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= -0.545 K(o=-0.54,f=-2!) USER MOD Single : A 9 ASN : amide:sc= -0.513 K(o=-0.51,f=-1.9) USER MOD Single : A 10 HIS : no HD1:sc= -0.318 X(o=-0.32,f=-0.54) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 47.227 -42.354 4.981 1.00 0.00 C HETATM 2 O ACE A 1 47.615 -42.949 5.974 1.00 0.00 O HETATM 3 CH3 ACE A 1 48.038 -42.401 3.688 1.00 0.00 C HETATM 0 H1 ACE A 1 47.431 -42.836 2.894 1.00 0.00 H new HETATM 0 H2 ACE A 1 48.334 -41.390 3.407 1.00 0.00 H new HETATM 0 H3 ACE A 1 48.929 -43.011 3.839 1.00 0.00 H new ATOM 7 N VAL A 2 46.106 -41.638 4.934 1.00 0.00 N ATOM 8 CA VAL A 2 45.203 -41.477 6.068 1.00 0.00 C ATOM 9 C VAL A 2 45.950 -41.086 7.338 1.00 0.00 C ATOM 10 O VAL A 2 45.452 -41.261 8.449 1.00 0.00 O ATOM 11 CB VAL A 2 44.359 -42.739 6.273 1.00 0.00 C ATOM 12 CG1 VAL A 2 43.634 -43.069 4.968 1.00 0.00 C ATOM 13 CG2 VAL A 2 45.227 -43.937 6.680 1.00 0.00 C ATOM 0 H VAL A 2 45.796 -41.147 4.095 1.00 0.00 H new ATOM 0 HA VAL A 2 44.526 -40.655 5.838 1.00 0.00 H new ATOM 0 HB VAL A 2 43.646 -42.547 7.075 1.00 0.00 H new ATOM 0 HG11 VAL A 2 43.030 -43.966 5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.988 -42.236 4.690 1.00 0.00 H new ATOM 0 HG13 VAL A 2 44.366 -43.240 4.179 1.00 0.00 H new ATOM 0 HG21 VAL A 2 44.595 -44.814 6.817 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.961 -44.137 5.899 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.743 -43.712 7.614 1.00 0.00 H new ATOM 23 N LEU A 3 47.140 -40.529 7.147 1.00 0.00 N ATOM 24 CA LEU A 3 47.980 -40.069 8.260 1.00 0.00 C ATOM 25 C LEU A 3 48.405 -38.636 8.000 1.00 0.00 C ATOM 26 O LEU A 3 49.031 -37.988 8.840 1.00 0.00 O ATOM 27 CB LEU A 3 49.222 -40.954 8.371 1.00 0.00 C ATOM 28 CG LEU A 3 48.793 -42.402 8.661 1.00 0.00 C ATOM 29 CD1 LEU A 3 49.869 -43.374 8.168 1.00 0.00 C ATOM 30 CD2 LEU A 3 48.589 -42.603 10.169 1.00 0.00 C ATOM 0 H LEU A 3 47.553 -40.382 6.226 1.00 0.00 H new ATOM 0 HA LEU A 3 47.415 -40.126 9.190 1.00 0.00 H new ATOM 0 HB2 LEU A 3 49.796 -40.912 7.445 1.00 0.00 H new ATOM 0 HB3 LEU A 3 49.872 -40.589 9.166 1.00 0.00 H new ATOM 0 HG LEU A 3 47.856 -42.596 8.140 1.00 0.00 H new ATOM 0 HD11 LEU A 3 49.558 -44.398 8.377 1.00 0.00 H new ATOM 0 HD12 LEU A 3 50.008 -43.249 7.094 1.00 0.00 H new ATOM 0 HD13 LEU A 3 50.808 -43.168 8.682 1.00 0.00 H new ATOM 0 HD21 LEU A 3 48.285 -43.632 10.361 1.00 0.00 H new ATOM 0 HD22 LEU A 3 49.522 -42.396 10.693 1.00 0.00 H new ATOM 0 HD23 LEU A 3 47.814 -41.924 10.525 1.00 0.00 H new ATOM 42 N VAL A 4 48.049 -38.159 6.818 1.00 0.00 N ATOM 43 CA VAL A 4 48.373 -36.801 6.398 1.00 0.00 C ATOM 44 C VAL A 4 47.302 -36.304 5.439 1.00 0.00 C ATOM 45 O VAL A 4 46.951 -35.123 5.424 1.00 0.00 O ATOM 46 CB VAL A 4 49.753 -36.787 5.720 1.00 0.00 C ATOM 47 CG1 VAL A 4 49.863 -37.978 4.767 1.00 0.00 C ATOM 48 CG2 VAL A 4 49.941 -35.486 4.930 1.00 0.00 C ATOM 0 H VAL A 4 47.530 -38.697 6.124 1.00 0.00 H new ATOM 0 HA VAL A 4 48.405 -36.142 