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 : no HD1:sc= -1.6 K(o=-2.9,f=-0.018) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -1.3 K(o=-2.9,f=-1.6) USER MOD Set 2.1: A 28 LYS NZ :NH3+ -124:sc= -0.894 (180deg=-1.4!) USER MOD Set 2.2: A 32 LYS NZ :NH3+ -170:sc= -0.0553 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 15 LYS NZ :NH3+ -163:sc=-0.00306 (180deg=-0.11) USER MOD Single : A 21 GLN : amide:sc=-0.00501 X(o=-0.005,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HE2:sc= -5.17! K(o=-5.2!,f=-3.3) USER MOD Single : A 29 GLN : amide:sc= -0.0144 X(o=-0.014,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 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+ -162:sc= 0 (180deg=-0.106) USER MOD Single : B 21 GLN : amide:sc=-0.00209 X(o=-0.0021,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HE2:sc= -5.07! K(o=-5.1!,f=-3.3) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= -0.0224 X(o=-0.022,f=0) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.965 -3.382 2.415 1.00 0.00 N ATOM 205 CA HIS A 13 -12.213 -2.601 1.439 1.00 0.00 C ATOM 206 C HIS A 13 -11.565 -1.398 2.103 1.00 0.00 C ATOM 207 O HIS A 13 -10.514 -0.941 1.672 1.00 0.00 O ATOM 208 CB HIS A 13 -13.108 -2.107 0.308 1.00 0.00 C ATOM 209 CG HIS A 13 -13.923 -3.170 -0.345 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.531 -4.488 -0.439 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.124 -3.090 -0.951 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.461 -5.176 -1.078 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.440 -4.348 -1.399 1.00 0.00 N ATOM 0 HA HIS A 13 -11.448 -3.258 1.027 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.778 -1.342 0.700 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.486 -1.628 -0.448 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.726 -2.201 -1.063 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.427 -6.232 -1.300 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.292 -4.603 -1.899 1.00 0.00 H new ATOM 222 N ALA A 14 -12.204 -0.882 3.148 1.00 0.00 N ATOM 223 CA ALA A 14 -11.679 0.274 3.859 1.00 0.00 C ATOM 224 C ALA A 14 -10.419 -0.103 4.618 1.00 0.00 C ATOM 225 O ALA A 14 -9.373 0.522 4.453 1.00 0.00 O ATOM 226 CB ALA A 14 -12.727 0.839 4.807 1.00 0.00 C ATOM 0 H ALA A 14 -13.082 -1.245 3.519 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.427 1.045 3.131 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.317 1.703 5.330 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.606 1.143 4.238 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.010 0.076 5.533 1.00 0.00 H new ATOM 232 N LYS A 15 -10.516 -1.145 5.435 1.00 0.00 N ATOM 233 CA LYS A 15 -9.364 -1.608 6.191 1.00 0.00 C ATOM 234 C LYS A 15 -8.275 -2.099 5.240 1.00 0.00 C ATOM 235 O LYS A 15 -7.098 -2.155 5.601 1.00 0.00 O ATOM 236 CB LYS A 15 -9.767 -2.728 7.153 1.00 0.00 C ATOM 237 CG LYS A 15 -9.654 -2.342 8.618 1.00 0.00 C ATOM 238 CD LYS A 15 -10.574 -3.182 9.489 1.00 0.00 C ATOM 239 CE LYS A 15 -11.483 -2.312 10.341 1.00 0.00 C ATOM 240 NZ LYS A 15 -10.709 -1.454 11.280 1.00 0.00 N ATOM 0 H LYS A 15 -11.371 -1.679 5.589 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.975 -0.774 6.775 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.795 -3.024 6.942 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.139 -3.599 6.966 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.623 -2.467 8.950 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.901 -1.287 8.737 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.179 -3.833 8.858 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.977 -3.827 10.134 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.094 -1.683 9.694 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.166 -2.946 10.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.340 -1.099 12.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.944 -2.012 11.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.301 -0.651 10.760 1.00 0.00 H new ATOM 254 N GLU A 16 -8.675 -2.448 4.018 1.00 0.00 N ATOM 255 CA GLU A 16 -7.739 -2.928 3.012 1.00 0.00 C ATOM 256 C GLU A 16 -6.910 -1.781 2.442 1.00 0.00 C ATOM 257 O GLU A 16 -5.702 -1.920 2.251 1.00 0.00 O ATOM 258 CB GLU A 16 -8.491 -3.637 1.884 1.00 0.00 C ATOM 259 CG GLU A 16 -8.630 -5.137 2.094 1.00 0.00 C ATOM 260 CD GLU A 16 -7.301 -5.862 2.023 1.00 0.00 C ATOM 261 OE1 GLU A 16 -6.474 -5.677 2.941 1.00 0.00 O ATOM 262 OE2 GLU A 16 -7.086 -6.613 1.050 1.00 0.00 O ATOM 0 H GLU A 16 -9.644 -2.406 3.704 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.063 -3.635 3.492 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.484 -3.198 1.789 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.971 -3.457 0.943 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.090 -5.323 3.065 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.303 -5.545 1.340 1.00 0.00 H new ATOM 269 N ILE A 17 -7.557 -0.648 2.171 1.00 0.00 N ATOM 270 CA ILE A 17 -6.853 0.504 1.624 1.00 0.00 C ATOM 271 C ILE A 17 -5.886 1.083 2.659 1.00 0.00 C ATOM 272 O ILE A 17 -4.759 1.454 2.333 1.00 0.00 O ATOM 273 CB ILE A 17 -7.842 1.593 1.110 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.283 2.550 2.228 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.063 0.944 0.476 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.280 3.647 2.514 1.00 0.00 C ATOM 0 H ILE A 17 -8.556 -0.507 2.320 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.275 0.163 0.765 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.310 2.180 0.361 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.236 3.002 1.953 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.453 1.977 3.140 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.744 1.718 0.122 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.750 0.324 -0.364 