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= -1.73 F(o=-6.9!,f=-3.5) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -1.73 K(o=-3.5,f=-7.7!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.014) 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= -7.39! C(o=-9.2!,f=-7.4!) 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=-0.02) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.00107) 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= -7.3! C(o=-9!,f=-7.3!) 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=-0.0079) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.828 -2.915 2.764 1.00 0.00 N ATOM 205 CA HIS A 13 -12.069 -2.138 1.795 1.00 0.00 C ATOM 206 C HIS A 13 -11.540 -0.867 2.439 1.00 0.00 C ATOM 207 O HIS A 13 -10.487 -0.366 2.059 1.00 0.00 O ATOM 208 CB HIS A 13 -12.929 -1.767 0.592 1.00 0.00 C ATOM 209 CG HIS A 13 -13.466 -2.934 -0.165 1.00 0.00 C ATOM 210 ND1 HIS A 13 -12.825 -4.151 -0.249 1.00 0.00 N ATOM 211 CD2 HIS A 13 -14.597 -3.053 -0.889 1.00 0.00 C ATOM 212 CE1 HIS A 13 -13.544 -4.972 -0.997 1.00 0.00 C ATOM 213 NE2 HIS A 13 -14.625 -4.327 -1.396 1.00 0.00 N ATOM 0 HA HIS A 13 -11.236 -2.754 1.456 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.764 -1.155 0.933 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.338 -1.151 -0.086 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.343 -2.287 -1.042 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.291 -5.993 -1.239 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.362 -4.714 -1.986 1.00 0.00 H new ATOM 222 N ALA A 14 -12.284 -0.348 3.411 1.00 0.00 N ATOM 223 CA ALA A 14 -11.890 0.870 4.106 1.00 0.00 C ATOM 224 C ALA A 14 -10.602 0.646 4.881 1.00 0.00 C ATOM 225 O ALA A 14 -9.616 1.354 4.682 1.00 0.00 O ATOM 226 CB ALA A 14 -12.999 1.334 5.038 1.00 0.00 C ATOM 0 H ALA A 14 -13.163 -0.753 3.734 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.715 1.650 3.364 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.687 2.245 5.549 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.901 1.533 4.459 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.204 0.557 5.774 1.00 0.00 H new ATOM 232 N LYS A 15 -10.609 -0.355 5.751 1.00 0.00 N ATOM 233 CA LYS A 15 -9.427 -0.679 6.534 1.00 0.00 C ATOM 234 C LYS A 15 -8.290 -1.133 5.620 1.00 0.00 C ATOM 235 O LYS A 15 -7.132 -1.180 6.034 1.00 0.00 O ATOM 236 CB LYS A 15 -9.746 -1.772 7.557 1.00 0.00 C ATOM 237 CG LYS A 15 -9.646 -1.302 8.999 1.00 0.00 C ATOM 238 CD LYS A 15 -10.397 -2.230 9.941 1.00 0.00 C ATOM 239 CE LYS A 15 -11.890 -1.946 9.929 1.00 0.00 C ATOM 240 NZ LYS A 15 -12.693 -3.199 9.868 1.00 0.00 N ATOM 0 H LYS A 15 -11.416 -0.953 5.931 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.112 0.218 7.067 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.753 -2.146 7.374 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.063 -2.608 7.408 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.598 -1.252 9.295 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.049 -0.293 9.083 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.220 -3.266 9.651 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.011 -2.112 10.954 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.160 -1.385 10.824 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.133 -1.317 9.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.706 -2.962 9.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.454 -3.722 9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.480 -3.788 10.698 1.00 0.00 H new ATOM 254 N GLU A 16 -8.627 -1.465 4.373 1.00 0.00 N ATOM 255 CA GLU A 16 -7.634 -1.911 3.407 1.00 0.00 C ATOM 256 C GLU A 16 -6.954 -0.723 2.735 1.00 0.00 C ATOM 257 O GLU A 16 -5.773 -0.791 2.398 1.00 0.00 O ATOM 258 CB GLU A 16 -8.283 -2.807 2.352 1.00 0.00 C ATOM 259 CG GLU A 16 -8.822 -4.113 2.911 1.00 0.00 C ATOM 260 CD GLU A 16 -7.953 -5.304 2.552 1.00 0.00 C ATOM 261 OE1 GLU A 16 -7.168 -5.196 1.586 1.00 0.00 O ATOM 262 OE2 GLU A 16 -8.059 -6.343 3.235 1.00 0.00 O ATOM 0 H GLU A 16 -9.581 -1.432 4.013 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.876 -2.483 3.942 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.098 -2.262 1.876 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.551 -3.029 1.575 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.897 -4.036 3.996 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.831 -4.277 2.533 1.00 0.00 H new ATOM 269 N ILE A 17 -7.696 0.366 2.542 1.00 0.00 N ATOM 270 CA ILE A 17 -7.133 1.553 1.911 1.00 0.00 C ATOM 271 C ILE A 17 -6.252 2.318 2.902 1.00 0.00 C ATOM 272 O ILE A 17 -5.206 2.855 2.536 1.00 0.00 O ATOM 273 CB ILE A 17 -8.242 2.475 1.333 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.830 3.408 2.402 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.349 1.635 0.716 1.00 0.00 C ATOM 276 CD1 ILE A 17 -8.068 4.707 2.555 1.00 0.00 C ATOM 0 H ILE A 17 -8.676 0.449 2.811 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.514 1.224 1.076 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.782 3.098 0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.866 3.632 2.148 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.842 2.888 3.360 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -10.122 2.290 0.314 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.937 1.024 -0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.783 0.988 1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.539 5.316 3.326 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.038 4.493 2.840 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.078 5.248 1.609 1.00 0.00 H new ATOM 288 N GLU A 18 -6.682 2.346 4.161 1.00 0.00 N ATOM 289 CA GLU A 18 -5.933 3.027 5.207 1.00 0.00 C ATOM 290 C GLU A 18 -4.750 2.178 5.653 1.00 0.00 C ATOM 291 O GLU A 18 -3.662 2.694 