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 154:sc= -4.9! USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.218 X(o=-5.6,f=-5.9) USER MOD Set 1.3: A 60 CYS SG : rot 86:sc= 0.883 USER MOD Set 1.4: A 63 CYS SG : rot -138:sc= -1.34 USER MOD Set 2.1: A 23 CYS SG : rot 160:sc= 0.502 USER MOD Set 2.2: A 26 CYS SG : rot 87:sc= 0.74 USER MOD Set 2.3: A 43 CYS SG : rot -140:sc= -1.48 USER MOD Set 2.4: A 46 CYS SG : rot 115:sc= -1.24 USER MOD Set 3.1: A 35 THR OG1 : rot -81:sc= 1.03 USER MOD Set 3.2: A 41 ASN : amide:sc= 0.0392 K(o=1.1,f=-5.2!) USER MOD Single : A 31 GLN : amide:sc= -0.0459 X(o=-0.046,f=-0.16) 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 8.657 -7.414 -0.138 1.00 0.00 N ATOM 267 CA VAL A 21 7.365 -6.793 0.127 1.00 0.00 C ATOM 268 C VAL A 21 7.172 -5.542 -0.723 1.00 0.00 C ATOM 269 O VAL A 21 8.016 -4.646 -0.727 1.00 0.00 O ATOM 270 CB VAL A 21 7.218 -6.417 1.614 1.00 0.00 C ATOM 271 CG1 VAL A 21 5.888 -5.722 1.860 1.00 0.00 C ATOM 272 CG2 VAL A 21 7.354 -7.652 2.491 1.00 0.00 C ATOM 0 HA VAL A 21 6.602 -7.527 -0.132 1.00 0.00 H new ATOM 0 HB VAL A 21 8.017 -5.723 1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.802 -5.464 2.916 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.835 -4.814 1.259 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.072 -6.389 1.582 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.248 -7.368 3.538 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.578 -8.371 2.229 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.334 -8.103 2.335 1.00 0.00 H new ATOM 282 N ILE A 22 6.056 -5.488 -1.441 1.00 0.00 N ATOM 283 CA ILE A 22 5.751 -4.347 -2.294 1.00 0.00 C ATOM 284 C ILE A 22 4.271 -3.985 -2.222 1.00 0.00 C ATOM 285 O ILE A 22 3.411 -4.861 -2.121 1.00 0.00 O ATOM 286 CB ILE A 22 6.129 -4.623 -3.762 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.568 -5.135 -3.852 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.954 -3.366 -4.600 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.887 -5.813 -5.167 1.00 0.00 C ATOM 0 H ILE A 22 5.348 -6.222 -1.449 1.00 0.00 H new ATOM 0 HA ILE A 22 6.345 -3.511 -1.925 1.00 0.00 H new ATOM 0 HB ILE A 22 5.464 -5.392 -4.155 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.252 -4.299 -3.708 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.747 -5.837 -3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.225 -3.578 -5.634 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.914 -3.042 -4.556 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.597 -2.577 -4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.923 -6.151 -5.160 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.227 -6.670 -5.304 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.740 -5.108 -5.985 1.00 0.00 H new ATOM 301 N CYS A 23 3.981 -2.690 -2.275 1.00 0.00 N ATOM 302 CA CYS A 23 2.605 -2.211 -2.217 1.00 0.00 C ATOM 303 C CYS A 23 1.892 -2.443 -3.546 1.00 0.00 C ATOM 304 O CYS A 23 2.288 -1.924 -4.591 1.00 0.00 O ATOM 305 CB CYS A 23 2.575 -0.723 -1.862 1.00 0.00 C ATOM 306 SG CYS A 23 0.960 -0.135 -1.260 1.00 0.00 S ATOM 0 H CYS A 23 4.681 -1.953 -2.358 1.00 0.00 H new ATOM 0 HA CYS A 23 2.083 -2.773 -1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.328 -0.527 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.855 -0.145 -2.742 1.00 0.00 H new ATOM 0 HG CYS A 23 1.120 0.975 -0.602 1.00 0.00 H new ATOM 311 N PRO A 24 0.814 -3.240 -3.509 1.00 0.00 N ATOM 312 CA PRO A 24 0.022 -3.558 -4.701 1.00 0.00 C ATOM 313 C PRO A 24 -0.764 -2.356 -5.212 1.00 0.00 C ATOM 314 O PRO A 24 -1.445 -2.437 -6.235 1.00 0.00 O ATOM 315 CB PRO A 24 -0.931 -4.651 -4.212 1.00 0.00 C ATOM 316 CG PRO A 24 -1.050 -4.423 -2.745 1.00 0.00 C ATOM 317 CD PRO A 24 0.285 -3.892 -2.299 1.00 0.00 C ATOM 0 HA PRO A 24 0.650 -3.864 -5.538 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.901 -4.579 -4.704 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.538 -5.644 -4.427 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.846 -3.712 -2.524 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.295 -5.349 -2.225 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.182 -3.186 -1.475 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.941 -4.691 -1.954 1.00 0.00 H new ATOM 325 N ILE A 25 -0.664 -1.241 -4.496 1.00 0.00 N ATOM 326 CA ILE A 25 -1.365 -0.022 -4.879 1.00 0.00 C ATOM 327 C ILE A 25 -0.462 0.899 -5.692 1.00 0.00 C ATOM 328 O ILE A 25 -0.702 1.135 -6.876 1.00 0.00 O ATOM 329 CB ILE A 25 -1.881 0.742 -3.645 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.796 -0.154 -2.808 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.615 2.005 -4.073 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.015 0.352 -1.400 1.00 0.00 C ATOM 0 H ILE A 25 -0.104 -1.157 -3.647 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.215 -0.326 -5.490 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.027 1.031 -3.032 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.761 -0.242 -3.308 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.368 -1.155 -2.763 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.974 2.534 -3.190 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.936 2.649 -4.631 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.462 1.737 -4.705 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.673 -0.333 -0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.058 0.413 -0.882 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.472 1.341 -1.436 1.00 0.00 H new ATOM 344 N CYS A 26 0.580 1.415 -5.049 1.00 0.00 N ATOM 345 CA CYS A 26 1.522 2.310 -5.712 1.00 0.00 C ATOM 346 C CYS A 26 2.613 1.518 -6.427 1.00 0.00 C ATOM 347 O CYS A 26 3.400 2.076 -7.193 1.00 0.00 O ATOM 348 CB CYS A 26 2.153 3.264 -4.696 1.00 0.00 C ATOM 349 SG CYS A 26 2.693 2.458 -3.154 1.00 0.00 S ATOM 0 H CYS A 26 0.794 1.229 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 26 0.973 2.890 -6.453 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.011 3.753 -5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.433 4.046 -4.452 1.00 0.00 H new ATOM 0 HG CYS A 26 3.900 1.999 -3.304 1.00 0.00 H new ATOM 354 N LEU A 27 2.653 0.214 -6.172 1.00 0.00 N ATOM 355 CA LEU A 27 3.647 -0.656 -6.792 1.00 0.00 C ATOM 356 C LEU A 27 5.061 -0.182 -6.471 1.00 0.00 C ATOM 357 O LEU A 27 5.906 -0.074 -7.359 1.00 0.00 O ATOM 358 CB LEU A 27 3.442 -0.698 -8.307 1.00 0.00 C ATOM 359 CG LEU A 27 2.256 -1.527 -8.802 1.00 0.00 C ATOM 360 CD1 LEU A 27 0.944 -0.892 -8.368 1.00 0.00 C ATOM 361 CD2 LEU A 27 2.304 -1.676 -10.315 1.00 0.00 C ATOM 0 H LEU A 27 2.009 -0.263 -5.541 1.00 0.00 H new ATOM 0 HA LEU A 27 3.520 -1.660 -6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.320 0.324 -8.665 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.350 -1.090 -8.765 1.00 0.00 H new ATOM 0 HG LEU A 27 2.320 -2.520 -8.357 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.111 -1.495 -8.729 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.908 -0.838 -7.280 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.871 0.113 -8.784 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.453 -2.269 -10.649 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.265 -0.691 -10.779 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.229 -2.176 -10.602 1.00 0.00 H new ATOM 373 N ASP A 28 5.311 0.096 -5.196 1.00 0.00 N ATOM 374 CA ASP A 28 6.624 0.554 -4.757 1.00 0.00 C ATOM 375 C ASP A 28 6.958 0.002 -3.375 1.00 0.00 C ATOM 376 O ASP A 28 6.121 -0.629 -2.729 1.00 0.00 O ATOM 377 CB ASP A 28 6.673 2.083 -4.735 1.00 0.00 C ATOM 378 CG ASP A 28 6.243 2.657 -3.399 1.00 