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+ 176:sc= 0.179 (180deg=0.176) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.011 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.778 54.811 41.938 1.00 0.00 N ATOM 2 CA ARG A 1 32.398 53.535 42.234 1.00 0.00 C ATOM 3 C ARG A 1 33.755 53.447 41.542 1.00 0.00 C ATOM 4 O ARG A 1 34.200 54.247 40.723 1.00 0.00 O ATOM 5 CB ARG A 1 31.372 52.470 41.882 1.00 0.00 C ATOM 6 CG ARG A 1 30.262 52.087 42.859 1.00 0.00 C ATOM 7 CD ARG A 1 29.201 51.131 42.327 1.00 0.00 C ATOM 8 NE ARG A 1 29.701 49.767 42.124 1.00 0.00 N ATOM 9 CZ ARG A 1 29.172 48.748 41.438 1.00 0.00 C ATOM 10 NH1 ARG A 1 27.999 48.754 40.784 1.00 0.00 N ATOM 11 NH2 ARG A 1 29.745 47.536 41.425 1.00 0.00 N ATOM 0 H1 ARG A 1 30.826 54.839 42.355 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.355 55.578 42.339 1.00 0.00 H new ATOM 0 H3 ARG A 1 31.708 54.932 40.907 1.00 0.00 H new ATOM 0 HA ARG A 1 32.650 53.391 43.285 1.00 0.00 H new ATOM 0 HB2 ARG A 1 30.888 52.788 40.959 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.925 51.558 41.655 1.00 0.00 H new ATOM 0 HG2 ARG A 1 30.720 51.636 43.739 1.00 0.00 H new ATOM 0 HG3 ARG A 1 29.766 53.000 43.190 1.00 0.00 H new ATOM 0 HD2 ARG A 1 28.363 51.104 43.024 1.00 0.00 H new ATOM 0 HD3 ARG A 1 28.817 51.515 41.382 1.00 0.00 H new ATOM 0 HE ARG A 1 30.592 49.564 42.577 1.00 0.00 H new ATOM 0 HH11 ARG A 1 27.421 49.594 40.782 1.00 0.00 H new ATOM 0 HH12 ARG A 1 27.687 47.918 40.289 1.00 0.00 H new ATOM 0 HH21 ARG A 1 30.606 47.373 41.947 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.320 46.777 40.893 1.00 0.00 H new ATOM 25 N VAL A 2 34.512 52.484 42.056 1.00 0.00 N ATOM 26 CA VAL A 2 35.949 52.421 41.826 1.00 0.00 C ATOM 27 C VAL A 2 36.322 50.999 41.443 1.00 0.00 C ATOM 28 O VAL A 2 35.949 50.041 42.121 1.00 0.00 O ATOM 29 CB VAL A 2 36.857 52.920 42.944 1.00 0.00 C ATOM 30 CG1 VAL A 2 36.967 54.448 43.046 1.00 0.00 C ATOM 31 CG2 VAL A 2 36.655 52.296 44.324 1.00 0.00 C ATOM 0 H VAL A 2 34.149 51.730 42.640 1.00 0.00 H new ATOM 0 HA VAL A 2 36.132 53.133 41.021 1.00 0.00 H new ATOM 0 HB VAL A 2 37.818 52.540 42.598 1.00 0.00 H new ATOM 0 HG11 VAL A 2 37.633 54.711 43.868 1.00 0.00 H new ATOM 0 HG12 VAL A 2 37.367 54.847 42.114 1.00 0.00 H new ATOM 0 HG13 VAL A 2 35.980 54.872 43.229 1.00 0.00 H new ATOM 0 HG21 VAL A 2 37.361 52.735 45.029 1.00 0.00 H new ATOM 0 HG22 VAL A 2 35.637 52.486 44.664 1.00 0.00 H new ATOM 0 HG23 VAL A 2 36.823 51.221 44.265 1.00 0.00 H new ATOM 41 N ARG A 3 37.236 50.926 40.482 1.00 0.00 N ATOM 42 CA ARG A 3 37.815 49.731 39.900 1.00 0.00 C ATOM 43 C ARG A 3 39.310 49.880 39.687 1.00 0.00 C ATOM 44 O ARG A 3 39.894 50.883 39.287 1.00 0.00 O ATOM 45 CB ARG A 3 36.985 49.344 38.673 1.00 0.00 C ATOM 