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= -0.224 F(o=-0.75,f=-0.22) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc=-0.00519 (180deg=-0.0286) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 17:sc= 1.3 USER MOD Single : A 13 SER OG : rot 60:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.711 1.970 -1.221 1.00 0.00 N ATOM 11 CA ARG A 2 -3.577 1.242 -1.682 1.00 0.00 C ATOM 12 C ARG A 2 -2.539 2.198 -1.208 1.00 0.00 C ATOM 13 O ARG A 2 -2.897 3.262 -0.699 1.00 0.00 O ATOM 14 CB ARG A 2 -3.492 1.060 -3.224 1.00 0.00 C ATOM 15 CG ARG A 2 -3.717 2.350 -4.036 1.00 0.00 C ATOM 16 CD ARG A 2 -3.787 2.109 -5.551 1.00 0.00 C ATOM 17 NE ARG A 2 -4.044 3.427 -6.223 1.00 0.00 N ATOM 18 CZ ARG A 2 -4.314 3.541 -7.561 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.348 2.444 -8.370 1.00 0.00 N ATOM 20 NH2 ARG A 2 -4.553 4.776 -8.093 1.00 0.00 N ATOM 0 HA ARG A 2 -3.533 0.210 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.512 0.655 -3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.231 0.320 -3.531 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.643 2.822 -3.707 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.909 3.051 -3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.854 1.674 -5.910 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.581 1.400 -5.787 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.016 4.276 -5.658 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.171 1.518 -7.981 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.551 2.549 -9.364 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.529 5.602 -7.495 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.755 4.872 -9.088 1.00 0.00 H new ATOM 34 N CYS A 3 -1.253 1.874 -1.364 1.00 0.00 N ATOM 35 CA CYS A 3 -0.200 2.797 -1.118 1.00 0.00 C ATOM 36 C CYS A 3 0.825 2.095 -1.931 1.00 0.00 C ATOM 37 O CYS A 3 0.719 0.871 -2.063 1.00 0.00 O ATOM 38 CB CYS A 3 0.249 2.869 0.356 1.00 0.00 C ATOM 39 SG CYS A 3 1.650 4.003 0.608 1.00 0.00 S ATOM 0 H CYS A 3 -0.936 0.953 -1.667 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.433 3.837 -1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.590 3.192 0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.528 1.872 0.696 1.00 0.00 H new ATOM 44 N CYS A 4 1.776 2.847 -2.521 1.00 0.00 N ATOM 45 CA CYS A 4 2.742 2.295 -3.429 1.00 0.00 C ATOM 46 C CYS A 4 4.109 2.831 -3.075 1.00 0.00 C ATOM 47 O CYS A 4 4.987 2.819 -3.932 1.00 0.00 O ATOM 48 CB CYS A 4 2.549 2.718 -4.922 1.00 0.00 C ATOM 49 SG CYS A 4 0.910 2.503 -5.695 1.00 0.00 S ATOM 0 H CYS A 4 1.877 3.850 -2.367 1.00 0.00 H new ATOM 0 HA CYS A 4 2.625 1.215 -3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.816 3.772 -5.003 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.270 2.160 -5.519 1.00 0.00 H new ATOM 54 N HIS A 5 4.356 3.336 -1.843 1.00 0.00 N ATOM 55 CA HIS A 5 5.657 3.895 -1.520 1.00 0.00 C ATOM 56 C HIS A 5 6.148 3.110 -0.337 1.00 0.00 C ATOM 57 O HIS A 5 5.296 2.654 0.428 1.00 0.00 O ATOM 58 CB HIS A 5 5.648 5.427 -1.253 1.00 0.00 C ATOM 59 CG HIS A 5 4.793 5.933 -0.117 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.705 5.534 1.173 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 4.095 7.107 -0.218 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.950 6.465 1.835 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.591 7.403 0.972 1.00 0.00 N flip ATOM 0 H HIS A 5 3.677 3.361 -1.082 1.00 0.00 H new ATOM 0 HA HIS A 5 6.325 3.805 -2.376 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.675 5.742 -1.067 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.323 5.925 -2.166 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.123 4.696 1.577 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.975 7.694 -1.117 