USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 14 SER OG : rot -48:sc= 1.4 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 3.215 -0.350 -3.455 1.00 0.00 N ATOM 11 CA PHE A 12 4.520 -0.983 -3.245 1.00 0.00 C ATOM 12 C PHE A 12 5.635 0.058 -3.125 1.00 0.00 C ATOM 13 O PHE A 12 5.378 1.262 -3.179 1.00 0.00 O ATOM 14 CB PHE A 12 4.831 -1.992 -4.363 1.00 0.00 C ATOM 15 CG PHE A 12 3.901 -3.181 -4.368 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.685 -3.141 -5.043 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.243 -4.340 -3.687 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.838 -4.231 -5.032 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.397 -5.430 -3.677 1.00 0.00 C ATOM 20 CZ PHE A 12 2.194 -5.376 -4.349 1.00 0.00 C ATOM 0 HA PHE A 12 4.472 -1.526 -2.301 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.769 -1.487 -5.327 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.857 -2.342 -4.252 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.401 -2.249 -5.581 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.183 -4.390 -3.158 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.896 -4.188 -5.558 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.677 -6.326 -3.143 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.531 -6.229 -4.341 1.00 0.00 H new ATOM 30 N ARG A 13 6.861 -0.413 -2.947 1.00 0.00 N ATOM 31 CA ARG A 13 8.022 0.470 -2.795 1.00 0.00 C ATOM 32 C ARG A 13 8.290 1.251 -4.076 1.00 0.00 C ATOM 33 O ARG A 13 8.550 0.669 -5.127 1.00 0.00 O ATOM 34 CB ARG A 13 9.261 -0.340 -2.403 1.00 0.00 C ATOM 35 CG ARG A 13 9.088 -1.111 -1.108 1.00 0.00 C ATOM 36 CD ARG A 13 10.200 -2.119 -0.906 1.00 0.00 C ATOM 37 NE ARG A 13 10.042 -2.859 0.347 1.00 0.00 N ATOM 38 CZ ARG A 13 9.474 -4.065 0.448 1.00 0.00 C ATOM 39 NH1 ARG A 13 8.951 -4.653 -0.622 1.00 0.00 N ATOM 40 NH2 ARG A 13 9.417 -4.670 1.625 1.00 0.00 N ATOM 0 H ARG A 13 7.084 -1.407 -2.903 1.00 0.00 H new ATOM 0 HA ARG A 13 7.799 1.183 -2.002 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.499 -1.039 -3.205 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.112 0.334 -2.306 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.070 -0.415 -0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.127 -1.625 -1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.213 -2.818 -1.742 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.161 -1.605 -0.906 1.00 0.00 H new ATOM 0 HE ARG A 13 10.389 -2.425 1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.981 -4.184 -1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.519 -5.573 -0.538 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.806 -4.216 2.451 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.984 -5.590 1.705 1.00 0.00 H new ATOM 54 N SER A 14 8.223 2.566 -3.979 1.00 0.00 N ATOM 55 CA SER A 14 8.427 3.433 -5.123 1.00 0.00 C ATOM 56 C SER A 14 9.918 3.733 -5.325 1.00 0.00 C ATOM 57 O SER A 14 10.661 3.879 -4.351 1.00 0.00 O ATOM 58 CB SER A 14 7.641 4.729 -4.928 1.00 0.00 C ATOM 59 OG SER A 14 6.267 4.447 -4.682 1.00 0.00 O ATOM 0 H SER A 14 8.027 3.061 -3.109 1.00 0.00 H new ATOM 0 HA SER A 14 8.066 2.925 -6.017 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.058 5.292 -4.093 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.737 5.356 -5.814 1.00 0.00 H new ATOM 0 HG SER A 14 5.942 3.800 -5.343 1.00 0.00 H new ATOM 65 N PRO A 15 10.384 3.827 -6.593 1.00 0.00 N ATOM 66 CA PRO A 15 9.540 3.654 -7.793 1.00 0.00 C ATOM 67 C PRO A 15 9.055 2.208 -7.960 1.00 0.00 C ATOM 68 O PRO A 15 9.858 1.274 -7.978 1.00 0.00 O ATOM 69 CB PRO A 15 10.483 4.029 -8.954 1.00 0.00 C ATOM 70 CG PRO A 15 11.633 4.728 -8.312 1.00 0.00 C ATOM 71 CD PRO A 15 11.771 4.123 -6.952 1.00 0.00 C ATOM 0 HA PRO A 15 8.636 4.261 -7.741 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.813 3.142 -9.495 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.982 4.675 -9.675 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.545 4.595 -8.893 1.00 0.00 H new ATOM 0 HG3 PRO A 15 11.451 5.801 -8.246 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.386 3.223 -6.969 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.234 4.813 -6.246 1.00 0.00 H new ATOM 79 N CYS A 16 7.751 2.035 -8.079 1.00 0.00 N ATOM 80 CA CYS A 16 7.157 0.718 -8.204 1.00 0.00 C ATOM 81 C CYS A 16 6.489 0.536 -9.591 1.00 0.00 C ATOM 82 O CYS A 16 5.557 1.267 -9.929 1.00 0.00 O ATOM 83 CB CYS A 16 6.135 0.531 -7.079 1.00 0.00 C ATOM 84 SG CYS A 16 5.372 2.097 -6.520 1.00 0.00 S ATOM 0 H CYS A 16 7.077 2.801 -8.092 1.00 0.00 H new ATOM 0 HA CYS A 16 7.937 -0.039 -8.120 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.351 -0.145 -7.420 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.623 0.051 -6.231 1.00 0.00 H new ATOM 89 N ALA A 17 6.959 -0.442 -10.392 1.00 0.00 N ATOM 90 CA ALA A 17 6.431 -0.667 -11.715 1.00 0.00 C ATOM 91 C ALA A 17 6.094 -2.144 -11.905 1.00 0.00 C ATOM 92 O ALA A 17 6.631 -3.000 -11.201 1.00 0.00 O ATOM 93 CB ALA A 17 7.453 -0.223 -12.755 1.00 0.00 C ATOM 0 H ALA A 17 7.708 -1.082 -10.126 1.00 0.00 H new ATOM 0 HA ALA A 17 5.518 -0.085 -11.839 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.053 -0.394 -13.754 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.666 0.838 -12.626 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.372 -0.796 -12.630 1.00 0.00 H new ATOM 99 N PRO A 18 5.183 -2.464 -12.841 1.00 0.00 N ATOM 100 CA PRO A 18 4.468 -1.457 -13.636 1.00 0.00 C ATOM 101 C PRO A 18 3.447 -0.671 -12.805 1.00 0.00 C ATOM 102 O PRO A 18 3.347 0.550 -12.926 1.00 0.00 O ATOM 103 CB PRO A 18 3.762 -2.284 -14.713 1.00 0.00 C ATOM 104 CG PRO A 18 3.617 -3.639 -14.112 1.00 0.00 C ATOM 105 CD PRO A 18 4.825 -3.838 -13.244 1.00 0.00 C ATOM 0 HA PRO A 18 5.145 -0.703 -14.037 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.792 -1.858 -14.968 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.346 -2.319 -15.633 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.700 -3.710 -13.527 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.562 -4.405 -14.885 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.601 -4.465 -12.381 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.636 -4.322 -13.788 1.00 0.00 H new ATOM 113 N PHE A 19 2.702 -1.370 -11.962 1.00 0.00 N ATOM 114 CA PHE A 19 1.712 -0.724 -11.117 1.00 0.00 C ATOM 115 C PHE A 19 2.156 -0.782 -9.669 1.00 0.00 C ATOM 116 O PHE A 19 3.037 -1.572 -9.312 1.00 0.00 O ATOM 117 CB PHE A 19 0.324 -1.367 -11.282 1.00 0.00 C ATOM 118 CG PHE A 19 -0.030 -1.697 -12.708 1.00 0.00 C ATOM 119 CD1 PHE A 19 -0.444 -2.970 -13.051 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.069 -0.737 -13.705 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.749 -3.287 -14.358 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.240 -1.048 -15.014 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.648 -2.325 -15.341 1.00 0.00 C ATOM 0 H PHE A 19 2.764 -2.381 -11.846 1.00 0.00 H new ATOM 0 HA PHE A 19 1.629 0.318 -11.425 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.284 -2.280 -10.688 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.429 -0.691 -10.878 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.530 -3.727 -12.285 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.391 0.263 -13.455 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.067 -4.288 -14.612 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.162 -0.292 -15.782 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.888 -2.571 -16.365 1.00 0.00 H new ATOM 133 N CYS A 20 1.561 0.042 -8.841 1.00 0.00 N ATOM 134 CA CYS A 20 1.931 0.107 -7.466 1.00 0.00 C ATOM 135 C CYS A 20 0.719 -0.154 -6.578 1.00 0.00 C ATOM 136 O CYS A 20 0.179 0.764 -5.957 1.00 0.00 O ATOM 137 CB CYS A 20 2.516 1.481 -7.183 1.00 0.00 C ATOM 138 SG CYS A 20 3.592 1.547 -5.735 1.00 0.00 S ATOM 0 H CYS A 20 0.811 0.680 -9.109 1.00 0.00 H new ATOM 0 HA CYS A 20 2.676 -0.658 -7.248 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.080 1.809 -8.056 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.699 2.190 -7.047 1.00 0.00 H new