USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=5 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: A 27 HIS :FLIP no HD1:sc= -2.97 X(o=-11,f=-11) USER MOD Set 1.2: B 12 HIS :FLIP no HD1:sc= -4.12 F(o=-12!,f=-11) USER MOD Set 1.3: B 13 HIS : no HD1:sc= -4.09 K(o=-11,f=-13!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= 0 X(o=-3,f=-3) USER MOD Set 2.2: B 27 HIS : no HD1:sc= -2.98 X(o=-3,f=-2.9) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0.00744 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0.0119 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.163 -3.576 2.390 1.00 0.00 N ATOM 205 CA HIS A 13 -12.309 -2.805 1.494 1.00 0.00 C ATOM 206 C HIS A 13 -11.686 -1.637 2.245 1.00 0.00 C ATOM 207 O HIS A 13 -10.620 -1.151 1.876 1.00 0.00 O ATOM 208 CB HIS A 13 -13.090 -2.269 0.296 1.00 0.00 C ATOM 209 CG HIS A 13 -13.703 -3.323 -0.564 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.141 -4.567 -0.761 1.00 0.00 N ATOM 211 CD2 HIS A 13 -14.837 -3.303 -1.293 1.00 0.00 C ATOM 212 CE1 HIS A 13 -13.908 -5.267 -1.579 1.00 0.00 C ATOM 213 NE2 HIS A 13 -14.945 -4.522 -1.915 1.00 0.00 N ATOM 0 HA HIS A 13 -11.530 -3.473 1.127 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.878 -1.609 0.658 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.422 -1.662 -0.315 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.532 -2.480 -1.373 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.719 -6.276 -1.915 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.703 -4.806 -2.536 1.00 0.00 H new ATOM 222 N ALA A 14 -12.360 -1.188 3.303 1.00 0.00 N ATOM 223 CA ALA A 14 -11.865 -0.079 4.105 1.00 0.00 C ATOM 224 C ALA A 14 -10.609 -0.492 4.855 1.00 0.00 C ATOM 225 O ALA A 14 -9.603 0.217 4.842 1.00 0.00 O ATOM 226 CB ALA A 14 -12.937 0.392 5.078 1.00 0.00 C ATOM 0 H ALA A 14 -13.248 -1.577 3.621 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.616 0.749 3.441 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.551 1.222 5.671 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.815 0.721 4.521 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.214 -0.429 5.740 1.00 0.00 H new ATOM 232 N LYS A 15 -10.668 -1.654 5.493 1.00 0.00 N ATOM 233 CA LYS A 15 -9.529 -2.174 6.233 1.00 0.00 C ATOM 234 C LYS A 15 -8.426 -2.626 5.278 1.00 0.00 C ATOM 235 O LYS A 15 -7.278 -2.798 5.684 1.00 0.00 O ATOM 236 CB LYS A 15 -9.961 -3.342 7.123 1.00 0.00 C ATOM 237 CG LYS A 15 -9.612 -3.150 8.590 1.00 0.00 C ATOM 238 CD LYS A 15 -9.878 -4.412 9.396 1.00 0.00 C ATOM 239 CE LYS A 15 -9.437 -4.252 10.841 1.00 0.00 C ATOM 240 NZ LYS A 15 -10.539 -3.752 11.707 1.00 0.00 N ATOM 0 H LYS A 15 -11.493 -2.253 5.512 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.138 -1.375 6.863 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.038 -3.480 7.029 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.490 -4.256 6.763 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.562 -2.873 8.682 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.196 -2.326 8.999 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.941 -4.649 9.363 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.350 -5.252 8.944 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.084 -5.211 11.221 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.596 -3.561 10.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.197 -3.657 12.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.859 -2.825 11.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.332 -4.424 11.682 1.00 0.00 H new ATOM 254 N GLU A 16 -8.781 -2.822 4.008 1.00 0.00 N ATOM 255 CA GLU A 16 -7.816 -3.258 3.005 1.00 0.00 C ATOM 256 C GLU A 16 -7.025 -2.079 2.444 1.00 0.00 C ATOM 257 O GLU A 16 -5.846 -2.215 2.123 1.00 0.00 O ATOM 258 CB GLU A 16 -8.527 -3.997 1.870 1.00 0.00 C ATOM 259 CG GLU A 16 -9.033 -5.375 2.265 1.00 0.00 C ATOM 260 CD GLU A 16 -7.940 -6.426 2.239 1.00 0.00 C ATOM 261 OE1 GLU A 16 -7.729 -7.036 1.170 1.00 0.00 O ATOM 262 OE2 GLU A 16 -7.296 -6.639 3.288 1.00 0.00 O ATOM 0 H GLU A 16 -9.727 -2.686 3.653 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.115 -3.936 3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.368 -3.395 1.526 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.842 -4.098 1.028 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.463 -5.327 3.266 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.834 -5.672 1.588 1.00 0.00 H new ATOM 269 N ILE A 17 -7.673 -0.921 2.327 1.00 0.00 N ATOM 270 CA ILE A 17 -7.005 0.267 1.806 1.00 0.00 C ATOM 271 C ILE A 17 -6.173 0.932 2.894 1.00 0.00 C ATOM 272 O ILE A 17 -5.132 1.529 2.619 1.00 0.00 O ATOM 273 CB ILE A 17 -8.016 1.280 1.232 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.293 2.537 0.721 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.068 1.637 2.274 1.00 0.00 C ATOM 276 CD1 ILE A 17 -6.922 3.527 1.808 1.00 0.00 C ATOM 0 H ILE A 17 -8.650 -0.782 2.584 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.349 -0.056 0.997 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.525 0.818 0.386 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.387 2.233 0.197 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.930 3.037 -0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.772 2.353 1.850 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.603 0.736 2.574 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.583 2.078 3.145 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.416 4.384 1.363 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.825 3.863 2.318 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.258 3.047 2.526 1.00 0.00 H new ATOM 288 N GLU A 18 -6.631 0.811 4.136 1.00 0.00 N ATOM 289 CA GLU A 18 -5.921 1.388 5.268 1.00 0.00 C ATOM 290 C GLU A 18 -4.791 0.466 5.709 1.00 0.00 C ATOM 291 O GLU A 18 -3.718 0.924 6.104 1.00 0.00 O