USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=7 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= -3.87 F(o=-9.2!,f=-7.4) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.58 K(o=-7.4,f=-11!) USER MOD Single : A 13 HIS : no HD1:sc=-0.00493 X(o=-0.0049,f=-0.13) USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.045) USER MOD Single : A 21 GLN : amide:sc= -0.025 X(o=-0.025,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -7.84! C(o=-7.8!,f=-7.7!) USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= -0.058 (180deg=-0.206) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 30 SER OG : rot 10:sc= 0.102 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+ -172:sc= 0 (180deg=-0.0472) USER MOD Single : B 21 GLN : amide:sc= -0.0308 X(o=-0.031,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= -7.94! C(o=-7.9!,f=-7.8!) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : B 30 SER OG : rot 10:sc= 0.085 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.995 -3.105 2.552 1.00 0.00 N ATOM 205 CA HIS A 13 -12.240 -2.248 1.644 1.00 0.00 C ATOM 206 C HIS A 13 -11.645 -1.070 2.405 1.00 0.00 C ATOM 207 O HIS A 13 -10.618 -0.519 2.010 1.00 0.00 O ATOM 208 CB HIS A 13 -13.125 -1.725 0.512 1.00 0.00 C ATOM 209 CG HIS A 13 -13.922 -2.782 -0.183 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.496 -4.086 -0.318 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.127 -2.715 -0.793 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.407 -4.777 -0.983 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.405 -3.967 -1.281 1.00 0.00 N ATOM 0 HA HIS A 13 -11.439 -2.847 1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.808 -0.978 0.916 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.497 -1.219 -0.221 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.754 -1.840 -0.880 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.345 -5.825 -1.238 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.248 -4.229 -1.792 1.00 0.00 H new ATOM 222 N ALA A 14 -12.300 -0.687 3.498 1.00 0.00 N ATOM 223 CA ALA A 14 -11.836 0.426 4.315 1.00 0.00 C ATOM 224 C ALA A 14 -10.537 0.065 5.018 1.00 0.00 C ATOM 225 O ALA A 14 -9.533 0.763 4.886 1.00 0.00 O ATOM 226 CB ALA A 14 -12.900 0.819 5.328 1.00 0.00 C ATOM 0 H ALA A 14 -13.153 -1.132 3.837 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.648 1.279 3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.538 1.652 5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.808 1.117 4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.117 -0.030 5.976 1.00 0.00 H new ATOM 232 N LYS A 15 -10.560 -1.039 5.755 1.00 0.00 N ATOM 233 CA LYS A 15 -9.376 -1.500 6.465 1.00 0.00 C ATOM 234 C LYS A 15 -8.294 -1.945 5.481 1.00 0.00 C ATOM 235 O LYS A 15 -7.137 -2.126 5.861 1.00 0.00 O ATOM 236 CB LYS A 15 -9.735 -2.654 7.403 1.00 0.00 C ATOM 237 CG LYS A 15 -10.534 -2.220 8.621 1.00 0.00 C ATOM 238 CD LYS A 15 -9.993 -2.849 9.895 1.00 0.00 C ATOM 239 CE LYS A 15 -11.116 -3.252 10.837 1.00 0.00 C ATOM 240 NZ LYS A 15 -11.959 -2.089 11.228 1.00 0.00 N ATOM 0 H LYS A 15 -11.383 -1.629 5.876 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.988 -0.670 7.055 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.308 -3.397 6.849 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.818 -3.141 7.735 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.504 -1.134 8.709 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.579 -2.501 8.491 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.395 -3.725 9.644 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.331 -2.144 10.397 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.739 -4.006 10.357 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.693 -3.710 11.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.614 -2.374 11.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.350 -1.318 11.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.503 -1.762 10.404 1.00 0.00 H new ATOM 254 N GLU A 16 -8.674 -2.123 4.214 1.00 0.00 N ATOM 255 CA GLU A 16 -7.732 -2.548 3.188 1.00 0.00 C ATOM 256 C GLU A 16 -6.971 -1.359 2.611 1.00 0.00 C ATOM 257 O GLU A 16 -5.785 -1.468 2.306 1.00 0.00 O ATOM 258 CB GLU A 16 -8.463 -3.293 2.069 1.00 0.00 C ATOM 259 CG GLU A 16 -8.325 -4.804 2.154 1.00 0.00 C ATOM 260 CD GLU A 16 -6.927 -5.282 1.815 1.00 0.00 C ATOM 261 OE1 GLU A 16 -6.032 -5.157 2.677 1.00 0.00 O ATOM 262 OE2 GLU A 16 -6.726 -5.779 0.687 1.00 0.00 O ATOM 0 H GLU A 16 -9.626 -1.979 3.879 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.012 -3.221 3.654 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.521 -3.031 2.100 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.078 -2.955 1.107 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.583 -5.133 3.161 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.039 -5.269 1.474 1.00 0.00 H new ATOM 269 N ILE A 17 -7.650 -0.224 2.466 1.00 0.00 N ATOM 270 CA ILE A 17 -7.010 0.972 1.930 1.00 0.00 C ATOM 271 C ILE A 17 -6.159 1.646 3.000 1.00 0.00 C ATOM 272 O ILE A 17 -5.127 2.248 2.702 1.00 0.00 O ATOM 273 CB ILE A 17 -8.049 1.974 1.383 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.356 3.244 0.866 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.085 2.308 2.449 1.00 0.00 C ATOM 276 CD1 ILE A 17 -6.979 4.235 1.950 1.00 0.00 C ATOM 0 H ILE A 17 -8.634 -0.108 2.710 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.371 0.659 1.104 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.568 1.510 0.544 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.455 2.957 0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.015 3.738 0.152 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.808 3.016 2.044 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.600 1.397 2.754 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.589 2.751 3.313 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.495 