5.914 1.00 0.00 O ATOM 292 CB GLU A 18 -6.840 3.332 6.401 1.00 0.00 C ATOM 293 CG GLU A 18 -6.369 4.509 7.239 1.00 0.00 C ATOM 294 CD GLU A 18 -7.382 4.917 8.291 1.00 0.00 C ATOM 295 OE1 GLU A 18 -8.494 5.340 7.913 1.00 0.00 O ATOM 296 OE2 GLU A 18 -7.062 4.813 9.494 1.00 0.00 O ATOM 0 H GLU A 18 -7.545 1.905 4.479 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.557 3.967 4.803 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.848 3.535 6.038 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.902 2.447 7.035 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.429 4.251 7.726 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.167 5.358 6.586 1.00 0.00 H new ATOM 303 N ARG A 19 -4.967 0.868 5.731 1.00 0.00 N ATOM 304 CA ARG A 19 -3.915 -0.053 6.135 1.00 0.00 C ATOM 305 C ARG A 19 -2.896 -0.216 5.016 1.00 0.00 C ATOM 306 O ARG A 19 -1.722 -0.494 5.264 1.00 0.00 O ATOM 307 CB ARG A 19 -4.507 -1.413 6.508 1.00 0.00 C ATOM 308 CG ARG A 19 -3.494 -2.374 7.109 1.00 0.00 C ATOM 309 CD ARG A 19 -3.880 -3.822 6.855 1.00 0.00 C ATOM 310 NE ARG A 19 -2.711 -4.675 6.664 1.00 0.00 N ATOM 311 CZ ARG A 19 -2.781 -5.981 6.434 1.00 0.00 C ATOM 312 NH1 ARG A 19 -3.963 -6.582 6.369 1.00 0.00 N ATOM 313 NH2 ARG A 19 -1.673 -6.690 6.270 1.00 0.00 N ATOM 0 H ARG A 19 -5.860 0.423 5.520 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.414 0.361 7.010 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.320 -1.263 7.219 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.942 -1.867 5.618 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.509 -2.179 6.684 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.418 -2.200 8.182 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.466 -4.194 7.695 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.517 -3.878 5.972 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.788 -4.243 6.710 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.818 -6.041 6.496 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.016 -7.585 6.192 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.763 -6.233 6.320 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.731 -7.693 6.094 1.00 0.00 H new ATOM 327 N LEU A 20 -3.350 -0.025 3.781 1.00 0.00 N ATOM 328 CA LEU A 20 -2.474 -0.137 2.625 1.00 0.00 C ATOM 329 C LEU A 20 -1.516 1.044 2.581 1.00 0.00 C ATOM 330 O LEU A 20 -0.326 0.882 2.315 1.00 0.00 O ATOM 331 CB LEU A 20 -3.293 -0.199 1.334 1.00 0.00 C ATOM 332 CG LEU A 20 -3.711 -1.604 0.900 1.00 0.00 C ATOM 333 CD1 LEU A 20 -4.878 -1.536 -0.074 1.00 0.00 C ATOM 334 CD2 LEU A 20 -2.535 -2.339 0.275 1.00 0.00 C ATOM 0 H LEU A 20 -4.318 0.207 3.558 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.898 -1.058 2.713 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.190 0.407 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.712 0.255 0.531 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.033 -2.157 1.783 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.162 -2.545 -0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.725 -1.048 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.584 -0.966 -0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.850 -3.338 -0.028 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.184 -1.788 -0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.727 -2.419 1.003 1.00 0.00 H new ATOM 346 N GLN A 21 -2.047 2.234 2.849 1.00 0.00 N ATOM 347 CA GLN A 21 -1.240 3.447 2.847 1.00 0.00 C ATOM 348 C GLN A 21 -0.136 3.364 3.895 1.00 0.00 C ATOM 349 O GLN A 21 1.024 3.669 3.616 1.00 0.00 O ATOM 350 CB GLN A 21 -2.119 4.671 3.111 1.00 0.00 C ATOM 351 CG GLN A 21 -1.356 5.985 3.094 1.00 0.00 C ATOM 352 CD GLN A 21 -2.216 7.154 2.656 1.00 0.00 C ATOM 353 OE1 GLN A 21 -2.035 7.698 1.567 1.00 0.00 O ATOM 354 NE2 GLN A 21 -3.158 7.547 3.505 1.00 0.00 N ATOM 0 H GLN A 21 -3.032 2.382 3.070 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.779 3.546 1.864 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.908 4.709 2.360 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.606 4.556 4.080 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.960 6.183 4.090 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.502 5.896 2.423 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.273 7.067 4.398 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.767 8.329 3.265 1.00 0.00 H new ATOM 363 N LYS A 22 -0.501 2.944 5.103 1.00 0.00 N ATOM 364 CA LYS A 22 0.464 2.818 6.188 1.00 0.00 C ATOM 365 C LYS A 22 1.533 1.787 5.841 1.00 0.00 C ATOM 366 O LYS A 22 2.692 1.921 6.234 1.00 0.00 O ATOM 367 CB LYS A 22 -0.242 2.421 7.486 1.00 0.00 C ATOM 368 CG LYS A 22 0.564 2.735 8.736 1.00 0.00 C ATOM 369 CD LYS A 22 0.391 1.657 9.795 1.00 0.00 C ATOM 370 CE LYS A 22 0.994 0.336 9.346 1.00 0.00 C ATOM 371 NZ LYS A 22 2.080 -0.118 10.258 1.00 0.00 N ATOM 0 H LYS A 22 -1.455 2.686 5.354 1.00 0.00 H new ATOM 0 HA LYS A 22 0.946 3.786 6.329 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.200 2.938 7.542 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.457 1.353 7.461 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.619 2.826 8.477 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.251 3.698 9.140 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.864 1.978 10.723 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.669 1.521 10.008 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.214 -0.424 9.305 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.389 0.442 8.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.465 -1.022 9.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.837 0.595 10.