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.571 0.324 1.215 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.657 4.285 3.314 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.333 3.203 2.820 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.128 4.244 1.615 1.00 0.00 H new ATOM 288 N GLU A 18 -6.333 1.140 3.911 1.00 0.00 N ATOM 289 CA GLU A 18 -5.506 1.662 4.992 1.00 0.00 C ATOM 290 C GLU A 18 -4.367 0.701 5.314 1.00 0.00 C ATOM 291 O GLU A 18 -3.313 1.111 5.802 1.00 0.00 O ATOM 292 CB GLU A 18 -6.354 1.903 6.242 1.00 0.00 C ATOM 293 CG GLU A 18 -6.628 3.372 6.517 1.00 0.00 C ATOM 294 CD GLU A 18 -7.087 3.622 7.940 1.00 0.00 C ATOM 295 OE1 GLU A 18 -7.879 2.809 8.461 1.00 0.00 O ATOM 296 OE2 GLU A 18 -6.655 4.633 8.534 1.00 0.00 O ATOM 0 H GLU A 18 -7.261 0.832 4.200 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.079 2.610 4.665 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.304 1.379 6.133 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.847 1.469 7.104 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.724 3.949 6.324 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.389 3.732 5.825 1.00 0.00 H new ATOM 303 N ARG A 19 -4.586 -0.580 5.038 1.00 0.00 N ATOM 304 CA ARG A 19 -3.578 -1.601 5.299 1.00 0.00 C ATOM 305 C ARG A 19 -2.470 -1.556 4.252 1.00 0.00 C ATOM 306 O ARG A 19 -1.303 -1.801 4.561 1.00 0.00 O ATOM 307 CB ARG A 19 -4.221 -2.989 5.320 1.00 0.00 C ATOM 308 CG ARG A 19 -4.606 -3.460 6.713 1.00 0.00 C ATOM 309 CD ARG A 19 -5.208 -4.856 6.683 1.00 0.00 C ATOM 310 NE ARG A 19 -4.182 -5.895 6.694 1.00 0.00 N ATOM 311 CZ ARG A 19 -3.364 -6.110 7.720 1.00 0.00 C ATOM 312 NH1 ARG A 19 -3.453 -5.360 8.810 1.00 0.00 N ATOM 313 NH2 ARG A 19 -2.457 -7.075 7.656 1.00 0.00 N ATOM 0 H ARG A 19 -5.452 -0.936 4.634 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.137 -1.397 6.275 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.111 -2.978 4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.529 -3.708 4.881 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.726 -3.456 7.356 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.322 -2.763 7.149 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.865 -4.986 7.543 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.825 -4.965 5.791 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.088 -6.488 5.870 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.150 -4.617 8.862 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.825 -5.526 9.596 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.386 -7.654 6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.830 -7.239 8.444 1.00 0.00 H new ATOM 327 N LEU A 20 -2.836 -1.237 3.015 1.00 0.00 N ATOM 328 CA LEU A 20 -1.864 -1.157 1.934 1.00 0.00 C ATOM 329 C LEU A 20 -0.967 0.062 2.116 1.00 0.00 C ATOM 330 O LEU A 20 0.228 0.016 1.824 1.00 0.00 O ATOM 331 CB LEU A 20 -2.572 -1.095 0.581 1.00 0.00 C ATOM 332 CG LEU A 20 -2.846 -2.452 -0.070 1.00 0.00 C ATOM 333 CD1 LEU A 20 -1.562 -3.258 -0.186 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.890 -3.221 0.727 1.00 0.00 C ATOM 0 H LEU A 20 -3.796 -1.031 2.738 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.245 -2.054 1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.520 -0.572 0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.967 -0.497 -0.101 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.234 -2.281 -1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.777 -4.220 -0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.843 -2.712 -0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.144 -3.421 0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.074 -4.184 0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.527 -3.381 1.742 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.817 -2.649 0.759 1.00 0.00 H new ATOM 346 N GLN A 21 -1.551 1.149 2.611 1.00 0.00 N ATOM 347 CA GLN A 21 -0.802 2.377 2.844 1.00 0.00 C ATOM 348 C GLN A 21 0.216 2.178 3.963 1.00 0.00 C ATOM 349 O GLN A 21 1.377 2.568 3.839 1.00 0.00 O ATOM 350 CB GLN A 21 -1.752 3.522 3.199 1.00 0.00 C ATOM 351 CG GLN A 21 -1.560 4.760 2.338 1.00 0.00 C ATOM 352 CD GLN A 21 -0.596 5.755 2.954 1.00 0.00 C ATOM 353 OE1 GLN A 21 -1.006 6.686 3.647 1.00 0.00 O ATOM 354 NE2 GLN A 21 0.693 5.563 2.702 1.00 0.00 N ATOM 0 H GLN A 21 -2.539 1.204 2.858 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.270 2.632 1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.780 3.175 3.098 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.608 3.791 4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.191 4.462 1.357 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.525 5.243 2.182 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.988 4.777 2.122 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.389 6.201 3.088 1.00 0.00 H new ATOM 363 N LYS A 22 -0.226 1.560 5.055 1.00 0.00 N ATOM 364 CA LYS A 22 0.650 1.303 6.189 1.00 0.00 C ATOM 365 C LYS A 22 1.800 0.392 5.777 1.00 0.00 C ATOM 366 O LYS A 22 2.911 0.499 6.297 1.00 0.00 O ATOM 367 CB LYS A 22 -0.136 0.668 7.338 1.00 0.00 C ATOM 368 CG LYS A 22 -0.409 1.624 8.488 1.00 0.00 C ATOM 369 CD LYS A 22 -1.367 2.730 8.078 1.00 0.00 C ATOM 370 CE LYS A 22 -0.625 3.919 7.490 1.00 0.00 C ATOM 371 NZ LYS A 22 -1.367 5.194 7.692 1.00 0.00 N ATOM 0 H LYS A 22 -1.183 1.230 5.176 1.00 0.00 H new ATOM 0 HA LYS A 22 1.060 2.254 6.528 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.085 0.293 6.955 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.418 -0.192 7.715 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.828 1.072 9.330 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.529 2.062 8.829 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.077 2.345 7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.945 3.052 8.944 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.360 3.996 7.951 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.467 3.757 6.