USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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 Set 1.1: A 13 ASN : amide:sc= 0.313 K(o=0.8,f=-0.62) USER MOD Set 1.2: A 14 SER OG : rot -66:sc= 0.584 USER MOD Set 1.3: A 15 MET CE :methyl 179:sc= -0.0964 (180deg=-0.113) USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= 0.761 (180deg=0.76) USER MOD Single : A 24 LYS NZ :NH3+ -113:sc= 0.743 (180deg=-0.127) USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 12 -4.684 2.638 -4.141 1.00 0.00 N ATOM 187 CA LEU A 12 -4.352 1.173 -4.239 1.00 0.00 C ATOM 188 C LEU A 12 -5.584 0.314 -3.875 1.00 0.00 C ATOM 189 O LEU A 12 -6.494 0.779 -3.208 1.00 0.00 O ATOM 190 CB LEU A 12 -3.157 0.828 -3.309 1.00 0.00 C ATOM 191 CG LEU A 12 -3.436 1.235 -1.848 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.798 0.215 -0.899 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.830 2.617 -1.562 1.00 0.00 C ATOM 0 HA LEU A 12 -4.068 0.950 -5.267 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.956 -0.242 -3.357 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.261 1.337 -3.664 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.515 1.267 -1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.996 0.504 0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.222 -0.772 -1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.721 0.185 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.032 2.896 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.753 2.583 -1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.274 3.355 -2.230 1.00 0.00 H new ATOM 205 N ASN A 13 -5.618 -0.936 -4.318 1.00 0.00 N ATOM 206 CA ASN A 13 -6.796 -1.837 -4.007 1.00 0.00 C ATOM 207 C ASN A 13 -6.441 -3.327 -4.201 1.00 0.00 C ATOM 208 O ASN A 13 -6.674 -4.125 -3.309 1.00 0.00 O ATOM 209 CB ASN A 13 -8.024 -1.471 -4.880 1.00 0.00 C ATOM 210 CG ASN A 13 -7.630 -1.234 -6.347 1.00 0.00 C ATOM 211 OD1 ASN A 13 -7.604 -2.154 -7.137 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.328 -0.030 -6.748 1.00 0.00 N ATOM 0 H ASN A 13 -4.884 -1.369 -4.879 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.049 -1.679 -2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.760 -2.273 -4.826 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.499 -0.575 -4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.072 0.134 -7.722 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.348 0.747 -6.088 1.00 0.00 H new ATOM 219 N SER A 14 -5.902 -3.707 -5.352 1.00 0.00 N ATOM 220 CA SER A 14 -5.552 -5.152 -5.604 1.00 0.00 C ATOM 221 C SER A 14 -4.063 -5.269 -5.988 1.00 0.00 C ATOM 222 O SER A 14 -3.245 -5.585 -5.141 1.00 0.00 O ATOM 223 CB SER A 14 -6.462 -5.727 -6.710 1.00 0.00 C ATOM 224 OG SER A 14 -6.475 -4.857 -7.842 1.00 0.00 O ATOM 0 H SER A 14 -5.691 -3.075 -6.125 1.00 0.00 H new ATOM 0 HA SER A 14 -5.716 -5.732 -4.696 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.107 -6.714 -7.006 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.475 -5.853 -6.328 1.00 0.00 H new ATOM 0 HG SER A 14 -6.906 -4.011 -7.599 1.00 0.00 H new ATOM 230 N MET A 15 -3.699 -4.995 -7.239 1.00 0.00 N ATOM 231 CA MET A 15 -2.247 -5.071 -7.668 1.00 0.00 C ATOM 232 C MET A 15 -1.432 -3.950 -6.990 1.00 0.00 C ATOM 233 O MET A 15 -0.246 -4.110 -6.746 1.00 0.00 O ATOM 234 CB MET A 15 -2.125 -4.973 -9.206 1.00 0.00 C ATOM 235 CG MET A 15 -2.756 -3.671 -9.740 1.00 0.00 C ATOM 236 SD MET A 15 -4.181 -4.073 -10.785 1.00 0.00 S ATOM 237 CE MET A 15 -5.287 -2.773 -10.182 1.00 0.00 C ATOM 0 H MET A 15 -4.347 -4.723 -7.978 1.00 0.00 H new ATOM 0 HA MET A 15 -1.845 -6.035 -7.355 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.074 -5.014 -9.492 1.00 0.00 H new ATOM 0 HB3 MET A 15 -2.614 -5.831 -9.667 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.068 -3.038 -8.909 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.020 -3.106 -10.312 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.236 -2.826 -10.715 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.462 -2.910 -9.115 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.830 -1.798 -10.352 1.00 0.00 H new ATOM 247 N GLU A 16 -2.068 -2.849 -6.645 1.00 0.00 N ATOM 248 CA GLU A 16 -1.363 -1.745 -5.927 1.00 0.00 C ATOM 249 C GLU A 16 -1.377 -2.081 -4.420 1.00 0.00 C ATOM 250 O GLU A 16 -0.463 -1.723 -3.711 1.00 0.00 O ATOM 251 CB GLU A 16 -2.063 -0.392 -6.150 1.00 0.00 C ATOM 252 CG GLU A 16 -2.576 -0.247 -7.596 1.00 0.00 C ATOM 253 CD GLU A 16 -4.104 -0.362 -7.611 1.00 0.00 C ATOM 254 OE1 GLU A 16 -4.608 -1.441 -7.320 1.00 0.00 O ATOM 255 OE2 GLU A 16 -4.744 0.630 -7.908 1.00 0.00 O ATOM 0 H GLU A 16 -3.055 -2.672 -6.835 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.345 -1.660 -6.308 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.898 -0.296 -5.456 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.369 0.418 -5.927 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.269 0.715 -8.007 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.137 -1.019 -8.228 1.00 0.00 H new ATOM 262 N ARG A 17 -2.408 -2.787 -3.934 1.00 0.00 N ATOM 263 CA ARG A 17 -2.481 -3.166 -2.477 1.00 0.00 C ATOM 264 C ARG A 17 -1.813 -4.545 -2.205 1.00 0.00 C ATOM 265 O ARG A 17 -2.191 -5.253 -1.285 1.00 0.00 O ATOM 266 CB ARG A 17 -3.954 -3.197 -2.043 1.00 0.00 C ATOM 267 CG ARG A 17 -4.070 -2.973 -0.526 1.00 0.00 C ATOM 268 CD ARG A 17 -5.403 -3.537 -0.017 1.00 0.00 C ATOM 269 NE ARG A 17 -6.155 -2.465 0.706 1.00 0.00 N ATOM 270 CZ ARG A 17 -7.103 -1.799 0.097 1.00 0.00 C ATOM 271 NH1 ARG A 17 -6.792 -0.836 -0.733 1.00 0.00 N ATOM 272 NH2 ARG A 17 -8.359 -2.096 0.325 1.00 0.00 N ATOM 0 H ARG A 17 -3.195 -3.110 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.934 -2.422 -1.898 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.513 -2.427 -2.575 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.399 -4.155 -2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.240 -3.459 -0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.005 -1.909 -0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.995 -3.911 -0.853 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.222 -4.381 0.648 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.928 -2.252 1.677 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.813 -0.606 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.529 -0.315 -1.209 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.596 -2.845 0.976 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.100 -1.578 -0.148 1.00 0.00 H new ATOM 286 N VAL A 18 -0.815 -4.911 -2.981 1.00 0.00 N ATOM 287 CA VAL A 18 -0.077 -6.209 -2.769 1.00 0.00 C ATOM 288 C VAL A 18 1.436 -5.928 -2.853 1.00 0.00 C ATOM 289 O VAL A 18 2.189 -6.282 -1.959 1.00 0.00 O ATOM 290 CB VAL A 18 -0.542 -7.259 -3.800 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.394 -6.697 -5.205 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.283 -8.547 -3.666 1.00 0.00 C ATOM 0 H VAL A 18 -0.473 -4.357 -3.766 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.295 -6.623 -1.784 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.589 -7.495 -3.611 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.723 -7.441 -5.931 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.004 -5.799 -5.304 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.651 -6.448 -5.389 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.059 -9.276 -4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.336 -8.324 -3.838 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.158 -8.956 -2.664 1.00 0.00 H new ATOM 302 N GLU