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+ 144:sc= 0.104 (180deg=-0.11) 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= -0.0644 X(o=-0.064,f=-0.32) USER MOD Single : A 12 MET CE :methyl -122:sc= -3.34! (180deg=-7.19!) 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 1.777 -1.290 -2.013 1.00 0.00 C ATOM 4 O ASP A 1 1.183 -2.218 -1.468 1.00 0.00 O ATOM 5 CB ASP A 1 3.579 0.059 -0.983 1.00 0.00 C ATOM 6 CG ASP A 1 4.092 -0.930 0.066 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.880 -2.146 -0.046 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.744 -0.398 1.044 1.00 0.00 O ATOM 0 H1 ASP A 1 1.893 0.449 0.746 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.439 0.530 -0.127 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.106 -0.979 0.274 1.00 0.00 H new ATOM 0 HA ASP A 1 1.772 0.877 -1.819 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.103 -0.125 -1.921 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.838 1.069 -0.666 1.00 0.00 H new ATOM 14 N VAL A 2 2.206 -1.306 -3.267 1.00 0.00 N ATOM 15 CA VAL A 2 1.994 -2.467 -4.115 1.00 0.00 C ATOM 16 C VAL A 2 2.675 -3.684 -3.486 1.00 0.00 C ATOM 17 O VAL A 2 3.902 -3.757 -3.436 1.00 0.00 O ATOM 18 CB VAL A 2 2.486 -2.174 -5.534 1.00 0.00 C ATOM 19 CG1 VAL A 2 1.564 -1.178 -6.239 1.00 0.00 C ATOM 20 CG2 VAL A 2 3.930 -1.670 -5.521 1.00 0.00 C ATOM 0 H VAL A 2 2.699 -0.534 -3.716 1.00 0.00 H new ATOM 0 HA VAL A 2 0.931 -2.694 -4.193 1.00 0.00 H new ATOM 0 HB VAL A 2 2.463 -3.108 -6.096 1.00 0.00 H new ATOM 0 HG11 VAL A 2 1.936 -0.987 -7.246 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.557 -1.592 -6.297 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.540 -0.244 -5.678 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.255 -1.469 -6.542 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.990 -0.753 -4.934 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.576 -2.428 -5.077 1.00 0.00 H new ATOM 30 N PRO A 3 1.827 -4.634 -3.008 1.00 0.00 N ATOM 31 CA PRO A 3 2.333 -5.844 -2.383 1.00 0.00 C ATOM 32 C PRO A 3 2.883 -6.813 -3.432 1.00 0.00 C ATOM 33 O PRO A 3 2.434 -6.814 -4.577 1.00 0.00 O ATOM 34 CB PRO A 3 1.154 -6.411 -1.610 1.00 0.00 C ATOM 35 CG PRO A 3 -0.085 -5.758 -2.202 1.00 0.00 C ATOM 36 CD PRO A 3 0.368 -4.580 -3.049 1.00 0.00 C ATOM 0 HA PRO A 3 3.174 -5.653 -1.716 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.108 -7.496 -1.707 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.242 -6.190 -0.546 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.640 -6.473 -2.809 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.755 -5.423 -1.410 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.003 -4.661 -4.071 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.005 -3.637 -2.648 1.00 0.00 H new ATOM 44 N LYS A 4 3.846 -7.615 -3.003 1.00 0.00 N ATOM 45 CA LYS A 4 4.461 -8.587 -3.891 1.00 0.00 C ATOM 46 C LYS A 4 3.499 -9.757 -4.105 1.00 0.00 C ATOM 47 O LYS A 4 3.588 -10.464 -5.108 1.00 0.00 O ATOM 48 CB LYS A 4 5.832 -9.008 -3.357 1.00 0.00 C ATOM 49 CG LYS A 4 5.688 -9.914 -2.132 1.00 0.00 C ATOM 50 CD LYS A 4 5.599 -9.089 -0.847 1.00 0.00 C ATOM 51 CE LYS A 4 6.392 -9.747 0.284 1.00 0.00 C ATOM 52 NZ LYS A 4 5.477 -10.261 1.328 1.00 0.00 N ATOM 0 H LYS A 4 4.216 -7.612 -2.052 1.00 0.00 H new ATOM 0 HA LYS A 4 4.647 -8.144 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.386 -9.530 -4.137 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.411 -8.123 -3.093 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.795 -10.531 -2.235 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.539 -10.592 -2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.982 -8.085 -1.028 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.556 -8.983 -0.550 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.995 -10.564 -0.114 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.082 -9.025 0.