USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 170 N ALA A 11 -10.768 1.643 9.385 1.00 62.43 N ATOM 171 CA ALA A 11 -10.812 2.483 10.569 1.00 51.34 C ATOM 172 C ALA A 11 -10.601 3.943 10.162 1.00 31.44 C ATOM 173 O ALA A 11 -11.438 4.797 10.449 1.00 51.04 O ATOM 174 CB ALA A 11 -9.767 2.001 11.577 1.00 34.10 C ATOM 0 HA ALA A 11 -11.786 2.414 11.052 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -9.800 2.632 12.465 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -9.980 0.969 11.856 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -8.775 2.058 11.128 1.00 34.10 H new ATOM 180 N ILE A 12 -9.480 4.182 9.499 1.00 10.41 N ATOM 181 CA ILE A 12 -9.148 5.523 9.049 1.00 0.11 C ATOM 182 C ILE A 12 -10.160 5.966 7.989 1.00 73.14 C ATOM 183 O ILE A 12 -10.478 7.149 7.885 1.00 4.51 O ATOM 184 CB ILE A 12 -7.696 5.586 8.576 1.00 54.43 C ATOM 185 CG1 ILE A 12 -7.389 6.937 7.925 1.00 15.21 C ATOM 186 CG2 ILE A 12 -7.370 4.415 7.648 1.00 35.32 C ATOM 187 CD1 ILE A 12 -7.941 6.996 6.500 1.00 12.32 C ATOM 0 H ILE A 12 -8.790 3.470 9.262 1.00 10.41 H new ATOM 0 HA ILE A 12 -9.220 6.230 9.875 1.00 0.11 H new ATOM 0 HB ILE A 12 -7.049 5.495 9.448 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -7.824 7.739 8.521 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -6.311 7.100 7.909 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -6.331 4.484 7.326 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -7.524 3.476 8.180 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -8.023 4.449 6.776 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -7.710 7.966 6.060 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -7.486 6.208 5.901 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -9.022 6.856 6.522 1.00 12.32 H new ATOM 199 N GLY A 13 -10.638 4.990 7.230 1.00 42.02 N ATOM 200 CA GLY A 13 -11.607 5.264 6.182 1.00 33.53 C ATOM 201 C GLY A 13 -12.961 5.656 6.776 1.00 10.52 C ATOM 202 O GLY A 13 -13.725 6.394 6.156 1.00 23.01 O ATOM 0 H GLY A 13 -10.372 4.009 7.320 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -11.240 6.067 5.543 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -11.724 4.383 5.551 1.00 33.53 H new ATOM 206 N TYR A 14 -13.218 5.144 7.971 1.00 14.02 N ATOM 207 CA TYR A 14 -14.467 5.431 8.656 1.00 70.43 C ATOM 208 C TYR A 14 -14.466 6.850 9.226 1.00 14.24 C ATOM 209 O TYR A 14 -15.441 7.584 9.075 1.00 60.31 O ATOM 210 CB TYR A 14 -14.554 4.429 9.809 1.00 14.31 C ATOM 211 CG TYR A 14 -15.450 4.886 10.962 1.00 4.42 C ATOM 212 CD1 TYR A 14 -14.932 5.682 11.965 1.00 41.55 C ATOM 213 CD2 TYR A 14 -16.775 4.503 11.000 1.00 53.34 C ATOM 214 CE1 TYR A 14 -15.776 6.112 13.050 1.00 55.51 C ATOM 215 CE2 TYR A 14 -17.619 4.933 12.086 1.00 41.30 C ATOM 216 CZ TYR A 14 -17.076 5.716 13.058 1.00 42.45 C ATOM 217 OH TYR A 14 -17.873 6.122 14.082 1.00 60.40 O ATOM 0 H TYR A 14 -12.582 4.532 8.482 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.310 5.352 7.969 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -14.928 3.480 9.425 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -13.551 4.244 10.193 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -13.895 5.982 11.936 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -17.180 3.881 