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+ -111:sc= 0.0905 (180deg=-0.00822) USER MOD Single : A 4 THR OG1 : rot 40:sc= 0.342 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.086 55.867 39.607 1.00 0.00 N ATOM 2 CA ARG A 1 31.662 54.629 40.083 1.00 0.00 C ATOM 3 C ARG A 1 33.092 54.519 39.584 1.00 0.00 C ATOM 4 O ARG A 1 33.457 55.084 38.550 1.00 0.00 O ATOM 5 CB ARG A 1 30.762 53.476 39.648 1.00 0.00 C ATOM 6 CG ARG A 1 29.420 53.341 40.364 1.00 0.00 C ATOM 7 CD ARG A 1 28.643 52.156 39.812 1.00 0.00 C ATOM 8 NE ARG A 1 28.969 50.875 40.440 1.00 0.00 N ATOM 9 CZ ARG A 1 28.739 49.648 39.948 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.114 49.288 38.827 1.00 0.00 N ATOM 11 NH2 ARG A 1 29.327 48.592 40.533 1.00 0.00 N ATOM 0 H1 ARG A 1 30.942 56.514 40.409 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.729 56.307 38.918 1.00 0.00 H new ATOM 0 H3 ARG A 1 30.172 55.672 39.151 1.00 0.00 H new ATOM 0 HA ARG A 1 31.716 54.597 41.171 1.00 0.00 H new ATOM 0 HB2 ARG A 1 30.568 53.581 38.580 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.314 52.545 39.782 1.00 0.00 H new ATOM 0 HG2 ARG A 1 29.583 53.211 41.434 1.00 0.00 H new ATOM 0 HG3 ARG A 1 28.840 54.255 40.238 1.00 0.00 H new ATOM 0 HD2 ARG A 1 27.577 52.347 39.935 1.00 0.00 H new ATOM 0 HD3 ARG A 1 28.831 52.080 38.741 1.00 0.00 H new ATOM 0 HE ARG A 1 29.421 50.920 41.353 1.00 0.00 H new ATOM 0 HH11 ARG A 1 27.730 50.000 38.206 1.00 0.00 H new ATOM 0 HH12 ARG A 1 28.020 48.300 38.590 1.00 0.00 H new ATOM 0 HH21 ARG A 1 29.938 48.730 41.338 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.163 47.652 40.172 1.00 0.00 H new ATOM 25 N VAL A 2 33.938 53.705 40.214 1.00 0.00 N ATOM 26 CA VAL A 2 35.289 53.534 39.699 1.00 0.00 C ATOM 27 C VAL A 2 35.718 52.085 39.883 1.00 0.00 C ATOM 28 O VAL A 2 35.311 51.388 40.813 1.00 0.00 O ATOM 29 CB VAL A 2 36.291 54.417 40.442 1.00 0.00 C ATOM 30 CG1 VAL A 2 37.769 54.145 40.228 1.00 0.00 C ATOM 31 CG2 VAL A 2 36.182 55.881 40.018 1.00 0.00 C ATOM 0 H VAL A 2 33.719 53.170 41.055 1.00 0.00 H new ATOM 0 HA VAL A 2 35.279 53.815 38.646 1.00 0.00 H new ATOM 0 HB VAL A 2 36.011 54.188 41.470 1.00 0.00 H new ATOM 0 HG11 VAL A 2 38.357 54.848 40.818 1.00 0.00 H new ATOM 0 HG12 VAL A 2 38.000 53.127 40.540 1.00 0.00 H new ATOM 0 HG13 VAL A 2 38.012 54.265 39.172 1.00 0.00 H new ATOM 0 HG21 VAL A 2 36.911 56.475 40.569 1.00 0.00 H new ATOM 0 HG22 VAL A 2 36.379 55.966 38.949 1.00 0.00 H new ATOM 0 HG23 VAL A 2 35.178 56.248 40.233 1.00 0.00 H new ATOM 41 N ARG A 3 36.571 51.596 38.989 1.00 0.00 N ATOM 42 CA ARG A 3 37.117 50.256 38.948 1.00 0.00 C ATOM 43 C ARG A 3 38.600 50.272 38.606 1.00 0.00 C ATOM 44 O ARG A 3 39.161 51.278 38.169 1.00 0.00 O ATOM 45 CB ARG A 3 36.370 