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+ 173:sc= 0.0802 (180deg=-0.0223) USER MOD Single : A 4 THR OG1 : rot 100:sc= 0.531 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.688 54.673 41.004 1.00 0.00 N ATOM 2 CA ARG A 1 32.410 53.489 41.424 1.00 0.00 C ATOM 3 C ARG A 1 33.869 53.573 41.026 1.00 0.00 C ATOM 4 O ARG A 1 34.184 54.115 39.971 1.00 0.00 O ATOM 5 CB ARG A 1 31.675 52.291 40.817 1.00 0.00 C ATOM 6 CG ARG A 1 31.588 52.248 39.296 1.00 0.00 C ATOM 7 CD ARG A 1 30.965 50.977 38.742 1.00 0.00 C ATOM 8 NE ARG A 1 30.651 51.085 37.314 1.00 0.00 N ATOM 9 CZ ARG A 1 30.476 50.021 36.524 1.00 0.00 C ATOM 10 NH1 ARG A 1 30.320 48.805 37.075 1.00 0.00 N ATOM 11 NH2 ARG A 1 30.255 50.198 35.216 1.00 0.00 N ATOM 0 H1 ARG A 1 30.672 54.541 41.181 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.029 55.496 41.540 1.00 0.00 H new ATOM 0 H3 ARG A 1 31.844 54.833 39.988 1.00 0.00 H new ATOM 0 HA ARG A 1 32.427 53.386 42.509 1.00 0.00 H new ATOM 0 HB2 ARG A 1 32.168 51.380 41.157 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.661 52.273 41.218 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.007 53.104 38.952 1.00 0.00 H new ATOM 0 HG3 ARG A 1 32.591 52.357 38.883 1.00 0.00 H new ATOM 0 HD2 ARG A 1 31.648 50.142 38.899 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.054 50.751 39.296 1.00 0.00 H new ATOM 0 HE ARG A 1 30.562 52.015 36.904 1.00 0.00 H new ATOM 0 HH11 ARG A 1 30.336 48.699 38.089 1.00 0.00 H new ATOM 0 HH12 ARG A 1 30.186 47.988 36.479 1.00 0.00 H new ATOM 0 HH21 ARG A 1 30.221 51.140 34.827 1.00 0.00 H new ATOM 0 HH22 ARG A 1 30.121 49.390 34.608 1.00 0.00 H new ATOM 25 N VAL A 2 34.748 52.911 41.791 1.00 0.00 N ATOM 26 CA VAL A 2 36.180 52.802 41.612 1.00 0.00 C ATOM 27 C VAL A 2 36.562 51.333 41.570 1.00 0.00 C ATOM 28 O VAL A 2 36.188 50.514 42.416 1.00 0.00 O ATOM 29 CB VAL A 2 37.039 53.616 42.582 1.00 0.00 C ATOM 30 CG1 VAL A 2 38.477 53.801 42.090 1.00 0.00 C ATOM 31 CG2 VAL A 2 36.394 55.000 42.595 1.00 0.00 C ATOM 0 H VAL A 2 34.437 52.399 42.617 1.00 0.00 H new ATOM 0 HA VAL A 2 36.411 53.273 40.657 1.00 0.00 H new ATOM 0 HB VAL A 2 37.084 53.111 43.547 1.00 0.00 H new ATOM 0 HG11 VAL A 2 39.038 54.386 42.819 1.00 0.00 H new ATOM 0 HG12 VAL A 2 38.948 52.826 41.967 1.00 0.00 H new ATOM 0 HG13 VAL A 2 38.470 54.324 41.133 1.00 0.00 H new ATOM 0 HG21 VAL A 2 36.948 55.653 43.269 1.00 0.00 H new ATOM 0 HG22 VAL A 2 36.410 55.418 41.589 1.00 0.00 H new ATOM 0 HG23 VAL A 2 35.362 54.917 42.937 1.00 0.00 H new ATOM 41 N ARG A 3 37.399 51.002 40.586 1.00 0.00 N ATOM 42 CA ARG A 3 38.020 49.739 40.224 1.00 0.00 C ATOM 43 C ARG A 3 39.527 49.868 40.064 1.00 0.00 C ATOM 44 O ARG A 3 40.111 50.948 40.059 1.00 0.00 O ATOM 45 CB ARG A 3 37.332 49.151 39.001 1.00 0.00 C ATOM 46 