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= -0.171 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -1.98 K(o=-1.8,f=-2.5) USER MOD Set 1.3: A 60 CYS SG : rot 86:sc= 1.05 USER MOD Set 1.4: A 63 CYS SG : rot 96:sc= -0.684 USER MOD Set 2.1: A 23 CYS SG : rot 160:sc= 0.704 USER MOD Set 2.2: A 26 CYS SG : rot -48:sc= 0.19 USER MOD Set 2.3: A 43 CYS SG : rot -141:sc= -1.26 USER MOD Set 2.4: A 46 CYS SG : rot 105:sc= -2.3 USER MOD Set 3.1: A 35 THR OG1 : rot -88:sc= 0.866 USER MOD Set 3.2: A 41 ASN : amide:sc= -0.878 K(o=-0.012,f=-9.6!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 165:sc=-0.00475 (180deg=-0.192) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot -160:sc= -0.822 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 9.217 -6.728 -0.373 1.00 0.00 N ATOM 267 CA VAL A 21 7.777 -6.506 -0.373 1.00 0.00 C ATOM 268 C VAL A 21 7.413 -5.262 -1.177 1.00 0.00 C ATOM 269 O VAL A 21 8.113 -4.251 -1.125 1.00 0.00 O ATOM 270 CB VAL A 21 7.232 -6.355 1.060 1.00 0.00 C ATOM 271 CG1 VAL A 21 5.736 -6.080 1.036 1.00 0.00 C ATOM 272 CG2 VAL A 21 7.541 -7.598 1.880 1.00 0.00 C ATOM 0 HA VAL A 21 7.322 -7.381 -0.836 1.00 0.00 H new ATOM 0 HB VAL A 21 7.726 -5.505 1.531 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.369 -5.976 2.057 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.544 -5.159 0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.222 -6.908 0.548 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.149 -7.475 2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.076 -8.466 1.414 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.620 -7.745 1.925 1.00 0.00 H new ATOM 282 N ILE A 22 6.313 -5.344 -1.918 1.00 0.00 N ATOM 283 CA ILE A 22 5.855 -4.225 -2.731 1.00 0.00 C ATOM 284 C ILE A 22 4.384 -3.920 -2.470 1.00 0.00 C ATOM 285 O ILE A 22 3.598 -4.818 -2.167 1.00 0.00 O ATOM 286 CB ILE A 22 6.051 -4.503 -4.234 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.537 -4.678 -4.553 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.455 -3.376 -5.063 1.00 0.00 C ATOM 289 CD1 ILE A 22 8.352 -3.420 -4.347 1.00 0.00 C ATOM 0 H ILE A 22 5.723 -6.174 -1.972 1.00 0.00 H new ATOM 0 HA ILE A 22 6.458 -3.362 -2.447 1.00 0.00 H new ATOM 0 HB ILE A 22 5.533 -5.428 -4.488 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.944 -5.471 -3.926 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.642 -5.004 -5.588 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.601 -3.587 -6.122 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.388 -3.295 -4.853 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.947 -2.437 -4.808 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.395 -3.618 -4.592 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.971 -2.630 -4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.277 -3.105 -3.306 1.00 0.00 H new ATOM 301 N CYS A 23 4.018 -2.649 -2.590 1.00 0.00 N ATOM 302 CA CYS A 23 2.641 -2.225 -2.369 1.00 0.00 C ATOM 303 C CYS A 23 1.798 -2.438 -3.622 1.00 0.00 C ATOM 304 O CYS A 23 2.072 -1.884 -4.687 1.00 0.00 O ATOM 305 CB CYS A 23 2.599 -0.752 -1.957 1.00 0.00 C ATOM 306 SG CYS A 23 1.007 -0.223 -1.247 1.00 0.00 S ATOM 0 H CYS A 23 4.657 -1.894 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 23 2.225 -2.833 -1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.389 -0.567 -1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.818 -0.136 -2.829 1.00 0.00 H new ATOM 0 HG CYS A 23 1.179 0.868 -0.562 1.00 0.00 H new ATOM 311 N PRO A 24 0.746 -3.260 -3.494 1.00 0.00 N ATOM 312 CA PRO A 24 -0.160 -3.565 -4.606 1.00 0.00 C ATOM 313 C PRO A 24 -1.019 -2.368 -4.999 1.00 0.00 C ATOM 314 O PRO A 24 -1.822 -2.448 -5.930 1.00 0.00 O ATOM 315 CB PRO A 24 -1.035 -4.692 -4.051 1.00 0.00 C ATOM 316 CG PRO A 24 -1.004 -4.503 -2.574 1.00 0.00 C ATOM 317 CD