USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 6 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : 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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 11:sc= 0.711 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.277 3.111 5.386 1.00 0.00 C HETATM 2 O ACE A 1 -7.091 2.967 5.681 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.307 3.272 6.450 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.811 4.231 6.327 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.037 2.466 6.375 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.828 3.237 7.428 1.00 0.00 H new ATOM 7 N ILE A 2 -8.743 3.136 4.146 1.00 0.00 N ATOM 8 CA ILE A 2 -7.851 2.991 3.008 1.00 0.00 C ATOM 9 C ILE A 2 -8.137 4.104 1.996 1.00 0.00 C ATOM 10 O ILE A 2 -9.118 4.039 1.258 1.00 0.00 O ATOM 11 CB ILE A 2 -7.958 1.583 2.420 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.364 1.320 1.879 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.530 0.527 3.442 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.366 1.284 0.349 1.00 0.00 C ATOM 0 H ILE A 2 -9.727 3.255 3.904 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.813 3.103 3.321 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.270 1.512 1.577 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.736 0.373 2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.043 2.097 2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.616 -0.465 2.998 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.496 0.704 3.737 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.173 0.588 4.320 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.378 1.095 -0.009 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.017 2.241 -0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.705 0.490 0.003 1.00 0.00 H new ATOM 25 N TRP A 3 -7.261 5.098 1.996 1.00 0.00 N ATOM 26 CA TRP A 3 -7.406 6.222 1.087 1.00 0.00 C ATOM 27 C TRP A 3 -6.205 6.223 0.140 1.00 0.00 C ATOM 28 O TRP A 3 -5.061 6.311 0.583 1.00 0.00 O ATOM 29 CB TRP A 3 -7.560 7.534 1.859 1.00 0.00 C ATOM 30 CG TRP A 3 -8.943 8.176 1.726 1.00 0.00 C ATOM 31 CD1 TRP A 3 -9.794 8.095 0.694 1.00 0.00 C ATOM 32 CD2 TRP A 3 -9.603 9.005 2.705 1.00 0.00 C ATOM 33 NE1 TRP A 3 -10.950 8.809 0.935 1.00 0.00 N ATOM 34 CE2 TRP A 3 -10.831 9.380 2.197 1.00 0.00 C ATOM 35 CE3 TRP A 3 -9.178 9.425 3.977 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -11.733 10.191 2.894 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -10.092 10.236 4.661 1.00 0.00 C ATOM 38 CH2 TRP A 3 -11.331 10.622 4.164 1.00 0.00 C ATOM 0 H TRP A 3 -6.449 5.148 2.611 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.316 6.124 0.494 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.357 7.349 2.914 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.808 8.240 1.508 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.600 7.541 -0.212 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.746 8.901 0.303 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.222 9.144 4.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -12.688 10.470 2.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.814 10.586 5.644 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.981 11.251 4.754 1.00 0.00 H new ATOM 48 N GLY A 4 -6.506 6.124 -1.147 1.00 0.00 N ATOM 49 CA GLY A 4 -5.465 6.113 -2.160 1.00 0.00 C ATOM 50 C GLY A 4 -4.883 4.709 -2.333 1.00 0.00 C ATOM 51 O GLY A 4 -5.330 3.948 -3.190 1.00 0.00 O ATOM 0 H GLY A 4 -7.456 6.051 -1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.873 6.461 -3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.673 6.807 -1.880 1.00 0.00 H new ATOM 55 N CYS A 5 -3.893 4.407 -1.505 1.00 0.00 N ATOM 56 CA CYS A 5 -3.246 3.108 -1.556 1.00 0.00 C ATOM 57 C CYS A 5 -2.497 2.893 -0.239 1.00 0.00 C ATOM 58 O CYS A 5 -2.145 3.832 0.476 1.00 0.00 O ATOM 59 CB CYS A 5 -2.319 2.983 -2.766 1.00 0.00 C ATOM 60 