USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 247 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 38 CYS SG : rot 161:sc= -4.59! USER MOD Set 1.2: A 40 HIS :FLIP no HE2:sc= -0.513 F(o=-4.7,f=-3.6) USER MOD Set 1.3: A 60 CYS SG : rot 79:sc= 1.87 USER MOD Set 1.4: A 63 CYS SG : rot 9:sc= -0.387 USER MOD Set 2.1: A 23 CYS SG : rot 161:sc= 0.833 USER MOD Set 2.2: A 26 CYS SG : rot -50:sc= -0.74 USER MOD Set 2.3: A 43 CYS SG : rot -140:sc= -2.15 USER MOD Set 2.4: A 46 CYS SG : rot 108:sc= -1.56 USER MOD Set 3.1: A 35 THR OG1 : rot -47:sc= 1.22 USER MOD Set 3.2: A 41 ASN : amide:sc= -0.522 K(o=0.69,f=-4.6!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 7.641 -7.699 0.487 1.00 0.00 N ATOM 267 CA VAL A 21 6.435 -7.549 -0.319 1.00 0.00 C ATOM 268 C VAL A 21 6.388 -6.181 -0.989 1.00 0.00 C ATOM 269 O VAL A 21 7.137 -5.274 -0.623 1.00 0.00 O ATOM 270 CB VAL A 21 5.164 -7.736 0.532 1.00 0.00 C ATOM 271 CG1 VAL A 21 5.161 -9.106 1.193 1.00 0.00 C ATOM 272 CG2 VAL A 21 5.054 -6.632 1.572 1.00 0.00 C ATOM 0 HA VAL A 21 6.468 -8.324 -1.085 1.00 0.00 H new ATOM 0 HB VAL A 21 4.295 -7.674 -0.123 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.256 -9.220 1.790 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.190 -9.880 0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.035 -9.201 1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.151 -6.779 2.164 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.926 -6.660 2.226 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.006 -5.665 1.072 1.00 0.00 H new ATOM 282 N ILE A 22 5.504 -6.038 -1.970 1.00 0.00 N ATOM 283 CA ILE A 22 5.359 -4.779 -2.690 1.00 0.00 C ATOM 284 C ILE A 22 3.935 -4.244 -2.581 1.00 0.00 C ATOM 285 O ILE A 22 2.990 -5.004 -2.367 1.00 0.00 O ATOM 286 CB ILE A 22 5.723 -4.936 -4.178 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.126 -5.530 -4.323 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.635 -3.594 -4.890 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.456 -5.964 -5.734 1.00 0.00 C ATOM 0 H ILE A 22 4.877 -6.779 -2.285 1.00 0.00 H new ATOM 0 HA ILE A 22 6.047 -4.071 -2.228 1.00 0.00 H new ATOM 0 HB ILE A 22 5.010 -5.618 -4.640 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.859 -4.792 -3.998 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.219 -6.388 -3.657 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.895 -3.722 -5.941 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.619 -3.207 -4.812 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.328 -2.891 -4.428 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.465 -6.375 -5.762 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.745 -6.725 -6.056 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.396 -5.105 -6.402 1.00 0.00 H new ATOM 301 N CYS A 23 3.789 -2.932 -2.730 1.00 0.00 N ATOM 302 CA CYS A 23 2.481 -2.294 -2.649 1.00 0.00 C ATOM 303 C CYS A 23 1.764 -2.351 -3.995 1.00 0.00 C ATOM 304 O CYS A 23 2.200 -1.762 -4.984 1.00 0.00 O ATOM 305 CB CYS A 23 2.627 -0.839 -2.198 1.00 0.00 C ATOM 306 SG CYS A 23 1.201 -0.206 -1.257 1.00 0.00 S ATOM 0 H CYS A 23 4.561 -2.290 -2.908 1.00 0.00 H new ATOM 0 HA CYS A 23 1.884 -2.837 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.523 -0.748 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.777 -0.211 -3.076 1.00 0.00 H new ATOM 0 HG CYS A 23 1.559 0.847 -0.583 1.00 0.00 H new ATOM 311 N PRO A 24 0.637 -3.077 -4.035 1.00 0.00 N ATOM 312 CA PRO A 24 -0.165 -3.228 -5.252 1.00 0.00 C ATOM 313 C PRO A 24 -0.869 -1.935 -5.647 1.00 0.00 C ATOM 314 O PRO A 24 -1.560 -1.879 -6.665 1.00 0.00 O ATOM 315 CB PRO A 24 -1.190 -4.300 -4.871 1.00 0.00 C ATOM 316 CG PRO A 24 -1.304 -4.205 -3.389 1.00 0.00 C ATOM 317 CD PRO A 24 0.059 -3.806 -2.894 1.00 0.00 C ATOM 0 HA PRO A 24 0.448 -3.492 -6.114 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.150 -4.119 -5.354 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.859 -5.292 -5.180 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.055 -3.469 -3.102 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.612 -5.158 -2.959 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.004 -3.177 -2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.660 -4.675 -2.627 1.00 0.00 H new ATOM 325 N ILE A 25 -0.688 -0.897 -4.837 1.00 0.00 N ATOM 326 CA ILE A 25 -1.305 0.396 -5.104 1.00 0.00 C ATOM 327 C ILE A 25 -0.336 1.330 -5.821 1.00 0.00 C ATOM 328 O ILE A 25 -0.533 1.668 -6.989 1.00 0.00 O ATOM 329 CB ILE A 25 -1.783 1.071 -3.804 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.789 0.174 -3.078 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.399 2.428 -4.107 1.00 0.00 C ATOM 332 CD1 ILE A 25 -2.777 0.346 -1.576 1.00 0.00 C ATOM 0 H ILE A 25 -0.119 -0.927 -3.991 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.167 0.208 -5.745 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.922 1.222 -3.153 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.790 0.388 -3.452 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.575 -0.867 -3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.732 2.892 -3.179 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.656 3.066 -4.586 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.251 2.300 -4.774 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.514 -0.320 -1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.787 0.104 -1.190 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.021 1.378 -1.326 1.00 0.00 H new ATOM 344 N CYS A 26 0.711 1.742 -5.115 1.00 0.00 N ATOM 345 CA CYS A 26 1.713 2.636 -5.684 1.00 0.00 C ATOM 346 C CYS A 26 2.735 1.855 -6.506 1.00 0.00 C ATOM 347 O CYS A 26 3.395 2.410 -7.385 1.00 0.00 O ATOM 348 CB CYS A 26 2.423 3.413 -4.573 1.00 0.00 C ATOM 349 SG CYS A 26 2.942 2.385 -3.161 1.00 0.00 S ATOM 0 H CYS A 26 0.888 1.471 -4.148 1.00 0.00 H new ATOM 0 HA CYS A 26 1.204 3.340 -6.343 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.301 3.905 -4.992 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.759 4.198 -4.212 1.00 0.00 H new ATOM 0 HG CYS A 26 1.942 1.656 -2.764 1.00 0.00 H new ATOM 354 N LEU A 27 2.859 0.565 -6.214 1.00 0.00 N ATOM 355 CA LEU A 27 3.799 -0.293 -6.926 1.00 0.00 C ATOM 356 C LEU A 27 5.238 0.135 -6.657 1.00 0.00 C ATOM 357 O LEU A 27 6.039 0.271 -7.582 1.00 0.00 O ATOM 358 CB LEU A 27 3.517 -0.257 -8.429 1.00 0.00 C ATOM 359 CG LEU A 27 2.074 -0.539 -8.847 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.873 -0.221 -10.321 1.00 0.00 C ATOM 361 CD2 LEU A 27 1.708 -1.988 -8.558 1.00 0.00 C ATOM 0 H LEU A 27 2.320 0.090 -5.489 1.00 0.00 H new ATOM 0 HA LEU A 27 3.668 -1.312 -6.563 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.799 0.725 -8.808 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.165 -0.985 -8.918 1.00 0.00 H new ATOM 0 HG LEU A 27 1.415 0.105 -8.264 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.840 -0.428 -10.600 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.093 0.831 -10.499 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.542 -0.838 -10.921 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.677 -2.171 -8.862 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.373 -2.649 -9.114 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.812 -2.183 -7.491 1.00 0.00 H new ATOM 373 N ASP A 28 5.560 0.344 -5.385 1.00 0.00 N ATOM 374 CA ASP A 28 6.904 0.754 -4.994 1.00 0.00 C ATOM 375 C ASP A 28 7.327 0.065 -3.700 1.00 0.00 C ATOM 376 O ASP A 28 6.507 -0.548 -3.015 1.00 0.00 O ATOM 377 CB ASP A 28 6.967 2.272 -4.821 1.00 0.00 C ATOM 378 CG ASP A 28 7.016 3.005 -6.148 1.00 0.00 C