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+ -155:sc= -0.778 (180deg=-1.98!) 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 K(o=0,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 4.318 6.017 -6.011 1.00 35.22 N ATOM 226 CA LYS A 15 5.669 5.923 -6.550 1.00 52.25 C ATOM 227 C LYS A 15 6.336 7.294 -6.588 1.00 10.43 C ATOM 228 O LYS A 15 7.561 7.399 -6.651 1.00 22.14 O ATOM 229 CB LYS A 15 5.638 5.321 -7.957 1.00 52.10 C ATOM 230 CG LYS A 15 5.159 6.291 -9.023 1.00 64.05 C ATOM 231 CD LYS A 15 6.321 7.029 -9.668 1.00 11.04 C ATOM 232 CE LYS A 15 6.132 8.537 -9.597 1.00 34.54 C ATOM 233 NZ LYS A 15 5.975 9.140 -10.949 1.00 1.21 N ATOM 0 HA LYS A 15 6.250 5.273 -5.895 1.00 52.25 H new ATOM 0 HB2 LYS A 15 6.638 4.974 -8.217 1.00 52.10 H new ATOM 0 HB3 LYS A 15 4.987 4.446 -7.955 1.00 52.10 H new ATOM 0 HG2 LYS A 15 4.603 5.748 -9.787 1.00 64.05 H new ATOM 0 HG3 LYS A 15 4.471 7.011 -8.579 1.00 64.05 H new ATOM 0 HD2 LYS A 15 7.250 6.754 -9.169 1.00 11.04 H new ATOM 0 HD3 LYS A 15 6.415 6.722 -10.710 1.00 11.04 H new ATOM 0 HE2 LYS A 15 5.253 8.765 -8.993 1.00 34.54 H new ATOM 0 HE3 LYS A 15 6.989 8.987 -9.096 1.00 34.54 H new ATOM 0 HZ1 LYS A 15 6.267 10.138 -10.920 1.00 1.21 H new ATOM 0 HZ2 LYS A 15 6.569 8.625 -11.630 1.00 1.21 H new ATOM 0 HZ3 LYS A 15 4.979 9.079 -11.243 1.00 1.21 H new ATOM 247 N LYS A 16 5.523 8.344 -6.547 1.00 53.30 N ATOM 248 CA LYS A 16 6.033 9.710 -6.573 1.00 63.22 C ATOM 249 C LYS A 16 6.550 10.124 -5.199 1.00 12.00 C ATOM 250 O LYS A 16 7.504 10.894 -5.090 1.00 40.35 O ATOM 251 CB LYS A 16 4.939 10.677 -7.031 1.00 61.32 C ATOM 252 CG LYS A 16 5.362 11.573 -8.182 1.00 4.32 C ATOM 253 CD LYS A 16 4.164 12.065 -8.975 1.00 53.44 C ATOM 254 CE LYS A 16 3.718 11.039 -10.006 1.00 1.21 C ATOM 255 NZ LYS A 16 2.334 11.302 -10.487 1.00 74.33 N ATOM 0 H LYS A 16 4.507 8.275 -6.496 1.00 53.30 H new ATOM 0 HA LYS A 16 6.862 9.748 -7.280 1.00 63.22 H new ATOM 0 HB2 LYS A 16 4.062 10.104 -7.331 1.00 61.32 H new ATOM 0 HB3 LYS A 16 4.640 11.300 -6.188 1.00 61.32 H new ATOM 0 HG2 LYS A 16 5.918 12.427 -7.794 1.00 4.32 H new ATOM 0 HG3 LYS A 16 6.036 11.026 -8.841 1.00 4.32 H new ATOM 0 HD2 LYS A 16 3.340 12.281 -8.295 1.00 53.44 H new ATOM 0 HD3 LYS A 16 4.417 12.999 -9.476 1.00 53.44 H new ATOM 0 HE2 LYS A 16 4.405 11.052 -10.852 1.00 1.21 H new ATOM 0 HE3 LYS A 16 3.768 10.041 -9.570 1.00 1.21 H new ATOM 0 HZ1 LYS A 16 