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 46:sc= 0.907 USER MOD Single : A 27 ASN : amide:sc= 0.569 K(o=0.57,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -13.723 -4.455 1.432 1.00 0.00 N ATOM 362 CA ASP A 21 -13.898 -4.153 2.842 1.00 0.00 C ATOM 363 C ASP A 21 -14.826 -2.946 2.989 1.00 0.00 C ATOM 364 O ASP A 21 -14.494 -1.846 2.549 1.00 0.00 O ATOM 365 CB ASP A 21 -12.561 -3.806 3.501 1.00 0.00 C ATOM 366 CG ASP A 21 -12.152 -4.723 4.656 1.00 0.00 C ATOM 367 OD1 ASP A 21 -11.648 -5.826 4.353 1.00 0.00 O ATOM 368 OD2 ASP A 21 -12.352 -4.299 5.814 1.00 0.00 O ATOM 0 HA ASP A 21 -14.320 -5.034 3.326 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.780 -3.834 2.741 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -12.610 -2.782 3.870 1.00 0.00 H new ATOM 373 N LYS A 22 -15.970 -3.192 3.611 1.00 0.00 N ATOM 374 CA LYS A 22 -16.948 -2.139 3.822 1.00 0.00 C ATOM 375 C LYS A 22 -16.990 -1.233 2.589 1.00 0.00 C ATOM 376 O LYS A 22 -17.261 -0.038 2.701 1.00 0.00 O ATOM 377 CB LYS A 22 -16.657 -1.391 5.125 1.00 0.00 C ATOM 378 CG LYS A 22 -15.632 -0.277 4.901 1.00 0.00 C ATOM 379 CD LYS A 22 -16.249 1.097 5.165 1.00 0.00 C ATOM 380 CE LYS A 22 -15.164 2.146 5.416 1.00 0.00 C ATOM 381 NZ LYS A 22 -15.612 3.478 4.952 1.00 0.00 N ATOM 0 H LYS A 22 -16.241 -4.105 3.975 1.00 0.00 H new ATOM 0 HA LYS A 22 -17.945 -2.563 3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -17.580 -0.966 5.519 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -16.283 -2.089 5.874 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -14.776 -0.428 5.559 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -15.259 -0.322 3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -16.858 1.396 4.312 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.913 1.042 6.028 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -14.928 2.186 6.479 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -14.249 1.862 4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.863 4.178 5.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -15.815 3.440 3.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -16.473 3.753 5.467 1.00 0.00 H new ATOM 395 N TRP A 23 -16.719 -1.837 1.442 1.00 0.00 N ATOM 396 CA TRP A 23 -16.723 -1.100 0.189 1.00 0.00 C ATOM 397 C TRP A 23 -18.140 -0.573 -0.045 1.00 0.00 C ATOM 398 O TRP A 23 -19.014 -0.732 0.806 1.00 0.00 O ATOM 399 CB TRP A 23 -16.209 -1.970 -0.960 1.00 0.00 C ATOM 400 CG TRP A 23 -17.276 -2.322 -1.997 1.00 0.00 C ATOM 401 CD1 TRP A 23 -18.205 -3.288 -1.931 1.00 0.00 C ATOM 402 CD2 TRP A 23 -17.490 -1.672 -3.268 1.00 0.00 C ATOM 403 NE1 TRP A 23 -18.997 -3.306 -3.061 1.00 0.00 N ATOM 404 CE2 TRP A 23 -18.549 -2.292 -3.900 1.00 0.00 C ATOM 405 CE3 TRP A 23 -16.811 -0.594 -3.863 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -19.023 -1.906 -5.159 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -17.297 -0.220 -5.122 1.00 0.00 C ATOM 408 CH2 TRP A 23 -18.361 -0.835 -5.771 1.00 0.00 C ATOM 0 H TRP A 23 -16.495 -2.828 1.353 1.00 0.00 H new ATOM 0 HA TRP A 23 -16.041 -0.251 0.238 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -15.390 -1.450 -1.458 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.798 -2.892 -0.549 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -18.319 -3.966 -1.098 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -19.769 -3.946 -3.247 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -15.981 -0.094 -3.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -19.854 -2.407 -5.