USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot -5:sc= -0.583! USER MOD Single : A 27 ASN : amide:sc= -0.22 X(o=-0.22,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -7.833 -8.449 1.092 1.00 0.00 N ATOM 362 CA ASP A 21 -6.679 -8.375 1.972 1.00 0.00 C ATOM 363 C ASP A 21 -7.153 -8.355 3.426 1.00 0.00 C ATOM 364 O ASP A 21 -7.560 -7.312 3.936 1.00 0.00 O ATOM 365 CB ASP A 21 -5.873 -7.099 1.719 1.00 0.00 C ATOM 366 CG ASP A 21 -5.032 -7.108 0.441 1.00 0.00 C ATOM 367 OD1 ASP A 21 -4.107 -7.945 0.378 1.00 0.00 O ATOM 368 OD2 ASP A 21 -5.333 -6.277 -0.442 1.00 0.00 O ATOM 0 HA ASP A 21 -6.049 -9.243 1.776 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.561 -6.255 1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.213 -6.930 2.569 1.00 0.00 H new ATOM 373 N LYS A 22 -7.086 -9.520 4.053 1.00 0.00 N ATOM 374 CA LYS A 22 -7.502 -9.648 5.439 1.00 0.00 C ATOM 375 C LYS A 22 -9.019 -9.465 5.530 1.00 0.00 C ATOM 376 O LYS A 22 -9.571 -9.369 6.626 1.00 0.00 O ATOM 377 CB LYS A 22 -6.711 -8.686 6.329 1.00 0.00 C ATOM 378 CG LYS A 22 -6.577 -9.239 7.750 1.00 0.00 C ATOM 379 CD LYS A 22 -6.114 -8.150 8.720 1.00 0.00 C ATOM 380 CE LYS A 22 -4.617 -8.271 9.006 1.00 0.00 C ATOM 381 NZ LYS A 22 -4.052 -6.954 9.378 1.00 0.00 N ATOM 0 H LYS A 22 -6.750 -10.384 3.627 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.277 -10.647 5.813 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.721 -8.522 5.904 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.210 -7.717 6.357 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.535 -9.641 8.079 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.865 -10.064 7.757 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.329 -7.168 8.299 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.673 -8.227 9.652 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.451 -8.985 9.813 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.103 -8.659 8.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.035 -7.054 9.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.193 -6.282 8.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.531 -6.599 10.230 1.00 0.00 H new ATOM 395 N TRP A 23 -9.648 -9.421 4.366 1.00 0.00 N ATOM 396 CA TRP A 23 -11.090 -9.250 4.300 1.00 0.00 C ATOM 397 C TRP A 23 -11.739 -10.417 5.047 1.00 0.00 C ATOM 398 O TRP A 23 -11.044 -11.262 5.608 1.00 0.00 O ATOM 399 CB TRP A 23 -11.562 -9.132 2.850 1.00 0.00 C ATOM 400 CG TRP A 23 -12.484 -10.269 2.401 1.00 0.00 C ATOM 401 CD1 TRP A 23 -12.185 -11.568 2.267 1.00 0.00 C ATOM 402 CD2 TRP A 23 -13.873 -10.153 2.029 1.00 0.00 C ATOM 403 NE1 TRP A 23 -13.277 -12.296 1.839 1.00 0.00 N ATOM 404 CE2 TRP A 23 -14.336 -11.407 1.690 1.00 0.00 C ATOM 405 CE3 TRP A 23 -14.711 -9.025 1.983 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -15.651 -11.655 1.279 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -16.023 -9.288 1.570 1.00 0.00 C ATOM 408 CH2 TRP A 23 -16.504 -10.546 1.223 1.00 0.00 C ATOM 0 H TRP A 23 -9.186 -9.501 3.460 1.00 0.00 H new ATOM 0 HA TRP A 23 -11.391 -8.319 4.780 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -12.084 -8.183 2.725 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.690 -9.105 2.196 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -11.212 -11.992 2.468 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -13.302 -13.301 1.664 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -14.370 -8.034 2.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -15.989 -12.647 1.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -16.709 -8.456 1.517 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -17.531 -10.667 0.912 1.00 0.00 H new ATOM 419 N CYS A 24 -13.063 -10.426 5.029 1.00 0.00 N ATOM 420 CA CYS A 24 -13.813 -11.475 5.699 1.00 0.00 C ATOM 421 C CYS A 24 -13.830 -11.173 7.199 1.00 0.00 C ATOM 422 O CYS A 24 -12.779 -11.122 7.836 1.00 0.00 O ATOM 423 CB CYS A 24 -13.237 -12.860 5.401 1.00 0.00 C ATOM 424 SG CYS A 24 -12.182 -13.553 6.726 1.00 0.00 S ATOM 0 H CYS A 24 -13.636 -9.724 4.561 1.00 0.00 H new ATOM 0 HA CYS A 24 -14.836 -11.491 5.323 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.061 -13.548 