USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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= -0.0825 K(o=-0.083,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 7.376 1.207 -4.397 1.00 71.32 N ATOM 226 CA LYS A 15 7.703 2.628 -4.404 1.00 72.42 C ATOM 227 C LYS A 15 8.391 3.034 -3.105 1.00 14.12 C ATOM 228 O LYS A 15 9.236 3.929 -3.091 1.00 53.41 O ATOM 229 CB LYS A 15 6.436 3.462 -4.606 1.00 42.40 C ATOM 230 CG LYS A 15 6.558 4.886 -4.092 1.00 51.50 C ATOM 231 CD LYS A 15 6.035 5.013 -2.671 1.00 0.01 C ATOM 232 CE LYS A 15 7.072 5.636 -1.749 1.00 10.01 C ATOM 233 NZ LYS A 15 6.698 7.021 -1.349 1.00 32.21 N ATOM 0 HA LYS A 15 8.389 2.814 -5.231 1.00 72.42 H new ATOM 0 HB2 LYS A 15 6.193 3.487 -5.668 1.00 42.40 H new ATOM 0 HB3 LYS A 15 5.604 2.972 -4.100 1.00 42.40 H new ATOM 0 HG2 LYS A 15 7.602 5.198 -4.126 1.00 51.50 H new ATOM 0 HG3 LYS A 15 6.003 5.559 -4.746 1.00 51.50 H new ATOM 0 HD2 LYS A 15 5.131 5.622 -2.668 1.00 0.01 H new ATOM 0 HD3 LYS A 15 5.757 4.028 -2.295 1.00 0.01 H new ATOM 0 HE2 LYS A 15 7.183 5.018 -0.858 1.00 10.01 H new ATOM 0 HE3 LYS A 15 8.040 5.651 -2.249 1.00 10.01 H new ATOM 0 HZ1 LYS A 15 7.430 7.411 -0.721 1.00 32.21 H new ATOM 0 HZ2 LYS A 15 6.616 7.617 -2.197 1.00 32.21 H new ATOM 0 HZ3 LYS A 15 5.786 7.004 -0.849 1.00 32.21 H new ATOM 247 N LYS A 16 8.024 2.370 -2.014 1.00 23.21 N ATOM 248 CA LYS A 16 8.608 2.659 -0.709 1.00 55.33 C ATOM 249 C LYS A 16 10.027 2.110 -0.614 1.00 44.31 C ATOM 250 O LYS A 16 10.891 2.705 0.031 1.00 41.45 O ATOM 251 CB LYS A 16 7.743 2.062 0.403 1.00 73.42 C ATOM 252 CG LYS A 16 7.190 3.097 1.366 1.00 15.33 C ATOM 253 CD LYS A 16 5.690 2.940 1.553 1.00 12.23 C ATOM 254 CE LYS A 16 4.915 3.930 0.697 1.00 13.24 C ATOM 255 NZ LYS A 16 3.447 3.831 0.926 1.00 34.23 N ATOM 0 H LYS A 16 7.325 1.628 -2.008 1.00 23.21 H new ATOM 0 HA LYS A 16 8.648 3.742 -0.588 1.00 55.33 H new ATOM 0 HB2 LYS A 16 6.913 1.517 -0.047 1.00 73.42 H new ATOM 0 HB3 LYS A 16 8.335 1.337 0.962 1.00 73.42 H new ATOM 0 HG2 LYS A 16 7.690 3.002 2.330 1.00 15.33 H new ATOM 0 HG3 LYS A 16 7.408 4.097 0.991 1.00 15.33 H new ATOM 0 HD2 LYS A 16 5.394 1.923 1.293 1.00 12.23 H new ATOM 0 HD3 LYS A 16 5.436 3.088 2.603 1.00 12.23 H new ATOM 0 HE2 LYS A 16 5.250 4.943 0.920 1.00 13.24 H new ATOM 0 HE3 LYS A 16 5.131 3.747 -0.356 1.00 13.24 H new ATOM 0 HZ1 LYS A 16 2.954 4.522 0.324 1.00 34.23 H new ATOM 