5.101 1.499 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.877 4.555 2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.293 3.762 2.653 1.00 0.00 H new ATOM 288 N GLU A 18 -6.592 1.526 4.250 1.00 0.00 N ATOM 289 CA GLU A 18 -5.864 2.109 5.369 1.00 0.00 C ATOM 290 C GLU A 18 -4.701 1.211 5.770 1.00 0.00 C ATOM 291 O GLU A 18 -3.612 1.690 6.090 1.00 0.00 O ATOM 292 CB GLU A 18 -6.799 2.322 6.561 1.00 0.00 C ATOM 293 CG GLU A 18 -7.168 3.778 6.792 1.00 0.00 C ATOM 294 CD GLU A 18 -7.392 4.098 8.257 1.00 0.00 C ATOM 295 OE1 GLU A 18 -7.542 3.149 9.055 1.00 0.00 O ATOM 296 OE2 GLU A 18 -7.417 5.296 8.607 1.00 0.00 O ATOM 0 H GLU A 18 -7.444 1.030 4.513 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.469 3.076 5.057 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.711 1.745 6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.324 1.929 7.460 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.375 4.416 6.402 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.072 4.013 6.230 1.00 0.00 H new ATOM 303 N ARG A 19 -4.936 -0.098 5.741 1.00 0.00 N ATOM 304 CA ARG A 19 -3.904 -1.064 6.093 1.00 0.00 C ATOM 305 C ARG A 19 -2.876 -1.170 4.975 1.00 0.00 C ATOM 306 O ARG A 19 -1.707 -1.475 5.216 1.00 0.00 O ATOM 307 CB ARG A 19 -4.525 -2.434 6.367 1.00 0.00 C ATOM 308 CG ARG A 19 -3.540 -3.448 6.925 1.00 0.00 C ATOM 309 CD ARG A 19 -4.195 -4.804 7.136 1.00 0.00 C ATOM 310 NE ARG A 19 -3.914 -5.724 6.039 1.00 0.00 N ATOM 311 CZ ARG A 19 -4.165 -7.028 6.089 1.00 0.00 C ATOM 312 NH1 ARG A 19 -4.702 -7.561 7.178 1.00 0.00 N ATOM 313 NH2 ARG A 19 -3.881 -7.801 5.049 1.00 0.00 N ATOM 0 H ARG A 19 -5.830 -0.512 5.478 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.405 -0.720 6.999 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.349 -2.316 7.070 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.949 -2.823 5.441 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.697 -3.552 6.242 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.140 -3.085 7.872 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.840 -5.236 8.072 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.273 -4.675 7.233 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.502 -5.345 5.186 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.923 -6.970 7.979 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.894 -8.562 7.214 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.469 -7.395 4.209 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.074 -8.802 5.089 1.00 0.00 H new ATOM 327 N LEU A 20 -3.318 -0.904 3.750 1.00 0.00 N ATOM 328 CA LEU A 20 -2.435 -0.959 2.595 1.00 0.00 C ATOM 329 C LEU A 20 -1.502 0.244 2.592 1.00 0.00 C ATOM 330 O LEU A 20 -0.315 0.121 2.291 1.00 0.00 O ATOM 331 CB LEU A 20 -3.249 -0.997 1.301 1.00 0.00 C ATOM 332 CG LEU A 20 -3.722 -2.388 0.874 1.00 0.00 C ATOM 333 CD1 LEU A 20 -4.882 -2.280 -0.104 1.00 0.00 C ATOM 334 CD2 LEU A 20 -2.574 -3.174 0.259 1.00 0.00 C ATOM 0 H LEU A 20 -4.282 -0.649 3.534 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.838 -1.869 2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.121 -0.354 1.419 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.646 -0.572 0.498 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.069 -2.922 1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.205 -3.279 -0.397 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.711 -1.755 0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.562 -1.728 -0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.927 -4.161 -0.039 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.197 -2.644 -0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.773 -3.281 0.991 1.00 0.00 H new ATOM 346 N GLN A 21 -2.047 1.406 2.938 1.00 0.00 N ATOM 347 CA GLN A 21 -1.262 2.633 2.984 1.00 0.00 C ATOM 348 C GLN A 21 -0.157 2.524 4.029 1.00 0.00 C ATOM 349 O GLN A 21 0.980 2.930 3.790 1.00 0.00 O ATOM 350 CB GLN A 21 -2.162 3.829 3.299 1.00 0.00 C ATOM 351 CG GLN A 21 -1.540 5.169 2.943 1.00 0.00 C ATOM 352 CD GLN A 21 -2.509 6.091 2.230 1.00 0.00 C ATOM 353 OE1 GLN A 21 -2.196 6.642 1.174 1.00 0.00 O ATOM 354 NE2 GLN A 21 -3.693 6.265 2.805 1.00 0.00 N ATOM 0 H GLN A 21 -3.028 1.523 3.190 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.804 2.783 2.006 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.101 3.719 2.757 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.404 3.821 4.362 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.186 5.654 3.853 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.669 5.004 2.309 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.910 5.788 3.680 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.386 6.875 2.371 1.00 0.00 H new ATOM 363 N LYS A 22 -0.497 1.969 5.189 1.00 0.00 N ATOM 364 CA LYS A 22 0.472 1.805 6.266 1.00 0.00 C ATOM 365 C LYS A 22 1.582 0.844 5.851 1.00 0.00 C ATOM 366 O LYS A 22 2.750 1.044 6.190 1.00 0.00 O ATOM 367 CB LYS A 22 -0.220 1.291 7.529 1.00 0.00 C ATOM 368 CG LYS A 22 0.678 1.288 8.756 1.00 0.00 C ATOM 369 CD LYS A 22 0.380 0.104 9.661 1.00 0.00 C ATOM 370 CE LYS A 22 0.588 -1.217 8.938 1.00 0.00 C ATOM 371 NZ LYS A 22 1.109 -2.273 9.849 1.00 0.00 N ATOM 0 H LYS A 22 -1.433 1.627 5.406 1.00 0.00 H new ATOM 0 HA LYS A 22 0.916 2.778 6.477 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.095 1.909 7.731 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.580 0.278 7.350 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.722 1.255 8.444 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.540 2.216 9.311 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.025 0.145 10.539 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.648 0.167 10.017 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.356 -1.546 8.504 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.285 -1.073 8.