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 -5.782 8.543 -1.753 1.00 0.00 N ATOM 2 CA GLY A 1 -4.422 8.345 -1.175 1.00 0.00 C ATOM 3 C GLY A 1 -4.111 6.848 -1.099 1.00 0.00 C ATOM 4 O GLY A 1 -4.729 6.114 -0.353 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.993 9.560 -1.804 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.816 8.134 -2.708 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.487 8.073 -1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.677 8.851 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.370 8.789 -0.181 1.00 0.00 H new ATOM 8 N CYS A 2 -3.159 6.390 -1.864 1.00 0.00 N ATOM 9 CA CYS A 2 -2.809 4.940 -1.834 1.00 0.00 C ATOM 10 C CYS A 2 -2.599 4.476 -0.389 1.00 0.00 C ATOM 11 O CYS A 2 -3.194 3.514 0.055 1.00 0.00 O ATOM 12 CB CYS A 2 -1.506 4.830 -2.626 1.00 0.00 C ATOM 13 SG CYS A 2 -1.813 3.923 -4.161 1.00 0.00 S ATOM 0 H CYS A 2 -2.608 6.956 -2.509 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.597 4.317 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.118 5.824 -2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.749 4.318 -2.033 1.00 0.00 H new ATOM 18 N CYS A 3 -1.760 5.151 0.347 1.00 0.00 N ATOM 19 CA CYS A 3 -1.518 4.744 1.761 1.00 0.00 C ATOM 20 C CYS A 3 -2.851 4.539 2.480 1.00 0.00 C ATOM 21 O CYS A 3 -2.978 3.702 3.350 1.00 0.00 O ATOM 22 CB CYS A 3 -0.744 5.906 2.388 1.00 0.00 C ATOM 23 SG CYS A 3 0.954 5.383 2.739 1.00 0.00 S ATOM 0 H CYS A 3 -1.232 5.965 0.032 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.966 3.807 1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.740 6.761 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.233 6.229 3.307 1.00 0.00 H new ATOM 28 N SER A 4 -3.844 5.299 2.119 1.00 0.00 N ATOM 29 CA SER A 4 -5.172 5.154 2.775 1.00 0.00 C ATOM 30 C SER A 4 -5.786 3.792 2.441 1.00 0.00 C ATOM 31 O SER A 4 -6.678 3.320 3.117 1.00 0.00 O ATOM 32 CB SER A 4 -6.011 6.283 2.192 1.00 0.00 C ATOM 33 OG SER A 4 -6.688 6.957 3.243 1.00 0.00 O ATOM 0 H SER A 4 -3.794 6.017 1.396 1.00 0.00 H new ATOM 0 HA SER A 4 -5.110 5.207 3.862 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.374 6.981 1.648 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.731 5.885 1.477 1.00 0.00 H new ATOM 0 HG SER A 4 -7.227 7.685 2.870 1.00 0.00 H new ATOM 39 N ASP A 5 -5.315 3.159 1.402 1.00 0.00 N ATOM 40 CA ASP A 5 -5.873 1.829 1.026 1.00 0.00 C ATOM 41 C ASP A 5 -4.988 0.708 1.577 1.00 0.00 C ATOM 42 O ASP A 5 -3.853 0.925 1.948 1.00 0.00 O ATOM 43 CB ASP A 5 -5.863 1.816 -0.501 1.00 0.00 C ATOM 44 CG ASP A 5 -6.896 2.815 -1.024 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.644 4.005 -0.923 1.00 0.00 O ATOM 46 OD2 ASP A 5 -7.922 2.374 -1.514 1.00 0.00 O ATOM 0 H ASP A 5 -4.569 3.504 0.798 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.873 1.671 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.871 2.074 -0.871 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.090 0.815 -0.869 1.00 0.00 H new ATOM 51 N VAL A 6 -5.500 -0.489 1.632 1.00 0.00 N ATOM 52 CA VAL A 6 -4.688 -1.622 2.158 1.00 0.00 C ATOM 53 C VAL A 6 -3.955 -2.326 1.013 1.00 0.00 C ATOM 54 O VAL A 6 -3.115 -3.175 1.231 1.00 0.00 O ATOM 55 CB VAL A 6 -5.698 -2.566 2.809 1.00 0.00 C ATOM 56 CG1 VAL A 6 -6.702 -3.042 1.759 1.00 0.00 C ATOM 57 CG2 VAL A 6 -4.962 -3.773 3.394 1.00 0.00 C ATOM 0 H VAL A 6 -6.445 -0.732 1.336 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.927 -1.290 2.864 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.226 -2.041 3.604 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.422 -3.715 2.223 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.226 -2.183 1.341 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.174 -3.568 0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.681 -4.447 3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.434 -4.298 2.598 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.246 -3.435 4.143 1.00 0.00 H new ATOM 67 N ARG A 7 -4.265 -1.979 -0.207 1.00 0.00 N ATOM 68 CA ARG A 7 -3.582 -2.632 -1.361 1.00 