USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 156:sc= -0.105 (180deg=-0.742) USER MOD Single : A 12 CYS SG : rot -12:sc= -3.05! USER MOD Single : A 19 CYS SG : rot 180:sc= -0.118 USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.251 4.808 5.269 1.00 0.00 N ATOM 39 CA ILE A 5 15.403 4.988 6.148 1.00 0.00 C ATOM 40 C ILE A 5 16.061 3.645 6.457 1.00 0.00 C ATOM 41 O ILE A 5 17.236 3.434 6.152 1.00 0.00 O ATOM 42 CB ILE A 5 14.972 5.653 7.462 1.00 0.00 C ATOM 43 CG1 ILE A 5 13.562 6.238 7.317 1.00 0.00 C ATOM 44 CG2 ILE A 5 15.951 6.773 7.815 1.00 0.00 C ATOM 45 CD1 ILE A 5 13.008 6.597 8.697 1.00 0.00 C ATOM 0 HA ILE A 5 16.121 5.628 5.635 1.00 0.00 H new ATOM 0 HB ILE A 5 14.970 4.904 8.254 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.589 7.125 6.684 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.907 5.517 6.828 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.643 7.244 8.748 1.00 0.00 H new ATOM 0 HG22 ILE A 5 16.952 6.358 7.931 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.956 7.516 7.018 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.006 7.012 8.590 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.965 5.701 9.316 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.658 7.334 9.169 1.00 0.00 H new ATOM 57 N PRO A 6 15.326 2.742 7.048 1.00 0.00 N ATOM 58 CA PRO A 6 15.835 1.383 7.405 1.00 0.00 C ATOM 59 C PRO A 6 16.456 0.669 6.208 1.00 0.00 C ATOM 60 O PRO A 6 17.112 -0.361 6.361 1.00 0.00 O ATOM 61 CB PRO A 6 14.589 0.635 7.910 1.00 0.00 C ATOM 62 CG PRO A 6 13.421 1.467 7.493 1.00 0.00 C ATOM 63 CD PRO A 6 13.925 2.905 7.445 1.00 0.00 C ATOM 0 HA PRO A 6 16.630 1.431 8.149 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.531 -0.365 7.479 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.617 0.514 8.993 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.046 1.152 6.519 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.598 1.366 8.200 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.368 3.506 6.726 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.833 3.399 8.412 1.00 0.00 H new ATOM 80 N LEU A 8 14.801 1.568 2.828 1.00 0.00 N ATOM 81 CA LEU A 8 13.867 1.867 1.752 1.00 0.00 C ATOM 82 C LEU A 8 14.496 2.835 0.752 1.00 0.00 C ATOM 83 O LEU A 8 14.239 2.756 -0.449 1.00 0.00 O ATOM 84 CB LEU A 8 12.595 2.482 2.338 1.00 0.00 C ATOM 85 CG LEU A 8 12.176 1.727 3.612 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.661 1.829 3.797 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.579 0.250 3.514 1.00 0.00 C ATOM 0 HA LEU A 8 13.620 0.942 1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.764 3.534 2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.791 2.443 1.603 1.00 0.00 H new ATOM 0 HG LEU A 8 12.681 2.177 4.467 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.368 1.293 4.700 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.375 2.877 3.888 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.159 1.389 2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.276 -0.271 4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.088 -0.205 2.654 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.660 0.175 3.396 1.00 0.00 H new ATOM 99 N MET A 9 15.306 3.760 1.262 1.00 0.00 N ATOM 100 CA MET A 9 15.954 4.756 0.411 1.00 0.00 C ATOM 101 C MET A 9 16.868 4.072 -0.593 1.00 0.00 C ATOM 102 O MET A 9 16.903 4.433 -1.769 1.00 0.00 O ATOM 103 CB MET A 9 16.788 5.695 1.276 1.00 0.00 C ATOM 104 CG MET A 9 15.935 6.165 2.446 1.00 0.00 C ATOM 105 SD MET A 9 16.916 7.235 3.528 1.00 0.00 S ATOM 106 CE MET A 9 17.008 8.667 2.426 1.00 0.00 C ATOM 0 H MET A 9 15.529 3.841 2.254 1.00 0.00 H new ATOM 0 HA MET A 9 15.187 5.318 -0.122 1.00 0.00 H new ATOM 0 HB2 MET A 9 17.679 5.183 1.639 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.128 