USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 10 THR OG1 : rot 91:sc= 0.03 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0522 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -15.525 2.006 14.107 1.00 52.20 N ATOM 87 CA TRP A 9 -15.989 0.737 13.558 1.00 21.10 C ATOM 88 C TRP A 9 -16.359 0.883 12.086 1.00 1.12 C ATOM 89 O TRP A 9 -15.915 0.103 11.243 1.00 43.10 O ATOM 90 CB TRP A 9 -17.192 0.224 14.351 1.00 54.13 C ATOM 91 CG TRP A 9 -16.812 -0.490 15.612 1.00 30.22 C ATOM 92 CD1 TRP A 9 -16.986 -0.044 16.891 1.00 12.11 C ATOM 93 CD2 TRP A 9 -16.192 -1.776 15.715 1.00 64.40 C ATOM 94 NE1 TRP A 9 -16.511 -0.975 17.783 1.00 73.32 N ATOM 95 CE2 TRP A 9 -16.020 -2.048 17.087 1.00 44.45 C ATOM 96 CE3 TRP A 9 -15.767 -2.726 14.782 1.00 24.33 C ATOM 97 CZ2 TRP A 9 -15.440 -3.228 17.545 1.00 50.33 C ATOM 98 CZ3 TRP A 9 -15.191 -3.897 15.239 1.00 53.14 C ATOM 99 CH2 TRP A 9 -15.033 -4.140 16.610 1.00 41.05 C ATOM 0 HA TRP A 9 -15.176 0.016 13.639 1.00 21.10 H new ATOM 0 HB2 TRP A 9 -17.840 1.065 14.599 1.00 54.13 H new ATOM 0 HB3 TRP A 9 -17.772 -0.450 13.721 1.00 54.13 H new ATOM 0 HD1 TRP A 9 -17.432 0.902 17.162 1.00 12.11 H new ATOM 0 HE1 TRP A 9 -16.522 -0.882 18.799 1.00 73.32 H new ATOM 0 HE3 TRP A 9 -15.886 -2.549 13.723 1.00 24.33 H new ATOM 0 HZ2 TRP A 9 -15.316 -3.417 18.601 1.00 50.33 H new ATOM 0 HZ3 TRP A 9 -14.857 -4.637 14.527 1.00 53.14 H new ATOM 0 HH2 TRP A 9 -14.581 -5.065 16.935 1.00 41.05 H new ATOM 110 N THR A 10 -17.175 1.888 11.782 1.00 31.43 N ATOM 111 CA THR A 10 -17.605 2.135 10.412 1.00 13.10 C ATOM 112 C THR A 10 -16.413 2.198 9.464 1.00 20.03 C ATOM 113 O THR A 10 -16.351 1.463 8.478 1.00 11.02 O ATOM 114 CB THR A 10 -18.404 3.448 10.302 1.00 24.23 C ATOM 115 OG1 THR A 10 -19.215 3.627 11.469 1.00 45.12 O ATOM 116 CG2 THR A 10 -19.284 3.443 9.062 1.00 54.51 C ATOM 0 H THR A 10 -17.551 2.544 12.467 1.00 31.43 H new ATOM 0 HA THR A 10 -18.248 1.302 10.128 1.00 13.10 H new ATOM 0 HB THR A 10 -17.696 4.273 10.222 1.00 24.23 H new ATOM 0 HG1 THR A 10 -18.714 4.135 12.141 1.00 45.12 H new ATOM 0 HG21 THR A 10 -19.838 4.380 9.006 1.00 54.51 H new ATOM 0 HG22 THR A 10 -18.661 3.336 8.174 1.00 54.51 H new ATOM 0 HG23 THR A 10 -19.984 2.610 9.116 1.00 54.51 H new ATOM 124 N CYS A 11 -15.467 3.080 9.769 1.00 23.41 N ATOM 125 CA CYS A 11 -14.275 3.239 8.945 