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= -0.0533 X(o=-0.053,f=-0.053) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 166:sc= 0 (180deg=-0.338) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -0.0516 (180deg=-0.259) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 -3.638 -1.640 1.965 1.00 0.00 N ATOM 225 CA LEU A 15 -3.802 -1.097 0.567 1.00 0.00 C ATOM 226 C LEU A 15 -5.112 -1.606 -0.094 1.00 0.00 C ATOM 227 O LEU A 15 -6.034 -2.028 0.590 1.00 0.00 O ATOM 228 CB LEU A 15 -2.549 -1.459 -0.256 1.00 0.00 C ATOM 229 CG LEU A 15 -1.320 -0.817 0.401 1.00 0.00 C ATOM 230 CD1 LEU A 15 -0.570 -1.851 1.249 1.00 0.00 C ATOM 231 CD2 LEU A 15 -0.377 -0.269 -0.663 1.00 0.00 C ATOM 0 HA LEU A 15 -3.893 -0.012 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.429 -2.541 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.656 -1.105 -1.281 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.661 -0.002 1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.300 -1.382 1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.231 -2.232 2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.244 -2.675 0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.490 0.184 -0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.050 -1.081 -1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.896 0.483 -1.257 1.00 0.00 H new ATOM 243 N ASN A 16 -5.212 -1.533 -1.411 1.00 0.00 N ATOM 244 CA ASN A 16 -6.464 -1.982 -2.115 1.00 0.00 C ATOM 245 C ASN A 16 -6.112 -2.585 -3.499 1.00 0.00 C ATOM 246 O ASN A 16 -6.135 -3.793 -3.662 1.00 0.00 O ATOM 247 CB ASN A 16 -7.418 -0.768 -2.238 1.00 0.00 C ATOM 248 CG ASN A 16 -8.542 -1.031 -3.250 1.00 0.00 C ATOM 249 OD1 ASN A 16 -9.412 -1.843 -3.018 1.00 0.00 O ATOM 250 ND2 ASN A 16 -8.559 -0.362 -4.371 1.00 0.00 N ATOM 0 H ASN A 16 -4.478 -1.181 -2.026 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.964 -2.765 -1.545 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.851 -0.545 -1.263 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.851 0.111 -2.544 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.303 -0.523 -5.050 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.828 0.322 -4.568 1.00 0.00 H new ATOM 257 N SER A 17 -5.798 -1.757 -4.487 1.00 0.00 N ATOM 258 CA SER A 17 -5.457 -2.272 -5.856 1.00 0.00 C ATOM 259 C SER A 17 -4.206 -1.545 -6.359 1.00 0.00 C ATOM 260 O SER A 17 -3.101 -2.015 -6.147 1.00 0.00 O ATOM 261 CB SER A 17 -6.671 -2.080 -6.792 1.00 0.00 C ATOM 262 OG SER A 17 -6.325 -2.469 -8.118 1.00 0.00 O ATOM 0 H SER A 17 -5.765 -0.742 -4.395 1.00 0.00 H new ATOM 0 HA SER A 17 -5.235 -3.339 -5.830 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.513 -2.674 -6.437 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.989 -1.038 -6.780 1.00 0.00 H new ATOM 0 HG SER A 17 -7.099 -2.347 -8.707 1.00 0.00 H new ATOM 268 N MET A 18 -4.370 -0.391 -6.972 1.00 0.00 N ATOM 269 CA MET A 18 -3.188 0.418 -7.459 1.00 0.00 C ATOM 270 C MET A 18 -2.313 0.862 -6.269 1.00 0.00 C ATOM 271 O MET A 18 -1.136 1.121 -6.428 1.00 0.00 O ATOM 272 CB MET A 18 -3.669 1.647 -8.248 1.00 0.00 C ATOM 273 CG MET A 18 -2.602 2.054 -9.271 1.00 0.00 C ATOM 274 SD MET A 18 -2.980 3.703 -9.916 1.00 0.00 S ATOM 275 CE MET A 18 -1.281 4.328 -9.962 1.00 0.00 C ATOM 0 H MET A 18 -5.279 0.032 -7.159 1.00 0.00 H new ATOM 0 HA MET A 18 -2.589 -0.210 -8.119 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.606 1.421 -8.756 1.00 0.00 H new ATOM 0 HB3 MET A 18 -3.867 2.474 -7.566 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.617 2.051 -8.805 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.571 1.331 -10.087 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.245 5.240 -10.558 1.00 0.00 H new ATOM 0 HE2 MET A 18 -0.945 4.544 -8.948 1.00 0.00 H new ATOM 0 HE3 MET A 18 -0.629 3.577 -10.408 1.00 0.00 H new ATOM 285 N GLU A 19 -2.867 0.888 -5.077 1.00 0.00 N ATOM 286 CA GLU A 19 -2.068 1.238 -3.857 1.00 0.00 C ATOM 287 C GLU A 19 -0.983 0.156 -3.691 1.00 0.00 C ATOM 288 O GLU A 19 0.176 0.466 -3.522 1.00 0.00 O ATOM 289 CB GLU A 19 -2.956 1.241 -2.597 1.00 0.00 C ATOM 290 CG GLU A 19 -4.211 2.106 -2.789 1.00 0.00 C ATOM 291 CD GLU A 19 -4.854 2.357 -1.422 1.00 0.00 C ATOM 292 OE1 GLU A 19 -4.479 3.323 -0.779 1.00 0.00 O ATOM 293 OE2 GLU A 19 -5.702 1.572 -1.037 1.00 0.00 O ATOM 0 H GLU A 19 -3.849 0.679 -4.897 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.637 2.232 -3.976 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.251 0.219 -2.357 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.383 1.615 -1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.948 3.052 -3.261 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.917 1.605 -3.451 1.00 0.00 H new ATOM 300 N ARG A 20 -1.381 -1.114 -3.768 1.00 0.00 N ATOM 301 CA ARG A 20 -0.423 -2.276 -3.636 1.00 0.00 C ATOM 302 C ARG A 20 0.512 -2.418 -4.862 1.00 0.00 C ATOM 303 O ARG A 20 1.532 -3.077 -4.776 1.00 0.00 O ATOM 304 CB ARG A 20 -1.257 -3.561 -3.431 1.00 0.00 C ATOM 305 CG ARG A 20 -0.483 -4.620 -2.625 1.00 0.00 C ATOM 306 CD ARG A 20 -0.332 -4.180 -1.156 1.00 0.00 C ATOM 307 NE ARG A 20 -1.445 -4.766 -0.343 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.207 -5.727 0.513 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.811 -5.440 1.730 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.375 -6.974 0.150 1.00 0.00 N ATOM 0 H ARG A 20 -2.351 -1.391 -3.920 1.00 0.00 H new ATOM 0 HA ARG A 20 0.229 -2.099 -2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.184 -3.315 -2.912 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.535 -3.973 -4.401 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.006 -5.575 -2.672 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.501 -4.774 -3.067 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.631 -4.508 -0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.350 -3.092 -1.087 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.395 -4.414 -0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.688 -4.467 2.010 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.626 -6.190 2.396 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.690 -7.192 -0.795 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.191 -7.727 0.813 1.00 0.00 H new ATOM 324 N VAL A 21 0.198 -1.791 -5.972 1.00 0.00 N ATOM 325 CA VAL A 21 1.098 -1.874 -7.192 1.00 0.00 C ATOM 326 C VAL A 21 2.163 -0.769 -7.104 1.00 0.00 C ATOM 327 O VAL A 21 3.338 -1.013 -7.333 1.00 0.00 O ATOM 328 CB VAL A 21 0.273 -1.830 -8.517 1.00 0.00 C ATOM 329 CG1 VAL A 21 -1.035 -2.608 -8.335 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.054 -0.394 -8.961 1.00 0.00 C ATOM 0 H VAL A 21 -0.640 -1.223 -6.096 1.00 0.00 H new ATOM 0 HA VAL A 21 1.612 -2.835 -7.207 1.00 0.00 H new ATOM 0 HB VAL A 21 0.888 -2.285 -9.293 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.609 -2.576 -9.261 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.810 -3.644 -8.083 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.617 -2.158 -7.531 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.628 -0.421 -9.887 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.638 0.102 -8.186 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.873 0.156 -9.125 1.00 0.00 H new ATOM 340 N GLU A 22 1.760 0.405 -6.680 1.00 0.00 N ATOM 341 CA GLU A 22 2.730 1.536 -6.448 1.00 0.00 C ATOM 342 C GLU A 22 3.561 1.157 -5.199 1.00 0.00 C ATOM 