USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.0122) USER MOD Single : A 26 LYS NZ :NH3+ -159:sc= 0.0878 (180deg=0.00396) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.290 -1.123 -1.847 1.00 10.00 N ATOM 236 CA VAL A 15 -1.048 -0.289 -1.773 1.00 10.00 C ATOM 237 C VAL A 15 -0.203 -0.719 -0.565 1.00 10.00 C ATOM 238 O VAL A 15 1.011 -0.665 -0.600 1.00 10.00 O ATOM 239 CB VAL A 15 -1.537 1.158 -1.609 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.338 2.093 -1.424 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.321 1.583 -2.855 1.00 10.00 C ATOM 0 HA VAL A 15 -0.422 -0.399 -2.658 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.183 1.217 -0.733 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.690 3.118 -1.308 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.219 1.798 -0.535 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.311 2.029 -2.297 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.666 2.610 -2.735 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.676 1.517 -3.731 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.180 0.925 -2.987 1.00 10.00 H new ATOM 251 N LEU A 16 -0.843 -1.150 0.500 1.00 10.00 N ATOM 252 CA LEU A 16 -0.092 -1.595 1.718 1.00 10.00 C ATOM 253 C LEU A 16 0.895 -2.716 1.357 1.00 10.00 C ATOM 254 O LEU A 16 2.009 -2.752 1.847 1.00 10.00 O ATOM 255 CB LEU A 16 -1.167 -2.113 2.680 1.00 10.00 C ATOM 256 CG LEU A 16 -0.587 -2.234 4.093 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.546 -1.589 5.097 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.405 -3.714 4.443 1.00 10.00 C ATOM 0 H LEU A 16 -1.858 -1.212 0.576 1.00 10.00 H new ATOM 0 HA LEU A 16 0.494 -0.788 2.158 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.021 -1.435 2.685 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.532 -3.083 2.343 1.00 10.00 H new ATOM 0 HG LEU A 16 0.377 -1.727 4.134 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.133 -1.675 6.102 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.679 -0.536 4.849 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.510 -2.096 5.056 1.00 10.00 H new ATOM 0 HD21 LEU A 16 0.008 -3.802 5.448 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.370 -4.219 4.401 1.00 10.00 H new ATOM 0 HD23 LEU A 16 0.277 -4.176 3.729 1.00 10.00 H new ATOM 270 N SER A 17 0.495 -3.622 0.493 1.00 10.00 N ATOM 271 CA SER A 17 1.413 -4.734 0.087 1.00 10.00 C ATOM 272 C SER A 17 2.657 -4.153 -0.595 1.00 10.00 C ATOM 273 O SER A 17 3.773 -4.553 -0.313 1.00 10.00 O ATOM 274 CB SER A 17 0.607 -5.589 -0.895 1.00 10.00 C ATOM 275 OG SER A 17 1.286 -6.819 -1.115 1.00 10.00 O ATOM 0 H SER A 17 -0.425 -3.638 0.053 1.00 10.00 H new ATOM 0 HA SER A 17 1.755 -5.322 0.939 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.390 -5.777 -0.497 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.479 -5.057 -1.838 1.00 10.00 H new ATOM 0 HG SER A 17 0.771 -7.369 -1.742 1.00 10.00 H new ATOM 281 N ASP A 18 2.471 -3.199 -1.476 1.00 10.00 N ATOM 282 CA ASP A 18 3.641 -2.574 -2.163 1.00 10.00 C ATOM 283 C ASP A 18 4.395 -1.679 -1.181 1.00 10.00 C ATOM 284 O ASP A 18 5.600 -1.731 -1.102 1.00 10.00 O ATOM 285 CB ASP A 18 3.046 -1.744 -3.311 1.00 10.00 C ATOM 