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 -70:sc= -2! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -3.853 1.992 -0.800 1.00 0.00 N ATOM 115 CA VAL A 6 -4.264 2.461 0.513 1.00 0.00 C ATOM 116 C VAL A 6 -3.385 3.615 0.950 1.00 0.00 C ATOM 117 O VAL A 6 -3.164 3.841 2.140 1.00 0.00 O ATOM 118 CB VAL A 6 -4.126 1.342 1.546 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.727 1.755 2.880 1.00 0.00 C ATOM 120 CG2 VAL A 6 -4.756 0.054 1.040 1.00 0.00 C ATOM 0 HA VAL A 6 -5.304 2.780 0.447 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.063 1.157 1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.616 0.941 3.597 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.212 2.640 3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.785 1.980 2.748 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.644 -0.726 1.793 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.815 0.220 0.844 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.261 -0.256 0.120 1.00 0.00 H new ATOM 130 N TYR A 7 -2.858 4.315 -0.029 1.00 0.00 N ATOM 131 CA TYR A 7 -1.965 5.425 0.206 1.00 0.00 C ATOM 132 C TYR A 7 -2.673 6.752 0.076 1.00 0.00 C ATOM 133 O TYR A 7 -2.214 7.770 0.576 1.00 0.00 O ATOM 134 CB TYR A 7 -0.862 5.338 -0.829 1.00 0.00 C ATOM 135 CG TYR A 7 -1.090 6.158 -2.107 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.354 6.289 -2.698 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.025 6.800 -2.728 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.532 7.029 -3.852 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.199 7.537 -3.883 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.454 7.648 -4.440 1.00 0.00 C ATOM 141 OH TYR A 7 -1.627 8.383 -5.591 1.00 0.00 O ATOM 0 H TYR A 7 -3.038 4.129 -1.015 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.573 5.367 1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.071 5.665 -0.369 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.730 4.292 -1.107 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.205 5.803 -2.244 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.962 6.721 -2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.515 7.121 -4.290 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.645 8.024 -4.348 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.766 8.754 -5.875 1.00 0.00 H new ATOM 151 N TYR A 8 -3.773 6.712 -0.642 1.00 0.00 N ATOM 152 CA TYR A 8 -4.569 7.885 -0.930 1.00 0.00 C ATOM 153 C TYR A 8 -3.683 9.025 -1.434 1.00 0.00 C ATOM 154 O TYR A 8 -3.575 9.260 -2.636 1.00 0.00 O ATOM 155 CB TYR A 8 -5.355 8.292 0.296 1.00 0.00 C ATOM 156 CG TYR A 8 -4.850 7.693 1.597 1.00 0.00 C ATOM 157 CD1 TYR A 8 -5.201 6.400 1.962 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.018 8.410 2.450 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.743 5.838 3.137 1.00 0.00 C ATOM 160 CE2 TYR A 8 -3.554 7.856 3.627 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.921 6.570 3.967 1.00 0.00 C ATOM 162 OH TYR A 8 -3.461 6.013 5.139 1.00 0.00 O ATOM 0 H TYR A 8 -4.145 5.853 -1.048 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.279 7.648 -1.722 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.336 9.379 0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.396 8.001 0.157 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.845 5.823 1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.730 9.417 2.188 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.027 4.831 3.404 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.908 8.426 4.278 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.893 6.660 5.607 1.00 0.00 H new ATOM 172 N ARG A 9 -3.026 9.697 -0.505 1.00 0.00 N ATOM 173 CA ARG A 9 -2.111 10.781 -0.824 1.00 0.00 C ATOM 174 C ARG A 9 -0.840 10.597 -0.005 1.00 0.00 C ATOM 175 O ARG A 9 -0.240 11.560 0.472 1.00 0.00 O ATOM 176 CB ARG A 9 -2.753 12.133 -0.514 1.00 0.00 C ATOM 177 CG ARG A 9 -3.060 12.339 0.962 1.00 0.00 C ATOM 178 CD ARG A 9 -2.567 13.691 1.452 1.00 0.00 C ATOM 179 NE ARG A 9 -1.133 13.683 1.730 1.00 0.00 N ATOM 180 CZ ARG A 9 -0.586 13.077 2.781 1.00 0.00 C ATOM 181 NH1 ARG A 9 -1.349 12.437 3.659 1.00 0.00 N ATOM 182 NH2 ARG A 9 0.728 13.111 2.955 1.00 0.00 N ATOM 0 H ARG A 9 -3.111 9.507 0.493 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.873 10.761 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.088 12.927 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.677 12.226 -1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.135 12.262 1.125 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.592 11.547 1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.787 