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 128:sc= 0.0706 USER MOD Single : A 545 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N ASP A 540 8.776 1.863 -9.402 1.00 0.00 N ATOM 154 CA ASP A 540 7.424 2.433 -9.319 1.00 0.00 C ATOM 155 C ASP A 540 7.206 3.250 -8.053 1.00 0.00 C ATOM 156 O ASP A 540 7.234 4.467 -8.084 1.00 0.00 O ATOM 157 CB ASP A 540 6.357 1.301 -9.499 1.00 0.00 C ATOM 158 CG ASP A 540 5.535 1.540 -10.752 1.00 0.00 C ATOM 159 OD1 ASP A 540 4.594 2.359 -10.661 1.00 0.00 O1- ATOM 160 OD2 ASP A 540 5.805 0.909 -11.800 1.00 0.00 O ATOM 0 HA ASP A 540 7.306 3.144 -10.137 1.00 0.00 H new ATOM 0 HB2 ASP A 540 6.853 0.332 -9.561 1.00 0.00 H new ATOM 0 HB3 ASP A 540 5.702 1.268 -8.628 1.00 0.00 H new ATOM 165 N ARG A 541 6.953 2.573 -6.920 1.00 0.00 N ATOM 166 CA ARG A 541 6.464 3.186 -5.677 1.00 0.00 C ATOM 167 C ARG A 541 7.465 2.997 -4.554 1.00 0.00 C ATOM 168 O ARG A 541 7.929 3.946 -3.957 1.00 0.00 O ATOM 169 CB ARG A 541 5.084 2.582 -5.312 1.00 0.00 C ATOM 170 CG ARG A 541 3.888 3.431 -5.800 1.00 0.00 C ATOM 171 CD ARG A 541 3.622 3.366 -7.326 1.00 0.00 C ATOM 172 NE ARG A 541 2.371 4.082 -7.637 1.00 0.00 N ATOM 173 CZ ARG A 541 1.791 4.242 -8.822 1.00 0.00 C ATOM 174 NH1 ARG A 541 2.294 3.767 -9.940 1.00 0.00 N ATOM 175 NH2 ARG A 541 0.662 4.916 -8.893 1.00 0.00 N1+ ATOM 0 H ARG A 541 7.086 1.565 -6.843 1.00 0.00 H new ATOM 0 HA ARG A 541 6.346 4.259 -5.827 1.00 0.00 H new ATOM 0 HB2 ARG A 541 5.009 1.583 -5.742 1.00 0.00 H new ATOM 0 HB3 ARG A 541 5.021 2.469 -4.230 1.00 0.00 H new ATOM 0 HG2 ARG A 541 2.991 3.104 -5.275 1.00 0.00 H new ATOM 0 HG3 ARG A 541 4.060 4.470 -5.520 1.00 0.00 H new ATOM 0 HD2 ARG A 541 4.454 3.812 -7.870 1.00 0.00 H new ATOM 0 HD3 ARG A 541 3.550 2.328 -7.650 1.00 0.00 H new ATOM 0 HE ARG A 541 1.891 4.507 -6.844 1.00 0.00 H new ATOM 0 HH11 ARG A 541 3.171 3.247 -9.924 1.00 0.00 H new ATOM 0 HH12 ARG A 541 1.807 3.919 -10.823 1.00 0.00 H new ATOM 0 HH21 ARG A 541 0.247 5.306 -8.047 1.00 0.00 H new ATOM 0 HH22 ARG A 541 0.203 5.049 -9.794 1.00 0.00 H new ATOM 189 N TYR A 542 7.893 1.753 -4.316 1.00 0.00 N ATOM 190 CA TYR A 542 8.925 1.422 -3.307 1.00 0.00 C ATOM 191 C TYR A 542 10.273 2.100 -3.579 1.00 0.00 C ATOM 192 O TYR A 542 11.106 2.275 -2.716 1.00 0.00 O ATOM 193 CB TYR A 542 9.024 -0.118 -3.164 1.00 0.00 C ATOM 194 CG TYR A 542 10.156 -0.835 -3.883 1.00 0.00 C ATOM 195 CD1 TYR A 542 10.424 -0.560 -5.234 1.00 0.00 C ATOM 196 CD2 TYR A 542 10.925 -1.803 -3.208 1.00 0.00 C ATOM 197 CE1 TYR A 542 11.442 -1.244 -5.914 1.00 0.00 C ATOM 198 CE2 TYR A 542 11.950 -2.495 -3.886 1.00 0.00 C ATOM 199 CZ TYR A 542 12.212 -2.220 -5.250 1.00 0.00 C ATOM 200 OH TYR A 542 13.202 -2.881 -5.914 1.00 0.00 O ATOM 0 H TYR A 542 7.537 0.938 -4.816 1.00 0.00 H new ATOM 0 HA TYR A 542 8.616 1.833 -2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 542 9.105 -0.349 -2.102 1.00 0.00 H new ATOM 0 HB3 TYR A 542 8.084 -0.546 -3.513 1.00 0.00 H new ATOM 0 HD1 TYR A 542 9.841 0.185 -5.754 1.00 0.00 H new ATOM 0 HD2 TYR A 542 10.729 -2.016 -2.168 1.00 0.00 H new ATOM 0 HE1 TYR A 542 11.637 -1.022 -6.953 1.00 0.00 H new ATOM 0 HE2 TYR A 542 12.536 -3.236 -3.364 1.00 0.00 H new ATOM 0 HH TYR A 542 13.634 -3.518 -5.307 1.00 0.00 H new ATOM 210 N SER A 543 10.441 2.573 -4.809 1.00 0.00 N ATOM 211 CA SER A 543 11.473 3.490 -5.276 1.00 0.00 C ATOM 212 C SER A 543 11.464 4.825 -4.545 1.00 0.00 C ATOM 213 O SER A 543 12.450 5.225 -3.957 1.00 0.00 O ATOM 214 CB SER A 543 11.193 3.749 -6.774 1.00 0.00 C ATOM 215 OG SER A 543 11.516 2.609 -7.555 1.00 0.00 O ATOM 0 H SER A 543 9.810 2.304 -5.564 1.00 0.00 H new ATOM 0 HA SER A 543 12.448 3.038 -5.093 1.00 0.00 H new ATOM 0 HB2 SER A 543 10.142 4.004 -6.913 1.00 0.00 H new ATOM 0 HB3 SER A 543 11.776 4.605 -7.114 1.00 0.00 H new ATOM 0 HG SER A 543 10.749 2.369 -8.117 1.00 0.00 H new ATOM 221 N GLU A 544 10.331 5.545 -4.575 1.00 0.00 N ATOM 222 CA GLU A 544 10.249 6.901 -4.021 1.00 0.00 C ATOM 223 C GLU A 544 10.156 6.886 -2.511 1.00 0.00 C ATOM 224 O GLU A 544 10.811 7.651 -1.828 1.00 0.00 O ATOM 225 CB GLU A 544 9.085 7.721 -4.621 1.00 0.00 C ATOM 226 CG GLU A 544 7.705 7.046 -4.563 1.00 0.00 C ATOM 227 CD GLU A 544 6.631 8.026 -5.012 1.00 0.00 C ATOM 228 OE1 GLU A 544 6.200 8.877 -4.197 1.00 0.00 O1- ATOM 229 OE2 GLU A 544 6.221 7.982 -6.195 1.00 0.00 O ATOM 0 H GLU A 544 9.458 5.207 -4.979 1.00 0.00 H new ATOM 0 HA GLU A 544 11.178 7.395 -4.305 1.00 0.00 H new ATOM 0 HB2 GLU A 544 9.027 8.675 -4.097 1.00 0.00 H new ATOM 0 HB3 GLU A 544 9.318 7.944 -5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 544 7.695 6.163 -5.203 1.00 0.00 H new ATOM 0 HG3 GLU A 544 7.499 6.707 -3.548 1.00 0.00 H new ATOM 236 N TYR A 545 9.368 5.956 -1.960 1.00 0.00 N ATOM 237 CA TYR A 545 9.273 5.791 -0.508 1.00 0.00 C ATOM 238 C TYR A 545 10.601 5.303 0.044 1.00 0.00 C ATOM 239 O TYR A 545 11.155 5.857 0.974 1.00 0.00 O ATOM 240 CB TYR A 545 8.116 4.836 -0.140 1.00 0.00 C ATOM 241 CG TYR A 545 6.766 5.299 -0.647 1.00 0.00 C ATOM 242 CD1 TYR A 545 6.215 6.521 -0.215 1.00 0.00 C ATOM 243 CD2 TYR A 545 6.092 4.540 -1.617 1.00 0.00 C ATOM 244 CE1 TYR A 545 5.014 6.997 -0.780 1.00 0.00 C ATOM 245 CE2 TYR A 545 4.921 5.024 -2.219 1.00 0.00 C ATOM 246 CZ TYR A 545 4.371 6.254 -1.798 1.00 0.00 C