USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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+ -125:sc= 0.115 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0765) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.360 3.524 -0.662 1.00 0.00 N ATOM 2 CA GLY A 1 1.953 3.602 0.750 1.00 0.00 C ATOM 3 C GLY A 1 2.246 2.296 1.479 1.00 0.00 C ATOM 4 O GLY A 1 2.848 1.386 0.913 1.00 0.00 O ATOM 0 H1 GLY A 1 3.010 4.306 -0.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.839 2.617 -0.836 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.519 3.593 -1.270 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.480 4.421 1.239 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.888 3.826 0.813 1.00 0.00 H new ATOM 10 N LEU A 2 1.816 2.206 2.741 1.00 0.00 N ATOM 11 CA LEU A 2 2.026 1.021 3.563 1.00 0.00 C ATOM 12 C LEU A 2 0.976 0.899 4.669 1.00 0.00 C ATOM 13 O LEU A 2 0.647 -0.210 5.081 1.00 0.00 O ATOM 14 CB LEU A 2 3.431 1.103 4.170 1.00 0.00 C ATOM 15 CG LEU A 2 3.752 -0.060 5.113 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.692 -1.400 4.377 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.159 0.124 5.670 1.00 0.00 C ATOM 0 H LEU A 2 1.313 2.955 3.217 1.00 0.00 H new ATOM 0 HA LEU A 2 1.929 0.134 2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.166 1.123 3.366 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.530 2.042 4.715 1.00 0.00 H new ATOM 0 HG LEU A 2 3.013 -0.065 5.915 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.924 -2.207 5.072 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.691 -1.547 3.971 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.418 -1.401 3.564 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.395 -0.701 6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.876 0.139 4.849 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.214 1.065 6.217 1.00 0.00 H new ATOM 29 N PHE A 3 0.441 2.024 5.153 1.00 0.00 N ATOM 30 CA PHE A 3 -0.533 2.008 6.232 1.00 0.00 C ATOM 31 C PHE A 3 -1.783 1.172 6.022 1.00 0.00 C ATOM 32 O PHE A 3 -2.353 0.674 6.993 1.00 0.00 O ATOM 33 CB PHE A 3 -0.835 3.411 6.748 1.00 0.00 C ATOM 34 CG PHE A 3 0.189 3.902 7.743 1.00 0.00 C ATOM 35 CD1 PHE A 3 0.063 3.526 9.087 1.00 0.00 C ATOM 36 CD2 PHE A 3 1.258 4.713 7.337 1.00 0.00 C ATOM 37 CE1 PHE A 3 0.998 3.966 10.029 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.198 5.153 8.280 1.00 0.00 C ATOM 39 CZ PHE A 3 2.066 4.782 9.625 1.00 0.00 C ATOM 0 H PHE A 3 0.671 2.956 4.809 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.022 1.455 7.020 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.877 4.102 5.906 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.820 3.417 7.214 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.758 2.895 9.396 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.357 4.998 6.300 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.899 3.679 11.065 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.023 5.777 7.970 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.787 5.125 10.352 1.00 0.00 H new ATOM 49 N ASP A 4 -2.218 1.005 4.771 1.00 0.00 N ATOM 50 CA ASP A 4 -3.384 0.181 4.504 1.00 0.00 C ATOM 51 C ASP A 4 -3.151 -1.279 4.894 1.00 0.00 C ATOM 52 O ASP A 4 -4.090 -1.995 5.232 1.00 0.00 O ATOM 53 CB ASP A 4 -3.817 0.310 3.040 1.00 0.00 C ATOM 54 CG ASP A 4 -4.346 1.699 2.692 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.428 2.551 3.604 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.671 1.899 1.500 1.00 0.00 O ATOM 0 H ASP A 4 -1.786 1.423 3.947 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.198 0.548 5.129 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.969 0.078 2.395 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.589 -0.430 2.829 1.00 0.00 H new ATOM 61 N ILE A 5 -1.887 -1.713 4.841 1.00 0.00 N ATOM 62 CA ILE A 5 -1.492 -3.047 5.261 1.00 0.00 C ATOM 63 C ILE A 5 -1.362 -3.094 6.781 1.00 0.00 C ATOM 64 O ILE A 5 -1.734 -4.084 7.407 1.00 0.00 O ATOM 65 CB ILE A 5 -0.172 -3.418 4.573 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.395 -3.515 3.056 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.363 -4.742 5.127 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.910 -3.737 2.294 1.00 0.00 C ATOM 0 H ILE A 5 -1.113 -1.141 4.503 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.251 -3.774 4.970 1.00 0.00 H new ATOM 0 HB ILE A 5 0.569 -2.644 4.773 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.082 -4.334 2.843 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.870 -2.600 2.701 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.300 -4.992 4.630 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.536 -4.645 6.199 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.366 -5.532 4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.702 -3.799 1.226 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.588 -2.905 2.484 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.373 -4.666 2.628 1.00 0.00 H new ATOM 80 N VAL A 6 -0.832 -2.023 7.388 1.00 0.00 N ATOM 81 CA VAL A 6 -0.632 -1.974 8.831 1.00 0.00 C ATOM 82 C VAL A 6 -1.969 -2.007 9.566 1.00 0.00 C ATOM 83 O VAL A 6 -2.086 -2.661 10.600 1.00 0.00 O ATOM 84 CB VAL A 6 0.161 -0.712 9.198 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.383 -0.631 10.707 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.523 -0.714 8.506 1.00 0.00 C ATOM 0 H VAL A 6 -0.536 -1.181 6.895 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.064 -2.852 9.139 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.420 0.149 8.867 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.947 0.271 10.944 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.581 -0.600 11.215 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.941 -1.506 11.040 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.071 0.188 8.778 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.089 -1.591 8.820 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.382 -0.741 7.425 1.00 0.00 H new ATOM 96 N LYS A 7 -2.986 -1.314 9.046 1.00 0.00 N ATOM 97 CA LYS A 7 -4.299 -1.319 9.670 1.00 0.00 C ATOM 98 C LYS A 7 -4.944 -2.701 9.591 1.00 0.00 C ATOM 99 O LYS A 7 -5.747 -3.052 10.452 1.00 0.00 O ATOM 100 CB LYS A 7 -5.196 -0.267 9.016 1.00 0.00 C ATOM 101 CG LYS A 7 -4.696 1.164 9.260 1.00 0.00 C ATOM 102 CD LYS A 7 -4.676 1.523 10.748 1.00 0.00 C ATOM 103 CE LYS A 7 -4.322 3.003 10.906 1.00 0.00 C ATOM 104 NZ LYS A 7 -4.312 3.395 12.327 1.00 0.00 N ATOM 0 H LYS A 7 -2.920 -0.748 8.200 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.176 -1.071 10.724 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.246 -0.453 7.943 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.210 -0.366 9.405 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.692 1.272 8.848 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.336 1.867 8.727 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.649 1.320 11.196 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.948 0.905 11.273 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.344 3.196 10.465 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.043 3.613 10.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.069 4.403 12.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.253 3.232 12.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.607 2.827 12.839 1.00 0.00 H new ATOM 118 N LYS A 8 -4.599 -3.493 8.567 1.00 0.00 N ATOM 119 CA LYS A 8 -5.118 -4.849 8.432 1.00 0.00 C ATOM 120 C LYS A 8 -4.448 -5.790 9.433 1.00 0.00 C ATOM 121 O LYS A 8 -5.070 -6.755 9.877 1.00 0.00 O ATOM 122 CB LYS A 8 -4.910 -5.328 6.992 1.00 0.00 C ATOM 123 CG LYS A 8 -5.479 -6.738 6.797 1.00 0.00 C ATOM 124 CD LYS A 8 -5.450 -7.141 5.319 1.00 0.00 C ATOM 125 CE LYS A 8 -4.029 -7.203 4.755 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.222 -8.248 5.415 1.00 0.00 N ATOM 0 H LYS A 8 -3.961 -3.212 7.822 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.185 -4.851 8.653 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.394 -4.637 6.301 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.846 -5.324 6.753 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.901 -7.452 7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.503 -6.775 7.168 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.926 -8.114 5.202 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.036 -6.428 4.740 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.071 -7.399 3.684 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.545 -6.235 4.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.315 -8.352 4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.046 -7.978 6.