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= -0.475 (180deg=-2.9!) 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= -0.0825 X(o=-0.082,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 5.264 3.887 -10.441 1.00 13.13 N ATOM 226 CA LYS A 15 6.721 3.925 -10.469 1.00 50.22 C ATOM 227 C LYS A 15 7.232 5.346 -10.254 1.00 44.14 C ATOM 228 O LYS A 15 8.411 5.556 -9.965 1.00 14.00 O ATOM 229 CB LYS A 15 7.240 3.381 -11.802 1.00 50.11 C ATOM 230 CG LYS A 15 6.727 4.144 -13.011 1.00 64.14 C ATOM 231 CD LYS A 15 7.757 5.138 -13.521 1.00 43.03 C ATOM 232 CE LYS A 15 7.334 6.572 -13.241 1.00 61.13 C ATOM 233 NZ LYS A 15 7.612 7.468 -14.398 1.00 0.13 N ATOM 0 HA LYS A 15 7.092 3.298 -9.658 1.00 50.22 H new ATOM 0 HB2 LYS A 15 8.330 3.413 -11.798 1.00 50.11 H new ATOM 0 HB3 LYS A 15 6.952 2.334 -11.895 1.00 50.11 H new ATOM 0 HG2 LYS A 15 6.474 3.442 -13.805 1.00 64.14 H new ATOM 0 HG3 LYS A 15 5.810 4.671 -12.747 1.00 64.14 H new ATOM 0 HD2 LYS A 15 8.719 4.942 -13.047 1.00 43.03 H new ATOM 0 HD3 LYS A 15 7.896 5.001 -14.593 1.00 43.03 H new ATOM 0 HE2 LYS A 15 6.269 6.598 -13.009 1.00 61.13 H new ATOM 0 HE3 LYS A 15 7.861 6.941 -12.361 1.00 61.13 H new ATOM 0 HZ1 LYS A 15 8.442 8.059 -14.188 1.00 0.13 H new ATOM 0 HZ2 LYS A 15 7.801 6.894 -15.244 1.00 0.13 H new ATOM 0 HZ3 LYS A 15 6.788 8.078 -14.571 1.00 0.13 H new ATOM 247 N LYS A 16 6.339 6.319 -10.396 1.00 41.44 N ATOM 248 CA LYS A 16 6.698 7.721 -10.215 1.00 64.23 C ATOM 249 C LYS A 16 6.689 8.098 -8.737 1.00 52.45 C ATOM 250 O LYS A 16 7.486 8.924 -8.293 1.00 41.51 O ATOM 251 CB LYS A 16 5.732 8.621 -10.989 1.00 32.52 C ATOM 252 CG LYS A 16 6.317 9.976 -11.346 1.00 74.13 C ATOM 253 CD LYS A 16 7.391 9.856 -12.414 1.00 22.41 C ATOM 254 CE LYS A 16 8.397 10.993 -12.323 1.00 54.34 C ATOM 255 NZ LYS A 16 8.082 12.089 -13.282 1.00 22.12 N ATOM 0 H LYS A 16 5.360 6.163 -10.636 1.00 41.44 H new ATOM 0 HA LYS A 16 7.707 7.865 -10.602 1.00 64.23 H new ATOM 0 HB2 LYS A 16 5.430 8.113 -11.905 1.00 32.52 H new ATOM 0 HB3 LYS A 16 4.831 8.769 -10.394 1.00 32.52 H new ATOM 0 HG2 LYS A 16 5.523 10.634 -11.699 1.00 74.13 H new ATOM 0 HG3 LYS A 16 6.740 10.437 -10.454 1.00 74.13 H new ATOM 0 HD2 LYS A 16 7.908 8.902 -12.306 1.00 22.41 H new ATOM 0 HD3 LYS A 16 6.927 9.858 -13.400 1.00 22.41 H new ATOM 0 HE2 LYS A 16 8.406 11.390 -11.308 1.00 54.34 H new ATOM 0 HE3 LYS A 16 9.397 10.610 -12.525 1.00 54.34 