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 17.993 -2.027 4.522 1.00 72.43 N ATOM 154 CA TYR A 10 18.837 -1.985 3.334 1.00 63.42 C ATOM 155 C TYR A 10 19.591 -0.662 3.248 1.00 51.44 C ATOM 156 O TYR A 10 20.821 -0.633 3.263 1.00 0.33 O ATOM 157 CB TYR A 10 17.993 -2.187 2.075 1.00 73.24 C ATOM 158 CG TYR A 10 17.587 -3.625 1.841 1.00 23.04 C ATOM 159 CD1 TYR A 10 16.806 -4.306 2.767 1.00 54.40 C ATOM 160 CD2 TYR A 10 17.986 -4.303 0.697 1.00 64.35 C ATOM 161 CE1 TYR A 10 16.433 -5.620 2.559 1.00 42.44 C ATOM 162 CE2 TYR A 10 17.618 -5.617 0.479 1.00 14.32 C ATOM 163 CZ TYR A 10 16.841 -6.271 1.413 1.00 2.51 C ATOM 164 OH TYR A 10 16.473 -7.579 1.201 1.00 71.30 O ATOM 0 HA TYR A 10 19.565 -2.793 3.408 1.00 63.42 H new ATOM 0 HB2 TYR A 10 17.096 -1.572 2.147 1.00 73.24 H new ATOM 0 HB3 TYR A 10 18.554 -1.832 1.211 1.00 73.24 H new ATOM 0 HD1 TYR A 10 16.485 -3.799 3.665 1.00 54.40 H new ATOM 0 HD2 TYR A 10 18.595 -3.794 -0.036 1.00 64.35 H new ATOM 0 HE1 TYR A 10 15.826 -6.134 3.289 1.00 42.44 H new ATOM 0 HE2 TYR A 10 17.937 -6.129 -0.417 1.00 14.32 H new ATOM 0 HH TYR A 10 16.841 -7.888 0.347 1.00 71.30 H new ATOM 174 N ALA A 11 18.842 0.433 3.157 1.00 25.11 N ATOM 175 CA ALA A 11 19.438 1.761 3.071 1.00 31.52 C ATOM 176 C ALA A 11 20.265 2.073 4.314 1.00 73.21 C ATOM 177 O ALA A 11 21.397 2.546 4.214 1.00 2.14 O ATOM 178 CB ALA A 11 18.356 2.813 2.877 1.00 61.44 C ATOM 0 H ALA A 11 17.822 0.426 3.141 1.00 25.11 H new ATOM 0 HA ALA A 11 20.105 1.778 2.209 1.00 31.52 H new ATOM 0 HB1 ALA A 11 18.815 3.800 2.814 1.00 61.44 H new ATOM 0 HB2 ALA A 11 17.810 2.608 1.956 1.00 61.44 H new ATOM 0 HB3 ALA A 11 17.667 2.786 3.721 1.00 61.44 H new ATOM 184 N ILE A 12 19.692 1.806 5.483 1.00 73.24 N ATOM 185 CA ILE A 12 20.377 2.058 6.744 1.00 13.41 C ATOM 186 C ILE A 12 21.659 1.239 6.847 1.00 12.30 C ATOM 187 O ILE A 12 22.720 1.767 7.177 1.00 62.14 O ATOM 188 CB ILE A 12 19.475 1.733 7.949 1.00 11.14 C ATOM 189 CG1 ILE A 12 18.093 2.364 7.765 1.00 21.12 C ATOM 190 CG2 ILE A 12 20.118 2.221 9.239 1.00 21.41 C ATOM 191 CD1 ILE A 12 16.991 1.351 7.544 1.00 43.43 C ATOM 0 H ILE A 12 18.755 1.415 5.583 1.00 73.24 H new ATOM 0 HA ILE A 12 20.625 3.119 6.762 1.00 13.41 H new ATOM 0 HB ILE A 12 19.354 0.652 8.012 1.00 11.14 H new ATOM 0 HG12 ILE A 12 17.855 2.961 8.645 1.00 21.12 H new ATOM 0 HG13 ILE A 12 18.124 3.046 6.915 1.00 21.12 H new ATOM 0 HG21 ILE A 12 19.468 1.984 10.082 1.00 21.41 H new ATOM 0 HG22 ILE A 12 21.081 