USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 82 hydrogens (5 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 Single : A 5 ASN : amide:sc= -0.602 K(o=-0.6,f=-2.3!) USER MOD Single : A 9 ASN :FLIP amide:sc= -3.82 F(o=-4.8!,f=-3.8) USER MOD Single : A 10 HIS : no HD1:sc= -1.66! C(o=-1.7!,f=-1.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 45.046 -41.231 3.689 1.00 0.00 C HETATM 2 O ACE A 1 43.983 -40.629 3.539 1.00 0.00 O HETATM 3 CH3 ACE A 1 45.892 -41.632 2.486 1.00 0.00 C HETATM 0 H1 ACE A 1 46.874 -41.164 2.559 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.007 -42.716 2.467 1.00 0.00 H new HETATM 0 H3 ACE A 1 45.401 -41.304 1.570 1.00 0.00 H new ATOM 7 N VAL A 2 45.526 -41.570 4.885 1.00 0.00 N ATOM 8 CA VAL A 2 44.822 -41.253 6.112 1.00 0.00 C ATOM 9 C VAL A 2 45.814 -40.969 7.232 1.00 0.00 C ATOM 10 O VAL A 2 45.480 -41.048 8.414 1.00 0.00 O ATOM 11 CB VAL A 2 43.933 -42.424 6.502 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.002 -42.761 5.339 1.00 0.00 C ATOM 13 CG2 VAL A 2 44.807 -43.638 6.826 1.00 0.00 C ATOM 0 H VAL A 2 46.406 -42.067 5.023 1.00 0.00 H new ATOM 0 HA VAL A 2 44.210 -40.365 5.951 1.00 0.00 H new ATOM 0 HB VAL A 2 43.340 -42.159 7.377 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.363 -43.600 5.615 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.383 -41.895 5.106 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.595 -43.029 4.464 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.172 -44.479 7.106 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.398 -43.905 5.950 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.474 -43.396 7.653 1.00 0.00 H new ATOM 23 N LEU A 3 47.037 -40.633 6.840 1.00 0.00 N ATOM 24 CA LEU A 3 48.107 -40.329 7.795 1.00 0.00 C ATOM 25 C LEU A 3 48.625 -38.923 7.544 1.00 0.00 C ATOM 26 O LEU A 3 49.370 -38.362 8.348 1.00 0.00 O ATOM 27 CB LEU A 3 49.251 -41.332 7.626 1.00 0.00 C ATOM 28 CG LEU A 3 48.724 -42.761 7.850 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.648 -43.767 7.155 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.675 -43.080 9.350 1.00 0.00 C ATOM 0 H LEU A 3 47.318 -40.563 5.862 1.00 0.00 H new ATOM 0 HA LEU A 3 47.715 -40.398 8.810 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.680 -41.244 6.628 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.048 -41.112 8.336 1.00 0.00 H new ATOM 0 HG LEU A 3 47.719 -42.831 7.433 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.272 -44.777 7.316 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.677 -43.556 6.086 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.653 -43.684 7.569 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.301 -44.093 9.494 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.677 -43.000 9.772 1.00 0.00 H new ATOM 0 HD23 LEU A 3 48.013 -42.374 9.851 1.00 0.00 H new ATOM 42 N VAL A 4 48.215 -38.365 6.412 1.00 0.00 N ATOM 43 CA VAL A 4 48.620 -37.018 6.023 1.00 0.00 C ATOM 44 C VAL A 4 47.523 -36.357 5.198 1.00 0.00 C ATOM 45 O VAL A 4 47.501 -35.138 5.033 1.00 0.00 O ATOM 46 CB VAL A 4 49.911 -37.077 5.208 1.00 0.00 C ATOM 47 CG1 VAL A 4 51.024 -37.693 6.057 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.688 -37.936 3.962 1.00 0.00 C ATOM 