USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=3 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 -160:sc= -1.02 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -4.59! C(o=-14!,f=-20!) USER MOD Set 1.3: A 34 CYS SG : rot 171:sc= -2.61 USER MOD Set 1.4: A 37 CYS SG : rot -78:sc= -5.29! USER MOD Single : A 17 ASN : amide:sc= -0.156 K(o=-0.16,f=-1.2) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.780 -11.704 -3.067 1.00 0.00 N ATOM 199 CA CYS A 15 -5.170 -12.590 -4.050 1.00 0.00 C ATOM 200 C CYS A 15 -6.229 -13.262 -4.919 1.00 0.00 C ATOM 201 O CYS A 15 -7.228 -13.768 -4.408 1.00 0.00 O ATOM 202 CB CYS A 15 -4.346 -13.668 -3.348 1.00 0.00 C ATOM 203 SG CYS A 15 -3.203 -14.555 -4.432 1.00 0.00 S ATOM 0 HA CYS A 15 -4.524 -11.984 -4.686 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.778 -13.206 -2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.025 -14.387 -2.889 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.867 -15.683 -3.879 1.00 0.00 H new ATOM 209 N PRO A 16 -6.020 -13.298 -6.247 1.00 0.00 N ATOM 210 CA PRO A 16 -6.960 -13.938 -7.169 1.00 0.00 C ATOM 211 C PRO A 16 -6.983 -15.453 -6.986 1.00 0.00 C ATOM 212 O PRO A 16 -7.928 -16.126 -7.395 1.00 0.00 O ATOM 213 CB PRO A 16 -6.413 -13.573 -8.551 1.00 0.00 C ATOM 214 CG PRO A 16 -4.960 -13.339 -8.329 1.00 0.00 C ATOM 215 CD PRO A 16 -4.848 -12.742 -6.954 1.00 0.00 C ATOM 0 HA PRO A 16 -7.986 -13.607 -7.009 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.580 -14.376 -9.268 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.902 -12.684 -8.949 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.399 -14.271 -8.398 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.553 -12.665 -9.083 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.914 -13.023 -6.468 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.876 -11.653 -6.985 1.00 0.00 H new ATOM 223 N ASN A 17 -5.928 -15.982 -6.365 1.00 0.00 N ATOM 224 CA ASN A 17 -5.813 -17.414 -6.122 1.00 0.00 C ATOM 225 C ASN A 17 -5.831 -17.727 -4.624 1.00 0.00 C ATOM 226 O ASN A 17 -5.960 -18.885 -4.227 1.00 0.00 O ATOM 227 CB ASN A 17 -4.526 -17.953 -6.750 1.00 0.00 C ATOM 228 CG ASN A 17 -4.792 -18.788 -7.987 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.802 -19.485 -8.072 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.882 -18.719 -8.953 1.00 0.00 N ATOM 0 H ASN A 17 -5.139 -15.434 -6.021 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.672 -17.902 -6.582 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.875 -17.118 -7.011 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.992 -18.556 -6.016 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.006 -19.258 -9.810 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.060 -18.127 -8.838 1.00 0.00 H new ATOM 237 N HIS A 18 -5.715 -16.692 -3.794 1.00 0.00 N ATOM 238 CA HIS A 18 -5.731 -16.870 -2.347 1.00 0.00 C ATOM 239 C HIS A 18 -6.709 -15.892 -1.696 1.00 0.00 C ATOM 240 O HIS A 18 -6.322 -14.798 -1.286 1.00 0.00 O ATOM 241 CB HIS A 18 -4.335 -16.670 -1.753 1.00 0.00 C ATOM 242 CG HIS A 18 -3.311 -17.664 -2.212 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.123 -17.296 -2.809 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.278 -19.015 -2.120 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.401 -18.372 -3.059 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.081 -19.428 -2.652 1.00 0.00 N ATOM 0 H HIS A 18 -5.609 -15.725 -4.100 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.055 -17.891 -2.143 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.988 -15.668 -2.005 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.407 -16.718 -0.666 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.048 -19.649 -1.706 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.423 -18.386 -3.517 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.767 -20.396 -2.722 