USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=6 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= -4.16 F(o=-10!,f=-8.1) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.98 K(o=-8.1,f=-11!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.061) 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 27 HIS :FLIP no HD1:sc= -5.73! C(o=-7.1!,f=-5.7!) 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=-0.042) USER MOD Single : A 30 SER OG : rot 180:sc= 0.00364 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 27 HIS :FLIP no HE2:sc= -5.43! C(o=-6.6!,f=-5.4!) 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=-0.047) USER MOD Single : B 30 SER OG : rot 180:sc=0.000633 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.802 -2.987 2.448 1.00 0.00 N ATOM 205 CA HIS A 13 -12.066 -2.095 1.561 1.00 0.00 C ATOM 206 C HIS A 13 -11.536 -0.898 2.338 1.00 0.00 C ATOM 207 O HIS A 13 -10.535 -0.293 1.958 1.00 0.00 O ATOM 208 CB HIS A 13 -12.949 -1.600 0.417 1.00 0.00 C ATOM 209 CG HIS A 13 -13.627 -2.684 -0.353 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.091 -3.942 -0.530 1.00 0.00 N ATOM 211 CD2 HIS A 13 -14.809 -2.684 -1.007 1.00 0.00 C ATOM 212 CE1 HIS A 13 -13.918 -4.670 -1.263 1.00 0.00 C ATOM 213 NE2 HIS A 13 -14.968 -3.928 -1.563 1.00 0.00 N ATOM 0 HA HIS A 13 -11.233 -2.660 1.142 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.707 -0.931 0.823 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.339 -1.012 -0.268 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.501 -1.858 -1.079 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.761 -5.695 -1.564 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.768 -4.231 -2.118 1.00 0.00 H new ATOM 222 N ALA A 14 -12.218 -0.559 3.429 1.00 0.00 N ATOM 223 CA ALA A 14 -11.817 0.565 4.264 1.00 0.00 C ATOM 224 C ALA A 14 -10.527 0.243 5.001 1.00 0.00 C ATOM 225 O ALA A 14 -9.540 0.970 4.895 1.00 0.00 O ATOM 226 CB ALA A 14 -12.922 0.915 5.250 1.00 0.00 C ATOM 0 H ALA A 14 -13.052 -1.049 3.754 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.642 1.429 3.623 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.606 1.757 5.866 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.826 1.184 4.703 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.126 0.055 5.888 1.00 0.00 H new ATOM 232 N LYS A 15 -10.537 -0.864 5.735 1.00 0.00 N ATOM 233 CA LYS A 15 -9.359 -1.293 6.472 1.00 0.00 C ATOM 234 C LYS A 15 -8.253 -1.730 5.511 1.00 0.00 C ATOM 235 O LYS A 15 -7.097 -1.871 5.909 1.00 0.00 O ATOM 236 CB LYS A 15 -9.713 -2.441 7.419 1.00 0.00 C ATOM 237 CG LYS A 15 -9.707 -2.041 8.886 1.00 0.00 C ATOM 238 CD LYS A 15 -10.707 -2.859 9.689 1.00 0.00 C ATOM 239 CE LYS A 15 -11.069 -2.169 10.994 1.00 0.00 C ATOM 240 NZ LYS A 15 -12.276 -1.309 10.852 1.00 0.00 N ATOM 0 H LYS A 15 -11.346 -1.477 5.834 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.997 -0.449 7.060 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.700 -2.825 7.159 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.005 -3.256 7.270 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.707 -2.179 9.298 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.945 -0.981 8.977 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.609 -3.017 9.097 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.288 -3.843 9.900 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.247 -2.920 11.764 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.228 -1.562 11.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.489 -0.857 11.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.098 -0.577 10.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.085 -1.892 10.557 1.00 0.00 H new ATOM 254 N GLU A 16 -8.614 -1.944 4.244 1.00 0.00 N ATOM 255 CA GLU A 16 -7.651 -2.363 3.238 1.00 0.00 C ATOM 256 C GLU A 16 -6.919 -1.164 2.645 1.00 0.00 C ATOM 257 O GLU A 16 -5.738 -1.256 2.317 1.00 0.00 O ATOM 258 CB GLU A 16 -8.348 -3.152 2.128 1.00 0.00 C ATOM 259 CG GLU A 16 -8.475 -4.637 2.425 1.00 0.00 C ATOM 260 CD GLU A 16 -7.133 -5.299 2.672 1.00 0.00 C ATOM 261 OE1 GLU A 16 -6.686 -5.317 3.837 1.00 0.00 O ATOM 262 OE2 GLU A 16 -6.530 -5.797 1.699 1.00 0.00 O ATOM 0 H GLU A 16 -9.566 -1.833 3.896 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.917 -3.006 3.724 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.342 -2.736 1.967 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.794 -3.022 1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.111 -4.776 3.299 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.971 -5.130 1.589 1.00 0.00 H new ATOM 269 N ILE A 17 -7.618 -0.039 2.512 1.00 0.00 N ATOM 270 CA ILE A 17 -7.004 1.165 1.963 1.00 0.00 C ATOM 271 C ILE A 17 -6.146 1.851 3.019 1.00 0.00 C ATOM 272 O ILE A 17 -5.103 2.428 2.708 1.00 0.00 O ATOM 273 CB ILE A 17 -8.066 2.150 1.429 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.402 3.434 0.910 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.098 2.461 2.505 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.033 4.428 1.994 1.00 0.00 C ATOM 0 H ILE A 17 -8.599 0.063 2.774 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.374 0.861 1.127 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.584 1.680 0.593 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.501 3.166 0.358 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.077 3.918 0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.838 3.157 2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.594 1.540 2.811 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.602 2.909 3.366 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.570 5.305 1.541 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.932 4.729 2.532 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.332 3.965 2.689 1.00 0.00 H new ATOM 288 N GLU A 18 -6.583 1.770 4.270 1.00 0.00 