1.00 61.24 C ATOM 126 C CYS A 11 -13.559 1.904 8.761 1.00 45.03 C ATOM 127 O CYS A 11 -13.030 1.614 7.687 1.00 52.52 O ATOM 128 CB CYS A 11 -13.324 4.257 9.577 1.00 53.43 C ATOM 129 SG CYS A 11 -13.971 5.960 9.605 1.00 13.15 S ATOM 0 H CYS A 11 -15.503 3.696 10.581 1.00 23.41 H new ATOM 0 HA CYS A 11 -14.587 3.602 7.966 1.00 61.24 H new ATOM 0 HB2 CYS A 11 -13.103 3.947 10.598 1.00 53.43 H new ATOM 0 HB3 CYS A 11 -12.381 4.247 9.030 1.00 53.43 H new ATOM 0 HG CYS A 11 -13.098 6.747 10.160 1.00 13.15 H new ATOM 134 N ILE A 12 -13.546 1.096 9.815 1.00 25.32 N ATOM 135 CA ILE A 12 -12.896 -0.208 9.770 1.00 62.35 C ATOM 136 C ILE A 12 -13.560 -1.118 8.742 1.00 51.24 C ATOM 137 O ILE A 12 -12.985 -1.397 7.684 1.00 55.00 O ATOM 138 CB ILE A 12 -12.925 -0.900 11.145 1.00 24.12 C ATOM 139 CG1 ILE A 12 -11.787 -0.380 12.026 1.00 1.41 C ATOM 140 CG2 ILE A 12 -12.827 -2.409 10.981 1.00 22.42 C ATOM 141 CD1 ILE A 12 -12.018 -0.600 13.505 1.00 53.44 C ATOM 0 H ILE A 12 -13.978 1.321 10.711 1.00 25.32 H new ATOM 0 HA ILE A 12 -11.859 -0.033 9.482 1.00 62.35 H new ATOM 0 HB ILE A 12 -13.872 -0.668 11.632 1.00 24.12 H new ATOM 0 HG12 ILE A 12 -10.859 -0.872 11.734 1.00 1.41 H new ATOM 0 HG13 ILE A 12 -11.654 0.686 11.842 1.00 1.41 H new ATOM 0 HG21 ILE A 12 -12.849 -2.884 11.962 1.00 22.42 H new ATOM 0 HG22 ILE A 12 -13.668 -2.766 10.386 1.00 22.42 H new ATOM 0 HG23 ILE A 12 -11.894 -2.660 10.477 1.00 22.42 H new ATOM 0 HD11 ILE A 12 -11.171 -0.207 14.068 1.00 53.44 H new ATOM 0 HD12 ILE A 12 -12.928 -0.085 13.812 1.00 53.44 H new ATOM 0 HD13 ILE A 12 -12.121 -1.667 13.702 1.00 53.44 H new ATOM 164 N ALA A 14 -15.763 -0.774 6.467 1.00 64.40 N ATOM 165 CA ALA A 14 -15.917 -0.291 5.100 1.00 21.24 C ATOM 166 C ALA A 14 -14.615 -0.431 4.319 1.00 50.44 C ATOM 167 O ALA A 14 -14.613 -0.873 3.171 1.00 72.41 O ATOM 168 CB ALA A 14 -16.381 1.158 5.102 1.00 31.22 C ATOM 0 HA ALA A 14 -16.673 -0.902 4.607 1.00 21.24 H new ATOM 0 HB1 ALA A 14 -16.492 1.506 4.075 1.00 31.22 H new ATOM 0 HB2 ALA A 14 -17.339 1.232 5.616 1.00 31.22 H new ATOM 0 HB3 ALA A 14 -15.645 1.775 5.617 1.00 31.22 H new ATOM 174 N GLY A 15 -13.508 -0.049 4.948 1.00 1.43 N ATOM 175 CA GLY A 15 -12.215 -0.138 4.296 1.00 61.24 C ATOM 176 C GLY A 15 -11.751 -1.571 4.123 1.00 43.23 C ATOM 177 O GLY A 15 -11.320 -1.965 3.039 1.00 60.11 O ATOM 0 H GLY