1.00 0.00 H new ATOM 255 N PRO A 19 -7.993 -16.273 -1.589 1.00 0.00 N ATOM 256 CA PRO A 19 -9.016 -15.417 -0.983 1.00 0.00 C ATOM 257 C PRO A 19 -8.695 -15.084 0.468 1.00 0.00 C ATOM 258 O PRO A 19 -8.963 -13.977 0.936 1.00 0.00 O ATOM 259 CB PRO A 19 -10.299 -16.252 -1.075 1.00 0.00 C ATOM 260 CG PRO A 19 -9.842 -17.655 -1.293 1.00 0.00 C ATOM 261 CD PRO A 19 -8.544 -17.560 -2.040 1.00 0.00 C ATOM 0 HA PRO A 19 -9.093 -14.455 -1.490 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.889 -16.168 -0.162 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.931 -15.912 -1.896 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.708 -18.173 -0.343 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.579 -18.221 -1.863 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.879 -18.390 -1.800 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.698 -17.577 -3.119 1.00 0.00 H new ATOM 269 N ASP A 20 -8.119 -16.048 1.178 1.00 0.00 N ATOM 270 CA ASP A 20 -7.761 -15.854 2.578 1.00 0.00 C ATOM 271 C ASP A 20 -6.460 -15.065 2.706 1.00 0.00 C ATOM 272 O ASP A 20 -6.273 -14.313 3.662 1.00 0.00 O ATOM 273 CB ASP A 20 -7.625 -17.205 3.283 1.00 0.00 C ATOM 274 CG ASP A 20 -8.943 -17.695 3.853 1.00 0.00 C ATOM 275 OD1 ASP A 20 -10.002 -17.214 3.398 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.916 -18.561 4.752 1.00 0.00 O ATOM 0 H ASP A 20 -7.890 -16.970 0.807 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.557 -15.282 3.054 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.240 -17.942 2.578 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.894 -17.120 4.087 1.00 0.00 H new ATOM 281 N ALA A 21 -5.564 -15.241 1.739 1.00 0.00 N ATOM 282 CA ALA A 21 -4.281 -14.545 1.748 1.00 0.00 C ATOM 283 C ALA A 21 -4.444 -13.078 1.360 1.00 0.00 C ATOM 284 O ALA A 21 -4.367 -12.719 0.183 1.00 0.00 O ATOM 285 CB ALA A 21 -3.303 -15.240 0.822 1.00 0.00 C ATOM 0 H ALA A 21 -5.703 -15.859 0.940 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.884 -14.575 2.763 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.350 -14.712 0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.154 -16.267 1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.701 -15.241 -0.193 1.00 0.00 H new ATOM 291 N ILE A 22 -4.700 -12.253 2.366 1.00 0.00 N ATOM 292 CA ILE A 22 -4.912 -10.821 2.164 1.00 0.00 C ATOM 293 C ILE A 22 -3.613 -10.062 1.887 1.00 0.00 C ATOM 294 O ILE A 22 -3.152 -9.282 2.719 1.00 0.00 O ATOM 295 CB ILE A 22 -5.620 -10.176 3.370 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.762 -11.067 3.866 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.138 -8.798 2.991 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.453 -11.773 5.168 1.00 0.00 C ATOM 0 H ILE A 22 -4.767 -12.552 3.339 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.548 -10.744 1.282 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.901 -10.068 4.182 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.657 -10.459 3.995 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.989 -11.811 3.103 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.637 -8.348 3.849 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.303 -8.167 2.685 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.845 -8.889 2.166 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.305 -12.387 5.460 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.576 -12.408 5.039 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.255 -11.034 5.944 1.00 0.00 H new ATOM 310 N LEU A 23 -3.043 -10.302 0.698 1.00 0.00 N ATOM 311 CA LEU A 23 -1.798 -9.649 0.266 1.00 0.00 C ATOM 312 C LEU A 23 -1.431 -8.490 1.177 1.00 0.00 C ATOM 313 O LEU A 23 -2.111 -7.472 1.219 1.00 0.00 O ATOM 314 CB LEU A 23 -1.921 -9.134 -1.167 1.00 0.00 C ATOM 315 CG LEU A 23 -1.436 -10.097 -2.245 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.610 -10.872 -2.826 