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= -0.745 K(o=-0.75,f=-1.5!) USER MOD Single : A 8 LE1 OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.728 -2.005 6.857 1.00 0.00 C HETATM 2 O ACE A 1 0.691 -1.685 7.434 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.296 -3.402 7.026 1.00 0.00 C HETATM 0 H1 ACE A 1 2.347 -3.894 6.055 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.297 -3.339 7.454 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.653 -3.978 7.691 1.00 0.00 H new ATOM 7 N ARG A 2 2.405 -1.194 6.041 1.00 0.00 N ATOM 8 CA ARG A 2 1.981 0.218 5.768 1.00 0.00 C ATOM 9 C ARG A 2 0.957 0.399 4.595 1.00 0.00 C ATOM 10 O ARG A 2 0.061 1.240 4.698 1.00 0.00 O ATOM 11 CB ARG A 2 3.241 1.150 5.752 1.00 0.00 C ATOM 12 CG ARG A 2 3.846 1.682 4.422 1.00 0.00 C ATOM 13 CD ARG A 2 3.052 2.844 3.778 1.00 0.00 C ATOM 14 NE ARG A 2 3.966 3.840 3.153 1.00 0.00 N ATOM 15 CZ ARG A 2 3.595 5.030 2.678 1.00 0.00 C ATOM 16 NH1 ARG A 2 4.522 5.863 2.302 1.00 0.00 N ATOM 17 NH2 ARG A 2 2.344 5.409 2.571 1.00 0.00 N ATOM 0 H ARG A 2 3.253 -1.474 5.548 1.00 0.00 H new ATOM 0 HA ARG A 2 1.357 0.551 6.597 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.997 2.022 6.359 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.037 0.614 6.269 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.867 2.015 4.609 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.905 0.859 3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.371 2.449 3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.440 3.333 4.536 1.00 0.00 H new ATOM 0 HE ARG A 2 4.953 3.593 3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.505 5.599 2.374 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.266 6.780 1.935 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.594 4.780 2.859 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.121 6.333 2.200 1.00 0.00 H new ATOM 31 N ALA A 3 1.100 -0.348 3.484 1.00 0.00 N ATOM 32 CA ALA A 3 0.128 -0.336 2.352 1.00 0.00 C ATOM 33 C ALA A 3 -0.803 -1.590 2.191 1.00 0.00 C ATOM 34 O ALA A 3 -1.596 -1.619 1.245 1.00 0.00 O ATOM 35 CB ALA A 3 0.987 -0.112 1.092 1.00 0.00 C ATOM 0 H ALA A 3 1.888 -0.979 3.337 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.603 0.449 2.544 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.344 -0.091 0.212 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.517 0.837 1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.708 -0.923 0.994 1.00 0.00 H new HETATM 41 N DCY A 4 -0.718 -2.634 3.045 1.00 0.00 N HETATM 42 CA DCY A 4 -1.493 -3.899 2.865 1.00 0.00 C HETATM 43 C DCY A 4 -1.179 -4.713 1.554 1.00 0.00 C HETATM 44 O DCY A 4 -2.108 -5.138 0.864 1.00 0.00 O HETATM 45 CB DCY A 4 -1.373 -4.735 4.163 1.00 0.00 C HETATM 46 SG DCY A 4 0.081 -5.803 4.127 1.00 0.00 S HETATM 0 HB3 DCY A 4 -1.315 -4.068 5.023 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.269 -5.342 4.291 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.535 -3.624 2.700 1.00 0.00 H new ATOM 51 N ARG A 5 0.113 -4.868 1.195 1.00 0.00 N ATOM 52 CA ARG A 5 0.570 -5.414 -0.119 1.00 0.00 C ATOM 53 C ARG A 5 1.905 -6.231 -0.005 1.00 0.00 C ATOM 54 O ARG A 5 1.955 -7.374 -0.459 1.00 0.00 O ATOM 55 CB ARG A 5 0.702 -4.250 -1.156 1.00 0.00 C ATOM 56 CG ARG A 5 -0.607 -3.815 -1.861 1.00 0.00 C ATOM 57 CD ARG A 5 -0.728 -2.288 -2.051 1.00 0.00 C ATOM 58 NE ARG A 5 -1.999 -1.909 -2.732 1.00 0.00 N ATOM 59 CZ ARG A 5 -3.209 -1.872 -2.165 1.00 0.00 C ATOM 60 NH1 ARG A 5 -4.230 -1.578 -2.917 1.00 0.00 N ATOM 61 NH2 ARG A 5 -3.435 -2.115 -0.896 1.00 0.00 N ATOM 0 H ARG A 5 0.885 -4.617 1.812 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.185 -6.120 -0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.122 -3.383 -0.647 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.420 -4.550 -1.919 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.663 -4.300 -2.836 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.458 -4.169 -1.279 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.677 -1.797 -1.079 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.118 -1.927 -2.636 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.940 -1.655 -3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.094 -1.384 -3.909 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.166 -1.542 -2.514 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.660 -2.350 -0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.386 -2.069 -0.529 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.441 -2.665 0.306 1.00 0.00 C HETATM 76 C2 NAL A 6 5.039 -3.726 -0.509 1.00 0.00 C HETATM 77 C3 NAL A 6 4.231 -3.479 -1.622 1.00 0.00 C HETATM 78 C4 NAL A 6 3.776 -2.196 -1.905 1.00 0.00 C HETATM 79 C4A NAL A 6 4.149 -1.127 -1.093 1.00 0.00 C HETATM 80 C5 NAL A 6 3.701 0.169 -1.353 1.00 0.00 C HETATM 81 C6 NAL A 6 4.101 1.225 -0.540 1.00 0.00 C HETATM 82 C7 NAL A 6 4.958 1.004 0.533 1.00 0.00 C HETATM 83 C8 NAL A 6 5.421 -0.278 0.814 1.00 0.00 C HETATM 84 C8A NAL A 6 5.018 -1.360 0.029 1.00 0.00 C HETATM 85 C9 NAL A 6 5.435 -5.188 -0.180 1.00 0.00 C HETATM 86 CA NAL A 6 4.384 -6.193 0.435 1.00 0.00 C HETATM 87 C NAL A 6 4.836 -6.830 1.789 1.00 0.00 C HETATM 88 N NAL A 6 2.994 -5.631 0.523 1.00 0.00 N HETATM 89 O NAL A 6 5.024 -8.044 1.870 1.00 0.00 O HETATM 0 HA NAL A 6 4.344 -7.008 -0.288 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.803 -5.635 -1.103 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.277 -5.144 0.510 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.101 -0.438 1.651 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.269 1.841 1.158 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.740 2.233 -0.745 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.035 0.355 -2.196 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.126 -2.026 -2.764 1.00 0.00 H new HETATM 0 H3 NAL A 6 3.953 -4.304 -2.278 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.088 -2.855 1.163 1.00 0.00 H new ATOM 101 N HIS A 7 4.989 -6.014 2.849 1.00 0.00 N ATOM 102 CA HIS A 7 5.303 -6.461 4.247 1.00 0.00 C ATOM 103 C HIS A 7 4.395 -7.603 4.825 1.00 0.00 C ATOM 104 O HIS A 7 4.915 -8.571 5.384 1.00 0.00 O ATOM 105 CB HIS A 7 5.390 -5.264 5.269 1.00 0.00 C ATOM 106 CG HIS A 7 5.397 -3.804 4.787 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.352 -3.238 4.080 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.412 -2.851 4.974 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.866 -1.998 3.845 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.084 -1.648 4.359 1.00 0.00 N ATOM 0 H HIS A 7 4.899 -5.001 2.771 1.00 0.00 H new ATOM 0 HA HIS A 7 6.292 -6.906 4.132 1.00 0.00 H new ATOM 0 HB2 HIS A 7 4.549 -5.369 5.954 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.298 -5.410 5.854 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.325 -3.029 5.522 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.309 -1.289 3.250 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.598 -0.768 4.307 1.00 0.00 H new HETATM 118 O LE1 A 8 1.276 -8.330 2.520 1.00 0.00 O HETATM 119 C LE1 A 8 1.727 -9.090 3.379 1.00 0.00 C HETATM 120 CA LE1 A 8 2.127 -8.651 4.821 1.00 0.00 C HETATM 121 N LE1 A 8 3.059 -7.491 4.673 1.00 0.00 N HETATM 122 CB LE1 A 8 0.870 -8.386 5.741 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.289 -9.722 6.256 1.00 0.00 C HETATM 124 C8 LE1 A 8 1.105 -7.491 6.981 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.443 -7.628 4.749 1.00 0.00 S HETATM 126 OXT LE1 A 8 1.917 -10.420 3.154 1.00 0.00 O HETATM 0 HXT LE1 A 8 2.114 -10.566 2.205 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.644 -9.449 5.353 1.00 0.00 H new HETATM 0 H9B LE1 A 8 -0.014 -10.337 5.409 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.047 -10.250 6.835 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.576 -9.523 6.888 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.856 -7.950 7.624 1.00 0.00 H new HETATM 0 H8A LE1 A 8 1.454 -6.509 6.660 1.00 0.00 H new HETATM 0 H8 LE1 A 8 0.172 -7.382 7.533 1.00 0.00 H new TER 136 LE1 A 8