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 17.516 -2.774 4.165 1.00 15.53 N ATOM 154 CA TYR A 10 18.543 -2.992 3.155 1.00 65.43 C ATOM 155 C TYR A 10 19.162 -1.670 2.712 1.00 62.14 C ATOM 156 O TYR A 10 20.362 -1.450 2.870 1.00 4.53 O ATOM 157 CB TYR A 10 17.954 -3.722 1.947 1.00 74.42 C ATOM 158 CG TYR A 10 17.791 -5.211 2.159 1.00 14.50 C ATOM 159 CD1 TYR A 10 16.923 -5.703 3.127 1.00 63.14 C ATOM 160 CD2 TYR A 10 18.504 -6.124 1.393 1.00 1.10 C ATOM 161 CE1 TYR A 10 16.771 -7.062 3.325 1.00 45.14 C ATOM 162 CE2 TYR A 10 18.358 -7.484 1.583 1.00 35.31 C ATOM 163 CZ TYR A 10 17.490 -7.948 2.550 1.00 23.31 C ATOM 164 OH TYR A 10 17.343 -9.303 2.743 1.00 14.34 O ATOM 0 HA TYR A 10 19.326 -3.608 3.598 1.00 65.43 H new ATOM 0 HB2 TYR A 10 16.982 -3.289 1.710 1.00 74.42 H new ATOM 0 HB3 TYR A 10 18.597 -3.555 1.083 1.00 74.42 H new ATOM 0 HD1 TYR A 10 16.358 -5.011 3.734 1.00 63.14 H new ATOM 0 HD2 TYR A 10 19.185 -5.764 0.636 1.00 1.10 H new ATOM 0 HE1 TYR A 10 16.093 -7.428 4.082 1.00 45.14 H new ATOM 0 HE2 TYR A 10 18.920 -8.180 0.978 1.00 35.31 H new ATOM 0 HH TYR A 10 17.919 -9.787 2.115 1.00 14.34 H new ATOM 174 N ALA A 11 18.333 -0.793 2.156 1.00 74.24 N ATOM 175 CA ALA A 11 18.796 0.509 1.692 1.00 71.44 C ATOM 176 C ALA A 11 19.373 1.328 2.841 1.00 35.22 C ATOM 177 O ALA A 11 20.453 1.906 2.723 1.00 63.13 O ATOM 178 CB ALA A 11 17.659 1.265 1.020 1.00 30.13 C ATOM 0 H ALA A 11 17.337 -0.961 2.016 1.00 74.24 H new ATOM 0 HA ALA A 11 19.590 0.346 0.963 1.00 71.44 H new ATOM 0 HB1 ALA A 11 18.019 2.235 0.678 1.00 30.13 H new ATOM 0 HB2 ALA A 11 17.295 0.692 0.167 1.00 30.13 H new ATOM 0 HB3 ALA A 11 16.847 1.410 1.733 1.00 30.13 H new ATOM 184 N ILE A 12 18.645 1.374 3.952 1.00 30.31 N ATOM 185 CA ILE A 12 19.085 2.122 5.123 1.00 44.12 C ATOM 186 C ILE A 12 20.409 1.583 5.654 1.00 44.34 C ATOM 187 O ILE A 12 21.344 2.342 5.906 1.00 0.42 O ATOM 188 CB ILE A 12 18.036 2.074 6.249 1.00 0.31 C ATOM 189 CG1 ILE A 12 16.647 2.397 5.695 1.00 34.23 C ATOM 190 CG2 ILE A 12 18.407 3.044 7.361 1.00 45.44 C ATOM 191 CD1 ILE A 12 15.703 1.214 5.704 1.00 2.44 C ATOM 0 H ILE A 12 17.748 0.902 4.066 1.00 30.31 H new ATOM 0 HA ILE A 12 19.217 3.156 4.805 1.00 44.12 H new ATOM 0 HB ILE A 12 18.016 1.066 6.664 1.00 0.31 H new ATOM 0 HG12 ILE A 12 16.210 3.205 6.281 1.00 34.23 H new ATOM 0 HG13 ILE A 12 16.748 2.763 4.673 1.00 34.23 H new ATOM 0 HG21 ILE A 12 17.656 2.998 8.149 1.00 45.44 H new ATOM 0 HG22 ILE A 12 19.380 