ATOM 292 CB GLU A 18 -6.883 1.635 6.433 1.00 0.00 C ATOM 293 CG GLU A 18 -6.541 2.869 7.252 1.00 0.00 C ATOM 294 CD GLU A 18 -7.413 3.009 8.484 1.00 0.00 C ATOM 295 OE1 GLU A 18 -8.576 3.443 8.343 1.00 0.00 O ATOM 296 OE2 GLU A 18 -6.934 2.686 9.591 1.00 0.00 O ATOM 0 H GLU A 18 -7.490 0.319 4.382 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.496 2.343 4.958 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.895 1.737 6.042 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.880 0.763 7.087 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.495 2.821 7.555 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.653 3.757 6.629 1.00 0.00 H new ATOM 303 N ARG A 19 -5.037 -0.839 5.629 1.00 0.00 N ATOM 304 CA ARG A 19 -4.036 -1.826 6.009 1.00 0.00 C ATOM 305 C ARG A 19 -2.972 -1.943 4.928 1.00 0.00 C ATOM 306 O ARG A 19 -1.804 -2.205 5.216 1.00 0.00 O ATOM 307 CB ARG A 19 -4.692 -3.187 6.251 1.00 0.00 C ATOM 308 CG ARG A 19 -3.739 -4.230 6.810 1.00 0.00 C ATOM 309 CD ARG A 19 -3.993 -4.484 8.286 1.00 0.00 C ATOM 310 NE ARG A 19 -3.355 -3.478 9.132 1.00 0.00 N ATOM 311 CZ ARG A 19 -3.547 -3.391 10.444 1.00 0.00 C ATOM 312 NH1 ARG A 19 -4.354 -4.246 11.056 1.00 0.00 N ATOM 313 NH2 ARG A 19 -2.931 -2.448 11.145 1.00 0.00 N ATOM 0 H ARG A 19 -5.919 -1.235 5.305 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.562 -1.498 6.934 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.526 -3.062 6.942 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.108 -3.553 5.312 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.852 -5.161 6.255 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.711 -3.897 6.669 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.067 -4.488 8.474 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.619 -5.472 8.553 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.728 -2.805 8.691 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.829 -4.972 10.520 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.500 -4.178 12.063 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.309 -1.789 10.677 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.079 -2.382 12.152 1.00 0.00 H new ATOM 327 N LEU A 20 -3.382 -1.733 3.680 1.00 0.00 N ATOM 328 CA LEU A 20 -2.459 -1.803 2.559 1.00 0.00 C ATOM 329 C LEU A 20 -1.543 -0.589 2.563 1.00 0.00 C ATOM 330 O LEU A 20 -0.348 -0.699 2.290 1.00 0.00 O ATOM 331 CB LEU A 20 -3.229 -1.880 1.240 1.00 0.00 C ATOM 332 CG LEU A 20 -3.734 -3.273 0.864 1.00 0.00 C ATOM 333 CD1 LEU A 20 -4.835 -3.178 -0.181 1.00 0.00 C ATOM 334 CD2 LEU A 20 -2.588 -4.136 0.357 1.00 0.00 C ATOM 0 H LEU A 20 -4.345 -1.514 3.423 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.853 -2.703 2.659 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.082 -1.204 1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.585 -1.516 0.440 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.149 -3.742 1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.182 -4.179 -0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.666 -2.597 0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.447 -2.690 -1.075 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.965 -5.124 0.094 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.144 -3.671 -0.523 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.832 -4.232 1.137 1.00 0.00 H new ATOM 346 N GLN A 21 -2.112 0.571 2.881 1.00 0.00 N ATOM 347 CA GLN A 21 -1.348 1.810 2.930 1.00 0.00 C ATOM 348 C GLN A 21 -0.268 1.735 4.003 1.00 0.00 C ATOM 349 O GLN A 21 0.868 2.158 3.785 1.00 0.00 O ATOM 350 CB GLN A 21 -2.275 2.997 3.203 1.00 0.00 C ATOM 351 CG GLN A 21 -1.552 4.332 3.264 1.00 0.00 C ATOM 352 CD GLN A 21 -1.871 5.112 4.524 1.00 0.00 C ATOM 353 OE1 GLN A 21 -1.010 5.309 5.381 1.00 0.00 O ATOM 354 NE2 GLN A 21 -3.117 5.559 4.643 1.00 0.00 N ATOM 0 H GLN A 21 -3.101 0.677 3.108 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.867 1.952 1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.035 3.040 2.423 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.795 2.832 4.146 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.477 4.161 3.210 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.825 4.928 2.393 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.798 5.372 3.907 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.392 6.089 5.470 1.00 0.00 H new ATOM 363 N LYS A 22 -0.627 1.190 5.161 1.00 0.00 N ATOM 364 CA LYS A 22 0.318 1.058 6.263 1.00 0.00 C ATOM 365 C LYS A 22 1.460 0.120 5.886 1.00 0.00 C ATOM 366 O LYS A 22 2.615 0.352 6.247 1.00 0.00 O ATOM 367 CB LYS A 22 -0.393 0.539 7.514 1.00 0.00 C ATOM 368 CG LYS A 22 0.220 1.034 8.814 1.00 0.00 C ATOM 369 CD LYS A 22 0.602 -0.121 9.725 1.00 0.00 C ATOM 370 CE LYS A 22 1.879 -0.801 9.258 1.00 0.00 C ATOM 371 NZ LYS A 22 3.096 -0.100 9.755 1.00 0.00 N ATOM 0 H LYS A 22 -1.562 0.834 5.360 1.00 0.00 H new ATOM 0 HA LYS A 22 0.734 2.043 6.474 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.440 0.841 7.478 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.375 -0.551 7.506 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.103 1.634 8.596 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.488 1.685 9.327 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.735 0.246 10.743 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.210 -0.848 9.752 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.888 -1.834 9.605 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.897 -0.831 8.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.945 -0.595 9.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.101 0.879 9.