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 -2.288 0.857 0.936 1.00 0.00 N ATOM 104 CA VAL A 6 -2.819 2.138 0.488 1.00 0.00 C ATOM 105 C VAL A 6 -1.996 3.294 1.059 1.00 0.00 C ATOM 106 O VAL A 6 -0.899 3.085 1.577 1.00 0.00 O ATOM 107 CB VAL A 6 -4.310 2.287 0.882 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.464 2.894 2.271 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.061 3.107 -0.159 1.00 0.00 C ATOM 0 HA VAL A 6 -2.749 2.170 -0.599 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.747 1.289 0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.523 2.984 2.514 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.977 2.252 3.005 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.003 3.881 2.290 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.106 3.200 0.136 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.615 4.099 -0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.000 2.610 -1.127 1.00 0.00 H new ATOM 119 N CYS A 7 -2.520 4.514 0.963 1.00 0.00 N ATOM 120 CA CYS A 7 -1.811 5.679 1.475 1.00 0.00 C ATOM 121 C CYS A 7 -2.461 6.203 2.753 1.00 0.00 C ATOM 122 O CYS A 7 -3.644 5.970 3.000 1.00 0.00 O ATOM 123 CB CYS A 7 -1.759 6.784 0.420 1.00 0.00 C ATOM 124 SG CYS A 7 -0.264 7.824 0.512 1.00 0.00 S ATOM 0 H CYS A 7 -3.425 4.718 0.539 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.793 5.370 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.814 6.331 -0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.638 7.419 0.529 1.00 0.00 H new ATOM 129 N TYR A 8 -1.674 6.905 3.564 1.00 0.00 N ATOM 130 CA TYR A 8 -2.165 7.456 4.821 1.00 0.00 C ATOM 131 C TYR A 8 -1.746 8.917 4.987 1.00 0.00 C ATOM 132 O TYR A 8 -0.559 9.241 4.937 1.00 0.00 O ATOM 133 CB TYR A 8 -1.642 6.629 5.998 1.00 0.00 C ATOM 134 CG TYR A 8 -2.731 5.983 6.822 1.00 0.00 C ATOM 135 CD1 TYR A 8 -3.811 5.354 6.213 1.00 0.00 C ATOM 136 CD2 TYR A 8 -2.679 5.999 8.211 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.807 4.762 6.965 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.671 5.408 8.968 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.734 4.790 8.341 1.00 0.00 C ATOM 140 OH TYR A 8 -5.723 4.200 9.092 1.00 0.00 O ATOM 0 H TYR A 8 -0.693 7.105 3.372 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.254 7.413 4.804 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.978 5.853 5.618 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.044 7.272 6.644 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.872 5.328 5.135 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.849 6.482 8.706 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.640 4.279 6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.615 5.429 10.046 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.519 4.308 10.044 1.00 0.00 H new ATOM 150 N ARG A 9 -2.730 9.787 5.195 1.00 0.00 N ATOM 151 CA ARG A 9 -2.477 11.215 5.381 1.00 0.00 C ATOM 152 C ARG A 9 -1.649 11.789 4.227 1.00 0.00 C ATOM 153 O ARG A 9 -2.202 12.309 3.259 1.00 0.00 O ATOM 154 CB ARG A 9 -1.776 11.459 6.722 1.00 0.00 C ATOM 155 CG ARG A 9 -2.486 10.816 7.903 1.00 0.00 C ATOM 156 CD ARG A 9 -1.499 10.172 8.866 1.00 0.00 C ATOM 157 NE ARG A 9 -0.660 9.173 8.205 1.00 0.00 N ATOM 158 CZ ARG A 9 0.089 8.285 8.856 1.00 0.00 C ATOM 159 NH1 ARG A 9 0.102 8.265 10.184 1.00 0.00 N ATOM 160 NH2 ARG A 9 0.826 7.415 8.180 1.00 0.00 N ATOM 0 H ARG A 9 -3.715 9.528 5.239 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.437 11.731 5.388 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.758 11.073 6.666 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.701 12.533 6.894 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.071 11.569 8.430 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.187 10.063 7.541 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.866 