PRO A 24 0.359 -3.955 -2.255 1.00 0.00 C ATOM 0 HA PRO A 24 0.383 -3.835 -5.512 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.053 -4.630 -4.437 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.646 -5.670 -4.333 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.786 -3.815 -2.252 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.176 -5.447 -2.056 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.329 -3.274 -1.405 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.062 -4.749 -2.003 1.00 0.00 H new ATOM 325 N ILE A 25 -0.844 -1.261 -4.286 1.00 0.00 N ATOM 326 CA ILE A 25 -1.603 -0.047 -4.563 1.00 0.00 C ATOM 327 C ILE A 25 -0.795 0.923 -5.417 1.00 0.00 C ATOM 328 O ILE A 25 -1.175 1.240 -6.545 1.00 0.00 O ATOM 329 CB ILE A 25 -2.026 0.661 -3.262 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.928 -0.252 -2.429 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.734 1.970 -3.578 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.109 0.217 -1.002 1.00 0.00 C ATOM 0 H ILE A 25 -0.184 -1.179 -3.513 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.496 -0.350 -5.109 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.132 0.885 -2.680 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.905 -0.319 -2.908 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.507 -1.257 -2.422 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.027 2.459 -2.649 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.061 2.622 -4.135 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.622 1.768 -4.177 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.760 -0.477 -0.471 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.139 0.257 -0.506 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.559 1.210 -1.000 1.00 0.00 H new ATOM 344 N CYS A 26 0.324 1.392 -4.873 1.00 0.00 N ATOM 345 CA CYS A 26 1.188 2.326 -5.585 1.00 0.00 C ATOM 346 C CYS A 26 2.266 1.581 -6.367 1.00 0.00 C ATOM 347 O CYS A 26 3.045 2.187 -7.103 1.00 0.00 O ATOM 348 CB CYS A 26 1.838 3.302 -4.602 1.00 0.00 C ATOM 349 SG CYS A 26 2.536 2.509 -3.119 1.00 0.00 S ATOM 0 H CYS A 26 0.653 1.140 -3.941 1.00 0.00 H new ATOM 0 HA CYS A 26 0.574 2.886 -6.290 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.630 3.846 -5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.095 4.037 -4.292 1.00 0.00 H new ATOM 0 HG CYS A 26 1.660 1.695 -2.609 1.00 0.00 H new ATOM 354 N LEU A 27 2.304 0.263 -6.203 1.00 0.00 N ATOM 355 CA LEU A 27 3.286 -0.566 -6.893 1.00 0.00 C ATOM 356 C LEU A 27 4.704 -0.082 -6.608 1.00 0.00 C ATOM 357 O LEU A 27 5.532 0.015 -7.515 1.00 0.00 O ATOM 358 CB LEU A 27 3.024 -0.553 -8.400 1.00 0.00 C ATOM 359 CG LEU A 27 1.708 -1.184 -8.858 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.462 -0.895 -10.331 1.00 0.00 C ATOM 361 CD2 LEU A 27 1.717 -2.683 -8.600 1.00 0.00 C ATOM 0 H LEU A 27 1.666 -0.254 -5.598 1.00 0.00 H new ATOM 0 HA LEU A 27 3.189 -1.586 -6.522 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.047 0.481 -8.744 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.844 -1.072 -8.896 1.00 0.00 H new ATOM 0 HG LEU A 27 0.895 -0.742 -8.282 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.521 -1.352 -10.639 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.410 0.183 -10.487 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.278 -1.309 -10.924 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.773 -3.115 -8.932 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.539 -3.142 -9.149 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.845 -2.868 -7.533 1.00 0.00 H new ATOM 373 N ASP A 28 4.978 0.219 -5.344 1.00 0.00 N ATOM 374 CA ASP A 28 6.297 0.690 -4.938 1.00 0.00 C ATOM 375 C ASP A 28 6.698 0.091 -3.594 1.00 0.00 C ATOM 376 O ASP A 28 5.844 -0.298 -2.797 1.00 0.00 O ATOM 377 CB ASP A 28 