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 -135:sc= -1.9 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.64! C(o=-15!,f=-19!) USER MOD Set 1.3: A 34 CYS SG : rot 168:sc= -2.71 USER MOD Set 1.4: A 37 CYS SG : rot -32:sc= -4.18! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl -179:sc= 0 (180deg=-0.00146) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.676 -11.764 -2.729 1.00 0.00 N ATOM 199 CA CYS A 15 -5.044 -12.501 -3.818 1.00 0.00 C ATOM 200 C CYS A 15 -6.094 -13.150 -4.718 1.00 0.00 C ATOM 201 O CYS A 15 -7.067 -13.722 -4.230 1.00 0.00 O ATOM 202 CB CYS A 15 -4.121 -13.578 -3.246 1.00 0.00 C ATOM 203 SG CYS A 15 -3.128 -14.447 -4.481 1.00 0.00 S ATOM 0 HA CYS A 15 -4.462 -11.799 -4.416 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.452 -13.117 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.725 -14.307 -2.706 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.160 -15.725 -4.243 1.00 0.00 H new ATOM 209 N PRO A 16 -5.911 -13.079 -6.049 1.00 0.00 N ATOM 210 CA PRO A 16 -6.853 -13.673 -7.003 1.00 0.00 C ATOM 211 C PRO A 16 -6.944 -15.190 -6.855 1.00 0.00 C ATOM 212 O PRO A 16 -7.925 -15.804 -7.272 1.00 0.00 O ATOM 213 CB PRO A 16 -6.268 -13.305 -8.372 1.00 0.00 C ATOM 214 CG PRO A 16 -4.831 -13.015 -8.109 1.00 0.00 C ATOM 215 CD PRO A 16 -4.780 -12.425 -6.730 1.00 0.00 C ATOM 0 HA PRO A 16 -7.868 -13.306 -6.850 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.382 -14.123 -9.083 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.774 -12.439 -8.798 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.231 -13.923 -8.168 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.431 -12.320 -8.847 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.833 -12.638 -6.235 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.893 -11.341 -6.750 1.00 0.00 H new ATOM 223 N ASN A 17 -5.915 -15.789 -6.260 1.00 0.00 N ATOM 224 CA ASN A 17 -5.882 -17.233 -6.058 1.00 0.00 C ATOM 225 C ASN A 17 -5.859 -17.587 -4.571 1.00 0.00 C ATOM 226 O ASN A 17 -6.018 -18.751 -4.203 1.00 0.00 O ATOM 227 CB ASN A 17 -4.660 -17.835 -6.757 1.00 0.00 C ATOM 228 CG ASN A 17 -5.033 -18.628 -7.993 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.715 -19.650 -7.907 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.588 -18.160 -9.152 1.00 0.00 N ATOM 0 H ASN A 17 -5.094 -15.296 -5.910 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.790 -17.653 -6.492 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.974 -17.035 -7.035 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.129 -18.483 -6.060 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.808 -18.651 -10.019 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.026 -17.309 -9.176 1.00 0.00 H new ATOM 237 N HIS A 18 -5.675 -16.581 -3.718 1.00 0.00 N ATOM 238 CA HIS A 18 -5.652 -16.805 -2.278 1.00 0.00 C ATOM 239 C HIS A 18 -6.581 -15.825 -1.565 1.00 0.00 C ATOM 240 O HIS A 18 -6.160 -14.745 -1.152 1.00 0.00 O ATOM 241 CB HIS A 18 -4.237 -16.661 -1.718 1.00 0.00 C ATOM 242 CG HIS A 18 -3.276 -17.723 -2.157 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.092 -17.436 -2.801 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.297 -19.068 -1.998 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.422 -18.553 -3.015 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.134 -19.560 -2.541 1.00 0.00 N ATOM 0 H HIS A 18 -5.541 -15.610 -3.999 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.997 -17.824 -2.101 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.842 -15.689 -2.013 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.290 -16.666 -0.629 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.781 -16.503 -3.071 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.081 -19.646 -1.532 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.458 -18.630 -3.495 1.00 0.00 H new ATOM 255 N PRO