USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=8 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 27 HIS :FLIP no HD1:sc= -2.67 F(o=-10!,f=-9.1) USER MOD Set 1.2: B 12 HIS :FLIP no HE2:sc= -3.61 F(o=-10!,f=-9.1) USER MOD Set 1.3: B 13 HIS : no HD1:sc= -2.81 K(o=-9.1,f=-12!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= 0 X(o=-2.8,f=-2.9) USER MOD Set 2.2: B 27 HIS :FLIP no HD1:sc= -2.85 F(o=-4.2!,f=-2.8) USER MOD Single : A 15 LYS NZ :NH3+ -125:sc= -1.03 (180deg=-2.44!) USER MOD Single : A 21 GLN : amide:sc= -0.29 X(o=-0.29,f=-0.0077) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 30 SER OG : rot 180:sc=-0.00607 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 -32:sc= 0.263 USER MOD Single : B 15 LYS NZ :NH3+ -124:sc= -1.07 (180deg=-2.65!) USER MOD Single : B 21 GLN : amide:sc= -0.45 X(o=-0.45,f=-0.17) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 SER OG : rot 180:sc= -0.0353 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.566 -3.681 2.485 1.00 0.00 N ATOM 205 CA HIS A 13 -12.640 -3.022 1.577 1.00 0.00 C ATOM 206 C HIS A 13 -11.865 -1.944 2.315 1.00 0.00 C ATOM 207 O HIS A 13 -10.750 -1.606 1.937 1.00 0.00 O ATOM 208 CB HIS A 13 -13.376 -2.387 0.405 1.00 0.00 C ATOM 209 CG HIS A 13 -14.049 -3.359 -0.500 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.602 -4.644 -0.715 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.152 -3.210 -1.254 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.411 -5.247 -1.570 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.361 -4.397 -1.912 1.00 0.00 N ATOM 0 HA HIS A 13 -11.955 -3.779 1.195 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.123 -1.694 0.793 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.667 -1.798 -0.177 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.761 -2.321 -1.328 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.311 -6.261 -1.927 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.125 -4.590 -2.559 1.00 0.00 H new ATOM 222 N ALA A 14 -12.470 -1.401 3.369 1.00 0.00 N ATOM 223 CA ALA A 14 -11.833 -0.355 4.157 1.00 0.00 C ATOM 224 C ALA A 14 -10.608 -0.897 4.882 1.00 0.00 C ATOM 225 O ALA A 14 -9.524 -0.318 4.805 1.00 0.00 O ATOM 226 CB ALA A 14 -12.820 0.238 5.150 1.00 0.00 C ATOM 0 H ALA A 14 -13.399 -1.669 3.695 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.507 0.434 3.479 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.328 1.018 5.731 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.666 0.666 4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.175 -0.544 5.821 1.00 0.00 H new ATOM 232 N LYS A 15 -10.782 -2.016 5.579 1.00 0.00 N ATOM 233 CA LYS A 15 -9.677 -2.631 6.303 1.00 0.00 C ATOM 234 C LYS A 15 -8.609 -3.115 5.327 1.00 0.00 C ATOM 235 O LYS A 15 -7.427 -3.193 5.667 1.00 0.00 O ATOM 236 CB LYS A 15 -10.181 -3.800 7.152 1.00 0.00 C ATOM 237 CG LYS A 15 -11.061 -4.775 6.386 1.00 0.00 C ATOM 238 CD LYS A 15 -11.317 -6.042 7.187 1.00 0.00 C ATOM 239 CE LYS A 15 -10.016 -6.690 7.634 1.00 0.00 C ATOM 240 NZ LYS A 15 -9.575 -6.190 8.965 1.00 0.00 N ATOM 0 H LYS A 15 -11.670 -2.511 5.657 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.237 -1.883 6.963 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.325 -4.339 7.558 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.742 -3.407 8.000 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -12.011 -4.298 6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.584 -5.031 5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.926 -5.805 8.060 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.887 -6.747 6.582 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.145 -7.771 7.677 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.239 -6.491 6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.605 -5.821 8.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.212 -5.431 9.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.599 -6.969 9.654 1.00 0.00 H new ATOM 254 N GLU A 16 -9.038 -3.438 4.111 1.00 0.00 N ATOM 255 CA GLU A 16 -8.129 -3.917 3.080 1.00 0.00 C ATOM 256 C GLU A 16 -7.213 -2.801 2.587 1.00 0.00 C ATOM 257 O GLU A 16 -6.021 -3.020 2.372 1.00 0.00 O ATOM 258 CB GLU A 16 -8.919 -4.498 1.906 1.00 0.00 C ATOM 259 CG GLU A 16 -9.239 -5.976 2.061 1.00 0.00 C ATOM 260 CD GLU A 16 -9.757 -6.318 3.445 1.00 0.00 C ATOM 261 OE1 GLU A 16 -8.997 -6.151 4.421 1.00 0.00 O ATOM 262 OE2 GLU A 16 -10.923 -6.755 3.551 1.00 0.00 O ATOM 0 H GLU A 16 -10.013 -3.376 3.817 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.509 -4.698 3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.850 -3.943 1.795 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.350 -4.352 0.988 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.983 -6.263 1.317 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.342 -6.561 1.858 1.00 0.00 H new ATOM 269 N ILE A 17 -7.768 -1.604 2.403 1.00 0.00 N ATOM 270 CA ILE A 17 -6.981 -0.474 1.930 1.00 0.00 C ATOM 271 C ILE A 17 -5.957 -0.047 2.988 1.00 0.00 C ATOM 272 O ILE A 17 -4.835 0.334 2.666 1.00 0.00 O ATOM 273 CB ILE A 17 -7.886 0.720 1.515 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.272 1.595 2.717 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.142 0.214 0.822 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.357 2.784 2.917 1.00 0.00 C ATOM 0 H ILE A 17 -8.752 -1.396 2.574 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.440 -0.796 1.040 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.311 1.337 0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.294 1.951 2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.263 0.984 3.619 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.766 1.061 0.537 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.864 -0.348 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.697 -0.433 1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.689 