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+ -165:sc= -0.085 (180deg=-0.427) 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= -0.0082 X(o=-0.0082,f=0) USER MOD Single : A 12 MET CE :methyl 179:sc= -4.47! (180deg=-4.51!) 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 1.502 -1.070 -2.178 1.00 0.00 C ATOM 4 O ASP A 1 1.705 -1.014 -3.390 1.00 0.00 O ATOM 5 CB ASP A 1 3.549 -0.324 -1.002 1.00 0.00 C ATOM 6 CG ASP A 1 4.503 0.863 -1.144 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.517 0.786 -1.854 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.167 1.917 -0.480 1.00 0.00 O ATOM 0 H1 ASP A 1 1.530 0.872 0.528 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.307 -0.048 -0.207 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.602 -0.824 0.571 1.00 0.00 H new ATOM 0 HA ASP A 1 1.990 0.993 -1.688 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.654 -0.738 0.001 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.855 -1.102 -1.701 1.00 0.00 H new ATOM 14 N VAL A 2 0.800 -2.020 -1.578 1.00 0.00 N ATOM 15 CA VAL A 2 0.199 -3.101 -2.340 1.00 0.00 C ATOM 16 C VAL A 2 -1.287 -2.805 -2.551 1.00 0.00 C ATOM 17 O VAL A 2 -2.077 -2.874 -1.610 1.00 0.00 O ATOM 18 CB VAL A 2 0.449 -4.437 -1.639 1.00 0.00 C ATOM 19 CG1 VAL A 2 1.946 -4.733 -1.541 1.00 0.00 C ATOM 20 CG2 VAL A 2 -0.207 -4.463 -0.257 1.00 0.00 C ATOM 0 H VAL A 2 0.634 -2.063 -0.573 1.00 0.00 H new ATOM 0 HA VAL A 2 0.659 -3.176 -3.325 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.009 -5.222 -2.241 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.096 -5.689 -1.038 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.374 -4.779 -2.542 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.437 -3.943 -0.972 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.014 -5.424 0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.207 -3.664 0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.282 -4.320 -0.362 1.00 0.00 H new ATOM 30 N PRO A 3 -1.633 -2.472 -3.823 1.00 0.00 N ATOM 31 CA PRO A 3 -3.010 -2.165 -4.169 1.00 0.00 C ATOM 32 C PRO A 3 -3.856 -3.438 -4.235 1.00 0.00 C ATOM 33 O PRO A 3 -3.319 -4.541 -4.325 1.00 0.00 O ATOM 34 CB PRO A 3 -2.928 -1.437 -5.501 1.00 0.00 C ATOM 35 CG PRO A 3 -1.561 -1.771 -6.076 1.00 0.00 C ATOM 36 CD PRO A 3 -0.724 -2.381 -4.963 1.00 0.00 C ATOM 0 HA PRO A 3 -3.503 -1.545 -3.421 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.724 -1.760 -6.172 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.043 -0.361 -5.366 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.657 -2.469 -6.908 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.081 -0.873 -6.466 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.344 -3.363 -5.246 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.141 -1.759 -4.731 1.00 0.00 H new ATOM 44 N LYS A 4 -5.166 -3.242 -4.188 1.00 0.00 N ATOM 45 CA LYS A 4 -6.092 -4.361 -4.241 1.00 0.00 C ATOM 46 C LYS A 4 -6.207 -4.854 -5.685 1.00 0.00 C ATOM 47 O LYS A 4 -6.582 -6.001 -5.925 1.00 0.00 O ATOM 48 CB LYS A 4 -7.433 -3.977 -3.613 1.00 0.00 C ATOM 49 CG LYS A 4 -7.258 -3.576 -2.147 1.00 0.00 C ATOM 50 CD LYS A 4 -6.886 -4.787 -1.288 1.00 0.00 C ATOM 51 CE LYS A 4 -8.030 -5.161 -0.344 1.00 0.00 C ATOM 52 NZ LYS A 4 -8.337 -6.605 -0.450 1.00 0.00 N ATOM 0 H LYS A 4 -5.608 -2.326 -4.114 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.716 -5.195 -3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.876 -3.151 -4.169 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.125 -4.816 -3.684 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.482 -2.815 -2.065 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.181 -3.132 -1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.648 -5.634 -1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.990 -4.565 -0.709 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.758 -4.915 0.682 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.917 -4.576 -0.