0.00 C ATOM 379 OD1 ASP A 28 5.495 1.970 -2.672 1.00 0.00 O ATOM 380 OD2 ASP A 28 6.652 3.793 -3.082 1.00 0.00 O ATOM 0 H ASP A 28 4.622 0.012 -4.449 1.00 0.00 H new ATOM 0 HA ASP A 28 7.366 0.184 -5.465 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.687 2.414 -4.960 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.027 2.476 -5.521 1.00 0.00 H new ATOM 385 N ILE A 29 8.185 0.244 -2.928 1.00 0.00 N ATOM 386 CA ILE A 29 8.629 -0.229 -1.623 1.00 0.00 C ATOM 387 C ILE A 29 7.902 0.498 -0.497 1.00 0.00 C ATOM 388 O ILE A 29 7.756 1.721 -0.526 1.00 0.00 O ATOM 389 CB ILE A 29 10.148 -0.042 -1.442 1.00 0.00 C ATOM 390 CG1 ILE A 29 10.909 -0.786 -2.541 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.581 -0.527 -0.067 1.00 0.00 C ATOM 392 CD1 ILE A 29 12.331 -0.302 -2.725 1.00 0.00 C ATOM 0 H ILE A 29 8.890 0.765 -3.450 1.00 0.00 H new ATOM 0 HA ILE A 29 8.394 -1.292 -1.577 1.00 0.00 H new ATOM 0 HB ILE A 29 10.381 1.020 -1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.924 -1.850 -2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.371 -0.676 -3.483 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.656 -0.388 0.046 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.059 0.044 0.701 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.338 -1.584 0.039 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.810 -0.874 -3.520 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.324 0.755 -2.992 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.885 -0.438 -1.796 1.00 0.00 H new ATOM 404 N LEU A 30 7.448 -0.261 0.494 1.00 0.00 N ATOM 405 CA LEU A 30 6.736 0.312 1.631 1.00 0.00 C ATOM 406 C LEU A 30 7.657 0.444 2.840 1.00 0.00 C ATOM 407 O LEU A 30 7.933 -0.535 3.532 1.00 0.00 O ATOM 408 CB LEU A 30 5.527 -0.554 1.990 1.00 0.00 C ATOM 409 CG LEU A 30 5.697 -2.061 1.788 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.739 -2.831 2.684 1.00 0.00 C ATOM 411 CD2 LEU A 30 5.479 -2.431 0.328 1.00 0.00 C ATOM 0 H LEU A 30 7.560 -1.274 0.533 1.00 0.00 H new ATOM 0 HA LEU A 30 6.392 1.307 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.274 -0.374 3.035 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.677 -0.221 1.394 1.00 0.00 H new ATOM 0 HG LEU A 30 6.716 -2.333 2.063 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.874 -3.901 2.527 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.942 -2.589 3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.713 -2.555 2.441 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.604 -3.507 0.203 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.471 -2.145 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.206 -1.907 -0.293 1.00 0.00 H new ATOM 423 N GLN A 31 8.128 1.662 3.087 1.00 0.00 N ATOM 424 CA GLN A 31 9.018 1.922 4.213 1.00 0.00 C ATOM 425 C GLN A 31 8.615 1.093 5.428 1.00 0.00 C ATOM 426 O GLN A 31 9.406 0.305 5.946 1.00 0.00 O ATOM 427 CB GLN A 31 9.003 3.410 4.569 1.00 0.00 C ATOM 428 CG GLN A 31 9.500 4.308 3.447 1.00 0.00 C ATOM 429 CD GLN A 31 10.971 4.105 3.145 1.00 0.00 C ATOM 430 OE1 GLN A 31 11.339 3.242 2.347 1.00 0.00 O ATOM 431 NE2 GLN A 31 11.822 4.901 3.781 1.00 0.00 N ATOM 0 H GLN A 31 7.909 2.483 2.524 1.00 0.00 H new ATOM 0 HA GLN A 31 10.028 1.636 3.919 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.987 3.702 4.834 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.621 3.570 5.452 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.918 4.113 2.546 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.329 5.350 3.718 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.473 5.603 4.434 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.825 4.811 3.617 1.00 0.00 H new ATOM 440 N LYS A 32 7.378 1.276 5.879 1.00 0.00 N ATOM 441 CA LYS A 32 6.868 0.545 7.033 1.00 0.00 C ATOM 442 C LYS A 32 