USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=5 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 110:sc= -1.58 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -5.06! C(o=-11!,f=-10!) USER MOD Set 1.3: A 34 CYS SG : rot 168:sc= 0.185 USER MOD Set 1.4: A 37 CYS SG : rot -45:sc= -3.51! USER MOD Single : A 14 THR OG1 : rot -30:sc= 0.411 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.985 -9.639 -4.378 1.00 0.00 N ATOM 188 CA THR A 14 -3.676 -11.062 -4.301 1.00 0.00 C ATOM 189 C THR A 14 -2.362 -11.374 -5.009 1.00 0.00 C ATOM 190 O THR A 14 -1.834 -10.549 -5.756 1.00 0.00 O ATOM 191 CB THR A 14 -4.808 -11.886 -4.918 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.325 -11.246 -6.071 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.962 -12.122 -3.968 1.00 0.00 C ATOM 0 HA THR A 14 -3.573 -11.328 -3.249 1.00 0.00 H new ATOM 0 HB THR A 14 -4.361 -12.848 -5.168 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.223 -10.276 -5.980 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.730 -12.712 -4.468 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.606 -12.660 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.383 -11.164 -3.661 1.00 0.00 H new ATOM 201 N CYS A 15 -1.842 -12.572 -4.770 1.00 0.00 N ATOM 202 CA CYS A 15 -0.590 -13.005 -5.381 1.00 0.00 C ATOM 203 C CYS A 15 -0.798 -13.343 -6.857 1.00 0.00 C ATOM 204 O CYS A 15 -1.776 -13.998 -7.218 1.00 0.00 O ATOM 205 CB CYS A 15 -0.043 -14.221 -4.633 1.00 0.00 C ATOM 206 SG CYS A 15 1.532 -14.846 -5.268 1.00 0.00 S ATOM 0 H CYS A 15 -2.270 -13.264 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 15 0.131 -12.190 -5.316 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.081 -13.960 -3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.782 -15.021 -4.677 1.00 0.00 H new ATOM 0 HG CYS A 15 2.476 -14.597 -4.409 1.00 0.00 H new ATOM 211 N PRO A 16 0.119 -12.898 -7.737 1.00 0.00 N ATOM 212 CA PRO A 16 0.020 -13.158 -9.178 1.00 0.00 C ATOM 213 C PRO A 16 0.153 -14.638 -9.515 1.00 0.00 C ATOM 214 O PRO A 16 -0.400 -15.111 -10.509 1.00 0.00 O ATOM 215 CB PRO A 16 1.192 -12.367 -9.769 1.00 0.00 C ATOM 216 CG PRO A 16 2.153 -12.208 -8.642 1.00 0.00 C ATOM 217 CD PRO A 16 1.315 -12.106 -7.400 1.00 0.00 C ATOM 0 HA PRO A 16 -0.952 -12.864 -9.574 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.647 -12.899 -10.604 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.864 -11.399 -10.149 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.833 -13.058 -8.586 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.766 -11.317 -8.774 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.833 -12.509 -6.530 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.061 -11.071 -7.169 1.00 0.00 H new ATOM 225 N ASN A 17 0.891 -15.367 -8.684 1.00 0.00 N ATOM 226 CA ASN A 17 1.098 -16.796 -8.898 1.00 0.00 C ATOM 227 C ASN A 17 0.303 -17.634 -7.898 1.00 0.00 C ATOM 228 O ASN A 17 0.244 -18.858 -8.013 1.00 0.00 O ATOM 229 CB ASN A 17 2.587 -17.135 -8.794 1.00 0.00 C ATOM 230 CG ASN A 17 3.030 -18.119 -9.860 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.977 -19.332 -9.662 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.471 -17.598 -10.999 1.00 0.00 N ATOM 0 H ASN A 17 1.356 -14.993 -7.857 1.00 0.00 H new ATOM 0 HA ASN A 17 0.740 -17.037 -9.899 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.173 -16.220 -8.882 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.794 -17.553 -7.809 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.783 -18.210 -11.753 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.498 -16.586 -11.120 1.00 0.00 H new ATOM 239 N HIS A 18 -0.311 -16.975 -6.916 1.00 0.00 N ATOM 240 CA HIS A 18 -1.098 -17.674 -5.907 1.00 0.00 C ATOM 241 C HIS A 18 -2.476 -17.035 -5.748 1.00 0.00 C ATOM 242 O HIS A 18 -2.675 -16.175 -4.890 1.00 0.00 O ATOM 243 CB HIS A 18 -0.366 -17.675 -4.563 1.00 0.00 C ATOM 244 CG HIS A 18 0.847 -18.550 -4.542 1.00 0.00 C ATOM 245 ND1 HIS A 18 0.957 -19.865 -4.846 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 2.081 -18.066 -4.160 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 2.266 -20.210 -4.650 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 2.902 -19.104 -4.237 1.00 0.00 N flip ATOM 0 H HIS A 18 -0.278 -15.962 -6.800 