0 HZ2 LYS A 16 3.123 2.872 0.689 1.00 34.23 H new ATOM 0 HZ3 LYS A 16 3.237 4.030 1.925 1.00 34.23 H new ATOM 269 N ARG A 17 10.262 0.973 -1.261 1.00 40.30 N ATOM 270 CA ARG A 17 11.577 0.345 -1.249 1.00 65.11 C ATOM 271 C ARG A 17 12.576 1.159 -2.067 1.00 22.23 C ATOM 272 O ARG A 17 13.764 1.205 -1.746 1.00 2.12 O ATOM 273 CB ARG A 17 11.491 -1.079 -1.801 1.00 31.32 C ATOM 274 CG ARG A 17 11.377 -1.140 -3.315 1.00 55.23 C ATOM 275 CD ARG A 17 10.900 -2.506 -3.784 1.00 5.12 C ATOM 276 NE ARG A 17 11.970 -3.500 -3.749 1.00 40.21 N ATOM 277 CZ ARG A 17 11.807 -4.767 -4.111 1.00 63.41 C ATOM 278 NH1 ARG A 17 10.625 -5.193 -4.533 1.00 72.23 N ATOM 279 NH2 ARG A 17 12.829 -5.612 -4.052 1.00 20.04 N ATOM 0 H ARG A 17 9.558 0.468 -1.800 1.00 40.30 H new ATOM 0 HA ARG A 17 11.924 0.307 -0.216 1.00 65.11 H new ATOM 0 HB2 ARG A 17 12.376 -1.634 -1.489 1.00 31.32 H new ATOM 0 HB3 ARG A 17 10.629 -1.579 -1.360 1.00 31.32 H new ATOM 0 HG2 ARG A 17 10.683 -0.373 -3.660 1.00 55.23 H new ATOM 0 HG3 ARG A 17 12.346 -0.918 -3.763 1.00 55.23 H new ATOM 0 HD2 ARG A 17 10.075 -2.838 -3.153 1.00 5.12 H new ATOM 0 HD3 ARG A 17 10.512 -2.426 -4.800 1.00 5.12 H new ATOM 0 HE ARG A 17 12.892 -3.205 -3.429 1.00 40.21 H new ATOM 0 HH11 ARG A 17 9.837 -4.547 -4.580 1.00 72.23 H new ATOM 0 HH12 ARG A 17 10.503 -6.167 -4.810 1.00 72.23 H new ATOM 0 HH21 ARG A 17 13.740 -5.288 -3.728 1.00 20.04 H new ATOM 0 HH22 ARG A 17 12.703 -6.585 -4.330 1.00 20.04 H new ATOM 293 N ILE A 18 12.086 1.798 -3.124 1.00 22.24 N ATOM 294 CA ILE A 18 12.936 2.610 -3.986 1.00 74.21 C ATOM 295 C ILE A 18 13.116 4.013 -3.417 1.00 32.12 C ATOM 296 O ILE A 18 14.098 4.693 -3.714 1.00 21.25 O ATOM 297 CB ILE A 18 12.355 2.716 -5.409 1.00 24.22 C ATOM 298 CG1 ILE A 18 11.038 3.493 -5.389 1.00 52.22 C ATOM 299 CG2 ILE A 18 12.150 1.330 -6.002 1.00 22.22 C ATOM 300 CD1 ILE A 18 10.468 3.752 -6.766 1.00 44.35 C ATOM 0 H ILE A 18 11.106 1.769 -3.404 1.00 22.24 H new ATOM 0 HA ILE A 18 13.905 2.113 -4.033 1.00 74.21 H new ATOM 0 HB ILE A 18 13.064 3.257 -6.036 1.00 24.22 H new ATOM 0 HG12 ILE A 18 10.307 2.938 -4.801 1.00 52.22 H new ATOM 0 HG13 ILE A 18 11.196 4.446 -4.885 1.00 52.22 H new ATOM 0 HG21 ILE A 18 11.739 1.422 -7.007 1.00 22.22 H new ATOM 0 HG22 ILE A 18 13.106 0.808 -6.047 1.00 22.22 H new ATOM 0 HG23 ILE A 18 11.458 0.766 -5.377 1.00 22.22 H new ATOM 0 HD11 ILE A 18 9.534 4.307 -6.675 1.00 