USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 69:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.399 -7.692 12.469 1.00 25.00 N ATOM 30 CA LEU A 3 -0.522 -6.528 12.630 1.00 25.00 C ATOM 31 C LEU A 3 0.548 -6.777 13.678 1.00 25.00 C ATOM 32 O LEU A 3 1.599 -6.146 13.644 1.00 25.00 O ATOM 33 CB LEU A 3 -1.321 -5.285 13.038 1.00 25.00 C ATOM 34 CG LEU A 3 -2.155 -4.592 11.953 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.127 -3.626 12.609 1.00 25.00 C ATOM 36 CD2 LEU A 3 -1.263 -3.831 10.969 1.00 25.00 C ATOM 0 HA LEU A 3 -0.048 -6.360 11.663 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -1.992 -5.568 13.849 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -0.622 -4.554 13.443 1.00 25.00 H new ATOM 0 HG LEU A 3 -2.700 -5.355 11.397 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -3.722 -3.131 11.841 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -3.786 -4.174 13.282 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -2.571 -2.879 13.175 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -1.883 -3.351 10.212 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -0.693 -3.073 11.506 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -0.576 -4.527 10.487 1.00 25.00 H new ATOM 48 N LYS A 4 0.317 -7.708 14.593 1.00 25.00 N ATOM 49 CA LYS A 4 1.306 -8.002 15.625 1.00 25.00 C ATOM 50 C LYS A 4 2.557 -8.627 15.013 1.00 25.00 C ATOM 51 O LYS A 4 3.678 -8.305 15.403 1.00 25.00 O ATOM 52 CB LYS A 4 0.705 -8.917 16.693 1.00 25.00 C ATOM 53 CG LYS A 4 1.453 -8.865 18.012 1.00 25.00 C ATOM 54 CD LYS A 4 0.799 -9.761 19.052 1.00 25.00 C ATOM 55 CE LYS A 4 1.478 -9.582 20.401 1.00 25.00 C ATOM 56 NZ LYS A 4 0.885 -10.475 21.447 1.00 25.00 N ATOM 0 H LYS A 4 -0.534 -8.267 14.644 1.00 25.00 H new ATOM 0 HA LYS A 4 1.598 -7.066 16.101 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.335 -8.636 16.861 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.702 -9.943 16.324 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.487 -9.176 17.859 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.479 -7.839 18.378 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -0.261 -9.520 19.135 1.00 25.00 H new ATOM 0 HD3 LYS A 4 0.865 -10.803 18.739 1.00 25.00 H new ATOM 0 HE2 LYS A 4 2.542 -9.795 20.303 1.00 25.00 H new ATOM 0 HE3 LYS A 4 1.389 -8.543 20.718 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 1.375 -10.323 22.352 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -0.125 -10.255 21.559 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 0.993 -11.468 21.157 1.00 25.00 H new ATOM 70 N ARG A 5 2.379 -9.461 13.998 1.00 25.00 N ATOM 71 CA ARG A 5 3.532 -10.068 13.317 1.00 25.00 C ATOM 72 C ARG A 5 4.270 -9.053 12.485 1.00 25.00 C ATOM 73 O ARG A 5 5.488 -9.091 12.366 1.00 25.00 O ATOM 74 CB ARG A 5 3.117 -11.241 12.428 1.00 25.00 C ATOM 75 CG ARG A 5 2.556 -12.415 13.202 1.00 25.00 C ATOM 76 CD ARG A 5 2.592 -13.681 12.363 1.00 25.00 C ATOM 77 NE ARG A 5 2.072 -14.824 13.124 1.00 25.00 N ATOM 78 CZ ARG A 5 2.287 -16.102 12.836 1.00 25.00 C ATOM 79 NH1 ARG A 5 3.014 -16.484 11.822 1.00 25.00 N ATOM 80 NH2 ARG