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 180:sc= -1.28 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.290 0.366 -3.386 1.00 0.00 N ATOM 11 CA PHE A 12 3.590 -0.210 -3.017 1.00 0.00 C ATOM 12 C PHE A 12 4.644 0.876 -2.825 1.00 0.00 C ATOM 13 O PHE A 12 4.372 2.071 -3.013 1.00 0.00 O ATOM 14 CB PHE A 12 4.073 -1.248 -4.056 1.00 0.00 C ATOM 15 CG PHE A 12 3.369 -2.579 -3.963 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.004 -2.679 -4.166 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.081 -3.730 -3.669 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.365 -3.899 -4.078 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.447 -4.951 -3.579 1.00 0.00 C ATOM 20 CZ PHE A 12 2.089 -5.037 -3.784 1.00 0.00 C ATOM 0 HA PHE A 12 3.449 -0.725 -2.067 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.928 -0.841 -5.057 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.144 -1.405 -3.928 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.432 -1.792 -4.396 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.147 -3.670 -3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.299 -3.963 -4.239 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.016 -5.839 -3.348 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.591 -5.993 -3.715 1.00 0.00 H new ATOM 30 N ARG A 13 5.833 0.467 -2.431 1.00 0.00 N ATOM 31 CA ARG A 13 6.930 1.400 -2.214 1.00 0.00 C ATOM 32 C ARG A 13 7.522 1.844 -3.540 1.00 0.00 C ATOM 33 O ARG A 13 7.875 1.013 -4.381 1.00 0.00 O ATOM 34 CB ARG A 13 8.023 0.769 -1.343 1.00 0.00 C ATOM 35 CG ARG A 13 7.532 0.289 0.012 1.00 0.00 C ATOM 36 CD ARG A 13 8.652 -0.360 0.805 1.00 0.00 C ATOM 37 NE ARG A 13 8.195 -0.839 2.110 1.00 0.00 N ATOM 38 CZ ARG A 13 8.987 -0.979 3.179 1.00 0.00 C ATOM 39 NH1 ARG A 13 10.286 -0.690 3.093 1.00 0.00 N ATOM 40 NH2 ARG A 13 8.484 -1.409 4.331 1.00 0.00 N ATOM 0 H ARG A 13 6.069 -0.509 -2.253 1.00 0.00 H new ATOM 0 HA ARG A 13 6.530 2.270 -1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.459 -0.074 -1.879 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.819 1.498 -1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.126 1.131 0.573 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.719 -0.424 -0.125 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.062 -1.194 0.236 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.460 0.358 0.945 1.00 0.00 H new ATOM 0 HE ARG A 13 7.209 -1.082 2.211 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.678 -0.361 2.211 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.888 -0.798 3.910 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.492 -1.633 4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.090 -1.515 5.144 1.00 0.00 H new ATOM 54 N SER A 14 7.628 3.143 -3.725 1.00 0.00 N ATOM 55 CA SER A 14 8.181 3.695 -4.941 1.00 0.00 C ATOM 56 C SER A 14 9.713 3.640 -4.887 1.00 0.00 C ATOM 57 O SER A 14 10.306 3.770 -3.810 1.00 0.00 O ATOM 58 CB SER A 14 7.692 5.138 -5.134 1.00 0.00 C ATOM 59 OG SER A 14 8.084 5.660 -6.392 1.00 0.00 O ATOM 0 H SER A 14 7.335 3.841 -3.041 1.00 0.00 H new ATOM 0 HA SER A 14 7.844 3.103 -5.792 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.606 5.169 -5.050 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.091 5.767 -4.338 1.00 0.00 H new ATOM 0 HG SER A 14 7.755 6.579 -6.482 1.00 0.00 H new ATOM 65 N PRO A 15 10.379 3.422 -6.035 1.00 0.00 N ATOM 66 CA PRO A 15 9.715 3.234 -7.333 1.00 0.00 C ATOM 67 C PRO A 15 8.992 1.884 -7.426 1.00 0.00 C ATOM 68 O PRO A 15 9.491 0.866 -6.936 1.00 0.00 O ATOM 69 CB PRO A 15 10.876 3.286 -8.346 1.00 0.00 C ATOM 70 CG PRO A 15 12.055 3.782 -7.575 1.00 0.00 C ATOM 71 CD PRO A 15 11.832 3.354 -6.161 1.00 0.00 C ATOM 0 HA PRO A 15 8.946 3.987 -7.506 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.071 2.301 -8.771 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.642 3.951 -9.177 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.982 3.364 -7.968 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.139 4.866 -7.646 