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= -1.96! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.682 2.053 -1.006 1.00 1.68 N ATOM 115 CA VAL A 6 -4.855 2.866 0.190 1.00 1.74 C ATOM 116 C VAL A 6 -4.150 4.206 0.081 1.00 1.54 C ATOM 117 O VAL A 6 -4.793 5.220 -0.155 1.00 2.22 O ATOM 118 CB VAL A 6 -4.367 2.106 1.447 1.00 1.86 C ATOM 119 CG1 VAL A 6 -4.353 3.012 2.670 1.00 2.26 C ATOM 120 CG2 VAL A 6 -5.241 0.888 1.699 1.00 2.18 C ATOM 0 HA VAL A 6 -5.923 3.064 0.286 1.00 1.74 H new ATOM 0 HB VAL A 6 -3.345 1.775 1.265 1.00 1.86 H new ATOM 0 HG11 VAL A 6 -4.006 2.449 3.536 1.00 2.26 H new ATOM 0 HG12 VAL A 6 -3.683 3.853 2.492 1.00 2.26 H new ATOM 0 HG13 VAL A 6 -5.360 3.384 2.859 1.00 2.26 H new ATOM 0 HG21 VAL A 6 -4.886 0.363 2.586 1.00 2.18 H new ATOM 0 HG22 VAL A 6 -6.272 1.206 1.853 1.00 2.18 H new ATOM 0 HG23 VAL A 6 -5.192 0.221 0.839 1.00 2.18 H new ATOM 130 N TYR A 7 -2.835 4.176 0.244 1.00 1.09 N ATOM 131 CA TYR A 7 -1.945 5.355 0.173 1.00 1.06 C ATOM 132 C TYR A 7 -2.644 6.708 0.084 1.00 1.05 C ATOM 133 O TYR A 7 -2.218 7.684 0.694 1.00 1.51 O ATOM 134 CB TYR A 7 -1.008 5.187 -1.024 1.00 1.35 C ATOM 135 CG TYR A 7 -1.235 6.126 -2.211 1.00 1.34 C ATOM 136 CD1 TYR A 7 -2.481 6.247 -2.843 1.00 1.91 C ATOM 137 CD2 TYR A 7 -0.178 6.882 -2.715 1.00 1.96 C ATOM 138 CE1 TYR A 7 -2.651 7.090 -3.925 1.00 2.40 C ATOM 139 CE2 TYR A 7 -0.349 7.722 -3.799 1.00 2.45 C ATOM 140 CZ TYR A 7 -1.585 7.822 -4.399 1.00 2.45 C ATOM 141 OH TYR A 7 -1.755 8.659 -5.479 1.00 3.18 O ATOM 0 H TYR A 7 -2.330 3.311 0.436 1.00 1.09 H new ATOM 0 HA TYR A 7 -1.410 5.379 1.122 1.00 1.06 H new ATOM 0 HB2 TYR A 7 0.016 5.320 -0.676 1.00 1.35 H new ATOM 0 HB3 TYR A 7 -1.092 4.161 -1.381 1.00 1.35 H new ATOM 0 HD1 TYR A 7 -3.320 5.673 -2.479 1.00 1.91 H new ATOM 0 HD2 TYR A 7 0.794 6.810 -2.249 1.00 1.96 H new ATOM 0 HE1 TYR A 7 -3.618 7.175 -4.398 1.00 2.40 H new ATOM 0 HE2 TYR A 7 0.484 8.298 -4.175 1.00 2.45 H new ATOM 0 HH TYR A 7 -0.906 9.103 -5.686 1.00 3.18 H new ATOM 151 N TYR A 8 -3.677 6.747 -0.715 1.00 1.31 N ATOM 152 CA TYR A 8 -4.450 7.940 -0.985 1.00 1.82 C ATOM 153 C TYR A 8 -3.547 9.093 -1.407 1.00 1.83 C ATOM 154 O TYR A 8 -3.365 9.350 -2.597 1.00 2.53 O ATOM 155 CB TYR A 8 -5.333 8.302 0.199 1.00 2.62 C ATOM 156 CG TYR A 8 -4.861 7.816 1.566 1.00 2.81 C ATOM 157 CD1 TYR A 8 -5.252 6.571 2.046 1.00 3.10 C ATOM 158 CD2 TYR A 8 -4.039 8.597 2.376 1.00 3.26 C ATOM 159 CE1 TYR A 8 -4.835 6.118 3.284 1.00 3.44 C ATOM 160 CE2 TYR A 8 -3.621 8.148 3.615 1.00 3.61 C ATOM 161 CZ TYR A 8 -4.020 6.908 4.063 1.00 3.54 C ATOM 162 OH TYR A 8 -3.605 6.459 5.296 1.00 4.02 O ATOM 0 H TYR A 8 -4.018 5.925 -1.214 1.00 1.31 H new