USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 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 Set 1.1: A 18 LYS NZ :NH3+ -111:sc= 1.01 (180deg=-0.61) USER MOD Set 1.2: A 24 CYS SG : rot -177:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.667 K(o=-0.67,f=-3.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 1.08 (180deg=1.03) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.591 31.413 10.470 1.00 0.49 N ATOM 240 CA GLY A 16 -29.240 30.639 11.566 1.00 0.63 C ATOM 241 C GLY A 16 -28.819 31.218 12.920 1.00 0.58 C ATOM 242 O GLY A 16 -28.821 32.418 13.121 1.00 0.67 O ATOM 0 HA2 GLY A 16 -30.324 30.681 11.462 1.00 0.63 H new ATOM 0 HA3 GLY A 16 -28.954 29.589 11.503 1.00 0.63 H new ATOM 246 N ASN A 17 -28.460 30.376 13.853 1.00 0.49 N ATOM 247 CA ASN A 17 -28.045 30.881 15.197 1.00 0.46 C ATOM 248 C ASN A 17 -26.530 31.125 15.238 1.00 0.53 C ATOM 249 O ASN A 17 -25.739 30.253 14.931 1.00 0.63 O ATOM 250 CB ASN A 17 -28.451 29.778 16.183 1.00 0.49 C ATOM 251 CG ASN A 17 -29.908 29.977 16.616 1.00 0.33 C ATOM 252 OD1 ASN A 17 -30.659 30.683 15.970 1.00 0.35 O ATOM 253 ND2 ASN A 17 -30.347 29.382 17.688 1.00 0.38 N ATOM 0 H ASN A 17 -28.436 29.362 13.744 1.00 0.49 H new ATOM 0 HA ASN A 17 -28.516 31.833 15.441 1.00 0.46 H new ATOM 0 HB2 ASN A 17 -28.331 28.800 15.718 1.00 0.49 H new ATOM 0 HB3 ASN A 17 -27.797 29.799 17.055 1.00 0.49 H new ATOM 0 HD21 ASN A 17 -31.316 29.509 17.982 1.00 0.38 H new ATOM 0 HD22 ASN A 17 -29.722 28.789 18.234 1.00 0.38 H new ATOM 260 N LYS A 18 -26.130 32.307 15.625 1.00 0.52 N ATOM 261 CA LYS A 18 -24.672 32.636 15.709 1.00 0.60 C ATOM 262 C LYS A 18 -24.227 32.563 17.176 1.00 0.60 C ATOM 263 O LYS A 18 -25.035 32.279 18.040 1.00 0.57 O ATOM 264 CB LYS A 18 -24.576 34.080 15.191 1.00 0.58 C ATOM 265 CG LYS A 18 -24.971 34.140 13.712 1.00 0.64 C ATOM 266 CD LYS A 18 -25.736 35.439 13.441 1.00 0.63 C ATOM 267 CE LYS A 18 -27.156 35.332 14.014 1.00 0.56 C ATOM 268 NZ LYS A 18 -28.008 34.818 12.897 1.00 0.54 N ATOM 0 H LYS A 18 -26.756 33.068 15.890 1.00 0.52 H new ATOM 0 HA LYS A 18 -24.042 31.954 15.138 1.00 0.60 H new ATOM 0 HB2 LYS A 18 -25.229 34.728 15.776 1.00 0.58 H new ATOM 0 HB3 LYS A 18 -23.560 34.453 15.319 1.00 0.58 H new ATOM 0 HG2 LYS A 18 -24.081 34.092 13.084 1.00 0.64 H new ATOM 0 HG3 LYS A 18 -25.590 33.280 13.454 1.00 0.64 H new ATOM 0 HD2 LYS A 18 -25.213 36.281 13.894 1.00 0.63 H new ATOM 0 HD3 LYS A 18 -25.780 35.630 12.369 1.00 0.63 H new ATOM 0 HE2 LYS A 18 -27.183 34.657 14.869 1.00 0.56 H new ATOM 0 HE3 LYS A 18 -27.511 36.302 14.363 1.00 0.56 H new ATOM 0 HZ1 LYS A 18 -28.658 35.567 12.584 1.00 0.54 H new ATOM 0 HZ2 LYS A 18 -27.402 34.531 12.102 1.00 0.54 H new ATOM 0 HZ3 LYS A 18 -28.557 33.999 13.228 