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.827 5.980 7.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.297 5.131 7.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.496 5.363 8.710 1.00 0.00 H new ATOM 385 N GLU A 23 1.524 -0.504 4.834 1.00 0.00 N ATOM 386 CA GLU A 23 2.534 -1.434 4.347 1.00 0.00 C ATOM 387 C GLU A 23 3.647 -0.689 3.622 1.00 0.00 C ATOM 388 O GLU A 23 4.826 -0.907 3.896 1.00 0.00 O ATOM 389 CB GLU A 23 1.902 -2.469 3.415 1.00 0.00 C ATOM 390 CG GLU A 23 2.737 -3.729 3.251 1.00 0.00 C ATOM 391 CD GLU A 23 3.217 -4.287 4.577 1.00 0.00 C ATOM 392 OE1 GLU A 23 2.364 -4.655 5.410 1.00 0.00 O ATOM 393 OE2 GLU A 23 4.447 -4.355 4.780 1.00 0.00 O ATOM 0 H GLU A 23 0.610 -0.605 4.393 1.00 0.00 H new ATOM 0 HA GLU A 23 2.964 -1.950 5.206 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.920 -2.742 3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.746 -2.017 2.436 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.148 -4.486 2.734 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.598 -3.510 2.620 1.00 0.00 H new ATOM 400 N ILE A 24 3.272 0.197 2.704 1.00 0.00 N ATOM 401 CA ILE A 24 4.256 0.972 1.962 1.00 0.00 C ATOM 402 C ILE A 24 5.036 1.886 2.901 1.00 0.00 C ATOM 403 O ILE A 24 6.154 2.295 2.594 1.00 0.00 O ATOM 404 CB ILE A 24 3.604 1.816 0.845 1.00 0.00 C ATOM 405 CG1 ILE A 24 4.655 2.685 0.146 1.00 0.00 C ATOM 406 CG2 ILE A 24 2.488 2.677 1.411 1.00 0.00 C ATOM 407 CD1 ILE A 24 4.080 3.598 -0.911 1.00 0.00 C ATOM 0 H ILE A 24 2.302 0.394 2.459 1.00 0.00 H new ATOM 0 HA ILE A 24 4.937 0.260 1.495 1.00 0.00 H new ATOM 0 HB ILE A 24 3.174 1.139 0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.171 3.288 0.893 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.403 2.038 -0.313 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.040 3.265 0.610 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.728 2.038 1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.894 3.347 2.169 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.882 4.182 -1.363 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.589 3.001 -1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.354 4.271 -0.455 1.00 0.00 H new ATOM 419 N GLU A 25 4.441 2.200 4.050 1.00 0.00 N ATOM 420 CA GLU A 25 5.091 3.058 5.031 1.00 0.00 C ATOM 421 C GLU A 25 6.296 2.350 5.640 1.00 0.00 C ATOM 422 O GLU A 25 7.391 2.913 5.709 1.00 0.00 O ATOM 423 CB GLU A 25 4.104 3.452 6.131 1.00 0.00 C ATOM 424 CG GLU A 25 4.349 4.840 6.700 1.00 0.00 C ATOM 425 CD GLU A 25 4.995 4.802 8.071 1.00 0.00 C ATOM 426 OE1 GLU A 25 4.436 4.143 8.973 1.00 0.00 O ATOM 427 OE2 GLU A 25 6.059 5.432 8.244 1.00 0.00 O ATOM 0 H GLU A 25 3.514 1.873 4.321 1.00 0.00 H new ATOM 0 HA GLU A 25 5.433 3.961 4.526 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.091 3.406 5.732 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.162 2.722 6.938 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.987 5.401 6.017 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.402 5.375 6.763 1.00 0.00 H new ATOM 434 N ARG A 26 6.091 1.109 6.072 1.00 0.00 N ATOM 435 CA ARG A 26 7.167 0.325 6.667 1.00 0.00 C ATOM 436 C ARG A 26 8.243 0.019 5.631 1.00 0.00 C ATOM 437 O ARG A 26 9.440 0.019 5.938 1.00 0.00 O ATOM 438 CB ARG A 26 6.617 -0.979 7.249 1.00 0.00 C ATOM 439 CG ARG A 26 6.339 -0.910 8.742 1.00 0.00 C ATOM 440 CD ARG A 26 5.226 0.076 9.056 1.00 0.00 C ATOM 441 NE ARG A 26 4.297 -0.448 10.053 1.00 0.00 N ATOM 442 CZ ARG A 26 4.630 -0.682 11.318 1.00 0.00 C ATOM 443 NH1 ARG A 26 5.864 -0.441 11.737 1.00 0.00 N ATOM 444 NH2 ARG A 26 3.727 -1.158 12.165 1.00 0.00 N ATOM 0 H ARG A 26 5.194 0.627 6.021 1.00 0.00 H new ATOM 0 HA ARG A 26 7.612 0.911 7.471 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.696 -1.239 6.728 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.329 -1.782 7.057 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.064 -1.899 9.108 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.247 -0.616 9.269 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.659 1.008 9.418 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.682 0.312 8.142 1.00 0.00 H new ATOM 0 HE ARG A 26 3.339 -0.645 9.762 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.561 -0.075 11.088 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.117 -0.621 12.708 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.776 -1.345 11.845 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.983 -1.337 13.136 1.00 0.00 H new ATOM 458 N HIS A 27 7.813 -0.224 4.398 1.00 0.00 N ATOM 459 CA HIS A 27 8.736 -0.516 3.318 1.00 0.00 C ATOM 460 C HIS A 27 9.464 0.749 2.888 1.00 0.00 C ATOM 461 O HIS A 27 10.546 0.682 2.311 1.00 0.00 O ATOM 462 CB HIS A 27 7.982 -1.123 2.134 1.00 0.00 C ATOM 463 CG HIS A 27 8.466 -2.486 1.752 1.00 0.00 C ATOM 464 ND1 HIS A 27 9.523 -2.698 0.891 1.00 0.00 N ATOM 465 CD2 HIS A 27 8.031 -3.715 2.121 1.00 0.00 C ATOM 466 CE1 HIS A 27 9.716 -3.998 0.746 1.00 0.00 C ATOM 467 NE2 HIS A 27 8.825 -4.635 1.482 1.00 0.00 N ATOM 0 H HIS A 27 6.830 -0.224 4.126 1.00 0.00 H new ATOM 0 HA HIS A 27 9.474 -1.236 3.672 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.921 -1.179 2.379 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.076 -0.459 1.275 1.00 0.00 H new ATOM 0 HD1 HIS A 27 10.070 -1.966 0.437 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.213 -3.931 2.792 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.474 -4.460 0.130 1.00 0.00 H new ATOM 476 N LYS A 28 8.864 1.902 3.181 1.00 0.00 N ATOM 477 CA LYS A 28 9.456 3.185 2.830 1.00 0.00 C ATOM 478 C LYS A 28 10.595 3.526 3.779 1.00 0.00 C ATOM 479 O LYS A 28 11.574 4.162 3.389 1.00 0.00 O ATOM 480 CB LYS A 28 8.397 4.289 2.865 1.00 0.00 C ATOM 481 CG LYS A 28 8.954 5.675 2.584 1.00 0.00 