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= -3.86! C(o=-3.9!,f=-13!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= 1.16 (180deg=0.903) 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+ -155:sc= 2.12 (180deg=-0.0594) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.468 31.916 10.614 1.00 0.23 N ATOM 240 CA GLY A 16 -28.791 30.744 11.480 1.00 0.21 C ATOM 241 C GLY A 16 -28.490 31.094 12.939 1.00 0.20 C ATOM 242 O GLY A 16 -28.513 32.247 13.328 1.00 0.27 O ATOM 0 HA2 GLY A 16 -29.841 30.473 11.368 1.00 0.21 H new ATOM 0 HA3 GLY A 16 -28.204 29.878 11.173 1.00 0.21 H new ATOM 246 N ASN A 17 -28.201 30.110 13.751 1.00 0.20 N ATOM 247 CA ASN A 17 -27.894 30.395 15.185 1.00 0.20 C ATOM 248 C ASN A 17 -26.452 30.900 15.328 1.00 0.21 C ATOM 249 O ASN A 17 -25.510 30.129 15.319 1.00 0.30 O ATOM 250 CB ASN A 17 -28.071 29.056 15.915 1.00 0.23 C ATOM 251 CG ASN A 17 -29.107 29.200 17.034 1.00 0.25 C ATOM 252 OD1 ASN A 17 -29.981 30.042 16.969 1.00 0.31 O ATOM 253 ND2 ASN A 17 -29.055 28.401 18.063 1.00 0.38 N ATOM 0 H ASN A 17 -28.164 29.126 13.485 1.00 0.20 H new ATOM 0 HA ASN A 17 -28.545 31.167 15.596 1.00 0.20 H new ATOM 0 HB2 ASN A 17 -28.390 28.288 15.210 1.00 0.23 H new ATOM 0 HB3 ASN A 17 -27.117 28.731 16.331 1.00 0.23 H new ATOM 0 HD21 ASN A 17 -29.746 28.484 18.809 1.00 0.38 H new ATOM 0 HD22 ASN A 17 -28.323 27.693 18.122 1.00 0.38 H new ATOM 260 N LYS A 18 -26.274 32.189 15.464 1.00 0.23 N ATOM 261 CA LYS A 18 -24.893 32.751 15.618 1.00 0.26 C ATOM 262 C LYS A 18 -24.382 32.486 17.044 1.00 0.29 C ATOM 263 O LYS A 18 -25.068 31.871 17.843 1.00 0.33 O ATOM 264 CB LYS A 18 -25.049 34.260 15.369 1.00 0.29 C ATOM 265 CG LYS A 18 -24.886 34.564 13.873 1.00 0.35 C ATOM 266 CD LYS A 18 -23.473 35.090 13.599 1.00 0.38 C ATOM 267 CE LYS A 18 -23.349 36.530 14.111 1.00 0.49 C ATOM 268 NZ LYS A 18 -21.955 36.945 13.773 1.00 0.75 N ATOM 0 H LYS A 18 -27.025 32.880 15.475 1.00 0.23 H new ATOM 0 HA LYS A 18 -24.177 32.301 14.931 1.00 0.26 H new ATOM 0 HB2 LYS A 18 -26.028 34.594 15.712 1.00 0.29 H new ATOM 0 HB3 LYS A 18 -24.305 34.811 15.944 1.00 0.29 H new ATOM 0 HG2 LYS A 18 -25.068 33.663 13.288 1.00 0.35 H new ATOM 0 HG3 LYS A 18 -25.625 35.302 13.560 1.00 0.35 H new ATOM 0 HD2 LYS A 18 -22.736 34.454 14.090 1.00 0.38 H new ATOM 0 HD3 LYS A 18 -23.262 35.054 12.530 1.00 0.38 H new ATOM 0 HE2 LYS A 18 -24.081 37.182 13.634 1.00 0.49 H new ATOM 0 HE3 LYS A 18 -23.527 36.583 15.185 1.00 0.49 H new ATOM 0 HZ1 LYS A 18 -21.796 37.922 14.093 1.00 0.75 H new ATOM 0 HZ2 LYS A 18 -21.280 36.311 14.246 1.00 0.75 H new ATOM 0 HZ3 LYS A 18 -21.817 36.892 12.744 1.00 0.75 H new ATOM 282 N PRO A 19 -23.192 32.961 17.332 1.00 0.33 N ATOM 283 CA