USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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 84:sc= 0.0954 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.273 0.027 -1.205 1.00 10.00 N ATOM 236 CA VAL A 15 -1.274 1.094 -0.884 1.00 10.00 C ATOM 237 C VAL A 15 -0.440 0.672 0.332 1.00 10.00 C ATOM 238 O VAL A 15 0.773 0.748 0.314 1.00 10.00 O ATOM 239 CB VAL A 15 -2.105 2.347 -0.565 1.00 10.00 C ATOM 240 CG1 VAL A 15 -1.201 3.437 0.018 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.758 2.869 -1.847 1.00 10.00 C ATOM 0 HA VAL A 15 -0.580 1.275 -1.705 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.875 2.087 0.161 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.796 4.322 0.242 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.735 3.072 0.933 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -0.427 3.694 -0.706 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -3.347 3.757 -1.620 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.985 3.122 -2.572 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.408 2.100 -2.264 1.00 10.00 H new ATOM 251 N LEU A 16 -1.086 0.223 1.386 1.00 10.00 N ATOM 252 CA LEU A 16 -0.335 -0.213 2.606 1.00 10.00 C ATOM 253 C LEU A 16 0.565 -1.411 2.276 1.00 10.00 C ATOM 254 O LEU A 16 1.722 -1.444 2.651 1.00 10.00 O ATOM 255 CB LEU A 16 -1.411 -0.607 3.625 1.00 10.00 C ATOM 256 CG LEU A 16 -0.778 -0.755 5.014 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.499 0.159 6.008 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.903 -2.209 5.479 1.00 10.00 C ATOM 0 H LEU A 16 -2.101 0.141 1.452 1.00 10.00 H new ATOM 0 HA LEU A 16 0.314 0.573 2.991 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.195 0.149 3.651 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.882 -1.544 3.327 1.00 10.00 H new ATOM 0 HG LEU A 16 0.274 -0.476 4.963 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.047 0.052 6.994 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.412 1.195 5.679 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.552 -0.118 6.059 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.453 -2.315 6.466 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.956 -2.486 5.528 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.389 -2.862 4.774 1.00 10.00 H new ATOM 270 N SER A 17 0.048 -2.389 1.564 1.00 10.00 N ATOM 271 CA SER A 17 0.881 -3.578 1.197 1.00 10.00 C ATOM 272 C SER A 17 2.058 -3.131 0.321 1.00 10.00 C ATOM 273 O SER A 17 3.174 -3.586 0.488 1.00 10.00 O ATOM 274 CB SER A 17 -0.052 -4.507 0.416 1.00 10.00 C ATOM 275 OG SER A 17 0.542 -5.796 0.316 1.00 10.00 O ATOM 0 H SER A 17 -0.913 -2.413 1.223 1.00 10.00 H new ATOM 0 HA SER A 17 1.297 -4.078 2.071 1.00 10.00 H new ATOM 0 HB2 SER A 17 -1.017 -4.577 0.917 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.238 -4.102 -0.579 1.00 10.00 H new ATOM 0 HG SER A 17 -0.054 -6.393 -0.182 1.00 10.00 H new ATOM 281 N ASP A 18 1.814 -2.229 -0.599 1.00 10.00 N ATOM 282 CA ASP A 18 2.915 -1.730 -1.475 1.00 10.00 C ATOM 283 C ASP A 18 3.898 -0.901 -0.646 1.00 10.00 C ATOM 284 O ASP A 18 5.092 -1.025 -0.799 1.00 10.00 O ATOM 285 CB ASP A 18 2.229 -0.855 -2.529 1.00 10.00 C ATOM 286 CG ASP A 18 3.277 -0.233 -3.455 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.891 0.746 -3.058 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.443 -0.742 -4.551 1.00 10.00 O ATOM 0 H ASP A 18 0.898 -1.818 -0.780 1.00 10.00 H new ATOM 0 HA ASP A 18 3.480 -2.541 -1.934 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.528 -1.454 -3.110 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.651 -0.070 -2.042 1.00 10.00 H new ATOM 293 N PHE A 19 3.398 -0.060 0.230 1.00 10.00 N ATOM 294 CA PHE A 19 4.298 0.784 1.080 1.00 10.00 C ATOM 295 C PHE A 19 5.377 -0.083 1.742 1.00 10.00 C ATOM 296 O PHE A 19 6.540 0.272 1.763 1.00 10.00 O ATOM 297 CB PHE A 19 3.384 1.395 2.148 1.00 10.00 C ATOM 298 CG PHE A 19 3.673 2.871 2.282 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.879 3.298 2.852 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.738 3.813 1.838 1.00 10.00 C ATOM 301 CE1 PHE A 19 5.148 4.666 2.978 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.007 5.181 1.964 1.00 10.00 C ATOM 303 CZ PHE A 19 4.212 5.608 2.533 1.00 10.00 C ATOM 0 H PHE A 19 2.401 0.078 0.393 1.00 10.00 H new