USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 hydrogens (2 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 54:sc= 0.0255 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.343 -1.569 0.704 1.00 0.00 N ATOM 2 CA GLY A 1 3.831 -1.236 -0.638 1.00 0.00 C ATOM 3 C GLY A 1 4.543 -2.010 -1.723 1.00 0.00 C ATOM 4 O GLY A 1 5.703 -1.728 -2.037 1.00 0.00 O ATOM 0 H1 GLY A 1 3.828 -1.017 1.419 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.206 -2.584 0.886 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.357 -1.342 0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.763 -1.449 -0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.950 -0.167 -0.817 1.00 0.00 H new ATOM 10 N PHE A 2 3.863 -2.990 -2.290 1.00 0.00 N ATOM 11 CA PHE A 2 4.430 -3.801 -3.352 1.00 0.00 C ATOM 12 C PHE A 2 3.882 -3.367 -4.700 1.00 0.00 C ATOM 13 O PHE A 2 2.736 -2.927 -4.801 1.00 0.00 O ATOM 14 CB PHE A 2 4.120 -5.282 -3.131 1.00 0.00 C ATOM 15 CG PHE A 2 4.772 -5.870 -1.914 1.00 0.00 C ATOM 16 CD1 PHE A 2 4.081 -5.970 -0.719 1.00 0.00 C ATOM 17 CD2 PHE A 2 6.077 -6.325 -1.969 1.00 0.00 C ATOM 18 CE1 PHE A 2 4.681 -6.513 0.399 1.00 0.00 C ATOM 19 CE2 PHE A 2 6.682 -6.868 -0.857 1.00 0.00 C ATOM 20 CZ PHE A 2 5.983 -6.964 0.331 1.00 0.00 C ATOM 0 H PHE A 2 2.910 -3.245 -2.030 1.00 0.00 H new ATOM 0 HA PHE A 2 5.511 -3.661 -3.339 1.00 0.00 H new ATOM 0 HB2 PHE A 2 3.040 -5.408 -3.048 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.440 -5.844 -4.009 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.061 -5.619 -0.661 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.628 -6.254 -2.895 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.132 -6.585 1.326 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.702 -7.218 -0.914 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.455 -7.391 1.204 1.00 0.00 H new ATOM 30 N ARG A 3 4.696 -3.487 -5.723 1.00 0.00 N ATOM 31 CA ARG A 3 4.287 -3.146 -7.070 1.00 0.00 C ATOM 32 C ARG A 3 4.311 -4.375 -7.946 1.00 0.00 C ATOM 33 O ARG A 3 5.376 -4.896 -8.286 1.00 0.00 O ATOM 34 CB ARG A 3 5.162 -2.043 -7.644 1.00 0.00 C ATOM 35 CG ARG A 3 4.838 -0.678 -7.076 1.00 0.00 C ATOM 36 CD ARG A 3 5.796 0.377 -7.582 1.00 0.00 C ATOM 37 NE ARG A 3 7.155 0.174 -7.076 1.00 0.00 N ATOM 38 CZ ARG A 3 8.195 0.951 -7.382 1.00 0.00 C ATOM 39 NH1 ARG A 3 8.045 1.969 -8.219 1.00 0.00 N ATOM 40 NH2 ARG A 3 9.387 0.707 -6.850 1.00 0.00 N ATOM 0 H ARG A 3 5.657 -3.822 -5.648 1.00 0.00 H new ATOM 0 HA ARG A 3 3.266 -2.767 -7.037 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.208 -2.275 -7.444 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.042 -2.018 -8.727 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.818 -0.404 -7.346 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.880 -0.717 -5.988 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.809 0.362 -8.672 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.441 1.363 -7.281 1.00 0.00 H new ATOM 0 HE ARG A 3 7.317 -0.613 -6.448 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.132 2.160 -8.631 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.843 2.561 -8.450 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.508 -0.075 -6.207 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.182 1.302 -7.085 1.00 0.00 H new ATOM 54 N SER A 4 3.141 -4.826 -8.316 1.00 0.00 N ATOM 55 CA SER A 4 2.992 -6.036 -9.059 1.00 0.00 C ATOM 56 C SER A 4 3.018 -5.782 -10.546 1.00 0.00 C ATOM 57 O SER A 4 1.979 -5.635 -11.196 1.00 0.00 O ATOM 58 CB SER A 4 1.715 -6.756 -8.652 1.00 0.00 C ATOM 59 OG SER A 4 0.636 -5.841 -8.525 1.00 0.00 O ATOM 0 H SER A 4 2.261 -4.355 -8.105 1.00 0.00 H new ATOM 0 HA SER A 4 3.841 -6.678 -8.825 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.468 -7.515 -9.395 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.871 -7.274 -7.706 1.00 0.00 H new ATOM 0 HG SER A 4 0.551 -5.319 -9.350 1.00 0.00 H new ATOM 65 N ALA A 5 4.202 -5.688 -11.063 1.00 0.00 N ATOM 66 CA ALA A 5 4.409 -5.535 -12.478 1.00 0.00 C ATOM 67 C ALA A 5 5.244 -6.678 -13.003 1.00 0.00 C ATOM 68 O ALA A 5 6.455 -6.546 -13.189 1.00 0.00 O ATOM 69 CB ALA A 5 5.077 -4.207 -12.798 1.00 0.00 C ATOM 0 H ALA A 5 5.062 -5.715 -10.516 1.00 0.00 H new ATOM 0 HA ALA A 5 3.435 -5.546 -12.967 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.220 -4.122 -13.875 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.446 -3.389 -12.450 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.045 -4.157 -12.299 1.00 0.00 H new ATOM 75 N CYS A 6 4.617 -7.814 -13.196 1.00 0.00 N ATOM 76 CA CYS A 6 5.315 -8.949 -13.752 1.00 0.00 C ATOM 77 C CYS A 6 5.352 -8.854 -15.261 1.00 0.00 C ATOM 78 O CYS A 6 4.520 -8.173 -15.868 1.00 0.00 O ATOM 79 CB CYS A 6 4.709 -10.284 -13.286 1.00 0.00 C ATOM 80 SG CYS A 6 2.914 -10.421 -13.431 1.00 0.00 S ATOM 0 H CYS A 6 3.634 -7.977 -12.979 1.00 0.00 H new ATOM 0 HA CYS A 6 6.339 -8.926 -13.380 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.164 -11.090 -13.862 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.984 -10.443 -12.243 1.00 0.00 H new ATOM 85 N PRO A 7 6.320 -9.509 -15.897 1.00 0.00 N ATOM 86 CA PRO A 7 7.318 -10.336 -15.221 1.00 0.00 C ATOM 87 C PRO A 7 8.483 -9.516 -14.649 1.00 0.00 C ATOM 88 O PRO A 7 8.766 -8.417 -15.120 1.00 0.00 O ATOM 89 CB PRO A 7 7.821 -11.272 -16.342 1.00 0.00 C ATOM 90 CG PRO A 7 7.075 -10.867 -17.586 1.00 0.00 C ATOM 91 CD PRO A 7 6.534 -9.495 -17.329 1.00 0.00 C ATOM 0 HA PRO A 7 6.895 -10.856 -14.362 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.897 -11.170 -16.482 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.629 -12.316 -16.094 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.736 -10.867 -18.452 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.269 -11.568 -17.800 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.238 -8.718 -17.627 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.609 -9.314 -17.876 1.00 0.00 H new ATOM 99 N PRO A 8 9.159 -10.036 -13.603 1.00 0.00 N ATOM 100 CA PRO A 8 8.804 -11.274 -12.936 1.00 0.00 C ATOM 101 C PRO A 8 8.338 -11.048 -11.479 1.00 0.00 C ATOM 102 O PRO A 8 8.741 -11.785 -10.579 1.00 0.00 O ATOM 103 CB PRO A 8 10.172 -11.948 -12.914 1.00 0.00 C ATOM 104 CG PRO A 8 11.148 -10.804 -12.697 1.00 0.00 C ATOM 105 CD PRO A 8 10.404 -9.520 -13.058 1.00 0.00 C ATOM 0 HA PRO A 8 7.989 -11.815 -13.418 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.239 -12.686 -12.115 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.373 -12.471 -13.849 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.488 -10.776 -11.662 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.034 -10.927 -13.321 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.237 -8.887 -12.187 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.952 -8.922 -13.786 1.00 0.00 H new ATOM 113 N PHE A 9 7.465 -10.063 -11.252 1.00 0.00 N ATOM 114 CA PHE A 9 6.994 -9.776 -9.887 1.00 0.00 C ATOM 115 C PHE A 9 5.525 -9.344 -9.853 1.00 0.00 C ATOM 116 O PHE A 9 5.199 -8.230 -10.233 1.00 0.00 O ATOM 117 CB PHE A 9 7.847 -8.671 -9.227 1.00 0.00 C ATOM 118 CG PHE A 9 9.304 -9.011 -9.056 1.00 0.00 C ATOM 119 CD1 PHE A 9 9.696 -10.042 -8.220 1.00 0.00 C ATOM 120 CD2 PHE A 9 10.280 -8.288 -9.725 1.00 0.00 C ATOM 121 CE1 PHE A 9 11.031 -10.349 -8.055 1.00 0.00 C ATOM 122 CE2 PHE A 9 11.616 -8.591 -9.565 1.00 0.00 C ATOM 123 CZ PHE A 9 11.993 -9.623 -8.729 1.00 0.00 C ATOM 0 H PHE A 9 7.075 -9.460 -11.976 1.00 0.00 H new ATOM 0 HA PHE A 9 7.095 -10.709 -9.332 1.00 0.00 H new ATOM 0 HB2 PHE A 9 7.769 -7.765 -9.827 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.425 -8.443 -8.248 1.00 0.00 H new ATOM 0 HD1 PHE A 9 8.948 -10.613 -7.690 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.991 -7.478 -10.379 1.00 0.00 H new ATOM 0 HE1 PHE A 9 11.323 -11.156 -7.400 1.00 0.00 H new ATOM 0 HE2 PHE A 9 12.366 -8.022 -10.093 1.00 0.00 H new ATOM 0 HZ PHE A 9 13.039 -9.862 -8.602 1.00 0.00 H new ATOM 133 N CYS A 10 4.652 -10.238 -9.417 1.00 0.00 N ATOM 134 CA CYS A 10 3.241 -9.905 -9.213 1.00 0.00 C ATOM 135 C CYS A 10 2.564 -10.924 -8.308 1.00 0.00 C ATOM 136 O CYS A 10 2.099 -11.968 -8.763 1.00 0.00 O ATOM 137 CB CYS A 10 2.466 -9.728 -10.540 1.00 0.00 C ATOM 138 SG CYS A 10 2.400 -11.185 -11.632 1.00 0.00 S ATOM 0 H CYS A 10 4.891 -11.204 -9.195 1.00 0.00 H new ATOM 0 HA CYS A 10 3.219 -8.936 -8.715 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.444 -9.430 -10.303 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.918 -8.905 -11.094 1.00 0.00 H new HETATM 143 N NH2 A 11 2.522 -10.625 -7.023 1.00 0.00 N TER 146 NH2 A 11