CG ARG A 3 35.867 48.768 39.170 1.00 0.00 C ATOM 47 CD ARG A 3 35.330 48.457 37.769 1.00 0.00 C ATOM 48 NE ARG A 3 35.703 47.084 37.440 1.00 0.00 N ATOM 49 CZ ARG A 3 35.282 46.328 36.415 1.00 0.00 C ATOM 50 NH1 ARG A 3 34.533 46.682 35.354 1.00 0.00 N ATOM 51 NH2 ARG A 3 35.721 45.063 36.390 1.00 0.00 N ATOM 0 H ARG A 3 37.696 51.727 39.933 1.00 0.00 H new ATOM 0 HA ARG A 3 37.882 49.034 41.044 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.405 49.872 38.187 1.00 0.00 H new ATOM 0 HB3 ARG A 3 37.884 48.264 38.691 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.766 47.902 39.824 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.305 49.581 39.629 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.247 48.575 37.741 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.746 49.151 37.038 1.00 0.00 H new ATOM 0 HE ARG A 3 36.371 46.642 38.072 1.00 0.00 H new ATOM 0 HH11 ARG A 3 34.208 47.644 35.257 1.00 0.00 H new ATOM 0 HH12 ARG A 3 34.290 45.988 34.647 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.341 44.724 37.126 1.00 0.00 H new ATOM 0 HH22 ARG A 3 35.435 44.439 35.635 1.00 0.00 H new ATOM 65 N THR A 4 40.182 48.706 40.062 1.00 0.00 N ATOM 66 CA THR A 4 41.548 48.460 39.645 1.00 0.00 C ATOM 67 C THR A 4 41.625 48.048 38.181 1.00 0.00 C ATOM 68 O THR A 4 40.851 47.206 37.725 1.00 0.00 O ATOM 69 CB THR A 4 42.352 47.503 40.526 1.00 0.00 C ATOM 70 OG1 THR A 4 42.114 47.935 41.838 1.00 0.00 O ATOM 71 CG2 THR A 4 43.849 47.711 40.280 1.00 0.00 C ATOM 0 H THR A 4 39.728 47.850 40.379 1.00 0.00 H new ATOM 0 HA THR A 4 42.035 49.426 39.775 1.00 0.00 H new ATOM 0 HB THR A 4 42.079 46.466 40.333 1.00 0.00 H new ATOM 0 HG1 THR A 4 41.433 47.364 42.252 1.00 0.00 H new ATOM 0 HG21 THR A 4 44.419 47.028 40.909 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.076 47.515 39.232 1.00 0.00 H new ATOM 0 HG23 THR A 4 44.118 48.739 40.523 1.00 0.00 H new ATOM 79 N ARG A 5 42.549 48.631 37.419 1.00 0.00 N ATOM 80 CA ARG A 5 42.814 48.181 36.067 1.00 0.00 C ATOM 81 C ARG A 5 44.243 48.497 35.628 1.00 0.00 C ATOM 82 O ARG A 5 44.652 49.643 35.558 1.00 0.00 O ATOM 83 CB ARG A 5 41.775 48.833 35.160 1.00 0.00 C ATOM 84 CG ARG A 5 41.806 48.257 33.744 1.00 0.00 C ATOM 85 CD ARG A 5 41.172 49.099 32.639 1.00 0.00 C ATOM 86 NE ARG A 5 41.126 48.362 31.381 1.00 0.00 N ATOM 87 CZ ARG A 5 40.304 48.446 30.327 1.00 0.00 C ATOM 88 NH1 ARG A 5 39.353 49.383 30.222 1.00 0.00 N ATOM 89 NH2 ARG A 5 40.431 47.586 29.309 1.00 0.00 N ATOM 0 H ARG A 5 43.124 49.417 37.722 1.00 0.00 H new ATOM 0 HA ARG A 5 42.732 47.096 36.008 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.782 48.692 35.587 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.954 49.907 35.118 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.846 48.074 