USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 227 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 -126:sc= 0.0753 USER MOD Set 1.2: A 34 CYS SG : rot 84:sc= -0.584 USER MOD Set 1.3: A 36 THR OG1 : rot 139:sc= 1.48 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -6.95 F(o=-8.1!,f=-5.9) USER MOD Set 1.5: A 50 CYS SG : rot 44:sc= 0.0904 USER MOD Set 2.1: A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 18 CYS SG : rot 152:sc= -0.604 USER MOD Set 3.2: A 21 CYS SG : rot -43:sc= -0.868 USER MOD Set 3.3: A 39 CYS SG : rot -133:sc= 0.598 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -5.01! C(o=-5.9!,f=-7.3!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= 0.00359 (180deg=-0.151) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -10.837 -3.607 -3.971 1.00 0.00 N ATOM 206 CA ARG A 17 -10.272 -4.497 -2.963 1.00 0.00 C ATOM 207 C ARG A 17 -8.797 -4.185 -2.727 1.00 0.00 C ATOM 208 O ARG A 17 -8.022 -4.045 -3.674 1.00 0.00 O ATOM 209 CB ARG A 17 -10.434 -5.956 -3.392 1.00 0.00 C ATOM 210 CG ARG A 17 -11.877 -6.432 -3.403 1.00 0.00 C ATOM 211 CD ARG A 17 -11.963 -7.950 -3.406 1.00 0.00 C ATOM 212 NE ARG A 17 -11.806 -8.505 -4.748 1.00 0.00 N ATOM 213 CZ ARG A 17 -12.242 -9.709 -5.101 1.00 0.00 C ATOM 214 NH1 ARG A 17 -12.860 -10.480 -4.216 1.00 0.00 N ATOM 215 NH2 ARG A 17 -12.061 -10.144 -6.341 1.00 0.00 N ATOM 0 HA ARG A 17 -10.813 -4.338 -2.030 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.012 -6.082 -4.389 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.857 -6.590 -2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.398 -6.039 -2.530 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.385 -6.036 -4.282 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.192 -8.358 -2.753 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.924 -8.259 -2.996 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.336 -7.937 -5.453 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.001 -10.149 -3.262 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.194 -11.404 -4.490 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.587 -9.554 -7.024 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.396 -11.069 -6.611 1.00 0.00 H new ATOM 229 N CYS A 18 -8.416 -4.076 -1.459 1.00 0.00 N ATOM 230 CA CYS A 18 -7.035 -3.780 -1.097 1.00 0.00 C ATOM 231 C CYS A 18 -6.078 -4.778 -1.742 1.00 0.00 C ATOM 232 O CYS A 18 -6.235 -5.991 -1.596 1.00 0.00 O ATOM 233 CB CYS A 18 -6.867 -3.805 0.423 1.00 0.00 C ATOM 234 SG CYS A 18 -5.264 -3.165 1.005 1.00 0.00 S ATOM 0 H CYS A 18 -9.045 -4.188 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.795 -2.783 -1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.666 -3.218 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.986 -4.830 0.774 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.402 -2.672 2.200 1.00 0.00 H new ATOM 239 N THR A 19 -5.084 -4.259 -2.457 1.00 0.00 N ATOM 240 CA THR A 19 -4.102 -5.103 -3.126 1.00 0.00 C ATOM 241 C THR A 19 -3.115 -5.696 -2.126 1.00 0.00 C ATOM 242 O THR A 19 -2.138 -6.338 -2.510 1.00 0.00 O ATOM 243 CB THR A 19 -3.322 -4.317 -4.196 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.219 -3.497 -4.953 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.581 -5.263 -5.129 1.00 0.00 C ATOM 0 H THR A 19 -4.938 -3.258 -2.587 1.00 0.00 H new ATOM 0 HA THR A 19 -4.654 -5.909 -3.609 1.00 0.00 H new ATOM 0 HB THR A 19 -2.592 -3.685 -3.691 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.715 -2.999 -5.630 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.037 -4.685 -5.876 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.878 -5.865 -4.553 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.296 -5.918 -5.627 1.00 0.00 H new ATOM 253 N VAL A 20 -3.377 -5.476 -0.842 1.00 0.00 N ATOM 254 CA VAL A 20 -2.513 -5.990 0.214 1.00 0.00 C ATOM 255 C VAL A 20 -3.242 -7.020 1.069 1.00 0.00 C ATOM 256 O VAL A 20 -2.696 -8.076 1.389 1.00 0.00 O ATOM 257 CB VAL A 20 -2.000 -4.856 1.122 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.354 -5.426 2.375 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.024 -3.968 0.365 1.00 0.00 C ATOM 0 H VAL A 20 -4.181 -4.945 -0.508 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.664 -6.465 -0.276 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.850 -4.245 1.427 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.998 -4.610 3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.087 -6.016 2.926 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.514 -6.061 2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.672 -3.172 1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.175 -4.564 0.029 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.525 -3.531 -0.499 1.00 0.00 H new ATOM 269 N CYS A 21 -4.481 -6.707 1.435 1.00 0.00 N ATOM 270 CA CYS A 21 -5.287 -7.605 2.253 1.00 0.00 C ATOM 271 C CYS A 21 -6.669 -7.807 1.639 1.00 0.00 C ATOM 272 O CYS A 21 -7.475 -8.589 2.142 1.00 0.00 O ATOM 273 CB CYS A 21 -5.423 -7.051 3.672 1.00 0.00 C ATOM 274 SG CYS A 21 -6.345 -5.483 3.773 1.00 0.00 S ATOM 0 H CYS A 21 -4.948 -5.838 1.178 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.783 -8.570 2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.922 -7.794 4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.427 -6.902 4.089 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.962 -4.692 2.815 1.00 0.00 H new ATOM 279 N ARG A 22 -6.935 -7.095 0.548 1.00 0.00 N ATOM 280 CA ARG A 22 -8.220 -7.194 -0.134 1.00 0.00 C ATOM 281 C ARG A 22 -9.373 -7.055 0.855 1.00 0.00 C ATOM 282 O ARG A 22 -10.246 -7.920 0.934 1.00 0.00 O ATOM 283 CB ARG A 22 -8.327 -8.529 -0.874 1.00 0.00 C ATOM 284 CG ARG A 22 -7.216 -8.755 -1.886 1.00 0.00 C ATOM 285 CD ARG A 22 -7.549 -8.123 -3.229 1.00 0.00 C ATOM 286 NE ARG A 22 -6.969 -8.868 -4.343 1.00 0.00 N ATOM 287 CZ ARG A 22 -6.705 -8.329 -5.529 1.00 0.00 C ATOM 288 NH1 ARG A 22 -6.968 -7.049 -5.752 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.176 -9.071 -6.493 1.00 0.00 N ATOM 0 H ARG A 22 -6.278 -6.444 0.118 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.283 -6.380 -0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.314 -9.340 -0.146 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.288 -8.575 -1.386 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.285 -8.335 -1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.053 -9.825 -2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.631 -8.076 -3.349 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.181 -7.097 -3.248 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.755 -9.855 -4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.374 -6.475 -5.013 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.764 -6.638 -6.663 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.972 -10.056 -6.324 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.974 -8.657 -7.403 1.00 0.00 H new ATOM 303 N LYS A 23 -9.370 -5.961 1.609 1.00 0.00 N ATOM 304 CA LYS A 23 -10.416 -5.706 2.593 1.00 0.00 C ATOM 305 C LYS A 23 -11.620 -5.030 1.945 1.00 0.00 C ATOM 306 O LYS A 23 -12.480 -4.481 2.634 1.00 0.00 O ATOM 307 CB LYS A 23 -9.875 -4.832 3.727 1.00 0.00 C ATOM 308 CG LYS A 23 -9.705 -3.373 3.342 1.00 0.00 C ATOM 309 CD LYS A 23 -9.948 -2.452 4.525 1.00 0.00 C ATOM 310 CE LYS A 23 -11.393 -1.980 4.576 1.00 0.00 C ATOM 311 NZ LYS