USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 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 23 THR OG1 : rot -129:sc= 0.932 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -163:sc= 0.923 (180deg=0.928) USER MOD Single : A 17 ASN : amide:sc= -0.0765 K(o=-0.077,f=-5.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.726 31.514 10.586 1.00 0.33 N ATOM 240 CA GLY A 16 -28.116 30.526 11.525 1.00 0.31 C ATOM 241 C GLY A 16 -28.028 31.127 12.932 1.00 0.31 C ATOM 242 O GLY A 16 -28.033 32.331 13.105 1.00 0.38 O ATOM 0 HA2 GLY A 16 -28.714 29.615 11.546 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -27.122 30.247 11.177 1.00 0.31 H new ATOM 246 N ASN A 17 -27.943 30.296 13.938 1.00 0.29 N ATOM 247 CA ASN A 17 -27.854 30.815 15.338 1.00 0.34 C ATOM 248 C ASN A 17 -26.387 31.045 15.727 1.00 0.39 C ATOM 249 O ASN A 17 -25.702 30.142 16.171 1.00 0.44 O ATOM 250 CB ASN A 17 -28.488 29.727 16.213 1.00 0.36 C ATOM 251 CG ASN A 17 -29.981 30.017 16.407 1.00 0.36 C ATOM 252 OD1 ASN A 17 -30.563 30.800 15.683 1.00 0.38 O ATOM 253 ND2 ASN A 17 -30.632 29.412 17.359 1.00 0.46 N ATOM 0 H ASN A 17 -27.931 29.280 13.852 1.00 0.29 H new ATOM 0 HA ASN A 17 -28.363 31.771 15.456 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -28.356 28.751 15.747 1.00 0.36 H new ATOM 0 HB3 ASN A 17 -27.987 29.689 17.180 1.00 0.36 H new ATOM 0 HD21 ASN A 17 -31.626 29.596 17.494 1.00 0.46 H new ATOM 0 HD22 ASN A 17 -30.148 28.754 17.969 1.00 0.46 H new ATOM 260 N LYS A 18 -25.906 32.252 15.568 1.00 0.45 N ATOM 261 CA LYS A 18 -24.484 32.557 15.932 1.00 0.53 C ATOM 262 C LYS A 18 -24.320 32.557 17.462 1.00 0.56 C ATOM 263 O LYS A 18 -25.293 32.445 18.186 1.00 0.55 O ATOM 264 CB LYS A 18 -24.220 33.957 15.357 1.00 0.61 C ATOM 265 CG LYS A 18 -23.834 33.849 13.876 1.00 0.68 C ATOM 266 CD LYS A 18 -22.598 34.712 13.602 1.00 0.79 C ATOM 267 CE LYS A 18 -23.021 36.173 13.415 1.00 0.91 C ATOM 268 NZ LYS A 18 -21.848 36.839 12.776 1.00 1.11 N ATOM 0 H LYS A 18 -26.436 33.043 15.201 1.00 0.45 H new ATOM 0 HA LYS A 18 -23.785 31.819 15.539 1.00 0.53 H new ATOM 0 HB2 LYS A 18 -25.109 34.578 15.466 1.00 0.61 H new ATOM 0 HB3 LYS A 18 -23.421 34.444 15.916 1.00 0.61 H new ATOM 0 HG2 LYS A 18 -23.629 32.810 13.618 1.00 0.68 H new ATOM 0 HG3 LYS A 18 -24.664 34.175 13.249 1.00 0.68 H new ATOM 0 HD2 LYS A 18 -21.894 34.630 14.430 1.00 0.79 H new ATOM 0 HD3 LYS A 18 -22.083 34.355 12.710 1.00 0.79 H new ATOM 0 HE2 LYS A 18 -23.908 36.249 12.786 1.00 0.91 H new ATOM 0 HE3 LYS A 18 -23.266 36.638 14.370 1.00 0.91 H new ATOM 0 HZ1 LYS A 18 -22.064 37.844 12.617 1.00 1.11 H new ATOM 0 HZ2 LYS A 18 -21.020 36.757 13.400 1.00 1.11 H new ATOM 0 HZ3 LYS A 18 -21.642 36.381 11.865 1.00 1.11 H new ATOM 