USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 30 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 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-0.29) USER MOD Single : A 23 ASN : amide:sc=-0.00115 X(o=-0.0012,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00486) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.358 -1.306 -1.529 1.00 0.00 N ATOM 199 CA TYR A 19 -0.963 -2.630 -1.841 1.00 0.00 C ATOM 200 C TYR A 19 -2.198 -2.895 -0.941 1.00 0.00 C ATOM 201 O TYR A 19 -3.222 -3.316 -1.451 1.00 0.00 O ATOM 202 CB TYR A 19 0.083 -3.721 -1.612 1.00 0.00 C ATOM 203 CG TYR A 19 -0.005 -5.001 -2.443 1.00 0.00 C ATOM 204 CD1 TYR A 19 -1.157 -5.320 -3.194 1.00 0.00 C ATOM 205 CD2 TYR A 19 1.147 -5.831 -2.445 1.00 0.00 C ATOM 206 CE1 TYR A 19 -1.157 -6.491 -3.973 1.00 0.00 C ATOM 207 CE2 TYR A 19 1.137 -7.004 -3.215 1.00 0.00 C ATOM 208 CZ TYR A 19 -0.015 -7.318 -3.975 1.00 0.00 C ATOM 209 OH TYR A 19 -0.039 -8.437 -4.724 1.00 0.00 O ATOM 0 HA TYR A 19 -1.289 -2.635 -2.881 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.065 -3.280 -1.785 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.041 -4.005 -0.560 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.024 -4.676 -3.171 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.017 -5.564 -1.863 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.022 -6.754 -4.563 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.996 -7.658 -3.228 1.00 0.00 H new ATOM 0 HH TYR A 19 0.814 -8.911 -4.632 1.00 0.00 H new ATOM 212 N HIS A 20 -2.106 -2.512 0.338 1.00 0.00 N ATOM 213 CA HIS A 20 -3.288 -2.592 1.249 1.00 0.00 C ATOM 214 C HIS A 20 -4.301 -1.459 1.014 1.00 0.00 C ATOM 215 O HIS A 20 -5.446 -1.543 1.432 1.00 0.00 O ATOM 216 CB HIS A 20 -2.894 -2.751 2.727 1.00 0.00 C ATOM 217 CG HIS A 20 -2.463 -1.523 3.589 1.00 0.00 C ATOM 218 ND1 HIS A 20 -1.735 -1.590 4.668 1.00 0.00 N ATOM 219 CD2 HIS A 20 -2.906 -0.265 3.490 1.00 0.00 C ATOM 220 CE1 HIS A 20 -1.696 -0.400 5.262 1.00 0.00 C ATOM 221 NE2 HIS A 20 -2.394 0.440 4.485 1.00 0.00 N ATOM 0 H HIS A 20 -1.256 -2.151 0.771 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.808 -3.512 0.983 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.741 -3.213 3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.073 -3.467 2.762 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.570 0.112 2.726 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.199 -0.158 6.190 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.510 1.442 4.634 1.00 0.00 H new ATOM 225 N LEU A 21 -3.873 -0.445 0.250 1.00 0.00 N ATOM 226 CA LEU A 21 -4.626 0.782 -0.059 1.00 0.00 C ATOM 227 C LEU A 21 -5.700 0.509 -1.117 1.00 0.00 C ATOM 228 O LEU A 21 -6.869 0.621 -0.781 1.00 0.00 O ATOM 229 CB LEU A 21 -3.658 1.896 -0.481 1.00 0.00 C ATOM 230 CG LEU A 21 -4.352 3.168 -0.969 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.928 3.991 0.196 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.391 3.991 -1.819 1.00 0.00 C ATOM 0 H LEU A 21 -2.953 -0.456 -0.190 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.148 1.120 0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.016 2.145 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.010 1.520 -1.273 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.200 2.878 -1.589 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.412 4.886 -0.195 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.658 3.391 0.739 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.122 4.280 0.871 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.893 4.895 -2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.520 4.263 -1.223 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.072 3.403 -2.680 1.00 0.00 H new ATOM 234 N GLU A 22 -5.289 -0.020 -2.267 1.00 0.00 N ATOM 235 CA GLU A 22 -6.251 -0.453 -3.309 1.00 0.00 C ATOM 236 C GLU A 22 -7.306 -1.467 -2.785 1.00 0.00 C ATOM 237 O GLU A 22 -8.445 -1.464 -3.255 1.00 0.00 O ATOM 238 CB GLU A 22 -5.557 -1.025 -4.544 1.00 0.00 C ATOM 239 CG GLU A 22 -5.126 0.069 -5.530 1.00 0.00 C ATOM 240 CD GLU A 22 -3.677 0.503 -5.307 1.00 0.00 C ATOM 241 OE1 GLU A 22 -3.374 1.433 -4.568 1.00 0.00 O ATOM 242 OE2 GLU A 22 -2.742 -0.214 -5.965 1.00 0.00 O ATOM 0 H GLU A 22 -4.309 -0.163 -2.511 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.777 0.458 -3.596 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.682 -1.597 -4.234 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.230 -1.720 -5.047 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.242 -0.296 -6.550 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.783 0.932 -5.424 1.00 0.00 H new ATOM 245 N ASN A 23 -6.925 -2.187 -1.736 1.00 0.00 N ATOM 246 CA ASN A 23 -7.824 -3.114 -1.028 1.00 0.00 C ATOM 247 C ASN A 23 -8.721 -2.384 -0.007 1.00 0.00 C ATOM 248 O ASN A 23 -9.942 -2.557 -0.026 1.00 0.00 O ATOM 249 CB ASN A 23 -6.988 -4.205 -0.358 1.00 0.00 C ATOM 250 CG ASN A 23 -7.822 -5.470 -0.159 1.00 0.00 C ATOM 251 OD1 ASN A 23 -7.767 -6.419 -0.926 1.00 0.00 O ATOM 252 ND2 ASN A 23 -8.654 -5.500 0.872 1.00 0.00 N ATOM 0 H ASN A 23 -5.983 -2.150 -1.345 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.498 -3.570 -1.753 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.115 -4.430 -0.970 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.619 -3.850 0.604 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.248 -6.315 1.025 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.701 -4.708 1.513 1.00 0.00 H new ATOM 256 N GLU A 24 -8.135 -1.563 0.866 1.00 0.00 N ATOM 257 CA GLU A 24 -8.895 -0.783 1.870 1.00 0.00 C ATOM 258 C GLU A 24 -9.884 0.202 1.217 1.00 0.00 C ATOM 259 O GLU A 24 -11.059 0.154 1.537 1.00 0.00 O ATOM 260 CB GLU A 24 -8.002 -0.082 2.918 1.00 0.00 C ATOM 261 CG GLU A 24 -7.274 1.166 2.417 1.00 0.00 C ATOM 262 CD GLU A 24 -6.491 1.917 3.485 1.00 0.00 C ATOM 263 OE1 GLU A 24 -5.289 2.088 3.421 1.00 0.00 O ATOM 264 OE2 GLU A 24 -7.229 2.535 4.440 1.00 0.00 O ATOM 0 H GLU A 24 -7.127 -1.414 0.905 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.480 -1.520 2.421 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.620 0.195 3.772 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.261 -0.796 3.278 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.589 0.875 1.620 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.005 1.844 1.977 1.00 0.00 H new ATOM 267 N VAL A 25 -9.415 0.932 0.198 1.00 0.00 N ATOM 268 CA VAL A 25 -10.209 1.857 -0.640 1.00 0.00 C ATOM 269 C VAL A 25 -11.469 1.167 -1.182 1.00 0.00 C ATOM 270 O VAL A 25 -12.525 1.775 -1.155 1.00 0.00 O ATOM 271 CB VAL A 25 -9.357 2.498 -1.764 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.160 3.363 -2.735 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.289 3.406 -1.151 1.00 0.00 C ATOM 0 H VAL A 25 -8.435 0.898 -0.081 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.540 2.678 -0.004 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.933 1.659 -2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.493 3.776 -3.492 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.924 2.754 -3.218 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.636 4.177 -2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.693 3.854 -1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.770 4.193 -0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.642 2.818 -0.499 1.00 0.00 H new ATOM 275 N ALA A 26 -11.356 -0.131 -1.477 1.00 0.00 N ATOM 276 CA ALA A 26 -12.499 -0.972 -1.866 1.00 0.00 C ATOM 277 C ALA A 26 -13.552 -1.039 -0.736 1.00 0.00 C ATOM 278 O ALA A 26 -14.511 -0.283 -0.798 1.00 0.00 O ATOM 279 CB ALA A 26 -12.038 -2.347 -2.344 1.00 0.00 C ATOM 0 H ALA A 26 -10.468 -0.633 -1.454 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.995 -0.507 -2.718 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.906 -2.945 -2.624 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.383 -2.231 -3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.496 -2.848 -1.542 1.00 0.00 H new ATOM 281 N ARG A 27 -13.216 -1.686 0.377 1.00 0.00 N ATOM 282 CA ARG A 27 -14.079 -1.732 1.583 1.00 0.00 C ATOM 283 C ARG A 27 -14.574 -0.333 2.062 1.00 0.00 C ATOM 284 O ARG A 27 -15.738 -0.159 2.377 1.00 0.00 O ATOM 285 CB ARG A 27 -13.359 -2.528 2.684 1.00 0.00 C ATOM 286 CG ARG A 27 -14.038 -2.498 4.058 1.00 0.00 C ATOM 287 CD ARG A 27 -15.495 -2.990 4.046 1.00 0.00 C ATOM 288 NE ARG A 27 -15.594 -4.459 3.899 1.00 0.00 N ATOM 289 CZ ARG A 27 -15.288 -5.340 4.853 1.00 0.00 C ATOM 290 NH1 ARG A 27 -15.038 -4.940 6.098 1.00 0.00 N ATOM 291 NH2 ARG A 27 -14.985 -6.584 4.525 1.00 0.00 N ATOM 0 H ARG A 27 -12.340 -2.198 0.481 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.001 -2.249 1.318 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -13.271 -3.566 2.362 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.346 -2.140 2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.463 -3.114 4.750 