USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 12 HIS : no HD1:sc= -5.13! C(o=-9.5!,f=-9.5!) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -4.33! C(o=-9.5!,f=-12!) USER MOD Single : A 13 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.54) USER MOD Single : A 15 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0592) USER MOD Single : A 21 GLN : amide:sc= -0.493 X(o=-0.49,f=-0.73) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -4.79! X(o=-4.8!,f=-5.3) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.57) 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+ -172:sc= 0 (180deg=-0.0525) USER MOD Single : B 21 GLN : amide:sc= -0.492 X(o=-0.49,f=-0.67) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= -4.52 K(o=-4.5,f=-5.2) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.904 -3.444 2.913 1.00 0.00 N ATOM 205 CA HIS A 13 -12.943 -2.970 1.922 1.00 0.00 C ATOM 206 C HIS A 13 -11.994 -1.961 2.549 1.00 0.00 C ATOM 207 O HIS A 13 -10.859 -1.806 2.105 1.00 0.00 O ATOM 208 CB HIS A 13 -13.646 -2.320 0.732 1.00 0.00 C ATOM 209 CG HIS A 13 -14.862 -3.047 0.267 1.00 0.00 C ATOM 210 ND1 HIS A 13 -15.028 -4.409 0.401 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.977 -2.590 -0.341 1.00 0.00 C ATOM 212 CE1 HIS A 13 -16.198 -4.758 -0.107 1.00 0.00 C ATOM 213 NE2 HIS A 13 -16.792 -3.671 -0.564 1.00 0.00 N ATOM 0 HA HIS A 13 -12.383 -3.836 1.568 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.926 -1.302 1.002 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.941 -2.247 -0.096 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.188 -1.564 -0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.599 -5.760 -0.142 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -17.709 -3.640 -1.011 1.00 0.00 H new ATOM 222 N ALA A 14 -12.468 -1.275 3.584 1.00 0.00 N ATOM 223 CA ALA A 14 -11.657 -0.283 4.274 1.00 0.00 C ATOM 224 C ALA A 14 -10.515 -0.962 5.007 1.00 0.00 C ATOM 225 O ALA A 14 -9.357 -0.564 4.880 1.00 0.00 O ATOM 226 CB ALA A 14 -12.511 0.525 5.240 1.00 0.00 C ATOM 0 H ALA A 14 -13.409 -1.389 3.962 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.238 0.402 3.537 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.888 1.262 5.747 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.301 1.035 4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.957 -0.143 5.977 1.00 0.00 H new ATOM 232 N LYS A 15 -10.845 -2.002 5.762 1.00 0.00 N ATOM 233 CA LYS A 15 -9.838 -2.751 6.500 1.00 0.00 C ATOM 234 C LYS A 15 -8.915 -3.499 5.537 1.00 0.00 C ATOM 235 O LYS A 15 -7.803 -3.880 5.901 1.00 0.00 O ATOM 236 CB LYS A 15 -10.506 -3.739 7.458 1.00 0.00 C ATOM 237 CG LYS A 15 -10.996 -3.099 8.747 1.00 0.00 C ATOM 238 CD LYS A 15 -11.831 -4.069 9.567 1.00 0.00 C ATOM 239 CE LYS A 15 -12.079 -3.541 10.971 1.00 0.00 C ATOM 240 NZ LYS A 15 -10.863 -3.640 11.825 1.00 0.00 N ATOM 0 H LYS A 15 -11.799 -2.345 5.879 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.242 -2.046 7.080 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.349 -4.209 6.952 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.798 -4.531 7.702 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.142 -2.764 9.336 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.589 -2.214 8.513 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.785 -4.242 9.068 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.322 -5.031 9.624 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.400 -2.501 10.916 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.892 -4.102 11.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.114 -3.431 12.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.473 -4.602 11.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.152 -2.956 11.497 1.00 0.00 H new ATOM 254 N GLU A 16 -9.387 -3.708 4.307 1.00 0.00 N ATOM 255 CA GLU A 16 -8.607 -4.414 3.296 1.00 0.00 C ATOM 256 C GLU A 16 -7.521 -3.522 2.700 1.00 0.00 C ATOM 257 O GLU A 16 -6.392 -3.966 2.494 1.00 0.00 O ATOM 258 CB GLU A 16 -9.524 -4.929 2.184 1.00 0.00 C ATOM 259 CG GLU A 16 -10.407 -6.089 2.613 1.00 0.00 C ATOM 260 CD GLU A 16 -9.928 -7.420 2.067 1.00 0.00 C ATOM 261 OE1 GLU A 16 -8.763 -7.494 1.621 1.00 0.00 O ATOM 262 OE2 GLU A 16 -10.716 -8.388 2.085 1.00 0.00 O ATOM 0 H GLU A 16 -10.305 -3.398 3.989 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.120 -5.258 3.785 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.156 -4.111 1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.914 -5.242 1.337 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.435 -6.136 3.702 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.427 -5.908 2.275 1.00 0.00 H new ATOM 269 N ILE A 17 -7.858 -2.264 2.424 1.00 0.00 N ATOM 270 CA ILE A 17 -6.894 -1.330 1.855 1.00 0.00 C ATOM 271 C ILE A 17 -5.946 -0.815 2.932 1.00 0.00 C ATOM 272 O ILE A 17 -4.809 -0.438 2.645 1.00 0.00 O ATOM 273 CB ILE A 17 -7.602 -0.141 1.173 1.00 0.00 C ATOM 274 CG1 ILE A 17 -6.579 0.803 0.528 1.00 0.00 C ATOM 275 CG2 ILE A 17 -8.478 0.603 2.171 1.00 0.00 C ATOM 276 CD1 ILE A 17 -5.882 1.727 1.506 1.00 0.00 C ATOM 0 H ILE A 17 -8.786 -1.871 2.584 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.320 -1.869 1.101 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.244 -0.530 0.383 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.827 0.207 0.010 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.083 1.406 -0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.969 1.438 1.672 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.232 -0.076 2.570 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.861 0.980 2.987 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.176 2.360 0.968 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.622 2.352 2.006 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.346 