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 Set 1.1: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 19 SER OG : rot 160:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 8.002 6.071 -15.013 1.00 30.10 N ATOM 226 CA LYS A 15 8.701 5.366 -13.945 1.00 44.40 C ATOM 227 C LYS A 15 10.205 5.610 -14.026 1.00 11.41 C ATOM 228 O LYS A 15 10.925 5.447 -13.041 1.00 31.14 O ATOM 229 CB LYS A 15 8.413 3.866 -14.022 1.00 34.53 C ATOM 230 CG LYS A 15 9.251 3.137 -15.058 1.00 54.11 C ATOM 231 CD LYS A 15 10.526 2.578 -14.451 1.00 21.43 C ATOM 232 CE LYS A 15 11.752 2.985 -15.254 1.00 75.25 C ATOM 233 NZ LYS A 15 12.274 1.859 -16.078 1.00 11.31 N ATOM 0 HA LYS A 15 8.338 5.751 -12.992 1.00 44.40 H new ATOM 0 HB2 LYS A 15 8.591 3.420 -13.044 1.00 34.53 H new ATOM 0 HB3 LYS A 15 7.358 3.719 -14.252 1.00 34.53 H new ATOM 0 HG2 LYS A 15 8.668 2.325 -15.493 1.00 54.11 H new ATOM 0 HG3 LYS A 15 9.502 3.820 -15.870 1.00 54.11 H new ATOM 0 HD2 LYS A 15 10.628 2.933 -13.425 1.00 21.43 H new ATOM 0 HD3 LYS A 15 10.463 1.491 -14.407 1.00 21.43 H new ATOM 0 HE2 LYS A 15 11.499 3.823 -15.903 1.00 75.25 H new ATOM 0 HE3 LYS A 15 12.532 3.331 -14.576 1.00 75.25 H new ATOM 0 HZ1 LYS A 15 13.109 2.176 -16.610 1.00 11.31 H new ATOM 0 HZ2 LYS A 15 12.539 1.068 -15.457 1.00 11.31 H new ATOM 0 HZ3 LYS A 15 11.538 1.545 -16.743 1.00 11.31 H new ATOM 247 N LYS A 16 10.673 6.004 -15.205 1.00 62.24 N ATOM 248 CA LYS A 16 12.091 6.273 -15.415 1.00 53.41 C ATOM 249 C LYS A 16 12.447 7.689 -14.971 1.00 31.41 C ATOM 250 O LYS A 16 13.572 7.951 -14.545 1.00 71.22 O ATOM 251 CB LYS A 16 12.454 6.084 -16.889 1.00 65.54 C ATOM 252 CG LYS A 16 13.951 6.042 -17.146 1.00 71.21 C ATOM 253 CD LYS A 16 14.620 4.923 -16.365 1.00 12.54 C ATOM 254 CE LYS A 16 15.609 5.469 -15.347 1.00 2.55 C ATOM 255 NZ LYS A 16 16.466 4.395 -14.774 1.00 65.55 N ATOM 0 H LYS A 16 10.091 6.144 -16.031 1.00 62.24 H new ATOM 0 HA LYS A 16 12.663 5.567 -14.813 1.00 53.41 H new ATOM 0 HB2 LYS A 16 12.006 5.158 -17.249 1.00 65.54 H new ATOM 0 HB3 LYS A 16 12.017 6.896 -17.469 1.00 65.54 H new ATOM 0 HG2 LYS A 16 14.134 5.903 -18.211 1.00 71.21 H new ATOM 0 HG3 LYS A 16 14.396 6.997 -16.868 1.00 71.21 H new ATOM 0 HD2 LYS A 16 13.861 4.330 -15.855 1.00 12.54 H new ATOM 0 HD3 LYS A 16 15.137 4.255 -17.054 1.00 12.54 H new ATOM 0 HE2 LYS A 16 16.239 6.222 -15.821 1.00 2.55 H new ATOM 0 HE3 LYS A 16 15.066 5.967 -14.544 1.00 2.55 H new ATOM 