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= -0.0484 USER MOD ----------------------------------------------------------------- ATOM 103 N VAL A 6 -2.057 0.645 2.307 1.00 0.00 N ATOM 104 CA VAL A 6 -2.944 1.709 1.846 1.00 0.00 C ATOM 105 C VAL A 6 -2.213 3.054 1.793 1.00 0.00 C ATOM 106 O VAL A 6 -1.017 3.128 2.060 1.00 0.00 O ATOM 107 CB VAL A 6 -4.193 1.818 2.756 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.941 2.742 3.944 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.406 2.281 1.960 1.00 0.00 C ATOM 0 HA VAL A 6 -3.268 1.454 0.837 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.400 0.823 3.149 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.838 2.795 4.561 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.114 2.353 4.539 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.690 3.739 3.583 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.270 2.350 2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.203 3.259 1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.614 1.566 1.164 1.00 0.00 H new ATOM 119 N CYS A 7 -2.940 4.112 1.443 1.00 0.00 N ATOM 120 CA CYS A 7 -2.356 5.445 1.355 1.00 0.00 C ATOM 121 C CYS A 7 -3.154 6.444 2.187 1.00 0.00 C ATOM 122 O CYS A 7 -4.372 6.319 2.320 1.00 0.00 O ATOM 123 CB CYS A 7 -2.303 5.908 -0.103 1.00 0.00 C ATOM 124 SG CYS A 7 -0.838 5.332 -1.021 1.00 0.00 S ATOM 0 H CYS A 7 -3.934 4.071 1.216 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.342 5.396 1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.199 5.558 -0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.327 6.997 -0.127 1.00 0.00 H new ATOM 129 N TYR A 8 -2.465 7.437 2.741 1.00 0.00 N ATOM 130 CA TYR A 8 -3.119 8.455 3.555 1.00 0.00 C ATOM 131 C TYR A 8 -2.338 9.767 3.532 1.00 0.00 C ATOM 132 O TYR A 8 -1.434 9.948 2.715 1.00 0.00 O ATOM 133 CB TYR A 8 -3.287 7.961 4.996 1.00 0.00 C ATOM 134 CG TYR A 8 -4.729 7.874 5.442 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.495 6.750 5.158 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.325 8.914 6.145 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.814 6.664 5.564 1.00 0.00 C ATOM 138 CE2 TYR A 8 -6.643 8.835 6.553 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.383 7.710 6.260 1.00 0.00 C ATOM 140 OH TYR A 8 -8.695 7.627 6.666 1.00 0.00 O ATOM 0 H TYR A 8 -1.457 7.558 2.641 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.105 8.642 3.129 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.826 6.978 5.090 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.748 8.631 5.666 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.053 5.930 4.611 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.749 9.798 6.376 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.395 5.783 5.337 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.091 9.652 7.099 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.942 8.446 7.145 1.00 0.00 H new ATOM 150 N ARG A 9 -2.709 10.681 4.432 1.00 0.00 N ATOM 151 CA ARG A 9 -2.075 12.000 4.538 1.00 0.00 C ATOM 152 C ARG A 9 -0.606 11.986 4.100 1.00 0.00 C ATOM 153 O ARG A 9 -0.298 12.241 2.936 1.00 0.00 O ATOM 154 CB ARG A 9 -2.199 12.526 5.972 1.00 0.00 C ATOM 155 CG ARG A 9 -1.481 13.846 6.207 1.00 0.00 C ATOM 156 CD ARG A 9 -1.921 14.906 5.210 1.00 0.00 C ATOM 157 NE ARG A 9 -3.338 15.232 5.347 1.00 0.00 N ATOM 158 CZ ARG A 9 -3.845 15.914 6.372 1.00 0.00 C ATOM 159 NH1 ARG A 9 -3.055 16.343 7.349 1.00 0.00 N ATOM 160 NH2 ARG A 9 -5.146 16.165 6.422 1.00 0.00 N ATOM 0 H ARG A 9 -3.457 10.529 5.108 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.601 12.667 3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.255 12.650 6.213 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.800 11.779 6.659 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.680 14.194 7.221 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.404 