44.35 H new ATOM 0 HD12 ILE A 18 11.180 4.334 -7.351 1.00 44.35 H new ATOM 0 HD13 ILE A 18 10.278 2.802 -7.266 1.00 44.35 H new ATOM 312 N SER A 19 12.161 4.440 -2.596 1.00 25.41 N ATOM 313 CA SER A 19 12.213 5.763 -1.986 1.00 25.03 C ATOM 314 C SER A 19 13.388 5.869 -1.017 1.00 52.04 C ATOM 315 O SER A 19 13.756 6.962 -0.590 1.00 12.53 O ATOM 316 CB SER A 19 10.904 6.061 -1.252 1.00 45.41 C ATOM 317 OG SER A 19 11.085 6.014 0.153 1.00 52.24 O ATOM 0 H SER A 19 11.342 3.889 -2.338 1.00 25.41 H new ATOM 0 HA SER A 19 12.352 6.497 -2.780 1.00 25.03 H new ATOM 0 HB2 SER A 19 10.537 7.046 -1.542 1.00 45.41 H new ATOM 0 HB3 SER A 19 10.144 5.338 -1.548 1.00 45.41 H new ATOM 0 HG SER A 19 10.235 6.209 0.599 1.00 52.24 H new ATOM 323 N GLU A 20 13.971 4.724 -0.677 1.00 1.02 N ATOM 324 CA GLU A 20 15.103 4.688 0.242 1.00 61.24 C ATOM 325 C GLU A 20 16.418 4.877 -0.509 1.00 25.05 C ATOM 326 O GLU A 20 17.287 5.636 -0.080 1.00 14.01 O ATOM 327 CB GLU A 20 15.126 3.363 1.007 1.00 74.14 C ATOM 328 CG GLU A 20 15.416 3.521 2.490 1.00 52.23 C ATOM 329 CD GLU A 20 15.884 2.231 3.133 1.00 24.34 C ATOM 330 OE1 GLU A 20 16.994 1.768 2.796 1.00 32.43 O ATOM 331 OE2 GLU A 20 15.141 1.684 3.975 1.00 12.31 O ATOM 0 H GLU A 20 13.679 3.810 -1.023 1.00 1.02 H new ATOM 0 HA GLU A 20 14.988 5.507 0.952 1.00 61.24 H new ATOM 0 HB2 GLU A 20 14.164 2.866 0.885 1.00 74.14 H new ATOM 0 HB3 GLU A 20 15.880 2.711 0.565 1.00 74.14 H new ATOM 0 HG2 GLU A 20 16.178 4.288 2.628 1.00 52.23 H new ATOM 0 HG3 GLU A 20 14.517 3.870 2.997 1.00 52.23 H new ATOM 338 N GLY A 21 16.558 4.179 -1.632 1.00 1.50 N ATOM 339 CA GLY A 21 17.770 4.283 -2.424 1.00 12.32 C ATOM 340 C GLY A 21 17.775 5.507 -3.318 1.00 51.21 C ATOM 341 O GLY A 21 18.825 6.103 -3.559 1.00 50.33 O ATOM 0 H GLY A 21 15.854 3.544 -2.007 1.00 1.50 H new ATOM 0 HA2 GLY A 21 18.633 4.319 -1.759 1.00 12.32 H new ATOM 0 HA3 GLY A 21 17.877 3.388 -3.037 1.00 12.32 H new ATOM 345 N ILE A 22 16.600 5.882 -3.812 1.00 73.33 N ATOM 346 CA ILE A 22 16.474 7.042 -4.685 1.00 54.04 C ATOM 347 C ILE A 22 16.544 8.340 -3.888 1.00 42.13 C ATOM 348 O ILE A 22 16.832 9.403 -4.438 1.00 24.22 O ATOM 349 CB ILE A 22 15.153 7.010 -5.477 1.00 12.11 C ATOM 350 CG1 ILE A 22 15.072 5.739 -6.325 1.00 13.11 C ATOM 351 CG2 ILE A 22 15.031 8.247 -6.354 1.00 12.20 C ATOM 352 CD1 ILE A 22 13.735 5.553 -7.008 1.00 31.42 C ATOM 0 H ILE A 22 15.722 5.399 -3.622 