USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N TYR A 10 18.809 -1.266 4.239 1.00 23.20 N ATOM 154 CA TYR A 10 19.789 -0.757 3.287 1.00 51.14 C ATOM 155 C TYR A 10 20.672 0.307 3.930 1.00 5.24 C ATOM 156 O TYR A 10 21.889 0.147 4.023 1.00 20.44 O ATOM 157 CB TYR A 10 19.084 -0.176 2.059 1.00 21.25 C ATOM 158 CG TYR A 10 18.577 -1.228 1.098 1.00 1.34 C ATOM 159 CD1 TYR A 10 17.507 -2.047 1.435 1.00 31.13 C ATOM 160 CD2 TYR A 10 19.168 -1.401 -0.147 1.00 50.13 C ATOM 161 CE1 TYR A 10 17.041 -3.009 0.561 1.00 61.44 C ATOM 162 CE2 TYR A 10 18.708 -2.360 -1.029 1.00 52.30 C ATOM 163 CZ TYR A 10 17.645 -3.162 -0.670 1.00 54.23 C ATOM 164 OH TYR A 10 17.183 -4.118 -1.545 1.00 74.31 O ATOM 0 HA TYR A 10 20.421 -1.589 2.976 1.00 51.14 H new ATOM 0 HB2 TYR A 10 18.246 0.438 2.388 1.00 21.25 H new ATOM 0 HB3 TYR A 10 19.774 0.483 1.532 1.00 21.25 H new ATOM 0 HD1 TYR A 10 17.031 -1.929 2.397 1.00 31.13 H new ATOM 0 HD2 TYR A 10 20.001 -0.775 -0.431 1.00 50.13 H new ATOM 0 HE1 TYR A 10 16.208 -3.638 0.839 1.00 61.44 H new ATOM 0 HE2 TYR A 10 19.178 -2.481 -1.994 1.00 52.30 H new ATOM 0 HH TYR A 10 17.716 -4.094 -2.367 1.00 74.31 H new ATOM 174 N ALA A 11 20.050 1.394 4.374 1.00 2.51 N ATOM 175 CA ALA A 11 20.778 2.485 5.012 1.00 70.42 C ATOM 176 C ALA A 11 21.484 2.007 6.276 1.00 5.31 C ATOM 177 O ALA A 11 22.661 2.301 6.489 1.00 0.44 O ATOM 178 CB ALA A 11 19.833 3.633 5.334 1.00 31.54 C ATOM 0 H ALA A 11 19.043 1.543 4.304 1.00 2.51 H new ATOM 0 HA ALA A 11 21.537 2.840 4.315 1.00 70.42 H new ATOM 0 HB1 ALA A 11 20.390 4.440 5.810 1.00 31.54 H new ATOM 0 HB2 ALA A 11 19.378 3.999 4.413 1.00 31.54 H new ATOM 0 HB3 ALA A 11 19.053 3.283 6.010 1.00 31.54 H new ATOM 184 N ILE A 12 20.759 1.271 7.111 1.00 25.32 N ATOM 185 CA ILE A 12 21.318 0.753 8.354 1.00 31.00 C ATOM 186 C ILE A 12 22.495 -0.178 8.082 1.00 1.52 C ATOM 187 O ILE A 12 23.558 -0.044 8.686 1.00 2.45 O ATOM 188 CB ILE A 12 20.258 -0.005 9.175 1.00 51.12 C ATOM 189 CG1 ILE A 12 18.973 0.820 9.275 1.00 3.23 C ATOM 190 CG2 ILE A 12 20.794 -0.331 10.561 1.00 44.33 C ATOM 191 CD1 ILE A 12 17.811 0.225 8.511 1.00 24.23 C ATOM 0 H ILE A 12 19.784 1.020 6.950 1.00 25.32 H new ATOM 0 HA ILE A 12 21.663 1.613 8.927 1.00 31.00 H new ATOM 0 HB ILE A 12 20.028 -0.941 8.667 1.00 51.12 H new ATOM 0 HG12 ILE A 12 18.695 0.918 10.324 1.00 3.23 H new ATOM 0 HG13 ILE A 12 19.166 1.825 8.901 1.00 3.23 H new ATOM 0 HG21 ILE A 12 20.033 -0.867 11.129 1.00 44.33 H new ATOM 0 HG22 ILE A 12 21.684 -0.954 