286 CG ASP A 18 4.101 -0.769 -3.849 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.966 -1.208 -4.588 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.029 0.401 -3.509 1.00 10.00 O ATOM 0 H ASP A 18 1.560 -2.828 -1.747 1.00 10.00 H new ATOM 0 HA ASP A 18 4.349 -3.314 -2.535 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.706 -2.403 -4.110 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.174 -1.193 -2.959 1.00 10.00 H new ATOM 293 N PHE A 19 3.691 -0.864 -0.429 1.00 10.00 N ATOM 294 CA PHE A 19 4.365 0.040 0.560 1.00 10.00 C ATOM 295 C PHE A 19 5.394 -0.736 1.392 1.00 10.00 C ATOM 296 O PHE A 19 6.451 -0.228 1.712 1.00 10.00 O ATOM 297 CB PHE A 19 3.241 0.565 1.458 1.00 10.00 C ATOM 298 CG PHE A 19 3.263 2.077 1.468 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.100 2.789 0.272 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.446 2.766 2.673 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.121 4.189 0.283 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.466 4.166 2.684 1.00 10.00 C ATOM 303 CZ PHE A 19 3.304 4.877 1.489 1.00 10.00 C ATOM 0 H PHE A 19 2.674 -0.786 -0.458 1.00 10.00 H new ATOM 0 HA PHE A 19 4.905 0.847 0.065 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.277 0.208 1.097 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.363 0.183 2.471 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.958 2.258 -0.658 1.00 10.00 H new ATOM 0 HD2 PHE A 19 3.572 2.217 3.595 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.996 4.738 -0.638 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.606 4.697 3.614 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.320 5.957 1.497 1.00 10.00 H new ATOM 313 N LYS A 20 5.093 -1.965 1.737 1.00 10.00 N ATOM 314 CA LYS A 20 6.055 -2.782 2.540 1.00 10.00 C ATOM 315 C LYS A 20 7.380 -2.946 1.781 1.00 10.00 C ATOM 316 O LYS A 20 8.444 -2.763 2.340 1.00 10.00 O ATOM 317 CB LYS A 20 5.370 -4.138 2.731 1.00 10.00 C ATOM 318 CG LYS A 20 5.984 -4.860 3.935 1.00 10.00 C ATOM 319 CD LYS A 20 4.891 -5.176 4.961 1.00 10.00 C ATOM 320 CE LYS A 20 5.104 -4.331 6.223 1.00 10.00 C ATOM 321 NZ LYS A 20 4.425 -3.032 5.945 1.00 10.00 N ATOM 0 H LYS A 20 4.222 -2.437 1.497 1.00 10.00 H new ATOM 0 HA LYS A 20 6.295 -2.312 3.494 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.300 -3.998 2.885 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.486 -4.745 1.833 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.469 -5.781 3.611 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.754 -4.238 4.390 1.00 10.00 H new ATOM 0 HD2 LYS A 20 3.909 -4.969 4.535 1.00 10.00 H new ATOM 0 HD3 LYS A 20 4.912 -6.236 5.214 1.00 10.00 H new ATOM 0 HE2 LYS A 20 4.677 -4.818 7.100 1.00 10.00 H new ATOM 0 HE3 LYS A 20 6.165 -4.185 6.424 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.530 -2.403 6.766 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.856 -2.586 5.110 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 3.415 -3.200 5.764 1.00 10.00 H new ATOM 335 N THR A 21 7.324 -3.275 0.510 1.00 10.00 N ATOM 336 CA THR A 21 8.589 -3.432 -0.275 1.00 10.00 C ATOM 337 C THR A 21 9.021 -2.075 -0.854 1.00 10.00 C ATOM 338 O THR A 21 10.198 -1.805 -0.999 1.00 10.00 