USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 56 hydrogens (0 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 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 28 -2.888 1.695 1.020 1.00 0.00 N ATOM 32 CA LYS A 28 -1.816 2.588 1.428 1.00 0.00 C ATOM 33 C LYS A 28 -0.842 1.830 2.330 1.00 0.00 C ATOM 34 O LYS A 28 0.372 1.999 2.222 1.00 0.00 O ATOM 35 CB LYS A 28 -2.388 3.855 2.067 1.00 0.00 C ATOM 36 CG LYS A 28 -3.303 4.598 1.091 1.00 0.00 C ATOM 37 CD LYS A 28 -2.493 5.510 0.167 1.00 0.00 C ATOM 38 CE LYS A 28 -3.090 6.919 0.130 1.00 0.00 C ATOM 39 NZ LYS A 28 -2.151 7.895 0.727 1.00 0.00 N ATOM 0 HA LYS A 28 -1.250 2.925 0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.946 3.593 2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.573 4.510 2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.866 3.879 0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.030 5.190 1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.460 5.557 0.511 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.475 5.092 -0.839 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.310 7.200 -0.900 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.035 6.935 0.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.571 8.846 0.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.961 7.634 1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.260 7.892 0.191 1.00 0.00 H new ATOM 48 N GLY A 29 -1.410 1.009 3.202 1.00 0.00 N ATOM 49 CA GLY A 29 -0.607 0.224 4.124 1.00 0.00 C ATOM 50 C GLY A 29 0.360 -0.690 3.367 1.00 0.00 C ATOM 51 O GLY A 29 1.298 -1.229 3.953 1.00 0.00 O ATOM 0 H GLY A 29 -2.417 0.871 3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.046 0.889 4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.258 -0.376 4.759 1.00 0.00 H new ATOM 55 N ALA A 30 0.098 -0.836 2.077 1.00 0.00 N ATOM 56 CA ALA A 30 0.933 -1.675 1.234 1.00 0.00 C ATOM 57 C ALA A 30 1.762 -0.789 0.303 1.00 0.00 C ATOM 58 O ALA A 30 2.833 -1.191 -0.151 1.00 0.00 O ATOM 59 CB ALA A 30 0.053 -2.664 0.467 1.00 0.00 C ATOM 0 H ALA A 30 -0.681 -0.388 1.595 1.00 0.00 H new ATOM 0 HA ALA A 30 1.627 -2.258 1.839 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.679 -3.293 -0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.493 -3.289 1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.655 -2.115 -0.154 1.00 0.00 H new ATOM 65 N ILE A 31 1.237 0.399 0.044 1.00 0.00 N ATOM 66 CA ILE A 31 1.915 1.345 -0.825 1.00 0.00 C ATOM 67 C ILE A 31 3.409 1.353 -0.495 1.00 0.00 C ATOM 68 O ILE A 31 4.238 1.630 -1.360 1.00 0.00 O ATOM 69 CB ILE A 31 1.258 2.724 -0.734 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.281 2.943 -1.891 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.312 3.829 -0.656 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.444 1.645 -2.250 1.00 0.00 C ATOM 0 H ILE A 31 0.349 0.728 0.421 1.00 0.00 H new ATOM 0 HA ILE A 31 1.819 1.041 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 31 0.679 2.767 0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.447 3.707 -1.617 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.821 3.315 -2.762 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.818 4.799 -0.592 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.932 3.679 0.228 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.938 3.798 -1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.132 1.829 -3.075 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.285 0.891 -2.547 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.002 1.289 -1.384 1.00 0.00 H new ATOM 