USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 346 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 32 CYS SG : rot -171:sc= 0.326 USER MOD Set 1.2: A 34 ASN : amide:sc= -1.32 K(o=3.3,f=-2.5!) USER MOD Set 1.3: A 37 CYS SG : rot 94:sc= 1.31 USER MOD Set 1.4: A 59 CYS SG : rot -74:sc= 0.49 USER MOD Set 1.5: A 62 CYS SG : rot 59:sc= 2.52 USER MOD Set 2.1: A 19 CYS SG : rot 170:sc= -0.427 USER MOD Set 2.2: A 21 CYS SG : rot 141:sc= 0.445 USER MOD Set 2.3: A 43 HIS : no HD1:sc= -0.525 X(o=-0.64,f=-0.88) USER MOD Set 2.4: A 46 CYS SG : rot -149:sc= -0.131 USER MOD Set 3.1: A 17 THR OG1 : rot -170:sc= 0 USER MOD Set 3.2: A 22 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.061) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 20:sc= 1.06 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 171:sc= -0.262 (180deg=-0.426) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0166 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.168) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 180 N PRO A 16 -3.353 15.328 -2.854 1.00 0.00 N ATOM 181 CA PRO A 16 -4.112 14.075 -2.897 1.00 0.00 C ATOM 182 C PRO A 16 -3.363 12.920 -2.240 1.00 0.00 C ATOM 183 O PRO A 16 -2.151 12.779 -2.404 1.00 0.00 O ATOM 184 CB PRO A 16 -4.285 13.816 -4.395 1.00 0.00 C ATOM 185 CG PRO A 16 -3.142 14.523 -5.037 1.00 0.00 C ATOM 186 CD PRO A 16 -2.875 15.734 -4.187 1.00 0.00 C ATOM 0 HA PRO A 16 -5.053 14.150 -2.352 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.265 12.749 -4.617 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.240 14.199 -4.755 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.263 13.880 -5.087 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.385 14.810 -6.060 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.815 15.989 -4.173 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.409 16.610 -4.556 1.00 0.00 H new ATOM 194 N THR A 17 -4.092 12.095 -1.495 1.00 0.00 N ATOM 195 CA THR A 17 -3.496 10.954 -0.812 1.00 0.00 C ATOM 196 C THR A 17 -4.066 9.641 -1.338 1.00 0.00 C ATOM 197 O THR A 17 -5.162 9.608 -1.897 1.00 0.00 O ATOM 198 CB THR A 17 -3.725 11.026 0.709 1.00 0.00 C ATOM 199 OG1 THR A 17 -5.127 10.969 0.997 1.00 0.00 O ATOM 200 CG2 THR A 17 -3.136 12.306 1.284 1.00 0.00 C ATOM 0 H THR A 17 -5.096 12.196 -1.349 1.00 0.00 H new ATOM 0 HA THR A 17 -2.425 10.990 -1.012 1.00 0.00 H new ATOM 0 HB THR A 17 -3.225 10.174 1.170 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.275 11.173 1.944 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.310 12.335 2.360 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.064 12.333 1.089 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.612 13.168 0.816 1.00 0.00 H new ATOM 208 N TYR A 18 -3.314 8.561 -1.155 1.00 0.00 N ATOM 209 CA TYR A 18 -3.744 7.244 -1.613 1.00 0.00 C ATOM 210 C TYR A 18 -3.586 6.205 -0.507 1.00 0.00 C ATOM 211 O TYR A 18 -4.567 5.774 0.100 1.00 0.00 O ATOM 212 CB TYR A 18 -2.940 6.822 -2.844 1.00 0.00 C ATOM 213 CG TYR A 18 -3.045 7.793 -3.998 1.00 0.00 C ATOM 214 CD1 TYR A 18 -2.518 9.075 -3.902 1.00 0.00 C ATOM 215 CD2 TYR A 18 -3.672 7.429 -5.183 1.00 0.00 C ATOM 216 CE1 TYR A 18 -2.612 9.967 -4.954 1.00 0.00 C ATOM 217 CE2 TYR A 18 -3.769 8.313 -6.240 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.238 9.581 -6.121 1.00 0.00 C ATOM 219 OH TYR A 18 -3.334 10.465 -7.171 1.00 0.00 O ATOM 0 H TYR A 18 -2.405 8.571 -0.693 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.799 7.306 -1.880 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.892 6.715 -2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.283 5.841 -3.173 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.027 9.380 -2.990 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.091 6.438 -5.279 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.198 10.960 -4.863 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.258 8.013 -7.155 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.802 10.036 -7.918 1.00 0.00 H new ATOM 229 N CYS A 19 -2.345 5.807 -0.251 1.00 0.00 N ATOM 230 CA CYS A 19 -2.055 4.818 0.781 1.00 0.00 C ATOM 231 C CYS A 19 -2.658 5.236 2.119 1.00 0.00 C ATOM 232 O CYS A 19 -2.944 6.413 2.343 1.00 0.00 O ATOM 233 CB CYS A 19 -0.544 4.630 0.926 1.00 0.00 C ATOM 234 SG CYS A 19 -0.068 3.239 2.002 1.00 0.00 S ATOM 0 H CYS A 19 -1.523 6.154 -0.744 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.505 3.872 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.111 4.475 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.111 5.548 1.324 1.00 0.00 H new ATOM 0 HG CYS A 19 1.210 3.025 1.895 1.00 0.00 H new ATOM 239 N LEU A 20 -2.848 4.265 3.005 1.00 0.00 N ATOM 240 CA LEU A 20 -3.416 4.531 4.322 1.00 0.00 C ATOM 241 C LEU A 20 -2.658 5.652 5.026 1.00 0.00 C ATOM 242 O LEU A 20 -3.245 6.448 5.759 1.00 0.00 O ATOM 243 CB LEU A 20 -3.386 3.264 5.178 1.00 0.00 C ATOM 244 CG LEU A 20 -3.946 1.999 4.524 1.00 0.00 C ATOM 245 CD1 LEU A 20 -2.856 1.269 3.755 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.564 1.086 5.573 1.00 0.00 C ATOM 0 H LEU A 20 -2.617 3.286 2.835 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.451 4.846 4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.354 3.071 5.470 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.946 3.454 6.093 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.725 2.291 3.820 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.272 0.372 3.297 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.459 1.922 2.978 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.054 0.989 4.438 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.957 0.191 