USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 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 542 TYR OH : rot 180:sc= 0 USER MOD Single : A 543 SER OG : rot 133:sc= 0.36 USER MOD Single : A 545 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N ASP A 540 9.001 1.666 -9.530 1.00 0.00 N ATOM 154 CA ASP A 540 7.610 2.151 -9.462 1.00 0.00 C ATOM 155 C ASP A 540 7.326 2.940 -8.194 1.00 0.00 C ATOM 156 O ASP A 540 7.204 4.150 -8.239 1.00 0.00 O ATOM 157 CB ASP A 540 6.621 0.956 -9.626 1.00 0.00 C ATOM 158 CG ASP A 540 6.121 0.843 -11.060 1.00 0.00 C ATOM 159 OD1 ASP A 540 5.319 1.717 -11.471 1.00 0.00 O1- ATOM 160 OD2 ASP A 540 6.498 -0.115 -11.774 1.00 0.00 O ATOM 0 HA ASP A 540 7.462 2.847 -10.287 1.00 0.00 H new ATOM 0 HB2 ASP A 540 7.117 0.029 -9.338 1.00 0.00 H new ATOM 0 HB3 ASP A 540 5.774 1.087 -8.953 1.00 0.00 H new ATOM 165 N ARG A 541 7.181 2.261 -7.043 1.00 0.00 N ATOM 166 CA ARG A 541 6.602 2.835 -5.816 1.00 0.00 C ATOM 167 C ARG A 541 7.507 2.662 -4.621 1.00 0.00 C ATOM 168 O ARG A 541 7.914 3.629 -4.006 1.00 0.00 O ATOM 169 CB ARG A 541 5.208 2.207 -5.582 1.00 0.00 C ATOM 170 CG ARG A 541 4.131 2.705 -6.576 1.00 0.00 C ATOM 171 CD ARG A 541 3.936 4.240 -6.584 1.00 0.00 C ATOM 172 NE ARG A 541 2.738 4.641 -7.337 1.00 0.00 N ATOM 173 CZ ARG A 541 2.359 5.889 -7.599 1.00 0.00 C ATOM 174 NH1 ARG A 541 3.070 6.936 -7.224 1.00 0.00 N ATOM 175 NH2 ARG A 541 1.238 6.106 -8.252 1.00 0.00 N1+ ATOM 0 H ARG A 541 7.466 1.287 -6.937 1.00 0.00 H new ATOM 0 HA ARG A 541 6.494 3.912 -5.946 1.00 0.00 H new ATOM 0 HB2 ARG A 541 5.289 1.123 -5.660 1.00 0.00 H new ATOM 0 HB3 ARG A 541 4.884 2.430 -4.566 1.00 0.00 H new ATOM 0 HG2 ARG A 541 4.401 2.379 -7.580 1.00 0.00 H new ATOM 0 HG3 ARG A 541 3.180 2.231 -6.332 1.00 0.00 H new ATOM 0 HD2 ARG A 541 3.857 4.600 -5.558 1.00 0.00 H new ATOM 0 HD3 ARG A 541 4.814 4.714 -7.021 1.00 0.00 H new ATOM 0 HE ARG A 541 2.142 3.893 -7.691 1.00 0.00 H new ATOM 0 HH11 ARG A 541 3.944 6.803 -6.714 1.00 0.00 H new ATOM 0 HH12 ARG A 541 2.746 7.878 -7.444 1.00 0.00 H new ATOM 0 HH21 ARG A 541 0.664 5.319 -8.555 1.00 0.00 H new ATOM 0 HH22 ARG A 541 0.943 7.061 -8.455 1.00 0.00 H new ATOM 189 N TYR A 542 7.942 1.431 -4.333 1.00 0.00 N ATOM 190 CA TYR A 542 8.945 1.181 -3.279 1.00 0.00 C ATOM 191 C TYR A 542 10.280 1.883 -3.542 1.00 0.00 C ATOM 192 O TYR A 542 11.087 2.105 -2.666 1.00 0.00 O ATOM 193 CB TYR A 542 9.084 -0.345 -3.066 1.00 0.00 C ATOM 194 CG TYR A 542 10.286 -1.038 -3.690 1.00 0.00 C ATOM 195 CD1 TYR A 542 10.603 -0.836 -5.048 1.00 0.00 C ATOM 196 CD2 TYR A 542 11.098 -1.897 -2.920 1.00 0.00 C ATOM 197 CE1 TYR A 542 11.706 -1.477 -5.635 1.00 0.00 C ATOM 