USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 362 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 19 CYS SG : rot 172:sc= 0.0213 USER MOD Set 1.2: A 21 CYS SG : rot -79:sc= 0.688 USER MOD Set 1.3: A 23 THR OG1 : rot 70:sc= 1.2 USER MOD Set 1.4: A 31 MET CE :methyl -142:sc= -1.52 (180deg=-2.46!) USER MOD Set 1.5: A 42 HIS : no HD1:sc= 0.161 K(o=0.31,f=-3.7) USER MOD Set 1.6: A 45 CYS SG : rot 180:sc= -0.237 USER MOD Set 2.1: A 34 CYS SG : rot 179:sc= 0.508 USER MOD Set 2.2: A 37 CYS SG : rot -40:sc= -0.931 USER MOD Set 2.3: A 60 CYS SG : rot -124:sc= -0.0718 USER MOD Set 2.4: A 63 CYS SG : rot 83:sc= 0.665 USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00137) USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0418) USER MOD Single : A 41 HIS : no HD1:sc= -0.178 X(o=-0.18,f=0.00022) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.109 USER MOD Single : A 49 ASN : amide:sc= -0.0778 X(o=-0.078,f=0) USER MOD Single : A 50 ASN : amide:sc= -0.706 K(o=-0.71,f=-2.5!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -137:sc= 0.629 (180deg=-0.74) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 3.443 11.779 6.485 1.00 0.00 N ATOM 218 CA VAL A 17 4.548 10.969 5.985 1.00 0.00 C ATOM 219 C VAL A 17 5.152 10.118 7.096 1.00 0.00 C ATOM 220 O VAL A 17 6.371 9.973 7.188 1.00 0.00 O ATOM 221 CB VAL A 17 5.653 11.846 5.367 1.00 0.00 C ATOM 222 CG1 VAL A 17 5.111 12.632 4.182 1.00 0.00 C ATOM 223 CG2 VAL A 17 6.239 12.781 6.414 1.00 0.00 C ATOM 0 HA VAL A 17 4.138 10.317 5.213 1.00 0.00 H new ATOM 0 HB VAL A 17 6.450 11.196 5.007 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.906 13.246 3.758 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.744 11.940 3.424 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.295 13.274 4.514 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.018 13.393 5.960 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.453 13.426 6.806 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.666 12.194 7.227 1.00 0.00 H new ATOM 233 N ASP A 18 4.292 9.556 7.938 1.00 0.00 N ATOM 234 CA ASP A 18 4.740 8.717 9.043 1.00 0.00 C ATOM 235 C ASP A 18 5.171 7.343 8.542 1.00 0.00 C ATOM 236 O ASP A 18 4.381 6.612 7.943 1.00 0.00 O ATOM 237 CB ASP A 18 3.628 8.569 10.083 1.00 0.00 C ATOM 238 CG ASP A 18 4.129 7.979 11.386 1.00 0.00 C ATOM 239 OD1 ASP A 18 5.290 8.254 11.756 1.00 0.00 O ATOM 240 OD2 ASP A 18 3.360 7.242 12.038 1.00 0.00 O ATOM 0 H ASP A 18 3.280 9.666 7.876 1.00 0.00 H new ATOM 0 HA ASP A 18 5.599 9.200 9.508 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.183 9.545 10.277 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.839 7.934 9.679 1.00 0.00 H new ATOM 245 N CYS A 19 6.430 6.996 8.790 1.00 0.00 N ATOM 246 CA CYS A 19 6.968 5.710 8.363 1.00 0.00 C ATOM 247 C CYS A 19 7.075 4.747 9.542 1.00 0.00 C ATOM 248 O CYS A 19 6.830 5.122 10.689 1.00 0.00 O ATOM 249 CB CYS A 19 8.342 5.898 7.717 1.00 0.00 C ATOM 250 SG CYS A 19 8.798 4.580 6.544 1.00 0.00 S ATOM 0 H CYS A 19 7.097 7.588 9.285 1.00 0.00 H new ATOM 0 HA CYS A 19 6.284 5.283 7.629 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.359 6.855 7.196 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.097 5.949 8.502 1.00 0.00 H new ATOM 0 HG CYS A 19 9.891 4.911 5.923 1.00 0.00 H new ATOM 255 N LYS A 20 7.443 3.504 9.251 1.00 0.00 N ATOM 256 CA LYS A 20 7.585 2.486 10.285 1.00 0.00 C ATOM 257 C LYS A 20 8.941 2.595 10.974 1.00 0.00 C ATOM 258 O LYS A 20 9.044 2.446 12.192 1.00 0.00 O ATOM 259 CB LYS A 20 7.419 1.089 9.681 1.00 0.00 C ATOM 260 CG LYS A 20 8.420 0.779 8.582 1.00 0.00 C ATOM 261 CD LYS A 20 8.386 -0.690 8.196 1.00 0.00 C ATOM 262 CE LYS A 20 9.177 -1.543 9.176 1.00 0.00 C ATOM 263 NZ LYS A 20 10.643 -1.450 8.935 1.00 0.00 N ATOM 0 H LYS A 20 7.648 3.177 8.307 1.00 0.00 H new ATOM 0 HA LYS A 20 6.805 2.649 11.029 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.519 0.346 10.472 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.410 0.993 9.280 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.202 1.391 7.707 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.423 1.045 8.916 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.352 -1.035 8.164 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.794 -0.813 7.193 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.956 -1.225 10.195 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.860 -2.582 9.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.145 -2.059 9.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.856 -1.761 7.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.953 -0.465 9.058 1.00 0.00 H new ATOM 277 N CYS A 21 9.980 2.858 10.188 1.00 0.00 N ATOM 278 CA CYS A 21 11.330 2.989 10.721 1.00 0.00 C ATOM 279 C CYS A 21 11.364 3.984 11.877 1.00 0.00 C ATOM 280 O CYS A 21 11.938 3.709 12.930 1.00 0.00 O ATOM 281 CB CYS A 21 12.295 3.435 9.621 1.00 0.00 C ATOM 282 SG CYS A 21 11.891 5.054 8.890 1.00 0.00 S ATOM 0 H CYS A 21 9.912 2.985 9.178 1.00 0.00 H new ATOM 0 HA CYS A 21 11.642 2.014 11.095 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.304 3.475 10.032 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.302 2.683 8.832 1.00 0.00 H new ATOM 0 HG CYS A 21 10.920 4.915 8.037 1.00 0.00 H new ATOM 287 N GLY A 22 10.744 5.142 11.672 1.00 0.00 N ATOM 288 CA GLY A 22 10.715 6.161 12.705 1.00 0.00 C ATOM 289 C GLY A 22 10.927 7.556 12.150 1.00 0.00 C ATOM 290 O GLY A 22 11.515 8.413 12.811 1.00 0.00 O ATOM 0 H GLY A 22 10.261 5.393 10.809 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.757 6.121 13.223 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.487 5.946 13.444 1.00 0.00 H new ATOM 294 N THR A 23 10.449 7.785 10.931 