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 137:sc= -2.24! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -5.76! C(o=-17!,f=-21!) USER MOD Set 1.3: A 34 CYS SG : rot 147:sc= -4.86! USER MOD Set 1.4: A 37 CYS SG : rot -31:sc= -4.35! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl -130:sc= -0.386 (180deg=-1.77) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.672 -11.865 -2.587 1.00 0.00 N ATOM 199 CA CYS A 15 -4.954 -12.471 -3.702 1.00 0.00 C ATOM 200 C CYS A 15 -5.936 -13.042 -4.721 1.00 0.00 C ATOM 201 O CYS A 15 -6.971 -13.597 -4.348 1.00 0.00 O ATOM 202 CB CYS A 15 -4.052 -13.588 -3.180 1.00 0.00 C ATOM 203 SG CYS A 15 -3.106 -14.464 -4.448 1.00 0.00 S ATOM 0 HA CYS A 15 -4.349 -11.706 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.355 -13.164 -2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.667 -14.310 -2.644 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.890 -14.652 -4.029 1.00 0.00 H new ATOM 209 N PRO A 16 -5.628 -12.925 -6.021 1.00 0.00 N ATOM 210 CA PRO A 16 -6.492 -13.441 -7.082 1.00 0.00 C ATOM 211 C PRO A 16 -6.774 -14.928 -6.911 1.00 0.00 C ATOM 212 O PRO A 16 -7.816 -15.423 -7.340 1.00 0.00 O ATOM 213 CB PRO A 16 -5.693 -13.191 -8.369 1.00 0.00 C ATOM 214 CG PRO A 16 -4.297 -12.930 -7.918 1.00 0.00 C ATOM 215 CD PRO A 16 -4.421 -12.288 -6.568 1.00 0.00 C ATOM 0 HA PRO A 16 -7.468 -12.956 -7.082 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.737 -14.054 -9.034 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.093 -12.341 -8.922 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.724 -13.856 -7.860 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.776 -12.276 -8.617 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.546 -12.477 -5.947 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.531 -11.206 -6.642 1.00 0.00 H new ATOM 223 N ASN A 17 -5.841 -15.642 -6.290 1.00 0.00 N ATOM 224 CA ASN A 17 -5.994 -17.071 -6.073 1.00 0.00 C ATOM 225 C ASN A 17 -5.984 -17.419 -4.582 1.00 0.00 C ATOM 226 O ASN A 17 -6.225 -18.567 -4.209 1.00 0.00 O ATOM 227 CB ASN A 17 -4.879 -17.835 -6.793 1.00 0.00 C ATOM 228 CG ASN A 17 -5.394 -18.640 -7.969 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.442 -18.151 -9.098 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.785 -19.883 -7.711 1.00 0.00 N ATOM 0 H ASN A 17 -4.971 -15.251 -5.929 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.961 -17.367 -6.481 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.126 -17.129 -7.142 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.386 -18.503 -6.087 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.142 -20.472 -8.463 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.728 -20.249 -6.760 1.00 0.00 H new ATOM 237 N HIS A 18 -5.716 -16.428 -3.731 1.00 0.00 N ATOM 238 CA HIS A 18 -5.695 -16.658 -2.289 1.00 0.00 C ATOM 239 C HIS A 18 -6.569 -15.645 -1.554 1.00 0.00 C ATOM 240 O HIS A 18 -6.089 -14.595 -1.126 1.00 0.00 O ATOM 241 CB HIS A 18 -4.276 -16.597 -1.727 1.00 0.00 C ATOM 242 CG HIS A 18 -3.337 -17.641 -2.247 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.154 -17.326 -2.880 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.368 -18.990 -2.160 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.491 -18.433 -3.153 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.207 -19.460 -2.729 1.00 0.00 N ATOM 0 H HIS A 18 -5.513 -15.469 -4.012 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.093 -17.660 -2.128 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.858 -15.614 -1.946 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.328 -16.687 -0.642 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.839 -16.382 -3.103 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.156 -19.587 -1.725 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.528 -18.490 -3.639 1.00 0.00 H new ATOM 