1.135 2.248 1.00 0.00 H new ATOM 288 N GLU A 18 -6.415 -0.821 4.174 1.00 0.00 N ATOM 289 CA GLU A 18 -5.604 -0.369 5.297 1.00 0.00 C ATOM 290 C GLU A 18 -4.640 -1.469 5.724 1.00 0.00 C ATOM 291 O GLU A 18 -3.525 -1.194 6.170 1.00 0.00 O ATOM 292 CB GLU A 18 -6.494 0.035 6.473 1.00 0.00 C ATOM 293 CG GLU A 18 -5.717 0.431 7.716 1.00 0.00 C ATOM 294 CD GLU A 18 -6.299 1.652 8.403 1.00 0.00 C ATOM 295 OE1 GLU A 18 -7.477 1.596 8.815 1.00 0.00 O ATOM 296 OE2 GLU A 18 -5.576 2.662 8.531 1.00 0.00 O ATOM 0 H GLU A 18 -7.352 -1.134 4.428 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.030 0.502 4.981 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.127 0.869 6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.157 -0.795 6.718 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.707 -0.405 8.416 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.681 0.631 7.444 1.00 0.00 H new ATOM 303 N ARG A 19 -5.074 -2.717 5.573 1.00 0.00 N ATOM 304 CA ARG A 19 -4.245 -3.859 5.932 1.00 0.00 C ATOM 305 C ARG A 19 -3.121 -4.036 4.918 1.00 0.00 C ATOM 306 O ARG A 19 -1.953 -4.194 5.286 1.00 0.00 O ATOM 307 CB ARG A 19 -5.092 -5.131 6.001 1.00 0.00 C ATOM 308 CG ARG A 19 -4.368 -6.311 6.632 1.00 0.00 C ATOM 309 CD ARG A 19 -5.227 -6.995 7.682 1.00 0.00 C ATOM 310 NE ARG A 19 -6.170 -7.938 7.088 1.00 0.00 N ATOM 311 CZ ARG A 19 -5.844 -9.172 6.719 1.00 0.00 C ATOM 312 NH1 ARG A 19 -4.601 -9.608 6.881 1.00 0.00 N ATOM 313 NH2 ARG A 19 -6.757 -9.972 6.186 1.00 0.00 N ATOM 0 H ARG A 19 -5.993 -2.961 5.205 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.808 -3.674 6.913 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.998 -4.924 6.571 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.405 -5.404 4.993 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.097 -7.029 5.858 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.439 -5.968 7.088 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.585 -7.521 8.389 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.775 -6.242 8.248 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.133 -7.632 6.948 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.895 -8.996 7.289 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.352 -10.556 6.597 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.713 -9.641 6.058 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.503 -10.919 5.904 1.00 0.00 H new ATOM 327 N LEU A 20 -3.476 -3.990 3.638 1.00 0.00 N ATOM 328 CA LEU A 20 -2.492 -4.129 2.580 1.00 0.00 C ATOM 329 C LEU A 20 -1.529 -2.951 2.616 1.00 0.00 C ATOM 330 O LEU A 20 -0.331 -3.108 2.388 1.00 0.00 O ATOM 331 CB LEU A 20 -3.179 -4.217 1.217 1.00 0.00 C ATOM 332 CG LEU A 20 -3.650 -5.617 0.816 1.00 0.00 C ATOM 333 CD1 LEU A 20 -2.474 -6.460 0.345 1.00 0.00 C ATOM 334 CD2 LEU A 20 -4.362 -6.294 1.978 1.00 0.00 C ATOM 0 H LEU A 20 -4.434 -3.858 3.313 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.931 -5.050 2.738 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.039 -3.547 1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.490 -3.851 0.456 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.356 -5.520 -0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.827 -7.452 0.064 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.007 -5.983 -0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.745 -6.549 1.150 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.690 -7.288 1.674 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.679 -6.379 2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.228 -5.700 2.270 1.00 0.00 H new ATOM 346 N GLN A 21 -2.067 -1.771 2.916 1.00 0.00 N ATOM 347 CA GLN A 21 -1.259 -0.561 2.997 1.00 0.00 C ATOM 348 C GLN A 21 -0.219 -0.692 4.103 1.00 0.00 C ATOM 349 O GLN A 21 0.901 -0.198 3.980 1.00 0.00 O ATOM 350 CB GLN A 21 -2.147 0.656 3.255 1.00 0.00 C ATOM 351 CG GLN A 21 -1.368 1.940 3.486 1.00 0.00 C ATOM 352 CD GLN A 21 -1.168 2.244 4.958 1.00 0.00 C ATOM 353 OE1 GLN A 21 -0.040 2.420 5.420 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.265 2.306 5.704 1.00 0.00 N ATOM 0 H GLN A 21 -3.059 -1.629 3.107 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.745 -0.425 2.045 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.815 0.794 2.405 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.774 0.460 4.125 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.396 1.863 2.999 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.895 2.770 3.016 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.180 2.154 5.279 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.193 2.506 6.702 1.00 0.00 H new ATOM 363 N LYS A 22 -0.599 -1.372 5.181 1.00 0.00 N ATOM 364 CA LYS A 22 0.301 -1.579 6.308 1.00 0.00 C ATOM 365 C LYS A 22 1.529 -2.367 5.869 1.00 0.00 C ATOM 366 O LYS A 22 2.664 -1.962 6.121 1.00 0.00 O ATOM 367 CB LYS A 22 -0.420 -2.317 7.437 1.00 0.00 C ATOM 368 CG LYS A 22 0.492 -2.708 8.588 1.00 0.00 C ATOM 369 CD LYS A 22 -0.154 -3.757 9.479 1.00 0.00 C ATOM 370 CE LYS A 22 -0.337 -5.075 8.745 1.00 0.00 C ATOM 371 NZ LYS A 22 -0.087 -6.244 9.633 1.00 0.00 N ATOM 0 H LYS A 22 -1.523 -1.788 5.297 1.00 0.00 H new ATOM 0 HA LYS A 22 0.623 -0.605 6.675 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.222 -1.685 7.819 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.887 -3.215 7.033 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.432 -3.093 8.194 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.732 -1.825 9.180 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.463 -3.915 10.364 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.122 -3.395 9.826 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.350 -5.131 8.347 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.342 -5.114 7.