USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 SER OG : rot -51:sc= 0.285 USER MOD Set 1.2: B 12 HIS : no HD1:sc= -4.59! K(o=-8.5!,f=-6.3) USER MOD Set 1.3: B 13 HIS : no HE2:sc= -4.2! C(o=-8.5!,f=-8.9!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.12) 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+ -178:sc= 0 (180deg=-0.00415) USER MOD Single : A 27 HIS : no HD1:sc= -7.55! C(o=-7.6!,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) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0314) 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+ -179:sc= 0 (180deg=-0.00313) USER MOD Single : B 27 HIS : no HD1:sc= -7.63! C(o=-7.6!,f=-5.9!) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 SER OG : rot -24:sc= 0.581 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.392 -2.705 2.404 1.00 0.00 N ATOM 205 CA HIS A 13 -11.740 -1.733 1.535 1.00 0.00 C ATOM 206 C HIS A 13 -11.307 -0.511 2.338 1.00 0.00 C ATOM 207 O HIS A 13 -10.389 0.204 1.946 1.00 0.00 O ATOM 208 CB HIS A 13 -12.664 -1.285 0.404 1.00 0.00 C ATOM 209 CG HIS A 13 -13.322 -2.399 -0.342 1.00 0.00 C ATOM 210 ND1 HIS A 13 -12.746 -3.638 -0.529 1.00 0.00 N ATOM 211 CD2 HIS A 13 -14.519 -2.443 -0.965 1.00 0.00 C ATOM 212 CE1 HIS A 13 -13.564 -4.396 -1.240 1.00 0.00 C ATOM 213 NE2 HIS A 13 -14.646 -3.693 -1.516 1.00 0.00 N ATOM 0 HA HIS A 13 -10.867 -2.219 1.100 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.436 -0.638 0.819 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.089 -0.684 -0.300 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.242 -1.643 -1.019 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.378 -5.416 -1.543 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.447 -4.025 -2.052 1.00 0.00 H new ATOM 222 N ALA A 14 -11.982 -0.276 3.462 1.00 0.00 N ATOM 223 CA ALA A 14 -11.665 0.861 4.317 1.00 0.00 C ATOM 224 C ALA A 14 -10.392 0.595 5.104 1.00 0.00 C ATOM 225 O ALA A 14 -9.460 1.398 5.089 1.00 0.00 O ATOM 226 CB ALA A 14 -12.823 1.156 5.257 1.00 0.00 C ATOM 0 H ALA A 14 -12.749 -0.857 3.799 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.502 1.735 3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.571 2.008 5.889 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.715 1.388 4.674 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.015 0.284 5.883 1.00 0.00 H new ATOM 232 N LYS A 15 -10.351 -0.548 5.777 1.00 0.00 N ATOM 233 CA LYS A 15 -9.180 -0.927 6.550 1.00 0.00 C ATOM 234 C LYS A 15 -8.048 -1.366 5.623 1.00 0.00 C ATOM 235 O LYS A 15 -6.895 -1.467 6.043 1.00 0.00 O ATOM 236 CB LYS A 15 -9.524 -2.053 7.527 1.00 0.00 C ATOM 237 CG LYS A 15 -10.495 -1.633 8.618 1.00 0.00 C ATOM 238 CD LYS A 15 -10.144 -2.270 9.952 1.00 0.00 C ATOM 239 CE LYS A 15 -10.496 -1.358 11.116 1.00 0.00 C ATOM 240 NZ LYS A 15 -11.699 -1.836 11.852 1.00 0.00 N ATOM 0 H LYS A 15 -11.113 -1.225 5.802 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.850 -0.058 7.120 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.953 -2.887 6.971 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.606 -2.416 7.989 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.484 -0.548 8.718 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.508 -1.917 8.334 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.676 -3.216 10.056 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.079 -2.499 9.978 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.650 -1.301 11.801 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.675 -0.349 10.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.906 -1.187 12.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.513 -1.866 11.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.520 -2.789 12.228 1.00 0.00 H new ATOM 254 N GLU A 16 -8.381 -1.622 4.357 1.00 0.00 N ATOM 255 CA GLU A 16 -7.391 -2.043 3.378 1.00 0.00 C ATOM 256 C GLU A 16 -6.728 -0.835 2.728 1.00 0.00 C ATOM 257 O GLU A 16 -5.546 -0.879 2.394 1.00 0.00 O ATOM 258 CB GLU A 16 -8.037 -2.925 2.308 1.00 0.00 C ATOM 259 CG GLU A 16 -7.064 -3.396 1.240 1.00 0.00 C ATOM 260 CD GLU A 16 -6.802 -4.887 1.307 1.00 0.00 C ATOM 261 OE1 GLU A 16 -6.287 -5.353 2.345 1.00 0.00 O ATOM 262 OE2 GLU A 16 -7.110 -5.589 0.322 1.00 0.00 O ATOM 0 H GLU A 16 -9.330 -1.544 3.990 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.627 -2.622 3.897 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.486 -3.795 2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.846 -2.371 1.832 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.460 -3.144 0.256 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.121 -2.860 1.351 1.00 0.00 H new ATOM 269 N ILE A 17 -7.486 0.248 2.558 1.00 0.00 N ATOM 270 CA ILE A 17 -6.940 1.458 1.955 1.00 0.00 C ATOM 271 C ILE A 17 -6.095 2.222 2.968 1.00 0.00 C ATOM 272 O ILE A 17 -5.072 2.812 2.620 1.00 0.00 O ATOM 273 CB ILE A 17 -8.053 2.376 1.406 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.448 3.614 0.731 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.019 2.776 2.512 1.00 0.00 C ATOM 276 CD1 ILE A 17 -6.987 4.688 1.698 1.00 0.00 C ATOM 0 H ILE A 17 -8.468 0.310 2.826 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.313 1.150 1.118 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.615 1.821 0.655 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.600 3.303 0.120 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.188 4.043 0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.794 3.423 2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.478 1.882 2.935 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.477 3.310 3.293 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.573 5.527 1.139 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.834 5.031 2.292 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.222 4.279 2.358 1.00 0.00 H