SG CYS A 5 -1.391 1.410 -2.865 1.00 0.00 S ATOM 0 H CYS A 5 -3.524 5.040 -0.795 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.999 2.329 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.912 3.096 -3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.607 3.808 -2.747 1.00 0.00 H new HETATM 64 N B3S A 6 -2.253 1.615 0.072 1.00 0.00 N HETATM 65 OD B3S A 6 -2.490 -0.188 2.909 1.00 0.00 O HETATM 66 CG B3S A 6 -1.750 -0.208 1.687 1.00 0.00 C HETATM 67 CB B3S A 6 -1.372 1.210 1.195 1.00 0.00 C HETATM 68 CA B3S A 6 0.112 1.269 0.749 1.00 0.00 C HETATM 69 C B3S A 6 0.465 2.377 -0.248 1.00 0.00 C HETATM 70 O B3S A 6 0.874 2.055 -1.362 1.00 0.00 O HETATM 0 HG3 B3S A 6 -2.338 -0.710 0.919 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -0.842 -0.794 1.827 1.00 0.00 H new HETATM 0 HD B3S A 6 -2.706 -1.106 3.176 1.00 0.00 H new HETATM 0 HB B3S A 6 -1.508 1.902 2.026 1.00 0.00 H new HETATM 0 HA2 B3S A 6 0.734 1.393 1.636 1.00 0.00 H new HETATM 0 HA1 B3S A 6 0.377 0.309 0.305 1.00 0.00 H new HETATM 0 H B3S A 6 -2.979 0.981 -0.261 1.00 0.00 H new ATOM 77 N GLY A 7 0.317 3.627 0.165 1.00 0.00 N ATOM 78 CA GLY A 7 0.643 4.746 -0.704 1.00 0.00 C ATOM 79 C GLY A 7 2.143 4.785 -1.009 1.00 0.00 C ATOM 80 O GLY A 7 2.690 3.837 -1.571 1.00 0.00 O ATOM 0 H GLY A 7 -0.024 3.890 1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.081 4.664 -1.634 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.340 5.680 -0.230 1.00 0.00 H new ATOM 84 N LYS A 8 2.763 5.891 -0.626 1.00 0.00 N ATOM 85 CA LYS A 8 4.187 6.066 -0.851 1.00 0.00 C ATOM 86 C LYS A 8 4.966 5.168 0.113 1.00 0.00 C ATOM 87 O LYS A 8 5.781 5.653 0.897 1.00 0.00 O ATOM 88 CB LYS A 8 4.567 7.545 -0.755 1.00 0.00 C ATOM 89 CG LYS A 8 5.678 7.892 -1.748 1.00 0.00 C ATOM 90 CD LYS A 8 5.235 9.002 -2.703 1.00 0.00 C ATOM 91 CE LYS A 8 4.609 8.416 -3.970 1.00 0.00 C ATOM 92 NZ LYS A 8 3.888 9.465 -4.725 1.00 0.00 N ATOM 0 H LYS A 8 2.305 6.675 -0.161 1.00 0.00 H new ATOM 0 HA LYS A 8 4.453 5.757 -1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.691 8.163 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.896 7.775 0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.569 8.208 -1.206 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.951 7.004 -2.319 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.515 9.651 -2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.092 9.621 -2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.385 7.977 -4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.921 7.613 -3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.469 9.050 -5.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.135 9.865 -4.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.553 10.218 -4.994 1.00 0.00 H new ATOM 101 N LEU A 9 4.689 3.875 0.021 1.00 0.00 N ATOM 102 CA LEU A 9 5.353 2.906 0.875 1.00 0.00 C ATOM 103 C LEU A 9 5.436 1.563 0.145 1.00 0.00 C ATOM 104 O LEU A 9 6.523 1.122 -0.227 1.00 0.00 O ATOM 105 CB LEU A 9 4.657 2.823 2.235 1.00 0.00 C ATOM 106 CG LEU A 9 5.160 1.731 3.181 1.00 0.00 C ATOM 107 CD1 LEU A 9 5.847 2.339 4.405 1.00 0.00 C ATOM 108 CD2 LEU A 9 4.028 0.780 3.572 1.00 0.00 C ATOM 0 H LEU A 9 4.014 3.477 -0.632 1.00 0.00 H new ATOM 0 HA LEU A 9 6.375 3.221 1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.763 3.786 2.735 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.591 2.667 2.067 1.00 0.00 H new ATOM 0 HG LEU A 9 5.908 1.140 2.653 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.195 1.541 5.061 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.697 2.941 4.084 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.139 2.969 4.944 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.413 0.014 4.245 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.239 1.340 4.074 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.624 0.307 2.677 1.00 0.00 H new ATOM 119 N ILE A 10 4.276 0.952 -0.038 1.00 0.00 N ATOM 120 CA ILE A 10 