5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -12.653 -12.805 4.482 1.00 0.00 H new ATOM 0 HG CYS A 24 -12.029 -12.669 7.666 1.00 0.00 H new ATOM 429 N ARG A 25 -15.033 -10.980 7.718 1.00 0.00 N ATOM 430 CA ARG A 25 -15.199 -10.684 9.131 1.00 0.00 C ATOM 431 C ARG A 25 -15.942 -11.826 9.829 1.00 0.00 C ATOM 432 O ARG A 25 -15.923 -11.927 11.054 1.00 0.00 O ATOM 433 CB ARG A 25 -15.974 -9.381 9.334 1.00 0.00 C ATOM 434 CG ARG A 25 -15.425 -8.596 10.527 1.00 0.00 C ATOM 435 CD ARG A 25 -16.442 -7.565 11.020 1.00 0.00 C ATOM 436 NE ARG A 25 -17.147 -8.081 12.215 1.00 0.00 N ATOM 437 CZ ARG A 25 -18.336 -7.631 12.639 1.00 0.00 C ATOM 438 NH1 ARG A 25 -18.961 -6.655 11.967 1.00 0.00 N ATOM 439 NH2 ARG A 25 -18.900 -8.159 13.733 1.00 0.00 N ATOM 0 H ARG A 25 -15.902 -11.023 7.186 1.00 0.00 H new ATOM 0 HA ARG A 25 -14.205 -10.573 9.565 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -15.910 -8.771 8.433 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -17.029 -9.603 9.495 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -15.177 -9.283 11.336 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -14.501 -8.093 10.242 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -15.937 -6.630 11.261 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -17.161 -7.344 10.231 1.00 0.00 H new ATOM 0 HE ARG A 25 -16.700 -8.826 12.749 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -18.532 -6.255 11.133 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -19.866 -6.312 12.290 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -18.425 -8.903 14.243 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -19.805 -7.817 14.056 1.00 0.00 H new ATOM 453 N LEU A 26 -16.580 -12.656 9.017 1.00 0.00 N ATOM 454 CA LEU A 26 -17.328 -13.787 9.541 1.00 0.00 C ATOM 455 C LEU A 26 -17.051 -15.019 8.678 1.00 0.00 C ATOM 456 O LEU A 26 -16.186 -14.989 7.804 1.00 0.00 O ATOM 457 CB LEU A 26 -18.814 -13.438 9.657 1.00 0.00 C ATOM 458 CG LEU A 26 -19.348 -12.431 8.637 1.00 0.00 C ATOM 459 CD1 LEU A 26 -20.517 -13.020 7.846 1.00 0.00 C ATOM 460 CD2 LEU A 26 -19.721 -11.110 9.313 1.00 0.00 C ATOM 0 H LEU A 26 -16.595 -12.568 8.001 1.00 0.00 H new ATOM 0 HA LEU A 26 -17.000 -14.026 10.553 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -19.391 -14.358 9.566 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -18.997 -13.044 10.657 1.00 0.00 H new ATOM 0 HG LEU A 26 -18.553 -12.214 7.924 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -20.878 -12.284 7.128 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -20.184 -13.912 7.315 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -21.323 -13.285 8.531 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -20.098 -10.412 8.565 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -20.492 -11.290 10.062 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -18.840 -10.686 9.794 1.00 0.00 H new ATOM 472 N ASN A 27 -17.802 -16.075 8.954 1.00 0.00 N ATOM 473 CA ASN A 27 -17.648 -17.317 8.214 1.00 0.00 C ATOM 474 C ASN A 27 -18.069 -17.094 6.760 1.00 0.00 C ATOM 475 O ASN A 27 -19.217 -16.746 6.488 1.00 0.00 O ATOM 476 CB ASN A 27 -18.534 -18.419 8.799 1.00 0.00 C ATOM 477 CG ASN A 27 -18.575 -18.339 10.326 1.00 0.00 C ATOM 478 OD1 ASN A 27 -19.562 -17.947 10.927 1.00 0.00 O ATOM 479 ND2 ASN A 27 -17.450 -18.729 10.918 1.00 0.00 N ATOM 0 H ASN A 27 -18.519 -16.097 9.679 1.00 0.00 H new ATOM 0 HA ASN A 27 -16.603 -17.621 8.278 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -19.544 -18.328 8.400 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -18.157 -19.395 8.493 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -17.376 -18.711 11.935 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -16.661 -19.046 10.355 1.00 0.00 H new ATOM 486 N LEU A 28 -17.115 -17.304 5.863 1.00 0.00 N ATOM 487 CA LEU A 28 -17.372 -17.130 4.444 1.00 0.00 C ATOM 488 C LEU A 28 -18.155 -18.335 3.920 1.00 0.00 C ATOM 489 O LEU A 28 -18.810 -19.036 4.690 1.00 0.00 O ATOM 490 CB LEU A 28 -16.066 -16.870 3.691 1.00 0.00 C ATOM 491 CG LEU A 28 -16.120 -15.794 2.606 1.00 0.00 C ATOM 492 CD1 LEU A 28 -16.137 -14.395 3.221 1.00 0.00 C ATOM 493 CD2 LEU A 28 -14.975 -15.966 1.605 1.00 0.00 C ATOM 