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+ -105:sc= -0.426 (180deg=-2.75!) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 8.401 1.527 -5.233 1.00 23.30 N ATOM 226 CA LYS A 15 9.265 2.628 -5.642 1.00 61.22 C ATOM 227 C LYS A 15 9.423 3.643 -4.515 1.00 51.52 C ATOM 228 O LYS A 15 10.320 4.486 -4.546 1.00 10.22 O ATOM 229 CB LYS A 15 8.696 3.314 -6.886 1.00 2.40 C ATOM 230 CG LYS A 15 7.306 3.892 -6.680 1.00 25.30 C ATOM 231 CD LYS A 15 7.358 5.386 -6.409 1.00 71.04 C ATOM 232 CE LYS A 15 6.980 5.705 -4.971 1.00 40.42 C ATOM 233 NZ LYS A 15 6.080 6.889 -4.884 1.00 31.52 N ATOM 0 HA LYS A 15 10.247 2.219 -5.878 1.00 61.22 H new ATOM 0 HB2 LYS A 15 9.371 4.114 -7.191 1.00 2.40 H new ATOM 0 HB3 LYS A 15 8.664 2.595 -7.704 1.00 2.40 H new ATOM 0 HG2 LYS A 15 6.698 3.703 -7.564 1.00 25.30 H new ATOM 0 HG3 LYS A 15 6.821 3.386 -5.845 1.00 25.30 H new ATOM 0 HD2 LYS A 15 8.361 5.759 -6.614 1.00 71.04 H new ATOM 0 HD3 LYS A 15 6.680 5.904 -7.088 1.00 71.04 H new ATOM 0 HE2 LYS A 15 6.488 4.841 -4.525 1.00 40.42 H new ATOM 0 HE3 LYS A 15 7.884 5.892 -4.391 1.00 40.42 H new ATOM 0 HZ1 LYS A 15 6.618 7.709 -4.539 1.00 31.52 H new ATOM 0 HZ2 LYS A 15 5.692 7.100 -5.826 1.00 31.52 H new ATOM 0 HZ3 LYS A 15 5.300 6.685 -4.227 1.00 31.52 H new ATOM 247 N LYS A 16 8.546 3.557 -3.520 1.00 44.33 N ATOM 248 CA LYS A 16 8.589 4.467 -2.381 1.00 64.43 C ATOM 249 C LYS A 16 9.616 4.002 -1.353 1.00 13.32 C ATOM 250 O LYS A 16 10.257 4.818 -0.690 1.00 72.01 O ATOM 251 CB LYS A 16 7.208 4.566 -1.730 1.00 2.41 C ATOM 252 CG LYS A 16 6.997 5.850 -0.945 1.00 23.51 C ATOM 253 CD LYS A 16 6.881 7.053 -1.865 1.00 3.43 C ATOM 254 CE LYS A 16 7.308 8.334 -1.163 1.00 72.14 C ATOM 255 NZ LYS A 16 6.213 9.343 -1.137 1.00 31.23 N ATOM 0 H LYS A 16 7.797 2.866 -3.479 1.00 44.33 H new ATOM 0 HA LYS A 16 8.884 5.452 -2.744 1.00 64.43 H new ATOM 0 HB2 LYS A 16 6.444 4.494 -2.504 1.00 2.41 H new ATOM 0 HB3 LYS A 16 7.068 3.715 -1.063 1.00 2.41 H new ATOM 0 HG2 LYS A 16 6.094 5.764 -0.341 1.00 23.51 H new ATOM 0 HG3 LYS A 16 7.828 5.997 -0.256 1.00 23.51 H new ATOM 0 HD2 LYS A 16 7.500 6.898 -2.749 1.00 3.43 H new ATOM 0 HD3 LYS A 16 5.852 7.151 -2.210 1.00 3.43 H new ATOM 0 HE2 LYS A 16 7.615 8.104 -0.143 1.00 72.14 H new ATOM 0 HE3 LYS A 16 8.177 8.754 -1.670 1.00 72.14 H new ATOM 0 HZ1 LYS A 16 6.543 10.201 -0.651 1.00 31.23 H new ATOM 0 HZ2 LYS A 16 5.937 