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 -129:sc= -2.51 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.32! C(o=-17!,f=-20!) USER MOD Set 1.3: A 34 CYS SG : rot 171:sc= -1.99 USER MOD Set 1.4: A 37 CYS SG : rot -34:sc= -5.85! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl 133:sc= -2.01 (180deg=-5.42!) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.694 -11.814 -2.812 1.00 0.00 N ATOM 199 CA CYS A 15 -5.027 -12.541 -3.884 1.00 0.00 C ATOM 200 C CYS A 15 -6.051 -13.180 -4.816 1.00 0.00 C ATOM 201 O CYS A 15 -7.048 -13.741 -4.358 1.00 0.00 O ATOM 202 CB CYS A 15 -4.132 -13.626 -3.291 1.00 0.00 C ATOM 203 SG CYS A 15 -3.105 -14.502 -4.494 1.00 0.00 S ATOM 0 HA CYS A 15 -4.422 -11.838 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.483 -13.173 -2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.759 -14.352 -2.773 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.254 -15.784 -4.340 1.00 0.00 H new ATOM 209 N PRO A 16 -5.824 -13.117 -6.138 1.00 0.00 N ATOM 210 CA PRO A 16 -6.741 -13.707 -7.116 1.00 0.00 C ATOM 211 C PRO A 16 -6.883 -15.214 -6.929 1.00 0.00 C ATOM 212 O PRO A 16 -7.867 -15.811 -7.365 1.00 0.00 O ATOM 213 CB PRO A 16 -6.086 -13.392 -8.467 1.00 0.00 C ATOM 214 CG PRO A 16 -4.658 -13.116 -8.147 1.00 0.00 C ATOM 215 CD PRO A 16 -4.665 -12.480 -6.787 1.00 0.00 C ATOM 0 HA PRO A 16 -7.751 -13.307 -7.021 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.181 -14.230 -9.157 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.557 -12.532 -8.943 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.072 -14.035 -8.147 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.211 -12.453 -8.888 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.740 -12.674 -6.244 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.779 -11.398 -6.847 1.00 0.00 H new ATOM 223 N ASN A 17 -5.895 -15.825 -6.284 1.00 0.00 N ATOM 224 CA ASN A 17 -5.911 -17.263 -6.044 1.00 0.00 C ATOM 225 C ASN A 17 -5.881 -17.579 -4.548 1.00 0.00 C ATOM 226 O ASN A 17 -6.041 -18.733 -4.149 1.00 0.00 O ATOM 227 CB ASN A 17 -4.717 -17.921 -6.740 1.00 0.00 C ATOM 228 CG ASN A 17 -5.122 -18.691 -7.981 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.154 -18.143 -9.083 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.435 -19.970 -7.808 1.00 0.00 N ATOM 0 H ASN A 17 -5.072 -15.346 -5.918 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.838 -17.663 -6.454 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.991 -17.155 -7.012 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.221 -18.596 -6.043 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.716 -20.539 -8.607 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.395 -20.383 -6.876 1.00 0.00 H new ATOM 237 N HIS A 18 -5.690 -16.554 -3.719 1.00 0.00 N ATOM 238 CA HIS A 18 -5.659 -16.746 -2.273 1.00 0.00 C ATOM 239 C HIS A 18 -6.561 -15.738 -1.565 1.00 0.00 C ATOM 240 O HIS A 18 -6.103 -14.676 -1.140 1.00 0.00 O ATOM 241 CB HIS A 18 -4.237 -16.623 -1.723 1.00 0.00 C ATOM 242 CG HIS A 18 -3.283 -17.681 -2.184 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.086 -17.386 -2.798 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.319 -19.029 -2.064 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.421 -18.503 -3.029 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.148 -19.515 -2.594 1.00 0.00 N ATOM 0 H HIS A 18 -5.555 -15.589 -4.022 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.026 -17.754 -2.079 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.838 -15.649 -2.005 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.282 -16.646 -0.634 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.763 -16.449 -3.037 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.118 -19.613 -1.632 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.449 -18.576 -3.494 1.00 0.00 H new ATOM 255 N PRO A 19 -7.856 -16.058 -1.417 1.00 0.00 N ATOM 256 CA PRO A 19 -8.812 -15.173 -0.747 1.00 0.00 C ATOM 257 C PRO A 19 -8.430 -14.915 0.708 1.00 0.00 C ATOM 258 O PRO A 19 -8.664 -13.829 1.238 1.00 0.00 O ATOM 259 CB PRO A 19 -10.140 -15.937 -0.828 1.00 0.00 C ATOM 260 CG PRO A 19 -9.761 -17.355 -1.088 1.00 0.00 C ATOM 261 CD PRO A 19 -8.487 -17.306 -1.879 1.00 0.00 C ATOM 0 HA PRO A 19 -8.851 -14.189 -1.214 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.705 -15.844 0.100 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.771 -15.546 -1.626 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.619 -17.898 -0.154 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.544 -17.873 -1.642 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.857 -18.173 -1.683 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.679 -17.288 -2.952 1.00 0.00 H new ATOM 269 N ASP A 20 -7.839 -15.920 1.346 1.00 0.00 N ATOM 270 CA ASP A 20 -7.424 -15.803 2.739 1.00 0.00 C ATOM 271 C ASP A 20 -6.060 -15.124 2.853 1.00 0.00 C ATOM 272 O ASP A 20 -5.741 -14.524 3.881 1.00 0.00 O ATOM 273 CB ASP A 20 -7.375 -17.185 3.393 1.00 0.00 C ATOM 274 CG ASP A 20 -8.706 -17.588 3.995 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.542 -16.693 4.240 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.914 -18.799 4.220 1.00 0.00 O ATOM 0 H ASP A 20 -7.637 -16.825 0.920 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.157 -15.185 3.258 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.077 -17.925 2.650 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.612 -17.189 4.171 1.00 0.00 H new ATOM 281 N ALA A 21 -5.261 -15.215 1.793 1.00 0.00 N ATOM 282 CA ALA A 21 -3.936 -14.603 1.778 1.00 0.00 C ATOM 283 C ALA A 21 -4.032 -13.120 1.426 1.00 0.00 C ATOM 284 O ALA A 21 -3.870 -12.724 0.271 1.00 0.00 O ATOM 285 CB ALA A 21 -3.039 -15.341 0.805 1.00 0.00 C ATOM 0 H ALA A 21 -5.508 -15.706 0.934 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.499 -14.678 2.774 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.052 -14.879 0.798 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.950 -16.383 1.111 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.469 -15.292 -0.195 1.00 0.00 H new ATOM 291 N ILE A 22 -4.345 -12.334 2.444 1.00 0.00 N ATOM 292 CA ILE A 22 -4.524 -10.894 2.299 1.00 0.00 C ATOM 293 C ILE A 22 -3.231 -10.153 1.941 1.00 0.00 C ATOM 294 O ILE A 22 -2.607 -9.534 2.802 1.00 0.00 O ATOM 295 CB ILE A 22 -5.113 -10.269 3.577 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.285 -11.118 4.107 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.538 -8.837 3.290 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.648 -10.464 3.987 1.00 0.00 C ATOM 0 H ILE A 22 -4.483 -12.675 3.396 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.221 -10.777 1.469 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.353 -10.251 4.358 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.303 -12.065 3.567 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.101 -11.352 5.155 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.955 -8.393 4.194 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.672 -8.258 2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.291 -8.832 2.502 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.410 -11.135 4.385 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.655 -9.531 4.551 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.860 -10.255 2.938 1.00 0.00 H new ATOM 310 N LEU A 23 -2.848 -10.223 0.654 1.00 0.00 N ATOM 311 CA LEU A 23 -1.634 -9.553 0.153 1.00 0.00 C ATOM 312 C LEU A 23 -1.238 -8.403 1.067 1.00 0.00 C ATOM 313 O LEU A 23 -1.896 -7.368 1.105 1.00 0.00 O ATOM 314 CB LEU A 23 -1.838 -9.009 -1.265 1.00 0.00 C ATOM 315 CG LEU A 23 -1.449 -9.953 -2.399 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.657 -10.770 -2.828 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.878 -9.170 -3.566 1.00 0.00 C ATOM 0 H LEU A 23 -3.363 -10.738 -0.060 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.841 -10.301 0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.888 -8.741 -1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.261 -8.090 -1.368 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.678 -10.637 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.373 -11.442 -3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.020 -11.354 -1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.445 -10.101 -3.172 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.605 -9.857 -4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.625 -8.465 -3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.007 -8.624 -3.240 1.00 0.00 H new ATOM 329 N VAL A 24 -0.181 -8.599 1.819 1.00 0.00 N ATOM 330 CA VAL A 24 0.282 -7.587 2.747 1.00 0.00 C ATOM 331 C VAL A 24 0.984 -6.451 2.017 1.00 0.00 C ATOM 332 O VAL A 24 1.273 -6.549 0.827 1.00 0.00 O ATOM 333 CB VAL A 24 1.194 -8.217 3.808 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.355 -7.297 5.008 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.618 -9.565 4.219 1.00 0.00 C ATOM 0 H VAL A 24 0.378 -9.452 1.808 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.585 -7.160 3.252 1.00 0.00 H new ATOM 0 HB VAL A 24 2.188 -8.366 3.386 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.006 -7.769 5.744 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.795 -6.353 4.686 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.379 -7.108 5.455 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.260 -10.020 4.973 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.381 -9.423 4.631 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.562 -10.218 3.348 1.00 0.00 H new ATOM 345 N GLU A 25 1.224 -5.365 2.734 1.00 0.00 N ATOM 346 CA GLU A 25 1.847 -4.205 2.170 1.00 0.00 C ATOM 347 C GLU A 25 3.342 -4.362 2.155 1.00 0.00 C ATOM 348 O GLU A 25 3.952 -4.875 3.093 1.00 0.00 O ATOM 349 CB GLU A 25 1.448 -2.951 2.946 1.00 0.00 C ATOM 350 CG GLU A 25 0.182 -2.295 2.419 1.00 0.00 C ATOM 351 CD GLU A 25 0.410 -1.553 1.116 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.067 -2.117 0.218 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.071 -0.406 0.996 1.00 0.00 O ATOM 0 H GLU A 25 0.988 -5.275 3.722 1.00 0.00 H new ATOM 0 HA GLU A 25 1.503 -4.097 1.141 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.304 -3.211 3.995 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.266 -2.231 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.583 -3.057 2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.201 -1.600 3.166 1.00 0.00 H new ATOM 446 N MET A 32 2.560 -5.135 -2.830 1.00 0.00 N ATOM 447 CA MET A 32 1.665 -6.000 -2.070 1.00 0.00 C ATOM 448 C MET A 32 2.048 -7.471 -2.202 1.00 0.00 C ATOM 449 O MET A 32 2.061 -8.031 -3.291 1.00 0.00 O ATOM 450 CB MET A 32 0.250 -5.779 -2.554 1.00 0.00 C ATOM 451 CG MET A 32 -0.332 -4.447 -2.104 1.00 0.00 C ATOM 452 SD MET A 32 -2.119 -4.355 -2.323 1.00 0.00 S ATOM 453 CE MET A 32 -2.657 -5.739 -1.322 1.00 0.00 C ATOM 0 HA MET A 32 1.746 -5.744 -1.014 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.233 -5.827 -3.643 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.383 -6.588 -2.189 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.091 -4.287 -1.053 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.140 -3.641 -2.666 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.483 -5.427 -0.683 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.987 -6.551 -1.971 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.829 -6.083 -0.702 1.00 0.00 H new ATOM 463 N ILE A 33 2.414 -8.064 -1.084 1.00 0.00 N ATOM 464 CA ILE A 33 2.870 -9.440 -1.045 1.00 0.00 C ATOM 465 C ILE A 33 1.822 -10.399 -0.507 1.00 0.00 C ATOM 466 O ILE A 33 1.354 -10.257 0.618 1.00 0.00 O ATOM 