A 5 1.752 -17.010 13.595 1.00 25.00 N ATOM 0 H ARG A 5 1.469 -9.734 13.628 1.00 25.00 H new ATOM 0 HA ARG A 5 4.192 -10.441 14.100 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.370 -10.898 11.712 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.981 -11.574 11.853 1.00 25.00 H new ATOM 0 HG2 ARG A 5 3.132 -12.562 14.116 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.530 -12.202 13.502 1.00 25.00 H new ATOM 0 HD2 ARG A 5 2.000 -13.541 11.459 1.00 25.00 H new ATOM 0 HD3 ARG A 5 3.615 -13.884 12.046 1.00 25.00 H new ATOM 0 HE ARG A 5 1.498 -14.619 13.942 1.00 25.00 H new ATOM 0 HH11 ARG A 5 3.444 -15.789 11.212 1.00 25.00 H new ATOM 0 HH12 ARG A 5 3.152 -17.478 11.639 1.00 25.00 H new ATOM 0 HH21 ARG A 5 1.180 -16.735 14.394 1.00 25.00 H new ATOM 0 HH22 ARG A 5 1.904 -17.998 13.393 1.00 25.00 H new ATOM 94 N ILE A 6 3.521 -8.108 11.962 1.00 25.00 N ATOM 95 CA ILE A 6 4.091 -7.015 11.177 1.00 25.00 C ATOM 96 C ILE A 6 4.925 -6.133 12.108 1.00 25.00 C ATOM 97 O ILE A 6 6.045 -5.749 11.772 1.00 25.00 O ATOM 98 CB ILE A 6 2.957 -6.203 10.470 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.284 -7.088 9.395 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.507 -4.915 9.839 1.00 25.00 C ATOM 101 CD1 ILE A 6 0.965 -6.541 8.820 1.00 25.00 C ATOM 0 H ILE A 6 2.507 -8.067 12.063 1.00 25.00 H new ATOM 0 HA ILE A 6 4.736 -7.409 10.392 1.00 25.00 H new ATOM 0 HB ILE A 6 2.217 -5.914 11.216 1.00 25.00 H new ATOM 0 HG12 ILE A 6 2.987 -7.231 8.574 1.00 25.00 H new ATOM 0 HG13 ILE A 6 2.093 -8.071 9.826 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.695 -4.372 9.355 1.00 25.00 H new ATOM 0 HG22 ILE A 6 3.950 -4.290 10.615 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.266 -5.168 9.099 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.577 -7.236 8.076 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.238 -6.426 9.624 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.146 -5.573 8.353 1.00 25.00 H new ATOM 113 N LYS A 7 4.424 -5.899 13.313 1.00 25.00 N ATOM 114 CA LYS A 7 5.153 -5.146 14.332 1.00 25.00 C ATOM 115 C LYS A 7 6.442 -5.841 14.740 1.00 25.00 C ATOM 116 O LYS A 7 7.420 -5.210 15.129 1.00 25.00 O ATOM 117 CB LYS A 7 4.266 -4.982 15.563 1.00 25.00 C ATOM 118 CG LYS A 7 4.328 -3.613 16.160 1.00 25.00 C ATOM 119 CD LYS A 7 3.414 -3.525 17.368 1.00 25.00 C ATOM 120 CE LYS A 7 3.481 -2.149 17.985 1.00 25.00 C ATOM 121 NZ LYS A 7 2.547 -2.020 19.141 1.00 25.00 N ATOM 0 H LYS A 7 3.505 -6.223 13.614 1.00 25.00 H new ATOM 0 HA LYS A 7 5.413 -4.176 13.908 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.234 -5.206 15.291 1.00 25.00 H new ATOM 0 HB3 LYS A 7 4.563 -5.713 16.316 1.00 25.00 H new ATOM 0 HG2 LYS A 7 5.352 -3.382 16.453 1.00 25.00 H new ATOM 0 HG3 LYS A 7 4.034 -2.871 15.418 1.00 25.00 H new ATOM 0 HD2 LYS A 7 2.389 -3.747 17.072 1.00 25.00 H new ATOM 0 HD3 LYS A 7 3.703 -4.274 18.105 1.00 25.00 H new ATOM 0 HE2 LYS A 7 4.500 -1.947 18.315 1.00 25.00 H new ATOM 0 HE3 LYS A 7 3.235 -1.400 17.232 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 2.619 -1.062 19.540 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 