USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=4 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= -4.22 F(o=-9.5!,f=-8.5) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -4.23 K(o=-8.5,f=-11!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -4.78! C(o=-4.8!,f=-6.6!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -7.9! C(o=-7.9!,f=-8.1!) 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=-0.16) 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 35:sc= 0.189 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -5.1! C(o=-5.1!,f=-6.5!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= -7.75! C(o=-7.8!,f=-8.2!) 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=-0.13) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.248 -3.188 2.298 1.00 0.00 N ATOM 205 CA HIS A 13 -12.391 -2.378 1.442 1.00 0.00 C ATOM 206 C HIS A 13 -11.652 -1.338 2.271 1.00 0.00 C ATOM 207 O HIS A 13 -10.570 -0.892 1.899 1.00 0.00 O ATOM 208 CB HIS A 13 -13.198 -1.672 0.353 1.00 0.00 C ATOM 209 CG HIS A 13 -14.045 -2.581 -0.473 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.709 -3.888 -0.753 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.224 -2.355 -1.091 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.648 -4.428 -1.511 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.579 -3.518 -1.729 1.00 0.00 N ATOM 0 HA HIS A 13 -11.675 -3.048 0.965 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.838 -0.923 0.820 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.511 -1.139 -0.304 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.784 -1.431 -1.085 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.653 -5.440 -1.887 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.425 -3.656 -2.282 1.00 0.00 H new ATOM 222 N ALA A 14 -12.249 -0.952 3.396 1.00 0.00 N ATOM 223 CA ALA A 14 -11.647 0.036 4.280 1.00 0.00 C ATOM 224 C ALA A 14 -10.365 -0.508 4.890 1.00 0.00 C ATOM 225 O ALA A 14 -9.314 0.124 4.817 1.00 0.00 O ATOM 226 CB ALA A 14 -12.627 0.444 5.369 1.00 0.00 C ATOM 0 H ALA A 14 -13.149 -1.310 3.715 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.400 0.920 3.693 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.160 1.183 6.020 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.519 0.874 4.913 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.905 -0.432 5.955 1.00 0.00 H new ATOM 232 N LYS A 15 -10.457 -1.694 5.481 1.00 0.00 N ATOM 233 CA LYS A 15 -9.294 -2.326 6.086 1.00 0.00 C ATOM 234 C LYS A 15 -8.263 -2.677 5.016 1.00 0.00 C ATOM 235 O LYS A 15 -7.080 -2.851 5.313 1.00 0.00 O ATOM 236 CB LYS A 15 -9.708 -3.586 6.848 1.00 0.00 C ATOM 237 CG LYS A 15 -9.270 -3.588 8.303 1.00 0.00 C ATOM 238 CD LYS A 15 -10.013 -4.642 9.107 1.00 0.00 C ATOM 239 CE LYS A 15 -9.178 -5.901 9.282 1.00 0.00 C ATOM 240 NZ LYS A 15 -10.025 -7.125 9.331 1.00 0.00 N ATOM 0 H LYS A 15 -11.320 -2.233 5.553 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.846 -1.623 6.788 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.792 -3.688 6.803 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.285 -4.458 6.349 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.198 -3.774 8.361 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.447 -2.605 8.739 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.274 -4.238 10.085 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.948 -4.891 8.606 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.468 -5.983 8.459 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.595 -5.826 10.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.419 -7.962 9.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.686 -7.058 10.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.562 -7.211 8.445 1.00 0.00 H new ATOM 254 N GLU A 16 -8.719 -2.780 3.768 1.00 0.00 N ATOM 255 CA GLU A 16 -7.839 -3.111 2.655 1.00 0.00 C ATOM 256 C GLU A 16 -6.957 -1.924 2.276 1.00 0.00 C ATOM 257 O GLU A 16 -5.764 -2.089 2.023 1.00 0.00 O ATOM 258 CB GLU A 16 -8.660 -3.558 1.445 1.00 0.00 C ATOM 259 CG GLU A 16 -9.370 -4.886 1.647 1.00 0.00 C ATOM 260 CD GLU A 16 -8.479 -6.074 1.345 1.00 0.00 C ATOM 261 OE1 GLU A 16 -7.324 -5.859 0.923 1.00 0.00 O ATOM 262 OE2 GLU A 16 -8.937 -7.222 1.531 1.00 0.00 O ATOM 0 H GLU A 16 -9.694 -2.638 3.505 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.192 -3.929 2.972 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.400 -2.791 1.216 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.002 -3.635 0.579 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.722 -4.953 2.676 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.251 -4.924 1.006 1.00 0.00 H new ATOM 269 N ILE A 17 -7.543 -0.729 2.234 1.00 0.00 N ATOM 270 CA ILE A 17 -6.788 0.468 1.883 1.00 0.00 C ATOM 271 C ILE A 17 -5.830 0.849 3.012 1.00 0.00 C ATOM 272 O ILE A 17 -4.701 1.276 2.764 1.00 0.00 O ATOM 273 CB ILE A 17 -7.733 1.651 1.547 1.00 0.00 C ATOM 274 CG1 ILE A 17 -6.964 2.975 1.440 1.00 0.00 C ATOM 275 CG2 ILE A 17 -8.841 1.764 2.582 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.165 3.687 0.121 1.00 0.00 C ATOM 0 H ILE A 17 -8.529 -0.566 2.437 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.203 0.245 0.991 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.181 1.446 0.575 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.277 3.634 2.250 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.901 2.780 1.580 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.493 2.600 2.328 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.422 0.842 2.595 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.404 1.931 3.566 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.592 4.614 0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.825 3.047 -0.693 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.223 3.914 -0.013 1.00 0.00 H