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 Single : A 17 ASN : amide:sc= -1.29! C(o=-1.3!,f=-8.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= 0.65 (180deg=0.476) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -121:sc= 2.33 (180deg=-0.948!) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.807 31.853 10.802 1.00 0.25 N ATOM 240 CA GLY A 16 -28.734 30.698 11.748 1.00 0.30 C ATOM 241 C GLY A 16 -28.446 31.217 13.163 1.00 0.26 C ATOM 242 O GLY A 16 -28.413 32.411 13.402 1.00 0.35 O ATOM 0 HA2 GLY A 16 -29.672 30.144 11.736 1.00 0.30 H new ATOM 0 HA3 GLY A 16 -27.951 30.007 11.436 1.00 0.30 H new ATOM 246 N ASN A 17 -28.235 30.333 14.104 1.00 0.23 N ATOM 247 CA ASN A 17 -27.950 30.786 15.501 1.00 0.22 C ATOM 248 C ASN A 17 -26.437 30.938 15.718 1.00 0.23 C ATOM 249 O ASN A 17 -25.755 30.006 16.103 1.00 0.30 O ATOM 250 CB ASN A 17 -28.530 29.694 16.406 1.00 0.26 C ATOM 251 CG ASN A 17 -29.999 30.004 16.719 1.00 0.27 C ATOM 252 OD1 ASN A 17 -30.651 30.729 15.991 1.00 0.32 O ATOM 253 ND2 ASN A 17 -30.551 29.485 17.779 1.00 0.32 N ATOM 0 H ASN A 17 -28.247 29.322 13.968 1.00 0.23 H new ATOM 0 HA ASN A 17 -28.392 31.759 15.715 1.00 0.22 H new ATOM 0 HB2 ASN A 17 -28.450 28.723 15.917 1.00 0.26 H new ATOM 0 HB3 ASN A 17 -27.957 29.633 17.331 1.00 0.26 H new ATOM 0 HD21 ASN A 17 -31.527 29.687 17.996 1.00 0.32 H new ATOM 0 HD22 ASN A 17 -30.007 28.877 18.391 1.00 0.32 H new ATOM 260 N LYS A 18 -25.918 32.115 15.479 1.00 0.26 N ATOM 261 CA LYS A 18 -24.452 32.360 15.673 1.00 0.30 C ATOM 262 C LYS A 18 -24.132 32.439 17.177 1.00 0.29 C ATOM 263 O LYS A 18 -25.005 32.225 18.004 1.00 0.31 O ATOM 264 CB LYS A 18 -24.199 33.712 14.984 1.00 0.36 C ATOM 265 CG LYS A 18 -23.835 33.487 13.511 1.00 0.46 C ATOM 266 CD LYS A 18 -22.314 33.560 13.333 1.00 0.62 C ATOM 267 CE LYS A 18 -21.843 35.014 13.467 1.00 0.77 C ATOM 268 NZ LYS A 18 -21.889 35.569 12.082 1.00 1.07 N ATOM 0 H LYS A 18 -26.448 32.924 15.155 1.00 0.26 H new ATOM 0 HA LYS A 18 -23.827 31.568 15.260 1.00 0.30 H new ATOM 0 HB2 LYS A 18 -25.088 34.339 15.056 1.00 0.36 H new ATOM 0 HB3 LYS A 18 -23.393 34.243 15.490 1.00 0.36 H new ATOM 0 HG2 LYS A 18 -24.202 32.515 13.181 1.00 0.46 H new ATOM 0 HG3 LYS A 18 -24.319 34.239 12.889 1.00 0.46 H new ATOM 0 HD2 LYS A 18 -21.821 32.938 14.081 1.00 0.62 H new ATOM 0 HD3 LYS A 18 -22.034 33.166 12.356 1.00 0.62 H new ATOM 0 HE2 LYS A 18 -22.491 35.577 14.139 1.00 0.77 H new ATOM 0 HE3 LYS A 18 -20.835 35.065 13.879 1.00 0.77 H new ATOM 0 HZ1 LYS A 18 -21.580 36.562 12.095 1.00 1.07 H new ATOM 0 HZ2 LYS A 18 -21.258 35.018 11.466 1.00 1.07 H new ATOM 0 HZ3 LYS A 18 -22.862 35.514 11.718 1.00 1.07 H new ATOM 282 N PRO A 19 -22.891 32.752 17.500 1.00 0.34 N ATOM 