USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HE2:sc= -0.431 F(o=-1.8,f=-0.43) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc=-0.00498 (180deg=-0.0905) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.19 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.620 2.060 -1.818 1.00 0.00 N ATOM 11 CA ARG A 2 -3.450 1.318 -2.159 1.00 0.00 C ATOM 12 C ARG A 2 -2.465 2.254 -1.552 1.00 0.00 C ATOM 13 O ARG A 2 -2.839 3.391 -1.259 1.00 0.00 O ATOM 14 CB ARG A 2 -3.161 1.193 -3.677 1.00 0.00 C ATOM 15 CG ARG A 2 -4.166 0.300 -4.422 1.00 0.00 C ATOM 16 CD ARG A 2 -3.786 0.072 -5.894 1.00 0.00 C ATOM 17 NE ARG A 2 -4.795 -0.837 -6.537 1.00 0.00 N ATOM 18 CZ ARG A 2 -5.934 -0.394 -7.155 1.00 0.00 C ATOM 19 NH1 ARG A 2 -6.228 0.936 -7.237 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.792 -1.306 -7.702 1.00 0.00 N ATOM 0 HA ARG A 2 -3.478 0.278 -1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.170 2.187 -4.123 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.157 0.791 -3.816 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.234 -0.663 -3.916 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.155 0.756 -4.374 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.750 1.024 -6.423 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.791 -0.368 -5.960 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.622 -1.842 -6.512 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.593 1.625 -6.833 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.083 1.242 -7.702 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.580 -2.302 -7.647 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.644 -0.990 -8.165 1.00 0.00 H new ATOM 34 N CYS A 3 -1.211 1.828 -1.345 1.00 0.00 N ATOM 35 CA CYS A 3 -0.169 2.702 -0.913 1.00 0.00 C ATOM 36 C CYS A 3 0.899 2.111 -1.747 1.00 0.00 C ATOM 37 O CYS A 3 0.930 0.886 -1.876 1.00 0.00 O ATOM 38 CB CYS A 3 0.201 2.565 0.579 1.00 0.00 C ATOM 39 SG CYS A 3 1.624 3.589 1.052 1.00 0.00 S ATOM 0 H CYS A 3 -0.914 0.861 -1.479 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.393 3.764 -1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.659 2.843 1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.423 1.521 0.799 1.00 0.00 H new ATOM 44 N CYS A 4 1.728 2.958 -2.383 1.00 0.00 N ATOM 45 CA CYS A 4 2.623 2.517 -3.414 1.00 0.00 C ATOM 46 C CYS A 4 3.851 3.362 -3.253 1.00 0.00 C ATOM 47 O CYS A 4 4.343 3.970 -4.201 1.00 0.00 O ATOM 48 CB CYS A 4 2.029 2.684 -4.838 1.00 0.00 C ATOM 49 SG CYS A 4 0.395 1.875 -4.980 1.00 0.00 S ATOM 0 H CYS A 4 1.780 3.957 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 4 2.827 1.451 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.933 3.744 -5.072 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.713 2.257 -5.571 1.00 0.00 H new ATOM 54 N HIS A 5 4.386 3.414 -2.014 1.00 0.00 N ATOM 55 CA HIS A 5 5.697 3.914 -1.752 1.00 0.00 C ATOM 56 C HIS A 5 6.059 3.029 -0.595 1.00 0.00 C ATOM 57 O HIS A 5 5.119 2.464 -0.024 1.00 0.00 O ATOM 58 CB HIS A 5 5.782 5.424 -1.394 1.00 0.00 C ATOM 59 CG HIS A 5 4.933 5.921 -0.244 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.387 5.290 0.824 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 4.673 7.257 -0.090 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.795 6.248 1.602 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.983 7.427 1.030 1.00 0.00 N flip ATOM 0 H HIS A 5 3.892 3.100 -1.179 1.00 0.00 H new ATOM 0 HA HIS A 5 6.357 3.880 -2.619 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.823 5.658 -1.169 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.512 5.995 -2.282 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.412 4.288 1.013 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.979 8.041 -0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.264 6.072 2.526 1.00 0.00 H new ATOM 71 N PRO A 6 7.324 2.835 -0.208 1.00 0.00 N ATOM 72 CA PRO A 6 7.671 1.839 0.800 1.00 0.00 C ATOM 73 C PRO A 6 7.325 2.285 2.195 1.00 0.00 C ATOM 74 O PRO A 6 7.454 1.491 3.125 1.00 0.00 O ATOM 75 CB PRO A 6 9.196 1.683 0.688 1.00 0.00 C ATOM 76 CG PRO A 6 9.497 2.045 -0.768 1.00 0.00 C ATOM 77 CD PRO A 6 8.486 3.157 -1.051 1.00 0.00 C ATOM 0 HA PRO A 6 7.119 0.915 0.628 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.717 2.344 1.380 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.512 0.666 0.920 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.524 2.388 -0.896 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.360 1.193 -1.434 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.895 4.136 -0.802 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.213 3.184 -2.106 1.00 0.00 H new ATOM 85 N ALA A 7 6.896 3.549 2.384 1.00 0.00 N ATOM 86 CA ALA A 7 6.614 4.110 3.684 1.00 0.00 C ATOM 87 C ALA A 7 5.201 3.763 4.067 1.00 0.00 C ATOM 88 O ALA A 7 4.399 4.635 4.395 1.00 0.00 O ATOM 89 CB ALA A 7 6.783 5.644 3.711 1.00 0.00 C ATOM 0 H ALA A 7 6.739 4.202 1.617 1.00 0.00 H new ATOM 0 HA ALA A 7 7.328 3.688 4.391 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.559 6.017 4.710 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.809 5.902 3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.100 6.098 2.993 1.00 0.00 H new ATOM 95 N CYS A 8 4.884 2.459 4.032 1.00 0.00 N ATOM 96 CA CYS A 8 3.622 1.920 4.451 1.00 0.00 C ATOM 97 C CYS A 8 3.984 0.571 4.973 1.00 0.00 C ATOM 98 O CYS A 8 3.868 0.297 6.166 1.00 0.00 O ATOM 99 CB CYS A 8 2.591 1.797 3.305 1.00 0.00 C ATOM 100 SG CYS A 8 1.711 3.368 3.058 1.00 0.00 S ATOM 0 H CYS A 8 5.532 1.746 3.698 1.00 0.00 H new ATOM 0 HA CYS A 8 3.136 2.569 5.179 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.097 1.510 2.383 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.876 1.007 3.536 1.00 0.00 H new ATOM 105 N GLY A 9 4.457 -0.325 4.080 1.00 0.00 N ATOM 106 CA GLY A 9 5.075 -1.565 4.498 1.00 0.00 C ATOM 107 C GLY A 9 4.043 -2.622 4.726 1.00 0.00 C ATOM 108 O GLY A 9 3.966 -3.596 3.983 1.00 0.00 O ATOM 0 H GLY A 9 4.414 -0.197 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.782 -1.898 3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.644 -1.402 5.413 1.00 0.00 H new ATOM 112 N LYS A 10 3.212 -2.450 5.775 1.00 0.00 N ATOM 113 CA LYS A 10 2.250 -3.448 6.196 1.00 0.00 C ATOM 114 C LYS A 10 0.884 -3.061 5.726 1.00 0.00 C ATOM 115 O LYS A 10 -0.114 -3.710 6.028 1.00 0.00 O ATOM 116 CB LYS A 10 2.223 -3.646 7.732 1.00 0.00 C ATOM 117 CG LYS A 10 2.125 -2.343 8.545 1.00 0.00 C ATOM 118 CD LYS A 10 1.962 -2.607 10.053 1.00 0.00 C ATOM 119 CE LYS A 10 1.971 -1.340 10.922 1.00 0.00 C ATOM 120 NZ LYS A 10 3.265 -0.625 10.826 1.00 0.00 N ATOM 0 H LYS A 10 3.202 -1.605 6.346 1.00 0.00 H new ATOM 0 HA LYS A 10 2.558 -4.394 5.750 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.376 -4.283 7.988 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.125 -4.179 8.032 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.021 -1.745 8.378 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.279 -1.757 8.187 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.025 -3.139 10.217 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.765 -3.266 10.383 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.164 -0.677 10.609 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.779 -1.609 11.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.295 0.135 11.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.044 -1.292 11.