USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 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 1 GLY N :NH3+ -121:sc= 0.0918 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.603 2.775 -4.302 1.00 0.00 N ATOM 2 CA GLY A 1 -0.377 3.081 -3.542 1.00 0.00 C ATOM 3 C GLY A 1 0.081 4.506 -3.743 1.00 0.00 C ATOM 4 O GLY A 1 -0.510 5.251 -4.523 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.352 2.474 -3.646 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.914 3.624 -4.816 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.409 2.011 -4.981 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.556 2.906 -2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.417 2.400 -3.848 1.00 0.00 H new ATOM 10 N PHE A 2 1.138 4.884 -3.044 1.00 0.00 N ATOM 11 CA PHE A 2 1.696 6.218 -3.127 1.00 0.00 C ATOM 12 C PHE A 2 3.198 6.129 -3.132 1.00 0.00 C ATOM 13 O PHE A 2 3.830 6.105 -2.078 1.00 0.00 O ATOM 14 CB PHE A 2 1.260 7.091 -1.945 1.00 0.00 C ATOM 15 CG PHE A 2 -0.222 7.333 -1.854 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.026 6.508 -1.082 1.00 0.00 C ATOM 17 CD2 PHE A 2 -0.808 8.384 -2.532 1.00 0.00 C ATOM 18 CE1 PHE A 2 -2.385 6.730 -0.991 1.00 0.00 C ATOM 19 CE2 PHE A 2 -2.167 8.611 -2.446 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.956 7.783 -1.674 1.00 0.00 C ATOM 0 H PHE A 2 1.634 4.268 -2.400 1.00 0.00 H new ATOM 0 HA PHE A 2 1.330 6.675 -4.046 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.595 6.620 -1.021 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.768 8.053 -2.015 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.583 5.682 -0.546 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.196 9.036 -3.137 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -3.000 6.080 -0.386 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.612 9.436 -2.982 1.00 0.00 H new ATOM 0 HZ PHE A 2 -4.019 7.959 -1.605 1.00 0.00 H new ATOM 30 N ARG A 3 3.763 6.020 -4.297 1.00 0.00 N ATOM 31 CA ARG A 3 5.197 5.960 -4.418 1.00 0.00 C ATOM 32 C ARG A 3 5.722 7.113 -5.249 1.00 0.00 C ATOM 33 O ARG A 3 5.837 7.015 -6.471 1.00 0.00 O ATOM 34 CB ARG A 3 5.638 4.627 -5.015 1.00 0.00 C ATOM 35 CG ARG A 3 5.244 3.423 -4.162 1.00 0.00 C ATOM 36 CD ARG A 3 5.783 2.120 -4.728 1.00 0.00 C ATOM 37 NE ARG A 3 5.059 1.686 -5.928 1.00 0.00 N ATOM 38 CZ ARG A 3 5.603 0.982 -6.919 1.00 0.00 C ATOM 39 NH1 ARG A 3 6.877 0.603 -6.853 1.00 0.00 N ATOM 40 NH2 ARG A 3 4.870 0.651 -7.972 1.00 0.00 N ATOM 0 H ARG A 3 3.256 5.970 -5.181 1.00 0.00 H new ATOM 0 HA ARG A 3 5.618 6.043 -3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.201 4.519 -6.008 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.720 4.634 -5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.619 3.560 -3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.158 3.367 -4.095 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.839 2.242 -4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.717 1.342 -3.967 1.00 0.00 H new ATOM 0 HE ARG A 3 4.074 1.940 -6.009 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.442 0.852 -6.041 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.289 0.064 -7.615 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.892 0.935 -8.022 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.284 0.112 -8.732 1.00 0.00 H new ATOM 54 N SER A 4 5.995 8.216 -4.593 1.00 0.00 N ATOM 55 CA SER A 4 6.575 9.367 -5.255 1.00 0.00 C ATOM 56 C SER A 4 8.065 9.445 -4.945 1.00 0.00 C ATOM 57 O SER A 4 8.470 9.250 -3.796 1.00 0.00 O ATOM 58 CB SER A 4 5.879 10.648 -4.797 1.00 0.00 C ATOM 59 OG SER A 4 4.475 10.548 -4.959 1.00 0.00 O ATOM 0 H SER A 4 5.825 8.344 -3.595 1.00 0.00 H new ATOM 0 HA SER A 4 6.438 9.260 -6.331 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.115 10.840 -3.750 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.255 11.496 -5.370 1.00 0.00 H new ATOM 0 HG SER A 4 4.051 11.379 -4.658 1.00 0.00 H new ATOM 65 N PRO A 5 8.907 9.735 -5.954 1.00 0.00 N ATOM 66 CA PRO A 5 10.362 9.851 -5.761 1.00 0.00 C ATOM 67 C PRO A 5 10.742 11.198 -5.130 1.00 0.00 C ATOM 68 O PRO A 5 11.777 11.790 -5.452 1.00 0.00 O ATOM 69 CB PRO A 5 10.898 9.763 -7.190 1.00 0.00 C ATOM 70 CG PRO A 5 9.810 