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.093 -0.094 10.795 1.00 0.00 H new ATOM 385 N GLU A 23 1.129 -0.941 5.157 1.00 0.00 N ATOM 386 CA GLU A 23 2.124 -1.916 4.729 1.00 0.00 C ATOM 387 C GLU A 23 3.141 -1.286 3.780 1.00 0.00 C ATOM 388 O GLU A 23 4.336 -1.578 3.852 1.00 0.00 O ATOM 389 CB GLU A 23 1.443 -3.104 4.047 1.00 0.00 C ATOM 390 CG GLU A 23 1.790 -4.445 4.673 1.00 0.00 C ATOM 391 CD GLU A 23 0.665 -4.999 5.527 1.00 0.00 C ATOM 392 OE1 GLU A 23 0.475 -4.499 6.655 1.00 0.00 O ATOM 393 OE2 GLU A 23 -0.025 -5.933 5.067 1.00 0.00 O ATOM 0 H GLU A 23 0.178 -1.147 4.850 1.00 0.00 H new ATOM 0 HA GLU A 23 2.653 -2.266 5.615 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.363 -2.964 4.084 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.726 -3.119 2.995 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.028 -5.159 3.885 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.685 -4.335 5.285 1.00 0.00 H new ATOM 400 N ILE A 24 2.662 -0.420 2.891 1.00 0.00 N ATOM 401 CA ILE A 24 3.544 0.244 1.935 1.00 0.00 C ATOM 402 C ILE A 24 4.543 1.139 2.670 1.00 0.00 C ATOM 403 O ILE A 24 5.714 1.220 2.301 1.00 0.00 O ATOM 404 CB ILE A 24 2.751 1.058 0.859 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.560 2.530 1.256 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.396 0.420 0.587 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.732 3.406 0.874 1.00 0.00 C ATOM 0 H ILE A 24 1.678 -0.163 2.812 1.00 0.00 H new ATOM 0 HA ILE A 24 4.090 -0.533 1.400 1.00 0.00 H new ATOM 0 HB ILE A 24 3.352 1.036 -0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.657 2.914 0.780 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.404 2.592 2.333 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.863 1.003 -0.164 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.539 -0.597 0.222 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.814 0.396 1.508 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.534 4.433 1.182 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.633 3.045 1.370 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.875 3.372 -0.206 1.00 0.00 H new ATOM 419 N GLU A 25 4.062 1.806 3.717 1.00 0.00 N ATOM 420 CA GLU A 25 4.901 2.693 4.513 1.00 0.00 C ATOM 421 C GLU A 25 6.064 1.922 5.123 1.00 0.00 C ATOM 422 O GLU A 25 7.203 2.386 5.106 1.00 0.00 O ATOM 423 CB GLU A 25 4.075 3.355 5.619 1.00 0.00 C ATOM 424 CG GLU A 25 3.846 4.841 5.397 1.00 0.00 C ATOM 425 CD GLU A 25 2.853 5.430 6.380 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.363 4.680 7.251 1.00 0.00 O ATOM 427 OE2 GLU A 25 2.567 6.642 6.282 1.00 0.00 O ATOM 0 H GLU A 25 3.094 1.747 4.033 1.00 0.00 H new ATOM 0 HA GLU A 25 5.300 3.468 3.858 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.110 2.853 5.691 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.580 3.212 6.574 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.796 5.369 5.485 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.485 5.002 4.381 1.00 0.00 H new ATOM 434 N ARG A 26 5.772 0.740 5.655 1.00 0.00 N ATOM 435 CA ARG A 26 6.800 -0.096 6.261 1.00 0.00 C ATOM 436 C ARG A 26 7.918 -0.366 5.261 1.00 0.00 C ATOM 437 O ARG A 26 9.098 -0.176 5.562 1.00 0.00 O ATOM 438 CB ARG A 26 6.198 -1.417 6.743 1.00 0.00 C ATOM 439 CG ARG A 26 7.215 -2.353 7.375 1.00 0.00 C ATOM 440 CD ARG A 26 6.665 -3.764 7.508 1.00 0.00 C ATOM 441 NE ARG A 26 5.396 -3.792 8.229 1.00 0.00 N ATOM 442 CZ ARG A 26 4.737 -4.910 8.517 1.00 0.00 C ATOM 443 NH1 ARG A 26 5.226 -6.084 8.146 1.00 0.00 N ATOM 444 NH2 ARG A 26 3.587 -4.853 9.176 1.00 0.00 N ATOM 0 H ARG A 26 4.834 0.341 5.679 1.00 0.00 H new ATOM 0 HA ARG A 26 7.214 0.433 7.119 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.412 -1.206 7.467 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.727 -1.922 5.899 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.121 -2.370 6.769 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.496 -1.976 8.359 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.528 -4.194 6.516 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.391 -4.388 8.028 1.00 0.00 H new ATOM 0 HE ARG A 26 4.993 -2.904 8.528 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.110 -6.131 7.639 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.719 -6.941 8.368 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.207 -3.951 9.462 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.082 -5.712 9.396 1.00 0.00 H new ATOM 458 N HIS A 27 7.536 -0.799 4.063 1.00 0.00 N ATOM 459 CA HIS A 27 8.505 -1.083 3.014 1.00 0.00 C ATOM 460 C HIS A 27 9.219 0.194 2.582 1.00 0.00 C ATOM 461 O HIS A 27 10.331 0.148 2.055 1.00 0.00 O ATOM 462 CB HIS A 27 7.812 -1.728 1.810 1.00 0.00 C ATOM 463 CG HIS A 27 8.231 -3.144 1.566 1.00 0.00 C ATOM 464 ND1 HIS A 27 7.602 -4.313 1.832 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 9.434 -3.483 0.982 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 8.427 -5.325 1.408 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 9.525 -4.798 0.898 1.00 0.00 N flip ATOM 0 H HIS A 27 6.565 -0.960 3.797 1.00 0.00 H new ATOM 0 HA HIS A 27 9.245 -1.778 3.411 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.733 -1.698 1.963 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.024 -1.136 0.919 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.184 -2.783 0.646 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.213 -6.381 1.480 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.310 -5.318 0.506 1.00 0.00 H new ATOM 476 N LYS A 28 8.572 1.335 2.808 1.00 0.00 N ATOM 477 CA LYS A 28 9.144 2.625 2.445 1.00 0.00 C ATOM 478 C LYS A 28 10.195 3.060 3.460 1.00 0.00 C ATOM 479 O LYS A 28 11.102 3.828 3.139 1.00 0.00 O ATOM 480 CB LYS A 28 8.044 3.684 2.346 1.00 0.00 C ATOM 481 CG LYS A 28 8.472 4.936 1.600 1.00 0.00 C ATOM 482 CD LYS A 28 8.599 6.127 2.535 1.00 0.00 C ATOM 483 CE LYS A 28 7.237 6.617 3.001 1.00 0.00 C ATOM 484 NZ LYS A 28 7.294 7.196 4.372 1.00 0.00 N ATOM 0 H LYS A 28 7.650 1.390 3.241 1.00 0.00 H new ATOM 0 HA LYS A 28 9.626 2.520 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.178 3.251 1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.726 3.961 3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.427 4.757 1.105 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.746 5.161 0.819 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.202 5.850 3.399 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.123 6.936 2.026 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.864 7.368 2.305 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.529 5.789 2.