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+ 177:sc= -0.0305 (180deg=-0.0421) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -63:sc= 1.18 USER MOD Single : A 27 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 6.801 3.865 -11.809 1.00 11.43 N ATOM 226 CA LYS A 15 8.161 4.388 -11.855 1.00 3.14 C ATOM 227 C LYS A 15 8.240 5.760 -11.193 1.00 14.05 C ATOM 228 O LYS A 15 9.313 6.204 -10.785 1.00 22.35 O ATOM 229 CB LYS A 15 8.645 4.481 -13.303 1.00 64.34 C ATOM 230 CG LYS A 15 8.147 5.716 -14.033 1.00 60.14 C ATOM 231 CD LYS A 15 6.730 5.526 -14.548 1.00 63.45 C ATOM 232 CE LYS A 15 5.759 6.484 -13.876 1.00 43.13 C ATOM 233 NZ LYS A 15 4.789 7.062 -14.847 1.00 43.41 N ATOM 0 HA LYS A 15 8.805 3.702 -11.306 1.00 3.14 H new ATOM 0 HB2 LYS A 15 9.735 4.478 -13.314 1.00 64.34 H new ATOM 0 HB3 LYS A 15 8.318 3.593 -13.844 1.00 64.34 H new ATOM 0 HG2 LYS A 15 8.179 6.574 -13.362 1.00 60.14 H new ATOM 0 HG3 LYS A 15 8.812 5.939 -14.868 1.00 60.14 H new ATOM 0 HD2 LYS A 15 6.710 5.683 -15.626 1.00 63.45 H new ATOM 0 HD3 LYS A 15 6.412 4.499 -14.369 1.00 63.45 H new ATOM 0 HE2 LYS A 15 5.217 5.959 -13.090 1.00 43.13 H new ATOM 0 HE3 LYS A 15 6.316 7.289 -13.396 1.00 43.13 H new ATOM 0 HZ1 LYS A 15 4.113 7.670 -14.342 1.00 43.41 H new ATOM 0 HZ2 LYS A 15 5.301 7.627 -15.555 1.00 43.41 H new ATOM 0 HZ3 LYS A 15 4.275 6.294 -15.323 1.00 43.41 H new ATOM 247 N LYS A 16 7.096 6.427 -11.088 1.00 15.54 N ATOM 248 CA LYS A 16 7.033 7.748 -10.472 1.00 62.05 C ATOM 249 C LYS A 16 6.986 7.638 -8.952 1.00 11.22 C ATOM 250 O LYS A 16 7.505 8.500 -8.242 1.00 34.34 O ATOM 251 CB LYS A 16 5.807 8.511 -10.978 1.00 13.13 C ATOM 252 CG LYS A 16 6.120 9.919 -11.453 1.00 52.32 C ATOM 253 CD LYS A 16 7.013 9.907 -12.682 1.00 43.01 C ATOM 254 CE LYS A 16 6.198 9.825 -13.963 1.00 52.24 C ATOM 255 NZ LYS A 16 6.099 11.146 -14.644 1.00 3.24 N ATOM 0 H LYS A 16 6.199 6.075 -11.422 1.00 15.54 H new ATOM 0 HA LYS A 16 7.934 8.295 -10.751 1.00 62.05 H new ATOM 0 HB2 LYS A 16 5.355 7.952 -11.797 1.00 13.13 H new ATOM 0 HB3 LYS A 16 5.066 8.562 -10.180 1.00 13.13 H new ATOM 0 HG2 LYS A 16 5.191 10.442 -11.682 1.00 52.32 H new ATOM 0 HG3 LYS A 16 6.609 10.474 -10.652 1.00 52.32 H new ATOM 0 HD2 LYS A 16 7.626 10.808 -12.697 1.00 43.01 H new ATOM 0 HD3 LYS A 16 7.695 9.059 -12.629 1.00 43.01 H new ATOM 0 HE2 LYS A 16 6.655 9.102 -14.638 1.00 52.24 H new ATOM 0 HE3 LYS A 16 5.197 9.459 -13.734 1.00 52.24 H new ATOM 0 HZ1 LYS A 16 5.536 11.047 -15.513 1.00 3.24 H new ATOM 0 HZ2 LYS A 16 5.640 11.830 -14.009 1.00 3.24 H new ATOM 0 HZ3 LYS A 16 7.052 11.484 -14.886 1.00 3.24 H new ATOM 269 N ARG A 17 6.362 6.573 -8.459 1.00 43.01 N ATOM 270 CA ARG A 17 6.248 6.351 -7.023 1.00 2.13 C ATOM 271 C ARG A 17 7.593 5.943 -6.427 1.00 55.30 C ATOM 272 O ARG A 17 7.894 6.259 -5.276 1.00 35.05 O ATOM 273 CB ARG A 17 5.202 5.273 -6.733 1.00 50.12 C ATOM 274 CG ARG A 17 5.712 3.857 -6.946 1.00 13.05 C ATOM 275 CD ARG A 17 4.577 2.900 -7.273 1.00 34.42 C ATOM 276 NE ARG A 17 4.316 1.966 -6.180 1.00 54.22 N ATOM 277 CZ ARG A 17 3.571 2.264 -5.121 1.00 43.21 C ATOM 278 NH1 ARG A 17 3.017 3.464 -5.013 1.00 32.44 N ATOM 279 NH2 ARG A 17 3.380 1.361 -4.168 1.00 12.10 N ATOM 0 H ARG A 17 5.928 5.850 -9.033 1.00 43.01 H new ATOM 0 HA ARG A 17 5.934 7.287 -6.560 1.00 2.13 H new ATOM 0 HB2 ARG A 17 4.862 5.377 -5.703 1.00 50.12 H new ATOM 0 HB3 ARG A 17 4.335 5.438 -7.373 1.00 50.12 H new ATOM 0 HG2 ARG A 17 6.441 3.850 -7.757 1.00 13.05 H new ATOM 0 HG3 ARG A 17 6.229 3.517 -6.049 1.00 13.05 H new ATOM 0 HD2 ARG A 17 3.673 3.470 -7.487 1.00 34.42 H new ATOM 0 HD3 ARG A 17 4.823 2.341 -8.176 1.00 34.42 H new ATOM 0 HE ARG A 17 4.728 1.034 -6.233 1.00 54.22 H new ATOM 0 HH11 ARG A 17 3.162 4.160 -5.744 1.00 32.44 H new ATOM 0 HH12 ARG A 17 2.445 3.690 -4.199 1.00 32.44 H new ATOM 0 HH21 ARG A 17 3.805 0.437 -4.248 1.00 12.10 H new ATOM 0 HH22 ARG A 17 2.808 1.590 -3.355 1.00 12.10 H new ATOM 293 N ILE A 18 8.396 5.240 -7.219 1.00 14.45 N ATOM 294 CA ILE A 18 9.707 4.790 -6.769 1.00 43.35 C ATOM 295 C ILE A 18 10.752 5.888 -6.937 1.00 2.33 C ATOM 296 O ILE A 18 11.755 5.919 -6.224 1.00 23.51 O ATOM 297 CB ILE A 18 10.167 3.538 -7.540 1.00 11.24 C ATOM 298 CG1 ILE A 18 10.466 3.891 -8.998 1.00 42.10 C ATOM 299 CG2 ILE A 18 9.108 2.449 -7.459 1.00 62.40 C ATOM 300 CD1 ILE A 18 10.914 2.707 -9.826 1.00 40.34 C ATOM 0 H ILE A 18 8.162 4.970 -8.174 1.00 14.45 H new ATOM 0 HA ILE A 18 9.610 4.542 -5.712 1.00 43.35 H new ATOM 0 HB ILE A 18 11.082 3.163 -7.082 1.00 11.24 H new ATOM 0 HG12 ILE A 18 9.573 4.323 -9.449 1.00 42.10 H new ATOM 0 HG13 ILE A 18 11.240 4.658 -9.026 1.00 42.10 H new ATOM 0 HG21 ILE A 18 9.447 1.571 -8.008 1.00 62.40 H new ATOM 0 HG22 ILE A 18 8.940 2.182 -6.416 1.00 62.40 H new ATOM 0 HG23 ILE A 18 8.178 2.813 -7.895 1.00 62.40 H new ATOM 0 HD11 ILE A 