7.265 1.00 0.00 H new ATOM 0 HB VAL A 4 50.525 -36.853 6.486 1.00 0.00 H new ATOM 0 HG11 VAL A 4 50.841 -37.970 4.285 1.00 0.00 H new ATOM 0 HG12 VAL A 4 49.743 -38.905 5.328 1.00 0.00 H new ATOM 0 HG13 VAL A 4 49.084 -37.910 4.008 1.00 0.00 H new ATOM 0 HG21 VAL A 4 50.922 -35.488 4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 4 49.167 -35.409 4.166 1.00 0.00 H new ATOM 0 HG23 VAL A 4 49.868 -34.635 5.607 1.00 0.00 H new ATOM 58 N ASN A 5 46.790 -37.221 4.642 1.00 0.00 N ATOM 59 CA ASN A 5 45.756 -36.895 3.678 1.00 0.00 C ATOM 60 C ASN A 5 44.655 -36.069 4.336 1.00 0.00 C ATOM 61 O ASN A 5 44.159 -35.103 3.757 1.00 0.00 O ATOM 62 CB ASN A 5 45.160 -38.178 3.103 1.00 0.00 C ATOM 63 CG ASN A 5 44.309 -37.855 1.878 1.00 0.00 C ATOM 64 OD1 ASN A 5 43.421 -37.006 1.944 1.00 0.00 O ATOM 65 ND2 ASN A 5 44.531 -38.487 0.756 1.00 0.00 N ATOM 0 H ASN A 5 47.074 -38.201 4.643 1.00 0.00 H new ATOM 0 HA ASN A 5 46.202 -36.310 2.874 1.00 0.00 H new ATOM 0 HB2 ASN A 5 45.958 -38.869 2.830 1.00 0.00 H new ATOM 0 HB3 ASN A 5 44.551 -38.676 3.858 1.00 0.00 H new ATOM 0 HD21 ASN A 5 43.967 -38.277 -0.068 1.00 0.00 H new ATOM 0 HD22 ASN A 5 45.268 -39.190 0.704 1.00 0.00 H new ATOM 72 N GLU A 6 44.272 -36.467 5.546 1.00 0.00 N ATOM 73 CA GLU A 6 43.226 -35.783 6.281 1.00 0.00 C ATOM 74 C GLU A 6 43.466 -34.280 6.314 1.00 0.00 C ATOM 75 O GLU A 6 42.529 -33.488 6.421 1.00 0.00 O ATOM 76 CB GLU A 6 43.156 -36.327 7.711 1.00 0.00 C ATOM 77 CG GLU A 6 41.812 -35.955 8.343 1.00 0.00 C ATOM 78 CD GLU A 6 40.697 -36.790 7.721 1.00 0.00 C ATOM 79 OE1 GLU A 6 40.767 -38.004 7.818 1.00 0.00 O ATOM 80 OE2 GLU A 6 39.789 -36.202 7.157 1.00 0.00 O ATOM 0 H GLU A 6 44.676 -37.265 6.036 1.00 0.00 H new ATOM 0 HA GLU A 6 42.280 -35.965 5.772 1.00 0.00 H new ATOM 0 HB2 GLU A 6 43.277 -37.410 7.704 1.00 0.00 H new ATOM 0 HB3 GLU A 6 43.973 -35.919 8.306 1.00 0.00 H new ATOM 0 HG2 GLU A 6 41.847 -36.124 9.419 1.00 0.00 H new ATOM 0 HG3 GLU A 6 41.611 -34.894 8.193 1.00 0.00 H new ATOM 87 N ILE A 7 44.728 -33.904 6.224 1.00 0.00 N ATOM 88 CA ILE A 7 45.108 -32.497 6.247 1.00 0.00 C ATOM 89 C ILE A 7 44.940 -31.879 4.870 1.00 0.00 C ATOM 90 O ILE A 7 44.004 -31.121 4.624 1.00 0.00 O ATOM 91 CB ILE A 7 46.561 -32.360 6.669 1.00 0.00 C ATOM 92 CG1 ILE A 7 46.744 -32.977 8.060 1.00 0.00 C ATOM 93 CG2 ILE A 7 46.945 -30.879 6.704 1.00 0.00 C ATOM 94 CD1 ILE A 7 48.229 -33.252 8.312 1.00 0.00 C ATOM 0 H ILE A 7 45.511 -34.551 6.134 1.00 0.00 H new ATOM 0 HA ILE A 7 44.463 -31.981 6.958 1.00 0.00 H new ATOM 0 HB ILE A 7 47.201 -32.879 5.956 1.00 0.00 H new ATOM 0 HG12 ILE A 7 46.355 -32.301 8.822 1.00 0.00 H new ATOM 0 HG13 ILE A 7 46.175 -33.904 8.135 1.00 0.00 H new ATOM 0 HG21 ILE A 7 47.987 -30.780 7.007 1.00 0.00 H new ATOM 0 HG22 ILE A 7 46.812 -30.445 5.713 1.00 0.00 H new ATOM 0 HG23 ILE A 7 46.309 -30.355 7.417 1.00 0.00 H new ATOM 0 HD11 ILE A 7 48.355 -33.691 9.302 1.00 0.00 H new ATOM 0 HD12 ILE A 7 48.604 -33.944 7.558 1.00 0.00 H