USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 8 LYS NZ :NH3+ -131:sc= 0.399 (180deg=-0.441) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.651 2.141 1.429 1.00 0.19 N ATOM 60 CA LEU A 5 8.384 1.542 2.576 1.00 0.20 C ATOM 61 C LEU A 5 9.167 0.326 2.069 1.00 0.19 C ATOM 62 O LEU A 5 10.337 0.156 2.366 1.00 0.27 O ATOM 63 CB LEU A 5 7.383 1.103 3.650 1.00 0.27 C ATOM 64 CG LEU A 5 7.073 2.281 4.582 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.909 3.101 4.022 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.695 1.751 5.967 1.00 0.51 C ATOM 0 HA LEU A 5 9.069 2.272 3.008 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.466 0.747 3.182 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.792 0.271 4.223 1.00 0.27 H new ATOM 0 HG LEU A 5 7.956 2.915 4.657 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.697 3.935 4.691 1.00 0.44 H new ATOM 0 HD12 LEU A 5 6.175 3.484 3.037 1.00 0.44 H new ATOM 0 HD13 LEU A 5 5.025 2.468 3.939 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.475 2.588 6.629 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.816 1.112 5.885 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.525 1.174 6.375 1.00 0.51 H new ATOM 78 N ALA A 6 8.526 -0.508 1.286 1.00 0.19 N ATOM 79 CA ALA A 6 9.218 -1.709 0.729 1.00 0.25 C ATOM 80 C ALA A 6 10.466 -1.254 -0.033 1.00 0.24 C ATOM 81 O ALA A 6 11.568 -1.704 0.232 1.00 0.32 O ATOM 82 CB ALA A 6 8.268 -2.447 -0.221 1.00 0.31 C ATOM 0 H ALA A 6 7.550 -0.407 1.009 1.00 0.19 H new ATOM 0 HA ALA A 6 9.509 -2.381 1.536 1.00 0.25 H new ATOM 0 HB1 ALA A 6 8.770 -3.324 -0.629 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.378 -2.760 0.325 1.00 0.31 H new ATOM 0 HB3 ALA A 6 7.979 -1.783 -1.035 1.00 0.31 H new ATOM 105 N LYS A 8 12.021 1.536 0.183 1.00 0.23 N ATOM 106 CA LYS A 8 12.924 2.132 1.208 1.00 0.25 C ATOM 107 C LYS A 8 13.627 1.002 1.964 1.00 0.27 C ATOM 108 O LYS A 8 14.827 1.023 2.166 1.00 0.33 O ATOM 109 CB LYS A 8 12.088 2.966 2.179 1.00 0.27 C ATOM 110 CG LYS A 8 13.011 3.803 3.072 1.00 0.29 C ATOM 111 CD LYS A 8 12.495 5.247 3.139 1.00 0.34 C ATOM 112 CE LYS A 8 13.391 6.156 2.295 1.00 0.38 C ATOM 113 NZ LYS A 8 14.727 6.263 2.955 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.670 2.770 0.733 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.413 3.618 1.625 1.00 0.27 H new ATOM 0 HB3 LYS A 8 11.467 2.313 2.793 1.00 0.27 H new ATOM 0 HG2 LYS A 8 13.051 3.374 4.073 1.00 0.29 H new ATOM 0 HG3 LYS A 8 14.027 3.787 2.677 1.00 0.29 H new ATOM 0 HD2 LYS A 8 11.468 5.294 2.776 1.00 0.34 H new ATOM 0 HD3 LYS A 8 12.483 5.591 4.173 1.00 0.34 H new ATOM 0 HE2 LYS A 8 13.499 5.751 1.289 1.00 0.38 H new ATOM 0 HE3 LYS A 8 12.940 7.143 2.195 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 15.003 7.264 3.019 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 14.676 5.856 3.911 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 15.433 5.744 2.395 1.00 0.32 H new ATOM 127 N ALA A 9 12.877 0.014 2.371 1.00 0.26 N ATOM 128 CA ALA A 9 13.469 -1.139 3.110 1.00 0.28 C ATOM 129 C ALA A 9 14.598 -1.772 2.284 1.00 0.24 C ATOM 130 O ALA A 9 15.678 -2.021 2.788 1.00 0.24 O ATOM 131 CB ALA A 9 12.374 -2.177 3.370 1.00 0.32 C ATOM 0 H ALA A 9 11.870 -0.044 2.222 1.00 0.26 H new ATOM 0 HA ALA A 9 13.882 -0.791 4.057 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.797 -3.024 3.910 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.580 -1.727 3.966 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.965 -2.520 2.420 1.00 0.32 H new ATOM 154 N PHE A 11 16.152 -0.394 -0.440 1.00 0.22 N ATOM 155 CA PHE A 11 17.183 0.657 -0.710 1.00 0.21 C ATOM 156 C PHE A 11 17.946 0.917 0.586 1.00 0.19 C ATOM 157 O PHE A 11 19.150 1.077 0.586 1.00 0.21 O ATOM 158 CB PHE A 11 16.481 1.921 -1.246 1.00 0.26 C ATOM 159 CG PHE A 11 17.013 3.193 -0.611 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.678 4.139 -1.399 1.00 0.38 C ATOM 161 CD2 PHE A 11 16.804 3.446 0.749 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.131 5.335 -0.825 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.265 4.634 1.324 1.00 0.42 C ATOM 164 CZ PHE A 11 17.927 5.580 0.537 