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 -149:sc= -1.92 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -8.03! C(o=-18!,f=-22!) USER MOD Set 1.3: A 34 CYS SG : rot 173:sc= -4.69! USER MOD Set 1.4: A 37 CYS SG : rot -70:sc= -3.31 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 32 MET CE :methyl -109:sc= -2.87 (180deg=-5.36!) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.621 -11.669 -2.958 1.00 0.00 N ATOM 199 CA CYS A 15 -4.944 -12.412 -4.013 1.00 0.00 C ATOM 200 C CYS A 15 -5.956 -13.057 -4.956 1.00 0.00 C ATOM 201 O CYS A 15 -6.945 -13.637 -4.507 1.00 0.00 O ATOM 202 CB CYS A 15 -4.047 -13.493 -3.404 1.00 0.00 C ATOM 203 SG CYS A 15 -2.874 -14.232 -4.563 1.00 0.00 S ATOM 0 HA CYS A 15 -4.332 -11.713 -4.582 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.492 -13.061 -2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.677 -14.281 -2.992 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.652 -15.468 -4.226 1.00 0.00 H new ATOM 209 N PRO A 16 -5.723 -12.975 -6.277 1.00 0.00 N ATOM 210 CA PRO A 16 -6.625 -13.566 -7.269 1.00 0.00 C ATOM 211 C PRO A 16 -6.760 -15.074 -7.090 1.00 0.00 C ATOM 212 O PRO A 16 -7.767 -15.668 -7.476 1.00 0.00 O ATOM 213 CB PRO A 16 -5.959 -13.241 -8.613 1.00 0.00 C ATOM 214 CG PRO A 16 -4.540 -12.931 -8.277 1.00 0.00 C ATOM 215 CD PRO A 16 -4.569 -12.314 -6.909 1.00 0.00 C ATOM 0 HA PRO A 16 -7.638 -13.172 -7.183 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.026 -14.084 -9.301 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.443 -12.394 -9.099 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.930 -13.834 -8.286 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.106 -12.246 -9.006 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.646 -12.502 -6.361 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.698 -11.233 -6.956 1.00 0.00 H new ATOM 223 N ASN A 17 -5.740 -15.690 -6.499 1.00 0.00 N ATOM 224 CA ASN A 17 -5.748 -17.128 -6.267 1.00 0.00 C ATOM 225 C ASN A 17 -5.922 -17.433 -4.783 1.00 0.00 C ATOM 226 O ASN A 17 -6.490 -18.461 -4.413 1.00 0.00 O ATOM 227 CB ASN A 17 -4.450 -17.755 -6.782 1.00 0.00 C ATOM 228 CG ASN A 17 -4.653 -18.521 -8.074 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.299 -18.036 -9.002 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.100 -19.727 -8.141 1.00 0.00 N ATOM 0 H ASN A 17 -4.899 -15.215 -6.173 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.590 -17.558 -6.810 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.709 -16.972 -6.940 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.048 -18.427 -6.024 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.203 -20.289 -8.986 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.572 -20.091 -7.348 1.00 0.00 H new ATOM 237 N HIS A 18 -5.430 -16.533 -3.937 1.00 0.00 N ATOM 238 CA HIS A 18 -5.531 -16.710 -2.493 1.00 0.00 C ATOM 239 C HIS A 18 -6.444 -15.663 -1.866 1.00 0.00 C ATOM 240 O HIS A 18 -5.974 -14.669 -1.313 1.00 0.00 O ATOM 241 CB HIS A 18 -4.155 -16.638 -1.840 1.00 0.00 C ATOM 242 CG HIS A 18 -3.197 -17.691 -2.302 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.970 -17.393 -2.852 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.269 -19.041 -2.255 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.324 -18.513 -3.119 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.092 -19.528 -2.768 1.00 0.00 N ATOM 0 H HIS A 18 -4.959 -15.676 -4.226 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.961 -17.697 -2.319 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.722 -15.658 -2.039 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.274 -16.721 -0.760 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.097 -19.626 -1.884 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.337 -18.586 -3.551 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.850 -20.514 -2.863 1.00 0.00 H