 N ATOM 310 CA LEU A 21 0.093 -4.665 2.417 1.00 0.00 C ATOM 311 C LEU A 21 -0.232 -3.595 1.378 1.00 0.00 C ATOM 312 O LEU A 21 0.283 -2.478 1.443 1.00 0.00 O ATOM 313 CB LEU A 21 0.959 -5.749 1.771 1.00 0.00 C ATOM 314 CG LEU A 21 2.045 -6.192 2.752 1.00 0.00 C ATOM 315 CD1 LEU A 21 1.394 -6.699 4.040 1.00 0.00 C ATOM 316 CD2 LEU A 21 2.871 -7.317 2.125 1.00 0.00 C ATOM 0 H LEU A 21 -1.197 -6.271 2.840 1.00 0.00 H new ATOM 0 HA LEU A 21 0.634 -4.194 3.237 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.341 -6.601 1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.414 -5.368 0.857 1.00 0.00 H new ATOM 0 HG LEU A 21 2.694 -5.346 2.980 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.168 -7.015 4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.804 -5.900 4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.745 -7.544 3.811 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.645 -7.633 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.221 -8.162 1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.336 -6.959 1.207 1.00 0.00 H new ATOM 328 N VAL A 22 -1.073 -3.945 0.413 1.00 0.00 N ATOM 329 CA VAL A 22 -1.437 -3.007 -0.642 1.00 0.00 C ATOM 330 C VAL A 22 -2.287 -1.858 -0.098 1.00 0.00 C ATOM 331 O VAL A 22 -2.022 -0.691 -0.388 1.00 0.00 O ATOM 332 CB VAL A 22 -2.204 -3.740 -1.744 1.00 0.00 C ATOM 333 CG1 VAL A 22 -2.632 -2.741 -2.819 1.00 0.00 C ATOM 334 CG2 VAL A 22 -1.300 -4.802 -2.375 1.00 0.00 C ATOM 0 H VAL A 22 -1.512 -4.862 0.338 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.519 -2.585 -1.050 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.086 -4.217 -1.315 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.179 -3.263 -3.604 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.274 -1.981 -2.374 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.749 -2.266 -3.246 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.846 -5.325 -3.160 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.419 -4.323 -2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.990 -5.516 -1.612 1.00 0.00 H new ATOM 344 N ILE A 23 -3.313 -2.191 0.677 1.00 0.00 N ATOM 345 CA ILE A 23 -4.196 -1.171 1.238 1.00 0.00 C ATOM 346 C ILE A 23 -3.427 -0.205 2.137 1.00 0.00 C ATOM 347 O ILE A 23 -3.601 1.011 2.048 1.00 0.00 O ATOM 348 CB ILE A 23 -5.313 -1.833 2.048 1.00 0.00 C ATOM 349 CG1 ILE A 23 -5.870 -3.035 1.281 1.00 0.00 C ATOM 350 CG2 ILE A 23 -6.435 -0.821 2.296 1.00 0.00 C ATOM 351 CD1 ILE A 23 -6.176 -2.636 -0.164 1.00 0.00 C ATOM 0 H ILE A 23 -3.554 -3.149 0.930 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.623 -0.608 0.408 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.910 -2.172 3.002 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.149 -3.853 1.297 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.776 -3.399 1.766 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.230 -1.293 2.873 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.041 0.031 2.851 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.834 -0.479 1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.572 -3.497 -0.703 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.913 -1.833 -0.171 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.261 -2.294 -0.648 1.00 0.00 H new ATOM 363 N ALA A 24 -2.587 -0.753 3.007 1.00 0.00 N ATOM 364 CA ALA A 24 -1.810 0.073 3.923 1.00 0.00 C ATOM 365 C ALA A 24 -0.956 1.077 3.156 1.00 0.00 C ATOM 366 O ALA A 24 -0.898 2.256 3.507 1.00 0.00 O ATOM 367 CB ALA A 24 -0.905 -0.811 4.782 1.00 0.00 C ATOM 0 H ALA A 24 -2.427 -1.756 3.097 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.504 0.619 4.562 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.328 -0.187 5.464 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.516 -1.507 5.357 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.226 -1.370 4.139 1.00 0.00 H new ATOM 373 N GLY A 25 -0.293 0.599 2.110 1.00 0.00 N ATOM 374 CA GLY A 25 0.559 1.460 1.301 1.00 0.00 C ATOM 375 C GLY A 25 -0.234 2.616 0.700 1.00 0.00 C ATOM 376 O GLY A 25 0.270 3.732 0.594 1.00 0.00 O ATOM 0 H GLY A 25 -0.328 -0.373 1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.370 1.852 1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.017 0.876 0.503 1.00 0.00 H new ATOM 380 N ILE A 26 -1.471 2.340 0.300 1.00 0.00 N ATOM 381 CA ILE A 26 -2.317 3.369 -0.298 1.00 0.00 C ATOM 382 C ILE A 26 -2.606 4.496 0.692 1.00 0.00 C ATOM 383 O ILE A 26 -2.573 5.671 0.329 1.00 0.00 O ATOM 384 CB ILE A 26 -3.632 2.754 -0.775 1.00 0.00 C ATOM 385 CG1 ILE A 26 -3.354 1.833 -1.965 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.590 3.867 -1.207 1.00 0.00 C ATOM 387 CD1 ILE A 26 -4.595 0.990 -2.262 1.00 0.00 C ATOM 0 H ILE A 26 -1.908 1.422 0.377 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.781 3.790 -1.148 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.083 2.182 0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.086 2.424 -2.840 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.506 1.185 -1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.528 3.428 -1.547 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.784 4.528 -0.362 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.141 4.438 -2.019 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.395 0.335 -3.110 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.843 0.388 -1.388 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.432 1.646 -2.500 1.00 0.00 H new ATOM 399 N LEU A 27 -2.897 4.135 1.937 1.00 0.00 N ATOM 400 CA LEU A 27 -3.198 5.137 2.958 1.00 0.00 C ATOM 401 C LEU A 27 -2.002 6.064 3.180 1.00 0.00 C ATOM 402 O LEU A 27 -2.153 7.282 3.228 1.00 0.00 O ATOM 403 CB LEU A 27 -3.567 4.444 4.276 1.00 0.00 C ATOM 404 CG LEU A 27 -4.110 5.472 5.283 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.438 6.065 4.792 1.00 0.00 C ATOM 406 CD2 LEU A 27 -4.341 4.780 6.629 1.00 0.00 C ATOM 0 H LEU A 27 -2.931 3.169 2.263 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.041 5.736 2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.316 3.673 4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.691 3.945 4.691 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.383 6.277 5.388 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.804 6.790 5.519 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.283 6.560 3.833 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.171 5.267 4.674 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.726 5.503 7.348 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.063 3.973 6.504 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.399 4.371 6.994 1.00 0.00 H new ATOM 418 N PHE A 28 -0.819 5.474 3.313 1.00 0.00 N ATOM 419 CA PHE A 28 0.406 6.237 3.528 1.00 0.00 C ATOM 420 C PHE A 28 0.810 6.991 2.264 1.00 0.00 C ATOM 421 O PHE A 28 1.304 8.107 2.341 1.00 0.00 O ATOM 422 CB PHE A 28 1.538 5.294 3.945 1.00 0.00 C ATOM 423 CG PHE A 28 1.495 5.084 5.442 1.00 0.00 C ATOM 424 CD1 PHE A 28 2.175 5.965 6.293 1.00 0.00 C ATOM 425 CD2 PHE A 28 0.776 4.008 5.980 1.00 0.00 C ATOM 426 CE1 PHE A 28 2.137 5.770 7.681 1.00 0.00 C ATOM 427 CE2 PHE A 28 0.739 3.814 7.367 1.00 0.00 C ATOM 428 CZ PHE A 28 1.419 4.695 8.216 1.00 0.00 C ATOM 0 H PHE A 28 -0.682 4.464 3.275 1.00 0.00 H new ATOM 0 HA PHE A 28 0.221 6.963 4.320 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.438 4.338 3.430 