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 -164:sc= -0.674 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -8.08! C(o=-9.2!,f=-9.6!) USER MOD Set 1.3: A 34 CYS SG : rot 163:sc= 0.764 USER MOD Set 1.4: A 37 CYS SG : rot -46:sc= -1.26 USER MOD Single : A 14 THR OG1 : rot -21:sc= 0.696 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.877 -9.299 -5.121 1.00 0.00 N ATOM 188 CA THR A 14 -3.471 -10.620 -4.656 1.00 0.00 C ATOM 189 C THR A 14 -2.257 -11.116 -5.434 1.00 0.00 C ATOM 190 O THR A 14 -1.891 -10.546 -6.462 1.00 0.00 O ATOM 191 CB THR A 14 -4.625 -11.615 -4.798 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.531 -11.197 -5.806 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.412 -11.805 -3.519 1.00 0.00 C ATOM 0 HA THR A 14 -3.201 -10.541 -3.603 1.00 0.00 H new ATOM 0 HB THR A 14 -4.157 -12.564 -5.061 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.424 -10.236 -5.964 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.215 -12.522 -3.689 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.751 -12.179 -2.737 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.838 -10.851 -3.209 1.00 0.00 H new ATOM 201 N CYS A 15 -1.638 -12.180 -4.936 1.00 0.00 N ATOM 202 CA CYS A 15 -0.465 -12.754 -5.584 1.00 0.00 C ATOM 203 C CYS A 15 -0.800 -13.213 -7.003 1.00 0.00 C ATOM 204 O CYS A 15 -1.832 -13.846 -7.230 1.00 0.00 O ATOM 205 CB CYS A 15 0.062 -13.933 -4.763 1.00 0.00 C ATOM 206 SG CYS A 15 1.603 -14.643 -5.389 1.00 0.00 S ATOM 0 H CYS A 15 -1.929 -12.663 -4.086 1.00 0.00 H new ATOM 0 HA CYS A 15 0.306 -11.986 -5.644 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.218 -13.605 -3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.700 -14.712 -4.737 1.00 0.00 H new ATOM 0 HG CYS A 15 1.791 -15.812 -4.853 1.00 0.00 H new ATOM 211 N PRO A 16 0.066 -12.898 -7.985 1.00 0.00 N ATOM 212 CA PRO A 16 -0.154 -13.283 -9.383 1.00 0.00 C ATOM 213 C PRO A 16 -0.100 -14.795 -9.588 1.00 0.00 C ATOM 214 O PRO A 16 -0.692 -15.323 -10.530 1.00 0.00 O ATOM 215 CB PRO A 16 0.995 -12.601 -10.131 1.00 0.00 C ATOM 216 CG PRO A 16 2.051 -12.389 -9.102 1.00 0.00 C ATOM 217 CD PRO A 16 1.322 -12.144 -7.812 1.00 0.00 C ATOM 0 HA PRO A 16 -1.143 -12.985 -9.732 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.359 -13.224 -10.948 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.675 -11.656 -10.569 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.702 -13.260 -9.024 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.684 -11.540 -9.361 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.891 -12.502 -6.954 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.135 -11.082 -7.651 1.00 0.00 H new ATOM 225 N ASN A 17 0.614 -15.484 -8.705 1.00 0.00 N ATOM 226 CA ASN A 17 0.745 -16.935 -8.795 1.00 0.00 C ATOM 227 C ASN A 17 0.007 -17.637 -7.653 1.00 0.00 C ATOM 228 O ASN A 17 -0.138 -18.860 -7.660 1.00 0.00 O ATOM 229 CB ASN A 17 2.223 -17.333 -8.788 1.00 0.00 C ATOM 230 CG ASN A 17 2.645 -18.015 -10.076 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.223 -19.135 -10.366 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.481 -17.340 -10.856 1.00 0.00 N ATOM 0 H ASN A 17 1.110 -15.063 -7.920 1.00 0.00 H new ATOM 0 HA ASN A 17 0.290 -17.253 -9.733 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.835 -16.444 -8.633 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.413 -18.001 -7.948 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.799 -17.747 -11.735 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.805 -16.414 -10.576 1.00 0.00 H new ATOM 239 N HIS A 18 -0.460 -16.864 -6.676 1.00 0.00 N ATOM 240 CA HIS A 18 -1.181 -17.425 -5.539 1.00 0.00 C ATOM 241 C HIS A 18 -2.502 -16.691 -5.316 1.00 0.00 C ATOM 242 O HIS A 18 -2.601 -15.823 -4.450 1.00 0.00 O ATOM 243 CB HIS A 18 -0.325 -17.355 -4.271 1.00 0.00 C ATOM 244 CG HIS A 18 0.877 -18.246 -4.306 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.141 -17.756 -4.067 1.00 0.00 N ATOM 246 CD2 HIS A 18 0.949 -19.578 -4.542 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.947 -18.802 -4.160 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.270 -19.925 -4.448 1.00 0.00 N ATOM 0 H HIS A 18 -0.352 -15.850 -6.649 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.397 -18.470 -5.762 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.001 -16.326 -4.120 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.941 -17.624 -3.413 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.124 -20.239 -4.762 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.017 -18.757 -4.021 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.664 -20.857 -4.573 1.00 0.00 H new ATOM 256 N PRO A 19 -3.539 -17.033 -6.099 1.00 0.00 N ATOM 257 CA PRO A 19 -4.858 -16.403 -5.983 1.00 0.00 C ATOM 258 C PRO A 19 -5.546 -16.738 -4.663 1.00 0.00 C ATOM 259 O PRO A 19 -6.123 -15.865 -4.015 1.00 0.00 O ATOM 260 CB PRO A 19 -5.644 -16.992 -7.158 1.00 0.00 C ATOM 261 CG PRO A 19 -4.963 -18.280 -7.466 1.00 0.00 C ATOM 262 CD PRO A 19 -3.508 -18.061 -7.156 1.00 0.00 C ATOM 0 HA PRO A 19 -4.790 -15.315 -6.003 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.690 -17.151 -6.894 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.631 -16.322 -8.018 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.373 -19.092 -6.865 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.103 -18.555 -8.511 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.027 -18.977 -6.813 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.956 -17.721 -8.032 1.00 0.00 H new ATOM 270 N ASP A 20 -5.478 -18.006 -4.271 1.00 0.00 N ATOM 271 CA ASP A 20 -6.094 -18.454 -3.028 1.00 0.00 C ATOM 272 C ASP A 20 -5.350 -17.894 -1.820 1.00 0.00 C ATOM 273 O ASP A 20 -5.962 -17.519 -0.820 1.00 0.00 O ATOM 274 CB ASP A 20 -6.114 -19.982 -2.965 1.00 0.00 C ATOM 275 CG ASP A 20 -7.425 -20.563 -3.459 1.00 0.00 C ATOM 276 OD1 ASP A 20 -8.470 -19.902 -3.286 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.405 -21.678 -4.021 1.00 0.00 O ATOM 0 H ASP A 20 -5.003 -18.741 -4.796 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.119 -18.083 -3.006 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.295 -20.379 -3.565 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.941 -20.303 -1.938 1.00 0.00 H new ATOM 282 N ALA A 21 -4.026 -17.838 -1.921 1.00 0.00 N ATOM 283 CA ALA A 21 -3.197 -17.323 -0.839 1.00 0.00 C ATOM 284 C ALA A 21 -2.897 -15.841 -1.037 1.00 0.00 C ATOM 285 O ALA A 21 -1.853 -15.475 -1.575 1.00 0.00 O ATOM 286 CB ALA A 21 -1.904 -18.116 -0.740 1.00 0.00 C ATOM 0 H ALA A 21 -3.504 -18.144 -2.743 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.750 -17.435 0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.295 -17.720 0.073 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.134 -19.163 -0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.355 -18.035 -1.678 1.00 0.00 H new ATOM 292 N ILE A 22 -3.821 -14.993 -0.598 1.00 0.00 N ATOM 293 CA ILE A 22 -3.658 -13.550 -0.726 1.00 0.00 C ATOM 294 C ILE A 22 -2.518 -13.044 0.152 1.00 0.00 C ATOM 295 O ILE A 22 -2.320 -13.527 1.268 1.00 0.00 O ATOM 296 CB ILE A 22 -4.957 -12.807 -0.348 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.786 -11.297 -0.528 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.355 -13.134 1.084 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.097 -10.545 -0.608 1.00 0.00 C ATOM 0 H ILE A 22 -4.691 -15.281 -0.150 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.421 -13.347 -1.770 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.753 -13.141 -1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.201 -10.904 0.304 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.213 -11.110 -1.436 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.273 -12.603 1.337 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.519 -14.207 1.180 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.559 -12.826 1.762 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.899 -9.481 -0.735 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.675 -10.911 -1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.663 -10.701 0.310 1.00 0.00 H new ATOM 311 N LEU A 23 -1.776 -12.066 -0.355 1.00 0.00 N ATOM 312 CA LEU A 23 -0.659 -11.487 0.386 1.00 0.00 C ATOM 313 C LEU A 23 -1.120 -11.004 1.760 1.00 0.00 C ATOM 314 O LEU A 23 -2.285 -10.649 1.944 1.00 0.00 O ATOM 315 CB LEU A 23 -0.053 -10.320 -0.395 1.00 0.00 C ATOM 316 CG LEU A 23 0.761 -10.715 -1.628 1.00 0.00 C ATOM 317 CD1 LEU A 23 -0.159 -11.031 -2.797 1.00 0.00 C ATOM 318 CD2 