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.366 -0.216 9.875 1.00 0.00 H new ATOM 134 N TYR A 11 0.842 -1.985 4.936 1.00 0.00 N ATOM 135 CA TYR A 11 -0.356 -1.473 4.322 1.00 0.00 C ATOM 136 C TYR A 11 0.065 -1.126 2.932 1.00 0.00 C ATOM 137 O TYR A 11 -0.334 -0.102 2.389 1.00 0.00 O ATOM 138 CB TYR A 11 -0.906 -0.174 4.977 1.00 0.00 C ATOM 139 CG TYR A 11 -1.348 -0.406 6.398 1.00 0.00 C ATOM 140 CD1 TYR A 11 -2.450 -1.234 6.679 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.696 0.237 7.465 1.00 0.00 C ATOM 142 CE1 TYR A 11 -2.882 -1.427 7.999 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.127 0.051 8.783 1.00 0.00 C ATOM 144 CZ TYR A 11 -2.222 -0.782 9.055 1.00 0.00 C ATOM 145 OH TYR A 11 -2.656 -0.942 10.392 1.00 0.00 O ATOM 0 H TYR A 11 1.673 -1.439 4.708 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.149 -2.216 4.409 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.136 0.597 4.958 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.746 0.200 4.392 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.969 -1.726 5.870 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.147 0.882 7.265 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.723 -2.073 8.203 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.615 0.550 9.593 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.078 -0.421 10.988 1.00 0.00 H new ATOM 155 N TYR A 12 0.920 -1.970 2.328 1.00 0.00 N ATOM 156 CA TYR A 12 1.493 -1.718 1.029 1.00 0.00 C ATOM 157 C TYR A 12 0.582 -2.391 0.045 1.00 0.00 C ATOM 158 O TYR A 12 -0.077 -3.367 0.394 1.00 0.00 O ATOM 159 CB TYR A 12 2.918 -2.331 0.944 1.00 0.00 C ATOM 160 CG TYR A 12 3.694 -1.924 -0.278 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.876 -0.568 -0.600 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.290 -2.906 -1.090 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.631 -0.209 -1.721 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.043 -2.542 -2.214 1.00 0.00 C ATOM 165 CZ TYR A 12 5.208 -1.187 -2.530 1.00 0.00 C ATOM 166 OH TYR A 12 5.960 -0.768 -3.646 1.00 0.00 O ATOM 0 H TYR A 12 1.224 -2.849 2.746 1.00 0.00 H new ATOM 0 HA TYR A 12 1.585 -0.650 0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.480 -2.039 1.831 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.835 -3.418 0.962 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.432 0.198 0.019 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.166 -3.950 -0.845 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.768 0.835 -1.962 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.494 -3.302 -2.834 1.00 0.00 H new ATOM 0 HH TYR A 12 6.305 -1.553 -4.121 1.00 0.00 H new ATOM 176 N SER A 13 0.513 -1.894 -1.205 1.00 0.00 N ATOM 177 CA SER A 13 -0.201 -2.533 -2.250 1.00 0.00 C ATOM 178 C SER A 13 0.589 -2.021 -3.417 1.00 0.00 C ATOM 179 O SER A 13 1.781 -1.745 -3.289 1.00 0.00 O ATOM 180 CB SER A 13 -1.711 -2.157 -2.281 1.00 0.00 C ATOM 181 OG SER A 13 -2.438 -2.841 -3.302 1.00 0.00 O ATOM 0 H SER A 13 0.968 -1.026 -1.488 1.00 0.00 H new ATOM 0 HA SER A 13 -0.264 -3.619 -2.186 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.156 -2.384 -1.312 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.809 -1.082 -2.432 1.00 0.00 H new ATOM 0 HG SER A 13 -3.379 -2.568 -3.273 1.00 0.00 H new ATOM 187 N CYS A 14 -0.067 -1.939 -4.578 1.00 0.00 N ATOM 188 CA CYS A 14 0.504 -1.885 -5.913 1.00 0.00 C ATOM 189 C CYS A 14 1.295 -3.178 -6.204 1.00 0.00 C ATOM 190 O CYS A 14 0.928 -3.935 -7.107 1.00 0.00 O ATOM 191 CB CYS A 14 1.398 -0.666 -6.280 1.00 0.00 C ATOM 192 SG CYS A 14 0.471 0.838 -6.709 1.00 0.00 S ATOM 0 H CYS A 14 -1.086 -1.907 -4.603 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.379 -1.769 -6.542 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.056 -0.446 -5.439 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.036 -0.938 -7.121 1.00 0.00 H new