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= -0.314 K(o=-0.31,f=-1.1) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0662 K(o=-0.066,f=-0.72) USER MOD Single : A 37 SER OG : rot 50:sc= 0.745 USER MOD Single : A 40 CYS SG : rot -80:sc= -1.16! USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -113:sc= -4.47! (180deg=-8.79!) USER MOD Single : A 45 ASN : amide:sc= -1.1 X(o=-1.1,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -2.856 -18.011 2.724 1.00 0.00 N ATOM 192 CA TYR A 13 -2.872 -16.551 2.752 1.00 0.00 C ATOM 193 C TYR A 13 -2.476 -15.988 1.391 1.00 0.00 C ATOM 194 O TYR A 13 -1.882 -14.916 1.302 1.00 0.00 O ATOM 195 CB TYR A 13 -1.895 -16.042 3.816 1.00 0.00 C ATOM 196 CG TYR A 13 -2.387 -16.429 5.193 1.00 0.00 C ATOM 197 CD1 TYR A 13 -2.368 -17.771 5.594 1.00 0.00 C ATOM 198 CD2 TYR A 13 -2.863 -15.446 6.072 1.00 0.00 C ATOM 199 CE1 TYR A 13 -2.824 -18.130 6.868 1.00 0.00 C ATOM 200 CE2 TYR A 13 -3.318 -15.805 7.345 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.300 -17.147 7.744 1.00 0.00 C ATOM 202 OH TYR A 13 -3.749 -17.500 9.000 1.00 0.00 O ATOM 0 HA TYR A 13 -3.882 -16.219 2.993 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.904 -16.462 3.643 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.799 -14.959 3.746 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.001 -18.530 4.919 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.878 -14.410 5.766 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.809 -19.165 7.175 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.684 -15.046 8.021 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.043 -16.698 9.480 1.00 0.00 H new ATOM 212 N GLN A 14 -2.800 -16.725 0.335 1.00 0.00 N ATOM 213 CA GLN A 14 -2.459 -16.300 -1.020 1.00 0.00 C ATOM 214 C GLN A 14 -2.931 -14.873 -1.295 1.00 0.00 C ATOM 215 O GLN A 14 -2.157 -14.037 -1.760 1.00 0.00 O ATOM 216 CB GLN A 14 -3.099 -17.247 -2.040 1.00 0.00 C ATOM 217 CG GLN A 14 -2.911 -18.699 -1.592 1.00 0.00 C ATOM 218 CD GLN A 14 -1.453 -18.949 -1.218 1.00 0.00 C ATOM 219 OE1 GLN A 14 -0.546 -18.441 -1.877 1.00 0.00 O ATOM 220 NE2 GLN A 14 -1.172 -19.708 -0.194 1.00 0.00 N ATOM 0 H GLN A 14 -3.296 -17.615 0.388 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.373 -16.328 -1.113 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.161 -17.023 -2.141 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.647 -17.098 -3.021 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.555 -18.910 -0.738 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.210 -19.376 -2.392 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.925 -20.128 0.351 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.200 -19.881 0.061 1.00 0.00 H new ATOM 229 N SER A 15 -4.203 -14.603 -1.025 1.00 0.00 N ATOM 230 CA SER A 15 -4.760 -13.275 -1.270 1.00 0.00 C ATOM 231 C SER A 15 -4.463 -12.322 -0.117 1.00 0.00 C ATOM 232 O SER A 15 -4.302 -11.118 -0.320 1.00 0.00 O ATOM 233 CB SER A 15 -6.273 -13.372 -1.460 1.00 0.00 C ATOM 234 OG SER A 15 -6.880 -13.723 -0.223 1.00 0.00 O ATOM 0 H SER A 15 -4.864 -15.278 -0.640 1.00 0.00 H new ATOM 0 HA SER A 15 -4.292 -12.882 -2.173 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.668 -12.420 -1.815 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.509 -14.118 -2.219 1.00 0.00 H new ATOM 0 HG SER A 15 -7.851 -13.784 -0.341 1.00 0.00 H new ATOM 240 N LEU A 16 -4.412 -12.860 1.093 1.00 0.00 N ATOM 241 CA LEU A 16 -4.159 -12.039 2.272 1.00 0.00 C ATOM 242 C LEU A 16 -2.672 -11.727 2.427 1.00 0.00 C ATOM 243 O LEU A 16 -2.284 -10.930 3.280 1.00 0.00 O ATOM 244 CB LEU A 16 -4.666 -12.763 3.518 1.00 0.00 C ATOM 245 CG LEU A 16 -5.091 -11.738 4.570 1.00 0.00 C ATOM 246 CD1 LEU A 16 -6.539 -11.310 4.314 1.00 0.00 C ATOM 247 CD2 LEU A 16 -4.987 -12.364 5.963 1.00 0.00 C ATOM 0 H LEU A 16 -4.541 -13.853 1.285 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.690 -11.095 2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.508 -13.405 3.260 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.884 -13.408 3.919 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.438 -10.867 4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.841 -10.579 5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.617 -10.865 3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.192 -12.181 4.373 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.290 -11.634 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.640 -13.235 6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.957 -12.669 6.149 1.00 0.00 H new ATOM 259 N GLN A 17 -1.844 -12.358 1.602 1.00 0.00 N ATOM 260 CA GLN A 17 -0.403 -12.135 1.670 1.00 0.00 C ATOM 261 C GLN A 17 -0.044 -10.721 1.214 1.00 0.00 C ATOM 262 O GLN A 17 0.650 -9.990 1.922 1.00 0.00 O ATOM 263 CB GLN A 17 0.324 -13.155 0.789 1.00 0.00 C ATOM 264 CG GLN A 17 0.907 -14.272 1.662 1.00 0.00 C ATOM 265 CD GLN A 17 2.163 -13.777 2.372 1.00 0.00 C ATOM 266 OE1 GLN A 17 3.006 -13.121 1.760 1.00 0.00 O ATOM 267 NE2 GLN A 17 2.338 -14.055 3.636 1.00 0.00 N ATOM 0 H GLN A 17 -2.140 -13.021 0.886 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.090 -12.255 2.707 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.366 -13.575 0.058 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.121 -12.664 0.230 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.168 -14.595 2.395 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.145 -15.139 1.046 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.638 -14.599 4.140 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.175 -13.728 4.119 1.00 0.00 H new ATOM 276 N ILE A 18 -0.510 -10.345 0.026 1.00 0.00 N ATOM 277 CA ILE A 18 -0.218 -9.018 -0.516 1.00 0.00 C ATOM 278 C ILE A 18 -1.333 -8.032 -0.182 1.00 0.00 C ATOM 279 O ILE A 18 -1.257 -6.852 -0.530 1.00 0.00 O ATOM 280 CB ILE A 18 -0.058 -9.101 -2.034 1.00 0.00 C ATOM 281 CG1 ILE A 18 0.272 -10.541 -2.437 1.00 0.00 C ATOM 282 CG2 ILE A 18 1.076 -8.176 -2.477 1.00 0.00 C ATOM 283 CD1 ILE A 18 0.739 -10.570 -3.894 1.00 0.00 C ATOM 0 H ILE A 18 -1.086 -10.933 -0.576 1.00 0.00 H new ATOM 0 HA ILE A 18 0.708 -8.665 -0.063 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.987 -8.795 -2.514 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.049 -10.943 -1.787 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.606 -11.175 -2.313 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.191 -8.234 -3.559 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.842 -7.150 -2.192 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.005 -8.483 -1.996 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.974 -11.595 -4.180 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.052 -10.186 -4.537 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.629 -9.950 -4.003 1.00 0.00 H new ATOM 295 N GLY A 19 -2.369 -8.523 0.483 1.00 0.00 N ATOM 296 CA GLY A 19 -3.501 -7.682 0.850 1.00 0.00 C ATOM 297 C GLY A 19 -3.058 -6.435 1.615 1.00 0.00 C ATOM 298 O GLY A 19 -2.629 -5.448 1.019 1.00 0.00 O ATOM 0 H GLY A 19 -2.450 -9.496 0.779 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.039 -7.384 -0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.197 -8.256 1.462 1.00 0.00 H new ATOM 302 N GLY A 20 -3.185 -6.488 2.936 1.00 0.00 N ATOM 303 CA GLY A 20 -2.818 -5.358 3.787 1.00 0.00 C ATOM 304 C GLY A 20 -1.554 -4.654 3.298 1.00 0.00 C ATOM 305 O GLY A 20 -1.429 -3.436 3.424 1.00 0.00 O ATOM 0 H GLY A 20 -3.539 -7.300 3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.641 -4.644 3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.665 -5.709 4.808 1.00 0.00 H new ATOM 309 N LEU A 21 -0.613 -5.416 2.755 1.00 0.00 N ATOM 310 CA LEU A 21 0.634 -4.828 2.272 1.00 0.00 C ATOM 311 C LEU A 21 0.360 -3.757 1.221 1.00 0.00 C ATOM 312 O LEU A 21 0.865 -2.636 1.316 1.00 0.00 O ATOM 313 CB LEU A 21 1.531 -5.915 1.676 1.00 0.00 C ATOM 314 CG LEU A 21 2.696 -6.198 2.627 1.00 0.00 C ATOM 315 CD1 LEU A 21 2.150 -6.658 3.979 1.00 0.00 C ATOM 316 CD2 LEU A 21 3.585 -7.296 2.036 1.00 0.00 C ATOM 0 H LEU A 21 -0.685 -6.427 2.638 1.00 0.00 H new ATOM 0 HA LEU A 21 1.140 -4.363 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.955 -6.825 1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.910 -5.596 0.705 1.00 0.00 H new ATOM 0 HG LEU A 21 3.283 -5.289 2.761 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.979 -6.860 4.657 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.518 -5.877 4.401 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.563 -7.566 3.844 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.414 -7.497 2.714 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.999 -8.205 1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.975 -6.969 1.072 1.00 0.00 H new ATOM 328 N VAL A 22 -0.432 -4.106 0.216 1.00 0.00 N ATOM 329 CA VAL A 22 -0.750 -3.164 -0.849 1.00 0.00 C ATOM 330 C VAL A 22 -1.607 -2.011 -0.332 1.00 0.00 C ATOM 331 O VAL A 22 -1.304 -0.846 -0.582 1.00 0.00 O ATOM 332 CB VAL A 22 -1.490 -3.884 -1.976 1.00 0.00 C ATOM 333 CG1 VAL A 22 -1.953 -2.863 -3.017 1.00 0.00 C ATOM 334 CG2 VAL A 22 -0.551 -4.896 -2.639 1.00 0.00 C ATOM 0 H VAL A 22 -0.863 -5.025 0.116 1.00 0.00 H new ATOM 0 HA VAL A 22 0.187 -2.753 -1.225 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.356 -4.404 -1.566 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.481 -3.377 -3.821 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.621 -2.142 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.087 -2.342 -3.426 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.079 -5.410 -3.443 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.315 -4.375 -3.048 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.220 -5.624 -1.899 1.00 0.00 H new ATOM 344 N ILE A 23 -2.676 -2.342 0.387 1.00 0.00 N ATOM 345 CA ILE A 23 -3.572 -1.320 0.922 1.00 0.00 C ATOM 346 C ILE A 23 -2.808 -0.331 1.797 1.00 0.00 C ATOM 347 O ILE A 23 -2.971 0.883 1.662 1.00 0.00 O ATOM 348 CB ILE A 23 -4.688 -1.978 1.738 1.00 0.00 C ATOM 349 CG1 ILE A 23 -5.220 -3.205 0.989 1.00 0.00 C ATOM 350 CG2 ILE A 23 -5.830 -0.981 1.945 1.00 0.00 C ATOM 351 CD1 ILE A 23 -5.522 -2.835 -0.465 1.00 0.00 C ATOM 0 H ILE A 23 -2.942 -3.301 0.611 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.008 -0.776 0.084 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.290 -2.285 2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.486 -4.010 1.024 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.123 -3.575 1.475 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.623 -1.452 2.526 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.458 -0.107 2.480 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.224 -0.673 0.977 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.900 -3.711 -0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.272 -2.044 -0.491 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.610 -2.486 -0.949 1.00 0.00 H new ATOM 363 N ALA A 24 -1.965 -0.848 2.683 1.00 0.00 N ATOM 364 CA ALA A 24 -1.182 0.019 3.553 1.00 0.00 C ATOM 365 C ALA A 24 -0.340 0.967 2.712 1.00 0.00 C ATOM 366 O ALA A 24 -0.165 2.135 3.056 1.00 0.00 O ATOM 367 CB ALA A 24 -0.268 -0.815 4.451 1.00 0.00 C ATOM 0 H ALA A 24 -1.808 -1.847 2.817 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.864 0.595 4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.311 -0.154 5.096 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.872 -1.483 5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.410 -1.404 3.833 1.00 0.00 H new ATOM 373 N GLY A 25 0.178 0.451 1.605 1.00 0.00 N ATOM 374 CA GLY A 25 1.003 1.255 0.714 1.00 0.00 C ATOM 375 C GLY A 25 0.243 2.472 0.195 1.00 0.00 C ATOM 376 O GLY A 25 0.797 3.567 0.119 1.00 0.00 O ATOM 0 H GLY A 25 0.043 -0.514 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.899 1.582 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.333 0.645 -0.127 1.00 0.00 H new ATOM 380 N ILE A 26 -1.021 2.281 -0.173 1.00 0.00 N ATOM 381 CA ILE A 26 -1.817 3.388 -0.697 1.00 0.00 C ATOM 382 C ILE A 26 -2.033 4.470 0.358 1.00 0.00 C ATOM 383 O ILE A 26 -1.912 5.655 0.063 1.00 0.00 O ATOM 384 CB ILE A 26 -3.183 2.885 -1.184 1.00 0.00 C ATOM 385 CG1 ILE A 26 -3.010 1.653 -2.082 1.00 0.00 C ATOM 386 CG2 ILE A 26 -3.884 3.992 -1.976 1.00 0.00 C ATOM 387 CD1 ILE A 26 -1.967 1.925 -3.171 1.00 0.00 C ATOM 0 H ILE A 26 -1.510 1.387 -0.120 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.263 3.817 -1.532 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.784 2.611 -0.317 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.702 