2.067 10.581 -11.188 1.00 74.33 H new ATOM 0 HZ2 LYS A 16 1.674 11.265 -9.684 1.00 74.33 H new ATOM 0 HZ3 LYS A 16 2.292 12.244 -10.926 1.00 74.33 H new ATOM 269 N ARG A 17 5.914 9.607 -4.153 1.00 23.05 N ATOM 270 CA ARG A 17 6.310 9.923 -2.786 1.00 2.35 C ATOM 271 C ARG A 17 7.639 9.258 -2.437 1.00 15.34 C ATOM 272 O ARG A 17 8.435 9.804 -1.673 1.00 2.24 O ATOM 273 CB ARG A 17 5.229 9.474 -1.802 1.00 34.44 C ATOM 274 CG ARG A 17 5.191 7.970 -1.583 1.00 60.11 C ATOM 275 CD ARG A 17 3.778 7.483 -1.302 1.00 21.00 C ATOM 276 NE ARG A 17 3.531 7.316 0.128 1.00 61.03 N ATOM 277 CZ ARG A 17 2.361 6.943 0.633 1.00 75.45 C ATOM 278 NH1 ARG A 17 1.335 6.698 -0.172 1.00 44.30 N ATOM 279 NH2 ARG A 17 2.214 6.812 1.945 1.00 52.51 N ATOM 0 H ARG A 17 5.123 8.968 -4.226 1.00 23.05 H new ATOM 0 HA ARG A 17 6.433 11.003 -2.711 1.00 2.35 H new ATOM 0 HB2 ARG A 17 5.394 9.968 -0.844 1.00 34.44 H new ATOM 0 HB3 ARG A 17 4.257 9.804 -2.168 1.00 34.44 H new ATOM 0 HG2 ARG A 17 5.583 7.463 -2.465 1.00 60.11 H new ATOM 0 HG3 ARG A 17 5.841 7.706 -0.748 1.00 60.11 H new ATOM 0 HD2 ARG A 17 3.061 8.194 -1.713 1.00 21.00 H new ATOM 0 HD3 ARG A 17 3.614 6.534 -1.812 1.00 21.00 H new ATOM 0 HE ARG A 17 4.300 7.496 0.774 1.00 61.03 H new ATOM 0 HH11 ARG A 17 1.444 6.796 -1.181 1.00 44.30 H new ATOM 0 HH12 ARG A 17 0.437 6.412 0.219 1.00 44.30 H new ATOM 0 HH21 ARG A 17 3.000 6.998 2.567 1.00 52.51 H new ATOM 0 HH22 ARG A 17 1.315 6.525 2.331 1.00 52.51 H new ATOM 293 N ILE A 18 7.869 8.078 -3.001 1.00 23.44 N ATOM 294 CA ILE A 18 9.101 7.339 -2.749 1.00 53.24 C ATOM 295 C ILE A 18 10.232 7.836 -3.643 1.00 52.13 C ATOM 296 O ILE A 18 11.408 7.707 -3.304 1.00 32.45 O ATOM 297 CB ILE A 18 8.907 5.828 -2.977 1.00 45.31 C ATOM 298 CG1 ILE A 18 8.690 5.538 -4.464 1.00 2.14 C ATOM 299 CG2 ILE A 18 7.735 5.314 -2.155 1.00 3.33 C ATOM 300 CD1 ILE A 18 8.494 4.070 -4.770 1.00 64.14 C ATOM 0 H ILE A 18 7.220 7.613 -3.635 1.00 23.44 H new ATOM 0 HA ILE A 18 9.364 7.510 -1.705 1.00 53.24 H new ATOM 0 HB ILE A 18 9.808 5.308 -2.652 1.00 45.31 H new ATOM 0 HG12 ILE A 18 7.818 6.093 -4.811 1.00 2.14 H new ATOM 0 HG13 ILE A 18 9.547 5.907 -5.027 1.00 2.14 H new ATOM 0 HG21 ILE A 18 7.611 4.245 -2.327 1.00 3.33 H new ATOM 0 HG22 ILE A 18 7.927 5.491 -1.097 1.00 3.33 H new ATOM 0 HG23 ILE A 18 6.826 5.837 -2.451 1.00 3.33 H new ATOM 0 HD11 ILE A 18 8.346 3.938 -5.842 1.00 64.14 H new ATOM 0 HD12 