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 Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -150:sc= -1.23 (180deg=-1.98!) USER MOD Single : A 26 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0298) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= -0.376 (180deg=-0.376) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 -5.204 4.030 1.064 1.00 0.00 N ATOM 225 CA LEU A 15 -4.453 4.021 -0.238 1.00 0.00 C ATOM 226 C LEU A 15 -5.346 4.494 -1.400 1.00 0.00 C ATOM 227 O LEU A 15 -6.283 3.822 -1.805 1.00 0.00 O ATOM 228 CB LEU A 15 -3.909 2.611 -0.531 1.00 0.00 C ATOM 229 CG LEU A 15 -2.387 2.609 -0.355 1.00 0.00 C ATOM 230 CD1 LEU A 15 -1.874 1.183 -0.146 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.723 3.195 -1.593 1.00 0.00 C ATOM 0 HA LEU A 15 -3.617 4.715 -0.147 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.365 1.885 0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.170 2.312 -1.546 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.142 3.212 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.791 1.200 -0.023 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.334 0.758 0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.131 0.573 -1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.641 3.191 -1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.985 2.595 -2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.067 4.219 -1.740 1.00 0.00 H new ATOM 243 N ASN A 16 -5.030 5.658 -1.924 1.00 0.00 N ATOM 244 CA ASN A 16 -5.797 6.265 -3.074 1.00 0.00 C ATOM 245 C ASN A 16 -5.004 6.042 -4.393 1.00 0.00 C ATOM 246 O ASN A 16 -4.125 5.195 -4.453 1.00 0.00 O ATOM 247 CB ASN A 16 -6.011 7.793 -2.844 1.00 0.00 C ATOM 248 CG ASN A 16 -5.977 8.164 -1.350 1.00 0.00 C ATOM 249 OD1 ASN A 16 -4.984 8.665 -0.867 1.00 0.00 O ATOM 250 ND2 ASN A 16 -7.019 7.940 -0.597 1.00 0.00 N ATOM 0 H ASN A 16 -4.252 6.231 -1.596 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.773 5.784 -3.142 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.238 8.351 -3.373 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.969 8.093 -3.270 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.995 8.186 0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.857 7.519 -0.998 1.00 0.00 H new ATOM 257 N SER A 17 -5.312 6.793 -5.450 1.00 0.00 N ATOM 258 CA SER A 17 -4.586 6.633 -6.766 1.00 0.00 C ATOM 259 C SER A 17 -3.127 7.085 -6.644 1.00 0.00 C ATOM 260 O SER A 17 -2.211 6.343 -6.962 1.00 0.00 O ATOM 261 CB SER A 17 -5.291 7.455 -7.856 1.00 0.00 C ATOM 262 OG SER A 17 -6.565 6.884 -8.128 1.00 0.00 O ATOM 0 H SER A 17 -6.038 7.510 -5.451 1.00 0.00 H new ATOM 0 HA SER A 17 -4.601 5.578 -7.038 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.406 8.489 -7.530 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.686 7.472 -8.763 1.00 0.00 H new ATOM 0 HG SER A 17 -7.017 7.408 -8.822 1.00 0.00 H new ATOM 268 N MET A 18 -2.925 8.289 -6.173 1.00 0.00 N ATOM 269 CA MET A 18 -1.529 8.845 -5.996 1.00 0.00 C ATOM 270 C MET A 18 -0.793 8.171 -4.819 1.00 0.00 C ATOM 271 O MET A 18 0.427 8.186 -4.760 1.00 0.00 O ATOM 272 CB MET A 18 -1.587 10.366 -5.784 1.00 0.00 C ATOM 273 CG MET A 18 -1.882 11.065 -7.119 1.00 0.00 C ATOM 274 SD MET A 18 -0.411 11.011 -8.181 1.00 0.00 S ATOM 275 CE MET A 18 -0.969 9.704 -9.305 1.00 0.00 C ATOM 0 H MET A 18 -3.672 8.927 -5.897 1.00 0.00 H new ATOM 0 HA MET A 18 -0.968 8.630 -6.905 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.360 10.612 -5.055 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.641 10.722 -5.377 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.720 10.577 -7.618 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.175 12.100 -6.941 