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 160:sc= -2.26 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -4.44 K(o=-7.9,f=-8.9!) USER MOD Set 1.3: A 60 CYS SG : rot 88:sc= 0.952 USER MOD Set 1.4: A 63 CYS SG : rot 79:sc= -2.15 USER MOD Set 2.1: A 23 CYS SG : rot 159:sc= 0.981 USER MOD Set 2.2: A 26 CYS SG : rot -46:sc= -0.618 USER MOD Set 2.3: A 43 CYS SG : rot -140:sc= -2.09 USER MOD Set 2.4: A 46 CYS SG : rot 117:sc= -1.51 USER MOD Set 3.1: A 35 THR OG1 : rot -69:sc= 1.05 USER MOD Set 3.2: A 41 ASN : amide:sc= -2.6 K(o=-1.6,f=-10!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) 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 8.176 -7.743 0.158 1.00 0.00 N ATOM 267 CA VAL A 21 6.791 -7.338 -0.053 1.00 0.00 C ATOM 268 C VAL A 21 6.715 -5.968 -0.719 1.00 0.00 C ATOM 269 O VAL A 21 7.476 -5.060 -0.382 1.00 0.00 O ATOM 270 CB VAL A 21 6.010 -7.296 1.273 1.00 0.00 C ATOM 271 CG1 VAL A 21 4.582 -6.830 1.038 1.00 0.00 C ATOM 272 CG2 VAL A 21 6.030 -8.661 1.946 1.00 0.00 C ATOM 0 HA VAL A 21 6.339 -8.083 -0.708 1.00 0.00 H new ATOM 0 HB VAL A 21 6.495 -6.581 1.937 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.046 -6.807 1.987 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.592 -5.831 0.603 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.082 -7.518 0.356 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.473 -8.613 2.882 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.570 -9.398 1.288 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.061 -8.950 2.151 1.00 0.00 H new ATOM 282 N ILE A 22 5.791 -5.826 -1.664 1.00 0.00 N ATOM 283 CA ILE A 22 5.614 -4.567 -2.375 1.00 0.00 C ATOM 284 C ILE A 22 4.163 -4.101 -2.316 1.00 0.00 C ATOM 285 O ILE A 22 3.242 -4.914 -2.230 1.00 0.00 O ATOM 286 CB ILE A 22 6.043 -4.687 -3.849 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.497 -5.154 -3.943 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.860 -3.357 -4.565 1.00 0.00 C ATOM 289 CD1 ILE A 22 8.497 -4.107 -3.503 1.00 0.00 C ATOM 0 H ILE A 22 5.154 -6.568 -1.954 1.00 0.00 H new ATOM 0 HA ILE A 22 6.249 -3.833 -1.879 1.00 0.00 H new ATOM 0 HB ILE A 22 5.411 -5.429 -4.337 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.624 -6.046 -3.330 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.712 -5.441 -4.972 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.168 -3.459 -5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.811 -3.063 -4.524 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.470 -2.595 -4.079 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.507 -4.507 -3.596 1.00 0.00 H new ATOM 0 HD12 ILE A 22 8.398 -3.222 -4.132 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.308 -3.837 -2.464 1.00 0.00 H new ATOM 301 N CYS A 23 3.967 -2.788 -2.365 1.00 0.00 N ATOM 302 CA CYS A 23 2.628 -2.212 -2.319 1.00 0.00 C ATOM 303 C CYS A 23 1.916 -2.381 -3.658 1.00 0.00 C ATOM 304 O CYS A 23 2.351 -1.868 -4.689 1.00 0.00 O ATOM 305 CB CYS A 23 2.700 -0.729 -1.951 1.00 0.00 C ATOM 306 SG CYS A 23 1.137 -0.044 -1.314 1.00 0.00 S ATOM 0 H CYS A 23 4.719 -2.102 -2.437 1.00 0.00 H new ATOM 0 HA CYS A 23 2.058 -2.742 -1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.478 -0.589 -1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.001 -0.161 -2.832 1.00 0.00 H new ATOM 0 HG CYS A 23 1.382 1.039 -0.637 1.00 0.00 H new ATOM 311 N PRO A 24 0.796 -3.118 -3.644 1.00 0.00 N ATOM 312 CA PRO A 24 0.000 -3.371 -4.848 1.00 0.00 C ATOM 313 C PRO A 24 -0.713 -2.119 -5.346 1.00 0.00 C ATOM 314 O PRO A 24 -1.418 -2.154 -6.355 1.00 0.00 O ATOM 315 CB PRO A 24 -1.018 -4.418 -4.388 1.00 0.00 C ATOM 316 CG PRO A 24 -1.138 -4.208 -2.918 1.00 0.00 C ATOM 317 CD PRO A 24 0.219 -3.760 -2.451 1.00 0.00 C ATOM 0 HA PRO A 24 0.619 -3.697 -5.684 