USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=9 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 HE2:sc= -3.08 F(o=-8.1!,f=-6.3) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.2 K(o=-6.3,f=-8.8!) USER MOD Set 2.1: A 21 GLN :FLIP amide:sc= -0.253 F(o=-1.9,f=-0.51) USER MOD Set 2.2: B 21 GLN :FLIP amide:sc= -0.256 F(o=-1.9,f=-0.51) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HE2:sc= -2.98! F(o=-3.5,f=-3!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.000235 X(o=-0.00023,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0.1 USER MOD Single : A 32 LYS NZ :NH3+ 158:sc= -0.0163 (180deg=-0.176) 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS :FLIP no HE2:sc= -3.17! C(o=-3.9!,f=-3.2!) 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= 0.0812 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -14.313 -2.950 3.698 1.00 0.00 N ATOM 205 CA HIS A 13 -13.338 -2.990 2.618 1.00 0.00 C ATOM 206 C HIS A 13 -12.164 -2.082 2.948 1.00 0.00 C ATOM 207 O HIS A 13 -11.042 -2.315 2.502 1.00 0.00 O ATOM 208 CB HIS A 13 -13.957 -2.552 1.292 1.00 0.00 C ATOM 209 CG HIS A 13 -15.041 -3.447 0.790 1.00 0.00 C ATOM 210 ND1 HIS A 13 -15.059 -4.810 0.993 1.00 0.00 N ATOM 211 CD2 HIS A 13 -16.147 -3.159 0.070 1.00 0.00 C ATOM 212 CE1 HIS A 13 -16.132 -5.323 0.417 1.00 0.00 C ATOM 213 NE2 HIS A 13 -16.809 -4.341 -0.148 1.00 0.00 N ATOM 0 HA HIS A 13 -12.996 -4.020 2.515 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.359 -1.545 1.408 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -13.171 -2.497 0.539 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.453 -2.181 -0.271 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.408 -6.367 0.410 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -17.683 -4.444 -0.663 1.00 0.00 H new ATOM 222 N ALA A 14 -12.430 -1.044 3.739 1.00 0.00 N ATOM 223 CA ALA A 14 -11.394 -0.101 4.136 1.00 0.00 C ATOM 224 C ALA A 14 -10.353 -0.790 5.006 1.00 0.00 C ATOM 225 O ALA A 14 -9.153 -0.697 4.749 1.00 0.00 O ATOM 226 CB ALA A 14 -12.006 1.080 4.875 1.00 0.00 C ATOM 0 H ALA A 14 -13.355 -0.837 4.116 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.902 0.270 3.237 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.218 1.776 5.165 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -12.717 1.588 4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.522 0.724 5.767 1.00 0.00 H new ATOM 232 N LYS A 15 -10.822 -1.497 6.030 1.00 0.00 N ATOM 233 CA LYS A 15 -9.927 -2.214 6.927 1.00 0.00 C ATOM 234 C LYS A 15 -9.086 -3.209 6.140 1.00 0.00 C ATOM 235 O LYS A 15 -7.938 -3.485 6.488 1.00 0.00 O ATOM 236 CB LYS A 15 -10.727 -2.941 8.008 1.00 0.00 C ATOM 237 CG LYS A 15 -10.663 -2.267 9.369 1.00 0.00 C ATOM 238 CD LYS A 15 -11.555 -2.968 10.381 1.00 0.00 C ATOM 239 CE LYS A 15 -10.737 -3.677 11.448 1.00 0.00 C ATOM 240 NZ LYS A 15 -10.186 -4.971 10.958 1.00 0.00 N ATOM 0 H LYS A 15 -11.812 -1.588 6.257 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.265 -1.494 7.409 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.769 -3.008 7.694 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.355 -3.961 8.099 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.634 -2.267 9.728 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.968 -1.225 9.275 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.215 -2.240 10.852 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.191 -3.690 9.869 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.919 -3.031 11.766 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.361 -3.856 12.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.635 -5.423 11.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.968 -5.597 10.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.570 -4.798 10.138 1.00 0.00 H new ATOM 254 N GLU A 16 -9.669 -3.744 5.071 1.00 0.00 N ATOM 255 CA GLU A 16 -8.977 -4.708 4.224 1.00 0.00 C ATOM 256 C GLU A 16 -7.784 -4.063 3.526 1.00 0.00 C ATOM 257 O GLU A 16 -6.670 -4.584 3.577 1.00 0.00 O ATOM 258 CB GLU A 16 -9.939 -5.287 3.185 1.00 0.00 C ATOM 259 CG GLU A 16 -10.438 -6.681 3.529 1.00 0.00 C ATOM 260 CD GLU A 16 -11.944 -6.807 3.404 1.00 0.00 C ATOM 261 OE1 GLU A 16 -12.662 -6.016 4.051 1.00 0.00 O ATOM 262 OE2 GLU A 16 -12.405 -7.697 2.660 1.00 0.00 O ATOM 0 H GLU A 16 -10.619 -3.526 4.771 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.610 -5.514 4.859 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.794 -4.619 3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.440 -5.317 2.217 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.960 -7.407 2.871 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.139 -6.929 4.548 1.00 0.00 H new ATOM 269 N ILE A 17 -8.021 -2.928 2.873 1.00 0.00 N ATOM 270 CA ILE A 17 -6.959 -2.218 2.166 1.00 0.00 C ATOM 271 C ILE A 17 -5.868 -1.760 3.137 1.00 0.00 C ATOM 272 O ILE A 17 -4.729 -1.525 2.737 1.00 0.00 O ATOM 273 CB ILE A 17 -7.521 -1.007 1.366 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.654 0.250 2.239 1.00 0.00 C ATOM 275 CG2 ILE A 17 -8.872 -1.358 0.763 1.00 0.00 C ATOM 276 CD1 ILE A 17 -6.525 1.240 2.052 1.00 0.00 C ATOM 0 H ILE A 17 -8.936 -2.481 2.819 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.516 -2.914 1.454 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.809 -0.786 0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.599 0.742 2.011 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.695 -0.048 3.287 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.255 -0.503 0.206 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.760 -2.209 0.091 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.570 -1.614 1.560 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.686 2.102 2.700 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.578 0.765 2.309 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.497 