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 -140:sc= -1.29 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.26! C(o=-14!,f=-17!) USER MOD Set 1.3: A 34 CYS SG : rot 169:sc= -1.79 USER MOD Set 1.4: A 37 CYS SG : rot -31:sc= -4.33! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.095) USER MOD Single : A 32 MET CE :methyl 158:sc=-0.00359 (180deg=-0.624) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.894 -11.809 -2.850 1.00 0.00 N ATOM 199 CA CYS A 15 -5.230 -12.549 -3.918 1.00 0.00 C ATOM 200 C CYS A 15 -6.242 -13.352 -4.736 1.00 0.00 C ATOM 201 O CYS A 15 -7.135 -13.989 -4.176 1.00 0.00 O ATOM 202 CB CYS A 15 -4.177 -13.489 -3.326 1.00 0.00 C ATOM 203 SG CYS A 15 -3.142 -14.321 -4.552 1.00 0.00 S ATOM 0 HA CYS A 15 -4.744 -11.832 -4.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.535 -12.919 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.680 -14.244 -2.722 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.942 -15.552 -4.187 1.00 0.00 H new ATOM 209 N PRO A 16 -6.119 -13.336 -6.076 1.00 0.00 N ATOM 210 CA PRO A 16 -7.031 -14.071 -6.961 1.00 0.00 C ATOM 211 C PRO A 16 -6.923 -15.582 -6.780 1.00 0.00 C ATOM 212 O PRO A 16 -7.843 -16.323 -7.129 1.00 0.00 O ATOM 213 CB PRO A 16 -6.575 -13.667 -8.366 1.00 0.00 C ATOM 214 CG PRO A 16 -5.160 -13.234 -8.198 1.00 0.00 C ATOM 215 CD PRO A 16 -5.086 -12.609 -6.835 1.00 0.00 C ATOM 0 HA PRO A 16 -8.074 -13.833 -6.754 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.653 -14.502 -9.062 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.191 -12.861 -8.765 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.479 -14.081 -8.278 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.874 -12.521 -8.972 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.099 -12.730 -6.389 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.291 -11.539 -6.871 1.00 0.00 H new ATOM 223 N ASN A 17 -5.797 -16.035 -6.236 1.00 0.00 N ATOM 224 CA ASN A 17 -5.574 -17.458 -6.009 1.00 0.00 C ATOM 225 C ASN A 17 -5.545 -17.781 -4.516 1.00 0.00 C ATOM 226 O ASN A 17 -5.619 -18.945 -4.124 1.00 0.00 O ATOM 227 CB ASN A 17 -4.264 -17.899 -6.669 1.00 0.00 C ATOM 228 CG ASN A 17 -4.494 -18.751 -7.901 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.187 -19.768 -7.846 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.910 -18.341 -9.022 1.00 0.00 N ATOM 0 H ASN A 17 -5.025 -15.436 -5.944 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.403 -18.006 -6.458 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.684 -17.018 -6.944 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.669 -18.460 -5.949 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.027 -18.875 -9.883 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.344 -17.492 -9.021 1.00 0.00 H new ATOM 237 N HIS A 18 -5.449 -16.747 -3.683 1.00 0.00 N ATOM 238 CA HIS A 18 -5.424 -16.934 -2.238 1.00 0.00 C ATOM 239 C HIS A 18 -6.414 -15.993 -1.557 1.00 0.00 C ATOM 240 O HIS A 18 -6.056 -14.887 -1.157 1.00 0.00 O ATOM 241 CB HIS A 18 -4.024 -16.688 -1.684 1.00 0.00 C ATOM 242 CG HIS A 18 -3.001 -17.693 -2.113 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.812 -17.336 -2.708 1.00 0.00 N ATOM 244 CD2 HIS A 18 -2.969 -19.042 -1.993 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.088 -18.417 -2.933 1.00 0.00 C ATOM 246 NE2 HIS A 18 -1.767 -19.467 -2.509 1.00 0.00 N ATOM 0 H HIS A 18 -5.388 -15.775 -3.985 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.711 -17.965 -2.031 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.693 -15.697 -1.994 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.074 -16.681 -0.595 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.533 -16.383 -2.940 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.742 -19.667 -1.571 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.108 -18.439 -3.386 1.00 