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 -141:sc= 0 (180deg=-0.0407) USER MOD Single : A 12 CYS SG : rot -6:sc= -0.68! USER MOD Single : A 19 CYS SG : rot 180:sc= -1.72! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.416 5.427 5.788 1.00 0.00 N ATOM 39 CA ILE A 5 15.766 5.282 6.322 1.00 0.00 C ATOM 40 C ILE A 5 16.083 3.814 6.586 1.00 0.00 C ATOM 41 O ILE A 5 17.184 3.343 6.296 1.00 0.00 O ATOM 42 CB ILE A 5 15.901 6.077 7.622 1.00 0.00 C ATOM 43 CG1 ILE A 5 15.342 7.487 7.417 1.00 0.00 C ATOM 44 CG2 ILE A 5 17.375 6.166 8.016 1.00 0.00 C ATOM 45 CD1 ILE A 5 13.913 7.553 7.960 1.00 0.00 C ATOM 0 HA ILE A 5 16.471 5.667 5.586 1.00 0.00 H new ATOM 0 HB ILE A 5 15.344 5.576 8.413 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.970 8.217 7.928 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.352 7.743 6.358 1.00 0.00 H new ATOM 0 HG21 ILE A 5 17.470 6.733 8.942 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.774 5.162 8.162 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.933 6.667 7.225 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.514 8.557 7.814 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.289 6.834 7.429 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.917 7.315 9.024 1.00 0.00 H new ATOM 57 N PRO A 6 15.140 3.091 7.126 1.00 0.00 N ATOM 58 CA PRO A 6 15.317 1.648 7.457 1.00 0.00 C ATOM 59 C PRO A 6 16.007 0.880 6.332 1.00 0.00 C ATOM 60 O PRO A 6 16.516 -0.221 6.539 1.00 0.00 O ATOM 61 CB PRO A 6 13.887 1.145 7.663 1.00 0.00 C ATOM 62 CG PRO A 6 13.101 2.343 8.088 1.00 0.00 C ATOM 63 CD PRO A 6 13.798 3.576 7.480 1.00 0.00 C ATOM 0 HA PRO A 6 15.954 1.504 8.330 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.485 0.717 6.745 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.851 0.363 8.421 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.070 2.272 7.740 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.066 2.416 9.175 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.264 3.945 6.604 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.847 4.399 8.193 1.00 0.00 H new ATOM 80 N LEU A 8 14.727 1.728 2.829 1.00 0.00 N ATOM 81 CA LEU A 8 13.878 1.984 1.672 1.00 0.00 C ATOM 82 C LEU A 8 14.563 2.945 0.706 1.00 0.00 C ATOM 83 O LEU A 8 14.432 2.816 -0.512 1.00 0.00 O ATOM 84 CB LEU A 8 12.543 2.577 2.124 1.00 0.00 C ATOM 85 CG LEU A 8 12.051 1.840 3.370 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.530 1.966 3.473 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.434 0.362 3.270 1.00 0.00 C ATOM 0 HA LEU A 8 13.700 1.038 1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.660 3.639 2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.807 2.493 1.325 1.00 0.00 H new ATOM 0 HG LEU A 8 12.511 2.278 4.256 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.181 1.440 4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.256 3.019 3.543 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.068 1.529 2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.084 -0.165 4.157 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.973 -0.074 2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.518 0.271 3.198 1.00 0.00 H new ATOM 99 N MET A 9 15.293 3.909 1.256 1.00 0.00 N ATOM 100 CA MET A 9 16.001 4.883 0.433 1.00 0.00 C ATOM 101 C MET A 9 17.006 4.183 -0.478 1.00 0.00 C ATOM 102 O MET A 9 17.137 4.528 -1.653 1.00 0.00 O ATOM 103 CB MET A 9 16.731 5.888 1.325 1.00 0.00 C ATOM 104 CG MET A 9 16.006 6.004 2.665 1.00 0.00 C ATOM 105 SD MET A 9 16.700 7.382 3.611 1.00 0.00 S ATOM 106 CE MET A 9 15.703 8.694 2.862 1.00 0.00 C ATOM 0 H MET A 9 15.410 4.037 2.261 1.00 0.00 H new ATOM 0 HA MET A 9 15.272 5.409 -0.184 1.00 0.00 H new ATOM 0 HB2 MET A 9 17.761 5.568 1.484 1.00 0.00 H new