USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 15 LYS NZ :NH3+ 159:sc= -1.13 (180deg=-1.62!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -80:sc= 0.0131 USER MOD Single : A 27 GLN : amide:sc= -0.301 X(o=-0.3,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 8.338 1.946 -10.570 1.00 40.12 N ATOM 226 CA LYS A 15 9.342 2.991 -10.405 1.00 71.44 C ATOM 227 C LYS A 15 8.876 4.040 -9.401 1.00 72.31 C ATOM 228 O LYS A 15 9.673 4.832 -8.900 1.00 45.51 O ATOM 229 CB LYS A 15 9.642 3.655 -11.751 1.00 10.11 C ATOM 230 CG LYS A 15 8.433 4.323 -12.383 1.00 32.24 C ATOM 231 CD LYS A 15 8.266 5.752 -11.893 1.00 72.35 C ATOM 232 CE LYS A 15 6.874 5.988 -11.328 1.00 11.23 C ATOM 233 NZ LYS A 15 6.032 6.801 -12.248 1.00 52.31 N ATOM 0 HA LYS A 15 10.252 2.529 -10.024 1.00 71.44 H new ATOM 0 HB2 LYS A 15 10.427 4.399 -11.613 1.00 10.11 H new ATOM 0 HB3 LYS A 15 10.032 2.904 -12.438 1.00 10.11 H new ATOM 0 HG2 LYS A 15 8.540 4.319 -13.468 1.00 32.24 H new ATOM 0 HG3 LYS A 15 7.536 3.750 -12.149 1.00 32.24 H new ATOM 0 HD2 LYS A 15 9.012 5.965 -11.127 1.00 72.35 H new ATOM 0 HD3 LYS A 15 8.448 6.444 -12.716 1.00 72.35 H new ATOM 0 HE2 LYS A 15 6.389 5.029 -11.144 1.00 11.23 H new ATOM 0 HE3 LYS A 15 6.954 6.494 -10.366 1.00 11.23 H new ATOM 0 HZ1 LYS A 15 5.028 6.649 -12.025 1.00 52.31 H new ATOM 0 HZ2 LYS A 15 6.264 7.808 -12.132 1.00 52.31 H new ATOM 0 HZ3 LYS A 15 6.215 6.514 -13.231 1.00 52.31 H new ATOM 247 N LYS A 16 7.579 4.038 -9.110 1.00 4.34 N ATOM 248 CA LYS A 16 7.006 4.988 -8.163 1.00 25.42 C ATOM 249 C LYS A 16 7.202 4.510 -6.728 1.00 32.35 C ATOM 250 O LYS A 16 7.447 5.310 -5.825 1.00 4.11 O ATOM 251 CB LYS A 16 5.516 5.186 -8.447 1.00 51.40 C ATOM 252 CG LYS A 16 5.017 6.585 -8.128 1.00 1.01 C ATOM 253 CD LYS A 16 4.542 7.306 -9.378 1.00 41.41 C ATOM 254 CE LYS A 16 5.403 8.524 -9.680 1.00 73.42 C ATOM 255 NZ LYS A 16 5.097 9.659 -8.767 1.00 5.34 N ATOM 0 H LYS A 16 6.905 3.389 -9.516 1.00 4.34 H new ATOM 0 HA LYS A 16 7.522 5.940 -8.284 1.00 25.42 H new ATOM 0 HB2 LYS A 16 5.323 4.971 -9.498 1.00 51.40 H new ATOM 0 HB3 LYS A 16 4.944 4.464 -7.864 1.00 51.40 H new ATOM 0 HG2 LYS A 16 4.200 6.526 -7.409 1.00 1.01 H new ATOM 0 HG3 LYS A 16 5.815 7.159 -7.657 1.00 1.01 H new ATOM 0 HD2 LYS A 16 4.568 6.622 -10.226 1.00 41.41 H new ATOM 0 HD3 LYS A 16 3.505 7.615 -9.249 1.00 41.41 H new ATOM 0 HE2 LYS A 16 6.456 8.257 -9.587 1.00 73.42 H new