USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 12 HIS :FLIP no HD1:sc= -3.93 F(o=-8.9!,f=-7.6) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.67 K(o=-7.6,f=-10!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -2.6 F(o=-3.2!,f=-2.6) 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 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 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS :FLIP no HD1:sc= -2.86 F(o=-3.4!,f=-2.9) 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 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.499 -2.870 3.187 1.00 0.00 N ATOM 205 CA HIS A 13 -12.621 -2.359 2.143 1.00 0.00 C ATOM 206 C HIS A 13 -11.939 -1.081 2.611 1.00 0.00 C ATOM 207 O HIS A 13 -10.818 -0.778 2.204 1.00 0.00 O ATOM 208 CB HIS A 13 -13.399 -2.084 0.855 1.00 0.00 C ATOM 209 CG HIS A 13 -14.269 -3.216 0.411 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.891 -4.540 0.496 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.504 -3.213 -0.143 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.857 -5.301 0.012 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.846 -4.521 -0.380 1.00 0.00 N ATOM 0 HA HIS A 13 -11.867 -3.119 1.936 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.019 -1.199 1.000 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.692 -1.850 0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.108 -2.344 -0.358 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.840 -6.379 -0.052 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.723 -4.839 -0.793 1.00 0.00 H new ATOM 222 N ALA A 14 -12.625 -0.335 3.473 1.00 0.00 N ATOM 223 CA ALA A 14 -12.085 0.909 4.004 1.00 0.00 C ATOM 224 C ALA A 14 -10.852 0.635 4.851 1.00 0.00 C ATOM 225 O ALA A 14 -9.795 1.226 4.641 1.00 0.00 O ATOM 226 CB ALA A 14 -13.141 1.642 4.819 1.00 0.00 C ATOM 0 H ALA A 14 -13.555 -0.572 3.817 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.793 1.544 3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.721 2.569 5.209 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.997 1.870 4.184 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.462 1.012 5.649 1.00 0.00 H new ATOM 232 N LYS A 15 -10.991 -0.282 5.803 1.00 0.00 N ATOM 233 CA LYS A 15 -9.882 -0.648 6.671 1.00 0.00 C ATOM 234 C LYS A 15 -8.764 -1.303 5.863 1.00 0.00 C ATOM 235 O LYS A 15 -7.611 -1.336 6.294 1.00 0.00 O ATOM 236 CB LYS A 15 -10.358 -1.599 7.772 1.00 0.00 C ATOM 237 CG LYS A 15 -10.993 -0.888 8.956 1.00 0.00 C ATOM 238 CD LYS A 15 -10.480 -1.439 10.276 1.00 0.00 C ATOM 239 CE LYS A 15 -10.688 -0.449 11.411 1.00 0.00 C ATOM 240 NZ LYS A 15 -9.560 0.518 11.518 1.00 0.00 N ATOM 0 H LYS A 15 -11.859 -0.783 5.991 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.494 0.260 7.133 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.079 -2.299 7.350 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.511 -2.188 8.124 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.779 0.179 8.898 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -12.076 -0.999 8.910 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.994 -2.372 10.507 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.419 -1.674 10.186 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.619 0.095 11.252 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.792 -0.991 12.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.740 1.176 12.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.675 0.001 11.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.476 1.053 10.630 1.00 0.00 H new ATOM 254 N GLU A 16 -9.114 -1.824 4.687 1.00 0.00 N ATOM 255 CA GLU A 16 -8.142 -2.477 3.820 1.00 0.00 C ATOM 256 C GLU A 16 -7.285 -1.452 3.084 1.00 0.00 C ATOM 257 O GLU A 16 -6.097 -1.678 2.858 1.00 0.00 O ATOM 258 CB GLU A 16 -8.853 -3.383 2.813 1.00 0.00 C ATOM 259 CG GLU A 16 -9.296 -4.713 3.397 1.00 0.00 C ATOM 260 CD GLU A 16 -8.263 -5.806 3.206 1.00 0.00 C ATOM 261 OE1 GLU A 16 -7.645 -5.855 2.122 1.00 0.00 O ATOM 262 OE2 GLU A 16 -8.074 -6.615 4.139 1.00 0.00 O ATOM 0 H GLU A 16 -10.064 -1.805 4.316 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.488 -3.083 4.446 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.725 -2.860 2.419 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.186 -3.570 1.971 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.497 -4.590 4.461 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.232 -5.017 2.929 1.00 0.00 H new ATOM 269 N ILE A 17 -7.890 -0.328 2.706 1.00 0.00 N ATOM 270 CA ILE A 17 -7.166 0.720 1.994 1.00 0.00 C ATOM 271 C ILE A 17 -6.207 1.455 2.931 1.00 0.00 C ATOM 272 O ILE A 17 -5.115 1.859 2.527 1.00 0.00 O ATOM 273 CB ILE A 17 -8.142 1.718 1.313 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.634 2.799 2.287 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.331 0.970 0.730 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.838 4.084 2.215 1.00 0.00 C ATOM 0 H ILE A 17 -8.874 -0.121 2.880 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.578 0.241 1.211 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.593 2.217 0.514 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.681 3.017 2.076 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.588 2.409 3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -10.009 1.679 0.255 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.981 0.251 -0.010 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.856 0.444 1.527 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.241 4.802 2.929 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.795 3.880 2.455 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.905 4.497 1.209 1.00 0.00 H new ATOM 288 N GLU A 18 -6.622 1.619 4.183 1.00 0.00 N ATOM 289 CA GLU A 18 -5.800 2.299 5.176 1.00 0.00 C ATOM 290 C GLU A 18 -4.664 1.395 5.640 1.00 0.00 C ATOM 291 O GLU A 18 -3.539 1.850 5.848 1.00 0.00 O ATOM 292 CB GLU A 18 -6.652 2.724 6.373 1.00 0.00 C ATOM 293 CG GLU A 18 -7.811 3.635 6.002 1.00 0.00 C ATOM 294 CD GLU A 18 -8.907 3.640 7.050 1.00 0.00 C ATOM 295 OE1 GLU A 18 -8.980 2.674 7.838 1.00 0.00 O ATOM 296 OE2 GLU A 18 -9.693 4.610 7.082 1.00 0.00 O ATOM 0 H GLU A 18 -7.522 1.290 4.533 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.372 3.189 4.714 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.044 1.833 6.864 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.017 3.234 7.097 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.440 4.651 5.864 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.228 3.316 5.047 1.00 0.00 H new ATOM 303 N ARG A 19 -4.966 0.110 5.795 1.00 0.00 N ATOM 304 CA ARG A 19 -3.969 -0.858 6.228 1.00 0.00 C ATOM 305 C ARG A 19 -2.921 -1.067 5.144 1.00 0.00 C ATOM 306 O ARG A 19 -1.743 -1.279 5.436 1.00 0.00 O ATOM 307 CB ARG A 19 -4.636 -2.191 6.576 1.00 0.00 C ATOM 308 CG ARG A 19 -5.219 -2.231 7.979 1.00 0.00 C ATOM 309 CD ARG A 19 -4.275 -2.914 8.956 1.00 0.00 C ATOM 310 NE ARG A 19 -4.991 -3.744 9.920 1.00 0.00 N ATOM 311 CZ ARG A 19 -5.712 -4.808 9.582 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.809 -5.169 8.311 1.00 0.00 N ATOM 313 NH2 ARG A 19 -6.334 -5.513 10.517 1.00 0.00 N ATOM 0 H ARG A 19 -5.892 -0.283 5.627 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.477 -0.467 7.119 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.430 -2.390 5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.904 -2.992 6.473 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.423 -1.215 8.318 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.172 -2.759 7.963 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.566 -3.530 8.404 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.695 -2.159 9.488 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.935 -3.494 10.907 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.330 -4.630 7.590 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.363 -5.986 8.054 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.259 -5.239 11.497 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.887 -6.329 10.257 1.00 0.00 H new ATOM 327 N LEU A 20 -3.352 -0.995 3.889 1.00 0.00 N ATOM 328 CA LEU A 20 -2.444 -1.166 2.768 1.00 0.00 C ATOM 329 C LEU A 20 -1.452 -0.013 2.720 1.00 0.00 C ATOM 330 O LEU A 20 -0.254 -0.219 2.533 1.00 0.00 O ATOM 331 CB LEU A 20 -3.224 -1.245 1.454 1.00 0.00 C ATOM 332 CG LEU A 20 -2.922 -2.474 0.595 1.00 0.00 C ATOM 333 CD1 LEU A 20 -3.802 -2.489 -0.644 1.00 0.00 C ATOM 334 CD2 LEU A 20 -1.451 -2.503 0.207 1.00 0.00 C ATOM 0 H LEU A 20 -4.322 -0.820 3.626 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.897 -2.099 2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.290 -1.232 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.012 -0.350 0.869 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.141 -3.366 1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.573 -3.371 -1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.850 -2.516 -0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.615 -1.592 -1.234 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.253 -3.384 -0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.207 -1.605 -0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.838 -2.541 1.107 1.00 0.00 H new ATOM 346 N GLN A 21 -1.963 1.203 2.894 1.00 0.00 N ATOM 347 CA GLN A 21 -1.125 2.395 2.876 1.00 0.00 C ATOM 348 C GLN A 21 -0.016 2.293 3.916 1.00 0.00 C ATOM 349 O GLN A 21 1.141 2.605 3.637 1.00 0.00 O ATOM 350 CB GLN A 21 -1.972 3.644 3.136 1.00 0.00 C ATOM 351 CG GLN A 21 -1.175 4.938 3.099 1.00 0.00 C ATOM 352 CD GLN A 21 -2.021 6.130 2.698 1.00 0.00 C ATOM 353 OE1 GLN A 21 -2.456 6.911 3.544 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.259 6.277 1.399 1.00 0.00 N ATOM 0 H GLN A 21 -2.954 1.387 3.049 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.668 2.474 1.890 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.767 3.695 2.392 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.453 3.551 4.110 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.739 5.120 4.081 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.348 4.831 2.397 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.879 5.606 0.732 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.822 7.061 1.069 1.00 0.00 H new ATOM 363 N LYS A 22 -0.374 1.853 5.117 1.00 0.00 N ATOM 364 CA LYS A 22 0.596 1.708 6.195 1.00 0.00 C ATOM 365 C LYS A 22 1.675 0.698 5.818 1.00 0.00 C ATOM 366 O LYS A 22 2.841 0.855 6.178 1.00 0.00 O ATOM 367 CB LYS A 22 -0.100 1.272 7.485 1.00 0.00 C ATOM 368 CG LYS A 22 0.845 1.119 8.665 1.00 0.00 C ATOM 369 CD LYS A 22 0.701 -0.245 9.321 1.00 0.00 C ATOM 370 CE LYS A 22 1.591 -1.280 8.654 1.00 0.00 C ATOM 371 NZ LYS A 22 1.483 -2.612 9.311 1.00 0.00 N ATOM 0 H LYS A 22 -1.327 1.591 5.368 1.00 0.00 H new ATOM 0 HA LYS A 22 1.068 2.677 6.359 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.868 2.003 7.738 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.607 0.323 7.311 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.873 1.256 8.329 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.643 1.900 9.398 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.957 -0.170 10.378 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.339 -0.568 9.267 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.317 -1.371 7.603 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.627 -0.943 8.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.105 -3.290 8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.768 -2.532 10.