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+ 173:sc= -0.172 (180deg=-0.288) 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= -0.0144 K(o=-0.014,f=-2!) USER MOD Single : A 12 MET CE :methyl -142:sc= -0.422 (180deg=-2.16!) 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 1.505 -1.072 -2.177 1.00 0.00 C ATOM 4 O ASP A 1 2.105 -1.390 -3.203 1.00 0.00 O ATOM 5 CB ASP A 1 3.549 -0.320 -1.001 1.00 0.00 C ATOM 6 CG ASP A 1 4.520 0.817 -1.326 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.908 1.597 -0.444 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.885 0.886 -2.562 1.00 0.00 O ATOM 0 H1 ASP A 1 1.781 0.643 0.679 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.352 0.320 -0.180 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.306 -0.962 0.394 1.00 0.00 H new ATOM 0 HA ASP A 1 1.987 0.992 -1.689 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.677 -0.599 0.045 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.820 -1.191 -1.598 1.00 0.00 H new ATOM 14 N VAL A 2 0.354 -1.600 -1.787 1.00 0.00 N ATOM 15 CA VAL A 2 -0.302 -2.630 -2.574 1.00 0.00 C ATOM 16 C VAL A 2 -0.810 -2.020 -3.882 1.00 0.00 C ATOM 17 O VAL A 2 -1.056 -0.817 -3.956 1.00 0.00 O ATOM 18 CB VAL A 2 -1.412 -3.289 -1.753 1.00 0.00 C ATOM 19 CG1 VAL A 2 -0.842 -3.959 -0.500 1.00 0.00 C ATOM 20 CG2 VAL A 2 -2.499 -2.277 -1.387 1.00 0.00 C ATOM 0 H VAL A 2 -0.141 -1.334 -0.936 1.00 0.00 H new ATOM 0 HA VAL A 2 0.404 -3.419 -2.834 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.870 -4.063 -2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.651 -4.420 0.066 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.122 -4.724 -0.792 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.346 -3.211 0.119 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.275 -2.772 -0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.062 -1.470 -0.799 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.935 -1.866 -2.298 1.00 0.00 H new ATOM 30 N PRO A 3 -0.954 -2.900 -4.909 1.00 0.00 N ATOM 31 CA PRO A 3 -1.427 -2.461 -6.211 1.00 0.00 C ATOM 32 C PRO A 3 -2.933 -2.191 -6.185 1.00 0.00 C ATOM 33 O PRO A 3 -3.616 -2.556 -5.229 1.00 0.00 O ATOM 34 CB PRO A 3 -1.040 -3.577 -7.167 1.00 0.00 C ATOM 35 CG PRO A 3 -0.783 -4.799 -6.300 1.00 0.00 C ATOM 36 CD PRO A 3 -0.671 -4.332 -4.858 1.00 0.00 C ATOM 0 HA PRO A 3 -0.983 -1.516 -6.523 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.836 -3.769 -7.886 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.151 -3.310 -7.739 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.594 -5.520 -6.406 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.133 -5.302 -6.611 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -1.381 -4.853 -4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.323 -4.525 -4.455 1.00 0.00 H new ATOM 44 N LYS A 4 -3.406 -1.555 -7.246 1.00 0.00 N ATOM 45 CA LYS A 4 -4.818 -1.232 -7.357 1.00 0.00 C ATOM 46 C LYS A 4 -5.587 -2.476 -7.808 1.00 0.00 C ATOM 47 O LYS A 4 -6.792 -2.580 -7.583 1.00 0.00 O ATOM 48 CB LYS A 4 -5.021 -0.019 -8.267 1.00 0.00 C ATOM 49 CG LYS A 4 -4.652 -0.352 -9.714 1.00 0.00 C ATOM 50 CD LYS A 4 -5.787 -1.106 -10.411 1.00 0.00 C ATOM 51 CE LYS A 4 -5.919 -0.670 -11.871 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.181 0.076 -12.077 1.00 0.00 N ATOM 0 H LYS A 4 -2.836 -1.254 -8.037 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.220 -0.943 -6.386 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.060 0.307 -8.219 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.410 0.812 -7.914 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.434 0.567 -10.258 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.745 -0.956 -9.732 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.599 -2.179 -10.364 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.725 -0.924 -9.887 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.070 -0.044 -12.148 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.896 -1.544 -12.