USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0944) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -4.390 3.749 2.139 1.00 0.00 N ATOM 12 CA LYS A 2 -5.568 2.906 2.237 1.00 0.00 C ATOM 13 C LYS A 2 -5.304 1.581 1.519 1.00 0.00 C ATOM 14 O LYS A 2 -5.896 0.558 1.857 1.00 0.00 O ATOM 15 CB LYS A 2 -6.802 3.648 1.723 1.00 0.00 C ATOM 16 CG LYS A 2 -7.038 3.360 0.239 1.00 0.00 C ATOM 17 CD LYS A 2 -7.587 4.594 -0.479 1.00 0.00 C ATOM 18 CE LYS A 2 -8.179 4.219 -1.839 1.00 0.00 C ATOM 19 NZ LYS A 2 -7.314 4.711 -2.935 1.00 0.00 N ATOM 0 HA LYS A 2 -5.779 2.667 3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.677 3.347 2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.675 4.720 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.103 3.049 -0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.738 2.532 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.352 5.067 0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.790 5.325 -0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.285 3.137 -1.910 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.178 4.644 -1.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.731 4.448 -3.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.234 5.746 -2.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.369 4.285 -2.849 1.00 0.00 H new ATOM 32 N PHE A 3 -4.413 1.644 0.540 1.00 0.00 N ATOM 33 CA PHE A 3 -4.063 0.462 -0.230 1.00 0.00 C ATOM 34 C PHE A 3 -3.603 -0.673 0.688 1.00 0.00 C ATOM 35 O PHE A 3 -3.735 -1.847 0.343 1.00 0.00 O ATOM 36 CB PHE A 3 -2.908 0.855 -1.153 1.00 0.00 C ATOM 37 CG PHE A 3 -1.649 1.314 -0.415 1.00 0.00 C ATOM 38 CD1 PHE A 3 -1.495 2.623 -0.079 1.00 0.00 C ATOM 39 CD2 PHE A 3 -0.683 0.411 -0.093 1.00 0.00 C ATOM 40 CE1 PHE A 3 -0.327 3.048 0.606 1.00 0.00 C ATOM 41 CE2 PHE A 3 0.485 0.836 0.593 1.00 0.00 C ATOM 42 CZ PHE A 3 0.639 2.145 0.928 1.00 0.00 C ATOM 0 H PHE A 3 -3.923 2.495 0.262 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.930 0.112 -0.790 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.656 0.003 -1.785 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.241 1.655 -1.814 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.262 3.339 -0.334 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.805 -0.629 -0.359 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -0.205 4.088 0.872 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.252 0.120 0.849 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.528 2.468 1.450 1.00 0.00 H new ATOM 52 N ASP A 4 -3.071 -0.283 1.837 1.00 0.00 N ATOM 53 CA ASP A 4 -2.591 -1.254 2.806 1.00 0.00 C ATOM 54 C ASP A 4 -3.758 -1.715 3.681 1.00 0.00 C ATOM 55 O ASP A 4 -3.703 -2.788 4.280 1.00 0.00 O ATOM 56 CB ASP A 4 -1.528 -0.639 3.720 1.00 0.00 C ATOM 57 CG ASP A 4 -2.077 0.119 4.931 1.00 0.00 C ATOM 58 OD1 ASP A 4 -3.199 0.645 4.900 1.00 0.00 O ATOM 59 OD2 ASP A 4 -1.290 0.158 5.952 1.00 0.00 O ATOM 0 H ASP A 4 -2.962 0.691 2.119 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.157 -2.091 2.259 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.871 -1.434 4.075 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.914 0.043 3.131 1.00 0.00 H new ATOM 65 N LYS A 5 -4.786 -0.881 3.728 1.00 0.00 N ATOM 66 CA LYS A 5 -5.965 -1.190 4.520 1.00 0.00 C ATOM 67 C LYS A 5 -6.792 -2.258 3.800 1.00 0.00 C ATOM 68 O LYS A 5 -7.482 -3.049 4.440 1.00 0.00 O ATOM 69 CB LYS A 5 -6.748 0.086 4.836 1.00 0.00 C ATOM 70 CG LYS A 5 -6.472 0.559 6.265 1.00 0.00 C ATOM 71 CD LYS A 5 -6.229 2.069 6.305 1.00 0.00 C ATOM 72 CE LYS A 5 -7.537 2.830 6.523 1.00 0.00 C ATOM 73 NZ LYS A 5 -8.285 2.950 5.252 1.00 0.00 N ATOM 0 H LYS A 5 -4.827 0.009 3.231 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.677 -1.606 5.485 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.473 0.870 4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.815 -0.097 4.709 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.317 0.306 6.905 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.602 0.036 6.663 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.528 2.307 7.105 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.768 2.391 5.371 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.147 2.312 7.263 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.325 3.822 6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.090 3.596 5.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.656 3.325 4.