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 -167:sc= -1.04 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -7.6! C(o=-14!,f=-14!) USER MOD Set 1.3: A 34 CYS SG : rot 166:sc= -0.0464 USER MOD Set 1.4: A 37 CYS SG : rot -46:sc= -5.22! USER MOD Single : A 14 THR OG1 : rot -5:sc= 0.69 USER MOD Single : A 17 ASN : amide:sc=-0.000662 K(o=-0.00066,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.407 -9.056 -4.696 1.00 0.00 N ATOM 188 CA THR A 14 -3.098 -10.441 -4.356 1.00 0.00 C ATOM 189 C THR A 14 -1.823 -10.904 -5.052 1.00 0.00 C ATOM 190 O THR A 14 -1.144 -10.120 -5.716 1.00 0.00 O ATOM 191 CB THR A 14 -4.265 -11.353 -4.739 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.042 -10.768 -5.768 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.191 -11.656 -3.581 1.00 0.00 C ATOM 0 HA THR A 14 -2.940 -10.497 -3.279 1.00 0.00 H new ATOM 0 HB THR A 14 -3.807 -12.285 -5.072 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.714 -9.863 -5.952 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.997 -12.307 -3.920 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.632 -12.153 -2.788 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.612 -10.726 -3.199 1.00 0.00 H new ATOM 201 N CYS A 15 -1.504 -12.185 -4.895 1.00 0.00 N ATOM 202 CA CYS A 15 -0.311 -12.761 -5.506 1.00 0.00 C ATOM 203 C CYS A 15 -0.606 -13.230 -6.930 1.00 0.00 C ATOM 204 O CYS A 15 -1.637 -13.853 -7.183 1.00 0.00 O ATOM 205 CB CYS A 15 0.193 -13.932 -4.660 1.00 0.00 C ATOM 206 SG CYS A 15 1.671 -14.743 -5.315 1.00 0.00 S ATOM 0 H CYS A 15 -2.057 -12.845 -4.348 1.00 0.00 H new ATOM 0 HA CYS A 15 0.461 -11.993 -5.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.406 -13.572 -3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.604 -14.671 -4.572 1.00 0.00 H new ATOM 0 HG CYS A 15 1.860 -15.868 -4.692 1.00 0.00 H new ATOM 211 N PRO A 16 0.297 -12.936 -7.885 1.00 0.00 N ATOM 212 CA PRO A 16 0.117 -13.334 -9.286 1.00 0.00 C ATOM 213 C PRO A 16 0.200 -14.844 -9.478 1.00 0.00 C ATOM 214 O PRO A 16 -0.441 -15.404 -10.367 1.00 0.00 O ATOM 215 CB PRO A 16 1.274 -12.639 -10.009 1.00 0.00 C ATOM 216 CG PRO A 16 2.310 -12.433 -8.957 1.00 0.00 C ATOM 217 CD PRO A 16 1.556 -12.196 -7.679 1.00 0.00 C ATOM 0 HA PRO A 16 -0.867 -13.054 -9.662 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.656 -13.252 -10.826 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.957 -11.691 -10.443 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.959 -13.304 -8.872 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.948 -11.583 -9.198 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.104 -12.568 -6.814 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.375 -11.135 -7.509 1.00 0.00 H new ATOM 225 N ASN A 17 0.995 -15.498 -8.638 1.00 0.00 N ATOM 226 CA ASN A 17 1.164 -16.946 -8.716 1.00 0.00 C ATOM 227 C ASN A 17 0.348 -17.664 -7.641 1.00 0.00 C ATOM 228 O ASN A 17 0.275 -18.892 -7.627 1.00 0.00 O ATOM 229 CB ASN A 17 2.644 -17.312 -8.578 1.00 0.00 C ATOM 230 CG ASN A 17 3.449 -16.927 -9.803 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.894 -16.499 -10.816 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.765 -17.078 -9.718 1.00 0.00 N ATOM 0 H ASN A 17 1.532 -15.050 -7.896 1.00 0.00 H new ATOM 0 HA ASN A 17 0.799 -17.272 -9.690 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.059 -16.813 -7.702 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.736 -18.385 -8.408 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.358 -16.836 -10.512 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.183 -17.436 -8.859 1.00 0.00 H new ATOM 239 N HIS A 18 -0.269 -16.896 -6.745 1.00 0.00 N ATOM 240 CA HIS A 18 -1.078 -17.472 -5.676 1.00 0.00 C ATOM 241 C HIS A 18 -2.404 -16.726 -5.537 1.00 0.00 C ATOM 242 O HIS A 18 -2.586 -15.933 -4.614 1.00 0.00 O ATOM 243 CB HIS A 18 -0.320 -17.435 -4.348 1.00 0.00 C ATOM 244 CG HIS A 18 0.856 -18.360 -4.299 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.118 -17.903 -3.995 1.00 0.00 N ATOM 246 CD2 HIS A 18 0.902 -19.698 -4.503 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.896 -18.973 -4.017 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.204 -20.081 -4.322 1.00 0.00 N ATOM 0 H HIS A 18 -0.224 -15.877 -6.739 