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.346 7.518 4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.626 6.472 5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.950 8.003 4.381 1.00 0.00 H new ATOM 498 N GLN A 29 10.070 2.561 4.686 1.00 0.00 N ATOM 499 CA GLN A 29 11.011 2.896 5.746 1.00 0.00 C ATOM 500 C GLN A 29 12.304 2.106 5.585 1.00 0.00 C ATOM 501 O GLN A 29 13.396 2.632 5.801 1.00 0.00 O ATOM 502 CB GLN A 29 10.392 2.612 7.116 1.00 0.00 C ATOM 503 CG GLN A 29 11.253 3.075 8.280 1.00 0.00 C ATOM 504 CD GLN A 29 10.528 2.994 9.609 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.848 2.159 10.455 1.00 0.00 O ATOM 506 NE2 GLN A 29 9.544 3.866 9.800 1.00 0.00 N ATOM 0 H GLN A 29 9.326 1.923 4.969 1.00 0.00 H new ATOM 0 HA GLN A 29 11.241 3.959 5.675 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.421 3.103 7.175 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.214 1.541 7.210 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.155 2.465 8.325 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.571 4.103 8.106 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.312 4.541 9.071 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.020 3.860 10.675 1.00 0.00 H new ATOM 515 N SER A 30 12.172 0.841 5.201 1.00 0.00 N ATOM 516 CA SER A 30 13.331 -0.022 5.008 1.00 0.00 C ATOM 517 C SER A 30 14.115 0.389 3.765 1.00 0.00 C ATOM 518 O SER A 30 15.345 0.348 3.754 1.00 0.00 O ATOM 519 CB SER A 30 12.892 -1.483 4.889 1.00 0.00 C ATOM 520 OG SER A 30 11.803 -1.617 3.992 1.00 0.00 O ATOM 0 H SER A 30 11.275 0.391 5.018 1.00 0.00 H new ATOM 0 HA SER A 30 13.981 0.085 5.877 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.729 -2.090 4.544 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.607 -1.862 5.871 1.00 0.00 H new ATOM 0 HG SER A 30 11.542 -2.560 3.932 1.00 0.00 H new ATOM 526 N ILE A 31 13.396 0.787 2.720 1.00 0.00 N ATOM 527 CA ILE A 31 14.028 1.206 1.476 1.00 0.00 C ATOM 528 C ILE A 31 14.631 2.598 1.612 1.00 0.00 C ATOM 529 O ILE A 31 15.608 2.932 0.940 1.00 0.00 O ATOM 530 CB ILE A 31 13.019 1.200 0.313 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.687 1.641 -0.988 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.837 2.097 0.633 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.564 0.576 -1.604 1.00 0.00 C ATOM 0 H ILE A 31 12.377 0.828 2.711 1.00 0.00 H new ATOM 0 HA ILE A 31 14.823 0.492 1.261 1.00 0.00 H new ATOM 0 HB ILE A 31 12.657 0.180 0.181 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.917 1.926 -1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.288 2.530 -0.796 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.133 2.082 -0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.341 1.738 1.535 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.187 3.117 0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.006 0.957 -2.525 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.356 0.307 -0.905 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.963 -0.306 -1.828 1.00 0.00 H new ATOM 545 N LYS A 32 14.046 3.407 2.489 1.00 0.00 N ATOM 546 CA LYS A 32 14.530 4.762 2.719 1.00 0.00 C ATOM 547 C LYS A 32 15.793 4.746 3.573 1.00 0.00 C ATOM 548 O LYS A 32 16.641 5.631 3.464 1.00 0.00 O ATOM 549 CB LYS A 32 13.450 5.605 3.399 1.00 0.00 C ATOM 550 CG LYS A 32 13.878 7.039 3.671 1.00 0.00 C ATOM 551 CD LYS A 32 13.514 7.470 5.082 1.00 0.00 C ATOM 552 CE LYS A 32 14.656 7.218 6.053 1.00 0.00 C ATOM 553 NZ LYS A 32 14.297 7.607 7.446 1.00 0.00 N ATOM 0 H LYS A 32 13.236 3.147 3.052 1.00 0.00 H new ATOM 0 HA LYS A 32 14.769 5.206 1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.559 5.614 2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.172 5.133 4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.954 7.132 3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.401 7.705 2.952 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.259 8.530 5.086 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.628 6.928 5.412 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.927 6.162 6.029 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.534 7.779 5.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.102 7.420 8.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.063 8.620 7.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.475 7.053 7.760 1.00 0.00 H new ATOM 567 N LYS A 33 15.913 3.729 4.421 1.00 0.00 N ATOM 568 CA LYS A 33 17.074 3.592 5.292 1.00 0.00 C ATOM 569 C LYS A 33 18.267 3.043 4.517 1.00 0.00 C ATOM 570 O LYS A 33 19.409 3.438 4.754 1.00 0.00 O ATOM 571 CB LYS A 33 16.750 2.675 6.472 1.00 0.00 C ATOM 572 CG LYS A 33 16.392 3.425 7.745 1.00 0.00 C ATOM 573 CD LYS A 33 17.305 3.035 8.896 1.00 0.00 C ATOM 574 CE LYS A 33 18.531 3.933 8.962 1.00 0.00 C ATOM 575 NZ LYS A 33 19.267 3.772 10.246 1.00 0.00 N ATOM 0 H LYS A 33 15.220 2.988 4.523 1.00 0.00 H new ATOM 0 HA LYS A 33 17.332 4.580 5.673 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.920 2.024 6.198 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.608 2.032 6.668 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.465 4.498 7.569 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.357 3.215 8.013 1.00 0.00 H new ATOM 0 HD2 LYS A 33 16.756 3.098 9.835 1.00 0.00 H new ATOM 0 HD3 LYS A 33 17.618 1.998 8.778 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.196 3.701 8.130 1.00 0.00 H new ATOM 0 HE3 LYS A 33 18.226 4.973 8.