0.00 C ATOM 69 C ARG A 7 -2.381 -1.793 -1.807 1.00 0.00 C ATOM 70 O ARG A 7 -1.529 -2.252 -2.541 1.00 0.00 O ATOM 71 CB ARG A 7 -4.636 -2.703 -2.466 1.00 0.00 C ATOM 72 CG ARG A 7 -5.572 -3.878 -2.196 1.00 0.00 C ATOM 73 CD ARG A 7 -4.898 -5.180 -2.633 1.00 0.00 C ATOM 74 NE ARG A 7 -5.991 -5.974 -3.252 1.00 0.00 N ATOM 75 CZ ARG A 7 -5.908 -7.277 -3.314 1.00 0.00 C ATOM 76 NH1 ARG A 7 -4.843 -7.890 -2.872 1.00 0.00 N ATOM 77 NH2 ARG A 7 -6.888 -7.968 -3.827 1.00 0.00 N ATOM 0 H ARG A 7 -4.959 -1.274 -0.454 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.200 -3.621 -1.108 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.203 -1.773 -2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.154 -2.822 -3.437 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.820 -3.923 -1.135 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.509 -3.742 -2.737 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.093 -4.991 -3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.458 -5.704 -1.784 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.811 -5.500 -3.631 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.072 -7.352 -2.477 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.782 -8.907 -2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.718 -7.492 -4.179 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.824 -8.985 -3.876 1.00 0.00 H new ATOM 91 N CYS A 8 -2.304 -0.569 -1.359 1.00 0.00 N ATOM 92 CA CYS A 8 -1.152 0.297 -1.746 1.00 0.00 C ATOM 93 C CYS A 8 -0.256 0.532 -0.527 1.00 0.00 C ATOM 94 O CYS A 8 0.877 0.953 -0.648 1.00 0.00 O ATOM 95 CB CYS A 8 -1.776 1.609 -2.212 1.00 0.00 C ATOM 96 SG CYS A 8 -1.060 2.083 -3.806 1.00 0.00 S ATOM 0 H CYS A 8 -2.988 -0.131 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.534 -0.152 -2.524 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.856 1.498 -2.305 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.598 2.391 -1.474 1.00 0.00 H new ATOM 101 N ARG A 9 -0.771 0.258 0.642 1.00 0.00 N ATOM 102 CA ARG A 9 0.010 0.443 1.893 1.00 0.00 C ATOM 103 C ARG A 9 1.494 0.140 1.679 1.00 0.00 C ATOM 104 O ARG A 9 2.342 1.004 1.791 1.00 0.00 O ATOM 105 CB ARG A 9 -0.601 -0.585 2.835 1.00 0.00 C ATOM 106 CG ARG A 9 -0.238 -0.246 4.270 1.00 0.00 C ATOM 107 CD ARG A 9 0.301 -1.501 4.961 1.00 0.00 C ATOM 108 NE ARG A 9 0.778 -1.034 6.294 1.00 0.00 N ATOM 109 CZ ARG A 9 -0.068 -0.868 7.278 1.00 0.00 C ATOM 110 NH1 ARG A 9 -1.341 -1.096 7.098 1.00 0.00 N ATOM 111 NH2 ARG A 9 0.362 -0.469 8.444 1.00 0.00 N ATOM 0 H ARG A 9 -1.719 -0.093 0.782 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.034 1.467 2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.685 -0.600 2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.239 -1.582 2.584 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.511 0.546 4.291 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.113 0.129 4.801 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.475 -2.259 5.063 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.112 -1.950 4.387 1.00 0.00 H new ATOM 0 HE ARG A 9 1.769 -0.843 6.440 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.680 -1.405 6.187 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.996 -0.965 7.868 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.356 -0.287 8.586 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.296 -0.339 9.213 1.00 0.00 H new ATOM 125 N TYR A 10 1.810 -1.087 1.383 1.00 0.00 N ATOM 126 CA TYR A 10 3.234 -1.465 1.174 1.00 0.00 C ATOM 127 C TYR A 10 3.796 -0.772 -0.069 1.00 0.00 C ATOM 128 O TYR A 10 4.978 -0.503 -0.157 1.00 0.00 O ATOM 129 CB TYR A 10 3.202 -2.981 0.990 1.00 0.00 C ATOM 130 CG TYR A 10 2.747 -3.636 2.267 1.00 0.00 C ATOM 131 CD1 TYR A 10 3.188 -3.150 3.501 1.00 0.00 C ATOM 132 CD2 TYR A 10 1.884 -4.735 2.214 1.00 0.00 C ATOM 133 CE1 TYR A 10 2.766 -3.762 4.683 1.00 0.00 C ATOM 134 CE2 TYR A 10 1.462 -5.348 3.396 1.00 0.00 C ATOM 135 CZ TYR A 10 1.902 -4.863 4.632 1.00 0.00 C ATOM 136 OH TYR A 10 1.484 -5.467 5.799 1.00 0.00 O ATOM 0 H TYR A 10 