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 -46:sc= 1.15 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 9.905 5.102 -12.969 1.00 3.24 N ATOM 226 CA LYS A 15 10.864 4.620 -11.982 1.00 31.44 C ATOM 227 C LYS A 15 12.255 5.184 -12.252 1.00 53.45 C ATOM 228 O LYS A 15 13.089 5.267 -11.351 1.00 10.41 O ATOM 229 CB LYS A 15 10.912 3.090 -11.992 1.00 50.05 C ATOM 230 CG LYS A 15 11.751 2.516 -13.121 1.00 74.12 C ATOM 231 CD LYS A 15 10.968 2.457 -14.423 1.00 25.34 C ATOM 232 CE LYS A 15 11.611 3.318 -15.499 1.00 2.33 C ATOM 233 NZ LYS A 15 11.565 2.663 -16.835 1.00 55.02 N ATOM 0 HA LYS A 15 10.538 4.961 -11.000 1.00 31.44 H new ATOM 0 HB2 LYS A 15 11.311 2.741 -11.040 1.00 50.05 H new ATOM 0 HB3 LYS A 15 9.896 2.703 -12.072 1.00 50.05 H new ATOM 0 HG2 LYS A 15 12.643 3.127 -13.259 1.00 74.12 H new ATOM 0 HG3 LYS A 15 12.088 1.515 -12.852 1.00 74.12 H new ATOM 0 HD2 LYS A 15 10.910 1.425 -14.768 1.00 25.34 H new ATOM 0 HD3 LYS A 15 9.946 2.793 -14.250 1.00 25.34 H new ATOM 0 HE2 LYS A 15 11.100 4.279 -15.548 1.00 2.33 H new ATOM 0 HE3 LYS A 15 12.647 3.521 -15.230 1.00 2.33 H new ATOM 0 HZ1 LYS A 15 12.013 3.282 -17.541 1.00 55.02 H new ATOM 0 HZ2 LYS A 15 12.075 1.757 -16.795 1.00 55.02 H new ATOM 0 HZ3 LYS A 15 10.575 2.492 -17.104 1.00 55.02 H new ATOM 247 N LYS A 16 12.498 5.573 -13.500 1.00 12.04 N ATOM 248 CA LYS A 16 13.786 6.133 -13.890 1.00 24.04 C ATOM 249 C LYS A 16 13.866 7.614 -13.534 1.00 0.11 C ATOM 250 O LYS A 16 14.943 8.135 -13.242 1.00 73.11 O ATOM 251 CB LYS A 16 14.014 5.945 -15.391 1.00 52.33 C ATOM 252 CG LYS A 16 15.347 5.300 -15.729 1.00 34.34 C ATOM 253 CD LYS A 16 15.372 3.833 -15.333 1.00 74.22 C ATOM 254 CE LYS A 16 16.734 3.424 -14.796 1.00 23.45 C ATOM 255 NZ LYS A 16 17.456 2.526 -15.739 1.00 43.25 N ATOM 0 H LYS A 16 11.819 5.510 -14.258 1.00 12.04 H new ATOM 0 HA LYS A 16 14.565 5.603 -13.342 1.00 24.04 H new ATOM 0 HB2 LYS A 16 13.210 5.332 -15.798 1.00 52.33 H new ATOM 0 HB3 LYS A 16 13.955 6.916 -15.883 1.00 52.33 H new ATOM 0 HG2 LYS A 16 15.536 5.393 -16.798 1.00 34.34 H new ATOM 0 HG3 LYS A 16 16.149 5.830 -15.216 1.00 34.34 H new ATOM 0 HD2 LYS A 16 14.610 3.646 -14.576 1.00 74.22 H new ATOM 0 HD3 LYS A 16 15.120 3.218 -16.197 1.00 74.22 H new ATOM 0 HE2 LYS A 16 17.334 4.315 -14.612 1.00 23.45 H new ATOM 0 HE3 LYS A 16 16.610 2.920 -13.838 1.00 23.45 H new ATOM 0 HZ1 LYS A 16 18.380 2.270 -15.336 1.00 43.25 H new