282 N PRO A 19 -23.088 32.684 17.907 1.00 0.62 N ATOM 283 CA PRO A 19 -22.862 32.693 19.383 1.00 0.67 C ATOM 284 C PRO A 19 -23.656 33.817 20.100 1.00 0.68 C ATOM 285 O PRO A 19 -23.930 33.698 21.279 1.00 0.73 O ATOM 286 CB PRO A 19 -21.341 32.829 19.530 1.00 0.75 C ATOM 287 CG PRO A 19 -20.874 33.421 18.248 1.00 0.76 C ATOM 288 CD PRO A 19 -21.820 32.925 17.190 1.00 0.69 C ATOM 0 HA PRO A 19 -23.230 31.788 19.866 1.00 0.67 H new ATOM 0 HB2 PRO A 19 -21.083 33.467 20.375 1.00 0.75 H new ATOM 0 HB3 PRO A 19 -20.875 31.860 19.709 1.00 0.75 H new ATOM 0 HG2 PRO A 19 -20.880 34.510 18.297 1.00 0.76 H new ATOM 0 HG3 PRO A 19 -19.850 33.117 18.029 1.00 0.76 H new ATOM 0 HD2 PRO A 19 -21.947 33.661 16.396 1.00 0.69 H new ATOM 0 HD3 PRO A 19 -21.449 32.013 16.723 1.00 0.69 H new ATOM 296 N PRO A 20 -24.049 34.842 19.367 1.00 0.67 N ATOM 297 CA PRO A 20 -24.872 35.906 20.017 1.00 0.71 C ATOM 298 C PRO A 20 -26.247 35.976 19.345 1.00 0.66 C ATOM 299 O PRO A 20 -26.384 35.719 18.163 1.00 0.61 O ATOM 300 CB PRO A 20 -24.097 37.194 19.779 1.00 0.81 C ATOM 301 CG PRO A 20 -23.300 36.915 18.563 1.00 0.80 C ATOM 302 CD PRO A 20 -22.936 35.463 18.634 1.00 0.74 C ATOM 0 HA PRO A 20 -25.039 35.721 21.078 1.00 0.71 H new ATOM 0 HB2 PRO A 20 -24.767 38.041 19.631 1.00 0.81 H new ATOM 0 HB3 PRO A 20 -23.458 37.437 20.628 1.00 0.81 H new ATOM 0 HG2 PRO A 20 -23.874 37.130 17.662 1.00 0.80 H new ATOM 0 HG3 PRO A 20 -22.408 37.540 18.529 1.00 0.80 H new ATOM 0 HD2 PRO A 20 -22.826 35.032 17.639 1.00 0.74 H new ATOM 0 HD3 PRO A 20 -21.988 35.316 19.152 1.00 0.74 H new ATOM 325 N LYS A 22 -28.952 34.005 19.388 1.00 0.59 N ATOM 326 CA LYS A 22 -29.291 32.720 18.690 1.00 0.54 C ATOM 327 C LYS A 22 -30.811 32.611 18.465 1.00 0.52 C ATOM 328 O LYS A 22 -31.488 31.792 19.057 1.00 0.58 O ATOM 329 CB LYS A 22 -28.778 31.605 19.618 1.00 0.64 C ATOM 330 CG LYS A 22 -29.476 31.681 20.984 1.00 0.73 C ATOM 331 CD LYS A 22 -28.424 31.699 22.099 1.00 0.84 C ATOM 332 CE LYS A 22 -28.139 30.267 22.565 1.00 1.24 C ATOM 333 NZ LYS A 22 -29.025 30.060 23.749 1.00 1.35 N ATOM 0 HA LYS A 22 -28.833 32.655 17.703 1.00 0.54 H new ATOM 0 HB2 LYS A 22 -28.961 30.632 19.163 1.00 0.64 H new ATOM 0 HB3 LYS A 22 -27.700 31.699 19.748 1.00 0.64 H new ATOM 0 HG2 LYS A 22 -30.094 32.577 21.039 1.00 0.73 H new ATOM 0 HG3 LYS A 22 -30.141 30.827 21.112 1.00 0.73 H new ATOM 0 HD2 LYS A 22 -27.506 32.164 21.739 1.00 0.84 H new ATOM 0 HD3 LYS A 22 -28.778 32.300 22.936 1.00 0.84 H new ATOM 0 HE2 LYS A 22 -28.358 29.545 21.778 1.00 1.24 H new ATOM 0 HE3 LYS A 22 -27.090 30.140 22.831 1.00 1.24 H new ATOM 0 HZ1 LYS A 22 -28.885 29.100 24.123 1.00 1.35 H new ATOM 0 HZ2 LYS A 22 -28.789 30.756 24.485 1.00 1.35 H new ATOM 0 HZ3 LYS A 22 -30.018 30.180 23.465 1.00 1.35 H new ATOM 347 N THR A 23 -31.345 33.446 17.611 1.00 0.49 N ATOM 348 CA THR A 23 -32.818 33.422 17.334 1.00 0.50 C ATOM 349 C THR A 23 -33.107 33.317 15.824 1.00 0.45 C ATOM 350 O THR A 23 -34.246 33.379 15.403 1.00 0.48 O ATOM 351 CB THR A 23 -33.325 34.757 17.893 1.00 0.61 C ATOM 352 OG1 THR A 23 -34.732 34.693 18.083 1.00 0.70 O ATOM 353 CG2 THR A 23 -32.993 35.894 16.924 1.00 0.67 C ATOM 0 H THR A 23 -30.822 34.149 17.089 1.00 0.49 H new ATOM 0 HA THR A 23 -33.307 32.560 17.788 1.00 0.50 H new ATOM 0 HB THR A 23 -32.836 34.948 18.848 1.00 0.61 H new ATOM 0 HG1 THR A 23 -35.155 35.467 17.657 1.00 0.70 H new ATOM 0 HG21 THR A 23 -33.358 36.837 17.331 1.00 0.67 H new ATOM 0 HG22 THR A 23 -31.913 35.951 16.787 1.00 0.67 H new ATOM 0 HG23 THR A 23 -33.471 35.704 15.963 1.00 0.67 H new ATOM 361 N CYS A 24 -32.091 33.169 15.010 1.00 0.42 N ATOM 362 CA CYS A 24 -32.311 33.078 13.532 1.00 0.41 C ATOM 363 C CYS A 24 -32.871 31.703 13.130 1.00 0.32 C ATOM 364 O CYS A 24 -33.946 31.615 12.571 1.00 0.37 O ATOM 365 CB CYS A 24 -30.930 33.292 12.909 1.00 0.43 C ATOM 366 SG CYS A 24 -30.462 35.035 13.056 1.00 0.64 S ATOM 0 H CYS A 24 -31.117 33.107 15.305 1.00 0.42 H new ATOM 0 HA CYS A 24 -33.039 33.815 13.193 1.00 0.41 H new ATOM 0 HB2 CYS A 24 -30.193 32.664 13.409 1.00 0.43 H new ATOM 0 HB3 CYS A 24 -30.943 32.996 11.860 1.00 0.43 H new ATOM 0 HG CYS A 24 -29.288 35.215 12.528 1.00 0.64 H new ATOM 372 N LEU A 25 -32.145 30.639 13.395 1.00 0.28 N ATOM 373 CA LEU A 25 -32.628 29.271 13.008 1.00 0.28 C ATOM 374 C LEU A 25 -34.027 28.998 13.567 1.00 0.31 C ATOM 375 O LEU A 25 -35.022 29.129 12.883 1.00 0.35 O ATOM 376 CB LEU A 25 -31.624 28.288 13.629 1.00 0.33 C ATOM 377 CG LEU A 25 -30.387 28.151 12.740 1.00 0.39 C ATOM 378 CD1 LEU A 25 -29.388 27.203 13.406 1.00 0.50 C ATOM 379 CD2 LEU A 25 -30.787 27.581 11.378 1.00 0.45 C ATOM 0 H LEU A 25 -31.239 30.659 13.863 1.00 0.28 H new ATOM 0 HA LEU A 25 -32.693 29.173 11.924 1.00 0.28 H new ATOM 0 HB2 LEU A 25 -31.330 28.636 14.619 1.00 0.33 H new ATOM 0 HB3 LEU A 25 -32.094 27.313 13.760 1.00 0.33 H new ATOM 0 HG LEU A 25 -29.933 29.133 12.603 1.00 0.39 H new ATOM 0 HD11 LEU A 25 -28.505 27.103 12.775 1.00 0.50 H new ATOM 0 HD12 LEU A 25 -29.097 27.605 14.377 1.00 0.50 H new ATOM 0 HD13 LEU A 25 -29.850 26.225 13.542 1.00 0.50 H new ATOM 0 HD21 LEU A 25 -29.902 27.486 10.749 1.00 0.45 H new ATOM 0 HD22 LEU A 25 -31.243 26.600 11.514 1.00 0.45 H new ATOM 0 HD23 LEU A 25 -31.502 28.250 10.899 1.00 0.45 H new ATOM 391 N LYS A 26 -34.091 28.607 14.815 1.00 0.37 N ATOM 392 CA LYS A 26 -35.398 28.297 15.473 1.00 0.45 C ATOM 393 C LYS A 26 -36.250 27.320 14.634 1.00 0.43 C ATOM 394 O LYS A 26 -37.457 27.265 