new ATOM 288 N GLU A 18 -6.522 2.192 4.226 1.00 0.00 N ATOM 289 CA GLU A 18 -5.794 2.869 5.290 1.00 0.00 C ATOM 290 C GLU A 18 -4.588 2.040 5.717 1.00 0.00 C ATOM 291 O GLU A 18 -3.513 2.578 5.987 1.00 0.00 O ATOM 292 CB GLU A 18 -6.710 3.120 6.489 1.00 0.00 C ATOM 293 CG GLU A 18 -6.410 4.417 7.223 1.00 0.00 C ATOM 294 CD GLU A 18 -5.976 4.189 8.657 1.00 0.00 C ATOM 295 OE1 GLU A 18 -4.840 3.712 8.865 1.00 0.00 O ATOM 296 OE2 GLU A 18 -6.772 4.485 9.573 1.00 0.00 O ATOM 0 H GLU A 18 -7.366 1.707 4.532 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.444 3.829 4.911 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.745 3.136 6.148 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.618 2.288 7.187 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.627 4.958 6.692 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.297 5.050 7.212 1.00 0.00 H new ATOM 303 N ARG A 19 -4.773 0.724 5.768 1.00 0.00 N ATOM 304 CA ARG A 19 -3.699 -0.181 6.152 1.00 0.00 C ATOM 305 C ARG A 19 -2.680 -0.306 5.029 1.00 0.00 C ATOM 306 O ARG A 19 -1.502 -0.569 5.272 1.00 0.00 O ATOM 307 CB ARG A 19 -4.261 -1.558 6.508 1.00 0.00 C ATOM 308 CG ARG A 19 -3.227 -2.504 7.096 1.00 0.00 C ATOM 309 CD ARG A 19 -3.075 -2.301 8.595 1.00 0.00 C ATOM 310 NE ARG A 19 -1.770 -2.743 9.078 1.00 0.00 N ATOM 311 CZ ARG A 19 -0.655 -2.032 8.942 1.00 0.00 C ATOM 312 NH1 ARG A 19 -0.688 -0.851 8.341 1.00 0.00 N ATOM 313 NH2 ARG A 19 0.495 -2.502 9.408 1.00 0.00 N ATOM 0 H ARG A 19 -5.656 0.263 5.548 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.202 0.231 7.030 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.076 -1.435 7.221 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.687 -2.010 5.612 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.519 -3.535 6.895 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.266 -2.344 6.607 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.211 -1.246 8.834 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.859 -2.850 9.116 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.711 -3.647 9.546 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.570 -0.486 7.982 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.169 -0.307 8.238 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.524 -3.410 9.871 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.350 -1.955 9.303 1.00 0.00 H new ATOM 327 N LEU A 20 -3.136 -0.105 3.797 1.00 0.00 N ATOM 328 CA LEU A 20 -2.254 -0.185 2.643 1.00 0.00 C ATOM 329 C LEU A 20 -1.345 1.034 2.597 1.00 0.00 C ATOM 330 O LEU A 20 -0.155 0.921 2.310 1.00 0.00 O ATOM 331 CB LEU A 20 -3.067 -0.286 1.350 1.00 0.00 C ATOM 332 CG LEU A 20 -3.462 -1.705 0.942 1.00 0.00 C ATOM 333 CD1 LEU A 20 -4.571 -1.671 -0.098 1.00 0.00 C ATOM 334 CD2 LEU A 20 -2.254 -2.462 0.411 1.00 0.00 C ATOM 0 H LEU A 20 -4.107 0.113 3.575 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.641 -1.082 2.736 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.973 0.309 1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.490 0.161 0.540 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.834 -2.227 1.824 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.840 -2.690 -0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.444 -1.166 0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.226 -1.132 -0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.553 -3.470 0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.853 -1.942 -0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.489 -2.516 1.186 1.00 0.00 H new ATOM 346 N GLN A 21 -1.914 2.199 2.894 1.00 0.00 N ATOM 347 CA GLN A 21 -1.152 3.440 2.897 1.00 0.00 C ATOM 348 C GLN A 21 -0.028 3.375 3.926 1.00 0.00 C ATOM 349 O GLN A 21 1.117 3.726 3.634 1.00 0.00 O ATOM 350 CB GLN A 21 -2.070 4.627 3.200 1.00 0.00 C ATOM 351 CG GLN A 21 -1.345 5.963 3.240 1.00 0.00 C ATOM 352 CD GLN A 21 -2.293 7.143 3.166 1.00 0.00 C ATOM 353 OE1 GLN A 21 -2.585 7.784 4.176 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.782 7.436 1.966 1.00 0.00 N ATOM 0 H GLN A 21 -2.899 2.308 3.135 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.714 3.576 1.908 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.854 4.671 2.444 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.561 4.461 4.159 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.761 6.028 4.158 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.641 6.015 2.410 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.513 6.878 1.156 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.426 8.219 1.855 1.00 0.00 H new ATOM 363 N LYS A 22 -0.360 2.919 5.130 1.00 0.00 N ATOM 364 CA LYS A 22 0.626 2.804 6.198 1.00 0.00 C ATOM 365 C LYS A 22 1.705 1.790 5.831 1.00 0.00 C ATOM 366 O LYS A 22 2.867 1.939 6.210 1.00 0.00 O ATOM 367 CB LYS A 22 -0.052 2.395 7.507 1.00 0.00 C ATOM 368 CG LYS A 22 -0.140 3.519 8.525 1.00 0.00 C ATOM 369 CD LYS A 22 1.241 3.968 8.977 1.00 0.00 C ATOM 370 CE LYS A 22 1.664 5.252 8.282 1.00 0.00 C ATOM 371 NZ LYS A 22 2.558 6.079 9.139 1.00 0.00 N ATOM 0 H LYS A 22 -1.301 2.624 5.390 1.00 0.00 H new ATOM 0 HA LYS A 22 1.096 3.778 6.332 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.057 2.035 7.288 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.497 1.561 7.945 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.675 4.364 8.091 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.717 3.186 9.388 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.240 4.120 10.056 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.967 3.183 8.767 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.176 5.009 7.351 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.779 5.830 8.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.796 6.961 8.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.073 6.304 10.