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.978 -4.283 -4.887 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.679 -5.428 -4.617 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.896 -3.458 -2.692 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.440 -5.127 -2.416 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.147 -3.064 -1.615 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.826 -4.601 -2.114 1.00 0.00 H new ATOM 325 N ILE A 25 -0.526 -1.014 -4.632 1.00 0.00 N ATOM 326 CA ILE A 25 -1.150 0.250 -5.003 1.00 0.00 C ATOM 327 C ILE A 25 -0.180 1.135 -5.779 1.00 0.00 C ATOM 328 O ILE A 25 -0.459 1.540 -6.908 1.00 0.00 O ATOM 329 CB ILE A 25 -1.649 1.017 -3.764 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.544 0.119 -2.908 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.396 2.273 -4.184 1.00 0.00 C ATOM 332 CD1 ILE A 25 -2.739 0.629 -1.497 1.00 0.00 C ATOM 0 H ILE A 25 0.053 -0.969 -3.793 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.003 0.007 -5.637 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.787 1.314 -3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.517 0.025 -3.389 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.110 -0.880 -2.868 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.742 2.804 -3.297 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.730 2.918 -4.756 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.252 1.998 -4.800 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.384 -0.057 -0.948 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.772 0.696 -0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.201 1.616 -1.527 1.00 0.00 H new ATOM 344 N CYS A 26 0.961 1.431 -5.166 1.00 0.00 N ATOM 345 CA CYS A 26 1.974 2.267 -5.799 1.00 0.00 C ATOM 346 C CYS A 26 3.060 1.412 -6.445 1.00 0.00 C ATOM 347 O CYS A 26 3.832 1.892 -7.276 1.00 0.00 O ATOM 348 CB CYS A 26 2.599 3.214 -4.771 1.00 0.00 C ATOM 349 SG CYS A 26 3.063 2.408 -3.205 1.00 0.00 S ATOM 0 H CYS A 26 1.207 1.104 -4.232 1.00 0.00 H new ATOM 0 HA CYS A 26 1.489 2.855 -6.578 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.486 3.673 -5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.895 4.019 -4.559 1.00 0.00 H new ATOM 0 HG CYS A 26 2.091 1.643 -2.806 1.00 0.00 H new ATOM 354 N LEU A 27 3.114 0.142 -6.056 1.00 0.00 N ATOM 355 CA LEU A 27 4.105 -0.782 -6.597 1.00 0.00 C ATOM 356 C LEU A 27 5.520 -0.323 -6.257 1.00 0.00 C ATOM 357 O LEU A 27 6.417 -0.369 -7.099 1.00 0.00 O ATOM 358 CB LEU A 27 3.946 -0.901 -8.114 1.00 0.00 C ATOM 359 CG LEU A 27 2.674 -1.595 -8.603 1.00 0.00 C ATOM 360 CD1 LEU A 27 2.553 -1.483 -10.114 1.00 0.00 C ATOM 361 CD2 LEU A 27 2.664 -3.054 -8.172 1.00 0.00 C ATOM 0 H LEU A 27 2.484 -0.271 -5.369 1.00 0.00 H new ATOM 0 HA LEU A 27 3.941 -1.759 -6.143 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.977 0.101 -8.542 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.806 -1.443 -8.508 1.00 0.00 H new ATOM 0 HG LEU A 27 1.815 -1.098 -8.152 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.642 -1.982 -10.444 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.514 -0.432 -10.399 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.416 -1.955 -10.584 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.752 -3.532 -8.528 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.530 -3.564 -8.594 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.703 -3.112 -7.084 1.00 0.00 H new ATOM 373 N ASP A 28 5.712 0.117 -5.019 1.00 0.00 N ATOM 374 CA ASP A 28 7.018 0.581 -4.566 1.00 0.00 C ATOM 375 C ASP A 28 7.331 0.046 -3.172 1.00 0.00 C ATOM 376 O ASP A 28 6.468 -0.528 -2.508 1.00 0.00 O ATOM 377 CB ASP A 28 7.067 2.109 -4.562 1.00 0.00 C ATOM 378 CG ASP A 28 8.459 2.645 -4.835 1.00 0.00 C ATOM 379 OD1 ASP A 28 9.433 1.888 -4.642 