N ATOM 289 CA GLU A 18 -5.847 2.372 5.374 1.00 0.00 C ATOM 290 C GLU A 18 -4.677 1.482 5.778 1.00 0.00 C ATOM 291 O GLU A 18 -3.587 1.968 6.082 1.00 0.00 O ATOM 292 CB GLU A 18 -6.771 2.599 6.572 1.00 0.00 C ATOM 293 CG GLU A 18 -6.989 4.066 6.902 1.00 0.00 C ATOM 294 CD GLU A 18 -5.756 4.720 7.493 1.00 0.00 C ATOM 295 OE1 GLU A 18 -4.635 4.322 7.116 1.00 0.00 O ATOM 296 OE2 GLU A 18 -5.912 5.631 8.333 1.00 0.00 O ATOM 0 H GLU A 18 -7.442 1.294 4.545 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.459 3.336 5.044 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.736 2.133 6.370 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.352 2.097 7.444 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.280 4.599 5.997 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.817 4.157 7.605 1.00 0.00 H new ATOM 303 N ARG A 19 -4.909 0.172 5.768 1.00 0.00 N ATOM 304 CA ARG A 19 -3.871 -0.786 6.126 1.00 0.00 C ATOM 305 C ARG A 19 -2.842 -0.898 5.010 1.00 0.00 C ATOM 306 O ARG A 19 -1.670 -1.181 5.258 1.00 0.00 O ATOM 307 CB ARG A 19 -4.484 -2.158 6.415 1.00 0.00 C ATOM 308 CG ARG A 19 -3.485 -3.170 6.949 1.00 0.00 C ATOM 309 CD ARG A 19 -4.001 -3.854 8.204 1.00 0.00 C ATOM 310 NE ARG A 19 -3.656 -3.112 9.414 1.00 0.00 N ATOM 311 CZ ARG A 19 -2.416 -3.004 9.882 1.00 0.00 C ATOM 312 NH1 ARG A 19 -1.411 -3.586 9.243 1.00 0.00 N ATOM 313 NH2 ARG A 19 -2.182 -2.312 10.988 1.00 0.00 N ATOM 0 H ARG A 19 -5.804 -0.248 5.517 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.373 -0.429 7.027 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.292 -2.041 7.138 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.929 -2.548 5.500 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.280 -3.919 6.184 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.541 -2.670 7.168 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.084 -3.959 8.140 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.586 -4.860 8.265 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.407 -2.652 9.928 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.588 -4.118 8.391 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.461 -3.502 9.603 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.953 -1.862 11.481 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.231 -2.230 11.346 1.00 0.00 H new ATOM 327 N LEU A 20 -3.284 -0.663 3.779 1.00 0.00 N ATOM 328 CA LEU A 20 -2.395 -0.726 2.630 1.00 0.00 C ATOM 329 C LEU A 20 -1.466 0.478 2.623 1.00 0.00 C ATOM 330 O LEU A 20 -0.281 0.361 2.314 1.00 0.00 O ATOM 331 CB LEU A 20 -3.197 -0.779 1.330 1.00 0.00 C ATOM 332 CG LEU A 20 -3.659 -2.176 0.911 1.00 0.00 C ATOM 333 CD1 LEU A 20 -4.823 -2.084 -0.064 1.00 0.00 C ATOM 334 CD2 LEU A 20 -2.506 -2.956 0.296 1.00 0.00 C ATOM 0 H LEU A 20 -4.251 -0.428 3.554 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.798 -1.635 2.704 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.073 -0.139 1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.590 -0.358 0.529 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.998 -2.708 1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.138 -3.087 -0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.655 -1.564 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.511 -1.534 -0.952 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.852 -3.947 0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.137 -2.427 -0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.702 -3.053 1.026 1.00 0.00 H new ATOM 346 N GLN A 21 -2.014 1.639 2.974 1.00 0.00 N ATOM 347 CA GLN A 21 -1.235 2.869 3.016 1.00 0.00 C ATOM 348 C GLN A 21 -0.110 2.759 4.038 1.00 0.00 C ATOM 349 O GLN A 21 1.031 3.129 3.764 1.00 0.00 O ATOM 350 CB GLN A 21 -2.135 4.059 3.356 1.00 0.00 C ATOM 351 CG GLN A 21 -1.379 5.367 3.520 1.00 0.00 C ATOM 352 CD GLN A 21 -2.251 6.581 3.267 1.00 0.00 C ATOM 353 OE1 GLN A 21 -2.285 7.115 2.159 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.965 7.022 4.297 1.00 0.00 N ATOM 0 H GLN A 21 -2.994 1.751 3.233 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.796 3.028 2.031 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.881 4.176 2.570 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.675 3.843 4.278 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.970 5.422 4.529 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.533 5.382 2.832 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.906 6.548 5.198 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.572 7.834 4.186 1.00 0.00 H new ATOM 363 N LYS A 22 -0.436 2.243 5.220 1.00 0.00 N ATOM 364 CA LYS A 22 0.555 2.083 6.278 1.00 0.00 C ATOM 365 C LYS A 22 1.645 1.104 5.853 1.00 0.00 C ATOM 366 O LYS A 22 2.819 1.283 6.178 1.00 0.00 O ATOM 367 CB LYS A 22 -0.114 1.595 7.563 1.00 0.00 C ATOM 368 CG LYS A 22 0.410 2.274 8.818 1.00 0.00 C ATOM 369 CD LYS A 22 0.825 1.257 9.870 1.00 0.00 C ATOM 370 CE LYS A 22 -0.381 0.692 10.602 1.00 0.00 C ATOM 371 NZ LYS A 22 -0.873 1.617 11.660 1.00 0.00 N ATOM 0 H LYS A 22 -1.375 1.930 5.468 1.00 0.00 H new ATOM 0 HA LYS A 22 1.014 3.054 6.464 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.188 1.764 7.490 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.034 0.519 7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.262 2.904 8.563 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.359 2.929 9.227 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.377 0.446 9.396 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.500 1.727 10.586 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.181 0.499 9.888 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.117 -0.265 11.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.696 1.195 12.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.118 1.781 12.