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.237 -3.158 9.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.022 -1.971 10.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.432 -2.429 10.623 1.00 0.00 H new ATOM 385 N GLU A 23 1.209 -0.199 5.118 1.00 0.00 N ATOM 386 CA GLU A 23 2.170 -1.194 4.657 1.00 0.00 C ATOM 387 C GLU A 23 3.178 -0.581 3.689 1.00 0.00 C ATOM 388 O GLU A 23 4.365 -0.914 3.721 1.00 0.00 O ATOM 389 CB GLU A 23 1.444 -2.359 3.982 1.00 0.00 C ATOM 390 CG GLU A 23 2.247 -3.650 3.968 1.00 0.00 C ATOM 391 CD GLU A 23 1.377 -4.875 3.761 1.00 0.00 C ATOM 392 OE1 GLU A 23 0.506 -4.840 2.866 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.567 -5.869 4.493 1.00 0.00 O ATOM 0 H GLU A 23 0.247 -0.378 4.830 1.00 0.00 H new ATOM 0 HA GLU A 23 2.712 -1.564 5.527 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.499 -2.534 4.496 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.202 -2.080 2.956 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.993 -3.601 3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.788 -3.748 4.909 1.00 0.00 H new ATOM 400 N ILE A 24 2.705 0.317 2.830 1.00 0.00 N ATOM 401 CA ILE A 24 3.580 0.967 1.859 1.00 0.00 C ATOM 402 C ILE A 24 4.624 1.824 2.577 1.00 0.00 C ATOM 403 O ILE A 24 5.793 1.853 2.191 1.00 0.00 O ATOM 404 CB ILE A 24 2.783 1.813 0.812 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.636 3.284 1.233 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.409 1.209 0.563 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.829 4.133 0.850 1.00 0.00 C ATOM 0 H ILE A 24 1.729 0.610 2.786 1.00 0.00 H new ATOM 0 HA ILE A 24 4.091 0.182 1.302 1.00 0.00 H new ATOM 0 HB ILE A 24 3.362 1.790 -0.111 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.739 3.699 0.773 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.493 3.334 2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.873 1.814 -0.168 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.521 0.194 0.182 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.847 1.186 1.497 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.664 5.160 1.175 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.725 3.740 1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.959 4.111 -0.232 1.00 0.00 H new ATOM 419 N GLU A 25 4.187 2.514 3.626 1.00 0.00 N ATOM 420 CA GLU A 25 5.074 3.367 4.406 1.00 0.00 C ATOM 421 C GLU A 25 6.227 2.553 4.980 1.00 0.00 C ATOM 422 O GLU A 25 7.383 2.973 4.927 1.00 0.00 O ATOM 423 CB GLU A 25 4.301 4.049 5.536 1.00 0.00 C ATOM 424 CG GLU A 25 4.922 5.358 5.994 1.00 0.00 C ATOM 425 CD GLU A 25 3.963 6.527 5.886 1.00 0.00 C ATOM 426 OE1 GLU A 25 3.083 6.657 6.762 1.00 0.00 O ATOM 427 OE2 GLU A 25 4.093 7.313 4.924 1.00 0.00 O ATOM 0 H GLU A 25 3.222 2.498 3.955 1.00 0.00 H new ATOM 0 HA GLU A 25 5.481 4.133 3.746 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.280 4.237 5.204 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.240 3.369 6.385 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.251 5.257 7.028 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.809 5.564 5.395 1.00 0.00 H new ATOM 434 N ARG A 26 5.906 1.382 5.521 1.00 0.00 N ATOM 435 CA ARG A 26 6.919 0.506 6.095 1.00 0.00 C ATOM 436 C ARG A 26 8.002 0.205 5.065 1.00 0.00 C ATOM 437 O ARG A 26 9.195 0.338 5.343 1.00 0.00 O ATOM 438 CB ARG A 26 6.284 -0.796 6.584 1.00 0.00 C ATOM 439 CG ARG A 26 6.831 -1.277 7.918 1.00 0.00 C ATOM 440 CD ARG A 26 5.917 -0.888 9.068 1.00 0.00 C ATOM 441 NE ARG A 26 6.549 -1.103 10.366 1.00 0.00 N ATOM 442 CZ ARG A 26 6.782 -2.306 10.882 1.00 0.00 C ATOM 443 NH1 ARG A 26 6.435 -3.395 10.210 1.00 0.00 N ATOM 444 NH2 ARG A 26 7.361 -2.420 12.069 1.00 0.00 N ATOM 0 H ARG A 26 4.954 1.019 5.574 1.00 0.00 H new ATOM 0 HA ARG A 26 7.373 1.014 6.946 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.207 -0.654 6.672 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.443 -1.572 5.835 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.948 -2.361 7.895 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.822 -0.853 8.080 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.638 0.161 8.970 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.997 -1.469 9.012 1.00 0.00 H new ATOM 0 HE ARG A 26 6.827 -0.285 10.907 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.989 -3.310 9.297 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.614 -4.318 10.606 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.629 -1.584 12.588 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.539 -3.344 12.463 1.00 0.00 H new ATOM 458 N HIS A 27 7.575 -0.191 3.870 1.00 0.00 N ATOM 459 CA HIS A 27 8.506 -0.500 2.793 1.00 0.00 C ATOM 460 C HIS A 27 9.276 0.749 2.375 1.00 0.00 C ATOM 461 O HIS A 27 10.382 0.659 1.841 1.00 0.00 O ATOM 462 CB HIS A 27 7.757 -1.080 1.592 1.00 0.00 C ATOM 463 CG HIS A 27 7.819 -2.573 1.512 1.00 0.00 C ATOM 464 ND1 HIS A 27 8.912 -3.256 1.019 1.00 0.00 N ATOM 465 CD2 HIS A 27 6.916 -3.518 1.867 1.00 0.00 C ATOM 466 CE1 HIS A 27 8.678 -4.556 1.073 1.00 0.00 C ATOM 467 NE2 HIS A 27 7.475 -4.740 1.584 1.00 0.00 N ATOM 0 H HIS A 27 6.592 -0.305 3.624 1.00 0.00 H new ATOM 0 HA HIS A 27 9.217 -1.242 3.157 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.713 -0.770 1.641 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.172 -0.658 0.677 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.939 -3.343 2.293 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.355 -5.334 0.754 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.032 -5.645 1.743 1.00 0.00 H new ATOM 476 N LYS A 28 8.683 1.914 2.623 1.00 0.00 N ATOM 477 CA LYS A 28 9.312 3.182 2.275 1.00 0.00 C ATOM 478 C LYS A 28 10.403 3.539 3.280 1.00 0.00 C ATOM 479 O LYS A 28 11.346 4.261 2.957 1.00 0.00 O ATOM 480 CB LYS A 28 8.266 4.297 2.222 1.00 0.00 C ATOM 481 CG LYS A 28 8.749 5.551 1.513 1.00 0.00 C ATOM 482 CD LYS A 28 8.374 6.806 2.285 1.00 0.00 C ATOM 483 CE LYS A 28 9.261 6.996 3.505 1.00 0.00 C ATOM 484 NZ LYS A 28 9.571 8.431 3.749 1.00 0.00 N ATOM 0 H LYS A 28 7.768 2.005 3.064 1.00 0.00 H new ATOM 0 HA LYS A 28 9.768 3.076 1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.375 3.924 1.717 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.971 4.556 3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.831 5.507 1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.317 5.595 0.513 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.460 7.675 1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.332 6.744 2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.767 6.577 4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.190 6.442 3.