USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 hydrogens (2 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 -45:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -0.224 -0.551 -1.411 1.00 0.00 N ATOM 2 CA GLY A 11 0.382 -0.702 -2.745 1.00 0.00 C ATOM 3 C GLY A 11 1.817 -1.157 -2.663 1.00 0.00 C ATOM 4 O GLY A 11 2.343 -1.368 -1.567 1.00 0.00 O ATOM 0 HA2 GLY A 11 -0.194 -1.422 -3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.332 0.249 -3.276 1.00 0.00 H new ATOM 10 N PHE A 12 2.452 -1.319 -3.817 1.00 0.00 N ATOM 11 CA PHE A 12 3.846 -1.751 -3.876 1.00 0.00 C ATOM 12 C PHE A 12 4.781 -0.634 -3.427 1.00 0.00 C ATOM 13 O PHE A 12 4.375 0.526 -3.317 1.00 0.00 O ATOM 14 CB PHE A 12 4.235 -2.211 -5.294 1.00 0.00 C ATOM 15 CG PHE A 12 3.467 -3.414 -5.793 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.257 -3.268 -6.466 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.964 -4.693 -5.592 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.568 -4.374 -6.924 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.275 -5.799 -6.048 1.00 0.00 C ATOM 20 CZ PHE A 12 2.077 -5.639 -6.714 1.00 0.00 C ATOM 0 H PHE A 12 2.024 -1.158 -4.728 1.00 0.00 H new ATOM 0 HA PHE A 12 3.949 -2.598 -3.197 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.080 -1.384 -5.986 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.300 -2.444 -5.308 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.853 -2.280 -6.632 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.901 -4.825 -5.072 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.631 -4.249 -7.446 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.673 -6.789 -5.884 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.538 -6.504 -7.071 1.00 0.00 H new ATOM 30 N ARG A 13 6.029 -0.984 -3.188 1.00 0.00 N ATOM 31 CA ARG A 13 7.022 -0.021 -2.738 1.00 0.00 C ATOM 32 C ARG A 13 7.573 0.767 -3.913 1.00 0.00 C ATOM 33 O ARG A 13 7.869 0.199 -4.962 1.00 0.00 O ATOM 34 CB ARG A 13 8.167 -0.729 -2.011 1.00 0.00 C ATOM 35 CG ARG A 13 7.717 -1.559 -0.827 1.00 0.00 C ATOM 36 CD ARG A 13 8.881 -2.293 -0.196 1.00 0.00 C ATOM 37 NE ARG A 13 8.460 -3.097 0.946 1.00 0.00 N ATOM 38 CZ ARG A 13 9.283 -3.558 1.888 1.00 0.00 C ATOM 39 NH1 ARG A 13 10.586 -3.290 1.832 1.00 0.00 N ATOM 40 NH2 ARG A 13 8.802 -4.288 2.884 1.00 0.00 N ATOM 0 H ARG A 13 6.384 -1.934 -3.298 1.00 0.00 H new ATOM 0 HA ARG A 13 6.535 0.667 -2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.690 -1.374 -2.717 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.884 0.017 -1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.246 -0.913 -0.085 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.963 -2.277 -1.149 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.351 -2.936 -0.940 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.634 -1.573 0.124 1.00 0.00 H new ATOM 0 HE ARG A 13 7.469 -3.322 1.029 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.959 -2.729 1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.211 -3.645 2.555 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.804 -4.496 2.928 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.429 -4.642 3.606 1.00 0.00 H new ATOM 54 N SER A 14 7.698 2.066 -3.740 1.00 0.00 N ATOM 55 CA SER A 14 8.230 2.927 -4.776 1.00 0.00 C ATOM 56 C SER A 14 9.766 2.926 -4.745 1.00 0.00 C ATOM 57 O SER A 14 10.370 2.879 -3.666 1.00 0.00 O ATOM 58 CB SER A 14 7.692 4.344 -4.599 1.00 0.00 C ATOM 59 OG SER A 14 6.272 4.344 -4.599 1.00 0.00 O ATOM 0 H SER A 14 7.436 2.553 -2.883 1.00 0.00 H new ATOM 0 HA SER A 14 7.911 2.547 -5.746 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.061 4.764 -3.663 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.061 4.982 -5.402 1.00 0.00 H new ATOM 0 HG SER A 14 5.945 3.783 -5.333 1.00 0.00 H new ATOM 65 N PRO A 15 10.425 2.958 -5.925 1.00 0.00 N ATOM 66 CA PRO A 15 9.752 2.995 -7.236 1.00 0.00 C ATOM 67 C PRO A 15 9.025 1.683 -7.545 1.00 0.00 C ATOM 68 O PRO A 15 9.605 0.597 -7.434 1.00 0.00 O ATOM 69 CB PRO A 15 10.906 3.207 -8.232 1.00 0.00 C ATOM 70 CG PRO A 15 12.070 3.625 -7.398 1.00 0.00 C ATOM 71 CD PRO A 15 11.880 2.965 -6.071 1.00 0.00 C ATOM 0 HA PRO A 15 8.988 3.772 -7.278 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.124 2.292 -8.782 