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 -107:sc= -0.127 (180deg=-0.867) USER MOD Single : A 12 CYS SG : rot -43:sc= -10.5! USER MOD Single : A 19 CYS SG : rot 180:sc= -1.62! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 13.545 6.271 4.776 1.00 0.00 N ATOM 39 CA ILE A 5 14.966 6.401 5.078 1.00 0.00 C ATOM 40 C ILE A 5 15.611 5.026 5.215 1.00 0.00 C ATOM 41 O ILE A 5 16.702 4.790 4.699 1.00 0.00 O ATOM 42 CB ILE A 5 15.158 7.195 6.371 1.00 0.00 C ATOM 43 CG1 ILE A 5 15.039 8.692 6.073 1.00 0.00 C ATOM 44 CG2 ILE A 5 16.542 6.900 6.950 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.566 9.429 7.328 1.00 0.00 C ATOM 0 HA ILE A 5 15.446 6.933 4.257 1.00 0.00 H new ATOM 0 HB ILE A 5 14.393 6.905 7.092 1.00 0.00 H new ATOM 0 HG12 ILE A 5 16.002 9.086 5.749 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.336 8.856 5.256 1.00 0.00 H new ATOM 0 HG21 ILE A 5 16.679 7.466 7.872 1.00 0.00 H new ATOM 0 HG22 ILE A 5 16.628 5.834 7.162 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.307 7.189 6.229 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.482 10.495 7.114 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.594 9.042 7.632 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.285 9.276 8.133 1.00 0.00 H new ATOM 57 N PRO A 6 14.955 4.123 5.896 1.00 0.00 N ATOM 58 CA PRO A 6 15.470 2.741 6.100 1.00 0.00 C ATOM 59 C PRO A 6 15.864 2.088 4.782 1.00 0.00 C ATOM 60 O PRO A 6 16.318 2.762 3.858 1.00 0.00 O ATOM 61 CB PRO A 6 14.302 1.996 6.752 1.00 0.00 C ATOM 62 CG PRO A 6 13.447 3.052 7.367 1.00 0.00 C ATOM 63 CD PRO A 6 13.652 4.326 6.544 1.00 0.00 C ATOM 0 HA PRO A 6 16.372 2.727 6.712 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.744 1.420 6.014 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.657 1.292 7.504 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.399 2.753 7.360 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.725 3.216 8.408 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.857 4.459 5.810 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.654 5.214 7.176 1.00 0.00 H new ATOM 80 N LEU A 8 14.376 1.510 2.493 1.00 0.00 N ATOM 81 CA LEU A 8 13.448 1.933 1.464 1.00 0.00 C ATOM 82 C LEU A 8 14.131 2.957 0.569 1.00 0.00 C ATOM 83 O LEU A 8 13.854 3.043 -0.627 1.00 0.00 O ATOM 84 CB LEU A 8 12.205 2.544 2.113 1.00 0.00 C ATOM 85 CG LEU A 8 11.901 1.833 3.443 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.424 2.018 3.793 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.214 0.331 3.340 1.00 0.00 C ATOM 0 HA LEU A 8 13.144 1.076 0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.362 3.608 2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.352 2.454 1.440 1.00 0.00 H new ATOM 0 HG LEU A 8 12.527 2.269 4.222 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.208 1.515 4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.204 3.081 3.891 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.807 1.590 3.003 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.992 -0.153 4.291 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.603 -0.115 2.555 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.269 0.195 3.101 1.00 0.00 H new ATOM 99 N MET A 9 15.048 3.715 1.166 1.00 0.00 N ATOM 100 CA MET A 9 15.800 4.718 0.428 1.00 0.00 C ATOM 101 C MET A 9 16.865 4.039 -0.422 1.00 0.00 C ATOM 102 O MET A 9 17.098 4.416 -1.571 1.00 0.00 O ATOM 103 CB MET A 9 16.449 5.709 1.404 1.00 0.00 C ATOM 104 CG MET A 9 17.878 5.273 1.732 1.00 0.00 C ATOM 105 SD MET A 9 18.965 5.650 0.337 1.00 0.00 S ATOM 106 CE MET A 9 19.051 7.439 0.596 1.00 0.00 C ATOM 0 H MET A 9 15.285 3.652 2.156 1.00 0.00 H new ATOM 0 HA MET A 9 15.122 5.266 -0.227 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.458 