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.296 8.508 4.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.926 8.864 2.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.709 8.925 4.055 1.00 0.00 H new ATOM 498 N GLN A 29 10.266 3.028 4.499 1.00 0.00 N ATOM 499 CA GLN A 29 11.239 3.291 5.552 1.00 0.00 C ATOM 500 C GLN A 29 12.476 2.417 5.375 1.00 0.00 C ATOM 501 O GLN A 29 13.595 2.843 5.661 1.00 0.00 O ATOM 502 CB GLN A 29 10.616 3.043 6.927 1.00 0.00 C ATOM 503 CG GLN A 29 11.324 3.773 8.056 1.00 0.00 C ATOM 504 CD GLN A 29 10.485 3.850 9.316 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.518 3.106 9.479 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.852 4.755 10.217 1.00 0.00 N ATOM 0 H GLN A 29 9.490 2.429 4.782 1.00 0.00 H new ATOM 0 HA GLN A 29 11.540 4.336 5.483 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.571 3.352 6.904 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.627 1.973 7.134 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.263 3.266 8.279 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.576 4.782 7.730 1.00 0.00 H new ATOM 0 HE21 GLN A 29 11.661 5.351 10.041 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.325 4.853 11.085 1.00 0.00 H new ATOM 515 N SER A 30 12.265 1.193 4.902 1.00 0.00 N ATOM 516 CA SER A 30 13.364 0.259 4.686 1.00 0.00 C ATOM 517 C SER A 30 14.168 0.643 3.447 1.00 0.00 C ATOM 518 O SER A 30 15.389 0.491 3.416 1.00 0.00 O ATOM 519 CB SER A 30 12.829 -1.166 4.540 1.00 0.00 C ATOM 520 OG SER A 30 11.745 -1.214 3.629 1.00 0.00 O ATOM 0 H SER A 30 11.345 0.825 4.661 1.00 0.00 H new ATOM 0 HA SER A 30 14.023 0.305 5.553 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.627 -1.824 4.195 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.507 -1.538 5.513 1.00 0.00 H new ATOM 0 HG SER A 30 11.666 -0.353 3.168 1.00 0.00 H new ATOM 526 N ILE A 31 13.475 1.143 2.429 1.00 0.00 N ATOM 527 CA ILE A 31 14.123 1.550 1.189 1.00 0.00 C ATOM 528 C ILE A 31 14.816 2.899 1.355 1.00 0.00 C ATOM 529 O ILE A 31 15.814 3.181 0.692 1.00 0.00 O ATOM 530 CB ILE A 31 13.106 1.633 0.034 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.774 2.116 -1.255 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.953 2.549 0.410 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.621 1.061 -1.928 1.00 0.00 C ATOM 0 H ILE A 31 12.464 1.276 2.439 1.00 0.00 H new ATOM 0 HA ILE A 31 14.870 0.794 0.947 1.00 0.00 H new ATOM 0 HB ILE A 31 12.715 0.632 -0.145 1.00 0.00 H new ATOM 0 HG12 ILE A 31 13.004 2.450 -1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.397 2.981 -1.029 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.243 2.598 -0.416 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.453 2.159 1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.335 3.548 0.619 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.063 1.473 -2.835 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.413 0.743 -1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.998 0.204 -2.185 1.00 0.00 H new ATOM 545 N LYS A 32 14.283 3.727 2.247 1.00 0.00 N ATOM 546 CA LYS A 32 14.853 5.044 2.503 1.00 0.00 C ATOM 547 C LYS A 32 16.065 4.939 3.423 1.00 0.00 C ATOM 548 O LYS A 32 17.003 5.730 3.323 1.00 0.00 O ATOM 549 CB LYS A 32 13.803 5.966 3.124 1.00 0.00 C ATOM 550 CG LYS A 32 14.276 7.400 3.290 1.00 0.00 C ATOM 551 CD LYS A 32 14.025 8.218 2.034 1.00 0.00 C ATOM 552 CE LYS A 32 12.670 8.905 2.077 1.00 0.00 C ATOM 553 NZ LYS A 32 11.964 8.825 0.769 1.00 0.00 N ATOM 0 H LYS A 32 13.457 3.509 2.805 1.00 0.00 H new ATOM 0 HA LYS A 32 15.176 5.466 1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.909 5.957 2.501 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.516 5.572 4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.760 7.859 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.340 7.408 3.524 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.810 8.966 1.923 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.077 7.569 1.160 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.054 8.445 2.850 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.802 9.951 2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.044 9.305 0.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.539 9.286 0.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.815 7.827 0.516 1.00 0.00 H new ATOM 567 N LYS A 33 16.039 3.955 4.316 1.00 0.00 N ATOM 568 CA LYS A 33 17.138 3.745 5.251 1.00 0.00 C ATOM 569 C LYS A 33 18.289 3.012 4.573 1.00 0.00 C ATOM 570 O LYS A 33 19.458 3.253 4.877 1.00 0.00 O ATOM 571 CB LYS A 33 16.656 2.952 6.468 1.00 0.00 C ATOM 572 CG LYS A 33 17.589 3.048 7.664 1.00 0.00 C ATOM 573 CD LYS A 33 17.015 3.948 8.746 1.00 0.00 C ATOM 574 CE LYS A 33 17.316 5.412 8.469 1.00 0.00 C ATOM 575 NZ LYS A 33 18.302 5.969 9.436 1.00 0.00 N ATOM 0 H LYS A 33 15.270 3.292 4.412 1.00 0.00 H new ATOM 0 HA LYS A 33 17.495 4.720 5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.669 3.312 6.758 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.544 1.905 6.188 1.00 0.00 H new ATOM 0 HG2 LYS A 33 17.763 2.052 8.072 1.00 0.00 H new ATOM 0 HG3 LYS A 33 18.556 3.435 7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.937 3.802 8.808 1.00 0.00 H new ATOM 0 HD3 LYS A 33 17.431 3.667 9.714 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.702 5.518 7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.392 5.988 8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.480 6.969 9.