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.107 9.148 -9.673 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.637 9.027 -8.773 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.499 10.150 -10.146 1.00 0.00 H new ATOM 285 N GLU A 19 -1.521 7.554 -3.922 1.00 0.00 N ATOM 286 CA GLU A 19 -0.897 6.829 -2.769 1.00 0.00 C ATOM 287 C GLU A 19 -0.454 5.431 -3.236 1.00 0.00 C ATOM 288 O GLU A 19 0.556 4.947 -2.789 1.00 0.00 O ATOM 289 CB GLU A 19 -1.914 6.711 -1.623 1.00 0.00 C ATOM 290 CG GLU A 19 -1.264 7.083 -0.279 1.00 0.00 C ATOM 291 CD GLU A 19 -0.910 5.816 0.511 1.00 0.00 C ATOM 292 OE1 GLU A 19 0.159 5.274 0.277 1.00 0.00 O ATOM 293 OE2 GLU A 19 -1.713 5.409 1.339 1.00 0.00 O ATOM 0 H GLU A 19 -2.540 7.521 -3.940 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.028 7.380 -2.409 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.764 7.366 -1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.300 5.693 -1.576 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.365 7.674 -0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.945 7.704 0.303 1.00 0.00 H new ATOM 300 N ARG A 20 -1.208 4.788 -4.132 1.00 0.00 N ATOM 301 CA ARG A 20 -0.843 3.406 -4.639 1.00 0.00 C ATOM 302 C ARG A 20 0.389 3.450 -5.554 1.00 0.00 C ATOM 303 O ARG A 20 1.229 2.571 -5.517 1.00 0.00 O ATOM 304 CB ARG A 20 -2.063 2.803 -5.374 1.00 0.00 C ATOM 305 CG ARG A 20 -2.027 1.264 -5.369 1.00 0.00 C ATOM 306 CD ARG A 20 -2.304 0.711 -3.953 1.00 0.00 C ATOM 307 NE ARG A 20 -3.708 0.184 -3.876 1.00 0.00 N ATOM 308 CZ ARG A 20 -4.256 -0.100 -2.716 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.696 -0.981 -1.920 1.00 0.00 N ATOM 310 NH2 ARG A 20 -5.374 0.489 -2.362 1.00 0.00 N ATOM 0 H ARG A 20 -2.065 5.170 -4.532 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.582 2.773 -3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.981 3.147 -4.898 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.083 3.163 -6.403 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.769 0.877 -6.067 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.053 0.918 -5.715 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.595 -0.083 -3.718 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.160 1.497 -3.212 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.242 0.045 -4.734 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.833 -1.447 -2.201 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.123 -1.200 -1.020 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.814 1.165 -2.987 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.803 0.271 -1.462 1.00 0.00 H new ATOM 324 N VAL A 21 0.510 4.478 -6.332 1.00 0.00 N ATOM 325 CA VAL A 21 1.709 4.644 -7.238 1.00 0.00 C ATOM 326 C VAL A 21 2.966 4.894 -6.375 1.00 0.00 C ATOM 327 O VAL A 21 4.018 4.325 -6.621 1.00 0.00 O ATOM 328 CB VAL A 21 1.443 5.796 -8.240 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.064 7.074 -7.486 1.00 0.00 C ATOM 330 CG2 VAL A 21 2.679 6.059 -9.113 1.00 0.00 C ATOM 0 H VAL A 21 -0.174 5.233 -6.392 1.00 0.00 H new ATOM 0 HA VAL A 21 1.881 3.739 -7.820 1.00 0.00 H new ATOM 0 HB VAL A 21 0.617 5.499 -8.886 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.879 7.877 -8.200 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.163 6.896 -6.899 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.879 7.360 -6.822 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.467 6.872 -9.808 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.521 6.335 -8.478 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.927 5.158 -9.673 1.00 0.00 H new ATOM 340 N GLU A 22 2.824 5.684 -5.335 1.00 0.00 N ATOM 341 CA GLU A 22 3.956 5.943 -4.375 1.00 0.00 C ATOM 342 C GLU A 