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 148:sc= -2.12 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.65! C(o=-16!,f=-18!) USER MOD Set 1.3: A 34 CYS SG : rot 71:sc= -3.49 USER MOD Set 1.4: A 37 CYS SG : rot -38:sc= -3.44! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.641 -11.885 -2.863 1.00 0.00 N ATOM 199 CA CYS A 15 -4.929 -12.585 -3.926 1.00 0.00 C ATOM 200 C CYS A 15 -5.906 -13.281 -4.869 1.00 0.00 C ATOM 201 O CYS A 15 -6.866 -13.910 -4.421 1.00 0.00 O ATOM 202 CB CYS A 15 -3.980 -13.617 -3.319 1.00 0.00 C ATOM 203 SG CYS A 15 -2.877 -14.416 -4.505 1.00 0.00 S ATOM 0 HA CYS A 15 -4.359 -11.852 -4.497 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.377 -13.130 -2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.571 -14.384 -2.819 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.753 -14.711 -3.922 1.00 0.00 H new ATOM 209 N PRO A 16 -5.676 -13.193 -6.191 1.00 0.00 N ATOM 210 CA PRO A 16 -6.546 -13.834 -7.182 1.00 0.00 C ATOM 211 C PRO A 16 -6.569 -15.352 -7.025 1.00 0.00 C ATOM 212 O PRO A 16 -7.495 -16.018 -7.488 1.00 0.00 O ATOM 213 CB PRO A 16 -5.914 -13.445 -8.524 1.00 0.00 C ATOM 214 CG PRO A 16 -4.507 -13.086 -8.195 1.00 0.00 C ATOM 215 CD PRO A 16 -4.556 -12.477 -6.825 1.00 0.00 C ATOM 0 HA PRO A 16 -7.584 -13.516 -7.081 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.955 -14.271 -9.234 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.440 -12.606 -8.980 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.864 -13.966 -8.210 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.102 -12.383 -8.922 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.622 -12.625 -6.283 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.734 -11.402 -6.866 1.00 0.00 H new ATOM 223 N ASN A 17 -5.547 -15.892 -6.369 1.00 0.00 N ATOM 224 CA ASN A 17 -5.448 -17.329 -6.146 1.00 0.00 C ATOM 225 C ASN A 17 -5.499 -17.662 -4.654 1.00 0.00 C ATOM 226 O ASN A 17 -5.660 -18.820 -4.276 1.00 0.00 O ATOM 227 CB ASN A 17 -4.153 -17.869 -6.760 1.00 0.00 C ATOM 228 CG ASN A 17 -4.400 -18.680 -8.017 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.862 -19.818 -7.954 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.089 -18.094 -9.168 1.00 0.00 N ATOM 0 H ASN A 17 -4.773 -15.353 -5.981 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.301 -17.805 -6.629 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.490 -17.036 -6.994 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.638 -18.490 -6.027 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.231 -18.590 -10.048 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.708 -17.148 -9.172 1.00 0.00 H new ATOM 237 N HIS A 18 -5.374 -16.639 -3.809 1.00 0.00 N ATOM 238 CA HIS A 18 -5.421 -16.838 -2.364 1.00 0.00 C ATOM 239 C HIS A 18 -6.403 -15.865 -1.714 1.00 0.00 C ATOM 240 O HIS A 18 -6.019 -14.774 -1.293 1.00 0.00 O ATOM 241 CB HIS A 18 -4.039 -16.657 -1.739 1.00 0.00 C ATOM 242 CG HIS A 18 -3.044 -17.714 -2.100 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.830 -17.429 -2.688 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.060 -19.055 -1.911 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.141 -18.543 -2.839 1.00 0.00 C ATOM 246 NE2 HIS A 18 -1.864 -19.546 -2.378 1.00 0.00 N ATOM 0 H HIS A 18 -5.240 -15.670 -4.099 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.758 -17.859 -2.186 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.643 -15.687 -2.041 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.146 -16.634 -0.655 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.514 -16.499 -2.964 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.863 -19.631 -1.475 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.153 -18.621 -3.267 1.00 0.00 H new ATOM 255 N PRO A 19 -7.685 -16.246 -1.612 1.00 0.00 N ATOM 256 CA PRO A 19 -8.711 -15.398 -1.002 1.00 0.00 C ATOM 257 C PRO A 19 -8.385 -15.065 0.450 1.00 0.00 C ATOM 258 O PRO A 19 -8.646 -13.957 0.918 1.00 0.00 O ATOM 259 CB PRO A 19 -9.989 -16.243 -1.084 1.00 0.00 C ATOM 260 CG PRO A 19 -9.521 -17.642 -1.307 1.00 0.00 C ATOM 261 CD PRO A 19 -8.234 -17.531 -2.071 1.00 0.00 C ATOM 0 HA PRO A 19 -8.797 -14.437 -1.510 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.572 -16.165 -0.166 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.631 -15.908 -1.899 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.369 -18.158 -0.359 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.259 -18.216 -1.867 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.561 -18.359 -1.850 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.402 -17.536 -3.148 1.00 0.00 H new ATOM 269 N ASP A 20 -7.818 -16.036 1.157 1.00 0.00 N ATOM 270 CA ASP A 20 -7.459 -15.853 2.557 1.00 0.00 C ATOM 271 C ASP A 20 -6.160 -15.062 2.701 1.00 0.00 C ATOM 272 O ASP A 20 -5.985 -14.309 3.658 1.00 0.00 O ATOM 273 CB ASP A 20 -7.319 -17.210 3.249 1.00 0.00 C ATOM 274 CG ASP A 20 -8.604 -18.015 3.207 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.469 -17.795 4.081 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.746 -18.862 2.301 1.00 0.00 O ATOM 0 H ASP A 20 -7.597 -16.959 0.782 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.258 -15.284 3.033 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.521 -17.778 2.771 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.023 -17.057 4.287 1.00 0.00 H new ATOM 281 N ALA A 21 -5.253 -15.239 1.746 1.00 0.00 N ATOM 282 CA ALA A 21 -3.970 -14.541 1.768 1.00 0.00 C ATOM 283 C ALA A 21 -4.139 -13.078 1.364 1.00 0.00 C ATOM 284 O ALA A 21 -3.992 -12.717 0.196 1.00 0.00 O ATOM 285 CB ALA A 21 -2.986 -15.247 0.855 1.00 0.00 C ATOM 0 H ALA A 21 -5.381 -15.859 0.947 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.578 -14.558 2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.031 -14.723 0.875 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.844 -16.272 1.196 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.375 -15.254 -0.163 1.00 0.00 H new ATOM 291 N ILE A 22 -4.489 -12.263 2.349 1.00 0.00 N ATOM 292 CA ILE A 22 -4.731 -10.839 2.138 1.00 0.00 C ATOM 293 C ILE A 22 -3.452 -10.047 1.841 1.00 0.00 C ATOM 294 O ILE A 22 -2.971 -9.302 2.696 1.00 0.00 O ATOM 295 CB ILE A 22 -5.438 -10.204 3.352 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.524 -11.137 3.895 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.032 -8.860 2.961 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.219 -11.676 5.277 1.00 0.00 C ATOM 0 H ILE A 22 -4.613 -12.567 3.315 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.375 -10.783 1.260 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.704 -10.047 4.142 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.472 -10.600 3.924 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.651 -11.973 3.207 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.530 -8.417 3.824 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.237 -8.196 2.621 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.755 -9.002 2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.030 -12.329 5.600 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.287 -12.240 5.250 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.121 -10.847 5.977 1.00 0.00 H new ATOM 310 N LEU A 23 -2.918 -10.217 0.619 1.00 0.00 N ATOM 311 CA LEU A 23 -1.695 -9.515 0.180 1.00 0.00 C ATOM 312 C LEU A 23 -1.385 -8.348 1.112 1.00 0.00 C ATOM 313 O LEU A 23 -2.191 -7.438 1.273 1.00 0.00 O ATOM 314 CB LEU A 23 -1.847 -8.988 -1.253 1.00 0.00 C ATOM 315 CG LEU A 23 -1.359 -9.923 -2.363 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.497 -10.818 -2.826 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.796 -9.119 -3.529 