ILE A 18 9.375 3.512 -4.454 1.00 64.14 H new ATOM 0 HD13 ILE A 18 7.619 3.700 -4.235 1.00 64.14 H new ATOM 312 N SER A 19 9.868 8.407 -4.787 1.00 75.10 N ATOM 313 CA SER A 19 10.852 8.922 -5.732 1.00 12.24 C ATOM 314 C SER A 19 11.636 10.079 -5.121 1.00 45.52 C ATOM 315 O SER A 19 12.683 10.473 -5.635 1.00 70.44 O ATOM 316 CB SER A 19 10.163 9.381 -7.019 1.00 24.43 C ATOM 317 OG SER A 19 10.133 10.795 -7.105 1.00 20.30 O ATOM 0 H SER A 19 8.899 8.525 -5.082 1.00 75.10 H new ATOM 0 HA SER A 19 11.549 8.118 -5.969 1.00 12.24 H new ATOM 0 HB2 SER A 19 10.688 8.972 -7.882 1.00 24.43 H new ATOM 0 HB3 SER A 19 9.146 8.990 -7.050 1.00 24.43 H new ATOM 0 HG SER A 19 9.689 11.063 -7.937 1.00 20.30 H new ATOM 323 N GLU A 20 11.122 10.620 -4.021 1.00 51.11 N ATOM 324 CA GLU A 20 11.774 11.733 -3.341 1.00 12.02 C ATOM 325 C GLU A 20 12.841 11.229 -2.373 1.00 41.34 C ATOM 326 O GLU A 20 13.960 11.741 -2.345 1.00 33.41 O ATOM 327 CB GLU A 20 10.742 12.574 -2.586 1.00 73.41 C ATOM 328 CG GLU A 20 10.927 14.071 -2.767 1.00 33.23 C ATOM 329 CD GLU A 20 10.218 14.879 -1.698 1.00 12.44 C ATOM 330 OE1 GLU A 20 8.969 14.882 -1.687 1.00 31.51 O ATOM 331 OE2 GLU A 20 10.911 15.510 -0.872 1.00 61.24 O ATOM 0 H GLU A 20 10.257 10.306 -3.582 1.00 51.11 H new ATOM 0 HA GLU A 20 12.256 12.354 -4.096 1.00 12.02 H new ATOM 0 HB2 GLU A 20 9.743 12.297 -2.923 1.00 73.41 H new ATOM 0 HB3 GLU A 20 10.798 12.335 -1.524 1.00 73.41 H new ATOM 0 HG2 GLU A 20 11.991 14.307 -2.750 1.00 33.23 H new ATOM 0 HG3 GLU A 20 10.552 14.364 -3.748 1.00 33.23 H new ATOM 338 N GLY A 21 12.486 10.222 -1.581 1.00 13.50 N ATOM 339 CA GLY A 21 13.423 9.666 -0.622 1.00 52.45 C ATOM 340 C GLY A 21 14.404 8.705 -1.262 1.00 62.52 C ATOM 341 O GLY A 21 15.569 8.643 -0.868 1.00 44.24 O ATOM 0 H GLY A 21 11.566 9.781 -1.586 1.00 13.50 H new ATOM 0 HA2 GLY A 21 13.973 10.477 -0.144 1.00 52.45 H new ATOM 0 HA3 GLY A 21 12.871 9.148 0.163 1.00 52.45 H new ATOM 345 N ILE A 22 13.933 7.951 -2.250 1.00 21.22 N ATOM 346 CA ILE A 22 14.778 6.987 -2.944 1.00 52.03 C ATOM 347 C ILE A 22 15.755 7.688 -3.882 1.00 30.20 C ATOM 348 O ILE A 22 16.789 7.130 -4.247 1.00 24.23 O ATOM 349 CB ILE A 22 13.937 5.983 -3.754 1.00 61.44 C ATOM 350 CG1 ILE A 22 12.985 5.220 -2.831 1.00 55.02 C ATOM 351 CG2 ILE A 22 14.843 5.017 -4.504 1.00 52.11 C ATOM 352 CD1 ILE A 22 12.012 4.328 -3.570 1.00 62.52 C ATOM 0 H ILE A 22 12.971 7.989 -2.588 1.00 21.22 H new ATOM 0 HA ILE A 22 15.336 6.447 -2.179 1.00 52.03 H new ATOM 0 HB ILE A 22 13.343 6.534 -4.483 1.00 61.44 H new ATOM 0 HG12 ILE A 22 13.570 4.612 -2.141 1.00 55.02 H new ATOM 0 HG13 ILE A 22 12.424 5.935 -2.229 1.00 55.02 H new ATOM 0 HG21 ILE A 22 14.234 4.314 -5.072 1.00 52.11 H new ATOM 0 HG22 ILE A 22 15.484 5.575 -5.186 1.00 52.11 H new ATOM 0 HG23 ILE A 22 15.460 4.470 -3.792 1.00 52.11 H new ATOM 0 HD11 ILE A 22 11.369 3.819 -2.853 1.00 62.52 H new ATOM 0 HD12 ILE A 22 11.401 4.933 -4.240 1.00 62.52 H new ATOM 0 HD13 ILE A 22 12.565 3.589 -4.150 1.00 62.52 H new ATOM 364 N ALA A 23 15.420 8.915 -4.267 1.00 61.23 N ATOM 365 CA ALA A 23 16.270 9.694 -5.159 1.00 72.14 C ATOM 366 C ALA A 23 17.530 10.167 -4.443 1.00 11.11 C ATOM 367 O ALA A 23 18.610 10.212 -5.032 1.00 43.11 O ATOM 368 CB ALA A 23 15.500 10.882 -5.717 1.00 60.25 C ATOM 0 H ALA A 23 14.566 9.391 -3.975 1.00 61.23 H new ATOM 0 HA ALA A 23 16.573 9.051 -5.985 1.00 72.14 H new ATOM 0 HB1 ALA A 23 16.147 11.455 -6.381 1.00 60.25 H new ATOM 0 HB2 ALA A 23 14.633 10.525 -6.273 1.00 60.25 H new ATOM 0 HB3 ALA A 23 15.168 11.518 -4.897 1.00 60.25 H new ATOM 374 N ILE A 24 17.384 10.519 -3.170 1.00 42.50 N ATOM 375 CA ILE A 24 18.511 10.989 -2.374 1.00 64.10 C ATOM 376 C ILE A 24 19.224 9.827 -1.691 1.00 63.45 C ATOM 377 O ILE A 24 20.424 9.891 -1.427 1.00 24.43 O ATOM 378 CB ILE A 24 18.062 12.001 -1.303 1.00 71.34 C ATOM 379 CG1 ILE A 24 17.022 11.368 -0.377 1.00 74.30 C ATOM 380 CG2 ILE A 24 17.502 13.253 -1.960 1.00 54.34 C ATOM 381 CD1 ILE A 24 16.597 12.270 0.761 1.00 62.42 C ATOM 0 H ILE A 24 16.497 10.488 -2.668 1.00 42.50 H new ATOM 0 HA ILE A 24 19.199 11.481 -3.062 1.00 64.10 H new ATOM 0 HB ILE A 24 18.928 12.284 -0.705 1.00 71.34 H new ATOM 0 HG12 ILE A 24 16.143 11.097 -0.962 1.00 74.30 H new ATOM 0 HG13 ILE A 24 17.428 10.444 0.035 1.00 74.30 H new ATOM 0 HG21 ILE A 24 17.189 13.959 -1.191 1.00 54.34 H new ATOM 0 HG22 ILE A 24 18.270 13.712 -2.582 1.00 54.34 H new ATOM 0 HG23 ILE A 24 16.645 12.987 -2.579 1.00 54.34 H new ATOM 0 HD11 ILE A 24 15.859 11.756 1.376 1.00 62.42 H new ATOM 0 HD12 ILE A 24 17.465 12.521 1.370 1.00 62.42 H new ATOM 0 HD13 ILE A 24 16.160 13.184 0.358 1.00 62.42 H new ATOM 393 N ALA A 25 18.477 8.764 -1.411 1.00 21.03 N ATOM 394 CA ALA A 25 19.038 7.585 -0.763 1.00 3.13 C ATOM 395 C ALA A 25 20.087 6.919 -1.647 1.00 51.32 C ATOM 