USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 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= 0.00968 X(o=0.0097,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.145 USER MOD Single : A 15 MET CE :methyl -156:sc= -0.69 (180deg=-1.79!) 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 -4.618 1.260 -0.712 1.00 0.00 N ATOM 187 CA LEU A 12 -4.764 0.801 -2.141 1.00 0.00 C ATOM 188 C LEU A 12 -5.994 -0.138 -2.305 1.00 0.00 C ATOM 189 O LEU A 12 -6.981 0.018 -1.601 1.00 0.00 O ATOM 190 CB LEU A 12 -3.447 0.119 -2.601 1.00 0.00 C ATOM 191 CG LEU A 12 -2.215 1.037 -2.449 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.564 2.511 -2.708 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.629 0.901 -1.038 1.00 0.00 C ATOM 0 HA LEU A 12 -4.945 1.665 -2.780 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.291 -0.790 -2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.544 -0.182 -3.644 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.483 0.723 -3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.669 3.123 -2.591 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.949 2.621 -3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.322 2.836 -1.995 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.760 1.552 -0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.381 1.187 -0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.328 -0.133 -0.867 1.00 0.00 H new ATOM 205 N ASN A 13 -5.962 -1.081 -3.248 1.00 0.00 N ATOM 206 CA ASN A 13 -7.148 -1.987 -3.479 1.00 0.00 C ATOM 207 C ASN A 13 -6.736 -3.478 -3.506 1.00 0.00 C ATOM 208 O ASN A 13 -7.093 -4.215 -2.602 1.00 0.00 O ATOM 209 CB ASN A 13 -7.834 -1.609 -4.806 1.00 0.00 C ATOM 210 CG ASN A 13 -8.358 -0.168 -4.732 1.00 0.00 C ATOM 211 OD1 ASN A 13 -9.407 0.080 -4.171 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.667 0.801 -5.271 1.00 0.00 N ATOM 0 H ASN A 13 -5.165 -1.255 -3.861 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.842 -1.851 -2.649 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.128 -1.707 -5.631 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.657 -2.294 -5.008 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.009 1.761 -5.220 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.786 0.598 -5.743 1.00 0.00 H new ATOM 219 N SER A 14 -6.020 -3.934 -4.531 1.00 0.00 N ATOM 220 CA SER A 14 -5.623 -5.394 -4.607 1.00 0.00 C ATOM 221 C SER A 14 -4.247 -5.551 -5.291 1.00 0.00 C ATOM 222 O SER A 14 -3.263 -5.812 -4.621 1.00 0.00 O ATOM 223 CB SER A 14 -6.704 -6.191 -5.370 1.00 0.00 C ATOM 224 OG SER A 14 -7.015 -5.543 -6.603 1.00 0.00 O ATOM 0 H SER A 14 -5.698 -3.360 -5.310 1.00 0.00 H new ATOM 0 HA SER A 14 -5.542 -5.789 -3.594 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.351 -7.204 -5.562 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.602 -6.277 -4.759 1.00 0.00 H new ATOM 0 HG SER A 14 -7.700 -6.057 -7.079 1.00 0.00 H new ATOM 230 N MET A 15 -4.168 -5.387 -6.608 1.00 0.00 N ATOM 231 CA MET A 15 -2.847 -5.515 -7.336 1.00 0.00 C ATOM 232 C MET A 15 -1.908 -4.361 -6.930 1.00 0.00 C ATOM 233 O MET A 15 -0.702 -4.533 -6.858 1.00 0.00 O ATOM 234 CB MET A 15 -3.083 -5.477 -8.856 1.00 0.00 C ATOM 235 CG MET A 15 -2.093 -6.413 -9.561 1.00 0.00 C ATOM 236 SD MET A 15 -2.895 -8.002 -9.900 1.00 0.00 S ATOM 237 CE MET A 15 -2.585 -8.773 -8.291 1.00 0.00 C ATOM 0 H MET A 15 -4.964 -5.170 -7.207 1.00 0.00 H new ATOM 0 HA MET A 15 -2.385 -6.465 -7.066 1.00 0.00 H new ATOM 0 HB2 MET A 15 -4.106 -5.778 -9.082 1.00 0.00 H new ATOM 0 HB3 MET A 15 -2.962 -4.459 -9.226 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.750 -5.961 -10.492 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.212 -6.564 -8.937 