0.798 -1.481 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.964 1.393 -2.541 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.854 3.634 -2.321 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.026 4.863 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.272 4.268 -2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.857 1.041 -3.799 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.291 2.766 -3.783 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.010 2.162 -2.707 1.00 0.00 H new ATOM 399 N LEU A 27 -2.367 4.067 1.580 1.00 0.00 N ATOM 400 CA LEU A 27 -2.614 5.042 2.644 1.00 0.00 C ATOM 401 C LEU A 27 -1.403 5.952 2.859 1.00 0.00 C ATOM 402 O LEU A 27 -1.543 7.167 2.959 1.00 0.00 O ATOM 403 CB LEU A 27 -2.952 4.315 3.950 1.00 0.00 C ATOM 404 CG LEU A 27 -3.483 5.317 4.988 1.00 0.00 C ATOM 405 CD1 LEU A 27 -4.838 5.893 4.550 1.00 0.00 C ATOM 406 CD2 LEU A 27 -3.648 4.608 6.333 1.00 0.00 C ATOM 0 H LEU A 27 -2.472 3.091 1.858 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.457 5.663 2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.698 3.543 3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.065 3.814 4.337 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.770 6.136 5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.193 6.599 5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.724 6.406 3.595 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.560 5.084 4.443 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.024 5.314 7.073 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -4.354 3.784 6.226 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.684 4.219 6.660 1.00 0.00 H new ATOM 418 N PHE A 28 -0.224 5.350 2.943 1.00 0.00 N ATOM 419 CA PHE A 28 1.013 6.094 3.150 1.00 0.00 C ATOM 420 C PHE A 28 1.407 6.877 1.899 1.00 0.00 C ATOM 421 O PHE A 28 1.918 7.988 1.998 1.00 0.00 O ATOM 422 CB PHE A 28 2.142 5.134 3.533 1.00 0.00 C ATOM 423 CG PHE A 28 2.119 4.904 5.025 1.00 0.00 C ATOM 424 CD1 PHE A 28 2.772 5.797 5.882 1.00 0.00 C ATOM 425 CD2 PHE A 28 1.445 3.796 5.553 1.00 0.00 C ATOM 426 CE1 PHE A 28 2.751 5.584 7.266 1.00 0.00 C ATOM 427 CE2 PHE A 28 1.425 3.582 6.936 1.00 0.00 C ATOM 428 CZ PHE A 28 2.078 4.475 7.792 1.00 0.00 C ATOM 0 H PHE A 28 -0.097 4.340 2.870 1.00 0.00 H new ATOM 0 HA PHE A 28 0.845 6.805 3.959 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.024 4.187 3.006 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.104 5.548 3.232 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.293 6.651 5.476 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.940 3.106 4.893 1.00 0.00 H new ATOM 0 HE1 PHE A 28 3.254 6.275 7.927 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.905 2.727 7.342 1.00 0.00 H new ATOM 0 HZ PHE A 28 2.063 4.309 8.859 1.00 0.00 H new ATOM 438 N ILE A 29 1.166 6.297 0.727 1.00 0.00 N ATOM 439 CA ILE A 29 1.501 6.973 -0.527 1.00 0.00 C ATOM 440 C ILE A 29 0.637 8.212 -0.662 1.00 0.00 C ATOM 441 O ILE A 29 1.130 9.305 -0.933 1.00 0.00 O ATOM 442 CB ILE A 29 1.274 6.048 -1.722 1.00 0.00 C ATOM 443 CG1 ILE A 29 2.438 5.060 -1.833 1.00 0.00 C ATOM 444 CG2 ILE A 29 1.198 6.884 -3.001 1.00 0.00 C ATOM 445 CD1 ILE A 29 2.060 3.936 -2.799 1.00 0.00 C ATOM 0 H ILE A 29 0.746 5.374 0.617 1.00 0.00 H new ATOM 0 HA ILE A 29 2.555 7.251 -0.511 1.00 0.00 H new ATOM 0 HB ILE A 29 0.342 5.499 -1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.332 5.573 -2.187 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.674 4.647 -0.852 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.036 6.227 -3.856 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.372 7.591 -2.925 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.132 7.430 -3.135 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.888 3.231 -2.879 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.177 3.417 -2.426 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.845 4.357 -3.781 1.00 0.00 H new ATOM 457 N LEU A 30 -0.648 8.039 -0.391 1.00 0.00 N ATOM 458 CA LEU A 30 -1.574 9.138 -0.396 1.00 0.00 C ATOM 459 C LEU A 30 -1.119 10.026 0.725 1.00 0.00 C ATOM 460 O LEU A 30 -1.211 11.245 0.672 1.00 0.00 O ATOM 461 