USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 105 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -171:sc= -0.0164 (180deg=-0.202) USER MOD Single : A 5 MET CE :methyl -163:sc= -0.114 (180deg=-0.667) USER MOD Single : A 6 LYS NZ :NH3+ -168:sc= -0.0814 (180deg=-0.32) USER MOD Single : A 9 SER OG : rot -13:sc= 0.782 USER MOD Single : A 10 LYS NZ :NH3+ -108:sc= 0.716 (180deg=0.0229) USER MOD Single : A 12 LYS NZ :NH3+ -123:sc= 1.25 (180deg=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.666 -2.530 -1.260 1.00 0.00 N ATOM 2 CA MET A 1 -5.750 -2.498 -0.089 1.00 0.00 C ATOM 3 C MET A 1 -4.752 -1.354 -0.214 1.00 0.00 C ATOM 4 O MET A 1 -4.671 -0.489 0.658 1.00 0.00 O ATOM 5 CB MET A 1 -4.994 -3.825 0.028 1.00 0.00 C ATOM 6 CG MET A 1 -5.899 -5.043 0.060 1.00 0.00 C ATOM 7 SD MET A 1 -5.002 -6.569 0.407 1.00 0.00 S ATOM 8 CE MET A 1 -6.322 -7.775 0.289 1.00 0.00 C ATOM 0 H1 MET A 1 -7.429 -3.214 -1.085 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.075 -1.585 -1.407 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.135 -2.813 -2.108 1.00 0.00 H new ATOM 0 HA MET A 1 -6.352 -2.343 0.807 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.306 -3.916 -0.813 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.389 -3.809 0.934 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.669 -4.899 0.818 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.409 -5.136 -0.899 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.923 -8.771 0.480 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.092 -7.545 1.026 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.756 -7.743 -0.710 1.00 0.00 H new ATOM 20 N ASP A 2 -3.993 -1.360 -1.305 1.00 0.00 N ATOM 21 CA ASP A 2 -2.994 -0.327 -1.551 1.00 0.00 C ATOM 22 C ASP A 2 -1.984 -0.271 -0.411 1.00 0.00 C ATOM 23 O ASP A 2 -1.956 0.680 0.371 1.00 0.00 O ATOM 24 CB ASP A 2 -3.665 1.035 -1.738 1.00 0.00 C ATOM 25 CG ASP A 2 -4.594 1.065 -2.936 1.00 0.00 C ATOM 26 OD1 ASP A 2 -5.786 0.733 -2.771 1.00 0.00 O ATOM 27 OD2 ASP A 2 -4.130 1.420 -4.039 1.00 0.00 O ATOM 0 H ASP A 2 -4.051 -2.071 -2.034 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.462 -0.579 -2.468 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.228 1.285 -0.839 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.899 1.801 -1.857 1.00 0.00 H new ATOM 32 N VAL A 3 -1.161 -1.307 -0.329 1.00 0.00 N ATOM 33 CA VAL A 3 -0.139 -1.410 0.704 1.00 0.00 C ATOM 34 C VAL A 3 1.069 -2.174 0.166 1.00 0.00 C ATOM 35 O VAL A 3 2.166 -2.108 0.721 1.00 0.00 O ATOM 36 CB VAL A 3 -0.700 -2.112 1.961 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.499 -3.347 1.574 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.410 -2.473 2.939 1.00 0.00 C ATOM 0 H VAL A 3 -1.182 -2.097 -0.974 1.00 0.00 H new ATOM 0 HA VAL A 3 0.172 -0.404 0.986 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.368 -1.411 2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.885 -3.827 2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.331 -3.056 0.932 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.854 -4.044 1.039 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.020 -2.965 3.812 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.117 -3.146 2.454 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.928 -1.567 3.252 1.00 0.00 H new ATOM 48 N PHE A 4 0.846 -2.884 -0.934 1.00 0.00 N ATOM 49 CA PHE A 4 1.900 -3.665 -1.578 1.00 0.00 C ATOM 50 C PHE A 4 3.067 -2.761 -1.952 1.00 0.00 C ATOM 51 O PHE A 4 4.193 -2.954 -1.492 1.00 0.00 O ATOM 52 CB PHE A 4 1.369 -4.364 -2.838 1.00 0.00 C ATOM 53 CG PHE A 4 -0.128 -4.500 -2.876 1.00 0.00 C ATOM 54 CD1 PHE A 4 -0.922 -3.440 -3.289 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.742 -5.684 -2.499 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.296 -3.557 -3.322 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.119 -5.808 -2.531 1.00 0.00 C ATOM 58 CZ PHE A 4 -2.897 -4.743 -2.942 1.00 0.00 C ATOM 0 H PHE A 4 -0.059 -2.936 -1.402 1.00 0.00 H new ATOM 0 HA PHE A 4 2.239 -4.424 -0.873 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.695 -3.806 -3.716 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.816 -5.356 -2.907 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.459 -2.512 -3.588 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.138 -6.519 -2.177 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.902 -2.723 -3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.585 -6.736 -2.235 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.973 -4.837 -2.966 1.00 0.00 H new ATOM 68 N MET A 5 2.782 -1.771 -2.792 1.00 0.00 N ATOM 69 CA MET A 5 3.791 -0.818 -3.231 1.00 0.00 C ATOM 70 C MET A 5 4.276 0.027 -2.059 1.00 0.00 C ATOM 71 O MET A 5 3.508 0.344 -1.149 1.00 0.00 O ATOM 72 CB MET A 5 3.220 0.082 -4.328 1.00 0.00 C ATOM 73 CG MET A 5 3.273 -0.538 -5.715 1.00 0.00 C ATOM 74 SD MET A 5 4.953 -0.935 -6.236 1.00 0.00 S ATOM 75 CE MET A 5 5.727 0.679 -6.153 1.00 0.00 C ATOM 0 H MET A 5 1.854 -1.609 -3.183 1.00 0.00 H new ATOM 0 HA MET A 5 4.640 -1.372 -3.632 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.185 0.323 -4.086 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.772 1.022 -4.338 1.00 0.00 H new ATOM 0 HG2 MET A 5 2.670 -1.446 -5.726 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.827 0.150 -6.433 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.658 0.666 -6.720 1.00 0.00 H new ATOM 0 HE2 MET A 5 5.055 1.427 -6.575 1.00 0.00 H new ATOM 0 HE3 MET A 5 5.939 0.928 -5.113 1.00 0.00 H new ATOM 85 N LYS A 6 5.555 0.390 -2.087 1.00 0.00 N ATOM 86 CA LYS A 6 6.145 1.196 -1.023 1.00 0.00 C ATOM 87 C LYS A 6 5.666 2.640 -1.093 1.00 0.00 C ATOM 88 O LYS A 6 6.004 3.458 -0.235 1.00 0.00 O ATOM 89 CB LYS A 6 7.672 1.149 -1.109 1.00 0.00 C ATOM 90 CG LYS A 6 8.248 -0.259 -1.041 1.00 0.00 C ATOM 91 CD LYS A 6 7.890 -0.957 0.265 1.00 0.00 C ATOM 92 CE LYS A 6 8.464 -0.228 1.472 1.00 0.00 C ATOM 93 NZ LYS A 6 9.938 -0.056 1.368 1.00 0.00 N ATOM 0 H LYS A 6 6.202 0.139 -2.834 1.00 0.00 H new ATOM 0 HA LYS A 6 5.825 0.777 -0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.989 1.616 -2.041 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.091 1.743 -0.296 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.874 -0.845 -1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.332 -0.213 -1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.806 -1.018 0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.266 -1.980 0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.990 0.749 1.565 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.227 -0.785 2.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.317 0.256 2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.375 -0.962 1.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.154 0.658 0.643 1.00 0.00 H new ATOM 107 N GLY A 7 4.880 2.953 -2.118 1.00 0.00 N ATOM 108 CA GLY A 7 4.372 4.303 -2.277 1.00 0.00 C ATOM 109 C GLY A 7 3.215 4.384 -3.253 1.00 0.00 C ATOM 110 O GLY A 7 3.418 4.407 -4.467 1.00 0.00 O ATOM 0 H GLY A 7 4.586 2.296 -2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.050 4.682 -1.307 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.178 4.951 -2.621 1.00 0.00 H new ATOM 114 N LEU A 8 1.995 4.426 -2.722 1.00 0.00 N ATOM 115 CA LEU A 8 0.802 4.510 -3.554 1.00 0.00 C ATOM 116 C LEU A 8 -0.385 5.045 -2.752 1.00 0.00 C ATOM 117 O LEU A 8 -1.221 5.777 -3.281 1.00 0.00 O ATOM 118 CB LEU A 8 0.462 3.138 -4.152 1.00 0.00 C ATOM 119 CG LEU A 8 -0.151 2.122 -3.182 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.548 0.852 -3.922 1.00 0.00 C ATOM 121 CD2 LEU A 8 0.817 1.799 -2.053 1.00 0.00 C ATOM 0 H LEU A 8 1.809 4.403 -1.719 1.00 0.00 H new ATOM 0 HA LEU A 8 1.008 5.204 -4.369 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.231 3.285 -4.980 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.373 2.709 -4.570 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.047 2.565 -2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.982 0.141 -3.218 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.281 1.093 -4.692 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.334 0.411 -4.386 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.360 