USER MOD reduce.3.24.130724 H: found=0, std=0, add=622, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 624 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: A 44 HIS : no HD1:sc= 0.0615 K(o=-0.11,f=-1.4) USER MOD Set 1.2: A 93 MET CE :methyl -113:sc= -0.176 (180deg=-1.88) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot -92:sc= -1.82! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.246 K(o=-0.25,f=-1.3) USER MOD Single : A 29 ASN : amide:sc= 0.74 K(o=0.74,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0486 USER MOD Single : A 34 CYS SG : rot -99:sc= -1.77 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -8.82! C(o=-8.8!,f=-10!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ -168:sc= 0.342 (180deg=0.272) USER MOD Single : A 77 SER OG : rot 30:sc= 0.56 USER MOD Single : A 78 MET CE :methyl -147:sc= -1.35 (180deg=-1.92) USER MOD Single : A 80 HIS : no HD1:sc= -0.0503 X(o=-0.05,f=-0.027) USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 SER OG : rot 45:sc= 0.00511 USER MOD Single : A 89 HIS :FLIP no HD1:sc= -2.97 F(o=-4.5!,f=-3) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 11 14.165 2.656 -2.040 1.00 0.00 N ATOM 192 CA TYR A 11 13.558 1.397 -2.457 1.00 0.00 C ATOM 193 C TYR A 11 12.129 1.283 -1.937 1.00 0.00 C ATOM 194 O TYR A 11 11.905 0.999 -0.760 1.00 0.00 O ATOM 195 CB TYR A 11 14.391 0.215 -1.958 1.00 0.00 C ATOM 196 CG TYR A 11 15.862 0.327 -2.292 1.00 0.00 C ATOM 197 CD1 TYR A 11 16.296 0.331 -3.612 1.00 0.00 C ATOM 198 CD2 TYR A 11 16.817 0.428 -1.288 1.00 0.00 C ATOM 199 CE1 TYR A 11 17.639 0.432 -3.921 1.00 0.00 C ATOM 200 CE2 TYR A 11 18.161 0.531 -1.588 1.00 0.00 C ATOM 201 CZ TYR A 11 18.567 0.532 -2.906 1.00 0.00 C ATOM 202 OH TYR A 11 19.906 0.633 -3.209 1.00 0.00 O ATOM 0 HA TYR A 11 13.531 1.379 -3.547 1.00 0.00 H new ATOM 0 HB2 TYR A 11 14.278 0.132 -0.877 1.00 0.00 H new ATOM 0 HB3 TYR A 11 13.998 -0.705 -2.391 1.00 0.00 H new ATOM 0 HD1 TYR A 11 15.572 0.254 -4.409 1.00 0.00 H new ATOM 0 HD2 TYR A 11 16.503 0.426 -0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 11 17.960 0.433 -4.952 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.890 0.610 -0.795 1.00 0.00 H new ATOM 0 HH TYR A 11 20.425 0.696 -2.380 1.00 0.00 H new ATOM 212 N VAL A 12 11.164 1.505 -2.823 1.00 0.00 N ATOM 213 CA VAL A 12 9.755 1.425 -2.455 1.00 0.00 C ATOM 214 C VAL A 12 8.962 0.630 -3.486 1.00 0.00 C ATOM 215 O VAL A 12 9.353 0.537 -4.650 1.00 0.00 O ATOM 216 CB VAL A 12 9.132 2.827 -2.314 1.00 0.00 C ATOM 217 CG1 VAL A 12 7.650 2.722 -1.987 1.00 0.00 C ATOM 218 CG2 VAL A 12 9.865 3.631 -1.251 1.00 0.00 C ATOM 0 H VAL A 12 11.332 1.742 -3.801 1.00 0.00 H new ATOM 0 HA VAL A 12 9.707 0.915 -1.493 1.00 0.00 H new ATOM 0 HB VAL A 12 9.234 3.348 -3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.227 3.722 -1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.138 2.186 -2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.522 2.182 -1.049 1.00 0.00 H new ATOM 0 HG21 VAL A 12 9.412 4.619 -1.165 1.00 0.00 H new ATOM 0 HG22 VAL A 12 9.797 3.115 -0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.913 3.736 -1.532 1.00 0.00 H new ATOM 228 N VAL A 13 7.844 0.058 -3.051 1.00 0.00 N ATOM 229 CA VAL A 13 6.993 -0.729 -3.937 1.00 0.00 C ATOM 230 C VAL A 13 5.518 -0.497 -3.631 1.00 0.00 C ATOM 231 O VAL A 13 5.136 -0.293 -2.479 1.00 0.00 O ATOM 232 CB VAL A 13 7.300 -2.234 -3.818 1.00 0.00 C ATOM 233 CG1 VAL A 13 8.697 -2.537 -4.337 1.00 0.00 C ATOM 234 CG2 VAL A 13 7.145 -2.697 -2.378 1.00 0.00 C ATOM 0 H VAL A 13 7.506 0.124 -2.091 1.00 0.00 H new ATOM 0 HA VAL A 13 7.206 -0.401 -4.955 1.00 0.00 H new ATOM 0 HB VAL A 13 6.584 -2.782 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.896 -3.605 -4.245 1.00 0.00 H new ATOM 0 HG12 VAL A 13 8.768 -2.244 -5.384 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.430 -1.980 -3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.366 -3.762 -2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.836 -2.144 -1.742 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.122 -2.517 -2.046 1.00 0.00 H new ATOM 244 N LYS A 14 4.692 -0.529 -4.672 1.00 0.00 N ATOM 245 CA LYS A 14 3.257 -0.323 -4.516 1.00 0.00 C ATOM 246 C LYS A 14 2.491 -1.617 -4.774 1.00 0.00 C ATOM 247 O LYS A 14 2.703 -2.285 -5.787 1.00 0.00 O ATOM 248 CB LYS A 14 2.771 0.768 -5.472 1.00 0.00 C ATOM 249 CG LYS A 14 1.267 0.764 -5.685 1.00 0.00 C ATOM 250 CD LYS A 14 0.867 1.651 -6.853 1.00 0.00 C ATOM 251 CE LYS A 14 0.701 3.100 -6.421 1.00 0.00 C ATOM 252 NZ LYS A 14 0.032 3.918 -7.470 1.00 0.00 N ATOM 0 H LYS A 14 4.992 -0.696 -5.633 1.00 0.00 H new ATOM 0 HA LYS A 14 3.070 -0.008 -3.489 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.072 1.741 -5.083 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.266 0.643 -6.435 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.927 -0.255 -5.868 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.769 1.108 -4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.624 1.588 -7.635 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.067 1.289 -7.283 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.117 3.140 -5.502 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.679 3.526 -6.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.063 4.899 -7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.602 3.901 -8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.911 3.527 -7.666 1.00 0.00 H new ATOM 266 N LEU A 15 1.600 -1.966 -3.852 1.00 0.00 N ATOM 267 CA LEU A 15 0.801 -3.179 -3.981 1.00 0.00 C ATOM 268 C LEU A 15 -0.657 -2.843 -4.276 1.00 0.00 C ATOM 269 O LEU A 15 -1.283 -2.064 -3.556 1.00 0.00 O ATOM 270 CB LEU A 15 0.895 -4.013 -2.702 1.00 0.00 C ATOM 271 CG LEU A 15 2.291 -4.511 -2.326 1.00 0.00 C ATOM 272 CD1 LEU A 15 2.285 -5.113 -0.930 1.00 0.00 C ATOM 273 CD2 LEU A 15 2.787 -5.527 -3.345 1.00 0.00 C ATOM 0 H LEU A 15 1.413 -1.426 -3.007 1.00 0.00 H new ATOM 0 HA LEU A 15 1.197 -3.758 -4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.509 -3.418 -1.875 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.239 -4.877 -2.807 1.00 0.00 H new ATOM 0 HG LEU A 15 2.972 -3.660 -2.329 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.287 -5.462 -0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.974 -4.357 -0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.590 -5.952 -0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.782 -5.871 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.104 -6.376 -3.374 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.831 -5.063 -4.330 1.00 0.00 H new ATOM 285 N ARG A 16 -1.193 -3.436 -5.338 1.00 0.00 N ATOM 286 CA ARG A 16 -2.578 -3.200 -5.727 1.00 0.00 C ATOM 287 C ARG A 16 -3.380 -4.497 -5.696 1.00 0.00 C ATOM 288 O ARG A 16 -2.816 -5.589 -5.750 1.00 0.00 O ATOM 289 CB ARG A 16 -2.638 -2.584 -7.126 1.00 0.00 C ATOM 290 CG ARG A 16 -3.890 -1.759 -7.375 1.00 0.00 C ATOM 291 CD ARG A 16 -3.698 -0.788 -8.530 1.00 0.00 C ATOM 292 NE ARG A 16 -4.873 0.054 -8.738 1.00 0.00 N ATOM 293 CZ ARG A 16 -5.178 0.613 -9.904 1.00 0.00 C ATOM 294 NH1 ARG A 16 -4.400 0.420 -10.960 1.00 0.00 N ATOM 295 NH2 ARG A 16 -6.265 1.367 -10.015 1.00 0.00 N ATOM 0 H ARG A 16 -0.689 -4.083 -5.944 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.017 -2.505 -5.012 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.762 -1.953 -7.274 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.585 -3.381 -7.867 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.727 -2.423 -7.592 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.148 -1.205 -6.472 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.831 -0.158 -8.333 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.486 -1.346 -9.442 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.493 0.222 -7.945 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.564 -0.159 -10.879 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.637 0.851 -11.854 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.866 1.517 -9.205 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.499 1.796 -10.910 1.00 0.00 H new ATOM 309 N GLY A 17 -4.701 -4.369 -5.608 1.00 0.00 N ATOM 310 CA GLY A 17 -5.559 -5.538 -5.570 1.00 0.00 C ATOM 311 C GLY A 17 -5.660 -6.138 -4.182 1.00 0.00 C ATOM 312 O GLY A 17 -6.202 -7.231 -4.008 1.00 0.00 O ATOM 0 H GLY A 17 -5.192 -3.476 -5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.555 -5.265 -5.918 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.175 -6.289 -6.260 1.00 0.00 H new ATOM 316 N LEU A 18 -5.137 -5.425 -3.191 1.00 0.00 N ATOM 317 CA LEU A 18 -5.169 -5.894 -1.811 1.00 0.00 C ATOM 318 C LEU A 18 -6.596 -5.899 -1.270 1.00 0.00 C ATOM 319 O LEU A 18 -7.433 -5.081 -1.653 1.00 0.00 O ATOM 320 CB LEU A 18 -4.281 -5.013 -0.931 1.00 0.00 C ATOM 321 CG LEU A 18 -2.786 -5.038 -1.249 1.00 0.00 C ATOM 322 CD1 LEU A 18 -2.096 -3.815 -0.665 1.00 0.00 C ATOM 323 CD2 LEU A 18 -2.149 -6.315 -0.719 1.00 0.00 C ATOM 0 H LEU A 18 -4.685 -4.519 -3.318 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.789 -6.916 -1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.632 -3.984 -1.010 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.416 -5.317 0.107 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.664 -5.017 -2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.032 -3.850 -0.901 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.533 -2.912 -1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.227 -3.805 0.417 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.085 -6.316 -0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.282 -6.366 0.362 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.624 -7.179 -1.184 1.00 0.00 H new ATOM 335 N PRO A 19 -6.880 -6.839 -0.357 1.00 0.00 N ATOM 336 CA PRO A 19 -8.204 -6.971 0.258 1.00 0.00 C ATOM 337 C PRO A 19 -8.521 -5.817 1.203 1.00 0.00 C ATOM 338 O PRO A 19 -7.631 -5.279 1.862 1.00 0.00 O ATOM 339 CB PRO A 19 -8.106 -8.287 1.033 1.00 0.00 C ATOM 340 CG PRO A 19 -6.653 -8.451 1.318 1.00 0.00 C ATOM 341 CD PRO A 19 -5.931 -7.846 0.146 1.00 0.00 C ATOM 0 HA PRO A 19 -9.002 -6.957 -0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.688 -8.249 1.954 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.491 -9.121 0.447 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -6.378 -7.950 2.246 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -6.394 -9.503 1.435 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.986 -7.393 0.446 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.699 -8.594 -0.612 1.00 0.00 H new ATOM 349 N TRP A 20 -9.794 -5.443 1.266 1.00 0.00 N ATOM 350 CA TRP A 20 -10.228 -4.353 2.133 1.00 0.00 C ATOM 351 C TRP A 20 -9.846 -4.626 3.584 1.00 0.00 C ATOM 352 O TRP A 20 -9.872 -3.725 4.422 1.00 0.00 O ATOM 353 CB TRP A 20 -11.741 -4.156 2.020 1.00 0.00 C ATOM 354 CG TRP A 20 -12.150 -3.389 0.799 1.00 0.00 C ATOM 355 CD1 TRP A 20 -11.444 -3.262 -0.364 1.00 0.00 C ATOM 356 CD2 TRP A 20 -13.358 -2.641 0.621 1.00 0.00 C ATOM 357 NE1 TRP A 20 -12.141 -2.480 -1.254 1.00 0.00 N ATOM 358 CE2 TRP A 20 -13.319 -2.088 -0.674 1.00 0.00 C ATOM 359 CE3 TRP A 20 -14.470 -2.387 1.429 1.00 0.00 C ATOM 360 CZ2 TRP A 20 -14.348 -1.296 -1.176 1.00 0.00 C ATOM 361 CZ3 TRP A 20 -15.490 -1.601 0.929 1.00 0.00 C ATOM 362 CH2 TRP A 20 -15.425 -1.064 -0.364 1.00 0.00 C ATOM 0 H TRP A 20 -10.543 -5.878 0.728 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.724 -3.442 1.809 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -12.227 -5.131 2.008 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -12.099 -3.632 2.906 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.480 -3.710 -0.556 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -11.832 -2.232 -2.194 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -14.531 -2.798 2.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -14.298 -0.879 -2.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -16.353 -1.397 1.545 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -16.240 -0.456 -0.726 1.00 0.00 H new ATOM 373 N SER A 21 -9.491 -5.874 3.873 1.00 0.00 N ATOM 374 CA SER A 21 -9.107 -6.265 5.224 1.00 0.00 C ATOM 375 C SER A 21 -7.611 -6.555 5.301 1.00 0.00 C ATOM 376 O SER A 21 -7.143 -7.220 6.227 1.00 0.00 O ATOM 377 CB SER A 21 -9.900 -7.496 5.667 1.00 0.00 C ATOM 378 OG SER A 21 -10.093 -7.502 7.071 1.00 0.00 O ATOM 0 H SER A 21 -9.461 -6.631 3.190 1.00 0.00 H new ATOM 0 HA SER A 21 -9.334 -5.436 5.894 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.867 -7.510 5.164 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.371 -8.400 5.366 1.00 0.00 H new ATOM 0 HG SER A 21 -10.604 -8.298 7.328 1.00 0.00 H new ATOM 384 N CYS A 22 -6.867 -6.052 4.323 1.00 0.00 N ATOM 385 CA CYS A 22 -5.423 -6.257 4.278 1.00 0.00 C ATOM 386 C CYS A 22 -4.740 -5.570 5.456 1.00 0.00 C ATOM 387 O CYS A 22 -4.990 -4.397 5.734 1.00 0.00 O ATOM 388 CB CYS A 22 -4.853 -5.727 2.962 1.00 0.00 C ATOM 389 SG CYS A 22 -3.105 -6.112 2.707 1.00 0.00 S ATOM 0 H CYS A 22 -7.239 -5.499 3.551 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.230 -7.328 4.344 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.430 -6.142 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.984 -4.645 2.931 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.375 -5.140 3.167 1.00 0.00 H new ATOM 395 N SER A 23 -3.877 -6.309 6.146 1.00 0.00 N ATOM 396 CA SER A 23 -3.161 -5.773 7.297 1.00 0.00 C ATOM 397 C SER A 23 -1.652 -5.837 7.077 1.00 0.00 C ATOM 398 O SER A 23 -1.159 -6.682 6.331 1.00 0.00 O ATOM 399 CB SER A 23 -3.536 -6.546 8.563 1.00 0.00 C ATOM 400 OG SER A 23 -4.894 -6.333 8.907 1.00 0.00 O ATOM 0 H SER A 23 -3.657 -7.281 5.928 1.00 0.00 H new ATOM 0 HA SER A 23 -3.449 -4.729 7.418 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.359 -7.610 8.409 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.895 -6.233 9.387 1.00 0.00 H new ATOM 0 HG SER A 23 -5.109 -6.839 9.718 1.00 0.00 H new ATOM 406 N ILE A 24 -0.927 -4.937 7.733 1.00 0.00 N ATOM 407 CA ILE A 24 0.525 -4.892 7.610 1.00 0.00 C ATOM 408 C ILE A 24 1.119 -6.296 7.588 1.00 0.00 C ATOM 409 O ILE A 24 2.021 -6.586 6.803 1.00 0.00 O ATOM 410 CB ILE A 24 1.163 -4.094 8.763 1.00 0.00 C ATOM 411 CG1 ILE A 24 0.744 -2.625 8.688 1.00 0.00 C ATOM 412 CG2 ILE A 24 2.678 -4.222 8.721 1.00 0.00 C ATOM 413 CD1 ILE A 24 1.120 -1.826 9.917 1.00 0.00 C ATOM 0 H ILE A 24 -1.321 -4.230 8.354 1.00 0.00 H new ATOM 0 HA ILE A 24 0.746 -4.392 6.667 1.00 0.00 H new ATOM 0 HB ILE A 24 0.810 -4.505 9.709 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.205 -2.168 7.812 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.335 -2.570 8.545 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.114 -3.653 9.542 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.957 -5.271 8.818 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.050 -3.834 7.773 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.792 -0.794 9.794 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.637 -2.258 10.794 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.202 -1.850 10.050 1.00 0.00 H new ATOM 425 N GLU A 25 0.606 -7.163 8.455 1.00 0.00 N ATOM 426 CA GLU A 25 1.086 -8.538 8.534 1.00 0.00 C ATOM 427 C GLU A 25 1.041 -9.210 7.165 1.00 0.00 C ATOM 428 O GLU A 25 2.033 -9.779 6.708 1.00 0.00 O ATOM 429 CB GLU A 25 0.249 -9.337 9.535 1.00 0.00 C ATOM 430 CG GLU A 25 0.752 -9.241 10.965 1.00 0.00 C ATOM 431 CD GLU A 25 -0.253 -9.760 11.974 1.00 0.00 C ATOM 432 OE1 GLU A 25 -0.700 -10.916 11.826 1.00 0.00 O ATOM 433 OE2 GLU A 25 -0.593 -9.009 12.912 1.00 0.00 O ATOM 0 H GLU A 25 -0.141 -6.938 9.112 1.00 0.00 H new ATOM 0 HA GLU A 25 2.121 -8.515 8.874 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.782 -8.984 9.497 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.238 -10.384 9.232 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.679 -9.806 11.058 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.987 -8.202 11.194 1.00 0.00 H new ATOM 440 N ASP A 26 -0.116 -9.139 6.516 1.00 0.00 N ATOM 441 CA ASP A 26 -0.291 -9.739 5.199 1.00 0.00 C ATOM 442 C ASP A 26 0.762 -9.225 4.222 1.00 0.00 C ATOM 443 O ASP A 26 1.266 -9.974 3.385 1.00 0.00 O ATOM 444 CB ASP A 26 -1.692 -9.440 4.661 1.00 0.00 C ATOM 445 CG ASP A 26 -2.726 -10.432 5.157 1.00 0.00 C ATOM 446 OD1 ASP A 26 -3.310 -10.192 6.234 1.00 0.00 O ATOM 447 OD2 ASP A 26 -2.952 -11.448 4.467 1.00 0.00 O ATOM 0 H ASP A 26 -0.946 -8.672 6.881 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.171 -10.818 5.300 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.986 -8.434 4.959 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.671 -9.456 3.571 1.00 0.00 H new ATOM 452 N VAL A 27 1.091 -7.942 4.335 1.00 0.00 N ATOM 453 CA VAL A 27 2.084 -7.327 3.463 1.00 0.00 C ATOM 454 C VAL A 27 3.486 -7.831 3.786 1.00 0.00 C ATOM 455 O VAL A 27 4.220 -8.263 2.899 1.00 0.00 O ATOM 456 CB VAL A 27 2.062 -5.792 3.582 1.00 0.00 C ATOM 457 CG1 VAL A 27 2.991 -5.163 2.555 1.00 0.00 C ATOM 458 CG2 VAL A 27 0.643 -5.266 3.423 1.00 0.00 C ATOM 0 H VAL A 27 0.684 -7.308 5.023 1.00 0.00 H new ATOM 0 HA VAL A 27 1.826 -7.608 2.442 1.00 0.00 H new ATOM 0 HB VAL A 27 2.418 -5.517 4.575 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.962 -4.078 2.654 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.009 -5.516 2.721 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.669 -5.444 1.552 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.646 -4.179 3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.257 -5.551 2.444 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.008 -5.690 4.201 1.00 0.00 H new ATOM 468 N GLN A 28 3.850 -7.772 5.063 1.00 0.00 N ATOM 469 CA GLN A 28 5.165 -8.223 5.504 1.00 0.00 C ATOM 470 C GLN A 28 5.440 -9.646 5.030 1.00 0.00 C ATOM 471 O GLN A 28 6.492 -9.928 4.458 1.00 0.00 O ATOM 472 CB GLN A 28 5.268 -8.151 7.028 1.00 0.00 C ATOM 473 CG GLN A 28 5.323 -6.731 7.569 1.00 0.00 C ATOM 474 CD GLN A 28 5.638 -6.683 9.051 1.00 0.00 C ATOM 475 OE1 GLN A 28 4.788 -6.987 9.888 1.00 0.00 O ATOM 476 NE2 GLN A 28 6.865 -6.300 9.383 1.00 0.00 N ATOM 0 H GLN A 28 3.253 -7.417 5.810 1.00 0.00 H new ATOM 0 HA GLN A 28 5.913 -7.563 5.065 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.412 -8.665 7.466 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.161 -8.688 7.349 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.079 -6.167 7.022 1.00 0.00 H new ATOM 0 HG3 GLN A 28 4.367 -6.240 7.389 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.538 -6.057 8.656 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.135 -6.249 10.365 1.00 0.00 H new ATOM 485 N ASN A 29 4.486 -10.540 5.273 1.00 0.00 N ATOM 486 CA ASN A 29 4.627 -11.935 4.871 1.00 0.00 C ATOM 487 C ASN A 29 4.632 -12.066 3.351 1.00 0.00 C ATOM 488 O ASN A 29 5.395 -12.851 2.788 1.00 0.00 O ATOM 489 CB ASN A 29 3.491 -12.773 5.462 1.00 0.00 C ATOM 490 CG ASN A 29 3.713 -13.095 6.927 1.00 0.00 C ATOM 491 OD1 ASN A 29 4.178 -14.182 7.272 1.00 0.00 O ATOM 492 ND2 ASN A 29 3.379 -12.150 7.798 1.00 0.00 N ATOM 0 H ASN A 29 3.608 -10.323 5.746 1.00 0.00 H new ATOM 0 HA ASN A 29 5.579 -12.303 5.252 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.550 -12.235 5.349 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.397 -13.701 4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.504 -12.310 8.797 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.997 -11.264 7.468 1.00 0.00 H new ATOM 499 N PHE A 30 3.778 -11.290 2.693 1.00 0.00 N ATOM 500 CA PHE A 30 3.684 -11.319 1.238 1.00 0.00 C ATOM 501 C PHE A 30 5.037 -11.017 0.599 1.00 0.00 C ATOM 502 O PHE A 30 5.540 -11.795 -0.213 1.00 0.00 O ATOM 503 CB PHE A 30 2.642 -10.309 0.753 1.00 0.00 C ATOM 504 CG PHE A 30 2.499 -10.266 -0.742 1.00 0.00 C ATOM 505 CD1 PHE A 30 3.462 -9.652 -1.526 1.00 0.00 C ATOM 506 CD2 PHE A 30 1.401 -10.840 -1.362 1.00 0.00 C ATOM 507 CE1 PHE A 30 3.332 -9.611 -2.902 1.00 0.00 C ATOM 508 CE2 PHE A 30 1.266 -10.803 -2.738 1.00 0.00 C ATOM 509 CZ PHE A 30 2.233 -10.188 -3.508 1.00 0.00 C ATOM 0 H PHE A 30 3.141 -10.633 3.144 1.00 0.00 H new ATOM 0 HA PHE A 30 3.376 -12.321 0.939 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.677 -10.554 1.195 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.915 -9.317 1.113 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.324 -9.200 -1.057 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.642 -11.322 -0.764 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.089 -9.128 -3.502 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.406 -11.254 -3.209 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.130 -10.158 -4.583 1.00 0.00 H new ATOM 519 N LEU A 31 5.620 -9.883 0.972 1.00 0.00 N ATOM 520 CA LEU A 31 6.915 -9.477 0.436 1.00 0.00 C ATOM 521 C LEU A 31 8.054 -10.046 1.275 1.00 0.00 C ATOM 522 O LEU A 31 9.055 -9.372 1.520 1.00 0.00 O ATOM 523 CB LEU A 31 7.013 -7.951 0.389 1.00 0.00 C ATOM 524 CG LEU A 31 6.117 -7.252 -0.634 1.00 0.00 C ATOM 525 CD1 LEU A 31 6.313 -5.745 -0.573 1.00 0.00 C ATOM 526 CD2 LEU A 31 6.402 -7.772 -2.036 1.00 0.00 C ATOM 0 H LEU A 31 5.217 -9.229 1.643 1.00 0.00 H new ATOM 0 HA LEU A 31 7.002 -9.872 -0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.774 -7.561 1.378 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.048 -7.680 0.181 1.00 0.00 H new ATOM 0 HG LEU A 31 5.078 -7.473 -0.390 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.667 -5.264 -1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.059 -5.385 0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.353 -5.504 -0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.755 -7.264 -2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.445 -7.581 -2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.210 -8.844 -2.072 1.00 0.00 H new ATOM 538 N SER A 32 7.896 -11.292 1.711 1.00 0.00 N ATOM 539 CA SER A 32 8.911 -11.951 2.525 1.00 0.00 C ATOM 540 C SER A 32 10.270 -11.915 1.833 1.00 0.00 C ATOM 541 O SER A 32 11.262 -11.472 2.411 1.00 0.00 O ATOM 542 CB SER A 32 8.508 -13.400 2.805 1.00 0.00 C ATOM 543 OG SER A 32 8.208 -14.088 1.603 1.00 0.00 O ATOM 0 H SER A 32 7.075 -11.865 1.514 1.00 0.00 H new ATOM 0 HA SER A 32 8.989 -11.413 3.470 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.317 -13.911 3.328 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.640 -13.418 3.464 1.00 0.00 H new ATOM 0 HG SER A 32 7.955 -15.012 1.809 1.00 0.00 H new ATOM 549 N ASP A 33 10.307 -12.384 0.590 1.00 0.00 N ATOM 550 CA ASP A 33 11.543 -12.405 -0.183 1.00 0.00 C ATOM 551 C ASP A 33 12.265 -11.064 -0.090 1.00 0.00 C ATOM 552 O ASP A 33 13.475 -10.983 -0.302 1.00 0.00 O ATOM 553 CB ASP A 33 11.249 -12.740 -1.646 1.00 0.00 C ATOM 554 CG ASP A 33 10.378 -13.971 -1.794 1.00 0.00 C ATOM 555 OD1 ASP A 33 10.903 -15.092 -1.630 1.00 0.00 O ATOM 556 OD2 ASP A 33 9.171 -13.814 -2.075 1.00 0.00 O ATOM 0 H ASP A 33 9.495 -12.755 0.097 1.00 0.00 H new ATOM 0 HA ASP A 33 12.191 -13.176 0.235 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.756 -11.890 -2.118 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.189 -12.898 -2.176 1.00 0.00 H new ATOM 561 N CYS A 34 11.514 -10.014 0.225 1.00 0.00 N ATOM 562 CA CYS A 34 12.081 -8.676 0.344 1.00 0.00 C ATOM 563 C CYS A 34 12.278 -8.297 1.808 1.00 0.00 C ATOM 564 O CYS A 34 11.633 -8.853 2.697 1.00 0.00 O ATOM 565 CB CYS A 34 11.176 -7.653 -0.344 1.00 0.00 C ATOM 566 SG CYS A 34 10.874 -7.993 -2.094 1.00 0.00 S ATOM 0 H CYS A 34 10.511 -10.064 0.403 1.00 0.00 H new ATOM 0 HA CYS A 34 13.055 -8.676 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 34 10.220 -7.620 0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 34 11.626 -6.665 -0.249 1.00 0.00 H new ATOM 0 HG CYS A 34 11.661 -7.257 -2.821 1.00 0.00 H new ATOM 572 N THR A 35 13.174 -7.345 2.052 1.00 0.00 N ATOM 573 CA THR A 35 13.458 -6.893 3.408 1.00 0.00 C ATOM 574 C THR A 35 12.861 -5.514 3.664 1.00 0.00 C ATOM 575 O THR A 35 13.541 -4.497 3.525 1.00 0.00 O ATOM 576 CB THR A 35 14.973 -6.842 3.678 1.00 0.00 C ATOM 577 OG1 THR A 35 15.561 -8.122 3.418 1.00 0.00 O ATOM 578 CG2 THR A 35 15.254 -6.433 5.116 1.00 0.00 C ATOM 0 H THR A 35 13.715 -6.873 1.328 1.00 0.00 H new ATOM 0 HA THR A 35 13.001 -7.615 4.084 1.00 0.00 H new ATOM 0 HB THR A 35 15.412 -6.098 3.013 1.00 0.00 H new ATOM 0 HG1 THR A 35 16.525 -8.080 3.591 1.00 0.00 H new ATOM 0 HG21 THR A 35 16.331 -6.404 5.282 1.00 0.00 H new ATOM 0 HG22 THR A 35 14.831 -5.446 5.303 1.00 0.00 H new ATOM 0 HG23 THR A 35 14.801 -7.156 5.795 1.00 0.00 H new ATOM 586 N ILE A 36 11.587 -5.486 4.040 1.00 0.00 N ATOM 587 CA ILE A 36 10.900 -4.231 4.317 1.00 0.00 C ATOM 588 C ILE A 36 11.658 -3.406 5.351 1.00 0.00 C ATOM 589 O ILE A 36 12.041 -3.912 6.406 1.00 0.00 O ATOM 590 CB ILE A 36 9.465 -4.474 4.823 1.00 0.00 C ATOM 591 CG1 ILE A 36 8.634 -5.177 3.747 1.00 0.00 C ATOM 592 CG2 ILE A 36 8.816 -3.159 5.227 1.00 0.00 C ATOM 593 CD1 ILE A 36 7.333 -5.748 4.266 1.00 0.00 C ATOM 0 H ILE A 36 11.010 -6.318 4.160 1.00 0.00 H new ATOM 0 HA ILE A 36 10.857 -3.681 3.377 1.00 0.00 H new ATOM 0 HB ILE A 36 9.509 -5.119 5.701 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.417 -4.469 2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.226 -5.981 3.310 1.00 0.00 H new ATOM 0 HG21 ILE A 36 7.803 -3.347 5.582 1.00 0.00 H new ATOM 0 HG22 ILE A 36 9.399 -2.695 6.022 1.00 0.00 H new ATOM 0 HG23 ILE A 36 8.780 -2.491 4.366 1.00 0.00 H new ATOM 0 HD11 ILE A 36 6.796 -6.231 3.450 1.00 0.00 H new ATOM 0 HD12 ILE A 36 7.542 -6.480 5.046 1.00 0.00 H new ATOM 0 HD13 ILE A 36 6.721 -4.945 4.677 1.00 0.00 H new ATOM 605 N HIS A 37 11.871 -2.131 5.042 1.00 0.00 N ATOM 606 CA HIS A 37 12.583 -1.233 5.945 1.00 0.00 C ATOM 607 C HIS A 37 11.713 -0.869 7.144 1.00 0.00 C ATOM 608 O HIS A 37 10.593 -0.382 6.986 1.00 0.00 O ATOM 609 CB HIS A 37 13.010 0.035 5.206 1.00 0.00 C ATOM 610 CG HIS A 37 13.233 1.208 6.110 1.00 0.00 C ATOM 611 ND1 HIS A 37 14.474 1.553 6.604 1.00 0.00 N ATOM 612 CD2 HIS A 37 12.366 2.120 6.607 1.00 0.00 C ATOM 613 CE1 HIS A 37 14.359 2.625 7.367 1.00 0.00 C ATOM 614 NE2 HIS A 37 13.090 2.989 7.386 1.00 0.00 N ATOM 0 H HIS A 37 11.561 -1.696 4.173 1.00 0.00 H new ATOM 0 HA HIS A 37 13.472 -1.750 6.306 1.00 0.00 H new ATOM 0 HB2 HIS A 37 13.928 -0.168 4.654 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.247 0.292 4.472 1.00 0.00 H new ATOM 0 HD2 HIS A 37 11.302 2.158 6.425 1.00 0.00 H new ATOM 0 HE1 HIS A 37 15.166 3.120 7.887 1.00 0.00 H new ATOM 0 HE2 HIS A 37 12.709 3.786 7.896 1.00 0.00 H new ATOM 623 N ASP A 38 12.235 -1.108 8.342 1.00 0.00 N ATOM 624 CA ASP A 38 11.506 -0.804 9.568 1.00 0.00 C ATOM 625 C ASP A 38 10.254 -1.667 9.684 1.00 0.00 C ATOM 626 O ASP A 38 9.281 -1.284 10.333 1.00 0.00 O ATOM 627 CB ASP A 38 11.125 0.677 9.607 1.00 0.00 C ATOM 628 CG ASP A 38 12.333 1.588 9.506 1.00 0.00 C ATOM 629 OD1 ASP A 38 13.433 1.083 9.196 1.00 0.00 O ATOM 630 OD2 ASP A 38 12.178 2.805 9.737 1.00 0.00 O ATOM 0 H ASP A 38 13.160 -1.511 8.490 1.00 0.00 H new ATOM 0 HA ASP A 38 12.158 -1.026 10.413 1.00 0.00 H new ATOM 0 HB2 ASP A 38 10.440 0.895 8.788 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.591 0.888 10.534 1.00 0.00 H new ATOM 635 N GLY A 39 10.285 -2.835 9.048 1.00 0.00 N ATOM 636 CA GLY A 39 9.146 -3.733 9.091 1.00 0.00 C ATOM 637 C GLY A 39 7.823 -2.995 9.047 1.00 0.00 C ATOM 638 O GLY A 39 7.607 -2.143 8.184 1.00 0.00 O ATOM 0 H GLY A 39 11.078 -3.175 8.504 1.00 0.00 H new ATOM 0 HA2 GLY A 39 9.201 -4.425 8.250 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.194 -4.332 10.000 1.00 0.00 H new ATOM 642 N VAL A 40 6.932 -3.322 9.978 1.00 0.00 N ATOM 643 CA VAL A 40 5.623 -2.684 10.041 1.00 0.00 C ATOM 644 C VAL A 40 5.739 -1.174 9.874 1.00 0.00 C ATOM 645 O VAL A 40 4.830 -0.525 9.357 1.00 0.00 O ATOM 646 CB VAL A 40 4.914 -2.989 11.375 1.00 0.00 C ATOM 647 CG1 VAL A 40 4.602 -4.474 11.486 1.00 0.00 C ATOM 648 