46 CG ARG A 3 35.522 49.030 38.980 1.00 0.00 C ATOM 47 CD ARG A 3 34.876 48.226 37.847 1.00 0.00 C ATOM 48 NE ARG A 3 35.056 46.809 38.098 1.00 0.00 N ATOM 49 CZ ARG A 3 35.148 45.858 37.157 1.00 0.00 C ATOM 50 NH1 ARG A 3 35.276 46.159 35.856 1.00 0.00 N ATOM 51 NH2 ARG A 3 35.270 44.565 37.485 1.00 0.00 N ATOM 0 H ARG A 3 37.619 51.772 40.059 1.00 0.00 H new ATOM 0 HA ARG A 3 37.760 48.884 40.584 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.026 50.158 37.949 1.00 0.00 H new ATOM 0 HB3 ARG A 3 37.440 48.474 38.200 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.456 48.468 39.911 1.00 0.00 H new ATOM 0 HG3 ARG A 3 34.972 49.959 39.129 1.00 0.00 H new ATOM 0 HD2 ARG A 3 33.814 48.462 37.778 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.325 48.497 36.892 1.00 0.00 H new ATOM 0 HE ARG A 3 35.118 46.511 39.071 1.00 0.00 H new ATOM 0 HH11 ARG A 3 35.306 47.134 35.559 1.00 0.00 H new ATOM 0 HH12 ARG A 3 35.344 45.413 35.164 1.00 0.00 H new ATOM 0 HH21 ARG A 3 35.294 44.288 38.466 1.00 0.00 H new ATOM 0 HH22 ARG A 3 35.338 43.858 36.753 1.00 0.00 H new ATOM 65 N THR A 4 39.991 48.746 39.920 1.00 0.00 N ATOM 66 CA THR A 4 41.412 48.585 39.702 1.00 0.00 C ATOM 67 C THR A 4 41.603 48.058 38.293 1.00 0.00 C ATOM 68 O THR A 4 40.961 47.089 37.897 1.00 0.00 O ATOM 69 CB THR A 4 41.975 47.610 40.733 1.00 0.00 C ATOM 70 OG1 THR A 4 41.216 46.465 41.059 1.00 0.00 O ATOM 71 CG2 THR A 4 42.113 48.269 42.110 1.00 0.00 C ATOM 0 H THR A 4 39.543 47.901 40.275 1.00 0.00 H new ATOM 0 HA THR A 4 41.940 49.532 39.814 1.00 0.00 H new ATOM 0 HB THR A 4 42.893 47.320 40.222 1.00 0.00 H new ATOM 0 HG1 THR A 4 41.697 45.933 41.727 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.516 47.547 42.820 1.00 0.00 H new ATOM 0 HG22 THR A 4 42.786 49.123 42.039 1.00 0.00 H new ATOM 0 HG23 THR A 4 41.134 48.606 42.452 1.00 0.00 H new ATOM 79 N ARG A 5 42.432 48.670 37.447 1.00 0.00 N ATOM 80 CA ARG A 5 42.723 48.258 36.090 1.00 0.00 C ATOM 81 C ARG A 5 44.211 48.506 35.865 1.00 0.00 C ATOM 82 O ARG A 5 44.619 49.660 35.853 1.00 0.00 O ATOM 83 CB ARG A 5 41.742 48.918 35.124 1.00 0.00 C ATOM 84 CG ARG A 5 41.680 48.116 33.830 1.00 0.00 C ATOM 85 CD ARG A 5 40.804 48.647 32.694 1.00 0.00 C ATOM 86 NE ARG A 5 40.672 47.672 31.624 1.00 0.00 N ATOM 87 CZ ARG A 5 40.058 47.832 30.446 1.00 0.00 C ATOM 88 NH1 ARG A 5 39.446 48.992 30.154 1.00 0.00 N ATOM 89 NH2 ARG A 5 40.053 46.772 29.630 1.00 0.00 N ATOM 0 H ARG A 5 42.942 49.512 37.713 1.00 0.00 H new ATOM 0 HA ARG A 5 42.564 47.197 35.900 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.752 48.974 35.577 1.00 0.00 H new ATOM 0 HB3 ARG A 5 42.055 49.941 34.915 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.697 48.018 33.449 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.334 