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= -0.17 K(o=-0.17,f=-2.5!) USER MOD Single : A 8 LE1 OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.630 -2.250 6.388 1.00 0.00 C HETATM 2 O ACE A 1 0.408 -2.134 6.420 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.278 -3.582 6.699 1.00 0.00 C HETATM 0 H1 ACE A 1 2.854 -3.917 5.836 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.941 -3.473 7.557 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.507 -4.317 6.928 1.00 0.00 H new ATOM 7 N ARG A 2 2.464 -1.267 6.042 1.00 0.00 N ATOM 8 CA ARG A 2 2.007 0.139 5.795 1.00 0.00 C ATOM 9 C ARG A 2 0.970 0.370 4.633 1.00 0.00 C ATOM 10 O ARG A 2 0.136 1.272 4.733 1.00 0.00 O ATOM 11 CB ARG A 2 3.262 1.077 5.771 1.00 0.00 C ATOM 12 CG ARG A 2 3.784 1.600 4.401 1.00 0.00 C ATOM 13 CD ARG A 2 5.228 2.142 4.391 1.00 0.00 C ATOM 14 NE ARG A 2 5.364 3.371 5.222 1.00 0.00 N ATOM 15 CZ ARG A 2 6.492 4.055 5.407 1.00 0.00 C ATOM 16 NH1 ARG A 2 6.466 5.084 6.204 1.00 0.00 N ATOM 17 NH2 ARG A 2 7.629 3.751 4.830 1.00 0.00 N ATOM 0 H ARG A 2 3.468 -1.401 5.921 1.00 0.00 H new ATOM 0 HA ARG A 2 1.369 0.414 6.635 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.037 1.945 6.391 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.081 0.544 6.254 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.716 0.790 3.675 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.117 2.391 4.059 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.907 1.375 4.763 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.527 2.362 3.366 1.00 0.00 H new ATOM 0 HE ARG A 2 4.525 3.717 5.687 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.597 5.348 6.668 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.315 5.626 6.364 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.683 2.951 4.199 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.460 4.314 5.012 1.00 0.00 H new ATOM 31 N ALA A 3 1.040 -0.425 3.550 1.00 0.00 N ATOM 32 CA ALA A 3 0.057 -0.390 2.431 1.00 0.00 C ATOM 33 C ALA A 3 -0.850 -1.661 2.235 1.00 0.00 C ATOM 34 O ALA A 3 -1.591 -1.705 1.248 1.00 0.00 O ATOM 35 CB ALA A 3 0.920 -0.111 1.179 1.00 0.00 C ATOM 0 H ALA A 3 1.779 -1.115 3.418 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.693 0.371 2.645 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.280 -0.067 0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.438 0.841 1.299 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.652 -0.909 1.056 1.00 0.00 H new HETATM 41 N DCY A 4 -0.798 -2.703 3.099 1.00 0.00 N HETATM 42 CA DCY A 4 -1.452 -4.029 2.844 1.00 0.00 C HETATM 43 C DCY A 4 -1.127 -4.688 1.454 1.00 0.00 C HETATM 44 O DCY A 4 -2.053 -4.973 0.692 1.00 0.00 O HETATM 45 CB DCY A 4 -1.191 -4.960 4.067 1.00 0.00 C HETATM 46 SG DCY A 4 -0.940 -6.685 3.561 1.00 0.00 S HETATM 0 HB3 DCY A 4 -0.313 -4.609 4.610 1.00 0.00 H new HETATM 0 HB2 DCY A 4 -2.035 -4.902 4.754 1.00 0.00 H new HETATM 0 HA DCY A 4 -2.524 -3.854 2.751 1.00 0.00 H new HETATM 0 H2 DCY A 4 -0.962 -2.214 3.979 1.00 0.00 H new ATOM 51 N ARG A 5 0.164 -4.888 1.129 1.00 0.00 N ATOM 52 CA ARG A 5 0.625 -5.403 -0.198 1.00 0.00 C ATOM 53 C ARG A 5 1.946 -6.238 -0.085 1.00 0.00 C ATOM 54 O ARG A 5 1.981 -7.381 -0.546 1.00 0.00 O ATOM 55 CB ARG A 5 0.768 -4.224 -1.216 1.00 0.00 C ATOM 56 CG ARG A 5 -0.519 -3.821 -1.980 1.00 0.00 C ATOM 57 CD ARG A 5 -0.715 -2.297 -2.109 1.00 0.00 C ATOM 58 NE ARG A 5 -2.010 -1.972 -2.774 1.00 0.00 N ATOM 59 CZ ARG A 5 -3.212 -1.986 -2.188 1.00 0.00 C ATOM 60 NH1 ARG A 5 -4.257 -1.749 -2.926 1.00 0.00 N ATOM 61 NH2 ARG A 5 -3.406 -2.228 -0.914 1.00 0.00 N ATOM 0 H ARG A 5 0.930 -4.699 1.775 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.135 -6.089 -0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.136 -3.350 -0.679 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.531 -4.493 -1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.491 -4.260 -2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.382 -4.247 -1.469 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.687 -1.839 -1.120 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.108 -1.869 -2.682 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.976 -1.717 -3.761 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.146 -1.560 -3.922 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.188 -1.753 -2.509 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.611 -2.421 -0.305 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.352 -2.223 -0.532 1.00 0.00 H new HETATM 75 C1 NAL A 6 5.471 -2.727 0.203 1.00 0.00 C HETATM 76 C2 NAL A 6 5.093 -3.804 -0.602 1.00 0.00 C HETATM 77 C3 NAL A 6 4.295 -3.580 -1.728 1.00 0.00 C HETATM 78 C4 NAL A 6 3.817 -2.309 -2.024 1.00 0.00 C HETATM 79 C4A NAL A 6 4.159 -1.228 -1.218 1.00 0.00 C HETATM 80 C5 NAL A 6 3.682 0.057 -1.489 1.00 0.00 C HETATM 81 C6 NAL A 6 4.062 1.127 -0.688 1.00 0.00 C HETATM 82 C7 NAL A 6 4.925 0.935 0.388 1.00 0.00 C HETATM 83 C8 NAL A 6 5.412 -0.336 0.683 1.00 0.00 C HETATM 84 C8A NAL A 6 5.028 -1.434 -0.090 1.00 0.00 C HETATM 85 C9 NAL A 6 5.480 -5.259 -0.236 1.00 0.00 C HETATM 86 CA NAL A 6 4.415 -6.240 0.395 1.00 0.00 C HETATM 87 C NAL A 6 4.850 -6.856 1.765 1.00 0.00 C HETATM 88 N NAL A 6 3.034 -5.659 0.464 1.00 0.00 N HETATM 89 O NAL A 6 5.021 -8.072 1.869 1.00 0.00 O HETATM 0 HA NAL A 6 4.372 -7.070 -0.311 1.00 0.00 H new HETATM 0 H92 NAL A 6 5.852 -5.731 -1.145 1.00 0.00 H new HETATM 0 H91 NAL A 6 6.317 -5.203 0.460 1.00 0.00 H new HETATM 0 H8 NAL A 6 6.096 -0.474 1.521 1.00 0.00 H new HETATM 0 H7 NAL A 6 5.221 1.785 1.003 1.00 0.00 H new HETATM 0 H6 NAL A 6 3.681 2.125 -0.904 1.00 0.00 H new HETATM 0 H5 NAL A 6 3.010 0.221 -2.331 1.00 0.00 H new HETATM 0 H4 NAL A 6 3.172 -2.159 -2.890 1.00 0.00 H new HETATM 0 H3 NAL A 6 4.044 -4.414 -2.383 1.00 0.00 H new HETATM 0 H1 NAL A 6 6.116 -2.896 1.065 1.00 0.00 H new ATOM 101 N HIS A 7 5.013 -6.023 2.810 1.00 0.00 N ATOM 102 CA HIS A 7 5.335 -6.448 4.212 1.00 0.00 C ATOM 103 C HIS A 7 4.377 -7.538 4.814 1.00 0.00 C ATOM 104 O HIS A 7 4.843 -8.603 5.223 1.00 0.00 O ATOM 105 CB HIS A 7 5.510 -5.230 5.199 1.00 0.00 C ATOM 106 CG HIS A 7 5.496 -3.776 4.694 1.00 0.00 C ATOM 107 ND1 HIS A 7 4.446 -3.224 3.984 1.00 0.00 N ATOM 108 CD2 HIS A 7 6.494 -2.806 4.884 1.00 0.00 C ATOM 109 CE1 HIS A 7 4.929 -1.969 3.771 1.00 0.00 C ATOM 110 NE2 HIS A 7 6.143 -1.601 4.284 1.00 0.00 N ATOM 0 H HIS A 7 4.925 -5.011 2.716 1.00 0.00 H new ATOM 0 HA HIS A 7 6.303 -6.939 4.111 1.00 0.00 H new ATOM 0 HB2 HIS A 7 4.722 -5.313 5.947 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.458 -5.376 5.717 1.00 0.00 H new ATOM 0 HD2 HIS A 7 7.414 -2.974 5.425 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.352 -1.261 3.195 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.640 -0.712 4.240 1.00 0.00 H new HETATM 118 O LE1 A 8 1.321 -7.860 2.574 1.00 0.00 O HETATM 119 C LE1 A 8 1.607 -8.699 3.426 1.00 0.00 C HETATM 120 CA LE1 A 8 2.013 -8.365 4.890 1.00 0.00 C HETATM 121 N LE1 A 8 3.051 -7.284 4.817 1.00 0.00 N HETATM 122 CB LE1 A 8 0.795 -8.105 5.883 1.00 0.00 C HETATM 123 C9 LE1 A 8 0.650 -9.291 6.864 1.00 0.00 C HETATM 124 C8 LE1 A 8 0.853 -6.835 6.758 1.00 0.00 C HETATM 125 SG LE1 A 8 -0.839 -7.995 5.079 1.00 0.00 S HETATM 126 OXT LE1 A 8 1.647 -10.033 3.154 1.00 0.00 O HETATM 0 HXT LE1 A 8 1.896 -10.168 2.216 1.00 0.00 H new HETATM 0 HA LE1 A 8 2.450 -9.241 5.370 1.00 0.00 H new HETATM 0 H9B LE1 A 8 0.465 -10.207 6.303 1.00 0.00 H new HETATM 0 H9A LE1 A 8 1.567 -9.399 7.443 1.00 0.00 H new HETATM 0 H9 LE1 A 8 -0.185 -9.105 7.539 1.00 0.00 H new HETATM 0 H8B LE1 A 8 1.740 -6.869 7.391 1.00 0.00 H new HETATM 0 H8A LE1 A 8 0.898 -5.954 6.118 1.00 0.00 H new HETATM 0 H8 LE1 A 8 -0.038 -6.784 7.384 1.00 0.00 H new TER 136 LE1 A 8