1.00 73.33 H new ATOM 0 HA ILE A 22 17.309 7.002 -5.385 1.00 54.04 H new ATOM 0 HB ILE A 22 14.323 7.006 -4.770 1.00 12.11 H new ATOM 0 HG12 ILE A 22 15.857 5.766 -7.081 1.00 13.11 H new ATOM 0 HG13 ILE A 22 15.270 4.875 -5.690 1.00 13.11 H new ATOM 0 HG21 ILE A 22 14.093 8.210 -6.907 1.00 12.20 H new ATOM 0 HG22 ILE A 22 15.048 9.140 -5.729 1.00 12.20 H new ATOM 0 HG23 ILE A 22 15.865 8.279 -7.055 1.00 12.20 H new ATOM 0 HD11 ILE A 22 13.749 4.632 -7.591 1.00 31.42 H new ATOM 0 HD12 ILE A 22 12.948 5.494 -6.257 1.00 31.42 H new ATOM 0 HD13 ILE A 22 13.543 6.398 -7.669 1.00 31.42 H new ATOM 364 N ALA A 23 16.281 8.245 -2.589 1.00 52.42 N ATOM 365 CA ALA A 23 16.318 9.411 -1.715 1.00 43.21 C ATOM 366 C ALA A 23 17.753 9.864 -1.465 1.00 52.11 C ATOM 367 O ALA A 23 18.041 11.061 -1.443 1.00 54.12 O ATOM 368 CB ALA A 23 15.622 9.105 -0.397 1.00 41.52 C ATOM 0 H ALA A 23 16.040 7.373 -2.119 1.00 52.42 H new ATOM 0 HA ALA A 23 15.789 10.224 -2.212 1.00 43.21 H new ATOM 0 HB1 ALA A 23 15.657 9.985 0.246 1.00 41.52 H new ATOM 0 HB2 ALA A 23 14.583 8.836 -0.588 1.00 41.52 H new ATOM 0 HB3 ALA A 23 16.127 8.274 0.097 1.00 41.52 H new ATOM 374 N ILE A 24 18.648 8.901 -1.277 1.00 20.54 N ATOM 375 CA ILE A 24 20.053 9.201 -1.029 1.00 15.34 C ATOM 376 C ILE A 24 20.816 9.378 -2.337 1.00 1.54 C ATOM 377 O ILE A 24 21.817 10.092 -2.391 1.00 2.21 O ATOM 378 CB ILE A 24 20.728 8.093 -0.199 1.00 54.11 C ATOM 379 CG1 ILE A 24 20.833 6.805 -1.019 1.00 2.25 C ATOM 380 CG2 ILE A 24 19.953 7.847 1.087 1.00 55.23 C ATOM 381 CD1 ILE A 24 22.207 6.576 -1.609 1.00 32.52 C ATOM 0 H ILE A 24 18.426 7.906 -1.292 1.00 20.54 H new ATOM 0 HA ILE A 24 20.082 10.133 -0.465 1.00 15.34 H new ATOM 0 HB ILE A 24 21.735 8.418 0.064 1.00 54.11 H new ATOM 0 HG12 ILE A 24 20.573 5.958 -0.385 1.00 2.25 H new ATOM 0 HG13 ILE A 24 20.100 6.836 -1.826 1.00 2.25 H new ATOM 0 HG21 ILE A 24 20.443 7.061 1.662 1.00 55.23 H new ATOM 0 HG22 ILE A 24 19.925 8.764 1.676 1.00 55.23 H new ATOM 0 HG23 ILE A 24 18.936 7.539 0.845 1.00 55.23 H new ATOM 0 HD11 ILE A 24 22.209 5.646 -2.177 1.00 32.52 H new ATOM 0 HD12 ILE A 24 22.462 7.405 -2.269 1.00 32.52 H new ATOM 0 HD13 ILE A 24 22.942 6.512 -0.806 1.00 32.52 H new ATOM 393 N ALA A 25 20.335 8.725 -3.389 1.00 43.12 N ATOM 394 CA ALA A 25 20.970 8.813 -4.698 1.00 40.44 C ATOM 395 C ALA A 25 20.853 10.222 -5.272 1.00 33.44 C ATOM 396 O ALA A 25 21.742 