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 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0109 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 5.066 4.448 -12.562 1.00 35.33 N ATOM 226 CA LYS A 15 6.333 3.987 -12.008 1.00 45.42 C ATOM 227 C LYS A 15 7.463 4.951 -12.360 1.00 75.10 C ATOM 228 O LYS A 15 8.518 4.945 -11.726 1.00 50.11 O ATOM 229 CB LYS A 15 6.663 2.587 -12.530 1.00 32.13 C ATOM 230 CG LYS A 15 7.299 2.585 -13.909 1.00 55.41 C ATOM 231 CD LYS A 15 6.255 2.734 -15.004 1.00 5.20 C ATOM 232 CE LYS A 15 6.410 4.053 -15.745 1.00 53.41 C ATOM 233 NZ LYS A 15 6.242 3.887 -17.215 1.00 72.44 N ATOM 0 HA LYS A 15 6.234 3.950 -10.923 1.00 45.42 H new ATOM 0 HB2 LYS A 15 7.337 2.096 -11.828 1.00 32.13 H new ATOM 0 HB3 LYS A 15 5.748 1.995 -12.560 1.00 32.13 H new ATOM 0 HG2 LYS A 15 8.020 3.399 -13.979 1.00 55.41 H new ATOM 0 HG3 LYS A 15 7.851 1.657 -14.055 1.00 55.41 H new ATOM 0 HD2 LYS A 15 6.344 1.907 -15.708 1.00 5.20 H new ATOM 0 HD3 LYS A 15 5.258 2.675 -14.568 1.00 5.20 H new ATOM 0 HE2 LYS A 15 5.674 4.767 -15.374 1.00 53.41 H new ATOM 0 HE3 LYS A 15 7.394 4.473 -15.537 1.00 53.41 H new ATOM 0 HZ1 LYS A 15 6.355 4.809 -17.684 1.00 72.44 H new ATOM 0 HZ2 LYS A 15 6.960 3.226 -17.574 1.00 72.44 H new ATOM 0 HZ3 LYS A 15 5.294 3.511 -17.416 1.00 72.44 H new ATOM 247 N LYS A 16 7.233 5.779 -13.374 1.00 23.24 N ATOM 248 CA LYS A 16 8.229 6.751 -13.809 1.00 24.43 C ATOM 249 C LYS A 16 8.190 7.999 -12.933 1.00 40.24 C ATOM 250 O LYS A 16 9.215 8.644 -12.709 1.00 34.21 O ATOM 251 CB LYS A 16 7.994 7.133 -15.272 1.00 20.13 C ATOM 252 CG LYS A 16 9.230 6.993 -16.143 1.00 40.14 C ATOM 253 CD LYS A 16 9.671 5.543 -16.257 1.00 40.53 C ATOM 254 CE LYS A 16 11.186 5.425 -16.323 1.00 0.31 C ATOM 255 NZ LYS A 16 11.645 4.907 -17.641 1.00 63.32 N ATOM 0 H LYS A 16 6.365 5.796 -13.910 1.00 23.24 H new ATOM 0 HA LYS A 16 9.213 6.293 -13.714 1.00 24.43 H new ATOM 0 HB2 LYS A 16 7.200 6.507 -15.679 1.00 20.13 H new ATOM 0 HB3 LYS A 16 7.642 8.164 -15.318 1.00 20.13 H new ATOM 0 HG2 LYS A 16 9.023 7.390 -17.137 1.00 40.14 H new ATOM 0 HG3 LYS A 16 10.041 7.589 -15.724 1.00 40.14 H new ATOM 0 HD2 LYS A 16 9.298 4.980 -15.402 1.00 40.53 H new ATOM 0 HD3 LYS A 16 9.231 5.097 -17.149 1.00 40.53 H new ATOM 0 HE2 LYS A 16 11.635 6.401 -16.140 1.00 0.31 H new ATOM 0 HE3 LYS A 16 11.533 4.762 -15.531 1.00 0.31 H new ATOM 0 HZ1 LYS A 16 12.683 4.841 -17.646 1.00 63.32 H new ATOM 0 HZ2 LYS A 16 11.238 3.964 -17.804 1.00 63.32 H new ATOM 0 HZ3 LYS A 16 11.336 5.553 -18.395 1.00 63.32 H new ATOM 269 N ARG A 17 7.002 8.334 -12.441 1.00 31.32 N ATOM 270 CA ARG A 17 6.830 9.505 -11.590 1.00 31.12 C ATOM 271 C ARG A 17 7.425 9.263 -10.206 1.00 4.52 C ATOM 272 O ARG A 17 7.930 10.187 -9.567 1.00 5.10 O ATOM 273 CB ARG A 17 5.347 9.857 -11.464 1.00 54.12 C ATOM 274 CG ARG A 17 4.589 8.966 -10.494 1.00 20.23 C ATOM 275 CD ARG A 17 3.121 8.849 -10.874 1.00 43.11 C ATOM 276 NE ARG A 17 2.253 9.538 -9.923 1.00 30.31 N ATOM 277 CZ ARG A 17 2.016 10.844 -9.957 1.00 54.21 C ATOM 278 NH1 ARG A 17 2.578 11.599 -10.890 1.00 43.44 N ATOM 279 NH2 ARG A 17 1.213 11.398 -9.057 1.00 23.22 N ATOM 0 H ARG A 17 6.144 7.811 -12.617 1.00 31.32 H new ATOM 0 HA ARG A 17 7.357 10.340 -12.053 1.00 31.12 H new ATOM 0 HB2 ARG A 17 5.255 10.894 -11.140 1.00 54.12 H new ATOM 0 HB3 ARG A 17 4.881 9.788 -12.447 1.00 54.12 H new ATOM 0 HG2 ARG A 17 5.042 7.975 -10.479 1.00 20.23 H new ATOM 0 HG3 ARG A 17 4.674 9.370 -9.485 1.00 20.23 H new ATOM 0 HD2 ARG A 17 2.970 9.265 -11.870 1.00 43.11 H new ATOM 0 HD3 ARG A 17 2.842 7.796 -10.923 1.00 43.11 H new ATOM 0 HE ARG A 17 1.804 8.986 -9.192 1.00 30.31 H new ATOM 0 HH11 ARG A 17 3.194 11.177 -11.585 1.00 43.44 H new ATOM 0 HH12 ARG A 17 2.394 12.602 -10.914 1.00 43.44 H new ATOM 0 HH21 ARG A 17 0.777 10.820 -8.338 1.00 23.22 H new ATOM 0 HH22 ARG A 17 1.032 12.401 -9.084 1.00 23.22 H new ATOM 293 N ILE A 18 7.362 8.017 -9.749 1.00 54.32 N ATOM 294 CA ILE A 18 7.895 7.655 -8.442 1.00 12.01 C ATOM 295 C ILE A 18 9.399 7.416 -8.509 1.00 4.43 C ATOM 296 O ILE A 18 10.111 7.594 -7.520 1.00 31.41 O ATOM 297 CB ILE A 18 7.210 6.393 -7.885 1.00 25.30 C ATOM 298 CG1 ILE A 18 7.607 5.166 -8.709 1.00 31.34 C ATOM 299 CG2 ILE A 18 5.699 6.568 -7.880 1.00 2.14 C ATOM 300 CD1 ILE A 18 6.964 3.883 -8.230 1.00 31.04 C ATOM 0 H ILE A 18 6.947 7.241 -10.265 1.00 54.32 H new ATOM 0 HA ILE A 18 7.692 8.493 -7.775 1.00 12.01 H new ATOM 0 HB ILE A 18 7.541 6.241 -6.858 1.00 25.30 H new ATOM 0 HG12 ILE A 18 7.333 5.334 -9.751 1.00 31.34 H new ATOM 0 HG13 ILE A 18 8.691 5.053 -8.679 1.00 31.34 H new ATOM 0 HG21 ILE A 18 5.230 5.668 -7.484 1.00 2.14 H new ATOM 0 HG22 ILE A 18 5.434 7.421 -7.255 1.00 2.14 H new ATOM 0 HG23 ILE A 18 5.349 6.741 -8.898 1.00 2.14 H new ATOM 0 HD11 ILE A 18 7.290 3.055 -8.860 1.00 31.04 