0.00 H new ATOM 255 N PRO A 19 -7.676 -16.424 -1.410 1.00 0.00 N ATOM 256 CA PRO A 19 -8.712 -15.612 -0.768 1.00 0.00 C ATOM 257 C PRO A 19 -8.336 -15.247 0.663 1.00 0.00 C ATOM 258 O PRO A 19 -8.670 -14.167 1.149 1.00 0.00 O ATOM 259 CB PRO A 19 -9.955 -16.512 -0.788 1.00 0.00 C ATOM 260 CG PRO A 19 -9.442 -17.890 -1.038 1.00 0.00 C ATOM 261 CD PRO A 19 -8.188 -17.731 -1.845 1.00 0.00 C ATOM 0 HA PRO A 19 -8.864 -14.663 -1.282 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.494 -16.459 0.158 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.651 -16.204 -1.569 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.238 -18.405 -0.099 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.178 -18.487 -1.576 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.475 -18.531 -1.644 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.393 -17.748 -2.916 1.00 0.00 H new ATOM 269 N ASP A 20 -7.643 -16.161 1.332 1.00 0.00 N ATOM 270 CA ASP A 20 -7.222 -15.946 2.709 1.00 0.00 C ATOM 271 C ASP A 20 -5.954 -15.096 2.778 1.00 0.00 C ATOM 272 O ASP A 20 -5.723 -14.390 3.760 1.00 0.00 O ATOM 273 CB ASP A 20 -6.990 -17.288 3.407 1.00 0.00 C ATOM 274 CG ASP A 20 -8.169 -17.705 4.263 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.276 -17.873 3.708 1.00 0.00 O ATOM 276 OD2 ASP A 20 -7.987 -17.863 5.489 1.00 0.00 O ATOM 0 H ASP A 20 -7.361 -17.060 0.941 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.019 -15.407 3.221 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.799 -18.056 2.658 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.098 -17.221 4.030 1.00 0.00 H new ATOM 281 N ALA A 21 -5.134 -15.169 1.734 1.00 0.00 N ATOM 282 CA ALA A 21 -3.890 -14.405 1.688 1.00 0.00 C ATOM 283 C ALA A 21 -4.144 -12.965 1.251 1.00 0.00 C ATOM 284 O ALA A 21 -4.095 -12.641 0.065 1.00 0.00 O ATOM 285 CB ALA A 21 -2.896 -15.074 0.762 1.00 0.00 C ATOM 0 H ALA A 21 -5.307 -15.747 0.911 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.470 -14.380 2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.974 -14.494 0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.682 -16.080 1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.316 -15.131 -0.242 1.00 0.00 H new ATOM 291 N ILE A 22 -4.449 -12.128 2.232 1.00 0.00 N ATOM 292 CA ILE A 22 -4.751 -10.719 1.985 1.00 0.00 C ATOM 293 C ILE A 22 -3.502 -9.892 1.665 1.00 0.00 C ATOM 294 O ILE A 22 -3.082 -9.065 2.473 1.00 0.00 O ATOM 295 CB ILE A 22 -5.487 -10.076 3.182 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.410 -11.087 3.870 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.283 -8.867 2.717 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.334 -11.815 2.915 1.00 0.00 C ATOM 0 H ILE A 22 -4.495 -12.399 3.214 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.401 -10.710 1.110 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.740 -9.753 3.908 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.801 -11.819 4.401 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.010 -10.568 4.618 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.798 -8.421 3.568 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.607 -8.134 2.277 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.015 -9.178 1.972 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.957 -12.514 3.473 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.969 -11.093 2.402 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.742 -12.363 2.182 1.00 0.00 H new ATOM 310 N LEU A 23 -2.928 -10.126 0.470 1.00 0.00 N ATOM 311 CA LEU A 23 -1.727 -9.400 0.010 1.00 0.00 C ATOM 312 C LEU A 23 -1.414 -8.236 0.940 1.00 0.00 C ATOM 313 O LEU A 23 -2.169 -7.272 1.026 1.00 0.00 O ATOM 314 CB LEU A 23 -1.924 -8.872 -1.417 1.00 0.00 C ATOM 315 CG LEU A 23 -1.438 -9.798 -2.538 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.591 -10.643 -3.052 