18 11.108 3.031 -10.849 1.00 40.34 H new ATOM 0 HD12 ILE A 18 11.825 2.288 -9.399 1.00 40.34 H new ATOM 0 HD13 ILE A 18 10.132 1.948 -9.828 1.00 40.34 H new ATOM 312 N SER A 19 10.509 6.790 -7.882 1.00 51.14 N ATOM 313 CA SER A 19 11.430 7.890 -8.145 1.00 32.20 C ATOM 314 C SER A 19 11.516 8.825 -6.943 1.00 10.13 C ATOM 315 O SER A 19 12.419 9.656 -6.854 1.00 12.43 O ATOM 316 CB SER A 19 10.985 8.671 -9.383 1.00 14.34 C ATOM 317 OG SER A 19 9.914 9.547 -9.075 1.00 33.21 O ATOM 0 H SER A 19 9.682 6.781 -8.479 1.00 51.14 H new ATOM 0 HA SER A 19 12.419 7.468 -8.327 1.00 32.20 H new ATOM 0 HB2 SER A 19 11.825 9.243 -9.778 1.00 14.34 H new ATOM 0 HB3 SER A 19 10.677 7.976 -10.164 1.00 14.34 H new ATOM 0 HG SER A 19 9.138 9.025 -8.783 1.00 33.21 H new ATOM 323 N GLU A 20 10.569 8.682 -6.020 1.00 63.24 N ATOM 324 CA GLU A 20 10.538 9.514 -4.824 1.00 14.44 C ATOM 325 C GLU A 20 11.417 8.922 -3.726 1.00 14.54 C ATOM 326 O GLU A 20 12.209 9.627 -3.102 1.00 40.42 O ATOM 327 CB GLU A 20 9.101 9.664 -4.317 1.00 64.23 C ATOM 328 CG GLU A 20 8.743 11.084 -3.912 1.00 65.14 C ATOM 329 CD GLU A 20 8.095 11.154 -2.543 1.00 45.33 C ATOM 330 OE1 GLU A 20 7.368 10.205 -2.182 1.00 43.22 O ATOM 331 OE2 GLU A 20 8.315 12.158 -1.833 1.00 70.33 O ATOM 0 H GLU A 20 9.814 7.998 -6.078 1.00 63.24 H new ATOM 0 HA GLU A 20 10.928 10.497 -5.087 1.00 14.44 H new ATOM 0 HB2 GLU A 20 8.414 9.333 -5.096 1.00 64.23 H new ATOM 0 HB3 GLU A 20 8.956 9.004 -3.462 1.00 64.23 H new ATOM 0 HG2 GLU A 20 9.644 11.697 -3.915 1.00 65.14 H new ATOM 0 HG3 GLU A 20 8.066 11.509 -4.653 1.00 65.14 H new ATOM 338 N GLY A 21 11.269 7.621 -3.494 1.00 42.35 N ATOM 339 CA GLY A 21 12.055 6.956 -2.472 1.00 32.04 C ATOM 340 C GLY A 21 13.460 6.633 -2.938 1.00 44.44 C ATOM 341 O GLY A 21 14.411 6.697 -2.158 1.00 35.13 O ATOM 0 H GLY A 21 10.619 7.016 -3.996 1.00 42.35 H new ATOM 0 HA2 GLY A 21 12.106 7.591 -1.587 1.00 32.04 H new ATOM 0 HA3 GLY A 21 11.554 6.035 -2.175 1.00 32.04 H new ATOM 345 N ILE A 22 13.593 6.285 -4.214 1.00 22.14 N ATOM 346 CA ILE A 22 14.893 5.951 -4.782 1.00 60.53 C ATOM 347 C ILE A 22 15.742 7.201 -4.985 1.00 25.42 C ATOM 348 O ILE A 22 16.968 7.124 -5.064 1.00 41.40 O ATOM 349 CB ILE A 22 14.747 5.219 -6.130 1.00 13.13 C ATOM 350 CG1 ILE A 22 13.953 3.924 -5.948 1.00 61.41 C ATOM 351 CG2 ILE A 22 16.116 4.929 -6.726 1.00 71.22 C ATOM 352 CD1 ILE A 22 13.657 3.209 -7.248 1.00 65.10 C ATOM 0 H