USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, 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 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= -0.479 K(o=-0.48,f=-1.5!) USER MOD Single : A 8 LE1 OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.112 -1.862 7.168 1.00 0.00 C HETATM 2 O ACE A 1 1.338 -1.433 8.020 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.644 -3.274 7.298 1.00 0.00 C HETATM 0 H1 ACE A 1 2.352 -3.855 6.423 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.731 -3.248 7.370 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.232 -3.737 8.195 1.00 0.00 H new ATOM 7 N ARG A 2 2.501 -1.161 6.098 1.00 0.00 N ATOM 8 CA ARG A 2 1.987 0.219 5.807 1.00 0.00 C ATOM 9 C ARG A 2 0.934 0.339 4.649 1.00 0.00 C ATOM 10 O ARG A 2 0.085 1.231 4.712 1.00 0.00 O ATOM 11 CB ARG A 2 3.174 1.230 5.739 1.00 0.00 C ATOM 12 CG ARG A 2 3.847 1.502 4.368 1.00 0.00 C ATOM 13 CD ARG A 2 5.170 2.299 4.436 1.00 0.00 C ATOM 14 NE ARG A 2 4.972 3.779 4.389 1.00 0.00 N ATOM 15 CZ ARG A 2 4.848 4.591 5.441 1.00 0.00 C ATOM 16 NH1 ARG A 2 4.746 5.870 5.224 1.00 0.00 N ATOM 17 NH2 ARG A 2 4.822 4.173 6.681 1.00 0.00 N ATOM 0 H ARG A 2 3.168 -1.509 5.409 1.00 0.00 H new ATOM 0 HA ARG A 2 1.363 0.501 6.655 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.817 2.184 6.126 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.947 0.878 6.422 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.040 0.547 3.879 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.144 2.046 3.737 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.696 2.039 5.355 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.810 1.999 3.606 1.00 0.00 H new ATOM 0 HE ARG A 2 4.927 4.210 3.465 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.762 6.228 4.269 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.650 6.514 6.009 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.899 3.177 6.885 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.725 4.844 7.443 1.00 0.00 H new ATOM 31 N ALA A 3 0.990 -0.506 3.599 1.00 0.00 N ATOM 32 CA ALA A 3 0.044 -0.453 2.442 1.00 0.00 C ATOM 33 C ALA A 3 -0.866 -1.712 2.183 1.00 0.00 C ATOM 34 O ALA A 3 -1.535 -1.756 1.146 1.00 0.00 O ATOM 35 CB ALA A 3 0.944 -0.143 1.224 1.00 0.00 C ATOM 0 H ALA A 3 1.687 -1.246 3.520 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.714 0.301 2.655 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.331 -0.085 0.324 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.451 0.809 1.379 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.685 -0.934 1.108 1.00 0.00 H new HETATM 41 N DCY A 4 -0.892 -2.735 3.068 1.00 0.00 N HETATM 42 CA DCY A 4 -1.547 -4.061 2.805 1.00 0.00 C HETATM 43 C DCY A 4 -1.155 -4.776 1.463 1.00 0.00 C HETATM 44 O DCY A 4 -2.044 -5.170 0.705 1.00 0.00 O HETATM 45 CB DCY A 4 -1.339 -4.949 4.066 1.00 0.00 C HETATM 46 SG DCY A 4 -1.196 -6.711 3.654 1.00 0.00 S HETATM 0 HB3 DCY A 4 -0.439 -4.627 4.590 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.175 -4.805 4.751 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.608 -3.876 2.636 1.00 0.00 H new HETATM 0 H2 DCY A 4 -1.106 -2.221 3.923 1.00 0.00 H new ATOM 51 N ARG A 5 0.149 -4.906 1.161 1.00 0.00 N ATOM 52 CA ARG A 5 0.648 -5.361 -0.171 1.00 0.00 C ATOM 53 C ARG A 5 1.964 -6.204 -0.069 1.00 0.00 C ATOM 54 O ARG A 5 1.988 -7.342 -0.541 1.00 0.00 O ATOM 55 CB ARG A 5 0.803 -4.125 -1.117 1.00 0.00 C ATOM 56 CG ARG A 5 -0.494 -3.635 -1.804 1.00 0.00 C ATOM 57 CD ARG A 5 -0.351 -2.230 -2.422 1.00 0.00 C ATOM 58 NE ARG A 5 -1.535 -1.895 -3.263 1.00 0.00 N ATOM 59 CZ ARG A 5 -1.667 -2.169 -4.564 1.00 0.00 C ATOM 60 NH1 ARG A 5 -2.763 -1.807 -5.165 1.00 0.00 N ATOM 61 NH2 ARG A 5 -0.754 -2.791 -5.268 1.00 0.00 N ATOM 0 H ARG A 5 0.895 -4.701 1.826 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.089 -6.039 -0.600 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.220 -3.300 -0.540 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.530 -4.372 -1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.776 -4.343 -2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.304 -3.625 -1.075 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.242 -1.489 -1.630 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.554 -2.185 -3.027 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.311 -1.416 -2.806 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.496 -1.326 -4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.889 -2.004 -6.158 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.113 -3.093 -4.825 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.911 -2.973 -6.259 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.511 -2.714 0.283 1.00 0.00 C HETATM 76 C2 NAL A 6 5.127 -3.775 -0.540 1.00 0.00 C HETATM 77 C3 NAL A 6 4.331 -3.528 -1.662 1.00 0.00 C HETATM 78 C4 NAL A 6 3.862 -2.250 -1.940 1.00 0.00 C HETATM 79 C4A NAL A 6 4.207 -1.184 -1.113 1.00 0.00 C HETATM 80 C5 NAL A 6 3.735 0.106 -1.361 1.00 0.00 C HETATM 81 C6 NAL A 6 4.115 1.161 -0.539 1.00 0.00 C HETATM 82 C7 NAL A 6 4.974 0.946 0.535 1.00 0.00 C HETATM 83 C8 NAL A 6 5.455 -0.332 0.808 1.00 0.00 C HETATM 84 C8A NAL A 6 5.072 -1.413 0.012 1.00 0.00 C HETATM 85 C9 NAL A 6 5.509 -5.238 -0.197 1.00 0.00 C HETATM 86 CA NAL A 6 4.436 -6.236 0.392 1.00 0.00 C HETATM 87 C NAL A 6 4.862 -6.933 1.728 1.00 0.00 C HETATM 88 N NAL A 6 3.059 -5.647 0.490 1.00 0.00 N HETATM 89 O NAL A 6 4.930 -8.161 1.791 1.00 0.00 O HETATM 0 HA NAL A 6 4.389 -7.029 -0.355 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.900 -5.689 -1.109 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.332 -5.195 0.516 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.133 -0.489 1.647 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.272 1.783 1.166 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.737 2.164 -0.737 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.066 0.287 -2.202 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.223 -2.082 -2.807 1.00 0.00 H new HETATM 0 H3 NAL A 6 4.074 -4.351 -2.329 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.156 -2.900 1.141 1.00 0.00 H new ATOM 101 N HIS A 7 5.130 -6.149 2.789 1.00 0.00 N ATOM 102 CA HIS A 7 5.447 -6.630 4.175 1.00 0.00 C ATOM 103 C HIS A 7 4.432 -7.675 4.764 1.00 0.00 C ATOM 104 O HIS A 7 4.791 -8.827 5.015 1.00 0.00 O ATOM 105 CB HIS A 7 5.727 -5.437 5.172 1.00 0.00 C ATOM 106 CG HIS A 7 5.618 -3.962 4.731 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.524 -3.424 4.076 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.604 -2.971 4.887 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.984 -2.166 3.831 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.209 -1.774 4.300 1.00 0.00 N ATOM 0 H HIS A 7 5.136 -5.131 2.719 1.00 0.00 H new ATOM 0 HA HIS A 7 6.375 -7.190 4.062 1.00 0.00 H new ATOM 0 HB2 HIS A 7 5.047 -5.565 6.014 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.738 -5.577 5.554 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.545 -3.120 5.396 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.379 -1.474 3.264 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.687 -0.875 4.238 1.00 0.00 H new HETATM 118 O LE1 A 8 1.265 -7.398 2.713 1.00 0.00 O HETATM 119 C LE1 A 8 1.546 -8.349 3.437 1.00 0.00 C HETATM 120 CA LE1 A 8 1.987 -8.213 4.920 1.00 0.00 C HETATM 121 N LE1 A 8 3.157 -7.274 4.916 1.00 0.00 N HETATM 122 CB LE1 A 8 0.825 -7.819 5.938 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.785 -8.826 7.111 1.00 0.00 C HETATM 124 C8 LE1 A 8 0.902 -6.419 6.587 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.867 -7.896 5.251 1.00 0.00 S HETATM 126 OXT LE1 A 8 1.578 -9.635 2.987 1.00 0.00 O HETATM 0 HXT LE1 A 8 1.825 -9.644 2.039 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.276 -9.187 5.315 1.00 0.00 H new HETATM 0 H9B LE1 A 8 0.598 -9.828 6.724 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.741 -8.812 7.635 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.012 -8.549 7.801 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.829 -6.331 7.154 1.00 0.00 H new HETATM 0 H8A LE1 A 8 0.879 -5.656 5.809 1.00 0.00 H new HETATM 0 H8 LE1 A 8 0.053 -6.281 7.256 1.00 0.00 H new TER 136 LE1 A 8