22 4.143 4.676 -3.516 1.00 0.00 C ATOM 343 O GLU A 22 5.257 4.283 -3.225 1.00 0.00 O ATOM 344 CB GLU A 22 3.627 7.155 -3.488 1.00 0.00 C ATOM 345 CG GLU A 22 4.881 7.610 -2.717 1.00 0.00 C ATOM 346 CD GLU A 22 5.940 8.158 -3.685 1.00 0.00 C ATOM 347 OE1 GLU A 22 5.829 9.311 -4.067 1.00 0.00 O ATOM 348 OE2 GLU A 22 6.846 7.414 -4.026 1.00 0.00 O ATOM 0 H GLU A 22 1.957 6.170 -5.104 1.00 0.00 H new ATOM 0 HA GLU A 22 4.875 6.167 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.253 7.974 -4.103 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.834 6.896 -2.786 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.610 8.378 -1.992 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.293 6.772 -2.155 1.00 0.00 H new ATOM 355 N TRP A 23 3.039 4.017 -3.172 1.00 0.00 N ATOM 356 CA TRP A 23 3.059 2.725 -2.401 1.00 0.00 C ATOM 357 C TRP A 23 4.001 1.766 -3.142 1.00 0.00 C ATOM 358 O TRP A 23 4.917 1.215 -2.572 1.00 0.00 O ATOM 359 CB TRP A 23 1.587 2.176 -2.368 1.00 0.00 C ATOM 360 CG TRP A 23 1.453 0.719 -2.792 1.00 0.00 C ATOM 361 CD1 TRP A 23 0.740 0.237 -3.823 1.00 0.00 C ATOM 362 CD2 TRP A 23 2.068 -0.413 -2.189 1.00 0.00 C ATOM 363 NE1 TRP A 23 0.867 -1.144 -3.850 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.687 -1.587 -2.842 1.00 0.00 C ATOM 365 CE3 TRP A 23 2.903 -0.480 -1.135 1.00 0.00 C ATOM 366 CZ2 TRP A 23 2.146 -2.834 -2.416 1.00 0.00 C ATOM 367 CZ3 TRP A 23 3.397 -1.709 -0.672 1.00 0.00 C ATOM 368 CH2 TRP A 23 3.009 -2.897 -1.315 1.00 0.00 C ATOM 0 H TRP A 23 2.100 4.340 -3.406 1.00 0.00 H new ATOM 0 HA TRP A 23 3.413 2.846 -1.377 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.193 2.286 -1.358 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.967 2.791 -3.021 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.162 0.828 -4.518 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.410 -1.751 -4.530 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.199 0.431 -0.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.841 -3.735 -2.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.070 -1.742 0.172 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.373 -3.851 -0.963 1.00 0.00 H new ATOM 379 N LEU A 24 3.732 1.584 -4.416 1.00 0.00 N ATOM 380 CA LEU A 24 4.534 0.680 -5.284 1.00 0.00 C ATOM 381 C LEU A 24 6.029 1.099 -5.258 1.00 0.00 C ATOM 382 O LEU A 24 6.901 0.247 -5.214 1.00 0.00 O ATOM 383 CB LEU A 24 3.910 0.691 -6.722 1.00 0.00 C ATOM 384 CG LEU A 24 4.893 1.157 -7.822 1.00 0.00 C ATOM 385 CD1 LEU A 24 5.783 -0.012 -8.271 1.00 0.00 C ATOM 386 CD2 LEU A 24 4.094 1.670 -9.024 1.00 0.00 C ATOM 0 H LEU A 24 2.961 2.045 -4.899 1.00 0.00 H new ATOM 0 HA LEU A 24 4.504 -0.346 -4.916 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.557 -0.312 -6.963 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.038 1.345 -6.725 1.00 0.00 H new ATOM 0 HG LEU A 24 5.524 1.951 -7.422 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.470 0.330 -9.045 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.352 -0.384 -7.419 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.159 -0.813 -8.668 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.781 2.000 -9.803 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.464 0.869 -9.411 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.468 2.507 -8.714 1.00 0.00 H new ATOM 398 N ARG A 25 6.319 2.398 -5.247 1.00 0.00 N ATOM 399 CA ARG A 25 7.749 2.876 -5.172 1.00 0.00 C ATOM 400 C ARG A 25 8.359 2.380 -3.841 1.00 0.00 C ATOM 401 O ARG A 25 9.492 1.932 -3.805 1.00 0.00 O ATOM 402 CB ARG A 25 7.802 4.413 -5.238 1.00 0.00 C ATOM 403 CG ARG A 25 7.361 4.889 -6.630 1.00 0.00 C ATOM 404 CD ARG A 25 8.086 6.190 -6.990 1.00 0.00 C ATOM 405 NE ARG A 