H new ATOM 0 HD12 ILE A 18 7.258 3.692 -7.198 1.00 31.04 H new ATOM 0 HD13 ILE A 18 5.879 3.976 -8.287 1.00 31.04 H new ATOM 312 N SER A 19 9.878 7.015 -9.682 1.00 51.00 N ATOM 313 CA SER A 19 11.298 6.750 -9.878 1.00 44.21 C ATOM 314 C SER A 19 12.124 8.011 -9.641 1.00 51.21 C ATOM 315 O SER A 19 13.337 7.944 -9.446 1.00 32.53 O ATOM 316 CB SER A 19 11.550 6.221 -11.291 1.00 72.52 C ATOM 317 OG SER A 19 12.294 5.015 -11.259 1.00 44.31 O ATOM 0 H SER A 19 9.303 6.866 -10.511 1.00 51.00 H new ATOM 0 HA SER A 19 11.604 5.994 -9.155 1.00 44.21 H new ATOM 0 HB2 SER A 19 10.598 6.051 -11.794 1.00 72.52 H new ATOM 0 HB3 SER A 19 12.089 6.969 -11.872 1.00 72.52 H new ATOM 0 HG SER A 19 12.440 4.697 -12.174 1.00 44.31 H new ATOM 323 N GLU A 20 11.456 9.160 -9.660 1.00 40.53 N ATOM 324 CA GLU A 20 12.128 10.437 -9.448 1.00 52.24 C ATOM 325 C GLU A 20 12.390 10.674 -7.964 1.00 0.30 C ATOM 326 O GLU A 20 13.488 11.065 -7.571 1.00 43.31 O ATOM 327 CB GLU A 20 11.287 11.582 -10.018 1.00 63.23 C ATOM 328 CG GLU A 20 12.076 12.537 -10.898 1.00 63.22 C ATOM 329 CD GLU A 20 11.905 13.986 -10.486 1.00 50.02 C ATOM 330 OE1 GLU A 20 10.961 14.636 -10.983 1.00 33.44 O ATOM 331 OE2 GLU A 20 12.715 14.471 -9.668 1.00 75.34 O ATOM 0 H GLU A 20 10.451 9.233 -9.820 1.00 40.53 H new ATOM 0 HA GLU A 20 13.086 10.405 -9.968 1.00 52.24 H new ATOM 0 HB2 GLU A 20 10.464 11.164 -10.597 1.00 63.23 H new ATOM 0 HB3 GLU A 20 10.845 12.142 -9.194 1.00 63.23 H new ATOM 0 HG2 GLU A 20 13.133 12.274 -10.857 1.00 63.22 H new ATOM 0 HG3 GLU A 20 11.758 12.418 -11.934 1.00 63.22 H new ATOM 338 N GLY A 21 11.372 10.435 -7.143 1.00 75.13 N ATOM 339 CA GLY A 21 11.511 10.628 -5.712 1.00 0.22 C ATOM 340 C GLY A 21 12.191 9.456 -5.032 1.00 50.40 C ATOM 341 O GLY A 21 12.902 9.632 -4.042 1.00 43.03 O ATOM 0 H GLY A 21 10.453 10.111 -7.444 1.00 75.13 H new ATOM 0 HA2 GLY A 21 12.085 11.536 -5.525 1.00 0.22 H new ATOM 0 HA3 GLY A 21 10.525 10.778 -5.271 1.00 0.22 H new ATOM 345 N ILE A 22 11.971 8.258 -5.562 1.00 43.13 N ATOM 346 CA ILE A 22 12.568 7.053 -4.999 1.00 50.15 C ATOM 347 C ILE A 22 14.044 6.946 -5.369 1.00 14.43 C ATOM 348 O ILE A 22 14.813 6.259 -4.699 1.00 23.41 O ATOM 349 CB ILE A 22 11.837 5.786 -5.480 1.00 61.42 C ATOM 350 CG1 ILE A 22 10.369 5.823 -5.051 1.00 10.21 C ATOM 351 CG2 ILE A 22 12.522 4.541 -4.936 1.00 60.22 C ATOM 352 CD1 ILE A 22 10.176 5.760 -3.552 1.00 20.11 C ATOM 0 H ILE