3.357 3.783 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.338 2.435 3.082 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.385 3.418 2.030 1.00 0.00 H new ATOM 288 N GLU A 18 -6.351 -0.127 4.252 1.00 0.00 N ATOM 289 CA GLU A 18 -5.461 0.242 5.346 1.00 0.00 C ATOM 290 C GLU A 18 -4.332 -0.774 5.484 1.00 0.00 C ATOM 291 O GLU A 18 -3.233 -0.442 5.930 1.00 0.00 O ATOM 292 CB GLU A 18 -6.242 0.339 6.657 1.00 0.00 C ATOM 293 CG GLU A 18 -7.148 1.557 6.736 1.00 0.00 C ATOM 294 CD GLU A 18 -6.382 2.837 7.007 1.00 0.00 C ATOM 295 OE1 GLU A 18 -5.691 3.322 6.087 1.00 0.00 O ATOM 296 OE2 GLU A 18 -6.473 3.354 8.140 1.00 0.00 O ATOM 0 H GLU A 18 -7.276 -0.442 4.545 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.027 1.216 5.121 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.845 -0.561 6.778 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.538 0.365 7.489 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.697 1.658 5.800 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.886 1.406 7.524 1.00 0.00 H new ATOM 303 N ARG A 19 -4.614 -2.016 5.101 1.00 0.00 N ATOM 304 CA ARG A 19 -3.628 -3.087 5.186 1.00 0.00 C ATOM 305 C ARG A 19 -2.525 -2.920 4.141 1.00 0.00 C ATOM 306 O ARG A 19 -1.344 -3.111 4.439 1.00 0.00 O ATOM 307 CB ARG A 19 -4.307 -4.446 5.009 1.00 0.00 C ATOM 308 CG ARG A 19 -3.910 -5.466 6.064 1.00 0.00 C ATOM 309 CD ARG A 19 -4.623 -5.210 7.382 1.00 0.00 C ATOM 310 NE ARG A 19 -5.170 -6.436 7.953 1.00 0.00 N ATOM 311 CZ ARG A 19 -5.615 -6.532 9.202 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.577 -5.477 10.004 1.00 0.00 N ATOM 313 NH2 ARG A 19 -6.100 -7.683 9.649 1.00 0.00 N ATOM 0 H ARG A 19 -5.518 -2.305 4.728 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.169 -3.035 6.173 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.388 -4.309 5.036 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.061 -4.840 4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.147 -6.469 5.709 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.832 -5.430 6.219 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.927 -4.759 8.089 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.428 -4.492 7.226 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.213 -7.266 7.361 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.206 -4.590 9.663 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.919 -5.552 10.962 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.132 -8.496 9.034 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.441 -7.755 10.608 1.00 0.00 H new ATOM 327 N LEU A 20 -2.908 -2.567 2.916 1.00 0.00 N ATOM 328 CA LEU A 20 -1.939 -2.387 1.848 1.00 0.00 C ATOM 329 C LEU A 20 -1.153 -1.099 2.051 1.00 0.00 C ATOM 330 O LEU A 20 0.001 -0.995 1.638 1.00 0.00 O ATOM 331 CB LEU A 20 -2.641 -2.377 0.488 1.00 0.00 C ATOM 332 CG LEU A 20 -3.056 -3.752 -0.039 1.00 0.00 C ATOM 333 CD1 LEU A 20 -1.892 -4.728 0.040 1.00 0.00 C ATOM 334 CD2 LEU A 20 -4.252 -4.281 0.738 1.00 0.00 C ATOM 0 H LEU A 20 -3.877 -2.402 2.643 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.240 -3.223 1.871 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.529 -1.750 0.560 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.979 -1.910 -0.242 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.345 -3.647 -1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.206 -5.700 -0.339 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.063 -4.355 -0.561 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.572 -4.829 1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.534 -5.260 0.350 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.990 -4.370 1.792 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.090 -3.593 0.629 1.00 0.00 H new ATOM 346 N GLN A 21 -1.781 -0.122 2.701 1.00 0.00 N ATOM 347 CA GLN A 21 -1.132 1.156 2.972 1.00 0.00 C ATOM 348 C GLN A 21 -0.121 1.011 4.101 1.00 0.00 C ATOM 349 O GLN A 21 0.867 1.744 4.165 1.00 0.00 O ATOM 350 CB GLN A 21 -2.170 2.221 3.332 1.00 0.00 C ATOM 351 CG GLN A 21 -2.005 3.516 2.552 1.00 0.00 C ATOM 352 CD GLN A 21 -3.234 4.401 2.623 1.00 0.00 C ATOM 353 OE1 GLN A 21 -3.586 5.073 1.654 1.00 0.00 O ATOM 354 NE2 GLN A 21 -3.894 4.405 3.775 1.00 0.00 N ATOM 0 H GLN A 21 -2.737 -0.192 3.049 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.608 1.470 2.069 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.168 1.821 3.150 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.103 2.437 4.398 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.146 4.063 2.940 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.790 3.283 1.509 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.566 3.832 4.553 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.729 4.981 3.882 1.00 0.00 H new ATOM 363 N LYS A 22 -0.369 0.055 4.987 1.00 0.00 N ATOM 364 CA LYS A 22 0.527 -0.193 6.106 1.00 0.00 C ATOM 365 C LYS A 22 1.752 -0.964 5.632 1.00 0.00 C ATOM 366 O LYS A 22 2.852 -0.791 6.158 1.00 0.00 O ATOM 367 CB LYS A 22 -0.193 -0.969 7.210 1.00 0.00 C ATOM 368 CG LYS A 22 -0.392 -0.167 8.486 1.00 0.00 C ATOM 369 CD LYS A 22 -1.803 0.391 8.579 1.00 0.00 C ATOM 370 CE LYS A 22 -1.873 1.819 8.066 1.00 0.00 C ATOM 371 NZ LYS A 22 -1.521 2.808 9.122 1.00 0.00 N ATOM 0 H LYS A 22 -1.182 -0.560 4.952 1.00 0.00 H new ATOM 0 HA LYS A 22 0.848 0.766 6.514 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.165 -1.294 6.840 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.377 -1.869 7.441 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.193 -0.801 9.350 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.327 0.652 8.518 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.482 -0.237 8.003 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.140 0.359 9.615 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.195 1.934 7.221 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.879 2.023 7.