C ATOM 482 CD LYS A 28 8.294 6.728 3.459 1.00 0.00 C ATOM 483 CE LYS A 28 9.144 7.056 4.676 1.00 0.00 C ATOM 484 NZ LYS A 28 9.313 8.525 4.857 1.00 0.00 N ATOM 0 H LYS A 28 7.967 1.970 3.661 1.00 0.00 H new ATOM 0 HA LYS A 28 9.855 3.112 1.818 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.623 4.062 2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.918 4.291 3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.030 5.678 2.758 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.800 5.924 1.534 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.127 7.634 2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.316 6.372 3.783 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.681 6.631 5.567 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.123 6.588 4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.326 8.757 4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.864 9.026 4.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.867 8.818 5.750 1.00 0.00 H new ATOM 498 N GLN A 29 10.465 3.091 5.026 1.00 0.00 N ATOM 499 CA GLN A 29 11.490 3.344 6.029 1.00 0.00 C ATOM 500 C GLN A 29 12.718 2.481 5.764 1.00 0.00 C ATOM 501 O GLN A 29 13.852 2.944 5.883 1.00 0.00 O ATOM 502 CB GLN A 29 10.946 3.066 7.431 1.00 0.00 C ATOM 503 CG GLN A 29 11.990 3.202 8.527 1.00 0.00 C ATOM 504 CD GLN A 29 11.793 4.450 9.367 1.00 0.00 C ATOM 505 OE1 GLN A 29 12.619 5.363 9.344 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.697 4.493 10.114 1.00 0.00 N ATOM 0 H GLN A 29 9.662 2.563 5.366 1.00 0.00 H new ATOM 0 HA GLN A 29 11.779 4.393 5.967 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.125 3.753 7.636 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.532 2.058 7.458 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.951 2.324 9.172 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.983 3.224 8.078 1.00 0.00 H new ATOM 0 HE21 GLN A 29 10.040 3.713 10.101 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.511 5.306 10.701 1.00 0.00 H new ATOM 515 N SER A 30 12.483 1.223 5.400 1.00 0.00 N ATOM 516 CA SER A 30 13.573 0.296 5.116 1.00 0.00 C ATOM 517 C SER A 30 14.317 0.690 3.840 1.00 0.00 C ATOM 518 O SER A 30 15.547 0.636 3.785 1.00 0.00 O ATOM 519 CB SER A 30 13.034 -1.130 4.985 1.00 0.00 C ATOM 520 OG SER A 30 13.216 -1.857 6.187 1.00 0.00 O ATOM 0 H SER A 30 11.550 0.824 5.295 1.00 0.00 H new ATOM 0 HA SER A 30 14.276 0.340 5.948 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.974 -1.100 4.732 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.543 -1.640 4.167 1.00 0.00 H new ATOM 0 HG SER A 30 12.862 -2.764 6.077 1.00 0.00 H new ATOM 526 N ILE A 31 13.564 1.082 2.817 1.00 0.00 N ATOM 527 CA ILE A 31 14.152 1.480 1.539 1.00 0.00 C ATOM 528 C ILE A 31 14.829 2.842 1.647 1.00 0.00 C ATOM 529 O ILE A 31 15.777 3.132 0.916 1.00 0.00 O ATOM 530 CB ILE A 31 13.079 1.522 0.429 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.660 2.010 -0.897 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.929 2.423 0.838 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.480 0.973 -1.615 1.00 0.00 C ATOM 0 H ILE A 31 12.546 1.133 2.846 1.00 0.00 H new ATOM 0 HA ILE A 31 14.903 0.734 1.279 1.00 0.00 H new ATOM 0 HB ILE A 31 12.715 0.504 0.291 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.844 2.329 -1.546 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.281 2.887 -0.711 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.182 2.442 0.045 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.477 2.043 1.754 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.301 3.433 1.009 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.860 1.391 -2.547 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.317 0.671 -0.985 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.858 0.105 -1.833 1.00 0.00 H new ATOM 545 N LYS A 32 14.345 3.668 2.564 1.00 0.00 N ATOM 546 CA LYS A 32 14.913 4.994 2.768 1.00 0.00 C ATOM 547 C LYS A 32 16.179 4.916 3.615 1.00 0.00 C ATOM 548 O LYS A 32 17.023 5.811 3.569 1.00 0.00 O ATOM 549 CB LYS A 32 13.891 5.913 3.440 1.00 0.00 C ATOM 550 CG LYS A 32 12.965 6.614 2.458 1.00 0.00 C ATOM 551 CD LYS A 32 12.766 8.074 2.828 1.00 0.00 C ATOM 552 CE LYS A 32 11.370 8.555 2.467 1.00 0.00 C ATOM 553 NZ LYS A 32 11.146 9.968 2.876 1.00 0.00 N ATOM 0 H LYS A 32 13.562 3.444 3.178 1.00 0.00 H new ATOM 0 HA LYS A 32 15.173 5.406 1.793 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.292 5.328 4.137 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.420 6.664 4.027 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.380 6.545 1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.000 6.107 2.440 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.932 8.205 3.897 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.507 8.685 2.313 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.220 8.461 1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.630 7.916 2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.139 10.205 2.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.427 10.090 3.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.716 10.598 2.275 1.00 0.00 H new ATOM 567 N LYS A 33 16.304 3.843 4.392 1.00 0.00 N ATOM 568 CA LYS A 33 17.466 3.656 5.251 1.00 0.00 C ATOM 569 C LYS A 33 18.655 3.110 4.469 1.00 0.00 C ATOM 570 O LYS A 33 19.791 3.532 4.683 1.00 0.00 O ATOM 571 CB LYS A 33 17.124 2.714 6.408 1.00 0.00 C ATOM 572 CG LYS A 33 16.827 3.436 7.712 1.00 0.00 C ATOM 573 CD LYS A 33 18.072 3.566 8.574 1.00 0.00 C ATOM 574 CE LYS A 33 17.768 3.295 10.038 1.00 0.00 C ATOM 575 NZ LYS A 33 18.915 3.649 10.918 1.00 0.00 N ATOM 0 H LYS A 33 15.615 3.092 4.443 1.00 0.00 H new ATOM 0 HA LYS A 33 17.744 4.631 5.651 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.259 2.111 6.131 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.955 2.027 6.564 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.427 4.427 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 33 16.058 2.894 8.262 1.00 0.00 H new ATOM 0 HD2 LYS A 33 18.832 2.868 8.224 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.487 4.568 8.467 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.890 3.867 10.338 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.522 2.241 10.