198 CE2 TYR A 542 12.213 -2.537 -3.497 1.00 0.00 C ATOM 199 CZ TYR A 542 12.527 -2.330 -4.859 1.00 0.00 C ATOM 200 OH TYR A 542 13.605 -2.952 -5.419 1.00 0.00 O ATOM 0 H TYR A 542 7.619 0.590 -4.811 1.00 0.00 H new ATOM 0 HA TYR A 542 8.594 1.627 -2.349 1.00 0.00 H new ATOM 0 HB2 TYR A 542 9.108 -0.533 -1.993 1.00 0.00 H new ATOM 0 HB3 TYR A 542 8.183 -0.821 -3.453 1.00 0.00 H new ATOM 0 HD1 TYR A 542 9.989 -0.179 -5.646 1.00 0.00 H new ATOM 0 HD2 TYR A 542 10.863 -2.066 -1.879 1.00 0.00 H new ATOM 0 HE1 TYR A 542 11.928 -1.319 -6.680 1.00 0.00 H new ATOM 0 HE2 TYR A 542 12.830 -3.188 -2.896 1.00 0.00 H new ATOM 0 HH TYR A 542 14.056 -3.498 -4.742 1.00 0.00 H new ATOM 210 N SER A 543 10.472 2.306 -4.794 1.00 0.00 N ATOM 211 CA SER A 543 11.469 3.244 -5.286 1.00 0.00 C ATOM 212 C SER A 543 11.416 4.589 -4.580 1.00 0.00 C ATOM 213 O SER A 543 12.366 5.008 -3.945 1.00 0.00 O ATOM 214 CB SER A 543 11.174 3.441 -6.791 1.00 0.00 C ATOM 215 OG SER A 543 11.434 2.257 -7.529 1.00 0.00 O ATOM 0 H SER A 543 9.878 1.967 -5.551 1.00 0.00 H new ATOM 0 HA SER A 543 12.465 2.842 -5.099 1.00 0.00 H new ATOM 0 HB2 SER A 543 10.132 3.733 -6.924 1.00 0.00 H new ATOM 0 HB3 SER A 543 11.785 4.255 -7.180 1.00 0.00 H new ATOM 0 HG SER A 543 10.679 2.071 -8.126 1.00 0.00 H new ATOM 221 N GLU A 544 10.284 5.302 -4.696 1.00 0.00 N ATOM 222 CA GLU A 544 10.142 6.663 -4.171 1.00 0.00 C ATOM 223 C GLU A 544 10.038 6.680 -2.661 1.00 0.00 C ATOM 224 O GLU A 544 10.660 7.485 -1.994 1.00 0.00 O ATOM 225 CB GLU A 544 8.952 7.424 -4.803 1.00 0.00 C ATOM 226 CG GLU A 544 7.595 6.686 -4.736 1.00 0.00 C ATOM 227 CD GLU A 544 6.432 7.556 -5.213 1.00 0.00 C ATOM 228 OE1 GLU A 544 6.342 8.752 -4.837 1.00 0.00 O ATOM 229 OE2 GLU A 544 5.569 7.043 -5.965 1.00 0.00 O1- ATOM 0 H GLU A 544 9.445 4.949 -5.156 1.00 0.00 H new ATOM 0 HA GLU A 544 11.054 7.187 -4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 544 8.850 8.387 -4.303 1.00 0.00 H new ATOM 0 HB3 GLU A 544 9.185 7.630 -5.848 1.00 0.00 H new ATOM 0 HG2 GLU A 544 7.645 5.785 -5.347 1.00 0.00 H new ATOM 0 HG3 GLU A 544 7.409 6.366 -3.711 1.00 0.00 H new ATOM 236 N TYR A 545 9.284 5.735 -2.090 1.00 0.00 N ATOM 237 CA TYR A 545 9.160 5.620 -0.632 1.00 0.00 C ATOM 238 C TYR A 545 10.481 5.198 -0.023 1.00 0.00 C ATOM 239 O TYR A 545 10.994 5.799 0.901 1.00 0.00 O ATOM 240 CB TYR A 545 8.019 4.649 -0.261 1.00 0.00 C ATOM 241 CG TYR A 545 6.674 5.065 -0.838 1.00 0.00 C ATOM 242 CD1 TYR A 545 6.110 6.318 -0.514 1.00 0.00 C ATOM 243 CD2 TYR A 545 6.030 4.231 -1.768 1.00 0.00 C ATOM 244 CE1 TYR A 545 4.923 6.741 -1.142 1.00 0.00 C ATOM 245 CE2 TYR A 545 4.873 4.672 -2.441 1.00 0.00 C ATOM 246 CZ TYR