A 19 -7.864 -16.190 -1.403 1.00 0.00 N ATOM 256 CA PRO A 19 -8.845 -15.332 -0.732 1.00 0.00 C ATOM 257 C PRO A 19 -8.446 -15.031 0.708 1.00 0.00 C ATOM 258 O PRO A 19 -8.703 -13.942 1.221 1.00 0.00 O ATOM 259 CB PRO A 19 -10.142 -16.150 -0.774 1.00 0.00 C ATOM 260 CG PRO A 19 -9.713 -17.554 -1.036 1.00 0.00 C ATOM 261 CD PRO A 19 -8.457 -17.459 -1.852 1.00 0.00 C ATOM 0 HA PRO A 19 -8.935 -14.360 -1.217 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.686 -16.074 0.168 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.809 -15.790 -1.557 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.532 -18.087 -0.103 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.486 -18.104 -1.573 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.792 -18.303 -1.668 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.670 -17.449 -2.921 1.00 0.00 H new ATOM 269 N ASP A 20 -7.819 -16.007 1.357 1.00 0.00 N ATOM 270 CA ASP A 20 -7.386 -15.852 2.740 1.00 0.00 C ATOM 271 C ASP A 20 -6.043 -15.126 2.824 1.00 0.00 C ATOM 272 O ASP A 20 -5.718 -14.525 3.848 1.00 0.00 O ATOM 273 CB ASP A 20 -7.280 -17.219 3.418 1.00 0.00 C ATOM 274 CG ASP A 20 -8.596 -17.972 3.409 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.181 -18.131 2.317 1.00 0.00 O ATOM 276 OD2 ASP A 20 -9.041 -18.402 4.494 1.00 0.00 O ATOM 0 H ASP A 20 -7.600 -16.914 0.946 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.133 -15.249 3.257 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.520 -17.815 2.912 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.947 -17.086 4.448 1.00 0.00 H new ATOM 281 N ALA A 21 -5.265 -15.188 1.747 1.00 0.00 N ATOM 282 CA ALA A 21 -3.959 -14.539 1.710 1.00 0.00 C ATOM 283 C ALA A 21 -4.086 -13.064 1.338 1.00 0.00 C ATOM 284 O ALA A 21 -3.976 -12.688 0.169 1.00 0.00 O ATOM 285 CB ALA A 21 -3.047 -15.262 0.744 1.00 0.00 C ATOM 0 H ALA A 21 -5.516 -15.680 0.890 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.522 -14.589 2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.075 -14.770 0.724 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.923 -16.296 1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.485 -15.242 -0.254 1.00 0.00 H new ATOM 291 N ILE A 22 -4.361 -12.261 2.352 1.00 0.00 N ATOM 292 CA ILE A 22 -4.556 -10.826 2.179 1.00 0.00 C ATOM 293 C ILE A 22 -3.262 -10.079 1.837 1.00 0.00 C ATOM 294 O ILE A 22 -2.675 -9.418 2.693 1.00 0.00 O ATOM 295 CB ILE A 22 -5.187 -10.188 3.430 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.395 -11.001 3.904 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.596 -8.759 3.125 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.591 -10.971 5.404 1.00 0.00 C ATOM 0 H ILE A 22 -4.456 -12.581 3.316 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.235 -10.728 1.332 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.448 -10.184 4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.293 -10.618 3.420 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.276 -12.035 3.582 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.042 -8.311 4.013 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.718 -8.184 2.831 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.322 -8.754 2.312 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.464 -11.567 5.669 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.709 -11.382 5.895 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.742 -9.942 5.731 1.00 0.00 H new ATOM 310 N LEU A 23 -2.843 -10.192 0.565 1.00 0.00 N ATOM 311 CA LEU A 23 -1.626 -9.525 0.068 1.00 0.00 C ATOM 312 C LEU A 23 -1.232 -8.371 0.974 1.00 0.00 C ATOM 313 O LEU A 23 -1.877 -7.330 0.991 1.00 0.00 O ATOM 314 CB LEU A 23 -1.831 -8.990 -1.354 1.00 0.00 C ATOM 315 CG LEU A 23 -1.412 -9.931 -2.482 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.615 -10.721 -2.970 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.772 -9.142 -3.621 1.00 0.00 C ATOM 0 H LEU A 23 -3.332 -10.742 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.831 -10.270 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.886 -8.746 -1.482 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.273 -8.059 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.670 -10.635 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.309 -11.390 -3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.024 -11.307 -2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.376 -10.034 -3.339 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.479 -9.826 -4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.488 -8.418 -4.010 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.109 -8.618 -3.250 1.00 0.00 H new ATOM 329 N VAL A 24 -0.186 -8.572 1.741 1.00 0.00 N ATOM 330 CA VAL A 24 0.274 -7.558 2.664 1.00 0.00 C ATOM 331 C VAL A 24 0.990 -6.430 1.930 1.00 0.00 C ATOM 332 O VAL A 24 1.278 -6.536 0.741 1.00 0.00 O ATOM 333 CB VAL A 24 1.173 -8.185 3.737 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.313 -7.261 4.938 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.590 -9.532 4.143 1.00 0.00 C ATOM 0 H VAL A 24 0.365 -9.431 1.745 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.594 -7.123 3.159 1.00 0.00 H new ATOM 0 HB VAL A 24 2.173 -8.335 3.331 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.955 -7.729 5.684 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.754 -6.316 4.621 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.330 -7.075 5.371 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.222 -9.987 4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.414 -9.389 4.542 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.545 -10.186 3.272 1.00 0.00 H new ATOM 345 N GLU A 25 1.237 -5.342 2.640 1.00 0.00 N ATOM 346 CA GLU A 25 1.868 -4.190 2.069 1.00 0.00 C ATOM 347 C GLU A 25 3.364 -4.335 2.085 1.00 0.00 C ATOM 348 O GLU A 25 3.966 -4.779 3.063 1.00 0.00 O ATOM 349 CB GLU A 25 1.444 -2.922 2.812 1.00 0.00 C ATOM 350 CG GLU A 25 0.306 -2.177 2.132 1.00 0.00 C ATOM 351 CD GLU A 25 0.744 -1.476 0.861 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.274 -2.159 -0.041 1.00 0.00 O ATOM 353 OE2 GLU A 25 0.556 -0.245 0.767 1.00 0.00 O ATOM 0 H GLU A 25 1.001 -5.244 3.628 1.00 0.00 H new ATOM 0 HA GLU A 25 1.546 -4.107 1.031 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.141 -3.187 3.825 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.303 -2.257 2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.494 -2.879 1.898 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.107 -1.443 2.824 1.00 0.00 H new ATOM 446 N MET A 32 2.636 -5.192 -2.933 1.00 0.00 N ATOM 447 CA MET A 32 1.718 -6.034 -2.170 1.00 0.00 C ATOM 448 C MET A 32 2.095 -7.511 -2.268 1.00 0.00 C ATOM 449 O MET A 32 2.119 -8.087 -3.348 1.00 0.00 O ATOM 450 CB MET A 32 0.312 -5.821 -2.689 1.00 0.00 C ATOM 451 CG MET A 32 -0.282 -4.475 -2.300 1.00 0.00 C ATOM 452 SD MET A 32 -1.923 -4.623 -1.565 1.00 0.00 S ATOM 453 CE MET A 32 -2.864 -5.230 -2.963 1.00 0.00 C ATOM 0 HA MET A 32 1.779 -5.751 -1.119 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.318 -5.906 -3.776 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.331 -6.616 -2.310 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.384 -3.979 -1.594 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.340 -3.839 -3.184 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.907 -5.356 -2.673 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.799 -4.515 -3.783 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.459 -6.189 -3.285 1.00 0.00 H new ATOM 463 N ILE A 33 2.441 -8.093 -1.134 1.00 0.00 N ATOM 464 CA ILE A 33 2.885 -9.477 -1.071 1.00 0.00 C ATOM 465 C ILE A 33 1.829 -10.420 -0.522 1.00 0.00 C ATOM 466 O ILE A 33 1.362 -10.261 0.602 1.00 0.00 O ATOM 467 