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 -45:sc= 1.19 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 8.815 3.996 -12.420 1.00 64.44 N ATOM 226 CA LYS A 15 10.042 3.757 -11.669 1.00 34.54 C ATOM 227 C LYS A 15 11.047 4.880 -11.897 1.00 4.45 C ATOM 228 O LYS A 15 12.060 4.972 -11.202 1.00 13.23 O ATOM 229 CB LYS A 15 10.659 2.416 -12.073 1.00 32.32 C ATOM 230 CG LYS A 15 11.105 2.364 -13.524 1.00 4.44 C ATOM 231 CD LYS A 15 12.539 2.843 -13.683 1.00 53.21 C ATOM 232 CE LYS A 15 12.621 4.063 -14.588 1.00 4.12 C ATOM 233 NZ LYS A 15 13.243 3.738 -15.902 1.00 13.35 N ATOM 0 HA LYS A 15 9.790 3.729 -10.609 1.00 34.54 H new ATOM 0 HB2 LYS A 15 11.516 2.212 -11.431 1.00 32.32 H new ATOM 0 HB3 LYS A 15 9.932 1.623 -11.896 1.00 32.32 H new ATOM 0 HG2 LYS A 15 11.018 1.343 -13.896 1.00 4.44 H new ATOM 0 HG3 LYS A 15 10.444 2.982 -14.131 1.00 4.44 H new ATOM 0 HD2 LYS A 15 12.953 3.086 -12.705 1.00 53.21 H new ATOM 0 HD3 LYS A 15 13.148 2.040 -14.097 1.00 53.21 H new ATOM 0 HE2 LYS A 15 11.620 4.464 -14.749 1.00 4.12 H new ATOM 0 HE3 LYS A 15 13.201 4.843 -14.095 1.00 4.12 H new ATOM 0 HZ1 LYS A 15 13.281 4.595 -16.490 1.00 13.35 H new ATOM 0 HZ2 LYS A 15 14.207 3.379 -15.750 1.00 13.35 H new ATOM 0 HZ3 LYS A 15 12.676 3.012 -16.385 1.00 13.35 H new ATOM 247 N LYS A 16 10.762 5.735 -12.873 1.00 72.22 N ATOM 248 CA LYS A 16 11.639 6.855 -13.191 1.00 63.15 C ATOM 249 C LYS A 16 11.317 8.064 -12.318 1.00 63.54 C ATOM 250 O LYS A 16 12.214 8.798 -11.903 1.00 61.34 O ATOM 251 CB LYS A 16 11.506 7.230 -14.669 1.00 60.02 C ATOM 252 CG LYS A 16 12.049 8.610 -14.998 1.00 14.13 C ATOM 253 CD LYS A 16 10.949 9.659 -14.987 1.00 72.43 C ATOM 254 CE LYS A 16 10.042 9.527 -16.201 1.00 51.13 C ATOM 255 NZ LYS A 16 10.169 10.694 -17.118 1.00 22.03 N ATOM 0 H LYS A 16 9.929 5.673 -13.458 1.00 72.22 H new ATOM 0 HA LYS A 16 12.666 6.548 -12.991 1.00 63.15 H new ATOM 0 HB2 LYS A 16 12.031 6.489 -15.272 1.00 60.02 H new ATOM 0 HB3 LYS A 16 10.455 7.185 -14.953 1.00 60.02 H new ATOM 0 HG2 LYS A 16 12.819 8.881 -14.275 1.00 14.13 H new ATOM 0 HG3 LYS A 16 12.525 8.591 -15.978 1.00 14.13 H new ATOM 0 HD2 LYS A 16 10.358 9.558 -14.077 1.00 72.43 H new ATOM 0 HD3 LYS A 16 11.394 10.654 -14.970 1.00 72.43 H new ATOM 0 HE2 LYS A 16 10.288 8.613 -16.741 1.00 51.13 H new ATOM 0 HE3 LYS A 16 9.007 9.434 -15.873 1.00 51.13 H new ATOM 0 HZ1 LYS A 16 9.535 10.566 -17.933 1.00 22.03 