USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 497 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 26 SER OG : rot -79:sc= 0.163 USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0.184 USER MOD Single : A 15 TYR OH : rot -51:sc= 1.56 USER MOD Single : A 16 GLN : amide:sc= -6.37! C(o=-6.4!,f=-11!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.8 K(o=-1.8,f=-6.9!) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.567 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.196 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -134:sc= 0.0883 (180deg=-0.492) USER MOD Single : A 44 THR OG1 : rot -41:sc= -3.58 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -5.12! C(o=-5.1!,f=-11!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -1 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -159:sc= -5.99! (180deg=-7.18!) USER MOD Single : A 64 GLN : amide:sc= -0.235 X(o=-0.23,f=-0.02) USER MOD Single : A 65 GLN : amide:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.610 -10.287 -5.178 1.00 0.00 N ATOM 164 CA CYS A 11 -3.456 -10.273 -3.988 1.00 0.00 C ATOM 165 C CYS A 11 -2.697 -9.688 -2.802 1.00 0.00 C ATOM 166 O CYS A 11 -3.223 -8.864 -2.053 1.00 0.00 O ATOM 167 CB CYS A 11 -3.908 -11.693 -3.637 1.00 0.00 C ATOM 168 SG CYS A 11 -4.700 -12.456 -5.076 1.00 0.00 S ATOM 0 HA CYS A 11 -4.328 -9.656 -4.202 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.052 -12.290 -3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.604 -11.666 -2.798 1.00 0.00 H new ATOM 173 N CYS A 12 -1.450 -10.125 -2.639 1.00 0.00 N ATOM 174 CA CYS A 12 -0.617 -9.642 -1.539 1.00 0.00 C ATOM 175 C CYS A 12 -1.253 -9.989 -0.195 1.00 0.00 C ATOM 176 O CYS A 12 -1.867 -9.144 0.458 1.00 0.00 O ATOM 177 CB CYS A 12 -0.433 -8.124 -1.632 1.00 0.00 C ATOM 178 SG CYS A 12 1.057 -7.640 -0.726 1.00 0.00 S ATOM 0 H CYS A 12 -0.997 -10.806 -3.248 1.00 0.00 H new ATOM 0 HA CYS A 12 0.356 -10.128 -1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.352 -7.820 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.304 -7.615 -1.219 1.00 0.00 H new ATOM 183 N LEU A 13 -1.098 -11.247 0.211 1.00 0.00 N ATOM 184 CA LEU A 13 -1.660 -11.702 1.480 1.00 0.00 C ATOM 185 C LEU A 13 -1.029 -10.942 2.641 1.00 0.00 C ATOM 186 O LEU A 13 -1.710 -10.540 3.584 1.00 0.00 O ATOM 187 CB LEU A 13 -1.412 -13.199 1.670 1.00 0.00 C ATOM 188 CG LEU A 13 -2.267 -13.867 2.750 1.00 0.00 C ATOM 189 CD1 LEU A 13 -2.409 -15.358 2.439 1.00 0.00 C ATOM 190 CD2 LEU A 13 -1.593 -13.693 4.112 1.00 0.00 C ATOM 0 H LEU A 13 -0.594 -11.962 -0.313 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.733 -11.513 1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.592 -13.705 0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.361 -13.349 1.916 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.254 -13.405 2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.018 -15.834 3.208 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.888 -15.483 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.422 -15.821 2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.201 -14.168 4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.606 -14.156 4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.491 -12.631 4.334 1.00 0.00 H new ATOM 202 N GLY A 14 0.282 -10.748 2.557 1.00 0.00 N ATOM 203 CA GLY A 14 1.005 -10.031 3.603 1.00 0.00 C ATOM 204 C GLY A 14 0.817 -8.525 3.451 1.00 0.00 C ATOM 205 O GLY A 14 0.584 -8.023 2.351 1.00 0.00 O ATOM 0 H GLY A 14 0.862 -11.073 1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.649 -10.350 4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.066 -10.277 3.553 1.00 0.00 H new ATOM 209 N TYR A 15 0.920 -7.812 4.567 1.00 0.00 N ATOM 210 CA TYR A 15 0.759 -6.361 4.547 1.00 0.00 C ATOM 211 C TYR A 15 1.947 -5.681 5.217 1.00 0.00 C ATOM 212 O TYR A 15 2.834 -6.340 5.759 1.00 0.00 O ATOM 213 CB TYR A 15 -0.527 -5.955 5.272 1.00 0.00 C ATOM 214 CG TYR A 15 -1.720 -6.419 4.472 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.252 -5.597 3.473 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.293 -7.670 4.728 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.357 -6.023 2.730 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.399 -8.098 3.984 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.932 -7.274 2.984 1.00 0.00 C ATOM 220 OH TYR A 15 -5.021 -7.695 2.250 1.00 0.00 O ATOM 0 H TYR A 15 1.112 -8.208 5.487 1.00 0.00 H new ATOM 0 HA TYR A 15 0.703 -6.044 3.506 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.550 -6.395 6.269 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.559 -4.873 5.400 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.809 -4.632 3.275 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.882 -8.305 5.499 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.767 -5.387 1.960 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.841 -9.063 4.181 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.710 -6.998 2.258 1.00 0.00 H new ATOM 230 N GLN A 16 1.957 -4.350 5.168 1.00 0.00 N ATOM 231 CA GLN A 16 3.045 -3.580 5.771 1.00 0.00 C ATOM 232 C GLN A 16 3.157 -3.872 7.261 1.00 0.00 C ATOM 233 O GLN A 16 4.222 -4.249 7.751 1.00 0.00 O ATOM 234 CB GLN A 16 2.810 -2.072 5.577 1.00 0.00 C ATOM 235 CG GLN A 16 4.002 -1.258 6.116 1.00 0.00 C ATOM 236 CD GLN A 16 5.320 -1.729 5.491 1.00 0.00 C ATOM 237 OE1 GLN A 16 6.373 -1.640 6.120 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.328 -2.228 4.283 1.00 0.00 N ATOM 0 H GLN A 16 1.233 -3.787 4.722 1.00 0.00 H new ATOM 0 HA GLN A 16 3.970 -3.875 5.276 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.665 -1.855 4.519 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.897 -1.773 6.092 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.851 -0.200 5.900 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.054 -1.358 7.200 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.457 -2.304 3.757 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.205 -2.541 3.866 1.00 0.00 H new ATOM 247 N LYS A 17 2.042 -3.669 7.972 1.00 0.00 N ATOM 248 CA LYS A 17 1.968 -3.881 9.433 1.00 0.00 C ATOM 249 C LYS A 17 2.393 -2.620 10.185 1.00 0.00 C ATOM 250 O LYS A 17 1.769 -2.237 11.175 1.00 0.00 O ATOM 251 CB LYS A 17 2.829 -5.064 9.904 1.00 0.00 C ATOM 252 CG LYS A 17 2.173 -5.723 11.119 1.00 0.00 C ATOM 253 CD LYS A 17 3.170 -6.670 11.789 1.00 0.00 C ATOM 254 CE LYS A 17 2.465 -7.456 12.895 1.00 0.00 C ATOM 255 NZ LYS A 17 3.443 -7.788 13.969 1.00 0.00 N ATOM 0 H LYS A 17 1.165 -3.354 7.558 1.00 0.00 H new ATOM 0 HA LYS A 17 0.927 -4.114 9.656 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.939 -5.790 9.099 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.830 -4.719 10.161 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.847 -4.961 11.827 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.284 -6.273 10.811 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.588 -7.355 11.052 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.002 -6.103 12.206 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.643 -6.869 13.305 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.032 -8.370 12.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.964 -8.323 14.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.213 -8.363 13.