USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 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 -160:sc= -0.882 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -4.93! C(o=-12!,f=-16!) USER MOD Set 1.3: A 34 CYS SG : rot 166:sc= -2.35 USER MOD Set 1.4: A 37 CYS SG : rot -72:sc= -3.77! USER MOD Single : A 17 ASN : amide:sc= -0.0558 X(o=-0.056,f=-0.52) USER MOD Single : A 32 MET CE :methyl -125:sc= -0.174 (180deg=-4.58!) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -6.055 -11.920 -2.736 1.00 0.00 N ATOM 199 CA CYS A 15 -5.434 -12.647 -3.835 1.00 0.00 C ATOM 200 C CYS A 15 -6.475 -13.420 -4.641 1.00 0.00 C ATOM 201 O CYS A 15 -7.350 -14.073 -4.071 1.00 0.00 O ATOM 202 CB CYS A 15 -4.392 -13.617 -3.281 1.00 0.00 C ATOM 203 SG CYS A 15 -3.237 -14.257 -4.516 1.00 0.00 S ATOM 0 HA CYS A 15 -4.955 -11.925 -4.497 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.825 -13.114 -2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.907 -14.456 -2.813 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.690 -15.350 -4.074 1.00 0.00 H new ATOM 209 N PRO A 16 -6.394 -13.368 -5.984 1.00 0.00 N ATOM 210 CA PRO A 16 -7.335 -14.083 -6.853 1.00 0.00 C ATOM 211 C PRO A 16 -7.252 -15.593 -6.664 1.00 0.00 C ATOM 212 O PRO A 16 -8.206 -16.318 -6.945 1.00 0.00 O ATOM 213 CB PRO A 16 -6.889 -13.693 -8.268 1.00 0.00 C ATOM 214 CG PRO A 16 -5.472 -13.263 -8.117 1.00 0.00 C ATOM 215 CD PRO A 16 -5.382 -12.627 -6.760 1.00 0.00 C ATOM 0 HA PRO A 16 -8.371 -13.821 -6.637 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.976 -14.534 -8.956 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.506 -12.889 -8.669 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.794 -14.113 -8.197 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.192 -12.558 -8.899 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.386 -12.731 -6.330 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.603 -11.560 -6.798 1.00 0.00 H new ATOM 223 N ASN A 17 -6.103 -16.063 -6.181 1.00 0.00 N ATOM 224 CA ASN A 17 -5.896 -17.487 -5.950 1.00 0.00 C ATOM 225 C ASN A 17 -5.913 -17.799 -4.460 1.00 0.00 C ATOM 226 O ASN A 17 -6.305 -18.893 -4.050 1.00 0.00 O ATOM 227 CB ASN A 17 -4.570 -17.940 -6.569 1.00 0.00 C ATOM 228 CG ASN A 17 -4.761 -18.632 -7.903 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.714 -18.352 -8.631 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.852 -19.542 -8.232 1.00 0.00 N ATOM 0 H ASN A 17 -5.303 -15.477 -5.943 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.711 -18.032 -6.426 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.920 -17.075 -6.701 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.064 -18.617 -5.881 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.927 -20.041 -9.119 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.078 -19.742 -7.598 1.00 0.00 H new ATOM 237 N HIS A 18 -5.493 -16.835 -3.650 1.00 0.00 N ATOM 238 CA HIS A 18 -5.469 -17.018 -2.208 1.00 0.00 C ATOM 239 C HIS A 18 -6.559 -16.195 -1.530 1.00 0.00 C ATOM 240 O HIS A 18 -6.319 -15.067 -1.096 1.00 0.00 O ATOM 241 CB HIS A 18 -4.101 -16.654 -1.639 1.00 0.00 C ATOM 242 CG HIS A 18 -3.002 -17.552 -2.107 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.902 -17.090 -2.793 1.00 0.00 N ATOM 244 CD2 HIS A 18 -2.823 -18.887 -1.964 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.090 -18.099 -3.051 1.00 0.00 C ATOM 246 NE2 HIS A 18 -1.628 -19.201 -2.560 1.00 0.00 N ATOM 0 H HIS A 18 -5.166 -15.923 -3.968 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.662 -18.071 -2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.863 -15.627 -1.916 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.148 -16.688 -0.551 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.495 -19.575 -1.473 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.147 -18.034 -3.574 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.221 -20.135 -2.615 1.00 0.00 H new ATOM 255 N PRO A 19 -7.772 -16.765 -1.407 1.00 0.00 N ATOM 256 CA PRO A 19 -8.908 -16.103 -0.754 1.00 0.00 C ATOM 257 C PRO A 19 -8.752 -16.117 0.753 1.00 0.00 C ATOM 258 O PRO A 19 -9.713 -16.308 1.498 1.00 0.00 O ATOM 259 CB PRO A 19 -10.088 -16.970 -1.167 1.00 0.00 C ATOM 260 CG PRO A 19 -9.493 -18.326 -1.266 1.00 0.00 C ATOM 261 CD PRO A 19 -8.130 -18.118 -1.868 1.00 0.00 C ATOM 0 HA PRO A 19 -9.011 -15.055 -1.037 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.891 -16.935 -0.430 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.513 -16.646 -2.117 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.422 -18.797 -0.286 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.103 -18.979 -1.890 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.416 -18.865 -1.521 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.154 -18.181 -2.956 1.00 0.00 H new ATOM 269 N ASP A 20 -7.527 -15.902 1.180 1.00 0.00 N ATOM 270 CA ASP A 20 -7.181 -15.870 2.579 1.00 0.00 C ATOM 271 C ASP A 20 -5.964 -14.976 2.745 1.00 0.00 C ATOM 272 O ASP A 20 -5.934 -14.087 3.595 1.00 0.00 O ATOM 273 CB ASP A 20 -6.884 -17.278 3.099 1.00 0.00 C ATOM 274 CG ASP A 20 -8.144 -18.039 3.464 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.160 -17.385 3.781 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.116 -19.286 3.430 1.00 0.00 O ATOM 0 H ASP A 20 -6.736 -15.743 0.556 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.018 -15.478 3.157 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.334 -17.834 2.339 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.238 -17.210 3.974 1.00 0.00 H new ATOM 281 N ALA A 21 -4.969 -15.217 1.896 1.00 0.00 N ATOM 282 CA ALA A 21 -3.748 -14.429 1.912 1.00 0.00 C ATOM 283 C ALA A 21 -4.033 -13.017 1.417 1.00 0.00 C ATOM 284 O ALA A 21 -4.054 -12.758 0.211 1.00 0.00 O ATOM 285 CB ALA A 21 -2.671 -15.093 1.073 1.00 0.00 C ATOM 0 H ALA A 21 -4.988 -15.953 1.190 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.381 -14.368 2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.765 -14.487 1.098 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.456 -16.084 1.474 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.017 -15.186 0.044 1.00 0.00 H new ATOM 291 N ILE A 22 -4.306 -12.135 2.369 1.00 0.00 N ATOM 292 CA ILE A 22 -4.653 -10.749 2.074 1.00 0.00 C ATOM 293 C ILE A 22 -3.446 -9.897 1.681 1.00 0.00 C ATOM 294 O ILE A 22 -3.012 -9.035 2.446 1.00 0.00 O ATOM 295 CB ILE A 22 -5.366 -10.084 3.266 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.421 -11.023 3.855 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.001 -8.775 2.827 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.075 -11.523 5.240 1.00 0.00 C ATOM 0 H ILE A 22 -4.294 -12.358 3.364 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.325 -10.796 1.217 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.629 -9.874 4.041 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.378 -10.503 3.893 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.548 -11.877 3.190 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.503 -8.311 3.676 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.229 -8.104 2.451 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.727 -8.970 2.038 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.866 -12.183 5.597 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.133 -12.071 5.204 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.976 -10.676 5.919 1.00 0.00 H new ATOM 310 N LEU A 23 -2.924 -10.148 0.470 1.00 0.00 N ATOM 311 CA LEU A 23 -1.773 -9.406 -0.068 1.00 0.00 C ATOM 312 C LEU A 23 -1.429 -8.222 0.819 1.00 0.00 C ATOM 313 O LEU A 23 -2.200 -7.277 0.936 1.00 0.00 O ATOM 314 CB LEU A 23 -2.064 -8.899 -1.477 1.00 0.00 C ATOM 315 CG LEU A 23 -1.549 -9.787 -2.604 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.640 -10.760 -3.031 1.00 0.00 C ATOM 317 CD2 LEU A 23 -1.083 -8.934 -3.769 1.00 0.00 C ATOM 0 H LEU A 23 -3.284 -10.865 -0.159 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.928 -10.094 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.142 -8.785 -1.590 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.625 -7.907 -1.587 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.695 -10.365 -2.251 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.268 -11.393 -3.837 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.925 -11.382 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.509 -10.202 -3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.717 -9.578 -4.568 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.916 -8.336 -4.138 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.281 -8.274 -3.439 1.00 0.00 H new ATOM 329 N VAL A 24 -0.299 -8.296 1.476 1.00 0.00 N ATOM 330 CA VAL A 24 0.100 -7.246 2.383 1.00 0.00 C ATOM 331 C VAL A 24 0.738 -6.072 1.670 1.00 0.00 C ATOM 332 O VAL A 24 1.317 -6.208 0.594 1.00 0.00 O ATOM 333 CB VAL A 24 1.036 -7.793 3.455 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.261 -6.769 4.558 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.453 -9.084 4.002 1.00 0.00 C ATOM 0 H VAL A 24 0.361 -9.070 1.401 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.808 -6.874 2.857 1.00 0.00 H new ATOM 0 HB VAL A 24 2.012 -8.001 3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.932 -7.185 5.309 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.705 -5.869 4.133 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.307 -6.519 5.022 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.114 -9.485 4.770 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.528 -8.886 4.435 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.353 -9.809 3.194 1.00 0.00 H new ATOM 345 N GLU A 25 0.599 -4.919 2.293 1.00 0.00 N ATOM 346 CA GLU A 25 1.116 -3.673 1.772 1.00 0.00 C ATOM 347 C GLU A 25 2.553 -3.500 2.183 1.00 0.00 C ATOM 348 O GLU A 25 2.886 -3.499 3.368 1.00 0.00 O ATOM 349 CB GLU A 25 0.279 -2.492 2.271 1.00 0.00 C ATOM 350 CG GLU A 25 -0.850 -2.106 1.330 1.00 0.00 C ATOM 351 CD GLU A 25 -1.262 -0.655 1.483 1.00 0.00 C ATOM 352 OE1 GLU A 25 -1.019 -0.078 2.564 1.00 0.00 O ATOM 353 OE2 GLU A 25 -1.830 -0.095 0.522 1.00 0.00 O ATOM 0 H GLU A 25 0.117 -4.822 3.187 1.00 0.00 H new ATOM 0 HA GLU A 25 1.058 -3.701 0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.141 -2.741 3.246 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.931 -1.631 2.415 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.539 -2.285 0.301 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.711 -2.747 1.519 1.00 0.00 H new ATOM 446 N MET A 32 2.636 -4.950 -2.957 1.00 0.00 N ATOM 447 CA MET A 32 1.595 -5.715 -2.334 1.00 0.00 C ATOM 448 C MET A 32 1.894 -7.181 -2.564 1.00 0.00 C ATOM 449 O MET A 32 1.772 -7.690 -3.677 1.00 0.00 O ATOM 450 CB MET A 32 0.284 -5.294 -2.936 1.00 0.00 C ATOM 451 CG MET A 32 -0.185 -3.943 -2.424 1.00 0.00 C ATOM 452 SD MET A 32 -1.974 -3.740 -2.535 1.00 0.00 S ATOM 453 CE MET A 32 -2.461 -4.125 -0.855 1.00 0.00 C ATOM 0 HA MET A 32 1.539 -5.546 -1.259 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.383 -5.253 -4.021 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.473 -6.046 -2.713 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.126 -3.824 -1.386 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.302 -3.153 -2.996 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.203 -4.923 -0.865 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.588 -4.449 -0.288 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.888 -3.238 -0.388 1.00 0.00 H new ATOM 463 N ILE A 33 2.356 -7.830 -1.513 1.00 0.00 N ATOM 464 CA ILE A 33 2.762 -9.217 -1.589 1.00 0.00 C ATOM 465 C ILE A 33 1.805 -10.125 -0.870 1.00 0.00 C ATOM 