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.501 5.714 3.654 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.729 6.795 5.880 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.251 3.328 5.325 1.00 0.00 H new ATOM 0 HE1 PHE A 28 2.662 6.449 8.337 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.186 2.984 7.781 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.389 4.545 9.285 1.00 0.00 H new ATOM 438 N ILE A 29 0.591 6.377 1.105 1.00 0.00 N ATOM 439 CA ILE A 29 0.929 7.013 -0.170 1.00 0.00 C ATOM 440 C ILE A 29 0.039 8.228 -0.362 1.00 0.00 C ATOM 441 O ILE A 29 0.505 9.317 -0.699 1.00 0.00 O ATOM 442 CB ILE A 29 0.724 6.034 -1.327 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.930 5.095 -1.420 1.00 0.00 C ATOM 444 CG2 ILE A 29 0.575 6.811 -2.638 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.611 3.937 -2.365 1.00 0.00 C ATOM 0 H ILE A 29 0.184 5.446 1.019 1.00 0.00 H new ATOM 0 HA ILE A 29 1.976 7.315 -0.156 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.179 5.449 -1.151 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.801 5.642 -1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.181 4.711 -0.431 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.429 6.111 -3.461 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.286 7.477 -2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.475 7.399 -2.817 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.472 3.271 -2.428 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.752 3.384 -1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.382 4.329 -3.356 1.00 0.00 H new ATOM 457 N LEU A 30 -1.238 8.038 -0.065 1.00 0.00 N ATOM 458 CA LEU A 30 -2.197 9.105 -0.113 1.00 0.00 C ATOM 459 C LEU A 30 -1.759 10.066 0.955 1.00 0.00 C ATOM 460 O LEU A 30 -1.900 11.282 0.848 1.00 0.00 O ATOM 461 CB LEU A 30 -3.603 8.567 0.187 1.00 0.00 C ATOM 462 CG LEU A 30 -4.659 9.609 -0.188 1.00 0.00 C ATOM 463 CD1 LEU A 30 -5.081 9.418 -1.646 1.00 0.00 C ATOM 464 CD2 LEU A 30 -5.882 9.439 0.717 1.00 0.00 C ATOM 0 H LEU A 30 -1.627 7.137 0.214 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.243 9.579 -1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.775 7.647 -0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.687 8.318 1.245 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.240 10.607 -0.061 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.833 10.162 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.213 9.536 -2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.498 8.420 -1.776 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.636 10.180 0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.295 8.439 0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.587 9.577 1.757 1.00 0.00 H new ATOM 476 N GLY A 31 -1.223 9.459 2.007 1.00 0.00 N ATOM 477 CA GLY A 31 -0.739 10.211 3.159 1.00 0.00 C ATOM 478 C GLY A 31 0.366 11.199 2.778 1.00 0.00 C ATOM 479 O GLY A 31 0.291 12.382 3.110 1.00 0.00 O ATOM 0 H GLY A 31 -1.112 8.448 2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.569 10.753 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.362 9.518 3.911 1.00 0.00 H new ATOM 483 N ILE A 32 1.398 10.705 2.094 1.00 0.00 N ATOM 484 CA ILE A 32 2.518 11.553 1.694 1.00 0.00 C ATOM 485 C ILE A 32 2.074 12.590 0.670 1.00 0.00 C ATOM 486 O ILE A 32 2.430 13.765 0.771 1.00 0.00 O ATOM 487 CB ILE A 32 3.641 10.694 1.106 1.00 0.00 C ATOM 488 CG1 ILE A 32 4.160 9.730 2.178 1.00 0.00 C ATOM 489 CG2 ILE A 32 4.786 11.596 0.639 1.00 0.00 C ATOM 490 CD1 ILE A 32 5.012 8.643 1.520 1.00 0.00 C ATOM 0 H ILE A 32 1.481 9.730 1.808 1.00 0.00 H new ATOM 0 HA ILE A 32 2.885 12.074 2.578 1.00 0.00 H new ATOM 0 HB ILE A 32 3.256 10.127 0.259 