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 -139:sc= -2.05 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.52! C(o=-17!,f=-21!) USER MOD Set 1.3: A 34 CYS SG : rot 166:sc= -2.85 USER MOD Set 1.4: A 37 CYS SG : rot -31:sc= -5.71! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl -107:sc= -2.37! (180deg=-4.52!) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.746 -11.720 -2.886 1.00 0.00 N ATOM 199 CA CYS A 15 -5.076 -12.502 -3.918 1.00 0.00 C ATOM 200 C CYS A 15 -6.097 -13.196 -4.819 1.00 0.00 C ATOM 201 O CYS A 15 -7.084 -13.750 -4.334 1.00 0.00 O ATOM 202 CB CYS A 15 -4.164 -13.542 -3.266 1.00 0.00 C ATOM 203 SG CYS A 15 -3.201 -14.533 -4.433 1.00 0.00 S ATOM 0 HA CYS A 15 -4.478 -11.829 -4.532 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.478 -13.032 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.773 -14.210 -2.658 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.181 -15.771 -4.037 1.00 0.00 H new ATOM 209 N PRO A 16 -5.880 -13.175 -6.147 1.00 0.00 N ATOM 210 CA PRO A 16 -6.795 -13.805 -7.106 1.00 0.00 C ATOM 211 C PRO A 16 -6.908 -15.313 -6.902 1.00 0.00 C ATOM 212 O PRO A 16 -7.903 -15.926 -7.290 1.00 0.00 O ATOM 213 CB PRO A 16 -6.164 -13.496 -8.470 1.00 0.00 C ATOM 214 CG PRO A 16 -4.738 -13.182 -8.173 1.00 0.00 C ATOM 215 CD PRO A 16 -4.734 -12.537 -6.819 1.00 0.00 C ATOM 0 HA PRO A 16 -7.812 -13.427 -6.998 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.248 -14.347 -9.146 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.661 -12.655 -8.953 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.130 -14.086 -8.177 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.320 -12.513 -8.926 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.800 -12.720 -6.287 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.856 -11.456 -6.886 1.00 0.00 H new ATOM 223 N ASN A 17 -5.886 -15.909 -6.297 1.00 0.00 N ATOM 224 CA ASN A 17 -5.876 -17.347 -6.050 1.00 0.00 C ATOM 225 C ASN A 17 -5.839 -17.657 -4.553 1.00 0.00 C ATOM 226 O ASN A 17 -5.976 -18.812 -4.150 1.00 0.00 O ATOM 227 CB ASN A 17 -4.674 -17.993 -6.746 1.00 0.00 C ATOM 228 CG ASN A 17 -5.072 -18.779 -7.979 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.387 -18.206 -9.022 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.061 -20.103 -7.865 1.00 0.00 N ATOM 0 H ASN A 17 -5.054 -15.419 -5.969 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.798 -17.762 -6.458 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.961 -17.218 -7.027 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.165 -18.655 -6.045 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.320 -20.686 -8.661 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.793 -20.537 -6.981 1.00 0.00 H new ATOM 237 N HIS A 18 -5.663 -16.625 -3.729 1.00 0.00 N ATOM 238 CA HIS A 18 -5.620 -16.806 -2.282 1.00 0.00 C ATOM 239 C HIS A 18 -6.540 -15.806 -1.583 1.00 0.00 C ATOM 240 O HIS A 18 -6.100 -14.737 -1.159 1.00 0.00 O ATOM 241 CB HIS A 18 -4.194 -16.651 -1.755 1.00 0.00 C ATOM 242 CG HIS A 18 -3.240 -17.709 -2.215 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.018 -17.417 -2.779 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.306 -19.060 -2.150 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.369 -18.536 -3.036 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.128 -19.551 -2.665 1.00 0.00 N ATOM 0 H HIS A 18 -5.549 -15.660 -4.038 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.966 -17.816 -2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.811 -15.677 -2.062 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.221 -16.654 -0.665 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.668 -16.478 -2.969 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.130 -19.643 -1.766 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.385 -18.610 -3.475 1.00 0.00 H new ATOM 255 N PRO