H new ATOM 0 HZ2 LYS A 16 9.910 11.564 -16.611 1.00 22.03 H new ATOM 0 HZ3 LYS A 16 11.151 10.768 -17.452 1.00 22.03 H new ATOM 269 N ARG A 17 10.033 8.263 -12.042 1.00 54.04 N ATOM 270 CA ARG A 17 9.593 9.382 -11.218 1.00 41.52 C ATOM 271 C ARG A 17 10.048 9.205 -9.773 1.00 4.03 C ATOM 272 O ARG A 17 10.185 10.178 -9.031 1.00 45.30 O ATOM 273 CB ARG A 17 8.070 9.516 -11.272 1.00 21.32 C ATOM 274 CG ARG A 17 7.340 8.508 -10.399 1.00 15.40 C ATOM 275 CD ARG A 17 6.032 8.064 -11.036 1.00 10.32 C ATOM 276 NE ARG A 17 4.877 8.411 -10.212 1.00 73.43 N ATOM 277 CZ ARG A 17 4.331 9.622 -10.183 1.00 64.53 C ATOM 278 NH1 ARG A 17 4.834 10.596 -10.928 1.00 54.44 N ATOM 279 NH2 ARG A 17 3.281 9.859 -9.408 1.00 50.00 N ATOM 0 H ARG A 17 9.279 7.664 -12.377 1.00 54.04 H new ATOM 0 HA ARG A 17 10.045 10.291 -11.614 1.00 41.52 H new ATOM 0 HB2 ARG A 17 7.791 10.523 -10.961 1.00 21.32 H new ATOM 0 HB3 ARG A 17 7.739 9.397 -12.304 1.00 21.32 H new ATOM 0 HG2 ARG A 17 7.978 7.640 -10.232 1.00 15.40 H new ATOM 0 HG3 ARG A 17 7.139 8.949 -9.422 1.00 15.40 H new ATOM 0 HD2 ARG A 17 5.930 8.528 -12.017 1.00 10.32 H new ATOM 0 HD3 ARG A 17 6.054 6.986 -11.195 1.00 10.32 H new ATOM 0 HE ARG A 17 4.467 7.683 -9.626 1.00 73.43 H new ATOM 0 HH11 ARG A 17 5.641 10.417 -11.525 1.00 54.44 H new ATOM 0 HH12 ARG A 17 4.414 11.525 -10.905 1.00 54.44 H new ATOM 0 HH21 ARG A 17 2.892 9.111 -8.834 1.00 50.00 H new ATOM 0 HH22 ARG A 17 2.863 10.789 -9.386 1.00 50.00 H new ATOM 293 N ILE A 18 10.280 7.957 -9.380 1.00 4.11 N ATOM 294 CA ILE A 18 10.720 7.653 -8.024 1.00 65.21 C ATOM 295 C ILE A 18 12.242 7.614 -7.936 1.00 23.32 C ATOM 296 O ILE A 18 12.821 7.888 -6.884 1.00 74.43 O ATOM 297 CB ILE A 18 10.155 6.306 -7.537 1.00 75.35 C ATOM 298 CG1 ILE A 18 10.987 5.148 -8.092 1.00 74.34 C ATOM 299 CG2 ILE A 18 8.697 6.163 -7.950 1.00 42.33 C ATOM 300 CD1 ILE A 18 10.388 3.786 -7.816 1.00 54.52 C ATOM 0 H ILE A 18 10.171 7.140 -9.981 1.00 4.11 H new ATOM 0 HA ILE A 18 10.341 8.449 -7.384 1.00 65.21 H new ATOM 0 HB ILE A 18 10.209 6.278 -6.449 1.00 75.35 H new ATOM 0 HG12 ILE A 18 11.099 5.275 -9.169 1.00 74.34 H new ATOM 0 HG13 ILE A 18 11.987 5.190 -7.660 1.00 74.34 H new ATOM 0 HG21 ILE A 18 8.312 5.206 -7.599 1.00 42.33 H new ATOM 0 HG22 ILE A 18 8.113 6.972 -7.511 1.00 42.33 H new ATOM 0 HG23 ILE A 18 8.620 6.208 -9.036 1.00 42.33 H new ATOM 0 HD11 ILE A 18 11.031 3.014 -8.238 1.00 54.52 H