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.836 -6.910 14.364 1.00 0.00 H new ATOM 269 N ARG A 18 3.454 -1.972 9.707 1.00 0.00 N ATOM 270 CA ARG A 18 3.938 -0.752 10.343 1.00 0.00 C ATOM 271 C ARG A 18 3.445 0.476 9.569 1.00 0.00 C ATOM 272 O ARG A 18 3.261 0.409 8.354 1.00 0.00 O ATOM 273 CB ARG A 18 5.468 -0.737 10.383 1.00 0.00 C ATOM 274 CG ARG A 18 6.019 -0.948 8.972 1.00 0.00 C ATOM 275 CD ARG A 18 7.506 -0.592 8.945 1.00 0.00 C ATOM 276 NE ARG A 18 8.210 -1.387 7.936 1.00 0.00 N ATOM 277 CZ ARG A 18 9.492 -1.157 7.615 1.00 0.00 C ATOM 278 NH1 ARG A 18 10.178 -0.203 8.197 1.00 0.00 N ATOM 279 NH2 ARG A 18 10.066 -1.899 6.708 1.00 0.00 N ATOM 0 H ARG A 18 3.989 -2.268 8.891 1.00 0.00 H new ATOM 0 HA ARG A 18 3.552 -0.723 11.362 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.822 0.212 10.785 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.832 -1.520 11.048 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.877 -1.985 8.666 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.473 -0.328 8.261 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.627 0.469 8.728 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.945 -0.769 9.927 1.00 0.00 H new ATOM 0 HE ARG A 18 7.710 -2.139 7.463 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.738 0.381 8.908 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.152 -0.045 7.938 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.540 -2.644 6.251 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.040 -1.734 6.456 1.00 0.00 H new ATOM 293 N PRO A 19 3.215 1.610 10.253 1.00 0.00 N ATOM 294 CA PRO A 19 2.734 2.833 9.588 1.00 0.00 C ATOM 295 C PRO A 19 3.855 3.654 8.953 1.00 0.00 C ATOM 296 O PRO A 19 4.881 3.924 9.578 1.00 0.00 O ATOM 297 CB PRO A 19 2.092 3.594 10.742 1.00 0.00 C ATOM 298 CG PRO A 19 2.738 3.092 12.027 1.00 0.00 C ATOM 299 CD PRO A 19 3.414 1.753 11.714 1.00 0.00 C ATOM 0 HA PRO A 19 2.064 2.617 8.756 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.245 4.667 10.628 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.015 3.426 10.762 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.468 3.813 12.395 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.989 2.969 12.809 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.472 1.764 11.978 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.956 0.932 12.266 1.00 0.00 H new ATOM 307 N LEU A 20 3.640 4.049 7.699 1.00 0.00 N ATOM 308 CA LEU A 20 4.632 4.845 6.976 1.00 0.00 C ATOM 309 C LEU A 20 4.186 6.312 6.909 1.00 0.00 C ATOM 310 O LEU A 20 3.015 6.615 7.142 1.00 0.00 O ATOM 311 CB LEU A 20 4.828 4.320 5.542 1.00 0.00 C ATOM 312 CG LEU A 20 4.472 2.845 5.311 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.909 2.429 3.906 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.190 1.977 6.345 1.00 0.00 C ATOM 0 H LEU A 20 2.797 3.834 7.167 1.00 0.00 H new ATOM 0 HA LEU A 20 5.576 4.766 7.515 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.225 4.929 4.868 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.870 4.470 5.261 1.00 0.00 H new ATOM 0 HG LEU A 20 3.395 2.713 5.412 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.656 1.382 3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.397 3.046 3.168 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.986 2.562 3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.936 0.930 6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.267 2.109 6.246 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.879 2.272 7.347 1.00 0.00 H new ATOM 326 N PRO A 21 5.102 7.241 6.586 1.00 0.00 N ATOM 327 CA PRO A 21 4.760 8.671 6.492 1.00 0.00 C ATOM 328 C PRO A 21 4.133 9.039 5.150 1.00 0.00 C ATOM 329 O PRO A 21 4.648 8.689 4.089 1.00 0.00 O ATOM 330 CB PRO A 21 6.116 9.345 6.661 1.00 0.00 C ATOM 331 CG PRO A 21 7.178 8.325 6.261 1.00 0.00 C ATOM 332 CD PRO A 21 6.523 6.938 6.297 1.00 0.00 C ATOM 0 HA PRO A 21 4.016 8.971 7.229 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.184 10.236 6.037 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.260 9.667 7.692 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.562 8.542 5.264 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.026 8.366 6.945 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.638 6.414 5.348 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.964 6.304 7.067 1.00 0.00 H new ATOM 340 N GLN A 22 3.014 9.753 5.215 1.00 0.00 N ATOM 341 CA GLN A 22 2.314 10.176 4.003 1.00 0.00 C ATOM 342 C GLN A 22 3.215 11.073 3.157 1.00 0.00 C ATOM 343 O GLN A 22 3.116 11.098 1.930 1.00 0.00 O ATOM 344 CB GLN A 22 1.038 10.944 4.367 1.00 0.00 C ATOM 345 CG GLN A 22 0.238 11.258 3.096 1.00 0.00 C ATOM 346 CD GLN A 22 0.506 12.697 2.663 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.565 13.254 2.954 1.00 0.00 O ATOM 348 NE2 GLN A 22 -0.401 13.340 1.979 1.00 0.00 N ATOM 0 H GLN A 22 2.574 10.050 6.086 1.00 0.00 H new ATOM 0 HA GLN A 22 2.051 9.286 3.432 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.431 10.353 5.053 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.294 11.869 4.884 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.518 10.570 2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.827 11.116 3.280 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.279 12.880 1.737 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.232 14.302 1.686 1.00 0.00 H new ATOM 357 N VAL A 23 4.095 11.811 3.830 1.00 0.00 N ATOM 358 CA VAL A 23 5.013 12.711 3.140 1.00 0.00 C ATOM 359 C VAL A 23 5.901 11.927 2.171 1.00 0.00 C ATOM 360 O VAL A 23 6.280 12.425 1.111 1.00 0.00 O ATOM 361 CB VAL A 23 5.869 13.475 4.172 1.00 0.00 C ATOM 362 CG1 VAL A 23 6.530 12.488 5.132 1.00 0.00 C ATOM 363 CG2 VAL A 23 6.960 14.294 3.477 1.00 0.00 C ATOM 0 H VAL A 23 4.191 11.803 4.845 1.00 0.00 H new ATOM 0 HA VAL A 23 4.437 13.433 2.561 1.00 0.00 H new ATOM 0 HB VAL A 23 5.212 14.149 4.721 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.133 13.034 5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.761 11.918 5.654 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.168 11.806 4.570 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.550 14.823 4.225 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.609 13.628 2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.499 15.015 2.802 1.00 0.00 H new ATOM 373 N LEU A 24 6.218 10.698 2.544 1.00 0.00 N ATOM 374 CA LEU A 24 7.049 9.847 1.704 1.00 0.00 C ATOM 375 C LEU A 24 6.181 9.201 0.624 1.00 0.00 C ATOM 376 O LEU A 24 6.563 9.114 -0.542 1.00 0.00 O ATOM 377 CB LEU A 24 7.721 8.766 2.579 1.00 0.00 C ATOM 378 CG LEU A 24 8.167 7.464 1.887 1.00 0.00 C ATOM 379 CD1 LEU A 24 6.953 6.547 1.704 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.795 7.777 0.521 1.00 0.00 C ATOM 0 H LEU A 24 5.915 10.268 3.418 1.00 0.00 H new ATOM 0 HA LEU A 24 7.825 10.441 1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.596 9.212 3.051 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.028 8.502 3.378 1.00 0.00 H new ATOM 0 HG LEU A 24 8.912 6.965 2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.265 5.624 1.214 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.523 6.314 2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.207 7.050 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.106 6.849 0.042 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.063 8.283 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.662 8.422 0.659 1.00 0.00 H new ATOM 392 N LEU A 25 5.013 8.742 1.046 1.00 0.00 N ATOM 393 CA LEU A 25 4.074 8.083 0.140 1.00 0.00 C ATOM 394 C LEU A 25 3.529 9.067 -0.895 1.00 0.00 C ATOM 395 O LEU A 25 3.806 10.265 -0.842 1.00 0.00 O ATOM 396 CB LEU A 25 2.909 7.488 0.937 1.00 0.00 C ATOM 397 CG LEU A 25 2.359 6.148 0.434 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.504 5.157 0.202 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.406 5.576 