USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 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 110:sc= 2.24 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 1.02 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.231 (180deg=-0.231) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.463 -1.135 2.383 1.00 0.00 N ATOM 2 CA GLY A 1 6.654 -0.645 3.479 1.00 0.00 C ATOM 3 C GLY A 1 5.454 0.140 2.994 1.00 0.00 C ATOM 4 O GLY A 1 4.594 0.534 3.781 1.00 0.00 O ATOM 0 H2 GLY A 1 8.273 -1.666 2.760 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.316 -1.486 4.084 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.264 -0.013 4.125 1.00 0.00 H new ATOM 8 N ARG A 2 5.403 0.376 1.687 1.00 0.00 N ATOM 9 CA ARG A 2 4.311 1.124 1.080 1.00 0.00 C ATOM 10 C ARG A 2 2.991 0.372 1.224 1.00 0.00 C ATOM 11 O ARG A 2 2.959 -0.856 1.220 1.00 0.00 O ATOM 12 CB ARG A 2 4.610 1.378 -0.398 1.00 0.00 C ATOM 13 CG ARG A 2 4.207 2.762 -0.879 1.00 0.00 C ATOM 14 CD ARG A 2 4.901 3.853 -0.075 1.00 0.00 C ATOM 15 NE ARG A 2 6.339 3.605 0.058 1.00 0.00 N ATOM 16 CZ ARG A 2 7.193 4.429 0.658 1.00 0.00 C ATOM 17 NH1 ARG A 2 6.781 5.597 1.146 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.467 4.075 0.765 1.00 0.00 N ATOM 0 H ARG A 2 6.111 0.057 1.025 1.00 0.00 H new ATOM 0 HA ARG A 2 4.220 2.079 1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.677 1.240 -0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.091 0.630 -0.997 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.458 2.870 -1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.126 2.878 -0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.742 4.817 -0.559 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.451 3.916 0.916 1.00 0.00 H new ATOM 0 HE ARG A 2 6.710 2.741 -0.337 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.801 5.868 1.062 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.445 6.221 1.604 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.781 3.180 0.389 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.133 4.698 1.223 1.00 0.00 H new HETATM 32 N ABA A 3 1.902 1.112 1.348 1.00 0.00 N HETATM 33 CA ABA A 3 0.587 0.510 1.488 1.00 0.00 C HETATM 34 C ABA A 3 -0.425 1.278 0.654 1.00 0.00 C HETATM 35 O ABA A 3 -0.445 2.509 0.675 1.00 0.00 O HETATM 36 CB ABA A 3 0.156 0.493 2.955 1.00 0.00 C HETATM 37 CG ABA A 3 -0.243 -0.881 3.453 1.00 0.00 C HETATM 0 HG3 ABA A 3 0.601 -1.563 3.354 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.081 -1.253 2.863 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.537 -0.817 4.501 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.683 1.176 3.087 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.973 0.870 3.570 1.00 0.00 H new HETATM 0 HA ABA A 3 0.635 -0.519 1.132 1.00 0.00 H new HETATM 0 H ABA A 3 2.027 1.931 0.753 1.00 0.00 H new ATOM 45 N THR A 4 -1.247 0.554 -0.088 1.00 0.00 N ATOM 46 CA THR A 4 -2.253 1.177 -0.933 1.00 0.00 C ATOM 47 C THR A 4 -3.395 1.743 -0.097 1.00 0.00 C ATOM 48 O THR A 4 -3.751 1.187 0.943 1.00 0.00 O ATOM 49 CB THR A 4 -2.820 0.186 -1.971 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.424 -0.934 -1.312 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.727 -0.302 -2.909 1.00 0.00 C ATOM 0 H THR A 4 -1.238 -0.465 -0.122 1.00 0.00 H new ATOM 0 HA THR A 4 -1.759 1.990 -1.464 1.00 0.00 H new ATOM 0 HB THR A 4 -3.576 0.709 -2.557 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.397 -0.891 -1.420 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.152 -0.999 -3.631 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.294 0.548 -3.437 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.951 -0.805 -2.333 1.00 0.00 H new ATOM 59 N LYS A 5 -3.973 2.843 -0.560 1.00 0.00 N ATOM 60 CA LYS A 5 -5.086 3.484 0.131 1.00 0.00 C ATOM 61 C LYS A 5 -6.393 2.779 -0.215 1.00 0.00 C ATOM 62 O LYS A 5 -7.378 3.410 -0.597 1.00 0.00 O ATOM 63 CB LYS A 5 -5.172 4.968 -0.242 1.00 0.00 C ATOM 64 CG LYS A 5 -3.933 5.768 0.130 1.00 0.00 C ATOM 65 CD LYS A 5 -4.113 7.251 -0.167 1.00 0.00 C ATOM 66 CE LYS A 5 -4.346 7.507 -1.647 1.00 0.00 C ATOM 67 NZ LYS A 5 -4.550 8.952 -1.937 1.00 0.00 N ATOM 0 H LYS A 5 -3.687 3.314 -1.418 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.915 3.408 1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.340 5.054 -1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.039 5.407 0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.716 5.632 1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.074 5.387 -0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.957 7.636 0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.229 7.797 0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.493 7.140 -2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.218 6.944 -1.