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 -2.106 1.047 1.634 1.00 0.00 N ATOM 104 CA VAL A 6 -2.863 1.953 2.495 1.00 0.00 C ATOM 105 C VAL A 6 -2.268 3.356 2.466 1.00 0.00 C ATOM 106 O VAL A 6 -1.221 3.609 3.062 1.00 0.00 O ATOM 107 CB VAL A 6 -2.914 1.458 3.961 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.287 0.891 4.287 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.828 0.425 4.233 1.00 0.00 C ATOM 0 HA VAL A 6 -3.879 1.975 2.102 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.730 2.314 4.610 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.303 0.548 5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.042 1.665 4.149 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.501 0.053 3.624 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.890 0.097 5.271 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.967 -0.431 3.573 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.849 0.869 4.051 1.00 0.00 H new ATOM 119 N CYS A 7 -2.943 4.265 1.770 1.00 0.00 N ATOM 120 CA CYS A 7 -2.478 5.643 1.667 1.00 0.00 C ATOM 121 C CYS A 7 -3.012 6.485 2.820 1.00 0.00 C ATOM 122 O CYS A 7 -4.222 6.671 2.959 1.00 0.00 O ATOM 123 CB CYS A 7 -2.904 6.252 0.329 1.00 0.00 C ATOM 124 SG CYS A 7 -1.591 7.202 -0.506 1.00 0.00 S ATOM 0 H CYS A 7 -3.811 4.073 1.270 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.389 5.637 1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.236 5.452 -0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.761 6.905 0.495 1.00 0.00 H new ATOM 129 N TYR A 8 -2.104 6.989 3.649 1.00 0.00 N ATOM 130 CA TYR A 8 -2.485 7.808 4.795 1.00 0.00 C ATOM 131 C TYR A 8 -2.065 9.263 4.596 1.00 0.00 C ATOM 132 O TYR A 8 -1.191 9.770 5.300 1.00 0.00 O ATOM 133 CB TYR A 8 -1.856 7.249 6.075 1.00 0.00 C ATOM 134 CG TYR A 8 -2.767 6.318 6.842 1.00 0.00 C ATOM 135 CD1 TYR A 8 -3.381 5.240 6.217 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.013 6.517 8.196 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.214 4.387 6.915 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.844 5.669 8.903 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.442 4.606 8.257 1.00 0.00 C ATOM 140 OH TYR A 8 -5.270 3.759 8.959 1.00 0.00 O ATOM 0 H TYR A 8 -1.099 6.845 3.549 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.571 7.778 4.887 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.940 6.717 5.817 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.571 8.079 6.722 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.204 5.065 5.166 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.547 7.348 8.704 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.683 3.554 6.413 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.024 5.837 9.954 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.323 4.053 9.892 1.00 0.00 H new ATOM 150 N ARG A 9 -2.698 9.927 3.632 1.00 0.00 N ATOM 151 CA ARG A 9 -2.402 11.326 3.335 1.00 0.00 C ATOM 152 C ARG A 9 -0.910 11.534 3.062 1.00 0.00 C ATOM 153 O ARG A 9 -0.472 11.486 1.912 1.00 0.00 O ATOM 154 CB ARG A 9 -2.864 12.222 4.488 1.00 0.00 C ATOM 155 CG ARG A 9 -4.375 12.263 4.658 1.00 0.00 C ATOM 156 CD ARG A 9 -4.776 12.159 6.122 1.00 0.00 C ATOM 157 NE ARG A 9 -4.112 11.045 6.795 1.00 0.00 N ATOM 158 CZ ARG A 9 -4.187 10.820 8.105 1.00 0.00 C ATOM 159 NH1 ARG A 9 -4.895 11.625 8.885 1.00 0.00 N ATOM 160 NH2 ARG A 9 -3.550 9.786 8.636 1.00 0.00 N ATOM 0 H ARG A 9 -3.422 9.517 3.041 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.948 11.601 2.432 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.412 11.870 5.415 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.498 13.235 4.320 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.764 13.191 4.238 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.827 11.445 4.097 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.529 