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+ 133:sc= 0.0472 (180deg=-0.103) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.095 1.405 1.868 1.00 0.00 N ATOM 2 CA ARG A 1 -0.743 0.789 2.900 1.00 0.00 C ATOM 3 C ARG A 1 -0.782 -0.740 2.749 1.00 0.00 C ATOM 4 O ARG A 1 -0.380 -1.269 1.717 1.00 0.00 O ATOM 5 CB ARG A 1 -2.165 1.389 2.847 1.00 0.00 C ATOM 6 CG ARG A 1 -2.902 1.155 1.514 1.00 0.00 C ATOM 7 CD ARG A 1 -4.211 1.949 1.437 1.00 0.00 C ATOM 8 NE ARG A 1 -5.156 1.579 2.505 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.354 2.150 2.721 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.830 3.113 1.921 1.00 0.00 N ATOM 11 NH2 ARG A 1 -7.092 1.752 3.764 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.409 2.212 1.448 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.984 1.735 2.294 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.305 0.705 1.128 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.307 1.006 3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.757 0.962 3.656 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.101 2.462 3.030 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.254 1.442 0.686 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.115 0.092 1.399 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.991 3.014 1.503 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.679 1.780 0.467 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.878 0.826 3.134 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.280 3.431 1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.743 3.528 2.110 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.744 1.022 4.386 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.002 2.179 3.937 1.00 0.00 H new ATOM 25 N ARG A 2 -1.328 -1.423 3.772 1.00 0.00 N ATOM 26 CA ARG A 2 -1.528 -2.873 3.905 1.00 0.00 C ATOM 27 C ARG A 2 -0.236 -3.695 3.827 1.00 0.00 C ATOM 28 O ARG A 2 0.280 -4.117 4.860 1.00 0.00 O ATOM 29 CB ARG A 2 -2.577 -3.412 2.906 1.00 0.00 C ATOM 30 CG ARG A 2 -4.042 -3.229 3.351 1.00 0.00 C ATOM 31 CD ARG A 2 -4.504 -1.776 3.533 1.00 0.00 C ATOM 32 NE ARG A 2 -5.863 -1.709 4.094 1.00 0.00 N ATOM 33 CZ ARG A 2 -7.014 -1.643 3.402 1.00 0.00 C ATOM 34 NH1 ARG A 2 -7.037 -1.626 2.063 1.00 0.00 N ATOM 35 NH2 ARG A 2 -8.171 -1.592 4.072 1.00 0.00 N ATOM 0 H ARG A 2 -1.669 -0.929 4.597 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.913 -3.004 4.916 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.437 -2.912 1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.391 -4.473 2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.689 -3.707 2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.185 -3.758 4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.811 -1.252 4.192 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.480 -1.262 2.572 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.940 -1.713 5.111 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.164 -1.664 1.537 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.928 -1.575 1.569 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.171 -1.603 5.092 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.053 -1.542 3.563 1.00 0.00 H new ATOM 49 N TRP A 3 0.249 -3.941 2.605 1.00 0.00 N ATOM 50 CA TRP A 3 1.329 -4.866 2.277 1.00 0.00 C ATOM 51 C TRP A 3 2.325 -4.228 1.292 1.00 0.00 C ATOM 52 O TRP A 3 3.265 -4.892 0.859 1.00 0.00 O ATOM 53 CB TRP A 3 0.707 -6.168 1.733 1.00 0.00 C ATOM 54 CG TRP A 3 -0.116 -6.039 0.480 1.00 0.00 C ATOM 55 CD1 TRP A 3 -1.459 -5.889 0.419 1.00 0.00 C ATOM 56 CD2 TRP A 