0 HZ1 LYS A 16 17.126 4.808 -14.085 1.00 65.55 H new ATOM 0 HZ2 LYS A 16 15.867 3.689 -14.300 1.00 65.55 H new ATOM 0 HZ3 LYS A 16 17.004 3.936 -15.537 1.00 65.55 H new ATOM 269 N ARG A 17 11.481 8.596 -15.072 1.00 3.23 N ATOM 270 CA ARG A 17 11.694 9.984 -14.680 1.00 13.31 C ATOM 271 C ARG A 17 11.713 10.123 -13.160 1.00 42.55 C ATOM 272 O ARG A 17 12.357 11.022 -12.618 1.00 41.10 O ATOM 273 CB ARG A 17 10.600 10.876 -15.270 1.00 40.24 C ATOM 274 CG ARG A 17 9.280 10.799 -14.521 1.00 21.43 C ATOM 275 CD ARG A 17 8.096 10.979 -15.458 1.00 11.04 C ATOM 276 NE ARG A 17 7.883 12.381 -15.806 1.00 54.04 N ATOM 277 CZ ARG A 17 7.015 12.785 -16.727 1.00 54.40 C ATOM 278 NH1 ARG A 17 6.282 11.899 -17.387 1.00 44.03 N ATOM 279 NH2 ARG A 17 6.877 14.079 -16.988 1.00 43.13 N ATOM 0 H ARG A 17 10.544 8.395 -15.422 1.00 3.23 H new ATOM 0 HA ARG A 17 12.662 10.301 -15.069 1.00 13.31 H new ATOM 0 HB2 ARG A 17 10.947 11.909 -15.271 1.00 40.24 H new ATOM 0 HB3 ARG A 17 10.435 10.594 -16.310 1.00 40.24 H new ATOM 0 HG2 ARG A 17 9.203 9.836 -14.016 1.00 21.43 H new ATOM 0 HG3 ARG A 17 9.254 11.567 -13.748 1.00 21.43 H new ATOM 0 HD2 ARG A 17 8.262 10.401 -16.367 1.00 11.04 H new ATOM 0 HD3 ARG A 17 7.197 10.582 -14.987 1.00 11.04 H new ATOM 0 HE ARG A 17 8.430 13.088 -15.315 1.00 54.04 H new ATOM 0 HH11 ARG A 17 6.384 10.904 -17.188 1.00 44.03 H new ATOM 0 HH12 ARG A 17 5.616 12.213 -18.093 1.00 44.03 H new ATOM 0 HH21 ARG A 17 7.438 14.764 -16.481 1.00 43.13 H new ATOM 0 HH22 ARG A 17 6.210 14.388 -17.695 1.00 43.13 H new ATOM 293 N ILE A 18 11.004 9.229 -12.480 1.00 53.35 N ATOM 294 CA ILE A 18 10.940 9.252 -11.024 1.00 44.45 C ATOM 295 C ILE A 18 12.086 8.455 -10.412 1.00 25.24 C ATOM 296 O ILE A 18 12.528 8.738 -9.298 1.00 13.20 O ATOM 297 CB ILE A 18 9.603 8.687 -10.510 1.00 65.30 C ATOM 298 CG1 ILE A 18 9.609 7.158 -10.585 1.00 11.43 C ATOM 299 CG2 ILE A 18 8.443 9.257 -11.312 1.00 3.42 C ATOM 300 CD1 ILE A 18 8.288 6.530 -10.201 1.00 14.01 C ATOM 0 H ILE A 18 10.465 8.479 -12.914 1.00 53.35 H new ATOM 0 HA ILE A 18 11.024 10.295 -10.720 1.00 44.45 H new ATOM 0 HB ILE A 18 9.478 8.981 -9.468 1.00 65.30 H new ATOM 0 HG12 ILE A 18 9.866 6.853 -11.599 1.00 11.43 H new ATOM 0 HG13 ILE A 18 10.390 6.773 -9.929 1.00 11.43 H new ATOM 0 HG21 ILE A 18 7.505 8.848 -10.936 1.00 3.42 H new ATOM 0 HG22 ILE A 18 8.431 10.342 -11.213 1.00 3.42 H new ATOM 0 HG23 ILE A 18 8.561 8.990 -12.362 1.00 3.42 H