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= -3.28 F(o=-8.3!,f=-6.4) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.13 K(o=-6.4,f=-10!) USER MOD Set 2.1: A 29 GLN : amide:sc= -0.0401 X(o=-0.04,f=-0.42) USER MOD Set 2.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.358 X(o=-0.36,f=-0.0045) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -5.34! C(o=-5.3!,f=-5.9!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 50:sc= 0.145 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 SER OG : rot 180:sc= -0.109 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -0.29 X(o=-0.29,f=-0.0043) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= -5.2! C(o=-5.2!,f=-5.9!) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= -0.0362 X(o=-0.036,f=-0.43) USER MOD Single : B 30 SER OG : rot 47:sc= 0.195 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.818 -3.471 2.939 1.00 0.00 N ATOM 205 CA HIS A 13 -12.917 -2.965 1.910 1.00 0.00 C ATOM 206 C HIS A 13 -12.000 -1.900 2.491 1.00 0.00 C ATOM 207 O HIS A 13 -10.885 -1.702 2.015 1.00 0.00 O ATOM 208 CB HIS A 13 -13.697 -2.369 0.739 1.00 0.00 C ATOM 209 CG HIS A 13 -14.731 -3.280 0.166 1.00 0.00 C ATOM 210 ND1 HIS A 13 -14.627 -4.655 0.183 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.899 -2.999 -0.451 1.00 0.00 C ATOM 212 CE1 HIS A 13 -15.690 -5.180 -0.401 1.00 0.00 C ATOM 213 NE2 HIS A 13 -16.477 -4.196 -0.794 1.00 0.00 N ATOM 0 HA HIS A 13 -12.324 -3.804 1.547 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.181 -1.450 1.070 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.995 -2.094 -0.048 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.303 -2.015 -0.640 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.882 -6.234 -0.534 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -17.370 -4.307 -1.275 1.00 0.00 H new ATOM 222 N ALA A 14 -12.477 -1.219 3.528 1.00 0.00 N ATOM 223 CA ALA A 14 -11.694 -0.180 4.179 1.00 0.00 C ATOM 224 C ALA A 14 -10.495 -0.797 4.874 1.00 0.00 C ATOM 225 O ALA A 14 -9.367 -0.336 4.715 1.00 0.00 O ATOM 226 CB ALA A 14 -12.551 0.596 5.168 1.00 0.00 C ATOM 0 H ALA A 14 -13.401 -1.369 3.934 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.338 0.519 3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.947 1.368 5.645 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.385 1.060 4.641 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.936 -0.084 5.928 1.00 0.00 H new ATOM 232 N LYS A 15 -10.746 -1.861 5.626 1.00 0.00 N ATOM 233 CA LYS A 15 -9.676 -2.558 6.321 1.00 0.00 C ATOM 234 C LYS A 15 -8.751 -3.246 5.315 1.00 0.00 C ATOM 235 O LYS A 15 -7.626 -3.618 5.648 1.00 0.00 O ATOM 236 CB LYS A 15 -10.253 -3.589 7.293 1.00 0.00 C ATOM 237 CG LYS A 15 -10.808 -2.977 8.568 1.00 0.00 C ATOM 238 CD LYS A 15 -12.088 -3.668 9.007 1.00 0.00 C ATOM 239 CE LYS A 15 -11.823 -4.687 10.104 1.00 0.00 C ATOM 240 NZ LYS A 15 -12.350 -6.035 9.750 1.00 0.00 N ATOM 0 H LYS A 15 -11.675 -2.257 5.769 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.099 -1.827 6.888 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.045 -4.145 6.792 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.475 -4.307 7.553 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.064 -3.049 9.361 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.002 -1.916 8.409 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.800 -2.924 9.364 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.547 -4.164 8.152 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.750 -4.753 10.287 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.284 -4.349 11.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.149 -6.700 10.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.378 -5.978 9.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.892 -6.369 8.878 1.00 0.00 H new ATOM 254 N GLU A 16 -9.236 -3.416 4.082 1.00 0.00 N ATOM 255 CA GLU A 16 -8.456 -4.061 3.031 1.00 0.00 C ATOM 256 C GLU A 16 -7.401 -3.115 2.458 1.00 0.00 C ATOM 257 O GLU A 16 -6.239 -3.493 2.312 1.00 0.00 O ATOM 258 CB GLU A 16 -9.377 -4.553 1.914 1.00 0.00 C ATOM 259 CG GLU A 16 -10.306 -5.677 2.343 1.00 0.00 C ATOM 260 CD GLU A 16 -9.651 -7.042 2.246 1.00 0.00 C ATOM 261 OE1 GLU A 16 -9.081 -7.353 1.180 1.00 0.00 O ATOM 262 OE2 GLU A 16 -9.710 -7.800 3.237 1.00 0.00 O ATOM 0 H GLU A 16 -10.166 -3.115 3.790 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.941 -4.913 3.475 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.975 -3.716 1.552 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.769 -4.895 1.077 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.629 -5.505 3.370 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.201 -5.662 1.721 1.00 0.00 H new ATOM 269 N ILE A 17 -7.803 -1.887 2.130 1.00 0.00 N ATOM 270 CA ILE A 17 -6.871 -0.912 1.575 1.00 0.00 C ATOM 271 C ILE A 17 -5.936 -0.384 2.659 1.00 0.00 C ATOM 272 O ILE A 17 -4.800 0.001 2.382 1.00 0.00 O ATOM 273 CB ILE A 17 -7.613 0.269 0.916 1.00 0.00 C ATOM 274 CG1 ILE A 17 -6.613 1.293 0.370 1.00 0.00 C ATOM 275 CG2 ILE A 17 -8.564 0.921 1.909 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.258 2.575 -0.111 1.00 0.00 C ATOM 0 H ILE A 17 -8.759 -1.548 2.238 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.286 -1.423 0.810 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.200 -0.113 0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.888 1.531 1.149 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.059 0.843 -0.454 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.079 1.752 1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.296 0.187 2.247 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.999 1.291 2.765 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.489 3.252 -0.483 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.962 2.350 -0.912 