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.698 -0.244 11.217 1.00 0.00 H new ATOM 385 N GLU A 23 1.134 0.760 5.099 1.00 0.00 N ATOM 386 CA GLU A 23 2.055 -0.297 4.696 1.00 0.00 C ATOM 387 C GLU A 23 3.085 0.227 3.701 1.00 0.00 C ATOM 388 O GLU A 23 4.250 -0.177 3.730 1.00 0.00 O ATOM 389 CB GLU A 23 1.284 -1.466 4.082 1.00 0.00 C ATOM 390 CG GLU A 23 2.107 -2.736 3.951 1.00 0.00 C ATOM 391 CD GLU A 23 1.249 -3.971 3.758 1.00 0.00 C ATOM 392 OE1 GLU A 23 0.457 -4.291 4.670 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.368 -4.617 2.697 1.00 0.00 O ATOM 0 H GLU A 23 0.178 0.637 4.764 1.00 0.00 H new ATOM 0 HA GLU A 23 2.581 -0.644 5.585 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.407 -1.673 4.695 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.923 -1.174 3.096 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.789 -2.637 3.107 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.720 -2.860 4.843 1.00 0.00 H new ATOM 400 N ILE A 24 2.656 1.128 2.823 1.00 0.00 N ATOM 401 CA ILE A 24 3.556 1.697 1.826 1.00 0.00 C ATOM 402 C ILE A 24 4.647 2.523 2.511 1.00 0.00 C ATOM 403 O ILE A 24 5.817 2.470 2.129 1.00 0.00 O ATOM 404 CB ILE A 24 2.797 2.547 0.754 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.732 4.037 1.121 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.390 2.008 0.535 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.978 4.801 0.727 1.00 0.00 C ATOM 0 H ILE A 24 1.699 1.478 2.781 1.00 0.00 H new ATOM 0 HA ILE A 24 4.021 0.868 1.293 1.00 0.00 H new ATOM 0 HB ILE A 24 3.367 2.461 -0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.867 4.488 0.634 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.578 4.134 2.196 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.881 2.614 -0.214 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.446 0.976 0.190 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.835 2.048 1.472 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.869 5.847 1.013 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.843 4.374 1.235 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.121 4.733 -0.351 1.00 0.00 H new ATOM 419 N GLU A 25 4.248 3.280 3.529 1.00 0.00 N ATOM 420 CA GLU A 25 5.183 4.111 4.277 1.00 0.00 C ATOM 421 C GLU A 25 6.251 3.246 4.934 1.00 0.00 C ATOM 422 O GLU A 25 7.433 3.589 4.928 1.00 0.00 O ATOM 423 CB GLU A 25 4.441 4.925 5.339 1.00 0.00 C ATOM 424 CG GLU A 25 5.305 5.980 6.011 1.00 0.00 C ATOM 425 CD GLU A 25 4.491 7.129 6.572 1.00 0.00 C ATOM 426 OE1 GLU A 25 4.141 8.044 5.797 1.00 0.00 O ATOM 427 OE2 GLU A 25 4.203 7.114 7.787 1.00 0.00 O ATOM 0 H GLU A 25 3.283 3.334 3.854 1.00 0.00 H new ATOM 0 HA GLU A 25 5.666 4.799 3.582 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.582 5.411 4.877 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.053 4.247 6.099 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.877 5.518 6.816 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.025 6.368 5.290 1.00 0.00 H new ATOM 434 N ARG A 26 5.825 2.118 5.493 1.00 0.00 N ATOM 435 CA ARG A 26 6.746 1.197 6.145 1.00 0.00 C ATOM 436 C ARG A 26 7.812 0.732 5.161 1.00 0.00 C ATOM 437 O ARG A 26 8.990 0.615 5.510 1.00 0.00 O ATOM 438 CB ARG A 26 5.989 -0.008 6.707 1.00 0.00 C ATOM 439 CG ARG A 26 6.590 -0.560 7.989 1.00 0.00 C ATOM 440 CD ARG A 26 6.750 0.525 9.042 1.00 0.00 C ATOM 441 NE ARG A 26 6.953 -0.034 10.375 1.00 0.00 N ATOM 442 CZ ARG A 26 8.109 -0.536 10.796 1.00 0.00 C ATOM 443 NH1 ARG A 26 9.162 -0.547 9.989 1.00 0.00 N ATOM 444 NH2 ARG A 26 8.214 -1.026 12.023 1.00 0.00 N ATOM 0 H ARG A 26 4.849 1.821 5.507 1.00 0.00 H new ATOM 0 HA ARG A 26 7.231 1.720 6.969 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.954 0.279 6.895 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.970 -0.797 5.955 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.953 -1.355 8.378 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.561 -1.006 7.774 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.597 1.160 8.782 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.864 1.160 9.046 1.00 0.00 H new ATOM 0 HE ARG A 26 6.163 -0.040 11.020 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.085 -0.170 9.044 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.049 -0.933 10.313 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.406 -1.018 12.646 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.102 -1.411 12.344 1.00 0.00 H new ATOM 458 N HIS A 27 7.396 0.481 3.922 1.00 0.00 N ATOM 459 CA HIS A 27 8.320 0.045 2.890 1.00 0.00 C ATOM 460 C HIS A 27 9.280 1.174 2.542 1.00 0.00 C ATOM 461 O HIS A 27 10.409 0.934 2.116 1.00 0.00 O ATOM 462 CB HIS A 27 7.555 -0.399 1.642 1.00 0.00 C ATOM 463 CG HIS A 27 7.795 -1.831 1.273 1.00 0.00 C ATOM 464 ND1 HIS A 27 7.048 -2.939 1.490 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 8.921 -2.256 0.597 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 7.729 -4.001 0.947 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 8.854 -3.563 0.414 1.00 0.00 N flip ATOM 0 H HIS A 27 6.428 0.573 3.614 1.00 0.00 H new ATOM 0 HA HIS A 27 8.891 -0.804 3.267 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.488 -0.248 1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.841 0.237 0.804 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.730 -1.620 0.269 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.397 -5.029 0.955 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.553 -4.136 -0.059 1.00 0.00 H new ATOM 476 N LYS A 28 8.819 2.407 2.730 1.00 0.00 N ATOM 477 CA LYS A 28 9.631 3.582 2.443 1.00 0.00 C ATOM 478 C LYS A 28 10.736 3.739 3.480 1.00 0.00 C ATOM 479 O LYS A 28 11.828 4.217 3.172 1.00 0.00 O ATOM 480 CB LYS A 28 8.758 4.838 2.415 1.00 0.00 C ATOM 481 CG LYS A 28 9.270 5.914 1.471 1.00 0.00 C ATOM 482 CD LYS A 28 9.518 7.224 2.202 1.00 0.00 C ATOM 483 CE LYS A 28 8.242 8.037 2.336 1.00 0.00 C ATOM 484 NZ LYS A 28 8.494 9.369 2.952 1.00 0.00 N ATOM 0 H LYS A 28 7.885 2.617 3.081 1.00 0.00 H new ATOM 0 HA LYS A 28 10.090 3.448 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.746 4.560 2.121 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.696 5.250 3.422 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.194 5.578 1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.546 6.073 0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.925 7.018 3.192 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.267 7.806 1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.792 8.171 1.352 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.523 7.487 2.