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 17.438 1.470 2.811 1.00 73.53 N ATOM 154 CA TYR A 10 18.529 1.714 1.875 1.00 1.54 C ATOM 155 C TYR A 10 19.259 3.010 2.217 1.00 24.43 C ATOM 156 O TYR A 10 20.453 3.002 2.516 1.00 20.24 O ATOM 157 CB TYR A 10 17.996 1.779 0.443 1.00 43.20 C ATOM 158 CG TYR A 10 17.720 0.421 -0.162 1.00 45.54 C ATOM 159 CD1 TYR A 10 16.724 -0.400 0.351 1.00 64.21 C ATOM 160 CD2 TYR A 10 18.456 -0.040 -1.247 1.00 22.22 C ATOM 161 CE1 TYR A 10 16.469 -1.642 -0.198 1.00 41.25 C ATOM 162 CE2 TYR A 10 18.207 -1.280 -1.803 1.00 51.44 C ATOM 163 CZ TYR A 10 17.213 -2.077 -1.276 1.00 14.23 C ATOM 164 OH TYR A 10 16.962 -3.313 -1.826 1.00 42.35 O ATOM 0 HA TYR A 10 19.235 0.887 1.955 1.00 1.54 H new ATOM 0 HB2 TYR A 10 17.077 2.366 0.432 1.00 43.20 H new ATOM 0 HB3 TYR A 10 18.718 2.306 -0.181 1.00 43.20 H new ATOM 0 HD1 TYR A 10 16.139 -0.062 1.193 1.00 64.21 H new ATOM 0 HD2 TYR A 10 19.236 0.581 -1.662 1.00 22.22 H new ATOM 0 HE1 TYR A 10 15.692 -2.269 0.214 1.00 41.25 H new ATOM 0 HE2 TYR A 10 18.788 -1.623 -2.646 1.00 51.44 H new ATOM 0 HH TYR A 10 17.572 -3.467 -2.577 1.00 42.35 H new ATOM 174 N ALA A 11 18.532 4.121 2.171 1.00 2.02 N ATOM 175 CA ALA A 11 19.108 5.424 2.478 1.00 4.24 C ATOM 176 C ALA A 11 19.636 5.468 3.909 1.00 73.14 C ATOM 177 O ALA A 11 20.764 5.897 4.151 1.00 1.10 O ATOM 178 CB ALA A 11 18.078 6.522 2.260 1.00 35.22 C ATOM 0 H ALA A 11 17.543 4.145 1.924 1.00 2.02 H new ATOM 0 HA ALA A 11 19.948 5.590 1.803 1.00 4.24 H new ATOM 0 HB1 ALA A 11 18.523 7.489 2.493 1.00 35.22 H new ATOM 0 HB2 ALA A 11 17.752 6.514 1.220 1.00 35.22 H new ATOM 0 HB3 ALA A 11 17.220 6.351 2.910 1.00 35.22 H new ATOM 184 N ILE A 12 18.813 5.022 4.852 1.00 55.34 N ATOM 185 CA ILE A 12 19.197 5.011 6.258 1.00 61.35 C ATOM 186 C ILE A 12 20.424 4.134 6.485 1.00 70.04 C ATOM 187 O ILE A 12 21.383 4.546 7.136 1.00 15.13 O ATOM 188 CB ILE A 12 18.048 4.508 7.151 1.00 22.23 C ATOM 189 CG1 ILE A 12 16.743 5.221 6.791 1.00 21.40 C ATOM 190 CG2 ILE A 12 18.387 4.721 8.619 1.00 12.12 C ATOM 191 CD1 ILE A 12 15.717 4.314 6.148 1.00 43.15 C ATOM 0 H ILE A 12 17.876 4.664 4.668 1.00 55.34 H new ATOM 0 HA ILE A 12 19.433 6.040 6.529 1.00 61.35 H new ATOM 0 HB ILE A 12 17.915 3.440 6.980 1.00 22.23 H new ATOM 0 HG12 ILE A 12 16.316 5.657 7.694 1.00 21.40 H new ATOM 0 HG13 ILE A 12 16.964 6.045 6.113 1.00 21.40 H new ATOM 0 HG21 ILE A 12 17.565 4.361 9.238 1.00 12.12 H new ATOM 0 HG22 ILE A 12 19.296 