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.500 -2.946 9.258 1.00 0.00 H new ATOM 385 N GLU A 23 1.275 -0.339 5.091 1.00 0.00 N ATOM 386 CA GLU A 23 2.206 -1.377 4.664 1.00 0.00 C ATOM 387 C GLU A 23 3.237 -0.823 3.683 1.00 0.00 C ATOM 388 O GLU A 23 4.416 -1.181 3.739 1.00 0.00 O ATOM 389 CB GLU A 23 1.446 -2.538 4.019 1.00 0.00 C ATOM 390 CG GLU A 23 2.310 -3.763 3.762 1.00 0.00 C ATOM 391 CD GLU A 23 1.727 -5.024 4.369 1.00 0.00 C ATOM 392 OE1 GLU A 23 1.194 -4.949 5.496 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.804 -6.087 3.717 1.00 0.00 O ATOM 0 H GLU A 23 0.313 -0.483 4.785 1.00 0.00 H new ATOM 0 HA GLU A 23 2.733 -1.739 5.547 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.614 -2.820 4.664 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.018 -2.201 3.075 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.427 -3.902 2.687 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.306 -3.593 4.172 1.00 0.00 H new ATOM 400 N ILE A 24 2.791 0.053 2.788 1.00 0.00 N ATOM 401 CA ILE A 24 3.690 0.649 1.803 1.00 0.00 C ATOM 402 C ILE A 24 4.767 1.478 2.506 1.00 0.00 C ATOM 403 O ILE A 24 5.938 1.447 2.128 1.00 0.00 O ATOM 404 CB ILE A 24 2.928 1.505 0.739 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.841 2.988 1.129 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.529 0.952 0.500 1.00 0.00 C ATOM 407 CD1 ILE A 24 4.078 3.774 0.746 1.00 0.00 C ATOM 0 H ILE A 24 1.822 0.364 2.723 1.00 0.00 H new ATOM 0 HA ILE A 24 4.168 -0.167 1.260 1.00 0.00 H new ATOM 0 HB ILE A 24 3.506 1.440 -0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.970 3.434 0.648 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.686 3.067 2.205 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.018 1.564 -0.244 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.600 -0.074 0.139 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.966 0.970 1.433 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.956 4.814 1.048 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.948 3.350 1.248 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.221 3.724 -0.333 1.00 0.00 H new ATOM 419 N GLU A 25 4.354 2.212 3.537 1.00 0.00 N ATOM 420 CA GLU A 25 5.275 3.041 4.302 1.00 0.00 C ATOM 421 C GLU A 25 6.362 2.183 4.932 1.00 0.00 C ATOM 422 O GLU A 25 7.536 2.551 4.936 1.00 0.00 O ATOM 423 CB GLU A 25 4.520 3.813 5.387 1.00 0.00 C ATOM 424 CG GLU A 25 4.478 5.314 5.148 1.00 0.00 C ATOM 425 CD GLU A 25 3.164 5.770 4.545 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.115 5.193 4.900 1.00 0.00 O ATOM 427 OE2 GLU A 25 3.183 6.707 3.718 1.00 0.00 O ATOM 0 H GLU A 25 3.387 2.248 3.860 1.00 0.00 H new ATOM 0 HA GLU A 25 5.742 3.755 3.624 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.500 3.434 5.447 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.989 3.620 6.352 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.640 5.834 6.092 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.296 5.596 4.485 1.00 0.00 H new ATOM 434 N ARG A 26 5.963 1.027 5.456 1.00 0.00 N ATOM 435 CA ARG A 26 6.907 0.108 6.078 1.00 0.00 C ATOM 436 C ARG A 26 8.013 -0.248 5.094 1.00 0.00 C ATOM 437 O ARG A 26 9.196 -0.242 5.439 1.00 0.00 O ATOM 438 CB ARG A 26 6.190 -1.159 6.546 1.00 0.00 C ATOM 439 CG ARG A 26 5.703 -1.087 7.983 1.00 0.00 C ATOM 440 CD ARG A 26 6.728 -1.660 8.949 1.00 0.00 C ATOM 441 NE ARG A 26 6.099 -2.341 10.076 1.00 0.00 N ATOM 442 CZ ARG A 26 6.761 -2.747 11.154 1.00 0.00 C ATOM 443 NH1 ARG A 26 8.068 -2.541 11.248 1.00 0.00 N ATOM 444 NH2 ARG A 26 6.117 -3.360 12.138 1.00 0.00 N ATOM 0 H ARG A 26 4.995 0.707 5.462 1.00 0.00 H new ATOM 0 HA ARG A 26 7.349 0.597 6.946 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.339 -1.347 5.892 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.866 -2.008 6.442 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.494 -0.050 8.246 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.766 -1.635 8.078 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.374 -2.359 8.418 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.364 -0.857 9.321 1.00 0.00 H new ATOM 0 HE ARG A 26 5.095 -2.515 10.034 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.566 -2.070 10.492 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.575 -2.853 12.076 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.112 -3.520 12.068 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.627 -3.671 12.965 1.00 0.00 H new ATOM 458 N HIS A 27 7.620 -0.544 3.858 1.00 0.00 N ATOM 459 CA HIS A 27 8.579 -0.888 2.819 1.00 0.00 C ATOM 460 C HIS A 27 9.458 0.315 2.499 1.00 0.00 C ATOM 461 O HIS A 27 10.607 0.167 2.082 1.00 0.00 O ATOM 462 CB HIS A 27 7.853 -1.358 1.559 1.00 0.00 C ATOM 463 CG HIS A 27 8.287 -2.713 1.090 1.00 0.00 C ATOM 464 ND1 HIS A 27 7.802 -3.946 1.374 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 9.340 -2.908 0.222 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 8.564 -4.851 0.679 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 9.484 -4.201 -0.009 1.00 0.00 N flip ATOM 0 H HIS A 27 6.646 -0.552 3.555 1.00 0.00 H new ATOM 0 HA HIS A 27 9.209 -1.700 3.181 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.780 -1.375 1.752 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.021 -0.635 0.761 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.952 -2.126 -0.203 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.432 -5.923 0.693 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.186 -4.625 -0.615 1.00 0.00 H new ATOM 476 N LYS A 28 8.907 1.508 2.703 1.00 0.00 N ATOM 477 CA LYS A 28 9.634 2.746 2.447 1.00 0.00 C ATOM 478 C LYS A 28 10.669 3.003 3.537 1.00 0.00 C ATOM 479 O LYS A 28 11.650 3.714 3.317 1.00 0.00 O ATOM 480 CB LYS A 28 8.662 3.925 2.363 1.00 0.00 C ATOM 481 CG LYS A 28 9.261 5.163 1.716 1.00 0.00 C ATOM 482 CD LYS A 28 8.848 6.429 2.448 1.00 0.00 C ATOM 483 CE LYS A 28 9.831 6.781 3.553 1.00 0.00 C ATOM 484 NZ LYS A 28 10.059 8.249 3.647 1.00 0.00 N ATOM 0 H LYS A 28 7.956 1.643 3.046 1.00 0.00 H new ATOM 0 HA LYS A 28 10.153 2.643 1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.782 3.620 1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.323 4.178 3.368 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.348 5.082 1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.941 5.222 0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.784 7.255 1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.853 6.296 2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.454 6.411 4.506 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.780 6.277 3.