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.788 3.048 0.716 1.00 0.00 H new ATOM 288 N GLU A 18 -6.419 -0.383 3.896 1.00 0.00 N ATOM 289 CA GLU A 18 -5.626 0.082 5.025 1.00 0.00 C ATOM 290 C GLU A 18 -4.647 -1.001 5.463 1.00 0.00 C ATOM 291 O GLU A 18 -3.544 -0.708 5.927 1.00 0.00 O ATOM 292 CB GLU A 18 -6.533 0.473 6.193 1.00 0.00 C ATOM 293 CG GLU A 18 -5.991 1.622 7.027 1.00 0.00 C ATOM 294 CD GLU A 18 -5.398 1.158 8.344 1.00 0.00 C ATOM 295 OE1 GLU A 18 -6.179 0.851 9.269 1.00 0.00 O ATOM 296 OE2 GLU A 18 -4.155 1.101 8.448 1.00 0.00 O ATOM 0 H GLU A 18 -7.357 -0.700 4.142 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.063 0.962 4.712 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.513 0.748 5.804 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.677 -0.395 6.836 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.229 2.152 6.456 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.793 2.333 7.224 1.00 0.00 H new ATOM 303 N ARG A 19 -5.058 -2.254 5.303 1.00 0.00 N ATOM 304 CA ARG A 19 -4.219 -3.386 5.671 1.00 0.00 C ATOM 305 C ARG A 19 -3.038 -3.509 4.716 1.00 0.00 C ATOM 306 O ARG A 19 -1.897 -3.701 5.141 1.00 0.00 O ATOM 307 CB ARG A 19 -5.036 -4.679 5.664 1.00 0.00 C ATOM 308 CG ARG A 19 -4.214 -5.920 5.973 1.00 0.00 C ATOM 309 CD ARG A 19 -4.870 -7.174 5.418 1.00 0.00 C ATOM 310 NE ARG A 19 -4.230 -8.391 5.911 1.00 0.00 N ATOM 311 CZ ARG A 19 -4.482 -9.602 5.425 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.354 -9.755 4.439 1.00 0.00 N ATOM 313 NH2 ARG A 19 -3.860 -10.661 5.926 1.00 0.00 N ATOM 0 H ARG A 19 -5.968 -2.511 4.920 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.837 -3.217 6.678 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.840 -4.595 6.395 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.504 -4.798 4.687 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.216 -5.812 5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.093 -6.018 7.052 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.925 -7.183 5.692 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.824 -7.156 4.329 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.553 -8.307 6.669 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.833 -8.942 4.051 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.546 -10.685 4.068 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.188 -10.546 6.685 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.054 -11.590 5.553 1.00 0.00 H new ATOM 327 N LEU A 20 -3.316 -3.383 3.420 1.00 0.00 N ATOM 328 CA LEU A 20 -2.269 -3.471 2.417 1.00 0.00 C ATOM 329 C LEU A 20 -1.310 -2.299 2.558 1.00 0.00 C ATOM 330 O LEU A 20 -0.101 -2.451 2.397 1.00 0.00 O ATOM 331 CB LEU A 20 -2.875 -3.494 1.013 1.00 0.00 C ATOM 332 CG LEU A 20 -3.985 -4.526 0.805 1.00 0.00 C ATOM 333 CD1 LEU A 20 -5.004 -4.018 -0.203 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.398 -5.852 0.349 1.00 0.00 C ATOM 0 H LEU A 20 -4.251 -3.221 3.047 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.716 -4.398 2.570 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.273 -2.504 0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.080 -3.688 0.293 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.493 -4.683 1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.786 -4.765 -0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.447 -3.092 0.163 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.511 -3.832 -1.157 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.201 -6.575 0.206 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.865 -5.710 -0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.706 -6.223 1.105 1.00 0.00 H new ATOM 346 N GLN A 21 -1.862 -1.129 2.867 1.00 0.00 N ATOM 347 CA GLN A 21 -1.057 0.074 3.039 1.00 0.00 C ATOM 348 C GLN A 21 -0.082 -0.096 4.198 1.00 0.00 C ATOM 349 O GLN A 21 1.037 0.415 4.162 1.00 0.00 O ATOM 350 CB GLN A 21 -1.958 1.286 3.285 1.00 0.00 C ATOM 351 CG GLN A 21 -1.193 2.554 3.624 1.00 0.00 C ATOM 352 CD GLN A 21 -2.106 3.688 4.051 1.00 0.00 C ATOM 353 OE1 GLN A 21 -2.013 4.802 3.536 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.994 3.409 4.998 1.00 0.00 N ATOM 0 H GLN A 21 -2.863 -0.990 3.003 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.486 0.239 2.125 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.564 1.464 2.397 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.646 1.058 4.099 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.483 2.343 4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.612 2.867 2.756 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.036 2.471 5.397 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.634 4.132 5.326 1.00 0.00 H new ATOM 363 N LYS A 22 -0.512 -0.825 5.223 1.00 0.00 N ATOM 364 CA LYS A 22 0.330 -1.070 6.387 1.00 0.00 C ATOM 365 C LYS A 22 1.560 -1.877 5.993 1.00 0.00 C ATOM 366 O LYS A 22 2.692 -1.507 6.311 1.00 0.00 O ATOM 367 CB LYS A 22 -0.459 -1.812 7.468 1.00 0.00 C ATOM 368 CG LYS A 22 0.307 -1.986 8.769 1.00 0.00 C ATOM 369 CD LYS A 22 0.018 -3.335 9.409 1.00 0.00 C ATOM 370 CE LYS A 22 -1.467 -3.511 9.689 1.00 0.00 C ATOM 371 NZ LYS A 22 -1.715 -4.522 10.754 1.00 0.00 N ATOM 0 H LYS A 22 -1.436 -1.255 5.271 1.00 0.00 H new ATOM 0 HA LYS A 22 0.654 -0.109 6.786 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.382 -1.269 7.670 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.743 -2.794 7.089 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.376 -1.894 8.578 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.037 -1.188 9.461 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.363 -4.133 8.751 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.578 -3.425 10.340 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.896 -2.555 9.989 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.975 -3.815 8.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.738 -4.613 10.