0 H VAL A 4 47.599 -38.827 5.743 1.00 0.00 H new ATOM 0 HA VAL A 4 48.790 -36.429 6.925 1.00 0.00 H new ATOM 0 HB VAL A 4 50.198 -36.069 4.909 1.00 0.00 H new ATOM 0 HG11 VAL A 4 51.945 -37.735 5.475 1.00 0.00 H new ATOM 0 HG12 VAL A 4 51.184 -37.083 6.946 1.00 0.00 H new ATOM 0 HG13 VAL A 4 50.738 -38.701 6.356 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.609 -37.979 3.380 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.401 -38.944 4.262 1.00 0.00 H new ATOM 0 HG23 VAL A 4 48.895 -37.498 3.355 1.00 0.00 H new ATOM 58 N ASN A 5 46.613 -37.174 4.686 1.00 0.00 N ATOM 59 CA ASN A 5 45.515 -36.671 3.887 1.00 0.00 C ATOM 60 C ASN A 5 44.573 -35.836 4.746 1.00 0.00 C ATOM 61 O ASN A 5 44.152 -34.751 4.350 1.00 0.00 O ATOM 62 CB ASN A 5 44.744 -37.837 3.268 1.00 0.00 C ATOM 63 CG ASN A 5 43.820 -37.327 2.169 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.192 -36.280 2.320 1.00 0.00 O ATOM 65 ND2 ASN A 5 43.697 -38.010 1.063 1.00 0.00 N ATOM 0 H ASN A 5 46.617 -38.186 4.812 1.00 0.00 H new ATOM 0 HA ASN A 5 45.922 -36.044 3.094 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.441 -38.568 2.858 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.162 -38.347 4.036 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.080 -37.676 0.323 1.00 0.00 H new ATOM 0 HD22 ASN A 5 44.218 -38.878 0.939 1.00 0.00 H new ATOM 72 N GLU A 6 44.245 -36.362 5.922 1.00 0.00 N ATOM 73 CA GLU A 6 43.350 -35.685 6.844 1.00 0.00 C ATOM 74 C GLU A 6 43.715 -34.208 6.974 1.00 0.00 C ATOM 75 O GLU A 6 42.934 -33.402 7.477 1.00 0.00 O ATOM 76 CB GLU A 6 43.415 -36.383 8.219 1.00 0.00 C ATOM 77 CG GLU A 6 42.052 -36.322 8.924 1.00 0.00 C ATOM 78 CD GLU A 6 41.690 -34.875 9.242 1.00 0.00 C ATOM 79 OE1 GLU A 6 42.143 -34.381 10.262 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.965 -34.281 8.461 1.00 0.00 O ATOM 0 H GLU A 6 44.590 -37.261 6.257 1.00 0.00 H new ATOM 0 HA GLU A 6 42.332 -35.740 6.457 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.717 -37.422 8.091 1.00 0.00 H new ATOM 0 HB3 GLU A 6 44.173 -35.905 8.840 1.00 0.00 H new ATOM 0 HG2 GLU A 6 41.285 -36.766 8.289 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.083 -36.908 9.843 1.00 0.00 H new ATOM 87 N ILE A 7 44.912 -33.871 6.518 1.00 0.00 N ATOM 88 CA ILE A 7 45.404 -32.499 6.580 1.00 0.00 C ATOM 89 C ILE A 7 45.171 -31.785 5.259 1.00 0.00 C ATOM 90 O ILE A 7 44.266 -30.961 5.132 1.00 0.00 O ATOM 91 CB ILE A 7 46.894 -32.508 6.870 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.139 -33.189 8.219 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.420 -31.071 6.912 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.612 -33.585 8.340 1.00 0.00 C ATOM 0 H ILE A 7 45.566 -34.532 6.098 1.00 0.00 H new ATOM 0 HA ILE A 7 44.865 -31.976 7.371 1.00 0.00 H new ATOM 0 HB ILE A 7 47.417 -33.055 6.085 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.866 -32.516 9.031 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.507 -34.072 8.311 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.490 -31.081 7.120 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.242 -30.590 5.950 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.903 -30.517 7.696 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.781 -34.069 9.302 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.871 -34.274 7.536 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.235 -32.694 8.268 1.00 0.00 H new ATOM 106 N LEU A 8 46.000 -32.117 4.272 1.00 0.00 N ATOM 107 CA LEU A 8 45.880 -31.513 2.953 1.00 0.00 C ATOM 108 C LEU A 8 44.463 -31.699 2.434 1.00 0.00 C ATOM 109 O LEU A 8 44.090 -31.137 1.404 1.00 0.00 O ATOM 110 CB LEU A 8 46.874 -32.164 1.988 1.00 0.00 C ATOM 111 CG LEU A 8 48.314 -31.916 2.481 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.242 -33.012 1.949 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.816 -30.554 1.987 1.00 0.00 C ATOM 0 H LEU A 8 46.756 -32.796 4.362 1.00 0.00 H new ATOM 0 HA LEU A 8 46.101 -30.448 3.026 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.682 -33.235 1.920 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.746 -31.753 0.987 1.00 0.00 H new ATOM 0 HG LEU A 8 48.314 -31.929 3.571 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.258 -32.831 2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.901 -33.983 2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.228 -33.003 0.859 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.834 -30.391 2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.804 -30.535 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.167 -29.766 2.370 1.00 0.00 H new ATOM 125 N ASN A 9 43.689 -32.504 3.163 1.00 0.00 N ATOM 126 CA ASN A 9 42.302 -32.796 2.802 1.00 0.00 C ATOM 127 C ASN A 9 41.647 -31.622 2.074 1.00 0.00 C ATOM 128 O ASN A 9 41.966 -30.463 2.334 1.00 0.00 O ATOM 129 CB ASN A 9 41.490 -33.123 4.059 1.00 0.00 C ATOM 130 CG ASN A 9 41.327 -31.872 4.918 1.00 0.00 C ATOM 131 OD1 ASN A 9 42.107 -31.693 5.948 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 40.466 -31.038 4.642 1.00 0.00 N flip ATOM 0 H ASN A 9 44.003 -32.969 4.015 1.00 0.00 H new ATOM 0 HA ASN A 9 42.314 -33.654 2.129 1.00 0.00 H new ATOM 0 HB2 ASN A 9 40.511 -33.511 3.778 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.990 -33.904 4.632 1.00 0.00 H new ATOM 0 HD21 ASN A 9 39.858 -31.181 3.836 1.00 0.00 H new ATOM 0 HD22 ASN A 9 40.361 -30.204 5.219 1.00 0.00 H new ATOM 139 N HIS A 10 40.724 -31.934 1.168 1.00 0.00 N ATOM 140 CA HIS A 10 40.029 -30.906 0.413 1.00 0.00 C ATOM 141 C HIS A 10 38.932 -31.526 -0.450 1.00 0.00 C ATOM 142 O HIS A 10 37.963 -32.072 0.075 1.00 0.00 O ATOM 143 CB HIS A 10 41.016 -30.145 -0.473 1.00 0.00 C ATOM 144 CG HIS A 10 40.275 -29.145 -1.316 1.00 0.00 C ATOM 145 ND1 HIS A 10 39.196 -28.422 -0.829 1.00 0.00 N ATOM 146 CD2 HIS A 10 40.445 -28.733 -2.615 1.00 0.00 C ATOM 147 CE1 HIS A 10 38.763 -27.622 -1.821 1.00 0.00 C ATOM 148 NE2 HIS A 10 39.490 -27.772 -2.931 1.00 0.00 N ATOM 0 H HIS A 10 40.444 -32.888 0.942 1.00 0.00 H new ATOM 0 HA HIS A 10 39.572 -30.211 1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 10 41.756 -29.637 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 10 41.558 -30.842 -1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 10 41.205 -29.100 -3.289 1.00 0.00 H new ATOM 0 HE1 HIS A 10 37.929 -26.942 -1.730 1.00 0.00 H new ATOM 0 HE2 HIS A 10 39.371 -27.286 -3.820 1.00 0.00 H new HETATM 157 N NH2 A 11 39.035 -31.479 -1.750 1.00 0.00 N TER 160 NH2 A 11