USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 43:sc= 0.402 USER MOD Single : A 13 THR OG1 : rot 43:sc= 0.0581 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.999 7.021 3.048 1.00 0.00 C HETATM 2 O ACE A 1 -4.468 7.262 1.934 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.325 7.923 4.235 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.820 7.339 5.011 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.404 8.348 4.633 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.985 8.727 3.910 1.00 0.00 H new ATOM 7 N ILE A 2 -3.192 5.986 3.319 1.00 0.00 N ATOM 8 CA ILE A 2 -2.766 4.992 2.292 1.00 0.00 C ATOM 9 C ILE A 2 -3.444 3.650 2.707 1.00 0.00 C ATOM 10 O ILE A 2 -2.966 2.917 3.580 1.00 0.00 O ATOM 11 CB ILE A 2 -1.211 4.874 2.163 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.417 6.207 2.005 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.783 3.878 1.054 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.736 7.065 0.766 1.00 0.00 C ATOM 0 H ILE A 2 -2.811 5.804 4.248 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.079 5.300 1.294 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.932 4.489 3.144 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.593 6.814 2.893 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.646 5.969 1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.305 3.833 1.006 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.177 2.888 1.282 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.175 4.212 0.094 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.117 7.962 0.776 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.529 6.491 -0.137 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.788 7.350 0.782 1.00 0.00 H new ATOM 26 N TRP A 3 -4.561 3.355 2.038 1.00 0.00 N ATOM 27 CA TRP A 3 -5.381 2.145 2.280 1.00 0.00 C ATOM 28 C TRP A 3 -4.929 1.022 1.305 1.00 0.00 C ATOM 29 O TRP A 3 -5.168 1.100 0.094 1.00 0.00 O ATOM 30 CB TRP A 3 -6.891 2.494 2.151 1.00 0.00 C ATOM 31 CG TRP A 3 -7.479 3.305 3.323 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.150 4.638 3.668 1.00 0.00 C ATOM 33 CD2 TRP A 3 -8.406 2.902 4.271 1.00 0.00 C ATOM 34 NE1 TRP A 3 -7.850 5.075 4.805 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.623 3.985 5.163 1.00 0.00 C ATOM 36 CE3 TRP A 3 -9.090 1.671 4.460 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.524 3.844 6.246 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -9.974 1.559 5.533 1.00 0.00 C ATOM 39 CH2 TRP A 3 -10.188 2.628 6.413 1.00 0.00 C ATOM 0 H TRP A 3 -4.935 3.953 1.301 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.234 1.775 3.295 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.040 3.057 1.230 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.455 1.566 2.053 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.445 5.247 3.122 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.800 5.986 5.261 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.929 0.841 3.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.694 4.662 6.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.504 0.631 5.688 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.879 2.509 7.235 1.00 0.00 H new ATOM 50 N GLY A 4 -4.274 -0.015 1.858 1.00 0.00 N ATOM 51 CA GLY A 4 -3.749 -1.152 1.065 1.00 0.00 C ATOM 52 C GLY A 4 -2.249 -0.936 0.794 1.00 0.00 C ATOM 53 O GLY A 4 -1.900 -0.153 -0.093 1.00 0.00 O ATOM 0 H GLY A 4 -4.092 -0.093 2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.902 -2.087 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.292 -1.235 0.123 1.00 0.00 H new HETATM 57 N BCX A 5 -1.382 -1.635 1.552 1.00 0.00 N HETATM 58 CC BCX A 5 0.723 -2.697 0.701 1.00 0.00 C HETATM 59 CA BCX A 5 0.088 -1.494 1.415 1.00 0.00 C HETATM 60 C BCX A 5 2.152 -2.423 0.167 1.00 0.00 C HETATM 61 O BCX A 5 2.409 -1.424 -0.507 1.00 0.00 O HETATM 62 CB BCX A 5 0.711 -1.214 2.807 1.00 0.00 C HETATM 63 SG BCX