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.581 3.770 8.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.184 2.716 9.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.552 2.630 9.455 1.00 0.00 H new ATOM 385 N GLU A 23 1.553 -1.811 4.625 1.00 0.00 N ATOM 386 CA GLU A 23 2.644 -2.602 4.069 1.00 0.00 C ATOM 387 C GLU A 23 3.596 -1.717 3.272 1.00 0.00 C ATOM 388 O GLU A 23 4.811 -1.802 3.432 1.00 0.00 O ATOM 389 CB GLU A 23 2.094 -3.720 3.181 1.00 0.00 C ATOM 390 CG GLU A 23 1.083 -4.611 3.882 1.00 0.00 C ATOM 391 CD GLU A 23 1.701 -5.893 4.407 1.00 0.00 C ATOM 392 OE1 GLU A 23 2.389 -5.837 5.448 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.497 -6.952 3.778 1.00 0.00 O ATOM 0 H GLU A 23 0.649 -1.966 4.179 1.00 0.00 H new ATOM 0 HA GLU A 23 3.197 -3.051 4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.627 -3.277 2.301 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.923 -4.333 2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.634 -4.063 4.710 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.279 -4.857 3.189 1.00 0.00 H new ATOM 400 N ILE A 24 3.036 -0.859 2.423 1.00 0.00 N ATOM 401 CA ILE A 24 3.843 0.052 1.614 1.00 0.00 C ATOM 402 C ILE A 24 4.616 1.012 2.520 1.00 0.00 C ATOM 403 O ILE A 24 5.763 1.360 2.241 1.00 0.00 O ATOM 404 CB ILE A 24 2.961 0.840 0.599 1.00 0.00 C ATOM 405 CG1 ILE A 24 3.687 2.057 0.005 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.667 1.291 1.248 1.00 0.00 C ATOM 407 CD1 ILE A 24 5.144 1.827 -0.298 1.00 0.00 C ATOM 0 H ILE A 24 2.030 -0.775 2.277 1.00 0.00 H new ATOM 0 HA ILE A 24 4.555 -0.540 1.039 1.00 0.00 H new ATOM 0 HB ILE A 24 2.743 0.152 -0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.180 2.354 -0.913 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.601 2.891 0.701 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.067 1.839 0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.111 0.420 1.595 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.891 1.939 2.095 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.577 2.737 -0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.669 1.561 0.620 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.242 1.016 -1.020 1.00 0.00 H new ATOM 419 N GLU A 25 3.985 1.426 3.614 1.00 0.00 N ATOM 420 CA GLU A 25 4.620 2.338 4.561 1.00 0.00 C ATOM 421 C GLU A 25 5.865 1.710 5.188 1.00 0.00 C ATOM 422 O GLU A 25 6.921 2.342 5.261 1.00 0.00 O ATOM 423 CB GLU A 25 3.630 2.733 5.656 1.00 0.00 C ATOM 424 CG GLU A 25 4.103 3.896 6.513 1.00 0.00 C ATOM 425 CD GLU A 25 2.955 4.708 7.080 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.000 4.099 7.606 1.00 0.00 O ATOM 427 OE2 GLU A 25 3.010 5.953 6.995 1.00 0.00 O ATOM 0 H GLU A 25 3.037 1.146 3.867 1.00 0.00 H new ATOM 0 HA GLU A 25 4.928 3.229 4.013 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.678 2.996 5.196 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.447 1.871 6.297 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.712 3.514 7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.743 4.546 5.916 1.00 0.00 H new ATOM 434 N ARG A 26 5.735 0.468 5.649 1.00 0.00 N ATOM 435 CA ARG A 26 6.852 -0.234 6.279 1.00 0.00 C ATOM 436 C ARG A 26 7.986 -0.481 5.289 1.00 0.00 C ATOM 437 O ARG A 26 9.166 -0.409 5.646 1.00 0.00 O ATOM 438 CB ARG A 26 6.375 -1.564 6.866 1.00 0.00 C ATOM 439 CG ARG A 26 7.487 -2.379 7.506 1.00 0.00 C ATOM 440 CD ARG A 26 7.614 -2.077 8.991 1.00 0.00 C ATOM 441 NE ARG A 26 7.879 -3.281 9.773 1.00 0.00 N ATOM 442 CZ ARG A 26 7.694 -3.361 11.087 1.00 0.00 C ATOM 443 NH1 ARG A 26 7.244 -2.311 11.760 1.00 0.00 N ATOM 444 NH2 ARG A 26 7.958 -4.491 11.728 1.00 0.00 N ATOM 0 H ARG A 26 4.871 -0.072 5.599 1.00 0.00 H new ATOM 0 HA ARG A 26 7.234 0.399 7.079 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.605 -1.367 7.612 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.911 -2.155 6.076 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.288 -3.441 7.365 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.432 -2.163 7.007 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.419 -1.359 9.147 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.696 -1.609 9.346 1.00 0.00 H new ATOM 0 HE ARG A 26 8.225 -4.107 9.284 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.039 -1.440 11.270 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.103 -2.374 12.768 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.304 -5.301 11.213 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.816 -4.551 12.736 1.00 0.00 H new ATOM 458 N HIS A 27 7.629 -0.768 4.043 1.00 0.00 N ATOM 459 CA HIS A 27 8.618 -1.023 3.012 1.00 0.00 C ATOM 460 C HIS A 27 9.283 0.274 2.571 1.00 0.00 C ATOM 461 O HIS A 27 10.394 0.262 2.044 1.00 0.00 O ATOM 462 CB HIS A 27 7.963 -1.720 1.818 1.00 0.00 C ATOM 463 CG HIS A 27 8.502 -3.093 1.559 1.00 0.00 C ATOM 464 ND1 HIS A 27 7.992 -4.314 1.847 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 9.710 -3.323 0.933 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 8.891 -5.247 1.395 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 9.918 -4.625 0.847 1.00 0.00 N flip ATOM 0 H HIS A 27 6.662 -0.829 3.726 1.00 0.00 H new ATOM 0 HA HIS A 27 9.387 -1.677 3.423 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.889 -1.786 1.991 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.105 -1.108 0.927 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.381 -2.558 0.570 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.777 -6.318 1.475 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.733 -5.073 0.428 1.00 0.00 H new ATOM 476 N LYS A 28 8.598 1.393 2.795 1.00 0.00 N ATOM 477 CA LYS A 28 9.131 2.696 2.426 1.00 0.00 C ATOM 478 C LYS A 28 10.191 3.139 3.425 1.00 0.00 C ATOM 479 O LYS A 28 11.153 3.820 3.067 1.00 0.00 O ATOM 480 CB LYS A 28 8.007 3.733 2.357 1.00 0.00 C ATOM 481 CG LYS A 28 8.446 5.068 1.780 1.00 0.00 C ATOM 482 CD LYS A 28 7.915 6.232 2.602 1.00 0.00 C ATOM 483 CE LYS A 28 6.471 6.551 2.248 1.00 0.00 C ATOM 484 NZ LYS A 28 5.857 7.497 3.219 1.00 0.00 N ATOM 0 H LYS A 28 7.675 1.421 3.229 1.00 0.00 H new ATOM 0 HA LYS A 28 9.591 2.613 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.193 3.335 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.609 3.893 3.359 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.535 5.111 1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.092 5.155 0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.986 5.992 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.535 7.112 2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.429 6.980 1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.891 5.628 2.