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= -0.86 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -10.8! C(o=-13!,f=-12!) USER MOD Set 1.3: A 34 CYS SG : rot 165:sc= 0.773 USER MOD Set 1.4: A 37 CYS SG : rot -49:sc= -1.67! USER MOD Single : A 14 THR OG1 : rot -28:sc= 0.427 USER MOD Single : A 17 ASN : amide:sc= -0.0657 X(o=-0.066,f=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.212 -9.651 -4.420 1.00 0.00 N ATOM 188 CA THR A 14 -3.851 -11.061 -4.324 1.00 0.00 C ATOM 189 C THR A 14 -2.537 -11.343 -5.046 1.00 0.00 C ATOM 190 O THR A 14 -2.051 -10.519 -5.820 1.00 0.00 O ATOM 191 CB THR A 14 -4.962 -11.935 -4.908 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.558 -11.306 -6.029 1.00 0.00 O ATOM 193 CG2 THR A 14 -6.063 -12.243 -3.917 1.00 0.00 C ATOM 0 HA THR A 14 -3.722 -11.302 -3.269 1.00 0.00 H new ATOM 0 HB THR A 14 -4.477 -12.869 -5.191 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.486 -10.333 -5.935 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.819 -12.866 -4.395 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.644 -12.772 -3.061 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.520 -11.313 -3.580 1.00 0.00 H new ATOM 201 N CYS A 15 -1.971 -12.515 -4.784 1.00 0.00 N ATOM 202 CA CYS A 15 -0.715 -12.921 -5.402 1.00 0.00 C ATOM 203 C CYS A 15 -0.917 -13.240 -6.884 1.00 0.00 C ATOM 204 O CYS A 15 -1.882 -13.909 -7.253 1.00 0.00 O ATOM 205 CB CYS A 15 -0.156 -14.145 -4.677 1.00 0.00 C ATOM 206 SG CYS A 15 1.468 -14.691 -5.261 1.00 0.00 S ATOM 0 H CYS A 15 -2.365 -13.204 -4.144 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.006 -12.097 -5.322 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.088 -13.921 -3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.862 -14.969 -4.785 1.00 0.00 H new ATOM 0 HG CYS A 15 1.724 -15.875 -4.788 1.00 0.00 H new ATOM 211 N PRO A 16 -0.010 -12.766 -7.755 1.00 0.00 N ATOM 212 CA PRO A 16 -0.103 -13.010 -9.200 1.00 0.00 C ATOM 213 C PRO A 16 0.039 -14.489 -9.552 1.00 0.00 C ATOM 214 O PRO A 16 -0.459 -14.941 -10.583 1.00 0.00 O ATOM 215 CB PRO A 16 1.067 -12.208 -9.780 1.00 0.00 C ATOM 216 CG PRO A 16 2.020 -12.043 -8.647 1.00 0.00 C ATOM 217 CD PRO A 16 1.174 -11.960 -7.408 1.00 0.00 C ATOM 0 HA PRO A 16 -1.075 -12.715 -9.596 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.532 -12.735 -10.613 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.734 -11.242 -10.159 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.712 -12.884 -8.592 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.622 -11.143 -8.770 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.694 -12.361 -6.538 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.905 -10.930 -7.172 1.00 0.00 H new ATOM 225 N ASN A 17 0.724 -15.236 -8.692 1.00 0.00 N ATOM 226 CA ASN A 17 0.934 -16.663 -8.915 1.00 0.00 C ATOM 227 C ASN A 17 0.135 -17.510 -7.923 1.00 0.00 C ATOM 228 O ASN A 17 -0.012 -18.718 -8.107 1.00 0.00 O ATOM 229 CB ASN A 17 2.421 -17.001 -8.805 1.00 0.00 C ATOM 230 CG ASN A 17 3.177 -16.704 -10.084 1.00 0.00 C ATOM 231 OD1 ASN A 17 3.683 -17.612 -10.746 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.261 -15.427 -10.440 1.00 0.00 N ATOM 0 H ASN A 17 1.143 -14.877 -7.834 1.00 0.00 H new ATOM 0 HA ASN A 17 0.582 -16.896 -9.920 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.861 -16.432 -7.986 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.534 -18.056 -8.556 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.759 -15.167 -11.291 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.827 -14.707 -9.862 1.00 0.00 H new ATOM 239 N HIS A 18 -0.376 -16.875 -6.872 1.00 0.00 N ATOM 240 CA HIS A 18 -1.155 -17.579 -5.859 1.00 0.00 C ATOM 241 C HIS A 18 -2.553 -16.979 -5.732 1.00 0.00 C ATOM 242 O HIS A 18 -2.803 -16.147 -4.862 1.00 0.00 O ATOM 243 CB HIS A 18 -0.444 -17.527 -4.504 1.00 0.00 C ATOM 244 CG HIS A 18 0.759 -18.408 -4.420 1.00 0.00 C ATOM 245 ND1 HIS A 18 1.987 -17.918 -4.028 1.00 0.00 N ATOM 246 CD2 HIS A 18 0.861 -19.736 -4.659 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.797 -18.968 -4.030 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.160 -20.086 -4.408 1.00 0.00 N ATOM 0 H HIS A 18 -0.265 -15.876 -6.700 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.249 -18.619 -6.172 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.145 -16.499 -4.301 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.148 -17.814 -3.723 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.069 -20.394 -4.985 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.842 -18.928 -3.760 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.566 -21.018 -4.492 1.00 0.00 H new ATOM 256 N PRO A 19 -3.489 -17.401 -6.600 1.00 0.00 N ATOM 257 CA PRO A 19 -4.868 -16.902 -6.573 1.00 0.00 C ATOM 258 C PRO A 19 -5.595 -17.306 -5.295 1.00 0.00 C ATOM 259 O PRO A 19 -6.493 -16.603 -4.830 1.00 0.00 O ATOM 260 CB PRO A 19 -5.516 -17.565 -7.792 1.00 0.00 C ATOM 261 CG PRO A 19 -4.680 -18.767 -8.068 1.00 0.00 C ATOM 262 CD PRO A 19 -3.280 -18.396 -7.667 1.00 0.00 C ATOM 0 HA PRO A 19 -4.910 -15.813 -6.598 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.550 -17.842 -7.587 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.530 -16.890 -8.647 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.034 -19.628 -7.500 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.725 -19.040 -9.122 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.721 -19.260 -7.308 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.719 -17.978 -8.503 1.00 0.00 H new ATOM 270 N ASP A 20 -5.197 -18.441 -4.729 1.00 0.00 N ATOM 271 CA ASP A 20 -5.804 -18.938 -3.501 1.00 0.00 C ATOM 272 C ASP A 20 -5.247 -18.199 -2.290 1.00 0.00 C ATOM 273 O ASP A 20 -5.996 -17.780 -1.406 1.00 0.00 O ATOM 274 CB ASP A 20 -5.557 -20.441 -3.357 1.00 0.00 C ATOM 275 CG ASP A 20 -6.619 -21.270 -4.051 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.732 -20.748 -4.270 1.00 0.00 O ATOM 277 OD2 ASP A 20 -6.337 -22.443 -4.377 1.00 0.00 O ATOM 0 H ASP A 20 -4.456 -19.034 -5.102 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.878 -18.760 -3.553 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.579 -20.687 -3.771 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.530 -20.702 -2.299 1.00 0.00 H new ATOM 282 N ALA A 21 -3.928 -18.037 -2.258 1.00 0.00 N ATOM 283 CA ALA A 21 -3.269 -17.343 -1.159 1.00 0.00 C ATOM 284 C ALA A 21 -3.556 -15.848 -1.214 1.00 0.00 C ATOM 285 O ALA A 21 -4.054 -15.339 -2.217 1.00 0.00 O ATOM 286 CB ALA A 21 -1.770 -17.597 -1.199 1.00 0.00 C ATOM 0 H ALA A 21 -3.295 -18.377 -2.981 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.665 -17.732 -0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.290 -17.073 -0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.580 -18.667 -1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.365 -17.234 -2.143 1.00 0.00 H new ATOM 292 N ILE A 22 -3.242 -15.147 -0.130 1.00 0.00 N ATOM 293 CA ILE A 22 -3.472 -13.709 -0.062 1.00 0.00 C ATOM 294 C ILE A 22 -2.319 -12.994 0.632 1.00 0.00 C ATOM 295 O ILE A 22 -1.985 -13.299 1.777 1.00 0.00 O ATOM 296 CB ILE A 22 -4.782 -13.384 0.682 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.927 -14.245 0.147 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.114 -11.906 0.547 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.255 -13.978 -1.306 1.00 0.00 C ATOM 0 H ILE A 22 -2.829 -15.550 0.711 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.546 -13.356 -1.090 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.648 -13.611 1.740 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.666 -15.297 0.265 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.817 -14.068 0.751 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.042 -11.692 1.078 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.306 -11.311 0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.232 -11.654 -0.507 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.076 -14.624 -1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.547 -12.935 -1.427 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.378 -14.183 -1.920 1.00 0.00 H new ATOM 311 N LEU A 23 -1.718 -12.035 -0.066 1.00 0.00 N ATOM 312 CA LEU A 23 -0.607 -11.269 0.485 1.00 0.00 C ATOM 313 C LEU A 23 -1.024 -10.573 1.776 1.00 0.00 C ATOM 314 O LEU A 23 -1.943 -9.755 1.783 1.00 0.00 O ATOM 315 CB LEU A 23 -0.125 -10.232 -0.530 1.00 0.00 C ATOM 316 CG LEU A 23 0.917 -10.743 -1.522 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.309 -11.790 -2.440 1.00 0.00 C ATOM 318 CD2 LEU A 23 1.491 -9.592 -2.332 1.00 0.00 C ATOM 0 H LEU A 23 -1.983 -11.770 -1.015 1.00 0.00 H new ATOM 0 HA LEU A 23 0.208 -11.958 0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.986 -9.862 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.294 -9.383 0.010 1.00 0.00 H new ATOM 0 HG LEU A 23 1.728 -11.207 -0.961 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.066 -12.143 -3.141 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.055 -12.628 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.521 -11.351 -2.993 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.232 -9.975 -3.034 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.690 -9.100 -2.883 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.964 -8.875 -1.661 1.00 0.00 H new ATOM 330 N VAL A 24 -0.345 -10.902 2.867 1.00 0.00 N ATOM 331 CA VAL A 24 -0.649 -10.308 4.163 1.00 0.00 C ATOM 332 C VAL A 24 0.275 -9.132 4.458 1.00 0.00 C ATOM 333 O VAL A 24 1.353 -9.016 3.877 1.00 0.00 O ATOM 334 CB VAL A 24 -0.528 -11.337 5.302 1.00 0.00 C ATOM 335 CG1 VAL A 24 -1.114 -10.780 6.590 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.211 -12.642 4.919 1.00 0.00 C ATOM 0 H VAL A 24 0.420 -11.577 2.881 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.680 -9.957 4.112 1.00 0.00 H new ATOM 0 HB VAL A 24 0.529 -11.542 5.469 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.019 -11.521 7.383 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.576 -9.875 6.873 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.167 -10.544 6.438 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.115 -13.357 5.736 