USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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 16 ASN : amide:sc= 0.567 K(o=0.57,f=0) USER MOD Single : A 17 SER OG : rot 80:sc= 0.0481 USER MOD Single : A 18 MET CE :methyl -122:sc= -0.246 (180deg=-0.41) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -142:sc= 0.689 (180deg=-0.45) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 -5.725 6.192 -5.552 1.00 0.00 N ATOM 225 CA LEU A 15 -4.499 6.094 -6.413 1.00 0.00 C ATOM 226 C LEU A 15 -4.882 5.558 -7.804 1.00 0.00 C ATOM 227 O LEU A 15 -5.538 4.533 -7.924 1.00 0.00 O ATOM 228 CB LEU A 15 -3.496 5.140 -5.737 1.00 0.00 C ATOM 229 CG LEU A 15 -2.074 5.710 -5.776 1.00 0.00 C ATOM 230 CD1 LEU A 15 -2.009 7.036 -5.009 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.124 4.709 -5.118 1.00 0.00 C ATOM 0 HA LEU A 15 -4.047 7.079 -6.531 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.794 4.969 -4.702 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.516 4.172 -6.238 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.788 5.886 -6.813 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.993 7.428 -5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.692 7.754 -5.464 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.296 6.870 -3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.108 5.103 -5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.428 4.545 -4.084 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.158 3.764 -5.661 1.00 0.00 H new ATOM 243 N ASN A 16 -4.470 6.253 -8.850 1.00 0.00 N ATOM 244 CA ASN A 16 -4.791 5.820 -10.259 1.00 0.00 C ATOM 245 C ASN A 16 -3.895 4.630 -10.680 1.00 0.00 C ATOM 246 O ASN A 16 -3.077 4.158 -9.908 1.00 0.00 O ATOM 247 CB ASN A 16 -4.560 7.008 -11.213 1.00 0.00 C ATOM 248 CG ASN A 16 -5.773 7.945 -11.174 1.00 0.00 C ATOM 249 OD1 ASN A 16 -6.705 7.776 -11.933 1.00 0.00 O ATOM 250 ND2 ASN A 16 -5.804 8.930 -10.318 1.00 0.00 N ATOM 0 H ASN A 16 -3.920 7.110 -8.786 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.832 5.500 -10.306 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.660 7.550 -10.923 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.401 6.646 -12.229 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.610 9.555 -10.288 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.023 9.075 -9.679 1.00 0.00 H new ATOM 257 N SER A 17 -4.047 4.143 -11.904 1.00 0.00 N ATOM 258 CA SER A 17 -3.207 2.984 -12.392 1.00 0.00 C ATOM 259 C SER A 17 -1.732 3.393 -12.522 1.00 0.00 C ATOM 260 O SER A 17 -0.843 2.643 -12.160 1.00 0.00 O ATOM 261 CB SER A 17 -3.730 2.476 -13.748 1.00 0.00 C ATOM 262 OG SER A 17 -3.832 3.564 -14.666 1.00 0.00 O ATOM 0 H SER A 17 -4.717 4.500 -12.585 1.00 0.00 H new ATOM 0 HA SER A 17 -3.281 2.182 -11.658 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.058 1.715 -14.145 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.704 2.005 -13.619 1.00 0.00 H new ATOM 0 HG SER A 17 -2.947 3.763 -15.037 1.00 0.00 H new ATOM 268 N MET A 18 -1.490 4.580 -13.018 1.00 0.00 N ATOM 269 CA MET A 18 -0.081 5.102 -13.182 1.00 0.00 C ATOM 270 C MET A 18 0.511 5.571 -11.837 1.00 0.00 C ATOM 271 O MET A 18 1.720 5.625 -11.678 1.00 0.00 O ATOM 272 CB MET A 18 -0.067 6.265 -14.191 1.00 0.00 C ATOM 273 CG MET A 18 0.418 5.767 -15.558 1.00 0.00 C ATOM 274 SD MET A 18 -0.921 4.883 -16.399 1.00 0.00 S ATOM 275 CE MET A 18 -0.294 3.205 -16.140 1.00 0.00 C ATOM 0 H MET A 18 -2.216 5.227 -13.324 1.00 0.00 H new ATOM 0 HA MET A 18 0.536 4.285 -13.554 1.00 0.00 H new ATOM 0 HB2 MET A 18 -1.067 6.690 -14.283 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.586 7.061 -13.832 1.00 0.00 H new ATOM 0 HG2 MET A 18 0.748 6.609 -16.166 1.00 0.00 H new ATOM 0 HG3 MET A 18 1.278 