new ATOM 288 N GLU A 18 -6.280 0.682 4.250 1.00 0.00 N ATOM 289 CA GLU A 18 -5.454 1.002 5.407 1.00 0.00 C ATOM 290 C GLU A 18 -4.335 -0.023 5.569 1.00 0.00 C ATOM 291 O GLU A 18 -3.257 0.292 6.072 1.00 0.00 O ATOM 292 CB GLU A 18 -6.309 1.045 6.676 1.00 0.00 C ATOM 293 CG GLU A 18 -6.738 2.448 7.072 1.00 0.00 C ATOM 294 CD GLU A 18 -6.934 2.596 8.568 1.00 0.00 C ATOM 295 OE1 GLU A 18 -6.848 1.576 9.282 1.00 0.00 O ATOM 296 OE2 GLU A 18 -7.173 3.734 9.027 1.00 0.00 O ATOM 0 H GLU A 18 -7.209 0.328 4.478 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.008 1.984 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.197 0.431 6.527 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.748 0.600 7.498 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.987 3.163 6.735 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.668 2.698 6.561 1.00 0.00 H new ATOM 303 N ARG A 19 -4.602 -1.251 5.135 1.00 0.00 N ATOM 304 CA ARG A 19 -3.621 -2.325 5.229 1.00 0.00 C ATOM 305 C ARG A 19 -2.495 -2.131 4.218 1.00 0.00 C ATOM 306 O ARG A 19 -1.324 -2.349 4.529 1.00 0.00 O ATOM 307 CB ARG A 19 -4.296 -3.680 5.003 1.00 0.00 C ATOM 308 CG ARG A 19 -3.340 -4.858 5.098 1.00 0.00 C ATOM 309 CD ARG A 19 -4.061 -6.178 4.878 1.00 0.00 C ATOM 310 NE ARG A 19 -5.140 -6.380 5.840 1.00 0.00 N ATOM 311 CZ ARG A 19 -6.015 -7.379 5.766 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.935 -8.261 4.779 1.00 0.00 N ATOM 313 NH2 ARG A 19 -6.969 -7.495 6.679 1.00 0.00 N ATOM 0 H ARG A 19 -5.490 -1.526 4.715 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.191 -2.301 6.230 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.091 -3.808 5.738 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.767 -3.683 4.020 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.548 -4.746 4.357 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.862 -4.862 6.077 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.467 -6.205 3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.347 -6.998 4.957 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.228 -5.719 6.612 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.202 -8.174 4.075 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.607 -9.027 4.724 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.033 -6.818 7.439 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.640 -8.261 6.621 1.00 0.00 H new ATOM 327 N LEU A 20 -2.854 -1.718 3.005 1.00 0.00 N ATOM 328 CA LEU A 20 -1.869 -1.495 1.958 1.00 0.00 C ATOM 329 C LEU A 20 -1.052 -0.243 2.249 1.00 0.00 C ATOM 330 O LEU A 20 0.092 -0.124 1.815 1.00 0.00 O ATOM 331 CB LEU A 20 -2.556 -1.378 0.596 1.00 0.00 C ATOM 332 CG LEU A 20 -2.835 -2.708 -0.106 1.00 0.00 C ATOM 333 CD1 LEU A 20 -1.563 -3.534 -0.211 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.917 -3.483 0.630 1.00 0.00 C ATOM 0 H LEU A 20 -3.817 -1.532 2.726 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.193 -2.350 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.500 -0.849 0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.934 -0.764 -0.056 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.190 -2.496 -1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.782 -4.476 -0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.817 -2.982 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.177 -3.736 0.788 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.102 -4.426 0.116 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.591 -3.684 1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.835 -2.895 0.651 1.00 0.00 H new ATOM 346 N GLN A 21 -1.644 0.687 2.996 1.00 0.00 N ATOM 347 CA GLN A 21 -0.960 1.923 3.352 1.00 0.00 C ATOM 348 C GLN A 21 0.085 1.661 4.431 1.00 0.00 C ATOM 349 O GLN A 21 1.150 2.280 4.445 1.00 0.00 O ATOM 350 CB GLN A 21 -1.963 2.971 3.840 1.00 0.00 C ATOM 351 CG GLN A 21 -1.744 4.349 3.238 1.00 0.00 C ATOM 352 CD GLN A 21 -3.014 5.178 3.202 1.00 0.00 C ATOM 353 OE1 GLN A 21 -3.366 5.748 2.170 1.00 0.00 O ATOM 354 NE2 GLN A 21 -3.706 5.248 4.332 1.00 0.00 N ATOM 0 H GLN A 21 -2.592 0.606 3.364 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.460 2.305 2.462 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.972 2.635 3.601 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.900 3.044 4.926 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.986 4.878 3.816 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.356 4.242 2.225 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.375 4.758 5.164 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.568 5.791 4.369 1.00 0.00 H new ATOM 363 N LYS A 22 -0.222 0.732 5.328 1.00 0.00 N ATOM 364 CA LYS A 22 0.699 0.381 6.399 1.00 0.00 C ATOM 365 C LYS A 22 1.874 -0.410 5.838 1.00 0.00 C ATOM 366 O LYS A 22 2.996 -0.324 6.340 1.00 0.00 O ATOM 367 CB LYS A 22 -0.019 -0.436 7.475 1.00 0.00 C ATOM 368 CG LYS A 22 0.089 0.164 8.867 1.00 0.00 C ATOM 369 CD LYS A 22 1.393 -0.225 9.543 1.00 0.00 C ATOM 370 CE LYS A 22 1.423 -1.705 9.886 1.00 0.00 C ATOM 371 NZ LYS A 22 1.622 -1.934 11.344 1.00 0.00 N ATOM 0 H LYS A 22 -1.099 0.210 5.334 1.00 0.00 H new ATOM 0 HA LYS A 22 1.073 1.299 6.852 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.072 -0.527 7.208 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.394 -1.444 7.490 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.022 1.250 8.802 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.751 -0.172 9.475 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.230 0.014 8.887 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.522 0.363 10.452 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.489 -2.170 9.570 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.225 -2.190 9.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.637 -2.956 11.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.525 -1.513 11.