1.568 1.013 1.00 0.00 H new ATOM 288 N GLU A 18 -6.229 -1.639 4.412 1.00 0.00 N ATOM 289 CA GLU A 18 -5.282 -1.215 5.434 1.00 0.00 C ATOM 290 C GLU A 18 -4.341 -2.359 5.795 1.00 0.00 C ATOM 291 O GLU A 18 -3.153 -2.146 6.036 1.00 0.00 O ATOM 292 CB GLU A 18 -6.023 -0.731 6.682 1.00 0.00 C ATOM 293 CG GLU A 18 -5.102 -0.361 7.832 1.00 0.00 C ATOM 294 CD GLU A 18 -4.025 0.625 7.424 1.00 0.00 C ATOM 295 OE1 GLU A 18 -3.245 0.306 6.502 1.00 0.00 O ATOM 296 OE2 GLU A 18 -3.961 1.717 8.026 1.00 0.00 O ATOM 0 H GLU A 18 -7.169 -1.829 4.759 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.693 -0.389 5.035 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.630 0.136 6.420 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.708 -1.512 7.013 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.693 0.067 8.642 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.633 -1.264 8.222 1.00 0.00 H new ATOM 303 N ARG A 19 -4.881 -3.573 5.821 1.00 0.00 N ATOM 304 CA ARG A 19 -4.086 -4.752 6.140 1.00 0.00 C ATOM 305 C ARG A 19 -3.036 -4.985 5.063 1.00 0.00 C ATOM 306 O ARG A 19 -1.842 -5.122 5.355 1.00 0.00 O ATOM 307 CB ARG A 19 -4.986 -5.983 6.271 1.00 0.00 C ATOM 308 CG ARG A 19 -4.226 -7.260 6.590 1.00 0.00 C ATOM 309 CD ARG A 19 -5.029 -8.495 6.212 1.00 0.00 C ATOM 310 NE ARG A 19 -4.383 -9.263 5.151 1.00 0.00 N ATOM 311 CZ ARG A 19 -4.641 -10.544 4.908 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.526 -11.196 5.651 1.00 0.00 N ATOM 313 NH2 ARG A 19 -4.014 -11.174 3.924 1.00 0.00 N ATOM 0 H ARG A 19 -5.863 -3.765 5.625 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.583 -4.584 7.092 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.722 -5.803 7.054 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.537 -6.121 5.341 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.277 -7.264 6.054 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.991 -7.289 7.654 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.157 -9.127 7.091 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.025 -8.195 5.887 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.696 -8.790 4.564 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.009 -10.714 6.409 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.723 -12.179 5.464 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.332 -10.676 3.352 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.213 -12.157 3.739 1.00 0.00 H new ATOM 327 N LEU A 20 -3.479 -5.008 3.809 1.00 0.00 N ATOM 328 CA LEU A 20 -2.568 -5.205 2.697 1.00 0.00 C ATOM 329 C LEU A 20 -1.532 -4.092 2.685 1.00 0.00 C ATOM 330 O LEU A 20 -0.341 -4.339 2.500 1.00 0.00 O ATOM 331 CB LEU A 20 -3.332 -5.233 1.372 1.00 0.00 C ATOM 332 CG LEU A 20 -4.694 -5.928 1.424 1.00 0.00 C ATOM 333 CD1 LEU A 20 -5.238 -6.142 0.020 1.00 0.00 C ATOM 334 CD2 LEU A 20 -4.588 -7.253 2.164 1.00 0.00 C ATOM 0 H LEU A 20 -4.457 -4.893 3.543 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.064 -6.164 2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.477 -4.208 1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.715 -5.732 0.625 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.388 -5.286 1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.207 -6.637 0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.352 -5.179 -0.477 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.546 -6.764 -0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.566 -7.734 2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.879 -7.902 1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.243 -7.074 3.182 1.00 0.00 H new ATOM 346 N GLN A 21 -1.997 -2.864 2.899 1.00 0.00 N ATOM 347 CA GLN A 21 -1.120 -1.701 2.927 1.00 0.00 C ATOM 348 C GLN A 21 -0.082 -1.847 4.031 1.00 0.00 C ATOM 349 O GLN A 21 1.030 -1.331 3.925 1.00 0.00 O ATOM 350 CB GLN A 21 -1.934 -0.424 3.138 1.00 0.00 C ATOM 351 CG GLN A 21 -1.079 0.822 3.303 1.00 0.00 C ATOM 352 CD GLN A 21 -1.308 1.835 2.199 1.00 0.00 C ATOM 353 OE1 GLN A 21 -0.880 1.498 0.987 1.00 0.00 O flip ATOM 354 NE2 GLN A 21 -1.862 2.910 2.431 1.00 0.00 N flip ATOM 0 H GLN A 21 -2.982 -2.650 3.056 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.606 -1.634 1.968 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.603 -0.285 2.289 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.561 -0.544 4.022 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.298 1.284 4.266 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.027 0.537 3.318 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.175 3.129 3.377 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.008 3.582 1.677 1.00 0.00 H new ATOM 363 N LYS A 22 -0.453 -2.563 5.088 1.00 0.00 N ATOM 364 CA LYS A 22 0.449 -2.789 6.209 1.00 0.00 C ATOM 365 C LYS A 22 1.668 -3.576 5.746 1.00 0.00 C ATOM 366 O LYS A 22 2.806 -3.208 6.037 1.00 0.00 O ATOM 367 CB LYS A 22 -0.270 -3.543 7.328 1.00 0.00 C ATOM 368 CG LYS A 22 0.514 -3.595 8.629 1.00 0.00 C ATOM 369 CD LYS A 22 0.684 -5.023 9.120 1.00 0.00 C ATOM 370 CE LYS A 22 1.566 -5.833 8.184 1.00 0.00 C ATOM 371 NZ LYS A 22 1.753 -7.230 8.665 1.00 0.00 N ATOM 0 H LYS A 22 -1.371 -2.996 5.190 1.00 0.00 H new ATOM 0 HA LYS A 22 0.776 -1.823 6.595 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.234 -3.069 7.513 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.474 -4.561 6.996 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.494 -3.140 8.483 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.000 -3.007 9.389 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.121 -5.016 10.118 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.293 -5.499 9.203 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.121 -5.848 7.189 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.538 -5.348 8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.360 -7.748 7.