467 CB ILE A 33 4.130 -9.495 -0.160 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.945 -10.758 -0.410 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.751 -9.381 1.304 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.220 -12.016 -0.014 1.00 0.00 C ATOM 0 H ILE A 33 2.404 -7.604 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 33 3.081 -9.759 -2.066 1.00 0.00 H new ATOM 0 HB ILE A 33 4.760 -8.647 -0.428 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.204 -10.813 -1.467 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.881 -10.695 0.145 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.651 -9.421 1.917 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.238 -8.434 1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.091 -10.205 1.574 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.853 -12.880 -0.217 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.984 -11.981 1.050 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.297 -12.100 -0.588 1.00 0.00 H new ATOM 482 N CYS A 34 1.492 -11.403 -1.306 1.00 0.00 N ATOM 483 CA CYS A 34 0.543 -12.413 -0.885 1.00 0.00 C ATOM 484 C CYS A 34 1.292 -13.492 -0.119 1.00 0.00 C ATOM 485 O CYS A 34 1.853 -14.390 -0.730 1.00 0.00 O ATOM 486 CB CYS A 34 -0.152 -13.038 -2.092 1.00 0.00 C ATOM 487 SG CYS A 34 -1.280 -14.379 -1.679 1.00 0.00 S ATOM 0 H CYS A 34 1.868 -11.537 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.215 -11.951 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.706 -12.262 -2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.606 -13.414 -2.780 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.963 -14.712 -2.734 1.00 0.00 H new ATOM 493 N PRO A 35 1.310 -13.432 1.222 1.00 0.00 N ATOM 494 CA PRO A 35 2.017 -14.406 2.061 1.00 0.00 C ATOM 495 C PRO A 35 1.834 -15.853 1.617 1.00 0.00 C ATOM 496 O PRO A 35 2.558 -16.737 2.070 1.00 0.00 O ATOM 497 CB PRO A 35 1.409 -14.195 3.460 1.00 0.00 C ATOM 498 CG PRO A 35 0.303 -13.206 3.280 1.00 0.00 C ATOM 499 CD PRO A 35 0.639 -12.426 2.044 1.00 0.00 C ATOM 0 HA PRO A 35 3.094 -14.246 2.012 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.032 -15.133 3.868 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.157 -13.821 4.159 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.657 -13.711 3.173 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.223 -12.549 4.146 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.252 -12.030 1.557 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.288 -11.578 2.261 1.00 0.00 H new ATOM 507 N GLU A 36 0.869 -16.099 0.747 1.00 0.00 N ATOM 508 CA GLU A 36 0.604 -17.445 0.279 1.00 0.00 C ATOM 509 C GLU A 36 1.440 -17.768 -0.950 1.00 0.00 C ATOM 510 O GLU A 36 2.337 -18.603 -0.894 1.00 0.00 O ATOM 511 CB GLU A 36 -0.883 -17.605 -0.023 1.00 0.00 C ATOM 512 CG GLU A 36 -1.704 -18.074 1.168 1.00 0.00 C ATOM 513 CD GLU A 36 -1.137 -19.315 1.821 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.266 -19.960 1.205 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.564 -19.643 2.948 1.00 0.00 O ATOM 0 H GLU A 36 0.258 -15.384 0.352 1.00 0.00 H new ATOM 0 HA GLU A 36 0.882 -18.148 1.064 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.278 -16.651 -0.372 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.004 -18.317 -0.839 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.756 -17.273 1.905 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.725 -18.275 0.843 1.00 0.00 H new ATOM 522 N CYS A 37 1.201 -17.058 -2.039 1.00 0.00 N ATOM 523 CA CYS A 37 1.993 -17.259 -3.247 1.00 0.00 C ATOM 524 C CYS A 37 3.163 -16.305 -3.200 1.00 0.00 C ATOM 525 O CYS A 37 4.165 -16.478 -3.885 1.00 0.00 O ATOM 526 CB CYS A 37 1.170 -17.009 -4.517 1.00 0.00 C ATOM 527 SG CYS A 37 0.177 -15.500 -4.478 1.00 0.00 S ATOM 0 H CYS A 37 0.475 -16.345 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 37 2.332 -18.294 -3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.847 -16.962 -5.370 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.509 -17.860 -4.680 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.248 -15.292 -3.267 1.00 0.00 H new ATOM 533 N GLY A 38 2.991 -15.288 -2.369 1.00 0.00 N ATOM 534 CA GLY A 38 3.977 -14.266 -2.181 1.00 0.00 C ATOM 535 C GLY A 38 4.152 -13.418 -3.413 1.00 0.00 C ATOM 536 O GLY A 38 5.258 -12.995 -3.752 1.00 0.00 O ATOM 0 H GLY A 38 2.150 -15.159 -1.806 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.687 -13.632 -1.343 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.930 -14.725 -1.919 1.00 0.00 H new ATOM 540 N LEU A 39 3.035 -13.170 -4.072 1.00 0.00 N ATOM 541 CA LEU A 39 2.996 -12.364 -5.273 1.00 0.00 C ATOM 542 C LEU A 39 3.100 -10.885 -4.914 1.00 0.00 C ATOM 543 O LEU A 39 2.662 -10.479 -3.837 1.00 0.00 O ATOM 544 CB LEU A 39 1.680 -12.622 -5.995 1.00 0.00 C ATOM 545 CG LEU A 39 0.512 -11.813 -5.437 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.342 -10.556 -6.242 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.771 -12.611 -5.416 1.00 0.00 C ATOM 0 H LEU A 39 2.123 -13.526 -3.784 1.00 0.00 H new ATOM 0 HA LEU A 39 3.834 -12.629 -5.918 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.802 -12.387 -7.052 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.441 -13.683 -5.930 1.00 0.00 H new ATOM 0 HG LEU A 39 0.742 -11.555 -4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.492 -9.979 -5.843 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.254 -9.962 -6.186 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.140 -10.814 -7.282 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.575 -11.996 -5.012 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.025 -12.919 -6.430 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.640 -13.494 -4.791 1.00 0.00 H new ATOM 559 N VAL A 40 3.702 -10.098 -5.800 1.00 0.00 N ATOM 560 CA VAL A 40 3.885 -8.677 -5.557 1.00 0.00 C ATOM 561 C VAL A 40 3.074 -7.817 -6.526 1.00 0.00 C ATOM 562 O VAL A 40 3.356 -7.782 -7.723 1.00 0.00 O ATOM 563 CB VAL A 40 5.374 -8.302 -5.672 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.599 -6.851 -5.282 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.217 -9.231 -4.813 1.00 0.00 C ATOM 0 H VAL A 40 4.071 -10.424 -6.693 1.00 0.00 H new ATOM 0 HA VAL A 40 3.527 -8.479 -4.547 1.00 0.00 H new ATOM 0 HB VAL A 40 5.681 -8.419 -6.711 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.658 -6.610 -5.371 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.023 -6.203 -5.942 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.278 -6.697 -4.252 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.268 -8.956 -4.903 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.907 -9.145 -3.772 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.081 -10.259 -5.148 1.00 0.00 H new ATOM 575 N VAL A 41 2.080 -7.103 -5.994 1.00 0.00 N ATOM 576 CA VAL A 41 1.249 -6.220 -6.811 1.00 0.00 C ATOM 577 C VAL A 41 1.541 -4.762 -6.486 1.00 0.00 C ATOM 578 O VAL A 41 1.579 -4.377 -5.320 1.00 0.00 O ATOM 579 CB VAL A 41 -0.266 -6.446 -6.590 1.00 0.00 C ATOM 580 CG1 VAL A 41 -1.085 -5.583 -7.536 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.625 -7.903 -6.760 1.00 0.00 C ATOM 0 H VAL A 41 1.832 -7.119 -5.005 1.00 0.00 H new ATOM 0 HA VAL A 41 1.496 -6.455 -7.846 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.502 -6.153 -5.567 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.147 -5.759 -7.362 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.858 -4.532 -7.359 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.839 -5.838 -8.567 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.695 -8.035 -6.600 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.367 -8.226 -7.768 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.073 -8.501 -6.035 1.00 0.00 H new