ATOM 0 HA TYR A 8 -5.115 7.733 -1.823 1.00 1.82 H new ATOM 0 HB2 TYR A 8 -5.429 9.387 0.236 1.00 2.62 H new ATOM 0 HB3 TYR A 8 -6.330 7.900 0.018 1.00 2.62 H new ATOM 0 HD1 TYR A 8 -5.893 5.947 1.441 1.00 3.10 H new ATOM 0 HD2 TYR A 8 -3.723 9.570 2.030 1.00 3.26 H new ATOM 0 HE1 TYR A 8 -5.148 5.147 3.639 1.00 3.44 H new ATOM 0 HE2 TYR A 8 -2.984 8.767 4.229 1.00 3.61 H new ATOM 0 HH TYR A 8 -3.035 7.136 5.716 1.00 4.02 H new ATOM 172 N ARG A 9 -2.964 9.750 -0.436 1.00 1.84 N ATOM 173 CA ARG A 9 -2.043 10.844 -0.684 1.00 2.35 C ATOM 174 C ARG A 9 -0.790 10.620 0.146 1.00 2.56 C ATOM 175 O ARG A 9 -0.161 11.560 0.629 1.00 3.19 O ATOM 176 CB ARG A 9 -2.687 12.187 -0.332 1.00 2.99 C ATOM 177 CG ARG A 9 -3.030 12.332 1.142 1.00 3.54 C ATOM 178 CD ARG A 9 -3.541 13.727 1.460 1.00 4.33 C ATOM 179 NE ARG A 9 -4.567 13.710 2.501 1.00 4.80 N ATOM 180 CZ ARG A 9 -4.317 13.449 3.782 1.00 5.52 C ATOM 181 NH1 ARG A 9 -3.081 13.184 4.184 1.00 5.84 N ATOM 182 NH2 ARG A 9 -5.308 13.453 4.664 1.00 6.26 N ATOM 0 H ARG A 9 -3.111 9.545 0.552 1.00 1.84 H new ATOM 0 HA ARG A 9 -1.785 10.870 -1.743 1.00 2.35 H new ATOM 0 HB2 ARG A 9 -2.010 12.991 -0.619 1.00 2.99 H new ATOM 0 HB3 ARG A 9 -3.596 12.310 -0.921 1.00 2.99 H new ATOM 0 HG2 ARG A 9 -3.786 11.596 1.415 1.00 3.54 H new ATOM 0 HG3 ARG A 9 -2.147 12.121 1.745 1.00 3.54 H new ATOM 0 HD2 ARG A 9 -2.709 14.353 1.781 1.00 4.33 H new ATOM 0 HD3 ARG A 9 -3.949 14.178 0.556 1.00 4.33 H new ATOM 0 HE ARG A 9 -5.530 13.910 2.230 1.00 4.80 H new ATOM 0 HH11 ARG A 9 -2.315 13.179 3.510 1.00 5.84 H new ATOM 0 HH12 ARG A 9 -2.896 12.985 5.167 1.00 5.84 H new ATOM 0 HH21 ARG A 9 -6.260 13.656 4.360 1.00 6.26 H new ATOM 0 HH22 ARG A 9 -5.118 13.253 5.646 1.00 6.26 H new ATOM 196 N GLY A 10 -0.456 9.344 0.318 1.00 2.13 N ATOM 197 CA GLY A 10 0.692 8.967 1.103 1.00 2.40 C ATOM 198 C GLY A 10 1.841 8.456 0.264 1.00 2.41 C ATOM 199 O GLY A 10 2.729 9.225 -0.099 1.00 3.11 O ATOM 0 H GLY A 10 -0.972 8.560 -0.081 1.00 2.13 H new ATOM 0 HA2 GLY A 10 1.027 9.827 1.682 1.00 2.40 H new ATOM 0 HA3 GLY A 10 0.400 8.197 1.817 1.00 2.40 H new ATOM 203 N ILE A 11 1.819 7.153 -0.045 1.00 1.90 N ATOM 204 CA ILE A 11 2.875 6.528 -0.850 1.00 2.33 C ATOM 205 C ILE A 11 2.818 4.991 -0.770 1.00 1.97 C ATOM 206 O ILE A 11 3.735 4.337 -0.303 1.00 2.25 O ATOM 207 CB ILE A 11 4.285 7.066 -0.464 1.00 3.20 C ATOM 208 CG1 ILE A 11 5.261 6.861 -1.616 1.00 3.97 C ATOM 209 CG2 ILE A 11 4.838 6.456 0.817 1.00 3.30 C ATOM 210 CD1 ILE A 11 5.317 5.429 -2.070 1.00 3.89 C ATOM 0 H ILE A 11 1.082 6.512 0.250 1.00 1.90 H new ATOM 0 HA ILE A 11 2.693 6.806 -1.888 1.00 2.33 H new ATOM 0 HB ILE A 11 4.166 8.131 -0.267 1.00 3.20 H new ATOM 