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 -162:sc= -0.866 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -7.66! C(o=-13!,f=-14!) USER MOD Set 1.3: A 34 CYS SG : rot 169:sc= -0.248 USER MOD Set 1.4: A 37 CYS SG : rot -44:sc= -4.07! USER MOD Single : A 14 THR OG1 : rot -20:sc= 0.742 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0.18) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.523 -9.331 -4.539 1.00 0.00 N ATOM 188 CA THR A 14 -3.305 -10.769 -4.440 1.00 0.00 C ATOM 189 C THR A 14 -1.971 -11.165 -5.064 1.00 0.00 C ATOM 190 O THR A 14 -1.193 -10.309 -5.489 1.00 0.00 O ATOM 191 CB THR A 14 -4.446 -11.526 -5.123 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.081 -10.709 -6.090 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.509 -12.006 -4.160 1.00 0.00 C ATOM 0 HA THR A 14 -3.282 -11.035 -3.383 1.00 0.00 H new ATOM 0 HB THR A 14 -3.978 -12.396 -5.585 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.886 -9.767 -5.902 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.287 -12.534 -4.711 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.061 -12.679 -3.429 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.946 -11.151 -3.645 1.00 0.00 H new ATOM 201 N CYS A 15 -1.713 -12.467 -5.116 1.00 0.00 N ATOM 202 CA CYS A 15 -0.475 -12.983 -5.688 1.00 0.00 C ATOM 203 C CYS A 15 -0.712 -13.508 -7.105 1.00 0.00 C ATOM 204 O CYS A 15 -1.705 -14.186 -7.364 1.00 0.00 O ATOM 205 CB CYS A 15 0.084 -14.098 -4.800 1.00 0.00 C ATOM 206 SG CYS A 15 1.594 -14.869 -5.429 1.00 0.00 S ATOM 0 H CYS A 15 -2.347 -13.186 -4.768 1.00 0.00 H new ATOM 0 HA CYS A 15 0.249 -12.170 -5.740 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.284 -13.690 -3.809 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.679 -14.867 -4.680 1.00 0.00 H new ATOM 0 HG CYS A 15 1.779 -16.010 -4.834 1.00 0.00 H new ATOM 211 N PRO A 16 0.200 -13.197 -8.046 1.00 0.00 N ATOM 212 CA PRO A 16 0.076 -13.642 -9.439 1.00 0.00 C ATOM 213 C PRO A 16 0.144 -15.159 -9.575 1.00 0.00 C ATOM 214 O PRO A 16 -0.501 -15.745 -10.444 1.00 0.00 O ATOM 215 CB PRO A 16 1.273 -12.988 -10.138 1.00 0.00 C ATOM 216 CG PRO A 16 2.243 -12.695 -9.046 1.00 0.00 C ATOM 217 CD PRO A 16 1.415 -12.392 -7.832 1.00 0.00 C ATOM 0 HA PRO A 16 -0.887 -13.362 -9.866 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.707 -13.654 -10.884 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.977 -12.077 -10.658 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.900 -13.546 -8.868 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.880 -11.849 -9.306 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.929 -12.674 -6.913 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.186 -11.329 -7.755 1.00 0.00 H new ATOM 225 N ASN A 17 0.931 -15.789 -8.711 1.00 0.00 N ATOM 226 CA ASN A 17 1.086 -17.240 -8.733 1.00 0.00 C ATOM 227 C ASN A 17 0.283 -17.906 -7.616 1.00 0.00 C ATOM 228 O ASN A 17 0.218 -19.133 -7.535 1.00 0.00 O ATOM 229 CB ASN A 17 2.564 -17.616 -8.608 1.00 0.00 C ATOM 230 CG ASN A 17 2.970 -18.695 -9.593 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.304 -19.723 -9.715 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.070 -18.467 -10.302 1.00 0.00 N ATOM 0 H ASN A 17 1.472 -15.318 -7.986 1.00 0.00 H new ATOM 0 HA ASN A 17 0.701 -17.600 -9.687 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.177 -16.729 -8.771 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.764 -17.960 -7.593 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.393 -19.158 -10.979 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.592 -17.601 -10.169 1.00 0.00 H new ATOM 239 N HIS A 18 -0.332 -17.096 -6.756 1.00 0.00 N ATOM 240 CA HIS A 18 -1.129 -17.618 -5.651 1.00 0.00 C ATOM 241 C HIS A 18 -2.422 -16.821 -5.493 1.00 0.00 C ATOM 242 O HIS A 18 -2.567 -16.036 -4.556 1.00 0.00 O ATOM 243 CB HIS A 18 -0.330 -17.575 -4.345 1.00 0.00 C ATOM 244 CG HIS A 18 0.872 -18.467 -4.341 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.128 -17.973 -4.074 1.00 0.00 N ATOM 246 CD2 HIS A 18 0.953 -19.802 -4.557 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.938 -19.019 -4.128 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.271 -20.145 -4.418 1.00 0.00 N ATOM 0 H HIS A 18 -0.293 -16.078 -6.804 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.381 -18.654 -5.878 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.010 -16.550 -4.160 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.984 -17.859 -3.521 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.136 -20.467 -4.793 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.004 -18.971 -3.959 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.669 -21.079 -4.516 1.00 0.00 H new ATOM 256 N PRO A 19 -3.385 -17.012 -6.412 1.00 0.00 N ATOM 257 CA PRO A 19 -4.669 -16.304 -6.369 1.00 0.00 C ATOM 258 C PRO A 19 -5.522 -16.725 -5.176 1.00 0.00 C ATOM 259 O PRO A 19 -6.391 -15.976 -4.729 1.00 0.00 O ATOM 260 CB PRO A 19 -5.346 -16.706 -7.681 1.00 0.00 C ATOM 261 CG PRO A 19 -4.715 -18.001 -8.056 1.00 0.00 C ATOM 262 CD PRO A 19 -3.296 -17.929 -7.563 1.00 0.00 C ATOM 0 HA PRO A 19 -4.536 -15.228 -6.258 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.423 -16.814 -7.553 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.190 -15.952 -8.453 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.244 -18.839 -7.602 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.746 -18.152 -9.135 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.922 -18.910 -7.269 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.622 -17.548 -8.330 1.00 0.00 H new ATOM 270 N ASP A 20 -5.268 -17.925 -4.663 1.00 0.00 N ATOM 271 CA ASP A 20 -6.015 -18.440 -3.521 1.00 0.00 C ATOM 272 C ASP A 20 -5.584 -17.750 -2.231 1.00 0.00 C ATOM 273 O ASP A 20 -6.411 -17.447 -1.372 1.00 0.00 O ATOM 274 CB ASP A 20 -5.816 -19.951 -3.395 1.00 0.00 C ATOM 275 CG ASP A 20 -6.818 -20.737 -4.219 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.123 -20.306 -5.350 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.298 -21.783 -3.733 1.00 0.00 O ATOM 0 H ASP A 20 -4.552 -18.558 -5.019 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.072 -18.231 -3.687 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.806 -20.209 -3.713 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.904 -20.240 -2.348 1.00 0.00 H new ATOM 282 N ALA A 21 -4.284 -17.502 -2.104 1.00 0.00 N ATOM 283 CA ALA A 21 -3.743 -16.846 -0.919 1.00 0.00 C ATOM 284 C ALA A 21 -3.570 -15.350 -1.151 1.00 0.00 C ATOM 285 O ALA A 21 -3.328 -14.910 -2.276 1.00 0.00 O ATOM 286 CB ALA A 21 -2.417 -17.479 -0.525 1.00 0.00 C ATOM 0 H ALA A 21 -3.586 -17.745 -2.807 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.453 -16.980 -0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.024 -16.980 0.361 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.569 -18.536 -0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.706 -17.375 -1.345 1.00 0.00 H new ATOM 292 N ILE A 22 -3.698 -14.571 -0.083 1.00 0.00 N ATOM 293 CA ILE A 22 -3.558 -13.124 -0.169 1.00 0.00 C ATOM 294 C ILE A 22 -2.326 -12.646 0.593 1.00 0.00 C ATOM 295 O ILE A 22 -2.064 -13.089 1.712 1.00 0.00 O ATOM 296 CB ILE A 22 -4.804 -12.399 0.383 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.509 -13.251 1.443 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.761 -12.057 -0.749 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.430 -12.456 2.343 1.00 0.00 C ATOM 0 H ILE A 22 -3.899 -14.919 0.854 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.448 -12.881 -1.226 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.478 -11.473 0.857 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.085 -14.032 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.758 -13.750 2.055 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.635 -11.546 -0.345 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.259 -11.406 -1.465 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.075 -12.973 -1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.895 -13.123 3.069 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.856 -11.692 2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.204 -11.979 1.742 1.00 0.00 H new ATOM 311 N LEU A 23 -1.575 -11.735 -0.019 1.00 0.00 N ATOM 312 CA LEU A 23 -0.372 -11.192 0.601 1.00 0.00 C ATOM 313 C LEU A 23 -0.703 -10.524 1.934 1.00 0.00 C ATOM 314 O LEU A 23 -1.178 -9.389 1.970 1.00 0.00 O ATOM 315 CB LEU A 23 0.298 -10.188 -0.339 1.00 0.00 C ATOM 316 CG LEU A 23 1.565 -10.702 -1.026 1.00 0.00 C ATOM 317 CD1 LEU A 23 1.274 -11.088 -2.467 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.669 -9.657 -0.964 1.00 0.00 C ATOM 0 H LEU A 23 -1.779 -11.357 -0.944 1.00 0.00 H new ATOM 0 HA LEU A 23 0.317 -12.015 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.420 -9.893 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.547 -9.291 0.228 1.00 0.00 H new ATOM 0 HG LEU A 23 1.905 -11.592 -0.496 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.188 -11.451 -2.938 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.518 -11.873 -2.488 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.907 -10.217 -3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.562 -10.041 -1.458 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.339 -8.748 -1.467 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.899 -9.432 0.077 1.00 0.00 H new ATOM 330 N VAL A 24 -0.449 -11.238 3.026 1.00 0.00 N ATOM 331 CA VAL A 24 -0.721 -10.718 4.363 1.00 0.00 C ATOM 332 C VAL A 24 0.115 -9.476 4.653 1.00 0.00 C ATOM 333 O VAL A 24 1.128 -9.230 3.999 1.00 0.00 O ATOM 334 CB VAL A 24 -0.435 -11.778 5.444 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.962 -11.320 6.795 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.043 -13.117 5.054 1.00 0.00 C ATOM 0 H VAL A 24 -0.055 -12.179 3.012 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.778 -10.454 4.390 1.00 0.00 H new ATOM 0 HB VAL A 24 0.645 -11.904 5.525 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.751 -12.082 7.545 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.475 -10.387 7.078 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.039 -11.163 6.731 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.831 -13.853 5.830 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.122 -13.008 4.943 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.613 -13.451 4.110 1.00 0.00 H new ATOM 464 N ILE A 33 3.282 -9.524 2.389 1.00 0.00 N ATOM 465 CA ILE A 33 4.030 -10.728 2.055 1.00 0.00 C ATOM 466 C ILE A 33 3.090 -11.899 1.775 1.00 0.00 C ATOM 467 O ILE A 33 2.054 -12.039 2.423 1.00 0.00 O ATOM 468 CB ILE A 33 5.004 -11.114 3.189 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.869 -12.308 2.778 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.236 -11.419 4.468 1.00 0.00 C ATOM 471 CD1 ILE A 33 7.342 -11.980 2.673 1.00 0.00 C ATOM 0 HA ILE A 33 4.604 -10.509 1.155 1.00 0.00 H new ATOM 0 HB ILE A 33 5.665 -10.268 3.378 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.735 -13.110 3.503 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.520 -12.685 1.817 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.937 -11.689 5.258 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.670 -10.538 4.771 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.551 -12.248 4.292 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.893 -12.873 2.378 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.489 -11.200 1.926 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.707 -11.631 3.639 1.00 0.00 H new ATOM 483 N CYS A 34 3.453 -12.737 0.805 1.00 0.00 N ATOM 484 CA CYS A 34 2.631 -13.888 0.449 1.00 0.00 C ATOM 485 C CYS A 34 3.140 -15.153 1.143 1.00 0.00 C ATOM 486 O CYS A 34 4.203 -15.671 0.801 1.00 0.00 O ATOM 487 CB CYS A 34 2.638 -14.077 -1.067 1.00 0.00 C ATOM 488 SG CYS A 34 1.686 -15.493 -1.661 1.00 0.00 S ATOM 0 H CYS A 34 4.307 -12.640 0.255 1.00 0.00 H new ATOM 0 HA CYS A 34 1.610 -13.705 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.246 -13.173 -1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.670 -14.186 -1.400 1.00 0.00 H new ATOM 0 HG CYS A 34 1.564 -15.422 -2.953 1.00 0.00 H new ATOM 493 N PRO A 35 2.391 -15.663 2.138 1.00 0.00 N ATOM 494 CA PRO A 35 2.780 -16.865 2.883 1.00 0.00 C ATOM 495 C PRO A 35 3.132 -18.040 1.975 1.00 0.00 C ATOM 496 O PRO A 35 3.867 -18.943 2.373 1.00 0.00 O ATOM 497 CB PRO A 35 1.537 -17.188 3.714 1.00 0.00 C ATOM 498 CG PRO A 35 0.848 -15.878 3.884 1.00 0.00 C ATOM 499 CD PRO A 35 1.111 -15.107 2.621 1.00 0.00 C ATOM 0 HA PRO A 35 3.678 -16.694 3.476 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.897 -17.910 3.206 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.806 -17.623 4.677 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.222 -16.017 4.041 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.232 -15.345 4.754 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.313 -15.246 1.892 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.185 -14.036 2.812 1.00 0.00 H new ATOM 507 N GLU A 36 2.601 -18.029 0.756 1.00 0.00 N ATOM 508 CA GLU A 36 2.865 -19.103 -0.195 1.00 0.00 C ATOM 509 C GLU A 36 4.282 -19.002 -0.758 1.00 0.00 C ATOM 510 O GLU A 36 5.186 -19.700 -0.299 1.00 0.00 O ATOM 511 CB GLU A 36 1.834 -19.078 -1.325 1.00 0.00 C ATOM 512 CG GLU A 36 0.406 -19.280 -0.848 1.00 0.00 C ATOM 513 CD GLU A 36 0.089 -20.733 -0.552 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.049 -21.517 -1.514 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.020 -21.086 0.640 1.00 0.00 O ATOM 0 H GLU A 36 1.989 -17.293 0.405 1.00 0.00 H new ATOM 0 HA GLU A 36 2.781 -20.053 0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.902 -18.124 -1.847 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.080 -19.856 -2.048 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.240 -18.686 0.050 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.282 -18.909 -1.607 1.00 0.00 H new ATOM 522 N CYS A 37 4.479 -18.132 -1.748 1.00 0.00 N ATOM 523 CA CYS A 37 5.801 -17.960 -2.347 1.00 0.00 C ATOM 524 C CYS A 37 6.729 -17.220 -1.393 1.00 0.00 C ATOM 525 O CYS A 37 7.901 -17.570 -1.252 1.00 0.00 O ATOM 526 CB CYS A 37 5.720 -17.194 -3.673 1.00 0.00 C ATOM 527 SG CYS A 37 4.825 -15.631 -3.586 1.00 0.00 S ATOM 0 H CYS A 37 3.749 -17.542 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 37 6.200 -18.955 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.732 -16.998 -4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.240 -17.831 -4.416 1.00 0.00 H new ATOM 0 HG CYS A 37 3.730 -15.795 -2.904 1.00 0.00 H new ATOM 532 N GLY A 38 6.197 -16.192 -0.744 1.00 0.00 N ATOM 533 CA GLY A 38 6.988 -15.412 0.185 1.00 0.00 C ATOM 534 C GLY A 38 7.586 -14.183 -0.466 1.00 0.00 C ATOM 535 O GLY A 38 8.790 -13.947 -0.375 1.00 0.00 O ATOM 0 H GLY A 38 5.230 -15.885 -0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.364 -15.109 1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.788 -16.033 0.589 1.00 0.00 H new ATOM 539 N LEU A 39 6.742 -13.397 -1.128 1.00 0.00 N ATOM 540 CA LEU A 39 7.200 -12.185 -1.796 1.00 0.00 C ATOM 541 C LEU A 39 6.865 -10.956 -0.959 1.00 0.00 C ATOM 542 O LEU A 39 6.173 -11.060 0.049 1.00 0.00 O ATOM 543 CB LEU A 39 6.579 -12.074 -3.194 1.00 0.00 C ATOM 544 CG LEU A 39 5.146 -11.529 -3.243 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.100 -10.217 -4.011 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.206 -12.545 -3.874 1.00 0.00 C ATOM 0 H LEU A 39 5.742 -13.577 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 39 8.283 -12.240 -1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.214 -11.431 -3.804 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.589 -13.061 -3.655 1.00 0.00 H new ATOM 0 HG LEU A 39 4.817 -11.344 -2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.076 -9.845 -4.035 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.740 -9.485 -3.519 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.451 -10.379 -5.030 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.195 -12.139 -3.899 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.535 -12.763 -4.890 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.214 -13.462 -3.286 1.00 0.00 H new ATOM 558 N VAL A 40 7.366 -9.799 -1.380 1.00 0.00 N ATOM 559 CA VAL A 40 7.118 -8.557 -0.657 1.00 0.00 C ATOM 560 C VAL A 40 6.623 -7.461 -1.593 1.00 0.00 C ATOM 561 O VAL A 40 7.355 -6.998 -2.468 1.00 0.00 O ATOM 562 CB VAL A 40 8.387 -8.063 0.062 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.063 -6.888 0.972 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.031 -9.196 0.848 1.00 0.00 C ATOM 0 H VAL A 40 7.944 -9.696 -2.214 1.00 0.00 H new ATOM 0 HA VAL A 40 6.348 -8.774 0.083 1.00 0.00 H new ATOM 0 HB VAL A 40 9.099 -7.723 -0.690 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.972 -6.553 1.471 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.653 -6.071 0.379 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.332 -7.197 1.719 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.926 -8.828 1.349 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.327 -9.570 1.591 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.302 -10.003 0.167 1.00 0.00 H new