283 CA PRO A 19 -22.563 32.850 18.951 1.00 0.38 C ATOM 284 C PRO A 19 -23.429 33.917 19.672 1.00 0.37 C ATOM 285 O PRO A 19 -23.620 33.824 20.870 1.00 0.42 O ATOM 286 CB PRO A 19 -21.058 33.141 18.986 1.00 0.45 C ATOM 287 CG PRO A 19 -20.742 33.707 17.650 1.00 0.46 C ATOM 288 CD PRO A 19 -21.689 33.044 16.690 1.00 0.40 C ATOM 0 HA PRO A 19 -22.792 31.936 19.498 1.00 0.38 H new ATOM 0 HB2 PRO A 19 -20.811 33.845 19.781 1.00 0.45 H new ATOM 0 HB3 PRO A 19 -20.485 32.233 19.175 1.00 0.45 H new ATOM 0 HG2 PRO A 19 -20.872 34.789 17.643 1.00 0.46 H new ATOM 0 HG3 PRO A 19 -19.706 33.509 17.377 1.00 0.46 H new ATOM 0 HD2 PRO A 19 -21.925 33.697 15.850 1.00 0.40 H new ATOM 0 HD3 PRO A 19 -21.259 32.133 16.274 1.00 0.40 H new ATOM 296 N PRO A 20 -23.982 34.851 18.917 1.00 0.35 N ATOM 297 CA PRO A 20 -24.887 35.853 19.558 1.00 0.37 C ATOM 298 C PRO A 20 -26.270 35.794 18.892 1.00 0.32 C ATOM 299 O PRO A 20 -26.410 35.329 17.777 1.00 0.31 O ATOM 300 CB PRO A 20 -24.225 37.198 19.290 1.00 0.44 C ATOM 301 CG PRO A 20 -23.420 36.970 18.068 1.00 0.45 C ATOM 302 CD PRO A 20 -22.943 35.551 18.145 1.00 0.40 C ATOM 0 HA PRO A 20 -25.031 35.674 20.624 1.00 0.37 H new ATOM 0 HB2 PRO A 20 -24.966 37.983 19.138 1.00 0.44 H new ATOM 0 HB3 PRO A 20 -23.599 37.508 20.127 1.00 0.44 H new ATOM 0 HG2 PRO A 20 -24.018 37.132 17.171 1.00 0.45 H new ATOM 0 HG3 PRO A 20 -22.579 37.662 18.020 1.00 0.45 H new ATOM 0 HD2 PRO A 20 -22.827 35.117 17.152 1.00 0.40 H new ATOM 0 HD3 PRO A 20 -21.972 35.485 18.636 1.00 0.40 H new ATOM 325 N LYS A 22 -29.238 33.920 19.415 1.00 0.30 N ATOM 326 CA LYS A 22 -29.625 32.532 19.004 1.00 0.33 C ATOM 327 C LYS A 22 -31.142 32.455 18.773 1.00 0.32 C ATOM 328 O LYS A 22 -31.843 31.681 19.400 1.00 0.39 O ATOM 329 CB LYS A 22 -29.202 31.634 20.174 1.00 0.39 C ATOM 330 CG LYS A 22 -27.707 31.325 20.071 1.00 0.45 C ATOM 331 CD LYS A 22 -27.023 31.652 21.401 1.00 0.49 C ATOM 332 CE LYS A 22 -25.817 30.728 21.600 1.00 0.58 C ATOM 333 NZ LYS A 22 -24.725 31.333 20.785 1.00 0.50 N ATOM 0 HA LYS A 22 -29.149 32.226 18.073 1.00 0.33 H new ATOM 0 HB2 LYS A 22 -29.417 32.129 21.121 1.00 0.39 H new ATOM 0 HB3 LYS A 22 -29.777 30.708 20.161 1.00 0.39 H new ATOM 0 HG2 LYS A 22 -27.559 30.274 19.823 1.00 0.45 H new ATOM 0 HG3 LYS A 22 -27.259 31.909 19.267 1.00 0.45 H new ATOM 0 HD2 LYS A 22 -26.701 32.693 21.410 1.00 0.49 H new ATOM 0 HD3 LYS A 22 -27.728 31.529 22.224 1.00 0.49 H new ATOM 0 HE2 LYS A 22 -25.537 30.667 22.652 1.00 0.58 H new ATOM 0 HE3 LYS A 22 -26.039 29.713 21.270 1.00 0.58 H new ATOM 0 HZ1 LYS A 22 -23.898 30.702 20.789 1.00 0.50 H new ATOM 0 HZ2 LYS A 22 -25.054 31.466 19.807 1.00 0.50 H new ATOM 0 HZ3 LYS A 22 -24.460 32.254 21.189 1.00 0.50 H new ATOM 347 