ATOM 0 HZ2 LYS A 16 16.896 1.664 -15.895 1.00 43.25 H new ATOM 0 HZ3 LYS A 16 17.597 3.016 -16.645 1.00 43.25 H new ATOM 269 N ARG A 17 12.720 8.286 -13.559 1.00 11.52 N ATOM 270 CA ARG A 17 12.661 9.708 -13.239 1.00 33.44 C ATOM 271 C ARG A 17 12.811 9.933 -11.737 1.00 14.21 C ATOM 272 O ARG A 17 13.358 10.947 -11.303 1.00 45.24 O ATOM 273 CB ARG A 17 11.341 10.307 -13.726 1.00 14.40 C ATOM 274 CG ARG A 17 10.143 9.918 -12.874 1.00 64.35 C ATOM 275 CD ARG A 17 8.844 10.031 -13.656 1.00 14.34 C ATOM 276 NE ARG A 17 8.410 11.419 -13.797 1.00 73.44 N ATOM 277 CZ ARG A 17 7.876 12.127 -12.808 1.00 64.41 C ATOM 278 NH1 ARG A 17 7.712 11.581 -11.611 1.00 65.51 N ATOM 279 NH2 ARG A 17 7.506 13.384 -13.015 1.00 62.10 N ATOM 0 H ARG A 17 11.820 7.869 -13.797 1.00 11.52 H new ATOM 0 HA ARG A 17 13.487 10.205 -13.748 1.00 33.44 H new ATOM 0 HB2 ARG A 17 11.428 11.393 -13.740 1.00 14.40 H new ATOM 0 HB3 ARG A 17 11.164 9.988 -14.753 1.00 14.40 H new ATOM 0 HG2 ARG A 17 10.266 8.896 -12.516 1.00 64.35 H new ATOM 0 HG3 ARG A 17 10.097 10.560 -11.994 1.00 64.35 H new ATOM 0 HD2 ARG A 17 8.976 9.590 -14.644 1.00 14.34 H new ATOM 0 HD3 ARG A 17 8.066 9.457 -13.152 1.00 14.34 H new ATOM 0 HE ARG A 17 8.523 11.869 -14.705 1.00 73.44 H new ATOM 0 HH11 ARG A 17 7.996 10.615 -11.448 1.00 65.51 H new ATOM 0 HH12 ARG A 17 7.302 12.127 -10.853 1.00 65.51 H new ATOM 0 HH21 ARG A 17 7.631 13.808 -13.934 1.00 62.10 H new ATOM 0 HH22 ARG A 17 7.096 13.927 -12.255 1.00 62.10 H new ATOM 293 N ILE A 18 12.320 8.982 -10.949 1.00 51.42 N ATOM 294 CA ILE A 18 12.400 9.077 -9.497 1.00 11.51 C ATOM 295 C ILE A 18 13.758 8.606 -8.989 1.00 43.11 C ATOM 296 O ILE A 18 14.220 9.034 -7.931 1.00 73.01 O ATOM 297 CB ILE A 18 11.294 8.249 -8.817 1.00 23.43 C ATOM 298 CG1 ILE A 18 11.543 6.754 -9.029 1.00 64.01 C ATOM 299 CG2 ILE A 18 9.928 8.645 -9.355 1.00 52.22 C ATOM 300 CD1 ILE A 18 10.492 5.870 -8.395 1.00 43.11 C ATOM 0 H ILE A 18 11.863 8.137 -11.292 1.00 51.42 H new ATOM 0 HA ILE A 18 12.264 10.128 -9.242 1.00 11.51 H new ATOM 0 HB ILE A 18 11.314 8.454 -7.747 1.00 23.43 H new ATOM 0 HG12 ILE A 18 11.582 6.549 -10.099 1.00 64.01 H new ATOM 0 HG13 ILE A 18 12.519 6.495 -8.619 1.00 64.01 H new ATOM 0 HG21 ILE A 18 9.157 8.051 -8.864 1.00 52.22 H new ATOM 0 HG22 ILE A 18 9.752 9.702 -9.157 1.00 52.22 H new ATOM 0 HG23 ILE A 18 9.894 8.466 -10.430 1.00 52.22 H new ATOM 0 HD11 ILE A 18 10.733 4.824 -8.586 