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 -34:sc= 1.22 USER MOD Single : A 27 GLN : amide:sc= -0.41 K(o=-0.41,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 5.829 5.698 -10.334 1.00 53.33 N ATOM 226 CA LYS A 15 7.234 5.311 -10.296 1.00 32.31 C ATOM 227 C LYS A 15 8.137 6.510 -10.566 1.00 54.22 C ATOM 228 O LYS A 15 9.315 6.506 -10.210 1.00 63.05 O ATOM 229 CB LYS A 15 7.509 4.210 -11.323 1.00 51.22 C ATOM 230 CG LYS A 15 7.686 4.730 -12.739 1.00 44.41 C ATOM 231 CD LYS A 15 6.348 4.979 -13.414 1.00 12.44 C ATOM 232 CE LYS A 15 6.148 6.454 -13.728 1.00 13.11 C ATOM 233 NZ LYS A 15 5.514 6.656 -15.060 1.00 14.30 N ATOM 0 HA LYS A 15 7.453 4.932 -9.298 1.00 32.31 H new ATOM 0 HB2 LYS A 15 8.407 3.667 -11.029 1.00 51.22 H new ATOM 0 HB3 LYS A 15 6.685 3.496 -11.307 1.00 51.22 H new ATOM 0 HG2 LYS A 15 8.262 5.655 -12.718 1.00 44.41 H new ATOM 0 HG3 LYS A 15 8.260 4.010 -13.322 1.00 44.41 H new ATOM 0 HD2 LYS A 15 6.290 4.399 -14.335 1.00 12.44 H new ATOM 0 HD3 LYS A 15 5.543 4.631 -12.767 1.00 12.44 H new ATOM 0 HE2 LYS A 15 5.526 6.908 -12.957 1.00 13.11 H new ATOM 0 HE3 LYS A 15 7.111 6.965 -13.703 1.00 13.11 H new ATOM 0 HZ1 LYS A 15 5.395 7.674 -15.237 1.00 14.30 H new ATOM 0 HZ2 LYS A 15 6.120 6.245 -15.799 1.00 14.30 H new ATOM 0 HZ3 LYS A 15 4.584 6.191 -15.076 1.00 14.30 H new ATOM 247 N LYS A 16 7.576 7.537 -11.196 1.00 71.23 N ATOM 248 CA LYS A 16 8.329 8.745 -11.512 1.00 73.01 C ATOM 249 C LYS A 16 8.364 9.692 -10.317 1.00 12.20 C ATOM 250 O LYS A 16 9.369 10.358 -10.070 1.00 43.45 O ATOM 251 CB LYS A 16 7.712 9.454 -12.720 1.00 60.31 C ATOM 252 CG LYS A 16 8.693 9.682 -13.857 1.00 74.24 C ATOM 253 CD LYS A 16 9.186 8.368 -14.440 1.00 5.12 C ATOM 254 CE LYS A 16 10.675 8.419 -14.746 1.00 25.11 C ATOM 255 NZ LYS A 16 10.942 8.925 -16.121 1.00 2.44 N ATOM 0 H LYS A 16 6.602 7.557 -11.498 1.00 71.23 H new ATOM 0 HA LYS A 16 9.351 8.453 -11.753 1.00 73.01 H new ATOM 0 HB2 LYS A 16 6.873 8.863 -13.088 1.00 60.31 H new ATOM 0 HB3 LYS A 16 7.309 10.415 -12.400 1.00 60.31 H new ATOM 0 HG2 LYS A 16 8.214 10.271 -14.639 1.00 74.24 H new ATOM 0 HG3 LYS A 16 9.542 10.262 -13.495 1.00 74.24 H new ATOM 0 HD2 LYS A 16 8.985 7.559 -13.738 1.00 5.12 H new ATOM 0 HD3 LYS A 16 8.633 8.143 -15.352 1.00 5.12 H new ATOM 0 HE2 LYS A 16 11.173 9.061 -14.020 1.00 25.11 H new ATOM 0 HE3 LYS A 16 11.103 7.422 -14.636 1.00 25.11 H new ATOM 0 HZ1 LYS A 16 