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+ -156:sc= 0.46 (180deg=-0.653) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 45.895 59.131 44.620 1.00 0.00 N ATOM 2 CA ARG A 1 45.911 57.697 44.470 1.00 0.00 C ATOM 3 C ARG A 1 46.928 57.145 43.497 1.00 0.00 C ATOM 4 O ARG A 1 47.277 57.722 42.463 1.00 0.00 O ATOM 5 CB ARG A 1 44.501 57.245 44.095 1.00 0.00 C ATOM 6 CG ARG A 1 43.472 57.742 45.118 1.00 0.00 C ATOM 7 CD ARG A 1 42.055 57.222 44.892 1.00 0.00 C ATOM 8 NE ARG A 1 41.159 57.681 45.956 1.00 0.00 N ATOM 9 CZ ARG A 1 40.379 58.756 45.811 1.00 0.00 C ATOM 10 NH1 ARG A 1 40.400 59.660 44.821 1.00 0.00 N ATOM 11 NH2 ARG A 1 39.531 59.060 46.802 1.00 0.00 N ATOM 0 H1 ARG A 1 45.493 59.379 45.547 1.00 0.00 H new ATOM 0 H2 ARG A 1 46.866 59.498 44.555 1.00 0.00 H new ATOM 0 H3 ARG A 1 45.314 59.552 43.867 1.00 0.00 H new ATOM 0 HA ARG A 1 46.231 57.290 45.429 1.00 0.00 H new ATOM 0 HB2 ARG A 1 44.246 57.623 43.105 1.00 0.00 H new ATOM 0 HB3 ARG A 1 44.467 56.157 44.040 1.00 0.00 H new ATOM 0 HG2 ARG A 1 43.799 57.448 46.116 1.00 0.00 H new ATOM 0 HG3 ARG A 1 43.454 58.832 45.096 1.00 0.00 H new ATOM 0 HD2 ARG A 1 41.686 57.566 43.926 1.00 0.00 H new ATOM 0 HD3 ARG A 1 42.063 56.132 44.861 1.00 0.00 H new ATOM 0 HE ARG A 1 41.130 57.164 46.835 1.00 0.00 H new ATOM 0 HH11 ARG A 1 41.072 59.566 44.059 1.00 0.00 H new ATOM 0 HH12 ARG A 1 39.744 60.441 44.830 1.00 0.00 H new ATOM 0 HH21 ARG A 1 39.494 58.477 47.638 1.00 0.00 H new ATOM 0 HH22 ARG A 1 38.923 59.875 46.721 1.00 0.00 H new ATOM 25 N VAL A 2 47.421 55.929 43.747 1.00 0.00 N ATOM 26 CA VAL A 2 48.446 55.260 42.971 1.00 0.00 C ATOM 27 C VAL A 2 48.107 53.773 42.927 1.00 0.00 C ATOM 28 O VAL A 2 47.902 53.234 44.005 1.00 0.00 O ATOM 29 CB VAL A 2 49.843 55.489 43.544 1.00 0.00 C ATOM 30 CG1 VAL A 2 50.904 54.737 42.748 1.00 0.00 C ATOM 31 CG2 VAL A 2 50.289 56.951 43.420 1.00 0.00 C ATOM 0 H VAL A 2 47.096 55.366 44.533 1.00 0.00 H new ATOM 0 HA VAL A 2 48.463 55.675 41.963 1.00 0.00 H new ATOM 0 HB VAL A 2 49.767 55.160 44.580 1.00 0.00 H new ATOM 0 HG11 VAL A 2 51.886 54.923 43.184 1.00 0.00 H new ATOM 0 HG12 VAL A 2 50.691 53.668 42.776 1.00 0.00 H new ATOM 0 HG13 VAL A 2 50.895 55.081 41.714 1.00 0.00 H new ATOM 0 HG21 VAL A 2 51.288 57.064 43.841 1.00 0.00 H new ATOM 0 HG22 VAL A 2 50.304 57.239 42.369 1.00 0.00 H new ATOM 0 HG23 VAL A 2 49.593 57.591 43.962 1.00 0.00 H new ATOM 41 N ARG A 3 47.903 53.145 41.773 1.00 0.00 N ATOM 42 CA ARG A 3 47.390 51.786 41.791 1.00 0.00 C ATOM 43 C ARG A 3 47.670 50.985 40.530 1.00 0.00 C ATOM 44 O ARG A 3 47.968 51.544 39.475 1.00 0.00 O ATOM 45 CB ARG A 3 45.884 51.986 41.888 1.00 0.00 C ATOM 46 CG ARG A 3 45.115 52.410 40.636 1.00 0.00 C ATOM 