5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.804 0.801 6.301 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.374 1.610 6.080 1.00 0.00 H new ATOM 258 N CYS A 21 -1.350 5.710 4.796 1.00 0.00 N ATOM 259 CA CYS A 21 -0.511 6.733 5.406 1.00 0.00 C ATOM 260 C CYS A 21 -1.112 8.121 5.204 1.00 0.00 C ATOM 261 O CYS A 21 -0.796 9.059 5.937 1.00 0.00 O ATOM 262 CB CYS A 21 0.900 6.685 4.815 1.00 0.00 C ATOM 263 SG CYS A 21 1.751 5.092 5.050 1.00 0.00 S ATOM 0 H CYS A 21 -0.849 5.060 4.191 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.456 6.532 6.476 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.843 6.900 3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.499 7.475 5.268 1.00 0.00 H new ATOM 0 HG CYS A 21 2.422 4.796 3.977 1.00 0.00 H new ATOM 268 N HIS A 22 -1.980 8.244 4.205 1.00 0.00 N ATOM 269 CA HIS A 22 -2.626 9.517 3.906 1.00 0.00 C ATOM 270 C HIS A 22 -1.596 10.571 3.511 1.00 0.00 C ATOM 271 O HIS A 22 -1.618 11.693 4.014 1.00 0.00 O ATOM 272 CB HIS A 22 -3.429 10.001 5.114 1.00 0.00 C ATOM 273 CG HIS A 22 -4.734 9.288 5.291 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.711 9.254 4.318 1.00 0.00 N ATOM 275 CD2 HIS A 22 -5.221 8.578 6.335 1.00 0.00 C ATOM 276 CE1 HIS A 22 -6.742 8.555 4.757 1.00 0.00 C ATOM 277 NE2 HIS A 22 -6.470 8.133 5.978 1.00 0.00 N ATOM 0 H HIS A 22 -2.252 7.478 3.589 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.303 9.363 3.066 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.829 9.871 6.014 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.619 11.069 5.009 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.720 8.395 7.274 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.653 8.361 4.210 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.087 7.568 6.561 1.00 0.00 H new ATOM 286 N GLN A 23 -0.694 10.199 2.608 1.00 0.00 N ATOM 287 CA GLN A 23 0.345 11.112 2.146 1.00 0.00 C ATOM 288 C GLN A 23 0.318 11.245 0.627 1.00 0.00 C ATOM 289 O GLN A 23 -0.487 10.604 -0.048 1.00 0.00 O ATOM 290 CB GLN A 23 1.721 10.624 2.603 1.00 0.00 C ATOM 291 CG GLN A 23 2.034 10.956 4.053 1.00 0.00 C ATOM 292 CD GLN A 23 2.722 12.298 4.209 1.00 0.00 C ATOM 293 OE1 GLN A 23 2.101 13.284 4.609 1.00 0.00 O ATOM 294 NE2 GLN A 23 4.011 12.344 3.894 1.00 0.00 N ATOM 0 H GLN A 23 -0.662 9.273 2.182 1.00 0.00 H new ATOM 0 HA GLN A 23 0.152 12.093 2.581 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.778 9.544 2.466 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.485 11.067 1.964 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.109 10.957 4.629 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.669 10.175 4.472 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.486 11.503 3.567 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.526 13.220 3.979 1.00 0.00 H new ATOM 303 N VAL A 24 1.203 12.083 0.096 1.00 0.00 N ATOM 304 CA VAL A 24 1.281 12.299 -1.344 1.00 0.00 C ATOM 305 C VAL A 24 1.949 11.120 -2.042 1.00 0.00 C ATOM 306 O VAL A 24 2.557 10.267 -1.396 1.00 0.00 O ATOM 307 CB VAL A 24 2.059 13.587 -1.676 1.00 0.00 C ATOM 308 CG1 VAL A 24 1.540 14.753 -0.849 1.00 0.00 C ATOM 309 CG2 VAL A 24 3.549 13.382 -1.449 1.00 0.00 C ATOM 0 H VAL A 24 1.875 12.623 0.641 1.00 0.00 H new ATOM 0 HA VAL A 24 0.257 12.398 -1.705 1.00 0.00 H new ATOM 0 HB VAL A 24 1.904 13.823 -2.729 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.102 15.654 -1.097 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.484 14.912 -1.067 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.662 14.530 0.211 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.083 14.301 -1.688 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.726 13.121 -0.406 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.907 12.577 -2.090 1.00 0.00 H new ATOM 319 N SER A 25 1.832 11.079 -3.365 1.00 0.00 N ATOM 320 CA SER A 25 2.422 10.002 -4.152 1.00 0.00 C ATOM 321 C SER A 25 3.945 10.052 -4.084 1.00 0.00 C ATOM 322 O SER A 25 4.585 10.825 -4.797 1.00 0.00 O ATOM 323 CB SER A 25 1.962 10.095 -5.608 1.00 0.00 C ATOM 324 OG SER A 25 2.123 8.854 -6.274 1.00 0.00 O ATOM 0 H SER A 25 1.334 11.779 -3.915 1.00 0.00 H new ATOM 0 HA SER A 25 2.088 9.053 -3.733 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.915 10.397 -5.643 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.534 10.866 -6.125 1.00 0.00 H new ATOM 0 HG SER A 25 2.182 8.133 -5.613 1.00 0.00 H new ATOM 330 N TYR A 26 4.520 9.221 -3.221 1.00 0.00 N ATOM 331 CA TYR A 26 5.968 9.171 -3.057 1.00 0.00 C ATOM 332 C TYR A 26 6.459 7.728 -2.995 1.00 0.00 C ATOM 333 O TYR A 26 5.667 6.795 -2.866 1.00 0.00 O ATOM 334 CB TYR A 26 6.385 9.918 -1.789 1.00 0.00 C ATOM 335 CG TYR A 26 5.976 9.219 -0.512 1.00 0.00 C ATOM 336 CD1 TYR A 26 6.573 8.024 -0.130 1.00 0.00 C ATOM 337 CD2 TYR A 26 4.993 9.753 0.312 1.00 0.00 C ATOM 338 CE1 TYR A 26 6.203 7.381 1.035 1.00 0.00 C ATOM 339 CE2 TYR A 26 4.618 9.118 1.480 1.00 0.00 C ATOM 340 CZ TYR A 26 5.225 7.932 1.837 1.00 0.00 C ATOM 341 OH TYR A 26 4.853 7.296 2.999 1.00 0.00 O ATOM 0 H TYR A 26 4.005 8.573 -2.625 1.00 0.00 H new ATOM 0 HA TYR A 26 6.423 9.654 -3.922 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.467 10.046 -1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.946 10.915 -1.804 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.340 7.590 -0.755 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.514 10.680 0.035 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.677 6.452 1.317 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.854 9.548 2.110 1.00 0.00 H new ATOM 0 HH TYR A 26 4.154 7.816 3.447 1.00 0.00 H new ATOM 351 N GLY A 27 7.774 7.553 -3.087 1.00 0.00 N ATOM 352 CA