USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 389 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 Set 1.1: B 12 HIS :FLIP no HD1:sc= -3.57 F(o=-9.1!,f=-7.2) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.62 K(o=-7.2,f=-10!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.0344 F(o=-0.62,f=-0.034) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -2.57 F(o=-3.6!,f=-2.6) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 33:sc= 0.544 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 SER OG : rot 180:sc= 0 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN :FLIP amide:sc= -0.0314 F(o=-0.58,f=-0.031) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS :FLIP no HD1:sc= -2.59 F(o=-3.6!,f=-2.6) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 SER OG : rot 34:sc= 0.508 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.359 -2.851 2.963 1.00 0.00 N ATOM 205 CA HIS A 13 -12.526 -2.226 1.943 1.00 0.00 C ATOM 206 C HIS A 13 -11.860 -0.976 2.496 1.00 0.00 C ATOM 207 O HIS A 13 -10.786 -0.586 2.047 1.00 0.00 O ATOM 208 CB HIS A 13 -13.350 -1.858 0.712 1.00 0.00 C ATOM 209 CG HIS A 13 -14.066 -3.009 0.088 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.599 -4.305 0.122 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.228 -3.046 -0.600 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.444 -5.092 -0.520 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.442 -4.351 -0.966 1.00 0.00 N ATOM 0 HA HIS A 13 -11.762 -2.946 1.651 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.080 -1.099 0.991 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.691 -1.408 -0.031 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.869 -2.205 -0.821 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.337 -6.158 -0.657 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.243 -4.694 -1.497 1.00 0.00 H new ATOM 222 N ALA A 14 -12.508 -0.349 3.474 1.00 0.00 N ATOM 223 CA ALA A 14 -11.974 0.859 4.089 1.00 0.00 C ATOM 224 C ALA A 14 -10.730 0.532 4.897 1.00 0.00 C ATOM 225 O ALA A 14 -9.663 1.099 4.669 1.00 0.00 O ATOM 226 CB ALA A 14 -13.026 1.519 4.968 1.00 0.00 C ATOM 0 H ALA A 14 -13.402 -0.658 3.856 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.700 1.560 3.300 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.610 2.420 5.419 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.892 1.784 4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.330 0.827 5.753 1.00 0.00 H new ATOM 232 N LYS A 15 -10.868 -0.403 5.829 1.00 0.00 N ATOM 233 CA LYS A 15 -9.740 -0.820 6.649 1.00 0.00 C ATOM 234 C LYS A 15 -8.650 -1.433 5.774 1.00 0.00 C ATOM 235 O LYS A 15 -7.493 -1.530 6.183 1.00 0.00 O ATOM 236 CB LYS A 15 -10.193 -1.826 7.709 1.00 0.00 C ATOM 237 CG LYS A 15 -9.898 -1.384 9.133 1.00 0.00 C ATOM 238 CD LYS A 15 -10.940 -1.909 10.107 1.00 0.00 C ATOM 239 CE LYS A 15 -10.914 -1.141 11.418 1.00 0.00 C ATOM 240 NZ LYS A 15 -11.498 -1.931 12.537 1.00 0.00 N ATOM 0 H LYS A 15 -11.744 -0.883 6.034 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.335 0.057 7.153 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.265 -1.994 7.604 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.702 -2.781 7.525 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.911 -1.740 9.428 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.872 -0.295 9.179 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.930 -1.832 9.658 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.759 -2.966 10.300 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.886 -0.873 11.661 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.468 -0.209 11.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.461 -1.372 13.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.487 -2.166 12.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.954 -2.808 12.663 1.00 0.00 H new ATOM 254 N GLU A 16 -9.029 -1.846 4.563 1.00 0.00 N ATOM 255 CA GLU A 16 -8.087 -2.448 3.631 1.00 0.00 C ATOM 256 C GLU A 16 -7.248 -1.381 2.935 1.00 0.00 C ATOM 257 O GLU A 16 -6.060 -1.583 2.694 1.00 0.00 O ATOM 258 CB GLU A 16 -8.832 -3.287 2.590 1.00 0.00 C ATOM 259 CG GLU A 16 -9.259 -4.652 3.103 1.00 0.00 C ATOM 260 CD GLU A 16 -8.105 -5.631 3.187 1.00 0.00 C ATOM 261 OE1 GLU A 16 -7.315 -5.535 4.150 1.00 0.00 O ATOM 262 OE2 GLU A 16 -7.991 -6.492 2.290 1.00 0.00 O ATOM 0 H GLU A 16 -9.983 -1.772 4.209 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.418 -3.095 4.199 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.715 -2.740 2.259 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.193 -3.420 1.717 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.709 -4.541 4.090 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.028 -5.058 2.446 1.00 0.00 H new ATOM 269 N ILE A 17 -7.865 -0.247 2.608 1.00 0.00 N ATOM 270 CA ILE A 17 -7.146 0.832 1.940 1.00 0.00 C ATOM 271 C ILE A 17 -6.205 1.548 2.909 1.00 0.00 C ATOM 272 O ILE A 17 -5.120 1.989 2.527 1.00 0.00 O ATOM 273 CB ILE A 17 -8.124 1.841 1.285 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.669 2.853 2.303 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.272 1.098 0.628 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.920 4.169 2.307 1.00 0.00 C ATOM 0 H ILE A 17 -8.849 -0.054 2.793 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.545 0.384 1.149 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.568 2.398 0.531 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.720 3.043 2.087 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.622 2.415 3.300 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.954 1.814 0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.881 0.429 -0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.807 0.517 1.379 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.359 4.835 3.050 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.873 3.991 