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 -50:sc= -2.52! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -3.637 1.729 -0.779 1.00 0.00 N ATOM 115 CA VAL A 6 -3.768 2.515 0.447 1.00 0.00 C ATOM 116 C VAL A 6 -2.685 3.557 0.560 1.00 0.00 C ATOM 117 O VAL A 6 -1.588 3.285 1.051 1.00 0.00 O ATOM 118 CB VAL A 6 -3.682 1.639 1.682 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.998 2.434 2.941 1.00 0.00 C ATOM 120 CG2 VAL A 6 -4.598 0.445 1.548 1.00 0.00 C ATOM 0 HA VAL A 6 -4.745 2.994 0.390 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.658 1.275 1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.929 1.781 3.811 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.285 3.252 3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.007 2.840 2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.524 -0.173 2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.626 0.787 1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.306 -0.142 0.677 1.00 0.00 H new ATOM 130 N TYR A 7 -2.989 4.734 0.093 1.00 0.00 N ATOM 131 CA TYR A 7 -2.033 5.808 0.125 1.00 0.00 C ATOM 132 C TYR A 7 -2.709 7.144 0.018 1.00 0.00 C ATOM 133 O TYR A 7 -2.278 8.124 0.612 1.00 0.00 O ATOM 134 CB TYR A 7 -1.079 5.617 -1.036 1.00 0.00 C ATOM 135 CG TYR A 7 -1.270 6.593 -2.205 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.496 6.735 -2.865 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.206 7.362 -2.662 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.641 7.603 -3.930 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.348 8.237 -3.722 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.566 8.352 -4.354 1.00 0.00 C ATOM 141 OH TYR A 7 -1.707 9.217 -5.414 1.00 0.00 O ATOM 0 H TYR A 7 -3.892 4.976 -0.315 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.497 5.789 1.074 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.058 5.713 -0.666 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.188 4.599 -1.411 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.345 6.155 -2.535 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.755 7.273 -2.177 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.595 7.694 -4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.493 8.828 -4.053 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.854 9.669 -5.583 1.00 0.00 H new ATOM 151 N TYR A 8 -3.763 7.163 -0.767 1.00 0.00 N ATOM 152 CA TYR A 8 -4.522 8.365 -1.017 1.00 0.00 C ATOM 153 C TYR A 8 -3.571 9.518 -1.334 1.00 0.00 C ATOM 154 O TYR A 8 -3.236 9.765 -2.491 1.00 0.00 O ATOM 155 CB TYR A 8 -5.399 8.643 0.186 1.00 0.00 C ATOM 156 CG TYR A 8 -4.954 7.920 1.449 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.295 6.588 1.656 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.173 8.551 2.415 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.879 5.907 2.785 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.752 7.875 3.545 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.106 6.555 3.726 1.00 0.00 C ATOM 162 OH TYR A 8 -3.687 5.881 4.850 1.00 0.00 O ATOM 0 H TYR A 8 -4.119 6.339 -1.252 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.171 8.245 -1.884 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.409 9.716 0.377 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.423 8.351 -0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.897 6.075 0.920 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.892 9.585 2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.158 4.874 2.929 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.147 8.380 4.284 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.151 6.481 5.410 1.00 0.00 H new ATOM 172 N ARG A 9 -3.091 10.165 -0.297 1.00 0.00 N ATOM 173 CA ARG A 9 -2.118 11.229 -0.429 1.00 0.00 C ATOM 174 C ARG A 9 -0.898 10.828 0.384 1.00 0.00 C ATOM 175 O ARG A 9 -0.309 11.630 1.109 1.00 0.00 O ATOM 176 CB ARG A 9 -2.695 12.555 0.067 1.00 0.00 C ATOM 177 CG ARG A 9 -3.409 12.445 1.404 1.00 0.00 C ATOM 178 CD ARG A 9 -4.164 13.722 1.741 1.00 0.00 C ATOM 179 NE ARG A 9 -5.010 14.167 0.635 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.223 13.679 0.385 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.734 12.722 1.152 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.927 14.145 -0.636 1.00 0.00 N ATOM 0 H ARG A 9 -3.364 9.969 0.666 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.846 11.374 -1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.888 13.283 0.154 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.392 12.939 -0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.105 11.606 1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.683 