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.751 10.274 2.915 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.324 9.278 2.711 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.585 10.983 0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.420 12.284 -0.123 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.170 12.164 1.486 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.381 7.958 2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.407 8.092 0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.857 9.103 1.007 1.00 0.00 H new ATOM 502 N LEU A 33 1.289 12.157 -0.310 1.00 0.00 N ATOM 503 CA LEU A 33 0.802 13.073 -1.334 1.00 0.00 C ATOM 504 C LEU A 33 -0.065 14.149 -0.692 1.00 0.00 C ATOM 505 O LEU A 33 0.069 15.333 -0.995 1.00 0.00 O ATOM 506 CB LEU A 33 -0.016 12.310 -2.382 1.00 0.00 C ATOM 507 CG LEU A 33 0.885 11.334 -3.155 1.00 0.00 C ATOM 508 CD1 LEU A 33 0.029 10.508 -4.116 1.00 0.00 C ATOM 509 CD2 LEU A 33 1.945 12.103 -3.956 1.00 0.00 C ATOM 0 H LEU A 33 0.980 11.191 -0.417 1.00 0.00 H new ATOM 0 HA LEU A 33 1.657 13.540 -1.823 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.823 11.763 -1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.480 13.013 -3.074 1.00 0.00 H new ATOM 0 HG LEU A 33 1.386 10.678 -2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.665 9.815 -4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.715 9.947 -3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.475 11.173 -4.818 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.575 11.397 -4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.453 12.769 -4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.561 12.690 -3.275 1.00 0.00 H new ATOM 521 N ILE A 34 -0.953 13.722 0.197 1.00 0.00 N ATOM 522 CA ILE A 34 -1.844 14.659 0.883 1.00 0.00 C ATOM 523 C ILE A 34 -1.057 15.683 1.698 1.00 0.00 C ATOM 524 O ILE A 34 -1.367 16.874 1.672 1.00 0.00 O ATOM 525 CB ILE A 34 -2.794 13.904 1.816 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.951 13.327 1.000 1.00 0.00 C ATOM 527 CG2 ILE A 34 -3.351 14.863 2.875 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.728 12.325 1.855 1.00 0.00 C ATOM 0 H ILE A 34 -1.078 12.745 0.460 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.415 15.184 0.118 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.251 13.098 2.308 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.612 14.128 0.669 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.570 12.838 0.104 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.027 14.321 3.537 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.529 15.279 3.457 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.894 15.671 2.385 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.553 11.913 1.274 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.064 11.518 2.164 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.122 12.829 2.738 1.00 0.00 H new ATOM 540 N VAL A 35 -0.053 15.218 2.438 1.00 0.00 N ATOM 541 CA VAL A 35 0.743 16.118 3.268 1.00 0.00 C ATOM 542 C VAL A 35 1.360 17.235 2.430 1.00 0.00 C ATOM 543 O VAL A 35 1.218 18.414 2.755 1.00 0.00 O ATOM 544 CB VAL A 35 1.855 15.340 3.975 1.00 0.00 C ATOM 545 CG1 VAL A 35 2.863 16.320 4.578 1.00 0.00 C ATOM 546 CG2 VAL A 35 1.252 14.486 5.094 1.00 0.00 C ATOM 0 H VAL A 35 0.226 14.238 2.480 1.00 0.00 H new ATOM 0 HA VAL A 35 0.080 16.563 4.010 1.00 0.00 H new ATOM 0 HB VAL A 35 2.358 14.696 3.253 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.654 15.764 5.081 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.296 16.930 3.785 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.358 16.964 5.298 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.045 