11.968 8.945 -16.291 1.00 2.44 H new ATOM 0 HZ2 LYS A 16 10.488 8.298 -16.816 1.00 2.44 H new ATOM 0 HZ3 LYS A 16 10.557 9.886 -16.218 1.00 2.44 H new ATOM 269 N ARG A 17 7.261 9.746 -9.578 1.00 32.34 N ATOM 270 CA ARG A 17 7.166 10.611 -8.408 1.00 43.21 C ATOM 271 C ARG A 17 8.012 10.068 -7.260 1.00 40.10 C ATOM 272 O ARG A 17 8.531 10.830 -6.444 1.00 15.33 O ATOM 273 CB ARG A 17 5.709 10.745 -7.963 1.00 12.30 C ATOM 274 CG ARG A 17 5.231 9.597 -7.089 1.00 52.20 C ATOM 275 CD ARG A 17 3.717 9.598 -6.947 1.00 12.31 C ATOM 276 NE ARG A 17 3.231 10.803 -6.279 1.00 74.24 N ATOM 277 CZ ARG A 17 3.268 10.980 -4.963 1.00 72.43 C ATOM 278 NH1 ARG A 17 3.766 10.035 -4.178 1.00 63.21 N ATOM 279 NH2 ARG A 17 2.806 12.104 -4.430 1.00 61.44 N ATOM 0 H ARG A 17 6.420 9.201 -9.769 1.00 32.34 H new ATOM 0 HA ARG A 17 7.546 11.595 -8.683 1.00 43.21 H new ATOM 0 HB2 ARG A 17 5.589 11.681 -7.417 1.00 12.30 H new ATOM 0 HB3 ARG A 17 5.073 10.808 -8.846 1.00 12.30 H new ATOM 0 HG2 ARG A 17 5.556 8.650 -7.520 1.00 52.20 H new ATOM 0 HG3 ARG A 17 5.690 9.673 -6.103 1.00 52.20 H new ATOM 0 HD2 ARG A 17 3.260 9.521 -7.934 1.00 12.31 H new ATOM 0 HD3 ARG A 17 3.405 8.719 -6.382 1.00 12.31 H new ATOM 0 HE ARG A 17 2.842 11.550 -6.855 1.00 74.24 H new ATOM 0 HH11 ARG A 17 4.122 9.170 -4.584 1.00 63.21 H new ATOM 0 HH12 ARG A 17 3.793 10.173 -3.168 1.00 63.21 H new ATOM 0 HH21 ARG A 17 2.422 12.833 -5.031 1.00 61.44 H new ATOM 0 HH22 ARG A 17 2.835 12.239 -3.419 1.00 61.44 H new ATOM 293 N ILE A 18 8.146 8.747 -7.204 1.00 40.31 N ATOM 294 CA ILE A 18 8.929 8.103 -6.157 1.00 11.11 C ATOM 295 C ILE A 18 10.415 8.109 -6.499 1.00 71.42 C ATOM 296 O ILE A 18 11.267 8.106 -5.611 1.00 0.41 O ATOM 297 CB ILE A 18 8.472 6.651 -5.925 1.00 63.45 C ATOM 298 CG1 ILE A 18 8.658 5.825 -7.200 1.00 43.24 C ATOM 299 CG2 ILE A 18 7.020 6.618 -5.474 1.00 31.52 C ATOM 300 CD1 ILE A 18 10.025 5.188 -7.313 1.00 63.34 C ATOM 0 H ILE A 18 7.723 8.102 -7.871 1.00 40.31 H new ATOM 0 HA ILE A 18 8.767 8.676 -5.244 1.00 11.11 H new ATOM 0 HB ILE A 18 9.086 6.214 -5.138 1.00 63.45 H new ATOM 0 HG12 ILE A 18 7.898 5.044 -7.231 1.00 43.24 H new ATOM 0 HG13 ILE A 18 8.492 6.466 -8.066 1.00 43.24 H new ATOM 0 HG21 ILE A 18 6.712 5.585 -5.314 1.00 31.52 H new ATOM 0 HG22 ILE A 18 6.915 7.176 -4.543 1.00 31.52 H new ATOM 0 HG23 ILE A 18 6.391 7.070 -6.241 1.00 31.52 H new ATOM 0 HD11 ILE A 18 10.085 4.618 -8.240 1.00 