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.116 -6.843 0.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.617 -6.830 -1.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.494 -7.159 -0.196 1.00 0.00 H new ATOM 65 N SER A 5 -5.879 -3.963 -6.609 1.00 0.00 N ATOM 66 CA SER A 5 -5.940 -4.293 -8.022 1.00 0.00 C ATOM 67 C SER A 5 -4.814 -5.264 -8.382 1.00 0.00 C ATOM 68 O SER A 5 -4.849 -5.898 -9.436 1.00 0.00 O ATOM 69 CB SER A 5 -5.852 -3.034 -8.886 1.00 0.00 C ATOM 70 OG SER A 5 -7.108 -2.699 -9.472 1.00 0.00 O ATOM 0 H SER A 5 -5.570 -3.012 -6.406 1.00 0.00 H new ATOM 0 HA SER A 5 -6.900 -4.770 -8.220 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.502 -2.200 -8.277 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.114 -3.186 -9.673 1.00 0.00 H new ATOM 0 HG SER A 5 -7.010 -1.889 -10.014 1.00 0.00 H new ATOM 76 N ASP A 6 -3.841 -5.350 -7.487 1.00 0.00 N ATOM 77 CA ASP A 6 -2.706 -6.233 -7.697 1.00 0.00 C ATOM 78 C ASP A 6 -3.105 -7.664 -7.331 1.00 0.00 C ATOM 79 O ASP A 6 -2.604 -8.621 -7.920 1.00 0.00 O ATOM 80 CB ASP A 6 -1.525 -5.831 -6.812 1.00 0.00 C ATOM 81 CG ASP A 6 -0.279 -6.707 -6.960 1.00 0.00 C ATOM 82 OD1 ASP A 6 0.207 -7.296 -5.983 1.00 0.00 O ATOM 83 OD2 ASP A 6 0.202 -6.774 -8.155 1.00 0.00 O ATOM 0 H ASP A 6 -3.815 -4.823 -6.614 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.412 -6.162 -8.744 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.255 -4.800 -7.039 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.846 -5.855 -5.771 1.00 0.00 H new ATOM 89 N GLN A 7 -4.004 -7.765 -6.363 1.00 0.00 N ATOM 90 CA GLN A 7 -4.476 -9.064 -5.912 1.00 0.00 C ATOM 91 C GLN A 7 -5.443 -9.661 -6.936 1.00 0.00 C ATOM 92 O GLN A 7 -5.631 -10.876 -6.983 1.00 0.00 O ATOM 93 CB GLN A 7 -5.131 -8.961 -4.534 1.00 0.00 C ATOM 94 CG GLN A 7 -4.182 -9.450 -3.438 1.00 0.00 C ATOM 95 CD GLN A 7 -4.601 -8.910 -2.069 1.00 0.00 C ATOM 96 OE1 GLN A 7 -5.696 -9.148 -1.587 1.00 0.00 O ATOM 97 NE2 GLN A 7 -3.670 -8.171 -1.471 1.00 0.00 N ATOM 0 H GLN A 7 -4.418 -6.969 -5.878 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.618 -9.730 -5.820 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.415 -7.927 -4.339 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.047 -9.552 -4.518 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.176 -10.540 -3.417 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.165 -9.130 -3.663 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.773 -8.011 -1.930 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.853 -7.765 -0.553 1.00 0.00 H new ATOM 106 N PHE A 8 -6.031 -8.779 -7.732 1.00 0.00 N ATOM 107 CA PHE A 8 -6.976 -9.204 -8.751 1.00 0.00 C ATOM 108 C PHE A 8 -6.247 -9.698 -10.002 1.00 0.00 C ATOM 109 O PHE A 8 -6.643 -10.696 -10.602 1.00 0.00 O ATOM 110 CB PHE A 8 -7.820 -7.982 -9.115 1.00 0.00 C ATOM 111 CG PHE A 8 -9.192 -7.948 -8.438 1.00 0.00 C ATOM 112 CD1 PHE A 8 -9.280 -7.896 -7.082 1.00 0.00 C ATOM 113 CD2 PHE A 8 -10.323 -7.971 -9.193 1.00 0.00 C ATOM 114 CE1 PHE A 8 -10.553 -7.865 -6.454 1.00 0.00 C ATOM 115 CE2 PHE A 8 -11.596 -7.940 -8.564 1.00 0.00 C ATOM 116 CZ PHE A 8 -11.684 -7.888 -7.208 1.00 0.00 C ATOM 0 H PHE A 8 -5.871 -7.772 -7.692 1.00 0.00 H new ATOM 0 HA PHE A 8 -7.588 -10.023 -8.373 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.271 -7.080 -8.845 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.959 -7.958 -10.196 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.382 -7.878 -6.483 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.253 -8.013 -10.270 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.623 -7.823 -5.377 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.495 -7.958 -9.163 