USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 Single : A 9 MET CE :methyl 142:sc= -0.204 (180deg=-1.04) USER MOD Single : A 12 CYS SG : rot -120:sc= -6.97! USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.711 6.044 -2.202 1.00 0.00 N ATOM 39 CA ILE A 5 13.866 6.618 -1.145 1.00 0.00 C ATOM 40 C ILE A 5 12.837 5.624 -0.632 1.00 0.00 C ATOM 41 O ILE A 5 12.567 5.572 0.568 1.00 0.00 O ATOM 42 CB ILE A 5 13.126 7.863 -1.629 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.136 8.938 -2.048 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.241 8.398 -0.500 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.717 9.614 -0.804 1.00 0.00 C ATOM 0 HA ILE A 5 14.546 6.884 -0.336 1.00 0.00 H new ATOM 0 HB ILE A 5 12.505 7.605 -2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.936 8.489 -2.637 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.650 9.679 -2.683 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.712 9.287 -0.843 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.519 7.634 -0.211 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.862 8.654 0.359 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.434 10.377 -1.106 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.913 10.078 -0.233 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.218 8.869 -0.186 1.00 0.00 H new ATOM 57 N PRO A 6 12.243 4.858 -1.496 1.00 0.00 N ATOM 58 CA PRO A 6 11.207 3.880 -1.082 1.00 0.00 C ATOM 59 C PRO A 6 11.748 2.958 -0.017 1.00 0.00 C ATOM 60 O PRO A 6 11.091 2.699 0.987 1.00 0.00 O ATOM 61 CB PRO A 6 10.883 3.105 -2.355 1.00 0.00 C ATOM 62 CG PRO A 6 11.331 3.988 -3.476 1.00 0.00 C ATOM 63 CD PRO A 6 12.492 4.821 -2.940 1.00 0.00 C ATOM 0 HA PRO A 6 10.326 4.360 -0.656 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.403 2.147 -2.376 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.817 2.890 -2.425 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.644 3.394 -4.335 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.517 4.630 -3.812 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.455 4.364 -3.171 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.502 5.822 -3.372 1.00 0.00 H new ATOM 80 N LEU A 8 15.612 2.151 -0.586 1.00 0.00 N ATOM 81 CA LEU A 8 17.033 2.096 -0.893 1.00 0.00 C ATOM 82 C LEU A 8 17.819 2.752 0.226 1.00 0.00 C ATOM 83 O LEU A 8 18.967 2.399 0.492 1.00 0.00 O ATOM 84 CB LEU A 8 17.314 2.815 -2.212 1.00 0.00 C ATOM 85 CG LEU A 8 16.287 2.380 -3.258 1.00 0.00 C ATOM 86 CD1 LEU A 8 16.799 2.729 -4.655 1.00 0.00 C ATOM 87 CD2 LEU A 8 16.056 0.869 -3.171 1.00 0.00 C ATOM 0 HA LEU A 8 17.337 1.054 -0.988 1.00 0.00 H new ATOM 0 HB2 LEU A 8 17.267 3.894 -2.067 1.00 0.00 H new ATOM 0 HB3 LEU A 8 18.321 2.583 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 8 15.348 2.900 -3.068 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.066 2.418 -5.399 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.955 3.805 -4.727 1.00 0.00 H new ATOM 0 HD13 LEU A 8 17.742 2.213 -4.837 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.323 0.569 -3.920 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.995 0.346 -3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.685 