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= -0.0201 X(o=-0.02,f=0) USER MOD Single : A 19 ASN : amide:sc=-0.00126 X(o=-0.0013,f=-0.13) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0338 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 -1.065 0.365 2.230 1.00 0.00 N ATOM 259 CA ASN A 16 -0.459 -0.897 2.672 1.00 0.00 C ATOM 260 C ASN A 16 1.067 -0.788 2.848 1.00 0.00 C ATOM 261 O ASN A 16 1.595 -1.225 3.874 1.00 0.00 O ATOM 262 CB ASN A 16 -0.826 -2.035 1.698 1.00 0.00 C ATOM 263 CG ASN A 16 -2.312 -2.359 1.633 1.00 0.00 C ATOM 264 OD1 ASN A 16 -2.903 -2.460 0.567 1.00 0.00 O ATOM 265 ND2 ASN A 16 -2.965 -2.580 2.754 1.00 0.00 N ATOM 0 HA ASN A 16 -0.868 -1.128 3.656 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.482 -1.766 0.699 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.284 -2.934 1.990 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.953 -2.832 2.727 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.483 -2.499 3.649 1.00 0.00 H new ATOM 272 N TRP A 17 1.781 -0.186 1.888 1.00 0.00 N ATOM 273 CA TRP A 17 3.234 0.025 1.966 1.00 0.00 C ATOM 274 C TRP A 17 3.650 0.833 3.205 1.00 0.00 C ATOM 275 O TRP A 17 4.615 0.461 3.870 1.00 0.00 O ATOM 276 CB TRP A 17 3.748 0.694 0.684 1.00 0.00 C ATOM 277 CG TRP A 17 5.219 1.006 0.680 1.00 0.00 C ATOM 278 CD1 TRP A 17 6.216 0.093 0.761 1.00 0.00 C ATOM 279 CD2 TRP A 17 5.879 2.311 0.639 1.00 0.00 C ATOM 280 NE1 TRP A 17 7.439 0.737 0.747 1.00 0.00 N ATOM 281 CE2 TRP A 17 7.291 2.104 0.681 1.00 0.00 C ATOM 282 CE3 TRP A 17 5.431 3.651 0.577 1.00 0.00 C ATOM 283 CZ2 TRP A 17 8.211 3.163 0.654 1.00 0.00 C ATOM 284 CZ3 TRP A 17 6.347 4.723 0.548 1.00 0.00 C ATOM 285 CH2 TRP A 17 7.732 4.483 0.586 1.00 0.00 C ATOM 0 H TRP A 17 1.364 0.171 1.028 1.00 0.00 H new ATOM 0 HA TRP A 17 3.694 -0.958 2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 17 3.527 0.043 -0.162 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.194 1.620 0.527 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.077 -0.976 0.827 1.00 0.00 H new ATOM 0 HE1 TRP A 17 8.339 0.259 0.781 1.00 0.00 H new ATOM 0 HE3 TRP A 17 4.371 3.857 0.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 9.273 2.967 0.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 5.981 5.738 0.496 1.00 0.00 H new ATOM 0 HH2 TRP A 17 8.426 5.310 0.563 1.00 0.00 H new ATOM 296 N PHE A 18 2.892 1.875 3.569 1.00 0.00 N ATOM 297 CA PHE A 18 3.166 2.740 4.726 1.00 0.00 C ATOM 298 C PHE A 18 3.349 1.967 6.049 1.00 0.00 C ATOM 299 O PHE A 18 4.188 2.329 6.881 1.00 0.00 O ATOM 300 CB PHE A 18 2.045 3.783 4.845 1.00 0.00 C ATOM 301 CG PHE A 18 2.456 5.042 5.581 1.00 0.00 C ATOM 302 CD1 PHE A 18 3.118 6.068 4.877 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.182 5.200 6.952 1.00 0.00 C ATOM 304 CE1 PHE A 18 3.501 7.247 5.540 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.565 6.381 7.616 1.00 0.00 C ATOM 306 CZ PHE A 18 3.224 7.404 6.910 1.00 0.00 C ATOM 0 H PHE A 18 2.053 2.147 3.057 1.00 0.00 H new ATOM 0 HA PHE A 18 4.122 3.232 4.549 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.705 4.053 3.845 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.196 3.333 5.360 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.332 5.948 3.825 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.678 4.415 7.495 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.008 8.032 4.998 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.353 6.502 8.668 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.517 8.310 7.420 1.00 0.00 H new ATOM 316 N ASN A 19 2.601 0.870 6.229 1.00 0.00 N ATOM 317 CA ASN A 19 2.729 -0.034 7.377 1.00 0.00 C ATOM 318 C ASN A 19 4.106 -0.721 7.403 1.00 0.00 C ATOM 319 O