PRO A 19 -22.672 32.733 18.706 1.00 0.39 C ATOM 284 C PRO A 19 -23.458 33.548 19.769 1.00 0.39 C ATOM 285 O PRO A 19 -23.575 33.100 20.894 1.00 0.45 O ATOM 286 CB PRO A 19 -21.183 33.088 18.612 1.00 0.47 C ATOM 287 CG PRO A 19 -21.055 33.974 17.424 1.00 0.45 C ATOM 288 CD PRO A 19 -22.163 33.591 16.481 1.00 0.37 C ATOM 0 HA PRO A 19 -22.802 31.706 19.046 1.00 0.39 H new ATOM 0 HB2 PRO A 19 -20.843 33.594 19.516 1.00 0.47 H new ATOM 0 HB3 PRO A 19 -20.573 32.192 18.500 1.00 0.47 H new ATOM 0 HG2 PRO A 19 -21.136 35.022 17.712 1.00 0.45 H new ATOM 0 HG3 PRO A 19 -20.082 33.848 16.950 1.00 0.45 H new ATOM 0 HD2 PRO A 19 -22.560 34.464 15.964 1.00 0.37 H new ATOM 0 HD3 PRO A 19 -21.808 32.901 15.715 1.00 0.37 H new ATOM 296 N PRO A 20 -24.024 34.680 19.375 1.00 0.36 N ATOM 297 CA PRO A 20 -24.844 35.451 20.362 1.00 0.39 C ATOM 298 C PRO A 20 -26.243 35.731 19.788 1.00 0.35 C ATOM 299 O PRO A 20 -26.475 35.594 18.601 1.00 0.31 O ATOM 300 CB PRO A 20 -24.086 36.758 20.554 1.00 0.48 C ATOM 301 CG PRO A 20 -23.326 36.930 19.295 1.00 0.48 C ATOM 302 CD PRO A 20 -22.976 35.552 18.821 1.00 0.43 C ATOM 0 HA PRO A 20 -24.984 34.909 21.297 1.00 0.39 H new ATOM 0 HB2 PRO A 20 -24.767 37.592 20.724 1.00 0.48 H new ATOM 0 HB3 PRO A 20 -23.421 36.709 21.416 1.00 0.48 H new ATOM 0 HG2 PRO A 20 -23.922 37.457 18.550 1.00 0.48 H new ATOM 0 HG3 PRO A 20 -22.427 37.523 19.462 1.00 0.48 H new ATOM 0 HD2 PRO A 20 -22.956 35.502 17.732 1.00 0.43 H new ATOM 0 HD3 PRO A 20 -21.988 35.253 19.172 1.00 0.43 H new ATOM 325 N LYS A 22 -28.987 34.139 19.525 1.00 0.32 N ATOM 326 CA LYS A 22 -29.476 33.055 18.615 1.00 0.31 C ATOM 327 C LYS A 22 -30.981 33.225 18.358 1.00 0.28 C ATOM 328 O LYS A 22 -31.808 32.871 19.177 1.00 0.35 O ATOM 329 CB LYS A 22 -29.190 31.747 19.367 1.00 0.39 C ATOM 330 CG LYS A 22 -27.726 31.340 19.158 1.00 0.47 C ATOM 331 CD LYS A 22 -27.055 31.106 20.516 1.00 0.49 C ATOM 332 CE LYS A 22 -26.119 29.894 20.429 1.00 0.41 C ATOM 333 NZ LYS A 22 -24.801 30.447 20.000 1.00 0.59 N ATOM 0 HA LYS A 22 -28.987 33.073 17.641 1.00 0.31 H new ATOM 0 HB2 LYS A 22 -29.394 31.875 20.430 1.00 0.39 H new ATOM 0 HB3 LYS A 22 -29.852 30.958 19.009 1.00 0.39 H new ATOM 0 HG2 LYS A 22 -27.673 30.434 18.555 1.00 0.47 H new ATOM 0 HG3 LYS A 22 -27.197 32.119 18.610 1.00 0.47 H new ATOM 0 HD2 LYS A 22 -26.492 31.991 20.812 1.00 0.49 H new ATOM 0 HD3 LYS A 22 -27.812 30.939 21.282 1.00 0.49 H new ATOM 0 HE2 LYS A 22 -26.039 29.388 21.391 1.00 0.41 H new ATOM 0 HE3 LYS A 22 -26.490 29.161 19.713 1.00 0.41 H new ATOM 0 HZ1 LYS A 22 -24.082 29.696 20.033 1.00 0.59 H new ATOM 0 HZ2 LYS A 22 -24.877 30.811 19.029 1.00 0.59 H new ATOM 0 HZ3 LYS A 22 -24.524 31.220 20.639 1.00 0.59 H new ATOM 