USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.895 0.443 -0.737 1.00 0.00 N ATOM 2 CA GLY A 1 3.148 -0.134 -1.187 1.00 0.00 C ATOM 3 C GLY A 1 3.188 -1.640 -1.015 1.00 0.00 C ATOM 4 O GLY A 1 3.769 -2.146 -0.055 1.00 0.00 O ATOM 0 H1 GLY A 1 1.918 1.473 -0.876 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.109 0.037 -1.285 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.758 0.232 0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.301 0.113 -2.238 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.971 0.314 -0.631 1.00 0.00 H new ATOM 8 N PHE A 2 2.568 -2.357 -1.945 1.00 0.00 N ATOM 9 CA PHE A 2 2.533 -3.814 -1.891 1.00 0.00 C ATOM 10 C PHE A 2 2.354 -4.407 -3.285 1.00 0.00 C ATOM 11 O PHE A 2 3.197 -5.167 -3.761 1.00 0.00 O ATOM 12 CB PHE A 2 1.401 -4.284 -0.975 1.00 0.00 C ATOM 13 CG PHE A 2 1.814 -5.365 -0.018 1.00 0.00 C ATOM 14 CD1 PHE A 2 2.723 -5.102 0.995 1.00 0.00 C ATOM 15 CD2 PHE A 2 1.294 -6.644 -0.130 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.104 -6.095 1.878 1.00 0.00 C ATOM 17 CE2 PHE A 2 1.672 -7.641 0.750 1.00 0.00 C ATOM 18 CZ PHE A 2 2.579 -7.366 1.754 1.00 0.00 C ATOM 0 H PHE A 2 2.082 -1.953 -2.746 1.00 0.00 H new ATOM 0 HA PHE A 2 3.485 -4.160 -1.489 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.026 -3.432 -0.408 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.576 -4.648 -1.588 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.138 -4.110 1.095 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.585 -6.865 -0.914 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.812 -5.877 2.664 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.258 -8.634 0.652 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.877 -8.144 2.441 1.00 0.00 H new ATOM 28 N ILE A 3 1.250 -4.053 -3.934 1.00 0.00 N ATOM 29 CA ILE A 3 0.959 -4.548 -5.274 1.00 0.00 C ATOM 30 C ILE A 3 2.009 -4.076 -6.274 1.00 0.00 C ATOM 31 O ILE A 3 2.662 -4.885 -6.933 1.00 0.00 O ATOM 32 CB ILE A 3 -0.432 -4.094 -5.753 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.513 -4.583 -4.787 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.701 -4.606 -7.160 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.913 -4.175 -5.190 1.00 0.00 C ATOM 0 H ILE A 3 0.542 -3.425 -3.553 1.00 0.00 H new ATOM 0 HA ILE A 3 0.977 -5.636 -5.219 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.455 -3.004 -5.773 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.465 -5.670 -4.721 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.302 -4.193 -3.791 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.688 -4.277 -7.484 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.054 -4.213 -7.841 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.662 -5.695 -7.164 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.627 -4.556 -4.460 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.978 -3.088 -5.228 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.144 -4.587 -6.172 1.00 0.00 H new ATOM 47 N VAL A 4 2.166 -2.760 -6.381 1.00 0.00 N ATOM 48 CA VAL A 4 3.139 -2.179 -7.299 1.00 0.00 C ATOM 49 C VAL A 4 4.524 -2.779 -7.085 1.00 0.00 C ATOM 50 O VAL A 4 5.271 -3.001 -8.038 1.00 0.00 O ATOM 51 CB VAL A 4 3.223 -0.650 -7.133 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.189 -0.055 -8.146 1.00 0.00 C ATOM 53 CG2 VAL A 4 1.843 -0.023 -7.268 1.00 0.00 C ATOM 0 H VAL A 4 1.632 -2.077 -5.844 1.00 0.00 H new ATOM 0 HA VAL A 4 2.799 -2.410 -8.308 1.00 0.00 H new ATOM 0 HB VAL A 4 3.601 -0.431 -6.134 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.235 1.026 -8.013 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.181 -0.482 -7.997 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.844 -0.282 -9.155 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.921 1.058 -7.148 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.435 -0.250 -8.253 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.183 -0.427 -6.500 1.00 0.00 H new ATOM 63 N LYS A 5 4.860 -3.042 -5.827 1.00 0.00 N ATOM 64 CA LYS A 5 6.155 -3.619 -5.485 1.00 0.00 C ATOM 65 C LYS A 5 6.297 -5.020 -6.070 1.00 0.00 C ATOM 66 O LYS A 5 7.242 -5.303 -6.807 1.00 0.00 O ATOM 67 CB LYS A 5 6.330 -3.668 -3.965 1.00 0.00 C ATOM 68 CG LYS A 5 7.047 -2.457 -3.396 1.00 0.00 C ATOM 69 CD LYS A 5 8.023 -2.851 -2.299 