GLY A 27 8.350 6.222 -3.039 1.00 0.00 C ATOM 353 C GLY A 27 7.683 5.266 -4.008 1.00 0.00 C ATOM 354 O GLY A 27 6.717 5.627 -4.680 1.00 0.00 O ATOM 0 H GLY A 27 8.450 8.309 -3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.414 6.282 -3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.262 5.828 -2.027 1.00 0.00 H new ATOM 358 N GLU A 28 8.201 4.044 -4.083 1.00 0.00 N ATOM 359 CA GLU A 28 7.650 3.035 -4.980 1.00 0.00 C ATOM 360 C GLU A 28 6.187 2.752 -4.648 1.00 0.00 C ATOM 361 O GLU A 28 5.822 2.601 -3.483 1.00 0.00 O ATOM 362 CB GLU A 28 8.463 1.742 -4.890 1.00 0.00 C ATOM 363 CG GLU A 28 9.825 1.832 -5.558 1.00 0.00 C ATOM 364 CD GLU A 28 10.436 0.470 -5.825 1.00 0.00 C ATOM 365 OE1 GLU A 28 9.963 -0.220 -6.752 1.00 0.00 O ATOM 366 OE2 GLU A 28 11.385 0.093 -5.106 1.00 0.00 O ATOM 0 H GLU A 28 9.001 3.729 -3.534 1.00 0.00 H new ATOM 0 HA GLU A 28 7.706 3.421 -5.998 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.599 1.480 -3.841 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.895 0.933 -5.349 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.729 2.373 -6.499 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.498 2.410 -4.925 1.00 0.00 H new ATOM 373 N MET A 29 5.355 2.684 -5.682 1.00 0.00 N ATOM 374 CA MET A 29 3.932 2.419 -5.501 1.00 0.00 C ATOM 375 C MET A 29 3.428 1.425 -6.542 1.00 0.00 C ATOM 376 O MET A 29 4.073 1.205 -7.568 1.00 0.00 O ATOM 377 CB MET A 29 3.134 3.721 -5.593 1.00 0.00 C ATOM 378 CG MET A 29 3.613 4.797 -4.632 1.00 0.00 C ATOM 379 SD MET A 29 2.460 6.177 -4.504 1.00 0.00 S ATOM 380 CE MET A 29 1.117 5.413 -3.599 1.00 0.00 C ATOM 0 H MET A 29 5.641 2.809 -6.653 1.00 0.00 H new ATOM 0 HA MET A 29 3.791 1.984 -4.511 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.194 4.103 -6.612 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.084 3.509 -5.393 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.759 4.358 -3.645 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.583 5.168 -4.963 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.398 6.176 -3.302 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.623 4.677 -4.233 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.511 4.920 -2.710 1.00 0.00 H new ATOM 390 N ILE A 30 2.273 0.827 -6.271 1.00 0.00 N ATOM 391 CA ILE A 30 1.682 -0.143 -7.185 1.00 0.00 C ATOM 392 C ILE A 30 0.201 0.143 -7.408 1.00 0.00 C ATOM 393 O ILE A 30 -0.382 1.002 -6.749 1.00 0.00 O ATOM 394 CB ILE A 30 1.842 -1.582 -6.659 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.784 -1.880 -5.595 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.240 -1.787 -6.095 1.00 0.00 C ATOM 397 CD1 ILE A 30 0.900 -1.006 -4.366 1.00 0.00 C ATOM 0 H ILE A 30 1.728 0.997 -5.426 1.00 0.00 H new ATOM 0 HA ILE A 30 2.214 -0.049 -8.132 1.00 0.00 H new ATOM 0 HB ILE A 30 1.701 -2.274 -7.489 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.206 -1.749 -6.032 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.865 -2.925 -5.297 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.338 -2.808 -5.727 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.978 -1.611 -6.878 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.408 -1.089 -5.275 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.118 -1.273 -3.655 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.876 -1.154 -3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.789 0.040 -4.652 1.00 0.00 H new ATOM 409 N GLY A 31 -0.402 -0.586 -8.342 1.00 0.00 N ATOM 410 CA GLY A 31 -1.811 -0.398 -8.635 1.00 0.00 C ATOM 411 C GLY A 31 -2.624 -1.657 -8.411 1.00 0.00 C ATOM 412 O GLY A 31 -2.610 -2.570 -9.237 1.00 0.00 O ATOM 0 H GLY A 31 0.060 -1.303 -8.901 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.205 0.402 -8.008 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.924 -0.076 -9.670 1.00 0.00 H new ATOM 416 N CYS A 32 -3.334 -1.709 -7.288 1.00 0.00 N ATOM 417 CA CYS A 32 -4.155 -2.867 -6.955 1.00 0.00 C ATOM 418 C CYS A 32 -4.821 -3.439 -8.203 1.00 0.00 C ATOM 419 O CYS A 32 -5.345 -2.697 -9.035 1.00 0.00 O ATOM 420 CB CYS A 32 -5.219 -2.484 -5.925 1.00 0.00 C ATOM 421 SG CYS A 32 -6.174 -3.896 -5.282 1.00 0.00 S ATOM 0 H CYS A 32 -3.357 -0.962 -6.594 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.505 -3.632 -6.529 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.735 -1.976 -5.091 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.907 -1.770 -6.377 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.169 -3.458 -4.570 1.00 0.00 H new ATOM 426 N ASP A 33 -4.797 -4.761 -8.327 1.00 0.00 N ATOM 427 CA ASP A 33 -5.400 -5.433 -9.472 1.00 0.00 C ATOM 428 C ASP A 33 -6.902 -5.174 -9.525 1.00 0.00 C ATOM 429 O ASP A 33 -7.464 -4.938 -10.594 1.00 0.00 O ATOM 430 CB ASP A 33 -5.131 -6.937 -9.408 1.00 0.00 C ATOM 431 CG ASP A 33 -5.651 -7.671 -10.628 1.00 0.00 C ATOM 432 OD1 ASP A 33 -5.719 -7.050 -11.710 1.00 0.00 O ATOM 433 OD2 ASP A 33 -5.992 -8.866 -10.502 1.00 0.00 O ATOM 0 H ASP A 33 -4.366 -5.389 -7.648 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.948 -5.030 -10.378 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.058 -7.108 -9.315 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.598 -7.349 -8.513 1.00 0.00 H new ATOM 438 N ASN A 34 -7.547 -5.222 -8.364 1.00 0.00 N ATOM 439 CA ASN A 34 -8.985 -4.995 -8.278 1.00 0.00 C ATOM 440 C ASN A 34 -9.361 -3.649 -8.891 1.00 0.00 C ATOM 441 O ASN A 34 -8.926 -2.590 -8.439 1.00 0.00 O ATOM 442 CB ASN A 34 -9.445 -5.050 -6.820 1.00 0.00 C ATOM 443 CG ASN A 34 -10.913 -5.407 -6.690 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.532 -5.890 -7.638 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.478 -5.171 -5.512 1.00 0.00 N ATOM 0 H ASN A 34 -7.097 -5.416 -7.470 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.486 -5.783 -8.840 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.846 -5.784 -6.280 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.266 -4.084 -6.349 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.463 -5.391 -5.366 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.927 -4.769 -4.753 1.00 0.00 H new ATOM 452 N PRO A 35 -10.188 -3.690 -9.946 1.00 0.00 N ATOM 453 CA PRO A 35 -10.642 -2.482 -10.643 1.00 0.00 C ATOM 454 C PRO A 35 -11.601 -1.651 -9.798 1.00 0.00 C ATOM 455 O PRO A 35 -11.768 -0.453 -10.029 1.00 0.00 O ATOM 456 CB PRO A 35 -11.358 -3.034 -11.878 1.00 0.00 C ATOM 457 CG PRO A 35 -11.797 -4.402 -11.483 1.00 0.00 C ATOM 458 CD PRO A 35 -10.746 -4.917 -10.539 1.00 0.00 C ATOM 0 HA PRO A 35 -9.815 -1.811 -10.877 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -12.208 -2.410 -12.154 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -10.692 -3.066 -12.740 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -12.774 -4.374 -11.001 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -11.889 -5.049 -12.355 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.174 -5.571 -9.780 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -9.983 -5.493 -11.063 1.00 0.00 H new ATOM 466 N ASP A 36 -12.228 -2.293 -8.819 1.00 0.00 N ATOM 467 CA ASP A 36 -13.170 -1.612 -7.938 1.00 0.00 C ATOM 468 C ASP A 36 -12.433 -0.783 -6.891 1.00 0.00 C ATOM 469 O ASP A 36 -12.881 0.300 -6.513 1.00 0.00 O ATOM 470 CB ASP A 36 -14.085 -2.628 -7.251 1.00 0.00 C ATOM 471 CG ASP A 36 -15.175 -1.964 -6.434 1.00 0.00 C ATOM 472 OD1 ASP A 36 -14.937 -1.690 -5.239 1.00 0.00 O ATOM 473 OD2 ASP A 36 -16.267 -1.719 -6.989 1.00 0.00 O ATOM 0 H ASP A 36 -12.101 -3.284 -8.615 1.00 0.00 H new ATOM 0 HA ASP A 36 -13.777 -0.941 -8.545 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -14.540 -3.271 -8.005 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -13.489 -3.270 -6.603 1.00 0.00 H new ATOM 478 N CYS A 37 -11.301 -1.299 -6.426 1.00 0.00 N ATOM 479 CA CYS A 37 -10.501 -0.608 -5.421 1.00 0.00 C ATOM 480 C CYS A 37 -10.403 0.882 -5.734 1.00 0.00 C ATOM 481 O CYS A 37 -9.783 1.280 -6.720 1.00 0.00 O ATOM 482 CB CYS A 37 -9.100 -1.218 -5.346 1.00 0.00 C ATOM 483 SG CYS A 37 -8.255 -0.947 -3.756 1.00 0.00 S ATOM 0 H CYS A 37 -10.916 -2.194 -6.729 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.994 -0.727 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.172 -2.290 -5.529 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.490 -0.799 -6.146 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.463 -1.965 -2.975 1.00 0.00 H new ATOM 488 N SER A 38 -11.020 1.701 -4.888 1.00 0.00 N ATOM 489 CA SER A 38 -11.006 3.147 -5.076 1.00 0.00 C ATOM 490 C SER A 38 -9.580 3.688 -5.016 1.00 0.00 C ATOM 491 O SER A 38 -9.161 4.460 -5.879 1.00 0.00 O ATOM 492 CB SER A 38 -11.868 3.829 -4.012 1.00 0.00 C ATOM 493 OG SER A 38 -11.450 3.467 -2.708 1.00 0.00 O ATOM 0 H SER A 38 -11.536 1.388 -4.066 1.00 0.00 H new ATOM 0 HA SER A 38 -11.418 3.365 -6.061 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.808 4.911 -4.129 1.00 0.00 H new ATOM 0 HB3 SER A 38 -12.913 3.551 -4.153 1.00 0.00 H new ATOM 0 HG SER A 38 -12.016 3.917 -2.046 1.00 0.00 H new ATOM 499 N ILE A 39 -8.842 3.278 -3.990 1.00 0.00 N ATOM 500 CA ILE A 39 -7.464 3.721 -3.817 1.00 0.00 C ATOM 501 C ILE A 39 -6.566 3.166 -4.917 1.00 0.00 C ATOM 502 O ILE A 39 -5.990 3.920 -5.701 1.00 0.00 O ATOM 503 CB ILE A 39 -6.903 3.294 -2.448 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.759 3.872 -1.319 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.456 3.741 -2.305 1.00 0.00 C ATOM 506 CD1 ILE A 39 -7.399 3.334 0.048 1.00 0.00 C ATOM 0 H ILE A 39 -9.175 2.640 -3.267 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.473 4.810 -3.873 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.935 2.206 -2.382 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.654 4.957 -1.313 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.808 3.655 -1.521 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.074 3.432 -1.332 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.855 3.286 -3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.401 4.826 -2.388 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -8.046 3.787 0.799 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.532 2.252 0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.360 3.574 0.271 1.00 0.00 H new ATOM 518 N GLU A 40 -6.452 1.842 -4.969 1.00 0.00 N ATOM 519 CA GLU A 40 -5.624 1.186 -5.975 1.00 0.00 C ATOM 520 C GLU A 40 -4.236 1.816 -6.032 1.00 0.00 C ATOM 521 O GLU A 40 -3.683 2.029 -7.111 1.00 0.00 O ATOM 522 CB GLU A 40 -6.291 1.269 -7.350 1.00 0.00 C ATOM 523 CG GLU A 40 -5.665 0.351 -8.386 1.00 0.00 C ATOM 524 CD GLU A 40 -6.339 0.456 -9.741 1.00 0.00 C ATOM 525 OE1 GLU A 40 -6.060 1.433 -10.467 1.00 0.00 O ATOM 526 OE2 GLU A 40 -7.144 -0.438 -10.074 1.00 0.00 O ATOM 0 H GLU A 40 -6.922 1.204 -4.327 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.517 0.138 -5.694 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.347 1.021 -7.248 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.239 2.297 -7.709 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.608 0.594 -8.490 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.722 -0.679 -8.035 1.00 0.00 H new ATOM 533 N TRP A 41 -3.679 2.112 -4.863 1.00 0.00 N ATOM 534 CA TRP A 41 -2.355 2.719 -4.780 1.00 0.00 C ATOM 535 C TRP A 41 -1.828 2.680 -3.350 1.00 0.00 C ATOM 536 O TRP A 41 -2.476 3.173 -2.426 1.00 0.00 O ATOM 537 CB