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.655 3.970 -8.969 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.010 3.317 -7.856 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.106 4.709 -7.293 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.294 1.957 -6.057 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.365 3.520 -5.269 1.00 0.00 H new ATOM 79 N CYS A 16 7.770 1.786 -7.935 1.00 0.00 N ATOM 80 CA CYS A 16 6.953 0.620 -8.197 1.00 0.00 C ATOM 81 C CYS A 16 6.554 0.554 -9.692 1.00 0.00 C ATOM 82 O CYS A 16 5.858 1.442 -10.180 1.00 0.00 O ATOM 83 CB CYS A 16 5.697 0.720 -7.322 1.00 0.00 C ATOM 84 SG CYS A 16 5.194 2.452 -6.976 1.00 0.00 S ATOM 0 H CYS A 16 7.291 2.675 -8.078 1.00 0.00 H new ATOM 0 HA CYS A 16 7.513 -0.285 -7.963 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.875 0.201 -7.816 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.877 0.205 -6.378 1.00 0.00 H new ATOM 89 N ALA A 17 6.998 -0.490 -10.422 1.00 0.00 N ATOM 90 CA ALA A 17 6.647 -0.633 -11.821 1.00 0.00 C ATOM 91 C ALA A 17 6.185 -2.059 -12.119 1.00 0.00 C ATOM 92 O ALA A 17 6.723 -3.014 -11.561 1.00 0.00 O ATOM 93 CB ALA A 17 7.830 -0.265 -12.705 1.00 0.00 C ATOM 0 H ALA A 17 7.594 -1.232 -10.056 1.00 0.00 H new ATOM 0 HA ALA A 17 5.824 0.047 -12.038 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.550 -0.378 -13.752 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.118 0.769 -12.515 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.670 -0.923 -12.481 1.00 0.00 H new ATOM 99 N PRO A 18 5.166 -2.226 -12.983 1.00 0.00 N ATOM 100 CA PRO A 18 4.446 -1.127 -13.597 1.00 0.00 C ATOM 101 C PRO A 18 3.180 -0.777 -12.811 1.00 0.00 C ATOM 102 O PRO A 18 2.440 0.138 -13.169 1.00 0.00 O ATOM 103 CB PRO A 18 4.077 -1.685 -14.982 1.00 0.00 C ATOM 104 CG PRO A 18 4.251 -3.184 -14.889 1.00 0.00 C ATOM 105 CD PRO A 18 4.671 -3.508 -13.471 1.00 0.00 C ATOM 0 HA PRO A 18 5.033 -0.209 -13.634 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.051 -1.427 -15.246 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.720 -1.265 -15.755 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.321 -3.694 -15.139 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.003 -3.527 -15.599 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.835 -3.873 -12.874 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.443 -4.277 -13.443 1.00 0.00 H new ATOM 113 N PHE A 19 2.939 -1.521 -11.743 1.00 0.00 N ATOM 114 CA PHE A 19 1.782 -1.300 -10.898 1.00 0.00 C ATOM 115 C PHE A 19 2.245 -0.868 -9.528 1.00 0.00 C ATOM 116 O PHE A 19 3.319 -1.269 -9.076 1.00 0.00 O ATOM 117 CB PHE A 19 0.939 -2.579 -10.767 1.00 0.00 C ATOM 118 CG PHE A 19 0.793 -3.356 -12.044 1.00 0.00 C ATOM 119 CD1 PHE A 19 1.293 -4.644 -12.140 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.166 -2.799 -13.146 1.00 0.00 C ATOM 121 CE1 PHE A 19 1.172 -5.363 -13.310 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.041 -3.512 -14.322 1.00 0.00 C ATOM 123 CZ PHE A 19 0.547 -4.797 -14.404 1.00 0.00 C ATOM 0 H PHE A 19 3.537 -2.290 -11.441 1.00 0.00 H new ATOM 0 HA PHE A 19 1.165 -0.525 -11.353 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.392 -3.223 -10.013 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.053 -2.311 -10.403 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.784 -5.091 -11.288 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.230 -1.796 -13.085 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.565 -6.367 -13.371 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.450 -3.068 -15.175 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.453 -5.357 -15.323 1.00 0.00 H new ATOM 133 N CYS A 20 1.465 -0.047 -8.877 1.00 0.00 N ATOM 134 CA CYS A 20 1.808 0.403 -7.558 1.00 0.00 C ATOM 135 C CYS A 20 0.621 0.248 -6.621 1.00 0.00 C ATOM 136 O CYS A 20 0.615 -0.619 -5.755 1.00 0.00 O ATOM 137 CB CYS A 20 2.298 1.845 -7.590 1.00 0.00 C ATOM 138 SG CYS A 20 3.338 2.302 -6.169 1.00 0.00 S ATOM 0 H CYS A 20 0.587 0.323 -9.241 1.00 0.00 H new ATOM 0 HA CYS A 20 2.622 -0.216 -7.181 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.863 2.006 -8.508 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.436 2.511 -7.626 1.00 0.00 H new HETATM 143 N NH2 A 21 -0.392 1.078 -6.799 1.00 0.00 N TER 146 NH2 A 21