USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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+ -121:sc= 0.124 (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 -0.926 9.900 -2.879 1.00 0.00 N ATOM 2 CA GLY A 1 -0.347 8.981 -1.858 1.00 0.00 C ATOM 3 C GLY A 1 -0.986 7.598 -1.995 1.00 0.00 C ATOM 4 O GLY A 1 -1.750 7.342 -2.904 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.166 10.264 -3.489 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.618 9.383 -3.459 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.398 10.695 -2.403 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.733 8.909 -1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.521 9.376 -0.857 1.00 0.00 H new ATOM 8 N CYS A 2 -0.683 6.703 -1.094 1.00 0.00 N ATOM 9 CA CYS A 2 -1.276 5.337 -1.171 1.00 0.00 C ATOM 10 C CYS A 2 -1.396 4.731 0.230 1.00 0.00 C ATOM 11 O CYS A 2 -1.421 3.529 0.397 1.00 0.00 O ATOM 12 CB CYS A 2 -0.302 4.527 -2.027 1.00 0.00 C ATOM 13 SG CYS A 2 -1.183 3.840 -3.450 1.00 0.00 S ATOM 0 H CYS A 2 -0.051 6.858 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.279 5.347 -1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.518 5.161 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.139 3.724 -1.436 1.00 0.00 H new ATOM 18 N CYS A 3 -1.475 5.555 1.239 1.00 0.00 N ATOM 19 CA CYS A 3 -1.601 5.025 2.625 1.00 0.00 C ATOM 20 C CYS A 3 -3.079 4.800 2.957 1.00 0.00 C ATOM 21 O CYS A 3 -3.420 4.126 3.910 1.00 0.00 O ATOM 22 CB CYS A 3 -1.007 6.111 3.520 1.00 0.00 C ATOM 23 SG CYS A 3 0.023 5.346 4.797 1.00 0.00 S ATOM 0 H CYS A 3 -1.458 6.572 1.163 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.091 4.071 2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.412 6.803 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.805 6.693 3.982 1.00 0.00 H new ATOM 28 N SER A 4 -3.957 5.362 2.171 1.00 0.00 N ATOM 29 CA SER A 4 -5.415 5.185 2.425 1.00 0.00 C ATOM 30 C SER A 4 -5.933 3.955 1.676 1.00 0.00 C ATOM 31 O SER A 4 -7.123 3.750 1.543 1.00 0.00 O ATOM 32 CB SER A 4 -6.064 6.455 1.885 1.00 0.00 C ATOM 33 OG SER A 4 -7.093 6.867 2.774 1.00 0.00 O ATOM 0 H SER A 4 -3.726 5.938 1.361 1.00 0.00 H new ATOM 0 HA SER A 4 -5.638 5.031 3.481 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.318 7.243 1.782 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.476 6.274 0.892 1.00 0.00 H new ATOM 0 HG SER A 4 -7.513 7.684 2.432 1.00 0.00 H new ATOM 39 N ASP A 5 -5.043 3.136 1.183 1.00 0.00 N ATOM 40 CA ASP A 5 -5.480 1.919 0.442 1.00 0.00 C ATOM 41 C ASP A 5 -4.861 0.665 1.063 1.00 0.00 C ATOM 42 O ASP A 5 -3.661 0.472 1.034 1.00 0.00 O ATOM 43 CB ASP A 5 -4.971 2.119 -0.986 1.00 0.00 C ATOM 44 CG ASP A 5 -5.873 3.122 -1.707 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.717 3.707 -1.051 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.704 3.284 -2.905 1.00 0.00 O ATOM 0 H ASP A 5 -4.033 3.257 1.262 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.561 1.785 0.474 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.943 2.482 -0.971 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.966 1.168 -1.519 1.00 0.00 H new ATOM 51 N VAL A 6 -5.674 -0.188 1.623 1.00 0.00 N ATOM 52 CA VAL A 6 -5.141 -1.432 2.248 1.00 0.00 C ATOM 53 C VAL A 6 -4.323 -2.232 1.231 1.00 0.00 C ATOM 54 O VAL A 6 -3.413 -2.954 1.584 1.00 0.00 O ATOM 55 CB VAL A 6 -6.382 -2.220 2.666 1.00 0.00 C ATOM 56 CG1 VAL A 6 -7.046 -1.534 3.859 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.366 -2.269 1.496 1.00 0.00 C ATOM 0 H VAL A 6 -6.687 -0.077 1.675 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.481 -1.220 3.089 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.093 -3.233 2.946 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.931 -2.097 4.156 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.345 -1.494 4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.337 -0.521 3.581 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.253 -2.830 1.790 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.654 -1.255 1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.894 -2.757 0.644 1.00 0.00 H new ATOM 67 N ARG A 7 -4.645 -2.119 -0.028 1.00 0.00 N ATOM 68 CA ARG A 7 -3.894 -2.874 -1.063 1.00 0.00 C ATOM 69 C ARG A 7 -2.660 -2.086 -1.511 1.00 0.00 C ATOM 70 O ARG A 7 -1.821 -2.590 -2.229 1.00 0.00 O ATOM 71 CB ARG A 7 -4.880 -3.023 -2.219 1.00 0.00 C ATOM 72 CG ARG A 7 -4.967 -4.493 -2.617 1.00 0.00 C ATOM 73 CD ARG A 7 -6.358 -5.037 -2.286 1.00 0.00 C ATOM 74 NE ARG A 7 -7.074 -5.084 -3.590 1.00 0.00 N ATOM 75 CZ ARG A 7 -6.734 -5.963 -4.494 1.00 0.00 C ATOM 76 NH1 ARG A 7 -5.750 -6.792 -4.264 1.00 0.00 N ATOM 77 NH2 ARG A 7 -7.376 -6.013 -5.628 1.00 0.00 N ATOM 0 H ARG A 7 -5.400 -1.533 -0.383 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.535 -3.836 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.863 -2.655 -1.924 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.556 -2.422 -3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.767 -4.603 -3.683 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.206 -5.068 -2.089 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.297 -6.027 -1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.875 -4.392 -1.575 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.832 -4.428 -3.778 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.247 -6.753 -3.378 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.485 -7.478 -4.971 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.143 -5.366 -5.809 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.111 -6.699 -6.334 1.00 0.00 H new ATOM 91 N CYS A 8 -2.548 -0.851 -1.102 1.00 0.00 N ATOM 92 CA CYS A 8 -1.371 -0.036 -1.521 1.00 0.00 C ATOM 93 C CYS A 8 -0.540 0.390 -0.305 1.00 0.00 C ATOM 94 O CYS A 8 0.019 1.468 -0.279 1.00 0.00 O ATOM 95 CB CYS A 8 -1.966 1.191 -2.212 1.00 0.00 C ATOM 96 SG CYS A 8 -0.764 1.865 -3.387 1.00 0.00 S ATOM 0 H CYS A 8 -3.217 -0.373 -0.499 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.703 -0.597 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.885 0.919 -2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.230 1.946 -1.472 1.00 0.00 H new ATOM 101 N ARG A 9 -0.445 -0.441 0.695 1.00 0.00 N ATOM 102 CA ARG A 9 0.366 -0.053 1.892 1.00 0.00 C ATOM 103 C ARG A 9 1.836 -0.417 1.680 1.00 0.00 C ATOM 104 O ARG A 9 2.646 -0.321 2.581 1.00 0.00 O ATOM 105 CB ARG A 9 -0.209 -0.813 3.102 1.00 0.00 C ATOM 106 CG ARG A 9 -0.682 -2.221 2.713 1.00 0.00 C ATOM 107 CD ARG A 9 0.393 -2.945 1.895 1.00 0.00 C ATOM 108 NE ARG A 9 0.227 -4.386 2.240 1.00 0.00 N ATOM 109 CZ ARG A 9 0.761 -4.868 3.332 1.00 0.00 C ATOM 110 NH1 ARG A 9 1.441 -4.088 4.132 1.00 0.00 N ATOM 111 NH2 ARG A 9 0.612 -6.130 3.628 1.00 0.00 N ATOM 0 H ARG A 9 -0.885 -1.360 0.740 1.00 0.00 H new ATOM 0 HA ARG A 9 0.316 1.023 2.058 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.550 -0.886 3.881 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.043 -0.251 3.522 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.911 -2.795 3.611 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.603 -2.154 2.134 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.258 -2.776 0.827 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.391 -2.589 2.151 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.305 -4.998 1.622 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.556 -3.100 3.905 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.856 -4.467 4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.079 -6.740 3.008 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.028 -6.507 4.480 1.00 0.00 H new ATOM 125 N TYR A 10 2.191 -0.830 0.494 1.00 0.00 N ATOM 126 CA TYR A 10 3.612 -1.194 0.227 1.00 0.00 C ATOM 127 C TYR A 10 4.464 0.071 0.088 1.00 0.00 C ATOM 128 O TYR A 10 5.628 0.090 0.437 1.00 0.00 O ATOM 129 CB TYR A 10 3.584 -1.962 -1.093 1.00 0.00 C ATOM 130 CG TYR A 10 3.346 -3.426 -0.822 1.00 0.00 C ATOM 131 CD1 TYR A 10 2.043 -3.904 -0.655 1.00 0.00 C ATOM 132 CD2 TYR A 10 4.431 -4.303 -0.738 1.00 0.00 C ATOM 133 CE1 TYR A 10 1.823 -5.263 -0.404 1.00 0.00 C ATOM 134 CE2 TYR A 10 4.214 -5.661 -0.487 1.00 0.00 C ATOM 135 CZ TYR A 10 2.909 -6.143 -0.319 1.00 0.00 C ATOM 136 OH TYR A 10 2.695 -7.484 -0.071 1.00 0.00 O ATOM 0 H TYR A 10 1.560 -0.931 -0.301 1.00 0.00 H new ATOM 0 HA TYR A 10 4.044 -1.785 1.035 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.798 -1.569 -1.737 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.527 -1.829 -1.623 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.206 -3.224 -0.720 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.437 -3.932 -0.867 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.816 -5.633 -0.276 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.052 -6.339 -0.423 1.00 0.00 H new ATOM 0 HH TYR A 10 3.555 -7.953 -0.045 1.00 0.00 H new ATOM 146 N ARG A 11 3.893 1.127 -0.423 1.00 0.00 N ATOM 147 CA ARG A 11 4.670 2.389 -0.589 1.00 0.00 C ATOM 148 C ARG A 11 4.709 3.165 0.730 1.00 0.00 C ATOM 149 O ARG A 11 5.763 3.489 1.242 1.00 0.00 O ATOM 150 CB ARG A 11 3.911 3.184 -1.653 1.00 0.00 C ATOM 151 CG ARG A 11 4.418 2.796 -3.043 1.00 0.00 C ATOM 152 CD ARG A 11 3.227 2.526 -3.966 1.00 0.00 C ATOM 153 NE ARG A 11 3.209 1.047 -4.146 1.00 0.00 N ATOM 154 CZ ARG A 11 2.449 0.508 -5.062 1.00 0.00 C ATOM 155 NH1 ARG A 11 1.713 1.262 -5.833 1.00 0.00 N ATOM 156 NH2 ARG A 11 2.429 -0.788 -5.210 1.00 0.00 N ATOM 0 H ARG A 11 2.922 1.171 -0.733 1.00 0.00 H new ATOM 0 HA ARG A 11 5.704 2.201 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.842 2.985 -1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.049 4.253 -1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.035 3.596 -3.453 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.048 1.909 -2.977 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.296 2.882 -3.524 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.343 3.039 -4.921 1.00 0.00 H new ATOM 0 HE ARG A 11 3.791 0.455 -3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.730 2.276 -5.721 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.121 0.837 -6.547 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.006 -1.379 -4.611 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.836 -1.211 -5.925 1.00 0.00 H new ATOM 170 N CYS A 12 3.566 3.467 1.282 1.00 0.00 N ATOM 171 CA CYS A 12 3.529 4.225 2.565 1.00 0.00 C ATOM 172 C CYS A 12 3.876 3.306 3.740 1.00 0.00 C ATOM 173 O CYS A 12 3.062 3.060 4.608 1.00 0.00 O ATOM 174 CB CYS A 12 2.090 4.722 2.683 1.00 0.00 C ATOM 175 SG CYS A 12 1.915 5.707 4.192 1.00 0.00 S ATOM 0 H CYS A 12 2.653 3.221 0.899 1.00 0.00 H new ATOM 0 HA CYS A 12 4.250 5.042 2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.828 5.322 1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.402 3.877 2.706 1.00 0.00 H new ATOM 180 N ARG A 13 5.075 2.799 3.775 1.00 0.00 N ATOM 181 CA ARG A 13 5.470 1.899 4.897 1.00 0.00 C ATOM 182 C ARG A 13 5.057 2.512 6.237 1.00 0.00 C ATOM 183 O ARG A 13 3.979 2.266 6.739 1.00 0.00 O ATOM 184 CB ARG A 13 6.991 1.794 4.805 1.00 0.00 C ATOM 185 CG ARG A 13 7.603 3.196 4.857 1.00 0.00 C ATOM 186 CD ARG A 13 8.735 3.223 5.888 1.00 0.00 C ATOM 187 NE ARG A 13 8.207 4.044 7.013 1.00 0.00 N ATOM 188 CZ ARG A 13 9.022 4.544 7.904 1.00 0.00 C ATOM 189 NH1 ARG A 13 10.305 4.315 7.824 1.00 0.00 N ATOM 190 NH2 ARG A 13 8.552 5.268 8.880 1.00 0.00 N ATOM 0 H ARG A 13 5.799 2.967 3.077 1.00 0.00 H new ATOM 0 HA ARG A 13 4.989 0.923 4.831 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.375 1.187 5.625 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.276 1.295 3.879 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.985 3.474 3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.839 3.928 5.121 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.992 2.217 6.219 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.641 3.662 5.469 1.00 0.00 H new ATOM 0 HE ARG A 13 7.205 4.217 7.088 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.675 3.744 7.064 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.938 4.707 8.522 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.550 5.444 8.948 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.187 5.659 9.576 1.00 0.00 H new TER 204 ARG A 13