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 147:sc= -0.324 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -5.98! C(o=-8.8!,f=-10!) USER MOD Set 1.3: A 34 CYS SG : rot 80:sc= 0.103 USER MOD Set 1.4: A 37 CYS SG : rot -46:sc= -2.56! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl 148:sc= -0.358 (180deg=-2.03) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.746 -11.667 -2.846 1.00 0.00 N ATOM 199 CA CYS A 15 -5.103 -12.470 -3.875 1.00 0.00 C ATOM 200 C CYS A 15 -6.134 -13.253 -4.691 1.00 0.00 C ATOM 201 O CYS A 15 -7.035 -13.876 -4.131 1.00 0.00 O ATOM 202 CB CYS A 15 -4.102 -13.432 -3.241 1.00 0.00 C ATOM 203 SG CYS A 15 -3.147 -14.390 -4.436 1.00 0.00 S ATOM 0 HA CYS A 15 -4.577 -11.795 -4.550 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.415 -12.864 -2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.638 -14.118 -2.586 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.954 -14.605 -3.966 1.00 0.00 H new ATOM 209 N PRO A 16 -6.011 -13.232 -6.030 1.00 0.00 N ATOM 210 CA PRO A 16 -6.935 -13.944 -6.920 1.00 0.00 C ATOM 211 C PRO A 16 -6.839 -15.454 -6.753 1.00 0.00 C ATOM 212 O PRO A 16 -7.810 -16.178 -6.966 1.00 0.00 O ATOM 213 CB PRO A 16 -6.477 -13.532 -8.322 1.00 0.00 C ATOM 214 CG PRO A 16 -5.054 -13.129 -8.152 1.00 0.00 C ATOM 215 CD PRO A 16 -4.964 -12.517 -6.784 1.00 0.00 C ATOM 0 HA PRO A 16 -7.975 -13.695 -6.711 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.573 -14.357 -9.028 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.078 -12.709 -8.709 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.391 -13.989 -8.240 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.755 -12.416 -8.920 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.978 -12.661 -6.342 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.148 -11.443 -6.810 1.00 0.00 H new ATOM 223 N ASN A 17 -5.657 -15.922 -6.368 1.00 0.00 N ATOM 224 CA ASN A 17 -5.429 -17.344 -6.170 1.00 0.00 C ATOM 225 C ASN A 17 -5.542 -17.708 -4.693 1.00 0.00 C ATOM 226 O ASN A 17 -5.679 -18.880 -4.340 1.00 0.00 O ATOM 227 CB ASN A 17 -4.053 -17.743 -6.709 1.00 0.00 C ATOM 228 CG ASN A 17 -4.148 -18.554 -7.987 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.723 -18.106 -8.979 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.582 -19.756 -7.968 1.00 0.00 N ATOM 0 H ASN A 17 -4.843 -15.335 -6.187 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.194 -17.892 -6.720 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.464 -16.845 -6.894 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.523 -18.322 -5.953 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.614 -20.348 -8.798 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.116 -20.087 -7.123 1.00 0.00 H new ATOM 237 N HIS A 18 -5.482 -16.698 -3.835 1.00 0.00 N ATOM 238 CA HIS A 18 -5.578 -16.913 -2.402 1.00 0.00 C ATOM 239 C HIS A 18 -6.574 -15.955 -1.765 1.00 0.00 C ATOM 240 O HIS A 18 -6.193 -14.899 -1.256 1.00 0.00 O ATOM 241 CB HIS A 18 -4.215 -16.730 -1.749 1.00 0.00 C ATOM 242 CG HIS A 18 -3.218 -17.769 -2.130 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.040 -17.481 -2.781 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.212 -19.101 -1.911 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.348 -18.594 -2.946 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.038 -19.594 -2.429 1.00 0.00 N ATOM 0 H HIS A 18 -5.367 -15.722 -4.109 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.927 -17.933 -2.244 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.823 -15.749 -2.018 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.338 -16.738 -0.666 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.747 -16.553 -3.088 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.986 -19.673 -1.420 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.382 -18.673 -3.423 1.00 0.00 H