ATOM 379 OD1 ASP A 28 7.903 2.688 -6.967 1.00 0.00 O ATOM 380 OD2 ASP A 28 6.167 3.894 -6.367 1.00 0.00 O ATOM 0 H ASP A 28 4.909 0.236 -4.607 1.00 0.00 H new ATOM 0 HA ASP A 28 7.592 0.457 -5.785 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.097 2.607 -4.256 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.848 2.531 -4.233 1.00 0.00 H new ATOM 385 N ILE A 29 8.611 0.167 -3.374 1.00 0.00 N ATOM 386 CA ILE A 29 9.142 -0.446 -2.163 1.00 0.00 C ATOM 387 C ILE A 29 8.359 -0.002 -0.932 1.00 0.00 C ATOM 388 O ILE A 29 8.126 1.191 -0.728 1.00 0.00 O ATOM 389 CB ILE A 29 10.629 -0.102 -1.963 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.454 -0.594 -3.155 1.00 0.00 C ATOM 391 CG2 ILE A 29 11.145 -0.710 -0.668 1.00 0.00 C ATOM 392 CD1 ILE A 29 11.400 -2.093 -3.348 1.00 0.00 C ATOM 0 H ILE A 29 9.303 0.668 -3.931 1.00 0.00 H new ATOM 0 HA ILE A 29 9.040 -1.524 -2.286 1.00 0.00 H new ATOM 0 HB ILE A 29 10.730 0.981 -1.898 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.095 -0.106 -4.061 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.492 -0.290 -3.019 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.198 -0.457 -0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.574 -0.315 0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.034 -1.794 -0.705 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.007 -2.371 -4.210 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.786 -2.589 -2.457 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.368 -2.401 -3.516 1.00 0.00 H new ATOM 404 N LEU A 30 7.956 -0.967 -0.114 1.00 0.00 N ATOM 405 CA LEU A 30 7.200 -0.676 1.099 1.00 0.00 C ATOM 406 C LEU A 30 8.069 0.051 2.121 1.00 0.00 C ATOM 407 O LEU A 30 8.887 -0.565 2.804 1.00 0.00 O ATOM 408 CB LEU A 30 6.653 -1.969 1.706 1.00 0.00 C ATOM 409 CG LEU A 30 5.214 -2.328 1.335 1.00 0.00 C ATOM 410 CD1 LEU A 30 5.187 -3.228 0.109 1.00 0.00 C ATOM 411 CD2 LEU A 30 4.513 -3.000 2.507 1.00 0.00 C ATOM 0 H LEU A 30 8.140 -1.958 -0.268 1.00 0.00 H new ATOM 0 HA LEU A 30 6.366 -0.027 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.301 -2.791 1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.719 -1.894 2.791 1.00 0.00 H new ATOM 0 HG LEU A 30 4.680 -1.408 1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.154 -3.473 -0.140 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.650 -2.712 -0.732 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.737 -4.145 0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.490 -3.249 2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.047 -3.911 2.776 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.500 -2.322 3.360 1.00 0.00 H new ATOM 423 N GLN A 31 7.884 1.363 2.221 1.00 0.00 N ATOM 424 CA GLN A 31 8.650 2.173 3.160 1.00 0.00 C ATOM 425 C GLN A 31 8.368 1.752 4.599 1.00 0.00 C ATOM 426 O GLN A 31 9.212 1.910 5.481 1.00 0.00 O ATOM 427 CB GLN A 31 8.321 3.655 2.976 1.00 0.00 C ATOM 428 CG GLN A 31 8.594 4.170 1.572 1.00 0.00 C ATOM 429 CD GLN A 31 10.075 4.319 1.284 1.00 0.00 C ATOM 430 OE1 GLN A 31 10.771 5.099 1.936 1.00 0.00 O ATOM 431 NE2 GLN A 31 10.566 3.570 0.303 1.00 0.00 N ATOM 0 H GLN A 31 7.210 1.888 1.663 1.00 0.00 H new ATOM 0 HA GLN A 31 9.709 2.016 2.956 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.270 3.818 3.216 1.00 0.00 H new ATOM 0 HB3 GLN A 31 8.904 4.239 3.688 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.153 3.487 0.846 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.103 5.134 1.441 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.953 2.937 -0.211 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.556 3.628 0.064 1.00 0.00 H new ATOM 440 N LYS A 32 7.174 1.215 4.829 1.00 0.00 N ATOM 441 CA LYS A 32 6.779 0.770 6.160 1.00 0.00 C ATOM 442 C LYS A 32 5.777 -0.377 6.075 1.00 0.00 C ATOM 