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 180:sc= -1.32 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.124 2.079 -0.548 1.00 0.00 N ATOM 115 CA VAL A 6 -4.665 2.871 0.551 1.00 0.00 C ATOM 116 C VAL A 6 -3.875 4.148 0.749 1.00 0.00 C ATOM 117 O VAL A 6 -4.252 5.011 1.525 1.00 0.00 O ATOM 118 CB VAL A 6 -4.589 2.105 1.867 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.296 2.862 2.983 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.148 0.702 1.730 1.00 0.00 C ATOM 0 HA VAL A 6 -5.699 3.093 0.287 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.535 2.016 2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.226 2.293 3.910 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.824 3.835 3.118 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.345 3.001 2.721 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.077 0.187 2.688 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.193 0.755 1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.577 0.154 0.980 1.00 0.00 H new ATOM 130 N TYR A 7 -2.764 4.248 0.069 1.00 0.00 N ATOM 131 CA TYR A 7 -1.906 5.404 0.184 1.00 0.00 C ATOM 132 C TYR A 7 -2.663 6.697 -0.054 1.00 0.00 C ATOM 133 O TYR A 7 -2.272 7.751 0.419 1.00 0.00 O ATOM 134 CB TYR A 7 -0.804 5.255 -0.845 1.00 0.00 C ATOM 135 CG TYR A 7 -0.976 6.081 -2.128 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.192 6.132 -2.823 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.092 6.808 -2.650 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.324 6.875 -3.981 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.039 7.547 -3.809 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.245 7.577 -4.470 1.00 0.00 C ATOM 141 OH TYR A 7 -1.374 8.315 -5.623 1.00 0.00 O ATOM 0 H TYR A 7 -2.427 3.536 -0.578 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.502 5.455 1.195 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.142 5.532 -0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.728 4.203 -1.119 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.041 5.581 -2.447 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.042 6.793 -2.137 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.270 6.905 -4.501 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.804 8.100 -4.196 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.521 8.750 -5.830 1.00 0.00 H new ATOM 151 N TYR A 8 -3.710 6.576 -0.841 1.00 0.00 N ATOM 152 CA TYR A 8 -4.543 7.693 -1.266 1.00 0.00 C ATOM 153 C TYR A 8 -3.700 8.919 -1.613 1.00 0.00 C ATOM 154 O TYR A 8 -3.594 9.309 -2.776 1.00 0.00 O ATOM 155 CB TYR A 8 -5.626 8.022 -0.244 1.00 0.00 C ATOM 156 CG TYR A 8 -5.404 7.494 1.165 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.396 8.001 1.977 1.00 0.00 C ATOM 158 CD2 TYR A 8 -6.213 6.486 1.681 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.193 7.522 3.255 1.00 0.00 C ATOM 160 CE2 TYR A 8 -6.017 5.999 2.963 1.00 0.00 C ATOM 161 CZ TYR A 8 -5.005 6.520 3.744 1.00 0.00 C ATOM 162 OH TYR A 8 -4.807 6.039 5.018 1.00 0.00 O ATOM 0 H TYR A 8 -4.018 5.678 -1.215 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.055 7.381 -2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.729 9.106 -0.191 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.574 7.629 -0.611 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.758 8.787 1.600 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.006 6.077 1.072 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.403 7.929 3.869 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.653 5.216 3.349 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.464 5.337 5.208 1.00 0.00 H new ATOM 172 N ARG A 9 -3.081 9.485 -0.604 1.00 0.00 N ATOM 173 CA ARG A 9 -2.207 10.634 -0.757 1.00 0.00 C ATOM 174 C ARG A 9 -0.996 10.453 0.150 1.00 0.00 C ATOM 175 O ARG A 9 -0.510 11.401 0.768 1.00 0.00 O ATOM 176 CB ARG A 9 -2.956 11.916 -0.399 1.00 0.00 C ATOM 177 CG ARG A 9 -3.385 11.983 1.061 1.00 0.00 C ATOM 178 CD ARG A 9 -4.845 11.590 1.233 1.00 0.00 C ATOM 179 NE ARG A 9 -5.723 12.327 0.327 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.107 13.586 0.525 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.694 14.252 1.596 1.00 0.00 N ATOM 182 NH2 ARG A 9 -6.904 14.182 -0.351 1.00 0.00 N ATOM 0 H ARG A 9 -3.168 9.160 0.359 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.877 10.713 -1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.320 12.773 -0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.839 12.000 -1.033 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.757 11.321 1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.232 12.994 1.440 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.956 