1.00 0.00 N ATOM 295 CA THR A 23 10.592 9.084 10.286 1.00 0.00 C ATOM 296 C THR A 23 9.341 9.934 10.479 1.00 0.00 C ATOM 297 O THR A 23 8.219 9.432 10.408 1.00 0.00 O ATOM 298 CB THR A 23 10.870 8.935 8.778 1.00 0.00 C ATOM 299 OG1 THR A 23 12.058 8.163 8.573 1.00 0.00 O ATOM 300 CG2 THR A 23 11.024 10.298 8.119 1.00 0.00 C ATOM 0 H THR A 23 9.959 7.087 10.371 1.00 0.00 H new ATOM 0 HA THR A 23 11.441 9.579 10.757 1.00 0.00 H new ATOM 0 HB THR A 23 10.022 8.423 8.323 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.891 7.232 8.829 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.220 10.168 7.055 1.00 0.00 H new ATOM 0 HG22 THR A 23 10.107 10.872 8.252 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.856 10.832 8.578 1.00 0.00 H new ATOM 308 N LYS A 24 9.541 11.225 10.723 1.00 0.00 N ATOM 309 CA LYS A 24 8.429 12.147 10.925 1.00 0.00 C ATOM 310 C LYS A 24 8.177 12.978 9.671 1.00 0.00 C ATOM 311 O LYS A 24 7.040 13.106 9.217 1.00 0.00 O ATOM 312 CB LYS A 24 8.714 13.069 12.112 1.00 0.00 C ATOM 313 CG LYS A 24 9.965 13.913 11.941 1.00 0.00 C ATOM 314 CD LYS A 24 10.595 14.254 13.281 1.00 0.00 C ATOM 315 CE LYS A 24 9.989 15.516 13.876 1.00 0.00 C ATOM 316 NZ LYS A 24 10.485 16.744 13.196 1.00 0.00 N ATOM 0 H LYS A 24 10.463 11.657 10.786 1.00 0.00 H new ATOM 0 HA LYS A 24 7.536 11.559 11.136 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.859 13.728 12.262 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.814 12.465 13.014 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.686 13.376 11.325 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.715 14.832 11.411 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.457 13.422 13.972 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.669 14.389 13.155 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.903 15.470 13.796 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.228 15.568 14.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.200 17.582 13.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.522 16.710 13.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.079 16.799 12.240 1.00 0.00 H new ATOM 330 N ASP A 25 9.245 13.540 9.114 1.00 0.00 N ATOM 331 CA ASP A 25 9.140 14.356 7.911 1.00 0.00 C ATOM 332 C ASP A 25 9.968 13.761 6.776 1.00 0.00 C ATOM 333 O ASP A 25 10.660 12.760 6.959 1.00 0.00 O ATOM 334 CB ASP A 25 9.599 15.787 8.198 1.00 0.00 C ATOM 335 CG ASP A 25 11.080 15.868 8.510 1.00 0.00 C ATOM 336 OD1 ASP A 25 11.887 15.373 7.695 1.00 0.00 O ATOM 337 OD2 ASP A 25 11.433 16.428 9.569 1.00 0.00 O ATOM 0 H ASP A 25 10.193 13.445 9.477 1.00 0.00 H new ATOM 0 HA ASP A 25 8.094 14.373 7.603 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.377 16.416 7.336 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.031 16.186 9.039 1.00 0.00 H new ATOM 342 N ASP A 26 9.891 14.383 5.605 1.00 0.00 N ATOM 343 CA ASP A 26 10.633 13.916 4.440 1.00 0.00 C ATOM 344 C ASP A 26 12.131 13.889 4.725 1.00 0.00 C ATOM 345 O ASP A 26 12.714 14.895 5.130 1.00 0.00 O ATOM 346 CB ASP A 26 10.346 14.810 3.233 1.00 0.00 C ATOM 347 CG ASP A 26 11.505 14.853 2.257 1.00 0.00 C ATOM 348 OD1 ASP A 26 12.185 13.818 2.097 1.00 0.00 O ATOM 349 OD2 ASP A 26 11.733 15.922 1.652 1.00 0.00 O ATOM 0 H ASP A 26 9.322 15.213 5.437 1.00 0.00 H new ATOM 0 HA ASP A 26 10.306 12.901 4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.455 14.448 2.720 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.127 15.821 3.577 1.00 0.00 H new ATOM 354 N ASP A 27 12.748 12.732 4.513 1.00 0.00 N ATOM 355 CA ASP A 27 14.179 12.574 4.747 1.00 0.00 C ATOM 356 C ASP A 27 14.962 12.722 3.446 1.00 0.00 C ATOM 357 O ASP A 27 15.966 13.430 3.392 1.00 0.00 O ATOM 358 CB ASP A 27 14.466 11.210 5.377 1.00 0.00 C ATOM 359 CG ASP A 27 15.896 10.757 5.150 1.00 0.00 C ATOM 360 OD1 ASP A 27 16.227 10.391 4.003 1.00 0.00 O ATOM 361 OD2 ASP A 27 16.682 10.771 6.120 1.00 0.00 O ATOM 0 H ASP A 27 12.280 11.889 4.179 1.00 0.00 H new ATOM 0 HA ASP A 27 14.499 13.358 5.434 1.00 0.00 H new ATOM 0 HB2 ASP A 27 14.269 11.259 6.448 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.783 10.470 4.961 1.00 0.00 H new ATOM 366 N GLY A 28 14.495 12.049 2.400 1.00 0.00 N ATOM 367 CA GLY A 28 15.164 12.118 1.114 1.00 0.00 C ATOM 368 C GLY A 28 14.692 11.042 0.156 1.00 0.00 C ATOM 369 O GLY A 28 14.576 11.281 -1.046 1.00 0.00 O ATOM 0 H GLY A 28 13.665 11.457 2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.990 13.098 0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.240 12.022 1.262 1.00 0.00 H new ATOM 373 N GLU A 29 14.422 9.855 0.688 1.00 0.00 N ATOM 374 CA GLU A 29 13.963 8.738 -0.129 1.00 0.00 C ATOM 375 C GLU A 29 12.514 8.942 -0.564 1.00 0.00 C ATOM 376 O GLU A 29 11.708 9.509 0.173 1.00 0.00 O ATOM 377 CB GLU A 29 14.095 7.424 0.642 1.00 0.00 C ATOM 378 CG GLU A 29 15.519 7.110 1.070 1.00 0.00 C ATOM 379 CD GLU A 29 16.376 6.611 -0.077 1.00 0.00 C ATOM 380 OE1 GLU A 29 16.749 7.434 -0.940 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.674 5.399 -0.113 1.00 0.00 O ATOM 0 H GLU A 29 14.513 9.642 1.681 1.00 0.00 H new ATOM 0 HA GLU A 29 14.589 8.692 -1.020 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.460 7.466 1.527 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.723 6.609 0.021 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.973 8.006 1.495 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.500 6.358 1.859 1.00 0.00 H new ATOM 388 N ARG A 30 12.193 8.476 -1.767 1.00 0.00 N ATOM 389 CA ARG A 30 10.843 8.608 -2.301 1.00 0.00 C ATOM 390 C ARG A 30 9.825 7.947 -1.376 1.00 0.00 C ATOM 391 O ARG A 30 10.159 7.039 -0.617 1.00 0.00 O ATOM 392 CB ARG A 30 10.760 7.984 -3.696 1.00 0.00 C ATOM 393 CG ARG