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= -3.14 F(o=-8!,f=-6.3) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.11 K(o=-6.3,f=-9.8!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.012) 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+ -165:sc= 0 (180deg=-0.0491) USER MOD Single : A 27 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc=-0.00226 (180deg=-0.00226) USER MOD Single : A 29 GLN : amide:sc= -0.259 K(o=-0.26,f=-2.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 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+ -165:sc= 0 (180deg=-0.0481) USER MOD Single : B 27 HIS : no HD1:sc= -0.844 X(o=-0.84,f=-1.2) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= -0.183 K(o=-0.18,f=-2.6!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.740 -3.097 2.705 1.00 0.00 N ATOM 205 CA HIS A 13 -12.018 -2.253 1.760 1.00 0.00 C ATOM 206 C HIS A 13 -11.555 -0.972 2.437 1.00 0.00 C ATOM 207 O HIS A 13 -10.552 -0.381 2.045 1.00 0.00 O ATOM 208 CB HIS A 13 -12.889 -1.899 0.557 1.00 0.00 C ATOM 209 CG HIS A 13 -13.418 -3.080 -0.186 1.00 0.00 C ATOM 210 ND1 HIS A 13 -12.760 -4.289 -0.261 1.00 0.00 N ATOM 211 CD2 HIS A 13 -14.552 -3.223 -0.901 1.00 0.00 C ATOM 212 CE1 HIS A 13 -13.470 -5.127 -0.997 1.00 0.00 C ATOM 213 NE2 HIS A 13 -14.562 -4.504 -1.396 1.00 0.00 N ATOM 0 HA HIS A 13 -11.152 -2.816 1.413 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.728 -1.292 0.897 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.308 -1.283 -0.129 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.311 -2.470 -1.056 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.202 -6.147 -1.231 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.295 -4.908 -1.978 1.00 0.00 H new ATOM 222 N ALA A 14 -12.297 -0.544 3.455 1.00 0.00 N ATOM 223 CA ALA A 14 -11.957 0.670 4.184 1.00 0.00 C ATOM 224 C ALA A 14 -10.660 0.479 4.956 1.00 0.00 C ATOM 225 O ALA A 14 -9.703 1.231 4.776 1.00 0.00 O ATOM 226 CB ALA A 14 -13.086 1.058 5.126 1.00 0.00 C ATOM 0 H ALA A 14 -13.134 -1.019 3.791 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.815 1.477 3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.816 1.967 5.663 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.996 1.233 4.551 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.257 0.252 5.840 1.00 0.00 H new ATOM 232 N LYS A 15 -10.629 -0.545 5.801 1.00 0.00 N ATOM 233 CA LYS A 15 -9.437 -0.844 6.580 1.00 0.00 C ATOM 234 C LYS A 15 -8.305 -1.323 5.670 1.00 0.00 C ATOM 235 O LYS A 15 -7.150 -1.387 6.087 1.00 0.00 O ATOM 236 CB LYS A 15 -9.746 -1.906 7.637 1.00 0.00 C ATOM 237 CG LYS A 15 -9.952 -3.298 7.060 1.00 0.00 C ATOM 238 CD LYS A 15 -8.924 -4.281 7.597 1.00 0.00 C ATOM 239 CE LYS A 15 -9.580 -5.562 8.086 1.00 0.00 C ATOM 240 NZ LYS A 15 -8.916 -6.093 9.309 1.00 0.00 N ATOM 0 H LYS A 15 -11.412 -1.178 5.963 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.117 0.070 7.081 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.929 -1.938 8.358 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.642 -1.612 8.184 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.955 -3.649 7.303 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.884 -3.256 5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.201 -4.516 6.816 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.370 -3.820 8.415 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.633 -5.373 8.297 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.543 -6.313 7.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.392 -6.967 9.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.918 -6.297 9.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.974 -5.386 10.070 1.00 0.00 H new ATOM 254 N GLU A 16 -8.646 -1.662 4.425 1.00 0.00 N ATOM 255 CA GLU A 16 -7.657 -2.135 3.465 1.00 0.00 C ATOM 256 C GLU A 16 -6.938 -0.969 2.796 1.00 0.00 C ATOM 257 O GLU A 16 -5.748 -1.058 2.503 1.00 0.00 O ATOM 258 CB GLU A 16 -8.323 -3.014 2.406 1.00 0.00 C ATOM 259 CG GLU A 16 -8.156 -4.503 2.659 1.00 0.00 C ATOM 260 CD GLU A 16 -6.703 -4.909 2.809 1.00 0.00 C ATOM 261 OE1 GLU A 16 -6.039 -5.129 1.775 1.00 0.00 O ATOM 262 OE2 GLU A 16 -6.230 -5.007 3.961 1.00 0.00 O ATOM 0 H GLU A 16 -9.598 -1.617 4.062 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.919 -2.726 4.008 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.386 -2.778 2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.905 -2.771 1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.701 -4.778 3.562 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.602 -5.060 1.835 1.00 0.00 H new ATOM 269 N ILE A 17 -7.659 0.126 2.558 1.00 0.00 N ATOM 270 CA ILE A 17 -7.062 1.298 1.929 1.00 0.00 C ATOM 271 C ILE A 17 -6.202 2.061 2.931 1.00 0.00 C ATOM 272 O ILE A 17 -5.163 2.618 2.576 1.00 0.00 O ATOM 273 CB ILE A 17 -8.141 2.233 1.337 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.507 3.516 0.774 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.201 2.558 2.382 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.189 4.565 1.821 1.00 0.00 C ATOM 0 H ILE A 17 -8.648 0.224 2.789 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.432 0.949 1.111 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.628 1.713 0.512 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.589 3.253 0.249 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.183 3.948 0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.952 3.217 1.946 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.677 1.636 2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.733 3.053 3.233 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.745 5.437 1.340 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.106 4.860 2.331 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.487 4.154 2.546 1.00 0.00 H new ATOM 288 N GLU A 18 -6.636 2.071 4.186 1.00 0.00 N ATOM 289 CA GLU A 18 -5.898 2.754 5.239 1.00 0.00 C ATOM 290 C GLU A 18 -4.697 1.922 5.674 1.00 0.00 C ATOM 291 O GLU A 18 -3.617 2.457 5.931 1.00 0.00 O ATOM 292 CB GLU A 18 -6.807 3.029 6.438 1.00 0.00 C ATOM 293 CG GLU A 18 -6.737 4.462 6.939 1.00 0.00 C ATOM 294 CD GLU A 18 -7.691 4.725 8.088 1.00 0.00 C ATOM 295 OE1 GLU A 18 -8.758 4.076 8.134 1.00 0.00 O ATOM 296 OE2 GLU A 18 -7.372 5.579 8.941 1.00 0.00 O ATOM 0 H GLU A 18 -7.493 1.615 4.498 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.541 3.705 4.845 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.836 2.799 6.163 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.536 2.355 7.251 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.719 4.682 7.260 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.966 5.142 6.118 1.00 0.00 H new ATOM 303 N ARG A 19 -4.889 0.609 5.747 1.00 0.00 N ATOM 304 CA ARG A 19 -3.818 -0.295 6.142 1.00 0.00 C ATOM 305 C ARG A 19 -2.799 -0.440 5.021 1.00 0.00 C ATOM 306 O ARG A 19 -1.621 -0.702 5.268 1.00 0.00 O ATOM 307 CB ARG A 19 -4.386 -1.665 6.517 1.00 0.00 C ATOM 308 CG ARG A 19 -5.127 -1.676 7.844 1.00 0.00 C ATOM 309 CD ARG A 19 -4.190 -1.394 9.006 1.00 0.00 C ATOM 310 NE ARG A 19 -4.876 -1.468 10.293 1.00 0.00 N ATOM 311 CZ ARG A 19 -4.246 -1.569 11.459 1.00 0.00 C ATOM 312 NH1 ARG A 19 -2.922 -1.608 11.498 1.00 0.00 N ATOM 313 NH2 ARG A 19 -4.940 -1.630 12.587 1.00 0.00 N ATOM 0 H ARG A 19 -5.775 0.149 5.538 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.318 0.128 7.014 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.064 -1.996 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.571 -2.387 6.560 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.920 -0.929 7.825 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.605 -2.645 7.987 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.369 -2.110 8.991 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.751 -0.404 8.886 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.896 -1.441 10.297 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.385 -1.560 10.632 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.440 -1.686 12.394 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.959 -1.599 12.561 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.455 -1.708 13.481 1.00 0.00 H new ATOM 327 N LEU A 20 -3.254 -0.257 3.786 1.00 0.00 N ATOM 328 CA LEU A 20 -2.375 -0.355 2.632 1.00 0.00 C ATOM 329 C LEU A 20 -1.452 0.854 2.573 1.00 0.00 C ATOM 330 O LEU A 20 -0.264 0.726 2.277 1.00 0.00 O ATOM 331 CB LEU A 20 -3.190 -0.457 1.339 1.00 0.00 C ATOM 332 CG LEU A 20 -3.430 -1.882 0.829 1.00 0.00 C ATOM 333 CD1 LEU A 20 -3.799 -2.813 1.973 1.00 0.00 C ATOM 334 CD2 LEU A 20 -4.516 -1.887 -0.236 1.00 0.00 C ATOM 0 H LEU A 20 -4.225 -0.040 3.561 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.773 -1.258 2.733 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.156 0.022 1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.678 0.109 0.560 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.504 -2.246 0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.964 -3.818 1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.988 -2.834 2.701 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.709 -2.455 2.454 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.675 -2.906 -0.589 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.443 -1.501 0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.209 -1.258 -1.072 1.00 0.00 H new ATOM 346 N GLN A 21 -2.007 2.026 2.867 1.00 0.00 N ATOM 347 CA GLN A 21 -1.231 3.260 2.858 1.00 0.00 C ATOM 348 C GLN A 21 -0.110 3.196 3.889 1.00 0.00 C ATOM 349 O GLN A 21 1.041 3.517 3.592 1.00 0.00 O ATOM 350 CB GLN A 21 -2.136 4.460 3.142 1.00 0.00 C ATOM 351 CG GLN A 21 -1.563 5.782 2.658 1.00 0.00 C ATOM 352 CD GLN A 21 -2.581 6.905 2.693 1.00 0.00 C ATOM 353 OE1 GLN A 21 -3.127 7.296 1.660 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.842 7.430 3.884 1.00 0.00 N ATOM 0 H GLN A 21 -2.989 2.146 3.114 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.788 3.378 1.869 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.103 4.296 2.666 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.316 4.523 4.215 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.708 6.052 3.278 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.194 5.663 1.639 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.366 7.075 4.713 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.519 8.189 3.970 1.00 0.00 H new ATOM 363 N LYS A 22 -0.452 2.773 5.104 1.00 0.00 N ATOM 364 CA LYS A 22 0.530 2.664 6.175 1.00 0.00 C ATOM 365 C LYS A 22 1.591 1.626 5.826 1.00 0.00 C ATOM 366 O LYS A 22 2.751 1.750 6.220 1.00 0.00 O ATOM 367 CB LYS A 22 -0.157 2.288 7.490 1.00 0.00 C ATOM 368 CG LYS A 22 0.560 2.815 8.722 1.00 0.00 C ATOM 369 CD LYS A 22 0.288 1.945 9.939 1.00 0.00 C ATOM 370 CE LYS A 22 1.320 0.838 10.074 1.00 0.00 C ATOM 371 NZ LYS A 22 1.032 -0.051 11.234 1.00 0.00 N ATOM 0 H LYS A 22 -1.399 2.501 5.369 1.00 0.00 H new ATOM 0 HA LYS A 22 1.016 3.633 6.294 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.177 2.673 7.481 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.227 1.202 7.557 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.633 2.852 8.532 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.237 3.836 8.924 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.295 2.562 10.838 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.708 1.508 9.860 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.339 0.246 9.159 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.311 1.277 10.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.872 -0.625 11.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.788 0.528 12.