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.201 -7.217 9.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.828 -7.702 8.729 1.00 0.00 H new ATOM 385 N GLU A 23 1.418 -4.657 5.015 1.00 0.00 N ATOM 386 CA GLU A 23 2.497 -5.494 4.499 1.00 0.00 C ATOM 387 C GLU A 23 3.427 -4.681 3.600 1.00 0.00 C ATOM 388 O GLU A 23 4.652 -4.710 3.759 1.00 0.00 O ATOM 389 CB GLU A 23 1.924 -6.680 3.723 1.00 0.00 C ATOM 390 CG GLU A 23 2.472 -8.024 4.174 1.00 0.00 C ATOM 391 CD GLU A 23 1.793 -9.190 3.484 1.00 0.00 C ATOM 392 OE1 GLU A 23 0.594 -9.069 3.154 1.00 0.00 O ATOM 393 OE2 GLU A 23 2.460 -10.226 3.274 1.00 0.00 O ATOM 0 H GLU A 23 0.481 -4.974 4.767 1.00 0.00 H new ATOM 0 HA GLU A 23 3.073 -5.870 5.345 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.839 -6.684 3.831 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.138 -6.547 2.662 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.543 -8.061 3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.346 -8.121 5.252 1.00 0.00 H new ATOM 400 N ILE A 24 2.839 -3.948 2.657 1.00 0.00 N ATOM 401 CA ILE A 24 3.628 -3.126 1.745 1.00 0.00 C ATOM 402 C ILE A 24 4.426 -2.089 2.536 1.00 0.00 C ATOM 403 O ILE A 24 5.483 -1.638 2.101 1.00 0.00 O ATOM 404 CB ILE A 24 2.759 -2.440 0.636 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.351 -1.006 1.008 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.518 -3.263 0.328 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.344 0.034 0.534 1.00 0.00 C ATOM 0 H ILE A 24 1.831 -3.907 2.506 1.00 0.00 H new ATOM 0 HA ILE A 24 4.317 -3.790 1.223 1.00 0.00 H new ATOM 0 HB ILE A 24 3.386 -2.386 -0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.373 -0.789 0.578 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.246 -0.933 2.091 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.933 -2.764 -0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.815 -4.251 -0.023 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.915 -3.364 1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.000 1.026 0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.317 -0.160 0.985 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.431 -0.014 -0.551 1.00 0.00 H new ATOM 419 N GLU A 25 3.903 -1.724 3.707 1.00 0.00 N ATOM 420 CA GLU A 25 4.561 -0.753 4.569 1.00 0.00 C ATOM 421 C GLU A 25 5.840 -1.346 5.140 1.00 0.00 C ATOM 422 O GLU A 25 6.839 -0.650 5.306 1.00 0.00 O ATOM 423 CB GLU A 25 3.627 -0.327 5.704 1.00 0.00 C ATOM 424 CG GLU A 25 3.120 1.100 5.569 1.00 0.00 C ATOM 425 CD GLU A 25 1.933 1.385 6.467 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.149 1.813 7.621 1.00 0.00 O ATOM 427 OE2 GLU A 25 0.786 1.178 6.019 1.00 0.00 O ATOM 0 H GLU A 25 3.025 -2.089 4.077 1.00 0.00 H new ATOM 0 HA GLU A 25 4.811 0.127 3.976 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.775 -1.005 5.736 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.152 -0.429 6.654 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.927 1.792 5.809 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.839 1.285 4.532 1.00 0.00 H new ATOM 434 N ARG A 26 5.801 -2.646 5.424 1.00 0.00 N ATOM 435 CA ARG A 26 6.964 -3.341 5.957 1.00 0.00 C ATOM 436 C ARG A 26 8.105 -3.283 4.953 1.00 0.00 C ATOM 437 O ARG A 26 9.237 -2.926 5.295 1.00 0.00 O ATOM 438 CB ARG A 26 6.618 -4.795 6.280 1.00 0.00 C ATOM 439 CG ARG A 26 7.767 -5.569 6.906 1.00 0.00 C ATOM 440 CD ARG A 26 7.699 -7.047 6.558 1.00 0.00 C ATOM 441 NE ARG A 26 8.313 -7.880 7.588 1.00 0.00 N ATOM 442 CZ ARG A 26 8.647 -9.153 7.403 1.00 0.00 C ATOM 443 NH1 ARG A 26 8.426 -9.735 6.233 1.00 0.00 N ATOM 444 NH2 ARG A 26 9.203 -9.845 8.388 1.00 0.00 N ATOM 0 H ARG A 26 4.979 -3.235 5.294 1.00 0.00 H new ATOM 0 HA ARG A 26 7.275 -2.849 6.878 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.765 -4.815 6.959 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.308 -5.298 5.364 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.715 -5.156 6.561 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.741 -5.448 7.989 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.658 -7.341 6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.201 -7.219 5.606 1.00 0.00 H new ATOM 0 HE ARG A 26 8.496 -7.462 8.500 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.999 -9.206 5.473 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.683 -10.712 6.093 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.375 -9.400 9.290 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.459 -10.822 8.244 1.00 0.00 H new ATOM 458 N HIS A 27 7.798 -3.612 3.699 1.00 0.00 N ATOM 459 CA HIS A 27 8.799 -3.570 2.648 1.00 0.00 C ATOM 460 C HIS A 27 9.235 -2.130 2.413 1.00 0.00 C ATOM 461 O HIS A 27 10.367 -1.867 2.007 1.00 0.00 O ATOM 462 CB HIS A 27 8.243 -4.170 1.356 1.00 0.00 C ATOM 463 CG HIS A 27 9.073 -5.291 0.814 1.00 0.00 C ATOM 464 ND1 HIS A 27 8.973 -6.629 0.989 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 10.157 -5.094 -0.015 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 9.988 -7.210 0.269 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 10.688 -6.264 -0.328 1.00 0.00 N flip ATOM 0 H HIS A 27 6.871 -3.907 3.393 1.00 0.00 H new ATOM 0 HA HIS A 27 9.662 -4.160 2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.231 -4.533 1.539 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.169 -3.386 0.603 1.00 0.00 H new ATOM 0 HD1 HIS A 27 8.274 -7.115 1.551 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.516 -4.134 -0.356 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.182 -8.270 0.202 1.00 0.00 H new ATOM 476 N LYS A 28 8.322 -1.201 2.683 1.00 0.00 N ATOM 477 CA LYS A 28 8.593 0.220 2.516 1.00 0.00 C ATOM 478 C LYS A 28 9.454 0.746 3.660 1.00 0.00 C ATOM 479 O LYS A 28 10.087 1.794 3.538 1.00 0.00 O ATOM 480 CB LYS A 28 7.282 1.005 2.447 1.00 0.00 C ATOM 481 CG LYS A 28 7.479 2.506 2.309 1.00 0.00 C ATOM 482 CD LYS A 28 6.825 3.261 3.455 1.00 0.00 C ATOM 483 CE LYS A 28 5.356 2.895 3.597 1.00 0.00 C ATOM 484 NZ LYS A 28 4.543 4.040 4.091 1.00 0.00 N ATOM 0 H LYS A 28 7.383 -1.411 3.020 1.00 0.00 H new ATOM 0 HA LYS A 28 9.139 0.354 1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.696 0.644 1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.700 0.804 3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.545 2.733 2.283 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.058 2.844 1.362 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.348 3.038 4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.919 4.334 3.286 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.969 2.565 2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.256 2.055 4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.548 3.749 4.