2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.988 4.629 1.321 1.00 0.00 H new ATOM 288 N GLU A 18 -6.627 1.654 4.165 1.00 0.00 N ATOM 289 CA GLU A 18 -5.822 2.309 5.188 1.00 0.00 C ATOM 290 C GLU A 18 -4.691 1.396 5.649 1.00 0.00 C ATOM 291 O GLU A 18 -3.587 1.857 5.941 1.00 0.00 O ATOM 292 CB GLU A 18 -6.695 2.703 6.381 1.00 0.00 C ATOM 293 CG GLU A 18 -6.313 4.037 7.001 1.00 0.00 C ATOM 294 CD GLU A 18 -7.517 4.828 7.472 1.00 0.00 C ATOM 295 OE1 GLU A 18 -8.304 5.279 6.612 1.00 0.00 O ATOM 296 OE2 GLU A 18 -7.673 4.997 8.699 1.00 0.00 O ATOM 0 H GLU A 18 -7.522 1.295 4.498 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.387 3.210 4.755 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.736 2.746 6.060 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.628 1.926 7.142 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.645 3.863 7.844 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.758 4.627 6.271 1.00 0.00 H new ATOM 303 N ARG A 19 -4.973 0.099 5.710 1.00 0.00 N ATOM 304 CA ARG A 19 -3.977 -0.878 6.131 1.00 0.00 C ATOM 305 C ARG A 19 -2.925 -1.074 5.046 1.00 0.00 C ATOM 306 O ARG A 19 -1.756 -1.325 5.339 1.00 0.00 O ATOM 307 CB ARG A 19 -4.647 -2.214 6.458 1.00 0.00 C ATOM 308 CG ARG A 19 -3.710 -3.222 7.102 1.00 0.00 C ATOM 309 CD ARG A 19 -4.477 -4.387 7.708 1.00 0.00 C ATOM 310 NE ARG A 19 -5.178 -4.004 8.931 1.00 0.00 N ATOM 311 CZ ARG A 19 -5.732 -4.877 9.766 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.666 -6.176 9.509 1.00 0.00 N ATOM 313 NH2 ARG A 19 -6.353 -4.451 10.857 1.00 0.00 N ATOM 0 H ARG A 19 -5.882 -0.299 5.474 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.486 -0.500 7.028 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.489 -2.035 7.126 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.053 -2.642 5.541 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.008 -3.596 6.357 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.121 -2.730 7.876 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.196 -4.765 6.981 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.786 -5.202 7.926 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.246 -3.012 9.157 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.190 -6.506 8.670 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.092 -6.845 10.151 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.406 -3.452 11.056 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.778 -5.122 11.497 1.00 0.00 H new ATOM 327 N LEU A 20 -3.345 -0.949 3.792 1.00 0.00 N ATOM 328 CA LEU A 20 -2.435 -1.105 2.668 1.00 0.00 C ATOM 329 C LEU A 20 -1.475 0.075 2.598 1.00 0.00 C ATOM 330 O LEU A 20 -0.285 -0.093 2.333 1.00 0.00 O ATOM 331 CB LEU A 20 -3.218 -1.226 1.360 1.00 0.00 C ATOM 332 CG LEU A 20 -3.994 -2.533 1.189 1.00 0.00 C ATOM 333 CD1 LEU A 20 -5.191 -2.327 0.274 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.085 -3.623 0.643 1.00 0.00 C ATOM 0 H LEU A 20 -4.309 -0.740 3.530 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.858 -2.018 2.814 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.919 -0.394 1.296 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.523 -1.122 0.527 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.360 -2.847 2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.731 -3.267 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.854 -1.576 0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.848 -1.989 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.653 -4.546 0.527 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.690 -3.316 -0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.260 -3.789 1.335 1.00 0.00 H new ATOM 346 N GLN A 21 -2.002 1.271 2.845 1.00 0.00 N ATOM 347 CA GLN A 21 -1.191 2.482 2.819 1.00 0.00 C ATOM 348 C GLN A 21 -0.108 2.427 3.890 1.00 0.00 C ATOM 349 O GLN A 21 1.041 2.796 3.647 1.00 0.00 O ATOM 350 CB GLN A 21 -2.071 3.716 3.028 1.00 0.00 C ATOM 351 CG GLN A 21 -1.663 4.905 2.175 1.00 0.00 C ATOM 352 CD GLN A 21 -0.589 5.752 2.829 1.00 0.00 C ATOM 353 OE1 GLN A 21 0.663 5.336 2.684 1.00 0.00 O flip ATOM 354 NE2 GLN A 21 -0.882 6.769 3.459 1.00 0.00 N flip ATOM 0 H GLN A 21 -2.986 1.426 3.065 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.711 2.551 1.843 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.106 3.456 2.804 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.035 4.004 4.079 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.302 4.548 1.210 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.539 5.524 1.978 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.858 7.052 3.545 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -0.148 7.328 3.894 1.00 0.00 H new ATOM 363 N LYS A 22 -0.480 1.958 5.077 1.00 0.00 N ATOM 364 CA LYS A 22 0.464 1.851 6.182 1.00 0.00 C ATOM 365 C LYS A 22 1.573 0.860 5.847 1.00 0.00 C ATOM 366 O LYS A 22 2.729 1.056 6.222 1.00 0.00 O ATOM 367 CB LYS A 22 -0.259 1.414 7.459 1.00 0.00 C ATOM 368 CG LYS A 22 -1.078 2.521 8.102 1.00 0.00 C ATOM 369 CD LYS A 22 -1.877 2.005 9.287 1.00 0.00 C ATOM 370 CE LYS A 22 -3.346 1.828 8.935 1.00 0.00 C ATOM 371 NZ LYS A 22 -4.238 2.217 10.061 1.00 0.00 N ATOM 0 H LYS A 22 -1.426 1.647 5.297 1.00 0.00 H new ATOM 0 HA LYS A 22 0.911 2.832 6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.916 0.576 7.226 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.477 1.053 8.178 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.415 3.322 8.430 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.756 2.950 7.364 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.464 1.052 9.618 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.783 2.700 10.121 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.584 2.431 8.058 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.532 0.788 8.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.230 2.082 9.