USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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 15 CYS SG : rot 148:sc= -2.21 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -5.47! C(o=-12!,f=-13!) USER MOD Set 1.3: A 34 CYS SG : rot 80:sc= -0.178 USER MOD Set 1.4: A 37 CYS SG : rot -39:sc= -3.66! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 32 MET CE :methyl 142:sc= -0.168 (180deg=-1.28) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.638 -11.440 -2.938 1.00 0.00 N ATOM 199 CA CYS A 15 -5.053 -12.325 -3.937 1.00 0.00 C ATOM 200 C CYS A 15 -6.135 -13.036 -4.752 1.00 0.00 C ATOM 201 O CYS A 15 -7.086 -13.578 -4.190 1.00 0.00 O ATOM 202 CB CYS A 15 -4.162 -13.362 -3.259 1.00 0.00 C ATOM 203 SG CYS A 15 -3.121 -14.298 -4.400 1.00 0.00 S ATOM 0 HA CYS A 15 -4.457 -11.715 -4.615 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.525 -12.858 -2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.791 -14.058 -2.703 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.007 -14.616 -3.810 1.00 0.00 H new ATOM 209 N PRO A 16 -5.998 -13.051 -6.090 1.00 0.00 N ATOM 210 CA PRO A 16 -6.964 -13.715 -6.969 1.00 0.00 C ATOM 211 C PRO A 16 -6.913 -15.230 -6.813 1.00 0.00 C ATOM 212 O PRO A 16 -7.899 -15.926 -7.056 1.00 0.00 O ATOM 213 CB PRO A 16 -6.507 -13.303 -8.371 1.00 0.00 C ATOM 214 CG PRO A 16 -5.051 -13.037 -8.221 1.00 0.00 C ATOM 215 CD PRO A 16 -4.887 -12.445 -6.850 1.00 0.00 C ATOM 0 HA PRO A 16 -7.993 -13.433 -6.747 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.694 -14.093 -9.098 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.039 -12.417 -8.718 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.472 -13.955 -8.323 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.697 -12.350 -8.989 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.919 -12.694 -6.416 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.957 -11.357 -6.869 1.00 0.00 H new ATOM 223 N ASN A 17 -5.751 -15.728 -6.401 1.00 0.00 N ATOM 224 CA ASN A 17 -5.556 -17.155 -6.201 1.00 0.00 C ATOM 225 C ASN A 17 -5.678 -17.515 -4.724 1.00 0.00 C ATOM 226 O ASN A 17 -5.854 -18.680 -4.369 1.00 0.00 O ATOM 227 CB ASN A 17 -4.184 -17.581 -6.735 1.00 0.00 C ATOM 228 CG ASN A 17 -4.285 -18.527 -7.917 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.859 -19.612 -7.813 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.723 -18.120 -9.049 1.00 0.00 N ATOM 0 H ASN A 17 -4.929 -15.159 -6.199 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.332 -17.688 -6.751 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.622 -16.695 -7.031 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.621 -18.063 -5.936 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.757 -18.714 -9.877 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.258 -17.213 -9.090 1.00 0.00 H new ATOM 237 N HIS A 18 -5.581 -16.504 -3.864 1.00 0.00 N ATOM 238 CA HIS A 18 -5.676 -16.715 -2.428 1.00 0.00 C ATOM 239 C HIS A 18 -6.640 -15.724 -1.788 1.00 0.00 C ATOM 240 O HIS A 18 -6.223 -14.692 -1.263 1.00 0.00 O ATOM 241 CB HIS A 18 -4.304 -16.572 -1.783 1.00 0.00 C ATOM 242 CG HIS A 18 -3.339 -17.639 -2.172 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.143 -17.380 -2.803 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.386 -18.975 -1.988 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.492 -18.514 -2.992 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.227 -19.499 -2.507 1.00 0.00 N ATOM 0 H HIS A 18 -5.437 -15.533 -4.140 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.054 -17.724 -2.265 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.886 -15.602 -2.053 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.420 -16.579 -0.699 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.811 -16.456 -3.081 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.186 -19.529 -1.520 