10.943 9.306 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.045 9.703 9.684 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.648 9.155 7.185 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.463 8.932 10.710 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.677 7.583 10.678 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.820 7.425 7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.399 6.735 8.680 1.00 0.00 H new ATOM 174 N GLY A 10 -0.325 11.691 4.334 1.00 0.00 N ATOM 175 CA GLY A 10 0.544 12.204 3.290 1.00 0.00 C ATOM 176 C GLY A 10 1.426 11.122 2.701 1.00 0.00 C ATOM 177 O GLY A 10 1.659 11.090 1.493 1.00 0.00 O ATOM 0 H GLY A 10 0.160 11.266 5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.062 12.648 2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.169 12.999 3.697 1.00 0.00 H new ATOM 181 N ILE A 11 1.906 10.228 3.559 1.00 0.00 N ATOM 182 CA ILE A 11 2.759 9.130 3.125 1.00 0.00 C ATOM 183 C ILE A 11 1.918 7.894 2.826 1.00 0.00 C ATOM 184 O ILE A 11 0.784 7.782 3.292 1.00 0.00 O ATOM 185 CB ILE A 11 3.820 8.789 4.193 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.812 7.753 3.658 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.154 8.287 5.467 1.00 0.00 C ATOM 188 CD1 ILE A 11 5.529 8.191 2.399 1.00 0.00 C ATOM 0 H ILE A 11 1.718 10.243 4.561 1.00 0.00 H new ATOM 0 HA ILE A 11 3.273 9.447 2.218 1.00 0.00 H new ATOM 0 HB ILE A 11 4.372 9.699 4.430 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.551 7.538 4.430 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.280 6.823 3.458 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.918 8.052 6.208 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.492 9.059 5.860 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.575 7.391 5.246 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.215 7.407 2.079 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.799 8.378 1.611 1.00 0.00 H new ATOM 0 HD13 ILE A 11 6.090 9.104 2.599 1.00 0.00 H new ATOM 200 N CYS A 12 2.469 6.968 2.050 1.00 0.00 N ATOM 201 CA CYS A 12 1.749 5.752 1.703 1.00 0.00 C ATOM 202 C CYS A 12 2.365 4.546 2.398 1.00 0.00 C ATOM 203 O CYS A 12 3.547 4.252 2.226 1.00 0.00 O ATOM 204 CB CYS A 12 1.743 5.543 0.188 1.00 0.00 C ATOM 205 SG CYS A 12 1.039 6.932 -0.767 1.00 0.00 S ATOM 0 H CYS A 12 3.406 7.036 1.652 1.00 0.00 H new ATOM 0 HA CYS A 12 0.719 5.859 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.766 5.371 -0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.177 4.639 -0.039 1.00 0.00 H new ATOM 210 N TYR A 13 1.552 3.850 3.187 1.00 0.00 N ATOM 211 CA TYR A 13 2.020 2.677 3.910 1.00 0.00 C ATOM 212 C TYR A 13 1.048 1.511 3.743 1.00 0.00 C ATOM 213 O TYR A 13 -0.130 1.709 3.444 1.00 0.00 O ATOM 214 CB TYR A 13 2.191 3.003 5.395 1.00 0.00 C ATOM 215 CG TYR A 13 3.602 3.396 5.771 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.216 4.498 5.188 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.320 2.666 6.711 1.00 0.00 C ATOM 218 CE1 TYR A 13 5.506 4.860 5.529 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.610 3.021 7.057 1.00 0.00 C ATOM 220 CZ TYR A 13 6.198 4.118 6.465 1.00 0.00 C ATOM 221 OH TYR A 13 7.481 4.475 6.807 1.00 0.00 O ATOM 0 H TYR A 13 0.570 4.078 3.340 1.00 0.00 H new ATOM 0 HA TYR A 13 2.985 2.386 3.495 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.514 3.815 5.660 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.895 2.136 5.985 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.677 5.081 4.456 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.862 1.807 7.179 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.970 5.718 5.066 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.155 2.442 7.788 1.00 0.00 H new ATOM 0 HH TYR A 13 7.826 3.851 7.479 1.00 0.00 H new