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.208 2.348 -5.978 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.332 4.015 -5.453 1.00 0.00 H new ATOM 79 N CYS A 16 7.817 1.887 -8.030 1.00 0.00 N ATOM 80 CA CYS A 16 7.036 0.678 -8.192 1.00 0.00 C ATOM 81 C CYS A 16 6.554 0.547 -9.661 1.00 0.00 C ATOM 82 O CYS A 16 5.797 1.397 -10.138 1.00 0.00 O ATOM 83 CB CYS A 16 5.836 0.731 -7.235 1.00 0.00 C ATOM 84 SG CYS A 16 5.209 2.426 -6.925 1.00 0.00 S ATOM 0 H CYS A 16 7.381 2.723 -8.419 1.00 0.00 H new ATOM 0 HA CYS A 16 7.649 -0.192 -7.957 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.029 0.125 -7.646 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.121 0.280 -6.285 1.00 0.00 H new ATOM 89 N ALA A 17 6.991 -0.504 -10.382 1.00 0.00 N ATOM 90 CA ALA A 17 6.606 -0.675 -11.767 1.00 0.00 C ATOM 91 C ALA A 17 6.144 -2.105 -12.052 1.00 0.00 C ATOM 92 O ALA A 17 6.670 -3.061 -11.480 1.00 0.00 O ATOM 93 CB ALA A 17 7.762 -0.300 -12.678 1.00 0.00 C ATOM 0 H ALA A 17 7.605 -1.233 -10.018 1.00 0.00 H new ATOM 0 HA ALA A 17 5.763 -0.013 -11.965 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.463 -0.432 -13.718 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.036 0.741 -12.508 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.618 -0.940 -12.462 1.00 0.00 H new ATOM 99 N PRO A 18 5.149 -2.270 -12.941 1.00 0.00 N ATOM 100 CA PRO A 18 4.473 -1.162 -13.592 1.00 0.00 C ATOM 101 C PRO A 18 3.255 -0.700 -12.794 1.00 0.00 C ATOM 102 O PRO A 18 2.680 0.350 -13.066 1.00 0.00 O ATOM 103 CB PRO A 18 4.031 -1.753 -14.944 1.00 0.00 C ATOM 104 CG PRO A 18 4.265 -3.242 -14.850 1.00 0.00 C ATOM 105 CD PRO A 18 4.641 -3.550 -13.421 1.00 0.00 C ATOM 0 HA PRO A 18 5.115 -0.286 -13.688 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.981 -1.536 -15.139 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.604 -1.320 -15.764 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.368 -3.790 -15.138 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.059 -3.550 -15.531 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.783 -3.889 -12.840 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.396 -4.334 -13.361 1.00 0.00 H new ATOM 113 N PHE A 19 2.873 -1.495 -11.808 1.00 0.00 N ATOM 114 CA PHE A 19 1.727 -1.184 -10.976 1.00 0.00 C ATOM 115 C PHE A 19 2.203 -0.859 -9.582 1.00 0.00 C ATOM 116 O PHE A 19 3.254 -1.341 -9.153 1.00 0.00 O ATOM 117 CB PHE A 19 0.759 -2.372 -10.925 1.00 0.00 C ATOM 118 CG PHE A 19 0.621 -3.098 -12.231 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.960 -4.436 -12.323 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.171 -2.443 -13.365 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.855 -5.109 -13.519 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.063 -3.113 -14.566 1.00 0.00 C ATOM 123 CZ PHE A 19 0.407 -4.447 -14.644 1.00 0.00 C ATOM 0 H PHE A 19 3.345 -2.366 -11.565 1.00 0.00 H new ATOM 0 HA PHE A 19 1.202 -0.328 -11.400 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.100 -3.074 -10.164 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.223 -2.016 -10.613 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.311 -4.959 -11.446 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.098 -1.398 -13.309 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.123 -6.154 -13.577 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.291 -2.594 -15.445 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.326 -4.972 -15.584 1.00 0.00 H new ATOM 133 N CYS A 20 1.456 -0.053 -8.879 1.00 0.00 N ATOM 134 CA CYS A 20 1.828 0.316 -7.546 1.00 0.00 C ATOM 135 C CYS A 20 0.648 0.141 -6.600 1.00 0.00 C ATOM 136 O CYS A 20 0.069 1.116 -6.120 1.00 0.00 O ATOM 137 CB CYS A 20 2.331 1.753 -7.526 1.00 0.00 C ATOM 138 SG CYS A 20 3.378 2.143 -6.098 1.00 0.00 S ATOM 0 H CYS A 20 0.584 0.360 -9.210 1.00 0.00 H new ATOM 0 HA CYS A 20 2.633 -0.337 -7.208 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.894 1.944 -8.440 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.475 2.428 -7.532 1.00 0.00 H new