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.430 5.550 9.343 1.00 0.00 H new ATOM 385 N GLU A 23 1.310 0.760 5.090 1.00 0.00 N ATOM 386 CA GLU A 23 2.242 -0.281 4.670 1.00 0.00 C ATOM 387 C GLU A 23 3.257 0.263 3.671 1.00 0.00 C ATOM 388 O GLU A 23 4.420 -0.143 3.670 1.00 0.00 O ATOM 389 CB GLU A 23 1.480 -1.455 4.054 1.00 0.00 C ATOM 390 CG GLU A 23 1.219 -2.591 5.030 1.00 0.00 C ATOM 391 CD GLU A 23 2.109 -3.792 4.779 1.00 0.00 C ATOM 392 OE1 GLU A 23 1.770 -4.609 3.897 1.00 0.00 O ATOM 393 OE2 GLU A 23 3.146 -3.917 5.464 1.00 0.00 O ATOM 0 H GLU A 23 0.352 0.624 4.768 1.00 0.00 H new ATOM 0 HA GLU A 23 2.781 -0.627 5.552 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.527 -1.095 3.665 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.046 -1.839 3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.376 -2.234 6.048 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.175 -2.896 4.956 1.00 0.00 H new ATOM 400 N ILE A 24 2.815 1.187 2.823 1.00 0.00 N ATOM 401 CA ILE A 24 3.697 1.782 1.825 1.00 0.00 C ATOM 402 C ILE A 24 4.772 2.627 2.510 1.00 0.00 C ATOM 403 O ILE A 24 5.942 2.598 2.128 1.00 0.00 O ATOM 404 CB ILE A 24 2.913 2.623 0.764 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.836 4.113 1.132 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.510 2.071 0.565 1.00 0.00 C ATOM 407 CD1 ILE A 24 4.084 4.883 0.756 1.00 0.00 C ATOM 0 H ILE A 24 1.857 1.538 2.807 1.00 0.00 H new ATOM 0 HA ILE A 24 4.178 0.968 1.283 1.00 0.00 H new ATOM 0 HB ILE A 24 3.472 2.541 -0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.976 4.560 0.633 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.667 4.208 2.205 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.984 2.672 -0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.571 1.039 0.219 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.968 2.106 1.510 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.967 5.928 1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.943 4.459 1.275 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.242 4.817 -0.320 1.00 0.00 H new ATOM 419 N GLU A 25 4.358 3.375 3.530 1.00 0.00 N ATOM 420 CA GLU A 25 5.274 4.223 4.280 1.00 0.00 C ATOM 421 C GLU A 25 6.389 3.391 4.900 1.00 0.00 C ATOM 422 O GLU A 25 7.560 3.761 4.841 1.00 0.00 O ATOM 423 CB GLU A 25 4.521 4.986 5.371 1.00 0.00 C ATOM 424 CG GLU A 25 5.153 6.322 5.726 1.00 0.00 C ATOM 425 CD GLU A 25 4.159 7.293 6.333 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.942 7.033 6.242 1.00 0.00 O ATOM 427 OE2 GLU A 25 4.599 8.316 6.901 1.00 0.00 O ATOM 0 H GLU A 25 3.392 3.409 3.855 1.00 0.00 H new ATOM 0 HA GLU A 25 5.718 4.941 3.590 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.495 5.155 5.043 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.471 4.367 6.267 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.971 6.158 6.428 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.587 6.765 4.829 1.00 0.00 H new ATOM 434 N ARG A 26 6.016 2.258 5.487 1.00 0.00 N ATOM 435 CA ARG A 26 6.988 1.368 6.109 1.00 0.00 C ATOM 436 C ARG A 26 8.061 0.974 5.103 1.00 0.00 C ATOM 437 O ARG A 26 9.258 1.073 5.382 1.00 0.00 O ATOM 438 CB ARG A 26 6.294 0.117 6.654 1.00 0.00 C ATOM 439 CG ARG A 26 6.463 -0.067 8.153 1.00 0.00 C ATOM 440 CD ARG A 26 5.912 1.121 8.925 1.00 0.00 C ATOM 441 NE ARG A 26 6.389 1.146 10.305 1.00 0.00 N ATOM 442 CZ ARG A 26 6.108 2.119 11.164 1.00 0.00 C ATOM 443 NH1 ARG A 26 5.353 3.143 10.785 1.00 0.00 N ATOM 444 NH2 ARG A 26 6.579 2.072 12.402 1.00 0.00 N ATOM 0 H ARG A 26 5.050 1.936 5.545 1.00 0.00 H new ATOM 0 HA ARG A 26 7.459 1.895 6.938 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.231 0.170 6.420 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.689 -0.760 6.142 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.952 -0.976 8.469 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.519 -0.197 8.388 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.202 2.045 8.424 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.823 1.084 8.919 1.00 0.00 H new ATOM 0 HE ARG A 26 6.971 0.373 10.627 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.988 3.183 9.833 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.138 3.890 11.445 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.159 1.287 12.697 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.361 2.821 13.059 1.00 0.00 H new ATOM 458 N HIS A 27 7.626 0.538 3.925 1.00 0.00 N ATOM 459 CA HIS A 27 8.550 0.142 2.871 1.00 0.00 C ATOM 460 C HIS A 27 9.357 1.342 2.385 1.00 0.00 C ATOM 461 O HIS A 27 10.451 1.188 1.844 1.00 0.00 O ATOM 462 CB HIS A 27 7.788 -0.487 1.705 1.00 0.00 C ATOM 463 CG HIS A 27 7.590 -1.964 1.849 1.00 0.00 C ATOM 464 ND1 HIS A 27 8.611 -2.879 1.700 1.00 0.00 N ATOM 465 CD2 HIS A 27 6.479 -2.685 2.131 1.00 0.00 C ATOM 466 CE1 HIS A 27 8.137 -4.099 1.884 1.00 0.00 C ATOM 467 NE2 HIS A 27 6.848 -4.007 2.148 1.00 0.00 N ATOM 0 H HIS A 27 6.640 0.450 3.678 1.00 0.00 H new ATOM 0 HA HIS A 27 9.240 -0.597 3.280 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.815 -0.005 1.615 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.328 -0.289 0.779 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.488 -2.293 2.309 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.707 -5.014 1.828 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.225 -4.793 2.335 1.00 0.00 H new ATOM 476 N LYS A 28 8.810 2.539 2.587 1.00 0.00 N ATOM 477 CA LYS A 28 9.480 3.766 2.173 1.00 0.00 C ATOM 478 C LYS A 28 10.654 4.075 3.095 1.00 0.00 C ATOM 479 O LYS A 28 11.665 4.631 2.667 1.00 0.00 O ATOM 480 CB LYS A 28 8.494 4.937 2.175 1.00 0.00 C ATOM 481 CG LYS A 28 8.961 6.126 1.353 1.00 0.00 C ATOM 482 CD LYS A 28 8.880 7.419 2.148 1.00 0.00 C ATOM 483 CE LYS A 28 10.245 7.838 2.671 1.00 0.00 C ATOM 484 NZ LYS A 28 10.349 9.314 2.831 1.00 0.00 N ATOM 0 H LYS A 28 7.905 2.683 3.035 1.00 0.00 H new ATOM 0 HA LYS A 28 9.859 3.623 1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.534 4.594 1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.328 5.259 3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.988 5.963 1.026 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.350 6.211 0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.472 8.210 1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.192 7.291 2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.430 7.355 3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.018 7.492 1.