49.374 37.956 1.00 0.00 C ATOM 46 CG ARG A 3 34.855 49.229 37.952 1.00 0.00 C ATOM 47 CD ARG A 3 34.591 48.397 36.710 1.00 0.00 C ATOM 48 NE ARG A 3 35.036 47.003 36.767 1.00 0.00 N ATOM 49 CZ ARG A 3 35.010 46.105 35.776 1.00 0.00 C ATOM 50 NH1 ARG A 3 34.484 46.451 34.591 1.00 0.00 N ATOM 51 NH2 ARG A 3 35.549 44.892 35.948 1.00 0.00 N ATOM 0 H ARG A 3 36.920 52.171 38.222 1.00 0.00 H new ATOM 0 HA ARG A 3 36.991 49.836 39.946 1.00 0.00 H new ATOM 0 HB2 ARG A 3 36.650 49.721 36.962 1.00 0.00 H new ATOM 0 HB3 ARG A 3 36.777 48.369 38.069 1.00 0.00 H new ATOM 0 HG2 ARG A 3 34.495 48.733 38.853 1.00 0.00 H new ATOM 0 HG3 ARG A 3 34.358 50.198 37.901 1.00 0.00 H new ATOM 0 HD2 ARG A 3 33.520 48.408 36.510 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.079 48.879 35.863 1.00 0.00 H new ATOM 0 HE ARG A 3 35.407 46.681 37.661 1.00 0.00 H new ATOM 0 HH11 ARG A 3 34.110 47.390 34.454 1.00 0.00 H new ATOM 0 HH12 ARG A 3 34.458 45.775 33.828 1.00 0.00 H new ATOM 0 HH21 ARG A 3 35.983 44.648 36.838 1.00 0.00 H new ATOM 0 HH22 ARG A 3 35.526 44.211 35.189 1.00 0.00 H new ATOM 65 N THR A 4 39.300 49.143 38.703 1.00 0.00 N ATOM 66 CA THR A 4 40.624 49.001 38.127 1.00 0.00 C ATOM 67 C THR A 4 40.621 48.081 36.912 1.00 0.00 C ATOM 68 O THR A 4 39.744 47.233 36.753 1.00 0.00 O ATOM 69 CB THR A 4 41.692 48.664 39.169 1.00 0.00 C ATOM 70 OG1 THR A 4 42.967 48.631 38.560 1.00 0.00 O ATOM 71 CG2 THR A 4 41.470 47.280 39.768 1.00 0.00 C ATOM 0 H THR A 4 38.962 48.308 39.182 1.00 0.00 H new ATOM 0 HA THR A 4 40.916 49.980 37.748 1.00 0.00 H new ATOM 0 HB THR A 4 41.629 49.429 39.943 1.00 0.00 H new ATOM 0 HG1 THR A 4 43.037 49.358 37.907 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.247 47.073 40.504 1.00 0.00 H new ATOM 0 HG22 THR A 4 40.494 47.245 40.251 1.00 0.00 H new ATOM 0 HG23 THR A 4 41.511 46.531 38.978 1.00 0.00 H new ATOM 79 N ARG A 5 41.550 48.336 36.000 1.00 0.00 N ATOM 80 CA ARG A 5 41.797 47.595 34.773 1.00 0.00 C ATOM 81 C ARG A 5 43.246 47.599 34.330 1.00 0.00 C ATOM 82 O ARG A 5 43.783 48.590 33.846 1.00 0.00 O ATOM 83 CB ARG A 5 40.838 48.093 33.700 1.00 0.00 C ATOM 84 CG ARG A 5 40.841 47.380 32.346 1.00 0.00 C ATOM 85 CD ARG A 5 42.105 47.538 31.501 1.00 0.00 C ATOM 86 NE ARG A 5 41.829 47.014 30.164 1.00 0.00 N ATOM 87 CZ ARG A 5 42.254 47.447 28.967 1.00 0.00 C ATOM 88 NH1 ARG A 5 42.962 48.575 28.802 1.00 0.00 N ATOM 89 NH2 ARG A 5 41.938 46.795 27.834 1.00 0.00 N ATOM 0 H ARG A 5 42.194 49.120 36.107 1.00 0.00 H new ATOM 0 HA ARG A 5 41.600 46.540 34.966 1.00 0.00 H new ATOM 0 HB2 ARG A 5 39.827 48.038 34.104 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.053 49.147 33.523 1.00 0.00 H new ATOM 0 HG2 ARG A 5 40.676 46.317 32.519 1.00 0.00 H new ATOM 0 HG3 ARG A 5 39.993 