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+ -140:sc= -0.374 (180deg=-0.795) 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= -0.0214 K(o=-0.021,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 5.701 4.226 -12.474 1.00 54.00 N ATOM 226 CA LYS A 15 7.141 4.078 -12.299 1.00 35.30 C ATOM 227 C LYS A 15 7.837 5.434 -12.347 1.00 61.23 C ATOM 228 O LYS A 15 8.991 5.566 -11.940 1.00 24.43 O ATOM 229 CB LYS A 15 7.714 3.159 -13.380 1.00 25.11 C ATOM 230 CG LYS A 15 7.025 3.298 -14.726 1.00 15.22 C ATOM 231 CD LYS A 15 7.416 4.591 -15.422 1.00 64.42 C ATOM 232 CE LYS A 15 6.193 5.393 -15.838 1.00 11.14 C ATOM 233 NZ LYS A 15 6.505 6.353 -16.933 1.00 34.32 N ATOM 0 HA LYS A 15 7.320 3.633 -11.320 1.00 35.30 H new ATOM 0 HB2 LYS A 15 8.776 3.373 -13.501 1.00 25.11 H new ATOM 0 HB3 LYS A 15 7.634 2.125 -13.045 1.00 25.11 H new ATOM 0 HG2 LYS A 15 7.286 2.450 -15.359 1.00 15.22 H new ATOM 0 HG3 LYS A 15 5.944 3.271 -14.587 1.00 15.22 H new ATOM 0 HD2 LYS A 15 8.036 5.191 -14.756 1.00 64.42 H new ATOM 0 HD3 LYS A 15 8.020 4.364 -16.301 1.00 64.42 H new ATOM 0 HE2 LYS A 15 5.407 4.713 -16.165 1.00 11.14 H new ATOM 0 HE3 LYS A 15 5.806 5.938 -14.977 1.00 11.14 H new ATOM 0 HZ1 LYS A 15 6.007 7.250 -16.761 1.00 34.32 H new ATOM 0 HZ2 LYS A 15 7.530 6.526 -16.961 1.00 34.32 H new ATOM 0 HZ3 LYS A 15 6.196 5.955 -17.843 1.00 34.32 H new ATOM 247 N LYS A 16 7.128 6.440 -12.847 1.00 1.52 N ATOM 248 CA LYS A 16 7.676 7.788 -12.946 1.00 64.11 C ATOM 249 C LYS A 16 7.245 8.640 -11.757 1.00 32.12 C ATOM 250 O LYS A 16 7.890 9.635 -11.428 1.00 3.25 O ATOM 251 CB LYS A 16 7.226 8.449 -14.251 1.00 3.02 C ATOM 252 CG LYS A 16 8.376 8.954 -15.105 1.00 1.10 C ATOM 253 CD LYS A 16 9.321 7.828 -15.490 1.00 4.43 C ATOM 254 CE LYS A 16 10.749 8.128 -15.059 1.00 61.21 C ATOM 255 NZ LYS A 16 11.738 7.714 -16.092 1.00 44.24 N ATOM 0 H LYS A 16 6.172 6.348 -13.190 1.00 1.52 H new ATOM 0 HA LYS A 16 8.763 7.712 -12.940 1.00 64.11 H new ATOM 0 HB2 LYS A 16 6.643 7.732 -14.829 1.00 3.02 H new ATOM 0 HB3 LYS A 16 6.565 9.283 -14.017 1.00 3.02 H new ATOM 0 HG2 LYS A 16 7.982 9.424 -16.006 1.00 1.10 H new ATOM 0 HG3 LYS A 16 8.926 9.721 -14.560 1.00 1.10 H new ATOM 0 HD2 LYS A 16 8.988 6.898 -15.029 1.00 4.43 H new ATOM 0 HD3 LYS A 16 9.289 7.678 -16.569 1.00 4.43 H new ATOM 0 HE2 LYS A 16 10.853 9.195 -14.864 1.00 61.21 H new ATOM 0 HE3 LYS A 16 10.962 7.611 -14.124 1.00 61.21 