USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 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 153:sc= -1.94 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -2.43 K(o=-5.3,f=-6.6!) USER MOD Set 1.3: A 60 CYS SG : rot 81:sc= 0.241 USER MOD Set 1.4: A 63 CYS SG : rot 101:sc= -1.15 USER MOD Set 2.1: A 23 CYS SG : rot 162:sc= 0.784 USER MOD Set 2.2: A 26 CYS SG : rot -47:sc= -0.841 USER MOD Set 2.3: A 43 CYS SG : rot -140:sc= -1.86 USER MOD Set 2.4: A 46 CYS SG : rot 110:sc= -3.42 USER MOD Set 3.1: A 35 THR OG1 : rot -35:sc= 1.22 USER MOD Set 3.2: A 41 ASN : amide:sc= 0.0952 K(o=1.3,f=-1.6) USER MOD Single : A 31 GLN : amide:sc= -0.102 K(o=-0.1,f=-3.1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -168:sc=-0.00463 (180deg=-0.0746) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.193 -7.793 -0.324 1.00 0.00 N ATOM 267 CA VAL A 21 6.886 -7.170 -0.148 1.00 0.00 C ATOM 268 C VAL A 21 6.805 -5.843 -0.893 1.00 0.00 C ATOM 269 O VAL A 21 7.642 -4.961 -0.703 1.00 0.00 O ATOM 270 CB VAL A 21 6.576 -6.929 1.342 1.00 0.00 C ATOM 271 CG1 VAL A 21 5.226 -6.248 1.503 1.00 0.00 C ATOM 272 CG2 VAL A 21 6.616 -8.240 2.113 1.00 0.00 C ATOM 0 HA VAL A 21 6.148 -7.860 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 21 7.340 -6.269 1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.024 -6.086 2.562 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.238 -5.289 0.985 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.447 -6.880 1.078 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.395 -8.051 3.163 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.874 -8.926 1.704 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.608 -8.684 2.025 1.00 0.00 H new ATOM 282 N ILE A 22 5.792 -5.709 -1.742 1.00 0.00 N ATOM 283 CA ILE A 22 5.600 -4.489 -2.516 1.00 0.00 C ATOM 284 C ILE A 22 4.162 -3.993 -2.414 1.00 0.00 C ATOM 285 O ILE A 22 3.228 -4.786 -2.286 1.00 0.00 O ATOM 286 CB ILE A 22 5.954 -4.701 -3.999 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.409 -5.152 -4.140 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.710 -3.425 -4.790 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.759 -5.642 -5.527 1.00 0.00 C ATOM 0 H ILE A 22 5.091 -6.431 -1.911 1.00 0.00 H new ATOM 0 HA ILE A 22 6.271 -3.740 -2.095 1.00 0.00 H new ATOM 0 HB ILE A 22 5.311 -5.483 -4.402 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.065 -4.321 -3.881 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.605 -5.948 -3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.965 -3.591 -5.837 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.660 -3.144 -4.713 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.330 -2.624 -4.388 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.806 -5.945 -5.552 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.128 -6.494 -5.782 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.596 -4.841 -6.248 1.00 0.00 H new ATOM 301 N CYS A 23 3.989 -2.677 -2.473 1.00 0.00 N ATOM 302 CA CYS A 23 2.665 -2.074 -2.388 1.00 0.00 C ATOM 303 C CYS A 23 1.933 -2.180 -3.723 1.00 0.00 C ATOM 304 O CYS A 23 2.351 -1.617 -4.735 1.00 0.00 O ATOM 305 CB CYS A 23 2.775 -0.606 -1.970 1.00 0.00 C ATOM 306 SG CYS A 23 1.290 0.044 -1.139 1.00 0.00 S ATOM 0 H CYS A 23 4.751 -2.007 -2.580 1.00 0.00 H new ATOM 0 HA CYS A 23 2.094 -2.617 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.630 -0.492 -1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.977 -0.002 -2.854 1.00 0.00 H new ATOM 0 HG CYS A 23 1.595 1.130 -0.493 1.00 0.00 H new ATOM 311 N PRO A 24 0.813 -2.918 -3.727 1.00 0.00 N ATOM 312 CA PRO A 24 -0.001 -3.115 -4.929 1.00 0.00 C ATOM 313 C PRO A 24 -0.723 -1.841 -5.356 1.00 0.00 C ATOM 314 O PRO A 24 -1.390 -1.811 -6.391 1.00 0.00 O ATOM 315 CB PRO A 24 -1.011 -4.184 -4.503 1.00 0.00 C ATOM 316 