47.744 31.765 1.00 0.00 H new ATOM 0 HD2 ARG A 5 42.397 48.587 31.446 1.00 0.00 H new ATOM 0 HD3 ARG A 5 42.936 47.000 31.956 1.00 0.00 H new ATOM 0 HE ARG A 5 41.221 46.195 30.137 1.00 0.00 H new ATOM 0 HH11 ARG A 5 43.202 49.149 29.610 1.00 0.00 H new ATOM 0 HH12 ARG A 5 43.260 48.858 27.869 1.00 0.00 H new ATOM 0 HH21 ARG A 5 41.364 45.953 27.873 1.00 0.00 H new ATOM 0 HH22 ARG A 5 42.272 47.143 26.935 1.00 0.00 H new ATOM 103 N LYS A 6 43.951 46.480 34.496 1.00 0.00 N ATOM 104 CA LYS A 6 45.374 46.299 34.237 1.00 0.00 C ATOM 105 C LYS A 6 46.329 47.275 34.908 1.00 0.00 C ATOM 106 O LYS A 6 47.160 47.957 34.303 1.00 0.00 O ATOM 107 CB LYS A 6 45.733 46.130 32.767 1.00 0.00 C ATOM 108 CG LYS A 6 45.047 44.971 32.062 1.00 0.00 C ATOM 109 CD LYS A 6 45.815 43.677 32.324 1.00 0.00 C ATOM 110 CE LYS A 6 45.194 42.571 31.478 1.00 0.00 C ATOM 111 NZ LYS A 6 44.166 41.796 32.200 1.00 0.00 N ATOM 0 H LYS A 6 43.513 45.624 34.836 1.00 0.00 H new ATOM 0 HA LYS A 6 45.538 45.347 34.741 1.00 0.00 H new ATOM 0 HB2 LYS A 6 45.486 47.052 32.241 1.00 0.00 H new ATOM 0 HB3 LYS A 6 46.812 45.996 32.686 1.00 0.00 H new ATOM 0 HG2 LYS A 6 44.021 44.874 32.417 1.00 0.00 H new ATOM 0 HG3 LYS A 6 44.997 45.164 30.990 1.00 0.00 H new ATOM 0 HD2 LYS A 6 46.868 43.803 32.071 1.00 0.00 H new ATOM 0 HD3 LYS A 6 45.770 43.417 33.381 1.00 0.00 H new ATOM 0 HE2 LYS A 6 44.748 43.011 30.586 1.00 0.00 H new ATOM 0 HE3 LYS A 6 45.980 41.895 31.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 43.782 41.060 31.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 44.592 41.350 33.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 43.399 42.431 32.499 1.00 0.00 H new ATOM 125 N GLY A 7 46.064 47.552 36.183 1.00 0.00 N ATOM 126 CA GLY A 7 46.787 48.425 37.084 1.00 0.00 C ATOM 127 C GLY A 7 46.504 49.926 37.109 1.00 0.00 C ATOM 128 O GLY A 7 47.202 50.678 37.771 1.00 0.00 O ATOM 0 H GLY A 7 45.261 47.127 36.647 1.00 0.00 H new ATOM 0 HA2 GLY A 7 46.623 48.051 38.094 1.00 0.00 H new ATOM 0 HA3 GLY A 7 47.848 48.302 36.867 1.00 0.00 H new ATOM 132 N ARG A 8 45.538 50.439 36.342 1.00 0.00 N ATOM 133 CA ARG A 8 44.978 51.778 36.385 1.00 0.00 C ATOM 134 C ARG A 8 43.573 51.863 36.975 1.00 0.00 C ATOM 135 O ARG A 8 42.775 50.995 36.655 1.00 0.00 O ATOM 136 CB ARG A 8 45.087 52.239 34.938 1.00 0.00 C ATOM 137 CG ARG A 8 46.493 52.298 34.355 1.00 0.00 C ATOM 138 CD ARG A 8 46.401 52.762 32.905 1.00 0.00 C ATOM 139 NE ARG A 8 47.626 53.494 32.566 1.00 0.00 N ATOM 140 CZ ARG A 8 48.757 52.948 32.124 1.00 0.00 C ATOM 141 NH1 ARG A 8 48.779 51.801 31.431 1.00 0.00 N ATOM 142 NH2 ARG A 8 49.899 53.621 32.307 1.00 0.00 N ATOM 0 H ARG A 8 45.096 49.875 35.617 1.00 0.00 H new ATOM 0 HA ARG A 8 45.515 52.431 37.073 1.00 0.00 H new ATOM 0 HB2 