343 O GLU A 22 4.751 1.415 -5.133 1.00 0.00 O ATOM 344 CB GLU A 22 1.981 2.862 -6.194 1.00 0.00 C ATOM 345 CG GLU A 22 1.023 3.189 -7.358 1.00 0.00 C ATOM 346 CD GLU A 22 1.807 3.515 -8.632 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.211 4.656 -8.784 1.00 0.00 O ATOM 348 OE2 GLU A 22 1.982 2.616 -9.439 1.00 0.00 O ATOM 0 H GLU A 22 0.787 0.636 -6.480 1.00 0.00 H new ATOM 0 HA GLU A 22 3.363 1.682 -7.323 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.418 2.793 -5.263 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.700 3.672 -6.072 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.361 2.342 -7.539 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.391 4.035 -7.088 1.00 0.00 H new ATOM 355 N TRP A 23 2.914 0.487 -4.239 1.00 0.00 N ATOM 356 CA TRP A 23 3.577 -0.020 -2.989 1.00 0.00 C ATOM 357 C TRP A 23 4.776 -0.889 -3.400 1.00 0.00 C ATOM 358 O TRP A 23 5.901 -0.642 -3.007 1.00 0.00 O ATOM 359 CB TRP A 23 2.503 -0.867 -2.210 1.00 0.00 C ATOM 360 CG TRP A 23 3.019 -2.193 -1.668 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.522 -3.417 -1.918 1.00 0.00 C ATOM 362 CD2 TRP A 23 4.133 -2.401 -0.805 1.00 0.00 C ATOM 363 NE1 TRP A 23 3.265 -4.356 -1.213 1.00 0.00 N ATOM 364 CE2 TRP A 23 4.277 -3.758 -0.505 1.00 0.00 C ATOM 365 CE3 TRP A 23 4.993 -1.509 -0.272 1.00 0.00 C ATOM 366 CZ2 TRP A 23 5.289 -4.208 0.343 1.00 0.00 C ATOM 367 CZ3 TRP A 23 6.030 -1.913 0.580 1.00 0.00 C ATOM 368 CH2 TRP A 23 6.174 -3.274 0.897 1.00 0.00 C ATOM 0 H TRP A 23 1.918 0.271 -4.287 1.00 0.00 H new ATOM 0 HA TRP A 23 3.939 0.787 -2.352 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.122 -0.273 -1.379 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.661 -1.063 -2.874 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.682 -3.635 -2.562 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.082 -5.359 -1.221 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.880 -0.461 -0.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.389 -5.259 0.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.713 -1.184 0.990 1.00 0.00 H new ATOM 0 HH2 TRP A 23 6.961 -3.598 1.562 1.00 0.00 H new ATOM 379 N LEU A 24 4.490 -1.922 -4.164 1.00 0.00 N ATOM 380 CA LEU A 24 5.527 -2.890 -4.622 1.00 0.00 C ATOM 381 C LEU A 24 6.692 -2.169 -5.333 1.00 0.00 C ATOM 382 O LEU A 24 7.835 -2.550 -5.157 1.00 0.00 O ATOM 383 CB LEU A 24 4.885 -3.912 -5.582 1.00 0.00 C ATOM 384 CG LEU A 24 4.084 -4.958 -4.791 1.00 0.00 C ATOM 385 CD1 LEU A 24 3.087 -5.652 -5.724 1.00 0.00 C ATOM 386 CD2 LEU A 24 5.034 -6.005 -4.192 1.00 0.00 C ATOM 0 H LEU A 24 3.549 -2.134 -4.495 1.00 0.00 H new ATOM 0 HA LEU A 24 5.930 -3.401 -3.748 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.230 -3.398 -6.285 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.659 -4.405 -6.170 1.00 0.00 H new ATOM 0 HG LEU A 24 3.547 -4.459 -3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.519 -6.394 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.404 -4.912 -6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.627 -6.144 -6.532 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.457 -6.742 -3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.579 -6.503 -4.994 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.741 -5.514 -3.523 1.00 0.00 H new ATOM 398 N ARG A 25 6.413 -1.119 -6.103 1.00 0.00 N ATOM 399 CA ARG A 25 7.515 -0.346 -6.790 1.00 0.00 C ATOM 400 C ARG A 25 8.470 0.214 -5.713 1.00 0.00 C ATOM 401 O ARG A 25 9.679 0.132 -5.851 1.00 0.00 O ATOM 402 CB ARG A 25 6.917 0.813 -7.598 1.00 0.00 C ATOM 403 CG ARG A 25 6.378 0.295 -8.936 1.00 0.00 C ATOM 404 CD ARG A 25 6.156 1.471 -9.893 1.00 0.00 C ATOM 405 NE ARG A 25 4.976 2.272 -9.442 1.00 