63.34 H new ATOM 0 HD12 ILE A 18 10.790 5.965 -7.314 1.00 63.34 H new ATOM 0 HD13 ILE A 18 10.187 4.521 -6.466 1.00 63.34 H new ATOM 312 N SER A 19 10.718 8.118 -7.793 1.00 64.42 N ATOM 313 CA SER A 19 12.102 8.122 -8.254 1.00 30.42 C ATOM 314 C SER A 19 12.796 9.427 -7.877 1.00 23.34 C ATOM 315 O SER A 19 14.017 9.544 -7.979 1.00 12.32 O ATOM 316 CB SER A 19 12.158 7.921 -9.769 1.00 73.34 C ATOM 317 OG SER A 19 11.621 9.040 -10.452 1.00 55.14 O ATOM 0 H SER A 19 10.024 8.123 -8.541 1.00 64.42 H new ATOM 0 HA SER A 19 12.624 7.299 -7.766 1.00 30.42 H new ATOM 0 HB2 SER A 19 13.191 7.762 -10.080 1.00 73.34 H new ATOM 0 HB3 SER A 19 11.602 7.024 -10.041 1.00 73.34 H new ATOM 0 HG SER A 19 10.884 9.420 -9.929 1.00 55.14 H new ATOM 323 N GLU A 20 12.008 10.404 -7.440 1.00 42.42 N ATOM 324 CA GLU A 20 12.547 11.702 -7.048 1.00 72.44 C ATOM 325 C GLU A 20 12.986 11.689 -5.587 1.00 43.41 C ATOM 326 O GLU A 20 14.069 12.167 -5.249 1.00 74.40 O ATOM 327 CB GLU A 20 11.504 12.800 -7.270 1.00 23.52 C ATOM 328 CG GLU A 20 12.073 14.062 -7.895 1.00 64.12 C ATOM 329 CD GLU A 20 11.206 15.280 -7.643 1.00 70.12 C ATOM 330 OE1 GLU A 20 10.864 15.533 -6.469 1.00 43.12 O ATOM 331 OE2 GLU A 20 10.869 15.980 -8.621 1.00 1.20 O ATOM 0 H GLU A 20 10.995 10.322 -7.348 1.00 42.42 H new ATOM 0 HA GLU A 20 13.419 11.908 -7.669 1.00 72.44 H new ATOM 0 HB2 GLU A 20 10.712 12.413 -7.911 1.00 23.52 H new ATOM 0 HB3 GLU A 20 11.046 13.053 -6.314 1.00 23.52 H new ATOM 0 HG2 GLU A 20 13.071 14.242 -7.496 1.00 64.12 H new ATOM 0 HG3 GLU A 20 12.181 13.914 -8.969 1.00 64.12 H new ATOM 338 N GLY A 21 12.137 11.140 -4.724 1.00 72.02 N ATOM 339 CA GLY A 21 12.454 11.076 -3.310 1.00 10.15 C ATOM 340 C GLY A 21 13.382 9.926 -2.975 1.00 23.52 C ATOM 341 O GLY A 21 14.235 10.043 -2.094 1.00 53.31 O ATOM 0 H GLY A 21 11.235 10.738 -4.979 1.00 72.02 H new ATOM 0 HA2 GLY A 21 12.917 12.014 -3.002 1.00 10.15 H new ATOM 0 HA3 GLY A 21 11.532 10.973 -2.738 1.00 10.15 H new ATOM 345 N ILE A 22 13.216 8.810 -3.677 1.00 63.03 N ATOM 346 CA ILE A 22 14.046 7.634 -3.449 1.00 61.42 C ATOM 347 C ILE A 22 15.441 7.823 -4.034 1.00 44.24 C ATOM 348 O ILE A 22 16.390 7.147 -3.636 1.00 54.34 O ATOM 349 CB ILE A 22 13.412 6.370 -4.061 1.00 44.30 C ATOM 350 CG1 ILE A 22 12.033 6.118 -3.449 1.00 21.42 C ATOM 351 CG2 ILE A 22 14.320 5.167 -3.851 1.00 12.44 C ATOM 352 CD1 ILE A 22 11.324 4.915 -4.032 1.00 41.43 C ATOM 0 H