6.548 0.689 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.063 6.705 2.078 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.565 5.306 3.006 1.00 0.00 H new ATOM 0 HE1 MET A 9 17.182 9.568 3.014 1.00 0.00 H new ATOM 0 HE2 MET A 9 17.827 8.531 1.720 1.00 0.00 H new ATOM 0 HE3 MET A 9 16.070 8.766 1.879 1.00 0.00 H new ATOM 128 N GLY A 11 20.092 1.562 0.679 1.00 0.00 N ATOM 129 CA GLY A 11 21.403 1.464 1.318 1.00 0.00 C ATOM 130 C GLY A 11 21.312 0.717 2.646 1.00 0.00 C ATOM 131 O GLY A 11 21.678 1.248 3.694 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.097 0.949 0.654 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.805 2.463 1.486 1.00 0.00 H new ATOM 135 N CYS A 12 20.821 -0.517 2.589 1.00 0.00 N ATOM 136 CA CYS A 12 20.681 -1.333 3.793 1.00 0.00 C ATOM 137 C CYS A 12 20.711 -2.818 3.440 1.00 0.00 C ATOM 138 O CYS A 12 21.636 -3.291 2.779 1.00 0.00 O ATOM 139 CB CYS A 12 19.362 -1.003 4.492 1.00 0.00 C ATOM 140 SG CYS A 12 19.310 0.762 4.870 1.00 0.00 S ATOM 0 H CYS A 12 20.515 -0.973 1.729 1.00 0.00 H new ATOM 0 HA CYS A 12 21.514 -1.112 4.460 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.521 -1.274 3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.267 -1.586 5.408 1.00 0.00 H new ATOM 0 HG CYS A 12 20.492 1.276 4.704 1.00 0.00 H new ATOM 145 N GLY A 13 19.689 -3.549 3.883 1.00 0.00 N ATOM 146 CA GLY A 13 19.607 -4.975 3.605 1.00 0.00 C ATOM 147 C GLY A 13 18.183 -5.373 3.277 1.00 0.00 C ATOM 148 O GLY A 13 17.663 -6.367 3.787 1.00 0.00 O ATOM 0 H GLY A 13 18.914 -3.177 4.432 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.262 -5.227 2.771 1.00 0.00 H new ATOM 0 HA3 GLY A 13 19.959 -5.540 4.468 1.00 0.00 H new ATOM 152 N TRP A 14 17.569 -4.592 2.407 1.00 0.00 N ATOM 153 CA TRP A 14 16.210 -4.855 1.985 1.00 0.00 C ATOM 154 C TRP A 14 16.159 -6.120 1.155 1.00 0.00 C ATOM 155 O TRP A 14 17.183 -6.609 0.677 1.00 0.00 O ATOM 156 CB TRP A 14 15.689 -3.677 1.165 1.00 0.00 C ATOM 157 CG TRP A 14 14.445 -3.160 1.799 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.214 -3.150 3.128 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.267 -2.578 1.170 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.960 -2.614 3.358 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.338 -2.244 2.181 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.916 -2.315 -0.167 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.103 -1.667 1.877 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.676 -1.734 -0.477 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.773 -1.412 0.543 1.00 0.00 C ATOM 0 H TRP A 14 17.993 -3.769 1.979 1.00 0.00 H new ATOM 0 HA TRP A 14 15.583 -4.986 2.867 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.442 -2.890 1.115 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.488 -3.991 0.141 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.896 -3.503 3.887 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.545 -2.505 4.283 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.606 -2.562 -0.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.409 -1.420 2.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.418 -1.535 -1.507 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.820 -0.966 0.299 1.00 0.00 H new ATOM 176 N LEU A 15 14.960 -6.639 0.984 1.00 0.00 N ATOM 177 CA LEU A 15 14.762 -7.848 0.207 1.00 0.00 C ATOM 178 C LEU A 15 15.175 -7.630 -1.249 1.00 0.00 C ATOM 179 O LEU A 15 14.956 -8.493 -2.099 1.00 0.00 O ATOM 180 CB LEU A 15 13.290 -8.254 0.282 1.00 0.00 C ATOM 181 CG LEU A 15 12.513 -7.581 -0.852 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.009 -7.732 -0.602 1.00 0.00 C ATOM 183 CD2 LEU A 15 12.879 -6.093 -0.904 1.00 0.00 C ATOM 0 H LEU A 15 14.105 -6.242 1.373 1.00 0.00 H new