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.286 -18.510 -5.935 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.022 -16.417 -4.164 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.006 -17.691 -3.541 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.072 -20.339 -4.759 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.957 -18.956 -3.815 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.576 -21.027 -4.403 1.00 0.00 H new ATOM 256 N PRO A 19 -3.352 -16.973 -6.458 1.00 0.00 N ATOM 257 CA PRO A 19 -4.664 -16.321 -6.432 1.00 0.00 C ATOM 258 C PRO A 19 -5.527 -16.797 -5.268 1.00 0.00 C ATOM 259 O PRO A 19 -6.427 -16.087 -4.820 1.00 0.00 O ATOM 260 CB PRO A 19 -5.292 -16.731 -7.767 1.00 0.00 C ATOM 261 CG PRO A 19 -4.621 -18.011 -8.123 1.00 0.00 C ATOM 262 CD PRO A 19 -3.218 -17.905 -7.592 1.00 0.00 C ATOM 0 HA PRO A 19 -4.579 -15.242 -6.299 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.370 -16.862 -7.674 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.128 -15.972 -8.532 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.142 -18.861 -7.682 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.619 -18.164 -9.202 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.835 -18.874 -7.273 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.530 -17.523 -8.347 1.00 0.00 H new ATOM 270 N ASP A 20 -5.248 -18.002 -4.782 1.00 0.00 N ATOM 271 CA ASP A 20 -6.001 -18.572 -3.670 1.00 0.00 C ATOM 272 C ASP A 20 -5.640 -17.882 -2.358 1.00 0.00 C ATOM 273 O ASP A 20 -6.481 -17.734 -1.471 1.00 0.00 O ATOM 274 CB ASP A 20 -5.732 -20.074 -3.561 1.00 0.00 C ATOM 275 CG ASP A 20 -5.915 -20.791 -4.884 1.00 0.00 C ATOM 276 OD1 ASP A 20 -6.857 -20.439 -5.625 1.00 0.00 O ATOM 277 OD2 ASP A 20 -5.119 -21.707 -5.177 1.00 0.00 O ATOM 0 H ASP A 20 -4.506 -18.603 -5.141 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.062 -18.413 -3.863 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.715 -20.233 -3.202 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.403 -20.508 -2.820 1.00 0.00 H new ATOM 282 N ALA A 21 -4.384 -17.463 -2.239 1.00 0.00 N ATOM 283 CA ALA A 21 -3.913 -16.791 -1.034 1.00 0.00 C ATOM 284 C ALA A 21 -3.686 -15.304 -1.285 1.00 0.00 C ATOM 285 O ALA A 21 -3.613 -14.863 -2.432 1.00 0.00 O ATOM 286 CB ALA A 21 -2.635 -17.446 -0.531 1.00 0.00 C ATOM 0 H ALA A 21 -3.674 -17.577 -2.963 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.684 -16.888 -0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.294 -16.935 0.369 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.829 -18.494 -0.302 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.865 -17.379 -1.300 1.00 0.00 H new ATOM 292 N ILE A 22 -3.576 -14.537 -0.205 1.00 0.00 N ATOM 293 CA ILE A 22 -3.358 -13.099 -0.306 1.00 0.00 C ATOM 294 C ILE A 22 -2.166 -12.663 0.540 1.00 0.00 C ATOM 295 O ILE A 22 -1.958 -13.169 1.644 1.00 0.00 O ATOM 296 CB ILE A 22 -4.605 -12.308 0.140 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.857 -12.838 -0.563 1.00 0.00 C ATOM 298 CG2 ILE A 22 -4.420 -10.825 -0.143 1.00 0.00 C ATOM 299 CD1 ILE A 22 -7.035 -13.030 0.367 1.00 0.00 C ATOM 0 H ILE A 22 -3.634 -14.888 0.751 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.155 -12.883 -1.355 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.734 -12.441 1.214 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.139 -12.146 -1.356 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.621 -13.790 -1.039 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.308 -10.280 0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.551 -10.456 0.403 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.268 -10.675 -1.212 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.887 -13.407 -0.198 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.771 -13.745 1.146 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.297 -12.076 0.824 1.00 0.00 H new ATOM 311 N LEU A 23 -1.387 -11.721 0.017 1.00 0.00 N ATOM 312 CA LEU A 23 -0.216 -11.216 0.726 1.00 0.00 C ATOM 313 C LEU A 23 -0.621 -10.530 2.028 1.00 0.00 C ATOM 314 O LEU A 23 -1.172 -9.429 2.017 1.00 0.00 O ATOM 315 CB LEU A 23 0.559 -10.237 -0.161 1.00 0.00 C ATOM 316 CG LEU A 23 1.787 -10.832 -0.852 1.00 0.00 C ATOM 317 CD1 LEU A 23 1.472 -11.180 -2.298 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.969 -9.875 -0.777 1.00 0.00 C ATOM 0 H LEU A 23 -1.545 -11.292 -0.895 1.00 0.00 H new ATOM 0 HA LEU A 23 0.425 -12.063 0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.116 -9.847 -0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.877 -9.390 0.448 1.00 0.00 H new ATOM 0 HG LEU A 23 2.059 -11.749 -0.329 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.358 -11.602 -2.772 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.662 -11.909 -2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.169 -10.279 -2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.830 -10.321 -1.275 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.710 -8.938 -1.269 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.214 -9.681 0.267 1.00 0.00 H new ATOM 330 N VAL A 24 -0.345 -11.189 3.150 1.00 0.00 N ATOM 331 CA VAL A 24 -0.680 -10.641 4.460 1.00 0.00 C ATOM 332 C VAL A 24 0.069 -9.336 4.717 1.00 0.00 C ATOM 333 O VAL A 24 1.083 -9.055 4.077 1.00 0.00 O ATOM 334 CB VAL A 24 -0.353 -11.638 5.588 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.946 -11.167 6.907 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.859 -13.030 5.237 1.00 0.00 C ATOM 0 H VAL A 24 0.109 -12.102 3.178 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.753 -10.448 4.457 1.00 0.00 H new ATOM 0 HB VAL A 24 0.730 -11.687 5.699 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.704 -11.884 7.691 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.531 -10.193 7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.029 -11.086 6.811 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.618 -13.719 6.046 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.939 -12.999 5.096 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.382 -13.369 4.317 1.00 0.00 H new ATOM 464 N ILE A 33 3.402 -9.627 2.668 1.00 0.00 N ATOM 465 CA ILE A 33 4.142 -10.820 2.271 1.00 0.00 C ATOM 466 C ILE A 33 3.195 -11.971 1.943 1.00 0.00 C ATOM 467 O ILE A 33 2.118 -12.082 2.527 1.00 0.00 O ATOM 468 CB ILE A 33 5.122 -11.258 3.380 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.863 -12.543 2.978 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.384 -11.438 4.701 1.00 0.00 C ATOM 471 CD1 ILE A 33 5.151 -13.823 3.372 1.00 0.00 C ATOM 0 HA ILE A 33 4.710 -10.566 1.376 1.00 0.00 H new ATOM 0 HB ILE A 33 5.867 -10.474 3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.011 -12.541 1.898 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.853 -12.536 3.435 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.089 -11.747 5.473 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.920 -10.495 4.990 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.614 -12.201 4.587 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.741 -14.681 3.051 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.027 -13.852 4.455 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.172 -13.857 2.894 1.00 0.00 H new ATOM 483 N CYS A 34 3.599 -12.826 1.004 1.00 0.00 N ATOM 484 CA CYS A 34 2.776 -13.963 0.608 1.00 0.00 C ATOM 485 C CYS A 34 3.246 -15.239 1.299 1.00 0.00 C ATOM 486 O CYS A 34 4.298 -15.781 0.962 1.00 0.00 O ATOM 487 CB CYS A 34 2.832 -14.139 -0.908 1.00 0.00 C ATOM 488 SG CYS A 34 1.765 -15.444 -1.558 1.00 0.00 S ATOM 0 H CYS A 34 4.487 -12.752 0.507 1.00 0.00 H new ATOM 0 HA CYS A 34 1.747 -13.768 0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.557 -13.196 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.861 -14.352 -1.197 1.00 0.00 H new ATOM 0 HG CYS A 34 1.652 -15.311 -2.846 1.00 0.00 H new ATOM 493 N PRO A 35 2.479 -15.741 2.283 1.00 0.00 N ATOM 494 CA PRO A 35 2.839 -16.958 3.015 1.00 0.00 C ATOM 495 C PRO A 35 3.157 -18.127 2.086 1.00 0.00 C ATOM 496 O PRO A 35 3.860 -19.062 2.471 1.00 0.00 O ATOM 497 CB PRO A 35 1.590 -17.258 3.846 1.00 0.00 C ATOM 498 CG PRO A 35 0.927 -15.937 4.020 1.00 0.00 C ATOM 499 CD PRO A 35 1.208 -15.164 2.761 1.00 0.00 C ATOM 0 HA PRO A 35 3.741 -16.820 3.612 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.936 -17.966 3.337 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.851 -17.700 4.808 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.146 -16.056 4.174 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.319 -15.416 4.894 