LEU A 23 1.736 -9.607 -1.998 1.00 0.00 C ATOM 0 H LEU A 23 -1.927 -11.656 -1.277 1.00 0.00 H new ATOM 0 HA LEU A 23 0.099 -12.259 0.520 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.859 -9.656 -0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.588 -9.748 0.276 1.00 0.00 H new ATOM 0 HG LEU A 23 1.333 -11.612 -1.391 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.438 -11.310 -3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.817 -11.857 -2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.758 -10.153 -3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.308 -9.904 -2.877 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.183 -8.693 -2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.417 -9.429 -1.166 1.00 0.00 H new ATOM 330 N VAL A 24 -0.203 -10.990 2.721 1.00 0.00 N ATOM 331 CA VAL A 24 -0.520 -10.547 4.074 1.00 0.00 C ATOM 332 C VAL A 24 0.061 -9.165 4.342 1.00 0.00 C ATOM 333 O VAL A 24 0.978 -8.725 3.651 1.00 0.00 O ATOM 334 CB VAL A 24 0.016 -11.530 5.133 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.524 -11.178 6.510 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.336 -12.965 4.766 1.00 0.00 C ATOM 0 H VAL A 24 0.766 -11.280 2.588 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.607 -10.508 4.148 1.00 0.00 H new ATOM 0 HB VAL A 24 1.102 -11.445 5.159 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.135 -11.883 7.245 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.212 -10.168 6.776 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.613 -11.230 6.498 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.052 -13.641 5.528 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.419 -13.070 4.706 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.107 -13.213 3.801 1.00 0.00 H new ATOM 464 N ILE A 33 3.564 -9.533 2.528 1.00 0.00 N ATOM 465 CA ILE A 33 4.264 -10.802 2.350 1.00 0.00 C ATOM 466 C ILE A 33 3.292 -11.935 2.018 1.00 0.00 C ATOM 467 O ILE A 33 2.274 -12.104 2.688 1.00 0.00 O ATOM 468 CB ILE A 33 5.074 -11.163 3.617 1.00 0.00 C ATOM 469 CG1 ILE A 33 6.034 -12.327 3.342 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.144 -11.492 4.777 1.00 0.00 C ATOM 471 CD1 ILE A 33 5.346 -13.662 3.148 1.00 0.00 C ATOM 0 HA ILE A 33 4.949 -10.680 1.511 1.00 0.00 H new ATOM 0 HB ILE A 33 5.670 -10.294 3.895 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.619 -12.099 2.451 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.736 -12.409 4.172 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.735 -11.743 5.658 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.516 -10.629 4.996 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.514 -12.340 4.509 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.093 -14.432 2.958 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.784 -13.915 4.047 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.665 -13.600 2.299 1.00 0.00 H new ATOM 483 N CYS A 34 3.614 -12.715 0.985 1.00 0.00 N ATOM 484 CA CYS A 34 2.762 -13.831 0.578 1.00 0.00 C ATOM 485 C CYS A 34 3.167 -15.112 1.308 1.00 0.00 C ATOM 486 O CYS A 34 4.292 -15.586 1.162 1.00 0.00 O ATOM 487 CB CYS A 34 2.857 -14.030 -0.934 1.00 0.00 C ATOM 488 SG CYS A 34 1.767 -15.308 -1.603 1.00 0.00 S ATOM 0 H CYS A 34 4.454 -12.595 0.418 1.00 0.00 H new ATOM 0 HA CYS A 34 1.730 -13.599 0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.629 -13.084 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.887 -14.281 -1.189 1.00 0.00 H new ATOM 0 HG CYS A 34 1.655 -15.153 -2.889 1.00 0.00 H new ATOM 493 N PRO A 35 2.259 -15.691 2.115 1.00 0.00 N ATOM 494 CA PRO A 35 2.545 -16.914 2.876 1.00 0.00 C ATOM 495 C PRO A 35 2.970 -18.087 1.996 1.00 0.00 C ATOM 496 O PRO A 35 3.530 -19.066 2.489 1.00 0.00 O ATOM 497 CB PRO A 35 1.218 -17.229 3.581 1.00 0.00 C ATOM 498 CG PRO A 35 0.187 -16.429 2.860 1.00 0.00 C ATOM 499 CD PRO A 35 0.893 -15.203 2.362 1.00 0.00 C ATOM 0 HA PRO A 35 3.382 -16.763 3.557 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.992 -18.294 3.535 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.259 -16.957 4.636 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.240 -16.997 2.033 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.636 -16.164 3.524 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.433 -14.812 1.455 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.877 -14.400 3.099 1.00 0.00 H new ATOM 507 N GLU A 36 2.701 -17.994 0.697 1.00 0.00 N ATOM 508 CA GLU A 36 3.062 -19.066 -0.224 1.00 0.00 C ATOM 509 C GLU A 36 4.466 -18.863 -0.795 1.00 0.00 C ATOM 510 O GLU A 36 5.427 -19.461 -0.310 1.00 0.00 O ATOM 511 CB GLU A 36 2.037 -19.166 -1.354 1.00 0.00 C ATOM 512 CG GLU A 36 0.666 -19.626 -0.890 1.00 0.00 C ATOM 513 CD GLU A 36 0.642 -21.093 -0.503 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.144 -21.426 0.590 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.123 -21.907 -1.296 1.00 0.00 O ATOM 0 H GLU A 36 2.239 -17.196 0.262 1.00 0.00 H new ATOM 0 HA GLU A 36 3.062 -20.001 0.337 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.941 -18.192 -1.834 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.407 -19.859 -2.109 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.355 -19.024 -0.036 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.060 -19.452 -1.685 1.00 0.00 H new ATOM 522 N CYS A 37 4.586 -18.028 -1.826 1.00 0.00 N ATOM 523 CA CYS A 37 5.887 -17.774 -2.443 1.00 0.00 C ATOM 524 C CYS A 37 6.808 -17.017 -1.495 1.00 0.00 C ATOM 525 O CYS A 37 8.032 -17.098 -1.611 1.00 0.00 O ATOM 526 CB CYS A 37 5.743 -16.980 -3.746 1.00 0.00 C ATOM 527 SG CYS A 37 4.849 -15.422 -3.586 1.00 0.00 S ATOM 0 H CYS A 37 3.808 -17.521 -2.248 1.00 0.00 H new ATOM 0 HA CYS A 37 6.325 -18.746 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.738 -16.773 -4.141 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.232 -17.603 -4.480 1.00 0.00 H new ATOM 0 HG CYS A 37 3.771 -15.610 -2.884 1.00 0.00 H new ATOM 532 N GLY A 38 6.220 -16.271 -0.568 1.00 0.00 N ATOM 533 CA GLY A 38 7.016 -15.503 0.367 1.00 0.00 C ATOM 534 C GLY A 38 7.568 -14.245 -0.267 1.00 0.00 C ATOM 535 O GLY A 38 8.758 -13.953 -0.152 1.00 0.00 O ATOM 0 H GLY A 38 5.211 -16.185 -0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.407 -15.238 1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.839 -16.117 0.734 1.00 0.00 H new ATOM 539 N LEU A 39 6.700 -13.496 -0.945 1.00 0.00 N ATOM 540 CA LEU A 39 7.114 -12.263 -1.603 1.00 0.00 C ATOM 541 C LEU A 39 6.994 -11.082 -0.650 1.00 0.00 C ATOM 542 O LEU A 39 6.503 -11.228 0.465 1.00 0.00 O ATOM 543 CB LEU A 39 6.275 -12.020 -2.865 1.00 0.00 C ATOM 544 CG LEU A 39 4.921 -11.342 -2.634 1.00 0.00 C ATOM 545 CD1 LEU A 39 4.981 -9.877 -3.037 1.00 0.00 C ATOM 546 CD2 LEU A 39 3.822 -12.061 -3.401 1.00 0.00 C ATOM 0 H LEU A 39 5.711 -13.722 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 39 8.159 -12.364 -1.896 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.856 -11.407 -3.554 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.103 -12.978 -3.357 1.00 0.00 H new ATOM 0 HG LEU A 39 4.689 -11.398 -1.570 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.010 -9.412 -2.866 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.738 -9.366 -2.441 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.238 -9.800 -4.093 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.869 -11.563 -3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.049 -12.040 -4.467 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.760 -13.096 -3.063 1.00 0.00 H new ATOM 558 N VAL A 40 7.447 -9.915 -1.094 1.00 0.00 N ATOM 559 CA VAL A 40 7.392 -8.712 -0.274 1.00 0.00 C ATOM 560 C VAL A 40 7.215 -7.465 -1.137 1.00 0.00 C ATOM 561 O VAL A 40 8.166 -6.993 -1.762 1.00 0.00 O ATOM 562 CB VAL A 40 8.670 -8.559 0.569 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.545 -7.384 1.527 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.965 -9.844 1.327 1.00 0.00 C ATOM 0 H VAL A 40 7.857 -9.777 -2.018 1.00 0.00 H new ATOM 0 HA VAL A 40 6.533 -8.815 0.389 1.00 0.00 H new ATOM 0 HB VAL A 40 9.504 -8.360 -0.104 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.459 -7.294 2.113 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.386 -6.467 0.959 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.700 -7.548 2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.872 -9.718 1.918 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.130 -10.076 1.989 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.104 -10.661 0.619 1.00 0.00 H new