USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 125 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 13 ASN : amide:sc= -0.748 X(o=-0.75,f=-0.57) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0265 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 12 -3.906 2.372 -5.256 1.00 0.00 N ATOM 187 CA LEU A 12 -3.601 1.463 -4.097 1.00 0.00 C ATOM 188 C LEU A 12 -4.907 0.805 -3.639 1.00 0.00 C ATOM 189 O LEU A 12 -5.776 1.468 -3.097 1.00 0.00 O ATOM 190 CB LEU A 12 -3.004 2.302 -2.954 1.00 0.00 C ATOM 191 CG LEU A 12 -1.469 2.219 -2.961 1.00 0.00 C ATOM 192 CD1 LEU A 12 -0.888 2.818 -4.249 1.00 0.00 C ATOM 193 CD2 LEU A 12 -0.928 3.007 -1.768 1.00 0.00 C ATOM 0 HA LEU A 12 -2.887 0.692 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.317 3.341 -3.057 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.388 1.947 -1.997 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.178 1.170 -2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.199 2.745 -4.226 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.270 2.269 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.180 3.865 -4.327 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.161 2.956 -1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.242 4.048 -1.847 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.317 2.580 -0.843 1.00 0.00 H new ATOM 205 N ASN A 13 -5.069 -0.484 -3.887 1.00 0.00 N ATOM 206 CA ASN A 13 -6.364 -1.183 -3.504 1.00 0.00 C ATOM 207 C ASN A 13 -6.103 -2.667 -3.165 1.00 0.00 C ATOM 208 O ASN A 13 -6.295 -3.079 -2.032 1.00 0.00 O ATOM 209 CB ASN A 13 -7.417 -1.095 -4.652 1.00 0.00 C ATOM 210 CG ASN A 13 -7.155 0.113 -5.574 1.00 0.00 C ATOM 211 OD1 ASN A 13 -7.833 1.116 -5.492 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.188 0.051 -6.445 1.00 0.00 N ATOM 0 H ASN A 13 -4.372 -1.081 -4.333 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.760 -0.674 -2.625 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.393 -2.013 -5.239 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.416 -1.016 -4.224 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.001 0.845 -7.057 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.618 -0.792 -6.515 1.00 0.00 H new ATOM 219 N SER A 14 -5.676 -3.467 -4.132 1.00 0.00 N ATOM 220 CA SER A 14 -5.403 -4.929 -3.866 1.00 0.00 C ATOM 221 C SER A 14 -4.253 -5.410 -4.771 1.00 0.00 C ATOM 222 O SER A 14 -3.185 -5.723 -4.276 1.00 0.00 O ATOM 223 CB SER A 14 -6.672 -5.768 -4.107 1.00 0.00 C ATOM 224 OG SER A 14 -7.277 -5.396 -5.342 1.00 0.00 O ATOM 0 H SER A 14 -5.506 -3.168 -5.092 1.00 0.00 H new ATOM 0 HA SER A 14 -5.111 -5.054 -2.823 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.419 -6.828 -4.122 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.376 -5.620 -3.289 1.00 0.00 H new ATOM 0 HG SER A 14 -8.082 -5.936 -5.488 1.00 0.00 H new ATOM 230 N MET A 15 -4.451 -5.437 -6.089 1.00 0.00 N ATOM 231 CA MET A 15 -3.343 -5.861 -7.032 1.00 0.00 C ATOM 232 C MET A 15 -2.179 -4.843 -6.951 1.00 0.00 C ATOM 233 O MET A 15 -1.031 -5.206 -7.132 1.00 0.00 O ATOM 234 CB MET A 15 -3.869 -5.986 -8.483 1.00 0.00 C ATOM 235 CG MET A 15 -4.423 -4.646 -8.997 1.00 0.00 C ATOM 236 SD MET A 15 -5.136 -4.880 -10.644 1.00 0.00 S ATOM 237 CE MET A 15 -5.538 -3.145 -10.974 1.00 0.00 C ATOM 0 H MET A 15 -5.328 -5.185 -6.545 1.00 0.00 H new ATOM 0 HA MET A 15 -2.977 -6.843 -6.731 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.064 -6.323 -9.136 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.651 -6.744 -8.524 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.181 -4.267 -8.312 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.627 -3.902 -9.036 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.997 -3.059 -11.959 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.233 -2.782 -10.217 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.626 -2.548 -10.945 1.00 0.00 H new ATOM 247 N GLU A 16 -2.470 -3.591 -6.627 1.00 0.00 N ATOM 248 CA GLU A 16 -1.391 -2.566 -6.452 1.00 0.00 C ATOM 249 C GLU A 16 -0.997 -2.553 -4.958 1.00 0.00 C ATOM 250 O GLU A 16 0.165 -2.422 -4.631 1.00 0.00 O ATOM 251 CB GLU A 16 -1.896 -1.177 -6.852 1.00 0.00 C ATOM 252 CG GLU A 16 -2.337 -1.160 -8.327 1.00 0.00 C ATOM 253 CD GLU A 16 -3.823 -0.818 -8.416 1.00 0.00 C ATOM 254 OE1 GLU A 16 -4.623 -1.691 -8.129 1.00 0.00 O ATOM 255 OE2 GLU A 16 -4.138 0.306 -8.765 1.00 0.00 O ATOM 0 H GLU A 16 -3.417 -3.242 -6.477 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.538 -2.814 -7.084 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.733 -0.892 -6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.109 -0.440 -6.694 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.752 -0.428 -8.883 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.150 -2.132 -8.784 1.00 0.00 H new ATOM 262 N ARG A 17 -1.978 -2.711 -4.058 1.00 0.00 N ATOM 263 CA ARG A 17 -1.718 -2.737 -2.567 1.00 0.00 C ATOM 264 C ARG A 17 -0.713 -3.817 -2.194 1.00 0.00 C ATOM 265 O ARG A 17 0.122 -3.601 -1.368 1.00 0.00 O ATOM 266 CB ARG A 17 -3.035 -3.002 -1.816 1.00 0.00 C ATOM 267 CG ARG A 17 -3.533 -1.726 -1.131 1.00 0.00 C ATOM 268 CD ARG A 17 -3.009 -1.676 0.308 1.00 0.00 C ATOM 269 NE ARG A 17 -4.054 -2.206 1.241 1.00 0.00 N ATOM 270 CZ ARG A 17 -4.116 -3.483 1.520 1.00 0.00 C ATOM 271 NH1 ARG A 17 -4.758 -4.298 0.717 1.00 0.00 N ATOM 272 NH2 ARG A 17 -3.545 -3.939 2.608 1.00 0.00 N ATOM 0 H ARG A 17 -2.960 -2.824 -4.310 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.307 -1.768 -2.285 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.790 -3.365 -2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.885 -3.785 -1.073 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.194 -0.849 -1.683 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.623 -1.702 -1.133 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.097 -2.266 0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.752 -0.651 0.577 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.725 -1.564 1.664 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.208 -3.936 -0.124 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.807 -5.294 0.933 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.055 -3.299 3.233 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.591 -4.934 2.830 1.00 0.00 H new ATOM 286 N VAL A 18 -0.799 -4.951 -2.808 1.00 0.00 N ATOM 287 CA VAL A 18 0.160 -6.092 -2.531 1.00 0.00 C ATOM 288 C VAL A 18 1.624 -5.644 -2.782 1.00 0.00 C ATOM 289 O VAL A 18 2.495 -5.870 -1.960 1.00 0.00 O ATOM 290 CB VAL A 18 -0.225 -7.283 -3.432 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.189 -6.836 -4.888 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.740 -8.458 -3.235 1.00 0.00 C ATOM 0 H VAL A 18 -1.506 -5.161 -3.513 1.00 0.00 H new ATOM 0 HA VAL A 18 0.091 -6.395 -1.486 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.227 -7.615 -3.162 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.460 -7.672 -5.532 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.897 -6.020 -5.036 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.815 -6.495 -5.139 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.445 -9.284 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.753 -8.143 -3.487 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.709 -8.783 -2.195 1.00 0.00 H new ATOM 302 N GLU A 19 1.858 -4.970 -3.885 1.00 0.00 N ATOM 303 CA GLU A 19 3.229 -4.429 -4.223 1.00 