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 16.713 -1.956 4.342 1.00 54.34 N ATOM 154 CA TYR A 10 17.633 -1.838 3.217 1.00 61.41 C ATOM 155 C TYR A 10 18.427 -0.538 3.296 1.00 24.23 C ATOM 156 O TYR A 10 19.654 -0.552 3.391 1.00 62.11 O ATOM 157 CB TYR A 10 16.867 -1.901 1.895 1.00 55.23 C ATOM 158 CG TYR A 10 16.570 -3.310 1.433 1.00 53.42 C ATOM 159 CD1 TYR A 10 15.864 -4.193 2.241 1.00 51.45 C ATOM 160 CD2 TYR A 10 16.994 -3.757 0.188 1.00 64.32 C ATOM 161 CE1 TYR A 10 15.591 -5.481 1.823 1.00 43.23 C ATOM 162 CE2 TYR A 10 16.725 -5.043 -0.239 1.00 21.41 C ATOM 163 CZ TYR A 10 16.024 -5.901 0.582 1.00 33.43 C ATOM 164 OH TYR A 10 15.753 -7.183 0.162 1.00 71.42 O ATOM 0 HA TYR A 10 18.332 -2.673 3.264 1.00 61.41 H new ATOM 0 HB2 TYR A 10 15.928 -1.358 2.003 1.00 55.23 H new ATOM 0 HB3 TYR A 10 17.445 -1.390 1.125 1.00 55.23 H new ATOM 0 HD1 TYR A 10 15.523 -3.867 3.212 1.00 51.45 H new ATOM 0 HD2 TYR A 10 17.543 -3.088 -0.457 1.00 64.32 H new ATOM 0 HE1 TYR A 10 15.042 -6.155 2.464 1.00 43.23 H new ATOM 0 HE2 TYR A 10 17.062 -5.374 -1.210 1.00 21.41 H new ATOM 0 HH TYR A 10 16.125 -7.319 -0.734 1.00 71.42 H new ATOM 174 N ALA A 11 17.717 0.585 3.258 1.00 63.55 N ATOM 175 CA ALA A 11 18.354 1.894 3.328 1.00 70.23 C ATOM 176 C ALA A 11 19.116 2.064 4.638 1.00 53.43 C ATOM 177 O ALA A 11 20.265 2.507 4.645 1.00 14.32 O ATOM 178 CB ALA A 11 17.315 2.995 3.172 1.00 64.24 C ATOM 0 H ALA A 11 16.700 0.614 3.179 1.00 63.55 H new ATOM 0 HA ALA A 11 19.070 1.967 2.510 1.00 70.23 H new ATOM 0 HB1 ALA A 11 17.804 3.967 3.226 1.00 64.24 H new ATOM 0 HB2 ALA A 11 16.818 2.892 2.207 1.00 64.24 H new ATOM 0 HB3 ALA A 11 16.577 2.915 3.971 1.00 64.24 H new ATOM 184 N ILE A 12 18.469 1.711 5.743 1.00 13.12 N ATOM 185 CA ILE A 12 19.086 1.825 7.059 1.00 42.14 C ATOM 186 C ILE A 12 20.338 0.959 7.155 1.00 14.04 C ATOM 187 O ILE A 12 21.392 1.420 7.590 1.00 43.04 O ATOM 188 CB ILE A 12 18.108 1.420 8.177 1.00 53.31 C ATOM 189 CG1 ILE A 12 16.757 2.110 7.977 1.00 54.05 C ATOM 190 CG2 ILE A 12 18.688 1.767 9.540 1.00 64.43 C ATOM 191 CD1 ILE A 12 15.642 1.158 7.602 1.00 42.44 C ATOM 0 H ILE A 12 17.518 1.344 5.754 1.00 13.12 H new ATOM 0 HA ILE A 12 19.360 2.872 7.190 1.00 42.14 H new ATOM 0 HB ILE A 12 17.955 0.342 8.132 1.00 53.31 H new ATOM 0 HG12 ILE A 12 16.485 2.632 8.895 1.00 54.05 H new ATOM 0 HG13 ILE A 12 16.856 2.866 7.198 1.00 54.05 H new ATOM 0 HG21 ILE A 12 17.985 1.475 10.320 1.00 64.43 H new ATOM 0 HG22 ILE A 12 19.629 