0 H LEU A 28 -16.164 -17.593 6.092 1.00 0.00 H new ATOM 0 HA LEU A 28 -17.991 -16.249 4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -15.302 -16.589 4.416 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -15.742 -17.804 3.232 1.00 0.00 H new ATOM 0 HG LEU A 28 -17.052 -15.914 2.053 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -16.176 -13.649 2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -17.013 -14.289 3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -15.235 -14.247 3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -15.037 -15.188 0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -14.021 -15.888 2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -15.050 -16.944 1.130 1.00 0.00 H new ATOM 505 N GLY A 29 -18.060 -18.542 2.615 1.00 0.00 N ATOM 506 CA GLY A 29 -18.751 -19.650 1.979 1.00 0.00 C ATOM 507 C GLY A 29 -17.919 -20.229 0.832 1.00 0.00 C ATOM 508 O GLY A 29 -17.028 -21.064 0.993 1.00 0.00 O ATOM 0 H GLY A 29 -17.514 -17.960 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -18.953 -20.428 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -19.715 -19.312 1.599 1.00 0.00 H new ATOM 512 N PRO A 30 -18.232 -19.757 -0.391 1.00 0.00 N ATOM 513 CA PRO A 30 -17.636 -20.325 -1.629 1.00 0.00 C ATOM 514 C PRO A 30 -16.117 -20.710 -1.594 1.00 0.00 C ATOM 515 O PRO A 30 -15.387 -19.897 -2.160 1.00 0.00 O ATOM 516 CB PRO A 30 -18.006 -19.232 -2.656 1.00 0.00 C ATOM 517 CG PRO A 30 -18.142 -17.930 -1.853 1.00 0.00 C ATOM 518 CD PRO A 30 -18.716 -18.370 -0.506 1.00 0.00 C ATOM 0 HA PRO A 30 -18.023 -21.319 -1.853 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -17.237 -19.140 -3.423 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -18.938 -19.475 -3.167 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -17.178 -17.436 -1.731 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -18.802 -17.222 -2.354 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -18.356 -17.746 0.312 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -19.805 -18.318 -0.492 1.00 0.00 H new ATOM 526 N ALA A 31 -15.693 -21.818 -1.006 1.00 0.00 N ATOM 527 CA ALA A 31 -14.281 -22.163 -0.989 1.00 0.00 C ATOM 528 C ALA A 31 -13.662 -21.691 0.328 1.00 0.00 C ATOM 529 O ALA A 31 -12.469 -21.393 0.386 1.00 0.00 O ATOM 530 CB ALA A 31 -13.592 -21.551 -2.210 1.00 0.00 C ATOM 0 H ALA A 31 -16.302 -22.489 -0.538 1.00 0.00 H new ATOM 0 HA ALA A 31 -14.148 -23.243 -1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -12.533 -21.809 -2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -14.050 -21.940 -3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.701 -20.467 -2.184 1.00 0.00 H new ATOM 536 N TRP A 32 -14.499 -21.639 1.353 1.00 0.00 N ATOM 537 CA TRP A 32 -14.047 -21.208 2.666 1.00 0.00 C ATOM 538 C TRP A 32 -14.709 -22.108 3.712 1.00 0.00 C ATOM 539 O TRP A 32 -15.078 -23.243 3.415 1.00 0.00 O ATOM 540 CB TRP A 32 -14.339 -19.722 2.886 1.00 0.00 C ATOM 541 CG TRP A 32 -13.118 -18.905 3.310 1.00 0.00 C ATOM 542 CD1 TRP A 32 -12.488 -18.917 4.494 1.00 0.00 C ATOM 543 CD2 TRP A 32 -12.399 -17.948 2.502 1.00 0.00 C ATOM 544 NE1 TRP A 32 -11.420 -18.042 4.507 1.00 0.00 N ATOM 545 CE2 TRP A 32 -11.365 -17.434 3.258 1.00 0.00 C ATOM 546 CE3 TRP A 32 -12.616 -17.532 1.177 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -10.466 -16.476 2.775 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -11.710 -16.573 0.710 1.00 0.00 C ATOM 549 CH2 TRP A 32 -10.663 -16.046 1.457 1.00 0.00 C ATOM 0 H TRP A 32 -15.487 -21.888 1.302 1.00 0.00 H new ATOM 0 HA TRP A 32 -12.965 -21.308 2.754 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -14.743 -19.301 1.965 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -15.112 -19.623 3.648 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -12.779 -19.533 5.332 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -10.788 -17.873 5.289 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -13.418 -17.921 0.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -9.664 -16.089 3.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -11.833 -16.217 -0.302 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.004 -15.308 1.023 1.00 0.00 H new