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.812 -8.983 -3.665 1.00 0.00 C ATOM 0 H LEU A 23 -3.277 -10.814 -0.197 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.892 -10.100 0.019 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.985 -8.673 -1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.405 -7.918 -1.507 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.674 -10.466 -2.141 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.236 -11.297 -3.848 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.991 -11.247 -2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.374 -9.992 -3.440 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.472 -9.654 -4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.553 -8.293 -4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.036 -8.418 -3.278 1.00 0.00 H new ATOM 329 N VAL A 24 -0.326 -8.345 1.670 1.00 0.00 N ATOM 330 CA VAL A 24 0.032 -7.313 2.623 1.00 0.00 C ATOM 331 C VAL A 24 0.741 -6.140 1.967 1.00 0.00 C ATOM 332 O VAL A 24 1.282 -6.249 0.870 1.00 0.00 O ATOM 333 CB VAL A 24 0.876 -7.897 3.758 1.00 0.00 C ATOM 334 CG1 VAL A 24 0.982 -6.920 4.918 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.262 -9.216 4.201 1.00 0.00 C ATOM 0 H VAL A 24 0.323 -9.131 1.624 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.897 -6.926 3.041 1.00 0.00 H new ATOM 0 HB VAL A 24 1.890 -8.077 3.400 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.587 -7.360 5.711 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.450 -5.997 4.575 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.015 -6.701 5.301 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.856 -9.641 5.010 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.756 -9.044 4.550 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.245 -9.910 3.361 1.00 0.00 H new ATOM 345 N GLU A 25 0.699 -5.013 2.658 1.00 0.00 N ATOM 346 CA GLU A 25 1.291 -3.785 2.187 1.00 0.00 C ATOM 347 C GLU A 25 2.764 -3.756 2.514 1.00 0.00 C ATOM 348 O GLU A 25 3.171 -3.909 3.665 1.00 0.00 O ATOM 349 CB GLU A 25 0.584 -2.577 2.806 1.00 0.00 C ATOM 350 CG GLU A 25 -0.033 -1.642 1.777 1.00 0.00 C ATOM 351 CD GLU A 25 0.517 -0.232 1.866 1.00 0.00 C ATOM 352 OE1 GLU A 25 0.206 0.465 2.855 1.00 0.00 O ATOM 353 OE2 GLU A 25 1.257 0.176 0.946 1.00 0.00 O ATOM 0 H GLU A 25 0.248 -4.930 3.569 1.00 0.00 H new ATOM 0 HA GLU A 25 1.173 -3.736 1.105 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.197 -2.929 3.480 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.298 -2.018 3.411 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.149 -2.037 0.777 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.114 -1.616 1.917 1.00 0.00 H new ATOM 446 N MET A 32 2.676 -4.761 -2.714 1.00 0.00 N ATOM 447 CA MET A 32 1.824 -5.695 -1.997 1.00 0.00 C ATOM 448 C MET A 32 2.222 -7.144 -2.261 1.00 0.00 C ATOM 449 O MET A 32 2.295 -7.575 -3.412 1.00 0.00 O ATOM 450 CB MET A 32 0.386 -5.475 -2.428 1.00 0.00 C ATOM 451 CG MET A 32 -0.259 -4.258 -1.789 1.00 0.00 C ATOM 452 SD MET A 32 -1.904 -3.921 -2.442 1.00 0.00 S ATOM 453 CE MET A 32 -2.857 -5.213 -1.648 1.00 0.00 C ATOM 0 HA MET A 32 1.937 -5.513 -0.928 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.353 -5.367 -3.512 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.199 -6.360 -2.178 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.324 -4.410 -0.712 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.377 -3.388 -1.950 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.908 -4.927 -1.623 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.747 -6.142 -2.207 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.496 -5.358 -0.630 1.00 0.00 H new ATOM 463 N ILE A 33 2.483 -7.891 -1.191 1.00 0.00 N ATOM 464 CA ILE A 33 2.875 -9.291 -1.316 1.00 0.00 C ATOM 465 C ILE A 33 1.848 -10.222 -0.711 1.00 0.00 C ATOM 