ATOM 0 HA PHE A 19 4.813 1.546 0.495 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.339 1.242 1.877 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.541 0.896 3.104 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.601 2.572 3.194 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.808 3.484 1.398 1.00 10.00 H new ATOM 0 HE1 PHE A 19 6.078 4.995 3.418 1.00 10.00 H new ATOM 0 HE2 PHE A 19 2.284 5.907 1.622 1.00 10.00 H new ATOM 0 HZ PHE A 19 4.420 6.663 2.629 1.00 10.00 H new ATOM 313 N LYS A 20 4.993 -1.218 2.275 1.00 10.00 N ATOM 314 CA LYS A 20 5.987 -2.122 2.934 1.00 10.00 C ATOM 315 C LYS A 20 7.005 -2.642 1.909 1.00 10.00 C ATOM 316 O LYS A 20 8.176 -2.785 2.210 1.00 10.00 O ATOM 317 CB LYS A 20 5.163 -3.282 3.508 1.00 10.00 C ATOM 318 CG LYS A 20 5.534 -3.499 4.978 1.00 10.00 C ATOM 319 CD LYS A 20 6.776 -4.391 5.069 1.00 10.00 C ATOM 320 CE LYS A 20 7.446 -4.204 6.436 1.00 10.00 C ATOM 321 NZ LYS A 20 6.732 -5.137 7.357 1.00 10.00 N ATOM 0 H LYS A 20 4.031 -1.558 2.282 1.00 10.00 H new ATOM 0 HA LYS A 20 6.554 -1.605 3.708 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.099 -3.064 3.420 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.350 -4.192 2.937 1.00 10.00 H new ATOM 0 HG2 LYS A 20 5.726 -2.541 5.460 1.00 10.00 H new ATOM 0 HG3 LYS A 20 4.702 -3.962 5.509 1.00 10.00 H new ATOM 0 HD2 LYS A 20 6.497 -5.435 4.930 1.00 10.00 H new ATOM 0 HD3 LYS A 20 7.476 -4.139 4.272 1.00 10.00 H new ATOM 0 HE2 LYS A 20 8.510 -4.437 6.388 1.00 10.00 H new ATOM 0 HE3 LYS A 20 7.361 -3.172 6.778 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 7.139 -5.062 8.311 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 5.723 -4.888 7.390 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 6.836 -6.113 7.012 1.00 10.00 H new ATOM 335 N THR A 21 6.573 -2.926 0.703 1.00 10.00 N ATOM 336 CA THR A 21 7.524 -3.434 -0.336 1.00 10.00 C ATOM 337 C THR A 21 8.261 -2.262 -0.997 1.00 10.00 C ATOM 338 O THR A 21 9.416 -2.381 -1.355 1.00 10.00 O ATOM 339 CB THR A 21 6.657 -4.181 -1.357 1.00 10.00 C ATOM 340 OG1 THR A 21 5.774 -5.061 -0.674 1.00 10.00 O ATOM 341 CG2 THR A 21 7.551 -4.990 -2.299 1.00 10.00 C ATOM 0 H THR A 21 5.606 -2.828 0.394 1.00 10.00 H new ATOM 0 HA THR A 21 8.286 -4.086 0.090 1.00 10.00 H new ATOM 0 HB THR A 21 6.080 -3.460 -1.936 1.00 10.00 H new ATOM 0 HG1 THR A 21 4.980 -4.566 -0.383 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.932 -5.519 -3.023 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.229 -4.317 -2.824 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.130 -5.710 -1.722 1.00 10.00 H new ATOM 349 N TRP A 22 7.608 -1.134 -1.146 1.00 10.00 N ATOM 350 CA TRP A 22 8.274 0.052 -1.769 1.00 10.00 C ATOM 351 C TRP A 22 9.542 0.398 -0.987 1.00 10.00 C ATOM 352 O TRP A 22 10.604 0.564 -1.550 1.00 10.00 O ATOM 353 CB TRP A 22 7.257 1.190 -1.656 1.00 10.00 C ATOM 354 CG TRP A 22 7.583 2.254 -2.655 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.032 2.360 -3.886 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.525 3.359 -2.531 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.577 3.460 -4.525 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.500 4.109 -3.730 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.389 3.780 -1.503 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.305 5.236 -3.904 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.198 4.913 -1.674 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.157 5.640 -2.872 1.00 10.00 C ATOM 0 H TRP A 22 6.640 -0.984 -0.862 1.00 10.00 H new ATOM 0 HA TRP A 22 8.564 -0.131 -2.804 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.250 0.810 -1.829 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.272 1.606 -0.649 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.289 1.695 -4.302 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.327 3.755 -5.469 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.429 3.227 -0.576 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.270 5.792 -4.829 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.857 5.227 -0.878 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.783 6.511 -2.997 1.00 10.00 H new ATOM 373 N LEU A 23 9.428 0.495 0.313 1.00 10.00 N ATOM 374 CA LEU A 23 10.623 0.818 1.155 1.00 10.00 C ATOM 375 C LEU A 23 11.669 -0.300 