new ATOM 0 HD13 ILE A 7 48.787 -32.317 8.256 1.00 0.00 H new ATOM 106 N LEU A 8 45.858 -32.226 3.972 1.00 0.00 N ATOM 107 CA LEU A 8 45.802 -31.713 2.610 1.00 0.00 C ATOM 108 C LEU A 8 44.444 -32.027 2.009 1.00 0.00 C ATOM 109 O LEU A 8 44.101 -31.548 0.928 1.00 0.00 O ATOM 110 CB LEU A 8 46.905 -32.354 1.762 1.00 0.00 C ATOM 111 CG LEU A 8 48.286 -31.968 2.324 1.00 0.00 C ATOM 112 CD1 LEU A 8 49.324 -33.021 1.924 1.00 0.00 C ATOM 113 CD2 LEU A 8 48.724 -30.604 1.769 1.00 0.00 C ATOM 0 H LEU A 8 46.640 -32.853 4.161 1.00 0.00 H new ATOM 0 HA LEU A 8 45.952 -30.634 2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 8 46.792 -33.438 1.762 1.00 0.00 H new ATOM 0 HB3 LEU A 8 46.818 -32.024 0.727 1.00 0.00 H new ATOM 0 HG LEU A 8 48.213 -31.913 3.410 1.00 0.00 H new ATOM 0 HD11 LEU A 8 50.298 -32.742 2.325 1.00 0.00 H new ATOM 0 HD12 LEU A 8 49.031 -33.991 2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 8 49.382 -33.080 0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 8 49.702 -30.343 2.174 1.00 0.00 H new ATOM 0 HD22 LEU A 8 48.784 -30.656 0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 8 47.998 -29.844 2.057 1.00 0.00 H new ATOM 125 N ASN A 9 43.682 -32.846 2.732 1.00 0.00 N ATOM 126 CA ASN A 9 42.347 -33.256 2.302 1.00 0.00 C ATOM 127 C ASN A 9 41.649 -32.154 1.504 1.00 0.00 C ATOM 128 O ASN A 9 41.751 -32.104 0.278 1.00 0.00 O ATOM 129 CB ASN A 9 41.492 -33.609 3.524 1.00 0.00 C ATOM 130 CG ASN A 9 40.074 -33.962 3.086 1.00 0.00 C ATOM 131 OD1 ASN A 9 39.851 -34.315 1.927 1.00 0.00 O ATOM 132 ND2 ASN A 9 39.098 -33.886 3.946 1.00 0.00 N ATOM 0 H ASN A 9 43.970 -33.242 3.627 1.00 0.00 H new ATOM 0 HA ASN A 9 42.461 -34.128 1.658 1.00 0.00 H new ATOM 0 HB2 ASN A 9 41.936 -34.449 4.058 1.00 0.00 H new ATOM 0 HB3 ASN A 9 41.468 -32.768 4.217 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.147 -34.119 3.660 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.285 -33.594 4.905 1.00 0.00 H new ATOM 139 N HIS A 10 40.943 -31.276 2.210 1.00 0.00 N ATOM 140 CA HIS A 10 40.231 -30.180 1.566 1.00 0.00 C ATOM 141 C HIS A 10 41.080 -29.549 0.467 1.00 0.00 C ATOM 142 O HIS A 10 41.056 -30.003 -0.677 1.00 0.00 O ATOM 143 CB HIS A 10 39.864 -29.119 2.605 1.00 0.00 C ATOM 144 CG HIS A 10 39.185 -27.961 1.927 1.00 0.00 C ATOM 145 ND1 HIS A 10 38.273 -28.137 0.898 1.00 0.00 N ATOM 146 CD2 HIS A 10 39.275 -26.604 2.120 1.00 0.00 C ATOM 147 CE1 HIS A 10 37.854 -26.917 0.514 1.00 0.00 C ATOM 148 NE2 HIS A 10 38.433 -25.947 1.227 1.00 0.00 N ATOM 0 H HIS A 10 40.849 -31.303 3.225 1.00 0.00 H new ATOM 0 HA HIS A 10 39.323 -30.580 1.114 1.00 0.00 H new ATOM 0 HB2 HIS A 10 39.206 -29.548 3.360 1.00 0.00 H new ATOM 0 HB3 HIS A 10 40.761 -28.776 3.121 1.00 0.00 H new ATOM 0 HD2 HIS A 10 39.903 -26.120 2.853 1.00 0.00 H new ATOM 0 HE1 HIS A 10 37.137 -26.743 -0.275 1.00 0.00 H new ATOM 0 HE2 HIS A 10 38.289 -24.941 1.137 1.00 0.00 H new HETATM 157 N NH2 A 11 41.835 -28.520 0.745 1.00 0.00 N TER 160 NH2 A 11