ILE A 22 12.514 8.696 -4.408 1.00 63.03 H new ATOM 0 HA ILE A 22 14.122 7.507 -2.369 1.00 61.42 H new ATOM 0 HB ILE A 22 13.290 6.525 -5.133 1.00 44.30 H new ATOM 0 HG12 ILE A 22 12.142 5.980 -2.373 1.00 21.42 H new ATOM 0 HG13 ILE A 22 11.412 7.002 -3.596 1.00 21.42 H new ATOM 0 HG21 ILE A 22 13.858 4.282 -4.289 1.00 12.44 H new ATOM 0 HG22 ILE A 22 15.282 5.349 -4.330 1.00 12.44 H new ATOM 0 HG23 ILE A 22 14.471 5.007 -2.783 1.00 12.44 H new ATOM 0 HD11 ILE A 22 10.353 4.797 -3.551 1.00 41.43 H new ATOM 0 HD12 ILE A 22 11.184 5.059 -5.103 1.00 41.43 H new ATOM 0 HD13 ILE A 22 11.924 4.021 -3.862 1.00 41.43 H new ATOM 364 N ALA A 23 15.559 8.749 -4.981 1.00 24.22 N ATOM 365 CA ALA A 23 16.840 9.031 -5.618 1.00 75.44 C ATOM 366 C ALA A 23 17.772 9.778 -4.671 1.00 20.20 C ATOM 367 O ALA A 23 18.974 9.512 -4.630 1.00 34.41 O ATOM 368 CB ALA A 23 16.628 9.831 -6.895 1.00 5.42 C ATOM 0 H ALA A 23 14.783 9.316 -5.324 1.00 24.22 H new ATOM 0 HA ALA A 23 17.310 8.080 -5.871 1.00 75.44 H new ATOM 0 HB1 ALA A 23 17.592 10.035 -7.361 1.00 5.42 H new ATOM 0 HB2 ALA A 23 16.006 9.259 -7.584 1.00 5.42 H new ATOM 0 HB3 ALA A 23 16.134 10.773 -6.657 1.00 5.42 H new ATOM 374 N ILE A 24 17.211 10.713 -3.912 1.00 43.42 N ATOM 375 CA ILE A 24 17.994 11.498 -2.965 1.00 55.32 C ATOM 376 C ILE A 24 18.059 10.813 -1.605 1.00 31.42 C ATOM 377 O ILE A 24 19.012 11.000 -0.849 1.00 14.52 O ATOM 378 CB ILE A 24 17.409 12.912 -2.787 1.00 72.14 C ATOM 379 CG1 ILE A 24 16.049 12.841 -2.089 1.00 3.11 C ATOM 380 CG2 ILE A 24 17.282 13.606 -4.135 1.00 43.13 C ATOM 381 CD1 ILE A 24 16.107 13.188 -0.618 1.00 1.32 C ATOM 0 H ILE A 24 16.218 10.946 -3.934 1.00 43.42 H new ATOM 0 HA ILE A 24 19.000 11.578 -3.377 1.00 55.32 H new ATOM 0 HB ILE A 24 18.087 13.494 -2.163 1.00 72.14 H new ATOM 0 HG12 ILE A 24 15.358 13.521 -2.587 1.00 3.11 H new ATOM 0 HG13 ILE A 24 15.644 11.835 -2.201 1.00 3.11 H new ATOM 0 HG21 ILE A 24 16.867 14.604 -3.993 1.00 43.13 H new ATOM 0 HG22 ILE A 24 18.266 13.684 -4.598 1.00 43.13 H new ATOM 0 HG23 ILE A 24 16.622 13.027 -4.781 1.00 43.13 H new ATOM 0 HD11 ILE A 24 15.108 13.117 -0.188 1.00 1.32 H new ATOM 0 HD12 ILE A 24 16.773 12.493 -0.106 1.00 1.32 H new ATOM 0 HD13 ILE A 24 16.482 14.204 -0.498 1.00 1.32 H new ATOM 393 N ALA A 25 17.040 10.015 -1.300 1.00 41.35 N ATOM 394 CA ALA A 25 16.984 9.298 -0.033 1.00 15.01 C ATOM 395 C ALA A 25 18.117 8.284 0.075 1.00 