255 N PRO A 19 -7.865 -15.946 -1.380 1.00 0.00 N ATOM 256 CA PRO A 19 -8.789 -15.051 -0.681 1.00 0.00 C ATOM 257 C PRO A 19 -8.375 -14.821 0.769 1.00 0.00 C ATOM 258 O PRO A 19 -8.592 -13.744 1.324 1.00 0.00 O ATOM 259 CB PRO A 19 -10.134 -15.786 -0.744 1.00 0.00 C ATOM 260 CG PRO A 19 -9.786 -17.210 -1.018 1.00 0.00 C ATOM 261 CD PRO A 19 -8.529 -17.178 -1.838 1.00 0.00 C ATOM 0 HA PRO A 19 -8.816 -14.061 -1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.681 -15.687 0.193 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.770 -15.377 -1.529 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.632 -17.760 -0.089 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.590 -17.712 -1.556 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.911 -18.058 -1.663 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.745 -17.147 -2.906 1.00 0.00 H new ATOM 269 N ASP A 20 -7.778 -15.844 1.376 1.00 0.00 N ATOM 270 CA ASP A 20 -7.333 -15.758 2.764 1.00 0.00 C ATOM 271 C ASP A 20 -5.929 -15.165 2.864 1.00 0.00 C ATOM 272 O ASP A 20 -5.526 -14.685 3.924 1.00 0.00 O ATOM 273 CB ASP A 20 -7.364 -17.142 3.415 1.00 0.00 C ATOM 274 CG ASP A 20 -8.552 -17.320 4.339 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.624 -17.743 3.855 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.413 -17.038 5.548 1.00 0.00 O ATOM 0 H ASP A 20 -7.591 -16.741 0.929 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.017 -15.095 3.293 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.394 -17.905 2.638 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.443 -17.296 3.978 1.00 0.00 H new ATOM 281 N ALA A 21 -5.184 -15.194 1.760 1.00 0.00 N ATOM 282 CA ALA A 21 -3.829 -14.652 1.745 1.00 0.00 C ATOM 283 C ALA A 21 -3.848 -13.151 1.473 1.00 0.00 C ATOM 284 O ALA A 21 -3.721 -12.708 0.331 1.00 0.00 O ATOM 285 CB ALA A 21 -2.988 -15.375 0.717 1.00 0.00 C ATOM 0 H ALA A 21 -5.494 -15.585 0.870 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.383 -14.808 2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.980 -14.961 0.716 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.945 -16.436 0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.433 -15.250 -0.270 1.00 0.00 H new ATOM 291 N ILE A 22 -4.067 -12.411 2.549 1.00 0.00 N ATOM 292 CA ILE A 22 -4.172 -10.953 2.505 1.00 0.00 C ATOM 293 C ILE A 22 -2.888 -10.253 2.054 1.00 0.00 C ATOM 294 O ILE A 22 -2.111 -9.785 2.886 1.00 0.00 O ATOM 295 CB ILE A 22 -4.584 -10.367 3.873 1.00 0.00 C ATOM 296 CG1 ILE A 22 -5.604 -11.265 4.583 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.154 -8.973 3.682 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.833 -11.562 3.754 1.00 0.00 C ATOM 0 H ILE A 22 -4.178 -12.803 3.484 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.944 -10.761 1.760 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.696 -10.313 4.503 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.122 -12.205 4.852 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.911 -10.787 5.513 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.444 -8.563 4.649 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.400 -8.331 3.226 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.028 -9.023 3.033 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.509 -12.202 4.321 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.339 -10.629 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.538 -12.069 2.835 1.00 0.00 H new ATOM 310 N LEU A 23 -2.686 -10.169 0.730 1.00 0.00 N ATOM 311 CA LEU A 23 -1.502 -9.493 0.173 1.00 0.00 C ATOM 312 C LEU A 23 -1.115 -8.317 1.059 1.00 0.00 C ATOM 313 O LEU A 23 -1.846 -7.341 1.161 1.00 0.00 O ATOM 314 CB LEU A 23 -1.764 -8.971 -1.245 1.00 0.00 C ATOM 315 CG LEU A 23 -1.441 -9.935 -2.385 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.685 -10.726 -2.743 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.904 -9.171 -3.584 1.00 0.00 C ATOM 0 H LEU A 23 -3.319 -10.556 0.031 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.695 -10.225 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.815 -8.691 -1.319 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.181 -8.061 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.667 -10.634 -2.067 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.457 -11.415 -3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.020 -11.291 -1.873 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.473 -10.042 -3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.678 -9.870 -4.389 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.652 -8.455 -3.924 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.004 -8.639 -3.300 1.00 0.00 H new ATOM 329 N VAL A 24 0.015 -8.421 1.719 1.00 0.00 N ATOM 330 CA VAL A 24 0.459 -7.365 2.610 1.00 0.00 C ATOM 331 C VAL A 24 0.947 -6.175 1.832 1.00 0.00 C ATOM 332 O VAL A 24 1.205 -6.257 0.636 1.00 0.00 O ATOM 333 CB VAL A 24 1.536 -7.875 3.567 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.670 -6.961 4.778 1.00 0.00 C ATOM 335 CG2 VAL A 24 1.177 -9.297 3.982 1.00 0.00 C ATOM 0 H VAL A 24 0.644 -9.222 1.659 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.396 -7.046 3.207 1.00 0.00 H new ATOM 0 HB VAL A 24 2.504 -7.876 3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.443 -7.348 5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.943 -5.958 4.449 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.720 -6.922 5.311 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.935 -9.679 4.666 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.207 -9.297 4.479 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.132 -9.934 3.098 1.00 0.00 H new ATOM 345 N GLU A 25 1.043 -5.066 2.521 1.00 0.00 N ATOM 346 CA GLU A 25 1.466 -3.847 1.904 1.00 0.00 C ATOM 347 C GLU A 25 2.964 -3.707 1.964 1.00 0.00 C ATOM 348 O GLU A 25 3.486 -3.170 2.919 1.00 0.00 O ATOM 349 CB GLU A 25 0.789 -2.648 2.562 1.00 0.00 C ATOM 350 CG GLU A 25 -0.407 -2.127 1.781 1.00 0.00 C ATOM 351 CD GLU A 25 -0.400 -0.619 1.636 1.00 0.00 C ATOM 352 OE1 GLU A 25 -0.357 0.077 2.673 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.436 -0.132 0.486 1.00 0.00 O ATOM 0 H GLU A 25 0.831 -4.988 3.516 1.00 0.00 H new ATOM 0 HA GLU A 25 1.169 -3.878 0.856 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.465 -2.928 3.564 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.518 -1.845 2.675 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.415 -2.583 0.791 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.325 -2.435 2.282 1.00 0.00 H new ATOM 446 N MET A 32 2.548 -5.245 -2.979 1.00 0.00 N ATOM 447 CA MET A 32 1.610 -6.115 -2.288 1.00 0.00 C ATOM 448 C MET A 32 2.046 -7.578 -2.343 1.00 0.00 C ATOM 449 O MET A 32 2.076 -8.191 -3.399 1.00 0.00 O ATOM 450 CB MET A 32 0.240 -5.953 -2.912 1.00 0.00 C ATOM 451 CG MET A 32 -0.414 -4.618 -2.588 1.00 0.00 C ATOM 452 SD MET A 32 -2.015 -4.805 -1.775 1.00 0.00 S ATOM 453 CE MET A 32 -2.880 -5.835 -2.957 1.00 0.00 C ATOM 0 HA MET A 32 1.581 -5.828 -1.237 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.327 -6.054 -3.994 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.407 -6.760 -2.567 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.250 -4.039 -1.945 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.543 -4.048 -3.508 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.853 -5.396 -3.178 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.296 -5.905 -3.875 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.018 -6.832 -2.538 1.00 0.00 H new ATOM 463 N ILE A 33 2.427 -8.109 -1.196 1.00 0.00 N ATOM 464 CA ILE A 33 2.914 -9.475 -1.101 1.00 0.00 C ATOM 465 C ILE A 33 1.882 -10.430 -0.540 1.00 0.00 C ATOM 466 O ILE A 33 1.445 -10.298 0.599 