CG PRO A 24 -1.109 -4.044 -3.023 1.00 0.00 C ATOM 317 CD PRO A 24 0.255 -3.617 -2.557 1.00 0.00 C ATOM 0 HA PRO A 24 0.605 -3.400 -5.789 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.978 -4.027 -4.980 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.674 -5.182 -4.785 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.863 -3.306 -2.750 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.402 -4.986 -2.560 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.196 -2.962 -1.688 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.867 -4.472 -2.270 1.00 0.00 H new ATOM 325 N ILE A 25 -0.585 -0.791 -4.553 1.00 0.00 N ATOM 326 CA ILE A 25 -1.223 0.486 -4.849 1.00 0.00 C ATOM 327 C ILE A 25 -0.285 1.400 -5.630 1.00 0.00 C ATOM 328 O ILE A 25 -0.562 1.761 -6.774 1.00 0.00 O ATOM 329 CB ILE A 25 -1.669 1.204 -3.562 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.751 0.392 -2.847 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.174 2.603 -3.884 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.013 0.850 -1.430 1.00 0.00 C ATOM 0 H ILE A 25 -0.037 -0.800 -3.693 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.102 0.267 -5.456 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.810 1.293 -2.897 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.678 0.455 -3.418 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.456 -0.657 -2.832 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.486 3.098 -2.964 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.376 3.179 -4.354 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.022 2.536 -4.565 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.791 0.230 -0.985 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.098 0.761 -0.844 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.339 1.890 -1.438 1.00 0.00 H new ATOM 344 N CYS A 26 0.827 1.771 -5.004 1.00 0.00 N ATOM 345 CA CYS A 26 1.808 2.643 -5.639 1.00 0.00 C ATOM 346 C CYS A 26 2.834 1.828 -6.422 1.00 0.00 C ATOM 347 O CYS A 26 3.612 2.376 -7.204 1.00 0.00 O ATOM 348 CB CYS A 26 2.516 3.500 -4.588 1.00 0.00 C ATOM 349 SG CYS A 26 3.061 2.574 -3.117 1.00 0.00 S ATOM 0 H CYS A 26 1.071 1.481 -4.057 1.00 0.00 H new ATOM 0 HA CYS A 26 1.281 3.296 -6.335 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.383 3.975 -5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.844 4.298 -4.273 1.00 0.00 H new ATOM 0 HG CYS A 26 2.090 1.820 -2.694 1.00 0.00 H new ATOM 354 N LEU A 27 2.829 0.518 -6.206 1.00 0.00 N ATOM 355 CA LEU A 27 3.759 -0.374 -6.891 1.00 0.00 C ATOM 356 C LEU A 27 5.204 -0.003 -6.573 1.00 0.00 C ATOM 357 O LEU A 27 6.045 0.081 -7.468 1.00 0.00 O ATOM 358 CB LEU A 27 3.527 -0.321 -8.402 1.00 0.00 C ATOM 359 CG LEU A 27 2.238 -0.971 -8.906 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.024 -0.194 -8.422 1.00 0.00 C ATOM 361 CD2 LEU A 27 2.245 -1.060 -10.426 1.00 0.00 C ATOM 0 H LEU A 27 2.192 0.049 -5.562 1.00 0.00 H new ATOM 0 HA LEU A 27 3.578 -1.389 -6.537 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.529 0.724 -8.713 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.371 -0.803 -8.896 1.00 0.00 H new ATOM 0 HG LEU A 27 2.181 -1.982 -8.502 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.116 -0.671 -8.790 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.011 -0.182 -7.332 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.074 0.829 -8.796 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.320 -1.525 -10.767 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.325 -0.059 -10.849 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.095 -1.660 -10.751 1.00 0.00 H new ATOM 373 N ASP A 28 5.485 0.217 -5.294 1.00 0.00 N ATOM 374 CA ASP A 28 6.829 0.576 -4.857 1.00 0.00 C ATOM 375 C ASP A 28 7.141 -0.041 -3.497 1.00 0.00 C ATOM 376 O ASP A 28 6.240 -0.291 -2.696 1.00 0.00 O ATOM 377 CB ASP A 28 6.976 2.097 -4.787 1.00 0.00 C ATOM 378 CG ASP A 28 7.213 2.719 -6.149 1.00 0.00 C ATOM 379 OD1 ASP A 28 8.062 2.196 -6.900 1.00 0.00 O ATOM 380 OD2 ASP A 28 6.549 3.729 -6.463 1.00 0.00 O ATOM 0 H ASP A 28 4.800 0.153 -4.541 1.00 0.00 H new ATOM 0 HA ASP A 28 7.539 0.183 -5.585 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.076 2.526 -4.346 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.806 2.349 -4.126 1.00 0.00 H new ATOM 385 N ILE A 29 8.423 -0.285 -3.244 1.00 0.00 N ATOM 386 CA ILE A 29 8.854 -0.873 -1.982 1.00 0.00 C ATOM 387 C ILE A 29 8.341 -0.064 -0.796 1.00 0.00 C ATOM 388 O ILE A 29 8.530 1.152 -0.731 1.00 0.00 O ATOM 389 CB ILE A 29 10.389 -0.968 -1.900 1.00 0.00 C ATOM 390 CG1 ILE A 29 10.932 -1.808 -3.057 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.812 -1.560 -0.564 1.00 0.00 C ATOM 392 CD1 ILE A 29 12.351 -1.456 -3.445 1.00 0.00 C ATOM 0 H ILE A 29 9.181 -0.084 -3.897 1.00 0.00 H new ATOM 0 HA ILE A 29 8.434 -1.878 -1.942 1.00 0.00 H new ATOM 0 HB ILE A 29 10.805 0.036 -1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.890 -2.862 -2.781 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.284 -1.679 -3.924 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.899 -1.621 -0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.452 -0.925 0.246 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.388 -2.559 -0.458 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.670 -2.091 -4.271 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.396 -0.411 -3.752 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.011 -1.612 -2.592 1.00 0.00 H new ATOM 404 N LEU A 30 7.693 -0.745 0.142 1.00 0.00 N ATOM 405 CA LEU A 30 7.154 -0.090 1.329 1.00 0.00 C ATOM 406 C LEU A 30 8.163 -0.119 2.473 1.00 0.00 C ATOM 407 O LEU A 30 8.412 -1.167 3.067 1.00 0.00 O ATOM 408 CB LEU A 30 5.854 -0.769 1.765 1.00 0.00 C ATOM 409 CG LEU A 30 5.802 -2.288 1.598 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.866 -2.906 2.626 1.00 0.00 C ATOM 411 CD2 LEU A 30 5.366 -2.656 0.188 1.00 0.00 C ATOM 0 H LEU A 30 7.528 -1.751 0.104 1.00 0.00 H new ATOM 0 HA LEU A 30 6.947 0.950 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.678 -0.533 2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.032 -0.333 1.198 1.00 0.00 H new ATOM 0 HG LEU A 30 6.803 -2.686 1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.842 -3.987 2.492 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.222 -2.673 3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.863 -2.501 2.494 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.335 -3.741 0.088 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.375 -2.245 -0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.075 -2.246 -0.531 1.00 0.00 H new ATOM 423 N GLN A 31 8.740 1.040 2.775 1.00 0.00 N ATOM 424 CA GLN A 31 9.721 1.148 3.848 1.00 0.00 C ATOM 425 C GLN A 31 9.266 0.374 5.081 1.00 0.00 C ATOM 426 O GLN A 31 9.956 -0.532 5.549 1.00 0.00 O ATOM 427 CB GLN A 31 9.954 2.616 4.210 1.00 0.00 C ATOM 428 CG GLN A 31 10.895 3.335 3.257 1.00 0.00 C ATOM 429 CD GLN A 31 10.374 3.364 1.834 1.00 0.00 C ATOM 430 OE1 GLN A 31 9.192 3.616 1.598 1.00 0.00 O ATOM 431 NE2 GLN A 31 11.256 3.106 0.875 1.00 0.00 N ATOM 0 H GLN A 31 8.545 1.917 2.292 1.00 0.00 H new ATOM 0 HA GLN A 31 10.657 0.716 3.495 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.996 3.135 4.222 1.00 0.00 H new ATOM 0 HB3 GLN A 31 10.360 2.673 5.220 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.048 4.357 3.605 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.868 2.844 3.274 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.226 2.902 1.116 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.963 3.112 -0.102 1.00 0.00 H new ATOM 440 N LYS A 32 8.100 0.737 5.605 1.00 