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.735 8.447 4.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.443 8.599 2.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.158 8.728 3.848 1.00 0.00 H new ATOM 498 N GLN A 29 10.446 2.421 4.711 1.00 0.00 N ATOM 499 CA GLN A 29 11.363 2.586 5.831 1.00 0.00 C ATOM 500 C GLN A 29 12.557 1.649 5.694 1.00 0.00 C ATOM 501 O GLN A 29 13.675 1.992 6.076 1.00 0.00 O ATOM 502 CB GLN A 29 10.642 2.322 7.154 1.00 0.00 C ATOM 503 CG GLN A 29 11.565 2.326 8.361 1.00 0.00 C ATOM 504 CD GLN A 29 10.807 2.350 9.674 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.246 1.340 10.100 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.787 3.508 10.324 1.00 0.00 N ATOM 0 H GLN A 29 9.638 1.831 4.911 1.00 0.00 H new ATOM 0 HA GLN A 29 11.725 3.614 5.824 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.870 3.079 7.295 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.137 1.358 7.097 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.202 1.442 8.330 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.222 3.194 8.309 1.00 0.00 H new ATOM 0 HE21 GLN A 29 11.266 4.320 9.934 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.293 3.585 11.213 1.00 0.00 H new ATOM 515 N SER A 30 12.314 0.465 5.142 1.00 0.00 N ATOM 516 CA SER A 30 13.375 -0.517 4.950 1.00 0.00 C ATOM 517 C SER A 30 14.243 -0.141 3.755 1.00 0.00 C ATOM 518 O SER A 30 15.458 -0.340 3.768 1.00 0.00 O ATOM 519 CB SER A 30 12.781 -1.913 4.749 1.00 0.00 C ATOM 520 OG SER A 30 12.762 -2.643 5.964 1.00 0.00 O ATOM 0 H SER A 30 11.394 0.163 4.820 1.00 0.00 H new ATOM 0 HA SER A 30 13.998 -0.526 5.844 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.767 -1.827 4.358 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.364 -2.455 4.005 1.00 0.00 H new ATOM 0 HG SER A 30 12.376 -3.530 5.807 1.00 0.00 H new ATOM 526 N ILE A 31 13.610 0.408 2.724 1.00 0.00 N ATOM 527 CA ILE A 31 14.322 0.820 1.522 1.00 0.00 C ATOM 528 C ILE A 31 15.045 2.143 1.746 1.00 0.00 C ATOM 529 O ILE A 31 16.127 2.371 1.205 1.00 0.00 O ATOM 530 CB ILE A 31 13.365 0.962 0.322 1.00 0.00 C ATOM 531 CG1 ILE A 31 14.173 1.211 -0.972 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.336 2.056 0.594 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.136 2.633 -1.505 1.00 0.00 C ATOM 0 H ILE A 31 12.605 0.578 2.698 1.00 0.00 H new ATOM 0 HA ILE A 31 15.052 0.042 1.299 1.00 0.00 H new ATOM 0 HB ILE A 31 12.811 0.034 0.181 1.00 0.00 H new ATOM 0 HG12 ILE A 31 15.212 0.938 -0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.799 0.542 -1.747 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.666 2.146 -0.261 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.758 1.799 1.482 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.848 3.005 0.756 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.735 2.697 -2.414 1.00 0.00 H new ATOM 0 HD12 ILE A 31 13.106 2.911 -1.729 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.541 3.313 -0.756 1.00 0.00 H new ATOM 545 N LYS A 32 14.443 3.008 2.557 1.00 0.00 N ATOM 546 CA LYS A 32 15.035 4.304 2.861 1.00 0.00 C ATOM 547 C LYS A 32 16.162 4.150 3.875 1.00 0.00 C ATOM 548 O LYS A 32 17.121 4.922 3.875 1.00 0.00 O ATOM 549 CB LYS A 32 13.972 5.266 3.397 1.00 0.00 C ATOM 550 CG LYS A 32 13.507 4.938 4.806 1.00 0.00 C ATOM 551 CD LYS A 32 14.301 5.708 5.849 1.00 0.00 C ATOM 552 CE LYS A 32 13.408 6.641 6.652 1.00 0.00 C ATOM 553 NZ LYS A 32 14.113 7.200 7.838 1.00 0.00 N ATOM 0 H LYS A 32 13.548 2.834 3.014 1.00 0.00 H new ATOM 0 HA LYS A 32 15.447 4.717 1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 32 14.372 6.280 3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.112 5.253 2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.448 5.176 4.905 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.612 3.868 4.985 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.795 5.007 6.522 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.084 6.285 5.358 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.068 7.457 6.014 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.520 6.101 6.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.470 7.831 8.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.415 6.423 8.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.947 7.737 7.525 1.00 0.00 H new ATOM 567 N LYS A 33 16.043 3.141 4.733 1.00 0.00 N ATOM 568 CA LYS A 33 17.056 2.878 5.745 1.00 0.00 C ATOM 569 C LYS A 33 18.295 2.264 5.107 1.00 0.00 C ATOM 570 O LYS A 33 19.423 2.559 5.503 1.00 0.00 O ATOM 571 CB LYS A 33 16.504 1.946 6.825 1.00 0.00 C ATOM 572 CG LYS A 33 17.549 1.496 7.833 1.00 0.00 C ATOM 573 CD LYS A 33 16.983 1.455 9.242 1.00 0.00 C ATOM 574 CE LYS A 33 17.447 2.647 10.063 1.00 0.00 C ATOM 575 NZ LYS A 33 17.672 2.285 11.490 1.00 0.00 N ATOM 0 H LYS A 33 15.255 2.494 4.746 1.00 0.00 H new ATOM 0 HA LYS A 33 17.333 3.825 6.209 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.697 2.454 7.353 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.070 1.068 6.348 1.00 0.00 H new ATOM 0 HG2 LYS A 33 17.918 0.508 7.559 1.00 0.00 H new ATOM 0 HG3 LYS A 33 18.402 2.174 7.802 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.894 1.444 9.198 1.00 0.00 H new ATOM 0 HD3 LYS A 33 17.291 0.532 9.732 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.370 3.043 9.639 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.703 3.441 10.