2.773 7.771 1.00 45.44 H new ATOM 0 HG23 ILE A 12 18.451 4.057 6.961 1.00 45.44 H new ATOM 0 HD11 ILE A 12 14.738 1.516 5.298 1.00 2.44 H new ATOM 0 HD12 ILE A 12 16.119 0.412 5.094 1.00 2.44 H new ATOM 0 HD13 ILE A 12 15.572 0.861 6.727 1.00 2.44 H new ATOM 203 N GLY A 13 20.483 0.266 5.819 1.00 34.01 N ATOM 204 CA GLY A 13 21.697 -0.353 6.317 1.00 0.23 C ATOM 205 C GLY A 13 22.856 -0.218 5.349 1.00 34.11 C ATOM 206 O GLY A 13 24.014 -0.161 5.761 1.00 5.21 O ATOM 0 H GLY A 13 19.723 -0.384 5.616 1.00 34.01 H new ATOM 0 HA2 GLY A 13 21.969 0.102 7.270 1.00 0.23 H new ATOM 0 HA3 GLY A 13 21.510 -1.409 6.510 1.00 0.23 H new ATOM 210 N TYR A 14 22.544 -0.169 4.059 1.00 75.20 N ATOM 211 CA TYR A 14 23.568 -0.045 3.029 1.00 40.20 C ATOM 212 C TYR A 14 24.447 1.177 3.280 1.00 62.43 C ATOM 213 O TYR A 14 25.673 1.077 3.311 1.00 23.22 O ATOM 214 CB TYR A 14 22.922 0.054 1.646 1.00 35.42 C ATOM 215 CG TYR A 14 23.867 -0.268 0.511 1.00 23.23 C ATOM 216 CD1 TYR A 14 24.700 0.707 -0.023 1.00 24.11 C ATOM 217 CD2 TYR A 14 23.928 -1.548 -0.026 1.00 65.22 C ATOM 218 CE1 TYR A 14 25.565 0.417 -1.060 1.00 44.33 C ATOM 219 CE2 TYR A 14 24.792 -1.847 -1.063 1.00 35.23 C ATOM 220 CZ TYR A 14 25.607 -0.861 -1.577 1.00 25.04 C ATOM 221 OH TYR A 14 26.469 -1.154 -2.609 1.00 52.21 O ATOM 0 H TYR A 14 21.590 -0.213 3.702 1.00 75.20 H new ATOM 0 HA TYR A 14 24.195 -0.936 3.067 1.00 40.20 H new ATOM 0 HB2 TYR A 14 22.071 -0.625 1.603 1.00 35.42 H new ATOM 0 HB3 TYR A 14 22.532 1.062 1.508 1.00 35.42 H new ATOM 0 HD1 TYR A 14 24.671 1.709 0.380 1.00 24.11 H new ATOM 0 HD2 TYR A 14 23.290 -2.322 0.373 1.00 65.22 H new ATOM 0 HE1 TYR A 14 26.205 1.187 -1.464 1.00 44.33 H new ATOM 0 HE2 TYR A 14 24.828 -2.847 -1.468 1.00 35.23 H new ATOM 0 HH TYR A 14 26.375 -2.098 -2.855 1.00 52.21 H new ATOM 231 N ALA A 15 23.810 2.329 3.458 1.00 2.33 N ATOM 232 CA ALA A 15 24.532 3.570 3.709 1.00 5.32 C ATOM 233 C ALA A 15 25.159 3.569 5.099 1.00 3.33 C ATOM 234 O ALA A 15 26.290 4.020 5.282 1.00 42.43 O ATOM 235 CB ALA A 15 23.603 4.764 3.548 1.00 33.21 C ATOM 0 H ALA A 15 22.795 2.429 3.433 1.00 2.33 H new ATOM 0 HA ALA A 15 25.335 3.648 2.976 1.00 5.32 H new ATOM 0 HB1 ALA A 15 24.156 5.684 3.739 1.00 33.21 H new ATOM 0 HB2 ALA A 15 23.207 4.783 2.533 1.00 33.21 H new ATOM 0 HB3 ALA A 15 22.779 4.682 4.257 1.00 33.21 H new ATOM 241 N PHE A 16 24.417 3.060 6.077 1.00 4.54 N ATOM 242 CA PHE A 16 24.900 3.003 7.452 1.00 22.42 C ATOM 243 C PHE A 16 26.229 