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.598 9.892 3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.900 9.241 3.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.160 9.905 2.360 1.00 0.00 H new ATOM 498 N GLN A 29 10.444 3.330 4.710 1.00 0.00 N ATOM 499 CA GLN A 29 11.411 3.423 5.796 1.00 0.00 C ATOM 500 C GLN A 29 12.553 2.432 5.587 1.00 0.00 C ATOM 501 O GLN A 29 13.717 2.759 5.809 1.00 0.00 O ATOM 502 CB GLN A 29 10.730 3.160 7.140 1.00 0.00 C ATOM 503 CG GLN A 29 11.537 3.638 8.335 1.00 0.00 C ATOM 504 CD GLN A 29 10.819 4.711 9.131 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.721 4.489 9.643 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.437 5.880 9.241 1.00 0.00 N ATOM 0 H GLN A 29 9.545 2.931 4.979 1.00 0.00 H new ATOM 0 HA GLN A 29 11.822 4.432 5.800 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.758 3.653 7.148 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.546 2.090 7.241 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.752 2.791 8.986 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.495 4.027 7.990 1.00 0.00 H new ATOM 0 HE21 GLN A 29 12.346 6.020 8.800 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.003 6.639 9.766 1.00 0.00 H new ATOM 515 N SER A 30 12.209 1.222 5.161 1.00 0.00 N ATOM 516 CA SER A 30 13.208 0.185 4.922 1.00 0.00 C ATOM 517 C SER A 30 14.092 0.538 3.729 1.00 0.00 C ATOM 518 O SER A 30 15.308 0.355 3.769 1.00 0.00 O ATOM 519 CB SER A 30 12.527 -1.165 4.686 1.00 0.00 C ATOM 520 OG SER A 30 13.471 -2.222 4.703 1.00 0.00 O ATOM 0 H SER A 30 11.248 0.934 4.974 1.00 0.00 H new ATOM 0 HA SER A 30 13.839 0.117 5.808 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.773 -1.335 5.454 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.008 -1.152 3.727 1.00 0.00 H new ATOM 0 HG SER A 30 13.011 -3.074 4.552 1.00 0.00 H new ATOM 526 N ILE A 31 13.471 1.045 2.668 1.00 0.00 N ATOM 527 CA ILE A 31 14.199 1.423 1.459 1.00 0.00 C ATOM 528 C ILE A 31 15.032 2.680 1.688 1.00 0.00 C ATOM 529 O ILE A 31 16.033 2.905 1.007 1.00 0.00 O ATOM 530 CB ILE A 31 13.236 1.661 0.277 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.999 2.068 -0.983 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.217 2.735 0.626 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.746 0.931 -1.636 1.00 0.00 C ATOM 0 H ILE A 31 12.465 1.204 2.620 1.00 0.00 H new ATOM 0 HA ILE A 31 14.863 0.594 1.215 1.00 0.00 H new ATOM 0 HB ILE A 31 12.716 0.723 0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 31 13.296 2.489 -1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.707 2.857 -0.729 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.547 2.889 -0.220 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.639 2.420 1.495 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.734 3.667 0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.263 1.297 -2.523 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.474 0.524 -0.935 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.042 0.150 -1.923 1.00 0.00 H new ATOM 545 N LYS A 32 14.618 3.493 2.654 1.00 0.00 N ATOM 546 CA LYS A 32 15.330 4.724 2.973 1.00 0.00 C ATOM 547 C LYS A 32 16.571 4.434 3.811 1.00 0.00 C ATOM 548 O LYS A 32 17.599 5.095 3.663 1.00 0.00 O ATOM 549 CB LYS A 32 14.410 5.692 3.718 1.00 0.00 C ATOM 550 CG LYS A 32 14.961 7.105 3.811 1.00 0.00 C ATOM 551 CD LYS A 32 14.755 7.694 5.197 1.00 0.00 C ATOM 552 CE LYS A 32 15.935 7.394 6.109 1.00 0.00 C ATOM 553 NZ LYS A 32 17.092 8.288 5.832 1.00 0.00 N ATOM 0 H LYS A 32 13.793 3.321 3.229 1.00 0.00 H new ATOM 0 HA LYS A 32 15.647 5.184 2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.443 5.720 3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.235 5.312 4.725 1.00 0.00 H new ATOM 0 HG2 LYS A 32 16.024 7.098 3.572 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.472 7.737 3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.619 8.773 5.119 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.843 7.288 5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.629 7.509 7.149 1.00 0.00 H new ATOM 0 HE3 LYS A 32 16.239 6.355 5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.966 7.842 6.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 17.168 8.450 4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.952 9.197 6.317 1.00 0.00 H new ATOM 567 N LYS A 33 16.469 3.442 4.689 1.00 0.00 N ATOM 568 CA LYS A 33 17.586 3.067 5.547 1.00 0.00 C ATOM 569 C LYS A 33 18.584 2.200 4.786 1.00 0.00 C ATOM 570 O LYS A 33 19.775 2.184 5.099 1.00 0.00 O ATOM 571 CB LYS A 33 17.080 2.318 6.782 1.00 0.00 C ATOM 572 CG LYS A 33 18.177 1.976 7.777 1.00 0.00 C ATOM 573 CD LYS A 33 17.870 0.686 8.522 1.00 0.00 C ATOM 574 CE LYS A 33 18.582 0.636 9.864 1.00 0.00 C ATOM 575 NZ LYS A 33 17.623 0.561 11.000 1.00 0.00 N ATOM 0 H LYS A 33 15.626 2.884 4.825 1.00 0.00 H new ATOM 0 HA LYS A 33 18.090 3.979 5.867 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.325 2.925 7.281 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.590 1.398 6.463 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.128 1.877 7.253 1.00 0.00 H new ATOM 0 HG3 LYS A 33 18.290 2.792 8.491 1.00 0.00 H new ATOM 0 HD2 LYS A 33 16.794 0.601 8.676 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.174 -0.167 7.915 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.245 -0.229 9.891 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.208 1.521 9.