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.029 1.625 10.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.079 3.217 10.300 1.00 0.00 H new ATOM 385 N GLU A 23 1.212 -0.204 5.137 1.00 0.00 N ATOM 386 CA GLU A 23 2.177 -1.226 4.749 1.00 0.00 C ATOM 387 C GLU A 23 3.203 -0.666 3.769 1.00 0.00 C ATOM 388 O GLU A 23 4.392 -0.982 3.849 1.00 0.00 O ATOM 389 CB GLU A 23 1.458 -2.423 4.123 1.00 0.00 C ATOM 390 CG GLU A 23 1.782 -3.747 4.797 1.00 0.00 C ATOM 391 CD GLU A 23 0.912 -4.883 4.295 1.00 0.00 C ATOM 392 OE1 GLU A 23 -0.103 -4.603 3.623 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.246 -6.055 4.574 1.00 0.00 O ATOM 0 H GLU A 23 0.259 -0.381 4.819 1.00 0.00 H new ATOM 0 HA GLU A 23 2.702 -1.553 5.647 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.382 -2.255 4.169 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.726 -2.486 3.068 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.830 -3.992 4.624 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.653 -3.644 5.874 1.00 0.00 H new ATOM 400 N ILE A 24 2.741 0.173 2.846 1.00 0.00 N ATOM 401 CA ILE A 24 3.634 0.773 1.859 1.00 0.00 C ATOM 402 C ILE A 24 4.684 1.637 2.558 1.00 0.00 C ATOM 403 O ILE A 24 5.857 1.639 2.183 1.00 0.00 O ATOM 404 CB ILE A 24 2.861 1.593 0.773 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.745 3.082 1.132 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.475 1.010 0.538 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.957 3.889 0.720 1.00 0.00 C ATOM 0 H ILE A 24 1.763 0.451 2.761 1.00 0.00 H new ATOM 0 HA ILE A 24 4.136 -0.039 1.333 1.00 0.00 H new ATOM 0 HB ILE A 24 3.445 1.519 -0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.859 3.497 0.652 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.600 3.180 2.208 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.957 1.597 -0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.567 -0.022 0.199 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.907 1.037 1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.812 4.932 1.002 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.842 3.497 1.221 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.090 3.820 -0.360 1.00 0.00 H new ATOM 419 N GLU A 25 4.246 2.365 3.583 1.00 0.00 N ATOM 420 CA GLU A 25 5.139 3.227 4.347 1.00 0.00 C ATOM 421 C GLU A 25 6.237 2.403 5.005 1.00 0.00 C ATOM 422 O GLU A 25 7.403 2.797 5.016 1.00 0.00 O ATOM 423 CB GLU A 25 4.355 4.000 5.408 1.00 0.00 C ATOM 424 CG GLU A 25 4.967 5.347 5.757 1.00 0.00 C ATOM 425 CD GLU A 25 4.031 6.222 6.566 1.00 0.00 C ATOM 426 OE1 GLU A 25 3.973 6.047 7.802 1.00 0.00 O ATOM 427 OE2 GLU A 25 3.354 7.083 5.964 1.00 0.00 O ATOM 0 H GLU A 25 3.277 2.374 3.902 1.00 0.00 H new ATOM 0 HA GLU A 25 5.599 3.940 3.663 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.336 4.154 5.054 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.290 3.395 6.312 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.887 5.189 6.320 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.240 5.866 4.838 1.00 0.00 H new ATOM 434 N ARG A 26 5.857 1.250 5.546 1.00 0.00 N ATOM 435 CA ARG A 26 6.814 0.363 6.195 1.00 0.00 C ATOM 436 C ARG A 26 7.943 0.019 5.232 1.00 0.00 C ATOM 437 O ARG A 26 9.121 0.045 5.598 1.00 0.00 O ATOM 438 CB ARG A 26 6.121 -0.915 6.671 1.00 0.00 C ATOM 439 CG ARG A 26 6.748 -1.518 7.918 1.00 0.00 C ATOM 440 CD ARG A 26 6.262 -2.939 8.154 1.00 0.00 C ATOM 441 NE ARG A 26 7.367 -3.862 8.399 1.00 0.00 N ATOM 442 CZ ARG A 26 7.201 -5.144 8.702 1.00 0.00 C ATOM 443 NH1 ARG A 26 5.981 -5.653 8.798 1.00 0.00 N ATOM 444 NH2 ARG A 26 8.256 -5.920 8.910 1.00 0.00 N ATOM 0 H ARG A 26 4.896 0.909 5.548 1.00 0.00 H new ATOM 0 HA ARG A 26 7.231 0.875 7.062 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.072 -0.697 6.871 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.146 -1.652 5.869 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.833 -1.515 7.819 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.506 -0.901 8.783 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.582 -2.953 9.006 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.693 -3.276 7.287 1.00 0.00 H new ATOM 0 HE ARG A 26 8.319 -3.502 8.334 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.167 -5.060 8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.856 -6.638 9.031 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.197 -5.532 8.837 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.127 -6.905 9.143 1.00 0.00 H new ATOM 458 N HIS A 27 7.578 -0.283 3.990 1.00 0.00 N ATOM 459 CA HIS A 27 8.563 -0.608 2.977 1.00 0.00 C ATOM 460 C HIS A 27 9.414 0.617 2.683 1.00 0.00 C ATOM 461 O HIS A 27 10.586 0.502 2.330 1.00 0.00 O ATOM 462 CB HIS A 27 7.879 -1.094 1.698 1.00 0.00 C ATOM 463 CG HIS A 27 8.341 -2.445 1.249 1.00 0.00 C ATOM 464 ND1 HIS A 27 7.864 -3.683 1.526 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 9.422 -2.632 0.413 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 8.658 -4.583 0.859 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 9.589 -3.925 0.194 1.00 0.00 N flip ATOM 0 H HIS A 27 6.611 -0.308 3.667 1.00 0.00 H new ATOM 0 HA HIS A 27 9.201 -1.410 3.349 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.802 -1.123 1.860 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.062 -0.373 0.901 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.036 -1.845 0.001 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.540 -5.656 0.876 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.314 -4.343 -0.389 1.00 0.00 H new ATOM 476 N LYS A 28 8.809 1.792 2.837 1.00 0.00 N ATOM 477 CA LYS A 28 9.499 3.052 2.598 1.00 0.00 C ATOM 478 C LYS A 28 10.585 3.281 3.642 1.00 0.00 C ATOM 479 O LYS A 28 11.563 3.985 3.394 1.00 0.00 O ATOM 480 CB LYS A 28 8.504 4.214 2.617 1.00 0.00 C ATOM 481 CG LYS A 28 9.083 5.519 2.098 1.00 0.00 C ATOM 482 CD LYS A 28 9.300 6.520 3.222 1.00 0.00 C ATOM 483 CE LYS A 28 7.979 7.023 3.780 1.00 0.00 C ATOM 484 NZ LYS A 28 8.134 7.591 5.148 1.00 0.00 N ATOM 0 H LYS A 28 7.837 1.895 3.128 1.00 0.00 H new ATOM 0 HA LYS A 28 9.968 3.001 1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.635 3.947 2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.152 4.363 3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.031 5.323 1.596 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.410 5.946 1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.879 6.054 4.019 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.885 7.362 2.853 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.570 7.784 3.115 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.261 6.204 3.