new ATOM 255 N PRO A 19 -7.865 -16.308 -1.769 1.00 0.00 N ATOM 256 CA PRO A 19 -8.900 -15.469 -1.172 1.00 0.00 C ATOM 257 C PRO A 19 -8.642 -15.243 0.312 1.00 0.00 C ATOM 258 O PRO A 19 -8.788 -14.130 0.817 1.00 0.00 O ATOM 259 CB PRO A 19 -10.193 -16.268 -1.384 1.00 0.00 C ATOM 260 CG PRO A 19 -9.751 -17.665 -1.661 1.00 0.00 C ATOM 261 CD PRO A 19 -8.414 -17.551 -2.333 1.00 0.00 C ATOM 0 HA PRO A 19 -8.938 -14.476 -1.620 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.831 -16.225 -0.501 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.772 -15.866 -2.216 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.676 -18.241 -0.738 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.467 -18.181 -2.301 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.778 -18.409 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.511 -17.494 -3.417 1.00 0.00 H new ATOM 269 N ASP A 20 -8.268 -16.314 1.006 1.00 0.00 N ATOM 270 CA ASP A 20 -8.001 -16.247 2.436 1.00 0.00 C ATOM 271 C ASP A 20 -6.668 -15.565 2.748 1.00 0.00 C ATOM 272 O ASP A 20 -6.403 -15.228 3.903 1.00 0.00 O ATOM 273 CB ASP A 20 -8.012 -17.654 3.037 1.00 0.00 C ATOM 274 CG ASP A 20 -9.409 -18.240 3.110 1.00 0.00 C ATOM 275 OD1 ASP A 20 -10.299 -17.742 2.390 1.00 0.00 O ATOM 276 OD2 ASP A 20 -9.612 -19.197 3.886 1.00 0.00 O ATOM 0 H ASP A 20 -8.143 -17.241 0.598 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.791 -15.644 2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.378 -18.307 2.438 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.581 -17.622 4.038 1.00 0.00 H new ATOM 281 N ALA A 21 -5.826 -15.350 1.736 1.00 0.00 N ATOM 282 CA ALA A 21 -4.538 -14.694 1.968 1.00 0.00 C ATOM 283 C ALA A 21 -4.560 -13.235 1.534 1.00 0.00 C ATOM 284 O ALA A 21 -4.435 -12.921 0.350 1.00 0.00 O ATOM 285 CB ALA A 21 -3.404 -15.421 1.265 1.00 0.00 C ATOM 0 H ALA A 21 -6.006 -15.614 0.767 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.362 -14.732 3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.464 -14.905 1.461 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.341 -16.443 1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.592 -15.437 0.192 1.00 0.00 H new ATOM 291 N ILE A 22 -4.676 -12.351 2.512 1.00 0.00 N ATOM 292 CA ILE A 22 -4.665 -10.920 2.246 1.00 0.00 C ATOM 293 C ILE A 22 -3.231 -10.487 1.975 1.00 0.00 C ATOM 294 O ILE A 22 -2.328 -10.838 2.737 1.00 0.00 O ATOM 295 CB ILE A 22 -5.233 -10.110 3.430 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.457 -10.814 4.024 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.593 -8.702 2.981 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.145 -11.618 5.268 1.00 0.00 C ATOM 0 H ILE A 22 -4.779 -12.598 3.496 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.299 -10.725 1.381 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.468 -10.043 4.203 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.215 -10.068 4.263 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.887 -11.475 3.272 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.993 -8.142 3.826 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.702 -8.202 2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.343 -8.752 2.192 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.057 -12.089 5.635 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.410 -12.387 5.030 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.743 -10.958 6.037 1.00 0.00 H new ATOM 310 N LEU A 23 -2.997 -9.747 0.893 1.00 0.00 N ATOM 311 CA LEU A 23 -1.649 -9.318 0.565 1.00 0.00 C ATOM 312 C LEU A 23 -1.170 -8.239 1.521 1.00 0.00 C ATOM 313 O LEU A 23 -1.892 -7.299 1.847 1.00 0.00 O ATOM 314 CB LEU A 23 -1.585 -8.810 -0.879 1.00 0.00 C ATOM 315 CG LEU A 23 -1.312 -9.885 -1.935 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.614 -10.496 -2.436 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.505 -9.317 -3.094 1.00 0.00 C ATOM 0 H LEU A 23 -3.716 -9.438 0.239 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.989 -10.180 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.529 -8.320 -1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.806 -8.051 -0.946 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.723 -10.674 -1.466 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.394 -11.257 -3.185 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.147 -10.952 -1.601 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.234 -9.717 -2.881 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.325 -10.100 -3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.060 -8.503 -3.559 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.449 -8.941 -2.724 1.00 0.00 H new ATOM 329 N VAL A 24 0.056 -8.374 1.974 1.00 0.00 N ATOM 330 CA VAL A 24 0.616 -7.409 2.885 1.00 0.00 C ATOM 331 C VAL A 24 1.260 -6.271 2.113 1.00 0.00 C ATOM 332 O VAL A 24 1.603 -6.416 0.944 1.00 0.00 O ATOM 333 CB VAL A 24 1.606 -8.075 3.843 1.00 0.00 C ATOM 334 CG1 VAL A 24 2.121 -7.080 4.871 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.917 -9.257 4.511 1.00 0.00 C ATOM 0 H VAL A 24 0.681 -9.141 1.726 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.187 -6.990 3.491 1.00 0.00 H new ATOM 0 HB VAL A 24 2.473 -8.432 3.286 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.823 -7.578 5.540 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.626 -6.259 4.362 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.284 -6.688 5.449 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.611 -9.742 5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.046 -8.905 5.064 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.600 -9.971 3.751 1.00 0.00 H new ATOM 345 N GLU A 25 1.380 -5.130 2.765 1.00 0.00 N ATOM 346 CA GLU A 25 1.924 -3.957 2.149 1.00 0.00 C ATOM 347 C GLU A 25 3.431 -3.977 2.168 1.00 0.00 C ATOM 348 O GLU A 25 4.068 -4.065 3.218 1.00 0.00 O ATOM 349 CB GLU A 25 1.403 -2.698 2.844 1.00 0.00 C ATOM 350 CG GLU A 25 0.332 -1.966 2.051 1.00 0.00 C ATOM 351 CD GLU A 25 0.460 -0.458 2.150 1.00 0.00 C ATOM 352 OE1 GLU A 25 0.649 0.049 3.276 1.00 0.00 O ATOM 353 OE2 GLU A 25 0.371 0.214 1.101 1.00 0.00 O ATOM 0 H GLU A 25 1.100 -5.001 3.737 1.00 0.00 H new ATOM 0 HA GLU A 25 1.600 -3.946 1.108 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.999 -2.972 3.819 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.238 -2.020 3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.393 -2.264 1.004 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.651 -2.268 2.411 1.00 0.00 H new ATOM 446 N MET A 32 2.657 -5.302 -2.816 1.00 0.00 N ATOM 447 CA MET A 32 1.799 -6.082 -1.937 1.00 0.00 C ATOM 448 C MET A 32 2.129 -7.567 -2.032 1.00 0.00 C ATOM 449 O MET A 32 2.046 -8.164 -3.096 1.00 0.00 O ATOM 450 CB MET A 32 0.364 -5.837 -2.345 1.00 0.00 C ATOM 451 CG MET A 32 -0.155 -4.467 -1.940 1.00 0.00 C ATOM 452 SD MET A 32 -1.870 -4.200 -2.428 1.00 0.00 S ATOM 453 CE MET A 32 -2.663 -5.606 -1.653 1.00 0.00 C ATOM 0 HA MET A 32 1.957 -5.777 -0.903 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.278 -5.944 -3.426 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.269 -6.604 -1.898 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.067 -4.355 -0.859 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.471 -3.698 -2.392 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.676 -5.335 -1.357 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.701 -6.437 -2.358 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.095 -5.904 -0.771 1.00 0.00 H new ATOM 463 N ILE A 33 2.565 -8.140 -0.925 1.00 0.00 N ATOM 464 CA ILE A 33 2.986 -9.530 -0.886 1.00 0.00 C ATOM 465 C ILE A 33 1.917 -10.468 -0.336 1.00 0.00 C ATOM 466 O ILE A 33 1.468 -10.322 0.799 1.00 0.00 O ATOM 467 CB ILE