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+ 133:sc= -0.0235 (180deg=-0.281) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.897 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.325 54.458 41.743 1.00 0.00 N ATOM 2 CA ARG A 1 32.305 53.604 42.387 1.00 0.00 C ATOM 3 C ARG A 1 33.673 53.583 41.715 1.00 0.00 C ATOM 4 O ARG A 1 33.879 54.312 40.747 1.00 0.00 O ATOM 5 CB ARG A 1 31.687 52.219 42.467 1.00 0.00 C ATOM 6 CG ARG A 1 31.396 51.483 41.162 1.00 0.00 C ATOM 7 CD ARG A 1 32.553 50.805 40.443 1.00 0.00 C ATOM 8 NE ARG A 1 31.947 49.947 39.434 1.00 0.00 N ATOM 9 CZ ARG A 1 31.820 48.613 39.534 1.00 0.00 C ATOM 10 NH1 ARG A 1 32.072 47.906 40.643 1.00 0.00 N ATOM 11 NH2 ARG A 1 31.317 47.898 38.518 1.00 0.00 N ATOM 0 H1 ARG A 1 30.428 53.941 41.641 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.171 55.308 42.322 1.00 0.00 H new ATOM 0 H3 ARG A 1 31.672 54.738 40.804 1.00 0.00 H new ATOM 0 HA ARG A 1 32.525 54.005 43.376 1.00 0.00 H new ATOM 0 HB2 ARG A 1 32.351 51.592 43.062 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.750 52.304 43.018 1.00 0.00 H new ATOM 0 HG2 ARG A 1 30.643 50.723 41.370 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.947 52.196 40.471 1.00 0.00 H new ATOM 0 HD2 ARG A 1 33.213 51.541 39.985 1.00 0.00 H new ATOM 0 HD3 ARG A 1 33.158 50.223 41.138 1.00 0.00 H new ATOM 0 HE ARG A 1 31.592 50.392 38.588 1.00 0.00 H new ATOM 0 HH11 ARG A 1 32.384 48.380 41.490 1.00 0.00 H new ATOM 0 HH12 ARG A 1 31.952 46.893 40.640 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.027 48.366 37.659 1.00 0.00 H new ATOM 0 HH22 ARG A 1 31.225 46.886 38.603 1.00 0.00 H new ATOM 25 N VAL A 2 34.681 52.880 42.235 1.00 0.00 N ATOM 26 CA VAL A 2 36.020 52.765 41.715 1.00 0.00 C ATOM 27 C VAL A 2 36.274 51.324 41.287 1.00 0.00 C ATOM 28 O VAL A 2 35.719 50.407 41.879 1.00 0.00 O ATOM 29 CB VAL A 2 37.058 53.194 42.756 1.00 0.00 C ATOM 30 CG1 VAL A 2 38.514 53.160 42.305 1.00 0.00 C ATOM 31 CG2 VAL A 2 36.813 54.564 43.388 1.00 0.00 C ATOM 0 H VAL A 2 34.561 52.342 43.093 1.00 0.00 H new ATOM 0 HA VAL A 2 36.116 53.428 40.855 1.00 0.00 H new ATOM 0 HB VAL A 2 36.904 52.410 43.498 1.00 0.00 H new ATOM 0 HG11 VAL A 2 39.156 53.484 43.124 1.00 0.00 H new ATOM 0 HG12 VAL A 2 38.781 52.144 42.014 1.00 0.00 H new ATOM 0 HG13 VAL A 2 38.647 53.828 41.454 1.00 0.00 H new ATOM 0 HG21 VAL A 2 37.600 54.777 44.111 1.00 0.00 H new ATOM 0 HG22 VAL A 2 36.816 55.329 42.611 1.00 0.00 H new ATOM 0 HG23 VAL A 2 35.847 54.564 43.893 1.00 0.00 H new ATOM 41 N ARG A 3 37.077 51.124 40.242 1.00 0.00 N ATOM 42 CA ARG A 3 37.680 49.870 39.830 1.00 0.00 C ATOM 43 C ARG A 3 39.184 49.909 39.560 1.00 0.00 C ATOM 44 O ARG A 3 39.779 50.968 39.467 1.00 0.00 O ATOM 45 CB ARG A 3 36.926 49.213 38.673 1.00 0.00 