USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 119 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 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0565 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 258 N ASN A 16 0.049 -0.976 1.522 1.00 0.00 N ATOM 259 CA ASN A 16 0.992 -2.067 1.796 1.00 0.00 C ATOM 260 C ASN A 16 2.417 -1.544 2.068 1.00 0.00 C ATOM 261 O ASN A 16 3.075 -2.022 2.993 1.00 0.00 O ATOM 262 CB ASN A 16 0.971 -3.079 0.632 1.00 0.00 C ATOM 263 CG ASN A 16 0.179 -4.330 0.976 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.710 -5.429 1.058 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.110 -4.212 1.207 1.00 0.00 N ATOM 0 HA ASN A 16 0.673 -2.574 2.706 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.538 -2.607 -0.250 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.993 -3.357 0.375 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.661 -5.034 1.453 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.559 -3.298 1.140 1.00 0.00 H new ATOM 272 N TRP A 17 2.889 -0.549 1.308 1.00 0.00 N ATOM 273 CA TRP A 17 4.202 0.078 1.511 1.00 0.00 C ATOM 274 C TRP A 17 4.359 0.669 2.919 1.00 0.00 C ATOM 275 O TRP A 17 5.350 0.383 3.589 1.00 0.00 O ATOM 276 CB TRP A 17 4.452 1.145 0.440 1.00 0.00 C ATOM 277 CG TRP A 17 5.750 1.878 0.591 1.00 0.00 C ATOM 278 CD1 TRP A 17 6.976 1.355 0.359 1.00 0.00 C ATOM 279 CD2 TRP A 17 5.977 3.245 1.058 1.00 0.00 C ATOM 280 NE1 TRP A 17 7.943 2.301 0.640 1.00 0.00 N ATOM 281 CE2 TRP A 17 7.384 3.482 1.083 1.00 0.00 C ATOM 282 CE3 TRP A 17 5.140 4.307 1.472 1.00 0.00 C ATOM 283 CZ2 TRP A 17 7.936 4.705 1.493 1.00 0.00 C ATOM 284 CZ3 TRP A 17 5.684 5.541 1.883 1.00 0.00 C ATOM 285 CH2 TRP A 17 7.077 5.742 1.895 1.00 0.00 C ATOM 0 H TRP A 17 2.366 -0.152 0.527 1.00 0.00 H new ATOM 0 HA TRP A 17 4.954 -0.705 1.415 1.00 0.00 H new ATOM 0 HB2 TRP A 17 4.428 0.671 -0.541 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.636 1.867 0.465 1.00 0.00 H new ATOM 0 HD1 TRP A 17 7.169 0.352 0.008 1.00 0.00 H new ATOM 0 HE1 TRP A 17 8.945 2.146 0.533 1.00 0.00 H new ATOM 0 HE3 TRP A 17 4.069 4.171 1.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 9.007 4.848 1.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 5.026 6.340 2.192 1.00 0.00 H new ATOM 0 HH2 TRP A 17 7.485 6.690 2.212 1.00 0.00 H new ATOM 296 N PHE A 18 3.362 1.424 3.400 1.00 0.00 N ATOM 297 CA PHE A 18 3.345 2.024 4.740 1.00 0.00 C ATOM 298 C PHE A 18 3.577 0.998 5.863 1.00 0.00 C ATOM 299 O PHE A 18 4.263 1.291 6.844 1.00 0.00 O ATOM 300 CB PHE A 18 2.018 2.769 4.948 1.00 0.00 C ATOM 301 CG PHE A 18 1.947 3.531 6.259 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.673 4.728 6.412 1.00 0.00 C ATOM 303 CD2 PHE A 18 1.178 3.040 7.333 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.629 5.433 7.629 1.00 0.00 C ATOM 305 CE2 PHE A 18 1.133 3.746 8.550 1.00 0.00 C ATOM 306 CZ PHE A 18 1.857 4.943 8.697 1.00 0.00 C