10.470 1.00 44.33 H new ATOM 0 HG23 ILE A 12 21.050 0.593 11.079 1.00 44.33 H new ATOM 0 HD11 ILE A 12 16.935 0.863 8.627 1.00 24.23 H new ATOM 0 HD12 ILE A 12 18.069 0.152 7.455 1.00 24.23 H new ATOM 0 HD13 ILE A 12 17.591 -0.769 8.900 1.00 24.23 H new ATOM 203 N GLY A 13 22.298 -1.121 7.166 1.00 14.02 N ATOM 204 CA GLY A 13 23.352 -2.059 6.829 1.00 71.35 C ATOM 205 C GLY A 13 24.532 -1.387 6.156 1.00 64.43 C ATOM 206 O GLY A 13 25.671 -1.836 6.292 1.00 41.33 O ATOM 0 H GLY A 13 21.427 -1.252 6.651 1.00 14.02 H new ATOM 0 HA2 GLY A 13 23.692 -2.560 7.735 1.00 71.35 H new ATOM 0 HA3 GLY A 13 22.952 -2.829 6.170 1.00 71.35 H new ATOM 210 N TYR A 14 24.261 -0.311 5.427 1.00 45.33 N ATOM 211 CA TYR A 14 25.310 0.422 4.726 1.00 32.15 C ATOM 212 C TYR A 14 26.410 0.854 5.691 1.00 20.21 C ATOM 213 O TYR A 14 27.591 0.596 5.459 1.00 13.01 O ATOM 214 CB TYR A 14 24.723 1.647 4.023 1.00 33.14 C ATOM 215 CG TYR A 14 25.612 2.205 2.935 1.00 31.41 C ATOM 216 CD1 TYR A 14 26.634 3.097 3.235 1.00 73.14 C ATOM 217 CD2 TYR A 14 25.431 1.838 1.607 1.00 14.11 C ATOM 218 CE1 TYR A 14 27.448 3.609 2.243 1.00 11.53 C ATOM 219 CE2 TYR A 14 26.241 2.344 0.609 1.00 11.53 C ATOM 220 CZ TYR A 14 27.248 3.230 0.932 1.00 13.14 C ATOM 221 OH TYR A 14 28.058 3.737 -0.058 1.00 14.31 O ATOM 0 H TYR A 14 23.324 0.074 5.305 1.00 45.33 H new ATOM 0 HA TYR A 14 25.746 -0.242 3.980 1.00 32.15 H new ATOM 0 HB2 TYR A 14 23.758 1.380 3.591 1.00 33.14 H new ATOM 0 HB3 TYR A 14 24.536 2.425 4.763 1.00 33.14 H new ATOM 0 HD1 TYR A 14 26.795 3.395 4.261 1.00 73.14 H new ATOM 0 HD2 TYR A 14 24.643 1.145 1.351 1.00 14.11 H new ATOM 0 HE1 TYR A 14 28.237 4.303 2.493 1.00 11.53 H new ATOM 0 HE2 TYR A 14 26.087 2.048 -0.418 1.00 11.53 H new ATOM 0 HH TYR A 14 27.785 3.369 -0.924 1.00 14.31 H new ATOM 231 N ALA A 15 26.013 1.512 6.775 1.00 54.41 N ATOM 232 CA ALA A 15 26.963 1.978 7.777 1.00 50.40 C ATOM 233 C ALA A 15 27.567 0.809 8.546 1.00 23.43 C ATOM 234 O ALA A 15 28.776 0.762 8.777 1.00 52.23 O ATOM 235 CB ALA A 15 26.287 2.949 8.734 1.00 43.30 C ATOM 0 H ALA A 15 25.039 1.734 6.982 1.00 54.41 H new ATOM 0 HA ALA A 15 27.772 2.496 7.262 1.00 50.40 H new ATOM 0 HB1 ALA A 15 27.008 3.289 9.477 1.00 43.30 H new ATOM 0 HB2 ALA A 15 25.909 3.806 8.176 1.00 43.30 H new ATOM 0 HB3 ALA A 15 25.458 2.449 9.235 1.00 43.30 H new ATOM 241 N PHE A 16 26.719 -0.135 8.942 1.00 10.41 N ATOM 242 CA PHE A 16 27.170 -1.304 9.688 1.00 74.15 C ATOM 243 C PHE A 16 28.324 -1.996 8.968 1.00 2.35 C ATOM 