USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 1 ASP N :NH3+ -166:sc= -0.143 (180deg=-0.411) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 12 MET CE :methyl -134:sc= -0.3 (180deg=-2.35!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.807 -1.307 -1.995 1.00 0.00 C ATOM 4 O ASP A 1 2.050 -1.397 -3.198 1.00 0.00 O ATOM 5 CB ASP A 1 3.578 0.097 -0.984 1.00 0.00 C ATOM 6 CG ASP A 1 4.356 0.941 -1.995 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.786 1.799 -2.685 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.619 0.686 -2.061 1.00 0.00 O ATOM 0 H1 ASP A 1 1.309 0.962 0.395 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.351 -0.317 -0.180 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.779 -0.645 0.678 1.00 0.00 H new ATOM 0 HA ASP A 1 1.752 0.861 -1.831 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.733 0.515 0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.996 -0.910 -0.976 1.00 0.00 H new ATOM 14 N VAL A 2 1.312 -2.287 -1.254 1.00 0.00 N ATOM 15 CA VAL A 2 1.010 -3.585 -1.834 1.00 0.00 C ATOM 16 C VAL A 2 -0.493 -3.679 -2.106 1.00 0.00 C ATOM 17 O VAL A 2 -1.291 -3.780 -1.175 1.00 0.00 O ATOM 18 CB VAL A 2 1.523 -4.699 -0.920 1.00 0.00 C ATOM 19 CG1 VAL A 2 3.046 -4.819 -1.004 1.00 0.00 C ATOM 20 CG2 VAL A 2 1.070 -4.476 0.525 1.00 0.00 C ATOM 0 H VAL A 2 1.112 -2.209 -0.257 1.00 0.00 H new ATOM 0 HA VAL A 2 1.522 -3.705 -2.789 1.00 0.00 H new ATOM 0 HB VAL A 2 1.093 -5.639 -1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.385 -5.618 -0.345 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.337 -5.047 -2.029 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.503 -3.878 -0.698 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.448 -5.282 1.153 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.458 -3.523 0.885 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.019 -4.464 0.567 1.00 0.00 H new ATOM 30 N PRO A 3 -0.843 -3.642 -3.419 1.00 0.00 N ATOM 31 CA PRO A 3 -2.236 -3.722 -3.825 1.00 0.00 C ATOM 32 C PRO A 3 -2.765 -5.151 -3.689 1.00 0.00 C ATOM 33 O PRO A 3 -1.987 -6.102 -3.626 1.00 0.00 O ATOM 34 CB PRO A 3 -2.258 -3.215 -5.258 1.00 0.00 C ATOM 35 CG PRO A 3 -0.824 -3.308 -5.755 1.00 0.00 C ATOM 36 CD PRO A 3 0.075 -3.523 -4.549 1.00 0.00 C ATOM 0 HA PRO A 3 -2.893 -3.123 -3.194 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.925 -3.817 -5.875 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.621 -2.188 -5.304 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.718 -4.131 -6.462 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.543 -2.397 -6.283 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.682 -4.421 -4.663 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.763 -2.688 -4.414 1.00 0.00 H new ATOM 44 N LYS A 4 -4.085 -5.258 -3.648 1.00 0.00 N ATOM 45 CA LYS A 4 -4.727 -6.555 -3.521 1.00 0.00 C ATOM 46 C LYS A 4 -4.705 -7.266 -4.875 1.00 0.00 C ATOM 47 O LYS A 4 -4.798 -8.491 -4.939 1.00 0.00 O ATOM 48 CB LYS A 4 -6.130 -6.402 -2.929 1.00 0.00 C ATOM 49 CG LYS A 4 -6.064 -5.924 -1.477 1.00 0.00 C ATOM 50 CD LYS A 4 -6.374 -4.429 -1.378 1.00 0.00 C ATOM 51 CE LYS A 4 -7.497 -4.167 -0.372 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.779 -2.718 -0.276 1.00 0.00 N ATOM 0 H LYS A 4 -4.727 -4.467 -3.701 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.177 -7.185 -2.822 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.704 -5.691 -3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.655 -7.356 -2.978 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.775 -6.487 -0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.072 -6.121 -1.070 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.477 -3.887 -1.077 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.662 -4.048 -2.358 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.398 -4.699 -0.677 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.214 -4.554 0.