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+ -132:sc= -0.615 (180deg=-3.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 7.229 4.216 -13.302 1.00 55.01 N ATOM 226 CA LYS A 15 8.567 3.799 -12.902 1.00 21.13 C ATOM 227 C LYS A 15 9.566 4.939 -13.071 1.00 13.52 C ATOM 228 O LYS A 15 10.680 4.885 -12.550 1.00 41.23 O ATOM 229 CB LYS A 15 9.014 2.589 -13.725 1.00 43.02 C ATOM 230 CG LYS A 15 8.557 2.636 -15.173 1.00 32.22 C ATOM 231 CD LYS A 15 9.363 3.639 -15.980 1.00 51.32 C ATOM 232 CE LYS A 15 8.460 4.630 -16.700 1.00 22.25 C ATOM 233 NZ LYS A 15 9.166 5.312 -17.819 1.00 4.31 N ATOM 0 HA LYS A 15 8.534 3.522 -11.848 1.00 21.13 H new ATOM 0 HB2 LYS A 15 10.102 2.524 -13.698 1.00 43.02 H new ATOM 0 HB3 LYS A 15 8.628 1.682 -13.260 1.00 43.02 H new ATOM 0 HG2 LYS A 15 8.655 1.646 -15.619 1.00 32.22 H new ATOM 0 HG3 LYS A 15 7.500 2.900 -15.214 1.00 32.22 H new ATOM 0 HD2 LYS A 15 10.042 4.178 -15.319 1.00 51.32 H new ATOM 0 HD3 LYS A 15 9.979 3.111 -16.708 1.00 51.32 H new ATOM 0 HE2 LYS A 15 7.585 4.109 -17.087 1.00 22.25 H new ATOM 0 HE3 LYS A 15 8.100 5.375 -15.990 1.00 22.25 H new ATOM 0 HZ1 LYS A 15 9.001 6.337 -17.760 1.00 4.31 H new ATOM 0 HZ2 LYS A 15 10.186 5.122 -17.753 1.00 4.31 H new ATOM 0 HZ3 LYS A 15 8.805 4.954 -18.726 1.00 4.31 H new ATOM 247 N LYS A 16 9.159 5.973 -13.801 1.00 31.43 N ATOM 248 CA LYS A 16 10.016 7.128 -14.037 1.00 2.25 C ATOM 249 C LYS A 16 9.660 8.272 -13.092 1.00 22.42 C ATOM 250 O LYS A 16 10.474 9.162 -12.845 1.00 62.40 O ATOM 251 CB LYS A 16 9.891 7.594 -15.489 1.00 14.43 C ATOM 252 CG LYS A 16 11.093 7.241 -16.347 1.00 53.02 C ATOM 253 CD LYS A 16 12.346 7.957 -15.873 1.00 42.32 C ATOM 254 CE LYS A 16 13.595 7.132 -16.143 1.00 2.32 C ATOM 255 NZ LYS A 16 13.980 7.162 -17.581 1.00 71.11 N ATOM 0 H LYS A 16 8.240 6.034 -14.239 1.00 31.43 H new ATOM 0 HA LYS A 16 11.047 6.829 -13.846 1.00 2.25 H new ATOM 0 HB2 LYS A 16 8.998 7.149 -15.929 1.00 14.43 H new ATOM 0 HB3 LYS A 16 9.749 8.675 -15.504 1.00 14.43 H new ATOM 0 HG2 LYS A 16 11.256 6.164 -16.320 1.00 53.02 H new ATOM 0 HG3 LYS A 16 10.891 7.507 -17.385 1.00 53.02 H new ATOM 0 HD2 LYS A 16 12.429 8.920 -16.377 1.00 42.32 H new ATOM 0 HD3 LYS A 16 12.268 8.162 -14.805 1.00 42.32 H new ATOM 0 HE2 LYS A 16 14.419 7.512 -15.539 1.00 2.32 H new ATOM 0 HE3 LYS A 16 13.423 6.101 -15.835 1.00 2.32 H new ATOM 0 HZ1 LYS A 16 14.835 6.588 -17.723 1.00 71.11 H