6.314 2.217 -4.856 1.00 0.00 C ATOM 378 CG ASP A 28 7.689 2.764 -4.527 1.00 0.00 C ATOM 379 OD1 ASP A 28 8.498 2.938 -5.462 1.00 0.00 O ATOM 380 OD2 ASP A 28 7.956 3.018 -3.334 1.00 0.00 O ATOM 0 H ASP A 28 4.304 0.145 -4.582 1.00 0.00 H new ATOM 0 HA ASP A 28 7.018 0.367 -5.689 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.979 2.633 -5.806 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.604 2.545 -4.096 1.00 0.00 H new ATOM 385 N ILE A 29 8.002 0.020 -3.349 1.00 0.00 N ATOM 386 CA ILE A 29 8.516 -0.531 -2.101 1.00 0.00 C ATOM 387 C ILE A 29 7.930 0.198 -0.896 1.00 0.00 C ATOM 388 O ILE A 29 7.863 1.428 -0.873 1.00 0.00 O ATOM 389 CB ILE A 29 10.052 -0.448 -2.039 1.00 0.00 C ATOM 390 CG1 ILE A 29 10.673 -1.216 -3.208 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.559 -0.993 -0.712 1.00 0.00 C ATOM 392 CD1 ILE A 29 12.141 -0.917 -3.416 1.00 0.00 C ATOM 0 H ILE A 29 8.722 0.337 -3.998 1.00 0.00 H new ATOM 0 HA ILE A 29 8.216 -1.578 -2.071 1.00 0.00 H new ATOM 0 HB ILE A 29 10.348 0.598 -2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.549 -2.285 -3.036 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.129 -0.975 -4.121 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.647 -0.928 -0.683 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.139 -0.408 0.106 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.255 -2.035 -0.607 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.514 -1.496 -4.261 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.271 0.146 -3.619 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.698 -1.185 -2.518 1.00 0.00 H new ATOM 404 N LEU A 30 7.509 -0.568 0.104 1.00 0.00 N ATOM 405 CA LEU A 30 6.931 0.004 1.315 1.00 0.00 C ATOM 406 C LEU A 30 7.942 -0.002 2.457 1.00 0.00 C ATOM 407 O LEU A 30 8.209 -1.044 3.056 1.00 0.00 O ATOM 408 CB LEU A 30 5.679 -0.774 1.723 1.00 0.00 C ATOM 409 CG LEU A 30 5.728 -2.287 1.504 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.792 -2.997 2.470 1.00 0.00 C ATOM 411 CD2 LEU A 30 5.371 -2.629 0.065 1.00 0.00 C ATOM 0 H LEU A 30 7.557 -1.587 0.100 1.00 0.00 H new ATOM 0 HA LEU A 30 6.656 1.037 1.103 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.487 -0.586 2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.830 -0.374 1.168 1.00 0.00 H new ATOM 0 HG LEU A 30 6.744 -2.630 1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.840 -4.072 2.299 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.092 -2.778 3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.771 -2.650 2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.411 -3.710 -0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.365 -2.272 -0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.081 -2.151 -0.610 1.00 0.00 H new ATOM 423 N GLN A 31 8.498 1.168 2.754 1.00 0.00 N ATOM 424 CA GLN A 31 9.479 1.296 3.826 1.00 0.00 C ATOM 425 C GLN A 31 9.120 0.395 5.003 1.00 0.00 C ATOM 426 O GLN A 31 9.856 -0.534 5.335 1.00 0.00 O ATOM 427 CB GLN A 31 9.570 2.751 4.291 1.00 0.00 C ATOM 428 CG GLN A 31 10.221 3.675 3.274 1.00 0.00 C ATOM 429 CD GLN A 31 10.931 4.847 3.922 1.00 0.00 C ATOM 430 OE1 GLN A 31 10.311 5.662 4.606 1.00 0.00 O ATOM 431 NE2 GLN A 31 12.239 4.938 3.710 1.00 0.00 N ATOM 0 H GLN A 31 8.287 2.040 2.268 1.00 0.00 H new ATOM 0 HA GLN A 31 10.448 0.985 3.437 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.567 3.117 4.512 1.00 0.00 H new ATOM 0 HB3 GLN A 31 10.136 2.792 5.221 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.935 3.107 2.677 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.460 4.049 2.589 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.712 4.240 3.136 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.770 5.706 4.121 1.00 0.00 H new ATOM 440 N LYS A 32 7.984 0.677 5.632 1.00 0.00 N ATOM 441 CA LYS A 