USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 GLY N :NH3+ -126:sc= 0.0776 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 133:sc= 0.0826 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.616 -3.115 1.006 1.00 0.00 N ATOM 2 CA GLY A 1 4.491 -2.458 -0.282 1.00 0.00 C ATOM 3 C GLY A 1 3.124 -2.659 -0.905 1.00 0.00 C ATOM 4 O GLY A 1 2.212 -3.179 -0.263 1.00 0.00 O ATOM 0 H1 GLY A 1 4.927 -2.425 1.719 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.695 -3.510 1.285 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.315 -3.882 0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.679 -1.391 -0.162 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.255 -2.842 -0.958 1.00 0.00 H new ATOM 8 N PHE A 2 2.981 -2.244 -2.160 1.00 0.00 N ATOM 9 CA PHE A 2 1.714 -2.379 -2.869 1.00 0.00 C ATOM 10 C PHE A 2 1.875 -3.257 -4.107 1.00 0.00 C ATOM 11 O PHE A 2 2.969 -3.742 -4.399 1.00 0.00 O ATOM 12 CB PHE A 2 1.182 -1.003 -3.272 1.00 0.00 C ATOM 13 CG PHE A 2 2.263 0.014 -3.503 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.024 -0.015 -4.660 1.00 0.00 C ATOM 15 CD2 PHE A 2 2.518 1.000 -2.563 1.00 0.00 C ATOM 16 CE1 PHE A 2 4.020 0.919 -4.876 1.00 0.00 C ATOM 17 CE2 PHE A 2 3.511 1.937 -2.773 1.00 0.00 C ATOM 18 CZ PHE A 2 4.264 1.896 -3.931 1.00 0.00 C ATOM 0 H PHE A 2 3.726 -1.812 -2.706 1.00 0.00 H new ATOM 0 HA PHE A 2 0.999 -2.855 -2.198 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.589 -1.104 -4.181 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.512 -0.639 -2.493 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.837 -0.777 -5.402 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.933 1.036 -1.656 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.606 0.885 -5.782 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.699 2.701 -2.033 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.042 2.627 -4.097 1.00 0.00 H new ATOM 28 N ILE A 3 0.779 -3.456 -4.831 1.00 0.00 N ATOM 29 CA ILE A 3 0.798 -4.274 -6.037 1.00 0.00 C ATOM 30 C ILE A 3 1.921 -3.844 -6.975 1.00 0.00 C ATOM 31 O ILE A 3 2.726 -4.665 -7.414 1.00 0.00 O ATOM 32 CB ILE A 3 -0.543 -4.197 -6.791 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.679 -4.724 -5.911 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.466 -4.982 -8.091 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.964 -3.938 -6.048 1.00 0.00 C ATOM 0 H ILE A 3 -0.134 -3.062 -4.603 1.00 0.00 H new ATOM 0 HA ILE A 3 0.968 -5.302 -5.718 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.748 -3.154 -7.031 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.871 -5.766 -6.166 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.360 -4.704 -4.869 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.421 -4.918 -8.612 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.320 -4.566 -8.721 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.241 -6.026 -7.873 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.725 -4.368 -5.396 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.788 -2.900 -5.765 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.307 -3.979 -7.082 1.00 0.00 H new ATOM 47 N VAL A 4 1.969 -2.550 -7.277 1.00 0.00 N ATOM 48 CA VAL A 4 2.995 -2.010 -8.161 1.00 0.00 C ATOM 49 C VAL A 4 4.387 -2.451 -7.721 1.00 0.00 C ATOM 50 O VAL A 4 5.273 -2.665 -8.549 1.00 0.00 O ATOM 51 CB VAL A 4 2.946 -0.471 -8.203 1.00 0.00 C ATOM 52 CG1 VAL A 4 3.929 0.067 -9.232 1.00 0.00 C ATOM 53 CG2 VAL A 4 1.533 0.008 -8.501 1.00 0.00 C ATOM 0 H VAL A 4 1.310 -1.857 -6.923 1.00 0.00 H new ATOM 0 HA VAL A 4 2.791 -2.400 -9.158 1.00 0.00 H new ATOM 0 HB VAL A 4 3.236 -0.088 -7.225 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.880 1.156 -9.247 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.939 -0.247 -8.969 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.673 -0.322 -10.218 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.516 1.098 -8.527 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.212 -0.383 -9.467 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.857 -0.347 -7.723 1.00 0.00 H new ATOM 63 N LYS A 5 4.573 -2.585 -6.413 1.00 0.00 N ATOM 64 CA LYS A 5 5.856 -3.003 -5.861 1.00 0.00 C ATOM 65 C LYS A 5 6.127 -4.473 -6.164 1.00 0.00 C ATOM 66 O LYS A 5 7.138 -4.813 -6.778 1.00 0.00 O ATOM 67 CB LYS A 5 5.884 -2.770 -4.348 