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 -124:sc= -0.062 (180deg=-0.63) USER MOD Single : A 12 CYS SG : rot -118:sc= -9.01! USER MOD Single : A 19 CYS SG : rot 180:sc= -1.62! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 15.705 5.380 5.741 1.00 0.00 N ATOM 39 CA ILE A 5 17.002 5.023 6.304 1.00 0.00 C ATOM 40 C ILE A 5 17.082 3.523 6.572 1.00 0.00 C ATOM 41 O ILE A 5 18.102 2.888 6.303 1.00 0.00 O ATOM 42 CB ILE A 5 17.231 5.787 7.611 1.00 0.00 C ATOM 43 CG1 ILE A 5 16.789 7.241 7.436 1.00 0.00 C ATOM 44 CG2 ILE A 5 18.717 5.747 7.973 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.708 7.575 8.465 1.00 0.00 C ATOM 0 HA ILE A 5 17.773 5.292 5.582 1.00 0.00 H new ATOM 0 HB ILE A 5 16.650 5.323 8.408 1.00 0.00 H new ATOM 0 HG12 ILE A 5 17.642 7.908 7.560 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.406 7.397 6.427 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.880 6.291 8.903 1.00 0.00 H new ATOM 0 HG22 ILE A 5 19.033 4.711 8.098 1.00 0.00 H new ATOM 0 HG23 ILE A 5 19.298 6.210 7.176 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.394 8.611 8.339 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.852 6.916 8.320 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.107 7.436 9.470 1.00 0.00 H new ATOM 57 N PRO A 6 16.028 2.955 7.092 1.00 0.00 N ATOM 58 CA PRO A 6 15.970 1.496 7.404 1.00 0.00 C ATOM 59 C PRO A 6 16.404 0.640 6.216 1.00 0.00 C ATOM 60 O PRO A 6 17.076 -0.375 6.387 1.00 0.00 O ATOM 61 CB PRO A 6 14.495 1.258 7.738 1.00 0.00 C ATOM 62 CG PRO A 6 13.967 2.583 8.181 1.00 0.00 C ATOM 63 CD PRO A 6 14.780 3.645 7.448 1.00 0.00 C ATOM 0 HA PRO A 6 16.645 1.221 8.214 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.950 0.889 6.869 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.386 0.510 8.523 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.907 2.676 7.945 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.065 2.697 9.261 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.258 4.007 6.563 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.970 4.511 8.082 1.00 0.00 H new ATOM 80 N LEU A 8 14.613 1.610 2.761 1.00 0.00 N ATOM 81 CA LEU A 8 13.589 1.876 1.765 1.00 0.00 C ATOM 82 C LEU A 8 14.120 2.851 0.724 1.00 0.00 C ATOM 83 O LEU A 8 13.694 2.835 -0.430 1.00 0.00 O ATOM 84 CB LEU A 8 12.347 2.458 2.441 1.00 0.00 C ATOM 85 CG LEU A 8 12.141 1.784 3.803 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.682 1.942 4.233 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.489 0.293 3.708 1.00 0.00 C ATOM 0 HA LEU A 8 13.320 0.942 1.271 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.461 3.534 2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.471 2.303 1.811 1.00 0.00 H new ATOM 0 HG LEU A 8 12.793 2.256 4.538 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.534 1.463 5.201 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.438 3.002 4.311 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.032 1.474 3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.340 -0.178 4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.844 -0.185 2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.530 0.181 3.406 1.00 0.00 H new ATOM 99 N MET A 9 15.075 3.682 1.132 1.00 0.00 N ATOM 100 CA MET A 9 15.679 4.646 0.220 1.00 0.00 C ATOM 101 C MET A 9 16.701 3.953 -0.674 1.00 0.00 C ATOM 102 O MET A 9 16.814 4.263 -1.860 1.00 0.00 O ATOM 103 CB MET A 9 16.356 5.764 1.008 1.00 0.00 C ATOM 104 CG MET A 9 17.760 5.327 1.420 1.00 0.00 C ATOM 105 SD MET A 9 18.586 6.686 2.286 1.00 0.00 S ATOM 106 CE MET A 9 18.943 7.698 0.828 1.00 0.00 C ATOM 0 H MET A 9 15.445 3.707 2.082 1.00 0.00 H new ATOM 0 HA MET A 9 14.894 5.076 -0.403 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.410 6.668 0.402 