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.294 9.559 3.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.198 9.774 1.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.628 9.642 3.505 1.00 0.00 H new ATOM 498 N GLN A 29 10.513 3.708 4.365 1.00 0.00 N ATOM 499 CA GLN A 29 11.561 3.944 5.350 1.00 0.00 C ATOM 500 C GLN A 29 12.691 2.933 5.188 1.00 0.00 C ATOM 501 O GLN A 29 13.854 3.245 5.440 1.00 0.00 O ATOM 502 CB GLN A 29 10.989 3.864 6.765 1.00 0.00 C ATOM 503 CG GLN A 29 11.646 4.826 7.741 1.00 0.00 C ATOM 504 CD GLN A 29 10.698 5.907 8.223 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.176 6.690 7.429 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.469 5.954 9.530 1.00 0.00 N ATOM 0 H GLN A 29 9.683 3.246 4.736 1.00 0.00 H new ATOM 0 HA GLN A 29 11.963 4.944 5.186 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.919 4.071 6.728 1.00 0.00 H new ATOM 0 HB3 GLN A 29 11.104 2.846 7.138 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.021 4.268 8.599 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.508 5.291 7.262 1.00 0.00 H new ATOM 0 HE21 GLN A 29 10.923 5.285 10.152 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.839 6.659 9.912 1.00 0.00 H new ATOM 515 N SER A 30 12.341 1.723 4.767 1.00 0.00 N ATOM 516 CA SER A 30 13.329 0.668 4.570 1.00 0.00 C ATOM 517 C SER A 30 14.134 0.914 3.298 1.00 0.00 C ATOM 518 O SER A 30 15.327 0.616 3.240 1.00 0.00 O ATOM 519 CB SER A 30 12.645 -0.699 4.501 1.00 0.00 C ATOM 520 OG SER A 30 12.171 -0.969 3.192 1.00 0.00 O ATOM 0 H SER A 30 11.382 1.448 4.556 1.00 0.00 H new ATOM 0 HA SER A 30 14.011 0.678 5.420 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.347 -1.476 4.804 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.814 -0.729 5.205 1.00 0.00 H new ATOM 0 HG SER A 30 11.637 -0.211 2.874 1.00 0.00 H new ATOM 526 N ILE A 31 13.473 1.460 2.282 1.00 0.00 N ATOM 527 CA ILE A 31 14.124 1.748 1.009 1.00 0.00 C ATOM 528 C ILE A 31 15.053 2.951 1.128 1.00 0.00 C ATOM 529 O ILE A 31 16.108 2.998 0.494 1.00 0.00 O ATOM 530 CB ILE A 31 13.083 2.012 -0.097 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.766 2.316 -1.430 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.167 3.159 0.299 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.534 1.145 -1.999 1.00 0.00 C ATOM 0 H ILE A 31 12.485 1.712 2.316 1.00 0.00 H new ATOM 0 HA ILE A 31 14.713 0.871 0.741 1.00 0.00 H new ATOM 0 HB ILE A 31 12.484 1.110 -0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 31 13.012 2.630 -2.152 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.448 3.156 -1.296 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.438 3.332 -0.493 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.646 2.907 1.223 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.759 4.062 0.451 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.991 1.435 -2.945 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.312 0.844 -1.297 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.853 0.310 -2.166 1.00 0.00 H new ATOM 545 N LYS A 32 14.658 3.921 1.947 1.00 0.00 N ATOM 546 CA LYS A 32 15.462 5.120 2.149 1.00 0.00 C ATOM 547 C LYS A 32 16.645 4.826 3.064 1.00 0.00 C ATOM 548 O LYS A 32 17.726 5.392 2.902 1.00 0.00 O ATOM 549 CB LYS A 32 14.607 6.242 2.741 1.00 0.00 C ATOM 550 CG LYS A 32 13.687 6.905 1.729 1.00 0.00 C ATOM 551 CD LYS A 32 14.476 7.639 0.657 1.00 0.00 C ATOM 552 CE LYS A 32 13.652 8.747 0.020 1.00 0.00 C ATOM 553 NZ LYS A 32 14.480 9.624 -0.852 1.00 0.00 N ATOM 0 H LYS A 32 13.788 3.900 2.480 1.00 0.00 H new ATOM 0 HA LYS A 32 15.844 5.442 1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 32 14.006 5.838 3.556 1.00 0.00 H new ATOM 0 HB3 LYS A 32 15.263 6.998 3.173 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.053 6.151 1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.027 7.605 2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 32 15.380 8.062 1.095 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.793 6.933 -0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.846 8.308 -0.568 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.186 9.348 0.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.881 10.366 -1.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.234 10.064 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.904 9.056 -1.613 1.00 0.00 H new ATOM 567 N LYS A 33 16.432 3.930 4.023 1.00 0.00 N ATOM 568 CA LYS A 33 17.480 3.553 4.962 1.00 0.00 C ATOM 569 C LYS A 33 18.512 2.664 4.279 1.00 0.00 C ATOM 570 O LYS A 33 19.697 2.698 4.613 1.00 0.00 O ATOM 571 CB LYS A 33 16.880 2.827 6.167 1.00 0.00 C ATOM 572 CG LYS A 33 16.429 3.761 7.277 1.00 0.00 C ATOM 573 CD LYS A 33 15.457 3.075 8.224 1.00 0.00 C ATOM 574 CE LYS A 33 15.992 3.045 9.646 1.00 0.00 C ATOM 575 NZ LYS A 33 17.218 2.208 9.762 1.00 0.00 N ATOM 0 H LYS A 33 15.543 3.452 4.169 1.00 0.00 H new ATOM 0 HA LYS A 33 17.974 4.461 5.308 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.029 2.232 5.835 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.618 2.132 6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 33 17.298 4.110 7.836 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.955 4.641 6.843 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.500 3.596 8.205 1.00 0.00 H new ATOM 0 HD3 LYS A 33 15.272 2.057 7.882 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.214 4.061 9.971 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.223 2.657 10.