USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 hydrogens (14 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 4 THR OG1 : rot 115:sc= 2.05 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.935 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.203 (180deg=-0.203) USER MOD Single : A 5 LYS NZ :NH3+ 171:sc= -0.0165 (180deg=-0.135) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.491 -1.060 2.176 1.00 0.00 N ATOM 2 CA GLY A 1 6.786 -0.488 3.304 1.00 0.00 C ATOM 3 C GLY A 1 5.538 0.268 2.896 1.00 0.00 C ATOM 4 O GLY A 1 4.646 0.493 3.717 1.00 0.00 O ATOM 0 H2 GLY A 1 8.335 -1.565 2.514 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.513 -1.284 3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.454 0.186 3.840 1.00 0.00 H new ATOM 8 N ARG A 2 5.476 0.677 1.634 1.00 0.00 N ATOM 9 CA ARG A 2 4.335 1.430 1.131 1.00 0.00 C ATOM 10 C ARG A 2 3.051 0.596 1.196 1.00 0.00 C ATOM 11 O ARG A 2 3.073 -0.625 1.021 1.00 0.00 O ATOM 12 CB ARG A 2 4.600 1.911 -0.305 1.00 0.00 C ATOM 13 CG ARG A 2 3.973 1.041 -1.382 1.00 0.00 C ATOM 14 CD ARG A 2 4.454 1.432 -2.769 1.00 0.00 C ATOM 15 NE ARG A 2 5.820 0.980 -3.020 1.00 0.00 N ATOM 16 CZ ARG A 2 6.475 1.177 -4.161 1.00 0.00 C ATOM 17 NH1 ARG A 2 5.909 1.865 -5.149 1.00 0.00 N ATOM 18 NH2 ARG A 2 7.693 0.678 -4.311 1.00 0.00 N ATOM 0 H ARG A 2 6.203 0.499 0.941 1.00 0.00 H new ATOM 0 HA ARG A 2 4.198 2.303 1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.222 2.928 -0.410 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.677 1.952 -0.469 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.217 -0.004 -1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.888 1.129 -1.335 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.787 1.005 -3.518 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.404 2.515 -2.878 1.00 0.00 H new ATOM 0 HE ARG A 2 6.303 0.481 -2.273 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.969 2.244 -5.033 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.415 2.014 -6.022 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.123 0.146 -3.554 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.201 0.825 -5.183 1.00 0.00 H new HETATM 32 N ABA A 3 1.938 1.265 1.454 1.00 0.00 N HETATM 33 CA ABA A 3 0.650 0.600 1.548 1.00 0.00 C HETATM 34 C ABA A 3 -0.386 1.355 0.724 1.00 0.00 C HETATM 35 O ABA A 3 -0.439 2.587 0.761 1.00 0.00 O HETATM 36 CB ABA A 3 0.199 0.510 3.007 1.00 0.00 C HETATM 37 CG ABA A 3 -0.469 -0.802 3.356 1.00 0.00 C HETATM 0 HG3 ABA A 3 0.227 -1.623 3.180 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.354 -0.937 2.734 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.762 -0.793 4.406 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.492 1.327 3.216 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.064 0.651 3.655 1.00 0.00 H new HETATM 0 HA ABA A 3 0.749 -0.411 1.154 1.00 0.00 H new HETATM 0 H ABA A 3 2.036 2.111 0.892 1.00 0.00 H new ATOM 45 N THR A 4 -1.194 0.618 -0.024 1.00 0.00 N ATOM 46 CA THR A 4 -2.221 1.223 -0.855 1.00 0.00 C ATOM 47 C THR A 4 -3.355 1.774 0.002 1.00 0.00 C ATOM 48 O THR A 4 -3.680 1.219 1.052 1.00 0.00 O ATOM 49 CB THR A 4 -2.793 0.216 -1.876 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.416 -0.881 -1.198 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.700 -0.307 -2.795 1.00 0.00 C ATOM 0 H THR A 4 -1.157 -0.400 -0.072 1.00 0.00 H new ATOM 0 HA THR A 4 -1.750 2.040 -1.401 1.00 0.00 H new ATOM 0 HB THR A 4 -3.537 0.736 -2.479 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.377 -0.880 -1.389 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.129 -1.014 -3.505 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.252 0.525 -3.338 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.934 -0.807 -2.202 1.00 0.00 H new ATOM 59 N LYS A 5 -3.963 2.859 -0.455 1.00 0.00 N ATOM 60 CA LYS A 5 -5.071 3.477 0.259 1.00 0.00 C ATOM 61 C LYS A 5 -6.381 2.806 -0.130 1.00 0.00 C ATOM 62 O LYS A 5 -7.354 3.461 -0.496 1.00 0.00 O ATOM 63 CB LYS A 5 -5.124 4.981 -0.028 1.00 0.00 C ATOM 64 CG LYS A 5 -3.941 5.747 0.540 1.00 0.00 C ATOM 65 CD LYS A 5 -4.030 7.231 0.221 1.00 0.00 C ATOM 66 CE LYS A 5 -2.900 8.012 0.875 1.00 0.00 C ATOM 67 NZ LYS A 5 -1.559 7.536 0.437 1.00 0.00 N ATOM 0 H LYS A 5 -3.706 3.332 -1.322 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.917 3.343 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.164 5.136 -1.106 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.045 5.390 0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.902 5.608 1.620 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.015 5.342 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.995 7.375 -0.859 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.989 7.621 0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.005 9.070 0.634 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.979 7.923 1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.828 8.189 0.