13.932 5.597 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.748 15.132 5.813 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.533 13.785 4.670 1.00 0.00 H new ATOM 556 N LEU A 36 2.042 16.859 1.354 1.00 0.00 N ATOM 557 CA LEU A 36 2.674 17.844 0.481 1.00 0.00 C ATOM 558 C LEU A 36 1.618 18.696 -0.218 1.00 0.00 C ATOM 559 O LEU A 36 1.843 19.872 -0.504 1.00 0.00 O ATOM 560 CB LEU A 36 3.539 17.136 -0.563 1.00 0.00 C ATOM 561 CG LEU A 36 4.550 16.223 0.140 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.376 15.477 -0.907 1.00 0.00 C ATOM 563 CD2 LEU A 36 5.487 17.059 1.019 1.00 0.00 C ATOM 0 H LEU A 36 2.171 15.889 1.066 1.00 0.00 H new ATOM 0 HA LEU A 36 3.302 18.494 1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.911 16.551 -1.234 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.062 17.871 -1.176 1.00 0.00 H new ATOM 0 HG LEU A 36 4.012 15.509 0.764 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.095 14.828 -0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.715 14.875 -1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.908 16.196 -1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.202 16.403 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.023 17.777 0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.903 17.592 1.769 1.00 0.00 H new ATOM 575 N SER A 37 0.469 18.089 -0.493 1.00 0.00 N ATOM 576 CA SER A 37 -0.620 18.792 -1.164 1.00 0.00 C ATOM 577 C SER A 37 -1.119 19.966 -0.326 1.00 0.00 C ATOM 578 O SER A 37 -1.506 21.001 -0.866 1.00 0.00 O ATOM 579 CB SER A 37 -1.775 17.828 -1.430 1.00 0.00 C ATOM 580 OG SER A 37 -1.321 16.772 -2.266 1.00 0.00 O ATOM 0 H SER A 37 0.267 17.116 -0.263 1.00 0.00 H new ATOM 0 HA SER A 37 -0.239 19.181 -2.108 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.153 17.426 -0.490 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.602 18.355 -1.907 1.00 0.00 H new ATOM 0 HG SER A 37 -1.054 16.009 -1.713 1.00 0.00 H new ATOM 586 N ARG A 38 -1.121 19.797 0.993 1.00 0.00 N ATOM 587 CA ARG A 38 -1.590 20.853 1.887 1.00 0.00 C ATOM 588 C ARG A 38 -0.798 22.137 1.667 1.00 0.00 C ATOM 589 O ARG A 38 -1.347 23.237 1.746 1.00 0.00 O ATOM 590 CB ARG A 38 -1.440 20.409 3.343 1.00 0.00 C ATOM 591 CG ARG A 38 -2.495 19.353 3.674 1.00 0.00 C ATOM 592 CD ARG A 38 -2.259 18.825 5.090 1.00 0.00 C ATOM 593 NE ARG A 38 -3.513 18.785 5.833 1.00 0.00 N ATOM 594 CZ ARG A 38 -3.637 18.042 6.928 1.00 0.00 C ATOM 595 NH1 ARG A 38 -2.628 17.332 7.352 1.00 0.00 N ATOM 596 NH2 ARG A 38 -4.767 18.025 7.581 1.00 0.00 N ATOM 0 H ARG A 38 -0.807 18.948 1.464 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.641 21.044 1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.442 20.003 3.508 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.549 21.266 4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.493 19.784 3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.444 18.535 2.956 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.824 17.827 5.045 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.542 19.462 5.608 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.307 19.336 5.507 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.744 17.347 6.843 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.723 16.762 8.192 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.555 18.582 7.251 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.862 17.455 8.421 1.00 0.00 H new ATOM 610 N ARG A 39 0.492 21.992 1.392 1.00 0.00 N ATOM 611 CA ARG A 39 1.349 23.149 1.163 1.00 0.00 C ATOM 612 C ARG A 39 0.855 23.952 -0.039 1.00 0.00 C ATOM 613 O ARG A 39 1.004 25.172 -0.085 1.00 0.00 O ATOM 614 CB ARG A 39 2.789 22.689 