new ATOM 0 HD12 ILE A 18 10.301 3.638 -6.740 1.00 54.52 H new ATOM 0 HD13 ILE A 18 9.400 3.724 -8.271 1.00 54.52 H new ATOM 312 N SER A 19 12.886 7.273 -9.048 1.00 54.10 N ATOM 313 CA SER A 19 14.341 7.196 -9.096 1.00 50.33 C ATOM 314 C SER A 19 14.966 8.567 -8.855 1.00 14.20 C ATOM 315 O SER A 19 16.157 8.676 -8.568 1.00 22.42 O ATOM 316 CB SER A 19 14.799 6.645 -10.448 1.00 41.30 C ATOM 317 OG SER A 19 14.634 7.609 -11.474 1.00 23.01 O ATOM 0 H SER A 19 12.423 7.046 -9.928 1.00 54.10 H new ATOM 0 HA SER A 19 14.671 6.522 -8.306 1.00 50.33 H new ATOM 0 HB2 SER A 19 15.846 6.349 -10.388 1.00 41.30 H new ATOM 0 HB3 SER A 19 14.228 5.749 -10.691 1.00 41.30 H new ATOM 0 HG SER A 19 13.752 8.027 -11.391 1.00 23.01 H new ATOM 323 N GLU A 20 14.151 9.611 -8.974 1.00 61.01 N ATOM 324 CA GLU A 20 14.624 10.975 -8.770 1.00 12.22 C ATOM 325 C GLU A 20 14.631 11.332 -7.286 1.00 50.11 C ATOM 326 O GLU A 20 15.610 11.870 -6.771 1.00 11.14 O ATOM 327 CB GLU A 20 13.745 11.964 -9.539 1.00 60.32 C ATOM 328 CG GLU A 20 14.534 13.028 -10.283 1.00 11.31 C ATOM 329 CD GLU A 20 13.697 14.248 -10.617 1.00 31.13 C ATOM 330 OE1 GLU A 20 12.481 14.229 -10.335 1.00 74.31 O ATOM 331 OE2 GLU A 20 14.259 15.222 -11.160 1.00 23.03 O ATOM 0 H GLU A 20 13.161 9.538 -9.210 1.00 61.01 H new ATOM 0 HA GLU A 20 15.645 11.038 -9.147 1.00 12.22 H new ATOM 0 HB2 GLU A 20 13.131 11.413 -10.252 1.00 60.32 H new ATOM 0 HB3 GLU A 20 13.064 12.450 -8.841 1.00 60.32 H new ATOM 0 HG2 GLU A 20 15.387 13.332 -9.677 1.00 11.31 H new ATOM 0 HG3 GLU A 20 14.932 12.602 -11.204 1.00 11.31 H new ATOM 338 N GLY A 21 13.530 11.029 -6.605 1.00 21.50 N ATOM 339 CA GLY A 21 13.429 11.325 -5.188 1.00 23.31 C ATOM 340 C GLY A 21 14.150 10.304 -4.330 1.00 12.05 C ATOM 341 O GLY A 21 14.728 10.648 -3.298 1.00 43.24 O ATOM 0 H GLY A 21 12.706 10.584 -7.009 1.00 21.50 H new ATOM 0 HA2 GLY A 21 13.844 12.314 -4.996 1.00 23.31 H new ATOM 0 HA3 GLY A 21 12.378 11.359 -4.901 1.00 23.31 H new ATOM 345 N ILE A 22 14.114 9.045 -4.754 1.00 11.50 N ATOM 346 CA ILE A 22 14.768 7.972 -4.016 1.00 41.02 C ATOM 347 C ILE A 22 16.284 8.044 -4.170 1.00 34.24 C ATOM 348 O ILE A 22 17.027 7.523 -3.339 1.00 1.23 O ATOM 349 CB ILE A 22 14.281 6.588 -4.485 1.00 51.31 C ATOM 350 CG1 ILE A 22 12.772 6.454 -4.268 1.00 43.21 C ATOM 351 CG2 ILE A 22 15.028 5.486 -3.749 1.00 14.35 C ATOM 352 CD1 ILE A 22 12.191 5.179 -4.838 1.00 12.31 C ATOM 0 H ILE