1.235 9.681 1.00 64.43 H new ATOM 0 HG23 ILE A 12 18.867 2.841 9.597 1.00 64.43 H new ATOM 0 HD11 ILE A 12 14.714 1.716 7.476 1.00 42.44 H new ATOM 0 HD12 ILE A 12 15.892 0.655 6.668 1.00 42.44 H new ATOM 0 HD13 ILE A 12 15.516 0.417 8.391 1.00 42.44 H new ATOM 203 N GLY A 13 20.213 -0.300 6.745 1.00 12.25 N ATOM 204 CA GLY A 13 21.342 -1.210 6.792 1.00 33.54 C ATOM 205 C GLY A 13 22.452 -0.807 5.843 1.00 41.12 C ATOM 206 O GLY A 13 23.629 -1.043 6.117 1.00 41.42 O ATOM 0 H GLY A 13 19.350 -0.705 6.381 1.00 12.25 H new ATOM 0 HA2 GLY A 13 21.733 -1.246 7.809 1.00 33.54 H new ATOM 0 HA3 GLY A 13 21.004 -2.216 6.544 1.00 33.54 H new ATOM 210 N TYR A 14 22.078 -0.199 4.723 1.00 43.43 N ATOM 211 CA TYR A 14 23.051 0.235 3.727 1.00 63.20 C ATOM 212 C TYR A 14 24.102 1.147 4.353 1.00 53.32 C ATOM 213 O TYR A 14 25.303 0.919 4.210 1.00 15.13 O ATOM 214 CB TYR A 14 22.348 0.961 2.579 1.00 64.55 C ATOM 215 CG TYR A 14 23.186 1.063 1.324 1.00 61.10 C ATOM 216 CD1 TYR A 14 24.114 2.085 1.166 1.00 70.32 C ATOM 217 CD2 TYR A 14 23.050 0.137 0.297 1.00 22.30 C ATOM 218 CE1 TYR A 14 24.881 2.182 0.021 1.00 52.41 C ATOM 219 CE2 TYR A 14 23.814 0.226 -0.851 1.00 32.32 C ATOM 220 CZ TYR A 14 24.727 1.251 -0.984 1.00 63.53 C ATOM 221 OH TYR A 14 25.490 1.344 -2.126 1.00 23.53 O ATOM 0 H TYR A 14 21.108 0.005 4.482 1.00 43.43 H new ATOM 0 HA TYR A 14 23.552 -0.651 3.335 1.00 63.20 H new ATOM 0 HB2 TYR A 14 21.420 0.440 2.345 1.00 64.55 H new ATOM 0 HB3 TYR A 14 22.076 1.964 2.907 1.00 64.55 H new ATOM 0 HD1 TYR A 14 24.238 2.816 1.951 1.00 70.32 H new ATOM 0 HD2 TYR A 14 22.335 -0.666 0.398 1.00 22.30 H new ATOM 0 HE1 TYR A 14 25.597 2.983 -0.086 1.00 52.41 H new ATOM 0 HE2 TYR A 14 23.697 -0.503 -1.639 1.00 32.32 H new ATOM 0 HH TYR A 14 25.260 0.611 -2.734 1.00 23.53 H new ATOM 231 N ALA A 15 23.639 2.182 5.047 1.00 22.34 N ATOM 232 CA ALA A 15 24.537 3.128 5.698 1.00 60.21 C ATOM 233 C ALA A 15 25.273 2.474 6.863 1.00 54.40 C ATOM 234 O ALA A 15 26.484 2.636 7.015 1.00 72.15 O ATOM 235 CB ALA A 15 23.762 4.347 6.177 1.00 24.52 C ATOM 0 H ALA A 15 22.648 2.386 5.173 1.00 22.34 H new ATOM 0 HA ALA A 15 25.280 3.448 4.967 1.00 60.21 H new ATOM 0 HB1 ALA A 15 24.445 5.045 6.661 1.00 24.52 H new ATOM 0 HB2 ALA A 15 23.288 4.835 5.325 1.00 24.52 H new ATOM 0 HB3 ALA A 15 22.997 4.035 6.888 1.00 24.52 H new ATOM 241 N PHE A 16 24.533 1.737 7.684 1.00 22.44 N ATOM 242 CA PHE A 16 25.115 1.060 8.838 1.00 65.15 C ATOM 243 C PHE A 16 26.315 0.213 8.423 