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 -145:sc= -2.09 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -5.81! C(o=-15!,f=-20!) USER MOD Set 1.3: A 34 CYS SG : rot 164:sc= -3.05! USER MOD Set 1.4: A 37 CYS SG : rot -31:sc= -3.93! USER MOD Single : A 17 ASN : amide:sc= -0.225 X(o=-0.22,f=-0.025) USER MOD Single : A 32 MET CE :methyl -179:sc= 0 (180deg=-0.00405) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.576 -11.850 -2.849 1.00 0.00 N ATOM 199 CA CYS A 15 -4.927 -12.535 -3.963 1.00 0.00 C ATOM 200 C CYS A 15 -5.953 -13.256 -4.835 1.00 0.00 C ATOM 201 O CYS A 15 -6.868 -13.899 -4.320 1.00 0.00 O ATOM 202 CB CYS A 15 -3.914 -13.544 -3.422 1.00 0.00 C ATOM 203 SG CYS A 15 -2.855 -14.298 -4.680 1.00 0.00 S ATOM 0 HA CYS A 15 -4.418 -11.791 -4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.283 -13.046 -2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.452 -14.334 -2.898 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.606 -15.532 -4.355 1.00 0.00 H new ATOM 209 N PRO A 16 -5.810 -13.176 -6.170 1.00 0.00 N ATOM 210 CA PRO A 16 -6.730 -13.842 -7.098 1.00 0.00 C ATOM 211 C PRO A 16 -6.676 -15.361 -6.958 1.00 0.00 C ATOM 212 O PRO A 16 -7.597 -16.066 -7.371 1.00 0.00 O ATOM 213 CB PRO A 16 -6.224 -13.412 -8.479 1.00 0.00 C ATOM 214 CG PRO A 16 -4.800 -13.035 -8.262 1.00 0.00 C ATOM 215 CD PRO A 16 -4.747 -12.445 -6.881 1.00 0.00 C ATOM 0 HA PRO A 16 -7.769 -13.569 -6.913 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.313 -14.222 -9.203 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.801 -12.573 -8.868 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.147 -13.904 -8.343 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.466 -12.315 -9.009 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.773 -12.594 -6.415 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.934 -11.371 -6.893 1.00 0.00 H new ATOM 223 N ASN A 17 -5.592 -15.859 -6.366 1.00 0.00 N ATOM 224 CA ASN A 17 -5.414 -17.293 -6.162 1.00 0.00 C ATOM 225 C ASN A 17 -5.420 -17.640 -4.672 1.00 0.00 C ATOM 226 O ASN A 17 -5.536 -18.807 -4.298 1.00 0.00 O ATOM 227 CB ASN A 17 -4.108 -17.764 -6.807 1.00 0.00 C ATOM 228 CG ASN A 17 -4.346 -18.575 -8.066 1.00 0.00 C ATOM 229 OD1 ASN A 17 -3.790 -18.278 -9.123 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.177 -19.605 -7.957 1.00 0.00 N ATOM 0 H ASN A 17 -4.822 -15.287 -6.019 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.250 -17.808 -6.636 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.491 -16.898 -7.047 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.548 -18.365 -6.091 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.377 -20.187 -8.770 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.615 -19.814 -7.060 1.00 0.00 H new ATOM 237 N HIS A 18 -5.310 -16.619 -3.823 1.00 0.00 N ATOM 238 CA HIS A 18 -5.318 -16.821 -2.380 1.00 0.00 C ATOM 239 C HIS A 18 -6.306 -15.864 -1.717 1.00 0.00 C ATOM 240 O HIS A 18 -5.934 -14.767 -1.301 1.00 0.00 O ATOM 241 CB HIS A 18 -3.925 -16.610 -1.788 1.00 0.00 C ATOM 242 CG HIS A 18 -2.905 -17.621 -2.211 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.693 -17.267 -2.759 1.00 0.00 N ATOM 244 CD2 HIS A 18 -2.888 -18.970 -2.107 1.00 0.00 C ATOM 245 CE1 HIS A 18 -0.969 -18.349 -2.968 1.00 0.00 C ATOM 246 NE2 HIS A 18 -1.670 -19.399 -2.584 1.00 0.00 N ATOM 0 H HIS A 18 -5.214 -15.645 -4.112 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.625 -17.849 -2.188 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.572 -15.618 -2.070 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.001 -16.624 -0.701 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.400 -16.313 -2.971 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.681 -19.593 -1.722 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.028 -18.372 -3.383 1.00 0.00 H new ATOM 255 N PRO A 19 -7.584 -16.265 -1.609 1.00 0.00 N ATOM 256 CA PRO A 19 -8.620 -15.432 -0.993 1.00 0.00 C ATOM 257 C PRO A 19 -8.295 -15.100 0.457 1.00 0.00 C ATOM 258 O PRO A 19 -8.599 -14.008 0.938 1.00 0.00 O ATOM 259 CB PRO A 19 -9.888 -16.291 -1.078 1.00 0.00 C ATOM 260 CG PRO A 19 -9.409 -17.683 -1.321 1.00 0.00 C ATOM 261 CD PRO A 19 -8.116 -17.556 -2.073 1.00 0.00 C ATOM 0 HA PRO A 19 -8.719 -14.470 -1.496 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.466 -16.230 -0.156 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.538 -15.953 -1.885 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.262 -18.214 -0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.140 -18.251 -1.896 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.436 -18.377 -1.846 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.275 -17.562 -3.151 1.00 0.00 H new ATOM 269 N ASP A 20 -7.674 -16.048 1.147 1.00 0.00 N ATOM 270 CA ASP A 20 -7.304 -15.859 2.544 1.00 0.00 C ATOM 271 C ASP A 20 -6.031 -15.026 2.666 1.00 0.00 C ATOM 272 O ASP A 20 -5.831 -14.326 3.660 1.00 0.00 O ATOM 273 CB ASP A 20 -7.110 -17.212 3.229 1.00 0.00 C ATOM 274 CG ASP A 20 -8.415 -17.806 3.718 1.00 0.00 C ATOM 275 OD1 ASP A 20 -8.861 -17.434 4.823 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.993 -18.646 2.995 1.00 0.00 O ATOM 0 H ASP A 20 -7.416 -16.956 0.762 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.114 -15.322 3.037 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.638 -17.904 2.532 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.429 -17.095 4.072 1.00 0.00 H new ATOM 281 N ALA A 21 -5.172 -15.108 1.655 1.00 0.00 N ATOM 282 CA ALA A 21 -3.918 -14.363 1.655 1.00 0.00 C ATOM 283 C ALA A 21 -4.140 -12.909 1.249 1.00 0.00 C ATOM 284 O ALA A 21 -4.074 -12.561 0.068 1.00 0.00 O ATOM 285 CB ALA A 21 -2.913 -15.025 0.736 1.00 0.00 C ATOM 0 H ALA A 21 -5.321 -15.683 0.826 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.521 -14.369 2.670 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.982 -14.458 0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.722 -16.042 1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.310 -15.052 -0.279 1.00 0.00 H new ATOM 291 N ILE A 22 -4.433 -12.087 2.244 1.00 0.00 N ATOM 292 CA ILE A 22 -4.705 -10.671 2.028 1.00 0.00 C ATOM 293 C ILE A 22 -3.439 -9.862 1.734 1.00 0.00 C ATOM 294 O ILE A 22 -2.985 -9.085 2.575 1.00 0.00 O ATOM 295 CB ILE A 22 -5.431 -10.046 3.233 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.603 -10.926 3.672 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.918 -8.653 2.878 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.116 -10.603 5.058 1.00 0.00 C ATOM 0 H ILE A 22 -4.489 -12.378 3.220 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.349 -10.627 1.150 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.730 -9.974 4.064 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.418 -10.815 2.957 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.293 -11.971 3.642 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.431 -8.217 3.736 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.067 -8.028 2.608 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.607 -8.712 2.035 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.946 -11.266 5.302 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.315 -10.742 5.784 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.457 -9.568 5.088 1.00 0.00 H new ATOM 310 N LEU A 23 -2.885 -10.055 0.525 1.00 0.00 N ATOM 311 CA LEU A 23 -1.670 -9.346 0.083 1.00 0.00 C ATOM 312 C LEU A 23 -1.361 -8.168 0.998 1.00 0.00 C ATOM 313 O LEU A 23 -2.013 -7.132 0.940 1.00 0.00 O ATOM 314 CB LEU A 23 -1.819 -8.844 -1.356 1.00 0.00 C ATOM 315 CG LEU A 23 -1.323 -9.806 -2.436 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.487 -10.610 -2.993 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.598 -9.047 -3.544 1.00 0.00 C ATOM 0 H LEU A 23 -3.262 -10.701 -0.169 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.846 -10.058 0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.871 -8.627 -1.541 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.277 -7.903 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.610 -10.499 -1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.123 -11.292 -3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.951 -11.182 -2.190 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.222 -9.933 -3.428 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.253 -9.751 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.280 -8.329 -3.999 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.258 -8.519 -3.123 1.00 0.00 H new ATOM 329 N VAL A 24 -0.389 -8.351 1.861 1.00 0.00 N ATOM 330 CA VAL A 24 -0.023 -7.318 2.810 1.00 0.00 C ATOM 331 C VAL A 24 0.756 -6.193 2.143 1.00 0.00 C ATOM 332 O VAL A 24 1.214 -6.323 1.011 1.00 0.00 O ATOM 333 CB VAL A 24 0.774 -7.923 3.974 1.00 0.00 C ATOM 334 CG1 VAL A 24 0.793 -6.981 5.169 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.169 -9.270 4.346 1.00 0.00 C ATOM 0 H VAL A 24 0.165 -9.205 1.928 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.942 -6.884 3.205 1.00 0.00 H new ATOM 0 HB VAL A 24 1.808 -8.070 3.664 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.364 -7.433 5.980 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.257 -6.037 4.881 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.228 -6.797 5.503 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.731 -9.705 5.173 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.870 -9.132 4.646 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.212 -9.938 3.486 1.00 0.00 H new ATOM 345 N GLU A 25 0.885 -5.085 2.858 1.00 0.00 N ATOM 346 CA GLU A 25 1.581 -3.925 2.356 1.00 0.00 C ATOM 347 C GLU A 25 3.059 -4.053 2.629 1.00 0.00 C ATOM 348 O GLU A 25 3.488 -4.232 3.768 1.00 0.00 O ATOM 349 CB GLU A 25 1.026 -2.647 2.986 1.00 0.00 C ATOM 350 CG GLU A 25 -0.140 -2.052 2.213 1.00 0.00 C ATOM 351 CD GLU A 25 0.123 -0.629 1.760 1.00 0.00 C ATOM 352 OE1 GLU A 25 0.939 0.059 2.408 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.488 -0.203 0.757 1.00 0.00 O ATOM 0 H GLU A 25 0.509 -4.972 3.799 1.00 0.00 H new ATOM 0 HA GLU A 25 1.427 -3.864 1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.705 -2.863 4.005 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.824 -1.907 3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.348 -2.674 1.342 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.032 -2.071 2.838 1.00 0.00 H new ATOM 446 N MET A 32 2.473 -4.967 -2.664 1.00 0.00 N ATOM 447 CA MET A 32 1.525 -5.827 -1.976 1.00 0.00 C ATOM 448 C MET A 32 1.964 -7.284 -2.070 1.00 0.00 C ATOM 449 O MET A 32 1.963 -7.876 -3.146 1.00 0.00 O ATOM 450 CB MET A 32 0.157 -5.646 -2.600 1.00 0.00 C ATOM 451 CG MET A 32 -0.497 -4.318 -2.254 1.00 0.00 C ATOM 452 SD MET A 32 -2.280 -4.462 -2.025 1.00 0.00 S ATOM 453 CE MET A 32 -2.444 -3.970 -0.310 1.00 0.00 C ATOM 0 HA MET A 32 1.484 -5.555 -0.921 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.247 -5.726 -3.683 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.493 -6.458 -2.273 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.048 -3.923 -1.343 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.293 -3.599 -3.048 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.492 -4.025 -0.014 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.854 -4.637 0.318 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.086 -2.947 -0.189 1.00 0.00 H new ATOM 463 N ILE A 33 2.377 -7.830 -0.940 1.00 0.00 N ATOM 464 CA ILE A 33 2.877 -9.191 -0.866 1.00 0.00 C ATOM 465 C ILE A 33 1.829 -10.158 -0.351 1.00 0.00 C ATOM 466 O ILE A 33 1.284 -9.986 0.739 1.00 0.00 