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.235 -0.677 11.002 1.00 0.00 H new ATOM 385 N GLU A 23 1.184 0.602 5.083 1.00 0.00 N ATOM 386 CA GLU A 23 2.095 -0.460 4.678 1.00 0.00 C ATOM 387 C GLU A 23 3.124 0.056 3.677 1.00 0.00 C ATOM 388 O GLU A 23 4.282 -0.365 3.690 1.00 0.00 O ATOM 389 CB GLU A 23 1.315 -1.625 4.065 1.00 0.00 C ATOM 390 CG GLU A 23 2.003 -2.971 4.226 1.00 0.00 C ATOM 391 CD GLU A 23 3.483 -2.913 3.902 1.00 0.00 C ATOM 392 OE1 GLU A 23 3.836 -3.042 2.711 1.00 0.00 O ATOM 393 OE2 GLU A 23 4.289 -2.737 4.840 1.00 0.00 O ATOM 0 H GLU A 23 0.227 0.486 4.749 1.00 0.00 H new ATOM 0 HA GLU A 23 2.621 -0.809 5.567 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.329 -1.673 4.526 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.161 -1.430 3.004 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.873 -3.321 5.250 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.521 -3.701 3.576 1.00 0.00 H new ATOM 400 N ILE A 24 2.700 0.974 2.814 1.00 0.00 N ATOM 401 CA ILE A 24 3.597 1.541 1.813 1.00 0.00 C ATOM 402 C ILE A 24 4.685 2.375 2.493 1.00 0.00 C ATOM 403 O ILE A 24 5.857 2.315 2.120 1.00 0.00 O ATOM 404 CB ILE A 24 2.834 2.383 0.738 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.779 3.878 1.090 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.422 1.850 0.536 1.00 0.00 C ATOM 407 CD1 ILE A 24 4.049 4.619 0.730 1.00 0.00 C ATOM 0 H ILE A 24 1.748 1.339 2.787 1.00 0.00 H new ATOM 0 HA ILE A 24 4.065 0.711 1.283 1.00 0.00 H new ATOM 0 HB ILE A 24 3.397 2.283 -0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.938 4.337 0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.592 3.987 2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.910 2.451 -0.216 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.469 0.814 0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.875 1.904 1.477 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.947 5.669 1.003 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.890 4.183 1.270 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.226 4.539 -0.343 1.00 0.00 H new ATOM 419 N GLU A 25 4.280 3.146 3.500 1.00 0.00 N ATOM 420 CA GLU A 25 5.211 3.986 4.241 1.00 0.00 C ATOM 421 C GLU A 25 6.301 3.137 4.882 1.00 0.00 C ATOM 422 O GLU A 25 7.482 3.485 4.833 1.00 0.00 O ATOM 423 CB GLU A 25 4.468 4.784 5.316 1.00 0.00 C ATOM 424 CG GLU A 25 4.940 6.222 5.441 1.00 0.00 C ATOM 425 CD GLU A 25 3.790 7.206 5.543 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.768 6.860 6.171 1.00 0.00 O ATOM 427 OE2 GLU A 25 3.914 8.321 4.994 1.00 0.00 O ATOM 0 H GLU A 25 3.313 3.205 3.820 1.00 0.00 H new ATOM 0 HA GLU A 25 5.676 4.683 3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.402 4.779 5.089 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.591 4.285 6.277 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.574 6.317 6.322 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.555 6.475 4.577 1.00 0.00 H new ATOM 434 N ARG A 26 5.899 2.019 5.476 1.00 0.00 N ATOM 435 CA ARG A 26 6.845 1.115 6.118 1.00 0.00 C ATOM 436 C ARG A 26 7.923 0.688 5.130 1.00 0.00 C ATOM 437 O ARG A 26 9.116 0.753 5.429 1.00 0.00 O ATOM 438 CB ARG A 26 6.119 -0.115 6.665 1.00 0.00 C ATOM 439 CG ARG A 26 6.321 -0.327 8.157 1.00 0.00 C ATOM 440 CD ARG A 26 5.162 -1.095 8.772 1.00 0.00 C ATOM 441 NE ARG A 26 5.618 -2.103 9.725 1.00 0.00 N ATOM 442 CZ ARG A 26 4.819 -2.700 10.604 1.00 0.00 C ATOM 443 NH1 ARG A 26 3.531 -2.391 10.649 1.00 0.00 N ATOM 444 NH2 ARG A 26 5.309 -3.606 11.439 1.00 0.00 N ATOM 0 H ARG A 26 4.926 1.718 5.526 1.00 0.00 H new ATOM 0 HA ARG A 26 7.317 1.642 6.948 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.053 -0.018 6.461 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.466 -0.999 6.130 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.250 -0.871 8.326 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.423 0.639 8.652 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.491 -0.398 9.275 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.587 -1.577 7.982 1.00 0.00 H new ATOM 0 HE ARG A 26 6.604 -2.364 9.716 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.151 -1.694 10.008 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.920 -2.850 11.324 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.300 -3.846 11.407 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.695 -4.063 12.113 1.00 0.00 H new ATOM 458 N HIS A 27 7.494 0.257 3.948 1.00 0.00 N ATOM 459 CA HIS A 27 8.423 -0.173 2.911 1.00 0.00 C ATOM 460 C HIS A 27 9.324 0.982 2.483 1.00 0.00 C ATOM 461 O HIS A 27 10.439 0.770 2.006 1.00 0.00 O ATOM 462 CB HIS A 27 7.658 -0.715 1.702 1.00 0.00 C ATOM 463 CG HIS A 27 7.914 -2.165 1.432 1.00 0.00 C ATOM 464 ND1 HIS A 27 9.032 -2.621 0.765 1.00 0.00 N ATOM 465 CD2 HIS A 27 7.189 -3.266 1.745 1.00 0.00 C ATOM 466 CE1 HIS A 27 8.982 -3.938 0.678 1.00 0.00 C ATOM 467 NE2 HIS A 27 7.876 -4.353 1.266 1.00 0.00 N ATOM 0 H HIS A 27 6.510 0.197 3.685 1.00 0.00 H new ATOM 0 HA HIS A 27 9.047 -0.968 3.320 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.590 -0.567 1.862 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.932 -0.136 0.820 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.247 -3.285 2.273 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.721 -4.568 0.206 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.579 -5.325 1.351 1.00 0.00 H new ATOM 476 N LYS A 28 8.830 2.205 2.658 1.00 0.00 N ATOM 477 CA LYS A 28 9.588 3.396 2.294 1.00 0.00 C ATOM 478 C LYS A 28 10.712 3.651 3.290 1.00 0.00 C ATOM 479 O LYS A 28 11.779 4.146 2.926 1.00 0.00 O ATOM 480 CB LYS A 28 8.662 4.614 2.232 1.00 0.00 C ATOM 481 CG LYS A 28 9.224 5.765 1.414 1.00 0.00 C ATOM 482 CD LYS A 28 8.925 7.107 2.064 1.00 0.00 C ATOM 483 CE LYS A 28 9.963 7.459 3.117 1.00 0.00 C ATOM 484 NZ LYS A 28 10.697 8.710 2.777 1.00 0.00 N ATOM 0 H LYS A 28 7.908 2.396 3.050 1.00 0.00 H new ATOM 0 HA LYS A 28 10.029 3.230 1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.705 4.311 1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.465 4.962 3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.302 5.644 1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.798 5.742 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.901 7.885 1.301 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.936 7.079 2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.474 7.576 4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.672 6.637 3.