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.525 -18.618 -3.462 1.00 0.00 H new ATOM 255 N PRO A 19 -7.945 -16.028 -1.802 1.00 0.00 N ATOM 256 CA PRO A 19 -8.948 -15.154 -1.201 1.00 0.00 C ATOM 257 C PRO A 19 -8.696 -14.955 0.287 1.00 0.00 C ATOM 258 O PRO A 19 -8.781 -13.838 0.800 1.00 0.00 O ATOM 259 CB PRO A 19 -10.271 -15.898 -1.430 1.00 0.00 C ATOM 260 CG PRO A 19 -9.884 -17.309 -1.718 1.00 0.00 C ATOM 261 CD PRO A 19 -8.539 -17.243 -2.381 1.00 0.00 C ATOM 0 HA PRO A 19 -8.938 -14.155 -1.638 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.913 -15.838 -0.551 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.827 -15.465 -2.262 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.838 -17.896 -0.801 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.616 -17.789 -2.367 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.939 -18.127 -2.166 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.626 -17.173 -3.465 1.00 0.00 H new ATOM 269 N ASP A 20 -8.400 -16.051 0.980 1.00 0.00 N ATOM 270 CA ASP A 20 -8.152 -16.015 2.415 1.00 0.00 C ATOM 271 C ASP A 20 -6.789 -15.405 2.762 1.00 0.00 C ATOM 272 O ASP A 20 -6.538 -15.085 3.924 1.00 0.00 O ATOM 273 CB ASP A 20 -8.249 -17.426 2.998 1.00 0.00 C ATOM 274 CG ASP A 20 -9.228 -17.510 4.153 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.044 -16.770 5.142 1.00 0.00 O ATOM 276 OD2 ASP A 20 -10.179 -18.315 4.069 1.00 0.00 O ATOM 0 H ASP A 20 -8.326 -16.980 0.566 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.916 -15.375 2.855 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.556 -18.119 2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.263 -17.744 3.337 1.00 0.00 H new ATOM 281 N ALA A 21 -5.913 -15.234 1.771 1.00 0.00 N ATOM 282 CA ALA A 21 -4.599 -14.649 2.039 1.00 0.00 C ATOM 283 C ALA A 21 -4.534 -13.186 1.619 1.00 0.00 C ATOM 284 O ALA A 21 -4.367 -12.871 0.441 1.00 0.00 O ATOM 285 CB ALA A 21 -3.490 -15.430 1.354 1.00 0.00 C ATOM 0 H ALA A 21 -6.083 -15.486 0.797 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.450 -14.704 3.117 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.529 -14.967 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.490 -16.457 1.718 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.655 -15.427 0.277 1.00 0.00 H new ATOM 291 N ILE A 22 -4.626 -12.305 2.603 1.00 0.00 N ATOM 292 CA ILE A 22 -4.536 -10.875 2.347 1.00 0.00 C ATOM 293 C ILE A 22 -3.079 -10.521 2.092 1.00 0.00 C ATOM 294 O ILE A 22 -2.217 -10.829 2.915 1.00 0.00 O ATOM 295 CB ILE A 22 -5.064 -10.037 3.530 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.290 -10.704 4.157 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.400 -8.628 3.067 1.00 0.00 C ATOM 298 CD1 ILE A 22 -5.971 -11.485 5.412 1.00 0.00 C ATOM 0 H ILE A 22 -4.762 -12.553 3.583 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.155 -10.644 1.480 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.284 -9.977 4.289 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.030 -9.939 4.392 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.744 -11.374 3.426 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.772 -8.047 3.911 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.504 -8.154 2.666 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.165 -8.672 2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.884 -11.932 5.805 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.254 -12.272 5.178 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.545 -10.815 6.159 1.00 0.00 H new ATOM 310 N LEU A 23 -2.785 -9.889 0.960 1.00 0.00 N ATOM 311 CA LEU A 23 -1.414 -9.534 0.647 1.00 0.00 C ATOM 312 C LEU A 23 -0.909 -8.467 1.603 1.00 0.00 C ATOM 313 O LEU A 23 -1.663 -7.627 2.077 1.00 0.00 O ATOM 314 CB LEU A 23 -1.309 -9.053 -0.803 1.00 0.00 C ATOM 315 CG LEU A 23 -1.205 -10.174 -1.843 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.569 -10.515 -2.422 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.230 -9.803 -2.952 1.00 0.00 C ATOM 0 H LEU A 23 -3.471 -9.617 0.256 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.789 -10.420 0.764 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.182 -8.442 -1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.435 -8.408 -0.895 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.822 -11.059 -1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.463 -11.313 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.232 -10.844 -1.622 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.991 -9.633 -2.903 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.176 -10.616 -3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.573 -8.896 -3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.758 -9.631 -2.525 1.00 0.00 H new ATOM 329 N VAL A 24 0.367 -8.495 1.906 1.00 0.00 N ATOM 330 CA VAL A 24 0.912 -7.517 2.815 1.00 0.00 C ATOM 331 C VAL A 24 1.507 -6.346 2.061 1.00 0.00 C ATOM 332 O VAL A 24 2.024 -6.491 0.958 1.00 0.00 O ATOM 333 CB VAL A 24 1.928 -8.146 3.766 1.00 0.00 C ATOM 334 CG1 VAL A 24 2.455 -7.121 4.761 1.00 0.00 C ATOM 335 CG2 VAL A 24 1.259 -9.305 4.478 1.00 0.00 C ATOM 0 H VAL A 24 1.037 -9.173 1.543 1.00 0.00 H new ATOM 0 HA VAL A 24 0.092 -7.135 3.424 1.00 0.00 H new ATOM 0 HB VAL A 24 2.787 -8.508 3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.176 -7.596 5.426 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.940 -6.307 4.222 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.627 -6.725 5.348 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.968 -9.769 5.163 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.399 -8.940 5.039 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.928 -10.041 3.745 1.00 0.00 H new ATOM 345 N GLU A 25 1.398 -5.186 2.672 1.00 0.00 N ATOM 346 CA GLU A 25 1.879 -3.971 2.090 1.00 0.00 C ATOM 347 C GLU A 25 3.385 -3.946 2.101 1.00 0.00 C ATOM 348 O GLU A 25 4.027 -4.061 3.145 1.00 0.00 O ATOM 349 CB GLU A 25 1.322 -2.758 2.835 1.00 0.00 C ATOM 350 CG GLU A 25 -0.026 -2.288 2.316 1.00 0.00 C ATOM 351 CD GLU A 25 0.097 -1.408 1.087 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.075 -0.635 1.007 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.785 -1.491 0.206 1.00 0.00 O ATOM 0 H GLU A 25 0.970 -5.068 3.590 1.00 0.00 H new ATOM 0 HA GLU A 25 1.536 -3.926 1.056 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.228 -3.004 3.893 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.036 -1.938 2.761 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.642 -3.155 2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.542 -1.737 3.102 1.00 0.00 H new ATOM 446 N MET A 32 2.611 -5.468 -2.809 1.00 0.00 N ATOM 447 CA MET A 32 1.805 -6.317 -1.939 1.00 0.00 C ATOM 448 C MET A 32 2.191 -7.788 -2.076 1.00 0.00 C ATOM 449 O MET A 32 2.077 -8.376 -3.140 1.00 0.00 O ATOM 450 CB MET A 32 0.346 -6.138 -2.292 1.00 0.00 C ATOM 451 CG MET A 32 -0.239 -4.824 -1.803 1.00 0.00 C ATOM 452 SD MET A 32 -1.628 -4.264 -2.804 1.00 0.00 S ATOM 453 CE MET A 32 -1.323 -2.500 -2.841 1.00 0.00 C ATOM 0 HA MET A 32 1.985 -6.022 -0.905 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.232 -6.197 -3.374 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.226 -6.962 -1.866 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.565 -4.939 -0.769 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.539 -4.060 -1.809 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.574 -2.108 -3.826 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.938 -2.009 -2.087 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.271 -2.308 -2.632 1.00 0.00 H new ATOM 463 N ILE A 33 2.694 -8.358 -0.996 1.00 0.00 N ATOM 464 CA ILE A 33 3.156 -9.737 -0.982 1.00 0.00 C ATOM 465 C ILE A 33 2.100 -10.688 -0.406 1.00 0.00 C ATOM 466 O