1.00 0.54 H new ATOM 282 N PRO A 19 -22.964 32.840 17.429 1.00 0.68 N ATOM 283 CA PRO A 19 -22.537 32.802 18.856 1.00 0.73 C ATOM 284 C PRO A 19 -23.351 33.809 19.715 1.00 0.65 C ATOM 285 O PRO A 19 -23.465 33.628 20.912 1.00 0.74 O ATOM 286 CB PRO A 19 -21.030 33.084 18.813 1.00 0.83 C ATOM 287 CG PRO A 19 -20.799 33.770 17.516 1.00 0.80 C ATOM 288 CD PRO A 19 -21.826 33.219 16.565 1.00 0.77 C ATOM 0 HA PRO A 19 -22.729 31.844 19.340 1.00 0.73 H new ATOM 0 HB2 PRO A 19 -20.723 33.711 19.650 1.00 0.83 H new ATOM 0 HB3 PRO A 19 -20.455 32.161 18.878 1.00 0.83 H new ATOM 0 HG2 PRO A 19 -20.905 34.850 17.622 1.00 0.80 H new ATOM 0 HG3 PRO A 19 -19.789 33.583 17.151 1.00 0.80 H new ATOM 0 HD2 PRO A 19 -22.120 33.962 15.824 1.00 0.77 H new ATOM 0 HD3 PRO A 19 -21.439 32.359 16.018 1.00 0.77 H new ATOM 296 N PRO A 20 -23.957 34.792 19.064 1.00 0.55 N ATOM 297 CA PRO A 20 -24.829 35.740 19.820 1.00 0.54 C ATOM 298 C PRO A 20 -26.205 35.812 19.138 1.00 0.48 C ATOM 299 O PRO A 20 -26.347 35.470 17.978 1.00 0.43 O ATOM 300 CB PRO A 20 -24.122 37.086 19.721 1.00 0.59 C ATOM 301 CG PRO A 20 -23.322 36.986 18.480 1.00 0.57 C ATOM 302 CD PRO A 20 -22.904 35.550 18.365 1.00 0.59 C ATOM 0 HA PRO A 20 -24.985 35.438 20.856 1.00 0.54 H new ATOM 0 HB2 PRO A 20 -24.836 37.908 19.669 1.00 0.59 H new ATOM 0 HB3 PRO A 20 -23.489 37.268 20.589 1.00 0.59 H new ATOM 0 HG2 PRO A 20 -23.908 37.291 17.613 1.00 0.57 H new ATOM 0 HG3 PRO A 20 -22.453 37.642 18.524 1.00 0.57 H new ATOM 0 HD2 PRO A 20 -22.823 35.244 17.322 1.00 0.59 H new ATOM 0 HD3 PRO A 20 -21.928 35.385 18.822 1.00 0.59 H new ATOM 325 N LYS A 22 -29.038 33.967 19.332 1.00 0.45 N ATOM 326 CA LYS A 22 -29.428 32.641 18.751 1.00 0.40 C ATOM 327 C LYS A 22 -30.958 32.526 18.673 1.00 0.40 C ATOM 328 O LYS A 22 -31.568 31.713 19.344 1.00 0.46 O ATOM 329 CB LYS A 22 -28.850 31.601 19.717 1.00 0.47 C ATOM 330 CG LYS A 22 -27.326 31.549 19.567 1.00 0.56 C ATOM 331 CD LYS A 22 -26.671 31.531 20.952 1.00 0.66 C ATOM 332 CE LYS A 22 -25.777 30.293 21.083 1.00 0.77 C ATOM 333 NZ LYS A 22 -26.697 29.191 21.491 1.00 0.97 N ATOM 0 HA LYS A 22 -29.052 32.504 17.737 1.00 0.40 H new ATOM 0 HB2 LYS A 22 -29.116 31.856 20.743 1.00 0.47 H new ATOM 0 HB3 LYS A 22 -29.279 30.621 19.511 1.00 0.47 H new ATOM 0 HG2 LYS A 22 -27.036 30.661 19.006 1.00 0.56 H new ATOM 0 HG3 LYS A 22 -26.977 32.412 19.000 1.00 0.56 H new ATOM 0 HD2 LYS A 22 -26.080 32.435 21.098 1.00 0.66 H new ATOM 0 HD3 LYS A 22 -27.437 31.522 21.727 1.00 0.66 H new ATOM 0 HE2 LYS A 22 -25.281 30.064 20.140 1.00 0.77 H new ATOM 0 HE3 LYS A 22 -24.994 30.449 21.826 1.00 0.77 H new ATOM 0 HZ1 LYS A 22 -26.156 28.310 21.600 1.00 0.97 H new ATOM 0 HZ2 LYS A 22 -27.150 29.434 22.395 1.00 0.97 H new ATOM 