33.476 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.306 47.289 33.761 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.163 49.389 32.932 1.00 0.00 H new ATOM 0 HD3 ARG A 5 41.742 50.018 32.505 1.00 0.00 H new ATOM 0 HE ARG A 5 41.853 47.653 31.287 1.00 0.00 H new ATOM 0 HH11 ARG A 5 39.232 50.072 30.964 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.750 49.408 29.400 1.00 0.00 H new ATOM 0 HH21 ARG A 5 41.154 46.867 29.336 1.00 0.00 H new ATOM 0 HH22 ARG A 5 39.805 47.650 28.506 1.00 0.00 H new ATOM 103 N LYS A 6 45.041 47.430 35.556 1.00 0.00 N ATOM 104 CA LYS A 6 46.478 47.418 35.379 1.00 0.00 C ATOM 105 C LYS A 6 47.270 48.020 36.523 1.00 0.00 C ATOM 106 O LYS A 6 48.031 48.968 36.327 1.00 0.00 O ATOM 107 CB LYS A 6 46.919 47.959 34.020 1.00 0.00 C ATOM 108 CG LYS A 6 46.481 46.878 33.044 1.00 0.00 C ATOM 109 CD LYS A 6 46.797 47.344 31.621 1.00 0.00 C ATOM 110 CE LYS A 6 46.191 46.443 30.555 1.00 0.00 C ATOM 111 NZ LYS A 6 46.609 45.037 30.491 1.00 0.00 N ATOM 0 H LYS A 6 44.662 46.486 35.626 1.00 0.00 H new ATOM 0 HA LYS A 6 46.731 46.358 35.397 1.00 0.00 H new ATOM 0 HB2 LYS A 6 46.446 48.916 33.797 1.00 0.00 H new ATOM 0 HB3 LYS A 6 47.996 48.120 33.983 1.00 0.00 H new ATOM 0 HG2 LYS A 6 46.998 45.943 33.259 1.00 0.00 H new ATOM 0 HG3 LYS A 6 45.414 46.684 33.150 1.00 0.00 H new ATOM 0 HD2 LYS A 6 46.425 48.360 31.486 1.00 0.00 H new ATOM 0 HD3 LYS A 6 47.878 47.380 31.487 1.00 0.00 H new ATOM 0 HE2 LYS A 6 45.109 46.459 30.686 1.00 0.00 H new ATOM 0 HE3 LYS A 6 46.401 46.893 29.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 46.107 44.561 29.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 47.634 44.987 30.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 46.382 44.566 31.390 1.00 0.00 H new ATOM 125 N GLY A 7 47.020 47.606 37.764 1.00 0.00 N ATOM 126 CA GLY A 7 47.616 48.236 38.930 1.00 0.00 C ATOM 127 C GLY A 7 47.019 49.548 39.434 1.00 0.00 C ATOM 128 O GLY A 7 46.822 49.754 40.630 1.00 0.00 O ATOM 0 H GLY A 7 46.400 46.827 37.984 1.00 0.00 H new ATOM 0 HA2 GLY A 7 47.579 47.518 39.750 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.668 48.414 38.709 1.00 0.00 H new ATOM 132 N ARG A 8 46.778 50.477 38.513 1.00 0.00 N ATOM 133 CA ARG A 8 46.235 51.818 38.606 1.00 0.00 C ATOM 134 C ARG A 8 44.752 51.799 38.966 1.00 0.00 C ATOM 135 O ARG A 8 43.941 51.112 38.346 1.00 0.00 O ATOM 136 CB ARG A 8 46.344 52.343 37.173 1.00 0.00 C ATOM 137 CG ARG A 8 46.074 53.825 36.949 1.00 0.00 C ATOM 138 CD ARG A 8 46.429 54.404 35.584 1.00 0.00 C ATOM 139 NE ARG A 8 45.521 53.861 34.573 1.00 0.00 N ATOM 140 CZ ARG A 8 44.509 54.448 33.913 1.00 0.00 C ATOM 141 NH1 ARG A 8 44.011 55.647 34.269 1.00 0.00 N ATOM 142 NH2 ARG A 8 43.920 53.873 32.856 1.00 0.00 N ATOM 0 H ARG A 8 46.995 50.266 