83 N ILE A 32 3.708 1.044 0.758 1.00 0.00 N ATOM 84 CA ILE A 32 5.087 1.012 1.213 1.00 0.00 C ATOM 85 C ILE A 32 5.931 0.218 0.215 1.00 0.00 C ATOM 86 O ILE A 32 7.141 0.420 0.119 1.00 0.00 O ATOM 87 CB ILE A 32 5.168 0.480 2.646 1.00 0.00 C ATOM 88 CG1 ILE A 32 5.242 1.629 3.654 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.334 -0.497 2.803 1.00 0.00 C ATOM 90 CD1 ILE A 32 3.872 1.895 4.282 1.00 0.00 C ATOM 0 H ILE A 32 3.018 0.813 1.473 1.00 0.00 H new ATOM 0 HA ILE A 32 5.499 2.021 1.248 1.00 0.00 H new ATOM 0 HB ILE A 32 4.254 -0.074 2.857 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.963 1.387 4.435 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.600 2.531 3.158 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.369 -0.860 3.830 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.197 -1.339 2.125 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.269 0.011 2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.952 2.716 4.995 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.159 2.160 3.501 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.528 0.999 4.798 1.00 0.00 H new ATOM 101 N GLY A 33 5.260 -0.669 -0.506 1.00 0.00 N ATOM 102 CA GLY A 33 5.932 -1.494 -1.494 1.00 0.00 C ATOM 103 C GLY A 33 6.499 -0.639 -2.629 1.00 0.00 C ATOM 104 O GLY A 33 7.181 -1.151 -3.515 1.00 0.00 O ATOM 0 H GLY A 33 4.257 -0.834 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.737 -2.054 -1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.232 -2.225 -1.899 1.00 0.00 H new ATOM 108 N LEU A 34 6.196 0.649 -2.564 1.00 0.00 N ATOM 109 CA LEU A 34 6.667 1.580 -3.575 1.00 0.00 C ATOM 110 C LEU A 34 6.164 2.986 -3.241 1.00 0.00 C ATOM 111 O LEU A 34 5.675 3.699 -4.116 1.00 0.00 O ATOM 112 CB LEU A 34 6.269 1.101 -4.972 1.00 0.00 C ATOM 113 CG LEU A 34 6.460 2.108 -6.107 1.00 0.00 C ATOM 114 CD1 LEU A 34 7.316 1.516 -7.228 1.00 0.00 C ATOM 115 CD2 LEU A 34 5.113 2.617 -6.623 1.00 0.00 C ATOM 0 H LEU A 34 5.630 1.070 -1.827 1.00 0.00 H new ATOM 0 HA LEU A 34 7.756 1.622 -3.576 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.847 0.207 -5.206 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.220 0.806 -4.948 1.00 0.00 H new ATOM 0 HG LEU A 34 6.999 2.969 -5.711 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.436 2.253 -8.022 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.295 1.245 -6.834 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.828 0.628 -7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.279 3.331 -7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.526 1.778 -6.996 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.573 3.105 -5.811 1.00 0.00 H new ATOM 126 N MET A 35 6.301 3.343 -1.973 1.00 0.00 N ATOM 127 CA MET A 35 5.867 4.651 -1.512 1.00 0.00 C ATOM 128 C MET A 35 6.521 5.766 -2.332 1.00 0.00 C ATOM 129 O MET A 35 6.551 6.919 -1.905 1.00 0.00 O ATOM 130 CB MET A 35 6.233 4.820 -0.037 1.00 0.00 C ATOM 131 CG MET A 35 7.751 4.880 0.149 1.00 0.00 C ATOM 132 SD MET A 35 8.223 3.972 1.612 1.00 0.00 S ATOM 133 CE MET A 35 8.488 5.325 2.745 1.00 0.00 C ATOM 0 H MET A 35 6.707 2.749 -1.250 1.00 0.00 H new ATOM 0 HA MET A 35 4.786 4.720 -1.637 1.00 0.00 H new ATOM 0 HB2 MET A 35 5.779 5.732 0.352 1.00 0.00 H new ATOM 0 HB3 MET A 35 5.825 3.990 0.540 1.00 0.00 H new ATOM 0 HG2 MET A 35 8.250 4.462 -0.725 1.00 0.00 H new ATOM 0 HG3 MET A 35 8.075 5.917 0.235 1.00 0.00 H new ATOM 0 HE1 MET A 35 8.791 4.933 3.716 1.00 0.00 H new ATOM 0 HE2 MET A 35 9.271 5.977 2.357 1.00 0.00 H new ATOM 0 HE3 MET A 35 7.564 5.893 2.856 1.00 0.00 H new