1.00 43.11 H new ATOM 0 HD12 ILE A 18 10.468 6.047 -7.320 1.00 43.11 H new ATOM 0 HD13 ILE A 18 9.516 6.101 -8.822 1.00 43.11 H new ATOM 312 N SER A 19 14.395 7.723 -9.752 1.00 1.04 N ATOM 313 CA SER A 19 15.701 7.191 -9.378 1.00 54.53 C ATOM 314 C SER A 19 16.752 8.297 -9.360 1.00 21.22 C ATOM 315 O SER A 19 17.845 8.119 -8.822 1.00 53.14 O ATOM 316 CB SER A 19 16.122 6.087 -10.350 1.00 1.32 C ATOM 317 OG SER A 19 16.443 6.622 -11.622 1.00 53.51 O ATOM 0 H SER A 19 14.028 7.361 -10.632 1.00 1.04 H new ATOM 0 HA SER A 19 15.623 6.772 -8.375 1.00 54.53 H new ATOM 0 HB2 SER A 19 16.984 5.554 -9.948 1.00 1.32 H new ATOM 0 HB3 SER A 19 15.316 5.360 -10.451 1.00 1.32 H new ATOM 0 HG SER A 19 15.750 7.260 -11.893 1.00 53.51 H new ATOM 323 N GLU A 20 16.413 9.438 -9.951 1.00 74.02 N ATOM 324 CA GLU A 20 17.327 10.572 -10.004 1.00 5.25 C ATOM 325 C GLU A 20 17.217 11.419 -8.739 1.00 25.23 C ATOM 326 O GLU A 20 18.224 11.785 -8.134 1.00 24.41 O ATOM 327 CB GLU A 20 17.037 11.434 -11.234 1.00 71.11 C ATOM 328 CG GLU A 20 18.286 11.871 -11.980 1.00 25.01 C ATOM 329 CD GLU A 20 18.042 13.070 -12.875 1.00 40.13 C ATOM 330 OE1 GLU A 20 17.103 13.015 -13.696 1.00 74.35 O ATOM 331 OE2 GLU A 20 18.790 14.063 -12.755 1.00 55.04 O ATOM 0 H GLU A 20 15.512 9.601 -10.400 1.00 74.02 H new ATOM 0 HA GLU A 20 18.343 10.183 -10.074 1.00 5.25 H new ATOM 0 HB2 GLU A 20 16.394 10.876 -11.915 1.00 71.11 H new ATOM 0 HB3 GLU A 20 16.481 12.319 -10.924 1.00 71.11 H new ATOM 0 HG2 GLU A 20 19.068 12.113 -11.261 1.00 25.01 H new ATOM 0 HG3 GLU A 20 18.653 11.041 -12.583 1.00 25.01 H new ATOM 338 N GLY A 21 15.985 11.727 -8.345 1.00 44.11 N ATOM 339 CA GLY A 21 15.765 12.529 -7.156 1.00 24.35 C ATOM 340 C GLY A 21 15.887 11.719 -5.880 1.00 72.30 C ATOM 341 O GLY A 21 16.368 12.219 -4.863 1.00 64.20 O ATOM 0 H GLY A 21 15.135 11.435 -8.828 1.00 44.11 H new ATOM 0 HA2 GLY A 21 16.486 13.346 -7.134 1.00 24.35 H new ATOM 0 HA3 GLY A 21 14.774 12.979 -7.204 1.00 24.35 H new ATOM 345 N ILE A 22 15.448 10.466 -5.933 1.00 31.33 N ATOM 346 CA ILE A 22 15.509 9.586 -4.772 1.00 64.23 C ATOM 347 C ILE A 22 16.939 9.126 -4.507 1.00 33.44 C ATOM 348 O ILE A 22 17.277 8.730 -3.392 1.00 31.25 O ATOM 349 CB ILE A 22 14.609 8.349 -4.955 1.00 5.40 C ATOM 350 CG1 ILE A 22 13.154 8.776 -5.158 1.00 43.33 C ATOM 351 CG2 ILE A 22 14.733 7.423 -3.755 1.00 35.24 C ATOM 352 CD1 ILE A 22 12.226 7.625 -5.476 1.00 53.34 C