A 19 -7.833 -16.140 -1.445 1.00 0.00 N ATOM 256 CA PRO A 19 -8.802 -15.260 -0.789 1.00 0.00 C ATOM 257 C PRO A 19 -8.417 -14.968 0.657 1.00 0.00 C ATOM 258 O PRO A 19 -8.639 -13.866 1.158 1.00 0.00 O ATOM 259 CB PRO A 19 -10.118 -16.047 -0.849 1.00 0.00 C ATOM 260 CG PRO A 19 -9.720 -17.460 -1.113 1.00 0.00 C ATOM 261 CD PRO A 19 -8.446 -17.396 -1.904 1.00 0.00 C ATOM 0 HA PRO A 19 -8.862 -14.287 -1.276 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.670 -15.962 0.087 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.768 -15.667 -1.638 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.572 -18.003 -0.180 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.497 -17.986 -1.668 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.804 -18.254 -1.705 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.638 -17.383 -2.977 1.00 0.00 H new ATOM 269 N ASP A 20 -7.840 -15.962 1.321 1.00 0.00 N ATOM 270 CA ASP A 20 -7.423 -15.816 2.709 1.00 0.00 C ATOM 271 C ASP A 20 -6.106 -15.050 2.812 1.00 0.00 C ATOM 272 O ASP A 20 -5.861 -14.349 3.794 1.00 0.00 O ATOM 273 CB ASP A 20 -7.281 -17.189 3.367 1.00 0.00 C ATOM 274 CG ASP A 20 -8.613 -17.759 3.813 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.655 -17.308 3.293 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.614 -18.656 4.681 1.00 0.00 O ATOM 0 H ASP A 20 -7.650 -16.880 0.919 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.191 -15.246 3.232 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.811 -17.878 2.665 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.617 -17.109 4.228 1.00 0.00 H new ATOM 281 N ALA A 21 -5.260 -15.188 1.795 1.00 0.00 N ATOM 282 CA ALA A 21 -3.968 -14.509 1.780 1.00 0.00 C ATOM 283 C ALA A 21 -4.119 -13.042 1.390 1.00 0.00 C ATOM 284 O ALA A 21 -4.010 -12.681 0.217 1.00 0.00 O ATOM 285 CB ALA A 21 -3.013 -15.210 0.839 1.00 0.00 C ATOM 0 H ALA A 21 -5.445 -15.762 0.973 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.557 -14.548 2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.055 -14.691 0.840 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.868 -16.239 1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.427 -15.206 -0.169 1.00 0.00 H new ATOM 291 N ILE A 22 -4.405 -12.226 2.394 1.00 0.00 N ATOM 292 CA ILE A 22 -4.614 -10.795 2.200 1.00 0.00 C ATOM 293 C ILE A 22 -3.320 -10.048 1.872 1.00 0.00 C ATOM 294 O ILE A 22 -2.764 -9.351 2.721 1.00 0.00 O ATOM 295 CB ILE A 22 -5.274 -10.144 3.431 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.370 -11.052 3.996 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.844 -8.785 3.060 1.00 0.00 C ATOM 298 CD1 ILE A 22 -5.937 -11.835 5.216 1.00 0.00 C ATOM 0 H ILE A 22 -4.499 -12.533 3.362 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.283 -10.712 1.344 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.516 -10.005 4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.237 -10.444 4.254 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.688 -11.749 3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.308 -8.333 3.937 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.042 -8.140 2.701 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.591 -8.906 2.276 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.763 -12.456 5.562 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.089 -12.470 4.959 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.646 -11.144 6.007 1.00 0.00 H new ATOM 310 N LEU A 23 -2.865 -10.205 0.620 1.00 0.00 N ATOM 311 CA LEU A 23 -1.642 -9.550 0.129 1.00 0.00 C ATOM 312 C LEU A 23 -1.250 -8.386 1.025 1.00 0.00 C ATOM 313 O LEU A 23 -1.904 -7.350 1.043 1.00 0.00 O ATOM 314 CB LEU A 23 -1.830 -9.043 -1.303 1.00 0.00 C ATOM 315 CG LEU A 23 -1.399 -10.011 -2.402 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.614 -10.727 -2.969 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.629 -9.276 -3.492 1.00 0.00 C ATOM 0 H LEU A 23 -3.331 -10.786 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.846 -10.295 0.143 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.882 -8.799 -1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.269 -8.116 -1.419 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.731 -10.759 -1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.298 -11.416 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.111 -11.284 -2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.306 -9.995 -3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.330 -9.983 -4.266 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.264 -8.505 -3.929 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.259 -8.813 -3.061 1.00 0.00 H new ATOM 329 N VAL A 24 -0.197 -8.574 1.785 1.00 0.00 N ATOM 330 CA VAL A 24 0.262 -7.552 2.700 1.00 0.00 C ATOM 331 C VAL A 24 0.984 -6.435 1.961 1.00 0.00 C ATOM 332 O VAL A 24 1.286 -6.555 0.776 1.00 0.00 O ATOM 333 CB VAL A 24 1.150 -8.173 3.784 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.291 -7.238 4.975 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.555 -9.514 4.200 1.00 0.00 C ATOM 0 H VAL A 24 0.361 -9.428 1.789 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.607 -7.107 3.185 1.00 0.00 H new ATOM 0 HB VAL A 24 2.152 -8.334 3.386 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.926 -7.703 5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.741 -6.300 4.650 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.307 -7.040 5.401 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.179 -9.965 4.971 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.451 -9.360 4.591 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.511 -10.176 3.335 1.00 0.00 H new ATOM 345 N GLU A 25 1.218 -5.337 2.661 1.00 0.00 N ATOM 346 CA GLU A 25 1.849 -4.187 2.084 1.00 0.00 C ATOM 347 C GLU A 25 3.347 -4.343 2.058 1.00 0.00 C ATOM 348 O GLU A 25 3.972 -4.816 3.007 1.00 0.00 O ATOM 349 CB GLU A 25 1.455 -2.920 2.844 1.00 0.00 C ATOM 350 CG GLU A 25 0.323 -2.150 2.181 1.00 0.00 C ATOM 351 CD GLU A 25 0.734 -1.536 0.856 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.740 -1.995 0.276 1.00 0.00 O ATOM 353 OE2 GLU A 25 0.049 -0.597 0.399 1.00 0.00 O ATOM 0 H GLU A 25 0.971 -5.229 3.645 1.00 0.00 H new ATOM 0 HA GLU A 25 1.503 -4.097 1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.157 -3.190 3.857 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.326 -2.270 2.930 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.522 -2.820 2.021 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.018 -1.362 2.852 1.00 0.00 H new ATOM 446 N MET A 32 2.510 -5.266 -2.906 1.00 0.00 N ATOM 447 CA MET A 32 1.619 -6.093 -2.106 1.00 0.00 C ATOM 448 C MET A 32 1.999 -7.567 -2.201 1.00 0.00 C ATOM 449 O MET A 32 1.984 -8.162 -3.272 1.00 0.00 O ATOM 450 CB MET A 32 0.198 -5.879 -2.580 1.00 0.00 C ATOM 451 CG MET A 32 -0.364 -4.519 -2.197 1.00 0.00 C ATOM 452 SD MET A 32 -2.165 -4.468 -2.252 1.00 0.00 S ATOM 453 CE MET A 32 -2.580 -5.527 -0.869 1.00 0.00 C ATOM 0 HA MET A 32 1.707 -5.802 -1.059 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.164 -5.987 -3.664 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.439 -6.659 -2.162 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.028 -4.262 -1.192 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.037 -3.762 -2.871 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.960 -6.479 -1.241 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.690 -5.703 -0.265 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.343 -5.045 -0.258 1.00 0.00 H new ATOM 463 N ILE A 33 2.396 -8.124 -1.075 1.00 0.00 N ATOM 464 CA ILE A 33 2.857 -9.497 -1.006 1.00 0.00 C ATOM 465 C ILE A 33 1.804 -10.451 -0.475 1.00 0.00 C ATOM 466 O ILE A 33 1.313 -10.295 0.637 1.00 0.00 O ATOM 467 