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.231 -18.703 -6.240 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.072 -16.654 -4.318 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.054 -18.004 -3.784 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.207 -20.481 -5.161 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.326 -17.057 -3.862 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.704 -21.186 -4.799 1.00 0.00 H new ATOM 256 N PRO A 19 -3.450 -17.453 -6.575 1.00 0.00 N ATOM 257 CA PRO A 19 -4.815 -16.919 -6.520 1.00 0.00 C ATOM 258 C PRO A 19 -5.559 -17.364 -5.265 1.00 0.00 C ATOM 259 O PRO A 19 -6.545 -16.743 -4.863 1.00 0.00 O ATOM 260 CB PRO A 19 -5.476 -17.506 -7.769 1.00 0.00 C ATOM 261 CG PRO A 19 -4.712 -18.753 -8.052 1.00 0.00 C ATOM 262 CD PRO A 19 -3.297 -18.479 -7.624 1.00 0.00 C ATOM 0 HA PRO A 19 -4.826 -15.830 -6.488 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.531 -17.719 -7.596 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.425 -16.811 -8.607 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.128 -19.598 -7.504 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.757 -19.006 -9.111 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.812 -19.377 -7.240 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.689 -18.118 -8.454 1.00 0.00 H new ATOM 270 N ASP A 20 -5.082 -18.441 -4.645 1.00 0.00 N ATOM 271 CA ASP A 20 -5.703 -18.963 -3.434 1.00 0.00 C ATOM 272 C ASP A 20 -5.002 -18.427 -2.186 1.00 0.00 C ATOM 273 O ASP A 20 -5.043 -19.050 -1.125 1.00 0.00 O ATOM 274 CB ASP A 20 -5.664 -20.492 -3.436 1.00 0.00 C ATOM 275 CG ASP A 20 -6.879 -21.101 -4.110 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.226 -20.654 -5.224 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.483 -22.024 -3.525 1.00 0.00 O ATOM 0 H ASP A 20 -4.268 -18.968 -4.962 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.741 -18.631 -3.416 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.762 -20.829 -3.946 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.603 -20.852 -2.409 1.00 0.00 H new ATOM 282 N ALA A 21 -4.365 -17.269 -2.322 1.00 0.00 N ATOM 283 CA ALA A 21 -3.658 -16.649 -1.209 1.00 0.00 C ATOM 284 C ALA A 21 -3.615 -15.134 -1.375 1.00 0.00 C ATOM 285 O ALA A 21 -3.672 -14.622 -2.493 1.00 0.00 O ATOM 286 CB ALA A 21 -2.250 -17.211 -1.096 1.00 0.00 C ATOM 0 H ALA A 21 -4.324 -16.741 -3.194 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.198 -16.877 -0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.735 -16.738 -0.260 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.300 -18.287 -0.929 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.704 -17.012 -2.018 1.00 0.00 H new ATOM 292 N ILE A 22 -3.515 -14.421 -0.259 1.00 0.00 N ATOM 293 CA ILE A 22 -3.468 -12.965 -0.290 1.00 0.00 C ATOM 294 C ILE A 22 -2.287 -12.434 0.512 1.00 0.00 C ATOM 295 O ILE A 22 -2.096 -12.801 1.672 1.00 0.00 O ATOM 296 CB ILE A 22 -4.767 -12.348 0.264 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.988 -13.016 -0.373 1.00 0.00 C ATOM 298 CG2 ILE A 22 -4.787 -10.847 0.017 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.615 -14.084 0.497 1.00 0.00 C ATOM 0 H ILE A 22 -3.465 -14.826 0.676 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.353 -12.677 -1.335 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.804 -12.520 1.340 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.735 -12.254 -0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.694 -13.460 -1.324 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.710 -10.425 0.414 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.934 -10.385 0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.731 -10.654 -1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.474 -14.514 -0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.883 -14.866 0.697 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.940 -13.642 1.439 1.00 0.00 H new ATOM 311 N LEU A 23 -1.498 -11.564 -0.111 1.00 0.00 N ATOM 312 CA LEU A 23 -0.335 -10.977 0.548 1.00 0.00 C ATOM 313 C LEU A 23 -0.750 -10.258 1.828 1.00 0.00 C ATOM 314 O LEU A 23 -1.286 -9.150 1.784 1.00 0.00 O ATOM 315 CB LEU A 23 0.373 -10.006 -0.397 1.00 0.00 C ATOM 316 CG LEU A 23 1.618 -10.574 -1.080 1.00 0.00 C ATOM 317 CD1 LEU A 23 1.292 -11.025 -2.496 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.740 -9.546 -1.090 1.00 0.00 C ATOM 0 H LEU A 23 -1.642 -11.250 -1.071 1.00 0.00 H new ATOM 0 HA LEU A 23 0.355 -11.779 0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.333 -9.687 -1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.657 -9.116 0.164 1.00 0.00 H new ATOM 0 HG LEU A 23 1.954 -11.442 -0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.190 -11.426 -2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.523 -11.797 -2.464 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.929 -10.175 -3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.617 -9.969 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.415 -8.658 -1.632 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.993 -9.274 -0.065 1.00 0.00 H new ATOM 330 N VAL A 24 -0.505 -10.898 2.965 1.00 0.00 N ATOM 331 CA VAL A 24 -0.858 -10.324 4.259 1.00 0.00 C ATOM 332 C VAL A 24 0.074 -9.175 4.629 1.00 0.00 C ATOM 333 O VAL A 24 1.180 -9.067 4.103 1.00 0.00 O ATOM 334 CB VAL A 24 -0.815 -11.382 5.377 1.00 0.00 C ATOM 335 CG1 VAL A 24 -1.440 -10.838 6.652 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.516 -12.658 4.935 1.00 0.00 C ATOM 0 H VAL A 24 -0.063 -11.816 3.018 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.876 -9.946 4.165 1.00 0.00 H new ATOM 0 HB VAL A 24 0.228 -11.621 5.583 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.400 -11.600 7.430 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.890 -9.956 6.979 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.479 -10.568 6.461 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.475 -13.393 5.739 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.557 -12.438 4.698 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.019 -13.059 4.051 1.00 0.00 H new ATOM 464 N ILE A 33 3.078 -9.495 2.266 1.00 0.00 N ATOM 465 CA ILE A 33 3.832 -10.709 1.980 1.00 0.00 C ATOM 466 C ILE A 33 2.902 -11.899 1.757 1.00 0.00 C ATOM 467 O ILE A 33 1.876 -12.027 2.423 1.00 0.00 O ATOM 468 CB ILE A 33 4.818 -11.037 3.121 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.689 -12.243 2.756 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.065 -11.291 4.420 1.00 0.00 C ATOM 471 CD1 ILE A 33 7.158 -11.909 2.632 1.00 0.00 C ATOM 0 HA ILE A 33 4.397 -10.525 1.066 1.00 0.00 H new ATOM 0 HB ILE A 33 5.473 -10.177 3.265 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.563 -13.015 3.515 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.339 -12.662 1.813 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.776 -11.521 5.214 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.495 -10.402 4.690 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.385 -12.132 4.288 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.715 -12.809 2.372 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.296 -11.159 1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.524 -11.518 3.581 1.00 0.00 H new ATOM 483 N CYS A 34 3.267 -12.769 0.816 1.00 0.00 N ATOM 484 CA CYS A 34 2.460 -13.946 0.509 1.00 0.00 C ATOM 485 C CYS A 34 3.043 -15.187 1.187 1.00 0.00 C ATOM 486 O CYS A 34 4.064 -15.717 0.752 1.00 0.00 O ATOM 487 CB CYS A 34 2.389 -14.146 -1.008 1.00 0.00 C ATOM 488 SG CYS A 34 1.622 -15.697 -1.551 1.00 0.00 S ATOM 0 H CYS A 34 4.114 -12.680 0.255 1.00 0.00 H new ATOM 0 HA CYS A 34 1.451 -13.792 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.834 -13.314 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.400 -14.099 -1.412 1.00 0.00 H new ATOM 0 HG CYS A 34 1.388 -15.642 -2.829 1.00 0.00 H new ATOM 493 N PRO A 35 2.400 -15.669 2.269 1.00 0.00 N ATOM 494 CA PRO A 35 2.867 -16.850 3.002 1.00 0.00 C ATOM 495 C PRO A 35 3.173 -18.027 2.083 1.00 0.00 C ATOM 496 O PRO A 35 3.966 -18.903 2.423 1.00 0.00 O ATOM 497 CB PRO A 35 1.690 -17.184 3.920 1.00 0.00 C ATOM 498 CG PRO A 35 0.996 -15.884 4.134 1.00 0.00 C ATOM 499 CD PRO A 35 1.173 -15.101 2.861 1.00 0.00 C ATOM 0 HA PRO A 35 3.800 -16.655 3.531 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.026 -17.917 3.461 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.032 -17.610 4.863 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.061 -16.038 4.353 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.423 -15.350 4.983 