3 0.329 -6.046 -0.910 1.00 0.00 C ATOM 57 NE1 TRP A 3 -1.861 -5.723 -0.888 1.00 0.00 N ATOM 58 CE2 TRP A 3 -0.792 -5.789 -1.755 1.00 0.00 C ATOM 59 CE3 TRP A 3 1.576 -6.248 -1.540 1.00 0.00 C ATOM 60 CZ2 TRP A 3 -0.672 -5.668 -3.147 1.00 0.00 C ATOM 61 CZ3 TRP A 3 1.708 -6.131 -2.937 1.00 0.00 C ATOM 62 CH2 TRP A 3 0.592 -5.829 -3.739 1.00 0.00 C ATOM 0 H TRP A 3 -0.123 -3.474 1.778 1.00 0.00 H new ATOM 0 HA TRP A 3 1.906 -5.103 3.170 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.512 -6.878 1.543 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.079 -6.599 2.512 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.121 -5.898 1.272 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.827 -5.571 -1.177 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.441 -6.496 -0.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.539 -5.454 -3.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.675 -6.274 -3.397 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.707 -5.721 -4.807 1.00 0.00 H new ATOM 73 N PHE A 4 2.135 -2.938 0.964 1.00 0.00 N ATOM 74 CA PHE A 4 2.930 -2.175 0.013 1.00 0.00 C ATOM 75 C PHE A 4 3.207 -0.756 0.546 1.00 0.00 C ATOM 76 O PHE A 4 2.729 -0.384 1.619 1.00 0.00 O ATOM 77 CB PHE A 4 2.237 -2.201 -1.363 1.00 0.00 C ATOM 78 CG PHE A 4 0.859 -1.563 -1.465 1.00 0.00 C ATOM 79 CD1 PHE A 4 -0.287 -2.292 -1.091 1.00 0.00 C ATOM 80 CD2 PHE A 4 0.706 -0.273 -2.007 1.00 0.00 C ATOM 81 CE1 PHE A 4 -1.569 -1.733 -1.241 1.00 0.00 C ATOM 82 CE2 PHE A 4 -0.576 0.275 -2.186 1.00 0.00 C ATOM 83 CZ PHE A 4 -1.714 -0.449 -1.792 1.00 0.00 C ATOM 0 H PHE A 4 1.387 -2.383 1.379 1.00 0.00 H new ATOM 0 HA PHE A 4 3.911 -2.632 -0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.892 -1.705 -2.079 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.151 -3.241 -1.677 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.180 -3.288 -0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.578 0.299 -2.287 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.441 -2.291 -0.933 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.687 1.255 -2.627 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.698 -0.019 -1.912 1.00 0.00 H new ATOM 93 N TRP A 5 4.020 0.006 -0.204 1.00 0.00 N ATOM 94 CA TRP A 5 4.613 1.296 0.166 1.00 0.00 C ATOM 95 C TRP A 5 3.625 2.310 0.776 1.00 0.00 C ATOM 96 O TRP A 5 3.970 2.989 1.743 1.00 0.00 O ATOM 97 CB TRP A 5 5.360 1.836 -1.061 1.00 0.00 C ATOM 98 CG TRP A 5 4.483 2.196 -2.216 1.00 0.00 C ATOM 99 CD1 TRP A 5 3.966 3.422 -2.395 1.00 0.00 C ATOM 100 CD2 TRP A 5 3.936 1.370 -3.289 1.00 0.00 C ATOM 101 NE1 TRP A 5 3.094 3.421 -3.461 1.00 0.00 N ATOM 102 CE2 TRP A 5 3.008 2.166 -4.029 1.00 0.00 C ATOM 103 CE3 TRP A 5 4.095 0.025 -3.694 1.00 0.00 C ATOM 104 CZ2 TRP A 5 2.238 1.642 -5.077 1.00 0.00 C ATOM 105 CZ3 TRP A 5 3.336 -0.505 -4.756 1.00 0.00 C ATOM 106 CH2 TRP A 5 2.403 0.295 -5.439 1.00 0.00 C ATOM 0 H TRP A 5 4.296 -0.283 -1.143 1.00 0.00 H new ATOM 0 HA TRP A 5 5.311 1.133 0.987 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.928 2.718 -0.765 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.081 1.087 -1.389 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.200 4.285 -1.790 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.580 4.239 -3.787 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.808 -0.605 -3.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.527 2.266 -5.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.472 -1.536 -5.048 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.814 -0.126 -6.241 1.00 0.00 H new