0 HZ3 LYS A 22 -27.427 29.061 20.762 1.00 0.97 H new ATOM 347 N THR A 23 -31.578 33.345 17.862 1.00 0.38 N ATOM 348 CA THR A 23 -33.072 33.305 17.738 1.00 0.43 C ATOM 349 C THR A 23 -33.514 33.105 16.273 1.00 0.42 C ATOM 350 O THR A 23 -34.681 32.900 15.999 1.00 0.51 O ATOM 351 CB THR A 23 -33.536 34.673 18.259 1.00 0.55 C ATOM 352 OG1 THR A 23 -33.326 34.742 19.665 1.00 0.72 O ATOM 353 CG2 THR A 23 -35.024 34.869 17.964 1.00 0.68 C ATOM 0 H THR A 23 -31.116 34.042 17.278 1.00 0.38 H new ATOM 0 HA THR A 23 -33.503 32.473 18.295 1.00 0.43 H new ATOM 0 HB THR A 23 -32.963 35.455 17.760 1.00 0.55 H new ATOM 0 HG1 THR A 23 -33.620 35.616 19.997 1.00 0.72 H new ATOM 0 HG21 THR A 23 -35.344 35.842 18.337 1.00 0.68 H new ATOM 0 HG22 THR A 23 -35.191 34.820 16.888 1.00 0.68 H new ATOM 0 HG23 THR A 23 -35.599 34.085 18.456 1.00 0.68 H new ATOM 361 N CYS A 24 -32.601 33.167 15.330 1.00 0.41 N ATOM 362 CA CYS A 24 -32.989 32.988 13.893 1.00 0.50 C ATOM 363 C CYS A 24 -33.297 31.516 13.584 1.00 0.53 C ATOM 364 O CYS A 24 -34.421 31.168 13.278 1.00 0.70 O ATOM 365 CB CYS A 24 -31.779 33.467 13.087 1.00 0.56 C ATOM 366 SG CYS A 24 -31.705 35.276 13.124 1.00 0.70 S ATOM 0 H CYS A 24 -31.608 33.333 15.493 1.00 0.41 H new ATOM 0 HA CYS A 24 -33.891 33.548 13.648 1.00 0.50 H new ATOM 0 HB2 CYS A 24 -30.863 33.047 13.502 1.00 0.56 H new ATOM 0 HB3 CYS A 24 -31.853 33.117 12.058 1.00 0.56 H new ATOM 0 HG CYS A 24 -30.714 35.685 12.389 1.00 0.70 H new ATOM 372 N LEU A 25 -32.311 30.652 13.651 1.00 0.44 N ATOM 373 CA LEU A 25 -32.554 29.209 13.353 1.00 0.52 C ATOM 374 C LEU A 25 -33.431 28.572 14.430 1.00 0.66 C ATOM 375 O LEU A 25 -34.608 28.345 14.232 1.00 0.93 O ATOM 376 CB LEU A 25 -31.169 28.549 13.356 1.00 0.39 C ATOM 377 CG LEU A 25 -30.908 27.893 12.004 1.00 0.61 C ATOM 378 CD1 LEU A 25 -29.550 27.188 12.032 1.00 0.75 C ATOM 379 CD2 LEU A 25 -32.005 26.866 11.716 1.00 0.82 C ATOM 0 H LEU A 25 -31.350 30.886 13.899 1.00 0.44 H new ATOM 0 HA LEU A 25 -33.070 29.084 12.401 1.00 0.52 H new ATOM 0 HB2 LEU A 25 -30.401 29.294 13.564 1.00 0.39 H new ATOM 0 HB3 LEU A 25 -31.113 27.804 14.149 1.00 0.39 H new ATOM 0 HG LEU A 25 -30.907 28.656 11.225 1.00 0.61 H new ATOM 0 HD11 LEU A 25 -29.363 26.719 11.066 1.00 0.75 H new ATOM 0 HD12 LEU A 25 -28.766 27.916 12.239 1.00 0.75 H new ATOM 0 HD13 LEU A 25 -29.552 26.426 12.811 1.00 0.75 H new ATOM 0 HD21 LEU A 25 -31.819 26.397 10.750 1.00 0.82 H new ATOM 0 HD22 LEU A 25 -32.004 26.104 12.496 1.00 0.82 H new ATOM 0 HD23 LEU A 25 -32.974 27.364 11.697 1.00 0.82 H new ATOM 391 N LYS A 26 -32.849 28.278 15.564 1.00 0.64 N ATOM 392 CA LYS A 26 -33.603 27.643 16.682 1.00 0.93 C ATOM 393 C LYS A 26 -34.373 26.396 16.201 1.00 1.13 C ATOM 394 O LYS A 26 -35.428 