A 19 1.853 -5.229 -3.887 1.00 0.00 N ATOM 303 CA GLU A 19 3.290 -4.820 -4.042 1.00 0.00 C ATOM 304 C GLU A 19 3.579 -3.719 -3.016 1.00 0.00 C ATOM 305 O GLU A 19 4.647 -3.670 -2.424 1.00 0.00 O ATOM 306 CB GLU A 19 3.558 -4.289 -5.467 1.00 0.00 C ATOM 307 CG GLU A 19 4.869 -4.877 -6.031 1.00 0.00 C ATOM 308 CD GLU A 19 6.038 -4.670 -5.051 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.551 -3.563 -4.978 1.00 0.00 O ATOM 310 OE2 GLU A 19 6.395 -5.626 -4.386 1.00 0.00 O ATOM 0 H GLU A 19 1.245 -4.919 -4.645 1.00 0.00 H new ATOM 0 HA GLU A 19 3.938 -5.681 -3.878 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.726 -4.551 -6.120 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.620 -3.201 -5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.739 -5.941 -6.227 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.102 -4.404 -6.985 1.00 0.00 H new ATOM 317 N TRP A 20 2.589 -2.876 -2.781 1.00 0.00 N ATOM 318 CA TRP A 20 2.692 -1.784 -1.761 1.00 0.00 C ATOM 319 C TRP A 20 3.033 -2.381 -0.411 1.00 0.00 C ATOM 320 O TRP A 20 3.795 -1.816 0.337 1.00 0.00 O ATOM 321 CB TRP A 20 1.333 -1.055 -1.610 1.00 0.00 C ATOM 322 CG TRP A 20 1.345 -0.168 -0.393 1.00 0.00 C ATOM 323 CD1 TRP A 20 2.120 0.906 -0.246 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.604 -0.296 0.857 1.00 0.00 C ATOM 325 NE1 TRP A 20 1.883 1.449 0.998 1.00 0.00 N ATOM 326 CE2 TRP A 20 0.956 0.759 1.703 1.00 0.00 C ATOM 327 CE3 TRP A 20 -0.328 -1.199 1.319 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.400 0.920 2.969 1.00 0.00 C ATOM 329 CZ3 TRP A 20 -0.896 -1.060 2.594 1.00 0.00 C ATOM 330 CH2 TRP A 20 -0.536 0.003 3.418 1.00 0.00 C ATOM 0 H TRP A 20 1.694 -2.906 -3.270 1.00 0.00 H new ATOM 0 HA TRP A 20 3.462 -1.086 -2.090 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.132 -0.459 -2.500 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.528 -1.786 -1.527 1.00 0.00 H new ATOM 0 HD1 TRP A 20 2.816 1.287 -0.978 1.00 0.00 H new ATOM 0 HE1 TRP A 20 2.355 2.282 1.350 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.626 -2.026 0.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 0.695 1.750 3.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.619 -1.784 2.940 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.981 0.111 4.396 1.00 0.00 H new ATOM 341 N LEU A 21 2.420 -3.481 -0.089 1.00 0.00 N ATOM 342 CA LEU A 21 2.658 -4.089 1.257 1.00 0.00 C ATOM 343 C LEU A 21 4.117 -4.519 1.428 1.00 0.00 C ATOM 344 O LEU A 21 4.692 -4.355 2.490 1.00 0.00 O ATOM 345 CB LEU A 21 1.707 -5.262 1.541 1.00 0.00 C ATOM 346 CG LEU A 21 0.382 -4.739 2.141 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.637 -3.620 3.181 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.481 -4.193 1.007 1.00 0.00 C ATOM 0 H LEU A 21 1.769 -3.987 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 21 2.445 -3.312 1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.507 -5.809 0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.177 -5.962 2.232 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.123 -5.560 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.315 -3.274 3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.254 -4.010 3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.152 -2.788 2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.421 -3.819 1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.047 -3.381 0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.686 -4.988 0.290 1.00 0.00 H new ATOM 360 N ARG A 22 4.715 -5.012 0.375 1.00 0.00 N ATOM 361 CA ARG A 22 6.162 -5.413 0.412 1.00 0.00 C ATOM 362 C ARG A 22 7.021 -4.130 0.513 1.00 0.00 C ATOM 363 O ARG A 22 7.986 -4.094 1.250 1.00 0.00 O ATOM 364 CB ARG A 22 6.514 -6.212 -0.862 1.00 0.00 C ATOM 365 CG ARG A 22 8.024 -6.534 -0.906 1.00 0.00 