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.395 8.915 3.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.185 8.590 1.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.024 9.500 2.707 1.00 0.00 H new ATOM 498 N GLN A 29 10.465 3.309 4.550 1.00 0.00 N ATOM 499 CA GLN A 29 11.456 3.500 5.602 1.00 0.00 C ATOM 500 C GLN A 29 12.581 2.480 5.477 1.00 0.00 C ATOM 501 O GLN A 29 13.734 2.767 5.802 1.00 0.00 O ATOM 502 CB GLN A 29 10.799 3.385 6.977 1.00 0.00 C ATOM 503 CG GLN A 29 11.610 4.018 8.095 1.00 0.00 C ATOM 504 CD GLN A 29 11.111 5.401 8.466 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.086 5.859 7.960 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.834 6.074 9.353 1.00 0.00 N ATOM 0 H GLN A 29 9.587 2.898 4.867 1.00 0.00 H new ATOM 0 HA GLN A 29 11.879 4.498 5.492 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.817 3.856 6.941 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.640 2.332 7.207 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.574 3.375 8.974 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.654 4.082 7.790 1.00 0.00 H new ATOM 0 HE21 GLN A 29 12.677 5.656 9.747 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.547 7.009 9.641 1.00 0.00 H new ATOM 515 N SER A 30 12.239 1.284 5.007 1.00 0.00 N ATOM 516 CA SER A 30 13.221 0.220 4.841 1.00 0.00 C ATOM 517 C SER A 30 14.104 0.473 3.623 1.00 0.00 C ATOM 518 O SER A 30 15.312 0.243 3.665 1.00 0.00 O ATOM 519 CB SER A 30 12.521 -1.133 4.705 1.00 0.00 C ATOM 520 OG SER A 30 12.436 -1.792 5.957 1.00 0.00 O ATOM 0 H SER A 30 11.290 1.028 4.735 1.00 0.00 H new ATOM 0 HA SER A 30 13.855 0.207 5.728 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.520 -0.989 4.298 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.066 -1.758 3.998 1.00 0.00 H new ATOM 0 HG SER A 30 11.983 -2.654 5.843 1.00 0.00 H new ATOM 526 N ILE A 31 13.496 0.943 2.539 1.00 0.00 N ATOM 527 CA ILE A 31 14.235 1.220 1.317 1.00 0.00 C ATOM 528 C ILE A 31 15.018 2.526 1.432 1.00 0.00 C ATOM 529 O ILE A 31 16.026 2.720 0.753 1.00 0.00 O ATOM 530 CB ILE A 31 13.294 1.268 0.096 1.00 0.00 C ATOM 531 CG1 ILE A 31 14.109 1.110 -1.206 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.437 2.535 0.115 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.253 2.359 -2.054 1.00 0.00 C ATOM 0 H ILE A 31 12.497 1.139 2.484 1.00 0.00 H new ATOM 0 HA ILE A 31 14.944 0.405 1.172 1.00 0.00 H new ATOM 0 HB ILE A 31 12.598 0.431 0.143 1.00 0.00 H new ATOM 0 HG12 ILE A 31 15.106 0.754 -0.947 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.641 0.335 -1.813 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.782 2.545 -0.756 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.833 2.552 1.022 1.00 0.00 H new ATOM 0 HG23 ILE A 31 13.084 3.412 0.093 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.843 2.130 -2.941 1.00 0.00 H new ATOM 0 HD12 ILE A 31 13.266 2.710 -2.355 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.754 3.136 -1.476 1.00 0.00 H new ATOM 545 N LYS A 32 14.552 3.412 2.306 1.00 0.00 N ATOM 546 CA LYS A 32 15.214 4.693 2.520 1.00 0.00 C ATOM 547 C LYS A 32 16.405 4.528 3.457 1.00 0.00 C ATOM 548 O LYS A 32 17.405 5.237 3.339 1.00 0.00 O ATOM 549 CB LYS A 32 14.231 5.713 3.098 1.00 0.00 C ATOM 550 CG LYS A 32 13.449 6.473 2.040 1.00 0.00 C ATOM 551 CD LYS A 32 14.124 7.788 1.684 1.00 0.00 C ATOM 552 CE LYS A 32 13.812 8.206 0.256 1.00 0.00 C ATOM 553 NZ LYS A 32 14.689 9.319 -0.201 1.00 0.00 N ATOM 0 H LYS A 32 13.719 3.266 2.877 1.00 0.00 H new ATOM 0 HA LYS A 32 15.573 5.058 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.530 5.198 3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.780 6.426 3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.354 5.858 1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.440 6.668 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.793 8.566 2.372 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.202 7.690 1.808 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.936 7.350 -0.408 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.769 8.514 0.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.445 9.574 -1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.553 10.144 0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.683 9.017 -0.160 1.00 0.00 H new ATOM 567 N LYS A 33 16.291 3.583 4.386 1.00 0.00 N ATOM 568 CA LYS A 33 17.359 3.320 5.342 1.00 0.00 C ATOM 569 C LYS A 33 18.463 2.489 4.699 1.00 0.00 C ATOM 570 O LYS A 33 19.637 2.624 5.044 1.00 0.00 O ATOM 571 CB LYS A 33 16.805 2.593 6.570 1.00 0.00 C ATOM 572 CG LYS A 33 17.523 2.947 7.862 1.00 0.00 C ATOM 573 CD LYS A 33 16.796 2.386 9.074 1.00 0.00 C ATOM 574 CE LYS A 33 17.691 2.368 10.301 1.00 0.00 C ATOM 575 NZ LYS A 33 16.973 1.865 11.505 1.00 0.00 N ATOM 0 H LYS A 33 15.470 2.988 4.496 1.00 0.00 H new ATOM 0 HA LYS A 33 17.780 4.275 5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.746 2.831 6.676 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.876 1.517 6.408 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.540 2.556 7.833 1.00 0.00 H new ATOM 0 HG3 LYS A 33 17.600 4.031 7.952 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.909 2.986 9.278 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.453 1.374 8.858 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.560 1.739 10.107 1.00 0.00 H new ATOM 0 HE3 LYS A 33 18.063 3.374 10.