USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=0 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= -0.0714 K(o=-0.071,f=-1.1!) USER MOD Single : A 9 ASN : amide:sc= -0.735 K(o=-0.73,f=-3.6!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 44.993 -41.218 3.685 1.00 0.00 C HETATM 2 O ACE A 1 43.896 -40.680 3.535 1.00 0.00 O HETATM 3 CH3 ACE A 1 45.848 -41.595 2.480 1.00 0.00 C HETATM 0 H1 ACE A 1 46.802 -41.071 2.533 1.00 0.00 H new HETATM 0 H2 ACE A 1 46.024 -42.671 2.481 1.00 0.00 H new HETATM 0 H3 ACE A 1 45.329 -41.314 1.564 1.00 0.00 H new ATOM 7 N VAL A 2 45.500 -41.507 4.881 1.00 0.00 N ATOM 8 CA VAL A 2 44.791 -41.206 6.108 1.00 0.00 C ATOM 9 C VAL A 2 45.781 -40.957 7.237 1.00 0.00 C ATOM 10 O VAL A 2 45.442 -41.058 8.416 1.00 0.00 O ATOM 11 CB VAL A 2 43.886 -42.371 6.472 1.00 0.00 C ATOM 12 CG1 VAL A 2 42.824 -42.551 5.385 1.00 0.00 C ATOM 13 CG2 VAL A 2 44.725 -43.645 6.583 1.00 0.00 C ATOM 0 H VAL A 2 46.407 -41.953 5.020 1.00 0.00 H new ATOM 0 HA VAL A 2 44.189 -40.309 5.959 1.00 0.00 H new ATOM 0 HB VAL A 2 43.397 -42.171 7.425 1.00 0.00 H new ATOM 0 HG11 VAL A 2 42.175 -43.387 5.646 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.229 -41.641 5.303 1.00 0.00 H new ATOM 0 HG13 VAL A 2 43.311 -42.754 4.431 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.080 -44.484 6.844 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.211 -43.845 5.628 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.483 -43.516 7.356 1.00 0.00 H new ATOM 23 N LEU A 3 47.008 -40.630 6.855 1.00 0.00 N ATOM 24 CA LEU A 3 48.080 -40.356 7.817 1.00 0.00 C ATOM 25 C LEU A 3 48.586 -38.938 7.613 1.00 0.00 C ATOM 26 O LEU A 3 49.388 -38.423 8.391 1.00 0.00 O ATOM 27 CB LEU A 3 49.229 -41.345 7.606 1.00 0.00 C ATOM 28 CG LEU A 3 48.711 -42.786 7.770 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.633 -43.757 7.026 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.678 -43.169 9.256 1.00 0.00 C ATOM 0 H LEU A 3 47.292 -40.546 5.879 1.00 0.00 H new ATOM 0 HA LEU A 3 47.695 -40.466 8.831 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.657 -41.213 6.612 1.00 0.00 H new ATOM 0 HB3 LEU A 3 50.025 -41.151 8.324 1.00 0.00 H new ATOM 0 HG LEU A 3 47.704 -42.843 7.357 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.262 -44.775 7.145 1.00 0.00 H new ATOM 0 HD12 LEU A 3 49.653 -43.500 5.967 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.641 -43.688 7.436 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.310 -44.190 9.361 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.683 -43.101 9.672 1.00 0.00 H new ATOM 0 HD23 LEU A 3 48.017 -42.488 9.793 1.00 0.00 H new ATOM 42 N VAL A 4 48.094 -38.325 6.548 1.00 0.00 N ATOM 43 CA VAL A 4 48.467 -36.961 6.200 1.00 0.00 C ATOM 44 C VAL A 4 47.355 -36.341 5.365 1.00 0.00 C ATOM 45 O VAL A 4 47.100 -35.139 5.426 1.00 0.00 O ATOM 46 CB VAL A 4 49.793 -36.973 5.420 1.00 0.00 C ATOM 47 CG1 VAL A 4 49.789 -38.138 4.430 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.975 -35.658 4.652 1.00 0.00 C ATOM 0 H VAL A 4 47.430 -38.754 5.904 1.00 0.00 H new ATOM 0 HA VAL A 4 48.605 -36.367 7.103 