USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 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 ARG N :NH3+ 149:sc= 0.00195 (180deg=-0.283) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.573 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.938 53.561 41.876 1.00 0.00 N ATOM 2 CA ARG A 1 32.757 52.412 42.190 1.00 0.00 C ATOM 3 C ARG A 1 34.193 52.583 41.719 1.00 0.00 C ATOM 4 O ARG A 1 34.438 53.170 40.666 1.00 0.00 O ATOM 5 CB ARG A 1 32.123 51.181 41.547 1.00 0.00 C ATOM 6 CG ARG A 1 31.816 51.325 40.063 1.00 0.00 C ATOM 7 CD ARG A 1 31.349 49.944 39.585 1.00 0.00 C ATOM 8 NE ARG A 1 30.713 49.942 38.270 1.00 0.00 N ATOM 9 CZ ARG A 1 30.604 48.964 37.353 1.00 0.00 C ATOM 10 NH1 ARG A 1 31.167 47.765 37.495 1.00 0.00 N ATOM 11 NH2 ARG A 1 29.969 49.096 36.182 1.00 0.00 N ATOM 0 H1 ARG A 1 30.958 53.254 41.712 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.963 54.232 42.670 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.303 54.024 41.020 1.00 0.00 H new ATOM 0 HA ARG A 1 32.800 52.297 43.273 1.00 0.00 H new ATOM 0 HB2 ARG A 1 32.791 50.331 41.685 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.198 50.948 42.075 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.044 52.076 39.897 1.00 0.00 H new ATOM 0 HG3 ARG A 1 32.699 51.649 39.513 1.00 0.00 H new ATOM 0 HD2 ARG A 1 32.207 49.272 39.561 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.648 49.539 40.315 1.00 0.00 H new ATOM 0 HE ARG A 1 30.281 50.827 38.004 1.00 0.00 H new ATOM 0 HH11 ARG A 1 31.712 47.553 38.331 1.00 0.00 H new ATOM 0 HH12 ARG A 1 31.053 47.059 36.768 1.00 0.00 H new ATOM 0 HH21 ARG A 1 29.528 49.983 35.938 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.926 48.310 35.534 1.00 0.00 H new ATOM 25 N VAL A 2 35.128 51.890 42.371 1.00 0.00 N ATOM 26 CA VAL A 2 36.554 51.927 42.102 1.00 0.00 C ATOM 27 C VAL A 2 37.113 50.536 41.822 1.00 0.00 C ATOM 28 O VAL A 2 37.155 49.644 42.659 1.00 0.00 O ATOM 29 CB VAL A 2 37.320 52.557 43.263 1.00 0.00 C ATOM 30 CG1 VAL A 2 38.719 52.908 42.776 1.00 0.00 C ATOM 31 CG2 VAL A 2 36.710 53.814 43.878 1.00 0.00 C ATOM 0 H VAL A 2 34.893 51.259 43.137 1.00 0.00 H new ATOM 0 HA VAL A 2 36.687 52.541 41.211 1.00 0.00 H new ATOM 0 HB VAL A 2 37.299 51.808 44.054 1.00 0.00 H new ATOM 0 HG11 VAL A 2 39.285 53.360 43.590 1.00 0.00 H new ATOM 0 HG12 VAL A 2 39.225 52.003 42.441 1.00 0.00 H new ATOM 0 HG13 VAL A 2 38.650 53.613 41.947 1.00 0.00 H new ATOM 0 HG21 VAL A 2 37.345 54.166 44.691 1.00 0.00 H new ATOM 0 HG22 VAL A 2 36.632 54.590 43.117 1.00 0.00 H new ATOM 0 HG23 VAL A 2 35.717 53.585 44.266 1.00 0.00 H new ATOM 41 N ARG A 3 37.851 50.364 40.718 1.00 0.00 N ATOM 42 CA ARG A 3 38.428 49.099 40.308 1.00 0.00 C ATOM 43 C ARG A 3 39.927 49.319 40.137 1.00 0.00 C ATOM 44 O ARG A 3 