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.149 2.522 11.229 1.00 0.00 H new ATOM 385 N GLU A 23 1.245 0.066 5.123 1.00 0.00 N ATOM 386 CA GLU A 23 2.184 -0.946 4.653 1.00 0.00 C ATOM 387 C GLU A 23 3.192 -0.349 3.674 1.00 0.00 C ATOM 388 O GLU A 23 4.371 -0.708 3.687 1.00 0.00 O ATOM 389 CB GLU A 23 1.431 -2.099 3.987 1.00 0.00 C ATOM 390 CG GLU A 23 1.681 -3.447 4.642 1.00 0.00 C ATOM 391 CD GLU A 23 0.586 -3.835 5.616 1.00 0.00 C ATOM 392 OE1 GLU A 23 -0.529 -4.160 5.157 1.00 0.00 O ATOM 393 OE2 GLU A 23 0.843 -3.813 6.838 1.00 0.00 O ATOM 0 H GLU A 23 0.277 -0.095 4.845 1.00 0.00 H new ATOM 0 HA GLU A 23 2.729 -1.325 5.517 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.362 -1.886 4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.722 -2.154 2.938 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.763 -4.212 3.870 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.636 -3.420 5.167 1.00 0.00 H new ATOM 400 N ILE A 24 2.725 0.563 2.825 1.00 0.00 N ATOM 401 CA ILE A 24 3.600 1.198 1.846 1.00 0.00 C ATOM 402 C ILE A 24 4.660 2.044 2.554 1.00 0.00 C ATOM 403 O ILE A 24 5.824 2.067 2.156 1.00 0.00 O ATOM 404 CB ILE A 24 2.805 2.052 0.804 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.678 3.525 1.223 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.420 1.463 0.568 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.872 4.363 0.821 1.00 0.00 C ATOM 0 H ILE A 24 1.755 0.876 2.795 1.00 0.00 H new ATOM 0 HA ILE A 24 4.096 0.405 1.287 1.00 0.00 H new ATOM 0 HB ILE A 24 3.377 2.021 -0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.778 3.947 0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.552 3.579 2.304 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.885 2.073 -0.160 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.517 0.446 0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.866 1.449 1.507 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.720 5.392 1.146 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.771 3.964 1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.986 4.338 -0.263 1.00 0.00 H new ATOM 419 N GLU A 25 4.239 2.733 3.612 1.00 0.00 N ATOM 420 CA GLU A 25 5.141 3.575 4.386 1.00 0.00 C ATOM 421 C GLU A 25 6.297 2.751 4.939 1.00 0.00 C ATOM 422 O GLU A 25 7.453 3.168 4.877 1.00 0.00 O ATOM 423 CB GLU A 25 4.387 4.254 5.530 1.00 0.00 C ATOM 424 CG GLU A 25 5.067 5.511 6.047 1.00 0.00 C ATOM 425 CD GLU A 25 4.813 6.716 5.162 1.00 0.00 C ATOM 426 OE1 GLU A 25 5.088 6.629 3.947 1.00 0.00 O ATOM 427 OE2 GLU A 25 4.339 7.746 5.685 1.00 0.00 O ATOM 0 H GLU A 25 3.277 2.723 3.951 1.00 0.00 H new ATOM 0 HA GLU A 25 5.544 4.343 3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.382 4.508 5.191 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.277 3.546 6.352 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.712 5.724 7.055 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.141 5.336 6.118 1.00 0.00 H new ATOM 434 N ARG A 26 5.976 1.577 5.474 1.00 0.00 N ATOM 435 CA ARG A 26 6.993 0.692 6.030 1.00 0.00 C ATOM 436 C ARG A 26 8.050 0.374 4.980 1.00 0.00 C ATOM 437 O ARG A 26 9.250 0.508 5.228 1.00 0.00 O ATOM 438 CB ARG A 26 6.353 -0.602 6.538 1.00 0.00 C ATOM 439 CG ARG A 26 6.722 -0.939 7.973 1.00 0.00 C ATOM 440 CD ARG A 26 7.895 -1.903 8.035 1.00 0.00 C ATOM 441 NE ARG A 26 7.524 -3.181 8.636 1.00 0.00 N ATOM 442 CZ ARG A 26 8.284 -4.269 8.578 1.00 0.00 C ATOM 443 NH1 ARG A 26 9.451 -4.234 7.950 1.00 0.00 N ATOM 444 NH2 ARG A 26 7.878 -5.395 9.150 1.00 0.00 N ATOM 0 H ARG A 26 5.023 1.218 5.534 1.00 0.00 H new ATOM 0 HA ARG A 26 7.471 1.199 6.868 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.269 -0.516 6.461 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.655 -1.426 5.891 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.973 -0.024 8.510 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.861 -1.379 8.477 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.277 -2.073 7.029 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.704 -1.453 8.611 1.00 0.00 H new ATOM 0 HE ARG A 26 6.632 -3.242 9.127 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.768 -3.370 7.510 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.032 -5.071 7.907 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.981 -5.426 9.635 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.463 -6.230 9.105 1.00 0.00 H new ATOM 458 N HIS A 27 7.596 -0.035 3.799 1.00 0.00 N ATOM 459 CA HIS A 27 8.503 -0.361 2.707 1.00 0.00 C ATOM 460 C HIS A 27 9.295 0.873 2.285 1.00 0.00 C ATOM 461 O HIS A 27 10.394 0.762 1.741 1.00 0.00 O ATOM 462 CB HIS A 27 7.723 -0.915 1.514 1.00 0.00 C ATOM 463 CG HIS A 27 7.805 -2.405 1.386 1.00 0.00 C ATOM 464 ND1 HIS A 27 6.921 -3.373 1.728 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 8.896 -3.056 0.851 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 7.491 -4.578 1.397 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 8.682 -4.360 0.869 1.00 0.00 N flip ATOM 0 H HIS A 27 6.607 -0.148 3.575 1.00 0.00 H new ATOM 0 HA HIS A 27 9.200 -1.123 3.056 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.677 -0.623 1.607 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.101 -0.458 0.599 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.787 -2.575 0.475 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.038 -5.547 1.545 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.326 -5.076 0.533 1.00 0.00 H new ATOM 476 N LYS A 28 8.728 2.049 2.543 1.00 0.00 N ATOM 477 CA LYS A 28 9.380 3.305 2.194 1.00 0.00 C ATOM 478 C LYS A 28 10.475 3.645 3.199 1.00 0.00 C ATOM 479 O LYS A 28 11.433 4.346 2.875 1.00 0.00 O ATOM 480 CB LYS A 28 8.353 4.438 2.141 1.00 0.00 C ATOM 481 CG LYS A 28 8.861 5.688 1.442 1.00 0.00 C ATOM 482 CD LYS A 28 8.437 6.949 2.178 1.00 0.00 C ATOM 483 CE LYS A 28 9.364 7.252 3.343 1.00 0.00 C ATOM 484 NZ LYS A 28 8.921 8.451 4.108 1.00 0.00 N ATOM 0 H LYS A 28 7.819 2.157 2.992 1.00 0.00 H new ATOM 0 HA LYS A 28 9.836 3.189 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.459 4.083 1.628 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.056 4.696 3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.948 5.652 1.375 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.480 5.716 0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.433 7.791 1.486 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.417 6.832 2.544 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.403 6.390 4.009 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.375 7.413 2.