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.895 4.339 5.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.617 4.833 3.422 1.00 0.00 H new ATOM 498 N GLN A 29 9.477 0.014 4.771 1.00 0.00 N ATOM 499 CA GLN A 29 10.264 0.410 5.930 1.00 0.00 C ATOM 500 C GLN A 29 11.734 0.075 5.716 1.00 0.00 C ATOM 501 O GLN A 29 12.616 0.866 6.047 1.00 0.00 O ATOM 502 CB GLN A 29 9.744 -0.284 7.190 1.00 0.00 C ATOM 503 CG GLN A 29 10.536 0.055 8.442 1.00 0.00 C ATOM 504 CD GLN A 29 9.722 -0.118 9.710 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.647 0.786 10.543 1.00 0.00 O ATOM 506 NE2 GLN A 29 9.108 -1.285 9.864 1.00 0.00 N ATOM 0 H GLN A 29 8.959 -0.856 4.891 1.00 0.00 H new ATOM 0 HA GLN A 29 10.167 1.488 6.059 1.00 0.00 H new ATOM 0 HB2 GLN A 29 8.701 -0.006 7.344 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.767 -1.363 7.036 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.420 -0.581 8.492 1.00 0.00 H new ATOM 0 HG3 GLN A 29 10.888 1.085 8.378 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.197 -2.006 9.149 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.547 -1.460 10.698 1.00 0.00 H new ATOM 515 N SER A 30 11.989 -1.103 5.157 1.00 0.00 N ATOM 516 CA SER A 30 13.357 -1.537 4.897 1.00 0.00 C ATOM 517 C SER A 30 13.978 -0.726 3.762 1.00 0.00 C ATOM 518 O SER A 30 15.153 -0.356 3.818 1.00 0.00 O ATOM 519 CB SER A 30 13.388 -3.027 4.551 1.00 0.00 C ATOM 520 OG SER A 30 12.158 -3.447 3.987 1.00 0.00 O ATOM 0 H SER A 30 11.271 -1.771 4.877 1.00 0.00 H new ATOM 0 HA SER A 30 13.941 -1.371 5.802 1.00 0.00 H new ATOM 0 HB2 SER A 30 14.199 -3.223 3.850 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.596 -3.608 5.450 1.00 0.00 H new ATOM 0 HG SER A 30 12.205 -4.402 3.774 1.00 0.00 H new ATOM 526 N ILE A 31 13.183 -0.456 2.731 1.00 0.00 N ATOM 527 CA ILE A 31 13.654 0.306 1.580 1.00 0.00 C ATOM 528 C ILE A 31 13.790 1.787 1.914 1.00 0.00 C ATOM 529 O ILE A 31 14.680 2.467 1.400 1.00 0.00 O ATOM 530 CB ILE A 31 12.706 0.136 0.379 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.342 0.731 -0.899 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.343 0.739 0.699 1.00 0.00 C ATOM 533 CD1 ILE A 31 12.745 2.045 -1.382 1.00 0.00 C ATOM 0 H ILE A 31 12.209 -0.754 2.669 1.00 0.00 H new ATOM 0 HA ILE A 31 14.636 -0.086 1.316 1.00 0.00 H new ATOM 0 HB ILE A 31 12.548 -0.925 0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 31 14.406 0.882 -0.717 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.256 -0.002 -1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.680 0.614 -0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 31 10.916 0.234 1.566 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.457 1.801 0.917 1.00 0.00 H new ATOM 0 HD11 ILE A 31 13.265 2.371 -2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.687 1.904 -1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 31 12.855 2.802 -0.605 1.00 0.00 H new ATOM 545 N LYS A 32 12.915 2.285 2.783 1.00 0.00 N ATOM 546 CA LYS A 32 12.962 3.686 3.182 1.00 0.00 C ATOM 547 C LYS A 32 14.070 3.908 4.206 1.00 0.00 C ATOM 548 O LYS A 32 14.589 5.017 4.342 1.00 0.00 O ATOM 549 CB LYS A 32 11.614 4.131 3.754 1.00 0.00 C ATOM 550 CG LYS A 32 11.329 3.589 5.143 1.00 0.00 C ATOM 551 CD LYS A 32 9.888 3.843 5.554 1.00 0.00 C ATOM 552 CE LYS A 32 9.704 3.701 7.057 1.00 0.00 C ATOM 553 NZ LYS A 32 8.433 3.006 7.398 1.00 0.00 N ATOM 0 H LYS A 32 12.170 1.743 3.221 1.00 0.00 H new ATOM 0 HA LYS A 32 13.176 4.287 2.298 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.585 5.220 3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.820 3.811 3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.532 2.518 5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.002 4.056 5.862 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.591 4.845 5.243 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.232 3.141 5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.544 3.146 7.475 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.713 4.688 7.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.505 2.600 8.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.647 3.686 7.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.258 2.245 6.711 1.00 0.00 H new ATOM 567 N LYS A 33 14.433 2.845 4.920 1.00 0.00 N ATOM 568 CA LYS A 33 15.486 2.922 5.922 1.00 0.00 C ATOM 569 C LYS A 33 16.851 3.018 5.251 1.00 0.00 C ATOM 570 O LYS A 33 17.718 3.775 5.689 1.00 0.00 O ATOM 571 CB LYS A 33 15.439 1.698 6.839 1.00 0.00 C ATOM 572 CG LYS A 33 14.760 1.961 8.172 1.00 0.00 C ATOM 573 CD LYS A 33 14.948 0.797 9.132 1.00 0.00 C ATOM 574 CE LYS A 33 16.418 0.455 9.311 1.00 0.00 C ATOM 575 NZ LYS A 33 16.707 -0.048 10.683 1.00 0.00 N ATOM 0 H LYS A 33 14.012 1.921 4.821 1.00 0.00 H new ATOM 0 HA LYS A 33 15.326 3.818 6.522 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.915 0.891 6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.456 1.352 7.021 1.00 0.00 H new ATOM 0 HG2 LYS A 33 15.167 2.870 8.616 1.00 0.00 H new ATOM 0 HG3 LYS A 33 13.696 2.134 8.012 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.511 1.047 10.099 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.413 -0.076 8.757 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.707 -0.299 8.579 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.023 1.340 9.