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.843 -1.493 11.874 1.00 0.00 H new ATOM 385 N GLU A 23 1.605 -1.180 4.787 1.00 0.00 N ATOM 386 CA GLU A 23 2.635 -1.987 4.146 1.00 0.00 C ATOM 387 C GLU A 23 3.635 -1.108 3.406 1.00 0.00 C ATOM 388 O GLU A 23 4.843 -1.258 3.577 1.00 0.00 O ATOM 389 CB GLU A 23 2.003 -2.991 3.181 1.00 0.00 C ATOM 390 CG GLU A 23 0.988 -3.911 3.839 1.00 0.00 C ATOM 391 CD GLU A 23 1.504 -5.328 3.998 1.00 0.00 C ATOM 392 OE1 GLU A 23 2.699 -5.492 4.319 1.00 0.00 O ATOM 393 OE2 GLU A 23 0.711 -6.274 3.800 1.00 0.00 O ATOM 0 H GLU A 23 0.681 -1.261 4.362 1.00 0.00 H new ATOM 0 HA GLU A 23 3.168 -2.533 4.924 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.517 -2.447 2.371 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.791 -3.595 2.731 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.723 -3.513 4.818 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.076 -3.925 3.243 1.00 0.00 H new ATOM 400 N ILE A 24 3.133 -0.184 2.590 1.00 0.00 N ATOM 401 CA ILE A 24 4.008 0.714 1.846 1.00 0.00 C ATOM 402 C ILE A 24 4.770 1.618 2.814 1.00 0.00 C ATOM 403 O ILE A 24 5.869 2.077 2.510 1.00 0.00 O ATOM 404 CB ILE A 24 3.217 1.567 0.814 1.00 0.00 C ATOM 405 CG1 ILE A 24 4.054 2.744 0.296 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.917 2.066 1.414 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.547 3.318 -1.008 1.00 0.00 C ATOM 0 H ILE A 24 2.136 -0.039 2.429 1.00 0.00 H new ATOM 0 HA ILE A 24 4.718 0.104 1.287 1.00 0.00 H new ATOM 0 HB ILE A 24 2.986 0.923 -0.035 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.065 3.531 1.050 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.085 2.416 0.163 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.380 2.660 0.675 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.303 1.216 1.711 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.132 2.681 2.288 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.186 4.146 -1.314 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.562 2.545 -1.776 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.527 3.678 -0.875 1.00 0.00 H new ATOM 419 N GLU A 25 4.182 1.858 3.981 1.00 0.00 N ATOM 420 CA GLU A 25 4.813 2.696 4.991 1.00 0.00 C ATOM 421 C GLU A 25 6.100 2.051 5.495 1.00 0.00 C ATOM 422 O GLU A 25 7.145 2.699 5.570 1.00 0.00 O ATOM 423 CB GLU A 25 3.855 2.933 6.160 1.00 0.00 C ATOM 424 CG GLU A 25 4.432 3.824 7.248 1.00 0.00 C ATOM 425 CD GLU A 25 3.438 4.105 8.359 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.473 3.327 8.503 1.00 0.00 O ATOM 427 OE2 GLU A 25 3.626 5.104 9.084 1.00 0.00 O ATOM 0 H GLU A 25 3.272 1.485 4.249 1.00 0.00 H new ATOM 0 HA GLU A 25 5.058 3.655 4.535 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.938 3.384 5.781 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.582 1.972 6.596 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.318 3.349 7.670 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.755 4.767 6.807 1.00 0.00 H new ATOM 434 N ARG A 26 6.020 0.767 5.836 1.00 0.00 N ATOM 435 CA ARG A 26 7.183 0.037 6.329 1.00 0.00 C ATOM 436 C ARG A 26 8.239 -0.103 5.236 1.00 0.00 C ATOM 437 O ARG A 26 9.438 0.007 5.497 1.00 0.00 O ATOM 438 CB ARG A 26 6.768 -1.345 6.835 1.00 0.00 C ATOM 439 CG ARG A 26 7.941 -2.229 7.223 1.00 0.00 C ATOM 440 CD ARG A 26 7.499 -3.661 7.481 1.00 0.00 C ATOM 441 NE ARG A 26 7.749 -4.071 8.859 1.00 0.00 N ATOM 442 CZ ARG A 26 7.127 -5.085 9.451 1.00 0.00 C ATOM 443 NH1 ARG A 26 6.221 -5.789 8.784 1.00 0.00 N ATOM 444 NH2 ARG A 26 7.409 -5.398 10.708 1.00 0.00 N ATOM 0 H ARG A 26 5.165 0.213 5.780 1.00 0.00 H new ATOM 0 HA ARG A 26 7.613 0.603 7.155 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.113 -1.225 7.698 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.187 -1.846 6.061 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.687 -2.215 6.428 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.420 -1.828 8.117 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.436 -3.757 7.261 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.027 -4.331 6.802 1.00 0.00 H new ATOM 0 HE ARG A 26 8.440 -3.550 9.398 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.002 -5.552 7.816 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.744 -6.567 9.239 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.105 -4.860 11.224 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.930 -6.177 11.159 1.00 0.00 H new ATOM 458 N HIS A 27 7.783 -0.345 4.012 1.00 0.00 N ATOM 459 CA HIS A 27 8.683 -0.501 2.878 1.00 0.00 C ATOM 460 C HIS A 27 9.292 0.839 2.473 1.00 0.00 C ATOM 461 O HIS A 27 10.323 0.880 1.804 1.00 0.00 O ATOM 462 CB HIS A 27 7.940 -1.116 1.691 1.00 0.00 C ATOM 463 CG HIS A 27 8.084 -2.604 1.606 1.00 0.00 C ATOM 464 ND1 HIS A 27 9.297 -3.233 1.414 1.00 0.00 N ATOM 465 CD2 HIS A 27 7.160 -3.592 1.690 1.00 0.00 C ATOM 466 CE1 HIS A 27 9.113 -4.542 1.383 1.00 0.00 C ATOM 467 NE2 HIS A 27 7.826 -4.784 1.549 1.00 0.00 N ATOM 0 H HIS A 27 6.794 -0.437 3.781 1.00 0.00 H new ATOM 0 HA HIS A 27 9.490 -1.169 3.179 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.882 -0.864 1.764 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.311 -0.669 0.769 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.098 -3.465 1.840 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.884 -5.286 1.245 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.395 -5.708 1.569 1.00 0.00 H new ATOM 476 N LYS A 28 8.654 1.933 2.885 1.00 0.00 N ATOM 477 CA LYS A 28 9.146 3.266 2.564 1.00 0.00 C ATOM 478 C LYS A 28 10.293 3.649 3.488 1.00 0.00 C ATOM 479 O LYS A 28 11.247 4.304 3.073 1.00 0.00 O ATOM 480 CB LYS A 28 8.021 4.297 2.677 1.00 0.00 C ATOM 481 CG LYS A 28 8.286 5.574 1.896 1.00 0.00 C ATOM 482 CD LYS A 28 8.556 6.747 2.824 1.00 0.00 C ATOM 483 CE LYS A 28 7.264 7.347 3.354 1.00 0.00 C ATOM 484 NZ LYS A 28 7.272 8.834 3.287 1.00 0.00 N ATOM 0 H LYS A 28 7.798 1.920 3.440 1.00 0.00 H new ATOM 0 HA LYS A 28 9.510 3.254 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.093 3.850 2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.873 4.547 3.727 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.140 5.427 1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.428 5.799 1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.174 6.417 3.659 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.122 7.511 2.291 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.422 6.963 2.778 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.114 7.031 4.