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.329 -5.441 10.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.251 -4.220 11.634 1.00 0.00 H new ATOM 385 N GLU A 23 1.332 -2.983 5.291 1.00 0.00 N ATOM 386 CA GLU A 23 2.423 -3.842 4.846 1.00 0.00 C ATOM 387 C GLU A 23 3.428 -3.054 4.010 1.00 0.00 C ATOM 388 O GLU A 23 4.642 -3.203 4.170 1.00 0.00 O ATOM 389 CB GLU A 23 1.876 -5.018 4.033 1.00 0.00 C ATOM 390 CG GLU A 23 2.886 -6.134 3.822 1.00 0.00 C ATOM 391 CD GLU A 23 2.949 -7.092 4.995 1.00 0.00 C ATOM 392 OE1 GLU A 23 2.081 -7.986 5.079 1.00 0.00 O ATOM 393 OE2 GLU A 23 3.867 -6.950 5.830 1.00 0.00 O ATOM 0 H GLU A 23 0.403 -3.305 5.019 1.00 0.00 H new ATOM 0 HA GLU A 23 2.933 -4.227 5.729 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.000 -5.423 4.540 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.542 -4.653 3.062 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.627 -6.687 2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.872 -5.700 3.658 1.00 0.00 H new ATOM 400 N ILE A 24 2.916 -2.208 3.120 1.00 0.00 N ATOM 401 CA ILE A 24 3.779 -1.396 2.269 1.00 0.00 C ATOM 402 C ILE A 24 4.587 -0.426 3.127 1.00 0.00 C ATOM 403 O ILE A 24 5.709 -0.059 2.784 1.00 0.00 O ATOM 404 CB ILE A 24 2.978 -0.636 1.162 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.560 0.777 1.596 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.750 -1.430 0.742 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.475 1.856 1.062 1.00 0.00 C ATOM 0 H ILE A 24 1.917 -2.068 2.970 1.00 0.00 H new ATOM 0 HA ILE A 24 4.462 -2.068 1.749 1.00 0.00 H new ATOM 0 HB ILE A 24 3.652 -0.531 0.312 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.543 0.970 1.255 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.546 0.827 2.685 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.208 -0.882 -0.029 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.060 -2.398 0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.101 -1.580 1.605 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.126 2.831 1.404 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.489 1.686 1.425 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.470 1.831 -0.028 1.00 0.00 H new ATOM 419 N GLU A 25 3.999 -0.027 4.254 1.00 0.00 N ATOM 420 CA GLU A 25 4.654 0.888 5.177 1.00 0.00 C ATOM 421 C GLU A 25 5.944 0.272 5.697 1.00 0.00 C ATOM 422 O GLU A 25 6.989 0.919 5.720 1.00 0.00 O ATOM 423 CB GLU A 25 3.725 1.224 6.344 1.00 0.00 C ATOM 424 CG GLU A 25 4.137 2.473 7.109 1.00 0.00 C ATOM 425 CD GLU A 25 3.710 2.433 8.563 1.00 0.00 C ATOM 426 OE1 GLU A 25 4.450 1.851 9.384 1.00 0.00 O ATOM 427 OE2 GLU A 25 2.636 2.985 8.882 1.00 0.00 O ATOM 0 H GLU A 25 3.069 -0.326 4.547 1.00 0.00 H new ATOM 0 HA GLU A 25 4.891 1.809 4.644 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.712 1.358 5.964 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.699 0.379 7.032 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.220 2.587 7.055 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.700 3.349 6.630 1.00 0.00 H new ATOM 434 N ARG A 26 5.868 -0.990 6.100 1.00 0.00 N ATOM 435 CA ARG A 26 7.039 -1.694 6.602 1.00 0.00 C ATOM 436 C ARG A 26 8.133 -1.711 5.541 1.00 0.00 C ATOM 437 O ARG A 26 9.301 -1.428 5.824 1.00 0.00 O ATOM 438 CB ARG A 26 6.672 -3.124 7.002 1.00 0.00 C ATOM 439 CG ARG A 26 7.870 -3.974 7.392 1.00 0.00 C ATOM 440 CD ARG A 26 7.513 -5.451 7.446 1.00 0.00 C ATOM 441 NE ARG A 26 8.682 -6.288 7.698 1.00 0.00 N ATOM 442 CZ ARG A 26 8.661 -7.616 7.650 1.00 0.00 C ATOM 443 NH1 ARG A 26 7.536 -8.254 7.359 1.00 0.00 N ATOM 444 NH2 ARG A 26 9.766 -8.307 7.893 1.00 0.00 N ATOM 0 H ARG A 26 5.012 -1.544 6.089 1.00 0.00 H new ATOM 0 HA ARG A 26 7.409 -1.171 7.484 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.973 -3.090 7.838 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.153 -3.603 6.172 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.676 -3.820 6.674 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.244 -3.653 8.364 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.773 -5.617 8.229 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.052 -5.747 6.504 1.00 0.00 H new ATOM 0 HE ARG A 26 9.564 -5.828 7.923 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.684 -7.726 7.171 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.522 -9.273 7.323 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.633 -7.819 8.117 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.749 -9.326 7.856 1.00 0.00 H new ATOM 458 N HIS A 27 7.744 -2.034 4.310 1.00 0.00 N ATOM 459 CA HIS A 27 8.688 -2.077 3.203 1.00 0.00 C ATOM 460 C HIS A 27 9.219 -0.683 2.883 1.00 0.00 C ATOM 461 O HIS A 27 10.282 -0.541 2.279 1.00 0.00 O ATOM 462 CB HIS A 27 8.028 -2.682 1.964 1.00 0.00 C ATOM 463 CG HIS A 27 8.602 -4.007 1.568 1.00 0.00 C ATOM 464 ND1 HIS A 27 9.902 -4.165 1.138 1.00 0.00 N ATOM 465 CD2 HIS A 27 8.046 -5.242 1.540 1.00 0.00 C ATOM 466 CE1 HIS A 27 10.121 -5.439 0.862 1.00 0.00 C ATOM 467 NE2 HIS A 27 9.011 -6.111 1.099 1.00 0.00 N ATOM 0 H HIS A 27 6.784 -2.269 4.057 1.00 0.00 H new ATOM 0 HA HIS A 27 9.528 -2.705 3.501 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.961 -2.799 2.151 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.131 -1.987 1.131 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.032 -5.495 1.814 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.050 -5.858 0.504 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.890 -7.116 0.974 1.00 0.00 H new ATOM 476 N LYS A 28 8.475 0.345 3.290 1.00 0.00 N ATOM 477 CA LYS A 28 8.886 1.722 3.038 1.00 0.00 C ATOM 478 C LYS A 28 9.918 2.175 4.067 1.00 0.00 C ATOM 479 O LYS A 28 10.731 3.058 3.798 1.00 0.00 O ATOM 480 CB LYS A 28 7.662 2.661 3.013 1.00 0.00 C ATOM 481 CG LYS A 28 7.299 3.298 4.353 1.00 0.00 C ATOM 482 CD LYS A 28 7.621 4.784 4.364 1.00 0.00 C ATOM 483 CE LYS A 28 7.490 5.371 5.760 1.00 0.00 C ATOM 484 NZ LYS A 28 6.169 6.026 5.966 1.00 0.00 N ATOM 0 H LYS A 28 7.592 0.250 3.791 1.00 0.00 H new ATOM 0 HA LYS A 28 9.357 1.767 2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.849 3.456 2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.801 2.099 2.652 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.237 3.152 4.551 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.844 2.800 5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.635 4.941 3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.950 5.308 3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.623 4.581 6.500 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.285 6.098 5.