USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 103 N VAL A 6 -2.014 1.354 2.001 1.00 0.00 N ATOM 104 CA VAL A 6 -2.786 2.469 2.536 1.00 0.00 C ATOM 105 C VAL A 6 -2.057 3.789 2.302 1.00 0.00 C ATOM 106 O VAL A 6 -0.956 3.999 2.811 1.00 0.00 O ATOM 107 CB VAL A 6 -3.050 2.304 4.047 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.960 3.411 4.555 1.00 0.00 C ATOM 109 CG2 VAL A 6 -3.650 0.937 4.341 1.00 0.00 C ATOM 0 HA VAL A 6 -3.741 2.477 2.011 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.097 2.377 4.571 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.135 3.277 5.623 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.488 4.378 4.383 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.911 3.372 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.829 0.841 5.412 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.593 0.831 3.805 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.959 0.159 4.017 1.00 0.00 H new ATOM 119 N CYS A 7 -2.675 4.671 1.527 1.00 0.00 N ATOM 120 CA CYS A 7 -2.082 5.968 1.227 1.00 0.00 C ATOM 121 C CYS A 7 -2.761 7.074 2.031 1.00 0.00 C ATOM 122 O CYS A 7 -3.546 7.854 1.491 1.00 0.00 O ATOM 123 CB CYS A 7 -2.183 6.266 -0.270 1.00 0.00 C ATOM 124 SG CYS A 7 -0.623 6.029 -1.181 1.00 0.00 S ATOM 0 H CYS A 7 -3.585 4.512 1.095 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.030 5.934 1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.948 5.624 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.517 7.295 -0.403 1.00 0.00 H new ATOM 129 N TYR A 8 -2.451 7.136 3.320 1.00 0.00 N ATOM 130 CA TYR A 8 -3.030 8.149 4.194 1.00 0.00 C ATOM 131 C TYR A 8 -2.548 9.540 3.797 1.00 0.00 C ATOM 132 O TYR A 8 -1.691 9.682 2.926 1.00 0.00 O ATOM 133 CB TYR A 8 -2.676 7.861 5.656 1.00 0.00 C ATOM 134 CG TYR A 8 -3.879 7.572 6.524 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.904 6.750 6.072 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.991 8.122 7.795 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.007 6.484 6.862 1.00 0.00 C ATOM 138 CE2 TYR A 8 -5.090 7.860 8.592 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.094 7.041 8.121 1.00 0.00 C ATOM 140 OH TYR A 8 -7.190 6.778 8.910 1.00 0.00 O ATOM 0 H TYR A 8 -1.803 6.498 3.783 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.114 8.115 4.085 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.997 7.009 5.696 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.139 8.716 6.066 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.838 6.312 5.087 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.207 8.765 8.167 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.796 5.844 6.496 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.162 8.295 9.578 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.096 7.245 9.766 1.00 0.00 H new ATOM 150 N ARG A 9 -3.107 10.562 4.438 1.00 0.00 N ATOM 151 CA ARG A 9 -2.738 11.942 4.147 1.00 0.00 C ATOM 152 C ARG A 9 -1.307 12.238 4.592 1.00 0.00 C ATOM 153 O ARG A 9 -1.080 13.048 5.491 1.00 0.00 O ATOM 154 CB ARG A 9 -3.709 12.905 4.833 1.00 0.00 C ATOM 155 CG ARG A 9 -3.608 14.334 4.326 1.00 0.00 C ATOM 156 CD ARG A 9 -4.618 14.606 3.224 1.00 0.00 C ATOM 157 NE ARG A 9 -5.984 14.307 3.646 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.050 14.449 2.862 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.913 14.882 1.615 1.00 0.00 N ATOM 160 NH2 ARG A 9 -8.258 14.154 3.326 1.00 0.00 N ATOM 0 H ARG A 9 -3.818 10.460 5.163 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.794 12.084 3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.728 12.547 4.685 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.520 12.895 5.906 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.773 15.027 5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.601 14.518 3.952 