ATOM 247 OH TYR A 545 3.223 6.713 -2.369 1.00 0.00 O ATOM 0 H TYR A 545 8.790 5.309 -2.496 1.00 0.00 H new ATOM 0 HA TYR A 545 9.051 6.756 -0.053 1.00 0.00 H new ATOM 0 HB2 TYR A 545 8.328 3.847 -0.547 1.00 0.00 H new ATOM 0 HB3 TYR A 545 8.072 4.732 0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 545 6.714 7.095 0.552 1.00 0.00 H new ATOM 0 HD2 TYR A 545 6.479 3.573 -1.903 1.00 0.00 H new ATOM 0 HE1 TYR A 545 4.586 7.927 -0.436 1.00 0.00 H new ATOM 0 HE2 TYR A 545 4.441 4.457 -3.003 1.00 0.00 H new ATOM 0 HH TYR A 545 2.920 6.077 -3.050 1.00 0.00 H new ATOM 257 N GLY A 546 11.207 4.308 -0.619 1.00 0.00 N ATOM 258 CA GLY A 546 12.509 3.758 -0.235 1.00 0.00 C ATOM 259 C GLY A 546 13.609 4.803 -0.184 1.00 0.00 C ATOM 260 O GLY A 546 14.398 4.885 0.730 1.00 0.00 O ATOM 0 H GLY A 546 10.802 3.861 -1.442 1.00 0.00 H new ATOM 0 HA2 GLY A 546 12.422 3.284 0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 546 12.790 2.979 -0.943 1.00 0.00 H new ATOM 264 N ALA A 547 13.626 5.716 -1.144 1.00 0.00 N ATOM 265 CA ALA A 547 14.616 6.781 -1.250 1.00 0.00 C ATOM 266 C ALA A 547 14.356 7.963 -0.316 1.00 0.00 C ATOM 267 O ALA A 547 15.245 8.748 -0.034 1.00 0.00 O ATOM 268 CB ALA A 547 14.673 7.241 -2.720 1.00 0.00 C ATOM 0 H ALA A 547 12.933 5.738 -1.892 1.00 0.00 H new ATOM 0 HA ALA A 547 15.577 6.377 -0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 547 15.408 8.039 -2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 547 14.958 6.401 -3.353 1.00 0.00 H new ATOM 0 HB3 ALA A 547 13.693 7.609 -3.024 1.00 0.00 H new ATOM 274 N ALA A 548 13.122 8.084 0.195 1.00 0.00 N ATOM 275 CA ALA A 548 12.712 9.088 1.187 1.00 0.00 C ATOM 276 C ALA A 548 12.759 8.592 2.623 1.00 0.00 C ATOM 277 O ALA A 548 12.775 9.380 3.554 1.00 0.00 O ATOM 278 CB ALA A 548 11.288 9.559 0.818 1.00 0.00 C ATOM 0 H ALA A 548 12.358 7.466 -0.080 1.00 0.00 H new ATOM 0 HA ALA A 548 13.426 9.910 1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 548 10.954 10.307 1.537 1.00 0.00 H new ATOM 0 HB2 ALA A 548 11.296 9.995 -0.181 1.00 0.00 H new ATOM 0 HB3 ALA A 548 10.607 8.708 0.837 1.00 0.00 H new ATOM 284 N VAL A 549 12.772 7.264 2.805 1.00 0.00 N ATOM 285 CA VAL A 549 12.648 6.593 4.113 1.00 0.00 C ATOM 286 C VAL A 549 13.903 5.832 4.495 1.00 0.00 C ATOM 287 O VAL A 549 14.291 5.816 5.647 1.00 0.00 O ATOM 288 CB VAL A 549 11.410 5.642 4.131 1.00 0.00 C ATOM 289 CG1 VAL A 549 11.294 4.836 5.448 1.00 0.00 C ATOM 290 CG2 VAL A 549 10.100 6.442 3.937 1.00 0.00 C ATOM 0 H VAL A 549 12.871 6.608 2.030 1.00 0.00 H new ATOM 0 HA VAL A 549 12.506 7.377 4.857 1.00 0.00 H new ATOM 0 HB VAL A 549 11.558 4.943 3.308 1.00 