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.873 7.689 2.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.874 7.077 4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.395 8.387 3.224 1.00 0.00 H new ATOM 498 N GLN A 29 10.012 2.742 4.680 1.00 0.00 N ATOM 499 CA GLN A 29 10.958 3.091 5.730 1.00 0.00 C ATOM 500 C GLN A 29 12.250 2.295 5.574 1.00 0.00 C ATOM 501 O GLN A 29 13.344 2.826 5.766 1.00 0.00 O ATOM 502 CB GLN A 29 10.345 2.831 7.108 1.00 0.00 C ATOM 503 CG GLN A 29 11.313 3.059 8.256 1.00 0.00 C ATOM 504 CD GLN A 29 11.312 1.918 9.256 1.00 0.00 C ATOM 505 OE1 GLN A 29 12.115 0.991 9.159 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.405 1.982 10.225 1.00 0.00 N ATOM 0 H GLN A 29 9.221 2.179 4.993 1.00 0.00 H new ATOM 0 HA GLN A 29 11.190 4.152 5.642 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.479 3.480 7.240 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.983 1.804 7.148 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.319 3.187 7.858 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.052 3.986 8.767 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.758 2.770 10.267 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.355 1.243 10.927 1.00 0.00 H new ATOM 515 N SER A 30 12.115 1.018 5.227 1.00 0.00 N ATOM 516 CA SER A 30 13.276 0.151 5.047 1.00 0.00 C ATOM 517 C SER A 30 14.062 0.530 3.792 1.00 0.00 C ATOM 518 O SER A 30 15.293 0.536 3.799 1.00 0.00 O ATOM 519 CB SER A 30 12.835 -1.312 4.962 1.00 0.00 C ATOM 520 OG SER A 30 12.048 -1.542 3.805 1.00 0.00 O ATOM 0 H SER A 30 11.217 0.562 5.065 1.00 0.00 H new ATOM 0 HA SER A 30 13.928 0.282 5.910 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.712 -1.959 4.943 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.264 -1.575 5.852 1.00 0.00 H new ATOM 0 HG SER A 30 11.780 -2.484 3.773 1.00 0.00 H new ATOM 526 N ILE A 31 13.344 0.845 2.719 1.00 0.00 N ATOM 527 CA ILE A 31 13.972 1.224 1.458 1.00 0.00 C ATOM 528 C ILE A 31 14.535 2.639 1.534 1.00 0.00 C ATOM 529 O ILE A 31 15.470 2.986 0.812 1.00 0.00 O ATOM 530 CB ILE A 31 12.964 1.140 0.298 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.607 1.541 -1.031 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.775 2.037 0.585 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.553 0.503 -1.587 1.00 0.00 C ATOM 0 H ILE A 31 12.324 0.845 2.697 1.00 0.00 H new ATOM 0 HA ILE A 31 14.788 0.525 1.275 1.00 0.00 H new ATOM 0 HB ILE A 31 12.632 0.105 0.213 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.821 1.731 -1.762 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.149 2.477 -0.894 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.064 1.974 -0.239 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.291 1.715 1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.114 3.067 0.694 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.969 0.858 -2.530 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.361 0.329 -0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.012 -0.428 -1.757 1.00 0.00 H new ATOM 545 N LYS A 32 13.961 3.450 2.418 1.00 0.00 N ATOM 546 CA LYS A 32 14.409 4.826 2.594 1.00 0.00 C ATOM 547 C LYS A 32 15.667 4.876 3.452 1.00 0.00 C ATOM 548 O LYS A 32 16.519 5.746 3.273 1.00 0.00 O ATOM 549 CB LYS A 32 13.303 5.666 3.236 1.00 0.00 C ATOM 550 CG LYS A 32 13.717 7.101 3.523 1.00 0.00 C ATOM 551 CD LYS A 32 12.508 8.005 3.698 1.00 0.00 C ATOM 552 CE LYS A 32 11.961 7.934 5.114 1.00 0.00 C ATOM 553 NZ LYS A 32 11.207 9.165 5.482 1.00 0.00 N ATOM 0 H LYS A 32 13.186 3.178 3.022 1.00 0.00 H new ATOM 0 HA LYS A 32 14.642 5.238 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.434 5.672 2.578 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.993 5.193 4.168 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.329 7.131 4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.335 7.473 2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.784 9.033 3.464 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.730 7.715 2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.307 7.067 5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.784 7.790 5.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.851 9.076 6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.837 9.990 5.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.406 9.289 4.830 1.00 0.00 H new ATOM 567 N LYS A 33 15.780 3.934 4.383 1.00 0.00 N ATOM 568 CA LYS A 33 16.937 3.867 5.266 1.00 0.00 C ATOM 569 C LYS A 33 18.152 3.326 4.520 1.00 0.00 C ATOM 570 O LYS A 33 19.280 3.761 4.750 1.00 0.00 O ATOM 571 CB LYS A 33 16.633 2.985 6.477 1.00 0.00 C ATOM 572 CG LYS A 33 16.009 3.741 7.639 1.00 0.00 C ATOM 573 CD LYS A 33 16.335 3.086 8.971 1.00 0.00 C ATOM 574 CE LYS A 33 16.054 4.022 10.135 1.00 0.00 C ATOM 575 NZ LYS A 33 17.086 3.904 11.203 1.00 0.00 N ATOM 0 H LYS A 33 15.084 3.207 4.545 1.00 0.00 H new ATOM 0 HA LYS A 33 17.161 4.876 5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.960 2.184 6.172 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.557 2.515 6.814 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.370 4.770 7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.928 3.783 7.508 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.746 2.176 9.084 1.00 0.00 H new ATOM 0 HD3 LYS A 33 17.384 2.790 8.985 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.020 5.050 9.774 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.072 3.798 10.