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.267 -12.456 4.722 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.741 -13.049 4.024 1.00 0.00 H new ATOM 464 N ILE A 33 3.775 -9.538 2.709 1.00 0.00 N ATOM 465 CA ILE A 33 4.319 -10.719 2.063 1.00 0.00 C ATOM 466 C ILE A 33 3.229 -11.748 1.780 1.00 0.00 C ATOM 467 O ILE A 33 2.155 -11.701 2.375 1.00 0.00 O ATOM 468 CB ILE A 33 5.408 -11.369 2.934 1.00 0.00 C ATOM 469 CG1 ILE A 33 4.986 -11.385 4.407 1.00 0.00 C ATOM 470 CG2 ILE A 33 6.734 -10.643 2.766 1.00 0.00 C ATOM 471 CD1 ILE A 33 3.732 -12.189 4.668 1.00 0.00 C ATOM 0 HA ILE A 33 4.755 -10.394 1.118 1.00 0.00 H new ATOM 0 HB ILE A 33 5.537 -12.400 2.604 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.801 -11.793 5.005 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.827 -10.360 4.742 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.491 -11.118 3.390 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.044 -10.689 1.722 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.619 -9.601 3.065 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.493 -12.156 5.731 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.904 -11.768 4.097 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.893 -13.223 4.364 1.00 0.00 H new ATOM 483 N CYS A 34 3.509 -12.679 0.871 1.00 0.00 N ATOM 484 CA CYS A 34 2.541 -13.717 0.523 1.00 0.00 C ATOM 485 C CYS A 34 2.833 -15.006 1.288 1.00 0.00 C ATOM 486 O CYS A 34 3.958 -15.507 1.264 1.00 0.00 O ATOM 487 CB CYS A 34 2.570 -13.977 -0.984 1.00 0.00 C ATOM 488 SG CYS A 34 1.611 -15.414 -1.534 1.00 0.00 S ATOM 0 H CYS A 34 4.393 -12.736 0.365 1.00 0.00 H new ATOM 0 HA CYS A 34 1.546 -13.371 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.195 -13.091 -1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.606 -14.111 -1.294 1.00 0.00 H new ATOM 0 HG CYS A 34 1.443 -15.356 -2.822 1.00 0.00 H new ATOM 493 N PRO A 35 1.823 -15.568 1.977 1.00 0.00 N ATOM 494 CA PRO A 35 1.989 -16.804 2.742 1.00 0.00 C ATOM 495 C PRO A 35 2.014 -18.035 1.844 1.00 0.00 C ATOM 496 O PRO A 35 1.197 -18.944 1.991 1.00 0.00 O ATOM 497 CB PRO A 35 0.757 -16.821 3.645 1.00 0.00 C ATOM 498 CG PRO A 35 -0.285 -16.091 2.868 1.00 0.00 C ATOM 499 CD PRO A 35 0.443 -15.046 2.064 1.00 0.00 C ATOM 0 HA PRO A 35 2.933 -16.831 3.286 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.443 -17.840 3.869 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.957 -16.332 4.598 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.832 -16.772 2.216 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.015 -15.631 3.534 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.000 -14.920 1.076 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.413 -14.072 2.553 1.00 0.00 H new ATOM 507 N GLU A 36 2.959 -18.055 0.911 1.00 0.00 N ATOM 508 CA GLU A 36 3.097 -19.168 -0.017 1.00 0.00 C ATOM 509 C GLU A 36 4.431 -19.079 -0.758 1.00 0.00 C ATOM 510 O GLU A 36 5.340 -19.869 -0.504 1.00 0.00 O ATOM 511 CB GLU A 36 1.930 -19.177 -1.005 1.00 0.00 C ATOM 512 CG GLU A 36 1.701 -20.526 -1.663 1.00 0.00 C ATOM 513 CD GLU A 36 1.441 -21.631 -0.657 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.052 -21.313 0.486 1.00 0.00 O ATOM 515 OE2 GLU A 36 1.626 -22.814 -1.014 1.00 0.00 O ATOM 0 H GLU A 36 3.643 -17.310 0.778 1.00 0.00 H new ATOM 0 HA GLU A 36 3.080 -20.101 0.546 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.021 -18.878 -0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.114 -18.431 -1.779 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.854 -20.454 -2.345 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.573 -20.785 -2.264 1.00 0.00 H new ATOM 522 N CYS A 37 4.555 -18.103 -1.654 1.00 0.00 N ATOM 523 CA CYS A 37 5.798 -17.913 -2.397 1.00 0.00 C ATOM 524 C CYS A 37 6.791 -17.120 -1.558 1.00 0.00 C ATOM 525 O CYS A 37 8.003 -17.216 -1.754 1.00 0.00 O ATOM 526 CB CYS A 37 5.557 -17.174 -3.719 1.00 0.00 C ATOM 527 SG CYS A 37 4.687 -15.604 -3.551 1.00 0.00 S ATOM 0 H CYS A 37 3.817 -17.437 -1.882 1.00 0.00 H new ATOM 0 HA CYS A 37 6.201 -18.901 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.518 -16.992 -4.199 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.986 -17.822 -4.384 1.00 0.00 H new ATOM 0 HG CYS A 37 3.625 -15.772 -2.820 1.00 0.00 H new ATOM 532 N GLY A 38 6.266 -16.325 -0.631 1.00 0.00 N ATOM 533 CA GLY A 38 7.113 -15.514 0.216 1.00 0.00 C ATOM 534 C GLY A 38 7.622 -14.290 -0.512 1.00 0.00 C ATOM 535 O GLY A 38 8.828 -14.047 -0.565 1.00 0.00 O ATOM 0 H GLY A 38 5.266 -16.230 -0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.555 -15.206 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.958 -16.109 0.563 1.00 0.00 H new ATOM 539 N LEU A 39 6.702 -13.513 -1.078 1.00 0.00 N ATOM 540 CA LEU A 39 7.075 -12.308 -1.806 1.00 0.00 C ATOM 541 C LEU A 39 6.873 -11.078 -0.933 1.00 0.00 C ATOM 542 O LEU A 39 6.287 -11.169 0.143 1.00 0.00 O ATOM 543 CB LEU A 39 6.271 -12.196 -3.109 1.00 0.00 C ATOM 544 CG LEU A 39 4.915 -11.491 -2.998 1.00 0.00 C ATOM 545 CD1 LEU A 39 4.989 -10.099 -3.606 1.00 0.00 C ATOM 546 CD2 LEU A 39 3.827 -12.311 -3.675 1.00 0.00 C ATOM 0 H LEU A 39 5.699 -13.696 -1.046 1.00 0.00 H new ATOM 0 HA LEU A 39 8.132 -12.370 -2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.877 -11.664 -3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.106 -13.200 -3.499 1.00 0.00 H new ATOM 0 HG LEU A 39 4.663 -11.395 -1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.018 -9.612 -3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.739 -9.510 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.264 -10.176 -4.658 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.872 -11.793 -3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.072 -12.440 -4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.757 -13.288 -3.196 1.00 0.00 H new ATOM 558 N VAL A 40 7.368 -9.933 -1.395 1.00 0.00 N ATOM 559 CA VAL A 40 7.245 -8.693 -0.638 1.00 0.00 C ATOM 560 C VAL A 40 6.782 -7.540 -1.521 1.00 0.00 C ATOM 561 O VAL A 40 7.503 -7.102 -2.419 1.00 0.00 O ATOM 562 CB VAL A 40 8.578 -8.305 0.030 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.380 -7.130 0.976 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.177 -9.495 0.764 1.00 0.00 C ATOM 0 H VAL A 40 7.856 -9.839 -2.286 1.00 0.00 H new ATOM 0 HA VAL A 40 6.496 -8.876 0.133 1.00 0.00 H new ATOM 0 HB VAL A 40 9.277 -8.001 -0.749 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.332 -6.871 1.438 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.002 -6.273 0.418 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.663 -7.403 1.750 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.118 -9.200 1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.483 -9.835 1.533 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.360 -10.304 0.057 1.00 0.00 H new