1.00 0.49 C ATOM 0 HA PHE A 11 17.899 0.337 -1.468 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.612 1.975 -2.327 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.410 1.845 -1.059 1.00 0.26 H new ATOM 0 HD1 PHE A 11 17.842 3.948 -2.449 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.284 2.720 1.357 1.00 0.33 H new ATOM 0 HE1 PHE A 11 18.638 6.068 -1.435 1.00 0.47 H new ATOM 0 HE2 PHE A 11 17.109 4.821 2.376 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.281 6.499 0.980 1.00 0.49 H new ATOM 174 N ALA A 12 17.260 0.921 1.698 1.00 0.20 N ATOM 175 CA ALA A 12 17.951 1.141 2.993 1.00 0.20 C ATOM 176 C ALA A 12 18.996 0.046 3.186 1.00 0.17 C ATOM 177 O ALA A 12 20.030 0.268 3.773 1.00 0.21 O ATOM 178 CB ALA A 12 16.931 1.088 4.132 1.00 0.24 C ATOM 0 H ALA A 12 16.252 0.781 1.761 1.00 0.20 H new ATOM 0 HA ALA A 12 18.436 2.117 2.995 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.439 1.250 5.083 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.181 1.865 3.985 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.446 0.112 4.141 1.00 0.24 H new ATOM 184 N ARG A 13 18.740 -1.134 2.686 1.00 0.17 N ATOM 185 CA ARG A 13 19.733 -2.232 2.846 1.00 0.19 C ATOM 186 C ARG A 13 20.944 -1.962 1.945 1.00 0.19 C ATOM 187 O ARG A 13 22.046 -1.771 2.420 1.00 0.24 O ATOM 188 CB ARG A 13 19.081 -3.564 2.460 1.00 0.23 C ATOM 189 CG ARG A 13 20.075 -4.705 2.697 1.00 0.27 C ATOM 190 CD ARG A 13 19.429 -6.042 2.326 1.00 0.31 C ATOM 191 NE ARG A 13 19.279 -6.128 0.843 1.00 0.28 N ATOM 192 CZ ARG A 13 18.932 -7.246 0.288 1.00 0.30 C ATOM 193 NH1 ARG A 13 17.791 -7.337 -0.302 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 19.729 -8.262 0.321 1.00 0.31 N ATOM 0 H ARG A 13 17.892 -1.382 2.177 1.00 0.17 H new ATOM 0 HA ARG A 13 20.064 -2.280 3.883 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.179 -3.724 3.050 1.00 0.23 H new ATOM 0 HB3 ARG A 13 18.777 -3.543 1.413 1.00 0.23 H new ATOM 0 HG2 ARG A 13 20.973 -4.547 2.100 1.00 0.27 H new ATOM 0 HG3 ARG A 13 20.385 -4.718 3.742 1.00 0.27 H new ATOM 0 HD2 ARG A 13 20.042 -6.867 2.689 1.00 0.31 H new ATOM 0 HD3 ARG A 13 18.455 -6.133 2.807 1.00 0.31 H new ATOM 0 HE ARG A 13 19.450 -5.305 0.266 1.00 0.28 H new ATOM 0 HH11 ARG A 13 17.166 -6.531 -0.331 1.00 0.40 H new ATOM 0 HH12 ARG A 13 17.512 -8.215 -0.741 1.00 0.40 H new ATOM 0 HH21 ARG A 13 20.634 -8.185 0.785 1.00 0.31 H new ATOM 0 HH22 ARG A 13 19.453 -9.141 -0.117 1.00 0.31 H new ATOM 225 N LEU A 15 21.773 0.672 0.300 1.00 0.20 N ATOM 226 CA LEU A 15 22.391 2.003 0.549 1.00 0.25 C ATOM 227 C LEU A 15 22.905 2.105 1.994 1.00 0.26 C ATOM 228 O LEU A 15 23.729 2.949 2.300 1.00 0.31 O ATOM 229 CB LEU A 15 21.365 3.106 0.236 1.00 0.27 C ATOM 230 CG LEU A 15 21.262 3.281 -1.287 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.276 2.265 -1.863 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.779 4.693 -1.605 1.00 0.28 C ATOM 0 HA LEU A 15 23.252 2.131 -0.107 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.392 2.843 0.651 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.667 4.044 0.702 1.00 0.27 H new ATOM 0 HG LEU A 15 22.244 3.120 -1.732 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.208 2.395 -2.943 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.622 1.256 -1.640 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.293 2.418 -1.417 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.706 4.818 -2.685 1.00 0.28 H new ATOM 0 HD22 LEU A 15 19.800 4.853 -1.154 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.486 5.419 -1.203 1.00 0.28 H new ATOM 244 N ALA A 16 22.468 1.238 2.879 1.00 0.27 N ATOM 245 CA ALA A 16 22.989 1.296 4.282 1.00 0.30 C ATOM 246 C ALA A 16 24.479 0.951 4.258 1.00 0.27 C ATOM 247 O ALA A 16 25.296 1.649 4.825 1.00 0.35 O ATOM 248 CB ALA A 16 22.245 0.293 5.168 1.00 0.38 C ATOM 0 H ALA A 16 21.784 0.504 2.694 1.00 0.27 H new ATOM 0 HA ALA A 16 22.836 2.296 4.689 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.635 0.347 6.185 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.181 0.532 5.174 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.389 -0.714 4.777 1.00 0.38 H new