USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 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 ARG N :NH3+ 176:sc= 0.0656 (180deg=0.0451) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.235 1.421 1.920 1.00 0.00 N ATOM 2 CA ARG A 1 -0.620 0.803 2.953 1.00 0.00 C ATOM 3 C ARG A 1 -0.653 -0.729 2.822 1.00 0.00 C ATOM 4 O ARG A 1 -0.369 -1.257 1.750 1.00 0.00 O ATOM 5 CB ARG A 1 -2.079 1.322 2.893 1.00 0.00 C ATOM 6 CG ARG A 1 -2.775 1.062 1.544 1.00 0.00 C ATOM 7 CD ARG A 1 -4.156 1.720 1.469 1.00 0.00 C ATOM 8 NE ARG A 1 -5.121 1.108 2.402 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.518 1.607 3.587 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.059 2.775 4.057 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.394 0.918 4.326 1.00 0.00 N ATOM 0 H1 ARG A 1 0.179 2.457 1.997 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.220 1.116 2.057 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.091 1.126 0.977 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.175 1.084 3.907 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.657 0.848 3.687 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.082 2.394 3.093 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.150 1.441 0.736 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.878 -0.012 1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.062 2.783 1.693 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.538 1.641 0.451 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.529 0.216 2.120 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.387 3.315 3.512 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.381 3.124 4.960 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.754 0.025 3.990 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -6.703 1.286 5.226 1.00 0.00 H new ATOM 25 N ARG A 2 -1.122 -1.397 3.895 1.00 0.00 N ATOM 26 CA ARG A 2 -1.483 -2.820 4.034 1.00 0.00 C ATOM 27 C ARG A 2 -0.353 -3.839 3.798 1.00 0.00 C ATOM 28 O ARG A 2 -0.035 -4.601 4.708 1.00 0.00 O ATOM 29 CB ARG A 2 -2.711 -3.161 3.165 1.00 0.00 C ATOM 30 CG ARG A 2 -3.994 -2.421 3.579 1.00 0.00 C ATOM 31 CD ARG A 2 -5.171 -2.888 2.714 1.00 0.00 C ATOM 32 NE ARG A 2 -6.441 -2.260 3.115 1.00 0.00 N ATOM 33 CZ ARG A 2 -7.261 -2.689 4.092 1.00 0.00 C ATOM 34 NH1 ARG A 2 -6.968 -3.759 4.844 1.00 0.00 N ATOM 35 NH2 ARG A 2 -8.404 -2.033 4.320 1.00 0.00 N ATOM 0 H ARG A 2 -1.272 -0.902 4.774 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.721 -2.927 5.092 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.485 -2.923 2.126 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.891 -4.235 3.214 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.208 -2.608 4.631 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.855 -1.346 3.469 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.967 -2.655 1.669 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.265 -3.972 2.786 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.725 -1.423 2.606 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.102 -4.274 4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.611 -4.059 5.577 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.645 -1.218 3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.034 -2.348 5.058 1.00 0.00 H new ATOM 49 N TRP A 3 0.221 -3.876 2.589 1.00 0.00 N ATOM 50 CA TRP A 3 1.192 -4.867 2.123 1.00 0.00 C ATOM 51 C TRP A 3 2.202 -4.259 1.129 1.00 0.00 C ATOM 52 O TRP A 3 3.050 -4.984 0.607 1.00 0.00 O ATOM 53 CB TRP A 3 0.432 -6.067 1.519 1.00 0.00 C ATOM 54 CG TRP A 3 -0.663 -5.742 0.540 1.00 0.00 C ATOM 55 CD1 