40.411 50.444 40.076 1.00 0.00 O ATOM 45 CB ARG A 3 37.795 48.661 38.987 1.00 0.00 C ATOM 46 CG ARG A 3 36.430 48.015 39.203 1.00 0.00 C ATOM 47 CD ARG A 3 35.921 47.564 37.834 1.00 0.00 C ATOM 48 NE ARG A 3 36.464 46.229 37.574 1.00 0.00 N ATOM 49 CZ ARG A 3 36.211 45.449 36.518 1.00 0.00 C ATOM 50 NH1 ARG A 3 35.549 45.924 35.458 1.00 0.00 N ATOM 51 NH2 ARG A 3 36.536 44.150 36.490 1.00 0.00 N ATOM 0 H ARG A 3 38.063 51.127 40.075 1.00 0.00 H new ATOM 0 HA ARG A 3 38.245 48.320 41.048 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.689 49.524 38.330 1.00 0.00 H new ATOM 0 HB3 ARG A 3 38.456 47.956 38.483 1.00 0.00 H new ATOM 0 HG2 ARG A 3 36.509 47.166 39.883 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.737 48.723 39.657 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.831 47.543 37.819 1.00 0.00 H new ATOM 0 HD3 ARG A 3 36.237 48.263 37.059 1.00 0.00 H new ATOM 0 HE ARG A 3 37.104 45.854 38.274 1.00 0.00 H new ATOM 0 HH11 ARG A 3 35.230 46.893 35.448 1.00 0.00 H new ATOM 0 HH12 ARG A 3 35.363 45.318 34.659 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.994 43.721 37.294 1.00 0.00 H new ATOM 0 HH22 ARG A 3 36.325 43.589 35.664 1.00 0.00 H new ATOM 65 N THR A 4 40.750 48.260 40.088 1.00 0.00 N ATOM 66 CA THR A 4 42.164 48.207 39.783 1.00 0.00 C ATOM 67 C THR A 4 42.479 47.605 38.418 1.00 0.00 C ATOM 68 O THR A 4 42.317 46.417 38.142 1.00 0.00 O ATOM 69 CB THR A 4 43.000 47.500 40.848 1.00 0.00 C ATOM 70 OG1 THR A 4 42.416 47.597 42.127 1.00 0.00 O ATOM 71 CG2 THR A 4 44.382 48.134 40.984 1.00 0.00 C ATOM 0 H THR A 4 40.389 47.326 40.284 1.00 0.00 H new ATOM 0 HA THR A 4 42.450 49.259 39.767 1.00 0.00 H new ATOM 0 HB THR A 4 43.062 46.462 40.520 1.00 0.00 H new ATOM 0 HG1 THR A 4 42.979 47.131 42.780 1.00 0.00 H new ATOM 0 HG21 THR A 4 44.950 47.607 41.750 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.908 48.068 40.032 1.00 0.00 H new ATOM 0 HG23 THR A 4 44.276 49.181 41.267 1.00 0.00 H new ATOM 79 N ARG A 5 42.914 48.395 37.427 1.00 0.00 N ATOM 80 CA ARG A 5 43.127 48.132 36.018 1.00 0.00 C ATOM 81 C ARG A 5 44.409 48.753 35.491 1.00 0.00 C ATOM 82 O ARG A 5 44.763 49.921 35.675 1.00 0.00 O ATOM 83 CB ARG A 5 41.924 48.683 35.257 1.00 0.00 C ATOM 84 CG ARG A 5 41.728 47.988 33.910 1.00 0.00 C ATOM 85 CD ARG A 5 40.631 48.755 33.188 1.00 0.00 C ATOM 86 NE ARG A 5 40.570 48.300 31.793 1.00 0.00 N ATOM 87 CZ ARG A 5 39.825 48.857 30.824 1.00 0.00 C ATOM 88 NH1 ARG A 5 38.903 49.807 31.025 1.00 0.00 N ATOM 89 NH2 ARG A 5 40.048 48.489 29.557 1.00 0.00 N ATOM 0 H ARG A 5 43.154 49.364 37.637 1.00 0.00 H new ATOM 0 HA ARG A 5 43.230 47.056 35.875 1.00 0.00 H new ATOM 0 HB2 ARG A 5 41.026 48.560 35.862 1.00 0.00 H new ATOM 0 HB3 ARG A 5 42.056 49.753 35.096 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.652 