new ATOM 0 HZ2 LYS A 16 13.204 6.776 -18.156 1.00 71.11 H new ATOM 0 HZ3 LYS A 16 14.170 8.143 -17.869 1.00 71.11 H new ATOM 269 N ARG A 17 8.440 8.240 -12.565 1.00 43.24 N ATOM 270 CA ARG A 17 7.977 9.274 -11.648 1.00 24.05 C ATOM 271 C ARG A 17 8.349 8.929 -10.208 1.00 40.23 C ATOM 272 O ARG A 17 8.445 9.811 -9.354 1.00 31.54 O ATOM 273 CB ARG A 17 6.462 9.450 -11.766 1.00 45.22 C ATOM 274 CG ARG A 17 5.666 8.336 -11.107 1.00 63.44 C ATOM 275 CD ARG A 17 4.262 8.239 -11.682 1.00 52.35 C ATOM 276 NE ARG A 17 3.615 9.546 -11.769 1.00 30.21 N ATOM 277 CZ ARG A 17 2.425 9.741 -12.327 1.00 5.40 C ATOM 278 NH1 ARG A 17 1.756 8.721 -12.845 1.00 25.42 N ATOM 279 NH2 ARG A 17 1.903 10.960 -12.367 1.00 54.33 N ATOM 0 H ARG A 17 7.755 7.509 -12.758 1.00 43.24 H new ATOM 0 HA ARG A 17 8.466 10.210 -11.918 1.00 24.05 H new ATOM 0 HB2 ARG A 17 6.179 10.402 -11.316 1.00 45.22 H new ATOM 0 HB3 ARG A 17 6.192 9.503 -12.821 1.00 45.22 H new ATOM 0 HG2 ARG A 17 6.183 7.387 -11.246 1.00 63.44 H new ATOM 0 HG3 ARG A 17 5.609 8.514 -10.033 1.00 63.44 H new ATOM 0 HD2 ARG A 17 4.307 7.790 -12.674 1.00 52.35 H new ATOM 0 HD3 ARG A 17 3.660 7.577 -11.059 1.00 52.35 H new ATOM 0 HE ARG A 17 4.103 10.353 -11.380 1.00 30.21 H new ATOM 0 HH11 ARG A 17 2.154 7.782 -12.816 1.00 25.42 H new ATOM 0 HH12 ARG A 17 0.843 8.874 -13.273 1.00 25.42 H new ATOM 0 HH21 ARG A 17 2.415 11.747 -11.969 1.00 54.33 H new ATOM 0 HH22 ARG A 17 0.990 11.110 -12.795 1.00 54.33 H new ATOM 293 N ILE A 18 8.556 7.643 -9.948 1.00 62.22 N ATOM 294 CA ILE A 18 8.918 7.182 -8.613 1.00 54.42 C ATOM 295 C ILE A 18 10.431 7.167 -8.428 1.00 1.00 C ATOM 296 O ILE A 18 10.933 7.338 -7.317 1.00 34.32 O ATOM 297 CB ILE A 18 8.363 5.773 -8.335 1.00 22.24 C ATOM 298 CG1 ILE A 18 9.121 4.731 -9.159 1.00 63.34 C ATOM 299 CG2 ILE A 18 6.874 5.719 -8.642 1.00 62.13 C ATOM 300 CD1 ILE A 18 8.598 3.322 -8.982 1.00 3.53 C ATOM 0 H ILE A 18 8.479 6.901 -10.644 1.00 62.22 H new ATOM 0 HA ILE A 18 8.476 7.884 -7.906 1.00 54.42 H new ATOM 0 HB ILE A 18 8.504 5.545 -7.278 1.00 22.24 H new ATOM 0 HG12 ILE A 18 9.063 5.001 -10.213 1.00 63.34 H new ATOM 0 HG13 ILE A 18 10.175 4.756 -8.881 1.00 63.34 H new ATOM 0 HG21 ILE A 18 6.497 4.716 -8.440 1.00 62.13 H new ATOM 0 HG22 ILE A 18 6.347 6.438 -8.015 1.00 62.13 H new ATOM 0 HG23 ILE A 18 6.710 5.964 -9.691 1.00 62.13 H new ATOM 0 HD11 ILE A 18 9.183 2.637 -9.596 1.00 3.53 H new ATOM 