0 HG12 ILE A 11 4.968 7.494 -2.454 1.00 3.97 H new ATOM 0 HG13 ILE A 11 6.256 7.181 -1.307 1.00 3.97 H new ATOM 0 HG21 ILE A 11 5.822 6.876 1.025 1.00 3.30 H new ATOM 0 HG22 ILE A 11 4.166 6.679 1.646 1.00 3.30 H new ATOM 0 HG23 ILE A 11 4.922 5.376 0.699 1.00 3.30 H new ATOM 0 HD11 ILE A 11 6.026 5.335 -2.892 1.00 3.89 H new ATOM 0 HD12 ILE A 11 5.636 4.797 -1.241 1.00 3.89 H new ATOM 0 HD13 ILE A 11 4.329 5.115 -2.406 1.00 3.89 H new ATOM 222 N TYR A 12 1.721 4.450 -1.278 1.00 1.68 N ATOM 223 CA TYR A 12 1.444 3.005 -1.339 1.00 1.87 C ATOM 224 C TYR A 12 2.057 2.181 -0.223 1.00 1.89 C ATOM 225 O TYR A 12 1.329 1.511 0.512 1.00 2.41 O ATOM 226 CB TYR A 12 1.813 2.463 -2.714 1.00 2.71 C ATOM 227 CG TYR A 12 0.802 2.883 -3.752 1.00 3.04 C ATOM 228 CD1 TYR A 12 -0.553 2.773 -3.483 1.00 3.41 C ATOM 229 CD2 TYR A 12 1.190 3.408 -4.976 1.00 3.49 C ATOM 230 CE1 TYR A 12 -1.499 3.169 -4.397 1.00 3.86 C ATOM 231 CE2 TYR A 12 0.246 3.812 -5.905 1.00 3.88 C ATOM 232 CZ TYR A 12 -1.098 3.690 -5.610 1.00 3.93 C ATOM 233 OH TYR A 12 -2.040 4.089 -6.531 1.00 4.45 O ATOM 0 H TYR A 12 0.969 5.014 -1.674 1.00 1.68 H new ATOM 0 HA TYR A 12 0.371 2.899 -1.178 1.00 1.87 H new ATOM 0 HB2 TYR A 12 2.802 2.824 -2.998 1.00 2.71 H new ATOM 0 HB3 TYR A 12 1.870 1.375 -2.676 1.00 2.71 H new ATOM 0 HD1 TYR A 12 -0.872 2.367 -2.534 1.00 3.41 H new ATOM 0 HD2 TYR A 12 2.241 3.503 -5.207 1.00 3.49 H new ATOM 0 HE1 TYR A 12 -2.550 3.073 -4.168 1.00 3.86 H new ATOM 0 HE2 TYR A 12 0.559 4.220 -6.855 1.00 3.88 H new ATOM 0 HH TYR A 12 -1.590 4.433 -7.331 1.00 4.45 H new ATOM 243 N TYR A 13 3.365 2.224 -0.080 1.00 1.92 N ATOM 244 CA TYR A 13 4.047 1.484 0.975 1.00 2.10 C ATOM 245 C TYR A 13 4.342 0.050 0.553 1.00 2.17 C ATOM 246 O TYR A 13 3.888 -0.404 -0.497 1.00 2.80 O ATOM 247 CB TYR A 13 3.232 1.501 2.284 1.00 2.08 C ATOM 248 CG TYR A 13 2.472 2.791 2.471 1.00 2.09 C ATOM 249 CD1 TYR A 13 3.046 3.985 2.085 1.00 2.35 C ATOM 250 CD2 TYR A 13 1.181 2.817 2.991 1.00 2.51 C ATOM 251 CE1 TYR A 13 2.379 5.171 2.201 1.00 2.46 C ATOM 252 CE2 TYR A 13 0.496 4.011 3.114 1.00 2.66 C ATOM 253 CZ TYR A 13 1.099 5.186 2.716 1.00 2.37 C ATOM 254 OH TYR A 13 0.422 6.376 2.840 1.00 2.63 O ATOM 0 H TYR A 13 3.985 2.765 -0.682 1.00 1.92 H new ATOM 0 HA TYR A 13 4.998 1.985 1.155 1.00 2.10 H new ATOM 0 HB2 TYR A 13 2.531 0.666 2.283 1.00 2.08 H new ATOM 0 HB3 TYR A 13 3.904 1.352 3.129 1.00 2.08 H new ATOM 0 HD1 TYR A 13 4.048 3.981 1.681 1.00 2.35 H new ATOM 0 HD2 TYR A 13 0.710 1.896 3.301 1.00 2.51 H new ATOM 0 HE1 TYR A 13 2.851 6.092 1.891 1.00 2.46 H new ATOM 0 HE2 TYR A 13 -0.505 4.024 3.519 1.00 2.66 H new ATOM 0 HH TYR A 13 -0.466 6.209 3.219 1.00 2.63 H new