USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 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 CYS N :NH3+ -175:sc= 0 (180deg=-0.0171) USER MOD Single : A 5 GLN : amide:sc= -2.8! C(o=-2.8!,f=-8.6!) USER MOD Single : A 8 MET CE :methyl -144:sc= -1.62 (180deg=-2.86!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= -0.0651 (180deg=-0.301) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.500 4.830 3.085 1.00 0.00 N ATOM 2 CA CYS A 1 1.181 3.793 3.902 1.00 0.00 C ATOM 3 C CYS A 1 2.658 3.694 3.531 1.00 0.00 C ATOM 4 O CYS A 1 3.523 3.626 4.407 1.00 0.00 O ATOM 5 CB CYS A 1 0.476 2.456 3.668 1.00 0.00 C ATOM 6 SG CYS A 1 0.965 1.127 4.817 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.481 4.940 3.411 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.002 5.736 3.185 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.502 4.542 2.086 1.00 0.00 H new ATOM 0 HA CYS A 1 1.127 4.062 4.957 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.600 2.609 3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.677 2.128 2.648 1.00 0.00 H new ATOM 13 N ARG A 2 2.944 3.701 2.230 1.00 0.00 N ATOM 14 CA ARG A 2 4.323 3.625 1.754 1.00 0.00 C ATOM 15 C ARG A 2 4.433 4.093 0.303 1.00 0.00 C ATOM 16 O ARG A 2 5.034 5.134 0.029 1.00 0.00 O ATOM 17 CB ARG A 2 4.857 2.198 1.887 1.00 0.00 C ATOM 18 CG ARG A 2 6.299 2.037 1.429 1.00 0.00 C ATOM 19 CD ARG A 2 6.761 0.592 1.545 1.00 0.00 C ATOM 20 NE ARG A 2 8.143 0.416 1.101 1.00 0.00 N ATOM 21 CZ ARG A 2 9.191 0.979 1.698 1.00 0.00 C ATOM 22 NH1 ARG A 2 9.021 1.740 2.771 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.412 0.776 1.222 1.00 0.00 N ATOM 0 H ARG A 2 2.243 3.758 1.491 1.00 0.00 H new ATOM 0 HA ARG A 2 4.927 4.289 2.373 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.779 1.887 2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.224 1.527 1.306 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.393 2.369 0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.946 2.677 2.029 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.670 0.265 2.581 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.106 -0.046 0.951 1.00 0.00 H new ATOM 0 HE ARG A 2 8.314 -0.173 0.286 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.084 1.896 3.142 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.827 2.169 3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.547 0.189 0.399 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.216 1.207 1.679 1.00 0.00 H new ATOM 37 N ARG A 3 3.851 3.329 -0.623 1.00 0.00 N ATOM 38 CA ARG A 3 3.896 3.686 -2.040 1.00 0.00 C ATOM 39 C ARG A 3 3.061 2.733 -2.894 1.00 0.00 C ATOM 40 O ARG A 3 3.378 2.485 -4.058 1.00 0.00 O ATOM 41 CB ARG A 3 5.350 3.713 -2.528 1.00 0.00 C ATOM 42 CG ARG A 3 6.164 2.480 -2.150 1.00 0.00 C ATOM 43 CD ARG A 3 5.758 1.254 -2.953 1.00 0.00 C ATOM 44 NE ARG A 3 6.549 0.076 -2.605 1.00 0.00 N ATOM 45 CZ ARG A 3 7.859 -0.027 -2.818 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.526 0.971 -3.386 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.503 -1.131 -2.465 1.00 0.00 N ATOM 0 H ARG A 3 3.347 2.466 -0.419 1.00 0.00 H new ATOM 0 HA ARG A 3 3.463 4.680 -2.148 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.354 3.818 -3.613 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.841 4.597 -2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.223 2.683 -2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.036 2.274 -1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.702 1.044 -2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.873 1.465 -4.016 1.00 0.00 H new ATOM 0 HE ARG A 3 6.069 -0.714 -2.173 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.035 1.821 -3.661 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.530 0.887 -3.547 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.995 -1.901 -2.030 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.507 -1.210 -2.628 1.00 0.00 H new ATOM 61 N TRP A 4 1.984 2.214 -2.315 1.00 0.00 N ATOM 62 CA TRP A 4 1.095 1.297 -3.022 1.00 0.00 C ATOM 63 C TRP A 4 -0.152 0.991 -2.204 1.00 0.00 C ATOM 64 O TRP A 4 -1.272 1.127 -2.697 1.00 0.00 O ATOM 65 CB TRP A 4 1.810 -0.009 -3.409 1.00 0.00 C ATOM 66 CG TRP A 4 2.712 -0.590 -2.353 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.098 -0.018 -1.173 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.337 -1.877 -2.391 1.00 0.00 C ATOM 69 NE1 TRP A 4 3.937 -0.859 -0.492 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.097 -2.010 -1.214 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.328 -2.928 -3.309 1.00 0.00 C ATOM 72 CZ2 TRP A 4 4.843 -3.152 -0.935 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.067 -4.063 -3.030 1.00 0.00 C ATOM 74 CH2 TRP A 4 4.816 -4.166 -1.852 1.00 0.00 C ATOM 0 H TRP A 4 1.704 2.413 -1.355 1.00 0.00 H new ATOM 0 HA TRP A 4 0.791 1.800 -3.940 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.056 -0.753 -3.668 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.400 0.173 -4.307 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.786 0.957 -0.828 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.373 -0.659 0.409 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.754 -2.856 -4.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.422 -3.234 -0.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.066 -4.883 -3.732 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.384 -5.065 -1.663 1.00 0.00 H new ATOM 85 N GLN A 5 0.038 0.587 -0.958 1.00 0.00 N ATOM 86 CA GLN A 5 -1.082 0.277 -0.092 1.00 0.00 C ATOM 87 C GLN A 5 -1.538 1.504 0.684 1.00 0.00 C ATOM 88 O GLN A 5 -1.626 1.474 1.907 1.00 0.00 O ATOM 89 CB GLN A 5 -0.737 -0.856 0.871 1.00 0.00 C ATOM 90 CG GLN A 5 -0.905 -2.244 0.273 1.00 0.00 C ATOM 91 CD GLN A 5 0.199 -2.632 -0.684 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.372 -2.652 -0.322 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.183 -2.960 -1.912 1.00 0.00 N ATOM 0 H GLN A 5 0.955 0.467 -0.527 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.903 -0.049 -0.730 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.294 -0.736 1.203 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.368 -0.773 1.756 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.947 -2.975 1.080 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.860 -2.291 -0.250 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.171 -2.927 -2.165 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.511 -3.245 -2.603 1.00 0.00 H new ATOM 102 N TRP A 6 -1.848 2.580 -0.030 1.00 0.00 N ATOM 103 CA TRP A 6 -2.322 3.796 0.619 1.00 0.00 C ATOM 104 C TRP A 6 -3.834 3.730 0.764 1.00 0.00 C ATOM 105 O TRP A 6 -4.383 3.978 1.836 1.00 0.00 O ATOM 106 CB TRP A 6 -1.907 5.055 -0.157 1.00 0.00 C ATOM 107 CG TRP A 6 -1.165 4.784 -1.433 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.165 4.996 -1.665 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.710 4.283 -2.661 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.482 4.645 -2.954 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.652 4.206 -3.587 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.988 3.885 -3.068 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.832 3.752 -4.891 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.165 3.435 -4.363 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.093 3.372 -5.260 1.00 0.00 C ATOM 0 H TRP A 6 -1.781 2.636 -1.046 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.862 3.863 1.605 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.800 5.635 -0.387 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.282 5.674 0.487 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.865 5.383 -0.940 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.410 4.702 -3.373 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.821 3.929 -2.