TRP A 3 -1.980 -5.704 0.838 1.00 0.00 C ATOM 56 CD2 TRP A 3 -0.576 -5.393 -0.879 1.00 0.00 C ATOM 57 NE1 TRP A 3 -2.707 -5.320 -0.266 1.00 0.00 N ATOM 58 CE2 TRP A 3 -1.891 -5.100 -1.354 1.00 0.00 C ATOM 59 CE3 TRP A 3 0.477 -5.282 -1.814 1.00 0.00 C ATOM 60 CZ2 TRP A 3 -2.143 -4.689 -2.673 1.00 0.00 C ATOM 61 CZ3 TRP A 3 0.236 -4.872 -3.139 1.00 0.00 C ATOM 62 CH2 TRP A 3 -1.068 -4.570 -3.568 1.00 0.00 C ATOM 0 H TRP A 3 0.008 -3.179 1.875 1.00 0.00 H new ATOM 0 HA TRP A 3 1.783 -5.214 2.970 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.155 -6.713 1.021 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.001 -6.644 2.336 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.402 -5.941 1.804 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.721 -5.212 -0.277 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.486 -5.516 -1.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.150 -4.468 -2.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.060 -4.789 -3.832 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.243 -4.247 -4.584 1.00 0.00 H new ATOM 73 N PHE A 4 2.133 -2.940 0.889 1.00 0.00 N ATOM 74 CA PHE A 4 3.043 -2.176 0.038 1.00 0.00 C ATOM 75 C PHE A 4 3.268 -0.768 0.618 1.00 0.00 C ATOM 76 O PHE A 4 2.742 -0.447 1.686 1.00 0.00 O ATOM 77 CB PHE A 4 2.541 -2.165 -1.417 1.00 0.00 C ATOM 78 CG PHE A 4 1.261 -1.397 -1.717 1.00 0.00 C ATOM 79 CD1 PHE A 4 0.016 -1.843 -1.230 1.00 0.00 C ATOM 80 CD2 PHE A 4 1.305 -0.269 -2.560 1.00 0.00 C ATOM 81 CE1 PHE A 4 -1.166 -1.165 -1.570 1.00 0.00 C ATOM 82 CE2 PHE A 4 0.121 0.396 -2.922 1.00 0.00 C ATOM 83 CZ PHE A 4 -1.116 -0.047 -2.421 1.00 0.00 C ATOM 0 H PHE A 4 1.407 -2.356 1.304 1.00 0.00 H new ATOM 0 HA PHE A 4 4.019 -2.661 0.021 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.333 -1.754 -2.042 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.393 -3.199 -1.729 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.029 -2.712 -0.591 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.255 0.087 -2.930 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.114 -1.503 -1.178 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.161 1.247 -3.585 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.025 0.470 -2.689 1.00 0.00 H new ATOM 93 N TRP A 5 4.087 0.050 -0.067 1.00 0.00 N ATOM 94 CA TRP A 5 4.596 1.328 0.440 1.00 0.00 C ATOM 95 C TRP A 5 3.487 2.302 0.889 1.00 0.00 C ATOM 96 O TRP A 5 3.646 2.992 1.895 1.00 0.00 O ATOM 97 CB TRP A 5 5.559 1.952 -0.592 1.00 0.00 C ATOM 98 CG TRP A 5 4.938 2.699 -1.739 1.00 0.00 C ATOM 99 CD1 TRP A 5 4.584 4.000 -1.691 1.00 0.00 C ATOM 100 CD2 TRP A 5 4.606 2.263 -3.098 1.00 0.00 C ATOM 101 NE1 TRP A 5 3.948 4.368 -2.855 1.00 0.00 N ATOM 102 CE2 TRP A 5 3.915 3.327 -3.757 1.00 0.00 C ATOM 103 CE3 TRP A 5 4.846 1.101 -3.862 1.00 0.00 C ATOM 104 CZ2 TRP A 5 3.406 3.205 -5.060 1.00 0.00 C ATOM 105 CZ3 TRP A 5 4.333 0.961 -5.166 1.00 0.00 C ATOM 106 CH2 TRP A 5 3.599 2.003 -5.759 1.00 0.00 C ATOM 0 H TRP A 5 4.418 -0.167 -1.007 1.00 0.00 H new ATOM 0 HA TRP A 5 5.154 1.121 1.353 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.225 2.634 -0.064 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.179 1.155 -1.003 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.773 4.660 -0.857 1.00 0.00 H new ATOM 0 HE1 TRP A 5 3.552 5.292 -3.028 1.00 0.00 H new ATOM 0 HE3 TRP A 5 5.436 0.302 -3.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.873 4.025 -5.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.505 0.047 -5.714 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.185 1.879 -6.749 1.00 0.00 H new