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.923 5.892 10.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.192 5.436 9.370 1.00 0.00 H new ATOM 885 N SER B 11 16.736 -2.305 -4.677 1.00 0.00 N ATOM 886 CA SER B 11 15.888 -2.200 -5.858 1.00 0.00 C ATOM 887 C SER B 11 14.531 -2.850 -5.610 1.00 0.00 C ATOM 888 O SER B 11 13.515 -2.419 -6.159 1.00 0.00 O ATOM 889 CB SER B 11 16.569 -2.854 -7.061 1.00 0.00 C ATOM 890 OG SER B 11 16.337 -4.252 -7.080 1.00 0.00 O ATOM 0 HA SER B 11 15.731 -1.142 -6.071 1.00 0.00 H new ATOM 0 HB2 SER B 11 16.195 -2.407 -7.982 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.641 -2.660 -7.026 1.00 0.00 H new ATOM 0 HG SER B 11 16.781 -4.647 -7.859 1.00 0.00 H new ATOM 896 N HIS B 12 14.519 -3.889 -4.781 1.00 0.00 N ATOM 897 CA HIS B 12 13.286 -4.595 -4.464 1.00 0.00 C ATOM 898 C HIS B 12 12.394 -3.733 -3.564 1.00 0.00 C ATOM 899 O HIS B 12 11.188 -3.632 -3.789 1.00 0.00 O ATOM 900 CB HIS B 12 13.622 -5.971 -3.839 1.00 0.00 C ATOM 901 CG HIS B 12 12.951 -6.284 -2.531 1.00 0.00 C ATOM 902 ND1 HIS B 12 13.457 -6.372 -1.280 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 11.603 -6.556 -2.418 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 12.417 -6.692 -0.443 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 11.309 -6.796 -1.153 1.00 0.00 N flip ATOM 0 H HIS B 12 15.349 -4.259 -4.318 1.00 0.00 H new ATOM 0 HA HIS B 12 12.718 -4.782 -5.375 1.00 0.00 H new ATOM 0 HB2 HIS B 12 13.356 -6.748 -4.556 1.00 0.00 H new ATOM 0 HB3 HIS B 12 14.701 -6.028 -3.694 1.00 0.00 H new ATOM 0 HD2 HIS B 12 10.898 -6.570 -3.236 1.00 0.00 H new ATOM 0 HE1 HIS B 12 12.493 -6.836 0.625 1.00 0.00 H new ATOM 0 HE2 HIS B 12 10.384 -7.023 -0.787 1.00 0.00 H new ATOM 914 N HIS B 13 12.994 -3.104 -2.555 1.00 0.00 N ATOM 915 CA HIS B 13 12.239 -2.248 -1.647 1.00 0.00 C ATOM 916 C HIS B 13 11.643 -1.069 -2.406 1.00 0.00 C ATOM 917 O HIS B 13 10.617 -0.519 -2.011 1.00 0.00 O ATOM 918 CB HIS B 13 13.124 -1.727 -0.514 1.00 0.00 C ATOM 919 CG HIS B 13 13.920 -2.785 0.180 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.494 -4.089 0.313 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.125 -2.718 0.790 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.405 -4.780 0.977 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.403 -3.971 1.277 1.00 0.00 N ATOM 0 H HIS B 13 13.991 -3.171 -2.348 1.00 0.00 H new ATOM 0 HA HIS B 13 11.438 -2.848 -1.215 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.808 -0.980 -0.917 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.496 -1.222 0.219 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.751 -1.843 0.878 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.343 -5.828 1.231 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.245 -4.234 1.788 1.00 0.00 H new ATOM 932 N ALA B 14 12.299 -0.685 -3.498 1.00 0.00 N ATOM 933 CA ALA B 14 11.836 0.429 -4.314 1.00 0.00 C ATOM 934 C ALA B 14 10.537 0.069 -5.018 1.00 0.00 C ATOM 935 O ALA B 14 9.533 0.767 -4.884 1.00 0.00 O ATOM 936 CB ALA B 14 12.900 0.823 -5.328 1.00 0.00 C ATOM 0 H ALA B 14 13.152 -1.130 -3.836 1.00 0.00 H new ATOM 0 HA ALA B 14 11.649 1.281 -3.661 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.538 1.657 -5.930 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.809 1.121 -4.805 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.116 -0.026 -5.977 1.00 0.00 H new ATOM 942 N LYS B 15 10.560 -1.034 -5.755 1.00 0.00 N ATOM 943 CA LYS B 15 9.376 -1.495 -6.465 1.00 0.00 C ATOM 944 C LYS B 15 8.294 -1.942 -5.481 1.00 0.00 C ATOM 945 O LYS B 15 7.139 -2.126 -5.861 1.00 0.00 O ATOM 946 CB LYS B 15 9.735 -2.647 -7.405 1.00 0.00 C ATOM 947 CG LYS B 15 10.536 -2.212 -8.621 1.00 0.00 C ATOM 948 CD LYS B 15 9.995 -2.837 -9.897 1.00 0.00 C ATOM 949 CE LYS B 15 11.118 -3.238 -10.840 1.00 0.00 C ATOM 950 NZ LYS B 15 11.961 -2.074 -11.228 1.00 0.00 N ATOM 0 H LYS B 15 11.383 -1.624 -5.876 1.00 0.00 H new ATOM 0 HA LYS B 15 8.988 -0.664 -7.054 1.00 0.00 H new ATOM 0 HB2 LYS B 15 10.306 -3.392 -6.851 1.00 0.00 H new ATOM 0 HB3 LYS B 15 8.818 -3.132 -7.739 1.00 0.00 H new ATOM 0 HG2 LYS B 15 10.508 -1.126 -8.707 1.00 0.00 H new ATOM 0 HG3 LYS B 15 11.580 -2.495 -8.490 1.00 0.00 H new ATOM 0 HD2 LYS B 15 9.396 -3.713 -9.649 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.333 -2.130 -10.397 1.00 0.00 H new ATOM 0 HE2 LYS B 15 11.741 -3.994 -10.362 1.00 0.00 H new ATOM 0 HE3 LYS B 15 10.695 -3.694 -11.735 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 12.628 -2.361 -11.973 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 11.353 -1.308 -11.584 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 12.492 -1.738 -10.399 1.00 0.00 H new ATOM 964 N GLU B 16 8.675 -2.119 -4.214 1.00 0.00 N ATOM 965 CA GLU B 16 7.732 -2.546 -3.188 1.00 0.00 C ATOM 966 C GLU B 16 6.972 -1.359 -2.608 1.00 0.00 C ATOM 967 O GLU B 16 5.787 -1.469 -2.297 1.00 0.00 O ATOM 968 CB GLU B 16 8.464 -3.294 -2.072 1.00 0.00 C ATOM 969 CG GLU B 16 8.325 -4.805 -2.160 1.00 0.00 C ATOM 970 CD GLU B 16 6.926 -5.283 -1.822 1.00 0.00 C ATOM 971 OE1 GLU B 16 6.031 -5.156 -2.684 1.00 0.00 O ATOM 972 OE2 GLU B 16 6.725 -5.782 -0.695 1.00 0.00 O ATOM 0 H GLU B 16 9.627 -1.973 -3.879 1.00 0.00 H new ATOM 0 HA GLU B 16 7.011 -3.217 -3.655 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.522 -3.032 -2.104 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.081 -2.958 -1.109 1.00 0.00 H new ATOM 0 HG2 GLU B 16 8.583 -5.132 -3.167 1.00 0.00 H new ATOM 0 HG3 GLU B 16 9.038 -5.272 -1.481 1.00 0.00 H new ATOM 979 N ILE B 17 7.650 -0.222 -2.466 1.00 0.00 N ATOM 980 CA ILE B 17 7.010 0.973 -1.928 1.00 0.00 C ATOM 981 C ILE B 17 6.160 1.648 -2.997 1.00 0.00 C ATOM 982 O ILE B 17 5.129 2.252 -2.697 1.00 0.00 O ATOM 983 CB ILE B 17 8.049 1.974 -1.379 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.356 3.241 -0.857 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.083 2.310 -2.445 1.00 0.00 C ATOM 986 CD1 ILE B 17 6.977 4.235 -1.938 1.00 0.00 C ATOM 0 H ILE B 17 8.632 -0.105 -2.714 1.00 0.00 H new ATOM 0 HA ILE B 17 6.371 0.659 -1.103 1.00 0.00 H new ATOM 0 HB ILE B 17 8.570 1.509 -0.542 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.456 2.952 -0.314 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.015 3.733 -0.142 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.807 3.017 -2.040 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.598 1.400 -2.752 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.586 2.754 -3.307 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.493 5.100 -1.484 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.874 4.557 -2.467 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.291 3.763 -2.642 1.00 0.00 H new ATOM 998 N GLU B 18 6.592 1.528 -4.247 1.00 0.00 N ATOM 999 CA GLU B 18 5.864 2.113 -5.364 1.00 0.00 C ATOM 1000 C GLU B 18 4.703 1.214 -5.770 1.00 0.00 C ATOM 1001 O GLU B 18 3.614 1.692 -6.089 1.00 0.00 O ATOM 1002 CB GLU B 18 6.800 2.332 -6.555 1.00 0.00 C ATOM 1003 CG GLU B 18 7.167 3.789 -6.781 1.00 0.00 C ATOM 1004 CD GLU B 18 7.392 4.113 -8.245 1.00 0.00 C ATOM 1005 OE1 GLU B 18 7.544 3.166 -9.046 1.00 0.00 O ATOM 1006 OE2 GLU B 18 7.417 5.313 -8.591 1.00 0.00 O ATOM 0 H GLU B 18 7.443 1.031 -4.511 1.00 0.00 H new ATOM 0 HA GLU B 18 5.467 3.078 -5.049 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.712 1.756 -6.400 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.326 1.942 -7.456 1.00 0.00 H new ATOM 0 HG2 GLU B 18 6.373 4.425 -6.390 1.00 0.00 H new ATOM 0 HG3 GLU B 18 8.070 4.024 -6.218 1.00 0.00 H new ATOM 1013 N ARG B 19 4.940 -0.095 -5.744 1.00 0.00 N ATOM 1014 CA ARG B 19 3.909 -1.060 -6.099 1.00 0.00 C ATOM 1015 C ARG B 19 2.879 -1.168 -4.984 1.00 0.00 C ATOM 1016 O ARG B 19 1.709 -1.461 -5.230 1.00 0.00 O ATOM 1017 CB ARG B 19 4.531 -2.431 -6.375 1.00 0.00 C ATOM 1018 CG ARG B 19 3.545 -3.445 -6.931 1.00 0.00 C ATOM 1019 CD ARG B 19 4.200 -4.800 -7.144 1.00 0.00 C ATOM 1020 NE ARG B 19 3.917 -5.722 -6.047 1.00 0.00 N ATOM 1021 CZ ARG B 19 4.167 -7.026 -6.099 1.00 0.00 C ATOM 1022 NH1 ARG B 19 4.704 -7.557 -7.189 1.00 0.00 N ATOM 1023 NH2 ARG B 19 3.882 -7.800 -5.061 1.00 0.00 N ATOM 0 H ARG B 19 5.835 -0.509 -5.481 1.00 0.00 H new ATOM 0 HA ARG B 19 3.411 -0.714 -7.005 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.354 -2.312 -7.080 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.957 -2.820 -5.450 1.00 0.00 H new ATOM 0 HG2 ARG B 19 2.704 -3.550 -6.246 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.142 -3.082 -7.876 1.00 0.00 H new ATOM 0 HD2 ARG B 19 3.846 -5.231 -8.080 1.00 0.00 H new ATOM 0 HD3 ARG B 19 5.278 -4.671 -7.240 1.00 0.00 H new ATOM 0 HE ARG B 19 3.505 -5.344 -5.194 1.00 0.00 H new ATOM 0 HH11 ARG B 19 4.926 -6.964 -7.989 1.00 0.00 H new ATOM 0 HH12 ARG B 19 4.895 -8.558 -7.227 1.00 0.00 H new ATOM 0 HH21 ARG B 19 3.470 -7.395 -4.221 1.00 0.00 H new ATOM 0 HH22 ARG B 19 4.075 -8.801 -5.103 1.00 0.00 H new ATOM 1037 N LEU B 20 3.321 -0.915 -3.756 1.00 0.00 N ATOM 1038 CA LEU B 20 2.434 -0.971 -2.606 1.00 0.00 C ATOM 1039 C LEU B 20 1.499 0.229 -2.608 1.00 0.00 C ATOM 1040 O LEU B 20 0.310 0.102 -2.323 1.00 0.00 O ATOM 1041 CB LEU B 20 3.241 -1.007 -1.307 1.00 0.00 C ATOM 1042 CG LEU B 20 3.717 -2.396 -0.879 1.00 0.00 C ATOM 1043 CD1 LEU B 20 4.877 -2.285 0.099 1.00 0.00 C ATOM 1044 CD2 LEU B 20 2.572 -3.185 -0.262 1.00 0.00 C ATOM 0 H LEU B 20 4.286 -0.670 -3.535 1.00 0.00 H new ATOM 0 HA LEU B 20 1.840 -1.883 -2.670 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.111 -0.360 -1.420 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.632 -0.586 -0.507 1.00 0.00 H new ATOM 0 HG LEU B 20 4.064 -2.929 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.202 -3.283 0.392 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.705 -1.759 -0.376 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.556 -1.733 0.983 1.00 0.00 H new ATOM 0 HD21 LEU B 20 2.929 -4.171 0.037 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.195 -2.655 0.613 1.00 0.00 H new ATOM 0 HD23 LEU B 20 1.771 -3.295 -0.993 1.00 0.00 H new ATOM 1056 N GLN B 21 2.048 1.396 -2.937 1.00 0.00 N ATOM 1057 CA GLN B 21 1.263 2.623 -2.983 1.00 0.00 C ATOM 1058 C GLN B 21 0.158 2.516 -4.028 1.00 0.00 C ATOM 1059 O GLN B 21 -0.979 2.919 -3.787 1.00 0.00 O ATOM 1060 CB GLN B 21 2.164 3.819 -3.295 1.00 0.00 C ATOM 1061 CG GLN B 21 1.541 5.159 -2.939 1.00 0.00 C ATOM 1062 CD GLN B 21 2.508 6.079 -2.222 1.00 0.00 C ATOM 1063 OE1 GLN B 21 2.196 6.624 -1.163 1.00 0.00 O ATOM 1064 NE2 GLN B 21 3.692 6.258 -2.796 1.00 0.00 N ATOM 0 H GLN B 21 3.033 1.516 -3.175 1.00 0.00 H new ATOM 0 HA GLN B 21 0.804 2.771 -2.006 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.102 3.708 -2.751 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.408 3.812 -4.357 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.190 5.645 -3.849 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.668 4.993 -2.308 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.910 5.787 -3.674 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.384 6.867 -2.359 1.00 0.00 H new ATOM 1073 N LYS B 22 0.498 1.966 -5.189 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.472 1.806 -6.266 1.00 0.00 C ATOM 1075 C LYS B 22 -1.583 0.845 -5.854 1.00 0.00 C ATOM 1076 O LYS B 22 -2.749 1.043 -6.196 1.00 0.00 O ATOM 1077 CB LYS B 22 0.220 1.293 -7.531 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.678 1.295 -8.758 