new ATOM 255 N PRO A 19 -7.768 -15.880 -1.918 1.00 0.00 N ATOM 256 CA PRO A 19 -8.729 -14.952 -1.327 1.00 0.00 C ATOM 257 C PRO A 19 -8.464 -14.769 0.162 1.00 0.00 C ATOM 258 O PRO A 19 -8.674 -13.690 0.717 1.00 0.00 O ATOM 259 CB PRO A 19 -10.089 -15.625 -1.557 1.00 0.00 C ATOM 260 CG PRO A 19 -9.776 -17.050 -1.867 1.00 0.00 C ATOM 261 CD PRO A 19 -8.426 -17.045 -2.527 1.00 0.00 C ATOM 0 HA PRO A 19 -8.672 -13.957 -1.768 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.722 -15.545 -0.673 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.627 -15.153 -2.379 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.764 -17.653 -0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.530 -17.481 -2.526 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.878 -17.967 -2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.506 -16.944 -3.609 1.00 0.00 H new ATOM 269 N ASP A 20 -7.998 -15.840 0.800 1.00 0.00 N ATOM 270 CA ASP A 20 -7.698 -15.817 2.223 1.00 0.00 C ATOM 271 C ASP A 20 -6.427 -15.019 2.509 1.00 0.00 C ATOM 272 O ASP A 20 -6.380 -14.241 3.462 1.00 0.00 O ATOM 273 CB ASP A 20 -7.549 -17.243 2.756 1.00 0.00 C ATOM 274 CG ASP A 20 -8.886 -17.935 2.931 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.873 -17.488 2.311 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.947 -18.927 3.689 1.00 0.00 O ATOM 0 H ASP A 20 -7.820 -16.737 0.348 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.529 -15.328 2.732 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.930 -17.822 2.070 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.027 -17.218 3.713 1.00 0.00 H new ATOM 281 N ALA A 21 -5.399 -15.208 1.682 1.00 0.00 N ATOM 282 CA ALA A 21 -4.144 -14.488 1.872 1.00 0.00 C ATOM 283 C ALA A 21 -4.277 -13.037 1.435 1.00 0.00 C ATOM 284 O ALA A 21 -4.015 -12.693 0.281 1.00 0.00 O ATOM 285 CB ALA A 21 -3.001 -15.164 1.134 1.00 0.00 C ATOM 0 H ALA A 21 -5.411 -15.845 0.885 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.914 -14.506 2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.081 -14.603 1.296 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.877 -16.180 1.508 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.224 -15.195 0.068 1.00 0.00 H new ATOM 291 N ILE A 22 -4.718 -12.215 2.377 1.00 0.00 N ATOM 292 CA ILE A 22 -4.926 -10.796 2.133 1.00 0.00 C ATOM 293 C ILE A 22 -3.605 -10.059 1.925 1.00 0.00 C ATOM 294 O ILE A 22 -3.139 -9.341 2.810 1.00 0.00 O ATOM 295 CB ILE A 22 -5.700 -10.128 3.285 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.865 -11.015 3.737 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.203 -8.765 2.847 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.720 -11.526 5.155 1.00 0.00 C ATOM 0 H ILE A 22 -4.941 -12.512 3.327 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.518 -10.727 1.220 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.027 -9.997 4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.794 -10.450 3.656 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.948 -11.865 3.060 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.749 -8.298 3.667 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.357 -8.136 2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.865 -8.880 1.989 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.580 -12.147 5.408 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.808 -12.118 5.237 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.667 -10.682 5.842 1.00 0.00 H new ATOM 310 N LEU A 23 -3.011 -10.262 0.740 1.00 0.00 N ATOM 311 CA LEU A 23 -1.734 -9.633 0.374 1.00 0.00 C ATOM 312 C LEU A 23 -1.387 -8.495 1.318 1.00 0.00 C ATOM 313 O LEU A 23 -2.065 -7.479 1.366 1.00 0.00 O ATOM 314 CB LEU A 23 -1.768 -9.115 -1.064 1.00 0.00 C ATOM 315 CG LEU A 23 -1.409 -10.154 -2.123 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.640 -10.540 -2.928 