USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 5 BCX H2 : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 BCX H : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -125:sc= 0.0446 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 41:sc= 0.386 USER MOD Single : A 13 THR OG1 : rot 45:sc= 0.0484 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.859 -3.062 -3.367 1.00 0.00 C HETATM 2 O ACE A 1 -9.263 -2.098 -2.713 1.00 0.00 O HETATM 3 CH3 ACE A 1 -8.733 -2.970 -4.883 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.696 -3.141 -5.173 1.00 0.00 H new HETATM 0 H2 ACE A 1 -9.369 -3.724 -5.347 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.044 -1.979 -5.214 1.00 0.00 H new ATOM 7 N ILE A 2 -8.519 -4.242 -2.830 1.00 0.00 N ATOM 8 CA ILE A 2 -8.565 -4.535 -1.378 1.00 0.00 C ATOM 9 C ILE A 2 -7.209 -5.201 -1.021 1.00 0.00 C ATOM 10 O ILE A 2 -6.946 -6.354 -1.373 1.00 0.00 O ATOM 11 CB ILE A 2 -9.829 -5.348 -0.933 1.00 0.00 C ATOM 12 CG1 ILE A 2 -10.052 -6.746 -1.596 1.00 0.00 C ATOM 13 CG2 ILE A 2 -11.121 -4.498 -0.999 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.688 -7.932 -0.688 1.00 0.00 C ATOM 0 H ILE A 2 -8.200 -5.032 -3.391 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.685 -3.615 -0.806 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.593 -5.588 0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.098 -6.835 -1.891 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.458 -6.804 -2.508 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.971 -5.102 -0.682 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -11.023 -3.635 -0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -11.280 -4.157 -2.022 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.870 -8.866 -1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.635 -7.870 -0.413 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.300 -7.902 0.213 1.00 0.00 H new ATOM 26 N TRP A 3 -6.334 -4.430 -0.354 1.00 0.00 N ATOM 27 CA TRP A 3 -4.989 -4.895 0.068 1.00 0.00 C ATOM 28 C TRP A 3 -4.408 -4.040 1.227 1.00 0.00 C ATOM 29 O TRP A 3 -4.203 -4.572 2.322 1.00 0.00 O ATOM 30 CB TRP A 3 -4.020 -5.059 -1.150 1.00 0.00 C ATOM 31 CG TRP A 3 -3.241 -6.371 -1.157 1.00 0.00 C ATOM 32 CD1 TRP A 3 -3.816 -7.648 -1.295 1.00 0.00 C ATOM 33 CD2 TRP A 3 -1.880 -6.575 -1.071 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.838 -8.663 -1.289 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.642 -7.971 -1.150 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.802 -5.668 -0.936 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.316 -8.466 -1.092 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.494 -6.178 -0.874 1.00 0.00 C ATOM 39 CH2 TRP A 3 0.736 -7.556 -0.953 1.00 0.00 C ATOM 0 H TRP A 3 -6.533 -3.465 -0.089 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.104 -5.896 0.485 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.598 -4.987 -2.072 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.313 -4.230 -1.152 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.876 -7.828 -1.393 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.976 -9.670 -1.368 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.979 -4.604 -0.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.121 -9.527 -1.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.326 -5.499 -0.763 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.751 -7.921 -0.906 1.00 0.00 H new ATOM 50 N GLY A 4 -4.136 -2.743 0.990 1.00 0.00 N ATOM 51 CA GLY A 4 -3.582 -1.833 2.012 1.00 0.00 C ATOM 52 C GLY A 4 -2.223 -1.255 1.580 1.00 0.00 C ATOM 53 O GLY A 4 -2.169 -0.200 0.941 1.00 0.00 O ATOM 0 H GLY A 4 -4.294 -2.296 0.087 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.283 -1.018 2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.467 -2.370 2.954 1.00 0.00 H new HETATM 57 N BCX A 5 -1.143 -1.962 1.946 1.00 0.00 N HETATM 58 CC BCX A 5 0.923 -2.693 0.846 1.00 0.00 C HETATM 59 CA BCX A 5 0.246 -1.553 1.624 