13.090 6.632 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.856 12.033 6.194 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.559 10.402 6.228 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.387 12.423 8.482 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.948 11.447 9.888 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.003 9.164 8.041 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.607 9.613 9.640 1.00 0.00 H new ATOM 174 N GLY A 10 -0.134 11.765 4.120 1.00 0.00 N ATOM 175 CA GLY A 10 1.292 11.975 3.958 1.00 0.00 C ATOM 176 C GLY A 10 2.044 10.678 3.732 1.00 0.00 C ATOM 177 O GLY A 10 2.749 10.529 2.734 1.00 0.00 O ATOM 0 H GLY A 10 -0.468 11.810 5.083 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.465 12.644 3.115 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.687 12.471 4.845 1.00 0.00 H new ATOM 181 N ILE A 11 1.890 9.738 4.658 1.00 0.00 N ATOM 182 CA ILE A 11 2.557 8.448 4.551 1.00 0.00 C ATOM 183 C ILE A 11 1.685 7.450 3.797 1.00 0.00 C ATOM 184 O ILE A 11 0.647 7.016 4.295 1.00 0.00 O ATOM 185 CB ILE A 11 2.905 7.876 5.942 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.699 6.575 5.801 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.642 7.649 6.759 1.00 0.00 C ATOM 188 CD1 ILE A 11 5.002 6.740 5.048 1.00 0.00 C ATOM 0 H ILE A 11 1.310 9.846 5.490 1.00 0.00 H new ATOM 0 HA ILE A 11 3.483 8.608 3.999 1.00 0.00 H new ATOM 0 HB ILE A 11 3.525 8.602 6.469 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.910 6.178 6.794 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.083 5.837 5.288 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.908 7.246 7.736 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.117 8.596 6.888 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.994 6.943 6.239 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.511 5.778 4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.797 7.107 4.042 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.637 7.454 5.572 1.00 0.00 H new ATOM 200 N CYS A 12 2.112 7.091 2.590 1.00 0.00 N ATOM 201 CA CYS A 12 1.365 6.149 1.769 1.00 0.00 C ATOM 202 C CYS A 12 2.010 4.770 1.802 1.00 0.00 C ATOM 203 O CYS A 12 3.172 4.605 1.429 1.00 0.00 O ATOM 204 CB CYS A 12 1.276 6.651 0.327 1.00 0.00 C ATOM 205 SG CYS A 12 -0.056 5.881 -0.648 1.00 0.00 S ATOM 0 H CYS A 12 2.970 7.438 2.161 1.00 0.00 H new ATOM 0 HA CYS A 12 0.358 6.069 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.126 7.731 0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.228 6.467 -0.170 1.00 0.00 H new ATOM 210 N TYR A 13 1.247 3.778 2.252 1.00 0.00 N ATOM 211 CA TYR A 13 1.744 2.412 2.336 1.00 0.00 C ATOM 212 C TYR A 13 1.296 1.593 1.127 1.00 0.00 C ATOM 213 O TYR A 13 1.036 0.396 1.239 1.00 0.00 O ATOM 214 CB TYR A 13 1.259 1.750 3.627 1.00 0.00 C ATOM 215 CG TYR A 13 2.218 1.900 4.785 1.00 0.00 C ATOM 216 CD1 TYR A 13 2.874 3.102 5.020 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.468 0.839 5.647 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.750 3.243 6.080 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.342 0.970 6.708 1.00 0.00 C ATOM 220 CZ TYR A 13 3.981 2.174 6.921 1.00 0.00 C ATOM 221 OH TYR A 13 4.852 2.309 7.977 1.00 0.00 O ATOM 0 H TYR A 13 0.283 3.896 2.563 1.00 0.00 H new ATOM 0 HA TYR A 13 2.833 2.447 2.342 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.297 2.180 3.906 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.092 0.689 3.440 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.696 3.941 4.363 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.970 -0.105 5.484 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.251 4.185 6.249 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.524 0.134 7.368 1.00 0.00 H new ATOM 0 HH TYR A 13 4.901 1.464 8.471 1.00 0.00 H new