10.688 -5.984 1.00 63.21 O ATOM 397 CB ALA A 25 20.355 7.800 -5.653 1.00 0.25 C ATOM 0 H ALA A 25 19.508 8.129 -3.361 1.00 43.12 H new ATOM 0 HA ALA A 25 22.029 8.585 -4.576 1.00 40.44 H new ATOM 0 HB1 ALA A 25 20.839 7.877 -6.627 1.00 0.25 H new ATOM 0 HB2 ALA A 25 20.496 6.794 -5.257 1.00 0.25 H new ATOM 0 HB3 ALA A 25 19.289 8.002 -5.761 1.00 0.25 H new ATOM 403 N ILE A 26 19.750 10.894 -4.957 1.00 25.52 N ATOM 404 CA ILE A 26 19.518 12.249 -5.441 1.00 21.33 C ATOM 405 C ILE A 26 19.919 13.283 -4.394 1.00 20.52 C ATOM 406 O ILE A 26 20.221 14.429 -4.724 1.00 74.01 O ATOM 407 CB ILE A 26 18.041 12.465 -5.821 1.00 4.44 C ATOM 408 CG1 ILE A 26 17.588 11.400 -6.821 1.00 10.10 C ATOM 409 CG2 ILE A 26 17.842 13.859 -6.396 1.00 53.41 C ATOM 410 CD1 ILE A 26 18.469 11.309 -8.047 1.00 61.41 C ATOM 0 H ILE A 26 19.004 10.522 -4.369 1.00 25.52 H new ATOM 0 HA ILE A 26 20.136 12.377 -6.330 1.00 21.33 H new ATOM 0 HB ILE A 26 17.432 12.373 -4.922 1.00 4.44 H new ATOM 0 HG12 ILE A 26 17.570 10.430 -6.324 1.00 10.10 H new ATOM 0 HG13 ILE A 26 16.566 11.617 -7.133 1.00 10.10 H new ATOM 0 HG21 ILE A 26 16.794 13.997 -6.660 1.00 53.41 H new ATOM 0 HG22 ILE A 26 18.131 14.603 -5.654 1.00 53.41 H new ATOM 0 HG23 ILE A 26 18.459 13.977 -7.287 1.00 53.41 H new ATOM 0 HD11 ILE A 26 18.088 10.534 -8.712 1.00 61.41 H new ATOM 0 HD12 ILE A 26 18.468 12.266 -8.568 1.00 61.41 H new ATOM 0 HD13 ILE A 26 19.487 11.061 -7.746 1.00 61.41 H new ATOM 422 N GLN A 27 19.921 12.868 -3.131 1.00 64.21 N ATOM 423 CA GLN A 27 20.287 13.758 -2.036 1.00 13.22 C ATOM 424 C GLN A 27 21.776 14.084 -2.073 1.00 21.03 C ATOM 425 O GLN A 27 22.181 15.217 -1.814 1.00 73.33 O ATOM 426 CB GLN A 27 19.924 13.123 -0.692 1.00 45.40 C ATOM 427 CG GLN A 27 20.416 13.917 0.508 1.00 52.11 C ATOM 428 CD GLN A 27 19.644 13.599 1.773 1.00 11.44 C ATOM 429 OE1 GLN A 27 18.624 12.911 1.736 1.00 72.22 O ATOM 430 NE2 GLN A 27 20.128 14.101 2.904 1.00 72.22 N ATOM 0 H GLN A 27 19.673 11.922 -2.841 1.00 64.21 H new ATOM 0 HA GLN A 27 19.728 14.687 -2.154 1.00 13.22 H new ATOM 0 HB2 GLN A 27 18.841 13.019 -0.629 1.00 45.40 H new ATOM 0 HB3 GLN A 27 20.344 12.118 -0.649 1.00 45.40 H new ATOM 0 HG2 GLN A 27 21.473 13.707 0.669 1.00 52.11 H new ATOM 0 HG3 GLN A 27 20.332 14.982 0.293 1.00 52.11 H new ATOM 0 HE21 GLN A 27 20.977 14.666 2.889 1.00 72.22 H new ATOM 0 HE22 GLN A 27 19.651 13.921 3.787 1.00 72.22 H new