A 5 -0.229 -0.015 3.778 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.084 -2.992 -0.131 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.758 -3.540 1.391 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.778 -2.149 3.363 1.00 0.00 H new HETATM 0 HB BCX A 5 1.729 -0.847 2.675 1.00 0.00 H new HETATM 0 HA BCX A 5 0.303 -0.641 0.772 1.00 0.00 H new HETATM 0 H2 BCX A 5 -1.820 -1.544 2.469 1.00 0.00 H new ATOM 70 N SER A 6 3.019 -3.420 0.349 1.00 0.00 N ATOM 71 CA SER A 6 4.163 -3.663 -0.579 1.00 0.00 C ATOM 72 C SER A 6 3.619 -4.411 -1.834 1.00 0.00 C ATOM 73 O SER A 6 3.588 -5.643 -1.895 1.00 0.00 O ATOM 74 CB SER A 6 5.284 -4.407 0.180 1.00 0.00 C ATOM 75 OG SER A 6 6.407 -4.626 -0.667 1.00 0.00 O ATOM 0 H SER A 6 2.965 -4.080 1.125 1.00 0.00 H new ATOM 0 HA SER A 6 4.614 -2.737 -0.936 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.587 -3.826 1.051 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.909 -5.362 0.548 1.00 0.00 H new ATOM 0 HG SER A 6 7.106 -5.097 -0.168 1.00 0.00 H new ATOM 81 N GLY A 7 3.189 -3.611 -2.820 1.00 0.00 N ATOM 82 CA GLY A 7 2.560 -4.115 -4.065 1.00 0.00 C ATOM 83 C GLY A 7 1.434 -3.159 -4.527 1.00 0.00 C ATOM 84 O GLY A 7 1.407 -2.768 -5.697 1.00 0.00 O ATOM 0 H GLY A 7 3.264 -2.594 -2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.312 -4.206 -4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.153 -5.112 -3.896 1.00 0.00 H new ATOM 88 N LYS A 8 0.500 -2.804 -3.614 1.00 0.00 N ATOM 89 CA LYS A 8 -0.611 -1.859 -3.887 1.00 0.00 C ATOM 90 C LYS A 8 -0.041 -0.404 -3.903 1.00 0.00 C ATOM 91 O LYS A 8 -0.011 0.202 -4.978 1.00 0.00 O ATOM 92 CB LYS A 8 -1.765 -2.084 -2.860 1.00 0.00 C ATOM 93 CG LYS A 8 -2.569 -3.389 -3.050 1.00 0.00 C ATOM 94 CD LYS A 8 -3.674 -3.555 -1.988 1.00 0.00 C ATOM 95 CE LYS A 8 -4.474 -4.857 -2.161 1.00 0.00 C ATOM 96 NZ LYS A 8 -5.515 -4.978 -1.124 1.00 0.00 N ATOM 0 H LYS A 8 0.495 -3.167 -2.661 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.052 -2.036 -4.868 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.342 -2.080 -1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.453 -1.240 -2.920 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.019 -3.395 -4.043 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.891 -4.241 -3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.223 -3.540 -0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.355 -2.705 -2.042 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.935 -4.876 -3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.800 -5.712 -2.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.041 -5.864 -1.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.070 -4.982 -0.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.169 -4.173 -1.193 1.00 0.00 H new ATOM 109 N LEU A 9 0.437 0.140 -2.757 1.00 0.00 N ATOM 110 CA LEU A 9 1.008 1.504 -2.662 1.00 0.00 C ATOM 111 C LEU A 9 1.706 1.557 -1.275 1.00 0.00 C ATOM 112 O LEU A 9 1.031 1.461 -0.243 1.00 0.00 O ATOM 113 CB LEU A 9 -0.123 2.553 -2.808 1.00 0.00 C ATOM 114 CG LEU A 9 0.258 4.058 -2.739 1.00 0.00 C ATOM 115 CD1 LEU A 9 1.296 4.479 -3.799 1.00 0.00 C ATOM 116 CD2 LEU A 9 -1.003 4.933 -2.878 1.00 0.00 C ATOM 0 H LEU A 9 0.437 -0.360 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 9 1.724 1.729 -3.452 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.618 2.378 -3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.859 2.360 -2.028 1.00 0.00 H new ATOM 0 HG LEU A 9 0.721 4.209 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.515 5.541 -3.692 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.212 3.904 -3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.896 4.289 -4.795 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.723 5.985 -2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.483 4.730 -3.835 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.696 4.703 -2.069 1.00 0.00 H new ATOM 128 N ILE A 10 