2.257 7.531 1.00 21.10 C ATOM 244 O PHE A 16 27.183 2.729 8.149 1.00 35.51 O ATOM 245 CB PHE A 16 23.866 2.321 8.350 1.00 32.22 C ATOM 246 CG PHE A 16 23.124 3.275 9.242 1.00 42.11 C ATOM 247 CD1 PHE A 16 23.763 3.886 10.309 1.00 61.21 C ATOM 248 CD2 PHE A 16 21.788 3.561 9.013 1.00 32.15 C ATOM 249 CE1 PHE A 16 23.084 4.765 11.131 1.00 33.22 C ATOM 250 CE2 PHE A 16 21.103 4.439 9.832 1.00 3.31 C ATOM 251 CZ PHE A 16 21.752 5.041 10.893 1.00 54.00 C ATOM 0 H PHE A 16 23.479 2.681 5.943 1.00 4.54 H new ATOM 0 HA PHE A 16 25.055 4.025 7.799 1.00 22.42 H new ATOM 0 HB2 PHE A 16 23.149 1.788 7.725 1.00 32.22 H new ATOM 0 HB3 PHE A 16 24.368 1.575 8.967 1.00 32.22 H new ATOM 0 HD1 PHE A 16 24.804 3.673 10.500 1.00 61.21 H new ATOM 0 HD2 PHE A 16 21.276 3.093 8.185 1.00 32.15 H new ATOM 0 HE1 PHE A 16 23.594 5.236 11.958 1.00 33.22 H new ATOM 0 HE2 PHE A 16 20.062 4.654 9.643 1.00 3.31 H new ATOM 0 HZ PHE A 16 21.218 5.726 11.535 1.00 54.00 H new ATOM 261 N GLY A 17 26.283 1.088 6.900 1.00 63.31 N ATOM 262 CA GLY A 17 27.499 0.294 6.911 1.00 55.52 C ATOM 263 C GLY A 17 28.698 1.064 6.395 1.00 1.31 C ATOM 264 O GLY A 17 29.822 0.854 6.851 1.00 14.31 O ATOM 0 H GLY A 17 25.507 0.676 6.381 1.00 63.31 H new ATOM 0 HA2 GLY A 17 27.699 -0.045 7.927 1.00 55.52 H new ATOM 0 HA3 GLY A 17 27.353 -0.597 6.301 1.00 55.52 H new ATOM 268 N ALA A 18 28.460 1.957 5.440 1.00 1.41 N ATOM 269 CA ALA A 18 29.530 2.761 4.862 1.00 11.21 C ATOM 270 C ALA A 18 29.964 3.867 5.818 1.00 13.03 C ATOM 271 O ALA A 18 31.156 4.123 5.987 1.00 11.31 O ATOM 272 CB ALA A 18 29.086 3.354 3.533 1.00 15.12 C ATOM 0 H ALA A 18 27.536 2.142 5.050 1.00 1.41 H new ATOM 0 HA ALA A 18 30.387 2.110 4.689 1.00 11.21 H new ATOM 0 HB1 ALA A 18 29.895 3.952 3.113 1.00 15.12 H new ATOM 0 HB2 ALA A 18 28.833 2.550 2.842 1.00 15.12 H new ATOM 0 HB3 ALA A 18 28.212 3.986 3.690 1.00 15.12 H new ATOM 278 N VAL A 19 28.988 4.520 6.442 1.00 42.33 N ATOM 279 CA VAL A 19 29.269 5.599 7.382 1.00 65.14 C ATOM 280 C VAL A 19 30.245 5.146 8.462 1.00 32.21 C ATOM 281 O VAL A 19 31.007 5.948 8.999 1.00 3.42 O ATOM 282 CB VAL A 19 27.980 6.110 8.051 1.00 1.51 C ATOM 283 CG1 VAL A 19 28.306 7.141 9.121 1.00 45.42 C ATOM 284 CG2 VAL A 19 27.034 6.691 7.011 1.00 62.24 C ATOM 0 H VAL A 19 27.996 4.320 6.313 1.00 42.33 H new ATOM 0 HA VAL A 19 29.717 6.410 6.809 1.00 65.14 H new ATOM 0 HB VAL A 19 27.483 5.267 8.531 1.00 1.51 H new ATOM 0 HG11 VAL A 19 27.383 7.491 9.583 1.00 45.42 H