1.00 0.00 C ATOM 70 CE LYS A 5 9.445 -2.954 -2.829 1.00 0.00 C ATOM 71 NZ LYS A 5 10.276 -3.878 -2.009 1.00 0.00 N ATOM 0 H LYS A 5 4.253 -2.865 -5.027 1.00 0.00 H new ATOM 0 HA LYS A 5 6.932 -2.985 -5.913 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.349 -3.752 -3.497 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.887 -4.567 -3.701 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.583 -1.942 -4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.316 -1.754 -2.998 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.985 -2.115 -1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.723 -3.807 -1.870 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.424 -3.304 -3.861 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.902 -1.965 -2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 11.238 -3.921 -2.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.318 -3.531 -1.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.854 -4.828 -2.022 1.00 0.00 H new ATOM 85 N ARG A 6 5.353 -5.894 -5.737 1.00 0.00 N ATOM 86 CA ARG A 6 5.374 -7.266 -6.229 1.00 0.00 C ATOM 87 C ARG A 6 5.516 -7.297 -7.748 1.00 0.00 C ATOM 88 O ARG A 6 6.363 -8.009 -8.288 1.00 0.00 O ATOM 89 CB ARG A 6 4.098 -8.000 -5.811 1.00 0.00 C ATOM 90 CG ARG A 6 4.357 -9.256 -4.995 1.00 0.00 C ATOM 91 CD ARG A 6 5.218 -10.249 -5.760 1.00 0.00 C ATOM 92 NE ARG A 6 4.592 -10.665 -7.012 1.00 0.00 N ATOM 93 CZ ARG A 6 4.937 -11.762 -7.678 1.00 0.00 C ATOM 94 NH1 ARG A 6 5.897 -12.549 -7.212 1.00 0.00 N ATOM 95 NH2 ARG A 6 4.321 -12.073 -8.811 1.00 0.00 N ATOM 0 H ARG A 6 4.564 -5.676 -5.128 1.00 0.00 H new ATOM 0 HA ARG A 6 6.235 -7.769 -5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.473 -7.322 -5.230 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.534 -8.267 -6.704 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.851 -8.989 -4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.408 -9.723 -4.732 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.188 -9.800 -5.972 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.401 -11.125 -5.138 1.00 0.00 H new ATOM 0 HE ARG A 6 3.849 -10.081 -7.396 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.372 -12.313 -6.341 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.160 -13.391 -7.725 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.582 -11.470 -9.172 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.587 -12.915 -9.321 1.00 0.00 H new ATOM 109 N PHE A 7 4.683 -6.519 -8.431 1.00 0.00 N ATOM 110 CA PHE A 7 4.715 -6.458 -9.888 1.00 0.00 C ATOM 111 C PHE A 7 6.129 -6.182 -10.389 1.00 0.00 C ATOM 112 O PHE A 7 6.691 -6.961 -11.160 1.00 0.00 O ATOM 113 CB PHE A 7 3.761 -5.374 -10.395 1.00 0.00 C ATOM 114 CG PHE A 7 3.174 -5.676 -11.744 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.140 -6.590 -11.875 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.656 -5.048 -12.881 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.597 -6.870 -13.115 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.116 -5.323 -14.123 1.00 0.00 C ATOM 119 CZ PHE A 7 2.086 -6.236 -14.241 1.00 0.00 C ATOM 0 H PHE A 7 3.978 -5.922 -7.999 1.00 0.00 H new ATOM 0 HA PHE A 7 4.394 -7.425 -10.275 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.952 -5.248 -9.676 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.295 -4.425 -10.444 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.754 -7.089 -10.998 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.463 -4.335 -12.796 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.791 -7.584 -13.204 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.499 -4.824 -15.001 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.664 -6.454 -15.211 1.00 0.00 H new ATOM 129 N LYS A 8 6.700 -5.066 -9.947 1.00 0.00 N ATOM 130 CA LYS A 8 8.049 -4.685 -10.349 1.00 0.00 C ATOM 131 C LYS A 8 9.026 -5.837 -10.137 1.00 0.00 C ATOM 132 O LYS A 8 9.957 -6.025 -10.920 1.00 0.00 O ATOM 133 CB LYS A 8 8.511 -3.458 -9.559 1.00 0.00 C ATOM 134 CG LYS A 8 8.036 -2.141 -10.149 1.00 0.00 C ATOM 135 CD LYS A 8 9.020 -1.603 -11.174 1.00 0.00 C ATOM 136 CE LYS A 8 8.697 -0.167 -11.556 1.00 0.00 C ATOM 137 NZ LYS A 8 8.101 -0.075 -12.918 1.00 0.00 N ATOM 0 H LYS A 8 6.249 -4.409 -9.310 1.00 0.00 H new ATOM 0 HA LYS A 8 8.029 -4.440 -11.411 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.149 -3.539 -8.534 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.600 -3.454 -9.513 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.062 -2.281 -10.617 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.904 -1.410 -9.351 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.031 -1.655 -10.771 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.999 -2.231 -12.065 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.005 0.255 -10.828 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.606 0.432 -11.