1.00 0.00 C ATOM 0 H LEU A 23 -3.315 -10.837 -0.087 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.875 -10.232 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.900 -8.765 -1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.304 -8.046 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.560 -10.551 -1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.141 -11.480 -3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.855 -11.414 -1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.312 -10.203 -3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.454 -9.800 -4.309 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.573 -8.468 -3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.042 -8.514 -3.183 1.00 0.00 H new ATOM 329 N VAL A 24 -0.237 -8.390 1.753 1.00 0.00 N ATOM 330 CA VAL A 24 0.120 -7.344 2.686 1.00 0.00 C ATOM 331 C VAL A 24 0.796 -6.167 2.007 1.00 0.00 C ATOM 332 O VAL A 24 1.454 -6.307 0.979 1.00 0.00 O ATOM 333 CB VAL A 24 0.990 -7.894 3.815 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.215 -6.839 4.890 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.324 -9.132 4.388 1.00 0.00 C ATOM 0 H VAL A 24 0.458 -9.129 1.647 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.810 -6.971 3.114 1.00 0.00 H new ATOM 0 HB VAL A 24 1.970 -8.164 3.423 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.837 -7.254 5.683 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.714 -5.974 4.452 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.255 -6.532 5.305 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.936 -9.534 5.195 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.660 -8.869 4.775 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.217 -9.883 3.605 1.00 0.00 H new ATOM 345 N GLU A 25 0.603 -5.011 2.619 1.00 0.00 N ATOM 346 CA GLU A 25 1.143 -3.765 2.138 1.00 0.00 C ATOM 347 C GLU A 25 2.635 -3.740 2.340 1.00 0.00 C ATOM 348 O GLU A 25 3.131 -4.020 3.430 1.00 0.00 O ATOM 349 CB GLU A 25 0.489 -2.582 2.856 1.00 0.00 C ATOM 350 CG GLU A 25 0.179 -1.411 1.939 1.00 0.00 C ATOM 351 CD GLU A 25 1.430 -0.706 1.452 1.00 0.00 C ATOM 352 OE1 GLU A 25 2.098 -1.242 0.544 1.00 0.00 O ATOM 353 OE2 GLU A 25 1.738 0.385 1.976 1.00 0.00 O ATOM 0 H GLU A 25 0.058 -4.918 3.476 1.00 0.00 H new ATOM 0 HA GLU A 25 0.928 -3.679 1.073 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.435 -2.919 3.327 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.148 -2.243 3.655 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.391 -1.767 1.081 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.453 -0.698 2.467 1.00 0.00 H new ATOM 446 N MET A 32 2.524 -5.067 -2.659 1.00 0.00 N ATOM 447 CA MET A 32 1.635 -5.935 -1.924 1.00 0.00 C ATOM 448 C MET A 32 2.024 -7.395 -2.089 1.00 0.00 C ATOM 449 O MET A 32 1.979 -7.952 -3.176 1.00 0.00 O ATOM 450 CB MET A 32 0.241 -5.681 -2.436 1.00 0.00 C ATOM 451 CG MET A 32 -0.342 -4.373 -1.932 1.00 0.00 C ATOM 452 SD MET A 32 -2.129 -4.452 -1.706 1.00 0.00 S ATOM 453 CE MET A 32 -2.695 -4.186 -3.385 1.00 0.00 C ATOM 0 HA MET A 32 1.695 -5.722 -0.857 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.255 -5.671 -3.526 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.408 -6.503 -2.133 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.129 -4.111 -0.985 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.104 -3.577 -2.638 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.785 -4.207 -3.409 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.343 -3.217 -3.738 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.302 -4.972 -4.030 1.00 0.00 H new ATOM 463 N ILE A 33 2.451 -8.000 -1.008 1.00 0.00 N ATOM 464 CA ILE A 33 2.901 -9.371 -1.035 1.00 0.00 C ATOM 465 C ILE A 33 1.855 -10.323 -0.488 1.00 0.00 C ATOM 466 O ILE A 33 1.352 -10.145 0.616 1.00 0.00 O ATOM 467 CB ILE A 33 