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.720 -0.270 10.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.455 0.681 11.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 16.149 -0.907 10.863 1.00 0.00 H new ATOM 885 N SER B 11 16.347 0.563 -5.348 1.00 0.00 N ATOM 886 CA SER B 11 15.548 0.446 -6.557 1.00 0.00 C ATOM 887 C SER B 11 14.907 -0.931 -6.618 1.00 0.00 C ATOM 888 O SER B 11 13.822 -1.102 -7.174 1.00 0.00 O ATOM 889 CB SER B 11 16.412 0.683 -7.798 1.00 0.00 C ATOM 890 OG SER B 11 16.238 1.998 -8.297 1.00 0.00 O ATOM 0 HA SER B 11 14.765 1.204 -6.535 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.461 0.520 -7.551 1.00 0.00 H new ATOM 0 HB3 SER B 11 16.150 -0.040 -8.571 1.00 0.00 H new ATOM 0 HG SER B 11 16.802 2.125 -9.088 1.00 0.00 H new ATOM 896 N HIS B 12 15.582 -1.910 -6.022 1.00 0.00 N ATOM 897 CA HIS B 12 15.076 -3.269 -5.987 1.00 0.00 C ATOM 898 C HIS B 12 13.994 -3.382 -4.909 1.00 0.00 C ATOM 899 O HIS B 12 12.882 -3.842 -5.180 1.00 0.00 O ATOM 900 CB HIS B 12 16.246 -4.254 -5.764 1.00 0.00 C ATOM 901 CG HIS B 12 15.970 -5.392 -4.825 1.00 0.00 C ATOM 902 ND1 HIS B 12 16.096 -5.472 -3.483 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 15.511 -6.624 -5.241 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 15.715 -6.737 -3.113 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 15.366 -7.413 -4.192 1.00 0.00 N flip ATOM 0 H HIS B 12 16.481 -1.782 -5.558 1.00 0.00 H new ATOM 0 HA HIS B 12 14.614 -3.530 -6.939 1.00 0.00 H new ATOM 0 HB2 HIS B 12 16.538 -4.667 -6.730 1.00 0.00 H new ATOM 0 HB3 HIS B 12 17.101 -3.694 -5.385 1.00 0.00 H new ATOM 0 HD1 HIS B 12 16.415 -4.730 -2.860 1.00 0.00 H new ATOM 0 HD2 HIS B 12 15.303 -6.900 -6.264 1.00 0.00 H new ATOM 0 HE1 HIS B 12 15.703 -7.118 -2.103 1.00 0.00 H new ATOM 914 N HIS B 13 14.311 -2.940 -3.692 1.00 0.00 N ATOM 915 CA HIS B 13 13.338 -2.984 -2.611 1.00 0.00 C ATOM 916 C HIS B 13 12.161 -2.078 -2.940 1.00 0.00 C ATOM 917 O HIS B 13 11.040 -2.317 -2.499 1.00 0.00 O ATOM 918 CB HIS B 13 13.955 -2.548 -1.284 1.00 0.00 C ATOM 919 CG HIS B 13 15.049 -3.435 -0.789 1.00 0.00 C ATOM 920 ND1 HIS B 13 15.076 -4.798 -0.994 1.00 0.00 N ATOM 921 CD2 HIS B 13 16.157 -3.141 -0.074 1.00 0.00 C ATOM 922 CE1 HIS B 13 16.156 -5.305 -0.425 1.00 0.00 C ATOM 923 NE2 HIS B 13 16.828 -4.320 0.139 1.00 0.00 N ATOM 0 H HIS B 13 15.220 -2.554 -3.436 1.00 0.00 H new ATOM 0 HA HIS B 13 13.000 -4.015 -2.509 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.346 -1.537 -1.395 1.00 0.00 H new ATOM 0 HB3 HIS B 13 13.170 -2.505 -0.529 1.00 0.00 H new ATOM 0 HD2 HIS B 13 16.459 -2.161 0.266 1.00 0.00 H new ATOM 0 HE1 HIS B 13 16.440 -6.347 -0.422 1.00 0.00 H new ATOM 0 HE2 HIS B 13 17.705 -4.418 0.651 1.00 0.00 H new ATOM 932 N ALA B 14 12.427 -1.035 -3.725 1.00 0.00 N ATOM 933 CA ALA B 14 11.390 -0.094 -4.120 1.00 0.00 C ATOM 934 C ALA B 14 10.351 -0.784 -4.993 1.00 0.00 C ATOM 935 O ALA B 14 9.150 -0.693 -4.738 1.00 0.00 O ATOM 936 CB ALA B 14 12.000 1.091 -4.854 1.00 0.00 C ATOM 0 H ALA B 14 13.353 -0.824 -4.098 1.00 0.00 H new ATOM 0 HA ALA B 14 10.896 0.274 -3.221 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.211 1.786 -5.143 1.00 0.00 H new ATOM 0 HB2 ALA B 14 12.709 1.599 -4.200 1.00 0.00 H new ATOM 0 HB3 ALA B 14 12.518 0.739 -5.746 1.00 0.00 H new ATOM 942 N LYS B 15 10.823 -1.484 -6.020 1.00 0.00 N ATOM 943 CA LYS B 15 9.932 -2.201 -6.921 1.00 0.00 C ATOM 944 C LYS B 15 9.085 -3.196 -6.137 1.00 0.00 C ATOM 945 O LYS B 15 7.937 -3.464 -6.486 1.00 0.00 O ATOM 946 CB LYS B 15 10.735 -2.930 -8.000 1.00 0.00 C ATOM 947 CG LYS B 15 10.666 -2.262 -9.363 1.00 0.00 C ATOM 948 CD LYS B 15 11.558 -2.967 -10.373 1.00 0.00 C ATOM 949 CE LYS B 15 10.738 -3.674 -11.441 1.00 0.00 C ATOM 950 NZ LYS B 15 10.187 -4.968 -10.953 1.00 0.00 N ATOM 0 H LYS B 15 11.814 -1.569 -6.247 1.00 0.00 H new ATOM 0 HA LYS B 15 9.274 -1.480 -7.406 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.777 -2.991 -7.687 1.00 0.00 H new ATOM 0 HB3 LYS B 15 10.367 -3.953 -8.086 1.00 0.00 H new ATOM 0 HG2 LYS B 15 9.636 -2.266 -9.720 1.00 0.00 H new ATOM 0 HG3 LYS B 15 10.969 -1.219 -9.274 1.00 0.00 H new ATOM 0 HD2 LYS B 15 12.222 -2.241 -10.843 1.00 0.00 H new ATOM 0 HD3 LYS B 15 12.190 -3.691 -9.859 1.00 0.00 H new ATOM 0 HE2 LYS B 15 9.920 -3.027 -11.757 1.00 0.00 H new ATOM 0 HE3 LYS B 15 11.361 -3.852 -12.318 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 9.635 -5.418 -11.711 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 10.969 -5.595 -10.675 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 9.572 -4.796 -10.132 1.00 0.00 H new ATOM 964 N GLU B 16 9.666 -3.735 -5.068 1.00 0.00 N ATOM 965 CA GLU B 16 8.970 -4.697 -4.223 1.00 0.00 C ATOM 966 C GLU B 16 7.773 -4.051 -3.531 1.00 0.00 C ATOM 967 O GLU B 16 6.657 -4.566 -3.595 1.00 0.00 O ATOM 968 CB GLU B 16 9.928 -5.278 -3.180 1.00 0.00 C ATOM 969 CG GLU B 16 10.430 -6.670 -3.524 1.00 0.00 C ATOM 970 CD GLU B 16 11.935 -6.795 -3.398 1.00 0.00 C ATOM 971 OE1 GLU B 16 12.653 -6.006 -4.047 1.00 0.00 O ATOM 972 OE2 GLU B 16 12.396 -7.683 -2.649 1.00 0.00 O ATOM 0 H GLU B 16 10.617 -3.521 -4.768 1.00 0.00 H new ATOM 0 HA GLU B 16 8.604 -5.503 -4.859 1.00 0.00 H new ATOM 0 HB2 GLU B 16 10.782 -4.610 -3.071 1.00 0.00 H new ATOM 0 HB3 GLU B 16 9.424 -5.311 -2.214 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.953 -7.397 -2.867 1.00 0.00 H new ATOM 0 HG3 GLU B 16 10.133 -6.918 -4.543 1.00 0.00 H new ATOM 979 N ILE B 17 8.009 -2.920 -2.870 1.00 0.00 N ATOM 980 CA ILE B 17 6.943 -2.211 -2.168 1.00 0.00 C ATOM 981 C ILE B 17 5.856 -1.756 -3.143 1.00 0.00 C ATOM 982 O ILE B 17 4.716 -1.519 -2.747 1.00 0.00 O ATOM 983 CB ILE B 17 7.498 -0.999 -1.365 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.638 0.256 -2.241 1.00 0.00 C ATOM 985 CG2 ILE B 17 8.844 -1.345 -0.750 1.00 0.00 C ATOM 986 CD1 ILE B 17 6.515 1.251 -2.054 1.00 0.00 C ATOM 0 H ILE B 17 8.925 -2.477 -2.806 1.00 0.00 H new ATOM 0 HA ILE B 17 6.499 -2.908 -1.457 1.00 0.00 H new ATOM 0 HB ILE B 17 6.779 -0.779 -0.576 1.00 0.00 H new ATOM 0 HG12 ILE B 17 8.586 0.744 -2.014 1.00 0.00 H new ATOM 0 HG13 ILE B 17 7.676 -0.044 -3.288 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.220 -0.488 -0.191 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.729 -2.195 -0.077 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.550 -1.601 -1.540 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.679 2.111 -2.703 1.00 0.00 H new ATOM 0 HD12 ILE B 17 5.566 0.780 -2.309 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.490 1.580 -1.015 1.00 0.00 H new ATOM 998 N GLU B 18 6.220 -1.636 -4.417 1.00 0.00 N ATOM 999 CA GLU B 18 5.275 -1.214 -5.442 1.00 0.00 C ATOM 1000 C GLU B 18 4.335 -2.356 -5.802 1.00 0.00 C ATOM 1001 O GLU B 18 3.146 -2.145 -6.043 1.00 0.00 O ATOM 1002 CB GLU B 18 6.018 -0.732 -6.690 1.00 0.00 C ATOM 1003 CG GLU B 18 5.099 -0.359 -7.842 1.00 0.00 C ATOM 1004 CD GLU B 18 4.023 0.628 -7.434 1.00 0.00 C ATOM 1005 OE1 GLU B 18 3.239 0.307 -6.516 1.00 0.00 O ATOM 1006 OE2 GLU B 18 3.963 1.722 -8.033 1.00 0.00 O ATOM 0 H GLU B 18 7.161 -1.825 -4.762 1.00 0.00 H new ATOM 0 HA GLU B 18 4.686 -0.387 -5.045 1.00 0.00 H new ATOM 0 HB2 GLU B 18 6.627 0.133 -6.428 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.701 -1.515 -7.020 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.692 0.069 -8.651 1.00 0.00 H new ATOM 0 HG3 GLU B 18 4.629 -1.261 -8.234 1.00 0.00 H new ATOM 1013 N ARG B 19 4.874 -3.571 -5.827 1.00 0.00 N ATOM 1014 CA ARG B 19 4.080 -4.750 -6.145 1.00 0.00 C ATOM 1015 C ARG B 19 3.031 -4.983 -5.065 1.00 0.00 C ATOM 1016 O ARG B 19 1.838 -5.122 -5.356 1.00 0.00 O ATOM 1017 CB ARG B 19 4.980 -5.981 -6.278 1.00 0.00 C ATOM 1018 CG ARG B 19 4.220 -7.260 -6.591 1.00 0.00 C ATOM 1019 CD ARG B 19 5.024 -8.492 -6.211 1.00 0.00 C ATOM 1020 NE ARG B 19 4.381 -9.259 -5.148 1.00 0.00 N ATOM 1021 CZ ARG B 19 4.639 -10.540 -4.904 1.00 0.00 C ATOM 1022 NH1 ARG B 19 5.525 -11.192 -5.645 1.00 0.00 N ATOM 1023 NH2 ARG B 19 4.012 -11.169 -3.920 1.00 0.00 N ATOM 0 H ARG B 19 5.856 -3.764 -5.631 1.00 0.00 H new ATOM 0 HA ARG B 19 3.576 -4.583 -7.097 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.713 -5.802 -7.065 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.536 -6.116 -5.350 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.272 -7.262 -6.053 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.983 -7.293 -7.654 1.00 0.00 H new ATOM 0 HD2 ARG B 19 5.152 -9.126 -7.088 1.00 0.00 H new ATOM 0 HD3 ARG B 19 6.020 -8.189 -5.888 1.00 0.00 H new ATOM 0 HE ARG B 19 3.695 -8.785 -4.560 1.00 0.00 H new ATOM 0 HH11 ARG B 19 6.009 -10.710 -6.403 1.00 0.00 H new ATOM 0 HH12 ARG B 19 5.722 -12.175 -5.457 1.00 0.00 H new ATOM 0 HH21 ARG B 19 3.330 -10.670 -3.349 1.00 0.00 H new ATOM 0 HH22 ARG B 19 4.211 -12.152 -3.734 1.00 0.00 H new ATOM 1037 N LEU B 20 3.477 -5.008 -3.813 1.00 0.00 N ATOM 1038 CA LEU B 20 2.567 -5.205 -2.699 1.00 0.00 C ATOM 1039 C LEU B 20 1.531 -4.092 -2.681 1.00 0.00 C ATOM 1040 O LEU B 20 0.342 -4.338 -2.485 1.00 0.00 O ATOM 1041 CB LEU B 20 3.334 -5.235 -1.375 1.00 0.00 C ATOM 1042 CG LEU B 20 4.697 -5.925 -1.432 1.00 0.00 C ATOM 1043 CD1 LEU B 20 5.246 -6.136 -0.029 1.00 0.00 C ATOM 1044 CD2 LEU B 20 4.593 -7.250 -2.171 1.00 0.00 C ATOM 0 H LEU B 20 4.456 -4.895 -3.549 1.00 0.00 H new ATOM 0 HA LEU B 20 2.062 -6.163 -2.823 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.477 -4.210 -1.032 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.720 -5.738 -0.628 1.00 0.00 H new ATOM 0 HG LEU B 20 5.387 -5.281 -1.978 1.00 0.00 H new ATOM 0 HD11 LEU B 20 6.217 -6.628 -0.088 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.358 -5.172 0.467 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.557 -6.759 0.541 1.00 0.00 H new ATOM 0 HD21 LEU B 20 5.572 -7.727 -2.202 1.00 0.00 H new ATOM 0 HD22 LEU B 20 3.888 -7.901 -1.653 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.243 -7.073 -3.188 1.00 0.00 H new ATOM 1056 N GLN B 21 1.996 -2.864 -2.904 1.00 0.00 N ATOM 1057 CA GLN B 21 1.118 -1.701 -2.929 1.00 0.00 C ATOM 1058 C GLN B 21 0.081 -1.844 -4.034 1.00 0.00 C ATOM 1059 O GLN B 21 -1.030 -1.325 -3.928 1.00 0.00 O ATOM 1060 CB GLN B 21 1.933 -0.424 -3.138 1.00 0.00 C ATOM 1061 CG GLN B 21 1.077 0.822 -3.305 1.00 0.00 C ATOM 1062 CD GLN B 21 1.305 1.838 -2.203 1.00 0.00 C ATOM 1063 OE1 GLN B 21 0.870 1.505 -0.993 1.00 0.00 O flip ATOM 1064 NE2 GLN B 21 1.864 2.909 -2.437 1.00 0.00 N flip ATOM 0 H GLN B 21 2.980 -2.651 -3.070 1.00 0.00 H new ATOM 0 HA GLN B 21 0.603 -1.637 -1.970 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.600 -0.285 -2.287 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.562 -0.544 -4.020 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.295 1.282 -4.269 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.025 0.537 -3.319 1.00 0.00 H new ATOM 0 HE21 GLN B 21 2.182 3.123 -3.382 1.00 0.00 H new ATOM 0 HE22 GLN B 21 2.010 3.583 -1.686 1.00 0.00 H new ATOM 1073 N LYS B 22 0.450 -2.562 -5.090 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.452 -2.786 -6.211 1.00 0.00 C ATOM 1075 C LYS B 22 -1.670 -3.573 -5.749 1.00 0.00 C ATOM 1076 O LYS B 22 -2.809 -3.209 -6.042 1.00 0.00 O ATOM 1077 CB LYS B 22 0.268 -3.539 -7.331 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.516 -3.590 -8.632 