CB LEU A 30 -3.005 8.646 -0.149 1.00 0.00 C ATOM 462 CG LEU A 30 -4.002 9.488 -0.949 1.00 0.00 C ATOM 463 CD1 LEU A 30 -4.028 9.005 -2.401 1.00 0.00 C ATOM 464 CD2 LEU A 30 -5.399 9.332 -0.342 1.00 0.00 C ATOM 0 H LEU A 30 -1.066 7.137 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.589 9.657 -1.354 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.091 7.598 -0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.239 8.706 0.914 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.701 10.535 -0.917 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.738 9.604 -2.971 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.034 9.108 -2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.331 7.958 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.111 9.931 -0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.696 8.284 -0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.385 9.670 0.694 1.00 0.00 H new ATOM 476 N GLY A 31 -0.617 9.357 1.756 1.00 0.00 N ATOM 477 CA GLY A 31 -0.121 10.055 2.937 1.00 0.00 C ATOM 478 C GLY A 31 0.972 11.062 2.567 1.00 0.00 C ATOM 479 O GLY A 31 0.921 12.222 2.976 1.00 0.00 O ATOM 0 H GLY A 31 -0.543 8.341 1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.944 10.573 3.429 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.274 9.332 3.651 1.00 0.00 H new ATOM 483 N ILE A 32 1.963 10.609 1.801 1.00 0.00 N ATOM 484 CA ILE A 32 3.069 11.475 1.395 1.00 0.00 C ATOM 485 C ILE A 32 2.612 12.526 0.387 1.00 0.00 C ATOM 486 O ILE A 32 2.957 13.700 0.506 1.00 0.00 O ATOM 487 CB ILE A 32 4.185 10.634 0.775 1.00 0.00 C ATOM 488 CG1 ILE A 32 4.730 9.659 1.819 1.00 0.00 C ATOM 489 CG2 ILE A 32 5.310 11.554 0.297 1.00 0.00 C ATOM 490 CD1 ILE A 32 5.535 8.562 1.121 1.00 0.00 C ATOM 0 H ILE A 32 2.023 9.653 1.451 1.00 0.00 H new ATOM 0 HA ILE A 32 3.437 11.987 2.284 1.00 0.00 H new ATOM 0 HB ILE A 32 3.790 10.073 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.360 10.189 2.533 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.909 9.218 2.384 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.106 10.955 -0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.921 12.248 -0.448 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.705 12.115 1.144 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.924 7.867 1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.891 8.025 0.424 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.365 9.011 0.575 1.00 0.00 H new ATOM 502 N LEU A 33 1.832 12.103 -0.603 1.00 0.00 N ATOM 503 CA LEU A 33 1.343 13.034 -1.614 1.00 0.00 C ATOM 504 C LEU A 33 0.486 14.107 -0.958 1.00 0.00 C ATOM 505 O LEU A 33 0.637 15.296 -1.233 1.00 0.00 O ATOM 506 CB LEU A 33 0.517 12.282 -2.662 1.00 0.00 C ATOM 507 CG LEU A 33 1.413 11.293 -3.423 1.00 0.00 C ATOM 508 CD1 LEU A 33 0.555 10.455 -4.371 1.00 0.00 C ATOM 509 CD2 LEU A 33 2.476 12.046 -4.236 1.00 0.00 C ATOM 0 H LEU A 33 1.529 11.137 -0.726 1.00 0.00 H new ATOM 0 HA LEU A 33 2.196 13.505 -2.103 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.300 11.747 -2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.067 12.989 -3.359 1.00 0.00 H new ATOM 0 HG LEU A 33 1.912 10.646 -2.701 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.190 9.753 -4.912 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.189 9.903 -3.797 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.052 11.111 -5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.102 11.330 -4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.986 12.704 -4.954 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.096 12.639 -3.564 1.00 0.00 H new ATOM 521 N ILE A 34 -0.412 13.667 -0.088 1.00 0.00 N ATOM 522 CA ILE A 34 -1.305 14.591 0.616 1.00 0.00 C ATOM 523 C ILE A 34 -0.519 15.598 1.451 1.00 0.00 C ATOM 524 O ILE A 34 -0.812 16.794 1.432 1.00 0.00 O ATOM 525 CB ILE A 34 -2.241 13.822 1.551 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.346 13.148 0.739 1.00 0.00 C ATOM 527 CG2 ILE A 34 -2.866 14.794 2.552 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.049 12.110 1.616 1.00 0.00 C ATOM 0 H ILE A 34 -0.545 12.684 0.150 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.880 