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= -0.555 K(o=-0.55,f=-1.5!) USER MOD Single : A 8 LE1 OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.792 -1.974 6.897 1.00 0.00 C HETATM 2 O ACE A 1 0.777 -1.659 7.513 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.372 -3.369 7.047 1.00 0.00 C HETATM 0 H1 ACE A 1 2.388 -3.863 6.075 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.388 -3.301 7.436 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.757 -3.946 7.737 1.00 0.00 H new ATOM 7 N ARG A 2 2.432 -1.160 6.053 1.00 0.00 N ATOM 8 CA ARG A 2 1.969 0.238 5.770 1.00 0.00 C ATOM 9 C ARG A 2 0.915 0.368 4.612 1.00 0.00 C ATOM 10 O ARG A 2 -0.028 1.151 4.734 1.00 0.00 O ATOM 11 CB ARG A 2 3.204 1.198 5.682 1.00 0.00 C ATOM 12 CG ARG A 2 3.758 1.580 4.281 1.00 0.00 C ATOM 13 CD ARG A 2 5.168 2.215 4.289 1.00 0.00 C ATOM 14 NE ARG A 2 5.119 3.666 3.953 1.00 0.00 N ATOM 15 CZ ARG A 2 6.174 4.420 3.636 1.00 0.00 C ATOM 16 NH1 ARG A 2 5.976 5.675 3.351 1.00 0.00 N ATOM 17 NH2 ARG A 2 7.404 3.967 3.598 1.00 0.00 N ATOM 0 H ARG A 2 3.275 -1.428 5.544 1.00 0.00 H new ATOM 0 HA ARG A 2 1.371 0.570 6.618 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.940 2.122 6.196 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.018 0.741 6.245 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.782 0.685 3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.065 2.276 3.810 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.621 2.084 5.272 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.805 1.696 3.572 1.00 0.00 H new ATOM 0 HE ARG A 2 4.206 4.120 3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.032 6.060 3.373 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.765 6.273 3.106 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.594 2.989 3.818 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.170 4.592 3.348 1.00 0.00 H new ATOM 31 N ALA A 3 1.087 -0.367 3.495 1.00 0.00 N ATOM 32 CA ALA A 3 0.140 -0.357 2.343 1.00 0.00 C ATOM 33 C ALA A 3 -0.785 -1.613 2.156 1.00 0.00 C ATOM 34 O ALA A 3 -1.535 -1.655 1.175 1.00 0.00 O ATOM 35 CB ALA A 3 1.038 -0.133 1.107 1.00 0.00 C ATOM 0 H ALA A 3 1.885 -0.988 3.358 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.601 0.423 2.517 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.421 -0.112 0.208 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.566 0.815 1.208 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.762 -0.945 1.031 1.00 0.00 H new HETATM 41 N DCY A 4 -0.736 -2.639 3.036 1.00 0.00 N HETATM 42 CA DCY A 4 -1.519 -3.902 2.869 1.00 0.00 C HETATM 43 C DCY A 4 -1.179 -4.771 1.601 1.00 0.00 C HETATM 44 O DCY A 4 -2.089 -5.265 0.934 1.00 0.00 O HETATM 45 CB DCY A 4 -1.425 -4.696 4.195 1.00 0.00 C HETATM 46 SG DCY A 4 0.072 -5.701 4.251 1.00 0.00 S HETATM 0 HB3 DCY A 4 -1.433 -4.004 5.037 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.300 -5.337 4.301 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.550 -3.618 2.659 1.00 0.00 H new ATOM 51 N ARG A 5 0.116 -4.898 1.248 1.00 0.00 N ATOM 52 CA ARG A 5 0.575 -5.396 -0.084 1.00 0.00 C ATOM 53 C ARG A 5 1.905 -6.225 -0.003 1.00 0.00 C ATOM 54 O ARG A 5 1.943 -7.356 -0.490 1.00 0.00 O ATOM 55 CB ARG A 5 0.716 -4.183 -1.060 1.00 0.00 C ATOM 56 CG ARG A 5 -0.596 -3.649 -1.684 1.00 0.00 C ATOM 57 CD ARG A 5 -0.436 -2.227 -2.254 1.00 0.00 C ATOM 58 NE ARG A 5 -1.655 -1.809 -3.003 1.00 0.00 N ATOM 59 CZ ARG A 5 -1.855 -1.968 -4.314 1.00 0.00 C ATOM 60 NH1 ARG A 5 -2.967 -1.529 -4.827 1.00 0.00 N ATOM 61 NH2 ARG A 5 -0.993 -2.549 -5.113 1.00 0.00 N ATOM 0 H ARG A 5 0.884 -4.659 1.875 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.176 -6.088 -0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.197 -3.366 -0.523 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.387 -4.471 -1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.918 -4.322 -2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.381 -3.649 -0.928 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.246 -1.525 -1.442 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.430 -2.192 -2.915 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.401 -1.363 -2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.660 -1.077 -4.231 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.146 -1.637 -5.825 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.114 -2.908 -4.740 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.201 -2.642 -6.107 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.485 -2.707 0.292 1.00 0.00 C HETATM 76 C2 NAL A 6 5.060 -3.763 -0.518 1.00 0.00 C HETATM 77 C3 NAL A 6 4.246 -3.504 -1.624 1.00 0.00 C HETATM 78 C4 NAL A 6 3.810 -2.216 -1.905 1.00 0.00 C HETATM 79 C4A NAL A 6 4.204 -1.152 -1.098 1.00 0.00 C HETATM 80 C5 NAL A 6 3.773 0.151 -1.357 1.00 0.00 C HETATM 81 C6 NAL A 6 4.201 1.202 -0.552 1.00 0.00 C HETATM 82 C7 NAL A 6 5.065 0.971 0.513 1.00 0.00 C HETATM 83 C8 NAL A 6 5.511 -0.318 0.793 1.00 0.00 C HETATM 84 C8A NAL A 6 5.080 -1.396 0.016 1.00 0.00 C HETATM 85 C9 NAL A 6 5.441 -5.229 -0.197 1.00 0.00 C HETATM 86 CA NAL A 6 4.385 -6.219 0.434 1.00 0.00 C HETATM 87 C NAL A 6 4.844 -6.849 1.787 1.00 0.00 C HETATM 88 N NAL A 6 3.000 -5.646 0.534 1.00 0.00 N HETATM 89 O NAL A 6 5.024 -8.065 1.872 1.00 0.00 O HETATM 0 HA NAL A 6 4.330 -7.035 -0.286 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.788 -5.681 -1.126 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.295 -5.197 0.480 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.199 -0.487 1.621 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.395 1.805 1.133 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.856 2.215 -0.758 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.100 0.345 -2.192 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.158 -2.037 -2.760 1.00 0.00 H new HETATM 0 H3 NAL A 6 3.949 -4.325 -2.276 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.136 -2.905 1.144 1.00 0.00 H new ATOM 101 N HIS A 7 5.009 -6.028 2.843 1.00 0.00 N ATOM 102 CA HIS A 7 5.323 -6.474 4.242 1.00 0.00 C ATOM 103 C HIS A 7 4.406 -7.609 4.818 1.00 0.00 C ATOM 104 O HIS A 7 4.918 -8.596 5.351 1.00 0.00 O ATOM 105 CB HIS A 7 5.417 -5.279 5.264 1.00 0.00 C ATOM 106 CG HIS A 7 5.447 -3.820 4.781 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.407 -3.241 4.082 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.479 -2.883 4.958 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.940 -2.013 3.837 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.168 -1.677 4.340 1.00 0.00 N ATOM 0 H HIS A 7 4.929 -5.014 2.760 1.00 0.00 H new ATOM 0 HA HIS A 7 6.311 -6.921 4.129 1.00 0.00 H new ATOM 0 HB2 HIS A 7 4.569 -5.373 5.942 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.318 -5.437 5.857 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.392 -3.074 5.502 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.390 -1.299 3.242 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.695 -0.806 4.280 1.00 0.00 H new HETATM 118 O LE1 A 8 1.216 -8.248 2.528 1.00 0.00 O HETATM 119 C LE1 A 8 1.743 -9.015 3.335 1.00 0.00 C HETATM 120 CA LE1 A 8 2.127 -8.625 4.796 1.00 0.00 C HETATM 121 N LE1 A 8 3.070 -7.471 4.685 1.00 0.00 N HETATM 122 CB LE1 A 8 0.869 -8.374 5.717 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.269 -9.721 6.185 1.00 0.00 C HETATM 124 C8 LE1 A 8 1.110 -7.524 6.988 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.435 -7.569 4.752 1.00 0.00 S HETATM 126 OXT LE1 A 8 2.066 -10.300 3.022 1.00 0.00 O HETATM 0 HXT LE1 A 8 2.275 -10.361 2.066 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.624 -9.447 5.312 1.00 0.00 H new HETATM 0 H9B LE1 A 8 -0.037 -10.304 5.317 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.018 -10.276 6.750 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.597 -9.533 6.819 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.851 -8.015 7.619 1.00 0.00 H new HETATM 0 H8A LE1 A 8 1.474 -6.537 6.702 1.00 0.00 H new HETATM 0 H8 LE1 A 8 0.175 -7.420 7.539 1.00 0.00 H new TER 136 LE1 A 8