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 -2.552 1.844 2.124 1.00 0.00 N ATOM 32 CA LYS A 28 -1.349 2.623 2.357 1.00 0.00 C ATOM 33 C LYS A 28 -0.246 1.704 2.888 1.00 0.00 C ATOM 34 O LYS A 28 0.926 1.879 2.557 1.00 0.00 O ATOM 35 CB LYS A 28 -1.649 3.813 3.270 1.00 0.00 C ATOM 36 CG LYS A 28 -2.659 4.762 2.620 1.00 0.00 C ATOM 37 CD LYS A 28 -1.982 5.651 1.574 1.00 0.00 C ATOM 38 CE LYS A 28 -2.334 7.123 1.796 1.00 0.00 C ATOM 39 NZ LYS A 28 -1.224 7.824 2.480 1.00 0.00 N ATOM 0 HA LYS A 28 -0.986 3.051 1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.041 3.456 4.222 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.726 4.351 3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.456 4.185 2.151 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.124 5.384 3.385 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.901 5.520 1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.293 5.345 0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.540 7.602 0.839 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.243 7.200 2.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.479 8.822 2.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.047 7.377 3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.365 7.767 1.896 1.00 0.00 H new ATOM 48 N GLY A 29 -0.661 0.745 3.702 1.00 0.00 N ATOM 49 CA GLY A 29 0.276 -0.202 4.281 1.00 0.00 C ATOM 50 C GLY A 29 1.080 -0.915 3.191 1.00 0.00 C ATOM 51 O GLY A 29 2.294 -1.075 3.314 1.00 0.00 O ATOM 0 H GLY A 29 -1.634 0.603 3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.955 0.319 4.956 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.265 -0.936 4.877 1.00 0.00 H new ATOM 55 N ALA A 30 0.371 -1.325 2.150 1.00 0.00 N ATOM 56 CA ALA A 30 1.002 -2.017 1.040 1.00 0.00 C ATOM 57 C ALA A 30 1.601 -0.989 0.077 1.00 0.00 C ATOM 58 O ALA A 30 2.589 -1.268 -0.599 1.00 0.00 O ATOM 59 CB ALA A 30 -0.020 -2.928 0.357 1.00 0.00 C ATOM 0 H ALA A 30 -0.635 -1.191 2.052 1.00 0.00 H new ATOM 0 HA ALA A 30 1.815 -2.649 1.396 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.454 -3.447 -0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.393 -3.659 1.075 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.851 -2.328 -0.015 1.00 0.00 H new ATOM 65 N ILE A 31 0.977 0.180 0.048 1.00 0.00 N ATOM 66 CA ILE A 31 1.436 1.251 -0.819 1.00 0.00 C ATOM 67 C ILE A 31 2.954 1.390 -0.692 1.00 0.00 C ATOM 68 O ILE A 31 3.618 1.863 -1.613 1.00 0.00 O ATOM 69 CB ILE A 31 0.673 2.544 -0.525 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.807 2.401 -0.883 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.321 3.737 -1.230 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.978 1.734 -2.249 1.00 0.00 C ATOM 0 H ILE A 31 0.158 0.408 0.611 1.00 0.00 H new ATOM 0 HA ILE A 31 1.224 1.014 -1.861 1.00 0.00 H new ATOM 0 HB ILE A 31 0.728 2.736 0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.314 1.811 -0.120 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.279 3.383 -0.892 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.758 4.643 -1.004 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.348 3.851 -0.882 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.319 3.568 -2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.040 1.644 -2.480 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.491 2.339 -3.013 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.526 0.742 -2.229 1.00 0.00 H new ATOM 83 N ILE A 32 3.460 0.970 0.458 1.00 0.00 N ATOM 84 CA ILE A 32 4.888 1.042 0.718 1.00 0.00 C ATOM 