new ATOM 0 HG12 VAL A 19 28.943 6.688 9.881 1.00 45.42 H new ATOM 0 HG13 VAL A 19 28.827 7.984 8.667 1.00 45.42 H new ATOM 0 HG21 VAL A 19 26.128 7.047 7.502 1.00 62.24 H new ATOM 0 HG22 VAL A 19 27.521 7.522 6.500 1.00 62.24 H new ATOM 0 HG23 VAL A 19 26.774 5.921 6.285 1.00 62.24 H new ATOM 294 N GLU A 20 30.215 3.854 8.775 1.00 14.22 N ATOM 295 CA GLU A 20 31.097 3.295 9.793 1.00 74.44 C ATOM 296 C GLU A 20 32.519 3.149 9.259 1.00 31.31 C ATOM 297 O GLU A 20 33.484 3.521 9.926 1.00 65.10 O ATOM 298 CB GLU A 20 30.574 1.935 10.261 1.00 72.12 C ATOM 299 CG GLU A 20 29.058 1.859 10.336 1.00 21.22 C ATOM 300 CD GLU A 20 28.574 0.975 11.469 1.00 21.32 C ATOM 301 OE1 GLU A 20 29.215 -0.066 11.726 1.00 74.04 O ATOM 302 OE2 GLU A 20 27.554 1.325 12.100 1.00 63.54 O ATOM 0 H GLU A 20 29.590 3.176 8.339 1.00 14.22 H new ATOM 0 HA GLU A 20 31.114 3.981 10.640 1.00 74.44 H new ATOM 0 HB2 GLU A 20 30.935 1.163 9.581 1.00 72.12 H new ATOM 0 HB3 GLU A 20 30.990 1.714 11.244 1.00 72.12 H new ATOM 0 HG2 GLU A 20 28.653 2.863 10.465 1.00 21.22 H new ATOM 0 HG3 GLU A 20 28.670 1.478 9.391 1.00 21.22 H new ATOM 309 N ARG A 21 32.639 2.604 8.053 1.00 60.11 N ATOM 310 CA ARG A 21 33.942 2.407 7.430 1.00 24.30 C ATOM 311 C ARG A 21 34.687 3.732 7.296 1.00 20.21 C ATOM 312 O ARG A 21 35.917 3.767 7.302 1.00 41.24 O ATOM 313 CB ARG A 21 33.781 1.759 6.054 1.00 72.23 C ATOM 314 CG ARG A 21 34.057 0.264 6.048 1.00 53.21 C ATOM 315 CD ARG A 21 33.004 -0.494 5.254 1.00 43.53 C ATOM 316 NE ARG A 21 33.014 -1.922 5.556 1.00 64.44 N ATOM 317 CZ ARG A 21 33.979 -2.749 5.166 1.00 34.03 C ATOM 318 NH1 ARG A 21 35.006 -2.291 4.464 1.00 55.01 N ATOM 319 NH2 ARG A 21 33.917 -4.037 5.480 1.00 11.21 N ATOM 0 H ARG A 21 31.850 2.291 7.488 1.00 60.11 H new ATOM 0 HA ARG A 21 34.526 1.745 8.070 1.00 24.30 H new ATOM 0 HB2 ARG A 21 32.766 1.934 5.696 1.00 72.23 H new ATOM 0 HB3 ARG A 21 34.456 2.247 5.351 1.00 72.23 H new ATOM 0 HG2 ARG A 21 35.042 0.076 5.620 1.00 53.21 H new ATOM 0 HG3 ARG A 21 34.079 -0.107 7.073 1.00 53.21 H new ATOM 0 HD2 ARG A 21 32.019 -0.084 5.475 1.00 43.53 H new ATOM 0 HD3 ARG A 21 33.179 -0.348 4.188 1.00 43.53 H new ATOM 0 HE ARG A 21 32.238 -2.306 6.096 1.00 64.44 H new ATOM 0 HH11 ARG A 21 35.057 -1.302 4.222 1.00 55.01 H new ATOM 0 HH12 ARG A 21 35.745 -2.928 4.166 1.00 55.01 H new ATOM 0 HH21 ARG A 21 33.129 -4.393 6.021 1.00 11.21 H new ATOM 0 HH22 ARG A 21 34.658 -4.671 5.181 1.00 11.21 H new ATOM 333 N ALA A 22 33.932 