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: A 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 12 HIS :FLIP no HD1:sc= -1.67 F(o=-6!,f=-1.9) USER MOD Set 1.3: B 13 HIS : no HE2:sc= -0.234 K(o=-1.9,f=-3.5) USER MOD Set 2.1: A 13 HIS : no HD1:sc= 0 X(o=0,f=0.17) USER MOD Set 2.2: B 30 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0635 X(o=-0.063,f=-0.0085) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.055) 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+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 SER OG : rot 180:sc= 0 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -0.0905 X(o=-0.09,f=-0.0096) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= 0 X(o=0,f=-0.053) 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 ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.627 -3.165 2.680 1.00 0.00 N ATOM 205 CA HIS A 13 -11.942 -2.254 1.769 1.00 0.00 C ATOM 206 C HIS A 13 -11.484 -1.006 2.510 1.00 0.00 C ATOM 207 O HIS A 13 -10.521 -0.357 2.110 1.00 0.00 O ATOM 208 CB HIS A 13 -12.851 -1.846 0.612 1.00 0.00 C ATOM 209 CG HIS A 13 -13.410 -2.993 -0.164 1.00 0.00 C ATOM 210 ND1 HIS A 13 -12.753 -4.194 -0.329 1.00 0.00 N ATOM 211 CD2 HIS A 13 -14.577 -3.108 -0.834 1.00 0.00 C ATOM 212 CE1 HIS A 13 -13.493 -4.999 -1.071 1.00 0.00 C ATOM 213 NE2 HIS A 13 -14.605 -4.364 -1.389 1.00 0.00 N ATOM 0 HA HIS A 13 -11.075 -2.779 1.368 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.676 -1.252 1.005 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.290 -1.203 -0.066 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.345 -2.353 -0.918 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.232 -6.005 -1.367 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.363 -4.744 -1.956 1.00 0.00 H new ATOM 222 N ALA A 14 -12.180 -0.678 3.596 1.00 0.00 N ATOM 223 CA ALA A 14 -11.836 0.489 4.394 1.00 0.00 C ATOM 224 C ALA A 14 -10.541 0.234 5.142 1.00 0.00 C ATOM 225 O ALA A 14 -9.583 0.997 5.028 1.00 0.00 O ATOM 226 CB ALA A 14 -12.961 0.824 5.363 1.00 0.00 C ATOM 0 H ALA A 14 -12.983 -1.204 3.940 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.697 1.344 3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.686 1.699 5.951 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.872 1.035 4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.131 -0.022 6.029 1.00 0.00 H new ATOM 232 N LYS A 15 -10.512 -0.862 5.888 1.00 0.00 N ATOM 233 CA LYS A 15 -9.318 -1.235 6.629 1.00 0.00 C ATOM 234 C LYS A 15 -8.209 -1.671 5.670 1.00 0.00 C ATOM 235 O LYS A 15 -7.058 -1.836 6.075 1.00 0.00 O ATOM 236 CB LYS A 15 -9.633 -2.362 7.615 1.00 0.00 C ATOM 237 CG LYS A 15 -10.727 -2.012 8.611 1.00 0.00 C ATOM 238 CD LYS A 15 -10.518 -2.720 9.940 1.00 0.00 C ATOM 239 CE LYS A 15 -10.133 -1.743 11.038 1.00 0.00 C ATOM 240 NZ LYS A 15 -11.327 -1.204 11.744 1.00 0.00 N ATOM 0 H LYS A 15 -11.297 -1.504 5.995 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.975 -0.365 7.189 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.932 -3.249 7.056 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.725 -2.620 8.161 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.744 -0.934 8.771 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.698 -2.288 8.199 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.431 -3.244 10.222 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.738 -3.474 9.833 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.481 -2.241 11.755 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.563 -0.920 10.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.022 -0.541 12.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.937 -0.706 11.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.858 -1.987 12.176 1.00 0.00 H new ATOM 254 N GLU A 16 -8.561 -1.857 4.393 1.00 0.00 N ATOM 255 CA GLU A 16 -7.594 -2.273 3.387 1.00 0.00 C ATOM 256 C GLU A 16 -6.861 -1.071 2.799 1.00 0.00 C ATOM 257 O GLU A 16 -5.666 -1.144 2.527 1.00 0.00 O ATOM 258 CB GLU A 16 -8.287 -3.060 2.273 1.00 0.00 C ATOM 259 CG GLU A 16 -8.414 -4.548 2.562 1.00 0.00 C ATOM 260 CD GLU A 16 -7.105 -5.174 3.000 1.00 0.00 C ATOM 261 OE1 GLU A 16 -6.041 -4.581 2.726 1.00 0.00 O ATOM 262 OE2 GLU A 16 -7.144 -6.259 3.618 1.00 0.00 O ATOM 0 H GLU A 16 -9.508 -1.725 4.038 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.861 -2.917 3.874 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.282 -2.644 2.111 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.731 -2.925 1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.163 -4.700 3.340 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.774 -5.058 1.669 1.00 0.00 H new ATOM 269 N ILE A 17 -7.576 0.039 2.607 1.00 0.00 N ATOM 270 CA ILE A 17 -6.963 1.245 2.059 1.00 0.00 C ATOM 271 C ILE A 17 -6.102 1.928 3.118 1.00 0.00 C ATOM 272 O ILE A 17 -5.071 2.528 2.806 1.00 0.00 O ATOM 273 CB ILE A 17 -8.028 2.233 1.524 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.383 3.568 1.126 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.121 2.447 2.562 1.00 0.00 C ATOM 276 CD1 ILE A 17 -8.378 4.627 0.702 1.00 0.00 C ATOM 0 H ILE A 17 -8.570 0.126 2.821 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.334 0.945 1.221 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.481 1.801 0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.802 3.945 1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.683 3.393 0.309 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.862 3.144 2.171 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.601 1.495 2.786 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.683 2.856 3.473 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.846 5.540 0.436 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.942 4.272 -0.160 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.063 4.832 