1.00 0.00 O ATOM 380 OD2 ASP A 28 8.574 3.821 -5.240 1.00 0.00 O ATOM 0 H ASP A 28 4.980 0.162 -4.311 1.00 0.00 H new ATOM 0 HA ASP A 28 7.770 0.203 -5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.379 2.494 -5.315 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.722 2.478 -3.596 1.00 0.00 H new ATOM 385 N ILE A 29 8.572 0.237 -2.736 1.00 0.00 N ATOM 386 CA ILE A 29 8.999 -0.227 -1.421 1.00 0.00 C ATOM 387 C ILE A 29 8.235 0.488 -0.312 1.00 0.00 C ATOM 388 O ILE A 29 8.234 1.718 -0.236 1.00 0.00 O ATOM 389 CB ILE A 29 10.509 -0.010 -1.211 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.308 -0.782 -2.263 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.915 -0.440 0.191 1.00 0.00 C ATOM 392 CD1 ILE A 29 10.919 -2.241 -2.367 1.00 0.00 C ATOM 0 H ILE A 29 9.299 0.709 -3.274 1.00 0.00 H new ATOM 0 HA ILE A 29 8.784 -1.295 -1.377 1.00 0.00 H new ATOM 0 HB ILE A 29 10.728 1.052 -1.323 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.169 -0.307 -3.234 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.369 -0.713 -2.024 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.985 -0.281 0.325 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.366 0.149 0.926 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.685 -1.497 0.328 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.526 -2.726 -3.132 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.085 -2.731 -1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.866 -2.318 -2.637 1.00 0.00 H new ATOM 404 N LEU A 30 7.587 -0.289 0.549 1.00 0.00 N ATOM 405 CA LEU A 30 6.820 0.269 1.657 1.00 0.00 C ATOM 406 C LEU A 30 7.696 0.438 2.894 1.00 0.00 C ATOM 407 O LEU A 30 7.977 -0.528 3.603 1.00 0.00 O ATOM 408 CB LEU A 30 5.627 -0.631 1.982 1.00 0.00 C ATOM 409 CG LEU A 30 5.844 -2.132 1.781 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.993 -2.929 2.758 1.00 0.00 C ATOM 411 CD2 LEU A 30 5.527 -2.529 0.347 1.00 0.00 C ATOM 0 H LEU A 30 7.578 -1.308 0.501 1.00 0.00 H new ATOM 0 HA LEU A 30 6.455 1.251 1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.342 -0.461 3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.784 -0.320 1.365 1.00 0.00 H new ATOM 0 HG LEU A 30 6.892 -2.358 1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.160 -3.995 2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.268 -2.665 3.779 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.940 -2.699 2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.687 -3.600 0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.487 -2.289 0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.179 -1.983 -0.334 1.00 0.00 H new ATOM 423 N GLN A 31 8.121 1.672 3.148 1.00 0.00 N ATOM 424 CA GLN A 31 8.963 1.967 4.301 1.00 0.00 C ATOM 425 C GLN A 31 8.588 1.087 5.489 1.00 0.00 C ATOM 426 O GLN A 31 9.375 0.246 5.925 1.00 0.00 O ATOM 427 CB GLN A 31 8.840 3.442 4.685 1.00 0.00 C ATOM 428 CG GLN A 31 9.633 4.374 3.783 1.00 0.00 C ATOM 429 CD GLN A 31 11.067 4.551 4.243 1.00 0.00 C ATOM 430 OE1 GLN A 31 11.967 3.842 3.793 1.00 0.00 O ATOM 431 NE2 GLN A 31 11.286 5.500 5.146 1.00 0.00 N ATOM 0 H GLN A 31 7.896 2.483 2.571 1.00 0.00 H new ATOM 0 HA GLN A 31 9.997 1.755 4.028 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.789 3.730 4.657 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.178 3.571 5.713 1.00 0.00 H new ATOM 0 HG2 GLN A 31 9.627 3.981 2.766 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.143 5.347 3.751 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.510 6.064 5.491 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.231 5.665 5.494 1.00 0.00 H new ATOM 440 N LYS A 32 7.382 1.286 6.009 1.00 0.00 N ATOM 441 CA LYS A 32 6.901 0.511 7.146 1.00 0.00 C ATOM 442 C LYS A 32 5.825 -0.481 6.712 1.00 0.00 C ATOM 443 O LYS A 32 