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.859 4.558 11.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.101 2.929 11.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 18.020 4.142 10.811 1.00 0.00 H new ATOM 885 N SER B 11 16.794 -1.918 -4.836 1.00 0.00 N ATOM 886 CA SER B 11 16.014 -2.138 -6.044 1.00 0.00 C ATOM 887 C SER B 11 14.895 -3.127 -5.756 1.00 0.00 C ATOM 888 O SER B 11 13.813 -3.052 -6.340 1.00 0.00 O ATOM 889 CB SER B 11 16.906 -2.663 -7.171 1.00 0.00 C ATOM 890 OG SER B 11 17.763 -3.692 -6.708 1.00 0.00 O ATOM 0 HA SER B 11 15.582 -1.189 -6.363 1.00 0.00 H new ATOM 0 HB2 SER B 11 16.286 -3.041 -7.984 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.501 -1.846 -7.578 1.00 0.00 H new ATOM 0 HG SER B 11 18.000 -3.524 -5.772 1.00 0.00 H new ATOM 896 N HIS B 12 15.162 -4.045 -4.833 1.00 0.00 N ATOM 897 CA HIS B 12 14.181 -5.043 -4.444 1.00 0.00 C ATOM 898 C HIS B 12 13.135 -4.406 -3.530 1.00 0.00 C ATOM 899 O HIS B 12 11.934 -4.541 -3.766 1.00 0.00 O ATOM 900 CB HIS B 12 14.895 -6.247 -3.786 1.00 0.00 C ATOM 901 CG HIS B 12 14.222 -6.817 -2.569 1.00 0.00 C ATOM 902 ND1 HIS B 12 14.318 -6.468 -1.267 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 13.337 -7.874 -2.619 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 13.496 -7.310 -0.560 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 12.915 -8.148 -1.398 1.00 0.00 N flip ATOM 0 H HIS B 12 16.053 -4.116 -4.341 1.00 0.00 H new ATOM 0 HA HIS B 12 13.656 -5.421 -5.321 1.00 0.00 H new ATOM 0 HB2 HIS B 12 14.993 -7.039 -4.529 1.00 0.00 H new ATOM 0 HB3 HIS B 12 15.905 -5.942 -3.511 1.00 0.00 H new ATOM 0 HD1 HIS B 12 14.893 -5.719 -0.882 1.00 0.00 H new ATOM 0 HD2 HIS B 12 13.036 -8.395 -3.516 1.00 0.00 H new ATOM 0 HE1 HIS B 12 13.348 -7.290 0.510 1.00 0.00 H new ATOM 914 N HIS B 13 13.588 -3.695 -2.498 1.00 0.00 N ATOM 915 CA HIS B 13 12.664 -3.035 -1.591 1.00 0.00 C ATOM 916 C HIS B 13 11.886 -1.963 -2.333 1.00 0.00 C ATOM 917 O HIS B 13 10.770 -1.631 -1.959 1.00 0.00 O ATOM 918 CB HIS B 13 13.400 -2.396 -0.422 1.00 0.00 C ATOM 919 CG HIS B 13 14.066 -3.365 0.491 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.616 -4.650 0.708 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.167 -3.217 1.249 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.417 -5.251 1.570 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.368 -4.402 1.913 1.00 0.00 N ATOM 0 H HIS B 13 14.575 -3.565 -2.275 1.00 0.00 H new ATOM 0 HA HIS B 13 11.981 -3.791 -1.203 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.151 -1.709 -0.813 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.693 -1.800 0.154 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.780 -2.330 1.322 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.312 -6.263 1.932 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.128 -4.595 2.565 1.00 0.00 H new ATOM 932 N ALA B 14 12.493 -1.417 -3.384 1.00 0.00 N ATOM 933 CA ALA B 14 11.853 -0.375 -4.176 1.00 0.00 C ATOM 934 C ALA B 14 10.622 -0.914 -4.892 1.00 0.00 C ATOM 935 O ALA B 14 9.540 -0.334 -4.807 1.00 0.00 O ATOM 936 CB ALA B 14 12.839 0.208 -5.178 1.00 0.00 C ATOM 0 H ALA B 14 13.425 -1.679 -3.705 1.00 0.00 H new ATOM 0 HA ALA B 14 11.531 0.417 -3.500 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.347 0.985 -5.763 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.688 0.637 -4.646 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.189 -0.580 -5.844 1.00 0.00 H new ATOM 942 N LYS B 15 10.787 -2.032 -5.592 1.00 0.00 N ATOM 943 CA LYS B 15 9.675 -2.641 -6.310 1.00 0.00 C ATOM 944 C LYS B 15 8.610 -3.122 -5.330 1.00 0.00 C ATOM 945 O LYS B 15 7.425 -3.187 -5.661 1.00 0.00 O ATOM 946 CB LYS B 15 10.168 -3.811 -7.163 1.00 0.00 C ATOM 947 CG LYS B 15 11.066 -4.778 -6.407 1.00 0.00 C ATOM 948 CD LYS B 15 11.316 -6.046 -7.206 1.00 0.00 C ATOM 949 CE LYS B 15 10.013 -6.691 -7.651 1.00 0.00 C ATOM 950 NZ LYS B 15 9.567 -6.185 -8.979 1.00 0.00 N ATOM 0 H LYS B 15 11.673 -2.531 -5.677 1.00 0.00 H new ATOM 0 HA LYS B 15 9.236 -1.889 -6.966 1.00 0.00 H new ATOM 0 HB2 LYS B 15 9.307 -4.355 -7.551 1.00 0.00 H new ATOM 0 HB3 LYS B 15 10.712 -3.420 -8.023 1.00 0.00 H new ATOM 0 HG2 LYS B 15 12.017 -4.294 -6.183 1.00 0.00 H new ATOM 0 HG3 LYS B 15 10.606 -5.033 -5.452 1.00 0.00 H new ATOM 0 HD2 LYS B 15 11.924 -5.813 -8.080 1.00 0.00 H new ATOM 0 HD3 LYS B 15 11.885 -6.752 -6.601 1.00 0.00 H new ATOM 0 HE2 LYS B 15 10.141 -7.772 -7.699 1.00 0.00 H new ATOM 0 HE3 LYS B 15 9.239 -6.495 -6.909 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 8.604 -5.800 -8.898 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 10.213 -5.436 -9.300 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 9.571 -6.965 -9.667 1.00 0.00 H new ATOM 964 N GLU B 16 9.045 -3.456 -4.121 1.00 0.00 N ATOM 965 CA GLU B 16 8.138 -3.934 -3.085 1.00 0.00 C ATOM 966 C GLU B 16 7.236 -2.815 -2.575 1.00 0.00 C ATOM 967 O GLU B 16 6.048 -3.031 -2.335 1.00 0.00 O ATOM 968 CB GLU B 16 8.932 -4.530 -1.921 1.00 0.00 C ATOM 969 CG GLU B 16 9.249 -6.007 -2.093 1.00 0.00 C ATOM 970 CD GLU B 16 9.774 -6.333 -3.478 1.00 0.00 C ATOM 971 OE1 GLU B 16 9.014 -6.167 -4.455 1.00 0.00 O ATOM 972 OE2 GLU B 16 10.945 -6.753 -3.584 1.00 0.00 O ATOM 0 H GLU B 16 10.022 -3.404 -3.834 1.00 0.00 H new ATOM 0 HA GLU B 16 7.507 -4.705 -3.526 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.865 -3.978 -1.808 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.367 -4.393 -0.999 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.988 -6.305 -1.349 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.350 -6.593 -1.902 1.00 0.00 H new ATOM 979 N ILE B 17 7.800 -1.622 -2.402 1.00 0.00 N ATOM 980 CA ILE B 17 7.028 -0.490 -1.908 1.00 0.00 C ATOM 981 C ILE B 17 5.993 -0.043 -2.942 1.00 0.00 C ATOM 982 O ILE B 17 4.886 0.367 -2.591 1.00 0.00 O ATOM 983 CB ILE B 17 7.950 0.691 -1.501 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.348 1.553 -2.708 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.189 0.170 -0.800 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.482 2.781 -2.884 1.00 0.00 C ATOM 0 H ILE B 17 8.780 -1.417 -2.595 1.00 0.00 H new ATOM 0 HA ILE B 17 6.497 -0.817 -1.014 1.00 0.00 H new ATOM 0 HB ILE B 17 7.386 1.325 -0.817 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.387 1.864 -2.596 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.293 0.946 -3.612 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.828 1.008 -0.520 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.897 -0.379 0.095 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.735 -0.494 -1.471 1.00 0.00 H new ATOM 0 HD11 ILE B 17 7.820 3.343 -3.755 1.00 0.00 H new ATOM 0 HD12 ILE B 17 6.445 2.477 -3.028 1.00 0.00 H new ATOM 0 HD13 ILE B 17 7.556 3.409 -1.996 1.00 0.00 H new ATOM 998 N GLU B 18 6.360 -0.132 -4.216 1.00 0.00 N ATOM 999 CA GLU B 18 5.462 0.256 -5.296 1.00 0.00 C ATOM 1000 C GLU B 18 4.325 -0.750 -5.436 1.00 0.00 C ATOM 1001 O GLU B 18 3.223 -0.403 -5.862 1.00 0.00 O ATOM 1002 CB GLU B 18 6.230 0.362 -6.615 1.00 0.00 C ATOM 1003 CG GLU B 18 7.137 1.580 -6.695 1.00 0.00 C ATOM 1004 CD GLU B 18 6.372 2.858 -6.985 1.00 0.00 C ATOM 1005 OE1 GLU B 18 5.676 3.351 -6.073 1.00 0.00 O ATOM 1006 OE2 GLU B 18 6.470 3.362 -8.122 1.00 0.00 O ATOM 0 H GLU B 18 7.272 -0.469 -4.525 1.00 0.00 H new ATOM 0 HA GLU B 18 5.038 1.231 -5.054 1.00 0.00 H new ATOM 0 HB2 GLU B 18 6.831 -0.537 -6.749 1.00 0.00 H new ATOM 0 HB3 GLU B 18 5.517 0.395 -7.439 1.00 0.00 H new ATOM 0 HG2 GLU B 18 7.677 1.689 -5.754 1.00 0.00 H new ATOM 0 HG3 GLU B 18 7.883 1.423 -7.474 1.00 0.00 H new ATOM 1013 N ARG B 19 4.602 -2.000 -5.077 1.00 0.00 N ATOM 1014 CA ARG B 19 3.606 -3.061 -5.164 1.00 0.00 C ATOM 1015 C ARG B 19 2.510 -2.884 -4.113 1.00 0.00 C ATOM 1016 O ARG B 19 1.328 -3.068 -4.402 1.00 0.00 O ATOM 1017 CB ARG B 19 4.271 -4.427 -4.997 1.00 0.00 C ATOM 1018 CG ARG B 19 3.876 -5.433 -6.065 1.00 0.00 C ATOM 1019 CD ARG B 19 4.614 -5.178 -7.370 1.00 0.00 C ATOM 1020 NE ARG B 19 5.160 -6.407 -7.939 1.00 0.00 N ATOM 1021 CZ ARG B 19 5.606 -6.506 -9.187 1.00 0.00 C ATOM 1022 NH1 ARG B 19 5.569 -5.454 -9.992 1.00 0.00 N ATOM 1023 NH2 ARG B 19 6.089 -7.659 -9.631 1.00 0.00 N ATOM 0 H ARG B 19 5.509 -2.302 -4.723 1.00 0.00 H new ATOM 0 HA ARG B 19 3.144 -3.003 -6.150 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.353 -4.299 -5.014 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.013 -4.830 -4.018 1.00 0.00 H new ATOM 0 HG2 ARG B 19 4.093 -6.442 -5.714 1.00 0.00 H new ATOM 0 HG3 ARG B 19 2.801 -5.380 -6.237 1.00 0.00 H new ATOM 0 HD2 ARG B 19 3.934 -4.717 -8.087 1.00 0.00 H new ATOM 0 HD3 ARG B 19 5.423 -4.468 -7.196 1.00 0.00 H new ATOM 0 HE ARG B 19 5.201 -7.236 -7.346 1.00 0.00 H new ATOM 0 HH11 ARG B 19 5.198 -4.566 -9.654 1.00 0.00 H new ATOM 0 HH12 ARG B 19 5.912 -5.532 -10.949 1.00 0.00 H new ATOM 0 HH21 ARG B 19 6.118 -8.471 -9.014 1.00 0.00 H new ATOM 0 HH22 ARG B 19 6.431 -7.734 -10.589 1.00 0.00 H new ATOM 1037 N LEU B 20 2.907 -2.531 -2.893 1.00 0.00 N ATOM 1038 CA LEU B 20 1.952 -2.339 -1.809 1.00 0.00 C ATOM 1039 C LEU B 20 1.134 -1.072 -2.025 1.00 0.00 C ATOM 1040 O LEU B 20 -0.031 -0.998 -1.631 1.00 0.00 O ATOM 1041 CB LEU B 20 2.679 -2.276 -0.465 1.00 0.00 C ATOM 1042 CG LEU B 20 3.104 -3.630 0.103 1.00 0.00 C ATOM 1043 CD1 LEU B 20 1.945 -4.614 0.062 1.00 0.00 C ATOM 1044 CD2 LEU B 20 4.297 -4.178 -0.667 1.00 0.00 C ATOM 0 H LEU B 20 3.880 -2.373 -2.632 1.00 0.00 H new ATOM 0 HA LEU B 20 1.270 -3.190 -1.801 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.565 -1.651 -0.577 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.031 -1.782 0.259 1.00 0.00 H new ATOM 0 HG LEU B 20 3.399 -3.491 1.143 1.00 0.00 H new ATOM 0 HD11 LEU B 20 2.267 -5.572 0.470 1.00 0.00 H new ATOM 0 HD12 LEU B 20 1.117 -4.226 0.656 1.00 0.00 H new ATOM 0 HD13 LEU B 20 1.620 -4.750 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU B 20 4.587 -5.142 -0.250 1.00 0.00 H new ATOM 0 HD22 LEU B 20 4.027 -4.302 -1.716 1.00 0.00 H new ATOM 0 HD23 LEU B 20 5.132 -3.482 -0.587 1.00 0.00 H new ATOM 1056 N GLN B 21 1.748 -0.077 -2.657 1.00 0.00 N ATOM 1057 CA GLN B 21 1.071 1.185 -2.927 1.00 0.00 C ATOM 1058 C GLN B 21 0.051 1.017 -4.047 1.00 0.00 C ATOM 1059 O GLN B 21 -0.990 1.674 -4.057 1.00 0.00 O ATOM 1060 CB GLN B 21 2.088 2.264 -3.302 1.00 0.00 C ATOM 1061 CG GLN B 21 1.892 3.573 -2.554 1.00 0.00 C ATOM 1062 CD GLN B 21 3.127 4.452 -2.588 1.00 0.00 C ATOM 1063 OE1 GLN B 21 3.447 5.131 -1.612 1.00 0.00 O ATOM 1064 NE2 GLN B 21 3.829 4.443 -3.716 1.00 0.00 N ATOM 0 H GLN B 21 2.711 -0.120 -2.991 1.00 0.00 H new ATOM 0 HA GLN B 21 0.547 1.493 -2.022 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.092 1.889 -3.104 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.024 2.455 -4.373 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.052 4.115 -2.990 1.00 0.00 H new ATOM 0 HG3 GLN B 21 1.630 3.360 -1.518 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.527 3.865 -4.500 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.670 5.014 -3.798 1.00 0.00 H new ATOM 1073 N LYS B 22 0.355 0.127 -4.986 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.540 -0.132 -6.106 1.00 0.00 C ATOM 1075 C LYS B 22 -1.750 -0.936 -5.646 1.00 0.00 C ATOM 1076 O LYS B 22 -2.847 -0.791 -6.185 1.00 0.00 O ATOM 1077 CB LYS