TRP A 41 -2.401 4.163 -5.281 1.00 0.00 C ATOM 538 CG TRP A 41 -2.423 4.273 -6.776 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.506 4.552 -7.561 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.314 4.104 -7.664 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.136 4.566 -8.884 1.00 0.00 N ATOM 542 CE2 TRP A 41 -1.796 4.295 -8.974 1.00 0.00 C ATOM 543 CE3 TRP A 41 0.041 3.812 -7.481 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -0.971 4.202 -10.092 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.858 3.719 -8.592 1.00 0.00 C ATOM 546 CH2 TRP A 41 0.351 3.915 -9.883 1.00 0.00 C ATOM 0 H TRP A 41 -4.123 1.942 -3.960 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.678 2.144 -5.413 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.286 4.653 -4.875 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.534 4.701 -4.897 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.506 4.735 -7.195 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.758 4.749 -9.672 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.442 3.662 -6.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.360 4.351 -11.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.906 3.491 -8.462 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.016 3.838 -10.730 1.00 0.00 H new ATOM 557 N PHE A 42 -0.649 2.093 -3.174 1.00 0.00 N ATOM 558 CA PHE A 42 -0.035 1.990 -1.855 1.00 0.00 C ATOM 559 C PHE A 42 1.480 2.147 -1.946 1.00 0.00 C ATOM 560 O PHE A 42 2.038 2.274 -3.036 1.00 0.00 O ATOM 561 CB PHE A 42 -0.382 0.646 -1.211 1.00 0.00 C ATOM 562 CG PHE A 42 -1.856 0.445 -1.000 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.677 0.086 -2.057 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.419 0.614 0.254 1.00 0.00 C ATOM 565 CE1 PHE A 42 -4.034 -0.100 -1.866 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.774 0.429 0.451 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.583 0.072 -0.610 1.00 0.00 C ATOM 0 H PHE A 42 -0.099 1.681 -3.928 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.429 2.795 -1.235 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.000 -0.158 -1.840 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.128 0.570 -0.251 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.253 -0.050 -3.041 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.792 0.894 1.087 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.664 -0.379 -2.698 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.200 0.563 1.434 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.642 -0.072 -0.458 1.00 0.00 H new ATOM 577 N HIS A 43 2.140 2.139 -0.792 1.00 0.00 N ATOM 578 CA HIS A 43 3.591 2.281 -0.741 1.00 0.00 C ATOM 579 C HIS A 43 4.262 0.925 -0.544 1.00 0.00 C ATOM 580 O HIS A 43 3.840 0.127 0.293 1.00 0.00 O ATOM 581 CB HIS A 43 3.992 3.230 0.389 1.00 0.00 C ATOM 582 CG HIS A 43 3.455 4.619 0.223 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.618 5.217 1.140 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.643 5.529 -0.762 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.312 6.434 0.727 1.00 0.00 C ATOM 586 NE2 HIS A 43 2.922 6.648 -0.425 1.00 0.00 N ATOM 0 H HIS A 43 1.694 2.036 0.119 1.00 0.00 H new ATOM 0 HA HIS A 43 3.925 2.698 -1.691 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.639 2.823 1.337 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.080 3.274 0.447 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.247 5.399 -1.648 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.672 7.134 1.243 1.00 0.00 H new ATOM 0 HE2 HIS A 43 2.866 7.505 -0.975 1.00 0.00 H new ATOM 594 N PHE A 44 5.310 0.671 -1.321 1.00 0.00 N ATOM 595 CA PHE A 44 6.039 -0.589 -1.233 1.00 0.00 C ATOM 596 C PHE A 44 6.350 -0.937 0.219 1.00 0.00 C ATOM 597 O PHE A 44 5.858 -1.934 0.748 1.00 0.00 O ATOM 598 CB PHE A 44 7.337 -0.508 -2.040 1.00 0.00 C ATOM 599 CG PHE A 44 7.160 -0.834 -3.495 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.115 -0.283 -4.220 1.00 0.00 C ATOM 601 CD2 PHE A 44 8.039 -1.690 -4.139 1.00 0.00 C ATOM 602 CE1 PHE A 44 5.950 -0.582 -5.559 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.878 -1.992 -5.478 1.00 0.00 C ATOM 604 CZ PHE A 44 6.833 -1.437 -6.189 1.00 0.00 C ATOM 0 H PHE A 44 5.673 1.321 -2.018 1.00 0.00 H new ATOM 0 HA PHE A 44 5.409 -1.375 -1.649 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.750 0.497 -1.949 1.00 0.00 H new ATOM 0 HB3 PHE A 44 8.067 -1.193 -1.609 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.422 0.387 -3.733 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.859 -2.126 -3.588 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.131 -0.147 -6.113 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.569 -2.662 -5.968 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.706 -1.671 -7.236 1.00 0.00 H new ATOM 614 N ALA A 45 7.171 -0.109 0.858 1.00 0.00 N ATOM 615 CA ALA A 45 7.546 -0.329 2.249 1.00 0.00 C ATOM 616 C ALA A 45 6.335 -0.713 3.091 1.00 0.00 C ATOM 617 O ALA A 45 6.380 -1.672 3.862 1.00 0.00 O ATOM 618 CB ALA A 45 8.214 0.915 2.817 1.00 0.00 C ATOM 0 H ALA A 45 7.589 0.720 0.434 1.00 0.00 H new ATOM 0 HA ALA A 45 8.254 -1.157 2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.489 0.738 3.857 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.109 1.144 2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.523 1.756 2.763 1.00 0.00 H new ATOM 624 N CYS A 46 5.252 0.043 2.940 1.00 0.00 N ATOM 625 CA CYS A 46 4.027 -0.218 3.687 1.00 0.00 C ATOM 626 C CYS A 46 3.494 -1.616 3.388 1.00 0.00 C ATOM 627 O CYS A 46 3.254 -2.408 4.299 1.00 0.00 O ATOM 628 CB CYS A 46 2.965 0.829 3.346 1.00 0.00 C ATOM 629 SG