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 120:sc= 2.24 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 1.05 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.628 (180deg=-0.628) USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= -0.0126 (180deg=-0.134) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.550 -1.068 2.284 1.00 0.00 N ATOM 2 CA GLY A 1 6.837 -0.455 3.387 1.00 0.00 C ATOM 3 C GLY A 1 5.569 0.269 2.967 1.00 0.00 C ATOM 4 O GLY A 1 4.664 0.457 3.781 1.00 0.00 O ATOM 0 H2 GLY A 1 8.403 -1.543 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.581 -1.225 4.115 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.499 0.251 3.888 1.00 0.00 H new ATOM 8 N ARG A 2 5.499 0.697 1.705 1.00 0.00 N ATOM 9 CA ARG A 2 4.321 1.418 1.209 1.00 0.00 C ATOM 10 C ARG A 2 3.052 0.575 1.314 1.00 0.00 C ATOM 11 O ARG A 2 3.101 -0.652 1.326 1.00 0.00 O ATOM 12 CB ARG A 2 4.503 1.875 -0.243 1.00 0.00 C ATOM 13 CG ARG A 2 5.056 3.288 -0.389 1.00 0.00 C ATOM 14 CD ARG A 2 6.554 3.333 -0.148 1.00 0.00 C ATOM 15 NE ARG A 2 7.273 2.496 -1.104 1.00 0.00 N ATOM 16 CZ ARG A 2 7.509 2.815 -2.376 1.00 0.00 C ATOM 17 NH1 ARG A 2 7.184 4.018 -2.841 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.085 1.926 -3.177 1.00 0.00 N ATOM 0 H ARG A 2 6.235 0.560 1.012 1.00 0.00 H new ATOM 0 HA ARG A 2 4.214 2.296 1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.173 1.180 -0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.541 1.819 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.837 3.663 -1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.554 3.950 0.317 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.906 4.362 -0.226 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.771 2.998 0.866 1.00 0.00 H new ATOM 0 HE ARG A 2 7.622 1.597 -0.772 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.751 4.704 -2.223 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.368 4.255 -3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.343 1.007 -2.817 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.269 2.162 -4.152 1.00 0.00 H new HETATM 32 N ABA A 3 1.915 1.250 1.385 1.00 0.00 N HETATM 33 CA ABA A 3 0.629 0.582 1.481 1.00 0.00 C HETATM 34 C ABA A 3 -0.413 1.348 0.676 1.00 0.00 C HETATM 35 O ABA A 3 -0.490 2.577 0.760 1.00 0.00 O HETATM 36 CB ABA A 3 0.189 0.474 2.943 1.00 0.00 C HETATM 37 CG ABA A 3 -0.239 -0.921 3.347 1.00 0.00 C HETATM 0 HG3 ABA A 3 0.592 -1.612 3.206 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.081 -1.236 2.730 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.537 -0.921 4.395 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.638 1.163 3.117 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.010 0.793 3.585 1.00 0.00 H new HETATM 0 HA ABA A 3 0.726 -0.425 1.074 1.00 0.00 H new HETATM 0 H ABA A 3 2.006 2.103 0.834 1.00 0.00 H new ATOM 45 N THR A 4 -1.199 0.626 -0.111 1.00 0.00 N ATOM 46 CA THR A 4 -2.225 1.243 -0.935 1.00 0.00 C ATOM 47 C THR A 4 -3.381 1.750 -0.079 1.00 0.00 C ATOM 48 O THR A 4 -3.690 1.175 0.966 1.00 0.00 O ATOM 49 CB THR A 4 -2.768 0.265 -1.998 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.322 -0.894 -1.368 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.671 -0.155 -2.965 1.00 0.00 C ATOM 0 H THR A 4 -1.144 -0.389 -0.195 1.00 0.00 H new ATOM 0 HA THR A 4 -1.757 2.085 -1.445 1.00 0.00 H new ATOM 0 HB THR A 4 -3.548 0.779 -2.559 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.271 -0.969 -1.599 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.081 -0.844 -3.703 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.275 0.726 -3.471 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.870 -0.648 -2.414 1.00 0.00 H new ATOM 59 N LYS A 5 -4.019 2.821 -0.529 1.00 0.00 N ATOM 60 CA LYS A 5 -5.151 3.403 0.184 1.00 0.00 C ATOM 61 C LYS A 5 -6.435 2.672 -0.191 1.00 0.00 C ATOM 62 O LYS A 5 -7.443 3.286 -0.535 1.00 0.00 O ATOM 63 CB LYS A 5 -5.279 4.903 -0.118 1.00 0.00 C ATOM 64 CG LYS A 5 -4.271 5.777 0.622 1.00 0.00 C ATOM 65 CD LYS A 5 -2.849 5.565 0.123 1.00 0.00 C ATOM 66 CE LYS A 5 -1.844 6.358 0.942 1.00 0.00 C ATOM 67 NZ LYS A 5 -2.100 7.824 0.875 1.00 0.00 N ATOM 0 H LYS A 5 -3.771 3.308 -1.390 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.979 3.290 1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.160 5.058 -1.190 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.286 5.230 0.141 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.544 6.825 0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.316 5.557 1.689 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.601 4.505 0.169 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.782 5.863 -0.923 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.884 6.030 1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.837 6.149 0.