USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 180:sc= -0.871 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.83 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 1.940 2.688 -5.053 1.00 0.00 N ATOM 11 CA PHE A 12 1.285 2.094 -6.195 1.00 0.00 C ATOM 12 C PHE A 12 2.202 1.082 -6.820 1.00 0.00 C ATOM 13 O PHE A 12 3.423 1.252 -6.805 1.00 0.00 O ATOM 14 CB PHE A 12 0.864 3.171 -7.202 1.00 0.00 C ATOM 15 CG PHE A 12 -0.408 3.868 -6.809 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.481 4.607 -5.639 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.536 3.762 -7.597 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.658 5.223 -5.265 1.00 0.00 C ATOM 19 CE2 PHE A 12 -2.715 4.378 -7.230 1.00 0.00 C ATOM 20 CZ PHE A 12 -2.775 5.105 -6.062 1.00 0.00 C ATOM 0 HA PHE A 12 0.376 1.588 -5.870 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.663 3.907 -7.296 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.735 2.714 -8.183 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.394 4.702 -5.012 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.495 3.190 -8.512 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.703 5.796 -4.350 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.589 4.290 -7.858 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.699 5.583 -5.771 1.00 0.00 H new ATOM 30 N ARG A 13 1.634 0.037 -7.372 1.00 0.00 N ATOM 31 CA ARG A 13 2.434 -1.063 -7.873 1.00 0.00 C ATOM 32 C ARG A 13 1.568 -2.041 -8.656 1.00 0.00 C ATOM 33 O ARG A 13 0.346 -1.910 -8.666 1.00 0.00 O ATOM 34 CB ARG A 13 3.218 -1.801 -6.735 1.00 0.00 C ATOM 35 CG ARG A 13 2.373 -2.664 -5.760 1.00 0.00 C ATOM 36 CD ARG A 13 1.940 -1.911 -4.470 1.00 0.00 C ATOM 37 NE ARG A 13 1.119 -2.764 -3.580 1.00 0.00 N ATOM 38 CZ ARG A 13 0.350 -2.302 -2.584 1.00 0.00 C ATOM 39 NH1 ARG A 13 0.290 -1.000 -2.330 1.00 0.00 N ATOM 40 NH2 ARG A 13 -0.362 -3.148 -1.848 1.00 0.00 N ATOM 0 H ARG A 13 0.627 -0.078 -7.487 1.00 0.00 H new ATOM 0 HA ARG A 13 3.180 -0.637 -8.544 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.967 -2.443 -7.198 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.756 -1.054 -6.151 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.482 -3.016 -6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.948 -3.546 -5.479 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.826 -1.573 -3.933 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.374 -1.020 -4.743 1.00 0.00 H new ATOM 0 HE ARG A 13 1.140 -3.772 -3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.831 -0.345 -2.894 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.297 -0.655 -1.571 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.323 -4.149 -2.041 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.947 -2.797 -1.090 1.00 0.00 H new ATOM 54 N SER A 14 2.188 -3.020 -9.303 1.00 0.00 N ATOM 55 CA SER A 14 1.452 -3.958 -10.110 1.00 0.00 C ATOM 56 C SER A 14 1.223 -5.250 -9.326 1.00 0.00 C ATOM 57 O SER A 14 2.074 -5.663 -8.529 1.00 0.00 O ATOM 58 CB SER A 14 2.216 -4.240 -11.416 1.00 0.00 C ATOM 59 OG SER A 14 1.406 -4.923 -12.358 1.00 0.00 O ATOM 0 H SER A 14 3.196 -3.177 -9.279 1.00 0.00 H new ATOM 0 HA SER A 14 0.482 -3.532 -10.364 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.561 -3.300 -11.846 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.103 -4.836 -11.198 1.00 0.00 H new ATOM 0 HG SER A 14 1.921 -5.085 -13.176 1.00 0.00 H new ATOM 65 N PRO A 15 0.064 -5.901 -9.520 1.00 0.00 N ATOM 66 CA PRO A 15 -0.978 -5.422 -10.427 1.00 0.00 C ATOM 67 C PRO A 15 -1.962 -4.458 -9.757 1.00 0.00 C ATOM 68 O PRO A 15 -2.727 -3.776 -10.432 1.00 0.00 O ATOM 69 CB PRO A 15 -1.695 -6.709 -10.820 1.00 0.00 C ATOM 70 CG PRO A 15 -1.556 -7.606 -9.630 1.00 0.00 C ATOM 71 CD PRO A 15 -0.299 -7.183 -8.897 1.00 0.00 C ATOM 0 HA PRO A 15 -0.561 -4.857 -11.261 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.743 -6.522 -11.053 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.246 -7.156 -11.707 