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -14.013 -1.478 4.442 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -15.986 -2.686 4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -16.031 -2.509 3.228 1.00 0.00 H new ATOM 0 HE ARG A 27 -15.920 -4.824 3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -15.079 -3.948 6.333 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -14.805 -5.625 6.817 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.986 -6.868 3.545 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -14.751 -7.260 5.252 1.00 0.00 H new ATOM 298 N LEU A 28 -13.687 0.645 1.972 1.00 0.00 N ATOM 299 CA LEU A 28 -13.964 2.067 2.259 1.00 0.00 C ATOM 300 C LEU A 28 -15.057 2.640 1.320 1.00 0.00 C ATOM 301 O LEU A 28 -16.166 2.890 1.758 1.00 0.00 O ATOM 302 CB LEU A 28 -12.616 2.791 2.181 1.00 0.00 C ATOM 303 CG LEU A 28 -12.682 4.307 1.979 1.00 0.00 C ATOM 304 CD1 LEU A 28 -13.166 5.013 3.256 1.00 0.00 C ATOM 305 CD2 LEU A 28 -11.329 4.863 1.563 1.00 0.00 C ATOM 0 H LEU A 28 -12.721 0.479 1.690 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.388 2.208 3.253 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.064 2.590 3.099 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.041 2.359 1.362 1.00 0.00 H new ATOM 0 HG LEU A 28 -13.398 4.499 1.180 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -13.204 6.089 3.085 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -14.161 4.652 3.517 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -12.477 4.799 4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -11.405 5.942 1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.593 4.646 2.337 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.018 4.400 0.627 1.00 0.00 H new ATOM 307 N LYS A 29 -14.768 2.717 0.026 1.00 0.00 N ATOM 308 CA LYS A 29 -15.727 3.260 -0.956 1.00 0.00 C ATOM 309 C LYS A 29 -17.002 2.391 -1.115 1.00 0.00 C ATOM 310 O LYS A 29 -18.065 2.905 -1.440 1.00 0.00 O ATOM 311 CB LYS A 29 -15.020 3.669 -2.258 1.00 0.00 C ATOM 312 CG LYS A 29 -15.298 2.854 -3.536 1.00 0.00 C ATOM 313 CD LYS A 29 -14.790 1.417 -3.424 1.00 0.00 C ATOM 314 CE LYS A 29 -14.760 0.632 -4.741 1.00 0.00 C ATOM 315 NZ LYS A 29 -16.104 0.373 -5.271 1.00 0.00 N ATOM 0 H LYS A 29 -13.881 2.413 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.131 4.190 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -15.281 4.707 -2.464 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.946 3.641 -2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -16.370 2.845 -3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.822 3.341 -4.387 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.783 1.436 -3.007 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.419 0.880 -2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.183 1.189 -5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.246 -0.316 -4.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.029 -0.160 -6.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.649 -0.182 -4.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.587 1.277 -5.448 1.00 0.00 H new ATOM 320 N LYS A 30 -16.897 1.131 -0.716 1.00 0.00 N ATOM 321 CA LYS A 30 -18.029 0.174 -0.623 1.00 0.00 C ATOM 322 C LYS A 30 -19.163 0.698 0.288 1.00 0.00 C ATOM 323 O LYS A 30 -20.333 0.547 -0.044 1.00 0.00 O ATOM 324 CB LYS A 30 -17.413 -1.168 -0.196 1.00 0.00 C ATOM 325 CG LYS A 30 -18.253 -2.245 0.483 1.00 0.00 C ATOM 326 CD LYS A 30 -18.485 -1.930 1.965 1.00 0.00 C ATOM 327 CE LYS A 30 -18.849 -3.148 2.821 1.00 0.00 C ATOM 328 NZ LYS A 30 -20.069 -3.795 2.344 1.00 0.00 N ATOM 0 H LYS A 30 -16.006 0.720 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.539 0.043 -1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.981 -1.618 -1.090 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.586 -0.939 0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -19.213 -2.333 -0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.754 -3.209 0.389 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.584 -1.471 2.372 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -19.283 -1.192 2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.027 -3.863 2.805 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.982 -2.838 3.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.304 -4.594 2.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.851 -3.109 2.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.922 -4.142 1.375 1.00 0.00 H new