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 -40:sc= 0.23 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.768 0.362 -3.611 1.00 0.00 N ATOM 11 CA PHE A 12 3.888 -0.500 -3.221 1.00 0.00 C ATOM 12 C PHE A 12 5.164 0.310 -3.026 1.00 0.00 C ATOM 13 O PHE A 12 5.166 1.534 -3.193 1.00 0.00 O ATOM 14 CB PHE A 12 4.117 -1.633 -4.237 1.00 0.00 C ATOM 15 CG PHE A 12 3.015 -2.663 -4.249 1.00 0.00 C ATOM 16 CD1 PHE A 12 1.864 -2.473 -5.004 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.132 -3.821 -3.499 1.00 0.00 C ATOM 18 CE1 PHE A 12 0.858 -3.420 -5.007 1.00 0.00 C ATOM 19 CE2 PHE A 12 2.129 -4.768 -3.498 1.00 0.00 C ATOM 20 CZ PHE A 12 0.990 -4.567 -4.254 1.00 0.00 C ATOM 0 HA PHE A 12 3.623 -0.958 -2.268 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.212 -1.203 -5.234 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.062 -2.127 -4.012 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.755 -1.576 -5.595 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.020 -3.985 -2.907 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.031 -3.262 -5.599 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.234 -5.666 -2.907 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.204 -5.308 -4.255 1.00 0.00 H new ATOM 30 N ARG A 13 6.243 -0.382 -2.678 1.00 0.00 N ATOM 31 CA ARG A 13 7.536 0.257 -2.430 1.00 0.00 C ATOM 32 C ARG A 13 8.006 1.012 -3.668 1.00 0.00 C ATOM 33 O ARG A 13 8.175 0.426 -4.732 1.00 0.00 O ATOM 34 CB ARG A 13 8.585 -0.794 -2.036 1.00 0.00 C ATOM 35 CG ARG A 13 8.174 -1.672 -0.865 1.00 0.00 C ATOM 36 CD ARG A 13 9.219 -2.735 -0.566 1.00 0.00 C ATOM 37 NE ARG A 13 8.763 -3.676 0.465 1.00 0.00 N ATOM 38 CZ ARG A 13 9.442 -4.762 0.855 1.00 0.00 C ATOM 39 NH1 ARG A 13 10.635 -5.031 0.332 1.00 0.00 N ATOM 40 NH2 ARG A 13 8.927 -5.571 1.774 1.00 0.00 N ATOM 0 H ARG A 13 6.250 -1.395 -2.560 1.00 0.00 H new ATOM 0 HA ARG A 13 7.414 0.964 -1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.789 -1.429 -2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 13 9.517 -0.286 -1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.022 -1.052 0.019 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.220 -2.151 -1.086 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.452 -3.282 -1.479 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.141 -2.255 -0.238 1.00 0.00 H new ATOM 0 HE ARG A 13 7.867 -3.489 0.915 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.036 -4.409 -0.369 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.148 -5.860 0.632 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.015 -5.365 2.182 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.443 -6.399 2.072 1.00 0.00 H new ATOM 54 N SER A 14 8.208 2.308 -3.521 1.00 0.00 N ATOM 55 CA SER A 14 8.626 3.149 -4.626 1.00 0.00 C ATOM 56 C SER A 14 10.154 3.156 -4.761 1.00 0.00 C ATOM 57 O SER A 14 10.871 3.167 -3.757 1.00 0.00 O ATOM 58 CB SER A 14 8.099 4.567 -4.423 1.00 0.00 C ATOM 59 OG SER A 14 6.683 4.558 -4.272 1.00 0.00 O ATOM 0 H SER A 14 8.088 2.805 -2.638 1.00 0.00 H new ATOM 0 HA SER A 14 8.211 2.744 -5.549 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.561 5.010 -3.541 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.376 5.189 -5.274 1.00 0.00 H new ATOM 0 HG SER A 14 6.292 3.912 -4.897 1.00 0.00 H new ATOM 65 N PRO A 15 10.677 3.136 -6.005 1.00 0.00 N ATOM 66 CA PRO A 15 9.855 3.110 -7.225 1.00 0.00 C ATOM 67 C PRO A 15 9.168 1.759 -7.418 1.00 0.00 C ATOM 68 O PRO A 15 9.730 0.716 -7.084 1.00 0.00 O ATOM 69 CB PRO A 15 10.874 3.348 -8.342 1.00 0.00 C ATOM 70 CG PRO A 15 12.159 2.840 -7.790 1.00 0.00 C ATOM 71 CD PRO A 15 12.119 3.133 -6.315 1.00 0.00 C ATOM 0 HA PRO A 15 9.052 3.847 -7.197 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.596 2.817 -9.252 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.943 4.405 -8.598 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.267 1.771 -7.973 1.00 0.00 H new ATOM 0 HG3 PRO A 15 13.009 3.332 -8.263 