4.172 8.866 1.00 12.12 H new ATOM 0 HG23 ILE A 12 18.543 5.783 8.806 1.00 12.12 H new ATOM 0 HD11 ILE A 12 14.818 4.886 5.920 1.00 43.15 H new ATOM 0 HD12 ILE A 12 16.126 3.898 5.227 1.00 43.15 H new ATOM 0 HD13 ILE A 12 15.467 3.504 6.833 1.00 43.15 H new ATOM 203 N GLY A 13 20.387 2.921 5.940 1.00 3.41 N ATOM 204 CA GLY A 13 21.503 2.006 6.093 1.00 73.42 C ATOM 205 C GLY A 13 22.757 2.499 5.399 1.00 30.22 C ATOM 206 O GLY A 13 23.871 2.194 5.826 1.00 41.43 O ATOM 0 H GLY A 13 19.605 2.557 5.396 1.00 3.41 H new ATOM 0 HA2 GLY A 13 21.710 1.865 7.154 1.00 73.42 H new ATOM 0 HA3 GLY A 13 21.228 1.032 5.690 1.00 73.42 H new ATOM 210 N TYR A 14 22.577 3.261 4.326 1.00 32.22 N ATOM 211 CA TYR A 14 23.703 3.794 3.569 1.00 24.33 C ATOM 212 C TYR A 14 24.621 4.619 4.466 1.00 30.24 C ATOM 213 O TYR A 14 25.830 4.396 4.509 1.00 24.30 O ATOM 214 CB TYR A 14 23.203 4.651 2.406 1.00 41.51 C ATOM 215 CG TYR A 14 24.242 4.880 1.331 1.00 30.43 C ATOM 216 CD1 TYR A 14 25.183 5.894 1.451 1.00 3.44 C ATOM 217 CD2 TYR A 14 24.283 4.079 0.196 1.00 13.40 C ATOM 218 CE1 TYR A 14 26.134 6.107 0.472 1.00 73.34 C ATOM 219 CE2 TYR A 14 25.230 4.284 -0.788 1.00 65.42 C ATOM 220 CZ TYR A 14 26.153 5.299 -0.646 1.00 63.30 C ATOM 221 OH TYR A 14 27.099 5.506 -1.624 1.00 3.24 O ATOM 0 H TYR A 14 21.661 3.523 3.961 1.00 32.22 H new ATOM 0 HA TYR A 14 24.272 2.953 3.173 1.00 24.33 H new ATOM 0 HB2 TYR A 14 22.331 4.171 1.961 1.00 41.51 H new ATOM 0 HB3 TYR A 14 22.873 5.616 2.792 1.00 41.51 H new ATOM 0 HD1 TYR A 14 25.171 6.528 2.326 1.00 3.44 H new ATOM 0 HD2 TYR A 14 23.562 3.283 0.082 1.00 13.40 H new ATOM 0 HE1 TYR A 14 26.858 6.901 0.581 1.00 73.34 H new ATOM 0 HE2 TYR A 14 25.248 3.653 -1.664 1.00 65.42 H new ATOM 0 HH TYR A 14 26.975 4.851 -2.343 1.00 3.24 H new ATOM 231 N ALA A 15 24.036 5.573 5.183 1.00 55.04 N ATOM 232 CA ALA A 15 24.798 6.430 6.081 1.00 3.43 C ATOM 233 C ALA A 15 25.314 5.646 7.283 1.00 62.53 C ATOM 234 O ALA A 15 26.453 5.828 7.714 1.00 51.13 O ATOM 235 CB ALA A 15 23.946 7.604 6.542 1.00 71.35 C ATOM 0 H ALA A 15 23.036 5.771 5.159 1.00 55.04 H new ATOM 0 HA ALA A 15 25.659 6.813 5.532 1.00 3.43 H new ATOM 0 HB1 ALA A 15 24.529 8.236 7.212 1.00 71.35 H new ATOM 0 HB2 ALA A 15 23.631 8.187 5.677 1.00 71.35 H new ATOM 0 HB3 ALA A 15 23.067 7.231 7.068 1.00 71.35 H new ATOM 241 N PHE A 16 24.469 4.772 7.820 1.00 61.11 N ATOM 242 CA PHE A 16 24.839 3.960 8.973 1.00 5.13 C ATOM 243 C PHE A 16 26.089 3.135 8.679 1.00 0.22 