USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 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 447 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 449 GLN : amide:sc= -0.976 K(o=-0.98,f=-0.17) USER MOD Single : A 454 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 447 17.800 0.103 -19.465 1.00 1.00 N ATOM 8 CA LYS A 447 16.919 0.257 -18.312 1.00 1.00 C ATOM 9 C LYS A 447 17.272 -0.759 -17.230 1.00 1.00 C ATOM 10 O LYS A 447 17.207 -0.457 -16.038 1.00 1.00 O ATOM 11 CB LYS A 447 15.463 0.066 -18.739 1.00 1.00 C ATOM 12 CG LYS A 447 14.797 1.434 -18.905 1.00 1.00 C ATOM 13 CD LYS A 447 13.414 1.255 -19.537 1.00 1.00 C ATOM 14 CE LYS A 447 12.557 0.355 -18.644 1.00 1.00 C ATOM 15 NZ LYS A 447 11.116 0.668 -18.864 1.00 1.00 N ATOM 0 HA LYS A 447 17.050 1.261 -17.909 1.00 1.00 H new ATOM 0 HB2 LYS A 447 15.417 -0.489 -19.676 1.00 1.00 H new ATOM 0 HB3 LYS A 447 14.928 -0.523 -17.994 1.00 1.00 H new ATOM 0 HG2 LYS A 447 14.705 1.926 -17.936 1.00 1.00 H new ATOM 0 HG3 LYS A 447 15.415 2.077 -19.532 1.00 1.00 H new ATOM 0 HD2 LYS A 447 12.932 2.224 -19.664 1.00 1.00 H new ATOM 0 HD3 LYS A 447 13.510 0.815 -20.530 1.00 1.00 H new ATOM 0 HE2 LYS A 447 12.752 -0.693 -18.871 1.00 1.00 H new ATOM 0 HE3 LYS A 447 12.818 0.508 -17.597 1.00 1.00 H new ATOM 0 HZ1 LYS A 447 10.532 0.057 -18.258 1.00 1.00 H new ATOM 0 HZ2 LYS A 447 10.937 1.665 -18.627 1.00 1.00 H new ATOM 0 HZ3 LYS A 447 10.873 0.501 -19.861 1.00 1.00 H new ATOM 29 N ASP A 448 17.645 -1.962 -17.653 1.00 1.00 N ATOM 30 CA ASP A 448 18.005 -3.014 -16.711 1.00 1.00 C ATOM 31 C ASP A 448 19.297 -2.662 -15.982 1.00 1.00 C ATOM 32 O ASP A 448 19.491 -3.036 -14.825 1.00 1.00 O ATOM 33 CB ASP A 448 18.181 -4.341 -17.451 1.00 1.00 C ATOM 34 CG ASP A 448 17.655 -5.490 -16.596 1.00 1.00 C ATOM 35 OD1 ASP A 448 18.002 -5.538 -15.427 1.00 1.00 O ATOM 36 OD2 ASP A 448 16.915 -6.304 -17.122 1.00 1.00 O ATOM 0 H ASP A 448 17.706 -2.231 -18.635 1.00 1.00 H new ATOM 0 HA ASP A 448 17.203 -3.110 -15.980 1.00 1.00 H new ATOM 0 HB2 ASP A 448 17.648 -4.310 -18.401 1.00 1.00 H new ATOM 0 HB3 ASP A 448 19.234 -4.501 -17.682 1.00 1.00 H new ATOM 41 N GLN A 449 20.179 -1.940 -16.665 1.00 1.00 N ATOM 42 CA GLN A 449 21.450 -1.541 -16.073 1.00 1.00 C ATOM 43 C GLN A 449 21.233 -0.479 -15.000 1.00 1.00 C ATOM 44 O GLN A 449 22.122 -0.207 -14.194 1.00 1.00 O ATOM 45 CB GLN A 449 22.382 -0.993 -17.155 1.00 1.00 C ATOM 46 CG GLN A 449 23.340 -2.095 -17.612 1.00 1.00 C ATOM 47 CD GLN A 449 24.383 -2.360 -16.531 1.00 1.00 C ATOM 48 OE1 GLN A 449 24.737 -3.511 -16.277 1.00 1.00 O ATOM 49 NE2 GLN A 449 24.900 -1.355 -15.877 1.00 1.00 N ATOM 0 H GLN A 449 20.038 -1.621 -17.623 1.00 1.00 H new ATOM 0 HA GLN A 449 21.905 -2.418 -15.613 1.00 1.00 H new ATOM 0 HB2 GLN A 449 21.799 -0.629 -18.001 1.00 1.00 H new ATOM 0 HB3 GLN A 449 22.946 -0.144 -16.768 1.00 1.00 H new ATOM 0 HG2 GLN A 449 22.783 -3.008 -17.823 1.00 1.00 H new ATOM 0 HG3 GLN A 449 23.832 -1.800 -18.539 1.00 1.00 H new ATOM 0 HE21 GLN A 449 24.605 -0.402 -16.090 1.00 1.00 H new ATOM 0 HE22 GLN A 449 25.599 -1.523 -15.154 1.00 1.00 H new ATOM 58 N PHE A 450 20.044 0.116 -14.997 1.00 1.00 N ATOM 59 CA PHE A 450 19.720 1.148 -14.018 1.00 1.00 C ATOM 60 C PHE A 450 19.101 0.527 -12.770 1.00 1.00 C ATOM 61 O PHE A 450 19.427 0.911 -11.647 1.00 1.00 O ATOM 62 CB PHE A 450 18.744 2.157 -14.626 1.00 1.00 C ATOM 63 CG PHE A 450 19.397 2.842 -15.803 1.00 1.00 C ATOM 64 CD1 PHE A 450 19.570 2.150 -17.007 1.00 1.00 C ATOM 65 CD2 PHE A 450 19.828 4.169 -15.689 1.00 1.00 C ATOM 66 CE1 PHE A 450 20.175 2.786 -18.099 1.00 1.00 C ATOM 67 CE2 PHE A 450 20.433 4.805 -16.781 1.00 1.00 C ATOM 68 CZ PHE A 450 20.605 4.112 -17.986 1.00 1.00 C ATOM 0 H PHE A 450 19.295 -0.096 -15.656 1.00 1.00 H new ATOM 0 HA PHE A 450 20.641 1.658 -13.737 1.00 1.00 H new ATOM 0 HB2 PHE A 450 17.833 1.651 -14.946 1.00 1.00 H new ATOM 0 HB3 PHE A 450 18.453 2.894 -13.878 1.00 1.00 H new ATOM 0 HD1 PHE A 450 19.237 1.126 -17.094 1.00 1.00 H new ATOM 0 HD2 PHE A 450 19.694 4.702 -14.759 1.00 1.00 H new ATOM 0 HE1 PHE A 450 20.309 2.252 -19.028 1.00 1.00 H new ATOM 0 HE2 PHE A 450 20.766 5.829 -16.694 1.00 1.00 H new ATOM 0 HZ PHE A 450 21.070 4.602 -18.829 1.00 1.00 H new ATOM 78 N ILE A 451 18.207 -0.435 -12.976 1.00 1.00 N ATOM 79 CA ILE A 451 17.549 -1.103 -11.858 1.00 1.00 C ATOM 80 C ILE A 451 18.550 -1.937 -11.066 1.00 1.00 C ATOM 81 O ILE A 451 18.715 -1.748 -9.861 1.00 1.00 O ATOM 82 CB ILE A 451 16.428 -2.004 -12.377 1.00 1.00 C ATOM 83 CG1 ILE A 451 15.277 -1.139 -12.895 1.00 1.00 C ATOM 84 CG2 ILE A 451 15.922 -2.896 -11.242 1.00 1.00 C ATOM 85 CD1 ILE A 451 14.568 -1.863 -14.041 1.00 1.00 C ATOM 0 H ILE A 451 17.923 -0.767 -13.898 1.00 1.00 H new ATOM 0 HA ILE A 451 17.129 -0.342 -11.200 1.00 1.00 H new ATOM 0 HB ILE A 451 16.809 -2.627 -13.186 1.00 1.00 H new ATOM 0 HG12 ILE A 451 14.572 -0.933 -12.090 1.00 1.00 H new ATOM 0 HG13 ILE A 451 15.657 -0.177 -13.239 1.00 1.00 H new ATOM 0 HG21 ILE A 451 15.123 -3.538 -11.612 1.00 1.00 H new ATOM 0 HG22 ILE A 451 16.741 -3.513 -10.871 1.00 1.00 H new ATOM 0 HG23 ILE A 451 15.541 -2.274 -10.432 1.00 1.00 H new ATOM 0 HD11 ILE A 451 13.748 -1.246 -14.409 1.00 1.00 H new ATOM 0 HD12 ILE A 451 15.276 -2.046 -14.849 1.00 1.00 H new ATOM 0 HD13 ILE A 451 14.174 -2.814 -13.682 1.00 1.00 H new ATOM 97 N ILE A 452 19.217 -2.860 -11.752 1.00 1.00 N ATOM 98 CA ILE A 452 20.200 -3.718 -11.101 1.00 1.00 C ATOM 