32 7.525 -0.108 6.773 1.00 0.00 C ATOM 442 C LYS A 32 6.376 -1.027 6.373 1.00 0.00 C ATOM 443 O LYS A 32 5.228 -0.603 6.239 1.00 0.00 O ATOM 444 CB LYS A 32 7.082 0.817 7.909 1.00 0.00 C ATOM 445 CG LYS A 32 8.237 1.480 8.639 1.00 0.00 C ATOM 446 CD LYS A 32 7.817 2.799 9.266 1.00 0.00 C ATOM 447 CE LYS A 32 9.012 3.552 9.831 1.00 0.00 C ATOM 448 NZ LYS A 32 9.919 4.040 8.756 1.00 0.00 N ATOM 0 H LYS A 32 7.364 1.444 5.371 1.00 0.00 H new ATOM 0 HA LYS A 32 8.356 -0.724 7.118 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.428 1.589 7.503 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.492 0.244 8.624 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.611 0.811 9.414 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.058 1.652 7.943 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.317 3.415 8.519 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.094 2.612 10.060 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.662 4.398 10.422 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.566 2.900 10.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.569 4.751 9.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.467 3.242 8.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.355 4.468 7.994 1.00 0.00 H new ATOM 462 N PRO A 33 6.688 -2.317 6.181 1.00 0.00 N ATOM 463 CA PRO A 33 5.694 -3.323 5.796 1.00 0.00 C ATOM 464 C PRO A 33 4.712 -3.628 6.922 1.00 0.00 C ATOM 465 O PRO A 33 5.047 -4.324 7.881 1.00 0.00 O ATOM 466 CB PRO A 33 6.542 -4.557 5.478 1.00 0.00 C ATOM 467 CG PRO A 33 7.788 -4.375 6.275 1.00 0.00 C ATOM 468 CD PRO A 33 8.036 -2.893 6.324 1.00 0.00 C ATOM 0 HA PRO A 33 5.076 -2.987 4.963 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.025 -5.475 5.756 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.760 -4.624 4.412 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.673 -4.785 7.278 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.626 -4.896 5.813 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.503 -2.594 7.263 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.699 -2.570 5.521 1.00 0.00 H new ATOM 476 N VAL A 34 3.497 -3.103 6.800 1.00 0.00 N ATOM 477 CA VAL A 34 2.465 -3.320 7.808 1.00 0.00 C ATOM 478 C VAL A 34 1.485 -4.401 7.366 1.00 0.00 C ATOM 479 O VAL A 34 0.698 -4.201 6.440 1.00 0.00 O ATOM 480 CB VAL A 34 1.686 -2.025 8.101 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.610 -2.274 9.147 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.634 -0.924 8.552 1.00 0.00 C ATOM 0 H VAL A 34 3.203 -2.524 6.013 1.00 0.00 H new ATOM 0 HA VAL A 34 2.973 -3.643 8.717 1.00 0.00 H new ATOM 0 HB VAL A 34 1.198 -1.700 7.182 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.070 -1.347 9.341 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.085 -3.029 8.781 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.073 -2.624 10.069 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.067 -0.016 8.755 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.152 -1.238 9.458 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.364 -0.728 7.767 1.00 0.00 H new ATOM 492 N THR A 35 1.537 -5.549 8.035 1.00 0.00 N ATOM 493 CA THR A 35 0.654 -6.663 7.712 1.00 0.00 C ATOM 494 C THR A 35 -0.702 -6.504 8.390 1.00 0.00 C ATOM 495 O THR A 35 -0.801 -6.547 9.617 1.00 0.00 O ATOM 496 CB THR A 35 1.272 -8.009 8.132 1.00 0.00 C ATOM 497 OG1 THR A 35 2.580 -8.147 7.566 1.00 0.00 O ATOM 498 CG2 THR A 35 0.396 -9.170 7.685 1.00 0.00 C ATOM 0 H THR A 35 2.182 -5.731 8.804 1.00 0.00 H new ATOM 0 HA THR A 35 0.519 -6.656 6.630 1.00 0.00 H new ATOM 0 HB THR A 35 1.344 -8.026 9.219 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.510 -8.553 6.677 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.853 -10.110 7.993 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.590 -9.079 8.142 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.296 -9.154 6.600 1.00 0.00 H new ATOM 506 N ILE A 36 -1.743 -6.322 7.585 1.00 0.00 N ATOM 507 CA ILE A 36 -3.094 -6.159 8.109 1.00 0.00 C ATOM 508 C ILE A 36 -3.747 -7.512 8.373 1.00 0.00 C ATOM 509 O ILE A 36 -3.329 -8.532 7.826 1.00 0.00 O ATOM 510 CB ILE A 36 -3.980 -5.354 7.140 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.433 -5.451 5.714 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.065 -3.901 7.583 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.299 -4.756 4.687 1.00 0.00 C ATOM 0 H ILE A 36 -1.677 -6.284 6.568 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.006 -5.611 9.047 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.985 -5.777 7.153 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.433 -5.018 5.687 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.333 -6.502 5.442 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.695 -3.345 6.888 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.495 -3.850 8.583 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.066 -3.465 7.596 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.851 -4.865 3.699 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.293 -5.204 4.686 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.378 -3.697 4.934 1.00 0.00 H new ATOM 525 N ASP A 37 -4.776 -7.511 9.214 1.00 0.00 N ATOM 526 CA ASP A 37 -5.490 -8.737 9.550 1.00 0.00 C ATOM 527 C ASP A 37 -5.934 -9.470 8.288 1.00 0.00 C ATOM 528 O ASP A 37 -6.278 -10.651 8.331 1.00 0.00 O ATOM 529 CB ASP A 37 -6.704 -8.422 10.425 1.00 0.00 C ATOM 530 CG ASP A 37 -7.226 -9.646 11.152 1.00 0.00 C ATOM 531 OD1 ASP A 37 -6.583 -10.072 12.135 1.00 0.00 O ATOM 532 OD2 ASP A 37 -8.278 -10.176 10.739 1.00 0.00 O ATOM 0 H ASP A 37 -5.134 -6.675 9.675 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.810 -9.384 10.105 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.435 -7.657 11.154 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.497 -8.005 9.804 1.00 0.00 H new ATOM 537 N CYS A 38 -5.925 -8.761 7.164 1.00 0.00 N ATOM 538 CA CYS A 38 -6.328 -9.342 5.889 1.00 0.00 C ATOM 539 C CYS A 38 -5.339 -10.416 5.444 1.00 0.00 C ATOM 540 O CYS A 38 -5.701 -11.351 4.732 1.00 0.00 O ATOM 541 CB CYS A 38 -6.432 -8.254 4.819 1.00 0.00 C ATOM 542 SG CYS A 38 -4.889 -7.974 3.891 1.00 0.00 S ATOM 0 H CYS A 38 -5.643 -7.782 7.110 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.305 -9.806 6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.222 -8.524 4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.733 -7.320 5.294 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.171 -7.516 2.707 1.00 0.00 H new ATOM 547 N GLY A 39 -4.087 -10.273 5.870 1.00 0.00 N ATOM 548 CA GLY A 39 -3.065 -11.237 5.506 1.00 0.00 C ATOM 549 C GLY A 39 -1.893 -10.597 4.789 1.00 0.00 C ATOM 550 O GLY A 39 -0.737 -10.838 5.136 1.00 0.00 O ATOM 0 H GLY A 39 -3.763 -9.507 6.460 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.707 -11.739 6.405 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.504 -12.003 4.867 1.00 0.00 H new ATOM 554 N HIS A 40 -2.192 -9.780 3.783 1.00 0.00 N ATOM 555 CA HIS A 40 -1.153 -9.104 3.014 1.00 0.00 C ATOM 556 C HIS A 40 -0.692 -7.834 3.722 1.00 0.00 C ATOM 557 O HIS A 40 -1.204 -7.484 4.785 1.00 0.00 O ATOM 558 CB HIS A 40 -1.665 -8.764 1.614 1.00 0.00 C ATOM 559 CG HIS A 40 -2.479 -9.857 0.993 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.847 -9.782 0.838 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.110 -11.055 0.483 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.285 -10.888 0.263 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.250 -11.677 0.036 1.00 0.00 N ATOM 0 H HIS A 40 -3.144 -9.571 3.482 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.302 -9.780 2.928 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.268 -7.858 1.667 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.815 -8.544 0.969 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.430 -8.995 1.123 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.105 -11.449 0.436 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.314 -11.109 0.020 1.00 0.00 H new ATOM 571 N ASN A 41 0.278 -7.148 3.126 1.00 0.00 N ATOM 572 CA ASN A 41 0.808 -5.917 3.701 1.00 0.00 C ATOM 573 C ASN A 41 0.644 -4.749 2.733 1.00 0.00 C ATOM 574 O ASN A 41 0.239 -4.933 1.585 1.00 0.00 O ATOM 575 CB ASN A 41 2.285 -6.093 4.060 1.00 0.00 C ATOM 576 CG ASN A 41 2.601 -7.496 4.541 1.00 0.00 C ATOM 577 OD1 ASN A 41 1.755 -8.165 5.136 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.823 -7.948 4.286 1.00 0.00 N ATOM 0 H ASN A 41 0.713 -7.424 2.245 1.00 0.00 H new ATOM 0 HA ASN A 41 0.244 -5.696 4.607 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.898 -5.865 3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.555 -5.377 4.836 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.093 -8.885 4.586 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.492 -7.359 3.790 1.00 0.00 H new ATOM 585 N PHE A 42 0.961 -3.548 3.204 1.00 0.00 N ATOM 586 CA PHE A 42 0.849 -2.350 2.381 1.00 0.00 C ATOM 587 C PHE A 42 1.799 -1.261 2.872 1.00 0.00 C ATOM 588 O PHE A 42 2.361 -1.358 3.963 1.00 0.00 O ATOM 589 CB PHE A 42 -0.590 -1.830 2.393 1.00 0.00 C ATOM 590 CG PHE A 42 -1.562 -2.739 1.696 1.00 0.00 C ATOM 591 CD1 PHE A 42 -2.013 -3.896 2.311 1.00 0.00 C ATOM 592 CD2 PHE A 42 -2.024 -2.437 0.425 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.906 -4.734 1.671 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.917 -3.271 -0.220 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.360 -4.421 0.404 1.00 0.00 C ATOM 0 H PHE A 42 1.298 -3.378 4.152 1.00 0.00 H new ATOM 0 HA PHE A 42 1.124 -2.614 1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.910 -1.693 3.426 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.617 -0.849 1.918 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.663 -4.146 3.302 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.682 -1.539 -0.067 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.249 -5.633 2.161 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.268 -3.024 -1.211 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.059 -5.074 -0.097 1.00 0.00 H new ATOM 605 N CYS A 43 1.973 -0.225 2.058 1.00 0.00 N ATOM 606 CA CYS A 43 2.855 0.882 2.407 1.00 0.00 C ATOM 607 C CYS A 43 2.119 1.917 3.254 1.00 0.00 C ATOM 608 O CYS A 43 0.956 2.232 2.997 1.00 0.00 O ATOM 609 CB CYS A 43 3.406 1.541 1.141 1.00 0.00 C ATOM 610 SG CYS A 43 2.387 2.915 0.515 1.00 0.00 S ATOM 0 H CYS A 43 1.515 -0.129 1.152 1.00 0.00 H new ATOM 0 HA CYS A 43 3.684 0.483 2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.411 1.911 1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.497 0.785 0.361 1.00 0.00 H new ATOM 0 HG CYS A 43 2.362 2.880 -0.784 1.00 0.00 H new ATOM 615 N LEU A 44 2.805 2.442 4.263 1.00 0.00 N ATOM 616 CA LEU A 44 2.217 3.442 5.148 1.00 0.00 C ATOM 617 C LEU A 44 1.559 4.560 4.346 1.00 0.00 C ATOM 618 O LEU A 44 0.430 4.962 4.630 1.00 0.00 O ATOM 619 CB LEU A 44 3.288 4.025 6.073 1.00 0.00 C ATOM 620 CG LEU A 44 2.806 4.490 7.448 1.00 0.00 C ATOM 621 CD1 LEU A 44 3.937 4.418 8.462 1.00 0.00 C ATOM 622 CD2 LEU A 44 2.249 5.904 7.367 1.00 0.00 C ATOM 0 H LEU A 44 3.768 2.192 4.489 1.00 0.00 H new ATOM 0 HA LEU A 44 1.451 2.953 5.750 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.064 3.273 6.217 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.754 4.871 5.568 1.00 0.00 H new ATOM 0 HG LEU A 44 2.008 3.825 7.777 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.576 