ATOM 0 HE3 LYS A 16 5.243 8.835 -10.712 1.00 73.42 H new ATOM 0 HZ1 LYS A 16 5.704 10.469 -9.005 1.00 5.34 H new ATOM 0 HZ2 LYS A 16 4.099 9.931 -8.874 1.00 5.34 H new ATOM 0 HZ3 LYS A 16 5.274 9.371 -7.784 1.00 5.34 H new ATOM 269 N ARG A 17 7.092 3.201 -6.524 1.00 65.14 N ATOM 270 CA ARG A 17 7.257 2.617 -5.199 1.00 5.13 C ATOM 271 C ARG A 17 8.709 2.714 -4.739 1.00 1.44 C ATOM 272 O ARG A 17 8.986 2.817 -3.543 1.00 71.11 O ATOM 273 CB ARG A 17 6.810 1.154 -5.203 1.00 13.30 C ATOM 274 CG ARG A 17 7.834 0.205 -5.803 1.00 5.45 C ATOM 275 CD ARG A 17 7.168 -1.006 -6.435 1.00 64.35 C ATOM 276 NE ARG A 17 6.547 -1.873 -5.438 1.00 23.14 N ATOM 277 CZ ARG A 17 6.059 -3.077 -5.712 1.00 74.33 C ATOM 278 NH1 ARG A 17 6.119 -3.555 -6.948 1.00 11.03 N ATOM 279 NH2 ARG A 17 5.508 -3.807 -4.750 1.00 4.30 N ATOM 0 H ARG A 17 6.889 2.525 -7.260 1.00 65.14 H new ATOM 0 HA ARG A 17 6.634 3.178 -4.503 1.00 5.13 H new ATOM 0 HB2 ARG A 17 6.597 0.845 -4.179 1.00 13.30 H new ATOM 0 HB3 ARG A 17 5.878 1.069 -5.762 1.00 13.30 H new ATOM 0 HG2 ARG A 17 8.423 0.731 -6.554 1.00 5.45 H new ATOM 0 HG3 ARG A 17 8.526 -0.123 -5.027 1.00 5.45 H new ATOM 0 HD2 ARG A 17 6.412 -0.674 -7.147 1.00 64.35 H new ATOM 0 HD3 ARG A 17 7.909 -1.574 -6.998 1.00 64.35 H new ATOM 0 HE ARG A 17 6.485 -1.535 -4.478 1.00 23.14 H new ATOM 0 HH11 ARG A 17 6.541 -2.997 -7.691 1.00 11.03 H new ATOM 0 HH12 ARG A 17 5.743 -4.480 -7.156 1.00 11.03 H new ATOM 0 HH21 ARG A 17 5.459 -3.443 -3.798 1.00 4.30 H new ATOM 0 HH22 ARG A 17 5.134 -4.732 -4.962 1.00 4.30 H new ATOM 293 N ILE A 18 9.631 2.681 -5.695 1.00 11.11 N ATOM 294 CA ILE A 18 11.053 2.766 -5.388 1.00 2.24 C ATOM 295 C ILE A 18 11.496 4.217 -5.231 1.00 61.13 C ATOM 296 O ILE A 18 12.465 4.509 -4.531 1.00 20.15 O ATOM 297 CB ILE A 18 11.906 2.096 -6.481 1.00 24.35 C ATOM 298 CG1 ILE A 18 11.896 2.940 -7.756 1.00 52.33 C ATOM 299 CG2 ILE A 18 11.395 0.691 -6.764 1.00 41.23 C ATOM 300 CD1 ILE A 18 12.689 2.331 -8.891 1.00 20.10 C ATOM 0 H ILE A 18 9.418 2.596 -6.689 1.00 11.11 H new ATOM 0 HA ILE A 18 11.204 2.239 -4.446 1.00 2.24 H new ATOM 0 HB ILE A 18 12.934 2.023 -6.125 1.00 24.35 H new ATOM 0 HG12 ILE A 18 10.865 3.082 -8.080 1.00 52.33 H new ATOM 0 HG13 ILE A 18 12.299 3.928 -7.531 1.00 52.33 H new ATOM 0 HG21 ILE A 18 12.008 0.230 -7.539 1.00 41.23 H new ATOM 0 HG22 ILE A 18 11.450 0.094 -5.854 1.00 41.23 H new ATOM 0 HG23 ILE A 18 10.360 0.742 -7.102 1.00 41.23 H new ATOM 0 HD11 ILE A 18 12.637 2.984 -9.762 1.00 20.10 H new ATOM 0 HD12 ILE A 18 13.729 2.214 -8.586 1.00 20.10 H new ATOM 0 HD13 ILE A 18 12.273 1.356 -9.143 1.00 20.10 H new ATOM 312 N SER A 19 10.778 5.123 -5.888 1.00 25.03 N ATOM 313 CA SER A 19 11.098 6.544 -5.824 1.00 3.25 C ATOM 314 C SER A 19 10.919 7.078 -4.406 1.00 31.14 C ATOM 315 O SER A 19 11.387 8.168 -4.078 1.00 31.31 O ATOM 316 CB SER A 19 10.215 7.332 -6.793 1.00 34.23 C ATOM 317 OG SER A 19 9.194 8.029 -6.100 1.00 53.11 O ATOM 0 H SER A 19 9.971 4.898 -6.470 1.00 25.03 H new ATOM 0 HA SER A 19 12.142 6.669 -6.112 1.00 3.25 H new ATOM 0 HB2 SER A 19 10.826 8.039 -7.354 1.00 34.23 H new ATOM 0 HB3 SER A 19 9.768 6.652 -7.518 1.00 34.23 H new ATOM 0 HG SER A 19 8.464 7.411 -5.885 1.00 53.11 H new ATOM 323 N GLU A 20 10.237 6.301 -3.569 1.00 64.03 N ATOM 324 CA GLU A 20 9.995 6.696 -2.187 1.00 21.23 C ATOM 325 C GLU A 20 11.173 6.311 -1.297 1.00 23.15 C ATOM 326 O GLU A 20 11.640 7.110 -0.485 1.00 74.25 O ATOM 327 CB GLU A 20 8.713 6.044 -1.664 1.00 51.42 C ATOM 328 CG GLU A 20 7.821 6.996 -0.885 1.00 31.13 C ATOM 329 CD GLU A 20 7.396 6.430 0.457 1.00 41.34 C ATOM 330 OE1 GLU A 20 6.695 5.397 0.470 1.00 13.44 O ATOM 331 OE2 GLU A 20 7.766 7.021 1.493 1.00 51.41 O ATOM 0 H GLU A 20 9.843 5.395 -3.824 1.00 64.03 H new ATOM 0 HA GLU A 20 9.880 7.780 -2.161 1.00 21.23 H new ATOM 0 HB2 GLU A 20 8.151 5.640 -2.506 1.00 51.42 H new ATOM 0 HB3 GLU A 20 8.978 5.202 -1.024 1.00 51.42 H new ATOM 0 HG2 GLU A 20 8.349 7.936 -0.728 1.00 31.13 H new ATOM 0 HG3 GLU A 20 6.934 7.223 -1.477 1.00 31.13 H new ATOM 338 N GLY A 21 11.650 5.080 -1.455 1.00 34.55 N ATOM 339 CA GLY A 21 12.768 4.609 -0.659 1.00 3.12 C ATOM 340 C GLY A 21 14.104 5.080 -1.200 1.00 15.31 C ATOM 341 O GLY A 21 15.031 5.347 -0.435 1.00 63.24 O ATOM 0 H GLY A 21 11.282 4.400 -2.120 1.00 34.55 H new ATOM 0 HA2 GLY A 21 12.652 4.958 0.367 1.00 3.12 H new ATOM 0 HA3 GLY A 21 12.755 3.519 -0.629 1.00 3.12 H new ATOM 345 N ILE A 22 14.202 5.182 -2.521 1.00 61.31 N ATOM 346 CA ILE A 22 15.434 5.623 -3.163 1.00 40.20 C ATOM 347 C ILE A 22 15.631 7.127 -3.000 1.00 32.53 C ATOM 348 O ILE A 22 16.751 7.629 -3.084 1.00 30.13 O ATOM 349 CB ILE A 22 15.443 5.276 -4.663 1.00 71.34 C ATOM 350 CG1 ILE A 22 16.880 5.211 -5.186 1.00 34.34 C ATOM 351 CG2 ILE A 22 14.634 6.297 -5.448 1.00 52.35 C ATOM 352 CD1 ILE A 22 16.973 4.872 -6.657 1.00 51.30 C ATOM 0 H ILE A 22 13.443 4.965 -3.167 1.00 61.31 H new ATOM 0 HA ILE A 22 16.252 5.096 -2.671 1.00 40.20 H new ATOM 0 HB ILE A 22 14.983 4.297 -4.796 1.00 71.34 H new ATOM 0 HG12 ILE A 22 17.365 6.171 -5.011 1.00 34.34 H new ATOM 0 HG13 ILE A 22 17.433 4.466 -4.614 1.00 34.34 H new ATOM 0 HG21 ILE A 22 14.650 6.038 -6.507 1.00 52.35 H new ATOM 0 HG22 ILE A 22 13.604 6.298 -5.090 1.00 52.35 H new ATOM 0 HG23 ILE A 22 15.067 7.288 -5.310 1.00 52.35 H new ATOM 0 HD11 ILE A 22 18.020 4.843 -6.958 1.00 51.30 H new ATOM 0 HD12 ILE A 22 16.517 3.898 -6.835 1.00 51.30 H new ATOM 0 HD13 ILE A 22 16.449 5.630 -7.239 1.00 51.30 H new ATOM 364 N ALA A 23 14.534 7.839 -2.764 1.00 50.22 N ATOM 365 CA ALA A 23 14.586 9.285 -2.585 1.00 21.21 C ATOM 366 C ALA A 23 15.256 9.650 -1.265 1.00 13.45 C ATOM 367 O ALA A 23 16.005 10.624 -1.187 1.00 3.21 O ATOM 368 CB ALA A 23 13.185 9.875 -2.650 1.00 5.50 C ATOM 0 H ALA A 23 13.599 7.438 -2.692 1.00 50.22 H new ATOM 0 HA ALA A 23 15.183 9.706 -3.394 1.00 21.21 H new ATOM 0 HB1 ALA A 23 13.239 10.955 -2.515 1.00 5.50 H new ATOM 0 HB2 ALA A 23 12.741 9.652 -3.620 1.00 5.50 H new ATOM 0 HB3 ALA A 23 12.570 9.441 -1.862 1.00 5.50 H new ATOM 374 N ILE A 24 14.980 8.865 -0.229 1.00 71.42 N ATOM 375 CA ILE A 24 15.556 9.106 1.088 1.00 44.44 C ATOM 376 C ILE A 24 16.922 8.440 1.221 1.00 54.23 C ATOM 377 O ILE A 24 17.792 8.924 1.943 1.00 0.44 O ATOM 378 CB ILE A 24 14.635 8.591 2.209 1.00 52.31 C ATOM 379 CG1 ILE A 24 14.553 7.064 2.170 1.00 33.11 C ATOM 380 CG2 ILE A 24 13.249 9.205 2.079 1.00 12.11 C ATOM 381 CD1 ILE A 24 13.670 6.479 3.250 1.00 73.32 C ATOM 0 H ILE A 24 14.361 8.056 -0.276 1.00 71.42 H new ATOM 0 HA ILE A 24 15.669 10.185 1.190 1.00 44.44 H new ATOM 0 HB ILE A 24 15.055 8.889 3.170 1.00 52.31 H new ATOM 0 HG12 ILE A 24 14.176 6.753 1.196 1.00 33.11 H new ATOM 0 HG13 ILE A 24 15.557 6.652 2.270 1.00 33.11 H new ATOM 0 HG21 ILE A 24 12.609 8.831 2.878 1.00 12.11 H new ATOM 0 HG22 ILE A 24 13.324 10.290 2.151 1.00 12.11 H new ATOM 0 HG23 ILE A 24 12.820 8.934 1.114 1.00 12.11 H new ATOM 0 HD11 ILE A 24 13.659 5.393 3.162 1.00 73.32 H new ATOM 0 HD12 ILE A 24 14.058 6.760 4.229 1.00 73.32 H new ATOM 0 HD13 ILE A 24 12.656 6.863 3.138 1.00 73.32 H new ATOM 393 N ALA A 25 17.102 7.327 0.517 1.00 10.30 N ATOM 394 CA ALA A 25 18.363 6.596 0.553 1.00 14.43 C ATOM 395 C ALA A 25 19.493 7.422 -0.051 1.00 