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.987 3.125 12.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.785 1.931 11.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 18.401 1.545 11.550 1.00 0.00 H new ATOM 885 N SER B 11 17.229 -1.249 -4.865 1.00 0.00 N ATOM 886 CA SER B 11 16.360 -0.849 -5.964 1.00 0.00 C ATOM 887 C SER B 11 15.083 -1.682 -5.974 1.00 0.00 C ATOM 888 O SER B 11 14.042 -1.238 -6.458 1.00 0.00 O ATOM 889 CB SER B 11 17.090 -0.998 -7.300 1.00 0.00 C ATOM 890 OG SER B 11 16.597 -0.077 -8.257 1.00 0.00 O ATOM 0 HA SER B 11 16.091 0.198 -5.821 1.00 0.00 H new ATOM 0 HB2 SER B 11 18.158 -0.838 -7.154 1.00 0.00 H new ATOM 0 HB3 SER B 11 16.968 -2.015 -7.673 1.00 0.00 H new ATOM 0 HG SER B 11 17.081 -0.192 -9.101 1.00 0.00 H new ATOM 896 N HIS B 12 15.170 -2.894 -5.434 1.00 0.00 N ATOM 897 CA HIS B 12 14.023 -3.787 -5.378 1.00 0.00 C ATOM 898 C HIS B 12 13.007 -3.281 -4.349 1.00 0.00 C ATOM 899 O HIS B 12 11.804 -3.256 -4.615 1.00 0.00 O ATOM 900 CB HIS B 12 14.500 -5.231 -5.087 1.00 0.00 C ATOM 901 CG HIS B 12 13.816 -5.936 -3.949 1.00 0.00 C ATOM 902 ND1 HIS B 12 14.258 -6.240 -2.707 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 12.524 -6.413 -4.022 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 13.236 -6.889 -2.060 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 12.201 -6.980 -2.874 1.00 0.00 N flip ATOM 0 H HIS B 12 16.024 -3.278 -5.030 1.00 0.00 H new ATOM 0 HA HIS B 12 13.514 -3.801 -6.342 1.00 0.00 H new ATOM 0 HB2 HIS B 12 14.365 -5.826 -5.990 1.00 0.00 H new ATOM 0 HB3 HIS B 12 15.570 -5.204 -4.881 1.00 0.00 H new ATOM 0 HD2 HIS B 12 11.877 -6.335 -4.884 1.00 0.00 H new ATOM 0 HE1 HIS B 12 13.273 -7.265 -1.048 1.00 0.00 H new ATOM 0 HE2 HIS B 12 11.305 -7.414 -2.654 1.00 0.00 H new ATOM 914 N HIS B 13 13.496 -2.868 -3.183 1.00 0.00 N ATOM 915 CA HIS B 13 12.619 -2.357 -2.138 1.00 0.00 C ATOM 916 C HIS B 13 11.935 -1.080 -2.607 1.00 0.00 C ATOM 917 O HIS B 13 10.815 -0.778 -2.198 1.00 0.00 O ATOM 918 CB HIS B 13 13.397 -2.081 -0.852 1.00 0.00 C ATOM 919 CG HIS B 13 14.267 -3.213 -0.405 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.891 -4.537 -0.492 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.500 -3.208 0.150 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.856 -5.297 -0.006 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.843 -4.516 0.388 1.00 0.00 N ATOM 0 H HIS B 13 14.487 -2.877 -2.941 1.00 0.00 H new ATOM 0 HA HIS B 13 11.866 -3.117 -1.929 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.018 -1.197 -0.999 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.690 -1.845 -0.057 1.00 0.00 H new ATOM 0 HD2 HIS B 13 16.102 -2.338 0.366 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.840 -6.375 0.058 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.720 -4.833 0.803 1.00 0.00 H new ATOM 932 N ALA B 14 12.619 -0.335 -3.473 1.00 0.00 N ATOM 933 CA ALA B 14 12.076 0.909 -4.003 1.00 0.00 C ATOM 934 C ALA B 14 10.844 0.632 -4.852 1.00 0.00 C ATOM 935 O ALA B 14 9.785 1.222 -4.641 1.00 0.00 O ATOM 936 CB ALA B 14 13.131 1.643 -4.817 1.00 0.00 C ATOM 0 H ALA B 14 13.548 -0.572 -3.821 1.00 0.00 H new ATOM 0 HA ALA B 14 11.782 1.543 -3.167 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.710 2.570 -5.206 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.987 1.871 -4.182 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.453 1.014 -5.647 1.00 0.00 H new ATOM 942 N LYS B 15 10.985 -0.283 -5.804 1.00 0.00 N ATOM 943 CA LYS B 15 9.877 -0.651 -6.674 1.00 0.00 C ATOM 944 C LYS B 15 8.758 -1.301 -5.866 1.00 0.00 C ATOM 945 O LYS B 15 7.604 -1.328 -6.295 1.00 0.00 O ATOM 946 CB LYS B 15 10.354 -1.604 -7.770 1.00 0.00 C ATOM 947 CG LYS B 15 10.986 -0.898 -8.959 1.00 0.00 C ATOM 948 CD LYS B 15 10.471 -1.456 -10.277 1.00 0.00 C ATOM 949 CE LYS B 15 10.677 -0.472 -11.416 1.00 0.00 C ATOM 950 NZ LYS B 15 9.550 0.494 -11.527 1.00 0.00 N ATOM 0 H LYS B 15 11.854 -0.782 -5.992 1.00 0.00 H new ATOM 0 HA LYS B 15 9.491 0.255 -7.141 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.077 -2.300 -7.345 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.508 -2.197 -8.118 1.00 0.00 H new ATOM 0 HG2 LYS B 15 10.771 0.169 -8.906 1.00 0.00 H new ATOM 0 HG3 LYS B 15 12.070 -1.008 -8.915 1.00 0.00 H new ATOM 0 HD2 LYS B 15 10.985 -2.390 -10.504 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.411 -1.691 -10.185 1.00 0.00 H new ATOM 0 HE2 LYS B 15 11.608 0.073 -11.261 1.00 0.00 H new ATOM 0 HE3 LYS B 15 10.780 -1.018 -12.353 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 9.729 1.148 -12.316 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 8.665 -0.024 -11.701 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 9.467 1.034 -10.642 1.00 0.00 H new ATOM 964 N GLU B 16 9.107 -1.825 -4.691 1.00 0.00 N ATOM 965 CA GLU B 16 8.134 -2.475 -3.824 1.00 0.00 C ATOM 966 C GLU B 16 7.271 -1.447 -3.097 1.00 0.00 C ATOM 967 O GLU B 16 6.078 -1.664 -2.893 1.00 0.00 O ATOM 968 CB GLU B 16 8.844 -3.371 -2.807 1.00 0.00 C ATOM 969 CG GLU B 16 9.291 -4.706 -3.380 1.00 0.00 C ATOM 970 CD GLU B 16 8.258 -5.798 -3.187 1.00 0.00 C ATOM 971 OE1 GLU B 16 7.638 -5.845 -2.103 1.00 0.00 O ATOM 972 OE2 GLU B 16 8.069 -6.608 -4.119 1.00 0.00 O ATOM 0 H GLU B 16 10.057 -1.810 -4.321 1.00 0.00 H new ATOM 0 HA GLU B 16 7.484 -3.087 -4.449 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.714 -2.844 -2.415 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.175 -3.552 -1.965 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.497 -4.590 -4.444 1.00 0.00 H new ATOM 0 HG3 GLU B 16 10.225 -5.007 -2.905 1.00 0.00 H new ATOM 979 N ILE B 17 7.878 -0.329 -2.704 1.00 0.00 N ATOM 