CYS A 46 3.333 2.496 3.982 1.00 0.00 S ATOM 0 H CYS A 46 5.198 0.841 2.307 1.00 0.00 H new ATOM 0 HA CYS A 46 4.259 -0.158 4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.856 0.881 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.006 0.502 3.748 1.00 0.00 H new ATOM 0 HG CYS A 46 2.221 3.118 4.239 1.00 0.00 H new ATOM 634 N VAL A 47 3.311 -1.911 2.105 1.00 0.00 N ATOM 635 CA VAL A 47 2.808 -3.214 1.685 1.00 0.00 C ATOM 636 C VAL A 47 3.926 -4.250 1.650 1.00 0.00 C ATOM 637 O VAL A 47 3.956 -5.116 0.777 1.00 0.00 O ATOM 638 CB VAL A 47 2.148 -3.139 0.295 1.00 0.00 C ATOM 639 CG1 VAL A 47 0.909 -2.258 0.339 1.00 0.00 C ATOM 640 CG2 VAL A 47 3.141 -2.627 -0.738 1.00 0.00 C ATOM 0 H VAL A 47 3.503 -1.266 1.339 1.00 0.00 H new ATOM 0 HA VAL A 47 2.060 -3.516 2.418 1.00 0.00 H new ATOM 0 HB VAL A 47 1.840 -4.143 0.003 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.456 -2.217 -0.652 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.193 -2.673 1.048 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.189 -1.252 0.652 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.659 -2.580 -1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.481 -1.631 -0.453 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.995 -3.302 -0.787 1.00 0.00 H new ATOM 650 N GLY A 48 4.844 -4.154 2.607 1.00 0.00 N ATOM 651 CA GLY A 48 5.952 -5.090 2.667 1.00 0.00 C ATOM 652 C GLY A 48 6.390 -5.560 1.295 1.00 0.00 C ATOM 653 O GLY A 48 6.549 -6.759 1.062 1.00 0.00 O ATOM 0 H GLY A 48 4.840 -3.446 3.341 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.795 -4.618 3.172 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.663 -5.952 3.268 1.00 0.00 H new ATOM 657 N LEU A 49 6.584 -4.614 0.381 1.00 0.00 N ATOM 658 CA LEU A 49 7.005 -4.938 -0.977 1.00 0.00 C ATOM 659 C LEU A 49 8.426 -4.449 -1.238 1.00 0.00 C ATOM 660 O LEU A 49 8.634 -3.329 -1.704 1.00 0.00 O ATOM 661 CB LEU A 49 6.045 -4.314 -1.992 1.00 0.00 C ATOM 662 CG LEU A 49 4.845 -5.172 -2.396 1.00 0.00 C ATOM 663 CD1 LEU A 49 4.004 -4.455 -3.441 1.00 0.00 C ATOM 664 CD2 LEU A 49 5.309 -6.524 -2.918 1.00 0.00 C ATOM 0 H LEU A 49 6.456 -3.617 0.556 1.00 0.00 H new ATOM 0 HA LEU A 49 6.987 -6.022 -1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.673 -3.375 -1.581 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.609 -4.067 -2.891 1.00 0.00 H new ATOM 0 HG LEU A 49 4.227 -5.338 -1.514 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.155 -5.080 -3.716 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.642 -3.512 -3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.611 -4.258 -4.324 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.442 -7.122 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.949 -6.378 -3.788 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.869 -7.042 -2.139 1.00 0.00 H new ATOM 676 N THR A 50 9.403 -5.299 -0.936 1.00 0.00 N ATOM 677 CA THR A 50 10.805 -4.955 -1.138 1.00 0.00 C ATOM 678 C THR A 50 11.072 -4.568 -2.589 1.00 0.00 C ATOM 679 O THR A 50 11.842 -3.648 -2.866 1.00 0.00 O ATOM 680 CB THR A 50 11.731 -6.122 -0.751 1.00 0.00 C ATOM 681 OG1 THR A 50 11.457 -6.541 0.591 1.00 0.00 O ATOM 682 CG2 THR A 50 13.193 -5.716 -0.871 1.00 0.00 C ATOM 0 H THR A 50 9.249 -6.231 -0.551 1.00 0.00 H new ATOM 0 HA THR A 50 11.018 -4.103 -0.492 1.00 0.00 H new ATOM 0 HB THR A 50 11.542 -6.949 -1.436 1.00 0.00 H new ATOM 0 HG1 THR A 50 12.049 -7.285 0.829 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.828 -6.557 -0.592 1.00 0.00 H new ATOM 0 HG22 THR A 50 13.407 -5.425 -1.900 1.00 0.00 H new ATOM 0 HG23 THR A 50 13.393 -4.875 -0.207 1.00 0.00 H new ATOM 690 N THR A 51 10.431 -5.277 -3.513 1.00 0.00 N ATOM 691 CA THR A 51 10.600 -5.009 -4.935 1.00 0.00 C ATOM 692 C THR A 51 9.302 -5.245 -5.698 1.00 0.00 C ATOM 693 O THR A 51 8.410 -5.950 -5.224 1.00 0.00 O ATOM 694 CB THR A 51 11.708 -5.889 -5.545 1.00 0.00 C ATOM 695 OG1 THR A 51 11.422 -7.271 -5.305 1.00 0.00 O ATOM 696 CG2 THR A 51 13.065 -5.536 -4.956 1.00 0.00 C ATOM 0 H THR A 51 9.790 -6.041 -3.301 1.00 0.00 H new ATOM 0 HA THR A 51 10.886 -3.961 -5.027 1.00 0.00 H new ATOM 0 HB THR A 51 11.738 -5.706 -6.619 1.00 0.00 H new ATOM 0 HG1 THR A 51 12.130 -7.824 -5.697 1.00 0.00 H new ATOM 0 HG21 THR A 51 13.831 -6.170 -5.402 1.00 0.00 H new ATOM 0 HG22 THR A 51 13.292 -4.491 -5.166 1.00 0.00 H new ATOM 0 HG23 THR A 51 13.046 -5.694 -3.878 1.00 0.00 H new ATOM 704 N LYS A 52 9.200 -4.652 -6.882 1.00 0.00 N ATOM 705 CA LYS A 52 8.010 -4.799 -7.712 1.00 0.00 C ATOM 706 C LYS A 52 7.669 -6.271 -7.918 1.00 0.00 C ATOM 707 O LYS A 52 8.437 -7.036 -8.500 1.00 0.00 O ATOM 708 CB LYS A 52 8.222 -4.120 -9.068 1.00 0.00 C ATOM 709 CG LYS A 52 6.943 -3.579 -9.684 1.00 0.00 C ATOM 710 CD LYS A 52 7.235 -2.657 -10.855 1.00 0.00 C ATOM 711 CE LYS A 52 7.503 -1.233 -10.391 1.00 0.00 C ATOM 712 NZ LYS A 52 7.382 -0.254 -11.506 1.00 0.00 N ATOM 0 H LYS A 52 9.928 -4.064 -7.289 1.00 0.00 H new ATOM 0 HA LYS A 52 7.177 -4.319 -7.198 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.932 -3.302 -8.948 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.673 -4.835 -9.756 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.320 -4.408 -10.019 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.374 -3.039 -8.927 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.098 -3.030 -11.406 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.390 -2.663 -11.544 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.801 -0.971 -9.600 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.503 -1.173 -9.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.572 0.704 -11.