ASN A 19 4.763 -0.762 8.444 1.00 0.00 O ATOM 320 CB ASN A 19 1.599 -1.083 7.351 1.00 0.00 C ATOM 321 CG ASN A 19 0.197 -0.492 7.355 1.00 0.00 C ATOM 322 OD1 ASN A 19 -0.087 0.526 7.971 1.00 0.00 O ATOM 323 ND2 ASN A 19 -0.735 -1.133 6.686 1.00 0.00 N ATOM 0 H ASN A 19 1.878 0.582 5.569 1.00 0.00 H new ATOM 0 HA ASN A 19 2.642 0.559 8.287 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.716 -1.705 6.463 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.707 -1.738 8.215 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.692 -0.781 6.681 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.501 -1.982 6.172 1.00 0.00 H new ATOM 330 N ILE A 20 4.567 -1.228 6.253 1.00 0.00 N ATOM 331 CA ILE A 20 5.894 -1.841 6.078 1.00 0.00 C ATOM 332 C ILE A 20 7.015 -0.824 6.327 1.00 0.00 C ATOM 333 O ILE A 20 7.987 -1.157 7.006 1.00 0.00 O ATOM 334 CB ILE A 20 6.032 -2.504 4.688 1.00 0.00 C ATOM 335 CG1 ILE A 20 4.899 -3.515 4.394 1.00 0.00 C ATOM 336 CG2 ILE A 20 7.403 -3.187 4.531 1.00 0.00 C ATOM 337 CD1 ILE A 20 4.743 -4.657 5.411 1.00 0.00 C ATOM 0 H ILE A 20 4.015 -1.224 5.395 1.00 0.00 H new ATOM 0 HA ILE A 20 5.992 -2.628 6.825 1.00 0.00 H new ATOM 0 HB ILE A 20 5.949 -1.699 3.957 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.956 -2.970 4.340 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.072 -3.951 3.410 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.471 -3.644 3.544 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.194 -2.445 4.642 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.516 -3.956 5.295 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.921 -5.305 5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.665 -5.236 5.452 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.532 -4.241 6.396 1.00 0.00 H new ATOM 349 N THR A 21 6.876 0.424 5.861 1.00 0.00 N ATOM 350 CA THR A 21 7.854 1.501 6.118 1.00 0.00 C ATOM 351 C THR A 21 8.065 1.732 7.619 1.00 0.00 C ATOM 352 O THR A 21 9.192 1.948 8.061 1.00 0.00 O ATOM 353 CB THR A 21 7.467 2.839 5.454 1.00 0.00 C ATOM 354 OG1 THR A 21 6.646 2.667 4.322 1.00 0.00 O ATOM 355 CG2 THR A 21 8.710 3.573 4.954 1.00 0.00 C ATOM 0 H THR A 21 6.082 0.721 5.293 1.00 0.00 H new ATOM 0 HA THR A 21 8.784 1.154 5.668 1.00 0.00 H new ATOM 0 HB THR A 21 6.937 3.399 6.225 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.428 3.543 3.940 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.415 4.514 4.489 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.375 3.776 5.793 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.228 2.954 4.222 1.00 0.00 H new ATOM 363 N ASN A 22 6.991 1.662 8.418 1.00 0.00 N ATOM 364 CA ASN A 22 7.053 1.759 9.882 1.00 0.00 C ATOM 365 C ASN A 22 7.627 0.474 10.512 1.00 0.00 C ATOM 366 O ASN A 22 8.483 0.557 11.393 1.00 0.00 O ATOM 367 CB ASN A 22 5.658 2.097 10.446 1.00 0.00 C ATOM 368 CG ASN A 22 5.437 3.597 10.579 1.00 0.00 C ATOM 369 OD1 ASN A 22 5.216 4.121 11.662 1.00 0.00 O ATOM 370 ND2 ASN A 22 5.503 4.342 9.499 1.00 0.00 N ATOM 0 H ASN A 22 6.044 1.535 8.061 1.00 0.00 H new ATOM 0 HA ASN A 22 7.735 2.567 10.146 1.00 0.00 H new ATOM 0 HB2 ASN A 22 4.893 1.676 9.794 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.539 1.626 11.422 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.370 5.351 9.567 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.687 3.911 8.593 1.00 0.00 H new ATOM 377 N TRP A 23 7.208 -0.713 10.054 1.00 0.00 N ATOM 378 CA TRP A 23 7.716 -2.002 10.551 1.00 0.00 C ATOM 379 C TRP A 23 9.222 -2.197 10.314 1.00 0.00 C ATOM 380 O TRP A 23 9.890 -2.834 11.128 1.00 0.00 O ATOM 381 CB TRP A 23 6.923 -3.160 9.931 1.00 0.00 C ATOM 382 CG TRP A 23 7.160 -4.515 10.543 1.00 0.00 C ATOM 383 CD1 TRP A 