0 HD12 ILE A 18 8.681 3.032 -7.935 1.00 3.53 H new ATOM 0 HD13 ILE A 18 7.553 3.281 -9.288 1.00 3.53 H new ATOM 312 N SER A 19 11.154 6.963 -9.525 1.00 30.04 N ATOM 313 CA SER A 19 12.611 6.923 -9.483 1.00 41.42 C ATOM 314 C SER A 19 13.180 8.281 -9.081 1.00 22.51 C ATOM 315 O SER A 19 14.356 8.395 -8.738 1.00 64.31 O ATOM 316 CB SER A 19 13.170 6.507 -10.845 1.00 71.22 C ATOM 317 OG SER A 19 14.156 7.421 -11.293 1.00 73.11 O ATOM 0 H SER A 19 10.755 6.823 -10.453 1.00 30.04 H new ATOM 0 HA SER A 19 12.909 6.187 -8.736 1.00 41.42 H new ATOM 0 HB2 SER A 19 13.601 5.508 -10.775 1.00 71.22 H new ATOM 0 HB3 SER A 19 12.361 6.455 -11.573 1.00 71.22 H new ATOM 0 HG SER A 19 14.498 7.132 -12.164 1.00 73.11 H new ATOM 323 N GLU A 20 12.336 9.306 -9.126 1.00 13.32 N ATOM 324 CA GLU A 20 12.755 10.656 -8.767 1.00 14.11 C ATOM 325 C GLU A 20 12.686 10.864 -7.257 1.00 31.54 C ATOM 326 O GLU A 20 13.626 11.368 -6.645 1.00 5.10 O ATOM 327 CB GLU A 20 11.878 11.691 -9.475 1.00 44.23 C ATOM 328 CG GLU A 20 12.662 12.854 -10.061 1.00 22.22 C ATOM 329 CD GLU A 20 11.805 14.086 -10.274 1.00 44.54 C ATOM 330 OE1 GLU A 20 11.322 14.654 -9.273 1.00 54.31 O ATOM 331 OE2 GLU A 20 11.619 14.483 -11.444 1.00 1.21 O ATOM 0 H GLU A 20 11.359 9.228 -9.407 1.00 13.32 H new ATOM 0 HA GLU A 20 13.789 10.785 -9.088 1.00 14.11 H new ATOM 0 HB2 GLU A 20 11.323 11.199 -10.274 1.00 44.23 H new ATOM 0 HB3 GLU A 20 11.144 12.078 -8.768 1.00 44.23 H new ATOM 0 HG2 GLU A 20 13.489 13.102 -9.396 1.00 22.22 H new ATOM 0 HG3 GLU A 20 13.098 12.550 -11.013 1.00 22.22 H new ATOM 338 N GLY A 21 11.564 10.470 -6.661 1.00 52.34 N ATOM 339 CA GLY A 21 11.392 10.622 -5.228 1.00 72.34 C ATOM 340 C GLY A 21 12.088 9.528 -4.442 1.00 52.42 C ATOM 341 O GLY A 21 12.576 9.765 -3.337 1.00 35.45 O ATOM 0 H GLY A 21 10.771 10.048 -7.145 1.00 52.34 H new ATOM 0 HA2 GLY A 21 11.782 11.592 -4.919 1.00 72.34 H new ATOM 0 HA3 GLY A 21 10.328 10.616 -4.990 1.00 72.34 H new ATOM 345 N ILE A 22 12.133 8.329 -5.012 1.00 53.13 N ATOM 346 CA ILE A 22 12.773 7.196 -4.357 1.00 25.22 C ATOM 347 C ILE A 22 14.293 7.305 -4.431 1.00 13.15 C ATOM 348 O ILE A 22 15.008 6.699 -3.634 1.00 21.32 O ATOM 349 CB ILE A 22 12.335 5.860 -4.986 1.00 10.14 C ATOM 350 CG1 ILE A 22 10.818 5.695 -4.879 1.00 74.00 C ATOM 351 CG2 ILE A 22 13.048 4.698 -4.311 1.00 64.23 C ATOM 352 CD1 ILE A 22 10.277 4.540 -5.692 1.00 71.22 C ATOM 0 H ILE A 22 