0.00 N ATOM 441 CA LYS A 32 7.550 0.078 6.783 1.00 0.00 C ATOM 442 C LYS A 32 6.335 -0.768 6.417 1.00 0.00 C ATOM 443 O LYS A 32 5.231 -0.259 6.221 1.00 0.00 O ATOM 444 CB LYS A 32 7.163 1.115 7.840 1.00 0.00 C ATOM 445 CG LYS A 32 8.296 1.469 8.788 1.00 0.00 C ATOM 446 CD LYS A 32 7.770 2.005 10.109 1.00 0.00 C ATOM 447 CE LYS A 32 8.807 2.865 10.814 1.00 0.00 C ATOM 448 NZ LYS A 32 9.701 2.053 11.686 1.00 0.00 N ATOM 0 H LYS A 32 7.517 1.486 5.231 1.00 0.00 H new ATOM 0 HA LYS A 32 8.318 -0.579 7.191 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.822 2.022 7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.321 0.735 8.419 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.908 0.586 8.970 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.942 2.214 8.323 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.869 2.592 9.932 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.487 1.173 10.754 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.406 3.394 10.072 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.303 3.622 11.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.394 2.676 12.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.133 1.568 12.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.201 1.347 11.109 1.00 0.00 H new ATOM 462 N PRO A 33 6.540 -2.090 6.322 1.00 0.00 N ATOM 463 CA PRO A 33 5.471 -3.034 5.981 1.00 0.00 C ATOM 464 C PRO A 33 4.442 -3.174 7.098 1.00 0.00 C ATOM 465 O PRO A 33 4.679 -3.861 8.091 1.00 0.00 O ATOM 466 CB PRO A 33 6.218 -4.355 5.773 1.00 0.00 C ATOM 467 CG PRO A 33 7.457 -4.222 6.590 1.00 0.00 C ATOM 468 CD PRO A 33 7.829 -2.766 6.543 1.00 0.00 C ATOM 0 HA PRO A 33 4.902 -2.708 5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.618 -5.205 6.099 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.453 -4.516 4.721 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.285 -4.548 7.616 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.258 -4.843 6.188 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.299 -2.441 7.472 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.535 -2.558 5.739 1.00 0.00 H new ATOM 476 N VAL A 34 3.299 -2.518 6.928 1.00 0.00 N ATOM 477 CA VAL A 34 2.233 -2.571 7.921 1.00 0.00 C ATOM 478 C VAL A 34 1.183 -3.610 7.546 1.00 0.00 C ATOM 479 O VAL A 34 0.341 -3.374 6.678 1.00 0.00 O ATOM 480 CB VAL A 34 1.548 -1.200 8.083 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.410 -1.287 9.089 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.561 -0.145 8.501 1.00 0.00 C ATOM 0 H VAL A 34 3.087 -1.944 6.112 1.00 0.00 H new ATOM 0 HA VAL A 34 2.696 -2.852 8.867 1.00 0.00 H new ATOM 0 HB VAL A 34 1.128 -0.907 7.121 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.062 -0.310 9.190 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.327 -2.012 8.743 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.802 -1.602 10.056 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.060 0.817 8.611 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.012 -0.430 9.452 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.338 -0.065 7.741 1.00 0.00 H new ATOM 492 N THR A 35 1.237 -4.763 8.205 1.00 0.00 N ATOM 493 CA THR A 35 0.291 -5.840 7.941 1.00 0.00 C ATOM 494 C THR A 35 -1.103 -5.484 8.444 1.00 0.00 C ATOM 495 O THR A 35 -1.279 -5.126 9.609 1.00 0.00 O ATOM 496 CB THR A 35 0.741 -7.158 8.600 1.00 0.00 C ATOM 497 OG1 THR A 35 2.134 -7.380 8.349 1.00 0.00 O ATOM 498 CG2 THR A 35 -0.068 -8.332 8.070 1.00 0.00 C ATOM 0 H THR A 35 1.927 -4.975 8.926 1.00 0.00 H new ATOM 0 HA THR A 35 0.261 -5.975 6.860 1.00 0.00 H new ATOM 0 HB THR A 35 0.574 -7.077 9.674 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.362 -7.050 7.455 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.268 -9.251 8.550 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.124 -8.174 8.288 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.072 -8.413 6.992 1.00 0.00 H new ATOM 506 N ILE A 36 -2.090 -5.584 7.560 1.00 0.00 N ATOM 507 CA ILE A 36 -3.469 -5.274 7.917 1.00 0.00 C ATOM 508 C ILE A 36 -4.240 -6.538 8.283 1.00 0.00 C ATOM 509 O ILE A 36 -3.863 -7.642 7.892 1.00 0.00 O ATOM 510 CB ILE A 36 -4.199 -4.555 6.767 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.566 -4.921 5.424 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.169 -3.049 6.981 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.262 -4.293 4.237 1.00 0.00 C ATOM 0 H ILE A 36 -1.960 -5.877 6.592 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.430 -4.612 8.782 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.239 -4.880 6.757 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.521 -4.611 5.428 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.577 -6.005 5.310 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.689 -2.554 6.160 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.662 -2.805 7.922 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.135 -2.707 7.014 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.760 -4.596 3.318 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.301 -4.622 4.208 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.228 -3.207 4.328 1.00 0.00 H new ATOM 525 N ASP A 37 -5.322 -6.367 9.034 1.00 0.00 N ATOM 526 CA ASP A 37 -6.149 -7.494 9.451 1.00 0.00 C ATOM 527 C ASP A 37 -6.566 -8.335 8.249 1.00 0.00 C ATOM 528 O ASP A 37 -7.010 -9.474 8.399 1.00 0.00 O ATOM 529 CB ASP A 37 -7.388 -6.996 10.196 1.00 0.00 C ATOM 530 CG ASP A 37 -7.934 -8.026 11.165 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.742 -9.235 10.916 1.00 0.00 O ATOM 532 OD2 ASP A 37 -8.553 -7.625 12.172 1.00 0.00 O ATOM 0 H ASP A 37 -5.647 -5.459 9.367 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.559 -8.119 10.121 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.139 -6.085 10.741 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.162 -6.735 9.474 1.00 0.00 H new ATOM 537 N CYS A 38 -6.422 -7.767 7.057 1.00 0.00 N ATOM 538 CA CYS A 38 -6.786 -8.463 5.828 1.00 0.00 C ATOM 539 C CYS A 38 -5.801 -9.590 5.530 1.00 0.00 C ATOM 540 O CYS A 38 -6.159 -10.596 4.919 1.00 0.00 O ATOM 541 CB CYS A 38 -6.826 -7.482 4.655 1.00 0.00 C ATOM 542 SG CYS A 38 -5.241 -7.311 3.774 1.00 0.00 S ATOM 0 H CYS A 38 -6.055 -6.826 6.915 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.777 -8.896 5.964 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.589 -7.808 3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.132 -6.503 5.024 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.465 -6.975 2.538 1.00 0.00 H new ATOM 547 N GLY A 39 -4.558 -9.413 5.967 1.00 0.00 N ATOM 548 CA GLY A 39 -3.540 -10.422 5.738 1.00 0.00 C ATOM 549 C GLY A 39 -2.316 -9.863 5.040 1.00 0.00 C ATOM 550 O GLY A 39 -1.189 -10.060 5.495 1.00 0.00 O ATOM 0 H GLY A 39 -4.238 -8.589 6.476 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.243 -10.857 6.692 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.961 -11.228 5.137 1.00 0.00 H new ATOM 554 N HIS A 40 -2.536 -9.165 3.931 1.00 0.00 N ATOM 555 CA HIS A 40 -1.441 -8.577 3.168 1.00 0.00 C ATOM 556 C HIS A 40 -0.924 -7.311 3.846 1.00 0.00 C ATOM 557 O HIS A 40 -1.490 -6.852 4.837 1.00 0.00 O ATOM 558 CB HIS A 40 -1.897 -8.256 1.744 1.00 0.00 C ATOM 559 CG HIS A 40 -2.719 -9.341 1.120 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.080 -9.236 0.925 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.366 -10.558 0.645 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.528 -10.342 0.358 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.508 -11.161 0.177 1.00 0.00 N ATOM 0 H HIS A 40 -3.462 -8.993 3.541 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.630 -9.304 3.127 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.477 -7.333 1.756 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.020 -8.073 1.123 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.652 -8.430 1.179 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.371 -10.977 0.636 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.554 -10.542 0.088 1.00 0.00 H new ATOM 571 N ASN A 41 0.155 -6.754 3.306 1.00 0.00 N ATOM 572 CA ASN A 41 0.748 -5.543 3.860 1.00 0.00 C ATOM 573 C ASN A 41 0.672 -4.393 2.859 1.00 0.00 C ATOM 574 O ASN A 41 0.339 -4.594 1.691 1.00 0.00 O ATOM 575 CB ASN A 41 2.205 -5.797 4.252 1.00 0.00 C ATOM 576 CG ASN A 41 2.448 -7.234 4.672 1.00 0.00 C ATOM 577 OD1 ASN A 41 2.586 -7.531 5.858 1.00 0.00 O ATOM 578 ND2 ASN A 41 2.502 -8.133 3.696 1.00 0.00 N ATOM 0 H ASN A 41 0.636 -7.122 2.485 1.00 0.00 H new ATOM 0 HA ASN A 41 0.182 -5.265 4.749 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.853 -5.553 3.410 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.480 -5.131 5.070 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.664 -9.116 3.916 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.382 -7.841 2.726 1.00 0.00 H new ATOM 585 N PHE A 42 0.985 -3.189 3.326 1.00 0.00 N ATOM 586 CA PHE A 42 0.952 -2.006 2.473 1.00 0.00 C ATOM 587 C PHE A 42 1.915 -0.939 2.985 1.00 0.00 C ATOM 588 O PHE A 42 2.542 -1.104 4.032 1.00 0.00 O ATOM 589 CB PHE A 42 -0.467 -1.439 2.406 1.00 0.00 C ATOM 590 CG PHE A 42 -1.407 -2.270 1.579 1.00 0.00 C ATOM 591 CD1 PHE A 42 -1.910 -3.464 2.069 1.00 0.00 C ATOM 592 CD2 PHE A 42 -1.787 -1.856 0.313 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.773 -4.231 1.310 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.651 -2.619 -0.451 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.146 -3.807 0.049 1.00 0.00 C ATOM 0 H PHE A 42 1.264 -3.006 4.290 1.00 0.00 H new ATOM 0 HA PHE A 42 1.265 -2.302 1.472 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.864 -1.354 3.418 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.428 -0.431 1.994 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.624 -3.799 3.055 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.404 -0.927 -0.082 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.156 -5.162 1.702 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.938 -2.286 -1.437 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.823 -4.404 -0.544 1.00 0.00 H new ATOM 605 N CYS A 43 2.027 0.155 2.240 1.00 0.00 N ATOM 606 CA CYS A 43 2.913 1.250 2.616 1.00 0.00 C ATOM 607 C CYS A 43 2.142 2.349 3.341 1.00 0.00 C ATOM 608 O CYS A 43 1.030 2.705 2.949 1.00 0.00 O ATOM 609 CB CYS A 43 3.600 1.826 1.376 1.00 0.00 C ATOM 610 SG CYS A 43 2.686 3.189 0.586 1.00 0.00 S ATOM 0 H CYS A 43 1.515 0.307 1.371 1.00 0.00 H new ATOM 0 HA CYS A 43 3.671 0.856 3.293 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.592 2.182 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.741 1.027 0.648 1.00 0.00 H new ATOM 0 HG CYS A 43 2.757 3.067 -0.706 1.00 0.00 H new ATOM 615 N LEU A 44 2.740 2.882 4.401 1.00 0.00 N ATOM 616 CA LEU A 44 2.111 3.942 5.182 1.00 0.00 C ATOM 617 C LEU A 44 1.559 5.035 4.272 1.00 0.00 C ATOM 618 O LEU A 44 0.418 5.469 4.427 1.00 0.00 O ATOM 619 CB LEU A 44 3.116 4.542 6.167 1.00 0.00 C ATOM 620 CG LEU A 44 2.532 5.092 7.469 1.00 0.00 C ATOM 621 CD1 LEU A 44 3.619 5.232 8.523 1.00 0.00 C ATOM 622 CD2 LEU A 44 1.849 6.430 7.223 1.00 0.00 C ATOM 0 H LEU A 44 3.659 2.598 4.739 1.00 0.00 H new ATOM 0 HA LEU A 44 1.282 3.506 5.739 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.851 3.777 6.416 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.652 5.347 5.664 1.00 0.00 H new ATOM 0 HG LEU A 44 1.786 4.388 7.837 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.186 5.625 9.443 