USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.515 6.140 -6.073 1.00 0.00 N ATOM 2 CA GLY A 1 1.038 5.164 -5.076 1.00 0.00 C ATOM 3 C GLY A 1 -0.018 4.090 -4.807 1.00 0.00 C ATOM 4 O GLY A 1 -1.056 4.356 -4.234 1.00 0.00 O ATOM 0 H1 GLY A 1 1.234 6.869 -6.255 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.292 5.645 -6.960 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.347 6.588 -5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.953 4.703 -5.448 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.294 5.677 -4.149 1.00 0.00 H new ATOM 8 N CYS A 2 0.240 2.877 -5.215 1.00 0.00 N ATOM 9 CA CYS A 2 -0.749 1.786 -4.982 1.00 0.00 C ATOM 10 C CYS A 2 -0.652 1.284 -3.538 1.00 0.00 C ATOM 11 O CYS A 2 -1.421 0.448 -3.109 1.00 0.00 O ATOM 12 CB CYS A 2 -0.354 0.682 -5.964 1.00 0.00 C ATOM 13 SG CYS A 2 -1.737 -0.469 -6.171 1.00 0.00 S ATOM 0 H CYS A 2 1.092 2.595 -5.699 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.776 2.117 -5.133 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.082 1.117 -6.926 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.523 0.150 -5.596 1.00 0.00 H new ATOM 18 N CYS A 3 0.285 1.794 -2.783 1.00 0.00 N ATOM 19 CA CYS A 3 0.422 1.350 -1.366 1.00 0.00 C ATOM 20 C CYS A 3 -0.915 1.510 -0.639 1.00 0.00 C ATOM 21 O CYS A 3 -1.272 0.715 0.207 1.00 0.00 O ATOM 22 CB CYS A 3 1.475 2.276 -0.757 1.00 0.00 C ATOM 23 SG CYS A 3 2.302 1.432 0.614 1.00 0.00 S ATOM 0 H CYS A 3 0.959 2.497 -3.086 1.00 0.00 H new ATOM 0 HA CYS A 3 0.710 0.302 -1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.204 2.562 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.006 3.194 -0.403 1.00 0.00 H new ATOM 28 N SER A 4 -1.655 2.534 -0.965 1.00 0.00 N ATOM 29 CA SER A 4 -2.970 2.748 -0.295 1.00 0.00 C ATOM 30 C SER A 4 -3.799 1.462 -0.337 1.00 0.00 C ATOM 31 O SER A 4 -4.315 1.011 0.666 1.00 0.00 O ATOM 32 CB SER A 4 -3.655 3.848 -1.104 1.00 0.00 C ATOM 33 OG SER A 4 -3.093 5.108 -0.755 1.00 0.00 O ATOM 0 H SER A 4 -1.406 3.232 -1.666 1.00 0.00 H new ATOM 0 HA SER A 4 -2.857 3.023 0.754 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.528 3.663 -2.171 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.727 3.847 -0.906 1.00 0.00 H new ATOM 0 HG SER A 4 -3.529 5.816 -1.274 1.00 0.00 H new ATOM 39 N GLU A 5 -3.933 0.869 -1.491 1.00 0.00 N ATOM 40 CA GLU A 5 -4.733 -0.385 -1.596 1.00 0.00 C ATOM 41 C GLU A 5 -3.905 -1.585 -1.127 1.00 0.00 C ATOM 42 O GLU A 5 -2.692 -1.557 -1.161 1.00 0.00 O ATOM 43 CB GLU A 5 -5.071 -0.516 -3.081 1.00 0.00 C ATOM 44 CG GLU A 5 -6.421 0.147 -3.357 1.00 0.00 C ATOM 45 CD GLU A 5 -6.786 -0.031 -4.832 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.032 -0.683 -5.533 1.00 0.00 O ATOM 47 OE2 GLU A 5 -7.813 0.490 -5.235 1.00 0.00 O ATOM 0 H GLU A 5 -3.524 1.198 -2.366 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.628 -0.355 -0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.294 -0.048 -3.685 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.105 -1.568 -3.366 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.191 -0.295 -2.725 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.375 1.207 -3.108 1.00 0.00 H new ATOM 54 N PRO A 6 -4.602 -2.603 -0.705 1.00 0.00 N ATOM 55 CA PRO A 6 -3.937 -3.838 -0.221 1.00 0.00 C ATOM 56 C PRO A 6 -3.344 -4.618 -1.397 1.00 0.00 C ATOM 57 O PRO A 6 -2.552 -5.522 -1.219 1.00 0.00 O ATOM 58 CB PRO A 6 -5.071 -4.622 0.434 1.00 0.00 C ATOM 59 CG PRO A 6 -6.317 -4.127 -0.229 1.00 0.00 C ATOM 60 CD PRO A 6 -6.064 -2.699 -0.641 1.00 0.00 C ATOM 0 HA PRO A 6 -3.111 -3.642 0.463 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.945 -5.695 0.287 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.101 -4.449 1.510 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.561 -4.740 -1.096 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.165 -4.186 0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.521 -2.474 -1.605 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.479 -1.996 0.081 1.00 0.00 H new ATOM 68 N ARG A 7 -3.723 -4.276 -2.597 1.00 0.00 N ATOM 69 CA ARG A 7 -3.186 -4.996 -3.784 1.00 0.00 C ATOM 70 C ARG A 7 -1.702 -4.666 -3.979 1.00 0.00 C ATOM 71 O ARG A 7 -0.983 -5.374 -4.653 1.00 0.00 O ATOM 72 CB ARG A 7 -4.018 -4.481 -4.959 1.00 0.00 C ATOM 73 CG ARG A 7 -3.472 -5.055 -6.266 1.00 0.00 C ATOM 74 CD ARG A 7 -4.619 -5.225 -7.266 1.00 0.00 C ATOM 75 NE ARG A 7 -4.520 -6.638 -7.727 1.00 0.00 N ATOM 76 CZ ARG A 7 -5.261 -7.059 -8.718 1.00 0.00 C ATOM 77 NH1 ARG A 7 -6.082 -6.241 -9.318 1.00 0.00 N ATOM 78 NH2 ARG A 7 -5.178 -8.301 -9.110 1.00 0.00 N ATOM 0 H ARG A 7 -4.383 -3.527 -2.807 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.252 -6.079 -3.681 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.062 -4.769 -4.832 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.989 -3.392 -4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.712 -4.391 -6.678 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.991 -6.015 -6.081 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.584 -5.029 -6.798 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.522 -4.530 -8.100 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.872 -7.279 -7.268 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.147 -5.270 -9.014 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.659 -6.573 -10.091 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.536 -8.941 -8.643 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.755 -8.631 -9.883 1.00 0.00 H new ATOM 92 N CYS A 8 -1.236 -3.595 -3.388 1.00 0.00 N ATOM 93 CA CYS A 8 0.204 -3.228 -3.538 1.00 0.00 C ATOM 94 C CYS A 8 0.790 -2.851 -2.177 1.00 0.00 C ATOM 95 O CYS A 8 1.814 -2.204 -2.084 1.00 0.00 O ATOM 96 CB CYS A 8 0.222 -2.018 -4.476 1.00 0.00 C ATOM 97 SG CYS A 8 -0.913 -2.286 -5.860 1.00 0.00 S ATOM 0 H CYS A 8 -1.788 -2.961 -2.810 1.00 0.00 H new ATOM 0 HA CYS A 8 0.797 -4.053 -3.932 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.065 -1.120 -3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.232 -1.854 -4.851 1.00 0.00 H new ATOM 102 N ARG A 9 0.142 -3.251 -1.119 1.00 0.00 N ATOM 103 CA ARG A 9 0.649 -2.920 0.244 1.00 0.00 C ATOM 104 C ARG A 9 2.127 -3.303 0.376 1.00 0.00 C ATOM 105 O ARG A 9 2.918 -2.577 0.945 1.00 0.00 O ATOM 106 CB ARG A 9 -0.204 -3.764 1.188 1.00 0.00 C ATOM 107 CG ARG A 9 -0.042 -5.245 0.835 1.00 0.00 C ATOM 108 CD ARG A 9 -1.140 -6.050 1.530 1.00 0.00 C ATOM 109 NE ARG A 9 -0.815 -5.959 2.983 1.00 0.00 N ATOM 110 CZ ARG A 9 -1.762 -6.017 3.883 1.00 0.00 C ATOM 111 NH1 ARG A 9 -3.008 -6.188 3.528 1.00 0.00 N ATOM 112 NH2 ARG A 9 -1.459 -5.911 5.148 1.00 0.00 N ATOM 0 H ARG A 9 -0.720 -3.795 -1.139 1.00 0.00 H new ATOM 0 HA ARG A 9 0.581 -1.854 0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.097 -3.590 2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.251 -3.472 1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.102 -5.383 -0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.940 -5.601 1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.127 -5.638 1.319 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.147 -7.086 1.190 1.00 0.00 H new ATOM 0 HE ARG A 9 0.156 -5.850 3.277 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.249 -6.278 2.541 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.739 -6.232 4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.487 -5.784 5.431 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.194 -5.956 5.854 1.00 0.00 H new ATOM 126 N TYR A 10 2.501 -4.441 -0.141 1.00 0.00 N ATOM 127 CA TYR A 10 3.924 -4.877 -0.041 1.00 0.00 C ATOM 128 C TYR A 10 4.724 -4.366 -1.239 1.00 0.00 C ATOM 129 O TYR A 10 5.885 -4.024 -1.122 1.00 0.00 O ATOM 130 CB TYR A 10 3.864 -6.405 -0.049 1.00 0.00 C ATOM 131 CG TYR A 10 3.753 -6.919 1.364 1.00 0.00 C ATOM 132 CD1 TYR A 10 3.282 -6.085 2.383 1.00 0.00 C ATOM 133 CD2 TYR A 10 4.122 -8.235 1.650 1.00 0.00 C ATOM 134 CE1 TYR A 10 3.180 -6.568 3.690 1.00 0.00 C ATOM 135 CE2 TYR A 10 4.022 -8.719 2.956 1.00 0.00 C ATOM 136 CZ TYR A 10 3.551 -7.887 3.978 1.00 0.00 C ATOM 137 OH TYR A 10 3.453 -8.366 5.269 