4.819 7.175 1.00 4.13 N ATOM 334 CA ALA A 22 34.520 6.146 7.041 1.00 4.14 C ATOM 335 C ALA A 22 35.378 6.491 8.254 1.00 44.21 C ATOM 336 O ALA A 22 36.516 6.941 8.114 1.00 12.24 O ATOM 337 CB ALA A 22 33.430 7.190 6.850 1.00 70.32 C ATOM 0 H ALA A 22 32.912 4.807 7.167 1.00 4.13 H new ATOM 0 HA ALA A 22 35.164 6.144 6.161 1.00 4.14 H new ATOM 0 HB1 ALA A 22 33.884 8.176 6.751 1.00 70.32 H new ATOM 0 HB2 ALA A 22 32.861 6.961 5.949 1.00 70.32 H new ATOM 0 HB3 ALA A 22 32.763 7.182 7.712 1.00 70.32 H new ATOM 343 N VAL A 23 34.826 6.278 9.444 1.00 10.21 N ATOM 344 CA VAL A 23 35.541 6.566 10.681 1.00 1.55 C ATOM 345 C VAL A 23 36.507 5.441 11.033 1.00 21.30 C ATOM 346 O VAL A 23 37.586 5.681 11.577 1.00 61.54 O ATOM 347 CB VAL A 23 34.568 6.778 11.856 1.00 15.21 C ATOM 348 CG1 VAL A 23 35.252 7.528 12.989 1.00 62.31 C ATOM 349 CG2 VAL A 23 33.324 7.520 11.390 1.00 41.32 C ATOM 0 H VAL A 23 33.885 5.907 9.577 1.00 10.21 H new ATOM 0 HA VAL A 23 36.103 7.485 10.514 1.00 1.55 H new ATOM 0 HB VAL A 23 34.262 5.801 12.232 1.00 15.21 H new ATOM 0 HG11 VAL A 23 34.548 7.668 13.810 1.00 62.31 H new ATOM 0 HG12 VAL A 23 36.109 6.954 13.340 1.00 62.31 H new ATOM 0 HG13 VAL A 23 35.589 8.501 12.630 1.00 62.31 H new ATOM 0 HG21 VAL A 23 32.647 7.661 12.233 1.00 41.32 H new ATOM 0 HG22 VAL A 23 33.609 8.492 10.987 1.00 41.32 H new ATOM 0 HG23 VAL A 23 32.823 6.939 10.616 1.00 41.32 H new ATOM 359 N LEU A 24 36.113 4.211 10.719 1.00 5.40 N ATOM 360 CA LEU A 24 36.945 3.046 11.001 1.00 11.30 C ATOM 361 C LEU A 24 38.324 3.195 10.367 1.00 41.32 C ATOM 362 O LEU A 24 39.332 2.794 10.947 1.00 20.00 O ATOM 363 CB LEU A 24 36.268 1.775 10.485 1.00 42.33 C ATOM 364 CG LEU A 24 36.332 0.558 11.408 1.00 2.33 C ATOM 365 CD1 LEU A 24 34.980 0.311 12.060 1.00 65.02 C ATOM 366 CD2 LEU A 24 36.788 -0.672 10.638 1.00 23.31 C ATOM 0 H LEU A 24 35.223 3.995 10.269 1.00 5.40 H new ATOM 0 HA LEU A 24 37.069 2.971 12.081 1.00 11.30 H new ATOM 0 HB2 LEU A 24 35.220 2.001 10.286 1.00 42.33 H new ATOM 0 HB3 LEU A 24 36.723 1.507 9.531 1.00 42.33 H new ATOM 0 HG LEU A 24 37.060 0.760 12.194 1.00 2.33 H new ATOM 0 HD11 LEU A 24 35.045 -0.559 12.713 1.00 65.02 H new ATOM 0 HD12 LEU A 24 34.694 1.184 12.646 1.00 65.02 H new ATOM 0 HD13 LEU A 24 34.232 0.130 11.288 1.00 65.02 H new ATOM 0 HD21 LEU A 24 36.828 -1.529 11.311 1.00 23.31 H new ATOM 0 HD22 LEU A 24 36.085 -0.877 9.831 1.00 23.31 H new ATOM 0 HD23 LEU A 24 37.779 -0.493 10.220 1.00 23.31 H new