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.211 7.923 5.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.500 6.858 5.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.800 8.389 5.119 1.00 0.00 H new ATOM 498 N GLN A 29 10.405 2.679 4.814 1.00 0.00 N ATOM 499 CA GLN A 29 11.371 2.814 5.897 1.00 0.00 C ATOM 500 C GLN A 29 12.571 1.902 5.666 1.00 0.00 C ATOM 501 O GLN A 29 13.708 2.273 5.952 1.00 0.00 O ATOM 502 CB GLN A 29 10.713 2.484 7.239 1.00 0.00 C ATOM 503 CG GLN A 29 11.584 2.814 8.440 1.00 0.00 C ATOM 504 CD GLN A 29 10.850 2.648 9.755 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.861 1.573 10.354 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.206 3.715 10.212 1.00 0.00 N ATOM 0 H GLN A 29 9.600 2.094 5.037 1.00 0.00 H new ATOM 0 HA GLN A 29 11.719 3.847 5.917 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.775 3.033 7.319 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.464 1.423 7.261 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.463 2.169 8.435 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.941 3.840 8.354 1.00 0.00 H new ATOM 0 HE21 GLN A 29 10.223 4.587 9.683 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.694 3.663 11.093 1.00 0.00 H new ATOM 515 N SER A 30 12.308 0.705 5.151 1.00 0.00 N ATOM 516 CA SER A 30 13.369 -0.261 4.885 1.00 0.00 C ATOM 517 C SER A 30 14.210 0.153 3.679 1.00 0.00 C ATOM 518 O SER A 30 15.406 -0.133 3.616 1.00 0.00 O ATOM 519 CB SER A 30 12.775 -1.652 4.653 1.00 0.00 C ATOM 520 OG SER A 30 11.535 -1.569 3.975 1.00 0.00 O ATOM 0 H SER A 30 11.371 0.381 4.910 1.00 0.00 H new ATOM 0 HA SER A 30 14.019 -0.289 5.759 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.471 -2.256 4.071 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.637 -2.156 5.609 1.00 0.00 H new ATOM 0 HG SER A 30 11.550 -0.809 3.357 1.00 0.00 H new ATOM 526 N ILE A 31 13.579 0.829 2.724 1.00 0.00 N ATOM 527 CA ILE A 31 14.269 1.284 1.520 1.00 0.00 C ATOM 528 C ILE A 31 15.010 2.592 1.784 1.00 0.00 C ATOM 529 O ILE A 31 16.030 2.877 1.158 1.00 0.00 O ATOM 530 CB ILE A 31 13.275 1.472 0.353 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.954 2.079 -0.879 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.117 2.350 0.789 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.825 1.105 -1.633 1.00 0.00 C ATOM 0 H ILE A 31 12.590 1.074 2.760 1.00 0.00 H new ATOM 0 HA ILE A 31 14.993 0.518 1.242 1.00 0.00 H new ATOM 0 HB ILE A 31 12.901 0.486 0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 31 13.188 2.464 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.561 2.929 -0.567 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.423 2.476 -0.042 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.600 1.881 1.626 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.495 3.325 1.096 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.272 1.606 -2.492 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.614 0.738 -0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.220 0.266 -1.977 1.00 0.00 H new ATOM 545 N LYS A 32 14.490 3.378 2.721 1.00 0.00 N ATOM 546 CA LYS A 32 15.105 4.652 3.073 1.00 0.00 C ATOM 547 C LYS A 32 16.268 4.439 4.036 1.00 0.00 C ATOM 548 O LYS A 32 17.201 5.240 4.085 1.00 0.00 O ATOM 549 CB LYS A 32 14.071 5.587 3.702 1.00 0.00 C ATOM 550 CG LYS A 32 13.194 6.298 2.682 1.00 0.00 C ATOM 551 CD LYS A 32 13.337 7.807 2.782 1.00 0.00 C ATOM 552 CE LYS A 32 13.462 8.447 1.409 1.00 0.00 C ATOM 553 NZ LYS A 32 13.927 9.858 1.493 1.00 0.00 N ATOM 0 H LYS A 32 13.646 3.156 3.249 1.00 0.00 H new ATOM 0 HA LYS A 32 15.487 5.110 2.161 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.437 5.012 4.377 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.587 6.332 4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.464 5.971 1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.152 6.019 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.473 8.222 3.301 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.215 8.051 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.160 7.870 0.802 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.497 8.413 0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.999 10.257 0.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.248 10.415 2.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.860 9.889 1.952 1.00 0.00 H new ATOM 567 N LYS A 33 16.208 3.350 4.796 1.00 0.00 N ATOM 568 CA LYS A 33 17.259 3.028 5.753 1.00 0.00 C ATOM 569 C LYS A 33 18.421 2.331 5.058 1.00 0.00 C ATOM 570 O LYS A 33 19.585 2.558 5.389 1.00 0.00 O ATOM 571 CB LYS A 33 16.708 2.140 6.870 1.00 0.00 C ATOM 572 CG LYS A 33 17.367 2.380 8.218 1.00 0.00 C ATOM 573 CD LYS A 33 16.400 2.126 9.364 1.00 0.00 C ATOM 574 CE LYS A 33 16.431 0.672 9.807 1.00 0.00 C ATOM 575 NZ LYS A 33 15.419 0.392 10.862 1.00 0.00 N ATOM 0 H LYS A 33 15.443 2.676 4.767 1.00 0.00 H new ATOM 0 HA LYS A 33 17.622 3.959 6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.636 2.311 6.963 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.841 1.095 6.591 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.235 1.728 8.321 1.00 0.00 H new ATOM 0 HG3 LYS A 33 17.731 3.406 8.269 1.00 0.00 H new ATOM 0 HD2 LYS A 33 16.655 2.770 10.206 1.00 0.00 H new ATOM 0 HD3 LYS A 33 15.389 2.392 9.054 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.248 0.027 8.948 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.425 0.428 10.