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.652 -7.865 -6.730 1.00 0.00 H new ATOM 126 N VAL A 9 -5.195 -8.975 -10.359 1.00 0.00 N ATOM 127 CA VAL A 9 -4.409 -9.326 -11.529 1.00 0.00 C ATOM 128 C VAL A 9 -3.446 -10.460 -11.170 1.00 0.00 C ATOM 129 O VAL A 9 -3.026 -11.222 -12.040 1.00 0.00 O ATOM 130 CB VAL A 9 -3.696 -8.086 -12.072 1.00 0.00 C ATOM 131 CG1 VAL A 9 -4.698 -7.092 -12.662 1.00 0.00 C ATOM 132 CG2 VAL A 9 -2.843 -7.425 -10.987 1.00 0.00 C ATOM 0 H VAL A 9 -4.869 -8.148 -9.858 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.055 -9.689 -12.328 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.030 -8.406 -12.873 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.165 -6.220 -13.041 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.244 -7.566 -13.478 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.400 -6.781 -11.888 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.347 -6.546 -11.399 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.481 -7.125 -10.155 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.093 -8.132 -10.633 1.00 0.00 H new ATOM 142 N GLY A 10 -3.124 -10.536 -9.887 1.00 0.00 N ATOM 143 CA GLY A 10 -2.219 -11.563 -9.402 1.00 0.00 C ATOM 144 C GLY A 10 -2.597 -12.936 -9.961 1.00 0.00 C ATOM 145 O GLY A 10 -1.731 -13.695 -10.394 1.00 0.00 O ATOM 0 H GLY A 10 -3.474 -9.902 -9.168 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.197 -11.318 -9.691 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.245 -11.590 -8.313 1.00 0.00 H new ATOM 149 N LEU A 11 -3.893 -13.214 -9.934 1.00 0.00 N ATOM 150 CA LEU A 11 -4.397 -14.482 -10.433 1.00 0.00 C ATOM 151 C LEU A 11 -4.490 -14.424 -11.959 1.00 0.00 C ATOM 152 O LEU A 11 -4.055 -15.347 -12.646 1.00 0.00 O ATOM 153 CB LEU A 11 -5.718 -14.840 -9.749 1.00 0.00 C ATOM 154 CG LEU A 11 -6.879 -13.871 -9.985 1.00 0.00 C ATOM 155 CD1 LEU A 11 -7.479 -14.063 -11.379 1.00 0.00 C ATOM 156 CD2 LEU A 11 -7.933 -14.000 -8.884 1.00 0.00 C ATOM 0 H LEU A 11 -4.609 -12.582 -9.574 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.708 -15.290 -10.186 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.023 -15.830 -10.087 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.541 -14.910 -8.676 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.490 -12.854 -9.940 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.302 -13.362 -11.521 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.713 -13.881 -12.133 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.850 -15.083 -11.478 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.747 -13.301 -9.076 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.324 -15.017 -8.872 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.480 -13.774 -7.919 1.00 0.00 H new ATOM 168 N MET A 12 -5.059 -13.330 -12.444 1.00 0.00 N ATOM 169 CA MET A 12 -5.216 -13.141 -13.876 1.00 0.00 C ATOM 170 C MET A 12 -4.057 -12.324 -14.451 1.00 0.00 C ATOM 171 O MET A 12 -3.619 -12.567 -15.574 1.00 0.00 O ATOM 172 CB MET A 12 -6.536 -12.419 -14.154 1.00 0.00 C ATOM 173 CG MET A 12 -6.641 -12.015 -15.626 1.00 0.00 C ATOM 174 SD MET A 12 -6.858 -10.248 -15.760 1.00 0.00 S ATOM 175 CE MET A 12 -5.242 -9.697 -15.239 1.00 0.00 C ATOM 0 H MET A 12 -5.417 -12.566 -11.871 1.00 0.00 H new ATOM 0 HA MET A 12 -5.219 -14.120 -14.355 1.00 0.00 H new ATOM 0 HB2 MET A 12 -7.372 -13.067 -13.891 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.609 -11.533 -13.524 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.742 -12.321 -16.161 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.480 -12.529 -16.094 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.198 -8.609 -15.281 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.056 -10.029 -14.217 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.484 -10.117 -15.900 1.00 0.00 H new TER 185 MET A 12