11.734 8.117 -5.926 1.00 53.13 H new ATOM 0 HA ILE A 22 12.459 7.217 -3.313 1.00 25.22 H new ATOM 0 HB ILE A 22 12.608 5.865 -6.041 1.00 10.14 H new ATOM 0 HG12 ILE A 22 10.549 5.550 -3.833 1.00 74.00 H new ATOM 0 HG13 ILE A 22 10.336 6.616 -5.207 1.00 74.00 H new ATOM 0 HG21 ILE A 22 12.728 3.761 -4.766 1.00 64.23 H new ATOM 0 HG22 ILE A 22 14.125 4.812 -4.433 1.00 64.23 H new ATOM 0 HG23 ILE A 22 12.802 4.688 -3.249 1.00 64.23 H new ATOM 0 HD11 ILE A 22 9.196 4.483 -5.568 1.00 71.22 H new ATOM 0 HD12 ILE A 22 10.514 4.693 -6.745 1.00 71.22 H new ATOM 0 HD13 ILE A 22 10.731 3.610 -5.349 1.00 71.22 H new ATOM 364 N ALA A 23 14.778 8.084 -5.392 1.00 24.05 N ATOM 365 CA ALA A 23 16.213 8.276 -5.567 1.00 54.31 C ATOM 366 C ALA A 23 16.786 9.163 -4.467 1.00 43.11 C ATOM 367 O ALA A 23 17.890 8.923 -3.976 1.00 53.10 O ATOM 368 CB ALA A 23 16.501 8.876 -6.935 1.00 41.04 C ATOM 0 H ALA A 23 14.199 8.592 -6.061 1.00 24.05 H new ATOM 0 HA ALA A 23 16.696 7.301 -5.500 1.00 54.31 H new ATOM 0 HB1 ALA A 23 17.576 9.014 -7.053 1.00 41.04 H new ATOM 0 HB2 ALA A 23 16.134 8.204 -7.711 1.00 41.04 H new ATOM 0 HB3 ALA A 23 16.000 9.840 -7.022 1.00 41.04 H new ATOM 374 N ILE A 24 16.031 10.188 -4.086 1.00 23.23 N ATOM 375 CA ILE A 24 16.466 11.110 -3.043 1.00 75.45 C ATOM 376 C ILE A 24 16.023 10.629 -1.665 1.00 42.25 C ATOM 377 O ILE A 24 16.656 10.939 -0.656 1.00 73.04 O ATOM 378 CB ILE A 24 15.915 12.528 -3.281 1.00 51.14 C ATOM 379 CG1 ILE A 24 14.395 12.544 -3.110 1.00 75.13 C ATOM 380 CG2 ILE A 24 16.303 13.021 -4.667 1.00 53.24 C ATOM 381 CD1 ILE A 24 13.947 12.930 -1.718 1.00 21.42 C ATOM 0 H ILE A 24 15.116 10.401 -4.483 1.00 23.23 H new ATOM 0 HA ILE A 24 17.555 11.141 -3.082 1.00 75.45 H new ATOM 0 HB ILE A 24 16.351 13.200 -2.542 1.00 51.14 H new ATOM 0 HG12 ILE A 24 13.964 13.242 -3.828 1.00 75.13 H new ATOM 0 HG13 ILE A 24 14.000 11.556 -3.349 1.00 75.13 H new ATOM 0 HG21 ILE A 24 15.906 14.025 -4.820 1.00 53.24 H new ATOM 0 HG22 ILE A 24 17.389 13.043 -4.755 1.00 53.24 H new ATOM 0 HG23 ILE A 24 15.892 12.349 -5.420 1.00 53.24 H new ATOM 0 HD11 ILE A 24 12.858 12.920 -1.670 1.00 21.42 H new ATOM 0 HD12 ILE A 24 14.348 12.218 -0.996 1.00 21.42 H new ATOM 0 HD13 ILE A 24 14.311 13.930 -1.483 1.00 21.42 H new ATOM 393 N ALA A 25 14.934 9.869 -1.632 1.00 34.05 N ATOM 394 CA ALA A 25 14.409 9.342 -0.378 1.00 74.00 C ATOM 395 C ALA A 25 15.390 8.365 0.260 1.00 