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.385 6.585 0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.525 7.501 -0.602 1.00 0.00 H new ATOM 81 N SER A 6 -6.382 1.488 -0.055 1.00 0.00 N ATOM 82 CA SER A 6 -7.544 0.692 -0.397 1.00 0.00 C ATOM 83 C SER A 6 -7.752 -0.389 0.654 1.00 0.00 C ATOM 84 O SER A 6 -6.950 -0.514 1.575 1.00 0.00 O ATOM 85 CB SER A 6 -7.343 0.055 -1.774 1.00 0.00 C ATOM 86 OG SER A 6 -6.140 -0.702 -1.816 1.00 0.00 O ATOM 0 H SER A 6 -5.576 0.940 0.245 1.00 0.00 H new ATOM 0 HA SER A 6 -8.426 1.332 -0.427 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.190 -0.590 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.314 0.833 -2.537 1.00 0.00 H new ATOM 0 HG SER A 6 -6.035 -1.100 -2.705 1.00 0.00 H new ATOM 92 N ILE A 7 -8.808 -1.176 0.510 1.00 0.00 N ATOM 93 CA ILE A 7 -9.083 -2.251 1.449 1.00 0.00 C ATOM 94 C ILE A 7 -9.458 -3.526 0.698 1.00 0.00 C ATOM 95 O ILE A 7 -10.373 -3.527 -0.124 1.00 0.00 O ATOM 96 CB ILE A 7 -10.203 -1.890 2.455 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.453 -1.402 1.719 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.714 -0.843 3.447 1.00 0.00 C ATOM 99 CD1 ILE A 7 -12.628 -1.115 2.631 1.00 0.00 C ATOM 0 H ILE A 7 -9.487 -1.090 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.169 -2.412 2.021 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.468 -2.789 3.012 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.206 -0.497 1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.749 -2.154 0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.515 -0.602 4.146 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.858 -1.234 3.997 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.419 0.058 2.909 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.475 -0.774 2.036 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.903 -2.023 3.167 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.352 -0.341 3.347 1.00 0.00 H new ATOM 111 N PRO A 8 -8.751 -4.631 0.972 1.00 0.00 N ATOM 112 CA PRO A 8 -7.656 -4.659 1.943 1.00 0.00 C ATOM 113 C PRO A 8 -6.423 -3.910 1.432 1.00 0.00 C ATOM 114 O PRO A 8 -6.112 -3.955 0.241 1.00 0.00 O ATOM 115 CB PRO A 8 -7.343 -6.155 2.112 1.00 0.00 C ATOM 116 CG PRO A 8 -8.448 -6.881 1.412 1.00 0.00 C ATOM 117 CD PRO A 8 -8.961 -5.944 0.359 1.00 0.00 C ATOM 0 HA PRO A 8 -7.931 -4.170 2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.375 -6.404 1.678 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.300 -6.429 3.166 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.085 -7.807 0.966 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.239 -7.153 2.111 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.413 -6.047 -0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.012 -6.123 0.134 1.00 0.00 H new ATOM 125 N PRO A 9 -5.720 -3.195 2.322 1.00 0.00 N ATOM 126 CA PRO A 9 -4.530 -2.424 1.954 1.00 0.00 C ATOM 127 C PRO A 9 -3.362 -3.321 1.559 1.00 0.00 C ATOM 128 O PRO A 9 -2.906 -4.150 2.349 1.00 0.00 O ATOM 129 CB PRO A 9 -4.185 -1.637 3.227 1.00 0.00 C ATOM 130 CG PRO A 9 -5.378 -1.766 4.116 1.00 0.00 C ATOM 131 CD PRO A 9 -6.030 -3.066 3.751 1.00 0.00 C ATOM 0 HA PRO A 9 -4.718 -1.789 1.088 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.293 -2.040 3.707 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.979 -0.592 2.997 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.084 -1.758 5.166 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.064 -0.932 3.971 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.626 -3.897 4.329 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.105 -3.044 3.931 1.00 0.00 H new ATOM 139 N ILE A 10 -2.871 -3.142 0.341 1.00 0.00 N ATOM 140 CA ILE A 10 -1.748 -3.926 -0.142 1.00 0.00 C ATOM 141 C ILE A 10 -0.449 -3.332 0.382 1.00 0.00 C ATOM 142 O ILE A 10 -0.161 -2.152 0.161 1.00 0.00 O ATOM 143 CB ILE A 10 -1.698 -4.001 -1.692 1.00 0.00 C ATOM 144 CG1 ILE A 10 -2.916 -4.743 -2.256 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.416 -4.680 -2.157 1.00 0.00 C ATOM 146 CD1 ILE A 10 -4.163 -3.892 -2.376 1.00 0.00 C ATOM 0 H ILE A 10 -3.233 -2.462 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.878 -4.943 0.228 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.716 -2.979 -2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.663 -5.137 -3.240 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.134 -5.598 -1.616 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.401 -4.722 -3.246 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.445 -4.112 -1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.373 -5.692 -1.754 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.976 -4.493 -2.783 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.445 -3.519 -1.391 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.967 -3.051 -3.040 1.00 0.00 H new HETATM 158 N ABA A 11 0.330 -4.143 1.078 1.00 0.00 N HETATM 159 CA ABA A 11 1.593 -3.693 1.630 1.00 0.00 C HETATM 160 C ABA A 11 2.751 -4.193 0.782 1.00 0.00 C HETATM 161 O ABA A 11 2.899 -5.395 0.563 1.00 0.00 O HETATM 162 CB ABA A 11 1.755 -4.176 3.072 1.00 0.00 C HETATM 163 CG ABA A 11 2.600 -3.257 3.928 1.00 0.00 C HETATM 0 HG3 ABA A 11 2.140 -2.270 3.966 1.00 0.00 H new HETATM 0 HG2 ABA A 11 3.598 -3.176 3.498 1.00 0.00 H new HETATM 0 HG1 ABA A 11 2.671 -3.663 4.937 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.205 -5.169 3.065 1.00 0.00 H new HETATM 0 HB2 ABA A 11 0.769 -4.276 3.526 1.00 0.00 H new HETATM 0 HA ABA A 11 1.597 -2.603 1.625 1.00 0.00 H new ATOM 171 N PHE A 12 3.570 -3.268 0.314 1.00 0.00 N ATOM 172 CA PHE A 12 4.723 -3.604 -0.501 1.00 0.00 C ATOM 173 C PHE A 12 5.917 -3.905 0.399 1.00 0.00 C ATOM 174 O PHE A 12 5.973 -3.422 1.529 1.00 0.00 O ATOM 175 CB PHE A 12 5.056 -2.463 -1.467 1.00 0.00 C ATOM 176 CG PHE A 12 4.075 -2.308 -2.600 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.722 -2.124 -2.357 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.515 -2.342 -3.914 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.829 -1.977 -3.400 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.625 -2.197 -4.961 1.00 0.00 C ATOM 181 CZ PHE A 12 2.280 -2.013 -4.705 1.00 0.00 C ATOM 0 H PHE A 12 3.456 -2.269 0.487 1.00 0.00 H new ATOM 0 HA PHE A 12 4.489 -4.489 -1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.098 -1.529 -0.907 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.050 -2.631 -1.882 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.362 -2.095 -1.339 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.565 -2.483 -4.122 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.778 -1.834 -3.195 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.981 -2.228 -5.980 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.584 -1.898 -5.522 1.00 0.00 H new ATOM 191 N PRO A 13 6.877 -4.717 -0.083 1.00 0.00 N ATOM 192 CA PRO A 13 8.072 -5.089 0.693 1.00 0.00 C ATOM 193 C PRO A 13 8.841 -3.875 1.209 1.00 0.00 C ATOM 194 O PRO A 13 9.470 -3.931 2.265 1.00 0.00 O ATOM 195 CB PRO A 13 8.923 -5.868 -0.314 1.00 0.00 C ATOM 196 CG PRO A 13 7.951 -6.386 -1.315 1.00 0.00 C ATOM 197 CD PRO A 13 6.869 -5.347 -1.415 1.00 0.00 C ATOM 0 HA PRO A 13 7.811 -5.657 1.586 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.668 -5.225 -0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.463 -6.682 0.170 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.431 -6.544 -2.281 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.542 -7.347 -1.002 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.078 -4.624 -2.203 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.902 -5.795 -1.642 1.00 0.00 H new ATOM 205 N ASP A 14 8.780 -2.782 0.458 1.00 0.00 N ATOM 206 CA ASP A 14 9.459 -1.546 0.832 1.00 0.00 C ATOM 207 C ASP A 14 8.803 -0.899 2.049 1.00 0.00 C ATOM 208 O ASP A 14 9.476 -0.268 2.863 1.00 0.00 O ATOM 209 CB ASP A 14 9.498 -0.563 -0.345 1.00 0.00 C ATOM 210 CG ASP A 14 8.164 -0.414 -1.052 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.203 0.101 -0.447 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.071 -0.820 -2.228 1.00 0.00 O ATOM 0 H ASP A 14 8.264 -2.726 -0.420 1.00 0.00 H new ATOM 0 HA ASP A 14 10.484 -1.802 1.099 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.819 0.413 0.018 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.246 -0.898 -1.064 1.00 0.00 H new TER 217 ASP A 14