5.13 C ATOM 396 O ALA A 25 20.632 7.366 0.414 1.00 22.15 O ATOM 397 CB ALA A 25 18.225 5.270 -0.180 1.00 0.33 C ATOM 0 H ALA A 25 16.391 6.912 -0.085 1.00 10.30 H new ATOM 0 HA ALA A 25 18.611 6.398 1.596 1.00 14.43 H new ATOM 0 HB1 ALA A 25 19.174 4.735 -0.145 1.00 0.33 H new ATOM 0 HB2 ALA A 25 17.451 4.669 0.298 1.00 0.33 H new ATOM 0 HB3 ALA A 25 17.951 5.455 -1.219 1.00 0.33 H new ATOM 403 N ILE A 26 19.172 8.187 -1.089 1.00 23.23 N ATOM 404 CA ILE A 26 20.162 9.024 -1.755 1.00 71.03 C ATOM 405 C ILE A 26 20.241 10.403 -1.109 1.00 30.34 C ATOM 406 O ILE A 26 21.309 11.011 -1.052 1.00 50.51 O ATOM 407 CB ILE A 26 19.842 9.189 -3.253 1.00 3.42 C ATOM 408 CG1 ILE A 26 19.797 7.824 -3.941 1.00 22.51 C ATOM 409 CG2 ILE A 26 20.873 10.090 -3.918 1.00 34.21 C ATOM 410 CD1 ILE A 26 19.269 7.878 -5.357 1.00 62.44 C ATOM 0 H ILE A 26 18.234 8.244 -1.487 1.00 23.23 H new ATOM 0 HA ILE A 26 21.123 8.521 -1.649 1.00 71.03 H new ATOM 0 HB ILE A 26 18.862 9.656 -3.351 1.00 3.42 H new ATOM 0 HG12 ILE A 26 20.800 7.399 -3.952 1.00 22.51 H new ATOM 0 HG13 ILE A 26 19.172 7.151 -3.354 1.00 22.51 H new ATOM 0 HG21 ILE A 26 20.634 10.197 -4.976 1.00 34.21 H new ATOM 0 HG22 ILE A 26 20.860 11.070 -3.442 1.00 34.21 H new ATOM 0 HG23 ILE A 26 21.864 9.648 -3.813 1.00 34.21 H new ATOM 0 HD11 ILE A 26 19.265 6.874 -5.782 1.00 62.44 H new ATOM 0 HD12 ILE A 26 18.253 8.274 -5.352 1.00 62.44 H new ATOM 0 HD13 ILE A 26 19.907 8.525 -5.959 1.00 62.44 H new ATOM 422 N GLN A 27 19.104 10.888 -0.621 1.00 33.42 N ATOM 423 CA GLN A 27 19.045 12.194 0.023 1.00 10.34 C ATOM 424 C GLN A 27 20.040 12.278 1.177 1.00 74.05 C ATOM 425 O GLN A 27 20.495 13.362 1.539 1.00 24.41 O ATOM 426 CB GLN A 27 17.630 12.472 0.534 1.00 71.33 C ATOM 427 CG GLN A 27 17.543 13.669 1.467 1.00 64.41 C ATOM 428 CD GLN A 27 18.110 14.932 0.850 1.00 52.13 C ATOM 429 OE1 GLN A 27 17.947 15.180 -0.346 1.00 24.45 O ATOM 430 NE2 GLN A 27 18.779 15.740 1.663 1.00 4.05 N ATOM 0 H GLN A 27 18.211 10.396 -0.660 1.00 33.42 H new ATOM 0 HA GLN A 27 19.311 12.948 -0.718 1.00 10.34 H new ATOM 0 HB2 GLN A 27 16.971 12.638 -0.318 1.00 71.33 H new ATOM 0 HB3 GLN A 27 17.261 11.589 1.055 1.00 71.33 H new ATOM 0 HG2 GLN A 27 16.501 13.838 1.739 1.00 64.41 H new ATOM 0 HG3 GLN A 27 18.081 13.446 2.389 1.00 64.41 H new ATOM 0 HE21 GLN A 27 18.890 15.496 2.647 1.00 4.05 H new ATOM 0 HE22 GLN A 27 19.182 16.605 1.304 1.00 4.05 H new