47.112 34.076 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.817 48.900 33.082 1.00 0.00 H new ATOM 0 HD3 ARG A 5 41.236 49.566 32.299 1.00 0.00 H new ATOM 0 HE ARG A 5 41.097 46.760 31.791 1.00 0.00 H new ATOM 0 HH11 ARG A 5 39.448 49.755 30.831 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.979 49.110 29.255 1.00 0.00 H new ATOM 0 HH21 ARG A 5 40.502 45.903 29.920 1.00 0.00 H new ATOM 0 HH22 ARG A 5 39.600 46.833 28.718 1.00 0.00 H new ATOM 103 N LYS A 6 44.981 47.418 35.692 1.00 0.00 N ATOM 104 CA LYS A 6 46.259 47.401 35.006 1.00 0.00 C ATOM 105 C LYS A 6 47.316 48.385 35.488 1.00 0.00 C ATOM 106 O LYS A 6 47.935 49.120 34.726 1.00 0.00 O ATOM 107 CB LYS A 6 45.884 47.491 33.528 1.00 0.00 C ATOM 108 CG LYS A 6 46.970 47.022 32.559 1.00 0.00 C ATOM 109 CD LYS A 6 46.857 47.596 31.149 1.00 0.00 C ATOM 110 CE LYS A 6 47.870 46.852 30.276 1.00 0.00 C ATOM 111 NZ LYS A 6 47.902 47.420 28.914 1.00 0.00 N ATOM 0 H LYS A 6 44.710 46.500 36.043 1.00 0.00 H new ATOM 0 HA LYS A 6 46.809 46.488 35.233 1.00 0.00 H new ATOM 0 HB2 LYS A 6 44.986 46.897 33.359 1.00 0.00 H new ATOM 0 HB3 LYS A 6 45.631 48.525 33.295 1.00 0.00 H new ATOM 0 HG2 LYS A 6 47.944 47.290 32.969 1.00 0.00 H new ATOM 0 HG3 LYS A 6 46.938 45.934 32.498 1.00 0.00 H new ATOM 0 HD2 LYS A 6 45.847 47.467 30.761 1.00 0.00 H new ATOM 0 HD3 LYS A 6 47.064 48.666 31.151 1.00 0.00 H new ATOM 0 HE2 LYS A 6 48.861 46.916 30.725 1.00 0.00 H new ATOM 0 HE3 LYS A 6 47.609 45.795 30.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 48.595 46.901 28.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 46.960 47.337 28.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 48.173 48.423 28.962 1.00 0.00 H new ATOM 125 N GLY A 7 47.507 48.440 36.804 1.00 0.00 N ATOM 126 CA GLY A 7 48.485 49.192 37.573 1.00 0.00 C ATOM 127 C GLY A 7 47.904 50.350 38.369 1.00 0.00 C ATOM 128 O GLY A 7 48.631 50.829 39.229 1.00 0.00 O ATOM 0 H GLY A 7 46.909 47.894 37.424 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.989 48.512 38.260 1.00 0.00 H new ATOM 0 HA3 GLY A 7 49.244 49.579 36.893 1.00 0.00 H new ATOM 132 N ARG A 8 46.626 50.725 38.236 1.00 0.00 N ATOM 133 CA ARG A 8 45.975 51.916 38.757 1.00 0.00 C ATOM 134 C ARG A 8 44.490 51.809 39.080 1.00 0.00 C ATOM 135 O ARG A 8 43.710 51.222 38.348 1.00 0.00 O ATOM 136 CB ARG A 8 46.144 53.145 37.873 1.00 0.00 C ATOM 137 CG ARG A 8 45.616 53.164 36.442 1.00 0.00 C ATOM 138 CD ARG A 8 45.762 54.561 35.854 1.00 0.00 C ATOM 139 NE ARG A 8 45.612 54.621 34.394 1.00 0.00 N ATOM 140 CZ ARG A 8 44.782 55.369 33.640 1.00 0.00 C ATOM 141 NH1 ARG A 8 43.952 56.278 34.172 1.00 0.00 N ATOM 142 NH2 ARG A 8 44.839 55.136 32.323 1.00 0.00 N ATOM 0 H ARG A 8 45.969 50.145 37.713 1.00 0.00 H new