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 -129:sc= -1.9 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -4.87! C(o=-13!,f=-18!) USER MOD Set 1.3: A 34 CYS SG : rot 158:sc= -1.5 USER MOD Set 1.4: A 37 CYS SG : rot -34:sc= -4.9! USER MOD Single : A 17 ASN : amide:sc= -0.27 K(o=-0.27,f=-2.4!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.575 -11.596 -3.086 1.00 0.00 N ATOM 199 CA CYS A 15 -4.978 -12.482 -4.076 1.00 0.00 C ATOM 200 C CYS A 15 -6.049 -13.144 -4.940 1.00 0.00 C ATOM 201 O CYS A 15 -7.058 -13.629 -4.424 1.00 0.00 O ATOM 202 CB CYS A 15 -4.148 -13.560 -3.383 1.00 0.00 C ATOM 203 SG CYS A 15 -2.992 -14.426 -4.469 1.00 0.00 S ATOM 0 HA CYS A 15 -4.335 -11.880 -4.719 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.588 -13.102 -2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.823 -14.289 -2.936 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.148 -15.709 -4.333 1.00 0.00 H new ATOM 209 N PRO A 16 -5.844 -13.186 -6.268 1.00 0.00 N ATOM 210 CA PRO A 16 -6.799 -13.806 -7.187 1.00 0.00 C ATOM 211 C PRO A 16 -6.845 -15.322 -7.021 1.00 0.00 C ATOM 212 O PRO A 16 -7.802 -15.974 -7.440 1.00 0.00 O ATOM 213 CB PRO A 16 -6.259 -13.435 -8.570 1.00 0.00 C ATOM 214 CG PRO A 16 -4.801 -13.228 -8.357 1.00 0.00 C ATOM 215 CD PRO A 16 -4.668 -12.644 -6.978 1.00 0.00 C ATOM 0 HA PRO A 16 -7.819 -13.464 -7.013 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.446 -14.227 -9.295 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.736 -12.533 -8.954 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.257 -14.169 -8.438 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.388 -12.555 -9.108 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.735 -12.945 -6.501 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.677 -11.554 -6.999 1.00 0.00 H new ATOM 223 N ASN A 17 -5.801 -15.880 -6.407 1.00 0.00 N ATOM 224 CA ASN A 17 -5.719 -17.319 -6.185 1.00 0.00 C ATOM 225 C ASN A 17 -5.725 -17.651 -4.693 1.00 0.00 C ATOM 226 O ASN A 17 -5.845 -18.815 -4.311 1.00 0.00 O ATOM 227 CB ASN A 17 -4.453 -17.883 -6.835 1.00 0.00 C ATOM 228 CG ASN A 17 -4.753 -18.666 -8.099 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.881 -18.663 -8.592 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.742 -19.346 -8.628 1.00 0.00 N ATOM 0 H ASN A 17 -5.001 -15.354 -6.055 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.596 -17.778 -6.642 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.773 -17.064 -7.071 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.939 -18.529 -6.123 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.884 -19.894 -9.476 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.823 -19.320 -8.186 1.00 0.00 H new ATOM 237 N HIS A 18 -5.605 -16.628 -3.852 1.00 0.00 N ATOM 238 CA HIS A 18 -5.607 -16.831 -2.409 1.00 0.00 C ATOM 239 C HIS A 18 -6.577 -15.873 -1.722 1.00 0.00 C ATOM 240 O HIS A 18 -6.190 -14.783 -1.301 1.00 0.00 O ATOM 241 CB HIS A 18 -4.211 -16.630 -1.825 1.00 0.00 C ATOM 242 CG HIS A 18 -3.202 -17.660 -2.230 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.986 -17.329 -2.784 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.203 -19.008 -2.106 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.275 -18.423 -2.976 1.00 0.00 C ATOM 246 NE2 HIS A 18 -1.991 -19.458 -2.576 1.00 0.00 N ATOM 0 H HIS A 18 -5.506 -15.656 -4.144 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.927 -17.857 -2.229 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.846 -15.648 -2.125 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.286 -16.624 -0.738 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.682 -16.382 -3.011 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.004 -19.616 -1.712 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.278 -18.465 -3.389 1.00 0.00 H new ATOM 255 N PRO A 19 -7.853 -16.268 -1.592 