4.203 -0.331 -0.717 1.00 0.00 C ATOM 121 C ILE A 10 2.846 -0.461 -1.411 1.00 0.00 C ATOM 122 O ILE A 10 1.897 -0.986 -0.833 1.00 0.00 O ATOM 123 CB ILE A 10 4.507 -1.470 0.257 1.00 0.00 C ATOM 124 CG1 ILE A 10 6.015 -1.673 0.412 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.795 -2.757 -0.165 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.672 -1.955 -0.941 1.00 0.00 C ATOM 0 H ILE A 10 3.377 1.322 0.272 1.00 0.00 H new ATOM 0 HA ILE A 10 4.965 -0.394 -1.494 1.00 0.00 H new ATOM 0 HB ILE A 10 4.118 -1.193 1.237 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.461 -0.785 0.859 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.206 -2.502 1.093 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.028 -3.551 0.544 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.718 -2.589 -0.181 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.131 -3.049 -1.160 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.744 -2.095 -0.803 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.241 -2.858 -1.374 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.500 -1.113 -1.612 1.00 0.00 H new ATOM 137 N CYS A 11 2.798 0.029 -2.642 1.00 0.00 N ATOM 138 CA CYS A 11 1.574 -0.026 -3.422 1.00 0.00 C ATOM 139 C CYS A 11 1.615 -1.282 -4.295 1.00 0.00 C ATOM 140 O CYS A 11 0.981 -1.331 -5.348 1.00 0.00 O ATOM 141 CB CYS A 11 1.376 1.242 -4.254 1.00 0.00 C ATOM 142 SG CYS A 11 -0.369 1.658 -4.618 1.00 0.00 S ATOM 0 H CYS A 11 3.588 0.466 -3.118 1.00 0.00 H new ATOM 0 HA CYS A 11 0.716 -0.079 -2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.832 2.080 -3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.912 1.128 -5.196 1.00 0.00 H new ATOM 146 N THR A 12 2.369 -2.266 -3.826 1.00 0.00 N ATOM 147 CA THR A 12 2.500 -3.518 -4.551 1.00 0.00 C ATOM 148 C THR A 12 3.103 -4.596 -3.647 1.00 0.00 C ATOM 149 O THR A 12 3.898 -4.293 -2.758 1.00 0.00 O ATOM 150 CB THR A 12 3.327 -3.250 -5.810 1.00 0.00 C ATOM 151 OG1 THR A 12 2.829 -4.190 -6.758 1.00 0.00 O ATOM 152 CG2 THR A 12 4.797 -3.637 -5.639 1.00 0.00 C ATOM 0 H THR A 12 2.895 -2.221 -2.953 1.00 0.00 H new ATOM 0 HA THR A 12 1.527 -3.901 -4.858 1.00 0.00 H new ATOM 0 HB THR A 12 3.258 -2.194 -6.071 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.309 -4.085 -7.606 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.338 -3.426 -6.561 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.232 -3.060 -4.823 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.869 -4.700 -5.411 1.00 0.00 H new ATOM 160 N THR A 13 2.702 -5.832 -3.906 1.00 0.00 N ATOM 161 CA THR A 13 3.192 -6.957 -3.127 1.00 0.00 C ATOM 162 C THR A 13 2.882 -8.275 -3.839 1.00 0.00 C ATOM 163 O THR A 13 1.724 -8.683 -3.919 1.00 0.00 O ATOM 164 CB THR A 13 2.582 -6.864 -1.727 1.00 0.00 C ATOM 165 OG1 THR A 13 3.401 -5.912 -1.053 1.00 0.00 O ATOM 166 CG2 THR A 13 2.767 -8.152 -0.922 1.00 0.00 C ATOM 0 H THR A 13 2.043 -6.079 -4.644 1.00 0.00 H new ATOM 0 HA THR A 13 4.277 -6.926 -3.027 1.00 0.00 H new ATOM 0 HB THR A 13 1.519 -6.636 -1.809 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.993 -5.474 -1.699 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.316 -8.033 0.063 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.286 -8.979 -1.444 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.831 -8.362 -0.811 1.00 0.00 H new ATOM 174 N ALA A 14 3.935 -8.902 -4.340 1.00 0.00 N ATOM 175 CA ALA A 14 3.790 -10.166 -5.044 1.00 0.00 C ATOM 176 C ALA A 14 2.919 -11.110 -4.212 1.00 0.00 C ATOM 177 O ALA A 14 3.209 -11.360 -3.043 1.00 0.00 O ATOM 178 CB ALA A 14 5.173 -10.752 -5.333 1.00 0.00 C ATOM 0 H ALA A 14 4.893 -8.559 -4.273 1.00 0.00 H new ATOM 0 HA ALA A 14 3.293 -10.017 -6.003 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.064 -11.699 -5.861 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.741 -10.056 -5.950 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.701 -10.918 -4.394 1.00 0.00 H new TER 184 ALA A 14