1.485 1.00 0.00 C ATOM 0 H LEU A 25 4.689 8.812 2.011 1.00 0.00 H new ATOM 0 HA LEU A 25 4.608 7.288 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.231 7.360 1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.094 8.212 0.944 1.00 0.00 H new ATOM 0 HG LEU A 25 1.833 6.308 -0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.099 4.210 -0.155 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.190 5.562 -0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.039 4.993 1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.009 4.623 1.136 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.945 5.425 2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.584 6.273 1.648 1.00 0.00 H new ATOM 411 N SER A 26 2.750 8.540 -1.842 1.00 0.00 N ATOM 412 CA SER A 26 2.171 9.380 -2.890 1.00 0.00 C ATOM 413 C SER A 26 0.688 9.064 -3.089 1.00 0.00 C ATOM 414 O SER A 26 -0.181 9.861 -2.735 1.00 0.00 O ATOM 415 CB SER A 26 2.905 9.162 -4.214 1.00 0.00 C ATOM 416 OG SER A 26 2.288 9.944 -5.228 1.00 0.00 O ATOM 0 H SER A 26 2.509 7.551 -1.905 1.00 0.00 H new ATOM 0 HA SER A 26 2.277 10.418 -2.576 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.954 9.441 -4.112 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.881 8.107 -4.487 1.00 0.00 H new ATOM 0 HG SER A 26 1.476 9.493 -5.540 1.00 0.00 H new ATOM 422 N SER A 27 0.410 7.899 -3.669 1.00 0.00 N ATOM 423 CA SER A 27 -0.973 7.490 -3.921 1.00 0.00 C ATOM 424 C SER A 27 -1.171 6.021 -3.543 1.00 0.00 C ATOM 425 O SER A 27 -0.323 5.416 -2.887 1.00 0.00 O ATOM 426 CB SER A 27 -1.324 7.682 -5.399 1.00 0.00 C ATOM 427 OG SER A 27 -0.483 8.682 -5.960 1.00 0.00 O ATOM 0 H SER A 27 1.115 7.226 -3.971 1.00 0.00 H new ATOM 0 HA SER A 27 -1.628 8.111 -3.310 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.200 6.743 -5.938 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.370 7.972 -5.501 1.00 0.00 H new ATOM 0 HG SER A 27 -0.706 8.804 -6.906 1.00 0.00 H new ATOM 433 N TRP A 28 -2.302 5.454 -3.963 1.00 0.00 N ATOM 434 CA TRP A 28 -2.603 4.054 -3.660 1.00 0.00 C ATOM 435 C TRP A 28 -3.544 3.468 -4.705 1.00 0.00 C ATOM 436 O TRP A 28 -4.494 4.119 -5.138 1.00 0.00 O ATOM 437 CB TRP A 28 -3.264 3.926 -2.285 1.00 0.00 C ATOM 438 CG TRP A 28 -4.432 4.859 -2.198 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.352 6.166 -1.860 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.844 4.584 -2.445 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.621 6.714 -1.885 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.575 5.780 -2.241 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.556 3.429 -2.824 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.959 5.827 -2.407 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.949 3.475 -2.991 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.649 4.671 -2.783 1.00 0.00 C ATOM 0 H TRP A 28 -3.018 5.935 -4.508 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.660 3.508 -3.666 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.593 2.900 -2.123 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.543 4.157 -1.501 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.444 6.696 -1.611 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.828 7.689 -1.667 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.027 2.502 -2.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.494 6.751 -2.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.484 2.583 -3.282 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.721 4.700 -2.913 1.00 0.00 H new ATOM 457 N TYR A 29 -3.279 2.222 -5.096 1.00 0.00 N ATOM 458 CA TYR A 29 -4.129 1.554 -6.081 1.00 0.00 C ATOM 459 C TYR A 29 -4.701 0.254 -5.493 1.00 0.00 C ATOM 460 O TYR A 29 -4.018 -0.437 -4.737 1.00 0.00 O ATOM 461 CB TYR A 29 -3.351 1.261 -7.377 1.00 0.00 C ATOM 462 CG TYR A 29 -2.275 0.216 -7.155 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.073 0.562 -6.523 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.477 -1.096 -7.601 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.078 -0.406 -6.338 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.482 -2.061 -7.417 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.282 -1.716 -6.786 1.00 0.00 C ATOM 468 OH TYR A 29 0.701 -2.668 -6.604 1.00 0.00 O ATOM 0 H TYR A 29 -2.498 1.663 -4.754 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.954 2.223 -6.328 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.041 0.916 -8.147 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.896 2.181 -7.745 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.914 1.573 -6.179 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.403 -1.363 -8.088 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.848 -0.141 -5.849 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.640 -3.072 -7.762 1.00 0.00 H new ATOM 0 HH TYR A 29 0.399 -3.525 -6.971 1.00 0.00 H new ATOM 478 N PRO A 30 -5.959 -0.095 -5.817 1.00 0.00 N ATOM 479 CA PRO A 30 -6.587 -1.319 -5.284 1.00 0.00 C ATOM 480 C PRO A 30 -6.189 -2.576 -6.052 1.00 0.00 C ATOM 481 O PRO A 30 -5.906 -2.530 -7.249 1.00 0.00 O ATOM 482 CB PRO A 30 -8.071 -1.026 -5.459 1.00 0.00 C ATOM 483 CG PRO A 30 -8.197 0.005 -6.574 1.00 0.00 C ATOM 484 CD PRO A 30 -6.833 0.687 -6.723 1.00 0.00 C ATOM 0 HA PRO A 30 -6.285 -1.527 -4.257 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.616 -1.936 -5.712 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.500 -0.645 -4.532 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.491 -0.474 -7.508 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.968 0.737 -6.335 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.477 0.654 -7.753 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.875 1.737 -6.434 1.00 0.00 H new ATOM 492 N THR A 31 -6.178 -3.701 -5.343 1.00 0.00 N ATOM 493 CA THR A 31 -5.821 -4.977 -5.956 1.00 0.00 C ATOM 494 C THR A 31 -7.081 -5.791 -6.242 1.00 0.00 C ATOM 495 O THR A 31 -8.199 -5.336 -6.003 1.00 0.00 O ATOM 496 CB THR A 31 -4.894 -5.771 -5.026 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.614 -7.043 -5.595 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.565 -5.954 -3.664 1.00 0.00 C ATOM 0 H THR A 31 -6.410 -3.756 -4.351 1.00 0.00 H new ATOM 0 HA THR A 31 -5.301 -4.780 -6.893 1.00 0.00 H new ATOM 0 HB THR A 31 -3.961 -5.222 -4.898 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.021 -7.545 -4.998 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.904 -6.518 -3.006 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.768 -4.978 -3.224 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.502 -6.497 -3.790 1.00 0.00 H new ATOM 506 N SER A 32 -6.888 -7.002 -6.760 1.00 0.00 N ATOM 507 CA SER A 32 -8.016 -7.877 -7.080 1.00 0.00 C ATOM 508 C SER A 32 -8.855 -8.155 -5.835 1.00 0.00 C ATOM 509 O SER A 32 -8.325 -8.337 -4.739 1.00 0.00 O ATOM 510 CB SER A 32 -7.518 -9.205 -7.650 1.00 0.00 C ATOM 511 OG SER A 32 -8.608 -10.110 -7.755 1.00 0.00 O ATOM 0 H SER A 32 -5.971 -7.398 -6.966 1.00 0.00 H new ATOM 0 HA SER A 32 -8.631 -7.368 -7.823 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.066 -9.047 -8.629 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.744 -9.623 -7.006 1.00 0.00 H new ATOM 0 HG SER A 32 -8.292 -10.962 -8.122 1.00 0.00 H new ATOM 517 N GLN A 33 -10.172 -8.186 -6.020 1.00 0.00 N ATOM 518 CA GLN A 33 -11.085 -8.442 -4.909 1.00 0.00 C ATOM 519 C GLN A 33 -11.350 -9.939 -4.758 1.00 0.00 C ATOM 520 O GLN A 33 -11.628 -10.426 -3.663 1.00 0.00 O ATOM 521 CB GLN A 33 -12.416 -7.722 -5.134 1.00 0.00 C ATOM 522 CG GLN A 33 -13.227 -7.729 -3.836 1.00 0.00 C ATOM 523 CD GLN