A 30 9.414 8.181 -4.373 1.00 0.00 C ATOM 394 CD ARG A 30 9.267 7.286 -5.593 1.00 0.00 C ATOM 395 NE ARG A 30 9.996 7.808 -6.746 1.00 0.00 N ATOM 396 CZ ARG A 30 9.492 8.698 -7.593 1.00 0.00 C ATOM 397 NH1 ARG A 30 8.262 9.163 -7.417 1.00 0.00 N ATOM 398 NH2 ARG A 30 10.217 9.125 -8.619 1.00 0.00 N ATOM 0 H ARG A 30 12.849 8.004 -2.389 1.00 0.00 H new ATOM 0 HA ARG A 30 10.609 9.670 -2.371 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.540 8.415 -4.324 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.966 6.916 -3.620 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.614 7.966 -3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.304 9.224 -4.670 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.632 6.287 -5.356 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.211 7.188 -5.846 1.00 0.00 H new ATOM 0 HE ARG A 30 10.944 7.470 -6.910 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.701 8.837 -6.630 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.877 9.847 -8.069 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.163 8.770 -8.758 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.828 9.809 -9.269 1.00 0.00 H new ATOM 412 N MET A 31 8.581 8.412 -1.445 1.00 0.00 N ATOM 413 CA MET A 31 7.515 7.866 -0.614 1.00 0.00 C ATOM 414 C MET A 31 6.207 7.781 -1.395 1.00 0.00 C ATOM 415 O MET A 31 5.968 8.565 -2.314 1.00 0.00 O ATOM 416 CB MET A 31 7.321 8.727 0.635 1.00 0.00 C ATOM 417 CG MET A 31 8.520 8.721 1.569 1.00 0.00 C ATOM 418 SD MET A 31 8.181 9.538 3.140 1.00 0.00 S ATOM 419 CE MET A 31 9.492 10.758 3.178 1.00 0.00 C ATOM 0 H MET A 31 8.287 9.165 -2.067 1.00 0.00 H new ATOM 0 HA MET A 31 7.804 6.859 -0.311 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.113 9.753 0.331 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.445 8.372 1.179 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.824 7.691 1.758 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.359 9.216 1.080 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.865 10.860 4.197 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.304 10.440 2.524 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.106 11.718 2.836 1.00 0.00 H new ATOM 429 N LEU A 32 5.363 6.824 -1.024 1.00 0.00 N ATOM 430 CA LEU A 32 4.079 6.636 -1.691 1.00 0.00 C ATOM 431 C LEU A 32 2.951 6.503 -0.672 1.00 0.00 C ATOM 432 O LEU A 32 3.086 5.800 0.329 1.00 0.00 O ATOM 433 CB LEU A 32 4.123 5.396 -2.585 1.00 0.00 C ATOM 434 CG LEU A 32 4.001 4.049 -1.870 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.524 2.974 -2.835 1.00 0.00 C ATOM 436 CD2 LEU A 32 5.331 3.655 -1.245 1.00 0.00 C ATOM 0 H LEU A 32 5.545 6.167 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 32 3.886 7.514 -2.308 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.318 5.471 -3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.061 5.406 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 32 3.263 4.147 -1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.443 2.023 -2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.549 3.251 -3.235 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.238 2.877 -3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.226 2.694 -0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.089 3.575 -2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.632 4.413 -0.522 1.00 0.00 H new ATOM 448 N ALA A 33 1.840 7.182 -0.936 1.00 0.00 N ATOM 449 CA ALA A 33 0.687 7.136 -0.044 1.00 0.00 C ATOM 450 C ALA A 33 -0.034 5.797 -0.148 1.00 0.00 C ATOM 451 O ALA A 33 -0.237 5.273 -1.243 1.00 0.00 O ATOM 452 CB ALA A 33 -0.268 8.278 -0.358 1.00 0.00 C ATOM 0 H ALA A 33 1.713 7.770 -1.760 1.00 0.00 H new ATOM 0 HA ALA A 33 1.045 7.247 0.979 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.124 8.232 0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.247 9.230 -0.226 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.612 8.192 -1.389 1.00 0.00 H new ATOM 458 N CYS A 34 -0.419 5.247 0.999 1.00 0.00 N ATOM 459 CA CYS A 34 -1.117 3.968 1.038 1.00 0.00 C ATOM 460 C CYS A 34 -2.539 4.108 0.503 1.00 0.00 C ATOM 461 O CYS A 34 -3.431 4.594 1.200 1.00 0.00 O ATOM 462 CB CYS A 34 -1.150 3.425 2.468 1.00 0.00 C ATOM 463 SG CYS A 34 -2.365 2.093 2.730 1.00 0.00 S ATOM 0 H CYS A 34 -0.259 5.668 1.914 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.576 3.267 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.158 3.054 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.372 4.245 3.151 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.306 1.689 3.964 1.00 0.00 H new ATOM 468 N ASP A 35 -2.744 3.679 -0.737 1.00 0.00 N ATOM 469 CA ASP A 35 -4.057 3.754 -1.366 1.00 0.00 C ATOM 470 C ASP A 35 -5.164 3.511 -0.344 1.00 0.00 C ATOM 471 O ASP A 35 -6.213 4.151 -0.387 1.00 0.00 O ATOM 472 CB ASP A 35 -4.162 2.735 -2.502 1.00 0.00 C ATOM 473 CG ASP A 35 -5.546 2.696 -3.119 1.00 0.00 C ATOM 474 OD1 ASP A 35 -6.477 2.190 -2.457 1.00 0.00 O ATOM 475 OD2 ASP A 35 -5.699 3.171 -4.264 1.00 0.00 O ATOM 0 H ASP A 35 -2.017 3.275 -1.327 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.179 4.757 -1.776 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.431 2.978 -3.273 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.909 1.745 -2.123 1.00 0.00 H new ATOM 480 N GLY A 36 -4.921 2.580 0.574 1.00 0.00 N ATOM 481 CA GLY A 36 -5.906 2.268 1.593 1.00 0.00 C ATOM 482 C GLY A 36 -6.342 3.493 2.372 1.00 0.00 C ATOM 483 O GLY A 36 -7.475 3.954 2.237 1.00 0.00 O ATOM 0 H GLY A 36 -4.060 2.037 0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.777 1.810 1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.491 1.532 2.282 1.00 0.00 H new ATOM 487 N CYS A 37 -5.440 4.022 3.193 1.00 