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.149 0.529 11.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.007 1.399 10.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.042 -0.297 10.908 1.00 0.00 H new ATOM 885 N SER B 11 16.696 -2.055 -4.812 1.00 0.00 N ATOM 886 CA SER B 11 15.849 -1.718 -5.950 1.00 0.00 C ATOM 887 C SER B 11 14.468 -2.347 -5.798 1.00 0.00 C ATOM 888 O SER B 11 13.483 -1.850 -6.347 1.00 0.00 O ATOM 889 CB SER B 11 16.497 -2.188 -7.253 1.00 0.00 C ATOM 890 OG SER B 11 16.199 -1.302 -8.319 1.00 0.00 O ATOM 0 HA SER B 11 15.736 -0.634 -5.982 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.577 -2.255 -7.122 1.00 0.00 H new ATOM 0 HB3 SER B 11 16.143 -3.189 -7.498 1.00 0.00 H new ATOM 0 HG SER B 11 16.626 -1.623 -9.140 1.00 0.00 H new ATOM 896 N HIS B 12 14.402 -3.442 -5.049 1.00 0.00 N ATOM 897 CA HIS B 12 13.144 -4.138 -4.825 1.00 0.00 C ATOM 898 C HIS B 12 12.258 -3.339 -3.865 1.00 0.00 C ATOM 899 O HIS B 12 11.078 -3.121 -4.139 1.00 0.00 O ATOM 900 CB HIS B 12 13.428 -5.572 -4.320 1.00 0.00 C ATOM 901 CG HIS B 12 12.583 -6.042 -3.169 1.00 0.00 C ATOM 902 ND1 HIS B 12 12.793 -5.967 -1.836 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 11.366 -6.671 -3.330 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 11.711 -6.545 -1.220 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 10.863 -6.961 -2.143 1.00 0.00 N flip ATOM 0 H HIS B 12 15.207 -3.866 -4.587 1.00 0.00 H new ATOM 0 HA HIS B 12 12.594 -4.223 -5.762 1.00 0.00 H new ATOM 0 HB2 HIS B 12 13.291 -6.263 -5.152 1.00 0.00 H new ATOM 0 HB3 HIS B 12 14.476 -5.632 -4.025 1.00 0.00 H new ATOM 0 HD2 HIS B 12 10.898 -6.892 -4.278 1.00 0.00 H new ATOM 0 HE1 HIS B 12 11.575 -6.644 -0.153 1.00 0.00 H new ATOM 0 HE2 HIS B 12 9.972 -7.427 -1.969 1.00 0.00 H new ATOM 914 N HIS B 13 12.829 -2.897 -2.747 1.00 0.00 N ATOM 915 CA HIS B 13 12.069 -2.120 -1.778 1.00 0.00 C ATOM 916 C HIS B 13 11.542 -0.846 -2.421 1.00 0.00 C ATOM 917 O HIS B 13 10.494 -0.339 -2.036 1.00 0.00 O ATOM 918 CB HIS B 13 12.925 -1.754 -0.568 1.00 0.00 C ATOM 919 CG HIS B 13 13.462 -2.925 0.185 1.00 0.00 C ATOM 920 ND1 HIS B 13 12.818 -4.141 0.267 1.00 0.00 N ATOM 921 CD2 HIS B 13 14.595 -3.048 0.903 1.00 0.00 C ATOM 922 CE1 HIS B 13 13.537 -4.965 1.011 1.00 0.00 C ATOM 923 NE2 HIS B 13 14.622 -4.325 1.407 1.00 0.00 N ATOM 0 H HIS B 13 13.803 -3.062 -2.494 1.00 0.00 H new ATOM 0 HA HIS B 13 11.235 -2.736 -1.443 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.760 -1.139 -0.902 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.330 -1.143 0.111 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.343 -2.284 1.054 1.00 0.00 H new ATOM 0 HE1 HIS B 13 13.281 -5.986 1.253 1.00 0.00 H new ATOM 0 HE2 HIS B 13 15.360 -4.716 1.992 1.00 0.00 H new ATOM 932 N ALA B 14 12.281 -0.332 -3.399 1.00 0.00 N ATOM 933 CA ALA B 14 11.887 0.887 -4.094 1.00 0.00 C ATOM 934 C ALA B 14 10.602 0.661 -4.870 1.00 0.00 C ATOM 935 O ALA B 14 9.614 1.367 -4.673 1.00 0.00 O ATOM 936 CB ALA B 14 12.998 1.354 -5.022 1.00 0.00 C ATOM 0 H ALA B 14 13.156 -0.741 -3.728 1.00 0.00 H new ATOM 0 HA ALA B 14 11.710 1.667 -3.353 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.687 2.265 -5.533 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.898 1.553 -4.440 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.207 0.578 -5.759 1.00 0.00 H new ATOM 942 N LYS B 15 10.613 -0.338 -5.744 1.00 0.00 N ATOM 943 CA LYS B 15 9.433 -0.663 -6.530 1.00 0.00 C ATOM 944 C LYS B 15 8.294 -1.115 -5.618 1.00 0.00 C ATOM 945 O LYS B 15 7.136 -1.158 -6.035 1.00 0.00 O ATOM 946 CB LYS B 15 9.754 -1.755 -7.551 1.00 0.00 C ATOM 947 CG LYS B 15 9.652 -1.287 -8.994 1.00 0.00 C ATOM 948 CD LYS B 15 10.404 -2.214 -9.934 1.00 0.00 C ATOM 949 CE LYS B 15 11.898 -1.931 -9.920 1.00 0.00 C ATOM 950 NZ LYS B 15 12.701 -3.184 -9.859 1.00 0.00 N ATOM 0 H LYS B 15 11.422 -0.933 -5.925 1.00 0.00 H new ATOM 0 HA LYS B 15 9.119 0.233 -7.065 1.00 0.00 H new ATOM 0 HB2 LYS B 15 10.762 -2.126 -7.369 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.074 -2.593 -7.400 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.604 -1.240 -9.289 1.00 0.00 H new ATOM 0 HG3 LYS B 15 10.053 -0.277 -9.079 1.00 0.00 H new ATOM 0 HD2 LYS B 15 10.226 -3.250 -9.644 1.00 0.00 H new ATOM 0 HD3 LYS B 15 10.020 -2.096 -10.947 1.00 0.00 H new ATOM 0 HE2 LYS B 15 12.169 -1.369 -10.814 1.00 0.00 H new ATOM 0 HE3 LYS B 15 12.140 -1.303 -9.063 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 13.714 -2.947 -9.851 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 12.461 -3.708 -8.993 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 12.489 -3.773 -10.690 1.00 0.00 H new ATOM 964 N GLU B 16 8.629 -1.452 -4.372 1.00 0.00 N ATOM 965 CA GLU B 16 7.633 -1.898 -3.409 1.00 0.00 C ATOM 966 C GLU B 16 6.948 -0.710 -2.743 1.00 0.00 C ATOM 967 O GLU B 16 5.764 -0.777 -2.417 1.00 0.00 O ATOM 968 CB GLU B 16 8.280 -2.790 -2.349 1.00 0.00 C ATOM 969 CG GLU B 16 8.821 -4.098 -2.903 1.00 0.00 C ATOM 970 CD GLU B 16 7.952 -5.287 -2.545 1.00 0.00 C ATOM 971 OE1 GLU B 16 7.165 -5.179 -1.581 1.00 0.00 O ATOM 972 OE2 GLU B 16 8.058 -6.328 -3.228 1.00 0.00 O ATOM 0 H GLU B 16 9.582 -1.423 -4.010 1.00 0.00 H new ATOM 0 HA GLU B 16 6.879 -2.474 -3.946 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.093 -2.243 -1.873 1.00 0.00 H new ATOM 0 HB3 GLU B 16 7.546 -3.009 -1.573 1.00 0.00 H new ATOM 0 HG2 GLU B 16 8.900 -4.024 -3.988 1.00 0.00 H new ATOM 0 HG3 GLU B 16 9.829 -4.261 -2.521 1.00 0.00 H new ATOM 979 N ILE B 17 7.689 0.378 -2.541 1.00 0.00 N ATOM 980 CA ILE B 17 7.121 1.566 -1.916 1.00 0.00 C ATOM 981 C ILE B 17 6.240 2.326 -2.910 