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.222 -7.124 9.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.888 -6.204 9.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.752 -6.221 10.432 1.00 0.00 H new ATOM 385 N GLU A 23 1.294 -3.494 5.203 1.00 0.00 N ATOM 386 CA GLU A 23 2.386 -4.336 4.723 1.00 0.00 C ATOM 387 C GLU A 23 3.322 -3.540 3.816 1.00 0.00 C ATOM 388 O GLU A 23 4.550 -3.629 3.934 1.00 0.00 O ATOM 389 CB GLU A 23 1.832 -5.546 3.970 1.00 0.00 C ATOM 390 CG GLU A 23 2.515 -6.854 4.334 1.00 0.00 C ATOM 391 CD GLU A 23 1.632 -8.062 4.084 1.00 0.00 C ATOM 392 OE1 GLU A 23 1.432 -8.417 2.903 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.143 -8.654 5.069 1.00 0.00 O ATOM 0 H GLU A 23 0.361 -3.844 4.984 1.00 0.00 H new ATOM 0 HA GLU A 23 2.953 -4.685 5.586 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.765 -5.634 4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.938 -5.376 2.899 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.433 -6.954 3.755 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.802 -6.830 5.385 1.00 0.00 H new ATOM 400 N ILE A 24 2.737 -2.755 2.917 1.00 0.00 N ATOM 401 CA ILE A 24 3.526 -1.940 2.000 1.00 0.00 C ATOM 402 C ILE A 24 4.351 -0.925 2.792 1.00 0.00 C ATOM 403 O ILE A 24 5.429 -0.516 2.367 1.00 0.00 O ATOM 404 CB ILE A 24 2.649 -1.225 0.915 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.286 0.217 1.299 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.380 -2.013 0.632 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.244 1.241 0.730 1.00 0.00 C ATOM 0 H ILE A 24 1.727 -2.666 2.804 1.00 0.00 H new ATOM 0 HA ILE A 24 4.195 -2.609 1.458 1.00 0.00 H new ATOM 0 HB ILE A 24 3.259 -1.183 0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.278 0.437 0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.272 0.305 2.385 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.791 -1.494 -0.124 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.642 -3.007 0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.796 -2.104 1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.933 2.240 1.037 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.250 1.044 1.101 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.240 1.178 -0.358 1.00 0.00 H new ATOM 419 N GLU A 25 3.823 -0.532 3.950 1.00 0.00 N ATOM 420 CA GLU A 25 4.497 0.426 4.817 1.00 0.00 C ATOM 421 C GLU A 25 5.771 -0.182 5.386 1.00 0.00 C ATOM 422 O GLU A 25 6.779 0.505 5.545 1.00 0.00 O ATOM 423 CB GLU A 25 3.570 0.861 5.953 1.00 0.00 C ATOM 424 CG GLU A 25 3.350 2.364 6.018 1.00 0.00 C ATOM 425 CD GLU A 25 2.492 2.777 7.197 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.296 1.946 8.109 1.00 0.00 O ATOM 427 OE2 GLU A 25 2.017 3.932 7.209 1.00 0.00 O ATOM 0 H GLU A 25 2.928 -0.865 4.308 1.00 0.00 H new ATOM 0 HA GLU A 25 4.760 1.303 4.225 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.606 0.366 5.834 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.987 0.522 6.901 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.315 2.866 6.082 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.877 2.699 5.095 1.00 0.00 H new ATOM 434 N ARG A 26 5.722 -1.477 5.680 1.00 0.00 N ATOM 435 CA ARG A 26 6.879 -2.180 6.216 1.00 0.00 C ATOM 436 C ARG A 26 8.015 -2.151 5.204 1.00 0.00 C ATOM 437 O ARG A 26 9.130 -1.716 5.510 1.00 0.00 O ATOM 438 CB ARG A 26 6.515 -3.627 6.558 1.00 0.00 C ATOM 439 CG ARG A 26 7.171 -4.133 7.834 1.00 0.00 C ATOM 440 CD ARG A 26 8.216 -5.195 7.539 1.00 0.00 C ATOM 441 NE ARG A 26 8.812 -5.730 8.760 1.00 0.00 N ATOM 442 CZ ARG A 26 9.983 -6.359 8.794 1.00 0.00 C ATOM 443 NH1 ARG A 26 10.678 -6.530 7.678 1.00 0.00 N ATOM 444 NH2 ARG A 26 10.458 -6.817 9.944 1.00 0.00 N ATOM 0 H ARG A 26 4.894 -2.059 5.556 1.00 0.00 H new ATOM 0 HA ARG A 26 7.201 -1.680 7.129 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.433 -3.707 6.659 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.806 -4.272 5.729 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.636 -3.300 8.360 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.410 -4.544 8.497 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.758 -6.007 6.973 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.998 -4.769 6.910 1.00 0.00 H new ATOM 0 HE ARG A 26 8.302 -5.615 9.636 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.315 -6.179 6.792 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.576 -7.013 7.705 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.925 -6.687 10.804 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.356 -7.299 9.969 1.00 0.00 H new ATOM 458 N HIS A 27 7.721 -2.593 3.985 1.00 0.00 N ATOM 459 CA HIS A 27 8.715 -2.593 2.923 1.00 0.00 C ATOM 460 C HIS A 27 9.115 -1.161 2.581 1.00 0.00 C ATOM 461 O HIS A 27 10.203 -0.917 2.058 1.00 0.00 O ATOM 462 CB HIS A 27 8.169 -3.298 1.680 1.00 0.00 C ATOM 463 CG HIS A 27 8.956 -4.509 1.285 1.00 0.00 C ATOM 464 ND1 HIS A 27 10.202 -4.440 0.696 1.00 0.00 N ATOM 465 CD2 HIS A 27 8.669 -5.828 1.398 1.00 0.00 C ATOM 466 CE1 HIS A 27 10.646 -5.662 0.464 1.00 0.00 C ATOM 467 NE2 HIS A 27 9.735 -6.522 0.881 1.00 0.00 N ATOM 0 H HIS A 27 6.807 -2.953 3.711 1.00 0.00 H new ATOM 0 HA HIS A 27 9.596 -3.134 3.270 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.135 -3.590 1.863 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.159 -2.594 0.848 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.769 -6.254 1.817 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.593 -5.915 0.010 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.811 -7.538 0.828 1.00 0.00 H new ATOM 476 N LYS A 28 8.226 -0.217 2.888 1.00 0.00 N ATOM 477 CA LYS A 28 8.477 1.192 2.622 1.00 0.00 C ATOM 478 C LYS A 28 9.417 1.785 3.665 1.00 0.00 C ATOM 479 O LYS A 28 10.105 2.771 3.403 1.00 0.00 O ATOM 480 CB LYS A 28 7.161 1.972 2.604 1.00 0.00 C ATOM 481 CG LYS A 28 7.279 3.348 1.967 1.00 0.00 C ATOM 482 CD LYS A 28 6.247 4.312 2.529 1.00 0.00 C ATOM 483 CE LYS A 28 4.841 3.744 2.428 1.00 0.00 C ATOM 484 NZ LYS A 28 3.815 4.711 2.908 1.00 0.00 N ATOM 0 H LYS A 28 7.323 -0.407 3.323 1.00 0.00 H new ATOM 0 HA LYS A 28 8.952 1.271 1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.412 1.393 2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.800 2.084 3.626 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.280 3.745 2.138 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.150 3.263 0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.479 4.528 3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.298 5.257 1.989 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.631 3.476 1.392 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.777 2.827 3.