5.109 -15.432 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.159 2.714 -17.104 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.662 3.250 -15.619 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.007 2.638 -15.541 1.00 0.00 H new ATOM 285 N GLU A 19 -0.326 5.887 -10.880 1.00 0.00 N ATOM 286 CA GLU A 19 0.156 6.336 -9.526 1.00 0.00 C ATOM 287 C GLU A 19 0.370 5.106 -8.627 1.00 0.00 C ATOM 288 O GLU A 19 1.357 5.013 -7.916 1.00 0.00 O ATOM 289 CB GLU A 19 -0.895 7.238 -8.855 1.00 0.00 C ATOM 290 CG GLU A 19 -1.243 8.439 -9.745 1.00 0.00 C ATOM 291 CD GLU A 19 -2.148 9.404 -8.968 1.00 0.00 C ATOM 292 OE1 GLU A 19 -3.288 9.046 -8.709 1.00 0.00 O ATOM 293 OE2 GLU A 19 -1.686 10.484 -8.645 1.00 0.00 O ATOM 0 H GLU A 19 -1.341 5.854 -10.977 1.00 0.00 H new ATOM 0 HA GLU A 19 1.087 6.887 -9.657 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.796 6.660 -8.650 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.517 7.590 -7.895 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.332 8.950 -10.058 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.746 8.101 -10.651 1.00 0.00 H new ATOM 300 N ARG A 20 -0.575 4.179 -8.645 1.00 0.00 N ATOM 301 CA ARG A 20 -0.494 2.952 -7.786 1.00 0.00 C ATOM 302 C ARG A 20 0.559 1.955 -8.266 1.00 0.00 C ATOM 303 O ARG A 20 1.098 1.216 -7.472 1.00 0.00 O ATOM 304 CB ARG A 20 -1.879 2.303 -7.725 1.00 0.00 C ATOM 305 CG ARG A 20 -1.964 1.281 -6.586 1.00 0.00 C ATOM 306 CD ARG A 20 -3.429 0.879 -6.379 1.00 0.00 C ATOM 307 NE ARG A 20 -3.957 0.215 -7.617 1.00 0.00 N ATOM 308 CZ ARG A 20 -5.058 0.647 -8.190 1.00 0.00 C ATOM 309 NH1 ARG A 20 -5.038 1.740 -8.918 1.00 0.00 N ATOM 310 NH2 ARG A 20 -6.175 -0.020 -8.036 1.00 0.00 N ATOM 0 H ARG A 20 -1.409 4.228 -9.230 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.177 3.257 -6.789 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.638 3.073 -7.584 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.095 1.812 -8.674 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.363 0.403 -6.823 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.558 1.706 -5.668 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.513 0.202 -5.529 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.027 1.760 -6.145 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.457 -0.579 -8.017 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.166 2.256 -9.040 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.894 2.073 -9.362 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.188 -0.871 -7.473 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.032 0.311 -8.479 1.00 0.00 H new ATOM 324 N VAL A 21 0.869 1.949 -9.526 1.00 0.00 N ATOM 325 CA VAL A 21 1.926 1.013 -10.065 1.00 0.00 C ATOM 326 C VAL A 21 3.297 1.356 -9.439 1.00 0.00 C ATOM 327 O VAL A 21 4.040 0.475 -9.038 1.00 0.00 O ATOM 328 CB VAL A 21 1.970 1.113 -11.609 1.00 0.00 C ATOM 329 CG1 VAL A 21 2.239 2.563 -12.036 1.00 0.00 C ATOM 330 CG2 VAL A 21 3.069 0.200 -12.174 1.00 0.00 C ATOM 0 H VAL A 21 0.439 2.554 -10.226 1.00 0.00 H new ATOM 0 HA VAL A 21 1.681 -0.015 -9.797 1.00 0.00 H new ATOM 0 HB VAL A 21 1.005 0.793 -12.003 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.268 2.622 -13.124 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.445 3.207 -11.658 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.196 2.891 -11.629 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.087 0.282 -13.261 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.036 0.502 -11.771 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.865 -0.833 -11.891 1.00 0.00 H new ATOM 340 N GLU A 22 3.589 2.628 -9.318 1.00 0.00 N ATOM 341 CA GLU A 22 4.871 3.088 -8.679 1.00 0.00 C ATOM 342 C GLU A 22 4.737 2.946 -7.153 1.00 