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -16.811 0.604 -5.624 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -18.676 -0.488 -6.744 1.00 0.00 H new ATOM 419 N CYS A 24 -18.323 0.042 -1.205 1.00 0.00 N ATOM 420 CA CYS A 24 -19.619 0.593 -1.562 1.00 0.00 C ATOM 421 C CYS A 24 -20.235 -0.293 -2.647 1.00 0.00 C ATOM 422 O CYS A 24 -20.013 -0.070 -3.837 1.00 0.00 O ATOM 423 CB CYS A 24 -19.511 2.051 -2.010 1.00 0.00 C ATOM 424 SG CYS A 24 -20.867 2.624 -3.097 1.00 0.00 S ATOM 0 H CYS A 24 -17.596 0.171 -1.909 1.00 0.00 H new ATOM 0 HA CYS A 24 -20.268 0.598 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -19.481 2.687 -1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -18.564 2.186 -2.532 1.00 0.00 H new ATOM 0 HG CYS A 24 -22.008 2.239 -2.607 1.00 0.00 H new ATOM 429 N ARG A 25 -20.997 -1.281 -2.199 1.00 0.00 N ATOM 430 CA ARG A 25 -21.645 -2.201 -3.116 1.00 0.00 C ATOM 431 C ARG A 25 -22.944 -1.591 -3.650 1.00 0.00 C ATOM 432 O ARG A 25 -23.384 -1.926 -4.749 1.00 0.00 O ATOM 433 CB ARG A 25 -21.959 -3.533 -2.431 1.00 0.00 C ATOM 434 CG ARG A 25 -22.076 -4.662 -3.456 1.00 0.00 C ATOM 435 CD ARG A 25 -23.454 -5.324 -3.388 1.00 0.00 C ATOM 436 NE ARG A 25 -24.291 -4.865 -4.519 1.00 0.00 N ATOM 437 CZ ARG A 25 -24.129 -5.269 -5.786 1.00 0.00 C ATOM 438 NH1 ARG A 25 -23.158 -6.142 -6.092 1.00 0.00 N ATOM 439 NH2 ARG A 25 -24.936 -4.800 -6.748 1.00 0.00 N ATOM 0 H ARG A 25 -21.179 -1.463 -1.212 1.00 0.00 H new ATOM 0 HA ARG A 25 -20.958 -2.384 -3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -21.175 -3.770 -1.712 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -22.890 -3.447 -1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -21.907 -4.267 -4.458 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -21.301 -5.407 -3.272 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -23.348 -6.408 -3.420 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -23.938 -5.079 -2.443 1.00 0.00 H new ATOM 0 HE ARG A 25 -25.038 -4.199 -4.321 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -22.543 -6.498 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -23.034 -6.450 -7.057 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -25.674 -4.135 -6.516 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -24.812 -5.108 -7.713 1.00 0.00 H new ATOM 453 N LEU A 26 -23.520 -0.709 -2.847 1.00 0.00 N ATOM 454 CA LEU A 26 -24.759 -0.050 -3.225 1.00 0.00 C ATOM 455 C LEU A 26 -24.752 1.382 -2.688 1.00 0.00 C ATOM 456 O LEU A 26 -23.735 1.857 -2.186 1.00 0.00 O ATOM 457 CB LEU A 26 -25.964 -0.874 -2.767 1.00 0.00 C ATOM 458 CG LEU A 26 -25.751 -1.741 -1.526 1.00 0.00 C ATOM 459 CD1 LEU A 26 -25.252 -3.136 -1.910 1.00 0.00 C ATOM 460 CD2 LEU A 26 -24.817 -1.053 -0.529 1.00 0.00 C ATOM 0 H LEU A 26 -23.152 -0.435 -1.936 1.00 0.00 H new ATOM 0 HA LEU A 26 -24.842 0.016 -4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -26.792 -0.192 -2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -26.270 -1.521 -3.589 1.00 0.00 H new ATOM 0 HG LEU A 26 -26.713 -1.868 -1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -25.109 -3.732 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -25.987 -3.621 -2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -24.305 -3.050 -2.442 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -24.683 -1.692 0.344 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -23.850 -0.874 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -25.251 -0.102 -0.220 1.00 0.00 H new ATOM 472 N ASN A 27 -25.901 2.032 -2.813 1.00 0.00 N ATOM 473 CA ASN A 27 -26.041 3.401 -2.347 1.00 0.00 C ATOM 474 C ASN A 27 -25.473 3.514 -0.931 1.00 0.00 C ATOM 475 O ASN A 27 -26.153 3.194 0.042 1.00 0.00 O ATOM 476 CB ASN A 27 -27.512 3.819 -2.300 1.00 0.00 C ATOM 477 CG ASN A 27 -28.408 2.633 -1.936 1.00 0.00 C ATOM 478 OD1 ASN A 27 -28.578 1.693 -2.696 1.00 0.00 O ATOM 479 ND2 ASN A 27 -28.970 2.728 -0.735 1.00 0.00 N ATOM 0 H ASN A 27 -26.743 1.635 -3.230 1.00 0.00 H new ATOM 0 HA ASN A 27 -25.503 4.049 -3.039 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -27.644 4.617 -1.569 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -27.811 4.221 -3.268 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -29.585 1.987 -0.400 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -28.786 3.542 -0.149 1.00 0.00 H new ATOM 486 N LEU A 28 -24.232 3.971 -0.861 1.00 0.00 N ATOM 487 CA LEU A 28 -23.563 4.130 0.419 1.00 0.00 C ATOM 488 C LEU A 28 -24.340 5.135 1.273 1.00 0.00 C ATOM 489 O LEU A 28 -25.492 5.447 0.977 1.00 0.00 O ATOM 490 CB LEU A 28 -22.093 4.502 0.214 1.00 0.00 C ATOM 491 CG LEU A 28 -21.091 3.808 1.138 1.00 0.00 C ATOM 492 CD1 LEU A 28 -21.321 2.296 1.159 1.00 0.00 C ATOM 493 CD2 