C ATOM 46 CG ARG A 3 35.475 48.864 38.955 1.00 0.00 C ATOM 47 CD ARG A 3 34.906 48.215 37.702 1.00 0.00 C ATOM 48 NE ARG A 3 35.525 46.924 37.397 1.00 0.00 N ATOM 49 CZ ARG A 3 35.211 46.180 36.325 1.00 0.00 C ATOM 50 NH1 ARG A 3 34.330 46.521 35.384 1.00 0.00 N ATOM 51 NH2 ARG A 3 35.721 44.950 36.128 1.00 0.00 N ATOM 0 H ARG A 3 37.337 51.891 39.622 1.00 0.00 H new ATOM 0 HA ARG A 3 37.577 49.243 40.715 1.00 0.00 H new ATOM 0 HB2 ARG A 3 36.960 49.882 37.813 1.00 0.00 H new ATOM 0 HB3 ARG A 3 37.453 48.302 38.389 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.403 48.185 39.805 1.00 0.00 H new ATOM 0 HG3 ARG A 3 34.909 49.759 39.213 1.00 0.00 H new ATOM 0 HD2 ARG A 3 33.832 48.077 37.826 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.045 48.888 36.856 1.00 0.00 H new ATOM 0 HE ARG A 3 36.236 46.569 38.036 1.00 0.00 H new ATOM 0 HH11 ARG A 3 33.834 47.410 35.448 1.00 0.00 H new ATOM 0 HH12 ARG A 3 34.152 45.893 34.600 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.371 44.553 36.807 1.00 0.00 H new ATOM 0 HH22 ARG A 3 35.458 44.415 35.300 1.00 0.00 H new ATOM 65 N THR A 4 39.909 48.786 39.585 1.00 0.00 N ATOM 66 CA THR A 4 41.338 48.717 39.335 1.00 0.00 C ATOM 67 C THR A 4 41.809 48.113 38.018 1.00 0.00 C ATOM 68 O THR A 4 41.611 46.902 37.841 1.00 0.00 O ATOM 69 CB THR A 4 42.123 47.964 40.405 1.00 0.00 C ATOM 70 OG1 THR A 4 41.598 48.089 41.710 1.00 0.00 O ATOM 71 CG2 THR A 4 43.566 48.462 40.489 1.00 0.00 C ATOM 0 H THR A 4 39.497 47.875 39.787 1.00 0.00 H new ATOM 0 HA THR A 4 41.542 49.788 39.324 1.00 0.00 H new ATOM 0 HB THR A 4 42.057 46.924 40.087 1.00 0.00 H new ATOM 0 HG1 THR A 4 42.153 47.579 42.336 1.00 0.00 H new ATOM 0 HG21 THR A 4 44.099 47.906 41.260 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.059 48.313 39.528 1.00 0.00 H new ATOM 0 HG23 THR A 4 43.571 49.523 40.738 1.00 0.00 H new ATOM 79 N ARG A 5 42.230 48.941 37.062 1.00 0.00 N ATOM 80 CA ARG A 5 42.502 48.479 35.712 1.00 0.00 C ATOM 81 C ARG A 5 43.872 49.006 35.295 1.00 0.00 C ATOM 82 O ARG A 5 44.182 50.183 35.396 1.00 0.00 O ATOM 83 CB ARG A 5 41.457 49.052 34.767 1.00 0.00 C ATOM 84 CG ARG A 5 41.589 48.480 33.368 1.00 0.00 C ATOM 85 CD ARG A 5 40.569 49.106 32.428 1.00 0.00 C ATOM 86 NE ARG A 5 40.494 48.451 31.121 1.00 0.00 N ATOM 87 CZ ARG A 5 39.846 48.767 29.991 1.00 0.00 C ATOM 88 NH1 ARG A 5 39.155 49.910 29.896 1.00 0.00 N ATOM 89 NH2 ARG A 5 39.820 47.882 28.985 1.00 0.00 N ATOM 0 H ARG A 5 42.389 49.938 37.204 1.00 0.00 H new ATOM 0 HA ARG A 5 42.477 47.390 35.676 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.461 48.839 35.154 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.558 50.137 34.727 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.596 48.660 32.991 