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.685 -9.346 -3.322 1.00 0.00 C ATOM 0 H LEU A 23 -3.429 -10.950 0.012 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.011 -10.402 0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.966 -8.892 -1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.358 -8.205 -1.252 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.749 -10.814 -1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.250 -11.556 -3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.098 -11.440 -2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.324 -10.175 -3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.345 -10.047 -4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.344 -8.606 -3.777 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.176 -8.843 -2.882 1.00 0.00 H new ATOM 329 N VAL A 24 -0.369 -8.655 1.921 1.00 0.00 N ATOM 330 CA VAL A 24 0.059 -7.628 2.839 1.00 0.00 C ATOM 331 C VAL A 24 0.809 -6.521 2.113 1.00 0.00 C ATOM 332 O VAL A 24 1.165 -6.659 0.945 1.00 0.00 O ATOM 333 CB VAL A 24 0.906 -8.243 3.959 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.016 -7.296 5.146 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.283 -9.573 4.369 1.00 0.00 C ATOM 0 H VAL A 24 0.217 -9.490 1.911 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.823 -7.174 3.290 1.00 0.00 H new ATOM 0 HB VAL A 24 1.919 -8.415 3.596 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.622 -7.758 5.925 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.484 -6.365 4.826 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.021 -7.086 5.537 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.876 -10.022 5.166 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.734 -9.404 4.724 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.261 -10.244 3.511 1.00 0.00 H new ATOM 345 N GLU A 25 1.015 -5.418 2.808 1.00 0.00 N ATOM 346 CA GLU A 25 1.678 -4.282 2.244 1.00 0.00 C ATOM 347 C GLU A 25 3.168 -4.475 2.288 1.00 0.00 C ATOM 348 O GLU A 25 3.749 -4.787 3.326 1.00 0.00 O ATOM 349 CB GLU A 25 1.284 -3.003 2.986 1.00 0.00 C ATOM 350 CG GLU A 25 0.104 -2.281 2.357 1.00 0.00 C ATOM 351 CD GLU A 25 0.407 -0.830 2.039 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.216 -0.580 1.120 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.162 0.057 2.709 1.00 0.00 O ATOM 0 H GLU A 25 0.724 -5.295 3.778 1.00 0.00 H new ATOM 0 HA GLU A 25 1.368 -4.183 1.204 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.040 -3.251 4.019 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.140 -2.329 3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.186 -2.796 1.441 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.749 -2.330 3.034 1.00 0.00 H new ATOM 446 N MET A 32 2.410 -5.254 -2.781 1.00 0.00 N ATOM 447 CA MET A 32 1.523 -6.071 -1.971 1.00 0.00 C ATOM 448 C MET A 32 1.912 -7.543 -2.054 1.00 0.00 C ATOM 449 O MET A 32 1.931 -8.137 -3.121 1.00 0.00 O ATOM 450 CB MET A 32 0.112 -5.866 -2.467 1.00 0.00 C ATOM 451 CG MET A 32 -0.458 -4.506 -2.106 1.00 0.00 C ATOM 452 SD MET A 32 -2.187 -4.588 -1.601 1.00 0.00 S ATOM 453 CE MET A 32 -2.870 -3.199 -2.503 1.00 0.00 C ATOM 0 HA MET A 32 1.600 -5.774 -0.925 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.094 -5.984 -3.550 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.529 -6.643 -2.051 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.132 -4.072 -1.299 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.365 -3.839 -2.963 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.937 -3.118 -2.293 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.369 -2.282 -2.193 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.721 -3.351 -3.572 1.00 0.00 H new ATOM 463 N ILE A 33 2.294 -8.096 -0.925 1.00 0.00 N ATOM 464 CA ILE A 33 2.772 -9.461 -0.852 1.00 0.00 C ATOM 465 C ILE A 33 1.722 -10.444 -0.364 1.00 0.00 C ATOM 466 O ILE A 33 1.197 -10.310 0.737 1.00 0.00 O ATOM 467 CB ILE A 33 3.990 -9.468 0.097 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.953 -10.610 -0.192 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.539 -9.502 1.546 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.285 -11.949 -0.262 1.00 0.00 C ATOM 0 H ILE A 33 2.282 -7.611 -0.028 1.00 0.00 H new ATOM 0 HA ILE A 33 3.036 -9.791 -1.857 1.00 0.00 H new ATOM 0 HB ILE A 33 4.536 -8.542 -0.084 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.462 -10.416 -1.136 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.719 -10.634 0.583 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.412 -9.506 2.199 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.931 -8.622 1.759 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.949 -10.402 1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.030 -12.717 -0.471 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.800 -12.164 0.690 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.539 -11.942 -1.056 1.00 0.00 H new ATOM 482 N CYS A 34 1.457 -11.466 -1.170 1.00 0.00 N ATOM 483 CA CYS A 34 0.522 -12.491 -0.772 1.00 0.00 C ATOM 484 C CYS A 34 1.286 -13.560 -0.013 1.00 0.00 C ATOM 485 O CYS A 34 1.861 -14.442 -0.633 1.00 0.00 O ATOM 486 CB CYS A 34 -0.145 -13.120 -1.987 1.00 0.00 C ATOM 487 SG CYS A 34 -1.495 -14.243 -1.583 1.00 0.00 S ATOM 0 H CYS A 34 1.875 -11.599 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.254 -12.048 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.526 -12.327 -2.631 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.606 -13.663 -2.561 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.117 -14.583 -2.673 1.00 0.00 H new ATOM 493 N PRO A 35 1.301 -13.507 1.330 1.00 0.00 N ATOM 494 CA PRO A 35 2.020 -14.473 2.168 1.00 0.00 C ATOM 495 C PRO A 35 1.884 -15.918 1.695 1.00 0.00 C ATOM 496 O PRO A 35 2.637 -16.792 2.126 1.00 0.00 O ATOM 497 CB PRO A 35 1.382 -14.298 3.559 1.00 0.00 C ATOM 498 CG PRO A 35 0.271 -13.314 3.377 1.00 0.00 C ATOM 499 CD PRO A 35 0.611 -12.517 2.155 1.00 0.00 C ATOM 0 HA PRO A 35 3.093 -14.284 2.144 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.005 -15.248 3.938 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.113 -13.934 4.281 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.684 -13.824 3.255 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.178 -12.667 4.249 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.279 -12.125 1.663 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.249 -11.664 2.388 1.00 0.00 H new ATOM 507 N GLU A 36 0.917 -16.170 0.832 1.00 0.00 N ATOM 508 CA GLU A 36 0.670 -17.506 0.325 1.00 0.00 C ATOM 509 C GLU A 36 1.561 -17.810 -0.869 1.00 0.00 C ATOM 510 O GLU A 36 2.484 -18.612 -0.778 1.00 0.00 O ATOM 511 CB GLU A 36 -0.799 -17.641 -0.057 1.00 0.00 C ATOM 512 CG GLU A 36 -1.701 -18.028 1.102 1.00 0.00 C ATOM 513 CD GLU A 36 -1.292 -19.331 1.755 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.405 -20.021 1.209 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.863 -19.664 2.814 1.00 0.00 O ATOM 0 H GLU A 36 0.285 -15.459 0.465 1.00 0.00 H new ATOM 0 HA GLU A 36 0.907 -18.227 1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.145 -16.695 -0.474 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.893 -18.389 -0.844 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.687 -17.233 1.848 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.727 -18.112 0.745 1.00 0.00 H new ATOM 522 N CYS A 37 1.326 -17.118 -1.974 1.00 0.00 N ATOM 523 CA CYS A 37 2.159 -17.297 -3.159 1.00 0.00 C ATOM 524 C CYS A 37 3.291 -16.305 -3.086 1.00 0.00 C ATOM 525 O CYS A 37 4.316 -16.451 -3.740 1.00 0.00 O ATOM 526 CB CYS A 37 1.372 -17.093 -4.458 1.00 0.00 C ATOM 527 SG CYS A 37 0.265 -15.663 -4.451 1.00 0.00 S ATOM 0 H CYS A 37 0.576 -16.435 -2.077 1.00 0.00 H new ATOM 0 HA CYS A 37 2.532 -18.321 