10.330 -8.035 1.00 0.00 C ATOM 71 CD PRO A 5 8.515 9.961 -7.360 1.00 0.00 C ATOM 0 HA PRO A 5 10.762 9.091 -5.090 1.00 0.00 H new ATOM 0 HB2 PRO A 5 11.823 10.329 -7.302 1.00 0.00 H new ATOM 0 HB3 PRO A 5 11.119 8.732 -7.468 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.909 11.412 -8.122 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.851 9.924 -9.046 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.776 10.758 -7.447 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.073 9.068 -7.801 1.00 0.00 H new ATOM 79 N CYS A 6 9.907 11.647 -4.220 1.00 0.00 N ATOM 80 CA CYS A 6 10.093 12.906 -3.523 1.00 0.00 C ATOM 81 C CYS A 6 9.236 12.916 -2.280 1.00 0.00 C ATOM 82 O CYS A 6 8.727 13.950 -1.871 1.00 0.00 O ATOM 83 CB CYS A 6 9.653 14.048 -4.428 1.00 0.00 C ATOM 84 SG CYS A 6 8.053 13.745 -5.269 1.00 0.00 S ATOM 0 H CYS A 6 9.067 11.143 -3.937 1.00 0.00 H new ATOM 0 HA CYS A 6 11.143 13.024 -3.255 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.576 14.960 -3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.422 14.221 -5.181 1.00 0.00 H new ATOM 89 N ALA A 7 9.121 11.782 -1.648 1.00 0.00 N ATOM 90 CA ALA A 7 8.239 11.664 -0.516 1.00 0.00 C ATOM 91 C ALA A 7 8.982 11.722 0.789 1.00 0.00 C ATOM 92 O ALA A 7 10.156 11.344 0.874 1.00 0.00 O ATOM 93 CB ALA A 7 7.414 10.388 -0.619 1.00 0.00 C ATOM 0 H ALA A 7 9.623 10.929 -1.894 1.00 0.00 H new ATOM 0 HA ALA A 7 7.564 12.520 -0.533 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.752 10.312 0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.819 10.412 -1.532 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.080 9.525 -0.642 1.00 0.00 H new ATOM 99 N PRO A 8 8.301 12.210 1.830 1.00 0.00 N ATOM 100 CA PRO A 8 6.919 12.708 1.719 1.00 0.00 C ATOM 101 C PRO A 8 6.822 14.240 1.518 1.00 0.00 C ATOM 102 O PRO A 8 5.912 14.875 2.050 1.00 0.00 O ATOM 103 CB PRO A 8 6.361 12.335 3.085 1.00 0.00 C ATOM 104 CG PRO A 8 7.515 12.537 4.017 1.00 0.00 C ATOM 105 CD PRO A 8 8.776 12.244 3.221 1.00 0.00 C ATOM 0 HA PRO A 8 6.398 12.292 0.856 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.514 12.966 3.356 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.009 11.304 3.104 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.528 13.557 4.401 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.438 11.873 4.878 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.532 13.015 3.369 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.226 11.296 3.515 1.00 0.00 H new ATOM 113 N PHE A 9 7.723 14.830 0.722 1.00 0.00 N ATOM 114 CA PHE A 9 7.703 16.290 0.544 1.00 0.00 C ATOM 115 C PHE A 9 7.871 16.736 -0.912 1.00 0.00 C ATOM 116 O PHE A 9 8.990 17.009 -1.364 1.00 0.00 O ATOM 117 CB PHE A 9 8.774 16.971 1.400 1.00 0.00 C ATOM 118 CG PHE A 9 8.653 16.708 2.866 1.00 0.00 C ATOM 119 CD1 PHE A 9 7.969 17.584 3.687 1.00 0.00 C ATOM 120 CD2 PHE A 9 9.229 15.589 3.422 1.00 0.00 C ATOM 121 CE1 PHE A 9 7.866 17.351 5.041 1.00 0.00 C ATOM 122 CE2 PHE A 9 9.128 15.344 4.779 1.00 0.00 C ATOM 123 CZ PHE A 9 8.447 16.228 5.588 1.00 0.00 C ATOM 0 H PHE A 9 8.453 14.340 0.206 1.00 0.00 H new ATOM 0 HA PHE A 9 6.710 16.600 0.870 1.00 0.00 H new ATOM 0 HB2 PHE A 9 9.756 16.639 1.064 1.00 0.00 H new ATOM 0 HB3 PHE A 9 8.727 18.047 1.231 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.509 18.463 3.261 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.765 14.895 2.792 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.332 18.046 5.671 1.00 0.00 H new ATOM 0 HE2 PHE A 9 9.582 14.461 5.204 1.00 0.00 H new ATOM 0 HZ PHE A 9 8.369 16.041 6.649 1.00 0.00 H new ATOM 133 N CYS A 10 6.769 16.768 -1.641 1.00 0.00 N ATOM 134 CA CYS A 10 6.734 17.337 -2.982 1.00 0.00 C ATOM 135 C CYS A 10 5.309 17.700 -3.376 1.00 0.00 C ATOM 136 O CYS A 10 4.520 16.842 -3.774 1.00 0.00 O ATOM 137 CB CYS A 10 7.376 16.417 -4.024 1.00 0.00 C ATOM 138 SG CYS A 10 6.703 14.722 -4.107 1.00 0.00 S ATOM 0 H CYS A 10 5.872 16.401 -1.322 1.00 0.00 H new ATOM 0 HA CYS A 10 7.331 18.249 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.268 16.879 -5.005 1.00 0.00 H new ATOM 0 HB3 CYS A 10 8.444 16.354 -3.817 1.00 0.00 H new HETATM 143 N NH2 A 11 4.970 18.967 -3.239 1.00 0.00 N TER 146 NH2 A 11