new ATOM 0 HD11 ILE A 18 8.365 5.445 -10.277 1.00 14.01 H new ATOM 0 HD12 ILE A 18 8.039 6.805 -9.176 1.00 14.01 H new ATOM 0 HD13 ILE A 18 7.507 6.886 -10.873 1.00 14.01 H new ATOM 312 N SER A 19 12.566 7.457 -11.147 1.00 74.14 N ATOM 313 CA SER A 19 13.660 6.616 -10.676 1.00 12.22 C ATOM 314 C SER A 19 14.938 7.432 -10.509 1.00 64.33 C ATOM 315 O SER A 19 15.889 6.990 -9.864 1.00 54.12 O ATOM 316 CB SER A 19 13.901 5.462 -11.650 1.00 71.15 C ATOM 317 OG SER A 19 15.264 5.393 -12.033 1.00 13.43 O ATOM 0 H SER A 19 12.214 7.211 -12.072 1.00 74.14 H new ATOM 0 HA SER A 19 13.380 6.208 -9.705 1.00 12.22 H new ATOM 0 HB2 SER A 19 13.603 4.522 -11.186 1.00 71.15 H new ATOM 0 HB3 SER A 19 13.278 5.593 -12.535 1.00 71.15 H new ATOM 0 HG SER A 19 15.462 4.498 -12.379 1.00 13.43 H new ATOM 323 N GLU A 20 14.953 8.624 -11.096 1.00 50.34 N ATOM 324 CA GLU A 20 16.115 9.501 -11.014 1.00 51.50 C ATOM 325 C GLU A 20 16.096 10.309 -9.719 1.00 63.13 C ATOM 326 O GLU A 20 17.107 10.414 -9.026 1.00 1.11 O ATOM 327 CB GLU A 20 16.155 10.447 -12.217 1.00 33.53 C ATOM 328 CG GLU A 20 17.535 10.584 -12.838 1.00 33.24 C ATOM 329 CD GLU A 20 17.926 12.029 -13.076 1.00 52.34 C ATOM 330 OE1 GLU A 20 17.371 12.647 -14.010 1.00 21.14 O ATOM 331 OE2 GLU A 20 18.786 12.543 -12.331 1.00 70.31 O ATOM 0 H GLU A 20 14.174 9.005 -11.633 1.00 50.34 H new ATOM 0 HA GLU A 20 17.009 8.878 -11.021 1.00 51.50 H new ATOM 0 HB2 GLU A 20 15.459 10.087 -12.975 1.00 33.53 H new ATOM 0 HB3 GLU A 20 15.806 11.432 -11.906 1.00 33.53 H new ATOM 0 HG2 GLU A 20 18.271 10.115 -12.185 1.00 33.24 H new ATOM 0 HG3 GLU A 20 17.559 10.044 -13.785 1.00 33.24 H new ATOM 338 N GLY A 21 14.938 10.878 -9.400 1.00 51.43 N ATOM 339 CA GLY A 21 14.809 11.670 -8.191 1.00 35.34 C ATOM 340 C GLY A 21 14.603 10.813 -6.957 1.00 14.41 C ATOM 341 O GLY A 21 15.074 11.153 -5.872 1.00 5.44 O ATOM 0 H GLY A 21 14.087 10.805 -9.957 1.00 51.43 H new ATOM 0 HA2 GLY A 21 15.704 12.279 -8.062 1.00 35.34 H new ATOM 0 HA3 GLY A 21 13.969 12.356 -8.298 1.00 35.34 H new ATOM 345 N ILE A 22 13.895 9.701 -7.122 1.00 62.12 N ATOM 346 CA ILE A 22 13.628 8.794 -6.013 1.00 14.44 C ATOM 347 C ILE A 22 14.872 7.994 -5.644 1.00 42.12 C ATOM 348 O ILE A 22 14.997 7.503 -4.523 1.00 5.33 O ATOM 349 CB ILE A 22 12.484 7.819 -6.346 1.00 74.41 C ATOM 350 CG1 ILE A 22 11.835 7.301 -5.061 1.00 32.22 C ATOM 351 CG2 ILE A 22 13.002 6.662 -7.187 1.00 64.12 C ATOM 352 CD1 ILE A 