99 C ILE A 452 21.260 -2.879 -10.396 1.00 1.00 C ATOM 100 O ILE A 452 22.010 -3.383 -9.560 1.00 1.00 O ATOM 101 CB ILE A 452 20.870 -4.624 -12.137 1.00 1.00 C ATOM 102 CG1 ILE A 452 21.474 -5.841 -11.434 1.00 1.00 C ATOM 103 CG2 ILE A 452 21.976 -3.848 -12.854 1.00 1.00 C ATOM 104 CD1 ILE A 452 22.397 -6.584 -12.402 1.00 1.00 C ATOM 0 H ILE A 452 19.096 -3.032 -12.750 1.00 1.00 H new ATOM 0 HA ILE A 452 19.686 -4.331 -10.360 1.00 1.00 H new ATOM 0 HB ILE A 452 20.129 -4.955 -12.864 1.00 1.00 H new ATOM 0 HG12 ILE A 452 22.032 -5.525 -10.553 1.00 1.00 H new ATOM 0 HG13 ILE A 452 20.682 -6.505 -11.088 1.00 1.00 H new ATOM 0 HG21 ILE A 452 22.453 -4.493 -13.592 1.00 1.00 H new ATOM 0 HG22 ILE A 452 21.546 -2.980 -13.354 1.00 1.00 H new ATOM 0 HG23 ILE A 452 22.718 -3.517 -12.127 1.00 1.00 H new ATOM 0 HD11 ILE A 452 22.827 -7.451 -11.901 1.00 1.00 H new ATOM 0 HD12 ILE A 452 21.825 -6.913 -13.270 1.00 1.00 H new ATOM 0 HD13 ILE A 452 23.197 -5.918 -12.726 1.00 1.00 H new ATOM 116 N ALA A 453 21.317 -1.597 -10.738 1.00 1.00 N ATOM 117 CA ALA A 453 22.289 -0.696 -10.130 1.00 1.00 C ATOM 118 C ALA A 453 21.753 -0.132 -8.819 1.00 1.00 C ATOM 119 O ALA A 453 22.516 0.164 -7.900 1.00 1.00 O ATOM 120 CB ALA A 453 22.608 0.453 -11.089 1.00 1.00 C ATOM 0 H ALA A 453 20.706 -1.160 -11.428 1.00 1.00 H new ATOM 0 HA ALA A 453 23.198 -1.261 -9.924 1.00 1.00 H new ATOM 0 HB1 ALA A 453 23.335 1.121 -10.627 1.00 1.00 H new ATOM 0 HB2 ALA A 453 23.021 0.051 -12.014 1.00 1.00 H new ATOM 0 HB3 ALA A 453 21.695 1.006 -11.310 1.00 1.00 H new ATOM 126 N TYR A 454 20.434 0.014 -8.741 1.00 1.00 N ATOM 127 CA TYR A 454 19.805 0.545 -7.535 1.00 1.00 C ATOM 128 C TYR A 454 18.504 -0.196 -7.241 1.00 1.00 C ATOM 129 O TYR A 454 18.415 -0.957 -6.279 1.00 1.00 O ATOM 130 CB TYR A 454 19.517 2.037 -7.708 1.00 1.00 C ATOM 131 CG TYR A 454 20.797 2.759 -8.056 1.00 1.00 C ATOM 132 CD1 TYR A 454 21.774 2.965 -7.075 1.00 1.00 C ATOM 133 CD2 TYR A 454 21.007 3.222 -9.360 1.00 1.00 C ATOM 134 CE1 TYR A 454 22.959 3.635 -7.397 1.00 1.00 C ATOM 135 CE2 TYR A 454 22.193 3.892 -9.683 1.00 1.00 C ATOM 136 CZ TYR A 454 23.169 4.098 -8.701 1.00 1.00 C ATOM 137 OH TYR A 454 24.339 4.759 -9.019 1.00 1.00 O ATOM 0 H TYR A 454 19.785 -0.225 -9.490 1.00 1.00 H new ATOM 0 HA TYR A 454 20.489 0.403 -6.698 1.00 1.00 H new ATOM 0 HB2 TYR A 454 18.777 2.187 -8.494 1.00 1.00 H new ATOM 0 HB3 TYR A 454 19.094 2.446 -6.790 1.00 1.00 H new ATOM 0 HD1 TYR A 454 21.613 2.607 -6.069 1.00 1.00 H new ATOM 0 HD2 TYR A 454 20.254 3.062 -10.117 1.00 1.00 H new ATOM 0 HE1 TYR A 454 23.712 3.795 -6.639 1.00 1.00 H new ATOM 0 HE2 TYR A 454 22.355 4.250 -10.689 1.00 1.00 H new ATOM 0 HH TYR A 454 24.325 5.012 -9.966 1.00 1.00 H new