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.580 8.624 4.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.908 9.279 3.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.966 8.288 4.486 1.00 0.00 H new ATOM 498 N GLN A 29 10.326 3.142 4.421 1.00 0.00 N ATOM 499 CA GLN A 29 11.302 3.391 5.474 1.00 0.00 C ATOM 500 C GLN A 29 12.547 2.536 5.272 1.00 0.00 C ATOM 501 O GLN A 29 13.664 2.974 5.546 1.00 0.00 O ATOM 502 CB GLN A 29 10.689 3.105 6.847 1.00 0.00 C ATOM 503 CG GLN A 29 11.339 3.886 7.977 1.00 0.00 C ATOM 504 CD GLN A 29 10.454 4.999 8.502 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.341 4.755 8.969 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.944 6.231 8.427 1.00 0.00 N ATOM 0 H GLN A 29 9.538 2.560 4.705 1.00 0.00 H new ATOM 0 HA GLN A 29 11.591 4.441 5.426 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.625 3.342 6.817 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.772 2.039 7.058 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.581 3.204 8.792 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.280 4.310 7.626 1.00 0.00 H new ATOM 0 HE21 GLN A 29 11.871 6.388 8.032 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.393 7.020 8.764 1.00 0.00 H new ATOM 515 N SER A 30 12.349 1.315 4.787 1.00 0.00 N ATOM 516 CA SER A 30 13.459 0.402 4.546 1.00 0.00 C ATOM 517 C SER A 30 14.250 0.829 3.313 1.00 0.00 C ATOM 518 O SER A 30 15.479 0.783 3.304 1.00 0.00 O ATOM 519 CB SER A 30 12.945 -1.028 4.369 1.00 0.00 C ATOM 520 OG SER A 30 11.835 -1.279 5.212 1.00 0.00 O ATOM 0 H SER A 30 11.431 0.936 4.554 1.00 0.00 H new ATOM 0 HA SER A 30 14.120 0.434 5.412 1.00 0.00 H new ATOM 0 HB2 SER A 30 12.660 -1.189 3.329 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.743 -1.735 4.594 1.00 0.00 H new ATOM 0 HG SER A 30 11.524 -2.199 5.079 1.00 0.00 H new ATOM 526 N ILE A 31 13.533 1.245 2.274 1.00 0.00 N ATOM 527 CA ILE A 31 14.162 1.684 1.032 1.00 0.00 C ATOM 528 C ILE A 31 14.848 3.034 1.208 1.00 0.00 C ATOM 529 O ILE A 31 15.814 3.346 0.510 1.00 0.00 O ATOM 530 CB ILE A 31 13.131 1.782 -0.112 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.796 2.238 -1.412 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.009 2.741 0.262 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.589 1.153 -2.105 1.00 0.00 C ATOM 0 H ILE A 31 12.514 1.288 2.267 1.00 0.00 H new ATOM 0 HA ILE A 31 14.911 0.936 0.772 1.00 0.00 H new ATOM 0 HB ILE A 31 12.711 0.789 -0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 31 13.028 2.605 -2.093 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.458 3.077 -1.196 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.291 2.798 -0.556 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.507 2.381 1.160 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.424 3.731 0.450 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.030 1.552 -3.018 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.380 0.802 -1.443 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.929 0.322 -2.354 1.00 0.00 H new ATOM 545 N LYS A 32 14.347 3.832 2.146 1.00 0.00 N ATOM 546 CA LYS A 32 14.916 5.148 2.410 1.00 0.00 C ATOM 547 C LYS A 32 16.172 5.039 3.271 1.00 0.00 C ATOM 548 O LYS A 32 17.129 5.790 3.087 1.00 0.00 O ATOM 549 CB LYS A 32 13.886 6.043 3.102 1.00 0.00 C ATOM 550 CG LYS A 32 14.360 7.473 3.301 1.00 0.00 C ATOM 551 CD LYS A 32 13.570 8.446 2.441 1.00 0.00 C ATOM 552 CE LYS A 32 14.049 8.427 0.998 1.00 0.00 C ATOM 553 NZ LYS A 32 14.788 9.669 0.641 1.00 0.00 N ATOM 0 H LYS A 32 13.550 3.590 2.735 1.00 0.00 H new ATOM 0 HA LYS A 32 15.192 5.593 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.969 6.051 2.512 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.637 5.613 4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.259 7.748 4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.419 7.544 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.511 8.189 2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.668 9.454 2.845 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.695 7.563 0.841 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.193 8.310 0.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.097 9.616 -0.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.164 10.492 0.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.619 9.768 1.258 1.00 0.00 H new ATOM 567 N LYS A 33 16.162 4.097 4.208 1.00 0.00 N ATOM 568 CA LYS A 33 17.301 3.892 5.094 1.00 0.00 C ATOM 569 C LYS A 33 18.411 3.129 4.380 1.00 0.00 C ATOM 570 O LYS A 33 19.588 3.264 4.715 1.00 0.00 O ATOM 571 CB LYS A 33 16.870 3.131 6.350 1.00 0.00 C ATOM 572 CG LYS A 33 17.987 2.948 7.363 1.00 0.00 C ATOM 573 CD LYS A 33 17.760 1.715 8.224 1.00 0.00 C ATOM 574 CE LYS A 33 16.816 2.009 9.379 1.00 0.00 C ATOM 575 NZ LYS A 33 16.081 0.791 9.819 1.00 0.00 N ATOM 0 H LYS A 33 15.379 3.465 4.373 1.00 0.00 H new ATOM 0 HA LYS A 33 17.683 4.870 5.386 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.046 3.665 6.823 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.491 2.151 6.059 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.941 2.860 6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 33 18.051 3.831 7.999 1.00 0.00 H new ATOM 0 HD2 LYS A 33 17.349 0.913 7.611 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.714 1.361 8.614 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.383 2.414 10.217 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.102 2.775 9.