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.444 2.060 10.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.055 1.288 9.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 18.013 2.690 9.296 1.00 0.00 H new ATOM 885 N SER B 11 16.142 -2.558 -4.753 1.00 0.00 N ATOM 886 CA SER B 11 15.254 -2.423 -5.901 1.00 0.00 C ATOM 887 C SER B 11 13.856 -2.944 -5.582 1.00 0.00 C ATOM 888 O SER B 11 12.882 -2.569 -6.236 1.00 0.00 O ATOM 889 CB SER B 11 15.826 -3.175 -7.104 1.00 0.00 C ATOM 890 OG SER B 11 15.555 -4.563 -7.016 1.00 0.00 O ATOM 0 HA SER B 11 15.177 -1.363 -6.142 1.00 0.00 H new ATOM 0 HB2 SER B 11 15.398 -2.776 -8.023 1.00 0.00 H new ATOM 0 HB3 SER B 11 16.903 -3.015 -7.158 1.00 0.00 H new ATOM 0 HG SER B 11 15.930 -5.020 -7.798 1.00 0.00 H new ATOM 896 N HIS B 12 13.759 -3.810 -4.578 1.00 0.00 N ATOM 897 CA HIS B 12 12.476 -4.376 -4.188 1.00 0.00 C ATOM 898 C HIS B 12 11.695 -3.391 -3.311 1.00 0.00 C ATOM 899 O HIS B 12 10.482 -3.249 -3.461 1.00 0.00 O ATOM 900 CB HIS B 12 12.698 -5.746 -3.505 1.00 0.00 C ATOM 901 CG HIS B 12 11.996 -5.949 -2.191 1.00 0.00 C ATOM 902 ND1 HIS B 12 10.630 -6.109 -2.080 1.00 0.00 N ATOM 903 CD2 HIS B 12 12.486 -6.020 -0.935 1.00 0.00 C ATOM 904 CE1 HIS B 12 10.311 -6.269 -0.808 1.00 0.00 C ATOM 905 NE2 HIS B 12 11.420 -6.219 -0.092 1.00 0.00 N ATOM 0 H HIS B 12 14.551 -4.133 -4.023 1.00 0.00 H new ATOM 0 HA HIS B 12 11.864 -4.549 -5.073 1.00 0.00 H new ATOM 0 HB2 HIS B 12 12.375 -6.529 -4.192 1.00 0.00 H new ATOM 0 HB3 HIS B 12 13.768 -5.882 -3.347 1.00 0.00 H new ATOM 0 HD2 HIS B 12 13.523 -5.936 -0.647 1.00 0.00 H new ATOM 0 HE1 HIS B 12 9.314 -6.416 -0.420 1.00 0.00 H new ATOM 0 HE2 HIS B 12 11.476 -6.313 0.922 1.00 0.00 H new ATOM 914 N HIS B 13 12.392 -2.705 -2.407 1.00 0.00 N ATOM 915 CA HIS B 13 11.738 -1.733 -1.538 1.00 0.00 C ATOM 916 C HIS B 13 11.305 -0.511 -2.339 1.00 0.00 C ATOM 917 O HIS B 13 10.388 0.206 -1.945 1.00 0.00 O ATOM 918 CB HIS B 13 12.661 -1.287 -0.405 1.00 0.00 C ATOM 919 CG HIS B 13 13.317 -2.402 0.341 1.00 0.00 C ATOM 920 ND1 HIS B 13 12.741 -3.640 0.528 1.00 0.00 N ATOM 921 CD2 HIS B 13 14.513 -2.444 0.966 1.00 0.00 C ATOM 922 CE1 HIS B 13 13.558 -4.398 1.239 1.00 0.00 C ATOM 923 NE2 HIS B 13 14.640 -3.695 1.516 1.00 0.00 N ATOM 0 H HIS B 13 13.396 -2.803 -2.259 1.00 0.00 H new ATOM 0 HA HIS B 13 10.864 -2.219 -1.106 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.435 -0.640 -0.818 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.085 -0.686 0.299 1.00 0.00 H new ATOM 0 HD1 HIS B 13 11.828 -3.926 0.174 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.235 -1.643 1.023 1.00 0.00 H new ATOM 0 HE1 HIS B 13 13.372 -5.418 1.541 1.00 0.00 H new ATOM 932 N ALA B 14 11.977 -0.275 -3.465 1.00 0.00 N ATOM 933 CA ALA B 14 11.660 0.861 -4.318 1.00 0.00 C ATOM 934 C ALA B 14 10.387 0.594 -5.104 1.00 0.00 C ATOM 935 O ALA B 14 9.453 1.395 -5.083 1.00 0.00 O ATOM 936 CB ALA B 14 12.818 1.158 -5.261 1.00 0.00 C ATOM 0 H ALA B 14 12.743 -0.857 -3.804 1.00 0.00 H new ATOM 0 HA ALA B 14 11.499 1.734 -3.686 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.564 2.010 -5.892 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.710 1.390 -4.680 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.009 0.287 -5.888 1.00 0.00 H new ATOM 942 N LYS B 15 10.348 -0.546 -5.781 1.00 0.00 N ATOM 943 CA LYS B 15 9.176 -0.926 -6.552 1.00 0.00 C ATOM 944 C LYS B 15 8.046 -1.367 -5.623 1.00 0.00 C ATOM 945 O LYS B 15 6.894 -1.475 -6.043 1.00 0.00 O ATOM 946 CB LYS B 15 9.519 -2.049 -7.531 1.00 0.00 C ATOM 947 CG LYS B 15 10.493 -1.630 -8.621 1.00 0.00 C ATOM 948 CD LYS B 15 10.141 -2.265 -9.956 1.00 0.00 C ATOM 949 CE LYS B 15 10.494 -1.351 -11.118 1.00 0.00 C ATOM 950 NZ LYS B 15 11.699 -1.828 -11.854 1.00 0.00 N ATOM 0 H LYS B 15 11.113 -1.220 -5.811 1.00 0.00 H new ATOM 0 HA LYS B 15 8.844 -0.057 -7.120 1.00 0.00 H new ATOM 0 HB2 LYS B 15 9.945 -2.885 -6.977 1.00 0.00 H new ATOM 0 HB3 LYS B 15 8.600 -2.409 -7.995 1.00 0.00 H new ATOM 0 HG2 LYS B 15 10.485 -0.545 -8.720 1.00 0.00 H new ATOM 0 HG3 LYS B 15 11.505 -1.917 -8.336 1.00 0.00 H new ATOM 0 HD2 LYS B 15 10.672 -3.211 -10.061 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.075 -2.493 -9.982 1.00 0.00 H new ATOM 0 HE2 LYS B 15 9.649 -1.293 -11.804 1.00 0.00 H new ATOM 0 HE3 LYS B 15 10.672 -0.342 -10.745 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 11.907 -1.178 -12.639 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 12.512 -1.859 -11.206 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 11.521 -2.780 -12.232 1.00 0.00 H new ATOM 964 N GLU B 16 8.380 -1.616 -4.355 1.00 0.00 N ATOM 965 CA GLU B 16 7.392 -2.038 -3.375 1.00 0.00 C ATOM 966 C GLU B 16 6.726 -0.831 -2.725 1.00 0.00 C ATOM 967 O GLU B 16 5.545 -0.877 -2.388 1.00 0.00 O ATOM 968 CB GLU B 16 8.040 -2.919 -2.307 1.00 0.00 C ATOM 969 CG GLU B 16 7.068 -3.396 -1.241 1.00 0.00 C ATOM 970 CD GLU B 16 6.810 -4.888 -1.312 1.00 0.00 C ATOM 971 OE1 GLU B 16 6.298 -5.353 -2.353 1.00 0.00 O ATOM 972 OE2 GLU B 16 7.120 -5.593 -0.328 1.00 0.00 O ATOM 0 H GLU B 16 9.328 -1.531 -3.988 1.00 0.00 H new ATOM 0 HA GLU B 16 6.628 -2.618 -3.892 1.00 0.00 H new ATOM 0 HB2 GLU B 16 8.493 -3.786 -2.788 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.846 -2.363 -1.829 1.00 0.00 H new ATOM 0 HG2 GLU B 16 7.463 -3.146 -0.256 1.00 0.00 H new ATOM 0 HG3 GLU B 16 6.124 -2.862 -1.351 1.00 0.00 H new ATOM 979 N ILE B 17 7.483 0.251 -2.555 1.00 0.00 N ATOM 980 CA ILE B 17 6.936 1.462 -1.951 1.00 0.00 C ATOM 981 C ILE B 17 6.093 