25 7.175 7.064 -7.790 1.00 0.00 N ATOM 406 CZ ARG A 25 6.427 7.957 -7.194 1.00 0.00 C ATOM 407 NH1 ARG A 25 6.899 9.158 -6.968 1.00 0.00 N ATOM 408 NH2 ARG A 25 5.209 7.646 -6.829 1.00 0.00 N ATOM 0 H ARG A 25 5.623 3.142 -5.287 1.00 0.00 H new ATOM 0 HA ARG A 25 8.317 2.480 -6.014 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.153 4.842 -4.474 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.814 4.761 -5.028 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.581 4.122 -7.373 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.283 5.047 -6.645 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.399 6.707 -6.083 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.989 5.970 -7.560 1.00 0.00 H new ATOM 0 HE ARG A 25 7.136 6.964 -8.804 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.848 9.396 -7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.317 9.855 -6.504 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.846 6.710 -7.009 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.623 8.340 -6.364 1.00 0.00 H new ATOM 422 N LYS A 26 7.579 2.408 -2.763 1.00 0.00 N ATOM 423 CA LYS A 26 8.054 1.887 -1.435 1.00 0.00 C ATOM 424 C LYS A 26 8.109 0.341 -1.493 1.00 0.00 C ATOM 425 O LYS A 26 9.026 -0.259 -0.958 1.00 0.00 O ATOM 426 CB LYS A 26 7.086 2.331 -0.322 1.00 0.00 C ATOM 427 CG LYS A 26 7.535 3.682 0.259 1.00 0.00 C ATOM 428 CD LYS A 26 6.757 4.828 -0.407 1.00 0.00 C ATOM 429 CE LYS A 26 7.622 5.495 -1.490 1.00 0.00 C ATOM 430 NZ LYS A 26 7.876 6.924 -1.133 1.00 0.00 N ATOM 0 H LYS A 26 6.627 2.775 -2.757 1.00 0.00 H new ATOM 0 HA LYS A 26 9.046 2.284 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.075 2.415 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.056 1.579 0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.369 3.697 1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.605 3.818 0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.838 4.445 -0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.467 5.565 0.342 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.568 4.963 -1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.120 5.437 -2.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.343 7.403 -1.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.973 7.396 -0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.489 6.969 -0.294 1.00 0.00 H new ATOM 444 N LYS A 27 7.144 -0.300 -2.166 1.00 0.00 N ATOM 445 CA LYS A 27 7.141 -1.802 -2.295 1.00 0.00 C ATOM 446 C LYS A 27 8.340 -2.290 -3.150 1.00 0.00 C ATOM 447 O LYS A 27 8.750 -3.432 -3.046 1.00 0.00 O ATOM 448 CB LYS A 27 5.766 -2.296 -2.831 1.00 0.00 C ATOM 449 CG LYS A 27 5.744 -2.564 -4.351 1.00 0.00 C ATOM 450 CD LYS A 27 4.634 -3.577 -4.678 1.00 0.00 C ATOM 451 CE LYS A 27 3.503 -2.894 -5.461 1.00 0.00 C ATOM 452 NZ LYS A 27 3.868 -2.807 -6.907 1.00 0.00 N ATOM 0 H LYS A 27 6.363 0.166 -2.627 1.00 0.00 H new ATOM 0 HA LYS A 27 7.273 -2.246 -1.308 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.491 -3.211 -2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.006 -1.552 -2.593 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.573 -1.634 -4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.710 -2.949 -4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.044 -4.400 -5.262 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.240 -4.005 -3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.576 -3.456 -5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.323 -1.896 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.054 -2.454 -7.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.671 -2.157 -7.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.133 -3.750 -7.255 1.00 0.00 H new