22 10.697 6.334 -5.305 1.00 40.42 C ATOM 0 H ILE A 22 13.496 9.406 -8.013 1.00 62.12 H new ATOM 0 HA ILE A 22 13.332 9.412 -5.165 1.00 14.44 H new ATOM 0 HB ILE A 22 11.729 8.353 -6.923 1.00 74.41 H new ATOM 0 HG12 ILE A 22 12.594 6.810 -4.453 1.00 32.22 H new ATOM 0 HG13 ILE A 22 11.464 8.148 -4.484 1.00 32.22 H new ATOM 0 HG21 ILE A 22 12.181 5.981 -7.414 1.00 64.12 H new ATOM 0 HG22 ILE A 22 13.422 7.047 -8.116 1.00 64.12 H new ATOM 0 HG23 ILE A 22 13.774 6.127 -6.634 1.00 64.12 H new ATOM 0 HD11 ILE A 22 10.285 6.008 -4.350 1.00 40.42 H new ATOM 0 HD12 ILE A 22 9.918 6.828 -5.887 1.00 40.42 H new ATOM 0 HD13 ILE A 22 11.067 5.468 -5.855 1.00 40.42 H new ATOM 364 N ALA A 23 15.791 7.868 -6.596 1.00 2.11 N ATOM 365 CA ALA A 23 17.028 7.131 -6.371 1.00 23.15 C ATOM 366 C ALA A 23 17.947 7.880 -5.411 1.00 52.12 C ATOM 367 O ALA A 23 18.613 7.272 -4.573 1.00 13.03 O ATOM 368 CB ALA A 23 17.738 6.874 -7.692 1.00 10.43 C ATOM 0 H ALA A 23 15.702 8.267 -7.530 1.00 2.11 H new ATOM 0 HA ALA A 23 16.773 6.174 -5.916 1.00 23.15 H new ATOM 0 HB1 ALA A 23 18.660 6.323 -7.508 1.00 10.43 H new ATOM 0 HB2 ALA A 23 17.090 6.290 -8.346 1.00 10.43 H new ATOM 0 HB3 ALA A 23 17.973 7.825 -8.170 1.00 10.43 H new ATOM 374 N ILE A 24 17.978 9.202 -5.541 1.00 2.14 N ATOM 375 CA ILE A 24 18.815 10.033 -4.684 1.00 41.44 C ATOM 376 C ILE A 24 18.090 10.399 -3.394 1.00 34.31 C ATOM 377 O ILE A 24 18.714 10.582 -2.349 1.00 72.33 O ATOM 378 CB ILE A 24 19.245 11.326 -5.402 1.00 4.40 C ATOM 379 CG1 ILE A 24 18.034 12.230 -5.642 1.00 72.41 C ATOM 380 CG2 ILE A 24 19.937 10.998 -6.717 1.00 33.33 C ATOM 381 CD1 ILE A 24 18.377 13.529 -6.337 1.00 72.52 C ATOM 0 H ILE A 24 17.434 9.720 -6.231 1.00 2.14 H new ATOM 0 HA ILE A 24 19.702 9.446 -4.445 1.00 41.44 H new ATOM 0 HB ILE A 24 19.952 11.859 -4.765 1.00 4.40 H new ATOM 0 HG12 ILE A 24 17.301 11.690 -6.241 1.00 72.41 H new ATOM 0 HG13 ILE A 24 17.562 12.453 -4.685 1.00 72.41 H new ATOM 0 HG21 ILE A 24 20.235 11.922 -7.212 1.00 33.33 H new ATOM 0 HG22 ILE A 24 20.821 10.390 -6.522 1.00 33.33 H new ATOM 0 HG23 ILE A 24 19.252 10.446 -7.361 1.00 33.33 H new ATOM 0 HD11 ILE A 24 17.471 14.119 -6.474 1.00 72.52 H new ATOM 0 HD12 ILE A 24 19.087 14.090 -5.729 1.00 72.52 H new ATOM 0 HD13 ILE A 24 18.821 13.315 -7.309 1.00 72.52 H new ATOM 393 N ALA A 25 16.767 10.501 -3.474 1.00 10.51 N ATOM 394 CA ALA A 25 15.955 10.841 -2.312 1.00 24.13 C ATOM 395 C ALA A 25 