ATOM 0 HB3 MET A 9 16.771 6.861 0.836 1.00 0.00 H new ATOM 0 HG2 MET A 9 14.940 6.162 2.501 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.108 5.076 3.227 1.00 0.00 H new ATOM 0 HE1 MET A 9 16.319 9.582 2.719 1.00 0.00 H new ATOM 0 HE2 MET A 9 15.323 8.357 1.898 1.00 0.00 H new ATOM 0 HE3 MET A 9 14.866 8.934 3.518 1.00 0.00 H new ATOM 128 N GLY A 11 20.212 1.632 0.995 1.00 0.00 N ATOM 129 CA GLY A 11 21.473 1.562 1.725 1.00 0.00 C ATOM 130 C GLY A 11 21.291 0.845 3.058 1.00 0.00 C ATOM 131 O GLY A 11 21.593 1.396 4.116 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.217 1.038 1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.854 2.568 1.898 1.00 0.00 H new ATOM 135 N CYS A 12 20.798 -0.387 2.999 1.00 0.00 N ATOM 136 CA CYS A 12 20.573 -1.169 4.209 1.00 0.00 C ATOM 137 C CYS A 12 20.652 -2.661 3.887 1.00 0.00 C ATOM 138 O CYS A 12 21.616 -3.143 3.292 1.00 0.00 O ATOM 139 CB CYS A 12 19.200 -0.839 4.797 1.00 0.00 C ATOM 140 SG CYS A 12 19.117 0.926 5.183 1.00 0.00 S ATOM 0 H CYS A 12 20.548 -0.863 2.132 1.00 0.00 H new ATOM 0 HA CYS A 12 21.343 -0.919 4.939 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.416 -1.104 4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.028 -1.428 5.698 1.00 0.00 H new ATOM 0 HG CYS A 12 20.282 1.469 4.985 1.00 0.00 H new ATOM 145 N GLY A 13 19.607 -3.384 4.278 1.00 0.00 N ATOM 146 CA GLY A 13 19.545 -4.818 4.021 1.00 0.00 C ATOM 147 C GLY A 13 18.141 -5.234 3.594 1.00 0.00 C ATOM 148 O GLY A 13 17.602 -6.228 4.080 1.00 0.00 O ATOM 0 H GLY A 13 18.798 -3.004 4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.260 -5.083 3.242 1.00 0.00 H new ATOM 0 HA3 GLY A 13 19.834 -5.365 4.918 1.00 0.00 H new ATOM 152 N TRP A 14 17.553 -4.464 2.682 1.00 0.00 N ATOM 153 CA TRP A 14 16.207 -4.758 2.204 1.00 0.00 C ATOM 154 C TRP A 14 16.183 -6.082 1.447 1.00 0.00 C ATOM 155 O TRP A 14 17.231 -6.656 1.150 1.00 0.00 O ATOM 156 CB TRP A 14 15.723 -3.635 1.286 1.00 0.00 C ATOM 157 CG TRP A 14 14.436 -3.082 1.810 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.090 -3.021 3.116 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.320 -2.514 1.065 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.835 -2.452 3.221 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.318 -2.123 1.984 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.081 -2.302 -0.306 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.122 -1.541 1.559 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.879 -1.719 -0.736 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.901 -1.339 0.194 1.00 0.00 C ATOM 0 H TRP A 14 17.983 -3.640 2.263 1.00 0.00 H new ATOM 0 HA TRP A 14 15.545 -4.834 3.066 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.474 -2.847 1.231 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.583 -4.013 0.273 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.696 -3.362 3.943 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.350 -2.294 4.104 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.827 -2.590 -1.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.373 -1.249 2.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.706 -1.562 -1.790 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.978 -0.891 -0.144 1.00 0.00 H new ATOM 176 N LEU A 15 14.983 -6.560 1.139 1.00 0.00 N ATOM 177 CA LEU A 15 14.835 -7.819 0.417 1.00 0.00 C ATOM 178 C LEU A 15 15.489 -7.727 -0.958 1.00 0.00 C ATOM 179 O LEU A 15 15.399 -8.656 -1.761 1.00 0.00 O ATOM 180 CB LEU A 15 13.352 -8.159 0.257 1.00 0.00 C ATOM 181 CG LEU A 15 12.803 -7.474 -0.994 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.286 -7.658 -1.056 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.132 -5.979 -0.942 1.00 0.00 C ATOM 0 H LEU A 15 14.104 -6.099 