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.373 9.203 3.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.059 9.203 3.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.389 9.136 2.299 1.00 0.00 H new ATOM 498 N GLN A 29 10.195 3.231 4.745 1.00 0.00 N ATOM 499 CA GLN A 29 11.230 3.524 5.727 1.00 0.00 C ATOM 500 C GLN A 29 12.447 2.635 5.501 1.00 0.00 C ATOM 501 O GLN A 29 13.576 3.019 5.812 1.00 0.00 O ATOM 502 CB GLN A 29 10.692 3.326 7.144 1.00 0.00 C ATOM 503 CG GLN A 29 11.593 3.904 8.223 1.00 0.00 C ATOM 504 CD GLN A 29 11.548 3.106 9.512 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.504 2.572 9.887 1.00 0.00 O ATOM 506 NE2 GLN A 29 12.682 3.020 10.196 1.00 0.00 N ATOM 0 H GLN A 29 9.410 2.689 5.107 1.00 0.00 H new ATOM 0 HA GLN A 29 11.531 4.565 5.608 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.708 3.789 7.218 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.558 2.260 7.327 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.619 3.936 7.856 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.295 4.933 8.427 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.524 3.479 9.848 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.712 2.495 11.070 1.00 0.00 H new ATOM 515 N SER A 30 12.210 1.447 4.954 1.00 0.00 N ATOM 516 CA SER A 30 13.287 0.503 4.682 1.00 0.00 C ATOM 517 C SER A 30 14.050 0.898 3.419 1.00 0.00 C ATOM 518 O SER A 30 15.278 0.827 3.378 1.00 0.00 O ATOM 519 CB SER A 30 12.728 -0.913 4.533 1.00 0.00 C ATOM 520 OG SER A 30 13.744 -1.885 4.709 1.00 0.00 O ATOM 0 H SER A 30 11.282 1.116 4.691 1.00 0.00 H new ATOM 0 HA SER A 30 13.978 0.525 5.525 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.937 -1.073 5.265 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.278 -1.028 3.547 1.00 0.00 H new ATOM 0 HG SER A 30 13.360 -2.781 4.610 1.00 0.00 H new ATOM 526 N ILE A 31 13.314 1.313 2.393 1.00 0.00 N ATOM 527 CA ILE A 31 13.922 1.719 1.132 1.00 0.00 C ATOM 528 C ILE A 31 14.557 3.100 1.251 1.00 0.00 C ATOM 529 O ILE A 31 15.512 3.421 0.542 1.00 0.00 O ATOM 530 CB ILE A 31 12.883 1.726 -0.006 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.515 2.170 -1.324 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.713 2.632 0.348 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.411 1.124 -1.948 1.00 0.00 C ATOM 0 H ILE A 31 12.296 1.377 2.411 1.00 0.00 H new ATOM 0 HA ILE A 31 14.699 0.992 0.896 1.00 0.00 H new ATOM 0 HB ILE A 31 12.515 0.708 -0.131 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.724 2.426 -2.029 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.094 3.077 -1.152 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.988 2.626 -0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.237 2.272 1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.074 3.648 0.504 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.825 1.508 -2.880 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.224 0.885 -1.262 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.832 0.224 -2.152 1.00 0.00 H new ATOM 545 N LYS A 32 14.027 3.911 2.161 1.00 0.00 N ATOM 546 CA LYS A 32 14.546 5.253 2.382 1.00 0.00 C ATOM 547 C LYS A 32 15.761 5.212 3.301 1.00 0.00 C ATOM 548 O LYS A 32 16.678 6.023 3.173 1.00 0.00 O ATOM 549 CB LYS A 32 13.464 6.153 2.982 1.00 0.00 C ATOM 550 CG LYS A 32 13.968 7.532 3.373 1.00 0.00 C ATOM 551 CD LYS A 32 13.223 8.629 2.630 1.00 0.00 C ATOM 552 CE LYS A 32 13.434 8.527 1.129 1.00 0.00 C ATOM 553 NZ LYS A 32 12.200 8.866 0.369 1.00 0.00 N ATOM 0 H LYS A 32 13.238 3.661 2.757 1.00 0.00 H new ATOM 0 HA LYS A 32 14.850 5.664 1.420 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.653 6.262 2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.045 5.666 3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.849 7.673 4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.034 7.605 3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.158 8.563 2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.563 9.603 2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.240 9.197 0.830 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.750 7.515 0.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.387 8.784 -0.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.437 8.211 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.912 9.840 0.591 1.00 0.00 H new ATOM 567 N LYS A 33 15.760 4.257 4.226 1.00 0.00 N ATOM 568 CA LYS A 33 16.866 4.102 5.162 1.00 0.00 C ATOM 569 C LYS A 33 18.053 3.436 4.479 1.00 0.00 C ATOM 570 O LYS A 33 19.207 3.717 4.802 1.00 0.00 O ATOM 571 CB LYS A 33 16.426 3.278 6.374 1.00 0.00 C ATOM 572 CG LYS A 33 17.565 2.931 7.319 1.00 0.00 C ATOM 573 CD LYS A 33 17.144 1.884 8.336 1.00 0.00 C ATOM 574 CE LYS A 33 18.248 1.613 9.346 1.00 0.00 C ATOM 575 NZ LYS A 33 18.645 0.178 9.365 1.00 0.00 N ATOM 0 H LYS A 33 15.006 3.580 4.347 1.00 0.00 H new ATOM 0 HA LYS A 33 17.170 5.092 5.502 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.665 3.833 6.923 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.960 2.356 6.026 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.415 2.562 6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 33 17.896 3.831 7.837 1.00 0.00 H new ATOM 0 HD2 LYS A 33 16.248 2.221 8.857 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.885 0.959 7.821 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.117 2.227 9.107 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.912 1.910 10.