1.00 0.00 C ATOM 982 O ILE B 17 5.192 2.861 -2.547 1.00 0.00 O ATOM 983 CB ILE B 17 8.225 2.493 -1.336 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.814 3.426 -2.406 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.332 1.660 -0.714 1.00 0.00 C ATOM 986 CD1 ILE B 17 8.049 4.723 -2.562 1.00 0.00 C ATOM 0 H ILE B 17 8.673 0.460 -2.798 1.00 0.00 H new ATOM 0 HA ILE B 17 6.501 1.237 -1.082 1.00 0.00 H new ATOM 0 HB ILE B 17 7.760 3.116 -0.572 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.849 3.652 -2.150 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.829 2.905 -3.363 1.00 0.00 H new ATOM 0 HG21 ILE B 17 10.101 2.319 -0.311 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.920 1.049 0.089 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.771 1.013 -1.473 1.00 0.00 H new ATOM 0 HD11 ILE B 17 8.520 5.333 -3.333 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.020 4.506 -2.849 1.00 0.00 H new ATOM 0 HD13 ILE B 17 8.056 5.265 -1.617 1.00 0.00 H new ATOM 998 N GLU B 18 6.674 2.356 -4.168 1.00 0.00 N ATOM 999 CA GLU B 18 5.926 3.035 -5.217 1.00 0.00 C ATOM 1000 C GLU B 18 4.740 2.188 -5.658 1.00 0.00 C ATOM 1001 O GLU B 18 3.653 2.706 -5.919 1.00 0.00 O ATOM 1002 CB GLU B 18 6.833 3.333 -6.412 1.00 0.00 C ATOM 1003 CG GLU B 18 6.374 4.518 -7.244 1.00 0.00 C ATOM 1004 CD GLU B 18 7.394 4.926 -8.290 1.00 0.00 C ATOM 1005 OE1 GLU B 18 8.505 5.347 -7.903 1.00 0.00 O ATOM 1006 OE2 GLU B 18 7.082 4.824 -9.495 1.00 0.00 O ATOM 0 H GLU B 18 7.539 1.918 -4.483 1.00 0.00 H new ATOM 0 HA GLU B 18 5.553 3.978 -4.818 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.844 3.523 -6.052 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.882 2.450 -7.049 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.434 4.269 -7.736 1.00 0.00 H new ATOM 0 HG3 GLU B 18 6.175 5.364 -6.586 1.00 0.00 H new ATOM 1013 N ARG B 19 4.954 0.878 -5.732 1.00 0.00 N ATOM 1014 CA ARG B 19 3.900 -0.045 -6.131 1.00 0.00 C ATOM 1015 C ARG B 19 2.883 -0.205 -5.009 1.00 0.00 C ATOM 1016 O ARG B 19 1.712 -0.494 -5.254 1.00 0.00 O ATOM 1017 CB ARG B 19 4.494 -1.405 -6.501 1.00 0.00 C ATOM 1018 CG ARG B 19 3.485 -2.364 -7.112 1.00 0.00 C ATOM 1019 CD ARG B 19 3.872 -3.813 -6.864 1.00 0.00 C ATOM 1020 NE ARG B 19 2.705 -4.666 -6.670 1.00 0.00 N ATOM 1021 CZ ARG B 19 2.778 -5.973 -6.438 1.00 0.00 C ATOM 1022 NH1 ARG B 19 3.960 -6.571 -6.371 1.00 0.00 N ATOM 1023 NH2 ARG B 19 1.671 -6.683 -6.272 1.00 0.00 N ATOM 0 H ARG B 19 5.847 0.433 -5.521 1.00 0.00 H new ATOM 0 HA ARG B 19 3.395 0.365 -7.005 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.313 -1.255 -7.205 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.921 -1.861 -5.608 1.00 0.00 H new ATOM 0 HG2 ARG B 19 2.498 -2.173 -6.690 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.414 -2.184 -8.185 1.00 0.00 H new ATOM 0 HD2 ARG B 19 4.454 -4.182 -7.708 1.00 0.00 H new ATOM 0 HD3 ARG B 19 4.514 -3.871 -5.985 1.00 0.00 H new ATOM 0 HE ARG B 19 1.781 -4.236 -6.715 1.00 0.00 H new ATOM 0 HH11 ARG B 19 4.814 -6.028 -6.498 1.00 0.00 H new ATOM 0 HH12 ARG B 19 4.015 -7.574 -6.193 1.00 0.00 H new ATOM 0 HH21 ARG B 19 0.760 -6.227 -6.322 1.00 0.00 H new ATOM 0 HH22 ARG B 19 1.730 -7.686 -6.094 1.00 0.00 H new ATOM 1037 N LEU B 20 3.338 -0.004 -3.776 1.00 0.00 N ATOM 1038 CA LEU B 20 2.467 -0.113 -2.616 1.00 0.00 C ATOM 1039 C LEU B 20 1.514 1.072 -2.560 1.00 0.00 C ATOM 1040 O LEU B 20 0.329 0.917 -2.266 1.00 0.00 O ATOM 1041 CB LEU B 20 3.297 -0.183 -1.332 1.00 0.00 C ATOM 1042 CG LEU B 20 3.713 -1.592 -0.904 1.00 0.00 C ATOM 1043 CD1 LEU B 20 4.880 -1.531 0.069 1.00 0.00 C ATOM 1044 CD2 LEU B 20 2.536 -2.329 -0.285 1.00 0.00 C ATOM 0 H LEU B 20 4.305 0.235 -3.557 1.00 0.00 H new ATOM 0 HA LEU B 20 1.883 -1.029 -2.705 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.195 0.420 -1.465 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.725 0.272 -0.523 1.00 0.00 H new ATOM 0 HG LEU B 20 4.034 -2.141 -1.789 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.162 -2.542 0.363 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.728 -1.042 -0.410 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.587 -0.965 0.953 1.00 0.00 H new ATOM 0 HD21 LEU B 20 2.849 -3.329 0.014 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.184 -1.783 0.590 1.00 0.00 H new ATOM 0 HD23 LEU B 20 1.729 -2.404 -1.014 1.00 0.00 H new ATOM 1056 N GLN B 21 2.041 2.258 -2.852 1.00 0.00 N ATOM 1057 CA GLN B 21 1.238 3.474 -2.844 1.00 0.00 C ATOM 1058 C GLN B 21 0.135 3.394 -3.894 1.00 0.00 C ATOM 1059 O GLN B 21 -1.023 3.713 -3.620 1.00 0.00 O ATOM 1060 CB GLN B 21 2.120 4.696 -3.103 1.00 0.00 C ATOM 1061 CG GLN B 21 1.358 6.011 -3.089 1.00 0.00 C ATOM 1062 CD GLN B 21 2.219 7.179 -2.650 1.00 0.00 C ATOM 1063 OE1 GLN B 21 2.036 7.725 -1.561 1.00 0.00 O ATOM 1064 NE2 GLN B 21 3.164 7.569 -3.496 1.00 0.00 N ATOM 0 H GLN B 21 3.021 2.401 -3.097 1.00 0.00 H new ATOM 0 HA GLN B 21 0.777 3.574 -1.861 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.906 4.733 -2.348 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.611 4.581 -4.069 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.964 6.209 -4.086 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.502 5.924 -2.420 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.280 7.088 -4.388 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.774 8.350 -3.254 1.00 0.00 H new ATOM 1073 N LYS B 22 0.499 2.963 -5.098 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.464 2.839 -6.185 1.00 0.00 C ATOM 1075 C LYS B 22 -1.533 1.807 -5.843 1.00 0.00 C ATOM 1076 O LYS B 22 -2.692 1.940 -6.237 1.00 0.00 O ATOM 1077 CB LYS B 22 0.245 2.446 -7.482 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.560 2.754 -8.734 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.382 1.675 -9.790 1.00 0.00 C ATOM 