ATOM 0 H PHE A 18 2.527 1.639 2.856 1.00 0.00 H new ATOM 0 HA PHE A 18 4.178 2.725 4.796 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.870 3.467 4.124 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.198 2.051 4.910 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.266 5.106 5.592 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.622 2.121 7.222 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.188 6.350 7.743 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.542 3.368 9.371 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.820 5.486 9.630 1.00 0.00 H new ATOM 316 N ASN A 19 3.049 -0.222 5.704 1.00 0.00 N ATOM 317 CA ASN A 19 3.256 -1.340 6.625 1.00 0.00 C ATOM 318 C ASN A 19 4.754 -1.687 6.766 1.00 0.00 C ATOM 319 O ASN A 19 5.266 -1.780 7.882 1.00 0.00 O ATOM 320 CB ASN A 19 2.412 -2.537 6.139 1.00 0.00 C ATOM 321 CG ASN A 19 2.054 -3.502 7.259 1.00 0.00 C ATOM 322 OD1 ASN A 19 2.892 -3.965 8.019 1.00 0.00 O ATOM 323 ND2 ASN A 19 0.792 -3.847 7.393 1.00 0.00 N ATOM 0 H ASN A 19 2.453 -0.462 4.912 1.00 0.00 H new ATOM 0 HA ASN A 19 2.925 -1.063 7.626 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.496 -2.166 5.679 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.962 -3.073 5.366 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.517 -4.498 8.128 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.089 -3.464 6.762 1.00 0.00 H new ATOM 330 N ILE A 20 5.475 -1.807 5.642 1.00 0.00 N ATOM 331 CA ILE A 20 6.929 -2.038 5.598 1.00 0.00 C ATOM 332 C ILE A 20 7.708 -0.905 6.284 1.00 0.00 C ATOM 333 O ILE A 20 8.586 -1.183 7.103 1.00 0.00 O ATOM 334 CB ILE A 20 7.418 -2.269 4.148 1.00 0.00 C ATOM 335 CG1 ILE A 20 6.692 -3.441 3.448 1.00 0.00 C ATOM 336 CG2 ILE A 20 8.941 -2.490 4.094 1.00 0.00 C ATOM 337 CD1 ILE A 20 6.741 -4.786 4.187 1.00 0.00 C ATOM 0 H ILE A 20 5.054 -1.745 4.715 1.00 0.00 H new ATOM 0 HA ILE A 20 7.130 -2.949 6.161 1.00 0.00 H new ATOM 0 HB ILE A 20 7.171 -1.357 3.604 1.00 0.00 H new ATOM 0 HG12 ILE A 20 5.648 -3.164 3.303 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.127 -3.575 2.457 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.249 -2.649 3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.450 -1.613 4.494 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.203 -3.365 4.689 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.202 -5.538 3.610 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.779 -5.097 4.309 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.277 -4.680 5.168 1.00 0.00 H new ATOM 349 N THR A 21 7.382 0.364 6.008 1.00 0.00 N ATOM 350 CA THR A 21 8.026 1.528 6.649 1.00 0.00 C ATOM 351 C THR A 21 7.849 1.519 8.172 1.00 0.00 C ATOM 352 O THR A 21 8.821 1.700 8.909 1.00 0.00 O ATOM 353 CB THR A 21 7.531 2.884 6.087 1.00 0.00 C ATOM 354 OG1 THR A 21 6.706 2.743 4.953 1.00 0.00 O ATOM 355 CG2 THR A 21 8.703 3.758 5.642 1.00 0.00 C ATOM 0 H THR A 21 6.662 0.618 5.332 