1.524 1.00 0.00 H new ATOM 288 N GLU A 18 -6.524 1.825 4.374 1.00 0.00 N ATOM 289 CA GLU A 18 -5.785 2.425 5.476 1.00 0.00 C ATOM 290 C GLU A 18 -4.565 1.581 5.828 1.00 0.00 C ATOM 291 O GLU A 18 -3.485 2.111 6.093 1.00 0.00 O ATOM 292 CB GLU A 18 -6.686 2.579 6.702 1.00 0.00 C ATOM 293 CG GLU A 18 -7.623 3.773 6.622 1.00 0.00 C ATOM 294 CD GLU A 18 -8.347 4.035 7.929 1.00 0.00 C ATOM 295 OE1 GLU A 18 -7.782 3.710 8.995 1.00 0.00 O ATOM 296 OE2 GLU A 18 -9.477 4.565 7.886 1.00 0.00 O ATOM 0 H GLU A 18 -7.373 1.332 4.653 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.447 3.412 5.161 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.277 1.671 6.824 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.063 2.676 7.591 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.053 4.659 6.343 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.355 3.603 5.833 1.00 0.00 H new ATOM 303 N ARG A 19 -4.742 0.263 5.822 1.00 0.00 N ATOM 304 CA ARG A 19 -3.652 -0.651 6.134 1.00 0.00 C ATOM 305 C ARG A 19 -2.658 -0.717 4.981 1.00 0.00 C ATOM 306 O ARG A 19 -1.480 -1.011 5.181 1.00 0.00 O ATOM 307 CB ARG A 19 -4.197 -2.048 6.439 1.00 0.00 C ATOM 308 CG ARG A 19 -3.217 -2.934 7.191 1.00 0.00 C ATOM 309 CD ARG A 19 -3.801 -4.312 7.457 1.00 0.00 C ATOM 310 NE ARG A 19 -3.453 -5.266 6.408 1.00 0.00 N ATOM 311 CZ ARG A 19 -2.208 -5.644 6.141 1.00 0.00 C ATOM 312 NH1 ARG A 19 -1.197 -5.150 6.842 1.00 0.00 N ATOM 313 NH2 ARG A 19 -1.972 -6.517 5.170 1.00 0.00 N ATOM 0 H ARG A 19 -5.628 -0.193 5.605 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.135 -0.275 7.017 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.111 -1.952 7.026 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.469 -2.535 5.503 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.298 -3.033 6.614 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.950 -2.462 8.137 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.438 -4.680 8.417 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.886 -4.237 7.534 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.208 -5.664 5.849 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.374 -4.478 7.589 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.242 -5.442 6.635 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.747 -6.899 4.628 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.015 -6.807 4.966 1.00 0.00 H new ATOM 327 N LEU A 20 -3.139 -0.432 3.775 1.00 0.00 N ATOM 328 CA LEU A 20 -2.286 -0.450 2.597 1.00 0.00 C ATOM 329 C LEU A 20 -1.379 0.772 2.588 1.00 0.00 C ATOM 330 O LEU A 20 -0.206 0.683 2.233 1.00 0.00 O ATOM 331 CB LEU A 20 -3.129 -0.490 1.321 1.00 0.00 C ATOM 332 CG LEU A 20 -3.363 -1.884 0.734 1.00 0.00 C ATOM 333 CD1 LEU A 20 -2.135 -2.350 -0.033 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.714 -2.878 1.832 1.00 0.00 C ATOM 0 H LEU A 20 -4.112 -0.187 3.590 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.670 -1.348 2.631 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.097 -0.035 1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.644 0.127 0.565 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.203 -1.828 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.318 -3.343 -0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.927 -1.654 -0.845 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.278 -2.388 0.640 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.876 -3.862 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.896 -2.931 2.550 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.622 -2.553 2.340 1.00 0.00 H new ATOM 346 N GLN A 21 -1.931 1.913 2.992 1.00 0.00 N ATOM 347 CA GLN A 21 -1.166 3.153 3.040 1.00 0.00 C ATOM 348 C GLN A 21 -0.027 3.035 4.047 1.00 0.00 C ATOM 349 O GLN A 21 1.118 3.381 3.750 1.00 0.00 O ATOM 350 CB GLN A 21 -2.075 4.325 3.413 1.00 0.00 C ATOM 351 CG GLN A 21 -2.534 5.143 2.217 1.00 0.00 C ATOM 352 CD GLN A 21 -3.233 6.426 2.622 1.00 0.00 C ATOM 353 OE1 GLN A 21 -4.385 6.662 2.257 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.536 7.265 3.381 1.00 0.00 N ATOM 0 H GLN A 21 -2.902 2.003 3.290 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.744 3.336 2.052 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.950 3.942 3.938 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.546 4.978 4.108 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.673 5.384 1.594 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.210 4.542 1.608 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.584 7.029 3.660 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.953 8.145 3.684 1.00 0.00 H new ATOM 363 N LYS A 22 -0.346 2.536 5.238 1.00 0.00 N ATOM 364 CA LYS A 22 0.653 2.366 6.284 1.00 0.00 C ATOM 365 C LYS A 22 1.698 1.340 5.863 1.00 0.00 C ATOM 366 O LYS A 22 2.864 1.426 6.253 1.00 0.00 O ATOM 367 CB LYS A 22 -0.012 1.928 7.590 1.00 0.00 C ATOM 368 CG LYS A 22 0.724 2.395 8.835 1.00 0.00 C ATOM 369 CD LYS A 22 1.516 1.264 9.471 1.00 0.00 C ATOM 370 CE LYS A 22 0.608 0.305 10.224 1.00 0.00 C ATOM 371 NZ LYS A 22 0.964 -1.118 9.963 1.00 0.00 N ATOM 0 H LYS A 22 -1.287 2.243 5.501 1.00 0.00 H new ATOM 0 HA LYS A 22 1.147 3.324 6.444 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.032 2.313 7.615 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.081 0.840 7.606 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.398 3.212 8.576 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.008 2.789 9.556 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.061 0.721 8.699 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.258 1.677 10.154 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.675 0.506 11.293 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.427 0.480 9.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.322 -1.740 10.