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.667 3.449 11.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 19.746 3.085 10.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.134 4.660 10.813 1.00 0.00 H new ATOM 885 N SER B 11 16.622 -2.453 -4.111 1.00 0.00 N ATOM 886 CA SER B 11 15.927 -2.354 -5.385 1.00 0.00 C ATOM 887 C SER B 11 14.547 -2.987 -5.266 1.00 0.00 C ATOM 888 O SER B 11 13.557 -2.464 -5.790 1.00 0.00 O ATOM 889 CB SER B 11 16.731 -3.041 -6.490 1.00 0.00 C ATOM 890 OG SER B 11 16.432 -2.484 -7.760 1.00 0.00 O ATOM 0 HA SER B 11 15.817 -1.301 -5.646 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.797 -2.938 -6.286 1.00 0.00 H new ATOM 0 HB3 SER B 11 16.509 -4.108 -6.496 1.00 0.00 H new ATOM 0 HG SER B 11 16.960 -2.939 -8.449 1.00 0.00 H new ATOM 896 N HIS B 12 14.484 -4.113 -4.559 1.00 0.00 N ATOM 897 CA HIS B 12 13.228 -4.813 -4.357 1.00 0.00 C ATOM 898 C HIS B 12 12.345 -4.037 -3.373 1.00 0.00 C ATOM 899 O HIS B 12 11.121 -4.039 -3.496 1.00 0.00 O ATOM 900 CB HIS B 12 13.511 -6.261 -3.894 1.00 0.00 C ATOM 901 CG HIS B 12 12.649 -6.769 -2.774 1.00 0.00 C ATOM 902 ND1 HIS B 12 11.437 -7.398 -2.975 1.00 0.00 N ATOM 903 CD2 HIS B 12 12.836 -6.737 -1.436 1.00 0.00 C ATOM 904 CE1 HIS B 12 10.917 -7.728 -1.806 1.00 0.00 C ATOM 905 NE2 HIS B 12 11.747 -7.339 -0.857 1.00 0.00 N ATOM 0 H HIS B 12 15.290 -4.556 -4.119 1.00 0.00 H new ATOM 0 HA HIS B 12 12.676 -4.874 -5.295 1.00 0.00 H new ATOM 0 HB2 HIS B 12 13.392 -6.926 -4.749 1.00 0.00 H new ATOM 0 HB3 HIS B 12 14.554 -6.326 -3.583 1.00 0.00 H new ATOM 0 HD2 HIS B 12 13.685 -6.316 -0.918 1.00 0.00 H new ATOM 0 HE1 HIS B 12 9.973 -8.231 -1.653 1.00 0.00 H new ATOM 0 HE2 HIS B 12 11.603 -7.465 0.145 1.00 0.00 H new ATOM 914 N HIS B 13 12.971 -3.369 -2.405 1.00 0.00 N ATOM 915 CA HIS B 13 12.222 -2.589 -1.425 1.00 0.00 C ATOM 916 C HIS B 13 11.573 -1.383 -2.084 1.00 0.00 C ATOM 917 O HIS B 13 10.523 -0.926 -1.649 1.00 0.00 O ATOM 918 CB HIS B 13 13.121 -2.102 -0.293 1.00 0.00 C ATOM 919 CG HIS B 13 13.933 -3.169 0.356 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.534 -4.486 0.448 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.135 -3.096 0.960 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.464 -5.178 1.085 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.447 -4.356 1.405 1.00 0.00 N ATOM 0 H HIS B 13 13.983 -3.353 -2.280 1.00 0.00 H new ATOM 0 HA HIS B 13 11.455 -3.245 -1.013 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.794 -1.339 -0.684 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.501 -1.623 0.465 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.741 -2.209 1.073 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.426 -6.235 1.306 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.299 -4.615 1.902 1.00 0.00 H new ATOM 932 N ALA B 14 12.206 -0.867 -3.133 1.00 0.00 N ATOM 933 CA ALA B 14 11.679 0.290 -3.841 1.00 0.00 C ATOM 934 C ALA B 14 10.422 -0.089 -4.604 1.00 0.00 C ATOM 935 O ALA B 14 9.374 0.535 -4.441 1.00 0.00 O ATOM 936 CB ALA B 14 12.727 0.863 -4.784 1.00 0.00 C ATOM 0 H ALA B 14 13.081 -1.232 -3.509 1.00 0.00 H new ATOM 0 HA ALA B 14 11.423 1.058 -3.111 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.314 1.727 -5.304 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.603 1.168 -4.212 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.015 0.105 -5.512 1.00 0.00 H new ATOM 942 N LYS B 15 10.523 -1.129 -5.423 1.00 0.00 N ATOM 943 CA LYS B 15 9.373 -1.593 -6.183 1.00 0.00 C ATOM 944 C LYS B 15 8.281 -2.085 -5.237 1.00 0.00 C ATOM 945 O LYS B 15 7.106 -2.136 -5.600 1.00 0.00 O ATOM 946 CB LYS B 15 9.781 -2.710 -7.145 1.00 0.00 C ATOM 947 CG LYS B 15 9.661 -2.326 -8.611 1.00 0.00 C ATOM 948 CD LYS B 15 10.578 -3.167 -9.484 1.00 0.00 C ATOM 949 CE LYS B 15 11.487 -2.296 -10.337 1.00 0.00 C ATOM 950 NZ LYS B 15 10.713 -1.439 -11.276 1.00 0.00 N ATOM 0 H LYS B 15 11.380 -1.661 -5.576 1.00 0.00 H new ATOM 0 HA LYS B 15 8.984 -0.759 -6.767 1.00 0.00 H new ATOM 0 HB2 LYS B 15 10.811 -2.999 -6.937 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.160 -3.586 -6.956 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.629 -2.452 -8.938 1.00 0.00 H new ATOM 0 HG3 LYS B 15 9.907 -1.271 -8.733 1.00 0.00 H new ATOM 0 HD2 LYS B 15 11.183 -3.820 -8.855 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.979 -3.811 -10.128 1.00 0.00 H new ATOM 0 HE2 LYS B 15 12.098 -1.666 -9.690 1.00 0.00 H new ATOM 0 HE3 LYS B 15 12.170 -2.929 -10.903 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 11.340 -1.098 -12.032 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 9.938 -1.993 -11.693 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 10.319 -0.627 -10.760 1.00 0.00 H new ATOM 964 N GLU B 16 8.680 -2.443 -4.016 1.00 0.00 N ATOM 965 CA GLU B 16 7.741 -2.926 -3.014 1.00 0.00 C ATOM 966 C GLU B 16 6.907 -1.782 -2.448 1.00 0.00 C ATOM 967 O GLU B 16 5.696 -1.919 -2.272 1.00 0.00 O ATOM 968 CB GLU B 16 8.491 -3.633 -1.884 1.00 0.00 C ATOM 969 CG GLU B 16 8.631 -5.132 -2.091 1.00 0.00 C ATOM 970 CD GLU B 16 7.302 -5.857 -2.024 1.00 0.00 C ATOM 971 OE1 GLU B 16 6.476 -5.671 -2.943 1.00 0.00 O ATOM 972 OE2 GLU B 16 7.086 -6.612 -1.052 1.00 0.00 O ATOM 0 H GLU B 16 9.649 -2.406 -3.701 1.00 0.00 H new ATOM 0 HA GLU B 16 7.068 -3.635 -3.496 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.484 -3.194 -1.788 1.00 0.00 H new ATOM 0 HB3 GLU B 16 7.970 -3.452 -0.944 