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.300 -9.644 -3.034 1.00 0.00 C ATOM 0 H LEU A 23 -3.399 -10.863 0.013 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.964 -10.400 0.455 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.766 -8.731 -1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.079 -8.275 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.039 -11.045 -1.616 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.366 -11.282 -3.679 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.394 -10.959 -2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.044 -9.656 -3.422 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.063 -10.403 -3.779 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.630 -8.734 -3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.589 -9.429 -2.440 1.00 0.00 H new ATOM 329 N VAL A 24 -0.345 -8.685 2.088 1.00 0.00 N ATOM 330 CA VAL A 24 0.058 -7.683 3.047 1.00 0.00 C ATOM 331 C VAL A 24 0.867 -6.583 2.385 1.00 0.00 C ATOM 332 O VAL A 24 1.353 -6.734 1.266 1.00 0.00 O ATOM 333 CB VAL A 24 0.835 -8.324 4.198 1.00 0.00 C ATOM 334 CG1 VAL A 24 0.885 -7.394 5.401 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.189 -9.655 4.556 1.00 0.00 C ATOM 0 H VAL A 24 0.239 -9.521 2.071 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.842 -7.225 3.458 1.00 0.00 H new ATOM 0 HB VAL A 24 1.864 -8.502 3.885 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.443 -7.871 6.207 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.378 -6.463 5.121 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.129 -7.181 5.738 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.738 -10.117 5.376 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.844 -9.488 4.860 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.210 -10.314 3.688 1.00 0.00 H new ATOM 345 N GLU A 25 0.985 -5.469 3.083 1.00 0.00 N ATOM 346 CA GLU A 25 1.693 -4.333 2.585 1.00 0.00 C ATOM 347 C GLU A 25 3.172 -4.545 2.741 1.00 0.00 C ATOM 348 O GLU A 25 3.654 -4.949 3.800 1.00 0.00 O ATOM 349 CB GLU A 25 1.250 -3.059 3.306 1.00 0.00 C ATOM 350 CG GLU A 25 0.314 -2.193 2.476 1.00 0.00 C ATOM 351 CD GLU A 25 0.669 -0.720 2.542 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.862 -0.390 2.379 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.247 0.102 2.756 1.00 0.00 O ATOM 0 H GLU A 25 0.587 -5.339 4.013 1.00 0.00 H new ATOM 0 HA GLU A 25 1.465 -4.214 1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.752 -3.331 4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.131 -2.476 3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.344 -2.524 1.438 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.709 -2.332 2.825 1.00 0.00 H new ATOM 446 N MET A 32 2.554 -5.198 -2.318 1.00 0.00 N ATOM 447 CA MET A 32 1.652 -6.128 -1.645 1.00 0.00 C ATOM 448 C MET A 32 2.091 -7.582 -1.804 1.00 0.00 C ATOM 449 O MET A 32 2.215 -8.100 -2.909 1.00 0.00 O ATOM 450 CB MET A 32 0.242 -5.944 -2.187 1.00 0.00 C ATOM 451 CG MET A 32 -0.332 -4.563 -1.912 1.00 0.00 C ATOM 452 SD MET A 32 -2.134 -4.536 -1.949 1.00 0.00 S ATOM 453 CE MET A 32 -2.518 -5.692 -0.637 1.00 0.00 C ATOM 0 HA MET A 32 1.677 -5.903 -0.579 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.248 -6.120 -3.263 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.411 -6.696 -1.744 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.012 -4.219 -0.937 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.053 -3.861 -2.652 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.920 -6.609 -1.067 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.611 -5.921 -0.077 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.256 -5.251 0.032 1.00 0.00 H new ATOM 463 N ILE A 33 2.363 -8.213 -0.680 1.00 0.00 N ATOM 464 CA ILE A 33 2.838 -9.586 -0.628 1.00 0.00 C ATOM 465 C ILE A 33 1.740 -10.551 -0.199 1.00 0.00 C ATOM 466 O ILE A 33 1.135 -10.384 