USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 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+ -154:sc= 0.906 (180deg=0.427) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.049) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 115.782 53.128 -30.394 1.00 0.00 N ATOM 2 CA ARG A 1 115.950 52.895 -28.932 1.00 0.00 C ATOM 3 C ARG A 1 117.241 53.565 -28.458 1.00 0.00 C ATOM 4 O ARG A 1 118.331 53.153 -28.806 1.00 0.00 O ATOM 5 CB ARG A 1 116.029 51.392 -28.652 1.00 0.00 C ATOM 6 CG ARG A 1 114.619 50.851 -28.401 1.00 0.00 C ATOM 7 CD ARG A 1 114.700 49.367 -28.034 1.00 0.00 C ATOM 8 NE ARG A 1 115.253 49.223 -26.658 1.00 0.00 N ATOM 9 CZ ARG A 1 115.842 48.112 -26.307 1.00 0.00 C ATOM 10 NH1 ARG A 1 115.948 47.133 -27.162 1.00 0.00 N ATOM 11 NH2 ARG A 1 116.327 47.982 -25.103 1.00 0.00 N ATOM 0 H1 ARG A 1 114.772 53.086 -30.638 1.00 0.00 H new ATOM 0 H2 ARG A 1 116.160 54.065 -30.642 1.00 0.00 H new ATOM 0 H3 ARG A 1 116.297 52.396 -30.924 1.00 0.00 H new ATOM 0 HA ARG A 1 115.097 53.317 -28.400 1.00 0.00 H new ATOM 0 HB2 ARG A 1 116.484 50.876 -29.497 1.00 0.00 H new ATOM 0 HB3 ARG A 1 116.663 51.204 -27.785 1.00 0.00 H new ATOM 0 HG2 ARG A 1 114.141 51.410 -27.596 1.00 0.00 H new ATOM 0 HG3 ARG A 1 114.003 50.984 -29.291 1.00 0.00 H new ATOM 0 HD2 ARG A 1 113.710 48.914 -28.088 1.00 0.00 H new ATOM 0 HD3 ARG A 1 115.332 48.839 -28.748 1.00 0.00 H new ATOM 0 HE ARG A 1 115.172 49.991 -25.992 1.00 0.00 H new ATOM 0 HH11 ARG A 1 115.571 47.236 -28.104 1.00 0.00 H new ATOM 0 HH12 ARG A 1 116.408 46.265 -26.889 1.00 0.00 H new ATOM 0 HH21 ARG A 1 116.246 48.749 -24.435 1.00 0.00 H new ATOM 0 HH22 ARG A 1 116.787 47.114 -24.829 1.00 0.00 H new ATOM 25 N VAL A 2 117.129 54.591 -27.661 1.00 0.00 N ATOM 26 CA VAL A 2 118.350 55.295 -27.184 1.00 0.00 C ATOM 27 C VAL A 2 118.619 54.917 -25.725 1.00 0.00 C ATOM 28 O VAL A 2 117.802 55.138 -24.854 1.00 0.00 O ATOM 29 CB VAL A 2 118.150 56.807 -27.289 1.00 0.00 C ATOM 30 CG1 VAL A 2 116.670 57.148 -27.105 1.00 0.00 C ATOM 31 CG2 VAL A 2 118.971 57.503 -26.200 1.00 0.00 C ATOM 0 H VAL A 2 116.246 54.971 -27.320 1.00 0.00 H new ATOM 0 HA VAL A 2 119.199 55.001 -27.801 1.00 0.00 H new ATOM 0 HB VAL A 2 118.478 57.147 -28.271 1.00 0.00 H new ATOM 0 HG11 VAL A 2 116.533 58.227 -27.181 1.00 0.00 H new ATOM 0 HG12 VAL A 2 116.084 56.653 -27.879 1.00 