H new ATOM 0 HZ1 LYS A 16 12.699 7.935 -15.761 1.00 44.24 H new ATOM 0 HZ2 LYS A 16 11.657 6.691 -16.260 1.00 44.24 H new ATOM 0 HZ3 LYS A 16 11.550 8.226 -16.977 1.00 44.24 H new ATOM 269 N ARG A 17 6.151 8.242 -11.115 1.00 71.15 N ATOM 270 CA ARG A 17 5.634 8.969 -9.963 1.00 11.24 C ATOM 271 C ARG A 17 6.317 8.509 -8.678 1.00 61.32 C ATOM 272 O ARG A 17 6.439 9.273 -7.720 1.00 60.22 O ATOM 273 CB ARG A 17 4.121 8.774 -9.846 1.00 41.32 C ATOM 274 CG ARG A 17 3.725 7.478 -9.158 1.00 1.54 C ATOM 275 CD ARG A 17 2.296 7.083 -9.495 1.00 21.33 C ATOM 276 NE ARG A 17 1.395 7.267 -8.360 1.00 60.22 N ATOM 277 CZ ARG A 17 0.835 8.430 -8.048 1.00 3.25 C ATOM 278 NH1 ARG A 17 1.082 9.507 -8.781 1.00 25.12 N ATOM 279 NH2 ARG A 17 0.026 8.518 -7.000 1.00 0.23 N ATOM 0 H ARG A 17 5.606 7.420 -11.374 1.00 71.15 H new ATOM 0 HA ARG A 17 5.847 10.028 -10.109 1.00 11.24 H new ATOM 0 HB2 ARG A 17 3.697 9.613 -9.294 1.00 41.32 H new ATOM 0 HB3 ARG A 17 3.682 8.795 -10.844 1.00 41.32 H new ATOM 0 HG2 ARG A 17 4.405 6.682 -9.461 1.00 1.54 H new ATOM 0 HG3 ARG A 17 3.827 7.592 -8.079 1.00 1.54 H new ATOM 0 HD2 ARG A 17 1.944 7.679 -10.337 1.00 21.33 H new ATOM 0 HD3 ARG A 17 2.273 6.040 -9.811 1.00 21.33 H new ATOM 0 HE ARG A 17 1.185 6.458 -7.775 1.00 60.22 H new ATOM 0 HH11 ARG A 17 1.704 9.444 -9.587 1.00 25.12 H new ATOM 0 HH12 ARG A 17 0.650 10.399 -8.539 1.00 25.12 H new ATOM 0 HH21 ARG A 17 -0.166 7.692 -6.433 1.00 0.23 H new ATOM 0 HH22 ARG A 17 -0.404 9.412 -6.761 1.00 0.23 H new ATOM 293 N ILE A 18 6.760 7.256 -8.666 1.00 51.12 N ATOM 294 CA ILE A 18 7.431 6.695 -7.500 1.00 71.33 C ATOM 295 C ILE A 18 8.926 6.992 -7.530 1.00 62.15 C ATOM 296 O ILE A 18 9.572 7.089 -6.487 1.00 35.43 O ATOM 297 CB ILE A 18 7.223 5.171 -7.411 1.00 4.35 C ATOM 298 CG1 ILE A 18 7.978 4.465 -8.538 1.00 71.55 C ATOM 299 CG2 ILE A 18 5.741 4.835 -7.465 1.00 73.55 C ATOM 300 CD1 ILE A 18 7.811 2.961 -8.528 1.00 3.14 C ATOM 0 H ILE A 18 6.666 6.611 -9.450 1.00 51.12 H new ATOM 0 HA ILE A 18 6.987 7.166 -6.623 1.00 71.33 H new ATOM 0 HB ILE A 18 7.620 4.819 -6.459 1.00 4.35 H new ATOM 0 HG12 ILE A 18 7.632 4.854 -9.496 1.00 71.55 H new ATOM 0 HG13 ILE A 18 9.038 4.705 -8.460 1.00 71.55 H new ATOM 0 HG21 ILE A 18 5.610 3.755 -7.401 1.00 73.55 H new ATOM 0 HG22 ILE A 18 5.229 5.313 -6.630 1.00 73.55 H new ATOM 0 HG23 ILE A 18 5.320 5.197 -8.403 1.00 73.55 H new ATOM 0 HD11 ILE A 18 8.374 