1.140 -1.849 1.276 1.00 0.00 H new ATOM 0 HA TYR A 10 3.874 -1.166 2.004 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.528 -3.244 0.175 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.192 -3.345 0.716 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.855 -2.301 3.540 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.544 -5.110 1.260 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.106 -3.386 5.637 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.796 -6.197 3.356 1.00 0.00 H new ATOM 0 HH TYR A 10 0.887 -6.215 5.585 1.00 0.00 H new ATOM 146 N ARG A 11 2.964 -0.473 -1.029 1.00 0.00 N ATOM 147 CA ARG A 11 3.464 0.211 -2.257 1.00 0.00 C ATOM 148 C ARG A 11 3.538 1.721 -2.021 1.00 0.00 C ATOM 149 O ARG A 11 4.086 2.460 -2.815 1.00 0.00 O ATOM 150 CB ARG A 11 2.438 -0.111 -3.343 1.00 0.00 C ATOM 151 CG ARG A 11 2.607 -1.563 -3.792 1.00 0.00 C ATOM 152 CD ARG A 11 1.354 -2.359 -3.425 1.00 0.00 C ATOM 153 NE ARG A 11 1.866 -3.625 -2.831 1.00 0.00 N ATOM 154 CZ ARG A 11 2.335 -4.570 -3.601 1.00 0.00 C ATOM 155 NH1 ARG A 11 2.347 -4.415 -4.899 1.00 0.00 N ATOM 156 NH2 ARG A 11 2.790 -5.673 -3.074 1.00 0.00 N ATOM 0 H ARG A 11 1.964 -0.671 -1.017 1.00 0.00 H new ATOM 0 HA ARG A 11 4.464 -0.121 -2.535 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.429 0.048 -2.963 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.568 0.560 -4.192 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.775 -1.605 -4.868 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.483 -2.003 -3.315 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.732 -1.813 -2.716 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.739 -2.555 -4.303 1.00 0.00 H new ATOM 0 HE ARG A 11 1.850 -3.755 -1.819 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.989 -3.554 -5.313 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.714 -5.155 -5.498 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.779 -5.797 -2.062 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.156 -6.412 -3.674 1.00 0.00 H new ATOM 170 N CYS A 12 2.987 2.184 -0.932 1.00 0.00 N ATOM 171 CA CYS A 12 3.019 3.645 -0.638 1.00 0.00 C ATOM 172 C CYS A 12 4.309 4.011 0.103 1.00 0.00 C ATOM 173 O CYS A 12 4.363 4.000 1.316 1.00 0.00 O ATOM 174 CB CYS A 12 1.804 3.892 0.253 1.00 0.00 C ATOM 175 SG CYS A 12 1.902 5.553 0.964 1.00 0.00 S ATOM 0 H CYS A 12 2.515 1.612 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 12 2.993 4.249 -1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.887 3.787 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.765 3.147 1.048 1.00 0.00 H new ATOM 180 N ARG A 13 5.343 4.335 -0.620 1.00 0.00 N ATOM 181 CA ARG A 13 6.630 4.704 0.039 1.00 0.00 C ATOM 182 C ARG A 13 6.408 5.857 1.021 1.00 0.00 C ATOM 183 O ARG A 13 6.506 5.690 2.221 1.00 0.00 O ATOM 184 CB ARG A 13 7.552 5.140 -1.100 1.00 0.00 C ATOM 185 CG ARG A 13 6.969 6.381 -1.779 1.00 0.00 C ATOM 186 CD ARG A 13 7.640 7.637 -1.217 1.00 0.00 C ATOM 187 NE ARG A 13 7.220 8.734 -2.132 1.00 0.00 N ATOM 188 CZ ARG A 13 7.776 9.913 -2.045 1.00 0.00 C ATOM 189 NH1 ARG A 13 8.700 10.140 -1.151 1.00 0.00 N ATOM 190 NH2 ARG A 13 7.404 10.867 -2.853 1.00 0.00 N ATOM 0 H ARG A 13 5.355 4.361 -1.640 1.00 0.00 H new ATOM 0 HA ARG A 13 7.053 3.877 0.609 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.548 5.357 -0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.660 4.333 -1.824 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.124 6.325 -2.856 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.893 6.427 -1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.321 7.832 -0.193 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.725 7.531 -1.198 1.00 0.00 H new ATOM 0 HE ARG A 13 6.495 8.564 -2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.990 9.395 -0.517 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.132 11.062 -1.086 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.681 10.692 -3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.836 11.788 -2.787 1.00 0.00 H new TER 204 ARG A 13