347 N THR A 23 -31.331 33.792 17.231 1.00 0.24 N ATOM 348 CA THR A 23 -32.779 34.023 16.914 1.00 0.28 C ATOM 349 C THR A 23 -33.216 33.254 15.655 1.00 0.25 C ATOM 350 O THR A 23 -34.329 32.766 15.583 1.00 0.30 O ATOM 351 CB THR A 23 -32.893 35.535 16.678 1.00 0.36 C ATOM 352 OG1 THR A 23 -32.414 36.234 17.821 1.00 0.68 O ATOM 353 CG2 THR A 23 -34.354 35.910 16.433 1.00 0.54 C ATOM 0 H THR A 23 -30.677 34.106 16.514 1.00 0.24 H new ATOM 0 HA THR A 23 -33.422 33.672 17.721 1.00 0.28 H new ATOM 0 HB THR A 23 -32.297 35.807 15.807 1.00 0.36 H new ATOM 0 HG1 THR A 23 -32.486 37.199 17.668 1.00 0.68 H new ATOM 0 HG21 THR A 23 -34.431 36.984 16.266 1.00 0.54 H new ATOM 0 HG22 THR A 23 -34.724 35.379 15.556 1.00 0.54 H new ATOM 0 HG23 THR A 23 -34.951 35.634 17.302 1.00 0.54 H new ATOM 361 N CYS A 24 -32.364 33.148 14.659 1.00 0.24 N ATOM 362 CA CYS A 24 -32.759 32.418 13.408 1.00 0.24 C ATOM 363 C CYS A 24 -33.087 30.954 13.727 1.00 0.23 C ATOM 364 O CYS A 24 -34.181 30.484 13.469 1.00 0.27 O ATOM 365 CB CYS A 24 -31.548 32.510 12.481 1.00 0.26 C ATOM 366 SG CYS A 24 -31.441 34.180 11.788 1.00 0.34 S ATOM 0 H CYS A 24 -31.419 33.532 14.658 1.00 0.24 H new ATOM 0 HA CYS A 24 -33.649 32.849 12.949 1.00 0.24 H new ATOM 0 HB2 CYS A 24 -30.637 32.274 13.031 1.00 0.26 H new ATOM 0 HB3 CYS A 24 -31.634 31.777 11.679 1.00 0.26 H new ATOM 0 HG CYS A 24 -30.409 34.258 11.001 1.00 0.34 H new ATOM 372 N LEU A 25 -32.151 30.234 14.289 1.00 0.23 N ATOM 373 CA LEU A 25 -32.411 28.807 14.635 1.00 0.24 C ATOM 374 C LEU A 25 -33.195 28.724 15.943 1.00 0.26 C ATOM 375 O LEU A 25 -34.357 28.382 15.955 1.00 0.29 O ATOM 376 CB LEU A 25 -31.030 28.174 14.823 1.00 0.27 C ATOM 377 CG LEU A 25 -30.723 27.221 13.671 1.00 0.27 C ATOM 378 CD1 LEU A 25 -29.369 26.558 13.919 1.00 0.35 C ATOM 379 CD2 LEU A 25 -31.807 26.142 13.593 1.00 0.29 C ATOM 0 H LEU A 25 -31.218 30.574 14.523 1.00 0.23 H new ATOM 0 HA LEU A 25 -32.992 28.302 13.864 1.00 0.24 H new ATOM 0 HB2 LEU A 25 -30.269 28.953 14.872 1.00 0.27 H new ATOM 0 HB3 LEU A 25 -30.996 27.634 15.769 1.00 0.27 H new ATOM 0 HG LEU A 25 -30.698 27.777 12.734 1.00 0.27 H new ATOM 0 HD11 LEU A 25 -29.143 25.875 13.100 1.00 0.35 H new ATOM 0 HD12 LEU A 25 -28.595 27.323 13.978 1.00 0.35 H new ATOM 0 HD13 LEU A 25 -29.402 26.002 14.856 1.00 0.35 H new ATOM 0 HD21 LEU A 25 -31.586 25.463 12.770 1.00 0.29 H new ATOM 0 HD22 LEU A 25 -31.832 25.583 14.528 1.00 0.29 H new ATOM 0 HD23 LEU A 25 -32.776 26.612 13.425 1.00 0.29 H new ATOM 391 N LYS A 26 -32.535 29.042 17.035 1.00 0.30 N ATOM 392 CA LYS A 26 -33.156 29.005 18.404 1.00 0.35 C ATOM 393 C LYS A 26 -34.192 27.870 18.555 1.00 0.36 C ATOM 394 O LYS A 26 -35.193 28.022 19.231 1.00 0.42 O ATOM 