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 -139:sc= -1.72 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.65! C(o=-11!,f=-15!) USER MOD Set 1.3: A 34 CYS SG : rot 176:sc= -0.569 USER MOD Set 1.4: A 37 CYS SG : rot -82:sc= -3.51! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl -146:sc=-0.000493 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.814 -11.775 -3.107 1.00 0.00 N ATOM 199 CA CYS A 15 -5.161 -12.594 -4.122 1.00 0.00 C ATOM 200 C CYS A 15 -6.191 -13.320 -4.981 1.00 0.00 C ATOM 201 O CYS A 15 -7.161 -13.873 -4.461 1.00 0.00 O ATOM 202 CB CYS A 15 -4.242 -13.615 -3.455 1.00 0.00 C ATOM 203 SG CYS A 15 -3.091 -14.433 -4.585 1.00 0.00 S ATOM 0 HA CYS A 15 -4.574 -11.937 -4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.671 -13.115 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.855 -14.373 -2.968 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.012 -15.695 -4.285 1.00 0.00 H new ATOM 209 N PRO A 16 -5.998 -13.339 -6.312 1.00 0.00 N ATOM 210 CA PRO A 16 -6.922 -14.014 -7.227 1.00 0.00 C ATOM 211 C PRO A 16 -6.952 -15.524 -7.010 1.00 0.00 C ATOM 212 O PRO A 16 -7.886 -16.202 -7.441 1.00 0.00 O ATOM 213 CB PRO A 16 -6.365 -13.684 -8.615 1.00 0.00 C ATOM 214 CG PRO A 16 -4.930 -13.362 -8.383 1.00 0.00 C ATOM 215 CD PRO A 16 -4.871 -12.713 -7.030 1.00 0.00 C ATOM 0 HA PRO A 16 -7.950 -13.683 -7.080 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.476 -14.528 -9.296 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.892 -12.841 -9.063 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.317 -14.263 -8.412 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.549 -12.693 -9.155 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.920 -12.903 -6.532 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.986 -11.631 -7.096 1.00 0.00 H new ATOM 223 N ASN A 17 -5.930 -16.052 -6.340 1.00 0.00 N ATOM 224 CA ASN A 17 -5.851 -17.483 -6.070 1.00 0.00 C ATOM 225 C ASN A 17 -5.860 -17.759 -4.568 1.00 0.00 C ATOM 226 O ASN A 17 -6.056 -18.897 -4.142 1.00 0.00 O ATOM 227 CB ASN A 17 -4.586 -18.072 -6.702 1.00 0.00 C ATOM 228 CG ASN A 17 -4.895 -18.969 -7.884 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.680 -18.591 -9.037 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.403 -20.162 -7.605 1.00 0.00 N ATOM 0 H ASN A 17 -5.147 -15.510 -5.975 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.727 -17.959 -6.511 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.933 -17.261 -7.025 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.039 -18.641 -5.951 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.632 -20.808 -8.360 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.565 -20.433 -6.635 1.00 0.00 H new ATOM 237 N HIS A 18 -5.654 -16.715 -3.770 1.00 0.00 N ATOM 238 CA HIS A 18 -5.645 -16.853 -2.323 1.00 0.00 C ATOM 239 C HIS A 18 -6.605 -15.858 -1.675 1.00 0.00 C ATOM 240 O HIS A 18 -6.211 -14.749 -1.318 1.00 0.00 O ATOM 241 CB HIS A 18 -4.238 -16.634 -1.765 1.00 0.00 C ATOM 242 CG HIS A 18 -3.239 -17.676 -2.166 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.008 -17.366 -2.702 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.274 -19.026 -2.070 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.326 -18.475 -2.913 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.072 -19.498 -2.539 1.00 0.00 N ATOM 0 H HIS A 18 -5.491 -15.765 -4.104 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.970 -17.867 -2.088 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.878 -15.659 -2.094 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.294 -16.602 -0.677 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.094 -19.621 -1.695 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.328 -18.536 -3.322 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.800 -20.480 -2.590 1.00 0.00 H new ATOM 255 N PRO A 