980 CA ILE B 17 7.150 0.720 -2.000 1.00 0.00 C ATOM 981 C ILE B 17 6.190 1.451 -2.943 1.00 0.00 C ATOM 982 O ILE B 17 5.094 1.849 -2.546 1.00 0.00 O ATOM 983 CB ILE B 17 8.123 1.725 -1.320 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.615 2.802 -2.297 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.310 0.980 -0.732 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.817 4.086 -2.234 1.00 0.00 C ATOM 0 H ILE B 17 8.866 -0.128 -2.861 1.00 0.00 H new ATOM 0 HA ILE B 17 6.561 0.242 -1.217 1.00 0.00 H new ATOM 0 HB ILE B 17 7.572 2.228 -0.525 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.661 3.023 -2.085 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.573 2.407 -3.312 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.987 1.691 -0.258 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.958 0.263 0.010 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.837 0.451 -1.526 1.00 0.00 H new ATOM 0 HD11 ILE B 17 8.221 4.801 -2.951 1.00 0.00 H new ATOM 0 HD12 ILE B 17 6.775 3.879 -2.476 1.00 0.00 H new ATOM 0 HD13 ILE B 17 7.880 4.505 -1.230 1.00 0.00 H new ATOM 998 N GLU B 18 6.611 1.613 -4.193 1.00 0.00 N ATOM 999 CA GLU B 18 5.791 2.285 -5.194 1.00 0.00 C ATOM 1000 C GLU B 18 4.648 1.384 -5.647 1.00 0.00 C ATOM 1001 O GLU B 18 3.526 1.843 -5.855 1.00 0.00 O ATOM 1002 CB GLU B 18 6.645 2.694 -6.396 1.00 0.00 C ATOM 1003 CG GLU B 18 7.798 3.617 -6.037 1.00 0.00 C ATOM 1004 CD GLU B 18 8.891 3.618 -7.086 1.00 0.00 C ATOM 1005 OE1 GLU B 18 8.962 2.650 -7.872 1.00 0.00 O ATOM 1006 OE2 GLU B 18 9.677 4.588 -7.124 1.00 0.00 O ATOM 0 H GLU B 18 7.515 1.288 -4.537 1.00 0.00 H new ATOM 0 HA GLU B 18 5.368 3.182 -4.741 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.043 1.797 -6.871 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.010 3.189 -7.131 1.00 0.00 H new ATOM 0 HG2 GLU B 18 7.420 4.632 -5.910 1.00 0.00 H new ATOM 0 HG3 GLU B 18 8.219 3.311 -5.079 1.00 0.00 H new ATOM 1013 N ARG B 19 4.943 0.096 -5.793 1.00 0.00 N ATOM 1014 CA ARG B 19 3.940 -0.872 -6.216 1.00 0.00 C ATOM 1015 C ARG B 19 2.899 -1.079 -5.122 1.00 0.00 C ATOM 1016 O ARG B 19 1.726 -1.327 -5.404 1.00 0.00 O ATOM 1017 CB ARG B 19 4.603 -2.207 -6.566 1.00 0.00 C ATOM 1018 CG ARG B 19 5.192 -2.244 -7.966 1.00 0.00 C ATOM 1019 CD ARG B 19 4.254 -2.929 -8.947 1.00 0.00 C ATOM 1020 NE ARG B 19 4.976 -3.758 -9.908 1.00 0.00 N ATOM 1021 CZ ARG B 19 5.699 -4.819 -9.567 1.00 0.00 C ATOM 1022 NH1 ARG B 19 5.795 -5.179 -8.294 1.00 0.00 N ATOM 1023 NH2 ARG B 19 6.327 -5.524 -10.499 1.00 0.00 N ATOM 0 H ARG B 19 5.868 -0.300 -5.625 1.00 0.00 H new ATOM 0 HA ARG B 19 3.441 -0.482 -7.103 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.393 -2.412 -5.843 1.00 0.00 H new ATOM 0 HB3 ARG B 19 3.867 -3.005 -6.469 1.00 0.00 H new ATOM 0 HG2 ARG B 19 5.394 -1.228 -8.304 1.00 0.00 H new ATOM 0 HG3 ARG B 19 6.147 -2.769 -7.946 1.00 0.00 H new ATOM 0 HD2 ARG B 19 3.543 -3.547 -8.398 1.00 0.00 H new ATOM 0 HD3 ARG B 19 3.675 -2.176 -9.481 1.00 0.00 H new ATOM 0 HE ARG B 19 4.922 -3.509 -10.896 1.00 0.00 H new ATOM 0 HH11 ARG B 19 5.313 -4.641 -7.574 1.00 0.00 H new ATOM 0 HH12 ARG B 19 6.351 -5.994 -8.035 1.00 0.00 H new ATOM 0 HH21 ARG B 19 6.255 -5.252 -11.479 1.00 0.00 H new ATOM 0 HH22 ARG B 19 6.882 -6.338 -10.235 1.00 0.00 H new ATOM 1037 N LEU B 20 3.334 -0.966 -3.871 1.00 0.00 N ATOM 1038 CA LEU B 20 2.439 -1.132 -2.736 1.00 0.00 C ATOM 1039 C LEU B 20 1.464 0.036 -2.655 1.00 0.00 C ATOM 1040 O LEU B 20 0.283 -0.146 -2.358 1.00 0.00 O ATOM 1041 CB LEU B 20 3.242 -1.244 -1.439 1.00 0.00 C ATOM 1042 CG LEU B 20 2.917 -2.468 -0.580 1.00 0.00 C ATOM 1043 CD1 LEU B 20 3.786 -2.490 0.668 1.00 0.00 C ATOM 1044 CD2 LEU B 20 1.443 -2.480 -0.206 1.00 0.00 C ATOM 0 H LEU B 20 4.301 -0.760 -3.620 1.00 0.00 H new ATOM 0 HA LEU B 20 1.870 -2.051 -2.874 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.303 -1.265 -1.687 1.00 0.00 H new ATOM 0 HB3 LEU B 20 3.071 -0.346 -0.845 1.00 0.00 H new ATOM 0 HG LEU B 20 3.131 -3.364 -1.162 1.00 0.00 H new ATOM 0 HD11 LEU B 20 3.541 -3.367 1.267 1.00 0.00 H new ATOM 0 HD12 LEU B 20 4.836 -2.530 0.379 1.00 0.00 H new ATOM 0 HD13 LEU B 20 3.604 -1.589 1.254 1.00 0.00 H new ATOM 0 HD21 LEU B 20 1.230 -3.357 0.405 1.00 0.00 H new ATOM 0 HD22 LEU B 20 1.203 -1.578 0.358 1.00 0.00 H new ATOM 0 HD23 LEU B 20 0.838 -2.513 -1.112 1.00 0.00 H new ATOM 1056 N GLN B 21 1.964 1.237 -2.931 1.00 0.00 N ATOM 1057 CA GLN B 21 1.135 2.435 -2.902 1.00 0.00 C ATOM 1058 C GLN B 21 0.018 2.338 -3.936 1.00 0.00 C ATOM 1059 O GLN B 21 -1.134 2.672 -3.656 1.00 0.00 O ATOM 1060 CB GLN B 21 1.986 3.678 -3.167 1.00 0.00 C ATOM 1061 CG GLN B 21 1.193 4.975 -3.134 1.00 0.00 C ATOM 1062 CD GLN B 21 2.039 6.164 -2.722 1.00 0.00 C ATOM 1063 OE1 GLN B 21 2.481 6.947 -3.563 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.270 6.305 -1.422 1.00 0.00 N ATOM 0 H GLN B 21 2.939 1.405 -3.177 1.00 0.00 H new ATOM 0 HA GLN B 21 0.688 2.518 -1.911 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.782 3.729 -2.424 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.465 3.579 -4.141 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.766 5.161 -4.120 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.359 4.869 -2.440 1.00 0.00 H new ATOM 0 HE21 GLN B 21 1.884 5.632 -0.760 1.00 0.00 H new ATOM 0 HE22 GLN B 21 2.833 7.086 -1.086 1.00 0.00 H new ATOM 1073 N LYS B 22 0.365 1.872 -5.131 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.608 1.727 -6.206 1.00 0.00 C ATOM 1075 C LYS B 22 -1.684 0.714 -5.826 1.00 0.00 C ATOM 1076 O LYS B 22 -2.854 0.876 -6.174 1.00 0.00 O ATOM 1077 CB LYS B 22 0.086 1.291 -7.497 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.864 1.117 -8.670 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.709 -0.251 -9.314 1.00 0.00 C ATOM 1080 CE LYS B 22 -1.598 -1.286 -8.645 1.00 0.00 C ATOM 