1.076 -1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.733 1.379 -2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.052 2.711 -1.504 1.00 0.00 H new ATOM 133 N SER A 9 -0.446 4.676 -1.476 1.00 0.00 N ATOM 134 CA SER A 9 -1.526 5.114 -0.599 1.00 0.00 C ATOM 135 C SER A 9 -1.131 4.958 0.866 1.00 0.00 C ATOM 136 O SER A 9 -1.292 5.880 1.665 1.00 0.00 O ATOM 137 CB SER A 9 -2.798 4.312 -0.876 1.00 0.00 C ATOM 138 OG SER A 9 -3.256 4.516 -2.202 1.00 0.00 O ATOM 0 H SER A 9 0.242 4.073 -1.026 1.00 0.00 H new ATOM 0 HA SER A 9 -1.716 6.168 -0.801 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.604 3.252 -0.715 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.576 4.605 -0.171 1.00 0.00 H new ATOM 0 HG SER A 9 -2.788 5.282 -2.596 1.00 0.00 H new ATOM 144 N LYS A 10 -0.607 3.783 1.207 1.00 0.00 N ATOM 145 CA LYS A 10 -0.186 3.492 2.571 1.00 0.00 C ATOM 146 C LYS A 10 -1.301 3.794 3.569 1.00 0.00 C ATOM 147 O LYS A 10 -1.210 4.744 4.349 1.00 0.00 O ATOM 148 CB LYS A 10 1.074 4.291 2.920 1.00 0.00 C ATOM 149 CG LYS A 10 2.141 4.268 1.832 1.00 0.00 C ATOM 150 CD LYS A 10 2.358 2.873 1.263 1.00 0.00 C ATOM 151 CE LYS A 10 2.686 1.858 2.345 1.00 0.00 C ATOM 152 NZ LYS A 10 3.081 0.542 1.774 1.00 0.00 N ATOM 0 H LYS A 10 -0.464 3.014 0.552 1.00 0.00 H new ATOM 0 HA LYS A 10 0.042 2.428 2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.793 5.325 3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.500 3.894 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.851 4.945 1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.080 4.641 2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.462 2.556 0.729 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.169 2.901 0.535 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.495 2.240 2.968 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.820 1.727 2.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.320 -0.148 1.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.248 0.643 0.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.952 0.210 2.236 1.00 0.00 H new ATOM 166 N ALA A 11 -2.353 2.983 3.536 1.00 0.00 N ATOM 167 CA ALA A 11 -3.485 3.159 4.437 1.00 0.00 C ATOM 168 C ALA A 11 -3.468 2.111 5.544 1.00 0.00 C ATOM 169 O ALA A 11 -4.061 2.304 6.606 1.00 0.00 O ATOM 170 CB ALA A 11 -4.792 3.090 3.663 1.00 0.00 C ATOM 0 H ALA A 11 -2.445 2.196 2.894 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.402 4.143 4.899 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.629 3.223 4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.811 3.878 2.910 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.875 2.119 3.174 1.00 0.00 H new ATOM 176 N LYS A 12 -2.786 1.001 5.285 1.00 0.00 N ATOM 177 CA LYS A 12 -2.683 -0.082 6.257 1.00 0.00 C ATOM 178 C LYS A 12 -1.969 0.389 7.520 1.00 0.00 C ATOM 179 O LYS A 12 -0.721 0.340 7.547 1.00 0.00 O ATOM 180 CB LYS A 12 -1.936 -1.272 5.646 1.00 0.00 C ATOM 181 CG LYS A 12 -2.828 -2.250 4.891 1.00 0.00 C ATOM 182 CD LYS A 12 -3.590 -1.576 3.762 1.00 0.00 C ATOM 183 CE LYS A 12 -5.035 -1.315 4.156 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.858 -0.861 3.001 1.00 0.00 N ATOM 185 OXT LYS A 12 -2.664 0.804 8.471 1.00 0.00 O ATOM 0 H LYS A 12 -2.295 0.827 4.408 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.692 -0.395 6.527 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.171 -0.896 4.966 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.419 -1.809 6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.218 -3.057 4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.536 -2.704 5.585 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.105 -0.635 3.503 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.560 -2.205 2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.467 -2.225 4.572 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.065 -0.560 4.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.289 0.059 3.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.254 -0.767 2.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.607 -1.558 2.813 1.00 0.00 H new TER 199 LYS A 12