0.00 H new ATOM 0 HG13 VAL A 2 116.337 56.808 -26.124 1.00 0.00 H new ATOM 0 HG21 VAL A 2 118.831 58.582 -26.272 1.00 0.00 H new ATOM 0 HG22 VAL A 2 118.641 57.159 -25.220 1.00 0.00 H new ATOM 0 HG23 VAL A 2 120.026 57.265 -26.332 1.00 0.00 H new ATOM 41 N ARG A 3 119.760 54.351 -25.453 1.00 0.00 N ATOM 42 CA ARG A 3 120.093 53.987 -24.048 1.00 0.00 C ATOM 43 C ARG A 3 121.548 54.360 -23.761 1.00 0.00 C ATOM 44 O ARG A 3 122.302 54.691 -24.656 1.00 0.00 O ATOM 45 CB ARG A 3 119.899 52.481 -23.845 1.00 0.00 C ATOM 46 CG ARG A 3 119.210 51.877 -25.071 1.00 0.00 C ATOM 47 CD ARG A 3 119.520 50.381 -25.141 1.00 0.00 C ATOM 48 NE ARG A 3 119.975 49.903 -23.804 1.00 0.00 N ATOM 49 CZ ARG A 3 120.792 48.890 -23.717 1.00 0.00 C ATOM 50 NH1 ARG A 3 121.186 48.275 -24.798 1.00 0.00 N ATOM 51 NH2 ARG A 3 121.217 48.491 -22.548 1.00 0.00 N ATOM 0 H ARG A 3 120.477 54.124 -26.142 1.00 0.00 H new ATOM 0 HA ARG A 3 119.436 54.528 -23.367 1.00 0.00 H new ATOM 0 HB2 ARG A 3 120.863 51.999 -23.684 1.00 0.00 H new ATOM 0 HB3 ARG A 3 119.299 52.299 -22.953 1.00 0.00 H new ATOM 0 HG2 ARG A 3 118.133 52.034 -25.011 1.00 0.00 H new ATOM 0 HG3 ARG A 3 119.555 52.374 -25.978 1.00 0.00 H new ATOM 0 HD2 ARG A 3 118.633 49.830 -25.453 1.00 0.00 H new ATOM 0 HD3 ARG A 3 120.292 50.193 -25.888 1.00 0.00 H new ATOM 0 HE ARG A 3 119.647 50.368 -22.957 1.00 0.00 H new ATOM 0 HH11 ARG A 3 120.855 48.586 -25.711 1.00 0.00 H new ATOM 0 HH12 ARG A 3 121.825 47.483 -24.730 1.00 0.00 H new ATOM 0 HH21 ARG A 3 120.910 48.972 -21.702 1.00 0.00 H new ATOM 0 HH22 ARG A 3 121.856 47.699 -22.481 1.00 0.00 H new ATOM 65 N THR A 4 121.950 54.311 -22.522 1.00 0.00 N ATOM 66 CA THR A 4 123.358 54.659 -22.184 1.00 0.00 C ATOM 67 C THR A 4 123.946 53.590 -21.262 1.00 0.00 C ATOM 68 O THR A 4 123.368 53.235 -20.255 1.00 0.00 O ATOM 69 CB THR A 4 123.390 56.015 -21.474 1.00 0.00 C ATOM 70 OG1 THR A 4 124.685 56.584 -21.603 1.00 0.00 O ATOM 71 CG2 THR A 4 123.058 55.826 -19.994 1.00 0.00 C ATOM 0 H THR A 4 121.365 54.045 -21.730 1.00 0.00 H new ATOM 0 HA THR A 4 123.947 54.710 -23.100 1.00 0.00 H new ATOM 0 HB THR A 4 122.654 56.680 -21.926 1.00 0.00 H new ATOM 0 HG1 THR A 4 124.707 57.453 -21.150 1.00 0.00 H new ATOM 0 HG21 THR A 4 123.081 56.792 -19.490 1.00 0.00 H new ATOM 0 HG22 THR A 4 122.064 55.390 -19.897 1.00 0.00 H new ATOM 0 HG23 THR A 4 