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.318 8.334 1.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.171 8.119 -0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.990 8.044 1.365 1.00 0.00 H new ATOM 81 N SER A 6 -6.374 1.357 -0.127 1.00 0.00 N ATOM 82 CA SER A 6 -7.505 0.511 -0.458 1.00 0.00 C ATOM 83 C SER A 6 -7.760 -0.478 0.670 1.00 0.00 C ATOM 84 O SER A 6 -6.970 -0.571 1.605 1.00 0.00 O ATOM 85 CB SER A 6 -7.224 -0.238 -1.763 1.00 0.00 C ATOM 86 OG SER A 6 -6.017 -0.986 -1.673 1.00 0.00 O ATOM 0 H SER A 6 -5.539 0.844 0.156 1.00 0.00 H new ATOM 0 HA SER A 6 -8.392 1.131 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.054 -0.907 -1.988 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.155 0.473 -2.587 1.00 0.00 H new ATOM 0 HG SER A 6 -5.860 -1.457 -2.518 1.00 0.00 H new ATOM 92 N ILE A 7 -8.852 -1.222 0.576 1.00 0.00 N ATOM 93 CA ILE A 7 -9.186 -2.214 1.585 1.00 0.00 C ATOM 94 C ILE A 7 -9.518 -3.537 0.902 1.00 0.00 C ATOM 95 O ILE A 7 -10.471 -3.611 0.128 1.00 0.00 O ATOM 96 CB ILE A 7 -10.391 -1.786 2.469 1.00 0.00 C ATOM 97 CG1 ILE A 7 -10.101 -0.482 3.226 1.00 0.00 C ATOM 98 CG2 ILE A 7 -10.748 -2.889 3.456 1.00 0.00 C ATOM 99 CD1 ILE A 7 -10.412 0.772 2.435 1.00 0.00 C ATOM 0 H ILE A 7 -9.522 -1.157 -0.190 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.318 -2.317 2.237 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.237 -1.611 1.805 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.683 -0.472 4.147 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.050 -0.467 3.513 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.594 -2.572 4.066 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.014 -3.794 2.910 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.892 -3.092 4.100 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.180 1.650 3.038 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.810 0.787 1.526 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.469 0.782 2.170 1.00 0.00 H new ATOM 111 N PRO A 8 -8.742 -4.600 1.172 1.00 0.00 N ATOM 112 CA PRO A 8 -7.592 -4.567 2.084 1.00 0.00 C ATOM 113 C PRO A 8 -6.397 -3.819 1.487 1.00 0.00 C ATOM 114 O PRO A 8 -6.176 -3.846 0.274 1.00 0.00 O ATOM 115 CB PRO A 8 -7.240 -6.050 2.293 1.00 0.00 C ATOM 116 CG PRO A 8 -8.351 -6.825 1.660 1.00 0.00 C ATOM 117 CD PRO A 8 -8.928 -5.935 0.600 1.00 0.00 C ATOM 0 HA PRO A 8 -7.831 -4.041 3.008 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.282 -6.293 1.833 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.153 -6.286 3.354 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.981 -7.755 1.229 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.108 -7.094 2.397 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.407 -6.045 -0.351 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.979 -6.154 0.414 1.00 0.00 H new ATOM 125 N PRO A 9 -5.617 -3.126 2.333 1.00 0.00 N ATOM 126 CA PRO A 9 -4.451 -2.363 1.888 1.00 0.00 C ATOM 127 C PRO A 9 -3.301 -3.268 1.457 1.00 0.00 C ATOM 128 O PRO A 9 -2.852 -4.127 2.218 1.00 0.00 O ATOM 129 CB PRO A 9 -4.043 -1.546 3.124 1.00 0.00 C ATOM 130 CG PRO A 9 -5.156 -1.710 4.107 1.00 0.00 C ATOM 131 CD PRO A 9 -5.810 -3.020 3.783 1.00 0.00 C ATOM 0 HA PRO A 9 -4.685 -1.749 1.018 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.101 -1.906 3.537 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.899 -0.496 2.868 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.777 -1.706 5.129 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.869 -0.889 4.029 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.343 -3.849 4.315 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.866 -3.023 4.052 1.00 0.00 H new ATOM 139 N ILE A 10 -2.816 -3.059 0.241 1.00 0.00 N ATOM 140 CA ILE A 10 -1.710 -3.842 -0.277 1.00 0.00 C ATOM 141 C ILE A 10 -0.403 -3.306 0.285 1.00 0.00 C ATOM 142 O ILE A 10 -0.077 -2.131 0.105 1.00 0.00 O ATOM 143 CB ILE A 10 -1.662 -3.809 -1.821 1.00 0.00 C ATOM 144 CG1 ILE A 10 -2.992 -4.299 -2.404 