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.078 -16.986 -5.282 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.785 -17.990 -4.656 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.816 -15.954 -3.790 1.00 0.00 H new ATOM 533 N GLY A 38 3.062 -15.290 -2.268 1.00 0.00 N ATOM 534 CA GLY A 38 4.009 -14.237 -2.055 1.00 0.00 C ATOM 535 C GLY A 38 4.170 -13.362 -3.273 1.00 0.00 C ATOM 536 O GLY A 38 5.269 -12.920 -3.610 1.00 0.00 O ATOM 0 H GLY A 38 2.200 -15.184 -1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.688 -13.627 -1.211 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.974 -14.667 -1.788 1.00 0.00 H new ATOM 540 N LEU A 39 3.048 -13.122 -3.925 1.00 0.00 N ATOM 541 CA LEU A 39 2.989 -12.305 -5.122 1.00 0.00 C ATOM 542 C LEU A 39 3.046 -10.827 -4.756 1.00 0.00 C ATOM 543 O LEU A 39 2.564 -10.433 -3.695 1.00 0.00 O ATOM 544 CB LEU A 39 1.684 -12.593 -5.854 1.00 0.00 C ATOM 545 CG LEU A 39 0.479 -11.884 -5.250 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.225 -10.589 -5.985 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.752 -12.766 -5.263 1.00 0.00 C ATOM 0 H LEU A 39 2.143 -13.493 -3.635 1.00 0.00 H new ATOM 0 HA LEU A 39 3.839 -12.543 -5.761 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.788 -12.292 -6.897 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.503 -13.668 -5.849 1.00 0.00 H new ATOM 0 HG LEU A 39 0.701 -11.661 -4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.638 -10.086 -5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.101 -9.945 -5.901 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.029 -10.800 -7.036 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.591 -12.226 -4.824 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.993 -13.039 -6.290 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.559 -13.669 -4.684 1.00 0.00 H new ATOM 559 N VAL A 40 3.658 -10.026 -5.623 1.00 0.00 N ATOM 560 CA VAL A 40 3.806 -8.604 -5.380 1.00 0.00 C ATOM 561 C VAL A 40 2.979 -7.771 -6.352 1.00 0.00 C ATOM 562 O VAL A 40 3.211 -7.798 -7.560 1.00 0.00 O ATOM 563 CB VAL A 40 5.282 -8.190 -5.500 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.457 -6.714 -5.187 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.144 -9.042 -4.587 1.00 0.00 C ATOM 0 H VAL A 40 4.060 -10.345 -6.504 1.00 0.00 H new ATOM 0 HA VAL A 40 3.445 -8.415 -4.369 1.00 0.00 H new ATOM 0 HB VAL A 40 5.603 -8.354 -6.529 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.509 -6.445 -5.279 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.869 -6.121 -5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.119 -6.515 -4.170 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.186 -8.738 -4.682 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.821 -8.911 -3.554 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.045 -10.091 -4.867 1.00 0.00 H new ATOM 575 N VAL A 41 2.038 -7.000 -5.813 1.00 0.00 N ATOM 576 CA VAL A 41 1.211 -6.126 -6.637 1.00 0.00 C ATOM 577 C VAL A 41 1.314 -4.687 -6.147 1.00 0.00 C ATOM 578 O VAL A 41 1.169 -4.426 -4.953 1.00 0.00 O ATOM 579 CB VAL A 41 -0.289 -6.496 -6.636 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.897 -6.277 -8.015 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.521 -7.905 -6.172 1.00 0.00 C ATOM 0 H VAL A 41 1.831 -6.963 -4.815 1.00 0.00 H new ATOM 0 HA VAL A 41 1.595 -6.247 -7.650 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.785 -5.835 -5.925 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.954 -6.543 -7.993 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.793 -5.229 -8.296 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.380 -6.902 -8.744 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.589 -8.122 -6.187 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.001 -8.597 -6.835 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.142 -8.021 -5.157 1.00 0.00 H new