USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.279 0.107 -3.200 1.00 61.04 N ATOM 72 CA LEU A 7 -16.007 -0.052 -3.883 1.00 11.42 C ATOM 73 C LEU A 7 -15.085 1.112 -3.513 1.00 32.22 C ATOM 74 O LEU A 7 -13.887 1.070 -3.786 1.00 3.23 O ATOM 75 CB LEU A 7 -16.224 -0.210 -5.390 1.00 44.43 C ATOM 76 CG LEU A 7 -15.042 -0.772 -6.182 1.00 72.35 C ATOM 77 CD1 LEU A 7 -14.964 -2.295 -6.043 1.00 43.35 C ATOM 78 CD2 LEU A 7 -15.104 -0.334 -7.646 1.00 1.14 C ATOM 0 HA LEU A 7 -15.512 -0.967 -3.558 1.00 11.42 H new ATOM 0 HB2 LEU A 7 -17.084 -0.861 -5.547 1.00 44.43 H new ATOM 0 HB3 LEU A 7 -16.483 0.765 -5.804 1.00 44.43 H new ATOM 0 HG LEU A 7 -14.124 -0.361 -5.762 1.00 72.35 H new ATOM 0 HD11 LEU A 7 -14.115 -2.670 -6.615 1.00 43.35 H new ATOM 0 HD12 LEU A 7 -14.838 -2.559 -4.993 1.00 43.35 H new ATOM 0 HD13 LEU A 7 -15.883 -2.742 -6.422 1.00 43.35 H new ATOM 0 HD21 LEU A 7 -14.252 -0.747 -8.186 1.00 1.14 H new ATOM 0 HD22 LEU A 7 -16.029 -0.696 -8.095 1.00 1.14 H new ATOM 0 HD23 LEU A 7 -15.075 0.754 -7.702 1.00 1.14 H new ATOM 90 N LEU A 8 -15.680 2.123 -2.897 1.00 2.23 N ATOM 91 CA LEU A 8 -14.927 3.296 -2.487 1.00 0.34 C ATOM 92 C LEU A 8 -13.940 2.904 -1.386 1.00 43.12 C ATOM 93 O LEU A 8 -12.736 3.113 -1.524 1.00 54.42 O ATOM 94 CB LEU A 8 -15.875 4.429 -2.088 1.00 22.34 C ATOM 95 CG LEU A 8 -15.600 5.792 -2.726 1.00 53.51 C ATOM 96 CD1 LEU A 8 -15.517 5.677 -4.250 1.00 24.33 C ATOM 97 CD2 LEU A 8 -16.637 6.825 -2.284 1.00 62.13 C ATOM 0 H LEU A 8 -16.674 2.154 -2.672 1.00 2.23 H new ATOM 0 HA LEU A 8 -14.339 3.682 -3.320 1.00 0.34 H new ATOM 0 HB2 LEU A 8 -16.892 4.131 -2.341 1.00 22.34 H new ATOM 0 HB3 LEU A 8 -15.837 4.543 -1.005 1.00 22.34 H new ATOM 0 HG LEU A 8 -14.629 6.143 -2.376 1.00 53.51 H new ATOM 0 HD11 LEU A 8 -15.321 6.660 -4.679 1.00 24.33 H new ATOM 0 HD12 LEU A 8 -14.710 4.996 -4.520 1.00 24.33 H new ATOM 0 HD13 LEU A 8 -16.461 5.294 -4.638 1.00 24.33 H new ATOM 0 HD21 LEU A 8 -16.417 7.784 -2.752 1.00 62.13 H new ATOM 0 HD22 LEU A 8 -17.631 6.494 -2.584 1.00 62.13 H new ATOM 0 HD23 LEU A 8 -16.603 6.934 -1.200 1.00 62.13 H new ATOM 109 N GLY A 9 -14.487 2.344 -0.317 1.00 72.32 N ATOM 110 CA GLY A 9 -13.669 1.920 0.806 1.00 45.20 C ATOM 111 C GLY A 9 -12.838 0.687 0.447 1.00 41.42 C ATOM 112 O GLY A 9 -11.825 0.409 1.087 1.00 14.04 O ATOM 0 H GLY A 9 -15.487 2.174 -0.205 1.00 72.32 H new ATOM 0 HA2 GLY A 9 -13.008 2.733 1.106 1.00 45.20 H new ATOM 0 HA3 GLY A 9 -14.307 1.696 1.661 1.00 45.20 H new ATOM 116 N PHE A 10 -13.297 -0.019 -0.575 1.00 3.25 N ATOM 117 CA PHE A 10 -12.609 -1.216 -1.029 1.00 44.13 C ATOM 118 C PHE A 10 -11.259 -0.867 -1.657 1.00 21.04 C ATOM 119 O PHE A 10 -10.257 -1.529 -1.393 1.00 71.54 O ATOM 120 CB PHE A 10 -13.499 -1.869 -2.089 1.00 44.55 C ATOM 121 CG PHE A 10 -13.097 -3.303 -2.440 1.00 44.14 C ATOM 122 CD1 PHE A 10 -13.936 -4.334 -2.153 1.00 2.51 C ATOM 123 CD2 PHE A 10 -11.900 -3.547 -3.038 1.00 1.50 C ATOM 124 CE1 PHE A 10 -13.563 -5.665 -2.478 1.00 40.21 C ATOM 125 CE2 PHE A 10 -11.527 -4.878 -3.363 1.00 50.21 C ATOM 126 CZ PHE A 10 -12.366 -5.908 -3.076 1.00 33.44 C ATOM 0 H PHE A 10 -14.138 0.215 -1.103 1.00 3.25 H new ATOM 0 HA PHE A 10 -12.426 -1.882 -0.186 1.00 44.13 H new ATOM 0 HB2 PHE A 10 -14.530 -1.868 -1.734 1.00 44.55 H new ATOM 0 HB3 PHE A 10 -13.473 -1.263 -2.995 1.00 44.55 H new ATOM 0 HD1 PHE A 10 -14.886 -4.140 -1.678 1.00 2.51 H new ATOM 0 HD2 PHE A 10 -11.233 -2.728 -3.266 1.00 1.50 H new ATOM 0 HE1 PHE A 10 -14.229 -6.484 -2.250 1.00 40.21 H new ATOM 0 HE2 PHE A 10 -10.577 -5.072 -3.838 1.00 50.21 H new ATOM 0 HZ PHE A 10 -12.082 -6.920 -3.323 1.00 33.44 H new ATOM 136 N LEU A 11 -11.275 0.174 -2.478 1.00 45.13 N ATOM 137 CA LEU A 11 -10.064 0.619 -3.146 1.00 53.24 C ATOM 138 C LEU A 11 -9.114 1.231 -2.115 1.00 52.42 C ATOM 139 O LEU A 11 -7.922 0.925 -2.105 1.00 62.22 O ATOM 140 CB LEU A 11 -10.405 1.559 -4.303 1.00 25.45 C ATOM 141 CG LEU A 11 -10.554 0.905 -5.677 1.00 14.42 C ATOM 142 CD1 LEU A 11 -9.186 0.575 -6.279 1.00 42.50 C ATOM 143 CD2 LEU A 11 -11.459 -0.326 -5.605 1.00 45.32 C ATOM 0 H LEU A 11 -12.108 0.722 -2.695 1.00 45.13 H new ATOM 0 HA LEU A 11 -9.544 -0.227 -3.596 1.00 53.24 H new ATOM 0 HB2 LEU A 11 -11.336 2.073 -4.065 1.00 25.45 H new ATOM 0 HB3 LEU A 11 -9.628 2.320 -4.367 1.00 25.45 H new ATOM 0 HG LEU A 11 -11.036 1.620 -6.344 1.00 14.42 H new ATOM 0 HD11 LEU A 11 -9.321 0.111 -7.256 1.00 42.50 H new ATOM 0 HD12 LEU A 11 -8.606 1.492 -6.390 1.00 42.50 H new ATOM 0 HD13 LEU A 11 -8.655 -0.113 -5.621 1.00 42.50 H new ATOM 0 HD21 LEU A 11 -11.547 -0.771 -6.596 1.00 45.32 H new ATOM 0 HD22 LEU A 11 -11.029 -1.054 -4.917 1.00 45.32 H new ATOM 0 HD23 LEU A 11 -12.447 -0.031 -5.250 1.00 45.32 H new ATOM 155 N ALA A 12 -9.676 2.086 -1.273 1.00 42.24 N ATOM 156 CA ALA A 12 -8.893 2.744 -0.241 1.00 71.23 C ATOM 157 C ALA A 12 -8.230 1.686 0.643 1.00 50.33 C ATOM 158 O ALA A 12 -7.151 1.913 1.187 1.00 42.21 O ATOM 159 CB ALA A 12 -9.792 3.690 0.557 1.00 23.34 C ATOM 0 H ALA A 12 -10.664 2.338 -1.285 1.00 42.24 H new ATOM 0 HA ALA A 12 -8.100 3.345 -0.686 1.00 71.23 H new ATOM 0 HB1 ALA A 12 -9.205 4.184 1.331 1.00 23.34 H new ATOM 0 HB2 ALA A 12 -10.215 4.440 -0.111 1.00 23.34 H new ATOM 0 HB3 ALA A 12 -10.598 3.121 1.020 1.00 23.34 H new ATOM 165 N ALA A 13 -8.904 0.550 0.760 1.00 1.34 N ATOM 166 CA ALA A 13 -8.394 -0.544 1.568 1.00 5.31 C ATOM 167 C ALA A 13 -7.071 -1.034 0.977 1.00 44.25 C ATOM 168 O ALA A 13 -6.116 -1.288 1.711 1.00 24.53 O ATOM 169 CB ALA A 13 -9.444 -1.653 1.647 1.00 65.30 C ATOM 0 H ALA A 13 -9.799 0.365 0.308 1.00 1.34 H new ATOM 0 HA ALA A 13 -8.196 -0.210 2.587 1.00 5.31 H new ATOM 0 HB1 ALA A 13 -9.061 -2.474 2.253 1.00 65.30 H new ATOM 0 HB2 ALA A 13 -10.354 -1.261 2.101 1.00 65.30 H new ATOM 0 HB3 ALA A 13 -9.666 -2.016 0.643 1.00 65.30 H new ATOM 175 N GLY A 14 -7.057 -1.154 -0.342 1.00 64.14 N ATOM 176 CA GLY A 14 -5.866 -1.610 -1.039 1.00 21.41 C ATOM 177 C GLY A 14 -4.631 -0.832 -0.581 1.00 13.22 C ATOM 178 O GLY A 14 -3.543 -1.395 -0.473 1.00 74.24 O ATOM 0 H GLY A 14 -7.851 -0.944 -0.947 1.00 64.14 H new ATOM 0 HA2 GLY A 14 -5.718 -2.674 -0.856 1.00 21.41 H new ATOM 0 HA3 GLY A 14 -6.000 -1.487 -2.114 1.00 21.41 H new ATOM 182 N SER A 15 -4.840 0.451 -0.324 1.00 30.35 N ATOM 183 CA SER A 15 -3.757 1.311 0.118 1.00 43.20 C ATOM 184 C SER A 15 -3.192 0.800 1.445 1.00 44.24 C ATOM 185 O SER A 15 -1.993 0.912 1.697 1.00 44.54 O ATOM 186 CB SER A 15 -4.229 2.759 0.266 1.00 4.44 C ATOM 187 OG SER A 15 -3.171 3.690 0.051 1.00 24.32 O ATOM 0 H SER A 15 -5.744 0.915 -0.414 1.00 30.35 H new ATOM 0 HA SER A 15 -2.972 1.288 -0.638 1.00 43.20 H new ATOM 0 HB2 SER A 15 -5.033 2.953 -0.445 1.00 4.44 H new ATOM 0 HB3 SER A 15 -4.643 2.905 1.263 1.00 4.44 H new ATOM 0 HG SER A 15 -3.513 4.603 0.153 1.00 24.32 H new ATOM 193 N LYS A 16 -4.081 0.249 2.258 1.00 2.35 N ATOM 194 CA LYS A 16 -3.686 -0.279 3.553 1.00 12.14 C ATOM 195 C LYS A 16 -2.757 -1.477 3.346 1.00 45.12 C ATOM 196 O LYS A 16 -2.034 -1.870 4.261 1.00 41.11 O ATOM 197 CB LYS A 16 -4.919 -0.595 4.401 1.00 31.42 C ATOM 198 CG LYS A 16 -5.699 0.679 4.732 1.00 34.42 C ATOM 199 CD LYS A 16 -5.010 1.470 5.844 1.00 24.20 C ATOM 200 CE LYS A 16 -5.188 0.781 7.199 1.00 74.01 C ATOM 201 NZ LYS A 16 -4.748 1.671 8.296 1.00 13.51 N ATOM 0 H LYS A 16 -5.074 0.157 2.045 1.00 2.35 H new ATOM 0 HA LYS A 16 -3.125 0.467 4.115 1.00 12.14 H new ATOM 0 HB2 LYS A 16 -5.564 -1.292 3.866 1.00 31.42 H new ATOM 0 HB3 LYS A 16 -4.613 -1.088 5.324 1.00 31.42 H new ATOM 0 HG2 LYS A 16 -5.785 1.299 3.840 1.00 34.42 H new ATOM 0 HG3 LYS A 16 -6.712 0.420 5.039 1.00 34.42 H new ATOM 0 HD2 LYS A 16 -3.948 1.570 5.620 1.00 24.20 H new ATOM 0 HD3 LYS A 16 -5.423 2.478 5.888 1.00 24.20 H new ATOM 0 HE2 LYS A 16 -6.234 0.510 7.341 1.00 74.01 H new ATOM 0 HE3 LYS A 16 -4.613 -0.145 7.221 1.00 74.01 H new ATOM 0 HZ1 LYS A 16 -4.876 1.187 9.208 1.00 13.51 H new ATOM 0 HZ2 LYS A 16 -3.744 1.909 8.168 1.00 13.51 H new ATOM 0 HZ3 LYS A 16 -5.315 2.543 8.284 1.00 13.51 H new