ILE A 22 12.817 6.227 -4.873 1.00 22.14 H new ATOM 0 HA ILE A 22 15.388 5.290 -4.070 1.00 60.53 H new ATOM 0 HB ILE A 22 14.202 5.863 -6.820 1.00 13.13 H new ATOM 0 HG12 ILE A 22 14.511 3.254 -5.293 1.00 61.41 H new ATOM 0 HG13 ILE A 22 13.013 4.151 -5.445 1.00 61.41 H new ATOM 0 HG21 ILE A 22 15.996 4.412 -7.678 1.00 71.22 H new ATOM 0 HG22 ILE A 22 16.649 5.866 -6.887 1.00 71.22 H new ATOM 0 HG23 ILE A 22 16.685 4.301 -6.041 1.00 71.22 H new ATOM 0 HD11 ILE A 22 13.092 2.300 -7.043 1.00 65.10 H new ATOM 0 HD12 ILE A 22 13.072 3.861 -7.897 1.00 65.10 H new ATOM 0 HD13 ILE A 22 14.593 2.950 -7.742 1.00 65.10 H new ATOM 364 N ALA A 23 15.082 8.351 -5.066 1.00 3.20 N ATOM 365 CA ALA A 23 15.777 9.619 -5.255 1.00 73.31 C ATOM 366 C ALA A 23 16.518 10.033 -3.988 1.00 60.15 C ATOM 367 O ALA A 23 17.613 10.592 -4.054 1.00 24.41 O ATOM 368 CB ALA A 23 14.793 10.702 -5.672 1.00 2.34 C ATOM 0 H ALA A 23 14.067 8.431 -5.004 1.00 3.20 H new ATOM 0 HA ALA A 23 16.513 9.488 -6.048 1.00 73.31 H new ATOM 0 HB1 ALA A 23 15.325 11.643 -5.810 1.00 2.34 H new ATOM 0 HB2 ALA A 23 14.313 10.416 -6.608 1.00 2.34 H new ATOM 0 HB3 ALA A 23 14.036 10.823 -4.898 1.00 2.34 H new ATOM 374 N ILE A 24 15.914 9.756 -2.838 1.00 10.22 N ATOM 375 CA ILE A 24 16.518 10.100 -1.557 1.00 11.14 C ATOM 376 C ILE A 24 17.410 8.972 -1.049 1.00 42.41 C ATOM 377 O ILE A 24 18.376 9.210 -0.324 1.00 34.32 O ATOM 378 CB ILE A 24 15.447 10.410 -0.494 1.00 74.42 C ATOM 379 CG1 ILE A 24 14.528 9.202 -0.298 1.00 54.14 C ATOM 380 CG2 ILE A 24 14.641 11.636 -0.896 1.00 73.23 C ATOM 381 CD1 ILE A 24 13.528 9.379 0.823 1.00 52.21 C ATOM 0 H ILE A 24 15.007 9.294 -2.767 1.00 10.22 H new ATOM 0 HA ILE A 24 17.122 10.992 -1.723 1.00 11.14 H new ATOM 0 HB ILE A 24 15.945 10.621 0.452 1.00 74.42 H new ATOM 0 HG12 ILE A 24 13.990 9.010 -1.227 1.00 54.14 H new ATOM 0 HG13 ILE A 24 15.137 8.321 -0.095 1.00 54.14 H new ATOM 0 HG21 ILE A 24 13.888 11.842 -0.135 1.00 73.23 H new ATOM 0 HG22 ILE A 24 15.306 12.494 -0.990 1.00 73.23 H new ATOM 0 HG23 ILE A 24 14.150 11.451 -1.851 1.00 73.23 H new ATOM 0 HD11 ILE A 24 12.910 8.484 0.904 1.00 52.21 H new ATOM 0 HD12 ILE A 24 14.058 9.540 1.762 1.00 52.21 H new ATOM 0 HD13 ILE A 24 12.894 10.240 0.612 1.00 52.21 H new ATOM 393 N ALA A 25 17.081 7.745 -1.437 1.00 61.31 N ATOM 394 CA ALA A 25 17.855 6.580 -1.025 1.00 13.22 C ATOM 395 C ALA A 25 19.273 6.638 -1.581 1.00 43.43 C