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 134:sc= -1.78 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -8.96! C(o=-21!,f=-23!) USER MOD Set 1.3: A 34 CYS SG : rot 156:sc= -5.85! USER MOD Set 1.4: A 37 CYS SG : rot -40:sc= -4.26! USER MOD Single : A 17 ASN : amide:sc= -0.09 X(o=-0.09,f=0) USER MOD Single : A 32 MET CE :methyl -125:sc= 0 (180deg=-0.36) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.690 -11.791 -3.032 1.00 0.00 N ATOM 199 CA CYS A 15 -5.003 -12.583 -4.044 1.00 0.00 C ATOM 200 C CYS A 15 -6.007 -13.306 -4.939 1.00 0.00 C ATOM 201 O CYS A 15 -6.988 -13.865 -4.452 1.00 0.00 O ATOM 202 CB CYS A 15 -4.086 -13.605 -3.373 1.00 0.00 C ATOM 203 SG CYS A 15 -3.056 -14.549 -4.520 1.00 0.00 S ATOM 0 HA CYS A 15 -4.408 -11.909 -4.660 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.439 -13.086 -2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.697 -14.299 -2.796 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.833 -14.581 -4.080 1.00 0.00 H new ATOM 209 N PRO A 16 -5.775 -13.311 -6.264 1.00 0.00 N ATOM 210 CA PRO A 16 -6.671 -13.979 -7.213 1.00 0.00 C ATOM 211 C PRO A 16 -6.761 -15.479 -6.957 1.00 0.00 C ATOM 212 O PRO A 16 -7.745 -16.122 -7.327 1.00 0.00 O ATOM 213 CB PRO A 16 -6.025 -13.706 -8.577 1.00 0.00 C ATOM 214 CG PRO A 16 -4.606 -13.371 -8.272 1.00 0.00 C ATOM 215 CD PRO A 16 -4.630 -12.677 -6.943 1.00 0.00 C ATOM 0 HA PRO A 16 -7.694 -13.611 -7.135 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.094 -14.578 -9.228 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.523 -12.884 -9.092 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.991 -14.270 -8.233 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.181 -12.727 -9.042 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.701 -12.825 -6.393 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.769 -11.601 -7.051 1.00 0.00 H new ATOM 223 N ASN A 17 -5.732 -16.035 -6.326 1.00 0.00 N ATOM 224 CA ASN A 17 -5.698 -17.461 -6.026 1.00 0.00 C ATOM 225 C ASN A 17 -5.644 -17.715 -4.520 1.00 0.00 C ATOM 226 O ASN A 17 -5.747 -18.857 -4.075 1.00 0.00 O ATOM 227 CB ASN A 17 -4.490 -18.112 -6.704 1.00 0.00 C ATOM 228 CG ASN A 17 -4.861 -18.816 -7.994 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.365 -18.474 -9.067 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.738 -19.808 -7.895 1.00 0.00 N ATOM 0 H ASN A 17 -4.910 -15.519 -6.012 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.616 -17.904 -6.412 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.739 -17.350 -6.912 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.035 -18.829 -6.020 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.025 -20.320 -8.729 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.124 -20.058 -6.985 1.00 0.00 H new ATOM 237 N HIS A 18 -5.486 -16.650 -3.734 1.00 0.00 N ATOM 238 CA HIS A 18 -5.424 -16.787 -2.284 1.00 0.00 C ATOM 239 C HIS A 18 -6.317 -15.769 -1.583 1.00 0.00 C ATOM 240 O HIS A 18 -5.840 -14.744 -1.095 1.00 0.00 O ATOM 241 CB HIS A 18 -3.992 -16.628 -1.784 1.00 0.00 C ATOM 242 CG HIS A 18 -3.074 -17.749 -2.157 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.858 -17.545 -2.766 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.178 -19.084 -1.965 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.249 -18.706 -2.930 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.029 -19.656 -2.454 1.00 0.00 N ATOM 0 H HIS A 18 -5.400 -15.693 -4.075 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.783 -17.788 -2.045 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.585 -15.696 -2.177 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.008 -16.535 -0.698 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.484 -16.639 -3.047 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.009 -19.603 -1.512 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.277 -18.852 -3.378 1.00 0.00 H new ATOM 255 N PRO A 19 -7.626 -16.045 -1.501 1.00 0.00 N ATOM 256 CA PRO A 19 -8.563 -15.148 -0.830 1.00 0.00 C ATOM 257 C PRO A 19 -8.158 -14.918 0.617 1.00 0.00 C ATOM 258 O PRO A 19 -8.309 -13.820 1.154 1.00 0.00 O ATOM 259 CB PRO A 19 -9.908 -15.885 -0.911 1.00 0.00 C ATOM 260 CG PRO A 19 -9.565 -17.300 -1.235 1.00 0.00 C ATOM 261 CD PRO A 19 -8.286 -17.250 -2.022 1.00 0.00 C ATOM 0 HA PRO A 19 -8.597 -14.161 -1.291 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.450 -15.818 0.032 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.549 -15.450 -1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.440 -17.889 -0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.360 -17.771 -1.813 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.680 -18.142 -1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.474 -17.177 -3.093 1.00 0.00 H new ATOM 269 N ASP A 20 -7.637 -15.969 1.244 1.00 0.00 N ATOM 270 CA ASP A 20 -7.201 -15.897 2.629 1.00 0.00 C ATOM 271 C ASP A 20 -5.967 -15.007 2.776 1.00 0.00 C ATOM 272 O ASP A 20 -5.928 -14.132 3.642 1.00 0.00 O ATOM 273 CB ASP A 20 -6.902 -17.299 3.165 1.00 0.00 C ATOM 274 CG ASP A 20 -7.898 -17.741 4.218 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.046 -17.249 4.192 1.00 0.00 O ATOM 276 OD2 ASP A 20 -7.532 -18.578 5.068 1.00 0.00 O ATOM 0 H ASP A 20 -7.507 -16.883 0.810 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.010 -15.456 3.212 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.911 -18.010 2.339 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.898 -17.316 3.589 1.00 0.00 H new ATOM 281 N ALA A 21 -4.960 -15.230 1.933 1.00 0.00 N ATOM 282 CA ALA A 21 -3.738 -14.432 1.997 1.00 0.00 C ATOM 283 C ALA A 21 -3.985 -13.013 1.507 1.00 0.00 C ATOM 284 O ALA A 21 -3.800 -12.702 0.328 1.00 0.00 O ATOM 285 CB ALA A 21 -2.609 -15.082 1.218 1.00 0.00 C ATOM 0 H ALA A 21 -4.965 -15.947 1.207 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.435 -14.382 3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.715 -14.462 1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.400 -16.067 1.634 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.900 -15.184 0.173 1.00 0.00 H new ATOM 291 N ILE A 22 -4.435 -12.182 2.437 1.00 0.00 N ATOM 292 CA ILE A 22 -4.751 -10.789 2.154 1.00 0.00 C ATOM 293 C ILE A 22 -3.498 -9.977 1.824 1.00 0.00 C ATOM 294 O ILE A 22 -3.018 -9.204 2.652 1.00 0.00 O ATOM 295 CB ILE A 22 -5.484 -10.123 3.334 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.507 -11.084 3.946 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.164 -8.848 2.867 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.036 -11.726 5.235 1.00 0.00 C ATOM 0 H ILE A 22 -4.591 -12.454 3.408 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.407 -10.797 1.283 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.754 -9.872 4.103 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.434 -10.543 4.136 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.737 -11.866 3.223 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.680 -8.382 3.707 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.416 -8.159 2.474 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.885 -9.086 2.085 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.810 -12.394 5.613 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.126 -12.295 5.047 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.833 -10.951 5.974 1.00 0.00 H new ATOM 310 N LEU A 23 -2.980 -10.171 0.598 1.00 0.00 N ATOM 311 CA LEU A 23 -1.777 -9.464 0.126 1.00 0.00 C ATOM 312 C LEU A 23 -1.447 -8.292 1.032 1.00 0.00 C ATOM 313 O LEU A 23 -2.195 -7.324 1.115 1.00 0.00 O ATOM 314 CB LEU A 23 -1.950 -8.962 -1.310 1.00 0.00 C ATOM 315 CG LEU A 23 -1.485 -9.928 -2.397 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.663 -10.740 -2.915 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.810 -9.175 -3.532 1.00 0.00 C ATOM 0 H LEU A 23 -3.378 -10.814 -0.086 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.955 -10.180 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.003 -8.735 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.402 -8.026 -1.419 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.754 -10.612 -1.965 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.320 -11.426 -3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.101 -11.309 -2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.413 -10.068 -3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.486 -9.882 -4.296 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.514 -8.467 -3.968 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.055 -8.636 -3.147 1.00 0.00 H new ATOM 329 N VAL A 24 -0.349 -8.394 1.738 1.00 0.00 N ATOM 330 CA VAL A 24 0.038 -7.349 2.659 1.00 0.00 C ATOM 331 C VAL A 24 0.726 -6.202 1.946 1.00 0.00 C ATOM 332 O VAL A 24 1.211 -6.346 0.828 1.00 0.00 O ATOM 333 CB VAL A 24 0.926 -7.907 3.773 1.00 0.00 C ATOM 334 CG1 VAL A 24 0.976 -6.948 4.951 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.405 -9.275 4.191 1.00 0.00 C ATOM 0 H VAL A 24 0.292 -9.186 1.695 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.873 -6.956 3.110 1.00 0.00 H new ATOM 0 HB VAL A 24 1.946 -8.018 3.404 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.613 -7.364 5.732 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.381 -5.991 4.624 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.030 -6.801 5.343 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.035 -9.677 4.985 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.619 -9.179 4.553 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.426 -9.949 3.335 1.00 0.00 H new ATOM 345 N GLU A 25 0.742 -5.062 2.610 1.00 0.00 N ATOM 346 CA GLU A 25 1.337 -3.867 2.071 1.00 0.00 C ATOM 347 C GLU A 25 2.827 -3.904 2.270 1.00 0.00 C ATOM 348 O GLU A 25 3.319 -4.134 3.373 1.00 0.00 O ATOM 349 CB GLU A 25 0.743 -2.621 2.731 1.00 0.00 C ATOM 350 CG GLU A 25 -0.652 -2.276 2.235 1.00 0.00 C ATOM 351 CD GLU A 25 -0.637 -1.577 0.890 1.00 0.00 C ATOM 352 OE1 GLU A 25 -0.398 -0.351 0.861 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.859 -2.256 -0.135 1.00 0.00 O ATOM 0 H GLU A 25 0.340 -4.944 3.540 1.00 0.00 H new ATOM 0 HA GLU A 25 1.122 -3.821 1.003 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.709 -2.773 3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.404 -1.774 2.549 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.243 -3.189 2.159 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.146 -1.637 2.967 1.00 0.00 H new ATOM 446 N MET A 32 2.574 -5.220 -2.823 1.00 0.00 N ATOM 447 CA MET A 32 1.613 -6.004 -2.079 1.00 0.00 C ATOM 448 C MET A 32 1.956 -7.485 -2.172 1.00 0.00 C ATOM 449 O MET A 32 1.932 -8.079 -3.238 1.00 0.00 O ATOM 450 CB MET A 32 0.248 -5.728 -2.658 1.00 0.00 C ATOM 451 CG MET A 32 -0.287 -4.356 -2.294 1.00 0.00 C ATOM 452 SD MET A 32 -2.039 -4.167 -2.677 1.00 0.00 S ATOM 453 CE MET A 32 -2.781 -5.088 -1.332 1.00 0.00 C ATOM 0 HA MET A 32 1.630 -5.732 -1.024 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.296 -5.816 -3.743 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.450 -6.488 -2.307 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.131 -4.181 -1.230 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.282 -3.595 -2.829 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.442 -5.855 -1.737 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.998 -5.560 -0.739 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.356 -4.410 -0.701 1.00 0.00 H new ATOM 463 N ILE A 33 2.343 -8.055 -1.059 1.00 0.00 N ATOM 464 CA ILE A 33 2.772 -9.434 -1.017 1.00 0.00 C ATOM 465 C ILE A 33 1.697 -10.376 -0.497 1.00 0.00 C ATOM 466 O ILE A 33 1.189 -10.206 0.609 1.00 0.00 O ATOM 