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 -11.771 2.504 1.204 1.00 62.43 N ATOM 171 CA ALA A 11 -12.498 3.295 0.225 1.00 51.34 C ATOM 172 C ALA A 11 -13.985 3.302 0.585 1.00 31.44 C ATOM 173 O ALA A 11 -14.573 4.364 0.786 1.00 51.04 O ATOM 174 CB ALA A 11 -12.241 2.735 -1.175 1.00 34.10 C ATOM 0 HA ALA A 11 -12.151 4.328 0.232 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -12.786 3.328 -1.910 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -11.174 2.778 -1.394 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -12.580 1.700 -1.221 1.00 34.10 H new ATOM 180 N ILE A 12 -14.550 2.106 0.656 1.00 10.41 N ATOM 181 CA ILE A 12 -15.958 1.962 0.987 1.00 0.11 C ATOM 182 C ILE A 12 -16.188 2.426 2.427 1.00 73.14 C ATOM 183 O ILE A 12 -17.248 2.957 2.749 1.00 4.51 O ATOM 184 CB ILE A 12 -16.427 0.530 0.720 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.852 0.314 1.236 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.446 -0.487 1.306 1.00 35.32 C ATOM 187 CD1 ILE A 12 -17.869 0.184 2.760 1.00 12.32 C ATOM 0 H ILE A 12 -14.059 1.228 0.490 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.568 2.598 0.345 1.00 0.11 H new ATOM 0 HB ILE A 12 -16.447 0.373 -0.359 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -18.483 1.149 0.932 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -18.273 -0.585 0.786 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.803 -1.496 1.102 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.465 -0.350 0.851 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -15.370 -0.340 2.383 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -18.893 0.031 3.101 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -17.256 -0.666 3.059 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -17.470 1.094 3.207 1.00 12.32 H new ATOM 199 N GLY A 13 -15.176 2.206 3.255 1.00 42.02 N ATOM 200 CA GLY A 13 -15.254 2.595 4.653 1.00 33.53 C ATOM 201 C GLY A 13 -15.231 4.117 4.800 1.00 10.52 C ATOM 202 O GLY A 13 -15.779 4.661 5.758 1.00 23.01 O ATOM 0 H GLY A 13 -14.298 1.763 2.984 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -16.168 2.197 5.095 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -14.419 2.160 5.202 1.00 33.53 H new ATOM 206 N TYR A 14 -14.590 4.764 3.837 1.00 14.02 N ATOM 207 CA TYR A 14 -14.487 6.213 3.847 1.00 70.43 C ATOM 208 C TYR A 14 -15.814 6.860 3.445 1.00 14.24 C ATOM 209 O TYR A 14 -16.272 7.800 4.093 1.00 60.31 O ATOM 210 CB TYR A 14 -13.424 6.568 2.806 1.00 14.31 C ATOM 211 CG TYR A 14 -13.549 7.988 2.249 1.00 4.42 C ATOM 212 CD1 TYR A 14 -13.130 9.065 3.003 1.00 53.34 C ATOM 213 CD2 TYR A 14 -14.081 8.190 0.991 1.00 41.55 C ATOM 214 CE1 TYR A 14 -13.248 10.400 2.478 1.00 41.30 C ATOM 215 CE2 TYR A 14 -14.199 9.526 0.467 1.00 55.51 C ATOM 216 CZ TYR A 14 -13.776 10.565 1.236 1.00 42.45 C ATOM 217 OH TYR A 14 -13.887 11.827 0.740 1.00 60.40 O ATOM 0 H TYR A 14 -14.136 4.310 3.044 1.00 14.02 H new ATOM 0 HA TYR A 14 -14.232 6.572 4.844 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -12.437 6.450 3.254 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -13.486 5.858 1.981 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -12.714 8.906 3.987 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -14.408 7.347 0.401 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -12.924 11.252 3.058 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -14.614 9.699 -0.515 1.00 55.51 H new ATOM 0 HH TYR A 14 -14.280 11.793 -0.157 1.00 60.40 H new ATOM 227 N ALA A 15 -16.394 6.330 2.380 1.00 33.33 N ATOM 228 CA ALA A 15 -17.660 6.843 1.883 1.00 61.23 C ATOM 229 C ALA A 15 -18.777 6.463 2.856 1.00 51.23 C ATOM 230 O ALA A 15 -19.556 7.317 3.278 1.00 13.42 O ATOM 231 CB ALA A 15 -17.910 6.308 0.471 1.00 42.44 C ATOM 0 H ALA A 15 -16.011 5.550 1.846 1.00 33.33 H new ATOM 0 HA ALA A 15 -17.634 7.931 1.819 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -18.859 6.693 0.099 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -17.104 6.631 -0.188 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -17.945 5.219 0.495 1.00 42.44 H new ATOM 237 N PHE A 16 -18.820 5.180 3.186 1.00 72.32 N ATOM 238 CA PHE A 16 -19.829 4.677 4.103 1.00 10.04 C ATOM 239 C PHE A 16 -19.587 5.192 5.523 1.00 61.43 C ATOM 240 O PHE A 16 -20.473 5.790 6.129 1.00 11.24 O ATOM 241 CB PHE A 16 -19.714 3.151 4.100 1.00 75.50 C ATOM 242 CG PHE A 16 -21.005 2.429 4.492 1.00 65.01 C ATOM 243 CD1 PHE A 16 -21.931 3.061 5.262 1.00 14.42 C ATOM 244 CD2 PHE A 16 -21.225 1.154 4.071 1.00 2.10 C ATOM 245 CE1 PHE A 16 -23.128 2.391 5.625 1.00 32.25 C ATOM 246 CE2 PHE A 16 -22.423 0.485 4.435 1.00 4.54 C ATOM 247 CZ PHE A 16 -23.349 1.116 5.205 1.00 75.03 C ATOM 0 H PHE A 16 -18.173 4.474 2.835 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.817 5.012 3.788 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -19.413 2.821 3.106 