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.120 6.413 6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.052 6.796 5.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.411 5.327 5.835 1.00 0.00 H new ATOM 498 N GLN A 29 9.880 1.557 5.242 1.00 0.00 N ATOM 499 CA GLN A 29 10.816 1.890 6.307 1.00 0.00 C ATOM 500 C GLN A 29 12.195 1.335 5.985 1.00 0.00 C ATOM 501 O GLN A 29 13.208 2.011 6.164 1.00 0.00 O ATOM 502 CB GLN A 29 10.323 1.336 7.644 1.00 0.00 C ATOM 503 CG GLN A 29 11.288 1.575 8.795 1.00 0.00 C ATOM 504 CD GLN A 29 11.101 0.585 9.927 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.984 -0.619 9.701 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.071 1.089 11.155 1.00 0.00 N ATOM 0 H GLN A 29 9.212 0.824 5.480 1.00 0.00 H new ATOM 0 HA GLN A 29 10.882 2.975 6.385 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.363 1.792 7.885 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.150 0.265 7.542 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.311 1.510 8.426 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.150 2.587 9.176 1.00 0.00 H new ATOM 0 HE21 GLN A 29 11.172 2.094 11.296 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.947 0.471 11.957 1.00 0.00 H new ATOM 515 N SER A 30 12.228 0.097 5.499 1.00 0.00 N ATOM 516 CA SER A 30 13.486 -0.546 5.142 1.00 0.00 C ATOM 517 C SER A 30 14.136 0.163 3.956 1.00 0.00 C ATOM 518 O SER A 30 15.322 0.497 3.991 1.00 0.00 O ATOM 519 CB SER A 30 13.253 -2.020 4.807 1.00 0.00 C ATOM 520 OG SER A 30 11.954 -2.226 4.282 1.00 0.00 O ATOM 0 H SER A 30 11.400 -0.478 5.344 1.00 0.00 H new ATOM 0 HA SER A 30 14.158 -0.480 5.997 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.998 -2.354 4.084 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.386 -2.625 5.704 1.00 0.00 H new ATOM 0 HG SER A 30 11.784 -1.578 3.566 1.00 0.00 H new ATOM 526 N ILE A 31 13.350 0.392 2.909 1.00 0.00 N ATOM 527 CA ILE A 31 13.846 1.062 1.711 1.00 0.00 C ATOM 528 C ILE A 31 14.176 2.523 1.994 1.00 0.00 C ATOM 529 O ILE A 31 15.033 3.115 1.339 1.00 0.00 O ATOM 530 CB ILE A 31 12.819 0.980 0.565 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.327 1.695 -0.683 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.490 1.579 0.994 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.333 0.892 -1.464 1.00 0.00 C ATOM 0 H ILE A 31 12.367 0.124 2.865 1.00 0.00 H new ATOM 0 HA ILE A 31 14.758 0.547 1.408 1.00 0.00 H new ATOM 0 HB ILE A 31 12.675 -0.074 0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.480 1.930 -1.328 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.778 2.644 -0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.778 1.512 0.171 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.104 1.031 1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.633 2.625 1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.652 1.460 -2.338 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.197 0.680 -0.834 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.879 -0.045 -1.786 1.00 0.00 H new ATOM 545 N LYS A 32 13.494 3.098 2.977 1.00 0.00 N ATOM 546 CA LYS A 32 13.718 4.488 3.350 1.00 0.00 C ATOM 547 C LYS A 32 14.967 4.627 4.215 1.00 0.00 C ATOM 548 O LYS A 32 15.545 5.710 4.315 1.00 0.00 O ATOM 549 CB LYS A 32 12.503 5.042 4.097 1.00 0.00 C ATOM 550 CG LYS A 32 12.714 6.442 4.648 1.00 0.00 C ATOM 551 CD LYS A 32 11.463 6.964 5.337 1.00 0.00 C ATOM 552 CE LYS A 32 10.415 7.406 4.328 1.00 0.00 C ATOM 553 NZ LYS A 32 9.619 8.563 4.824 1.00 0.00 N ATOM 0 H LYS A 32 12.781 2.622 3.530 1.00 0.00 H new ATOM 0 HA LYS A 32 13.866 5.062 2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.646 5.051 3.423 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.255 4.371 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.544 6.435 5.355 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.992 7.115 3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.048 6.186 5.978 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.725 7.802 5.982 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.904 7.676 3.392 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.747 6.573 4.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.916 8.834 4.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.132 8.298 5.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.253 9.367 5.008 1.00 0.00 H new ATOM 567 N LYS A 33 15.379 3.529 4.840 1.00 0.00 N ATOM 568 CA LYS A 33 16.557 3.536 5.698 1.00 0.00 C ATOM 569 C LYS A 33 17.839 3.408 4.882 1.00 0.00 C ATOM 570 O LYS A 33 18.850 4.037 5.198 1.00 0.00 O ATOM 571 CB LYS A 33 16.475 2.400 6.719 1.00 0.00 C ATOM 572 CG LYS A 33 16.942 2.796 8.110 1.00 0.00 C ATOM 573 CD LYS A 33 16.493 1.789 9.156 1.00 0.00 C ATOM 574 CE LYS A 33 15.238 2.257 9.877 1.00 0.00 C ATOM 575 NZ LYS A 33 14.484 1.119 10.472 1.00 0.00 N ATOM 0 H LYS A 33 14.915 2.624 4.768 1.00 0.00 H new ATOM 0 HA LYS A 33 16.581 4.491 6.222 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.445 2.049 6.777 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.078 1.563 6.367 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.029 2.874 8.121 1.00 0.00 H new ATOM 0 HG3 LYS A 33 16.549 3.782 8.360 1.00 0.00 H new ATOM 0 HD2 LYS A 33 16.303 0.828 8.679 1.00 0.00 H new ATOM 0 HD3 LYS A 33 17.293 1.633 9.880 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.512 2.962 10.662 1.00 0.00 H new ATOM 0 HE3 LYS A 33 14.596 2.792 9.