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 143:sc= -1.52 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.14! C(o=-14!,f=-17!) USER MOD Set 1.3: A 34 CYS SG : rot 65:sc= -3.59 USER MOD Set 1.4: A 37 CYS SG : rot -39:sc= -2.95! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl -151:sc= -0.0311 (180deg=-0.622) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.528 -11.701 -3.080 1.00 0.00 N ATOM 199 CA CYS A 15 -4.893 -12.556 -4.076 1.00 0.00 C ATOM 200 C CYS A 15 -5.930 -13.259 -4.946 1.00 0.00 C ATOM 201 O CYS A 15 -6.907 -13.810 -4.436 1.00 0.00 O ATOM 202 CB CYS A 15 -4.022 -13.605 -3.389 1.00 0.00 C ATOM 203 SG CYS A 15 -2.856 -14.437 -4.492 1.00 0.00 S ATOM 0 HA CYS A 15 -4.277 -11.921 -4.712 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.465 -13.127 -2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.668 -14.353 -2.930 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.737 -14.646 -3.863 1.00 0.00 H new ATOM 209 N PRO A 16 -5.724 -13.273 -6.275 1.00 0.00 N ATOM 210 CA PRO A 16 -6.641 -13.940 -7.201 1.00 0.00 C ATOM 211 C PRO A 16 -6.608 -15.454 -7.027 1.00 0.00 C ATOM 212 O PRO A 16 -7.534 -16.159 -7.432 1.00 0.00 O ATOM 213 CB PRO A 16 -6.105 -13.549 -8.581 1.00 0.00 C ATOM 214 CG PRO A 16 -4.663 -13.255 -8.355 1.00 0.00 C ATOM 215 CD PRO A 16 -4.578 -12.662 -6.976 1.00 0.00 C ATOM 0 HA PRO A 16 -7.678 -13.647 -7.040 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.237 -14.357 -9.301 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.629 -12.680 -8.978 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.063 -14.162 -8.429 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.283 -12.560 -9.104 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.633 -12.905 -6.491 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.654 -11.575 -7.000 1.00 0.00 H new ATOM 223 N ASN A 17 -5.532 -15.948 -6.417 1.00 0.00 N ATOM 224 CA ASN A 17 -5.368 -17.375 -6.181 1.00 0.00 C ATOM 225 C ASN A 17 -5.427 -17.697 -4.688 1.00 0.00 C ATOM 226 O ASN A 17 -5.525 -18.863 -4.303 1.00 0.00 O ATOM 227 CB ASN A 17 -4.038 -17.857 -6.766 1.00 0.00 C ATOM 228 CG ASN A 17 -4.210 -18.553 -8.101 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.111 -17.930 -9.157 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.469 -19.855 -8.058 1.00 0.00 N ATOM 0 H ASN A 17 -4.759 -15.375 -6.077 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.188 -17.895 -6.676 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.368 -17.006 -6.887 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.561 -18.540 -6.063 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.594 -20.379 -8.924 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.542 -20.331 -7.159 1.00 0.00 H new ATOM 237 N HIS A 18 -5.372 -16.664 -3.850 1.00 0.00 N ATOM 238 CA HIS A 18 -5.424 -16.857 -2.406 1.00 0.00 C ATOM 239 C HIS A 18 -6.432 -15.918 -1.754 1.00 0.00 C ATOM 240 O HIS A 18 -6.065 -14.852 -1.253 1.00 0.00 O ATOM 241 CB HIS A 18 -4.055 -16.627 -1.776 1.00 0.00 C ATOM 242 CG HIS A 18 -3.055 -17.694 -2.070 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.842 -17.434 -2.664 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.072 -19.017 -1.809 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.149 -18.553 -2.756 1.00 0.00 C ATOM 246 NE2 HIS A 18 -1.874 -19.534 -2.245 1.00 0.00 N ATOM 0 H HIS A 18 -5.292 -15.691 -4.145 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.736 -17.887 -2.235 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.663 -15.672 -2.126 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.175 -16.546 -0.696 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.527 -16.518 -2.984 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.876 -19.568 -1.344 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.159 -18.651 -3.177 1.00 0.00 H new ATOM 255 N PRO A 19 -7.716 -16.306 -1.725 1.00 0.00 N ATOM 256 CA PRO A 19 -8.756 -15.492 -1.102 1.00 0.00 C ATOM 257 C PRO A 19 -8.439 -15.242 0.367 1.00 0.00 C ATOM 258 O PRO A 19 -8.617 -14.135 0.875 1.00 0.00 O ATOM 259 CB PRO A 19 -10.028 -16.337 -1.247 1.00 0.00 C ATOM 260 CG PRO A 19 -9.551 -17.721 -1.543 1.00 0.00 C ATOM 261 CD PRO A 19 -8.247 -17.565 -2.269 1.00 0.00 C ATOM 0 HA PRO A 19 -8.851 -14.509 -1.563 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.622 -16.313 -0.334 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.662 -15.959 -2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.420 -18.293 -0.624 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.275 -18.261 -2.154 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.576 -18.402 -2.078 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.390 -17.510 -3.348 1.00 0.00 H new ATOM 269 N ASP A 20 -7.965 -16.287 1.040 1.00 0.00 N ATOM 270 CA ASP A 20 -7.616 -16.200 2.453 1.00 0.00 C ATOM 271 C ASP A 20 -6.305 -15.439 2.663 1.00 0.00 C ATOM 272 O ASP A 20 -5.948 -15.118 3.796 1.00 0.00 O ATOM 273 CB ASP A 20 -7.504 -17.601 3.055 1.00 0.00 C ATOM 274 CG ASP A 20 -8.842 -18.134 3.530 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.211 -17.862 4.692 1.00 0.00 O ATOM 276 OD2 ASP A 20 -9.520 -18.822 2.739 1.00 0.00 O ATOM 0 H ASP A 20 -7.814 -17.207 0.627 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.410 -15.649 2.957 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.088 -18.281 2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.807 -17.579 3.892 1.00 0.00 H new ATOM 281 N ALA A 21 -5.595 -15.137 1.575 1.00 0.00 N ATOM 282 CA ALA A 21 -4.340 -14.397 1.678 1.00 0.00 C ATOM 283 C ALA A 21 -4.544 -12.937 1.326 1.00 0.00 C ATOM 284 O ALA A 21 -4.808 -12.578 0.177 1.00 0.00 O ATOM 285 CB ALA A 21 -3.265 -15.014 0.805 1.00 0.00 C ATOM 0 H ALA A 21 -5.864 -15.390 0.624 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.004 -14.456 2.713 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.343 -14.441 0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.088 -16.043 1.118 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.590 -15.003 -0.235 1.00 0.00 H new ATOM 291 N ILE A 22 -4.462 -12.130 2.344 1.00 0.00 N ATOM 292 CA ILE A 22 -4.681 -10.719 2.190 1.00 0.00 C ATOM 293 C ILE A 22 -3.402 -9.934 1.892 1.00 0.00 C ATOM 294 O ILE A 22 -2.965 -9.115 2.699 1.00 0.00 O ATOM 295 CB ILE A 22 -5.395 -10.130 3.411 1.00 0.00 C ATOM 296 CG1 ILE A 22 -5.923 -11.219 4.353 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.539 -9.272 2.933 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.921 -12.152 3.703 1.00 0.00 C ATOM 0 H ILE A 22 -4.244 -12.426 3.295 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.324 -10.614 1.316 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.676 -9.537 3.975 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.082 -11.803 4.726 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.390 -10.745 5.216 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.057 -8.845 3.792 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.154 -8.468 2.306 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.234 -9.881 2.356 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.250 -12.895 4.429 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.781 -11.580 3.354 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.452 -12.654 2.857 1.00 0.00 H new ATOM 310 N LEU A 23 -2.826 -10.198 0.705 1.00 0.00 N ATOM 311 CA LEU A 23 -1.601 -9.521 0.243 1.00 0.00 C ATOM 312 C LEU A 23 -1.271 -8.341 1.149 1.00 0.00 C ATOM 313 O LEU A 23 -2.042 -7.395 1.257 1.00 0.00 O ATOM 314 CB LEU A 23 -1.767 -9.031 -1.202 1.00 0.00 C ATOM 315 CG LEU A 23 -1.238 -9.975 -2.288 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.290 -11.005 -2.636 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.821 -9.186 -3.525 1.00 0.00 C ATOM 0 H LEU A 23 -3.194 -10.882 0.043 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.782 -10.240 0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.826 -8.852 -1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.260 -8.071 -1.302 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.358 -10.494 -1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.905 -11.671 -3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.539 -11.585 -1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.184 -10.502 -3.003 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.448 -9.872 -4.285 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.681 -8.643 -3.917 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.036 -8.479 -3.258 1.00 0.00 H new ATOM 329 N VAL A 24 -0.154 -8.419 1.838 1.00 0.00 N ATOM 330 CA VAL A 24 0.218 -7.370 2.767 1.00 0.00 C ATOM 331 C VAL A 24 0.888 -6.190 2.082 1.00 0.00 C ATOM 332 O VAL A 24 1.467 -6.318 1.007 1.00 0.00 O ATOM 333 CB VAL A 24 1.089 -7.929 3.889 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.279 -6.901 4.995 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.440 -9.200 4.417 1.00 0.00 C ATOM 0 H VAL A 24 0.510 -9.191 1.775 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.705 -6.987 3.203 1.00 0.00 H new ATOM 0 HB VAL A 24 2.081 -8.164 3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.903 -7.324 5.782 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.762 -6.013 4.587 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.308 -6.628 5.409 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.050 -9.613 5.220 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.555 -8.969 4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.359 -9.929 3.611 1.00 0.00 H new ATOM 345 N GLU A 25 0.772 -5.044 2.737 1.00 0.00 N ATOM 346 CA GLU A 25 1.308 -3.794 2.250 1.00 0.00 C ATOM 347 C GLU A 25 2.804 -3.743 2.426 1.00 0.00 C ATOM 348 O GLU A 25 3.333 -3.955 3.517 1.00 0.00 O ATOM 349 CB GLU A 25 0.649 -2.613 2.967 1.00 0.00 C ATOM 350 CG GLU A 25 -0.120 -1.688 2.035 1.00 0.00 C ATOM 351 CD GLU A 25 0.263 -0.231 2.211 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.474 0.072 2.181 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.650 0.606 2.378 1.00 0.00 O ATOM 0 H GLU A 25 0.295 -4.962 3.635 1.00 0.00 H new ATOM 0 HA GLU A 25 1.087 -3.725 1.185 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.031 -2.994 3.729 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.417 -2.038 3.484 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.063 -1.985 1.002 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.189 -1.803 2.216 1.00 0.00 H new ATOM 446 N MET A 32 2.488 -5.103 -2.608 1.00 0.00 N ATOM 447 CA MET A 32 1.637 -5.970 -1.823 1.00 0.00 C ATOM 448 C MET A 32 1.998 -7.435 -2.004 1.00 0.00 C ATOM 449 O MET A 32 1.910 -7.986 -3.091 1.00 0.00 O ATOM 450 CB MET A 32 0.217 -5.704 -2.238 1.00 0.00 C ATOM 451 CG MET A 32 -0.327 -4.397 -1.687 1.00 0.00 C ATOM 452 SD MET A 32 -2.116 -4.264 -1.857 1.00 0.00 S ATOM 453 CE MET A 32 -2.628 -4.373 -0.144 1.00 0.00 C ATOM 0 HA MET A 32 1.771 -5.758 -0.762 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.160 -5.685 -3.326 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.415 -6.525 -1.900 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.059 -4.311 -0.634 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.146 -3.563 -2.206 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.624 -4.812 -0.089 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.925 -4.998 0.407 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.647 -3.375 0.294 1.00 0.00 H new ATOM 463 N ILE A 33 2.458 -8.045 -0.939 1.00 0.00 N ATOM 464 CA ILE A 33 2.895 -9.417 -0.981 1.00 0.00 C ATOM 465 C ILE A 33 1.858 -10.378 -0.414 1.00 0.00 C ATOM 466 O ILE A 33 1.380 -10.207 0.703 1.00 0.00 