26.074 16.719 1.00 1.53 O ATOM 395 CB LYS A 26 -34.561 28.728 17.175 1.00 1.06 C ATOM 396 CG LYS A 26 -34.438 28.866 18.693 1.00 1.23 C ATOM 397 CD LYS A 26 -35.821 28.716 19.336 1.00 1.56 C ATOM 398 CE LYS A 26 -36.031 27.264 19.782 1.00 1.72 C ATOM 399 NZ LYS A 26 -36.895 26.647 18.731 1.00 1.79 N ATOM 0 H LYS A 26 -31.865 28.455 15.764 1.00 0.64 H new ATOM 0 HA LYS A 26 -32.940 27.293 17.473 1.00 0.93 H new ATOM 0 HB2 LYS A 26 -34.330 29.678 16.693 1.00 1.06 H new ATOM 0 HB3 LYS A 26 -35.586 28.474 16.904 1.00 1.06 H new ATOM 0 HG2 LYS A 26 -33.760 28.107 19.084 1.00 1.23 H new ATOM 0 HG3 LYS A 26 -34.011 29.836 18.947 1.00 1.23 H new ATOM 0 HD2 LYS A 26 -35.909 29.385 20.192 1.00 1.56 H new ATOM 0 HD3 LYS A 26 -36.596 29.004 18.625 1.00 1.56 H new ATOM 0 HE2 LYS A 26 -35.080 26.738 19.868 1.00 1.72 H new ATOM 0 HE3 LYS A 26 -36.510 27.219 20.760 1.00 1.72 H new ATOM 0 HZ1 LYS A 26 -37.065 25.648 18.964 1.00 1.79 H new ATOM 0 HZ2 LYS A 26 -37.803 27.152 18.688 1.00 1.79 H new ATOM 0 HZ3 LYS A 26 -36.419 26.711 17.809 1.00 1.79 H new ATOM 413 N GLU A 27 -33.849 25.691 15.224 1.00 0.94 N ATOM 414 CA GLU A 27 -34.543 24.465 14.717 1.00 1.19 C ATOM 415 C GLU A 27 -33.848 23.210 15.260 1.00 0.97 C ATOM 416 O GLU A 27 -34.357 22.542 16.140 1.00 1.09 O ATOM 417 CB GLU A 27 -34.424 24.536 13.188 1.00 1.42 C ATOM 418 CG GLU A 27 -35.501 25.476 12.626 1.00 1.76 C ATOM 419 CD GLU A 27 -36.883 24.841 12.799 1.00 2.76 C ATOM 420 OE1 GLU A 27 -37.208 23.953 12.028 1.00 3.12 O ATOM 421 OE2 GLU A 27 -37.593 25.255 13.701 1.00 3.49 O ATOM 0 H GLU A 27 -32.970 25.913 14.757 1.00 0.94 H new ATOM 0 HA GLU A 27 -35.584 24.416 15.035 1.00 1.19 H new ATOM 0 HB2 GLU A 27 -33.433 24.894 12.907 1.00 1.42 H new ATOM 0 HB3 GLU A 27 -34.537 23.541 12.759 1.00 1.42 H new ATOM 0 HG2 GLU A 27 -35.464 26.436 13.141 1.00 1.76 H new ATOM 0 HG3 GLU A 27 -35.310 25.673 11.571 1.00 1.76 H new ATOM 428 N GLU A 28 -32.683 22.894 14.750 1.00 0.77 N ATOM 429 CA GLU A 28 -31.940 21.692 15.242 1.00 0.68 C ATOM 430 C GLU A 28 -30.708 22.125 16.058 1.00 0.62 C ATOM 431 O GLU A 28 -30.282 21.429 16.961 1.00 0.73 O ATOM 432 CB GLU A 28 -31.545 20.910 13.974 1.00 0.84 C ATOM 433 CG GLU A 28 -30.267 21.489 13.339 1.00 0.93 C ATOM 434 CD GLU A 28 -30.629 22.624 12.379 1.00 0.99 C ATOM 435 OE1 GLU A 28 -30.743 23.750 12.839 1.00 1.22 O ATOM 436 OE2 GLU A 28 -30.781 22.349 11.200 1.00 1.40 O ATOM 0 H GLU A 28 -32.213 23.418 14.012 1.00 0.77 H new ATOM 0 HA GLU A 28 -32.540 21.073 15.909 1.00 0.68 H new ATOM 0 HB2 GLU A 28 -31.387 19.861 14.225 1.00 0.84 H new ATOM 0 HB3 GLU A 28 -32.361 20.946 13.252 1.00 0.84 H new ATOM 0 HG2 GLU A 28 -29.599 21.859 14.117 1.00 0.93 H new ATOM 0 HG3 GLU A 28 -29.730 20.706 12.804 1.00 0.93 H new