9.581 -2.111 1.00 31.23 H new ATOM 0 HZ3 LYS A 16 5.393 8.952 -0.631 1.00 31.23 H new ATOM 269 N ARG A 17 9.767 2.688 -1.226 1.00 40.02 N ATOM 270 CA ARG A 17 10.716 2.116 -0.279 1.00 31.04 C ATOM 271 C ARG A 17 12.152 2.372 -0.726 1.00 2.12 C ATOM 272 O ARG A 17 13.058 2.493 0.100 1.00 35.30 O ATOM 273 CB ARG A 17 10.477 0.612 -0.130 1.00 42.30 C ATOM 274 CG ARG A 17 10.956 -0.201 -1.321 1.00 62.13 C ATOM 275 CD ARG A 17 10.016 -1.359 -1.619 1.00 43.25 C ATOM 276 NE ARG A 17 10.548 -2.632 -1.142 1.00 21.41 N ATOM 277 CZ ARG A 17 9.966 -3.804 -1.371 1.00 72.21 C ATOM 278 NH1 ARG A 17 8.839 -3.863 -2.068 1.00 22.43 N ATOM 279 NH2 ARG A 17 10.511 -4.920 -0.903 1.00 53.04 N ATOM 0 H ARG A 17 9.244 1.999 -1.767 1.00 40.02 H new ATOM 0 HA ARG A 17 10.563 2.599 0.686 1.00 31.04 H new ATOM 0 HB2 ARG A 17 10.984 0.259 0.768 1.00 42.30 H new ATOM 0 HB3 ARG A 17 9.411 0.435 0.016 1.00 42.30 H new ATOM 0 HG2 ARG A 17 11.030 0.444 -2.197 1.00 62.13 H new ATOM 0 HG3 ARG A 17 11.957 -0.585 -1.122 1.00 62.13 H new ATOM 0 HD2 ARG A 17 9.050 -1.171 -1.150 1.00 43.25 H new ATOM 0 HD3 ARG A 17 9.843 -1.418 -2.694 1.00 43.25 H new ATOM 0 HE ARG A 17 11.414 -2.621 -0.603 1.00 21.41 H new ATOM 0 HH11 ARG A 17 8.417 -3.007 -2.429 1.00 22.43 H new ATOM 0 HH12 ARG A 17 8.394 -4.764 -2.243 1.00 22.43 H new ATOM 0 HH21 ARG A 17 11.378 -4.878 -0.367 1.00 53.04 H new ATOM 0 HH22 ARG A 17 10.063 -5.819 -1.080 1.00 53.04 H new ATOM 293 N ILE A 18 12.353 2.453 -2.037 1.00 15.32 N ATOM 294 CA ILE A 18 13.678 2.695 -2.593 1.00 51.40 C ATOM 295 C ILE A 18 13.970 4.189 -2.687 1.00 2.10 C ATOM 296 O ILE A 18 15.126 4.610 -2.638 1.00 52.22 O ATOM 297 CB ILE A 18 13.825 2.066 -3.991 1.00 25.12 C ATOM 298 CG1 ILE A 18 13.073 2.899 -5.031 1.00 65.31 C ATOM 299 CG2 ILE A 18 13.316 0.633 -3.983 1.00 33.53 C ATOM 300 CD1 ILE A 18 13.111 2.305 -6.422 1.00 42.50 C ATOM 0 H ILE A 18 11.615 2.355 -2.734 1.00 15.32 H new ATOM 0 HA ILE A 18 14.394 2.229 -1.916 1.00 51.40 H new ATOM 0 HB ILE A 18 14.882 2.054 -4.258 1.00 25.12 H new ATOM 0 HG12 ILE A 18 12.034 3.005 -4.718 1.00 65.31 H new ATOM 0 HG13 ILE A 18 13.501 3.901 -5.061 1.00 65.31 H new ATOM 0 HG21 ILE A 18 13.427 0.202 -4.978 1.00 33.53 H new ATOM 0 HG22 ILE A 18 13.892 0.046 -3.267 1.00 33.53 H new ATOM 0 HG23 ILE A 18 12.264 0.622 -3.698 1.00 33.53 H new ATOM 0 HD11 ILE A 18 12.558 2.948 -7.107 1.00 42.50 H new ATOM 0 