C ATOM 366 CD ARG A 22 8.650 -6.031 -2.219 1.00 0.00 C ATOM 367 NE ARG A 22 8.403 -4.560 -2.391 1.00 0.00 N ATOM 368 CZ ARG A 22 9.402 -3.723 -2.474 1.00 0.00 C ATOM 369 NH1 ARG A 22 10.116 -3.445 -1.408 1.00 0.00 N ATOM 370 NH2 ARG A 22 9.676 -3.158 -3.624 1.00 0.00 N ATOM 0 H ARG A 22 4.258 -5.158 -0.525 1.00 0.00 H new ATOM 0 HA ARG A 22 6.360 -6.049 1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.939 -7.138 -0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.234 -5.639 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.525 -6.069 -0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.174 -7.610 -0.814 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.722 -6.228 -2.216 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.228 -6.577 -3.062 1.00 0.00 H new ATOM 0 HE ARG A 22 7.446 -4.211 -2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.891 -3.883 -0.515 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.896 -2.791 -1.473 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.111 -3.373 -4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.454 -2.503 -3.698 1.00 0.00 H new ATOM 384 N LYS A 23 6.656 -3.078 -0.213 1.00 0.00 N ATOM 385 CA LYS A 23 7.426 -1.786 -0.160 1.00 0.00 C ATOM 386 C LYS A 23 7.171 -1.076 1.189 1.00 0.00 C ATOM 387 O LYS A 23 8.111 -0.683 1.855 1.00 0.00 O ATOM 388 CB LYS A 23 6.989 -0.878 -1.324 1.00 0.00 C ATOM 389 CG LYS A 23 8.200 -0.107 -1.872 1.00 0.00 C ATOM 390 CD LYS A 23 8.570 1.041 -0.916 1.00 0.00 C ATOM 391 CE LYS A 23 9.997 0.836 -0.378 1.00 0.00 C ATOM 392 NZ LYS A 23 10.075 1.274 1.046 1.00 0.00 N ATOM 0 H LYS A 23 5.852 -3.067 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 23 8.491 -1.997 -0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.541 -1.478 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.226 -0.178 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.048 -0.781 -1.989 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.971 0.291 -2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.502 1.996 -1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.862 1.079 -0.088 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.278 -0.214 -0.460 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.706 1.403 -0.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.046 1.148 1.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.810 2.277 1.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.423 0.703 1.621 1.00 0.00 H new ATOM 406 N LYS A 24 5.911 -0.932 1.593 1.00 0.00 N ATOM 407 CA LYS A 24 5.562 -0.270 2.904 1.00 0.00 C ATOM 408 C LYS A 24 6.268 -1.013 4.058 1.00 0.00 C ATOM 409 O LYS A 24 6.826 -0.388 4.944 1.00 0.00 O ATOM 410 CB LYS A 24 4.025 -0.258 3.113 1.00 0.00 C ATOM 411 CG LYS A 24 3.670 0.706 4.260 1.00 0.00 C ATOM 412 CD LYS A 24 3.575 -0.060 5.590 1.00 0.00 C ATOM 413 CE LYS A 24 2.104 -0.269 5.976 1.00 0.00 C ATOM 414 NZ LYS A 24 1.594 -1.527 5.355 1.00 0.00 N ATOM 0 H LYS A 24 5.104 -1.252 1.058 1.00 0.00 H new ATOM 0 HA LYS A 24 5.905 0.765 2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.525 0.052 2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.671 -1.262 3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.427 1.487 4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.722 1.200 4.049 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.076 -1.024 5.500 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.090 0.494 6.375 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.007 -0.322 7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.507 0.580 5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.875 -1.295 4.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.381 -2.034 4.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.170 -2.130 6.089 1.00 0.00 H new