1.00 0.00 C ATOM 68 CG LYS A 5 7.008 -1.854 -3.895 1.00 0.00 C ATOM 69 CD LYS A 5 6.469 -0.580 -3.265 1.00 0.00 C ATOM 70 CE LYS A 5 7.405 -0.052 -2.189 1.00 0.00 C ATOM 71 NZ LYS A 5 7.310 1.428 -2.049 1.00 0.00 N ATOM 0 H LYS A 5 3.851 -2.410 -5.714 1.00 0.00 H new ATOM 0 HA LYS A 5 6.637 -2.404 -6.330 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.931 -2.343 -4.037 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.983 -3.731 -3.843 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.638 -2.378 -3.177 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.639 -1.601 -4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.333 0.179 -4.035 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.488 -0.774 -2.832 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.165 -0.523 -1.236 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.431 -0.329 -2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.231 1.677 -1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.162 1.870 -2.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.471 1.772 -2.558 1.00 0.00 H new ATOM 85 N ARG A 6 5.216 -5.339 -5.732 1.00 0.00 N ATOM 86 CA ARG A 6 5.357 -6.772 -5.958 1.00 0.00 C ATOM 87 C ARG A 6 5.485 -7.078 -7.448 1.00 0.00 C ATOM 88 O ARG A 6 6.414 -7.765 -7.874 1.00 0.00 O ATOM 89 CB ARG A 6 4.159 -7.523 -5.373 1.00 0.00 C ATOM 90 CG ARG A 6 4.158 -7.578 -3.854 1.00 0.00 C ATOM 91 CD ARG A 6 4.223 -9.011 -3.349 1.00 0.00 C ATOM 92 NE ARG A 6 4.936 -9.111 -2.078 1.00 0.00 N ATOM 93 CZ ARG A 6 5.230 -10.265 -1.490 1.00 0.00 C ATOM 94 NH1 ARG A 6 4.876 -11.410 -2.055 1.00 0.00 N ATOM 95 NH2 ARG A 6 5.882 -10.274 -0.334 1.00 0.00 N ATOM 0 H ARG A 6 4.373 -5.073 -5.224 1.00 0.00 H new ATOM 0 HA ARG A 6 6.266 -7.105 -5.457 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.240 -7.044 -5.711 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.152 -8.540 -5.765 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.008 -7.016 -3.468 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.258 -7.097 -3.472 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.212 -9.399 -3.229 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.718 -9.635 -4.093 1.00 0.00 H new ATOM 0 HE ARG A 6 5.224 -8.248 -1.617 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.376 -11.407 -2.944 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.103 -12.295 -1.601 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.157 -9.394 0.103 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.108 -11.160 0.117 1.00 0.00 H new ATOM 109 N PHE A 7 4.546 -6.563 -8.234 1.00 0.00 N ATOM 110 CA PHE A 7 4.552 -6.782 -9.676 1.00 0.00 C ATOM 111 C PHE A 7 5.908 -6.421 -10.275 1.00 0.00 C ATOM 112 O PHE A 7 6.560 -7.250 -10.911 1.00 0.00 O ATOM 113 CB PHE A 7 3.451 -5.955 -10.343 1.00 0.00 C ATOM 114 CG PHE A 7 2.894 -6.590 -11.586 1.00 0.00 C ATOM 115 CD1 PHE A 7 1.988 -7.634 -11.500 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.279 -6.143 -12.840 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.474 -8.220 -12.642 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.768 -6.724 -13.985 1.00 0.00 C ATOM 119 CZ PHE A 7 1.865 -7.765 -13.885 1.00 0.00 C ATOM 0 H PHE A 7 3.771 -5.991 -7.897 1.00 0.00 H new ATOM 0 HA PHE A 7 4.364 -7.840 -9.859 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.641 -5.800 -9.630 1.00 0.00 H new ATOM 0 HB3 PHE A 7 3.848 -4.971 -10.594 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.679 -7.995 -10.530 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.987 -5.331 -12.923 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.767 -9.033 -12.561 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.074 -6.365 -14.957 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.466 -8.222 -14.778 1.00 0.00 H new ATOM 129 N LYS A 8 6.327 -5.177 -10.068 1.00 0.00 N ATOM 130 CA LYS A 8 7.606 -4.704 -10.586 1.00 0.00 C ATOM 131 C LYS A 8 8.734 -5.657 -10.203 1.00 0.00 C ATOM 132 O LYS A 8 9.671 -5.865 -10.974 1.00 0.00 O ATOM 133 CB LYS A 8 7.906 -3.301 -10.055 1.00 0.00 C ATOM 134 CG LYS A 8 7.229 -2.194 -10.844 1.00 0.00 C ATOM 135 CD LYS A 8 8.140 -1.646 -11.930 1.00 0.00 C ATOM 136 CE LYS A 8 8.187 -0.126 -11.903 1.00 0.00 C ATOM 137 NZ LYS A 8 8.879 0.429 -13.100 1.00 0.00 N ATOM 0 H LYS A 8 5.800 -4.478 -9.545 1.00 0.00 H new ATOM 0 HA LYS A 8 7.539 -4.668 -11.673 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.588 -3.240 -9.014 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.984 -3.139 -10.069 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.313 -2.575 -11.295 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.941 -1.388 -10.169 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.146 -2.045 -11.798 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.789 -1.983 -12.905 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.172 0.268 -11.855 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.700 0.206 -11.