395 CB LYS A 26 -33.805 30.383 18.588 1.00 0.36 C ATOM 396 CG LYS A 26 -34.986 30.537 17.629 1.00 0.34 C ATOM 397 CD LYS A 26 -35.804 31.776 18.006 1.00 0.39 C ATOM 398 CE LYS A 26 -37.159 31.749 17.282 1.00 0.42 C ATOM 399 NZ LYS A 26 -36.850 31.404 15.860 1.00 0.36 N ATOM 0 H LYS A 26 -31.558 29.336 17.034 1.00 0.30 H new ATOM 0 HA LYS A 26 -32.406 28.798 19.167 1.00 0.35 H new ATOM 0 HB2 LYS A 26 -34.144 30.500 19.617 1.00 0.36 H new ATOM 0 HB3 LYS A 26 -33.071 31.167 18.403 1.00 0.36 H new ATOM 0 HG2 LYS A 26 -34.625 30.627 16.605 1.00 0.34 H new ATOM 0 HG3 LYS A 26 -35.616 29.648 17.668 1.00 0.34 H new ATOM 0 HD2 LYS A 26 -35.959 31.806 19.085 1.00 0.39 H new ATOM 0 HD3 LYS A 26 -35.256 32.679 17.737 1.00 0.39 H new ATOM 0 HE2 LYS A 26 -37.827 31.012 17.728 1.00 0.42 H new ATOM 0 HE3 LYS A 26 -37.659 32.715 17.351 1.00 0.42 H new ATOM 0 HZ1 LYS A 26 -37.604 31.768 15.243 1.00 0.36 H new ATOM 0 HZ2 LYS A 26 -35.943 31.833 15.588 1.00 0.36 H new ATOM 0 HZ3 LYS A 26 -36.789 30.371 15.759 1.00 0.36 H new ATOM 413 N GLU A 27 -33.958 26.737 17.936 1.00 0.34 N ATOM 414 CA GLU A 27 -34.922 25.600 18.042 1.00 0.37 C ATOM 415 C GLU A 27 -34.161 24.268 18.144 1.00 0.38 C ATOM 416 O GLU A 27 -34.456 23.320 17.440 1.00 0.40 O ATOM 417 CB GLU A 27 -35.751 25.675 16.754 1.00 0.37 C ATOM 418 CG GLU A 27 -36.998 26.542 16.996 1.00 0.39 C ATOM 419 CD GLU A 27 -37.192 27.528 15.838 1.00 0.38 C ATOM 420 OE1 GLU A 27 -37.323 27.077 14.712 1.00 0.42 O ATOM 421 OE2 GLU A 27 -37.212 28.721 16.096 1.00 0.38 O ATOM 0 H GLU A 27 -33.137 26.552 17.360 1.00 0.34 H new ATOM 0 HA GLU A 27 -35.552 25.660 18.929 1.00 0.37 H new ATOM 0 HB2 GLU A 27 -35.152 26.098 15.948 1.00 0.37 H new ATOM 0 HB3 GLU A 27 -36.046 24.674 16.440 1.00 0.37 H new ATOM 0 HG2 GLU A 27 -37.878 25.906 17.093 1.00 0.39 H new ATOM 0 HG3 GLU A 27 -36.894 27.088 17.934 1.00 0.39 H new ATOM 428 N GLU A 28 -33.187 24.208 19.035 1.00 0.40 N ATOM 429 CA GLU A 28 -32.362 22.965 19.252 1.00 0.43 C ATOM 430 C GLU A 28 -32.259 22.090 17.985 1.00 0.39 C ATOM 431 O GLU A 28 -32.767 20.984 17.935 1.00 0.45 O ATOM 432 CB GLU A 28 -33.052 22.213 20.403 1.00 0.54 C ATOM 433 CG GLU A 28 -34.528 21.938 20.071 1.00 0.59 C ATOM 434 CD GLU A 28 -35.222 21.322 21.287 1.00 0.93 C ATOM 435 OE1 GLU A 28 -35.079 20.125 21.483 1.00 1.39 O ATOM 436 OE2 GLU A 28 -35.882 22.057 22.001 1.00 1.37 O ATOM 0 H GLU A 28 -32.924 24.990 19.635 1.00 0.40 H new ATOM 0 HA GLU A 28 -31.330 23.222 19.493 1.00 0.43 H new ATOM 0 HB2 GLU A 28 -32.535 21.271 20.589 1.00 0.54 H new ATOM 0 HB3 GLU A 28 -32.984 22.800 21.319 1.00 0.54 H new ATOM 0 HG2 GLU A 28 -35.026 22.865 19.786 1.00 0.59 H new ATOM 0 HG3 GLU A 28 -34.600 21.263 19.218 1.00 0.59 H new