1.00 0.00 H new ATOM 0 HA THR A 21 9.085 1.429 6.410 1.00 0.00 H new ATOM 0 HB THR A 21 6.971 3.335 6.906 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.422 3.628 4.643 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.325 4.703 5.252 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.356 3.952 6.493 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.265 3.243 4.863 1.00 0.00 H new ATOM 363 N ASN A 22 6.627 1.272 8.661 1.00 0.00 N ATOM 364 CA ASN A 22 6.330 1.176 10.095 1.00 0.00 C ATOM 365 C ASN A 22 7.010 -0.039 10.765 1.00 0.00 C ATOM 366 O ASN A 22 7.514 0.075 11.884 1.00 0.00 O ATOM 367 CB ASN A 22 4.801 1.168 10.311 1.00 0.00 C ATOM 368 CG ASN A 22 4.368 2.265 11.267 1.00 0.00 C ATOM 369 OD1 ASN A 22 4.139 2.046 12.448 1.00 0.00 O ATOM 370 ND2 ASN A 22 4.257 3.484 10.790 1.00 0.00 N ATOM 0 H ASN A 22 5.810 1.132 8.067 1.00 0.00 H new ATOM 0 HA ASN A 22 6.751 2.055 10.584 1.00 0.00 H new ATOM 0 HB2 ASN A 22 4.297 1.298 9.354 1.00 0.00 H new ATOM 0 HB3 ASN A 22 4.493 0.199 10.704 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.980 4.249 11.405 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.448 3.665 9.805 1.00 0.00 H new ATOM 377 N TRP A 23 7.066 -1.185 10.079 1.00 0.00 N ATOM 378 CA TRP A 23 7.767 -2.393 10.532 1.00 0.00 C ATOM 379 C TRP A 23 9.275 -2.158 10.696 1.00 0.00 C ATOM 380 O TRP A 23 9.825 -2.445 11.757 1.00 0.00 O ATOM 381 CB TRP A 23 7.482 -3.552 9.569 1.00 0.00 C ATOM 382 CG TRP A 23 8.232 -4.818 9.854 1.00 0.00 C ATOM 383 CD1 TRP A 23 8.169 -5.527 11.005 1.00 0.00 C ATOM 384 CD2 TRP A 23 9.186 -5.520 8.999 1.00 0.00 C ATOM 385 NE1 TRP A 23 9.002 -6.627 10.916 1.00 0.00 N ATOM 386 CE2 TRP A 23 9.649 -6.675 9.699 1.00 0.00 C ATOM 387 CE3 TRP A 23 9.718 -5.293 7.710 1.00 0.00 C ATOM 388 CZ2 TRP A 23 10.590 -7.560 9.150 1.00 0.00 C ATOM 389 CZ3 TRP A 23 10.665 -6.174 7.150 1.00 0.00 C ATOM 390 CH2 TRP A 23 11.101 -7.304 7.866 1.00 0.00 C ATOM 0 H TRP A 23 6.615 -1.302 9.172 1.00 0.00 H new ATOM 0 HA TRP A 23 7.387 -2.655 11.520 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.414 -3.768 9.592 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.720 -3.228 8.556 1.00 0.00 H new ATOM 0 HD1 TRP A 23 7.562 -5.273 11.861 1.00 0.00 H new ATOM 0 HE1 TRP A 23 9.123 -7.317 11.658 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.394 -4.431 7.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 10.917 -8.426 9.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.059 -5.980 6.163 1.00 0.00 H new ATOM 0 HH2 TRP A 23 11.827 -7.974 7.430 1.00 0.00 H new ATOM 401 N LEU A 24 9.947 -1.578 9.694 1.00 0.00 N ATOM 402 CA LEU A 24 11.368 -1.204 9.773 1.00 0.00 C ATOM 403 C LEU A 24 11.668 -0.297 10.981 1.00 0.00 C ATOM 404 O LEU A 24 12.702 -0.465 11.634 1.00 0.00 O ATOM 405 CB LEU A 24 11.789 -0.536 8.450 1.00 0.00 C ATOM 406 CG LEU A 24 12.286 -1.567 7.421 1.00 0.00 C ATOM 407 CD1 LEU A 24 12.110 -1.031 6.003 1.00 0.00 C ATOM 