USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 hydrogens (0 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 ASP N :NH3+ -176:sc= 0.546 (180deg=0.389) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.579 K(o=-0.58,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.141 -5.596 6.141 1.00 0.00 N ATOM 2 CA ASP A 1 -1.262 -5.452 4.958 1.00 0.00 C ATOM 3 C ASP A 1 -0.925 -3.994 4.633 1.00 0.00 C ATOM 4 O ASP A 1 -0.307 -3.718 3.610 1.00 0.00 O ATOM 5 CB ASP A 1 -1.892 -6.134 3.736 1.00 0.00 C ATOM 6 CG ASP A 1 -2.227 -7.583 4.059 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.726 -8.022 5.118 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.043 -8.172 3.326 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.278 -6.605 6.351 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.701 -5.129 6.959 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.062 -5.155 5.945 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.322 -5.944 5.209 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -2.795 -5.602 3.439 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.204 -6.091 2.891 1.00 0.00 H new ATOM 15 N ARG A 2 -1.280 -3.015 5.477 1.00 0.00 N ATOM 16 CA ARG A 2 -1.210 -1.609 5.091 1.00 0.00 C ATOM 17 C ARG A 2 0.137 -1.013 5.489 1.00 0.00 C ATOM 18 O ARG A 2 0.212 0.103 5.993 1.00 0.00 O ATOM 19 CB ARG A 2 -2.403 -0.834 5.678 1.00 0.00 C ATOM 20 CG ARG A 2 -2.710 0.381 4.793 1.00 0.00 C ATOM 21 CD ARG A 2 -3.925 1.172 5.282 1.00 0.00 C ATOM 22 NE ARG A 2 -3.574 2.131 6.337 1.00 0.00 N ATOM 23 CZ ARG A 2 -4.412 3.062 6.812 1.00 0.00 C ATOM 24 NH1 ARG A 2 -5.686 3.075 6.413 1.00 0.00 N ATOM 25 NH2 ARG A 2 -3.979 3.981 7.675 1.00 0.00 N ATOM 0 H ARG A 2 -1.616 -3.175 6.426 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.281 -1.526 4.006 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.277 -1.483 5.739 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.175 -0.509 6.693 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.840 1.037 4.768 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.886 0.046 3.771 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.371 1.705 4.443 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.679 0.481 5.658 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.635 2.086 6.732 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.019 2.377 5.748 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.326 3.783 6.773 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.005 3.978 7.977 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.622 4.687 8.033 1.00 0.00 H new ATOM 39 N VAL A 3 1.196 -1.782 5.255 1.00 0.00 N ATOM 40 CA VAL A 3 2.581 -1.394 5.457 1.00 0.00 C ATOM 41 C VAL A 3 3.159 -0.943 4.124 1.00 0.00 C ATOM 42 O VAL A 3 4.059 -0.110 4.089 1.00 0.00 O ATOM 43 CB VAL A 3 3.331 -2.587 6.075 1.00 0.00 C ATOM 44 CG1 VAL A 3 4.855 -2.446 6.029 1.00 0.00 C ATOM 45 CG2 VAL A 3 2.898 -2.756 7.536 1.00 0.00 C ATOM 0 H VAL A 3 1.104 -2.735 4.904 1.00 0.00 H new ATOM 0 HA VAL A 3 2.678 -0.556 6.147 1.00 0.00 H new ATOM 0 HB VAL A 3 3.071 -3.459 5.475 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.315 -3.324 6.482 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.181 -2.359 4.993 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.155 -1.554 6.579 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.427 -3.601 7.977 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.134 -1.849 8.093 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.824 -2.939 7.578 1.00 0.00 H new ATOM 55 N TYR A 4 2.634 -1.474 3.019 1.00 0.00 N ATOM 56 CA TYR A 4 3.143 -1.160 1.704 1.00 0.00 C ATOM 57 C TYR A 4 2.003 -1.230 0.705 1.00 0.00 C ATOM 58 O TYR A 4 1.779 -2.260 0.076 1.00 0.00 O ATOM 59 CB TYR A 4 4.253 -2.154 1.372 1.00 0.00 C ATOM 60 CG TYR A 4 4.781 -2.035 -0.048 1.00 0.00 C ATOM 61 CD1 TYR A 4 5.274 -0.803 -0.519 1.00 0.00 C ATOM 62 CD2 TYR A 4 4.720 -3.140 -0.919 1.00 0.00 C ATOM 63 CE1 TYR A 4 5.693 -0.672 -1.856 1.00 0.00 C ATOM 64 CE2 TYR A 4 5.142 -3.020 -2.255 1.00 0.00 C ATOM 65 CZ TYR A 4 5.628 -1.779 -2.729 1.00 0.00 C ATOM 66 OH TYR A 4 6.008 -1.632 -4.029 1.00 0.00 O ATOM 0 H TYR A 4 1.851 -2.127 3.020 1.00 0.00 H new ATOM 0 HA TYR A 4 3.558 -0.153 1.666 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.078 -2.009 2.069 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.879 -3.166 1.527 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.331 