19 -7.882 -16.238 -1.508 1.00 0.00 N ATOM 256 CA PRO A 19 -8.887 -15.366 -0.896 1.00 0.00 C ATOM 257 C PRO A 19 -8.525 -14.992 0.538 1.00 0.00 C ATOM 258 O PRO A 19 -8.717 -13.852 0.960 1.00 0.00 O ATOM 259 CB PRO A 19 -10.171 -16.206 -0.922 1.00 0.00 C ATOM 260 CG PRO A 19 -9.712 -17.614 -1.094 1.00 0.00 C ATOM 261 CD PRO A 19 -8.444 -17.543 -1.894 1.00 0.00 C ATOM 0 HA PRO A 19 -8.979 -14.419 -1.429 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.739 -16.087 0.001 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.824 -15.902 -1.740 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.537 -18.088 -0.128 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.465 -18.209 -1.610 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.767 -18.362 -1.651 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.639 -17.598 -2.965 1.00 0.00 H new ATOM 269 N ASP A 20 -8.002 -15.961 1.282 1.00 0.00 N ATOM 270 CA ASP A 20 -7.616 -15.736 2.672 1.00 0.00 C ATOM 271 C ASP A 20 -6.309 -14.951 2.766 1.00 0.00 C ATOM 272 O ASP A 20 -6.130 -14.135 3.670 1.00 0.00 O ATOM 273 CB ASP A 20 -7.473 -17.072 3.402 1.00 0.00 C ATOM 274 CG ASP A 20 -8.814 -17.696 3.735 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.819 -16.956 3.778 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.861 -18.926 3.951 1.00 0.00 O ATOM 0 H ASP A 20 -7.835 -16.910 0.947 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.401 -15.147 3.146 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.898 -17.761 2.783 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.907 -16.922 4.321 1.00 0.00 H new ATOM 281 N ALA A 21 -5.399 -15.203 1.832 1.00 0.00 N ATOM 282 CA ALA A 21 -4.109 -14.520 1.814 1.00 0.00 C ATOM 283 C ALA A 21 -4.255 -13.089 1.299 1.00 0.00 C ATOM 284 O ALA A 21 -3.993 -12.801 0.131 1.00 0.00 O ATOM 285 CB ALA A 21 -3.127 -15.303 0.963 1.00 0.00 C ATOM 0 H ALA A 21 -5.530 -15.876 1.076 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.727 -14.465 2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.165 -14.790 0.952 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.000 -16.302 1.380 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.509 -15.380 -0.055 1.00 0.00 H new ATOM 291 N ILE A 22 -4.705 -12.215 2.185 1.00 0.00 N ATOM 292 CA ILE A 22 -4.931 -10.815 1.844 1.00 0.00 C ATOM 293 C ILE A 22 -3.634 -10.045 1.601 1.00 0.00 C ATOM 294 O ILE A 22 -3.240 -9.211 2.416 1.00 0.00 O ATOM 295 CB ILE A 22 -5.746 -10.094 2.932 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.937 -10.949 3.371 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.216 -8.747 2.415 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.820 -10.277 4.401 1.00 0.00 C ATOM 0 H ILE A 22 -4.923 -12.451 3.153 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.496 -10.830 0.912 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.108 -9.935 3.801 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.538 -11.196 2.496 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.567 -11.889 3.780 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.792 -8.241 3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.352 -8.138 2.149 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.841 -8.893 1.534 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.643 -10.942 4.664 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.234 -10.054 5.293 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.220 -9.351 3.989 1.00 0.00 H new ATOM 310 N LEU A 23 -2.989 -10.333 0.457 1.00 0.00 N ATOM 311 CA LEU A 23 -1.732 -9.668 0.059 1.00 0.00 C ATOM 312 C LEU A 23 -1.404 -8.523 1.008 1.00 0.00 C ATOM 313 O LEU A 23 -2.107 -7.518 1.054 1.00 0.00 O ATOM 314 CB LEU A 23 -1.839 -9.133 -1.373 1.00 0.00 C ATOM 315 CG LEU A 23 -1.284 -10.051 -2.465 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.400 -10.896 -3.060 