0.00 N ATOM 488 CA CYS A 37 -5.737 5.199 4.000 1.00 0.00 C ATOM 489 C CYS A 37 -5.149 6.456 3.365 1.00 0.00 C ATOM 490 O CYS A 37 -5.858 7.433 3.127 1.00 0.00 O ATOM 491 CB CYS A 37 -5.186 5.025 5.417 1.00 0.00 C ATOM 492 SG CYS A 37 -3.475 4.401 5.477 1.00 0.00 S ATOM 0 H CYS A 37 -4.497 3.653 3.317 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.820 5.310 4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.230 5.984 5.933 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.831 4.338 5.965 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.318 3.478 4.575 1.00 0.00 H new ATOM 497 N GLY A 38 -3.849 6.422 3.092 1.00 0.00 N ATOM 498 CA GLY A 38 -3.187 7.563 2.487 1.00 0.00 C ATOM 499 C GLY A 38 -1.974 8.015 3.274 1.00 0.00 C ATOM 500 O GLY A 38 -1.812 9.203 3.553 1.00 0.00 O ATOM 0 H GLY A 38 -3.242 5.624 3.279 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.883 7.306 1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.894 8.389 2.408 1.00 0.00 H new ATOM 504 N VAL A 39 -1.118 7.064 3.636 1.00 0.00 N ATOM 505 CA VAL A 39 0.088 7.371 4.398 1.00 0.00 C ATOM 506 C VAL A 39 1.341 7.119 3.567 1.00 0.00 C ATOM 507 O VAL A 39 1.623 5.986 3.178 1.00 0.00 O ATOM 508 CB VAL A 39 0.164 6.533 5.688 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.452 6.829 6.441 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.050 6.797 6.566 1.00 0.00 C ATOM 0 H VAL A 39 -1.237 6.076 3.414 1.00 0.00 H new ATOM 0 HA VAL A 39 0.037 8.427 4.662 1.00 0.00 H new ATOM 0 HB VAL A 39 0.165 5.477 5.416 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.489 6.228 7.350 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.307 6.585 5.810 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.485 7.886 6.704 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.980 6.197 7.473 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.084 7.854 6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.957 6.530 6.023 1.00 0.00 H new ATOM 520 N TRP A 40 2.089 8.183 3.299 1.00 0.00 N ATOM 521 CA TRP A 40 3.314 8.078 2.514 1.00 0.00 C ATOM 522 C TRP A 40 4.337 7.193 3.217 1.00 0.00 C ATOM 523 O TRP A 40 4.794 7.509 4.316 1.00 0.00 O ATOM 524 CB TRP A 40 3.906 9.467 2.267 1.00 0.00 C ATOM 525 CG TRP A 40 2.964 10.399 1.568 1.00 0.00 C ATOM 526 CD1 TRP A 40 1.877 11.024 2.109 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.024 10.810 0.198 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.258 11.798 1.158 1.00 0.00 N ATOM 529 CE2 TRP A 40 1.943 11.685 -0.023 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.888 10.525 -0.864 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.704 12.275 -1.261 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.649 11.111 -2.092 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.565 11.978 -2.283 1.00 0.00 C ATOM 0 H TRP A 40 1.869 9.128 3.613 1.00 0.00 H new ATOM 0 HA TRP A 40 3.065 7.622 1.556 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.197 9.905 3.222 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.814 9.366 1.672 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.552 10.924 3.134 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.423 12.365 1.307 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.727 9.859 -0.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.869 12.943 -1.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.309 10.897 -2.919 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.406 12.420 -3.255 1.00 0.00 H new ATOM 544 N HIS A 41 4.693 6.084 2.577 1.00 0.00 N ATOM 545 CA HIS A 41 5.663 5.153 3.142 1.00 0.00 C ATOM 546 C HIS A 41 6.956 5.158 2.332 1.00 0.00 C ATOM 547 O HIS A 41 6.939 5.364 1.118 1.00 0.00 O ATOM 548 CB HIS A 41 5.081 3.740 3.187 1.00 0.00 C ATOM 549 CG HIS A 41 4.137 3.517 4.328 1.00 0.00 C ATOM 550 ND1 HIS A 41 4.561 3.252 5.614 1.00 0.00 N ATOM 551 CD2 HIS A 41 2.785 3.521 4.373 1.00 0.00 C ATOM 552 CE1 HIS A 41 3.509 3.102 6.399 1.00 0.00 C ATOM 553 NE2 HIS A 41 2.419 3.261 5.670 1.00 0.00 N ATOM 0 H HIS A 41 4.324 5.808 1.667 1.00 0.00 H new ATOM 0 HA HIS A 41 5.890 5.476 4.158 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.560 3.541 2.251 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.898 3.022 3.256 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.117 3.696 3.542 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.536 2.886 7.457 1.00 0.00 H new ATOM 0 HE2 HIS A 41 1.461 3.200 6.015 1.00 0.00 H new ATOM 562 N HIS A 42 8.076 4.931 3.012 1.00 0.00 N ATOM 563 CA HIS A 42 9.378 4.909 2.355 1.00 0.00 C ATOM 564 C HIS A 42 9.495 3.709 1.420 1.00 0.00 C ATOM 565 O HIS A 42 9.744 2.586 1.862 1.00 0.00 O ATOM 566 CB HIS A 42 10.497 4.872 3.395 1.00 0.00 C ATOM 567 CG HIS A 42 10.870 6.223 3.924 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.042 6.485 5.266 1.00 0.00 N ATOM 569 CD2 HIS A 42 11.105 7.391 3.281 1.00 0.00 C ATOM 570 CE1 HIS A 42 11.365 7.756 5.427 1.00 0.00 C ATOM 571 NE2 HIS A 42 11.410 8.328 4.237 1.00 0.00 N ATOM 0 H HIS A 42 8.108 4.760 4.017 1.00 0.00 H new ATOM 0 HA HIS A 42 9.474 5.819 1.762 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.188 4.238 4.226 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.378 4.409 2.952 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.061 7.555 2.214 1.00 0.00 H new ATOM 0 HE1 HIS A 42 11.559 8.244 6.371 1.00 0.00 H new ATOM 0 HE2 HIS A 42 11.635 9.307 4.058 1.00 0.00 H new ATOM 579 N THR A 43 9.314 3.952 0.126 1.00 0.00 N ATOM 580 CA THR A 43 9.397 2.892 -0.870 1.00 0.00 C ATOM 581 C THR A 43 10.435 1.847 -0.475 1.00 0.00 C ATOM 582 O THR A 43 10.157 0.647 -0.487 1.00 0.00 O ATOM 583 CB THR A 43 9.754 3.453 -2.259 1.00 0.00 C ATOM 584 OG1 THR A 43 11.022 4.116 -2.209 