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.094 -5.319 -3.060 1.00 0.00 H new ATOM 0 HG3 GLU B 16 9.301 -5.539 -1.333 1.00 0.00 H new ATOM 979 N ILE B 17 7.551 -0.651 -2.162 1.00 0.00 N ATOM 980 CA ILE B 17 6.842 0.499 -1.617 1.00 0.00 C ATOM 981 C ILE B 17 5.879 1.079 -2.656 1.00 0.00 C ATOM 982 O ILE B 17 4.750 1.447 -2.333 1.00 0.00 O ATOM 983 CB ILE B 17 7.828 1.588 -1.096 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.274 2.547 -2.210 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.043 0.942 -0.455 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.273 3.644 -2.502 1.00 0.00 C ATOM 0 H ILE B 17 8.552 -0.510 -2.298 1.00 0.00 H new ATOM 0 HA ILE B 17 6.259 0.156 -0.762 1.00 0.00 H new ATOM 0 HB ILE B 17 7.291 2.174 -0.350 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.225 3.000 -1.929 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.450 1.975 -3.121 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.721 1.717 -0.097 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.726 0.322 0.383 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.556 0.323 -1.191 1.00 0.00 H new ATOM 0 HD11 ILE B 17 7.655 4.282 -3.299 1.00 0.00 H new ATOM 0 HD12 ILE B 17 6.328 3.200 -2.814 1.00 0.00 H new ATOM 0 HD13 ILE B 17 7.115 4.241 -1.604 1.00 0.00 H new ATOM 998 N GLU B 18 6.331 1.142 -3.905 1.00 0.00 N ATOM 999 CA GLU B 18 5.507 1.666 -4.987 1.00 0.00 C ATOM 1000 C GLU B 18 4.367 0.706 -5.313 1.00 0.00 C ATOM 1001 O GLU B 18 3.317 1.118 -5.805 1.00 0.00 O ATOM 1002 CB GLU B 18 6.358 1.907 -6.235 1.00 0.00 C ATOM 1003 CG GLU B 18 6.632 3.377 -6.510 1.00 0.00 C ATOM 1004 CD GLU B 18 7.090 3.629 -7.932 1.00 0.00 C ATOM 1005 OE1 GLU B 18 7.882 2.815 -8.454 1.00 0.00 O ATOM 1006 OE2 GLU B 18 6.658 4.639 -8.526 1.00 0.00 O ATOM 0 H GLU B 18 7.261 0.837 -4.192 1.00 0.00 H new ATOM 0 HA GLU B 18 5.080 2.614 -4.659 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.308 1.384 -6.124 1.00 0.00 H new ATOM 0 HB3 GLU B 18 5.854 1.472 -7.098 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.728 3.954 -6.316 1.00 0.00 H new ATOM 0 HG3 GLU B 18 7.394 3.736 -5.818 1.00 0.00 H new ATOM 1013 N ARG B 19 4.583 -0.576 -5.035 1.00 0.00 N ATOM 1014 CA ARG B 19 3.574 -1.594 -5.299 1.00 0.00 C ATOM 1015 C ARG B 19 2.464 -1.550 -4.254 1.00 0.00 C ATOM 1016 O ARG B 19 1.299 -1.797 -4.564 1.00 0.00 O ATOM 1017 CB ARG B 19 4.215 -2.983 -5.324 1.00 0.00 C ATOM 1018 CG ARG B 19 4.605 -3.449 -6.717 1.00 0.00 C ATOM 1019 CD ARG B 19 5.208 -4.844 -6.690 1.00 0.00 C ATOM 1020 NE ARG B 19 4.184 -5.884 -6.703 1.00 0.00 N ATOM 1021 CZ ARG B 19 3.364 -6.098 -7.728 1.00 0.00 C ATOM 1022 NH1 ARG B 19 3.451 -5.346 -8.817 1.00 0.00 N ATOM 1023 NH2 ARG B 19 2.459 -7.064 -7.664 1.00 0.00 N ATOM 0 H ARG B 19 5.447 -0.934 -4.627 1.00 0.00 H new ATOM 0 HA ARG B 19 3.134 -1.387 -6.274 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.102 -2.976 -4.691 1.00 0.00 H new ATOM 0 HB3 ARG B 19 3.520 -3.702 -4.891 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.727 -3.444 -7.363 1.00 0.00 H new ATOM 0 HG3 ARG B 19 5.322 -2.750 -7.148 1.00 0.00 H new ATOM 0 HD2 ARG B 19 5.865 -4.971 -7.551 1.00 0.00 H new ATOM 0 HD3 ARG B 19 5.825 -4.955 -5.799 1.00 0.00 H new ATOM 0 HE ARG B 19 4.092 -6.480 -5.880 1.00 0.00 H new ATOM 0 HH11 ARG B 19 4.147 -4.603 -8.869 1.00 0.00 H new ATOM 0 HH12 ARG B 19 2.822 -5.511 -9.602 1.00 0.00 H new ATOM 0 HH21 ARG B 19 2.391 -7.644 -6.828 1.00 0.00 H new ATOM 0 HH22 ARG B 19 1.831 -7.227 -8.451 1.00 0.00 H new ATOM 1037 N LEU B 20 2.830 -1.231 -3.016 1.00 0.00 N ATOM 1038 CA LEU B 20 1.856 -1.153 -1.936 1.00 0.00 C ATOM 1039 C LEU B 20 0.961 0.066 -2.116 1.00 0.00 C ATOM 1040 O LEU B 20 -0.234 0.022 -1.821 1.00 0.00 O ATOM 1041 CB LEU B 20 2.563 -1.095 -0.582 1.00 0.00 C ATOM 1042 CG LEU B 20 2.837 -2.454 0.066 1.00 0.00 C ATOM 1043 CD1 LEU B 20 1.553 -3.259 0.178 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.883 -3.220 -0.731 1.00 0.00 C ATOM 0 H LEU B 20 3.789 -1.024 -2.738 1.00 0.00 H new ATOM 0 HA LEU B 20 1.236 -2.049 -1.966 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.511 -0.572 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU B 20 1.958 -0.499 0.101 1.00 0.00 H new ATOM 0 HG LEU B 20 3.224 -2.287 1.071 1.00 0.00 H new ATOM 0 HD11 LEU B 20 1.767 -4.222 0.641 1.00 0.00 H new ATOM 0 HD12 LEU B 20 0.834 -2.714 0.790 1.00 0.00 H new ATOM 0 HD13 LEU B 20 1.136 -3.419 -0.816 1.00 0.00 H new ATOM 0 HD21 LEU B 20 4.067 -4.184 -0.257 1.00 0.00 H new ATOM 0 HD22 LEU B 20 3.522 -3.378 -1.747 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.810 -2.647 -0.760 1.00 0.00 H new ATOM 1056 N GLN B 21 1.545 1.152 -2.613 1.00 0.00 N ATOM 1057 CA GLN B 21 0.796 2.381 -2.843 1.00 0.00 C ATOM 1058 C GLN B 21 -0.222 2.184 -3.962 1.00 0.00 C ATOM 1059 O GLN B 21 -1.382 2.576 -3.837 1.00 0.00 O ATOM 1060 CB GLN B 21 1.746 3.527 -3.198 1.00 0.00 C ATOM 1061 CG GLN B 21 1.556 4.764 -2.336 1.00 0.00 C ATOM 1062 CD GLN B 21 0.592 5.761 -2.949 1.00 0.00 C ATOM 1063 OE1 GLN B 21 1.003 6.693 -3.640 1.00 0.00 O ATOM 1064 NE2 GLN B 21 -0.697 5.569 -2.698 1.00 0.00 N ATOM 0 H GLN B 21 2.532 1.205 -2.863 1.00 0.00 H new ATOM 0 HA GLN B 21 0.265 2.635 -1.926 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.774 3.179 -3.098 1.00 0.00 H new ATOM 0 HB3 GLN B 21 1.601 3.797 -4.244 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.188 4.465 -1.355 1.00 0.00 H new ATOM 0 HG3 GLN B 21 2.521 5.246 -2.181 1.00 0.00 H new ATOM 0 HE21 GLN B 21 -0.992 4.782 -2.120 1.00 0.00 H new ATOM 0 HE22 GLN B 21 -1.392 6.208 -3.084 1.00 0.00 H new ATOM 1073 N LYS B 22 0.220 1.566 -5.053 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.657 1.310 -6.188 1.00 0.00 C ATOM 1075 C LYS B 22 -1.805 0.396 -5.776 1.00 0.00 C ATOM 1076 O LYS B 22 -2.915 0.501 -6.298 1.00 0.00 O ATOM 1077 CB LYS B 22 0.131 0.678 -7.337 1.00 0.00 