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 -163:sc= -0.629 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -6.73! C(o=-7.4!,f=-8!) USER MOD Set 1.3: A 34 CYS SG : rot 165:sc= 0.0573 USER MOD Set 1.4: A 37 CYS SG : rot -41:sc= -0.126 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.15 K(o=-0.15,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.501 -9.384 -4.018 1.00 0.00 N ATOM 188 CA THR A 14 -3.252 -10.823 -4.038 1.00 0.00 C ATOM 189 C THR A 14 -1.897 -11.136 -4.669 1.00 0.00 C ATOM 190 O THR A 14 -1.062 -10.248 -4.842 1.00 0.00 O ATOM 191 CB THR A 14 -4.366 -11.544 -4.802 1.00 0.00 C ATOM 192 OG1 THR A 14 -4.214 -11.366 -6.199 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.753 -11.070 -4.426 1.00 0.00 C ATOM 0 HA THR A 14 -3.240 -11.178 -3.007 1.00 0.00 H new ATOM 0 HB THR A 14 -4.272 -12.594 -4.526 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.935 -11.836 -6.669 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.495 -11.621 -5.004 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.920 -11.242 -3.363 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.844 -10.005 -4.640 1.00 0.00 H new ATOM 201 N CYS A 15 -1.688 -12.402 -5.009 1.00 0.00 N ATOM 202 CA CYS A 15 -0.436 -12.836 -5.618 1.00 0.00 C ATOM 203 C CYS A 15 -0.646 -13.201 -7.088 1.00 0.00 C ATOM 204 O CYS A 15 -1.616 -13.876 -7.433 1.00 0.00 O ATOM 205 CB CYS A 15 0.122 -14.039 -4.859 1.00 0.00 C ATOM 206 SG CYS A 15 1.722 -14.628 -5.460 1.00 0.00 S ATOM 0 H CYS A 15 -2.371 -13.148 -4.873 1.00 0.00 H new ATOM 0 HA CYS A 15 0.277 -12.013 -5.565 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.218 -13.775 -3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.597 -14.856 -4.919 1.00 0.00 H new ATOM 0 HG CYS A 15 1.940 -15.827 -5.009 1.00 0.00 H new ATOM 211 N PRO A 16 0.262 -12.760 -7.978 1.00 0.00 N ATOM 212 CA PRO A 16 0.163 -13.050 -9.414 1.00 0.00 C ATOM 213 C PRO A 16 0.274 -14.542 -9.712 1.00 0.00 C ATOM 214 O PRO A 16 -0.269 -15.029 -10.703 1.00 0.00 O ATOM 215 CB PRO A 16 1.349 -12.292 -10.021 1.00 0.00 C ATOM 216 CG PRO A 16 2.300 -12.095 -8.892 1.00 0.00 C ATOM 217 CD PRO A 16 1.451 -11.950 -7.662 1.00 0.00 C ATOM 0 HA PRO A 16 -0.802 -12.748 -9.822 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.809 -12.861 -10.829 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.033 -11.337 -10.442 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.979 -12.943 -8.801 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.915 -11.209 -9.049 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.964 -12.317 -6.773 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.190 -10.909 -7.473 1.00 0.00 H new ATOM 225 N ASN A 17 0.981 -15.261 -8.848 1.00 0.00 N ATOM 226 CA ASN A 17 1.166 -16.699 -9.018 1.00 0.00 C ATOM 227 C ASN A 17 0.375 -17.492 -7.976 1.00 0.00 C ATOM 228 O ASN A 17 0.266 -18.714 -8.069 1.00 0.00 O ATOM 229 CB ASN A 17 2.650 -17.055 -8.926 1.00 0.00 C ATOM 230 CG ASN A 17 3.085 -18.013 -10.017 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.257 -18.675 -10.642 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.389 -18.091 -10.252 1.00 0.00 N ATOM 0 H ASN A 17 1.436 -14.872 -8.022 1.00 0.00 H new ATOM 0 HA ASN A 17 0.790 -16.968 -10.005 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.244 -16.143 -8.989 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.854 -17.501 -7.953 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.740 -18.719 -10.975 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.040 -17.523 -9.709 1.00 0.00 H new ATOM 239 N HIS A 18 -0.179 -16.793 -6.987 1.00 0.00 N ATOM 240 CA HIS A 18 -0.959 -17.442 -5.939 1.00 0.00 C ATOM 241 C HIS A 18 -2.293 -16.730 -5.734 1.00 0.00 C ATOM 242 O HIS A 18 -2.477 -16.008 -4.755 1.00 0.00 O ATOM 243 CB HIS A 18 -0.178 -17.463 -4.621 1.00 0.00 C ATOM 244 CG HIS A 18 1.041 -18.329 -4.650 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.280 -17.831 -4.317 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.152 -19.643 -4.954 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.110 -18.856 -4.422 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.473 -19.972 -4.806 1.00 0.00 N ATOM 0 H HIS A 18 -0.102 -15.780 -6.891 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.153 -18.467 -6.254 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.118 -16.445 -4.370 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.838 -17.808 -3.825 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.353 -20.304 -5.255 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.170 -18.801 -4.223 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.892 -20.889 -4.958 1.00 0.00 H new ATOM 256 N PRO A 19 -3.249 -16.928 -6.657 1.00 0.00 N ATOM 257 CA PRO A 19 -4.572 -16.302 -6.566 1.00 0.00 C ATOM 258 C PRO A 19 -5.319 -16.720 -5.304 1.00 0.00 C ATOM 259 O PRO A 19 -6.222 -16.020 -4.846 1.00 0.00 O ATOM 260 CB PRO A 19 -5.304 -16.806 -7.817 1.00 0.00 C ATOM 261 CG PRO A 19 -4.550 -18.019 -8.247 1.00 0.00 C ATOM 262 CD PRO A 19 -3.122 -17.777 -7.852 1.00 0.00 C ATOM 0 HA PRO A 19 -4.504 -15.215 -6.514 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.344 -17.046 -7.595 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.312 -16.049 -8.601 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.942 -18.914 -7.765 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.637 -18.172 -9.323 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.601 -18.709 -7.632 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.563 -17.278 -8.644 1.00 0.00 H new ATOM 270 N ASP A 20 -4.934 -17.863 -4.743 1.00 0.00 N ATOM 271 CA ASP A 20 -5.566 -18.369 -3.531 1.00 0.00 C ATOM 272 C ASP A 20 -4.686 -18.112 -2.310 1.00 0.00 C ATOM 273 O ASP A 20 -4.751 -18.842 -1.322 1.00 0.00 O ATOM 274 CB ASP A 20 -5.850 -19.867 -3.664 1.00 0.00 C ATOM 275 CG ASP A 20 -6.876 -20.166 -4.740 1.00 0.00 C ATOM 276 OD1 ASP A 20 -6.617 -19.838 -5.917 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.939 -20.731 -4.405 1.00 0.00 O ATOM 0 H ASP A 20 -4.188 -18.455 -5.109 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.509 -17.839 -3.395 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.922 -20.391 -3.894 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.206 -20.253 -2.709 1.00 0.00 H new ATOM 282 N ALA A 21 -3.866 -17.068 -2.387 1.00 0.00 N ATOM 283 CA ALA A 21 -2.975 -16.711 -1.289 1.00 0.00 C ATOM 284 C ALA A 21 -2.974 -15.206 -1.057 1.00 0.00 C ATOM 285 O ALA A 21 -2.300 -14.459 -1.767 1.00 0.00 O ATOM 286 CB ALA A 21 -1.565 -17.206 -1.569 1.00 0.00 C ATOM 0 H ALA A 21 -3.800 -16.454 -3.199 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.341 -17.194 -0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.912 -16.932 -0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.575 -18.290 -1.680 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.196 -16.751 -2.488 1.00 0.00 H new ATOM 292 N ILE A 22 -3.736 -14.766 -0.064 1.00 0.00 N ATOM 293 CA ILE A 22 -3.832 -13.355 0.261 1.00 0.00 C ATOM 294 C ILE A 22 -2.630 -12.885 1.073 1.00 0.00 C ATOM 295 O ILE A 22 -2.427 -13.319 2.207 1.00 0.00 O ATOM 296 CB ILE A 22 -5.116 -13.060 1.056 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.264 -14.042 2.222 1.00 0.00 C ATOM 298 CG2 ILE A 22 -6.332 -13.123 0.143 1.00 0.00 C ATOM 299 CD1 ILE A 22 -5.624 -13.375 3.531 1.00 0.00 C ATOM 0 H ILE A 22 -4.299 -15.373 0.532 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.855 -12.814 -0.685 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.045 -12.052 1.465 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.031 -14.775 1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.329 -14.589 2.347 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.232 -12.912 0.721 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.229 -12.384 -0.651 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.407 -14.118 -0.295 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.712 -14.130 4.312 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.845 -12.662 3.802 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.574 -12.851 3.423 1.00 0.00 H new ATOM 311 N LEU A 23 -1.839 -11.986 0.491 1.00 0.00 N ATOM 312 CA LEU A 23 -0.665 -11.448 1.169 1.00 0.00 C ATOM 313 C LEU A 23 -1.071 -10.796 2.491 1.00 0.00 C ATOM 314 O LEU A 23 -2.227 -10.412 2.669 1.00 0.00 O ATOM 315 CB LEU A 23 0.037 -10.423 0.274 1.00 0.00 C ATOM 316 CG LEU A 23 0.877 -11.017 -0.859 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.077 -12.053 -1.635 1.00 0.00 C