HD12 ILE A 18 14.146 2.224 -6.755 1.00 42.50 H new ATOM 0 HD13 ILE A 18 12.656 1.314 -6.407 1.00 42.50 H new ATOM 312 N SER A 19 12.915 4.986 -2.820 1.00 74.23 N ATOM 313 CA SER A 19 13.058 6.433 -2.923 1.00 14.41 C ATOM 314 C SER A 19 13.639 7.014 -1.638 1.00 3.33 C ATOM 315 O SER A 19 14.089 8.159 -1.610 1.00 41.31 O ATOM 316 CB SER A 19 11.704 7.081 -3.222 1.00 21.22 C ATOM 317 OG SER A 19 11.716 7.729 -4.482 1.00 1.53 O ATOM 0 H SER A 19 11.951 4.654 -2.859 1.00 74.23 H new ATOM 0 HA SER A 19 13.745 6.648 -3.742 1.00 14.41 H new ATOM 0 HB2 SER A 19 10.923 6.321 -3.208 1.00 21.22 H new ATOM 0 HB3 SER A 19 11.462 7.802 -2.441 1.00 21.22 H new ATOM 0 HG SER A 19 10.839 8.133 -4.650 1.00 1.53 H new ATOM 323 N GLU A 20 13.626 6.215 -0.575 1.00 50.24 N ATOM 324 CA GLU A 20 14.151 6.650 0.713 1.00 3.25 C ATOM 325 C GLU A 20 15.666 6.473 0.772 1.00 51.05 C ATOM 326 O GLU A 20 16.394 7.385 1.162 1.00 71.40 O ATOM 327 CB GLU A 20 13.491 5.866 1.849 1.00 22.33 C ATOM 328 CG GLU A 20 13.053 6.736 3.015 1.00 31.34 C ATOM 329 CD GLU A 20 12.847 5.942 4.291 1.00 63.43 C ATOM 330 OE1 GLU A 20 12.532 4.737 4.196 1.00 11.21 O ATOM 331 OE2 GLU A 20 13.002 6.526 5.384 1.00 64.51 O ATOM 0 H GLU A 20 13.258 5.264 -0.581 1.00 50.24 H new ATOM 0 HA GLU A 20 13.921 7.709 0.830 1.00 3.25 H new ATOM 0 HB2 GLU A 20 12.623 5.335 1.457 1.00 22.33 H new ATOM 0 HB3 GLU A 20 14.189 5.111 2.212 1.00 22.33 H new ATOM 0 HG2 GLU A 20 13.803 7.508 3.189 1.00 31.34 H new ATOM 0 HG3 GLU A 20 12.125 7.245 2.755 1.00 31.34 H new ATOM 338 N GLY A 21 16.133 5.291 0.380 1.00 2.31 N ATOM 339 CA GLY A 21 17.558 5.015 0.396 1.00 73.24 C ATOM 340 C GLY A 21 18.278 5.613 -0.797 1.00 15.34 C ATOM 341 O GLY A 21 19.427 6.039 -0.686 1.00 5.42 O ATOM 0 H GLY A 21 15.551 4.521 0.052 1.00 2.31 H new ATOM 0 HA2 GLY A 21 17.991 5.411 1.314 1.00 73.24 H new ATOM 0 HA3 GLY A 21 17.716 3.937 0.409 1.00 73.24 H new ATOM 345 N ILE A 22 17.601 5.644 -1.940 1.00 10.23 N ATOM 346 CA ILE A 22 18.184 6.194 -3.157 1.00 51.32 C ATOM 347 C ILE A 22 18.241 7.717 -3.100 1.00 51.10 C ATOM 348 O ILE A 22 19.034 8.345 -3.801 1.00 14.41 O ATOM 349 CB ILE A 22 17.388 5.768 -4.405 1.00 10.11 C ATOM 350 CG1 ILE A 22 17.365 4.243 -4.526 1.00 21.03 C ATOM 351 CG2 ILE A 22 17.987 6.395 -5.655 1.00 21.10 C ATOM 352 CD1 ILE A 22 16.414 3.735 -5.586 1.00 72.03 C ATOM 0 H ILE A 22 16.649 5.295 -2.048 1.00 10.23 H new