1.00 0.00 H new ATOM 0 HB VAL A 4 50.615 -37.087 6.127 1.00 0.00 H new ATOM 0 HG11 VAL A 4 50.728 -38.148 3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 4 49.678 -39.077 4.973 1.00 0.00 H new ATOM 0 HG13 VAL A 4 48.958 -38.021 3.734 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.918 -35.683 4.106 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.152 -35.530 3.949 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.985 -34.825 5.355 1.00 0.00 H new ATOM 58 N ASN A 5 46.698 -37.182 4.590 1.00 0.00 N ATOM 59 CA ASN A 5 45.610 -36.735 3.742 1.00 0.00 C ATOM 60 C ASN A 5 44.631 -35.880 4.540 1.00 0.00 C ATOM 61 O ASN A 5 44.151 -34.856 4.057 1.00 0.00 O ATOM 62 CB ASN A 5 44.877 -37.943 3.158 1.00 0.00 C ATOM 63 CG ASN A 5 44.013 -37.513 1.976 1.00 0.00 C ATOM 64 OD1 ASN A 5 44.418 -36.653 1.193 1.00 0.00 O ATOM 65 ND2 ASN A 5 42.843 -38.062 1.800 1.00 0.00 N ATOM 0 H ASN A 5 46.899 -38.180 4.530 1.00 0.00 H new ATOM 0 HA ASN A 5 46.024 -36.135 2.932 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.598 -38.695 2.837 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.254 -38.405 3.924 1.00 0.00 H new ATOM 0 HD21 ASN A 5 42.260 -37.779 1.012 1.00 0.00 H new ATOM 0 HD22 ASN A 5 42.511 -38.774 2.450 1.00 0.00 H new ATOM 72 N GLU A 6 44.335 -36.317 5.762 1.00 0.00 N ATOM 73 CA GLU A 6 43.409 -35.608 6.624 1.00 0.00 C ATOM 74 C GLU A 6 43.745 -34.127 6.690 1.00 0.00 C ATOM 75 O GLU A 6 42.873 -33.285 6.899 1.00 0.00 O ATOM 76 CB GLU A 6 43.446 -36.207 8.030 1.00 0.00 C ATOM 77 CG GLU A 6 42.211 -35.758 8.816 1.00 0.00 C ATOM 78 CD GLU A 6 40.979 -36.508 8.323 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.995 -37.727 8.364 1.00 0.00 O ATOM 80 OE2 GLU A 6 40.036 -35.852 7.912 1.00 0.00 O ATOM 0 H GLU A 6 44.728 -37.163 6.174 1.00 0.00 H new ATOM 0 HA GLU A 6 42.408 -35.714 6.206 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.476 -37.295 7.971 1.00 0.00 H new ATOM 0 HB3 GLU A 6 44.352 -35.891 8.547 1.00 0.00 H new ATOM 0 HG2 GLU A 6 42.359 -35.944 9.880 1.00 0.00 H new ATOM 0 HG3 GLU A 6 42.065 -34.684 8.698 1.00 0.00 H new ATOM 87 N ILE A 7 45.018 -33.827 6.516 1.00 0.00 N ATOM 88 CA ILE A 7 45.488 -32.448 6.559 1.00 0.00 C ATOM 89 C ILE A 7 45.230 -31.757 5.233 1.00 0.00 C ATOM 90 O ILE A 7 44.325 -30.935 5.108 1.00 0.00 O ATOM 91 CB ILE A 7 46.981 -32.420 6.842 1.00 0.00 C ATOM 92 CG1 ILE A 7 47.257 -33.112 8.181 1.00 0.00 C ATOM 93 CG2 ILE A 7 47.462 -30.969 6.899 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.734 -33.504 8.265 1.00 0.00 C ATOM 0 H ILE A 7 45.749 -34.517 6.343 1.00 0.00 H new ATOM 0 HA ILE A 7 44.948 -31.927 7.350 1.00 0.00 H new ATOM 0 HB ILE A 7 47.515 -32.944 6.049 1.00 0.00 H new ATOM 0 HG12 ILE A 7 47.000 -32.446 9.005 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.630 -33.998 8.280 1.00 0.00 H new ATOM 0 HG21 ILE A 7 48.533 -30.948 7.102 1.00 0.00 H new ATOM 0 HG22 ILE A 7 47.264 -30.482 5.944 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.932 -30.441 7.692 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.926 -33.996 9.219 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.976 -34.186 7.450 1.00 0.00 H new ATOM 0 HD13 ILE A 7 49.353 -32.610 8.187 1.00 0.00 H new ATOM 106 N LEU A 8 46.037 -32.114 4.237 1.00 0.00 N ATOM 107 CA LEU A 8 45.888 -31.536 2.909 1.00 0.00 C ATOM 108 C LEU A 8 44.460 -31.739 2.430 1.00 0.00 C ATOM 109 O LEU A 8 44.048 -31.189 1.409 1.00 0.00 O ATOM 110 CB LEU A 8 46.864 -32.202 1.934 1.00 0.00 C ATOM 111 CG LEU A 8 48.313 -31.915 2.372 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.241 -33.010 1.837 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.776 -30.558 1.823 1.00 0.00 C ATOM 0 H LEU A 8 46.792 -32.794 4.325 1.00 0.00 H new ATOM 0 HA LEU A 8 46.109 -30.470 2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.688 -33.277 1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.698 -31.826 0.924 1.00 0.00 H new ATOM 0 HG LEU A 8 48.349 -31.896 3.461 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.265 -32.804 2.149 1.00 0.00 H new ATOM 0 HD12 LEU A 8 48.929 -33.977 2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.190 -33.030 0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.801 -30.368 2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.729 -30.571 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 8 48.126 -29.770 2.205 1.00 0.00 H new ATOM 125 N ASN A 9 43.721 -32.547 3.190 1.00 0.00 N ATOM 126 CA ASN A 9 42.328 -32.857 2.876 1.00 0.00 C ATOM 127 C ASN A 9 41.629 -31.681 2.190 1.00 0.00 C ATOM 128 O ASN A 9 41.925 -30.521 2.475 1.00 0.00 O ATOM 129 CB ASN A 9 41.573 -33.209 4.160 1.00 0.00 C ATOM 130 CG ASN A 9 40.101 -33.460 3.849 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.767 -33.953 2.772 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.194 -33.148 4.736 1.00 0.00 N ATOM 0 H ASN A 9 44.068 -33.002 4.034 1.00 0.00 H new ATOM 0 HA ASN A 9 42.324 -33.705 2.192 1.00 0.00 H new ATOM 0 HB2 ASN A 9 42.012 -34.095 4.618 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.667 -32.397 4.881 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.207 -33.313 4.536 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.472 -32.739 5.628 1.00 0.00 H new ATOM 139 N HIS A 10 40.702 -31.994 1.291 1.00 0.00 N ATOM 140 CA HIS A 10 39.966 -30.965 0.576 1.00 0.00 C ATOM 141 C HIS A 10 38.869 -31.591 -0.282 1.00 0.00 C ATOM 142 O HIS A 10 39.156 -32.404 -1.161 1.00 0.00 O ATOM 143 CB HIS A 10 40.917 -30.159 -0.309 1.00 0.00 C ATOM 144 CG HIS A 10 40.135 -29.149 -1.102 1.00 0.00 C ATOM 145 ND1 HIS A 10 39.342 -28.186 -0.495 1.00 0.00 N ATOM 146 CD2 HIS A 10 40.012 -28.937 -2.453 1.00 0.00 C ATOM 147 CE1 HIS A 10 38.783 -27.446 -1.471 1.00 0.00 C ATOM 148 NE2 HIS A 10 39.159 -27.861 -2.684 1.00 0.00 N ATOM 0 H HIS A 10 40.445 -32.949 1.043 1.00 0.00 H new ATOM 0 HA HIS A 10 39.505 -30.300 1.306 1.00 0.00 H new ATOM 0 HB2 HIS A 10 41.663 -29.655 0.306 1.00 0.00 H new ATOM 0 HB3 HIS A 10 41.456 -30.826 -0.982 1.00 0.00 H new ATOM 0 HD2 HIS A 10 40.503 -29.517 -3.220 1.00 0.00 H new ATOM 0 HE1 HIS A 10 38.112 -26.618 -1.295 1.00 0.00 H new ATOM 0 HE2 HIS A 10 38.881 -27.473 -3.585 1.00 0.00 H new HETATM 157 N NH2 A 11 37.623 -31.259 -0.078 1.00 0.00 N TER 160 NH2 A 11