ARG A 8 44.487 51.571 34.320 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.642 53.231 34.860 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.113 52.983 34.933 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.966 51.317 34.409 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.277 51.906 32.242 1.00 0.00 H new ATOM 0 HD3 ARG A 8 45.529 53.401 32.768 1.00 0.00 H new ATOM 0 HE ARG A 8 47.610 54.508 32.678 1.00 0.00 H new ATOM 0 HH11 ARG A 8 47.907 51.313 31.224 1.00 0.00 H new ATOM 0 HH12 ARG A 8 49.667 51.416 31.110 1.00 0.00 H new ATOM 0 HH21 ARG A 8 49.887 54.527 32.775 1.00 0.00 H new ATOM 0 HH22 ARG A 8 50.781 53.228 31.979 1.00 0.00 H new ATOM 156 N ARG A 9 43.271 52.905 37.753 1.00 0.00 N ATOM 157 CA ARG A 9 41.897 53.241 38.080 1.00 0.00 C ATOM 158 C ARG A 9 41.158 53.907 36.918 1.00 0.00 C ATOM 159 O ARG A 9 41.527 54.955 36.402 1.00 0.00 O ATOM 160 CB ARG A 9 41.965 54.164 39.296 1.00 0.00 C ATOM 161 CG ARG A 9 42.157 53.476 40.643 1.00 0.00 C ATOM 162 CD ARG A 9 42.150 54.366 41.875 1.00 0.00 C ATOM 163 NE ARG A 9 43.363 55.173 41.976 1.00 0.00 N ATOM 164 CZ ARG A 9 44.510 54.759 42.549 1.00 0.00 C ATOM 165 NH1 ARG A 9 44.744 53.580 43.133 1.00 0.00 N ATOM 166 NH2 ARG A 9 45.587 55.555 42.647 1.00 0.00 N ATOM 0 H ARG A 9 43.966 53.527 38.165 1.00 0.00 H new ATOM 0 HA ARG A 9 41.328 52.336 38.292 1.00 0.00 H new ATOM 0 HB2 ARG A 9 42.785 54.867 39.149 1.00 0.00 H new ATOM 0 HB3 ARG A 9 41.046 54.749 39.336 1.00 0.00 H new ATOM 0 HG2 ARG A 9 41.371 52.730 40.758 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.105 52.939 40.618 1.00 0.00 H new ATOM 0 HD2 ARG A 9 41.280 55.022 41.843 1.00 0.00 H new ATOM 0 HD3 ARG A 9 42.051 53.748 42.768 1.00 0.00 H new ATOM 0 HE ARG A 9 43.340 56.115 41.586 1.00 0.00 H new ATOM 0 HH11 ARG A 9 44.006 52.878 43.178 1.00 0.00 H new ATOM 0 HH12 ARG A 9 45.661 53.383 43.534 1.00 0.00 H new ATOM 0 HH21 ARG A 9 45.553 56.507 42.281 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.439 55.208 43.087 1.00 0.00 H new ATOM 180 N ILE A 10 40.091 53.238 36.491 1.00 0.00 N ATOM 181 CA ILE A 10 39.240 53.649 35.392 1.00 0.00 C ATOM 182 C ILE A 10 37.923 54.066 36.034 1.00 0.00 C ATOM 183 O ILE A 10 37.290 53.375 36.842 1.00 0.00 O ATOM 184 CB ILE A 10 39.290 52.648 34.244 1.00 0.00 C ATOM 185 CG1 ILE A 10 38.642 53.171 32.966 1.00 0.00 C ATOM 186 CG2 ILE A 10 38.835 51.206 34.483 1.00 0.00 C ATOM 187 CD1 ILE A 10 38.891 52.361 31.699 1.00 0.00 C ATOM 0 H ILE A 10 39.789 52.363 36.920 1.00 0.00 H new ATOM 0 HA ILE A 10 39.562 54.526 34.831 1.00 0.00 H new ATOM 0 HB ILE A 10 40.372 52.565 34.141 1.00 0.00 H new ATOM 0 HG12 ILE A 10 37.566 53.230 33.128 1.00 0.00 H new ATOM 0 HG13 ILE A 10 38.995 54.188 32.796 1.00 0.00 H new ATOM 0 HG21 ILE