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+ 146:sc= 0.0866 (180deg=-0.0903) 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= -0.124 K(o=-0.12,f=-1) USER MOD Single : A 12 MET CE :methyl -142:sc= -0.368 (180deg=-2.57!) 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 1.819 -1.313 -1.988 1.00 0.00 C ATOM 4 O ASP A 1 1.449 -2.315 -1.377 1.00 0.00 O ATOM 5 CB ASP A 1 3.577 0.112 -0.985 1.00 0.00 C ATOM 6 CG ASP A 1 4.129 -0.871 0.049 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.707 -2.035 0.113 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.043 -0.392 0.823 1.00 0.00 O ATOM 0 H1 ASP A 1 1.863 0.511 0.728 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.408 0.469 -0.146 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.167 -0.980 0.310 1.00 0.00 H new ATOM 0 HA ASP A 1 1.744 0.856 -1.835 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.105 -0.039 -1.926 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.799 1.127 -0.654 1.00 0.00 H new ATOM 14 N VAL A 2 2.028 -1.267 -3.296 1.00 0.00 N ATOM 15 CA VAL A 2 1.827 -2.440 -4.128 1.00 0.00 C ATOM 16 C VAL A 2 3.181 -3.090 -4.422 1.00 0.00 C ATOM 17 O VAL A 2 3.982 -2.547 -5.180 1.00 0.00 O ATOM 18 CB VAL A 2 1.060 -2.058 -5.396 1.00 0.00 C ATOM 19 CG1 VAL A 2 -0.218 -1.289 -5.052 1.00 0.00 C ATOM 20 CG2 VAL A 2 1.944 -1.254 -6.350 1.00 0.00 C ATOM 0 H VAL A 2 2.335 -0.435 -3.800 1.00 0.00 H new ATOM 0 HA VAL A 2 1.218 -3.178 -3.606 1.00 0.00 H new ATOM 0 HB VAL A 2 0.771 -2.978 -5.904 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.745 -1.029 -5.970 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.860 -1.911 -4.429 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.040 -0.378 -4.512 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.375 -0.995 -7.243 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.277 -0.342 -5.855 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.811 -1.851 -6.633 1.00 0.00 H new ATOM 30 N PRO A 3 3.399 -4.274 -3.789 1.00 0.00 N ATOM 31 CA PRO A 3 4.642 -5.003 -3.975 1.00 0.00 C ATOM 32 C PRO A 3 4.678 -5.687 -5.343 1.00 0.00 C ATOM 33 O PRO A 3 3.638 -6.067 -5.878 1.00 0.00 O ATOM 34 CB PRO A 3 4.698 -5.986 -2.817 1.00 0.00 C ATOM 35 CG PRO A 3 3.275 -6.095 -2.293 1.00 0.00 C ATOM 36 CD PRO A 3 2.472 -4.948 -2.885 1.00 0.00 C ATOM 0 HA PRO A 3 5.516 -4.352 -3.970 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.068 -6.957 -3.146 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.375 -5.634 -2.038 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.837 -7.053 -2.574 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.264 -6.047 -1.204 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.594 -5.313 -3.418 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.115 -4.272 -2.108 1.00 0.00 H new ATOM 44 N LYS A 4 5.886 -5.825 -5.869 1.00 0.00 N ATOM 45 CA LYS A 4 6.071 -6.457 -7.164 1.00 0.00 C ATOM 46 C LYS A 4 5.581 -7.905 -7.094 1.00 0.00 C ATOM 47 O LYS A 4 5.359 -8.540 -8.124 1.00 0.00 O ATOM 48 CB LYS A 4 7.524 -6.322 -7.624 1.00 0.00 C ATOM 49 CG LYS A 4 8.449 -7.207 -6.786 1.00 0.00 C ATOM 50 CD LYS A 4 9.278 -6.366 -5.812 1.00 0.00 C ATOM 51 CE LYS A 4 9.617 -7.164 -4.551 1.00 0.00 C ATOM 52 NZ LYS A 4 10.011 -6.254 -3.453 1.00 0.00 N ATOM 0 H LYS A 4 6.747 -5.510 -5.422 1.00 0.00 H new ATOM 0 HA LYS A 4 5.472 -5.953 -7.923 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.604 -6.599 -8.675 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.839 -5.282 -7.544 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.857 -7.935 -6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.113 -7.770 -7.442 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.197 -6.040 -6.299 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.725 -5.467 -5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.756 -7.759 -4.247 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.428 -7.862 -4.