1.729 9.374 1.00 21.41 H new ATOM 0 HG23 ILE A 12 20.265 3.300 9.187 1.00 21.41 H new ATOM 0 HD11 ILE A 12 16.040 1.869 7.421 1.00 43.43 H new ATOM 0 HD12 ILE A 12 17.206 0.770 6.647 1.00 43.43 H new ATOM 0 HD13 ILE A 12 16.933 0.684 8.404 1.00 43.43 H new ATOM 203 N GLY A 13 21.553 -0.055 6.561 1.00 53.24 N ATOM 204 CA GLY A 13 22.711 -0.926 6.625 1.00 23.30 C ATOM 205 C GLY A 13 23.750 -0.589 5.574 1.00 53.24 C ATOM 206 O GLY A 13 24.944 -0.812 5.776 1.00 14.32 O ATOM 0 H GLY A 13 20.685 -0.515 6.286 1.00 53.24 H new ATOM 0 HA2 GLY A 13 23.163 -0.852 7.614 1.00 23.30 H new ATOM 0 HA3 GLY A 13 22.391 -1.960 6.497 1.00 23.30 H new ATOM 210 N TYR A 14 23.295 -0.052 4.447 1.00 44.31 N ATOM 211 CA TYR A 14 24.193 0.313 3.358 1.00 44.23 C ATOM 212 C TYR A 14 25.284 1.262 3.845 1.00 12.43 C ATOM 213 O TYR A 14 26.472 1.023 3.632 1.00 32.42 O ATOM 214 CB TYR A 14 23.408 0.963 2.217 1.00 2.44 C ATOM 215 CG TYR A 14 24.147 0.968 0.898 1.00 25.35 C ATOM 216 CD1 TYR A 14 25.060 1.970 0.594 1.00 52.21 C ATOM 217 CD2 TYR A 14 23.934 -0.032 -0.043 1.00 1.11 C ATOM 218 CE1 TYR A 14 25.737 1.978 -0.610 1.00 53.32 C ATOM 219 CE2 TYR A 14 24.608 -0.033 -1.249 1.00 53.41 C ATOM 220 CZ TYR A 14 25.508 0.975 -1.528 1.00 75.23 C ATOM 221 OH TYR A 14 26.181 0.979 -2.728 1.00 71.53 O ATOM 0 H TYR A 14 22.310 0.140 4.264 1.00 44.31 H new ATOM 0 HA TYR A 14 24.666 -0.598 2.992 1.00 44.23 H new ATOM 0 HB2 TYR A 14 22.462 0.436 2.092 1.00 2.44 H new ATOM 0 HB3 TYR A 14 23.167 1.990 2.492 1.00 2.44 H new ATOM 0 HD1 TYR A 14 25.244 2.756 1.311 1.00 52.21 H new ATOM 0 HD2 TYR A 14 23.230 -0.822 0.172 1.00 1.11 H new ATOM 0 HE1 TYR A 14 26.442 2.766 -0.831 1.00 53.32 H new ATOM 0 HE2 TYR A 14 24.431 -0.818 -1.969 1.00 53.41 H new ATOM 0 HH TYR A 14 25.906 0.203 -3.260 1.00 71.53 H new ATOM 231 N ALA A 15 24.870 2.341 4.502 1.00 53.23 N ATOM 232 CA ALA A 15 25.810 3.326 5.023 1.00 54.03 C ATOM 233 C ALA A 15 26.606 2.759 6.193 1.00 1.30 C ATOM 234 O ALA A 15 27.826 2.913 6.259 1.00 31.31 O ATOM 235 CB ALA A 15 25.072 4.588 5.446 1.00 72.34 C ATOM 0 H ALA A 15 23.890 2.555 4.686 1.00 53.23 H new ATOM 0 HA ALA A 15 26.512 3.578 4.228 1.00 54.03 H new ATOM 0 HB1 ALA A 15 25.786 5.315 5.833 1.00 72.34 H new ATOM 0 HB2 ALA A 15 24.553 5.012 4.586 1.00 72.34 H new ATOM 0 HB3 ALA A 15 24.347 4.343 6.222 1.00 72.34 H new ATOM 241 N PHE A 16 25.909 2.104 7.115 1.00 12.34 N ATOM 242 CA PHE A 16 26.551 1.516 8.285 1.00 62.02 C ATOM 243 C PHE A 16 27.714 0.618 