B 22 0.198 -0.887 -7.213 1.00 0.00 C ATOM 1078 CG LYS B 22 0.386 -0.073 -8.484 1.00 0.00 C ATOM 1079 CD LYS B 22 1.805 0.461 -8.597 1.00 0.00 C ATOM 1080 CE LYS B 22 1.904 1.888 -8.084 1.00 0.00 C ATOM 1081 NZ LYS B 22 1.535 2.881 -9.130 1.00 0.00 N ATOM 0 H LYS B 22 1.212 -0.425 -4.993 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.883 0.825 -6.500 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.175 -1.196 -6.842 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.354 -1.796 -7.452 1.00 0.00 H new ATOM 0 HG2 LYS B 22 0.159 -0.693 -9.351 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.319 0.758 -8.493 1.00 0.00 H new ATOM 0 HD2 LYS B 22 2.482 -0.178 -8.031 1.00 0.00 H new ATOM 0 HD3 LYS B 22 2.127 0.424 -9.638 1.00 0.00 H new ATOM 0 HE2 LYS B 22 1.249 2.010 -7.221 1.00 0.00 H new ATOM 0 HE3 LYS B 22 2.921 2.081 -7.743 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 1.615 3.842 -8.740 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 2.175 2.783 -9.943 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 0.556 2.713 -9.438 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.540 -1.784 -4.645 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.611 -2.613 -4.110 1.00 0.00 C ATOM 1097 C GLU B 23 -3.609 -1.775 -3.320 1.00 0.00 C ATOM 1098 O GLU B 23 -4.819 -1.919 -3.491 1.00 0.00 O ATOM 1099 CB GLU B 23 -2.039 -3.719 -3.224 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.044 -4.620 -3.939 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.677 -5.901 -4.444 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -2.373 -5.849 -5.480 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.477 -6.954 -3.806 1.00 0.00 O ATOM 0 H GLU B 23 -0.637 -1.915 -4.188 1.00 0.00 H new ATOM 0 HA GLU B 23 -3.134 -3.068 -4.951 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -1.551 -3.266 -2.361 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -2.859 -4.328 -2.843 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -0.608 -4.079 -4.779 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -0.228 -4.866 -3.259 1.00 0.00 H new ATOM 1110 N ILE B 24 -3.103 -0.898 -2.458 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.975 -0.049 -1.660 1.00 0.00 C ATOM 1112 C ILE B 24 -4.702 0.953 -2.548 1.00 0.00 C ATOM 1113 O ILE B 24 -5.827 1.354 -2.253 1.00 0.00 O ATOM 1114 CB ILE B 24 -3.200 0.703 -0.558 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -4.168 1.469 0.348 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -2.163 1.629 -1.160 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.722 2.737 -0.257 1.00 0.00 C ATOM 0 H ILE B 24 -2.106 -0.759 -2.297 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.701 -0.702 -1.175 1.00 0.00 H new ATOM 0 HB ILE B 24 -2.672 -0.030 0.052 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -4.998 0.813 0.608 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -3.656 1.719 1.277 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -1.631 2.147 -0.362 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.455 1.048 -1.750 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -2.656 2.360 -1.801 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -5.398 3.214 0.453 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -3.903 3.417 -0.491 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -5.266 2.497 -1.170 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.057 1.346 -3.641 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.654 2.293 -4.573 1.00 0.00 C ATOM 1131 C GLU B 25 -5.889 1.686 -5.229 1.00 0.00 C ATOM 1132 O GLU B 25 -6.924 2.342 -5.359 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.639 2.702 -5.642 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.098 3.869 -6.502 1.00 0.00 C ATOM 1135 CD GLU B 25 -2.941 4.677 -7.054 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -1.984 4.065 -7.575 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -2.990 5.922 -6.965 1.00 0.00 O ATOM 0 H GLU B 25 -3.125 1.025 -3.902 1.00 0.00 H new ATOM 0 HA GLU B 25 -4.953 3.181 -4.017 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -2.699 2.966 -5.157 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.436 1.846 -6.285 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -4.700 3.492 -7.329 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.742 4.520 -5.911 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.774 0.426 -5.638 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.883 -0.271 -6.276 1.00 0.00 C ATOM 1146 C ARG B 26 -8.011 -0.518 -5.280 1.00 0.00 C ATOM 1147 O ARG B 26 -9.191 -0.451 -5.631 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.406 -1.600 -6.866 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.516 -2.410 -7.516 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.640 -2.093 -8.998 1.00 0.00 C ATOM 1151 NE ARG B 26 -7.900 -3.289 -9.793 1.00 0.00 N ATOM 1152 CZ ARG B 26 -7.703 -3.358 -11.105 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -7.248 -2.302 -11.766 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -7.962 -4.483 -11.759 1.00 0.00 N ATOM 0 H ARG B 26 -4.925 -0.131 -5.539 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.263 0.359 -7.081 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.631 -1.402 -7.606 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -5.948 -2.195 -6.076 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -7.316 -3.474 -7.385 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -8.462 -2.200 -7.017 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -8.446 -1.375 -9.149 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -6.722 -1.619 -9.345 1.00 0.00 H new ATOM 0 HE ARG B 26 -8.253 -4.118 -9.315 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -7.049 -1.435 -11.267 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -7.097 -2.357 -12.773 