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 94:sc= 0.781 USER MOD Single : A 13 TYR OH : rot 93:sc= -1.81! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.868 1.928 -0.874 1.00 0.00 N ATOM 115 CA VAL A 6 -4.899 2.898 0.211 1.00 0.00 C ATOM 116 C VAL A 6 -4.054 4.118 -0.124 1.00 0.00 C ATOM 117 O VAL A 6 -4.576 5.124 -0.589 1.00 0.00 O ATOM 118 CB VAL A 6 -4.436 2.249 1.547 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.162 3.290 2.626 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.477 1.253 2.031 1.00 0.00 C ATOM 0 HA VAL A 6 -5.930 3.230 0.337 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.498 1.729 1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.842 2.791 3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.377 3.967 2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.071 3.858 2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.144 0.804 2.967 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.425 1.767 2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.610 0.473 1.282 1.00 0.00 H new ATOM 130 N TYR A 7 -2.755 3.987 0.097 1.00 0.00 N ATOM 131 CA TYR A 7 -1.761 5.035 -0.177 1.00 0.00 C ATOM 132 C TYR A 7 -2.335 6.455 -0.210 1.00 0.00 C ATOM 133 O TYR A 7 -1.899 7.333 0.535 1.00 0.00 O ATOM 134 CB TYR A 7 -1.046 4.707 -1.496 1.00 0.00 C ATOM 135 CG TYR A 7 -1.314 5.659 -2.651 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.532 5.638 -3.332 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.345 6.565 -3.070 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.770 6.491 -4.394 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.581 7.422 -4.128 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.793 7.381 -4.786 1.00 0.00 C ATOM 141 OH TYR A 7 -2.027 8.232 -5.842 1.00 0.00 O ATOM 0 H TYR A 7 -2.345 3.135 0.480 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.058 5.034 0.656 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.028 4.686 -1.309 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.336 3.702 -1.804 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.301 4.945 -3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.607 6.599 -2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.716 6.460 -4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.181 8.122 -4.439 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.239 8.795 -5.989 1.00 0.00 H new ATOM 151 N TYR A 8 -3.287 6.657 -1.102 1.00 0.00 N ATOM 152 CA TYR A 8 -3.943 7.941 -1.316 1.00 0.00 C ATOM 153 C TYR A 8 -2.951 9.087 -1.114 1.00 0.00 C ATOM 154 O TYR A 8 -1.890 9.084 -1.735 1.00 0.00 O ATOM 155 CB TYR A 8 -5.182 8.046 -0.427 1.00 0.00 C ATOM 156 CG TYR A 8 -5.019 7.465 0.968 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.112 7.998 1.878 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.784 6.378 1.370 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.972 7.460 3.143 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.651 5.838 2.633 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.745 6.382 3.516 1.00 0.00 C ATOM 162 OH TYR A 8 -4.608 5.846 4.777 1.00 0.00 O ATOM 0 H TYR A 8 -3.636 5.919 -1.713 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.288 8.016 -2.347 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.459 9.096 -0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.010 7.539 -0.922 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.508 8.846 1.591 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.496 5.947 0.682 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.260 7.883 3.836 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.255 4.992 2.928 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.226 5.092 4.881 1.00 0.00 H new ATOM 172 N ARG A 9 -3.250 10.041 -0.238 1.00 0.00 N ATOM 173 CA ARG A 9 -2.312 11.122 0.019 1.00 0.00 C ATOM 174 C ARG A 9 -1.158 10.561 0.840 1.00 0.00 C ATOM 175 O ARG A 9 -0.892 11.013 1.953 1.00 0.00 O ATOM 176 CB ARG A 9 -2.999 12.266 0.771 1.00 0.00 C ATOM 177 CG ARG A 9 -3.514 11.866 2.146 1.00 0.00 C ATOM 178 CD ARG A 9 -4.660 12.757 2.596 1.00 0.00 C ATOM 179 NE ARG A 9 -4.608 13.031 4.030 1.00 0.00 N ATOM 180 CZ ARG A 9 -5.647 13.463 4.742 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.820 13.670 4.159 1.00 0.00 N ATOM 182 NH2 ARG A 9 -5.511 13.687 6.043 1.00 0.00 N ATOM 0 H ARG A 9 -4.118 10.087 0.296 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.941 11.525 -0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.296 13.092 0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.832 12.635 0.173 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.847 10.828 2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.702 11.924 