47 CD ARG A 3 43.674 52.688 41.059 1.00 0.00 C ATOM 48 NE ARG A 3 43.033 51.386 41.259 1.00 0.00 N ATOM 49 CZ ARG A 3 42.159 50.766 40.449 1.00 0.00 C ATOM 50 NH1 ARG A 3 41.532 51.305 39.399 1.00 0.00 N ATOM 51 NH2 ARG A 3 41.797 49.513 40.741 1.00 0.00 N ATOM 0 H ARG A 3 48.078 53.539 40.849 1.00 0.00 H new ATOM 0 HA ARG A 3 47.859 51.225 42.599 1.00 0.00 H new ATOM 0 HB2 ARG A 3 45.449 51.051 42.242 1.00 0.00 H new ATOM 0 HB3 ARG A 3 45.699 52.735 42.658 1.00 0.00 H new ATOM 0 HG2 ARG A 3 45.563 53.299 40.193 1.00 0.00 H new ATOM 0 HG3 ARG A 3 45.149 51.625 39.880 1.00 0.00 H new ATOM 0 HD2 ARG A 3 43.647 53.277 41.976 1.00 0.00 H new ATOM 0 HD3 ARG A 3 43.151 53.263 40.295 1.00 0.00 H new ATOM 0 HE ARG A 3 43.280 50.891 42.116 1.00 0.00 H new ATOM 0 HH11 ARG A 3 41.701 52.279 39.149 1.00 0.00 H new ATOM 0 HH12 ARG A 3 40.884 50.742 38.848 1.00 0.00 H new ATOM 0 HH21 ARG A 3 42.183 49.049 41.563 1.00 0.00 H new ATOM 0 HH22 ARG A 3 41.135 49.021 40.142 1.00 0.00 H new ATOM 65 N THR A 4 47.367 49.692 40.605 1.00 0.00 N ATOM 66 CA THR A 4 47.268 48.800 39.465 1.00 0.00 C ATOM 67 C THR A 4 45.869 48.863 38.866 1.00 0.00 C ATOM 68 O THR A 4 44.923 48.879 39.648 1.00 0.00 O ATOM 69 CB THR A 4 47.671 47.386 39.840 1.00 0.00 C ATOM 70 OG1 THR A 4 48.949 47.415 40.433 1.00 0.00 O ATOM 71 CG2 THR A 4 47.702 46.254 38.814 1.00 0.00 C ATOM 0 H THR A 4 47.178 49.226 41.492 1.00 0.00 H new ATOM 0 HA THR A 4 47.969 49.130 38.698 1.00 0.00 H new ATOM 0 HB THR A 4 46.827 47.116 40.475 1.00 0.00 H new ATOM 0 HG1 THR A 4 49.216 46.505 40.680 1.00 0.00 H new ATOM 0 HG21 THR A 4 48.018 45.331 39.300 1.00 0.00 H new ATOM 0 HG22 THR A 4 46.707 46.119 38.391 1.00 0.00 H new ATOM 0 HG23 THR A 4 48.404 46.504 38.018 1.00 0.00 H new ATOM 79 N ARG A 5 45.706 48.895 37.544 1.00 0.00 N ATOM 80 CA ARG A 5 44.422 49.086 36.901 1.00 0.00 C ATOM 81 C ARG A 5 44.475 48.550 35.482 1.00 0.00 C ATOM 82 O ARG A 5 45.230 49.062 34.660 1.00 0.00 O ATOM 83 CB ARG A 5 44.149 50.590 36.918 1.00 0.00 C ATOM 84 CG ARG A 5 42.824 51.058 36.329 1.00 0.00 C ATOM 85 CD ARG A 5 42.831 51.256 34.816 1.00 0.00 C ATOM 86 NE ARG A 5 41.590 51.786 34.251 1.00 0.00 N ATOM 87 CZ ARG A 5 41.240 52.008 32.968 1.00 0.00 C ATOM 88 NH1 ARG A 5 42.096 51.839 31.950 1.00 0.00 N ATOM 89 NH2 ARG A 5 40.010 52.432 32.666 1.00 0.00 N ATOM 0 H ARG A 5 46.478 48.787 36.887 1.00 0.00 H new ATOM 0 HA ARG A 5 43.625 48.550 37.416 1.00 0.00 H new ATOM 0 HB2 ARG A 5 44.200 50.932 37.952 1.00 0.00 H new ATOM 0 HB3 ARG A 5 44.955 51.087 36.377 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.053 50.331 36.583 1.00 0.00 H new ATOM 0 HG3 ARG A 5 42.544 51.999 36.803 1.00 0.00 H new ATOM 0 HD2 ARG A 5 43.646 51.932 34.558 