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 -161:sc= -0.337 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.39! C(o=-10!,f=-9.6!) USER MOD Set 1.3: A 34 CYS SG : rot 164:sc= -0.0141 USER MOD Set 1.4: A 37 CYS SG : rot -40:sc= -4.29! USER MOD Single : A 14 THR OG1 : rot -18:sc= 0.625 USER MOD Single : A 17 ASN : amide:sc= -0.286 K(o=-0.29,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.014 -9.673 -3.531 1.00 0.00 N ATOM 188 CA THR A 14 -3.631 -11.071 -3.688 1.00 0.00 C ATOM 189 C THR A 14 -2.260 -11.196 -4.348 1.00 0.00 C ATOM 190 O THR A 14 -1.595 -10.197 -4.619 1.00 0.00 O ATOM 191 CB THR A 14 -4.677 -11.816 -4.518 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.308 -10.939 -5.435 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.760 -12.459 -3.679 1.00 0.00 C ATOM 0 HA THR A 14 -3.575 -11.517 -2.695 1.00 0.00 H new ATOM 0 HB THR A 14 -4.127 -12.601 -5.037 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.162 -10.012 -5.154 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.469 -12.971 -4.330 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.311 -13.179 -2.995 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.281 -11.691 -3.107 1.00 0.00 H new ATOM 201 N CYS A 15 -1.848 -12.433 -4.601 1.00 0.00 N ATOM 202 CA CYS A 15 -0.559 -12.702 -5.229 1.00 0.00 C ATOM 203 C CYS A 15 -0.726 -12.912 -6.734 1.00 0.00 C ATOM 204 O CYS A 15 -1.670 -13.570 -7.174 1.00 0.00 O ATOM 205 CB CYS A 15 0.078 -13.937 -4.589 1.00 0.00 C ATOM 206 SG CYS A 15 1.655 -14.441 -5.322 1.00 0.00 S ATOM 0 H CYS A 15 -2.390 -13.268 -4.380 1.00 0.00 H new ATOM 0 HA CYS A 15 0.093 -11.842 -5.076 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.232 -13.741 -3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.623 -14.769 -4.661 1.00 0.00 H new ATOM 0 HG CYS A 15 1.907 -15.676 -5.003 1.00 0.00 H new ATOM 211 N PRO A 16 0.185 -12.351 -7.549 1.00 0.00 N ATOM 212 CA PRO A 16 0.122 -12.478 -9.012 1.00 0.00 C ATOM 213 C PRO A 16 0.109 -13.931 -9.478 1.00 0.00 C ATOM 214 O PRO A 16 -0.488 -14.256 -10.504 1.00 0.00 O ATOM 215 CB PRO A 16 1.398 -11.779 -9.492 1.00 0.00 C ATOM 216 CG PRO A 16 1.777 -10.862 -8.382 1.00 0.00 C ATOM 217 CD PRO A 16 1.340 -11.543 -7.117 1.00 0.00 C ATOM 0 HA PRO A 16 -0.795 -12.045 -9.410 1.00 0.00 H new ATOM 0 HB2 PRO A 16 2.190 -12.500 -9.696 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.222 -11.228 -10.416 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.852 -10.680 -8.376 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.290 -9.893 -8.492 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.133 -12.165 -6.700 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.062 -10.823 -6.348 1.00 0.00 H new ATOM 225 N ASN A 17 0.776 -14.796 -8.726 1.00 0.00 N ATOM 226 CA ASN A 17 0.847 -16.213 -9.072 1.00 0.00 C ATOM 227 C ASN A 17 0.104 -17.084 -8.058 1.00 0.00 C ATOM 228 O ASN A 17 -0.045 -18.290 -8.261 1.00 0.00 O ATOM 229 CB ASN A 17 2.309 -16.659 -9.168 1.00 0.00 C ATOM 230 CG ASN A 17 2.728 -16.965 -10.592 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.895 -17.270 -11.445 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.027 -16.886 -10.856 1.00 0.00 N ATOM 0 H ASN A 17 1.276 -14.544 -7.873 1.00 0.00 H new ATOM 0 HA ASN A 17 0.361 -16.340 -10.040 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.952 -15.877 -8.763 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.457 -17.545 -8.550 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.369 -17.082 -11.797 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.683 -16.629 -10.118 1.00 0.00 H new ATOM 239 N HIS A 18 -0.361 -16.479 -6.968 1.00 0.00 N ATOM 240 CA HIS A 18 -1.083 -17.220 -5.939 1.00 0.00 C ATOM 241 C HIS A 18 -2.413 -16.549 -5.608 1.00 0.00 C ATOM 242 O HIS A 18 -2.536 -15.859 -4.595 1.00 0.00 O ATOM 243 CB HIS A 18 -0.232 -17.351 -4.674 1.00 0.00 C ATOM 244 CG HIS A 18 0.976 -18.209 -4.856 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.240 -17.748 -4.559 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.058 -19.483 -5.308 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.053 -18.758 -4.839 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.381 -19.824 -5.294 1.00 0.00 N ATOM 0 H HIS A 18 -0.251 -15.483 -6.775 