20.30 C ATOM 396 O ALA A 25 18.616 8.011 1.167 1.00 21.41 O ATOM 397 CB ALA A 25 15.637 8.606 0.123 1.00 42.44 C ATOM 0 H ALA A 25 16.242 9.849 -1.914 1.00 41.35 H new ATOM 0 HA ALA A 25 17.103 10.023 0.772 1.00 15.01 H new ATOM 0 HB1 ALA A 25 15.609 8.074 1.074 1.00 42.44 H new ATOM 0 HB2 ALA A 25 14.841 9.350 0.100 1.00 42.44 H new ATOM 0 HB3 ALA A 25 15.495 7.898 -0.693 1.00 42.44 H new ATOM 403 N ILE A 26 18.518 7.728 -1.063 1.00 41.35 N ATOM 404 CA ILE A 26 19.593 6.744 -1.096 1.00 0.42 C ATOM 405 C ILE A 26 20.922 7.394 -1.466 1.00 1.25 C ATOM 406 O ILE A 26 21.989 6.875 -1.139 1.00 42.33 O ATOM 407 CB ILE A 26 19.291 5.614 -2.097 1.00 23.41 C ATOM 408 CG1 ILE A 26 17.923 4.995 -1.803 1.00 61.34 C ATOM 409 CG2 ILE A 26 20.381 4.553 -2.043 1.00 10.35 C ATOM 410 CD1 ILE A 26 17.760 4.542 -0.369 1.00 72.14 C ATOM 0 H ILE A 26 18.114 7.942 -1.975 1.00 41.35 H new ATOM 0 HA ILE A 26 19.665 6.321 -0.094 1.00 0.42 H new ATOM 0 HB ILE A 26 19.270 6.035 -3.102 1.00 23.41 H new ATOM 0 HG12 ILE A 26 17.146 5.723 -2.036 1.00 61.34 H new ATOM 0 HG13 ILE A 26 17.769 4.142 -2.464 1.00 61.34 H new ATOM 0 HG21 ILE A 26 20.153 3.761 -2.756 1.00 10.35 H new ATOM 0 HG22 ILE A 26 21.341 5.004 -2.296 1.00 10.35 H new ATOM 0 HG23 ILE A 26 20.431 4.133 -1.038 1.00 10.35 H new ATOM 0 HD11 ILE A 26 16.767 4.114 -0.233 1.00 72.14 H new ATOM 0 HD12 ILE A 26 18.514 3.790 -0.137 1.00 72.14 H new ATOM 0 HD13 ILE A 26 17.881 5.395 0.298 1.00 72.14 H new ATOM 422 N GLN A 27 20.848 8.533 -2.147 1.00 4.35 N ATOM 423 CA GLN A 27 22.046 9.255 -2.559 1.00 64.34 C ATOM 424 C GLN A 27 22.933 9.570 -1.359 1.00 60.51 C ATOM 425 O GLN A 27 24.144 9.738 -1.496 1.00 51.03 O ATOM 426 CB GLN A 27 21.665 10.549 -3.280 1.00 70.22 C ATOM 427 CG GLN A 27 22.862 11.363 -3.742 1.00 44.44 C ATOM 428 CD GLN A 27 23.578 10.733 -4.921 1.00 34.42 C ATOM 429 OE1 GLN A 27 23.324 9.580 -5.271 1.00 74.13 O ATOM 430 NE2 GLN A 27 24.478 11.487 -5.540 1.00 22.11 N ATOM 0 H GLN A 27 19.972 8.975 -2.425 1.00 4.35 H new ATOM 0 HA GLN A 27 22.606 8.617 -3.243 1.00 64.34 H new ATOM 0 HB2 GLN A 27 21.047 10.305 -4.144 1.00 70.22 H new ATOM 0 HB3 GLN A 27 21.056 11.160 -2.614 1.00 70.22 H new ATOM 0 HG2 GLN A 27 22.531 12.365 -4.016 1.00 44.44 H new ATOM 0 HG3 GLN A 27 23.562 11.474 -2.914 1.00 44.44 H new ATOM 0 HE21 GLN A 27 24.657 12.438 -5.216 1.00 22.11 H new ATOM 0 HE22 GLN A 27 24.991 11.116 -6.340 1.00 22.11 H new