1.00 0.00 H new ATOM 0 HD3 ARG A 5 43.048 50.299 34.341 1.00 0.00 H new ATOM 0 HE ARG A 5 40.875 52.026 34.938 1.00 0.00 H new ATOM 0 HH11 ARG A 5 43.051 51.532 32.133 1.00 0.00 H new ATOM 0 HH12 ARG A 5 41.792 52.018 30.993 1.00 0.00 H new ATOM 0 HH21 ARG A 5 39.328 52.590 33.408 1.00 0.00 H new ATOM 0 HH22 ARG A 5 39.752 52.598 31.693 1.00 0.00 H new ATOM 103 N LYS A 6 43.732 47.467 35.242 1.00 0.00 N ATOM 104 CA LYS A 6 43.709 46.753 33.980 1.00 0.00 C ATOM 105 C LYS A 6 45.090 46.503 33.387 1.00 0.00 C ATOM 106 O LYS A 6 45.592 47.157 32.489 1.00 0.00 O ATOM 107 CB LYS A 6 42.839 47.404 32.896 1.00 0.00 C ATOM 108 CG LYS A 6 41.363 47.581 33.203 1.00 0.00 C ATOM 109 CD LYS A 6 40.624 48.024 31.949 1.00 0.00 C ATOM 110 CE LYS A 6 39.127 47.749 32.118 1.00 0.00 C ATOM 111 NZ LYS A 6 38.367 48.211 30.957 1.00 0.00 N ATOM 0 H LYS A 6 43.116 47.058 35.944 1.00 0.00 H new ATOM 0 HA LYS A 6 43.260 45.802 34.265 1.00 0.00 H new ATOM 0 HB2 LYS A 6 43.257 48.385 32.672 1.00 0.00 H new ATOM 0 HB3 LYS A 6 42.926 46.806 31.989 1.00 0.00 H new ATOM 0 HG2 LYS A 6 40.944 46.644 33.571 1.00 0.00 H new ATOM 0 HG3 LYS A 6 41.233 48.321 33.993 1.00 0.00 H new ATOM 0 HD2 LYS A 6 40.792 49.086 31.770 1.00 0.00 H new ATOM 0 HD3 LYS A 6 41.007 47.490 31.080 1.00 0.00 H new ATOM 0 HE2 LYS A 6 38.965 46.680 32.259 1.00 0.00 H new ATOM 0 HE3 LYS A 6 38.763 48.248 33.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 37.357 48.011 31.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 38.503 49.235 30.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 38.700 47.716 30.105 1.00 0.00 H new ATOM 125 N GLY A 7 45.824 45.573 34.016 1.00 0.00 N ATOM 126 CA GLY A 7 47.142 45.176 33.565 1.00 0.00 C ATOM 127 C GLY A 7 48.298 46.132 33.823 1.00 0.00 C ATOM 128 O GLY A 7 49.377 45.641 34.121 1.00 0.00 O ATOM 0 H GLY A 7 45.509 45.081 34.852 1.00 0.00 H new ATOM 0 HA2 GLY A 7 47.384 44.223 34.035 1.00 0.00 H new ATOM 0 HA3 GLY A 7 47.089 44.997 32.491 1.00 0.00 H new ATOM 132 N ARG A 8 48.147 47.436 34.078 1.00 0.00 N ATOM 133 CA ARG A 8 49.244 48.346 34.318 1.00 0.00 C ATOM 134 C ARG A 8 49.117 49.299 35.492 1.00 0.00 C ATOM 135 O ARG A 8 48.029 49.329 36.064 1.00 0.00 O ATOM 136 CB ARG A 8 49.512 49.138 33.039 1.00 0.00 C ATOM 137 CG ARG A 8 48.346 50.057 32.697 1.00 0.00 C ATOM 138 CD ARG A 8 48.778 50.921 31.512 1.00 0.00 C ATOM 139 NE ARG A 8 47.757 51.849 31.040 1.00 0.00 N ATOM 140 CZ ARG A 8 47.795 52.729 30.035 1.00 0.00 C ATOM 141 NH1 ARG A 8 48.805 52.707 29.153 1.00 0.00 N ATOM 142 NH2 ARG A 8 46.825 53.643 29.904 1.00 0.00 N ATOM 0 H ARG A 8 47.233 47.887 34.122 1.00 0.00 H new ATOM 0 HA ARG A 8 50.076 47.702 34.604 1.00 0.00 H new ATOM 0 HB2 ARG A 8 50.420 49.729 33.159 