ATOM 0 HA ILE A 22 19.197 5.797 -3.229 1.00 51.32 H new ATOM 0 HB ILE A 22 16.362 6.121 -4.301 1.00 10.11 H new ATOM 0 HG12 ILE A 22 18.371 3.889 -4.752 1.00 21.03 H new ATOM 0 HG13 ILE A 22 17.086 3.815 -3.563 1.00 21.03 H new ATOM 0 HG21 ILE A 22 17.414 6.084 -6.528 1.00 21.10 H new ATOM 0 HG22 ILE A 22 17.956 7.481 -5.568 1.00 21.10 H new ATOM 0 HG23 ILE A 22 19.021 6.069 -5.766 1.00 21.10 H new ATOM 0 HD11 ILE A 22 16.450 2.646 -5.616 1.00 72.03 H new ATOM 0 HD12 ILE A 22 15.400 4.058 -5.350 1.00 72.03 H new ATOM 0 HD13 ILE A 22 16.705 4.134 -6.558 1.00 72.03 H new ATOM 364 N ALA A 23 17.396 8.304 -2.259 1.00 12.20 N ATOM 365 CA ALA A 23 17.352 9.753 -2.107 1.00 5.21 C ATOM 366 C ALA A 23 18.584 10.265 -1.368 1.00 22.34 C ATOM 367 O ALA A 23 19.102 11.339 -1.674 1.00 51.02 O ATOM 368 CB ALA A 23 16.085 10.169 -1.376 1.00 12.54 C ATOM 0 H ALA A 23 16.732 7.798 -1.672 1.00 12.20 H new ATOM 0 HA ALA A 23 17.346 10.198 -3.102 1.00 5.21 H new ATOM 0 HB1 ALA A 23 16.066 11.254 -1.270 1.00 12.54 H new ATOM 0 HB2 ALA A 23 15.214 9.845 -1.945 1.00 12.54 H new ATOM 0 HB3 ALA A 23 16.066 9.707 -0.389 1.00 12.54 H new ATOM 374 N ILE A 24 19.048 9.490 -0.393 1.00 32.40 N ATOM 375 CA ILE A 24 20.219 9.865 0.389 1.00 10.03 C ATOM 376 C ILE A 24 21.501 9.353 -0.259 1.00 75.04 C ATOM 377 O ILE A 24 22.567 9.947 -0.105 1.00 11.34 O ATOM 378 CB ILE A 24 20.133 9.322 1.828 1.00 53.11 C ATOM 379 CG1 ILE A 24 19.981 7.800 1.814 1.00 73.35 C ATOM 380 CG2 ILE A 24 18.972 9.969 2.569 1.00 22.34 C ATOM 381 CD1 ILE A 24 20.028 7.175 3.190 1.00 33.32 C ATOM 0 H ILE A 24 18.630 8.598 -0.126 1.00 32.40 H new ATOM 0 HA ILE A 24 20.241 10.954 0.421 1.00 10.03 H new ATOM 0 HB ILE A 24 21.057 9.571 2.351 1.00 53.11 H new ATOM 0 HG12 ILE A 24 19.035 7.542 1.339 1.00 73.35 H new ATOM 0 HG13 ILE A 24 20.773 7.370 1.201 1.00 73.35 H new ATOM 0 HG21 ILE A 24 18.924 9.575 3.584 1.00 22.34 H new ATOM 0 HG22 ILE A 24 19.119 11.048 2.605 1.00 22.34 H new ATOM 0 HG23 ILE A 24 18.040 9.747 2.049 1.00 22.34 H new ATOM 0 HD11 ILE A 24 19.914 6.094 3.103 1.00 33.32 H new ATOM 0 HD12 ILE A 24 20.985 7.402 3.660 1.00 33.32 H new ATOM 0 HD13 ILE A 24 19.219 7.577 3.800 1.00 33.32 H new ATOM 393 N ALA A 25 21.388 8.247 -0.988 1.00 15.12 N ATOM 394 CA ALA A 25 22.536 7.657 -1.664 1.00 22.13 C ATOM 395 C ALA A 25 23.086 8.595 -2.733 1.00 11.23 C ATOM 396 O ALA A 25 24.294 8.643 -2.968 1.00 14.41 O ATOM 397 CB ALA A 25 22.156 6.318 -2.279 1.00 2.15 C ATOM 0 H ALA A 25 20.512 7.742 -1.125 1.00 15.12 H new ATOM 0 HA ALA A 25 23.319 7.495 -0.923 1.00 22.13 H new ATOM 0 HB1 ALA A 25 23.023 5.889 -2.781 1.00 2.15 H new ATOM 0 HB2 ALA A 25 21.818 5.640 -1.495 1.00 2.15 H new ATOM 0 HB3 ALA A 25 21.354 6.464 -3.002 1.00 2.15 H new ATOM 403 N ILE A 26 22.193 9.338 -3.377 1.00 55.13 N ATOM 404 CA ILE A 26 22.589 10.275 -4.421 1.00 63.00 C ATOM 405 C ILE A 26 22.810 11.672 -3.851 1.00 14.10 C ATOM 406 O ILE A 26 23.569 12.466 -4.405 1.00 65.21 O ATOM 407 CB ILE A 26 21.535 10.350 -5.541 1.00 15.13 C ATOM 408 CG1 ILE A 26 21.239 8.952 -6.087 1.00 72.13 C ATOM 409 CG2 ILE A 26 22.009 11.271 -6.655 1.00 25.21 C ATOM 410 CD1 ILE A 26 22.477 8.198 -6.521 1.00 13.24 C ATOM 0 H ILE A 26 21.190 9.309 -3.194 1.00 55.13 H new ATOM 0 HA ILE A 26 23.525 9.904 -4.839 1.00 63.00 H new ATOM 0 HB ILE A 26 20.614 10.760 -5.126 1.00 15.13 H new ATOM 0 HG12 ILE A 26 20.721 8.374 -5.322 1.00 72.13 H new ATOM 0 HG13 ILE A 26 20.560 9.038 -6.935 1.00 72.13 H new ATOM 0 HG21 ILE A 26 21.253 11.313 -7.439 1.00 25.21 H new ATOM 0 HG22 ILE A 26 22.173 12.272 -6.255 1.00 25.21 H new ATOM 0 HG23 ILE A 26 22.941 10.889 -7.071 1.00 25.21 H new ATOM 0 HD11 ILE A 26 22.192 7.216 -6.897 1.00 13.24 H new ATOM 0 HD12 ILE A 26 22.985 8.755 -7.309 1.00 13.24 H new ATOM 0 HD13 ILE A 26 23.148 8.080 -5.670 1.00 13.24 H new ATOM 422 N GLN A 27 22.141 11.964 -2.740 1.00 41.10 N ATOM 423 CA GLN A 27 22.265 13.266 -2.094 1.00 62.52 C ATOM 424 C GLN A 27 23.722 13.573 -1.765 1.00 2.11 C ATOM 425 O GLN A 27 24.112 14.735 -1.654 1.00 62.41 O ATOM 426 CB GLN A 27 21.422 13.308 -0.819 1.00 32.13 C ATOM 427 CG GLN A 27 21.515 14.629 -0.072 1.00 33.55 C ATOM 428 CD GLN A 27 20.155 15.230 0.221 1.00 15.34 C ATOM 429 OE1 GLN A 27 19.377 14.684 1.005 1.00 51.24 O ATOM 430 NE2 GLN A 27 19.860 16.362 -0.407 1.00 53.14 N ATOM 0 H GLN A 27 21.508 11.317 -2.269 1.00 41.10 H new ATOM 0 HA GLN A 27 21.900 14.024 -2.787 1.00 62.52 H new ATOM 0 HB2 GLN A 27 20.380 13.118 -1.076 1.00 32.13 H new ATOM 0 HB3 GLN A 27 21.739 12.502 -0.157 1.00 32.13 H new ATOM 0 HG2 GLN A 27 22.050 14.475 0.865 1.00 33.55 H new ATOM 0 HG3 GLN A 27 22.101 15.335 -0.661 1.00 33.55 H new ATOM 0 HE21 GLN A 27 20.534 16.780 -1.048 1.00 53.14 H new ATOM 0 HE22 GLN A 27 18.959 16.814 -0.248 1.00 53.14 H new