ATOM 0 HA ARG A 8 46.514 52.023 39.698 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.678 53.980 38.396 1.00 0.00 H new ATOM 0 HB3 ARG A 8 47.212 53.357 37.822 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.164 52.445 35.833 1.00 0.00 H new ATOM 0 HG3 ARG A 8 44.569 52.861 36.427 1.00 0.00 H new ATOM 0 HD2 ARG A 8 45.019 55.214 36.311 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.742 54.955 36.123 1.00 0.00 H new ATOM 0 HE ARG A 8 46.231 54.002 33.871 1.00 0.00 H new ATOM 0 HH11 ARG A 8 43.934 56.423 35.181 1.00 0.00 H new ATOM 0 HH12 ARG A 8 43.339 56.825 33.567 1.00 0.00 H new ATOM 0 HH21 ARG A 8 45.480 54.432 31.957 1.00 0.00 H new ATOM 0 HH22 ARG A 8 44.241 55.662 31.686 1.00 0.00 H new ATOM 156 N ARG A 9 44.054 52.626 40.057 1.00 0.00 N ATOM 157 CA ARG A 9 42.634 52.816 40.307 1.00 0.00 C ATOM 158 C ARG A 9 42.149 53.857 39.309 1.00 0.00 C ATOM 159 O ARG A 9 42.725 54.897 39.006 1.00 0.00 O ATOM 160 CB ARG A 9 42.393 53.230 41.748 1.00 0.00 C ATOM 161 CG ARG A 9 42.809 52.092 42.684 1.00 0.00 C ATOM 162 CD ARG A 9 42.441 52.214 44.164 1.00 0.00 C ATOM 163 NE ARG A 9 42.370 50.901 44.796 1.00 0.00 N ATOM 164 CZ ARG A 9 41.861 50.643 46.014 1.00 0.00 C ATOM 165 NH1 ARG A 9 41.108 51.471 46.744 1.00 0.00 N ATOM 166 NH2 ARG A 9 41.964 49.412 46.539 1.00 0.00 N ATOM 0 H ARG A 9 44.668 53.156 40.675 1.00 0.00 H new ATOM 0 HA ARG A 9 42.075 51.890 40.171 1.00 0.00 H new ATOM 0 HB2 ARG A 9 42.962 54.131 41.978 1.00 0.00 H new ATOM 0 HB3 ARG A 9 41.340 53.471 41.897 1.00 0.00 H new ATOM 0 HG2 ARG A 9 42.370 51.169 42.305 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.891 51.981 42.616 1.00 0.00 H new ATOM 0 HD2 ARG A 9 43.181 52.829 44.677 1.00 0.00 H new ATOM 0 HD3 ARG A 9 41.481 52.721 44.263 1.00 0.00 H new ATOM 0 HE ARG A 9 42.738 50.110 44.268 1.00 0.00 H new ATOM 0 HH11 ARG A 9 40.871 52.396 46.385 1.00 0.00 H new ATOM 0 HH12 ARG A 9 40.770 51.178 47.661 1.00 0.00 H new ATOM 0 HH21 ARG A 9 42.429 48.671 46.014 1.00 0.00 H new ATOM 0 HH22 ARG A 9 41.578 49.218 47.463 1.00 0.00 H new ATOM 180 N ILE A 10 40.973 53.517 38.765 1.00 0.00 N ATOM 181 CA ILE A 10 40.029 54.324 38.014 1.00 0.00 C ATOM 182 C ILE A 10 38.736 54.485 38.789 1.00 0.00 C ATOM 183 O ILE A 10 38.351 53.562 39.506 1.00 0.00 O ATOM 184 CB ILE A 10 39.930 53.950 36.540 1.00 0.00 C ATOM 185 CG1 ILE A 10 39.170 52.632 36.391 1.00 0.00 C ATOM 186 CG2 ILE A 10 41.287 53.890 35.839 1.00 0.00 C ATOM 187 CD1 ILE A 10 39.012 52.090 34.966 1.00 0.00 C ATOM 0 H ILE A 10 40.631 52.560 38.857 1.00 0.00 H new ATOM 0 HA ILE A 10 40.419 55.338 37.924 1.00 0.00 H new ATOM 0 HB ILE A 10 39.377 54.746 36.041 1.00 0.00 H new ATOM 0 HG12 ILE A 10 39.678 51.876 36.989 1.00 0.00 H new ATOM 0 HG13 ILE A 10 38.176 52.761 36.819 1.00 