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.636 1.479 10.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 14.201 0.459 9.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.088 0.623 11.158 1.00 0.00 H new ATOM 885 N SER B 11 16.950 -1.321 -4.700 1.00 0.00 N ATOM 886 CA SER B 11 16.231 -1.337 -5.960 1.00 0.00 C ATOM 887 C SER B 11 15.097 -2.348 -5.862 1.00 0.00 C ATOM 888 O SER B 11 13.972 -2.096 -6.305 1.00 0.00 O ATOM 889 CB SER B 11 17.169 -1.698 -7.115 1.00 0.00 C ATOM 890 OG SER B 11 17.207 -3.099 -7.325 1.00 0.00 O ATOM 0 HA SER B 11 15.825 -0.345 -6.159 1.00 0.00 H new ATOM 0 HB2 SER B 11 16.837 -1.200 -8.026 1.00 0.00 H new ATOM 0 HB3 SER B 11 18.173 -1.332 -6.900 1.00 0.00 H new ATOM 0 HG SER B 11 17.812 -3.302 -8.069 1.00 0.00 H new ATOM 896 N HIS B 12 15.400 -3.491 -5.248 1.00 0.00 N ATOM 897 CA HIS B 12 14.407 -4.537 -5.058 1.00 0.00 C ATOM 898 C HIS B 12 13.354 -4.069 -4.047 1.00 0.00 C ATOM 899 O HIS B 12 12.152 -4.214 -4.276 1.00 0.00 O ATOM 900 CB HIS B 12 15.108 -5.851 -4.631 1.00 0.00 C ATOM 901 CG HIS B 12 14.570 -6.512 -3.392 1.00 0.00 C ATOM 902 ND1 HIS B 12 15.085 -6.599 -2.143 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 13.368 -7.187 -3.357 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 14.192 -7.316 -1.386 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 13.165 -7.659 -2.140 1.00 0.00 N flip ATOM 0 H HIS B 12 16.324 -3.712 -4.876 1.00 0.00 H new ATOM 0 HA HIS B 12 13.886 -4.742 -5.993 1.00 0.00 H new ATOM 0 HB2 HIS B 12 15.040 -6.560 -5.456 1.00 0.00 H new ATOM 0 HB3 HIS B 12 16.166 -5.641 -4.477 1.00 0.00 H new ATOM 0 HD2 HIS B 12 12.697 -7.311 -4.194 1.00 0.00 H new ATOM 0 HE1 HIS B 12 14.311 -7.560 -0.341 1.00 0.00 H new ATOM 0 HE2 HIS B 12 12.353 -8.197 -1.835 1.00 0.00 H new ATOM 914 N HIS B 13 13.815 -3.490 -2.938 1.00 0.00 N ATOM 915 CA HIS B 13 12.907 -2.989 -1.914 1.00 0.00 C ATOM 916 C HIS B 13 11.994 -1.923 -2.497 1.00 0.00 C ATOM 917 O HIS B 13 10.876 -1.727 -2.029 1.00 0.00 O ATOM 918 CB HIS B 13 13.675 -2.399 -0.734 1.00 0.00 C ATOM 919 CG HIS B 13 14.715 -3.304 -0.163 1.00 0.00 C ATOM 920 ND1 HIS B 13 14.620 -4.679 -0.184 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.879 -3.016 0.456 1.00 0.00 C ATOM 922 CE1 HIS B 13 15.686 -5.199 0.400 1.00 0.00 C ATOM 923 NE2 HIS B 13 16.466 -4.209 0.796 1.00 0.00 N ATOM 0 H HIS B 13 14.805 -3.358 -2.729 1.00 0.00 H new ATOM 0 HA HIS B 13 12.312 -3.831 -1.560 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.152 -1.472 -1.053 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.966 -2.138 0.052 1.00 0.00 H new ATOM 0 HD2 HIS B 13 16.275 -2.030 0.648 1.00 0.00 H new ATOM 0 HE1 HIS B 13 15.885 -6.252 0.531 1.00 0.00 H new ATOM 0 HE2 HIS B 13 17.360 -4.314 1.277 1.00 0.00 H new ATOM 932 N ALA B 14 12.481 -1.235 -3.526 1.00 0.00 N ATOM 933 CA ALA B 14 11.702 -0.192 -4.176 1.00 0.00 C ATOM 934 C ALA B 14 10.501 -0.803 -4.871 1.00 0.00 C ATOM 935 O ALA B 14 9.373 -0.342 -4.705 1.00 0.00 O ATOM 936 CB ALA B 14 12.562 0.581 -5.166 1.00 0.00 C ATOM 0 H ALA B 14 13.408 -1.382 -3.925 1.00 0.00 H new ATOM 0 HA ALA B 14 11.349 0.508 -3.419 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.961 1.356 -5.642 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.398 1.041 -4.640 1.00 0.00 H new ATOM 0 HB3 ALA B 14 12.943 -0.101 -5.927 1.00 0.00 H new ATOM 942 N LYS B 15 10.747 -1.863 -5.630 1.00 0.00 N ATOM 943 CA LYS B 15 9.674 -2.557 -6.324 1.00 0.00 C ATOM 944 C LYS B 15 8.749 -3.244 -5.318 1.00 0.00 C ATOM 945 O LYS B 15 7.624 -3.615 -5.651 1.00 0.00 O ATOM 946 CB LYS B 15 10.248 -3.588 -7.299 1.00 0.00 C ATOM 947 CG LYS B 15 10.805 -2.976 -8.574 1.00 0.00 C ATOM 948 CD LYS B 15 12.087 -3.666 -9.009 1.00 0.00 C ATOM 949 CE LYS B 15 11.825 -4.685 -10.107 1.00 0.00 C ATOM 950 NZ LYS B 15 12.351 -6.032 -9.753 1.00 0.00 N ATOM 0 H LYS B 15 11.675 -2.258 -5.779 1.00 0.00 H new ATOM 0 HA LYS B 15 9.097 -1.825 -6.889 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.039 -4.148 -6.799 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.468 -4.303 -7.560 1.00 0.00 H new ATOM 0 HG2 LYS B 15 10.063 -3.050 -9.369 1.00 0.00 H new ATOM 0 HG3 LYS B 15 10.997 -1.915 -8.416 1.00 0.00 H new ATOM 0 HD2 LYS B 15 12.800 -2.922 -9.364 1.00 0.00 H new ATOM 0 HD3 LYS B 15 12.544 -4.162 -8.152 1.00 0.00 H new ATOM 0 HE2 LYS B 15 10.753 -4.751 -10.292 1.00 0.00 H new ATOM 0 HE3 LYS B 15 12.288 -4.347 -11.034 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 12.152 -6.697 -10.528 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 13.378 -5.975 -9.601 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 11.891 -6.367 -8.883 1.00 0.00 H new ATOM 964 N GLU B 16 9.234 -3.413 -4.085 1.00 0.00 N ATOM 965 CA GLU B 16 8.453 -4.056 -3.034 1.00 0.00 C ATOM 966 C GLU B 16 7.399 -3.111 -2.459 1.00 0.00 C ATOM 967 O GLU B 16 6.239 -3.489 -2.311 1.00 0.00 O ATOM 968 CB GLU B 16 9.373 -4.550 -1.916 1.00 0.00 C ATOM 969 CG GLU B 16 10.303 -5.673 -2.345 1.00 0.00 C ATOM 970 CD GLU B 16 9.650 -7.038 -2.252 1.00 0.00 C ATOM 971 OE1 GLU B 16 9.076 -7.350 -1.187 1.00 0.00 O ATOM 972 OE2 GLU B 16 9.712 -7.795 -3.244 1.00 0.00 O ATOM 0 H GLU B 16 10.164 -3.112 -3.794 1.00 0.00 H new ATOM 0 HA GLU B 16 7.937 -4.906 -3.480 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.970 -3.714 -1.552 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.763 -4.894 -1.080 1.00 0.00 H new ATOM 0 HG2 GLU B 16 10.628 -5.499 -3.371 1.00 0.00 H new ATOM 0 HG3 GLU B 16 11.196 -5.658 -1.721 1.00 0.00 H new ATOM 979 N