C ATOM 244 O PHE A 16 27.042 3.132 9.457 1.00 11.43 O ATOM 245 CB PHE A 16 23.685 3.036 9.365 1.00 72.41 C ATOM 246 CG PHE A 16 22.930 3.500 10.578 1.00 61.13 C ATOM 247 CD1 PHE A 16 23.590 3.732 11.774 1.00 50.33 C ATOM 248 CD2 PHE A 16 21.561 3.704 10.522 1.00 51.54 C ATOM 249 CE1 PHE A 16 22.898 4.159 12.891 1.00 34.32 C ATOM 250 CE2 PHE A 16 20.863 4.131 11.636 1.00 42.32 C ATOM 251 CZ PHE A 16 21.533 4.360 12.822 1.00 72.31 C ATOM 0 H PHE A 16 23.523 4.608 7.475 1.00 61.11 H new ATOM 0 HA PHE A 16 25.055 4.632 9.804 1.00 5.13 H new ATOM 0 HB2 PHE A 16 22.994 2.955 8.526 1.00 72.41 H new ATOM 0 HB3 PHE A 16 24.078 2.037 9.552 1.00 72.41 H new ATOM 0 HD1 PHE A 16 24.657 3.577 11.834 1.00 50.33 H new ATOM 0 HD2 PHE A 16 21.033 3.527 9.597 1.00 51.54 H new ATOM 0 HE1 PHE A 16 23.424 4.336 13.818 1.00 34.32 H new ATOM 0 HE2 PHE A 16 19.796 4.285 11.579 1.00 42.32 H new ATOM 0 HZ PHE A 16 20.991 4.696 13.694 1.00 72.31 H new ATOM 261 N GLY A 17 26.076 2.435 7.549 1.00 62.21 N ATOM 262 CA GLY A 17 27.212 1.615 7.171 1.00 25.14 C ATOM 263 C GLY A 17 28.509 2.400 7.138 1.00 14.22 C ATOM 264 O GLY A 17 29.572 1.870 7.460 1.00 15.33 O ATOM 0 H GLY A 17 25.299 2.421 6.888 1.00 62.21 H new ATOM 0 HA2 GLY A 17 27.309 0.788 7.874 1.00 25.14 H new ATOM 0 HA3 GLY A 17 27.030 1.178 6.189 1.00 25.14 H new ATOM 268 N ALA A 18 28.421 3.667 6.746 1.00 62.12 N ATOM 269 CA ALA A 18 29.596 4.526 6.672 1.00 41.51 C ATOM 270 C ALA A 18 30.044 4.965 8.062 1.00 13.21 C ATOM 271 O ALA A 18 31.236 4.969 8.369 1.00 11.11 O ATOM 272 CB ALA A 18 29.308 5.740 5.801 1.00 42.15 C ATOM 0 H ALA A 18 27.549 4.121 6.475 1.00 62.12 H new ATOM 0 HA ALA A 18 30.406 3.953 6.222 1.00 41.51 H new ATOM 0 HB1 ALA A 18 30.194 6.373 5.755 1.00 42.15 H new ATOM 0 HB2 ALA A 18 29.043 5.412 4.796 1.00 42.15 H new ATOM 0 HB3 ALA A 18 28.480 6.306 6.228 1.00 42.15 H new ATOM 278 N VAL A 19 29.080 5.335 8.900 1.00 41.33 N ATOM 279 CA VAL A 19 29.375 5.776 10.258 1.00 62.31 C ATOM 280 C VAL A 19 30.219 4.744 10.999 1.00 53.40 C ATOM 281 O VAL A 19 31.002 5.089 11.883 1.00 10.11 O ATOM 282 CB VAL A 19 28.084 6.036 11.056 1.00 1.44 C ATOM 283 CG1 VAL A 19 28.410 6.368 12.505 1.00 74.32 C ATOM 284 CG2 VAL A 19 27.277 7.154 10.414 1.00 41.25 C ATOM 0 H VAL A 19 28.088 5.338 8.662 1.00 41.33 H new ATOM 0 HA VAL A 19 29.935 6.707 10.175 1.00 62.31 H new ATOM 0 HB VAL A 19 27.480 5.129 11.042 1.00 1.44 H new ATOM 0 HG11 VAL A 19 27.486 6.549 13.054 1.00 74.32 H new ATOM 0 