ATOM 0 H ILE A 22 15.046 10.037 -6.767 1.00 31.33 H new ATOM 0 HA ILE A 22 15.151 10.162 -3.919 1.00 64.23 H new ATOM 0 HB ILE A 22 14.936 7.807 -5.843 1.00 5.40 H new ATOM 0 HG12 ILE A 22 12.802 9.278 -4.257 1.00 43.33 H new ATOM 0 HG13 ILE A 22 13.107 9.504 -5.967 1.00 43.33 H new ATOM 0 HG21 ILE A 22 14.091 6.554 -3.899 1.00 35.24 H new ATOM 0 HG22 ILE A 22 15.768 7.097 -3.652 1.00 35.24 H new ATOM 0 HG23 ILE A 22 14.428 7.954 -2.853 1.00 35.24 H new ATOM 0 HD11 ILE A 22 11.211 8.001 -5.607 1.00 53.34 H new ATOM 0 HD12 ILE A 22 12.553 7.137 -6.394 1.00 53.34 H new ATOM 0 HD13 ILE A 22 12.243 6.906 -4.657 1.00 53.34 H new ATOM 364 N ALA A 23 17.774 9.182 -5.539 1.00 2.04 N ATOM 365 CA ALA A 23 19.168 8.775 -5.416 1.00 24.21 C ATOM 366 C ALA A 23 19.966 9.787 -4.601 1.00 44.22 C ATOM 367 O ALA A 23 20.855 9.417 -3.833 1.00 12.40 O ATOM 368 CB ALA A 23 19.789 8.596 -6.793 1.00 41.04 C ATOM 0 H ALA A 23 17.509 9.505 -6.470 1.00 2.04 H new ATOM 0 HA ALA A 23 19.197 7.821 -4.890 1.00 24.21 H new ATOM 0 HB1 ALA A 23 20.830 8.292 -6.686 1.00 41.04 H new ATOM 0 HB2 ALA A 23 19.242 7.830 -7.342 1.00 41.04 H new ATOM 0 HB3 ALA A 23 19.740 9.538 -7.339 1.00 41.04 H new ATOM 374 N ILE A 24 19.644 11.065 -4.775 1.00 25.43 N ATOM 375 CA ILE A 24 20.332 12.130 -4.055 1.00 33.52 C ATOM 376 C ILE A 24 19.652 12.419 -2.721 1.00 31.01 C ATOM 377 O ILE A 24 20.295 12.855 -1.767 1.00 11.33 O ATOM 378 CB ILE A 24 20.384 13.427 -4.884 1.00 30.44 C ATOM 379 CG1 ILE A 24 18.968 13.917 -5.194 1.00 61.40 C ATOM 380 CG2 ILE A 24 21.167 13.203 -6.169 1.00 35.41 C ATOM 381 CD1 ILE A 24 18.934 15.226 -5.951 1.00 63.44 C ATOM 0 H ILE A 24 18.912 11.388 -5.408 1.00 25.43 H new ATOM 0 HA ILE A 24 21.349 11.783 -3.874 1.00 33.52 H new ATOM 0 HB ILE A 24 20.893 14.194 -4.301 1.00 30.44 H new ATOM 0 HG12 ILE A 24 18.448 13.156 -5.776 1.00 61.40 H new ATOM 0 HG13 ILE A 24 18.419 14.033 -4.259 1.00 61.40 H new ATOM 0 HG21 ILE A 24 21.195 14.129 -6.744 1.00 35.41 H new ATOM 0 HG22 ILE A 24 22.184 12.896 -5.926 1.00 35.41 H new ATOM 0 HG23 ILE A 24 20.684 12.424 -6.759 1.00 35.41 H new ATOM 0 HD11 ILE A 24 17.899 15.512 -6.136 1.00 63.44 H new ATOM 0 HD12 ILE A 24 19.425 16.000 -5.361 1.00 63.44 H new ATOM 0 HD13 ILE A 24 19.454 15.110 -6.902 1.00 63.44 H new ATOM 393 N ALA A 25 18.348 12.171 -2.662 1.00 15.13 N ATOM 394 CA ALA A 25 17.581 12.401 -1.444 1.00 13.34 C ATOM 395 C ALA A 25 18.052 11.488 -0.317 