5.837 -0.494 6.606 1.00 0.00 C ATOM 443 O LYS A 32 4.683 -0.177 6.319 1.00 0.00 O ATOM 444 CB LYS A 32 6.245 1.513 8.042 1.00 0.00 C ATOM 445 CG LYS A 32 7.233 2.515 8.614 1.00 0.00 C ATOM 446 CD LYS A 32 6.552 3.822 8.983 1.00 0.00 C ATOM 447 CE LYS A 32 7.245 4.501 10.154 1.00 0.00 C ATOM 448 NZ LYS A 32 8.415 5.310 9.712 1.00 0.00 N ATOM 0 H LYS A 32 6.710 1.925 5.462 1.00 0.00 H new ATOM 0 HA LYS A 32 7.705 0.029 7.503 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.431 2.053 7.559 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.807 0.940 8.859 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.712 2.092 9.497 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.021 2.707 7.885 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.553 4.490 8.121 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.509 3.631 9.237 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.534 5.144 10.674 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.574 3.747 10.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.860 5.757 10.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.105 4.693 9.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.098 6.046 9.050 1.00 0.00 H new ATOM 462 N PRO A 33 6.260 -1.766 6.564 1.00 0.00 N ATOM 463 CA PRO A 33 5.388 -2.878 6.175 1.00 0.00 C ATOM 464 C PRO A 33 4.316 -3.167 7.220 1.00 0.00 C ATOM 465 O PRO A 33 4.582 -3.807 8.237 1.00 0.00 O ATOM 466 CB PRO A 33 6.352 -4.061 6.057 1.00 0.00 C ATOM 467 CG PRO A 33 7.489 -3.714 6.955 1.00 0.00 C ATOM 468 CD PRO A 33 7.623 -2.217 6.893 1.00 0.00 C ATOM 0 HA PRO A 33 4.840 -2.664 5.257 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.875 -4.992 6.363 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.687 -4.198 5.029 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.296 -4.047 7.975 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.407 -4.202 6.628 1.00 0.00 H new ATOM 0 HD2 PRO A 33 7.965 -1.804 7.842 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.342 -1.909 6.134 1.00 0.00 H new ATOM 476 N VAL A 34 3.101 -2.691 6.963 1.00 0.00 N ATOM 477 CA VAL A 34 1.988 -2.899 7.881 1.00 0.00 C ATOM 478 C VAL A 34 1.073 -4.016 7.391 1.00 0.00 C ATOM 479 O VAL A 34 0.320 -3.841 6.432 1.00 0.00 O ATOM 480 CB VAL A 34 1.160 -1.613 8.060 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.002 -1.852 9.017 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.043 -0.475 8.551 1.00 0.00 C ATOM 0 H VAL A 34 2.863 -2.159 6.126 1.00 0.00 H new ATOM 0 HA VAL A 34 2.419 -3.181 8.842 1.00 0.00 H new ATOM 0 HB VAL A 34 0.747 -1.330 7.092 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.572 -0.932 9.131 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.643 -2.635 8.619 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.390 -2.160 9.988 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.442 0.426 8.672 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.487 -0.746 9.509 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.834 -0.288 7.824 1.00 0.00 H new ATOM 492 N THR A 35 1.143 -5.165 8.055 1.00 0.00 N ATOM 493 CA THR A 35 0.321 -6.311 7.688 1.00 0.00 C ATOM 494 C THR A 35 -1.091 -6.178 8.246 1.00 0.00 C ATOM 495 O THR A 35 -1.298 -6.247 9.458 1.00 0.00 O ATOM 496 CB THR A 35 0.938 -7.629 8.193 1.00 0.00 C ATOM 497 OG1 THR A 35 2.292 -7.741 7.742 1.00 0.00 O ATOM 498 CG2 THR A 35 0.135 -8.825 7.704 1.00 0.00 C ATOM 0 H THR A 35 1.761 -5.327 8.850 1.00 0.00 H new ATOM 0 HA THR A 35 0.277 -6.332 6.599 1.00 0.00 H new ATOM 0 HB THR A 35 0.918 -7.619 9.283 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.303 -8.067 6.818 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.590 -9.744 8.073 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.888 -8.752 8.074 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.127 -8.837 6.614 1.00 0.00 H new ATOM 506 N ILE A 36 -2.058 -5.986 7.355 1.00 0.00 N ATOM 507 CA ILE A 36 -3.451 -5.845 7.760 1.00 0.00 C ATOM 508 C ILE A 36 -4.076 -7.202 8.063 1.00 0.00 C ATOM 509 O ILE A 36 -3.603 -8.235 7.588 1.00 0.00 O ATOM 510 CB ILE A 36 -4.284 -5.140 6.673 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.667 -5.375 5.293 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.386 -3.650 6.967 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.556 -4.937 4.151 1.00 0.00 C ATOM 0 H ILE A 36 -1.902 -5.925 6.349 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.457 -5.236 8.664 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.289 -5.561 6.677 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.720 -4.839 5.231 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.441 -6.435 5.181 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.978 -3.166 6.190 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.866 -3.502 7.934 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.387 -3.214 6.987 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -4.054 -5.134 3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.494 -5.491 4.187 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.761 -3.870 4.238 1.00 0.00 H new ATOM 525 N ASP A 37 -5.143 -7.193 8.855 1.00 0.00 N ATOM 526 CA ASP A 37 -5.836 -8.423 9.219 1.00 0.00 C ATOM 527 C ASP A 37 -6.227 -9.215 7.975 1.00 0.00 C ATOM 528 O ASP A 37 -6.566 -10.396 8.060 1.00 0.00 O ATOM 529 CB ASP A 37 -7.081 -8.106 10.049 1.00 0.00 C ATOM 530 CG ASP A 37 -6.739 -7.634 11.449 1.00 0.00 C ATOM 531 OD1 ASP A 37 -5.768 -6.862 11.594 1.00 0.00 O ATOM 532 OD2 ASP A 37 -7.442 -8.037 12.398 1.00 0.00 O ATOM 0 H ASP A 37 -5.547 -6.347 9.257 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.156 -9.031 9.816 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.666 -7.338 9.543 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.708 -8.995 10.112 1.00 0.00 H new ATOM 537 N CYS A 38 -6.177 -8.558 6.822 1.00 0.00 N ATOM 538 CA CYS A 38 -6.527 -9.200 5.560 1.00 0.00 C ATOM 539 C CYS A 38 -5.495 -10.259 5.184 1.00 0.00 C ATOM 540 O CYS A 38 -5.804 -11.218 4.478 1.00 0.00 O ATOM 541 CB CYS A 38 -6.633 -8.157 4.446 1.00 0.00 C ATOM 542 SG CYS A 38 -5.062 -7.825 3.586 1.00 0.00 S ATOM 0 H CYS A 38 -5.897 -7.581 6.735 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.494 -9.688 5.685 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.370 -8.494 3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.007 -7.225 4.870 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.308 -7.399 2.382 1.00 0.00 H new ATOM 547 N GLY A 39 -4.268 -10.077 5.661 1.00 0.00 N ATOM 548 CA GLY A 39 -3.209 -11.025 5.365 1.00 0.00 C ATOM 549 C GLY A 39 -2.041 -10.382 4.644 1.00 0.00 C ATOM 550 O GLY A 39 -0.885 -10.572 5.025 1.00 0.00 O ATOM 0 H GLY A 39 -3.988 -9.291 6.247 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.856 -11.473 6.294 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.609 -11.833 4.753 1.00 0.00 H new ATOM 554 N HIS A 40 -2.341 -9.620 3.597 1.00 0.00 N ATOM 555 CA HIS A 40 -1.306 -8.947 2.819 1.00 0.00 C ATOM 556 C HIS A 40 -0.838 -7.677 3.522 1.00 0.00 C ATOM 557 O HIS A 40 -1.418 -7.260 4.523 1.00 0.00 O ATOM 558 CB HIS A 40 -1.828 -8.609 1.422 1.00 0.00 C ATOM 559 CG HIS A 40 -2.642 -9.704 0.805 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.007 -9.621 0.633 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.275 -10.912 0.316 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.445 -10.731 0.066 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.414 -11.531 -0.137 1.00 0.00 N ATOM 0 H HIS A 40 -3.292 -9.453 3.268 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.457 -9.624 2.727 