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.032 -10.704 2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.920 -9.475 1.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.836 -10.966 0.911 1.00 0.00 H new ATOM 65 N SER A 5 2.600 -9.925 -3.146 1.00 0.00 N ATOM 66 CA SER A 5 1.621 -10.997 -3.217 1.00 0.00 C ATOM 67 C SER A 5 0.588 -10.691 -4.303 1.00 0.00 C ATOM 68 O SER A 5 -0.138 -11.581 -4.743 1.00 0.00 O ATOM 69 CB SER A 5 0.929 -11.202 -1.868 1.00 0.00 C ATOM 70 OG SER A 5 0.937 -12.569 -1.466 1.00 0.00 O ATOM 0 H SER A 5 2.529 -9.337 -2.316 1.00 0.00 H new ATOM 0 HA SER A 5 2.143 -11.920 -3.470 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.427 -10.598 -1.110 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.100 -10.849 -1.931 1.00 0.00 H new ATOM 0 HG SER A 5 0.488 -12.658 -0.600 1.00 0.00 H new ATOM 76 N ASP A 6 0.554 -9.429 -4.703 1.00 0.00 N ATOM 77 CA ASP A 6 -0.379 -8.994 -5.729 1.00 0.00 C ATOM 78 C ASP A 6 0.173 -9.368 -7.106 1.00 0.00 C ATOM 79 O ASP A 6 -0.584 -9.729 -8.006 1.00 0.00 O ATOM 80 CB ASP A 6 -0.570 -7.476 -5.693 1.00 0.00 C ATOM 81 CG ASP A 6 -1.554 -6.924 -6.726 1.00 0.00 C ATOM 82 OD1 ASP A 6 -1.246 -6.846 -7.924 1.00 0.00 O ATOM 83 OD2 ASP A 6 -2.696 -6.557 -6.250 1.00 0.00 O ATOM 0 H ASP A 6 1.157 -8.693 -4.335 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.336 -9.482 -5.543 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.913 -7.191 -4.698 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.398 -6.999 -5.845 1.00 0.00 H new ATOM 89 N GLN A 7 1.489 -9.268 -7.228 1.00 0.00 N ATOM 90 CA GLN A 7 2.151 -9.591 -8.480 1.00 0.00 C ATOM 91 C GLN A 7 2.122 -11.101 -8.722 1.00 0.00 C ATOM 92 O GLN A 7 2.300 -11.556 -9.851 1.00 0.00 O ATOM 93 CB GLN A 7 3.587 -9.061 -8.493 1.00 0.00 C ATOM 94 CG GLN A 7 3.830 -8.167 -9.711 1.00 0.00 C ATOM 95 CD GLN A 7 5.143 -8.532 -10.406 1.00 0.00 C ATOM 96 OE1 GLN A 7 5.462 -9.691 -10.618 1.00 0.00 O ATOM 97 NE2 GLN A 7 5.885 -7.482 -10.746 1.00 0.00 N ATOM 0 H GLN A 7 2.114 -8.968 -6.480 1.00 0.00 H new ATOM 0 HA GLN A 7 1.610 -9.103 -9.291 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.779 -8.498 -7.580 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.287 -9.897 -8.505 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.002 -8.270 -10.413 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.857 -7.123 -9.400 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.558 -6.538 -10.539 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.781 -7.621 -11.214 1.00 0.00 H new ATOM 106 N PHE A 8 1.897 -11.837 -7.644 1.00 0.00 N ATOM 107 CA PHE A 8 1.842 -13.287 -7.725 1.00 0.00 C ATOM 108 C PHE A 8 0.469 -13.757 -8.210 1.00 0.00 C ATOM 109 O PHE A 8 0.375 -14.679 -9.019 1.00 0.00 O ATOM 110 CB PHE A 8 2.081 -13.823 -6.312 1.00 0.00 C ATOM 111 CG PHE A 8 3.513 -14.301 -6.062 1.00 0.00 C ATOM 112 CD1 PHE A 8 3.953 -15.456 -6.629 1.00 0.00 C ATOM 113 CD2 PHE A 8 4.346 -13.569 -5.274 1.00 0.00 C ATOM 114 CE1 PHE A 8 5.282 -15.899 -6.397 1.00 0.00 C ATOM 115 CE2 PHE A 8 5.675 -14.013 -5.042 1.00 0.00 C ATOM 116 CZ PHE A 8 6.115 -15.168 -5.608 1.00 0.00 C ATOM 0 H PHE A 8 1.751 -11.456 -6.709 1.00 0.00 H new ATOM 0 HA PHE A 8 2.590 -13.649 -8.430 1.00 0.00 H new ATOM 0 HB2 PHE A 8 1.839 -13.041 -5.592 1.00 0.00 H new ATOM 0 HB3 PHE A 8 1.395 -14.650 -6.127 1.00 0.00 H new ATOM 0 HD1 PHE A 8 3.292 -16.036 -7.256 1.00 0.00 H new ATOM 0 HD2 PHE A 8 3.997 -12.651 -4.825 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.632 -16.816 -6.847 1.00 0.00 H new ATOM 0 HE2 PHE A 8 6.336 -13.433 -4.416 1.00 0.00 H new ATOM 0 HZ PHE A 8 7.126 -15.505 -5.431 1.00 0.00 H