1.00 0.00 N ATOM 256 CA PRO A 19 -8.871 -15.437 -0.942 1.00 0.00 C ATOM 257 C PRO A 19 -8.530 -15.149 0.517 1.00 0.00 C ATOM 258 O PRO A 19 -8.848 -14.080 1.040 1.00 0.00 O ATOM 259 CB PRO A 19 -10.149 -16.278 -1.041 1.00 0.00 C ATOM 260 CG PRO A 19 -9.682 -17.673 -1.284 1.00 0.00 C ATOM 261 CD PRO A 19 -8.402 -17.553 -2.056 1.00 0.00 C ATOM 0 HA PRO A 19 -8.960 -14.459 -1.415 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.735 -16.213 -0.124 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.788 -15.930 -1.853 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.522 -18.200 -0.343 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.424 -18.241 -1.845 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.725 -18.381 -1.845 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.578 -17.551 -3.132 1.00 0.00 H new ATOM 269 N ASP A 20 -7.884 -16.111 1.170 1.00 0.00 N ATOM 270 CA ASP A 20 -7.504 -15.965 2.572 1.00 0.00 C ATOM 271 C ASP A 20 -6.161 -15.249 2.717 1.00 0.00 C ATOM 272 O ASP A 20 -5.876 -14.656 3.758 1.00 0.00 O ATOM 273 CB ASP A 20 -7.442 -17.335 3.248 1.00 0.00 C ATOM 274 CG ASP A 20 -8.815 -17.857 3.622 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.779 -17.574 2.880 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.927 -18.547 4.657 1.00 0.00 O ATOM 0 H ASP A 20 -7.613 -17.000 0.751 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.264 -15.356 3.061 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.956 -18.045 2.579 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.825 -17.267 4.144 1.00 0.00 H new ATOM 281 N ALA A 21 -5.340 -15.305 1.671 1.00 0.00 N ATOM 282 CA ALA A 21 -4.032 -14.658 1.690 1.00 0.00 C ATOM 283 C ALA A 21 -4.155 -13.181 1.315 1.00 0.00 C ATOM 284 O ALA A 21 -3.973 -12.797 0.158 1.00 0.00 O ATOM 285 CB ALA A 21 -3.083 -15.384 0.759 1.00 0.00 C ATOM 0 H ALA A 21 -5.558 -15.791 0.801 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.627 -14.708 2.701 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.109 -14.895 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.976 -16.419 1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.480 -15.361 -0.256 1.00 0.00 H new ATOM 291 N ILE A 22 -4.510 -12.387 2.311 1.00 0.00 N ATOM 292 CA ILE A 22 -4.721 -10.956 2.130 1.00 0.00 C ATOM 293 C ILE A 22 -3.432 -10.178 1.850 1.00 0.00 C ATOM 294 O ILE A 22 -2.922 -9.480 2.727 1.00 0.00 O ATOM 295 CB ILE A 22 -5.424 -10.331 3.349 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.631 -11.176 3.770 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.855 -8.915 3.022 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.779 -11.310 5.270 1.00 0.00 C ATOM 0 H ILE A 22 -4.660 -12.712 3.266 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.358 -10.875 1.249 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.723 -10.305 4.183 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.538 -10.729 3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.540 -12.170 3.331 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.352 -8.477 3.888 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.980 -8.318 2.766 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.544 -8.930 2.177 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.653 -11.920 5.496 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.889 -11.784 5.683 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.902 -10.322 5.713 1.00 0.00 H new ATOM 310 N LEU A 23 -2.929 -10.300 0.610 1.00 0.00 N ATOM 311 CA LEU A 23 -1.706 -9.598 0.178 1.00 0.00 C ATOM 312 C LEU A 23 -1.400 -8.433 1.110 1.00 0.00 C ATOM 313 O LEU A 23 -2.125 -7.445 1.149 1.00 0.00 O ATOM 314 CB LEU A 23 -1.858 -9.072 -1.255 1.00 0.00 C ATOM 315 CG LEU A 23 -1.351 -9.999 -2.358 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.483 -10.881 -2.863 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.742 -9.189 -3.496 1.00 0.00 C ATOM 0 H LEU A 23 -3.352 -10.880 -0.114 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.883 -10.312 0.211 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.913 -8.865 -1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.329 -8.122 -1.332 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.572 -10.642 -1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.110 -11.538 -3.649 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.870 -11.483 -2.041 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.282 -10.255 -3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.386 -9.865 -4.273 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.497 -8.522 -3.913 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.093 -8.600 -3.117 1.00 0.00 H new ATOM 329 N VAL A 24 -0.349 -8.570 1.887 1.00 0.00 N ATOM 330 CA VAL A 24 0.012 -7.540 2.843 1.00 0.00 C ATOM 331 C VAL A 24 0.715 -6.367 2.177 1.00 0.00 C ATOM 332 O VAL A 24 1.180 -6.463 1.045 1.00 0.00 O ATOM 333 CB VAL A 24 0.869 -8.131 3.969 1.00 0.00 C ATOM 334 CG1 VAL A 24 0.907 -7.197 5.169 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.314 -9.496 4.350 1.00 0.00 C ATOM 0 H VAL A 24 0.271 -9.380 1.878 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.910 -7.153 3.276 1.00 0.00 H new ATOM 0 HB VAL A 24 1.895 -8.248 3.621 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.521 -7.638 5.954 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.333 -6.239 4.871 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.105 -7.044 5.543 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.918 -9.924 5.150 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.716 -9.388 4.690 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.342 -10.155 3.482 1.00 0.00 H new ATOM 345 N GLU A 25 0.761 -5.254 2.895 1.00 0.00 N ATOM 346 CA GLU A 25 1.364 -4.043 2.402 1.00 0.00 C ATOM 347 C GLU A 25 2.860 -4.090 2.582 1.00 0.00 C ATOM 348 O GLU A 25 3.366 -4.461 3.640 1.00 0.00 O ATOM 349 CB GLU A 25 0.780 -2.823 3.116 1.00 0.00 C ATOM 350 CG GLU A 25 -0.547 -2.361 2.536 1.00 0.00 C ATOM 351 CD GLU A 25 -0.709 -0.854 2.578 1.00 0.00 C ATOM 352 OE1 GLU A 25 -0.072 -0.166 1.752 1.00 0.00 O ATOM 353 OE2 GLU A 25 -1.474 -0.363 3.433 1.00 0.00 O ATOM 0 H GLU A 25 0.378 -5.174 3.837 1.00 0.00 H new ATOM 0 HA GLU A 25 1.144 -3.958 1.338 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.644 -3.060 4.171 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.496 -2.003 3.063 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.627 -2.703 1.504 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.363 -2.826 3.090 1.00 0.00 H new ATOM 446 N MET A 32 2.480 -5.090 -2.547 1.00 0.00 N ATOM 447 CA MET A 32 1.592 -6.006 -1.838 1.00 0.00 C ATOM 448 C MET A 32 2.051 -7.458 -1.964 1.00 0.00 C ATOM 449 O MET A 32 2.104 -8.013 -3.051 1.00 0.00 O ATOM 450 CB MET A 32 0.179 -5.867 -2.389 1.00 0.00 C ATOM 451 CG MET A 32 -0.525 -4.594 -1.947 1.00 0.00 C ATOM 452 SD MET A 32 -2.258 -4.864 -1.528 1.00 0.00 S ATOM 453 CE MET A 32 -3.060 -3.704 -2.632 1.00 0.00 C ATOM 0 HA MET A 32 1.614 -5.743 -0.780 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.219 -5.891 -3.478 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.411 -6.727 -2.073 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.007 -4.179 -1.082 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.460 -3.853 -2.743 1.00 0.00 H new ATOM 0 HE1 MET A 32 -4.140 -3.754 -2.490 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.712 -2.694 -2.414 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.817 -3.957 -3.664 1.00 0.00 H new ATOM 463 N ILE A 33 2.403 -8.065 -0.848 1.00 0.00 N ATOM 464 CA ILE A 33 2.880 -9.439 -0.845 1.00 0.00 C ATOM 465 C ILE A 33 1.818 -10.403 -0.341 1.00 0.00 C ATOM 466 O ILE A 33 1.292 -10.244 0.758 1.00 0.00 O ATOM 467 