1.00 0.00 C HETATM 60 C BCX A 5 2.277 -2.341 0.196 1.00 0.00 C HETATM 61 O BCX A 5 2.391 -1.370 -0.553 1.00 0.00 O HETATM 62 CB BCX A 5 0.979 -1.176 2.932 1.00 0.00 C HETATM 63 SG BCX A 5 0.034 -0.043 3.963 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.242 -3.031 0.065 1.00 0.00 H new HETATM 0 HC1 BCX A 5 1.073 -3.533 1.524 1.00 0.00 H new HETATM 0 HBA BCX A 5 1.191 -2.083 3.498 1.00 0.00 H new HETATM 0 HB BCX A 5 1.939 -0.721 2.687 1.00 0.00 H new HETATM 0 HA BCX A 5 0.271 -0.669 0.987 1.00 0.00 H new ATOM 70 N SER A 6 3.233 -3.257 0.358 1.00 0.00 N ATOM 71 CA SER A 6 4.315 -3.472 -0.652 1.00 0.00 C ATOM 72 C SER A 6 3.723 -4.324 -1.817 1.00 0.00 C ATOM 73 O SER A 6 3.809 -5.556 -1.842 1.00 0.00 O ATOM 74 CB SER A 6 5.547 -4.097 0.038 1.00 0.00 C ATOM 75 OG SER A 6 6.610 -4.272 -0.894 1.00 0.00 O ATOM 0 H SER A 6 3.295 -3.870 1.171 1.00 0.00 H new ATOM 0 HA SER A 6 4.668 -2.537 -1.087 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.876 -3.457 0.856 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.277 -5.059 0.474 1.00 0.00 H new ATOM 0 HG SER A 6 7.382 -4.668 -0.439 1.00 0.00 H new ATOM 81 N GLY A 7 3.106 -3.610 -2.768 1.00 0.00 N ATOM 82 CA GLY A 7 2.397 -4.211 -3.921 1.00 0.00 C ATOM 83 C GLY A 7 1.310 -3.234 -4.425 1.00 0.00 C ATOM 84 O GLY A 7 1.279 -2.924 -5.619 1.00 0.00 O ATOM 0 H GLY A 7 3.081 -2.590 -2.765 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.103 -4.430 -4.722 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.943 -5.158 -3.629 1.00 0.00 H new ATOM 88 N LYS A 8 0.413 -2.769 -3.523 1.00 0.00 N ATOM 89 CA LYS A 8 -0.647 -1.784 -3.850 1.00 0.00 C ATOM 90 C LYS A 8 0.000 -0.364 -3.962 1.00 0.00 C ATOM 91 O LYS A 8 0.100 0.179 -5.065 1.00 0.00 O ATOM 92 CB LYS A 8 -1.782 -1.885 -2.784 1.00 0.00 C ATOM 93 CG LYS A 8 -3.082 -1.160 -3.203 1.00 0.00 C ATOM 94 CD LYS A 8 -4.187 -1.240 -2.138 1.00 0.00 C ATOM 95 CE LYS A 8 -5.505 -0.576 -2.569 1.00 0.00 C ATOM 96 NZ LYS A 8 -6.513 -0.678 -1.497 1.00 0.00 N ATOM 0 H LYS A 8 0.404 -3.066 -2.547 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.111 -1.991 -4.814 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.004 -2.936 -2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.426 -1.464 -1.844 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.857 -0.113 -3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.450 -1.594 -4.133 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.377 -2.287 -1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.833 -0.766 -1.223 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.328 0.472 -2.811 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.880 -1.053 -3.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.373 -1.127 -1.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.134 -1.252 -0.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.744 0.273 -1.146 1.00 0.00 H new ATOM 109 N LEU A 9 0.453 0.203 -2.824 1.00 0.00 N ATOM 110 CA LEU A 9 1.091 1.533 -2.741 1.00 0.00 C ATOM 111 C LEU A 9 1.762 1.554 -1.341 1.00 0.00 C ATOM 112 O LEU A 9 1.061 1.477 -0.323 1.00 0.00 O ATOM 113 CB LEU A 9 0.006 2.631 -2.902 1.00 0.00 C ATOM 114 CG LEU A 9 0.455 4.116 -2.809 1.00 0.00 C ATOM 115 CD1 LEU A 9 1.454 4.514 -3.914 1.00 0.00 C ATOM 116 CD2 LEU A 9 -0.771 5.048 -2.851 1.00 0.00 C ATOM 0 H LEU A 9 0.384 -0.261 -1.918 1.00 0.00 H new ATOM 0 HA LEU A 9 1.827 1.722 -3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.475 2.487 -3.870 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.755 2.463 -2.140 1.00 0.00 H new ATOM 0 HG LEU A 9 0.973 4.226 -1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.729 5.562 -3.795 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.347 3.893 -3.838 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.993 4.369 -4.891 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.442 6.085 -2.785 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.311 4.897 -3.786 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.429 