23 7.185 -4.784 11.870 1.00 0.00 C ATOM 384 CD2 TRP A 23 7.394 -5.797 9.876 1.00 0.00 C ATOM 385 NE1 TRP A 23 7.395 -6.134 12.070 1.00 0.00 N ATOM 386 CE2 TRP A 23 7.511 -6.810 10.876 1.00 0.00 C ATOM 387 CE3 TRP A 23 7.514 -6.214 8.530 1.00 0.00 C ATOM 388 CZ2 TRP A 23 7.709 -8.164 10.563 1.00 0.00 C ATOM 389 CZ3 TRP A 23 7.732 -7.568 8.204 1.00 0.00 C ATOM 390 CH2 TRP A 23 7.826 -8.543 9.215 1.00 0.00 C ATOM 0 H TRP A 23 6.503 -0.808 9.324 1.00 0.00 H new ATOM 0 HA TRP A 23 7.574 -1.995 11.632 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.860 -2.929 10.005 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.164 -3.214 8.869 1.00 0.00 H new ATOM 0 HD1 TRP A 23 7.059 -4.052 12.654 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.457 -6.575 12.988 1.00 0.00 H new ATOM 0 HE3 TRP A 23 7.437 -5.483 7.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.771 -8.904 11.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 7.828 -7.860 7.169 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.987 -9.579 8.955 1.00 0.00 H new ATOM 401 N LEU A 24 9.782 -1.590 9.260 1.00 0.00 N ATOM 402 CA LEU A 24 11.216 -1.609 8.942 1.00 0.00 C ATOM 403 C LEU A 24 12.091 -1.230 10.152 1.00 0.00 C ATOM 404 O LEU A 24 13.090 -1.896 10.421 1.00 0.00 O ATOM 405 CB LEU A 24 11.499 -0.673 7.743 1.00 0.00 C ATOM 406 CG LEU A 24 12.434 -1.310 6.693 1.00 0.00 C ATOM 407 CD1 LEU A 24 11.625 -1.810 5.493 1.00 0.00 C ATOM 408 CD2 LEU A 24 13.478 -0.314 6.188 1.00 0.00 C ATOM 0 H LEU A 24 9.234 -1.056 8.585 1.00 0.00 H new ATOM 0 HA LEU A 24 11.483 -2.631 8.673 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.556 -0.405 7.267 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.947 0.252 8.108 1.00 0.00 H new ATOM 0 HG LEU A 24 12.942 -2.141 7.182 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.298 -2.257 4.761 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.904 -2.557 5.826 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.096 -0.973 5.037 1.00 0.00 H new ATOM 0 HD21 LEU A 24 14.117 -0.799 5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 24 12.976 0.538 5.729 1.00 0.00 H new ATOM 0 HD23 LEU A 24 14.086 0.031 7.024 1.00 0.00 H new ATOM 420 N TRP A 25 11.680 -0.204 10.908 1.00 0.00 N ATOM 421 CA TRP A 25 12.326 0.268 12.141 1.00 0.00 C ATOM 422 C TRP A 25 12.371 -0.789 13.257 1.00 0.00 C ATOM 423 O TRP A 25 13.300 -0.789 14.062 1.00 0.00 O ATOM 424 CB TRP A 25 11.611 1.521 12.659 1.00 0.00 C ATOM 425 CG TRP A 25 11.709 2.731 11.781 1.00 0.00 C ATOM 426 CD1 TRP A 25 10.878 3.031 10.758 1.00 0.00 C ATOM 427 CD2 TRP A 25 12.682 3.819 11.841 1.00 0.00 C ATOM 428 NE1 TRP A 25 11.265 4.226 10.181 1.00 0.00 N ATOM 429 CE2 TRP A 25 12.368 4.759 10.813 1.00 0.00 C ATOM 430 CE3 TRP A 25 13.795 4.112 12.662 1.00 0.00 C ATOM 431 CZ2 TRP A 25 13.112 5.930 10.613 1.00 0.00 C ATOM 432 CZ3 TRP A 25 14.550 5.285 12.469 1.00 0.00 C ATOM 433 CH2 TRP A 25 14.212 6.194 11.451 1.00 0.00 C ATOM 0 H TRP A 25 10.854 0.343 10.668 1.00 0.00 H new ATOM 0 HA TRP A 25 13.359 0.493 11.876 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.557 1.283 12.803 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.018 1.771 13.639 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.040 2.429 10.440 1.00 0.00 H new ATOM 0 HE1 TRP A 25 10.793 4.659 9.387 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.070 3.426 13.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.845 6.620 9.