H new ATOM 0 HZ1 LYS A 16 8.790 12.845 -13.190 1.00 22.12 H new ATOM 0 HZ2 LYS A 16 8.098 11.716 -14.253 1.00 22.12 H new ATOM 0 HZ3 LYS A 16 7.138 12.472 -13.074 1.00 22.12 H new ATOM 269 N ARG A 17 5.783 7.487 -7.981 1.00 53.32 N ATOM 270 CA ARG A 17 5.670 7.760 -6.553 1.00 63.43 C ATOM 271 C ARG A 17 6.872 7.201 -5.797 1.00 20.10 C ATOM 272 O ARG A 17 7.280 7.746 -4.771 1.00 33.44 O ATOM 273 CB ARG A 17 4.379 7.156 -5.998 1.00 10.44 C ATOM 274 CG ARG A 17 4.427 5.644 -5.850 1.00 5.55 C ATOM 275 CD ARG A 17 3.089 5.008 -6.191 1.00 44.14 C ATOM 276 NE ARG A 17 2.339 4.636 -4.995 1.00 71.42 N ATOM 277 CZ ARG A 17 1.181 3.986 -5.027 1.00 33.11 C ATOM 278 NH1 ARG A 17 0.643 3.638 -6.188 1.00 44.20 N ATOM 279 NH2 ARG A 17 0.558 3.682 -3.895 1.00 53.23 N ATOM 0 H ARG A 17 5.117 6.800 -8.333 1.00 53.32 H new ATOM 0 HA ARG A 17 5.646 8.841 -6.415 1.00 63.43 H new ATOM 0 HB2 ARG A 17 4.169 7.601 -5.025 1.00 10.44 H new ATOM 0 HB3 ARG A 17 3.552 7.422 -6.656 1.00 10.44 H new ATOM 0 HG2 ARG A 17 5.201 5.238 -6.502 1.00 5.55 H new ATOM 0 HG3 ARG A 17 4.704 5.386 -4.828 1.00 5.55 H new ATOM 0 HD2 ARG A 17 2.499 5.704 -6.787 1.00 44.14 H new ATOM 0 HD3 ARG A 17 3.254 4.123 -6.805 1.00 44.14 H new ATOM 0 HE ARG A 17 2.725 4.889 -4.085 1.00 71.42 H new ATOM 0 HH11 ARG A 17 1.119 3.869 -7.060 1.00 44.20 H new ATOM 0 HH12 ARG A 17 -0.246 3.139 -6.209 1.00 44.20 H new ATOM 0 HH21 ARG A 17 0.968 3.948 -3.000 1.00 53.23 H new ATOM 0 HH22 ARG A 17 -0.331 3.183 -3.920 1.00 53.23 H new ATOM 293 N ILE A 18 7.434 6.112 -6.311 1.00 34.23 N ATOM 294 CA ILE A 18 8.588 5.480 -5.684 1.00 43.32 C ATOM 295 C ILE A 18 9.889 6.115 -6.163 1.00 43.21 C ATOM 296 O ILE A 18 10.901 6.085 -5.463 1.00 3.11 O ATOM 297 CB ILE A 18 8.630 3.969 -5.975 1.00 62.45 C ATOM 298 CG1 ILE A 18 9.082 3.717 -7.416 1.00 33.14 C ATOM 299 CG2 ILE A 18 7.266 3.343 -5.725 1.00 62.12 C ATOM 300 CD1 ILE A 18 9.081 2.254 -7.802 1.00 41.52 C ATOM 0 H ILE A 18 7.109 5.649 -7.160 1.00 34.23 H new ATOM 0 HA ILE A 18 8.486 5.631 -4.609 1.00 43.32 H new ATOM 0 HB ILE A 18 9.350 3.504 -5.302 1.00 62.45 H new ATOM 0 HG12 ILE A 18 8.427 4.264 -8.095 1.00 33.14 H new ATOM 0 HG13 ILE A 18 10.086 4.119 -7.549 1.00 33.14 H new ATOM 0 HG21 ILE A 18 7.312 2.274 -5.935 1.00 62.12 H new ATOM 0 HG22 ILE A 18 6.981 3.496 -4.684 1.00 62.12 H new ATOM 0 HG23 ILE A 18 6.527 3.809 -6.376 1.00 62.12 H new ATOM 0 HD11 ILE A 18 9.412 2.150 -8.835 1.00 41.52 H new ATOM 0 HD12 ILE A 18 9.758 1.705 -7.147 1.00 41.52 H new ATOM 0 HD13 ILE A 18 8.073 1.852 -7.702 1.00 41.52 H new ATOM 312 N SER A 19 9.855 6.691 -7.360 1.00 54.44 N ATOM 313 CA SER A 19 11.032 7.333 -7.935 1.00 33.34 C ATOM 314 C SER A 19 11.455 8.538 -7.100 1.00 61.23 C ATOM 315 O SER A 19 12.564 9.049 -7.249 1.00 4.24 O ATOM 316 CB SER A 19 10.750 7.768 -9.374 1.00 24.00 C ATOM 317 OG SER A 19 11.026 9.146 -9.553 1.00 41.40 O ATOM 0 H SER A 19 9.025 6.727 -7.951 1.00 54.44 H new ATOM 0 HA SER A 19 11.847 6.609 -7.936 1.00 33.34 H new ATOM 0 HB2 SER A 19 11.358 7.180 -10.061 1.00 24.00 H new ATOM 0 HB3 SER A 19 9.707 7.568 -9.620 1.00 24.00 H new ATOM 0 HG SER A 19 10.840 9.399 -10.481 1.00 41.40 H new ATOM 323 N GLU A 20 10.562 8.986 -6.223 1.00 62.50 N ATOM 324 CA GLU A 20 10.843 10.131 -5.366 1.00 13.14 C ATOM 325 C GLU A 20 11.576 9.697 -4.100 1.00 23.41 C ATOM 326 O GLU A 20 12.521 10.351 -3.662 1.00 25.14 O ATOM 327 CB GLU A 20 9.543 10.849 -4.994 1.00 64.32 C ATOM 328 CG GLU A 20 9.633 12.362 -5.095 1.00 45.14 C ATOM 329 CD GLU A 20 8.536 13.065 -4.321 1.00 34.01 C ATOM 330 OE1 GLU A 20 7.383 12.586 -4.357 1.00 40.13 O ATOM 331 OE2 GLU A 20 8.830 14.094 -3.678 1.00 12.51 O ATOM 0 H GLU A 20 9.639 8.574 -6.088 1.00 62.50 H new ATOM 0 HA GLU A 20 11.484 10.817 -5.919 1.00 13.14 H new ATOM 0 HB2 GLU A 20 8.744 10.497 -5.646 1.00 64.32 H new ATOM 0 HB3 GLU A 20 9.266 10.577 -3.975 1.00 64.32 H new ATOM 0 HG2 GLU A 20 10.603 12.690 -4.722 1.00 45.14 H new ATOM 0 HG3 GLU A 20 9.579 12.656 -6.143 1.00 45.14 H new ATOM 338 N GLY A 21 11.132 8.587 -3.517 1.00 4.12 N ATOM 339 CA GLY A 21 11.757 8.084 -2.307 1.00 53.02 C ATOM 340 C GLY A 21 12.992 7.254 -2.594 1.00 71.35 C ATOM 341 O GLY A 21 13.961 7.287 -1.835 1.00 35.11 O ATOM 0 H GLY A 21 10.351 8.028 -3.861 1.00 4.12 H new ATOM 0 HA2 GLY A 21 12.028 8.923 -1.666 1.00 53.02 H new ATOM 0 HA3 GLY A 21 11.037 7.480 -1.754 1.00 53.02 H new ATOM 345 N ILE A 22 12.958 6.506 -3.692 1.00 70.03 N ATOM 346 CA ILE A 22 14.083 5.663 -4.077 1.00 3.11 C ATOM 347 C ILE A 22 15.222 6.496 -4.656 1.00 13.42 C ATOM 348 O ILE A 22 16.371 6.058 -4.688 1.00 1.12 O ATOM 349 CB ILE A 22 13.664 4.600 -5.109 1.00 55.35 C ATOM 350 CG1 ILE A 22 14.699 3.476 -5.166 1.00 64.32 C ATOM 351 CG2 ILE A 22 13.487 5.235 -6.481 1.00 20.11 C ATOM 352 CD1 ILE A 22 14.353 2.385 -6.155 1.00 63.31 C ATOM 0 H ILE A 