47.994 33.331 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.446 46.944 34.049 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.672 48.593 33.679 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.832 49.826 33.227 1.00 0.00 H new ATOM 0 HE ARG A 5 41.141 47.494 31.539 1.00 0.00 H new ATOM 0 HH11 ARG A 5 38.727 50.156 31.967 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.376 50.182 30.236 1.00 0.00 H new ATOM 0 HH21 ARG A 5 40.770 47.800 29.346 1.00 0.00 H new ATOM 0 HH22 ARG A 5 39.496 48.897 28.803 1.00 0.00 H new ATOM 103 N LYS A 6 45.217 47.963 34.774 1.00 0.00 N ATOM 104 CA LYS A 6 46.505 48.356 34.241 1.00 0.00 C ATOM 105 C LYS A 6 47.431 48.940 35.290 1.00 0.00 C ATOM 106 O LYS A 6 48.041 49.980 35.092 1.00 0.00 O ATOM 107 CB LYS A 6 46.275 49.274 33.039 1.00 0.00 C ATOM 108 CG LYS A 6 45.480 48.651 31.890 1.00 0.00 C ATOM 109 CD LYS A 6 44.966 49.785 30.994 1.00 0.00 C ATOM 110 CE LYS A 6 44.523 49.277 29.629 1.00 0.00 C ATOM 111 NZ LYS A 6 43.963 50.300 28.736 1.00 0.00 N ATOM 0 H LYS A 6 44.973 46.999 34.547 1.00 0.00 H new ATOM 0 HA LYS A 6 47.038 47.469 33.900 1.00 0.00 H new ATOM 0 HB2 LYS A 6 45.752 50.168 33.379 1.00 0.00 H new ATOM 0 HB3 LYS A 6 47.244 49.597 32.657 1.00 0.00 H new ATOM 0 HG2 LYS A 6 46.109 47.970 31.318 1.00 0.00 H new ATOM 0 HG3 LYS A 6 44.647 48.065 32.278 1.00 0.00 H new ATOM 0 HD2 LYS A 6 44.130 50.284 31.484 1.00 0.00 H new ATOM 0 HD3 LYS A 6 45.751 50.530 30.866 1.00 0.00 H new ATOM 0 HE2 LYS A 6 45.378 48.815 29.136 1.00 0.00 H new ATOM 0 HE3 LYS A 6 43.777 48.495 29.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 43.691 49.861 27.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 43.125 50.727 29.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 44.676 51.037 28.562 1.00 0.00 H new ATOM 125 N GLY A 7 47.442 48.274 36.453 1.00 0.00 N ATOM 126 CA GLY A 7 48.264 48.500 37.626 1.00 0.00 C ATOM 127 C GLY A 7 47.877 49.826 38.299 1.00 0.00 C ATOM 128 O GLY A 7 48.707 50.344 39.026 1.00 0.00 O ATOM 0 H GLY A 7 46.809 47.488 36.599 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.140 47.677 38.330 1.00 0.00 H new ATOM 0 HA3 GLY A 7 49.316 48.521 37.343 1.00 0.00 H new ATOM 132 N ARG A 8 46.696 50.401 38.065 1.00 0.00 N ATOM 133 CA ARG A 8 46.213 51.568 38.765 1.00 0.00 C ATOM 134 C ARG A 8 44.817 51.314 39.314 1.00 0.00 C ATOM 135 O ARG A 8 43.986 50.598 38.754 1.00 0.00 O ATOM 136 CB ARG A 8 46.138 52.727 37.772 1.00 0.00 C ATOM 137 CG ARG A 8 47.490 53.080 37.163 1.00 0.00 C ATOM 138 CD ARG A 8 47.276 54.227 36.187 1.00 0.00 C ATOM 139 NE ARG A 8 47.372 55.537 36.833 1.00 0.00 N ATOM 140 CZ ARG A 8 47.021 56.790 36.505 1.00 0.00 C ATOM 141 NH1 ARG A 8 46.755 57.195 35.256 1.00 0.00 N ATOM 142 NH2 ARG A 8 46.967 57.701 37.489 1.00 0.00 N ATOM 0 H ARG A 8 46.042 