N THR A 23 -31.650 33.262 17.874 1.00 0.28 N ATOM 348 CA THR A 23 -33.121 33.258 17.589 1.00 0.31 C ATOM 349 C THR A 23 -33.393 33.242 16.071 1.00 0.30 C ATOM 350 O THR A 23 -34.522 33.378 15.635 1.00 0.38 O ATOM 351 CB THR A 23 -33.637 34.561 18.213 1.00 0.38 C ATOM 352 OG1 THR A 23 -33.297 34.598 19.594 1.00 0.58 O ATOM 353 CG2 THR A 23 -35.156 34.636 18.065 1.00 0.46 C ATOM 0 H THR A 23 -31.107 33.927 17.322 1.00 0.28 H new ATOM 0 HA THR A 23 -33.613 32.375 17.996 1.00 0.31 H new ATOM 0 HB THR A 23 -33.179 35.408 17.702 1.00 0.38 H new ATOM 0 HG1 THR A 23 -33.626 35.432 19.990 1.00 0.58 H new ATOM 0 HG21 THR A 23 -35.520 35.563 18.509 1.00 0.46 H new ATOM 0 HG22 THR A 23 -35.420 34.612 17.008 1.00 0.46 H new ATOM 0 HG23 THR A 23 -35.613 33.787 18.572 1.00 0.46 H new ATOM 361 N CYS A 24 -32.376 33.074 15.262 1.00 0.29 N ATOM 362 CA CYS A 24 -32.583 33.052 13.776 1.00 0.34 C ATOM 363 C CYS A 24 -32.982 31.649 13.299 1.00 0.32 C ATOM 364 O CYS A 24 -33.748 31.504 12.365 1.00 0.42 O ATOM 365 CB CYS A 24 -31.233 33.450 13.176 1.00 0.39 C ATOM 366 SG CYS A 24 -31.199 35.237 12.895 1.00 0.55 S ATOM 0 H CYS A 24 -31.410 32.951 15.564 1.00 0.29 H new ATOM 0 HA CYS A 24 -33.384 33.726 13.473 1.00 0.34 H new ATOM 0 HB2 CYS A 24 -30.425 33.162 13.849 1.00 0.39 H new ATOM 0 HB3 CYS A 24 -31.070 32.921 12.237 1.00 0.39 H new ATOM 0 HG CYS A 24 -30.051 35.575 12.387 1.00 0.55 H new ATOM 372 N LEU A 25 -32.464 30.619 13.927 1.00 0.25 N ATOM 373 CA LEU A 25 -32.809 29.223 13.505 1.00 0.27 C ATOM 374 C LEU A 25 -34.313 28.980 13.636 1.00 0.34 C ATOM 375 O LEU A 25 -35.000 28.753 12.660 1.00 0.40 O ATOM 376 CB LEU A 25 -32.063 28.302 14.479 1.00 0.28 C ATOM 377 CG LEU A 25 -30.709 27.897 13.893 1.00 0.32 C ATOM 378 CD1 LEU A 25 -29.917 27.117 14.941 1.00 0.45 C ATOM 379 CD2 LEU A 25 -30.926 27.008 12.668 1.00 0.41 C ATOM 0 H LEU A 25 -31.818 30.685 14.713 1.00 0.25 H new ATOM 0 HA LEU A 25 -32.532 29.044 12.466 1.00 0.27 H new ATOM 0 HB2 LEU A 25 -31.917 28.810 15.432 1.00 0.28 H new ATOM 0 HB3 LEU A 25 -32.661 27.413 14.680 1.00 0.28 H new ATOM 0 HG LEU A 25 -30.159 28.792 13.603 1.00 0.32 H new ATOM 0 HD11 LEU A 25 -28.952 26.827 14.526 1.00 0.45 H new ATOM 0 HD12 LEU A 25 -29.761 27.743 15.820 1.00 0.45 H new ATOM 0 HD13 LEU A 25 -30.472 26.224 15.226 1.00 0.45 H new ATOM 0 HD21 LEU A 25 -29.961 26.720 12.252 1.00 0.41 H new ATOM 0 HD22 LEU A 25 -31.476 26.114 12.960 1.00 0.41 H new ATOM 0 HD23 LEU A 25 -31.496 27.556 11.918 1.00 0.41 H new ATOM 391 N LYS A 26 -34.800 29.030 14.852 1.00 0.42 N ATOM 392 CA LYS A 26 -36.257 28.802 15.163 1.00 0.55 C ATOM 393 C LYS A 26 -36.939 27.833 14.171 1.00 0.58 C ATOM 394 O LYS A 26 -38.078 28.027 13.786 1.00 0.69 O ATOM 395 CB LYS A 26 -36.929 30.193 15.157 1.00 0.61 C ATOM 396 CG LYS A 26 -36.509 31.029 13.936 1.00 0.58 C ATOM 397 CD LYS A 26 -37.480 30.783 12.775 1.00 0.70 C ATOM 398 CE LYS A 26 -36.903 31.379 11.486 1.00 0.73 C ATOM 399 NZ LYS A 26 -35.906 30.381 10.994 1.00 0.64 N ATOM 0 H LYS A 26 -34.230 29.226 15.675 1.00 0.42 H new ATOM 0 HA LYS A 26 -36.360 28.318 16.134 1.00 0.55 H new ATOM 0 HB2 LYS A 26 -38.012 30.073 15.159 1.00 0.61 H new ATOM 0 HB3 LYS A 26 -36.666 30.727 16.070 1.00 0.61 H new ATOM 0 HG2 LYS A 26 -36.499 32.088 14.195 1.00 0.58 H new ATOM 0 HG3 LYS A 26 -35.495 30.765 13.635 1.00 0.58 H new ATOM 0 HD2 LYS A 26 -37.649 29.713 12.649 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -38.447 31.235 12.995 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -37.686 31.548 10.747 1.00 0.73 H new ATOM 0 HE3 LYS A 26 -36.432 32.343 11.677 1.00 0.73 H new ATOM 0 HZ1 LYS A 26 -34.969 30.828 10.931 1.00 0.64 H new ATOM 0 HZ2 LYS A 26 -35.863 29.579 11.654 1.00 0.64 H new ATOM 0 HZ3 LYS A 26 -36.191 30.040 10.054 1.00 0.64 H new ATOM 413 N GLU A 27 -36.254 26.784 13.775 1.00 0.53 N ATOM 414 CA GLU A 27 -36.852 25.795 12.823 1.00 0.58 C ATOM 415 C GLU A 27 -36.243 24.403 13.059 1.00 0.57 C ATOM 416 O GLU A 27 -36.948 23.447 13.322 1.00 0.66 O ATOM 417 CB GLU A 27 -36.495 26.317 11.425 1.00 0.57 C ATOM 418 CG GLU A 27 -37.543 27.346 10.975 1.00 0.67 C ATOM 419 CD GLU A 27 -37.371 27.655 9.486 1.00 0.72 C ATOM 420 OE1 GLU A 27 -37.727 26.813 8.680 1.00 0.81 O ATOM 421 OE2 GLU A 27 -36.892 28.735 9.176 1.00 0.76 O ATOM 0 H GLU A 27 -35.302 26.571 14.073 1.00 0.53 H new ATOM 0 HA GLU A 27 -37.930 25.695 12.951 1.00 0.58 H new ATOM 0 HB2 GLU A 27 -35.505 26.773 11.438 1.00 0.57 H new ATOM 0 HB3 GLU A 27 -36.455 25.490 10.716 1.00 0.57 H new ATOM 0 HG2 GLU A 27 -38.546 26.961 11.161 1.00 0.67 H new ATOM 0 HG3 GLU A 27 -37.440 28.261 11.559 1.00 0.67 H new ATOM 428 N GLU A 28 -34.939 24.286 12.971 1.00 0.49 N ATOM 429 CA GLU A 28 -34.277 22.957 13.194 1.00 0.50 C ATOM 430 C GLU A 28 -34.106 22.678 14.695 1.00 0.57 C ATOM 431 O GLU A 28 -34.113 21.538 15.119 1.00 0.66 O ATOM 432 CB GLU A 28 -32.904 23.064 12.521 1.00 0.44 C ATOM 433 CG GLU A 28 -33.070 23.441 11.045 1.00 0.47 C ATOM 434 CD GLU A 28 -32.491 24.835 10.809 1.00 0.54 C ATOM 435 OE1 GLU A 28 -33.232 25.795 10.941 1.00 0.63 O ATOM 436 OE2 GLU A 28 -31.313 24.922 10.501 1.00 0.68 O ATOM 0 H GLU A 28 -34.303 25.053 12.754 1.00 0.49 H new ATOM 0 HA GLU A 28 -34.873 22.142 12.784 1.00 0.50 H new ATOM 0 HB2 GLU A 28 -32.298 23.814 13.030 1.00 0.44 H new ATOM 0 HB3 GLU A 28 -32.374 22.115 12.605 1.00 0.44 H new ATOM 0 HG2 GLU A 28 -32.562 22.713 10.413 1.00 0.47 H new ATOM 0 HG3 GLU A 28 -34.124 23.422 10.770 1.00 0.47 H new