22 12.164 6.467 -4.330 1.00 70.03 H new ATOM 0 HA ILE A 22 14.426 5.163 -3.171 1.00 3.11 H new ATOM 0 HB ILE A 22 12.709 4.173 -4.801 1.00 55.35 H new ATOM 0 HG12 ILE A 22 15.669 3.899 -5.429 1.00 64.32 H new ATOM 0 HG13 ILE A 22 14.801 3.037 -4.174 1.00 64.32 H new ATOM 0 HG21 ILE A 22 13.191 4.471 -7.200 1.00 20.11 H new ATOM 0 HG22 ILE A 22 12.716 6.003 -6.429 1.00 20.11 H new ATOM 0 HG23 ILE A 22 14.428 5.686 -6.797 1.00 20.11 H new ATOM 0 HD11 ILE A 22 15.131 1.622 -6.142 1.00 63.31 H new ATOM 0 HD12 ILE A 22 13.399 1.935 -5.881 1.00 63.31 H new ATOM 0 HD13 ILE A 22 14.280 2.811 -7.156 1.00 63.31 H new ATOM 364 N ALA A 23 14.894 7.701 -5.111 1.00 13.21 N ATOM 365 CA ALA A 23 15.889 8.598 -5.685 1.00 21.10 C ATOM 366 C ALA A 23 16.825 9.140 -4.610 1.00 13.02 C ATOM 367 O ALA A 23 18.025 9.292 -4.838 1.00 23.53 O ATOM 368 CB ALA A 23 15.207 9.742 -6.420 1.00 10.53 C ATOM 0 H ALA A 23 13.947 8.078 -5.093 1.00 13.21 H new ATOM 0 HA ALA A 23 16.487 8.029 -6.397 1.00 21.10 H new ATOM 0 HB1 ALA A 23 15.962 10.404 -6.844 1.00 10.53 H new ATOM 0 HB2 ALA A 23 14.586 9.341 -7.221 1.00 10.53 H new ATOM 0 HB3 ALA A 23 14.584 10.302 -5.723 1.00 10.53 H new ATOM 374 N ILE A 24 16.268 9.431 -3.439 1.00 74.11 N ATOM 375 CA ILE A 24 17.053 9.956 -2.329 1.00 62.22 C ATOM 376 C ILE A 24 17.618 8.827 -1.473 1.00 43.25 C ATOM 377 O ILE A 24 18.660 8.980 -0.836 1.00 71.31 O ATOM 378 CB ILE A 24 16.214 10.890 -1.438 1.00 0.13 C ATOM 379 CG1 ILE A 24 15.120 10.098 -0.719 1.00 21.12 C ATOM 380 CG2 ILE A 24 15.605 12.010 -2.269 1.00 25.31 C ATOM 381 CD1 ILE A 24 14.258 10.946 0.190 1.00 40.01 C ATOM 0 H ILE A 24 15.276 9.312 -3.235 1.00 74.11 H new ATOM 0 HA ILE A 24 17.874 10.525 -2.765 1.00 62.22 H new ATOM 0 HB ILE A 24 16.867 11.335 -0.688 1.00 0.13 H new ATOM 0 HG12 ILE A 24 14.485 9.615 -1.462 1.00 21.12 H new ATOM 0 HG13 ILE A 24 15.583 9.305 -0.131 1.00 21.12 H new ATOM 0 HG21 ILE A 24 15.015 12.662 -1.625 1.00 25.31 H new ATOM 0 HG22 ILE A 24 16.401 12.588 -2.739 1.00 25.31 H new ATOM 0 HG23 ILE A 24 14.963 11.583 -3.040 1.00 25.31 H new ATOM 0 HD11 ILE A 24 13.504 10.319 0.666 1.00 40.01 H new ATOM 0 HD12 ILE A 24 14.881 11.409 0.955 1.00 40.01 H new ATOM 0 HD13 ILE A 24 13.766 11.723 -0.396 1.00 40.01 H new ATOM 393 N ALA A 25 16.925 7.694 -1.466 1.00 35.33 N ATOM 394 CA ALA A 25 17.359 6.537 -0.692 1.00 10.53 C ATOM 395 C ALA A 25 18.619 5.919 -1.288 1.00 52.34 