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.255 0.365 -13.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.988 -0.533 -11.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.188 0.921 -11.470 1.00 0.00 H new ATOM 65 N SER A 5 -4.859 -3.387 -8.437 1.00 0.00 N ATOM 66 CA SER A 5 -5.457 -4.619 -8.922 1.00 0.00 C ATOM 67 C SER A 5 -5.806 -5.530 -7.743 1.00 0.00 C ATOM 68 O SER A 5 -6.577 -6.477 -7.893 1.00 0.00 O ATOM 69 CB SER A 5 -4.521 -5.341 -9.893 1.00 0.00 C ATOM 70 OG SER A 5 -5.072 -5.422 -11.205 1.00 0.00 O ATOM 0 H SER A 5 -3.860 -3.296 -8.622 1.00 0.00 H new ATOM 0 HA SER A 5 -6.370 -4.367 -9.461 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.566 -4.817 -9.933 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.319 -6.346 -9.522 1.00 0.00 H new ATOM 0 HG SER A 5 -4.444 -5.888 -11.795 1.00 0.00 H new ATOM 76 N ASP A 6 -5.220 -5.213 -6.598 1.00 0.00 N ATOM 77 CA ASP A 6 -5.460 -5.991 -5.394 1.00 0.00 C ATOM 78 C ASP A 6 -6.795 -5.570 -4.777 1.00 0.00 C ATOM 79 O ASP A 6 -7.543 -6.407 -4.275 1.00 0.00 O ATOM 80 CB ASP A 6 -4.362 -5.752 -4.356 1.00 0.00 C ATOM 81 CG ASP A 6 -4.534 -6.520 -3.044 1.00 0.00 C ATOM 82 OD1 ASP A 6 -4.517 -5.933 -1.952 1.00 0.00 O ATOM 83 OD2 ASP A 6 -4.693 -7.794 -3.175 1.00 0.00 O ATOM 0 H ASP A 6 -4.580 -4.428 -6.478 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.471 -7.045 -5.670 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.402 -6.024 -4.795 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.320 -4.686 -4.133 1.00 0.00 H new ATOM 89 N GLN A 7 -7.054 -4.271 -4.836 1.00 0.00 N ATOM 90 CA GLN A 7 -8.286 -3.729 -4.289 1.00 0.00 C ATOM 91 C GLN A 7 -9.482 -4.170 -5.135 1.00 0.00 C ATOM 92 O GLN A 7 -10.623 -4.115 -4.680 1.00 0.00 O ATOM 93 CB GLN A 7 -8.217 -2.203 -4.192 1.00 0.00 C ATOM 94 CG GLN A 7 -7.918 -1.759 -2.759 1.00 0.00 C ATOM 95 CD GLN A 7 -6.438 -1.408 -2.590 1.00 0.00 C ATOM 96 OE1 GLN A 7 -5.552 -2.210 -2.834 1.00 0.00 O ATOM 97 NE2 GLN A 7 -6.222 -0.168 -2.162 1.00 0.00 N ATOM 0 H GLN A 7 -6.432 -3.579 -5.254 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.416 -4.120 -3.280 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.444 -1.827 -4.862 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -9.162 -1.771 -4.521 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.531 -0.894 -2.507 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.188 -2.554 -2.064 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.010 0.452 -1.977 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.268 0.163 -2.019 1.00 0.00 H new ATOM 106 N PHE A 8 -9.179 -4.599 -6.352 1.00 0.00 N ATOM 107 CA PHE A 8 -10.215 -5.050 -7.266 1.00 0.00 C ATOM 108 C PHE A 8 -10.622 -6.494 -6.965 1.00 0.00 C ATOM 109 O PHE A 8 -11.804 -6.830 -7.000 1.00 0.00 O ATOM 110 CB PHE A 8 -9.628 -4.981 -8.677 1.00 0.00 C ATOM 111 CG PHE A 8 -10.045 -3.738 -9.464 1.00 0.00 C ATOM 112 CD1 PHE A 8 -9.913 -2.504 -8.908 1.00 0.00 C ATOM 113 CD2 PHE A 8 -10.548 -3.866 -10.722 1.00 0.00 C ATOM 114 CE1 PHE A 8 -10.300 -1.350 -9.639 1.00 0.00 C ATOM 115 CE2 PHE A 8 -10.935 -2.712 -11.453 1.00 0.00 C ATOM 116 CZ PHE A 8 -10.803 -1.478 -10.896 1.00 0.00 C ATOM 0 H PHE A 8 -8.231 -4.644 -6.726 1.00 0.00 H new ATOM 0 HA PHE A 8 -11.101 -4.423 -7.163 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.540 -5.007 -8.609 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -9.934 -5.869 -9.231 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -9.514 -2.402 -7.910 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.653 -4.846 -11.164 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.195 -0.370 -9.197 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.334 -2.814 -12.451 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.098 -0.600 -11.452 1.00 0.00 H new ATOM 126 N VAL A 9 -9.618 -7.309 -6.676 1.00 0.00 N ATOM 127 CA VAL A 9 -9.856 -8.710 -6.370 1.00 0.00 C ATOM 128 C VAL A 9 -10.315 -8.839 -4.916 1.00 0.00 C ATOM 129 O VAL A 9 -10.997 -9.798 -4.560 1.00 0.00 O ATOM 130 CB VAL A 9 -8.603 -9.532 -6.677 1.00 0.00 C ATOM 131 CG1 VAL A 9 -8.337 -9.586 -8.183 1.00 0.00 C ATOM 132 CG2 VAL A 9 -7.389 -8.984 -5.925 1.00 0.00 C ATOM 0 H VAL A 9 -8.638 -7.026 -6.647 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.652 -9.109 -6.998 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.779 -10.551 -6.331 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.441 -10.176 -8.373 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.188 -10.045 -8.686 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.193 -8.575 -8.564 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.512 -9.587 -6.161 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.211 -7.951 -6.225 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.578 -9.023 -4.852 1.00 0.00 H new ATOM 142 N GLY A 10 -9.922 -7.859 -4.116 1.00 0.00 N ATOM 143 CA GLY A 10 -10.284 -7.851 -2.709 1.00 0.00 C ATOM 144 C GLY A 10 -11.780 -8.119 -2.526 1.00 0.00 C ATOM 145 O GLY A 10 -12.165 -9.029 -1.793 1.00 0.00 O ATOM 0 H GLY A 10 -9.356 -7.065 -4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.708 -8.608 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.027 -6.887 -2.269 1.00 0.00 H new ATOM 149 N LEU A 11 -12.581 -7.312 -3.206 1.00 0.00 N ATOM 150 CA LEU A 11 -14.025 -7.451 -3.128 1.00 0.00 C ATOM 151 C LEU A 11 -14.473 -8.591 -4.045 1.00 0.00 C ATOM 152 O LEU A 11 -15.265 -9.441 -3.642 1.00 0.00 O ATOM 153 CB LEU A 11 -14.709 -6.115 -3.427 1.00 0.00 C ATOM 154 CG LEU A 11 -14.483 -5.546 -4.829 1.00 0.00 C ATOM 155 CD1 LEU A 11 -15.324 -6.293 -5.866 1.00 0.00 C ATOM 156 CD2 LEU A 11 -14.745 -4.038 -4.857 1.00 0.00 C ATOM 0 H LEU A 11 -12.257 -6.559 -3.814 1.00 0.00 H new ATOM 0 HA LEU A 11 -14.328 -7.718 -2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -15.781 -6.236 -3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -14.364 -5.381 -2.698 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.437 -5.696 -5.094 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -15.145 -5.869 -6.854 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -15.047 -7.347 -5.868 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -16.380 -6.196 -5.616 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -14.577 -3.658 -5.865 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -15.776 -3.842 -4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -14.068 -3.538 -4.164 1.00 0.00 H new ATOM 168 N MET A 12 -13.946 -8.571 -5.261 1.00 0.00 N ATOM 169 CA MET A 12 -14.282 -9.592 -6.238 1.00 0.00 C ATOM 170 C MET A 12 -13.773 -10.965 -5.794 1.00 0.00 C ATOM 171 O MET A 12 -14.515 -11.945 -5.821 1.00 0.00 O ATOM 172 CB MET A 12 -13.662 -9.230 -7.589 1.00 0.00 C ATOM 173 CG MET A 12 -14.265 -10.074 -8.713 1.00 0.00 C ATOM 174 SD MET A 12 -14.684 -9.033 -10.101 1.00 0.00 S ATOM 175 CE MET A 12 -15.788 -7.880 -9.302 1.00 0.00 C ATOM 0 H MET A 12 -13.289 -7.864 -5.591 1.00 0.00 H new ATOM 0 HA MET A 12 -15.367 -9.639 -6.327 1.00 0.00 H new ATOM 0 HB2 MET A 12 -13.825 -8.172 -7.796 1.00 0.00 H new ATOM 0 HB3 MET A 12 -12.584 -9.385 -7.551 1.00 0.00 H new ATOM 0 HG2 MET A 12 -13.555 -10.841 -9.024 1.00 0.00 H new ATOM 0 HG3 MET A 12 -15.155 -10.591 -8.354 1.00 0.00 H new ATOM 0 HE1 MET A 12 -16.608 -7.634 -9.977 1.00 0.00 H new ATOM 0 HE2 MET A 12 -16.188 -8.330 -8.393 1.00 0.00 H new ATOM 0 HE3 MET A 12 -15.243 -6.971 -9.047 1.00 0.00 H new TER 185 MET A 12