USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 TRP N :NH3+ 165:sc= 0.953 (180deg=-0.786!) USER MOD Single : A 6 LYS NZ :NH3+ 155:sc=-0.00366 (180deg=-0.609) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -4.556 4.202 0.028 1.00 0.00 N ATOM 2 CA TRP A 1 -4.661 2.975 0.866 1.00 0.00 C ATOM 3 C TRP A 1 -3.618 3.029 1.976 1.00 0.00 C ATOM 4 O TRP A 1 -3.373 4.077 2.575 1.00 0.00 O ATOM 5 CB TRP A 1 -4.390 1.739 0.003 1.00 0.00 C ATOM 6 CG TRP A 1 -5.321 1.710 -1.153 1.00 0.00 C ATOM 7 CD1 TRP A 1 -6.357 0.860 -1.296 1.00 0.00 C ATOM 8 CD2 TRP A 1 -5.304 2.544 -2.331 1.00 0.00 C ATOM 9 NE1 TRP A 1 -6.993 1.131 -2.496 1.00 0.00 N ATOM 10 CE2 TRP A 1 -6.374 2.166 -3.172 1.00 0.00 C ATOM 11 CE3 TRP A 1 -4.468 3.586 -2.741 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -6.604 2.809 -4.389 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -4.689 4.232 -3.955 1.00 0.00 C ATOM 14 CH2 TRP A 1 -5.756 3.848 -4.784 1.00 0.00 C ATOM 0 H1 TRP A 1 -5.075 4.060 -0.862 1.00 0.00 H new ATOM 0 H2 TRP A 1 -4.963 5.009 0.542 1.00 0.00 H new ATOM 0 H3 TRP A 1 -3.556 4.394 -0.182 1.00 0.00 H new ATOM 0 HA TRP A 1 -5.662 2.919 1.293 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -3.359 1.752 -0.351 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -4.511 0.835 0.600 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -6.644 0.094 -0.591 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -7.814 0.631 -2.838 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -3.645 3.892 -2.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -7.428 2.507 -5.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -4.035 5.035 -4.261 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -5.921 4.354 -5.724 1.00 0.00 H new ATOM 27 N TRP A 2 -2.995 1.883 2.214 1.00 0.00 N ATOM 28 CA TRP A 2 -1.951 1.757 3.219 1.00 0.00 C ATOM 29 C TRP A 2 -1.026 0.626 2.819 1.00 0.00 C ATOM 30 O TRP A 2 0.192 0.736 2.938 1.00 0.00 O ATOM 31 CB TRP A 2 -2.547 1.485 4.589 1.00 0.00 C ATOM 32 CG TRP A 2 -3.266 0.197 4.540 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.570 0.038 4.266 1.00 0.00 C ATOM 34 CD2 TRP A 2 -2.721 -1.112 4.755 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.867 -1.313 4.312 1.00 0.00 N ATOM 36 CE2 TRP A 2 -3.747 -2.067 4.616 1.00 0.00 C ATOM 37 CE3 TRP A 2 -1.436 -1.545 5.060 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -3.501 -3.429 4.780 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -1.171 -2.915 5.228 1.00 0.00 C ATOM 40 CH2 TRP A 2 -2.206 -3.856 5.090 1.00 0.00 C ATOM 0 H TRP A 2 -3.199 1.016 1.716 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.394 2.692 3.278 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.761 1.452 5.344 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.227 2.288 4.872 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.270 0.831 4.047 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.794 -1.704 4.143 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.638 -0.826 5.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.301 -4.146 4.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.170 -3.245 5.464 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.001 -4.908 5.223 1.00 0.00 H new ATOM 51 N TRP A 3 -1.611 -0.453 2.313 1.00 0.00 N ATOM 52 CA TRP A 3 -0.812 -1.577 1.864 1.00 0.00 C ATOM 53 C TRP A 3 -0.154 -1.225 0.537 1.00 0.00 C ATOM 54 O TRP A 3 0.875 -1.789 0.171 1.00 0.00 O ATOM 55 CB TRP A 3 -1.664 -2.818 1.676 1.00 0.00 C ATOM 56 CG TRP A 3 -2.785 -2.472 0.798 1.00 0.00 C ATOM 57 CD1 TRP A 3 -3.879 -1.815 1.184 1.00 0.00 C ATOM 58 CD2 TRP A 3 -2.920 -2.733 -0.605 1.00 0.00 C ATOM 59 NE1 TRP A 3 -4.711 -1.672 0.094 1.00 0.00 N ATOM 60 CE2 TRP A 3 -4.157 -2.224 -1.044 1.00 