1.376 1.00 0.00 H new ATOM 0 HA LEU A 15 15.327 -8.605 0.990 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.222 -9.238 0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.796 -7.833 1.136 1.00 0.00 H new ATOM 0 HG LEU A 15 13.258 -7.918 -1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.896 -7.169 -1.949 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.050 -8.721 -1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.829 -7.215 -0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.741 -5.489 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.677 -5.537 -0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.213 -5.846 -0.899 1.00 0.00 H new ATOM 206 N GLY A 17 18.750 -7.439 -3.386 1.00 0.00 N ATOM 207 CA GLY A 17 20.155 -7.832 -3.420 1.00 0.00 C ATOM 208 C GLY A 17 21.063 -6.613 -3.326 1.00 0.00 C ATOM 209 O GLY A 17 22.076 -6.634 -2.626 1.00 0.00 O ATOM 0 HA2 GLY A 17 20.366 -8.512 -2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 17 20.363 -8.375 -4.342 1.00 0.00 H new ATOM 213 N LEU A 18 20.695 -5.551 -4.034 1.00 0.00 N ATOM 214 CA LEU A 18 21.478 -4.320 -4.011 1.00 0.00 C ATOM 215 C LEU A 18 20.624 -3.150 -3.532 1.00 0.00 C ATOM 216 O LEU A 18 20.790 -2.020 -3.992 1.00 0.00 O ATOM 217 CB LEU A 18 22.021 -4.020 -5.409 1.00 0.00 C ATOM 218 CG LEU A 18 22.957 -5.148 -5.846 1.00 0.00 C ATOM 219 CD1 LEU A 18 23.383 -4.926 -7.298 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.196 -5.160 -4.948 1.00 0.00 C ATOM 0 H LEU A 18 19.866 -5.517 -4.627 1.00 0.00 H new ATOM 0 HA LEU A 18 22.310 -4.454 -3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.198 -3.921 -6.117 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.555 -3.070 -5.407 1.00 0.00 H new ATOM 0 HG LEU A 18 22.437 -6.102 -5.762 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.050 -5.730 -7.609 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.501 -4.918 -7.939 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.902 -3.971 -7.383 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.863 -5.964 -5.259 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.715 -4.205 -5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.894 -5.320 -3.913 1.00 0.00 H new ATOM 232 N CYS A 19 19.711 -3.428 -2.609 1.00 0.00 N ATOM 233 CA CYS A 19 18.828 -2.393 -2.084 1.00 0.00 C ATOM 234 C CYS A 19 17.791 -1.992 -3.130 1.00 0.00 C ATOM 235 O CYS A 19 16.588 -2.140 -2.913 1.00 0.00 O ATOM 236 CB CYS A 19 19.645 -1.166 -1.678 1.00 0.00 C ATOM 237 SG CYS A 19 18.906 0.318 -2.403 1.00 0.00 S ATOM 0 H CYS A 19 19.563 -4.355 -2.211 1.00 0.00 H new ATOM 0 HA CYS A 19 18.312 -2.791 -1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.673 -1.078 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.676 -1.274 -2.016 1.00 0.00 H new ATOM 0 HG CYS A 19 19.599 1.362 -2.056 1.00 0.00 H new ATOM 242 N VAL A 20 18.266 -1.486 -4.263 1.00 0.00 N ATOM 243 CA VAL A 20 17.371 -1.070 -5.336 1.00 0.00 C ATOM 244 C VAL A 20 16.789 0.310 -5.042 1.00 0.00 C ATOM 245 O VAL A 20 16.108 0.506 -4.036 1.00 0.00 O ATOM 246 CB VAL A 20 16.234 -2.081 -5.491 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.543 -1.871 -6.838 1.00 0.00 C ATOM 248 CG2 VAL A 20 16.804 -3.500 -5.427 1.00 0.00 C ATOM 0 H VAL A 20 19.258 -1.355 -4.461 1.00 0.00 H new ATOM 0 HA VAL A 20 17.943 -1.023 -6.263 1.00 0.00 H new ATOM 0 HB VAL A 20 15.511 -1.941 -4.687 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.733 -2.592 -6.948 1.00 0.00 H new ATOM 0 HG12 VAL A 20 15.138 -0.860 -6.886 1.00 0.00 H new ATOM 0 HG13 VAL A 20 16.265 -2.011 -7.643 1.00 0.00 H new ATOM 0 HG21 VAL A 20 15.995 -4.222 -5.537 1.00 0.00 H new ATOM 0 HG22 VAL A 20 17.526 -3.639 -6.231 1.00 0.00 H new ATOM 0 HG23 VAL A 20 17.297 -3.651 -4.467 1.00 0.00 H new