1.00 0.00 O ATOM 467 CB ILE A 33 4.170 -9.495 -0.212 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.020 -10.749 -0.444 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.787 -9.356 1.249 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.429 -12.016 0.136 1.00 0.00 C ATOM 0 H ILE A 33 2.408 -7.609 -0.307 1.00 0.00 H new ATOM 0 HA ILE A 33 3.144 -9.814 -2.111 1.00 0.00 H new ATOM 0 HB ILE A 33 4.786 -8.640 -0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.161 -10.885 -1.516 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.007 -10.590 -0.010 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.687 -9.372 1.864 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.261 -8.413 1.399 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.137 -10.183 1.535 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.092 -12.855 -0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.314 -11.903 1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.455 -12.203 -0.315 1.00 0.00 H new ATOM 482 N CYS A 34 1.526 -11.416 -1.339 1.00 0.00 N ATOM 483 CA CYS A 34 0.581 -12.422 -0.912 1.00 0.00 C ATOM 484 C CYS A 34 1.334 -13.512 -0.169 1.00 0.00 C ATOM 485 O CYS A 34 1.880 -14.405 -0.797 1.00 0.00 O ATOM 486 CB CYS A 34 -0.139 -13.029 -2.112 1.00 0.00 C ATOM 487 SG CYS A 34 -1.215 -14.410 -1.699 1.00 0.00 S ATOM 0 H CYS A 34 1.879 -11.540 -2.288 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.163 -11.962 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.731 -12.253 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.603 -13.364 -2.836 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.243 -14.412 -2.495 1.00 0.00 H new ATOM 493 N PRO A 35 1.368 -13.469 1.173 1.00 0.00 N ATOM 494 CA PRO A 35 2.077 -14.463 1.987 1.00 0.00 C ATOM 495 C PRO A 35 1.840 -15.905 1.549 1.00 0.00 C ATOM 496 O PRO A 35 2.534 -16.810 2.005 1.00 0.00 O ATOM 497 CB PRO A 35 1.523 -14.238 3.405 1.00 0.00 C ATOM 498 CG PRO A 35 0.405 -13.258 3.253 1.00 0.00 C ATOM 499 CD PRO A 35 0.717 -12.468 2.019 1.00 0.00 C ATOM 0 HA PRO A 35 3.156 -14.332 1.901 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.168 -15.173 3.839 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.295 -13.851 4.070 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.553 -13.770 3.158 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.334 -12.608 4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.183 -12.064 1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.373 -11.624 2.230 1.00 0.00 H new ATOM 507 N GLU A 36 0.879 -16.123 0.665 1.00 0.00 N ATOM 508 CA GLU A 36 0.584 -17.462 0.194 1.00 0.00 C ATOM 509 C GLU A 36 1.410 -17.793 -1.036 1.00 0.00 C ATOM 510 O GLU A 36 2.290 -18.643 -0.985 1.00 0.00 O ATOM 511 CB GLU A 36 -0.904 -17.602 -0.106 1.00 0.00 C ATOM 512 CG GLU A 36 -1.716 -18.144 1.060 1.00 0.00 C ATOM 513 CD GLU A 36 -1.137 -19.420 1.630 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.306 -20.049 0.946 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.514 -19.791 2.761 1.00 0.00 O ATOM 0 H GLU A 36 0.293 -15.391 0.262 1.00 0.00 H new ATOM 0 HA GLU A 36 0.847 -18.169 0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.301 -16.628 -0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.032 -18.262 -0.964 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.765 -17.390 1.845 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.739 -18.329 0.731 1.00 0.00 H new ATOM 522 N CYS A 37 1.195 -17.065 -2.116 1.00 0.00 N ATOM 523 CA CYS A 37 1.992 -17.272 -3.318 1.00 0.00 C ATOM 524 C CYS A 37 3.172 -16.333 -3.259 1.00 0.00 C ATOM 525 O CYS A 37 4.176 -16.523 -3.935 1.00 0.00 O ATOM 526 CB CYS A 37 1.184 -17.009 -4.595 1.00 0.00 C ATOM 527 SG CYS A 37 0.150 -15.527 -4.536 1.00 0.00 S ATOM 0 H CYS A 37 0.487 -16.335 -2.190 1.00 0.00 H new ATOM 0 HA CYS A 37 2.316 -18.312 