A 545 4.309 5.927 -2.122 1.00 0.00 C ATOM 247 OH TYR A 545 3.176 6.354 -2.741 1.00 0.00 O ATOM 0 H TYR A 545 8.751 5.040 -2.613 1.00 0.00 H new ATOM 0 HA TYR A 545 8.904 6.596 -0.219 1.00 0.00 H new ATOM 0 HB2 TYR A 545 8.268 3.650 -0.619 1.00 0.00 H new ATOM 0 HB3 TYR A 545 7.939 4.588 0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 545 6.590 6.953 0.216 1.00 0.00 H new ATOM 0 HD2 TYR A 545 6.424 3.246 -1.968 1.00 0.00 H new ATOM 0 HE1 TYR A 545 4.480 7.689 -0.875 1.00 0.00 H new ATOM 0 HE2 TYR A 545 4.418 4.052 -3.199 1.00 0.00 H new ATOM 0 HH TYR A 545 2.882 5.679 -3.388 1.00 0.00 H new ATOM 257 N GLY A 546 11.140 4.210 -0.641 1.00 0.00 N ATOM 258 CA GLY A 546 12.465 3.743 -0.236 1.00 0.00 C ATOM 259 C GLY A 546 13.504 4.851 -0.226 1.00 0.00 C ATOM 260 O GLY A 546 14.273 5.024 0.690 1.00 0.00 O ATOM 0 H GLY A 546 10.761 3.709 -1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 546 12.401 3.303 0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 546 12.789 2.953 -0.914 1.00 0.00 H new ATOM 264 N ALA A 547 13.478 5.724 -1.225 1.00 0.00 N ATOM 265 CA ALA A 547 14.406 6.848 -1.369 1.00 0.00 C ATOM 266 C ALA A 547 14.073 8.047 -0.478 1.00 0.00 C ATOM 267 O ALA A 547 14.908 8.894 -0.237 1.00 0.00 O ATOM 268 CB ALA A 547 14.440 7.258 -2.851 1.00 0.00 C ATOM 0 H ALA A 547 12.794 5.672 -1.980 1.00 0.00 H new ATOM 0 HA ALA A 547 15.388 6.513 -1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 547 15.126 8.095 -2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 547 14.777 6.415 -3.454 1.00 0.00 H new ATOM 0 HB3 ALA A 547 13.441 7.555 -3.169 1.00 0.00 H new ATOM 274 N ALA A 548 12.843 8.114 0.047 1.00 0.00 N ATOM 275 CA ALA A 548 12.397 9.106 1.027 1.00 0.00 C ATOM 276 C ALA A 548 12.493 8.637 2.469 1.00 0.00 C ATOM 277 O ALA A 548 12.494 9.442 3.381 1.00 0.00 O ATOM 278 CB ALA A 548 10.943 9.502 0.676 1.00 0.00 C ATOM 0 H ALA A 548 12.108 7.455 -0.209 1.00 0.00 H new ATOM 0 HA ALA A 548 13.068 9.963 0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 548 10.584 10.242 1.392 1.00 0.00 H new ATOM 0 HB2 ALA A 548 10.913 9.925 -0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 548 10.305 8.619 0.717 1.00 0.00 H new ATOM 284 N VAL A 549 12.563 7.315 2.681 1.00 0.00 N ATOM 285 CA VAL A 549 12.464 6.673 4.002 1.00 0.00 C ATOM 286 C VAL A 549 13.767 6.007 4.409 1.00 0.00 C ATOM 287 O VAL A 549 14.154 6.031 5.561 1.00 0.00 O ATOM 288 CB VAL A 549 11.286 5.649 4.042 1.00 0.00 C ATOM 289 CG1 VAL A 549 11.223 4.854 5.367 1.00 0.00 C ATOM 290 CG2 VAL A 549 9.923 6.367 3.850 1.00 0.00 C ATOM 0 H VAL A 549 12.693 6.646 1.922 1.00 0.00 H new ATOM 0 HA VAL A 549 12.259 7.462 4.726 1.00 0.00 H new ATOM 0 