37.539 1.00 0.00 H new ATOM 0 HA ARG A 8 46.755 52.406 39.362 1.00 0.00 H new ATOM 0 HB2 ARG A 8 47.348 52.124 36.809 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.650 51.776 36.553 1.00 0.00 H new ATOM 0 HG2 ARG A 8 45.014 54.005 37.126 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.623 54.386 37.706 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.355 55.491 35.608 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.461 54.160 35.331 1.00 0.00 H new ATOM 0 HE ARG A 8 45.682 52.883 34.332 1.00 0.00 H new ATOM 0 HH11 ARG A 8 44.403 56.145 35.068 1.00 0.00 H new ATOM 0 HH12 ARG A 8 43.241 56.057 33.740 1.00 0.00 H new ATOM 0 HH21 ARG A 8 44.238 52.961 32.529 1.00 0.00 H new ATOM 0 HH22 ARG A 8 43.154 54.348 32.378 1.00 0.00 H new ATOM 156 N ARG A 9 44.373 52.711 39.856 1.00 0.00 N ATOM 157 CA ARG A 9 43.007 52.957 40.273 1.00 0.00 C ATOM 158 C ARG A 9 42.202 53.835 39.322 1.00 0.00 C ATOM 159 O ARG A 9 42.697 54.879 38.909 1.00 0.00 O ATOM 160 CB ARG A 9 42.975 53.404 41.730 1.00 0.00 C ATOM 161 CG ARG A 9 43.487 52.413 42.770 1.00 0.00 C ATOM 162 CD ARG A 9 42.459 51.290 42.798 1.00 0.00 C ATOM 163 NE ARG A 9 41.238 51.595 43.544 1.00 0.00 N ATOM 164 CZ ARG A 9 40.228 50.771 43.840 1.00 0.00 C ATOM 165 NH1 ARG A 9 40.186 49.477 43.505 1.00 0.00 N ATOM 166 NH2 ARG A 9 39.143 51.208 44.497 1.00 0.00 N ATOM 0 H ARG A 9 45.043 53.322 40.323 1.00 0.00 H new ATOM 0 HA ARG A 9 42.473 52.008 40.213 1.00 0.00 H new ATOM 0 HB2 ARG A 9 43.561 54.319 41.817 1.00 0.00 H new ATOM 0 HB3 ARG A 9 41.946 53.660 41.983 1.00 0.00 H new ATOM 0 HG2 ARG A 9 44.474 52.036 42.501 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.581 52.884 43.749 1.00 0.00 H new ATOM 0 HD2 ARG A 9 42.188 51.038 41.773 1.00 0.00 H new ATOM 0 HD3 ARG A 9 42.922 50.404 43.232 1.00 0.00 H new ATOM 0 HE ARG A 9 41.146 52.554 43.879 1.00 0.00 H new ATOM 0 HH11 ARG A 9 40.960 49.058 42.989 1.00 0.00 H new ATOM 0 HH12 ARG A 9 39.380 48.909 43.766 1.00 0.00 H new ATOM 0 HH21 ARG A 9 39.078 52.186 44.780 1.00 0.00 H new ATOM 0 HH22 ARG A 9 38.383 50.563 44.713 1.00 0.00 H new ATOM 180 N ILE A 10 41.040 53.356 38.865 1.00 0.00 N ATOM 181 CA ILE A 10 40.237 54.121 37.944 1.00 0.00 C ATOM 182 C ILE A 10 38.826 54.374 38.454 1.00 0.00 C ATOM 183 O ILE A 10 38.198 53.477 39.021 1.00 0.00 O ATOM 184 CB ILE A 10 40.164 53.369 36.617 1.00 0.00 C ATOM 185 CG1 ILE A 10 39.812 51.894 36.810 1.00 0.00 C ATOM 186 CG2 ILE A 10 41.434 53.619 35.815 1.00 0.00 C ATOM 187 CD1 ILE A 10 39.202 51.096 35.660 1.00 0.00 C ATOM 0 H ILE A 10 40.649 52.450 39.123 1.00 0.00 H new ATOM 0 HA ILE A 10 40.712 55.095 37.825 1.00 0.00 H new ATOM 0 HB ILE A 10 39.338 53.760 36.023 1.00 0.00 H new ATOM 0 HG12 ILE A 10 40.725 51.380 37.112 1.00 0.00 H new ATOM 0 HG13 ILE A 10 39.119 