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= -0.751 K(o=-0.75,f=-1.5!) USER MOD Single : A 8 LE1 OXT : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.721 -2.015 6.855 1.00 0.00 C HETATM 2 O ACE A 1 0.683 -1.692 7.428 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.285 -3.413 7.025 1.00 0.00 C HETATM 0 H1 ACE A 1 2.338 -3.904 6.054 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.284 -3.352 7.456 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.638 -3.988 7.688 1.00 0.00 H new ATOM 7 N ARG A 2 2.401 -1.205 6.041 1.00 0.00 N ATOM 8 CA ARG A 2 1.984 0.209 5.768 1.00 0.00 C ATOM 9 C ARG A 2 0.961 0.394 4.593 1.00 0.00 C ATOM 10 O ARG A 2 0.070 1.239 4.696 1.00 0.00 O ATOM 11 CB ARG A 2 3.246 1.137 5.754 1.00 0.00 C ATOM 12 CG ARG A 2 3.855 1.667 4.425 1.00 0.00 C ATOM 13 CD ARG A 2 3.067 2.832 3.780 1.00 0.00 C ATOM 14 NE ARG A 2 3.985 3.826 3.156 1.00 0.00 N ATOM 15 CZ ARG A 2 3.619 5.016 2.681 1.00 0.00 C ATOM 16 NH1 ARG A 2 4.549 5.846 2.307 1.00 0.00 N ATOM 17 NH2 ARG A 2 2.370 5.400 2.570 1.00 0.00 N ATOM 0 H ARG A 2 3.248 -1.487 5.549 1.00 0.00 H new ATOM 0 HA ARG A 2 1.362 0.545 6.598 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.003 2.010 6.360 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.039 0.599 6.273 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.877 1.996 4.614 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.912 0.844 3.712 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.386 2.439 3.025 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.456 3.323 4.537 1.00 0.00 H new ATOM 0 HE ARG A 2 4.971 3.576 3.087 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.531 5.579 2.381 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.296 6.763 1.940 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.617 4.774 2.855 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.152 6.325 2.199 1.00 0.00 H new ATOM 31 N ALA A 3 1.103 -0.353 3.482 1.00 0.00 N ATOM 32 CA ALA A 3 0.132 -0.336 2.349 1.00 0.00 C ATOM 33 C ALA A 3 -0.806 -1.586 2.188 1.00 0.00 C ATOM 34 O ALA A 3 -1.595 -1.612 1.238 1.00 0.00 O ATOM 35 CB ALA A 3 0.995 -0.118 1.090 1.00 0.00 C ATOM 0 H ALA A 3 1.889 -0.987 3.335 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.595 0.453 2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.354 -0.093 0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.531 0.827 1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.711 -0.934 0.994 1.00 0.00 H new HETATM 41 N DCY A 4 -0.731 -2.627 3.045 1.00 0.00 N HETATM 42 CA DCY A 4 -1.511 -3.889 2.863 1.00 0.00 C HETATM 43 C DCY A 4 -1.190 -4.710 1.557 1.00 0.00 C HETATM 44 O DCY A 4 -2.117 -5.135 0.864 1.00 0.00 O HETATM 45 CB DCY A 4 -1.400 -4.721 4.164 1.00 0.00 C HETATM 46 SG DCY A 4 0.074 -5.760 4.154 1.00 0.00 S HETATM 0 HB3 DCY A 4 -1.370 -4.052 5.024 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.287 -5.345 4.276 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.550 -3.610 2.689 1.00 0.00 H new ATOM 51 N ARG A 5 0.103 -4.869 1.207 1.00 0.00 N ATOM 52 CA ARG A 5 0.566 -5.429 -0.100 1.00 0.00 C ATOM 53 C ARG A 5 1.897 -6.247 0.034 1.00 0.00 C ATOM 54 O ARG A 5 1.939 -7.408 -0.375 1.00 0.00 O ATOM 55 CB ARG A 5 0.705 -4.274 -1.146 1.00 0.00 C ATOM 56 CG ARG A 5 -0.599 -3.833 -1.859 1.00 0.00 C ATOM 57 CD ARG A 5 -0.712 -2.306 -2.047 1.00 0.00 C ATOM 58 NE ARG A 5 -1.978 -1.920 -2.735 1.00 0.00 N ATOM 59 CZ ARG A 5 -3.191 -1.875 -2.174 1.00 0.00 C ATOM 60 NH1 ARG A 5 -4.206 -1.573 -2.929 1.00 0.00 N ATOM 61 NH2 ARG A 5 -3.423 -2.116 -0.907 1.00 0.00 N ATOM 0 H ARG A 5 0.872 -4.612 1.825 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.186 -6.137 -0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.130 -3.406 -0.643 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.422 -4.585 -1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.651 -4.316 -2.835 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.455 -4.184 -1.283 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.664 -1.816 -1.074 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.139 -1.948 -2.626 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.913 -1.668 -3.721 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.064 -1.378 -3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.144 -1.531 -2.530 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.652 -2.355 -0.284 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.375 -2.064 -0.544 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.443 -2.676 0.308 1.00 0.00 C HETATM 76 C2 NAL A 6 5.041 -3.737 -0.507 1.00 0.00 C HETATM 77 C3 NAL A 6 4.232 -3.488 -1.621 1.00 0.00 C HETATM 78 C4 NAL A 6 3.780 -2.204 -1.902 1.00 0.00 C HETATM 79 C4A NAL A 6 4.155 -1.136 -1.091 1.00 0.00 C HETATM 80 C5 NAL A 6 3.710 0.163 -1.352 1.00 0.00 C HETATM 81 C6 NAL A 6 4.114 1.217 -0.540 1.00 0.00 C HETATM 82 C7 NAL A 6 4.969 0.993 0.535 1.00 0.00 C HETATM 83 C8 NAL A 6 5.429 -0.290 0.815 1.00 0.00 C HETATM 84 C8A NAL A 6 5.023 -1.371 0.031 1.00 0.00 C HETATM 85 C9 NAL A 6 5.433 -5.199 -0.178 1.00 0.00 C HETATM 86 CA NAL A 6 4.381 -6.198 0.444 1.00 0.00 C HETATM 87 C NAL A 6 4.836 -6.833 1.797 1.00 0.00 C HETATM 88 N NAL A 6 2.993 -5.633 0.533 1.00 0.00 N HETATM 89 O NAL A 6 5.011 -8.049 1.881 1.00 0.00 O HETATM 0 HA NAL A 6 4.336 -7.015 -0.276 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.794 -5.649 -1.103 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.279 -5.157 0.508 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.110 -0.452 1.651 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.280 1.828 1.162 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.758 2.226 -0.747 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.044 0.350 -2.195 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.130 -2.033 -2.760 1.00 0.00 H new HETATM 0 H3 NAL A 6 3.952 -4.312 -2.277 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.088 -2.866 1.166 1.00 0.00 H new ATOM 101 N HIS A 7 5.001 -6.013 2.854 1.00 0.00 N ATOM 102 CA HIS A 7 5.314 -6.458 4.254 1.00 0.00 C ATOM 103 C HIS A 7 4.402 -7.598 4.829 1.00 0.00 C ATOM 104 O HIS A 7 4.919 -8.583 5.359 1.00 0.00 O ATOM 105 CB HIS A 7 5.402 -5.264 5.276 1.00 0.00 C ATOM 106 CG HIS A 7 5.403 -3.803 4.795 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.356 -3.242 4.088 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.417 -2.849 4.977 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.868 -2.003 3.848 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.086 -1.648 4.360 1.00 0.00 N ATOM 0 H HIS A 7 4.922 -4.999 2.771 1.00 0.00 H new ATOM 0 HA HIS A 7 6.304 -6.901 4.141 1.00 0.00 H new ATOM 0 HB2 HIS A 7 4.564 -5.372 5.965 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.313 -5.409 5.857 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.332 -3.025 5.523 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.310 -1.297 3.251 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.597 -0.767 4.305 1.00 0.00 H new HETATM 118 O LE1 A 8 1.146 -8.348 2.540 1.00 0.00 O HETATM 119 C LE1 A 8 1.811 -9.033 3.317 1.00 0.00 C HETATM 120 CA LE1 A 8 2.134 -8.633 4.792 1.00 0.00 C HETATM 121 N LE1 A 8 3.066 -7.468 4.694 1.00 0.00 N HETATM 122 CB LE1 A 8 0.853 -8.395 5.686 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.264 -9.747 6.150 1.00 0.00 C HETATM 124 C8 LE1 A 8 1.058 -7.534 6.955 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.445 -7.613 4.696 1.00 0.00 S HETATM 126 OXT LE1 A 8 2.393 -10.207 2.945 1.00 0.00 O HETATM 0 HXT LE1 A 8 3.114 -10.427 3.571 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.612 -9.451 5.331 1.00 0.00 H new HETATM 0 H9B LE1 A 8 -0.015 -10.340 5.279 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.009 -10.288 6.733 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.618 -9.568 6.765 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.793 -8.011 7.603 1.00 0.00 H new HETATM 0 H8A LE1 A 8 1.414 -6.544 6.669 1.00 0.00 H new HETATM 0 H8 LE1 A 8 0.112 -7.440 7.487 1.00 0.00 H new TER 136 LE1 A 8