2.527 -9.355 1.00 3.14 H new ATOM 0 HD12 ILE A 18 8.183 2.560 -7.585 1.00 3.14 H new ATOM 0 HD13 ILE A 18 6.756 2.711 -8.637 1.00 3.14 H new ATOM 312 N SER A 19 9.471 7.137 -8.734 1.00 51.52 N ATOM 313 CA SER A 19 10.891 7.422 -8.901 1.00 43.11 C ATOM 314 C SER A 19 11.248 8.778 -8.299 1.00 61.12 C ATOM 315 O SER A 19 12.421 9.086 -8.089 1.00 72.14 O ATOM 316 CB SER A 19 11.268 7.395 -10.384 1.00 33.33 C ATOM 317 OG SER A 19 10.535 8.363 -11.114 1.00 3.41 O ATOM 0 H SER A 19 8.950 7.062 -9.608 1.00 51.52 H new ATOM 0 HA SER A 19 11.455 6.651 -8.376 1.00 43.11 H new ATOM 0 HB2 SER A 19 12.336 7.583 -10.494 1.00 33.33 H new ATOM 0 HB3 SER A 19 11.075 6.403 -10.793 1.00 33.33 H new ATOM 0 HG SER A 19 10.795 8.327 -12.058 1.00 3.41 H new ATOM 323 N GLU A 20 10.227 9.583 -8.024 1.00 51.41 N ATOM 324 CA GLU A 20 10.433 10.907 -7.447 1.00 73.31 C ATOM 325 C GLU A 20 10.540 10.827 -5.927 1.00 62.30 C ATOM 326 O GLU A 20 11.391 11.475 -5.319 1.00 71.10 O ATOM 327 CB GLU A 20 9.287 11.842 -7.840 1.00 4.32 C ATOM 328 CG GLU A 20 9.751 13.223 -8.274 1.00 32.22 C ATOM 329 CD GLU A 20 8.647 14.260 -8.197 1.00 60.40 C ATOM 330 OE1 GLU A 20 7.846 14.202 -7.241 1.00 12.54 O ATOM 331 OE2 GLU A 20 8.584 15.127 -9.093 1.00 10.44 O ATOM 0 H GLU A 20 9.250 9.342 -8.191 1.00 51.41 H new ATOM 0 HA GLU A 20 11.369 11.305 -7.839 1.00 73.31 H new ATOM 0 HB2 GLU A 20 8.720 11.387 -8.652 1.00 4.32 H new ATOM 0 HB3 GLU A 20 8.607 11.945 -6.994 1.00 4.32 H new ATOM 0 HG2 GLU A 20 10.584 13.537 -7.645 1.00 32.22 H new ATOM 0 HG3 GLU A 20 10.126 13.172 -9.296 1.00 32.22 H new ATOM 338 N GLY A 21 9.670 10.026 -5.319 1.00 52.22 N ATOM 339 CA GLY A 21 9.683 9.876 -3.876 1.00 14.12 C ATOM 340 C GLY A 21 10.711 8.866 -3.407 1.00 72.20 C ATOM 341 O GLY A 21 11.322 9.036 -2.352 1.00 11.53 O ATOM 0 H GLY A 21 8.957 9.478 -5.800 1.00 52.22 H new ATOM 0 HA2 GLY A 21 9.891 10.842 -3.415 1.00 14.12 H new ATOM 0 HA3 GLY A 21 8.694 9.567 -3.537 1.00 14.12 H new ATOM 345 N ILE A 22 10.901 7.810 -4.191 1.00 42.44 N ATOM 346 CA ILE A 22 11.862 6.769 -3.850 1.00 21.11 C ATOM 347 C ILE A 22 13.292 7.240 -4.090 1.00 43.05 C ATOM 348 O ILE A 22 14.240 6.691 -3.529 1.00 40.15 O ATOM 349 CB ILE A 22 11.613 5.485 -4.663 1.00 30.32 C ATOM 350 CG1 ILE A 22 12.292 4.290 -3.991 1.00 22.34 C ATOM 351 CG2 ILE A 22 12.117 5.654 -6.088 1.00 53.23 C ATOM 352 CD1 ILE A 22 12.086 2.985 -4.727 1.00 64.32 C ATOM 0 H ILE A 