51.834 37.649 1.00 0.00 H new ATOM 0 HG21 ILE A 10 41.379 53.081 34.869 1.00 0.00 H new ATOM 0 HG22 ILE A 10 41.537 54.686 35.620 1.00 0.00 H new ATOM 0 HG23 ILE A 10 42.297 53.269 36.381 1.00 0.00 H new ATOM 0 HD11 ILE A 10 39.021 50.071 35.984 1.00 0.00 H new ATOM 0 HD12 ILE A 10 38.259 51.553 35.360 1.00 0.00 H new ATOM 0 HD13 ILE A 10 39.890 51.093 34.814 1.00 0.00 H new ATOM 199 N ARG A 11 38.297 55.586 38.290 1.00 0.00 N ATOM 200 CA ARG A 11 36.961 56.013 38.662 1.00 0.00 C ATOM 201 C ARG A 11 36.048 56.209 37.453 1.00 0.00 C ATOM 202 O ARG A 11 36.363 57.016 36.589 1.00 0.00 O ATOM 203 CB ARG A 11 36.970 57.227 39.581 1.00 0.00 C ATOM 204 CG ARG A 11 35.548 57.690 39.888 1.00 0.00 C ATOM 205 CD ARG A 11 35.565 58.747 40.979 1.00 0.00 C ATOM 206 NE ARG A 11 34.220 59.233 41.270 1.00 0.00 N ATOM 207 CZ ARG A 11 33.739 60.039 42.225 1.00 0.00 C ATOM 208 NH1 ARG A 11 34.604 60.533 43.126 1.00 0.00 N ATOM 209 NH2 ARG A 11 32.449 60.375 42.334 1.00 0.00 N ATOM 0 H ARG A 11 38.832 56.342 37.864 1.00 0.00 H new ATOM 0 HA ARG A 11 36.534 55.193 39.239 1.00 0.00 H new ATOM 0 HB2 ARG A 11 37.485 56.981 40.510 1.00 0.00 H new ATOM 0 HB3 ARG A 11 37.527 58.038 39.113 1.00 0.00 H new ATOM 0 HG2 ARG A 11 35.087 58.094 38.987 1.00 0.00 H new ATOM 0 HG3 ARG A 11 34.941 56.841 40.203 1.00 0.00 H new ATOM 0 HD2 ARG A 11 36.007 58.331 41.884 1.00 0.00 H new ATOM 0 HD3 ARG A 11 36.196 59.581 40.670 1.00 0.00 H new ATOM 0 HE ARG A 11 33.510 58.893 40.621 1.00 0.00 H new ATOM 0 HH11 ARG A 11 35.593 60.291 43.069 1.00 0.00 H new ATOM 0 HH12 ARG A 11 34.272 61.150 43.867 1.00 0.00 H new ATOM 0 HH21 ARG A 11 31.769 60.012 41.666 1.00 0.00 H new ATOM 0 HH22 ARG A 11 32.145 60.994 43.085 1.00 0.00 H new ATOM 223 N ILE A 12 35.031 55.345 37.362 1.00 0.00 N ATOM 224 CA ILE A 12 33.961 55.534 36.394 1.00 0.00 C ATOM 225 C ILE A 12 32.668 55.981 37.078 1.00 0.00 C ATOM 226 O ILE A 12 32.099 55.157 37.779 1.00 0.00 O ATOM 227 CB ILE A 12 33.747 54.317 35.501 1.00 0.00 C ATOM 228 CG1 ILE A 12 33.576 52.966 36.176 1.00 0.00 C ATOM 229 CG2 ILE A 12 34.727 54.181 34.339 1.00 0.00 C ATOM 230 CD1 ILE A 12 34.848 52.344 36.748 1.00 0.00 C ATOM 0 H ILE A 12 34.932 54.515 37.946 1.00 0.00 H new ATOM 0 HA ILE A 12 34.277 56.337 35.729 1.00 0.00 H new ATOM 0 HB ILE A 12 32.765 54.580 35.108 1.00 0.00 H new ATOM 0 HG12 ILE A 12 32.852 53.073 36.983 1.00 0.00 H new ATOM 0 HG13 ILE A 12 33.147 52.271 35.453 1.00 0.00 H new ATOM 0 HG21 ILE A 12 34.490 53.285 33.766 1.00 0.00 H new ATOM 0 HG22 ILE A 12 34.649 55.056 33.693 1.00 0.00 H new ATOM 0 HG23 ILE A 12 35.743 54.105 34.727 1.00 0.00 H new ATOM 0 HD11 ILE A 12 34.610 51.384 37.205 1.00 0.00 H new ATOM 0 HD12 ILE A 12 35.572 52.195 35.947 1.00 0.00 H new ATOM 0 HD13 ILE A 12 35.272 53.009 37.501 1.00 0.00 H new