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.895 0.920 -13.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.771 -0.455 -13.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.220 -0.626 -12.949 1.00 0.00 H new ATOM 151 N ILE A 9 8.806 -6.605 -9.075 1.00 0.00 N ATOM 152 CA ILE A 9 9.666 -7.739 -8.762 1.00 0.00 C ATOM 153 C ILE A 9 9.406 -8.904 -9.711 1.00 0.00 C ATOM 154 O ILE A 9 10.331 -9.615 -10.108 1.00 0.00 O ATOM 155 CB ILE A 9 9.463 -8.218 -7.313 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.796 -7.093 -6.330 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.320 -9.443 -7.034 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.159 -7.271 -4.969 1.00 0.00 C ATOM 0 H ILE A 9 8.040 -6.462 -8.417 1.00 0.00 H new ATOM 0 HA ILE A 9 10.694 -7.397 -8.882 1.00 0.00 H new ATOM 0 HB ILE A 9 8.417 -8.494 -7.181 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.878 -7.034 -6.211 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.470 -6.143 -6.753 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.165 -9.769 -6.006 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.040 -10.246 -7.715 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.371 -9.193 -7.181 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.438 -6.437 -4.325 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.075 -7.300 -5.076 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.505 -8.204 -4.525 1.00 0.00 H new ATOM 170 N LEU A 10 8.142 -9.093 -10.074 1.00 0.00 N ATOM 171 CA LEU A 10 7.759 -10.172 -10.979 1.00 0.00 C ATOM 172 C LEU A 10 8.348 -9.951 -12.369 1.00 0.00 C ATOM 173 O LEU A 10 8.613 -10.904 -13.101 1.00 0.00 O ATOM 174 CB LEU A 10 6.235 -10.272 -11.068 1.00 0.00 C ATOM 175 CG LEU A 10 5.599 -9.712 -12.341 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.629 -10.748 -13.453 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.172 -9.260 -12.069 1.00 0.00 C ATOM 0 H LEU A 10 7.365 -8.514 -9.756 1.00 0.00 H new ATOM 0 HA LEU A 10 8.156 -11.106 -10.581 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.954 -11.321 -10.976 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.806 -9.751 -10.212 1.00 0.00 H new ATOM 0 HG LEU A 10 6.178 -8.847 -12.663 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.172 -10.331 -14.351 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.662 -11.024 -13.666 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.074 -11.633 -13.141 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.735 -8.864 -12.986 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.582 -10.108 -11.722 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.176 -8.483 -11.304 1.00 0.00 H new ATOM 189 N VAL A 11 8.552 -8.687 -12.726 1.00 0.00 N ATOM 190 CA VAL A 11 9.112 -8.340 -14.026 1.00 0.00 C ATOM 191 C VAL A 11 10.623 -8.156 -13.942 1.00 0.00 C ATOM 192 O VAL A 11 11.389 -8.995 -14.415 1.00 0.00 O ATOM 193 CB VAL A 11 8.479 -7.052 -14.585 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.982 -7.234 -14.779 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.767 -5.875 -13.666 1.00 0.00 C ATOM 0 H VAL A 11 8.337 -7.886 -12.132 1.00 0.00 H new ATOM 0 HA VAL A 11 8.886 -9.168 -14.699 1.00 0.00 H new ATOM 0 HB VAL A 11 8.924 -6.841 -15.557 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.552 -6.314 -15.175 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.802 -8.049 -15.480 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.517 -7.470 -13.822 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.312 -4.973 -14.076 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.351 -6.074 -12.678 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.845 -5.733 -13.584 1.00 0.00 H new TER 205 VAL A 11