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.583 -9.230 -3.544 1.00 0.00 C ATOM 0 H LEU A 23 -3.319 -11.027 -0.214 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.931 -10.406 0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.888 -8.933 -1.590 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.316 -8.178 -1.425 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.549 -10.723 -2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.992 -11.544 -3.835 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.851 -11.506 -2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.158 -10.244 -3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.194 -9.897 -4.313 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.294 -8.535 -3.992 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.240 -8.671 -3.099 1.00 0.00 H new ATOM 329 N VAL A 24 -0.362 -8.690 1.796 1.00 0.00 N ATOM 330 CA VAL A 24 0.001 -7.675 2.767 1.00 0.00 C ATOM 331 C VAL A 24 0.836 -6.559 2.163 1.00 0.00 C ATOM 332 O VAL A 24 1.486 -6.728 1.134 1.00 0.00 O ATOM 333 CB VAL A 24 0.718 -8.300 3.964 1.00 0.00 C ATOM 334 CG1 VAL A 24 0.862 -7.293 5.095 1.00 0.00 C ATOM 335 CG2 VAL A 24 -0.057 -9.529 4.415 1.00 0.00 C ATOM 0 H VAL A 24 0.244 -9.510 1.785 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.929 -7.223 3.111 1.00 0.00 H new ATOM 0 HB VAL A 24 1.724 -8.599 3.671 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.375 -7.761 5.935 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.440 -6.436 4.748 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.126 -6.959 5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.446 -9.983 5.269 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.067 -9.237 4.702 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.106 -10.249 3.598 1.00 0.00 H new ATOM 345 N GLU A 25 0.771 -5.413 2.818 1.00 0.00 N ATOM 346 CA GLU A 25 1.460 -4.227 2.392 1.00 0.00 C ATOM 347 C GLU A 25 2.944 -4.361 2.608 1.00 0.00 C ATOM 348 O GLU A 25 3.416 -4.583 3.723 1.00 0.00 O ATOM 349 CB GLU A 25 0.925 -3.003 3.143 1.00 0.00 C ATOM 350 CG GLU A 25 0.014 -2.125 2.301 1.00 0.00 C ATOM 351 CD GLU A 25 0.775 -1.319 1.267 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.435 -1.934 0.402 1.00 0.00 O ATOM 353 OE2 GLU A 25 0.712 -0.072 1.321 1.00 0.00 O ATOM 0 H GLU A 25 0.228 -5.288 3.672 1.00 0.00 H new ATOM 0 HA GLU A 25 1.280 -4.094 1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.380 -3.338 4.025 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.766 -2.407 3.496 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.724 -2.750 1.798 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.535 -1.446 2.954 1.00 0.00 H new ATOM 446 N MET A 32 2.424 -4.705 -2.288 1.00 0.00 N ATOM 447 CA MET A 32 1.781 -5.815 -1.599 1.00 0.00 C ATOM 448 C MET A 32 2.477 -7.149 -1.861 1.00 0.00 C ATOM 449 O MET A 32 3.179 -7.309 -2.855 1.00 0.00 O ATOM 450 CB MET A 32 0.327 -5.882 -2.041 1.00 0.00 C ATOM 451 CG MET A 32 -0.533 -4.775 -1.454 1.00 0.00 C ATOM 452 SD MET A 32 -2.292 -5.174 -1.486 1.00 0.00 S ATOM 453 CE MET A 32 -2.535 -5.512 -3.228 1.00 0.00 C ATOM 0 HA MET A 32 1.848 -5.637 -0.526 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.283 -5.829 -3.129 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.089 -6.847 -1.752 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.225 -4.587 -0.425 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.363 -3.854 -2.011 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.532 -5.187 -3.526 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.788 -4.973 -3.811 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.433 -6.582 -3.409 1.00 0.00 H new ATOM 463 N ILE A 33 2.275 -8.102 -0.953 1.00 0.00 N ATOM 464 CA ILE A 33 2.865 -9.436 -1.028 1.00 0.00 C ATOM 465 C ILE A 33 1.826 -10.435 -0.542 1.00 0.00 C ATOM 466 O ILE A 33 1.243 -10.245 0.525 