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 155:sc= -1.48 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.19! C(o=-13!,f=-16!) USER MOD Set 1.3: A 34 CYS SG : rot 80:sc= -0.381 USER MOD Set 1.4: A 37 CYS SG : rot -37:sc= -5.04! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 32 MET CE :methyl -171:sc= 0 (180deg=-0.0403) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.669 -11.811 -3.020 1.00 0.00 N ATOM 199 CA CYS A 15 -5.064 -12.613 -4.074 1.00 0.00 C ATOM 200 C CYS A 15 -6.121 -13.437 -4.811 1.00 0.00 C ATOM 201 O CYS A 15 -6.994 -14.039 -4.187 1.00 0.00 O ATOM 202 CB CYS A 15 -4.008 -13.537 -3.471 1.00 0.00 C ATOM 203 SG CYS A 15 -3.106 -14.527 -4.684 1.00 0.00 S ATOM 0 HA CYS A 15 -4.595 -11.943 -4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.295 -12.935 -2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.492 -14.207 -2.760 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.939 -14.842 -4.206 1.00 0.00 H new ATOM 209 N PRO A 16 -6.058 -13.479 -6.156 1.00 0.00 N ATOM 210 CA PRO A 16 -7.016 -14.241 -6.964 1.00 0.00 C ATOM 211 C PRO A 16 -6.886 -15.739 -6.730 1.00 0.00 C ATOM 212 O PRO A 16 -7.854 -16.488 -6.862 1.00 0.00 O ATOM 213 CB PRO A 16 -6.636 -13.885 -8.405 1.00 0.00 C ATOM 214 CG PRO A 16 -5.208 -13.469 -8.327 1.00 0.00 C ATOM 215 CD PRO A 16 -5.051 -12.798 -6.991 1.00 0.00 C ATOM 0 HA PRO A 16 -8.049 -13.997 -6.717 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.764 -14.738 -9.071 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.262 -13.081 -8.793 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.544 -14.329 -8.413 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.954 -12.788 -9.139 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.044 -12.924 -6.592 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.237 -11.726 -7.054 1.00 0.00 H new ATOM 223 N ASN A 17 -5.679 -16.167 -6.375 1.00 0.00 N ATOM 224 CA ASN A 17 -5.413 -17.572 -6.113 1.00 0.00 C ATOM 225 C ASN A 17 -5.511 -17.865 -4.621 1.00 0.00 C ATOM 226 O ASN A 17 -5.655 -19.017 -4.211 1.00 0.00 O ATOM 227 CB ASN A 17 -4.029 -17.960 -6.641 1.00 0.00 C ATOM 228 CG ASN A 17 -4.106 -18.857 -7.862 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.744 -19.909 -7.836 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.454 -18.443 -8.943 1.00 0.00 N ATOM 0 H ASN A 17 -4.869 -15.557 -6.263 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.164 -18.168 -6.632 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.473 -17.057 -6.892 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.473 -18.469 -5.854 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.470 -19.004 -9.795 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.937 -17.564 -8.921 1.00 0.00 H new ATOM 237 N HIS A 18 -5.435 -16.814 -3.813 1.00 0.00 N ATOM 238 CA HIS A 18 -5.516 -16.956 -2.370 1.00 0.00 C ATOM 239 C HIS A 18 -6.509 -15.971 -1.772 1.00 0.00 C ATOM 240 O HIS A 18 -6.129 -14.883 -1.337 1.00 0.00 O ATOM 241 CB HIS A 18 -4.148 -16.735 -1.740 1.00 0.00 C ATOM 242 CG HIS A 18 -3.141 -17.761 -2.120 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.968 -17.462 -2.774 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.121 -19.091 -1.900 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.266 -18.567 -2.942 1.00 0.00 C ATOM 246 NE2 HIS A 18 -1.945 -19.574 -2.423 1.00 0.00 N ATOM 0 H HIS A 18 -5.317 -15.854 -4.136 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.859 -17.969 -2.158 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.779 -15.751 -2.031 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.254 -16.728 -0.655 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.685 -16.531 -3.081 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.887 -19.670 -1.405 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.301 -18.636 -3.422 1.00 0.00 H new ATOM 255 