LEU A 28 -19.653 4.163 0.752 1.00 0.00 C ATOM 0 H LEU A 28 -23.671 4.237 -1.671 1.00 0.00 H new ATOM 0 HA LEU A 28 -23.554 3.186 0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -21.822 4.277 -0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -21.990 5.579 0.343 1.00 0.00 H new ATOM 0 HG LEU A 28 -21.252 4.173 2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -20.595 1.827 1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -22.329 2.086 1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -21.203 1.896 0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -18.960 3.657 1.424 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -19.462 3.844 -0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -19.511 5.241 0.829 1.00 0.00 H new ATOM 505 N GLY A 29 -23.677 5.615 2.315 1.00 0.00 N ATOM 506 CA GLY A 29 -24.289 6.578 3.213 1.00 0.00 C ATOM 507 C GLY A 29 -23.244 7.216 4.130 1.00 0.00 C ATOM 508 O GLY A 29 -22.491 8.124 3.774 1.00 0.00 O ATOM 0 H GLY A 29 -22.721 5.354 2.557 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -24.791 7.353 2.633 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -25.053 6.085 3.814 1.00 0.00 H new ATOM 512 N PRO A 30 -23.196 6.710 5.378 1.00 0.00 N ATOM 513 CA PRO A 30 -22.354 7.316 6.443 1.00 0.00 C ATOM 514 C PRO A 30 -20.825 7.488 6.148 1.00 0.00 C ATOM 515 O PRO A 30 -20.099 6.847 6.907 1.00 0.00 O ATOM 516 CB PRO A 30 -22.686 6.393 7.636 1.00 0.00 C ATOM 517 CG PRO A 30 -23.097 5.047 7.024 1.00 0.00 C ATOM 518 CD PRO A 30 -23.817 5.420 5.727 1.00 0.00 C ATOM 0 HA PRO A 30 -22.583 8.370 6.599 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -21.823 6.277 8.292 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -23.492 6.810 8.240 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -22.228 4.418 6.829 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -23.751 4.489 7.695 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -23.665 4.672 4.949 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -24.893 5.514 5.873 1.00 0.00 H new ATOM 526 N ALA A 31 -20.386 8.262 5.167 1.00 0.00 N ATOM 527 CA ALA A 31 -18.964 8.415 4.912 1.00 0.00 C ATOM 528 C ALA A 31 -18.752 8.832 3.455 1.00 0.00 C ATOM 529 O ALA A 31 -17.714 9.396 3.111 1.00 0.00 O ATOM 530 CB ALA A 31 -18.241 7.111 5.256 1.00 0.00 C ATOM 0 H ALA A 31 -20.991 8.791 4.538 1.00 0.00 H new ATOM 0 HA ALA A 31 -18.544 9.198 5.543 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -17.174 7.225 5.065 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.398 6.875 6.308 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.635 6.303 4.640 1.00 0.00 H new ATOM 536 N TRP A 32 -19.754 8.540 2.638 1.00 0.00 N ATOM 537 CA TRP A 32 -19.691 8.877 1.226 1.00 0.00 C ATOM 538 C TRP A 32 -20.959 9.657 0.870 1.00 0.00 C ATOM 539 O TRP A 32 -21.494 10.392 1.698 1.00 0.00 O ATOM 540 CB TRP A 32 -19.499 7.624 0.370 1.00 0.00 C ATOM 541 CG TRP A 32 -18.543 7.816 -0.809 1.00 0.00 C ATOM 542 CD1 TRP A 32 -18.853 8.057 -2.091 1.00 0.00 C ATOM 543 CD2 TRP A 32 -17.102 7.773 -0.764 1.00 0.00 C ATOM 544 NE1 TRP A 32 -17.721 8.172 -2.870 1.00 0.00 N ATOM 545 CE2 TRP A 32 -16.622 7.994 -2.038 1.00 0.00 C ATOM 546 CE3 TRP A 32 -16.231 7.556 0.319 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -15.258 8.019 -2.350 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -14.871 7.582 -0.010 1.00 0.00 C ATOM 549 CH2 TRP A 32 -14.372 7.803 -1.288 1.00 0.00 C ATOM 0 H TRP A 32 -20.614 8.074 2.927 1.00 0.00 H new ATOM 0 HA TRP A 32 -18.825 9.505 1.018 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -19.123 6.819 1.002 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -20.469 7.304 -0.011 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -19.862 8.149 -2.466 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -17.695 8.354 -3.873 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -16.584 7.383 1.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -14.908 8.195 -3.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -14.159 7.419 0.785 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -13.306 7.808 -1.461 1.00 0.00 H new