A 33 -14.080 -6.468 -3.763 1.00 0.00 C ATOM 524 OE1 GLN A 33 -14.662 -6.045 -4.761 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.193 -5.837 -2.627 1.00 0.00 N ATOM 0 H GLN A 33 -10.628 -8.039 -6.920 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.615 -8.067 -4.000 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.237 -6.697 -5.458 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.977 -8.213 -5.929 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.863 -8.614 -3.797 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.558 -7.779 -2.977 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.711 -6.187 -1.799 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.764 -4.994 -2.567 1.00 0.00 H new ATOM 534 N LEU A 34 -11.262 -10.666 -5.873 1.00 0.00 N ATOM 535 CA LEU A 34 -11.496 -12.111 -5.856 1.00 0.00 C ATOM 536 C LEU A 34 -10.565 -12.808 -4.863 1.00 0.00 C ATOM 537 O LEU A 34 -10.879 -13.881 -4.349 1.00 0.00 O ATOM 538 CB LEU A 34 -11.270 -12.709 -7.251 1.00 0.00 C ATOM 539 CG LEU A 34 -12.365 -12.422 -8.291 1.00 0.00 C ATOM 540 CD1 LEU A 34 -13.747 -12.695 -7.692 1.00 0.00 C ATOM 541 CD2 LEU A 34 -12.283 -10.959 -8.732 1.00 0.00 C ATOM 0 H LEU A 34 -11.033 -10.283 -6.790 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.530 -12.271 -5.550 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -10.322 -12.333 -7.637 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -11.167 -13.789 -7.149 1.00 0.00 H new ATOM 0 HG LEU A 34 -12.214 -13.074 -9.151 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.514 -12.488 -8.438 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.811 -13.739 -7.386 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -13.901 -12.052 -6.825 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -13.060 -10.757 -9.469 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -12.425 -10.310 -7.868 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -11.305 -10.766 -9.173 1.00 0.00 H new ATOM 553 N CYS A 35 -9.414 -12.188 -4.598 1.00 0.00 N ATOM 554 CA CYS A 35 -8.445 -12.761 -3.664 1.00 0.00 C ATOM 555 C CYS A 35 -9.075 -12.949 -2.285 1.00 0.00 C ATOM 556 O CYS A 35 -9.883 -12.134 -1.840 1.00 0.00 O ATOM 557 CB CYS A 35 -7.223 -11.849 -3.536 1.00 0.00 C ATOM 558 SG CYS A 35 -6.508 -11.564 -5.174 1.00 0.00 S ATOM 0 H CYS A 35 -9.132 -11.299 -5.012 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.135 -13.731 -4.054 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.510 -10.900 -3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.483 -12.305 -2.879 1.00 0.00 H new ATOM 563 N SER A 36 -8.695 -14.035 -1.616 1.00 0.00 N ATOM 564 CA SER A 36 -9.229 -14.329 -0.287 1.00 0.00 C ATOM 565 C SER A 36 -8.885 -13.209 0.690 1.00 0.00 C ATOM 566 O SER A 36 -9.697 -12.830 1.534 1.00 0.00 O ATOM 567 CB SER A 36 -8.656 -15.644 0.241 1.00 0.00 C ATOM 568 OG SER A 36 -9.547 -16.191 1.203 1.00 0.00 O ATOM 0 H SER A 36 -8.026 -14.720 -1.967 1.00 0.00 H new ATOM 0 HA SER A 36 -10.312 -14.413 -0.373 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.512 -16.347 -0.580 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.678 -15.474 0.690 1.00 0.00 H new ATOM 0 HG SER A 36 -9.183 -17.035 1.543 1.00 0.00 H new ATOM 574 N LYS A 37 -7.671 -12.685 0.564 1.00 0.00 N ATOM 575 CA LYS A 37 -7.222 -11.605 1.438 1.00 0.00 C ATOM 576 C LYS A 37 -6.837 -10.375 0.608 1.00 0.00 C ATOM 577 O LYS A 37 -5.653 -10.125 0.372 1.00 0.00 O ATOM 578 CB LYS A 37 -6.017 -12.056 2.269 1.00 0.00 C ATOM 579 CG LYS A 37 -5.858 -11.141 3.489 1.00 0.00 C ATOM 580 CD LYS A 37 -5.512 -11.980 4.723 1.00 0.00 C ATOM 581 CE LYS A 37 -3.993 -12.025 4.906 1.00 0.00 C ATOM 582 NZ LYS A 37 -3.582 -10.994 5.901 1.00 0.00 N ATOM 0 H LYS A 37 -6.985 -12.986 -0.128 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.041 -11.345 2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.152 -13.088 2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.113 -12.028 1.661 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.074 -10.407 3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.780 -10.586 3.662 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.982 -11.553 5.609 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.905 -12.991 4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.686 -13.015 5.244 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.496 -11.845 3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.759 -10.471 5.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.369 -10.334 6.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.330 -11.457 6.797 1.00 0.00 H new ATOM 596 N PRO A 38 -7.827 -9.591 0.149 1.00 0.00 N ATOM 597 CA PRO A 38 -7.557 -8.389 -0.661 1.00 0.00 C ATOM 598 C PRO A 38 -7.207 -7.169 0.188 1.00 0.00 C ATOM 599 O PRO A 38 -7.311 -7.193 1.414 1.00 0.00 O ATOM 600 CB PRO A 38 -8.882 -8.181 -1.382 1.00 0.00 C ATOM 601 CG PRO A 38 -9.963 -8.849 -0.540 1.00 0.00 C ATOM 602 CD PRO A 38 -9.267 -9.841 0.399 1.00 0.00 C ATOM 0 HA PRO A 38 -6.698 -8.514 -1.320 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.091 -7.118 -1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.849 -8.616 -2.381 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.519 -8.105 0.031 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.682 -9.364 -1.177 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.532 -9.662 1.441 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.542 -10.871 0.172 1.00 0.00 H new ATOM 610 N GLY A 39 -6.793 -6.101 -0.487 1.00 0.00 N ATOM 611 CA GLY A 39 -6.427 -4.864 0.198 1.00 0.00 C ATOM 612 C GLY A 39 -6.036 -3.796 -0.814 1.00 0.00 C ATOM 613 O GLY A 39 -6.589 -3.731 -1.912 1.00 0.00 O ATOM 0 H GLY A 39 -6.703 -6.066 -1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.264 -4.513 0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.597 -5.050 0.880 1.00 0.00 H new ATOM 617 N VAL A 40 -5.073 -2.957 -0.441 1.00 0.00 N ATOM 618 CA VAL A 40 -4.619 -1.900 -1.339 1.00 0.00 C ATOM 619 C VAL A 40 -3.122 -1.661 -1.177 1.00 0.00 C ATOM 620 O VAL A 40 -2.594 -1.645 -0.066 1.00 0.00 O ATOM 621 CB VAL A 40 -5.357 -0.587 -1.060 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.016 0.435 -2.144 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.864 -0.835 -1.058 1.00 0.00 C ATOM 0 H VAL A 40 -4.599 -2.987 0.462 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.832 -2.226 -2.357 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.049 -0.204 -0.087 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.542 1.368 -1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.941 0.618 -2.147 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.321 0.049 -3.117 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.386 0.101 -0.859 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.170 -1.222 -2.030 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.112 -1.561 -0.284 1.00 0.00 H new ATOM 633 N ILE A 41 -2.453 -1.459 -2.306 1.00 0.00 N ATOM 634 CA ILE A 41 -1.021 -1.201 -2.301 1.00 0.00 C ATOM 635 C ILE A 41 -0.780 0.309 -2.357 1.00 0.00 C ATOM 636 O ILE A 41 -1.627 1.072 -2.822 1.00 0.00 O ATOM 637 CB ILE A 41 -0.357 -1.904 -3.502 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.320 -3.409 -3.236 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.082 -1.410 -3.717 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.728 -3.991 -3.379 1.00 0.00 C ATOM 0 H ILE A 41 -2.879 -1.469 -3.233 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.579 -1.596 -1.386 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.939 -1.677 -4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.358 -3.896 -3.937 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.064 -3.602 -2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.520 -1.926 -4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.074 -0.337 -3.907 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.674 -1.616 -2.826 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.699 -5.064 -3.189 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.394 -3.513 -2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.095 -3.811 -4.389 1.00 0.00 H new ATOM 652 N PHE A 42 0.387 0.726 -1.878 1.00 0.00 N ATOM 653 CA PHE A 42 0.736 2.141 -1.878 1.00 0.00 C ATOM 654 C PHE A 42 2.011 2.372 -2.678 1.00 0.00 C ATOM 655 O PHE A 42 3.032 1.727 -2.443 1.00 0.00 O ATOM 656 CB PHE A 42 0.961 2.639 -0.449 1.00 0.00 C ATOM 657 CG PHE A 42 -0.367 2.818 0.242 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.029 1.712 0.783 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.932 4.092 0.345 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.259 1.881 1.431 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.161 4.263 0.990 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.825 3.158 1.533 1.00 0.00 C ATOM 0 H PHE A 42 1.101 0.111 -1.488 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.090 2.689 -2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.575 1.927 0.102 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.504 3.584 -0.464 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.592 0.728 0.701 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.419 4.945 -0.074 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.770 1.028 1.851 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.597 5.248 1.069 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.774 3.290 2.031 1.00 0.00 H new ATOM 672 N LEU A 43 1.944 3.305 -3.620 1.00 0.00 N ATOM 673 CA LEU A 43 3.105 3.620 -4.446 1.00 0.00 C ATOM 674 C LEU A 43 3.824 4.839 -3.880 1.00 0.00 C ATOM 675 O LEU A 43 3.375 5.971 -4.054 1.00 0.00 O ATOM 676 CB LEU A 43 2.691 3.919 -5.895 1.00 0.00 C ATOM 677 CG LEU A 43 1.417 3.212 -6.382 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.214 4.143 -6.209 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.566 2.844 -7.864 1.00 0.00 C ATOM 0 H LEU A 43 1.109 3.852 -3.830 1.00 0.00 H new ATOM 0 HA LEU A 43 3.766 2.753 -4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.550 4.995 -5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.514 3.640 -6.554 1.00 0.00 H new ATOM 0 HG LEU A 43 1.263 2.306 -5.796 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.689 3.639 -6.555 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.103 4.403 -5.156 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.369 5.051 -6.792 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.661 2.343 -8.207 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.723 3.750 -8.450 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.420 2.178 -7.989 1.00 0.00 H new ATOM 691 N THR A 44 4.943 4.604 -3.197 1.00 0.00 N ATOM 692 CA THR A 44 5.695 5.707 -2.618 1.00 0.00 C ATOM 693 C THR A 44 6.238 6.606 -3.725 1.00 0.00 C ATOM 694 O THR A 44 6.236 6.235 -4.899 1.00 0.00 O ATOM 695 CB THR A 44 6.861 5.178 -1.784 1.00 0.00 C ATOM 696 OG1 THR A 44 7.772 4.502 -2.634 1.00 0.00 O ATOM 697 CG2 THR A 44 6.336 4.212 -0.720 1.00 0.00 C ATOM 0 H THR A 44 5.340 3.678 -3.035 1.00 0.00 H new ATOM 0 HA THR A 44 5.026 6.280 -1.976 1.00 0.00 H new ATOM 0 HB THR A 44 7.367 6.009 -1.293 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.275 3.966 -3.287 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.170 3.836 -0.127 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.634 4.734 -0.070 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.830 3.377 -1.205 1.00 0.00 H new ATOM 705 N LYS A 45 6.701 7.792 -3.342 1.00 0.00 N ATOM 706 CA LYS A 45 7.242 8.739 -4.316 1.00 0.00 C ATOM 707 C LYS A 45 8.419 8.118 -5.067 1.00 0.00 C ATOM 708 O LYS A 45 8.419 8.040 -6.296 1.00 0.00 O ATOM 709 CB LYS A 45 7.715 10.015 -3.616 1.00 0.00 C ATOM 710 CG LYS A 45 6.500 10.827 -3.157 1.00 0.00 C ATOM 711 CD LYS A 45 6.818 11.521 -1.831 1.00 0.00 C ATOM 712 CE LYS A 45 7.324 12.939 -2.104 1.00 0.00 C ATOM 713 NZ LYS A 45 6.168 13.879 -2.145 1.00 0.00 N ATOM 0 H LYS A 45 6.714 8.119 -2.376 1.00 0.00 H new ATOM 0 HA LYS A 45 6.449 8.985 -5.022 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.341 9.762 -2.760 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.327 10.609 -4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.238 11.567 -3.913 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.636 10.173 -3.039 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.927 11.556 -1.204 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.571 10.954 -1.283 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.026 13.242 -1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.864 12.968 -3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.511 14.843 -2.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.514 13.593 -2.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.671 13.858 -1.232 1.00 0.00 H new ATOM 727 N ARG A 46 9.419 7.683 -4.310 1.00 0.00 N ATOM 728 CA ARG A 46 10.605 7.069 -4.906 1.00 0.00 C ATOM 729 C ARG A 46 10.979 5.753 -4.211 1.00 0.00 C ATOM 730 O ARG A 46 11.990 5.137 -4.546 1.00 0.00 O ATOM 731 CB ARG A 46 11.790 8.022 -4.795 1.00 0.00 C ATOM 732 CG ARG A 46 12.953 7.498 -5.639 1.00 0.00 C ATOM 733 CD ARG A 46 13.769 8.676 -6.173 1.00 0.00 C ATOM 734 NE ARG A 46 15.129 8.250 -6.514 1.00 0.00 N ATOM 735 CZ ARG A 46 15.390 7.488 -7.585 1.00 0.00 C ATOM 736 NH1 ARG A 46 14.430 7.083 -8.384 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.622 7.140 -7.838 1.00 0.00 N ATOM 0 H ARG A 46 9.436 7.742 -3.292 1.00 0.00 H new ATOM 0 HA ARG A 46 10.370 6.860 -5.950 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.502 9.017 -5.133 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.097 8.116 -3.753 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.587 6.846 -5.038 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.574 6.899 -6.467 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.281 9.093 -7.054 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.807 9.468 -5.425 1.00 0.00 H new ATOM 0 HE ARG A 46 15.902 8.543 -5.917 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.463 7.348 -8.195 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.651 6.504 -9.194 1.00 0.00 H new ATOM 0 HH21 ARG A 46 17.375 7.448 -7.223 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.832 6.560 -8.651 1.00 0.00 H new ATOM 751 N GLY A 47 10.175 5.331 -3.233 1.00 0.00 N ATOM 752 CA GLY A 47 10.464 4.099 -2.509 1.00 0.00 C ATOM 753 C GLY A 47 10.009 2.872 -3.291 1.00 0.00 C ATOM 754 O GLY A 47 10.586 2.522 -4.321 1.00 0.00 O ATOM 0 H GLY A 47 9.332 5.818 -2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.535 4.032 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.965 4.120 -1.540 1.00 0.00 H new ATOM 758 N ARG A 48 8.970 2.215 -2.780 1.00 0.00 N ATOM 759 CA ARG A 48 8.447 1.014 -3.427 1.00 0.00 C ATOM 760 C ARG A 48 6.966 0.835 -3.101 1.00 0.00 C ATOM 761 O ARG A 48 6.337 1.709 -2.504 1.00 0.00 O ATOM 762 CB ARG A 48 9.228 -0.221 -2.954 1.00 0.00 C ATOM 763 CG ARG A 48 10.268 -0.611 -4.008 1.00 0.00 C ATOM 764 CD ARG A 48 10.775 -2.025 -3.726 1.00 0.00 C ATOM 765 NE ARG A 48 9.741 -3.017 -4.032 1.00 0.00 N ATOM 766 CZ ARG A 48 9.920 -4.327 -3.808 1.00 0.00 C ATOM 767 NH1 ARG A 48 11.041 -4.784 -3.301 1.00 0.00 N ATOM 768 NH2 ARG A 48 8.963 -5.163 -4.101 1.00 0.00 N ATOM 0 H ARG A 48 8.478 2.490 -1.930 1.00 0.00 H new ATOM 0 HA ARG A 48 8.563 1.125 -4.505 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.720 -0.010 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.543 -1.051 -2.780 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.827 -0.563 -5.004 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.099 0.094 -3.993 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.665 -2.224 -4.324 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.069 -2.109 -2.680 1.00 0.00 H new ATOM 0 HE ARG A 48 8.856 -2.701 -4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 48 11.796 -4.139 -3.070 1.00 0.00 H new ATOM 0 HH12 ARG A 48 11.157 -5.784 -3.138 1.00 0.00 H new ATOM 0 HH21 ARG A 48 8.088 -4.819 -4.497 1.00 0.00 H new ATOM 0 HH22 ARG A 48 9.089 -6.161 -3.934 1.00 0.00 H new ATOM 782 N GLN A 49 6.420 -0.316 -3.489 1.00 0.00 N ATOM 783 CA GLN A 49 5.021 -0.610 -3.225 1.00 0.00 C ATOM 784 C GLN A 49 4.838 -1.064 -1.780 1.00 0.00 C ATOM 785 O GLN A 49 5.772 -1.560 -1.150 1.00 0.00 O ATOM 786 CB GLN A 49 4.528 -1.707 -4.163 1.00 0.00 C ATOM 787 CG GLN A 49 4.611 -1.225 -5.615 1.00 0.00 C ATOM 788 CD GLN A 49 3.793 0.052 -5.804 1.00 0.00 C ATOM 789 OE1 GLN A 49 2.878 0.333 -5.031 1.00 0.00 O ATOM 790 NE2 GLN A 49 4.078 0.853 -6.795 1.00 0.00 N ATOM 0 H GLN A 49 6.924 -1.052 -3.983 1.00 0.00 H new ATOM 0 HA GLN A 49 4.442 0.298 -3.393 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.130 -2.606 -4.034 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.500 -1.974 -3.917 1.00 0.00 H new ATOM 0 HG2 GLN A 49 5.651 -1.041 -5.884 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.242 -2.002 -6.284 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.836 0.621 -7.436 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.542 1.711 -6.928 1.00 0.00 H new ATOM 799 N VAL A 50 3.628 -0.886 -1.257 1.00 0.00 N ATOM 800 CA VAL A 50 3.343 -1.281 0.121 1.00 0.00 C ATOM 801 C VAL A 50 1.890 -1.733 0.263 1.00 0.00 C ATOM 802 O VAL A 50 0.959 -0.950 0.076 1.00 0.00 O ATOM 803 CB VAL A 50 3.604 -0.104 1.075 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.300 -0.509 2.528 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.072 0.316 0.961 1.00 0.00 C ATOM 0 H VAL A 50 2.839 -0.477 -1.757 1.00 0.00 H new ATOM 0 HA VAL A 50 4.000 -2.111 0.378 1.00 0.00 H new ATOM 0 HB VAL A 50 2.953 0.726 0.801 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.490 0.337 3.189 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.255 -0.807 2.612 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.939 -1.344 2.814 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.265 1.151 1.635 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.713 -0.524 1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.285 0.620 -0.064 1.00 0.00 H new ATOM 815 N CYS A 51 1.714 -3.003 0.617 1.00 0.00 N ATOM 816 CA CYS A 51 0.377 -3.554 0.807 1.00 0.00 C ATOM 817 C CYS A 51 -0.168 -3.121 2.162 1.00 0.00 C ATOM 818 O CYS A 51 0.512 -3.246 3.182 1.00 0.00 O ATOM 819 CB CYS A 51 0.416 -5.084 0.757 1.00 0.00 C ATOM 820 SG CYS A 51 1.072 -5.623 -0.841 1.00 0.00 S ATOM 0 H CYS A 51 2.474 -3.665 0.777 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.265 -3.183 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.038 -5.469 1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.585 -5.488 0.905 1.00 0.00 H new ATOM 825 N ALA A 52 -1.394 -2.605 2.172 1.00 0.00 N ATOM 826 CA ALA A 52 -1.994 -2.158 3.426 1.00 0.00 C ATOM 827 C ALA A 52 -3.514 -2.254 3.370 1.00 0.00 C ATOM 828 O ALA A 52 -4.148 -1.786 2.424 1.00 0.00 O ATOM 829 CB ALA A 52 -1.589 -0.712 3.725 1.00 0.00 C ATOM 0 H ALA A 52 -1.981 -2.487 1.346 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.629 -2.810 4.220 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.044 -0.393 4.663 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.504 -0.648 3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.930 -0.064 2.918 1.00 0.00 H new ATOM 835 N ASP A 53 -4.089 -2.859 4.404 1.00 0.00 N ATOM 836 CA ASP A 53 -5.539 -3.006 4.478 1.00 0.00 C ATOM 837 C ASP A 53 -6.159 -1.739 5.057 1.00 0.00 C ATOM 838 O ASP A 53 -5.685 -1.199 6.056 1.00 0.00 O ATOM 839 CB ASP A 53 -5.915 -4.195 5.364 1.00 0.00 C ATOM 840 CG ASP A 53 -5.740 -5.492 4.581 1.00 0.00 C ATOM 841 OD1 ASP A 53 -5.992 -5.480 3.387 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.360 -6.480 5.188 1.00 0.00 O ATOM 0 H ASP A 53 -3.580 -3.252 5.195 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.918 -3.177 3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.288 -4.209 6.256 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.947 -4.098 5.701 1.00 0.00 H new ATOM 847 N LYS A 54 -7.226 -1.268 4.417 1.00 0.00 N ATOM 848 CA LYS A 54 -7.907 -0.057 4.875 1.00 0.00 C ATOM 849 C LYS A 54 -8.372 -0.199 6.326 1.00 0.00 C ATOM 850 O LYS A 54 -8.581 0.795 7.021 1.00 0.00 O ATOM 851 CB LYS A 54 -9.120 0.241 3.992 1.00 0.00 C ATOM 852 CG LYS A 54 -9.673 1.626 4.332 1.00 0.00 C ATOM 853 CD LYS A 54 -10.981 1.855 3.573 1.00 0.00 C ATOM 854 CE LYS A 54 -11.336 3.342 3.606 1.00 0.00 C ATOM 855 NZ LYS A 54 -12.448 3.608 2.650 1.00 0.00 N ATOM 0 H LYS A 54 -7.635 -1.700 3.589 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.193 0.764 4.810 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.836 0.200 2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.889 -0.516 4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.844 1.707 5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -8.947 2.394 4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.879 1.517 2.542 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.782 1.269 4.023 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.631 3.634 4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.464 3.941 3.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.690 4.619 2.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.150 3.344 1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.281 3.047 2.921 1.00 0.00 H new ATOM 869 N SER A 55 -8.531 -1.445 6.780 1.00 0.00 N ATOM 870 CA SER A 55 -8.970 -1.699 8.152 1.00 0.00 C ATOM 871 C SER A 55 -8.026 -1.039 9.158 1.00 0.00 C ATOM 872 O SER A 55 -8.432 -0.671 10.261 1.00 0.00 O ATOM 873 CB SER A 55 -9.016 -3.203 8.426 1.00 0.00 C ATOM 874 OG SER A 55 -8.047 -3.856 7.616 1.00 0.00 O ATOM 0 H SER A 55 -8.364 -2.284 6.224 1.00 0.00 H new ATOM 0 HA SER A 55 -9.967 -1.274 8.266 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.818 -3.399 9.480 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.010 -3.594 8.210 1.00 0.00 H new ATOM 0 HG SER A 55 -8.072 -4.820 7.790 1.00 0.00 H new ATOM 880 N LYS A 56 -6.762 -0.889 8.765 1.00 0.00 N ATOM 881 CA LYS A 56 -5.769 -0.268 9.639 1.00 0.00 C ATOM 882 C LYS A 56 -6.177 1.164 9.972 1.00 0.00 C ATOM 883 O LYS A 56 -7.269 1.610 9.620 1.00 0.00 O ATOM 884 CB LYS A 56 -4.396 -0.253 8.963 1.00 0.00 C ATOM 885 CG LYS A 56 -4.000 -1.679 8.576 1.00 0.00 C ATOM 886 CD LYS A 56 -3.178 -2.305 9.705 1.00 0.00 C ATOM 887 CE LYS A 56 -3.467 -3.806 9.775 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.340 -4.271 11.185 1.00 0.00 N ATOM 0 H LYS A 56 -6.404 -1.186 7.857 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.713 -0.853 10.557 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.422 0.381 8.077 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.652 0.172 9.637 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.892 -2.277 8.387 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.421 -1.669 7.653 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.115 -2.136 9.532 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.425 -1.832 10.655 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.470 -4.012 9.402 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.772 -4.351 9.