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 180:sc= -7.24! USER MOD Single : A 27 ASN : amide:sc= -0.371 K(o=-0.37,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -15.298 -4.098 3.666 1.00 0.00 N ATOM 362 CA ASP A 21 -15.362 -2.874 4.447 1.00 0.00 C ATOM 363 C ASP A 21 -16.754 -2.257 4.306 1.00 0.00 C ATOM 364 O ASP A 21 -17.728 -2.963 4.050 1.00 0.00 O ATOM 365 CB ASP A 21 -14.339 -1.851 3.951 1.00 0.00 C ATOM 366 CG ASP A 21 -13.729 -0.966 5.041 1.00 0.00 C ATOM 367 OD1 ASP A 21 -13.084 -1.541 5.944 1.00 0.00 O ATOM 368 OD2 ASP A 21 -13.923 0.266 4.945 1.00 0.00 O ATOM 0 HA ASP A 21 -15.147 -3.125 5.486 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -13.534 -2.382 3.442 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -14.818 -1.211 3.210 1.00 0.00 H new ATOM 373 N LYS A 22 -16.805 -0.944 4.478 1.00 0.00 N ATOM 374 CA LYS A 22 -18.063 -0.223 4.373 1.00 0.00 C ATOM 375 C LYS A 22 -18.559 -0.281 2.928 1.00 0.00 C ATOM 376 O LYS A 22 -18.794 0.755 2.306 1.00 0.00 O ATOM 377 CB LYS A 22 -17.911 1.200 4.915 1.00 0.00 C ATOM 378 CG LYS A 22 -18.259 1.260 6.404 1.00 0.00 C ATOM 379 CD LYS A 22 -17.719 2.541 7.043 1.00 0.00 C ATOM 380 CE LYS A 22 -16.748 2.220 8.179 1.00 0.00 C ATOM 381 NZ LYS A 22 -17.461 2.182 9.475 1.00 0.00 N ATOM 0 H LYS A 22 -15.996 -0.361 4.689 1.00 0.00 H new ATOM 0 HA LYS A 22 -18.826 -0.695 4.991 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.888 1.543 4.763 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -18.560 1.876 4.359 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -19.341 1.215 6.530 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -17.842 0.391 6.914 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.214 3.143 6.288 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -18.547 3.138 7.425 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -16.267 1.260 7.994 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -15.958 2.971 8.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -16.787 1.963 10.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.900 3.107 9.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -18.198 1.449 9.444 1.00 0.00 H new ATOM 395 N TRP A 23 -18.705 -1.502 2.435 1.00 0.00 N ATOM 396 CA TRP A 23 -19.171 -1.709 1.074 1.00 0.00 C ATOM 397 C TRP A 23 -20.701 -1.717 1.092 1.00 0.00 C ATOM 398 O TRP A 23 -21.313 -1.591 2.153 1.00 0.00 O ATOM 399 CB TRP A 23 -18.574 -2.985 0.478 1.00 0.00 C ATOM 400 CG TRP A 23 -19.599 -4.092 0.223 1.00 0.00 C ATOM 401 CD1 TRP A 23 -20.393 -4.701 1.114 1.00 0.00 C ATOM 402 CD2 TRP A 23 -19.911 -4.699 -1.048 1.00 0.00 C ATOM 403 NE1 TRP A 23 -21.190 -5.653 0.511 1.00 0.00 N ATOM 404 CE2 TRP A 23 -20.888 -5.652 -0.845 1.00 0.00 C ATOM 405 CE3 TRP A 23 -19.385 -4.451 -2.329 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -21.424 -6.433 -1.876 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -19.930 -5.241 -3.348 1.00 0.00 C ATOM 408 CH2 TRP A 23 -20.914 -6.203 -3.160 1.00 0.00 C ATOM 0 H TRP A 23 -18.509 -2.358 2.954 1.00 0.00 H new ATOM 0 HA TRP A 23 -18.835 -0.900 0.425 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -18.080 -2.738 -0.462 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -17.806 -3.364 1.152 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -20.408 -4.476 2.170 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -21.875 -6.248 0.976 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -18.621 -3.710 -2.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -22.189 -7.173 -1.