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= 0.0837 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -2.362 4.768 -1.189 1.00 0.00 N ATOM 9 CA CYS A 2 -1.717 3.471 -0.837 1.00 0.00 C ATOM 10 C CYS A 2 -2.255 2.946 0.495 1.00 0.00 C ATOM 11 O CYS A 2 -2.611 1.791 0.618 1.00 0.00 O ATOM 12 CB CYS A 2 -0.225 3.780 -0.724 1.00 0.00 C ATOM 13 SG CYS A 2 0.570 3.517 -2.326 1.00 0.00 S ATOM 0 HA CYS A 2 -1.919 2.703 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.080 4.810 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.233 3.141 0.030 1.00 0.00 H new ATOM 18 N CYS A 3 -2.314 3.781 1.493 1.00 0.00 N ATOM 19 CA CYS A 3 -2.828 3.317 2.811 1.00 0.00 C ATOM 20 C CYS A 3 -4.287 2.877 2.676 1.00 0.00 C ATOM 21 O CYS A 3 -4.752 2.006 3.383 1.00 0.00 O ATOM 22 CB CYS A 3 -2.701 4.529 3.733 1.00 0.00 C ATOM 23 SG CYS A 3 -0.999 4.644 4.343 1.00 0.00 S ATOM 0 H CYS A 3 -2.030 4.760 1.454 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.277 2.460 3.199 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.969 5.439 3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.394 4.438 4.570 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.887 5.676 5.126 1.00 0.00 H new ATOM 28 N SER A 4 -5.010 3.464 1.760 1.00 0.00 N ATOM 29 CA SER A 4 -6.435 3.071 1.566 1.00 0.00 C ATOM 30 C SER A 4 -6.548 2.099 0.387 1.00 0.00 C ATOM 31 O SER A 4 -7.625 1.674 0.018 1.00 0.00 O ATOM 32 CB SER A 4 -7.180 4.373 1.262 1.00 0.00 C ATOM 33 OG SER A 4 -6.243 5.429 1.096 1.00 0.00 O ATOM 0 H SER A 4 -4.675 4.199 1.138 1.00 0.00 H new ATOM 0 HA SER A 4 -6.848 2.570 2.441 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.779 4.259 0.359 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.869 4.608 2.073 1.00 0.00 H new ATOM 0 HG SER A 4 -6.720 6.262 0.900 1.00 0.00 H new ATOM 39 N ASP A 5 -5.439 1.744 -0.206 1.00 0.00 N ATOM 40 CA ASP A 5 -5.470 0.801 -1.359 1.00 0.00 C ATOM 41 C ASP A 5 -5.047 -0.596 -0.891 1.00 0.00 C ATOM 42 O ASP A 5 -4.396 -0.734 0.127 1.00 0.00 O ATOM 43 CB ASP A 5 -4.456 1.373 -2.351 1.00 0.00 C ATOM 44 CG ASP A 5 -4.891 1.049 -3.783 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.084 0.924 -4.004 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.023 0.930 -4.632 1.00 0.00 O ATOM 0 H ASP A 5 -4.510 2.069 0.061 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.460 0.702 -1.803 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.376 2.452 -2.221 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.468 0.954 -2.158 1.00 0.00 H new ATOM 51 N PRO A 6 -5.432 -1.592 -1.646 1.00 0.00 N ATOM 52 CA PRO A 6 -5.089 -2.985 -1.296 1.00 0.00 C ATOM 53 C PRO A 6 -3.699 -3.333 -1.825 1.00 0.00 C ATOM 54 O PRO A 6 -2.962 -4.085 -1.218 1.00 0.00 O ATOM 55 CB PRO A 6 -6.166 -3.799 -2.004 1.00 0.00 C ATOM 56 CG PRO A 6 -6.635 -2.946 -3.149 1.00 0.00 C ATOM 57 CD PRO A 6 -6.213 -1.518 -2.881 1.00 0.00 C ATOM 0 HA PRO A 6 -5.060 -3.171 -0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.767 -4.749 -2.361 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.988 -4.033 -1.328 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.206 -3.299 -4.087 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.718 -3.009 -3.251 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.619 -1.119 -3.703 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.077 -0.864 -2.765 1.00 0.00 H new ATOM 65 N ARG A 7 -3.329 -2.786 -2.950 1.00 0.00 N ATOM 66 CA ARG A 7 -1.981 -3.081 -3.512 1.00 0.00 C ATOM 67 C ARG A 7 -0.908 -2.382 -2.672 1.00 0.00 C ATOM 68 O ARG A 7 0.238 -2.784 -2.648 1.00 0.00 O ATOM 69 CB ARG A 7 -2.006 -2.517 -4.934 1.00 0.00 C ATOM 70 CG ARG A 7 -3.319 -2.911 -5.613 1.00 0.00 C ATOM 71 CD ARG A 7 -3.048 -3.287 -7.071 1.00 0.00 C ATOM 72 NE ARG A 7 -4.005 -2.464 -7.861 1.00 0.00 N ATOM 73 CZ ARG A 7 -3.821 -2.295 -9.143 1.00 0.00 C ATOM 74 NH1 ARG A 7 -2.798 -2.849 -9.737 1.00 0.00 N ATOM 75 NH2 ARG A 7 -4.661 -1.572 -9.831 1.00 0.00 N ATOM 0 H ARG A 7 -3.901 -2.148 -3.504 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.751 -4.147 -3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.908 -1.432 -4.908 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.160 -2.900 -5.504 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.774 -3.751 -5.088 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.028 -2.084 -5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.017 -3.071 -7.350 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.208 -4.352 -7.241 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.806 -2.031 -7.400 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.141 -3.415 -9.200 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.656 -2.716 -10.738 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.460 -1.140 -9.368 