N PRO A 19 -7.796 -16.337 -1.727 1.00 0.00 N ATOM 256 CA PRO A 19 -8.827 -15.473 -1.157 1.00 0.00 C ATOM 257 C PRO A 19 -8.560 -15.190 0.316 1.00 0.00 C ATOM 258 O PRO A 19 -8.671 -14.051 0.772 1.00 0.00 O ATOM 259 CB PRO A 19 -10.121 -16.279 -1.328 1.00 0.00 C ATOM 260 CG PRO A 19 -9.679 -17.690 -1.522 1.00 0.00 C ATOM 261 CD PRO A 19 -8.343 -17.618 -2.204 1.00 0.00 C ATOM 0 HA PRO A 19 -8.866 -14.499 -1.644 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.763 -16.184 -0.452 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.695 -15.925 -2.184 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.601 -18.209 -0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.397 -18.243 -2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.704 -18.457 -1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.442 -17.635 -3.289 1.00 0.00 H new ATOM 269 N ASP A 20 -8.219 -16.241 1.059 1.00 0.00 N ATOM 270 CA ASP A 20 -7.949 -16.122 2.487 1.00 0.00 C ATOM 271 C ASP A 20 -6.621 -15.419 2.773 1.00 0.00 C ATOM 272 O ASP A 20 -6.378 -15.000 3.904 1.00 0.00 O ATOM 273 CB ASP A 20 -7.948 -17.509 3.136 1.00 0.00 C ATOM 274 CG ASP A 20 -9.320 -17.911 3.641 1.00 0.00 C ATOM 275 OD1 ASP A 20 -10.323 -17.353 3.146 1.00 0.00 O ATOM 276 OD2 ASP A 20 -9.393 -18.785 4.531 1.00 0.00 O ATOM 0 H ASP A 20 -8.123 -17.188 0.692 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.743 -15.509 2.915 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.600 -18.246 2.412 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.241 -17.519 3.966 1.00 0.00 H new ATOM 281 N ALA A 21 -5.763 -15.277 1.761 1.00 0.00 N ATOM 282 CA ALA A 21 -4.481 -14.604 1.966 1.00 0.00 C ATOM 283 C ALA A 21 -4.516 -13.169 1.464 1.00 0.00 C ATOM 284 O ALA A 21 -4.474 -12.915 0.261 1.00 0.00 O ATOM 285 CB ALA A 21 -3.345 -15.359 1.297 1.00 0.00 C ATOM 0 H ALA A 21 -5.927 -15.611 0.811 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.302 -14.588 3.041 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.407 -14.832 1.469 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.279 -16.363 1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.533 -15.425 0.225 1.00 0.00 H new ATOM 291 N ILE A 22 -4.568 -12.234 2.402 1.00 0.00 N ATOM 292 CA ILE A 22 -4.580 -10.816 2.070 1.00 0.00 C ATOM 293 C ILE A 22 -3.157 -10.341 1.811 1.00 0.00 C ATOM 294 O ILE A 22 -2.270 -10.566 2.635 1.00 0.00 O ATOM 295 CB ILE A 22 -5.199 -9.964 3.198 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.328 -10.723 3.901 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.714 -8.647 2.639 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.393 -11.238 2.957 1.00 0.00 C ATOM 0 H ILE A 22 -4.603 -12.432 3.402 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.193 -10.692 1.177 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.422 -9.755 3.934 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.903 -11.564 4.449 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.793 -10.066 4.636 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.148 -8.055 3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.889 -8.096 2.188 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.474 -8.845 1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.159 -11.765 3.526 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.846 -10.400 2.427 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.942 -11.921 2.237 1.00 0.00 H new ATOM 310 N LEU A 23 -2.927 -9.688 0.675 1.00 0.00 N ATOM 311 CA LEU A 23 -1.599 -9.201 0.345 1.00 0.00 C ATOM 312 C LEU A 23 -1.189 -8.088 1.297 1.00 0.00 C ATOM 313 O LEU A 23 -1.982 -7.214 1.628 1.00 0.00 O ATOM 314 CB LEU A 23 -1.562 -8.694 -1.097 1.00 0.00 C ATOM 315 CG LEU A 23 -1.244 -9.753 -2.155 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.518 -10.437 -2.626 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.506 -9.120 -3.316 1.00 0.00 C ATOM 0 H LEU A 23 -3.640 -9.487 -0.026 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.895 -10.027 0.447 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.528 -8.248 -1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.818 -7.900 -1.167 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.601 -10.513 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.272 -11.187 -3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.006 -10.919 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.190 -9.696 -3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.284 -9.881 -4.064 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.127 -8.343 -3.762 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.425 -8.680 -2.959 1.00 0.00 H new ATOM 329 N VAL A 24 0.049 -8.122 1.742 1.00 0.00 N ATOM 330 CA VAL A 24 0.534 -7.115 2.662 1.00 0.00 C ATOM 331 C VAL A 24 1.095 -5.909 1.923 1.00 0.00 C ATOM 332 O VAL A 24 1.721 -6.037 0.877 1.00 0.00 O ATOM 333 CB VAL A 24 1.568 -7.713 3.618 1.00 0.00 C ATOM 334 CG1 VAL A 24 2.010 -6.687 4.651 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.964 -8.944 4.282 1.00 0.00 C ATOM 0 H VAL A 24 0.735 -8.832 1.484 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.312 -6.765 3.254 1.00 0.00 H new ATOM 0 HB VAL A 24 2.458 -8.006 3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.745 -7.136 5.319 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.455 -5.830 4.145 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.147 -6.358 5.230 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.690 -9.381 4.967 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.070 -8.657 4.836 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.699 -9.676 3.519 1.00 0.00 H new ATOM 345 N GLU A 25 0.840 -4.740 2.490 1.00 0.00 N ATOM 346 CA GLU A 25 1.273 -3.489 1.916 1.00 0.00 C ATOM 347 C GLU A 25 2.737 -3.267 2.202 1.00 0.00 C ATOM 348 O GLU A 25 3.172 -3.227 3.353 1.00 0.00 O ATOM 349 CB GLU A 25 0.436 -2.326 2.454 1.00 0.00 C ATOM 350 CG GLU A 25 -0.242 -1.514 1.365 1.00 0.00 C ATOM 351 CD GLU A 25 -0.343 -0.043 1.713 1.00 0.00 C ATOM 352 OE1 GLU A 25 -0.811 0.273 2.829 1.00 0.00 O ATOM 353 OE2 GLU A 25 0.045 0.796 0.873 1.00 0.00 O ATOM 0 H GLU A 25 0.325 -4.639 3.364 1.00 0.00 H new ATOM 0 HA GLU A 25 1.131 -3.535 0.836 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.324 -2.718 3.130 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.077 -1.668 3.041 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.314 -1.626 0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.242 -1.912 1.189 1.00 0.00 H new ATOM 446 N MET A 32 2.823 -5.130 -2.726 1.00 0.00 N ATOM 447 CA MET A 32 1.881 -5.945 -1.992 1.00 0.00 C ATOM 448 C MET A 32 2.214 -7.423 -2.111 1.00 0.00 C ATOM 449 O MET A 32 2.171 -7.995 -3.192 1.00 0.00 O ATOM 450 CB MET A 32 0.504 -5.651 -2.523 1.00 0.00 C ATOM 451 CG MET A 32 -0.049 -4.318 -2.044 1.00 0.00 C ATOM 452 SD MET A 32 -1.672 -4.473 -1.273 1.00 0.00 S ATOM 453 CE MET A 32 -2.655 -5.038 -2.660 1.00 0.00 C ATOM 0 HA MET A 32 1.931 -5.704 -0.930 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.533 -5.655 -3.613 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.174 -6.449 -2.219 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.647 -3.876 -1.331 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.117 -3.633 -2.889 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.710 -5.027 -2.387 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.494 -4.378 -3.513 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.360 -6.053 -2.926 1.00 0.00 H new ATOM 463 N ILE A 33 2.602 -8.023 -1.011 1.00 0.00 N ATOM 464 CA ILE A 33 3.020 -9.411 -1.002 1.00 0.00 C ATOM 465 C ILE A 33 1.945 -10.350 -0.447 1.00 0.00 C ATOM 466 O ILE A 33 1.471 -10.174 0.673 1.00 0.00 O ATOM 467 CB ILE A 33 4.294 -9.470 -0.135 