A 22 13.639 8.743 -5.605 1.00 11.50 H new ATOM 0 HA ILE A 22 14.505 8.104 -2.967 1.00 41.02 H new ATOM 0 HB ILE A 22 14.486 6.489 -5.551 1.00 51.31 H new ATOM 0 HG12 ILE A 22 12.562 6.494 -3.199 1.00 43.21 H new ATOM 0 HG13 ILE A 22 12.270 7.308 -4.723 1.00 43.21 H new ATOM 0 HG21 ILE A 22 14.673 4.514 -4.091 1.00 14.35 H new ATOM 0 HG22 ILE A 22 16.096 5.573 -3.950 1.00 14.35 H new ATOM 0 HG23 ILE A 22 14.852 5.580 -2.677 1.00 14.35 H new ATOM 0 HD11 ILE A 22 11.118 5.151 -4.648 1.00 12.31 H new ATOM 0 HD12 ILE A 22 12.370 5.146 -5.913 1.00 12.31 H new ATOM 0 HD13 ILE A 22 12.666 4.319 -4.365 1.00 12.31 H new ATOM 364 N ALA A 23 16.735 8.694 -5.237 1.00 54.13 N ATOM 365 CA ALA A 23 18.162 8.838 -5.498 1.00 35.31 C ATOM 366 C ALA A 23 18.805 9.805 -4.510 1.00 64.31 C ATOM 367 O ALA A 23 19.946 9.609 -4.090 1.00 43.32 O ATOM 368 CB ALA A 23 18.392 9.308 -6.926 1.00 44.04 C ATOM 0 H ALA A 23 16.133 9.130 -5.935 1.00 54.13 H new ATOM 0 HA ALA A 23 18.631 7.863 -5.369 1.00 35.31 H new ATOM 0 HB1 ALA A 23 19.462 9.411 -7.107 1.00 44.04 H new ATOM 0 HB2 ALA A 23 17.975 8.579 -7.621 1.00 44.04 H new ATOM 0 HB3 ALA A 23 17.904 10.271 -7.075 1.00 44.04 H new ATOM 374 N ILE A 24 18.068 10.847 -4.144 1.00 13.33 N ATOM 375 CA ILE A 24 18.568 11.844 -3.205 1.00 35.01 C ATOM 376 C ILE A 24 18.237 11.459 -1.767 1.00 12.21 C ATOM 377 O ILE A 24 18.974 11.791 -0.839 1.00 43.45 O ATOM 378 CB ILE A 24 17.982 13.238 -3.499 1.00 23.20 C ATOM 379 CG1 ILE A 24 16.459 13.214 -3.362 1.00 15.50 C ATOM 380 CG2 ILE A 24 18.387 13.699 -4.891 1.00 4.41 C ATOM 381 CD1 ILE A 24 15.809 14.559 -3.606 1.00 62.30 C ATOM 0 H ILE A 24 17.122 11.024 -4.483 1.00 13.33 H new ATOM 0 HA ILE A 24 19.650 11.880 -3.329 1.00 35.01 H new ATOM 0 HB ILE A 24 18.382 13.945 -2.772 1.00 23.20 H new ATOM 0 HG12 ILE A 24 16.050 12.489 -4.066 1.00 15.50 H new ATOM 0 HG13 ILE A 24 16.198 12.869 -2.362 1.00 15.50 H new ATOM 0 HG21 ILE A 24 17.966 14.685 -5.085 1.00 4.41 H new ATOM 0 HG22 ILE A 24 19.474 13.750 -4.956 1.00 4.41 H new ATOM 0 HG23 ILE A 24 18.012 12.993 -5.632 1.00 4.41 H new ATOM 0 HD11 ILE A 24 14.729 14.467 -3.492 1.00 62.30 H new ATOM 0 HD12 ILE A 24 16.190 15.283 -2.886 1.00 62.30 H new ATOM 0 HD13 ILE A 24 16.040 14.897 -4.616 1.00 62.30 H new ATOM 393 N ALA A 25 17.124 10.755 -1.590 1.00 13.14 N ATOM 394 CA ALA A 25 16.697 10.321 -0.265 1.00 40.20 C ATOM 395 C ALA A 25 17.707 9.357 0.349 1.00 