14.451 0.702 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.110 13.969 2.355 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.515 14.170 1.081 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.360 12.408 3.530 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.924 11.974 4.463 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.319 13.601 2.284 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.148 12.647 3.760 1.00 0.00 H new ATOM 196 N GLY A 10 -0.465 9.334 0.177 1.00 0.00 N ATOM 197 CA GLY A 10 0.698 8.999 0.965 1.00 0.00 C ATOM 198 C GLY A 10 1.852 8.454 0.148 1.00 0.00 C ATOM 199 O GLY A 10 2.751 9.205 -0.226 1.00 0.00 O ATOM 0 H GLY A 10 -0.956 8.530 -0.215 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.031 9.888 1.500 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.416 8.261 1.717 1.00 0.00 H new ATOM 203 N ILE A 11 1.823 7.143 -0.132 1.00 0.00 N ATOM 204 CA ILE A 11 2.889 6.492 -0.917 1.00 0.00 C ATOM 205 C ILE A 11 2.844 4.957 -0.790 1.00 0.00 C ATOM 206 O ILE A 11 3.792 4.321 -0.354 1.00 0.00 O ATOM 207 CB ILE A 11 4.310 7.037 -0.560 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.287 6.760 -1.703 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.852 6.485 0.753 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.335 5.310 -2.112 1.00 0.00 C ATOM 0 H ILE A 11 1.079 6.514 0.170 1.00 0.00 H new ATOM 0 HA ILE A 11 2.695 6.747 -1.959 1.00 0.00 H new ATOM 0 HB ILE A 11 4.207 8.113 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.006 7.364 -2.566 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.285 7.078 -1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.841 6.902 0.943 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.181 6.758 1.567 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.922 5.399 0.690 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.048 5.185 -2.927 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.646 4.702 -1.262 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.346 4.992 -2.443 1.00 0.00 H new ATOM 222 N TYR A 12 1.735 4.383 -1.228 1.00 0.00 N ATOM 223 CA TYR A 12 1.504 2.928 -1.229 1.00 0.00 C ATOM 224 C TYR A 12 2.061 2.203 -0.019 1.00 0.00 C ATOM 225 O TYR A 12 1.300 1.675 0.790 1.00 0.00 O ATOM 226 CB TYR A 12 2.040 2.309 -2.519 1.00 0.00 C ATOM 227 CG TYR A 12 1.040 2.364 -3.648 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.323 3.525 -3.895 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.801 1.259 -4.453 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.607 3.587 -4.914 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.130 1.310 -5.474 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.832 2.476 -5.700 1.00 0.00 C ATOM 233 OH TYR A 12 -1.759 2.532 -6.715 1.00 0.00 O ATOM 0 H TYR A 12 0.949 4.916 -1.602 1.00 0.00 H new ATOM 0 HA TYR A 12 0.423 2.799 -1.172 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.949 2.831 -2.818 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.315 1.271 -2.333 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.495 4.396 -3.280 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.350 0.346 -4.279 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.155 4.500 -5.094 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.307 0.442 -6.091 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.795 1.666 -7.173 1.00 0.00 H new ATOM 243 N TYR A 13 3.375 2.166 0.093 1.00 0.00 N ATOM 244 CA TYR A 13 4.055 1.502 1.200 1.00 0.00 C ATOM 245 C TYR A 13 4.311 0.032 0.880 1.00 0.00 C ATOM 246 O TYR A 13 4.232 -0.827 1.758 1.00 0.00 O ATOM 247 CB TYR A 13 3.277 1.624 2.524 1.00 0.00 C ATOM 248 CG TYR A 13 2.510 2.913 2.636 1.00 0.00 C ATOM 249 CD1 TYR A 13 3.023 4.068 2.084 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.261 2.963 3.231 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.328 5.241 2.118 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.551 4.144 3.281 1.00 0.00 C ATOM 253 CZ TYR A 13 1.087 5.285 2.721 1.00 0.00 C ATOM 254 OH TYR A 13 0.381 6.463 2.763 1.00 0.00 O ATOM 0 H TYR A 13 4.008 2.596 -0.582 1.00 0.00 H new ATOM 0 HA TYR A 13 5.010 2.012 1.329 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.585 0.787 2.611 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.975 1.549 3.358 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.996 4.043 1.615 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.838 2.067 3.661 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.747 6.132 1.675 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.419 4.175 3.756 1.00 0.00 H new ATOM 0 HH TYR A 13 0.822 7.087 3.377 1.00 0.00 H new