1.00 43.43 C ATOM 244 O PHE A 16 27.354 0.224 9.082 1.00 32.42 O ATOM 245 CB PHE A 16 24.068 0.179 9.521 1.00 13.25 C ATOM 246 CG PHE A 16 23.529 0.767 10.794 1.00 1.14 C ATOM 247 CD1 PHE A 16 24.386 1.145 11.815 1.00 0.33 C ATOM 248 CD2 PHE A 16 22.166 0.941 10.970 1.00 33.22 C ATOM 249 CE1 PHE A 16 23.894 1.687 12.988 1.00 73.11 C ATOM 250 CE2 PHE A 16 21.668 1.482 12.140 1.00 13.32 C ATOM 251 CZ PHE A 16 22.533 1.855 13.151 1.00 74.42 C ATOM 0 H PHE A 16 23.529 1.593 7.572 1.00 22.44 H new ATOM 0 HA PHE A 16 25.454 1.821 9.541 1.00 65.15 H new ATOM 0 HB2 PHE A 16 23.242 0.008 8.831 1.00 13.25 H new ATOM 0 HB3 PHE A 16 24.509 -0.794 9.738 1.00 13.25 H new ATOM 0 HD1 PHE A 16 25.451 1.015 11.693 1.00 0.33 H new ATOM 0 HD2 PHE A 16 21.485 0.651 10.184 1.00 33.22 H new ATOM 0 HE1 PHE A 16 24.573 1.979 13.776 1.00 73.11 H new ATOM 0 HE2 PHE A 16 20.603 1.613 12.264 1.00 13.32 H new ATOM 0 HZ PHE A 16 22.146 2.277 14.067 1.00 74.42 H new ATOM 261 N GLY A 17 26.163 -0.520 7.324 1.00 44.11 N ATOM 262 CA GLY A 17 27.241 -1.363 6.840 1.00 51.33 C ATOM 263 C GLY A 17 28.508 -0.580 6.560 1.00 44.22 C ATOM 264 O GLY A 17 29.614 -1.087 6.749 1.00 14.30 O ATOM 0 H GLY A 17 25.313 -0.545 6.761 1.00 44.11 H new ATOM 0 HA2 GLY A 17 27.452 -2.137 7.578 1.00 51.33 H new ATOM 0 HA3 GLY A 17 26.921 -1.869 5.929 1.00 51.33 H new ATOM 268 N ALA A 18 28.349 0.659 6.106 1.00 13.22 N ATOM 269 CA ALA A 18 29.489 1.513 5.800 1.00 43.51 C ATOM 270 C ALA A 18 30.138 2.041 7.075 1.00 22.11 C ATOM 271 O ALA A 18 31.363 2.068 7.195 1.00 21.20 O ATOM 272 CB ALA A 18 29.059 2.668 4.908 1.00 41.53 C ATOM 0 H ALA A 18 27.441 1.093 5.942 1.00 13.22 H new ATOM 0 HA ALA A 18 30.228 0.913 5.269 1.00 43.51 H new ATOM 0 HB1 ALA A 18 29.921 3.298 4.687 1.00 41.53 H new ATOM 0 HB2 ALA A 18 28.649 2.276 3.977 1.00 41.53 H new ATOM 0 HB3 ALA A 18 28.299 3.259 5.419 1.00 41.53 H new ATOM 278 N VAL A 19 29.309 2.460 8.026 1.00 41.42 N ATOM 279 CA VAL A 19 29.803 2.987 9.293 1.00 75.13 C ATOM 280 C VAL A 19 30.762 2.007 9.959 1.00 41.24 C ATOM 281 O VAL A 19 31.654 2.408 10.706 1.00 51.14 O ATOM 282 CB VAL A 19 28.645 3.294 10.262 1.00 63.04 C ATOM 283 CG1 VAL A 19 29.184 3.717 11.620 1.00 72.50 C ATOM 284 CG2 VAL A 19 27.736 4.367 9.682 1.00 2.10 C ATOM 0 H VAL A 19 28.292 2.445 7.943 1.00 41.42 H new ATOM 0 HA VAL A 19 30.333 3.912 9.067 1.00 75.13 H new ATOM 0 HB VAL A 19 28.057 2.386 10.398 1.00 63.04 H new ATOM 0 HG11 VAL A 19 28.352 3.930 12.291 1.00 72.50 H new ATOM 