52.34 C ATOM 396 O ALA A 25 17.955 9.388 1.554 1.00 13.24 O ATOM 397 CB ALA A 25 15.323 9.672 -0.339 1.00 52.35 C ATOM 0 H ALA A 25 16.502 10.473 -2.347 1.00 13.14 H new ATOM 0 HA ALA A 25 16.637 11.200 0.376 1.00 40.20 H new ATOM 0 HB1 ALA A 25 15.017 9.353 0.657 1.00 52.35 H new ATOM 0 HB2 ALA A 25 14.601 10.391 -0.727 1.00 52.35 H new ATOM 0 HB3 ALA A 25 15.365 8.806 -1.000 1.00 52.35 H new ATOM 403 N ILE A 26 18.286 8.502 -0.488 1.00 15.52 N ATOM 404 CA ILE A 26 19.269 7.530 -0.027 1.00 15.04 C ATOM 405 C ILE A 26 20.681 8.100 -0.097 1.00 50.33 C ATOM 406 O ILE A 26 21.552 7.724 0.686 1.00 21.02 O ATOM 407 CB ILE A 26 19.209 6.233 -0.855 1.00 34.14 C ATOM 408 CG1 ILE A 26 17.813 5.611 -0.768 1.00 65.30 C ATOM 409 CG2 ILE A 26 20.264 5.248 -0.374 1.00 3.50 C ATOM 410 CD1 ILE A 26 17.505 4.658 -1.902 1.00 3.01 C ATOM 0 H ILE A 26 18.091 8.463 -1.488 1.00 15.52 H new ATOM 0 HA ILE A 26 19.024 7.301 1.010 1.00 15.04 H new ATOM 0 HB ILE A 26 19.415 6.475 -1.898 1.00 34.14 H new ATOM 0 HG12 ILE A 26 17.719 5.079 0.179 1.00 65.30 H new ATOM 0 HG13 ILE A 26 17.069 6.407 -0.761 1.00 65.30 H new ATOM 0 HG21 ILE A 26 20.209 4.336 -0.969 1.00 3.50 H new ATOM 0 HG22 ILE A 26 21.253 5.693 -0.482 1.00 3.50 H new ATOM 0 HG23 ILE A 26 20.087 5.008 0.674 1.00 3.50 H new ATOM 0 HD11 ILE A 26 16.500 4.255 -1.776 1.00 3.01 H new ATOM 0 HD12 ILE A 26 17.566 5.190 -2.851 1.00 3.01 H new ATOM 0 HD13 ILE A 26 18.227 3.841 -1.897 1.00 3.01 H new ATOM 422 N GLN A 27 20.899 9.011 -1.040 1.00 50.23 N ATOM 423 CA GLN A 27 22.206 9.634 -1.212 1.00 51.42 C ATOM 424 C GLN A 27 22.672 10.289 0.084 1.00 32.43 C ATOM 425 O GLN A 27 23.870 10.439 0.320 1.00 52.32 O ATOM 426 CB GLN A 27 22.155 10.675 -2.333 1.00 20.44 C ATOM 427 CG GLN A 27 23.408 11.531 -2.425 1.00 74.01 C ATOM 428 CD GLN A 27 23.849 11.767 -3.856 1.00 52.11 C ATOM 429 OE1 GLN A 27 24.072 10.822 -4.613 1.00 73.11 O ATOM 430 NE2 GLN A 27 23.977 13.033 -4.235 1.00 42.30 N ATOM 0 H GLN A 27 20.188 9.334 -1.696 1.00 50.23 H new ATOM 0 HA GLN A 27 22.919 8.855 -1.481 1.00 51.42 H new ATOM 0 HB2 GLN A 27 22.002 10.165 -3.284 1.00 20.44 H new ATOM 0 HB3 GLN A 27 21.293 11.323 -2.177 1.00 20.44 H new ATOM 0 HG2 GLN A 27 23.224 12.491 -1.942 1.00 74.01 H new ATOM 0 HG3 GLN A 27 24.215 11.047 -1.875 1.00 74.01 H new ATOM 0 HE21 GLN A 27 23.782 13.785 -3.574 1.00 42.30 H new ATOM 0 HE22 GLN A 27 24.271 13.253 -5.187 1.00 42.30 H new