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.064 4.256 8.719 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.388 5.916 8.164 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.439 6.807 8.160 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.575 7.143 6.832 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.043 6.300 6.501 1.00 0.00 H new ATOM 634 N LYS A 45 2.376 5.474 3.321 1.00 0.00 N ATOM 635 CA LYS A 45 1.970 6.513 2.382 1.00 0.00 C ATOM 636 C LYS A 45 0.623 6.179 1.749 1.00 0.00 C ATOM 637 O LYS A 45 -0.124 7.072 1.348 1.00 0.00 O ATOM 638 CB LYS A 45 3.030 6.687 1.292 1.00 0.00 C ATOM 639 CG LYS A 45 4.372 7.165 1.818 1.00 0.00 C ATOM 640 CD LYS A 45 5.223 6.007 2.309 1.00 0.00 C ATOM 641 CE LYS A 45 6.707 6.298 2.150 1.00 0.00 C ATOM 642 NZ LYS A 45 7.140 6.209 0.727 1.00 0.00 N ATOM 0 H LYS A 45 3.324 5.126 3.180 1.00 0.00 H new ATOM 0 HA LYS A 45 1.869 7.447 2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.169 5.736 0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.665 7.399 0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.903 7.699 1.030 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.214 7.872 2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.000 5.810 3.358 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.967 5.105 1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.925 7.294 2.534 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.282 5.592 2.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.179 6.211 0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.776 5.330 0.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.768 7.024 0.199 1.00 0.00 H new ATOM 656 N CYS A 46 0.319 4.888 1.663 1.00 0.00 N ATOM 657 CA CYS A 46 -0.938 4.436 1.080 1.00 0.00 C ATOM 658 C CYS A 46 -1.993 4.220 2.162 1.00 0.00 C ATOM 659 O CYS A 46 -3.081 4.794 2.105 1.00 0.00 O ATOM 660 CB CYS A 46 -0.723 3.139 0.297 1.00 0.00 C ATOM 661 SG CYS A 46 -0.320 3.392 -1.462 1.00 0.00 S ATOM 0 H CYS A 46 0.926 4.137 1.990 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.293 5.210 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.082 2.573 0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.624 2.530 0.369 1.00 0.00 H new ATOM 0 HG CYS A 46 0.923 3.074 -1.673 1.00 0.00 H new ATOM 666 N ILE A 47 -1.663 3.390 3.145 1.00 0.00 N ATOM 667 CA ILE A 47 -2.581 3.100 4.240 1.00 0.00 C ATOM 668 C ILE A 47 -3.135 4.384 4.847 1.00 0.00 C ATOM 669 O ILE A 47 -4.323 4.474 5.159 1.00 0.00 O ATOM 670 CB ILE A 47 -1.895 2.277 5.346 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.376 0.953 4.780 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.860 2.026 6.495 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.469 0.203 5.731 1.00 0.00 C ATOM 0 H ILE A 47 -0.767 2.906 3.206 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.400 2.517 3.819 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.046 2.845 5.727 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.225 0.319 4.524 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.835 1.150 3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.361 1.443 7.269 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.185 2.979 6.912 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.727 1.476 6.129 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.139 -0.725 5.264 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.399 0.818 5.968 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.012 -0.026 6.648 1.00 0.00 H new ATOM 685 N THR A 48 -2.268 5.378 5.010 1.00 0.00 N ATOM 686 CA THR A 48 -2.670 6.658 5.579 1.00 0.00 C ATOM 687 C THR A 48 -3.860 7.244 4.828 1.00 0.00 C ATOM 688 O THR A 48 -4.791 7.769 5.437 1.00 0.00 O ATOM 689 CB THR A 48 -1.512 7.673 5.554 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.941 8.921 