0.00 C ATOM 304 C GLU A 19 3.516 -3.224 -3.321 1.00 0.00 C ATOM 305 O GLU A 19 4.624 -3.028 -2.853 1.00 0.00 O ATOM 306 CB GLU A 19 3.280 -4.023 -5.711 1.00 0.00 C ATOM 307 CG GLU A 19 4.715 -3.637 -6.126 1.00 0.00 C ATOM 308 CD GLU A 19 5.687 -4.798 -5.867 1.00 0.00 C ATOM 309 OE1 GLU A 19 5.673 -5.747 -6.635 1.00 0.00 O ATOM 310 OE2 GLU A 19 6.427 -4.717 -4.900 1.00 0.00 O ATOM 0 H GLU A 19 1.144 -4.765 -4.584 1.00 0.00 H new ATOM 0 HA GLU A 19 3.988 -5.194 -4.055 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.927 -4.848 -6.330 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.608 -3.183 -5.886 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.734 -3.370 -7.183 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.036 -2.757 -5.569 1.00 0.00 H new ATOM 317 N TRP A 20 2.484 -2.473 -3.036 1.00 0.00 N ATOM 318 CA TRP A 20 2.557 -1.301 -2.109 1.00 0.00 C ATOM 319 C TRP A 20 2.995 -1.844 -0.749 1.00 0.00 C ATOM 320 O TRP A 20 3.980 -1.409 -0.176 1.00 0.00 O ATOM 321 CB TRP A 20 1.130 -0.623 -2.140 1.00 0.00 C ATOM 322 CG TRP A 20 0.549 -0.021 -0.853 1.00 0.00 C ATOM 323 CD1 TRP A 20 -0.774 0.100 -0.620 1.00 0.00 C ATOM 324 CD2 TRP A 20 1.181 0.592 0.301 1.00 0.00 C ATOM 325 NE1 TRP A 20 -0.977 0.733 0.597 1.00 0.00 N ATOM 326 CE2 TRP A 20 0.204 1.050 1.203 1.00 0.00 C ATOM 327 CE3 TRP A 20 2.479 0.772 0.630 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.552 1.680 2.401 1.00 0.00 C ATOM 329 CZ3 TRP A 20 2.868 1.399 1.818 1.00 0.00 C ATOM 330 CH2 TRP A 20 1.898 1.859 2.707 1.00 0.00 C ATOM 0 H TRP A 20 1.554 -2.631 -3.425 1.00 0.00 H new ATOM 0 HA TRP A 20 3.279 -0.531 -2.381 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.162 0.171 -2.886 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.422 -1.370 -2.500 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -1.556 -0.244 -1.281 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -1.896 0.937 0.991 1.00 0.00 H new ATOM 0 HE3 TRP A 20 3.242 0.420 -0.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -0.214 2.024 3.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.916 1.526 2.046 1.00 0.00 H new ATOM 0 HH2 TRP A 20 2.188 2.350 3.624 1.00 0.00 H new ATOM 341 N LEU A 21 2.310 -2.833 -0.276 1.00 0.00 N ATOM 342 CA LEU A 21 2.652 -3.445 1.046 1.00 0.00 C ATOM 343 C LEU A 21 4.066 -4.053 1.073 1.00 0.00 C ATOM 344 O LEU A 21 4.662 -4.158 2.133 1.00 0.00 O ATOM 345 CB LEU A 21 1.613 -4.515 1.434 1.00 0.00 C ATOM 346 CG LEU A 21 0.252 -3.921 1.912 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.125 -2.400 1.665 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.883 -4.643 1.173 1.00 0.00 C ATOM 0 H LEU A 21 1.512 -3.258 -0.749 1.00 0.00 H new ATOM 0 HA LEU A 21 2.633 -2.636 1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.435 -5.164 0.577 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.026 -5.139 2.227 1.00 0.00 H new ATOM 0 HG LEU A 21 0.194 -4.072 2.990 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.845 -2.053 2.021 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.917 -1.877 2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.214 -2.196 0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.842 -4.239 1.496 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.770 -4.495 0.099 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.844 -5.709 1.398 1.00 0.00 H new ATOM 360 N ARG A 22 4.621 -4.395 -0.069 1.00 0.00 N ATOM 361 CA ARG A 22 6.033 -4.926 -0.112 1.00 0.00 C ATOM 362 C ARG A 22 6.959 -3.780 0.353 1.00 0.00 C ATOM 363 O ARG A 22 7.847 -3.985 1.166 1.00 0.00 O ATOM 364 CB ARG A 22 6.397 -5.379 -1.537 1.00 0.00 C ATOM 365 CG ARG A 22 5.566 -6.617 -1.910 1.00 0.00 C ATOM 366 CD ARG A 22 6.443 -7.661 -2.612 