2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.626 13.697 2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.609 12.279 2.352 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.723 12.883 4.515 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.930 13.498 3.160 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.612 14.001 4.710 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.611 13.528 6.497 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.306 14.018 6.589 1.00 0.00 H new ATOM 196 N GLY A 10 -0.509 9.533 0.295 1.00 0.00 N ATOM 197 CA GLY A 10 0.568 8.881 0.998 1.00 0.00 C ATOM 198 C GLY A 10 1.758 8.547 0.136 1.00 0.00 C ATOM 199 O GLY A 10 2.549 9.420 -0.219 1.00 0.00 O ATOM 0 H GLY A 10 -0.716 9.144 -0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.895 9.524 1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.190 7.963 1.447 1.00 0.00 H new ATOM 203 N ILE A 11 1.888 7.260 -0.178 1.00 0.00 N ATOM 204 CA ILE A 11 2.994 6.756 -0.978 1.00 0.00 C ATOM 205 C ILE A 11 3.023 5.231 -0.962 1.00 0.00 C ATOM 206 O ILE A 11 3.852 4.622 -0.292 1.00 0.00 O ATOM 207 CB ILE A 11 4.354 7.303 -0.471 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.419 7.198 -1.569 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.817 6.595 0.798 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.384 5.887 -2.325 1.00 0.00 C ATOM 0 H ILE A 11 1.228 6.540 0.116 1.00 0.00 H new ATOM 0 HA ILE A 11 2.838 7.102 -2.000 1.00 0.00 H new ATOM 0 HB ILE A 11 4.210 8.354 -0.221 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.284 8.018 -2.274 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.405 7.323 -1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.773 7.009 1.118 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.077 6.739 1.586 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.932 5.530 0.599 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.165 5.884 -3.085 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.550 5.063 -1.632 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.412 5.769 -2.803 1.00 0.00 H new ATOM 222 N TYR A 12 2.105 4.624 -1.701 1.00 0.00 N ATOM 223 CA TYR A 12 2.000 3.165 -1.783 1.00 0.00 C ATOM 224 C TYR A 12 3.051 2.486 -0.917 1.00 0.00 C ATOM 225 O TYR A 12 4.195 2.285 -1.327 1.00 0.00 O ATOM 226 CB TYR A 12 2.106 2.703 -3.234 1.00 0.00 C ATOM 227 CG TYR A 12 0.864 3.016 -4.028 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.364 2.498 -3.643 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.913 3.833 -5.149 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.512 2.786 -4.349 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.234 4.127 -5.865 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.444 3.601 -5.462 1.00 0.00 C ATOM 233 OH TYR A 12 -2.587 3.890 -6.170 1.00 0.00 O ATOM 0 H TYR A 12 1.412 5.122 -2.260 1.00 0.00 H new ATOM 0 HA TYR A 12 1.022 2.874 -1.400 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.965 3.183 -3.704 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.288 1.629 -3.258 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.421 1.858 -2.775 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.859 4.245 -5.467 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.460 2.376 -4.033 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.182 4.765 -6.735 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.966 4.735 -5.849 1.00 0.00 H new ATOM 243 N TYR A 13 2.646 2.189 0.303 1.00 0.00 N ATOM 244 CA TYR A 13 3.518 1.586 1.300 1.00 0.00 C ATOM 245 C TYR A 13 3.742 0.097 1.046 1.00 0.00 C ATOM 246 O TYR A 13 4.846 -0.329 0.711 1.00 0.00 O ATOM 247 CB TYR A 13 2.911 1.796 2.684 1.00 0.00 C ATOM 248 CG TYR A 13 2.058 3.032 2.740 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.528 4.230 2.213 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.777 3.007 3.280 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.756 5.356 2.232 1.00 0.00 C ATOM 252 CE2 TYR A 13 -0.003 4.142 3.302 1.00 0.00 C ATOM 253 CZ TYR A 13 0.489 5.317 2.778 1.00 0.00 C ATOM 254 OH TYR A 13 -0.287 6.451 2.798 1.00 0.00 O ATOM 0 H TYR A 13 1.697 2.359 0.635 1.00 0.00 H new ATOM 0 HA TYR A 13 4.492 2.071 1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.310 0.927 2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.709 1.872 3.423 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.518 4.270 1.783 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.388 2.085 3.688 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.137 6.278 1.819 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.995 4.111 3.728 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.859 6.470 2.002 1.00 0.00 H new