ILE A 33 1.670 -10.527 0.733 1.00 0.00 O ATOM 467 CB ILE A 33 4.451 -9.788 -0.137 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.335 -10.969 -0.510 1.00 0.00 C ATOM 469 CG2 ILE A 33 4.120 -9.814 1.339 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.659 -12.295 -0.312 1.00 0.00 C ATOM 0 H ILE A 33 2.794 -7.878 -0.102 1.00 0.00 H new ATOM 0 HA ILE A 33 3.346 -10.067 -2.003 1.00 0.00 H new ATOM 0 HB ILE A 33 5.017 -8.882 -0.357 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.637 -10.874 -1.553 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.245 -10.938 0.090 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.043 -9.850 1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.561 -8.916 1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.518 -10.695 1.561 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.341 -13.097 -0.595 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.381 -12.409 0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.764 -12.343 -0.932 1.00 0.00 H new ATOM 482 N CYS A 34 1.710 -11.701 -1.176 1.00 0.00 N ATOM 483 CA CYS A 34 0.739 -12.672 -0.686 1.00 0.00 C ATOM 484 C CYS A 34 1.476 -13.792 0.029 1.00 0.00 C ATOM 485 O CYS A 34 2.024 -14.668 -0.623 1.00 0.00 O ATOM 486 CB CYS A 34 -0.083 -13.262 -1.830 1.00 0.00 C ATOM 487 SG CYS A 34 -1.337 -14.452 -1.299 1.00 0.00 S ATOM 0 H CYS A 34 2.045 -11.869 -2.125 1.00 0.00 H new ATOM 0 HA CYS A 34 0.058 -12.164 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.572 -12.450 -2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.591 -13.750 -2.534 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.379 -13.815 -0.854 1.00 0.00 H new ATOM 493 N PRO A 35 1.487 -13.794 1.374 1.00 0.00 N ATOM 494 CA PRO A 35 2.178 -14.812 2.175 1.00 0.00 C ATOM 495 C PRO A 35 2.028 -16.231 1.636 1.00 0.00 C ATOM 496 O PRO A 35 2.799 -17.122 1.994 1.00 0.00 O ATOM 497 CB PRO A 35 1.522 -14.695 3.564 1.00 0.00 C ATOM 498 CG PRO A 35 0.458 -13.649 3.435 1.00 0.00 C ATOM 499 CD PRO A 35 0.809 -12.822 2.232 1.00 0.00 C ATOM 0 HA PRO A 35 3.254 -14.638 2.172 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.095 -15.649 3.875 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.256 -14.413 4.319 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.523 -14.108 3.316 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.414 -13.030 4.331 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.077 -12.404 1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.457 -11.984 2.489 1.00 0.00 H new ATOM 507 N GLU A 36 1.016 -16.446 0.817 1.00 0.00 N ATOM 508 CA GLU A 36 0.737 -17.764 0.272 1.00 0.00 C ATOM 509 C GLU A 36 1.525 -18.020 -1.003 1.00 0.00 C ATOM 510 O GLU A 36 2.425 -18.856 -1.026 1.00 0.00 O ATOM 511 CB GLU A 36 -0.759 -17.896 0.005 1.00 0.00 C ATOM 512 CG GLU A 36 -1.562 -18.324 1.224 1.00 0.00 C ATOM 513 CD GLU A 36 -1.345 -19.779 1.586 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.895 -20.548 0.710 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.624 -20.151 2.745 1.00 0.00 O ATOM 0 H GLU A 36 0.368 -15.720 0.512 1.00 0.00 H new ATOM 0 HA GLU A 36 1.047 -18.511 1.003 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.141 -16.940 -0.353 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.914 -18.621 -0.794 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.287 -17.698 2.073 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.622 -18.156 1.033 1.00 0.00 H new ATOM 522 N CYS A 37 1.230 -17.265 -2.050 1.00 0.00 N ATOM 523 CA CYS A 37 1.964 -17.408 -3.303 1.00 0.00 C ATOM 524 C CYS A 37 3.138 -16.465 -3.256 1.00 0.00 C ATOM 525 O CYS A 37 4.121 -16.620 -3.975 1.00 0.00 O ATOM 526 CB CYS A 37 1.091 -17.092 -4.523 1.00 0.00 C ATOM 527 SG CYS A 37 0.160 -15.550 -4.401 1.00 0.00 S ATOM 0 H CYS A 37 0.498 -16.555 -2.061 1.00 0.00 H new ATOM 0 HA CYS A 37 2.290 -18.443 