396 O ALA A 25 21.070 6.367 -1.152 1.00 74.31 O ATOM 397 CB ALA A 25 17.934 6.598 -0.415 1.00 71.24 C ATOM 0 H ALA A 25 17.482 8.695 -1.623 1.00 21.03 H new ATOM 0 HA ALA A 25 19.527 7.905 0.157 1.00 3.13 H new ATOM 0 HB1 ALA A 25 18.368 5.723 0.068 1.00 71.24 H new ATOM 0 HB2 ALA A 25 17.223 7.071 0.262 1.00 71.24 H new ATOM 0 HB3 ALA A 25 17.419 6.292 -1.326 1.00 71.24 H new ATOM 403 N ILE A 26 19.871 6.975 -2.957 1.00 70.01 N ATOM 404 CA ILE A 26 20.798 6.377 -3.910 1.00 2.33 C ATOM 405 C ILE A 26 21.810 7.403 -4.409 1.00 61.13 C ATOM 406 O ILE A 26 22.915 7.049 -4.820 1.00 51.22 O ATOM 407 CB ILE A 26 20.055 5.776 -5.117 1.00 60.21 C ATOM 408 CG1 ILE A 26 18.983 4.791 -4.645 1.00 43.10 C ATOM 409 CG2 ILE A 26 21.037 5.089 -6.055 1.00 13.21 C ATOM 410 CD1 ILE A 26 19.511 3.725 -3.710 1.00 44.45 C ATOM 0 H ILE A 26 19.062 7.428 -3.383 1.00 70.01 H new ATOM 0 HA ILE A 26 21.322 5.579 -3.383 1.00 2.33 H new ATOM 0 HB ILE A 26 19.566 6.583 -5.662 1.00 60.21 H new ATOM 0 HG12 ILE A 26 18.190 5.344 -4.142 1.00 43.10 H new ATOM 0 HG13 ILE A 26 18.535 4.310 -5.515 1.00 43.10 H new ATOM 0 HG21 ILE A 26 20.497 4.669 -6.903 1.00 13.21 H new ATOM 0 HG22 ILE A 26 21.767 5.815 -6.413 1.00 13.21 H new ATOM 0 HG23 ILE A 26 21.552 4.290 -5.521 1.00 13.21 H new ATOM 0 HD11 ILE A 26 18.697 3.063 -3.416 1.00 44.45 H new ATOM 0 HD12 ILE A 26 20.284 3.147 -4.217 1.00 44.45 H new ATOM 0 HD13 ILE A 26 19.934 4.196 -2.823 1.00 44.45 H new ATOM 422 N GLN A 27 21.425 8.674 -4.369 1.00 11.30 N ATOM 423 CA GLN A 27 22.300 9.752 -4.817 1.00 34.42 C ATOM 424 C GLN A 27 23.627 9.722 -4.067 1.00 64.11 C ATOM 425 O GLN A 27 24.644 10.204 -4.565 1.00 70.53 O ATOM 426 CB GLN A 27 21.618 11.106 -4.618 1.00 1.54 C ATOM 427 CG GLN A 27 22.475 12.287 -5.044 1.00 43.24 C ATOM 428 CD GLN A 27 21.673 13.564 -5.202 1.00 23.04 C ATOM 429 OE1 GLN A 27 20.570 13.687 -4.669 1.00 53.14 O ATOM 430 NE2 GLN A 27 22.225 14.524 -5.935 1.00 61.52 N ATOM 0 H GLN A 27 20.514 8.983 -4.031 1.00 11.30 H new ATOM 0 HA GLN A 27 22.500 9.607 -5.879 1.00 34.42 H new ATOM 0 HB2 GLN A 27 20.686 11.121 -5.184 1.00 1.54 H new ATOM 0 HB3 GLN A 27 21.354 11.220 -3.567 1.00 1.54 H new ATOM 0 HG2 GLN A 27 23.261 12.445 -4.306 1.00 43.24 H new ATOM 0 HG3 GLN A 27 22.967 12.052 -5.988 1.00 43.24 H new ATOM 0 HE21 GLN A 27 23.142 14.379 -6.358 1.00 61.52 H new ATOM 0 HE22 GLN A 27 21.732 15.406 -6.075 1.00 61.52 H new