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.686 -5.018 -9.123 1.00 0.00 C ATOM 1080 CE LYS B 22 -1.567 -5.829 -8.184 1.00 0.00 C ATOM 1081 NZ LYS B 22 -1.753 -7.225 -8.664 1.00 0.00 N ATOM 0 H LYS B 22 1.367 -2.998 -5.192 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.779 -1.820 -6.596 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.232 -3.064 -7.516 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.473 -4.557 -7.000 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.496 -3.135 -8.486 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.001 -3.002 -9.392 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -1.125 -5.011 -10.121 1.00 0.00 H new ATOM 0 HD3 LYS B 22 0.291 -5.493 -9.208 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -1.121 -5.844 -7.190 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -2.539 -5.345 -8.090 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -2.359 -7.744 -7.997 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -2.202 -7.213 -9.602 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -0.828 -7.696 -8.729 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.420 -4.653 -5.015 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.498 -5.491 -4.500 1.00 0.00 C ATOM 1097 C GLU B 23 -3.430 -4.681 -3.600 1.00 0.00 C ATOM 1098 O GLU B 23 -4.655 -4.713 -3.760 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.924 -6.677 -3.721 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.470 -8.022 -4.171 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.792 -9.188 -3.480 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -0.594 -9.066 -3.148 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -2.459 -10.222 -3.268 1.00 0.00 O ATOM 0 H GLU B 23 -0.483 -4.968 -4.764 1.00 0.00 H new ATOM 0 HA GLU B 23 -3.071 -5.866 -5.348 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.839 -6.680 -3.828 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -2.139 -6.543 -2.661 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -3.541 -8.060 -3.972 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.342 -8.119 -5.249 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.844 -3.944 -2.659 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.635 -3.124 -1.748 1.00 0.00 C ATOM 1112 C ILE B 24 -4.430 -2.086 -2.541 1.00 0.00 C ATOM 1113 O ILE B 24 -5.490 -1.636 -2.108 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.768 -2.438 -0.637 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.367 -1.000 -1.003 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.524 -3.256 -0.330 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.360 0.033 -0.521 1.00 0.00 C ATOM 0 H ILE B 24 -1.836 -3.898 -2.509 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.325 -3.788 -1.228 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.396 -2.390 0.253 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.388 -0.782 -0.575 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.266 -0.921 -2.086 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.942 -2.756 0.444 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.817 -4.246 0.019 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.920 -3.353 -1.232 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.020 1.027 -0.810 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.334 -0.162 -0.969 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.443 -0.020 0.565 1.00 0.00 H new ATOM 1129 N GLU B 25 -3.905 -1.720 -3.709 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.560 -0.749 -4.572 1.00 0.00 C ATOM 1131 C GLU B 25 -5.839 -1.340 -5.144 1.00 0.00 C ATOM 1132 O GLU B 25 -6.839 -0.643 -5.309 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.625 -0.322 -5.705 1.00 0.00 C ATOM 1134 CG GLU B 25 -3.119 1.105 -5.573 1.00 0.00 C ATOM 1135 CD GLU B 25 -1.931 1.387 -6.472 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -0.783 1.181 -6.022 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -2.147 1.815 -7.624 1.00 0.00 O ATOM 0 H GLU B 25 -3.026 -2.084 -4.077 1.00 0.00 H new ATOM 0 HA GLU B 25 -4.810 0.131 -3.979 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -2.772 -1.000 -5.735 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.149 -0.426 -6.655 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -3.926 1.797 -5.815 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -2.839 1.293 -4.537 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.802 -2.638 -5.429 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.964 -3.332 -5.963 1.00 0.00 C ATOM 1146 C ARG B 26 -8.104 -3.273 -4.956 1.00 0.00 C ATOM 1147 O ARG B 26 -9.236 -2.917 -5.296 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.621 -4.788 -6.285 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.772 -5.561 -6.906 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.704 -7.039 -6.557 1.00 0.00 C ATOM 1151 NE ARG B 26 -8.317 -7.873 -7.587 1.00 0.00 N ATOM 1152 CZ ARG B 26 -8.649 -9.147 -7.401 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -8.428 -9.728 -6.231 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -9.204 -9.839 -8.387 1.00 0.00 N ATOM 0 H ARG B 26 -4.980 -3.228 -5.299 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.273 -2.841 -6.886 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.770 -4.810 -6.966 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.309 -5.290 -5.369 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.719 -5.147 -6.558 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -7.750 -5.441 -7.989 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.663 -7.333 -6.425 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -8.207 -7.210 -5.605 1.00 0.00 H new ATOM 0 HE ARG B 26 -8.501 -7.455 -8.499 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -8.002 -9.198 -5.471 