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.601 -9.858 -8.398 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.610 -8.459 -7.919 1.00 0.00 H new ATOM 0 HE3 MET A 15 -3.358 -8.467 -7.586 1.00 0.00 H new ATOM 247 N GLU A 16 -2.464 -3.200 -6.646 1.00 0.00 N ATOM 248 CA GLU A 16 -1.643 -2.027 -6.210 1.00 0.00 C ATOM 249 C GLU A 16 -1.346 -2.131 -4.689 1.00 0.00 C ATOM 250 O GLU A 16 -0.347 -1.602 -4.231 1.00 0.00 O ATOM 251 CB GLU A 16 -2.379 -0.701 -6.538 1.00 0.00 C ATOM 252 CG GLU A 16 -3.771 -0.655 -5.879 1.00 0.00 C ATOM 253 CD GLU A 16 -4.875 -1.012 -6.881 1.00 0.00 C ATOM 254 OE1 GLU A 16 -5.193 -2.188 -6.989 1.00 0.00 O ATOM 255 OE2 GLU A 16 -5.399 -0.106 -7.504 1.00 0.00 O ATOM 0 H GLU A 16 -3.466 -3.018 -6.700 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.697 -2.031 -6.752 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.783 0.143 -6.192 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.482 -0.597 -7.618 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.801 -1.349 -5.039 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.952 0.341 -5.476 1.00 0.00 H new ATOM 262 N ARG A 17 -2.192 -2.816 -3.905 1.00 0.00 N ATOM 263 CA ARG A 17 -1.924 -2.944 -2.427 1.00 0.00 C ATOM 264 C ARG A 17 -0.905 -4.045 -2.128 1.00 0.00 C ATOM 265 O ARG A 17 -0.080 -3.898 -1.260 1.00 0.00 O ATOM 266 CB ARG A 17 -3.241 -3.144 -1.626 1.00 0.00 C ATOM 267 CG ARG A 17 -3.812 -4.569 -1.759 1.00 0.00 C ATOM 268 CD ARG A 17 -4.188 -5.112 -0.374 1.00 0.00 C ATOM 269 NE ARG A 17 -5.605 -4.749 -0.056 1.00 0.00 N ATOM 270 CZ ARG A 17 -5.873 -3.687 0.663 1.00 0.00 C ATOM 271 NH1 ARG A 17 -5.667 -3.702 1.957 1.00 0.00 N ATOM 272 NH2 ARG A 17 -6.356 -2.617 0.082 1.00 0.00 N ATOM 0 H ARG A 17 -3.039 -3.280 -4.232 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.482 -2.004 -2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.057 -2.928 -0.574 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.984 -2.426 -1.973 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.689 -4.560 -2.406 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.077 -5.223 -2.228 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.067 -6.195 -0.352 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.519 -4.701 0.382 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.367 -5.332 -0.401 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.298 -4.541 2.405 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.876 -2.875 2.516 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.521 -2.614 -0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.567 -1.787 0.636 1.00 0.00 H new ATOM 286 N VAL A 18 -0.946 -5.114 -2.860 1.00 0.00 N ATOM 287 CA VAL A 18 0.035 -6.246 -2.667 1.00 0.00 C ATOM 288 C VAL A 18 1.472 -5.750 -2.943 1.00 0.00 C ATOM 289 O VAL A 18 2.398 -6.075 -2.218 1.00 0.00 O ATOM 290 CB VAL A 18 -0.343 -7.402 -3.608 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.280 -6.903 -5.046 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.617 -8.586 -3.423 1.00 0.00 C ATOM 0 H VAL A 18 -1.627 -5.269 -3.604 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.004 -6.603 -1.638 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.352 -7.743 -3.374 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.546 -7.714 -5.724 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.979 -6.077 -5.176 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.731 -6.561 -5.268 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.333 -9.394 -4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.635 -8.267 -3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.566 -8.939 -2.393 1.00 0.00 H new ATOM 302 N GLU A 19 1.627 -4.935 -3.962 1.00 0.00 N ATOM 303 CA GLU A 19 2.966 -4.346 -4.305 1.00 0.00 C ATOM 304 C GLU A 19 3.318 -3.311 -3.241 1.00 0.00 C ATOM 305 O GLU A 19 4.446 -3.236 -2.780 1.00 0.00 O ATOM 306 CB GLU A 19 2.934 -3.678 -5.696 1.00 0.00 C ATOM 307 CG GLU A 19 4.187 -4.063 -6.511 1.00 0.00 C ATOM 308 CD GLU A 19 5.473 -3.788 -5.707 1.00 0.00 C ATOM 309 OE1 GLU A 19 5.869 -2.637 -5.628 1.00 0.00 O ATOM 310 OE2 GLU A 19 6.036 -4.738 -5.182 1.00 0.00 O ATOM 0 H GLU A 19 0.869 -4.648 -4.582 1.00 0.00 H new ATOM 0 HA GLU A 19 3.715 -5.137 -4.332 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.036 -3.985 -6.232 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.884 -2.595 -5.584 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.140 -5.118 -6.780 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.208 -3.497 -7.442 1.00 0.00 H new ATOM 317 N TRP A 20 2.327 -2.556 -2.826 1.00 0.00 N ATOM 318 CA TRP A 20 2.508 -1.537 -1.747 1.00 0.00 C ATOM 319 C TRP A 20 2.985 -2.220 -0.481 1.00 0.00 C ATOM 320 O TRP A 20 3.866 -1.728 0.195 1.00 0.00 O ATOM 321 CB TRP A 20 1.166 -0.848 -1.416 1.00 0.00 C ATOM 322 CG TRP A 20 1.307 0.000 -0.178 1.00 0.00 C ATOM 323 CD1 TRP A 20 2.121 1.054 -0.060 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.657 -0.144 1.116 1.00 0.00 C ATOM 325 NE1 TRP A 20 1.989 1.569 1.212 1.00 0.00 N ATOM 326 CE2 TRP A 20 1.095 0.878 1.964 1.00 0.00 C ATOM 327 CE3 TRP A 20 -0.264 -1.039 1.616 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.630 1.013 3.270 1.00 0.00 C ATOM 329 CZ3 TRP A 20 -0.744 -0.927 2.932 1.00 0.00 C ATOM 330 CH2 TRP A 20 -0.300 0.105 3.757 1.00 0.00 C ATOM 0 H TRP A 20 1.380 -2.607 -3.200 1.00 0.00 H new ATOM 0 HA TRP A 20 3.232 -0.802 -2.099 1.00 0.00 H new ATOM 0 HB2 TRP A 20 0.850 -0.229 -2.256 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.391 -1.599 -1.265 1.00 0.00 H new ATOM 0 HD1 TRP A 20 2.772 1.437 -0.831 1.00 0.00 H new ATOM 0 HE1 TRP A 20 2.506 2.380 1.551 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.623 -1.840 0.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 0.989 1.816 3.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.460 -1.644 3.306 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.676 0.197 4.765 1.00 0.00 H new ATOM 341 N LEU A 21 2.357 -3.313 -0.142 1.00 0.00 N ATOM 342 CA LEU A 21 2.721 -4.004 1.128 1.00 0.00 C ATOM 343 C LEU A 21 4.133 -4.606 1.069 1.00 0.00 C ATOM 344 O LEU A 21 4.790 -4.737 2.086 1.00 0.00 O ATOM 345 CB LEU A 21 1.691 -5.073 1.535 1.00 0.00 C ATOM 346 CG LEU A 21 0.624 -4.492 2.509 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.177 -3.315 3.364 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.559 -3.999 1.682 1.00 0.00 C ATOM 0 H LEU A 21 1.614 -3.754 -0.684 1.00 0.00 H new ATOM 0 HA LEU A 21 2.714 -3.235 1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.199 -5.464 0.644 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.202 -5.910 2.010 1.00 0.00 H new ATOM 0 HG LEU A 21 0.328 -5.281 3.200 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.393 -2.946 4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.021 -3.663 3.960 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.505 -2.510 2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.320 -3.587 2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.223 -3.226 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.981 -4.831 1.118 1.00 0.00 H new ATOM 360 N ARG A 22 4.609 -4.922 -0.115 1.00 0.00 N ATOM 361 CA ARG A 22 6.003 -5.465 -0.280 1.00 0.00 C ATOM 362 C ARG A 22 7.005 -4.335 0.041 1.00 0.00 C ATOM 363 O ARG A 22 8.002 -4.557 0.709 1.00 0.00 O ATOM 364 CB ARG A 22 6.212 -5.955 -1.722 1.00 0.00 C ATOM 365 CG ARG A 22 5.705 -7.395 -1.856 1.00 0.00 C ATOM 366 CD ARG A 22 5.779 -7.835 -3.323 1.00 0.00 C ATOM 367 