C ATOM 1078 CG LYS B 22 0.406 1.636 -8.485 1.00 0.00 C ATOM 1079 CD LYS B 22 1.365 2.741 -8.072 1.00 0.00 C ATOM 1080 CE LYS B 22 0.625 3.930 -7.482 1.00 0.00 C ATOM 1081 NZ LYS B 22 1.369 5.203 -7.684 1.00 0.00 N ATOM 0 H LYS B 22 1.177 1.235 -5.174 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.070 2.260 -6.527 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.079 0.303 -6.953 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.422 -0.181 -7.716 1.00 0.00 H new ATOM 0 HG2 LYS B 22 0.825 1.085 -9.327 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.531 2.075 -8.826 1.00 0.00 H new ATOM 0 HD2 LYS B 22 2.075 2.354 -7.341 1.00 0.00 H new ATOM 0 HD3 LYS B 22 1.943 3.064 -8.937 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -0.360 4.009 -7.941 1.00 0.00 H new ATOM 0 HE3 LYS B 22 0.468 3.767 -6.416 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 0.831 5.989 -7.267 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 2.299 5.138 -7.224 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 1.497 5.372 -8.702 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.528 -0.498 -4.833 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.536 -1.429 -4.345 1.00 0.00 C ATOM 1097 C GLU B 23 -3.652 -0.686 -3.624 1.00 0.00 C ATOM 1098 O GLU B 23 -4.830 -0.904 -3.901 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.903 -2.463 -3.412 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.734 -3.725 -3.251 1.00 0.00 C ATOM 1101 CD GLU B 23 -3.217 -4.278 -4.577 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -2.363 -4.645 -5.413 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -4.447 -4.346 -4.781 1.00 0.00 O ATOM 0 H GLU B 23 -0.614 -0.597 -4.392 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.964 -1.947 -5.204 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.919 -2.732 -3.796 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.750 -2.011 -2.432 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.141 -4.483 -2.740 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -3.594 -3.511 -2.616 1.00 0.00 H new ATOM 1110 N ILE B 24 -3.280 0.199 -2.704 1.00 0.00 N ATOM 1111 CA ILE B 24 -4.267 0.972 -1.962 1.00 0.00 C ATOM 1112 C ILE B 24 -5.045 1.887 -2.904 1.00 0.00 C ATOM 1113 O ILE B 24 -6.168 2.290 -2.603 1.00 0.00 O ATOM 1114 CB ILE B 24 -3.617 1.818 -0.845 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -4.668 2.687 -0.149 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -2.497 2.677 -1.408 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.094 3.602 0.908 1.00 0.00 C ATOM 0 H ILE B 24 -2.310 0.397 -2.457 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.947 0.259 -1.496 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.189 1.141 -0.106 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -5.183 3.289 -0.898 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -5.416 2.040 0.310 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -2.052 3.266 -0.606 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.736 2.036 -1.854 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -2.899 3.346 -2.169 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -4.896 4.187 1.358 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -3.604 3.006 1.678 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.367 4.274 0.452 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.444 2.206 -4.047 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.091 3.063 -5.032 1.00 0.00 C ATOM 1131 C GLU B 25 -6.296 2.356 -5.642 1.00 0.00 C ATOM 1132 O GLU B 25 -7.388 2.920 -5.721 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.101 3.455 -6.130 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.341 4.845 -6.698 1.00 0.00 C ATOM 1135 CD GLU B 25 -4.989 4.811 -8.068 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -4.432 4.153 -8.972 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -6.054 5.441 -8.237 1.00 0.00 O ATOM 0 H GLU B 25 -3.513 1.884 -4.312 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.433 3.968 -4.529 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.089 3.405 -5.729 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.160 2.726 -6.938 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -4.976 5.408 -6.014 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -3.391 5.376 -6.762 1.00 0.00 H new ATOM 1144 N ARG B 26 -6.092 1.111 -6.066 1.00 0.00 N ATOM 1145 CA ARG B 26 -7.167 0.326 -6.660 1.00 0.00 C ATOM 1146 C ARG B 26 -8.243 0.022 -5.624 1.00 0.00 C ATOM 1147 O ARG B 26 -9.438 0.010 -5.933 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.616 -0.976 -7.243 1.00 0.00 C ATOM 1149 CG ARG B 26 -6.339 -0.907 -8.735 1.00 0.00 C ATOM 1150 CD ARG B 26 -5.230 0.083 -9.050 1.00 0.00 C ATOM 1151 NE ARG B 26 -4.298 -0.437 -10.047 1.00 0.00 N ATOM 1152 CZ ARG B 26 -4.629 -0.667 -11.314 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -5.863 -0.421 -11.734 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -3.726 -1.141 -12.162 1.00 0.00 N ATOM 0 H ARG B 26 -5.196 0.627 -6.009 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.614 0.910 -7.465 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.694 -1.235 -6.723 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -7.327 -1.779 -7.051 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -6.061 -1.895 -9.101 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -7.248 -0.617 -9.262 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -5.667 1.013 -9.413 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -4.687 0.321 -8.136 1.00 0.00 H new ATOM 0 HE ARG B 26 -3.341 -0.635 -9.755 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -6.559 -0.055 -11.085 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -6.116 -0.598 -12.706 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -2.776 -1.330 -11.842 