4.753 9.434 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.291 3.390 8.540 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.757 5.060 8.139 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.911 6.219 8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.027 6.582 7.017 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.410 5.925 6.672 1.00 0.00 H new ATOM 634 N LYS A 45 2.272 5.059 3.341 1.00 0.00 N ATOM 635 CA LYS A 45 1.757 6.128 2.494 1.00 0.00 C ATOM 636 C LYS A 45 0.369 5.782 1.964 1.00 0.00 C ATOM 637 O LYS A 45 -0.429 6.668 1.658 1.00 0.00 O ATOM 638 CB LYS A 45 2.711 6.385 1.326 1.00 0.00 C ATOM 639 CG LYS A 45 3.846 7.335 1.666 1.00 0.00 C ATOM 640 CD LYS A 45 3.349 8.761 1.835 1.00 0.00 C ATOM 641 CE LYS A 45 4.456 9.684 2.320 1.00 0.00 C ATOM 642 NZ LYS A 45 4.265 11.080 1.840 1.00 0.00 N ATOM 0 H LYS A 45 3.209 4.740 3.094 1.00 0.00 H new ATOM 0 HA LYS A 45 1.681 7.032 3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.130 5.435 0.995 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.145 6.793 0.489 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.333 7.007 2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.598 7.302 0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.959 9.127 0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.523 8.777 2.546 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.484 9.675 3.410 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.419 9.309 1.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.040 11.677 2.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.263 11.092 0.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.358 11.447 2.192 1.00 0.00 H new ATOM 656 N CYS A 46 0.086 4.487 1.859 1.00 0.00 N ATOM 657 CA CYS A 46 -1.205 4.023 1.367 1.00 0.00 C ATOM 658 C CYS A 46 -2.159 3.741 2.525 1.00 0.00 C ATOM 659 O CYS A 46 -3.273 4.264 2.566 1.00 0.00 O ATOM 660 CB CYS A 46 -1.028 2.763 0.519 1.00 0.00 C ATOM 661 SG CYS A 46 -0.790 3.089 -1.257 1.00 0.00 S ATOM 0 H CYS A 46 0.735 3.740 2.109 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.635 4.811 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.170 2.204 0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.904 2.126 0.646 1.00 0.00 H new ATOM 0 HG CYS A 46 0.458 2.901 -1.569 1.00 0.00 H new ATOM 666 N ILE A 47 -1.713 2.913 3.463 1.00 0.00 N ATOM 667 CA ILE A 47 -2.525 2.563 4.621 1.00 0.00 C ATOM 668 C ILE A 47 -3.074 3.810 5.305 1.00 0.00 C ATOM 669 O ILE A 47 -4.107 3.762 5.974 1.00 0.00 O ATOM 670 CB ILE A 47 -1.721 1.741 5.646 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.230 0.437 5.014 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.567 1.454 6.877 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.221 -0.304 5.863 1.00 0.00 C ATOM 0 H ILE A 47 -0.793 2.472 3.444 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.354 1.958 4.253 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.853 2.323 5.955 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.086 -0.213 4.831 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.784 0.658 4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.984 0.872 7.591 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.871 2.394 7.337 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.453 0.889 6.586 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.083 -1.218 5.353 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.652 0.328 6.025 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.670 -0.557 6.824 1.00 0.00 H new ATOM 685 N THR A 48 -2.377 4.929 5.131 1.00 0.00 N ATOM 686 CA THR A 48 -2.794 6.190 5.731 1.00 0.00 C ATOM 687 C THR A 48 -3.853 6.880 4.879 1.00 0.00 C ATOM 688 O THR A 48 -5.012 6.985 5.279 1.00 0.00 O ATOM 689 CB THR A 48 -1.600 7.145 5.918 1.00 0.00 C ATOM 690 OG1 THR