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+ -148:sc= 0.856 (180deg=-0.267) 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 1 116.636 52.524 -30.539 1.00 0.00 N ATOM 2 CA ARG A 1 116.746 52.283 -29.072 1.00 0.00 C ATOM 3 C ARG A 1 117.897 53.119 -28.507 1.00 0.00 C ATOM 4 O ARG A 1 119.008 53.078 -29.000 1.00 0.00 O ATOM 5 CB ARG A 1 117.021 50.801 -28.809 1.00 0.00 C ATOM 6 CG ARG A 1 115.863 49.967 -29.359 1.00 0.00 C ATOM 7 CD ARG A 1 116.133 48.483 -29.101 1.00 0.00 C ATOM 8 NE ARG A 1 117.194 48.342 -28.064 1.00 0.00 N ATOM 9 CZ ARG A 1 117.165 47.333 -27.237 1.00 0.00 C ATOM 10 NH1 ARG A 1 116.221 46.438 -27.334 1.00 0.00 N ATOM 11 NH2 ARG A 1 118.081 47.218 -26.313 1.00 0.00 N ATOM 0 H1 ARG A 1 115.641 52.444 -30.830 1.00 0.00 H new ATOM 0 H2 ARG A 1 116.987 53.478 -30.761 1.00 0.00 H new ATOM 0 H3 ARG A 1 117.204 51.818 -31.050 1.00 0.00 H new ATOM 0 HA ARG A 1 115.811 52.567 -28.589 1.00 0.00 H new ATOM 0 HB2 ARG A 1 117.956 50.503 -29.283 1.00 0.00 H new ATOM 0 HB3 ARG A 1 117.135 50.625 -27.739 1.00 0.00 H new ATOM 0 HG2 ARG A 1 114.929 50.265 -28.884 1.00 0.00 H new ATOM 0 HG3 ARG A 1 115.748 50.146 -30.428 1.00 0.00 H new ATOM 0 HD2 ARG A 1 115.219 47.989 -28.771 1.00 0.00 H new ATOM 0 HD3 ARG A 1 116.445 47.994 -30.024 1.00 0.00 H new ATOM 0 HE ARG A 1 117.942 49.033 -28.001 1.00 0.00 H new ATOM 0 HH11 ARG A 1 115.506 46.527 -28.056 1.00 0.00 H new ATOM 0 HH12 ARG A 1 116.198 45.649 -26.688 1.00 0.00 H new ATOM 0 HH21 ARG A 1 118.820 47.917 -26.237 1.00 0.00 H new ATOM 0 HH22 ARG A 1 118.058 46.429 -25.667 1.00 0.00 H new ATOM 25 N VAL A 2 117.643 53.871 -27.473 1.00 0.00 N ATOM 26 CA VAL A 2 118.728 54.696 -26.874 1.00 0.00 C ATOM 27 C VAL A 2 118.898 54.322 -25.400 1.00 0.00 C ATOM 28 O VAL A 2 117.990 54.451 -24.605 1.00 0.00 O ATOM 29 CB VAL A 2 118.370 56.179 -26.984 1.00 0.00 C ATOM 30 CG1 VAL A 2 116.851 56.350 -26.931 1.00 0.00 C ATOM 31 CG2 VAL A 2 119.008 56.941 -25.820 1.00 0.00 C ATOM 0 H VAL A 2 116.734 53.950 -27.018 1.00 0.00 H new ATOM 0 HA VAL A 2 119.659 54.509 -27.409 1.00 0.00 H new ATOM 0 HB VAL A 2 118.743 56.572 -27.930 1.00 0.00 H new ATOM 0 HG11 VAL A 2 116.601 57.408 -27.010 1.00 0.00 H new ATOM 0 HG12 VAL A 2 116.395 55.807 -27.758 1.00 0.00 H new ATOM 0 HG13 VAL A 2 116.473 55.957 -25.987 1.00 0.00 H new ATOM 0 HG21 VAL A 2 