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.876 -1.317 8.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.944 -1.292 10.266 1.00 0.00 H new ATOM 385 N GLU A 23 1.272 0.370 5.060 1.00 0.00 N ATOM 386 CA GLU A 23 2.167 -0.674 4.579 1.00 0.00 C ATOM 387 C GLU A 23 3.200 -0.103 3.613 1.00 0.00 C ATOM 388 O GLU A 23 4.361 -0.514 3.615 1.00 0.00 O ATOM 389 CB GLU A 23 1.368 -1.784 3.892 1.00 0.00 C ATOM 390 CG GLU A 23 1.613 -3.163 4.482 1.00 0.00 C ATOM 391 CD GLU A 23 0.353 -4.006 4.534 1.00 0.00 C ATOM 392 OE1 GLU A 23 -0.687 -3.492 4.996 1.00 0.00 O ATOM 393 OE2 GLU A 23 0.408 -5.180 4.111 1.00 0.00 O ATOM 0 H GLU A 23 0.311 0.286 4.729 1.00 0.00 H new ATOM 0 HA GLU A 23 2.692 -1.092 5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.305 -1.552 3.961 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.622 -1.801 2.832 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.367 -3.680 3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.017 -3.057 5.489 1.00 0.00 H new ATOM 400 N ILE A 24 2.774 0.852 2.791 1.00 0.00 N ATOM 401 CA ILE A 24 3.676 1.474 1.828 1.00 0.00 C ATOM 402 C ILE A 24 4.767 2.254 2.564 1.00 0.00 C ATOM 403 O ILE A 24 5.940 2.211 2.191 1.00 0.00 O ATOM 404 CB ILE A 24 2.922 2.391 0.805 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.899 3.864 1.241 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.500 1.898 0.578 1.00 0.00 C ATOM 407 CD1 ILE A 24 4.181 4.598 0.915 1.00 0.00 C ATOM 0 H ILE A 24 1.819 1.209 2.772 1.00 0.00 H new ATOM 0 HA ILE A 24 4.137 0.676 1.245 1.00 0.00 H new ATOM 0 HB ILE A 24 3.478 2.332 -0.131 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.064 4.368 0.754 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.720 3.916 2.315 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.998 2.551 -0.136 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.526 0.882 0.184 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.957 1.907 1.523 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.102 5.633 1.248 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.016 4.116 1.424 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.350 4.575 -0.162 1.00 0.00 H new ATOM 419 N GLU A 25 4.362 2.962 3.617 1.00 0.00 N ATOM 420 CA GLU A 25 5.293 3.747 4.416 1.00 0.00 C ATOM 421 C GLU A 25 6.391 2.859 4.987 1.00 0.00 C ATOM 422 O GLU A 25 7.570 3.213 4.958 1.00 0.00 O ATOM 423 CB GLU A 25 4.552 4.458 5.550 1.00 0.00 C ATOM 424 CG GLU A 25 5.335 5.611 6.159 1.00 0.00 C ATOM 425 CD GLU A 25 4.855 6.964 5.671 1.00 0.00 C ATOM 426 OE1 GLU A 25 4.657 7.118 4.448 1.00 0.00 O ATOM 427 OE2 GLU A 25 4.678 7.870 6.512 1.00 0.00 O ATOM 0 H GLU A 25 3.394 3.006 3.935 1.00 0.00 H new ATOM 0 HA GLU A 25 5.752 4.495 3.770 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.602 4.835 5.172 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.320 3.734 6.331 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.250 5.570 7.245 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.392 5.496 5.917 1.00 0.00 H new ATOM 434 N ARG A 26 6.000 1.696 5.500 1.00 0.00 N ATOM 435 CA ARG A 26 6.957 0.756 6.067 1.00 0.00 C ATOM 436 C ARG A 26 8.033 0.419 5.042 1.00 0.00 C ATOM 437 O ARG A 26 9.230 0.501 5.327 1.00 0.00 O ATOM 438 CB ARG A 26 6.248 -0.522 6.522 1.00 0.00 C ATOM 439 CG ARG A 26 5.872 -0.517 7.996 1.00 0.00 C ATOM 440 CD ARG A 26 6.726 -1.490 8.791 1.00 0.00 C ATOM 441 NE ARG A 26 8.103 -1.025 8.930 1.00 0.00 N ATOM 442 CZ ARG A 26 9.109 -1.807 9.308 1.00 0.00 C ATOM 443 NH1 ARG A 26 8.891 -3.086 9.583 1.00 0.00 N ATOM 444 NH2 ARG A 26 10.335 -1.310 9.411 1.00 0.00 N ATOM 0 H ARG A 26 5.029 1.384 5.534 1.00 0.00 H new ATOM 0 HA ARG A 26 7.426 1.221 6.934 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.346 -0.659 5.926 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.894 -1.377 6.323 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.992 0.488 8.400 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.820 -0.781 8.105 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.290 -1.630 9.780 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.720 -2.463 8.299 1.00 0.00 H new ATOM 0 HE ARG A 26 8.304 -0.046 8.726 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.950 -3.471 9.505 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.665 -3.684 9.873 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.506 -0.327 9.200 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.106 -1.911 9.701 1.00 0.00 H new ATOM 458 N HIS A 27 7.597 0.053 3.841 1.00 0.00 N ATOM 459 CA HIS A 27 8.522 -0.281 2.769 1.00 0.00 C ATOM 460 C HIS A 27 9.367 0.933 2.400 1.00 0.00 C ATOM 461 O HIS A 27 10.479 0.795 1.891 1.00 0.00 O ATOM 462 CB HIS A 27 7.758 -0.780 1.541 1.00 0.00 C ATOM 463 CG HIS A 27 7.406 -2.234 1.606 1.00 0.00 C ATOM 464 ND1 HIS A 27 8.319 -3.242 1.372 1.00 0.00 N ATOM 465 CD2 HIS A 27 6.232 -2.850 1.882 1.00 0.00 C ATOM 466 CE1 HIS A 27 7.721 -4.413 1.500 1.00 0.00 C ATOM 467 NE2 HIS A 27 6.456 -4.203 1.809 1.00 0.00 N ATOM 0 H HIS A 27 6.611 -0.019 3.588 1.00 0.00 H new ATOM 0 HA HIS A 27 9.181 -1.075 3.118 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.843 -0.198 1.431 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.360 -0.600 0.650 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.295 -2.367 2.116 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.188 -5.378 1.373 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.757 -4.928 1.968 1.00 0.00 H new ATOM 476 N LYS A 28 8.831 2.122 2.663 1.00 0.00 N ATOM 477 CA LYS A 28 9.532 3.364 2.363 1.00 0.00 C ATOM 478 C LYS A 28 10.660 3.607 3.357 1.00 0.00 C ATOM 479 O LYS A 28 11.655 4.256 3.034 1.00 0.00 O ATOM 480 CB LYS A 28 8.557 4.543 2.383 1.00 0.00 C ATOM 481 CG LYS A 28 9.214 5.880 2.080 1.00 0.00 C ATOM 482 CD LYS A 28 8.261 7.038 2.333 1.00 0.00 C ATOM 483 CE LYS A 28 8.668 7.837 3.561 1.00 0.00 C ATOM 484 NZ LYS A 28 7.880 9.093 3.694 1.00 0.00 N ATOM 0 H LYS A 28 7.911 2.250 3.084 1.00 0.00 H new ATOM 0 HA LYS A 28 9.964 3.275 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.766 4.363 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.082 4.595 3.363 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.104 5.998 2.698 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.543 5.898 1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.243 7.692 1.462 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.249 6.655 2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.530 7.226 4.453 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.729 8.079 3.