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -19.559 -5.092 -4.351 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -21.284 -6.771 -4.000 1.00 0.00 H new ATOM 419 N CYS A 24 -21.275 -1.864 -0.092 1.00 0.00 N ATOM 420 CA CYS A 24 -22.722 -1.890 -0.225 1.00 0.00 C ATOM 421 C CYS A 24 -23.225 -0.447 -0.276 1.00 0.00 C ATOM 422 O CYS A 24 -22.449 0.478 -0.511 1.00 0.00 O ATOM 423 CB CYS A 24 -23.379 -2.685 0.906 1.00 0.00 C ATOM 424 SG CYS A 24 -24.004 -1.670 2.294 1.00 0.00 S ATOM 0 H CYS A 24 -20.764 -1.966 -0.969 1.00 0.00 H new ATOM 0 HA CYS A 24 -22.997 -2.402 -1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -24.208 -3.260 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -22.656 -3.402 1.295 1.00 0.00 H new ATOM 0 HG CYS A 24 -24.539 -2.444 3.191 1.00 0.00 H new ATOM 429 N ARG A 25 -24.523 -0.298 -0.052 1.00 0.00 N ATOM 430 CA ARG A 25 -25.139 1.018 -0.069 1.00 0.00 C ATOM 431 C ARG A 25 -24.305 2.006 0.749 1.00 0.00 C ATOM 432 O ARG A 25 -24.538 3.212 0.696 1.00 0.00 O ATOM 433 CB ARG A 25 -26.559 0.968 0.498 1.00 0.00 C ATOM 434 CG ARG A 25 -27.472 1.962 -0.223 1.00 0.00 C ATOM 435 CD ARG A 25 -28.318 2.755 0.777 1.00 0.00 C ATOM 436 NE ARG A 25 -27.449 3.644 1.580 1.00 0.00 N ATOM 437 CZ ARG A 25 -27.904 4.634 2.360 1.00 0.00 C ATOM 438 NH1 ARG A 25 -29.221 4.867 2.447 1.00 0.00 N ATOM 439 NH2 ARG A 25 -27.043 5.391 3.054 1.00 0.00 N ATOM 0 H ARG A 25 -25.165 -1.067 0.142 1.00 0.00 H new ATOM 0 HA ARG A 25 -25.185 1.349 -1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -26.960 -0.040 0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -26.537 1.196 1.564 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -26.870 2.647 -0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -28.124 1.427 -0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -29.065 3.345 0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -28.858 2.071 1.432 1.00 0.00 H new ATOM 0 HE ARG A 25 -26.441 3.494 1.537 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -29.877 4.291 1.920 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -29.567 5.621 3.041 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -26.041 5.214 2.989 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -27.390 6.144 3.648 1.00 0.00 H new ATOM 453 N LEU A 26 -23.350 1.457 1.485 1.00 0.00 N ATOM 454 CA LEU A 26 -22.480 2.275 2.314 1.00 0.00 C ATOM 455 C LEU A 26 -21.793 3.327 1.440 1.00 0.00 C ATOM 456 O LEU A 26 -22.206 3.561 0.305 1.00 0.00 O ATOM 457 CB LEU A 26 -21.505 1.395 3.098 1.00 0.00 C ATOM 458 CG LEU A 26 -22.031 0.816 4.412 1.00 0.00 C ATOM 459 CD1 LEU A 26 -23.557 0.911 4.480 1.00 0.00 C ATOM 460 CD2 LEU A 26 -21.537 -0.618 4.618 1.00 0.00 C ATOM 0 H LEU A 26 -23.159 0.456 1.525 1.00 0.00 H new ATOM 0 HA LEU A 26 -23.061 2.812 3.063 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -21.197 0.569 2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -20.611 1.981 3.314 1.00 0.00 H new ATOM 0 HG LEU A 26 -21.633 1.414 5.232 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -23.906 0.493 5.424 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -23.860 1.956 4.412 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -23.994 0.352 3.652 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -21.926 -1.005 5.560 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -21.885 -1.244 3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -20.447 -0.627 4.644 1.00 0.00 H new ATOM 472 N ASN A 27 -20.759 3.933 2.004 1.00 0.00 N ATOM 473 CA ASN A 27 -20.011 4.955 1.290 1.00 0.00 C ATOM 474 C ASN A 27 -19.259 4.309 0.125 1.00 0.00 C ATOM 475 O ASN A 27 -18.030 4.351 0.076 1.00 0.00 O ATOM 476 CB ASN A 27 -18.984 5.625 2.205 1.00 0.00 C ATOM 477 CG ASN A 27 -18.467 6.926 1.588 1.00 0.00 C ATOM 478 OD1 ASN A 27 -18.139 7.000 0.415 1.00 0.00 O ATOM 479 ND2 ASN A 27 -18.411 7.945 2.441 1.00 0.00 N ATOM 0 H ASN A 27 -20.421 3.737 2.946 1.00 0.00 H new ATOM 0 HA ASN A 27 -20.718 5.704 0.933 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -19.436 5.833 3.175 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -18.150 4.945 2.381 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -18.078 8.856 2.126 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -18.701 7.815 3.410 1.00 0.00 H new ATOM 486 N LEU A 28 -20.027 3.728 -0.785 1.00 0.00 N ATOM 487 CA LEU A 28 -19.447 3.075 -1.947 1.00 0.00 C ATOM 488 C LEU A 28 -19.633 3.969 -3.174 1.00 0.00 C ATOM 489 O LEU A 28 -19.742 5.188 -3.049 1.00 0.00 O ATOM 490 CB LEU A 28 -20.026 1.669 -2.115 1.00 0.00 C ATOM 491 CG LEU A 28 -19.011 0.549 -2.352 1.00 0.00 C ATOM 492 CD1 LEU A 28 -19.654 -0.627 -3.091 1.00 0.00 C ATOM 493 CD2 LEU A 28 -17.773 1.076 -3.081 1.00 0.00 C ATOM 0 H LEU A 28 -21.046 3.696 -0.741 