118.755 57.999 -25.895 1.00 0.00 H new ATOM 0 HG22 VAL A 2 118.633 56.544 -24.876 1.00 0.00 H new ATOM 0 HG23 VAL A 2 120.091 56.824 -25.858 1.00 0.00 H new ATOM 41 N ARG A 3 120.059 53.858 -25.029 1.00 0.00 N ATOM 42 CA ARG A 3 120.285 53.469 -23.611 1.00 0.00 C ATOM 43 C ARG A 3 121.669 53.947 -23.171 1.00 0.00 C ATOM 44 O ARG A 3 122.500 54.303 -23.982 1.00 0.00 O ATOM 45 CB ARG A 3 120.200 51.945 -23.474 1.00 0.00 C ATOM 46 CG ARG A 3 119.906 51.318 -24.838 1.00 0.00 C ATOM 47 CD ARG A 3 120.036 49.797 -24.735 1.00 0.00 C ATOM 48 NE ARG A 3 118.955 49.263 -23.858 1.00 0.00 N ATOM 49 CZ ARG A 3 117.715 49.291 -24.261 1.00 0.00 C ATOM 50 NH1 ARG A 3 117.421 49.776 -25.436 1.00 0.00 N ATOM 51 NH2 ARG A 3 116.767 48.832 -23.488 1.00 0.00 N ATOM 0 H ARG A 3 120.860 53.732 -25.647 1.00 0.00 H new ATOM 0 HA ARG A 3 119.523 53.928 -22.982 1.00 0.00 H new ATOM 0 HB2 ARG A 3 121.137 51.553 -23.078 1.00 0.00 H new ATOM 0 HB3 ARG A 3 119.417 51.678 -22.764 1.00 0.00 H new ATOM 0 HG2 ARG A 3 118.902 51.587 -25.166 1.00 0.00 H new ATOM 0 HG3 ARG A 3 120.599 51.704 -25.585 1.00 0.00 H new ATOM 0 HD2 ARG A 3 119.970 49.348 -25.726 1.00 0.00 H new ATOM 0 HD3 ARG A 3 121.012 49.532 -24.329 1.00 0.00 H new ATOM 0 HE ARG A 3 119.185 48.876 -22.943 1.00 0.00 H new ATOM 0 HH11 ARG A 3 118.161 50.133 -26.040 1.00 0.00 H new ATOM 0 HH12 ARG A 3 116.451 49.798 -25.751 1.00 0.00 H new ATOM 0 HH21 ARG A 3 116.997 48.452 -22.570 1.00 0.00 H new ATOM 0 HH22 ARG A 3 115.797 48.854 -23.803 1.00 0.00 H new ATOM 65 N THR A 4 121.923 53.960 -21.892 1.00 0.00 N ATOM 66 CA THR A 4 123.256 54.415 -21.404 1.00 0.00 C ATOM 67 C THR A 4 123.788 53.428 -20.364 1.00 0.00 C ATOM 68 O THR A 4 123.054 52.927 -19.535 1.00 0.00 O ATOM 69 CB THR A 4 123.119 55.800 -20.769 1.00 0.00 C ATOM 70 OG1 THR A 4 122.572 56.703 -21.719 1.00 0.00 O ATOM 71 CG2 THR A 4 124.495 56.295 -20.321 1.00 0.00 C ATOM 0 H THR A 4 121.267 53.676 -21.164 1.00 0.00 H new ATOM 0 HA THR A 4 123.951 54.464 -22.243 1.00 0.00 H new ATOM 0 HB THR A 4 122.458 55.741 -19.904 1.00 0.00 H new ATOM 0 HG1 THR A 4 122.482 57.590 -21.313 1.00 0.00 H new ATOM 0 HG21 THR A 4 124.397 57.282 -19.869 1.00 0.00 H new ATOM 0 HG22 THR A 4 124.911 55.601 -19.591 1.00 0.00 H new ATOM 0 HG23 THR A 4 125.158 56.356 -21.184 1.00 0.00 H new ATOM 79 N ARG A 5 125.062 53.147 -20.399 1.00 0.00 N ATOM 80 CA ARG A 5 125.648 52.207 -19.402 1.00 0.00 C ATOM 81 C ARG A 5 126.994 52.749 -18.921 1.00 0.00 C ATOM 82 O ARG A 5 127.638 53.527 -19.598 1.00 0.00 O ATOM 83 CB ARG A 5 125.853 50.836 -20.051 1.00 0.00 C ATOM 84 CG ARG A 5 126.899 50.947 -21.160 1.00 0.00 C ATOM 85 CD ARG A 5 127.140 49.566 -21.774 1.00 0.00 C ATOM 86 NE ARG A 5 127.898 48.721 -20.811 1.00 0.00 N ATOM 87 CZ ARG A 5 128.020 47.439 -21.023 1.00 0.00 C ATOM 88 NH1 ARG A 5 127.490 46.902 -22.088 1.00 0.00 N ATOM 89 NH2 ARG A 5 128.670 46.695 -20.171 1.00 0.00 N ATOM 0 H ARG A 5 125.723 53.528 -21.076 1.00 0.00 H new ATOM 0 HA ARG A 5 124.971 52.109 -18.554 1.00 0.00 H new ATOM 0 HB2 ARG A 5 126.177 50.113 -19.303 1.00 0.00 H new ATOM 0 HB3 ARG A 5 124.911 50.471 -20.460 1.00 0.00 H new ATOM 0 HG2 ARG A 5 126.559 51.643 -21.927 1.00 0.00 H new ATOM 0 HG3 ARG A 5 127.830 51.345 -20.758 1.00 0.00 H new ATOM 0 HD2 ARG A 5 126.189 49.094 -22.018 1.00 0.00 H new ATOM 0 HD3 ARG A 5 127.697 49.663 -22.706 1.00 0.00 H new ATOM 0 HE ARG A 5 128.322 49.144 -19.985 1.00 0.00 H new ATOM 0 HH11 ARG A 5 126.981 47.484 -22.753 1.00 0.00 H new ATOM 0 HH12 ARG A 5 127.585 45.900 -22.255 1.00 0.00 H new ATOM 0 HH21 ARG A 5 129.083 47.115 -19.338 1.00 0.00 H new ATOM 0 HH22 ARG A 5 128.765 45.693 -20.337 1.00 0.00 H new ATOM 103 N LYS A 6 127.427 52.344 -17.759 1.00 0.00 N ATOM 104 CA LYS A 6 128.740 52.824 -17.243 1.00 0.00 C ATOM 105 C LYS A 6 128.924 54.300 -17.601 1.00 0.00 C ATOM 106 O LYS A 6 130.030 54.773 -17.776 1.00 0.00 O ATOM 107 CB LYS A 6 129.867 52.002 -17.873 1.00 0.00 C ATOM 108 CG LYS A 6 129.317 50.649 -18.333 1.00 0.00 C ATOM 109 CD LYS A 6 129.806 49.550 -17.388 1.00 0.00 C ATOM 110 CE LYS A 6 128.753 48.442 -17.304 1.00 0.00 C ATOM 111 NZ LYS A 6 127.776 48.765 -16.226 1.00 0.00 N ATOM 0 H LYS A 6 126.928 51.701 -17.144 1.00 0.00 H new ATOM 0 HA LYS A 6 128.767 52.709 -16.159 1.00 0.00 H new ATOM 0 HB2 LYS A 6 130.294 52.540 -18.720 1.00 0.00 H new ATOM 0 HB3 LYS A 6 130.670 51.854 -17.151 1.00 0.00 H new ATOM 0 HG2 LYS A 6 128.227 50.673 -18.346 1.00 0.00 H new ATOM 0 HG3 LYS A 6 129.644 50.439 -19.352 1.00 0.00 H new ATOM 0 HD2 LYS A 6 130.751 49.142 -17.746 1.00 0.00 H new ATOM 0 HD3 LYS A 6 129.993 49.964 -16.397 1.00 0.00 H new ATOM 0 HE2 LYS A 6 128.237 48.343 -18.259 1.00 0.00 H new ATOM 0 HE3 LYS A 6 129.233 47.485 -17.