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 120:sc= -0.718 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -9.45! C(o=-14!,f=-13!) USER MOD Set 1.3: A 34 CYS SG : rot 156:sc= 0.0856 USER MOD Set 1.4: A 37 CYS SG : rot -44:sc= -2.93! USER MOD Single : A 14 THR OG1 : rot 21:sc= 0.685 USER MOD Single : A 17 ASN : amide:sc= -0.0388 K(o=-0.039,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.651 -9.887 -4.423 1.00 0.00 N ATOM 188 CA THR A 14 -4.064 -11.207 -4.212 1.00 0.00 C ATOM 189 C THR A 14 -2.750 -11.355 -4.973 1.00 0.00 C ATOM 190 O THR A 14 -2.326 -10.447 -5.688 1.00 0.00 O ATOM 191 CB THR A 14 -5.046 -12.295 -4.650 1.00 0.00 C ATOM 192 OG1 THR A 14 -6.382 -11.835 -4.549 1.00 0.00 O ATOM 193 CG2 THR A 14 -4.937 -13.567 -3.838 1.00 0.00 C ATOM 0 HA THR A 14 -3.855 -11.317 -3.148 1.00 0.00 H new ATOM 0 HB THR A 14 -4.781 -12.521 -5.683 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.391 -10.855 -4.545 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.662 -14.295 -4.203 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.931 -13.976 -3.936 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.139 -13.348 -2.790 1.00 0.00 H new ATOM 201 N CYS A 15 -2.113 -12.510 -4.811 1.00 0.00 N ATOM 202 CA CYS A 15 -0.847 -12.794 -5.476 1.00 0.00 C ATOM 203 C CYS A 15 -1.087 -13.311 -6.896 1.00 0.00 C ATOM 204 O CYS A 15 -1.913 -14.198 -7.108 1.00 0.00 O ATOM 205 CB CYS A 15 -0.058 -13.824 -4.662 1.00 0.00 C ATOM 206 SG CYS A 15 1.427 -14.463 -5.477 1.00 0.00 S ATOM 0 H CYS A 15 -2.456 -13.268 -4.221 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.270 -11.872 -5.543 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.232 -13.371 -3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.715 -14.661 -4.428 1.00 0.00 H new ATOM 0 HG CYS A 15 2.472 -14.187 -4.754 1.00 0.00 H new ATOM 211 N PRO A 16 -0.368 -12.761 -7.892 1.00 0.00 N ATOM 212 CA PRO A 16 -0.516 -13.175 -9.293 1.00 0.00 C ATOM 213 C PRO A 16 -0.300 -14.671 -9.486 1.00 0.00 C ATOM 214 O PRO A 16 -0.973 -15.306 -10.298 1.00 0.00 O ATOM 215 CB PRO A 16 0.574 -12.383 -10.022 1.00 0.00 C ATOM 216 CG PRO A 16 0.851 -11.213 -9.144 1.00 0.00 C ATOM 217 CD PRO A 16 0.639 -11.694 -7.737 1.00 0.00 C ATOM 0 HA PRO A 16 -1.523 -12.982 -9.664 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.469 -12.987 -10.169 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.238 -12.065 -11.009 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.870 -10.852 -9.284 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.184 -10.383 -9.378 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.562 -12.073 -7.298 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.282 -10.895 -7.088 1.00 0.00 H new ATOM 225 N ASN A 17 0.646 -15.226 -8.739 1.00 0.00 N ATOM 226 CA ASN A 17 0.958 -16.649 -8.833 1.00 0.00 C ATOM 227 C ASN A 17 0.350 -17.438 -7.673 1.00 0.00 C ATOM 228 O ASN A 17 0.677 -18.607 -7.473 1.00 0.00 O ATOM 229 CB ASN A 17 2.473 -16.856 -8.863 1.00 0.00 C ATOM 230 CG ASN A 17 3.075 -16.529 -10.215 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.359 -16.220 -11.168 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.398 -16.595 -10.306 1.00 0.00 N ATOM 0 H ASN A 17 1.211 -14.714 -8.061 1.00 0.00 H new ATOM 0 HA ASN A 17 0.521 -17.022 -9.759 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.937 -16.230 -8.101 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.701 -17.891 -8.608 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.859 -16.385 -11.191 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.953 -16.855 -9.491 1.00 0.00 H new ATOM 239 N HIS A 18 -0.535 -16.800 -6.911 1.00 0.00 N ATOM 240 CA HIS A 18 -1.179 -17.459 -5.780 1.00 0.00 C ATOM 241 C HIS A 18 -2.545 -16.840 -5.492 1.00 0.00 C ATOM 242 O HIS A 18 -2.657 -15.906 -4.698 1.00 0.00 O ATOM 243 CB HIS A 18 -0.292 -17.372 -4.536 1.00 0.00 C ATOM 244 CG HIS A 18 0.949 -18.200 -4.628 1.00 0.00 C ATOM 245 ND1 HIS A 18 1.079 -19.517 -4.919 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 2.195 -17.661 -4.396 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 2.416 -19.803 -4.867 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 3.046 -18.664 -4.548 1.00 0.00 N flip ATOM 0 H HIS A 18 -0.821 -15.832 -7.056 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.324 -18.508 -6.040 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.013 -16.331 -4.371 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.867 -17.690 -3.667 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.325 -20.169 -5.135 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.428 -16.637 -4.144 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.876 -20.763 -5.048 1.00 0.00 H new ATOM 256 N PRO A 19 -3.607 -17.358 -6.134 1.00 0.00 N ATOM 257 CA PRO A 19 -4.969 -16.852 -5.941 1.00 0.00 C ATOM 258 C PRO A 19 -5.518 -17.188 -4.558 1.00 0.00 C ATOM 259 O PRO A 19 -6.088 -16.333 -3.881 1.00 0.00 O ATOM 260 CB PRO A 19 -5.774 -17.571 -7.025 1.00 0.00 C ATOM 261 CG PRO A 19 -5.012 -18.821 -7.297 1.00 0.00 C ATOM 262 CD PRO A 19 -3.562 -18.475 -7.097 1.00 0.00 C ATOM 0 HA PRO A 19 -5.014 -15.765 -6.011 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.786 -17.791 -6.686 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.864 -16.959 -7.923 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.319 -19.620 -6.622 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.192 -19.175 -8.312 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.997 -19.321 -6.705 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.086 -18.180 -8.032 1.00 0.00 H new ATOM 270 N ASP A 20 -5.342 -18.439 -4.145 1.00 0.00 N ATOM 271 CA ASP A 20 -5.818 -18.888 -2.842 1.00 0.00 C ATOM 272 C ASP A 20 -5.092 -18.156 -1.719 1.00 0.00 C ATOM 273 O ASP A 20 -5.690 -17.811 -0.700 1.00 0.00 O ATOM 274 CB ASP A 20 -5.620 -20.398 -2.694 1.00 0.00 C ATOM 275 CG ASP A 20 -6.591 -21.195 -3.544 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.645 -20.640 -3.920 1.00 0.00 O ATOM 277 OD2 ASP A 20 -6.298 -22.374 -3.832 1.00 0.00 O ATOM 0 H ASP A 20 -4.873 -19.160 -4.694 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.882 -18.661 -2.773 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.599 -20.657 -2.974 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.744 -20.677 -1.648 1.00 0.00 H new ATOM 282 N ALA A 21 -3.798 -17.923 -1.913 1.00 0.00 N ATOM 283 CA ALA A 21 -2.988 -17.231 -0.918 1.00 0.00 C ATOM 284 C ALA A 21 -2.931 -15.735 -1.206 1.00 0.00 C ATOM 285 O ALA A 21 -2.521 -15.317 -2.288 1.00 0.00 O ATOM 286 CB ALA A 21 -1.585 -17.818 -0.878 1.00 0.00 C ATOM 0 H ALA A 21 -3.288 -18.204 -2.751 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.454 -17.370 0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.991 -17.291 -0.131 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.640 -18.875 -0.619 