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.006 3.702 -5.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.148 3.127 -4.688 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.265 3.016 -6.265 1.00 0.00 H new ATOM 126 N ARG A 7 -4.492 3.352 -0.324 1.00 0.00 N ATOM 127 CA ARG A 7 -5.937 3.198 -0.341 1.00 0.00 C ATOM 128 C ARG A 7 -6.268 1.716 -0.427 1.00 0.00 C ATOM 129 O ARG A 7 -7.156 1.215 0.262 1.00 0.00 O ATOM 130 CB ARG A 7 -6.544 3.946 -1.531 1.00 0.00 C ATOM 131 CG ARG A 7 -6.227 5.436 -1.556 1.00 0.00 C ATOM 132 CD ARG A 7 -6.874 6.178 -0.392 1.00 0.00 C ATOM 133 NE ARG A 7 -6.212 5.897 0.880 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.630 6.368 2.052 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.711 7.133 2.117 1.00 0.00 N ATOM 136 NH2 ARG A 7 -5.964 6.075 3.161 1.00 0.00 N ATOM 0 H ARG A 7 -4.040 3.145 -1.215 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.359 3.620 0.571 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.182 3.493 -2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.626 3.816 -1.515 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.147 5.577 -1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.574 5.865 -2.496 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.844 7.250 -0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.925 5.896 -0.323 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.381 5.305 0.869 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.225 7.362 1.267 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.028 7.492 3.017 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.131 5.488 3.116 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.285 6.436 4.059 1.00 0.00 H new ATOM 150 N MET A 8 -5.514 1.021 -1.274 1.00 0.00 N ATOM 151 CA MET A 8 -5.674 -0.411 -1.467 1.00 0.00 C ATOM 152 C MET A 8 -4.730 -1.178 -0.542 1.00 0.00 C ATOM 153 O MET A 8 -3.883 -1.943 -1.000 1.00 0.00 O ATOM 154 CB MET A 8 -5.408 -0.781 -2.928 1.00 0.00 C ATOM 155 CG MET A 8 -4.070 -0.291 -3.456 1.00 0.00 C ATOM 156 SD MET A 8 -3.795 -0.764 -5.174 1.00 0.00 S ATOM 157 CE MET A 8 -2.159 -0.093 -5.456 1.00 0.00 C ATOM 0 H MET A 8 -4.777 1.437 -1.843 1.00 0.00 H new ATOM 0 HA MET A 8 -6.700 -0.686 -1.221 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.453 -1.865 -3.031 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.204 -0.369 -3.547 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.023 0.795 -3.369 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.268 -0.695 -2.838 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.090 0.281 -6.477 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.975 0.723 -4.757 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.414 -0.875 -5.305 1.00 0.00 H new ATOM 167 N LYS A 9 -4.877 -0.941 0.761 1.00 0.00 N ATOM 168 CA LYS A 9 -4.042 -1.579 1.780 1.00 0.00 C ATOM 169 C LYS A 9 -4.282 -3.086 1.862 1.00 0.00 C ATOM 170 O LYS A 9 -4.766 -3.592 2.876 1.00 0.00 O ATOM 171 CB LYS A 9 -4.307 -0.940 3.144 1.00 0.00 C ATOM 172 CG LYS A 9 -3.917 0.524 3.222 1.00 0.00 C ATOM 173 CD LYS A 9 -4.468 1.179 4.477 1.00 0.00 C ATOM 174 CE LYS A 9 -4.049 2.637 4.581 1.00 0.00 C ATOM 175 NZ LYS A 9 -4.624 3.293 5.788 1.00 0.00 N ATOM 0 H LYS A 9 -5.577 -0.303 1.140 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.002 -1.426 1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.367 -1.037 3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.759 -1.493 3.906 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.831 0.614 3.210 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.290 1.049 2.342 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.556 1.112 4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.117 0.636 5.355 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.961 2.701 4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.371 3.172 3.