CG2 VAL A 40 5.764 -2.525 12.548 1.00 0.00 C ATOM 0 H VAL A 40 7.093 -4.025 10.699 1.00 0.00 H new ATOM 0 HA VAL A 40 5.032 -3.093 9.222 1.00 0.00 H new ATOM 0 HB VAL A 40 3.972 -2.441 11.400 1.00 0.00 H new ATOM 0 HG11 VAL A 40 4.102 -4.671 12.434 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.951 -4.772 10.664 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.529 -5.045 11.440 1.00 0.00 H new ATOM 0 HG21 VAL A 40 5.248 -2.748 13.482 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.723 -3.043 12.530 1.00 0.00 H new ATOM 0 HG23 VAL A 40 5.931 -1.450 12.474 1.00 0.00 H new ATOM 658 N ALA A 41 6.863 -0.620 10.314 1.00 0.00 N ATOM 659 CA ALA A 41 7.100 0.815 10.211 1.00 0.00 C ATOM 660 C ALA A 41 7.601 1.190 8.821 1.00 0.00 C ATOM 661 O ALA A 41 8.238 2.227 8.638 1.00 0.00 O ATOM 662 CB ALA A 41 8.094 1.264 11.272 1.00 0.00 C ATOM 0 H ALA A 41 7.625 -1.143 10.746 1.00 0.00 H new ATOM 0 HA ALA A 41 6.152 1.327 10.377 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.261 2.337 11.183 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.696 1.040 12.262 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.038 0.737 11.133 1.00 0.00 H new ATOM 668 N GLY A 42 7.310 0.338 7.842 1.00 0.00 N ATOM 669 CA GLY A 42 7.741 0.598 6.480 1.00 0.00 C ATOM 670 C GLY A 42 6.612 0.457 5.479 1.00 0.00 C ATOM 671 O GLY A 42 6.742 0.863 4.324 1.00 0.00 O ATOM 0 H GLY A 42 6.784 -0.527 7.968 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.154 1.605 6.419 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.543 -0.092 6.218 1.00 0.00 H new ATOM 675 N VAL A 43 5.499 -0.121 5.920 1.00 0.00 N ATOM 676 CA VAL A 43 4.342 -0.316 5.054 1.00 0.00 C ATOM 677 C VAL A 43 3.351 0.834 5.196 1.00 0.00 C ATOM 678 O VAL A 43 2.884 1.133 6.295 1.00 0.00 O ATOM 679 CB VAL A 43 3.623 -1.641 5.367 1.00 0.00 C ATOM 680 CG1 VAL A 43 2.403 -1.810 4.476 1.00 0.00 C ATOM 681 CG2 VAL A 43 4.577 -2.815 5.207 1.00 0.00 C ATOM 0 H VAL A 43 5.374 -0.463 6.873 1.00 0.00 H new ATOM 0 HA VAL A 43 4.714 -0.347 4.030 1.00 0.00 H new ATOM 0 HB VAL A 43 3.285 -1.615 6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.908 -2.752 4.712 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.712 -0.984 4.645 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.713 -1.815 3.431 1.00 0.00 H new ATOM 0 HG21 VAL A 43 4.052 -3.744 5.432 1.00 0.00 H new ATOM 0 HG22 VAL A 43 4.947 -2.846 4.182 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.417 -2.698 5.892 1.00 0.00 H new ATOM 691 N HIS A 44 3.033 1.475 4.076 1.00 0.00 N ATOM 692 CA HIS A 44 2.094 2.592 4.075 1.00 0.00 C ATOM 693 C HIS A 44 0.858 2.262 3.244 1.00 0.00 C ATOM 694 O HIS A 44 0.931 2.154 2.019 1.00 0.00 O ATOM 695 CB HIS A 44 2.769 3.851 3.529 1.00 0.00 C ATOM 696 CG HIS A 44 3.977 4.269 4.309 1.00 0.00 C ATOM 697 ND1 HIS A 44 3.919 5.143 5.375 1.00 0.00 N ATOM 698 CD2 HIS A 44 5.280 3.927 4.175 1.00 0.00 C ATOM 699 CE1 HIS A 44 5.135 5.321 5.861 1.00 0.00 C ATOM 700 NE2 HIS A 44 5.979 4.595 5.150 1.00 0.00 N ATOM 0 H HIS A 44 3.411 1.241 3.158 1.00 0.00 H new ATOM 0 HA HIS A 44 1.781 2.773 5.103 1.00 0.00 H new ATOM 0 HB2 HIS A 44 3.058 3.678 2.492 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.048 4.668 3.527 1.00 0.00 H new ATOM 0 HD2 HIS A 44 5.693 3.254 3.438 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.395 5.953 6.698 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.986 4.540 5.301 1.00 0.00 H new ATOM 709 N PHE A 45 -0.276 2.102 3.917 1.00 0.00 N ATOM 710 CA PHE A 45 -1.528 1.783 3.241 1.00 0.00 C ATOM 711 C PHE A 45 -2.196 3.047 2.707 1.00 0.00 C ATOM 712 O PHE A 45 -2.086 4.119 3.303 1.00 0.00 O ATOM 713 CB PHE A 45 -2.477 1.056 4.196 1.00 0.00 C ATOM 714 CG PHE A 45 -2.180 -0.409 4.337 1.00 0.00 C ATOM 715 CD1 PHE A 45 -1.225 -0.852 5.239 1.00 0.00 C ATOM 716 CD2 PHE A 45 -2.855 -1.344 3.569 1.00 0.00 C ATOM 717 CE1 PHE A 45 -0.949 -2.200 5.370 1.00 0.00 C ATOM 718 CE2 PHE A 45 -2.583 -2.693 3.696 1.00 0.00 C ATOM 719 CZ PHE A 45 -1.630 -3.122 4.598 1.00 0.00 C ATOM 0 H PHE A 45 -0.354 2.188 4.930 1.00 0.00 H new ATOM 0 HA PHE A 45 -1.300 1.130 2.398 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.421 1.526 5.178 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.500 1.178 3.841 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.691 -0.136 5.846 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.603 -1.015 2.863 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.202 -2.533 6.075 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.116 -3.411 3.090 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.417 -4.176 4.700 1.00 0.00 H new ATOM 729 N ILE A 46 -2.887 2.912 1.580 1.00 0.00 N ATOM 730 CA ILE A 46 -3.573 4.042 0.966 1.00 0.00 C ATOM 731 C ILE A 46 -5.061 4.027 1.295 1.00 0.00 C ATOM 732 O ILE A 46 -5.745 3.025 1.082 1.00 0.00 O ATOM 733 CB ILE A 46 -3.396 4.043 -0.564 1.00 0.00 C ATOM 734 CG1 ILE A 46 -1.929 3.810 -0.931 1.00 0.00 C ATOM 735 CG2 ILE A 46 -3.893 5.355 -1.154 1.00 0.00 C ATOM 736 CD1 ILE A 46 -1.066 5.043 -0.783 1.00 0.00 C ATOM 0 H ILE A 46 -2.987 2.032 1.074 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.123 4.946 1.376 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.989 3.230 -0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.527 3.017 -0.301 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.872 3.458 -1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.761 5.340 -2.236 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.950 5.483 -0.919 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.325 6.183 -0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.039 4.804 -1.060 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.443 5.831 -1.434 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.093 5.384 0.252 1.00 0.00 H new ATOM 881 N GLY A 55 -7.120 -0.120 -1.613 1.00 0.00 N ATOM 882 CA GLY A 55 -6.451 -1.304 -2.119 1.00 0.00 C ATOM 883 C GLY A 55 -4.966 -1.086 -2.329 1.00 0.00 C ATOM 884 O GLY A 55 -4.166 -2.004 -2.149 1.00 0.00 O ATOM 0 HA2 GLY A 55 -6.599 -2.128 -1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.909 -1.601 -3.063 1.00 0.00 H new ATOM 888 N GLU A 56 -4.596 0.132 -2.711 1.00 0.00 N ATOM 889 CA GLU A 56 -3.197 0.467 -2.948 1.00 0.00 C ATOM 890 C GLU A 56 -2.448 0.638 -1.629 1.00 0.00 C ATOM 891 O GLU A 56 -2.952 1.259 -0.693 1.00 0.00 O ATOM 892 CB GLU A 56 -3.089 1.747 -3.778 1.00 0.00 C ATOM 893 CG GLU A 56 -3.551 1.581 -5.216 1.00 0.00 C ATOM 894 CD GLU A 56 -4.127 2.858 -5.796 1.00 0.00 C ATOM 895 OE1 GLU A 56 -3.357 3.822 -5.989 1.00 0.00 O ATOM 896 OE2 GLU A 56 -5.348 2.893 -6.056 1.00 0.00 O ATOM 0 H GLU A 56 -5.246 0.903 -2.863 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.742 -0.355 -3.501 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.681 2.529 -3.303 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.053 2.086 -3.775 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.710 1.256 -5.828 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.303 0.794 -5.263 1.00 0.00 H new ATOM 903 N ALA A 57 -1.243 0.082 -1.564 1.00 0.00 N ATOM 904 CA ALA A 57 -0.423 0.174 -0.361 1.00 0.00 C ATOM 905 C ALA A 57 1.061 0.111 -0.703 1.00 0.00 C ATOM 906 O ALA A 57 1.526 -0.846 -1.322 1.00 0.00 O ATOM 907 CB ALA A 57 -0.790 -0.935 0.613 1.00 0.00 C ATOM 0 H ALA A 57 -0.813 -0.437 -2.329 1.00 0.00 H new ATOM 0 HA ALA A 57 -0.620 1.137 0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.171 -0.855 1.506 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -1.840 -0.843 0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -0.623 -1.903 0.142 1.00 0.00 H new ATOM 913 N PHE A 58 1.801 1.138 -0.296 1.00 0.00 N ATOM 914 CA PHE A 58 3.234 1.199 -0.561 1.00 0.00 C ATOM 915 C PHE A 58 4.021 0.491 0.538 1.00 0.00 C ATOM 916 O PHE A 58 3.495 0.217 1.617 1.00 0.00 O ATOM 917 CB PHE A 58 3.691 2.655 -0.673 1.00 0.00 C ATOM 918 CG PHE A 58 3.172 3.354 -1.897 1.00 0.00 C ATOM 919 CD1 PHE A 58 1.820 3.625 -2.035 1.00 0.00 C ATOM 920 CD2 PHE A 58 4.035 3.739 -2.910 1.00 0.00 C ATOM 921 CE1 PHE A 58 1.340 4.267 -3.161 1.00 0.00 C ATOM 922 CE2 PHE A 58 3.561 4.382 -4.038 1.00 0.00 C ATOM 923 CZ PHE A 58 2.211 4.647 -4.163 1.00 0.00 C ATOM 0 H PHE A 58 1.432 1.938 0.218 1.00 0.00 H new ATOM 0 HA PHE A 58 3.426 0.691 -1.506 1.00 0.00 H new ATOM 0 HB2 PHE A 58 3.363 3.199 0.213 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.781 2.686 -0.681 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.134 3.331 -1.254 1.00 0.00 H new ATOM 0 HD2 PHE A 58 5.091 3.534 -2.817 1.00 0.00 H new ATOM 0 HE1 PHE A 58 0.284 4.471 -3.257 1.00 0.00 H new ATOM 0 HE2 PHE A 58 4.245 4.677 -4.820 1.00 0.00 H new ATOM 0 HZ PHE A 58 1.838 5.150 -5.043 1.00 0.00 H new ATOM 933 N VAL A 59 5.286 0.196 0.255 1.00 0.00 N ATOM 934 CA VAL A 59 6.147 -0.480 1.218 1.00 0.00 C ATOM 935 C VAL A 59 7.615 -0.158 0.964 1.00 0.00 C ATOM 936 O VAL A 59 8.090 -0.234 -0.169 1.00 0.00 O ATOM 937 CB VAL A 59 5.952 -2.007 1.170 1.00 0.00 C ATOM 938 CG1 VAL A 59 6.866 -2.694 2.174 1.00 0.00 C ATOM 939 CG2 VAL A 59 4.497 -2.366 1.429 1.00 0.00 C ATOM 0 H VAL A 59 5.737 0.415 -0.633 1.00 0.00 H new ATOM 0 HA VAL A 59 5.864 -0.116 2.206 1.00 0.00 H new ATOM 0 HB VAL A 59 6.218 -2.359 0.173 1.00 0.00 H new ATOM 0 HG11 VAL A 59 6.714 -3.772 2.126 1.00 0.00 H new ATOM 