0.00 H new ATOM 0 HG21 ILE A 10 41.144 53.619 34.793 1.00 0.00 H new ATOM 0 HG22 ILE A 10 41.771 54.865 35.898 1.00 0.00 H new ATOM 0 HG23 ILE A 10 41.915 53.144 36.325 1.00 0.00 H new ATOM 0 HD11 ILE A 10 38.456 51.153 34.993 1.00 0.00 H new ATOM 0 HD12 ILE A 10 38.471 52.815 34.359 1.00 0.00 H new ATOM 0 HD13 ILE A 10 39.996 51.916 34.532 1.00 0.00 H new ATOM 199 N ARG A 11 38.010 55.580 38.517 1.00 0.00 N ATOM 200 CA ARG A 11 36.668 55.764 39.038 1.00 0.00 C ATOM 201 C ARG A 11 35.699 55.817 37.865 1.00 0.00 C ATOM 202 O ARG A 11 35.903 56.496 36.862 1.00 0.00 O ATOM 203 CB ARG A 11 36.490 57.101 39.744 1.00 0.00 C ATOM 204 CG ARG A 11 35.115 57.384 40.328 1.00 0.00 C ATOM 205 CD ARG A 11 35.286 58.559 41.290 1.00 0.00 C ATOM 206 NE ARG A 11 33.983 58.975 41.787 1.00 0.00 N ATOM 207 CZ ARG A 11 33.758 59.334 43.061 1.00 0.00 C ATOM 208 NH1 ARG A 11 34.787 59.525 43.901 1.00 0.00 N ATOM 209 NH2 ARG A 11 32.556 59.584 43.603 1.00 0.00 N ATOM 0 H ARG A 11 38.342 56.349 37.935 1.00 0.00 H new ATOM 0 HA ARG A 11 36.489 54.943 39.733 1.00 0.00 H new ATOM 0 HB2 ARG A 11 37.221 57.161 40.550 1.00 0.00 H new ATOM 0 HB3 ARG A 11 36.730 57.895 39.036 1.00 0.00 H new ATOM 0 HG2 ARG A 11 34.402 57.628 39.541 1.00 0.00 H new ATOM 0 HG3 ARG A 11 34.727 56.509 40.849 1.00 0.00 H new ATOM 0 HD2 ARG A 11 35.929 58.271 42.122 1.00 0.00 H new ATOM 0 HD3 ARG A 11 35.775 59.390 40.782 1.00 0.00 H new ATOM 0 HE ARG A 11 33.200 58.995 41.134 1.00 0.00 H new ATOM 0 HH11 ARG A 11 35.744 59.397 43.572 1.00 0.00 H new ATOM 0 HH12 ARG A 11 34.612 59.798 44.868 1.00 0.00 H new ATOM 0 HH21 ARG A 11 31.714 59.506 43.033 1.00 0.00 H new ATOM 0 HH22 ARG A 11 32.485 59.852 44.585 1.00 0.00 H new ATOM 223 N ILE A 12 34.517 55.218 38.061 1.00 0.00 N ATOM 224 CA ILE A 12 33.433 55.097 37.109 1.00 0.00 C ATOM 225 C ILE A 12 32.155 55.346 37.892 1.00 0.00 C ATOM 226 O ILE A 12 31.859 54.542 38.777 1.00 0.00 O ATOM 227 CB ILE A 12 33.389 53.722 36.465 1.00 0.00 C ATOM 228 CG1 ILE A 12 34.665 53.133 35.862 1.00 0.00 C ATOM 229 CG2 ILE A 12 32.240 53.657 35.465 1.00 0.00 C ATOM 230 CD1 ILE A 12 34.560 51.666 35.482 1.00 0.00 C ATOM 0 H ILE A 12 34.289 54.779 38.953 1.00 0.00 H new ATOM 0 HA ILE A 12 33.565 55.811 36.296 1.00 0.00 H new ATOM 0 HB ILE A 12 33.239 53.067 37.324 1.00 0.00 H new ATOM 0 HG12 ILE A 12 34.932 53.707 34.975 1.00 0.00 H new ATOM 0 HG13 ILE A 12 35.479 53.253 36.577 1.00 0.00 H new ATOM 0 HG21 ILE A 12 32.213 52.669 35.006 1.00 0.00 H new ATOM 0 HG22 ILE A 12 31.298 53.844 35.981 1.00 0.00 H new ATOM 0 HG23 ILE A 12 32.387 54.412 34.693 1.00 0.00 H new ATOM 0 HD11 ILE A 12 35.508 51.330 35.063 1.00 0.00 H new ATOM 0 HD12 ILE A 12 34.326 51.076 36.368 1.00 0.00 H new ATOM 0 HD13 ILE A 12 33.770 51.537 34.742 1.00 0.00 H new