0.614 -2.178 1.00 0.00 H new ATOM 99 N MET A 9 17.186 3.721 0.872 1.00 0.00 N ATOM 100 CA MET A 9 17.821 4.445 1.957 1.00 0.00 C ATOM 101 C MET A 9 18.172 3.482 3.087 1.00 0.00 C ATOM 102 O MET A 9 19.247 3.574 3.680 1.00 0.00 O ATOM 103 CB MET A 9 16.866 5.520 2.473 1.00 0.00 C ATOM 104 CG MET A 9 16.351 6.349 1.292 1.00 0.00 C ATOM 105 SD MET A 9 15.384 7.746 1.917 1.00 0.00 S ATOM 106 CE MET A 9 16.771 8.712 2.565 1.00 0.00 C ATOM 0 H MET A 9 16.234 4.022 0.662 1.00 0.00 H new ATOM 0 HA MET A 9 18.736 4.914 1.594 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.031 5.058 3.000 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.377 6.164 3.189 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.188 6.710 0.694 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.736 5.730 0.639 1.00 0.00 H new ATOM 0 HE1 MET A 9 16.594 9.772 2.381 1.00 0.00 H new ATOM 0 HE2 MET A 9 16.865 8.540 3.637 1.00 0.00 H new ATOM 0 HE3 MET A 9 17.691 8.407 2.067 1.00 0.00 H new ATOM 128 N GLY A 11 15.461 2.264 5.503 1.00 0.00 N ATOM 129 CA GLY A 11 14.638 2.577 6.656 1.00 0.00 C ATOM 130 C GLY A 11 13.200 2.883 6.256 1.00 0.00 C ATOM 131 O GLY A 11 12.685 3.969 6.527 1.00 0.00 O ATOM 0 HA2 GLY A 11 14.651 1.738 7.351 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.059 3.434 7.182 1.00 0.00 H new ATOM 135 N CYS A 12 12.563 1.926 5.594 1.00 0.00 N ATOM 136 CA CYS A 12 11.189 2.103 5.143 1.00 0.00 C ATOM 137 C CYS A 12 10.409 0.801 5.245 1.00 0.00 C ATOM 138 O CYS A 12 10.791 -0.123 5.962 1.00 0.00 O ATOM 139 CB CYS A 12 11.214 2.502 3.681 1.00 0.00 C ATOM 140 SG CYS A 12 11.960 1.144 2.768 1.00 0.00 S ATOM 0 H CYS A 12 12.974 1.023 5.358 1.00 0.00 H new ATOM 0 HA CYS A 12 10.715 2.861 5.767 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.205 2.700 3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.787 3.419 3.543 1.00 0.00 H new ATOM 0 HG CYS A 12 13.029 1.566 2.159 1.00 0.00 H new ATOM 145 N GLY A 13 9.327 0.737 4.477 1.00 0.00 N ATOM 146 CA GLY A 13 8.491 -0.448 4.415 1.00 0.00 C ATOM 147 C GLY A 13 8.382 -0.893 2.968 1.00 0.00 C ATOM 148 O GLY A 13 7.532 -1.706 2.609 1.00 0.00 O ATOM 0 H GLY A 13 9.009 1.503 3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.919 -1.244 5.024 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.502 -0.234 4.820 1.00 0.00 H new ATOM 152 N TRP A 14 9.263 -0.331 2.145 1.00 0.00 N ATOM 153 CA TRP A 14 9.292 -0.643 0.726 1.00 0.00 C ATOM 154 C TRP A 14 9.099 -2.138 0.513 1.00 0.00 C ATOM 155 O TRP A 14 9.015 -2.905 1.471 1.00 0.00 O ATOM 156 CB TRP A 14 10.635 -0.191 0.134 1.00 0.00 C ATOM 157 CG TRP A 14 11.704 -1.169 0.509 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.676 -1.942 1.608 1.00 0.00 C ATOM 159 CD2 TRP A 14 12.948 -1.485 -0.183 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.819 -2.722 1.642 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.638 -2.472 0.558 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.540 -1.014 -1.367 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.871 -2.978 0.138 1.00 0.00 C ATOM 164 CZ3 TRP A 14 14.779 -1.517 -1.792 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.443 -2.495 -1.042 1.00 0.00 C ATOM 0 H TRP A 14 9.967 0.345 2.441 1.00 0.00 H new ATOM 0 HA TRP A 14 8.481 -0.116 0.223 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.559 -0.118 -0.951 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.891 0.802 0.503 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.888 -1.953 2.346 1.00 0.00 H new ATOM 0 HE1 TRP A 14 13.030 -3.398 2.376 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.038 -0.259 -1.