ILE B 17 7.802 -1.882 -2.135 1.00 0.00 N ATOM 980 CA ILE B 17 6.869 -0.907 -1.578 1.00 0.00 C ATOM 981 C ILE B 17 5.935 -0.379 -2.661 1.00 0.00 C ATOM 982 O ILE B 17 4.799 0.007 -2.384 1.00 0.00 O ATOM 983 CB ILE B 17 7.612 0.273 -0.917 1.00 0.00 C ATOM 984 CG1 ILE B 17 6.613 1.295 -0.369 1.00 0.00 C ATOM 985 CG2 ILE B 17 8.563 0.926 -1.908 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.260 2.575 0.117 1.00 0.00 C ATOM 0 H ILE B 17 8.757 -1.542 -2.247 1.00 0.00 H new ATOM 0 HA ILE B 17 6.284 -1.418 -0.813 1.00 0.00 H new ATOM 0 HB ILE B 17 8.200 -0.111 -0.083 1.00 0.00 H new ATOM 0 HG12 ILE B 17 5.889 1.536 -1.147 1.00 0.00 H new ATOM 0 HG13 ILE B 17 6.058 0.843 0.453 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.078 1.756 -1.425 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.295 0.193 -2.247 1.00 0.00 H new ATOM 0 HG23 ILE B 17 7.998 1.298 -2.763 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.492 3.252 0.491 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.963 2.346 0.918 1.00 0.00 H new ATOM 0 HD13 ILE B 17 7.792 3.050 -0.708 1.00 0.00 H new ATOM 998 N GLU B 18 6.419 -0.377 -3.899 1.00 0.00 N ATOM 999 CA GLU B 18 5.626 0.088 -5.028 1.00 0.00 C ATOM 1000 C GLU B 18 4.646 -0.994 -5.466 1.00 0.00 C ATOM 1001 O GLU B 18 3.544 -0.700 -5.929 1.00 0.00 O ATOM 1002 CB GLU B 18 6.534 0.476 -6.196 1.00 0.00 C ATOM 1003 CG GLU B 18 5.994 1.626 -7.031 1.00 0.00 C ATOM 1004 CD GLU B 18 5.401 1.163 -8.346 1.00 0.00 C ATOM 1005 OE1 GLU B 18 6.179 0.855 -9.273 1.00 0.00 O ATOM 1006 OE2 GLU B 18 4.157 1.107 -8.449 1.00 0.00 O ATOM 0 H GLU B 18 7.357 -0.693 -4.144 1.00 0.00 H new ATOM 0 HA GLU B 18 5.064 0.968 -4.715 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.515 0.750 -5.807 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.677 -0.393 -6.839 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.233 2.158 -6.461 1.00 0.00 H new ATOM 0 HG3 GLU B 18 6.798 2.335 -7.229 1.00 0.00 H new ATOM 1013 N ARG B 19 5.057 -2.248 -5.307 1.00 0.00 N ATOM 1014 CA ARG B 19 4.218 -3.379 -5.676 1.00 0.00 C ATOM 1015 C ARG B 19 3.040 -3.504 -4.719 1.00 0.00 C ATOM 1016 O ARG B 19 1.897 -3.696 -5.143 1.00 0.00 O ATOM 1017 CB ARG B 19 5.035 -4.673 -5.672 1.00 0.00 C ATOM 1018 CG ARG B 19 4.212 -5.914 -5.975 1.00 0.00 C ATOM 1019 CD ARG B 19 4.871 -7.168 -5.422 1.00 0.00 C ATOM 1020 NE ARG B 19 4.233 -8.385 -5.915 1.00 0.00 N ATOM 1021 CZ ARG B 19 4.484 -9.596 -5.429 1.00 0.00 C ATOM 1022 NH1 ARG B 19 5.357 -9.749 -4.443 1.00 0.00 N ATOM 1023 NH2 ARG B 19 3.863 -10.655 -5.930 1.00 0.00 N ATOM 0 H ARG B 19 5.967 -2.505 -4.925 1.00 0.00 H new ATOM 0 HA ARG B 19 3.835 -3.208 -6.682 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.835 -4.590 -6.407 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.509 -4.791 -4.697 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.216 -5.805 -5.545 1.00 0.00 H new ATOM 0 HG3 ARG B 19 4.085 -6.014 -7.053 1.00 0.00 H new ATOM 0 HD2 ARG B 19 5.926 -7.175 -5.697 1.00 0.00 H new ATOM 0 HD3 ARG B 19 4.826 -7.151 -4.333 1.00 0.00 H new ATOM 0 HE ARG B 19 3.557 -8.301 -6.674 1.00 0.00 H new ATOM 0 HH11 ARG B 19 5.837 -8.936 -4.056 1.00 0.00 H new ATOM 0 HH12 ARG B 19 5.548 -10.679 -4.071 1.00 0.00 H new ATOM 0 HH21 ARG B 19 3.192 -10.541 -6.689 1.00 0.00 H new ATOM 0 HH22 ARG B 19 4.057 -11.584 -5.556 1.00 0.00 H new ATOM 1037 N LEU B 20 3.318 -3.383 -3.424 1.00 0.00 N ATOM 1038 CA LEU B 20 2.273 -3.473 -2.420 1.00 0.00 C ATOM 1039 C LEU B 20 1.313 -2.301 -2.559 1.00 0.00 C ATOM 1040 O LEU B 20 0.104 -2.453 -2.397 1.00 0.00 O ATOM 1041 CB LEU B 20 2.881 -3.496 -1.016 1.00 0.00 C ATOM 1042 CG LEU B 20 3.989 -4.529 -0.809 1.00 0.00 C ATOM 1043 CD1 LEU B 20 5.010 -4.022 0.197 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.402 -5.856 -0.354 1.00 0.00 C ATOM 0 H LEU B 20 4.254 -3.223 -3.051 1.00 0.00 H new ATOM 0 HA LEU B 20 1.721 -4.401 -2.573 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.281 -2.507 -0.793 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.086 -3.688 -0.295 1.00 0.00 H new ATOM 0 HG LEU B 20 4.496 -4.686 -1.761 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.791 -4.770 0.332 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.454 -3.096 -0.170 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.518 -3.835 1.152 1.00 0.00 H new ATOM 0 HD21 LEU B 20 4.205 -6.579 -0.212 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.870 -5.715 0.587 1.00 0.00 H new ATOM 0 HD23 LEU B 20 2.710 -6.226 -1.110 1.00 0.00 H new ATOM 1056 N GLN B 21 1.865 -1.130 -2.867 1.00 0.00 N ATOM 1057 CA GLN B 21 1.061 0.072 -3.038 1.00 0.00 C ATOM 1058 C GLN B 21 0.085 -0.096 -4.198 1.00 0.00 C ATOM 1059 O GLN B 21 -1.033 0.415 -4.161 1.00 0.00 O ATOM 1060 CB GLN B 21 1.962 1.284 -3.282 1.00 0.00 C ATOM 1061 CG GLN B 21 1.197 2.554 -3.620 1.00 0.00 C ATOM 1062 CD GLN B 21 2.110 3.687 -4.047 1.00 0.00 C ATOM 1063 OE1 GLN B 21 2.019 4.800 -3.530 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.997 3.408 -4.995 1.00 0.00 N ATOM 0 H GLN B 21 2.866 -0.990 -3.003 1.00 0.00 H new ATOM 0 HA GLN B 21 0.490 0.235 -2.124 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.568 1.461 -2.393 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.650 1.057 -4.096 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.486 2.344 -4.419 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.617 2.867 -2.752 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.037 2.471 -5.396 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.638 4.131 -5.322 1.00 0.00 H new ATOM 1073 N LYS B 22 0.515 -0.822 -5.225 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.326 -1.064 -6.389 1.00 0.00 C ATOM 1075 C LYS B 22 -1.559 -1.871 -5.998 1.00 0.00 C ATOM 1076 O LYS B 22 -2.689 -1.500 -6.318 1.00 0.00 O ATOM 1077 CB LYS B 22 0.461 -1.804 -7.473 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.308 -1.981 -8.771 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.017 -3.330 -9.412 1.00 0.00 C ATOM 1080 CE LYS B 22 1.467 -3.507 -9.688 1.00 0.00 C ATOM 1081 NZ LYS B 22 1.717 -4.516 -10.754 1.00 0.00 N ATOM 0 H LYS B 22 1.439 -1.252 -5.274 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.648 -0.101 -6.784 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.382 -1.258 -7.678 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.749 -2.785 -7.095 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.377 -1.892 -8.577 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.043 -1.183 -9.464 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.364 -4.128 -8.756 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -0.575 -3.419 -10.344 1.00 0.00 H new ATOM 0 HE2 LYS B 22 1.898 -2.551 -9.985 1.00 0.00 H new ATOM 0 HE3 LYS B 22 1.973 -3.813 -8.772 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 2.741 -4.607 -10.912 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 1.329 -5.435 -10.460 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 1.256 -4.211 -11.635 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.331 -2.976 -5.294 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.423 -3.835 -4.850 1.00 0.00 C ATOM 1097 C GLU B 23 -3.426 -3.048 -4.011 1.00 0.00 C ATOM 1098 O GLU B 23 -4.641 -3.195 -4.170 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.876 -5.012 -4.040 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.887 -6.127 -3.828 1.00 0.00 C ATOM 1101 CD GLU B 23 -2.950 -7.087 -5.000 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -2.080 -7.981 -5.083 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -3.868 -6.945 -5.834 1.00 0.00 O ATOM 0 H GLU B 23 -0.402 -3.297 -5.020 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.935 -4.217 -5.733 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -1.002 -5.418 -4.549 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.539 -4.649 -3.069 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.629 -6.679 -2.924 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -3.873 -5.692 -3.666 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.913 -2.204 -3.121 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.772 -1.393 -2.267 1.00 0.00 C ATOM 1112 C ILE B 24 -4.582 -0.420 -3.122 1.00 0.00 C ATOM 1113 O ILE B 24 -5.699 -0.044 -2.770 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.971 -0.635 -1.159 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.555 0.780 -1.590 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.741 -1.428 -0.745 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.474 1.856 -1.055 1.00 0.00 C ATOM 0 H ILE B 24 -1.913 -2.065 -2.973 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.453 -2.067 -1.747 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.644 -0.534 -0.308 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.539 0.974 -1.247 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.539 0.832 -2.679 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -1.199 -0.882 0.027 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -2.048 -2.398 -0.355 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -1.093 -1.573 -1.610 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.127 2.832 -1.394 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.487 1.684 -1.420 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.471 1.828 0.035 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.000 -0.027 -4.253 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.656 0.890 -5.173 1.00 0.00 C ATOM 1131 C GLU B 25 -5.946 0.275 -5.694 1.00 0.00 C ATOM 1132 O GLU B 25 -6.993 0.919 -5.708 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.728 1.229 -6.341 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.141 2.477 -7.104 1.00 0.00 C ATOM 1135 CD GLU B 25 -3.714 2.440 -8.558 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -4.454 1.860 -9.380 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -2.638 2.991 -8.875 1.00 0.00 O ATOM 0 H GLU B 25 -3.074 -0.332 -4.552 1.00 0.00 H new ATOM 0 HA GLU B 25 -4.893 1.809 -4.637 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -2.715 1.364 -5.962 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.701 0.385 -7.030 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.224 2.590 -7.050 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -3.705 3.353 -6.623 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.868 -0.983 -6.110 1.00 0.00 N ATOM 1145 CA ARG B 26 -7.038 -1.685 -6.614 1.00 0.00 C ATOM 1146 C ARG B 26 -8.133 -1.704 -5.553 1.00 0.00 C ATOM 1147 O ARG B 26 -9.301 -1.423 -5.837 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.671 -3.115 -7.017 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.869 -3.967 -7.400 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.511 -5.444 -7.445 1.00 0.00 C ATOM 1151 NE ARG B 26 -8.678 -6.282 -7.699 1.00 0.00 N ATOM 1152 CZ ARG B 26 -8.656 -7.610 -7.651 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -7.530 -8.246 -7.361 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -9.760 -8.304 -7.896 1.00 0.00 N ATOM 0 H ARG B 26 -5.010 -1.535 -6.108 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.407 -1.160 -7.495 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.978 -3.080 -7.857 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.146 -3.593 -6.190 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.674 -3.808 -6.682 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -8.244 -3.653 -8.374 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.767 -5.613 -8.223 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -7.054 -5.735 -6.499 1.00 0.00 H new ATOM 0 HE ARG B 26 -9.560 -5.823 -7.926 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -6.679 -7.716 -7.174 