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.618 1.868 12.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.158 2.480 11.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 16.640 0.895 11.331 1.00 0.00 H new ATOM 885 N SER B 11 16.589 -2.407 -4.674 1.00 0.00 N ATOM 886 CA SER B 11 15.810 -2.109 -5.866 1.00 0.00 C ATOM 887 C SER B 11 14.407 -2.683 -5.733 1.00 0.00 C ATOM 888 O SER B 11 13.449 -2.158 -6.302 1.00 0.00 O ATOM 889 CB SER B 11 16.495 -2.680 -7.109 1.00 0.00 C ATOM 890 OG SER B 11 15.566 -2.874 -8.161 1.00 0.00 O ATOM 0 HA SER B 11 15.741 -1.026 -5.973 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.284 -2.003 -7.437 1.00 0.00 H new ATOM 0 HB3 SER B 11 16.972 -3.628 -6.862 1.00 0.00 H new ATOM 0 HG SER B 11 16.030 -3.238 -8.944 1.00 0.00 H new ATOM 896 N HIS B 12 14.293 -3.766 -4.970 1.00 0.00 N ATOM 897 CA HIS B 12 13.008 -4.411 -4.753 1.00 0.00 C ATOM 898 C HIS B 12 12.144 -3.566 -3.813 1.00 0.00 C ATOM 899 O HIS B 12 10.979 -3.300 -4.106 1.00 0.00 O ATOM 900 CB HIS B 12 13.232 -5.851 -4.227 1.00 0.00 C ATOM 901 CG HIS B 12 12.405 -6.252 -3.038 1.00 0.00 C ATOM 902 ND1 HIS B 12 12.725 -6.319 -1.726 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 11.087 -6.646 -3.130 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 11.607 -6.746 -1.055 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 10.631 -6.935 -1.924 1.00 0.00 N flip ATOM 0 H HIS B 12 15.076 -4.213 -4.493 1.00 0.00 H new ATOM 0 HA HIS B 12 12.465 -4.488 -5.695 1.00 0.00 H new ATOM 0 HB2 HIS B 12 13.028 -6.549 -5.039 1.00 0.00 H new ATOM 0 HB3 HIS B 12 14.285 -5.962 -3.967 1.00 0.00 H new ATOM 0 HD2 HIS B 12 10.516 -6.709 -4.045 1.00 0.00 H new ATOM 0 HE1 HIS B 12 11.537 -6.902 0.011 1.00 0.00 H new ATOM 0 HE2 HIS B 12 9.687 -7.250 -1.702 1.00 0.00 H new ATOM 914 N HIS B 13 12.719 -3.133 -2.691 1.00 0.00 N ATOM 915 CA HIS B 13 11.980 -2.310 -1.744 1.00 0.00 C ATOM 916 C HIS B 13 11.528 -1.018 -2.409 1.00 0.00 C ATOM 917 O HIS B 13 10.515 -0.436 -2.029 1.00 0.00 O ATOM 918 CB HIS B 13 12.823 -1.976 -0.516 1.00 0.00 C ATOM 919 CG HIS B 13 13.365 -3.167 0.204 1.00 0.00 C ATOM 920 ND1 HIS B 13 12.716 -4.382 0.257 1.00 0.00 N ATOM 921 CD2 HIS B 13 14.499 -3.314 0.921 1.00 0.00 C ATOM 922 CE1 HIS B 13 13.430 -5.226 0.980 1.00 0.00 C ATOM 923 NE2 HIS B 13 14.517 -4.602 1.394 1.00 0.00 N ATOM 0 H HIS B 13 13.681 -3.337 -2.421 1.00 0.00 H new ATOM 0 HA HIS B 13 11.111 -2.883 -1.422 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.655 -1.343 -0.823 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.217 -1.392 0.177 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.252 -2.559 1.091 1.00 0.00 H new ATOM 0 HE1 HIS B 13 13.169 -6.252 1.196 1.00 0.00 H new ATOM 0 HE2 HIS B 13 15.251 -5.011 1.972 1.00 0.00 H new ATOM 932 N ALA B 14 12.290 -0.572 -3.405 1.00 0.00 N ATOM 933 CA ALA B 14 11.962 0.652 -4.124 1.00 0.00 C ATOM 934 C ALA B 14 10.669 0.477 -4.904 1.00 0.00 C ATOM 935 O ALA B 14 9.713 1.230 -4.721 1.00 0.00 O ATOM 936 CB ALA B 14 13.100 1.044 -5.054 1.00 0.00 C ATOM 0 H ALA B 14 13.136 -1.040 -3.730 1.00 0.00 H new ATOM 0 HA ALA B 14 11.821 1.454 -3.399 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.838 1.960 -5.583 1.00 0.00 H new ATOM 0 HB2 ALA B 14 14.006 1.208 -4.471 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.272 0.245 -5.775 1.00 0.00 H new ATOM 942 N LYS B 15 10.638 -0.534 -5.765 1.00 0.00 N ATOM 943 CA LYS B 15 9.450 -0.819 -6.555 1.00 0.00 C ATOM 944 C LYS B 15 8.310 -1.299 -5.658 1.00 0.00 C ATOM 945 O LYS B 15 7.155 -1.345 -6.080 1.00 0.00 O ATOM 946 CB LYS B 15 9.759 -1.873 -7.621 1.00 0.00 C ATOM 947 CG LYS B 15 9.955 -3.271 -7.057 1.00 0.00 C ATOM 948 CD LYS B 15 8.931 -4.246 -7.614 1.00 0.00 C ATOM 949 CE LYS B 15 9.591 -5.524 -8.106 1.00 0.00 C ATOM 950 NZ LYS B 15 8.929 -6.056 -9.330 1.00 0.00 N ATOM 0 H LYS B 15 11.420 -1.167 -5.932 1.00 0.00 H new ATOM 0 HA LYS B 15 9.139 0.101 -7.050 1.00 0.00 H new ATOM 0 HB2 LYS B 15 8.945 -1.894 -8.346 1.00 0.00 H new ATOM 0 HB3 LYS B 15 10.659 -1.579 -8.161 1.00 0.00 H new ATOM 0 HG2 LYS B 15 10.959 -3.622 -7.294 1.00 0.00 H new ATOM 0 HG3 LYS B 15 9.876 -3.240 -5.970 1.00 0.00 H new ATOM 0 HD2 LYS B 15 8.199 -4.487 -6.843 1.00 0.00 H new ATOM 0 HD3 LYS B 15 8.388 -3.776 -8.434 1.00 0.00 H new ATOM 0 HE2 LYS B 15 10.643 -5.331 -8.317 1.00 0.00 H new ATOM 0 HE3 LYS B 15 9.557 -6.277 -7.318 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 9.409 -6.927 -9.633 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 7.931 -6.264 -9.123 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 8.984 -5.348 -10.090 1.00 0.00 H new ATOM 964 N GLU B 16 8.641 -1.659 -4.415 1.00 0.00 N ATOM 965 CA GLU B 16 7.645 -2.136 -3.466 1.00 0.00 C ATOM 966 C GLU B 16 6.925 -0.971 -2.795 1.00 0.00 C ATOM 967 O GLU B 16 5.736 -1.062 -2.500 1.00 0.00 O ATOM 968 CB GLU B 16 8.302 -3.023 -2.408 1.00 0.00 C ATOM 969 CG GLU B 16 8.137 -4.510 -2.674 1.00 0.00 C ATOM 970 CD GLU B 16 6.685 -4.915 -2.841 1.00 0.00 C ATOM 971 OE1 GLU B 16 6.011 -5.141 -1.814 1.00 0.00 O ATOM 972 OE2 GLU B 16 6.222 -5.005 -3.996 1.00 0.00 O ATOM 0 H GLU B 16 9.592 -1.627 -4.047 1.00 0.00 H new ATOM 0 HA GLU B 16 6.909 -2.722 -4.017 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.365 -2.787 -2.357 1.00 0.00 H new ATOM 0 HB3 GLU B 16 7.876 -2.787 -1.433 1.00 0.00 H new ATOM 0 HG2 GLU B 16 8.691 -4.778 -3.574 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.575 -5.074 -1.850 1.00 0.00 H new ATOM 979 N ILE B 17 7.645 0.124 -2.558 1.00 0.00 N ATOM 980 CA ILE B 17 7.052 1.297 -1.926 1.00 0.00 C ATOM 981 C ILE B 17 6.195 2.064 -2.927 1.00 0.00 