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.377 -3.735 0.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.224 -1.147 -2.704 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.397 -2.876 -1.375 1.00 0.00 H new ATOM 176 N LEU A 15 9.024 -2.543 -0.749 1.00 0.00 N ATOM 177 CA LEU A 15 8.841 -3.949 -1.085 1.00 0.00 C ATOM 178 C LEU A 15 9.446 -4.848 -0.008 1.00 0.00 C ATOM 179 O LEU A 15 8.920 -5.922 0.282 1.00 0.00 O ATOM 180 CB LEU A 15 9.511 -4.241 -2.426 1.00 0.00 C ATOM 181 CG LEU A 15 10.960 -3.757 -2.376 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.752 -4.378 -3.524 1.00 0.00 C ATOM 183 CD2 LEU A 15 10.991 -2.231 -2.499 1.00 0.00 C ATOM 0 H LEU A 15 9.087 -1.920 -1.554 1.00 0.00 H new ATOM 0 HA LEU A 15 7.773 -4.155 -1.149 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.478 -5.310 -2.638 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.975 -3.740 -3.232 1.00 0.00 H new ATOM 0 HG LEU A 15 11.408 -4.056 -1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.784 -4.030 -3.484 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.732 -5.464 -3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.306 -4.084 -4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.024 -1.884 -2.464 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.540 -1.933 -3.446 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.431 -1.788 -1.675 1.00 0.00 H new ATOM 206 N GLY A 17 10.522 -3.968 3.596 1.00 0.00 N ATOM 207 CA GLY A 17 9.801 -3.801 4.853 1.00 0.00 C ATOM 208 C GLY A 17 10.758 -3.365 5.951 1.00 0.00 C ATOM 209 O GLY A 17 10.558 -2.336 6.597 1.00 0.00 O ATOM 0 HA2 GLY A 17 9.012 -3.059 4.732 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.318 -4.738 5.132 1.00 0.00 H new ATOM 213 N LEU A 18 11.809 -4.150 6.141 1.00 0.00 N ATOM 214 CA LEU A 18 12.817 -3.842 7.143 1.00 0.00 C ATOM 215 C LEU A 18 14.198 -3.906 6.506 1.00 0.00 C ATOM 216 O LEU A 18 14.710 -4.989 6.225 1.00 0.00 O ATOM 217 CB LEU A 18 12.725 -4.841 8.299 1.00 0.00 C ATOM 218 CG LEU A 18 11.400 -4.641 9.039 1.00 0.00 C ATOM 219 CD1 LEU A 18 11.177 -5.799 10.015 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.446 -3.325 9.817 1.00 0.00 C ATOM 0 H LEU A 18 11.985 -5.005 5.614 1.00 0.00 H new ATOM 0 HA LEU A 18 12.647 -2.839 7.533 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.792 -5.861 7.919 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.561 -4.700 8.984 1.00 0.00 H new ATOM 0 HG LEU A 18 10.584 -4.612 8.317 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.233 -5.655 10.541 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.145 -6.739 9.464 1.00 0.00 H new ATOM 0 HD13 LEU A 18 11.993 -5.829 10.736 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.503 -3.181 10.345 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.264 -3.356 10.537 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.604 -2.498 9.124 1.00 0.00 H new ATOM 232 N CYS A 19 14.793 -2.744 6.262 1.00 0.00 N ATOM 233 CA CYS A 19 16.107 -2.695 5.637 1.00 0.00 C ATOM 234 C CYS A 19 16.904 -3.946 5.979 1.00 0.00 C ATOM 235 O CYS A 19 17.602 -3.997 6.992 1.00 0.00 O ATOM 236 CB CYS A 19 16.871 -1.452 6.089 1.00 0.00 C ATOM 237 SG CYS A 19 18.129 -1.044 4.851 1.00 0.00 S ATOM 0 H CYS A 19 14.391 -1.833 6.485 1.00 0.00 H new ATOM 0 HA CYS A 19 15.969 -2.648 4.557 1.00 0.00 H new ATOM 0 HB2 CYS A 19 16.185 -0.615 6.217 1.00 0.00 H new ATOM 0 HB3 CYS A 19 17.340 -1.630 7.057 1.00 0.00 H new ATOM 0 HG CYS A 19 18.782 0.015 5.229 1.00 0.00 H new ATOM 242 N VAL A 20 16.790 -4.953 5.123 1.00 0.00 N ATOM 243 CA VAL A 20 17.499 -6.209 5.328 1.00 0.00 C ATOM 244 C VAL A 20 18.643 -6.342 4.329 1.00 0.00 C ATOM 245 O VAL A 20 19.407 -7.307 4.368 1.00 0.00 O ATOM 246 CB VAL A 20 16.528 -7.380 5.169 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.695 -7.525 6.444 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.594 -7.110 3.985 1.00 0.00 C ATOM 0 H VAL A 20 16.214 -4.925 4.281 1.00 0.00 H new ATOM 0 HA VAL A 20 17.915 -6.219 6.336 1.00 0.00 H new ATOM 0 HB VAL A 20 17.090 -8.297 4.991 1.00 0.00 H new ATOM 0 HG11 VAL A 20 15.002 -8.359 6.333 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.355 -7.712 7.291 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.133 -6.607 6.618 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.901 -7.944 3.870 1.00 0.00 H new ATOM 0 HG22 VAL A 20 15.032 -6.194 4.166 1.00 0.00 H new ATOM 0 HG23 VAL A 20 16.183 -7.000 3.075 1.00 0.00 H new ATOM 258 N ARG A 21 18.758 -5.362 3.437 1.00 0.00 N ATOM 259 CA ARG A 21 19.815 -5.374 2.434 1.00 0.00 C ATOM 260 C ARG A 21 21.120 -4.850 3.026 1.00 0.00 C ATOM 261 O ARG A 21 21.978 -5.662 3.332 1.00 0.00 O ATOM 262 CB ARG A 21 19.413 -4.510 1.236 1.00 0.00 C ATOM 263 CG ARG A 21 20.500 -4.592 0.164 1.00 0.00 C ATOM 264 CD ARG A 21 20.122 -3.699 -1.018 1.00 0.00 C ATOM 265 NE ARG A 21 18.961 -4.242 -1.710 1.00 0.00 N ATOM 266 CZ ARG A 21 18.451 -3.634 -2.776 1.00 0.00 C ATOM 267 NH1 ARG A 21 18.992 -2.532 -3.219 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 17.412 -4.139 -3.382 1.00 0.00 N ATOM 269 OXT ARG A 21 21.242 -3.644 3.166 1.00 0.00 O ATOM 0 H ARG A 21 18.136 -4.555 3.389 1.00 0.00 H new ATOM 0 HA ARG A 21 19.964 -6.402 2.104 1.00 0.00 H new ATOM 0 HB2 ARG A 21 18.460 -4.851 0.831 1.00 0.00 H new ATOM 0 HB3 ARG A 21 19.274 -3.476 1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 21 21.458 -4.278 0.578 1.00 0.00 H new ATOM 0 HG3 ARG A 21 20.619 -5.623 -0.169 1.00 0.00 H new ATOM 0 HD2 ARG A 21 19.905 -2.690 -0.666 1.00 0.00 H new ATOM 0 HD3 ARG A 21 20.962 -3.622 -1.708 1.00 0.00 H new ATOM 0 HE ARG A 21 18.532 -5.103 -1.371 1.00 0.00 H new ATOM 0 HH11 ARG A 21 19.806 -2.138 -2.747 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.601 -2.065 -4.037 1.00 0.00 H new ATOM 0 HH21 ARG A 21 16.990 -5.001 -3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 21 17.022 -3.671 -4.200 1.00 0.00 H new