1.00 64.02 C ATOM 396 O ALA A 25 18.043 11.874 0.852 1.00 33.52 O ATOM 397 CB ALA A 25 16.097 12.194 -1.707 1.00 54.22 C ATOM 0 H ALA A 25 17.800 11.811 -3.444 1.00 15.13 H new ATOM 0 HA ALA A 25 17.743 13.433 -1.133 1.00 13.34 H new ATOM 0 HB1 ALA A 25 15.537 12.369 -0.789 1.00 54.22 H new ATOM 0 HB2 ALA A 25 15.763 12.892 -2.475 1.00 54.22 H new ATOM 0 HB3 ALA A 25 15.927 11.172 -2.047 1.00 54.22 H new ATOM 403 N ILE A 26 18.464 10.277 -0.677 1.00 34.22 N ATOM 404 CA ILE A 26 18.939 9.309 0.304 1.00 1.44 C ATOM 405 C ILE A 26 20.455 9.381 0.457 1.00 73.42 C ATOM 406 O ILE A 26 20.999 9.032 1.504 1.00 45.22 O ATOM 407 CB ILE A 26 18.540 7.873 -0.082 1.00 63.02 C ATOM 408 CG1 ILE A 26 17.030 7.784 -0.311 1.00 20.33 C ATOM 409 CG2 ILE A 26 18.977 6.893 0.997 1.00 40.42 C ATOM 410 CD1 ILE A 26 16.212 8.310 0.847 1.00 15.33 C ATOM 0 H ILE A 26 18.478 9.943 -1.641 1.00 34.22 H new ATOM 0 HA ILE A 26 18.468 9.564 1.253 1.00 1.44 H new ATOM 0 HB ILE A 26 19.045 7.609 -1.011 1.00 63.02 H new ATOM 0 HG12 ILE A 26 16.773 8.344 -1.211 1.00 20.33 H new ATOM 0 HG13 ILE A 26 16.759 6.744 -0.494 1.00 20.33 H new ATOM 0 HG21 ILE A 26 18.688 5.882 0.709 1.00 40.42 H new ATOM 0 HG22 ILE A 26 20.060 6.941 1.115 1.00 40.42 H new ATOM 0 HG23 ILE A 26 18.497 7.153 1.941 1.00 40.42 H new ATOM 0 HD11 ILE A 26 15.151 8.216 0.615 1.00 15.33 H new ATOM 0 HD12 ILE A 26 16.440 7.735 1.744 1.00 15.33 H new ATOM 0 HD13 ILE A 26 16.455 9.359 1.017 1.00 15.33 H new ATOM 422 N GLN A 27 21.129 9.836 -0.594 1.00 51.02 N ATOM 423 CA GLN A 27 22.582 9.954 -0.576 1.00 41.13 C ATOM 424 C GLN A 27 23.044 10.820 0.591 1.00 15.13 C ATOM 425 O GLN A 27 24.170 10.687 1.069 1.00 55.43 O ATOM 426 CB GLN A 27 23.083 10.546 -1.895 1.00 21.12 C ATOM 427 CG GLN A 27 24.592 10.721 -1.948 1.00 42.45 C ATOM 428 CD GLN A 27 25.106 10.924 -3.360 1.00 64.42 C ATOM 429 OE1 GLN A 27 26.012 10.220 -3.810 1.00 55.52 O ATOM 430 NE2 GLN A 27 24.530 11.888 -4.068 1.00 3.32 N ATOM 0 H GLN A 27 20.692 10.129 -1.468 1.00 51.02 H new ATOM 0 HA GLN A 27 23.001 8.955 -0.451 1.00 41.13 H new ATOM 0 HB2 GLN A 27 22.771 9.900 -2.716 1.00 21.12 H new ATOM 0 HB3 GLN A 27 22.607 11.514 -2.053 1.00 21.12 H new ATOM 0 HG2 GLN A 27 24.877 11.576 -1.335 1.00 42.45 H new ATOM 0 HG3 GLN A 27 25.071 9.844 -1.513 1.00 42.45 H new ATOM 0 HE21 GLN A 27 23.783 12.447 -3.656 1.00 3.32 H new ATOM 0 HE22 GLN A 27 24.834 12.070 -5.024 1.00 3.32 H new