1.00 0.00 H new ATOM 0 HA LEU A 28 -18.374 2.938 -1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -20.603 1.426 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -20.724 1.683 -2.952 1.00 0.00 H new ATOM 0 HG LEU A 28 -18.680 0.178 -1.382 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -18.911 -1.409 -3.247 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -20.478 -1.023 -2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -20.031 -0.288 -4.056 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -17.068 0.260 -3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -18.067 1.490 -4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -17.301 1.854 -2.481 1.00 0.00 H new ATOM 505 N GLY A 29 -19.664 3.328 -4.334 1.00 0.00 N ATOM 506 CA GLY A 29 -19.835 4.050 -5.583 1.00 0.00 C ATOM 507 C GLY A 29 -19.773 3.097 -6.779 1.00 0.00 C ATOM 508 O GLY A 29 -20.676 2.311 -7.070 1.00 0.00 O ATOM 0 H GLY A 29 -19.574 2.317 -4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -20.792 4.571 -5.578 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -19.059 4.809 -5.678 1.00 0.00 H new ATOM 512 N PRO A 30 -18.642 3.174 -7.509 1.00 0.00 N ATOM 513 CA PRO A 30 -18.481 2.439 -8.791 1.00 0.00 C ATOM 514 C PRO A 30 -18.793 0.902 -8.791 1.00 0.00 C ATOM 515 O PRO A 30 -17.813 0.199 -9.029 1.00 0.00 O ATOM 516 CB PRO A 30 -17.025 2.806 -9.155 1.00 0.00 C ATOM 517 CG PRO A 30 -16.322 3.106 -7.824 1.00 0.00 C ATOM 518 CD PRO A 30 -17.405 3.751 -6.957 1.00 0.00 C ATOM 0 HA PRO A 30 -19.228 2.731 -9.529 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -16.535 1.986 -9.680 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -16.994 3.671 -9.817 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -15.936 2.196 -7.365 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -15.474 3.777 -7.965 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -17.279 3.507 -5.902 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -17.394 4.838 -7.036 1.00 0.00 H new ATOM 526 N ALA A 31 -20.012 0.438 -8.558 1.00 0.00 N ATOM 527 CA ALA A 31 -20.284 -0.988 -8.569 1.00 0.00 C ATOM 528 C ALA A 31 -21.515 -1.275 -7.706 1.00 0.00 C ATOM 529 O ALA A 31 -22.158 -2.312 -7.861 1.00 0.00 O ATOM 530 CB ALA A 31 -19.045 -1.748 -8.090 1.00 0.00 C ATOM 0 H ALA A 31 -20.822 1.025 -8.360 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.504 -1.329 -9.581 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.249 -2.819 -8.098 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.207 -1.533 -8.754 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.795 -1.434 -7.077 1.00 0.00 H new ATOM 536 N TRP A 32 -21.803 -0.338 -6.814 1.00 0.00 N ATOM 537 CA TRP A 32 -22.944 -0.477 -5.926 1.00 0.00 C ATOM 538 C TRP A 32 -23.815 0.772 -6.077 1.00 0.00 C ATOM 539 O TRP A 32 -23.893 1.353 -7.157 1.00 0.00 O ATOM 540 CB TRP A 32 -22.492 -0.721 -4.486 1.00 0.00 C ATOM 541 CG TRP A 32 -23.423 -1.635 -3.686 1.00 0.00 C ATOM 542 CD1 TRP A 32 -24.297 -1.291 -2.731 1.00 0.00 C ATOM 543 CD2 TRP A 32 -23.538 -3.068 -3.815 1.00 0.00 C ATOM 544 NE1 TRP A 32 -24.965 -2.392 -2.235 1.00 0.00 N ATOM 545 CE2 TRP A 32 -24.489 -3.507 -2.916 1.00 0.00 C ATOM 546 CE3 TRP A 32 -22.863 -3.964 -4.662 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -24.849 -4.853 -2.777 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -23.234 -5.305 -4.512 1.00 0.00 C ATOM 549 CH2 TRP A 32 -24.188 -5.763 -3.610 1.00 0.00 C ATOM 0 H TRP A 32 -21.266 0.520 -6.688 1.00 0.00 H new ATOM 0 HA TRP A 32 -23.538 -1.350 -6.195 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -21.494 -1.158 -4.499 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -22.413 0.238 -3.974 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -24.459 -0.279 -2.392 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -25.676 -2.389 -1.504 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -22.116 -3.643 -5.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -25.596 -5.172 -2.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -22.745 -6.035 -5.140 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -24.418 -6.817 -3.552 1.00 0.00 H new