6.110 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.013 7.890 4.134 1.00 0.00 C ATOM 0 H THR A 48 -1.282 5.321 4.756 1.00 0.00 H new ATOM 0 HA THR A 48 -2.954 6.468 6.614 1.00 0.00 H new ATOM 0 HB THR A 48 -0.694 7.271 6.152 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.198 9.560 6.092 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.195 8.611 4.142 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.659 6.944 3.724 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.827 8.271 3.517 1.00 0.00 H new ATOM 862 N CYS A 60 -9.369 -4.174 0.524 1.00 0.00 N ATOM 863 CA CYS A 60 -8.077 -4.565 -0.026 1.00 0.00 C ATOM 864 C CYS A 60 -8.231 -5.106 -1.445 1.00 0.00 C ATOM 865 O CYS A 60 -9.127 -5.897 -1.741 1.00 0.00 O ATOM 866 CB CYS A 60 -7.419 -5.621 0.865 1.00 0.00 C ATOM 867 SG CYS A 60 -5.849 -6.273 0.210 1.00 0.00 S ATOM 0 HA CYS A 60 -7.442 -3.680 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.238 -5.189 1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.114 -6.449 1.003 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.887 -5.441 0.480 1.00 0.00 H new ATOM 872 N PRO A 61 -7.337 -4.669 -2.344 1.00 0.00 N ATOM 873 CA PRO A 61 -7.352 -5.096 -3.746 1.00 0.00 C ATOM 874 C PRO A 61 -6.951 -6.558 -3.912 1.00 0.00 C ATOM 875 O PRO A 61 -7.509 -7.276 -4.742 1.00 0.00 O ATOM 876 CB PRO A 61 -6.318 -4.180 -4.407 1.00 0.00 C ATOM 877 CG PRO A 61 -5.397 -3.791 -3.303 1.00 0.00 C ATOM 878 CD PRO A 61 -6.242 -3.726 -2.061 1.00 0.00 C ATOM 0 HA PRO A 61 -8.348 -5.023 -4.183 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.784 -4.696 -5.205 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.792 -3.306 -4.854 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.594 -4.519 -3.191 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.928 -2.828 -3.507 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.678 -4.019 -1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.616 -2.718 -1.882 1.00 0.00 H new ATOM 886 N LEU A 62 -5.980 -6.994 -3.116 1.00 0.00 N ATOM 887 CA LEU A 62 -5.505 -8.372 -3.173 1.00 0.00 C ATOM 888 C LEU A 62 -6.563 -9.336 -2.646 1.00 0.00 C ATOM 889 O LEU A 62 -6.841 -10.366 -3.260 1.00 0.00 O ATOM 890 CB LEU A 62 -4.214 -8.521 -2.366 1.00 0.00 C ATOM 891 CG LEU A 62 -3.117 -7.498 -2.660 1.00 0.00 C ATOM 892 CD1 LEU A 62 -1.934 -7.701 -1.726 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.674 -7.593 -4.112 1.00 0.00 C ATOM 0 H LEU A 62 -5.507 -6.413 -2.424 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.305 -8.618 -4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.463 -8.463 -1.306 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.811 -9.518 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.522 -6.501 -2.489 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.163 -6.964 -1.950 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.261 -7.581 -0.693 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.529 -8.703 -1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.893 -6.857 -4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.287 -8.593 -4.310 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.524 -7.397 -4.765 1.00 0.00 H new ATOM 905 N CYS A 63 -7.151 -8.993 -1.505 1.00 0.00 N ATOM 906 CA CYS A 63 -8.181 -9.826 -0.894 1.00 0.00 C ATOM 907 C CYS A 63 -9.330 -10.071 -1.867 1.00 0.00 C ATOM 908 O CYS A 63 -9.551 -9.290 -2.792 1.00 0.00 O ATOM 909 CB CYS A 63 -8.709 -9.167 0.381 1.00 0.00 C ATOM 910 SG CYS A 63 -7.588 -9.306 1.810 1.00 0.00 S ATOM 0 H CYS A 63 -6.932 -8.144 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.733 -10.787 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.896 -8.112 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.667 -9.617 0.640 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.936 -8.191 1.960 1.00 0.00 H new