USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.887 4.930 -0.808 1.00 0.00 N ATOM 9 CA CYS A 2 -1.423 3.532 -0.570 1.00 0.00 C ATOM 10 C CYS A 2 -1.995 2.996 0.745 1.00 0.00 C ATOM 11 O CYS A 2 -2.234 1.814 0.893 1.00 0.00 O ATOM 12 CB CYS A 2 0.100 3.629 -0.485 1.00 0.00 C ATOM 13 SG CYS A 2 0.817 3.395 -2.131 1.00 0.00 S ATOM 0 HA CYS A 2 -1.749 2.853 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.391 4.601 -0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.485 2.874 0.201 1.00 0.00 H new ATOM 18 N CYS A 3 -2.213 3.855 1.702 1.00 0.00 N ATOM 19 CA CYS A 3 -2.763 3.394 3.009 1.00 0.00 C ATOM 20 C CYS A 3 -4.196 2.883 2.835 1.00 0.00 C ATOM 21 O CYS A 3 -4.728 2.200 3.689 1.00 0.00 O ATOM 22 CB CYS A 3 -2.740 4.633 3.904 1.00 0.00 C ATOM 23 SG CYS A 3 -1.093 4.825 4.629 1.00 0.00 S ATOM 0 H CYS A 3 -2.034 4.857 1.636 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.186 2.572 3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.999 5.519 3.324 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.487 4.539 4.692 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.073 5.880 5.388 1.00 0.00 H new ATOM 28 N SER A 4 -4.825 3.205 1.740 1.00 0.00 N ATOM 29 CA SER A 4 -6.223 2.735 1.520 1.00 0.00 C ATOM 30 C SER A 4 -6.267 1.718 0.374 1.00 0.00 C ATOM 31 O SER A 4 -7.205 0.956 0.245 1.00 0.00 O ATOM 32 CB SER A 4 -7.009 3.992 1.155 1.00 0.00 C ATOM 33 OG SER A 4 -7.378 4.676 2.346 1.00 0.00 O ATOM 0 H SER A 4 -4.433 3.772 0.988 1.00 0.00 H new ATOM 0 HA SER A 4 -6.635 2.238 2.398 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.405 4.641 0.521 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.898 3.726 0.584 1.00 0.00 H new ATOM 0 HG SER A 4 -7.881 5.485 2.116 1.00 0.00 H new ATOM 39 N ASP A 5 -5.260 1.700 -0.454 1.00 0.00 N ATOM 40 CA ASP A 5 -5.242 0.731 -1.589 1.00 0.00 C ATOM 41 C ASP A 5 -4.984 -0.686 -1.062 1.00 0.00 C ATOM 42 O ASP A 5 -4.377 -0.858 -0.025 1.00 0.00 O ATOM 43 CB ASP A 5 -4.088 1.195 -2.478 1.00 0.00 C ATOM 44 CG ASP A 5 -4.392 0.852 -3.937 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.537 0.994 -4.332 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.474 0.454 -4.635 1.00 0.00 O ATOM 0 H ASP A 5 -4.448 2.314 -0.395 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.187 0.701 -2.131 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.942 2.270 -2.370 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.160 0.714 -2.167 1.00 0.00 H new ATOM 51 N PRO A 6 -5.449 -1.655 -1.802 1.00 0.00 N ATOM 52 CA PRO A 6 -5.264 -3.066 -1.407 1.00 0.00 C ATOM 53 C PRO A 6 -3.877 -3.535 -1.839 1.00 0.00 C ATOM 54 O PRO A 6 -3.327 -4.475 -1.300 1.00 0.00 O ATOM 55 CB PRO A 6 -6.354 -3.798 -2.181 1.00 0.00 C ATOM 56 CG PRO A 6 -6.650 -2.935 -3.371 1.00 0.00 C ATOM 57 CD PRO A 6 -6.182 -1.531 -3.063 1.00 0.00 C ATOM 0 HA PRO A 6 -5.333 -3.236 -0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.019 -4.789 -2.488 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.244 -3.939 -1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.142 -3.320 -4.255 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.718 -2.941 -3.589 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.543 -1.143 -3.856 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.023 -0.845 -2.967 1.00 0.00 H new ATOM 65 N ARG A 7 -3.309 -2.875 -2.809 1.00 0.00 N ATOM 66 CA ARG A 7 -1.950 -3.264 -3.284 1.00 0.00 C ATOM 67 C ARG A 7 -0.885 -2.576 -2.424 1.00 0.00 C ATOM 68 O ARG A 7 0.212 -3.070 -2.259 1.00 0.00 O ATOM 69 CB ARG A 7 -1.872 -2.766 -4.729 1.00 0.00 C ATOM 70 CG ARG A 7 -3.183 -3.075 -5.456 1.00 0.00 C ATOM 71 CD ARG A 7 -2.918 -3.211 -6.958 1.00 0.00 C ATOM 72 NE ARG A 7 -4.238 -2.975 -7.606 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.344 -2.998 -8.907 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.291 -3.215 -9.649 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.507 -2.803 -9.469 1.00 0.00 N ATOM 0 H ARG A 7 -3.727 -2.082 -3.295 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.779 -4.338 -3.217 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.682 -1.693 -4.744 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.039 -3.244 -5.244 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.617 -3.997 -5.068 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.907 -2.281 -5.275 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.178 -2.486 -7.295 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.530 -4.200 -7.202 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.062 -2.795 -7.032 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.382 -3.367 -9.212 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.378 -3.232 -10.665 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.330 -2.633 -8.891 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.592 -2.821 -10.485 1.00 0.00 H new ATOM 89 N CYS A 8 -1.209 -1.437 -1.875 1.00 0.00 N ATOM 90 CA CYS A 8 -0.226 -0.706 -1.022 1.00 0.00 C ATOM 91 C CYS A 8 -0.527 -0.958 0.458 1.00 0.00 C ATOM 92 O CYS A 8 -0.221 -0.153 1.313 1.00 0.00 O ATOM 93 CB CYS A 8 -0.440 0.766 -1.363 1.00 0.00 C ATOM 94 SG CYS A 8 0.978 1.390 -2.299 1.00 0.00 S ATOM 0 H CYS A 8 -2.114 -0.979 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 8 0.801 -1.026 -1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.353 0.885 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.568 1.346 -0.449 1.00 0.00 H new ATOM 99 N ARG A 9 -1.135 -2.069 0.757 1.00 0.00 N ATOM 100 CA ARG A 9 -1.478 -2.390 2.173 1.00 0.00 C ATOM 101 C ARG A 9 -0.346 -1.980 3.124 1.00 0.00 C ATOM 102 O ARG A 9 -0.588 -1.547 4.232 1.00 0.00 O ATOM 103 CB ARG A 9 -1.673 -3.906 2.198 1.00 0.00 C ATOM 104 CG ARG A 9 -0.434 -4.591 1.620 1.00 0.00 C ATOM 105 CD ARG A 9 -0.528 -6.101 1.854 1.00 0.00 C ATOM 106 NE ARG A 9 -1.873 -6.485 1.341 1.00 0.00 N ATOM 107 CZ ARG A 9 -2.085 -6.568 0.056 1.00 0.00 C ATOM 108 NH1 ARG A 9 -1.121 -6.311 -0.788 1.00 0.00 N ATOM 109 NH2 ARG A 9 -3.265 -6.904 -0.388 1.00 0.00 N ATOM 0 H ARG A 9 -1.413 -2.777 0.077 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.366 -1.852 2.504 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.845 -4.244 3.220 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.555 -4.179 1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.355 -4.382 0.553 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.466 -4.195 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.263 -6.633 1.325 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.424 -6.344 2.911 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.630 -6.683 1.996 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.199 -6.044 -0.443 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.291 -6.377 -1.792 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.020 -7.101 0.269 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.433 -6.969 -1.392 1.00 0.00 H new ATOM 123 N TYR A 10 0.887 -2.121 2.715 1.00 0.00 N ATOM 124 CA TYR A 10 2.012 -1.744 3.621 1.00 0.00 C ATOM 125 C TYR A 10 2.972 -0.773 2.932 1.00 0.00 C ATOM 126 O TYR A 10 3.740 -0.085 3.574 1.00 0.00 O ATOM 127 CB TYR A 10 2.723 -3.057 3.937 1.00 0.00 C ATOM 128 CG TYR A 10 1.936 -3.813 4.977 1.00 0.00 C ATOM 129 CD1 TYR A 10 1.799 -3.289 6.268 1.00 0.00 C ATOM 130 CD2 TYR A 10 1.346 -5.035 4.651 1.00 0.00 C ATOM 131 CE1 TYR A 10 1.069 -3.991 7.232 1.00 0.00 C ATOM 132 CE2 TYR A 10 0.614 -5.739 5.616 1.00 0.00 C ATOM 133 CZ TYR A 10 0.477 -5.217 6.907 1.00 0.00 C ATOM 134 OH TYR A 10 -0.242 -5.909 7.860 1.00 0.00 O ATOM 0 H TYR A 10 1.163 -2.478 1.800 1.00 0.00 H new ATOM 0 HA TYR A 10 1.653 -1.240 4.518 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.822 -3.657 3.032 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.731 -2.859 4.300 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.257 -2.344 6.519 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.454 -5.438 3.655 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.962 -3.587 8.228 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.156 -6.684 5.364 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.587 -6.739 7.470 1.00 0.00 H new ATOM 144 N ARG A 11 2.940 -0.713 1.631 1.00 0.00 N ATOM 145 CA ARG A 11 3.860 0.216 0.911 1.00 0.00 C ATOM 146 C ARG A 11 3.293 1.637 0.900 1.00 0.00 C ATOM 147 O ARG A 11 3.341 2.327 -0.101 1.00 0.00 O ATOM 148 CB ARG A 11 3.952 -0.339 -0.512 1.00 0.00 C ATOM 149 CG ARG A 11 4.409 -1.797 -0.464 1.00 0.00 C ATOM 150 CD ARG A 11 3.770 -2.572 -1.619 1.00 0.00 C ATOM 151 NE ARG A 11 4.833 -3.500 -2.097 1.00 0.00 N ATOM 152 CZ ARG A 11 5.815 -3.050 -2.832 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.871 -1.785 -3.150 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.744 -3.867 -3.249 1.00 0.00 N ATOM 0 H ARG A 11 2.321 -1.263 1.036 1.00 0.00 H new ATOM 0 HA ARG A 11 4.837 0.275 1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.982 -0.267 -1.005 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.653 0.253 -1.100 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.495 -1.851 -0.533 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.128 -2.246 0.489 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.888 -3.120 -1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.446 -1.900 -2.414 1.00 0.00 H new ATOM 0 HE ARG A 11 4.794 -4.489 -1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.147 -1.145 -2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.639 -1.437 -3.724 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.703 -4.856 -3.001 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.511 -3.517 -3.823 1.00 0.00 H new