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 15.448 1.033 10.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.520 0.419 9.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 16.761 0.069 10.131 1.00 0.00 H new ATOM 885 N SER B 11 16.576 -2.402 -4.735 1.00 0.00 N ATOM 886 CA SER B 11 15.687 -2.257 -5.881 1.00 0.00 C ATOM 887 C SER B 11 14.327 -2.886 -5.602 1.00 0.00 C ATOM 888 O SER B 11 13.325 -2.519 -6.217 1.00 0.00 O ATOM 889 CB SER B 11 16.313 -2.896 -7.121 1.00 0.00 C ATOM 890 OG SER B 11 16.462 -1.948 -8.164 1.00 0.00 O ATOM 0 HA SER B 11 15.542 -1.192 -6.062 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.286 -3.316 -6.866 1.00 0.00 H new ATOM 0 HB3 SER B 11 15.689 -3.722 -7.463 1.00 0.00 H new ATOM 0 HG SER B 11 16.866 -2.381 -8.945 1.00 0.00 H new ATOM 896 N HIS B 12 14.295 -3.836 -4.673 1.00 0.00 N ATOM 897 CA HIS B 12 13.056 -4.513 -4.322 1.00 0.00 C ATOM 898 C HIS B 12 12.189 -3.614 -3.433 1.00 0.00 C ATOM 899 O HIS B 12 10.984 -3.491 -3.655 1.00 0.00 O ATOM 900 CB HIS B 12 13.376 -5.877 -3.664 1.00 0.00 C ATOM 901 CG HIS B 12 12.661 -6.172 -2.376 1.00 0.00 C ATOM 902 ND1 HIS B 12 13.112 -6.183 -1.102 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 11.324 -6.505 -2.312 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 12.052 -6.520 -0.298 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 10.983 -6.708 -1.050 1.00 0.00 N flip ATOM 0 H HIS B 12 15.112 -4.153 -4.152 1.00 0.00 H new ATOM 0 HA HIS B 12 12.475 -4.714 -5.222 1.00 0.00 H new ATOM 0 HB2 HIS B 12 13.138 -6.666 -4.377 1.00 0.00 H new ATOM 0 HB3 HIS B 12 14.449 -5.926 -3.480 1.00 0.00 H new ATOM 0 HD2 HIS B 12 10.660 -6.587 -3.159 1.00 0.00 H new ATOM 0 HE1 HIS B 12 12.087 -6.616 0.777 1.00 0.00 H new ATOM 0 HE2 HIS B 12 10.054 -6.965 -0.716 1.00 0.00 H new ATOM 914 N HIS B 13 12.806 -2.977 -2.439 1.00 0.00 N ATOM 915 CA HIS B 13 12.069 -2.088 -1.549 1.00 0.00 C ATOM 916 C HIS B 13 11.540 -0.887 -2.323 1.00 0.00 C ATOM 917 O HIS B 13 10.538 -0.284 -1.942 1.00 0.00 O ATOM 918 CB HIS B 13 12.950 -1.602 -0.399 1.00 0.00 C ATOM 919 CG HIS B 13 13.617 -2.691 0.372 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.075 -3.948 0.543 1.00 0.00 N ATOM 921 CD2 HIS B 13 14.796 -2.696 1.031 1.00 0.00 C ATOM 922 CE1 HIS B 13 13.895 -4.680 1.277 1.00 0.00 C ATOM 923 NE2 HIS B 13 14.947 -3.943 1.584 1.00 0.00 N ATOM 0 H HIS B 13 13.802 -3.059 -2.233 1.00 0.00 H new ATOM 0 HA HIS B 13 11.234 -2.652 -1.133 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.715 -0.937 -0.800 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.340 -1.011 0.284 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.490 -1.872 1.108 1.00 0.00 H new ATOM 0 HE1 HIS B 13 13.733 -5.705 1.575 1.00 0.00 H new ATOM 0 HE2 HIS B 13 15.743 -4.251 2.142 1.00 0.00 H new ATOM 932 N ALA B 14 12.222 -0.547 -3.414 1.00 0.00 N ATOM 933 CA ALA B 14 11.820 0.580 -4.244 1.00 0.00 C ATOM 934 C ALA B 14 10.534 0.259 -4.988 1.00 0.00 C ATOM 935 O ALA B 14 9.547 0.987 -4.887 1.00 0.00 O ATOM 936 CB ALA B 14 12.928 0.940 -5.225 1.00 0.00 C ATOM 0 H ALA B 14 13.055 -1.037 -3.742 1.00 0.00 H new ATOM 0 HA ALA B 14 11.639 1.439 -3.598 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.611 1.784 -5.838 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.829 1.210 -4.674 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.138 0.084 -5.867 1.00 0.00 H new ATOM 942 N LYS B 15 10.546 -0.849 -5.722 1.00 0.00 N ATOM 943 CA LYS B 15 9.371 -1.277 -6.465 1.00 0.00 C ATOM 944 C LYS B 15 8.261 -1.716 -5.511 1.00 0.00 C ATOM 945 O LYS B 15 7.105 -1.851 -5.913 1.00 0.00 O ATOM 946 CB LYS B 15 9.730 -2.424 -7.413 1.00 0.00 C ATOM 947 CG LYS B 15 9.717 -2.026 -8.880 1.00 0.00 C ATOM 948 CD LYS B 15 10.712 -2.844 -9.687 1.00 0.00 C ATOM 949 CE LYS B 15 11.073 -2.152 -10.991 1.00 0.00 C ATOM 950 NZ LYS B 15 12.281 -1.293 -10.848 1.00 0.00 N ATOM 0 H LYS B 15 11.355 -1.464 -5.817 1.00 0.00 H new ATOM 0 HA LYS B 15 9.011 -0.432 -7.052 1.00 0.00 H new ATOM 0 HB2 LYS B 15 10.720 -2.801 -7.156 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.028 -3.244 -7.261 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.715 -2.165 -9.287 1.00 0.00 H new ATOM 0 HG3 LYS B 15 9.955 -0.966 -8.973 1.00 0.00 H new ATOM 0 HD2 LYS B 15 11.615 -3.006 -9.098 1.00 0.00 H new ATOM 0 HD3 LYS B 15 10.290 -3.826 -9.900 1.00 0.00 H new ATOM 0 HE2 LYS B 15 11.250 -2.901 -11.763 1.00 0.00 H new ATOM 0 HE3 LYS B 15 10.232 -1.543 -11.324 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 12.494 -0.839 -11.759 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 12.104 -0.562 -10.130 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 13.090 -1.877 -10.555 1.00 0.00 H new ATOM 964 N GLU B 16 8.617 -1.939 -4.245 1.00 0.00 N ATOM 965 CA GLU B 16 7.649 -2.362 -3.243 1.00 0.00 C ATOM 966 C GLU B 16 6.915 -1.164 -2.651 1.00 0.00 C ATOM 967 O GLU B 16 5.732 -1.255 -2.332 1.00 0.00 O ATOM 968 CB GLU B 16 8.343 -3.153 -2.132 1.00 0.00 C ATOM 969 CG GLU B 16 8.470 -4.637 -2.431 1.00 0.00 C ATOM 970 CD GLU B 16 7.130 -5.300 -2.679 1.00 0.00 C ATOM 971 OE1 GLU B 16 6.683 -5.316 -3.845 1.00 0.00 O ATOM 972 OE2 GLU B 16 6.526 -5.800 -1.707 1.00 0.00 O ATOM 0 H GLU B 16 9.569 -1.833 -3.894 1.00 0.00 H new ATOM 0 HA GLU B 16 6.917 -3.005 -3.733 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.337 -2.737 -1.968 1.00 0.00 H new ATOM 0 HB3 GLU B 16 7.787 -3.024 -1.204 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.106 -4.774 -3.305 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.966 -5.131 -1.595 1.00 0.00 H new ATOM 979 N ILE B 17 7.614 -0.041 -2.509 1.00 0.00 N ATOM 980 CA ILE B 17 7.002 1.163 -1.961 