4.822 -2.012 1.00 0.00 H new ATOM 128 N ILE A 10 3.106 1.669 -1.278 1.00 0.00 N ATOM 129 CA ILE A 10 3.872 1.691 0.013 1.00 0.00 C ATOM 130 C ILE A 10 3.342 2.763 1.022 1.00 0.00 C ATOM 131 O ILE A 10 3.099 3.914 0.639 1.00 0.00 O ATOM 132 CB ILE A 10 5.424 1.797 -0.196 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.902 3.066 -0.967 1.00 0.00 C ATOM 134 CG2 ILE A 10 6.012 0.503 -0.816 1.00 0.00 C ATOM 135 CD1 ILE A 10 7.351 3.483 -0.677 1.00 0.00 C ATOM 0 H ILE A 10 3.697 1.749 -2.105 1.00 0.00 H new ATOM 0 HA ILE A 10 3.688 0.719 0.471 1.00 0.00 H new ATOM 0 HB ILE A 10 5.825 1.914 0.811 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.797 2.886 -2.037 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.242 3.897 -0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.088 0.618 -0.944 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.813 -0.340 -0.155 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.548 0.321 -1.786 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.596 4.373 -1.256 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.462 3.699 0.386 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.025 2.673 -0.955 1.00 0.00 H new ATOM 147 N CYS A 11 3.138 2.351 2.289 1.00 0.00 N ATOM 148 CA CYS A 11 2.610 3.253 3.342 1.00 0.00 C ATOM 149 C CYS A 11 3.683 3.508 4.432 1.00 0.00 C ATOM 150 O CYS A 11 3.765 2.788 5.432 1.00 0.00 O ATOM 151 CB CYS A 11 1.238 2.783 3.868 1.00 0.00 C ATOM 152 SG CYS A 11 1.300 1.249 4.805 1.00 0.00 S ATOM 0 H CYS A 11 3.329 1.402 2.611 1.00 0.00 H new ATOM 0 HA CYS A 11 2.403 4.230 2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.815 3.565 4.498 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.561 2.654 3.023 1.00 0.00 H new ATOM 157 N THR A 12 4.505 4.555 4.223 1.00 0.00 N ATOM 158 CA THR A 12 5.596 4.942 5.156 1.00 0.00 C ATOM 159 C THR A 12 5.022 5.788 6.330 1.00 0.00 C ATOM 160 O THR A 12 4.725 6.977 6.170 1.00 0.00 O ATOM 161 CB THR A 12 6.755 5.682 4.423 1.00 0.00 C ATOM 162 OG1 THR A 12 6.275 6.862 3.784 1.00 0.00 O ATOM 163 CG2 THR A 12 7.512 4.838 3.383 1.00 0.00 C ATOM 0 H THR A 12 4.436 5.160 3.405 1.00 0.00 H new ATOM 0 HA THR A 12 6.027 4.030 5.569 1.00 0.00 H new ATOM 0 HB THR A 12 7.467 5.918 5.214 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.640 7.318 4.374 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.298 5.440 2.928 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.956 3.971 3.872 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.819 4.504 2.611 1.00 0.00 H new ATOM 171 N THR A 13 4.863 5.150 7.501 1.00 0.00 N ATOM 172 CA THR A 13 4.315 5.793 8.721 1.00 0.00 C ATOM 173 C THR A 13 5.139 5.263 9.927 1.00 0.00 C ATOM 174 O THR A 13 4.937 4.139 10.401 1.00 0.00 O ATOM 175 CB THR A 13 2.787 5.528 8.886 1.00 0.00 C ATOM 176 OG1 THR A 13 2.463 4.156 8.677 1.00 0.00 O ATOM 177 CG2 THR A 13 1.889 6.370 7.964 1.00 0.00 C ATOM 0 H THR A 13 5.110 4.170 7.635 1.00 0.00 H new ATOM 0 HA THR A 13 4.407 6.877 8.652 1.00 0.00 H new ATOM 0 HB THR A 13 2.583 5.824 9.915 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.109 3.591 9.151 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.844 6.120 8.147 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.050 7.429 8.167 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.136 6.159 6.924 1.00 0.00 H new ATOM 185 N ALA A 14 6.073 6.096 10.419 1.00 0.00 N ATOM 186 CA ALA A 14 6.949 5.748 11.564 1.00 0.00 C ATOM 187 C ALA A 14 6.275 6.126 12.905 1.00 0.00 C ATOM 188 O ALA A 14 6.451 7.194 13.494 1.00 0.00 O ATOM 189 CB ALA A 14 8.315 6.432 11.359 1.00 0.00 C ATOM 190 OXT ALA A 14 5.442 5.133 13.356 1.00 0.00 O ATOM 0 H ALA A 14 6.246 7.027 10.040 1.00 0.00 H new ATOM 0 HA ALA A 14 7.112 4.671 11.609 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.973 6.187 12.193 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.762 6.081 10.429 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.177 7.512 11.311 1.00 0.00 H new TER 197 ALA A 14