0 HG12 VAL A 19 29.791 2.913 12.037 1.00 72.50 H new ATOM 0 HG13 VAL A 19 29.796 4.612 11.506 1.00 72.50 H new ATOM 0 HG21 VAL A 19 26.924 4.571 10.379 1.00 2.10 H new ATOM 0 HG22 VAL A 19 28.310 5.279 9.516 1.00 2.10 H new ATOM 0 HG23 VAL A 19 27.323 4.021 8.735 1.00 2.10 H new ATOM 294 N GLU A 20 30.572 0.721 9.682 1.00 63.21 N ATOM 295 CA GLU A 20 31.422 -0.317 10.255 1.00 13.42 C ATOM 296 C GLU A 20 32.781 -0.351 9.562 1.00 31.34 C ATOM 297 O GLU A 20 33.822 -0.408 10.217 1.00 11.01 O ATOM 298 CB GLU A 20 30.743 -1.683 10.141 1.00 65.35 C ATOM 299 CG GLU A 20 29.238 -1.634 10.337 1.00 33.03 C ATOM 300 CD GLU A 20 28.708 -2.840 11.088 1.00 74.32 C ATOM 301 OE1 GLU A 20 28.929 -2.919 12.315 1.00 73.25 O ATOM 302 OE2 GLU A 20 28.072 -3.705 10.449 1.00 24.02 O ATOM 0 H GLU A 20 29.838 0.373 9.065 1.00 63.21 H new ATOM 0 HA GLU A 20 31.577 -0.084 11.308 1.00 13.42 H new ATOM 0 HB2 GLU A 20 30.959 -2.106 9.160 1.00 65.35 H new ATOM 0 HB3 GLU A 20 31.175 -2.357 10.881 1.00 65.35 H new ATOM 0 HG2 GLU A 20 28.976 -0.727 10.882 1.00 33.03 H new ATOM 0 HG3 GLU A 20 28.750 -1.573 9.364 1.00 33.03 H new ATOM 309 N ARG A 21 32.762 -0.317 8.234 1.00 63.50 N ATOM 310 CA ARG A 21 33.992 -0.347 7.452 1.00 42.13 C ATOM 311 C ARG A 21 34.887 0.838 7.801 1.00 4.42 C ATOM 312 O ARG A 21 36.111 0.755 7.702 1.00 41.20 O ATOM 313 CB ARG A 21 33.671 -0.333 5.956 1.00 31.40 C ATOM 314 CG ARG A 21 33.760 -1.702 5.302 1.00 64.35 C ATOM 315 CD ARG A 21 32.386 -2.331 5.134 1.00 12.41 C ATOM 316 NE ARG A 21 31.704 -1.844 3.938 1.00 73.32 N ATOM 317 CZ ARG A 21 31.952 -2.299 2.714 1.00 12.35 C ATOM 318 NH1 ARG A 21 32.861 -3.246 2.527 1.00 13.50 N ATOM 319 NH2 ARG A 21 31.289 -1.806 1.676 1.00 65.15 N ATOM 0 H ARG A 21 31.909 -0.269 7.677 1.00 63.50 H new ATOM 0 HA ARG A 21 34.524 -1.267 7.694 1.00 42.13 H new ATOM 0 HB2 ARG A 21 32.666 0.065 5.812 1.00 31.40 H new ATOM 0 HB3 ARG A 21 34.358 0.347 5.452 1.00 31.40 H new ATOM 0 HG2 ARG A 21 34.241 -1.610 4.328 1.00 64.35 H new ATOM 0 HG3 ARG A 21 34.389 -2.355 5.907 1.00 64.35 H new ATOM 0 HD2 ARG A 21 32.488 -3.415 5.077 1.00 12.41 H new ATOM 0 HD3 ARG A 21 31.778 -2.114 6.012 1.00 12.41 H new ATOM 0 HE ARG A 21 30.999 -1.115 4.048 1.00 73.32 H new ATOM 0 HH11 ARG A 21 33.372 -3.627 3.323 1.00 13.50 H new ATOM 0 HH12 ARG A 21 33.049 -3.593 1.587 1.00 13.50 H new ATOM 0 HH21 ARG A 21 30.589 -1.078 1.817 1.00 65.15 H new ATOM 0 HH22 ARG A 21 31.479 -2.155 0.737 1.00 65.15 H new ATOM 333 N ALA A 22 34.268 