0.922 1.00 0.00 C ATOM 615 CG ARG A 39 3.748 23.853 1.181 1.00 0.00 C ATOM 616 CD ARG A 39 4.184 23.847 2.649 1.00 0.00 C ATOM 617 NE ARG A 39 4.865 25.094 2.975 1.00 0.00 N ATOM 618 CZ ARG A 39 4.183 26.185 3.315 1.00 0.00 C ATOM 619 NH1 ARG A 39 2.879 26.150 3.367 1.00 0.00 N ATOM 620 NH2 ARG A 39 4.817 27.288 3.600 1.00 0.00 N ATOM 0 H ARG A 39 0.966 21.091 1.322 1.00 0.00 H new ATOM 0 HA ARG A 39 1.316 23.787 2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.029 21.853 1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.901 22.332 -0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.620 23.769 0.532 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.261 24.798 0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.315 23.719 3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.847 23.002 2.836 1.00 0.00 H new ATOM 0 HE ARG A 39 5.884 25.131 2.942 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.383 25.286 3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.356 26.986 3.628 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.836 27.315 3.562 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.294 28.124 3.861 1.00 0.00 H new ATOM 634 N CYS A 40 0.272 23.257 -1.010 1.00 0.00 N ATOM 635 CA CYS A 40 -0.236 23.916 -2.209 1.00 0.00 C ATOM 636 C CYS A 40 -1.302 24.951 -1.854 1.00 0.00 C ATOM 637 O CYS A 40 -1.358 26.024 -2.454 1.00 0.00 O ATOM 638 CB CYS A 40 -0.830 22.878 -3.164 1.00 0.00 C ATOM 639 SG CYS A 40 0.365 21.543 -3.420 1.00 0.00 S ATOM 0 H CYS A 40 0.140 22.246 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 40 0.596 24.426 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.757 22.478 -2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.080 23.345 -4.117 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.139 20.659 -4.229 1.00 0.00 H new ATOM 645 N ARG A 41 -2.148 24.623 -0.883 1.00 0.00 N ATOM 646 CA ARG A 41 -3.206 25.538 -0.467 1.00 0.00 C ATOM 647 C ARG A 41 -2.621 26.863 0.007 1.00 0.00 C ATOM 648 O ARG A 41 -3.101 27.936 -0.363 1.00 0.00 O ATOM 649 CB ARG A 41 -4.015 24.925 0.679 1.00 0.00 C ATOM 650 CG ARG A 41 -4.834 23.737 0.174 1.00 0.00 C ATOM 651 CD ARG A 41 -5.573 23.105 1.356 1.00 0.00 C ATOM 652 NE ARG A 41 -6.527 22.107 0.890 1.00 0.00 N ATOM 653 CZ ARG A 41 -7.747 22.454 0.494 1.00 0.00 C ATOM 654 NH1 ARG A 41 -8.106 23.708 0.513 1.00 0.00 N ATOM 655 NH2 ARG A 41 -8.586 21.541 0.084 1.00 0.00 N ATOM 0 H ARG A 41 -2.123 23.740 -0.373 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.851 25.714 -1.328 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.344 24.601 1.474 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -4.678 25.676 1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -5.546 24.065 -0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.181 23.003 -0.298 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.856 22.642 2.034 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.094 23.878 1.921 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.253 21.125 0.867 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.450 24.421 0.832 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.042 23.975 0.209 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.305 20.561 0.068 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.522 21.808 -0.220 1.00 0.00 H new ATOM 669 N CYS A 42 -1.595 26.775 0.844 1.00 0.00 N ATOM 670 CA CYS A 42 -0.957 27.966 1.393 1.00 0.00 C ATOM 671 C CYS A 42 0.002 28.605 0.387 1.00 0.00 C ATOM 672 O CYS A 42 0.197 29.820 0.393 1.00 0.00 O ATOM 673 CB CYS A 42 -0.198 27.597 2.675 1.00 0.00 C ATOM 674 SG CYS A 42 -0.621 25.902 3.165 1.00 0.00 S ATOM 0 H CYS A 42 -1.187 25.894 1.157 