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.870 4.285 2.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.000 4.947 3.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.858 5.577 2.333 1.00 0.00 H new ATOM 498 N GLN A 29 9.444 1.176 4.845 1.00 0.00 N ATOM 499 CA GLN A 29 10.304 1.642 5.923 1.00 0.00 C ATOM 500 C GLN A 29 11.749 1.248 5.656 1.00 0.00 C ATOM 501 O GLN A 29 12.669 2.043 5.850 1.00 0.00 O ATOM 502 CB GLN A 29 9.841 1.065 7.263 1.00 0.00 C ATOM 503 CG GLN A 29 10.749 1.426 8.427 1.00 0.00 C ATOM 504 CD GLN A 29 10.530 0.536 9.634 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.503 -0.133 9.748 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.497 0.525 10.544 1.00 0.00 N ATOM 0 H GLN A 29 8.880 0.359 5.078 1.00 0.00 H new ATOM 0 HA GLN A 29 10.240 2.729 5.969 1.00 0.00 H new ATOM 0 HB2 GLN A 29 8.833 1.423 7.474 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.783 -0.020 7.181 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.789 1.351 8.109 1.00 0.00 H new ATOM 0 HG3 GLN A 29 10.576 2.464 8.710 1.00 0.00 H new ATOM 0 HE21 GLN A 29 12.331 1.096 10.408 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.405 -0.054 11.379 1.00 0.00 H new ATOM 515 N SER A 30 11.942 0.014 5.203 1.00 0.00 N ATOM 516 CA SER A 30 13.279 -0.485 4.903 1.00 0.00 C ATOM 517 C SER A 30 13.887 0.265 3.719 1.00 0.00 C ATOM 518 O SER A 30 15.059 0.647 3.747 1.00 0.00 O ATOM 519 CB SER A 30 13.232 -1.984 4.601 1.00 0.00 C ATOM 520 OG SER A 30 12.953 -2.732 5.773 1.00 0.00 O ATOM 0 H SER A 30 11.192 -0.657 5.036 1.00 0.00 H new ATOM 0 HA SER A 30 13.907 -0.317 5.778 1.00 0.00 H new ATOM 0 HB2 SER A 30 12.469 -2.183 3.849 1.00 0.00 H new ATOM 0 HB3 SER A 30 14.185 -2.303 4.180 1.00 0.00 H new ATOM 0 HG SER A 30 12.927 -3.687 5.553 1.00 0.00 H new ATOM 526 N ILE A 31 13.083 0.473 2.679 1.00 0.00 N ATOM 527 CA ILE A 31 13.542 1.174 1.487 1.00 0.00 C ATOM 528 C ILE A 31 13.761 2.655 1.770 1.00 0.00 C ATOM 529 O ILE A 31 14.653 3.282 1.195 1.00 0.00 O ATOM 530 CB ILE A 31 12.536 1.008 0.331 1.00 0.00 C ATOM 531 CG1 ILE A 31 12.977 1.784 -0.907 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.155 1.460 0.763 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.074 1.099 -1.680 1.00 0.00 C ATOM 0 H ILE A 31 12.111 0.166 2.640 1.00 0.00 H new ATOM 0 HA ILE A 31 14.494 0.731 1.194 1.00 0.00 H new ATOM 0 HB ILE A 31 12.501 -0.050 0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.117 1.930 -1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.319 2.774 -0.604 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.456 1.336 -0.064 1.00 0.00 H new ATOM 0 HG22 ILE A 31 10.824 0.859 1.610 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.190 2.510 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.340 1.703 -2.547 1.00 0.00 H new ATOM 0 HD12 ILE A 31 14.948 0.977 -1.041 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.728 0.120 -2.012 1.00 0.00 H new ATOM 545 N LYS A 32 12.954 3.210 2.666 1.00 0.00 N ATOM 546 CA LYS A 32 13.074 4.616 3.030 1.00 0.00 C ATOM 547 C LYS A 32 14.260 4.835 3.966 1.00 0.00 C ATOM 548 O LYS A 32 14.748 5.955 4.110 1.00 0.00 O ATOM 549 CB LYS A 32 11.787 5.107 3.697 1.00 0.00 C ATOM 550 CG LYS A 32 10.725 5.559 2.709 1.00 0.00 C ATOM 551 CD LYS A 32 10.153 6.915 3.090 1.00 0.00 C ATOM 552 CE LYS A 32 8.832 6.775 3.829 1.00 0.00 C ATOM 553 NZ LYS A 32 9.034 6.469 5.272 1.00 0.00 N ATOM 0 H LYS A 32 12.211 2.709 3.153 1.00 0.00 H new ATOM 0 HA LYS A 32 13.241 5.188 2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.380 4.307 4.315 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.026 5.935 4.365 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.155 5.612 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.923 4.822 2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.867 7.449 3.717 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.007 7.515 2.192 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.261 7.698 3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.241 5.983 3.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.110 6.381 5.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.557 5.575 5.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.576 7.237 5.717 1.00 0.00 H new ATOM 567 N LYS A 33 14.718 3.760 4.605 1.00 0.00 N ATOM 568 CA LYS A 33 15.842 3.841 5.529 1.00 0.00 C ATOM 569 C LYS A 33 17.172 3.860 4.782 1.00 0.00 C ATOM 570 O LYS A 33 18.082 4.608 5.141 1.00 0.00 O ATOM 571 CB LYS A 33 15.810 2.667 6.508 1.00 0.00 C ATOM 572 CG LYS A 33 16.942 2.691 7.523 1.00 0.00 C ATOM 573 CD LYS A 33 17.883 1.512 7.335 1.00 0.00 C ATOM 574 CE LYS A 33 18.616 1.175 8.623 1.00 0.00 C ATOM 575 NZ LYS A 33 20.092 1.295 8.471 1.00 0.00 N ATOM 0 H LYS A 33 14.327 2.824 4.498 1.00 0.00 H new ATOM 0 HA LYS A 33 15.750 4.774 6.085 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.858 2.672 7.038 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.857 1.734 5.946 1.00 0.00 H new ATOM 0 HG2 LYS A 33 17.500 3.622 7.426 1.00 0.00 H new ATOM 0 HG3 LYS A 33 16.529 2.671 8.531 1.00 0.00 H new ATOM 0 HD2 LYS A 33 17.317 0.643 6.999 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.606 1.743 6.553 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.278 1.840 9.418 1.00 0.00 H new ATOM 0 HE3 LYS A 33 18.364 0.160 8.