85 C ILE A 32 5.643 0.329 -0.405 1.00 0.00 C ATOM 86 O ILE A 32 6.836 0.557 -0.598 1.00 0.00 O ATOM 87 CB ILE A 32 5.206 0.500 2.114 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.705 1.455 3.200 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.699 0.201 2.259 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.517 1.296 4.487 1.00 0.00 C ATOM 0 H ILE A 32 2.907 0.579 1.220 1.00 0.00 H new ATOM 0 HA ILE A 32 5.223 2.079 0.719 1.00 0.00 H new ATOM 0 HB ILE A 32 4.675 -0.443 2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.776 2.483 2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.652 1.260 3.404 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.898 -0.183 3.260 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.994 -0.543 1.520 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.270 1.116 2.101 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.141 1.986 5.242 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.424 0.273 4.852 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.565 1.516 4.285 1.00 0.00 H new ATOM 101 N GLY A 33 4.918 -0.522 -1.116 1.00 0.00 N ATOM 102 CA GLY A 33 5.504 -1.270 -2.215 1.00 0.00 C ATOM 103 C GLY A 33 6.148 -0.330 -3.237 1.00 0.00 C ATOM 104 O GLY A 33 6.899 -0.772 -4.103 1.00 0.00 O ATOM 0 H GLY A 33 3.929 -0.710 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.253 -1.962 -1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.735 -1.870 -2.702 1.00 0.00 H new ATOM 108 N LEU A 34 5.829 0.948 -3.099 1.00 0.00 N ATOM 109 CA LEU A 34 6.366 1.955 -4.000 1.00 0.00 C ATOM 110 C LEU A 34 6.210 3.337 -3.363 1.00 0.00 C ATOM 111 O LEU A 34 5.808 4.289 -4.030 1.00 0.00 O ATOM 112 CB LEU A 34 5.721 1.836 -5.381 1.00 0.00 C ATOM 113 CG LEU A 34 6.637 2.112 -6.575 1.00 0.00 C ATOM 114 CD1 LEU A 34 6.918 0.827 -7.357 1.00 0.00 C ATOM 115 CD2 LEU A 34 6.059 3.212 -7.468 1.00 0.00 C ATOM 0 H LEU A 34 5.206 1.310 -2.377 1.00 0.00 H new ATOM 0 HA LEU A 34 7.433 1.796 -4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.315 0.830 -5.485 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.879 2.526 -5.427 1.00 0.00 H new ATOM 0 HG LEU A 34 7.592 2.475 -6.196 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.571 1.050 -8.201 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.404 0.102 -6.704 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.979 0.412 -7.725 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.730 3.388 -8.309 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.083 2.902 -7.841 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.952 4.130 -6.891 1.00 0.00 H new ATOM 126 N MET A 35 6.537 3.403 -2.081 1.00 0.00 N ATOM 127 CA MET A 35 6.438 4.654 -1.348 1.00 0.00 C ATOM 128 C MET A 35 6.881 5.835 -2.214 1.00 0.00 C ATOM 129 O MET A 35 6.364 6.942 -2.072 1.00 0.00 O ATOM 130 CB MET A 35 7.315 4.583 -0.096 1.00 0.00 C ATOM 131 CG MET A 35 6.568 5.117 1.128 1.00 0.00 C ATOM 132 SD MET A 35 7.651 5.129 2.547 1.00 0.00 S ATOM 133 CE MET A 35 6.463 5.450 3.841 1.00 0.00 C ATOM 0 H MET A 35 6.871 2.611 -1.531 1.00 0.00 H new ATOM 0 HA MET A 35 5.396 4.805 -1.066 1.00 0.00 H new ATOM 0 HB2 MET A 35 7.620 3.551 0.081 1.00 0.00 H new ATOM 0 HB3 MET A 35 8.225 5.162 -0.252 1.00 0.00 H new ATOM 0 HG2 MET A 35 6.203 6.125 0.930 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.696 4.496 1.331 1.00 0.00 H new ATOM 0 HE1 MET A 35 6.974 5.490 4.803 1.00 0.00 H new ATOM 0 HE2 MET A 35 5.969 6.403 3.653 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.720 4.653 3.858 1.00 0.00 H new