244 O PHE A 16 29.390 -2.208 9.544 1.00 4.02 O ATOM 245 CB PHE A 16 26.014 -2.287 9.883 1.00 75.31 C ATOM 246 CG PHE A 16 25.498 -2.334 11.293 1.00 51.31 C ATOM 247 CD1 PHE A 16 26.342 -2.656 12.343 1.00 21.40 C ATOM 248 CD2 PHE A 16 24.169 -2.055 11.568 1.00 72.11 C ATOM 249 CE1 PHE A 16 25.871 -2.700 13.642 1.00 51.32 C ATOM 250 CE2 PHE A 16 23.692 -2.096 12.865 1.00 61.45 C ATOM 251 CZ PHE A 16 24.544 -2.420 13.903 1.00 72.34 C ATOM 0 H PHE A 16 25.716 -0.113 8.759 1.00 10.41 H new ATOM 0 HA PHE A 16 27.522 -0.969 10.664 1.00 74.15 H new ATOM 0 HB2 PHE A 16 25.198 -2.013 9.215 1.00 75.31 H new ATOM 0 HB3 PHE A 16 26.343 -3.285 9.592 1.00 75.31 H new ATOM 0 HD1 PHE A 16 27.381 -2.875 12.144 1.00 21.40 H new ATOM 0 HD2 PHE A 16 23.498 -1.803 10.760 1.00 72.11 H new ATOM 0 HE1 PHE A 16 26.540 -2.953 14.451 1.00 51.32 H new ATOM 0 HE2 PHE A 16 22.654 -1.875 13.066 1.00 61.45 H new ATOM 0 HZ PHE A 16 24.173 -2.454 14.917 1.00 72.34 H new ATOM 261 N GLY A 17 28.102 -2.346 7.705 1.00 42.50 N ATOM 262 CA GLY A 17 29.132 -3.010 6.927 1.00 33.04 C ATOM 263 C GLY A 17 30.433 -2.233 6.905 1.00 62.32 C ATOM 264 O GLY A 17 31.513 -2.820 6.844 1.00 61.31 O ATOM 0 H GLY A 17 27.227 -2.182 7.206 1.00 42.50 H new ATOM 0 HA2 GLY A 17 29.312 -4.002 7.340 1.00 33.04 H new ATOM 0 HA3 GLY A 17 28.778 -3.149 5.905 1.00 33.04 H new ATOM 268 N ALA A 18 30.331 -0.909 6.952 1.00 21.13 N ATOM 269 CA ALA A 18 31.509 -0.051 6.937 1.00 23.02 C ATOM 270 C ALA A 18 32.217 -0.067 8.288 1.00 41.32 C ATOM 271 O ALA A 18 33.444 -0.138 8.356 1.00 22.32 O ATOM 272 CB ALA A 18 31.122 1.371 6.559 1.00 71.24 C ATOM 0 H ALA A 18 29.444 -0.407 7.001 1.00 21.13 H new ATOM 0 HA ALA A 18 32.200 -0.439 6.189 1.00 23.02 H new ATOM 0 HB1 ALA A 18 32.012 2.001 6.552 1.00 71.24 H new ATOM 0 HB2 ALA A 18 30.668 1.373 5.568 1.00 71.24 H new ATOM 0 HB3 ALA A 18 30.409 1.759 7.286 1.00 71.24 H new ATOM 278 N VAL A 19 31.436 0.002 9.361 1.00 32.41 N ATOM 279 CA VAL A 19 31.988 -0.005 10.710 1.00 21.25 C ATOM 280 C VAL A 19 32.908 -1.203 10.922 1.00 53.41 C ATOM 281 O VAL A 19 33.873 -1.129 11.682 1.00 73.32 O ATOM 282 CB VAL A 19 30.873 -0.034 11.773 1.00 4.10 C ATOM 283 CG1 VAL A 19 31.467 -0.173 13.166 1.00 2.25 C ATOM 284 CG2 VAL A 19 30.011 1.215 11.674 1.00 42.40 C ATOM 0 H VAL A 19 30.419 0.063 9.322 1.00 32.41 H new ATOM 0 HA VAL A 19 32.562 0.915 10.821 1.00 21.25 H new ATOM 0 HB VAL A 19 30.239 -0.901 11.587 1.00 4.10 H new ATOM 0 HG11 VAL A 19 30.665 -0.192 13.903 1.00 2.25 H new