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.448 47.400 33.397 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.586 49.073 32.898 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.818 50.157 32.284 1.00 0.00 H new ATOM 0 HE ARG A 5 41.038 47.591 31.058 1.00 0.00 H new ATOM 0 HH11 ARG A 5 39.118 50.551 30.689 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.666 50.140 29.031 1.00 0.00 H new ATOM 0 HH21 ARG A 5 40.289 46.982 29.085 1.00 0.00 H new ATOM 0 HH22 ARG A 5 39.331 48.108 28.119 1.00 0.00 H new ATOM 103 N LYS A 6 44.746 48.126 34.783 1.00 0.00 N ATOM 104 CA LYS A 6 46.127 48.391 34.451 1.00 0.00 C ATOM 105 C LYS A 6 46.964 48.845 35.642 1.00 0.00 C ATOM 106 O LYS A 6 47.761 49.764 35.490 1.00 0.00 O ATOM 107 CB LYS A 6 46.415 49.236 33.211 1.00 0.00 C ATOM 108 CG LYS A 6 45.597 48.771 32.012 1.00 0.00 C ATOM 109 CD LYS A 6 45.772 49.411 30.631 1.00 0.00 C ATOM 110 CE LYS A 6 45.072 48.565 29.572 1.00 0.00 C ATOM 111 NZ LYS A 6 44.493 49.349 28.470 1.00 0.00 N ATOM 0 H LYS A 6 44.479 47.162 34.584 1.00 0.00 H new ATOM 0 HA LYS A 6 46.453 47.394 34.153 1.00 0.00 H new ATOM 0 HB2 LYS A 6 46.190 50.281 33.422 1.00 0.00 H new ATOM 0 HB3 LYS A 6 47.477 49.181 32.971 1.00 0.00 H new ATOM 0 HG2 LYS A 6 45.786 47.704 31.894 1.00 0.00 H new ATOM 0 HG3 LYS A 6 44.547 48.881 32.282 1.00 0.00 H new ATOM 0 HD2 LYS A 6 45.359 50.420 30.634 1.00 0.00 H new ATOM 0 HD3 LYS A 6 46.832 49.501 30.394 1.00 0.00 H new ATOM 0 HE2 LYS A 6 45.786 47.851 29.161 1.00 0.00 H new ATOM 0 HE3 LYS A 6 44.281 47.986 30.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 44.035 48.708 27.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 43.788 50.013 28.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 45.246 49.882 27.990 1.00 0.00 H new ATOM 125 N GLY A 7 46.647 48.233 36.792 1.00 0.00 N ATOM 126 CA GLY A 7 47.110 48.561 38.131 1.00 0.00 C ATOM 127 C GLY A 7 46.619 49.884 38.684 1.00 0.00 C ATOM 128 O GLY A 7 46.892 50.193 39.833 1.00 0.00 O ATOM 0 H GLY A 7 46.011 47.436 36.801 1.00 0.00 H new ATOM 0 HA2 GLY A 7 46.800 47.766 38.809 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.200 48.570 38.128 1.00 0.00 H new ATOM 132 N ARG A 8 46.003 50.747 37.862 1.00 0.00 N ATOM 133 CA ARG A 8 45.468 52.013 38.315 1.00 0.00 C ATOM 134 C ARG A 8 44.117 51.954 39.024 1.00 0.00 C ATOM 135 O ARG A 8 43.279 51.171 38.596 1.00 0.00 O ATOM 136 CB ARG A 8 45.362 52.957 37.113 1.00 0.00 C ATOM 137 CG ARG A 8 46.732 53.401 36.591 1.00 0.00 C ATOM 138 CD ARG A 8 46.606 54.293 35.361 1.00 0.00 C ATOM 139 NE ARG A 8 46.193 55.635 35.748 1.00 0.00 N ATOM 140 CZ ARG A 8 46.277 56.788 35.068 1.00 0.00 C ATOM 141 NH1 ARG A 8 46.674 56.827 33.789 1.00 0.00 N ATOM 142 NH2 ARG A 8 46.030 57.904 35.782 1.00 0.00 N ATOM 0 H ARG A 8 45.868 50.574 36.866 1.00 