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.921 2.855 4.787 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -21.755 4.073 5.597 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -20.489 0.652 3.461 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -23.864 2.893 6.235 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -22.599 -0.526 4.100 1.00 4.54 H new ATOM 0 HZ PHE A 16 -24.259 0.606 5.483 1.00 75.03 H new ATOM 257 N GLY A 17 -18.381 4.941 6.011 1.00 31.25 N ATOM 258 CA GLY A 17 -18.010 5.373 7.348 1.00 1.51 C ATOM 259 C GLY A 17 -18.168 6.887 7.499 1.00 71.55 C ATOM 260 O GLY A 17 -18.256 7.398 8.615 1.00 12.31 O ATOM 0 H GLY A 17 -17.648 4.444 5.505 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -18.632 4.864 8.084 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.978 5.089 7.552 1.00 1.51 H new ATOM 264 N ALA A 18 -18.199 7.564 6.360 1.00 10.12 N ATOM 265 CA ALA A 18 -18.344 9.010 6.352 1.00 31.33 C ATOM 266 C ALA A 18 -19.770 9.376 6.770 1.00 53.22 C ATOM 267 O ALA A 18 -19.966 10.199 7.663 1.00 31.25 O ATOM 268 CB ALA A 18 -17.986 9.550 4.966 1.00 62.04 C ATOM 0 H ALA A 18 -18.126 7.138 5.436 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.662 9.469 7.067 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -18.094 10.635 4.959 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.955 9.287 4.728 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -18.653 9.114 4.222 1.00 62.04 H new ATOM 274 N VAL A 19 -20.728 8.747 6.106 1.00 75.24 N ATOM 275 CA VAL A 19 -22.129 8.998 6.397 1.00 21.44 C ATOM 276 C VAL A 19 -22.446 8.510 7.813 1.00 20.13 C ATOM 277 O VAL A 19 -23.255 9.115 8.515 1.00 40.13 O ATOM 278 CB VAL A 19 -23.011 8.346 5.330 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.813 9.019 3.970 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.743 6.841 5.242 1.00 4.32 C ATOM 0 H VAL A 19 -20.562 8.064 5.367 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.340 10.067 6.365 1.00 21.44 H new ATOM 0 HB VAL A 19 -24.051 8.484 5.624 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.451 8.537 3.229 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.076 10.074 4.044 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.770 8.926 3.666 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -23.383 6.402 4.476 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -21.698 6.672 4.983 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.958 6.376 6.204 1.00 4.32 H new ATOM 290 N GLU A 20 -21.790 7.423 8.190 1.00 53.44 N ATOM 291 CA GLU A 20 -21.991 6.847 9.510 1.00 24.40 C ATOM 292 C GLU A 20 -21.373 7.748 10.581 1.00 34.13 C ATOM 293 O GLU A 20 -21.878 7.823 11.700 1.00 2.22 O ATOM 294 CB GLU A 20 -21.417 5.432 9.584 1.00 23.33 C ATOM 295 CG GLU A 20 -22.113 4.504 8.586 1.00 70.53 C ATOM 296 CD GLU A 20 -23.453 4.011 9.139 1.00 11.13 C ATOM 297 OE1 GLU A 20 -24.508 4.555 8.782 1.00 71.23 O ATOM 298 OE2 GLU A 20 -23.371 3.025 9.967 1.00 34.11 O ATOM 0 H GLU A 20 -21.119 6.925 7.605 1.00 53.44 H new ATOM 0 HA GLU A 20 -23.063 6.778 9.696 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -20.347 5.459 9.376 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -21.536 5.040 10.594 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -22.275 5.031 7.646 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -21.470 3.652 8.367 1.00 70.53 H new ATOM 306 N ARG A 21 -20.289 8.407 10.201 1.00 31.12 N ATOM 307 CA ARG A 21 -19.595 9.298 11.115 1.00 13.02 C ATOM 308 C ARG A 21 -20.568 10.331 11.688 1.00 41.42 C ATOM 309 O ARG A 21 -20.514 10.648 12.875 1.00 24.24 O ATOM 310 CB ARG A 21 -18.447 10.024 10.412 1.00 43.11 C ATOM 311 CG ARG A 21 -17.093 9.460 10.847 1.00 43.42 C ATOM 312 CD ARG A 21 -15.947 10.155 10.110 1.00 4.14 C ATOM 313 NE ARG A 21 -15.789 11.539 10.609 1.00 25.42 N ATOM 314 CZ ARG A 21 -15.263 11.855 11.811 1.00 62.14 C ATOM 315 NH1 ARG A 21 -14.839 10.886 12.649 1.00 72.23 N ATOM 316 NH2 ARG A 21 -15.170 13.126 12.155 1.00 31.42 N ATOM 0 H ARG A 21 -19.874 8.342 9.272 1.00 31.12 H new ATOM 0 HA ARG A 21 -19.185 8.692 11.923 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -18.556 9.925 9.332 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -18.492 11.089 10.640 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -16.970 9.589 11.922 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -17.061 8.389 10.649 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -15.021 9.599 10.255 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.147 10.167 9.039 1.00 4.14 H new ATOM 0 HE ARG A 21 -16.097 12.302 10.007 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -14.915 9.906 12.376 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -14.443 11.133 13.556 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -15.493 13.852 11.516 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -14.775 13.382 13.060 1.00 31.42 H new