USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 65 hydrogens (27 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 4 DCY H2 : A 4 DCY N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 4 DCY H : A 4 DCY N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 6 NAL H2 : A 6 NAL N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 6 NAL H : A 6 NAL N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 8 LE1 HNA : A 8 LE1 N : A 7 HIS C :(H bumps) USER MOD NoAdj-H: A 8 LE1 HN : A 8 LE1 N : A 7 HIS C :(H bumps) USER MOD Single : A 7 HIS : no HD1:sc= -0.759 K(o=-0.76,f=-1.4) USER MOD Single : A 8 LE1 OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.928 -1.892 7.133 1.00 0.00 C HETATM 2 O ACE A 1 1.039 -1.477 7.872 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.466 -3.295 7.320 1.00 0.00 C HETATM 0 H1 ACE A 1 2.305 -3.871 6.409 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.533 -3.250 7.537 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.947 -3.776 8.149 1.00 0.00 H new ATOM 7 N ARG A 2 2.454 -1.185 6.133 1.00 0.00 N ATOM 8 CA ARG A 2 2.027 0.218 5.819 1.00 0.00 C ATOM 9 C ARG A 2 0.985 0.369 4.648 1.00 0.00 C ATOM 10 O ARG A 2 0.206 1.323 4.661 1.00 0.00 O ATOM 11 CB ARG A 2 3.306 1.120 5.744 1.00 0.00 C ATOM 12 CG ARG A 2 3.816 1.610 4.359 1.00 0.00 C ATOM 13 CD ARG A 2 3.205 2.963 3.917 1.00 0.00 C ATOM 14 NE ARG A 2 2.661 2.901 2.533 1.00 0.00 N ATOM 15 CZ ARG A 2 2.166 3.939 1.856 1.00 0.00 C ATOM 16 NH1 ARG A 2 1.634 3.719 0.689 1.00 0.00 N ATOM 17 NH2 ARG A 2 2.186 5.171 2.301 1.00 0.00 N ATOM 0 H ARG A 2 3.180 -1.544 5.513 1.00 0.00 H new ATOM 0 HA ARG A 2 1.410 0.589 6.637 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.119 2.003 6.355 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.121 0.572 6.217 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.901 1.705 4.394 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.586 0.854 3.608 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.410 3.245 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.967 3.741 3.973 1.00 0.00 H new ATOM 0 HE ARG A 2 2.667 1.994 2.066 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.603 2.771 0.313 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.248 4.494 0.150 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.596 5.378 3.212 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.791 5.924 1.737 1.00 0.00 H new ATOM 31 N ALA A 3 0.993 -0.520 3.632 1.00 0.00 N ATOM 32 CA ALA A 3 0.058 -0.460 2.464 1.00 0.00 C ATOM 33 C ALA A 3 -0.904 -1.686 2.243 1.00 0.00 C ATOM 34 O ALA A 3 -1.653 -1.683 1.262 1.00 0.00 O ATOM 35 CB ALA A 3 0.935 -0.191 1.208 1.00 0.00 C ATOM 0 H ALA A 3 1.644 -1.304 3.589 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.655 0.338 2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.299 -0.138 0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.466 0.753 1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.656 -1.000 1.088 1.00 0.00 H new HETATM 41 N DCY A 4 -0.871 -2.750 3.074 1.00 0.00 N HETATM 42 CA DCY A 4 -1.535 -4.062 2.782 1.00 0.00 C HETATM 43 C DCY A 4 -1.162 -4.718 1.404 1.00 0.00 C HETATM 44 O DCY A 4 -2.066 -5.004 0.617 1.00 0.00 O HETATM 45 CB DCY A 4 -1.323 -4.984 4.018 1.00 0.00 C HETATM 46 SG DCY A 4 -1.117 -6.726 3.566 1.00 0.00 S HETATM 0 HB3 DCY A 4 -0.444 -4.650 4.569 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.176 -4.886 4.690 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.601 -3.886 2.636 1.00 0.00 H new ATOM 51 N ARG A 5 0.140 -4.904 1.105 1.00 0.00 N ATOM 52 CA ARG A 5 0.629 -5.412 -0.216 1.00 0.00 C ATOM 53 C ARG A 5 1.960 -6.230 -0.086 1.00 0.00 C ATOM 54 O ARG A 5 2.014 -7.370 -0.551 1.00 0.00 O ATOM 55 CB ARG A 5 0.769 -4.237 -1.241 1.00 0.00 C ATOM 56 CG ARG A 5 -0.515 -3.838 -2.016 1.00 0.00 C ATOM 57 CD ARG A 5 -0.753 -2.315 -2.088 1.00 0.00 C ATOM 58 NE ARG A 5 -2.049 -1.989 -2.751 1.00 0.00 N ATOM 59 CZ ARG A 5 -3.254 -2.036 -2.171 1.00 0.00 C ATOM 60 NH1 ARG A 5 -4.296 -1.752 -2.897 1.00 0.00 N ATOM 61 NH2 ARG A 5 -3.452 -2.351 -0.914 1.00 0.00 N ATOM 0 H ARG A 5 0.892 -4.709 1.766 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.120 -6.107 -0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.131 -3.359 -0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.536 -4.507 -1.967 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.454 -4.235 -3.029 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.376 -4.308 -1.541 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.744 -1.897 -1.081 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.064 -1.845 -2.635 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.014 -1.706 -3.730 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.181 -1.502 -3.879 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.228 -1.779 -2.484 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.659 -2.580 -0.315 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.399 -2.367 -0.535 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.450 -2.663 0.317 1.00 0.00 C HETATM 76 C2 NAL A 6 5.078 -3.726 -0.510 1.00 0.00 C HETATM 77 C3 NAL A 6 4.288 -3.483 -1.637 1.00 0.00 C HETATM 78 C4 NAL A 6 3.821 -2.206 -1.922 1.00 0.00 C HETATM 79 C4A NAL A 6 4.167 -1.136 -1.100 1.00 0.00 C HETATM 80 C5 NAL A 6 3.726 0.160 -1.377 1.00 0.00 C HETATM 81 C6 NAL A 6 4.126 1.221 -0.571 1.00 0.00 C HETATM 82 C7 NAL A 6 4.959 1.005 0.520 1.00 0.00 C HETATM 83 C8 NAL A 6 5.406 -0.277 0.824 1.00 0.00 C HETATM 84 C8A NAL A 6 5.017 -1.363 0.037 1.00 0.00 C HETATM 85 C9 NAL A 6 5.483 -5.185 -0.178 1.00 0.00 C HETATM 86 CA NAL A 6 4.427 -6.204 0.403 1.00 0.00 C HETATM 87 C NAL A 6 4.854 -6.881 1.748 1.00 0.00 C HETATM 88 N NAL A 6 3.036 -5.645 0.481 1.00 0.00 N HETATM 89 O NAL A 6 4.952 -8.107 1.819 1.00 0.00 O HETATM 0 HA NAL A 6 4.406 -7.003 -0.338 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.881 -5.623 -1.093 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.306 -5.135 0.535 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.062 -0.434 1.680 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.265 1.846 1.142 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.783 2.231 -0.797 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.067 0.340 -2.226 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.183 -2.041 -2.790 1.00 0.00 H new HETATM 0 H3 NAL A 6 4.034 -4.308 -2.303 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.082 -2.848 1.186 1.00 0.00 H new ATOM 101 N HIS A 7 5.090 -6.084 2.807 1.00 0.00 N ATOM 102 CA HIS A 7 5.406 -6.556 4.196 1.00 0.00 C ATOM 103 C HIS A 7 4.411 -7.622 4.782 1.00 0.00 C ATOM 104 O HIS A 7 4.809 -8.747 5.089 1.00 0.00 O ATOM 105 CB HIS A 7 5.652 -5.358 5.196 1.00 0.00 C ATOM 106 CG HIS A 7 5.536 -3.886 4.750 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.434 -3.350 4.103 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.517 -2.892 4.904 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.885 -2.084 3.868 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.111 -1.693 4.330 1.00 0.00 N ATOM 0 H HIS A 7 5.069 -5.067 2.734 1.00 0.00 H new ATOM 0 HA HIS A 7 6.347 -7.095 4.086 1.00 0.00 H new ATOM 0 HB2 HIS A 7 4.956 -5.492 6.024 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.656 -5.486 5.600 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.463 -3.040 5.403 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.271 -1.388 3.315 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.585 -0.792 4.271 1.00 0.00 H new HETATM 118 O LE1 A 8 1.301 -7.608 2.643 1.00 0.00 O HETATM 119 C LE1 A 8 1.558 -8.502 3.448 1.00 0.00 C HETATM 120 CA LE1 A 8 1.989 -8.257 4.921 1.00 0.00 C HETATM 121 N LE1 A 8 3.116 -7.270 4.876 1.00 0.00 N HETATM 122 CB LE1 A 8 0.798 -7.875 5.907 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.718 -8.888 7.072 1.00 0.00 C HETATM 124 C8 LE1 A 8 0.855 -6.482 6.573 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.866 -7.938 5.155 1.00 0.00 S HETATM 126 OXT LE1 A 8 1.557 -9.822 3.107 1.00 0.00 O HETATM 0 HXT LE1 A 8 1.804 -9.916 2.163 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.332 -9.188 5.372 1.00 0.00 H new HETATM 0 H9B LE1 A 8 0.543 -9.887 6.674 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.656 -8.878 7.628 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.101 -8.614 7.737 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.764 -6.400 7.169 1.00 0.00 H new HETATM 0 H8A LE1 A 8 0.855 -5.710 5.803 1.00 0.00 H new HETATM 0 H8 LE1 A 8 -0.014 -6.351 7.218 1.00 0.00 H new TER 136 LE1 A 8