CB ILE A 33 4.154 -9.544 0.027 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.104 -10.627 -0.507 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.792 -9.793 1.483 1.00 0.00 C ATOM 470 CD1 ILE A 33 5.019 -11.948 0.228 1.00 0.00 C ATOM 0 H ILE A 33 2.368 -7.629 0.073 1.00 0.00 H new ATOM 0 HA ILE A 33 3.114 -9.718 -1.872 1.00 0.00 H new ATOM 0 HB ILE A 33 4.681 -8.591 -0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.887 -10.797 -1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.128 -10.257 -0.448 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.703 -9.863 2.077 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.181 -8.969 1.852 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.233 -10.725 1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.722 -12.655 -0.212 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.267 -11.796 1.279 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.007 -12.345 0.148 1.00 0.00 H new ATOM 482 N CYS A 34 1.527 -11.422 -1.137 1.00 0.00 N ATOM 483 CA CYS A 34 0.562 -12.425 -0.742 1.00 0.00 C ATOM 484 C CYS A 34 1.273 -13.479 0.084 1.00 0.00 C ATOM 485 O CYS A 34 1.880 -14.376 -0.477 1.00 0.00 O ATOM 486 CB CYS A 34 -0.065 -13.075 -1.968 1.00 0.00 C ATOM 487 SG CYS A 34 -1.231 -14.392 -1.584 1.00 0.00 S ATOM 0 H CYS A 34 1.946 -11.571 -2.055 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.230 -11.956 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.577 -12.309 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.728 -13.478 -2.598 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.043 -14.559 -2.586 1.00 0.00 H new ATOM 493 N PRO A 35 1.207 -13.396 1.425 1.00 0.00 N ATOM 494 CA PRO A 35 1.868 -14.348 2.325 1.00 0.00 C ATOM 495 C PRO A 35 1.766 -15.797 1.867 1.00 0.00 C ATOM 496 O PRO A 35 2.507 -16.655 2.344 1.00 0.00 O ATOM 497 CB PRO A 35 1.138 -14.151 3.666 1.00 0.00 C ATOM 498 CG PRO A 35 0.056 -13.157 3.401 1.00 0.00 C ATOM 499 CD PRO A 35 0.473 -12.387 2.185 1.00 0.00 C ATOM 0 HA PRO A 35 2.941 -14.159 2.371 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.724 -15.092 4.027 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.822 -13.789 4.433 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.898 -13.657 3.235 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.077 -12.492 4.254 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.384 -12.002 1.632 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.099 -11.531 2.438 1.00 0.00 H new ATOM 507 N GLU A 36 0.844 -16.073 0.960 1.00 0.00 N ATOM 508 CA GLU A 36 0.644 -17.422 0.470 1.00 0.00 C ATOM 509 C GLU A 36 1.551 -17.705 -0.717 1.00 0.00 C ATOM 510 O GLU A 36 2.483 -18.498 -0.618 1.00 0.00 O ATOM 511 CB GLU A 36 -0.822 -17.616 0.089 1.00 0.00 C ATOM 512 CG GLU A 36 -1.699 -18.088 1.240 1.00 0.00 C ATOM 513 CD GLU A 36 -1.155 -19.321 1.927 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.218 -19.936 1.383 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.670 -19.674 3.008 1.00 0.00 O ATOM 0 H GLU A 36 0.222 -15.377 0.549 1.00 0.00 H new ATOM 0 HA GLU A 36 0.901 -18.127 1.260 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.216 -16.674 -0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.884 -18.340 -0.723 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.795 -17.284 1.970 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.700 -18.299 0.864 1.00 0.00 H new ATOM 522 N CYS A 37 1.328 -17.007 -1.820 1.00 0.00 N ATOM 523 CA CYS A 37 2.186 -17.170 -2.987 1.00 0.00 C ATOM 524 C CYS A 37 3.315 -16.175 -2.881 1.00 0.00 C ATOM 525 O CYS A 37 4.344 -16.303 -3.535 1.00 0.00 O ATOM 526 CB CYS A 37 1.425 -16.953 -4.301 1.00 0.00 C ATOM 527 SG CYS A 37 0.346 -15.504 -4.317 1.00 0.00 S ATOM 0 H CYS A 37 0.572 -16.331 -1.933 1.00 0.00 H new ATOM 0 HA CYS A 37 2.563 -18.193 -3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.147 -16.861 -5.112 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.824 -17.839 -4.508 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.147 -15.317 -3.129 1.00 0.00 H new ATOM 533 N GLY A 38 3.081 -15.176 -2.043 1.00 0.00 N ATOM 534 CA GLY A 38 4.032 -14.126 -1.811 1.00 0.00 C ATOM 535 C GLY A 38 4.241 -13.283 -3.041 1.00 0.00 C ATOM 536 O GLY A 38 5.331 -12.765 -3.284 1.00 0.00 O ATOM 0 H GLY A 38 2.218 -15.080 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.686 -13.496 -0.992 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.983 -14.558 -1.500 1.00 0.00 H new ATOM 540 N LEU A 39 3.170 -13.137 -3.807 1.00 0.00 N ATOM 541 CA LEU A 39 3.189 -12.343 -5.017 1.00 0.00 C ATOM 542 C LEU A 39 3.249 -10.867 -4.657 1.00 0.00 C ATOM 543 O LEU A 39 2.660 -10.452 -3.659 1.00 0.00 O ATOM 544 CB LEU A 39 1.935 -12.638 -5.843 1.00 0.00 C ATOM 545 CG LEU A 39 0.718 -11.774 -5.504 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.533 -10.715 -6.565 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.538 -12.613 -5.364 1.00 0.00 C ATOM 0 H LEU A 39 2.267 -13.566 -3.604 1.00 0.00 H new ATOM 0 HA LEU A 39 4.069 -12.597 -5.608 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.174 -12.504 -6.898 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.667 -13.686 -5.707 1.00 0.00 H new ATOM 0 HG LEU A 39 0.898 -11.293 -4.543 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.334 -10.102 -6.320 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.422 -10.085 -6.609 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.378 -11.192 -7.533 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.382 -11.967 -5.123 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.735 -13.133 -6.302 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.401 -13.343 -4.566 1.00 0.00 H new ATOM 559 N VAL A 40 3.974 -10.089 -5.449 1.00 0.00 N ATOM 560 CA VAL A 40 4.122 -8.672 -5.188 1.00 0.00 C ATOM 561 C VAL A 40 3.389 -7.833 -6.227 1.00 0.00 C ATOM 562 O VAL A 40 3.782 -7.791 -7.394 1.00 0.00 O ATOM 563 CB VAL A 40 5.607 -8.265 -5.169 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.763 -6.847 -4.654 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.420 -9.234 -4.323 1.00 0.00 C ATOM 0 H VAL A 40 4.468 -10.420 -6.278 1.00 0.00 H new ATOM 0 HA VAL A 40 3.683 -8.484 -4.208 1.00 0.00 H new ATOM 0 HB VAL A 40 5.985 -8.304 -6.190 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.819 -6.576 -4.647 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.217 -6.162 -5.303 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.366 -6.782 -3.641 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.466 -8.928 -4.323 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.041 -9.231 -3.301 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.336 -10.238 -4.738 1.00 0.00 H new ATOM 575 N VAL A 41 2.340 -7.141 -5.791 1.00 0.00 N ATOM 576 CA VAL A 41 1.576 -6.276 -6.683 1.00 0.00 C ATOM 577 C VAL A 41 1.725 -4.825 -6.258 1.00 0.00 C ATOM 578 O VAL A 41 1.668 -4.507 -5.071 1.00 0.00 O ATOM 579 CB VAL A 41 0.063 -6.598 -6.694 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.712 -5.545 -7.471 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.204 -7.970 -7.272 1.00 0.00 C ATOM 0 H VAL A 41 2.001 -7.162 -4.829 1.00 0.00 H new ATOM 0 HA VAL A 41 1.978 -6.450 -7.681 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.278 -6.590 -5.659 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.773 -5.795 -7.464 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.566 -4.570 -7.007 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.354 -5.515 -8.500 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.276 -8.165 -7.265 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.166 -8.012 -8.296 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.306 -8.723 -6.671 1.00 0.00 H new