0 HG12 VAL A 59 7.905 -2.463 1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 59 6.635 -2.340 3.179 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.377 -3.449 1.391 1.00 0.00 H new ATOM 0 HG22 VAL A 59 4.202 -2.002 2.413 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.867 -1.905 0.668 1.00 0.00 H new ATOM 949 N GLU A 60 8.330 0.201 2.026 1.00 0.00 N ATOM 950 CA GLU A 60 9.745 0.535 1.916 1.00 0.00 C ATOM 951 C GLU A 60 10.611 -0.713 2.063 1.00 0.00 C ATOM 952 O GLU A 60 10.280 -1.627 2.820 1.00 0.00 O ATOM 953 CB GLU A 60 10.132 1.566 2.979 1.00 0.00 C ATOM 954 CG GLU A 60 9.578 2.955 2.709 1.00 0.00 C ATOM 955 CD GLU A 60 9.849 3.921 3.846 1.00 0.00 C ATOM 956 OE1 GLU A 60 11.036 4.154 4.156 1.00 0.00 O ATOM 957 OE2 GLU A 60 8.874 4.445 4.425 1.00 0.00 O ATOM 0 H GLU A 60 7.953 0.268 2.971 1.00 0.00 H new ATOM 0 HA GLU A 60 9.916 0.961 0.927 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.776 1.225 3.951 1.00 0.00 H new ATOM 0 HB3 GLU A 60 11.219 1.623 3.040 1.00 0.00 H new ATOM 0 HG2 GLU A 60 10.019 3.346 1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.503 2.888 2.543 1.00 0.00 H new ATOM 964 N LEU A 61 11.721 -0.744 1.334 1.00 0.00 N ATOM 965 CA LEU A 61 12.636 -1.879 1.381 1.00 0.00 C ATOM 966 C LEU A 61 13.957 -1.487 2.036 1.00 0.00 C ATOM 967 O LEU A 61 14.135 -0.345 2.458 1.00 0.00 O ATOM 968 CB LEU A 61 12.891 -2.413 -0.029 1.00 0.00 C ATOM 969 CG LEU A 61 11.650 -2.794 -0.837 1.00 0.00 C ATOM 970 CD1 LEU A 61 12.042 -3.253 -2.233 1.00 0.00 C ATOM 971 CD2 LEU A 61 10.858 -3.878 -0.121 1.00 0.00 C ATOM 0 H LEU A 61 12.009 0.004 0.703 1.00 0.00 H new ATOM 0 HA LEU A 61 12.173 -2.663 1.981 1.00 0.00 H new ATOM 0 HB2 LEU A 61 13.446 -1.658 -0.587 1.00 0.00 H new ATOM 0 HB3 LEU A 61 13.534 -3.290 0.047 1.00 0.00 H new ATOM 0 HG LEU A 61 11.017 -1.912 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 61 11.146 -3.520 -2.793 1.00 0.00 H new ATOM 0 HD12 LEU A 61 12.565 -2.447 -2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 61 12.696 -4.122 -2.160 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.979 -4.136 -0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 61 11.483 -4.762 0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.544 -3.513 0.857 1.00 0.00 H new ATOM 983 N GLU A 62 14.879 -2.441 2.113 1.00 0.00 N ATOM 984 CA GLU A 62 16.184 -2.194 2.715 1.00 0.00 C ATOM 985 C GLU A 62 17.217 -1.843 1.648 1.00 0.00 C ATOM 986 O GLU A 62 17.935 -0.850 1.767 1.00 0.00 O ATOM 987 CB GLU A 62 16.647 -3.420 3.504 1.00 0.00 C ATOM 988 CG GLU A 62 18.012 -3.248 4.150 1.00 0.00 C ATOM 989 CD GLU A 62 17.950 -2.454 5.441 1.00 0.00 C ATOM 990 OE1 GLU A 62 17.034 -2.706 6.250 1.00 0.00 O ATOM 991 OE2 GLU A 62 18.819 -1.579 5.640 1.00 0.00 O ATOM 0 H GLU A 62 14.747 -3.391 1.766 1.00 0.00 H new ATOM 0 HA GLU A 62 16.087 -1.348 3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 62 15.913 -3.642 4.279 1.00 0.00 H new ATOM 0 HB3 GLU A 62 16.676 -4.281 2.837 1.00 0.00 H new ATOM 0 HG2 GLU A 62 18.441 -4.230 4.352 1.00 0.00 H new ATOM 0 HG3 GLU A 62 18.680 -2.746 3.451 1.00 0.00 H new ATOM 998 N SER A 63 17.286 -2.665 0.606 1.00 0.00 N ATOM 999 CA SER A 63 18.234 -2.445 -0.481 1.00 0.00 C ATOM 1000 C SER A 63 17.552 -2.602 -1.836 1.00 0.00 C ATOM 1001 O SER A 63 16.363 -2.910 -1.913 1.00 0.00 O ATOM 1002 CB SER A 63 19.406 -3.422 -0.369 1.00 0.00 C ATOM 1003 OG SER A 63 19.966 -3.400 0.932 1.00 0.00 O ATOM 0 H SER A 63 16.697 -3.490 0.491 1.00 0.00 H new ATOM 0 HA SER A 63 18.612 -1.426 -0.401 1.00 0.00 H new ATOM 0 HB2 SER A 63 19.067 -4.431 -0.605 1.00 0.00 H new ATOM 0 HB3 SER A 63 20.170 -3.163 -1.102 1.00 0.00 H new ATOM 0 HG SER A 63 20.712 -4.034 0.978 1.00 0.00 H new ATOM 1009 N GLU A 64 18.315 -2.388 -2.904 1.00 0.00 N ATOM 1010 CA GLU A 64 17.785 -2.506 -4.257 1.00 0.00 C ATOM 1011 C GLU A 64 17.218 -3.902 -4.500 1.00 0.00 C ATOM 1012 O GLU A 64 16.047 -4.056 -4.847 1.00 0.00 O ATOM 1013 CB GLU A 64 18.877 -2.200 -5.285 1.00 0.00 C ATOM 1014 CG GLU A 64 18.342 -1.959 -6.687 1.00 0.00 C ATOM 1015 CD GLU A 64 19.431 -1.564 -7.666 1.00 0.00 C ATOM 1016 OE1 GLU A 64 20.224 -0.656 -7.337 1.00 0.00 O ATOM 1017 OE2 GLU A 64 19.491 -2.162 -8.760 1.00 0.00 O ATOM 0 H GLU A 64 19.301 -2.132 -2.858 1.00 0.00 H new ATOM 0 HA GLU A 64 16.978 -1.781 -4.368 1.00 0.00 H new ATOM 0 HB2 GLU A 64 19.433 -1.320 -4.961 1.00 0.00 H new ATOM 0 HB3 GLU A 64 19.582 -3.031 -5.312 1.00 0.00 H new ATOM 0 HG2 GLU A 64 17.848 -2.863 -7.044 1.00 0.00 H new ATOM 0 HG3 GLU A 64 17.586 -1.174 -6.654 1.00 0.00 H new ATOM 1024 N ASP A 65 18.058 -4.915 -4.316 1.00 0.00 N ATOM 1025 CA ASP A 65 17.642 -6.298 -4.515 1.00 0.00 C ATOM 1026 C ASP A 65 16.182 -6.489 -4.115 1.00 0.00 C ATOM 1027 O ASP A 65 15.401 -7.095 -4.850 1.00 0.00 O ATOM 1028 CB ASP A 65 18.532 -7.242 -3.705 1.00 0.00 C ATOM 1029 CG ASP A 65 19.773 -7.663 -4.468 1.00 0.00 C ATOM 1030 OD1 ASP A 65 19.687 -7.814 -5.704 1.00 0.00 O ATOM 1031 OD2 ASP A 65 20.831 -7.842 -3.828 1.00 0.00 O ATOM 0 H ASP A 65 19.031 -4.804 -4.029 1.00 0.00 H new ATOM 0 HA ASP A 65 17.744 -6.533 -5.574 1.00 0.00 H new ATOM 0 HB2 ASP A 65 18.828 -6.752 -2.778 1.00 0.00 H new ATOM 0 HB3 ASP A 65 17.961 -8.128 -3.429 1.00 0.00 H new ATOM 1036 N ASP A 66 15.821 -5.970 -2.947 1.00 0.00 N ATOM 1037 CA ASP A 66 14.455 -6.083 -2.450 1.00 0.00 C ATOM 1038 C ASP A 66 13.449 -5.710 -3.534 1.00 0.00 C ATOM 1039 O ASP A 66 12.485 -6.435 -3.779 1.00 0.00 O ATOM 1040 CB ASP A 66 14.259 -5.188 -1.225 1.00 0.00 C ATOM 1041 CG ASP A 66 15.112 -5.622 -0.049 1.00 0.00 C ATOM 1042 OD1 ASP A 66 15.448 -6.823 0.030 1.00 0.00 O ATOM 1043 OD2 ASP A 66 15.444 -4.761 0.792 1.00 0.00 O ATOM 0 H ASP A 66 16.455 -5.467 -2.327 1.00 0.00 H new ATOM 0 HA ASP A 66 14.284 -7.121 -2.163 1.00 0.00 H new ATOM 0 HB2 ASP A 66 14.504 -4.159 -1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 66 13.209 -5.201 -0.933 1.00 0.00 H new ATOM 1048 N VAL A 67 13.679 -4.571 -4.181 1.00 0.00 N ATOM 1049 CA VAL A 67 12.794 -4.101 -5.239 1.00 0.00 C ATOM 1050 C VAL A 67 12.617 -5.161 -6.320 1.00 0.00 C ATOM 1051 O VAL A 67 11.513 -5.658 -6.544 1.00 0.00 O ATOM 1052 CB VAL A 67 13.329 -2.809 -5.886 1.00 0.00 C ATOM 1053 CG1 VAL A 67 12.337 -2.272 -6.906 1.00 0.00 C ATOM 1054 CG2 VAL A 67 13.627 -1.765 -4.820 1.00 0.00 C ATOM 0 H VAL A 67 14.471 -3.957 -3.990 1.00 0.00 H new ATOM 0 HA VAL A 67 11.829 -3.895 -4.775 1.00 0.00 H new ATOM 0 HB VAL A 67 14.258 -3.041 -6.406 1.00 0.00 H new ATOM 0 HG11 VAL A 67 12.732 -1.359 -7.352 1.00 0.00 H new ATOM 0 HG12 VAL A 67 12.177 -3.017 -7.685 1.00 0.00 H new ATOM 0 HG13 VAL A 67 11.390 -2.054 -6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 67 14.004 -0.859 -5.294 1.00 0.00 H new ATOM 0 HG22 VAL A 67 12.714 -1.535 -4.271 1.00 0.00 H new ATOM 0 HG23 VAL A 67 14.377 -2.153 -4.130 1.00 0.00 H new ATOM 1064 N LYS A 68 13.712 -5.504 -6.989 1.00 0.00 N ATOM 1065 CA LYS A 68 13.681 -6.507 -8.047 1.00 0.00 C ATOM 1066 C LYS A 68 12.856 -7.719 -7.623 1.00 0.00 C ATOM 1067 O LYS A 68 12.052 -8.237 -8.399 1.00 0.00 O ATOM 1068 CB LYS A 68 15.103 -6.945 -8.405 1.00 0.00 C ATOM 1069 CG LYS A 68 16.013 -5.794 -8.796 1.00 0.00 C ATOM 1070 CD LYS A 68 17.449 -6.257 -8.982 1.00 0.00 C ATOM 1071 CE LYS A 68 18.439 -5.152 -8.646 1.00 0.00 C ATOM 1072 NZ LYS A 68 19.837 -5.660 -8.586 1.00 0.00 N ATOM 0 H LYS A 68 14.633 -5.102 -6.817 1.00 0.00 H new ATOM 0 HA LYS A 68 13.214 -6.060 -8.924 1.00 0.00 H new ATOM 0 HB2 LYS A 68 15.538 -7.468 -7.554 1.00 0.00 H new ATOM 0 HB3 LYS A 68 15.058 -7.658 -9.228 1.00 0.00 H new ATOM 0 HG2 LYS A 68 15.653 -5.342 -9.720 1.00 0.00 H new ATOM 0 HG3 LYS A 68 15.975 -5.022 -8.028 1.00 0.00 H new ATOM 0 HD2 LYS A 68 17.639 -7.122 -8.347 1.00 0.00 H new ATOM 0 HD3 LYS A 68 17.598 -6.579 -10.013 1.00 0.00 H new ATOM 0 HE2 LYS A 68 18.371 -4.363 -9.395 1.00 0.00 H new ATOM 0 HE3 LYS A 68 18.173 -4.705 -7.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 20.481 -4.877 -8.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 19.908 -6.395 -7.