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -8.313 -5.297 -11.254 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -7.810 -4.534 -12.766 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.642 -0.797 -4.033 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.624 -1.045 -2.992 1.00 0.00 C ATOM 1170 C HIS B 27 -9.276 0.257 -2.546 1.00 0.00 C ATOM 1171 O HIS B 27 -10.367 0.248 -1.978 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.963 -1.741 -1.801 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.499 -3.114 -1.542 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -7.983 -4.334 -1.827 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -9.710 -3.347 -0.924 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -8.883 -5.268 -1.380 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -9.915 -4.649 -0.838 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.672 -0.856 -3.723 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.399 -1.696 -3.396 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.889 -1.806 -1.978 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.103 -1.130 -0.909 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -10.385 -2.584 -0.566 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -8.766 -6.339 -1.459 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -10.731 -5.099 -0.424 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.606 1.376 -2.813 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.129 2.683 -2.444 1.00 0.00 C ATOM 1188 C LYS B 28 -10.191 3.130 -3.438 1.00 0.00 C ATOM 1189 O LYS B 28 -11.159 3.796 -3.072 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.000 3.714 -2.384 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.425 5.048 -1.790 1.00 0.00 C ATOM 1192 CD LYS B 28 -7.902 6.215 -2.610 1.00 0.00 C ATOM 1193 CE LYS B 28 -6.465 6.551 -2.249 1.00 0.00 C ATOM 1194 NZ LYS B 28 -5.855 7.504 -3.217 1.00 0.00 N ATOM 0 H LYS B 28 -7.701 1.401 -3.283 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.584 2.604 -1.456 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.179 3.308 -1.793 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.617 3.880 -3.391 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.513 5.095 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.056 5.126 -0.767 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -7.964 5.972 -3.671 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -8.533 7.088 -2.445 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -6.434 6.981 -1.248 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -5.875 5.635 -2.221 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -4.875 7.707 -2.934 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -5.861 7.084 -4.168 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -6.403 8.388 -3.226 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.006 2.752 -4.698 1.00 0.00 N ATOM 1209 CA GLN B 29 -10.955 3.105 -5.745 1.00 0.00 C ATOM 1210 C GLN B 29 -12.246 2.313 -5.583 1.00 0.00 C ATOM 1211 O GLN B 29 -13.341 2.846 -5.764 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.348 2.844 -7.125 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.321 3.070 -8.270 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.319 1.931 -9.271 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -12.126 1.006 -9.178 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.408 1.992 -10.235 1.00 0.00 N ATOM 0 H GLN B 29 -9.209 2.202 -5.018 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.184 4.167 -5.658 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.483 3.493 -7.261 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -9.985 1.817 -7.165 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.327 3.194 -7.868 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.066 3.998 -8.781 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -9.759 2.778 -10.274 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.358 1.253 -10.937 1.00 0.00 H new ATOM 1225 N SER B 30 -12.111 1.035 -5.237 1.00 0.00 N ATOM 1226 CA SER B 30 -13.271 0.170 -5.046 1.00 0.00 C ATOM 1227 C SER B 30 -14.050 0.568 -3.794 1.00 0.00 C ATOM 1228 O SER B 30 -15.279 0.629 -3.810 1.00 0.00 O ATOM 1229 CB SER B 30 -12.831 -1.291 -4.943 1.00 0.00 C ATOM 1230 OG SER B 30 -12.054 -1.510 -3.779 1.00 0.00 O ATOM 0 H SER B 30 -11.213 0.577 -5.084 1.00 0.00 H new ATOM 0 HA SER B 30 -13.925 0.287 -5.910 1.00 0.00 H new ATOM 0 HB2 SER B 30 -13.708 -1.938 -4.925 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.253 -1.563 -5.826 1.00 0.00 H new ATOM 0 HG SER B 30 -11.787 -2.452 -3.736 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.326 0.838 -2.712 1.00 0.00 N ATOM 1237 CA ILE B 31 -13.946 1.231 -1.449 1.00 0.00 C ATOM 1238 C ILE B 31 -14.506 2.647 -1.527 1.00 0.00 C ATOM 1239 O ILE B 31 -15.423 3.005 -0.787 1.00 0.00 O ATOM 1240 CB ILE B 31 -12.939 1.146 -0.286 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.590 1.541 1.040 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.744 2.047 -0.555 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.543 0.503 1.583 1.00 0.00 C ATOM 0 H ILE B 31 -12.307 0.792 -2.684 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.764 0.535 -1.264 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.604 0.111 -0.212 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.809 1.725 1.777 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.128 2.479 0.905 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.041 1.977 0.275 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.251 1.733 -1.475 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.082 3.078 -0.658 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.965 0.854 2.525 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.346 0.336 0.865 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.007 -0.431 1.751 1.00 0.00 H new