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.381 0.113 -9.666 1.00 0.00 C ATOM 1080 CE LYS B 22 -0.588 -1.209 -8.945 1.00 0.00 C ATOM 1081 NZ LYS B 22 -1.109 -2.264 -9.857 1.00 0.00 N ATOM 0 H LYS B 22 1.434 1.625 -5.408 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.915 2.780 -6.473 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.096 1.909 -7.731 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.577 0.279 -7.354 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.722 1.263 -8.446 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.539 2.224 -9.311 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -1.027 0.155 -10.543 1.00 0.00 H new ATOM 0 HD3 LYS B 22 0.647 0.177 -10.024 1.00 0.00 H new ATOM 0 HE2 LYS B 22 0.357 -1.538 -8.512 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -1.285 -1.067 -8.119 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -1.236 -3.149 -9.327 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -2.023 -1.962 -10.251 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -0.432 -2.419 -10.631 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.211 -0.198 -5.118 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.173 -1.193 -4.659 1.00 0.00 C ATOM 1097 C GLU B 23 -3.178 -0.581 -3.687 1.00 0.00 C ATOM 1098 O GLU B 23 -4.363 -0.919 -3.711 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.447 -2.361 -3.989 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.250 -3.651 -3.978 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.382 -4.877 -3.772 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -0.512 -4.844 -2.877 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.573 -5.870 -4.505 1.00 0.00 O ATOM 0 H GLU B 23 -0.250 -0.376 -4.827 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.718 -1.559 -5.529 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.503 -2.535 -4.505 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.203 -2.086 -2.963 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.997 -3.602 -3.186 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.790 -3.747 -4.920 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.704 0.320 -2.832 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.576 0.968 -1.858 1.00 0.00 C ATOM 1112 C ILE B 24 -4.621 1.827 -2.572 1.00 0.00 C ATOM 1113 O ILE B 24 -5.789 1.858 -2.185 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.776 1.813 -0.811 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.632 3.284 -1.229 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.399 1.210 -0.569 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.825 4.132 -0.844 1.00 0.00 C ATOM 0 H ILE B 24 -1.729 0.616 -2.793 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.085 0.181 -1.301 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.352 1.787 0.114 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.735 3.700 -0.769 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.490 3.336 -2.308 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.861 1.814 0.162 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.508 0.194 -0.190 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.841 1.190 -1.505 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.660 5.160 -1.167 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.721 3.739 -1.325 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.954 4.108 0.238 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.185 2.518 -3.623 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.073 3.372 -4.400 1.00 0.00 C ATOM 1131 C GLU B 25 -6.225 2.559 -4.976 1.00 0.00 C ATOM 1132 O GLU B 25 -7.381 2.979 -4.923 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.300 4.057 -5.529 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.922 5.366 -5.985 1.00 0.00 C ATOM 1135 CD GLU B 25 -3.963 6.536 -5.875 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -3.083 6.666 -6.751 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -4.093 7.321 -4.913 1.00 0.00 O ATOM 0 H GLU B 25 -3.220 2.501 -3.954 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.480 4.136 -3.738 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.279 4.246 -5.197 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.238 3.378 -6.380 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.251 5.267 -7.019 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -5.809 5.571 -5.386 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.904 1.389 -5.518 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.916 0.514 -6.094 1.00 0.00 C ATOM 1146 C ARG B 26 -7.999 0.211 -5.066 1.00 0.00 C ATOM 1147 O ARG B 26 -9.192 0.343 -5.343 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.281 -0.788 -6.586 1.00 0.00 C ATOM 1149 CG ARG B 26 -6.829 -1.266 -7.920 1.00 0.00 C ATOM 1150 CD ARG B 26 -5.914 -0.876 -9.070 1.00 0.00 C ATOM 1151 NE ARG B 26 -6.547 -1.088 -10.369 1.00 0.00 N ATOM 1152 CZ ARG B 26 -6.779 -2.290 -10.887 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -6.432 -3.381 -10.217 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -7.359 -2.402 -12.074 1.00 0.00 N ATOM 0 H ARG B 26 -4.952 1.026 -5.570 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.369 1.024 -6.944 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.204 -0.646 -6.675 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.439 -1.565 -5.838 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -6.947 -2.349 -7.899 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -7.819 -0.840 -8.081 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -5.633 0.173 -8.970 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -4.994 -1.459 -9.015 1.00 0.00 H new ATOM 0 HE ARG B 26 -6.826 -0.269 -10.908 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -5.987 -3.298 -9.303 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -6.611 -4.303 -10.616 