0.00 C ATOM 343 O GLU A 22 5.680 2.567 -6.486 1.00 0.00 O ATOM 344 CB GLU A 22 5.155 4.555 -9.046 1.00 0.00 C ATOM 345 CG GLU A 22 5.732 4.642 -10.471 1.00 0.00 C ATOM 346 CD GLU A 22 7.129 4.004 -10.522 1.00 0.00 C ATOM 347 OE1 GLU A 22 8.078 4.658 -10.119 1.00 0.00 O ATOM 348 OE2 GLU A 22 7.224 2.868 -10.959 1.00 0.00 O ATOM 0 H GLU A 22 2.984 3.384 -9.640 1.00 0.00 H new ATOM 0 HA GLU A 22 5.699 2.478 -9.040 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.237 5.139 -8.981 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.858 4.987 -8.334 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.068 4.135 -11.171 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.789 5.684 -10.784 1.00 0.00 H new ATOM 355 N TRP A 23 3.551 3.212 -6.613 1.00 0.00 N ATOM 356 CA TRP A 23 3.293 3.055 -5.139 1.00 0.00 C ATOM 357 C TRP A 23 3.479 1.565 -4.763 1.00 0.00 C ATOM 358 O TRP A 23 4.105 1.258 -3.770 1.00 0.00 O ATOM 359 CB TRP A 23 1.852 3.516 -4.854 1.00 0.00 C ATOM 360 CG TRP A 23 1.479 3.323 -3.416 1.00 0.00 C ATOM 361 CD1 TRP A 23 1.696 4.215 -2.425 1.00 0.00 C ATOM 362 CD2 TRP A 23 0.806 2.186 -2.806 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.203 3.694 -1.243 1.00 0.00 N ATOM 364 CE2 TRP A 23 0.647 2.444 -1.427 1.00 0.00 C ATOM 365 CE3 TRP A 23 0.328 0.966 -3.312 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.033 1.523 -0.578 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.289 0.037 -2.462 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.436 0.315 -1.097 1.00 0.00 C ATOM 0 H TRP A 23 2.745 3.536 -7.147 1.00 0.00 H new ATOM 0 HA TRP A 23 3.984 3.655 -4.547 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.748 4.568 -5.118 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.161 2.959 -5.486 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.175 5.176 -2.537 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.245 4.175 -0.344 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.436 0.742 -4.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.079 1.743 0.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.653 -0.898 -2.862 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.912 -0.404 -0.447 1.00 0.00 H new ATOM 379 N LEU A 24 2.962 0.656 -5.583 1.00 0.00 N ATOM 380 CA LEU A 24 3.115 -0.824 -5.341 1.00 0.00 C ATOM 381 C LEU A 24 4.603 -1.194 -5.474 1.00 0.00 C ATOM 382 O LEU A 24 5.144 -1.889 -4.634 1.00 0.00 O ATOM 383 CB LEU A 24 2.303 -1.607 -6.397 1.00 0.00 C ATOM 384 CG LEU A 24 0.797 -1.492 -6.115 1.00 0.00 C ATOM 385 CD1 LEU A 24 0.012 -1.910 -7.360 1.00 0.00 C ATOM 386 CD2 LEU A 24 0.415 -2.406 -4.944 1.00 0.00 C ATOM 0 H LEU A 24 2.432 0.889 -6.423 1.00 0.00 H new ATOM 0 HA LEU A 24 2.751 -1.075 -4.345 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.523 -1.221 -7.392 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.601 -2.655 -6.389 1.00 0.00 H new ATOM 0 HG LEU A 24 0.559 -0.460 -5.859 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.057 -1.829 -7.161 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.276 -1.258 -8.193 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.256 -2.941 -7.615 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.654 -2.320 -4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.656 -3.439 -5.195 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.971 -2.110 -4.055 1.00 0.00 H new ATOM 398 N ARG A 25 5.262 -0.697 -6.518 1.00 0.00 N ATOM 399 CA ARG A 25 6.730 -0.959 -6.733 1.00 0.00 C ATOM 400 C ARG A 25 7.521 -0.423 -5.513 1.00 0.00 C ATOM 401 O ARG A 25 8.402 -1.095 -5.003 1.00 0.00 O ATOM 402 CB ARG A 25 7.162 -0.252 -8.037 1.00 0.00 C ATOM 403 CG ARG A 25 8.692 -0.279 -8.219 1.00 0.00 C ATOM 404 CD ARG A 25 9.144 0.967 -8.996 1.00 0.00 C ATOM 405 