4.700 -0.107 6.379 1.00 0.00 O ATOM 444 CB LYS A 32 6.345 1.442 8.226 1.00 0.00 C ATOM 445 CG LYS A 32 7.395 1.922 9.213 1.00 0.00 C ATOM 446 CD LYS A 32 6.769 2.342 10.532 1.00 0.00 C ATOM 447 CE LYS A 32 7.586 3.427 11.217 1.00 0.00 C ATOM 448 NZ LYS A 32 8.639 2.855 12.101 1.00 0.00 N ATOM 0 H LYS A 32 6.719 1.978 5.661 1.00 0.00 H new ATOM 0 HA LYS A 32 7.743 -0.048 7.555 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.886 2.307 7.747 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.556 0.923 8.771 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.120 1.127 9.390 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.941 2.762 8.785 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.756 2.704 10.356 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.688 1.476 11.189 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.051 4.062 10.463 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.924 4.063 11.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.173 3.627 12.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.194 2.269 12.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.286 2.269 11.536 1.00 0.00 H new ATOM 462 N PRO A 33 6.176 -1.775 6.717 1.00 0.00 N ATOM 463 CA PRO A 33 5.254 -2.847 6.329 1.00 0.00 C ATOM 464 C PRO A 33 4.135 -3.045 7.346 1.00 0.00 C ATOM 465 O PRO A 33 4.350 -3.609 8.419 1.00 0.00 O ATOM 466 CB PRO A 33 6.152 -4.085 6.274 1.00 0.00 C ATOM 467 CG PRO A 33 7.279 -3.777 7.199 1.00 0.00 C ATOM 468 CD PRO A 33 7.500 -2.293 7.102 1.00 0.00 C ATOM 0 HA PRO A 33 4.748 -2.629 5.389 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.614 -4.979 6.590 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.510 -4.270 5.261 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.037 -4.070 8.221 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.178 -4.325 6.915 1.00 0.00 H new ATOM 0 HD2 PRO A 33 7.835 -1.874 8.051 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.259 -2.048 6.359 1.00 0.00 H new ATOM 476 N VAL A 34 2.939 -2.578 7.001 1.00 0.00 N ATOM 477 CA VAL A 34 1.785 -2.706 7.883 1.00 0.00 C ATOM 478 C VAL A 34 0.872 -3.840 7.433 1.00 0.00 C ATOM 479 O VAL A 34 0.103 -3.694 6.482 1.00 0.00 O ATOM 480 CB VAL A 34 0.973 -1.398 7.938 1.00 0.00 C ATOM 481 CG1 VAL A 34 -0.246 -1.564 8.832 1.00 0.00 C ATOM 482 CG2 VAL A 34 1.846 -0.249 8.420 1.00 0.00 C ATOM 0 H VAL A 34 2.744 -2.108 6.117 1.00 0.00 H new ATOM 0 HA VAL A 34 2.170 -2.928 8.878 1.00 0.00 H new ATOM 0 HB VAL A 34 0.626 -1.163 6.932 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.807 -0.630 8.859 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.881 -2.358 8.438 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.075 -1.823 9.841 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.256 0.667 8.453 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.224 -0.473 9.417 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.684 -0.117 7.736 1.00 0.00 H new ATOM 492 N THR A 35 0.960 -4.974 8.122 1.00 0.00 N ATOM 493 CA THR A 35 0.142 -6.134 7.793 1.00 0.00 C ATOM 494 C THR A 35 -1.291 -5.953 8.281 1.00 0.00 C ATOM 495 O THR A 35 -1.527 -5.705 9.464 1.00 0.00 O ATOM 496 CB THR A 35 0.722 -7.422 8.407 1.00 0.00 C ATOM 497 OG1 THR A 35 2.119 -7.522 8.108 1.00 0.00 O ATOM 498 CG2 THR A 35 -0.004 -8.649 7.876 1.00 0.00 C ATOM 0 H THR A 35 1.590 -5.113 8.912 1.00 0.00 H new ATOM 0 HA THR A 35 0.144 -6.224 6.707 1.00 0.00 H new ATOM 0 HB THR A 35 0.585 -7.377 9.487 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.237 -7.692 7.150 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.423 -9.546 8.324 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.062 -8.584 8.131 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.106 -8.696 6.793 1.00 0.00 H new ATOM 506 N ILE A 36 -2.243 -6.079 7.363 1.00 0.00 N ATOM 507 CA ILE A 36 -3.653 -5.931 7.701 1.00 0.00 C ATOM 508 C ILE A 36 -4.294 -7.283 7.992 1.00 0.00 C ATOM 509 O ILE A 36 -3.791 -8.324 7.567 1.00 0.00 O ATOM 510 CB ILE A 36 -4.434 -5.238 6.568 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.730 -5.455 5.227 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.583 -3.752 6.860 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.461 -4.839 4.055 1.00 0.00 C ATOM 0 H ILE A 36 -2.064 -6.283 6.380 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.699 -5.310 8.596 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.429 -5.679 6.510 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.726 -5.034 5.281 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.618 -6.525 5.053 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.137 -3.276 6.051 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.123 -3.618 7.797 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.596 -3.296 6.941 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.905 -5.032 3.137 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.456 -5.277 3.976 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.550 -3.763 4.206 1.00 0.00 H new ATOM 525 N ASP A 37 -5.407 -7.261 8.716 1.00 0.00 N ATOM 526 CA ASP A 37 -6.120 -8.486 9.061 1.00 0.00 C ATOM 527 C ASP A 37 -6.423 -9.309 7.813 1.00 0.00 C ATOM 528 O ASP A 37 -6.733 -10.497 7.900 1.00 0.00 O ATOM 529 CB ASP A 37 -7.419 -8.155 9.797 1.00 0.00 C ATOM 530 CG ASP A 37 -8.304 -7.208 9.012 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.780 -6.509 8.120 1.00 0.00 O ATOM 532 OD2 ASP A 37 -9.521 -7.165 9.289 1.00 0.00 O ATOM 0 H ASP A 37 -5.836 -6.408 9.076 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.480 -9.077 9.717 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.965 -9.077 9.996 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.182 -7.710 10.763 1.00 0.00 H new ATOM 537 N CYS A 38 -6.331 -8.668 6.652 1.00 0.00 N ATOM 538 CA CYS A 38 -6.597 -9.339 5.385 1.00 0.00 C ATOM 539 C CYS A 38 -5.493 -10.339 5.057 1.00 0.00 C ATOM 540 O CYS A 38 -5.727 -11.340 4.381 1.00 0.00 O ATOM 541 CB CYS A 38 -6.722 -8.313 4.258 1.00 0.00 C ATOM 542 SG CYS A 38 -5.146 -7.914 3.437 1.00 0.00 S ATOM 0 H CYS A 38 -6.074 -7.685 6.563 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.538 -9.881 5.480 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.422 -8.691 3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.151 -7.396 4.662 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.384 -7.388 2.272 1.00 0.00 H new ATOM 547 N GLY A 39 -4.286 -10.061 5.543 1.00 0.00 N ATOM 548 CA GLY A 39 -3.163 -10.945 5.291 1.00 0.00 C ATOM 549 C GLY A 39 -2.036 -10.254 4.550 1.00 0.00 C ATOM 550 O GLY A 39 -0.877 -10.329 4.959 1.00 0.00 O ATOM 0 H GLY A 39 -4.067 -9.240 6.106 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.788 -11.330 6.239 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.503 -11.803 4.711 1.00 0.00 H new ATOM 554 N HIS A 40 -2.375 -9.581 3.455 1.00 0.00 N ATOM 555 CA HIS A 40 -1.381 -8.874 2.654 1.00 0.00 C ATOM 556 C HIS A 40 -0.869 -7.640 3.390 1.00 0.00 C ATOM 557 O HIS A 40 -1.365 -7.293 4.460 1.00 0.00 O ATOM 558 CB HIS A 40 -1.977 -8.469 1.306 1.00 0.00 C ATOM 559 CG HIS A 40 -2.840 -9.526 0.690 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.134 -9.294 0.273 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.587 -10.828 0.419 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.640 -10.407 -0.226 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.722 -11.353 -0.150 1.00 0.00 N ATOM 0 H HIS A 40 -3.329 -9.510 3.102 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.541 -9.547 2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.566 -7.561 1.437 