0.00 C ATOM 61 CE3 TRP A 3 -2.090 -3.366 -1.524 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -4.563 -2.343 -2.372 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -2.481 -3.485 -2.856 1.00 0.00 C ATOM 64 CH2 TRP A 3 -3.717 -2.976 -3.287 1.00 0.00 C ATOM 0 H TRP A 3 -2.619 -0.570 2.206 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.059 -1.785 2.624 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.073 -3.623 1.239 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.031 -3.177 2.638 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.080 -1.455 2.182 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.622 -1.215 0.124 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.139 -3.767 -1.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.518 -1.952 -2.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.827 -3.973 -3.564 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.013 -3.073 -4.321 1.00 0.00 H new ATOM 75 N LEU A 4 -0.760 -0.281 -0.182 1.00 0.00 N ATOM 76 CA LEU A 4 -0.223 0.142 -1.471 1.00 0.00 C ATOM 77 C LEU A 4 1.078 0.901 -1.257 1.00 0.00 C ATOM 78 O LEU A 4 2.095 0.609 -1.875 1.00 0.00 O ATOM 79 CB LEU A 4 -1.237 1.057 -2.190 1.00 0.00 C ATOM 80 CG LEU A 4 -1.504 0.609 -3.642 1.00 0.00 C ATOM 81 CD1 LEU A 4 -1.537 -0.914 -3.759 1.00 0.00 C ATOM 82 CD2 LEU A 4 -2.864 1.152 -4.069 1.00 0.00 C ATOM 0 H LEU A 4 -1.613 0.200 0.103 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.036 -0.739 -2.085 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.175 1.062 -1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.862 2.081 -2.191 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.702 0.989 -4.275 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.727 -1.195 -4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.578 -1.324 -3.442 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.329 -1.311 -3.124 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.072 0.846 -5.094 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.637 0.758 -3.409 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.856 2.240 -4.010 1.00 0.00 H new ATOM 94 N ARG A 5 1.044 1.881 -0.373 1.00 0.00 N ATOM 95 CA ARG A 5 2.237 2.662 -0.108 1.00 0.00 C ATOM 96 C ARG A 5 3.282 1.820 0.618 1.00 0.00 C ATOM 97 O ARG A 5 4.482 2.042 0.453 1.00 0.00 O ATOM 98 CB ARG A 5 1.887 3.905 0.718 1.00 0.00 C ATOM 99 CG ARG A 5 1.002 3.529 1.919 1.00 0.00 C ATOM 100 CD ARG A 5 1.869 3.360 3.172 1.00 0.00 C ATOM 101 NE ARG A 5 2.196 4.664 3.737 1.00 0.00 N ATOM 102 CZ ARG A 5 2.673 4.779 4.972 1.00 0.00 C ATOM 103 NH1 ARG A 5 2.952 5.959 5.456 1.00 0.00 N ATOM 104 NH2 ARG A 5 2.863 3.714 5.700 1.00 0.00 N ATOM 0 H ARG A 5 0.220 2.151 0.164 1.00 0.00 H new ATOM 0 HA ARG A 5 2.657 2.982 -1.062 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.801 4.383 1.069 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.368 4.630 0.091 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.253 4.303 2.086 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.464 2.604 1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.340 2.758 3.911 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.784 2.825 2.920 1.00 0.00 H new ATOM 0 HE ARG A 5 2.056 5.503 3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.804 6.792 4.886 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.318 6.048 6.404 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.645 2.792 5.322 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.229 3.803 6.648 1.00 0.00 H new ATOM 118 N LYS A 6 2.833 0.846 1.408 1.00 0.00 N ATOM 119 CA LYS A 6 3.773 -0.013 2.120 1.00 0.00 C ATOM 120 C LYS A 6 4.447 -0.950 1.125 1.00 0.00 C ATOM 121 O LYS A 6 5.663 -1.143 1.165 1.00 0.00 O ATOM 122 