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.691 6.439 2.883 1.00 0.00 H new ATOM 71 N PRO A 6 7.447 2.875 -0.120 1.00 0.00 N ATOM 72 CA PRO A 6 7.905 1.767 0.716 1.00 0.00 C ATOM 73 C PRO A 6 7.864 2.114 2.181 1.00 0.00 C ATOM 74 O PRO A 6 8.322 1.316 2.996 1.00 0.00 O ATOM 75 CB PRO A 6 9.353 1.514 0.265 1.00 0.00 C ATOM 76 CG PRO A 6 9.809 2.836 -0.358 1.00 0.00 C ATOM 77 CD PRO A 6 8.523 3.375 -0.981 1.00 0.00 C ATOM 0 HA PRO A 6 7.266 0.891 0.602 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.986 1.235 1.107 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.405 0.699 -0.456 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.213 3.518 0.390 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.588 2.684 -1.105 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.527 4.464 -1.015 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.404 3.024 -2.006 1.00 0.00 H new ATOM 85 N ALA A 7 7.304 3.283 2.548 1.00 0.00 N ATOM 86 CA ALA A 7 7.110 3.657 3.928 1.00 0.00 C ATOM 87 C ALA A 7 5.868 2.977 4.436 1.00 0.00 C ATOM 88 O ALA A 7 5.671 2.822 5.639 1.00 0.00 O ATOM 89 CB ALA A 7 6.913 5.173 4.110 1.00 0.00 C ATOM 0 H ALA A 7 6.979 3.983 1.881 1.00 0.00 H new ATOM 0 HA ALA A 7 8.005 3.358 4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.772 5.397 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.793 5.701 3.742 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.035 5.496 3.550 1.00 0.00 H new ATOM 95 N CYS A 8 4.992 2.553 3.506 1.00 0.00 N ATOM 96 CA CYS A 8 3.719 1.967 3.816 1.00 0.00 C ATOM 97 C CYS A 8 3.891 0.506 4.114 1.00 0.00 C ATOM 98 O CYS A 8 3.454 -0.361 3.358 1.00 0.00 O ATOM 99 CB CYS A 8 2.763 2.120 2.619 1.00 0.00 C ATOM 100 SG CYS A 8 2.041 3.778 2.569 1.00 0.00 S ATOM 0 H CYS A 8 5.174 2.619 2.505 1.00 0.00 H new ATOM 0 HA CYS A 8 3.303 2.476 4.685 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.303 1.927 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.969 1.376 2.686 1.00 0.00 H new ATOM 105 N GLY A 9 4.505 0.190 5.270 1.00 0.00 N ATOM 106 CA GLY A 9 4.729 -1.168 5.703 1.00 0.00 C ATOM 107 C GLY A 9 3.417 -1.828 6.008 1.00 0.00 C ATOM 108 O GLY A 9 2.774 -1.486 6.997 1.00 0.00 O ATOM 0 H GLY A 9 4.856 0.890 5.923 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.255 -1.725 4.927 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.365 -1.177 6.588 1.00 0.00 H new ATOM 112 N LYS A 10 3.001 -2.768 5.120 1.00 0.00 N ATOM 113 CA LYS A 10 1.795 -3.567 5.194 1.00 0.00 C ATOM 114 C LYS A 10 0.574 -2.772 4.831 1.00 0.00 C ATOM 115 O LYS A 10 -0.550 -3.192 5.091 1.00 0.00 O ATOM 116 CB LYS A 10 1.581 -4.338 6.520 1.00 0.00 C ATOM 117 CG LYS A 10 2.759 -5.267 6.863 1.00 0.00 C ATOM 118 CD LYS A 10 2.562 -6.097 8.145 1.00 0.00 C ATOM 119 CE LYS A 10 2.404 -5.276 9.436 1.00 0.00 C ATOM 120 NZ LYS A 10 3.552 -4.361 9.649 1.00 0.00 N ATOM 0 H LYS A 10 3.549 -2.986 4.288 1.00 0.00 H new ATOM 0 HA LYS A 10 1.953 -4.343 4.445 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.438 -3.624 7.331 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.667 -4.928 6.449 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.926 -5.946 6.027 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.662 -4.665 6.969 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.679 -6.724 8.021 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.415 -6.766 8.261 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.482 -4.697 9.388 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.314 -5.951 10.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.452 -3.887 10.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.438 -4.906 9.