A 23 -12.238 -2.871 5.419 1.00 0.00 N ATOM 0 H LYS A 23 -8.654 -5.236 1.558 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.737 -6.664 3.002 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.551 -4.898 4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.913 -5.228 4.052 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.698 -3.213 2.956 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.398 -3.125 2.538 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.702 -2.973 5.450 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.285 -1.590 4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.430 -0.965 4.971 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.799 -1.944 3.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.073 -2.346 5.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.545 -3.691 4.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.687 -3.199 6.238 1.00 0.00 H new ATOM 325 N ARG A 24 -11.675 -5.075 0.618 1.00 0.00 N ATOM 326 CA ARG A 24 -12.774 -4.466 -0.122 1.00 0.00 C ATOM 327 C ARG A 24 -12.866 -2.972 0.172 1.00 0.00 C ATOM 328 O ARG A 24 -13.959 -2.415 0.275 1.00 0.00 O ATOM 329 CB ARG A 24 -14.096 -5.149 0.233 1.00 0.00 C ATOM 330 CG ARG A 24 -14.101 -6.645 -0.040 1.00 0.00 C ATOM 331 CD ARG A 24 -13.637 -7.434 1.174 1.00 0.00 C ATOM 332 NE ARG A 24 -13.599 -8.870 0.911 1.00 0.00 N ATOM 333 CZ ARG A 24 -14.668 -9.656 0.967 1.00 0.00 C ATOM 334 NH1 ARG A 24 -15.853 -9.148 1.274 1.00 0.00 N ATOM 335 NH2 ARG A 24 -14.553 -10.954 0.715 1.00 0.00 N ATOM 0 H ARG A 24 -10.972 -5.527 0.033 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.579 -4.598 -1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.311 -4.980 1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.901 -4.682 -0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.106 -6.962 -0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.451 -6.864 -0.887 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.645 -7.093 1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.305 -7.236 2.012 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.702 -9.292 0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.946 -8.151 1.468 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.672 -9.754 1.316 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.643 -11.349 0.478 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.375 -11.557 0.758 1.00 0.00 H new ATOM 349 N VAL A 25 -11.711 -2.328 0.308 1.00 0.00 N ATOM 350 CA VAL A 25 -11.661 -0.899 0.590 1.00 0.00 C ATOM 351 C VAL A 25 -12.730 -0.146 -0.194 1.00 0.00 C ATOM 352 O VAL A 25 -13.168 -0.592 -1.253 1.00 0.00 O ATOM 353 CB VAL A 25 -10.280 -0.307 0.250 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.202 -0.933 1.123 1.00 0.00 C ATOM 355 CG2 VAL A 25 -9.964 -0.504 -1.225 1.00 0.00 C ATOM 0 H VAL A 25 -10.797 -2.774 0.227 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.846 -0.781 1.658 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.303 0.764 0.453 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.233 -0.503 0.869 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.423 -0.735 2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.177 -2.010 0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.985 -0.080 -1.447 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.959 -1.569 -1.457 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.721 -0.005 -1.829 1.00 0.00 H new ATOM 412 N PHE A 30 -7.904 4.263 -0.323 1.00 0.00 N ATOM 413 CA PHE A 30 -6.900 5.188 -0.836 1.00 0.00 C ATOM 414 C PHE A 30 -6.231 4.625 -2.087 1.00 0.00 C ATOM 415 O PHE A 30 -5.579 3.582 -2.039 1.00 0.00 O ATOM 416 CB PHE A 30 -5.846 5.475 0.234 