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 19.400 0.036 10.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.823 -0.406 9.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 18.990 -0.099 8.424 1.00 0.00 H new ATOM 885 N SER B 11 16.779 -2.032 -4.698 1.00 0.00 N ATOM 886 CA SER B 11 15.849 -2.107 -5.818 1.00 0.00 C ATOM 887 C SER B 11 14.623 -2.936 -5.451 1.00 0.00 C ATOM 888 O SER B 11 13.529 -2.711 -5.973 1.00 0.00 O ATOM 889 CB SER B 11 16.539 -2.710 -7.042 1.00 0.00 C ATOM 890 OG SER B 11 17.783 -2.077 -7.291 1.00 0.00 O ATOM 0 HA SER B 11 15.523 -1.094 -6.056 1.00 0.00 H new ATOM 0 HB2 SER B 11 16.696 -3.777 -6.886 1.00 0.00 H new ATOM 0 HB3 SER B 11 15.894 -2.607 -7.915 1.00 0.00 H new ATOM 0 HG SER B 11 18.202 -1.832 -6.439 1.00 0.00 H new ATOM 896 N HIS B 12 14.809 -3.894 -4.549 1.00 0.00 N ATOM 897 CA HIS B 12 13.717 -4.752 -4.117 1.00 0.00 C ATOM 898 C HIS B 12 12.728 -3.957 -3.257 1.00 0.00 C ATOM 899 O HIS B 12 11.517 -4.027 -3.467 1.00 0.00 O ATOM 900 CB HIS B 12 14.288 -5.992 -3.389 1.00 0.00 C ATOM 901 CG HIS B 12 13.666 -6.322 -2.061 1.00 0.00 C ATOM 902 ND1 HIS B 12 14.129 -6.142 -0.805 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 12.425 -6.912 -1.933 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 13.170 -6.622 0.054 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 12.152 -7.081 -0.651 1.00 0.00 N flip ATOM 0 H HIS B 12 15.705 -4.094 -4.105 1.00 0.00 H new ATOM 0 HA HIS B 12 13.159 -5.113 -4.981 1.00 0.00 H new ATOM 0 HB2 HIS B 12 14.177 -6.856 -4.044 1.00 0.00 H new ATOM 0 HB3 HIS B 12 15.357 -5.840 -3.239 1.00 0.00 H new ATOM 0 HD2 HIS B 12 11.779 -7.192 -2.752 1.00 0.00 H new ATOM 0 HE1 HIS B 12 13.238 -6.624 1.132 1.00 0.00 H new ATOM 0 HE2 HIS B 12 11.301 -7.495 -0.271 1.00 0.00 H new ATOM 914 N HIS B 13 13.248 -3.188 -2.302 1.00 0.00 N ATOM 915 CA HIS B 13 12.392 -2.379 -1.444 1.00 0.00 C ATOM 916 C HIS B 13 11.652 -1.338 -2.273 1.00 0.00 C ATOM 917 O HIS B 13 10.570 -0.893 -1.902 1.00 0.00 O ATOM 918 CB HIS B 13 13.200 -1.673 -0.356 1.00 0.00 C ATOM 919 CG HIS B 13 14.047 -2.583 0.470 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.711 -3.890 0.749 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.225 -2.357 1.087 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.650 -4.430 1.506 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.580 -3.520 1.725 1.00 0.00 N ATOM 0 H HIS B 13 14.246 -3.110 -2.106 1.00 0.00 H new ATOM 0 HA HIS B 13 11.677 -3.049 -0.966 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.840 -0.925 -0.823 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.513 -1.139 0.301 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.785 -1.433 1.080 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.655 -5.443 1.881 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.426 -3.658 2.278 1.00 0.00 H new ATOM 932 N ALA B 14 12.250 -0.952 -3.398 1.00 0.00 N ATOM 933 CA ALA B 14 11.647 0.037 -4.281 1.00 0.00 C ATOM 934 C ALA B 14 10.366 -0.507 -4.892 1.00 0.00 C ATOM 935 O ALA B 14 9.314 0.125 -4.818 1.00 0.00 O ATOM 936 CB ALA B 14 12.627 0.445 -5.370 1.00 0.00 C ATOM 0 H ALA B 14 13.150 -1.310 -3.717 1.00 0.00 H new ATOM 0 HA ALA B 14 11.399 0.921 -3.693 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.160 1.184 -6.021 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.519 0.874 -4.914 1.00 0.00 H new ATOM 0 HB3 ALA B 14 12.905 -0.431 -5.956 1.00 0.00 H new ATOM 942 N LYS B 15 10.456 -1.692 -5.483 1.00 0.00 N ATOM 943 CA LYS B 15 9.294 -2.325 -6.087 1.00 0.00 C ATOM 944 C LYS B 15 8.262 -2.676 -5.017 1.00 0.00 C ATOM 945 O LYS B 15 7.080 -2.849 -5.314 1.00 0.00 O ATOM 946 CB LYS B 15 9.707 -3.585 -6.851 1.00 0.00 C ATOM 947 CG LYS B 15 9.268 -3.586 -8.305 1.00 0.00 C ATOM 948 CD LYS B 15 10.011 -4.640 -9.111 1.00 0.00 C ATOM 949 CE LYS B 15 9.176 -5.899 -9.284 1.00 0.00 C ATOM 950 NZ LYS B 15 10.021 -7.124 -9.335 1.00 0.00 N ATOM 0 H LYS B 15 11.319 -2.231 -5.556 1.00 0.00 H new ATOM 0 HA LYS B 15 8.846 -1.621 -6.789 1.00 0.00 H new ATOM 0 HB2 LYS B 15 10.791 -3.687 -6.808 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.285 -4.457 -6.352 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.196 -3.772 -8.362 1.00 0.00 H new ATOM 0 HG3 LYS B 15 9.445 -2.602 -8.740 1.00 0.00 H new ATOM 0 HD2 LYS B 15 10.269 -4.236 -10.090 1.00 0.00 H new ATOM 0 HD3 LYS B 15 10.947 -4.889 -8.611 1.00 0.00 H new ATOM 0 HE2 LYS B 15 8.468 -5.981 -8.460 1.00 0.00 H new ATOM 0 HE3 LYS B 15 8.591 -5.823 -10.201 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 9.414 -7.960 -9.454 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 10.680 -7.058 -10.137 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 10.560 -7.211 -8.450 1.00 0.00 H new ATOM 964 N GLU B 16 8.719 -2.780 -3.769 1.00 0.00 N ATOM 965 CA GLU B 16 7.840 -3.110 -2.656 1.00 0.00 C ATOM 966 C GLU B 16 6.958 -1.924 -2.276 1.00 0.00 C ATOM 967 O GLU B 16 5.765 -2.088 -2.023 1.00 0.00 O ATOM 968 CB GLU B 16 8.661 -3.557 -1.446 1.00 0.00 C ATOM 969 CG GLU B 16 9.370 -4.885 -1.649 1.00 0.00 C ATOM 970 CD GLU B 16 8.478 -6.074 -1.348 1.00 0.00 C ATOM 971 OE1 GLU B 16 7.323 -5.857 -0.925 1.00 0.00 O ATOM 972 OE2 GLU B 16 8.935 -7.221 -1.534 1.00 0.00 O ATOM 0 H GLU B 16 9.695 -2.640 -3.507 1.00 0.00 H new ATOM 0 HA GLU B 16 7.193 -3.928 -2.973 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.401 -2.791 -1.217 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.004 -3.634 -0.580 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.722 -4.951 -2.678 1.00 0.00 