123.792 55.161 -19.538 1.00 0.00 H new ATOM 79 N ARG A 5 125.097 53.074 -21.601 1.00 0.00 N ATOM 80 CA ARG A 5 125.734 52.039 -20.737 1.00 0.00 C ATOM 81 C ARG A 5 127.129 52.510 -20.323 1.00 0.00 C ATOM 82 O ARG A 5 127.816 53.180 -21.070 1.00 0.00 O ATOM 83 CB ARG A 5 125.849 50.725 -21.514 1.00 0.00 C ATOM 84 CG ARG A 5 126.974 50.837 -22.544 1.00 0.00 C ATOM 85 CD ARG A 5 127.145 49.498 -23.261 1.00 0.00 C ATOM 86 NE ARG A 5 127.896 48.557 -22.383 1.00 0.00 N ATOM 87 CZ ARG A 5 127.907 47.281 -22.653 1.00 0.00 C ATOM 88 NH1 ARG A 5 127.246 46.827 -23.683 1.00 0.00 N ATOM 89 NH2 ARG A 5 128.578 46.458 -21.894 1.00 0.00 N ATOM 0 H ARG A 5 125.623 53.324 -22.438 1.00 0.00 H new ATOM 0 HA ARG A 5 125.124 51.882 -19.848 1.00 0.00 H new ATOM 0 HB2 ARG A 5 126.050 49.902 -20.829 1.00 0.00 H new ATOM 0 HB3 ARG A 5 124.906 50.502 -22.013 1.00 0.00 H new ATOM 0 HG2 ARG A 5 126.744 51.621 -23.265 1.00 0.00 H new ATOM 0 HG3 ARG A 5 127.905 51.120 -22.052 1.00 0.00 H new ATOM 0 HD2 ARG A 5 126.170 49.080 -23.510 1.00 0.00 H new ATOM 0 HD3 ARG A 5 127.680 49.642 -24.200 1.00 0.00 H new ATOM 0 HE ARG A 5 128.402 48.911 -21.571 1.00 0.00 H new ATOM 0 HH11 ARG A 5 126.721 47.470 -24.276 1.00 0.00 H new ATOM 0 HH12 ARG A 5 127.254 45.829 -23.895 1.00 0.00 H new ATOM 0 HH21 ARG A 5 129.094 46.813 -21.089 1.00 0.00 H new ATOM 0 HH22 ARG A 5 128.586 45.460 -22.106 1.00 0.00 H new ATOM 103 N LYS A 6 127.555 52.165 -19.139 1.00 0.00 N ATOM 104 CA LYS A 6 128.900 52.605 -18.671 1.00 0.00 C ATOM 105 C LYS A 6 129.148 54.052 -19.108 1.00 0.00 C ATOM 106 O LYS A 6 130.271 54.459 -19.330 1.00 0.00 O ATOM 107 CB LYS A 6 129.972 51.698 -19.280 1.00 0.00 C ATOM 108 CG LYS A 6 129.830 50.285 -18.710 1.00 0.00 C ATOM 109 CD LYS A 6 128.449 49.726 -19.063 1.00 0.00 C ATOM 110 CE LYS A 6 128.520 48.200 -19.140 1.00 0.00 C ATOM 111 NZ LYS A 6 128.794 47.646 -17.783 1.00 0.00 N ATOM 0 H LYS A 6 127.029 51.597 -18.475 1.00 0.00 H new ATOM 0 HA LYS A 6 128.944 52.543 -17.584 1.00 0.00 H new ATOM 0 HB2 LYS A 6 129.871 51.676 -20.365 1.00 0.00 H new ATOM 0 HB3 LYS A 6 130.964 52.092 -19.060 1.00 0.00 H new ATOM 0 HG2 LYS A 6 130.609 49.639 -19.114 1.00 0.00 H new ATOM 0 HG3 LYS A 6 129.960 50.303 -17.628 1.00 0.00 H new ATOM 0 HD2 LYS A 6 127.720 50.029 -18.312 1.00 0.00 H new ATOM 0 HD3 LYS A 6 128.113 50.133 -20.016 1.00 0.00 H new ATOM 0 HE2 LYS A 6 127.582 47.801 -19.525 1.00 0.00 H new ATOM 0 HE3 LYS A 6 129.304 47.896 -19.