15.121 -0.143 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.672 13.060 2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.062 13.891 0.389 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.925 12.670 -0.145 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.534 14.249 3.220 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.079 15.271 3.136 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.432 15.555 2.015 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.839 11.625 1.043 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.327 11.362 1.944 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.482 12.603 2.486 1.00 0.00 H new ATOM 540 N VAL A 35 0.469 15.111 2.198 1.00 0.00 N ATOM 541 CA VAL A 35 1.269 15.988 3.048 1.00 0.00 C ATOM 542 C VAL A 35 1.913 17.102 2.226 1.00 0.00 C ATOM 543 O VAL A 35 1.783 18.281 2.554 1.00 0.00 O ATOM 544 CB VAL A 35 2.361 15.182 3.754 1.00 0.00 C ATOM 545 CG1 VAL A 35 3.327 16.139 4.453 1.00 0.00 C ATOM 546 CG2 VAL A 35 1.721 14.259 4.795 1.00 0.00 C ATOM 0 H VAL A 35 0.732 14.126 2.232 1.00 0.00 H new ATOM 0 HA VAL A 35 0.608 16.436 3.790 1.00 0.00 H new ATOM 0 HB VAL A 35 2.904 14.585 3.021 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.106 15.566 4.957 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.782 16.800 3.715 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.783 16.734 5.186 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.498 13.684 5.299 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.180 14.857 5.528 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.029 13.578 4.300 1.00 0.00 H new ATOM 556 N LEU A 36 2.605 16.722 1.158 1.00 0.00 N ATOM 557 CA LEU A 36 3.260 17.702 0.299 1.00 0.00 C ATOM 558 C LEU A 36 2.223 18.570 -0.411 1.00 0.00 C ATOM 559 O LEU A 36 2.454 19.753 -0.659 1.00 0.00 O ATOM 560 CB LEU A 36 4.137 16.987 -0.734 1.00 0.00 C ATOM 561 CG LEU A 36 5.147 16.081 -0.020 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.979 15.324 -1.056 1.00 0.00 C ATOM 563 CD2 LEU A 36 6.080 16.921 0.858 1.00 0.00 C ATOM 0 H LEU A 36 2.727 15.752 0.868 1.00 0.00 H new ATOM 0 HA LEU A 36 3.886 18.344 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.515 16.395 -1.405 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.662 17.719 -1.348 1.00 0.00 H new ATOM 0 HG LEU A 36 4.604 15.373 0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.696 14.681 -0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.321 14.715 -1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.513 16.036 -1.685 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.793 16.267 1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.619 17.636 0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.493 17.458 1.603 1.00 0.00 H new ATOM 575 N SER A 37 1.081 17.972 -0.739 1.00 0.00 N ATOM 576 CA SER A 37 0.014 18.696 -1.424 1.00 0.00 C ATOM 577 C SER A 37 -0.505 19.852 -0.574 1.00 0.00 C ATOM 578 O SER A 37 -0.879 20.898 -1.101 1.00 0.00 O ATOM 579 CB SER A 37 -1.141 17.749 -1.746 1.00 0.00 C ATOM 580 OG SER A 37 -0.677 16.714 -2.600 1.00 0.00 O ATOM 0 H SER A 37 0.871 16.993 -0.543 1.00 0.00 H new ATOM 0 HA SER A 37 0.428 19.101 -2.347 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.545 17.324 -0.827 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.952 18.296 -2.227 1.00 0.00 H new ATOM 0 HG SER A 37 0.136 16.318 -2.222 1.00 0.00 H new ATOM 586 N ARG A 38 -0.541 19.657 0.740 1.00 0.00 N ATOM 587 CA ARG A 38 -1.037 20.695 1.638 1.00 0.00 C ATOM 588 C ARG A 38 -0.249 21.986 1.453 1.00 0.00 C ATOM 589 O ARG A 38 -0.788 23.081 1.613 1.00 0.00 O ATOM 590 CB ARG A 38 -0.921 20.231 3.092 1.00 0.00 C ATOM 591 CG ARG A 38 -1.870 19.056 3.330 1.00 0.00 C ATOM 592 CD ARG A 38 -2.985 19.486 4.285 1.00 0.00 C ATOM 593 NE ARG A 38 -3.913 18.383 4.508 1.00 0.00 N ATOM 594 CZ ARG A 38 -4.927 18.501 5.359 1.00 0.00 C ATOM 595 NH1 ARG A 38 -5.104 19.616 6.013 1.00 0.00 N ATOM 596 NH2 ARG A 38 -5.746 17.500 5.540 1.00 0.00 N ATOM 0 H ARG A 38 -0.237 18.801 1.203 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.084 20.883 1.399 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.105 19.933 3.309 