0.853 1.00 0.00 O ATOM 467 CB ILE A 33 4.007 -9.615 0.375 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.933 -10.806 0.163 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.487 -9.585 1.800 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.213 -12.110 0.002 1.00 0.00 C ATOM 0 H ILE A 33 2.260 -7.782 0.239 1.00 0.00 H new ATOM 0 HA ILE A 33 3.157 -9.909 -1.619 1.00 0.00 H new ATOM 0 HB ILE A 33 4.602 -8.719 0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.543 -10.627 -0.722 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.614 -10.880 1.010 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.327 -9.606 2.494 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.909 -8.674 1.957 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.851 -10.453 1.974 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.938 -12.910 -0.145 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.624 -12.313 0.896 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.552 -12.056 -0.863 1.00 0.00 H new ATOM 482 N CYS A 34 1.506 -11.583 -0.998 1.00 0.00 N ATOM 483 CA CYS A 34 0.510 -12.581 -0.651 1.00 0.00 C ATOM 484 C CYS A 34 1.188 -13.686 0.128 1.00 0.00 C ATOM 485 O CYS A 34 1.790 -14.560 -0.471 1.00 0.00 O ATOM 486 CB CYS A 34 -0.140 -13.182 -1.891 1.00 0.00 C ATOM 487 SG CYS A 34 -1.465 -14.353 -1.522 1.00 0.00 S ATOM 0 H CYS A 34 1.988 -11.748 -1.882 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.268 -12.099 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.540 -12.377 -2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.624 -13.686 -2.483 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.054 -14.704 -2.627 1.00 0.00 H new ATOM 493 N PRO A 35 1.094 -13.671 1.468 1.00 0.00 N ATOM 494 CA PRO A 35 1.721 -14.680 2.329 1.00 0.00 C ATOM 495 C PRO A 35 1.559 -16.111 1.823 1.00 0.00 C ATOM 496 O PRO A 35 2.239 -17.020 2.296 1.00 0.00 O ATOM 497 CB PRO A 35 1.002 -14.502 3.680 1.00 0.00 C ATOM 498 CG PRO A 35 -0.077 -13.495 3.442 1.00 0.00 C ATOM 499 CD PRO A 35 0.364 -12.682 2.260 1.00 0.00 C ATOM 0 HA PRO A 35 2.800 -14.535 2.374 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.584 -15.447 4.027 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.694 -14.158 4.448 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -1.030 -13.985 3.244 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.220 -12.863 4.318 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.482 -12.265 1.713 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.998 -11.845 2.554 1.00 0.00 H new ATOM 507 N GLU A 36 0.658 -16.315 0.873 1.00 0.00 N ATOM 508 CA GLU A 36 0.412 -17.640 0.334 1.00 0.00 C ATOM 509 C GLU A 36 1.348 -17.941 -0.826 1.00 0.00 C ATOM 510 O GLU A 36 2.226 -18.789 -0.719 1.00 0.00 O ATOM 511 CB GLU A 36 -1.042 -17.756 -0.106 1.00 0.00 C ATOM 512 CG GLU A 36 -1.971 -18.218 1.000 1.00 0.00 C ATOM 513 CD GLU A 36 -1.916 -19.714 1.219 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.846 -20.218 1.620 1.00 0.00 O ATOM 515 OE2 GLU A 36 -2.944 -20.382 0.988 1.00 0.00 O ATOM 0 H GLU A 36 0.086 -15.578 0.461 1.00 0.00 H new ATOM 0 HA GLU A 36 0.607 -18.374 1.116 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.381 -16.788 -0.474 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.107 -18.455 -0.940 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.708 -17.709 1.927 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.993 -17.928 0.756 1.00 0.00 H new ATOM 522 N CYS A 37 1.214 -17.194 -1.910 1.00 0.00 N ATOM 523 CA CYS A 37 2.106 -17.368 -3.052 1.00 0.00 C ATOM 524 C CYS A 37 3.274 -16.432 -2.870 1.00 0.00 C ATOM 525 O CYS A 37 4.344 -16.615 -3.442 1.00 0.00 O ATOM 526 CB CYS A 37 1.402 -17.061 -4.382 1.00 0.00 C ATOM 527 SG CYS A 37 0.387 -15.563 -4.368 1.00 0.00 S ATOM 0 H CYS A 37 0.506 -16.469 -2.026 1.00 0.00 H new ATOM 0 HA CYS A 37 2.432 -18.407 -3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.156 -16.966 -5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.771 -17.909 -4.649 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.664 -15.758 -3.628 1.00 0.00 H new ATOM 533 N GLY A 38 3.023 -15.424 -2.054 1.00 0.00 N ATOM 534 CA GLY A 38 3.990 -14.416 -1.745 1.00 0.00 C ATOM 535 C GLY A 38 4.267 -13.527 -2.929 1.00 0.00 C ATOM 536 O GLY A 38 5.405 -13.130 -3.182 1.00 0.00 O ATOM 0 H GLY A 38 2.126 -15.291 -1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.632 -13.811 -0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.917 -14.889 -1.420 1.00 0.00 H new ATOM 540 N LEU A 39 3.205 -13.229 -3.656 1.00 0.00 N ATOM 541 CA LEU A 39 3.284 -12.395 -4.838 1.00 0.00 C ATOM 542 C LEU A 39 3.336 -10.927 -4.457 1.00 0.00 C ATOM 543 O LEU A 39 2.706 -10.507 -3.486 1.00 0.00 O ATOM 544 CB LEU A 39 2.081 -12.661 -5.754 1.00 0.00 C ATOM 545 CG LEU A 39 0.887 -11.711 -5.575 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.730 -10.820 -6.791 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.393 -12.488 -5.318 1.00 0.00 C ATOM 0 H LEU A 39 2.264 -13.559 -3.442 1.00 0.00 H new ATOM 0 HA LEU A 39 4.200 -12.644 -5.374 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.416 -12.603 -6.790 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.738 -13.682 -5.586 1.00 0.00 H new ATOM 0 HG LEU A 39 1.083 -11.083 -4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.121 -10.154 -6.647 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.635 -10.228 -6.928 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.562 -11.436 -7.674 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.223 -11.792 -5.195 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.594 -13.147 -6.163 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.281 -13.083 -4.412 1.00 0.00 H new ATOM 559 N VAL A 40 4.099 -10.168 -5.225 1.00 0.00 N ATOM 560 CA VAL A 40 4.260 -8.749 -4.995 1.00 0.00 C ATOM 561 C VAL A 40 3.462 -7.961 -6.023 1.00 0.00 C ATOM 562 O VAL A 40 3.785 -7.978 -7.211 1.00 0.00 O ATOM 563 CB VAL A 40 5.745 -8.357 -5.082 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.936 -6.887 -4.769 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.572 -9.221 -4.146 1.00 0.00 C ATOM 0 H VAL A 40 4.623 -10.522 -6.025 1.00 0.00 H new ATOM 0 HA VAL A 40 3.891 -8.516 -3.996 1.00 0.00 H new ATOM 0 HB VAL A 40 6.087 -8.527 -6.103 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.994 -6.635 -4.837 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.373 -6.287 -5.484 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.578 -6.680 -3.760 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.621 -8.934 -4.217 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.226 -9.082 -3.122 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.463 -10.269 -4.426 1.00 0.00 H new ATOM 575 N VAL A 41 2.422 -7.265 -5.573 1.00 0.00 N ATOM 576 CA VAL A 41 1.600 -6.479 -6.481 1.00 0.00 C ATOM 577 C VAL A 41 1.826 -4.989 -6.265 1.00 0.00 C ATOM 578 O VAL A 41 1.825 -4.507 -5.132 1.00 0.00 O ATOM 579 CB VAL A 41 0.083 -6.744 -6.330 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.614 -6.599 -7.674 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.210 -8.105 -5.735 1.00 0.00 C ATOM 0 H VAL A 41 2.132 -7.230 -4.596 1.00 0.00 H new ATOM 0 HA VAL A 41 1.909 -6.788 -7.480 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.305 -5.998 -5.636 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.681 -6.788 -7.553 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.466 -5.588 -8.054 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.196 -7.317 -8.380 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.288 -8.241 -5.650 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.204 -8.881 -6.379 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.243 -8.175 -4.746 1.00 0.00 H new