1.00 0.00 H new ATOM 0 HB3 ARG A 8 49.688 48.449 32.213 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.460 49.475 32.445 1.00 0.00 H new ATOM 0 HG3 ARG A 8 48.085 50.681 33.552 1.00 0.00 H new ATOM 0 HD2 ARG A 8 49.664 51.488 31.796 1.00 0.00 H new ATOM 0 HD3 ARG A 8 49.067 50.268 30.688 1.00 0.00 H new ATOM 0 HE ARG A 8 46.878 51.822 31.557 1.00 0.00 H new ATOM 0 HH11 ARG A 8 49.549 52.016 29.247 1.00 0.00 H new ATOM 0 HH12 ARG A 8 48.829 53.381 28.388 1.00 0.00 H new ATOM 0 HH21 ARG A 8 46.055 53.669 30.572 1.00 0.00 H new ATOM 0 HH22 ARG A 8 46.856 54.314 29.136 1.00 0.00 H new ATOM 156 N ARG A 9 50.147 50.059 35.887 1.00 0.00 N ATOM 157 CA ARG A 9 50.238 50.994 36.980 1.00 0.00 C ATOM 158 C ARG A 9 49.764 52.346 36.474 1.00 0.00 C ATOM 159 O ARG A 9 50.199 52.800 35.417 1.00 0.00 O ATOM 160 CB ARG A 9 51.593 51.031 37.670 1.00 0.00 C ATOM 161 CG ARG A 9 51.752 52.331 38.445 1.00 0.00 C ATOM 162 CD ARG A 9 53.148 52.442 39.048 1.00 0.00 C ATOM 163 NE ARG A 9 53.590 51.308 39.867 1.00 0.00 N ATOM 164 CZ ARG A 9 54.605 50.453 39.664 1.00 0.00 C ATOM 165 NH1 ARG A 9 55.459 50.505 38.635 1.00 0.00 N ATOM 166 NH2 ARG A 9 54.744 49.450 40.530 1.00 0.00 N ATOM 0 H ARG A 9 51.031 50.016 35.379 1.00 0.00 H new ATOM 0 HA ARG A 9 49.586 50.658 37.786 1.00 0.00 H new ATOM 0 HB2 ARG A 9 51.688 50.182 38.347 1.00 0.00 H new ATOM 0 HB3 ARG A 9 52.389 50.940 36.930 1.00 0.00 H new ATOM 0 HG2 ARG A 9 51.570 53.178 37.783 1.00 0.00 H new ATOM 0 HG3 ARG A 9 51.005 52.380 39.237 1.00 0.00 H new ATOM 0 HD2 ARG A 9 53.862 52.578 38.236 1.00 0.00 H new ATOM 0 HD3 ARG A 9 53.186 53.343 39.660 1.00 0.00 H new ATOM 0 HE ARG A 9 53.047 51.145 40.715 1.00 0.00 H new ATOM 0 HH11 ARG A 9 55.364 51.236 37.930 1.00 0.00 H new ATOM 0 HH12 ARG A 9 56.205 49.814 38.556 1.00 0.00 H new ATOM 0 HH21 ARG A 9 54.093 49.355 41.309 1.00 0.00 H new ATOM 0 HH22 ARG A 9 55.502 48.777 40.414 1.00 0.00 H new ATOM 180 N ILE A 10 48.919 53.078 37.201 1.00 0.00 N ATOM 181 CA ILE A 10 48.357 54.382 36.916 1.00 0.00 C ATOM 182 C ILE A 10 48.553 55.283 38.127 1.00 0.00 C ATOM 183 O ILE A 10 48.633 54.833 39.265 1.00 0.00 O ATOM 184 CB ILE A 10 46.892 54.342 36.454 1.00 0.00 C ATOM 185 CG1 ILE A 10 45.948 53.815 37.523 1.00 0.00 C ATOM 186 CG2 ILE A 10 46.777 53.527 35.163 1.00 0.00 C ATOM 187 CD1 ILE A 10 44.487 54.112 37.214 1.00 0.00 C ATOM 0 H ILE A 10 48.581 52.727 38.097 1.00 0.00 H new ATOM 0 HA ILE A 10 48.895 54.795 36.063 1.00 0.00 H new ATOM 0 HB ILE A 10 46.582 55.369 36.261 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.083 52.738 37.622 1.00 0.00 H new ATOM 0 HG13 ILE A 10 46.210 54.259 38.484 1.00 0.00 H new ATOM 0 HG21 ILE A 10 45.736 53.502 34.840 