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.167 -8.227 0.618 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.624 -8.402 0.340 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.665 -11.356 0.614 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.636 -10.524 -0.628 1.00 0.00 H new ATOM 571 N ASN A 41 0.129 -6.982 2.808 1.00 0.00 N ATOM 572 CA ASN A 41 0.709 -5.787 3.409 1.00 0.00 C ATOM 573 C ASN A 41 0.647 -4.607 2.443 1.00 0.00 C ATOM 574 O ASN A 41 0.451 -4.785 1.241 1.00 0.00 O ATOM 575 CB ASN A 41 2.160 -6.049 3.817 1.00 0.00 C ATOM 576 CG ASN A 41 2.301 -7.280 4.692 1.00 0.00 C ATOM 577 OD1 ASN A 41 1.440 -7.565 5.524 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.390 -8.017 4.506 1.00 0.00 N ATOM 0 H ASN A 41 0.552 -7.256 1.921 1.00 0.00 H new ATOM 0 HA ASN A 41 0.127 -5.539 4.297 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.770 -6.171 2.922 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.547 -5.181 4.351 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.539 -8.857 5.065 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.078 -7.743 3.805 1.00 0.00 H new ATOM 585 N PHE A 42 0.816 -3.402 2.978 1.00 0.00 N ATOM 586 CA PHE A 42 0.779 -2.193 2.164 1.00 0.00 C ATOM 587 C PHE A 42 1.706 -1.124 2.735 1.00 0.00 C ATOM 588 O PHE A 42 2.301 -1.305 3.799 1.00 0.00 O ATOM 589 CB PHE A 42 -0.650 -1.652 2.081 1.00 0.00 C ATOM 590 CG PHE A 42 -1.589 -2.553 1.330 1.00 0.00 C ATOM 591 CD1 PHE A 42 -1.977 -3.771 1.864 1.00 0.00 C ATOM 592 CD2 PHE A 42 -2.084 -2.181 0.090 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.840 -4.602 1.175 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.947 -3.008 -0.603 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.327 -4.219 -0.060 1.00 0.00 C ATOM 0 H PHE A 42 0.980 -3.237 3.971 1.00 0.00 H new ATOM 0 HA PHE A 42 1.122 -2.450 1.162 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.033 -1.502 3.091 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.633 -0.675 1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.601 -4.075 2.830 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.792 -1.234 -0.339 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.133 -5.550 1.602 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.324 -2.707 -1.569 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.003 -4.866 -0.599 1.00 0.00 H new ATOM 605 N CYS A 43 1.826 -0.010 2.021 1.00 0.00 N ATOM 606 CA CYS A 43 2.681 1.089 2.455 1.00 0.00 C ATOM 607 C CYS A 43 1.866 2.163 3.170 1.00 0.00 C ATOM 608 O CYS A 43 0.781 2.535 2.722 1.00 0.00 O ATOM 609 CB CYS A 43 3.409 1.699 1.256 1.00 0.00 C ATOM 610 SG CYS A 43 2.518 3.080 0.469 1.00 0.00 S ATOM 0 H CYS A 43 1.342 0.156 1.139 1.00 0.00 H new ATOM 0 HA CYS A 43 3.416 0.691 3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.389 2.050 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.579 0.920 0.513 1.00 0.00 H new ATOM 0 HG CYS A 43 2.638 2.994 -0.823 1.00 0.00 H new ATOM 615 N LEU A 44 2.397 2.656 4.283 1.00 0.00 N ATOM 616 CA LEU A 44 1.720 3.688 5.061 1.00 0.00 C ATOM 617 C LEU A 44 1.223 4.813 4.159 1.00 0.00 C ATOM 618 O LEU A 44 0.073 5.240 4.257 1.00 0.00 O ATOM 619 CB LEU A 44 2.663 4.252 6.126 1.00 0.00 C ATOM 620 CG LEU A 44 1.996 4.823 7.378 1.00 0.00 C ATOM 621 CD1 LEU A 44 2.984 4.874 8.533 1.00 0.00 C ATOM 622 CD2 LEU A 44 1.430 6.207 7.097 1.00 0.00 C ATOM 0 H LEU A 44 3.294 2.358 4.667 1.00 0.00 H new ATOM 0 HA LEU A 44 0.859 3.233 5.550 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.348 3.461 6.432 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.266 5.037 5.670 1.00 0.00 H new ATOM 0 HG LEU A 44 1.173 4.166 7.659 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.492 5.283 9.415 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.341 