O ATOM 339 CB THR A 21 8.273 -4.454 -1.381 1.00 10.00 C ATOM 340 OG1 THR A 21 9.485 -4.869 -1.997 1.00 10.00 O ATOM 341 CG2 THR A 21 7.347 -3.841 -2.439 1.00 10.00 C ATOM 0 H THR A 21 6.464 -3.440 -0.013 1.00 10.00 H new ATOM 0 HA THR A 21 9.418 -3.781 0.341 1.00 10.00 H new ATOM 0 HB THR A 21 7.769 -5.310 -0.933 1.00 10.00 H new ATOM 0 HG1 THR A 21 9.287 -5.521 -2.701 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.137 -4.581 -3.211 1.00 10.00 H new ATOM 0 HG22 THR A 21 6.413 -3.531 -1.970 1.00 10.00 H new ATOM 0 HG23 THR A 21 7.832 -2.975 -2.889 1.00 10.00 H new ATOM 349 N TRP A 22 8.076 -1.215 -1.163 1.00 10.00 N ATOM 350 CA TRP A 22 8.422 0.136 -1.708 1.00 10.00 C ATOM 351 C TRP A 22 9.291 0.877 -0.689 1.00 10.00 C ATOM 352 O TRP A 22 10.348 1.386 -1.008 1.00 10.00 O ATOM 353 CB TRP A 22 7.077 0.850 -1.881 1.00 10.00 C ATOM 354 CG TRP A 22 7.225 1.994 -2.831 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.871 1.971 -4.137 1.00 10.00 C ATOM 356 CD2 TRP A 22 7.752 3.328 -2.573 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.149 3.207 -4.697 1.00 10.00 N ATOM 358 CE2 TRP A 22 7.693 4.077 -3.772 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.270 3.954 -1.424 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.135 5.399 -3.830 1.00 10.00 C ATOM 361 CZ3 TRP A 22 8.715 5.284 -1.481 1.00 10.00 C ATOM 362 CH2 TRP A 22 8.647 6.005 -2.680 1.00 10.00 C ATOM 0 H TRP A 22 7.077 -1.393 -1.060 1.00 10.00 H new ATOM 0 HA TRP A 22 8.975 0.087 -2.646 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.330 0.150 -2.255 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.721 1.211 -0.916 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.442 1.127 -4.657 1.00 10.00 H new ATOM 0 HE1 TRP A 22 6.974 3.446 -5.673 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.325 3.408 -0.494 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.082 5.950 -4.757 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.113 5.755 -0.594 1.00 10.00 H new ATOM 0 HH2 TRP A 22 8.990 7.028 -2.715 1.00 10.00 H new ATOM 373 N LEU A 23 8.845 0.918 0.542 1.00 10.00 N ATOM 374 CA LEU A 23 9.630 1.602 1.613 1.00 10.00 C ATOM 375 C LEU A 23 10.946 0.852 1.853 1.00 10.00 C ATOM 376 O LEU A 23 11.981 1.455 2.047 1.00 10.00 O ATOM 377 CB LEU A 23 8.745 1.551 2.864 1.00 10.00 C ATOM 378 CG LEU A 23 7.857 2.797 2.916 1.00 10.00 C ATOM 379 CD1 LEU A 23 6.710 2.569 3.905 1.00 10.00 C ATOM 380 CD2 LEU A 23 8.689 4.000 3.370 1.00 10.00 C ATOM 0 H LEU A 23 7.966 0.504 0.852 1.00 10.00 H new ATOM 0 HA LEU A 23 9.886 2.627 1.346 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.128 0.653 2.849 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.365 1.497 3.759 1.00 10.00 H new ATOM 0 HG LEU A 23 7.448 2.991 1.924 1.00 10.00 H new ATOM 0 HD11 LEU A 23 6.079 3.457 3.941 1.00 10.00 H new ATOM 0 HD12 LEU A 23 6.116 1.714 3.582 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.118 2.374 4.897 1.00 10.00 H new ATOM 0 HD21 LEU A 23 8.056 4.887 3.407 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.099 3.805 4.361 1.00 10.00 H new ATOM 0 HD23 LEU A 23 9.504 4.165 2.666 1.00 10.00 H new ATOM 392 N LYS A 24 10.911 -0.463 1.830 1.00 10.00 N ATOM 393 CA LYS A 