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.117 -17.708 -1.856 1.00 0.00 H new ATOM 292 N ILE A 22 -3.347 -14.934 -0.232 1.00 0.00 N ATOM 293 CA ILE A 22 -3.344 -13.485 -0.384 1.00 0.00 C ATOM 294 C ILE A 22 -2.198 -12.849 0.393 1.00 0.00 C ATOM 295 O ILE A 22 -1.952 -13.193 1.549 1.00 0.00 O ATOM 296 CB ILE A 22 -4.674 -12.868 0.091 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.861 -13.613 -0.528 1.00 0.00 C ATOM 298 CG2 ILE A 22 -4.727 -11.388 -0.260 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.901 -14.037 0.485 1.00 0.00 C ATOM 0 H ILE A 22 -3.690 -15.263 0.670 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.214 -13.281 -1.447 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.735 -12.967 1.175 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.332 -12.974 -1.275 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.493 -14.496 -1.051 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.672 -10.967 0.082 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.901 -10.869 0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.646 -11.267 -1.340 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.712 -14.559 -0.023 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.445 -14.702 1.218 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.297 -13.156 0.991 1.00 0.00 H new ATOM 311 N LEU A 23 -1.502 -11.917 -0.250 1.00 0.00 N ATOM 312 CA LEU A 23 -0.383 -11.227 0.384 1.00 0.00 C ATOM 313 C LEU A 23 -0.845 -10.502 1.645 1.00 0.00 C ATOM 314 O LEU A 23 -1.609 -9.539 1.572 1.00 0.00 O ATOM 315 CB LEU A 23 0.245 -10.229 -0.592 1.00 0.00 C ATOM 316 CG LEU A 23 1.473 -10.746 -1.346 1.00 0.00 C ATOM 317 CD1 LEU A 23 1.080 -11.238 -2.731 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.538 -9.662 -1.443 1.00 0.00 C ATOM 0 H LEU A 23 -1.692 -11.622 -1.208 1.00 0.00 H new ATOM 0 HA LEU A 23 0.365 -11.969 0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.510 -9.931 -1.319 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.527 -9.333 -0.040 1.00 0.00 H new ATOM 0 HG LEU A 23 1.890 -11.585 -0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.965 -11.602 -3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.356 -12.047 -2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.637 -10.418 -3.296 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.403 -10.049 -1.982 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.134 -8.801 -1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.841 -9.359 -0.441 1.00 0.00 H new ATOM 330 N VAL A 24 -0.380 -10.967 2.800 1.00 0.00 N ATOM 331 CA VAL A 24 -0.751 -10.358 4.071 1.00 0.00 C ATOM 332 C VAL A 24 -0.005 -9.047 4.279 1.00 0.00 C ATOM 333 O VAL A 24 1.047 -8.824 3.684 1.00 0.00 O ATOM 334 CB VAL A 24 -0.456 -11.294 5.259 1.00 0.00 C ATOM 335 CG1 VAL A 24 -1.147 -10.792 6.517 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.884 -12.719 4.940 1.00 0.00 C ATOM 0 H VAL A 24 0.253 -11.762 2.881 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.824 -10.170 4.030 1.00 0.00 H new ATOM 0 HB VAL A 24 0.619 -11.295 5.437 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.928 -11.465 7.346 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.785 -9.792 6.756 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.224 -10.759 6.352 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.667 -13.363 5.792 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.954 -12.740 