USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 2.114 1.159 -3.359 1.00 0.00 N ATOM 19 CA LYS A 2 1.691 2.139 -4.345 1.00 0.00 C ATOM 20 C LYS A 2 0.325 1.737 -4.904 1.00 0.00 C ATOM 21 O LYS A 2 -0.412 2.579 -5.415 1.00 0.00 O ATOM 22 CB LYS A 2 2.767 2.316 -5.419 1.00 0.00 C ATOM 23 CG LYS A 2 3.895 3.222 -4.921 1.00 0.00 C ATOM 24 CD LYS A 2 4.144 4.373 -5.897 1.00 0.00 C ATOM 25 CE LYS A 2 5.380 4.104 -6.758 1.00 0.00 C ATOM 26 NZ LYS A 2 6.381 5.179 -6.578 1.00 0.00 N ATOM 0 HA LYS A 2 1.570 3.118 -3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.173 1.343 -5.696 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.322 2.744 -6.318 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.639 3.621 -3.940 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.808 2.639 -4.800 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.272 4.506 -6.538 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.278 5.302 -5.343 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.817 3.143 -6.487 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.092 4.039 -7.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.213 4.981 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.966 6.090 -6.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.668 5.222 -5.579 1.00 0.00 H new ATOM 39 N THR A 3 0.028 0.451 -4.786 1.00 0.00 N ATOM 40 CA THR A 3 -1.237 -0.072 -5.274 1.00 0.00 C ATOM 41 C THR A 3 -2.380 0.350 -4.348 1.00 0.00 C ATOM 42 O THR A 3 -3.519 0.497 -4.790 1.00 0.00 O ATOM 43 CB THR A 3 -1.098 -1.589 -5.415 1.00 0.00 C ATOM 44 OG1 THR A 3 0.028 -1.756 -6.272 1.00 0.00 O ATOM 45 CG2 THR A 3 -2.257 -2.213 -6.195 1.00 0.00 C ATOM 0 H THR A 3 0.641 -0.244 -4.360 1.00 0.00 H new ATOM 0 HA THR A 3 -1.484 0.339 -6.253 1.00 0.00 H new ATOM 0 HB THR A 3 -1.042 -2.042 -4.425 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.191 -2.712 -6.416 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.109 -3.291 -6.266 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.195 -2.009 -5.679 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.294 -1.785 -7.197 1.00 0.00 H new ATOM 53 N ASP A 4 -2.037 0.533 -3.082 1.00 0.00 N ATOM 54 CA ASP A 4 -3.021 0.935 -2.091 1.00 0.00 C ATOM 55 C ASP A 4 -3.173 2.457 -2.118 1.00 0.00 C ATOM 56 O ASP A 4 -4.171 2.994 -1.638 1.00 0.00 O ATOM 57 CB ASP A 4 -2.581 0.530 -0.683 1.00 0.00 C ATOM 58 CG ASP A 4 -3.715 0.397 0.336 1.00 0.00 C ATOM 59 OD1 ASP A 4 -4.902 0.436 -0.021 1.00 0.00 O ATOM 60 OD2 ASP A 4 -3.335 0.247 1.559 1.00 0.00 O ATOM 0 H ASP A 4 -1.092 0.410 -2.719 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.963 0.441 -2.331 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.053 -0.422 -0.743 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.867 1.267 -0.316 1.00 0.00 H new ATOM 66 N SER A 5 -2.170 3.110 -2.686 1.00 0.00 N ATOM 67 CA SER A 5 -2.180 4.560 -2.782 1.00 0.00 C ATOM 68 C SER A 5 -3.285 5.013 -3.738 1.00 0.00 C ATOM 69 O SER A 5 -3.672 6.181 -3.736 1.00 0.00 O ATOM 70 CB SER A 5 -0.823 5.091 -3.250 1.00 0.00 C ATOM 71 OG SER A 5 -0.572 6.409 -2.773 1.00 0.00 O ATOM 0 H SER A 5 -1.345 2.662 -3.084 1.00 0.00 H new ATOM 0 HA SER A 5 -2.376 4.967 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.034 4.424 -2.904 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.788 5.087 -4.339 1.00 0.00 H new ATOM 0 HG SER A 5 0.304 6.711 -3.092 1.00 0.00 H new ATOM 77 N PHE A 6 -3.762 4.066 -4.532 1.00 0.00 N ATOM 78 CA PHE A 6 -4.816 4.353 -5.491 1.00 0.00 C ATOM 79 C PHE A 6 -6.080 4.847 -4.785 1.00 0.00 C ATOM 80 O PHE A 6 -6.942 5.466 -5.408 1.00 0.00 O ATOM 81 CB PHE A 6 -5.130 3.043 -6.216 1.00 0.00 C ATOM 82 CG PHE A 6 -4.453 2.910 -7.581 1.00 0.00 C ATOM 83 CD1 PHE A 6 -4.707 3.820 -8.558 1.00 0.00 C ATOM 84 CD2 PHE A 6 -3.596 1.880 -7.818 1.00 0.00 C ATOM 85 CE1 PHE A 6 -4.079 3.697 -9.826 1.00 0.00 C ATOM 86 CE2 PHE A 6 -2.967 1.757 -9.085 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.222 2.668 -10.062 1.00 0.00 C ATOM 0 H PHE A 6 -3.438 3.099 -4.531 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.490 