ATOM 318 CD2 LEU A 23 1.370 -9.920 -1.791 1.00 0.00 C ATOM 0 H LEU A 23 -1.991 -11.616 -0.447 1.00 0.00 H new ATOM 0 HA LEU A 23 0.024 -12.267 1.377 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.717 -9.766 -0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.682 -9.802 0.896 1.00 0.00 H new ATOM 0 HG LEU A 23 1.743 -11.511 -0.418 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.692 -12.463 -2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.227 -12.856 -0.963 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.809 -11.583 -2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.965 -10.362 -2.590 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.516 -9.397 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.982 -9.214 -1.230 1.00 0.00 H new ATOM 330 N VAL A 24 -0.124 -10.674 3.416 1.00 0.00 N ATOM 331 CA VAL A 24 -0.405 -10.070 4.716 1.00 0.00 C ATOM 332 C VAL A 24 0.424 -8.808 4.929 1.00 0.00 C ATOM 333 O VAL A 24 1.516 -8.671 4.383 1.00 0.00 O ATOM 334 CB VAL A 24 -0.126 -11.047 5.876 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.882 -10.620 7.124 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.494 -12.471 5.485 1.00 0.00 C ATOM 0 H VAL A 24 0.840 -10.983 3.292 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.465 -9.816 4.714 1.00 0.00 H new ATOM 0 HB VAL A 24 0.942 -11.022 6.094 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.674 -11.320 7.933 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.563 -9.620 7.418 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.952 -10.613 6.917 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.288 -13.142 6.319 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.554 -12.517 5.235 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.096 -12.775 4.621 1.00 0.00 H new ATOM 464 N ILE A 33 3.062 -9.676 2.399 1.00 0.00 N ATOM 465 CA ILE A 33 3.788 -10.941 2.363 1.00 0.00 C ATOM 466 C ILE A 33 2.872 -12.093 1.960 1.00 0.00 C ATOM 467 O ILE A 33 1.823 -12.301 2.567 1.00 0.00 O ATOM 468 CB ILE A 33 4.441 -11.250 3.729 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.367 -12.471 3.627 1.00 0.00 C ATOM 470 CG2 ILE A 33 3.376 -11.454 4.803 1.00 0.00 C ATOM 471 CD1 ILE A 33 4.643 -13.798 3.514 1.00 0.00 C ATOM 0 HA ILE A 33 4.573 -10.839 1.614 1.00 0.00 H new ATOM 0 HB ILE A 33 5.049 -10.393 4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.015 -12.349 2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.012 -12.497 4.505 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.858 -11.670 5.757 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.776 -10.549 4.897 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.733 -12.289 4.524 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.372 -14.606 3.447 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.017 -13.947 4.394 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.019 -13.797 2.620 1.00 0.00 H new ATOM 483 N CYS A 34 3.269 -12.842 0.934 1.00 0.00 N ATOM 484 CA CYS A 34 2.468 -13.967 0.464 1.00 0.00 C ATOM 485 C CYS A 34 2.868 -15.264 1.168 1.00 0.00 C ATOM 486 O CYS A 34 3.976 -15.761 0.981 1.00 0.00 O ATOM 487 CB CYS A 34 2.624 -14.121 -1.047 1.00 0.00 C ATOM 488 SG CYS A 34 1.713 -15.508 -1.765 1.00 0.00 S ATOM 0 H CYS A 34 4.135 -12.691 0.416 1.00 0.00 H new ATOM 0 HA CYS A 34 1.424 -13.763 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.295 -13.200 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.682 -14.241 -1.279 1.00 0.00 H new ATOM 0 HG CYS A 34 1.645 -15.361 -3.055 1.00 0.00 H new ATOM 493 N PRO A 35 1.969 -15.830 1.994 1.00 0.00 N ATOM 494 CA PRO A 35 2.244 -17.072 2.727 1.00 0.00 C ATOM 495 C PRO A 35 2.741 -18.198 1.823 1.00 0.00 C ATOM 496 O PRO A 35 3.380 -19.141 2.291 1.00 0.00 O ATOM 497 CB PRO A 35 0.885 -17.436 3.330 1.00 0.00 C ATOM 498 CG PRO A 35 0.165 -16.139 3.448 1.00 0.00 C ATOM 499 CD PRO A 35 0.620 -15.307 2.282 1.00 0.00 C ATOM 0 HA PRO A 35 3.036 -16.936 3.464 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.343 -18.134 2.692 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.999 -17.916 4.302 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.914 -16.288 3.424 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.398 -15.648 