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.434 -7.705 1.479 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.982 -8.386 0.771 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.588 -8.827 0.901 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.273 -11.314 0.288 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.472 -10.947 -0.188 1.00 0.00 H new ATOM 571 N ASN A 41 0.217 -7.067 2.991 1.00 0.00 N ATOM 572 CA ASN A 41 0.764 -5.845 3.568 1.00 0.00 C ATOM 573 C ASN A 41 0.619 -4.674 2.601 1.00 0.00 C ATOM 574 O ASN A 41 0.293 -4.860 1.428 1.00 0.00 O ATOM 575 CB ASN A 41 2.238 -6.042 3.930 1.00 0.00 C ATOM 576 CG ASN A 41 2.523 -7.438 4.450 1.00 0.00 C ATOM 577 OD1 ASN A 41 1.692 -8.042 5.127 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.705 -7.956 4.136 1.00 0.00 N ATOM 0 H ASN A 41 0.710 -7.399 2.162 1.00 0.00 H new ATOM 0 HA ASN A 41 0.201 -5.617 4.473 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.854 -5.852 3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.525 -5.310 4.685 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.954 -8.891 4.459 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.364 -7.419 3.572 1.00 0.00 H new ATOM 585 N PHE A 42 0.863 -3.467 3.101 1.00 0.00 N ATOM 586 CA PHE A 42 0.759 -2.265 2.282 1.00 0.00 C ATOM 587 C PHE A 42 1.670 -1.163 2.815 1.00 0.00 C ATOM 588 O PHE A 42 2.259 -1.294 3.889 1.00 0.00 O ATOM 589 CB PHE A 42 -0.689 -1.771 2.244 1.00 0.00 C ATOM 590 CG PHE A 42 -1.601 -2.649 1.436 1.00 0.00 C ATOM 591 CD1 PHE A 42 -2.007 -3.882 1.921 1.00 0.00 C ATOM 592 CD2 PHE A 42 -2.051 -2.242 0.190 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.845 -4.692 1.179 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.890 -3.048 -0.557 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.288 -4.274 -0.061 1.00 0.00 C ATOM 0 H PHE A 42 1.134 -3.295 4.069 1.00 0.00 H new ATOM 0 HA PHE A 42 1.076 -2.517 1.270 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.069 -1.706 3.263 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.710 -0.762 1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.664 -4.214 2.890 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.743 -1.284 -0.202 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.153 -5.651 1.568 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.234 -2.719 -1.527 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.945 -4.905 -0.642 1.00 0.00 H new ATOM 605 N CYS A 43 1.781 -0.077 2.057 1.00 0.00 N ATOM 606 CA CYS A 43 2.620 1.048 2.451 1.00 0.00 C ATOM 607 C CYS A 43 1.809 2.090 3.216 1.00 0.00 C ATOM 608 O CYS A 43 0.678 2.407 2.845 1.00 0.00 O ATOM 609 CB CYS A 43 3.262 1.689 1.219 1.00 0.00 C ATOM 610 SG CYS A 43 2.279 3.036 0.484 1.00 0.00 S ATOM 0 H CYS A 43 1.300 0.047 1.166 1.00 0.00 H new ATOM 0 HA CYS A 43 3.405 0.671 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.243 2.078 1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.424 0.919 0.465 1.00 0.00 H new ATOM 0 HG CYS A 43 2.336 2.957 -0.812 1.00 0.00 H new ATOM 615 N LEU A 44 2.395 2.620 4.284 1.00 0.00 N ATOM 616 CA LEU A 44 1.728 3.627 5.102 1.00 0.00 C ATOM 617 C LEU A 44 1.118 4.720 4.230 1.00 0.00 C ATOM 618 O LEU A 44 -0.042 5.095 4.405 1.00 0.00 O ATOM 619 CB LEU A 44 2.715 4.243 6.094 1.00 0.00 C ATOM 620 CG LEU A 44 2.126 4.712 7.425 1.00 0.00 C ATOM 621 CD1 LEU A 44 0.995 5.702 7.188 1.00 0.00 C ATOM 622 CD2 LEU A 44 1.635 3.524 8.239 1.00 0.00 C ATOM 0 H LEU A 44 3.331 2.369 4.604 1.00 0.00 H new ATOM 0 HA LEU A 44 0.926 3.137 5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.494 3.510 6.303 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.198 5.094 5.614 1.00 0.00 H new ATOM 0 HG LEU A 44 2.910 5.215 7.991 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.588 6.025 8.146 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.376 