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 127.061 48.012 -16.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 128.275 48.839 -15.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 127.310 49.670 -16.440 1.00 0.00 H new ATOM 125 N GLY A 7 127.849 55.033 -17.713 1.00 0.00 N ATOM 126 CA GLY A 7 127.963 56.475 -18.068 1.00 0.00 C ATOM 127 C GLY A 7 128.089 56.615 -19.586 1.00 0.00 C ATOM 128 O GLY A 7 127.881 57.676 -20.141 1.00 0.00 O ATOM 0 H GLY A 7 126.897 54.694 -17.574 1.00 0.00 H new ATOM 0 HA2 GLY A 7 127.088 57.019 -17.713 1.00 0.00 H new ATOM 0 HA3 GLY A 7 128.832 56.914 -17.578 1.00 0.00 H new ATOM 132 N ARG A 8 128.426 55.551 -20.262 1.00 0.00 N ATOM 133 CA ARG A 8 128.562 55.620 -21.743 1.00 0.00 C ATOM 134 C ARG A 8 127.179 55.504 -22.384 1.00 0.00 C ATOM 135 O ARG A 8 126.262 54.952 -21.810 1.00 0.00 O ATOM 136 CB ARG A 8 129.450 54.473 -22.226 1.00 0.00 C ATOM 137 CG ARG A 8 130.698 55.046 -22.903 1.00 0.00 C ATOM 138 CD ARG A 8 130.282 55.879 -24.115 1.00 0.00 C ATOM 139 NE ARG A 8 130.481 57.325 -23.815 1.00 0.00 N ATOM 140 CZ ARG A 8 129.603 58.203 -24.219 1.00 0.00 C ATOM 141 NH1 ARG A 8 128.537 57.813 -24.863 1.00 0.00 N ATOM 142 NH2 ARG A 8 129.793 59.472 -23.979 1.00 0.00 N ATOM 0 H ARG A 8 128.613 54.636 -19.851 1.00 0.00 H new ATOM 0 HA ARG A 8 129.014 56.571 -22.026 1.00 0.00 H new ATOM 0 HB2 ARG A 8 129.737 53.841 -21.385 1.00 0.00 H new ATOM 0 HB3 ARG A 8 128.901 53.843 -22.925 1.00 0.00 H new ATOM 0 HG2 ARG A 8 131.256 55.663 -22.199 1.00 0.00 H new ATOM 0 HG3 ARG A 8 131.360 54.238 -23.214 1.00 0.00 H new ATOM 0 HD2 ARG A 8 130.871 55.593 -24.986 1.00 0.00 H new ATOM 0 HD3 ARG A 8 129.237 55.688 -24.360 1.00 0.00 H new ATOM 0 HE ARG A 8 131.303 57.629 -23.294 1.00 0.00 H new ATOM 0 HH11 ARG A 8 128.389 56.821 -25.051 1.00 0.00 H new ATOM 0 HH12 ARG A 8 127.852 58.500 -25.178 1.00 0.00 H new ATOM 0 HH21 ARG A 8 130.627 59.777 -23.476 1.00 0.00 H new ATOM 0 HH22 ARG A 8 129.108 60.159 -24.294 1.00 0.00 H new ATOM 156 N ARG A 9 127.017 56.029 -23.568 1.00 0.00 N ATOM 157 CA ARG A 9 125.686 55.959 -24.234 1.00 0.00 C ATOM 158 C ARG A 9 125.669 54.815 -25.250 1.00 0.00 C ATOM 159 O ARG A 9 126.481 54.759 -26.152 1.00 0.00 O ATOM 160 CB ARG A 9 125.403 57.279 -24.957 1.00 0.00 C ATOM 161 CG ARG A 9 123.903 