new ATOM 126 N VAL A 9 -0.562 -13.102 -7.696 1.00 0.00 N ATOM 127 CA VAL A 9 -1.925 -13.441 -8.067 1.00 0.00 C ATOM 128 C VAL A 9 -2.255 -12.804 -9.418 1.00 0.00 C ATOM 129 O VAL A 9 -3.118 -13.294 -10.145 1.00 0.00 O ATOM 130 CB VAL A 9 -2.889 -13.021 -6.956 1.00 0.00 C ATOM 131 CG1 VAL A 9 -2.685 -13.873 -5.702 1.00 0.00 C ATOM 132 CG2 VAL A 9 -2.744 -11.532 -6.638 1.00 0.00 C ATOM 0 H VAL A 9 -0.480 -12.338 -7.025 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.033 -14.520 -8.182 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.905 -13.189 -7.313 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.383 -13.554 -4.928 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.863 -14.921 -5.941 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -1.663 -13.752 -5.342 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.441 -11.260 -5.845 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.724 -11.327 -6.311 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.964 -10.946 -7.531 1.00 0.00 H new ATOM 142 N GLY A 10 -1.551 -11.721 -9.714 1.00 0.00 N ATOM 143 CA GLY A 10 -1.759 -11.011 -10.965 1.00 0.00 C ATOM 144 C GLY A 10 -1.711 -11.972 -12.155 1.00 0.00 C ATOM 145 O GLY A 10 -2.631 -12.001 -12.971 1.00 0.00 O ATOM 0 H GLY A 10 -0.836 -11.318 -9.109 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.723 -10.502 -10.943 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.995 -10.242 -11.083 1.00 0.00 H new ATOM 149 N LEU A 11 -0.630 -12.734 -12.216 1.00 0.00 N ATOM 150 CA LEU A 11 -0.451 -13.694 -13.292 1.00 0.00 C ATOM 151 C LEU A 11 -1.265 -14.953 -12.987 1.00 0.00 C ATOM 152 O LEU A 11 -1.975 -15.462 -13.853 1.00 0.00 O ATOM 153 CB LEU A 11 1.037 -13.966 -13.526 1.00 0.00 C ATOM 154 CG LEU A 11 1.794 -14.600 -12.357 1.00 0.00 C ATOM 155 CD1 LEU A 11 1.466 -16.089 -12.235 1.00 0.00 C ATOM 156 CD2 LEU A 11 3.299 -14.354 -12.481 1.00 0.00 C ATOM 0 H LEU A 11 0.131 -12.707 -11.538 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.829 -13.289 -14.231 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.135 -14.619 -14.393 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.523 -13.024 -13.780 1.00 0.00 H new ATOM 0 HG LEU A 11 1.463 -14.120 -11.436 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.017 -16.515 -11.397 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.396 -16.213 -12.067 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.751 -16.601 -13.154 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.814 -14.815 -11.638 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.664 -14.790 -13.411 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.493 -13.281 -12.483 1.00 0.00 H new ATOM 168 N MET A 12 -1.136 -15.419 -11.754 1.00 0.00 N ATOM 169 CA MET A 12 -1.852 -16.608 -11.324 1.00 0.00 C ATOM 170 C MET A 12 -3.357 -16.344 -11.249 1.00 0.00 C ATOM 171 O MET A 12 -4.161 -17.224 -11.553 1.00 0.00 O ATOM 172 CB MET A 12 -1.340 -17.043 -9.949 1.00 0.00 C ATOM 173 CG MET A 12 -1.366 -18.567 -9.812 1.00 0.00 C ATOM 174 SD MET A 12 0.194 -19.149 -9.169 1.00 0.00 S ATOM 175 CE MET A 12 1.268 -18.725 -10.531 1.00 0.00 C ATOM 0 H MET A 12 -0.546 -14.995 -11.038 1.00 0.00 H new ATOM 0 HA MET A 12 -1.677 -17.399 -12.053 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.323 -16.678 -9.803 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.955 -16.593 -9.169 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.177 -18.867 -9.148 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.562 -19.024 -10.782 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.768 -19.623 -10.893 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.678 -18.288 -11.337 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.014 -18.005 -10.195 1.00 0.00 H new TER 185 MET A 12