USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 72 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -61:sc= -0.978 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.194 2.014 -0.749 1.00 0.00 N ATOM 115 CA VAL A 6 -4.715 2.768 0.390 1.00 0.00 C ATOM 116 C VAL A 6 -3.944 4.049 0.615 1.00 0.00 C ATOM 117 O VAL A 6 -4.358 4.898 1.383 1.00 0.00 O ATOM 118 CB VAL A 6 -4.596 1.966 1.686 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.225 2.719 2.852 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.211 0.593 1.545 1.00 0.00 C ATOM 0 HA VAL A 6 -5.757 2.981 0.150 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.534 1.836 1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.127 2.127 3.762 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.718 3.675 2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.281 2.894 2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.109 0.050 2.485 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.268 0.691 1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.701 0.045 0.752 1.00 0.00 H new ATOM 130 N TYR A 7 -2.808 4.166 -0.021 1.00 0.00 N ATOM 131 CA TYR A 7 -1.960 5.328 0.144 1.00 0.00 C ATOM 132 C TYR A 7 -2.719 6.649 0.038 1.00 0.00 C ATOM 133 O TYR A 7 -2.218 7.679 0.468 1.00 0.00 O ATOM 134 CB TYR A 7 -0.867 5.259 -0.910 1.00 0.00 C ATOM 135 CG TYR A 7 -1.083 6.149 -2.131 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.353 6.352 -2.683 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.005 6.783 -2.737 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.526 7.157 -3.795 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.175 7.585 -3.849 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.435 7.767 -4.375 1.00 0.00 C ATOM 141 OH TYR A 7 -1.606 8.567 -5.482 1.00 0.00 O ATOM 0 H TYR A 7 -2.442 3.465 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.543 5.308 1.151 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.081 5.531 -0.446 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.773 4.226 -1.245 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.211 5.873 -2.234 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.986 6.646 -2.330 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.513 7.307 -4.207 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.677 8.068 -4.304 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.738 8.922 -5.767 1.00 0.00 H new ATOM 151 N TYR A 8 -3.894 6.614 -0.587 1.00 0.00 N ATOM 152 CA TYR A 8 -4.684 7.814 -0.817 1.00 0.00 C ATOM 153 C TYR A 8 -3.802 8.961 -1.321 1.00 0.00 C ATOM 154 O TYR A 8 -3.746 9.235 -2.520 1.00 0.00 O ATOM 155 CB TYR A 8 -5.469 8.242 0.421 1.00 0.00 C ATOM 156 CG TYR A 8 -5.030 7.629 1.741 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.930 8.120 2.434 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.732 6.567 2.303 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.535 7.570 3.634 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.342 6.010 3.509 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.242 6.514 4.169 1.00 0.00 C ATOM 162 OH TYR A 8 -3.853 5.963 5.370 1.00 0.00 O ATOM 0 H TYR A 8 -4.320 5.759 -0.944 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.413 7.568 -1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.405 9.327 0.509 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.519 7.997 0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.373 8.950 2.024 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.596 6.171 1.790 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.675 7.965 4.154 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.897 5.185 3.930 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.459 5.229 5.605 1.00 0.00 H new ATOM 172 N ARG A 9 -3.109 9.615 -0.399 1.00 0.00 N ATOM 173 CA ARG A 9 -2.219 10.716 -0.729 1.00 0.00 C ATOM 174 C ARG A 9 -0.885 10.559 -0.004 1.00 0.00 C ATOM 175 O ARG A 9 -0.279 11.542 0.420 1.00 0.00 O ATOM 176 CB ARG A 9 -2.868 12.040 -0.332 1.00 0.00 C ATOM 177 CG ARG A 9 -3.267 12.094 1.136 1.00 0.00 C ATOM 178 CD ARG A 9 -2.327 12.979 1.942 1.00 0.00 C ATOM 179 NE ARG A 9 -1.895 12.332 3.177 1.00 0.00 N ATOM 180 CZ ARG A 9 -1.419 12.989 4.233 1.00 0.00 C ATOM 181 NH1 ARG A 9 -1.310 14.312 4.206 1.00 0.00 N ATOM 182 NH2 ARG A 9 -1.050 12.323 5.318 1.00 0.00 N ATOM 0 H ARG A 9 -3.149 9.397 0.597 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.037 10.708 -1.804 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.176 12.855 -0.544 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.752 12.204 -0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.286 12.471 1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.264 