HG12 VAL A 19 28.944 5.533 12.958 1.00 74.32 H new ATOM 0 HG13 VAL A 19 29.034 7.261 12.542 1.00 74.32 H new ATOM 0 HG21 VAL A 19 26.368 7.324 10.991 1.00 41.25 H new ATOM 0 HG22 VAL A 19 27.871 8.067 10.395 1.00 41.25 H new ATOM 0 HG23 VAL A 19 27.012 6.873 9.395 1.00 41.25 H new ATOM 294 N GLU A 20 30.053 3.478 10.631 1.00 33.34 N ATOM 295 CA GLU A 20 30.799 2.396 11.262 1.00 24.24 C ATOM 296 C GLU A 20 32.242 2.368 10.765 1.00 11.13 C ATOM 297 O GLU A 20 33.178 2.218 11.551 1.00 13.31 O ATOM 298 CB GLU A 20 30.126 1.051 10.983 1.00 61.45 C ATOM 299 CG GLU A 20 28.608 1.121 10.969 1.00 23.34 C ATOM 300 CD GLU A 20 27.962 -0.107 11.582 1.00 3.32 C ATOM 301 OE1 GLU A 20 28.590 -1.186 11.548 1.00 11.04 O ATOM 302 OE2 GLU A 20 26.830 0.012 12.095 1.00 70.41 O ATOM 0 H GLU A 20 29.409 3.176 9.900 1.00 33.34 H new ATOM 0 HA GLU A 20 30.806 2.574 12.337 1.00 24.24 H new ATOM 0 HB2 GLU A 20 30.473 0.673 10.021 1.00 61.45 H new ATOM 0 HB3 GLU A 20 30.441 0.333 11.740 1.00 61.45 H new ATOM 0 HG2 GLU A 20 28.284 2.008 11.514 1.00 23.34 H new ATOM 0 HG3 GLU A 20 28.263 1.234 9.941 1.00 23.34 H new ATOM 309 N ARG A 21 32.413 2.513 9.455 1.00 10.13 N ATOM 310 CA ARG A 21 33.740 2.503 8.852 1.00 23.04 C ATOM 311 C ARG A 21 34.617 3.600 9.450 1.00 61.24 C ATOM 312 O ARG A 21 35.832 3.444 9.563 1.00 65.21 O ATOM 313 CB ARG A 21 33.637 2.686 7.337 1.00 10.32 C ATOM 314 CG ARG A 21 33.613 1.377 6.565 1.00 24.05 C ATOM 315 CD ARG A 21 33.014 1.558 5.180 1.00 62.14 C ATOM 316 NE ARG A 21 33.827 0.924 4.145 1.00 40.41 N ATOM 317 CZ ARG A 21 33.457 0.834 2.872 1.00 30.23 C ATOM 318 NH1 ARG A 21 32.294 1.334 2.480 1.00 75.14 N ATOM 319 NH2 ARG A 21 34.252 0.243 1.989 1.00 33.54 N ATOM 0 H ARG A 21 31.649 2.639 8.791 1.00 10.13 H new ATOM 0 HA ARG A 21 34.200 1.538 9.063 1.00 23.04 H new ATOM 0 HB2 ARG A 21 32.732 3.249 7.108 1.00 10.32 H new ATOM 0 HB3 ARG A 21 34.481 3.285 6.994 1.00 10.32 H new ATOM 0 HG2 ARG A 21 34.627 0.987 6.476 1.00 24.05 H new ATOM 0 HG3 ARG A 21 33.035 0.637 7.119 1.00 24.05 H new ATOM 0 HD2 ARG A 21 32.009 1.135 5.161 1.00 62.14 H new ATOM 0 HD3 ARG A 21 32.916 2.622 4.963 1.00 62.14 H new ATOM 0 HE ARG A 21 34.728 0.529 4.414 1.00 40.41 H new ATOM 0 HH11 ARG A 21 31.681 1.789 3.156 1.00 75.14 H new ATOM 0 HH12 ARG A 21 32.012 1.264 1.502 1.00 75.14 H new ATOM 0 HH21 ARG A 21 35.148 -0.143 2.287 1.00 33.54 H new ATOM 0 HH22 ARG A 21 33.967 0.174 1.012 1.00 33.54 H new ATOM 333 N ALA A 22 33.991 4.709 9.829 1.00 