443 O LYS A 32 4.589 -0.177 5.819 1.00 0.00 O ATOM 444 CB LYS A 32 6.174 1.932 6.950 1.00 0.00 C ATOM 445 CG LYS A 32 7.201 2.948 7.420 1.00 0.00 C ATOM 446 CD LYS A 32 6.536 4.204 7.959 1.00 0.00 C ATOM 447 CE LYS A 32 7.418 5.428 7.764 1.00 0.00 C ATOM 448 NZ LYS A 32 8.407 5.581 8.868 1.00 0.00 N ATOM 0 H LYS A 32 6.463 1.078 4.110 1.00 0.00 H new ATOM 0 HA LYS A 32 7.670 0.413 6.676 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.434 2.437 6.329 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.645 1.535 7.816 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.825 2.504 8.196 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.860 3.210 6.592 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.582 4.357 7.454 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.319 4.076 9.019 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.945 5.348 6.813 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.794 6.320 7.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.989 6.426 8.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.904 5.683 9.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.019 4.741 8.905 1.00 0.00 H new ATOM 462 N PRO A 33 6.263 -1.607 6.295 1.00 0.00 N ATOM 463 CA PRO A 33 5.426 -2.809 6.251 1.00 0.00 C ATOM 464 C PRO A 33 4.450 -2.880 7.420 1.00 0.00 C ATOM 465 O PRO A 33 4.843 -2.750 8.579 1.00 0.00 O ATOM 466 CB PRO A 33 6.442 -3.952 6.333 1.00 0.00 C ATOM 467 CG PRO A 33 7.621 -3.362 7.026 1.00 0.00 C ATOM 468 CD PRO A 33 7.669 -1.919 6.606 1.00 0.00 C ATOM 0 HA PRO A 33 4.802 -2.838 5.358 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.040 -4.800 6.888 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.708 -4.317 5.341 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.522 -3.450 8.108 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.538 -3.881 6.746 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.056 -1.282 7.401 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.314 -1.774 5.739 1.00 0.00 H new ATOM 476 N VAL A 34 3.174 -3.086 7.108 1.00 0.00 N ATOM 477 CA VAL A 34 2.141 -3.175 8.133 1.00 0.00 C ATOM 478 C VAL A 34 1.134 -4.271 7.805 1.00 0.00 C ATOM 479 O VAL A 34 0.252 -4.088 6.964 1.00 0.00 O ATOM 480 CB VAL A 34 1.395 -1.838 8.296 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.316 -1.954 9.362 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.371 -0.721 8.632 1.00 0.00 C ATOM 0 H VAL A 34 2.831 -3.194 6.153 1.00 0.00 H new ATOM 0 HA VAL A 34 2.644 -3.417 9.069 1.00 0.00 H new ATOM 0 HB VAL A 34 0.912 -1.594 7.350 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.200 -0.999 9.463 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.399 -2.724 9.074 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.773 -2.222 10.315 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.826 0.217 8.744 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.885 -0.955 9.564 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.102 -0.623 7.829 1.00 0.00 H new ATOM 492 N THR A 35 1.269 -5.412 8.473 1.00 0.00 N ATOM 493 CA THR A 35 0.371 -6.538 8.252 1.00 0.00 C ATOM 494 C THR A 35 -1.053 -6.198 8.677 1.00 0.00 C ATOM 495 O THR A 35 -1.340 -6.064 9.867 1.00 0.00 O ATOM 496 CB THR A 35 0.839 -7.789 9.020 1.00 0.00 C ATOM 497 OG1 THR A 35 2.241 -7.996 8.811 1.00 0.00 O ATOM 498 CG2 THR A 35 0.067 -9.020 8.571 1.00 0.00 C ATOM 0 H THR A 35 1.992 -5.581 9.172 1.00 0.00 H new ATOM 0 HA THR A 35 0.387 -6.750 7.183 1.00 0.00 H new ATOM 0 HB THR A 35 0.650 -7.629 10.081 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.444 -7.920 7.855 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.415 -9.891 9.127 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.996 -8.871 8.758 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.228 -9.182 7.505 1.00 0.00 H new ATOM 506 N ILE A 36 -1.941 -6.061 7.698 1.00 0.00 N ATOM 507 CA ILE A 36 -3.335 -5.739 7.972 1.00 0.00 C ATOM 508 C ILE A 36 -4.142 -6.997 8.273 1.00 0.00 C ATOM 509 O ILE A 36 -3.742 -8.104 7.913 1.00 0.00 O ATOM 510 CB ILE A 36 -3.985 -4.997 6.789 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.295 -5.380 5.478 1.00 0.00 C ATOM 512 CG2 ILE A 36 -3.921 -3.493 7.007 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.004 -4.861 4.247 1.00 0.00 C ATOM 0 H ILE A 36 -1.719 -6.168 6.708 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.342 -5.088 8.847 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.033 -5.291 6.726 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.275 -4.996 5.488 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.226 -6.466 5.417 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.384 -2.983 6.162 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.453 -3.235 7.923 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -2.880 -3.182 7.092 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.459 -5.171 3.355 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.016 -5.265 4.212 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.049 -3.773 4.285 1.00 0.00 H new ATOM 525 N ASP A 37 -5.281 -6.820 8.934 1.00 0.00 N ATOM 526 CA ASP A 37 -6.146 -7.941 9.281 1.00 0.00 C ATOM 527 C ASP A 37 -6.493 -8.763 8.044 1.00 0.00 C ATOM 528 O ASP A 37 -6.974 -9.892 8.150 1.00 0.00 O ATOM 529 CB ASP A 37 -7.426 -7.437 9.949 1.00 0.00 C ATOM 530 CG ASP A 37 -8.117 -8.513 10.763 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.919 -9.707 10.456 1.00 0.00 O ATOM 532 OD2 ASP A 37 -8.858 -8.162 11.705 1.00 0.00 O ATOM 0 H ASP A 37 -5.626 -5.910 9.240 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.608 -8.580 9.981 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.186 -6.593 10.596 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.110 -7.068 9.185 1.00 0.00 H new ATOM 537 N CYS A 38 -6.248 -8.189 6.871 1.00 0.00 N ATOM 538 CA CYS A 38 -6.535 -8.867 5.612 1.00 0.00 C ATOM 539 C CYS A 38 -5.514 -9.968 5.342 1.00 0.00 C ATOM 540 O CYS A 38 -5.812 -10.954 4.669 1.00 0.00 O ATOM 541 CB CYS A 38 -6.537 -7.864 4.457 1.00 0.00 C ATOM 542 SG CYS A 38 -4.912 -7.640 3.664 1.00 0.00 S ATOM 0 H CYS A 38 -5.851 -7.255 6.766 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.522 -9.322 5.691 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.254 -8.193 3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.884 -6.900 4.828 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.073 -7.115 2.486 1.00 0.00 H new ATOM 547 N GLY A 39 -4.308 -9.793 5.873 1.00 0.00 N ATOM 548 CA GLY A 39 -3.261 -10.779 5.678 1.00 0.00 C ATOM 549 C GLY A 39 -2.047 -10.205 4.975 1.00 0.00 C ATOM 550 O GLY A 39 -0.917 -10.375 5.433 1.00 0.00 O ATOM 0 H GLY A 39 -4.037 -8.986 6.435 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.960 -11.181 6.645 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.655 -11.612 5.095 1.00 0.00 H new ATOM 554 N HIS A 40 -2.280 -9.524 3.858 1.00 0.00 N ATOM 555 CA HIS A 40 -1.195 -8.924 3.089 1.00 0.00 C ATOM 556 C HIS A 40 -0.698 -7.645 3.757 1.00 0.00 C ATOM 557 O HIS A 40 -1.289 -7.170 4.725 1.00 0.00 O ATOM 558 CB HIS A 40 -1.659 -8.621 1.664 1.00 0.00 C ATOM 559 CG HIS A 40 -2.609 -9.640 1.113 1.00 0.00 C ATOM 560 ND1 HIS A 40 -2.455 -10.967 0.898 1.00 0.00 N flip ATOM 561 CD2 HIS A 40 -3.892 -9.334 0.711 1.00 0.00 C flip ATOM 562 CE1 HIS A 40 -3.637 -11.434 0.376 1.00 0.00 C flip ATOM 563 NE2 HIS A 40 -4.487 -10.429 0.274 1.00 0.00 N flip ATOM 0 H HIS A 40 -3.209 -9.374 3.465 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.372 -9.637 3.052 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.139 -7.643 1.648 