6.707 0.967 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.860 5.767 2.319 1.00 0.00 H new ATOM 0 HG2 MET A 9 18.229 5.786 2.628 1.00 0.00 H new ATOM 0 HG3 MET A 9 17.902 4.205 1.946 1.00 0.00 H new ATOM 0 HE1 MET A 9 18.464 7.946 -0.169 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.652 7.684 1.581 1.00 0.00 H new ATOM 0 HE3 MET A 9 20.089 7.766 0.533 1.00 0.00 H new ATOM 128 N GLY A 11 19.958 1.367 1.197 1.00 0.00 N ATOM 129 CA GLY A 11 21.177 1.269 1.998 1.00 0.00 C ATOM 130 C GLY A 11 20.870 0.812 3.421 1.00 0.00 C ATOM 131 O GLY A 11 21.036 1.571 4.377 1.00 0.00 O ATOM 0 HA2 GLY A 11 21.867 0.567 1.529 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.676 2.238 2.025 1.00 0.00 H new ATOM 135 N CYS A 12 20.416 -0.431 3.554 1.00 0.00 N ATOM 136 CA CYS A 12 20.085 -0.977 4.866 1.00 0.00 C ATOM 137 C CYS A 12 20.105 -2.499 4.832 1.00 0.00 C ATOM 138 O CYS A 12 20.311 -3.155 5.853 1.00 0.00 O ATOM 139 CB CYS A 12 18.694 -0.500 5.280 1.00 0.00 C ATOM 140 SG CYS A 12 18.359 1.080 4.477 1.00 0.00 S ATOM 0 H CYS A 12 20.270 -1.074 2.776 1.00 0.00 H new ATOM 0 HA CYS A 12 20.827 -0.631 5.586 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.942 -1.236 4.994 1.00 0.00 H new ATOM 0 HB3 CYS A 12 18.639 -0.392 6.363 1.00 0.00 H new ATOM 0 HG CYS A 12 19.418 1.832 4.539 1.00 0.00 H new ATOM 145 N GLY A 13 19.880 -3.052 3.647 1.00 0.00 N ATOM 146 CA GLY A 13 19.860 -4.498 3.476 1.00 0.00 C ATOM 147 C GLY A 13 18.450 -4.981 3.216 1.00 0.00 C ATOM 148 O GLY A 13 17.987 -5.957 3.809 1.00 0.00 O ATOM 0 H GLY A 13 19.709 -2.522 2.792 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.507 -4.781 2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.258 -4.981 4.368 1.00 0.00 H new ATOM 152 N TRP A 14 17.775 -4.291 2.312 1.00 0.00 N ATOM 153 CA TRP A 14 16.420 -4.648 1.955 1.00 0.00 C ATOM 154 C TRP A 14 16.411 -5.940 1.163 1.00 0.00 C ATOM 155 O TRP A 14 17.450 -6.410 0.701 1.00 0.00 O ATOM 156 CB TRP A 14 15.783 -3.527 1.132 1.00 0.00 C ATOM 157 CG TRP A 14 14.514 -3.097 1.785 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.275 -3.151 3.113 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.313 -2.551 1.172 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.993 -2.686 3.355 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.360 -2.300 2.186 1.00 0.00 C ATOM 162 CE3 TRP A 14 12.961 -2.254 -0.157 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.100 -1.775 1.892 1.00 0.00 C ATOM 164 CZ3 TRP A 14 11.697 -1.722 -0.456 1.00 0.00 C ATOM 165 CH2 TRP A 14 10.770 -1.485 0.565 1.00 0.00 C ATOM 0 H TRP A 14 18.146 -3.482 1.814 1.00 0.00 H new ATOM 0 HA TRP A 14 15.842 -4.791 2.868 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.469 -2.683 1.053 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.585 -3.873 0.117 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.969 -3.500 3.863 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.568 -2.634 4.281 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.668 -2.437 -0.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.387 -1.595 2.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.439 -1.494 -1.480 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.798 -1.078 0.327 1.00 0.00 H new ATOM 176 N LEU A 15 15.228 -6.507 1.012 1.00 0.00 N ATOM 177 CA LEU A 15 15.075 -7.746 0.276 1.00 0.00 C ATOM 178 C LEU A 15 15.387 -7.534 -1.200 1.00 0.00 C ATOM 179 O LEU A 15 15.175 -8.425 -2.023 1.00 0.00 O ATOM 180 CB LEU A 15 13.646 -8.256 0.441 1.00 0.00 C ATOM 181 CG LEU A 15 12.720 -7.495 -0.510 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.263 -7.788 -0.148 1.00 0.00 C ATOM 183 CD2 LEU A 15 12.985 -5.991 -0.382 1.00 0.00 C ATOM 0 H LEU A 15 14.360 -6.128 1.390 1.00 0.00 H new ATOM 