16.031 9.748 -1.251 1.00 70.32 C ATOM 396 O ALA A 25 16.027 10.031 -0.053 1.00 3.31 O ATOM 397 CB ALA A 25 14.511 11.077 -2.727 1.00 71.23 C ATOM 0 H ALA A 25 16.235 10.353 -4.332 1.00 10.51 H new ATOM 0 HA ALA A 25 16.351 11.760 -1.879 1.00 24.13 H new ATOM 0 HB1 ALA A 25 13.917 11.330 -1.849 1.00 71.23 H new ATOM 0 HB2 ALA A 25 14.468 11.898 -3.443 1.00 71.23 H new ATOM 0 HB3 ALA A 25 14.112 10.173 -3.187 1.00 71.23 H new ATOM 403 N ILE A 26 16.099 8.499 -1.699 1.00 74.24 N ATOM 404 CA ILE A 26 16.175 7.364 -0.788 1.00 63.32 C ATOM 405 C ILE A 26 17.624 7.028 -0.449 1.00 74.10 C ATOM 406 O ILE A 26 17.926 6.596 0.663 1.00 62.53 O ATOM 407 CB ILE A 26 15.497 6.116 -1.384 1.00 50.24 C ATOM 408 CG1 ILE A 26 14.028 6.408 -1.698 1.00 1.31 C ATOM 409 CG2 ILE A 26 15.616 4.940 -0.427 1.00 21.01 C ATOM 410 CD1 ILE A 26 13.350 5.313 -2.491 1.00 20.15 C ATOM 0 H ILE A 26 16.103 8.248 -2.688 1.00 74.24 H new ATOM 0 HA ILE A 26 15.648 7.654 0.121 1.00 63.32 H new ATOM 0 HB ILE A 26 16.003 5.855 -2.313 1.00 50.24 H new ATOM 0 HG12 ILE A 26 13.488 6.556 -0.763 1.00 1.31 H new ATOM 0 HG13 ILE A 26 13.963 7.343 -2.255 1.00 1.31 H new ATOM 0 HG21 ILE A 26 15.132 4.066 -0.863 1.00 21.01 H new ATOM 0 HG22 ILE A 26 16.669 4.721 -0.249 1.00 21.01 H new ATOM 0 HG23 ILE A 26 15.133 5.189 0.518 1.00 21.01 H new ATOM 0 HD11 ILE A 26 12.312 5.588 -2.677 1.00 20.15 H new ATOM 0 HD12 ILE A 26 13.866 5.180 -3.442 1.00 20.15 H new ATOM 0 HD13 ILE A 26 13.383 4.381 -1.927 1.00 20.15 H new ATOM 422 N GLN A 27 18.514 7.232 -1.414 1.00 62.23 N ATOM 423 CA GLN A 27 19.931 6.951 -1.217 1.00 45.50 C ATOM 424 C GLN A 27 20.474 7.711 -0.011 1.00 51.41 C ATOM 425 O GLN A 27 21.450 7.294 0.611 1.00 71.23 O ATOM 426 CB GLN A 27 20.726 7.325 -2.470 1.00 20.13 C ATOM 427 CG GLN A 27 22.231 7.340 -2.254 1.00 13.34 C ATOM 428 CD GLN A 27 22.762 6.012 -1.753 1.00 70.31 C ATOM 429 OE1 GLN A 27 23.416 5.944 -0.712 1.00 31.01 O ATOM 430 NE2 GLN A 27 22.483 4.945 -2.494 1.00 1.33 N ATOM 0 H GLN A 27 18.279 7.591 -2.340 1.00 62.23 H new ATOM 0 HA GLN A 27 20.041 5.883 -1.031 1.00 45.50 H new ATOM 0 HB2 GLN A 27 20.489 6.618 -3.265 1.00 20.13 H new ATOM 0 HB3 GLN A 27 20.407 8.309 -2.812 1.00 20.13 H new ATOM 0 HG2 GLN A 27 22.726 7.595 -3.191 1.00 13.34 H new ATOM 0 HG3 GLN A 27 22.484 8.122 -1.537 1.00 13.34 H new ATOM 0 HE21 GLN A 27 21.938 5.047 -3.350 1.00 1.33 H new ATOM 0 HE22 GLN A 27 22.814 4.024 -2.207 1.00 1.33 H new