12.233 2.189 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.780 13.556 2.625 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.452 14.508 1.992 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.649 14.895 0.018 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.196 12.357 1.938 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.664 12.353 0.955 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.540 14.878 -1.231 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.856 13.771 -0.828 1.00 0.00 H new ATOM 196 N GLY A 10 -0.570 9.542 0.277 1.00 0.00 N ATOM 197 CA GLY A 10 0.528 8.967 1.015 1.00 0.00 C ATOM 198 C GLY A 10 1.640 8.451 0.132 1.00 0.00 C ATOM 199 O GLY A 10 2.472 9.223 -0.342 1.00 0.00 O ATOM 0 H GLY A 10 -1.062 8.880 -0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.932 9.718 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.154 8.149 1.630 1.00 0.00 H new ATOM 203 N ILE A 11 1.649 7.136 -0.093 1.00 0.00 N ATOM 204 CA ILE A 11 2.676 6.516 -0.932 1.00 0.00 C ATOM 205 C ILE A 11 2.568 4.991 -1.008 1.00 0.00 C ATOM 206 O ILE A 11 3.442 4.277 -0.532 1.00 0.00 O ATOM 207 CB ILE A 11 4.108 6.913 -0.486 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.086 6.730 -1.655 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.592 6.160 0.752 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.715 5.589 -2.587 1.00 0.00 C ATOM 0 H ILE A 11 0.964 6.485 0.290 1.00 0.00 H new ATOM 0 HA ILE A 11 2.490 6.907 -1.932 1.00 0.00 H new ATOM 0 HB ILE A 11 4.071 7.963 -0.197 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.131 7.656 -2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.085 6.553 -1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.600 6.488 1.006 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.922 6.364 1.587 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.600 5.090 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.451 5.520 -3.388 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.698 4.653 -2.028 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.729 5.774 -3.014 1.00 0.00 H new ATOM 222 N TYR A 12 1.522 4.505 -1.660 1.00 0.00 N ATOM 223 CA TYR A 12 1.312 3.056 -1.847 1.00 0.00 C ATOM 224 C TYR A 12 2.295 2.230 -1.020 1.00 0.00 C ATOM 225 O TYR A 12 3.450 2.052 -1.411 1.00 0.00 O ATOM 226 CB TYR A 12 1.474 2.685 -3.323 1.00 0.00 C ATOM 227 CG TYR A 12 0.232 2.898 -4.154 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.578 4.001 -3.945 1.00 0.00 C ATOM 229 CD2 TYR A 12 -0.125 1.996 -5.146 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.716 4.203 -4.705 1.00 0.00 C ATOM 231 CE2 TYR A 12 -1.260 2.189 -5.910 1.00 0.00 C ATOM 232 CZ TYR A 12 -2.054 3.295 -5.685 1.00 0.00 C ATOM 233 OH TYR A 12 -3.184 3.493 -6.444 1.00 0.00 O ATOM 0 H TYR A 12 0.795 5.088 -2.075 1.00 0.00 H new ATOM 0 HA TYR A 12 0.300 2.831 -1.511 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.287 3.274 -3.747 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.769 1.638 -3.393 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.318 4.714 -3.177 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.494 1.129 -5.324 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.337 5.069 -4.531 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.524 1.478 -6.679 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.277 2.762 -7.090 1.00 0.00 H new ATOM 243 N TYR A 13 1.848 1.751 0.130 1.00 0.00 N ATOM 244 CA TYR A 13 2.711 0.977 1.013 1.00 0.00 C ATOM 245 C TYR A 13 2.547 -0.523 0.785 1.00 0.00 C ATOM 246 O TYR A 13 2.791 -1.327 1.685 1.00 0.00 O ATOM 247 CB TYR A 13 2.410 1.327 2.469 1.00 0.00 C ATOM 248 CG TYR A 13 1.878 2.726 2.610 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.441 3.763 1.881 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.798 3.010 3.431 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.959 5.029 1.963 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.298 4.292 3.519 1.00 0.00 C ATOM 253 CZ TYR A 13 0.881 5.301 2.781 1.00 0.00 C ATOM 254 OH TYR A 13 0.389 6.581 2.869 1.00 0.00 O ATOM 0 H TYR A 13 0.897 1.883 0.474 1.00 0.00 H new ATOM 0 HA TYR A 13 3.745 1.234 0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.684 0.620 2.870 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.318 1.222 3.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.281 3.559 1.234 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.343 2.219 4.008 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.418 5.821 1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.544 4.505 4.161 1.00 0.00 H new ATOM 0 HH TYR A 13 1.126 7.203 3.044 1.00 0.00 H new