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 20.096 4.400 10.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.640 4.018 11.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.580 2.785 10.345 1.00 0.00 H new ATOM 885 N SER B 11 16.557 -2.194 -4.752 1.00 0.00 N ATOM 886 CA SER B 11 15.766 -2.354 -5.961 1.00 0.00 C ATOM 887 C SER B 11 14.547 -3.214 -5.666 1.00 0.00 C ATOM 888 O SER B 11 13.489 -3.047 -6.272 1.00 0.00 O ATOM 889 CB SER B 11 16.604 -2.989 -7.072 1.00 0.00 C ATOM 890 OG SER B 11 16.634 -4.400 -6.948 1.00 0.00 O ATOM 0 HA SER B 11 15.438 -1.371 -6.299 1.00 0.00 H new ATOM 0 HB2 SER B 11 16.192 -2.715 -8.043 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.620 -2.596 -7.034 1.00 0.00 H new ATOM 0 HG SER B 11 17.175 -4.781 -7.671 1.00 0.00 H new ATOM 896 N HIS B 12 14.704 -4.130 -4.713 1.00 0.00 N ATOM 897 CA HIS B 12 13.616 -5.009 -4.319 1.00 0.00 C ATOM 898 C HIS B 12 12.639 -4.250 -3.415 1.00 0.00 C ATOM 899 O HIS B 12 11.429 -4.257 -3.655 1.00 0.00 O ATOM 900 CB HIS B 12 14.194 -6.276 -3.650 1.00 0.00 C ATOM 901 CG HIS B 12 13.468 -6.759 -2.429 1.00 0.00 C ATOM 902 ND1 HIS B 12 13.696 -6.517 -1.121 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 12.373 -7.596 -2.479 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 12.745 -7.203 -0.408 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 11.958 -7.847 -1.250 1.00 0.00 N flip ATOM 0 H HIS B 12 15.574 -4.279 -4.203 1.00 0.00 H new ATOM 0 HA HIS B 12 13.052 -5.335 -5.193 1.00 0.00 H new ATOM 0 HB2 HIS B 12 14.204 -7.080 -4.386 1.00 0.00 H new ATOM 0 HB3 HIS B 12 15.231 -6.080 -3.379 1.00 0.00 H new ATOM 0 HD2 HIS B 12 11.925 -7.985 -3.381 1.00 0.00 H new ATOM 0 HE1 HIS B 12 12.655 -7.214 0.668 1.00 0.00 H new ATOM 0 HE2 HIS B 12 11.166 -8.437 -0.995 1.00 0.00 H new ATOM 914 N HIS B 13 13.163 -3.573 -2.392 1.00 0.00 N ATOM 915 CA HIS B 13 12.309 -2.804 -1.496 1.00 0.00 C ATOM 916 C HIS B 13 11.686 -1.634 -2.246 1.00 0.00 C ATOM 917 O HIS B 13 10.620 -1.150 -1.877 1.00 0.00 O ATOM 918 CB HIS B 13 13.090 -2.269 -0.297 1.00 0.00 C ATOM 919 CG HIS B 13 13.703 -3.323 0.562 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.141 -4.567 0.759 1.00 0.00 N ATOM 921 CD2 HIS B 13 14.838 -3.303 1.291 1.00 0.00 C ATOM 922 CE1 HIS B 13 13.908 -5.268 1.576 1.00 0.00 C ATOM 923 NE2 HIS B 13 14.945 -4.523 1.912 1.00 0.00 N ATOM 0 H HIS B 13 14.158 -3.543 -2.168 1.00 0.00 H new ATOM 0 HA HIS B 13 11.530 -3.473 -1.131 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.878 -1.609 -0.658 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.422 -1.663 0.315 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.533 -2.480 1.371 1.00 0.00 H new ATOM 0 HE1 HIS B 13 13.719 -6.277 1.911 1.00 0.00 H new ATOM 0 HE2 HIS B 13 15.703 -4.808 2.532 1.00 0.00 H new ATOM 932 N ALA B 14 12.359 -1.186 -3.304 1.00 0.00 N ATOM 933 CA ALA B 14 11.865 -0.077 -4.105 1.00 0.00 C ATOM 934 C ALA B 14 10.608 -0.488 -4.855 1.00 0.00 C ATOM 935 O ALA B 14 9.602 0.221 -4.842 1.00 0.00 O ATOM 936 CB ALA B 14 12.936 0.396 -5.078 1.00 0.00 C ATOM 0 H ALA B 14 13.246 -1.576 -3.623 1.00 0.00 H new ATOM 0 HA ALA B 14 11.617 0.750 -3.439 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.549 1.226 -5.669 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.814 0.725 -4.521 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.213 -0.424 -5.741 1.00 0.00 H new ATOM 942 N LYS B 15 10.668 -1.651 -5.495 1.00 0.00 N ATOM 943 CA LYS B 15 9.529 -2.170 -6.235 1.00 0.00 C ATOM 944 C LYS B 15 8.426 -2.623 -5.280 1.00 0.00 C ATOM 945 O LYS B 15 7.277 -2.795 -5.685 1.00 0.00 O ATOM 946 CB LYS B 15 9.960 -3.337 -7.125 1.00 0.00 C ATOM 947 CG LYS B 15 9.612 -3.145 -8.592 1.00 0.00 C ATOM 948 CD LYS B 15 9.878 -4.405 -9.398 1.00 0.00 C ATOM 949 CE LYS B 15 9.437 -4.246 -10.844 1.00 0.00 C ATOM 950 NZ LYS B 15 10.539 -3.744 -11.709 1.00 0.00 N ATOM 0 H LYS B 15 11.493 -2.250 -5.515 1.00 0.00 H new ATOM 0 HA LYS B 15 9.138 -1.370 -6.864 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.037 -3.476 -7.031 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.488 -4.251 -6.765 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.562 -2.868 -8.684 1.00 0.00 H new ATOM 0 HG3 LYS B 15 10.196 -2.321 -9.001 1.00 0.00 H new ATOM 0 HD2 LYS B 15 10.942 -4.641 -9.365 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.351 -5.245 -8.946 1.00 0.00 H new ATOM 0 HE2 LYS B 15 9.086 -5.205 -11.224 1.00 0.00 H new ATOM 0 HE3 LYS B 15 8.594 -3.556 -10.893 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 10.197 -3.649 -12.687 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 10.857 -2.817 -11.362 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 11.333 -4.415 -11.683 1.00 0.00 H new ATOM 964 N GLU B 16 8.781 -2.820 -4.009 1.00 0.00 N ATOM 965 CA GLU B 16 7.816 -3.255 -3.007 1.00 0.00 C ATOM 966 C GLU B 16 7.025 -2.076 -2.444 1.00 0.00 C ATOM 967 O GLU B 16 5.846 -2.214 -2.125 1.00 0.00 O ATOM 968 CB GLU B 16 8.527 -3.996 -1.872 1.00 0.00 C ATOM 969 CG GLU B 16 9.033 -5.373 -2.268 1.00 0.00 C ATOM 970 CD GLU B 16 7.940 -6.424 -2.242 1.00 0.00 C ATOM 971 OE1 GLU B 16 7.729 -7.036 -1.175 1.00 0.00 O ATOM 972 OE2 GLU B 16 7.297 -6.636 -3.293 1.00 0.00 O ATOM 0 H GLU B 16 9.727 -2.685 -3.653 1.00 0.00 H new ATOM 0 HA GLU B 16 7.114 -3.931 -3.495 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.368 -3.394 -1.527 1.00 0.00 H new ATOM 0 HB3 GLU B 16 7.842 -4.098 -1.030 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.462 -5.325 -3.269 1.00 0.00 H new ATOM 0 HG3 GLU B 16 9.834 -5.670 -1.592 1.00 0.00 H new ATOM 979 N ILE B 17 7.673 -0.919 -2.326 1.00 0.00 N ATOM 980 CA ILE B 17 7.005 0.268 -1.806 1.00 0.00 C ATOM 981 C ILE B 17 6.173 0.934 -2.894 1.00 0.00 C