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.553 15.651 2.923 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.370 14.006 2.349 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.129 13.970 4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.987 15.108 1.252 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.734 14.989 1.019 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.369 13.819 4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.075 14.263 2.726 1.00 0.00 H new ATOM 174 N GLY A 10 -0.343 11.579 3.955 1.00 0.00 N ATOM 175 CA GLY A 10 1.050 11.792 4.298 1.00 0.00 C ATOM 176 C GLY A 10 1.877 10.524 4.205 1.00 0.00 C ATOM 177 O GLY A 10 3.093 10.582 4.022 1.00 0.00 O ATOM 0 H GLY A 10 -0.503 10.902 3.209 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.472 12.546 3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.114 12.189 5.311 1.00 0.00 H new ATOM 181 N ILE A 11 1.221 9.377 4.341 1.00 0.00 N ATOM 182 CA ILE A 11 1.908 8.094 4.280 1.00 0.00 C ATOM 183 C ILE A 11 1.408 7.242 3.112 1.00 0.00 C ATOM 184 O ILE A 11 0.275 7.400 2.656 1.00 0.00 O ATOM 185 CB ILE A 11 1.742 7.317 5.606 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.978 6.462 5.873 1.00 0.00 C ATOM 187 CG2 ILE A 11 0.488 6.453 5.591 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.860 7.017 6.964 1.00 0.00 C ATOM 0 H ILE A 11 0.215 9.310 4.494 1.00 0.00 H new ATOM 0 HA ILE A 11 2.966 8.303 4.121 1.00 0.00 H new ATOM 0 HB ILE A 11 1.633 8.043 6.411 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.663 5.455 6.146 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.558 6.376 4.954 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.402 5.920 6.538 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.388 7.086 5.449 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.552 5.733 4.775 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.720 6.363 7.104 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.203 8.013 6.683 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.294 7.077 7.894 1.00 0.00 H new ATOM 200 N CYS A 12 2.260 6.337 2.643 1.00 0.00 N ATOM 201 CA CYS A 12 1.909 5.453 1.537 1.00 0.00 C ATOM 202 C CYS A 12 2.770 4.192 1.555 1.00 0.00 C ATOM 203 O CYS A 12 3.992 4.263 1.420 1.00 0.00 O ATOM 204 CB CYS A 12 2.075 6.179 0.201 1.00 0.00 C ATOM 205 SG CYS A 12 0.679 7.266 -0.235 1.00 0.00 S ATOM 0 H CYS A 12 3.200 6.196 3.012 1.00 0.00 H new ATOM 0 HA CYS A 12 0.865 5.162 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.988 6.774 0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.205 5.439 -0.589 1.00 0.00 H new ATOM 210 N TYR A 13 2.125 3.042 1.728 1.00 0.00 N ATOM 211 CA TYR A 13 2.836 1.769 1.768 1.00 0.00 C ATOM 212 C TYR A 13 1.966 0.637 1.231 1.00 0.00 C ATOM 213 O TYR A 13 0.910 0.339 1.788 1.00 0.00 O ATOM 214 CB TYR A 13 3.268 1.450 3.201 1.00 0.00 C ATOM 215 CG TYR A 13 4.273 2.429 3.766 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.550 2.528 3.227 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.947 3.248 4.838 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.472 3.417 3.742 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.864 4.139 5.358 1.00 0.00 C ATOM 220 CZ TYR A 13 6.126 4.220 4.808 1.00 0.00 C ATOM 221 OH TYR A 13 7.043 5.107 5.324 1.00 0.00 O ATOM 0 H TYR A 13 1.114 2.966 1.842 1.00 0.00 H new ATOM 0 HA TYR A 13 3.718 1.858 1.134 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.387 1.437 3.842 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.696 0.448 3.227 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.825 1.900 2.393 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.960 3.187 5.272 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.460 3.483 3.312 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.594 4.770 6.192 1.00 0.00 H new ATOM 0 HH TYR A 13 6.640 5.597 6.071 1.00 0.00 H new