CB ILE A 33 4.146 -9.536 -0.183 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.906 -10.846 -0.353 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.779 -9.323 1.276 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.114 -12.054 0.075 1.00 0.00 C ATOM 0 H ILE A 33 2.423 -7.621 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 33 3.094 -9.809 -2.088 1.00 0.00 H new ATOM 0 HB ILE A 33 4.807 -8.732 -0.506 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.192 -10.959 -1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.828 -10.801 0.226 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.680 -9.368 1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.308 -8.347 1.394 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.085 -10.101 1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.713 -12.953 -0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.851 -11.962 1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.204 -12.123 -0.522 1.00 0.00 H new ATOM 482 N CYS A 34 1.494 -11.430 -1.311 1.00 0.00 N ATOM 483 CA CYS A 34 0.538 -12.432 -0.884 1.00 0.00 C ATOM 484 C CYS A 34 1.285 -13.520 -0.128 1.00 0.00 C ATOM 485 O CYS A 34 1.829 -14.424 -0.745 1.00 0.00 O ATOM 486 CB CYS A 34 -0.169 -13.043 -2.089 1.00 0.00 C ATOM 487 SG CYS A 34 -1.262 -14.421 -1.695 1.00 0.00 S ATOM 0 H CYS A 34 1.871 -11.574 -2.248 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.212 -11.969 -0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.750 -12.266 -2.586 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.583 -13.384 -2.801 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.995 -14.704 -2.731 1.00 0.00 H new ATOM 493 N PRO A 35 1.319 -13.460 1.214 1.00 0.00 N ATOM 494 CA PRO A 35 2.025 -14.439 2.048 1.00 0.00 C ATOM 495 C PRO A 35 1.839 -15.885 1.602 1.00 0.00 C ATOM 496 O PRO A 35 2.568 -16.772 2.047 1.00 0.00 O ATOM 497 CB PRO A 35 1.423 -14.229 3.448 1.00 0.00 C ATOM 498 CG PRO A 35 0.330 -13.222 3.276 1.00 0.00 C ATOM 499 CD PRO A 35 0.668 -12.445 2.040 1.00 0.00 C ATOM 0 HA PRO A 35 3.102 -14.282 1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.033 -15.164 3.850 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.178 -13.871 4.148 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.638 -13.712 3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.266 -12.565 4.143 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.220 -12.036 1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.330 -11.606 2.253 1.00 0.00 H new ATOM 507 N GLU A 36 0.865 -16.131 0.744 1.00 0.00 N ATOM 508 CA GLU A 36 0.592 -17.474 0.276 1.00 0.00 C ATOM 509 C GLU A 36 1.431 -17.802 -0.951 1.00 0.00 C ATOM 510 O GLU A 36 2.332 -18.632 -0.889 1.00 0.00 O ATOM 511 CB GLU A 36 -0.895 -17.617 -0.031 1.00 0.00 C ATOM 512 CG GLU A 36 -1.718 -18.091 1.153 1.00 0.00 C ATOM 513 CD GLU A 36 -1.202 -19.383 1.751 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.356 -20.042 1.110 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.648 -19.737 2.860 1.00 0.00 O ATOM 0 H GLU A 36 0.250 -15.415 0.358 1.00 0.00 H new ATOM 0 HA GLU A 36 0.862 -18.182 1.060 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.281 -16.656 -0.370 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.021 -18.319 -0.855 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.720 -17.317 1.920 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.752 -18.230 0.838 1.00 0.00 H new ATOM 522 N CYS A 37 1.188 -17.102 -2.047 1.00 0.00 N ATOM 523 CA CYS A 37 1.981 -17.306 -3.254 1.00 0.00 C ATOM 524 C CYS A 37 3.146 -16.346 -3.212 1.00 0.00 C ATOM 525 O CYS A 37 4.148 -16.516 -3.900 1.00 0.00 O ATOM 526 CB CYS A 37 1.160 -17.070 -4.527 1.00 0.00 C ATOM 527 SG CYS A 37 0.154 -15.568 -4.500 1.00 0.00 S ATOM 0 H CYS A 37 0.457 -16.395 -2.129 1.00 0.00 H new ATOM 0 HA CYS A 37 2.324 -18.340 -3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.839 -17.023 -5.379 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.506 -17.927 -4.687 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.237 -15.329 -3.283 1.00 0.00 H new ATOM 533 N GLY A 38 2.973 -15.330 -2.382 1.00 0.00 N ATOM 534 CA GLY A 38 3.958 -14.305 -2.198 1.00 0.00 C ATOM 535 C GLY A 38 4.131 -13.464 -3.433 1.00 0.00 C ATOM 536 O GLY A 38 5.231 -13.014 -3.754 1.00 0.00 O ATOM 0 H GLY A 38 2.133 -15.203 -1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.667 -13.668 -1.363 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.912 -14.762 -1.933 1.00 0.00 H new ATOM 540 N LEU A 39 3.020 -13.245 -4.115 1.00 0.00 N ATOM 541 CA LEU A 39 2.998 -12.443 -5.319 1.00 0.00 C ATOM 542 C LEU A 39 3.100 -10.970 -4.957 1.00 0.00 C ATOM 543 O LEU A 39 2.638 -10.560 -3.891 1.00 0.00 O ATOM 544 CB LEU A 39 1.702 -12.706 -6.081 1.00 0.00 C ATOM 545 CG LEU A 39 0.527 -11.820 -5.661 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.303 -10.742 -6.693 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.736 -12.632 -5.447 1.00 0.00 C ATOM 0 H LEU A 39 2.110 -13.619 -3.847 1.00 0.00 H new ATOM 0 HA LEU A 39 3.845 -12.711 -5.950 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.886 -12.563 -7.146 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.420 -13.750 -5.944 1.00 0.00 H new ATOM 0 HG LEU A 39 0.776 -11.353 -4.708 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.535 -10.115 -6.388 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.201 -10.130 -6.781 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.081 -11.201 -7.656 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.549 -11.969 -5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.003 -13.141 -6.373 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.565 -13.371 -4.664 1.00 0.00 H new ATOM 559 N VAL A 40 3.728 -10.188 -5.822 1.00 0.00 N ATOM 560 CA VAL A 40 3.908 -8.773 -5.566 1.00 0.00 C ATOM 561 C VAL A 40 3.151 -7.907 -6.567 1.00 0.00 C ATOM 562 O VAL A 40 3.491 -7.866 -7.749 1.00 0.00 O ATOM 563 CB VAL A 40 5.398 -8.398 -5.601 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.596 -6.976 -5.112 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.212 -9.376 -4.770 1.00 0.00 C ATOM 0 H VAL A 40 4.120 -10.512 -6.706 1.00 0.00 H new ATOM 0 HA VAL A 40 3.503 -8.582 -4.572 1.00 0.00 H new ATOM 0 HB VAL A 40 5.748 -8.456 -6.632 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.656 -6.725 -5.143 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.042 -6.290 -5.753 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.232 -6.889 -4.088 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.265 -9.096 -4.806 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.865 -9.352 -3.737 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.091 -10.383 -5.170 1.00 0.00 H new ATOM 575 N VAL A 41 2.145 -7.184 -6.077 1.00 0.00 N ATOM 576 CA VAL A 41 1.371 -6.283 -6.926 1.00 0.00 C ATOM 577 C VAL A 41 1.500 -4.858 -6.419 1.00 0.00 C ATOM 578 O VAL A 41 1.456 -4.615 -5.212 1.00 0.00 O ATOM 579 CB VAL A 41 -0.136 -6.608 -6.956 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.884 -5.619 -7.835 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.394 -8.021 -7.428 1.00 0.00 C ATOM 0 H VAL A 41 1.849 -7.205 -5.101 1.00 0.00 H new ATOM 0 HA VAL A 41 1.777 -6.407 -7.930 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.505 -6.522 -5.934 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.945 -5.868 -7.841 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.750 -4.611 -7.444 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.494 -5.668 -8.852 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.467 -8.212 -7.435 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.004 -8.147 -8.435 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.095 -8.725 -6.754 1.00 0.00 H new