0.00 N ATOM 406 CZ ARG A 25 5.129 3.507 -9.034 1.00 0.00 C ATOM 407 NH1 ARG A 25 5.220 4.476 -9.912 1.00 0.00 N ATOM 408 NH2 ARG A 25 5.178 3.771 -7.751 1.00 0.00 N ATOM 0 H ARG A 25 5.471 -0.770 -6.281 1.00 0.00 H new ATOM 0 HA ARG A 25 8.058 -1.004 -7.468 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.115 1.286 -7.032 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.676 1.575 -7.773 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.081 -0.414 -9.373 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.442 -0.241 -8.779 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.045 2.101 -9.923 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.992 1.102 -10.906 1.00 0.00 H new ATOM 0 HE ARG A 25 4.046 1.853 -9.452 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.172 4.267 -10.909 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.339 5.439 -9.598 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.097 3.015 -7.071 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.297 4.733 -7.432 1.00 0.00 H new ATOM 422 N LYS A 26 7.917 0.737 -4.625 1.00 0.00 N ATOM 423 CA LYS A 26 8.750 1.264 -3.490 1.00 0.00 C ATOM 424 C LYS A 26 9.439 0.077 -2.774 1.00 0.00 C ATOM 425 O LYS A 26 10.601 0.162 -2.416 1.00 0.00 O ATOM 426 CB LYS A 26 7.840 2.014 -2.497 1.00 0.00 C ATOM 427 CG LYS A 26 8.555 3.261 -1.948 1.00 0.00 C ATOM 428 CD LYS A 26 9.520 2.875 -0.815 1.00 0.00 C ATOM 429 CE LYS A 26 8.736 2.421 0.427 1.00 0.00 C ATOM 430 NZ LYS A 26 9.398 1.226 1.029 1.00 0.00 N ATOM 0 H LYS A 26 6.910 0.818 -4.481 1.00 0.00 H new ATOM 0 HA LYS A 26 9.508 1.948 -3.871 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.914 2.307 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.566 1.353 -1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.105 3.754 -2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.820 3.976 -1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.180 2.074 -1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.153 3.726 -0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.690 3.230 1.156 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.709 2.181 0.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.866 0.921 1.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.419 0.454 0.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.370 1.470 1.305 1.00 0.00 H new ATOM 444 N LYS A 27 8.726 -1.035 -2.585 1.00 0.00 N ATOM 445 CA LYS A 27 9.324 -2.246 -1.913 1.00 0.00 C ATOM 446 C LYS A 27 10.447 -2.883 -2.772 1.00 0.00 C ATOM 447 O LYS A 27 11.264 -3.632 -2.257 1.00 0.00 O ATOM 448 CB LYS A 27 8.193 -3.261 -1.566 1.00 0.00 C ATOM 449 CG LYS A 27 8.103 -4.442 -2.564 1.00 0.00 C ATOM 450 CD LYS A 27 7.404 -5.655 -1.918 1.00 0.00 C ATOM 451 CE LYS A 27 8.134 -6.120 -0.638 1.00 0.00 C ATOM 452 NZ LYS A 27 9.604 -6.298 -0.889 1.00 0.00 N ATOM 0 H LYS A 27 7.753 -1.146 -2.872 1.00 0.00 H new ATOM 0 HA LYS A 27 9.800 -1.936 -0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.362 -3.654 -0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.237 -2.737 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.554 -4.131 -3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.104 -4.725 -2.890 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.374 -5.395 -1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.365 -6.476 -2.634 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.983 -5.389 0.156 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.704 -7.060 -0.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.032 -6.814 -0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.743 -6.838 -1.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.056 -5.366 -0.980 1.00 0.00 H new