USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 0.375 0.828 -0.053 1.00 0.00 N ATOM 2 CA GLY A 11 1.502 0.779 -0.998 1.00 0.00 C ATOM 3 C GLY A 11 1.034 0.555 -2.413 1.00 0.00 C ATOM 4 O GLY A 11 0.041 -0.133 -2.638 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.063 1.712 -0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.184 -0.021 -0.710 1.00 0.00 H new ATOM 10 N PHE A 12 1.740 1.129 -3.365 1.00 0.00 N ATOM 11 CA PHE A 12 1.381 0.996 -4.761 1.00 0.00 C ATOM 12 C PHE A 12 2.328 0.073 -5.484 1.00 0.00 C ATOM 13 O PHE A 12 3.525 0.039 -5.193 1.00 0.00 O ATOM 14 CB PHE A 12 1.292 2.360 -5.449 1.00 0.00 C ATOM 15 CG PHE A 12 -0.050 3.004 -5.271 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.425 3.533 -4.047 1.00 0.00 C ATOM 17 CD2 PHE A 12 -0.949 3.056 -6.325 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.671 4.100 -3.874 1.00 0.00 C ATOM 19 CE2 PHE A 12 -2.196 3.625 -6.161 1.00 0.00 C ATOM 20 CZ PHE A 12 -2.558 4.143 -4.932 1.00 0.00 C ATOM 0 H PHE A 12 2.571 1.696 -3.195 1.00 0.00 H new ATOM 0 HA PHE A 12 0.389 0.546 -4.804 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.063 3.017 -5.048 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.497 2.241 -6.513 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.266 3.501 -3.218 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.671 2.647 -7.285 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.952 4.509 -2.915 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.886 3.665 -6.990 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.536 4.582 -4.799 1.00 0.00 H new ATOM 30 N ARG A 13 1.786 -0.665 -6.427 1.00 0.00 N ATOM 31 CA ARG A 13 2.534 -1.670 -7.165 1.00 0.00 C ATOM 32 C ARG A 13 1.660 -2.206 -8.295 1.00 0.00 C ATOM 33 O ARG A 13 0.476 -1.892 -8.348 1.00 0.00 O ATOM 34 CB ARG A 13 3.052 -2.839 -6.255 1.00 0.00 C ATOM 35 CG ARG A 13 1.967 -3.689 -5.545 1.00 0.00 C ATOM 36 CD ARG A 13 1.625 -3.169 -4.123 1.00 0.00 C ATOM 37 NE ARG A 13 0.382 -3.755 -3.587 1.00 0.00 N ATOM 38 CZ ARG A 13 0.060 -3.767 -2.293 1.00 0.00 C ATOM 39 NH1 ARG A 13 0.897 -3.273 -1.389 1.00 0.00 N ATOM 40 NH2 ARG A 13 -1.099 -4.278 -1.906 1.00 0.00 N ATOM 0 H ARG A 13 0.809 -0.588 -6.708 1.00 0.00 H new ATOM 0 HA ARG A 13 3.425 -1.193 -7.573 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.662 -3.504 -6.866 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.707 -2.415 -5.494 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.062 -3.693 -6.152 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.309 -4.722 -5.476 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.450 -3.398 -3.449 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.528 -2.084 -4.151 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.271 -4.177 -4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.792 -2.881 -1.683 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.645 -3.285 -0.401 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.744 -4.662 -2.597 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.347 -4.288 -0.917 1.00 0.00 H new ATOM 54 N SER A 14 2.214 -3.011 -9.186 1.00 0.00 N ATOM 55 CA SER A 14 1.431 -3.526 -10.280 1.00 0.00 C ATOM 56 C SER A 14 0.958 -4.947 -9.975 1.00 0.00 C ATOM 57 O SER A 14 1.702 -5.746 -9.399 1.00 0.00 O ATOM 58 CB SER A 14 2.246 -3.494 -11.573 1.00 0.00 C ATOM 59 OG SER A 14 2.699 -2.177 -11.853 1.00 0.00 O ATOM 0 H SER A 14 3.188 -3.314 -9.169 1.00 0.00 H new ATOM 0 HA SER A 14 0.552 -2.894 -10.410 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.100 -4.166 -11.486 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.637 -3.857 -12.401 1.00 0.00 H new ATOM 0 HG SER A 14 3.220 -2.180 -12.683 1.00 0.00 H new ATOM 65 N PRO A 15 -0.294 -5.276 -10.334 1.00 0.00 N ATOM 66 CA PRO A 15 -1.214 -4.341 -10.973 1.00 0.00 C ATOM 67 C PRO A 15 -2.106 -3.590 -9.969 1.00 0.00 C ATOM 68 O PRO A 15 -2.670 -2.540 -10.290 1.00 0.00 O ATOM 69 CB PRO A 15 -2.059 -5.263 -11.846 1.00 0.00 C ATOM 70 CG PRO A 15 -2.088 -6.578 -11.119 1.00 0.00 C ATOM 71 CD PRO A 15 -0.898 -6.607 -10.179 1.00 0.00 C ATOM 0 HA PRO A 15 -0.690 -3.552 -11.513 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.065 -4.865 -11.980 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.624 -5.372 -12.840 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.019 -6.688 -10.562 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.039 -7.407 -11.825 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.206 -6.789 -9.149 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.197 -7.398 -10.446 1.00 0.00 H new ATOM 79 N CYS A 16 -2.213 -4.114 -8.758 1.00 0.00 N ATOM 80 CA CYS A 16 -3.089 -3.497 -7.745 1.00 0.00 C ATOM 81 C CYS A 16 -2.265 -2.860 -6.633 1.00 0.00 C ATOM 82 O CYS A 16 -1.367 -3.503 -6.075 1.00 0.00 O ATOM 83 CB CYS A 16 -4.070 -4.524 -7.120 1.00 0.00 C ATOM 84 SG CYS A 16 -4.539 -5.911 -8.214 1.00 0.00 S ATOM 0 H CYS A 16 -1.719 -4.950 -8.445 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.670 -2.732 -8.260 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.618 -4.931 -6.216 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.976 -3.999 -6.815 1.00 0.00 H new ATOM 89 N PRO A 17 -2.542 -1.587 -6.289 1.00 0.00 N ATOM 90 CA PRO A 17 -3.548 -0.753 -6.951 1.00 0.00 C ATOM 91 C PRO A 17 -2.940 0.050 -8.118 1.00 0.00 C ATOM 92 O PRO A 17 -1.727 0.051 -8.308 1.00 0.00 O ATOM 93 CB PRO A 17 -3.989 0.213 -5.822 1.00 0.00 C ATOM 94 CG PRO A 17 -3.045 -0.030 -4.672 1.00 0.00 C ATOM 95 CD PRO A 17 -1.915 -0.866 -5.201 1.00 0.00 C ATOM 0 HA PRO A 17 -4.360 -1.339 -7.382 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.939 1.250 -6.155 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.021 0.022 -5.526 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.673 0.913 -4.273 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.555 -0.542 -3.856 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.083 -0.252 -5.547 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.519 -1.541 -4.442 1.00 0.00 H new ATOM 103 N PRO A 18 -3.775 0.757 -8.912 1.00 0.00 N ATOM 104 CA PRO A 18 -5.218 0.781 -8.762 1.00 0.00 C ATOM 105 C PRO A 18 -5.948 -0.083 -9.809 1.00 0.00 C ATOM 106 O PRO A 18 -7.177 -0.149 -9.817 1.00 0.00 O ATOM 107 CB PRO A 18 -5.511 2.254 -9.013 1.00 0.00 C ATOM 108 CG PRO A 18 -4.516 2.655 -10.072 1.00 0.00 C ATOM 109 CD PRO A 18 -3.353 1.672 -9.981 1.00 0.00 C ATOM 0 HA PRO A 18 -5.551 0.386 -7.802 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.536 2.404 -9.353 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.386 2.845 -8.106 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.972 2.624 -11.062 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.172 3.677 -9.912 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.195 1.146 -10.923 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.418 2.175 -9.735 1.00 0.00 H new ATOM 117 N PHE A 19 -5.193 -0.737 -10.683 1.00 0.00 N ATOM 118 CA PHE A 19 -5.787 -1.546 -11.738 1.00 0.00 C ATOM 119 C PHE A 19 -5.906 -2.987 -11.289 1.00 0.00 C ATOM 120 O PHE A 19 -4.973 -3.772 -11.432 1.00 0.00 O ATOM 121 CB PHE A 19 -4.957 -1.466 -13.025 1.00 0.00 C ATOM 122 CG PHE A 19 -4.718 -0.063 -13.508 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.440 0.475 -13.502 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.768 0.719 -13.959 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.215 1.765 -13.940 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.550 2.010 -14.397 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.271 2.534 -14.387 1.00 0.00 C ATOM 0 H PHE A 19 -4.173 -0.723 -10.682 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.782 -1.153 -11.946 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.995 -1.951 -12.856 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.464 -2.028 -13.809 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.611 -0.122 -13.151 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.769 0.314 -13.968 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.215 2.172 -13.933 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.377 2.609 -14.747 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.098 3.544 -14.728 1.00 0.00 H new ATOM 137 N CYS A 20 -7.044 -3.338 -10.745 1.00 0.00 N ATOM 138 CA CYS A 20 -7.223 -4.668 -10.222 1.00 0.00 C ATOM 139 C CYS A 20 -8.517 -5.281 -10.742 1.00 0.00 C ATOM 140 O CYS A 20 -9.592 -5.059 -10.182 1.00 0.00 O ATOM 141 CB CYS A 20 -7.219 -4.625 -8.695 1.00 0.00 C ATOM 142 SG CYS A 20 -6.540 -6.119 -7.914 1.00 0.00 S ATOM 0 H CYS A 20 -7.855 -2.726 -10.653 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.398 -5.295 -10.559 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.640 -3.761 -8.368 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.240 -4.476 -8.343 1.00 0.00 H new HETATM 147 N NH2 A 21 -8.419 -6.033 -11.824 1.00 0.00 N TER 150 NH2 A 21