1.00 0.00 C ATOM 417 CG PHE A 30 -6.286 6.487 1.253 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.197 6.146 2.240 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.789 7.780 1.224 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.604 7.075 3.178 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.193 8.714 2.160 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.101 8.361 3.138 1.00 0.00 C ATOM 0 HA PHE A 30 -7.401 6.119 -1.101 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.594 4.545 0.743 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.936 5.830 -0.250 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.594 5.142 2.276 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.078 8.062 0.462 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.315 6.796 3.942 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.799 9.719 2.126 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.418 9.089 3.870 1.00 0.00 H new ATOM 432 N MET A 31 -6.398 5.323 -3.205 1.00 0.00 N ATOM 433 CA MET A 31 -5.811 4.893 -4.469 1.00 0.00 C ATOM 434 C MET A 31 -4.401 5.453 -4.630 1.00 0.00 C ATOM 435 O MET A 31 -4.220 6.604 -5.027 1.00 0.00 O ATOM 436 CB MET A 31 -6.686 5.340 -5.641 1.00 0.00 C ATOM 437 CG MET A 31 -6.219 4.807 -6.986 1.00 0.00 C ATOM 438 SD MET A 31 -7.548 4.732 -8.203 1.00 0.00 S ATOM 439 CE MET A 31 -7.377 3.048 -8.788 1.00 0.00 C ATOM 0 H MET A 31 -6.935 6.189 -3.262 1.00 0.00 H new ATOM 0 HA MET A 31 -5.753 3.805 -4.463 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.710 5.011 -5.465 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.702 6.429 -5.677 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.419 5.442 -7.366 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.798 3.811 -6.851 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.132 2.848 -9.548 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.385 2.911 -9.218 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.510 2.358 -7.955 1.00 0.00 H new ATOM 449 N CYS A 32 -3.404 4.630 -4.320 1.00 0.00 N ATOM 450 CA CYS A 32 -2.010 5.043 -4.430 1.00 0.00 C ATOM 451 C CYS A 32 -1.741 5.698 -5.781 1.00 0.00 C ATOM 452 O CYS A 32 -2.549 5.595 -6.704 1.00 0.00 O ATOM 453 CB CYS A 32 -1.084 3.839 -4.241 1.00 0.00 C ATOM 454 SG CYS A 32 0.616 4.278 -3.753 1.00 0.00 S ATOM 0 H CYS A 32 -3.536 3.674 -3.991 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.811 5.774 -3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.510 3.182 -3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.049 3.272 -5.171 1.00 0.00 H new ATOM 0 HG CYS A 32 1.459 3.740 -4.584 1.00 0.00 H new ATOM 459 N ARG A 33 -0.600 6.371 -5.890 1.00 0.00 N ATOM 460 CA ARG A 33 -0.225 7.043 -7.128 1.00 0.00 C ATOM 461 C ARG A 33 0.128 6.029 -8.212 1.00 0.00 C ATOM 462 O ARG A 33 -0.274 6.174 -9.367 1.00 0.00 O ATOM 463 CB ARG A 33 0.961 7.980 -6.885 1.00 0.00 C ATOM 464 CG ARG A 33 2.205 7.268 -6.381 1.00 0.00 C ATOM 465 CD ARG A 33 3.354 8.241 -6.164 1.00 0.00 C ATOM 466 NE ARG A 33 3.937 8.689 -7.426 1.00 0.00 N ATOM 467 CZ ARG A 33 5.047 9.415 -7.506 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.689 9.774 -6.403 1.00 0.00 N ATOM 469 NH2 ARG A 33 5.516 9.784 -8.691 1.00 0.00 N ATOM 0 H ARG A 33 0.080 6.465 -5.136 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.079 7.629 -7.467 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.200 8.498 -7.814 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.670 8.741 -6.161 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.979 6.756 -5.446 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.504 6.504 -7.098 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.997 