ATOM 396 O ALA A 25 20.222 6.189 -0.937 1.00 14.41 O ATOM 397 CB ALA A 25 17.162 5.301 -1.472 1.00 44.31 C ATOM 0 H ALA A 25 16.284 7.531 -2.036 1.00 61.31 H new ATOM 0 HA ALA A 25 17.920 6.584 0.063 1.00 13.22 H new ATOM 0 HB1 ALA A 25 17.751 4.439 -1.158 1.00 44.31 H new ATOM 0 HB2 ALA A 25 16.171 5.247 -1.021 1.00 44.31 H new ATOM 0 HB3 ALA A 25 17.067 5.299 -2.558 1.00 44.31 H new ATOM 403 N ILE A 26 19.411 7.193 -2.781 1.00 11.22 N ATOM 404 CA ILE A 26 20.714 7.310 -3.423 1.00 23.21 C ATOM 405 C ILE A 26 21.352 8.664 -3.131 1.00 32.12 C ATOM 406 O ILE A 26 22.574 8.804 -3.158 1.00 61.43 O ATOM 407 CB ILE A 26 20.609 7.123 -4.948 1.00 62.20 C ATOM 408 CG1 ILE A 26 19.909 5.802 -5.275 1.00 3.12 C ATOM 409 CG2 ILE A 26 21.991 7.168 -5.584 1.00 32.35 C ATOM 410 CD1 ILE A 26 20.533 4.603 -4.595 1.00 13.44 C ATOM 0 H ILE A 26 18.636 7.569 -3.328 1.00 11.22 H new ATOM 0 HA ILE A 26 21.341 6.519 -3.010 1.00 23.21 H new ATOM 0 HB ILE A 26 20.015 7.939 -5.359 1.00 62.20 H new ATOM 0 HG12 ILE A 26 18.862 5.872 -4.981 1.00 3.12 H new ATOM 0 HG13 ILE A 26 19.927 5.648 -6.354 1.00 3.12 H new ATOM 0 HG21 ILE A 26 21.900 7.034 -6.662 1.00 32.35 H new ATOM 0 HG22 ILE A 26 22.456 8.132 -5.376 1.00 32.35 H new ATOM 0 HG23 ILE A 26 22.608 6.370 -5.170 1.00 32.35 H new ATOM 0 HD11 ILE A 26 19.986 3.702 -4.872 1.00 13.44 H new ATOM 0 HD12 ILE A 26 21.573 4.507 -4.908 1.00 13.44 H new ATOM 0 HD13 ILE A 26 20.491 4.735 -3.514 1.00 13.44 H new ATOM 422 N GLN A 27 20.515 9.657 -2.850 1.00 11.53 N ATOM 423 CA GLN A 27 20.997 11.001 -2.551 1.00 65.40 C ATOM 424 C GLN A 27 21.982 10.979 -1.387 1.00 21.15 C ATOM 425 O GLN A 27 22.830 11.861 -1.261 1.00 43.21 O ATOM 426 CB GLN A 27 19.824 11.926 -2.225 1.00 41.21 C ATOM 427 CG GLN A 27 20.246 13.346 -1.882 1.00 60.20 C ATOM 428 CD GLN A 27 20.940 14.043 -3.035 1.00 43.12 C ATOM 429 OE1 GLN A 27 22.056 14.544 -2.892 1.00 12.43 O ATOM 430 NE2 GLN A 27 20.283 14.078 -4.188 1.00 54.53 N ATOM 0 H GLN A 27 19.500 9.557 -2.823 1.00 11.53 H new ATOM 0 HA GLN A 27 21.513 11.379 -3.433 1.00 65.40 H new ATOM 0 HB2 GLN A 27 19.146 11.953 -3.078 1.00 41.21 H new ATOM 0 HB3 GLN A 27 19.266 11.509 -1.387 1.00 41.21 H new ATOM 0 HG2 GLN A 27 19.368 13.922 -1.590 1.00 60.20 H new ATOM 0 HG3 GLN A 27 20.914 13.325 -1.021 1.00 60.20 H new ATOM 0 HE21 GLN A 27 19.360 13.650 -4.262 1.00 54.53 H new ATOM 0 HE22 GLN A 27 20.701 14.533 -5.000 1.00 54.53 H new