1.00 0.00 O ATOM 0 H TYR A 10 1.883 -5.089 -0.629 1.00 0.00 H new ATOM 0 HA TYR A 10 4.414 -4.488 0.852 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.010 -6.741 -0.636 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.757 -6.811 -0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.997 -5.067 2.160 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.484 -8.878 0.862 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.815 -5.925 4.477 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.308 -9.736 3.178 1.00 0.00 H new ATOM 0 HH TYR A 10 3.749 -9.300 5.295 1.00 0.00 H new ATOM 147 N ARG A 11 4.118 -4.314 -2.392 1.00 0.00 N ATOM 148 CA ARG A 11 4.852 -3.828 -3.595 1.00 0.00 C ATOM 149 C ARG A 11 5.291 -2.377 -3.395 1.00 0.00 C ATOM 150 O ARG A 11 6.346 -1.972 -3.841 1.00 0.00 O ATOM 151 CB ARG A 11 3.848 -3.936 -4.742 1.00 0.00 C ATOM 152 CG ARG A 11 4.188 -5.157 -5.599 1.00 0.00 C ATOM 153 CD ARG A 11 3.896 -6.431 -4.802 1.00 0.00 C ATOM 154 NE ARG A 11 5.177 -6.759 -4.118 1.00 0.00 N ATOM 155 CZ ARG A 11 6.152 -7.322 -4.781 1.00 0.00 C ATOM 156 NH1 ARG A 11 6.010 -7.597 -6.050 1.00 0.00 N ATOM 157 NH2 ARG A 11 7.273 -7.608 -4.174 1.00 0.00 N ATOM 0 H ARG A 11 3.148 -4.586 -2.554 1.00 0.00 H new ATOM 0 HA ARG A 11 5.755 -4.406 -3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.836 -4.025 -4.347 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.875 -3.032 -5.350 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.601 -5.146 -6.517 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.238 -5.130 -5.891 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.094 -6.271 -4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.579 -7.243 -5.457 1.00 0.00 H new ATOM 0 HE ARG A 11 5.294 -6.543 -3.128 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.136 -7.372 -6.526 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.773 -8.037 -6.565 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.386 -7.392 -3.184 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.035 -8.048 -4.690 1.00 0.00 H new ATOM 171 N CYS A 12 4.494 -1.594 -2.725 1.00 0.00 N ATOM 172 CA CYS A 12 4.870 -0.171 -2.494 1.00 0.00 C ATOM 173 C CYS A 12 6.006 -0.089 -1.471 1.00 0.00 C ATOM 174 O CYS A 12 6.352 -1.065 -0.837 1.00 0.00 O ATOM 175 CB CYS A 12 3.604 0.492 -1.947 1.00 0.00 C ATOM 176 SG CYS A 12 3.284 -0.099 -0.265 1.00 0.00 S ATOM 0 H CYS A 12 3.598 -1.877 -2.327 1.00 0.00 H new ATOM 0 HA CYS A 12 5.222 0.318 -3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.721 1.576 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.755 0.263 -2.591 1.00 0.00 H new ATOM 181 N ARG A 13 6.588 1.066 -1.304 1.00 0.00 N ATOM 182 CA ARG A 13 7.700 1.197 -0.318 1.00 0.00 C ATOM 183 C ARG A 13 8.890 0.334 -0.748 1.00 0.00 C ATOM 184 O ARG A 13 9.210 0.239 -1.916 1.00 0.00 O ATOM 185 CB ARG A 13 7.116 0.690 1.001 1.00 0.00 C ATOM 186 CG ARG A 13 7.206 1.793 2.057 1.00 0.00 C ATOM 187 CD ARG A 13 5.798 2.245 2.449 1.00 0.00 C ATOM 188 NE ARG A 13 5.855 3.731 2.421 1.00 0.00 N ATOM 189 CZ ARG A 13 4.754 4.431 2.460 1.00 0.00 C ATOM 190 NH1 ARG A 13 3.597 3.833 2.541 1.00 0.00 N ATOM 191 NH2 ARG A 13 4.812 5.735 2.420 1.00 0.00 N ATOM 0 H ARG A 13 6.344 1.921 -1.804 1.00 0.00 H new ATOM 0 HA ARG A 13 8.065 2.221 -0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.077 0.391 0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.659 -0.194 1.336 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.739 1.427 2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.775 2.637 1.668 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.052 1.864 1.752 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.526 1.878 3.439 1.00 0.00 H new ATOM 0 HE ARG A 13 6.757 4.204 2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.550 2.815 2.574 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.739 4.384 2.571 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.716 6.204 2.358 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.953 6.285 2.450 1.00 0.00 H new TER 205 ARG A 13