NE ARG A 25 8.761 2.207 -8.245 1.00 0.00 N ATOM 406 CZ ARG A 25 9.642 2.841 -7.521 1.00 0.00 C ATOM 407 NH1 ARG A 25 9.935 2.405 -6.321 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.230 3.909 -8.000 1.00 0.00 N ATOM 0 H ARG A 25 4.831 -0.114 -7.235 1.00 0.00 H new ATOM 0 HA ARG A 25 6.931 -2.026 -6.827 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.685 -0.737 -8.889 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.815 0.781 -8.023 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.183 -0.311 -7.246 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.988 -1.181 -8.755 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.223 0.941 -9.145 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.686 0.975 -9.985 1.00 0.00 H new ATOM 0 HE ARG A 25 7.805 2.557 -8.301 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.475 1.572 -5.955 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.623 2.899 -5.753 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.999 4.242 -8.936 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.919 4.407 -7.437 1.00 0.00 H new ATOM 422 N LYS A 26 7.180 0.765 -5.028 1.00 0.00 N ATOM 423 CA LYS A 26 7.864 1.346 -3.820 1.00 0.00 C ATOM 424 C LYS A 26 7.489 0.522 -2.569 1.00 0.00 C ATOM 425 O LYS A 26 8.311 0.321 -1.697 1.00 0.00 O ATOM 426 CB LYS A 26 7.429 2.809 -3.630 1.00 0.00 C ATOM 427 CG LYS A 26 8.499 3.577 -2.837 1.00 0.00 C ATOM 428 CD LYS A 26 7.873 4.224 -1.590 1.00 0.00 C ATOM 429 CE LYS A 26 8.364 3.510 -0.321 1.00 0.00 C ATOM 430 NZ LYS A 26 9.713 4.027 0.068 1.00 0.00 N ATOM 0 H LYS A 26 6.450 1.356 -5.426 1.00 0.00 H new ATOM 0 HA LYS A 26 8.944 1.311 -3.964 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.276 3.280 -4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.476 2.848 -3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.299 2.899 -2.541 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.948 4.344 -3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.138 5.281 -1.547 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.786 4.170 -1.650 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.656 3.669 0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.414 2.435 -0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.037 3.539 0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.387 3.853 -0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.653 5.049 0.252 1.00 0.00 H new ATOM 444 N LYS A 27 6.260 0.023 -2.497 1.00 0.00 N ATOM 445 CA LYS A 27 5.824 -0.815 -1.325 1.00 0.00 C ATOM 446 C LYS A 27 6.261 -2.298 -1.483 1.00 0.00 C ATOM 447 O LYS A 27 5.907 -3.132 -0.664 1.00 0.00 O ATOM 448 CB LYS A 27 4.288 -0.717 -1.179 1.00 0.00 C ATOM 449 CG LYS A 27 3.905 -0.403 0.280 1.00 0.00 C ATOM 450 CD LYS A 27 4.460 0.972 0.707 1.00 0.00 C ATOM 451 CE LYS A 27 3.729 2.100 -0.039 1.00 0.00 C ATOM 452 NZ LYS A 27 4.552 2.591 -1.192 1.00 0.00 N ATOM 0 H LYS A 27 5.542 0.165 -3.207 1.00 0.00 H new ATOM 0 HA LYS A 27 6.308 -0.433 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.903 0.061 -1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.826 -1.655 -1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.820 -0.411 0.386 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.296 -1.179 0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.340 1.102 1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.528 1.021 0.497 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.766 1.740 -0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.525 2.923 0.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.452 3.623 -1.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.551 2.352 -1.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.224 2.139 -2.070 1.00 0.00 H new