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 20.100 -6.063 -9.508 1.00 0.00 H new ATOM 1086 N LEU A 69 13.059 -8.164 -6.389 1.00 0.00 N ATOM 1087 CA LEU A 69 12.333 -9.314 -5.861 1.00 0.00 C ATOM 1088 C LEU A 69 10.841 -9.015 -5.756 1.00 0.00 C ATOM 1089 O LEU A 69 10.008 -9.782 -6.237 1.00 0.00 O ATOM 1090 CB LEU A 69 12.884 -9.705 -4.488 1.00 0.00 C ATOM 1091 CG LEU A 69 14.378 -10.024 -4.431 1.00 0.00 C ATOM 1092 CD1 LEU A 69 14.863 -10.052 -2.990 1.00 0.00 C ATOM 1093 CD2 LEU A 69 14.667 -11.351 -5.118 1.00 0.00 C ATOM 0 H LEU A 69 13.720 -7.746 -5.734 1.00 0.00 H new ATOM 0 HA LEU A 69 12.471 -10.146 -6.551 1.00 0.00 H new ATOM 0 HB2 LEU A 69 12.680 -8.892 -3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 69 12.333 -10.576 -4.132 1.00 0.00 H new ATOM 0 HG LEU A 69 14.918 -9.239 -4.960 1.00 0.00 H new ATOM 0 HD11 LEU A 69 15.929 -10.281 -2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.691 -9.079 -2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.317 -10.816 -2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 69 15.735 -11.562 -5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 69 14.116 -12.147 -4.618 1.00 0.00 H new ATOM 0 HD23 LEU A 69 14.357 -11.296 -6.161 1.00 0.00 H new ATOM 1105 N ALA A 70 10.511 -7.892 -5.126 1.00 0.00 N ATOM 1106 CA ALA A 70 9.120 -7.489 -4.962 1.00 0.00 C ATOM 1107 C ALA A 70 8.359 -7.594 -6.279 1.00 0.00 C ATOM 1108 O ALA A 70 7.254 -8.137 -6.328 1.00 0.00 O ATOM 1109 CB ALA A 70 9.043 -6.070 -4.417 1.00 0.00 C ATOM 0 H ALA A 70 11.188 -7.246 -4.721 1.00 0.00 H new ATOM 0 HA ALA A 70 8.653 -8.167 -4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 70 7.998 -5.782 -4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.543 -6.024 -3.450 1.00 0.00 H new ATOM 0 HB3 ALA A 70 9.532 -5.387 -5.111 1.00 0.00 H new ATOM 1115 N LEU A 71 8.955 -7.071 -7.345 1.00 0.00 N ATOM 1116 CA LEU A 71 8.333 -7.106 -8.664 1.00 0.00 C ATOM 1117 C LEU A 71 8.005 -8.538 -9.074 1.00 0.00 C ATOM 1118 O LEU A 71 7.111 -8.773 -9.887 1.00 0.00 O ATOM 1119 CB LEU A 71 9.256 -6.465 -9.702 1.00 0.00 C ATOM 1120 CG LEU A 71 9.518 -4.968 -9.533 1.00 0.00 C ATOM 1121 CD1 LEU A 71 10.639 -4.515 -10.456 1.00 0.00 C ATOM 1122 CD2 LEU A 71 8.250 -4.171 -9.801 1.00 0.00 C ATOM 0 H LEU A 71 9.868 -6.618 -7.322 1.00 0.00 H new ATOM 0 HA LEU A 71 7.403 -6.540 -8.615 1.00 0.00 H new ATOM 0 HB2 LEU A 71 10.213 -6.986 -9.679 1.00 0.00 H new ATOM 0 HB3 LEU A 71 8.828 -6.629 -10.691 1.00 0.00 H new ATOM 0 HG LEU A 71 9.827 -4.787 -8.503 1.00 0.00 H new ATOM 0 HD11 LEU A 71 10.811 -3.447 -10.322 1.00 0.00 H new ATOM 0 HD12 LEU A 71 11.551 -5.063 -10.217 1.00 0.00 H new ATOM 0 HD13 LEU A 71 10.359 -4.710 -11.491 1.00 0.00 H new ATOM 0 HD21 LEU A 71 8.455 -3.108 -9.676 1.00 0.00 H new ATOM 0 HD22 LEU A 71 7.911 -4.358 -10.820 1.00 0.00 H new ATOM 0 HD23 LEU A 71 7.474 -4.476 -9.099 1.00 0.00 H new ATOM 1134 N LYS A 72 8.733 -9.492 -8.504 1.00 0.00 N ATOM 1135 CA LYS A 72 8.518 -10.902 -8.806 1.00 0.00 C ATOM 1136 C LYS A 72 7.214 -11.398 -8.191 1.00 0.00 C ATOM 1137 O LYS A 72 6.669 -12.421 -8.606 1.00 0.00 O ATOM 1138 CB LYS A 72 9.690 -11.740 -8.289 1.00 0.00 C ATOM 1139 CG LYS A 72 11.046 -11.245 -8.760 1.00 0.00 C ATOM 1140 CD LYS A 72 12.156 -12.208 -8.375 1.00 0.00 C ATOM 1141 CE LYS A 72 13.529 -11.632 -8.688 1.00 0.00 C ATOM 1142 NZ LYS A 72 13.812 -11.639 -10.150 1.00 0.00 N ATOM 0 H LYS A 72 9.478 -9.314 -7.830 1.00 0.00 H new ATOM 0 HA LYS A 72 8.452 -11.010 -9.889 1.00 0.00 H new ATOM 0 HB2 LYS A 72 9.672 -11.742 -7.199 1.00 0.00 H new ATOM 0 HB3 LYS A 72 9.557 -12.773 -8.612 1.00 0.00 H new ATOM 0 HG2 LYS A 72 11.032 -11.119 -9.843 1.00 0.00 H new ATOM 0 HG3 LYS A 72 11.247 -10.265 -8.327 1.00 0.00 H new ATOM 0 HD2 LYS A 72 12.090 -12.434 -7.311 1.00 0.00 H new ATOM 0 HD3 LYS A 72 12.025 -13.149 -8.910 1.00 0.00 H new ATOM 0 HE2 LYS A 72 13.589 -10.611 -8.311 1.00 0.00 H new ATOM 0 HE3 LYS A 72 14.293 -12.210 -8.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 14.756 -11.239 -10.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 13.780 -12.616 -10.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 13.098 -11.067 -10.645 1.00 0.00 H new ATOM 1156 N LYS A 73 6.717 -10.667 -7.199 1.00 0.00 N ATOM 1157 CA LYS A 73 5.475 -11.030 -6.527 1.00 0.00 C ATOM 1158 C LYS A 73 4.267 -10.502 -7.295 1.00 0.00 C ATOM 1159 O LYS A 73 3.160 -10.437 -6.760 1.00 0.00 O ATOM 1160 CB LYS A 73 5.465 -10.482 -5.099 1.00 0.00 C ATOM 1161 CG LYS A 73 6.789 -10.647 -4.374 1.00 0.00 C ATOM 1162 CD LYS A 73 7.071 -12.105 -4.052 1.00 0.00 C ATOM 1163 CE LYS A 73 6.337 -12.550 -2.796 1.00 0.00 C ATOM 1164 NZ LYS A 73 6.270 -14.034 -2.690 1.00 0.00 N ATOM 0 H LYS A 73 7.156 -9.818 -6.842 1.00 0.00 H new ATOM 0 HA LYS A 73 5.414 -12.118 -6.492 1.00 0.00 H new ATOM 0 HB2 LYS A 73 5.205 -9.424 -5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 73 4.684 -10.987 -4.531 1.00 0.00 H new ATOM 0 HG2 LYS A 73 7.594 -10.247 -4.990 1.00 0.00 H new ATOM 0 HG3 LYS A 73 6.775 -10.066 -3.452 1.00 0.00 H new ATOM 0 HD2 LYS A 73 6.768 -12.730 -4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 73 8.143 -12.249 -3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 73 6.841 -12.145 -1.918 1.00 0.00 H new ATOM 0 HE3 LYS A 73 5.327 -12.140 -2.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 5.597 -14.299 -1.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 5.954 -14.433 -3.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 7.212 -14.408 -2.456 1.00 0.00 H new ATOM 1178 N ASP A 74 4.487 -10.128 -8.550 1.00 0.00 N ATOM 1179 CA ASP A 74 3.415 -9.609 -9.392 1.00 0.00 C ATOM 1180 C ASP A 74 2.378 -10.689 -9.680 1.00 0.00 C ATOM 1181 O ASP A 74 2.670 -11.882 -9.594 1.00 0.00 O ATOM 1182 CB ASP A 74 3.985 -9.068 -10.704 1.00 0.00 C ATOM 1183 CG ASP A 74 3.008 -9.196 -11.856 1.00 0.00 C ATOM 1184 OD1 ASP A 74 2.100 -8.344 -11.961 1.00 0.00 O ATOM 1185 OD2 ASP A 74 3.149 -10.147 -12.652 1.00 0.00 O ATOM 0 H ASP A 74 5.398 -10.174 -9.007 1.00 0.00 H new ATOM 0 HA ASP A 74 2.926 -8.796 -8.855 1.00 0.00 H new ATOM 0 HB2 ASP A 74 4.255 -8.020 -10.575 1.00 0.00 H new ATOM 0 HB3 ASP A 74 4.902 -9.605 -10.947 1.00 0.00 H new ATOM 1190 N ARG A 75 1.166 -10.263 -10.022 1.00 0.00 N ATOM 1191 CA ARG A 75 0.085 -11.195 -10.321 1.00 0.00 C ATOM 1192 C ARG A 75 0.057 -12.337 -9.309 1.00 0.00 C ATOM 1193 O ARG A 75 -0.355 -13.452 -9.630 1.00 0.00 O ATOM 1194 CB ARG A 75 0.243 -11.756 -11.735 1.00 0.00 C ATOM 1195 CG ARG A 75 -0.431 -10.911 -12.804 1.00 0.00 C ATOM 1196 CD ARG A 75 0.128 -11.211 -14.186 1.00 0.00 C ATOM 1197 NE ARG A 75 -0.391 -10.294 -15.198 1.00 0.00 N ATOM 1198 CZ ARG A 75 -0.019 -9.023 -15.297 1.00 0.00 C ATOM 1199 NH1 ARG A 75 0.870 -8.521 -14.451 1.00 0.00 N ATOM 1200 NH2 ARG A 75 -0.536 -8.251 -16.245 1.00 0.00 N ATOM 0 H ARG A 75 0.908 -9.279 -10.099 1.00 0.00 H new ATOM 0 HA ARG A 75 -0.858 -10.652 -10.257 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.305 -11.841 -11.967 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -0.171 -12.764 -11.765 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -1.504 -11.100 -12.796 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -0.292 -9.854 -12.576 1.00 0.00 H new ATOM 0 HD2 ARG A 75 1.216 -11.144 -14.159 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -0.121 -12.235 -14.463 1.00 0.00 H new ATOM 0 HE ARG A 75 -1.076 -10.649 -15.865 1.00 0.00 H new ATOM 0 HH11 ARG A 75 1.270 -9.111 -13.722 1.00 0.00 H new ATOM 0 HH12 ARG A 75 1.154 -7.544 -14.529 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -1.220 -8.634 -16.898 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -0.250 -7.275 -16.320 1.00 0.00 H new ATOM 1214 N GLU A 76 0.497 -12.051 -8.088 1.00 0.00 N ATOM 1215 CA GLU A 76 0.523 -13.055 -7.031 1.00 0.00 C ATOM 1216 C GLU A 76 -0.866 -13.246 -6.428 1.00 0.00 C ATOM 1217 O GLU A 76 -1.827 -12.594 -6.837 1.00 0.00 O ATOM 1218 CB GLU A 76 1.515 -12.651 -5.938 1.00 0.00 C ATOM 1219 CG GLU A 76 2.937 -13.115 -6.205 1.00 0.00 C ATOM 1220 CD GLU A 76 3.081 -14.623 -6.135 1.00 0.00 C ATOM 1221 OE1 GLU A 76 2.982 -15.178 -5.021 1.00 0.00 O ATOM 1222 OE2 GLU A 76 3.293 -15.248 -7.195 1.00 0.00 O ATOM 0 H GLU A 76 0.840 -11.133 -7.806 1.00 0.00 H new ATOM 0 HA GLU A 76 0.842 -14.000 -7.470 1.00 0.00 H new ATOM 0 HB2 GLU A 76 1.509 -11.566 -5.837 1.00 0.00 H new ATOM 0 HB3 GLU A 76 1.180 -13.062 -4.985 1.00 0.00 H new ATOM 0 HG2 GLU A 76 3.249 -12.769 -7.190 1.00 0.00 H new ATOM 0 HG3 GLU A 76 3.608 -12.656 -5.479 1.00 0.00 H new ATOM 1229 N SER A 77 -0.963 -14.144 -5.454 1.00 0.00 N ATOM 1230 CA SER A 77 -2.234 -14.425 -4.797 1.00 0.00 C ATOM 1231 C SER A 77 -2.086 -14.367 -3.279 1.00 0.00 C ATOM 1232 O SER A 77 -1.440 -15.222 -2.675 1.00 0.00 O ATOM 1233 CB SER A 77 -2.757 -15.800 -5.217 1.00 0.00 C ATOM 1234 OG SER A 77 -1.819 -16.818 -4.911 1.00 0.00 O ATOM 0 H SER A 77 -0.177 -14.690 -5.102 1.00 0.00 H new ATOM 0 HA SER A 77 -2.950 -13.662 -5.105 1.00 0.00 H new ATOM 0 HB2 SER A 77 -3.699 -16.005 -4.709 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.965 -15.802 -6.287 1.00 0.00 H new ATOM 0 HG SER A 77 -1.292 -16.553 -4.128 1.00 0.00 H new ATOM 1240 N MET A 78 -2.689 -13.351 -2.671 1.00 0.00 N ATOM 1241 CA MET A 78 -2.625 -13.181 -1.224 1.00 0.00 C ATOM 1242 C MET A 78 -3.944 -13.584 -0.571 1.00 0.00 C ATOM 1243 O MET A 78 -4.955 -12.899 -0.717 1.00 0.00 O ATOM 1244 CB MET A 78 -2.292 -11.729 -0.874 1.00 0.00 C ATOM 1245 CG MET A 78 -2.351 -11.435 0.616 1.00 0.00 C ATOM 1246 SD MET A 78 -2.503 -9.674 0.971 1.00 0.00 S ATOM 1247 CE MET A 78 -0.825 -9.122 0.674 1.00 0.00 C ATOM 0 H MET A 78 -3.227 -12.634 -3.157 1.00 0.00 H new ATOM 0 HA MET A 78 -1.837 -13.829 -0.841 1.00 0.00 H new ATOM 0 HB2 MET A 78 -1.294 -11.495 -1.243 1.00 0.00 H new ATOM 0 HB3 MET A 78 -2.987 -11.070 -1.394 1.00 0.00 H new ATOM 0 HG2 MET A 78 -3.198 -11.964 1.054 1.00 0.00 H new ATOM 0 HG3 MET A 78 -1.451 -11.822 1.095 1.00 0.00 H new ATOM 0 HE1 MET A 78 -0.587 -8.301 1.350 1.00 0.00 H new ATOM 0 HE2 MET A 78 -0.134 -9.947 0.848 1.00 0.00 H new ATOM 0 HE3 MET A 78 -0.731 -8.781 -0.357 1.00 0.00 H new ATOM 1257 N GLY A 79 -3.925 -14.702 0.150 1.00 0.00 N ATOM 1258 CA GLY A 79 -5.125 -15.176 0.814 1.00 0.00 C ATOM 1259 C GLY A 79 -6.177 -15.658 -0.165 1.00 0.00 C ATOM 1260 O GLY A 79 -6.050 -16.737 -0.744 1.00 0.00 O ATOM 0 H GLY A 79 -3.100 -15.287 0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -4.864 -15.989 1.492 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -5.541 -14.373 1.423 1.00 0.00 H new ATOM 1264 N HIS A 80 -7.221 -14.856 -0.351 1.00 0.00 N ATOM 