A 15 -13.484 0.321 5.898 1.00 1.43 H new ATOM 0 HA2 GLY A 15 -12.270 0.343 3.320 1.00 61.24 H new ATOM 0 HA3 GLY A 15 -11.478 0.411 4.881 1.00 61.24 H new ATOM 181 N VAL A 16 -11.837 -2.353 5.194 1.00 5.54 N ATOM 182 CA VAL A 16 -11.421 -3.750 5.157 1.00 53.32 C ATOM 183 C VAL A 16 -12.037 -4.474 3.965 1.00 43.02 C ATOM 184 O VAL A 16 -11.342 -5.192 3.238 1.00 60.11 O ATOM 185 CB VAL A 16 -11.815 -4.487 6.451 1.00 63.14 C ATOM 186 CG1 VAL A 16 -11.592 -5.984 6.301 1.00 64.31 C ATOM 187 CG2 VAL A 16 -11.033 -3.939 7.635 1.00 44.14 C ATOM 0 H VAL A 16 -12.191 -2.043 6.099 1.00 5.54 H new ATOM 0 HA VAL A 16 -10.335 -3.755 5.061 1.00 53.32 H new ATOM 0 HB VAL A 16 -12.876 -4.319 6.637 1.00 63.14 H new ATOM 0 HG11 VAL A 16 -11.876 -6.488 7.225 1.00 64.31 H new ATOM 0 HG12 VAL A 16 -12.201 -6.362 5.479 1.00 64.31 H new ATOM 0 HG13 VAL A 16 -10.540 -6.176 6.091 1.00 64.31 H new ATOM 0 HG21 VAL A 16 -11.324 -4.471 8.541 1.00 44.14 H new ATOM 0 HG22 VAL A 16 -9.966 -4.076 7.461 1.00 44.14 H new ATOM 0 HG23 VAL A 16 -11.248 -2.877 7.753 1.00 44.14 H new ATOM 233 N ALA A 20 -9.698 -6.666 1.031 1.00 71.12 N ATOM 234 CA ALA A 20 -9.867 -8.111 0.932 1.00 11.52 C ATOM 235 C ALA A 20 -10.495 -8.500 -0.402 1.00 13.14 C ATOM 236 O ALA A 20 -10.678 -9.682 -0.691 1.00 63.40 O ATOM 237 CB ALA A 20 -10.715 -8.623 2.087 1.00 52.21 C ATOM 0 HA ALA A 20 -8.881 -8.572 0.987 1.00 11.52 H new ATOM 0 HB1 ALA A 20 -10.833 -9.703 2.001 1.00 52.21 H new ATOM 0 HB2 ALA A 20 -10.225 -8.386 3.031 1.00 52.21 H new ATOM 0 HB3 ALA A 20 -11.695 -8.147 2.058 1.00 52.21 H new ATOM 243 N SER A 21 -10.825 -7.498 -1.210 1.00 52.21 N ATOM 244 CA SER A 21 -11.438 -7.736 -2.512 1.00 4.21 C ATOM 245 C SER A 21 -10.373 -8.001 -3.573 1.00 35.35 C ATOM 246 O SER A 21 -10.472 -8.958 -4.342 1.00 31.11 O ATOM 247 CB SER A 21 -12.295 -6.537 -2.922 1.00 72.25 C ATOM 248 OG SER A 21 -13.080 -6.076 -1.837 1.00 11.14 O ATOM 0 H SER A 21 -10.678 -6.514 -0.986 1.00 52.21 H new ATOM 0 HA SER A 21 -12.074 -8.618 -2.432 1.00 4.21 H new ATOM 0 HB2 SER A 21 -11.652 -5.732 -3.278 1.00 72.25 H new ATOM 0 HB3 SER A 21 -12.944 -6.817 -3.752 1.00 72.25 H new ATOM 0 HG SER A 21 -13.617 -5.308 -2.125 1.00 11.14 H new ATOM 254 N LEU A 22 -9.356 -7.148 -3.607 1.00 53.44 N ATOM 255 CA LEU A 22 -8.272 -7.288 -4.573 1.00 71.32 C ATOM 256 C LEU A 22 -6.927 -7.419 -3.866 1.00 43.34 C ATOM 257 O LEU A 22 -6.143 -8.322 -4.162 1.00 11.45 O ATOM 258 CB LEU A 22 -8.249 -6.088 -5.522 1.00 24.53 C ATOM 259 CG LEU A 22 -9.612 -5.549 -5.955 1.00 11.41 C ATOM 260 CD1 LEU A 22 -9.454 -4.546 -7.087 1.00 61.15 C ATOM 261 CD2 LEU A 22 -10.529 -6.689 -6.374 1.00 3.13 C ATOM 0 H LEU A 22 -9.259 -6.352 -2.977 1.00 53.44 H new ATOM 0 HA LEU A 22 -8.448 -8.196 -5.151 1.00 71.32 H new ATOM 0 HB2 LEU A 22 -7.697 -5.280 -5.041 1.00 24.53 H new ATOM 0 HB3 LEU A 22 -7.691 -6.367 -6.415 1.00 24.53 H new ATOM 0 HG LEU A 22 -10.066 -5.039 -5.105 1.00 11.41 H new ATOM 0 HD11 LEU A 22 -10.435 -4.173 -7.382 1.00 61.15 H new ATOM 0 HD12 LEU A 22 -8.835 -3.714 -6.752 1.00 61.15 H new ATOM 0 HD13 LEU A 22 -8.979 -5.031 -7.939 1.00 61.15 H new ATOM 0 HD21 LEU A 22 -11.495 -6.286 -6.679 1.00 3.13 H new ATOM 0 HD22 LEU A 22 -10.081 -7.228 -7.209 1.00 3.13 H new ATOM 0 HD23 LEU A 22 -10.669 -7.371 -5.535 1.00 3.13 H new ATOM 273 N CYS A 23 -6.666 -6.512 -2.930 1.00 62.53 N ATOM 274 CA CYS A 23 -5.416 -6.526 -2.179 1.00 74.11 C ATOM 275 C CYS A 23 -4.821 -7.930 -2.140 1.00 23.52 C ATOM 276 O CYS A 23 -5.466 -8.895 -1.728 1.00 55.53 O ATOM 277 CB CYS A 23 -5.648 -6.018 -0.755 1.00 21.44 C ATOM 278 SG CYS A 23 -6.310 -4.324 -0.668 1.00 0.53 S ATOM 0 H CYS A 23 -7.304 -5.758 -2.674 1.00 62.53 H new ATOM 0 HA CYS A 23 -4.710 -5.866 -2.683 1.00 74.11 H new ATOM 0 HB2 CYS A 23 -6.338 -6.693 -0.248 1.00 21.44 H new ATOM 0 HB3 CYS A 23 -4.705 -6.057 -0.209 1.00 21.44 H new ATOM 0 HG CYS A 23 -6.474 -3.986 0.576 1.00 0.53 H new ATOM 283 N PRO A 24 -3.559 -8.050 -2.578 1.00 24.21 N ATOM 284 CA PRO A 24 -2.847 -9.332 -2.602 1.00 52.32 C ATOM 285 C PRO A 24 -2.974 -10.090 -1.285 1.00 61.24 C ATOM 286 O PRO A 24 -2.806 -9.514 -0.210 1.00 5.12 O ATOM 287 CB PRO A 24 -1.392 -8.925 -2.847 1.00 70.12 C ATOM 288 CG PRO A 24 -1.478 -7.618 -3.557 1.00 73.22 C ATOM 289 CD PRO A 24 -2.729 -6.944 -3.083 1.00 4.53 C ATOM 0 HA PRO A 24 -3.248 -10.007 -3.358 1.00 52.32 H new ATOM 0 HB2 PRO A 24 -0.844 -8.831 -1.909 1.00 70.12 H new ATOM 0 HB3 PRO A 24 -0.869 -9.668 -3.448 1.00 70.12 H new ATOM 0 HG2 PRO A 24 -0.604 -7.004 -3.342 1.00 73.22 H new ATOM 0 HG3 PRO A 24 -1.505 -7.767 -4.636 1.00 73.22 H new ATOM 0 HD2 PRO A 24 -2.518 -6.214 -2.301 1.00 4.53 H new ATOM 0 HD3 PRO A 24 -3.226 -6.409 -3.893 1.00 4.53 H new