408 CD2 LEU A 24 13.772 -1.870 7.632 1.00 0.00 C ATOM 0 H LEU A 24 9.518 -1.352 8.797 1.00 0.00 H new ATOM 0 HA LEU A 24 11.955 -2.110 9.924 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.944 0.013 8.035 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.577 0.192 8.645 1.00 0.00 H new ATOM 0 HG LEU A 24 11.699 -2.475 7.556 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.466 -1.772 5.287 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.055 -0.827 5.819 1.00 0.00 H new ATOM 0 HD13 LEU A 24 12.683 -0.111 5.888 1.00 0.00 H new ATOM 0 HD21 LEU A 24 14.103 -2.601 6.894 1.00 0.00 H new ATOM 0 HD22 LEU A 24 14.350 -0.953 7.518 1.00 0.00 H new ATOM 0 HD23 LEU A 24 13.923 -2.272 8.634 1.00 0.00 H new ATOM 420 N TRP A 25 10.746 0.610 11.320 1.00 0.00 N ATOM 421 CA TRP A 25 10.822 1.479 12.501 1.00 0.00 C ATOM 422 C TRP A 25 10.863 0.707 13.834 1.00 0.00 C ATOM 423 O TRP A 25 11.510 1.158 14.777 1.00 0.00 O ATOM 424 CB TRP A 25 9.659 2.490 12.490 1.00 0.00 C ATOM 425 CG TRP A 25 10.077 3.927 12.577 1.00 0.00 C ATOM 426 CD1 TRP A 25 10.074 4.797 11.541 1.00 0.00 C ATOM 427 CD2 TRP A 25 10.585 4.674 13.729 1.00 0.00 C ATOM 428 NE1 TRP A 25 10.551 6.024 11.965 1.00 0.00 N ATOM 429 CE2 TRP A 25 10.900 5.999 13.299 1.00 0.00 C ATOM 430 CE3 TRP A 25 10.824 4.374 15.089 1.00 0.00 C ATOM 431 CZ2 TRP A 25 11.443 6.963 14.163 1.00 0.00 C ATOM 432 CZ3 TRP A 25 11.375 5.330 15.964 1.00 0.00 C ATOM 433 CH2 TRP A 25 11.689 6.622 15.504 1.00 0.00 C ATOM 0 H TRP A 25 9.903 0.765 10.766 1.00 0.00 H new ATOM 0 HA TRP A 25 11.771 2.011 12.436 1.00 0.00 H new ATOM 0 HB2 TRP A 25 9.081 2.349 11.577 1.00 0.00 H new ATOM 0 HB3 TRP A 25 8.995 2.268 13.325 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.749 4.568 10.537 1.00 0.00 H new ATOM 0 HE1 TRP A 25 10.634 6.845 11.366 1.00 0.00 H new ATOM 0 HE3 TRP A 25 10.579 3.392 15.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 11.669 7.955 13.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 11.558 5.069 16.996 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.117 7.349 16.179 1.00 0.00 H new ATOM 444 N TYR A 26 10.204 -0.456 13.938 1.00 0.00 N ATOM 445 CA TYR A 26 10.267 -1.318 15.124 1.00 0.00 C ATOM 446 C TYR A 26 11.638 -2.015 15.255 1.00 0.00 C ATOM 447 O TYR A 26 12.152 -2.163 16.369 1.00 0.00 O ATOM 448 CB TYR A 26 9.104 -2.328 15.081 1.00 0.00 C ATOM 449 CG TYR A 26 9.301 -3.550 15.956 1.00 0.00 C ATOM 450 CD1 TYR A 26 8.950 -3.518 17.319 1.00 0.00 C ATOM 451 CD2 TYR A 26 9.893 -4.703 15.405 1.00 0.00 C ATOM 452 CE1 TYR A 26 9.203 -4.638 18.137 1.00 0.00 C ATOM 453 CE2 TYR A 26 10.153 -5.821 16.219 1.00 0.00 C ATOM 454 CZ TYR A 26 9.813 -5.790 17.590 1.00 0.00 C ATOM 455 OH TYR A 26 10.081 -6.869 18.377 1.00 0.00 O ATOM 0 H TYR A 26 9.609 -0.826 13.197 1.00 0.00 H new ATOM 0 HA TYR A 26 10.159 -0.701 16.016 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.188 -1.822 15.386 