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -8.684 -10.705 -6.091 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -9.376 -9.394 -9.288 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -9.458 -10.816 -8.244 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.793 -3.600 -3.704 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.788 -3.559 -2.647 1.00 0.00 C ATOM 1170 C HIS B 27 -9.224 -2.120 -2.403 1.00 0.00 C ATOM 1171 O HIS B 27 -10.350 -1.858 -1.979 1.00 0.00 O ATOM 1172 CB HIS B 27 -8.224 -4.168 -1.363 1.00 0.00 C ATOM 1173 CG HIS B 27 -9.056 -5.286 -0.816 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -8.969 -6.625 -1.002 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -10.128 -5.087 0.027 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -9.980 -7.201 -0.274 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -10.665 -6.253 0.338 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.864 -3.894 -3.402 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.655 -4.144 -2.954 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -7.217 -4.537 -1.557 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.137 -3.387 -0.608 1.00 0.00 H new ATOM 0 HD1 HIS B 27 -8.281 -7.113 -1.575 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -10.475 -4.127 0.379 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -10.183 -8.260 -0.212 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.317 -1.187 -2.688 1.00 0.00 N ATOM 1187 CA LYS B 28 -8.591 0.232 -2.518 1.00 0.00 C ATOM 1188 C LYS B 28 -9.451 0.758 -3.663 1.00 0.00 C ATOM 1189 O LYS B 28 -10.084 1.806 -3.543 1.00 0.00 O ATOM 1190 CB LYS B 28 -7.281 1.019 -2.445 1.00 0.00 C ATOM 1191 CG LYS B 28 -7.479 2.520 -2.308 1.00 0.00 C ATOM 1192 CD LYS B 28 -6.827 3.274 -3.455 1.00 0.00 C ATOM 1193 CE LYS B 28 -5.360 2.905 -3.600 1.00 0.00 C ATOM 1194 NZ LYS B 28 -4.545 4.049 -4.093 1.00 0.00 N ATOM 0 H LYS B 28 -7.382 -1.394 -3.039 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.138 0.364 -1.585 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -6.698 0.659 -1.598 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -6.696 0.819 -3.343 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -8.545 2.747 -2.281 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.057 2.859 -1.362 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -7.353 3.052 -4.384 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -6.919 4.347 -3.286 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -4.973 2.572 -2.637 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -5.263 2.067 -4.290 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -3.551 3.756 -4.178 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -4.898 4.351 -5.024 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -4.616 4.841 -3.422 1.00 0.00 H new ATOM 1208 N GLN B 29 -9.474 0.024 -4.773 1.00 0.00 N ATOM 1209 CA GLN B 29 -10.262 0.420 -5.932 1.00 0.00 C ATOM 1210 C GLN B 29 -11.731 0.082 -5.720 1.00 0.00 C ATOM 1211 O GLN B 29 -12.614 0.873 -6.052 1.00 0.00 O ATOM 1212 CB GLN B 29 -9.740 -0.273 -7.192 1.00 0.00 C ATOM 1213 CG GLN B 29 -10.531 0.067 -8.445 1.00 0.00 C ATOM 1214 CD GLN B 29 -9.717 -0.111 -9.713 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.640 0.792 -10.546 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -9.106 -1.280 -9.865 1.00 0.00 N ATOM 0 H GLN B 29 -8.956 -0.847 -4.892 1.00 0.00 H new ATOM 0 HA GLN B 29 -10.168 1.498 -6.059 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -8.697 0.005 -7.344 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -9.763 -1.352 -7.039 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.417 -0.566 -8.494 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -10.879 1.098 -8.382 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -9.197 -2.000 -9.149 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -8.545 -1.458 -10.698 1.00 0.00 H new ATOM 1225 N SER B 30 -11.985 -1.096 -5.161 1.00 0.00 N ATOM 1226 CA SER B 30 -13.352 -1.531 -4.901 1.00 0.00 C ATOM 1227 C SER B 30 -13.974 -0.721 -3.767 1.00 0.00 C ATOM 1228 O SER B 30 -15.147 -0.349 -3.826 1.00 0.00 O ATOM 1229 CB SER B 30 -13.382 -3.023 -4.555 1.00 0.00 C ATOM 1230 OG SER B 30 -12.151 -3.442 -3.992 1.00 0.00 O ATOM 0 H SER B 30 -11.267 -1.763 -4.881 1.00 0.00 H new ATOM 0 HA SER B 30 -13.936 -1.365 -5.806 1.00 0.00 H new ATOM 0 HB2 SER B 30 -14.192 -3.220 -3.853 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.591 -3.604 -5.454 1.00 0.00 H new ATOM 0 HG SER B 30 -12.197 -4.397 -3.779 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.181 -0.456 -2.733 1.00 0.00 N ATOM 1237 CA ILE B 31 -13.653 0.306 -1.583 1.00 0.00 C ATOM 1238 C ILE B 31 -13.792 1.788 -1.916 1.00 0.00 C ATOM 1239 O ILE B 31 -14.684 2.466 -1.406 1.00 0.00 O ATOM 1240 CB ILE B 31 -12.705 0.137 -0.382 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.345 0.721 0.900 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.345 0.754 -0.698 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -12.749 2.027 1.399 1.00 0.00 C ATOM 0 H ILE B 31 -12.209 -0.758 -2.669 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.635 -0.087 -1.320 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.540 -0.924 -0.193 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -14.408 0.875 0.715 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -13.264 -0.021 1.695 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -10.681 0.629 0.158 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -10.913 0.258 -1.567 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -11.468 1.816 -0.910 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -13.272 2.345 2.301 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -11.692 1.882 1.624 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -12.854 2.792 0.630 1.00 0.00 H new