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.890 1.467 -13.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.856 0.073 -13.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.375 0.134 -13.960 1.00 0.00 H new ATOM 151 N ILE A 9 8.637 -6.232 -9.009 1.00 0.00 N ATOM 152 CA ILE A 9 9.648 -7.164 -8.526 1.00 0.00 C ATOM 153 C ILE A 9 9.533 -8.513 -9.228 1.00 0.00 C ATOM 154 O ILE A 9 10.539 -9.156 -9.531 1.00 0.00 O ATOM 155 CB ILE A 9 9.536 -7.378 -7.005 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.759 -6.058 -6.264 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.536 -8.427 -6.543 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.056 -5.990 -4.927 1.00 0.00 C ATOM 0 H ILE A 9 7.869 -6.069 -8.358 1.00 0.00 H new ATOM 0 HA ILE A 9 10.618 -6.721 -8.752 1.00 0.00 H new ATOM 0 HB ILE A 9 8.532 -7.736 -6.776 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.828 -5.913 -6.111 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.412 -5.236 -6.890 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.445 -8.567 -5.466 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.334 -9.370 -7.050 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.547 -8.096 -6.781 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.258 -5.027 -4.458 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.982 -6.103 -5.074 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.420 -6.791 -4.283 1.00 0.00 H new ATOM 170 N LEU A 10 8.300 -8.936 -9.486 1.00 0.00 N ATOM 171 CA LEU A 10 8.052 -10.208 -10.155 1.00 0.00 C ATOM 172 C LEU A 10 8.586 -10.186 -11.583 1.00 0.00 C ATOM 173 O LEU A 10 8.966 -11.220 -12.132 1.00 0.00 O ATOM 174 CB LEU A 10 6.554 -10.519 -10.163 1.00 0.00 C ATOM 175 CG LEU A 10 5.832 -10.307 -11.494 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.990 -11.527 -12.387 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.360 -10.002 -11.259 1.00 0.00 C ATOM 0 H LEU A 10 7.457 -8.417 -9.242 1.00 0.00 H new ATOM 0 HA LEU A 10 8.576 -10.988 -9.603 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.417 -11.557 -9.860 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.071 -9.900 -9.408 1.00 0.00 H new ATOM 0 HG LEU A 10 6.283 -9.453 -11.999 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.470 -11.358 -13.330 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.048 -11.700 -12.583 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.566 -12.399 -11.890 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.862 -9.854 -12.217 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.895 -10.836 -10.733 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.267 -9.097 -10.658 1.00 0.00 H new ATOM 189 N VAL A 11 8.614 -8.998 -12.181 1.00 0.00 N ATOM 190 CA VAL A 11 9.105 -8.840 -13.544 1.00 0.00 C ATOM 191 C VAL A 11 10.593 -8.509 -13.558 1.00 0.00 C ATOM 192 O VAL A 11 11.436 -9.398 -13.676 1.00 0.00 O ATOM 193 CB VAL A 11 8.337 -7.734 -14.292 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.866 -8.099 -14.423 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.502 -6.398 -13.583 1.00 0.00 C ATOM 0 H VAL A 11 8.302 -8.132 -11.742 1.00 0.00 H new ATOM 0 HA VAL A 11 8.943 -9.791 -14.051 1.00 0.00 H new ATOM 0 HB VAL A 11 8.754 -7.641 -15.295 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.340 -7.306 -14.954 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.771 -9.032 -14.978 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.432 -8.221 -13.431 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.953 -5.628 -14.125 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.113 -6.474 -12.568 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.559 -6.133 -13.548 1.00 0.00 H new TER 205 VAL A 11