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.427 -7.522 -8.980 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.489 -8.649 -9.940 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.480 -7.070 -7.828 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.496 -7.920 -9.010 1.00 0.00 H new ATOM 79 N CYS A 16 -1.927 -4.392 -8.441 1.00 0.00 N ATOM 80 CA CYS A 16 -2.875 -3.550 -7.700 1.00 0.00 C ATOM 81 C CYS A 16 -2.163 -2.834 -6.556 1.00 0.00 C ATOM 82 O CYS A 16 -1.249 -3.394 -5.950 1.00 0.00 O ATOM 83 CB CYS A 16 -4.049 -4.408 -7.141 1.00 0.00 C ATOM 84 SG CYS A 16 -4.451 -5.893 -8.148 1.00 0.00 S ATOM 0 H CYS A 16 -1.263 -4.902 -7.858 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.282 -2.807 -8.386 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.800 -4.727 -6.129 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.938 -3.782 -7.068 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.437 -6.537 -7.597 1.00 0.00 H new ATOM 89 N PRO A 17 -2.544 -1.576 -6.247 1.00 0.00 N ATOM 90 CA PRO A 17 -3.582 -0.825 -6.975 1.00 0.00 C ATOM 91 C PRO A 17 -2.995 -0.017 -8.160 1.00 0.00 C ATOM 92 O PRO A 17 -1.779 -0.010 -8.372 1.00 0.00 O ATOM 93 CB PRO A 17 -4.081 0.128 -5.886 1.00 0.00 C ATOM 94 CG PRO A 17 -2.850 0.464 -5.119 1.00 0.00 C ATOM 95 CD PRO A 17 -2.008 -0.789 -5.112 1.00 0.00 C ATOM 0 HA PRO A 17 -4.345 -1.464 -7.419 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.542 1.018 -6.314 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.831 -0.346 -5.252 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.314 1.291 -5.584 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.096 0.774 -4.103 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.950 -0.562 -5.246 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.101 -1.329 -4.170 1.00 0.00 H new ATOM 103 N PRO A 18 -3.851 0.691 -8.940 1.00 0.00 N ATOM 104 CA PRO A 18 -5.294 0.703 -8.770 1.00 0.00 C ATOM 105 C PRO A 18 -6.035 -0.081 -9.866 1.00 0.00 C ATOM 106 O PRO A 18 -7.262 -0.111 -9.890 1.00 0.00 O ATOM 107 CB PRO A 18 -5.582 2.187 -8.920 1.00 0.00 C ATOM 108 CG PRO A 18 -4.600 2.651 -9.968 1.00 0.00 C ATOM 109 CD PRO A 18 -3.463 1.628 -9.998 1.00 0.00 C ATOM 0 HA PRO A 18 -5.617 0.242 -7.837 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.611 2.363 -9.233 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.440 2.717 -7.978 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.081 2.722 -10.943 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.220 3.644 -9.728 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.385 1.136 -10.967 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.496 2.090 -9.797 1.00 0.00 H new ATOM 117 N PHE A 19 -5.294 -0.698 -10.770 1.00 0.00 N ATOM 118 CA PHE A 19 -5.904 -1.446 -11.856 1.00 0.00 C ATOM 119 C PHE A 19 -6.011 -2.905 -11.479 1.00 0.00 C ATOM 120 O PHE A 19 -5.183 -3.725 -11.865 1.00 0.00 O ATOM 121 CB PHE A 19 -5.107 -1.277 -13.153 1.00 0.00 C ATOM 122 CG PHE A 19 -4.900 0.160 -13.545 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.631 0.716 -13.555 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.976 0.958 -13.893 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.439 2.037 -13.903 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.791 2.279 -14.244 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.520 2.820 -14.248 1.00 0.00 C ATOM 0 H PHE A 19 -4.274 -0.696 -10.774 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.906 -1.053 -12.029 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.136 -1.758 -13.039 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.626 -1.795 -13.960 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.780 0.107 -13.287 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.972 0.541 -13.890 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.444 2.457 -13.905 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.639 2.890 -14.516 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.373 3.855 -14.521 1.00 0.00 H new