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 20.554 1.057 9.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 20.419 0.642 7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.335 2.270 8.204 1.00 0.00 H new ATOM 885 N SER B 11 16.973 -1.227 -4.626 1.00 0.00 N ATOM 886 CA SER B 11 16.303 -1.339 -5.908 1.00 0.00 C ATOM 887 C SER B 11 15.219 -2.403 -5.808 1.00 0.00 C ATOM 888 O SER B 11 14.103 -2.226 -6.304 1.00 0.00 O ATOM 889 CB SER B 11 17.300 -1.700 -7.010 1.00 0.00 C ATOM 890 OG SER B 11 17.130 -0.870 -8.147 1.00 0.00 O ATOM 0 HA SER B 11 15.854 -0.379 -6.164 1.00 0.00 H new ATOM 0 HB2 SER B 11 18.317 -1.599 -6.631 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.169 -2.744 -7.295 1.00 0.00 H new ATOM 0 HG SER B 11 17.781 -1.121 -8.835 1.00 0.00 H new ATOM 896 N HIS B 12 15.554 -3.505 -5.138 1.00 0.00 N ATOM 897 CA HIS B 12 14.607 -4.593 -4.950 1.00 0.00 C ATOM 898 C HIS B 12 13.516 -4.172 -3.957 1.00 0.00 C ATOM 899 O HIS B 12 12.339 -4.483 -4.147 1.00 0.00 O ATOM 900 CB HIS B 12 15.359 -5.874 -4.513 1.00 0.00 C ATOM 901 CG HIS B 12 14.958 -6.461 -3.188 1.00 0.00 C ATOM 902 ND1 HIS B 12 13.686 -6.920 -2.920 1.00 0.00 N ATOM 903 CD2 HIS B 12 15.678 -6.672 -2.062 1.00 0.00 C ATOM 904 CE1 HIS B 12 13.640 -7.389 -1.685 1.00 0.00 C ATOM 905 NE2 HIS B 12 14.837 -7.251 -1.144 1.00 0.00 N ATOM 0 H HIS B 12 16.471 -3.664 -4.720 1.00 0.00 H new ATOM 0 HA HIS B 12 14.107 -4.822 -5.891 1.00 0.00 H new ATOM 0 HB2 HIS B 12 15.216 -6.634 -5.281 1.00 0.00 H new ATOM 0 HB3 HIS B 12 16.425 -5.651 -4.480 1.00 0.00 H new ATOM 0 HD2 HIS B 12 16.720 -6.430 -1.913 1.00 0.00 H new ATOM 0 HE1 HIS B 12 12.772 -7.813 -1.201 1.00 0.00 H new ATOM 0 HE2 HIS B 12 15.095 -7.530 -0.197 1.00 0.00 H new ATOM 914 N HIS B 13 13.910 -3.447 -2.910 1.00 0.00 N ATOM 915 CA HIS B 13 12.953 -2.974 -1.913 1.00 0.00 C ATOM 916 C HIS B 13 12.003 -1.961 -2.533 1.00 0.00 C ATOM 917 O HIS B 13 10.873 -1.799 -2.079 1.00 0.00 O ATOM 918 CB HIS B 13 13.664 -2.332 -0.722 1.00 0.00 C ATOM 919 CG HIS B 13 14.879 -3.068 -0.263 1.00 0.00 C ATOM 920 ND1 HIS B 13 15.036 -4.430 -0.397 1.00 0.00 N ATOM 921 CD2 HIS B 13 16.000 -2.617 0.341 1.00 0.00 C ATOM 922 CE1 HIS B 13 16.205 -4.786 0.108 1.00 0.00 C ATOM 923 NE2 HIS B 13 16.809 -3.703 0.561 1.00 0.00 N ATOM 0 H HIS B 13 14.877 -3.177 -2.732 1.00 0.00 H new ATOM 0 HA HIS B 13 12.391 -3.839 -1.560 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.949 -1.314 -0.989 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.962 -2.259 0.109 1.00 0.00 H new ATOM 0 HD2 HIS B 13 16.219 -1.592 0.602 1.00 0.00 H new ATOM 0 HE1 HIS B 13 16.599 -5.791 0.144 1.00 0.00 H new ATOM 0 HE2 HIS B 13 17.728 -3.678 1.003 1.00 0.00 H new ATOM 932 N ALA B 14 12.471 -1.280 -3.574 1.00 0.00 N ATOM 933 CA ALA B 14 11.660 -0.284 -4.259 1.00 0.00 C ATOM 934 C ALA B 14 10.517 -0.958 -4.997 1.00 0.00 C ATOM 935 O ALA B 14 9.360 -0.561 -4.866 1.00 0.00 O ATOM 936 CB ALA B 14 12.514 0.529 -5.221 1.00 0.00 C ATOM 0 H ALA B 14 13.407 -1.401 -3.960 1.00 0.00 H new ATOM 0 HA ALA B 14 11.241 0.396 -3.517 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.891 1.269 -5.724 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.304 1.036 -4.667 1.00 0.00 H new ATOM 0 HB3 ALA B 14 12.960 -0.135 -5.962 1.00 0.00 H new ATOM 942 N LYS B 15 10.847 -1.993 -5.759 1.00 0.00 N ATOM 943 CA LYS B 15 9.841 -2.738 -6.501 1.00 0.00 C ATOM 944 C LYS B 15 8.917 -3.489 -5.542 1.00 0.00 C ATOM 945 O LYS B 15 7.802 -3.862 -5.906 1.00 0.00 O ATOM 946 CB LYS B 15 10.508 -3.724 -7.462 1.00 0.00 C ATOM 947 CG LYS B 15 10.998 -3.080 -8.750 1.00 0.00 C ATOM 948 CD LYS B 15 11.833 -4.047 -9.573 1.00 0.00 C ATOM 949 CE LYS B 15 12.081 -3.514 -10.975 1.00 0.00 C ATOM 950 NZ LYS B 15 10.867 -3.612 -11.830 1.00 0.00 N ATOM 0 H LYS B 15 11.801 -2.334 -5.879 1.00 0.00 H new ATOM 0 HA LYS B 15 9.247 -2.030 -7.079 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.351 -4.196 -6.958 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.800 -4.515 -7.708 1.00 0.00 H new ATOM 0 HG2 LYS B 15 10.144 -2.744 -9.338 1.00 0.00 H new ATOM 0 HG3 LYS B 15 11.590 -2.196 -8.514 1.00 0.00 H new ATOM 0 HD2 LYS B 15 12.787 -4.221 -9.075 1.00 0.00 H new ATOM 0 HD3 LYS B 15 11.324 -5.009 -9.633 1.00 0.00 H new ATOM 0 HE2 LYS B 15 12.400 -2.473 -10.916 1.00 0.00 H new ATOM 0 HE3 LYS B 15 12.896 -4.072 -11.436 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 11.112 -3.367 -12.810 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 10.498 -4.584 -11.798 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 10.142 -2.954 -11.480 1.00 0.00 H new ATOM 964 N GLU B 16 9.390 -3.708 -4.314 1.00 0.00 N ATOM 965 CA GLU B 16 8.609 -4.415 -3.306 1.00 0.00 C ATOM 966 C GLU B 16 7.522 -3.522 -2.711 1.00 0.00 C ATOM 967 O GLU B 16 6.392 -3.965 -2.513 1.00 0.00 O ATOM 968 CB GLU B 16 9.524 -4.932 -2.194 1.00 0.00 C ATOM 969 CG GLU B 16 10.409 -6.091 -2.624 1.00 0.00 C ATOM 970 CD GLU B 16 9.927 -7.423 -2.085 1.00 0.00 C ATOM 971 OE1 GLU B 16 8.761 -7.498 -1.641 1.00 0.00 O ATOM 972 OE2 GLU B 16 10.715 -8.393 -2.105 1.00 0.00 O ATOM 0 H GLU B 16 10.311 -3.405 -3.997 1.00 0.00 H new ATOM 0 HA GLU B 16 8.122 -5.258 -3.796 1.00 0.00 H new ATOM 0 HB2 GLU B 16 10.155 -4.115 -1.844 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.912 -5.247 -1.349 1.00 0.00 H new ATOM 0 HG2 GLU B 16 10.442 -6.134 -3.713 1.00 0.00 H new ATOM 0 HG3 GLU B 16 11.428 -5.912 -2.281 