1081 NZ LYS B 22 -1.490 -2.619 -9.300 1.00 0.00 N ATOM 0 H LYS B 22 1.313 1.588 -5.379 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.082 2.695 -6.368 1.00 0.00 H new ATOM 0 HB2 LYS B 22 0.843 2.030 -7.760 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.607 0.350 -7.320 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.891 1.246 -8.330 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.674 1.893 -9.412 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.958 -0.186 -10.373 1.00 0.00 H new ATOM 0 HD3 LYS B 22 0.332 -0.568 -9.250 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -1.324 -1.375 -7.594 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -2.634 -0.949 -8.677 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -2.112 -3.296 -8.814 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -1.776 -2.540 -10.297 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -0.506 -2.953 -9.248 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.278 -0.331 -5.111 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.206 -1.370 -4.682 1.00 0.00 C ATOM 1097 C GLU B 23 -3.232 -0.819 -3.697 1.00 0.00 C ATOM 1098 O GLU B 23 -4.412 -1.173 -3.749 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.443 -2.532 -4.042 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.308 -3.751 -3.767 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.731 -5.021 -4.359 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -1.199 -4.961 -5.487 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.813 -6.077 -3.697 1.00 0.00 O ATOM 0 H GLU B 23 -0.313 -0.480 -4.817 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.736 -1.731 -5.564 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.621 -2.821 -4.697 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.000 -2.193 -3.106 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.422 -3.876 -2.690 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -3.305 -3.584 -4.176 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.781 0.054 -2.802 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.672 0.649 -1.811 1.00 0.00 C ATOM 1112 C ILE B 24 -4.754 1.476 -2.509 1.00 0.00 C ATOM 1113 O ILE B 24 -5.926 1.439 -2.129 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.904 1.509 -0.753 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.837 2.996 -1.136 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.497 0.969 -0.537 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.085 3.763 -0.752 1.00 0.00 C ATOM 0 H ILE B 24 -1.811 0.364 -2.742 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.143 -0.166 -1.262 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.469 1.434 0.176 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.974 3.452 -0.651 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.681 3.082 -2.211 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.981 1.582 0.202 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.553 -0.059 -0.180 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.948 0.997 -1.478 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.977 4.806 -1.049 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.948 3.330 -1.257 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.230 3.706 0.327 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.345 2.213 -3.539 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.269 3.043 -4.302 1.00 0.00 C ATOM 1131 C GLU B 25 -6.357 2.183 -4.932 1.00 0.00 C ATOM 1132 O GLU B 25 -7.531 2.554 -4.938 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.518 3.817 -5.387 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.482 5.317 -5.149 1.00 0.00 C ATOM 1135 CD GLU B 25 -3.166 5.781 -4.554 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -2.117 5.203 -4.909 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -3.185 6.721 -3.732 1.00 0.00 O ATOM 0 H GLU B 25 -3.379 2.251 -3.863 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.735 3.756 -3.622 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.496 3.442 -5.448 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.987 3.622 -6.351 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -4.653 5.835 -6.093 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -5.297 5.595 -4.481 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.959 1.026 -5.454 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.904 0.109 -6.075 1.00 0.00 C ATOM 1146 C ARG B 26 -8.012 -0.245 -5.092 1.00 0.00 C ATOM 1147 O ARG B 26 -9.194 -0.233 -5.437 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.189 -1.162 -6.540 1.00 0.00 C ATOM 1149 CG ARG B 26 -5.706 -1.094 -7.980 1.00 0.00 C ATOM 1150 CD ARG B 26 -6.733 -1.673 -8.939 1.00 0.00 C ATOM 1151 NE ARG B 26 -6.107 -2.359 -10.065 1.00 0.00 N ATOM 1152 CZ ARG B 26 -6.771 -2.769 -11.141 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -8.078 -2.563 -11.234 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -6.130 -3.385 -12.124 1.00 0.00 N ATOM 0 H ARG B 26 -4.991 0.704 -5.458 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.344 0.599 -6.944 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.336 -1.349 -5.888 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.865 -2.010 -6.432 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -5.500 -0.058 -8.247 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -4.768 -1.640 -8.077 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -7.377 -2.370 -8.403 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -7.372 -0.872 -9.312 1.00 0.00 H new ATOM 0 HE ARG B 26 -5.103 -2.534 -10.024 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -8.575 -2.089 -10.479 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -8.586 -2.878 -12.060 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -5.125 -3.545 -12.056 