2.226 -2.965 1.00 0.00 C ATOM 982 O ILE B 17 5.072 2.819 -2.617 1.00 0.00 O ATOM 983 CB ILE B 17 8.050 2.379 -1.401 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.443 3.617 -0.725 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.017 2.779 -2.505 1.00 0.00 C ATOM 986 CD1 ILE B 17 6.984 4.690 -1.693 1.00 0.00 C ATOM 0 H ILE B 17 8.465 0.314 -2.824 1.00 0.00 H new ATOM 0 HA ILE B 17 6.308 1.155 -1.115 1.00 0.00 H new ATOM 0 HB ILE B 17 8.612 1.823 -0.651 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.594 3.305 -0.116 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.181 4.046 -0.047 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.793 3.425 -2.093 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.476 1.885 -2.928 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.477 3.314 -3.286 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.568 5.529 -1.135 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.832 5.033 -2.285 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.221 4.281 -2.355 1.00 0.00 H new ATOM 998 N GLU B 18 6.519 2.193 -4.224 1.00 0.00 N ATOM 999 CA GLU B 18 5.792 2.869 -5.288 1.00 0.00 C ATOM 1000 C GLU B 18 4.588 2.040 -5.717 1.00 0.00 C ATOM 1001 O GLU B 18 3.512 2.576 -5.986 1.00 0.00 O ATOM 1002 CB GLU B 18 6.710 3.122 -6.486 1.00 0.00 C ATOM 1003 CG GLU B 18 6.411 4.420 -7.219 1.00 0.00 C ATOM 1004 CD GLU B 18 5.975 4.192 -8.653 1.00 0.00 C ATOM 1005 OE1 GLU B 18 4.840 3.717 -8.862 1.00 0.00 O ATOM 1006 OE2 GLU B 18 6.771 4.491 -9.570 1.00 0.00 O ATOM 0 H GLU B 18 7.362 1.706 -4.530 1.00 0.00 H new ATOM 0 HA GLU B 18 5.440 3.829 -4.909 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.745 3.138 -6.143 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.619 2.291 -7.185 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.629 4.962 -6.687 1.00 0.00 H new ATOM 0 HG3 GLU B 18 7.299 5.052 -7.209 1.00 0.00 H new ATOM 1013 N ARG B 19 4.775 0.724 -5.771 1.00 0.00 N ATOM 1014 CA ARG B 19 3.701 -0.180 -6.157 1.00 0.00 C ATOM 1015 C ARG B 19 2.680 -0.306 -5.035 1.00 0.00 C ATOM 1016 O ARG B 19 1.502 -0.563 -5.281 1.00 0.00 O ATOM 1017 CB ARG B 19 4.263 -1.558 -6.513 1.00 0.00 C ATOM 1018 CG ARG B 19 3.228 -2.503 -7.101 1.00 0.00 C ATOM 1019 CD ARG B 19 3.074 -2.298 -8.599 1.00 0.00 C ATOM 1020 NE ARG B 19 1.768 -2.739 -9.081 1.00 0.00 N ATOM 1021 CZ ARG B 19 0.654 -2.028 -8.943 1.00 0.00 C ATOM 1022 NH1 ARG B 19 0.689 -0.846 -8.342 1.00 0.00 N ATOM 1023 NH2 ARG B 19 -0.496 -2.497 -9.408 1.00 0.00 N ATOM 0 H ARG B 19 5.658 0.263 -5.553 1.00 0.00 H new ATOM 0 HA ARG B 19 3.205 0.234 -7.035 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.078 -1.436 -7.226 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.689 -2.010 -5.617 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.520 -3.534 -6.902 1.00 0.00 H new ATOM 0 HG3 ARG B 19 2.268 -2.344 -6.610 1.00 0.00 H new ATOM 0 HD2 ARG B 19 3.210 -1.243 -8.836 1.00 0.00 H new ATOM 0 HD3 ARG B 19 3.857 -2.846 -9.122 1.00 0.00 H new ATOM 0 HE ARG B 19 1.708 -3.643 -9.550 1.00 0.00 H new ATOM 0 HH11 ARG B 19 1.572 -0.481 -7.985 1.00 0.00 H new ATOM 0 HH12 ARG B 19 -0.167 -0.302 -8.237 1.00 0.00 H new ATOM 0 HH21 ARG B 19 -0.526 -3.405 -9.872 1.00 0.00 H new ATOM 0 HH22 ARG B 19 -1.350 -1.950 -9.301 1.00 0.00 H new ATOM 1037 N LEU B 20 3.135 -0.111 -3.801 1.00 0.00 N ATOM 1038 CA LEU B 20 2.251 -0.192 -2.651 1.00 0.00 C ATOM 1039 C LEU B 20 1.341 1.026 -2.611 1.00 0.00 C ATOM 1040 O LEU B 20 0.148 0.913 -2.335 1.00 0.00 O ATOM 1041 CB LEU B 20 3.057 -0.288 -1.354 1.00 0.00 C ATOM 1042 CG LEU B 20 3.456 -1.707 -0.945 1.00 0.00 C ATOM 1043 CD1 LEU B 20 4.560 -1.670 0.100 1.00 0.00 C ATOM 1044 CD2 LEU B 20 2.248 -2.468 -0.419 1.00 0.00 C ATOM 0 H LEU B 20 4.107 0.103 -3.576 1.00 0.00 H new ATOM 0 HA LEU B 20 1.643 -1.092 -2.744 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.961 0.311 -1.461 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.474 0.156 -0.547 1.00 0.00 H new ATOM 0 HG LEU B 20 3.834 -2.227 -1.825 1.00 0.00 H new ATOM 0 HD11 LEU B 20 4.831 -2.688 0.379 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.433 -1.162 -0.310 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.209 -1.134 0.981 1.00 0.00 H new ATOM 0 HD21 LEU B 20 2.549 -3.476 -0.132 1.00 0.00 H new ATOM 0 HD22 LEU B 20 1.842 -1.950 0.450 1.00 0.00 H new ATOM 0 HD23 LEU B 20 1.487 -2.524 -1.197 1.00 0.00 H new ATOM 1056 N GLN B 21 1.913 2.193 -2.898 1.00 0.00 N ATOM 1057 CA GLN B 21 1.152 3.435 -2.902 1.00 0.00 C ATOM 1058 C GLN B 21 0.027 3.369 -3.930 1.00 0.00 C ATOM 1059 O GLN B 21 -1.117 3.722 -3.638 1.00 0.00 O ATOM 1060 CB GLN B 21 2.069 4.620 -3.207 1.00 0.00 C ATOM 1061 CG GLN B 21 1.347 5.956 -3.241 1.00 0.00 C ATOM 1062 CD GLN B 21 2.297 7.135 -3.164 1.00 0.00 C ATOM 1063 OE1 GLN B 21 2.593 7.776 -4.174 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.781 7.428 -1.963 1.00 0.00 N ATOM 0 H GLN B 21 2.900 2.302 -3.130 1.00 0.00 H new ATOM 0 HA GLN B 21 0.715 3.572 -1.913 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.857 4.662 -2.455 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.555 4.455 -4.169 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.762 6.025 -4.158 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.644 6.006 -2.410 1.00 0.00 H new ATOM 0 HE21 GLN B 21 2.509 6.870 -1.154 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.425 8.211 -1.850 1.00 0.00 H new ATOM 1073 N LYS B 22 0.357 2.913 -5.135 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.631 2.800 -6.202 1.00 0.00 C ATOM 1075 C LYS B 22 -1.709 1.786 -5.835 1.00 0.00 C ATOM 1076 O LYS B 22 -2.871 1.933 -6.215 1.00 0.00 O ATOM 1077 CB LYS B 22 0.047 2.392 -7.512 1.00 0.00 C ATOM 1078 CG LYS B 22 0.136 3.520 -8.527 1.00 0.00 C ATOM 1079 CD LYS B 22 -1.244 3.974 -8.978 1.00 0.00 C ATOM 1080 CE LYS