1.00 0.00 H new ATOM 979 N ILE B 17 7.864 -2.268 -2.425 1.00 0.00 N ATOM 980 CA ILE B 17 6.898 -1.334 -1.855 1.00 0.00 C ATOM 981 C ILE B 17 5.950 -0.818 -2.931 1.00 0.00 C ATOM 982 O ILE B 17 4.815 -0.440 -2.643 1.00 0.00 O ATOM 983 CB ILE B 17 7.605 -0.145 -1.171 1.00 0.00 C ATOM 984 CG1 ILE B 17 6.582 0.791 -0.517 1.00 0.00 C ATOM 985 CG2 ILE B 17 8.473 0.606 -2.172 1.00 0.00 C ATOM 986 CD1 ILE B 17 5.878 1.719 -1.487 1.00 0.00 C ATOM 0 H ILE B 17 8.794 -1.878 -2.577 1.00 0.00 H new ATOM 0 HA ILE B 17 6.324 -1.875 -1.102 1.00 0.00 H new ATOM 0 HB ILE B 17 8.253 -0.534 -0.385 1.00 0.00 H new ATOM 0 HG12 ILE B 17 5.834 0.189 -0.000 1.00 0.00 H new ATOM 0 HG13 ILE B 17 7.087 1.391 0.240 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.964 1.441 -1.673 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.227 -0.068 -2.578 1.00 0.00 H new ATOM 0 HG23 ILE B 17 7.850 0.983 -2.983 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.172 2.346 -0.943 1.00 0.00 H new ATOM 0 HD12 ILE B 17 6.614 2.349 -1.986 1.00 0.00 H new ATOM 0 HD13 ILE B 17 5.341 1.129 -2.230 1.00 0.00 H new ATOM 998 N GLU B 18 6.419 -0.821 -4.174 1.00 0.00 N ATOM 999 CA GLU B 18 5.608 -0.367 -5.295 1.00 0.00 C ATOM 1000 C GLU B 18 4.643 -1.463 -5.725 1.00 0.00 C ATOM 1001 O GLU B 18 3.529 -1.186 -6.169 1.00 0.00 O ATOM 1002 CB GLU B 18 6.500 0.040 -6.470 1.00 0.00 C ATOM 1003 CG GLU B 18 5.721 0.442 -7.712 1.00 0.00 C ATOM 1004 CD GLU B 18 6.304 1.666 -8.393 1.00 0.00 C ATOM 1005 OE1 GLU B 18 7.483 1.612 -8.803 1.00 0.00 O ATOM 1006 OE2 GLU B 18 5.581 2.677 -8.517 1.00 0.00 O ATOM 0 H GLU B 18 7.356 -1.133 -4.429 1.00 0.00 H new ATOM 0 HA GLU B 18 5.033 0.503 -4.976 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.134 0.872 -6.163 1.00 0.00 H new ATOM 0 HB3 GLU B 18 7.161 -0.790 -6.718 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.710 -0.391 -8.415 1.00 0.00 H new ATOM 0 HG3 GLU B 18 4.685 0.641 -7.438 1.00 0.00 H new ATOM 1013 N ARG B 19 5.075 -2.713 -5.579 1.00 0.00 N ATOM 1014 CA ARG B 19 4.246 -3.853 -5.941 1.00 0.00 C ATOM 1015 C ARG B 19 3.120 -4.031 -4.929 1.00 0.00 C ATOM 1016 O ARG B 19 1.953 -4.190 -5.298 1.00 0.00 O ATOM 1017 CB ARG B 19 5.091 -5.126 -6.014 1.00 0.00 C ATOM 1018 CG ARG B 19 4.367 -6.301 -6.652 1.00 0.00 C ATOM 1019 CD ARG B 19 5.228 -6.980 -7.704 1.00 0.00 C ATOM 1020 NE ARG B 19 6.171 -7.926 -7.114 1.00 0.00 N ATOM 1021 CZ ARG B 19 5.844 -9.161 -6.748 1.00 0.00 C ATOM 1022 NH1 ARG B 19 4.602 -9.596 -6.912 1.00 0.00 N ATOM 1023 NH2 ARG B 19 6.758 -9.962 -6.218 1.00 0.00 N ATOM 0 H ARG B 19 5.994 -2.959 -5.212 1.00 0.00 H new ATOM 0 HA ARG B 19 3.811 -3.665 -6.923 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.998 -4.918 -6.581 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.401 -5.405 -5.007 1.00 0.00 H new ATOM 0 HG2 ARG B 19 4.094 -7.023 -5.882 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.439 -5.954 -7.108 1.00 0.00 H new ATOM 0 HD2 ARG B 19 4.587 -7.503 -8.414 1.00 0.00 H new ATOM 0 HD3 ARG B 19 5.777 -6.224 -8.266 1.00 0.00 H new ATOM 0 HE ARG B 19 7.135 -7.622 -6.975 1.00 0.00 H new ATOM 0 HH11 ARG B 19 3.896 -8.982 -7.320 1.00 0.00 H new ATOM 0 HH12 ARG B 19 4.352 -10.544 -6.631 1.00 0.00 H new ATOM 0 HH21 ARG B 19 7.714 -9.631 -6.090 1.00 0.00 H new ATOM 0 HH22 ARG B 19 6.505 -10.910 -5.938 1.00 0.00 H new ATOM 1037 N LEU B 20 3.474 -3.985 -3.647 1.00 0.00 N ATOM 1038 CA LEU B 20 2.488 -4.127 -2.592 1.00 0.00 C ATOM 1039 C LEU B 20 1.528 -2.949 -2.625 1.00 0.00 C ATOM 1040 O LEU B 20 0.329 -3.106 -2.400 1.00 0.00 O ATOM 1041 CB LEU B 20 3.175 -4.217 -1.227 1.00 0.00 C ATOM 1042 CG LEU B 20 3.646 -5.618 -0.830 1.00 0.00 C ATOM 1043 CD1 LEU B 20 2.470 -6.463 -0.363 1.00 0.00 C ATOM 1044 CD2 LEU B 20 4.360 -6.292 -1.993 1.00 0.00 C ATOM 0 H LEU B 20 4.431 -3.851 -3.320 1.00 0.00 H new ATOM 0 HA LEU B 20 1.927 -5.047 -2.754 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.035 -3.547 -1.225 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.485 -3.853 -0.465 1.00 0.00 H new ATOM 0 HG LEU B 20 4.351 -5.523 -0.004 1.00 0.00 H new ATOM 0 HD11 LEU B 20 2.823 -7.456 -0.085 1.00 0.00 H new ATOM 0 HD12 LEU B 20 2.002 -5.989 0.500 1.00 0.00 H new ATOM 0 HD13 LEU B 20 1.742 -6.550 -1.169 1.00 0.00 H new ATOM 0 HD21 LEU B 20 4.687 -7.287 -1.692 1.00 0.00 H new ATOM 0 HD22 LEU B 20 3.678 -6.375 -2.839 1.00 0.00 H new ATOM 0 HD23 LEU B 20 5.226 -5.697 -2.282 1.00 0.00 H new ATOM 1056 N GLN B 21 2.065 -1.768 -2.921 1.00 0.00 N ATOM 1057 CA GLN B 21 1.259 -0.558 -3.000 1.00 0.00 C ATOM 1058 C GLN B 21 0.219 -0.687 -4.106 1.00 0.00 C ATOM 1059 O GLN B 21 -0.902 -0.192 -3.982 1.00 0.00 O ATOM 1060 CB GLN B 21 2.147 0.661 -3.256 1.00 0.00 C ATOM 1061 CG GLN B 21 1.368 1.946 -3.483 1.00 0.00 C ATOM 1062 CD GLN B 21 1.169 2.253 -4.954 1.00 0.00 C ATOM 1063 OE1 GLN B 21 0.042 2.433 -5.416 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.267 2.317 -5.699 1.00 0.00 N ATOM 0 H GLN B 21 3.057 -1.626 -3.110 1.00 0.00 H new ATOM 0 HA GLN B 21 0.746 -0.423 -2.048 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.816 0.797 -2.406 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.773 0.467 -4.127 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.396 1.868 -2.997 1.00 0.00 H new ATOM 0 HG3 GLN B 21 1.895 2.775 -3.010 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.181 2.161 -5.274 1.00 0.00 H new ATOM 0 HE22 GLN B 21 2.196 2.522 -6.696 1.00 0.00 H new ATOM 1073 N LYS B 22 0.599 -1.362 -5.186 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.300 -1.566 -6.313 1.00 0.00 C ATOM 1075 C LYS B 22 -1.529 -2.356 -5.877 1.00 0.00 C ATOM 1076 O LYS B 22 -2.664 -1.948 -6.127 1.00 0.00 O ATOM 1077 CB LYS B 22 0.420 -2.302 -7.444 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.492 -2.690 -8.597 1.00 0.00 C ATOM 1079 CD LYS