CB ILE A 33 4.100 -9.537 -0.096 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.913 -10.812 -0.294 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.692 -9.385 1.357 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.171 -12.058 0.114 1.00 0.00 C ATOM 0 H ILE A 33 2.408 -7.636 -0.179 1.00 0.00 H new ATOM 0 HA ILE A 33 3.090 -9.828 -2.018 1.00 0.00 H new ATOM 0 HB ILE A 33 4.740 -8.700 -0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.199 -10.894 -1.343 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.835 -10.741 0.283 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.579 -9.415 1.989 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.181 -8.432 1.494 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.022 -10.199 1.634 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.804 -12.929 -0.052 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.909 -11.996 1.170 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.262 -12.152 -0.481 1.00 0.00 H new ATOM 482 N CYS A 34 1.495 -11.468 -1.265 1.00 0.00 N ATOM 483 CA CYS A 34 0.544 -12.474 -0.846 1.00 0.00 C ATOM 484 C CYS A 34 1.289 -13.554 -0.081 1.00 0.00 C ATOM 485 O CYS A 34 1.840 -14.458 -0.691 1.00 0.00 O ATOM 486 CB CYS A 34 -0.147 -13.097 -2.053 1.00 0.00 C ATOM 487 SG CYS A 34 -1.354 -14.367 -1.638 1.00 0.00 S ATOM 0 H CYS A 34 1.889 -11.614 -2.194 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.214 -12.011 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.645 -12.310 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.610 -13.530 -2.707 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.091 -14.622 -2.678 1.00 0.00 H new ATOM 493 N PRO A 35 1.314 -13.485 1.261 1.00 0.00 N ATOM 494 CA PRO A 35 2.016 -14.457 2.107 1.00 0.00 C ATOM 495 C PRO A 35 1.848 -15.906 1.661 1.00 0.00 C ATOM 496 O PRO A 35 2.583 -16.784 2.111 1.00 0.00 O ATOM 497 CB PRO A 35 1.389 -14.251 3.497 1.00 0.00 C ATOM 498 CG PRO A 35 0.292 -13.254 3.304 1.00 0.00 C ATOM 499 CD PRO A 35 0.657 -12.468 2.081 1.00 0.00 C ATOM 0 HA PRO A 35 3.093 -14.291 2.070 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.000 -15.189 3.894 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.129 -13.886 4.210 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.669 -13.752 3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.200 -12.603 4.173 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.219 -12.048 1.588 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.322 -11.636 2.312 1.00 0.00 H new ATOM 507 N GLU A 36 0.883 -16.162 0.797 1.00 0.00 N ATOM 508 CA GLU A 36 0.629 -17.511 0.329 1.00 0.00 C ATOM 509 C GLU A 36 1.492 -17.842 -0.878 1.00 0.00 C ATOM 510 O GLU A 36 2.402 -18.659 -0.790 1.00 0.00 O ATOM 511 CB GLU A 36 -0.853 -17.670 -0.001 1.00 0.00 C ATOM 512 CG GLU A 36 -1.658 -18.321 1.111 1.00 0.00 C ATOM 513 CD GLU A 36 -1.078 -19.651 1.552 1.00 0.00 C ATOM 514 OE1 GLU A 36 -1.454 -20.687 0.963 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.248 -19.657 2.484 1.00 0.00 O ATOM 0 H GLU A 36 0.263 -15.453 0.405 1.00 0.00 H new ATOM 0 HA GLU A 36 0.892 -18.212 1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.276 -16.689 -0.217 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.953 -18.267 -0.908 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.700 -17.646 1.966 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.683 -18.471 0.772 1.00 0.00 H new ATOM 522 N CYS A 37 1.262 -17.157 -1.986 1.00 0.00 N ATOM 523 CA CYS A 37 2.082 -17.366 -3.174 1.00 0.00 C ATOM 524 C CYS A 37 3.234 -16.389 -3.120 1.00 0.00 C ATOM 525 O CYS A 37 4.263 -16.568 -3.761 1.00 0.00 O ATOM 526 CB CYS A 37 1.286 -17.149 -4.465 1.00 0.00 C ATOM 527 SG CYS A 37 0.276 -15.651 -4.474 1.00 0.00 S ATOM 0 H CYS A 37 0.525 -16.460 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 37 2.436 -18.397 