1.00 0.00 O ATOM 467 CB ILE A 33 4.121 -9.482 -0.122 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.144 -10.484 -0.645 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.743 -9.796 1.321 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.744 -11.914 -0.422 1.00 0.00 C ATOM 0 H ILE A 33 1.687 -7.966 -0.131 1.00 0.00 H new ATOM 0 HA ILE A 33 3.160 -9.678 -2.049 1.00 0.00 H new ATOM 0 HB ILE A 33 4.580 -8.494 -0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.292 -10.318 -1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.102 -10.302 -0.158 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.643 -9.822 1.935 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.070 -9.026 1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.246 -10.765 1.364 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.516 -12.574 -0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.624 -12.096 0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.801 -12.112 -0.932 1.00 0.00 H new ATOM 482 N CYS A 34 1.594 -11.503 -1.291 1.00 0.00 N ATOM 483 CA CYS A 34 0.634 -12.500 -0.866 1.00 0.00 C ATOM 484 C CYS A 34 1.343 -13.528 -0.016 1.00 0.00 C ATOM 485 O CYS A 34 1.952 -14.435 -0.552 1.00 0.00 O ATOM 486 CB CYS A 34 0.005 -13.177 -2.074 1.00 0.00 C ATOM 487 SG CYS A 34 -1.440 -14.179 -1.687 1.00 0.00 S ATOM 0 H CYS A 34 2.051 -11.696 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.156 -12.020 -0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.279 -12.413 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.753 -13.808 -2.554 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.957 -14.638 -2.788 1.00 0.00 H new ATOM 493 N PRO A 35 1.280 -13.413 1.321 1.00 0.00 N ATOM 494 CA PRO A 35 1.943 -14.349 2.233 1.00 0.00 C ATOM 495 C PRO A 35 1.765 -15.811 1.836 1.00 0.00 C ATOM 496 O PRO A 35 2.473 -16.684 2.333 1.00 0.00 O ATOM 497 CB PRO A 35 1.273 -14.076 3.591 1.00 0.00 C ATOM 498 CG PRO A 35 0.172 -13.100 3.316 1.00 0.00 C ATOM 499 CD PRO A 35 0.561 -12.375 2.064 1.00 0.00 C ATOM 0 HA PRO A 35 3.022 -14.196 2.233 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.880 -14.996 4.025 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.988 -13.667 4.304 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.781 -13.614 3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.051 -12.405 4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.308 -12.010 1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.192 -11.511 2.272 1.00 0.00 H new ATOM 507 N GLU A 36 0.824 -16.078 0.940 1.00 0.00 N ATOM 508 CA GLU A 36 0.564 -17.434 0.497 1.00 0.00 C ATOM 509 C GLU A 36 1.475 -17.807 -0.663 1.00 0.00 C ATOM 510 O GLU A 36 2.364 -18.636 -0.515 1.00 0.00 O ATOM 511 CB GLU A 36 -0.901 -17.590 0.095 1.00 0.00 C ATOM 512 CG GLU A 36 -1.806 -18.028 1.233 1.00 0.00 C ATOM 513 CD GLU A 36 -1.306 -19.272 1.938 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.413 -19.946 1.384 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.804 -19.572 3.043 1.00 0.00 O ATOM 0 H GLU A 36 0.230 -15.371 0.508 1.00 0.00 H new ATOM 0 HA GLU A 36 0.773 -18.111 1.326 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.263 -16.641 -0.300 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.971 -18.318 -0.713 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.891 -17.216 1.956 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.807 -18.215 0.844 1.00 0.00 H new ATOM 522 N CYS A 37 1.315 -17.141 -1.795 1.00 0.00 N ATOM 523 CA CYS A 37 2.190 -17.391 -2.937 1.00 0.00 C ATOM 524 C CYS A 37 3.341 -16.425 -2.848 1.00 0.00 C ATOM 525 O CYS A 37 4.425 -16.658 -3.369 1.00 0.00 O ATOM 526 CB CYS A 37 1.458 -17.202 -4.272 1.00 0.00 C ATOM 527 SG CYS A 37 0.395 -15.743 -4.347 1.00 0.00 S ATOM 0 H CYS A 37 0.599 -16.432 -1.951 1.00 0.00 H new ATOM 0 HA CYS A 37 2.534 -18.425 