50.051 37.365 1.00 0.00 H new ATOM 0 HA ARG A 8 46.887 51.799 39.590 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.443 52.469 36.973 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.733 53.604 38.276 1.00 0.00 H new ATOM 0 HG2 ARG A 8 48.196 53.368 37.942 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.915 52.217 36.651 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.016 54.164 35.389 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.296 54.126 35.722 1.00 0.00 H new ATOM 0 HE ARG A 8 47.811 55.485 37.752 1.00 0.00 H new ATOM 0 HH11 ARG A 8 46.814 56.533 34.482 1.00 0.00 H new ATOM 0 HH12 ARG A 8 46.494 58.165 35.079 1.00 0.00 H new ATOM 0 HH21 ARG A 8 47.189 57.431 38.447 1.00 0.00 H new ATOM 0 HH22 ARG A 8 46.704 58.664 37.279 1.00 0.00 H new ATOM 156 N ARG A 9 44.527 51.973 40.431 1.00 0.00 N ATOM 157 CA ARG A 9 43.208 52.349 40.915 1.00 0.00 C ATOM 158 C ARG A 9 42.639 53.416 39.993 1.00 0.00 C ATOM 159 O ARG A 9 43.238 54.439 39.651 1.00 0.00 O ATOM 160 CB ARG A 9 43.098 52.787 42.371 1.00 0.00 C ATOM 161 CG ARG A 9 43.700 51.682 43.244 1.00 0.00 C ATOM 162 CD ARG A 9 42.736 50.505 43.325 1.00 0.00 C ATOM 163 NE ARG A 9 41.603 50.894 44.157 1.00 0.00 N ATOM 164 CZ ARG A 9 40.483 50.166 44.281 1.00 0.00 C ATOM 165 NH1 ARG A 9 40.295 49.027 43.604 1.00 0.00 N ATOM 166 NH2 ARG A 9 39.509 50.521 45.142 1.00 0.00 N ATOM 0 H ARG A 9 45.264 52.280 41.067 1.00 0.00 H new ATOM 0 HA ARG A 9 42.627 51.427 40.895 1.00 0.00 H new ATOM 0 HB2 ARG A 9 43.627 53.727 42.527 1.00 0.00 H new ATOM 0 HB3 ARG A 9 42.056 52.960 42.639 1.00 0.00 H new ATOM 0 HG2 ARG A 9 44.653 51.355 42.827 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.904 52.066 44.243 1.00 0.00 H new ATOM 0 HD2 ARG A 9 42.396 50.224 42.328 1.00 0.00 H new ATOM 0 HD3 ARG A 9 43.236 49.634 43.748 1.00 0.00 H new ATOM 0 HE ARG A 9 41.666 51.771 44.675 1.00 0.00 H new ATOM 0 HH11 ARG A 9 41.017 48.686 42.969 1.00 0.00 H new ATOM 0 HH12 ARG A 9 39.430 48.499 43.724 1.00 0.00 H new ATOM 0 HH21 ARG A 9 39.615 51.358 45.715 1.00 0.00 H new ATOM 0 HH22 ARG A 9 38.665 49.953 45.220 1.00 0.00 H new ATOM 180 N ILE A 10 41.405 53.087 39.599 1.00 0.00 N ATOM 181 CA ILE A 10 40.683 53.908 38.653 1.00 0.00 C ATOM 182 C ILE A 10 39.204 54.076 38.963 1.00 0.00 C ATOM 183 O ILE A 10 38.627 53.085 39.389 1.00 0.00 O ATOM 184 CB ILE A 10 40.972 53.502 37.210 1.00 0.00 C ATOM 185 CG1 ILE A 10 40.599 52.028 37.106 1.00 0.00 C ATOM 186 CG2 ILE A 10 42.348 53.850 36.663 1.00 0.00 C ATOM 187 CD1 ILE A 10 39.773 51.633 35.879 1.00 0.00 C ATOM 0 H ILE A 10 40.898 52.263 39.923 1.00 0.00 H new ATOM 0 HA ILE A 10 41.079 54.916 38.774 1.00 0.00 H new ATOM 0 HB ILE A 10 40.364 54.112 36.542 1.00 0.00 H new ATOM 0 HG12 ILE A 10 41.517 51.440 37.107 1.00 0.00 H new ATOM 0 HG13 ILE