7.872 1.00 30.05 C ATOM 244 O PHE A 16 28.816 0.726 8.408 1.00 43.01 O ATOM 245 CB PHE A 16 25.536 0.713 9.101 1.00 62.33 C ATOM 246 CG PHE A 16 25.052 1.430 10.329 1.00 61.35 C ATOM 247 CD1 PHE A 16 25.946 1.843 11.303 1.00 32.44 C ATOM 248 CD2 PHE A 16 23.703 1.690 10.508 1.00 1.21 C ATOM 249 CE1 PHE A 16 25.504 2.503 12.434 1.00 33.03 C ATOM 250 CE2 PHE A 16 23.255 2.350 11.637 1.00 42.44 C ATOM 251 CZ PHE A 16 24.156 2.756 12.601 1.00 4.25 C ATOM 0 H PHE A 16 24.899 1.967 7.075 1.00 12.34 H new ATOM 0 HA PHE A 16 26.941 2.326 8.901 1.00 62.02 H new ATOM 0 HB2 PHE A 16 24.681 0.474 8.469 1.00 62.33 H new ATOM 0 HB3 PHE A 16 25.988 -0.234 9.397 1.00 62.33 H new ATOM 0 HD1 PHE A 16 27.001 1.647 11.177 1.00 32.44 H new ATOM 0 HD2 PHE A 16 22.994 1.374 9.757 1.00 1.21 H new ATOM 0 HE1 PHE A 16 26.211 2.820 13.186 1.00 33.03 H new ATOM 0 HE2 PHE A 16 22.201 2.548 11.765 1.00 42.44 H new ATOM 0 HZ PHE A 16 23.808 3.271 13.484 1.00 4.25 H new ATOM 261 N GLY A 17 27.458 -0.270 6.916 1.00 2.21 N ATOM 262 CA GLY A 17 28.492 -1.174 6.448 1.00 31.41 C ATOM 263 C GLY A 17 29.742 -0.444 5.999 1.00 11.11 C ATOM 264 O GLY A 17 30.855 -0.940 6.171 1.00 34.44 O ATOM 0 H GLY A 17 26.553 -0.379 6.458 1.00 2.21 H new ATOM 0 HA2 GLY A 17 28.749 -1.871 7.246 1.00 31.41 H new ATOM 0 HA3 GLY A 17 28.104 -1.767 5.620 1.00 31.41 H new ATOM 268 N ALA A 18 29.559 0.738 5.420 1.00 13.21 N ATOM 269 CA ALA A 18 30.681 1.538 4.945 1.00 12.32 C ATOM 270 C ALA A 18 31.416 2.197 6.107 1.00 1.05 C ATOM 271 O ALA A 18 32.646 2.220 6.144 1.00 64.20 O ATOM 272 CB ALA A 18 30.198 2.591 3.959 1.00 41.33 C ATOM 0 H ALA A 18 28.644 1.163 5.269 1.00 13.21 H new ATOM 0 HA ALA A 18 31.380 0.873 4.437 1.00 12.32 H new ATOM 0 HB1 ALA A 18 31.046 3.181 3.612 1.00 41.33 H new ATOM 0 HB2 ALA A 18 29.724 2.102 3.108 1.00 41.33 H new ATOM 0 HB3 ALA A 18 29.477 3.245 4.449 1.00 41.33 H new ATOM 278 N VAL A 19 30.654 2.733 7.056 1.00 44.11 N ATOM 279 CA VAL A 19 31.234 3.392 8.220 1.00 11.41 C ATOM 280 C VAL A 19 32.229 2.481 8.929 1.00 32.34 C ATOM 281 O VAL A 19 33.207 2.948 9.511 1.00 22.34 O ATOM 282 CB VAL A 19 30.145 3.823 9.221 1.00 43.21 C ATOM 283 CG1 VAL A 19 30.775 4.388 10.485 1.00 22.21 C ATOM 284 CG2 VAL A 19 29.208 4.838 8.584 1.00 73.43 C ATOM 0 H VAL A 19 29.634 2.724 7.041 1.00 44.11 H new ATOM 0 HA VAL A 19 31.754 4.278 7.856 1.00 11.41 H new ATOM 0 HB VAL A 19 29.561 2.945 9.496 1.00 43.21 H new ATOM 0 HG11 VAL A 19 29.991 4.687 11.180 1.00 22.21 H new