1.941 8.210 1.00 31.20 N ATOM 334 CA ALA A 22 35.008 3.142 8.576 1.00 41.15 C ATOM 335 C ALA A 22 35.960 2.869 9.735 1.00 64.23 C ATOM 336 O ALA A 22 37.136 3.230 9.684 1.00 62.12 O ATOM 337 CB ALA A 22 34.047 4.266 8.933 1.00 32.14 C ATOM 0 H ALA A 22 33.255 2.027 8.296 1.00 31.20 H new ATOM 0 HA ALA A 22 35.604 3.448 7.716 1.00 41.15 H new ATOM 0 HB1 ALA A 22 34.614 5.157 9.204 1.00 32.14 H new ATOM 0 HB2 ALA A 22 33.411 4.487 8.076 1.00 32.14 H new ATOM 0 HB3 ALA A 22 33.426 3.960 9.775 1.00 32.14 H new ATOM 343 N VAL A 23 35.445 2.229 10.780 1.00 50.22 N ATOM 344 CA VAL A 23 36.250 1.907 11.952 1.00 11.00 C ATOM 345 C VAL A 23 37.087 0.655 11.717 1.00 72.42 C ATOM 346 O VAL A 23 38.162 0.495 12.295 1.00 5.55 O ATOM 347 CB VAL A 23 35.368 1.696 13.197 1.00 25.33 C ATOM 348 CG1 VAL A 23 36.195 1.837 14.467 1.00 54.13 C ATOM 349 CG2 VAL A 23 34.204 2.674 13.198 1.00 51.45 C ATOM 0 H VAL A 23 34.474 1.923 10.839 1.00 50.22 H new ATOM 0 HA VAL A 23 36.912 2.755 12.124 1.00 11.00 H new ATOM 0 HB VAL A 23 34.962 0.685 13.166 1.00 25.33 H new ATOM 0 HG11 VAL A 23 35.555 1.685 15.336 1.00 54.13 H new ATOM 0 HG12 VAL A 23 36.991 1.092 14.467 1.00 54.13 H new ATOM 0 HG13 VAL A 23 36.632 2.835 14.508 1.00 54.13 H new ATOM 0 HG21 VAL A 23 33.592 2.510 14.085 1.00 51.45 H new ATOM 0 HG22 VAL A 23 34.586 3.695 13.205 1.00 51.45 H new ATOM 0 HG23 VAL A 23 33.598 2.519 12.305 1.00 51.45 H new ATOM 359 N LEU A 24 36.587 -0.232 10.864 1.00 71.35 N ATOM 360 CA LEU A 24 37.289 -1.472 10.550 1.00 32.21 C ATOM 361 C LEU A 24 38.666 -1.184 9.961 1.00 70.40 C ATOM 362 O LEU A 24 39.598 -1.971 10.121 1.00 32.52 O ATOM 363 CB LEU A 24 36.468 -2.312 9.570 1.00 32.43 C ATOM 364 CG LEU A 24 36.412 -3.814 9.856 1.00 3.52 C ATOM 365 CD1 LEU A 24 34.970 -4.280 9.980 1.00 22.32 C ATOM 366 CD2 LEU A 24 37.135 -4.591 8.766 1.00 75.24 C ATOM 0 H LEU A 24 35.698 -0.116 10.377 1.00 71.35 H new ATOM 0 HA LEU A 24 37.420 -2.031 11.477 1.00 32.21 H new ATOM 0 HB2 LEU A 24 35.448 -1.927 9.558 1.00 32.43 H new ATOM 0 HB3 LEU A 24 36.875 -2.168 8.569 1.00 32.43 H new ATOM 0 HG LEU A 24 36.916 -4.004 10.804 1.00 3.52 H new ATOM 0 HD11 LEU A 24 34.950 -5.351 10.183 1.00 22.32 H new ATOM 0 HD12 LEU A 24 34.484 -3.746 10.797 1.00 22.32 H new ATOM 0 HD13 LEU A 24 34.441 -4.078 9.049 1.00 22.32 H new ATOM 0 HD21 LEU A 24 37.085 -5.658 8.985 1.00 75.24 H new ATOM 0 HD22 LEU A 24 36.660 -4.396 7.804 1.00 75.24 H new ATOM 0 HD23 LEU A 24 38.178 -4.277 8.726 1.00 75.24 H new