1.572 -2.189 18.820 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 2.798 -2.719 19.869 1.00 25.00 H new ATOM 135 N THR A 8 6.434 -7.154 14.633 1.00 25.00 N ATOM 136 CA THR A 8 7.579 -7.961 15.001 1.00 25.00 C ATOM 137 C THR A 8 8.628 -7.907 13.912 1.00 25.00 C ATOM 138 O THR A 8 9.828 -7.872 14.167 1.00 25.00 O ATOM 139 CB THR A 8 7.164 -9.424 15.286 1.00 25.00 C ATOM 140 OG1 THR A 8 6.058 -9.432 16.196 1.00 25.00 O ATOM 141 CG2 THR A 8 8.288 -10.207 15.932 1.00 25.00 C ATOM 0 H THR A 8 5.637 -7.690 14.290 1.00 25.00 H new ATOM 0 HA THR A 8 8.003 -7.552 15.918 1.00 25.00 H new ATOM 0 HB THR A 8 6.905 -9.884 14.332 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.264 -9.070 15.749 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.959 -11.230 16.117 1.00 25.00 H new ATOM 0 HG22 THR A 8 9.152 -10.218 15.268 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.562 -9.737 16.877 1.00 25.00 H new ATOM 149 N LEU A 9 8.155 -7.851 12.685 1.00 25.00 N ATOM 150 CA LEU A 9 9.024 -7.778 11.526 1.00 25.00 C ATOM 151 C LEU A 9 9.792 -6.454 11.520 1.00 25.00 C ATOM 152 O LEU A 9 10.988 -6.429 11.222 1.00 25.00 O ATOM 153 CB LEU A 9 8.204 -7.968 10.240 1.00 25.00 C ATOM 154 CG LEU A 9 8.988 -8.275 8.947 1.00 25.00 C ATOM 155 CD1 LEU A 9 8.099 -9.089 8.017 1.00 25.00 C ATOM 156 CD2 LEU A 9 9.467 -7.022 8.214 1.00 25.00 C ATOM 0 H LEU A 9 7.160 -7.855 12.461 1.00 25.00 H new ATOM 0 HA LEU A 9 9.758 -8.582 11.574 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.496 -8.779 10.407 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.619 -7.063 10.075 1.00 25.00 H new ATOM 0 HG LEU A 9 9.881 -8.830 9.236 1.00 25.00 H new ATOM 0 HD11 LEU A 9 8.642 -9.313 7.099 1.00 25.00 H new ATOM 0 HD12 LEU A 9 7.816 -10.020 8.507 1.00 25.00 H new ATOM 0 HD13 LEU A 9 7.202 -8.517 7.778 1.00 25.00 H new ATOM 0 HD21 LEU A 9 10.010 -7.312 7.315 1.00 25.00 H new ATOM 0 HD22 LEU A 9 8.608 -6.411 7.938 1.00 25.00 H new ATOM 0 HD23 LEU A 9 10.125 -6.448 8.866 1.00 25.00 H new ATOM 168 N LEU A 10 9.126 -5.368 11.896 1.00 25.00 N ATOM 169 CA LEU A 10 9.738 -4.056 11.908 1.00 25.00 C ATOM 170 C LEU A 10 10.580 -3.774 13.160 1.00 25.00 C ATOM 171 O LEU A 10 11.224 -2.728 13.292 1.00 25.00 O ATOM 172 CB LEU A 10 8.691 -2.950 11.674 1.00 25.00 C ATOM 173 CG LEU A 10 7.524 -2.788 12.661 1.00 25.00 C ATOM 174 CD1 LEU A 10 7.883 -1.961 13.894 1.00 25.00 C ATOM 175 CD2 LEU A 10 6.342 -2.137 11.941 1.00 25.00 C ATOM 0 H LEU A 10 8.152 -5.378 12.199 1.00 25.00 H new ATOM 0 HA LEU A 10 10.441 -4.050 11.075 1.00 25.00 H new ATOM 0 HB2 LEU A 10 9.223 -1.999 11.639 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.262 -3.111 10.685 1.00 25.00 H new ATOM 0 HG LEU A 10 7.267 -3.786 13.015 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.014 -1.887 14.548 1.00 25.00 H new ATOM 0 HD12 LEU A 10 8.700 -2.443 14.430 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.191 -0.962 13.585 1.00 25.00 H new ATOM 0 HD21 LEU A 10 5.512 -2.020 12.637 1.00 25.00 H new ATOM 0 HD22 LEU A 10 6.640 -1.159 11.564 1.00 25.00 H new ATOM 0 HD23 LEU A 10 6.031 -2.768 11.108 1.00 25.00 H new