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.572 -3.648 8.893 1.00 0.00 H new ATOM 134 N TYR A 11 0.791 -1.615 4.183 1.00 0.00 N ATOM 135 CA TYR A 11 -0.261 -0.846 3.555 1.00 0.00 C ATOM 136 C TYR A 11 0.047 -0.811 2.082 1.00 0.00 C ATOM 137 O TYR A 11 -0.859 -0.659 1.258 1.00 0.00 O ATOM 138 CB TYR A 11 -0.408 0.598 4.099 1.00 0.00 C ATOM 139 CG TYR A 11 -1.093 0.566 5.439 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.363 0.341 6.618 1.00 0.00 C ATOM 141 CD2 TYR A 11 -2.486 0.745 5.528 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.009 0.293 7.859 1.00 0.00 C ATOM 143 CE2 TYR A 11 -3.136 0.701 6.769 1.00 0.00 C ATOM 144 CZ TYR A 11 -2.397 0.471 7.938 1.00 0.00 C ATOM 145 OH TYR A 11 -3.028 0.414 9.201 1.00 0.00 O ATOM 0 H TYR A 11 1.716 -1.196 4.088 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.214 -1.328 3.775 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.573 1.064 4.192 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.984 1.204 3.399 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.707 0.204 6.566 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.061 0.918 4.630 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.436 0.118 8.758 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.205 0.844 6.825 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.991 0.557 9.092 1.00 0.00 H new ATOM 155 N TYR A 12 1.343 -0.986 1.706 1.00 0.00 N ATOM 156 CA TYR A 12 1.839 -1.136 0.357 1.00 0.00 C ATOM 157 C TYR A 12 1.051 -2.223 -0.319 1.00 0.00 C ATOM 158 O TYR A 12 1.096 -3.376 0.102 1.00 0.00 O ATOM 159 CB TYR A 12 3.358 -1.495 0.331 1.00 0.00 C ATOM 160 CG TYR A 12 3.916 -1.557 -1.068 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.766 -2.724 -1.837 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.558 -0.447 -1.637 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.158 -2.751 -3.178 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.991 -0.486 -2.969 1.00 0.00 C ATOM 165 CZ TYR A 12 4.744 -1.618 -3.755 1.00 0.00 C ATOM 166 OH TYR A 12 5.025 -1.589 -5.137 1.00 0.00 O ATOM 0 H TYR A 12 2.094 -1.025 2.395 1.00 0.00 H new ATOM 0 HA TYR A 12 1.721 -0.187 -0.165 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.912 -0.754 0.907 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.508 -2.457 0.821 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.343 -3.610 -1.386 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.719 0.442 -1.045 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.009 -3.643 -3.768 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.516 0.359 -3.390 1.00 0.00 H new ATOM 0 HH TYR A 12 4.520 -2.297 -5.588 1.00 0.00 H new ATOM 176 N SER A 13 0.283 -1.852 -1.360 1.00 0.00 N ATOM 177 CA SER A 13 -0.666 -2.774 -1.948 1.00 0.00 C ATOM 178 C SER A 13 -0.520 -2.750 -3.427 1.00 0.00 C ATOM 179 O SER A 13 -1.310 -3.337 -4.162 1.00 0.00 O ATOM 180 CB SER A 13 -2.130 -2.410 -1.608 1.00 0.00 C ATOM 181 OG SER A 13 -2.354 -2.407 -0.202 1.00 0.00 O ATOM 0 H SER A 13 0.310 -0.930 -1.796 1.00 0.00 H new ATOM 0 HA SER A 13 -0.452 -3.761 -1.538 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.366 -1.428 -2.017 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.803 -3.124 -2.083 1.00 0.00 H new ATOM 0 HG SER A 13 -1.766 -1.747 0.221 1.00 0.00 H new ATOM 187 N CYS A 14 0.541 -2.089 -3.905 1.00 0.00 N ATOM 188 CA CYS A 14 0.774 -1.930 -5.320 1.00 0.00 C ATOM 189 C CYS A 14 1.792 -3.004 -5.713 1.00 0.00 C ATOM 190 O CYS A 14 2.918 -2.706 -6.132 1.00 0.00 O ATOM 191 CB CYS A 14 1.300 -0.529 -5.704 1.00 0.00 C ATOM 192 SG CYS A 14 0.178 0.736 -5.043 1.00 0.00 S ATOM 0 H CYS A 14 1.251 -1.656 -3.314 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.171 -2.037 -5.853 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.305 -0.384 -5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.370 -0.439 -6.788 1.00 0.00 H new