B 22 -1.664 5.257 -8.280 1.00 0.00 C ATOM 1081 NZ LYS B 22 -2.559 6.086 -9.134 1.00 0.00 N ATOM 0 H LYS B 22 1.298 2.617 -5.396 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.102 3.774 -6.335 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.052 2.030 -7.294 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.503 1.560 -7.953 1.00 0.00 H new ATOM 0 HG2 LYS B 22 0.673 4.362 -8.090 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.712 3.189 -9.391 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -1.243 4.129 -10.057 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -1.972 3.190 -8.770 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -2.175 5.013 -7.348 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -0.778 5.834 -8.016 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -2.809 6.960 -8.629 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -2.069 6.326 -10.019 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -3.424 5.552 -9.351 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.315 0.756 -5.093 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.246 -0.285 -4.673 1.00 0.00 C ATOM 1097 C GLU B 23 -3.258 0.258 -3.669 1.00 0.00 C ATOM 1098 O GLU B 23 -4.420 -0.153 -3.660 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.484 -1.463 -4.061 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.225 -2.594 -5.041 1.00 0.00 C ATOM 1101 CD GLU B 23 -2.113 -3.798 -4.790 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -1.771 -4.614 -3.907 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -3.149 -3.925 -5.475 1.00 0.00 O ATOM 0 H GLU B 23 -0.357 0.620 -4.770 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.787 -0.629 -5.555 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.531 -1.105 -3.671 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -2.050 -1.850 -3.213 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -1.386 -2.234 -6.057 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -0.180 -2.897 -4.973 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.814 1.186 -2.826 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.693 1.778 -1.823 1.00 0.00 C ATOM 1112 C ILE B 24 -4.768 2.627 -2.504 1.00 0.00 C ATOM 1113 O ILE B 24 -5.937 2.597 -2.119 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.902 2.617 -0.763 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.827 4.108 -1.128 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.497 2.063 -0.574 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.075 4.875 -0.748 1.00 0.00 C ATOM 0 H ILE B 24 -1.858 1.542 -2.817 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.174 0.964 -1.281 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.455 2.533 0.173 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.967 4.555 -0.630 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.660 4.206 -2.201 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.966 2.662 0.167 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.556 1.030 -0.231 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.961 2.100 -1.522 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.960 5.921 -1.032 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.935 4.451 -1.267 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.231 4.806 0.329 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.355 3.376 -3.524 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.272 4.227 -4.270 1.00 0.00 C ATOM 1131 C GLU B 25 -6.387 3.395 -4.890 1.00 0.00 C ATOM 1132 O GLU B 25 -7.558 3.765 -4.830 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.520 4.992 -5.360 1.00 0.00 C ATOM 1134 CG GLU B 25 -5.154 6.327 -5.715 1.00 0.00 C ATOM 1135 CD GLU B 25 -4.163 7.299 -6.325 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -2.945 7.040 -6.235 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -4.605 8.319 -6.892 1.00 0.00 O ATOM 0 H GLU B 25 -3.389 3.409 -3.851 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.715 4.944 -3.579 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.495 5.162 -5.031 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.469 4.374 -6.256 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.973 6.161 -6.415 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -5.586 6.770 -4.818 1.00 0.00 H new ATOM 1144 N ARG B 26 -6.015 2.264 -5.482 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.987 1.376 -6.105 1.00 0.00 C ATOM 1146 C ARG B 26 -8.060 0.981 -5.100 1.00 0.00 C ATOM 1147 O ARG B 26 -9.256 1.080 -5.379 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.294 0.126 -6.652 1.00 0.00 C ATOM 1149 CG ARG B 26 -6.466 -0.058 -8.150 1.00 0.00 C ATOM 1150 CD ARG B 26 -5.914 1.129 -8.924 1.00 0.00 C ATOM 1151 NE ARG B 26 -6.391 1.154 -10.304 1.00 0.00 N ATOM 1152 CZ ARG B 26 -6.109 2.128 -11.163 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -5.355 3.151 -10.785 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -6.581 2.079 -12.401 1.00 0.00 N ATOM 0 H ARG B 26 -5.049 1.942 -5.543 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.458 1.905 -6.933 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.230 0.180 -6.421 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.688 -0.751 -6.139 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -5.957 -0.969 -8.467 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -7.523 -0.186 -8.383 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.203 2.053 -8.424 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -4.825 1.090 -8.918 1.00 0.00 H new ATOM 0 HE ARG B 26 -6.973 0.381 -10.627 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -4.990 3.191 -9.833 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -5.140 3.898 -11.446 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -7.161 1.293 -12.695 