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 128.725 46.609 -17.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 129.751 47.921 -17.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 128.098 48.021 -17.108 1.00 0.00 H new ATOM 125 N GLY A 7 128.107 54.830 -19.235 1.00 0.00 N ATOM 126 CA GLY A 7 128.283 56.245 -19.668 1.00 0.00 C ATOM 127 C GLY A 7 128.289 56.311 -21.196 1.00 0.00 C ATOM 128 O GLY A 7 127.950 57.319 -21.785 1.00 0.00 O ATOM 0 H GLY A 7 127.143 54.547 -19.058 1.00 0.00 H new ATOM 0 HA2 GLY A 7 127.478 56.862 -19.269 1.00 0.00 H new ATOM 0 HA3 GLY A 7 129.216 56.645 -19.272 1.00 0.00 H new ATOM 132 N ARG A 8 128.671 55.245 -21.843 1.00 0.00 N ATOM 133 CA ARG A 8 128.696 55.244 -23.332 1.00 0.00 C ATOM 134 C ARG A 8 127.261 55.187 -23.861 1.00 0.00 C ATOM 135 O ARG A 8 126.484 54.335 -23.484 1.00 0.00 O ATOM 136 CB ARG A 8 129.475 54.025 -23.827 1.00 0.00 C ATOM 137 CG ARG A 8 129.411 53.966 -25.354 1.00 0.00 C ATOM 138 CD ARG A 8 130.670 54.606 -25.942 1.00 0.00 C ATOM 139 NE ARG A 8 130.585 54.588 -27.430 1.00 0.00 N ATOM 140 CZ ARG A 8 131.096 55.570 -28.125 1.00 0.00 C ATOM 141 NH1 ARG A 8 131.647 56.583 -27.516 1.00 0.00 N ATOM 142 NH2 ARG A 8 131.053 55.537 -29.429 1.00 0.00 N ATOM 0 H ARG A 8 128.967 54.373 -21.404 1.00 0.00 H new ATOM 0 HA ARG A 8 129.180 56.152 -23.692 1.00 0.00 H new ATOM 0 HB2 ARG A 8 130.512 54.084 -23.498 1.00 0.00 H new ATOM 0 HB3 ARG A 8 129.056 53.114 -23.399 1.00 0.00 H new ATOM 0 HG2 ARG A 8 129.327 52.931 -25.685 1.00 0.00 H new ATOM 0 HG3 ARG A 8 128.524 54.488 -25.712 1.00 0.00 H new ATOM 0 HD2 ARG A 8 130.771 55.631 -25.585 1.00 0.00 H new ATOM 0 HD3 ARG A 8 131.556 54.064 -25.611 1.00 0.00 H new ATOM 0 HE ARG A 8 130.128 53.810 -27.906 1.00 0.00 H new ATOM 0 HH11 ARG A 8 131.679 56.609 -26.497 1.00 0.00 H new ATOM 0 HH12 ARG A 8 132.046 57.349 -28.059 1.00 0.00 H new ATOM 0 HH21 ARG A 8 130.621 54.745 -29.905 1.00 0.00 H new ATOM 0 HH22 ARG A 8 131.452 56.303 -29.972 1.00 0.00 H new ATOM 156 N ARG A 9 126.903 56.093 -24.729 1.00 0.00 N ATOM 157 CA ARG A 9 125.528 56.069 -25.302 1.00 0.00 C ATOM 158 C ARG A 9 125.332 54.805 -26.141 1.00 0.00 C ATOM 159 O ARG A 9 125.970 54.618 -27.159 1.00 0.00 O ATOM 160 CB ARG A 9 125.317 57.300 -26.185 