24 12.163 -1.256 2.046 1.00 10.00 C ATOM 394 C LYS A 24 13.179 -0.949 0.938 1.00 10.00 C ATOM 395 O LYS A 24 14.351 -0.750 1.200 1.00 10.00 O ATOM 396 CB LYS A 24 11.726 -2.723 1.987 1.00 10.00 C ATOM 397 CG LYS A 24 12.815 -3.609 2.595 1.00 10.00 C ATOM 398 CD LYS A 24 12.535 -3.815 4.088 1.00 10.00 C ATOM 399 CE LYS A 24 13.851 -3.769 4.874 1.00 10.00 C ATOM 400 NZ LYS A 24 14.506 -5.087 4.626 1.00 10.00 N ATOM 0 H LYS A 24 10.070 -1.018 1.671 1.00 10.00 H new ATOM 0 HA LYS A 24 12.644 -1.017 2.994 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.790 -2.856 2.530 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.540 -3.016 0.954 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.843 -4.571 2.084 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.793 -3.147 2.458 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.857 -3.042 4.450 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.040 -4.773 4.246 1.00 10.00 H new ATOM 0 HE2 LYS A 24 14.482 -2.947 4.536 1.00 10.00 H new ATOM 0 HE3 LYS A 24 13.668 -3.615 5.937 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 14.687 -5.561 5.534 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 13.881 -5.681 4.044 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 15.406 -4.939 4.127 1.00 10.00 H new ATOM 414 N ALA A 25 12.734 -0.903 -0.295 1.00 10.00 N ATOM 415 CA ALA A 25 13.666 -0.598 -1.424 1.00 10.00 C ATOM 416 C ALA A 25 14.136 0.858 -1.334 1.00 10.00 C ATOM 417 O ALA A 25 15.280 1.165 -1.610 1.00 10.00 O ATOM 418 CB ALA A 25 12.844 -0.819 -2.696 1.00 10.00 C ATOM 0 H ALA A 25 11.764 -1.064 -0.567 1.00 10.00 H new ATOM 0 HA ALA A 25 14.557 -1.226 -1.406 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.463 -0.614 -3.569 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.498 -1.852 -2.731 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.985 -0.149 -2.695 1.00 10.00 H new ATOM 424 N LYS A 26 13.263 1.754 -0.938 1.00 10.00 N ATOM 425 CA LYS A 26 13.656 3.191 -0.816 1.00 10.00 C ATOM 426 C LYS A 26 14.187 3.483 0.599 1.00 10.00 C ATOM 427 O LYS A 26 13.974 4.551 1.142 1.00 10.00 O ATOM 428 CB LYS A 26 12.371 3.981 -1.088 1.00 10.00 C ATOM 429 CG LYS A 26 12.317 4.390 -2.565 1.00 10.00 C ATOM 430 CD LYS A 26 11.428 3.413 -3.343 1.00 10.00 C ATOM 431 CE LYS A 26 11.192 3.953 -4.759 1.00 10.00 C ATOM 432 NZ LYS A 26 10.507 2.849 -5.495 1.00 10.00 N ATOM 0 H LYS A 26 12.294 1.550 -0.694 1.00 10.00 H new ATOM 0 HA LYS A 26 14.452 3.461 -1.511 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.500 3.375 -0.837 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.337 4.867 -0.454 1.00 10.00 H new ATOM 0 HG2 LYS A 26 11.926 5.403 -2.657 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.322 4.396 -2.987 1.00 10.00 H new ATOM 0 HD2 LYS A 26 11.902 2.432 -3.390 1.00 10.00 H new ATOM 0 HD3 LYS A 26 10.476 3.282 -2.829 1.00 10.00 H new ATOM 0 HE2 LYS A 26 10.577 4.853 -4.739 1.00 10.00 H new ATOM 0 HE3 LYS A 26 12.133 4.221 -5.239 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 10.629 2.986 -6.519 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 10.921 1.937 -5.216 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 9.493 2.854 -5.264 1.00 10.00 H new