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -6.642 -3.699 -12.949 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.619 -0.545 -3.858 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.579 -0.886 -2.818 1.00 0.00 C ATOM 1170 C HIS B 27 -9.459 0.318 -2.500 1.00 0.00 C ATOM 1171 O HIS B 27 -10.605 0.169 -2.080 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.853 -1.355 -1.557 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.290 -2.706 -1.084 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -7.812 -3.942 -1.366 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -9.341 -2.896 -0.210 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -8.576 -4.843 -0.666 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -9.490 -4.187 0.023 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.645 -0.558 -3.556 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.210 -1.698 -3.179 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.781 -1.376 -1.751 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.018 -0.629 -0.761 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -9.947 -2.111 0.217 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -8.449 -5.915 -0.678 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -10.193 -4.606 0.632 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.908 1.511 -2.710 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.635 2.749 -2.454 1.00 0.00 C ATOM 1188 C LYS B 28 -10.673 3.002 -3.542 1.00 0.00 C ATOM 1189 O LYS B 28 -11.659 3.705 -3.321 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.664 3.928 -2.376 1.00 0.00 C ATOM 1191 CG LYS B 28 -9.262 5.167 -1.731 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.850 6.433 -2.466 1.00 0.00 C ATOM 1193 CE LYS B 28 -9.834 6.782 -3.570 1.00 0.00 C ATOM 1194 NZ LYS B 28 -10.061 8.251 -3.668 1.00 0.00 N ATOM 0 H LYS B 28 -7.958 1.645 -3.057 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.151 2.649 -1.499 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.782 3.625 -1.812 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.328 4.179 -3.382 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.349 5.086 -1.725 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.941 5.228 -0.691 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.786 7.261 -1.759 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.856 6.300 -2.892 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -9.458 6.408 -4.523 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -10.783 6.280 -3.383 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -10.738 8.447 -4.433 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -10.444 8.604 -2.768 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -9.160 8.729 -3.872 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.447 2.423 -4.719 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.366 2.584 -5.838 1.00 0.00 C ATOM 1210 C GLN B 29 -12.557 1.644 -5.698 1.00 0.00 C ATOM 1211 O GLN B 29 -13.676 1.981 -6.084 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.645 2.320 -7.161 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.569 2.315 -8.367 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.812 2.335 -9.681 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.252 1.324 -10.103 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.792 3.491 -10.335 1.00 0.00 N ATOM 0 H GLN B 29 -9.635 1.839 -4.920 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.732 3.611 -5.832 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.878 3.081 -7.305 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.134 1.359 -7.101 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.203 1.429 -8.331 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.229 3.181 -8.319 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -11.270 4.304 -9.948 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.298 3.565 -11.224 1.00 0.00 H new ATOM 1225 N SER B 30 -12.310 0.463 -5.139 1.00 0.00 N ATOM 1226 CA SER B 30 -13.366 -0.522 -4.944 1.00 0.00 C ATOM 1227 C SER B 30 -14.237 -0.146 -3.750 1.00 0.00 C ATOM 1228 O SER B 30 -15.451 -0.348 -3.764 1.00 0.00 O ATOM 1229 CB SER B 30 -12.766 -1.914 -4.735 1.00 0.00 C ATOM 1230 OG SER B 30 -12.460 -2.531 -5.975 1.00 0.00 O ATOM 0 H SER B 30 -11.390 0.166 -4.814 1.00 0.00 H new ATOM 0 HA SER B 30 -13.988 -0.537 -5.839 1.00 0.00 H new ATOM 0 HB2 SER B 30 -11.862 -1.836 -4.131 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.468 -2.536 -4.179 1.00 0.00 H new ATOM 0 HG SER B 30 -12.077 -3.418 -5.813 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.607 0.408 -2.720 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.322 0.820 -1.518 1.00 0.00 C ATOM 1238 C ILE B 31 -15.044 2.141 -1.744 1.00 0.00 C ATOM 1239 O ILE B 31 -16.121 2.375 -1.195 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.368 0.960 -0.317 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -14.179 1.209 0.975 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.338 2.055 -0.586 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.144 2.632 1.509 1.00 0.00 C ATOM 0 H ILE B 31 -12.602 0.582 -2.693 1.00 0.00 H new ATOM 0 HA ILE B 31 -15.053 0.042 -1.296 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.814 0.032 -0.175 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -15.218 0.935 0.789 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -13.807 0.540 1.751 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.670 2.144 0.270 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.759 1.800 -1.473 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.849 3.004 -0.747 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.745 2.695 2.416 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -13.115 2.910 1.735 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.547 3.312 0.759 1.00 0.00 H new