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 15.472 -0.610 11.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.608 0.989 11.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 14.468 0.600 10.495 1.00 0.00 H new ATOM 885 N SER B 11 17.076 -1.441 -4.993 1.00 0.00 N ATOM 886 CA SER B 11 16.184 -1.165 -6.113 1.00 0.00 C ATOM 887 C SER B 11 14.893 -1.967 -5.993 1.00 0.00 C ATOM 888 O SER B 11 13.858 -1.579 -6.537 1.00 0.00 O ATOM 889 CB SER B 11 16.878 -1.490 -7.437 1.00 0.00 C ATOM 890 OG SER B 11 16.479 -0.591 -8.457 1.00 0.00 O ATOM 0 HA SER B 11 15.934 -0.104 -6.092 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.959 -1.440 -7.306 1.00 0.00 H new ATOM 0 HB3 SER B 11 16.640 -2.511 -7.735 1.00 0.00 H new ATOM 0 HG SER B 11 16.938 -0.819 -9.292 1.00 0.00 H new ATOM 896 N HIS B 12 14.959 -3.085 -5.279 1.00 0.00 N ATOM 897 CA HIS B 12 13.794 -3.937 -5.092 1.00 0.00 C ATOM 898 C HIS B 12 12.829 -3.309 -4.081 1.00 0.00 C ATOM 899 O HIS B 12 11.624 -3.243 -4.323 1.00 0.00 O ATOM 900 CB HIS B 12 14.251 -5.357 -4.679 1.00 0.00 C ATOM 901 CG HIS B 12 13.535 -5.965 -3.506 1.00 0.00 C ATOM 902 ND1 HIS B 12 13.912 -6.092 -2.213 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 12.281 -6.532 -3.596 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 12.888 -6.726 -1.552 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 11.916 -6.981 -2.407 1.00 0.00 N flip ATOM 0 H HIS B 12 15.806 -3.421 -4.821 1.00 0.00 H new ATOM 0 HA HIS B 12 13.246 -4.029 -6.030 1.00 0.00 H new ATOM 0 HB2 HIS B 12 14.130 -6.019 -5.536 1.00 0.00 H new ATOM 0 HB3 HIS B 12 15.316 -5.322 -4.451 1.00 0.00 H new ATOM 0 HD2 HIS B 12 11.689 -6.599 -4.497 1.00 0.00 H new ATOM 0 HE1 HIS B 12 12.880 -6.976 -0.501 1.00 0.00 H new ATOM 0 HE2 HIS B 12 11.034 -7.445 -2.188 1.00 0.00 H new ATOM 914 N HIS B 13 13.361 -2.843 -2.954 1.00 0.00 N ATOM 915 CA HIS B 13 12.528 -2.219 -1.933 1.00 0.00 C ATOM 916 C HIS B 13 11.862 -0.968 -2.487 1.00 0.00 C ATOM 917 O HIS B 13 10.785 -0.580 -2.040 1.00 0.00 O ATOM 918 CB HIS B 13 13.350 -1.854 -0.698 1.00 0.00 C ATOM 919 CG HIS B 13 14.066 -3.007 -0.077 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.597 -4.304 -0.114 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.229 -3.046 0.608 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.444 -5.092 0.526 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.442 -4.353 0.972 1.00 0.00 N ATOM 0 H HIS B 13 14.355 -2.885 -2.727 1.00 0.00 H new ATOM 0 HA HIS B 13 11.764 -2.939 -1.642 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.080 -1.093 -0.973 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.689 -1.408 0.045 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.872 -2.206 0.828 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.337 -6.158 0.661 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.243 -4.697 1.502 1.00 0.00 H new ATOM 932 N ALA B 14 12.510 -0.339 -3.463 1.00 0.00 N ATOM 933 CA ALA B 14 11.976 0.869 -4.079 1.00 0.00 C ATOM 934 C ALA B 14 10.732 0.541 -4.887 1.00 0.00 C ATOM 935 O ALA B 14 9.663 1.107 -4.658 1.00 0.00 O ATOM 936 CB ALA B 14 13.027 1.529 -4.957 1.00 0.00 C ATOM 0 H ALA B 14 13.405 -0.646 -3.843 1.00 0.00 H new ATOM 0 HA ALA B 14 11.702 1.570 -3.291 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.611 2.429 -5.409 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.893 1.794 -4.351 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.332 0.837 -5.742 1.00 0.00 H new ATOM 942 N LYS B 15 10.871 -0.393 -5.821 1.00 0.00 N ATOM 943 CA LYS B 15 9.745 -0.809 -6.644 1.00 0.00 C ATOM 944 C LYS B 15 8.653 -1.423 -5.771 1.00 0.00 C ATOM 945 O LYS B 15 7.497 -1.519 -6.182 1.00 0.00 O ATOM 946 CB LYS B 15 10.199 -1.813 -7.703 1.00 0.00 C ATOM 947 CG LYS B 15 9.902 -1.371 -9.127 1.00 0.00 C ATOM 948 CD LYS B 15 10.944 -1.897 -10.102 1.00 0.00 C ATOM 949 CE LYS B 15 10.917 -1.127 -11.412 1.00 0.00 C ATOM 950 NZ LYS B 15 11.500 -1.918 -12.532 1.00 0.00 N ATOM 0 H LYS B 15 11.747 -0.873 -6.025 1.00 0.00 H new ATOM 0 HA LYS B 15 9.341 0.069 -7.148 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.271 -1.978 -7.599 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.710 -2.769 -7.519 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.915 -1.727 -9.421 1.00 0.00 H new ATOM 0 HG3 LYS B 15 9.876 -0.282 -9.173 1.00 0.00 H new ATOM 0 HD2 LYS B 15 11.935 -1.821 -9.654 1.00 0.00 H new ATOM 0 HD3 LYS B 15 10.762 -2.954 -10.296 1.00 0.00 H new ATOM 0 HE2 LYS B 15 9.889 -0.858 -11.654 1.00 0.00 H new ATOM 0 HE3 LYS B 15 11.472 -0.196 -11.298 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 11.463 -1.359 -13.408 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 12.489 -2.153 -12.313 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 10.955 -2.795 -12.658 1.00 0.00 H new ATOM 964 N GLU B 16 9.030 -1.838 -4.560 1.00 0.00 N ATOM 965 CA GLU B 16 8.087 -2.440 -3.630 1.00 0.00 C ATOM 966 C GLU B 16 7.247 -1.376 -2.934 1.00 0.00 C ATOM 967 O GLU B 16 6.058 -1.578 -2.693 1.00 0.00 O ATOM 968 CB GLU B 16 8.829 -3.281 -2.590 1.00 0.00 C ATOM 969 CG GLU B 16 9.257 -4.646 -3.103 1.00 0.00 C ATOM 970 CD GLU B 16 8.102 -5.625 -3.188 1.00 0.00 C ATOM 971 OE1 GLU B 16 7.312 -5.529 -4.152 1.00 0.00 O ATOM 972 OE2 GLU B 16 7.987 -6.487 -2.292 1.00 0.00 O ATOM 0 H GLU B 16 9.984 -1.766 -4.205 1.00 0.00 H new ATOM 0 HA GLU B 16 7.419 -3.085 -4.201 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.711 -2.735 -2.256 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.188 -3.414 -1.719 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.707 -4.535 -4.089 1.00 0.00 H new ATOM 0 HG3 GLU B 16 10.026 -5.053 -2.446 1.00 0.00 H new ATOM 979 N ILE B 17 7.863 -0.240 -2.608 1.00 0.00 N ATOM 980 CA ILE B 17 7.144 0.838 -1.938 1.00 0.00 C ATOM 981 C ILE B 17 6.202 1.554 -2.908 1.00 0.00 C ATOM 982 O ILE B 17 5.116 1.993 -2.526 1.00 0.00 O ATOM 983 CB ILE B 17 8.121 1.849 -1.284 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.661 2.864 -2.301 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.273 1.109 -0.630 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.908 4.176 -2.303 1.00 0.00 C ATOM 0 H ILE B 17 8.847 -0.045 -2.795 1.00 0.00 H new ATOM 0 HA ILE B 17 6.545 0.388 -1.146 1.00 0.00 H new ATOM 0 HB ILE B 17 7.564 2.403 -0.528 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.712 3.058 -2.086 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.615 2.426 -3.298 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.954 1.827 -0.173 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.886 0.438 0.137 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.808 0.530 -1.383 1.00 0.00 H new ATOM 0 HD11 ILE B 17 8.344 4.845 -3.045 1.00 0.00 H new ATOM 0 HD12 ILE B 17 6.862 3.995 -2.548 1.00 0.00 H new ATOM 0 HD13 ILE B 17 7.975 4.636 -1.317 1.00 0.00 H new ATOM 998 N GLU B 18 6.625 1.661 -4.163 1.00 0.00 N ATOM 999 CA GLU B 18 5.820 2.316 -5.187 1.00 0.00 C ATOM 1000 C GLU B 18 4.690 1.405 -5.649 1.00 0.00 C ATOM 1001 O GLU B 18 3.586 1.865 -5.940 1.00 0.00 O ATOM 1002 CB GLU B 18 6.694 2.712 -6.378 1.00 0.00 C ATOM 1003 CG GLU B 18 6.313 4.047 -6.996 1.00 0.00 C ATOM 1004 CD GLU B 18 7.518 4.839 -7.465 1.00 0.00 C ATOM 1005 OE1 GLU B 18 8.304 5.287 -6.605 1.00 0.00 O ATOM 1006 OE2 GLU B 18 7.675 5.009 -8.692 1.00 0.00 O ATOM 0 H GLU B 18 7.520 1.303 -4.495 1.00 0.00 H new ATOM 0 HA GLU B 18 5.384 3.216 -4.754 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.735 2.754 -6.056 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.627 1.936 -7.141 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.645 3.875 -7.840 1.00 0.00 H new ATOM 0 HG3 GLU B 18 5.758 4.636 -6.266 1.00 0.00 H new ATOM 1013 N ARG B 19 4.973 0.107 -5.710 1.00 0.00 N ATOM 1014 CA ARG B 19 3.977 -0.870 -6.133 1.00 0.00 C ATOM 1015 C ARG B 19 2.925 -1.067 -5.048 1.00 0.00 C ATOM 1016 O ARG B 19 1.754 -1.318 -5.343 1.00 0.00 O ATOM 1017 CB ARG B 19 4.648 -2.205 -6.460 1.00 0.00 C ATOM 1018 CG ARG B 19 3.711 -3.214 -7.105 1.00 0.00 C ATOM 1019 CD ARG B 19 4.478 -4.377 -7.712 1.00 0.00 C ATOM 1020 NE ARG B 19 5.179 -3.993 -8.933 1.00 0.00 N ATOM 1021 CZ ARG B 19 5.735 -4.865 -9.768 1.00 0.00 C ATOM 1022 NH1 ARG B 19 5.669 -6.165 -9.514 1.00 0.00 N ATOM 1023 NH2 ARG B 19 6.356 -4.439 -10.859 1.00 0.00 N ATOM 0 H ARG B 19 5.882 -0.291 -5.472 1.00 0.00 H new ATOM 0 HA ARG B 19 3.486 -0.492 -7.030 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.490 -2.025 -7.128 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.054 -2.633 -5.543 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.009 -3.589 -6.360 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.122 -2.722 -7.879 1.00 0.00 H new ATOM 0 HD2 ARG B 19 5.197 -4.756 -6.985 1.00 0.00 H new ATOM 0 HD3 ARG B 19 3.787 -5.191 -7.931 1.00 0.00 H new ATOM 0 HE ARG B 19 5.246 -3.000 -9.158 1.00 0.00 H new ATOM 0 HH11 ARG B 19 5.191 -6.497 -8.677 1.00 0.00 H new ATOM 0 HH12 ARG B 19 6.096 -6.832 -10.156 1.00 0.00 H new ATOM 0 HH21 ARG B 19 6.408 -3.440 -11.059 1.00 0.00 H new ATOM 0 HH22 ARG B 19 6.782 -5.110 -11.498 1.00 0.00 H new ATOM 1037 N LEU B 20 3.345 -0.943 -3.793 1.00 0.00 N ATOM 1038 CA LEU B 20 2.434 -1.101 -2.670 1.00 0.00 C ATOM 1039 C LEU B 20 1.474 0.079 -2.599 1.00 0.00 C ATOM 1040 O LEU B 20 0.284 -0.091 -2.334 1.00 0.00 O ATOM 1041 CB LEU B 20 3.217 -1.222 -1.362 1.00 0.00 C ATOM 1042 CG LEU B 20 3.993 -2.530 -1.191 1.00 0.00 C ATOM 1043 CD1 LEU B 20 5.189 -2.325 -0.274 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.082 -3.621 -0.646 1.00 0.00 C ATOM 0 H LEU B 20 4.308 -0.734 -3.531 1.00 0.00 H new ATOM 0 HA LEU B 20 1.857 -2.014 -2.818 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.918 -0.390 -1.298 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.522 -1.118 -0.529 1.00 0.00 H new ATOM 0 HG LEU B 20 4.360 -2.844 -2.168 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.729 -3.266 -0.164 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.852 -1.574 -0.703 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.844 -1.988 0.704 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.649 -4.545 -0.530 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.686 -3.314 0.322 1.00 0.00 H new ATOM 0 HD23 LEU B 20 2.257 -3.786 -1.339 1.00 0.00 H new ATOM 1056 N GLN B 21 2.000 1.276 -2.845 1.00 0.00 N ATOM 1057 CA GLN B 21 1.189 2.486 -2.816 1.00 0.00 C ATOM 1058 C GLN B 21 0.107 2.432 -3.888 1.00 0.00 C ATOM 1059 O GLN B 21 -1.042 2.801 -3.645 1.00 0.00 O ATOM 1060 CB GLN B 21 2.069 3.721 -3.023 1.00 0.00 C ATOM 1061 CG GLN B 21 1.661 4.909 -2.168 1.00 0.00 C ATOM 1062 CD GLN B 21 0.588 5.757 -2.824 1.00 0.00 C ATOM 1063 OE1 GLN B 21 -0.665 5.341 -2.680 1.00 0.00 O flip ATOM 1064 NE2 GLN B 21 0.881 6.774 -3.451 1.00 0.00 N flip ATOM 0 H GLN B 21 2.983 1.432 -3.066 1.00 0.00 H new ATOM 0 HA GLN B 21 0.709 2.553 -1.840 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.104 3.461 -2.799 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.033 4.010 -4.073 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.298 4.551 -1.205 1.00 0.00 H new ATOM 0 HG3 GLN B 21 2.537 5.527 -1.969 1.00 0.00 H new ATOM 0 HE21 GLN B 21 1.857 7.057 -3.537 1.00 0.00 H new ATOM 0 HE22 GLN B 21 0.148 7.334 -3.885 1.00 0.00 H new ATOM 1073 N LYS B 22 0.480 1.965 -5.075 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.464 1.858 -6.182 1.00 0.00 C ATOM 1075 C LYS B 22 -1.574 0.868 -5.848 1.00 0.00 C ATOM 1076 O LYS B 22 -2.729 1.064 -6.224 1.00 0.00 O