1265 CA HIS A 80 -8.302 -15.207 -1.266 1.00 0.00 C ATOM 1266 C HIS A 80 -8.442 -14.160 -2.367 1.00 0.00 C ATOM 1267 O HIS A 80 -9.478 -14.076 -3.028 1.00 0.00 O ATOM 1268 CB HIS A 80 -9.620 -15.343 -0.504 1.00 0.00 C ATOM 1269 CG HIS A 80 -9.889 -14.208 0.435 1.00 0.00 C ATOM 1270 ND1 HIS A 80 -10.681 -13.129 0.105 1.00 0.00 N ATOM 1271 CD2 HIS A 80 -9.467 -13.989 1.703 1.00 0.00 C ATOM 1272 CE1 HIS A 80 -10.733 -12.294 1.128 1.00 0.00 C ATOM 1273 NE2 HIS A 80 -10.005 -12.793 2.110 1.00 0.00 N ATOM 0 H HIS A 80 -7.341 -13.959 0.119 1.00 0.00 H new ATOM 0 HA HIS A 80 -8.058 -16.164 -1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -10.439 -15.413 -1.220 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -9.609 -16.276 0.060 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -8.827 -14.635 2.286 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -11.278 -11.362 1.156 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -9.865 -12.360 3.023 1.00 0.00 H new ATOM 1282 N ARG A 81 -7.395 -13.365 -2.558 1.00 0.00 N ATOM 1283 CA ARG A 81 -7.403 -12.322 -3.577 1.00 0.00 C ATOM 1284 C ARG A 81 -6.058 -12.254 -4.295 1.00 0.00 C ATOM 1285 O ARG A 81 -5.094 -12.905 -3.893 1.00 0.00 O ATOM 1286 CB ARG A 81 -7.727 -10.966 -2.948 1.00 0.00 C ATOM 1287 CG ARG A 81 -9.163 -10.845 -2.467 1.00 0.00 C ATOM 1288 CD ARG A 81 -9.631 -9.398 -2.469 1.00 0.00 C ATOM 1289 NE ARG A 81 -11.083 -9.292 -2.588 1.00 0.00 N ATOM 1290 CZ ARG A 81 -11.707 -8.204 -3.023 1.00 0.00 C ATOM 1291 NH1 ARG A 81 -11.010 -7.134 -3.380 1.00 0.00 N ATOM 1292 NH2 ARG A 81 -13.032 -8.184 -3.103 1.00 0.00 N ATOM 0 H ARG A 81 -6.530 -13.423 -2.021 1.00 0.00 H new ATOM 0 HA ARG A 81 -8.174 -12.568 -4.307 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -7.055 -10.796 -2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -7.530 -10.180 -3.677 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -9.814 -11.440 -3.108 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -9.246 -11.254 -1.460 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -9.306 -8.911 -1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -9.160 -8.866 -3.295 1.00 0.00 H new ATOM 0 HE ARG A 81 -11.649 -10.098 -2.322 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.992 -7.146 -3.321 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -11.492 -6.299 -3.714 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -13.572 -9.005 -2.830 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -13.510 -7.347 -3.437 1.00 0.00 H new ATOM 1306 N TYR A 82 -6.002 -11.462 -5.361 1.00 0.00 N ATOM 1307 CA TYR A 82 -4.777 -11.311 -6.137 1.00 0.00 C ATOM 1308 C TYR A 82 -4.064 -10.010 -5.781 1.00 0.00 C ATOM 1309 O TYR A 82 -4.698 -9.027 -5.397 1.00 0.00 O ATOM 1310 CB TYR A 82 -5.091 -11.341 -7.634 1.00 0.00 C ATOM 1311 CG TYR A 82 -5.021 -12.724 -8.240 1.00 0.00 C ATOM 1312 CD1 TYR A 82 -5.980 -13.684 -7.941 1.00 0.00 C ATOM 1313 CD2 TYR A 82 -3.996 -13.071 -9.112 1.00 0.00 C ATOM 1314 CE1 TYR A 82 -5.920 -14.949 -8.492 1.00 0.00 C ATOM 1315 CE2 TYR A 82 -3.929 -14.334 -9.668 1.00 0.00 C ATOM 1316 CZ TYR A 82 -4.893 -15.269 -9.355 1.00 0.00 C ATOM 1317 OH TYR A 82 -4.830 -16.529 -9.907 1.00 0.00 O ATOM 0 H TYR A 82 -6.791 -10.915 -5.707 1.00 0.00 H new ATOM 0 HA TYR A 82 -4.117 -12.144 -5.894 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -6.089 -10.933 -7.796 1.00 0.00 H new ATOM 0 HB3 TYR A 82 -4.391 -10.689 -8.157 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -6.786 -13.437 -7.266 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -3.239 -12.341 -9.359 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -6.673 -15.684 -8.248 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -3.126 -14.588 -10.344 1.00 0.00 H new ATOM 0 HH TYR A 82 -4.047 -16.591 -10.493 1.00 0.00 H new ATOM 1327 N ILE A 83 -2.742 -10.014 -5.912 1.00 0.00 N ATOM 1328 CA ILE A 83 -1.941 -8.835 -5.606 1.00 0.00 C ATOM 1329 C ILE A 83 -1.058 -8.448 -6.787 1.00 0.00 C ATOM 1330 O ILE A 83 -0.478 -9.309 -7.448 1.00 0.00 O ATOM 1331 CB ILE A 83 -1.054 -9.062 -4.368 1.00 0.00 C ATOM 1332 CG1 ILE A 83 -1.868 -9.698 -3.239 1.00 0.00 C ATOM 1333 CG2 ILE A 83 -0.438 -7.749 -3.909 1.00 0.00 C ATOM 1334 CD1 ILE A 83 -3.084 -8.890 -2.843 1.00 0.00 C ATOM 0 H ILE A 83 -2.203 -10.820 -6.228 1.00 0.00 H new ATOM 0 HA ILE A 83 -2.640 -8.025 -5.398 1.00 0.00 H new ATOM 0 HB ILE A 83 -0.248 -9.744 -4.638 1.00 0.00 H new ATOM 0 HG12 ILE A 83 -2.188 -10.693 -3.548 1.00 0.00 H new ATOM 0 HG13 ILE A 83 -1.227 -9.826 -2.367 1.00 0.00 H new ATOM 0 HG21 ILE A 83 0.186 -7.926 -3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 83 0.172 -7.333 -4.711 1.00 0.00 H new ATOM 0 HG23 ILE A 83 -1.230 -7.045 -3.654 1.00 0.00 H new ATOM 0 HD11 ILE A 83 -3.613 -9.400 -2.038 1.00 0.00 H new ATOM 0 HD12 ILE A 83 -2.770 -7.903 -2.503 1.00 0.00 H new ATOM 0 HD13 ILE A 83 -3.746 -8.784 -3.702 1.00 0.00 H new ATOM 1346 N GLU A 84 -0.959 -7.148 -7.045 1.00 0.00 N ATOM 1347 CA GLU A 84 -0.144 -6.648 -8.147 1.00 0.00 C ATOM 1348 C GLU A 84 0.944 -5.709 -7.636 1.00 0.00 C ATOM 1349 O GLU A 84 0.656 -4.686 -7.013 1.00 0.00 O ATOM 1350 CB GLU A 84 -1.020 -5.923 -9.170 1.00 0.00 C ATOM 1351 CG GLU A 84 -2.026 -6.829 -9.861 1.00 0.00 C ATOM 1352 CD GLU A 84 -3.016 -6.058 -10.713 1.00 0.00 C ATOM 1353 OE1 GLU A 84 -2.674 -4.941 -11.155 1.00 0.00 O ATOM 1354 OE2 GLU A 84 -4.132 -6.571 -10.936 1.00 0.00 O ATOM 0 H GLU A 84 -1.432 -6.422 -6.507 1.00 0.00 H new ATOM 0 HA GLU A 84 0.334 -7.501 -8.629 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -1.555 -5.115 -8.670 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -0.380 -5.464 -9.923 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -1.494 -7.545 -10.487 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -2.568 -7.403 -9.110 1.00 0.00 H new ATOM 1361 N VAL A 85 2.197 -6.063 -7.903 1.00 0.00 N ATOM 1362 CA VAL A 85 3.330 -5.253 -7.471 1.00 0.00 C ATOM 1363 C VAL A 85 3.650 -4.168 -8.494 1.00 0.00 C ATOM 1364 O VAL A 85 3.530 -4.382 -9.700 1.00 0.00 O ATOM 1365 CB VAL A 85 4.585 -6.117 -7.245 1.00 0.00 C ATOM 1366 CG1 VAL A 85 5.734 -5.264 -6.730 1.00 0.00 C ATOM 1367 CG2 VAL A 85 4.281 -7.255 -6.282 1.00 0.00 C ATOM 0 H VAL A 85 2.453 -6.906 -8.417 1.00 0.00 H new ATOM 0 HA VAL A 85 3.045 -4.787 -6.528 1.00 0.00 H new ATOM 0 HB VAL A 85 4.885 -6.550 -8.200 1.00 0.00 H new ATOM 0 HG11 VAL A 85 6.612 -5.891 -6.576 1.00 0.00 H new ATOM 0 HG12 VAL A 85 5.966 -4.488 -7.459 1.00 0.00 H new ATOM 0 HG13 VAL A 85 5.449 -4.801 -5.785 1.00 0.00 H new ATOM 0 HG21 VAL A 85 5.178 -7.856 -6.134 1.00 0.00 H new ATOM 0 HG22 VAL A 85 3.956 -6.845 -5.326 1.00 0.00 H new ATOM 0 HG23 VAL A 85 3.490 -7.881 -6.696 1.00 0.00 H new ATOM 1377 N PHE A 86 4.060 -3.003 -8.003 1.00 0.00 N ATOM 1378 CA PHE A 86 4.398 -1.883 -8.874 1.00 0.00 C ATOM 1379 C PHE A 86 5.659 -1.176 -8.386 1.00 0.00 C ATOM 1380 O PHE A 86 5.748 -0.771 -7.227 1.00 0.00 O ATOM 1381 CB PHE A 86 3.235 -0.890 -8.939 1.00 0.00 C ATOM 1382 CG PHE A 86 2.064 -1.391 -9.734 1.00 0.00 C ATOM 1383 CD1 PHE A 86 2.221 -1.780 -11.054 1.00 0.00 C ATOM 1384 CD2 PHE A 86 0.804 -1.471 -9.161 1.00 0.00 C ATOM 1385 CE1 PHE A 86 1.145 -2.241 -11.789 1.00 0.00 C ATOM 1386 CE2 PHE A 86 -0.275 -1.932 -9.891 1.00 0.00 C ATOM 1387 CZ PHE A 86 -0.105 -2.316 -11.206 1.00 0.00 C ATOM 0 H PHE A 86 4.166 -2.810 -7.007 1.00 0.00 H new ATOM 0 HA PHE A 86 4.587 -2.276 -9.873 1.00 0.00 H new ATOM 0 HB2 PHE A 86 2.905 -0.662 -7.925 1.00 0.00 H new ATOM 0 HB3 PHE A 86 3.589 0.044 -9.377 1.00 0.00 H new ATOM 0 HD1 PHE A 86 3.196 -1.722 -11.515 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.664 -1.170 -8.133 1.00 0.00 H new ATOM 0 HE1 PHE A 86 1.281 -2.542 -12.817 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -1.251 -1.992 -9.433 1.00 0.00 H new ATOM 0 HZ PHE A 86 -0.948 -2.674 -11.778 1.00 0.00 H new ATOM 1397 N LYS A 87 6.632 -1.031 -9.279 1.00 0.00 N ATOM 1398 CA LYS A 87 7.889 -0.373 -8.942 1.00 0.00 C ATOM 1399 C LYS A 87 7.681 1.125 -8.740 1.00 0.00 C ATOM 1400 O LYS A 87 7.261 1.832 -9.656 1.00 0.00 O ATOM 1401 CB LYS A 87 8.925 -0.611 -10.042 1.00 0.00 C ATOM 1402 CG LYS A 87 10.359 -0.595 -9.542 1.00 0.00 C ATOM 1403 CD LYS A 87 10.908 0.820 -9.471 1.00 0.00 C ATOM 1404 CE LYS A 87 12.409 0.824 -9.227 1.00 0.00 C ATOM 1405 NZ LYS A 87 12.986 2.192 -9.336 1.00 0.00 N ATOM 0 H LYS A 87 6.574 -1.361 -10.243 1.00 0.00 H new ATOM 0 HA LYS A 87 8.255 -0.801 -8.009 1.00 0.00 H new ATOM 0 HB2 LYS A 87 8.725 -1.572 -10.516 1.00 0.00 H new ATOM 0 HB3 LYS A 87 8.809 0.153 -10.810 1.00 0.00 H new ATOM 0 HG2 LYS A 87 10.406 -1.055 -8.555 1.00 0.00 H new ATOM 0 HG3 LYS A 87 10.983 -1.196 -10.204 1.00 0.00 H new ATOM 0 HD2 LYS A 87 10.688 1.344 -10.401 1.00 0.00 H new ATOM 0 HD3 LYS A 87 10.407 1.366 -8.672 1.00 0.00 H new ATOM 0 HE2 LYS A 87 12.617 0.420 -8.236 1.00 0.00 H new ATOM 0 HE3 LYS A 87 12.896 0.166 -9.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 14.011 2.151 -9.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 12.811 2.568 -10.