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.874 -16.922 -5.435 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.549 -17.872 -4.792 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.248 -15.324 -3.315 1.00 0.00 H new ATOM 533 N GLY A 38 3.005 -15.306 -2.438 1.00 0.00 N ATOM 534 CA GLY A 38 4.007 -14.296 -2.255 1.00 0.00 C ATOM 535 C GLY A 38 4.188 -13.476 -3.504 1.00 0.00 C ATOM 536 O GLY A 38 5.301 -13.113 -3.883 1.00 0.00 O ATOM 0 H GLY A 38 2.162 -15.160 -1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.724 -13.645 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.953 -14.764 -1.984 1.00 0.00 H new ATOM 540 N LEU A 39 3.061 -13.184 -4.134 1.00 0.00 N ATOM 541 CA LEU A 39 3.014 -12.398 -5.350 1.00 0.00 C ATOM 542 C LEU A 39 3.144 -10.918 -5.012 1.00 0.00 C ATOM 543 O LEU A 39 2.745 -10.499 -3.926 1.00 0.00 O ATOM 544 CB LEU A 39 1.681 -12.647 -6.040 1.00 0.00 C ATOM 545 CG LEU A 39 0.537 -11.826 -5.454 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.385 -10.554 -6.238 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.765 -12.603 -5.421 1.00 0.00 C ATOM 0 H LEU A 39 2.144 -13.491 -3.809 1.00 0.00 H new ATOM 0 HA LEU A 39 3.835 -12.685 -6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.780 -12.415 -7.100 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.434 -13.706 -5.967 1.00 0.00 H new ATOM 0 HG LEU A 39 0.782 -11.588 -4.419 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.432 -9.965 -5.821 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.310 -9.980 -6.184 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.166 -10.792 -7.279 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.551 -11.978 -4.996 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.041 -12.894 -6.435 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.640 -13.496 -4.809 1.00 0.00 H new ATOM 559 N VAL A 40 3.722 -10.139 -5.920 1.00 0.00 N ATOM 560 CA VAL A 40 3.923 -8.717 -5.685 1.00 0.00 C ATOM 561 C VAL A 40 3.113 -7.841 -6.648 1.00 0.00 C ATOM 562 O VAL A 40 3.411 -7.776 -7.839 1.00 0.00 O ATOM 563 CB VAL A 40 5.417 -8.367 -5.818 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.667 -6.909 -5.487 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.258 -9.272 -4.929 1.00 0.00 C ATOM 0 H VAL A 40 4.059 -10.470 -6.824 1.00 0.00 H new ATOM 0 HA VAL A 40 3.572 -8.511 -4.674 1.00 0.00 H new ATOM 0 HB VAL A 40 5.712 -8.530 -6.855 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.730 -6.690 -5.589 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.099 -6.278 -6.171 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.352 -6.709 -4.463 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.311 -9.010 -5.036 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.956 -9.144 -3.890 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.111 -10.311 -5.224 1.00 0.00 H new ATOM 575 N VAL A 41 2.094 -7.154 -6.119 1.00 0.00 N ATOM 576 CA VAL A 41 1.261 -6.265 -6.938 1.00 0.00 C ATOM 577 C VAL A 41 1.572 -4.800 -6.660 1.00 0.00 C ATOM 578 O VAL A 41 1.728 -4.395 -5.511 1.00 0.00 O ATOM 579 CB VAL A 41 -0.254 -6.453 -6.688 1.00 0.00 C ATOM 580 CG1 VAL A 41 -1.072 -5.646 -7.679 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.640 -7.908 -6.756 1.00 0.00 C ATOM 0 H VAL A 41 1.827 -7.195 -5.135 1.00 0.00 H new ATOM 0 HA VAL A 41 1.498 -6.533 -7.968 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.469 -6.088 -5.684 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.134 -5.796 -7.482 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.829 -4.588 -7.575 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.842 -5.973 -8.693 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.710 -8.009 -6.576 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.399 -8.303 -7.743 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.091 -8.466 -5.998 1.00 0.00 H new