1.00 0.00 C ATOM 161 CG ARG A 9 123.818 57.574 -26.333 1.00 0.00 C ATOM 162 CD ARG A 9 123.245 56.689 -27.442 1.00 0.00 C ATOM 163 NE ARG A 9 124.046 56.868 -28.686 1.00 0.00 N ATOM 164 CZ ARG A 9 124.549 55.829 -29.293 1.00 0.00 C ATOM 165 NH1 ARG A 9 124.460 54.647 -28.746 1.00 0.00 N ATOM 166 NH2 ARG A 9 125.140 55.971 -30.448 1.00 0.00 N ATOM 0 H ARG A 9 127.502 56.847 -25.065 1.00 0.00 H new ATOM 0 HA ARG A 9 124.805 56.075 -24.486 1.00 0.00 H new ATOM 0 HB2 ARG A 9 125.814 58.165 -25.745 1.00 0.00 H new ATOM 0 HB3 ARG A 9 125.766 57.139 -27.165 1.00 0.00 H new ATOM 0 HG2 ARG A 9 123.306 57.373 -25.392 1.00 0.00 H new ATOM 0 HG3 ARG A 9 123.651 58.625 -26.569 1.00 0.00 H new ATOM 0 HD2 ARG A 9 123.262 55.644 -27.133 1.00 0.00 H new ATOM 0 HD3 ARG A 9 122.203 56.949 -27.627 1.00 0.00 H new ATOM 0 HE ARG A 9 124.201 57.803 -29.063 1.00 0.00 H new ATOM 0 HH11 ARG A 9 123.997 54.536 -27.844 1.00 0.00 H new ATOM 0 HH12 ARG A 9 124.853 53.834 -29.221 1.00 0.00 H new ATOM 0 HH21 ARG A 9 125.208 56.894 -30.876 1.00 0.00 H new ATOM 0 HH22 ARG A 9 125.533 55.159 -30.923 1.00 0.00 H new ATOM 180 N ILE A 10 124.444 53.942 -25.729 1.00 0.00 N ATOM 181 CA ILE A 10 124.170 52.713 -26.525 1.00 0.00 C ATOM 182 C ILE A 10 122.728 52.773 -27.028 1.00 0.00 C ATOM 183 O ILE A 10 121.792 52.790 -26.254 1.00 0.00 O ATOM 184 CB ILE A 10 124.352 51.478 -25.643 1.00 0.00 C ATOM 185 CG1 ILE A 10 123.585 50.303 -26.254 1.00 0.00 C ATOM 186 CG2 ILE A 10 123.809 51.770 -24.244 1.00 0.00 C ATOM 187 CD1 ILE A 10 124.029 50.096 -27.702 1.00 0.00 C ATOM 0 H ILE A 10 123.896 54.036 -24.874 1.00 0.00 H new ATOM 0 HA ILE A 10 124.859 52.652 -27.367 1.00 0.00 H new ATOM 0 HB ILE A 10 125.411 51.227 -25.577 1.00 0.00 H new ATOM 0 HG12 ILE A 10 123.766 49.397 -25.675 1.00 0.00 H new ATOM 0 HG13 ILE A 10 122.513 50.497 -26.216 1.00 0.00 H new ATOM 0 HG21 ILE A 10 123.938 50.891 -23.613 1.00 0.00 H new ATOM 0 HG22 ILE A 10 124.352 52.610 -23.811 1.00 0.00 H new ATOM 0 HG23 ILE A 10 122.750 52.018 -24.309 1.00 0.00 H new ATOM 0 HD11 ILE A 10 123.481 49.259 -28.134 1.00 0.00 H new ATOM 0 HD12 ILE A 10 123.825 50.999 -28.278 1.00 0.00 H new ATOM 0 HD13 ILE A 10 125.098 49.883 -27.728 1.00 0.00 H new ATOM 199 N ARG A 11 122.538 52.821 -28.318 1.00 0.00 N ATOM 200 CA ARG A 11 121.152 52.933 -28.854 1.00 0.00 C ATOM 201 C ARG A 11 120.923 