466 O ILE A 33 1.348 -9.848 0.237 1.00 0.00 O ATOM 467 CB ILE A 33 4.185 -9.395 -1.028 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.474 -10.848 -0.650 1.00 0.00 C ATOM 469 CG2 ILE A 33 4.377 -8.486 0.159 1.00 0.00 C ATOM 470 CD1 ILE A 33 5.724 -11.393 -1.284 1.00 0.00 C ATOM 0 H ILE A 33 2.460 -7.412 -0.588 1.00 0.00 H new ATOM 0 HA ILE A 33 2.754 -9.498 -2.642 1.00 0.00 H new ATOM 0 HB ILE A 33 4.894 -9.125 -1.810 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.563 -10.923 0.434 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.627 -11.467 -0.944 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.384 -8.613 0.555 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.236 -7.450 -0.149 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.649 -8.737 0.931 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.868 -12.428 -0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.630 -11.350 -2.369 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.581 -10.797 -0.970 1.00 0.00 H new ATOM 482 N CYS A 34 1.546 -11.230 -1.519 1.00 0.00 N ATOM 483 CA CYS A 34 0.681 -12.243 -0.986 1.00 0.00 C ATOM 484 C CYS A 34 1.509 -13.243 -0.201 1.00 0.00 C ATOM 485 O CYS A 34 2.107 -14.128 -0.792 1.00 0.00 O ATOM 486 CB CYS A 34 -0.051 -12.953 -2.120 1.00 0.00 C ATOM 487 SG CYS A 34 -1.367 -14.060 -1.579 1.00 0.00 S ATOM 0 H CYS A 34 1.932 -11.451 -2.437 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.055 -11.782 -0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.475 -12.203 -2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.672 -13.525 -2.701 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.110 -14.381 -2.597 1.00 0.00 H new ATOM 493 N PRO A 35 1.554 -13.127 1.139 1.00 0.00 N ATOM 494 CA PRO A 35 2.329 -14.027 2.000 1.00 0.00 C ATOM 495 C PRO A 35 2.242 -15.492 1.587 1.00 0.00 C ATOM 496 O PRO A 35 3.046 -16.315 2.026 1.00 0.00 O ATOM 497 CB PRO A 35 1.712 -13.819 3.395 1.00 0.00 C ATOM 498 CG PRO A 35 0.560 -12.885 3.198 1.00 0.00 C ATOM 499 CD PRO A 35 0.850 -12.125 1.938 1.00 0.00 C ATOM 0 HA PRO A 35 3.393 -13.798 1.948 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.379 -14.766 3.820 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.442 -13.398 4.086 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.377 -13.435 3.114 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.458 -12.208 4.046 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.061 -11.780 1.450 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.465 -11.245 2.124 1.00 0.00 H new ATOM 507 N GLU A 36 1.267 -15.821 0.757 1.00 0.00 N ATOM 508 CA GLU A 36 1.083 -17.185 0.309 1.00 0.00 C ATOM 509 C GLU A 36 1.927 -17.462 -0.923 1.00 0.00 C ATOM 510 O GLU A 36 2.890 -18.218 -0.860 1.00 0.00 O ATOM 511 CB GLU A 36 -0.393 -17.448 0.022 1.00 0.00 C ATOM 512 CG GLU A 36 -1.126 -18.101 1.181 1.00 0.00 C ATOM 513 CD GLU A 36 -0.550 -19.456 1.542 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.865 -20.442 0.843 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.219 -19.531 2.524 1.00 0.00 O ATOM 0 H GLU A 36 0.590 -15.158 0.380 1.00 0.00 H new ATOM 0 HA GLU A 36 1.409 -17.860 1.101 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.882 -16.505 -0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.476 -18.087 -0.857 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.079 -17.446 2.051 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.179 -18.214 0.923 1.00 0.00 H new ATOM 522 N CYS A 37 1.627 -16.791 -2.025 1.00 0.00 N ATOM 523 CA CYS A 37 2.435 -16.950 -3.227 1.00 0.00 C ATOM 524 C CYS A 37 3.538 -15.924 -3.189 1.00 0.00 C ATOM 525 O CYS A 37 4.556 -16.051 -3.861 1.00 0.00 O ATOM 526 CB CYS A 37 1.613 -16.775 -4.512 1.00 0.00 C ATOM 527 SG CYS A 37 0.365 -15.469 -4.444 1.00 0.00 S ATOM 0 H CYS A 37 0.845 -16.142 -2.114 1.00 0.00 H new ATOM 0 HA CYS A 37 2.836 -17.963 -3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.294 -16.564 -5.336 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.118 -17.719 -4.741 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.617 -15.847 -3.681 1.00 0.00 H new ATOM 533 N GLY A 38 3.291 -14.893 -2.395 1.00 0.00 N ATOM 534 CA GLY A 38 4.214 -13.805 -2.239 1.00 0.00 C ATOM 535 C GLY A 38 4.301 -12.989 -3.498 1.00 0.00 C ATOM 536 O GLY A 38 5.372 -12.550 -3.915 1.00 0.00 O ATOM 0 H GLY A 38 2.438 -14.797 -1.843 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.897 -13.171 -1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.200 -14.193 -1.984 1.00 0.00 H new ATOM 540 N LEU A 39 3.142 -12.800 -4.096 1.00 0.00 N ATOM 541 CA LEU A 39 3.018 -12.036 -5.321 1.00 0.00 C ATOM 542 C LEU A 39 3.094 -10.567 -4.976 1.00 0.00 C ATOM 543 O LEU A 39 2.505 -10.143 -3.992 1.00 0.00 O ATOM 544 CB LEU A 39 1.693 -12.350 -6.011 1.00 0.00 C ATOM 545 CG LEU A 39 0.495 -11.592 -5.446 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.339 -10.267 -6.157 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.777 -12.413 -5.543 1.00 0.00 C ATOM 0 H LEU A 39 2.259 -13.172 -3.746 1.00 0.00 H new ATOM 0 HA LEU A 39 3.824 -12.300 -6.006 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.786 -12.120 -7.072 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.501 -13.420 -5.933 1.00 0.00 H new ATOM 0 HG LEU A 39 0.678 -11.403 -4.388 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.518 -9.733 -5.747 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.240 -9.670 -6.016 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.183 -10.441 -7.222 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.610 -11.843 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.979 -12.649 -6.588 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.657 -13.338 -4.979 1.00 0.00 H new ATOM 559 N VAL A 40 3.834 -9.806 -5.766 1.00 0.00 N ATOM 560 CA VAL A 40 4.009 -8.396 -5.514 1.00 0.00 C ATOM 561 C VAL A 40 3.205 -7.562 -6.486 1.00 0.00 C ATOM 562 O VAL A 40 3.335 -7.706 -7.700 1.00 0.00 O ATOM 563 CB VAL A 40 5.493 -8.012 -5.626 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.705 -6.553 -5.263 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.341 -8.923 -4.752 1.00 0.00 C ATOM 0 H VAL A 40 4.324 -10.150 -6.592 1.00 0.00 H new ATOM 0 HA VAL A 40 3.654 -8.196 -4.503 1.00 0.00 H new ATOM 0 HB VAL A 40 5.806 -8.143 -6.662 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.763 -6.306 -5.350 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.128 -5.922 -5.940 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.376 -6.381 -4.238 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.390 -8.640 -4.841 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.026 -8.827 -3.713 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.216 -9.957 -5.075 1.00 0.00 H new ATOM 575 N VAL A 41 2.392 -6.669 -5.945 1.00 0.00 N ATOM 576 CA VAL A 41 1.595 -5.788 -6.772 1.00 0.00 C ATOM 577 C VAL A 41 1.842 -4.332 -6.383 1.00 0.00 C ATOM 578 O VAL A 41 1.719 -3.962 -5.218 1.00 0.00 O ATOM 579 CB VAL A 41 0.079 -6.058 -6.674 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.623 -5.672 -7.967 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.204 -7.493 -6.327 1.00 0.00 C ATOM 0 H VAL A 41 2.269 -6.538 -4.941 1.00 0.00 H new ATOM 0 HA VAL A 41 1.907 -5.984 -7.798 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.314 -5.438 -5.868 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.691 -5.871 -7.875 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.467 -4.611 -8.163 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.215 -6.257 -8.791 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.281 -7.647 -6.266 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.213 -8.142 -7.097 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.251 -7.731 -5.366 1.00 0.00 H new