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.316 4.286 5.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.662 3.254 5.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.296 2.798 6.642 1.00 0.00 H new ATOM 189 N LYS A 10 -3.925 -3.802 0.802 1.00 0.00 N ATOM 190 CA LYS A 10 -4.087 -5.248 0.769 1.00 0.00 C ATOM 191 C LYS A 10 -2.908 -5.930 1.452 1.00 0.00 C ATOM 192 O LYS A 10 -3.084 -6.819 2.286 1.00 0.00 O ATOM 193 CB LYS A 10 -4.213 -5.737 -0.676 1.00 0.00 C ATOM 194 CG LYS A 10 -3.054 -5.314 -1.566 1.00 0.00 C ATOM 195 CD LYS A 10 -3.212 -5.838 -2.984 1.00 0.00 C ATOM 196 CE LYS A 10 -3.190 -7.357 -3.024 1.00 0.00 C ATOM 197 NZ LYS A 10 -1.926 -7.910 -2.465 1.00 0.00 N ATOM 0 H LYS A 10 -3.521 -3.403 -0.046 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.999 -5.505 1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.283 -6.825 -0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.143 -5.357 -1.099 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.989 -4.226 -1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.119 -5.682 -1.144 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.150 -5.476 -3.404 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.410 -5.445 -3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.037 -7.747 -2.460 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.310 -7.695 -4.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.852 -8.919 -2.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.115 -7.397 -2.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.927 -7.801 -1.431 1.00 0.00 H new ATOM 211 N LEU A 11 -1.703 -5.498 1.092 1.00 0.00 N ATOM 212 CA LEU A 11 -0.483 -6.049 1.661 1.00 0.00 C ATOM 213 C LEU A 11 -0.029 -5.232 2.865 1.00 0.00 C ATOM 214 O LEU A 11 0.837 -5.656 3.632 1.00 0.00 O ATOM 215 CB LEU A 11 0.621 -6.086 0.601 1.00 0.00 C ATOM 216 CG LEU A 11 1.958 -6.652 1.078 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.811 -8.110 1.487 1.00 0.00 C ATOM 218 CD2 LEU A 11 3.017 -6.502 -0.002 1.00 0.00 C ATOM 0 H LEU A 11 -1.548 -4.762 0.403 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.689 -7.066 1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.273 -6.681 -0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.784 -5.073 0.232 1.00 0.00 H new ATOM 0 HG LEU A 11 2.277 -6.085 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.775 -8.493 1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.086 -8.189 2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.466 -8.694 0.634 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.962 -6.911 0.356 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.704 -7.041 -0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.146 -5.446 -0.241 1.00 0.00 H new ATOM 230 N GLY A 12 -0.613 -4.051 3.014 1.00 0.00 N ATOM 231 CA GLY A 12 -0.254 -3.174 4.112 1.00 0.00 C ATOM 232 C GLY A 12 1.066 -2.476 3.861 1.00 0.00 C ATOM 233 O GLY A 12 1.836 -2.223 4.788 1.00 0.00 O ATOM 0 H GLY A 12 -1.332 -3.683 2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.038 -2.430 4.255 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.191 -3.752 5.034 1.00 0.00 H new ATOM 237 N CYS A 13 1.313 -2.167 2.590 1.00 0.00 N ATOM 238 CA CYS A 13 2.530 -1.491 2.159 1.00 0.00 C ATOM 239 C CYS A 13 3.760 -2.070 2.849 1.00 0.00 C ATOM 240 O CYS A 13 4.787 -2.252 2.163 1.00 0.00 O ATOM 241 CB CYS A 13 2.428 0.012 2.412 1.00 0.00 C ATOM 242 SG CYS A 13 2.772 0.521 4.127 1.00 0.00 S ATOM 0 H CYS A 13 0.670 -2.381 1.828 1.00 0.00 H new ATOM 0 HA CYS A 13 2.641 -1.655 1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.123 0.526 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.425 0.345 2.143 1.00 0.00 H new