6.567 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.210 5.224 6.603 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.219 3.877 9.183 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.865 2.993 7.679 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.468 2.850 8.439 1.00 0.00 H new ATOM 634 N LYS A 45 1.906 5.226 3.287 1.00 0.00 N ATOM 635 CA LYS A 45 1.444 6.274 2.384 1.00 0.00 C ATOM 636 C LYS A 45 0.107 5.898 1.754 1.00 0.00 C ATOM 637 O LYS A 45 -0.685 6.767 1.388 1.00 0.00 O ATOM 638 CB LYS A 45 2.483 6.527 1.290 1.00 0.00 C ATOM 639 CG LYS A 45 1.909 7.183 0.046 1.00 0.00 C ATOM 640 CD LYS A 45 2.952 8.022 -0.674 1.00 0.00 C ATOM 641 CE LYS A 45 2.449 8.493 -2.030 1.00 0.00 C ATOM 642 NZ LYS A 45 3.565 8.927 -2.915 1.00 0.00 N ATOM 0 H LYS A 45 2.868 4.927 3.128 1.00 0.00 H new ATOM 0 HA LYS A 45 1.308 7.186 2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.275 7.160 1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.943 5.579 1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.529 6.416 -0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.063 7.812 0.323 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.212 8.885 -0.061 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.863 7.438 -0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.896 7.687 -2.512 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.752 9.320 -1.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.181 9.241 -3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.078 9.713 -2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.217 8.131 -3.068 1.00 0.00 H new ATOM 656 N CYS A 46 -0.139 4.598 1.631 1.00 0.00 N ATOM 657 CA CYS A 46 -1.381 4.106 1.046 1.00 0.00 C ATOM 658 C CYS A 46 -2.408 3.795 2.131 1.00 0.00 C ATOM 659 O CYS A 46 -3.599 4.056 1.965 1.00 0.00 O ATOM 660 CB CYS A 46 -1.114 2.855 0.207 1.00 0.00 C ATOM 661 SG CYS A 46 -0.738 3.199 -1.542 1.00 0.00 S ATOM 0 H CYS A 46 0.506 3.866 1.929 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.784 4.888 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.280 2.307 0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.986 2.203 0.259 1.00 0.00 H new ATOM 0 HG CYS A 46 0.488 2.851 -1.799 1.00 0.00 H new ATOM 666 N ILE A 47 -1.936 3.235 3.240 1.00 0.00 N ATOM 667 CA ILE A 47 -2.813 2.889 4.352 1.00 0.00 C ATOM 668 C ILE A 47 -3.343 4.141 5.044 1.00 0.00 C ATOM 669 O ILE A 47 -4.360 4.097 5.737 1.00 0.00 O ATOM 670 CB ILE A 47 -2.087 2.012 5.389 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.641 0.694 4.751 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.990 1.748 6.585 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.745 -0.136 5.643 1.00 0.00 C ATOM 0 H ILE A 47 -0.953 3.011 3.392 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.648 2.327 3.933 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.202 2.544 5.737 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.523 0.109 4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.115 0.910 3.821 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.463 1.127 7.309 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.264 2.695 7.050 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.892 1.233 6.254 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.468 -1.055 5.127 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.155 0.430 5.883 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.275 -0.382 6.563 1.00 0.00 H new ATOM 685 N THR A 48 -2.648 5.257 4.850 1.00 0.00 N ATOM 686 CA THR A 48 -3.048 6.522 5.454 1.00 0.00 C ATOM 687 C THR A 48 -4.187 7.168 4.674 1.00 0.00 C ATOM 688 O THR A 48 -5.054 7.821 5.252 1.00 0.00 O ATOM 689 CB THR A 48 -1.867 7.508 5.527 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.301 8.751 