10.216 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -15.384 6.736 13.840 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -18.658 4.641 12.128 1.00 41.30 H new ATOM 0 HH TYR A 14 -18.776 5.764 13.955 1.00 60.40 H new ATOM 227 N ALA A 15 -13.360 7.193 9.871 1.00 33.33 N ATOM 228 CA ALA A 15 -13.220 8.512 10.465 1.00 61.23 C ATOM 229 C ALA A 15 -13.067 9.553 9.354 1.00 51.23 C ATOM 230 O ALA A 15 -13.778 10.558 9.339 1.00 13.42 O ATOM 231 CB ALA A 15 -12.034 8.512 11.432 1.00 42.44 C ATOM 0 H ALA A 15 -12.553 6.581 9.995 1.00 33.33 H new ATOM 0 HA ALA A 15 -14.109 8.772 11.039 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -11.928 9.501 11.878 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -12.205 7.776 12.218 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -11.123 8.259 10.890 1.00 42.44 H new ATOM 237 N PHE A 16 -12.135 9.278 8.453 1.00 72.32 N ATOM 238 CA PHE A 16 -11.881 10.179 7.342 1.00 10.04 C ATOM 239 C PHE A 16 -13.052 10.180 6.357 1.00 61.43 C ATOM 240 O PHE A 16 -13.608 11.233 6.048 1.00 11.24 O ATOM 241 CB PHE A 16 -10.629 9.665 6.628 1.00 75.50 C ATOM 242 CG PHE A 16 -9.869 10.743 5.852 1.00 65.01 C ATOM 243 CD1 PHE A 16 -10.520 11.856 5.419 1.00 2.10 C ATOM 244 CD2 PHE A 16 -8.543 10.588 5.594 1.00 14.42 C ATOM 245 CE1 PHE A 16 -9.815 12.856 4.698 1.00 4.54 C ATOM 246 CE2 PHE A 16 -7.837 11.587 4.874 1.00 32.25 C ATOM 247 CZ PHE A 16 -8.488 12.700 4.441 1.00 75.03 C ATOM 0 H PHE A 16 -11.547 8.445 8.470 1.00 72.32 H new ATOM 0 HA PHE A 16 -11.751 11.197 7.710 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -9.959 9.222 7.365 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -10.916 8.870 5.939 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -11.573 11.979 5.624 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -8.026 9.704 5.937 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -10.332 13.740 4.354 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -6.784 11.463 4.670 1.00 32.25 H new ATOM 0 HZ PHE A 16 -7.951 13.460 3.893 1.00 75.03 H new ATOM 257 N GLY A 17 -13.392 8.988 5.890 1.00 31.25 N ATOM 258 CA GLY A 17 -14.487 8.838 4.947 1.00 1.51 C ATOM 259 C GLY A 17 -15.787 9.402 5.521 1.00 71.55 C ATOM 260 O GLY A 17 -16.725 9.688 4.779 1.00 12.31 O ATOM 0 H GLY A 17 -12.928 8.117 6.147 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -14.243 9.351 4.017 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.620 7.784 4.704 1.00 1.51 H new ATOM 264 N ALA A 18 -15.802 9.544 6.839 1.00 10.12 N ATOM 265 CA ALA A 18 -16.972 10.069 7.522 1.00 31.33 C ATOM 266 C ALA A 18 -17.084 11.571 7.252 1.00 53.22 C ATOM 267 O ALA A 18 -18.141 12.058 6.854 1.00 31.25 O ATOM 268 CB ALA A 18 -16.878 9.750 9.015 1.00 62.04 C ATOM 0 H ALA A 18 -15.022 9.304 7.452 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.880 9.598 7.145 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.756 10.144 9.527 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.831 8.670 9.154 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -15.980 10.209 9.429 1.00 62.04 H new ATOM 274 N VAL A 19 -15.977 12.264 7.479 1.00 75.24 N ATOM 275 CA VAL A 19 -15.937 13.701 7.266 1.00 21.44 C ATOM 276 C VAL A 19 -16.065 13.994 5.769 1.00 20.13 C ATOM 