ATOM 1077 CB LYS B 22 0.260 1.424 -7.458 1.00 0.00 C ATOM 1078 CG LYS B 22 1.080 2.532 -8.099 1.00 0.00 C ATOM 1079 CD LYS B 22 1.879 2.017 -9.285 1.00 0.00 C ATOM 1080 CE LYS B 22 3.347 1.839 -8.932 1.00 0.00 C ATOM 1081 NZ LYS B 22 4.241 2.229 -10.058 1.00 0.00 N ATOM 0 H LYS B 22 1.427 1.655 -5.295 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.911 2.838 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS B 22 0.916 0.585 -7.226 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.475 1.064 -8.178 1.00 0.00 H new ATOM 0 HG2 LYS B 22 0.418 3.334 -8.425 1.00 0.00 H new ATOM 0 HG3 LYS B 22 1.758 2.959 -7.360 1.00 0.00 H new ATOM 0 HD2 LYS B 22 1.466 1.065 -9.618 1.00 0.00 H new ATOM 0 HD3 LYS B 22 1.786 2.714 -10.118 1.00 0.00 H new ATOM 0 HE2 LYS B 22 3.585 2.441 -8.055 1.00 0.00 H new ATOM 0 HE3 LYS B 22 3.532 0.799 -8.665 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 5.233 2.093 -9.777 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 4.032 1.638 -10.888 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 4.083 3.229 -10.297 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.213 -0.198 -5.140 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.177 -1.220 -4.753 1.00 0.00 C ATOM 1097 C GLU B 23 -3.204 -0.660 -3.772 1.00 0.00 C ATOM 1098 O GLU B 23 -4.392 -0.977 -3.854 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.458 -2.417 -4.126 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.781 -3.740 -4.801 1.00 0.00 C ATOM 1101 CD GLU B 23 -0.912 -4.877 -4.300 1.00 0.00 C ATOM 1102 OE1 GLU B 23 0.103 -4.597 -3.628 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.245 -6.047 -4.580 1.00 0.00 O ATOM 0 H GLU B 23 -0.260 -0.376 -4.823 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.701 -1.547 -5.651 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.382 -2.249 -4.171 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.727 -2.481 -3.072 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.829 -3.985 -4.629 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -1.651 -3.635 -5.878 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.743 0.178 -2.847 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.636 0.775 -1.861 1.00 0.00 C ATOM 1112 C ILE B 24 -4.685 1.643 -2.559 1.00 0.00 C ATOM 1113 O ILE B 24 -5.858 1.645 -2.185 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.863 1.595 -0.773 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.748 3.085 -1.129 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.477 1.011 -0.537 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.961 3.890 -0.718 1.00 0.00 C ATOM 0 H ILE B 24 -1.766 0.456 -2.760 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.138 -0.039 -1.338 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.448 1.520 0.144 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.863 3.500 -0.646 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.601 3.185 -2.204 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.960 1.597 0.222 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.570 -0.021 -0.198 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.908 1.038 -1.466 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.817 4.934 -0.997 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.845 3.498 -1.221 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.096 3.819 0.361 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.246 2.372 -3.583 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.137 3.236 -4.346 1.00 0.00 C ATOM 1131 C GLU B 25 -6.235 2.414 -5.009 1.00 0.00 C ATOM 1132 O GLU B 25 -7.400 2.810 -5.022 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.351 4.010 -5.406 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.964 5.357 -5.756 1.00 0.00 C ATOM 1135 CD GLU B 25 -4.027 6.232 -6.563 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -3.969 6.058 -7.799 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -3.350 7.092 -5.961 1.00 0.00 O ATOM 0 H GLU B 25 -3.277 2.380 -3.902 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.596 3.948 -3.660 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.333 4.165 -5.050 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.284 3.405 -6.310 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.883 5.198 -6.320 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -5.239 5.876 -4.838 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.856 1.260 -5.549 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.812 0.376 -6.200 1.00 0.00 C ATOM 1146 C ARG B 26 -7.941 0.030 -5.238 1.00 0.00 C ATOM 1147 O ARG B 26 -9.120 0.054 -5.603 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.120 -0.902 -6.680 1.00 0.00 C ATOM 1149 CG ARG B 26 -6.750 -1.505 -7.924 1.00 0.00 C ATOM 1150 CD ARG B 26 -6.263 -2.925 -8.163 1.00 0.00 C ATOM 1151 NE ARG B 26 -7.367 -3.848 -8.408 1.00 0.00 N ATOM 1152 CZ ARG B 26 -7.201 -5.131 -8.711 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -5.980 -5.639 -8.806 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -8.256 -5.908 -8.920 1.00 0.00 N ATOM 0 H ARG B 26 -4.895 0.917 -5.548 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.228 0.891 -7.066 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.072 -0.683 -6.884 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.142 -1.640 -5.878 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -7.835 -1.504 -7.820 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -6.512 -0.887 -8.790 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -5.585 -2.937 -9.016 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -5.693 -3.263 -7.298 1.00 0.00 H new ATOM 0 HE ARG B 26 -8.319 -3.488 -8.343 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -5.167 -5.045 -8.646 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -5.854 -6.624 -9.039 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -9.197 -5.521 -8.848 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -8.126 -6.893 -9.153 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.575 -0.272 -3.996 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.559 -0.599 -2.981 1.00 0.00 C ATOM 1170 C HIS B 27 -9.409 0.624 -2.678 1.00 0.00 C ATOM 1171 O HIS B 27 -10.578 0.509 -2.317 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.868 -1.092 -1.708 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.334 -2.442 -1.259 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -7.864 -3.680 -1.540 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -9.414 -2.625 -0.419 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -8.659 -4.578 -0.870 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -9.585 -3.917 -0.202 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.608 -0.296 -3.673 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.202 -1.396 -3.355 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.792 -1.126 -1.878 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.041 -0.372 -0.908 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -10.024 -1.836 -0.004 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -8.544 -5.652 -0.887 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -10.310 -4.333 0.383 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.806 1.800 -2.838 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.497 3.059 -2.593 1.00 0.00 C ATOM 1188 C LYS B 28 -10.581 3.291 -3.639 1.00 0.00 C ATOM 1189 O LYS B 28 -11.559 3.997 -3.390 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.503 4.222 -2.605 1.00 0.00 C ATOM 1191 CG LYS B 28 -9.087 5.528 -2.091 1.00 0.00 C ATOM 1192 CD LYS B 28 -9.302 6.524 -3.218 1.00 0.00 C ATOM 1193 CE LYS B 28 -7.980 7.028 -3.776 1.00 0.00 C ATOM 1194 NZ LYS B 28 -8.134 7.597 -5.143 1.00 0.00 N ATOM 0 H LYS B 28 -7.837 1.905 -3.137 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.967 3.004 -1.611 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.638 3.956 -1.997 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.143 4.371 -3.623 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.036 5.332 -1.592 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.418 5.959 -1.346 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -9.879 6.055 -4.015 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -9.889 7.367 -2.853 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -7.572 7.788 -3.110 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -7.262 6.209 -3.803 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -7.210 7.929 -5.487 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -8.500 6.865 -5.785 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -8.800 8.395 -5.114 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.402 2.692 -4.812 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.365 2.829 -5.896 1.00 0.00 C ATOM 1210 C GLN B 29 -12.565 1.916 -5.670 1.00 0.00 C ATOM 1211 O GLN B 29 -13.703 2.290 -5.954 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.707 2.505 -7.237 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.580 2.830 -8.438 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.846 2.662 -9.754 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.858 1.586 -10.352 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.202 3.729 -10.214 1.00 0.00 N ATOM 0 H GLN B 29 -9.597 2.106 -5.035 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.713 3.862 -5.913 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.772 3.060 -7.317 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.452 1.446 -7.260 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.458 2.183 -8.430 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.939 3.856 -8.355 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -10.218 4.601 -9.686 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -9.691 3.676 -11.095 1.00 0.00 H new ATOM 1225 N SER B 30 -12.302 0.717 -5.160 1.00 0.00 N ATOM 1226 CA SER B 30 -13.364 -0.251 -4.899 1.00 0.00 C ATOM 1227 C SER B 30 -14.208 0.164 -3.693 1.00 0.00 C ATOM 1228 O SER B 30 -15.405 -0.119 -3.637 1.00 0.00 O ATOM 1229 CB SER B 30 -12.770 -1.641 -4.666 1.00 0.00 C ATOM 1230 OG SER B 30 -11.529 -1.558 -3.986 1.00 0.00 O ATOM 0 H SER B 30 -11.366 0.392 -4.919 1.00 0.00 H new ATOM 0 HA SER B 30 -14.012 -0.280 -5.775 1.00 0.00 H new ATOM 0 HB2 SER B 30 -13.467 -2.245 -4.085 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.631 -2.146 -5.622 1.00 0.00 H new ATOM 0 HG SER B 30 -11.548 -0.802 -3.362 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.577 0.832 -2.734 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.270 1.285 -1.530 1.00 0.00 C ATOM 1238 C ILE B 31 -15.012 2.591 -1.795 1.00 0.00 C ATOM 1239 O ILE B 31 -16.035 2.873 -1.172 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.279 1.475 -0.363 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.963 2.074 0.869 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.127 2.361 -0.796 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.835 1.094 1.613 1.00 0.00 C ATOM 0 H ILE B 31 -12.586 1.073 -2.765 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.993 0.517 -1.253 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.899 0.491 -0.089 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -13.200 2.456 1.547 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.570 2.925 0.559 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.434 2.488 0.035 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.607 1.898 -1.635 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.511 3.335 -1.100 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.286 1.589 2.473 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.620 0.730 0.951 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.230 0.254 1.954 1.00 0.00 H new