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.233 -10.592 -0.555 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.923 -9.588 1.326 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.661 -11.959 -0.326 1.00 0.00 C ATOM 0 H ILE A 33 2.638 -7.568 -0.099 1.00 0.00 H new ATOM 0 HA ILE A 33 3.202 -9.751 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 33 4.839 -8.539 -0.289 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.474 -10.479 -1.612 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.168 -10.500 -0.003 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.830 -9.629 1.929 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.329 -8.723 1.622 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.342 -10.497 1.482 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.380 -12.713 -0.646 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.446 -12.090 0.734 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.741 -12.069 -0.899 1.00 0.00 H new ATOM 482 N CYS A 34 1.592 -11.381 -1.213 1.00 0.00 N ATOM 483 CA CYS A 34 0.619 -12.356 -0.744 1.00 0.00 C ATOM 484 C CYS A 34 1.375 -13.464 -0.024 1.00 0.00 C ATOM 485 O CYS A 34 1.921 -14.343 -0.671 1.00 0.00 O ATOM 486 CB CYS A 34 -0.175 -12.953 -1.906 1.00 0.00 C ATOM 487 SG CYS A 34 -1.363 -14.224 -1.413 1.00 0.00 S ATOM 0 H CYS A 34 1.961 -11.559 -2.147 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.089 -11.865 -0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.708 -12.151 -2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.522 -13.382 -2.626 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.436 -13.657 -0.946 1.00 0.00 H new ATOM 493 N PRO A 35 1.417 -13.445 1.320 1.00 0.00 N ATOM 494 CA PRO A 35 2.139 -14.442 2.122 1.00 0.00 C ATOM 495 C PRO A 35 2.011 -15.869 1.603 1.00 0.00 C ATOM 496 O PRO A 35 2.813 -16.736 1.950 1.00 0.00 O ATOM 497 CB PRO A 35 1.505 -14.316 3.517 1.00 0.00 C ATOM 498 CG PRO A 35 0.428 -13.284 3.394 1.00 0.00 C ATOM 499 CD PRO A 35 0.756 -12.465 2.178 1.00 0.00 C ATOM 0 HA PRO A 35 3.212 -14.251 2.099 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.094 -15.271 3.845 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.248 -14.017 4.257 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.550 -13.755 3.292 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.389 -12.657 4.285 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.138 -12.052 1.711 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.409 -11.625 2.416 1.00 0.00 H new ATOM 507 N GLU A 36 0.986 -16.121 0.818 1.00 0.00 N ATOM 508 CA GLU A 36 0.732 -17.451 0.299 1.00 0.00 C ATOM 509 C GLU A 36 1.540 -17.713 -0.964 1.00 0.00 C ATOM 510 O GLU A 36 2.455 -18.534 -0.964 1.00 0.00 O ATOM 511 CB GLU A 36 -0.761 -17.606 0.036 1.00 0.00 C ATOM 512 CG GLU A 36 -1.545 -18.075 1.251 1.00 0.00 C ATOM 513 CD GLU A 36 -1.011 -19.371 1.826 1.00 0.00 C ATOM 514 OE1 GLU A 36 -1.116 -20.412 1.142 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.488 -19.348 2.959 1.00 0.00 O ATOM 0 H GLU A 36 0.309 -15.417 0.522 1.00 0.00 H new ATOM 0 HA GLU A 36 1.046 -18.188 1.038 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.164 -16.650 -0.300 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.907 -18.317 -0.777 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.515 -17.302 2.019 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.591 -18.209 0.974 1.00 0.00 H new ATOM 522 N CYS A 37 1.243 -16.976 -2.020 1.00 0.00 N ATOM 523 CA CYS A 37 1.993 -17.115 -3.263 1.00 0.00 C ATOM 524 C CYS A 37 3.158 -16.152 -3.210 1.00 0.00 C ATOM 525 O CYS A 37 4.134 -16.271 -3.946 1.00 0.00 O ATOM 526 CB CYS A 37 1.121 -16.822 -4.490 1.00 0.00 C ATOM 527 SG CYS A 37 0.116 -15.327 -4.354 1.00 0.00 S ATOM 0 H CYS A 37 0.497 -16.281 -2.046 1.00 0.00 H new ATOM 0 HA CYS A 37 2.341 -18.143 -3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.765 -16.734 -5.365 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.462 -17.673 -4.664 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.311 -15.201 -3.133 1.00 0.00 H new ATOM 533 N GLY A 38 3.012 -15.191 -2.311 1.00 0.00 N ATOM 534 CA GLY A 38 3.999 -14.174 -2.100 1.00 0.00 C ATOM 535 C GLY A 38 4.120 -13.248 -3.283 1.00 0.00 C ATOM 536 O GLY A 38 5.178 -12.676 -3.548 1.00 0.00 O ATOM 0 H GLY A 38 2.194 -15.105 -1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.740 -13.596 -1.213 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.964 -14.641 -1.905 1.00 0.00 H new ATOM 540 N LEU A 39 3.014 -13.114 -3.992 1.00 0.00 N ATOM 541 CA LEU A 39 2.935 -12.270 -5.166 1.00 0.00 C ATOM 542 C LEU A 39 3.078 -10.811 -4.783 1.00 0.00 C ATOM 543 O LEU A 39 2.542 -10.378 -3.764 1.00 0.00 O ATOM 544 CB LEU A 39 1.587 -12.467 -5.852 1.00 0.00 C ATOM 545 CG LEU A 39 0.461 -11.647 -5.226 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.319 -10.316 -5.940 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.847 -12.409 -5.227 1.00 0.00 C ATOM 0 H LEU A 39 2.141 -13.591 -3.767 1.00 0.00 H new ATOM 0 HA LEU A 39 3.744 -12.546 -5.842 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.681 -12.198 -6.904 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.320 -13.523 -5.816 1.00 0.00 H new ATOM 0 HG LEU A 39 0.721 -11.454 -4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.487 -9.742 -5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.252 -9.758 -5.859 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.090 -10.490 -6.991 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.626 -11.795 -4.774 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.126 -12.651 -6.252 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.732 -13.330 -4.655 1.00 0.00 H new ATOM 559 N VAL A 40 3.791 -10.061 -5.602 1.00 0.00 N ATOM 560 CA VAL A 40 3.990 -8.652 -5.352 1.00 0.00 C ATOM 561 C VAL A 40 3.236 -7.820 -6.371 1.00 0.00 C ATOM 562 O VAL A 40 3.533 -7.871 -7.563 1.00 0.00 O ATOM 563 CB VAL A 40 5.481 -8.273 -5.400 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.679 -6.820 -4.983 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.294 -9.210 -4.521 1.00 0.00 C ATOM 0 H VAL A 40 4.242 -10.409 -6.448 1.00 0.00 H new ATOM 0 HA VAL A 40 3.609 -8.446 -4.352 1.00 0.00 H new ATOM 0 HB VAL A 40 5.834 -8.378 -6.426 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.739 -6.571 -5.023 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.127 -6.169 -5.661 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.312 -6.680 -3.966 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.346 -8.929 -4.566 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.943 -9.139 -3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.177 -10.234 -4.875 1.00 0.00 H new ATOM 575 N VAL A 41 2.297 -7.010 -5.902 1.00 0.00 N ATOM 576 CA VAL A 41 1.562 -6.124 -6.786 1.00 0.00 C ATOM 577 C VAL A 41 2.062 -4.717 -6.514 1.00 0.00 C ATOM 578 O VAL A 41 3.076 -4.574 -5.876 1.00 0.00 O ATOM 579 CB VAL A 41 0.031 -6.172 -6.579 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.699 -5.819 -7.866 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.415 -7.523 -6.078 1.00 0.00 C ATOM 0 H VAL A 41 2.029 -6.950 -4.920 1.00 0.00 H new ATOM 0 HA VAL A 41 1.734 -6.442 -7.814 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.221 -5.431 -5.820 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.775 -5.859 -7.697 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.418 -4.813 -8.179 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.427 -6.531 -8.645 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.497 -7.522 -5.943 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.140 -8.289 -6.803 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.069 -7.736 -5.125 1.00 0.00 H new