0.044 0.148 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.346 -4.087 -0.558 1.00 0.00 H new ATOM 0 HE1 TYR A 4 6.065 0.277 -2.214 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.095 -3.872 -2.917 1.00 0.00 H new ATOM 0 HH TYR A 4 5.905 -2.486 -4.498 1.00 0.00 H new ATOM 76 N ILE A 5 1.281 -0.120 0.570 1.00 0.00 N ATOM 77 CA ILE A 5 0.228 0.033 -0.416 1.00 0.00 C ATOM 78 C ILE A 5 0.721 1.098 -1.370 1.00 0.00 C ATOM 79 O ILE A 5 1.227 2.131 -0.937 1.00 0.00 O ATOM 80 CB ILE A 5 -1.092 0.458 0.255 1.00 0.00 C ATOM 81 CG1 ILE A 5 -1.533 -0.570 1.302 1.00 0.00 C ATOM 82 CG2 ILE A 5 -2.262 0.675 -0.727 1.00 0.00 C ATOM 83 CD1 ILE A 5 -1.509 -2.002 0.759 1.00 0.00 C ATOM 0 H ILE A 5 1.417 0.706 1.153 1.00 0.00 H new ATOM 0 HA ILE A 5 0.019 -0.903 -0.934 1.00 0.00 H new ATOM 0 HB ILE A 5 -0.866 1.419 0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.879 -0.503 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.540 -0.330 1.642 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.152 0.972 -0.172 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.000 1.458 -1.438 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.462 -0.252 -1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.830 -2.692 1.539 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.184 -2.079 -0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.496 -2.255 0.445 1.00 0.00 H new ATOM 95 N HIS A 6 0.542 0.854 -2.662 1.00 0.00 N ATOM 96 CA HIS A 6 0.890 1.797 -3.698 1.00 0.00 C ATOM 97 C HIS A 6 -0.367 2.030 -4.539 1.00 0.00 C ATOM 98 O HIS A 6 -0.527 1.453 -5.609 1.00 0.00 O ATOM 99 CB HIS A 6 2.092 1.245 -4.478 1.00 0.00 C ATOM 100 CG HIS A 6 1.919 -0.179 -4.948 1.00 0.00 C ATOM 101 ND1 HIS A 6 1.124 -0.570 -5.996 1.00 0.00 N ATOM 102 CD2 HIS A 6 2.386 -1.312 -4.336 1.00 0.00 C ATOM 103 CE1 HIS A 6 1.070 -1.905 -5.993 1.00 0.00 C ATOM 104 NE2 HIS A 6 1.839 -2.409 -5.012 1.00 0.00 N ATOM 0 H HIS A 6 0.146 -0.017 -3.016 1.00 0.00 H new ATOM 0 HA HIS A 6 1.205 2.767 -3.315 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.274 1.882 -5.343 1.00 0.00 H new ATOM 0 HB3 HIS A 6 2.979 1.303 -3.847 1.00 0.00 H new ATOM 0 HD1 HIS A 6 0.657 0.049 -6.659 1.00 0.00 H new ATOM 0 HD2 HIS A 6 3.053 -1.352 -3.488 1.00 0.00 H new ATOM 0 HE1 HIS A 6 0.489 -2.498 -6.684 1.00 0.00 H new ATOM 112 N PRO A 7 -1.322 2.826 -4.048 1.00 0.00 N ATOM 113 CA PRO A 7 -2.580 3.021 -4.742 1.00 0.00 C ATOM 114 C PRO A 7 -2.337 3.936 -5.941 1.00 0.00 C ATOM 115 O PRO A 7 -2.482 5.154 -5.841 1.00 0.00 O ATOM 116 CB PRO A 7 -3.519 3.621 -3.696 1.00 0.00 C ATOM 117 CG PRO A 7 -2.568 4.395 -2.783 1.00 0.00 C ATOM 118 CD PRO A 7 -1.271 3.592 -2.817 1.00 0.00 C ATOM 0 HA PRO A 7 -3.019 2.108 -5.145 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.264 4.275 -4.150 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.062 2.849 -3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.414 5.413 -3.141 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.963 4.469 -1.770 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.402 4.249 -2.800 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.192 2.936 -1.950 1.00 0.00 H new ATOM 126 N PHE A 8 -1.943 3.342 -7.065 1.00 0.00 N ATOM 127 CA PHE A 8 -1.712 4.020 -8.321 1.00 0.00 C ATOM 128 C PHE A 8 -1.965 3.020 -9.442 1.00 0.00 C ATOM 129 O PHE A 8 -2.297 3.477 -10.556 1.00 0.00 O ATOM 130 CB PHE A 8 -0.283 4.574 -8.377 1.00 0.00 C ATOM 131 CG PHE A 8 -0.234 5.845 -9.192 1.00 0.00 C ATOM 132 CD1 PHE A 8 -0.170 5.785 -10.595 1.00 0.00 C ATOM 133 CD2 PHE A 8 -0.386 7.086 -8.548 1.00 0.00 C ATOM 134 CE1 PHE A 8 -0.262 6.964 -11.354 1.00 0.00 C ATOM 135 CE2 PHE A 8 -0.477 8.266 -9.306 1.00 0.00 C ATOM 136 CZ PHE A 8 -0.421 8.204 -10.710 1.00 0.00 C ATOM 137 OXT PHE A 8 -1.821 1.811 -9.151 1.00 0.00 O ATOM 0 H PHE A 8 -1.772 2.338 -7.119 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.386 4.870 -8.428 1.00 0.00 H new ATOM 0 HB2 PHE A 8 0.076 4.770 -7.367 1.00 0.00 H new ATOM 0 HB3 PHE A 8 0.384 3.830 -8.814 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.050 4.832 -11.090 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.433 7.132 -7.470 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.211 6.918 -12.432 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.590 9.219 -8.811 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.500 9.109 -11.294 1.00 0.00 H new TER 147 PHE A 8