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.727 -17.048 -5.407 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.390 -17.913 -4.675 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.286 -15.407 -3.188 1.00 0.00 H new ATOM 533 N GLY A 38 2.998 -15.485 -2.380 1.00 0.00 N ATOM 534 CA GLY A 38 4.002 -14.486 -2.175 1.00 0.00 C ATOM 535 C GLY A 38 4.137 -13.557 -3.352 1.00 0.00 C ATOM 536 O GLY A 38 5.215 -13.029 -3.627 1.00 0.00 O ATOM 0 H GLY A 38 2.173 -15.370 -1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.758 -13.907 -1.285 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.960 -14.971 -1.987 1.00 0.00 H new ATOM 540 N LEU A 39 3.026 -13.359 -4.046 1.00 0.00 N ATOM 541 CA LEU A 39 2.991 -12.491 -5.207 1.00 0.00 C ATOM 542 C LEU A 39 3.115 -11.039 -4.787 1.00 0.00 C ATOM 543 O LEU A 39 2.629 -10.654 -3.727 1.00 0.00 O ATOM 544 CB LEU A 39 1.686 -12.696 -5.990 1.00 0.00 C ATOM 545 CG LEU A 39 0.533 -11.742 -5.624 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.149 -10.885 -6.819 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.671 -12.516 -5.117 1.00 0.00 C ATOM 0 H LEU A 39 2.131 -13.793 -3.820 1.00 0.00 H new ATOM 0 HA LEU A 39 3.833 -12.746 -5.850 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.900 -12.587 -7.053 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.348 -13.721 -5.836 1.00 0.00 H new ATOM 0 HG LEU A 39 0.878 -11.087 -4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.667 -10.218 -6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.009 -10.295 -7.135 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.171 -11.527 -7.639 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.471 -11.820 -4.865 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.016 -13.201 -5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.391 -13.084 -4.229 1.00 0.00 H new ATOM 559 N VAL A 40 3.762 -10.253 -5.630 1.00 0.00 N ATOM 560 CA VAL A 40 3.953 -8.840 -5.375 1.00 0.00 C ATOM 561 C VAL A 40 3.039 -8.034 -6.280 1.00 0.00 C ATOM 562 O VAL A 40 3.142 -8.116 -7.504 1.00 0.00 O ATOM 563 CB VAL A 40 5.413 -8.424 -5.609 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.636 -6.981 -5.187 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.349 -9.361 -4.858 1.00 0.00 C ATOM 0 H VAL A 40 4.168 -10.577 -6.508 1.00 0.00 H new ATOM 0 HA VAL A 40 3.709 -8.644 -4.331 1.00 0.00 H new ATOM 0 HB VAL A 40 5.631 -8.497 -6.674 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.677 -6.708 -5.361 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.987 -6.327 -5.769 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.405 -6.872 -4.127 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.382 -9.058 -5.030 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.130 -9.316 -3.791 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.206 -10.381 -5.215 1.00 0.00 H new ATOM 575 N VAL A 41 2.144 -7.256 -5.687 1.00 0.00 N ATOM 576 CA VAL A 41 1.223 -6.446 -6.468 1.00 0.00 C ATOM 577 C VAL A 41 1.291 -4.987 -6.042 1.00 0.00 C ATOM 578 O VAL A 41 1.255 -4.679 -4.852 1.00 0.00 O ATOM 579 CB VAL A 41 -0.250 -6.893 -6.334 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.875 -7.103 -7.705 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.396 -8.140 -5.480 1.00 0.00 C ATOM 0 H VAL A 41 2.037 -7.169 -4.676 1.00 0.00 H new ATOM 0 HA VAL A 41 1.538 -6.575 -7.503 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.784 -6.091 -5.825 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.912 -7.417 -7.588 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.840 -6.170 -8.268 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.321 -7.872 -8.243 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.449 -8.415 -5.415 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.166 -8.958 -5.931 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.010 -7.943 -4.480 1.00 0.00 H new