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.543 -2.558 0.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.922 -2.218 0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.070 -2.358 -1.208 1.00 0.00 H new ATOM 65 N SER A 5 -4.582 -6.467 -5.925 1.00 0.00 N ATOM 66 CA SER A 5 -4.546 -7.004 -7.274 1.00 0.00 C ATOM 67 C SER A 5 -3.220 -7.728 -7.514 1.00 0.00 C ATOM 68 O SER A 5 -3.093 -8.501 -8.463 1.00 0.00 O ATOM 69 CB SER A 5 -4.742 -5.898 -8.313 1.00 0.00 C ATOM 70 OG SER A 5 -6.117 -5.705 -8.634 1.00 0.00 O ATOM 0 H SER A 5 -4.506 -5.451 -5.868 1.00 0.00 H new ATOM 0 HA SER A 5 -5.365 -7.715 -7.381 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.324 -4.966 -7.933 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.190 -6.149 -9.219 1.00 0.00 H new ATOM 0 HG SER A 5 -6.200 -4.990 -9.299 1.00 0.00 H new ATOM 76 N ASP A 6 -2.264 -7.452 -6.639 1.00 0.00 N ATOM 77 CA ASP A 6 -0.952 -8.067 -6.744 1.00 0.00 C ATOM 78 C ASP A 6 -1.009 -9.482 -6.165 1.00 0.00 C ATOM 79 O ASP A 6 -0.269 -10.364 -6.598 1.00 0.00 O ATOM 80 CB ASP A 6 0.092 -7.275 -5.954 1.00 0.00 C ATOM 81 CG ASP A 6 1.508 -7.853 -5.994 1.00 0.00 C ATOM 82 OD1 ASP A 6 1.805 -8.761 -6.785 1.00 0.00 O ATOM 83 OD2 ASP A 6 2.335 -7.327 -5.156 1.00 0.00 O ATOM 0 H ASP A 6 -2.372 -6.810 -5.854 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.671 -8.084 -7.797 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.121 -6.256 -6.339 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.230 -7.214 -4.914 1.00 0.00 H new ATOM 89 N GLN A 7 -1.895 -9.655 -5.195 1.00 0.00 N ATOM 90 CA GLN A 7 -2.060 -10.948 -4.553 1.00 0.00 C ATOM 91 C GLN A 7 -2.803 -11.910 -5.481 1.00 0.00 C ATOM 92 O GLN A 7 -2.715 -13.127 -5.320 1.00 0.00 O ATOM 93 CB GLN A 7 -2.786 -10.807 -3.214 1.00 0.00 C ATOM 94 CG GLN A 7 -1.789 -10.634 -2.065 1.00 0.00 C ATOM 95 CD GLN A 7 -2.261 -11.377 -0.814 1.00 0.00 C ATOM 96 OE1 GLN A 7 -3.423 -11.347 -0.444 1.00 0.00 O ATOM 97 NE2 GLN A 7 -1.297 -12.043 -0.184 1.00 0.00 N ATOM 0 H GLN A 7 -2.506 -8.921 -4.838 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.071 -11.360 -4.351 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.458 -9.950 -3.249 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.402 -11.688 -3.036 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.811 -11.009 -2.368 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.669 -9.574 -1.839 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.344 -12.026 -0.548 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.511 -12.570 0.663 1.00 0.00 H new ATOM 106 N PHE A 8 -3.519 -11.330 -6.433 1.00 0.00 N ATOM 107 CA PHE A 8 -4.278 -12.121 -7.387 1.00 0.00 C ATOM 108 C PHE A 8 -3.378 -12.632 -8.513 1.00 0.00 C ATOM 109 O PHE A 8 -3.503 -13.779 -8.941 1.00 0.00 O ATOM 110 CB PHE A 8 -5.346 -11.201 -7.981 1.00 0.00 C ATOM 111 CG PHE A 8 -6.732 -11.373 -7.357 1.00 0.00 C ATOM 112 CD1 PHE A 8 -7.023 -10.775 -6.171 1.00 0.00 C ATOM 113 CD2 PHE A 8 -7.674 -12.124 -7.989 1.00 0.00 C ATOM 114 CE1 PHE A 8 -8.310 -10.935 -5.592 1.00 0.00 C ATOM 115 CE2 PHE A 8 -8.961 -12.284 -7.410 1.00 0.00 C ATOM 116 CZ PHE A 8 -9.251 -11.686 -6.224 1.00 0.00 C ATOM 0 H PHE A 8 -3.590 -10.321 -6.564 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.717 -12.985 -6.889 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.029 -10.166 -7.857 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.416 -11.387 -9.053 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.276 -10.178 -5.669 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.443 -12.599 -8.931 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.541 -10.460 -4.650 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.709 -12.880 -7.912 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.230 -11.808 -5.783 1.00 0.00 H new ATOM 126 N VAL A 9 -2.491 -11.756 -8.963 1.00 0.00 N ATOM 127 CA VAL A 9 -1.569 -12.105 -10.031 1.00 0.00 C ATOM 128 C VAL A 9 -0.406 -12.913 -9.451 1.00 0.00 C ATOM 129 O VAL A 9 0.228 -13.692 -10.162 1.00 0.00 O ATOM 130 CB VAL A 9 -1.114 -10.841 -10.763 1.00 0.00 C ATOM 131 CG1 VAL A 9 -2.270 -10.214 -11.544 1.00 0.00 C ATOM 132 CG2 VAL A 9 -0.501 -9.834 -9.788 1.00 0.00 C ATOM 0 H VAL A 9 -2.391 -10.805 -8.607 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.063 -12.733 -10.772 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.343 -11.127 -11.478 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.920 -9.317 -12.055 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.643 -10.928 -12.278 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.073 -9.949 -10.856 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.186 -8.945 -10.334 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.242 -9.556 -9.038 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.362 -10.283 -9.296 1.00 0.00 H new ATOM 142 N GLY A 10 -0.160 -12.698 -8.167 1.00 0.00 N ATOM 143 CA GLY A 10 0.916 -13.396 -7.485 1.00 0.00 C ATOM 144 C GLY A 10 0.841 -14.903 -7.739 1.00 0.00 C ATOM 145 O GLY A 10 1.812 -15.510 -8.188 1.00 0.00 O ATOM 0 H GLY A 10 -0.687 -12.050 -7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.877 -13.013 -7.828 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.859 -13.201 -6.414 1.00 0.00 H new ATOM 149 N LEU A 11 -0.323 -15.464 -7.442 1.00 0.00 N ATOM 150 CA LEU A 11 -0.538 -16.888 -7.634 1.00 0.00 C ATOM 151 C LEU A 11 -0.837 -17.159 -9.109 1.00 0.00 C ATOM 152 O LEU A 11 -0.268 -18.073 -9.704 1.00 0.00 O ATOM 153 CB LEU A 11 -1.622 -17.399 -6.683 1.00 0.00 C ATOM 154 CG LEU A 11 -3.018 -16.802 -6.874 1.00 0.00 C ATOM 155 CD1 LEU A 11 -3.707 -17.402 -8.101 1.00 0.00 C ATOM 156 CD2 LEU A 11 -3.861 -16.962 -5.607 1.00 0.00 C ATOM 0 H LEU A 11 -1.126 -14.958 -7.070 1.00 0.00 H new ATOM 0 HA LEU A 11 0.363 -17.447 -7.383 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.693 -18.481 -6.793 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.302 -17.203 -5.660 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.911 -15.733 -7.056 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.697 -16.961 -8.214 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.113 -17.193 -8.991 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.803 -18.480 -7.974 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.848 -16.529 -5.770 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.964 -18.021 -5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.373 -16.450 -4.778 1.00 0.00 H new ATOM 168 N MET A 12 -1.729 -16.348 -9.659 1.00 0.00 N ATOM 169 CA MET A 12 -2.110 -16.489 -11.054 1.00 0.00 C ATOM 170 C MET A 12 -0.928 -16.189 -11.978 1.00 0.00 C ATOM 171 O MET A 12 -1.117 -15.883 -13.154 1.00 0.00 O ATOM 172 CB MET A 12 -3.261 -15.531 -11.368 1.00 0.00 C ATOM 173 CG MET A 12 -4.049 -16.004 -12.592 1.00 0.00 C ATOM 174 SD MET A 12 -5.801 -15.855 -12.284 1.00 0.00 S ATOM 175 CE MET A 12 -5.974 -16.994 -10.921 1.00 0.00 C ATOM 0 H MET A 12 -2.199 -15.591 -9.163 1.00 0.00 H new ATOM 0 HA MET A 12 -2.426 -17.518 -11.223 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.926 -15.461 -10.507 1.00 0.00 H new ATOM 0 HB3 MET A 12 -2.868 -14.531 -11.549 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.773 -15.411 -13.464 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.798 -17.040 -12.818 1.00 0.00 H new ATOM 0 HE1 MET A 12 -6.839 -17.635 -11.090 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.077 -17.608 -10.844 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.112 -16.435 -9.995 1.00 0.00 H new TER 185 MET A 12