1080 CE LYS B 22 -0.987 0.354 -9.343 1.00 0.00 C ATOM 1081 NZ LYS B 22 -2.070 -0.098 -10.258 1.00 0.00 N ATOM 0 H LYS B 22 1.452 2.695 -5.344 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.946 3.806 -6.324 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.200 2.969 -7.537 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.466 1.379 -7.456 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.616 2.842 -8.477 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.249 3.717 -9.140 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.850 1.995 -10.721 1.00 0.00 H new ATOM 0 HD3 LYS B 22 0.679 1.539 -9.997 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -0.207 -0.406 -9.300 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -1.385 0.460 -8.334 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -2.456 -1.002 -9.919 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -2.826 0.616 -10.280 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -1.685 -0.224 -11.216 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.133 0.777 -5.104 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.052 -0.281 -4.706 1.00 0.00 C ATOM 1097 C GLU B 23 -3.087 0.239 -3.714 1.00 0.00 C ATOM 1098 O GLU B 23 -4.253 -0.158 -3.752 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.281 -1.449 -4.089 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.103 -2.720 -3.956 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.244 -3.954 -3.763 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -0.450 -4.273 -4.674 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.364 -4.602 -2.702 1.00 0.00 O ATOM 0 H GLU B 23 -0.178 0.653 -4.769 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.573 -0.628 -5.598 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.403 -1.657 -4.700 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -0.921 -1.155 -3.103 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.784 -2.621 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.717 -2.846 -4.848 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.659 1.133 -2.828 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.562 1.701 -1.833 1.00 0.00 C ATOM 1112 C ILE B 24 -4.650 2.530 -2.519 1.00 0.00 C ATOM 1113 O ILE B 24 -5.821 2.474 -2.143 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.806 2.548 -0.756 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.742 4.039 -1.118 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.400 2.009 -0.536 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.992 4.799 -0.729 1.00 0.00 C ATOM 0 H ILE B 24 -1.700 1.478 -2.778 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.030 0.871 -1.304 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.378 2.459 0.168 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.881 4.490 -0.624 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.582 4.140 -2.192 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.893 2.613 0.216 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.456 0.975 -0.195 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.843 2.052 -1.472 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.884 5.846 -1.011 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.853 4.371 -1.243 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.141 4.727 0.348 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.247 3.290 -3.533 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.179 4.124 -4.282 1.00 0.00 C ATOM 1131 C GLU B 25 -6.248 3.262 -4.942 1.00 0.00 C ATOM 1132 O GLU B 25 -7.429 3.610 -4.942 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.434 4.938 -5.342 1.00 0.00 C ATOM 1134 CG GLU B 25 -5.297 5.993 -6.015 1.00 0.00 C ATOM 1135 CD GLU B 25 -4.483 7.143 -6.574 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -4.134 8.057 -5.798 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -4.193 7.129 -7.789 1.00 0.00 O ATOM 0 H GLU B 25 -3.281 3.345 -3.854 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.661 4.812 -3.587 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.576 5.424 -4.878 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.045 4.260 -6.102 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.867 5.531 -6.821 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -6.019 6.380 -5.295 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.824 2.131 -5.498 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.748 1.213 -6.152 1.00 0.00 C ATOM 1146 C ARG B 26 -7.812 0.746 -5.167 1.00 0.00 C ATOM 1147 O ARG B 26 -8.989 0.625 -5.515 1.00 0.00 O ATOM 1148 CB ARG B 26 -5.991 0.010 -6.718 1.00 0.00 C ATOM 1149 CG ARG B 26 -6.595 -0.540 -8.000 1.00 0.00 C ATOM 1150 CD ARG B 26 -6.747 0.546 -9.054 1.00 0.00 C ATOM 1151 NE ARG B 26 -6.949 -0.011 -10.388 1.00 0.00 N ATOM 1152 CZ ARG B 26 -8.105 -0.515 -10.809 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -9.156 -0.531 -10.001 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -8.209 -1.003 -12.037 1.00 0.00 N ATOM 0 H ARG B 26 -4.850 1.830 -5.508 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.235 1.738 -6.974 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -4.957 0.298 -6.908 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -5.969 -0.781 -5.968 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -5.963 -1.339 -8.388 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -7.569 -0.979 -7.785 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -7.591 1.185 -8.796 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -5.858 1.177 -9.055 1.00 0.00 H new ATOM 0 HE ARG B 26 -6.159 -0.014 -11.033 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -9.078 -0.156 -9.055 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -10.042 -0.918 -10.325 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -7.402 -0.992 -12.660 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -9.096 -1.389 -12.359 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.393 0.500 -3.929 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.311 0.062 -2.891 1.00 0.00 C ATOM 1170 C HIS B 27 -9.269 1.190 -2.531 1.00 0.00 C ATOM 1171 O HIS B 27 -10.391 0.950 -2.088 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.535 -0.392 -1.654 1.00 0.00 C ATOM 1173 CG HIS B 27 -7.786 -1.820 -1.282 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -7.048 -2.934 -1.500 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -8.914 -2.235 -0.604 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -7.736 -3.989 -0.953 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -8.857 -3.543 -0.419 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.425 0.597 -3.624 1.00 0.00 H new ATOM 0 HA HIS B 27 -8.889 -0.782 -3.266 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.469 -0.254 -1.833 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -7.803 0.247 -0.812 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -9.717 -1.592 -0.276 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -7.411 -5.019 -0.959 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -9.560 -4.110 0.055 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.815 2.425 -2.733 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.627 3.598 -2.440 1.00 0.00 C ATOM 1188 C LYS B 28 -10.730 3.759 -3.479 1.00 0.00 C ATOM 1189 O LYS B 28 -11.822 4.239 -3.173 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.754 4.854 -2.407 1.00 0.00 C ATOM 1191 CG LYS B 28 -9.274 5.931 -1.468 1.00 0.00 C ATOM 1192 CD LYS B 28 -9.520 7.238 -2.204 1.00 0.00 C ATOM 1193 CE LYS B 28 -8.243 8.051 -2.339 1.00 0.00 C ATOM 1194 NZ LYS B 28 -8.495 9.383 -2.956 1.00 0.00 N ATOM 0 H LYS B 28 -7.887 2.637 -3.099 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.086 3.460 -1.461 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.744 4.577 -2.105 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.684 5.265 -3.414 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.200 5.594 -1.003 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.555 6.094 -0.665 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -9.925 7.028 -3.194 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -10.269 7.822 -1.670 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -7.793 8.186 -1.355 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -7.524 7.500 -2.946 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -7.599 9.906 -3.030 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -8.901 9.255 -3.905 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -9.161 9.919 -2.364 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.437 3.350 -4.710 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.402 3.444 -5.797 1.00 0.00 C ATOM 1210 C GLN B 29 -12.543 2.453 -5.593 1.00 0.00 C ATOM 1211 O GLN B 29 -13.708 2.779 -5.816 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.718 3.186 -7.140 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.527 3.660 -8.336 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.811 4.729 -9.138 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.714 4.508 -9.649 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.431 5.899 -9.250 1.00 0.00 N ATOM 0 H GLN B 29 -9.538 2.950 -4.978 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.815 4.453 -5.799 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.749 3.685 -7.147 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.527 2.118 -7.242 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.744 2.810 -8.983 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.484 4.050 -7.991 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -12.340 6.038 -8.810 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.998 6.658 -9.776 1.00 0.00 H new ATOM 1225 N SER B 30 -12.198 1.241 -5.171 1.00 0.00 N ATOM 1226 CA SER B 30 -13.196 0.202 -4.938 1.00 0.00 C ATOM 1227 C SER B 30 -14.081 0.552 -3.745 1.00 0.00 C ATOM 1228 O SER B 30 -15.297 0.370 -3.788 1.00 0.00 O ATOM 1229 CB SER B 30 -12.515 -1.147 -4.704 1.00 0.00 C ATOM 1230 OG SER B 30 -13.457 -2.206 -4.726 1.00 0.00 O ATOM 0 H SER B 30 -11.237 0.954 -4.984 1.00 0.00 H new ATOM 0 HA SER B 30 -13.825 0.134 -5.826 1.00 0.00 H new ATOM 0 HB2 SER B 30 -11.758 -1.314 -5.471 1.00 0.00 H new ATOM 0 HB3 SER B 30 -11.999 -1.135 -3.744 1.00 0.00 H new ATOM 0 HG SER B 30 -12.996 -3.057 -4.575 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.462 1.052 -2.681 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.191 1.427 -1.472 1.00 0.00 C ATOM 1238 C ILE B 31 -15.027 2.683 -1.700 1.00 0.00 C ATOM 1239 O ILE B 31 -16.028 2.906 -1.018 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.232 1.663 -0.289 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -14.000 2.060 0.971 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.216 2.741 -0.631 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.752 0.918 1.609 1.00 0.00 C ATOM 0 H ILE B 31 -12.455 1.208 -2.630 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.853 0.596 -1.230 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.708 0.727 -0.096 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -13.300 2.473 1.697 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.705 2.853 0.721 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.548 2.893 0.217 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.635 2.431 -1.500 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.736 3.673 -0.855 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.272 1.276 2.497 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.477 0.519 0.900 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.050 0.133 1.891 1.00 0.00 H new