1.00 0.00 O ATOM 585 CG2 THR A 43 8.687 4.424 -2.741 1.00 0.00 C ATOM 0 H THR A 43 9.109 4.875 -0.257 1.00 0.00 H new ATOM 0 HA THR A 43 8.413 2.425 -0.917 1.00 0.00 H new ATOM 0 HB THR A 43 9.808 2.620 -2.960 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.242 4.468 -3.097 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.961 4.807 -3.724 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.729 3.909 -2.807 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.605 5.253 -2.038 1.00 0.00 H new ATOM 593 N ARG A 44 11.630 2.309 -0.124 1.00 0.00 N ATOM 594 CA ARG A 44 12.709 1.414 0.274 1.00 0.00 C ATOM 595 C ARG A 44 12.320 0.610 1.511 1.00 0.00 C ATOM 596 O ARG A 44 12.281 -0.621 1.478 1.00 0.00 O ATOM 597 CB ARG A 44 13.986 2.210 0.551 1.00 0.00 C ATOM 598 CG ARG A 44 15.064 1.405 1.258 1.00 0.00 C ATOM 599 CD ARG A 44 16.456 1.894 0.889 1.00 0.00 C ATOM 600 NE ARG A 44 16.689 3.266 1.331 1.00 0.00 N ATOM 601 CZ ARG A 44 17.897 3.769 1.562 1.00 0.00 C ATOM 602 NH1 ARG A 44 18.975 3.016 1.393 1.00 0.00 N ATOM 603 NH2 ARG A 44 18.028 5.027 1.963 1.00 0.00 N ATOM 0 H ARG A 44 11.876 3.299 -0.107 1.00 0.00 H new ATOM 0 HA ARG A 44 12.893 0.720 -0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.383 2.583 -0.393 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.737 3.080 1.158 1.00 0.00 H new ATOM 0 HG2 ARG A 44 14.926 1.478 2.337 1.00 0.00 H new ATOM 0 HG3 ARG A 44 14.965 0.352 0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 44 17.202 1.237 1.337 1.00 0.00 H new ATOM 0 HD3 ARG A 44 16.587 1.834 -0.191 1.00 0.00 H new ATOM 0 HE ARG A 44 15.880 3.872 1.470 1.00 0.00 H new ATOM 0 HH11 ARG A 44 18.878 2.048 1.085 1.00 0.00 H new ATOM 0 HH12 ARG A 44 19.901 3.404 1.571 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.201 5.609 2.094 1.00 0.00 H new ATOM 0 HH22 ARG A 44 18.956 5.412 2.140 1.00 0.00 H new ATOM 617 N CYS A 45 12.032 1.313 2.601 1.00 0.00 N ATOM 618 CA CYS A 45 11.646 0.667 3.849 1.00 0.00 C ATOM 619 C CYS A 45 10.696 -0.498 3.588 1.00 0.00 C ATOM 620 O CYS A 45 11.008 -1.649 3.896 1.00 0.00 O ATOM 621 CB CYS A 45 10.985 1.678 4.789 1.00 0.00 C ATOM 622 SG CYS A 45 12.159 2.789 5.629 1.00 0.00 S ATOM 0 H CYS A 45 12.059 2.332 2.645 1.00 0.00 H new ATOM 0 HA CYS A 45 12.548 0.278 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 45 10.277 2.279 4.219 1.00 0.00 H new ATOM 0 HB3 CYS A 45 10.411 1.137 5.541 1.00 0.00 H new ATOM 0 HG CYS A 45 11.506 3.608 6.399 1.00 0.00 H new ATOM 627 N ILE A 46 9.535 -0.191 3.018 1.00 0.00 N ATOM 628 CA ILE A 46 8.540 -1.212 2.713 1.00 0.00 C ATOM 629 C ILE A 46 9.160 -2.369 1.937 1.00 0.00 C ATOM 630 O ILE A 46 8.770 -3.524 2.108 1.00 0.00 O ATOM 631 CB ILE A 46 7.369 -0.631 1.899 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.882 -0.011 0.598 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.612 0.401 2.722 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.781 0.351 -0.374 1.00 0.00 C ATOM 0 H ILE A 46 9.261 0.756 2.758 1.00 0.00 H new ATOM 0 HA ILE A 46 8.161 -1.579 3.667 1.00 0.00 H new ATOM 0 HB ILE A 46 6.683 -1.440 1.648 1.00 0.00 H new ATOM 0 HG12 ILE A 46 8.457 0.885 0.834 1.00 0.00 H new ATOM 0 HG13 ILE A 46 8.565 -0.710 0.116 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.787 0.802 2.133 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.219 -0.070 3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.287 1.210 3.000 1.00 0.00 H new ATOM 0 HD11 ILE A 46 7.218 0.785 -1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 46 6.221 -0.545 -0.639 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.110 1.075 0.089 1.00 0.00 H new ATOM 646 N GLY A 47 10.129 -2.051 1.084 1.00 0.00 N ATOM 647 CA GLY A 47 10.788 -3.076 0.295 1.00 0.00 C ATOM 648 C GLY A 47 11.178 -2.584 -1.084 1.00 0.00 C ATOM 649 O GLY A 47 12.288 -2.842 -1.552 1.00 0.00 O ATOM 0 H GLY A 47 10.469 -1.103 0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.679 -3.418 0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 47 10.126 -3.936 0.197 1.00 0.00 H new ATOM 653 N ILE A 48 10.264 -1.875 -1.739 1.00 0.00 N ATOM 654 CA ILE A 48 10.518 -1.347 -3.073 1.00 0.00 C ATOM 655 C ILE A 48 11.997 -1.030 -3.266 1.00 0.00 C ATOM 656 O ILE A 48 12.675 -0.593 -2.337 1.00 0.00 O ATOM 657 CB ILE A 48 9.692 -0.076 -3.342 1.00 0.00 C ATOM 658 CG1 ILE A 48 8.204 -0.350 -3.116 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.935 0.424 -4.759 1.00 0.00 C ATOM 660 CD1 ILE A 48 7.630 -1.383 -4.061 1.00 0.00 C ATOM 0 H ILE A 48 9.341 -1.653 -1.367 1.00 0.00 H new ATOM 0 HA ILE A 48 10.219 -2.120 -3.781 1.00 0.00 H new ATOM 0 HB ILE A 48 10.009 0.699 -2.644 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.056 -0.686 -2.090 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.650 0.582 -3.229 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.344 1.323 -4.934 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.993 0.654 -4.887 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.643 -0.347 -5.472 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.572 -1.527 -3.843 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.746 -1.040 -5.089 1.00 0.00 H new ATOM 0 HD13 ILE A 48 8.159 -2.328 -3.932 1.00 0.00 H new ATOM 672 N ASN A 49 12.491 -1.252 -4.480 1.00 0.00 N ATOM 673 CA ASN A 49 13.890 -0.988 -4.795 1.00 0.00 C ATOM 674 C ASN A 49 14.050 0.376 -5.461 1.00 0.00 C ATOM 675 O ASN A 49 13.249 0.760 -6.311 1.00 0.00 O ATOM 676 CB ASN A 49 14.443 -2.082 -5.711 1.00 0.00 C ATOM 677 CG ASN A 49 15.952 -2.207 -5.617 1.00 0.00 C ATOM 678 OD1 ASN A 49 16.664 -2.014 -6.602 1.00 0.00 O ATOM 679 ND2 ASN A 49 16.446 -2.531 -4.427 1.00 0.00 N ATOM 0 H ASN A 49 11.944 -1.614 -5.261 1.00 0.00 H new ATOM 0 HA ASN