0.00 H new ATOM 0 HA ARG A 8 46.167 52.369 39.072 1.00 0.00 H new ATOM 0 HB2 ARG A 8 44.816 52.459 36.312 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.783 53.836 37.396 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.264 53.938 37.377 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.329 52.523 36.344 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.560 54.336 34.836 1.00 0.00 H new ATOM 0 HD3 ARG A 8 45.880 53.868 34.668 1.00 0.00 H new ATOM 0 HE ARG A 8 45.777 55.709 36.676 1.00 0.00 H new ATOM 0 HH11 ARG A 8 46.923 55.964 33.306 1.00 0.00 H new ATOM 0 HH12 ARG A 8 46.728 57.720 33.299 1.00 0.00 H new ATOM 0 HH21 ARG A 8 45.798 57.835 36.773 1.00 0.00 H new ATOM 0 HH22 ARG A 8 46.075 58.818 35.332 1.00 0.00 H new ATOM 156 N ARG A 9 43.885 52.712 40.096 1.00 0.00 N ATOM 157 CA ARG A 9 42.538 52.925 40.590 1.00 0.00 C ATOM 158 C ARG A 9 41.843 53.990 39.756 1.00 0.00 C ATOM 159 O ARG A 9 42.430 55.063 39.578 1.00 0.00 O ATOM 160 CB ARG A 9 42.593 53.234 42.083 1.00 0.00 C ATOM 161 CG ARG A 9 43.102 52.095 42.968 1.00 0.00 C ATOM 162 CD ARG A 9 42.132 50.942 43.182 1.00 0.00 C ATOM 163 NE ARG A 9 40.882 51.317 43.852 1.00 0.00 N ATOM 164 CZ ARG A 9 39.874 50.457 44.014 1.00 0.00 C ATOM 165 NH1 ARG A 9 39.700 49.339 43.302 1.00 0.00 N ATOM 166 NH2 ARG A 9 39.017 50.756 45.007 1.00 0.00 N ATOM 0 H ARG A 9 44.613 53.184 40.632 1.00 0.00 H new ATOM 0 HA ARG A 9 41.933 52.024 40.483 1.00 0.00 H new ATOM 0 HB2 ARG A 9 43.233 54.103 42.234 1.00 0.00 H new ATOM 0 HB3 ARG A 9 41.593 53.512 42.417 1.00 0.00 H new ATOM 0 HG2 ARG A 9 44.017 51.699 42.528 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.368 52.507 43.941 1.00 0.00 H new ATOM 0 HD2 ARG A 9 41.893 50.500 42.215 1.00 0.00 H new ATOM 0 HD3 ARG A 9 42.628 50.171 43.771 1.00 0.00 H new ATOM 0 HE ARG A 9 40.780 52.268 44.206 1.00 0.00 H new ATOM 0 HH11 ARG A 9 40.367 49.091 42.571 1.00 0.00 H new ATOM 0 HH12 ARG A 9 38.900 48.734 43.490 1.00 0.00 H new ATOM 0 HH21 ARG A 9 39.164 51.592 45.573 1.00 0.00 H new ATOM 0 HH22 ARG A 9 38.220 50.147 45.194 1.00 0.00 H new ATOM 180 N ILE A 10 40.622 53.878 39.235 1.00 0.00 N ATOM 181 CA ILE A 10 39.813 54.783 38.452 1.00 0.00 C ATOM 182 C ILE A 10 38.314 54.646 38.680 1.00 0.00 C ATOM 183 O ILE A 10 37.831 53.585 39.075 1.00 0.00 O ATOM 184 CB ILE A 10 39.928 54.508 36.952 1.00 0.00 C ATOM 185 CG1 ILE A 10 39.671 53.072 36.489 1.00 0.00 C ATOM 186 CG2 ILE A 10 41.317 54.992 36.554 1.00 0.00 C ATOM 187 CD1 ILE A 10 39.921 52.691 35.035 1.00 0.00 C ATOM 0 H ILE A 10 40.109 53.009 39.383 1.00 0.00 H new ATOM 0 HA ILE A 10 40.192 55.756 38.766 1.00 0.00 H new ATOM 0 HB ILE A 10 39.121 55.040 36.448 1.00 0.00 H new ATOM 0 HG12 ILE A 10 40.284 52.416 37.107 1.00 0.00 H new ATOM 0 HG13 ILE A 10 38.630 52.839 