USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 84 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0218) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -116:sc= -0.0177 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.363 3.871 1.659 1.00 0.00 N ATOM 2 CA ALA A 1 -2.259 4.323 2.709 1.00 0.00 C ATOM 3 C ALA A 1 -3.478 3.399 2.766 1.00 0.00 C ATOM 4 O ALA A 1 -3.425 2.333 3.379 1.00 0.00 O ATOM 5 CB ALA A 1 -2.646 5.782 2.458 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.533 4.497 1.617 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.054 2.899 1.861 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.860 3.893 0.745 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.765 4.279 3.680 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.318 6.121 3.246 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.749 6.401 2.455 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.147 5.865 1.493 1.00 0.00 H new ATOM 11 N LYS A 2 -4.547 3.841 2.120 1.00 0.00 N ATOM 12 CA LYS A 2 -5.776 3.067 2.089 1.00 0.00 C ATOM 13 C LYS A 2 -5.532 1.760 1.333 1.00 0.00 C ATOM 14 O LYS A 2 -6.366 0.855 1.362 1.00 0.00 O ATOM 15 CB LYS A 2 -6.922 3.904 1.517 1.00 0.00 C ATOM 16 CG LYS A 2 -7.708 4.592 2.635 1.00 0.00 C ATOM 17 CD LYS A 2 -7.950 6.066 2.306 1.00 0.00 C ATOM 18 CE LYS A 2 -8.708 6.764 3.438 1.00 0.00 C ATOM 19 NZ LYS A 2 -10.043 7.203 2.975 1.00 0.00 N ATOM 0 H LYS A 2 -4.587 4.726 1.614 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.082 2.798 3.100 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.524 4.653 0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.589 3.266 0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.663 4.086 2.778 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.160 4.510 3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.996 6.566 2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.518 6.147 1.379 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.815 6.085 4.284 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.138 7.624 3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.543 7.674 3.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.934 7.867 2.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.591 6.376 2.662 1.00 0.00 H new ATOM 32 N PHE A 3 -4.385 1.701 0.673 1.00 0.00 N ATOM 33 CA PHE A 3 -4.021 0.519 -0.091 1.00 0.00 C ATOM 34 C PHE A 3 -3.586 -0.619 0.835 1.00 0.00 C ATOM 35 O PHE A 3 -3.709 -1.791 0.483 1.00 0.00 O ATOM 36 CB PHE A 3 -2.843 0.910 -0.986 1.00 0.00 C ATOM 37 CG PHE A 3 -3.255 1.414 -2.371 1.00 0.00 C ATOM 38 CD1 PHE A 3 -3.943 0.597 -3.215 1.00 0.00 C ATOM 39 CD2 PHE A 3 -2.934 2.677 -2.759 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.325 1.065 -4.500 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.316 3.144 -4.044 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.003 2.328 -4.887 1.00 0.00 C ATOM 0 H PHE A 3 -3.695 2.452 0.651 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.876 0.173 -0.672 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.262 1.685 -0.486 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.188 0.047 -1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.198 -0.406 -2.907 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.388 3.325 -2.089 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.871 0.418 -5.170 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.061 4.147 -4.352 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.293 2.683 -5.865 1.00 0.00 H new ATOM 52 N ASP A 4 -3.086 -0.234 1.999 1.00 0.00 N ATOM 53 CA ASP A 4 -2.633 -1.207 2.978 1.00 0.00 C ATOM 54 C ASP A 4 -3.823 -1.672 3.819 1.00 0.00 C ATOM 55 O ASP A 4 -3.786 -2.749 4.412 1.00 0.00 O ATOM 56 CB ASP A 4 -1.596 -0.596 3.923 1.00 0.00 C ATOM 57 CG ASP A 4 -0.735 -1.609 4.681 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.210 -2.187 4.123 1.00 0.00 O ATOM 59 OD2 ASP A 4 -1.072 -1.799 5.911 1.00 0.00 O ATOM 0 H ASP A 4 -2.984 0.739 2.287 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.183 -2.041 2.440 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.940 0.056 3.346 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.113 0.033 4.648 1.00 0.00 H new ATOM 65 N LYS A 5 -4.852 -0.836 3.843 1.00 0.00 N ATOM 66 CA LYS A 5 -6.051 -1.148 4.601 1.00 0.00 C ATOM 67 C LYS A 5 -6.860 -2.210 3.854 1.00 0.00 C ATOM 68 O LYS A 5 -7.575 -2.999 4.470 1.00 0.00 O ATOM 69 CB LYS A 5 -6.840 0.127 4.902 1.00 0.00 C ATOM 70 CG LYS A 5 -7.497 0.053 6.283 1.00 0.00 C ATOM 71 CD LYS A 5 -8.419 1.251 6.517 1.00 0.00 C ATOM 72 CE LYS A 5 -9.331 1.014 7.722 1.00 0.00 C ATOM 73 NZ LYS A 5 -8.537 0.948 8.969 1.00 0.00 N ATOM 0 H LYS A 5 -4.879 0.056 3.350 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.790 -1.571 5.571 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.175 0.989 4.858 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.604 0.274 4.139 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.068 -0.872 6.369 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.728 0.026 7.055 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.821 2.148 6.680 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.024 1.428 5.628 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.065 1.817 7.793 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.886 0.086 7.