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -6.364 2.827 -13.060 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.625 0.543 -3.922 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.550 0.145 -2.870 1.00 0.00 C ATOM 1170 C HIS B 27 -9.359 1.345 -2.385 1.00 0.00 C ATOM 1171 O HIS B 27 -10.456 1.190 -1.849 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.790 -0.484 -1.702 1.00 0.00 C ATOM 1173 CG HIS B 27 -7.591 -1.961 -1.848 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -8.613 -2.877 -1.697 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -6.481 -2.683 -2.133 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -8.139 -4.096 -1.883 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -6.850 -4.005 -2.149 1.00 0.00 N ATOM 0 H HIS B 27 -6.640 0.455 -3.674 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.237 -0.595 -3.280 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.817 -0.001 -1.609 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.333 -0.288 -0.777 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -5.491 -2.292 -2.314 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -8.710 -5.011 -1.827 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -6.227 -4.791 -2.336 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.810 2.542 -2.579 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.480 3.768 -2.166 1.00 0.00 C ATOM 1188 C LYS B 28 -10.654 4.078 -3.089 1.00 0.00 C ATOM 1189 O LYS B 28 -11.666 4.631 -2.658 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.493 4.938 -2.169 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.960 6.128 -1.346 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.880 7.421 -2.142 1.00 0.00 C ATOM 1193 CE LYS B 28 -10.245 7.839 -2.664 1.00 0.00 C ATOM 1194 NZ LYS B 28 -10.350 9.316 -2.823 1.00 0.00 N ATOM 0 H LYS B 28 -7.902 2.687 -3.020 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.860 3.625 -1.155 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.533 4.594 -1.784 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.327 5.260 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.986 5.964 -1.018 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.348 6.214 -0.448 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.472 8.212 -1.513 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -8.193 7.293 -2.978 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -10.430 7.356 -3.624 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -11.018 7.492 -1.978 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -11.295 9.560 -3.181 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -10.199 9.776 -1.903 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -9.629 9.645 -3.497 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.511 3.716 -4.360 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.560 3.952 -5.344 1.00 0.00 C ATOM 1210 C GLN B 29 -12.689 2.940 -5.184 1.00 0.00 C ATOM 1211 O GLN B 29 -13.852 3.249 -5.437 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.987 3.874 -6.759 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.647 4.835 -7.735 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.698 5.915 -8.218 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.177 6.700 -7.425 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.471 5.962 -9.526 1.00 0.00 N ATOM 0 H GLN B 29 -9.679 3.258 -4.732 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.963 4.951 -5.178 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.918 4.084 -6.722 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -11.099 2.856 -7.132 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.023 4.276 -8.592 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.508 5.300 -7.255 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -10.924 5.291 -10.147 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -9.843 6.669 -9.910 1.00 0.00 H new ATOM 1225 N SER B 30 -12.337 1.730 -4.762 1.00 0.00 N ATOM 1226 CA SER B 30 -13.322 0.674 -4.566 1.00 0.00 C ATOM 1227 C SER B 30 -14.131 0.918 -3.295 1.00 0.00 C ATOM 1228 O SER B 30 -15.324 0.619 -3.238 1.00 0.00 O ATOM 1229 CB SER B 30 -12.634 -0.690 -4.495 1.00 0.00 C ATOM 1230 OG SER B 30 -11.775 -0.773 -3.370 1.00 0.00 O ATOM 0 H SER B 30 -11.377 1.457 -4.549 1.00 0.00 H new ATOM 0 HA SER B 30 -14.003 0.682 -5.417 1.00 0.00 H new ATOM 0 HB2 SER B 30 -13.386 -1.477 -4.441 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.061 -0.859 -5.407 1.00 0.00 H new ATOM 0 HG SER B 30 -11.499 0.128 -3.102 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.471 1.463 -2.278 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.124 1.750 -1.005 1.00 0.00 C ATOM 1238 C ILE B 31 -15.053 2.953 -1.123 1.00 0.00 C ATOM 1239 O ILE B 31 -16.108 3.000 -0.490 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.085 2.013 0.102 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.768 2.316 1.435 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.167 3.161 -0.291 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.538 1.145 2.002 1.00 0.00 C ATOM 0 H ILE B 31 -12.483 1.715 -2.311 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.713 0.872 -0.739 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.487 1.110 0.223 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -13.014 2.628 2.157 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.448 3.157 1.302 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.440 3.333 0.502 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.645 2.910 -1.214 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.758 4.064 -0.443 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.995 1.434 2.948 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.316 0.846 1.299 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.859 0.309 2.168 1.00 0.00 H new