11.086 1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.454 13.227 1.338 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.827 13.918 2.180 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.962 11.316 3.235 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.592 14.830 3.374 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.945 14.810 5.018 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.131 11.307 5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.685 12.827 6.126 1.00 0.00 H new ATOM 196 N GLY A 10 -0.442 9.314 0.149 1.00 0.00 N ATOM 197 CA GLY A 10 0.808 9.043 0.837 1.00 0.00 C ATOM 198 C GLY A 10 1.859 8.431 -0.069 1.00 0.00 C ATOM 199 O GLY A 10 2.516 9.141 -0.830 1.00 0.00 O ATOM 0 H GLY A 10 -0.929 8.485 -0.193 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.194 9.971 1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.619 8.369 1.672 1.00 0.00 H new ATOM 203 N ILE A 11 2.019 7.111 0.008 1.00 0.00 N ATOM 204 CA ILE A 11 3.000 6.419 -0.818 1.00 0.00 C ATOM 205 C ILE A 11 2.932 4.891 -0.663 1.00 0.00 C ATOM 206 O ILE A 11 3.777 4.286 -0.028 1.00 0.00 O ATOM 207 CB ILE A 11 4.439 6.932 -0.542 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.361 6.544 -1.696 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.004 6.433 0.784 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.344 5.065 -1.984 1.00 0.00 C ATOM 0 H ILE A 11 1.485 6.505 0.630 1.00 0.00 H new ATOM 0 HA ILE A 11 2.744 6.650 -1.852 1.00 0.00 H new ATOM 0 HB ILE A 11 4.383 8.018 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.062 7.088 -2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.380 6.852 -1.461 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.012 6.825 0.921 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.368 6.773 1.601 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.036 5.343 0.779 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.017 4.848 -2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.670 4.518 -1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.332 4.757 -2.248 1.00 0.00 H new ATOM 222 N TYR A 12 1.932 4.287 -1.296 1.00 0.00 N ATOM 223 CA TYR A 12 1.723 2.824 -1.297 1.00 0.00 C ATOM 224 C TYR A 12 2.296 2.103 -0.072 1.00 0.00 C ATOM 225 O TYR A 12 1.550 1.462 0.667 1.00 0.00 O ATOM 226 CB TYR A 12 2.303 2.219 -2.576 1.00 0.00 C ATOM 227 CG TYR A 12 1.368 2.330 -3.757 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.414 3.335 -3.809 1.00 0.00 C ATOM 229 CD2 TYR A 12 1.425 1.424 -4.806 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.459 3.438 -4.871 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.559 1.521 -5.878 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.383 2.529 -5.906 1.00 0.00 C ATOM 233 OH TYR A 12 -1.251 2.627 -6.969 1.00 0.00 O ATOM 0 H TYR A 12 1.230 4.796 -1.832 1.00 0.00 H new ATOM 0 HA TYR A 12 0.644 2.675 -1.253 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.242 2.719 -2.815 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.536 1.169 -2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.354 4.051 -3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.158 0.631 -4.784 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.198 4.225 -4.893 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.619 0.811 -6.690 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.063 1.911 -7.612 1.00 0.00 H new ATOM 243 N TYR A 13 3.613 2.203 0.135 1.00 0.00 N ATOM 244 CA TYR A 13 4.288 1.562 1.275 1.00 0.00 C ATOM 245 C TYR A 13 4.720 0.137 0.926 1.00 0.00 C ATOM 246 O TYR A 13 5.016 -0.152 -0.233 1.00 0.00 O ATOM 247 CB TYR A 13 3.390 1.594 2.529 1.00 0.00 C ATOM 248 CG TYR A 13 2.571 2.859 2.603 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.137 4.067 2.231 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.233 2.849 2.989 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.414 5.222 2.241 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.495 4.016 3.000 1.00 0.00 C ATOM 253 CZ TYR A 13 1.089 5.202 2.622 1.00 0.00 C ATOM 254 OH TYR A 13 0.359 6.368 2.631 1.00 0.00 O ATOM 0 H TYR A 13 4.240 2.726 -0.476 1.00 0.00 H new ATOM 0 HA TYR A 13 5.191 2.128 1.501 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.725 0.731 2.521 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.010 1.510 3.422 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.173 4.094 1.927 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.768 1.919 3.283 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.879 6.153 1.951 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.542 4.000 3.303 1.00 0.00 H new ATOM 0 HH TYR A 13 0.763 7.002 3.259 1.00 0.00 H new