22 10.402 7.653 -5.067 1.00 42.44 H new ATOM 0 HA ILE A 22 11.727 6.551 -2.791 1.00 21.11 H new ATOM 0 HB ILE A 22 10.540 5.297 -4.698 1.00 30.32 H new ATOM 0 HG12 ILE A 22 13.361 4.488 -3.911 1.00 22.34 H new ATOM 0 HG13 ILE A 22 11.910 4.189 -2.975 1.00 22.34 H new ATOM 0 HG21 ILE A 22 11.934 4.738 -6.650 1.00 53.23 H new ATOM 0 HG22 ILE A 22 11.592 6.483 -6.564 1.00 53.23 H new ATOM 0 HG23 ILE A 22 13.187 5.863 -6.073 1.00 53.23 H new ATOM 0 HD11 ILE A 22 12.595 2.182 -4.194 1.00 64.32 H new ATOM 0 HD12 ILE A 22 11.020 2.764 -4.784 1.00 64.32 H new ATOM 0 HD13 ILE A 22 12.494 3.067 -5.734 1.00 64.32 H new ATOM 364 N ALA A 23 13.440 8.262 -4.927 1.00 51.01 N ATOM 365 CA ALA A 23 14.754 8.810 -5.239 1.00 50.21 C ATOM 366 C ALA A 23 15.331 9.565 -4.046 1.00 62.04 C ATOM 367 O ALA A 23 16.533 9.504 -3.784 1.00 33.22 O ATOM 368 CB ALA A 23 14.670 9.723 -6.454 1.00 24.15 C ATOM 0 H ALA A 23 12.666 8.727 -5.401 1.00 51.01 H new ATOM 0 HA ALA A 23 15.422 7.980 -5.468 1.00 50.21 H new ATOM 0 HB1 ALA A 23 15.658 10.125 -6.676 1.00 24.15 H new ATOM 0 HB2 ALA A 23 14.309 9.155 -7.311 1.00 24.15 H new ATOM 0 HB3 ALA A 23 13.983 10.543 -6.246 1.00 24.15 H new ATOM 374 N ILE A 24 14.468 10.276 -3.329 1.00 5.25 N ATOM 375 CA ILE A 24 14.894 11.042 -2.164 1.00 14.33 C ATOM 376 C ILE A 24 14.834 10.196 -0.897 1.00 34.51 C ATOM 377 O ILE A 24 15.573 10.434 0.057 1.00 3.31 O ATOM 378 CB ILE A 24 14.025 12.299 -1.969 1.00 43.30 C ATOM 379 CG1 ILE A 24 12.594 11.905 -1.597 1.00 65.24 C ATOM 380 CG2 ILE A 24 14.035 13.150 -3.230 1.00 4.50 C ATOM 381 CD1 ILE A 24 11.680 13.089 -1.375 1.00 75.24 C ATOM 0 H ILE A 24 13.471 10.338 -3.534 1.00 5.25 H new ATOM 0 HA ILE A 24 15.925 11.346 -2.346 1.00 14.33 H new ATOM 0 HB ILE A 24 14.443 12.888 -1.153 1.00 43.30 H new ATOM 0 HG12 ILE A 24 12.180 11.280 -2.389 1.00 65.24 H new ATOM 0 HG13 ILE A 24 12.616 11.299 -0.691 1.00 65.24 H new ATOM 0 HG21 ILE A 24 13.417 14.035 -3.077 1.00 4.50 H new ATOM 0 HG22 ILE A 24 15.057 13.456 -3.454 1.00 4.50 H new ATOM 0 HG23 ILE A 24 13.639 12.570 -4.063 1.00 4.50 H new ATOM 0 HD11 ILE A 24 10.682 12.735 -1.115 1.00 75.24 H new ATOM 0 HD12 ILE A 24 12.070 13.703 -0.563 1.00 75.24 H new ATOM 0 HD13 ILE A 24 11.627 13.684 -2.287 1.00 75.24 H new ATOM 393 N ALA A 25 13.949 9.204 -0.896 1.00 72.10 N ATOM 394 CA ALA A 25 13.795 8.319 0.252 1.00 73.44 C ATOM 395 C ALA A 25 15.010 7.411 0.412 1.00 54.02 