4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.045 -15.418 1.426 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.645 -14.246 2.531 1.00 0.00 H new ATOM 507 N GLU A 36 2.440 -18.105 0.531 1.00 0.00 N ATOM 508 CA GLU A 36 2.856 -19.130 -0.421 1.00 0.00 C ATOM 509 C GLU A 36 4.306 -18.926 -0.864 1.00 0.00 C ATOM 510 O GLU A 36 5.219 -19.539 -0.310 1.00 0.00 O ATOM 511 CB GLU A 36 1.924 -19.142 -1.632 1.00 0.00 C ATOM 512 CG GLU A 36 0.497 -19.542 -1.296 1.00 0.00 C ATOM 513 CD GLU A 36 0.396 -20.963 -0.779 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.159 -21.827 -1.262 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.447 -21.213 0.108 1.00 0.00 O ATOM 0 H GLU A 36 1.912 -17.335 0.121 1.00 0.00 H new ATOM 0 HA GLU A 36 2.794 -20.096 0.080 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.918 -18.151 -2.085 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.320 -19.831 -2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.099 -18.858 -0.547 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.125 -19.438 -2.185 1.00 0.00 H new ATOM 522 N CYS A 37 4.522 -18.067 -1.862 1.00 0.00 N ATOM 523 CA CYS A 37 5.873 -17.809 -2.356 1.00 0.00 C ATOM 524 C CYS A 37 6.702 -17.059 -1.321 1.00 0.00 C ATOM 525 O CYS A 37 7.933 -17.096 -1.355 1.00 0.00 O ATOM 526 CB CYS A 37 5.849 -17.005 -3.661 1.00 0.00 C ATOM 527 SG CYS A 37 4.914 -15.463 -3.584 1.00 0.00 S ATOM 0 H CYS A 37 3.787 -17.544 -2.339 1.00 0.00 H new ATOM 0 HA CYS A 37 6.330 -18.780 -2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.875 -16.777 -3.950 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.428 -17.630 -4.448 1.00 0.00 H new ATOM 0 HG CYS A 37 3.818 -15.653 -2.912 1.00 0.00 H new ATOM 532 N GLY A 38 6.027 -16.365 -0.411 1.00 0.00 N ATOM 533 CA GLY A 38 6.731 -15.608 0.603 1.00 0.00 C ATOM 534 C GLY A 38 7.350 -14.351 0.031 1.00 0.00 C ATOM 535 O GLY A 38 8.559 -14.141 0.140 1.00 0.00 O ATOM 0 H GLY A 38 5.010 -16.314 -0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.041 -15.342 1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.510 -16.229 1.046 1.00 0.00 H new ATOM 539 N LEU A 39 6.521 -13.513 -0.584 1.00 0.00 N ATOM 540 CA LEU A 39 7.002 -12.273 -1.177 1.00 0.00 C ATOM 541 C LEU A 39 6.785 -11.110 -0.219 1.00 0.00 C ATOM 542 O LEU A 39 6.139 -11.269 0.813 1.00 0.00 O ATOM 543 CB LEU A 39 6.298 -12.010 -2.514 1.00 0.00 C ATOM 544 CG LEU A 39 4.936 -11.310 -2.420 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.040 -9.874 -2.908 1.00 0.00 C ATOM 546 CD2 LEU A 39 3.886 -12.068 -3.221 1.00 0.00 C ATOM 0 H LEU A 39 5.518 -13.670 -0.684 1.00 0.00 H new ATOM 0 HA LEU A 39 8.071 -12.369 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.956 -11.404 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.162 -12.963 -3.026 1.00 0.00 H new ATOM 0 HG LEU A 39 4.629 -11.299 -1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.065 -9.393 -2.834 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.759 -9.332 -2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.371 -9.866 -3.947 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.927 -11.555 -3.141 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.188 -12.112 -4.267 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.790 -13.080 -2.828 1.00 0.00 H new ATOM 558 N VAL A 40 7.329 -9.948 -0.563 1.00 0.00 N ATOM 559 CA VAL A 40 7.189 -8.763 0.275 1.00 0.00 C ATOM 560 C VAL A 40 6.970 -7.517 -0.576 1.00 0.00 C ATOM 561 O VAL A 40 7.834 -6.642 -0.651 1.00 0.00 O ATOM 562 CB VAL A 40 8.431 -8.550 1.158 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.147 -7.520 2.240 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.889 -9.866 1.770 1.00 0.00 C ATOM 0 H VAL A 40 7.870 -9.801 -1.415 1.00 0.00 H new ATOM 0 HA VAL A 40 6.321 -8.926 0.914 1.00 0.00 H new ATOM 0 HB VAL A 40 9.237 -8.171 0.530 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.037 -7.383 2.854 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.876 -6.571 1.777 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.324 -7.867 2.865 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.768 -9.692 2.390 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.089 -10.280 2.383 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.139 -10.569 0.976 1.00 0.00 H new