9.104 -5.603 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.124 7.763 -5.558 1.00 0.00 H new ATOM 0 HE ARG A 33 3.466 8.430 -8.293 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.331 9.493 -5.490 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.541 10.331 -6.467 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.024 9.510 -9.542 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.368 10.341 -8.751 1.00 0.00 H new ATOM 483 N CYS A 34 0.882 5.003 -7.833 1.00 0.00 N ATOM 484 CA CYS A 34 1.291 3.965 -8.772 1.00 0.00 C ATOM 485 C CYS A 34 0.108 3.502 -9.618 1.00 0.00 C ATOM 486 O CYS A 34 0.266 3.158 -10.789 1.00 0.00 O ATOM 487 CB CYS A 34 1.891 2.776 -8.020 1.00 0.00 C ATOM 488 SG CYS A 34 0.917 2.240 -6.577 1.00 0.00 S ATOM 0 H CYS A 34 1.223 4.868 -6.881 1.00 0.00 H new ATOM 0 HA CYS A 34 2.047 4.386 -9.435 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.991 1.937 -8.709 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.896 3.039 -7.689 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.027 1.435 -6.965 1.00 0.00 H new ATOM 493 N GLY A 35 -1.077 3.496 -9.016 1.00 0.00 N ATOM 494 CA GLY A 35 -2.269 3.073 -9.728 1.00 0.00 C ATOM 495 C GLY A 35 -2.939 1.878 -9.080 1.00 0.00 C ATOM 496 O GLY A 35 -3.426 0.980 -9.768 1.00 0.00 O ATOM 0 H GLY A 35 -1.233 3.777 -8.048 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.975 3.902 -9.772 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.005 2.824 -10.756 1.00 0.00 H new ATOM 500 N THR A 36 -2.963 1.864 -7.751 1.00 0.00 N ATOM 501 CA THR A 36 -3.575 0.769 -7.009 1.00 0.00 C ATOM 502 C THR A 36 -4.422 1.292 -5.855 1.00 0.00 C ATOM 503 O THR A 36 -4.370 2.476 -5.519 1.00 0.00 O ATOM 504 CB THR A 36 -2.511 -0.198 -6.454 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.432 0.543 -5.874 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.979 -1.105 -7.553 1.00 0.00 C ATOM 0 H THR A 36 -2.565 2.599 -7.166 1.00 0.00 H new ATOM 0 HA THR A 36 -4.214 0.231 -7.710 1.00 0.00 H new ATOM 0 HB THR A 36 -2.978 -0.818 -5.688 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.145 0.107 -5.045 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.229 -1.779 -7.138 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.799 -1.688 -7.972 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.527 -0.499 -8.338 1.00 0.00 H new ATOM 514 N THR A 37 -5.202 0.403 -5.248 1.00 0.00 N ATOM 515 CA THR A 37 -6.060 0.775 -4.131 1.00 0.00 C ATOM 516 C THR A 37 -5.688 0.003 -2.870 1.00 0.00 C ATOM 517 O THR A 37 -5.509 -1.215 -2.906 1.00 0.00 O ATOM 518 CB THR A 37 -7.545 0.523 -4.455 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.853 1.021 -5.762 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.444 1.193 -3.427 1.00 0.00 C ATOM 0 H THR A 37 -5.257 -0.581 -5.512 1.00 0.00 H new ATOM 0 HA THR A 37 -5.909 1.841 -3.958 1.00 0.00 H new ATOM 0 HB THR A 37 -7.723 -0.552 -4.425 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.798 0.855 -5.961 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.488 1.001 -3.676 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.228 0.791 -2.437 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.262 2.268 -3.430 1.00 0.00 H new ATOM 528 N PHE A 38 -5.574 0.718 -1.756 1.00 0.00 N ATOM 529 CA PHE A 38 -5.223 0.099 -0.483 1.00 0.00 C ATOM 530 C PHE A 38 -6.118 0.617 0.639 1.00 0.00 C ATOM 531 O PHE A 38 -6.939 1.511 0.431 1.00 0.00 O ATOM 532 CB PHE A 38 -3.756 0.371 -0.147 1.00 0.00 C ATOM 533 CG PHE A 38 -2.805 -0.050 -1.230 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.442 -1.380 -1.374 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.273 0.884 -2.105 