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.188 9.608 4.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.031 9.688 2.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.869 8.862 3.777 1.00 0.00 H new ATOM 498 N GLN A 29 10.501 3.080 4.565 1.00 0.00 N ATOM 499 CA GLN A 29 11.511 3.240 5.603 1.00 0.00 C ATOM 500 C GLN A 29 12.688 2.305 5.355 1.00 0.00 C ATOM 501 O GLN A 29 13.839 2.655 5.615 1.00 0.00 O ATOM 502 CB GLN A 29 10.907 2.970 6.983 1.00 0.00 C ATOM 503 CG GLN A 29 11.763 3.480 8.131 1.00 0.00 C ATOM 504 CD GLN A 29 11.185 4.723 8.780 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.562 4.652 9.838 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.391 5.871 8.145 1.00 0.00 N ATOM 0 H GLN A 29 9.684 2.539 4.849 1.00 0.00 H new ATOM 0 HA GLN A 29 11.871 4.268 5.573 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.924 3.437 7.038 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.757 1.897 7.101 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.863 2.696 8.881 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.765 3.699 7.763 1.00 0.00 H new ATOM 0 HE21 GLN A 29 11.914 5.883 7.269 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.026 6.741 8.533 1.00 0.00 H new ATOM 515 N SER A 30 12.391 1.113 4.848 1.00 0.00 N ATOM 516 CA SER A 30 13.427 0.128 4.562 1.00 0.00 C ATOM 517 C SER A 30 14.237 0.531 3.333 1.00 0.00 C ATOM 518 O SER A 30 15.458 0.376 3.304 1.00 0.00 O ATOM 519 CB SER A 30 12.803 -1.252 4.346 1.00 0.00 C ATOM 520 OG SER A 30 13.747 -2.160 3.803 1.00 0.00 O ATOM 0 H SER A 30 11.444 0.806 4.627 1.00 0.00 H new ATOM 0 HA SER A 30 14.099 0.085 5.419 1.00 0.00 H new ATOM 0 HB2 SER A 30 12.427 -1.637 5.294 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.948 -1.167 3.675 1.00 0.00 H new ATOM 0 HG SER A 30 13.324 -3.035 3.676 1.00 0.00 H new ATOM 526 N ILE A 31 13.549 1.043 2.318 1.00 0.00 N ATOM 527 CA ILE A 31 14.201 1.466 1.083 1.00 0.00 C ATOM 528 C ILE A 31 14.945 2.784 1.276 1.00 0.00 C ATOM 529 O ILE A 31 15.969 3.027 0.637 1.00 0.00 O ATOM 530 CB ILE A 31 13.170 1.607 -0.059 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.811 2.154 -1.336 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.023 2.507 0.370 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.584 1.118 -2.115 1.00 0.00 C ATOM 0 H ILE A 31 12.538 1.175 2.326 1.00 0.00 H new ATOM 0 HA ILE A 31 14.925 0.697 0.813 1.00 0.00 H new ATOM 0 HB ILE A 31 12.785 0.611 -0.276 1.00 0.00 H new ATOM 0 HG12 ILE A 31 13.032 2.570 -1.975 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.480 2.974 -1.074 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.306 2.596 -0.446 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.530 2.077 1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.410 3.494 0.622 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.010 1.577 -3.007 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.386 0.719 -1.494 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.915 0.309 -2.408 1.00 0.00 H new ATOM 545 N LYS A 32 14.430 3.628 2.160 1.00 0.00 N ATOM 546 CA LYS A 32 15.055 4.916 2.431 1.00 0.00 C ATOM 547 C LYS A 32 16.202 4.767 3.426 1.00 0.00 C ATOM 548 O LYS A 32 17.109 5.599 3.470 1.00 0.00 O ATOM 549 CB LYS A 32 14.021 5.905 2.972 1.00 0.00 C ATOM 550 CG LYS A 32 14.541 7.329 3.082 1.00 0.00 C ATOM 551 CD LYS A 32 13.757 8.278 2.190 1.00 0.00 C ATOM 552 CE LYS A 32 14.441 8.471 0.845 1.00 0.00 C ATOM 553 NZ LYS A 32 13.726 9.465 -0.003 1.00 0.00 N ATOM 0 H LYS A 32 13.584 3.445 2.700 1.00 0.00 H new ATOM 0 HA LYS A 32 15.459 5.299 1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.146 5.896 2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.690 5.571 3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.475 7.663 4.118 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.595 7.355 2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.752 7.887 2.035 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.651 9.242 2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.468 8.801 1.004 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.490 7.516 0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.223 9.568 -0.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.754 9.138 -0.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.701 10.383 0.485 1.00 0.00 H new ATOM 567 N LYS A 33 16.155 3.707 4.227 1.00 0.00 N ATOM 568 CA LYS A 33 17.189 3.459 5.222 1.00 0.00 C ATOM 569 C LYS A 33 18.383 2.732 4.614 1.00 0.00 C ATOM 570 O LYS A 33 19.521 2.931 5.040 1.00 0.00 O ATOM 571 CB LYS A 33 16.625 2.647 6.388 1.00 0.00 C ATOM 572 CG LYS A 33 17.658 2.312 7.451 1.00 0.00 C ATOM 573 CD LYS A 33 17.020 1.648 8.661 1.00 0.00 C ATOM 574 CE LYS A 33 17.949 1.678 9.864 1.00 0.00 C ATOM 575 NZ LYS A 33 17.673 0.558 10.806 1.00 0.00 N ATOM 0 H LYS A 33 15.413 3.008 4.206 1.00 0.00 H new ATOM 0 HA LYS A 33 17.530 4.426 5.591 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.810 3.206 6.848 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.199 1.721 6.002 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.414 1.650 7.029 1.00 0.00 H new ATOM 0 HG3 LYS A 33 18.169 3.223 7.762 1.00 0.00 H new ATOM 0 HD2 LYS A 33 16.087 2.156 8.907 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.767 0.615 8.420 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.984 1.621 9.525 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.836 2.628 10.