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -7.628 -1.565 -12.591 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -7.536 -3.325 -12.470 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.572 -0.187 -3.871 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.504 -0.498 -2.795 1.00 0.00 C ATOM 1170 C HIS B 27 -9.274 0.750 -2.375 1.00 0.00 C ATOM 1171 O HIS B 27 -10.381 0.660 -1.843 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.755 -1.079 -1.594 1.00 0.00 C ATOM 1173 CG HIS B 27 -7.819 -2.573 -1.516 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -8.912 -3.256 -1.025 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -6.916 -3.518 -1.872 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -8.678 -4.555 -1.080 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -7.475 -4.740 -1.590 1.00 0.00 N ATOM 0 H HIS B 27 -6.589 -0.301 -3.625 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.214 -1.239 -3.161 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.711 -0.770 -1.643 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.170 -0.657 -0.678 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -5.939 -3.343 -2.298 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -9.356 -5.333 -0.762 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -7.032 -5.645 -1.749 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.681 1.916 -2.620 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.310 3.183 -2.271 1.00 0.00 C ATOM 1188 C LYS B 28 -10.400 3.542 -3.275 1.00 0.00 C ATOM 1189 O LYS B 28 -11.344 4.263 -2.951 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.264 4.298 -2.216 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.747 5.552 -1.505 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.373 6.808 -2.276 1.00 0.00 C ATOM 1193 CE LYS B 28 -9.260 6.999 -3.495 1.00 0.00 C ATOM 1194 NZ LYS B 28 -9.571 8.434 -3.737 1.00 0.00 N ATOM 0 H LYS B 28 -7.765 2.008 -3.059 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.767 3.075 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.373 3.924 -1.711 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.969 4.558 -3.232 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.829 5.508 -1.382 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.314 5.595 -0.506 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.459 7.676 -1.623 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.331 6.747 -2.589 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -8.766 6.582 -4.372 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -10.188 6.445 -3.359 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -10.178 8.521 -4.577 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -10.066 8.826 -2.910 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -8.687 8.959 -3.893 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.263 3.033 -4.495 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.237 3.298 -5.547 1.00 0.00 C ATOM 1210 C GLN B 29 -12.473 2.424 -5.372 1.00 0.00 C ATOM 1211 O GLN B 29 -13.592 2.850 -5.656 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.613 3.051 -6.922 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.322 3.783 -8.051 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.483 3.863 -9.311 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.515 3.119 -9.475 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.850 4.769 -10.210 1.00 0.00 N ATOM 0 H GLN B 29 -9.487 2.435 -4.779 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.539 4.343 -5.476 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.568 3.361 -6.899 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.624 1.981 -7.130 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.260 3.276 -8.275 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.575 4.791 -7.723 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -11.659 5.365 -10.033 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.323 4.869 -11.078 1.00 0.00 H new ATOM 1225 N SER B 30 -12.263 1.199 -4.901 1.00 0.00 N ATOM 1226 CA SER B 30 -13.362 0.265 -4.687 1.00 0.00 C ATOM 1227 C SER B 30 -14.166 0.647 -3.448 1.00 0.00 C ATOM 1228 O SER B 30 -15.387 0.495 -3.417 1.00 0.00 O ATOM 1229 CB SER B 30 -12.827 -1.161 -4.542 1.00 0.00 C ATOM 1230 OG SER B 30 -11.743 -1.210 -3.631 1.00 0.00 O ATOM 0 H SER B 30 -11.343 0.830 -4.661 1.00 0.00 H new ATOM 0 HA SER B 30 -14.020 0.312 -5.555 1.00 0.00 H new ATOM 0 HB2 SER B 30 -13.625 -1.819 -4.198 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.505 -1.532 -5.515 1.00 0.00 H new ATOM 0 HG SER B 30 -11.664 -0.349 -3.170 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.473 1.146 -2.429 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.122 1.553 -1.189 1.00 0.00 C ATOM 1238 C ILE B 31 -14.816 2.901 -1.354 1.00 0.00 C ATOM 1239 O ILE B 31 -15.814 3.182 -0.691 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.105 1.634 -0.033 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.773 2.118 1.256 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.952 2.550 -0.408 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.621 1.062 1.928 1.00 0.00 C ATOM 0 H ILE B 31 -12.462 1.278 -2.438 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.870 0.797 -0.948 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.715 0.632 0.145 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -13.003 2.452 1.952 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.396 2.984 1.030 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.242 2.598 0.418 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.452 2.161 -1.295 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.334 3.549 -0.616 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.064 1.474 2.835 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.413 0.745 1.249 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.999 0.205 2.185 1.00 0.00 H new