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.178 0.872 9.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.913 0.116 8.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.962 1.809 9.060 1.00 0.00 H new ATOM 86 N PHE A 6 -6.720 -2.197 2.537 1.00 0.00 N ATOM 87 CA PHE A 6 -7.429 -3.149 1.699 1.00 0.00 C ATOM 88 C PHE A 6 -6.997 -4.583 2.013 1.00 0.00 C ATOM 89 O PHE A 6 -7.803 -5.509 1.936 1.00 0.00 O ATOM 90 CB PHE A 6 -7.066 -2.826 0.248 1.00 0.00 C ATOM 91 CG PHE A 6 -8.120 -1.995 -0.487 1.00 0.00 C ATOM 92 CD1 PHE A 6 -8.611 -0.862 0.084 1.00 0.00 C ATOM 93 CD2 PHE A 6 -8.563 -2.389 -1.710 1.00 0.00 C ATOM 94 CE1 PHE A 6 -9.590 -0.091 -0.599 1.00 0.00 C ATOM 95 CE2 PHE A 6 -9.542 -1.617 -2.393 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.034 -0.484 -1.822 1.00 0.00 C ATOM 0 H PHE A 6 -6.126 -1.542 2.029 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.502 -3.074 1.876 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.118 -2.288 0.233 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.912 -3.759 -0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.257 -0.549 1.055 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.172 -3.288 -2.163 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.981 0.808 -0.146 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.895 -1.930 -3.365 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.777 0.103 -2.341 1.00 0.00 H new ATOM 106 N TYR A 7 -5.726 -4.722 2.360 1.00 0.00 N ATOM 107 CA TYR A 7 -5.178 -6.027 2.686 1.00 0.00 C ATOM 108 C TYR A 7 -5.640 -6.487 4.070 1.00 0.00 C ATOM 109 O TYR A 7 -5.705 -7.685 4.341 1.00 0.00 O ATOM 110 CB TYR A 7 -3.658 -5.854 2.701 1.00 0.00 C ATOM 111 CG TYR A 7 -3.021 -5.818 1.310 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.282 -6.827 0.406 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.187 -4.777 0.960 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.683 -6.794 -0.904 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.587 -4.743 -0.350 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.866 -5.753 -1.217 1.00 0.00 C ATOM 117 OH TYR A 7 -1.300 -5.722 -2.452 1.00 0.00 O ATOM 0 H TYR A 7 -5.060 -3.952 2.422 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.508 -6.773 1.962 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.413 -4.930 3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.215 -6.671 3.271 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.936 -7.642 0.680 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.983 -3.987 1.668 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.878 -7.578 -1.621 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.931 -3.934 -0.636 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.742 -4.921 -2.536 1.00 0.00 H new ATOM 127 N GLY A 8 -5.952 -5.510 4.909 1.00 0.00 N ATOM 128 CA GLY A 8 -6.406 -5.799 6.259 1.00 0.00 C ATOM 129 C GLY A 8 -7.862 -6.271 6.257 1.00 0.00 C ATOM 130 O GLY A 8 -8.276 -7.021 7.138 1.00 0.00 O ATOM 0 H GLY A 8 -5.899 -4.517 4.680 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.772 -6.566 6.704 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.310 -4.907 6.878 1.00 0.00 H new ATOM 134 N LEU A 9 -8.599 -5.811 5.255 1.00 0.00 N ATOM 135 CA LEU A 9 -9.999 -6.176 5.128 1.00 0.00 C ATOM 136 C LEU A 9 -10.108 -7.507 4.379 1.00 0.00 C ATOM 137 O LEU A 9 -11.120 -8.197 4.479 1.00 0.00 O ATOM 138 CB LEU A 9 -10.793 -5.039 4.480 1.00 0.00 C ATOM 139 CG LEU A 9 -11.377 -4.000 5.437 1.00 0.00 C ATOM 140 CD1 LEU A 9 -10.330 -2.951 5.815 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.640 -3.363 4.850 1.00 0.00 C ATOM 0 H LEU A 9 -8.252 -5.189 4.525 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.445 -6.325 6.111 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.143 -4.526 3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.610 -5.475 3.905 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.669 -4.509 6.356 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.772 -2.224 6.496 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.486 -3.439 6.303 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.984 -2.441 4.916 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.036 -2.628 5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.396 -2.872 3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.389 -4.135 4.673 1.00 0.00 H new ATOM 153 N MET A 10 -9.051 -7.825 3.647 1.00 0.00 N ATOM 154 CA MET A 10 -9.015 -9.060 2.882 1.00 0.00 C ATOM 155 C MET A 10 -8.868 -10.272 3.805 1.00 0.00 C ATOM 156 O MET A 10 -7.756 -10.634 4.186 1.00 0.00 O ATOM 157 CB MET A 10 -7.843 -9.020 1.900 1.00 0.00 C ATOM 158 CG MET A 10 -7.955 -10.141 0.866 1.00 0.00 C ATOM 159 SD MET A 10 -6.348 -10.494 0.172 1.00 0.00 S ATOM 160 CE MET A 10 -5.659 -11.496 1.478 1.00 0.00 C ATOM 0 H MET A 10 -8.213 -7.249 3.567 1.00 0.00 H new ATOM 0 HA MET A 10 -9.954 -9.154 2.336 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.821 -8.055 1.394 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.904 -9.116 2.445 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.364 -11.037 1.332 1.00 0.00 H new ATOM 0 HG3 MET A 10 -8.646 -9.850 0.075 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.797 -10.988 1.911 1.00 0.00 H new ATOM 0 HE2 MET A 10 -6.412 -11.655 2.250 1.00 0.00 H new ATOM 0 HE3 MET A 10 -5.346 -12.458 1.072 1.00 0.00 H new TER 170 MET A 10