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.327 0.614 11.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.694 0.626 11.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.805 -0.349 10.315 1.00 0.00 H new ATOM 885 N SER B 11 16.460 -2.633 -4.178 1.00 0.00 N ATOM 886 CA SER B 11 15.854 -2.486 -5.493 1.00 0.00 C ATOM 887 C SER B 11 14.404 -2.950 -5.440 1.00 0.00 C ATOM 888 O SER B 11 13.505 -2.297 -5.979 1.00 0.00 O ATOM 889 CB SER B 11 16.629 -3.294 -6.535 1.00 0.00 C ATOM 890 OG SER B 11 17.108 -2.459 -7.575 1.00 0.00 O ATOM 0 HA SER B 11 15.886 -1.436 -5.782 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.467 -3.801 -6.057 1.00 0.00 H new ATOM 0 HB3 SER B 11 15.985 -4.067 -6.953 1.00 0.00 H new ATOM 0 HG SER B 11 17.601 -2.999 -8.227 1.00 0.00 H new ATOM 896 N HIS B 12 14.180 -4.074 -4.764 1.00 0.00 N ATOM 897 CA HIS B 12 12.839 -4.616 -4.620 1.00 0.00 C ATOM 898 C HIS B 12 12.005 -3.689 -3.729 1.00 0.00 C ATOM 899 O HIS B 12 10.827 -3.454 -3.995 1.00 0.00 O ATOM 900 CB HIS B 12 12.917 -6.061 -4.071 1.00 0.00 C ATOM 901 CG HIS B 12 11.959 -6.393 -2.962 1.00 0.00 C ATOM 902 ND1 HIS B 12 12.106 -6.310 -1.621 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 10.684 -6.871 -3.180 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 10.928 -6.735 -1.056 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 10.087 -7.067 -2.018 1.00 0.00 N flip ATOM 0 H HIS B 12 14.910 -4.623 -4.310 1.00 0.00 H new ATOM 0 HA HIS B 12 12.343 -4.667 -5.589 1.00 0.00 H new ATOM 0 HB2 HIS B 12 12.742 -6.752 -4.895 1.00 0.00 H new ATOM 0 HB3 HIS B 12 13.931 -6.240 -3.715 1.00 0.00 H new ATOM 0 HD2 HIS B 12 10.243 -7.056 -4.148 1.00 0.00 H new ATOM 0 HE1 HIS B 12 10.723 -6.789 0.003 1.00 0.00 H new ATOM 0 HE2 HIS B 12 9.138 -7.416 -1.886 1.00 0.00 H new ATOM 914 N HIS B 13 12.631 -3.156 -2.681 1.00 0.00 N ATOM 915 CA HIS B 13 11.944 -2.247 -1.770 1.00 0.00 C ATOM 916 C HIS B 13 11.485 -0.998 -2.510 1.00 0.00 C ATOM 917 O HIS B 13 10.522 -0.350 -2.109 1.00 0.00 O ATOM 918 CB HIS B 13 12.853 -1.838 -0.612 1.00 0.00 C ATOM 919 CG HIS B 13 13.413 -2.986 0.162 1.00 0.00 C ATOM 920 ND1 HIS B 13 12.757 -4.188 0.325 1.00 0.00 N ATOM 921 CD2 HIS B 13 14.579 -3.100 0.834 1.00 0.00 C ATOM 922 CE1 HIS B 13 13.498 -4.993 1.068 1.00 0.00 C ATOM 923 NE2 HIS B 13 14.609 -4.356 1.388 1.00 0.00 N ATOM 0 H HIS B 13 13.606 -3.337 -2.444 1.00 0.00 H new ATOM 0 HA HIS B 13 11.078 -2.774 -1.370 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.677 -1.243 -1.005 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.291 -1.196 0.067 1.00 0.00 H new ATOM 0 HD1 HIS B 13 11.844 -4.420 -0.066 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.345 -2.344 0.920 1.00 0.00 H new ATOM 0 HE1 HIS B 13 13.239 -5.999 1.362 1.00 0.00 H new ATOM 932 N ALA B 14 12.180 -0.668 -3.594 1.00 0.00 N ATOM 933 CA ALA B 14 11.837 0.499 -4.392 1.00 0.00 C ATOM 934 C ALA B 14 10.542 0.245 -5.141 1.00 0.00 C ATOM 935 O ALA B 14 9.584 1.008 -5.029 1.00 0.00 O ATOM 936 CB ALA B 14 12.961 0.836 -5.360 1.00 0.00 C ATOM 0 H ALA B 14 12.984 -1.194 -3.938 1.00 0.00 H new ATOM 0 HA ALA B 14 11.699 1.353 -3.729 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.685 1.712 -5.948 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.872 1.047 -4.800 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.132 -0.009 -6.027 1.00 0.00 H new ATOM 942 N LYS B 15 10.513 -0.852 -5.886 1.00 0.00 N ATOM 943 CA LYS B 15 9.320 -1.225 -6.629 1.00 0.00 C ATOM 944 C LYS B 15 8.211 -1.663 -5.669 1.00 0.00 C ATOM 945 O LYS B 15 7.060 -1.828 -6.075 1.00 0.00 O ATOM 946 CB LYS B 15 9.635 -2.349 -7.616 1.00 0.00 C ATOM 947 CG LYS B 15 10.728 -1.996 -8.612 1.00 0.00 C ATOM 948 CD LYS B 15 10.522 -2.705 -9.940 1.00 0.00 C ATOM 949 CE LYS B 15 10.136 -1.727 -11.039 1.00 0.00 C ATOM 950 NZ LYS B 15 11.330 -1.187 -11.745 1.00 0.00 N ATOM 0 H LYS B 15 11.298 -1.495 -5.991 1.00 0.00 H new ATOM 0 HA LYS B 15 8.977 -0.355 -7.189 1.00 0.00 H new ATOM 0 HB2 LYS B 15 9.935 -3.237 -7.059 1.00 0.00 H new ATOM 0 HB3 LYS B 15 8.727 -2.607 -8.162 1.00 0.00 H new ATOM 0 HG2 LYS B 15 10.741 -0.918 -8.772 1.00 0.00 H new ATOM 0 HG3 LYS B 15 11.699 -2.269 -8.200 1.00 0.00 H new ATOM 0 HD2 LYS B 15 11.437 -3.227 -10.221 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.743 -3.460 -9.834 1.00 0.00 H new ATOM 0 HE2 LYS B 15 9.485 -2.226 -11.757 1.00 0.00 H new ATOM 0 HE3 LYS B 15 9.565 -0.904 -10.609 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 11.025 -0.525 -12.486 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 11.940 -0.689 -11.065 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 11.861 -1.970 -12.177 1.00 0.00 H new ATOM 964 N GLU B 16 8.563 -1.850 -4.393 1.00 0.00 N ATOM 965 CA GLU B 16 7.595 -2.266 -3.388 1.00 0.00 C ATOM 966 C GLU B 16 6.863 -1.065 -2.798 1.00 0.00 C ATOM 967 O GLU B 16 5.667 -1.140 -2.526 1.00 0.00 O ATOM 968 CB GLU B 16 8.288 -3.055 -2.273 1.00 0.00 C ATOM 969 CG GLU B 16 8.416 -4.542 -2.565 1.00 0.00 C ATOM 970 CD GLU B 16 7.108 -5.169 -3.006 1.00 0.00 C ATOM 971 OE1 GLU B 16 6.044 -4.577 -2.731 1.00 0.00 O ATOM 972 OE2 GLU B 16 7.148 -6.253 -3.625 1.00 0.00 O ATOM 0 H GLU B 16 9.510 -1.719 -4.038 1.00 0.00 H new ATOM 0 HA GLU B 16 6.862 -2.908 -3.876 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.282 -2.639 -2.110 1.00 0.00 H new ATOM 0 HB3 GLU B 16 7.731 -2.922 -1.346 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.166 -4.692 -3.342 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.776 -5.053 -1.672 1.00 0.00 H new ATOM 