C ATOM 396 O ALA A 25 15.425 7.107 1.530 1.00 23.42 O ATOM 397 CB ALA A 25 12.528 7.488 0.111 1.00 33.10 C ATOM 0 H ALA A 25 13.328 8.993 -1.677 1.00 72.10 H new ATOM 0 HA ALA A 25 13.715 8.936 1.147 1.00 73.44 H new ATOM 0 HB1 ALA A 25 12.425 6.832 0.975 1.00 33.10 H new ATOM 0 HB2 ALA A 25 11.664 8.149 0.053 1.00 33.10 H new ATOM 0 HB3 ALA A 25 12.586 6.887 -0.796 1.00 33.10 H new ATOM 403 N ILE A 26 15.574 6.982 -0.712 1.00 32.31 N ATOM 404 CA ILE A 26 16.741 6.109 -0.695 1.00 43.10 C ATOM 405 C ILE A 26 18.033 6.919 -0.661 1.00 53.31 C ATOM 406 O ILE A 26 19.058 6.450 -0.168 1.00 71.12 O ATOM 407 CB ILE A 26 16.765 5.177 -1.921 1.00 2.02 C ATOM 408 CG1 ILE A 26 15.504 4.311 -1.955 1.00 40.54 C ATOM 409 CG2 ILE A 26 18.012 4.305 -1.899 1.00 40.41 C ATOM 410 CD1 ILE A 26 15.262 3.545 -0.674 1.00 60.20 C ATOM 0 H ILE A 26 15.242 7.225 -1.645 1.00 32.31 H new ATOM 0 HA ILE A 26 16.670 5.505 0.209 1.00 43.10 H new ATOM 0 HB ILE A 26 16.788 5.788 -2.823 1.00 2.02 H new ATOM 0 HG12 ILE A 26 14.642 4.947 -2.157 1.00 40.54 H new ATOM 0 HG13 ILE A 26 15.580 3.605 -2.782 1.00 40.54 H new ATOM 0 HG21 ILE A 26 18.015 3.652 -2.772 1.00 40.41 H new ATOM 0 HG22 ILE A 26 18.899 4.938 -1.917 1.00 40.41 H new ATOM 0 HG23 ILE A 26 18.017 3.700 -0.993 1.00 40.41 H new ATOM 0 HD11 ILE A 26 14.352 2.953 -0.770 1.00 60.20 H new ATOM 0 HD12 ILE A 26 16.106 2.883 -0.481 1.00 60.20 H new ATOM 0 HD13 ILE A 26 15.153 4.246 0.154 1.00 60.20 H new ATOM 422 N GLN A 27 17.974 8.139 -1.187 1.00 32.42 N ATOM 423 CA GLN A 27 19.139 9.015 -1.215 1.00 60.35 C ATOM 424 C GLN A 27 19.675 9.254 0.192 1.00 20.22 C ATOM 425 O GLN A 27 20.845 9.587 0.373 1.00 24.14 O ATOM 426 CB GLN A 27 18.784 10.350 -1.872 1.00 73.32 C ATOM 427 CG GLN A 27 19.914 11.366 -1.835 1.00 15.04 C ATOM 428 CD GLN A 27 21.127 10.920 -2.627 1.00 34.33 C ATOM 429 OE1 GLN A 27 21.002 10.224 -3.635 1.00 44.22 O ATOM 430 NE2 GLN A 27 22.309 11.319 -2.173 1.00 64.55 N ATOM 0 H GLN A 27 17.133 8.542 -1.599 1.00 32.42 H new ATOM 0 HA GLN A 27 19.916 8.525 -1.801 1.00 60.35 H new ATOM 0 HB2 GLN A 27 18.501 10.171 -2.909 1.00 73.32 H new ATOM 0 HB3 GLN A 27 17.912 10.771 -1.372 1.00 73.32 H new ATOM 0 HG2 GLN A 27 19.556 12.316 -2.231 1.00 15.04 H new ATOM 0 HG3 GLN A 27 20.206 11.542 -0.800 1.00 15.04 H new ATOM 0 HE21 GLN A 27 22.365 11.895 -1.333 1.00 64.55 H new ATOM 0 HE22 GLN A 27 23.161 11.049 -2.664 1.00 64.55 H new