13.695 6.127 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.326 15.808 5.354 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.726 14.554 4.197 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.976 14.919 4.615 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.054 16.151 7.317 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.449 16.865 8.132 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.758 15.836 5.675 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.535 16.687 7.207 1.00 0.00 H new ATOM 174 N GLY A 10 0.300 11.701 5.035 1.00 0.00 N ATOM 175 CA GLY A 10 1.714 11.681 4.709 1.00 0.00 C ATOM 176 C GLY A 10 2.322 10.298 4.813 1.00 0.00 C ATOM 177 O GLY A 10 3.452 10.145 5.275 1.00 0.00 O ATOM 0 H GLY A 10 0.079 11.485 6.007 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.854 12.059 3.696 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.246 12.358 5.378 1.00 0.00 H new ATOM 181 N ILE A 11 1.578 9.288 4.376 1.00 0.00 N ATOM 182 CA ILE A 11 2.063 7.914 4.422 1.00 0.00 C ATOM 183 C ILE A 11 1.377 7.052 3.371 1.00 0.00 C ATOM 184 O ILE A 11 0.438 6.316 3.671 1.00 0.00 O ATOM 185 CB ILE A 11 1.857 7.266 5.808 1.00 0.00 C ATOM 186 CG1 ILE A 11 0.578 7.775 6.480 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.064 7.522 6.695 1.00 0.00 C ATOM 188 CD1 ILE A 11 -0.626 6.904 6.207 1.00 0.00 C ATOM 0 H ILE A 11 0.641 9.394 3.988 1.00 0.00 H new ATOM 0 HA ILE A 11 3.132 7.965 4.217 1.00 0.00 H new ATOM 0 HB ILE A 11 1.749 6.191 5.662 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.739 7.833 7.556 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.372 8.788 6.133 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.904 7.059 7.669 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.953 7.095 6.232 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.201 8.596 6.822 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.498 7.320 6.712 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.812 6.866 5.134 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.438 5.897 6.579 1.00 0.00 H new ATOM 200 N CYS A 12 1.856 7.141 2.135 1.00 0.00 N ATOM 201 CA CYS A 12 1.287 6.361 1.047 1.00 0.00 C ATOM 202 C CYS A 12 1.822 4.935 1.073 1.00 0.00 C ATOM 203 O CYS A 12 2.656 4.555 0.250 1.00 0.00 O ATOM 204 CB CYS A 12 1.589 7.017 -0.302 1.00 0.00 C ATOM 205 SG CYS A 12 0.171 7.042 -1.449 1.00 0.00 S ATOM 0 H CYS A 12 2.633 7.743 1.864 1.00 0.00 H new ATOM 0 HA CYS A 12 0.206 6.328 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.922 8.041 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.416 6.488 -0.775 1.00 0.00 H new ATOM 210 N TYR A 13 1.342 4.148 2.031 1.00 0.00 N ATOM 211 CA TYR A 13 1.776 2.765 2.168 1.00 0.00 C ATOM 212 C TYR A 13 1.285 1.914 0.999 1.00 0.00 C ATOM 213 O TYR A 13 0.358 1.116 1.143 1.00 0.00 O ATOM 214 CB TYR A 13 1.287 2.175 3.496 1.00 0.00 C ATOM 215 CG TYR A 13 1.858 2.848 4.730 1.00 0.00 C ATOM 216 CD1 TYR A 13 2.878 3.792 4.641 1.00 0.00 C ATOM 217 CD2 TYR A 13 1.373 2.529 5.992 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.394 4.394 5.772 1.00 0.00 C ATOM 219 CE2 TYR A 13 1.884 3.128 7.126 1.00 0.00 C ATOM 220 CZ TYR A 13 2.893 4.059 7.013 1.00 0.00 C ATOM 221 OH TYR A 13 3.404 4.656 8.142 1.00 0.00 O ATOM 0 H TYR A 13 0.653 4.445 2.722 1.00 0.00 H new ATOM 0 HA TYR A 13 2.866 2.756 2.160 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.200 2.242 3.531 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.542 1.116 3.524 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.272 4.058 3.671 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.582 1.800 6.088 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.186 5.123 5.685 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.494 2.867 8.099 1.00 0.00 H new ATOM 0 HH TYR A 13 2.941 4.310 8.933 1.00 0.00 H new