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 -130:sc= -1.99 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.873 2.346 -0.803 1.00 0.00 N ATOM 115 CA VAL A 6 -4.631 2.556 0.615 1.00 0.00 C ATOM 116 C VAL A 6 -3.489 3.517 0.887 1.00 0.00 C ATOM 117 O VAL A 6 -3.075 3.682 2.034 1.00 0.00 O ATOM 118 CB VAL A 6 -4.340 1.242 1.328 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.309 1.431 2.837 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.358 0.184 0.932 1.00 0.00 C ATOM 0 HA VAL A 6 -5.549 2.997 1.002 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.353 0.900 1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.099 0.476 3.319 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.531 2.148 3.098 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.275 1.804 3.177 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.135 -0.748 1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.358 0.521 1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.312 0.020 -0.145 1.00 0.00 H new ATOM 130 N TYR A 7 -2.985 4.160 -0.143 1.00 0.00 N ATOM 131 CA TYR A 7 -1.911 5.112 0.043 1.00 0.00 C ATOM 132 C TYR A 7 -2.488 6.515 0.160 1.00 0.00 C ATOM 133 O TYR A 7 -2.000 7.340 0.927 1.00 0.00 O ATOM 134 CB TYR A 7 -0.901 5.005 -1.092 1.00 0.00 C ATOM 135 CG TYR A 7 -1.260 5.776 -2.339 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.554 5.767 -2.850 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.290 6.508 -3.013 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.871 6.471 -3.996 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.600 7.211 -4.162 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.890 7.189 -4.650 1.00 0.00 C ATOM 141 OH TYR A 7 -2.202 7.888 -5.793 1.00 0.00 O ATOM 0 H TYR A 7 -3.296 4.044 -1.107 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.379 4.887 0.968 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.066 5.355 -0.732 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.782 3.954 -1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.322 5.201 -2.343 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.721 6.528 -2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.881 6.460 -4.378 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.165 7.775 -4.676 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.400 8.340 -6.129 1.00 0.00 H new ATOM 151 N TYR A 8 -3.572 6.739 -0.576 1.00 0.00 N ATOM 152 CA TYR A 8 -4.310 8.002 -0.564 1.00 0.00 C ATOM 153 C TYR A 8 -3.400 9.189 -0.270 1.00 0.00 C ATOM 154 O TYR A 8 -3.080 9.453 0.879 1.00 0.00 O ATOM 155 CB TYR A 8 -5.388 7.893 0.503 1.00 0.00 C ATOM 156 CG TYR A 8 -4.828 7.380 1.811 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.166 8.230 2.684 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.910 6.035 2.143 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.604 7.765 3.846 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.359 5.554 3.315 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.703 6.424 4.166 1.00 0.00 C ATOM 162 OH TYR A 8 -3.142 5.952 5.330 1.00 0.00 O ATOM 0 H TYR A 8 -3.969 6.042 -1.206 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.746 8.176 -1.548 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.845 8.870 0.661 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.177 7.225 0.157 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.091 9.280 2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.413 5.353 1.474 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.087 8.444 4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.440 4.506 3.565 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.303 4.988 5.403 1.00 0.00 H new ATOM 172 N ARG A 9 -2.952 9.895 -1.302 1.00 0.00 N ATOM 173 CA ARG A 9 -2.053 11.029 -1.090 1.00 0.00 C ATOM 174 C ARG A 9 -0.923 10.630 -0.140 1.00 0.00 C ATOM 175 O ARG A 9 -0.310 11.476 0.512 1.00 0.00 O ATOM 176 CB ARG A 9 -2.833 12.223 -0.515 1.00 0.00 C ATOM 177 CG ARG A 9 -2.951 12.237 1.013 1.00 0.00 C ATOM 178 CD ARG A 9 -2.081 13.321 1.631 1.00 0.00 C ATOM 179 NE ARG A 9 -1.128 12.777 2.596 1.00 0.00 N ATOM 180 CZ ARG A 9 -0.018 13.404 2.980 1.00 0.00 C ATOM 181 NH1 ARG A 9 0.281 14.601 2.488 1.00 0.00 N ATOM 182 NH2 ARG A 9 0.794 12.835 3.859 1.00 0.00 N ATOM 0 H ARG A 9 -3.189 9.710 -2.277 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.622 11.322 -2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.348 13.145 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.835 12.224 -0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.991 12.398 1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.659 11.265 