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.165 21.051 3.767 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.296 18.721 2.384 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.323 18.212 3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.556 19.807 5.234 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.519 20.341 3.870 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.782 17.507 4.003 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.464 20.398 5.871 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.882 19.706 6.666 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.607 16.629 5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.524 17.590 6.193 1.00 0.00 H new ATOM 610 N ARG A 39 1.025 21.853 1.111 1.00 0.00 N ATOM 611 CA ARG A 39 1.874 23.019 0.902 1.00 0.00 C ATOM 612 C ARG A 39 1.420 23.802 -0.328 1.00 0.00 C ATOM 613 O ARG A 39 1.556 25.023 -0.381 1.00 0.00 O ATOM 614 CB ARG A 39 3.331 22.576 0.729 1.00 0.00 C ATOM 615 CG ARG A 39 3.800 21.877 2.007 1.00 0.00 C ATOM 616 CD ARG A 39 5.204 21.303 1.806 1.00 0.00 C ATOM 617 NE ARG A 39 6.205 22.366 1.864 1.00 0.00 N ATOM 618 CZ ARG A 39 6.619 23.002 0.768 1.00 0.00 C ATOM 619 NH1 ARG A 39 6.113 22.710 -0.400 1.00 0.00 N ATOM 620 NH2 ARG A 39 7.532 23.930 0.864 1.00 0.00 N ATOM 0 H ARG A 39 1.491 20.956 0.973 1.00 0.00 H new ATOM 0 HA ARG A 39 1.794 23.668 1.774 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.420 21.901 -0.122 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.963 23.439 0.519 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.803 22.583 2.837 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.106 21.078 2.270 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.412 20.558 2.574 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.261 20.794 0.844 1.00 0.00 H new ATOM 0 HE ARG A 39 6.598 22.629 2.768 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.395 21.990 -0.479 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.436 23.202 -1.233 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.926 24.166 1.775 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.852 24.419 0.028 1.00 0.00 H new ATOM 634 N CYS A 40 0.883 23.093 -1.314 1.00 0.00 N ATOM 635 CA CYS A 40 0.420 23.734 -2.542 1.00 0.00 C ATOM 636 C CYS A 40 -0.638 24.800 -2.253 1.00 0.00 C ATOM 637 O CYS A 40 -0.660 25.851 -2.895 1.00 0.00 O ATOM 638 CB CYS A 40 -0.159 22.683 -3.492 1.00 0.00 C ATOM 639 SG CYS A 40 -1.904 22.399 -3.098 1.00 0.00 S ATOM 0 H CYS A 40 0.757 22.081 -1.289 1.00 0.00 H new ATOM 0 HA CYS A 40 1.277 24.222 -3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.059 23.018 -4.524 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.400 21.751 -3.403 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.994 21.604 -2.073 1.00 0.00 H new ATOM 645 N ARG A 41 -1.515 24.526 -1.292 1.00 0.00 N ATOM 646 CA ARG A 41 -2.573 25.471 -0.941 1.00 0.00 C ATOM 647 C ARG A 41 -1.994 26.775 -0.396 1.00 0.00 C ATOM 648 O ARG A 41 -2.450 27.861 -0.753 1.00 0.00 O ATOM 649 CB ARG A 41 -3.502 24.853 0.105 1.00 0.00 C ATOM 650 CG ARG A 41 -4.713 25.764 0.314 1.00 0.00 C ATOM 651 CD ARG A 41 -5.642 25.147 1.359 1.00 0.00 C ATOM 652 NE ARG A 41 -5.104 25.358 2.698 1.00 0.00 N ATOM 653 CZ ARG A 41 -5.867 25.207 3.775 1.00 0.00 C ATOM 654 NH1 ARG A 41 -7.119 24.862 3.644 1.00 0.00 N ATOM 655 NH2 ARG A 41 -5.364 25.406 4.963 1.00 0.00 N ATOM 0 H ARG A 41 -1.516 23.665 -0.745 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.135 25.694 -1.848 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.828 23.866 -0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.969 24.718 1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.386 26.751 0.640 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.246 25.899 -0.627 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.634 25.593 1.283 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.757 24.080 1.169 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.126 25.626 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.511 24.708 2.715 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.705 24.746 4.471 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.386 