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.766 6.007 1.892 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.705 4.451 2.066 1.00 0.00 H new ATOM 0 HG3 MET A 9 18.336 5.039 0.540 1.00 0.00 H new ATOM 0 HE1 MET A 9 20.013 7.899 0.778 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.632 7.165 -0.070 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.399 8.640 0.897 1.00 0.00 H new ATOM 128 N GLY A 11 20.035 1.474 0.808 1.00 0.00 N ATOM 129 CA GLY A 11 21.297 1.452 1.525 1.00 0.00 C ATOM 130 C GLY A 11 21.126 0.865 2.922 1.00 0.00 C ATOM 131 O GLY A 11 21.316 1.556 3.923 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.025 0.864 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.694 2.464 1.599 1.00 0.00 H new ATOM 135 N CYS A 12 20.768 -0.415 2.981 1.00 0.00 N ATOM 136 CA CYS A 12 20.575 -1.087 4.262 1.00 0.00 C ATOM 137 C CYS A 12 20.639 -2.596 4.093 1.00 0.00 C ATOM 138 O CYS A 12 21.315 -3.291 4.852 1.00 0.00 O ATOM 139 CB CYS A 12 19.214 -0.715 4.849 1.00 0.00 C ATOM 140 SG CYS A 12 18.904 1.047 4.598 1.00 0.00 S ATOM 0 H CYS A 12 20.607 -1.003 2.164 1.00 0.00 H new ATOM 0 HA CYS A 12 21.371 -0.766 4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.429 -1.304 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.189 -0.951 5.913 1.00 0.00 H new ATOM 0 HG CYS A 12 18.789 1.636 5.751 1.00 0.00 H new ATOM 145 N GLY A 13 19.910 -3.096 3.102 1.00 0.00 N ATOM 146 CA GLY A 13 19.862 -4.526 2.839 1.00 0.00 C ATOM 147 C GLY A 13 18.426 -5.008 2.709 1.00 0.00 C ATOM 148 O GLY A 13 18.032 -5.989 3.331 1.00 0.00 O ATOM 0 H GLY A 13 19.345 -2.531 2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.409 -4.749 1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.359 -5.065 3.646 1.00 0.00 H new ATOM 152 N TRP A 14 17.653 -4.313 1.882 1.00 0.00 N ATOM 153 CA TRP A 14 16.258 -4.683 1.661 1.00 0.00 C ATOM 154 C TRP A 14 16.160 -6.027 0.962 1.00 0.00 C ATOM 155 O TRP A 14 17.140 -6.521 0.410 1.00 0.00 O ATOM 156 CB TRP A 14 15.562 -3.608 0.821 1.00 0.00 C ATOM 157 CG TRP A 14 14.368 -3.092 1.555 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.230 -3.090 2.898 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.150 -2.501 1.014 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.996 -2.542 3.219 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.297 -2.164 2.089 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.707 -2.229 -0.293 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.049 -1.577 1.875 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.456 -1.638 -0.512 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.629 -1.315 0.568 1.00 0.00 C ATOM 0 H TRP A 14 17.965 -3.496 1.357 1.00 0.00 H new ATOM 0 HA TRP A 14 15.765 -4.762 2.630 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.253 -2.792 0.612 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.259 -4.023 -0.140 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.960 -3.455 3.606 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.648 -2.432 4.172 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.336 -2.478 -1.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.414 -1.327 2.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.129 -1.431 -1.520 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.664 -0.862 0.392 1.00 0.00 H new ATOM 176 N LEU A 15 14.967 -6.608 0.985 1.00 0.00 N ATOM 177 CA LEU A 15 14.747 -7.896 0.345 1.00 0.00 C ATOM 178 C LEU A 15 15.386 -7.918 -1.040 1.00 0.00 C ATOM 179 O LEU A 15 15.509 -8.978 -1.660 1.00 0.00 O ATOM 180 CB LEU A 15 13.248 -8.161 0.220 1.00 0.00 C ATOM 181 CG LEU A 15 12.678 -7.360 -0.954 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.159 -7.540 -1.012 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.005 -5.878 -0.759 1.00 0.00 C ATOM 0 H LEU A 15 