A 49 14.452 -0.985 -3.861 1.00 0.00 H new ATOM 0 HB2 ASN A 49 13.985 -3.036 -5.450 1.00 0.00 H new ATOM 0 HB3 ASN A 49 14.163 -1.865 -6.742 1.00 0.00 H new ATOM 0 HD21 ASN A 49 17.454 -2.629 -4.303 1.00 0.00 H new ATOM 0 HD22 ASN A 49 15.818 -2.682 -3.638 1.00 0.00 H new ATOM 686 N ASN A 50 15.091 1.102 -5.066 1.00 0.00 N ATOM 687 CA ASN A 50 15.357 2.423 -5.624 1.00 0.00 C ATOM 688 C ASN A 50 15.008 2.467 -7.109 1.00 0.00 C ATOM 689 O ASN A 50 14.433 3.440 -7.594 1.00 0.00 O ATOM 690 CB ASN A 50 16.826 2.799 -5.423 1.00 0.00 C ATOM 691 CG ASN A 50 17.722 2.231 -6.506 1.00 0.00 C ATOM 692 OD1 ASN A 50 17.770 1.019 -6.716 1.00 0.00 O ATOM 693 ND2 ASN A 50 18.439 3.107 -7.201 1.00 0.00 N ATOM 0 H ASN A 50 15.764 0.798 -4.362 1.00 0.00 H new ATOM 0 HA ASN A 50 14.730 3.144 -5.100 1.00 0.00 H new ATOM 0 HB2 ASN A 50 16.922 3.885 -5.409 1.00 0.00 H new ATOM 0 HB3 ASN A 50 17.161 2.437 -4.451 1.00 0.00 H new ATOM 0 HD21 ASN A 50 19.060 2.784 -7.942 1.00 0.00 H new ATOM 0 HD22 ASN A 50 18.368 4.103 -6.993 1.00 0.00 H new ATOM 700 N ALA A 51 15.361 1.404 -7.826 1.00 0.00 N ATOM 701 CA ALA A 51 15.084 1.320 -9.254 1.00 0.00 C ATOM 702 C ALA A 51 13.623 0.964 -9.509 1.00 0.00 C ATOM 703 O ALA A 51 12.944 1.619 -10.300 1.00 0.00 O ATOM 704 CB ALA A 51 16.000 0.298 -9.910 1.00 0.00 C ATOM 0 H ALA A 51 15.839 0.590 -7.440 1.00 0.00 H new ATOM 0 HA ALA A 51 15.275 2.299 -9.695 1.00 0.00 H new ATOM 0 HB1 ALA A 51 15.782 0.246 -10.977 1.00 0.00 H new ATOM 0 HB2 ALA A 51 17.039 0.595 -9.766 1.00 0.00 H new ATOM 0 HB3 ALA A 51 15.837 -0.680 -9.458 1.00 0.00 H new ATOM 710 N ASP A 52 13.146 -0.077 -8.836 1.00 0.00 N ATOM 711 CA ASP A 52 11.765 -0.520 -8.990 1.00 0.00 C ATOM 712 C ASP A 52 10.817 0.673 -9.062 1.00 0.00 C ATOM 713 O ASP A 52 11.148 1.769 -8.610 1.00 0.00 O ATOM 714 CB ASP A 52 11.368 -1.434 -7.830 1.00 0.00 C ATOM 715 CG ASP A 52 10.033 -2.115 -8.060 1.00 0.00 C ATOM 716 OD1 ASP A 52 9.961 -2.995 -8.942 1.00 0.00 O ATOM 717 OD2 ASP A 52 9.060 -1.766 -7.359 1.00 0.00 O ATOM 0 H ASP A 52 13.695 -0.630 -8.178 1.00 0.00 H new ATOM 0 HA ASP A 52 11.690 -1.078 -9.923 1.00 0.00 H new ATOM 0 HB2 ASP A 52 12.139 -2.191 -7.688 1.00 0.00 H new ATOM 0 HB3 ASP A 52 11.321 -0.850 -6.911 1.00 0.00 H new ATOM 722 N ALA A 53 9.638 0.451 -9.633 1.00 0.00 N ATOM 723 CA ALA A 53 8.642 1.507 -9.763 1.00 0.00 C ATOM 724 C ALA A 53 7.594 1.412 -8.659 1.00 0.00 C ATOM 725 O ALA A 53 7.610 0.483 -7.851 1.00 0.00 O ATOM 726 CB ALA A 53 7.978 1.441 -11.130 1.00 0.00 C ATOM 0 H ALA A 53 9.349 -0.451 -10.013 1.00 0.00 H new ATOM 0 HA ALA A 53 9.151 2.466 -9.664 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.236 2.236 -11.213 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.732 1.566 -11.907 1.00 0.00 H new ATOM 0 HB3 ALA A 53 7.489 0.474 -11.251 1.00 0.00 H new ATOM 732 N LEU A 54 6.683 2.379 -8.629 1.00 0.00 N ATOM 733 CA LEU A 54 5.627 2.405 -7.623 1.00 0.00 C ATOM 734 C LEU A 54 4.464 1.507 -8.032 1.00 0.00 C ATOM 735 O LEU A 54 3.981 1.551 -9.163 1.00 0.00 O ATOM 736 CB LEU A 54 5.131 3.837 -7.413 1.00 0.00 C ATOM 737 CG LEU A 54 6.167 4.837 -6.899 1.00 0.00 C ATOM 738 CD1 LEU A 54 5.568 6.233 -6.822 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.697 4.406 -5.540 1.00 0.00 C ATOM 0 H LEU A 54 6.655 3.155 -9.290 1.00 0.00 H new ATOM 0 HA LEU A 54 6.041 2.029 -6.687 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.737 4.206 -8.360 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.299 3.813 -6.710 1.00 0.00 H new ATOM 0 HG LEU A 54 7.001 4.860 -7.600 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.320 6.932 -6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.239 6.543 -7.814 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.716 6.226 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.433 5.130 -5.190 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.873 4.353 -4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.165 3.425 -5.626 1.00 0.00 H new ATOM 751 N PRO A 55 4.001 0.673 -7.089 1.00 0.00 N ATOM 752 CA PRO A 55 2.887 -0.250 -7.326 1.00 0.00 C ATOM 753 C PRO A 55 1.554 0.476 -7.477 1.00 0.00 C ATOM 754 O PRO A 55 1.184 1.295 -6.636 1.00 0.00 O ATOM 755 CB PRO A 55 2.879 -1.127 -6.071 1.00 0.00 C ATOM 756 CG PRO A 55 3.506 -0.283 -5.016 1.00 0.00 C ATOM 757 CD PRO A 55 4.528 0.567 -5.718 1.00 0.00 C ATOM 0 HA PRO A 55 3.012 -0.810 -8.253 1.00 0.00 H new ATOM 0 HB2 PRO A 55 1.865 -1.416 -5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 55 3.441 -2.048 -6.228 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.760 0.336 -4.517 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.973 -0.901 -4.249 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.627 1.546 -5.249 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.515 0.104 -5.702 1.00 0.00 H new ATOM 765 N SER A 56 0.838 0.170 -8.554 1.00 0.00 N ATOM 766 CA SER A 56 -0.453 0.797 -8.817 1.00 0.00 C ATOM 767 C SER A 56 -1.229 1.007 -7.520 1.00 0.00 C ATOM 768 O SER A 56 -1.829 2.060 -7.304 1.00 0.00 O ATOM 769 CB SER A 56 -1.273 -0.061 -9.782 1.00 0.00 C ATOM 770 OG SER A 56 -2.499 0.570 -10.108 1.00 0.00 O ATOM 0 H SER A 56 1.129 -0.508 -9.258 1.00 0.00 H new ATOM 0 HA SER A 56 -0.271 1.770 -9.273 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.700 -0.241 -10.691 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.469 -1.034 -9.332 1.00 0.00 H new ATOM 0 HG SER A 56 -3.004 0.003 -10.727 1.00 0.00 H new ATOM 776 N LYS A 57 -1.212 -0.004 -6.658 1.00 0.00 N ATOM 777 CA LYS A 57 -1.912 0.067 -5.381 1.00 0.00 C ATOM 778 C LYS A 57 -1.097 -0.597 -4.276 1.00 0.00 C ATOM 779 O LYS A 57 -0.618 -1.720 -4.433 1.00 0.00 O ATOM 780 CB LYS A 57 -3.284 -0.604 -5.490 1.00 0.00 C ATOM 