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.410 -15.286 2.028 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.300 -14.096 2.957 1.00 0.00 H new ATOM 507 N GLU A 36 2.633 -18.072 0.866 1.00 0.00 N ATOM 508 CA GLU A 36 2.863 -19.132 -0.109 1.00 0.00 C ATOM 509 C GLU A 36 4.277 -19.054 -0.686 1.00 0.00 C ATOM 510 O GLU A 36 5.162 -19.802 -0.271 1.00 0.00 O ATOM 511 CB GLU A 36 1.824 -19.057 -1.228 1.00 0.00 C ATOM 512 CG GLU A 36 0.391 -19.186 -0.737 1.00 0.00 C ATOM 513 CD GLU A 36 -0.154 -20.591 -0.897 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.625 -21.553 -0.734 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.362 -20.729 -1.186 1.00 0.00 O ATOM 0 H GLU A 36 2.048 -17.307 0.530 1.00 0.00 H new ATOM 0 HA GLU A 36 2.762 -20.090 0.402 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.935 -18.108 -1.753 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.024 -19.847 -1.952 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.343 -18.899 0.313 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.242 -18.490 -1.287 1.00 0.00 H new ATOM 522 N CYS A 37 4.492 -18.149 -1.642 1.00 0.00 N ATOM 523 CA CYS A 37 5.810 -17.996 -2.254 1.00 0.00 C ATOM 524 C CYS A 37 6.763 -17.267 -1.317 1.00 0.00 C ATOM 525 O CYS A 37 7.948 -17.593 -1.241 1.00 0.00 O ATOM 526 CB CYS A 37 5.725 -17.232 -3.580 1.00 0.00 C ATOM 527 SG CYS A 37 4.877 -15.642 -3.485 1.00 0.00 S ATOM 0 H CYS A 37 3.778 -17.518 -2.005 1.00 0.00 H new ATOM 0 HA CYS A 37 6.191 -18.999 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.736 -17.067 -3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.213 -17.858 -4.311 1.00 0.00 H new ATOM 0 HG CYS A 37 3.768 -15.780 -2.820 1.00 0.00 H new ATOM 532 N GLY A 38 6.239 -16.271 -0.613 1.00 0.00 N ATOM 533 CA GLY A 38 7.057 -15.500 0.300 1.00 0.00 C ATOM 534 C GLY A 38 7.633 -14.267 -0.364 1.00 0.00 C ATOM 535 O GLY A 38 8.833 -14.006 -0.275 1.00 0.00 O ATOM 0 H GLY A 38 5.261 -15.984 -0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.459 -15.203 1.161 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.869 -16.123 0.675 1.00 0.00 H new ATOM 539 N LEU A 39 6.773 -13.509 -1.038 1.00 0.00 N ATOM 540 CA LEU A 39 7.200 -12.298 -1.727 1.00 0.00 C ATOM 541 C LEU A 39 6.867 -11.061 -0.903 1.00 0.00 C ATOM 542 O LEU A 39 6.336 -11.167 0.201 1.00 0.00 O ATOM 543 CB LEU A 39 6.542 -12.209 -3.108 1.00 0.00 C ATOM 544 CG LEU A 39 5.088 -11.724 -3.112 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.015 -10.258 -3.517 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.239 -12.579 -4.043 1.00 0.00 C ATOM 0 H LEU A 39 5.777 -13.713 -1.121 1.00 0.00 H new ATOM 0 HA LEU A 39 8.281 -12.343 -1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.133 -11.538 -3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.580 -13.193 -3.574 1.00 0.00 H new ATOM 0 HG LEU A 39 4.692 -11.822 -2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.975 -9.931 -3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.586 -9.656 -2.810 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.431 -10.136 -4.517 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.210 -12.218 -4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.634 -12.516 -5.057 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.264 -13.616 -3.708 1.00 0.00 H new ATOM 558 N VAL A 40 7.180 -9.892 -1.450 1.00 0.00 N ATOM 559 CA VAL A 40 6.914 -8.632 -0.765 1.00 0.00 C ATOM 560 C VAL A 40 6.316 -7.604 -1.719 1.00 0.00 C ATOM 561 O VAL A 40 7.004 -7.084 -2.598 1.00 0.00 O ATOM 562 CB VAL A 40 8.195 -8.051 -0.139 1.00 0.00 C ATOM 563 CG1 VAL A 40 7.862 -6.866 0.756 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.943 -9.122 0.641 1.00 0.00 C ATOM 0 H VAL A 40 7.618 -9.790 -2.365 1.00 0.00 H new ATOM 0 HA VAL A 40 6.198 -8.848 0.028 1.00 0.00 H new ATOM 0 HB VAL A 40 8.843 -7.701 -0.943 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.780 -6.468 1.190 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.374 -6.090 0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.194 -7.189 1.554 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.845 -8.692 1.076 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.304 -9.506 1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.216 -9.937 -0.030 1.00 0.00 H new