5.22 N ATOM 334 CA ALA A 22 34.714 5.831 10.416 1.00 50.12 C ATOM 335 C ALA A 22 35.389 5.427 11.722 1.00 63.42 C ATOM 336 O ALA A 22 36.551 5.756 11.960 1.00 44.04 O ATOM 337 CB ALA A 22 33.771 7.003 10.648 1.00 63.35 C ATOM 0 H ALA A 22 32.985 4.855 9.740 1.00 5.22 H new ATOM 0 HA ALA A 22 35.491 6.137 9.715 1.00 50.12 H new ATOM 0 HB1 ALA A 22 34.324 7.834 11.087 1.00 63.35 H new ATOM 0 HB2 ALA A 22 33.339 7.316 9.697 1.00 63.35 H new ATOM 0 HB3 ALA A 22 32.974 6.700 11.326 1.00 63.35 H new ATOM 343 N VAL A 23 34.653 4.711 12.566 1.00 23.03 N ATOM 344 CA VAL A 23 35.181 4.261 13.849 1.00 44.13 C ATOM 345 C VAL A 23 36.030 3.006 13.683 1.00 24.45 C ATOM 346 O VAL A 23 36.969 2.772 14.446 1.00 12.45 O ATOM 347 CB VAL A 23 34.049 3.973 14.852 1.00 0.43 C ATOM 348 CG1 VAL A 23 34.584 3.976 16.276 1.00 31.13 C ATOM 349 CG2 VAL A 23 32.927 4.988 14.694 1.00 73.02 C ATOM 0 H VAL A 23 33.689 4.430 12.385 1.00 23.03 H new ATOM 0 HA VAL A 23 35.802 5.068 14.237 1.00 44.13 H new ATOM 0 HB VAL A 23 33.645 2.983 14.643 1.00 0.43 H new ATOM 0 HG11 VAL A 23 33.770 3.771 16.971 1.00 31.13 H new ATOM 0 HG12 VAL A 23 35.351 3.208 16.378 1.00 31.13 H new ATOM 0 HG13 VAL A 23 35.015 4.951 16.501 1.00 31.13 H new ATOM 0 HG21 VAL A 23 32.135 4.770 15.411 1.00 73.02 H new ATOM 0 HG22 VAL A 23 33.315 5.990 14.876 1.00 73.02 H new ATOM 0 HG23 VAL A 23 32.526 4.932 13.682 1.00 73.02 H new ATOM 359 N LEU A 24 35.696 2.199 12.682 1.00 15.51 N ATOM 360 CA LEU A 24 36.428 0.966 12.415 1.00 13.21 C ATOM 361 C LEU A 24 37.905 1.253 12.168 1.00 24.35 C ATOM 362 O LEU A 24 38.767 0.429 12.472 1.00 21.12 O ATOM 363 CB LEU A 24 35.828 0.245 11.207 1.00 53.12 C ATOM 364 CG LEU A 24 35.711 -1.275 11.322 1.00 31.14 C ATOM 365 CD1 LEU A 24 34.320 -1.669 11.794 1.00 73.45 C ATOM 366 CD2 LEU A 24 36.033 -1.937 9.991 1.00 74.44 C ATOM 0 H LEU A 24 34.922 2.377 12.041 1.00 15.51 H new ATOM 0 HA LEU A 24 36.343 0.325 13.292 1.00 13.21 H new ATOM 0 HB2 LEU A 24 34.834 0.653 11.023 1.00 53.12 H new ATOM 0 HB3 LEU A 24 36.435 0.477 10.332 1.00 53.12 H new ATOM 0 HG LEU A 24 36.434 -1.621 12.061 1.00 31.14 H new ATOM 0 HD11 LEU A 24 34.255 -2.754 11.870 1.00 73.45 H new ATOM 0 HD12 LEU A 24 34.128 -1.225 12.771 1.00 73.45 H new ATOM 0 HD13 LEU A 24 33.578 -1.310 11.080 1.00 73.45 H new ATOM 0 HD21 LEU A 24 35.945 -3.019 10.092 1.00 74.44 H new ATOM 0 HD22 LEU A 24 35.335 -1.585 9.231 1.00 74.44 H new ATOM 0 HD23 LEU A 24 37.051 -1.682 9.695 1.00 74.44 H new