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.960 -2.654 14.051 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.487 -2.636 17.738 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.148 -4.729 14.356 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.931 -4.616 19.182 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.612 -6.702 15.796 1.00 0.00 H new ATOM 0 HH TYR A 26 10.500 -7.572 17.837 1.00 0.00 H new ATOM 465 N ILE A 27 12.242 -2.438 14.135 1.00 0.00 N ATOM 466 CA ILE A 27 13.535 -3.147 14.111 1.00 0.00 C ATOM 467 C ILE A 27 14.699 -2.198 14.450 1.00 0.00 C ATOM 468 O ILE A 27 15.528 -2.512 15.310 1.00 0.00 O ATOM 469 CB ILE A 27 13.795 -3.830 12.744 1.00 0.00 C ATOM 470 CG1 ILE A 27 12.574 -4.640 12.260 1.00 0.00 C ATOM 471 CG2 ILE A 27 15.024 -4.755 12.853 1.00 0.00 C ATOM 472 CD1 ILE A 27 12.752 -5.266 10.873 1.00 0.00 C ATOM 0 H ILE A 27 11.843 -2.297 13.207 1.00 0.00 H new ATOM 0 HA ILE A 27 13.479 -3.923 14.874 1.00 0.00 H new ATOM 0 HB ILE A 27 13.981 -3.045 12.011 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.367 -5.431 12.981 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.701 -3.987 12.244 1.00 0.00 H new ATOM 0 HG21 ILE A 27 15.205 -5.234 11.891 1.00 0.00 H new ATOM 0 HG22 ILE A 27 15.898 -4.168 13.136 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.839 -5.518 13.609 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.851 -5.818 10.605 1.00 0.00 H new ATOM 0 HD12 ILE A 27 12.928 -4.480 10.139 1.00 0.00 H new ATOM 0 HD13 ILE A 27 13.604 -5.946 10.887 1.00 0.00 H new ATOM 484 N LYS A 28 14.770 -1.054 13.754 1.00 0.00 N ATOM 485 CA LYS A 28 15.821 -0.025 13.900 1.00 0.00 C ATOM 486 C LYS A 28 15.634 0.909 15.114 1.00 0.00 C ATOM 487 O LYS A 28 16.529 1.755 15.349 1.00 0.00 O ATOM 488 CB LYS A 28 15.971 0.753 12.576 1.00 0.00 C ATOM 489 CG LYS A 28 16.510 -0.144 11.442 1.00 0.00 C ATOM 490 CD LYS A 28 17.428 0.608 10.464 1.00 0.00 C ATOM 491 CE LYS A 28 16.686 1.639 9.599 1.00 0.00 C ATOM 492 NZ LYS A 28 16.657 1.243 8.166 1.00 0.00 N ATOM 493 OXT LYS A 28 14.636 0.783 15.859 1.00 0.00 O ATOM 0 H LYS A 28 14.076 -0.807 13.049 1.00 0.00 H new ATOM 0 HA LYS A 28 16.752 -0.549 14.116 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.005 1.165 12.285 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.646 1.596 12.724 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.059 -0.979 11.877 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.670 -0.567 10.891 1.00 0.00 H new ATOM 0 HD2 LYS A 28 18.210 1.115 11.029 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.921 -0.114 9.813 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.666 1.753 9.965 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.170 2.611 9.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.148 1.964 7.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.630 1.159 7.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.173 0.328 8.068 1.00 0.00 H new