0.00 H new ATOM 0 HG11 VAL A 549 10.416 4.192 5.404 1.00 0.00 H new ATOM 0 HG12 VAL A 549 12.186 4.224 5.580 1.00 0.00 H new ATOM 0 HG13 VAL A 549 11.198 5.524 6.288 1.00 0.00 H new ATOM 0 HG21 VAL A 549 9.251 5.759 3.953 1.00 0.00 H new ATOM 0 HG22 VAL A 549 9.996 7.170 4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 549 10.130 6.962 2.979 1.00 0.00 H new ATOM 300 N LEU A 550 14.573 5.214 3.511 1.00 0.00 N ATOM 301 CA LEU A 550 15.738 4.352 3.723 1.00 0.00 C ATOM 302 C LEU A 550 17.034 5.081 3.405 1.00 0.00 C ATOM 303 O LEU A 550 17.992 5.036 4.152 1.00 0.00 O ATOM 304 CB LEU A 550 15.668 3.077 2.839 1.00 0.00 C ATOM 305 CG LEU A 550 14.268 2.437 2.696 1.00 0.00 C ATOM 306 CD1 LEU A 550 14.269 1.389 1.569 1.00 0.00 C ATOM 307 CD2 LEU A 550 13.770 1.830 4.012 1.00 0.00 C ATOM 0 H LEU A 550 14.313 5.303 2.529 1.00 0.00 H new ATOM 0 HA LEU A 550 15.725 4.070 4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 550 16.037 3.326 1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 550 16.347 2.332 3.253 1.00 0.00 H new ATOM 0 HG LEU A 550 13.571 3.233 2.433 1.00 0.00 H new ATOM 0 HD11 LEU A 550 13.276 0.948 1.481 1.00 0.00 H new ATOM 0 HD12 LEU A 550 14.538 1.868 0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 550 14.994 0.608 1.799 1.00 0.00 H new ATOM 0 HD21 LEU A 550 12.783 1.393 3.861 1.00 0.00 H new ATOM 0 HD22 LEU A 550 14.463 1.056 4.341 1.00 0.00 H new ATOM 0 HD23 LEU A 550 13.709 2.609 4.772 1.00 0.00 H new ATOM 319 N PHE A 551 17.063 5.744 2.242 1.00 0.00 N ATOM 320 CA PHE A 551 18.284 6.390 1.707 1.00 0.00 C ATOM 321 C PHE A 551 18.659 7.704 2.407 1.00 0.00 C ATOM 322 O PHE A 551 19.837 7.846 2.805 1.00 0.00 O ATOM 323 CB PHE A 551 18.143 6.587 0.187 1.00 0.00 C ATOM 324 CG PHE A 551 19.441 6.936 -0.514 1.00 0.00 C ATOM 325 CD1 PHE A 551 20.347 5.917 -0.879 1.00 0.00 C ATOM 326 CD2 PHE A 551 19.743 8.278 -0.822 1.00 0.00 C ATOM 327 CE1 PHE A 551 21.544 6.235 -1.540 1.00 0.00 C ATOM 328 CE2 PHE A 551 20.948 8.597 -1.474 1.00 0.00 C ATOM 329 CZ PHE A 551 21.851 7.576 -1.830 1.00 0.00 C ATOM 330 OXT PHE A 551 17.787 8.592 2.565 1.00 0.00 O1- ATOM 0 H PHE A 551 16.246 5.852 1.641 1.00 0.00 H new ATOM 0 HA PHE A 551 19.113 5.714 1.917 1.00 0.00 H new ATOM 0 HB2 PHE A 551 17.740 5.674 -0.251 1.00 0.00 H new ATOM 0 HB3 PHE A 551 17.417 7.378 -0.000 1.00 0.00 H new ATOM 0 HD1 PHE A 551 20.118 4.887 -0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 551 19.049 9.062 -0.557 1.00 0.00 H new ATOM 0 HE1 PHE A 551 22.229 5.450 -1.826 1.00 0.00 H new ATOM 0 HE2 PHE A 551 21.181 9.627 -1.702 1.00 0.00 H new ATOM 0 HZ PHE A 551 22.778 7.823 -2.325 1.00 0.00 H new