A 33 4.253 -9.608 -0.006 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.094 -10.852 -0.285 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.881 -9.526 1.461 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.464 -12.141 0.186 1.00 0.00 C ATOM 0 H ILE A 33 2.637 -7.657 -0.029 1.00 0.00 H new ATOM 0 HA ILE A 33 3.179 -9.859 -1.907 1.00 0.00 H new ATOM 0 HB ILE A 33 4.875 -8.751 -0.266 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.277 -10.920 -1.357 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.065 -10.737 0.198 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.784 -9.582 2.069 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.371 -8.582 1.655 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.220 -10.354 1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.124 -12.976 -0.050 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.306 -12.096 1.264 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.507 -12.283 -0.315 1.00 0.00 H new ATOM 482 N CYS A 34 1.549 -11.469 -1.123 1.00 0.00 N ATOM 483 CA CYS A 34 0.581 -12.453 -0.668 1.00 0.00 C ATOM 484 C CYS A 34 1.343 -13.568 0.034 1.00 0.00 C ATOM 485 O CYS A 34 1.896 -14.436 -0.628 1.00 0.00 O ATOM 486 CB CYS A 34 -0.220 -13.030 -1.834 1.00 0.00 C ATOM 487 SG CYS A 34 -1.305 -14.408 -1.387 1.00 0.00 S ATOM 0 H CYS A 34 1.902 -11.619 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.127 -11.976 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.824 -12.236 -2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.474 -13.365 -2.605 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.394 -13.946 -0.847 1.00 0.00 H new ATOM 493 N PRO A 35 1.381 -13.567 1.377 1.00 0.00 N ATOM 494 CA PRO A 35 2.103 -14.570 2.170 1.00 0.00 C ATOM 495 C PRO A 35 1.985 -15.991 1.632 1.00 0.00 C ATOM 496 O PRO A 35 2.785 -16.861 1.983 1.00 0.00 O ATOM 497 CB PRO A 35 1.456 -14.470 3.563 1.00 0.00 C ATOM 498 CG PRO A 35 0.376 -13.440 3.447 1.00 0.00 C ATOM 499 CD PRO A 35 0.713 -12.602 2.248 1.00 0.00 C ATOM 0 HA PRO A 35 3.174 -14.370 2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.046 -15.431 3.872 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.191 -14.181 4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.599 -13.912 3.328 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.326 -12.827 4.347 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.178 -12.181 1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.364 -11.766 2.505 1.00 0.00 H new ATOM 507 N GLU A 36 0.974 -16.236 0.826 1.00 0.00 N ATOM 508 CA GLU A 36 0.732 -17.562 0.293 1.00 0.00 C ATOM 509 C GLU A 36 1.508 -17.793 -0.994 1.00 0.00 C ATOM 510 O GLU A 36 2.427 -18.603 -1.035 1.00 0.00 O ATOM 511 CB GLU A 36 -0.764 -17.745 0.062 1.00 0.00 C ATOM 512 CG GLU A 36 -1.512 -18.254 1.284 1.00 0.00 C ATOM 513 CD GLU A 36 -1.036 -19.620 1.732 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.039 -19.686 2.482 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.659 -20.627 1.334 1.00 0.00 O ATOM 0 H GLU A 36 0.302 -15.531 0.523 1.00 0.00 H new ATOM 0 HA GLU A 36 1.081 -18.300 1.016 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.195 -16.792 -0.246 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.913 -18.443 -0.762 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.389 -17.544 2.102 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.578 -18.300 1.060 1.00 0.00 H new ATOM 522 N CYS A 37 1.181 -17.037 -2.028 1.00 0.00 N ATOM 523 CA CYS A 37 1.901 -17.149 -3.291 1.00 0.00 C ATOM 524 C CYS A 37 3.061 -16.183 -3.251 1.00 0.00 C ATOM 525 O CYS A 37 4.036 -16.308 -3.988 1.00 0.00 O ATOM 526 CB CYS A 37 0.999 -16.831 -4.486 1.00 0.00 C ATOM 527 SG CYS A 37 0.076 -15.289 -4.328 1.00 0.00 S ATOM 0 H CYS A 37 0.431 -16.346 -2.022 1.00 0.00 H new ATOM 0 HA CYS A 37 2.250 -18.174 -3.415 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.611 -16.784 -5.386 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.294 -17.651 -4.623 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.448 -15.217 -3.141 1.00 0.00 H new ATOM 533 N GLY A 38 2.920 -15.217 -2.358 1.00 0.00 N ATOM 534 CA GLY A 38 3.912 -14.204 -2.164 1.00 0.00 C ATOM 535 C GLY A 38 4.020 -13.276 -3.350 1.00 0.00 C ATOM 536 O GLY A 38 5.080 -12.717 -3.630 1.00 0.00 O ATOM 0 H GLY A 38 2.106 -15.124 -1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.668 -13.625 -1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.879 -14.674 -1.984 1.00 0.00 H new ATOM 540 N LEU A 39 2.902 -13.118 -4.046 1.00 0.00 N ATOM 541 CA LEU A 39 2.837 -12.259 -5.213 1.00 0.00 C ATOM 542 C LEU A 39 2.969 -10.804 -4.807 1.00 0.00 C ATOM 543 O LEU A 39 2.519 -10.414 -3.732 1.00 0.00 O ATOM 544 CB LEU A 39 1.521 -12.476 -5.969 1.00 0.00 C ATOM 545 CG LEU A 39 0.383 -11.503 -5.620 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.084 -10.591 -6.800 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.865 -12.261 -5.202 1.00 0.00 C ATOM 0 H LEU A 39 2.022 -13.580 -3.817 1.00 0.00 H new ATOM 0 HA LEU A 39 3.665 -12.516 -5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.721 -12.403 -7.038 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.177 -13.492 -5.778 1.00 0.00 H new ATOM 0 HG LEU A 39 0.704 -10.888 -4.779 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.724 -9.908 -6.537 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.976 -10.018 -7.052 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.215 -11.193 -7.658 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.657 -11.552 -4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.191 -12.904 -6.019 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.644 -12.871 -4.326 1.00 0.00 H new ATOM 559 N VAL A 40 3.604 -10.023 -5.670 1.00 0.00 N ATOM 560 CA VAL A 40 3.822 -8.614 -5.424 1.00 0.00 C ATOM 561 C VAL A 40 2.956 -7.772 -6.348 1.00 0.00 C ATOM 562 O VAL A 40 3.074 -7.856 -7.570 1.00 0.00 O ATOM 563 CB VAL A 40 5.300 -8.251 -5.639 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.562 -6.803 -5.270 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.191 -9.181 -4.836 1.00 0.00 C ATOM 0 H VAL A 40 3.980 -10.353 -6.559 1.00 0.00 H new ATOM 0 HA VAL A 40 3.550 -8.406 -4.389 1.00 0.00 H new ATOM 0 HB VAL A 40 5.534 -8.373 -6.697 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.615 -6.571 -5.431 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.948 -6.152 -5.892 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.312 -6.644 -4.221 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.235 -8.913 -4.997 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.952 -9.089 -3.777 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.026 -10.210 -5.157 1.00 0.00 H new ATOM 575 N VAL A 41 2.094 -6.947 -5.766 1.00 0.00 N ATOM 576 CA VAL A 41 1.229 -6.080 -6.554 1.00 0.00 C ATOM 577 C VAL A 41 1.441 -4.627 -6.141 1.00 0.00 C ATOM 578 O VAL A 41 1.334 -4.297 -4.959 1.00 0.00 O ATOM 579 CB VAL A 41 -0.277 -6.399 -6.394 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.989 -6.280 -7.733 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.519 -7.767 -5.786 1.00 0.00 C ATOM 0 H VAL A 41 1.976 -6.861 -4.757 1.00 0.00 H new ATOM 0 HA VAL A 41 1.502 -6.252 -7.595 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.688 -5.665 -5.701 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.047 -6.507 -7.604 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.880 -5.265 -8.114 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.551 -6.983 -8.442 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.591 -7.941 -5.696 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.080 -8.532 -6.426 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.060 -7.813 -4.799 1.00 0.00 H new