1.00 0.00 C ATOM 981 C ILE B 17 6.142 1.850 -3.015 1.00 0.00 C ATOM 982 O ILE B 17 5.098 2.424 -2.704 1.00 0.00 O ATOM 983 CB ILE B 17 8.064 2.148 -1.429 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.402 3.432 -0.908 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.093 2.459 -2.507 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.030 4.426 -1.990 1.00 0.00 C ATOM 0 H ILE B 17 8.597 0.059 -2.764 1.00 0.00 H new ATOM 0 HA ILE B 17 6.373 0.859 -1.125 1.00 0.00 H new ATOM 0 HB ILE B 17 8.583 1.677 -0.594 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.503 3.164 -0.353 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.079 3.916 -0.204 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.834 3.155 -2.113 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.588 1.538 -2.814 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.595 2.907 -3.367 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.569 5.303 -1.536 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.927 4.727 -2.531 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.327 3.964 -2.683 1.00 0.00 H new ATOM 998 N GLU B 18 6.583 1.775 -4.266 1.00 0.00 N ATOM 999 CA GLU B 18 5.847 2.377 -5.369 1.00 0.00 C ATOM 1000 C GLU B 18 4.674 1.490 -5.773 1.00 0.00 C ATOM 1001 O GLU B 18 3.585 1.980 -6.077 1.00 0.00 O ATOM 1002 CB GLU B 18 6.771 2.603 -6.567 1.00 0.00 C ATOM 1003 CG GLU B 18 6.993 4.070 -6.896 1.00 0.00 C ATOM 1004 CD GLU B 18 5.761 4.728 -7.484 1.00 0.00 C ATOM 1005 OE1 GLU B 18 4.638 4.330 -7.108 1.00 0.00 O ATOM 1006 OE2 GLU B 18 5.918 5.642 -8.321 1.00 0.00 O ATOM 0 H GLU B 18 7.445 1.304 -4.540 1.00 0.00 H new ATOM 0 HA GLU B 18 5.460 3.341 -5.038 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.734 2.135 -6.366 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.350 2.103 -7.439 1.00 0.00 H new ATOM 0 HG2 GLU B 18 7.287 4.601 -5.991 1.00 0.00 H new ATOM 0 HG3 GLU B 18 7.820 4.159 -7.601 1.00 0.00 H new ATOM 1013 N ARG B 19 4.902 0.180 -5.764 1.00 0.00 N ATOM 1014 CA ARG B 19 3.863 -0.775 -6.122 1.00 0.00 C ATOM 1015 C ARG B 19 2.836 -0.890 -5.004 1.00 0.00 C ATOM 1016 O ARG B 19 1.666 -1.183 -5.248 1.00 0.00 O ATOM 1017 CB ARG B 19 4.476 -2.147 -6.415 1.00 0.00 C ATOM 1018 CG ARG B 19 3.476 -3.158 -6.951 1.00 0.00 C ATOM 1019 CD ARG B 19 3.994 -3.842 -8.206 1.00 0.00 C ATOM 1020 NE ARG B 19 3.653 -3.099 -9.416 1.00 0.00 N ATOM 1021 CZ ARG B 19 2.415 -2.989 -9.887 1.00 0.00 C ATOM 1022 NH1 ARG B 19 1.408 -3.571 -9.252 1.00 0.00 N ATOM 1023 NH2 ARG B 19 2.184 -2.296 -10.994 1.00 0.00 N ATOM 0 H ARG B 19 5.796 -0.242 -5.513 1.00 0.00 H new ATOM 0 HA ARG B 19 3.362 -0.415 -7.021 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.283 -2.028 -7.138 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.922 -2.539 -5.501 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.269 -3.907 -6.186 1.00 0.00 H new ATOM 0 HG3 ARG B 19 2.533 -2.657 -7.171 1.00 0.00 H new ATOM 0 HD2 ARG B 19 5.077 -3.949 -8.140 1.00 0.00 H new ATOM 0 HD3 ARG B 19 3.578 -4.847 -8.269 1.00 0.00 H new ATOM 0 HE ARG B 19 4.406 -2.639 -9.928 1.00 0.00 H new ATOM 0 HH11 ARG B 19 1.582 -4.104 -8.400 1.00 0.00 H new ATOM 0 HH12 ARG B 19 0.459 -3.485 -9.615 1.00 0.00 H new ATOM 0 HH21 ARG B 19 2.957 -1.847 -11.485 1.00 0.00 H new ATOM 0 HH22 ARG B 19 1.233 -2.212 -11.354 1.00 0.00 H new ATOM 1037 N LEU B 20 3.280 -0.645 -3.775 1.00 0.00 N ATOM 1038 CA LEU B 20 2.394 -0.711 -2.623 1.00 0.00 C ATOM 1039 C LEU B 20 1.467 0.496 -2.608 1.00 0.00 C ATOM 1040 O LEU B 20 0.285 0.380 -2.287 1.00 0.00 O ATOM 1041 CB LEU B 20 3.203 -0.770 -1.327 1.00 0.00 C ATOM 1042 CG LEU B 20 3.661 -2.170 -0.912 1.00 0.00 C ATOM 1043 CD1 LEU B 20 4.822 -2.084 0.066 1.00 0.00 C ATOM 1044 CD2 LEU B 20 2.505 -2.948 -0.304 1.00 0.00 C ATOM 0 H LEU B 20 4.245 -0.400 -3.554 1.00 0.00 H new ATOM 0 HA LEU B 20 1.794 -1.618 -2.697 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.082 -0.134 -1.436 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.602 -0.348 -0.522 1.00 0.00 H new ATOM 0 HG LEU B 20 4.002 -2.700 -1.802 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.134 -3.089 0.350 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.657 -1.564 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.509 -1.537 0.955 1.00 0.00 H new ATOM 0 HD21 LEU B 20 2.847 -3.941 -0.014 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.134 -2.421 0.575 1.00 0.00 H new ATOM 0 HD23 LEU B 20 1.703 -3.040 -1.037 1.00 0.00 H new ATOM 1056 N GLN B 21 2.011 1.655 -2.967 1.00 0.00 N ATOM 1057 CA GLN B 21 1.232 2.885 -3.005 1.00 0.00 C ATOM 1058 C GLN B 21 0.108 2.776 -4.029 1.00 0.00 C ATOM 1059 O GLN B 21 -1.033 3.148 -3.756 1.00 0.00 O ATOM 1060 CB GLN B 21 2.133 4.075 -3.339 1.00 0.00 C ATOM 1061 CG GLN B 21 1.376 5.383 -3.505 1.00 0.00 C ATOM 1062 CD GLN B 21 2.248 6.598 -3.254 1.00 0.00 C ATOM 1063 OE1 GLN B 21 2.275 7.139 -2.149 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.967 7.032 -4.283 1.00 0.00 N ATOM 0 H GLN B 21 2.989 1.767 -3.236 1.00 0.00 H new ATOM 0 HA GLN B 21 0.791 3.042 -2.020 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.875 4.192 -2.549 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.678 3.861 -4.258 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.967 5.436 -4.514 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.531 5.399 -2.817 1.00 0.00 H new ATOM 0 HE21 GLN B 21 2.913 6.552 -5.181 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.573 7.845 -4.175 1.00 0.00 H new ATOM 1073 N LYS B 22 0.437 2.260 -5.210 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.552 2.100 -6.269 1.00 0.00 C ATOM 1075 C LYS B 22 -1.641 1.119 -5.847 1.00 0.00 C ATOM 1076 O LYS B 22 -2.816 1.300 -6.172 1.00 0.00 O ATOM 1077 CB LYS B 22 0.120 1.613 -7.554 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.404 2.292 -8.810 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.818 