467 CB ILE A 33 4.029 -9.516 -0.124 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.070 -10.466 -0.704 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.657 -9.922 1.287 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.623 -11.897 -0.721 1.00 0.00 C ATOM 0 H ILE A 33 2.370 -7.579 -0.157 1.00 0.00 H new ATOM 0 HA ILE A 33 2.989 -9.756 -2.035 1.00 0.00 H new ATOM 0 HB ILE A 33 4.475 -8.522 -0.092 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.309 -10.155 -1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.988 -10.386 -0.122 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.557 -9.974 1.900 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.973 -9.186 1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.173 -10.899 1.269 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.411 -12.519 -1.146 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.411 -12.224 0.297 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.721 -11.989 -1.326 1.00 0.00 H new ATOM 482 N CYS A 34 1.393 -11.403 -1.278 1.00 0.00 N ATOM 483 CA CYS A 34 0.433 -12.395 -0.851 1.00 0.00 C ATOM 484 C CYS A 34 1.188 -13.467 -0.091 1.00 0.00 C ATOM 485 O CYS A 34 1.775 -14.344 -0.704 1.00 0.00 O ATOM 486 CB CYS A 34 -0.279 -13.027 -2.044 1.00 0.00 C ATOM 487 SG CYS A 34 -1.376 -14.397 -1.616 1.00 0.00 S ATOM 0 H CYS A 34 1.796 -11.565 -2.201 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.324 -11.922 -0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.859 -12.258 -2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.470 -13.384 -2.751 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.282 -14.532 -2.539 1.00 0.00 H new ATOM 493 N PRO A 35 1.195 -13.414 1.250 1.00 0.00 N ATOM 494 CA PRO A 35 1.913 -14.379 2.087 1.00 0.00 C ATOM 495 C PRO A 35 1.754 -15.831 1.640 1.00 0.00 C ATOM 496 O PRO A 35 2.497 -16.703 2.087 1.00 0.00 O ATOM 497 CB PRO A 35 1.302 -14.175 3.486 1.00 0.00 C ATOM 498 CG PRO A 35 0.185 -13.198 3.308 1.00 0.00 C ATOM 499 CD PRO A 35 0.510 -12.415 2.071 1.00 0.00 C ATOM 0 HA PRO A 35 2.988 -14.206 2.039 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.935 -15.117 3.893 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.046 -13.794 4.185 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.770 -13.713 3.204 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.100 -12.541 4.174 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.386 -12.031 1.584 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.147 -11.557 2.287 1.00 0.00 H new ATOM 507 N GLU A 36 0.789 -16.096 0.775 1.00 0.00 N ATOM 508 CA GLU A 36 0.547 -17.448 0.310 1.00 0.00 C ATOM 509 C GLU A 36 1.369 -17.764 -0.933 1.00 0.00 C ATOM 510 O GLU A 36 2.267 -18.598 -0.889 1.00 0.00 O ATOM 511 CB GLU A 36 -0.942 -17.638 0.040 1.00 0.00 C ATOM 512 CG GLU A 36 -1.711 -18.170 1.235 1.00 0.00 C ATOM 513 CD GLU A 36 -1.505 -19.655 1.444 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.478 -20.034 2.046 1.00 0.00 O ATOM 515 OE2 GLU A 36 -2.371 -20.438 1.005 1.00 0.00 O ATOM 0 H GLU A 36 0.163 -15.393 0.382 1.00 0.00 H new ATOM 0 HA GLU A 36 0.860 -18.144 1.089 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.373 -16.684 -0.264 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.067 -18.325 -0.797 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.399 -17.634 2.131 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.774 -17.970 1.097 1.00 0.00 H new ATOM 522 N CYS A 37 1.123 -17.052 -2.020 1.00 0.00 N ATOM 523 CA CYS A 37 1.908 -17.250 -3.237 1.00 0.00 C ATOM 524 C CYS A 37 3.072 -16.288 -3.190 1.00 0.00 C ATOM 525 O CYS A 37 4.114 -16.486 -3.813 1.00 0.00 O ATOM 526 CB CYS A 37 1.071 -16.989 -4.493 1.00 0.00 C ATOM 527 SG CYS A 37 0.258 -15.376 -4.513 1.00 0.00 S ATOM 0 H CYS A 37 0.397 -16.339 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 37 2.251 -18.283 -3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.714 -17.071 -5.369 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.313 -17.767 -4.580 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.196 -15.104 -3.325 1.00 0.00 H new ATOM 533 N GLY A 38 2.854 -15.242 -2.413 1.00 0.00 N ATOM 534 CA GLY A 38 3.824 -14.214 -2.212 1.00 0.00 C ATOM 535 C GLY A 38 3.997 -13.332 -3.426 1.00 0.00 C ATOM 536 O GLY A 38 5.105 -12.898 -3.745 1.00 0.00 O ATOM 0 H GLY A 38 1.983 -15.093 -1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.527 -13.601 -1.361 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.782 -14.668 -1.958 1.00 0.00 H new ATOM 540 N LEU A 39 2.886 -13.065 -4.098 1.00 0.00 N ATOM 541 CA LEU A 39 2.884 -12.226 -5.284 1.00 0.00 C ATOM 542 C LEU A 39 2.981 -10.763 -4.890 1.00 0.00 C ATOM 543 O LEU A 39 2.463 -10.367 -3.846 1.00 0.00 O ATOM 544 CB LEU A 39 1.611 -12.465 -6.105 1.00 0.00 C ATOM 545 CG LEU A 39 0.391 -11.637 -5.674 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.055 -10.592 -6.725 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.805 -12.532 -5.415 1.00 0.00 C ATOM 0 H LEU A 39 1.967 -13.422 -3.837 1.00 0.00 H new ATOM 0 HA LEU A 39 3.748 -12.486 -5.895 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.826 -12.248 -7.151 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.352 -13.522 -6.045 1.00 0.00 H new ATOM 0 HG LEU A 39 0.641 -11.125 -4.745 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.812 -10.016 -6.401 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.906 -9.924 -6.858 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.170 -11.086 -7.670 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.656 -11.923 -5.111 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.055 -13.077 -6.325 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.564 -13.240 -4.622 1.00 0.00 H new ATOM 559 N VAL A 40 3.662 -9.983 -5.719 1.00 0.00 N ATOM 560 CA VAL A 40 3.853 -8.568 -5.464 1.00 0.00 C ATOM 561 C VAL A 40 3.081 -7.721 -6.469 1.00 0.00 C ATOM 562 O VAL A 40 3.375 -7.745 -7.664 1.00 0.00 O ATOM 563 CB VAL A 40 5.345 -8.202 -5.533 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.553 -6.726 -5.246 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.146 -9.061 -4.568 1.00 0.00 C ATOM 0 H VAL A 40 4.094 -10.314 -6.582 1.00 0.00 H new ATOM 0 HA VAL A 40 3.475 -8.361 -4.463 1.00 0.00 H new ATOM 0 HB VAL A 40 5.701 -8.399 -6.544 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.616 -6.491 -5.300 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.012 -6.132 -5.983 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.181 -6.493 -4.248 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.200 -8.790 -4.629 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.787 -8.898 -3.552 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.026 -10.112 -4.831 1.00 0.00 H new ATOM 575 N VAL A 41 2.108 -6.958 -5.982 1.00 0.00 N ATOM 576 CA VAL A 41 1.323 -6.093 -6.858 1.00 0.00 C ATOM 577 C VAL A 41 1.583 -4.630 -6.533 1.00 0.00 C ATOM 578 O VAL A 41 1.755 -4.274 -5.374 1.00 0.00 O ATOM 579 CB VAL A 41 -0.198 -6.323 -6.758 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.855 -6.094 -8.108 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.537 -7.703 -6.244 1.00 0.00 C ATOM 0 H VAL A 41 1.845 -6.920 -4.997 1.00 0.00 H new ATOM 0 HA VAL A 41 1.643 -6.346 -7.869 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.585 -5.603 -6.037 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.929 -6.260 -8.023 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.671 -5.070 -8.433 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.438 -6.787 -8.838 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.620 -7.816 -6.192 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.126 -8.454 -6.919 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.110 -7.836 -5.250 1.00 0.00 H new