C ATOM 982 O ILE B 17 5.155 2.619 -2.573 1.00 0.00 O ATOM 983 CB ILE B 17 8.136 2.228 -1.335 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.509 3.514 -0.775 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.201 2.544 -2.376 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.197 4.563 -1.825 1.00 0.00 C ATOM 0 H ILE B 17 8.633 0.222 -2.793 1.00 0.00 H new ATOM 0 HA ILE B 17 6.421 0.949 -1.108 1.00 0.00 H new ATOM 0 HB ILE B 17 8.619 1.707 -0.508 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.589 3.257 -0.250 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.187 3.944 -0.038 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.954 3.200 -1.939 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.674 1.619 -2.705 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.739 3.040 -3.230 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.757 5.438 -1.346 1.00 0.00 H new ATOM 0 HD12 ILE B 17 8.116 4.852 -2.335 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.493 4.154 -2.550 1.00 0.00 H new ATOM 998 N GLU B 18 6.632 2.079 -4.182 1.00 0.00 N ATOM 999 CA GLU B 18 5.896 2.767 -5.234 1.00 0.00 C ATOM 1000 C GLU B 18 4.696 1.936 -5.674 1.00 0.00 C ATOM 1001 O GLU B 18 3.618 2.473 -5.935 1.00 0.00 O ATOM 1002 CB GLU B 18 6.808 3.046 -6.429 1.00 0.00 C ATOM 1003 CG GLU B 18 6.744 4.482 -6.922 1.00 0.00 C ATOM 1004 CD GLU B 18 7.702 4.750 -8.066 1.00 0.00 C ATOM 1005 OE1 GLU B 18 8.768 4.100 -8.112 1.00 0.00 O ATOM 1006 OE2 GLU B 18 7.387 5.607 -8.917 1.00 0.00 O ATOM 0 H GLU B 18 7.490 1.624 -4.494 1.00 0.00 H new ATOM 0 HA GLU B 18 5.538 3.717 -4.838 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.836 2.811 -6.153 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.536 2.378 -7.246 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.727 4.706 -7.245 1.00 0.00 H new ATOM 0 HG3 GLU B 18 6.973 5.156 -6.096 1.00 0.00 H new ATOM 1013 N ARG B 19 4.888 0.623 -5.746 1.00 0.00 N ATOM 1014 CA ARG B 19 3.820 -0.282 -6.147 1.00 0.00 C ATOM 1015 C ARG B 19 2.797 -0.430 -5.028 1.00 0.00 C ATOM 1016 O ARG B 19 1.620 -0.688 -5.280 1.00 0.00 O ATOM 1017 CB ARG B 19 4.390 -1.650 -6.523 1.00 0.00 C ATOM 1018 CG ARG B 19 5.134 -1.657 -7.848 1.00 0.00 C ATOM 1019 CD ARG B 19 4.201 -1.368 -9.012 1.00 0.00 C ATOM 1020 NE ARG B 19 4.892 -1.434 -10.297 1.00 0.00 N ATOM 1021 CZ ARG B 19 4.266 -1.530 -11.464 1.00 0.00 C ATOM 1022 NH1 ARG B 19 2.941 -1.567 -11.508 1.00 0.00 N ATOM 1023 NH2 ARG B 19 4.964 -1.586 -12.591 1.00 0.00 N ATOM 0 H ARG B 19 5.773 0.163 -5.532 1.00 0.00 H new ATOM 0 HA ARG B 19 3.323 0.141 -7.020 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.066 -1.981 -5.735 1.00 0.00 H new ATOM 0 HB3 ARG B 19 3.576 -2.373 -6.570 1.00 0.00 H new ATOM 0 HG2 ARG B 19 5.929 -0.912 -7.824 1.00 0.00 H new ATOM 0 HG3 ARG B 19 5.610 -2.627 -7.994 1.00 0.00 H new ATOM 0 HD2 ARG B 19 3.380 -2.085 -9.005 1.00 0.00 H new ATOM 0 HD3 ARG B 19 3.762 -0.378 -8.887 1.00 0.00 H new ATOM 0 HE ARG B 19 5.912 -1.405 -10.298 1.00 0.00 H new ATOM 0 HH11 ARG B 19 2.401 -1.522 -10.644 1.00 0.00 H new ATOM 0 HH12 ARG B 19 2.462 -1.641 -12.406 1.00 0.00 H new ATOM 0 HH21 ARG B 19 5.983 -1.555 -12.562 1.00 0.00 H new ATOM 0 HH22 ARG B 19 4.481 -1.660 -13.487 1.00 0.00 H new ATOM 1037 N LEU B 20 3.252 -0.253 -3.791 1.00 0.00 N ATOM 1038 CA LEU B 20 2.369 -0.357 -2.639 1.00 0.00 C ATOM 1039 C LEU B 20 1.448 0.852 -2.577 1.00 0.00 C ATOM 1040 O LEU B 20 0.260 0.725 -2.283 1.00 0.00 O ATOM 1041 CB LEU B 20 3.180 -0.465 -1.346 1.00 0.00 C ATOM 1042 CG LEU B 20 3.421 -1.891 -0.840 1.00 0.00 C ATOM 1043 CD1 LEU B 20 3.788 -2.819 -1.988 1.00 0.00 C ATOM 1044 CD2 LEU B 20 4.511 -1.900 0.222 1.00 0.00 C ATOM 0 H LEU B 20 4.223 -0.038 -3.564 1.00 0.00 H new ATOM 0 HA LEU B 20 1.767 -1.259 -2.746 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.146 0.016 -1.501 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.666 0.097 -0.566 1.00 0.00 H new ATOM 0 HG LEU B 20 2.496 -2.255 -0.393 1.00 0.00 H new ATOM 0 HD11 LEU B 20 3.954 -3.825 -1.604 1.00 0.00 H new ATOM 0 HD12 LEU B 20 2.976 -2.838 -2.715 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.697 -2.460 -2.470 1.00 0.00 H new ATOM 0 HD21 LEU B 20 4.670 -2.920 0.571 1.00 0.00 H new ATOM 0 HD22 LEU B 20 5.437 -1.513 -0.204 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.207 -1.273 1.060 1.00 0.00 H new ATOM 1056 N GLN B 21 2.004 2.026 -2.865 1.00 0.00 N ATOM 1057 CA GLN B 21 1.230 3.260 -2.851 1.00 0.00 C ATOM 1058 C GLN B 21 0.111 3.201 -3.885 1.00 0.00 C ATOM 1059 O GLN B 21 -1.041 3.524 -3.589 1.00 0.00 O ATOM 1060 CB GLN B 21 2.136 4.461 -3.128 1.00 0.00 C ATOM 1061 CG GLN B 21 1.564 5.780 -2.638 1.00 0.00 C ATOM 1062 CD GLN B 21 2.583 6.902 -2.665 1.00 0.00 C ATOM 1063 OE1 GLN B 21 3.129 7.287 -1.630 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.845 7.436 -3.853 1.00 0.00 N ATOM 0 H GLN B 21 2.987 2.147 -3.110 1.00 0.00 H new ATOM 0 HA GLN B 21 0.786 3.375 -1.862 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.102 4.294 -2.652 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.317 4.529 -4.201 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.710 6.054 -3.258 1.00 0.00 H new ATOM 0 HG3 GLN B 21 1.193 5.655 -1.621 1.00 0.00 H new ATOM 0 HE21 GLN B 21 2.370 7.087 -4.685 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.521 8.195 -3.933 1.00 0.00 H new ATOM 1073 N LYS B 22 0.454 2.781 -5.099 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.526 2.675 -6.173 1.00 0.00 C ATOM 1075 C LYS B 22 -1.587 1.635 -5.831 1.00 0.00 C ATOM 1076 O LYS B 22 -2.745 1.756 -6.230 1.00 0.00 O ATOM 1077 CB LYS B 22 0.163 2.307 -7.488 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.548 2.843 -8.719 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.275 1.982 -9.941 1.00 0.00 C ATOM 1080 CE LYS B 22 -1.304 0.871 -10.080 