1.00 0.00 C ATOM 367 NE ARG A 22 6.247 -7.569 -4.092 1.00 0.00 N ATOM 368 CZ ARG A 22 5.354 -8.312 -4.698 1.00 0.00 C ATOM 369 NH1 ARG A 22 4.087 -7.974 -4.668 1.00 0.00 N ATOM 370 NH2 ARG A 22 5.735 -9.387 -5.342 1.00 0.00 N ATOM 0 H ARG A 22 4.160 -4.331 -0.976 1.00 0.00 H new ATOM 0 HA ARG A 22 6.141 -5.795 0.537 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.207 -4.573 -2.246 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.460 -5.611 -1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.124 -7.049 -1.012 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.743 -6.327 -2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.491 -7.496 -2.363 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.186 -8.661 -2.263 1.00 0.00 H new ATOM 0 HE ARG A 22 6.815 -6.920 -4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.796 -7.132 -4.172 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.393 -8.554 -5.140 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.722 -9.642 -5.370 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.044 -9.969 -5.816 1.00 0.00 H new ATOM 384 N LYS A 23 6.685 -2.560 -0.106 1.00 0.00 N ATOM 385 CA LYS A 23 7.456 -1.356 0.348 1.00 0.00 C ATOM 386 C LYS A 23 7.039 -1.027 1.806 1.00 0.00 C ATOM 387 O LYS A 23 7.872 -0.635 2.603 1.00 0.00 O ATOM 388 CB LYS A 23 7.143 -0.165 -0.573 1.00 0.00 C ATOM 389 CG LYS A 23 8.202 0.932 -0.395 1.00 0.00 C ATOM 390 CD LYS A 23 7.613 2.098 0.409 1.00 0.00 C ATOM 391 CE LYS A 23 8.710 2.747 1.259 1.00 0.00 C ATOM 392 NZ LYS A 23 8.243 4.077 1.753 1.00 0.00 N ATOM 0 H LYS A 23 5.949 -2.358 -0.783 1.00 0.00 H new ATOM 0 HA LYS A 23 8.527 -1.556 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.121 -0.495 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.154 0.232 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.074 0.528 0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.541 1.285 -1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.179 2.835 -0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.807 1.740 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.960 2.102 2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.618 2.866 0.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.990 4.515 2.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.026 4.692 0.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.388 3.952 2.331 1.00 0.00 H new ATOM 406 N LYS A 24 5.757 -1.225 2.155 1.00 0.00 N ATOM 407 CA LYS A 24 5.256 -0.980 3.566 1.00 0.00 C ATOM 408 C LYS A 24 6.095 -1.818 4.558 1.00 0.00 C ATOM 409 O LYS A 24 6.475 -1.334 5.610 1.00 0.00 O ATOM 410 CB LYS A 24 3.772 -1.395 3.667 1.00 0.00 C ATOM 411 CG LYS A 24 3.231 -1.170 5.093 1.00 0.00 C ATOM 412 CD LYS A 24 2.221 -0.022 5.102 1.00 0.00 C ATOM 413 CE LYS A 24 1.526 0.052 6.466 1.00 0.00 C ATOM 414 NZ LYS A 24 2.405 0.760 7.450 1.00 0.00 N ATOM 0 H LYS A 24 5.039 -1.549 1.508 1.00 0.00 H new ATOM 0 HA LYS A 24 5.352 0.078 3.809 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.181 -0.820 2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.665 -2.445 3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.759 -2.082 5.458 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.055 -0.944 5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.727 0.920 4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.482 -0.171 4.315 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.576 0.577 6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.301 -0.953 6.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.927 0.806 8.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.301 0.242 7.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.598 1.724 7.112 1.00 0.00 H new