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 163:sc= 0 (180deg=-0.357) USER MOD Single : A 12 CYS SG : rot -13:sc= -0.0135 USER MOD Single : A 19 CYS SG : rot 158:sc= -0.53 USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.587 5.748 5.575 1.00 0.00 N ATOM 39 CA ILE A 5 15.874 5.678 6.264 1.00 0.00 C ATOM 40 C ILE A 5 16.192 4.257 6.738 1.00 0.00 C ATOM 41 O ILE A 5 17.358 3.870 6.804 1.00 0.00 O ATOM 42 CB ILE A 5 15.883 6.635 7.462 1.00 0.00 C ATOM 43 CG1 ILE A 5 15.212 5.977 8.676 1.00 0.00 C ATOM 44 CG2 ILE A 5 15.123 7.913 7.101 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.767 6.594 9.960 1.00 0.00 C ATOM 0 HA ILE A 5 16.643 5.973 5.550 1.00 0.00 H new ATOM 0 HB ILE A 5 16.917 6.874 7.711 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.132 6.118 8.629 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.394 4.902 8.668 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.130 8.593 7.953 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.604 8.394 6.249 1.00 0.00 H new ATOM 0 HG23 ILE A 5 14.094 7.664 6.844 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.291 6.128 10.823 1.00 0.00 H new ATOM 0 HD12 ILE A 5 16.844 6.430 10.007 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.562 7.665 9.967 1.00 0.00 H new ATOM 57 N PRO A 6 15.195 3.474 7.075 1.00 0.00 N ATOM 58 CA PRO A 6 15.400 2.072 7.554 1.00 0.00 C ATOM 59 C PRO A 6 16.103 1.214 6.505 1.00 0.00 C ATOM 60 O PRO A 6 16.678 0.176 6.825 1.00 0.00 O ATOM 61 CB PRO A 6 13.977 1.561 7.815 1.00 0.00 C ATOM 62 CG PRO A 6 13.143 2.786 7.972 1.00 0.00 C ATOM 63 CD PRO A 6 13.767 3.824 7.052 1.00 0.00 C ATOM 0 HA PRO A 6 16.037 2.027 8.437 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.622 0.946 6.988 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.939 0.942 8.711 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.106 2.592 7.698 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.141 3.129 9.007 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.355 3.770 6.044 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.595 4.838 7.413 1.00 0.00 H new ATOM 80 N LEU A 8 14.673 1.593 3.000 1.00 0.00 N ATOM 81 CA LEU A 8 13.724 1.592 1.900 1.00 0.00 C ATOM 82 C LEU A 8 14.290 2.369 0.722 1.00 0.00 C ATOM 83 O LEU A 8 14.195 1.938 -0.428 1.00 0.00 O ATOM 84 CB LEU A 8 12.407 2.217 2.357 1.00 0.00 C ATOM 85 CG LEU A 8 12.033 1.671 3.741 1.00 0.00 C ATOM 86 CD1 LEU A 8 10.550 1.932 4.009 1.00 0.00 C ATOM 87 CD2 LEU A 8 12.307 0.162 3.806 1.00 0.00 C ATOM 0 HA LEU A 8 13.542 0.564 1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.502 3.302 2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.617 1.992 1.640 1.00 0.00 H new ATOM 0 HG LEU A 8 12.637 2.174 4.496 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.284 1.544 4.992 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.358 3.004 3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.950 1.434 3.248 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.038 -0.214 4.793 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.713 -0.349 3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.365 -0.024 3.623 1.00 0.00 H new ATOM 99 N MET A 9 14.883 3.516 1.027 1.00 0.00 N ATOM 100 CA MET A 9 15.471 4.361 -0.004 1.00 0.00 C ATOM 101 C MET A 9 16.656 3.660 -0.649 1.00 0.00 C ATOM 102 O MET A 9 16.804 3.663 -1.871 1.00 0.00 O ATOM 103 CB MET A 9 15.952 5.682 0.598 1.00 0.00 C ATOM 104 CG MET A 9 16.243 5.505 2.087 1.00 0.00 C ATOM 105 SD MET A 9 17.597 6.606 2.569 1.00 0.00 S ATOM 106 CE MET A 9 16.776 8.173 2.184 1.00 0.00 C ATOM 0 H MET A 9 14.969 3.881 1.975 1.00 0.00 H new ATOM 0 HA MET A 9 14.706 4.558 -0.755 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.850 