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.787 -8.559 1.012 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -1.618 -11.518 1.088 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.340 -8.352 0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.838 -12.457 0.095 1.00 0.00 H new ATOM 571 N ASN A 41 0.392 -7.095 3.233 1.00 0.00 N ATOM 572 CA ASN A 41 0.970 -5.872 3.780 1.00 0.00 C ATOM 573 C ASN A 41 0.836 -4.718 2.792 1.00 0.00 C ATOM 574 O ASN A 41 0.554 -4.926 1.611 1.00 0.00 O ATOM 575 CB ASN A 41 2.443 -6.091 4.129 1.00 0.00 C ATOM 576 CG ASN A 41 2.645 -7.253 5.083 1.00 0.00 C ATOM 577 OD1 ASN A 41 2.340 -7.154 6.272 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.162 -8.361 4.565 1.00 0.00 N ATOM 0 H ASN A 41 0.893 -7.476 2.431 1.00 0.00 H new ATOM 0 HA ASN A 41 0.423 -5.615 4.687 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.007 -6.273 3.214 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.846 -5.183 4.577 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.321 -9.175 5.158 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.400 -8.398 3.574 1.00 0.00 H new ATOM 585 N PHE A 42 1.041 -3.500 3.282 1.00 0.00 N ATOM 586 CA PHE A 42 0.943 -2.311 2.442 1.00 0.00 C ATOM 587 C PHE A 42 1.835 -1.194 2.975 1.00 0.00 C ATOM 588 O PHE A 42 2.281 -1.234 4.122 1.00 0.00 O ATOM 589 CB PHE A 42 -0.508 -1.830 2.370 1.00 0.00 C ATOM 590 CG PHE A 42 -1.383 -2.692 1.505 1.00 0.00 C ATOM 591 CD1 PHE A 42 -1.790 -3.943 1.938 1.00 0.00 C ATOM 592 CD2 PHE A 42 -1.798 -2.251 0.259 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.595 -4.739 1.144 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.603 -3.041 -0.540 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.003 -4.286 -0.096 1.00 0.00 C ATOM 0 H PHE A 42 1.276 -3.310 4.256 1.00 0.00 H new ATOM 0 HA PHE A 42 1.281 -2.575 1.440 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.923 -1.800 3.377 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.526 -0.809 1.988 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.475 -4.301 2.907 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.489 -1.278 -0.092 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.904 -5.713 1.493 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.919 -2.685 -1.510 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.634 -4.905 -0.717 1.00 0.00 H new ATOM 605 N CYS A 43 2.092 -0.198 2.134 1.00 0.00 N ATOM 606 CA CYS A 43 2.931 0.931 2.517 1.00 0.00 C ATOM 607 C CYS A 43 2.122 1.975 3.281 1.00 0.00 C ATOM 608 O CYS A 43 1.005 2.317 2.892 1.00 0.00 O ATOM 609 CB CYS A 43 3.564 1.566 1.278 1.00 0.00 C ATOM 610 SG CYS A 43 2.575 2.907 0.542 1.00 0.00 S ATOM 0 H CYS A 43 1.731 -0.150 1.181 1.00 0.00 H new ATOM 0 HA CYS A 43 3.721 0.560 3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.546 1.957 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.723 0.792 0.527 1.00 0.00 H new ATOM 0 HG CYS A 43 2.630 2.826 -0.754 1.00 0.00 H new ATOM 615 N LEU A 44 2.694 2.478 4.369 1.00 0.00 N ATOM 616 CA LEU A 44 2.027 3.484 5.189 1.00 0.00 C ATOM 617 C LEU A 44 1.442 4.593 4.320 1.00 0.00 C ATOM 618 O LEU A 44 0.287 4.985 4.490 1.00 0.00 O ATOM 619 CB LEU A 44 3.009 4.078 6.201 1.00 0.00 C ATOM 620 CG LEU A 44 2.396 4.607 7.498 1.00 0.00 C ATOM 621 CD1 LEU A 44 1.458 5.769 7.210 1.00 0.00 C ATOM 622 CD2 LEU A 44 1.662 3.496 8.234 1.00 0.00 C ATOM 0 H LEU A 44 3.618 2.206 4.704 1.00 0.00 H new ATOM 0 HA LEU A 44 1.211 2.999 5.725 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.745 3.315 6.455 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.549 4.893 5.719 1.00 0.00 H new ATOM 0 HG LEU A 44 3.202 4.967 8.137 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.031 6.132 8.145 1.00 0.00 H new ATOM 0 HD12 LEU A 44 2.013 6.574 6.728 