3.868 8.751 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.828 5.508 8.262 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.959 6.598 7.999 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.236 6.874 6.790 1.00 0.00 H new ATOM 0 HD23 LEU A 44 0.689 6.142 6.300 1.00 0.00 H new ATOM 634 N LYS A 45 2.097 5.287 3.277 1.00 0.00 N ATOM 635 CA LYS A 45 1.748 6.359 2.353 1.00 0.00 C ATOM 636 C LYS A 45 0.434 6.057 1.640 1.00 0.00 C ATOM 637 O LYS A 45 -0.290 6.968 1.237 1.00 0.00 O ATOM 638 CB LYS A 45 2.864 6.559 1.326 1.00 0.00 C ATOM 639 CG LYS A 45 4.087 7.264 1.885 1.00 0.00 C ATOM 640 CD LYS A 45 5.192 7.373 0.847 1.00 0.00 C ATOM 641 CE LYS A 45 5.007 8.597 -0.036 1.00 0.00 C ATOM 642 NZ LYS A 45 6.004 8.638 -1.142 1.00 0.00 N ATOM 0 H LYS A 45 3.053 4.945 3.183 1.00 0.00 H new ATOM 0 HA LYS A 45 1.625 7.276 2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.163 5.587 0.933 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.475 7.136 0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.809 8.261 2.227 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.456 6.720 2.754 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.159 7.427 1.347 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.202 6.475 0.229 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.000 8.595 -0.454 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.099 9.499 0.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.845 9.487 -1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.964 8.666 -0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.900 7.790 -1.735 1.00 0.00 H new ATOM 656 N CYS A 46 0.130 4.772 1.489 1.00 0.00 N ATOM 657 CA CYS A 46 -1.097 4.348 0.826 1.00 0.00 C ATOM 658 C CYS A 46 -2.205 4.092 1.844 1.00 0.00 C ATOM 659 O CYS A 46 -3.281 4.686 1.767 1.00 0.00 O ATOM 660 CB CYS A 46 -0.846 3.085 0.001 1.00 0.00 C ATOM 661 SG CYS A 46 -0.356 3.408 -1.723 1.00 0.00 S ATOM 0 H CYS A 46 0.718 4.006 1.817 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.417 5.150 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.066 2.497 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.751 2.477 0.002 1.00 0.00 H new ATOM 0 HG CYS A 46 0.848 2.959 -1.923 1.00 0.00 H new ATOM 666 N ILE A 47 -1.933 3.206 2.796 1.00 0.00 N ATOM 667 CA ILE A 47 -2.906 2.873 3.829 1.00 0.00 C ATOM 668 C ILE A 47 -3.539 4.131 4.414 1.00 0.00 C ATOM 669 O ILE A 47 -4.658 4.096 4.927 1.00 0.00 O ATOM 670 CB ILE A 47 -2.261 2.060 4.967 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.650 0.769 4.418 1.00 0.00 C ATOM 672 CG2 ILE A 47 -3.290 1.749 6.044 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.771 0.046 5.414 1.00 0.00 C ATOM 0 H ILE A 47 -1.047 2.706 2.873 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.678 2.269 3.353 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.465 2.655 5.413 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.452 0.102 4.103 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.063 1.003 3.530 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.819 1.174 6.842 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.683 2.680 6.451 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.106 1.169 5.611 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.372 -0.860 4.957 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.052 0.695 5.711 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.359 -0.220 6.293 1.00 0.00 H new ATOM 685 N THR A 48 -2.817 5.244 4.331 1.00 0.00 N ATOM 686 CA THR A 48 -3.308 6.514 4.851 1.00 0.00 C ATOM 687 C THR A 48 -4.402 7.087 3.958 1.00 0.00 C ATOM 688 O THR A 48 -5.431 7.556 4.445 1.00 0.00 O ATOM 689 CB THR A 48 -2.171 7.546 4.978 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.693 8.794 5.449 