14.778 1.00 0.49 O ATOM 395 CB LYS A 26 -36.095 29.652 15.613 1.00 0.53 C ATOM 396 CG LYS A 26 -36.092 30.078 17.082 1.00 0.64 C ATOM 397 CD LYS A 26 -37.284 31.000 17.351 1.00 0.75 C ATOM 398 CE LYS A 26 -36.805 32.264 18.070 1.00 0.80 C ATOM 399 NZ LYS A 26 -36.400 33.204 16.984 1.00 0.69 N ATOM 0 H LYS A 26 -33.277 28.487 15.417 1.00 0.37 H new ATOM 0 HA LYS A 26 -35.254 27.802 16.433 1.00 0.45 H new ATOM 0 HB2 LYS A 26 -35.585 30.400 15.006 1.00 0.53 H new ATOM 0 HB3 LYS A 26 -37.119 29.586 15.245 1.00 0.53 H new ATOM 0 HG2 LYS A 26 -36.146 29.200 17.726 1.00 0.64 H new ATOM 0 HG3 LYS A 26 -35.161 30.592 17.320 1.00 0.64 H new ATOM 0 HD2 LYS A 26 -37.770 31.266 16.412 1.00 0.75 H new ATOM 0 HD3 LYS A 26 -38.026 30.483 17.959 1.00 0.75 H new ATOM 0 HE2 LYS A 26 -37.597 32.691 18.685 1.00 0.80 H new ATOM 0 HE3 LYS A 26 -35.969 32.046 18.734 1.00 0.80 H new ATOM 0 HZ1 LYS A 26 -35.805 33.958 17.382 1.00 0.69 H new ATOM 0 HZ2 LYS A 26 -35.864 32.686 16.259 1.00 0.69 H new ATOM 0 HZ3 LYS A 26 -37.249 33.624 16.554 1.00 0.69 H new ATOM 413 N GLU A 27 -35.632 26.547 13.767 1.00 0.39 N ATOM 414 CA GLU A 27 -36.403 25.578 12.926 1.00 0.44 C ATOM 415 C GLU A 27 -35.575 24.301 12.704 1.00 0.52 C ATOM 416 O GLU A 27 -35.330 23.895 11.584 1.00 0.60 O ATOM 417 CB GLU A 27 -36.641 26.311 11.600 1.00 0.44 C ATOM 418 CG GLU A 27 -37.898 27.184 11.705 1.00 0.45 C ATOM 419 CD GLU A 27 -38.688 27.116 10.394 1.00 0.52 C ATOM 420 OE1 GLU A 27 -38.427 27.931 9.523 1.00 0.74 O ATOM 421 OE2 GLU A 27 -39.544 26.255 10.284 1.00 0.88 O ATOM 0 H GLU A 27 -34.625 26.548 13.608 1.00 0.39 H new ATOM 0 HA GLU A 27 -37.339 25.271 13.392 1.00 0.44 H new ATOM 0 HB2 GLU A 27 -35.777 26.930 11.356 1.00 0.44 H new ATOM 0 HB3 GLU A 27 -36.755 25.590 10.791 1.00 0.44 H new ATOM 0 HG2 GLU A 27 -38.520 26.844 12.533 1.00 0.45 H new ATOM 0 HG3 GLU A 27 -37.619 28.216 11.919 1.00 0.45 H new ATOM 428 N GLU A 28 -35.144 23.667 13.775 1.00 0.58 N ATOM 429 CA GLU A 28 -34.327 22.413 13.661 1.00 0.69 C ATOM 430 C GLU A 28 -33.142 22.618 12.701 1.00 0.71 C ATOM 431 O GLU A 28 -33.045 21.979 11.669 1.00 0.84 O ATOM 432 CB GLU A 28 -35.298 21.350 13.134 1.00 0.77 C ATOM 433 CG GLU A 28 -35.753 20.454 14.295 1.00 0.90 C ATOM 434 CD GLU A 28 -34.676 19.408 14.596 1.00 1.10 C ATOM 435 OE1 GLU A 28 -33.762 19.725 15.341 1.00 1.35 O ATOM 436 OE2 GLU A 28 -34.785 18.308 14.081 1.00 1.30 O ATOM 0 H GLU A 28 -35.326 23.970 14.732 1.00 0.58 H new ATOM 0 HA GLU A 28 -33.891 22.118 14.615 1.00 0.69 H new ATOM 0 HB2 GLU A 28 -36.160 21.828 12.669 1.00 0.77 H new ATOM 0 HB3 GLU A 28 -34.814 20.749 12.364 1.00 0.77 H new ATOM 0 HG2 GLU A 28 -35.942 21.060 15.181 1.00 0.90 H new ATOM 0 HG3 GLU A 28 -36.691 19.961 14.040 1.00 0.90 H new