1.041 1.00 10.00 C ATOM 376 O LEU A 23 12.857 -0.045 1.050 1.00 10.00 O ATOM 377 CB LEU A 23 10.097 0.918 2.591 1.00 10.00 C ATOM 378 CG LEU A 23 9.974 2.391 2.988 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.571 2.900 2.648 1.00 10.00 C ATOM 380 CD2 LEU A 23 10.217 2.537 4.492 1.00 10.00 C ATOM 0 H LEU A 23 8.558 0.365 0.830 1.00 10.00 H new ATOM 0 HA LEU A 23 11.107 1.742 0.839 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.127 0.427 2.669 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.772 0.401 3.274 1.00 10.00 H new ATOM 0 HG LEU A 23 10.714 2.975 2.441 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.486 3.949 2.932 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.397 2.798 1.577 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.830 2.315 3.193 1.00 10.00 H new ATOM 0 HD21 LEU A 23 10.129 3.586 4.775 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.478 1.951 5.039 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.217 2.178 4.736 1.00 10.00 H new ATOM 392 N LYS A 24 11.235 -1.535 0.927 1.00 10.00 N ATOM 393 CA LYS A 24 12.204 -2.670 0.805 1.00 10.00 C ATOM 394 C LYS A 24 12.838 -2.695 -0.595 1.00 10.00 C ATOM 395 O LYS A 24 13.975 -3.090 -0.760 1.00 10.00 O ATOM 396 CB LYS A 24 11.371 -3.937 1.029 1.00 10.00 C ATOM 397 CG LYS A 24 11.319 -4.270 2.524 1.00 10.00 C ATOM 398 CD LYS A 24 11.126 -5.779 2.706 1.00 10.00 C ATOM 399 CE LYS A 24 10.028 -6.038 3.743 1.00 10.00 C ATOM 400 NZ LYS A 24 9.842 -7.519 3.751 1.00 10.00 N ATOM 0 H LYS A 24 10.251 -1.804 0.913 1.00 10.00 H new ATOM 0 HA LYS A 24 13.020 -2.581 1.522 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.361 -3.792 0.645 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.805 -4.770 0.477 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.240 -3.949 3.011 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.502 -3.728 3.000 1.00 10.00 H new ATOM 0 HD2 LYS A 24 10.857 -6.238 1.755 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.060 -6.239 3.029 1.00 10.00 H new ATOM 0 HE2 LYS A 24 10.321 -5.672 4.727 1.00 10.00 H new ATOM 0 HE3 LYS A 24 9.104 -5.526 3.475 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 9.104 -7.772 4.439 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 9.556 -7.838 2.803 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 10.736 -7.980 4.017 1.00 10.00 H new ATOM 414 N ALA A 25 12.105 -2.286 -1.602 1.00 10.00 N ATOM 415 CA ALA A 25 12.661 -2.295 -2.993 1.00 10.00 C ATOM 416 C ALA A 25 13.422 -0.995 -3.290 1.00 10.00 C ATOM 417 O ALA A 25 14.403 -1.000 -4.010 1.00 10.00 O ATOM 418 CB ALA A 25 11.439 -2.420 -3.907 1.00 10.00 C ATOM 0 H ALA A 25 11.147 -1.946 -1.522 1.00 10.00 H new ATOM 0 HA ALA A 25 13.372 -3.109 -3.139 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.763 -2.434 -4.948 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.908 -3.344 -3.680 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.775 -1.571 -3.745 1.00 10.00 H new ATOM 424 N LYS A 26 12.977 0.117 -2.754 1.00 10.00 N ATOM 425 CA LYS A 26 13.674 1.414 -3.020 1.00 10.00 C ATOM 426 C LYS A 26 14.817 1.638 -2.021 1.00 10.00 C ATOM 427 O LYS A 26 15.928 1.949 -2.406 1.00 10.00 O ATOM 428 CB LYS A 26 12.595 2.488 -2.851 1.00 10.00 C ATOM 429 CG LYS A 26 13.095 3.810 -3.436 1.00 10.00 C ATOM 430 CD LYS A 26 12.599 3.955 -4.879 1.00 10.00 C ATOM 431 CE LYS A 26 13.691 4.604 -5.739 1.00 10.00 C ATOM 432 NZ LYS A 26 13.566 6.070 -5.493 1.00 10.00 N ATOM 0 H LYS A 26 12.162 0.182 -2.144 1.00 10.00 H new ATOM 0 HA LYS A 26 14.124 1.435 -4.013 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.678 2.180 -3.353 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.354 2.613 -1.795 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.738 4.644 -2.833 1.00 10.00 H new ATOM 0 HG3 LYS A 26 14.184 3.842 -3.410 1.00 10.00 H new ATOM 0 HD2 LYS A 26 12.337 2.977 -5.284 1.00 10.00 H new ATOM 0 HD3 LYS A 26 11.694 4.563 -4.903 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.680 4.241 -5.459 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.552 4.369 -6.794 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 14.283 6.578 -6.050 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 12.618 6.390 -5.776 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.710 6.266 -4.482 1.00 10.00 H new