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.387 53.988 34.386 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.126 52.510 35.342 1.00 0.00 H new ATOM 0 HD11 ILE A 10 43.858 53.713 38.010 1.00 0.00 H new ATOM 0 HD12 ILE A 10 44.342 55.190 37.143 1.00 0.00 H new ATOM 0 HD13 ILE A 10 44.213 53.646 36.268 1.00 0.00 H new ATOM 199 N ARG A 11 48.637 56.590 37.889 1.00 0.00 N ATOM 200 CA ARG A 11 48.751 57.622 38.909 1.00 0.00 C ATOM 201 C ARG A 11 47.615 58.623 38.768 1.00 0.00 C ATOM 202 O ARG A 11 47.391 59.068 37.646 1.00 0.00 O ATOM 203 CB ARG A 11 50.140 58.216 38.745 1.00 0.00 C ATOM 204 CG ARG A 11 51.322 57.452 39.341 1.00 0.00 C ATOM 205 CD ARG A 11 52.673 58.053 38.965 1.00 0.00 C ATOM 206 NE ARG A 11 53.708 57.235 39.587 1.00 0.00 N ATOM 207 CZ ARG A 11 54.541 56.363 39.001 1.00 0.00 C ATOM 208 NH1 ARG A 11 54.549 55.983 37.713 1.00 0.00 N ATOM 209 NH2 ARG A 11 55.629 55.937 39.649 1.00 0.00 N ATOM 0 H ARG A 11 48.627 56.971 36.943 1.00 0.00 H new ATOM 0 HA ARG A 11 48.651 57.239 39.925 1.00 0.00 H new ATOM 0 HB2 ARG A 11 50.326 58.340 37.678 1.00 0.00 H new ATOM 0 HB3 ARG A 11 50.131 59.213 39.185 1.00 0.00 H new ATOM 0 HG2 ARG A 11 51.227 57.437 40.427 1.00 0.00 H new ATOM 0 HG3 ARG A 11 51.285 56.416 39.003 1.00 0.00 H new ATOM 0 HD2 ARG A 11 52.797 58.069 37.882 1.00 0.00 H new ATOM 0 HD3 ARG A 11 52.742 59.085 39.309 1.00 0.00 H new ATOM 0 HE ARG A 11 53.811 57.340 40.596 1.00 0.00 H new ATOM 0 HH11 ARG A 11 53.866 56.371 37.063 1.00 0.00 H new ATOM 0 HH12 ARG A 11 55.239 55.307 37.385 1.00 0.00 H new ATOM 0 HH21 ARG A 11 55.827 56.275 40.591 1.00 0.00 H new ATOM 0 HH22 ARG A 11 56.262 55.274 39.202 1.00 0.00 H new ATOM 223 N ILE A 12 46.703 58.702 39.740 1.00 0.00 N ATOM 224 CA ILE A 12 45.418 59.375 39.779 1.00 0.00 C ATOM 225 C ILE A 12 45.192 60.185 41.041 1.00 0.00 C ATOM 226 O ILE A 12 44.571 59.761 42.019 1.00 0.00 O ATOM 227 CB ILE A 12 44.353 58.298 39.540 1.00 0.00 C ATOM 228 CG1 ILE A 12 44.631 57.008 40.307 1.00 0.00 C ATOM 229 CG2 ILE A 12 44.001 58.033 38.083 1.00 0.00 C ATOM 230 CD1 ILE A 12 43.375 56.219 40.656 1.00 0.00 C ATOM 0 H ILE A 12 46.879 58.232 40.628 1.00 0.00 H new ATOM 0 HA ILE A 12 45.368 60.134 38.999 1.00 0.00 H new ATOM 0 HB ILE A 12 43.449 58.742 39.958 1.00 0.00 H new ATOM 0 HG12 ILE A 12 45.292 56.377 39.712 1.00 0.00 H new ATOM 0 HG13 ILE A 12 45.164 57.250 41.226 1.00 0.00 H new ATOM 0 HG21 ILE A 12 43.239 57.255 38.028 1.00 0.00 H new ATOM 0 HG22 ILE A 12 43.619 58.947 37.629 1.00 0.00 H new ATOM 0 HG23 ILE A 12 44.892 57.707 37.547 1.00 0.00 H new ATOM 0 HD11 ILE A 12 43.652 55.316 41.200 1.00 0.00 H new ATOM 0 HD12 ILE A 12 42.722 56.831 41.278 1.00 0.00 H new ATOM 0 HD13 ILE A 12 42.851 55.945 39.740 1.00 0.00 H new