H new ATOM 0 HG3 GLU B 16 10.251 -4.924 -1.008 1.00 0.00 H new ATOM 979 N ILE B 17 7.543 -0.728 -2.234 1.00 0.00 N ATOM 980 CA ILE B 17 6.788 0.468 -1.883 1.00 0.00 C ATOM 981 C ILE B 17 5.830 0.850 -3.012 1.00 0.00 C ATOM 982 O ILE B 17 4.701 1.276 -2.764 1.00 0.00 O ATOM 983 CB ILE B 17 7.733 1.652 -1.545 1.00 0.00 C ATOM 984 CG1 ILE B 17 6.964 2.975 -1.439 1.00 0.00 C ATOM 985 CG2 ILE B 17 8.842 1.764 -2.580 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.165 3.686 -0.120 1.00 0.00 C ATOM 0 H ILE B 17 8.529 -0.564 -2.437 1.00 0.00 H new ATOM 0 HA ILE B 17 6.202 0.243 -0.992 1.00 0.00 H new ATOM 0 HB ILE B 17 8.180 1.449 -0.572 1.00 0.00 H new ATOM 0 HG12 ILE B 17 7.277 3.634 -2.249 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.901 2.780 -1.579 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.494 2.600 -2.326 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.423 0.842 -2.592 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.405 1.931 -3.565 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.592 4.613 -0.115 1.00 0.00 H new ATOM 0 HD12 ILE B 17 6.825 3.046 0.694 1.00 0.00 H new ATOM 0 HD13 ILE B 17 8.223 3.912 0.014 1.00 0.00 H new ATOM 998 N GLU B 18 6.280 0.684 -4.250 1.00 0.00 N ATOM 999 CA GLU B 18 5.454 1.003 -5.407 1.00 0.00 C ATOM 1000 C GLU B 18 4.335 -0.021 -5.568 1.00 0.00 C ATOM 1001 O GLU B 18 3.256 0.294 -6.071 1.00 0.00 O ATOM 1002 CB GLU B 18 6.310 1.046 -6.675 1.00 0.00 C ATOM 1003 CG GLU B 18 6.736 2.450 -7.073 1.00 0.00 C ATOM 1004 CD GLU B 18 6.932 2.597 -8.569 1.00 0.00 C ATOM 1005 OE1 GLU B 18 6.846 1.575 -9.283 1.00 0.00 O ATOM 1006 OE2 GLU B 18 7.171 3.734 -9.028 1.00 0.00 O ATOM 0 H GLU B 18 7.210 0.331 -4.478 1.00 0.00 H new ATOM 0 HA GLU B 18 5.007 1.984 -5.248 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.199 0.434 -6.524 1.00 0.00 H new ATOM 0 HB3 GLU B 18 5.751 0.598 -7.496 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.983 3.163 -6.737 1.00 0.00 H new ATOM 0 HG3 GLU B 18 7.665 2.703 -6.562 1.00 0.00 H new ATOM 1013 N ARG B 19 4.602 -1.250 -5.135 1.00 0.00 N ATOM 1014 CA ARG B 19 3.621 -2.324 -5.229 1.00 0.00 C ATOM 1015 C ARG B 19 2.495 -2.130 -4.218 1.00 0.00 C ATOM 1016 O ARG B 19 1.323 -2.348 -4.529 1.00 0.00 O ATOM 1017 CB ARG B 19 4.295 -3.679 -5.004 1.00 0.00 C ATOM 1018 CG ARG B 19 3.340 -4.857 -5.100 1.00 0.00 C ATOM 1019 CD ARG B 19 4.061 -6.178 -4.879 1.00 0.00 C ATOM 1020 NE ARG B 19 5.140 -6.380 -5.842 1.00 0.00 N ATOM 1021 CZ ARG B 19 6.014 -7.378 -5.769 1.00 0.00 C ATOM 1022 NH1 ARG B 19 5.935 -8.261 -4.783 1.00 0.00 N ATOM 1023 NH2 ARG B 19 6.968 -7.495 -6.682 1.00 0.00 N ATOM 0 H ARG B 19 5.490 -1.526 -4.716 1.00 0.00 H new ATOM 0 HA ARG B 19 3.191 -2.299 -6.230 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.090 -3.806 -5.738 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.765 -3.683 -4.021 1.00 0.00 H new ATOM 0 HG2 ARG B 19 2.547 -4.746 -4.360 1.00 0.00 H new ATOM 0 HG3 ARG B 19 2.863 -4.861 -6.080 1.00 0.00 H new ATOM 0 HD2 ARG B 19 4.468 -6.204 -3.868 1.00 0.00 H new ATOM 0 HD3 ARG B 19 3.347 -6.998 -4.957 1.00 0.00 H new ATOM 0 HE ARG B 19 5.228 -5.718 -6.613 1.00 0.00 H new ATOM 0 HH11 ARG B 19 5.202 -8.175 -4.079 1.00 0.00 H new ATOM 0 HH12 ARG B 19 6.607 -9.026 -4.729 1.00 0.00 H new ATOM 0 HH21 ARG B 19 7.032 -6.818 -7.442 1.00 0.00 H new ATOM 0 HH22 ARG B 19 7.638 -8.262 -6.624 1.00 0.00 H new ATOM 1037 N LEU B 20 2.855 -1.717 -3.006 1.00 0.00 N ATOM 1038 CA LEU B 20 1.869 -1.496 -1.958 1.00 0.00 C ATOM 1039 C LEU B 20 1.052 -0.243 -2.249 1.00 0.00 C ATOM 1040 O LEU B 20 -0.092 -0.124 -1.814 1.00 0.00 O ATOM 1041 CB LEU B 20 2.556 -1.379 -0.597 1.00 0.00 C ATOM 1042 CG LEU B 20 2.835 -2.709 0.106 1.00 0.00 C ATOM 1043 CD1 LEU B 20 1.563 -3.535 0.210 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.918 -3.483 -0.630 1.00 0.00 C ATOM 0 H LEU B 20 3.818 -1.530 -2.728 1.00 0.00 H new ATOM 0 HA LEU B 20 1.193 -2.351 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.500 -0.850 -0.728 1.00 0.00 H new ATOM 0 HB3 LEU B 20 1.935 -0.765 0.055 1.00 0.00 H new ATOM 0 HG LEU B 20 3.189 -2.498 1.115 1.00 0.00 H new ATOM 0 HD11 LEU B 20 1.781 -4.477 0.713 1.00 0.00 H new ATOM 0 HD12 LEU B 20 0.817 -2.983 0.781 1.00 0.00 H new ATOM 0 HD13 LEU B 20 1.178 -3.738 -0.789 1.00 0.00 H new ATOM 0 HD21 LEU B 20 4.104 -4.426 -0.116 1.00 0.00 H new ATOM 0 HD22 LEU B 20 3.592 -3.684 -1.651 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.835 -2.895 -0.651 1.00 0.00 H new ATOM 1056 N GLN B 21 1.644 0.686 -2.995 1.00 0.00 N ATOM 1057 CA GLN B 21 0.960 1.924 -3.352 1.00 0.00 C ATOM 1058 C GLN B 21 -0.085 1.662 -4.430 1.00 0.00 C ATOM 1059 O GLN B 21 -1.150 2.281 -4.444 1.00 0.00 O ATOM 1060 CB GLN B 21 1.963 2.971 -3.839 1.00 0.00 C ATOM 1061 CG GLN B 21 1.744 4.350 -3.237 1.00 0.00 C ATOM 1062 CD GLN B 21 3.013 5.178 -3.201 1.00 0.00 C ATOM 1063 OE1 GLN B 21 3.367 5.749 -2.169 1.00 0.00 O ATOM 1064 NE2 GLN B 21 3.707 5.249 -4.331 1.00 0.00 N ATOM 0 H GLN B 21 2.592 0.605 -3.362 1.00 0.00 H new ATOM 0 HA GLN B 21 0.460 2.307 -2.462 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.972 2.635 -3.599 1.00 0.00 H new ATOM 0 HB3 GLN B 21 1.901 3.044 -4.925 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.986 4.879 -3.815 1.00 0.00 H new ATOM 0 HG3 GLN B 21 1.356 4.243 -2.224 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.378 4.760 -5.163 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.570 5.792 -4.366 1.00 0.00 H new ATOM 1073 N LYS B 22 0.221 0.733 -5.328 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.699 0.381 -6.398 1.00 0.00 C ATOM 1075 C LYS B 22 -1.874 -0.410 -5.837 1.00 0.00 C ATOM 1076 O LYS B 22 -2.997 -0.323 -6.339 1.00 0.00 O ATOM 1077 CB LYS B 22 0.019 -0.436 -7.475 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.090 0.165 -8.866 1.00 0.00 C ATOM 1079 CD LYS B 