ATOM 0 HG12 VAL A 19 31.402 3.627 10.950 1.00 22.21 H new ATOM 0 HG13 VAL A 19 31.385 5.255 10.231 1.00 22.21 H new ATOM 0 HG21 VAL A 19 28.445 5.131 9.305 1.00 73.43 H new ATOM 0 HG22 VAL A 19 29.776 5.717 8.279 1.00 73.43 H new ATOM 0 HG23 VAL A 19 28.730 4.394 7.711 1.00 73.43 H new ATOM 294 N GLU A 20 31.972 1.178 8.876 1.00 75.53 N ATOM 295 CA GLU A 20 32.845 0.200 9.514 1.00 43.11 C ATOM 296 C GLU A 20 34.121 -0.002 8.701 1.00 2.44 C ATOM 297 O GLU A 20 35.223 -0.020 9.250 1.00 31.44 O ATOM 298 CB GLU A 20 32.117 -1.135 9.681 1.00 65.41 C ATOM 299 CG GLU A 20 30.643 -0.987 10.018 1.00 24.24 C ATOM 300 CD GLU A 20 30.162 -2.037 11.001 1.00 14.21 C ATOM 301 OE1 GLU A 20 30.746 -2.132 12.101 1.00 50.52 O ATOM 302 OE2 GLU A 20 29.201 -2.763 10.671 1.00 61.02 O ATOM 0 H GLU A 20 31.166 0.775 8.398 1.00 75.53 H new ATOM 0 HA GLU A 20 33.118 0.582 10.498 1.00 43.11 H new ATOM 0 HB2 GLU A 20 32.214 -1.710 8.760 1.00 65.41 H new ATOM 0 HB3 GLU A 20 32.605 -1.709 10.468 1.00 65.41 H new ATOM 0 HG2 GLU A 20 30.467 0.004 10.436 1.00 24.24 H new ATOM 0 HG3 GLU A 20 30.056 -1.056 9.102 1.00 24.24 H new ATOM 309 N ARG A 21 33.963 -0.152 7.390 1.00 21.54 N ATOM 310 CA ARG A 21 35.101 -0.355 6.502 1.00 42.31 C ATOM 311 C ARG A 21 36.083 0.809 6.602 1.00 12.24 C ATOM 312 O ARG A 21 37.285 0.639 6.404 1.00 23.33 O ATOM 313 CB ARG A 21 34.625 -0.511 5.056 1.00 24.15 C ATOM 314 CG ARG A 21 34.591 -1.954 4.579 1.00 3.23 C ATOM 315 CD ARG A 21 33.421 -2.713 5.185 1.00 63.32 C ATOM 316 NE ARG A 21 33.499 -4.146 4.912 1.00 53.01 N ATOM 317 CZ ARG A 21 32.627 -5.032 5.381 1.00 53.42 C ATOM 318 NH1 ARG A 21 31.616 -4.633 6.141 1.00 24.44 N ATOM 319 NH2 ARG A 21 32.764 -6.319 5.088 1.00 1.45 N ATOM 0 H ARG A 21 33.058 -0.137 6.919 1.00 21.54 H new ATOM 0 HA ARG A 21 35.612 -1.267 6.810 1.00 42.31 H new ATOM 0 HB2 ARG A 21 33.627 -0.083 4.963 1.00 24.15 H new ATOM 0 HB3 ARG A 21 35.281 0.064 4.402 1.00 24.15 H new ATOM 0 HG2 ARG A 21 34.517 -1.977 3.492 1.00 3.23 H new ATOM 0 HG3 ARG A 21 35.525 -2.449 4.846 1.00 3.23 H new ATOM 0 HD2 ARG A 21 33.402 -2.550 6.263 1.00 63.32 H new ATOM 0 HD3 ARG A 21 32.487 -2.318 4.786 1.00 63.32 H new ATOM 0 HE ARG A 21 34.265 -4.485 4.330 1.00 53.01 H new ATOM 0 HH11 ARG A 21 31.507 -3.644 6.366 1.00 24.44 H new ATOM 0 HH12 ARG A 21 30.948 -5.315 6.500 1.00 24.44 H new ATOM 0 HH21 ARG A 21 33.539 -6.629 4.502 1.00 1.45 H new ATOM 0 HH22 ARG A 21 32.094 -6.998 5.449 1.00 1.45 H new ATOM 333 N ALA A 22 35.561 