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.567 -1.769 -2.370 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.397 0.500 -3.103 1.00 0.00 C ATOM 538 CZ PHE A 38 -1.044 -0.829 -3.236 1.00 0.00 C ATOM 0 H PHE A 38 -5.720 1.726 -1.709 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.374 -0.976 -0.577 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.627 1.436 0.045 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.500 -0.152 0.774 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.848 -2.120 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.546 1.924 -2.006 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.292 -2.808 -2.471 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.989 1.238 -3.778 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.361 -1.132 -4.015 1.00 0.00 H new ATOM 548 N CYS A 39 -5.955 0.048 1.829 1.00 0.00 N ATOM 549 CA CYS A 39 -6.747 0.450 2.984 1.00 0.00 C ATOM 550 C CYS A 39 -5.998 1.480 3.826 1.00 0.00 C ATOM 551 O CYS A 39 -4.772 1.568 3.772 1.00 0.00 O ATOM 552 CB CYS A 39 -7.094 -0.769 3.840 1.00 0.00 C ATOM 553 SG CYS A 39 -5.643 -1.657 4.492 1.00 0.00 S ATOM 0 H CYS A 39 -5.281 -0.694 2.018 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.669 0.905 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.716 -0.448 4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.692 -1.459 3.245 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.792 -2.934 4.297 1.00 0.00 H new ATOM 558 N GLY A 40 -6.745 2.257 4.604 1.00 0.00 N ATOM 559 CA GLY A 40 -6.136 3.269 5.446 1.00 0.00 C ATOM 560 C GLY A 40 -4.922 2.750 6.191 1.00 0.00 C ATOM 561 O GLY A 40 -4.074 3.528 6.629 1.00 0.00 O ATOM 0 H GLY A 40 -7.762 2.203 4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.845 4.121 4.832 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.872 3.631 6.164 1.00 0.00 H new ATOM 565 N SER A 41 -4.837 1.431 6.336 1.00 0.00 N ATOM 566 CA SER A 41 -3.721 0.809 7.038 1.00 0.00 C ATOM 567 C SER A 41 -2.588 0.479 6.071 1.00 0.00 C ATOM 568 O SER A 41 -1.414 0.490 6.444 1.00 0.00 O ATOM 569 CB SER A 41 -4.184 -0.462 7.752 1.00 0.00 C ATOM 570 OG SER A 41 -3.281 -0.827 8.781 1.00 0.00 O ATOM 0 H SER A 41 -5.528 0.773 5.976 1.00 0.00 H new ATOM 0 HA SER A 41 -3.349 1.517 7.778 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.177 -0.305 8.174 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.269 -1.277 7.033 1.00 0.00 H new ATOM 0 HG SER A 41 -3.600 -1.641 9.223 1.00 0.00 H new ATOM 576 N HIS A 42 -2.948 0.184 4.826 1.00 0.00 N ATOM 577 CA HIS A 42 -1.963 -0.150 3.804 1.00 0.00 C ATOM 578 C HIS A 42 -1.948 0.902 2.699 1.00 0.00 C ATOM 579 O HIS A 42 -1.592 0.612 1.556 1.00 0.00 O ATOM 580 CB HIS A 42 -2.260 -1.527 3.209 1.00 0.00 C ATOM 581 CG HIS A 42 -2.198 -2.638 4.211 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.900 -3.816 4.073 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.509 -2.746 5.372 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.648 -4.601 5.105 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.806 -3.975 5.908 1.00 0.00 N ATOM 0 H HIS A 42 -3.915 0.170 4.501 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.980 -0.171 4.275 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.251 -1.512 2.756 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.547 -1.730 2.409 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.849 -2.004 5.797 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.060 -5.586 5.265 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.437 -4.345 6.784 1.00 0.00 H new ATOM 593 N ARG A 43 -2.338 2.124 3.047 1.00 0.00 N ATOM 594 CA ARG A 43 -2.372 3.219 2.084 1.00 0.00 C ATOM 595 C ARG A 43 -0.961 3.698 