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.290 -18.216 -6.330 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.082 -16.358 -4.353 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.845 -17.766 -3.874 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.235 -20.109 -5.620 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.125 -18.725 -4.715 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.781 -20.719 -5.576 1.00 0.00 H new ATOM 256 N PRO A 19 -3.433 -16.748 -6.461 1.00 0.00 N ATOM 257 CA PRO A 19 -4.761 -16.164 -6.250 1.00 0.00 C ATOM 258 C PRO A 19 -5.471 -16.765 -5.041 1.00 0.00 C ATOM 259 O PRO A 19 -6.365 -16.147 -4.463 1.00 0.00 O ATOM 260 CB PRO A 19 -5.514 -16.508 -7.538 1.00 0.00 C ATOM 261 CG PRO A 19 -4.820 -17.713 -8.073 1.00 0.00 C ATOM 262 CD PRO A 19 -3.375 -17.562 -7.689 1.00 0.00 C ATOM 0 HA PRO A 19 -4.707 -15.094 -6.047 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.566 -16.713 -7.339 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.479 -15.683 -8.249 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.242 -18.626 -7.652 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.931 -17.779 -9.155 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.904 -18.528 -7.509 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.800 -17.068 -8.472 1.00 0.00 H new ATOM 270 N ASP A 20 -5.068 -17.975 -4.666 1.00 0.00 N ATOM 271 CA ASP A 20 -5.664 -18.661 -3.526 1.00 0.00 C ATOM 272 C ASP A 20 -4.968 -18.268 -2.227 1.00 0.00 C ATOM 273 O ASP A 20 -5.587 -18.239 -1.164 1.00 0.00 O ATOM 274 CB ASP A 20 -5.591 -20.177 -3.720 1.00 0.00 C ATOM 275 CG ASP A 20 -6.828 -20.885 -3.204 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.271 -20.565 -2.081 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.353 -21.761 -3.923 1.00 0.00 O ATOM 0 H ASP A 20 -4.331 -18.501 -5.136 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.710 -18.360 -3.461 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.464 -20.399 -4.779 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.712 -20.565 -3.205 1.00 0.00 H new ATOM 282 N ALA A 21 -3.676 -17.966 -2.320 1.00 0.00 N ATOM 283 CA ALA A 21 -2.899 -17.576 -1.151 1.00 0.00 C ATOM 284 C ALA A 21 -3.469 -16.312 -0.516 1.00 0.00 C ATOM 285 O ALA A 21 -4.533 -15.835 -0.909 1.00 0.00 O ATOM 286 CB ALA A 21 -1.441 -17.368 -1.530 1.00 0.00 C ATOM 0 H ALA A 21 -3.147 -17.984 -3.192 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.959 -18.381 -0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.873 -17.077 -0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.034 -18.295 -1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.369 -16.582 -2.282 1.00 0.00 H new ATOM 292 N ILE A 22 -2.757 -15.775 0.468 1.00 0.00 N ATOM 293 CA ILE A 22 -3.197 -14.568 1.155 1.00 0.00 C ATOM 294 C ILE A 22 -2.031 -13.618 1.406 1.00 0.00 C ATOM 295 O ILE A 22 -1.350 -13.713 2.426 1.00 0.00 O ATOM 296 CB ILE A 22 -3.870 -14.902 2.501 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.902 -16.017 2.319 1.00 0.00 C ATOM 298 CG2 ILE A 22 -4.524 -13.661 3.090 1.00 0.00 C ATOM 299 CD1 ILE A 22 -4.355 -17.400 2.602 1.00 0.00 C ATOM 0 H ILE A 22 -1.874 -16.156 0.807 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.923 -14.082 0.503 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.105 -15.250 3.195 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.749 -15.828 2.979 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.281 -15.987 1.297 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.995 -13.914 4.040 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.767 -12.893 3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.279 -13.285 2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.141 -18.140 2.453 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.527 -17.609 1.925 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.002 -17.448 3.632 1.00 0.00 H new ATOM 311 N LEU A 23 -1.810 -12.701 0.468 1.00 0.00 N ATOM 312 CA LEU A 23 -0.729 -11.727 0.586 1.00 0.00 C ATOM 313 C LEU A 23 -0.956 -10.818 1.792 1.00 0.00 C ATOM 314 O LEU A 23 -1.412 -9.684 1.650 1.00 0.00 O ATOM 315 CB LEU A 23 -0.636 -10.885 -0.688 1.00 0.00 C ATOM 316 CG LEU A 23 0.768 -10.371 -1.024 1.00 0.00 C ATOM 317 CD1 LEU A 23 1.297 -11.036 -2.285 1.00 0.00 C ATOM 