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.519 -1.439 -10.832 1.00 0.00 H new ATOM 89 N CYS A 8 -1.280 -1.344 -1.975 1.00 0.00 N ATOM 90 CA CYS A 8 -0.298 -0.619 -1.121 1.00 0.00 C ATOM 91 C CYS A 8 -0.585 -0.919 0.350 1.00 0.00 C ATOM 92 O CYS A 8 -0.684 -0.033 1.175 1.00 0.00 O ATOM 93 CB CYS A 8 -0.536 0.854 -1.410 1.00 0.00 C ATOM 94 SG CYS A 8 0.820 1.513 -2.416 1.00 0.00 S ATOM 0 H CYS A 8 -2.227 -0.965 -1.960 1.00 0.00 H new ATOM 0 HA CYS A 8 0.732 -0.913 -1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.484 0.982 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.610 1.410 -0.475 1.00 0.00 H new ATOM 99 N ARG A 9 -0.729 -2.169 0.670 1.00 0.00 N ATOM 100 CA ARG A 9 -1.019 -2.577 2.062 1.00 0.00 C ATOM 101 C ARG A 9 -0.025 -1.916 3.027 1.00 0.00 C ATOM 102 O ARG A 9 -0.353 -0.969 3.714 1.00 0.00 O ATOM 103 CB ARG A 9 -0.863 -4.103 2.010 1.00 0.00 C ATOM 104 CG ARG A 9 -0.548 -4.668 3.390 1.00 0.00 C ATOM 105 CD ARG A 9 -1.839 -5.140 4.061 1.00 0.00 C ATOM 106 NE ARG A 9 -2.238 -4.020 4.956 1.00 0.00 N ATOM 107 CZ ARG A 9 -3.318 -4.117 5.686 1.00 0.00 C ATOM 108 NH1 ARG A 9 -4.049 -5.197 5.638 1.00 0.00 N ATOM 109 NH2 ARG A 9 -3.665 -3.130 6.465 1.00 0.00 N ATOM 0 H ARG A 9 -0.656 -2.941 0.008 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.003 -2.277 2.422 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.780 -4.553 1.630 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.066 -4.367 1.315 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.152 -5.499 3.302 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.065 -3.907 4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.613 -5.351 3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.678 -6.058 4.625 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.668 -3.175 5.000 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.778 -5.969 5.029 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.891 -5.269 6.209 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.094 -2.286 6.503 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.507 -3.203 7.036 1.00 0.00 H new ATOM 123 N TYR A 10 1.180 -2.409 3.089 1.00 0.00 N ATOM 124 CA TYR A 10 2.181 -1.807 4.017 1.00 0.00 C ATOM 125 C TYR A 10 3.117 -0.876 3.250 1.00 0.00 C ATOM 126 O TYR A 10 3.785 -0.036 3.818 1.00 0.00 O ATOM 127 CB TYR A 10 2.959 -2.993 4.584 1.00 0.00 C ATOM 128 CG TYR A 10 2.067 -3.789 5.505 1.00 0.00 C ATOM 129 CD1 TYR A 10 1.403 -3.151 6.558 1.00 0.00 C ATOM 130 CD2 TYR A 10 1.907 -5.164 5.305 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.577 -3.890 7.414 1.00 0.00 C ATOM 132 CE2 TYR A 10 1.081 -5.904 6.160 1.00 0.00 C ATOM 133 CZ TYR A 10 0.417 -5.267 7.215 1.00 0.00 C ATOM 134 OH TYR A 10 -0.396 -5.996 8.059 1.00 0.00 O ATOM 0 H TYR A 10 1.516 -3.200 2.540 1.00 0.00 H new ATOM 0 HA TYR A 10 1.711 -1.213 4.801 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.319 -3.626 3.773 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.836 -2.640 5.126 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.527 -2.089 6.711 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.420 -5.655 4.491 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.064 -3.398 8.227 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.956 -6.966 6.006 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.397 -6.936 7.781 1.00 0.00 H new ATOM 144 N ARG A 11 3.168 -1.025 1.960 1.00 0.00 N ATOM 145 CA ARG A 11 4.058 -0.158 1.140 1.00 0.00 C ATOM 146 C ARG A 11 3.415 1.217 0.933 1.00 0.00 C ATOM 147 O ARG A 11 3.307 1.702 -0.177 1.00 0.00 O ATOM 148 CB ARG A 11 4.200 -0.902 -0.188 1.00 0.00 C ATOM 149 CG ARG A 11 4.611 -2.355 0.087 1.00 0.00 C ATOM 150 CD ARG A 11 3.460 -3.299 -0.278 1.00 0.00 C ATOM 151 NE ARG A 11 4.045 -4.667 -0.197 1.00 0.00 N ATOM 152 CZ ARG A 11 3.278 -5.717 -0.334 1.00 0.00 C ATOM 153 NH1 ARG A 11 2.000 -5.573 -0.560 1.00 0.00 N ATOM 154 NH2 ARG A 11 3.793 -6.914 -0.247 1.00 0.00 N ATOM 0 H ARG A 11 2.630 -1.713 1.433 1.00 0.00 H new ATOM 0 HA ARG A 11 5.024 0.021 1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.258 -0.876 -0.735 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.946 -0.413 -0.814 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.498 -2.607 -0.493 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.873 -2.476 1.138 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.623 -3.186 0.411 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.080 -3.090 -1.278 1.00 0.00 H new ATOM 0 HE ARG A 11 5.045 -4.784 -0.034 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.597 -4.639 -0.630 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.405 -6.395 -0.666 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.791 -7.028 -0.073 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.197 -7.735 -0.353 1.00 0.00 H new