NE ARG A 22 4.477 -7.549 -4.006 1.00 0.00 N ATOM 368 CZ ARG A 22 4.272 -7.961 -5.230 1.00 0.00 C ATOM 369 NH1 ARG A 22 4.876 -7.367 -6.230 1.00 0.00 N ATOM 370 NH2 ARG A 22 3.466 -8.971 -5.451 1.00 0.00 N ATOM 0 H ARG A 22 4.086 -4.826 -0.985 1.00 0.00 H new ATOM 0 HA ARG A 22 6.157 -6.307 0.395 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.680 -5.306 -2.418 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.269 -5.905 -1.984 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.305 -8.061 -1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.678 -7.464 -1.497 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.589 -7.309 -3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.005 -8.900 -3.382 1.00 0.00 H new ATOM 0 HE ARG A 22 3.748 -7.031 -3.515 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.505 -6.584 -6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.717 -7.688 -7.185 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.001 -9.433 -4.669 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.304 -9.295 -6.405 1.00 0.00 H new ATOM 384 N LYS A 23 6.714 -3.119 -0.409 1.00 0.00 N ATOM 385 CA LYS A 23 7.598 -1.942 -0.122 1.00 0.00 C ATOM 386 C LYS A 23 7.336 -1.467 1.326 1.00 0.00 C ATOM 387 O LYS A 23 8.251 -1.423 2.133 1.00 0.00 O ATOM 388 CB LYS A 23 7.277 -0.819 -1.129 1.00 0.00 C ATOM 389 CG LYS A 23 8.126 0.426 -0.832 1.00 0.00 C ATOM 390 CD LYS A 23 8.615 1.059 -2.141 1.00 0.00 C ATOM 391 CE LYS A 23 10.106 0.749 -2.345 1.00 0.00 C ATOM 392 NZ LYS A 23 10.940 1.667 -1.508 1.00 0.00 N ATOM 0 H LYS A 23 5.890 -2.901 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 23 8.649 -2.214 -0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.471 -1.166 -2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.218 -0.566 -1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.538 1.150 -0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.979 0.154 -0.211 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.036 0.674 -2.980 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.459 2.137 -2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.310 -0.287 -2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.369 0.863 -3.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.947 1.450 -1.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.755 2.652 -1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.698 1.538 -0.505 1.00 0.00 H new ATOM 406 N LYS A 24 6.085 -1.130 1.648 1.00 0.00 N ATOM 407 CA LYS A 24 5.712 -0.665 3.034 1.00 0.00 C ATOM 408 C LYS A 24 6.115 -1.726 4.075 1.00 0.00 C ATOM 409 O LYS A 24 6.148 -2.908 3.772 1.00 0.00 O ATOM 410 CB LYS A 24 4.192 -0.400 3.108 1.00 0.00 C ATOM 411 CG LYS A 24 3.892 0.614 4.223 1.00 0.00 C ATOM 412 CD LYS A 24 4.246 2.036 3.751 1.00 0.00 C ATOM 413 CE LYS A 24 5.399 2.601 4.596 1.00 0.00 C ATOM 414 NZ LYS A 24 6.449 3.179 3.703 1.00 0.00 N ATOM 0 H LYS A 24 5.304 -1.161 0.993 1.00 0.00 H new ATOM 0 HA LYS A 24 6.245 0.261 3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.833 -0.019 2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.660 -1.332 3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.838 0.565 4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.465 0.365 5.116 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.531 2.018 2.699 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.373 2.683 3.834 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.023 3.368 5.273 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.829 1.813 5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.226 3.559 4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.817 2.437 3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.036 3.944 3.132 1.00 0.00 H new