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.536 -5.291 11.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.374 -4.088 11.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.020 -3.759 11.782 1.00 0.00 H new ATOM 902 N ASP A 57 -5.291 1.880 10.658 1.00 0.00 N ATOM 903 CA ASP A 57 -5.576 3.262 11.034 1.00 0.00 C ATOM 904 C ASP A 57 -4.753 4.232 10.193 1.00 0.00 C ATOM 905 O ASP A 57 -5.266 5.241 9.708 1.00 0.00 O ATOM 906 CB ASP A 57 -5.264 3.493 12.515 1.00 0.00 C ATOM 907 CG ASP A 57 -3.839 3.039 12.815 1.00 0.00 C ATOM 908 OD1 ASP A 57 -2.927 3.807 12.560 1.00 0.00 O ATOM 909 OD2 ASP A 57 -3.682 1.928 13.296 1.00 0.00 O ATOM 0 H ASP A 57 -4.381 1.533 10.962 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.636 3.442 10.855 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.379 4.549 12.761 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.970 2.942 13.136 1.00 0.00 H new ATOM 914 N TRP A 58 -3.471 3.920 10.022 1.00 0.00 N ATOM 915 CA TRP A 58 -2.597 4.783 9.233 1.00 0.00 C ATOM 916 C TRP A 58 -2.907 4.648 7.744 1.00 0.00 C ATOM 917 O TRP A 58 -2.700 5.580 6.967 1.00 0.00 O ATOM 918 CB TRP A 58 -1.119 4.460 9.487 1.00 0.00 C ATOM 919 CG TRP A 58 -0.811 3.033 9.140 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.947 1.981 9.980 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.289 2.493 7.892 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.544 0.830 9.326 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.131 1.094 8.033 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.057 3.076 6.662 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.356 0.302 6.988 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.546 2.285 5.611 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.696 0.902 5.773 1.00 0.00 C ATOM 0 H TRP A 58 -3.021 3.092 10.411 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.784 5.811 9.544 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.491 5.125 8.894 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.878 4.643 10.534 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.311 2.031 10.996 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.551 -0.099 9.746 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.054 4.141 6.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.468 -0.764 7.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.809 2.746 4.670 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.074 0.300 4.960 1.00 0.00 H new ATOM 938 N VAL A 59 -3.419 3.483 7.354 1.00 0.00 N ATOM 939 CA VAL A 59 -3.767 3.248 5.957 1.00 0.00 C ATOM 940 C VAL A 59 -5.048 3.999 5.601 1.00 0.00 C ATOM 941 O VAL A 59 -5.224 4.448 4.470 1.00 0.00 O ATOM 942 CB VAL A 59 -3.957 1.751 5.702 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.222 1.503 4.215 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.684 1.012 6.118 1.00 0.00 C ATOM 0 H VAL A 59 -3.600 2.696 7.978 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.953 3.613 5.330 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.807 1.390 6.280 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.356 0.435 4.042 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.124 2.035 3.912 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.375 1.862 3.630 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.809 -0.056 5.940 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.841 1.381 5.533 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.493 1.184 7.177 1.00 0.00 H new ATOM 954 N LYS A 60 -5.935 4.133 6.583 1.00 0.00 N ATOM 955 CA LYS A 60 -7.195 4.837 6.363 1.00 0.00 C ATOM 956 C LYS A 60 -6.936 6.320 6.112 1.00 0.00 C ATOM 957 O LYS A 60 -7.550 6.935 5.239 1.00 0.00 O ATOM 958 CB LYS A 60 -8.109 4.689 7.581 1.00 0.00 C ATOM 959 CG LYS A 60 -9.543 5.051 7.190 1.00 0.00 C ATOM 960 CD LYS A 60 -10.461 4.881 8.403 1.00 0.00 C ATOM 961 CE LYS A 60 -11.829 5.496 8.098 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.739 5.282 9.259 1.00 0.00 N ATOM 0 H LYS A 60 -5.808 3.769 7.527 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.680 4.399 5.491 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.070 3.666 7.956 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.766 5.337 8.387 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.585 6.079 6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.880 4.413 6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.571 3.824 8.644 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.021 5.362 9.276 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.724 6.562 7.896 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.252 5.042 7.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.669 5.700 9.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.848 4.262 9.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.336 5.735 10.104 1.00 0.00 H new ATOM 976 N LYS A 61 -6.018 6.887 6.891 1.00 0.00 N ATOM 977 CA LYS A 61 -5.680 8.300 6.750 1.00 0.00 C ATOM 978 C LYS A 61 -5.117 8.581 5.361 1.00 0.00 C ATOM 979 O LYS A 61 -5.468 9.574 4.723 1.00 0.00 O ATOM 980 CB LYS A 61 -4.645 8.712 7.799 1.00 0.00 C ATOM 981 CG LYS A 61 -5.333 8.879 9.156 1.00 0.00 C ATOM 982 CD LYS A 61 -5.734 10.343 9.348 1.00 0.00 C ATOM 983 CE LYS A 61 -6.296 10.537 10.758 1.00 0.00 C ATOM 984 NZ LYS A 61 -6.260 11.983 11.112 1.00 0.00 N ATOM 0 H LYS A 61 -5.500 6.395 7.619 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.593 8.877 6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -3.861 7.958 7.867 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -4.165 9.646 7.505 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.214 8.239 9.210 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -4.663 8.566 9.957 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.870 10.991 9.197 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.480 10.627 8.605 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -7.319 10.165 10.808 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.712 9.961 11.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.642 12.115 12.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.278 12.324 11.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -6.835 12.521 10.433 1.00 0.00 H new ATOM 998 N LEU A 62 -4.243 7.692 4.893 1.00 0.00 N ATOM 999 CA LEU A 62 -3.641 7.854 3.570 1.00 0.00 C ATOM 1000 C LEU A 62 -4.716 7.858 2.495 1.00 0.00 C ATOM 1001 O LEU A 62 -4.682 8.655 1.562 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.670 6.716 3.274 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.437 6.658 4.177 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -1.011 5.199 4.362 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.294 7.445 3.530 1.00 0.00 C ATOM 0 H LEU A 62 -3.938 6.862 5.402 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.105 8.803 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.207 5.771 3.358 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.339 6.803 2.239 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.675 7.094 5.147 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.132 5.155 5.005 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.825 4.638 4.821 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.772 4.764 3.392 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.585 7.404 