ATOM 982 O ILE B 17 5.132 1.531 -2.618 1.00 0.00 O ATOM 983 CB ILE B 17 8.016 1.282 -1.231 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.293 2.537 -0.720 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.068 1.639 -2.273 1.00 0.00 C ATOM 986 CD1 ILE B 17 6.922 3.528 -1.806 1.00 0.00 C ATOM 0 H ILE B 17 8.651 -0.780 -2.581 1.00 0.00 H new ATOM 0 HA ILE B 17 6.349 -0.056 -0.998 1.00 0.00 H new ATOM 0 HB ILE B 17 8.525 0.821 -0.384 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.386 2.232 -0.197 1.00 0.00 H new ATOM 0 HG13 ILE B 17 7.929 3.037 0.010 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.772 2.355 -1.849 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.603 0.738 -2.573 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.583 2.080 -3.144 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.416 4.384 -1.360 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.825 3.865 -2.315 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.258 3.048 -2.525 1.00 0.00 H new ATOM 998 N GLU B 18 6.631 0.813 -4.135 1.00 0.00 N ATOM 999 CA GLU B 18 5.921 1.391 -5.267 1.00 0.00 C ATOM 1000 C GLU B 18 4.791 0.469 -5.709 1.00 0.00 C ATOM 1001 O GLU B 18 3.718 0.928 -6.104 1.00 0.00 O ATOM 1002 CB GLU B 18 6.883 1.640 -6.432 1.00 0.00 C ATOM 1003 CG GLU B 18 6.541 2.874 -7.250 1.00 0.00 C ATOM 1004 CD GLU B 18 7.413 3.015 -8.482 1.00 0.00 C ATOM 1005 OE1 GLU B 18 8.576 3.450 -8.340 1.00 0.00 O ATOM 1006 OE2 GLU B 18 6.934 2.692 -9.589 1.00 0.00 O ATOM 0 H GLU B 18 7.490 0.320 -4.381 1.00 0.00 H new ATOM 0 HA GLU B 18 5.495 2.345 -4.956 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.895 1.743 -6.041 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.881 0.768 -7.087 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.495 2.826 -7.553 1.00 0.00 H new ATOM 0 HG3 GLU B 18 6.652 3.761 -6.627 1.00 0.00 H new ATOM 1013 N ARG B 19 5.037 -0.835 -5.629 1.00 0.00 N ATOM 1014 CA ARG B 19 4.036 -1.821 -6.011 1.00 0.00 C ATOM 1015 C ARG B 19 2.972 -1.940 -4.929 1.00 0.00 C ATOM 1016 O ARG B 19 1.804 -2.202 -5.217 1.00 0.00 O ATOM 1017 CB ARG B 19 4.691 -3.182 -6.253 1.00 0.00 C ATOM 1018 CG ARG B 19 3.738 -4.226 -6.813 1.00 0.00 C ATOM 1019 CD ARG B 19 3.993 -4.478 -8.290 1.00 0.00 C ATOM 1020 NE ARG B 19 3.355 -3.472 -9.134 1.00 0.00 N ATOM 1021 CZ ARG B 19 3.546 -3.384 -10.447 1.00 0.00 C ATOM 1022 NH1 ARG B 19 4.354 -4.239 -11.060 1.00 0.00 N ATOM 1023 NH2 ARG B 19 2.930 -2.441 -11.146 1.00 0.00 N ATOM 0 H ARG B 19 5.919 -1.231 -5.304 1.00 0.00 H new ATOM 0 HA ARG B 19 3.563 -1.491 -6.936 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.525 -3.057 -6.943 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.106 -3.548 -5.314 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.851 -5.158 -6.259 1.00 0.00 H new ATOM 0 HG3 ARG B 19 2.709 -3.894 -6.672 1.00 0.00 H new ATOM 0 HD2 ARG B 19 5.067 -4.480 -8.477 1.00 0.00 H new ATOM 0 HD3 ARG B 19 3.620 -5.466 -8.559 1.00 0.00 H new ATOM 0 HE ARG B 19 2.728 -2.800 -8.692 1.00 0.00 H new ATOM 0 HH11 ARG B 19 4.830 -4.965 -10.524 1.00 0.00 H new ATOM 0 HH12 ARG B 19 4.500 -4.170 -12.067 1.00 0.00 H new ATOM 0 HH21 ARG B 19 2.309 -1.782 -10.677 1.00 0.00 H new ATOM 0 HH22 ARG B 19 3.077 -2.374 -12.153 1.00 0.00 H new ATOM 1037 N LEU B 20 3.381 -1.731 -3.681 1.00 0.00 N ATOM 1038 CA LEU B 20 2.459 -1.801 -2.561 1.00 0.00 C ATOM 1039 C LEU B 20 1.543 -0.587 -2.563 1.00 0.00 C ATOM 1040 O LEU B 20 0.348 -0.697 -2.291 1.00 0.00 O ATOM 1041 CB LEU B 20 3.229 -1.879 -1.241 1.00 0.00 C ATOM 1042 CG LEU B 20 3.734 -3.273 -0.867 1.00 0.00 C ATOM 1043 CD1 LEU B 20 4.834 -3.179 0.179 1.00 0.00 C ATOM 1044 CD2 LEU B 20 2.588 -4.136 -0.361 1.00 0.00 C ATOM 0 H LEU B 20 4.344 -1.512 -3.424 1.00 0.00 H new ATOM 0 HA LEU B 20 1.853 -2.701 -2.663 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.082 -1.203 -1.295 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.585 -1.516 -0.440 1.00 0.00 H new ATOM 0 HG LEU B 20 4.149 -3.741 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.181 -4.181 0.433 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.665 -2.597 -0.219 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.445 -2.692 1.073 1.00 0.00 H new ATOM 0 HD21 LEU B 20 2.965 -5.125 -0.099 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.145 -3.672 0.520 1.00 0.00 H new ATOM 0 HD23 LEU B 20 1.832 -4.231 -1.141 1.00 0.00 H new ATOM 1056 N GLN B 21 2.112 0.573 -2.881 1.00 0.00 N ATOM 1057 CA GLN B 21 1.348 1.813 -2.929 1.00 0.00 C ATOM 1058 C GLN B 21 0.268 1.737 -4.002 1.00 0.00 C ATOM 1059 O GLN B 21 -0.868 2.159 -3.784 1.00 0.00 O ATOM 1060 CB GLN B 21 2.275 2.999 -3.202 1.00 0.00 C ATOM 1061 CG GLN B 21 1.552 4.334 -3.260 1.00 0.00 C ATOM 1062 CD GLN B 21 1.872 5.114 -4.520 1.00 0.00 C ATOM 1063 OE1 GLN B 21 1.010 5.313 -5.377 1.00 0.00 O ATOM 1064 NE2 GLN B 21 3.117 5.562 -4.640 1.00 0.00 N ATOM 0 H GLN B 21 3.101 0.678 -3.109 1.00 0.00 H new ATOM 0 HA GLN B 21 0.868 1.956 -1.961 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.037 3.041 -2.423 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.794 2.835 -4.147 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.477 4.164 -3.205 1.00 0.00 H new ATOM 0 HG3 GLN B 21 1.825 4.929 -2.389 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.800 5.374 -3.906 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.390 6.094 -5.466 1.00 0.00 H new ATOM 1073 N LYS B 22 0.627 1.194 -5.160 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.319 1.064 -6.263 1.00 0.00 C ATOM 1075 C LYS B 22 -1.460 0.125 -5.886 1.00 0.00 C ATOM 1076 O LYS B 22 -2.615 0.357 -6.247 1.00 0.00 O ATOM 1077 CB LYS B 22 0.394 0.544 -7.514 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.220 1.040 -8.813 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.601 -0.114 -9.725 1.00 0.00 C ATOM 1080 CE LYS B 22 -1.879 -0.794 -9.259 1.00 0.00 C ATOM 1081 NZ LYS B 22 -3.095 -0.093 -9.754 1.00 0.00 N ATOM 0 H LYS B 22 1.562 0.838 -5.359 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.735 2.049 -6.475 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.441 0.846 -7.478 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.376 -0.546 -7.506 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.104 1.639 -8.594 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.487 1.692 -9.325 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.733 0.253 -10.743 1.00 0.00 H new ATOM 0 HD3 LYS B 22 0.210 -0.841 -9.752 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -1.888 -1.827 -9.608 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -1.897 -0.825 -8.170 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -3.944 -0.588 -9.414 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -3.100 0.885 -9.400 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -3.092 -0.085 -10.794 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.129 -0.937 -5.157 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.124 -1.913 -4.730 1.00 0.00 C ATOM 1097 C GLU B 23 -3.141 -1.283 -3.781 1.00 0.00 C ATOM 1098 O GLU B 23 -4.336 -1.575 -3.854 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.443 -3.101 -4.050 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.790 -4.442 -4.677 1.00 0.00 C ATOM 1101 CD GLU B 23 -0.665 -4.995 -5.530 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -0.476 -4.493 -6.658 1.00 0.00 O ATOM 1103 OE2 GLU B 23 0.025 -5.930 -5.071 1.00 0.00 O ATOM 0 H GLU B 23 -0.178 -1.143 -4.850 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.653 -2.263 -5.616 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.363 -2.960 -4.088 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.726 -3.117 -2.997 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.029 -5.156 -3.889 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.685 -4.332 -5.289 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.662 -0.417 -2.893 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.544 0.245 -1.936 1.00 0.00 C ATOM 1112 C ILE B 24 -4.543 1.142 -2.671 1.00 0.00 C ATOM 1113 O ILE B 24 -5.714 1.223 -2.300 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.751 1.059 -0.858 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.560 2.531 -1.255 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.396 0.420 -0.587 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.731 3.407 -0.871 1.00 0.00 C ATOM 0 H ILE B 24 -1.678 -0.159 -2.816 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.090 -0.533 -1.402 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.352 1.037 0.051 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.657 2.914 -0.781 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.406 2.593 -2.332 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.863 1.002 0.165 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.540 -0.597 -0.223 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.814 0.397 -1.508 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.534 4.434 -1.179 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.633 3.047 -1.366 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.872 3.373 0.209 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.062 1.809 -3.717 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.901 2.695 -4.512 1.00 0.00 C ATOM 1131 C GLU B 25 -6.065 1.926 -5.123 1.00 0.00 C ATOM 1132 O GLU B 25 -7.204 2.390 -5.105 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.075 3.358 -5.617 1.00 0.00 C ATOM 1134 CG GLU B 25 -3.846 4.844 -5.395 1.00 0.00 C ATOM 1135 CD GLU B 25 -2.853 5.434 -6.378 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -2.363 4.684 -7.248 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -2.567 6.646 -6.278 1.00 0.00 O ATOM 0 H GLU B 25 -3.094 1.751 -4.032 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.301 3.468 -3.856 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.110 2.857 -5.689 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.580 3.215 -6.572 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -4.796 5.371 -5.483 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -3.485 5.005 -4.379 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.772 0.743 -5.655 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.801 -0.092 -6.261 1.00 0.00 C ATOM 1146 C ARG B 26 -7.918 -0.363 -5.262 1.00 0.00 C ATOM 1147 O ARG B 26 -9.098 -0.173 -5.563 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.199 -1.413 -6.745 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.215 -2.349 -7.378 1.00 0.00 C ATOM 1150 CD ARG B 26 -6.666 -3.760 -7.511 1.00 0.00 C ATOM 1151 NE ARG B 26 -5.396 -3.787 -8.231 1.00 0.00 N ATOM 1152 CZ ARG B 26 -4.737 -4.904 -8.520 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -5.227 -6.080 -8.150 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -3.588 -4.847 -9.179 1.00 0.00 N ATOM 0 H ARG B 26 -4.834 0.343 -5.678 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.216 0.439 -7.118 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.413 -1.200 -7.469 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -5.728 -1.918 -5.902 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.122 -2.366 -6.773 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -7.495 -1.972 -8.362 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.530 -4.191 -6.519 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -7.392 -4.384 -8.033 1.00 0.00 H new ATOM 0 HE ARG B 26 -4.992 -2.899 -8.529 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -6.111 -6.128 -7.643 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -4.720 -6.937 -8.373 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -3.208 -3.945 -9.465 