6.020 0.082 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.194 6.452 0.457 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.351 5.729 2.672 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.510 4.469 2.296 1.00 0.00 H new ATOM 0 HE1 MET A 9 17.302 8.990 2.678 1.00 0.00 H new ATOM 0 HE2 MET A 9 16.786 8.334 1.106 1.00 0.00 H new ATOM 0 HE3 MET A 9 15.745 8.140 2.536 1.00 0.00 H new ATOM 128 N GLY A 11 20.652 1.517 0.818 1.00 0.00 N ATOM 129 CA GLY A 11 21.820 1.599 1.687 1.00 0.00 C ATOM 130 C GLY A 11 21.573 0.876 3.006 1.00 0.00 C ATOM 131 O GLY A 11 21.972 1.350 4.069 1.00 0.00 O ATOM 0 HA2 GLY A 11 22.683 1.161 1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 11 22.060 2.644 1.881 1.00 0.00 H new ATOM 135 N CYS A 12 20.906 -0.271 2.932 1.00 0.00 N ATOM 136 CA CYS A 12 20.605 -1.048 4.130 1.00 0.00 C ATOM 137 C CYS A 12 20.616 -2.542 3.829 1.00 0.00 C ATOM 138 O CYS A 12 21.583 -3.065 3.275 1.00 0.00 O ATOM 139 CB CYS A 12 19.238 -0.635 4.670 1.00 0.00 C ATOM 140 SG CYS A 12 19.253 1.141 4.999 1.00 0.00 S ATOM 0 H CYS A 12 20.566 -0.681 2.062 1.00 0.00 H new ATOM 0 HA CYS A 12 21.372 -0.848 4.878 1.00 0.00 H new ATOM 0 HB2 CYS A 12 18.458 -0.878 3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.011 -1.186 5.583 1.00 0.00 H new ATOM 0 HG CYS A 12 20.477 1.578 4.966 1.00 0.00 H new ATOM 145 N GLY A 13 19.535 -3.225 4.192 1.00 0.00 N ATOM 146 CA GLY A 13 19.434 -4.659 3.954 1.00 0.00 C ATOM 147 C GLY A 13 18.029 -5.034 3.541 1.00 0.00 C ATOM 148 O GLY A 13 17.428 -5.961 4.082 1.00 0.00 O ATOM 0 H GLY A 13 18.722 -2.811 4.649 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.138 -4.954 3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 13 19.710 -5.203 4.857 1.00 0.00 H new ATOM 152 N TRP A 14 17.524 -4.309 2.563 1.00 0.00 N ATOM 153 CA TRP A 14 16.198 -4.560 2.051 1.00 0.00 C ATOM 154 C TRP A 14 16.157 -5.895 1.337 1.00 0.00 C ATOM 155 O TRP A 14 17.191 -6.466 0.995 1.00 0.00 O ATOM 156 CB TRP A 14 15.797 -3.435 1.097 1.00 0.00 C ATOM 157 CG TRP A 14 14.491 -2.871 1.537 1.00 0.00 C ATOM 158 CD1 TRP A 14 14.098 -2.772 2.824 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.407 -2.329 0.730 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.831 -2.221 2.862 1.00 0.00 N ATOM 161 CE2 TRP A 14 12.364 -1.925 1.594 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.228 -2.156 -0.652 1.00 0.00 C ATOM 163 CZ2 TRP A 14 11.182 -1.368 1.103 1.00 0.00 C ATOM 164 CZ3 TRP A 14 12.041 -1.593 -1.151 1.00 0.00 C ATOM 165 CH2 TRP A 14 11.020 -1.200 -0.275 1.00 0.00 C ATOM 0 H TRP A 14 18.016 -3.540 2.108 1.00 0.00 H new ATOM 0 HA TRP A 14 15.493 -4.592 2.881 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.560 -2.657 1.090 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.719 -3.815 0.078 1.00 0.00 H new ATOM 0 HD1 TRP A 14 14.678 -3.074 3.683 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.305 -2.053 3.720 1.00 0.00 H new ATOM 0 HE3 TRP A 14 14.008 -2.458 -1.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.398 -1.069 1.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.915 -1.462 -2.216 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.110 -0.768 -0.664 1.00 0.00 H new ATOM 176 N LEU A 15 14.952 -6.387 1.114 1.00 0.00 N ATOM 177 CA LEU A 15 14.775 -7.655 0.437 1.00 0.00 C ATOM 178 C LEU A 15 15.452 -7.632 -0.932 1.00 0.00 C ATOM 179 O LEU A 15 15.440 -8.629 -1.654 1.00 0.00 O ATOM 180 CB LEU A 15 13.282 -7.936 0.286 1.00 0.00 C ATOM 181 CG LEU A 15 12.766 -7.273 -0.989 1.00 0.00 C ATOM 182 CD1 LEU A 15 11.259 -7.502 -1.106 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.050 -5.769 -0.924 1.00 0.00 C ATOM 0 H LEU A 15 14.084 -5.928 1.392 1.00 0.00 H new ATOM 0 HA LEU A 15 