51.884 -29.941 1.00 0.00 C ATOM 202 O ARG A 11 121.799 51.589 -30.731 1.00 0.00 O ATOM 203 CB ARG A 11 120.956 54.322 -29.458 1.00 0.00 C ATOM 204 CG ARG A 11 121.872 54.477 -30.672 1.00 0.00 C ATOM 205 CD ARG A 11 121.753 55.896 -31.226 1.00 0.00 C ATOM 206 NE ARG A 11 121.478 56.839 -30.107 1.00 0.00 N ATOM 207 CZ ARG A 11 122.152 57.951 -30.014 1.00 0.00 C ATOM 208 NH1 ARG A 11 123.107 58.208 -30.865 1.00 0.00 N ATOM 209 NH2 ARG A 11 121.870 58.805 -29.068 1.00 0.00 N ATOM 0 H ARG A 11 123.277 52.788 -29.020 1.00 0.00 H new ATOM 0 HA ARG A 11 120.443 52.772 -28.042 1.00 0.00 H new ATOM 0 HB2 ARG A 11 119.916 54.460 -29.753 1.00 0.00 H new ATOM 0 HB3 ARG A 11 121.182 55.089 -28.717 1.00 0.00 H new ATOM 0 HG2 ARG A 11 122.905 54.271 -30.390 1.00 0.00 H new ATOM 0 HG3 ARG A 11 121.601 53.752 -31.440 1.00 0.00 H new ATOM 0 HD2 ARG A 11 122.674 56.178 -31.737 1.00 0.00 H new ATOM 0 HD3 ARG A 11 120.952 55.945 -31.963 1.00 0.00 H new ATOM 0 HE ARG A 11 120.763 56.615 -29.414 1.00 0.00 H new ATOM 0 HH11 ARG A 11 123.326 57.539 -31.603 1.00 0.00 H new ATOM 0 HH12 ARG A 11 123.634 59.078 -30.792 1.00 0.00 H new ATOM 0 HH21 ARG A 11 121.124 58.602 -28.403 1.00 0.00 H new ATOM 0 HH22 ARG A 11 122.396 59.676 -28.993 1.00 0.00 H new ATOM 223 N ILE A 12 119.743 51.334 -29.997 1.00 0.00 N ATOM 224 CA ILE A 12 119.422 50.355 -31.070 1.00 0.00 C ATOM 225 C ILE A 12 118.357 50.965 -31.986 1.00 0.00 C ATOM 226 O ILE A 12 117.180 50.928 -31.682 1.00 0.00 O ATOM 227 CB ILE A 12 118.879 49.075 -30.438 1.00 0.00 C ATOM 228 CG1 ILE A 12 119.927 48.488 -29.485 1.00 0.00 C ATOM 229 CG2 ILE A 12 118.552 48.063 -31.536 1.00 0.00 C ATOM 230 CD1 ILE A 12 119.306 47.339 -28.687 1.00 0.00 C ATOM 0 H ILE A 12 118.984 51.522 -29.342 1.00 0.00 H new ATOM 0 HA ILE A 12 120.317 50.121 -31.646 1.00 0.00 H new ATOM 0 HB ILE A 12 117.972 49.302 -29.877 1.00 0.00 H new ATOM 0 HG12 ILE A 12 120.787 48.129 -30.050 1.00 0.00 H new ATOM 0 HG13 ILE A 12 120.291 49.260 -28.807 1.00 0.00 H new ATOM 0 HG21 ILE A 12 118.164 47.149 -31.085 1.00 0.00 H new ATOM 0 HG22 ILE A 12 117.802 48.483 -32.206 1.00 0.00 H new ATOM 0 HG23 ILE A 12 119.456 47.834 -32.101 1.00 0.00 H new ATOM 0 HD11 ILE A 12 120.051 46.922 -28.010 1.00 0.00 H new ATOM 0 HD12 ILE A 12 118.460 47.712 -28.110 1.00 0.00 H new ATOM 0 HD13 ILE A 12 118.964 46.563 -29.372 1.00 0.00 H new