O ATOM 467 CB ILE A 33 4.213 -9.523 -0.201 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.187 -10.474 -0.897 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.949 -9.928 1.239 1.00 0.00 C ATOM 470 CD1 ILE A 33 5.157 -11.877 -0.361 1.00 0.00 C ATOM 0 H ILE A 33 2.539 -7.605 -0.022 1.00 0.00 H new ATOM 0 HA ILE A 33 3.039 -9.706 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 33 4.686 -8.541 -0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.957 -10.498 -1.962 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.198 -10.079 -0.798 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.895 -9.998 1.776 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.315 -9.181 1.717 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.448 -10.896 1.259 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.875 -12.490 -0.906 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.417 -11.868 0.697 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.157 -12.293 -0.485 1.00 0.00 H new ATOM 482 N CYS A 34 1.535 -11.405 -1.185 1.00 0.00 N ATOM 483 CA CYS A 34 0.585 -12.406 -0.746 1.00 0.00 C ATOM 484 C CYS A 34 1.298 -13.434 0.122 1.00 0.00 C ATOM 485 O CYS A 34 1.929 -14.338 -0.403 1.00 0.00 O ATOM 486 CB CYS A 34 -0.034 -13.104 -1.949 1.00 0.00 C ATOM 487 SG CYS A 34 -1.302 -14.318 -1.534 1.00 0.00 S ATOM 0 H CYS A 34 1.918 -11.564 -2.117 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.203 -11.920 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.470 -12.351 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.756 -13.600 -2.513 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.317 -13.716 -0.989 1.00 0.00 H new ATOM 493 N PRO A 35 1.199 -13.327 1.458 1.00 0.00 N ATOM 494 CA PRO A 35 1.852 -14.252 2.390 1.00 0.00 C ATOM 495 C PRO A 35 1.807 -15.711 1.941 1.00 0.00 C ATOM 496 O PRO A 35 2.587 -16.537 2.414 1.00 0.00 O ATOM 497 CB PRO A 35 1.065 -14.069 3.699 1.00 0.00 C ATOM 498 CG PRO A 35 -0.012 -13.070 3.401 1.00 0.00 C ATOM 499 CD PRO A 35 0.430 -12.316 2.180 1.00 0.00 C ATOM 0 HA PRO A 35 2.916 -14.030 2.475 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.638 -15.015 4.032 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.715 -13.714 4.498 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.965 -13.568 3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.157 -12.393 4.243 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.416 -11.954 1.596 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.037 -11.447 2.435 1.00 0.00 H new ATOM 507 N GLU A 36 0.874 -16.029 1.059 1.00 0.00 N ATOM 508 CA GLU A 36 0.705 -17.388 0.583 1.00 0.00 C ATOM 509 C GLU A 36 1.589 -17.673 -0.626 1.00 0.00 C ATOM 510 O GLU A 36 2.529 -18.458 -0.542 1.00 0.00 O ATOM 511 CB GLU A 36 -0.763 -17.620 0.240 1.00 0.00 C ATOM 512 CG GLU A 36 -1.604 -18.052 1.431 1.00 0.00 C ATOM 513 CD GLU A 36 -1.314 -19.476 1.862 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.182 -19.948 1.629 1.00 0.00 O ATOM 515 OE2 GLU A 36 -2.219 -20.119 2.433 1.00 0.00 O ATOM 0 H GLU A 36 0.219 -15.358 0.657 1.00 0.00 H new ATOM 0 HA GLU A 36 1.010 -18.074 1.373 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.180 -16.703 -0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.830 -18.381 -0.537 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.417 -17.378 2.267 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.660 -17.961 1.178 1.00 0.00 H new ATOM 522 N CYS A 37 1.330 -16.991 -1.734 1.00 0.00 N ATOM 523 CA CYS A 37 2.157 -17.165 -2.926 1.00 0.00 C ATOM 524 C CYS A 37 3.287 -16.166 -2.852 1.00 0.00 C ATOM 525 O CYS A 37 4.325 -16.311 -3.493 1.00 0.00 O ATOM 526 CB CYS A 37 1.357 -16.959 -4.219 1.00 0.00 C ATOM 527 SG CYS A 37 0.363 -15.452 -4.257 1.00 0.00 S ATOM 0 H CYS A 37 0.567 -16.322 -1.835 1.00 0.00 H new ATOM 0 HA CYS A 37 2.536 -18.187 -2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.050 -16.943 -5.060 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.699 -17.816 -4.364 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.163 -15.250 -3.086 1.00 0.00 H new ATOM 533 N GLY A 38 3.048 -15.155 -2.036 1.00 0.00 N ATOM 534 CA GLY A 38 3.990 -14.102 -1.808 1.00 0.00 C ATOM 535 C GLY A 38 4.210 -13.245 -3.024 1.00 0.00 C ATOM 536 O GLY A 38 5.293 -12.701 -3.234 1.00 0.00 O ATOM 0 H GLY A 38 2.179 -15.052 -1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.638 -13.477 -0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.941 -14.533 -1.495 1.00 0.00 H new ATOM 540 N LEU A 39 3.161 -13.109 -3.814 1.00 0.00 N ATOM 541 CA LEU A 39 3.206 -12.296 -5.005 1.00 0.00 C ATOM 542 C LEU A 39 3.262 -10.826 -4.608 1.00 0.00 C ATOM 543 O LEU A 39 2.860 -10.475 -3.499 1.00 0.00 O ATOM 544 CB LEU A 39 1.974 -12.582 -5.869 1.00 0.00 C ATOM 545 CG LEU A 39 0.776 -11.658 -5.628 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.647 -10.675 -6.769 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.507 -12.456 -5.454 1.00 0.00 C ATOM 0 H LEU A 39 2.261 -13.558 -3.646 1.00 0.00 H new ATOM 0 HA LEU A 39 4.096 -12.535 -5.587 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.262 -12.510 -6.918 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.659 -13.611 -5.694 1.00 0.00 H new ATOM 0 HG LEU A 39 0.946 -11.105 -4.704 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.207 -10.021 -6.591 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.555 -10.076 -6.837 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.500 -11.218 -7.702 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.340 -11.774 -5.285 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.696 -13.042 -6.353 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.406 -13.125 -4.599 1.00 0.00 H new ATOM 559 N VAL A 40 3.800 -9.989 -5.487 1.00 0.00 N ATOM 560 CA VAL A 40 3.937 -8.572 -5.199 1.00 0.00 C ATOM 561 C VAL A 40 3.144 -7.721 -6.182 1.00 0.00 C ATOM 562 O VAL A 40 3.392 -7.754 -7.387 1.00 0.00 O ATOM 563 CB VAL A 40 5.416 -8.136 -5.226 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.581 -6.782 -4.558 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.303 -9.177 -4.554 1.00 0.00 C ATOM 0 H VAL A 40 4.148 -10.270 -6.404 1.00 0.00 H new ATOM 0 HA VAL A 40 3.537 -8.416 -4.197 1.00 0.00 H new ATOM 0 HB VAL A 40 5.727 -8.050 -6.267 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.630 -6.488 -4.585 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.983 -6.040 -5.087 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.248 -6.845 -3.522 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.341 -8.846 -4.586 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.994 -9.303 -3.516 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.209 -10.128 -5.078 1.00 0.00 H new ATOM 575 N VAL A 41 2.202 -6.941 -5.658 1.00 0.00 N ATOM 576 CA VAL A 41 1.389 -6.061 -6.488 1.00 0.00 C ATOM 577 C VAL A 41 1.316 -4.661 -5.881 1.00 0.00 C ATOM 578 O VAL A 41 1.076 -4.510 -4.689 1.00 0.00 O ATOM 579 CB VAL A 41 -0.062 -6.568 -6.651 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.938 -5.517 -7.320 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.105 -7.861 -7.437 1.00 0.00 C ATOM 0 H VAL A 41 1.984 -6.902 -4.662 1.00 0.00 H new ATOM 0 HA VAL A 41 1.875 -6.044 -7.464 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.454 -6.760 -5.652 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.953 -5.901 -7.422 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.951 -4.613 -6.711 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.538 -5.284 -8.307 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.139 -8.193 -7.535 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.320 -7.699 -8.428 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.473 -8.624 -6.915 1.00 0.00 H new