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.070 -0.489 -12.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.420 -0.293 -11.899 1.00 0.00 H new ATOM 726 N PRO A 53 6.487 -6.679 -7.430 1.00 0.00 N ATOM 727 CA PRO A 53 6.016 -8.062 -7.550 1.00 0.00 C ATOM 728 C PRO A 53 5.661 -8.431 -8.986 1.00 0.00 C ATOM 729 O PRO A 53 5.515 -7.559 -9.843 1.00 0.00 O ATOM 730 CB PRO A 53 4.767 -8.088 -6.666 1.00 0.00 C ATOM 731 CG PRO A 53 4.288 -6.678 -6.644 1.00 0.00 C ATOM 732 CD PRO A 53 5.521 -5.821 -6.724 1.00 0.00 C ATOM 0 HA PRO A 53 6.780 -8.781 -7.253 1.00 0.00 H new ATOM 0 HB2 PRO A 53 4.009 -8.757 -7.072 1.00 0.00 H new ATOM 0 HB3 PRO A 53 5.000 -8.442 -5.662 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.620 -6.480 -7.482 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.727 -6.471 -5.733 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.333 -4.896 -7.268 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.881 -5.541 -5.734 1.00 0.00 H new ATOM 740 N ARG A 54 5.524 -9.727 -9.242 1.00 0.00 N ATOM 741 CA ARG A 54 5.187 -10.211 -10.576 1.00 0.00 C ATOM 742 C ARG A 54 3.674 -10.296 -10.757 1.00 0.00 C ATOM 743 O ARG A 54 2.918 -10.240 -9.787 1.00 0.00 O ATOM 744 CB ARG A 54 5.818 -11.583 -10.818 1.00 0.00 C ATOM 745 CG ARG A 54 6.135 -11.858 -12.279 1.00 0.00 C ATOM 746 CD ARG A 54 6.795 -13.217 -12.460 1.00 0.00 C ATOM 747 NE ARG A 54 5.836 -14.311 -12.339 1.00 0.00 N ATOM 748 CZ ARG A 54 6.016 -15.509 -12.884 1.00 0.00 C ATOM 749 NH1 ARG A 54 7.114 -15.766 -13.582 1.00 0.00 N ATOM 750 NH2 ARG A 54 5.097 -16.454 -12.730 1.00 0.00 N ATOM 0 H ARG A 54 5.641 -10.461 -8.544 1.00 0.00 H new ATOM 0 HA ARG A 54 5.584 -9.503 -11.303 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.736 -11.659 -10.235 1.00 0.00 H new ATOM 0 HB3 ARG A 54 5.142 -12.355 -10.450 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.217 -11.817 -12.866 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.793 -11.079 -12.663 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.273 -13.260 -13.439 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.581 -13.340 -11.715 1.00 0.00 H new ATOM 0 HE ARG A 54 4.981 -14.147 -11.807 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.823 -15.043 -13.702 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.249 -16.687 -13.999 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.252 -16.261 -12.193 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.236 -17.374 -13.149 1.00 0.00 H new ATOM 764 N GLY A 55 3.239 -10.430 -12.006 1.00 0.00 N ATOM 765 CA GLY A 55 1.819 -10.520 -12.292 1.00 0.00 C ATOM 766 C GLY A 55 1.025 -9.407 -11.637 1.00 0.00 C ATOM 767 O GLY A 55 1.491 -8.271 -11.546 1.00 0.00 O ATOM 0 H GLY A 55 3.845 -10.478 -12.825 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.666 -10.486 -13.371 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.442 -11.483 -11.947 1.00 0.00 H new ATOM 771 N LYS A 56 -0.180 -9.732 -11.180 1.00 0.00 N ATOM 772 CA LYS A 56 -1.042 -8.752 -10.530 1.00 0.00 C ATOM 773 C LYS A 56 -0.783 -8.711 -9.028 1.00 0.00 C ATOM 774 O LYS A 56 -0.067 -9.554 -8.489 1.00 0.00 O ATOM 775 CB LYS A 56 -2.513 -9.080 -10.797 1.00 0.00 C ATOM 776 CG LYS A 56 -3.117 -10.033 -9.780 1.00 0.00 C ATOM 777 CD LYS A 56 -2.904 -11.484 -10.180 1.00 0.00 C ATOM 778 CE LYS A 56 -3.813 -11.883 -11.332 1.00 0.00 C ATOM 779 NZ LYS A 56 -5.159 -12.305 -10.855 1.00 0.00 N ATOM 0 H LYS A 56 -0.582 -10.667 -11.248 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.814 -7.771 -10.946 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.088 -8.154 -10.801 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.605 -9.517 -11.791 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.669 -9.855 -8.802 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.184 -9.834 -9.683 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.863 -11.634 -10.467 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.095 -12.131 -9.324 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.918 -11.044 -12.019 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.354 -12.698 -11.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.611 -12.904 -11.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -5.061 -12.842 -9.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -5.747 -11.464 -10.686 1.00 0.00 H new ATOM 793 N TRP A 57 -1.371 -7.726 -8.358 1.00 0.00 N ATOM 794 CA TRP A 57 -1.205 -7.577 -6.916 1.00 0.00 C ATOM 795 C TRP A 57 -2.450 -6.965 -6.285 1.00 0.00 C ATOM 796 O TRP A 57 -2.926 -5.916 -6.720 1.00 0.00 O ATOM 797 CB TRP A 57 0.017 -6.709 -6.610 1.00 0.00 C ATOM 798 CG TRP A 57 0.123 -6.322 -5.166 1.00 0.00 C ATOM 799 CD1 TRP A 57 0.750 -7.021 -4.175 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.414 -5.145 -4.553 1.00 0.00 C ATOM 801 NE1 TRP A 57 0.635 -6.349 -2.981 1.00 0.00 N ATOM 802 CE2 TRP A 57 -0.074 -5.195 -3.187 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.147 -4.053 -5.025 1.00 0.00 C ATOM 804 CZ2 TRP A 57 -0.445 -4.196 -2.291 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.514 -3.062 -4.134 1.00 0.00 C ATOM 806 CH2 TRP A 57 -1.162 -3.139 -2.780 1.00 0.00 C ATOM 0 H TRP A 57 -1.966 -7.019 -8.789 1.00 0.00 H new ATOM 0 HA TRP A 57 -1.054 -8.568 -6.488 1.00 0.00 H new ATOM 0 HB2 TRP A 57 0.919 -7.248 -6.902 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.026 -5.806 -7.219 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.261 -7.963 -4.309 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.016 -6.659 -2.087 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.422 -3.985 -6.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -0.176 -4.254 -1.