1.756 1.00 0.00 C ATOM 596 O ARG A 43 -0.709 4.222 0.671 1.00 0.00 O ATOM 597 CB ARG A 43 -3.202 4.381 2.630 1.00 0.00 C ATOM 598 CG ARG A 43 -2.530 5.127 3.771 1.00 0.00 C ATOM 599 CD ARG A 43 -3.351 6.329 4.212 1.00 0.00 C ATOM 600 NE ARG A 43 -3.053 7.517 3.416 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.021 8.319 3.652 1.00 0.00 C ATOM 602 NH1 ARG A 43 -1.193 8.062 4.655 1.00 0.00 N ATOM 603 NH2 ARG A 43 -1.816 9.381 2.884 1.00 0.00 N ATOM 0 H ARG A 43 -2.635 2.381 3.988 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.834 2.850 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.407 5.081 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.164 4.000 2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.389 4.452 4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.539 5.457 3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.412 6.094 4.129 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.152 6.538 5.263 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.671 7.743 2.637 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.348 7.247 5.248 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.401 8.680 4.834 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.451 9.582 2.112 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.023 9.997 3.066 1.00 0.00 H new ATOM 617 N TYR A 44 -0.045 3.514 2.700 1.00 0.00 N ATOM 618 CA TYR A 44 1.340 3.930 2.513 1.00 0.00 C ATOM 619 C TYR A 44 2.018 3.096 1.431 1.00 0.00 C ATOM 620 O TYR A 44 1.723 1.915 1.245 1.00 0.00 O ATOM 621 CB TYR A 44 2.113 3.808 3.827 1.00 0.00 C ATOM 622 CG TYR A 44 1.636 4.758 4.902 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.972 6.105 4.865 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.847 4.308 5.954 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.539 6.977 5.845 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.408 5.172 6.938 1.00 0.00 C ATOM 627 CZ TYR A 44 0.757 6.505 6.879 1.00 0.00 C ATOM 628 OH TYR A 44 0.322 7.371 7.857 1.00 0.00 O ATOM 0 H TYR A 44 -0.237 3.079 3.603 1.00 0.00 H new ATOM 0 HA TYR A 44 1.340 4.973 2.195 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.029 2.785 4.195 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.170 3.992 3.635 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.583 6.477 4.056 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.572 3.265 6.003 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.811 8.021 5.802 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.205 4.806 7.749 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.219 6.881 8.511 1.00 0.00 H new ATOM 638 N PRO A 45 2.951 3.723 0.699 1.00 0.00 N ATOM 639 CA PRO A 45 3.692 3.058 -0.377 1.00 0.00 C ATOM 640 C PRO A 45 4.669 2.014 0.152 1.00 0.00 C ATOM 641 O PRO A 45 4.776 0.917 -0.396 1.00 0.00 O ATOM 642 CB PRO A 45 4.449 4.207 -1.048 1.00 0.00 C ATOM 643 CG PRO A 45 4.589 5.241 0.014 1.00 0.00 C ATOM 644 CD PRO A 45 3.354 5.129 0.866 1.00 0.00 C ATOM 0 HA PRO A 45 3.031 2.513 -1.051 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.423 3.880 -1.412 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.901 4.594 -1.907 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.488 5.073 0.606 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.675 6.237 -0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.563 5.366 1.909 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.573 5.813 0.534 1.00 0.00 H new ATOM 652 N GLU A 46 5.379 2.362 1.221 1.00 0.00 N ATOM 653 CA GLU A 46 6.348 1.453 1.822 1.00 0.00 C ATOM 654 C GLU A 46 5.678 0.151 2.253 1.00 0.00 C ATOM 655 O GLU A 46 6.248 -0.931 2.110 1.00 0.00 O ATOM 656 CB GLU A 46 7.022 