5.131 -6.181 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.822 2.208 -5.586 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.209 2.962 -6.348 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.387 4.638 -8.370 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.394 1.156 -7.042 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.282 4.420 -10.602 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.286 0.940 -9.273 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.744 2.574 -11.026 1.00 0.00 H new ATOM 97 N VAL A 7 -6.151 4.556 -3.494 1.00 0.00 N ATOM 98 CA VAL A 7 -7.295 4.963 -2.697 1.00 0.00 C ATOM 99 C VAL A 7 -7.322 6.489 -2.593 1.00 0.00 C ATOM 100 O VAL A 7 -8.365 7.077 -2.310 1.00 0.00 O ATOM 101 CB VAL A 7 -7.255 4.272 -1.333 1.00 0.00 C ATOM 102 CG1 VAL A 7 -8.350 4.813 -0.411 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.367 2.753 -1.484 1.00 0.00 C ATOM 0 H VAL A 7 -5.434 4.043 -2.981 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.224 4.653 -3.176 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.291 4.493 -0.874 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.299 4.305 0.552 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.206 5.883 -0.264 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.326 4.637 -0.863 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.336 2.286 -0.499 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.308 2.504 -1.974 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.536 2.385 -2.086 1.00 0.00 H new ATOM 113 N GLY A 8 -6.163 7.087 -2.828 1.00 0.00 N ATOM 114 CA GLY A 8 -6.041 8.533 -2.764 1.00 0.00 C ATOM 115 C GLY A 8 -6.870 9.203 -3.862 1.00 0.00 C ATOM 116 O GLY A 8 -7.151 10.398 -3.791 1.00 0.00 O ATOM 0 H GLY A 8 -5.300 6.596 -3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.371 8.886 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.994 8.818 -2.869 1.00 0.00 H new ATOM 120 N LEU A 9 -7.239 8.403 -4.851 1.00 0.00 N ATOM 121 CA LEU A 9 -8.031 8.902 -5.962 1.00 0.00 C ATOM 122 C LEU A 9 -9.499 8.988 -5.539 1.00 0.00 C ATOM 123 O LEU A 9 -10.288 9.696 -6.162 1.00 0.00 O ATOM 124 CB LEU A 9 -7.800 8.050 -7.211 1.00 0.00 C ATOM 125 CG LEU A 9 -6.915 8.671 -8.293 1.00 0.00 C ATOM 126 CD1 LEU A 9 -5.516 8.051 -8.280 1.00 0.00 C ATOM 127 CD2 LEU A 9 -7.575 8.566 -9.669 1.00 0.00 C ATOM 0 H LEU A 9 -7.004 7.412 -4.906 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.717 9.911 -6.230 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.354 7.104 -6.904 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.769 7.817 -7.652 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.799 9.732 -8.072 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.907 8.510 -9.059 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.052 8.221 -7.309 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.591 6.979 -8.463 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.925 9.015 -10.420 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.741 7.517 -9.914 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.530 9.091 -9.655 1.00 0.00 H new ATOM 139 N MET A 10 -9.821 8.257 -4.482 1.00 0.00 N ATOM 140 CA MET A 10 -11.180 8.241 -3.968 1.00 0.00 C ATOM 141 C MET A 10 -11.534 9.579 -3.314 1.00 0.00 C ATOM 142 O MET A 10 -10.673 10.442 -3.153 1.00 0.00 O ATOM 143 CB MET A 10 -11.324 7.116 -2.941 1.00 0.00 C ATOM 144 CG MET A 10 -12.748 6.555 -2.940 1.00 0.00 C ATOM 145 SD MET A 10 -13.180 5.991 -1.302 1.00 0.00 S ATOM 146 CE MET A 10 -14.373 4.729 -1.714 1.00 0.00 C ATOM 0 H MET A 10 -9.164 7.671 -3.967 1.00 0.00 H new ATOM 0 HA MET A 10 -11.862 8.073 -4.801 1.00 0.00 H new ATOM 0 HB2 MET A 10 -10.615 6.319 -3.167 1.00 0.00 H new ATOM 0 HB3 MET A 10 -11.076 7.491 -1.948 1.00 0.00 H new ATOM 0 HG2 MET A 10 -13.450 7.322 -3.267 1.00 0.00 H new ATOM 0 HG3 MET A 10 -12.824 5.731 -3.649 1.00 0.00 H new ATOM 0 HE1 MET A 10 -14.748 4.270 -0.799 1.00 0.00 H new ATOM 0 HE2 MET A 10 -15.202 5.177 -2.261 1.00 0.00 H new ATOM 0 HE3 MET A 10 -13.898 3.968 -2.334 1.00 0.00 H new