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.736 28.694 1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.876 27.682 2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.454 28.292 3.474 1.00 0.00 H new ATOM 0 HG CYS A 42 0.024 25.590 4.250 1.00 0.00 H new ATOM 680 N LYS A 43 0.604 27.785 -0.469 1.00 0.00 N ATOM 681 CA LYS A 43 1.547 28.295 -1.464 1.00 0.00 C ATOM 682 C LYS A 43 0.824 28.934 -2.649 1.00 0.00 C ATOM 683 O LYS A 43 1.365 29.825 -3.304 1.00 0.00 O ATOM 684 CB LYS A 43 2.444 27.164 -1.970 1.00 0.00 C ATOM 685 CG LYS A 43 3.641 27.002 -1.032 1.00 0.00 C ATOM 686 CD LYS A 43 4.417 25.736 -1.406 1.00 0.00 C ATOM 687 CE LYS A 43 4.930 25.848 -2.844 1.00 0.00 C ATOM 688 NZ LYS A 43 3.895 25.327 -3.781 1.00 0.00 N ATOM 0 H LYS A 43 0.460 26.776 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 43 2.153 29.059 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.879 26.233 -2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.788 27.383 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.292 27.874 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.301 26.940 0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.254 25.596 -0.722 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.774 24.862 -1.307 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.160 26.887 -3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.856 25.283 -2.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.301 24.560 -4.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.087 24.962 -3.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.574 26.094 -4.405 1.00 0.00 H new ATOM 702 N PHE A 44 -0.388 28.469 -2.932 1.00 0.00 N ATOM 703 CA PHE A 44 -1.148 29.003 -4.058 1.00 0.00 C ATOM 704 C PHE A 44 -1.520 30.466 -3.836 1.00 0.00 C ATOM 705 O PHE A 44 -1.372 31.293 -4.736 1.00 0.00 O ATOM 706 CB PHE A 44 -2.427 28.192 -4.267 1.00 0.00 C ATOM 707 CG PHE A 44 -3.386 28.999 -5.111 1.00 0.00 C ATOM 708 CD1 PHE A 44 -3.251 29.015 -6.505 1.00 0.00 C ATOM 709 CD2 PHE A 44 -4.404 29.740 -4.498 1.00 0.00 C ATOM 710 CE1 PHE A 44 -4.133 29.772 -7.285 1.00 0.00 C ATOM 711 CE2 PHE A 44 -5.286 30.496 -5.279 1.00 0.00 C ATOM 712 CZ PHE A 44 -5.151 30.511 -6.672 1.00 0.00 C ATOM 0 H PHE A 44 -0.861 27.734 -2.406 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.514 28.932 -4.942 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.198 27.246 -4.757 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.882 27.951 -3.306 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.466 28.443 -6.978 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -4.509 29.728 -3.423 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.028 29.786 -8.360 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -6.071 31.068 -4.807 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.833 31.093 -7.274 1.00 0.00 H new ATOM 722 N ASN A 45 -2.012 30.777 -2.643 1.00 0.00 N ATOM 723 CA ASN A 45 -2.413 32.145 -2.330 1.00 0.00 C ATOM 724 C ASN A 45 -1.200 32.998 -1.972 1.00 0.00 C ATOM 725 O ASN A 45 -0.604 32.832 -0.908 1.00 0.00 O ATOM 726 CB ASN A 45 -3.404 32.147 -1.165 1.00 0.00 C ATOM 727 CG ASN A 45 -4.784 31.721 -1.656 1.00 0.00 C ATOM 728 OD1 ASN A 45 -5.308 30.695 -1.225 1.00 0.00 O ATOM 729 ND2 ASN A 45 -5.407 32.454 -2.537 1.00 0.00 N ATOM 0 H ASN A 45 -2.142 30.109 -1.883 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.890 32.571 -3.213 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -3.061 31.469 -0.384 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -3.457 33.142 -0.723 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.330 32.177 -2.870 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -4.971 33.304 -2.893 1.00 0.00 H new