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= -0.632 K(o=-0.63,f=-1.6!) USER MOD Single : A 8 LE1 OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.748 -2.024 6.881 1.00 0.00 C HETATM 2 O ACE A 1 0.710 -1.708 7.457 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.322 -3.417 7.047 1.00 0.00 C HETATM 0 H1 ACE A 1 2.376 -3.907 6.075 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.322 -3.350 7.475 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.682 -3.998 7.711 1.00 0.00 H new ATOM 7 N ARG A 2 2.422 -1.209 6.065 1.00 0.00 N ATOM 8 CA ARG A 2 1.985 0.193 5.779 1.00 0.00 C ATOM 9 C ARG A 2 0.919 0.337 4.636 1.00 0.00 C ATOM 10 O ARG A 2 -0.034 1.104 4.783 1.00 0.00 O ATOM 11 CB ARG A 2 3.239 1.127 5.685 1.00 0.00 C ATOM 12 CG ARG A 2 3.690 1.663 4.298 1.00 0.00 C ATOM 13 CD ARG A 2 5.006 2.479 4.342 1.00 0.00 C ATOM 14 NE ARG A 2 4.902 3.790 3.635 1.00 0.00 N ATOM 15 CZ ARG A 2 4.345 4.897 4.137 1.00 0.00 C ATOM 16 NH1 ARG A 2 4.370 5.986 3.424 1.00 0.00 N ATOM 17 NH2 ARG A 2 3.764 4.943 5.310 1.00 0.00 N ATOM 0 H ARG A 2 3.278 -1.482 5.581 1.00 0.00 H new ATOM 0 HA ARG A 2 1.398 0.547 6.627 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.052 1.990 6.324 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.082 0.587 6.117 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.818 0.821 3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.899 2.289 3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.284 2.654 5.381 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.807 1.892 3.892 1.00 0.00 H new ATOM 0 HE ARG A 2 5.287 3.846 2.692 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.808 5.983 2.503 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.951 6.843 3.786 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.720 4.106 5.891 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.355 5.816 5.643 1.00 0.00 H new ATOM 31 N ALA A 3 1.097 -0.367 3.501 1.00 0.00 N ATOM 32 CA ALA A 3 0.136 -0.347 2.361 1.00 0.00 C ATOM 33 C ALA A 3 -0.808 -1.589 2.194 1.00 0.00 C ATOM 34 O ALA A 3 -1.604 -1.603 1.248 1.00 0.00 O ATOM 35 CB ALA A 3 1.017 -0.144 1.109 1.00 0.00 C ATOM 0 H ALA A 3 1.906 -0.967 3.341 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.588 0.448 2.541 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.386 -0.117 0.221 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.561 0.796 1.196 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.726 -0.967 1.026 1.00 0.00 H new HETATM 41 N DCY A 4 -0.727 -2.641 3.037 1.00 0.00 N HETATM 42 CA DCY A 4 -1.506 -3.901 2.845 1.00 0.00 C HETATM 43 C DCY A 4 -1.187 -4.706 1.529 1.00 0.00 C HETATM 44 O DCY A 4 -2.114 -5.124 0.833 1.00 0.00 O HETATM 45 CB DCY A 4 -1.390 -4.747 4.138 1.00 0.00 C HETATM 46 SG DCY A 4 0.064 -5.814 4.094 1.00 0.00 S HETATM 0 HB3 DCY A 4 -1.333 -4.087 5.003 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.287 -5.355 4.259 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.547 -3.623 2.679 1.00 0.00 H new ATOM 51 N ARG A 5 0.106 -4.861 1.176 1.00 0.00 N ATOM 52 CA ARG A 5 0.568 -5.406 -0.139 1.00 0.00 C ATOM 53 C ARG A 5 1.899 -6.228 -0.021 1.00 0.00 C ATOM 54 O ARG A 5 1.944 -7.370 -0.481 1.00 0.00 O ATOM 55 CB ARG A 5 0.707 -4.239 -1.171 1.00 0.00 C ATOM 56 CG ARG A 5 -0.599 -3.796 -1.880 1.00 0.00 C ATOM 57 CD ARG A 5 -0.724 -2.268 -2.048 1.00 0.00 C ATOM 58 NE ARG A 5 -1.998 -1.885 -2.724 1.00 0.00 N ATOM 59 CZ ARG A 5 -3.208 -1.859 -2.157 1.00 0.00 C ATOM 60 NH1 ARG A 5 -4.231 -1.563 -2.904 1.00 0.00 N ATOM 61 NH2 ARG A 5 -3.431 -2.114 -0.890 1.00 0.00 N ATOM 0 H ARG A 5 0.876 -4.611 1.797 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.186 -6.109 -0.492 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.128 -3.375 -0.657 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.426 -4.539 -1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.646 -4.266 -2.862 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.453 -4.161 -1.310 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.674 -1.790 -1.070 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.121 -1.896 -2.628 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.940 -1.619 -3.707 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.097 -1.359 -3.894 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.167 -1.535 -2.499 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.654 -2.350 -0.273 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.381 -2.076 -0.522 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.459 -2.698 0.287 1.00 0.00 C HETATM 76 C2 NAL A 6 5.052 -3.759 -0.525 1.00 0.00 C HETATM 77 C3 NAL A 6 4.247 -3.510 -1.641 1.00 0.00 C HETATM 78 C4 NAL A 6 3.801 -2.226 -1.927 1.00 0.00 C HETATM 79 C4A NAL A 6 4.178 -1.157 -1.118 1.00 0.00 C HETATM 80 C5 NAL A 6 3.738 0.141 -1.383 1.00 0.00 C HETATM 81 C6 NAL A 6 4.146 1.197 -0.575 1.00 0.00 C HETATM 82 C7 NAL A 6 5.002 0.974 0.499 1.00 0.00 C HETATM 83 C8 NAL A 6 5.457 -0.310 0.785 1.00 0.00 C HETATM 84 C8A NAL A 6 5.045 -1.392 0.005 1.00 0.00 C HETATM 85 C9 NAL A 6 5.434 -5.222 -0.190 1.00 0.00 C HETATM 86 CA NAL A 6 4.374 -6.209 0.438 1.00 0.00 C HETATM 87 C NAL A 6 4.825 -6.833 1.798 1.00 0.00 C HETATM 88 N NAL A 6 2.988 -5.639 0.517 1.00 0.00 N HETATM 89 O NAL A 6 5.012 -8.047 1.890 1.00 0.00 O HETATM 0 HA NAL A 6 4.324 -7.032 -0.275 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.791 -5.680 -1.113 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.281 -5.183 0.495 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.138 -0.471 1.621 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.319 1.811 1.121 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.793 2.207 -0.785 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.073 0.328 -2.226 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.154 -2.055 -2.787 1.00 0.00 H new HETATM 0 H3 NAL A 6 3.966 -4.335 -2.296 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.103 -2.889 1.145 1.00 0.00 H new ATOM 101 N HIS A 7 4.979 -6.006 2.852 1.00 0.00 N ATOM 102 CA HIS A 7 5.308 -6.443 4.250 1.00 0.00 C ATOM 103 C HIS A 7 4.405 -7.585 4.838 1.00 0.00 C ATOM 104 O HIS A 7 4.931 -8.569 5.363 1.00 0.00 O ATOM 105 CB HIS A 7 5.400 -5.242 5.265 1.00 0.00 C ATOM 106 CG HIS A 7 5.411 -3.785 4.778 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.366 -3.218 4.071 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.426 -2.832 4.964 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.882 -1.980 3.834 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.099 -1.628 4.350 1.00 0.00 N ATOM 0 H HIS A 7 4.879 -4.994 2.768 1.00 0.00 H new ATOM 0 HA HIS A 7 6.299 -6.882 4.132 1.00 0.00 H new ATOM 0 HB2 HIS A 7 4.559 -5.341 5.952 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.308 -5.389 5.849 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.340 -3.011 5.512 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.327 -1.272 3.236 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.612 -0.748 4.300 1.00 0.00 H new HETATM 118 O LE1 A 8 1.316 -8.270 2.526 1.00 0.00 O HETATM 119 C LE1 A 8 1.769 -9.039 3.374 1.00 0.00 C HETATM 120 CA LE1 A 8 2.136 -8.622 4.834 1.00 0.00 C HETATM 121 N LE1 A 8 3.067 -7.459 4.721 1.00 0.00 N HETATM 122 CB LE1 A 8 0.858 -8.376 5.730 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.290 -9.720 6.238 1.00 0.00 C HETATM 124 C8 LE1 A 8 1.051 -7.471 6.971 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.452 -7.641 4.716 1.00 0.00 S HETATM 126 OXT LE1 A 8 1.999 -10.358 3.122 1.00 0.00 O HETATM 0 HXT LE1 A 8 2.219 -10.476 2.174 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.643 -9.426 5.368 1.00 0.00 H new HETATM 0 H9B LE1 A 8 0.013 -10.343 5.387 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.046 -10.233 6.832 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.590 -9.534 6.854 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.798 -7.913 7.631 1.00 0.00 H new HETATM 0 H8A LE1 A 8 1.387 -6.484 6.653 1.00 0.00 H new HETATM 0 H8 LE1 A 8 0.105 -7.378 7.504 1.00 0.00 H new TER 136 LE1 A 8