466 O ILE A 33 1.342 -9.995 0.390 1.00 0.00 O ATOM 467 CB ILE A 33 4.225 -9.573 -0.639 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.461 -11.086 -0.582 1.00 0.00 C ATOM 469 CG2 ILE A 33 4.258 -8.968 0.754 1.00 0.00 C ATOM 470 CD1 ILE A 33 5.836 -11.502 -1.011 1.00 0.00 C ATOM 0 H ILE A 33 2.430 -7.551 -0.231 1.00 0.00 H new ATOM 0 HA ILE A 33 2.955 -9.476 -2.387 1.00 0.00 H new ATOM 0 HB ILE A 33 5.023 -9.113 -1.222 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.288 -11.433 0.437 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.727 -11.583 -1.217 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.221 -9.177 1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.115 -7.890 0.686 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.462 -9.402 1.358 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.926 -12.586 -0.943 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.007 -11.187 -2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.577 -11.035 -0.362 1.00 0.00 H new ATOM 482 N CYS A 34 1.579 -11.293 -1.433 1.00 0.00 N ATOM 483 CA CYS A 34 0.658 -12.300 -0.978 1.00 0.00 C ATOM 484 C CYS A 34 1.401 -13.320 -0.135 1.00 0.00 C ATOM 485 O CYS A 34 1.987 -14.240 -0.677 1.00 0.00 O ATOM 486 CB CYS A 34 0.015 -12.989 -2.173 1.00 0.00 C ATOM 487 SG CYS A 34 -1.320 -14.121 -1.746 1.00 0.00 S ATOM 0 H CYS A 34 1.993 -11.483 -2.345 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.121 -11.832 -0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.372 -12.228 -2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.783 -13.540 -2.717 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.951 -14.475 -2.826 1.00 0.00 H new ATOM 493 N PRO A 35 1.377 -13.184 1.202 1.00 0.00 N ATOM 494 CA PRO A 35 2.067 -14.096 2.123 1.00 0.00 C ATOM 495 C PRO A 35 1.994 -15.561 1.709 1.00 0.00 C ATOM 496 O PRO A 35 2.790 -16.380 2.168 1.00 0.00 O ATOM 497 CB PRO A 35 1.340 -13.877 3.461 1.00 0.00 C ATOM 498 CG PRO A 35 0.253 -12.887 3.183 1.00 0.00 C ATOM 499 CD PRO A 35 0.665 -12.148 1.943 1.00 0.00 C ATOM 0 HA PRO A 35 3.135 -13.883 2.154 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.928 -14.813 3.839 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.025 -13.501 4.220 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.703 -13.390 3.037 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.128 -12.201 4.021 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.193 -11.766 1.390 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.304 -11.294 2.169 1.00 0.00 H new ATOM 507 N GLU A 36 1.035 -15.893 0.865 1.00 0.00 N ATOM 508 CA GLU A 36 0.856 -17.260 0.419 1.00 0.00 C ATOM 509 C GLU A 36 1.745 -17.554 -0.781 1.00 0.00 C ATOM 510 O GLU A 36 2.708 -18.307 -0.678 1.00 0.00 O ATOM 511 CB GLU A 36 -0.611 -17.496 0.077 1.00 0.00 C ATOM 512 CG GLU A 36 -1.405 -18.129 1.209 1.00 0.00 C ATOM 513 CD GLU A 36 -0.951 -19.541 1.524 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.154 -19.922 1.085 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.701 -20.264 2.213 1.00 0.00 O ATOM 0 H GLU A 36 0.366 -15.230 0.474 1.00 0.00 H new ATOM 0 HA GLU A 36 1.146 -17.938 1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.071 -16.545 -0.191 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.672 -18.138 -0.802 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.309 -17.513 2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.462 -18.142 0.943 1.00 0.00 H new ATOM 522 N CYS A 37 1.469 -16.901 -1.900 1.00 0.00 N ATOM 523 CA CYS A 37 2.301 -17.070 -3.086 1.00 0.00 C ATOM 524 C CYS A 37 3.407 -16.040 -3.028 1.00 0.00 C ATOM 525 O CYS A 37 4.419 -16.140 -3.715 1.00 0.00 O ATOM 526 CB CYS A 37 1.502 -16.893 -4.384 1.00 0.00 C ATOM 527 SG CYS A 37 0.367 -15.487 -4.387 1.00 0.00 S ATOM 0 H CYS A 37 0.686 -16.257 -2.014 1.00 0.00 H new ATOM 0 HA CYS A 37 2.701 -18.084 -3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.201 -16.780 -5.212 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.932 -17.803 -4.571 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.070 -15.279 -3.180 1.00 0.00 H new ATOM 533 N GLY A 38 3.167 -15.038 -2.194 1.00 0.00 N ATOM 534 CA GLY A 38 4.086 -13.952 -2.009 1.00 0.00 C ATOM 535 C GLY A 38 4.227 -13.130 -3.257 1.00 0.00 C ATOM 536 O GLY A 38 5.277 -12.545 -3.522 1.00 0.00 O ATOM 0 H GLY A 38 2.321 -14.966 -1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.742 -13.318 -1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.061 -14.345 -1.719 1.00 0.00 H new ATOM 540 N LEU A 39 3.144 -13.072 -4.012 1.00 0.00 N ATOM 541 CA LEU A 39 3.104 -12.301 -5.233 1.00 0.00 C ATOM 542 C LEU A 39 3.249 -10.837 -4.884 1.00 0.00 C ATOM 543 O LEU A 39 2.658 -10.373 -3.915 1.00 0.00 O ATOM 544 CB LEU A 39 1.783 -12.539 -5.955 1.00 0.00 C ATOM 545 CG LEU A 39 0.622 -11.687 -5.443 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.535 -10.413 -6.238 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.685 -12.443 -5.511 1.00 0.00 C ATOM 0 H LEU A 39 2.274 -13.557 -3.794 1.00 0.00 H new ATOM 0 HA LEU A 39 3.917 -12.606 -5.892 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.923 -12.340 -7.018 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.515 -13.591 -5.860 1.00 0.00 H new ATOM 0 HG LEU A 39 0.810 -11.444 -4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.294 -9.810 -5.869 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.465 -9.854 -6.133 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.371 -10.651 -7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.491 -11.810 -5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.890 -12.723 -6.544 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.618 -13.342 -4.898 1.00 0.00 H new ATOM 559 N VAL A 40 4.056 -10.130 -5.646 1.00 0.00 N ATOM 560 CA VAL A 40 4.307 -8.737 -5.389 1.00 0.00 C ATOM 561 C VAL A 40 3.612 -7.861 -6.413 1.00 0.00 C ATOM 562 O VAL A 40 3.960 -7.878 -7.593 1.00 0.00 O ATOM 563 CB VAL A 40 5.820 -8.471 -5.416 1.00 0.00 C ATOM 564 CG1 VAL A 40 6.127 -7.007 -5.168 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.526 -9.359 -4.403 1.00 0.00 C ATOM 0 H VAL A 40 4.551 -10.506 -6.455 1.00 0.00 H new ATOM 0 HA VAL A 40 3.909 -8.491 -4.404 1.00 0.00 H new ATOM 0 HB VAL A 40 6.193 -8.716 -6.410 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.206 -6.852 -5.193 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.655 -6.400 -5.941 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.741 -6.715 -4.191 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.598 -9.162 -4.431 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.144 -9.147 -3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.343 -10.406 -4.647 1.00 0.00 H new ATOM 575 N VAL A 41 2.647 -7.070 -5.959 1.00 0.00 N ATOM 576 CA VAL A 41 1.943 -6.170 -6.848 1.00 0.00 C ATOM 577 C VAL A 41 1.941 -4.752 -6.287 1.00 0.00 C ATOM 578 O VAL A 41 1.699 -4.549 -5.099 1.00 0.00 O ATOM 579 CB VAL A 41 0.480 -6.586 -7.096 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.221 -5.582 -8.001 1.00 0.00 C ATOM 581 CG2 VAL A 41 0.411 -7.975 -7.701 1.00 0.00 C ATOM 0 H VAL A 41 2.340 -7.037 -4.987 1.00 0.00 H new ATOM 0 HA VAL A 41 2.479 -6.214 -7.796 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.032 -6.602 -6.134 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.252 -5.896 -8.162 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.210 -4.599 -7.531 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.297 -5.532 -8.959 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.631 -8.248 -7.868 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.945 -7.985 -8.651 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.869 -8.692 -7.020 1.00 0.00 H new