0 HA LEU A 15 15.774 -8.483 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.603 -9.325 0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.317 -8.121 1.471 1.00 0.00 H new ATOM 0 HG LEU A 15 12.910 -7.813 -1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.604 -7.246 -0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.074 -8.858 -0.237 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.072 -7.470 0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.326 -5.447 -1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.794 -5.674 0.643 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.023 -5.781 -0.639 1.00 0.00 H new ATOM 206 N GLY A 17 17.935 -7.015 -4.254 1.00 0.00 N ATOM 207 CA GLY A 17 19.306 -7.347 -4.617 1.00 0.00 C ATOM 208 C GLY A 17 20.157 -6.085 -4.666 1.00 0.00 C ATOM 209 O GLY A 17 20.191 -5.387 -5.680 1.00 0.00 O ATOM 0 HA2 GLY A 17 19.722 -8.047 -3.893 1.00 0.00 H new ATOM 0 HA3 GLY A 17 19.323 -7.844 -5.587 1.00 0.00 H new ATOM 213 N LEU A 18 20.833 -5.793 -3.560 1.00 0.00 N ATOM 214 CA LEU A 18 21.675 -4.605 -3.480 1.00 0.00 C ATOM 215 C LEU A 18 20.802 -3.358 -3.323 1.00 0.00 C ATOM 216 O LEU A 18 21.216 -2.246 -3.645 1.00 0.00 O ATOM 217 CB LEU A 18 22.536 -4.495 -4.744 1.00 0.00 C ATOM 218 CG LEU A 18 23.550 -3.360 -4.589 1.00 0.00 C ATOM 219 CD1 LEU A 18 24.436 -3.632 -3.373 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.422 -3.292 -5.844 1.00 0.00 C ATOM 0 H LEU A 18 20.815 -6.359 -2.711 1.00 0.00 H new ATOM 0 HA LEU A 18 22.330 -4.685 -2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 18 23.056 -5.436 -4.923 1.00 0.00 H new ATOM 0 HB3 LEU A 18 21.902 -4.311 -5.611 1.00 0.00 H new ATOM 0 HG LEU A 18 23.024 -2.415 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.159 -2.824 -3.262 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.817 -3.691 -2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.965 -4.575 -3.512 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.147 -2.485 -5.740 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.948 -4.238 -5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.793 -3.105 -6.714 1.00 0.00 H new ATOM 232 N CYS A 19 19.587 -3.559 -2.820 1.00 0.00 N ATOM 233 CA CYS A 19 18.653 -2.456 -2.617 1.00 0.00 C ATOM 234 C CYS A 19 18.175 -1.898 -3.954 1.00 0.00 C ATOM 235 O CYS A 19 18.778 -2.154 -4.996 1.00 0.00 O ATOM 236 CB CYS A 19 19.320 -1.345 -1.802 1.00 0.00 C ATOM 237 SG CYS A 19 18.745 0.271 -2.383 1.00 0.00 S ATOM 0 H CYS A 19 19.227 -4.473 -2.546 1.00 0.00 H new ATOM 0 HA CYS A 19 17.790 -2.836 -2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.085 -1.466 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.404 -1.412 -1.898 1.00 0.00 H new ATOM 0 HG CYS A 19 19.313 1.210 -1.686 1.00 0.00 H new ATOM 242 N VAL A 20 17.086 -1.138 -3.913 1.00 0.00 N ATOM 243 CA VAL A 20 16.530 -0.551 -5.125 1.00 0.00 C ATOM 244 C VAL A 20 16.287 0.944 -4.936 1.00 0.00 C ATOM 245 O VAL A 20 15.725 1.367 -3.926 1.00 0.00 O ATOM 246 CB VAL A 20 15.217 -1.249 -5.467 1.00 0.00 C ATOM 247 CG1 VAL A 20 14.676 -0.710 -6.791 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.471 -2.753 -5.573 1.00 0.00 C ATOM 0 H VAL A 20 16.574 -0.915 -3.059 1.00 0.00 H new ATOM 0 HA VAL A 20 17.241 -0.684 -5.940 1.00 0.00 H new ATOM 0 HB VAL A 20 14.480 -1.059 -4.687 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.738 -1.211 -7.032 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.502 0.363 -6.703 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.401 -0.897 -7.583 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.539 -3.263 -5.817 1.00 0.00 H new ATOM 0 HG22 VAL A 20 16.205 -2.944 -6.356 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.850 -3.126 -4.622 1.00 0.00 H new