277 O VAL A 19 -16.685 14.981 5.377 1.00 40.13 O ATOM 278 CB VAL A 19 -14.666 14.287 7.883 1.00 35.54 C ATOM 279 CG1 VAL A 19 -14.689 14.161 9.408 1.00 33.10 C ATOM 280 CG2 VAL A 19 -13.416 13.625 7.298 1.00 4.32 C ATOM 0 H VAL A 19 -15.102 11.857 7.808 1.00 75.24 H new ATOM 0 HA VAL A 19 -16.777 14.184 7.765 1.00 21.44 H new ATOM 0 HB VAL A 19 -14.631 15.348 7.634 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -13.774 14.585 9.822 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -15.550 14.699 9.805 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -14.759 13.109 9.685 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -12.527 14.060 7.754 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -13.442 12.555 7.502 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -13.388 13.788 6.221 1.00 4.32 H new ATOM 290 N GLU A 20 -15.467 13.118 4.975 1.00 53.44 N ATOM 291 CA GLU A 20 -15.505 13.270 3.530 1.00 24.40 C ATOM 292 C GLU A 20 -16.924 13.033 3.009 1.00 34.13 C ATOM 293 O GLU A 20 -17.335 13.636 2.018 1.00 2.22 O ATOM 294 CB GLU A 20 -14.507 12.329 2.853 1.00 23.33 C ATOM 295 CG GLU A 20 -13.077 12.624 3.310 1.00 70.53 C ATOM 296 CD GLU A 20 -12.365 13.546 2.317 1.00 11.13 C ATOM 297 OE1 GLU A 20 -12.378 13.282 1.106 1.00 71.23 O ATOM 298 OE2 GLU A 20 -11.785 14.571 2.845 1.00 34.11 O ATOM 0 H GLU A 20 -14.954 12.301 5.305 1.00 53.44 H new ATOM 0 HA GLU A 20 -15.214 14.291 3.284 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -14.761 11.295 3.086 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -14.576 12.438 1.771 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -13.095 13.089 4.296 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -12.522 11.691 3.408 1.00 70.53 H new ATOM 306 N ARG A 21 -17.634 12.153 3.700 1.00 31.12 N ATOM 307 CA ARG A 21 -18.998 11.828 3.319 1.00 13.02 C ATOM 308 C ARG A 21 -19.841 13.102 3.225 1.00 41.42 C ATOM 309 O ARG A 21 -20.630 13.262 2.295 1.00 24.24 O ATOM 310 CB ARG A 21 -19.640 10.875 4.329 1.00 43.11 C ATOM 311 CG ARG A 21 -19.758 9.463 3.751 1.00 43.42 C ATOM 312 CD ARG A 21 -20.030 8.439 4.855 1.00 4.14 C ATOM 313 NE ARG A 21 -21.278 8.786 5.571 1.00 25.42 N ATOM 314 CZ ARG A 21 -22.514 8.663 5.041 1.00 62.14 C ATOM 315 NH1 ARG A 21 -22.676 8.199 3.783 1.00 72.23 N ATOM 316 NH2 ARG A 21 -23.560 9.003 5.770 1.00 31.42 N ATOM 0 H ARG A 21 -17.290 11.655 4.521 1.00 31.12 H new ATOM 0 HA ARG A 21 -18.962 11.338 2.346 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -19.044 10.850 5.241 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -20.628 11.243 4.604 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -20.563 9.433 3.016 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -18.838 9.203 3.227 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -20.114 7.441 4.424 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -19.194 8.415 5.554 1.00 4.14 H new ATOM 0 HE ARG A 21 -21.200 9.140 6.524 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -21.862 7.939 3.227 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -23.613 8.109 3.389 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -23.428 9.353 6.719 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -24.500 8.916 5.384 1.00 31.42 H new