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -3.982 -1.317 -13.134 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.812 -0.211 -4.388 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.734 -0.501 -3.305 1.00 0.00 C ATOM 1170 C HIS B 27 -9.456 0.768 -2.871 1.00 0.00 C ATOM 1171 O HIS B 27 -10.524 0.704 -2.268 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.980 -1.111 -2.124 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.463 -2.477 -1.748 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.518 -2.694 -0.887 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -8.028 -3.703 -2.125 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -9.711 -3.994 -0.749 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -8.822 -4.627 -1.490 1.00 0.00 N ATOM 0 H HIS B 27 -6.829 -0.204 -4.116 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.475 -1.218 -3.658 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.919 -1.164 -2.369 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.075 -0.451 -1.262 1.00 0.00 H new ATOM 0 HD1 HIS B 27 -10.064 -1.965 -0.428 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -7.211 -3.915 -2.798 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -10.468 -4.459 -0.134 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.866 1.920 -3.188 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.455 3.203 -2.837 1.00 0.00 C ATOM 1188 C LYS B 28 -10.592 3.545 -3.788 1.00 0.00 C ATOM 1189 O LYS B 28 -11.571 4.180 -3.397 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.394 4.304 -2.868 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.950 5.692 -2.590 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.288 6.742 -3.466 1.00 0.00 C ATOM 1193 CE LYS B 28 -9.141 7.072 -4.681 1.00 0.00 C ATOM 1194 NZ LYS B 28 -9.314 8.540 -4.856 1.00 0.00 N ATOM 0 H LYS B 28 -7.979 1.987 -3.688 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.856 3.131 -1.826 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.624 4.076 -2.131 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.911 4.304 -3.845 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.026 5.696 -2.765 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.797 5.943 -1.540 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.116 7.647 -2.884 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.312 6.383 -3.792 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -8.678 6.652 -5.574 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -10.119 6.601 -4.577 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -9.901 8.723 -5.695 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -9.779 8.938 -4.015 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -8.383 8.987 -4.981 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.459 3.114 -5.036 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.482 3.368 -6.041 1.00 0.00 C ATOM 1210 C GLN B 29 -12.709 2.505 -5.776 1.00 0.00 C ATOM 1211 O GLN B 29 -13.844 2.972 -5.878 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.936 3.088 -7.443 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.980 3.218 -8.539 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.791 4.466 -9.379 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -12.620 5.374 -9.358 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.693 4.516 -10.124 1.00 0.00 N ATOM 0 H GLN B 29 -9.654 2.588 -5.376 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.770 4.418 -5.982 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -10.117 3.777 -7.649 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.519 2.081 -7.467 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.936 2.340 -9.184 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.973 3.234 -8.090 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -10.032 3.739 -10.111 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.511 5.331 -10.710 1.00 0.00 H new ATOM 1225 N SER B 30 -12.474 1.242 -5.431 1.00 0.00 N ATOM 1226 CA SER B 30 -13.564 0.315 -5.147 1.00 0.00 C ATOM 1227 C SER B 30 -14.307 0.717 -3.874 1.00 0.00 C ATOM 1228 O SER B 30 -15.537 0.699 -3.829 1.00 0.00 O ATOM 1229 CB SER B 30 -13.026 -1.110 -5.009 1.00 0.00 C ATOM 1230 OG SER B 30 -13.208 -1.843 -6.209 1.00 0.00 O ATOM 0 H SER B 30 -11.541 0.838 -5.342 1.00 0.00 H new ATOM 0 HA SER B 30 -14.265 0.353 -5.981 1.00 0.00 H new ATOM 0 HB2 SER B 30 -11.966 -1.079 -4.755 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.535 -1.616 -4.189 1.00 0.00 H new ATOM 0 HG SER B 30 -12.854 -2.750 -6.095 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.551 1.076 -2.840 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.135 1.478 -1.563 1.00 0.00 C ATOM 1238 C ILE B 31 -14.820 2.836 -1.668 1.00 0.00 C ATOM 1239 O ILE B 31 -15.771 3.120 -0.938 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.065 1.528 -0.451 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.660 1.993 0.876 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.928 2.458 -0.843 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.486 0.941 1.567 1.00 0.00 C ATOM 0 H ILE B 31 -12.531 1.097 -2.861 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.881 0.727 -1.304 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.681 0.515 -0.326 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.852 2.302 1.539 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.280 2.872 0.699 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.184 2.479 -0.046 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.465 2.099 -1.762 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.318 3.463 -1.002 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.876 1.341 2.503 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.315 0.649 0.923 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.865 0.070 1.776 1.00 0.00 H new