6.090 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.276 7.749 4.146 1.00 0.00 C ATOM 0 H THR A 48 -1.805 5.311 4.279 1.00 0.00 H new ATOM 0 HA THR A 48 -3.386 6.296 6.465 1.00 0.00 H new ATOM 0 HB THR A 48 -1.097 7.071 6.162 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.544 9.372 6.134 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.444 8.449 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.920 6.805 3.733 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.041 8.166 3.491 1.00 0.00 H new ATOM 862 N CYS A 60 -9.046 -4.079 0.678 1.00 0.00 N ATOM 863 CA CYS A 60 -7.877 -4.624 -0.002 1.00 0.00 C ATOM 864 C CYS A 60 -8.235 -5.087 -1.411 1.00 0.00 C ATOM 865 O CYS A 60 -9.204 -5.816 -1.625 1.00 0.00 O ATOM 866 CB CYS A 60 -7.294 -5.791 0.797 1.00 0.00 C ATOM 867 SG CYS A 60 -5.832 -6.561 0.030 1.00 0.00 S ATOM 0 HA CYS A 60 -7.130 -3.834 -0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.025 -5.437 1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.065 -6.550 0.926 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.762 -5.917 0.392 1.00 0.00 H new ATOM 872 N PRO A 61 -7.435 -4.654 -2.397 1.00 0.00 N ATOM 873 CA PRO A 61 -7.647 -5.012 -3.803 1.00 0.00 C ATOM 874 C PRO A 61 -7.352 -6.482 -4.077 1.00 0.00 C ATOM 875 O PRO A 61 -8.029 -7.122 -4.883 1.00 0.00 O ATOM 876 CB PRO A 61 -6.652 -4.119 -4.550 1.00 0.00 C ATOM 877 CG PRO A 61 -5.581 -3.830 -3.555 1.00 0.00 C ATOM 878 CD PRO A 61 -6.263 -3.782 -2.215 1.00 0.00 C ATOM 0 HA PRO A 61 -8.683 -4.868 -4.109 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.250 -4.623 -5.429 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.127 -3.202 -4.898 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.812 -4.602 -3.574 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.088 -2.883 -3.776 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.612 -4.145 -1.420 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.555 -2.766 -1.949 1.00 0.00 H new ATOM 886 N LEU A 62 -6.339 -7.014 -3.402 1.00 0.00 N ATOM 887 CA LEU A 62 -5.955 -8.411 -3.573 1.00 0.00 C ATOM 888 C LEU A 62 -7.025 -9.342 -3.012 1.00 0.00 C ATOM 889 O LEU A 62 -7.428 -10.305 -3.664 1.00 0.00 O ATOM 890 CB LEU A 62 -4.616 -8.680 -2.884 1.00 0.00 C ATOM 891 CG LEU A 62 -3.479 -7.717 -3.228 1.00 0.00 C ATOM 892 CD1 LEU A 62 -2.246 -8.027 -2.392 1.00 0.00 C ATOM 893 CD2 LEU A 62 -3.150 -7.788 -4.712 1.00 0.00 C ATOM 0 H LEU A 62 -5.769 -6.499 -2.731 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.853 -8.607 -4.640 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.773 -8.654 -1.806 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.297 -9.692 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.805 -6.703 -2.997 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.447 -7.332 -2.650 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.488 -7.924 -1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.918 -9.047 -2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.339 -7.096 -4.938 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.844 -8.802 -4.969 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -4.031 -7.517 -5.293 1.00 0.00 H new ATOM 905 N CYS A 63 -7.482 -9.047 -1.800 1.00 0.00 N ATOM 906 CA CYS A 63 -8.506 -9.856 -1.151 1.00 0.00 C ATOM 907 C CYS A 63 -9.810 -9.820 -1.942 1.00 0.00 C ATOM 908 O CYS A 63 -10.060 -8.887 -2.705 1.00 0.00 O ATOM 909 CB CYS A 63 -8.749 -9.360 0.276 1.00 0.00 C ATOM 910 SG CYS A 63 -7.413 -9.773 1.444 1.00 0.00 S ATOM 0 H CYS A 63 -7.159 -8.253 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.151 -10.886 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.878 -8.278 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.683 -9.786 0.643 1.00 0.00 H new ATOM 0 HG CYS A 63 -7.928 -10.159 2.573 1.00 0.00 H new