A 22 11.384 8.096 -6.380 1.00 43.13 H new ATOM 0 HA ILE A 22 12.472 7.129 -3.916 1.00 50.15 H new ATOM 0 HB ILE A 22 11.877 5.753 -6.569 1.00 61.42 H new ATOM 0 HG12 ILE A 22 9.911 6.737 -5.430 1.00 10.21 H new ATOM 0 HG13 ILE A 22 9.843 4.987 -5.512 1.00 10.21 H new ATOM 0 HG21 ILE A 22 11.994 3.653 -5.285 1.00 60.22 H new ATOM 0 HG22 ILE A 22 13.554 4.511 -5.287 1.00 60.22 H new ATOM 0 HG23 ILE A 22 12.510 4.566 -3.846 1.00 60.22 H new ATOM 0 HD11 ILE A 22 9.111 5.791 -3.321 1.00 20.11 H new ATOM 0 HD12 ILE A 22 10.604 4.834 -3.169 1.00 20.11 H new ATOM 0 HD13 ILE A 22 10.673 6.610 -3.085 1.00 20.11 H new ATOM 364 N ALA A 23 14.431 7.633 -6.438 1.00 45.42 N ATOM 365 CA ALA A 23 15.816 7.619 -6.895 1.00 13.24 C ATOM 366 C ALA A 23 16.715 8.403 -5.945 1.00 20.04 C ATOM 367 O ALA A 23 17.849 8.004 -5.678 1.00 42.22 O ATOM 368 CB ALA A 23 15.913 8.185 -8.304 1.00 12.14 C ATOM 0 H ALA A 23 13.806 8.206 -7.004 1.00 45.42 H new ATOM 0 HA ALA A 23 16.158 6.584 -6.907 1.00 13.24 H new ATOM 0 HB1 ALA A 23 16.952 8.168 -8.632 1.00 12.14 H new ATOM 0 HB2 ALA A 23 15.309 7.581 -8.981 1.00 12.14 H new ATOM 0 HB3 ALA A 23 15.547 9.212 -8.310 1.00 12.14 H new ATOM 374 N ILE A 24 16.202 9.519 -5.438 1.00 22.14 N ATOM 375 CA ILE A 24 16.960 10.358 -4.517 1.00 74.31 C ATOM 376 C ILE A 24 16.732 9.932 -3.071 1.00 35.32 C ATOM 377 O ILE A 24 17.595 10.119 -2.214 1.00 63.34 O ATOM 378 CB ILE A 24 16.582 11.843 -4.669 1.00 1.14 C ATOM 379 CG1 ILE A 24 15.148 12.079 -4.190 1.00 61.20 C ATOM 380 CG2 ILE A 24 16.743 12.286 -6.115 1.00 60.33 C ATOM 381 CD1 ILE A 24 15.064 12.655 -2.794 1.00 31.42 C ATOM 0 H ILE A 24 15.265 9.863 -5.649 1.00 22.14 H new ATOM 0 HA ILE A 24 18.013 10.232 -4.768 1.00 74.31 H new ATOM 0 HB ILE A 24 17.254 12.438 -4.051 1.00 1.14 H new ATOM 0 HG12 ILE A 24 14.649 12.755 -4.884 1.00 61.20 H new ATOM 0 HG13 ILE A 24 14.604 11.135 -4.218 1.00 61.20 H new ATOM 0 HG21 ILE A 24 16.472 13.338 -6.206 1.00 60.33 H new ATOM 0 HG22 ILE A 24 17.780 12.151 -6.424 1.00 60.33 H new ATOM 0 HG23 ILE A 24 16.093 11.688 -6.753 1.00 60.33 H new ATOM 0 HD11 ILE A 24 14.018 12.796 -2.521 1.00 31.42 H new ATOM 0 HD12 ILE A 24 15.534 11.970 -2.089 1.00 31.42 H new ATOM 0 HD13 ILE A 24 15.579 13.615 -2.765 1.00 31.42 H new ATOM 393 N ALA A 25 15.563 9.356 -2.806 1.00 40.44 N ATOM 394 CA ALA A 25 15.223 8.900 -1.465 1.00 35.13 C ATOM 395 C ALA A 25 16.094 7.720 -1.049 1.00 