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.197 -17.138 -5.071 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.853 -18.087 -4.468 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.745 -16.007 -3.780 1.00 0.00 H new ATOM 533 N GLY A 38 3.055 -15.329 -2.166 1.00 0.00 N ATOM 534 CA GLY A 38 3.998 -14.274 -1.952 1.00 0.00 C ATOM 535 C GLY A 38 4.223 -13.457 -3.192 1.00 0.00 C ATOM 536 O GLY A 38 5.347 -13.066 -3.506 1.00 0.00 O ATOM 0 H GLY A 38 2.143 -15.156 -1.743 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.641 -13.626 -1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.946 -14.698 -1.620 1.00 0.00 H new ATOM 540 N LEU A 39 3.133 -13.190 -3.888 1.00 0.00 N ATOM 541 CA LEU A 39 3.164 -12.403 -5.098 1.00 0.00 C ATOM 542 C LEU A 39 3.246 -10.925 -4.742 1.00 0.00 C ATOM 543 O LEU A 39 2.727 -10.509 -3.708 1.00 0.00 O ATOM 544 CB LEU A 39 1.902 -12.674 -5.905 1.00 0.00 C ATOM 545 CG LEU A 39 0.693 -11.861 -5.456 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.509 -10.678 -6.367 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.563 -12.705 -5.424 1.00 0.00 C ATOM 0 H LEU A 39 2.202 -13.515 -3.626 1.00 0.00 H new ATOM 0 HA LEU A 39 4.037 -12.674 -5.692 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.101 -12.460 -6.955 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.660 -13.735 -5.836 1.00 0.00 H new ATOM 0 HG LEU A 39 0.877 -11.509 -4.441 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.356 -10.100 -6.042 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.399 -10.050 -6.332 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.351 -11.026 -7.388 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.405 -12.093 -5.100 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.763 -13.098 -6.421 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.427 -13.533 -4.728 1.00 0.00 H new ATOM 559 N VAL A 40 3.936 -10.159 -5.574 1.00 0.00 N ATOM 560 CA VAL A 40 4.129 -8.747 -5.330 1.00 0.00 C ATOM 561 C VAL A 40 3.386 -7.892 -6.348 1.00 0.00 C ATOM 562 O VAL A 40 3.622 -8.004 -7.552 1.00 0.00 O ATOM 563 CB VAL A 40 5.635 -8.411 -5.363 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.875 -6.928 -5.153 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.383 -9.233 -4.323 1.00 0.00 C ATOM 0 H VAL A 40 4.373 -10.501 -6.430 1.00 0.00 H new ATOM 0 HA VAL A 40 3.722 -8.520 -4.344 1.00 0.00 H new ATOM 0 HB VAL A 40 6.017 -8.669 -6.351 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.946 -6.725 -5.182 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.377 -6.364 -5.942 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.475 -6.628 -4.184 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.444 -8.985 -4.358 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.991 -9.009 -3.331 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.251 -10.294 -4.534 1.00 0.00 H new ATOM 575 N VAL A 41 2.510 -7.020 -5.863 1.00 0.00 N ATOM 576 CA VAL A 41 1.767 -6.131 -6.744 1.00 0.00 C ATOM 577 C VAL A 41 1.845 -4.689 -6.250 1.00 0.00 C ATOM 578 O VAL A 41 1.532 -4.412 -5.095 1.00 0.00 O ATOM 579 CB VAL A 41 0.273 -6.488 -6.847 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.407 -5.645 -7.914 1.00 0.00 C ATOM 581 CG2 VAL A 41 0.074 -7.961 -7.127 1.00 0.00 C ATOM 0 H VAL A 41 2.299 -6.911 -4.871 1.00 0.00 H new ATOM 0 HA VAL A 41 2.231 -6.247 -7.723 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.187 -6.268 -5.884 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.462 -5.912 -7.971 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.314 -4.590 -7.658 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.066 -5.828 -8.879 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.992 -8.178 -7.193 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.557 -8.221 -8.069 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.514 -8.547 -6.320 1.00 0.00 H new