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.477 7.754 3.640 1.00 0.00 C ATOM 0 H THR A 48 -1.890 5.292 3.908 1.00 0.00 H new ATOM 0 HA THR A 48 -3.719 6.313 5.841 1.00 0.00 H new ATOM 0 HB THR A 48 -1.442 7.164 5.692 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.964 9.444 5.529 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.678 8.487 3.754 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.056 6.809 3.298 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.199 8.116 2.908 1.00 0.00 H new ATOM 862 N CYS A 60 -9.106 -3.778 0.880 1.00 0.00 N ATOM 863 CA CYS A 60 -7.942 -4.301 0.174 1.00 0.00 C ATOM 864 C CYS A 60 -8.302 -4.687 -1.257 1.00 0.00 C ATOM 865 O CYS A 60 -9.303 -5.356 -1.513 1.00 0.00 O ATOM 866 CB CYS A 60 -7.373 -5.513 0.914 1.00 0.00 C ATOM 867 SG CYS A 60 -6.033 -6.366 0.022 1.00 0.00 S ATOM 0 HA CYS A 60 -7.186 -3.517 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.000 -5.190 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.179 -6.222 1.102 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.893 -5.822 0.329 1.00 0.00 H new ATOM 872 N PRO A 61 -7.466 -4.256 -2.214 1.00 0.00 N ATOM 873 CA PRO A 61 -7.674 -4.546 -3.636 1.00 0.00 C ATOM 874 C PRO A 61 -7.451 -6.017 -3.967 1.00 0.00 C ATOM 875 O PRO A 61 -8.122 -6.578 -4.835 1.00 0.00 O ATOM 876 CB PRO A 61 -6.625 -3.676 -4.332 1.00 0.00 C ATOM 877 CG PRO A 61 -5.555 -3.483 -3.313 1.00 0.00 C ATOM 878 CD PRO A 61 -6.253 -3.454 -1.981 1.00 0.00 C ATOM 0 HA PRO A 61 -8.697 -4.337 -3.949 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.237 -4.164 -5.226 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.048 -2.722 -4.647 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.826 -4.292 -3.354 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.011 -2.555 -3.489 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.633 -3.882 -1.193 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.497 -2.436 -1.677 1.00 0.00 H new ATOM 886 N LEU A 62 -6.506 -6.639 -3.270 1.00 0.00 N ATOM 887 CA LEU A 62 -6.194 -8.047 -3.490 1.00 0.00 C ATOM 888 C LEU A 62 -7.331 -8.939 -3.000 1.00 0.00 C ATOM 889 O LEU A 62 -7.712 -9.900 -3.669 1.00 0.00 O ATOM 890 CB LEU A 62 -4.894 -8.419 -2.775 1.00 0.00 C ATOM 891 CG LEU A 62 -3.699 -7.501 -3.033 1.00 0.00 C ATOM 892 CD1 LEU A 62 -2.521 -7.899 -2.158 1.00 0.00 C ATOM 893 CD2 LEU A 62 -3.309 -7.534 -4.504 1.00 0.00 C ATOM 0 H LEU A 62 -5.943 -6.190 -2.548 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.070 -8.204 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.086 -8.439 -1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.618 -9.432 -3.069 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.987 -6.481 -2.777 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.680 -7.234 -2.356 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.805 -7.822 -1.108 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.232 -8.926 -2.382 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.457 -6.875 -4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.041 -8.552 -4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -4.150 -7.199 -5.111 1.00 0.00 H new ATOM 905 N CYS A 63 -7.870 -8.612 -1.830 1.00 0.00 N ATOM 906 CA CYS A 63 -8.964 -9.382 -1.251 1.00 0.00 C ATOM 907 C CYS A 63 -10.301 -8.974 -1.865 1.00 0.00 C ATOM 908 O CYS A 63 -10.385 -7.986 -2.594 1.00 0.00 O ATOM 909 CB CYS A 63 -9.006 -9.186 0.266 1.00 0.00 C ATOM 910 SG CYS A 63 -7.505 -9.748 1.130 1.00 0.00 S ATOM 0 H CYS A 63 -7.567 -7.819 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.790 -10.435 -1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -9.162 -8.129 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.866 -9.723 0.667 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.569 -8.856 0.998 1.00 0.00 H new