O ATOM 467 CB ILE A 33 4.114 -9.217 0.059 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.778 -10.599 0.116 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.724 -8.748 1.452 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.053 -11.603 0.990 1.00 0.00 C ATOM 0 H ILE A 33 2.375 -7.340 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 33 3.144 -9.512 -1.873 1.00 0.00 H new ATOM 0 HB ILE A 33 4.854 -8.535 -0.361 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.847 -10.998 -0.896 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.798 -10.484 0.483 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.599 -8.768 2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.335 -7.731 1.398 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.957 -9.408 1.857 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.588 -12.552 0.975 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.007 -11.229 2.013 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.041 -11.751 0.612 1.00 0.00 H new ATOM 482 N CYS A 34 1.575 -11.194 -1.128 1.00 0.00 N ATOM 483 CA CYS A 34 0.625 -12.211 -0.732 1.00 0.00 C ATOM 484 C CYS A 34 1.354 -13.258 0.092 1.00 0.00 C ATOM 485 O CYS A 34 1.966 -14.153 -0.470 1.00 0.00 O ATOM 486 CB CYS A 34 0.003 -12.866 -1.961 1.00 0.00 C ATOM 487 SG CYS A 34 -1.051 -14.282 -1.597 1.00 0.00 S ATOM 0 H CYS A 34 2.014 -11.352 -2.035 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.172 -11.756 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.584 -12.120 -2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.801 -13.185 -2.631 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.795 -14.546 -2.630 1.00 0.00 H new ATOM 493 N PRO A 35 1.296 -13.171 1.432 1.00 0.00 N ATOM 494 CA PRO A 35 1.973 -14.109 2.336 1.00 0.00 C ATOM 495 C PRO A 35 1.906 -15.564 1.881 1.00 0.00 C ATOM 496 O PRO A 35 2.660 -16.404 2.371 1.00 0.00 O ATOM 497 CB PRO A 35 1.230 -13.929 3.671 1.00 0.00 C ATOM 498 CG PRO A 35 0.132 -12.948 3.400 1.00 0.00 C ATOM 499 CD PRO A 35 0.559 -12.165 2.194 1.00 0.00 C ATOM 0 HA PRO A 35 3.041 -13.895 2.386 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.827 -14.878 4.025 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.902 -13.559 4.445 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.812 -13.461 3.217 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.023 -12.291 4.256 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.293 -11.773 1.638 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.185 -11.313 2.460 1.00 0.00 H new ATOM 507 N GLU A 36 0.996 -15.869 0.973 1.00 0.00 N ATOM 508 CA GLU A 36 0.830 -17.225 0.495 1.00 0.00 C ATOM 509 C GLU A 36 1.763 -17.506 -0.674 1.00 0.00 C ATOM 510 O GLU A 36 2.713 -18.274 -0.545 1.00 0.00 O ATOM 511 CB GLU A 36 -0.626 -17.450 0.099 1.00 0.00 C ATOM 512 CG GLU A 36 -1.455 -18.120 1.184 1.00 0.00 C ATOM 513 CD GLU A 36 -0.857 -19.436 1.642 1.00 0.00 C ATOM 514 OE1 GLU A 36 -1.024 -20.446 0.927 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.222 -19.455 2.718 1.00 0.00 O ATOM 0 H GLU A 36 0.360 -15.192 0.552 1.00 0.00 H new ATOM 0 HA GLU A 36 1.090 -17.918 1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.078 -16.490 -0.152 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.658 -18.063 -0.802 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.542 -17.448 2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.464 -18.294 0.811 1.00 0.00 H new ATOM 522 N CYS A 37 1.543 -16.832 -1.792 1.00 0.00 N ATOM 523 CA CYS A 37 2.428 -16.994 -2.941 1.00 0.00 C ATOM 524 C CYS A 37 3.535 -15.973 -2.826 1.00 0.00 C ATOM 525 O CYS A 37 4.582 -16.085 -3.456 1.00 0.00 O ATOM 526 CB CYS A 37 1.688 -16.804 -4.272 1.00 0.00 C ATOM 527 SG CYS A 37 0.576 -15.381 -4.319 1.00 0.00 S ATOM 0 H CYS A 37 0.773 -16.177 -1.931 1.00 0.00 H new ATOM 0 HA CYS A 37 2.824 -18.009 -2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.423 -16.700 -5.070 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.113 -17.705 -4.484 1.00 0.00 H new ATOM 0 HG CYS A 37 0.099 -15.163 -3.129 1.00 0.00 H new ATOM 533 N GLY A 38 3.261 -14.968 -2.006 1.00 0.00 N ATOM 534 CA GLY A 38 4.183 -13.895 -1.769 1.00 0.00 C ATOM 535 C GLY A 38 4.385 -13.053 -2.996 1.00 0.00 C ATOM 536 O GLY A 38 5.466 -12.514 -3.232 1.00 0.00 O ATOM 0 H GLY A 38 2.385 -14.885 -1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.813 -13.270 -0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.141 -14.303 -1.446 1.00 0.00 H new ATOM 540 N LEU A 39 3.321 -12.934 -3.771 1.00 0.00 N ATOM 541 CA LEU A 39 3.335 -12.143 -4.983 1.00 0.00 C ATOM 542 C LEU A 39 3.354 -10.665 -4.627 1.00 0.00 C ATOM 543 O LEU A 39 2.773 -10.263 -3.620 1.00 0.00 O ATOM 544 CB LEU A 39 2.091 -12.455 -5.811 1.00 0.00 C ATOM 545 CG LEU A 39 0.866 -11.612 -5.452 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.693 -10.505 -6.462 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.387 -12.461 -5.364 1.00 0.00 C ATOM 0 H LEU A 39 2.426 -13.383 -3.576 1.00 0.00 H new ATOM 0 HA LEU A 39 4.225 -12.386 -5.563 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.324 -12.305 -6.865 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.841 -13.509 -5.686 1.00 0.00 H new ATOM 0 HG LEU A 39 1.029 -11.173 -4.468 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.181 -9.908 -6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.579 -9.870 -6.462 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.555 -10.936 -7.454 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.237 -11.829 -5.107 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.569 -12.941 -6.325 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.257 -13.224 -4.596 1.00 0.00 H new ATOM 559 N VAL A 40 4.036 -9.867 -5.435 1.00 0.00 N ATOM 560 CA VAL A 40 4.135 -8.445 -5.177 1.00 0.00 C ATOM 561 C VAL A 40 3.451 -7.629 -6.266 1.00 0.00 C ATOM 562 O VAL A 40 3.853 -7.661 -7.428 1.00 0.00 O ATOM 563 CB VAL A 40 5.607 -8.006 -5.051 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.713 -6.694 -4.292 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.431 -9.087 -4.365 1.00 0.00 C ATOM 0 H VAL A 40 4.527 -10.182 -6.272 1.00 0.00 H new ATOM 0 HA VAL A 40 3.625 -8.257 -4.232 1.00 0.00 H new ATOM 0 HB VAL A 40 6.005 -7.854 -6.054 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.760 -6.402 -4.214 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.159 -5.920 -4.824 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.296 -6.817 -3.293 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.467 -8.759 -4.285 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.031 -9.272 -3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.385 -10.006 -4.950 1.00 0.00 H new ATOM 575 N VAL A 41 2.420 -6.885 -5.875 1.00 0.00 N ATOM 576 CA VAL A 41 1.685 -6.040 -6.808 1.00 0.00 C ATOM 577 C VAL A 41 1.817 -4.576 -6.415 1.00 0.00 C ATOM 578 O VAL A 41 1.708 -4.230 -5.239 1.00 0.00 O ATOM 579 CB VAL A 41 0.178 -6.372 -6.854 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.560 -5.426 -7.789 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.055 -7.809 -7.270 1.00 0.00 C ATOM 0 H VAL A 41 2.075 -6.851 -4.916 1.00 0.00 H new ATOM 0 HA VAL A 41 2.120 -6.229 -7.789 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.217 -6.241 -5.847 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.620 -5.682 -7.803 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.439 -4.401 -7.439 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.151 -5.517 -8.795 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.126 -8.012 -7.293 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.367 -7.974 -8.261 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.426 -8.477 -6.555 1.00 0.00 H new