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.657 5.435 6.551 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.232 3.891 9.154 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.866 3.104 7.601 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.361 2.695 8.475 1.00 0.00 H new ATOM 634 N LYS A 45 2.245 5.094 3.388 1.00 0.00 N ATOM 635 CA LYS A 45 1.807 6.155 2.490 1.00 0.00 C ATOM 636 C LYS A 45 0.464 5.810 1.855 1.00 0.00 C ATOM 637 O LYS A 45 -0.315 6.698 1.504 1.00 0.00 O ATOM 638 CB LYS A 45 2.854 6.392 1.398 1.00 0.00 C ATOM 639 CG LYS A 45 4.176 6.919 1.927 1.00 0.00 C ATOM 640 CD LYS A 45 4.874 7.801 0.905 1.00 0.00 C ATOM 641 CE LYS A 45 6.010 8.592 1.535 1.00 0.00 C ATOM 642 NZ LYS A 45 7.159 7.718 1.901 1.00 0.00 N ATOM 0 H LYS A 45 3.204 4.782 3.235 1.00 0.00 H new ATOM 0 HA LYS A 45 1.689 7.067 3.075 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.032 5.456 0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.455 7.100 0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.003 7.487 2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.823 6.082 2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.264 7.184 0.096 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.153 8.488 0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.346 9.361 0.840 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.646 9.104 2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.912 8.295 2.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.845 6.999 2.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.524 7.248 1.048 1.00 0.00 H new ATOM 656 N CYS A 46 0.198 4.517 1.710 1.00 0.00 N ATOM 657 CA CYS A 46 -1.052 4.054 1.118 1.00 0.00 C ATOM 658 C CYS A 46 -2.088 3.756 2.199 1.00 0.00 C ATOM 659 O CYS A 46 -3.244 4.167 2.095 1.00 0.00 O ATOM 660 CB CYS A 46 -0.807 2.803 0.272 1.00 0.00 C ATOM 661 SG CYS A 46 -0.440 3.151 -1.479 1.00 0.00 S ATOM 0 H CYS A 46 0.832 3.770 1.994 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.438 4.847 0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.023 2.243 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.687 2.162 0.328 1.00 0.00 H new ATOM 0 HG CYS A 46 0.819 2.924 -1.712 1.00 0.00 H new ATOM 666 N ILE A 47 -1.664 3.039 3.234 1.00 0.00 N ATOM 667 CA ILE A 47 -2.554 2.687 4.334 1.00 0.00 C ATOM 668 C ILE A 47 -3.168 3.933 4.965 1.00 0.00 C ATOM 669 O ILE A 47 -4.315 3.915 5.412 1.00 0.00 O ATOM 670 CB ILE A 47 -1.815 1.885 5.422 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.244 0.593 4.834 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.752 1.577 6.581 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.343 -0.158 5.789 1.00 0.00 C ATOM 0 H ILE A 47 -0.711 2.691 3.334 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.346 2.068 3.913 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.988 2.487 5.799 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.067 -0.057 4.537 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.684 0.831 3.930 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.216 1.010 7.342 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.116 2.510 7.013 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.597 0.991 6.220 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.026 -1.063 5.306 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.500 0.474 6.067 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.905 -0.427 6.683 1.00 0.00 H new ATOM 685 N THR A 48 -2.396 5.015 4.996 1.00 0.00 N ATOM 686 CA THR A 48 -2.863 6.270 5.571 1.00 0.00 C ATOM 687 C THR A 48 -3.992 6.869 4.741 1.00 0.00 C ATOM 688 O THR A 48 -4.871 7.548 5.271 1.00 0.00 O ATOM 689 CB THR A 48 -1.720 7.297 5.680 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.198 8.497 6.299 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.150 