HB VAL A 549 11.475 4.952 3.226 1.00 0.00 H new ATOM 0 HG11 VAL A 549 10.384 4.159 5.335 1.00 0.00 H new ATOM 0 HG12 VAL A 549 12.150 4.297 5.502 1.00 0.00 H new ATOM 0 HG13 VAL A 549 11.090 5.545 6.200 1.00 0.00 H new ATOM 0 HG21 VAL A 549 9.118 5.633 3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 549 9.781 7.097 4.647 1.00 0.00 H new ATOM 0 HG23 VAL A 549 9.912 6.876 2.886 1.00 0.00 H new ATOM 300 N LEU A 550 14.472 5.408 3.442 1.00 0.00 N ATOM 301 CA LEU A 550 15.694 4.623 3.655 1.00 0.00 C ATOM 302 C LEU A 550 16.932 5.432 3.326 1.00 0.00 C ATOM 303 O LEU A 550 17.892 5.473 4.069 1.00 0.00 O ATOM 304 CB LEU A 550 15.698 3.329 2.794 1.00 0.00 C ATOM 305 CG LEU A 550 14.337 2.605 2.680 1.00 0.00 C ATOM 306 CD1 LEU A 550 14.391 1.533 1.580 1.00 0.00 C ATOM 307 CD2 LEU A 550 13.894 1.990 4.011 1.00 0.00 C ATOM 0 H LEU A 550 14.200 5.458 2.460 1.00 0.00 H new ATOM 0 HA LEU A 550 15.709 4.351 4.710 1.00 0.00 H new ATOM 0 HB2 LEU A 550 16.041 3.581 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 550 16.426 2.635 3.215 1.00 0.00 H new ATOM 0 HG LEU A 550 13.593 3.354 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 550 13.425 1.032 1.512 1.00 0.00 H new ATOM 0 HD12 LEU A 550 14.624 2.003 0.625 1.00 0.00 H new ATOM 0 HD13 LEU A 550 15.162 0.802 1.822 1.00 0.00 H new ATOM 0 HD21 LEU A 550 12.933 1.493 3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 550 14.636 1.263 4.341 1.00 0.00 H new ATOM 0 HD23 LEU A 550 13.797 2.776 4.760 1.00 0.00 H new ATOM 319 N PHE A 551 16.915 6.079 2.157 1.00 0.00 N ATOM 320 CA PHE A 551 18.081 6.815 1.616 1.00 0.00 C ATOM 321 C PHE A 551 18.329 8.175 2.285 1.00 0.00 C ATOM 322 O PHE A 551 17.378 8.979 2.413 1.00 0.00 O ATOM 323 CB PHE A 551 17.938 6.955 0.083 1.00 0.00 C ATOM 324 CG PHE A 551 19.189 7.433 -0.636 1.00 0.00 C ATOM 325 CD1 PHE A 551 20.219 6.522 -0.942 1.00 0.00 C ATOM 326 CD2 PHE A 551 19.326 8.790 -1.005 1.00 0.00 C ATOM 327 CE1 PHE A 551 21.368 6.957 -1.626 1.00 0.00 C ATOM 328 CE2 PHE A 551 20.476 9.225 -1.690 1.00 0.00 C ATOM 329 CZ PHE A 551 21.495 8.309 -1.999 1.00 0.00 C ATOM 330 OXT PHE A 551 19.484 8.440 2.694 1.00 0.00 O1- ATOM 0 H PHE A 551 16.095 6.112 1.552 1.00 0.00 H new ATOM 0 HA PHE A 551 18.966 6.224 1.851 1.00 0.00 H new ATOM 0 HB2 PHE A 551 17.646 5.989 -0.330 1.00 0.00 H new ATOM 0 HB3 PHE A 551 17.126 7.651 -0.129 1.00 0.00 H new ATOM 0 HD1 PHE A 551 20.126 5.486 -0.650 1.00 0.00 H new ATOM 0 HD2 PHE A 551 18.546 9.496 -0.761 1.00 0.00 H new ATOM 0 HE1 PHE A 551 22.153 6.255 -1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 551 20.575 10.261 -1.978 1.00 0.00 H new ATOM 0 HZ PHE A 551 22.378 8.642 -2.524 1.00 0.00 H new