CB LYS A 6 3.062 -0.797 3.241 1.00 0.00 C ATOM 123 CG LYS A 6 2.829 -2.261 2.840 1.00 0.00 C ATOM 124 CD LYS A 6 2.331 -3.044 4.058 1.00 0.00 C ATOM 125 CE LYS A 6 1.500 -4.244 3.598 1.00 0.00 C ATOM 126 NZ LYS A 6 2.175 -4.903 2.445 1.00 0.00 N ATOM 0 H LYS A 6 1.848 0.636 1.568 1.00 0.00 H new ATOM 0 HA LYS A 6 4.536 0.602 2.596 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.661 -0.758 4.151 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.107 -0.324 3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.099 -2.318 2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.754 -2.699 2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.178 -3.384 4.655 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.730 -2.397 4.697 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.381 -4.953 4.417 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.500 -3.919 3.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.886 -5.901 2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.904 -4.422 1.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.206 -4.846 2.568 1.00 0.00 H new ATOM 140 N ILE A 7 3.656 -1.503 0.212 1.00 0.00 N ATOM 141 CA ILE A 7 4.202 -2.381 -0.808 1.00 0.00 C ATOM 142 C ILE A 7 5.028 -1.522 -1.758 1.00 0.00 C ATOM 143 O ILE A 7 5.964 -1.988 -2.405 1.00 0.00 O ATOM 144 CB ILE A 7 3.059 -3.101 -1.563 1.00 0.00 C ATOM 145 CG1 ILE A 7 3.519 -4.481 -2.054 1.00 0.00 C ATOM 146 CG2 ILE A 7 2.623 -2.278 -2.763 1.00 0.00 C ATOM 147 CD1 ILE A 7 4.813 -4.353 -2.864 1.00 0.00 C ATOM 0 H ILE A 7 2.648 -1.360 0.159 1.00 0.00 H new ATOM 0 HA ILE A 7 4.829 -3.151 -0.360 1.00 0.00 H new ATOM 0 HB ILE A 7 2.225 -3.221 -0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.679 -5.143 -1.203 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.741 -4.934 -2.668 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.818 -2.795 -3.286 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.270 -1.303 -2.427 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.468 -2.144 -3.439 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.127 -5.339 -3.206 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.641 -3.708 -3.726 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.593 -3.920 -2.238 1.00 0.00 H new ATOM 159 N TRP A 8 4.665 -0.241 -1.808 1.00 0.00 N ATOM 160 CA TRP A 8 5.356 0.726 -2.649 1.00 0.00 C ATOM 161 C TRP A 8 6.085 1.740 -1.780 1.00 0.00 C ATOM 162 O TRP A 8 6.263 2.892 -2.175 1.00 0.00 O ATOM 163 CB TRP A 8 4.344 1.437 -3.555 1.00 0.00 C ATOM 164 CG TRP A 8 3.579 0.412 -4.322 1.00 0.00 C ATOM 165 CD1 TRP A 8 2.233 0.355 -4.387 1.00 0.00 C ATOM 166 CD2 TRP A 8 4.076 -0.704 -5.124 1.00 0.00 C ATOM 167 NE1 TRP A 8 1.868 -0.735 -5.140 1.00 0.00 N ATOM 168 CE2 TRP A 8 2.962 -1.417 -5.627 1.00 0.00 C ATOM 169 CE3 TRP A 8 5.363 -1.172 -5.455 1.00 0.00 C ATOM 170 CZ2 TRP A 8 3.117 -2.553 -6.421 1.00 0.00 C ATOM 171 CZ3 TRP A 8 5.520 -2.314 -6.258 1.00 0.00 C ATOM 172 CH2 TRP A 8 4.398 -3.003 -6.736 1.00 0.00 C ATOM 0 H TRP A 8 3.891 0.150 -1.271 1.00 0.00 H new ATOM 0 HA TRP A 8 6.086 0.207 -3.270 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.665 2.045 -2.957 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.859 2.112 -4.238 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.552 1.053 -3.922 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.901 -1.007 -5.318 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.234 -0.649 -5.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.250 -3.081 -6.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.511 -2.663 -6.508 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.526 -3.883 -7.349 1.00 0.00 H new HETATM 183 N NH2 A 9 6.522 1.371 -0.607 1.00 0.00 N TER 186 NH2 A 9