USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 133 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 -164:sc= -1.29 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -9.87! C(o=-12!,f=-12!) USER MOD Set 1.3: A 34 CYS SG : rot 174:sc= 0.475 USER MOD Set 1.4: A 37 CYS SG : rot -48:sc= -1.57! USER MOD Single : A 14 THR OG1 : rot -14:sc= 0.586 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.206 -9.485 -4.631 1.00 0.00 N ATOM 188 CA THR A 14 -3.852 -10.871 -4.349 1.00 0.00 C ATOM 189 C THR A 14 -2.601 -11.282 -5.118 1.00 0.00 C ATOM 190 O THR A 14 -2.238 -10.656 -6.114 1.00 0.00 O ATOM 191 CB THR A 14 -5.013 -11.800 -4.711 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.787 -11.249 -5.762 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.943 -12.072 -3.549 1.00 0.00 C ATOM 0 HA THR A 14 -3.645 -10.956 -3.282 1.00 0.00 H new ATOM 0 HB THR A 14 -4.550 -12.739 -5.013 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.552 -10.305 -5.881 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.744 -12.737 -3.872 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.385 -12.542 -2.739 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.370 -11.133 -3.198 1.00 0.00 H new ATOM 201 N CYS A 15 -1.946 -12.339 -4.649 1.00 0.00 N ATOM 202 CA CYS A 15 -0.735 -12.837 -5.291 1.00 0.00 C ATOM 203 C CYS A 15 -1.008 -13.204 -6.750 1.00 0.00 C ATOM 204 O CYS A 15 -2.016 -13.840 -7.058 1.00 0.00 O ATOM 205 CB CYS A 15 -0.205 -14.058 -4.535 1.00 0.00 C ATOM 206 SG CYS A 15 1.317 -14.753 -5.222 1.00 0.00 S ATOM 0 H CYS A 15 -2.234 -12.868 -3.826 1.00 0.00 H new ATOM 0 HA CYS A 15 0.016 -12.048 -5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.027 -13.779 -3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.974 -14.830 -4.530 1.00 0.00 H new ATOM 0 HG CYS A 15 1.506 -15.945 -4.739 1.00 0.00 H new ATOM 211 N PRO A 16 -0.113 -12.806 -7.674 1.00 0.00 N ATOM 212 CA PRO A 16 -0.273 -13.099 -9.103 1.00 0.00 C ATOM 213 C PRO A 16 -0.151 -14.588 -9.409 1.00 0.00 C ATOM 214 O PRO A 16 -0.760 -15.089 -10.354 1.00 0.00 O ATOM 215 CB PRO A 16 0.871 -12.323 -9.760 1.00 0.00 C ATOM 216 CG PRO A 16 1.889 -12.162 -8.686 1.00 0.00 C ATOM 217 CD PRO A 16 1.119 -12.042 -7.401 1.00 0.00 C ATOM 0 HA PRO A 16 -1.261 -12.815 -9.466 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.278 -12.866 -10.613 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.531 -11.356 -10.131 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.565 -13.017 -8.658 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.501 -11.277 -8.858 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.673 -12.458 -6.559 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.902 -11.002 -7.157 1.00 0.00 H new ATOM 225 N ASN A 17 0.643 -15.287 -8.607 1.00 0.00 N ATOM 226 CA ASN A 17 0.848 -16.719 -8.794 1.00 0.00 C ATOM 227 C ASN A 17 0.059 -17.537 -7.771 1.00 0.00 C ATOM 228 O ASN A 17 0.020 -18.765 -7.846 1.00 0.00 O ATOM 229 CB ASN A 17 2.336 -17.059 -8.692 1.00 0.00 C ATOM 230 CG ASN A 17 3.126 -16.555 -9.884 1.00 0.00 C ATOM 231 OD1 ASN A 17 3.174 -15.353 -10.149 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.751 -17.474 -10.610 1.00 0.00 N ATOM 0 H ASN A 17 1.155 -14.886 -7.821 1.00 0.00 H new ATOM 0 HA ASN A 17 0.484 -16.977 -9.788 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.744 -16.625 -7.779 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.455 -18.140 -8.611 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.299 -17.195 -11.424 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.684 -18.459 -10.354 1.00 0.00 H new ATOM 239 N HIS A 18 -0.569 -16.855 -6.815 1.00 0.00 N ATOM 240 CA HIS A 18 -1.351 -17.532 -5.787 1.00 0.00 C ATOM 241 C HIS A 18 -2.715 -16.867 -5.606 1.00 0.00 C ATOM 242 O HIS A 18 -2.863 -15.949 -4.801 1.00 0.00 O ATOM 243 CB HIS A 18 -0.597 -17.535 -4.455 1.00 0.00 C ATOM 244 CG HIS A 18 0.598 -18.433 -4.443 1.00 0.00 C ATOM 245 ND1 HIS A 18 1.846 -17.970 -4.085 1.00 0.00 N ATOM 246 CD2 HIS A 18 0.676 -19.755 -4.726 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.645 -19.024 -4.152 1.00 0.00 C ATOM 248 NE2 HIS A 18 1.982 -20.124 -4.538 1.00 0.00 N ATOM 0 H HIS A 18 -0.551 -15.839 -6.732 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.507 -18.561 -6.112 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.279 -16.518 -4.226 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.279 -17.842 -3.662 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.135 -20.395 -5.040 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.700 -19.001 -3.924 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.375 -21.057 -4.667 1.00 0.00 H new ATOM 256 N PRO A 19 -3.734 -17.327 -6.353 1.00 0.00 N ATOM 257 CA PRO A 19 -5.087 -16.771 -6.262 1.00 0.00 C ATOM 258 C PRO A 19 -5.738 -17.056 -4.913 1.00 0.00 C ATOM 259 O PRO A 19 -6.613 -16.316 -4.465 1.00 0.00 O ATOM 260 CB PRO A 19 -5.847 -17.483 -7.385 1.00 0.00 C ATOM 261 CG PRO A 19 -5.091 -18.745 -7.615 1.00 0.00 C ATOM 262 CD PRO A 19 -3.651 -18.424 -7.335 1.00 0.00 C ATOM 0 HA PRO A 19 -5.087 -15.685 -6.356 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.878 -17.687 -7.097 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.882 -16.873 -8.288 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.448 -19.539 -6.959 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.220 -19.096 -8.639 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.118 -19.285 -6.932 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.124 -18.117 -8.238 1.00 0.00 H new ATOM 270 N ASP A 20 -5.302 -18.134 -4.268 1.00 0.00 N ATOM 271 CA ASP A 20 -5.838 -18.516 -2.967 1.00 0.00 C ATOM 272 C ASP A 20 -5.097 -17.799 -1.843 1.00 0.00 C ATOM 273 O ASP A 20 -5.714 -17.221 -0.949 1.00 0.00 O ATOM 274 CB ASP A 20 -5.740 -20.031 -2.776 1.00 0.00 C ATOM 275 CG ASP A 20 -4.343 -20.558 -3.041 1.00 0.00 C ATOM 276 OD1 ASP A 20 -3.909 -20.527 -4.212 1.00 0.00 O ATOM 277 OD2 ASP A 20 -3.683 -21.003 -2.078 1.00 0.00 O ATOM 0 H ASP A 20 -4.579 -18.758 -4.626 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.887 -18.221 -2.932 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.034 -20.286 -1.758 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.445 -20.525 -3.445 1.00 0.00 H new ATOM 282 N ALA A 21 -3.770 -17.837 -1.900 1.00 0.00 N ATOM 283 CA ALA A 21 -2.942 -17.189 -0.890 1.00 0.00 C ATOM 284 C ALA A 21 -2.875 -15.684 -1.126 1.00 0.00 C ATOM 285 O ALA A 21 -2.326 -15.226 -2.127 1.00 0.00 O ATOM 286 CB ALA A 21 -1.544 -17.789 -0.887 1.00 0.00 C ATOM 0 H ALA A 21 -3.245 -18.310 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.398 -17.360 0.085 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.938 -17.295 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.606 -18.854 -0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.085 -17.648 -1.866 1.00 0.00 H new ATOM 292 N ILE A 22 -3.443 -14.919 -0.199 1.00 0.00 N ATOM 293 CA ILE A 22 -3.455 -13.470 -0.305 1.00 0.00 C ATOM 294 C ILE A 22 -2.228 -12.854 0.357 1.00 0.00 C ATOM 295 O ILE A 22 -1.876 -13.204 1.483 1.00 0.00 O ATOM 296 CB ILE A 22 -4.722 -12.879 0.340 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.960 -13.497 1.722 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.931 -13.094 -0.561 1.00 0.00 C ATOM 299 CD1 ILE A 22 -5.921 -12.703 2.581 1.00 0.00 C ATOM 0 H ILE A 22 -3.902 -15.283 0.636 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.444 -13.230 -1.368 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.576 -11.806 0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.347 -14.508 1.597 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.006 -13.583 2.242 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.817 -12.670 -0.089 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.762 -12.605 -1.520 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.081 -14.162 -0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.042 -13.198 3.544 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.526 -11.699 2.736 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.888 -12.639 2.082 1.00 0.00 H new ATOM 311 N LEU A 23 -1.585 -11.928 -0.348 1.00 0.00 N ATOM 312 CA LEU A 23 -0.399 -11.254 0.172 1.00 0.00 C ATOM 313 C LEU A 23 -0.718 -10.537 1.481 1.00 0.00 C ATOM 314 O LEU A 23 -1.346 -9.477 1.481 1.00 0.00 O ATOM 315 CB LEU A 23 0.132 -10.252 -0.855 1.00 0.00 C ATOM 316 CG LEU A 23 1.344 -10.727 -1.655 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.903 -11.563 -2.845 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.178 -9.542 -2.113 1.00 0.00 C ATOM 0 H LEU A 23 -1.865 -11.627 -1.281 1.00 0.00 H new ATOM 0 HA LEU A 23 0.366 -12.006 0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.671 -10.008 -1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.396 -9.330 -0.337 1.00 0.00 H new ATOM 0 HG LEU A 23 1.961 -11.351 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.779 -11.892 -3.403 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.349 -12.433 -2.493 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.264 -10.964 -3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.037 -9.899 -2.681 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.571 -8.892 -2.743 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.525 -8.984 -1.244 1.00 0.00 H new ATOM 330 N VAL A 24 -0.283 -11.118 2.594 1.00 0.00 N ATOM 331 CA VAL A 24 -0.524 -10.531 3.910 1.00 0.00 C ATOM 332 C VAL A 24 -0.120 -9.060 3.937 1.00 0.00 C ATOM 333 O VAL A 24 0.641 -8.602 3.085 1.00 0.00 O ATOM 334 CB VAL A 24 0.247 -11.284 5.012 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.182 -10.807 6.390 1.00 0.00 C ATOM 336 CG2 VAL A 24 0.047 -12.786 4.875 1.00 0.00 C ATOM 0 H VAL A 24 0.238 -11.995 2.613 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.593 -10.616 4.103 1.00 0.00 H new ATOM 0 HB VAL A 24 1.309 -11.069 4.894 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.374 -11.351 7.153 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.020 -9.740 6.485 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.249 -10.987 6.521 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.599 -13.300 5.662 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.014 -13.021 4.963 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.412 -13.114 3.902 1.00 0.00 H new ATOM 464 N ILE A 33 3.430 -9.612 2.390 1.00 0.00 N ATOM 465 CA ILE A 33 4.149 -10.839 2.072 1.00 0.00 C ATOM 466 C ILE A 33 3.190 -12.008 1.862 1.00 0.00 C ATOM 467 O ILE A 33 2.200 -12.148 2.578 1.00 0.00 O ATOM 468 CB ILE A 33 5.155 -11.202 3.184 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.954 -12.454 2.803 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.431 -11.411 4.506 1.00 0.00 C ATOM 471 CD1 ILE A 33 7.434 -12.193 2.629 1.00 0.00 C ATOM 0 HA ILE A 33 4.692 -10.655 1.145 1.00 0.00 H new ATOM 0 HB ILE A 33 5.854 -10.374 3.300 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.815 -13.213 3.573 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.553 -12.863 1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.154 -11.666 5.280 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.910 -10.495 4.784 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.710 -12.221 4.402 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.938 -13.121 2.360 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.583 -11.457 1.839 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.849 -11.812 3.562 1.00 0.00 H new ATOM 483 N CYS A 34 3.496 -12.852 0.879 1.00 0.00 N ATOM 484 CA CYS A 34 2.663 -14.012 0.582 1.00 0.00 C ATOM 485 C CYS A 34 3.309 -15.283 1.135 1.00 0.00 C ATOM 486 O CYS A 34 4.246 -15.817 0.542 1.00 0.00 O ATOM 487 CB CYS A 34 2.456 -14.129 -0.931 1.00 0.00 C ATOM 488 SG CYS A 34 1.561 -15.605 -1.475 1.00 0.00 S ATOM 0 H CYS A 34 4.313 -12.754 0.277 1.00 0.00 H new ATOM 0 HA CYS A 34 1.692 -13.885 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.915 -13.248 -1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.432 -14.116 -1.417 1.00 0.00 H new ATOM 0 HG CYS A 34 1.336 -15.529 -2.753 1.00 0.00 H new ATOM 493 N PRO A 35 2.823 -15.784 2.288 1.00 0.00 N ATOM 494 CA PRO A 35 3.368 -16.989 2.921 1.00 0.00 C ATOM 495 C PRO A 35 3.524 -18.148 1.942 1.00 0.00 C ATOM 496 O PRO A 35 4.344 -19.041 2.151 1.00 0.00 O ATOM 497 CB PRO A 35 2.338 -17.340 4.009 1.00 0.00 C ATOM 498 CG PRO A 35 1.175 -16.429 3.781 1.00 0.00 C ATOM 499 CD PRO A 35 1.717 -15.222 3.074 1.00 0.00 C ATOM 0 HA PRO A 35 4.370 -16.812 3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.036 -18.385 3.938 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.757 -17.196 5.005 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.409 -16.920 3.181 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.709 -16.149 4.726 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.966 -14.752 2.439 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.062 -14.462 3.775 1.00 0.00 H new ATOM 507 N GLU A 36 2.734 -18.131 0.875 1.00 0.00 N ATOM 508 CA GLU A 36 2.791 -19.186 -0.129 1.00 0.00 C ATOM 509 C GLU A 36 4.132 -19.170 -0.866 1.00 0.00 C ATOM 510 O GLU A 36 4.977 -20.036 -0.637 1.00 0.00 O ATOM 511 CB GLU A 36 1.632 -19.040 -1.112 1.00 0.00 C ATOM 512 CG GLU A 36 1.172 -20.360 -1.709 1.00 0.00 C ATOM 513 CD GLU A 36 0.801 -21.379 -0.650 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.547 -20.972 0.503 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.764 -22.585 -0.974 1.00 0.00 O ATOM 0 H GLU A 36 2.048 -17.401 0.683 1.00 0.00 H new ATOM 0 HA GLU A 36 2.701 -20.147 0.377 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.792 -18.568 -0.603 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.932 -18.371 -1.918 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.312 -20.183 -2.355 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.964 -20.766 -2.338 1.00 0.00 H new ATOM 522 N CYS A 37 4.336 -18.182 -1.738 1.00 0.00 N ATOM 523 CA CYS A 37 5.594 -18.077 -2.476 1.00 0.00 C ATOM 524 C CYS A 37 6.665 -17.433 -1.607 1.00 0.00 C ATOM 525 O CYS A 37 7.799 -17.908 -1.543 1.00 0.00 O ATOM 526 CB CYS A 37 5.429 -17.265 -3.767 1.00 0.00 C ATOM 527 SG CYS A 37 4.572 -15.691 -3.566 1.00 0.00 S ATOM 0 H CYS A 37 3.656 -17.452 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 37 5.898 -19.089 -2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.416 -17.074 -4.188 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.884 -17.869 -4.493 1.00 0.00 H new ATOM 0 HG CYS A 37 3.490 -15.872 -2.869 1.00 0.00 H new ATOM 532 N GLY A 38 6.295 -16.347 -0.940 1.00 0.00 N ATOM 533 CA GLY A 38 7.229 -15.647 -0.082 1.00 0.00 C ATOM 534 C GLY A 38 7.745 -14.369 -0.711 1.00 0.00 C ATOM 535 O GLY A 38 8.946 -14.102 -0.690 1.00 0.00 O ATOM 0 H GLY A 38 5.361 -15.938 -0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.743 -15.412 0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.070 -16.302 0.146 1.00 0.00 H new ATOM 539 N LEU A 39 6.836 -13.573 -1.268 1.00 0.00 N ATOM 540 CA LEU A 39 7.217 -12.315 -1.897 1.00 0.00 C ATOM 541 C LEU A 39 6.977 -11.152 -0.942 1.00 0.00 C ATOM 542 O LEU A 39 6.305 -11.309 0.076 1.00 0.00 O ATOM 543 CB LEU A 39 6.448 -12.115 -3.211 1.00 0.00 C ATOM 544 CG LEU A 39 5.076 -11.439 -3.089 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.106 -10.055 -3.721 1.00 0.00 C ATOM 546 CD2 LEU A 39 3.998 -12.296 -3.735 1.00 0.00 C ATOM 0 H LEU A 39 5.837 -13.776 -1.296 1.00 0.00 H new ATOM 0 HA LEU A 39 8.281 -12.350 -2.131 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.066 -11.520 -3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.311 -13.089 -3.681 1.00 0.00 H new ATOM 0 HG LEU A 39 4.840 -11.330 -2.030 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.125 -9.590 -3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.850 -9.440 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.365 -10.142 -4.776 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.032 -11.800 -3.638 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.229 -12.437 -4.791 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.959 -13.266 -3.239 1.00 0.00 H new ATOM 558 N VAL A 40 7.536 -9.993 -1.273 1.00 0.00 N ATOM 559 CA VAL A 40 7.386 -8.811 -0.434 1.00 0.00 C ATOM 560 C VAL A 40 7.065 -7.574 -1.266 1.00 0.00 C ATOM 561 O VAL A 40 7.880 -7.127 -2.074 1.00 0.00 O ATOM 562 CB VAL A 40 8.661 -8.538 0.388 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.396 -7.477 1.446 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.176 -9.821 1.024 1.00 0.00 C ATOM 0 H VAL A 40 8.095 -9.848 -2.114 1.00 0.00 H new ATOM 0 HA VAL A 40 6.557 -9.015 0.244 1.00 0.00 H new ATOM 0 HB VAL A 40 9.431 -8.163 -0.286 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.307 -7.297 2.017 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.082 -6.552 0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.609 -7.821 2.117 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.076 -9.606 1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.412 -10.232 1.685 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.409 -10.546 0.244 1.00 0.00 H new