1.00 0.00 C ATOM 1081 NZ LYS B 22 -1.014 -0.012 -11.243 1.00 0.00 N ATOM 0 H LYS B 22 1.401 2.509 -5.363 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.012 3.644 -6.288 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.184 2.690 -7.473 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.230 1.222 -7.562 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.621 2.881 -8.532 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.222 3.865 -8.913 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.286 2.604 -10.836 1.00 0.00 H new ATOM 0 HD3 LYS B 22 0.722 1.549 -9.867 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -1.321 0.275 -9.167 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -2.296 1.307 -10.194 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -1.852 -0.588 -11.459 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -0.772 0.571 -12.070 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -0.214 -0.636 -11.014 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.180 0.611 -5.085 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.093 -0.452 -4.684 1.00 0.00 C ATOM 1097 C GLU B 23 -3.123 0.061 -3.684 1.00 0.00 C ATOM 1098 O GLU B 23 -4.280 -0.364 -3.696 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.312 -1.620 -4.076 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.999 -2.966 -4.243 1.00 0.00 C ATOM 1101 CD GLU B 23 -3.482 -2.909 -3.929 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -3.842 -3.041 -2.739 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -4.283 -2.732 -4.871 1.00 0.00 O ATOM 0 H GLU B 23 -0.224 0.496 -4.747 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.620 -0.798 -5.573 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.326 -1.666 -4.537 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.159 -1.429 -3.014 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -1.862 -3.315 -5.266 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -1.521 -3.697 -3.590 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.700 0.979 -2.820 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.599 1.543 -1.819 1.00 0.00 C ATOM 1112 C ILE B 24 -4.685 2.379 -2.499 1.00 0.00 C ATOM 1113 O ILE B 24 -5.858 2.320 -2.128 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.836 2.383 -0.740 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.783 3.879 -1.090 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.424 1.850 -0.539 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.052 4.618 -0.727 1.00 0.00 C ATOM 0 H ILE B 24 -1.749 1.346 -2.792 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.069 0.712 -1.292 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.398 2.280 0.189 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.941 4.338 -0.571 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.598 3.990 -2.158 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.913 2.449 0.215 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.470 0.812 -0.208 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.876 1.907 -1.480 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.952 5.669 -0.999 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.893 4.183 -1.266 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.227 4.536 0.346 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.278 3.151 -3.504 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.207 3.995 -4.246 1.00 0.00 C ATOM 1131 C GLU B 25 -6.295 3.147 -4.893 1.00 0.00 C ATOM 1132 O GLU B 25 -7.475 3.494 -4.846 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.461 4.795 -5.316 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.932 6.235 -5.435 1.00 0.00 C ATOM 1135 CD GLU B 25 -3.782 7.219 -5.526 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -2.757 6.877 -6.152 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -3.905 8.330 -4.970 1.00 0.00 O ATOM 0 H GLU B 25 -3.311 3.208 -3.822 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.673 4.690 -3.548 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.395 4.787 -5.087 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.583 4.300 -6.280 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.562 6.335 -6.319 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -5.551 6.484 -4.573 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.891 2.029 -5.487 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.836 1.128 -6.133 1.00 0.00 C ATOM 1146 C ARG B 26 -7.916 0.701 -5.147 1.00 0.00 C ATOM 1147 O ARG B 26 -9.110 0.776 -5.443 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.110 -0.103 -6.680 1.00 0.00 C ATOM 1149 CG ARG B 26 -6.309 -0.313 -8.172 1.00 0.00 C ATOM 1150 CD ARG B 26 -5.150 -1.081 -8.786 1.00 0.00 C ATOM 1151 NE ARG B 26 -5.603 -2.081 -9.748 1.00 0.00 N ATOM 1152 CZ ARG B 26 -4.803 -2.670 -10.631 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -3.514 -2.357 -10.672 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -5.290 -3.570 -11.473 1.00 0.00 N ATOM 0 H ARG B 26 -4.918 1.727 -5.534 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.305 1.656 -6.963 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.044 -0.007 -6.474 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.459 -0.987 -6.147 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -7.238 -0.856 -8.343 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -6.409 0.653 -8.666 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -4.474 -0.383 -9.280 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -4.581 -1.570 -7.996 1.00 0.00 H new ATOM 0 HE ARG B 26 -6.589 -2.342 -9.742 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -3.137 -1.664 -10.026 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -2.901 -2.809 -11.350 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -6.280 -3.812 -11.444 