14.143 -6.210 1.437 1.00 0.00 H new ATOM 0 HA LEU A 15 15.205 -8.673 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.069 -9.225 0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.741 -7.881 1.144 1.00 0.00 H new ATOM 0 HG LEU A 15 13.120 -7.716 -1.885 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.757 -6.969 -1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.923 -8.596 -1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.715 -7.184 -0.082 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.601 -5.304 -1.593 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.561 -5.527 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.086 -5.746 -0.718 1.00 0.00 H new ATOM 206 N GLY A 17 18.330 -7.483 -3.954 1.00 0.00 N ATOM 207 CA GLY A 17 19.668 -8.053 -4.067 1.00 0.00 C ATOM 208 C GLY A 17 20.700 -7.146 -3.408 1.00 0.00 C ATOM 209 O GLY A 17 21.582 -7.615 -2.688 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.690 -9.037 -3.598 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.920 -8.195 -5.118 1.00 0.00 H new ATOM 213 N LEU A 18 20.583 -5.845 -3.653 1.00 0.00 N ATOM 214 CA LEU A 18 21.510 -4.881 -3.070 1.00 0.00 C ATOM 215 C LEU A 18 20.749 -3.767 -2.359 1.00 0.00 C ATOM 216 O LEU A 18 21.299 -3.080 -1.498 1.00 0.00 O ATOM 217 CB LEU A 18 22.396 -4.282 -4.163 1.00 0.00 C ATOM 218 CG LEU A 18 23.403 -3.318 -3.533 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.634 -3.204 -4.433 1.00 0.00 C ATOM 220 CD2 LEU A 18 22.757 -1.940 -3.376 1.00 0.00 C ATOM 0 H LEU A 18 19.861 -5.436 -4.247 1.00 0.00 H new ATOM 0 HA LEU A 18 22.134 -5.399 -2.342 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.920 -5.075 -4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 18 21.783 -3.757 -4.896 1.00 0.00 H new ATOM 0 HG LEU A 18 23.703 -3.694 -2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.351 -2.517 -3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 18 25.094 -4.186 -4.546 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.336 -2.828 -5.412 1.00 0.00 H new ATOM 0 HD21 LEU A 18 23.473 -1.252 -2.927 1.00 0.00 H new ATOM 0 HD22 LEU A 18 22.457 -1.565 -4.355 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.880 -2.020 -2.734 1.00 0.00 H new ATOM 232 N CYS A 19 19.482 -3.595 -2.723 1.00 0.00 N ATOM 233 CA CYS A 19 18.651 -2.561 -2.116 1.00 0.00 C ATOM 234 C CYS A 19 17.476 -2.218 -3.027 1.00 0.00 C ATOM 235 O CYS A 19 16.314 -2.371 -2.646 1.00 0.00 O ATOM 236 CB CYS A 19 19.488 -1.302 -1.848 1.00 0.00 C ATOM 237 SG CYS A 19 18.666 0.159 -2.542 1.00 0.00 S ATOM 0 H CYS A 19 19.010 -4.156 -3.432 1.00 0.00 H new ATOM 0 HA CYS A 19 18.262 -2.940 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.630 -1.173 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.478 -1.415 -2.289 1.00 0.00 H new ATOM 0 HG CYS A 19 19.386 1.215 -2.305 1.00 0.00 H new ATOM 242 N VAL A 20 17.790 -1.744 -4.228 1.00 0.00 N ATOM 243 CA VAL A 20 16.758 -1.369 -5.187 1.00 0.00 C ATOM 244 C VAL A 20 16.040 -0.096 -4.736 1.00 0.00 C ATOM 245 O VAL A 20 16.631 0.984 -4.716 1.00 0.00 O ATOM 246 CB VAL A 20 15.746 -2.504 -5.324 1.00 0.00 C ATOM 247 CG1 VAL A 20 14.802 -2.211 -6.491 1.00 0.00 C ATOM 248 CG2 VAL A 20 16.486 -3.815 -5.579 1.00 0.00 C ATOM 0 H VAL A 20 18.746 -1.611 -4.559 1.00 0.00 H new ATOM 0 HA VAL A 20 17.232 -1.181 -6.150 1.00 0.00 H new ATOM 0 HB VAL A 20 15.166 -2.588 -4.405 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.080 -3.022 -6.588 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.274 -1.276 -6.306 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.378 -2.126 -7.412 1.00 0.00 H new ATOM 0 HG21 VAL A 20 15.765 -4.627 -5.677 1.00 0.00 H new ATOM 0 HG22 VAL A 20 17.067 -3.732 -6.498 1.00 0.00 H new ATOM 0 HG23 VAL A 20 17.155 -4.023 -4.744 1.00 0.00 H new