318 CD2 LEU A 23 0.761 -8.857 -1.181 1.00 0.00 C ATOM 0 H LEU A 23 -2.366 -12.612 -0.383 1.00 0.00 H new ATOM 0 HA LEU A 23 0.207 -12.268 0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.999 -11.480 -1.526 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.306 -10.030 -0.590 1.00 0.00 H new ATOM 0 HG LEU A 23 1.431 -10.628 -0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.295 -10.657 -2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.344 -12.115 -2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.632 -10.814 -3.120 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.767 -8.511 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.081 -8.578 -1.986 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.430 -8.396 -0.250 1.00 0.00 H new ATOM 330 N VAL A 24 -0.637 -11.328 2.979 1.00 0.00 N ATOM 331 CA VAL A 24 -0.808 -10.570 4.217 1.00 0.00 C ATOM 332 C VAL A 24 -0.264 -9.150 4.082 1.00 0.00 C ATOM 333 O VAL A 24 0.546 -8.867 3.199 1.00 0.00 O ATOM 334 CB VAL A 24 -0.108 -11.262 5.402 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.494 -10.599 6.715 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.441 -12.747 5.430 1.00 0.00 C ATOM 0 H VAL A 24 -0.258 -12.266 3.110 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.880 -10.527 4.409 1.00 0.00 H new ATOM 0 HB VAL A 24 0.969 -11.157 5.271 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.011 -11.103 7.539 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.197 -9.550 6.694 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.573 -10.668 6.854 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.063 -13.217 6.274 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.518 -12.876 5.533 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.107 -13.212 4.503 1.00 0.00 H new ATOM 464 N ILE A 33 3.100 -9.607 2.389 1.00 0.00 N ATOM 465 CA ILE A 33 3.849 -10.843 2.189 1.00 0.00 C ATOM 466 C ILE A 33 2.920 -12.002 1.835 1.00 0.00 C ATOM 467 O ILE A 33 1.853 -12.155 2.429 1.00 0.00 O ATOM 468 CB ILE A 33 4.664 -11.205 3.449 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.507 -12.467 3.209 1.00 0.00 C ATOM 470 CG2 ILE A 33 3.741 -11.380 4.649 1.00 0.00 C ATOM 471 CD1 ILE A 33 4.755 -13.769 3.404 1.00 0.00 C ATOM 0 HA ILE A 33 4.533 -10.674 1.358 1.00 0.00 H new ATOM 0 HB ILE A 33 5.348 -10.384 3.665 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.901 -12.438 2.193 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.363 -12.451 3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.332 -11.635 5.529 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.201 -10.451 4.831 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.029 -12.180 4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.425 -14.608 3.215 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.384 -13.825 4.427 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.915 -13.811 2.710 1.00 0.00 H new ATOM 483 N CYS A 34 3.330 -12.821 0.867 1.00 0.00 N ATOM 484 CA CYS A 34 2.525 -13.964 0.445 1.00 0.00 C ATOM 485 C CYS A 34 3.003 -15.243 1.135 1.00 0.00 C ATOM 486 O CYS A 34 4.116 -15.701 0.893 1.00 0.00 O ATOM 487 CB CYS A 34 2.603 -14.117 -1.077 1.00 0.00 C ATOM 488 SG CYS A 34 1.828 -15.613 -1.745 1.00 0.00 S ATOM 0 H CYS A 34 4.210 -12.714 0.363 1.00 0.00 H new ATOM 0 HA CYS A 34 1.488 -13.790 0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.134 -13.248 -1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.652 -14.108 -1.373 1.00 0.00 H new ATOM 0 HG CYS A 34 1.644 -15.472 -3.024 1.00 0.00 H new ATOM 493 N PRO A 35 2.170 -15.841 2.008 1.00 0.00 N ATOM 494 CA PRO A 35 2.534 -17.068 2.724 1.00 0.00 C ATOM 495 C PRO A 35 2.954 -18.189 1.777 1.00 0.00 C ATOM 496 O PRO A 35 3.641 -19.127 2.178 1.00 0.00 O ATOM 497 CB PRO A 35 1.254 -17.453 3.479 1.00 0.00 C ATOM 498 CG PRO A 35 0.166 -16.635 2.867 1.00 0.00 C ATOM 499 CD PRO A 35 0.821 -15.381 2.367 1.00 0.00 C ATOM 0 HA PRO A 35 3.391 -16.910 3.379 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.046 -18.518 3.380 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.349 -17.244 4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.316 -17.175 2.052 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.608 -16.405 3.599 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.294 -14.964 1.509 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.848 -14.606 3.133 1.00 0.00 H new ATOM 507 N GLU A 36 2.534 -18.086 0.520 1.00 0.00 N ATOM 508 CA GLU A 36 2.864 -19.092 -0.481 1.00 0.00 C ATOM 509 C GLU A 36 4.308 -18.941 -0.964 1.00 0.00 C ATOM 510 O GLU A 36 5.193 -19.676 -0.523 1.00 0.00 O ATOM 511 CB GLU A 36 1.895 -18.998 -1.660 1.00 0.00 C ATOM 512 CG GLU A 36 1.094 -20.268 -1.894 1.00 0.00 C ATOM 513 CD GLU A 36 -0.087 -20.396 -0.952 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.116 -20.269 0.274 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.214 -20.624 -1.440 1.00 0.00 O ATOM 0 H GLU A 36 1.964 -17.315 0.171 1.00 0.00 H new ATOM 0 HA GLU A 36 2.768 -20.075 -0.019 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.206 -18.171 -1.488 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.457 -18.762 -2.563 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.736 -20.282 -2.923 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.747 -21.132 -1.771 1.00 0.00 H new ATOM 522 N CYS A 37 4.548 -17.992 -1.871 1.00 0.00 N ATOM 523 CA CYS A 37 5.895 -17.773 -2.396 1.00 0.00 C ATOM 524 C CYS A 37 6.761 -17.011 -1.400 1.00 0.00 C ATOM 525 O CYS A 37 7.989 -17.067 -1.465 1.00 0.00 O ATOM 526 CB CYS A 37 5.866 -17.009 -3.727 1.00 0.00 C ATOM 527 SG CYS A 37 4.937 -15.460 -3.705 1.00 0.00 S ATOM 0 H CYS A 37 3.836 -17.370 -2.253 1.00 0.00 H new ATOM 0 HA CYS A 37 6.327 -18.759 -2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.892 -16.795 -4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.440 -17.659 -4.491 1.00 0.00 H new ATOM 0 HG CYS A 37 3.849 -15.616 -3.011 1.00 0.00 H new ATOM 532 N GLY A 38 6.120 -16.290 -0.490 1.00 0.00 N ATOM 533 CA GLY A 38 6.859 -15.519 0.488 1.00 0.00 C ATOM 534 C GLY A 38 7.456 -14.269 -0.121 1.00 0.00 C ATOM 535 O GLY A 38 8.615 -13.940 0.128 1.00 0.00 O ATOM 0 H GLY A 38 5.105 -16.226 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.198 -15.244 1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.654 -16.133 0.911 1.00 0.00 H new ATOM 539 N LEU A 39 6.660 -13.573 -0.928 1.00 0.00 N ATOM 540 CA LEU A 39 7.117 -12.355 -1.579 1.00 0.00 C ATOM 541 C LEU A 39 6.832 -11.144 -0.703 1.00 0.00 C ATOM 542 O LEU A 39 6.199 -11.264 0.345 1.00 0.00 O ATOM 543 CB LEU A 39 6.444 -12.194 -2.948 1.00 0.00 C ATOM 544 CG LEU A 39 5.040 -11.577 -2.923 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.077 -10.141 -3.423 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.075 -12.407 -3.755 1.00 0.00 C ATOM 0 H LEU A 39 5.698 -13.833 -1.145 1.00 0.00 H new ATOM 0 HA LEU A 39 8.194 -12.428 -1.729 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.083 -11.575 -3.577 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.383 -13.174 -3.421 1.00 0.00 H new ATOM 0 HG LEU A 39 4.687 -11.572 -1.892 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.072 -9.721 -3.398 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.733 -9.550 -2.784 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.453 -10.122 -4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.085 -11.953 -3.724 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.425 -12.446 -4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.023 -13.418 -3.351 1.00 0.00 H new ATOM 558 N VAL A 40 7.300 -9.980 -1.137 1.00 0.00 N ATOM 559 CA VAL A 40 7.093 -8.748 -0.389 1.00 0.00 C ATOM 560 C VAL A 40 6.658 -7.614 -1.309 1.00 0.00 C ATOM 561 O VAL A 40 7.450 -7.107 -2.103 1.00 0.00 O ATOM 562 CB VAL A 40 8.368 -8.322 0.362 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.079 -7.151 1.288 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.947 -9.495 1.139 1.00 0.00 C ATOM 0 H VAL A 40 7.825 -9.864 -2.004 1.00 0.00 H new ATOM 0 HA VAL A 40 6.305 -8.949 0.336 1.00 0.00 H new ATOM 0 HB VAL A 40 9.108 -8.000 -0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.993 -6.865 1.809 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.715 -6.306 0.703 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.322 -7.441 2.016 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.847 -9.175 1.663 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.213 -9.850 1.862 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.196 -10.301 0.449 1.00 0.00 H new