34.43 C ATOM 396 O ALA A 25 15.470 8.262 1.485 1.00 51.22 O ATOM 397 CB ALA A 25 13.065 8.668 -0.611 1.00 33.42 C ATOM 0 H ALA A 25 14.398 9.604 -2.459 1.00 34.05 H new ATOM 0 HA ALA A 25 14.270 10.177 0.309 1.00 74.00 H new ATOM 0 HB1 ALA A 25 12.684 8.279 0.333 1.00 33.42 H new ATOM 0 HB2 ALA A 25 12.359 9.394 -1.015 1.00 33.42 H new ATOM 0 HB3 ALA A 25 13.187 7.848 -1.318 1.00 33.42 H new ATOM 403 N ILE A 26 16.133 7.648 -0.576 1.00 52.34 N ATOM 404 CA ILE A 26 17.109 6.680 -0.093 1.00 35.53 C ATOM 405 C ILE A 26 18.509 7.282 -0.054 1.00 71.01 C ATOM 406 O ILE A 26 19.370 6.826 0.697 1.00 1.25 O ATOM 407 CB ILE A 26 17.130 5.415 -0.972 1.00 11.13 C ATOM 408 CG1 ILE A 26 15.720 4.836 -1.105 1.00 11.13 C ATOM 409 CG2 ILE A 26 18.080 4.380 -0.388 1.00 45.43 C ATOM 410 CD1 ILE A 26 15.040 4.590 0.224 1.00 61.30 C ATOM 0 H ILE A 26 16.077 7.719 -1.592 1.00 52.34 H new ATOM 0 HA ILE A 26 16.807 6.405 0.918 1.00 35.53 H new ATOM 0 HB ILE A 26 17.486 5.687 -1.966 1.00 11.13 H new ATOM 0 HG12 ILE A 26 15.110 5.519 -1.695 1.00 11.13 H new ATOM 0 HG13 ILE A 26 15.772 3.897 -1.657 1.00 11.13 H new ATOM 0 HG21 ILE A 26 18.084 3.492 -1.020 1.00 45.43 H new ATOM 0 HG22 ILE A 26 19.086 4.796 -0.340 1.00 45.43 H new ATOM 0 HG23 ILE A 26 17.751 4.110 0.615 1.00 45.43 H new ATOM 0 HD11 ILE A 26 14.045 4.180 0.053 1.00 61.30 H new ATOM 0 HD12 ILE A 26 15.629 3.883 0.809 1.00 61.30 H new ATOM 0 HD13 ILE A 26 14.956 5.530 0.769 1.00 61.30 H new ATOM 422 N GLN A 27 18.728 8.310 -0.868 1.00 74.31 N ATOM 423 CA GLN A 27 20.024 8.975 -0.926 1.00 15.42 C ATOM 424 C GLN A 27 20.443 9.470 0.454 1.00 25.14 C ATOM 425 O GLN A 27 21.631 9.630 0.733 1.00 61.23 O ATOM 426 CB GLN A 27 19.975 10.148 -1.908 1.00 21.54 C ATOM 427 CG GLN A 27 21.290 10.902 -2.020 1.00 21.13 C ATOM 428 CD GLN A 27 21.426 11.645 -3.334 1.00 4.00 C ATOM 429 OE1 GLN A 27 21.715 11.047 -4.371 1.00 52.43 O ATOM 430 NE2 GLN A 27 21.219 12.956 -3.297 1.00 50.13 N ATOM 0 H GLN A 27 18.025 8.700 -1.496 1.00 74.31 H new ATOM 0 HA GLN A 27 20.761 8.251 -1.272 1.00 15.42 H new ATOM 0 HB2 GLN A 27 19.694 9.775 -2.893 1.00 21.54 H new ATOM 0 HB3 GLN A 27 19.194 10.841 -1.595 1.00 21.54 H new ATOM 0 HG2 GLN A 27 21.369 11.611 -1.196 1.00 21.13 H new ATOM 0 HG3 GLN A 27 22.117 10.200 -1.917 1.00 21.13 H new ATOM 0 HE21 GLN A 27 20.982 13.410 -2.415 1.00 50.13 H new ATOM 0 HE22 GLN A 27 21.297 13.509 -4.150 1.00 50.13 H new