36.712 1.00 0.00 H new ATOM 0 HG21 ILE A 10 41.469 54.825 35.488 1.00 0.00 H new ATOM 0 HG22 ILE A 10 41.408 56.056 36.771 1.00 0.00 H new ATOM 0 HG23 ILE A 10 42.070 54.441 37.118 1.00 0.00 H new ATOM 0 HD11 ILE A 10 39.686 51.637 34.890 1.00 0.00 H new ATOM 0 HD12 ILE A 10 39.288 53.297 34.386 1.00 0.00 H new ATOM 0 HD13 ILE A 10 40.968 52.867 34.788 1.00 0.00 H new ATOM 199 N ARG A 11 37.558 55.716 38.416 1.00 0.00 N ATOM 200 CA ARG A 11 36.180 55.993 38.746 1.00 0.00 C ATOM 201 C ARG A 11 35.437 55.465 37.523 1.00 0.00 C ATOM 202 O ARG A 11 35.647 55.906 36.395 1.00 0.00 O ATOM 203 CB ARG A 11 36.015 57.490 38.988 1.00 0.00 C ATOM 204 CG ARG A 11 34.607 57.754 39.521 1.00 0.00 C ATOM 205 CD ARG A 11 34.289 59.222 39.797 1.00 0.00 C ATOM 206 NE ARG A 11 32.932 59.466 40.265 1.00 0.00 N ATOM 207 CZ ARG A 11 32.469 59.119 41.472 1.00 0.00 C ATOM 208 NH1 ARG A 11 33.251 58.572 42.405 1.00 0.00 N ATOM 209 NH2 ARG A 11 31.216 59.424 41.828 1.00 0.00 N ATOM 0 H ARG A 11 37.961 56.499 37.901 1.00 0.00 H new ATOM 0 HA ARG A 11 35.804 55.529 39.658 1.00 0.00 H new ATOM 0 HB2 ARG A 11 36.760 57.841 39.702 1.00 0.00 H new ATOM 0 HB3 ARG A 11 36.177 58.042 38.062 1.00 0.00 H new ATOM 0 HG2 ARG A 11 33.884 57.370 38.802 1.00 0.00 H new ATOM 0 HG3 ARG A 11 34.471 57.188 40.443 1.00 0.00 H new ATOM 0 HD2 ARG A 11 34.990 59.599 40.541 1.00 0.00 H new ATOM 0 HD3 ARG A 11 34.454 59.795 38.884 1.00 0.00 H new ATOM 0 HE ARG A 11 32.288 59.935 39.628 1.00 0.00 H new ATOM 0 HH11 ARG A 11 34.238 58.405 42.209 1.00 0.00 H new ATOM 0 HH12 ARG A 11 32.862 58.321 43.314 1.00 0.00 H new ATOM 0 HH21 ARG A 11 30.608 59.923 41.178 1.00 0.00 H new ATOM 0 HH22 ARG A 11 30.868 59.157 42.749 1.00 0.00 H new ATOM 223 N ILE A 12 34.513 54.551 37.815 1.00 0.00 N ATOM 224 CA ILE A 12 33.503 54.032 36.905 1.00 0.00 C ATOM 225 C ILE A 12 32.206 54.422 37.607 1.00 0.00 C ATOM 226 O ILE A 12 31.745 53.726 38.503 1.00 0.00 O ATOM 227 CB ILE A 12 33.626 52.511 36.850 1.00 0.00 C ATOM 228 CG1 ILE A 12 35.008 51.980 36.478 1.00 0.00 C ATOM 229 CG2 ILE A 12 32.524 51.844 36.050 1.00 0.00 C ATOM 230 CD1 ILE A 12 35.287 52.198 34.989 1.00 0.00 C ATOM 0 H ILE A 12 34.449 54.133 38.743 1.00 0.00 H new ATOM 0 HA ILE A 12 33.577 54.405 35.884 1.00 0.00 H new ATOM 0 HB ILE A 12 33.487 52.216 37.890 1.00 0.00 H new ATOM 0 HG12 ILE A 12 35.769 52.484 37.074 1.00 0.00 H new ATOM 0 HG13 ILE A 12 35.071 50.918 36.713 1.00 0.00 H new ATOM 0 HG21 ILE A 12 32.674 50.764 36.053 1.00 0.00 H new ATOM 0 HG22 ILE A 12 31.558 52.077 36.497 1.00 0.00 H new ATOM 0 HG23 ILE A 12 32.547 52.210 35.024 1.00 0.00 H new ATOM 0 HD11 ILE A 12 36.277 51.813 34.744 1.00 0.00 H new ATOM 0 HD12 ILE A 12 34.537 51.673 34.398 1.00 0.00 H new ATOM 0 HD13 ILE A 12 35.246 53.264 34.763 1.00 0.00 H new