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.082 -2.214 -4.488 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.463 -2.348 -2.109 1.00 0.00 H new ATOM 817 N PHE A 58 -2.974 -7.625 -5.258 1.00 0.00 N ATOM 818 CA PHE A 58 -4.165 -7.145 -4.568 1.00 0.00 C ATOM 819 C PHE A 58 -3.811 -6.599 -3.187 1.00 0.00 C ATOM 820 O PHE A 58 -3.331 -7.332 -2.322 1.00 0.00 O ATOM 821 CB PHE A 58 -5.192 -8.271 -4.435 1.00 0.00 C ATOM 822 CG PHE A 58 -5.568 -8.898 -5.747 1.00 0.00 C ATOM 823 CD1 PHE A 58 -4.772 -9.879 -6.315 1.00 0.00 C ATOM 824 CD2 PHE A 58 -6.718 -8.505 -6.413 1.00 0.00 C ATOM 825 CE1 PHE A 58 -5.115 -10.457 -7.523 1.00 0.00 C ATOM 826 CE2 PHE A 58 -7.066 -9.080 -7.621 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.263 -10.056 -8.177 1.00 0.00 C ATOM 0 H PHE A 58 -2.592 -8.494 -4.885 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.596 -6.337 -5.160 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.792 -9.041 -3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -6.090 -7.878 -3.959 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.873 -10.196 -5.808 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -7.349 -7.741 -5.984 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -4.486 -11.221 -7.955 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -7.966 -8.766 -8.130 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.532 -10.505 -9.122 1.00 0.00 H new ATOM 837 N CYS A 59 -4.051 -5.307 -2.989 1.00 0.00 N ATOM 838 CA CYS A 59 -3.757 -4.661 -1.716 1.00 0.00 C ATOM 839 C CYS A 59 -4.207 -5.533 -0.547 1.00 0.00 C ATOM 840 O CYS A 59 -5.097 -6.373 -0.674 1.00 0.00 O ATOM 841 CB CYS A 59 -4.444 -3.296 -1.642 1.00 0.00 C ATOM 842 SG CYS A 59 -6.235 -3.382 -1.318 1.00 0.00 S ATOM 0 H CYS A 59 -4.449 -4.687 -3.695 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.678 -4.521 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.971 -2.705 -0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.280 -2.767 -2.581 1.00 0.00 H new ATOM 0 HG CYS A 59 -6.851 -3.785 -2.390 1.00 0.00 H new ATOM 847 N PRO A 60 -3.576 -5.329 0.619 1.00 0.00 N ATOM 848 CA PRO A 60 -3.895 -6.086 1.834 1.00 0.00 C ATOM 849 C PRO A 60 -5.265 -5.725 2.399 1.00 0.00 C ATOM 850 O PRO A 60 -5.660 -6.219 3.455 1.00 0.00 O ATOM 851 CB PRO A 60 -2.789 -5.673 2.809 1.00 0.00 C ATOM 852 CG PRO A 60 -2.351 -4.330 2.338 1.00 0.00 C ATOM 853 CD PRO A 60 -2.505 -4.344 0.843 1.00 0.00 C ATOM 0 HA PRO A 60 -3.939 -7.159 1.646 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.159 -5.632 3.833 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.964 -6.385 2.797 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.958 -3.543 2.785 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.317 -4.135 2.622 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.776 -3.361 0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.580 -4.637 0.347 1.00 0.00 H new ATOM 861 N ARG A 61 -5.985 -4.863 1.688 1.00 0.00 N ATOM 862 CA ARG A 61 -7.310 -4.437 2.120 1.00 0.00 C ATOM 863 C ARG A 61 -8.397 -5.130 1.303 1.00 0.00 C ATOM 864 O ARG A 61 -9.532 -5.278 1.758 1.00 0.00 O ATOM 865 CB ARG A 61 -7.449 -2.919 1.988 1.00 0.00 C ATOM 866 CG ARG A 61 -6.694 -2.144 3.056 1.00 0.00 C ATOM 867 CD ARG A 61 -6.736 -0.647 2.791 1.00 0.00 C ATOM 868 NE ARG A 61 -8.084 -0.103 2.936 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.339 1.186 3.130 1.00 0.00 C ATOM 870 NH1 ARG A 61 -7.344 2.059 3.201 1.00 0.00 N ATOM 871 NH2 ARG A 61 -9.592 1.604 3.253 1.00 0.00 N ATOM 0 H ARG A 61 -5.673 -4.446 0.811 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.431 -4.717 3.166 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.088 -2.613 1.006 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.505 -2.654 2.036 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.127 -2.354 4.034 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.658 -2.480 3.087 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.063 -0.138 3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.371 -0.447 1.784 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.872 -0.748 2.886 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.379 1.742 3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.543 3.048 3.350 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.360 0.935 3.199 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.787 2.594 3.402 1.00 0.00 H new ATOM 885 N CYS A 62 -8.042 -5.553 0.094 1.00 0.00 N ATOM 886 CA CYS A 62 -8.986 -6.230 -0.787 1.00 0.00 C ATOM 887 C CYS A 62 -8.854 -7.745 -0.665 1.00 0.00 C ATOM 888 O CYS A 62 -9.852 -8.463 -0.601 1.00 0.00 O ATOM 889 CB CYS A 62 -8.758 -5.803 -2.238 1.00 0.00 C ATOM 890 SG CYS A 62 -9.106 -4.043 -2.558 1.00 0.00 S ATOM 0 H CYS A 62 -7.107 -5.439 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.994 -5.945 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.723 -6.013 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.388 -6.411 -2.888 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.351 -3.306 -1.798 1.00 0.00 H new ATOM 895 N SER A 63 -7.615 -8.225 -0.633 1.00 0.00 N ATOM 896 CA SER A 63 -7.351 -9.655 -0.522 1.00 0.00 C ATOM 897 C SER A 63 -7.324 -10.091 0.940 1.00 0.00 C ATOM 898 O SER A 63 -6.801 -11.154 1.271 1.00 0.00 O ATOM 899 CB SER A 63 -6.022 -10.004 -1.195 1.00 0.00 C ATOM 900 OG SER A 63 -6.023 -11.341 -1.663 1.00 0.00 O ATOM 0 H SER A 63 -6.778 -7.644 -0.682 1.00 0.00 H new ATOM 0 HA SER A 63 -8.157 -10.188 -1.027 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.843 -9.324 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.205 -9.864 -0.488 1.00 0.00 H new ATOM 0 HG SER A 63 -5.163 -11.539 -2.090 1.00 0.00 H new