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -4.674 -4.021 -12.150 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.488 0.267 -3.966 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.419 -0.157 -2.930 1.00 0.00 C ATOM 1170 C HIS B 27 -9.306 1.007 -2.504 1.00 0.00 C ATOM 1171 O HIS B 27 -10.427 0.807 -2.037 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.659 -0.707 -1.721 1.00 0.00 C ATOM 1173 CG HIS B 27 -7.914 -2.159 -1.463 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.033 -2.620 -0.801 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -7.188 -3.257 -1.781 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -8.984 -3.939 -0.723 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -7.875 -4.349 -1.309 1.00 0.00 N ATOM 0 H HIS B 27 -6.504 0.200 -3.704 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.049 -0.948 -3.337 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.590 -0.556 -1.875 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -7.938 -0.135 -0.836 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -6.245 -3.271 -2.307 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -9.725 -4.573 -0.259 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -7.576 -5.320 -1.397 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.795 2.224 -2.675 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.539 3.424 -2.313 1.00 0.00 C ATOM 1188 C LYS B 28 -10.657 3.693 -3.314 1.00 0.00 C ATOM 1189 O LYS B 28 -11.688 4.272 -2.971 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.602 4.632 -2.244 1.00 0.00 C ATOM 1191 CG LYS B 28 -9.154 5.783 -1.419 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.884 7.123 -2.082 1.00 0.00 C ATOM 1193 CE LYS B 28 -9.950 7.459 -3.113 1.00 0.00 C ATOM 1194 NZ LYS B 28 -10.688 8.703 -2.762 1.00 0.00 N ATOM 0 H LYS B 28 -7.869 2.403 -3.062 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.984 3.261 -1.331 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.648 4.318 -1.821 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.402 4.984 -3.256 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.228 5.653 -1.283 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.703 5.770 -0.427 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.850 7.905 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.906 7.102 -2.562 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -9.485 7.577 -4.092 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -10.653 6.630 -3.192 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -11.406 8.898 -3.489 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -11.153 8.582 -1.840 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -10.021 9.500 -2.711 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.447 3.267 -4.555 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.439 3.460 -5.605 1.00 0.00 C ATOM 1210 C GLN B 29 -12.585 2.466 -5.449 1.00 0.00 C ATOM 1211 O GLN B 29 -13.738 2.780 -5.744 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.795 3.304 -6.984 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.585 3.961 -8.103 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.082 5.352 -8.434 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.060 5.797 -7.910 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.799 6.049 -9.309 1.00 0.00 N ATOM 0 H GLN B 29 -9.600 2.786 -4.858 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.838 4.470 -5.515 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.793 3.732 -6.958 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.682 2.243 -7.205 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.531 3.337 -8.995 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.635 4.017 -7.817 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -12.639 5.642 -9.719 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -11.509 6.991 -9.571 1.00 0.00 H new ATOM 1225 N SER B 30 -12.260 1.266 -4.979 1.00 0.00 N ATOM 1226 CA SER B 30 -13.263 0.225 -4.780 1.00 0.00 C ATOM 1227 C SER B 30 -14.130 0.534 -3.561 1.00 0.00 C ATOM 1228 O SER B 30 -15.346 0.343 -3.589 1.00 0.00 O ATOM 1229 CB SER B 30 -12.587 -1.137 -4.610 1.00 0.00 C ATOM 1230 OG SER B 30 -12.494 -1.817 -5.849 1.00 0.00 O ATOM 0 H SER B 30 -11.310 0.990 -4.729 1.00 0.00 H new ATOM 0 HA SER B 30 -13.904 0.196 -5.661 1.00 0.00 H new ATOM 0 HB2 SER B 30 -11.590 -1.002 -4.190 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.153 -1.742 -3.901 1.00 0.00 H new ATOM 0 HG SER B 30 -12.057 -2.684 -5.714 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.496 1.012 -2.495 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.206 1.351 -1.264 1.00 0.00 C ATOM 1238 C ILE B 31 -15.023 2.628 -1.441 1.00 0.00 C ATOM 1239 O ILE B 31 -16.055 2.809 -0.794 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.216 1.517 -0.086 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.907 2.045 1.177 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.080 2.448 -0.473 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.668 0.993 1.939 1.00 0.00 C ATOM 0 H ILE B 31 -12.490 1.174 -2.458 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.886 0.530 -1.036 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.817 0.527 0.138 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -13.156 2.484 1.834 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.593 2.845 0.897 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.394 2.553 0.367 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.546 2.034 -1.328 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.484 3.426 -0.736 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.129 1.443 2.819 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.443 0.570 1.300 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.984 0.204 2.251 1.00 0.00 H new