1.992 6.911 1.00 31.20 N ATOM 334 CA ALA A 22 36.391 3.183 7.039 1.00 11.22 C ATOM 335 C ALA A 22 37.468 2.990 8.101 1.00 0.13 C ATOM 336 O ALA A 22 38.647 3.250 7.859 1.00 72.21 O ATOM 337 CB ALA A 22 35.530 4.393 7.372 1.00 61.15 C ATOM 0 H ALA A 22 34.567 2.151 7.077 1.00 31.20 H new ATOM 0 HA ALA A 22 36.886 3.355 6.083 1.00 11.22 H new ATOM 0 HB1 ALA A 22 36.163 5.276 7.465 1.00 61.15 H new ATOM 0 HB2 ALA A 22 34.801 4.551 6.577 1.00 61.15 H new ATOM 0 HB3 ALA A 22 35.008 4.220 8.313 1.00 61.15 H new ATOM 343 N VAL A 23 37.056 2.533 9.280 1.00 53.54 N ATOM 344 CA VAL A 23 37.986 2.305 10.379 1.00 13.31 C ATOM 345 C VAL A 23 38.703 0.969 10.224 1.00 44.35 C ATOM 346 O VAL A 23 39.827 0.797 10.697 1.00 22.24 O ATOM 347 CB VAL A 23 37.264 2.333 11.739 1.00 30.55 C ATOM 348 CG1 VAL A 23 38.257 2.573 12.866 1.00 10.42 C ATOM 349 CG2 VAL A 23 36.174 3.394 11.743 1.00 72.54 C ATOM 0 H VAL A 23 36.084 2.314 9.498 1.00 53.54 H new ATOM 0 HA VAL A 23 38.718 3.112 10.347 1.00 13.31 H new ATOM 0 HB VAL A 23 36.794 1.363 11.901 1.00 30.55 H new ATOM 0 HG11 VAL A 23 37.729 2.590 13.819 1.00 10.42 H new ATOM 0 HG12 VAL A 23 38.997 1.773 12.875 1.00 10.42 H new ATOM 0 HG13 VAL A 23 38.758 3.529 12.712 1.00 10.42 H new ATOM 0 HG21 VAL A 23 35.675 3.399 12.712 1.00 72.54 H new ATOM 0 HG22 VAL A 23 36.618 4.372 11.558 1.00 72.54 H new ATOM 0 HG23 VAL A 23 35.447 3.172 10.962 1.00 72.54 H new ATOM 359 N LEU A 24 38.048 0.026 9.556 1.00 13.13 N ATOM 360 CA LEU A 24 38.623 -1.296 9.337 1.00 63.32 C ATOM 361 C LEU A 24 39.986 -1.192 8.661 1.00 44.55 C ATOM 362 O LEU A 24 40.930 -1.888 9.031 1.00 31.53 O ATOM 363 CB LEU A 24 37.682 -2.149 8.484 1.00 41.53 C ATOM 364 CG LEU A 24 37.531 -3.610 8.907 1.00 15.13 C ATOM 365 CD1 LEU A 24 36.314 -3.782 9.804 1.00 62.43 C ATOM 366 CD2 LEU A 24 37.427 -4.511 7.686 1.00 61.43 C ATOM 0 H LEU A 24 37.118 0.153 9.157 1.00 13.13 H new ATOM 0 HA LEU A 24 38.755 -1.773 10.308 1.00 63.32 H new ATOM 0 HB2 LEU A 24 36.696 -1.685 8.493 1.00 41.53 H new ATOM 0 HB3 LEU A 24 38.036 -2.125 7.453 1.00 41.53 H new ATOM 0 HG LEU A 24 38.418 -3.899 9.472 1.00 15.13 H new ATOM 0 HD11 LEU A 24 36.222 -4.828 10.096 1.00 62.43 H new ATOM 0 HD12 LEU A 24 36.429 -3.166 10.696 1.00 62.43 H new ATOM 0 HD13 LEU A 24 35.418 -3.476 9.264 1.00 62.43 H new ATOM 0 HD21 LEU A 24 37.320 -5.547 8.007 1.00 61.43 H new ATOM 0 HD22 LEU A 24 36.558 -4.223 7.094 1.00 61.43 H new ATOM 0 HD23 LEU A 24 38.328 -4.409 7.081 1.00 61.43 H new