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.705 9.083 -2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.379 9.297 -1.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.708 9.487 -1.644 1.00 0.00 H new ATOM 81 N SER A 6 -6.377 1.467 -0.087 1.00 0.00 N ATOM 82 CA SER A 6 -7.535 0.644 -0.386 1.00 0.00 C ATOM 83 C SER A 6 -7.752 -0.371 0.727 1.00 0.00 C ATOM 84 O SER A 6 -6.924 -0.493 1.627 1.00 0.00 O ATOM 85 CB SER A 6 -7.326 -0.076 -1.721 1.00 0.00 C ATOM 86 OG SER A 6 -6.135 -0.854 -1.702 1.00 0.00 O ATOM 0 H SER A 6 -5.562 0.940 0.227 1.00 0.00 H new ATOM 0 HA SER A 6 -8.417 1.280 -0.459 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.181 -0.719 -1.929 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.274 0.655 -2.528 1.00 0.00 H new ATOM 0 HG SER A 6 -6.025 -1.305 -2.565 1.00 0.00 H new ATOM 92 N ILE A 7 -8.855 -1.102 0.659 1.00 0.00 N ATOM 93 CA ILE A 7 -9.163 -2.117 1.654 1.00 0.00 C ATOM 94 C ILE A 7 -9.544 -3.419 0.955 1.00 0.00 C ATOM 95 O ILE A 7 -10.510 -3.456 0.197 1.00 0.00 O ATOM 96 CB ILE A 7 -10.321 -1.678 2.586 1.00 0.00 C ATOM 97 CG1 ILE A 7 -9.929 -0.434 3.393 1.00 0.00 C ATOM 98 CG2 ILE A 7 -10.723 -2.813 3.522 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.780 -0.660 4.357 1.00 0.00 C ATOM 0 H ILE A 7 -9.554 -1.010 -0.078 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.273 -2.262 2.267 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.178 -1.427 1.961 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.658 0.364 2.702 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.798 -0.089 3.954 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.537 -2.482 4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.051 -3.670 2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.868 -3.099 4.135 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.564 0.266 4.889 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.053 -1.435 5.074 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -7.896 -0.974 3.802 1.00 0.00 H new ATOM 111 N PRO A 8 -8.792 -4.505 1.197 1.00 0.00 N ATOM 112 CA PRO A 8 -7.628 -4.507 2.091 1.00 0.00 C ATOM 113 C PRO A 8 -6.425 -3.791 1.477 1.00 0.00 C ATOM 114 O PRO A 8 -6.210 -3.845 0.263 1.00 0.00 O ATOM 115 CB PRO A 8 -7.315 -6.001 2.291 1.00 0.00 C ATOM 116 CG PRO A 8 -8.448 -6.743 1.659 1.00 0.00 C ATOM 117 CD PRO A 8 -9.014 -5.828 0.613 1.00 0.00 C ATOM 0 HA PRO A 8 -7.836 -3.978 3.021 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.366 -6.267 1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.231 -6.244 3.350 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.103 -7.676 1.214 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.204 -7.003 2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.504 -5.940 -0.344 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.072 -6.021 0.435 1.00 0.00 H new ATOM 125 N PRO A 9 -5.633 -3.097 2.305 1.00 0.00 N ATOM 126 CA PRO A 9 -4.458 -2.362 1.836 1.00 0.00 C ATOM 127 C PRO A 9 -3.314 -3.291 1.438 1.00 0.00 C ATOM 128 O PRO A 9 -2.884 -4.141 2.220 1.00 0.00 O ATOM 129 CB PRO A 9 -4.064 -1.510 3.044 1.00 0.00 C ATOM 130 CG PRO A 9 -4.586 -2.252 4.226 1.00 0.00 C ATOM 131 CD PRO A 9 -5.828 -2.965 3.762 1.00 0.00 C ATOM 0 HA PRO A 9 -4.673 -1.778 0.941 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.983 -1.385 3.103 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.498 -0.512 2.981 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.846 -2.961 4.598 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.813 -1.569 5.045 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.934 -3.938 4.241 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.727 -2.395 3.995 1.00 0.00 H new ATOM 139 N ILE A 10 -2.817 -3.112 0.225 1.00 0.00 N ATOM 140 CA ILE A 10 -1.717 -3.920 -0.272 1.00 0.00 C ATOM 141 C ILE A 10 -0.406 -3.390 0.289 1.00 0.00 C ATOM 142 O ILE A 10 -0.098 -2.205 0.148 1.00 0.00 O ATOM 143 CB ILE A 10 -1.661 -3.915 -1.817 1.00 0.00 C ATOM 144 CG1 ILE A 10 -2.989 -4.411 -2.404 