B 22 0.155 -3.735 -9.491 1.00 0.00 C ATOM 1080 CE LYS B 22 0.339 -5.056 -8.762 1.00 0.00 C ATOM 1081 NZ LYS B 22 0.090 -6.223 -9.654 1.00 0.00 N ATOM 0 H LYS B 22 1.524 -1.776 -5.303 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.620 -0.590 -6.677 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.223 -1.670 -7.824 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.886 -3.202 -7.042 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.432 -3.077 -8.204 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.733 -1.805 -9.186 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.462 -3.890 -10.376 1.00 0.00 H new ATOM 0 HD3 LYS B 22 1.123 -3.371 -9.836 1.00 0.00 H new ATOM 0 HE2 LYS B 22 1.352 -5.113 -8.364 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -0.340 -5.098 -7.911 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 0.226 -7.104 -9.119 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -0.885 -6.183 -10.014 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 0.755 -6.197 -10.453 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.293 -3.486 -5.216 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.385 -4.329 -4.738 1.00 0.00 C ATOM 1097 C GLU B 23 -3.322 -3.537 -3.829 1.00 0.00 C ATOM 1098 O GLU B 23 -4.549 -3.625 -3.947 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.832 -5.542 -3.989 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.514 -6.849 -4.358 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.632 -8.056 -4.112 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -1.431 -8.415 -2.933 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.142 -8.645 -5.099 1.00 0.00 O ATOM 0 H GLU B 23 -0.360 -3.838 -5.000 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.951 -4.675 -5.603 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.765 -5.629 -4.193 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.939 -5.376 -2.917 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -3.433 -6.951 -3.780 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.800 -6.821 -5.409 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.737 -2.752 -2.927 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.528 -1.940 -2.007 1.00 0.00 C ATOM 1112 C ILE B 24 -4.357 -0.926 -2.798 1.00 0.00 C ATOM 1113 O ILE B 24 -5.437 -0.524 -2.373 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.651 -1.225 -0.923 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.287 0.218 -1.307 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.381 -2.013 -0.641 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.241 1.241 -0.732 1.00 0.00 C ATOM 0 H ILE B 24 -1.727 -2.661 -2.814 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.195 -2.610 -1.465 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.262 -1.183 -0.021 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.277 0.436 -0.961 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.278 0.308 -2.393 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.791 -1.494 0.115 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.643 -3.007 -0.278 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.798 -2.103 -1.557 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -2.931 2.240 -1.038 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.249 1.045 -1.099 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.232 1.176 0.356 1.00 0.00 H new ATOM 1129 N GLU B 25 -3.828 -0.526 -3.954 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.506 0.431 -4.817 1.00 0.00 C ATOM 1131 C GLU B 25 -5.779 -0.179 -5.386 1.00 0.00 C ATOM 1132 O GLU B 25 -6.789 0.505 -5.539 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.580 0.870 -5.954 1.00 0.00 C ATOM 1134 CG GLU B 25 -3.357 2.372 -6.010 1.00 0.00 C ATOM 1135 CD GLU B 25 -2.495 2.789 -7.187 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -2.298 1.961 -8.101 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -2.019 3.942 -7.195 1.00 0.00 O ATOM 0 H GLU B 25 -2.930 -0.853 -4.312 1.00 0.00 H new ATOM 0 HA GLU B 25 -4.772 1.305 -4.223 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -2.617 0.372 -5.840 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.001 0.538 -6.903 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -4.321 2.877 -6.073 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -2.885 2.701 -5.084 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.726 -1.473 -5.685 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.882 -2.177 -6.222 1.00 0.00 C ATOM 1146 C ARG B 26 -8.019 -2.154 -5.210 1.00 0.00 C ATOM 1147 O ARG B 26 -9.135 -1.724 -5.516 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.516 -3.621 -6.569 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.165 -4.124 -7.848 1.00 0.00 C ATOM 1150 CD ARG B 26 -8.215 -5.185 -7.560 1.00 0.00 C ATOM 1151 NE ARG B 26 -8.810 -5.712 -8.785 1.00 0.00 N ATOM 1152 CZ ARG B 26 -9.981 -6.339 -8.824 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -10.679 -6.515 -7.709 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -10.456 -6.791 -9.976 1.00 0.00 N ATOM 0 H ARG B 26 -4.896 -2.053 -5.564 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.205 -1.674 -7.133 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.433 -3.699 -6.666 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.809 -4.270 -5.743 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -7.625 -3.289 -8.376 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -6.401 -4.536 -8.507 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -7.761 -6.001 -6.997 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -8.997 -4.760 -6.931 1.00 0.00 H new ATOM 0 HE ARG B 26 -8.298 -5.592 -9.659 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -10.317 -6.169 -6.821 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -11.578 -6.996 -7.741 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -9.922 -6.658 -10.835 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -11.355 -7.272 -10.003 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.722 -2.596 -3.990 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.717 -2.599 -2.929 1.00 0.00 C ATOM 1170 C HIS B 27 -9.117 -1.169 -2.580 1.00 0.00 C ATOM 1171 O HIS B 27 -10.200 -0.929 -2.047 1.00 0.00 O ATOM 1172 CB HIS B 27 -8.173 -3.310 -1.688 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.959 -4.523 -1.302 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -10.206 -4.457 -0.713 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -8.672 -5.842 -1.422 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -10.650 -5.680 -0.488 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -9.739 -6.537 -0.909 1.00 0.00 N ATOM 0 H HIS B 27 -6.807 -2.953 -3.716 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.597 -3.137 -3.281 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -7.138 -3.600 -1.870 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.166 -2.610 -0.852 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -7.772 -6.267 -1.842 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -11.597 -5.935 -0.036 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -9.815 -7.553 -0.861 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.231 -0.222 -2.891 1.00 0.00 N ATOM 1187 CA LYS B 28 -8.481 1.186 -2.619 1.00 0.00 C ATOM 1188 C LYS B 28 -9.413 1.786 -3.664 1.00 0.00 C ATOM 1189 O LYS B 28 -10.090 2.780 -3.406 1.00 0.00 O ATOM 1190 CB LYS B 28 -7.163 1.964 -2.590 1.00 0.00 C ATOM 1191 CG LYS B 28 -7.282 3.337 -1.950 1.00 0.00 C ATOM 1192 CD LYS B 28 -6.254 4.304 -2.513 1.00 0.00 C ATOM 1193 CE LYS B 28 -4.846 3.740 -2.418 1.00 0.00 C ATOM 1194 NZ LYS B 28 -3.824 4.711 -2.896 1.00 0.00 N ATOM 0 H LYS B 28 -7.331 -0.410 -3.333 1.00 0.00 H new ATOM 0 HA LYS B 28 -8.962 1.260 -1.644 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -6.419 1.382 -2.046 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -6.795 2.078 -3.610 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -8.284 3.732 -2.117 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.149 3.250 -0.872 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -6.490 4.521 -3.555 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -6.306 5.248 -1.971 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -4.633 3.469 -1.384 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -4.781 2.825 -3.007 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -2.878 4.287 -2.814 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -4.011 4.951 -3.890 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -3.868 5.574 -2.317 1.00 0.00 H new ATOM 1208 N GLN B 29 -9.447 1.174 -4.843 1.00 0.00 N ATOM 1209 CA GLN B 29 -10.302 1.648 -5.921 1.00 0.00 C ATOM 1210 C GLN B 29 -11.748 1.255 -5.660 1.00 0.00 C ATOM 1211 O GLN B 29 -12.664 2.058 -5.840 1.00 0.00 O ATOM 1212 CB GLN B 29 -9.837 1.075 -7.263 1.00 0.00 C ATOM 1213 CG GLN B 29 -10.741 1.443 -8.427 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.521 0.557 -9.638 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.495 -0.114 -9.753 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.487 0.549 -10.548 1.00 0.00 N ATOM 0 H GLN B 29 -8.892 0.350 -5.075 1.00 0.00 H new ATOM 0 HA GLN B 29 -10.234 2.735 -5.962 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -8.828 1.431 -7.471 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -9.782 -0.011 -7.186 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.782 1.369 -8.112 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -10.565 2.482 -8.705 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -12.321 1.121 -10.412 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -11.396 -0.029 -11.383 1.00 0.00 H new ATOM 1225 N SER B 30 -11.946 0.015 -5.226 1.00 0.00 N ATOM 1226 CA SER B 30 -13.285 -0.479 -4.930 1.00 0.00 C ATOM 1227 C SER B 30 -13.891 0.276 -3.749 1.00 0.00 C ATOM 1228 O SER B 30 -15.054 0.680 -3.786 1.00 0.00 O ATOM 1229 CB SER B 30 -13.244 -1.978 -4.626 1.00 0.00 C ATOM 1230 OG SER B 30 -12.962 -2.728 -5.794 1.00 0.00 O ATOM 0 H SER B 30 -11.200 -0.663 -5.072 1.00 0.00 H new ATOM 0 HA SER B 30 -13.911 -0.312 -5.807 1.00 0.00 H new ATOM 0 HB2 SER B 30 -12.485 -2.178 -3.870 1.00 0.00 H new ATOM 0 HB3 SER B 30 -14.200 -2.294 -4.209 1.00 0.00 H new ATOM 0 HG SER B 30 -12.940 -3.682 -5.572 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.092 0.464 -2.703 1.00 0.00 N ATOM 1237 CA ILE B 31 -13.546 1.170 -1.510 1.00 0.00 C ATOM 1238 C ILE B 31 -13.782 2.648 -1.798 1.00 0.00 C ATOM 1239 O ILE B 31 -14.701 3.258 -1.252 1.00 0.00 O ATOM 1240 CB ILE B 31 -12.522 1.035 -0.368 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -12.995 1.767 0.883 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.174 1.578 -0.804 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.068 1.029 1.639 1.00 0.00 C ATOM 0 H ILE B 31 -12.127 0.137 -2.658 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.488 0.714 -1.206 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.423 -0.024 -0.129 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.143 1.930 1.543 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -13.372 2.750 0.599 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -10.459 1.476 0.013 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -10.819 1.018 -1.669 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -11.274 2.630 -1.070 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.357 1.607 2.517 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -14.936 0.889 0.995 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.688 0.057 1.953 1.00 0.00 H new