31.42 C ATOM 396 O ALA A 25 16.499 7.613 0.109 1.00 2.01 O ATOM 397 CB ALA A 25 13.750 8.523 -1.393 1.00 63.44 C ATOM 0 H ALA A 25 14.836 9.195 -3.503 1.00 40.44 H new ATOM 0 HA ALA A 25 15.411 9.719 -0.771 1.00 35.13 H new ATOM 0 HB1 ALA A 25 13.510 8.184 -0.385 1.00 63.44 H new ATOM 0 HB2 ALA A 25 13.140 9.392 -1.639 1.00 63.44 H new ATOM 0 HB3 ALA A 25 13.544 7.723 -2.104 1.00 63.44 H new ATOM 403 N ILE A 26 16.377 6.836 -1.999 1.00 65.34 N ATOM 404 CA ILE A 26 17.201 5.663 -1.731 1.00 1.43 C ATOM 405 C ILE A 26 18.682 5.978 -1.915 1.00 12.01 C ATOM 406 O ILE A 26 19.539 5.373 -1.272 1.00 11.24 O ATOM 407 CB ILE A 26 16.820 4.486 -2.647 1.00 61.31 C ATOM 408 CG1 ILE A 26 15.343 4.129 -2.469 1.00 11.43 C ATOM 409 CG2 ILE A 26 17.701 3.280 -2.354 1.00 14.11 C ATOM 410 CD1 ILE A 26 14.954 3.869 -1.030 1.00 54.04 C ATOM 0 H ILE A 26 16.048 6.909 -2.962 1.00 65.34 H new ATOM 0 HA ILE A 26 17.018 5.379 -0.695 1.00 1.43 H new ATOM 0 HB ILE A 26 16.979 4.785 -3.683 1.00 61.31 H new ATOM 0 HG12 ILE A 26 14.731 4.941 -2.861 1.00 11.43 H new ATOM 0 HG13 ILE A 26 15.117 3.244 -3.064 1.00 11.43 H new ATOM 0 HG21 ILE A 26 17.420 2.456 -3.010 1.00 14.11 H new ATOM 0 HG22 ILE A 26 18.745 3.541 -2.527 1.00 14.11 H new ATOM 0 HG23 ILE A 26 17.570 2.978 -1.315 1.00 14.11 H new ATOM 0 HD11 ILE A 26 13.894 3.622 -0.979 1.00 54.04 H new ATOM 0 HD12 ILE A 26 15.540 3.037 -0.639 1.00 54.04 H new ATOM 0 HD13 ILE A 26 15.148 4.761 -0.434 1.00 54.04 H new ATOM 422 N GLN A 27 18.974 6.929 -2.796 1.00 51.21 N ATOM 423 CA GLN A 27 20.352 7.325 -3.064 1.00 35.12 C ATOM 424 C GLN A 27 21.055 7.751 -1.779 1.00 52.04 C ATOM 425 O GLN A 27 22.279 7.681 -1.677 1.00 72.43 O ATOM 426 CB GLN A 27 20.388 8.466 -4.082 1.00 30.10 C ATOM 427 CG GLN A 27 21.778 9.042 -4.301 1.00 72.51 C ATOM 428 CD GLN A 27 21.883 9.840 -5.585 1.00 51.14 C ATOM 429 OE1 GLN A 27 22.074 11.056 -5.560 1.00 14.41 O ATOM 430 NE2 GLN A 27 21.759 9.159 -6.718 1.00 71.33 N ATOM 0 H GLN A 27 18.276 7.440 -3.336 1.00 51.21 H new ATOM 0 HA GLN A 27 20.878 6.464 -3.476 1.00 35.12 H new ATOM 0 HB2 GLN A 27 19.999 8.105 -5.034 1.00 30.10 H new ATOM 0 HB3 GLN A 27 19.723 9.262 -3.747 1.00 30.10 H new ATOM 0 HG2 GLN A 27 22.039 9.682 -3.458 1.00 72.51 H new ATOM 0 HG3 GLN A 27 22.505 8.230 -4.322 1.00 72.51 H new ATOM 0 HE21 GLN A 27 21.601 8.152 -6.693 1.00 71.33 H new ATOM 0 HE22 GLN A 27 21.821 9.643 -7.614 1.00 71.33 H new