4.733 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.338 -13.076 4.067 1.00 0.00 H new ATOM 464 N ILE A 33 3.612 -9.486 2.436 1.00 0.00 N ATOM 465 CA ILE A 33 4.251 -10.714 2.016 1.00 0.00 C ATOM 466 C ILE A 33 3.229 -11.786 1.649 1.00 0.00 C ATOM 467 O ILE A 33 2.093 -11.760 2.118 1.00 0.00 O ATOM 468 CB ILE A 33 5.159 -11.252 3.129 1.00 0.00 C ATOM 469 CG1 ILE A 33 4.351 -11.517 4.403 1.00 0.00 C ATOM 470 CG2 ILE A 33 6.297 -10.281 3.405 1.00 0.00 C ATOM 471 CD1 ILE A 33 4.112 -12.987 4.668 1.00 0.00 C ATOM 0 HA ILE A 33 4.844 -10.481 1.131 1.00 0.00 H new ATOM 0 HB ILE A 33 5.589 -12.197 2.796 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.876 -11.083 5.254 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.390 -11.008 4.327 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.931 -10.679 4.197 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.889 -10.147 2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.888 -9.320 3.716 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.534 -13.102 5.585 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.560 -13.422 3.835 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.069 -13.498 4.776 1.00 0.00 H new ATOM 483 N CYS A 34 3.644 -12.733 0.810 1.00 0.00 N ATOM 484 CA CYS A 34 2.763 -13.817 0.387 1.00 0.00 C ATOM 485 C CYS A 34 3.062 -15.092 1.177 1.00 0.00 C ATOM 486 O CYS A 34 4.223 -15.437 1.389 1.00 0.00 O ATOM 487 CB CYS A 34 2.936 -14.071 -1.111 1.00 0.00 C ATOM 488 SG CYS A 34 1.825 -15.318 -1.807 1.00 0.00 S ATOM 0 H CYS A 34 4.582 -12.771 0.411 1.00 0.00 H new ATOM 0 HA CYS A 34 1.731 -13.526 0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.784 -13.132 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.965 -14.379 -1.296 1.00 0.00 H new ATOM 0 HG CYS A 34 1.677 -15.105 -3.081 1.00 0.00 H new ATOM 493 N PRO A 35 2.017 -15.807 1.634 1.00 0.00 N ATOM 494 CA PRO A 35 2.187 -17.040 2.411 1.00 0.00 C ATOM 495 C PRO A 35 2.596 -18.238 1.554 1.00 0.00 C ATOM 496 O PRO A 35 2.743 -19.350 2.062 1.00 0.00 O ATOM 497 CB PRO A 35 0.800 -17.264 3.012 1.00 0.00 C ATOM 498 CG PRO A 35 -0.135 -16.649 2.030 1.00 0.00 C ATOM 499 CD PRO A 35 0.592 -15.469 1.441 1.00 0.00 C ATOM 0 HA PRO A 35 2.985 -16.945 3.147 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.592 -18.326 3.147 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.711 -16.795 3.992 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.410 -17.364 1.254 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.059 -16.334 2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.351 -15.335 0.386 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.328 -14.541 1.948 1.00 0.00 H new ATOM 507 N GLU A 36 2.779 -18.012 0.255 1.00 0.00 N ATOM 508 CA GLU A 36 3.169 -19.080 -0.657 1.00 0.00 C ATOM 509 C GLU A 36 4.559 -18.824 -1.239 1.00 0.00 C ATOM 510 O GLU A 36 5.539 -19.426 -0.801 1.00 0.00 O ATOM 511 CB GLU A 36 2.141 -19.221 -1.778 1.00 0.00 C ATOM 512 CG GLU A 36 0.793 -19.741 -1.307 1.00 0.00 C ATOM 513 CD GLU A 36 0.839 -21.203 -0.911 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.190 -22.040 -1.769 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.524 -21.512 0.258 1.00 0.00 O ATOM 0 H GLU A 36 2.663 -17.100 -0.187 1.00 0.00 H new ATOM 0 HA GLU A 36 3.205 -20.012 -0.093 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.000 -18.251 -2.254 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.535 -19.895 -2.538 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.456 -19.148 -0.457 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.058 -19.606 -2.101 1.00 0.00 H new ATOM 522 N CYS A 37 4.648 -17.927 -2.223 1.00 0.00 N ATOM 523 CA CYS A 37 5.937 -17.611 -2.836 1.00 0.00 C ATOM 524 C CYS A 37 6.842 -16.876 -1.852 1.00 0.00 C ATOM 525 O CYS A 37 8.043 -16.737 -2.088 1.00 0.00 O ATOM 526 CB CYS A 37 5.770 -16.767 -4.108 1.00 0.00 C ATOM 527 SG CYS A 37 4.822 -15.245 -3.896 1.00 0.00 S ATOM 0 H CYS A 37 3.855 -17.414 -2.607 1.00 0.00 H new ATOM 0 HA CYS A 37 6.399 -18.559 -3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.759 -16.511 -4.488 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.284 -17.377 -4.869 1.00 0.00 H new ATOM 0 HG CYS A 37 3.766 -15.488 -3.178 1.00 0.00 H new ATOM 532 N GLY A 38 6.264 -16.404 -0.750 1.00 0.00 N ATOM 533 CA GLY A 38 7.043 -15.689 0.241 1.00 0.00 C ATOM 534 C GLY A 38 7.674 -14.436 -0.326 1.00 0.00 C ATOM 535 O GLY A 38 8.887 -14.245 -0.230 1.00 0.00 O ATOM 0 H GLY A 38 5.274 -16.505 -0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.403 -15.423 1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.823 -16.344 0.629 1.00 0.00 H new ATOM 539 N LEU A 39 6.851 -13.577 -0.920 1.00 0.00 N ATOM 540 CA LEU A 39 7.344 -12.337 -1.503 1.00 0.00 C ATOM 541 C LEU A 39 7.146 -11.176 -0.536 1.00 0.00 C ATOM 542 O LEU A 39 6.612 -11.358 0.557 1.00 0.00 O ATOM 543 CB LEU A 39 6.637 -12.052 -2.835 1.00 0.00 C ATOM 544 CG LEU A 39 5.274 -11.364 -2.723 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.414 -9.864 -2.941 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.290 -11.961 -3.718 1.00 0.00 C ATOM 0 H LEU A 39 5.845 -13.717 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 39 8.411 -12.447 -1.695 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.290 -11.429 -3.447 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.506 -12.995 -3.366 1.00 0.00 H new ATOM 0 HG LEU A 39 4.886 -11.530 -1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.435 -9.391 -2.858 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.083 -9.448 -2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.824 -9.677 -3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.327 -11.459 -3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.671 -11.828 -4.731 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.166 -13.025 -3.514 1.00 0.00 H new ATOM 558 N VAL A 40 7.582 -9.990 -0.946 1.00 0.00 N ATOM 559 CA VAL A 40 7.457 -8.798 -0.117 1.00 0.00 C ATOM 560 C VAL A 40 7.223 -7.557 -0.973 1.00 0.00 C ATOM 561 O VAL A 40 8.171 -6.918 -1.428 1.00 0.00 O ATOM 562 CB VAL A 40 8.717 -8.582 0.741 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.510 -7.437 1.720 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.089 -9.862 1.474 1.00 0.00 C ATOM 0 H VAL A 40 8.026 -9.829 -1.850 1.00 0.00 H new ATOM 0 HA VAL A 40 6.599 -8.953 0.537 1.00 0.00 H new ATOM 0 HB VAL A 40 9.542 -8.316 0.080 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.412 -7.301 2.317 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.298 -6.521 1.169 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.672 -7.667 2.377 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.982 -9.691 2.075 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.266 -10.162 2.123 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.286 -10.652 0.749 1.00 0.00 H new