A 10 40.041 51.750 38.000 1.00 0.00 H new ATOM 0 HG21 ILE A 10 42.426 53.509 35.631 1.00 0.00 H new ATOM 0 HG22 ILE A 10 42.492 54.930 36.700 1.00 0.00 H new ATOM 0 HG23 ILE A 10 43.113 53.361 37.266 1.00 0.00 H new ATOM 0 HD11 ILE A 10 39.566 50.563 35.909 1.00 0.00 H new ATOM 0 HD12 ILE A 10 38.833 52.185 35.880 1.00 0.00 H new ATOM 0 HD13 ILE A 10 40.331 51.869 34.973 1.00 0.00 H new ATOM 199 N ARG A 11 38.585 55.253 38.800 1.00 0.00 N ATOM 200 CA ARG A 11 37.192 55.449 39.125 1.00 0.00 C ATOM 201 C ARG A 11 36.313 55.426 37.886 1.00 0.00 C ATOM 202 O ARG A 11 36.638 56.103 36.908 1.00 0.00 O ATOM 203 CB ARG A 11 37.197 56.805 39.821 1.00 0.00 C ATOM 204 CG ARG A 11 35.942 57.024 40.674 1.00 0.00 C ATOM 205 CD ARG A 11 35.794 58.494 41.080 1.00 0.00 C ATOM 206 NE ARG A 11 34.449 58.847 41.514 1.00 0.00 N ATOM 207 CZ ARG A 11 33.811 58.834 42.701 1.00 0.00 C ATOM 208 NH1 ARG A 11 34.370 58.507 43.869 1.00 0.00 N ATOM 209 NH2 ARG A 11 32.515 59.145 42.689 1.00 0.00 N ATOM 0 H ARG A 11 39.048 56.087 38.438 1.00 0.00 H new ATOM 0 HA ARG A 11 36.775 54.659 39.750 1.00 0.00 H new ATOM 0 HB2 ARG A 11 38.082 56.884 40.453 1.00 0.00 H new ATOM 0 HB3 ARG A 11 37.268 57.595 39.073 1.00 0.00 H new ATOM 0 HG2 ARG A 11 35.061 56.708 40.116 1.00 0.00 H new ATOM 0 HG3 ARG A 11 35.994 56.401 41.567 1.00 0.00 H new ATOM 0 HD2 ARG A 11 36.495 58.712 41.885 1.00 0.00 H new ATOM 0 HD3 ARG A 11 36.072 59.125 40.236 1.00 0.00 H new ATOM 0 HE ARG A 11 33.859 59.177 40.750 1.00 0.00 H new ATOM 0 HH11 ARG A 11 35.354 58.241 43.907 1.00 0.00 H new ATOM 0 HH12 ARG A 11 33.813 58.524 44.723 1.00 0.00 H new ATOM 0 HH21 ARG A 11 32.054 59.377 41.809 1.00 0.00 H new ATOM 0 HH22 ARG A 11 31.984 59.151 43.560 1.00 0.00 H new ATOM 223 N ILE A 12 35.161 54.760 37.925 1.00 0.00 N ATOM 224 CA ILE A 12 34.163 54.569 36.876 1.00 0.00 C ATOM 225 C ILE A 12 32.764 54.823 37.422 1.00 0.00 C ATOM 226 O ILE A 12 32.222 53.961 38.112 1.00 0.00 O ATOM 227 CB ILE A 12 34.350 53.191 36.248 1.00 0.00 C ATOM 228 CG1 ILE A 12 34.786 52.036 37.146 1.00 0.00 C ATOM 229 CG2 ILE A 12 35.300 53.380 35.071 1.00 0.00 C ATOM 230 CD1 ILE A 12 34.052 50.753 36.764 1.00 0.00 C ATOM 0 H ILE A 12 34.874 54.291 38.784 1.00 0.00 H new ATOM 0 HA ILE A 12 34.298 55.297 36.076 1.00 0.00 H new ATOM 0 HB ILE A 12 33.356 52.849 35.960 1.00 0.00 H new ATOM 0 HG12 ILE A 12 35.862 51.886 37.058 1.00 0.00 H new ATOM 0 HG13 ILE A 12 34.582 52.281 38.188 1.00 0.00 H new ATOM 0 HG21 ILE A 12 35.470 52.420 34.583 1.00 0.00 H new ATOM 0 HG22 ILE A 12 34.861 54.078 34.358 1.00 0.00 H new ATOM 0 HG23 ILE A 12 36.249 53.777 35.430 1.00 0.00 H new ATOM 0 HD11 ILE A 12 34.376 49.941 37.415 1.00 0.00 H new ATOM 0 HD12 ILE A 12 32.978 50.901 36.876 1.00 0.00 H new ATOM 0 HD13 ILE A 12 34.277 50.500 35.728 1.00 0.00 H new