25.677 5.064 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.949 25.290 5.790 1.00 0.00 H new ATOM 669 N CYS A 42 -1.001 26.660 0.477 1.00 0.00 N ATOM 670 CA CYS A 42 -0.381 27.840 1.074 1.00 0.00 C ATOM 671 C CYS A 42 0.538 28.545 0.081 1.00 0.00 C ATOM 672 O CYS A 42 0.600 29.774 0.043 1.00 0.00 O ATOM 673 CB CYS A 42 0.424 27.435 2.311 1.00 0.00 C ATOM 674 SG CYS A 42 -0.693 27.224 3.721 1.00 0.00 S ATOM 0 H CYS A 42 -0.609 25.771 0.786 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.176 28.530 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.963 26.507 2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.171 28.196 2.537 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.007 26.878 4.770 1.00 0.00 H new ATOM 680 N LYS A 43 1.261 27.762 -0.708 1.00 0.00 N ATOM 681 CA LYS A 43 2.190 28.321 -1.687 1.00 0.00 C ATOM 682 C LYS A 43 1.457 28.945 -2.873 1.00 0.00 C ATOM 683 O LYS A 43 2.014 29.787 -3.576 1.00 0.00 O ATOM 684 CB LYS A 43 3.114 27.218 -2.213 1.00 0.00 C ATOM 685 CG LYS A 43 4.106 26.779 -1.128 1.00 0.00 C ATOM 686 CD LYS A 43 5.207 25.919 -1.760 1.00 0.00 C ATOM 687 CE LYS A 43 4.580 24.788 -2.579 1.00 0.00 C ATOM 688 NZ LYS A 43 5.592 23.719 -2.808 1.00 0.00 N ATOM 0 H LYS A 43 1.224 26.743 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 43 2.764 29.099 -1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.520 26.363 -2.537 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.658 27.578 -3.086 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.544 27.653 -0.646 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.588 26.214 -0.353 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.840 26.535 -2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.848 25.504 -0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.717 24.380 -2.053 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.220 25.172 -3.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.828 23.675 -3.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.451 23.931 -2.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.205 22.803 -2.503 1.00 0.00 H new ATOM 702 N PHE A 44 0.224 28.513 -3.117 1.00 0.00 N ATOM 703 CA PHE A 44 -0.529 29.035 -4.253 1.00 0.00 C ATOM 704 C PHE A 44 -0.891 30.507 -4.077 1.00 0.00 C ATOM 705 O PHE A 44 -0.667 31.300 -4.990 1.00 0.00 O ATOM 706 CB PHE A 44 -1.806 28.223 -4.451 1.00 0.00 C ATOM 707 CG PHE A 44 -2.722 28.966 -5.392 1.00 0.00 C ATOM 708 CD1 PHE A 44 -2.506 28.904 -6.774 1.00 0.00 C ATOM 709 CD2 PHE A 44 -3.781 29.721 -4.881 1.00 0.00 C ATOM 710 CE1 PHE A 44 -3.354 29.597 -7.645 1.00 0.00 C ATOM 711 CE2 PHE A 44 -4.630 30.415 -5.751 1.00 0.00 C ATOM 712 CZ PHE A 44 -4.416 30.353 -7.134 1.00 0.00 C ATOM 0 H PHE A 44 -0.268 27.817 -2.556 1.00 0.00 H new ATOM 0 HA PHE A 44 0.112 28.949 -5.130 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.567 27.240 -4.857 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.301 28.061 -3.494 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.686 28.322 -7.167 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.944 29.769 -3.815 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.189 29.549 -8.711 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -5.449 30.998 -5.356 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.070 30.888 -7.806 1.00 0.00 H new ATOM 722 N ASN A 45 -1.440 30.857 -2.905 1.00 0.00 N ATOM 723 CA ASN A 45 -1.837 32.245 -2.603 1.00 0.00 C ATOM 724 C ASN A 45 -2.933 32.257 -1.529 1.00 0.00 C ATOM 725 O ASN A 45 -3.341 33.314 -1.045 1.00 0.00 O ATOM 726 CB ASN A 45 -2.342 32.959 -3.875 1.00 0.00 C ATOM 727 CG ASN A 45 -3.335 34.065 -3.536 1.00 0.00 C ATOM 728 OD1 ASN A 45 -2.938 35.213 -3.329 1.00 0.00 O ATOM 729 ND2 ASN A 45 -4.607 33.791 -3.468 1.00 0.00 N ATOM 0 H ASN A 45 -1.621 30.198 -2.147 1.00 0.00 H new ATOM 0 HA ASN A 45 -0.962 32.778 -2.230 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.496 33.381 -4.417 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -2.815 32.234 -4.537 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.276 34.527 -3.243 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -4.934 32.840 -3.640 1.00 0.00 H new