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -3.084 -5.706 -9.400 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.536 -0.797 -4.065 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.505 -1.081 -3.014 1.00 0.00 C ATOM 1170 C HIS B 27 -9.219 0.196 -2.582 1.00 0.00 C ATOM 1171 O HIS B 27 -10.331 0.149 -2.055 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.812 -1.727 -1.812 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.232 -3.143 -1.569 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.435 -3.483 -0.986 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -7.603 -4.312 -1.837 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -9.526 -4.798 -0.902 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -8.428 -5.324 -1.412 1.00 0.00 N ATOM 0 H HIS B 27 -6.565 -0.959 -3.800 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.245 -1.776 -3.410 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.733 -1.698 -1.966 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.023 -1.136 -0.921 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -6.633 -4.427 -2.299 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -10.357 -5.349 -0.487 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -8.225 -6.321 -1.479 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.572 1.337 -2.808 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.144 2.627 -2.443 1.00 0.00 C ATOM 1188 C LYS B 28 -10.195 3.062 -3.457 1.00 0.00 C ATOM 1189 O LYS B 28 -11.102 3.831 -3.136 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.044 3.686 -2.343 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.472 4.938 -1.596 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.599 6.130 -2.532 1.00 0.00 C ATOM 1193 CE LYS B 28 -7.237 6.620 -2.996 1.00 0.00 C ATOM 1194 NZ LYS B 28 -7.294 7.199 -4.367 1.00 0.00 N ATOM 0 H LYS B 28 -7.651 1.393 -3.243 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.626 2.521 -1.471 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.178 3.252 -1.843 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.726 3.963 -3.348 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.427 4.759 -1.101 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.746 5.163 -0.815 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -9.201 5.852 -3.397 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -9.124 6.939 -2.024 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -6.865 7.371 -2.300 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -6.528 5.792 -2.981 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -6.346 7.522 -4.647 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -7.625 6.475 -5.036 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -7.951 8.005 -4.376 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.070 2.564 -4.683 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.011 2.899 -5.744 1.00 0.00 C ATOM 1210 C GLN B 29 -12.304 2.110 -5.582 1.00 0.00 C ATOM 1211 O GLN B 29 -13.396 2.636 -5.797 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.392 2.616 -7.114 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.253 3.080 -8.277 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.528 3.001 -9.606 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.848 2.165 -10.452 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -9.544 3.872 -9.797 1.00 0.00 N ATOM 0 H GLN B 29 -9.325 1.927 -4.966 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.241 3.962 -5.674 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.421 3.107 -7.173 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.214 1.545 -7.209 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.155 2.470 -8.323 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.571 4.108 -8.101 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -9.312 4.548 -9.069 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -9.020 3.865 -10.672 1.00 0.00 H new ATOM 1225 N SER B 30 -12.172 0.844 -5.201 1.00 0.00 N ATOM 1226 CA SER B 30 -13.331 -0.019 -5.007 1.00 0.00 C ATOM 1227 C SER B 30 -14.115 0.392 -3.765 1.00 0.00 C ATOM 1228 O SER B 30 -15.346 0.350 -3.754 1.00 0.00 O ATOM 1229 CB SER B 30 -12.892 -1.480 -4.890 1.00 0.00 C ATOM 1230 OG SER B 30 -11.803 -1.614 -3.993 1.00 0.00 O ATOM 0 H SER B 30 -11.275 0.393 -5.021 1.00 0.00 H new ATOM 0 HA SER B 30 -13.981 0.088 -5.875 1.00 0.00 H new ATOM 0 HB2 SER B 30 -13.728 -2.088 -4.545 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.607 -1.857 -5.872 1.00 0.00 H new ATOM 0 HG SER B 30 -11.542 -2.557 -3.934 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.396 0.790 -2.720 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.028 1.207 -1.475 1.00 0.00 C ATOM 1238 C ILE B 31 -14.631 2.600 -1.610 1.00 0.00 C ATOM 1239 O ILE B 31 -15.608 2.933 -0.939 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.019 1.200 -0.311 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.687 1.641 0.989 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.837 2.098 -0.632 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.564 0.575 1.604 1.00 0.00 C ATOM 0 H ILE B 31 -12.377 0.832 -2.711 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.822 0.492 -1.260 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.657 0.181 -0.178 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.917 1.926 1.706 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.288 2.530 0.797 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.132 2.083 0.200 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.342 1.739 -1.534 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.188 3.118 -0.792 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.007 0.955 2.525 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.355 0.306 0.904 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.963 -0.306 1.828 1.00 0.00 H new