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.635 2.014 4.966 1.00 0.00 H new ATOM 86 N PHE A 6 -6.696 -2.243 2.478 1.00 0.00 N ATOM 87 CA PHE A 6 -7.428 -3.200 1.665 1.00 0.00 C ATOM 88 C PHE A 6 -6.984 -4.632 1.972 1.00 0.00 C ATOM 89 O PHE A 6 -7.791 -5.560 1.922 1.00 0.00 O ATOM 90 CB PHE A 6 -7.106 -2.881 0.203 1.00 0.00 C ATOM 91 CG PHE A 6 -8.097 -1.920 -0.456 1.00 0.00 C ATOM 92 CD1 PHE A 6 -8.327 -0.697 0.095 1.00 0.00 C ATOM 93 CD2 PHE A 6 -8.747 -2.287 -1.593 1.00 0.00 C ATOM 94 CE1 PHE A 6 -9.246 0.195 -0.517 1.00 0.00 C ATOM 95 CE2 PHE A 6 -9.667 -1.395 -2.204 1.00 0.00 C ATOM 96 CZ PHE A 6 -9.897 -0.172 -1.653 1.00 0.00 C ATOM 0 H PHE A 6 -6.123 -1.584 1.950 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.496 -3.127 1.873 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.106 -2.450 0.147 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.085 -3.811 -0.365 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.810 -0.405 0.998 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.563 -3.257 -2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.428 1.166 -0.080 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.184 -1.687 -3.106 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.596 0.507 -2.118 1.00 0.00 H new ATOM 106 N TYR A 7 -5.703 -4.768 2.282 1.00 0.00 N ATOM 107 CA TYR A 7 -5.143 -6.071 2.597 1.00 0.00 C ATOM 108 C TYR A 7 -5.565 -6.526 3.996 1.00 0.00 C ATOM 109 O TYR A 7 -5.620 -7.723 4.273 1.00 0.00 O ATOM 110 CB TYR A 7 -3.624 -5.895 2.568 1.00 0.00 C ATOM 111 CG TYR A 7 -2.843 -7.189 2.810 1.00 0.00 C ATOM 112 CD1 TYR A 7 -2.703 -8.111 1.793 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.279 -7.433 4.046 1.00 0.00 C ATOM 114 CE1 TYR A 7 -1.969 -9.329 2.022 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.545 -8.650 4.274 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.426 -9.538 3.250 1.00 0.00 C ATOM 117 OH TYR A 7 -0.732 -10.688 3.466 1.00 0.00 O ATOM 0 H TYR A 7 -5.037 -3.997 2.322 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.491 -6.820 1.886 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.335 -5.483 1.601 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.339 -5.164 3.324 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.144 -7.919 0.826 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.388 -6.711 4.842 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.853 -10.060 1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.099 -8.854 5.236 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.400 -10.702 4.388 1.00 0.00 H new ATOM 127 N GLY A 8 -5.854 -5.546 4.840 1.00 0.00 N ATOM 128 CA GLY A 8 -6.269 -5.830 6.203 1.00 0.00 C ATOM 129 C GLY A 8 -7.723 -6.304 6.245 1.00 0.00 C ATOM 130 O GLY A 8 -8.110 -7.053 7.142 1.00 0.00 O ATOM 0 H GLY A 8 -5.809 -4.554 4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.621 -6.594 6.633 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.156 -4.935 6.815 1.00 0.00 H new ATOM 134 N LEU A 9 -8.489 -5.850 5.264 1.00 0.00 N ATOM 135 CA LEU A 9 -9.892 -6.218 5.178 1.00 0.00 C ATOM 136 C LEU A 9 -10.020 -7.552 4.438 1.00 0.00 C ATOM 137 O LEU A 9 -11.029 -8.244 4.569 1.00 0.00 O ATOM 138 CB LEU A 9 -10.706 -5.086 4.550 1.00 0.00 C ATOM 139 CG LEU A 9 -11.986 -4.690 5.288 1.00 0.00 C ATOM 140 CD1 LEU A 9 -12.114 -3.168 5.386 1.00 0.00 C ATOM 141 CD2 LEU A 9 -13.215 -5.327 4.636 1.00 0.00 C ATOM 0 H LEU A 9 -8.164 -5.230 4.522 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.309 -6.364 6.174 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.068 -4.206 4.473 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -10.972 -5.377 3.534 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.926 -5.075 6.306 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.032 -2.913 5.915 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.259 -2.765 5.929 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.142 -2.740 4.384 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -14.111 -5.029 5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.292 -4.994 3.601 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.119 -6.412 4.662 1.00 0.00 H new ATOM 153 N MET A 10 -8.984 -7.872 3.676 1.00 0.00 N ATOM 154 CA MET A 10 -8.969 -9.110 2.916 1.00 0.00 C ATOM 155 C MET A 10 -8.828 -10.320 3.841 1.00 0.00 C ATOM 156 O MET A 10 -9.811 -10.778 4.424 1.00 0.00 O ATOM 157 CB MET A 10 -7.802 -9.086 1.926 1.00 0.00 C ATOM 158 CG MET A 10 -7.910 -10.236 0.923 1.00 0.00 C ATOM 159 SD MET A 10 -8.472 -9.621 -0.655 1.00 0.00 S ATOM 160 CE MET A 10 -6.938 -8.975 -1.300 1.00 0.00 C ATOM 0 H MET A 10 -8.149 -7.295 3.569 1.00 0.00 H new ATOM 0 HA MET A 10 -9.913 -9.196 2.378 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.791 -8.135 1.394 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.859 -9.159 2.468 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.941 -10.722 0.809 1.00 0.00 H new ATOM 0 HG3 MET A 10 -8.603 -10.990 1.296 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.110 -8.549 -2.289 1.00 0.00 H new ATOM 0 HE2 MET A 10 -6.560 -8.201 -0.632 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.207 -9.780 -1.373 1.00 0.00 H new