A 10 38.938 50.634 33.561 1.00 0.00 H new ATOM 0 HG22 ILE A 10 39.451 50.754 35.260 1.00 0.00 H new ATOM 0 HG23 ILE A 10 37.792 51.201 34.798 1.00 0.00 H new ATOM 0 HD11 ILE A 10 38.380 52.832 30.860 1.00 0.00 H new ATOM 0 HD12 ILE A 10 39.961 52.322 31.496 1.00 0.00 H new ATOM 0 HD13 ILE A 10 38.510 51.349 31.834 1.00 0.00 H new ATOM 199 N ARG A 11 37.399 55.196 35.580 1.00 0.00 N ATOM 200 CA ARG A 11 36.055 55.680 35.833 1.00 0.00 C ATOM 201 C ARG A 11 34.949 55.085 34.963 1.00 0.00 C ATOM 202 O ARG A 11 35.188 54.483 33.919 1.00 0.00 O ATOM 203 CB ARG A 11 36.112 57.203 35.836 1.00 0.00 C ATOM 204 CG ARG A 11 37.283 57.786 36.631 1.00 0.00 C ATOM 205 CD ARG A 11 37.507 59.290 36.517 1.00 0.00 C ATOM 206 NE ARG A 11 38.688 59.765 37.229 1.00 0.00 N ATOM 207 CZ ARG A 11 39.177 60.996 37.383 1.00 0.00 C ATOM 208 NH1 ARG A 11 38.638 62.159 36.970 1.00 0.00 N ATOM 209 NH2 ARG A 11 40.367 61.209 37.959 1.00 0.00 N ATOM 0 H ARG A 11 37.934 55.834 34.991 1.00 0.00 H new ATOM 0 HA ARG A 11 35.739 55.316 36.811 1.00 0.00 H new ATOM 0 HB2 ARG A 11 36.176 57.555 34.806 1.00 0.00 H new ATOM 0 HB3 ARG A 11 35.180 57.589 36.248 1.00 0.00 H new ATOM 0 HG2 ARG A 11 37.134 57.543 37.683 1.00 0.00 H new ATOM 0 HG3 ARG A 11 38.195 57.281 36.313 1.00 0.00 H new ATOM 0 HD2 ARG A 11 37.598 59.556 35.464 1.00 0.00 H new ATOM 0 HD3 ARG A 11 36.629 59.809 36.902 1.00 0.00 H new ATOM 0 HE ARG A 11 39.231 59.032 37.686 1.00 0.00 H new ATOM 0 HH11 ARG A 11 37.747 62.160 36.473 1.00 0.00 H new ATOM 0 HH12 ARG A 11 39.120 63.039 37.154 1.00 0.00 H new ATOM 0 HH21 ARG A 11 40.921 60.420 38.291 1.00 0.00 H new ATOM 0 HH22 ARG A 11 40.719 62.160 38.065 1.00 0.00 H new ATOM 223 N ILE A 12 33.737 55.279 35.488 1.00 0.00 N ATOM 224 CA ILE A 12 32.449 54.975 34.904 1.00 0.00 C ATOM 225 C ILE A 12 31.441 55.921 35.517 1.00 0.00 C ATOM 226 O ILE A 12 30.570 55.510 36.286 1.00 0.00 O ATOM 227 CB ILE A 12 32.022 53.512 34.904 1.00 0.00 C ATOM 228 CG1 ILE A 12 32.255 52.826 36.243 1.00 0.00 C ATOM 229 CG2 ILE A 12 32.569 52.707 33.726 1.00 0.00 C ATOM 230 CD1 ILE A 12 31.670 51.418 36.296 1.00 0.00 C ATOM 0 H ILE A 12 33.634 55.690 36.416 1.00 0.00 H new ATOM 0 HA ILE A 12 32.524 55.140 33.829 1.00 0.00 H new ATOM 0 HB ILE A 12 30.942 53.536 34.756 1.00 0.00 H new ATOM 0 HG12 ILE A 12 33.326 52.777 36.439 1.00 0.00 H new ATOM 0 HG13 ILE A 12 31.813 53.428 37.036 1.00 0.00 H new ATOM 0 HG21 ILE A 12 32.221 51.676 33.797 1.00 0.00 H new ATOM 0 HG22 ILE A 12 32.218 53.145 32.792 1.00 0.00 H new ATOM 0 HG23 ILE A 12 33.659 52.725 33.748 1.00 0.00 H new ATOM 0 HD11 ILE A 12 31.867 50.979 37.274 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.594 51.465 36.129 1.00 0.00 H new ATOM 0 HD13 ILE A 12 32.131 50.803 35.523 1.00 0.00 H new