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.501 -4.766 -2.319 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.367 -5.812 -1.967 1.00 0.00 C ATOM 0 H ILE A 10 -3.159 -2.413 -0.434 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.876 -4.948 0.054 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.498 -2.890 -2.150 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.783 -3.723 -2.113 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.927 -4.384 -3.492 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.481 -4.748 -3.409 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.437 -4.367 -1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.628 -5.793 -1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.317 -6.092 -2.423 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.593 -6.512 -2.282 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.463 -5.841 -0.882 1.00 0.00 H new HETATM 158 N ABA A 11 0.352 -4.259 0.935 1.00 0.00 N HETATM 159 CA ABA A 11 1.620 -3.865 1.524 1.00 0.00 C HETATM 160 C ABA A 11 2.784 -4.255 0.625 1.00 0.00 C HETATM 161 O ABA A 11 2.929 -5.416 0.244 1.00 0.00 O HETATM 162 CB ABA A 11 1.791 -4.498 2.905 1.00 0.00 C HETATM 163 CG ABA A 11 2.605 -3.654 3.861 1.00 0.00 C HETATM 0 HG3 ABA A 11 2.115 -2.691 4.003 1.00 0.00 H new HETATM 0 HG2 ABA A 11 3.602 -3.497 3.449 1.00 0.00 H new HETATM 0 HG1 ABA A 11 2.685 -4.165 4.820 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.271 -5.470 2.793 1.00 0.00 H new HETATM 0 HB2 ABA A 11 0.807 -4.676 3.338 1.00 0.00 H new HETATM 0 HA ABA A 11 1.615 -2.780 1.631 1.00 0.00 H new ATOM 171 N PHE A 12 3.613 -3.276 0.305 1.00 0.00 N ATOM 172 CA PHE A 12 4.781 -3.488 -0.530 1.00 0.00 C ATOM 173 C PHE A 12 5.983 -3.817 0.351 1.00 0.00 C ATOM 174 O PHE A 12 6.004 -3.452 1.527 1.00 0.00 O ATOM 175 CB PHE A 12 5.068 -2.248 -1.385 1.00 0.00 C ATOM 176 CG PHE A 12 4.027 -1.967 -2.438 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.713 -1.694 -2.090 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.372 -1.967 -3.781 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.764 -1.430 -3.059 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.427 -1.703 -4.755 1.00 0.00 C ATOM 181 CZ PHE A 12 2.121 -1.434 -4.392 1.00 0.00 C ATOM 0 H PHE A 12 3.495 -2.312 0.617 1.00 0.00 H new ATOM 0 HA PHE A 12 4.589 -4.324 -1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.149 -1.380 -0.730 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.036 -2.372 -1.871 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.428 -1.688 -1.048 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.392 -2.176 -4.070 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.744 -1.221 -2.773 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.709 -1.707 -5.798 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.381 -1.227 -5.151 1.00 0.00 H new ATOM 191 N PRO A 13 6.989 -4.525 -0.194 1.00 0.00 N ATOM 192 CA PRO A 13 8.194 -4.917 0.556 1.00 0.00 C ATOM 193 C PRO A 13 8.931 -3.735 1.189 1.00 0.00 C ATOM 194 O PRO A 13 9.585 -3.885 2.219 1.00 0.00 O ATOM 195 CB PRO A 13 9.076 -5.582 -0.507 1.00 0.00 C ATOM 196 CG PRO A 13 8.129 -6.033 -1.562 1.00 0.00 C ATOM 197 CD PRO A 13 7.022 -5.018 -1.583 1.00 0.00 C ATOM 0 HA PRO A 13 7.940 -5.562 1.397 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.809 -4.881 -0.907 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.632 -6.422 -0.090 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.624 -6.092 -2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.743 -7.028 -1.341 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.226 -4.214 -2.291 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.071 -5.465 -1.874 1.00 0.00 H new ATOM 205 N ASP A 14 8.825 -2.567 0.564 1.00 0.00 N ATOM 206 CA ASP A 14 9.485 -1.361 1.065 1.00 0.00 C ATOM 207 C ASP A 14 8.739 -0.789 2.268 1.00 0.00 C ATOM 208 O ASP A 14 9.306 -0.042 3.066 1.00 0.00 O ATOM 209 CB ASP A 14 9.588 -0.302 -0.040 1.00 0.00 C ATOM 210 CG ASP A 14 8.275 0.416 -0.290 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.251 -0.264 -0.491 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.267 1.667 -0.289 1.00 0.00 O ATOM 0 H ASP A 14 8.288 -2.427 -0.292 1.00 0.00 H new ATOM 0 HA ASP A 14 10.490 -1.638 1.382 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.350 0.428 0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.918 -0.778 -0.963 1.00 0.00 H new TER 217 ASP A 14