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.505 -4.658 -2.338 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.066 -4.210 -3.914 1.00 0.00 C ATOM 0 H ILE A 10 -3.173 -2.353 -0.403 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.855 -4.877 0.032 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.501 -2.780 -2.142 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.151 -5.334 -2.102 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.804 -3.713 -1.974 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.487 -4.623 -3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.435 -4.269 -1.946 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.636 -5.689 -2.010 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.036 -4.574 -4.253 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.939 -3.173 -4.224 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.276 -4.819 -4.354 1.00 0.00 H new HETATM 158 N ABA A 11 0.331 -4.157 0.980 1.00 0.00 N HETATM 159 CA ABA A 11 1.594 -3.757 1.578 1.00 0.00 C HETATM 160 C ABA A 11 2.763 -4.096 0.666 1.00 0.00 C HETATM 161 O ABA A 11 2.954 -5.250 0.285 1.00 0.00 O HETATM 162 CB ABA A 11 1.780 -4.433 2.937 1.00 0.00 C HETATM 163 CG ABA A 11 2.650 -3.644 3.892 1.00 0.00 C HETATM 0 HG3 ABA A 11 2.199 -2.668 4.073 1.00 0.00 H new HETATM 0 HG2 ABA A 11 3.640 -3.511 3.457 1.00 0.00 H new HETATM 0 HG1 ABA A 11 2.738 -4.184 4.835 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.221 -5.418 2.786 1.00 0.00 H new HETATM 0 HB2 ABA A 11 0.802 -4.588 3.393 1.00 0.00 H new HETATM 0 HA ABA A 11 1.569 -2.676 1.719 1.00 0.00 H new ATOM 171 N PHE A 12 3.550 -3.084 0.342 1.00 0.00 N ATOM 172 CA PHE A 12 4.721 -3.254 -0.499 1.00 0.00 C ATOM 173 C PHE A 12 5.875 -3.759 0.356 1.00 0.00 C ATOM 174 O PHE A 12 5.962 -3.422 1.535 1.00 0.00 O ATOM 175 CB PHE A 12 5.106 -1.933 -1.177 1.00 0.00 C ATOM 176 CG PHE A 12 4.152 -1.485 -2.253 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.797 -1.339 -1.993 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.615 -1.208 -3.530 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.926 -0.928 -2.982 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.749 -0.796 -4.525 1.00 0.00 C ATOM 181 CZ PHE A 12 2.402 -0.657 -4.250 1.00 0.00 C ATOM 0 H PHE A 12 3.395 -2.125 0.654 1.00 0.00 H new ATOM 0 HA PHE A 12 4.494 -3.978 -1.282 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.170 -1.154 -0.417 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.101 -2.038 -1.611 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.419 -1.550 -1.004 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.667 -1.316 -3.750 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.874 -0.818 -2.765 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.124 -0.583 -5.515 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.722 -0.337 -5.026 1.00 0.00 H new ATOM 191 N PRO A 13 6.771 -4.579 -0.222 1.00 0.00 N ATOM 192 CA PRO A 13 7.923 -5.137 0.497 1.00 0.00 C ATOM 193 C PRO A 13 8.782 -4.060 1.158 1.00 0.00 C ATOM 194 O PRO A 13 9.423 -4.304 2.179 1.00 0.00 O ATOM 195 CB PRO A 13 8.724 -5.866 -0.595 1.00 0.00 C ATOM 196 CG PRO A 13 8.162 -5.386 -1.893 1.00 0.00 C ATOM 197 CD PRO A 13 6.731 -5.032 -1.619 1.00 0.00 C ATOM 0 HA PRO A 13 7.606 -5.787 1.313 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.787 -5.638 -0.520 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.623 -6.947 -0.500 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.714 -4.521 -2.261 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.233 -6.159 -2.658 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.372 -4.250 -2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.070 -5.889 -1.748 1.00 0.00 H new ATOM 205 N ASP A 14 8.790 -2.876 0.562 1.00 0.00 N ATOM 206 CA ASP A 14 9.564 -1.758 1.081 1.00 0.00 C ATOM 207 C ASP A 14 8.881 -1.098 2.282 1.00 0.00 C ATOM 208 O ASP A 14 9.553 -0.619 3.194 1.00 0.00 O ATOM 209 CB ASP A 14 9.830 -0.721 -0.019 1.00 0.00 C ATOM 210 CG ASP A 14 8.582 -0.312 -0.778 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.601 0.127 -0.145 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.586 -0.400 -2.022 1.00 0.00 O ATOM 0 H ASP A 14 8.265 -2.665 -0.287 1.00 0.00 H new ATOM 0 HA ASP A 14 10.518 -2.159 1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.280 0.165 0.429 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.557 -1.127 -0.722 1.00 0.00 H new TER 217 ASP A 14