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -7.515 -9.265 -7.325 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -10.628 -7.818 -8.122 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -9.741 -9.323 -7.859 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.743 -2.029 -4.322 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.689 -2.075 -3.217 1.00 0.00 C ATOM 1170 C HIS B 27 -9.222 -0.682 -2.899 1.00 0.00 C ATOM 1171 O HIS B 27 -10.296 -0.542 -2.315 1.00 0.00 O ATOM 1172 CB HIS B 27 -8.028 -2.677 -1.976 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.601 -4.001 -1.579 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.903 -4.161 -1.152 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -8.043 -5.234 -1.548 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -10.120 -5.434 -0.875 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -9.008 -6.106 -1.107 1.00 0.00 N ATOM 0 H HIS B 27 -6.783 -2.263 -4.069 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.527 -2.706 -3.515 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.960 -2.793 -2.163 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.132 -1.980 -1.144 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -7.028 -5.485 -1.819 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -11.049 -5.854 -0.519 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -8.885 -7.111 -0.979 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.470 0.347 -3.285 1.00 0.00 N ATOM 1187 CA LYS B 28 -8.882 1.723 -3.032 1.00 0.00 C ATOM 1188 C LYS B 28 -9.917 2.176 -4.058 1.00 0.00 C ATOM 1189 O LYS B 28 -10.733 3.056 -3.784 1.00 0.00 O ATOM 1190 CB LYS B 28 -7.658 2.663 -3.012 1.00 0.00 C ATOM 1191 CG LYS B 28 -7.301 3.301 -4.353 1.00 0.00 C ATOM 1192 CD LYS B 28 -7.624 4.786 -4.364 1.00 0.00 C ATOM 1193 CE LYS B 28 -7.490 5.375 -5.759 1.00 0.00 C ATOM 1194 NZ LYS B 28 -6.167 6.026 -5.962 1.00 0.00 N ATOM 0 H LYS B 28 -7.578 0.254 -3.771 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.351 1.767 -2.049 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.843 3.457 -2.289 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -6.795 2.101 -2.655 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -6.240 3.156 -4.555 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.849 2.802 -5.152 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.639 4.941 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -6.955 5.310 -3.681 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -7.624 4.587 -6.500 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -8.283 6.105 -5.923 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -6.116 6.415 -6.925 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -6.049 6.795 -5.272 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -5.411 5.324 -5.831 1.00 0.00 H new ATOM 1208 N GLN B 29 -9.879 1.565 -5.236 1.00 0.00 N ATOM 1209 CA GLN B 29 -10.817 1.899 -6.298 1.00 0.00 C ATOM 1210 C GLN B 29 -12.196 1.338 -5.979 1.00 0.00 C ATOM 1211 O GLN B 29 -13.211 2.011 -6.164 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.324 1.351 -7.639 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.294 1.580 -8.785 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.103 0.590 -9.917 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.983 -0.614 -9.691 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.071 1.094 -11.146 1.00 0.00 N ATOM 0 H GLN B 29 -9.208 0.836 -5.479 1.00 0.00 H new ATOM 0 HA GLN B 29 -10.886 2.984 -6.369 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.370 1.818 -7.884 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.140 0.281 -7.539 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.315 1.507 -8.412 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.166 2.593 -9.167 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -11.175 2.099 -11.288 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.943 0.476 -11.947 1.00 0.00 H new ATOM 1225 N SER B 30 -12.224 0.103 -5.492 1.00 0.00 N ATOM 1226 CA SER B 30 -13.481 -0.547 -5.139 1.00 0.00 C ATOM 1227 C SER B 30 -14.137 0.148 -3.948 1.00 0.00 C ATOM 1228 O SER B 30 -15.332 0.451 -3.971 1.00 0.00 O ATOM 1229 CB SER B 30 -13.243 -2.023 -4.815 1.00 0.00 C ATOM 1230 OG SER B 30 -11.943 -2.228 -4.291 1.00 0.00 O ATOM 0 H SER B 30 -11.393 -0.467 -5.333 1.00 0.00 H new ATOM 0 HA SER B 30 -14.152 -0.474 -5.995 1.00 0.00 H new ATOM 0 HB2 SER B 30 -13.987 -2.365 -4.095 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.374 -2.622 -5.716 1.00 0.00 H new ATOM 0 HG SER B 30 -11.759 -1.558 -3.600 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.348 0.400 -2.908 1.00 0.00 N ATOM 1237 CA ILE B 31 -13.852 1.059 -1.709 1.00 0.00 C ATOM 1238 C ILE B 31 -14.177 2.522 -1.986 1.00 0.00 C ATOM 1239 O ILE B 31 -15.034 3.115 -1.327 1.00 0.00 O ATOM 1240 CB ILE B 31 -12.829 0.960 -0.559 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.314 1.701 0.684 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.484 1.508 -0.998 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.323 0.922 1.486 1.00 0.00 C ATOM 0 H ILE B 31 -12.358 0.158 -2.872 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.768 0.548 -1.412 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.720 -0.094 -0.304 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.458 1.933 1.317 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -13.755 2.651 0.383 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -10.773 1.431 -0.175 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.117 0.934 -1.849 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -11.594 2.554 -1.286 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.626 1.506 2.355 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.196 0.712 0.868 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.879 -0.017 1.816 1.00 0.00 H new