C ATOM 396 O ALA A 25 19.495 5.450 -0.562 1.00 31.43 O ATOM 397 CB ALA A 25 16.245 5.503 -0.618 1.00 4.34 C ATOM 0 H ALA A 25 16.060 7.552 -1.988 1.00 35.33 H new ATOM 0 HA ALA A 25 17.594 6.874 0.318 1.00 10.53 H new ATOM 0 HB1 ALA A 25 16.583 4.645 -0.037 1.00 4.34 H new ATOM 0 HB2 ALA A 25 15.371 5.944 -0.139 1.00 4.34 H new ATOM 0 HB3 ALA A 25 15.982 5.179 -1.625 1.00 4.34 H new ATOM 403 N ILE A 26 18.703 5.922 -2.614 1.00 75.05 N ATOM 404 CA ILE A 26 19.856 5.362 -3.308 1.00 33.53 C ATOM 405 C ILE A 26 20.950 6.408 -3.489 1.00 60.11 C ATOM 406 O ILE A 26 22.130 6.074 -3.588 1.00 44.11 O ATOM 407 CB ILE A 26 19.465 4.799 -4.687 1.00 52.53 C ATOM 408 CG1 ILE A 26 18.406 3.706 -4.535 1.00 72.41 C ATOM 409 CG2 ILE A 26 20.692 4.260 -5.407 1.00 20.15 C ATOM 410 CD1 ILE A 26 18.807 2.606 -3.577 1.00 73.42 C ATOM 0 H ILE A 26 17.986 6.306 -3.229 1.00 75.05 H new ATOM 0 HA ILE A 26 20.233 4.549 -2.687 1.00 33.53 H new ATOM 0 HB ILE A 26 19.043 5.606 -5.286 1.00 52.53 H new ATOM 0 HG12 ILE A 26 17.476 4.158 -4.189 1.00 72.41 H new ATOM 0 HG13 ILE A 26 18.203 3.269 -5.513 1.00 72.41 H new ATOM 0 HG21 ILE A 26 20.399 3.866 -6.380 1.00 20.15 H new ATOM 0 HG22 ILE A 26 21.416 5.064 -5.544 1.00 20.15 H new ATOM 0 HG23 ILE A 26 21.142 3.464 -4.813 1.00 20.15 H new ATOM 0 HD11 ILE A 26 18.009 1.866 -3.518 1.00 73.42 H new ATOM 0 HD12 ILE A 26 19.720 2.128 -3.933 1.00 73.42 H new ATOM 0 HD13 ILE A 26 18.982 3.030 -2.588 1.00 73.42 H new ATOM 422 N GLN A 27 20.549 7.674 -3.530 1.00 2.42 N ATOM 423 CA GLN A 27 21.497 8.770 -3.698 1.00 33.00 C ATOM 424 C GLN A 27 22.541 8.762 -2.586 1.00 52.13 C ATOM 425 O GLN A 27 23.636 9.300 -2.745 1.00 54.34 O ATOM 426 CB GLN A 27 20.761 10.111 -3.713 1.00 72.13 C ATOM 427 CG GLN A 27 21.689 11.314 -3.759 1.00 60.24 C ATOM 428 CD GLN A 27 22.615 11.291 -4.959 1.00 63.43 C ATOM 429 OE1 GLN A 27 23.833 11.404 -4.820 1.00 44.40 O ATOM 430 NE2 GLN A 27 22.041 11.142 -6.148 1.00 5.44 N ATOM 0 H GLN A 27 19.575 7.967 -3.449 1.00 2.42 H new ATOM 0 HA GLN A 27 22.007 8.633 -4.651 1.00 33.00 H new ATOM 0 HB2 GLN A 27 20.097 10.142 -4.577 1.00 72.13 H new ATOM 0 HB3 GLN A 27 20.133 10.181 -2.825 1.00 72.13 H new ATOM 0 HG2 GLN A 27 21.094 12.227 -3.782 1.00 60.24 H new ATOM 0 HG3 GLN A 27 22.284 11.344 -2.846 1.00 60.24 H new ATOM 0 HE21 GLN A 27 21.027 11.052 -6.217 1.00 5.44 H new ATOM 0 HE22 GLN A 27 22.614 11.118 -6.991 1.00 5.44 H new