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.981 -17.110 -5.304 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.638 -18.011 -4.628 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.122 -15.389 -3.265 1.00 0.00 H new ATOM 533 N GLY A 38 3.015 -15.349 -2.330 1.00 0.00 N ATOM 534 CA GLY A 38 3.978 -14.307 -2.139 1.00 0.00 C ATOM 535 C GLY A 38 4.144 -13.459 -3.373 1.00 0.00 C ATOM 536 O GLY A 38 5.247 -13.028 -3.712 1.00 0.00 O ATOM 0 H GLY A 38 2.151 -15.215 -1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.670 -13.677 -1.305 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.938 -14.746 -1.869 1.00 0.00 H new ATOM 540 N LEU A 39 3.024 -13.213 -4.033 1.00 0.00 N ATOM 541 CA LEU A 39 2.985 -12.406 -5.234 1.00 0.00 C ATOM 542 C LEU A 39 3.096 -10.929 -4.870 1.00 0.00 C ATOM 543 O LEU A 39 2.689 -10.529 -3.777 1.00 0.00 O ATOM 544 CB LEU A 39 1.673 -12.666 -5.960 1.00 0.00 C ATOM 545 CG LEU A 39 0.483 -11.934 -5.352 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.231 -10.674 -6.127 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.757 -12.800 -5.321 1.00 0.00 C ATOM 0 H LEU A 39 2.113 -13.571 -3.746 1.00 0.00 H new ATOM 0 HA LEU A 39 3.821 -12.669 -5.882 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.779 -12.366 -7.003 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.471 -13.737 -5.955 1.00 0.00 H new ATOM 0 HG LEU A 39 0.722 -11.688 -4.317 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.620 -10.146 -5.696 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.114 -10.037 -6.082 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.015 -10.923 -7.166 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.581 -12.239 -4.880 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.021 -13.094 -6.337 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.564 -13.691 -4.724 1.00 0.00 H new ATOM 559 N VAL A 40 3.691 -10.139 -5.759 1.00 0.00 N ATOM 560 CA VAL A 40 3.906 -8.726 -5.504 1.00 0.00 C ATOM 561 C VAL A 40 3.165 -7.846 -6.496 1.00 0.00 C ATOM 562 O VAL A 40 3.403 -7.908 -7.702 1.00 0.00 O ATOM 563 CB VAL A 40 5.408 -8.394 -5.564 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.659 -6.948 -5.168 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.196 -9.343 -4.673 1.00 0.00 C ATOM 0 H VAL A 40 4.033 -10.459 -6.665 1.00 0.00 H new ATOM 0 HA VAL A 40 3.516 -8.521 -4.507 1.00 0.00 H new ATOM 0 HB VAL A 40 5.748 -8.524 -6.591 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.727 -6.737 -5.218 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.126 -6.286 -5.851 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.304 -6.782 -4.151 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.256 -9.096 -4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.852 -9.246 -3.643 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.045 -10.368 -5.011 1.00 0.00 H new ATOM 575 N VAL A 41 2.268 -7.016 -5.974 1.00 0.00 N ATOM 576 CA VAL A 41 1.495 -6.111 -6.816 1.00 0.00 C ATOM 577 C VAL A 41 1.487 -4.696 -6.250 1.00 0.00 C ATOM 578 O VAL A 41 1.299 -4.501 -5.049 1.00 0.00 O ATOM 579 CB VAL A 41 0.037 -6.567 -6.976 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.491 -6.215 -8.357 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.059 -8.046 -6.723 1.00 0.00 C ATOM 0 H VAL A 41 2.059 -6.951 -4.978 1.00 0.00 H new ATOM 0 HA VAL A 41 1.984 -6.123 -7.790 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.581 -6.044 -6.246 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.525 -6.548 -8.447 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.443 -5.136 -8.501 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.116 -6.709 -9.115 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.094 -8.368 -6.837 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.568 -8.579 -7.438 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.280 -8.265 -5.710 1.00 0.00 H new