57.400 -25.231 1.00 0.00 C ATOM 162 CD ARG A 9 123.550 56.610 -26.494 1.00 0.00 C ATOM 163 NE ARG A 9 124.494 56.973 -27.587 1.00 0.00 N ATOM 164 CZ ARG A 9 125.146 56.038 -28.223 1.00 0.00 C ATOM 165 NH1 ARG A 9 125.042 54.795 -27.840 1.00 0.00 N ATOM 166 NH2 ARG A 9 125.900 56.346 -29.242 1.00 0.00 N ATOM 0 H ARG A 9 127.747 56.502 -24.101 1.00 0.00 H new ATOM 0 HA ARG A 9 124.921 55.782 -23.478 1.00 0.00 H new ATOM 0 HB2 ARG A 9 125.741 58.118 -24.349 1.00 0.00 H new ATOM 0 HB3 ARG A 9 125.959 57.319 -25.894 1.00 0.00 H new ATOM 0 HG2 ARG A 9 123.335 57.021 -24.381 1.00 0.00 H new ATOM 0 HG3 ARG A 9 123.628 58.447 -25.356 1.00 0.00 H new ATOM 0 HD2 ARG A 9 123.603 55.540 -26.293 1.00 0.00 H new ATOM 0 HD3 ARG A 9 122.526 56.827 -26.797 1.00 0.00 H new ATOM 0 HE ARG A 9 124.631 57.952 -27.839 1.00 0.00 H new ATOM 0 HH11 ARG A 9 124.451 54.554 -27.044 1.00 0.00 H new ATOM 0 HH12 ARG A 9 125.551 54.064 -28.337 1.00 0.00 H new ATOM 0 HH21 ARG A 9 125.980 57.318 -29.542 1.00 0.00 H new ATOM 0 HH22 ARG A 9 126.409 55.615 -29.739 1.00 0.00 H new ATOM 180 N ILE A 10 124.738 53.909 -25.116 1.00 0.00 N ATOM 181 CA ILE A 10 124.624 52.804 -26.109 1.00 0.00 C ATOM 182 C ILE A 10 123.283 52.935 -26.828 1.00 0.00 C ATOM 183 O ILE A 10 122.253 53.120 -26.210 1.00 0.00 O ATOM 184 CB ILE A 10 124.687 51.458 -25.387 1.00 0.00 C ATOM 185 CG1 ILE A 10 123.547 51.375 -24.369 1.00 0.00 C ATOM 186 CG2 ILE A 10 126.027 51.332 -24.663 1.00 0.00 C ATOM 187 CD1 ILE A 10 124.091 51.655 -22.966 1.00 0.00 C ATOM 0 H ILE A 10 124.052 53.887 -24.362 1.00 0.00 H new ATOM 0 HA ILE A 10 125.442 52.861 -26.827 1.00 0.00 H new ATOM 0 HB ILE A 10 124.588 50.650 -26.111 1.00 0.00 H new ATOM 0 HG12 ILE A 10 122.769 52.096 -24.619 1.00 0.00 H new ATOM 0 HG13 ILE A 10 123.088 50.387 -24.402 1.00 0.00 H new ATOM 0 HG21 ILE A 10 126.073 50.373 -24.148 1.00 0.00 H new ATOM 0 HG22 ILE A 10 126.839 51.394 -25.387 1.00 0.00 H new ATOM 0 HG23 ILE A 10 126.126 52.139 -23.937 1.00 0.00 H new ATOM 0 HD11 ILE A 10 123.278 51.596 -22.242 1.00 0.00 H new ATOM 0 HD12 ILE A 10 124.853 50.917 -22.717 1.00 0.00 H new ATOM 0 HD13 ILE A 10 124.529 52.653 -22.938 1.00 0.00 H new ATOM 199 N ARG A 11 123.283 52.859 -28.130 1.00 0.00 N ATOM 200 CA ARG A 11 122.002 52.998 -28.878 1.00 0.00 C ATOM 201 C ARG A 11 121.883 51.897 -29.931 1.00 