A 48 -0.723 6.640 6.931 1.00 0.00 O ATOM 691 CG2 THR A 48 -2.076 8.538 6.300 1.00 0.00 C ATOM 0 H THR A 48 -1.521 4.987 4.579 1.00 0.00 H new ATOM 0 HA THR A 48 -3.215 5.951 6.708 1.00 0.00 H new ATOM 0 HB THR A 48 -1.062 7.209 4.972 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.161 7.368 7.269 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.215 9.195 6.427 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.720 8.931 5.513 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.635 8.488 7.235 1.00 0.00 H new ATOM 862 N CYS A 60 -9.191 -4.290 1.101 1.00 0.00 N ATOM 863 CA CYS A 60 -7.997 -4.830 0.463 1.00 0.00 C ATOM 864 C CYS A 60 -8.310 -5.327 -0.945 1.00 0.00 C ATOM 865 O CYS A 60 -9.255 -6.085 -1.167 1.00 0.00 O ATOM 866 CB CYS A 60 -7.418 -5.971 1.302 1.00 0.00 C ATOM 867 SG CYS A 60 -5.932 -6.742 0.583 1.00 0.00 S ATOM 0 HA CYS A 60 -7.260 -4.030 0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.173 -5.591 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.184 -6.736 1.434 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.878 -6.070 0.940 1.00 0.00 H new ATOM 872 N PRO A 61 -7.498 -4.893 -1.920 1.00 0.00 N ATOM 873 CA PRO A 61 -7.668 -5.281 -3.323 1.00 0.00 C ATOM 874 C PRO A 61 -7.331 -6.749 -3.563 1.00 0.00 C ATOM 875 O PRO A 61 -8.005 -7.433 -4.334 1.00 0.00 O ATOM 876 CB PRO A 61 -6.678 -4.377 -4.063 1.00 0.00 C ATOM 877 CG PRO A 61 -5.638 -4.044 -3.050 1.00 0.00 C ATOM 878 CD PRO A 61 -6.352 -3.989 -1.727 1.00 0.00 C ATOM 0 HA PRO A 61 -8.700 -5.168 -3.655 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.244 -4.886 -4.923 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.167 -3.478 -4.438 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.850 -4.797 -3.037 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.163 -3.090 -3.277 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.711 -4.321 -0.910 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.675 -2.976 -1.487 1.00 0.00 H new ATOM 886 N LEU A 62 -6.285 -7.227 -2.899 1.00 0.00 N ATOM 887 CA LEU A 62 -5.859 -8.615 -3.039 1.00 0.00 C ATOM 888 C LEU A 62 -6.911 -9.567 -2.480 1.00 0.00 C ATOM 889 O LEU A 62 -7.246 -10.575 -3.104 1.00 0.00 O ATOM 890 CB LEU A 62 -4.525 -8.835 -2.324 1.00 0.00 C ATOM 891 CG LEU A 62 -3.405 -7.854 -2.676 1.00 0.00 C ATOM 892 CD1 LEU A 62 -2.164 -8.141 -1.845 1.00 0.00 C ATOM 893 CD2 LEU A 62 -3.082 -7.924 -4.161 1.00 0.00 C ATOM 0 H LEU A 62 -5.716 -6.674 -2.258 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.734 -8.825 -4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.699 -8.786 -1.249 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.179 -9.845 -2.545 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.746 -6.845 -2.446 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.378 -7.434 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.403 -8.039 -0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.820 -9.156 -2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.283 -7.220 -4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.761 -8.934 -4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.970 -7.669 -4.739 1.00 0.00 H new ATOM 905 N CYS A 63 -7.431 -9.240 -1.302 1.00 0.00 N ATOM 906 CA CYS A 63 -8.447 -10.064 -0.659 1.00 0.00 C ATOM 907 C CYS A 63 -9.771 -9.984 -1.414 1.00 0.00 C ATOM 908 O CYS A 63 -10.704 -10.735 -1.132 1.00 0.00 O ATOM 909 CB CYS A 63 -8.647 -9.624 0.792 1.00 0.00 C ATOM 910 SG CYS A 63 -7.259 -10.041 1.895 1.00 0.00 S ATOM 0 H CYS A 63 -7.165 -8.409 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.103 -11.098 -0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.804 -8.546 0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.555 -10.086 1.178 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.465 -9.017 1.999 1.00 0.00 H new