2.114 3.026 1.00 0.00 C ATOM 657 CG GLU A 46 6.091 2.318 4.209 1.00 0.00 C ATOM 658 CD GLU A 46 6.585 3.387 5.164 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.440 4.584 4.842 1.00 0.00 O ATOM 660 OE2 GLU A 46 7.118 3.025 6.234 1.00 0.00 O ATOM 0 H GLU A 46 5.301 3.266 1.688 1.00 0.00 H new ATOM 0 HA GLU A 46 7.105 1.222 1.072 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.867 1.501 3.341 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.425 3.080 2.721 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.101 2.592 3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.983 1.377 4.748 1.00 0.00 H new ATOM 667 N VAL A 47 4.463 0.264 2.781 1.00 0.00 N ATOM 668 CA VAL A 47 3.714 -0.903 3.232 1.00 0.00 C ATOM 669 C VAL A 47 3.554 -1.921 2.108 1.00 0.00 C ATOM 670 O VAL A 47 3.813 -3.111 2.293 1.00 0.00 O ATOM 671 CB VAL A 47 2.320 -0.508 3.754 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.531 -1.744 4.159 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.443 0.462 4.919 1.00 0.00 C ATOM 0 H VAL A 47 3.977 1.152 2.907 1.00 0.00 H new ATOM 0 HA VAL A 47 4.285 -1.351 4.046 1.00 0.00 H new ATOM 0 HB VAL A 47 1.778 -0.008 2.951 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.549 -1.445 4.525 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.412 -2.399 3.296 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.066 -2.275 4.947 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.449 0.731 5.275 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.003 -0.009 5.727 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.966 1.360 4.591 1.00 0.00 H new ATOM 683 N HIS A 48 3.126 -1.446 0.943 1.00 0.00 N ATOM 684 CA HIS A 48 2.933 -2.316 -0.212 1.00 0.00 C ATOM 685 C HIS A 48 4.078 -2.159 -1.208 1.00 0.00 C ATOM 686 O HIS A 48 3.889 -2.304 -2.415 1.00 0.00 O ATOM 687 CB HIS A 48 1.601 -2.002 -0.895 1.00 0.00 C ATOM 688 CG HIS A 48 1.562 -0.651 -1.540 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.076 -0.215 -2.714 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 0.938 0.438 -0.969 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.755 1.115 -2.830 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.068 1.485 -1.764 1.00 0.00 N flip ATOM 0 H HIS A 48 2.906 -0.464 0.774 1.00 0.00 H new ATOM 0 HA HIS A 48 2.919 -3.348 0.139 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.402 -2.762 -1.650 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.800 -2.067 -0.158 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.604 -0.771 -3.387 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.423 0.435 -0.020 1.00 0.00 H new ATOM 0 HE1 HIS A 48 2.021 1.755 -3.658 1.00 0.00 H new ATOM 700 N GLY A 49 5.267 -1.861 -0.693 1.00 0.00 N ATOM 701 CA GLY A 49 6.425 -1.689 -1.551 1.00 0.00 C ATOM 702 C GLY A 49 6.072 -1.047 -2.879 1.00 0.00 C ATOM 703 O GLY A 49 6.108 -1.701 -3.922 1.00 0.00 O ATOM 0 H GLY A 49 5.449 -1.736 0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.165 -1.074 -1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.887 -2.660 -1.731 1.00 0.00 H new ATOM 707 N CYS A 50 5.730 0.236 -2.841 1.00 0.00 N ATOM 708 CA CYS A 50 5.367 0.967 -4.050 1.00 0.00 C ATOM 709 C CYS A 50 6.410 0.760 -5.144 1.00 0.00 C ATOM 710 O CYS A 50 7.579 1.113 -4.978 1.00 0.00 O ATOM 711 CB CYS A 50 5.220 2.458 -3.744 1.00 0.00 C ATOM 712 SG CYS A 50 4.244 3.378 -4.977 1.00 0.00 S ATOM 0 H CYS A 50 5.696 0.792 -1.986 1.00 0.00 H new ATOM 0 HA CYS A 50 4.412 0.581 -4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.752 2.573 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.212 2.904 -3.676 1.00 0.00 H new ATOM 0 HG CYS A 50 3.185 2.692 -5.292 1.00 0.00 H new