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.238 -6.811 -2.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.846 -5.705 -3.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.226 -5.605 -3.241 1.00 0.00 H new ATOM 65 N SER A 5 5.427 -8.385 -5.868 1.00 0.00 N ATOM 66 CA SER A 5 4.966 -9.746 -5.651 1.00 0.00 C ATOM 67 C SER A 5 3.485 -9.863 -6.017 1.00 0.00 C ATOM 68 O SER A 5 3.040 -10.907 -6.490 1.00 0.00 O ATOM 69 CB SER A 5 5.190 -10.178 -4.200 1.00 0.00 C ATOM 70 OG SER A 5 4.351 -9.465 -3.295 1.00 0.00 O ATOM 0 H SER A 5 5.613 -7.856 -5.016 1.00 0.00 H new ATOM 0 HA SER A 5 5.545 -10.409 -6.293 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.998 -11.247 -4.106 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.234 -10.016 -3.931 1.00 0.00 H new ATOM 0 HG SER A 5 4.523 -9.771 -2.380 1.00 0.00 H new ATOM 76 N ASP A 6 2.764 -8.776 -5.783 1.00 0.00 N ATOM 77 CA ASP A 6 1.342 -8.744 -6.081 1.00 0.00 C ATOM 78 C ASP A 6 1.123 -9.135 -7.544 1.00 0.00 C ATOM 79 O ASP A 6 0.208 -9.896 -7.857 1.00 0.00 O ATOM 80 CB ASP A 6 0.768 -7.341 -5.876 1.00 0.00 C ATOM 81 CG ASP A 6 -0.733 -7.210 -6.144 1.00 0.00 C ATOM 82 OD1 ASP A 6 -1.561 -7.390 -5.238 1.00 0.00 O ATOM 83 OD2 ASP A 6 -1.045 -6.907 -7.358 1.00 0.00 O ATOM 0 H ASP A 6 3.138 -7.912 -5.391 1.00 0.00 H new ATOM 0 HA ASP A 6 0.841 -9.441 -5.409 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.967 -7.030 -4.851 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.300 -6.648 -6.528 1.00 0.00 H new ATOM 89 N GLN A 7 1.978 -8.597 -8.401 1.00 0.00 N ATOM 90 CA GLN A 7 1.890 -8.880 -9.824 1.00 0.00 C ATOM 91 C GLN A 7 2.303 -10.326 -10.104 1.00 0.00 C ATOM 92 O GLN A 7 1.910 -10.903 -11.117 1.00 0.00 O ATOM 93 CB GLN A 7 2.742 -7.900 -10.632 1.00 0.00 C ATOM 94 CG GLN A 7 1.862 -6.945 -11.441 1.00 0.00 C ATOM 95 CD GLN A 7 1.732 -7.416 -12.891 1.00 0.00 C ATOM 96 OE1 GLN A 7 2.665 -7.921 -13.493 1.00 0.00 O ATOM 97 NE2 GLN A 7 0.525 -7.222 -13.417 1.00 0.00 N ATOM 0 H GLN A 7 2.735 -7.966 -8.138 1.00 0.00 H new ATOM 0 HA GLN A 7 0.854 -8.752 -10.136 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.382 -7.329 -9.959 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.399 -8.452 -11.304 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.874 -6.881 -10.985 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.289 -5.943 -11.417 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.212 -6.793 -12.857 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.337 -7.502 -14.380 1.00 0.00 H new ATOM 106 N PHE A 8 3.091 -10.871 -9.189 1.00 0.00 N ATOM 107 CA PHE A 8 3.563 -12.239 -9.325 1.00 0.00 C ATOM 108 C PHE A 8 2.498 -13.234 -8.860 1.00 0.00 C ATOM 109 O PHE A 8 2.295 -14.271 -9.490 1.00 0.00 O ATOM 110 CB PHE A 8 4.798 -12.377 -8.433 1.00 0.00 C ATOM 111 CG PHE A 8 6.125 -12.277 -9.187 1.00 0.00 C ATOM 112 CD1 PHE A 8 6.342 -13.047 -10.287 1.00 0.00 C ATOM 113 CD2 PHE A 8 7.088 -11.418 -8.758 1.00 0.00 C ATOM 114 CE1 PHE A 8 7.573 -12.954 -10.987 1.00 0.00 C ATOM 115 CE2 PHE A 8 8.320 -11.325 -9.458 1.00 0.00 C ATOM 116 CZ PHE A 8 8.536 -12.095 -10.558 1.00 0.00 C ATOM 0 H PHE A 8 3.415 -10.390 -8.350 1.00 0.00 H new ATOM 0 HA PHE A 8 3.790 -12.453 -10.369 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.768 -11.602 -7.667 1.00 0.00 H new ATOM 0 HB3 PHE A 8 4.756 -13.337 -7.918 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.577 -13.729 -10.628 1.00 0.00 H new ATOM 0 HD2 PHE A 8 6.916 -10.806 -7.885 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.745 -13.565 -11.860 1.00 0.00 H new ATOM 0 HE2 PHE A 8 9.085 -10.643 -9.117 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.473 -12.024 -11.091 1.00 0.00 H new ATOM 126 N VAL A 9 1.845 -12.884 -7.762 1.00 0.00 N ATOM 127 CA VAL A 9 0.806 -13.733 -7.205 1.00 0.00 C ATOM 128 C VAL A 9 -0.493 -13.521 -7.984 1.00 0.00 C ATOM 129 O VAL A 9 -1.347 -14.405 -8.027 1.00 0.00 O ATOM 130 CB VAL A 9 0.656 -13.463 -5.706 1.00 0.00 C ATOM 131 CG1 VAL A 9 1.889 -13.938 -4.937 1.00 0.00 C ATOM 132 CG2 VAL A 9 0.382 -11.981 -5.442 1.00 0.00 C ATOM 0 H VAL A 9 2.016 -12.023 -7.243 1.00 0.00 H new ATOM 0 HA VAL A 9 1.077 -14.784 -7.306 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.201 -14.032 -5.347 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.756 -13.734 -3.875 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.021 -15.010 -5.087 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.770 -13.409 -5.300 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.279 -11.815 -4.370 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.210 -11.384 -5.824 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.539 -11.686 -5.944 1.00 0.00 H new ATOM 142 N GLY A 10 -0.601 -12.343 -8.581 1.00 0.00 N ATOM 143 CA GLY A 10 -1.782 -12.003 -9.357 1.00 0.00 C ATOM 144 C GLY A 10 -1.913 -12.911 -10.582 1.00 0.00 C ATOM 145 O GLY A 10 -3.008 -13.368 -10.905 1.00 0.00 O ATOM 0 H GLY A 10 0.110 -11.612 -8.543 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.671 -12.097 -8.733 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.725 -10.962 -9.676 1.00 0.00 H new ATOM 149 N LEU A 11 -0.781 -13.144 -11.230 1.00 0.00 N ATOM 150 CA LEU A 11 -0.756 -13.991 -12.411 1.00 0.00 C ATOM 151 C LEU A 11 -0.758 -15.459 -11.980 1.00 0.00 C ATOM 152 O LEU A 11 -1.518 -16.265 -12.515 1.00 0.00 O ATOM 153 CB LEU A 11 0.421 -13.616 -13.313 1.00 0.00 C ATOM 154 CG LEU A 11 1.815 -13.808 -12.712 1.00 0.00 C ATOM 155 CD1 LEU A 11 2.204 -15.288 -12.691 1.00 0.00 C ATOM 156 CD2 LEU A 11 2.851 -12.954 -13.445 1.00 0.00 C ATOM 0 H LEU A 11 0.125 -12.761 -10.960 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.651 -13.834 -13.012 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.356 -14.208 -14.226 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.313 -12.571 -13.602 1.00 0.00 H new ATOM 0 HG LEU A 11 1.790 -13.466 -11.677 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.199 -15.397 -12.259 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.485 -15.845 -12.090 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.206 -15.678 -13.709 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.833 -13.109 -12.998 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.881 -13.241 -14.496 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.578 -11.902 -13.364 1.00 0.00 H new ATOM 168 N MET A 12 0.101 -15.762 -11.018 1.00 0.00 N ATOM 169 CA MET A 12 0.208 -17.119 -10.511 1.00 0.00 C ATOM 170 C MET A 12 -1.020 -17.492 -9.679 1.00 0.00 C ATOM 171 O MET A 12 -1.010 -17.361 -8.456 1.00 0.00 O ATOM 172 CB MET A 12 1.466 -17.244 -9.648 1.00 0.00 C ATOM 173 CG MET A 12 2.154 -18.592 -9.874 1.00 0.00 C ATOM 174 SD MET A 12 3.900 -18.451 -9.535 1.00 0.00 S ATOM 175 CE MET A 12 4.409 -17.465 -10.933 1.00 0.00 C ATOM 0 H MET A 12 0.729 -15.091 -10.576 1.00 0.00 H new ATOM 0 HA MET A 12 0.269 -17.800 -11.360 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.156 -16.435 -9.886 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.202 -17.138 -8.596 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.710 -19.349 -9.228 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.000 -18.920 -10.902 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.384 -17.805 -11.283 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.679 -17.568 -11.736 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.475 -16.419 -10.635 1.00 0.00 H new TER 185 MET A 12