0.00 C ATOM 202 O ARG A 11 122.826 51.588 -30.631 1.00 0.00 O ATOM 203 CB ARG A 11 121.973 54.356 -29.576 1.00 0.00 C ATOM 204 CG ARG A 11 123.181 54.470 -30.505 1.00 0.00 C ATOM 205 CD ARG A 11 123.079 55.757 -31.324 1.00 0.00 C ATOM 206 NE ARG A 11 124.119 56.717 -30.863 1.00 0.00 N ATOM 207 CZ ARG A 11 123.810 57.649 -30.007 1.00 0.00 C ATOM 208 NH1 ARG A 11 122.588 57.739 -29.554 1.00 0.00 N ATOM 209 NH2 ARG A 11 124.720 58.494 -29.605 1.00 0.00 N ATOM 0 H ARG A 11 124.111 52.707 -28.706 1.00 0.00 H new ATOM 0 HA ARG A 11 121.171 52.916 -28.177 1.00 0.00 H new ATOM 0 HB2 ARG A 11 121.050 54.466 -30.145 1.00 0.00 H new ATOM 0 HB3 ARG A 11 121.990 55.158 -28.838 1.00 0.00 H new ATOM 0 HG2 ARG A 11 124.102 54.470 -29.922 1.00 0.00 H new ATOM 0 HG3 ARG A 11 123.224 53.607 -31.169 1.00 0.00 H new ATOM 0 HD2 ARG A 11 123.213 55.539 -32.384 1.00 0.00 H new ATOM 0 HD3 ARG A 11 122.087 56.196 -31.212 1.00 0.00 H new ATOM 0 HE ARG A 11 125.073 56.645 -31.217 1.00 0.00 H new ATOM 0 HH11 ARG A 11 121.877 57.080 -29.871 1.00 0.00 H new ATOM 0 HH12 ARG A 11 122.345 58.468 -28.884 1.00 0.00 H new ATOM 0 HH21 ARG A 11 125.673 58.425 -29.961 1.00 0.00 H new ATOM 0 HH22 ARG A 11 124.478 59.224 -28.935 1.00 0.00 H new ATOM 223 N ILE A 12 120.724 51.319 -30.057 1.00 0.00 N ATOM 224 CA ILE A 12 120.509 50.290 -31.110 1.00 0.00 C ATOM 225 C ILE A 12 119.436 50.795 -32.078 1.00 0.00 C ATOM 226 O ILE A 12 118.262 50.538 -31.893 1.00 0.00 O ATOM 227 CB ILE A 12 120.037 48.992 -30.455 1.00 0.00 C ATOM 228 CG1 ILE A 12 120.505 48.953 -28.997 1.00 0.00 C ATOM 229 CG2 ILE A 12 120.613 47.799 -31.218 1.00 0.00 C ATOM 230 CD1 ILE A 12 120.334 47.536 -28.443 1.00 0.00 C ATOM 0 H ILE A 12 119.911 51.516 -29.473 1.00 0.00 H new ATOM 0 HA ILE A 12 121.437 50.105 -31.651 1.00 0.00 H new ATOM 0 HB ILE A 12 118.948 48.944 -30.482 1.00 0.00 H new ATOM 0 HG12 ILE A 12 121.550 49.257 -28.931 1.00 0.00 H new ATOM 0 HG13 ILE A 12 119.929 49.660 -28.400 1.00 0.00 H new ATOM 0 HG21 ILE A 12 120.277 46.873 -30.752 1.00 0.00 H new ATOM 0 HG22 ILE A 12 120.271 47.829 -32.253 1.00 0.00 H new ATOM 0 HG23 ILE A 12 121.702 47.843 -31.194 1.00 0.00 H new ATOM 0 HD11 ILE A 12 120.667 47.508 -27.406 1.00 0.00 H new ATOM 0 HD12 ILE A 12 119.284 47.249 -28.495 1.00 0.00 H new ATOM 0 HD13 ILE A 12 120.929 46.840 -29.034 1.00 0.00 H new