4.207 -9.481 -0.233 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.201 -10.413 -0.930 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.926 -9.917 1.195 1.00 0.00 C ATOM 470 CD1 ILE A 33 5.148 -11.844 -0.459 1.00 0.00 C ATOM 0 H ILE A 33 2.497 -7.559 -0.089 1.00 0.00 H new ATOM 0 HA ILE A 33 3.075 -9.659 -2.072 1.00 0.00 H new ATOM 0 HB ILE A 33 4.668 -8.494 -0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.012 -10.389 -2.003 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.210 -10.030 -0.776 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.864 -9.989 1.745 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.277 -9.186 1.678 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.434 -10.890 1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.884 -12.434 -1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.369 -11.884 0.608 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.152 -12.250 -0.639 1.00 0.00 H new ATOM 482 N CYS A 34 1.555 -11.354 -1.257 1.00 0.00 N ATOM 483 CA CYS A 34 0.601 -12.350 -0.827 1.00 0.00 C ATOM 484 C CYS A 34 1.326 -13.386 0.010 1.00 0.00 C ATOM 485 O CYS A 34 1.945 -14.282 -0.540 1.00 0.00 O ATOM 486 CB CYS A 34 -0.045 -13.020 -2.033 1.00 0.00 C ATOM 487 SG CYS A 34 -1.199 -14.339 -1.613 1.00 0.00 S ATOM 0 H CYS A 34 1.959 -11.520 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.183 -11.874 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.571 -12.264 -2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.739 -13.427 -2.672 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.271 -13.826 -1.086 1.00 0.00 H new ATOM 493 N PRO A 35 1.262 -13.289 1.349 1.00 0.00 N ATOM 494 CA PRO A 35 1.939 -14.223 2.254 1.00 0.00 C ATOM 495 C PRO A 35 1.822 -15.683 1.828 1.00 0.00 C ATOM 496 O PRO A 35 2.560 -16.535 2.318 1.00 0.00 O ATOM 497 CB PRO A 35 1.237 -14.001 3.605 1.00 0.00 C ATOM 498 CG PRO A 35 0.137 -13.023 3.345 1.00 0.00 C ATOM 499 CD PRO A 35 0.521 -12.276 2.101 1.00 0.00 C ATOM 0 HA PRO A 35 3.012 -14.033 2.274 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.841 -14.938 3.997 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.935 -13.614 4.348 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.816 -13.536 3.212 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.017 -12.341 4.186 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.352 -11.920 1.554 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.135 -11.403 2.323 1.00 0.00 H new ATOM 507 N GLU A 36 0.891 -15.973 0.934 1.00 0.00 N ATOM 508 CA GLU A 36 0.679 -17.333 0.478 1.00 0.00 C ATOM 509 C GLU A 36 1.554 -17.649 -0.728 1.00 0.00 C ATOM 510 O GLU A 36 2.468 -18.461 -0.638 1.00 0.00 O ATOM 511 CB GLU A 36 -0.797 -17.544 0.148 1.00 0.00 C ATOM 512 CG GLU A 36 -1.638 -17.962 1.343 1.00 0.00 C ATOM 513 CD GLU A 36 -1.070 -19.162 2.067 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.206 -19.847 1.486 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.487 -19.417 3.217 1.00 0.00 O ATOM 0 H GLU A 36 0.271 -15.283 0.511 1.00 0.00 H new ATOM 0 HA GLU A 36 0.963 -18.017 1.278 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.203 -16.621 -0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.881 -18.305 -0.628 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.714 -17.126 2.038 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.650 -18.191 1.008 1.00 0.00 H new ATOM 522 N CYS A 37 1.329 -16.959 -1.836 1.00 0.00 N ATOM 523 CA CYS A 37 2.163 -17.158 -3.018 1.00 0.00 C ATOM 524 C CYS A 37 3.314 -16.178 -2.942 1.00 0.00 C ATOM 525 O CYS A 37 4.363 -16.360 -3.556 1.00 0.00 O ATOM 526 CB CYS A 37 1.376 -16.940 -4.317 1.00 0.00 C ATOM 527 SG CYS A 37 0.391 -15.426 -4.351 1.00 0.00 S ATOM 0 H CYS A 37 0.589 -16.266 -1.944 1.00 0.00 H new ATOM 0 HA CYS A 37 2.523 -18.187 -3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.076 -16.922 -5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.715 -17.792 -4.474 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.124 -15.217 -3.176 1.00 0.00 H new ATOM 533 N GLY A 38 3.073 -15.139 -2.158 1.00 0.00 N ATOM 534 CA GLY A 38 4.028 -14.095 -1.938 1.00 0.00 C ATOM 535 C GLY A 38 4.233 -13.236 -3.159 1.00 0.00 C ATOM 536 O GLY A 38 5.346 -12.806 -3.461 1.00 0.00 O ATOM 0 H GLY A 38 2.195 -15.007 -1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.694 -13.470 -1.110 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.981 -14.534 -1.642 1.00 0.00 H new ATOM 540 N LEU A 39 3.140 -12.993 -3.852 1.00 0.00 N ATOM 541 CA LEU A 39 3.143 -12.182 -5.055 1.00 0.00 C ATOM 542 C LEU A 39 3.201 -10.705 -4.688 1.00 0.00 C ATOM 543 O LEU A 39 2.659 -10.305 -3.660 1.00 0.00 O ATOM 544 CB LEU A 39 1.885 -12.477 -5.870 1.00 0.00 C ATOM 545 CG LEU A 39 0.668 -11.627 -5.502 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.502 -10.510 -6.502 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.592 -12.466 -5.425 1.00 0.00 C ATOM 0 H LEU A 39 2.220 -13.353 -3.597 1.00 0.00 H new ATOM 0 HA LEU A 39 4.021 -12.425 -5.653 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.110 -12.327 -6.926 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.627 -13.529 -5.746 1.00 0.00 H new ATOM 0 HG LEU A 39 0.837 -11.200 -4.514 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.367 -9.908 -6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.393 -9.883 -6.498 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.359 -10.931 -7.497 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.437 -11.830 -5.161 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.777 -12.934 -6.392 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.469 -13.239 -4.666 1.00 0.00 H new ATOM 559 N VAL A 40 3.876 -9.914 -5.515 1.00 0.00 N ATOM 560 CA VAL A 40 4.029 -8.493 -5.263 1.00 0.00 C ATOM 561 C VAL A 40 3.246 -7.656 -6.265 1.00 0.00 C ATOM 562 O VAL A 40 3.526 -7.686 -7.464 1.00 0.00 O ATOM 563 CB VAL A 40 5.513 -8.086 -5.321 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.694 -6.644 -4.884 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.356 -9.018 -4.465 1.00 0.00 C ATOM 0 H VAL A 40 4.327 -10.239 -6.370 1.00 0.00 H new ATOM 0 HA VAL A 40 3.634 -8.304 -4.265 1.00 0.00 H new ATOM 0 HB VAL A 40 5.850 -8.171 -6.354 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.750 -6.379 -4.933 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.124 -5.990 -5.544 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.338 -6.526 -3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.402 -8.715 -4.518 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.016 -8.969 -3.430 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.255 -10.040 -4.832 1.00 0.00 H new ATOM 575 N VAL A 41 2.280 -6.893 -5.767 1.00 0.00 N ATOM 576 CA VAL A 41 1.477 -6.030 -6.622 1.00 0.00 C ATOM 577 C VAL A 41 1.517 -4.588 -6.129 1.00 0.00 C ATOM 578 O VAL A 41 1.403 -4.328 -4.932 1.00 0.00 O ATOM 579 CB VAL A 41 -0.005 -6.459 -6.683 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.844 -5.413 -7.408 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.159 -7.807 -7.352 1.00 0.00 C ATOM 0 H VAL A 41 2.035 -6.855 -4.778 1.00 0.00 H new ATOM 0 HA VAL A 41 1.914 -6.116 -7.617 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.364 -6.544 -5.657 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.884 -5.738 -7.438 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.776 -4.462 -6.880 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.473 -5.290 -8.425 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.214 -8.081 -7.380 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.229 -7.755 -8.369 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.396 -8.558 -6.790 1.00 0.00 H new