1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.540 13.844 0.843 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.716 14.057 2.124 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.325 11.861 3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.341 15.045 1.812 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.133 15.077 2.786 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.569 11.917 4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.644 13.315 4.153 1.00 0.00 H new ATOM 196 N GLY A 10 -0.675 9.324 -0.056 1.00 0.00 N ATOM 197 CA GLY A 10 0.345 8.812 0.824 1.00 0.00 C ATOM 198 C GLY A 10 1.569 8.355 0.079 1.00 0.00 C ATOM 199 O GLY A 10 2.373 9.172 -0.369 1.00 0.00 O ATOM 0 H GLY A 10 -1.172 8.611 -0.590 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.626 9.585 1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.060 7.979 1.398 1.00 0.00 H new ATOM 203 N ILE A 11 1.704 7.040 -0.062 1.00 0.00 N ATOM 204 CA ILE A 11 2.841 6.462 -0.765 1.00 0.00 C ATOM 205 C ILE A 11 2.870 4.927 -0.653 1.00 0.00 C ATOM 206 O ILE A 11 3.741 4.357 -0.024 1.00 0.00 O ATOM 207 CB ILE A 11 4.183 7.088 -0.279 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.274 6.876 -1.324 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.634 6.555 1.077 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.335 5.453 -1.803 1.00 0.00 C ATOM 0 H ILE A 11 1.040 6.356 0.301 1.00 0.00 H new ATOM 0 HA ILE A 11 2.720 6.704 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 11 4.003 8.155 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.094 7.536 -2.173 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.239 7.157 -0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.574 7.029 1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.875 6.778 1.827 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.776 5.476 1.015 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.127 5.353 -2.545 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.542 4.794 -0.960 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.380 5.179 -2.252 1.00 0.00 H new ATOM 222 N TYR A 12 1.914 4.283 -1.319 1.00 0.00 N ATOM 223 CA TYR A 12 1.784 2.813 -1.366 1.00 0.00 C ATOM 224 C TYR A 12 2.308 2.093 -0.130 1.00 0.00 C ATOM 225 O TYR A 12 1.544 1.408 0.550 1.00 0.00 O ATOM 226 CB TYR A 12 2.429 2.281 -2.640 1.00 0.00 C ATOM 227 CG TYR A 12 1.681 2.717 -3.879 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.293 2.672 -3.918 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.354 3.184 -4.999 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.405 3.076 -5.035 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.663 3.592 -6.126 1.00 0.00 C ATOM 232 CZ TYR A 12 0.283 3.537 -6.138 1.00 0.00 C ATOM 233 OH TYR A 12 -0.407 3.942 -7.257 1.00 0.00 O ATOM 0 H TYR A 12 1.192 4.768 -1.852 1.00 0.00 H new ATOM 0 HA TYR A 12 0.716 2.596 -1.375 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.460 2.630 -2.697 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.463 1.192 -2.602 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.249 2.313 -3.056 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.433 3.230 -4.991 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.484 3.032 -5.047 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.200 3.951 -6.992 1.00 0.00 H new ATOM 0 HH TYR A 12 0.227 4.239 -7.943 1.00 0.00 H new ATOM 243 N TYR A 13 3.587 2.262 0.168 1.00 0.00 N ATOM 244 CA TYR A 13 4.206 1.657 1.349 1.00 0.00 C ATOM 245 C TYR A 13 4.818 0.291 1.053 1.00 0.00 C ATOM 246 O TYR A 13 4.978 -0.081 -0.104 1.00 0.00 O ATOM 247 CB TYR A 13 3.209 1.582 2.522 1.00 0.00 C ATOM 248 CG TYR A 13 2.294 2.784 2.563 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.782 4.027 2.201 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.949 2.681 2.910 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.980 5.133 2.178 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.129 3.794 2.889 1.00 0.00 C ATOM 253 CZ TYR A 13 0.648 5.018 2.518 1.00 0.00 C ATOM 254 OH TYR A 13 -0.164 6.127 2.498 1.00 0.00 O ATOM 0 H TYR A 13 4.228 2.820 -0.397 1.00 0.00 H new ATOM 0 HA TYR A 13 5.028 2.310 1.643 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.612 0.674 2.433 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.758 1.512 3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.823 4.126 1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.543 1.723 3.198 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.387 6.093 1.895 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.912 3.706 3.162 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.656 6.187 3.343 1.00 0.00 H new