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.652 2.375 -5.740 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.582 4.092 -6.083 1.00 0.00 H new ATOM 79 N CYS A 16 7.959 1.785 -7.931 1.00 0.00 N ATOM 80 CA CYS A 16 7.202 0.570 -8.145 1.00 0.00 C ATOM 81 C CYS A 16 6.639 0.538 -9.583 1.00 0.00 C ATOM 82 O CYS A 16 5.837 1.401 -9.951 1.00 0.00 O ATOM 83 CB CYS A 16 6.065 0.521 -7.118 1.00 0.00 C ATOM 84 SG CYS A 16 5.490 2.180 -6.592 1.00 0.00 S ATOM 0 H CYS A 16 7.475 2.639 -8.210 1.00 0.00 H new ATOM 0 HA CYS A 16 7.847 -0.300 -8.020 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.225 -0.029 -7.542 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.400 -0.034 -6.242 1.00 0.00 H new ATOM 89 N ALA A 17 7.061 -0.441 -10.408 1.00 0.00 N ATOM 90 CA ALA A 17 6.595 -0.515 -11.777 1.00 0.00 C ATOM 91 C ALA A 17 6.173 -1.936 -12.154 1.00 0.00 C ATOM 92 O ALA A 17 6.755 -2.913 -11.677 1.00 0.00 O ATOM 93 CB ALA A 17 7.671 -0.009 -12.727 1.00 0.00 C ATOM 0 H ALA A 17 7.716 -1.176 -10.140 1.00 0.00 H new ATOM 0 HA ALA A 17 5.715 0.122 -11.864 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.308 -0.070 -13.753 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.910 1.027 -12.487 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.567 -0.621 -12.622 1.00 0.00 H new ATOM 99 N PRO A 18 5.140 -2.074 -13.000 1.00 0.00 N ATOM 100 CA PRO A 18 4.357 -0.961 -13.498 1.00 0.00 C ATOM 101 C PRO A 18 3.085 -0.759 -12.674 1.00 0.00 C ATOM 102 O PRO A 18 2.330 0.188 -12.896 1.00 0.00 O ATOM 103 CB PRO A 18 3.996 -1.404 -14.928 1.00 0.00 C ATOM 104 CG PRO A 18 4.331 -2.876 -15.005 1.00 0.00 C ATOM 105 CD PRO A 18 4.699 -3.320 -13.610 1.00 0.00 C ATOM 0 HA PRO A 18 4.896 -0.015 -13.451 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.939 -1.233 -15.134 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.561 -0.836 -15.667 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.480 -3.446 -15.379 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.157 -3.048 -15.695 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.849 -3.754 -13.083 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.488 -4.072 -13.616 1.00 0.00 H new ATOM 113 N PHE A 19 2.858 -1.657 -11.721 1.00 0.00 N ATOM 114 CA PHE A 19 1.675 -1.600 -10.883 1.00 0.00 C ATOM 115 C PHE A 19 2.060 -1.235 -9.464 1.00 0.00 C ATOM 116 O PHE A 19 2.828 -1.948 -8.815 1.00 0.00 O ATOM 117 CB PHE A 19 0.946 -2.952 -10.889 1.00 0.00 C ATOM 118 CG PHE A 19 0.892 -3.610 -12.239 1.00 0.00 C ATOM 119 CD1 PHE A 19 1.498 -4.839 -12.445 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.248 -2.999 -13.303 1.00 0.00 C ATOM 121 CE1 PHE A 19 1.464 -5.445 -13.683 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.210 -3.600 -14.545 1.00 0.00 C ATOM 123 CZ PHE A 19 0.821 -4.825 -14.736 1.00 0.00 C ATOM 0 H PHE A 19 3.484 -2.435 -11.512 1.00 0.00 H new ATOM 0 HA PHE A 19 1.006 -0.837 -11.282 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.442 -3.624 -10.188 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.071 -2.806 -10.526 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.003 -5.328 -11.626 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.230 -2.041 -13.159 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.940 -6.404 -13.829 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.296 -3.114 -15.366 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.796 -5.297 -15.707 1.00 0.00 H new ATOM 133 N CYS A 20 1.543 -0.131 -8.984 1.00 0.00 N ATOM 134 CA CYS A 20 1.846 0.316 -7.663 1.00 0.00 C ATOM 135 C CYS A 20 0.566 0.665 -6.917 1.00 0.00 C ATOM 136 O CYS A 20 0.190 1.830 -6.814 1.00 0.00 O ATOM 137 CB CYS A 20 2.776 1.518 -7.722 1.00 0.00 C ATOM 138 SG CYS A 20 3.536 1.932 -6.132 1.00 0.00 S ATOM 0 H CYS A 20 0.905 0.474 -9.501 1.00 0.00 H new ATOM 0 HA CYS A 20 2.348 -0.487 -7.124 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.563 1.321 -8.450 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.217 2.381 -8.083 1.00 0.00 H new