3.043 1.731 -1.239 1.00 0.00 N ATOM 129 CA ILE A 10 3.831 1.769 0.035 1.00 0.00 C ATOM 130 C ILE A 10 3.328 2.831 1.075 1.00 0.00 C ATOM 131 O ILE A 10 3.050 3.987 0.742 1.00 0.00 O ATOM 132 CB ILE A 10 5.386 1.788 -0.211 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.962 2.800 -1.251 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.899 0.373 -0.579 1.00 0.00 C ATOM 135 CD1 ILE A 10 5.790 4.288 -0.923 1.00 0.00 C ATOM 0 H ILE A 10 3.613 1.849 -2.077 1.00 0.00 H new ATOM 0 HA ILE A 10 3.629 0.818 0.528 1.00 0.00 H new ATOM 0 HB ILE A 10 5.756 2.144 0.750 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.026 2.598 -1.371 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.490 2.606 -2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.976 0.408 -0.745 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.680 -0.317 0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.403 0.031 -1.487 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.230 4.889 -1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.729 4.521 -0.836 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.289 4.513 0.020 1.00 0.00 H new ATOM 147 N CYS A 11 3.184 2.384 2.337 1.00 0.00 N ATOM 148 CA CYS A 11 2.681 3.217 3.452 1.00 0.00 C ATOM 149 C CYS A 11 3.856 3.814 4.267 1.00 0.00 C ATOM 150 O CYS A 11 4.392 3.189 5.189 1.00 0.00 O ATOM 151 CB CYS A 11 1.730 2.345 4.297 1.00 0.00 C ATOM 152 SG CYS A 11 0.328 1.832 3.284 1.00 0.00 S ATOM 0 H CYS A 11 3.414 1.430 2.616 1.00 0.00 H new ATOM 0 HA CYS A 11 2.124 4.077 3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.260 1.470 4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.380 2.904 5.165 1.00 0.00 H new ATOM 157 N THR A 12 4.231 5.053 3.905 1.00 0.00 N ATOM 158 CA THR A 12 5.340 5.805 4.557 1.00 0.00 C ATOM 159 C THR A 12 4.932 6.272 5.990 1.00 0.00 C ATOM 160 O THR A 12 4.154 7.218 6.152 1.00 0.00 O ATOM 161 CB THR A 12 5.812 7.012 3.689 1.00 0.00 C ATOM 162 OG1 THR A 12 4.742 7.928 3.469 1.00 0.00 O ATOM 163 CG2 THR A 12 6.418 6.642 2.325 1.00 0.00 C ATOM 0 H THR A 12 3.778 5.570 3.151 1.00 0.00 H new ATOM 0 HA THR A 12 6.185 5.122 4.649 1.00 0.00 H new ATOM 0 HB THR A 12 6.611 7.463 4.277 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.243 8.055 4.303 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.714 7.550 1.800 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.292 6.008 2.475 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.678 6.105 1.732 1.00 0.00 H new ATOM 171 N THR A 13 5.461 5.582 7.014 1.00 0.00 N ATOM 172 CA THR A 13 5.168 5.871 8.441 1.00 0.00 C ATOM 173 C THR A 13 6.494 5.674 9.228 1.00 0.00 C ATOM 174 O THR A 13 6.921 4.544 9.493 1.00 0.00 O ATOM 175 CB THR A 13 4.017 4.975 8.993 1.00 0.00 C ATOM 176 OG1 THR A 13 4.193 3.606 8.634 1.00 0.00 O ATOM 177 CG2 THR A 13 2.606 5.399 8.548 1.00 0.00 C ATOM 0 H THR A 13 6.107 4.804 6.882 1.00 0.00 H new ATOM 0 HA THR A 13 4.811 6.895 8.556 1.00 0.00 H new ATOM 0 HB THR A 13 4.084 5.108 10.073 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.131 3.353 8.761 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.869 4.721 8.979 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.407 6.415 8.889 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.541 5.362 7.461 1.00 0.00 H new ATOM 185 N ALA A 14 7.138 6.796 9.598 1.00 0.00 N ATOM 186 CA ALA A 14 8.417 6.787 10.352 1.00 0.00 C ATOM 187 C ALA A 14 8.207 6.661 11.880 1.00 0.00 C ATOM 188 O ALA A 14 8.686 5.745 12.545 1.00 0.00 O ATOM 189 CB ALA A 14 9.219 8.049 9.984 1.00 0.00 C ATOM 190 OXT ALA A 14 7.438 7.671 12.406 1.00 0.00 O ATOM 0 H ALA A 14 6.793 7.733 9.387 1.00 0.00 H new ATOM 0 HA ALA A 14 8.984 5.901 10.066 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.161 8.054 10.532 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.422 8.052 8.913 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.642 8.936 10.246 1.00 0.00 H new TER 197 ALA A 14