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.317 -15.218 2.197 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.280 -14.034 3.058 1.00 0.00 H new ATOM 507 N GLU A 36 2.535 -18.042 0.918 1.00 0.00 N ATOM 508 CA GLU A 36 2.736 -19.115 -0.046 1.00 0.00 C ATOM 509 C GLU A 36 4.147 -19.069 -0.637 1.00 0.00 C ATOM 510 O GLU A 36 5.011 -19.853 -0.244 1.00 0.00 O ATOM 511 CB GLU A 36 1.684 -19.028 -1.151 1.00 0.00 C ATOM 512 CG GLU A 36 0.998 -20.353 -1.442 1.00 0.00 C ATOM 513 CD GLU A 36 -0.136 -20.645 -0.479 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.162 -20.034 0.611 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.997 -21.485 -0.813 1.00 0.00 O ATOM 0 H GLU A 36 1.875 -17.324 0.619 1.00 0.00 H new ATOM 0 HA GLU A 36 2.625 -20.068 0.471 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.931 -18.293 -0.867 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.157 -18.665 -2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.611 -20.342 -2.461 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.732 -21.157 -1.389 1.00 0.00 H new ATOM 522 N CYS A 37 4.389 -18.146 -1.571 1.00 0.00 N ATOM 523 CA CYS A 37 5.712 -18.025 -2.182 1.00 0.00 C ATOM 524 C CYS A 37 6.666 -17.305 -1.240 1.00 0.00 C ATOM 525 O CYS A 37 7.820 -17.704 -1.080 1.00 0.00 O ATOM 526 CB CYS A 37 5.657 -17.276 -3.520 1.00 0.00 C ATOM 527 SG CYS A 37 4.742 -15.721 -3.485 1.00 0.00 S ATOM 0 H CYS A 37 3.697 -17.481 -1.916 1.00 0.00 H new ATOM 0 HA CYS A 37 6.073 -19.036 -2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.676 -17.073 -3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.206 -17.929 -4.267 1.00 0.00 H new ATOM 0 HG CYS A 37 3.626 -15.889 -2.839 1.00 0.00 H new ATOM 532 N GLY A 38 6.176 -16.240 -0.618 1.00 0.00 N ATOM 533 CA GLY A 38 6.995 -15.476 0.302 1.00 0.00 C ATOM 534 C GLY A 38 7.602 -14.251 -0.349 1.00 0.00 C ATOM 535 O GLY A 38 8.814 -14.040 -0.278 1.00 0.00 O ATOM 0 H GLY A 38 5.224 -15.892 -0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.389 -15.169 1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.792 -16.111 0.689 1.00 0.00 H new ATOM 539 N LEU A 39 6.762 -13.436 -0.980 1.00 0.00 N ATOM 540 CA LEU A 39 7.233 -12.223 -1.636 1.00 0.00 C ATOM 541 C LEU A 39 6.827 -10.997 -0.830 1.00 0.00 C ATOM 542 O LEU A 39 6.005 -11.094 0.079 1.00 0.00 O ATOM 543 CB LEU A 39 6.690 -12.139 -3.070 1.00 0.00 C ATOM 544 CG LEU A 39 5.275 -11.564 -3.217 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.300 -10.295 -4.056 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.340 -12.592 -3.836 1.00 0.00 C ATOM 0 H LEU A 39 5.757 -13.593 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 39 8.321 -12.255 -1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.373 -11.529 -3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.701 -13.140 -3.502 1.00 0.00 H new ATOM 0 HG LEU A 39 4.902 -11.315 -2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.288 -9.901 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.935 -9.552 -3.574 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.695 -10.521 -5.047 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.342 -12.165 -3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.710 -12.874 -4.822 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.297 -13.475 -3.199 1.00 0.00 H new ATOM 558 N VAL A 40 7.411 -9.849 -1.159 1.00 0.00 N ATOM 559 CA VAL A 40 7.108 -8.612 -0.451 1.00 0.00 C ATOM 560 C VAL A 40 6.689 -7.506 -1.412 1.00 0.00 C ATOM 561 O VAL A 40 7.470 -7.072 -2.259 1.00 0.00 O ATOM 562 CB VAL A 40 8.316 -8.125 0.371 1.00 0.00 C ATOM 563 CG1 VAL A 40 7.915 -6.970 1.275 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.905 -9.269 1.184 1.00 0.00 C ATOM 0 H VAL A 40 8.095 -9.750 -1.909 1.00 0.00 H new ATOM 0 HA VAL A 40 6.280 -8.835 0.222 1.00 0.00 H new ATOM 0 HB VAL A 40 9.082 -7.768 -0.318 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.781 -6.639 1.848 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.545 -6.144 0.668 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.131 -7.298 1.958 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.757 -8.906 1.758 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.148 -9.659 1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.232 -10.063 0.512 1.00 0.00 H new