979 N ILE B 17 7.576 0.044 -2.606 1.00 0.00 N ATOM 980 CA ILE B 17 6.963 1.250 -2.056 1.00 0.00 C ATOM 981 C ILE B 17 6.102 1.934 -3.115 1.00 0.00 C ATOM 982 O ILE B 17 5.070 2.530 -2.801 1.00 0.00 O ATOM 983 CB ILE B 17 8.029 2.239 -1.522 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.383 3.573 -1.121 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.122 2.454 -2.559 1.00 0.00 C ATOM 986 CD1 ILE B 17 8.378 4.631 -0.696 1.00 0.00 C ATOM 0 H ILE B 17 8.569 0.132 -2.821 1.00 0.00 H new ATOM 0 HA ILE B 17 6.335 0.949 -1.218 1.00 0.00 H new ATOM 0 HB ILE B 17 8.484 1.806 -0.631 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.802 3.951 -1.962 1.00 0.00 H new ATOM 0 HG13 ILE B 17 6.684 3.396 -0.304 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.863 3.151 -2.168 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.603 1.502 -2.783 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.684 2.863 -3.470 1.00 0.00 H new ATOM 0 HD11 ILE B 17 7.846 5.544 -0.428 1.00 0.00 H new ATOM 0 HD12 ILE B 17 8.943 4.274 0.165 1.00 0.00 H new ATOM 0 HD13 ILE B 17 9.063 4.838 -1.519 1.00 0.00 H new ATOM 998 N GLU B 18 6.525 1.833 -4.371 1.00 0.00 N ATOM 999 CA GLU B 18 5.785 2.434 -5.472 1.00 0.00 C ATOM 1000 C GLU B 18 4.566 1.589 -5.824 1.00 0.00 C ATOM 1001 O GLU B 18 3.486 2.119 -6.089 1.00 0.00 O ATOM 1002 CB GLU B 18 6.686 2.589 -6.698 1.00 0.00 C ATOM 1003 CG GLU B 18 7.623 3.784 -6.617 1.00 0.00 C ATOM 1004 CD GLU B 18 8.345 4.047 -7.924 1.00 0.00 C ATOM 1005 OE1 GLU B 18 7.782 3.722 -8.990 1.00 0.00 O ATOM 1006 OE2 GLU B 18 9.475 4.579 -7.881 1.00 0.00 O ATOM 0 H GLU B 18 7.374 1.342 -4.650 1.00 0.00 H new ATOM 0 HA GLU B 18 5.446 3.421 -5.157 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.277 1.682 -6.821 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.063 2.686 -7.587 1.00 0.00 H new ATOM 0 HG2 GLU B 18 7.053 4.670 -6.336 1.00 0.00 H new ATOM 0 HG3 GLU B 18 8.356 3.614 -5.829 1.00 0.00 H new ATOM 1013 N ARG B 19 4.743 0.271 -5.818 1.00 0.00 N ATOM 1014 CA ARG B 19 3.654 -0.643 -6.132 1.00 0.00 C ATOM 1015 C ARG B 19 2.661 -0.712 -4.979 1.00 0.00 C ATOM 1016 O ARG B 19 1.482 -1.007 -5.178 1.00 0.00 O ATOM 1017 CB ARG B 19 4.200 -2.040 -6.438 1.00 0.00 C ATOM 1018 CG ARG B 19 3.221 -2.924 -7.192 1.00 0.00 C ATOM 1019 CD ARG B 19 3.807 -4.303 -7.457 1.00 0.00 C ATOM 1020 NE ARG B 19 3.460 -5.256 -6.407 1.00 0.00 N ATOM 1021 CZ ARG B 19 2.214 -5.638 -6.143 1.00 0.00 C ATOM 1022 NH1 ARG B 19 1.204 -5.151 -6.850 1.00 0.00 N ATOM 1023 NH2 ARG B 19 1.978 -6.511 -5.172 1.00 0.00 N ATOM 0 H ARG B 19 5.629 -0.185 -5.599 1.00 0.00 H new ATOM 0 HA ARG B 19 3.137 -0.266 -7.014 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.114 -1.943 -7.023 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.471 -2.528 -5.502 1.00 0.00 H new ATOM 0 HG2 ARG B 19 2.300 -3.023 -6.617 1.00 0.00 H new ATOM 0 HG3 ARG B 19 2.956 -2.452 -8.138 1.00 0.00 H new ATOM 0 HD2 ARG B 19 3.445 -4.673 -8.416 1.00 0.00 H new ATOM 0 HD3 ARG B 19 4.892 -4.227 -7.534 1.00 0.00 H new ATOM 0 HE ARG B 19 4.215 -5.650 -5.845 1.00 0.00 H new ATOM 0 HH11 ARG B 19 1.382 -4.481 -7.599 1.00 0.00 H new ATOM 0 HH12 ARG B 19 0.249 -5.446 -6.645 1.00 0.00 H new ATOM 0 HH21 ARG B 19 2.753 -6.890 -4.627 1.00 0.00 H new ATOM 0 HH22 ARG B 19 1.022 -6.803 -4.970 1.00 0.00 H new ATOM 1037 N LEU B 20 3.140 -0.427 -3.772 1.00 0.00 N ATOM 1038 CA LEU B 20 2.288 -0.447 -2.594 1.00 0.00 C ATOM 1039 C LEU B 20 1.380 0.775 -2.583 1.00 0.00 C ATOM 1040 O LEU B 20 0.207 0.685 -2.226 1.00 0.00 O ATOM 1041 CB LEU B 20 3.131 -0.487 -1.318 1.00 0.00 C ATOM 1042 CG LEU B 20 3.364 -1.884 -0.733 1.00 0.00 C ATOM 1043 CD1 LEU B 20 2.138 -2.351 0.034 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.716 -2.875 -1.832 1.00 0.00 C ATOM 0 H LEU B 20 4.112 -0.180 -3.587 1.00 0.00 H new ATOM 0 HA LEU B 20 1.673 -1.346 -2.629 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.099 -0.032 -1.527 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.646 0.130 -0.562 1.00 0.00 H new ATOM 0 HG LEU B 20 4.204 -1.830 -0.041 1.00 0.00 H new ATOM 0 HD11 LEU B 20 2.321 -3.345 0.443 1.00 0.00 H new ATOM 0 HD12 LEU B 20 1.932 -1.656 0.848 1.00 0.00 H new ATOM 0 HD13 LEU B 20 1.280 -2.387 -0.638 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.877 -3.861 -1.395 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.899 -2.926 -2.551 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.625 -2.549 -2.338 1.00 0.00 H new ATOM 1056 N GLN B 21 1.931 1.917 -2.987 1.00 0.00 N ATOM 1057 CA GLN B 21 1.165 3.156 -3.035 1.00 0.00 C ATOM 1058 C GLN B 21 0.027 3.038 -4.042 1.00 0.00 C ATOM 1059 O GLN B 21 -1.119 3.383 -3.745 1.00 0.00 O ATOM 1060 CB GLN B 21 2.075 4.329 -3.406 1.00 0.00 C ATOM 1061 CG GLN B 21 2.531 5.147 -2.209 1.00 0.00 C ATOM 1062 CD GLN B 21 3.229 6.431 -2.614 1.00 0.00 C ATOM 1063 OE1 GLN B 21 4.381 6.666 -2.249 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.532 7.270 -3.371 1.00 0.00 N ATOM 0 H GLN B 21 2.902 2.008 -3.285 1.00 0.00 H new ATOM 0 HA GLN B 21 0.741 3.339 -2.048 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.951 3.947 -3.929 1.00 0.00 H new ATOM 0 HB3 GLN B 21 1.547 4.981 -4.102 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.668 5.387 -1.587 1.00 0.00 H new ATOM 0 HG3 GLN B 21 3.206 4.547 -1.599 1.00 0.00 H new ATOM 0 HE21 GLN B 21 1.580 7.034 -3.650 1.00 0.00 H new ATOM 0 HE22 GLN B 21 2.949 8.150 -3.674 1.00 0.00 H new ATOM 1073 N LYS B 22 0.347 2.540 -5.233 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.652 2.370 -6.280 1.00 0.00 C ATOM 1075 C LYS B 22 -1.697 1.343 -5.859 1.00 0.00 C ATOM 1076 O LYS B 22 -2.861 1.427 -6.249 1.00 0.00 O ATOM 1077 CB LYS B 22 0.016 1.933 -7.586 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.719 2.402 -8.831 1.00 0.00 C ATOM 1079 CD LYS B 22 -1.511 1.272 -9.468 1.00 0.00 C ATOM 1080 CE LYS B 22 -0.606 0.313 -10.224 1.00 0.00 C ATOM 1081 NZ LYS B 22 -0.960 -1.109 -9.964 1.00 0.00 N ATOM 0 H LYS B 22 1.288 2.248 -5.495 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.148 3.327 -6.441 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.036 2.318 -7.609 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.085 0.845 -7.603 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.393 3.219 -8.571 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.002 2.797 -9.551 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -2.055 0.728 -8.696 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -2.254 1.686 -10.150 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -0.676 0.515 -11.293 1.00 0.00 H new ATOM 0 HE3 LYS B 22 0.430 0.488 -9.934 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -0.319 -1.730 -10.498 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -0.868 -1.309 -8.948 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -1.940 -1.283 -10.264 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.269 0.374 -5.056 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.163 -0.672 -4.576 1.00 0.00 C ATOM 1097 C GLU B 23 -3.196 -0.102 -3.609 1.00 0.00 C ATOM 1098 O GLU B 23 -4.357 -0.515 -3.611 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.364 -1.782 -3.891 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.606 -3.160 -4.483 1.00 0.00 C ATOM 1101 CD GLU B 23 -0.343 -3.996 -4.546 1.00 0.00 C ATOM 1102 OE1 GLU B 23 0.690 -3.478 -5.020 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -0.387 -5.170 -4.123 1.00 0.00 O ATOM 0 H GLU B 23 -0.308 0.292 -4.724 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.687 -1.090 -5.436 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.302 -1.548 -3.959 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.619 -1.801 -2.831 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.354 -3.682 -3.886 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.017 -3.053 -5.487 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.772 0.854 -2.787 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.675 1.475 -1.825 1.00 0.00 C ATOM 1112 C ILE B 24 -4.767 2.254 -2.561 1.00 0.00 C ATOM 1113 O ILE B 24 -5.939 2.209 -2.188 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.922 2.392 -0.801 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.899 3.865 -1.236 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.500 1.900 -0.573 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.183 4.598 -0.912 1.00 0.00 C ATOM 0 H ILE B 24 -1.817 1.213 -2.768 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.136 0.677 -1.243 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.479 2.332 0.134 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -2.066 4.370 -0.747 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.718 3.918 -2.310 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.999 2.553 0.141 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.525 0.884 -0.180 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.956 1.910 -1.517 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -4.105 5.633 -1.244 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -5.016 4.115 -1.423 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.354 4.574 0.164 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.363 2.963 -3.613 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.295 3.749 -4.411 1.00 0.00 C ATOM 1131 C GLU B 25 -6.392 2.858 -4.984 1.00 0.00 C ATOM 1132 O GLU B 25 -7.571 3.212 -4.954 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.555 4.461 -5.545 1.00 0.00 C ATOM 1134 CG GLU B 25 -5.338 5.614 -6.152 1.00 0.00 C ATOM 1135 CD GLU B 25 -4.858 6.966 -5.663 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -4.659 7.119 -4.440 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -4.681 7.872 -6.505 1.00 0.00 O ATOM 0 H GLU B 25 -3.395 3.008 -3.931 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.754 4.497 -3.764 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.604 4.837 -5.167 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.324 3.738 -6.327 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.254 5.574 -7.238 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -6.394 5.498 -5.910 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.998 1.697 -5.497 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.955 0.757 -6.065 1.00 0.00 C ATOM 1146 C ARG B 26 -8.030 0.417 -5.041 1.00 0.00 C ATOM 1147 O ARG B 26 -9.227 0.497 -5.326 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.244 -0.518 -6.522 1.00 0.00 C ATOM 1149 CG ARG B 26 -5.871 -0.511 -7.996 1.00 0.00 C ATOM 1150 CD ARG B 26 -6.724 -1.487 -8.791 1.00 0.00 C ATOM 1151 NE ARG B 26 -8.102 -1.022 -8.928 1.00 0.00 N ATOM 1152 CZ ARG B 26 -9.107 -1.803 -9.308 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -8.887 -3.080 -9.589 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -10.333 -1.309 -9.407 1.00 0.00 N ATOM 0 H ARG B 26 -5.027 1.386 -5.531 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.426 1.223 -6.930 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.340 -0.653 -5.928 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.888 -1.375 -6.323 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -5.995 0.494 -8.399 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -4.818 -0.772 -8.107 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.288 -1.627 -9.780 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -6.717 -2.460 -8.299 1.00 0.00 H new ATOM 0 HE ARG B 26 -8.304 -0.044 -8.720 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -7.945 -3.464 -9.513 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -9.660 -3.678 -9.881 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -10.506 -0.327 -9.191 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -11.103 -1.911 -9.699 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.595 0.053 -3.840 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.519 -0.284 -2.767 1.00 0.00 C ATOM 1170 C HIS B 27 -9.366 0.929 -2.398 1.00 0.00 C ATOM 1171 O HIS B 27 -10.478 0.790 -1.890 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.754 -0.782 -1.540 1.00 0.00 C ATOM 1173 CG HIS B 27 -7.401 -2.236 -1.605 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -8.313 -3.244 -1.371 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -6.226 -2.851 -1.880 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -7.714 -4.415 -1.499 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -6.449 -4.203 -1.808 1.00 0.00 N ATOM 0 H HIS B 27 -6.609 -0.016 -3.586 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.177 -1.080 -3.116 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.840 -0.199 -1.431 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.355 -0.602 -0.649 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -5.289 -2.368 -2.113 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -8.180 -5.381 -1.372 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -5.749 -4.928 -1.968 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.830 2.120 -2.659 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.532 3.361 -2.357 1.00 0.00 C ATOM 1188 C LYS B 28 -10.661 3.603 -3.351 1.00 0.00 C ATOM 1189 O LYS B 28 -11.656 4.250 -3.028 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.558 4.540 -2.377 1.00 0.00 C ATOM 1191 CG LYS B 28 -9.214 5.877 -2.074 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.261 7.034 -2.326 1.00 0.00 C ATOM 1193 CE LYS B 28 -8.672 7.838 -3.550 1.00 0.00 C ATOM 1194 NZ LYS B 28 -7.882 9.093 -3.680 1.00 0.00 N ATOM 0 H LYS B 28 -7.910 2.249 -3.080 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.963 3.272 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.767 4.360 -1.649 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.083 4.592 -3.357 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.104 5.996 -2.692 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -9.543 5.895 -1.035 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.239 7.685 -1.452 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.250 6.651 -2.464 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -8.539 7.231 -4.445 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -9.732 8.081 -3.485 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -8.192 9.612 -4.526 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -8.029 9.685 -2.837 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -6.872 8.860 -3.768 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.500 3.081 -4.562 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.510 3.242 -5.599 1.00 0.00 C ATOM 1210 C GLN B 29 -12.686 2.306 -5.352 1.00 0.00 C ATOM 1211 O GLN B 29 -13.838 2.659 -5.610 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.906 2.971 -6.979 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.762 3.481 -8.127 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.186 4.725 -8.775 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.562 4.656 -9.833 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.394 5.873 -8.140 1.00 0.00 N ATOM 0 H GLN B 29 -9.681 2.544 -4.848 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.870 4.270 -5.568 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.923 3.438 -7.034 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.756 1.898 -7.097 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.861 2.697 -8.878 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.765 3.698 -7.759 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -11.917 5.884 -7.265 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -11.030 6.744 -8.528 1.00 0.00 H new ATOM 1225 N SER B 30 -12.389 1.114 -4.847 1.00 0.00 N ATOM 1226 CA SER B 30 -13.426 0.128 -4.562 1.00 0.00 C ATOM 1227 C SER B 30 -14.238 0.531 -3.333 1.00 0.00 C ATOM 1228 O SER B 30 -15.459 0.379 -3.307 1.00 0.00 O ATOM 1229 CB SER B 30 -12.802 -1.251 -4.344 1.00 0.00 C ATOM 1230 OG SER B 30 -13.745 -2.159 -3.801 1.00 0.00 O ATOM 0 H SER B 30 -11.442 0.807 -4.627 1.00 0.00 H new ATOM 0 HA SER B 30 -14.096 0.085 -5.420 1.00 0.00 H new ATOM 0 HB2 SER B 30 -12.425 -1.637 -5.291 1.00 0.00 H new ATOM 0 HB3 SER B 30 -11.948 -1.165 -3.673 1.00 0.00 H new ATOM 0 HG SER B 30 -13.321 -3.033 -3.672 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.549 1.041 -2.317 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.203 1.463 -1.083 1.00 0.00 C ATOM 1238 C ILE B 31 -14.947 2.781 -1.273 1.00 0.00 C ATOM 1239 O ILE B 31 -15.970 3.024 -0.632 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.172 1.602 0.060 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.813 2.146 1.337 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.024 2.502 -0.368 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.584 1.109 2.115 1.00 0.00 C ATOM 0 H ILE B 31 -12.537 1.172 -2.324 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.929 0.695 -0.816 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.787 0.605 0.276 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -13.034 2.562 1.976 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.483 2.965 1.077 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.307 2.590 0.448 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.531 2.073 -1.240 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.410 3.490 -0.619 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.011 1.567 3.008 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.386 0.710 1.494 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.914 0.300 2.407 1.00 0.00 H new