781 CG LYS A 57 -4.201 0.049 -6.509 1.00 0.00 C ATOM 782 CD LYS A 57 -5.637 -0.418 -6.347 1.00 0.00 C ATOM 783 CE LYS A 57 -6.607 0.493 -7.084 1.00 0.00 C ATOM 784 NZ LYS A 57 -6.594 1.877 -6.534 1.00 0.00 N ATOM 0 H LYS A 57 -0.721 -0.883 -6.821 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.047 1.118 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.146 -1.652 -5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.767 -0.584 -4.513 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.155 1.132 -6.399 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.853 -0.184 -7.515 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.734 -1.436 -6.725 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.895 -0.445 -5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.347 0.520 -8.142 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.615 0.084 -7.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.570 2.229 -6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.151 1.873 -5.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.052 2.498 -7.169 1.00 0.00 H new ATOM 798 N PHE A 58 -0.944 0.105 -3.157 1.00 0.00 N ATOM 799 CA PHE A 58 -0.187 -0.417 -2.025 1.00 0.00 C ATOM 800 C PHE A 58 -0.958 -0.230 -0.722 1.00 0.00 C ATOM 801 O PHE A 58 -1.375 0.880 -0.388 1.00 0.00 O ATOM 802 CB PHE A 58 1.173 0.279 -1.930 1.00 0.00 C ATOM 803 CG PHE A 58 1.801 0.185 -0.569 1.00 0.00 C ATOM 804 CD1 PHE A 58 2.291 -1.024 -0.100 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.902 1.304 0.241 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.868 -1.113 1.152 1.00 0.00 C ATOM 807 CE2 PHE A 58 2.479 1.221 1.494 1.00 0.00 C ATOM 808 CZ PHE A 58 2.963 0.010 1.950 1.00 0.00 C ATOM 0 H PHE A 58 -1.334 1.036 -3.010 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.032 -1.484 -2.185 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.849 -0.160 -2.664 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.054 1.330 -2.194 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.221 -1.906 -0.720 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.525 2.253 -0.111 1.00 0.00 H new ATOM 0 HE1 PHE A 58 3.245 -2.061 1.507 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.551 2.101 2.116 1.00 0.00 H new ATOM 0 HZ PHE A 58 3.415 -0.058 2.929 1.00 0.00 H new ATOM 818 N LEU A 59 -1.145 -1.322 0.010 1.00 0.00 N ATOM 819 CA LEU A 59 -1.867 -1.280 1.276 1.00 0.00 C ATOM 820 C LEU A 59 -0.917 -1.490 2.452 1.00 0.00 C ATOM 821 O LEU A 59 0.049 -2.247 2.356 1.00 0.00 O ATOM 822 CB LEU A 59 -2.964 -2.347 1.296 1.00 0.00 C ATOM 823 CG LEU A 59 -4.325 -1.919 0.747 1.00 0.00 C ATOM 824 CD1 LEU A 59 -4.965 -0.880 1.655 1.00 0.00 C ATOM 825 CD2 LEU A 59 -4.184 -1.378 -0.668 1.00 0.00 C ATOM 0 H LEU A 59 -0.806 -2.248 -0.252 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.324 -0.295 1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -2.617 -3.207 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.098 -2.682 2.324 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.974 -2.794 0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.933 -0.588 1.248 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.103 -1.302 2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.319 -0.005 1.718 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.163 -1.078 -1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.518 -0.515 -0.663 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -3.770 -2.152 -1.314 1.00 0.00 H new ATOM 837 N CYS A 60 -1.199 -0.815 3.561 1.00 0.00 N ATOM 838 CA CYS A 60 -0.372 -0.928 4.756 1.00 0.00 C ATOM 839 C CYS A 60 -0.929 -1.985 5.706 1.00 0.00 C ATOM 840 O CYS A 60 -2.142 -2.173 5.800 1.00 0.00 O ATOM 841 CB CYS A 60 -0.287 0.422 5.472 1.00 0.00 C ATOM 842 SG CYS A 60 -1.832 0.927 6.294 1.00 0.00 S ATOM 0 H CYS A 60 -1.994 -0.184 3.657 1.00 0.00 H new ATOM 0 HA CYS A 60 0.628 -1.233 4.448 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.509 0.378 6.215 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.006 1.188 4.749 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.195 2.096 5.855 1.00 0.00 H new ATOM 847 N PHE A 61 -0.034 -2.672 6.407 1.00 0.00 N ATOM 848 CA PHE A 61 -0.435 -3.711 7.349 1.00 0.00 C ATOM 849 C PHE A 61 -1.718 -3.319 8.077 1.00 0.00 C ATOM 850 O PHE A 61 -2.670 -4.097 8.141 1.00 0.00 O ATOM 851 CB PHE A 61 0.682 -3.969 8.363 1.00 0.00 C ATOM 852 CG PHE A 61 1.683 -4.990 7.904 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.468 -4.757 6.786 1.00 0.00 C ATOM 854 CD2 PHE A 61 1.840 -6.183 8.591 1.00 0.00 C ATOM 855 CE1 PHE A 61 3.391 -5.694 6.362 1.00 0.00 C ATOM 856 CE2 PHE A 61 2.762 -7.123 8.172 1.00 0.00 C ATOM 857 CZ PHE A 61 3.537 -6.879 7.055 1.00 0.00 C ATOM 0 H PHE A 61 0.974 -2.528 6.341 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.622 -4.625 6.785 1.00 0.00 H new ATOM 0 HB2 PHE A 61 1.199 -3.032 8.569 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.240 -4.302 9.302 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.357 -3.832 6.240 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.235 -6.380 9.464 1.00 0.00 H new ATOM 0 HE1 PHE A 61 3.997 -5.500 5.490 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.877 -8.048 8.718 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.256 -7.614 6.724 1.00 0.00 H new ATOM 867 N ARG A 62 -1.734 -2.108 8.624 1.00 0.00 N ATOM 868 CA ARG A 62 -2.898 -1.613 9.349 1.00 0.00 C ATOM 869 C ARG A 62 -4.177 -1.849 8.551 1.00 0.00 C ATOM 870 O ARG A 62 -5.138 -2.432 9.055 1.00 0.00 O ATOM 871 CB ARG A 62 -2.741 -0.122 9.652 1.00 0.00 C ATOM 872 CG ARG A 62 -1.837 0.166 10.839 1.00 0.00 C ATOM 873 CD ARG A 62 -2.144 1.522 11.457 1.00 0.00 C ATOM 874 NE ARG A 62 -3.302 1.468 12.347 1.00 0.00 N ATOM 875 CZ ARG A 62 -3.225 1.148 13.634 1.00 0.00 C ATOM 876 NH1 ARG A 62 -2.053 0.855 14.179 1.00 0.00 N ATOM 877 NH2 ARG A 62 -4.323 1.121 14.378 1.00 0.00 N ATOM 0 H ARG A 62 -0.954 -1.452 8.579 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.970 -2.162 10.288 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.340 0.379 8.771 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -3.725 0.307 9.843 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.961 -0.614 11.590 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -0.795 0.138 10.520 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.275 1.872 12.014 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.329 2.248 10.665 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.219 1.688 11.959 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.207 0.875 13.610 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -1.997 0.610 15.167 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -5.227 1.346 13.962 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -4.264 0.875 15.366 1.00 0.00 H new ATOM 891 N CYS A 63 -4.182 -1.393 7.303 1.00 0.00 N ATOM 892 CA CYS A 63 -5.341 -1.552 6.434 1.00 0.00 C ATOM 893 C CYS A 63 -5.594 -3.026 6.130 1.00 0.00 C ATOM 894 O CYS A 63 -6.728 -3.500 6.205 1.00 0.00 O ATOM 895 CB CYS A 63 -5.138 -0.778 5.130 1.00 0.00 C ATOM 896 SG CYS A 63 -5.224 1.032 5.319 1.00 0.00 S ATOM 0 H CYS A 63 -3.395 -0.910 6.871 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.211 -1.151 6.954 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -4.168 -1.043 4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.894 -1.094 4.411 1.00 0.00 H new ATOM 0 HG CYS A 63 -4.069 1.483 5.711 1.00 0.00 H new ATOM 901 N ILE A 64 -4.530 -3.744 5.786 1.00 0.00 N ATOM 902 CA ILE A 64 -4.636 -5.163 5.471 1.00 0.00 C ATOM 903 C ILE A 64 -5.721 -5.833 6.309 1.00 0.00 C ATOM 904 O ILE A 64 -6.443 -6.704 5.826 1.00 0.00 O ATOM 905 CB ILE A 64 -3.300 -5.893 5.704 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.207 -5.296 4.816 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.455 -7.382 5.433 1.00 0.00 C ATOM 908 CD1 ILE A 64 -2.485 -5.439 3.336 1.00 0.00 C ATOM 0 H ILE A 64 -3.585 -3.366 5.718 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.900 -5.233 4.416 1.00 0.00 H new ATOM 0 HB ILE A 64 -3.008 -5.762 6.746 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.093 -4.239 5.055 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -1.258 -5.779 5.047 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.502 -7.884 5.602 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.208 -7.797 6.103 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.766 -7.533 4.399 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.669 -4.993 2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.570 -6.496 3.082 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.418 -4.931 3.090 1.00 0.00 H new ATOM 920 N GLU A 65 -5.829 -5.417 7.567 1.00 0.00 N ATOM 921 CA GLU A 65 -6.827 -5.977 8.472 1.00 0.00 C ATOM 922 C GLU A 65 -8.094 -5.127 8.477 1.00 0.00 C ATOM 923 O GLU A 65 -9.207 -5.652 8.523 1.00 0.00 O ATOM 924 CB GLU A 65 -6.261 -6.077 9.890 1.00 0.00 C ATOM 925 CG GLU A 65 -5.373 -7.291 10.107 1.00 0.00 C ATOM 926 CD GLU A 65 -4.371 -7.088 11.226 1.00 0.00 C ATOM 927 OE1 GLU A 65 -4.770 -7.185 12.406 1.00 0.00 O ATOM 928 OE2 GLU A 65 -3.187 -6.832 10.923 1.00 0.00 O ATOM 0 H GLU A 65 -5.239 -4.696 7.982 1.00 0.00 H new ATOM 0 HA GLU A 65 -7.082 -6.976 8.119 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.689 -5.175 10.108 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -7.087 -6.110 10.600 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -5.996 -8.156 10.335 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.840 -7.516 9.183 1.00 0.00 H new ATOM 935 N LEU A 66 -7.917 -3.811 8.430 1.00 0.00 N ATOM 936 CA LEU A 66 -9.045 -2.887 8.429 1.00 0.00 C ATOM 937 C LEU A 66 -10.026 -3.225 7.311 1.00 0.00 C ATOM 938 O LEU A 66 -11.239 -3.250 7.522 1.00 0.00 O ATOM 939 CB LEU A 66 -8.551 -1.448 8.271 1.00 0.00 C ATOM 940 CG LEU A 66 -9.548 -0.350 8.645 1.00 0.00 C ATOM 941 CD1 LEU A 66 -10.769 -0.408 7.740 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.958 -0.477 10.105 1.00 0.00 C ATOM 0 H LEU A 66 -7.003 -3.360 8.392 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.563 -2.985 9.383 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.657 -1.323 8.882 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.251 -1.300 7.234 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.064 0.617 8.507 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.468 0.380 8.021 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.461 -0.268 6.704 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -11.255 -1.378 7.846 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -10.668 0.312 10.354 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -10.424 -1.449 10.269 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.077 -0.386 10.740 1.00 0.00 H new ATOM 954 N SER A 67 -9.493 -3.488 6.122 1.00 0.00 N ATOM 955 CA SER A 67 -10.321 -3.824 4.970 1.00 0.00 C ATOM 956 C SER A 67 -10.901 -5.229 5.109 1.00 0.00 C ATOM 957 O SER A 67 -10.309 -6.205 4.650 1.00 0.00 O ATOM 958 CB SER A 67 -9.504 -3.723 3.681 1.00 0.00 C ATOM 959 OG SER A 67 -10.206 -4.287 2.587 1.00 0.00 O ATOM 0 H SER A 67 -8.491 -3.475 5.931 1.00 0.00 H new ATOM 0 HA SER A 67 -11.145 -3.112 4.926 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.277 -2.678 3.472 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.551 -4.237 3.809 1.00 0.00 H new ATOM 0 HG SER A 67 -9.663 -4.209 1.775 1.00 0.00 H new