7.620 4.307 1.00 0.00 C ATOM 0 H THR A 48 -1.445 5.047 4.630 1.00 0.00 H new ATOM 0 HA THR A 48 -3.233 6.041 6.570 1.00 0.00 H new ATOM 0 HB THR A 48 -0.928 6.864 6.291 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.466 9.145 6.366 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.344 8.347 4.409 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.761 6.709 3.851 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.935 8.035 3.675 1.00 0.00 H new ATOM 862 N CYS A 60 -8.797 -3.618 0.905 1.00 0.00 N ATOM 863 CA CYS A 60 -7.609 -4.174 0.269 1.00 0.00 C ATOM 864 C CYS A 60 -7.897 -4.557 -1.180 1.00 0.00 C ATOM 865 O CYS A 60 -8.857 -5.267 -1.481 1.00 0.00 O ATOM 866 CB CYS A 60 -7.115 -5.398 1.043 1.00 0.00 C ATOM 867 SG CYS A 60 -5.642 -6.190 0.320 1.00 0.00 S ATOM 0 HA CYS A 60 -6.832 -3.410 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.889 -5.100 2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.920 -6.131 1.095 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.581 -5.515 0.650 1.00 0.00 H new ATOM 872 N PRO A 61 -7.046 -4.078 -2.099 1.00 0.00 N ATOM 873 CA PRO A 61 -7.188 -4.358 -3.531 1.00 0.00 C ATOM 874 C PRO A 61 -6.888 -5.814 -3.870 1.00 0.00 C ATOM 875 O PRO A 61 -7.511 -6.397 -4.758 1.00 0.00 O ATOM 876 CB PRO A 61 -6.153 -3.434 -4.178 1.00 0.00 C ATOM 877 CG PRO A 61 -5.132 -3.208 -3.116 1.00 0.00 C ATOM 878 CD PRO A 61 -5.880 -3.226 -1.812 1.00 0.00 C ATOM 0 HA PRO A 61 -8.207 -4.190 -3.880 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.710 -3.893 -5.062 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.605 -2.496 -4.499 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.367 -3.985 -3.138 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.623 -2.255 -3.261 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.272 -3.636 -1.006 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.180 -2.223 -1.507 1.00 0.00 H new ATOM 886 N LEU A 62 -5.930 -6.397 -3.157 1.00 0.00 N ATOM 887 CA LEU A 62 -5.547 -7.786 -3.382 1.00 0.00 C ATOM 888 C LEU A 62 -6.660 -8.735 -2.949 1.00 0.00 C ATOM 889 O LEU A 62 -6.991 -9.686 -3.658 1.00 0.00 O ATOM 890 CB LEU A 62 -4.260 -8.111 -2.620 1.00 0.00 C ATOM 891 CG LEU A 62 -3.089 -7.153 -2.843 1.00 0.00 C ATOM 892 CD1 LEU A 62 -1.928 -7.508 -1.927 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.649 -7.178 -4.299 1.00 0.00 C ATOM 0 H LEU A 62 -5.405 -5.929 -2.418 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.374 -7.921 -4.450 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.488 -8.133 -1.554 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.940 -9.115 -2.898 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.420 -6.143 -2.602 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.104 -6.816 -2.099 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.250 -7.438 -0.888 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.597 -8.525 -2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.815 -6.490 -4.439 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.336 -8.187 -4.567 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.480 -6.874 -4.936 1.00 0.00 H new ATOM 905 N CYS A 63 -7.237 -8.469 -1.782 1.00 0.00 N ATOM 906 CA CYS A 63 -8.315 -9.297 -1.254 1.00 0.00 C ATOM 907 C CYS A 63 -9.560 -9.191 -2.130 1.00 0.00 C ATOM 908 O CYS A 63 -9.862 -8.128 -2.671 1.00 0.00 O ATOM 909 CB CYS A 63 -8.649 -8.883 0.180 1.00 0.00 C ATOM 910 SG CYS A 63 -7.424 -9.424 1.415 1.00 0.00 S ATOM 0 H CYS A 63 -6.976 -7.686 -1.183 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.978 -10.334 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.736 -7.797 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.623 -9.292 0.447 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.380 -9.906 0.808 1.00 0.00 H new