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 12.540 2.814 -8.632 1.00 0.00 H new ATOM 1419 N SER A 88 7.980 1.602 -7.536 1.00 0.00 N ATOM 1420 CA SER A 88 7.824 3.016 -7.214 1.00 0.00 C ATOM 1421 C SER A 88 8.948 3.492 -6.299 1.00 0.00 C ATOM 1422 O SER A 88 9.635 2.687 -5.669 1.00 0.00 O ATOM 1423 CB SER A 88 6.469 3.262 -6.547 1.00 0.00 C ATOM 1424 OG SER A 88 6.008 4.578 -6.801 1.00 0.00 O ATOM 0 H SER A 88 8.331 1.031 -6.768 1.00 0.00 H new ATOM 0 HA SER A 88 7.872 3.583 -8.144 1.00 0.00 H new ATOM 0 HB2 SER A 88 5.741 2.540 -6.918 1.00 0.00 H new ATOM 0 HB3 SER A 88 6.555 3.104 -5.472 1.00 0.00 H new ATOM 0 HG SER A 88 6.143 4.795 -7.747 1.00 0.00 H new ATOM 1430 N HIS A 89 9.130 4.807 -6.230 1.00 0.00 N ATOM 1431 CA HIS A 89 10.171 5.392 -5.392 1.00 0.00 C ATOM 1432 C HIS A 89 9.587 5.901 -4.077 1.00 0.00 C ATOM 1433 O HIS A 89 8.403 5.709 -3.797 1.00 0.00 O ATOM 1434 CB HIS A 89 10.867 6.535 -6.130 1.00 0.00 C ATOM 1435 CG HIS A 89 9.936 7.374 -6.951 1.00 0.00 C ATOM 1436 ND1 HIS A 89 9.245 7.085 -8.078 1.00 0.00 N flip ATOM 1437 CD2 HIS A 89 9.628 8.682 -6.639 1.00 0.00 C flip ATOM 1438 CE1 HIS A 89 8.539 8.211 -8.422 1.00 0.00 C flip ATOM 1439 NE2 HIS A 89 8.787 9.160 -7.538 1.00 0.00 N flip ATOM 0 H HIS A 89 8.570 5.487 -6.744 1.00 0.00 H new ATOM 0 HA HIS A 89 10.902 4.615 -5.169 1.00 0.00 H new ATOM 0 HB2 HIS A 89 11.371 7.172 -5.403 1.00 0.00 H new ATOM 0 HB3 HIS A 89 11.638 6.121 -6.780 1.00 0.00 H new ATOM 0 HD2 HIS A 89 10.014 9.229 -5.792 1.00 0.00 H new ATOM 0 HE1 HIS A 89 7.886 8.305 -9.277 1.00 0.00 H new ATOM 0 HE2 HIS A 89 8.396 10.102 -7.548 1.00 0.00 H new ATOM 1448 N ARG A 90 10.424 6.549 -3.275 1.00 0.00 N ATOM 1449 CA ARG A 90 9.992 7.083 -1.989 1.00 0.00 C ATOM 1450 C ARG A 90 9.303 8.434 -2.166 1.00 0.00 C ATOM 1451 O ARG A 90 8.186 8.640 -1.691 1.00 0.00 O ATOM 1452 CB ARG A 90 11.186 7.228 -1.045 1.00 0.00 C ATOM 1453 CG ARG A 90 10.939 8.186 0.108 1.00 0.00 C ATOM 1454 CD ARG A 90 9.996 7.585 1.140 1.00 0.00 C ATOM 1455 NE ARG A 90 9.744 8.500 2.250 1.00 0.00 N ATOM 1456 CZ ARG A 90 10.554 8.628 3.295 1.00 0.00 C ATOM 1457 NH1 ARG A 90 11.662 7.903 3.372 1.00 0.00 N ATOM 1458 NH2 ARG A 90 10.257 9.482 4.266 1.00 0.00 N ATOM 0 H ARG A 90 11.406 6.717 -3.493 1.00 0.00 H new ATOM 0 HA ARG A 90 9.278 6.383 -1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 90 11.441 6.248 -0.643 1.00 0.00 H new ATOM 0 HB3 ARG A 90 12.049 7.574 -1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 90 11.887 8.438 0.583 1.00 0.00 H new ATOM 0 HG3 ARG A 90 10.517 9.116 -0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 90 9.051 7.327 0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 90 10.422 6.658 1.524 1.00 0.00 H new ATOM 0 HE ARG A 90 8.900 9.072 2.221 1.00 0.00 H new ATOM 0 HH11 ARG A 90 11.894 7.245 2.628 1.00 0.00 H new ATOM 0 HH12 ARG A 90 12.282 8.003 4.176 1.00 0.00 H new ATOM 0 HH21 ARG A 90 9.406 10.041 4.211 1.00 0.00 H new ATOM 0 HH22 ARG A 90 10.880 9.579 5.068 1.00 0.00 H new ATOM 1472 N THR A 91 9.978 9.351 -2.852 1.00 0.00 N ATOM 1473 CA THR A 91 9.432 10.682 -3.089 1.00 0.00 C ATOM 1474 C THR A 91 7.974 10.608 -3.526 1.00 0.00 C ATOM 1475 O THR A 91 7.167 11.468 -3.173 1.00 0.00 O ATOM 1476 CB THR A 91 10.240 11.436 -4.162 1.00 0.00 C ATOM 1477 OG1 THR A 91 11.615 11.518 -3.773 1.00 0.00 O ATOM 1478 CG2 THR A 91 9.683 12.836 -4.374 1.00 0.00 C ATOM 0 H THR A 91 10.903 9.197 -3.253 1.00 0.00 H new ATOM 0 HA THR A 91 9.498 11.224 -2.146 1.00 0.00 H new ATOM 0 HB THR A 91 10.161 10.885 -5.099 1.00 0.00 H new ATOM 0 HG1 THR A 91 12.122 11.997 -4.461 1.00 0.00 H new ATOM 0 HG21 THR A 91 10.269 13.349 -5.136 1.00 0.00 H new ATOM 0 HG22 THR A 91 8.645 12.769 -4.699 1.00 0.00 H new ATOM 0 HG23 THR A 91 9.735 13.394 -3.439 1.00 0.00 H new ATOM 1486 N GLU A 92 7.642 9.576 -4.295 1.00 0.00 N ATOM 1487 CA GLU A 92 6.279 9.391 -4.779 1.00 0.00 C ATOM 1488 C GLU A 92 5.351 8.969 -3.644 1.00 0.00 C ATOM 1489 O GLU A 92 4.404 9.679 -3.305 1.00 0.00 O ATOM 1490 CB GLU A 92 6.247 8.344 -5.894 1.00 0.00 C ATOM 1491 CG GLU A 92 4.879 7.719 -6.104 1.00 0.00 C ATOM 1492 CD GLU A 92 4.665 7.246 -7.528 1.00 0.00 C ATOM 1493 OE1 GLU A 92 5.622 6.713 -8.127 1.00 0.00 O ATOM 1494 OE2 GLU A 92 3.539 7.410 -8.045 1.00 0.00 O ATOM 0 H GLU A 92 8.298 8.855 -4.596 1.00 0.00 H new ATOM 0 HA GLU A 92 5.930 10.344 -5.176 1.00 0.00 H new ATOM 0 HB2 GLU A 92 6.572 8.808 -6.825 1.00 0.00 H new ATOM 0 HB3 GLU A 92 6.965 7.557 -5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 92 4.761 6.876 -5.424 1.00 0.00 H new ATOM 0 HG3 GLU A 92 4.109 8.446 -5.847 1.00 0.00 H new ATOM 1501 N MET A 93 5.629 7.808 -3.060 1.00 0.00 N ATOM 1502 CA MET A 93 4.820 7.291 -1.963 1.00 0.00 C ATOM 1503 C MET A 93 4.549 8.379 -0.928 1.00 0.00 C ATOM 1504 O MET A 93 3.604 8.281 -0.144 1.00 0.00 O ATOM 1505 CB MET A 93 5.521 6.103 -1.300 1.00 0.00 C ATOM 1506 CG MET A 93 4.803 5.588 -0.063 1.00 0.00 C ATOM 1507 SD MET A 93 5.814 4.450 0.903 1.00 0.00 S ATOM 1508 CE MET A 93 7.067 5.563 1.536 1.00 0.00 C ATOM 0 H MET A 93 6.409 7.207 -3.328 1.00 0.00 H new ATOM 0 HA MET A 93 3.866 6.958 -2.373 1.00 0.00 H new ATOM 0 HB2 MET A 93 5.608 5.293 -2.024 1.00 0.00 H new ATOM 0 HB3 MET A 93 6.535 6.396 -1.026 1.00 0.00 H new ATOM 0 HG2 MET A 93 4.514 6.432 0.563 1.00 0.00 H new ATOM 0 HG3 MET A 93 3.884 5.085 -0.364 1.00 0.00 H new ATOM 0 HE1 MET A 93 8.032 5.313 1.095 1.00 0.00 H new ATOM 0 HE2 MET A 93 6.806 6.589 1.278 1.00 0.00 H new ATOM 0 HE3 MET A 93 7.127 5.465 2.620 1.00 0.00 H new ATOM 1518 N ASP A 94 5.383 9.413 -0.931 1.00 0.00 N ATOM 1519 CA ASP A 94 5.232 10.519 0.007 1.00 0.00 C ATOM 1520 C ASP A 94 4.027 11.380 -0.357 1.00 0.00 C ATOM 1521 O ASP A 94 3.206 11.710 0.499 1.00 0.00 O ATOM 1522 CB ASP A 94 6.499 11.375 0.027 1.00 0.00 C ATOM 1523 CG ASP A 94 6.714 12.062 1.361 1.00 0.00 C ATOM 1524 OD1 ASP A 94 6.550 11.395 2.405 1.00 0.00 O ATOM 1525 OD2 ASP A 94 7.047 13.265 1.362 1.00 0.00 O ATOM 0 H ASP A 94 6.170 9.508 -1.572 1.00 0.00 H new ATOM 0 HA ASP A 94 5.070 10.101 1.000 1.00 0.00 H new ATOM 0 HB2 ASP A 94 7.361 10.747 -0.198 1.00 0.00 H new ATOM 0 HB3 ASP A 94 6.438 12.127 -0.760 1.00 0.00 H new ATOM 1530 N TRP A 95 3.928 11.741 -1.631 1.00 0.00 N ATOM 1531 CA TRP A 95 2.823 12.565 -2.108 1.00 0.00 C ATOM 1532 C TRP A 95 1.523 11.769 -2.136 1.00 0.00 C ATOM 1533 O TRP A 95 0.491 12.230 -1.648 1.00 0.00 O ATOM 1534 CB TRP A 95 3.132 13.111 -3.503 1.00 0.00 C ATOM 1535 CG TRP A 95 2.569 12.270 -4.608 1.00 0.00 C ATOM 1536 CD1 TRP A 95 3.272 11.530 -5.515 1.00 0.00 C ATOM 1537 CD2 TRP A 95 1.185 12.084 -4.923 1.00 0.00 C ATOM 1538 NE1 TRP A 95 2.409 10.895 -6.375 1.00 0.00 N ATOM 1539 CE2 TRP A 95 1.122 11.218 -6.033 1.00 0.00 C ATOM 1540 CE3 TRP A 95 -0.008 12.563 -4.375 1.00 0.00 C ATOM 1541 CZ2 TRP A 95 -0.085 10.824 -6.602 1.00 0.00 C ATOM 1542 CZ3 TRP A 95 -1.206 12.171 -4.942 1.00 0.00 C ATOM 1543 CH2 TRP A 95 -1.238 11.309 -6.046 1.00 0.00 C ATOM 0 H TRP A 95 4.599 11.476 -2.352 1.00 0.00 H new ATOM 0 HA TRP A 95 2.701 13.400 -1.418 1.00 0.00 H new ATOM 0 HB2 TRP A 95 2.733 14.122 -3.586 1.00 0.00 H new ATOM 0 HB3 TRP A 95 4.213 13.184 -3.626 1.00 0.00 H new ATOM 0 HD1 TRP A 95 4.349 11.455 -5.551 1.00 0.00 H new ATOM 0 HE1 TRP A 95 2.682 10.282 -7.143 1.00 0.00 H new ATOM 0 HE3 TRP A 95 0.006 13.228 -3.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -0.111 10.159 -7.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -2.134 12.536 -4.527 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -2.190 11.022 -6.466 1.00 0.00 H new ATOM 1554 N VAL A 96 1.580 10.572 -2.711 1.00 0.00 N ATOM 1555 CA VAL A 96 0.406 9.712 -2.801 1.00 0.00 C ATOM 1556 C VAL A 96 -0.269 9.559 -1.443 1.00 0.00 C ATOM 1557 O VAL A 96 -1.459 9.251 -1.361 1.00 0.00 O ATOM 1558 CB VAL A 96 0.774 8.316 -3.339 1.00 0.00 C ATOM 1559 CG1 VAL A 96 1.656 8.434 -4.573 1.00 0.00 C ATOM 1560 CG2 VAL A 96 1.461 7.493 -2.260 1.00 0.00 C ATOM 0 H VAL A 96 2.426 10.176 -3.121 1.00 0.00 H new ATOM 0 HA VAL A 96 -0.285 10.191 -3.495 1.00 0.00 H new ATOM 0 HB VAL A 96 -0.144 7.803 -3.626 1.00 0.00 H new ATOM 0 HG11 VAL A 96 1.905 7.438 -4.939 1.00 0.00 H new ATOM 0 HG12 VAL A 96 1.123 8.983 -5.350 1.00 0.00 H new ATOM 0 HG13 VAL A 96 2.572 8.966 -4.316 1.00 0.00 H new ATOM 0 HG21 VAL A 96 1.714 6.510 -2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 96 2.371 8.000 -1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 96 0.791 7.378 -1.408 1.00 0.00 H new ATOM 1570 N LEU A 97 0.496 9.777 -0.380 1.00 0.00 N ATOM 1571 CA LEU A 97 -0.028 9.664 0.977 1.00 0.00 C ATOM 1572 C LEU A 97 -0.547 11.010 1.473 1.00 0.00 C ATOM 1573 O LEU A 97 -1.728 11.153 1.791 1.00 0.00 O ATOM 1574 CB LEU A 97 1.056 9.143 1.922 1.00 0.00 C ATOM 1575 CG LEU A 97 1.390 7.655 1.804 1.00 0.00 C ATOM 1576 CD1 LEU A 97 2.641 7.325 2.603 1.00 0.00 C ATOM 1577 CD2 LEU A 97 0.217 6.806 2.272 1.00 0.00 C ATOM 0 H LEU A 97 1.482 10.033 -0.431 1.00 0.00 H new ATOM 0 HA LEU A 97 -0.858 8.958 0.962 1.00 0.00 H new ATOM 0 HB2 LEU A 97 1.968 9.715 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 97 0.744 9.345 2.947 1.00 0.00 H new ATOM 0 HG LEU A 97 1.582 7.427 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 97 2.864 6.262 2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 97 3.480 7.907 2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 97 2.477 7.569 3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 97 0.473 5.750 2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -0.006 7.037 3.314 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -0.657 7.022 1.657 1.00 0.00 H new