15.237 -8.446 1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.105 -9.011 0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.740 -7.555 1.152 1.00 0.00 H new ATOM 0 HG LEU A 15 13.267 -7.704 -1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.889 -7.029 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.055 -8.572 -1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.757 -7.068 -0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.684 -5.290 -1.832 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.545 -5.340 -0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.124 -5.605 -0.835 1.00 0.00 H new ATOM 206 N GLY A 17 18.682 -7.366 -3.448 1.00 0.00 N ATOM 207 CA GLY A 17 20.076 -7.794 -3.441 1.00 0.00 C ATOM 208 C GLY A 17 21.005 -6.598 -3.260 1.00 0.00 C ATOM 209 O GLY A 17 21.986 -6.668 -2.520 1.00 0.00 O ATOM 0 HA2 GLY A 17 20.237 -8.512 -2.637 1.00 0.00 H new ATOM 0 HA3 GLY A 17 20.310 -8.305 -4.375 1.00 0.00 H new ATOM 213 N LEU A 18 20.687 -5.502 -3.940 1.00 0.00 N ATOM 214 CA LEU A 18 21.497 -4.292 -3.849 1.00 0.00 C ATOM 215 C LEU A 18 20.682 -3.150 -3.246 1.00 0.00 C ATOM 216 O LEU A 18 20.944 -1.978 -3.518 1.00 0.00 O ATOM 217 CB LEU A 18 21.997 -3.894 -5.238 1.00 0.00 C ATOM 218 CG LEU A 18 22.997 -4.940 -5.738 1.00 0.00 C ATOM 219 CD1 LEU A 18 23.311 -4.683 -7.212 1.00 0.00 C ATOM 220 CD2 LEU A 18 24.286 -4.844 -4.919 1.00 0.00 C ATOM 0 H LEU A 18 19.879 -5.426 -4.557 1.00 0.00 H new ATOM 0 HA LEU A 18 22.352 -4.493 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.158 -3.817 -5.930 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.470 -2.913 -5.199 1.00 0.00 H new ATOM 0 HG LEU A 18 22.567 -5.935 -5.627 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.023 -5.428 -7.568 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.393 -4.750 -7.797 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.741 -3.688 -7.324 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.999 -5.588 -5.274 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.715 -3.848 -5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.064 -5.027 -3.868 1.00 0.00 H new ATOM 232 N CYS A 19 19.689 -3.500 -2.436 1.00 0.00 N ATOM 233 CA CYS A 19 18.835 -2.500 -1.807 1.00 0.00 C ATOM 234 C CYS A 19 17.833 -1.948 -2.819 1.00 0.00 C ATOM 235 O CYS A 19 16.636 -1.870 -2.544 1.00 0.00 O ATOM 236 CB CYS A 19 19.690 -1.358 -1.236 1.00 0.00 C ATOM 237 SG CYS A 19 19.152 0.227 -1.923 1.00 0.00 S ATOM 0 H CYS A 19 19.456 -4.465 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 19 18.286 -2.972 -0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.606 -1.339 -0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.741 -1.527 -1.472 1.00 0.00 H new ATOM 0 HG CYS A 19 19.529 1.191 -1.137 1.00 0.00 H new ATOM 242 N VAL A 20 18.337 -1.563 -3.986 1.00 0.00 N ATOM 243 CA VAL A 20 17.487 -1.012 -5.035 1.00 0.00 C ATOM 244 C VAL A 20 16.969 0.365 -4.634 1.00 0.00 C ATOM 245 O VAL A 20 16.085 0.482 -3.786 1.00 0.00 O ATOM 246 CB VAL A 20 16.306 -1.949 -5.300 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.344 -1.292 -6.290 1.00 0.00 C ATOM 248 CG2 VAL A 20 16.823 -3.265 -5.888 1.00 0.00 C ATOM 0 H VAL A 20 19.326 -1.622 -4.229 1.00 0.00 H new ATOM 0 HA VAL A 20 18.081 -0.914 -5.944 1.00 0.00 H new ATOM 0 HB VAL A 20 15.783 -2.148 -4.365 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.503 -1.960 -6.478 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.976 -0.355 -5.873 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.865 -1.092 -7.226 1.00 0.00 H new ATOM 0 HG21 VAL A 20 15.983 -3.934 -6.077 1.00 0.00 H new ATOM 0 HG22 VAL A 20 17.346 -3.065 -6.823 1.00 0.00 H new ATOM 0 HG23 VAL A 20 17.509 -3.734 -5.182 1.00 0.00 H new