1.275 -9.861 1.00 0.00 C ATOM 1080 CE LYS B 22 0.388 0.710 -10.595 1.00 0.00 C ATOM 1081 NZ LYS B 22 0.876 1.636 -11.654 1.00 0.00 N ATOM 0 H LYS B 22 1.376 1.947 -5.456 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.012 3.071 -6.455 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.194 1.784 -7.480 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.026 0.537 -7.645 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.257 2.922 -8.556 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.365 2.947 -9.219 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -1.369 0.463 -9.386 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -1.494 1.744 -10.576 1.00 0.00 H new ATOM 0 HE2 LYS B 22 1.190 0.518 -9.882 1.00 0.00 H new ATOM 0 HE3 LYS B 22 0.124 -0.248 -11.043 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 1.699 1.215 -12.131 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 0.119 1.799 -12.348 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 1.152 2.542 -11.223 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.242 0.081 -5.121 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.181 -0.933 -4.653 1.00 0.00 C ATOM 1097 C GLU B 23 -3.193 -0.337 -3.676 1.00 0.00 C ATOM 1098 O GLU B 23 -4.372 -0.690 -3.698 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.429 -2.085 -3.984 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.677 -3.434 -4.638 1.00 0.00 C ATOM 1101 CD GLU B 23 -0.584 -3.819 -5.615 1.00 0.00 C ATOM 1102 OE1 GLU B 23 0.532 -4.146 -5.157 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -0.842 -3.794 -6.836 1.00 0.00 O ATOM 0 H GLU B 23 -0.274 -0.081 -4.843 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.723 -1.313 -5.519 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.360 -1.871 -4.005 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.722 -2.139 -2.936 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -1.754 -4.199 -3.866 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.634 -3.410 -5.160 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.727 0.569 -2.821 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.606 1.204 -1.843 1.00 0.00 C ATOM 1112 C ILE B 24 -4.664 2.050 -2.555 1.00 0.00 C ATOM 1113 O ILE B 24 -5.829 2.072 -2.158 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.815 2.058 -0.799 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.685 3.531 -1.218 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.434 1.467 -0.555 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.878 4.371 -0.817 1.00 0.00 C ATOM 0 H ILE B 24 -1.756 0.878 -2.785 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.103 0.411 -1.285 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.391 2.030 0.126 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.785 3.952 -0.770 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.557 3.585 -2.299 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.901 2.077 0.174 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.535 0.451 -0.174 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.875 1.449 -1.491 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.724 5.400 -1.142 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.778 3.973 -1.287 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.993 4.346 0.267 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.241 2.740 -3.611 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.142 3.582 -4.386 1.00 0.00 C ATOM 1131 C GLU B 25 -6.297 2.759 -4.942 1.00 0.00 C ATOM 1132 O GLU B 25 -7.454 3.174 -4.881 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.385 4.261 -5.529 1.00 0.00 C ATOM 1134 CG GLU B 25 -5.064 5.520 -6.044 1.00 0.00 C ATOM 1135 CD GLU B 25 -4.811 6.723 -5.156 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -5.087 6.632 -3.941 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -4.336 7.755 -5.676 1.00 0.00 O ATOM 0 H GLU B 25 -3.278 2.731 -3.948 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.546 4.350 -3.726 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.380 4.513 -5.189 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.276 3.554 -6.352 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -4.707 5.735 -7.051 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -6.138 5.346 -6.117 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.976 1.585 -5.477 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.991 0.699 -6.035 1.00 0.00 C ATOM 1146 C ARG B 26 -8.050 0.381 -4.987 1.00 0.00 C ATOM 1147 O ARG B 26 -9.250 0.516 -5.237 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.352 -0.594 -6.543 1.00 0.00 C ATOM 1149 CG ARG B 26 -6.718 -0.929 -7.980 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.892 -1.892 -8.044 1.00 0.00 C ATOM 1151 NE ARG B 26 -7.521 -3.168 -8.647 1.00 0.00 N ATOM 1152 CZ ARG B 26 -8.282 -4.257 -8.593 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -9.449 -4.222 -7.965 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -7.875 -5.381 -9.167 1.00 0.00 N ATOM 0 H ARG B 26 -5.023 1.226 -5.536 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.467 1.207 -6.874 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.268 -0.510 -6.463 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.656 -1.418 -5.898 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -6.967 -0.013 -8.516 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -5.857 -1.369 -8.483 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -8.275 -2.064 -7.038 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -8.700 -1.441 -8.620 1.00 0.00 H new ATOM 0 HE ARG B 26 -6.628 -3.228 -9.137 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -9.764 -3.359 -7.522 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -10.032 -5.058 -7.924 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -6.977 -5.411 -9.651 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -8.460 -6.216 -9.125 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.598 -0.030 -3.806 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.506 -0.355 -2.715 1.00 0.00 C ATOM 1170 C HIS B 27 -9.297 0.879 -2.292 1.00 0.00 C ATOM 1171 O HIS B 27 -10.394 0.769 -1.746 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.728 -0.912 -1.522 1.00 0.00 C ATOM 1173 CG HIS B 27 -7.810 -2.402 -1.398 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -6.927 -3.370 -1.743 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -8.901 -3.055 -0.865 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -7.497 -4.576 -1.415 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -8.687 -4.359 -0.886 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.610 -0.145 -3.582 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.204 -1.115 -3.066 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.682 -0.620 -1.612 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.108 -0.458 -0.607 1.00 0.00 H new ATOM 0 HD1 HIS B 27 -6.010 -3.229 -2.167 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -9.792 -2.575 -0.489 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -7.045 -5.545 -1.566 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.730 2.055 -2.550 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.379 3.311 -2.200 1.00 0.00 C ATOM 1188 C LYS B 28 -10.474 3.653 -3.206 1.00 0.00 C ATOM 1189 O LYS B 28 -11.431 4.357 -2.881 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.350 4.443 -2.144 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.859 5.692 -1.443 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.435 6.954 -2.177 1.00 0.00 C ATOM 1193 CE LYS B 28 -9.364 7.259 -3.342 1.00 0.00 C ATOM 1194 NZ LYS B 28 -8.922 8.460 -4.104 1.00 0.00 N ATOM 0 H LYS B 28 -7.821 2.162 -3.001 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.835 3.196 -1.217 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.457 4.086 -1.631 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.051 4.702 -3.160 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.946 5.656 -1.377 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.478 5.718 -0.422 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.430 7.795 -1.484 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.415 6.838 -2.544 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -9.403 6.399 -4.010 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -10.375 7.418 -2.968 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -9.581 8.635 -4.889 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -8.909 9.286 -3.473 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -7.967 8.299 -4.483 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.326 3.150 -4.427 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.301 3.402 -5.480 1.00 0.00 C ATOM 1210 C GLN B 29 -12.545 2.547 -5.280 1.00 0.00 C ATOM 1211 O GLN B 29 -13.662 2.988 -5.550 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.687 3.119 -6.852 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.336 3.900 -7.982 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.450 5.015 -8.504 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.337 4.772 -8.971 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.941 6.246 -8.425 1.00 0.00 N ATOM 0 H GLN B 29 -9.540 2.565 -4.711 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.591 4.452 -5.431 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.624 3.357 -6.821 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.769 2.053 -7.064 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.576 3.219 -8.799 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.278 4.323 -7.632 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -11.869 6.401 -8.030 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.390 7.037 -8.759 1.00 0.00 H new ATOM 1225 N SER B 30 -12.347 1.323 -4.802 1.00 0.00 N ATOM 1226 CA SER B 30 -13.458 0.410 -4.563 1.00 0.00 C ATOM 1227 C SER B 30 -14.249 0.834 -3.330 1.00 0.00 C ATOM 1228 O SER B 30 -15.478 0.786 -3.320 1.00 0.00 O ATOM 1229 CB SER B 30 -12.944 -1.021 -4.389 1.00 0.00 C ATOM 1230 OG SER B 30 -11.834 -1.270 -5.233 1.00 0.00 O ATOM 0 H SER B 30 -11.429 0.941 -4.573 1.00 0.00 H new ATOM 0 HA SER B 30 -14.119 0.445 -5.429 1.00 0.00 H new ATOM 0 HB2 SER B 30 -12.659 -1.184 -3.350 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.743 -1.728 -4.615 1.00 0.00 H new ATOM 0 HG SER B 30 -11.523 -2.190 -5.102 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.532 1.249 -2.291 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.161 1.685 -1.048 1.00 0.00 C ATOM 1238 C ILE B 31 -14.851 3.035 -1.222 1.00 0.00 C ATOM 1239 O ILE B 31 -15.819 3.341 -0.527 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.130 1.786 0.095 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.800 2.239 1.393 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.012 2.749 -0.277 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.617 1.161 2.065 1.00 0.00 C ATOM 0 H ILE B 31 -12.513 1.293 -2.285 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.907 0.934 -0.789 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.703 0.795 0.252 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -13.033 2.585 2.085 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.445 3.091 1.180 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.294 2.807 0.541 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.509 2.393 -1.176 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.431 3.738 -0.463 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.061 1.557 2.978 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.407 0.830 1.391 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.973 0.317 2.311 1.00 0.00 H new