22 -1.396 -0.224 -9.541 1.00 0.00 C ATOM 1080 CE LYS B 22 -1.425 -1.705 -9.885 1.00 0.00 C ATOM 1081 NZ LYS B 22 -1.625 -1.933 -11.343 1.00 0.00 N ATOM 0 H LYS B 22 1.098 0.212 -5.335 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.073 1.299 -6.851 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.072 -0.527 -7.209 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.394 -1.445 -7.490 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -0.023 1.251 -8.800 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.749 -0.170 -9.475 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -2.232 0.014 -8.883 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -1.527 0.364 -10.449 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -0.490 -2.169 -9.570 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -2.226 -2.191 -9.328 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -1.639 -2.955 -11.536 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -2.529 -1.512 -11.639 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -0.847 -1.491 -11.873 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.606 -1.179 -4.786 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.635 -1.987 -4.146 1.00 0.00 C ATOM 1097 C GLU B 23 -3.635 -1.107 -3.405 1.00 0.00 C ATOM 1098 O GLU B 23 -4.843 -1.257 -3.576 1.00 0.00 O ATOM 1099 CB GLU B 23 -2.003 -2.990 -3.181 1.00 0.00 C ATOM 1100 CG GLU B 23 -0.988 -3.911 -3.840 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.504 -5.328 -3.998 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -2.700 -5.493 -4.318 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -0.711 -6.274 -3.800 1.00 0.00 O ATOM 0 H GLU B 23 -0.683 -1.259 -4.360 1.00 0.00 H new ATOM 0 HA GLU B 23 -3.168 -2.533 -4.924 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -1.516 -2.446 -2.372 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -2.791 -3.594 -2.730 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -0.724 -3.513 -4.820 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -0.075 -3.925 -3.245 1.00 0.00 H new ATOM 1110 N ILE B 24 -3.133 -0.184 -2.589 1.00 0.00 N ATOM 1111 CA ILE B 24 -4.007 0.714 -1.845 1.00 0.00 C ATOM 1112 C ILE B 24 -4.770 1.617 -2.812 1.00 0.00 C ATOM 1113 O ILE B 24 -5.869 2.076 -2.509 1.00 0.00 O ATOM 1114 CB ILE B 24 -3.216 1.567 -0.813 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -4.054 2.744 -0.296 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.916 2.066 -1.413 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.546 3.318 1.010 1.00 0.00 C ATOM 0 H ILE B 24 -2.136 -0.040 -2.428 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.716 0.104 -1.286 1.00 0.00 H new ATOM 0 HB ILE B 24 -2.984 0.924 0.036 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -4.065 3.531 -1.050 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -5.085 2.415 -0.163 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -1.379 2.660 -0.674 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.302 1.216 -1.710 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -2.131 2.681 -2.287 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -4.185 4.146 1.317 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -3.561 2.544 1.778 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -2.526 3.677 0.877 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.182 1.859 -3.979 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.813 2.696 -4.990 1.00 0.00 C ATOM 1131 C GLU B 25 -6.101 2.051 -5.493 1.00 0.00 C ATOM 1132 O GLU B 25 -7.146 2.701 -5.568 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.855 2.935 -6.159 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.433 3.825 -7.247 1.00 0.00 C ATOM 1135 CD GLU B 25 -3.441 4.106 -8.357 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -2.474 3.327 -8.502 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -3.628 5.106 -9.083 1.00 0.00 O ATOM 0 H GLU B 25 -3.271 1.487 -4.247 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.058 3.655 -4.535 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -2.938 3.387 -5.780 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.580 1.974 -6.595 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.319 3.349 -7.668 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.757 4.768 -6.806 1.00 0.00 H new ATOM 1144 N ARG B 26 -6.021 0.768 -5.834 1.00 0.00 N ATOM 1145 CA ARG B 26 -7.184 0.038 -6.327 1.00 0.00 C ATOM 1146 C ARG B 26 -8.239 -0.103 -5.234 1.00 0.00 C ATOM 1147 O ARG B 26 -9.439 0.009 -5.495 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.769 -1.345 -6.833 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.942 -2.229 -7.221 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.500 -3.660 -7.478 1.00 0.00 C ATOM 1151 NE ARG B 26 -7.751 -4.070 -8.858 1.00 0.00 N ATOM 1152 CZ ARG B 26 -7.129 -5.085 -9.448 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -6.223 -5.788 -8.782 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -7.412 -5.398 -10.706 1.00 0.00 N ATOM 0 H ARG B 26 -5.166 0.214 -5.778 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.614 0.604 -7.153 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -6.114 -1.225 -7.696 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.188 -1.846 -6.059 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.688 -2.215 -6.426 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -8.420 -1.829 -8.115 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.437 -3.756 -7.259 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -8.027 -4.330 -6.799 1.00 0.00 H new ATOM 0 HE ARG B 26 -8.442 -3.548 -9.398 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -6.003 -5.550 -7.815 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -5.747 -6.567 -9.237 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -8.108 -4.859 -11.221 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -6.934 -6.177 -11.158 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.783 -0.345 -4.010 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.684 -0.500 -2.876 1.00 0.00 C ATOM 1170 C HIS B 27 -9.292 0.839 -2.471 1.00 0.00 C ATOM 1171 O HIS B 27 -10.322 0.880 -1.802 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.940 -1.117 -1.690 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.083 -2.605 -1.606 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.296 -3.235 -1.414 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -7.159 -3.591 -1.691 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -9.111 -4.543 -1.383 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -7.824 -4.784 -1.551 1.00 0.00 N ATOM 0 H HIS B 27 -6.794 -0.438 -3.779 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.493 -1.166 -3.176 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.882 -0.865 -1.764 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.310 -0.671 -0.767 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -6.097 -3.463 -1.841 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -9.881 -5.287 -1.244 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -7.393 -5.708 -1.573 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.654 1.932 -2.882 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.146 3.267 -2.561 1.00 0.00 C ATOM 1188 C LYS B 28 -10.293 3.650 -3.485 1.00 0.00 C ATOM 1189 O LYS B 28 -11.247 4.305 -3.068 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.020 4.297 -2.674 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.285 5.574 -1.893 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.555 6.748 -2.821 1.00 0.00 C ATOM 1193 CE LYS B 28 -7.264 7.347 -3.352 1.00 0.00 C ATOM 1194 NZ LYS B 28 -7.272 8.835 -3.283 1.00 0.00 N ATOM 0 H LYS B 28 -7.798 1.919 -3.436 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.510 3.256 -1.534 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.092 3.849 -2.319 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.871 4.547 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.139 5.427 -1.232 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.427 5.799 -1.260 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -9.174 6.419 -3.655 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -9.119 7.513 -2.287 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -6.422 6.962 -2.777 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -7.116 7.032 -4.385 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -6.374 9.205 -3.655 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -8.060 9.205 -3.852 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -7.388 9.136 -2.294 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.196 3.232 -4.742 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.231 3.526 -5.724 1.00 0.00 C ATOM 1210 C GLN B 29 -12.448 2.637 -5.498 1.00 0.00 C ATOM 1211 O GLN B 29 -13.576 3.020 -5.808 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.693 3.328 -7.141 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.595 3.906 -8.220 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.550 3.107 -9.507 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.507 2.572 -9.884 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -12.686 3.021 -10.190 1.00 0.00 N ATOM 0 H GLN B 29 -9.412 2.689 -5.104 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.531 4.567 -5.605 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.709 3.791 -7.215 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.558 2.262 -7.324 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.621 3.938 -7.852 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.297 4.934 -8.425 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -13.527 3.480 -9.841 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -12.717 2.496 -11.064 1.00 0.00 H new ATOM 1225 N SER B 30 -12.211 1.449 -4.951 1.00 0.00 N ATOM 1226 CA SER B 30 -13.288 0.505 -4.679 1.00 0.00 C ATOM 1227 C SER B 30 -14.050 0.898 -3.417 1.00 0.00 C ATOM 1228 O SER B 30 -15.278 0.827 -3.375 1.00 0.00 O ATOM 1229 CB SER B 30 -12.728 -0.911 -4.531 1.00 0.00 C ATOM 1230 OG SER B 30 -13.745 -1.883 -4.706 1.00 0.00 O ATOM 0 H SER B 30 -11.283 1.118 -4.688 1.00 0.00 H new ATOM 0 HA SER B 30 -13.980 0.528 -5.521 1.00 0.00 H new ATOM 0 HB2 SER B 30 -11.938 -1.071 -5.264 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.277 -1.026 -3.545 1.00 0.00 H new ATOM 0 HG SER B 30 -13.361 -2.779 -4.608 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.314 1.314 -2.390 1.00 0.00 N ATOM 1237 CA ILE B 31 -13.922 1.719 -1.128 1.00 0.00 C ATOM 1238 C ILE B 31 -14.556 3.100 -1.247 1.00 0.00 C ATOM 1239 O ILE B 31 -15.511 3.420 -0.538 1.00 0.00 O ATOM 1240 CB ILE B 31 -12.882 1.726 0.009 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.514 2.169 1.327 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.713 2.633 -0.345 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.411 1.124 1.950 1.00 0.00 C ATOM 0 H ILE B 31 -12.296 1.379 -2.408 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.699 0.992 -0.892 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.512 0.708 0.133 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.723 2.423 2.032 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.092 3.077 1.156 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -10.988 2.626 0.469 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.237 2.274 -1.258 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.075 3.649 -0.500 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.824 1.508 2.882 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.224 0.886 1.264 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.833 0.223 2.154 1.00 0.00 H new