ATOM 0 HA LEU A 15 15.384 -8.643 0.618 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.197 -9.337 0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.871 -7.964 1.246 1.00 0.00 H new ATOM 0 HG LEU A 15 12.770 -8.052 -1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.456 -7.253 -1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.751 -8.790 -0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.749 -7.261 0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.327 -5.611 -1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.621 -5.622 0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.949 -5.988 -1.083 1.00 0.00 H new ATOM 206 N GLY A 17 17.987 -7.246 -4.003 1.00 0.00 N ATOM 207 CA GLY A 17 19.381 -7.572 -4.265 1.00 0.00 C ATOM 208 C GLY A 17 20.208 -6.297 -4.360 1.00 0.00 C ATOM 209 O GLY A 17 20.233 -5.635 -5.397 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.769 -8.208 -3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.462 -8.137 -5.193 1.00 0.00 H new ATOM 213 N LEU A 18 20.876 -5.953 -3.263 1.00 0.00 N ATOM 214 CA LEU A 18 21.694 -4.747 -3.224 1.00 0.00 C ATOM 215 C LEU A 18 20.796 -3.509 -3.264 1.00 0.00 C ATOM 216 O LEU A 18 21.164 -2.474 -3.817 1.00 0.00 O ATOM 217 CB LEU A 18 22.660 -4.733 -4.416 1.00 0.00 C ATOM 218 CG LEU A 18 23.639 -3.564 -4.276 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.424 -3.716 -2.973 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.615 -3.571 -5.457 1.00 0.00 C ATOM 0 H LEU A 18 20.867 -6.489 -2.395 1.00 0.00 H new ATOM 0 HA LEU A 18 22.272 -4.737 -2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 18 23.208 -5.674 -4.463 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.101 -4.642 -5.348 1.00 0.00 H new ATOM 0 HG LEU A 18 23.086 -2.625 -4.265 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.122 -2.885 -2.870 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.733 -3.716 -2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.977 -4.655 -2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.312 -2.739 -5.358 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.169 -4.510 -5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.059 -3.469 -6.389 1.00 0.00 H new ATOM 232 N CYS A 19 19.610 -3.629 -2.673 1.00 0.00 N ATOM 233 CA CYS A 19 18.661 -2.521 -2.645 1.00 0.00 C ATOM 234 C CYS A 19 18.145 -2.225 -4.047 1.00 0.00 C ATOM 235 O CYS A 19 18.897 -2.272 -5.021 1.00 0.00 O ATOM 236 CB CYS A 19 19.331 -1.275 -2.069 1.00 0.00 C ATOM 237 SG CYS A 19 18.510 0.209 -2.707 1.00 0.00 S ATOM 0 H CYS A 19 19.285 -4.478 -2.210 1.00 0.00 H new ATOM 0 HA CYS A 19 17.819 -2.803 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.278 -1.292 -0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.388 -1.262 -2.337 1.00 0.00 H new ATOM 0 HG CYS A 19 19.081 1.267 -2.213 1.00 0.00 H new ATOM 242 N VAL A 20 16.857 -1.927 -4.142 1.00 0.00 N ATOM 243 CA VAL A 20 16.243 -1.631 -5.428 1.00 0.00 C ATOM 244 C VAL A 20 16.853 -0.375 -6.043 1.00 0.00 C ATOM 245 O VAL A 20 17.171 -0.348 -7.232 1.00 0.00 O ATOM 246 CB VAL A 20 14.740 -1.434 -5.244 1.00 0.00 C ATOM 247 CG1 VAL A 20 14.097 -1.105 -6.592 1.00 0.00 C ATOM 248 CG2 VAL A 20 14.134 -2.718 -4.677 1.00 0.00 C ATOM 0 H VAL A 20 16.219 -1.884 -3.347 1.00 0.00 H new ATOM 0 HA VAL A 20 16.425 -2.469 -6.101 1.00 0.00 H new ATOM 0 HB VAL A 20 14.557 -0.610 -4.554 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.024 -0.965 -6.459 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.536 -0.190 -6.991 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.272 -1.925 -7.288 1.00 0.00 H new ATOM 0 HG21 VAL A 20 13.060 -2.585 -4.543 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.314 -3.541 -5.368 1.00 0.00 H new ATOM 0 HG23 VAL A 20 14.595 -2.944 -3.715 1.00 0.00 H new