ATOM 0 HG12 VAL A 19 32.038 -1.100 13.227 1.00 2.25 H new ATOM 0 HG13 VAL A 19 32.125 0.672 13.367 1.00 2.25 H new ATOM 0 HG21 VAL A 19 29.229 1.178 12.432 1.00 42.40 H new ATOM 0 HG22 VAL A 19 30.630 2.098 11.834 1.00 42.40 H new ATOM 0 HG23 VAL A 19 29.556 1.266 10.685 1.00 42.40 H new ATOM 294 N GLU A 20 32.601 -2.304 10.244 1.00 64.23 N ATOM 295 CA GLU A 20 33.401 -3.518 10.358 1.00 22.02 C ATOM 296 C GLU A 20 34.708 -3.384 9.582 1.00 50.23 C ATOM 297 O GLU A 20 35.790 -3.605 10.125 1.00 65.55 O ATOM 298 CB GLU A 20 32.613 -4.725 9.846 1.00 34.22 C ATOM 299 CG GLU A 20 31.130 -4.668 10.175 1.00 3.12 C ATOM 300 CD GLU A 20 30.518 -6.044 10.349 1.00 32.04 C ATOM 301 OE1 GLU A 20 30.915 -6.969 9.610 1.00 10.24 O ATOM 302 OE2 GLU A 20 29.641 -6.196 11.226 1.00 51.33 O ATOM 0 H GLU A 20 31.805 -2.381 9.611 1.00 64.23 H new ATOM 0 HA GLU A 20 33.638 -3.668 11.411 1.00 22.02 H new ATOM 0 HB2 GLU A 20 32.734 -4.795 8.765 1.00 34.22 H new ATOM 0 HB3 GLU A 20 33.037 -5.633 10.274 1.00 34.22 H new ATOM 0 HG2 GLU A 20 30.986 -4.092 11.089 1.00 3.12 H new ATOM 0 HG3 GLU A 20 30.605 -4.139 9.379 1.00 3.12 H new ATOM 309 N ARG A 21 34.598 -3.020 8.308 1.00 31.02 N ATOM 310 CA ARG A 21 35.770 -2.858 7.456 1.00 54.11 C ATOM 311 C ARG A 21 36.732 -1.830 8.044 1.00 31.23 C ATOM 312 O ARG A 21 37.942 -1.908 7.836 1.00 42.12 O ATOM 313 CB ARG A 21 35.348 -2.431 6.049 1.00 50.32 C ATOM 314 CG ARG A 21 35.313 -3.575 5.049 1.00 21.45 C ATOM 315 CD ARG A 21 36.119 -3.250 3.802 1.00 60.24 C ATOM 316 NE ARG A 21 37.556 -3.375 4.030 1.00 20.20 N ATOM 317 CZ ARG A 21 38.184 -4.541 4.139 1.00 42.41 C ATOM 318 NH1 ARG A 21 37.505 -5.675 4.040 1.00 23.21 N ATOM 319 NH2 ARG A 21 39.494 -4.573 4.346 1.00 4.44 N ATOM 0 H ARG A 21 33.710 -2.832 7.844 1.00 31.02 H new ATOM 0 HA ARG A 21 36.282 -3.818 7.399 1.00 54.11 H new ATOM 0 HB2 ARG A 21 34.360 -1.973 6.099 1.00 50.32 H new ATOM 0 HB3 ARG A 21 36.036 -1.666 5.689 1.00 50.32 H new ATOM 0 HG2 ARG A 21 35.708 -4.478 5.514 1.00 21.45 H new ATOM 0 HG3 ARG A 21 34.280 -3.785 4.771 1.00 21.45 H new ATOM 0 HD2 ARG A 21 35.821 -3.918 2.994 1.00 60.24 H new ATOM 0 HD3 ARG A 21 35.891 -2.235 3.477 1.00 60.24 H new ATOM 0 HE ARG A 21 38.108 -2.521 4.110 1.00 20.20 H new ATOM 0 HH11 ARG A 21 36.498 -5.654 3.880 1.00 23.21 H new ATOM 0 HH12 ARG A 21 37.990 -6.569 4.124 1.00 23.21 H new ATOM 0 HH21 ARG A 21 40.020 -3.702 4.422 1.00 4.44 H new ATOM 0 HH22 ARG A 21 39.975 -5.468 4.430 1.00 4.44 H new ATOM 333 N ALA A 22 36.185 -0.868 8.780 1.00 54.14 N ATOM 334 CA ALA A 22 36.994 0.174 9.399 1.00 0.11 C ATOM 335 C ALA A 22 38.027 -0.424 10.348 1.00 33.41 C ATOM 336 O ALA A 22 39.212 -0.102 10.275 1.00 5.41 O ATOM 337 CB ALA A 22 36.105 1.163 10.139 1.00 43.03 C ATOM 0 H ALA A 22 35.184 -0.789 8.962 1.00 54.14 H new ATOM 0 HA ALA A 22 37.528 0.702 8.609 1.00 0.11 H new ATOM 0 HB1 ALA A 22 36.723 1.936 10.596 1.00 43.03 H new ATOM 0 HB2 ALA A 22 35.409 1.623 9.437 1.00 43.03 H new ATOM 0 HB3 ALA A 22 35.545 0.640 10.914 1.00 43.03 H new ATOM 343 N VAL A 23 37.569 -1.298 11.239 1.00 13.13 N ATOM 344 CA VAL A 23 38.453 -1.942 12.203 1.00 62.01 C ATOM 345 C VAL A 23 39.182 -3.125 11.575 1.00 50.30 C ATOM 346 O VAL A 23 40.284 -3.482 11.993 1.00 20.22 O ATOM 347 CB VAL A 23 37.676 -2.430 13.440 1.00 75.24 C ATOM 348 CG1 VAL A 23 38.620 -2.652 14.611 1.00 70.50 C ATOM 349 CG2 VAL A 23 36.582 -1.438 13.806 1.00 30.45 C ATOM 0 H VAL A 23 36.590 -1.576 11.313 1.00 13.13 H new ATOM 0 HA VAL A 23 39.181 -1.193 12.514 1.00 62.01 H new ATOM 0 HB VAL A 23 37.205 -3.383 13.200 1.00 75.24 H new ATOM 0 HG11 VAL A 23 38.053 -2.997 15.476 1.00 70.50 H new ATOM 0 HG12 VAL A 23 39.363 -3.403 14.342 1.00 70.50 H new ATOM 0 HG13 VAL A 23 39.122 -1.716 14.856 1.00 70.50 H new ATOM 0 HG21 VAL A 23 36.043 -1.798 14.682 1.00 30.45 H new ATOM 0 HG22 VAL A 23 37.029 -0.469 14.028 1.00 30.45 H new ATOM 0 HG23 VAL A 23 35.890 -1.335 12.970 1.00 30.45 H new ATOM 359 N LEU A 24 38.560 -3.729 10.568 1.00 4.52 N ATOM 360 CA LEU A 24 39.150 -4.872 9.881 1.00 70.15 C ATOM 361 C LEU A 24 40.528 -4.524 9.327 1.00 1.45 C ATOM 362 O LEU A 24 41.403 -5.382 9.227 1.00 61.54 O ATOM 363 CB LEU A 24 38.235 -5.337 8.746 1.00 23.10 C ATOM 364 CG LEU A 24 38.082 -6.850 8.584 1.00 4.14 C ATOM 365 CD1 LEU A 24 36.750 -7.315 9.152 1.00 64.44 C ATOM 366 CD2 LEU A 24 38.208 -7.245 7.120 1.00 21.23 C ATOM 0 H LEU A 24 37.648 -3.446 10.210 1.00 4.52 H new ATOM 0 HA LEU A 24 39.263 -5.680 10.604 1.00 70.15 H new ATOM 0 HB2 LEU A 24 37.246 -4.907 8.904 1.00 23.10 H new ATOM 0 HB3 LEU A 24 38.614 -4.928 7.810 1.00 23.10 H new ATOM 0 HG LEU A 24 38.881 -7.339 9.141 1.00 4.14 H new ATOM 0 HD11 LEU A 24 36.658 -8.394 9.028 1.00 64.44 H new ATOM 0 HD12 LEU A 24 36.700 -7.066 10.212 1.00 64.44 H new ATOM 0 HD13 LEU A 24 35.936 -6.819 8.624 1.00 64.44 H new ATOM 0 HD21 LEU A 24 38.097 -8.325 7.024 1.00 21.23 H new ATOM 0 HD22 LEU A 24 37.431 -6.747 6.541 1.00 21.23 H new ATOM 0 HD23 LEU A 24 39.187 -6.946 6.746 1.00 21.23 H new