4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.055 7.009 2.560 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.597 8.483 3.396 1.00 0.00 H new ATOM 1017 N MET A 63 -5.675 6.950 2.641 1.00 0.00 N ATOM 1018 CA MET A 63 -6.775 6.840 1.679 1.00 0.00 C ATOM 1019 C MET A 63 -7.475 8.186 1.497 1.00 0.00 C ATOM 1020 O MET A 63 -7.856 8.562 0.388 1.00 0.00 O ATOM 1021 CB MET A 63 -7.803 5.813 2.155 1.00 0.00 C ATOM 1022 CG MET A 63 -7.235 4.401 1.979 1.00 0.00 C ATOM 1023 SD MET A 63 -8.569 3.255 1.542 1.00 0.00 S ATOM 1024 CE MET A 63 -7.925 2.775 -0.079 1.00 0.00 C ATOM 0 H MET A 63 -5.717 6.281 3.410 1.00 0.00 H new ATOM 0 HA MET A 63 -6.349 6.521 0.728 1.00 0.00 H new ATOM 0 HB2 MET A 63 -8.050 5.989 3.202 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.727 5.918 1.587 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.472 4.400 1.200 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.751 4.076 2.900 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.735 2.375 -0.689 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.496 3.647 -0.573 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.155 2.013 0.046 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.637 8.904 2.603 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.290 10.210 2.563 1.00 0.00 C ATOM 1036 C GLN A 64 -7.288 11.302 2.196 1.00 0.00 C ATOM 1037 O GLN A 64 -7.640 12.301 1.567 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.910 10.540 3.923 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.784 11.789 3.797 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.675 11.913 5.027 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -10.694 12.954 5.685 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.423 10.904 5.382 1.00 0.00 N ATOM 0 H GLN A 64 -7.329 8.609 3.530 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.073 10.169 1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.508 9.699 4.276 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.126 10.705 4.661 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.158 12.675 3.698 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.395 11.728 2.897 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.408 10.042 4.838 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.023 10.978 6.204 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.035 11.104 2.599 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.986 12.080 2.311 1.00 0.00 C ATOM 1053 C GLN A 65 -4.611 12.053 0.833 1.00 0.00 C ATOM 1054 O GLN A 65 -4.296 13.083 0.237 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.742 11.780 3.149 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.867 12.460 4.516 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.045 13.746 4.530 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.057 13.850 5.256 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -3.400 14.741 3.763 1.00 0.00 N ATOM 0 H GLN A 65 -5.723 10.285 3.121 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.369 13.069 2.563 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.628 10.703 3.276 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.850 12.137 2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.913 12.684 4.727 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.520 11.787 5.300 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.219 14.654 3.161 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -2.858 15.605 3.765 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.647 10.860 0.248 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.311 10.697 -1.162 1.00 0.00 C ATOM 1070 C LEU A 66 -5.566 10.320 -1.950 1.00 0.00 C ATOM 1071 O LEU A 66 -6.443 9.635 -1.424 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.262 9.597 -1.342 1.00 0.00 C ATOM 1073 CG LEU A 66 -2.203 9.516 -0.236 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.358 8.255 -0.428 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.301 10.752 -0.302 1.00 0.00 C ATOM 0 H LEU A 66 -4.904 9.996 0.725 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.907 11.640 -1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.773 8.636 -1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.757 9.751 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.695 9.477 0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.605 8.198 0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -2.000 7.376 -0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.865 8.292 -1.400 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.548 10.695 0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.809 10.792 -1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.903 11.650 -0.163 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.678 10.747 -3.216 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.857 10.415 -4.030 1.00 0.00 C ATOM 1089 C PRO A 67 -6.800 8.973 -4.544 1.00 0.00 C ATOM 1090 O PRO A 67 -7.367 8.071 -3.929 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.780 11.442 -5.159 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.325 11.879 -5.261 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.660 11.569 -3.915 1.00 0.00 C ATOM 0 HA PRO A 67 -7.797 10.461 -3.480 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.120 11.008 -6.099 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.426 12.295 -4.950 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.821 11.350 -6.070 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.258 12.943 -5.486 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.723 11.026 -4.044 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.428 12.479 -3.362 1.00 0.00 H new ATOM 1101 N VAL A 68 -6.097 8.754 -5.662 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.965 7.409 -6.223 1.00 0.00 C ATOM 1103 C VAL A 68 -5.169 7.474 -7.535 1.00 0.00 C ATOM 1104 O VAL A 68 -5.355 8.383 -8.344 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.373 6.749 -6.415 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.809 6.669 -7.889 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.349 5.337 -5.824 1.00 0.00 C ATOM 0 H VAL A 68 -5.617 9.483 -6.189 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.414 6.776 -5.528 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.096 7.382 -5.901 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.792 6.202 -7.953 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.856 7.674 -8.309 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.088 6.075 -8.450 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.326 4.871 -5.954 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.592 4.742 -6.335 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.112 5.391 -4.762 1.00 0.00 H new ATOM 1117 N THR A 69 -4.287 6.500 -7.731 1.00 0.00 N ATOM 1118 CA THR A 69 -3.474 6.459 -8.942 1.00 0.00 C ATOM 1119 C THR A 69 -4.132 5.575 -9.995 1.00 0.00 C ATOM 1120 O THR A 69 -4.776 4.575 -9.675 1.00 0.00 O ATOM 1121 CB THR A 69 -2.078 5.913 -8.633 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.352 5.763 -9.844 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.201 4.557 -7.938 1.00 0.00 C ATOM 0 H THR A 69 -4.117 5.737 -7.076 1.00 0.00 H new ATOM 0 HA THR A 69 -3.388 7.476 -9.324 1.00 0.00 H new ATOM 0 HB THR A 69 -1.552 6.607 -7.978 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.457 5.415 -9.648 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.206 4.169 -7.718 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.758 4.674 -7.009 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.726 3.860 -8.591 1.00 0.00 H new