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 15.396 5.488 13.109 1.00 0.00 H new ATOM 0 HH2 TRP A 25 14.795 7.093 11.312 1.00 0.00 H new ATOM 444 N TYR A 26 11.369 -1.671 13.330 1.00 0.00 N ATOM 445 CA TYR A 26 11.322 -2.792 14.270 1.00 0.00 C ATOM 446 C TYR A 26 12.307 -3.919 13.895 1.00 0.00 C ATOM 447 O TYR A 26 12.872 -4.572 14.777 1.00 0.00 O ATOM 448 CB TYR A 26 9.884 -3.326 14.357 1.00 0.00 C ATOM 449 CG TYR A 26 9.521 -3.770 15.758 1.00 0.00 C ATOM 450 CD1 TYR A 26 9.815 -5.074 16.195 1.00 0.00 C ATOM 451 CD2 TYR A 26 8.946 -2.839 16.644 1.00 0.00 C ATOM 452 CE1 TYR A 26 9.537 -5.449 17.525 1.00 0.00 C ATOM 453 CE2 TYR A 26 8.662 -3.210 17.973 1.00 0.00 C ATOM 454 CZ TYR A 26 8.964 -4.517 18.419 1.00 0.00 C ATOM 455 OH TYR A 26 8.718 -4.882 19.708 1.00 0.00 O ATOM 0 H TYR A 26 10.551 -1.623 12.723 1.00 0.00 H new ATOM 0 HA TYR A 26 11.635 -2.424 15.247 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.190 -2.550 14.033 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.768 -4.165 13.671 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.253 -5.787 15.512 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.722 -1.839 16.304 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.762 -6.450 17.861 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.214 -2.497 18.650 1.00 0.00 H new ATOM 0 HH TYR A 26 8.324 -4.127 20.192 1.00 0.00 H new ATOM 465 N ILE A 27 12.516 -4.151 12.590 1.00 0.00 N ATOM 466 CA ILE A 27 13.440 -5.168 12.061 1.00 0.00 C ATOM 467 C ILE A 27 14.912 -4.738 12.206 1.00 0.00 C ATOM 468 O ILE A 27 15.733 -5.508 12.718 1.00 0.00 O ATOM 469 CB ILE A 27 13.104 -5.485 10.580 1.00 0.00 C ATOM 470 CG1 ILE A 27 11.637 -5.914 10.362 1.00 0.00 C ATOM 471 CG2 ILE A 27 14.059 -6.553 10.005 1.00 0.00 C ATOM 472 CD1 ILE A 27 11.170 -7.087 11.232 1.00 0.00 C ATOM 0 H ILE A 27 12.038 -3.626 11.857 1.00 0.00 H new ATOM 0 HA ILE A 27 13.308 -6.073 12.654 1.00 0.00 H new ATOM 0 HB ILE A 27 13.245 -4.548 10.040 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.991 -5.058 10.556 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.504 -6.183 9.314 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.798 -6.753 8.966 1.00 0.00 H new ATOM 0 HG22 ILE A 27 15.085 -6.190 10.058 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.969 -7.471 10.585 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.128 -7.314 11.007 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.786 -7.962 11.024 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.264 -6.819 12.284 1.00 0.00 H new ATOM 484 N LYS A 28 15.248 -3.526 11.744 1.00 0.00 N ATOM 485 CA LYS A 28 16.597 -2.921 11.803 1.00 0.00 C ATOM 486 C LYS A 28 17.062 -2.507 13.215 1.00 0.00 C ATOM 487 O LYS A 28 16.230 -2.386 14.143 1.00 0.00 O ATOM 488 CB LYS A 28 16.703 -1.804 10.749 1.00 0.00 C ATOM 489 CG LYS A 28 15.878 -0.548 11.073 1.00 0.00 C ATOM 490 CD LYS A 28 16.708 0.558 11.729 1.00 0.00 C ATOM 491 CE LYS A 28 17.584 1.283 10.696 1.00 0.00 C ATOM 492 NZ LYS A 28 18.174 2.529 11.252 1.00 0.00 N ATOM 493 OXT LYS A 28 18.289 -2.328 13.392 1.00 0.00 O ATOM 0 H LYS A 28 14.565 -2.912 11.301 1.00 0.00 H new ATOM 0 HA LYS A 28 17.317 -3.699 11.550 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.750 -1.519 10.642 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.380 -2.198 9.785 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.433 -0.165 10.155 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.057 -0.820 11.736 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.045 1.274 12.214 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.339 0.129 12.508 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.382 0.618 10.366 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.986 1.524 9.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.758 2.990 10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.412 3.174 11.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.765 2.296 12.075 1.00 0.00 H new