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.736 -9.152 5.389 1.00 0.00 H new ATOM 140 N VAL A 9 -3.191 -5.513 9.793 1.00 0.00 N ATOM 141 CA VAL A 9 -2.472 -6.322 10.776 1.00 0.00 C ATOM 142 C VAL A 9 -3.002 -5.988 12.169 1.00 0.00 C ATOM 143 O VAL A 9 -3.149 -6.879 13.002 1.00 0.00 O ATOM 144 CB VAL A 9 -0.973 -6.019 10.682 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.205 -6.632 11.850 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.414 -6.589 9.378 1.00 0.00 C ATOM 0 H VAL A 9 -2.652 -4.733 9.417 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.625 -7.383 10.581 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.851 -4.936 10.711 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.855 -6.398 11.752 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.582 -6.223 12.788 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.339 -7.714 11.846 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.652 -6.372 9.314 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.567 -7.668 9.358 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.929 -6.134 8.532 1.00 0.00 H new ATOM 156 N VAL A 10 -3.295 -4.709 12.431 1.00 0.00 N ATOM 157 CA VAL A 10 -3.842 -4.288 13.716 1.00 0.00 C ATOM 158 C VAL A 10 -5.275 -4.806 13.839 1.00 0.00 C ATOM 159 O VAL A 10 -5.744 -5.058 14.946 1.00 0.00 O ATOM 160 CB VAL A 10 -3.809 -2.758 13.789 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.597 -2.230 14.984 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.362 -2.277 13.912 1.00 0.00 C ATOM 0 H VAL A 10 -3.160 -3.949 11.764 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.252 -4.693 14.538 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.266 -2.379 12.875 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.549 -1.141 14.999 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.637 -2.546 14.902 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.169 -2.625 15.905 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.344 -1.188 13.964 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.917 -2.691 14.817 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.793 -2.609 13.043 1.00 0.00 H new ATOM 172 N GLY A 11 -5.974 -4.971 12.714 1.00 0.00 N ATOM 173 CA GLY A 11 -7.339 -5.472 12.707 1.00 0.00 C ATOM 174 C GLY A 11 -7.421 -6.904 13.231 1.00 0.00 C ATOM 175 O GLY A 11 -8.442 -7.296 13.797 1.00 0.00 O ATOM 0 H GLY A 11 -5.605 -4.760 11.787 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.967 -4.825 13.319 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.735 -5.433 11.692 1.00 0.00 H new ATOM 179 N ALA A 12 -6.351 -7.685 13.045 1.00 0.00 N ATOM 180 CA ALA A 12 -6.290 -9.050 13.543 1.00 0.00 C ATOM 181 C ALA A 12 -6.166 -9.064 15.066 1.00 0.00 C ATOM 182 O ALA A 12 -6.587 -10.020 15.714 1.00 0.00 O ATOM 183 CB ALA A 12 -5.089 -9.751 12.909 1.00 0.00 C ATOM 0 H ALA A 12 -5.512 -7.385 12.548 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.208 -9.574 13.277 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.032 -10.776 13.274 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.202 -9.758 11.825 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.175 -9.219 13.175 1.00 0.00 H new ATOM 189 N LEU A 13 -5.587 -8.002 15.638 1.00 0.00 N ATOM 190 CA LEU A 13 -5.440 -7.856 17.081 1.00 0.00 C ATOM 191 C LEU A 13 -6.736 -7.346 17.716 1.00 0.00 C ATOM 192 O LEU A 13 -6.774 -7.100 18.921 1.00 0.00 O ATOM 193 CB LEU A 13 -4.281 -6.903 17.400 1.00 0.00 C ATOM 194 CG LEU A 13 -2.981 -7.293 16.687 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.902 -6.266 17.027 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.504 -8.677 17.127 1.00 0.00 C ATOM 0 H LEU A 13 -5.207 -7.219 15.106 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.220 -8.837 17.502 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.559 -5.890 17.111 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.111 -6.892 18.477 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.168 -7.316 15.613 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.973 -6.535 16.524 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.222 -5.278 16.695 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.740 -6.251 18.105 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.580 -8.927 16.605 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.324 -8.675 18.202 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.267 -9.418 16.888 1.00 0.00 H new ATOM 208 N GLY A 14 -7.792 -7.183 16.915 1.00 0.00 N ATOM 209 CA GLY A 14 -9.065 -6.657 17.385 1.00 0.00 C ATOM 210 C GLY A 14 -9.062 -5.132 17.448 1.00 0.00 C ATOM 211 O GLY A 14 -10.013 -4.534 17.949 1.00 0.00 O ATOM 0 H GLY A 14 -7.783 -7.414 15.922 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.863 -6.991 16.722 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.282 -7.061 18.374 1.00 0.00 H new HETATM 215 N NH2 A 15 -8.006 -4.488 16.951 1.00 0.00 N TER 218 NH2 A 15