10.520 1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.151 11.774 2.263 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.062 11.848 -0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.079 13.799 2.272 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.991 15.217 1.743 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.223 13.676 -1.177 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.198 15.147 -0.199 1.00 0.00 H new ATOM 196 N GLY A 10 -0.542 9.206 0.243 1.00 0.00 N ATOM 197 CA GLY A 10 0.579 8.872 1.095 1.00 0.00 C ATOM 198 C GLY A 10 1.796 8.398 0.326 1.00 0.00 C ATOM 199 O GLY A 10 2.681 9.195 0.022 1.00 0.00 O ATOM 0 H GLY A 10 -0.938 8.415 -0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.850 9.746 1.687 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.275 8.094 1.796 1.00 0.00 H new ATOM 203 N ILE A 11 1.842 7.095 0.013 1.00 0.00 N ATOM 204 CA ILE A 11 2.977 6.517 -0.725 1.00 0.00 C ATOM 205 C ILE A 11 2.951 4.972 -0.726 1.00 0.00 C ATOM 206 O ILE A 11 3.887 4.316 -0.297 1.00 0.00 O ATOM 207 CB ILE A 11 4.338 7.062 -0.190 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.409 6.965 -1.272 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.806 6.374 1.088 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.568 5.570 -1.808 1.00 0.00 C ATOM 0 H ILE A 11 1.113 6.425 0.257 1.00 0.00 H new ATOM 0 HA ILE A 11 2.873 6.834 -1.763 1.00 0.00 H new ATOM 0 HB ILE A 11 4.172 8.108 0.069 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.154 7.638 -2.091 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.362 7.304 -0.866 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.758 6.802 1.404 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.064 6.521 1.873 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.931 5.307 0.902 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.343 5.561 -2.574 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.851 4.899 -0.997 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.625 5.237 -2.242 1.00 0.00 H new ATOM 222 N TYR A 12 1.871 4.423 -1.269 1.00 0.00 N ATOM 223 CA TYR A 12 1.655 2.974 -1.405 1.00 0.00 C ATOM 224 C TYR A 12 2.164 2.142 -0.243 1.00 0.00 C ATOM 225 O TYR A 12 1.373 1.494 0.443 1.00 0.00 O ATOM 226 CB TYR A 12 2.245 2.489 -2.723 1.00 0.00 C ATOM 227 CG TYR A 12 1.460 2.971 -3.920 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.071 2.935 -3.915 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.100 3.471 -5.044 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.657 3.381 -4.996 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.379 3.921 -6.133 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.001 3.874 -6.104 1.00 0.00 C ATOM 233 OH TYR A 12 -0.723 4.321 -7.187 1.00 0.00 O ATOM 0 H TYR A 12 1.099 4.979 -1.638 1.00 0.00 H new ATOM 0 HA TYR A 12 0.575 2.827 -1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.275 2.835 -2.805 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.273 1.399 -2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.447 2.551 -3.049 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.179 3.509 -5.068 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.736 3.345 -4.976 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.891 4.307 -7.002 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.108 4.637 -7.882 1.00 0.00 H new ATOM 243 N TYR A 13 3.464 2.150 -0.028 1.00 0.00 N ATOM 244 CA TYR A 13 4.082 1.396 1.057 1.00 0.00 C ATOM 245 C TYR A 13 4.419 -0.024 0.616 1.00 0.00 C ATOM 246 O TYR A 13 5.588 -0.375 0.457 1.00 0.00 O ATOM 247 CB TYR A 13 3.200 1.372 2.321 1.00 0.00 C ATOM 248 CG TYR A 13 2.413 2.645 2.507 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.929 3.840 2.052 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.152 2.651 3.085 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.232 5.010 2.160 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.433 3.827 3.200 1.00 0.00 C ATOM 253 CZ TYR A 13 0.977 5.006 2.733 1.00 0.00 C ATOM 254 OH TYR A 13 0.270 6.182 2.844 1.00 0.00 O ATOM 0 H TYR A 13 4.126 2.677 -0.597 1.00 0.00 H new ATOM 0 HA TYR A 13 5.009 1.910 1.312 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.511 0.529 2.262 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.830 1.208 3.195 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.909 3.851 1.599 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.727 1.727 3.449 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.661 5.933 1.799 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.548 3.822 3.652 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.595 6.005 3.269 1.00 0.00 H new