USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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= 0.093 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 -1.697 6.045 -1.647 1.00 0.00 N ATOM 9 CA CYS A 2 -1.769 4.565 -1.482 1.00 0.00 C ATOM 10 C CYS A 2 -1.830 4.202 0.006 1.00 0.00 C ATOM 11 O CYS A 2 -2.259 3.127 0.374 1.00 0.00 O ATOM 12 CB CYS A 2 -0.483 4.029 -2.112 1.00 0.00 C ATOM 13 SG CYS A 2 -0.785 3.637 -3.853 1.00 0.00 S ATOM 0 HA CYS A 2 -2.657 4.141 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.313 4.769 -2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.148 3.139 -1.580 1.00 0.00 H new ATOM 18 N CYS A 3 -1.406 5.093 0.861 1.00 0.00 N ATOM 19 CA CYS A 3 -1.444 4.797 2.322 1.00 0.00 C ATOM 20 C CYS A 3 -2.893 4.702 2.798 1.00 0.00 C ATOM 21 O CYS A 3 -3.204 4.004 3.743 1.00 0.00 O ATOM 22 CB CYS A 3 -0.736 5.975 2.986 1.00 0.00 C ATOM 23 SG CYS A 3 0.855 6.263 2.173 1.00 0.00 S ATOM 0 H CYS A 3 -1.036 6.010 0.612 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.965 3.849 2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.356 6.869 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.583 5.770 4.046 1.00 0.00 H new ATOM 0 HG CYS A 3 1.456 7.268 2.738 1.00 0.00 H new ATOM 28 N SER A 4 -3.781 5.395 2.145 1.00 0.00 N ATOM 29 CA SER A 4 -5.210 5.345 2.552 1.00 0.00 C ATOM 30 C SER A 4 -5.837 4.030 2.088 1.00 0.00 C ATOM 31 O SER A 4 -6.946 3.695 2.454 1.00 0.00 O ATOM 32 CB SER A 4 -5.855 6.527 1.841 1.00 0.00 C ATOM 33 OG SER A 4 -6.691 7.229 2.752 1.00 0.00 O ATOM 0 H SER A 4 -3.578 5.995 1.345 1.00 0.00 H new ATOM 0 HA SER A 4 -5.342 5.397 3.633 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.086 7.193 1.449 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.439 6.178 0.989 1.00 0.00 H new ATOM 0 HG SER A 4 -7.105 7.991 2.295 1.00 0.00 H new ATOM 39 N ASP A 5 -5.132 3.282 1.284 1.00 0.00 N ATOM 40 CA ASP A 5 -5.684 1.988 0.793 1.00 0.00 C ATOM 41 C ASP A 5 -5.038 0.818 1.539 1.00 0.00 C ATOM 42 O ASP A 5 -4.085 0.987 2.274 1.00 0.00 O ATOM 43 CB ASP A 5 -5.324 1.941 -0.693 1.00 0.00 C ATOM 44 CG ASP A 5 -6.170 2.964 -1.454 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.207 3.347 -0.938 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.766 3.346 -2.540 1.00 0.00 O ATOM 0 H ASP A 5 -4.197 3.511 0.946 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.759 1.911 0.955 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.264 2.156 -0.829 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.499 0.941 -1.089 1.00 0.00 H new ATOM 51 N VAL A 6 -5.550 -0.366 1.356 1.00 0.00 N ATOM 52 CA VAL A 6 -4.968 -1.548 2.054 1.00 0.00 C ATOM 53 C VAL A 6 -4.062 -2.327 1.098 1.00 0.00 C ATOM 54 O VAL A 6 -3.116 -2.971 1.507 1.00 0.00 O ATOM 55 CB VAL A 6 -6.170 -2.401 2.468 1.00 0.00 C ATOM 56 CG1 VAL A 6 -5.749 -3.377 3.567 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.289 -1.497 2.995 1.00 0.00 C ATOM 0 H VAL A 6 -6.347 -0.568 0.753 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.359 -1.263 2.912 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.531 -2.957 1.602 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.605 -3.984 3.862 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.956 -4.025 3.194 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.386 -2.819 4.430 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.143 -2.108 3.289 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.929 -0.938 3.859 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.593 -0.801 2.213 1.00 0.00 H new ATOM 67 N ARG A 7 -4.346 -2.271 -0.174 1.00 0.00 N ATOM 68 CA ARG A 7 -3.505 -3.004 -1.162 1.00 0.00 C ATOM 69 C ARG A 7 -2.287 -2.162 -1.548 1.00 0.00 C ATOM 70 O ARG A 7 -1.295 -2.673 -2.030 1.00 0.00 O ATOM 71 CB ARG A 7 -4.418 -3.217 -2.371 1.00 0.00 C ATOM 72 CG ARG A 7 -5.147 -4.555 -2.230 1.00 0.00 C ATOM 73 CD ARG A 7 -4.155 -5.699 -2.452 1.00 0.00 C ATOM 74 NE ARG A 7 -3.918 -5.714 -3.924 1.00 0.00 N ATOM 75 CZ ARG A 7 -2.779 -6.137 -4.410 1.00 0.00 C ATOM 76 NH1 ARG A 7 -1.834 -6.563 -3.615 1.00 0.00 N ATOM 77 NH2 ARG A 7 -2.587 -6.139 -5.701 1.00 0.00 N ATOM 0 H ARG A 7 -5.126 -1.748 -0.573 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.124 -3.946 -0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.140 -2.403 -2.443 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.832 -3.205 -3.290 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.596 -4.635 -1.240 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.959 -4.617 -2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.228 -5.532 -1.903 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.563 -6.649 -2.107 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.650 -5.392 -4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.980 -6.568 -2.606 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.950 -6.891 -4.004 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.323 -5.812 -6.327 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.701 -6.468 -6.084 1.00 0.00 H new ATOM 91 N CYS A 8 -2.355 -0.875 -1.341 1.00 0.00 N ATOM 92 CA CYS A 8 -1.201 0.001 -1.696 1.00 0.00 C ATOM 93 C CYS A 8 -0.410 0.371 -0.440 1.00 0.00 C ATOM 94 O CYS A 8 0.555 1.109 -0.497 1.00 0.00 O ATOM 95 CB CYS A 8 -1.828 1.247 -2.320 1.00 0.00 C ATOM 96 SG CYS A 8 -0.993 1.628 -3.879 1.00 0.00 S ATOM 0 H CYS A 8 -3.160 -0.392 -0.941 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.504 -0.490 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.891 1.083 -2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.745 2.091 -1.635 1.00 0.00 H new ATOM 101 N ARG A 9 -0.809 -0.133 0.695 1.00 0.00 N ATOM 102 CA ARG A 9 -0.081 0.193 1.953 1.00 0.00 C ATOM 103 C ARG A 9 1.423 -0.038 1.771 1.00 0.00 C ATOM 104 O ARG A 9 2.237 0.548 2.454 1.00 0.00 O ATOM 105 CB ARG A 9 -0.647 -0.768 2.999 1.00 0.00 C ATOM 106 CG ARG A 9 -0.376 -2.210 2.566 1.00 0.00 C ATOM 107 CD ARG A 9 0.816 -2.762 3.350 1.00 0.00 C ATOM 108 NE ARG A 9 0.436 -2.616 4.782 1.00 0.00 N ATOM 109 CZ ARG A 9 -0.449 -3.418 5.313 1.00 0.00 C ATOM 110 NH1 ARG A 9 -1.006 -4.351 4.589 1.00 0.00 N ATOM 111 NH2 ARG A 9 -0.774 -3.288 6.569 1.00 0.00 N ATOM 0 H ARG A 9 -1.608 -0.757 0.806 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.209 1.235 2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.190 -0.576 3.970 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.719 -0.607 3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.258 -2.826 2.743 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.170 -2.247 1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.006 -3.805 3.096 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.727 -2.208 3.125 1.00 0.00 H new ATOM 0 HE ARG A 9 0.868 -1.888 5.351 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.751 -4.455 3.607 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.696 -4.976 5.005 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.338 -2.561 7.136 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.465 -3.913 6.984 1.00 0.00 H new ATOM 125 N TYR A 10 1.796 -0.889 0.854 1.00 0.00 N ATOM 126 CA TYR A 10 3.246 -1.155 0.634 1.00 0.00 C ATOM 127 C TYR A 10 3.919 0.066 -0.008 1.00 0.00 C ATOM 128 O TYR A 10 4.310 0.993 0.672 1.00 0.00 O ATOM 129 CB TYR A 10 3.286 -2.364 -0.300 1.00 0.00 C ATOM 130 CG TYR A 10 2.601 -3.530 0.364 1.00 0.00 C ATOM 131 CD1 TYR A 10 3.224 -4.191 1.428 1.00 0.00 C ATOM 132 CD2 TYR A 10 1.345 -3.950 -0.082 1.00 0.00 C ATOM 133 CE1 TYR A 10 2.588 -5.272 2.046 1.00 0.00 C ATOM 134 CE2 TYR A 10 0.708 -5.031 0.535 1.00 0.00 C ATOM 135 CZ TYR A 10 1.329 -5.693 1.600 1.00 0.00 C ATOM 136 OH TYR A 10 0.701 -6.758 2.210 1.00 0.00 O ATOM 0 H TYR A 10 1.161 -1.410 0.249 1.00 0.00 H new ATOM 0 HA TYR A 10 3.782 -1.348 1.564 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.793 -2.126 -1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.318 -2.621 -0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.195 -3.867 1.772 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.866 -3.439 -0.904 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.068 -5.783 2.868 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.263 -5.355 0.190 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.165 -6.918 1.779 1.00 0.00 H new ATOM 146 N ARG A 11 4.059 0.079 -1.306 1.00 0.00 N ATOM 147 CA ARG A 11 4.707 1.248 -1.969 1.00 0.00 C ATOM 148 C ARG A 11 3.818 2.488 -1.832 1.00 0.00 C ATOM 149 O ARG A 11 2.971 2.751 -2.661 1.00 0.00 O ATOM 150 CB ARG A 11 4.849 0.849 -3.437 1.00 0.00 C ATOM 151 CG ARG A 11 3.481 0.456 -4.000 1.00 0.00 C ATOM 152 CD ARG A 11 3.637 -0.764 -4.910 1.00 0.00 C ATOM 153 NE ARG A 11 3.375 -1.935 -4.028 1.00 0.00 N ATOM 154 CZ ARG A 11 3.797 -3.123 -4.370 1.00 0.00 C ATOM 155 NH1 ARG A 11 4.448 -3.292 -5.490 1.00 0.00 N ATOM 156 NH2 ARG A 11 3.566 -4.144 -3.590 1.00 0.00 N ATOM 0 H ARG A 11 3.755 -0.665 -1.934 1.00 0.00 H new ATOM 0 HA ARG A 11 5.671 1.494 -1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.264 1.678 -4.010 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.545 0.015 -3.532 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.792 0.231 -3.186 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.053 1.288 -4.559 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.933 -0.730 -5.741 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.637 -0.810 -5.341 1.00 0.00 H new ATOM 0 HE ARG A 11 2.864 -1.809 -3.154 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.628 -2.495 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.776 -4.221 -5.754 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.057 -4.013 -2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.894 -5.073 -3.855 1.00 0.00 H new