USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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+ -178:sc= -0.162 (180deg=-0.171) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.572 -4.078 1.404 1.00 3.25 N ATOM 2 CA ARG A 1 2.478 -4.075 0.262 1.00 74.21 C ATOM 3 C ARG A 1 2.207 -5.269 -0.650 1.00 41.41 C ATOM 4 O ARG A 1 2.808 -5.395 -1.717 1.00 14.30 O ATOM 5 CB ARG A 1 3.932 -4.102 0.738 1.00 24.25 C ATOM 6 CG ARG A 1 4.681 -2.805 0.479 1.00 33.23 C ATOM 7 CD ARG A 1 4.990 -2.072 1.775 1.00 45.24 C ATOM 8 NE ARG A 1 5.916 -0.962 1.569 1.00 22.42 N ATOM 9 CZ ARG A 1 6.255 -0.101 2.521 1.00 4.12 C ATOM 10 NH1 ARG A 1 5.746 -0.221 3.740 1.00 14.31 N ATOM 11 NH2 ARG A 1 7.105 0.883 2.257 1.00 41.41 N ATOM 0 H1 ARG A 1 1.752 -3.239 1.992 1.00 3.25 H new ATOM 0 H2 ARG A 1 0.588 -4.060 1.067 1.00 3.25 H new ATOM 0 H3 ARG A 1 1.729 -4.937 1.969 1.00 3.25 H new ATOM 0 HA ARG A 1 2.305 -3.160 -0.305 1.00 74.21 H new ATOM 0 HB2 ARG A 1 3.952 -4.316 1.807 1.00 24.25 H new ATOM 0 HB3 ARG A 1 4.454 -4.919 0.239 1.00 24.25 H new ATOM 0 HG2 ARG A 1 5.610 -3.019 -0.049 1.00 33.23 H new ATOM 0 HG3 ARG A 1 4.086 -2.163 -0.170 1.00 33.23 H new ATOM 0 HD2 ARG A 1 4.063 -1.695 2.208 1.00 45.24 H new ATOM 0 HD3 ARG A 1 5.417 -2.771 2.494 1.00 45.24 H new ATOM 0 HE ARG A 1 6.325 -0.841 0.642 1.00 22.42 H new ATOM 0 HH11 ARG A 1 5.093 -0.976 3.948 1.00 14.31 H new ATOM 0 HH12 ARG A 1 6.008 0.442 4.470 1.00 14.31 H new ATOM 0 HH21 ARG A 1 7.499 0.979 1.321 1.00 41.41 H new ATOM 0 HH22 ARG A 1 7.364 1.543 2.990 1.00 41.41 H new ATOM 25 N MET A 2 1.302 -6.141 -0.221 1.00 31.30 N ATOM 26 CA MET A 2 0.952 -7.324 -0.999 1.00 3.14 C ATOM 27 C MET A 2 0.245 -6.934 -2.292 1.00 32.23 C ATOM 28 O MET A 2 0.088 -7.754 -3.197 1.00 74.43 O ATOM 29 CB MET A 2 0.059 -8.255 -0.177 1.00 3.41 C ATOM 30 CG MET A 2 0.319 -9.731 -0.436 1.00 55.14 C ATOM 31 SD MET A 2 -0.650 -10.806 0.640 1.00 11.11 S ATOM 32 CE MET A 2 0.591 -11.297 1.834 1.00 21.10 C ATOM 0 H MET A 2 0.797 -6.051 0.661 1.00 31.30 H new ATOM 0 HA MET A 2 1.874 -7.847 -1.253 1.00 3.14 H new ATOM 0 HB2 MET A 2 0.210 -8.048 0.882 1.00 3.41 H new ATOM 0 HB3 MET A 2 -0.985 -8.034 -0.399 1.00 3.41 H new ATOM 0 HG2 MET A 2 0.087 -9.960 -1.476 1.00 55.14 H new ATOM 0 HG3 MET A 2 1.379 -9.940 -0.293 1.00 55.14 H new ATOM 0 HE1 MET A 2 0.144 -11.966 2.569 1.00 21.10 H new ATOM 0 HE2 MET A 2 1.405 -11.811 1.323 1.00 21.10 H new ATOM 0 HE3 MET A 2 0.981 -10.413 2.338 1.00 21.10 H new ATOM 42 N LEU A 3 -0.179 -5.678 -2.375 1.00 22.31 N ATOM 43 CA LEU A 3 -0.871 -5.179 -3.558 1.00 71.35 C ATOM 44 C LEU A 3 0.067 -4.342 -4.423 1.00 74.20 C ATOM 45 O LEU A 3 -0.274 -3.973 -5.548 1.00 2.13 O ATOM 46 CB LEU A 3 -2.086 -4.345 -3.150 1.00 44.15 C ATOM 47 CG LEU A 3 -3.437 -5.061 -3.198 1.00 5.43 C ATOM 48 CD1 LEU A 3 -3.959 -5.310 -1.791 1.00 2.01 C ATOM 49 CD2 LEU A 3 -4.441 -4.251 -4.005 1.00 15.10 C ATOM 0 H LEU A 3 -0.056 -4.986 -1.636 1.00 22.31 H new ATOM 0 HA LEU A 3 -1.207 -6.037 -4.141 1.00 71.35 H new ATOM 0 HB2 LEU A 3 -1.927 -3.979 -2.136 1.00 44.15 H new ATOM 0 HB3 LEU A 3 -2.137 -3.471 -3.800 1.00 44.15 H new ATOM 0 HG LEU A 3 -3.299 -6.025 -3.689 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -4.921 -5.820 -1.845 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -3.249 -5.931 -1.244 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -4.082 -4.358 -1.275 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -5.396 -4.775 -4.029 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -4.575 -3.273 -3.543 1.00 15.10 H new ATOM 0 HD23 LEU A 3 -4.072 -4.124 -5.023 1.00 15.10 H new ATOM 61 N LEU A 4 1.248 -4.049 -3.893 1.00 4.24 N ATOM 62 CA LEU A 4 2.237 -3.258 -4.618 1.00 14.15 C ATOM 63 C LEU A 4 3.351 -4.146 -5.165 1.00 1.42 C ATOM 64 O LEU A 4 4.023 -3.792 -6.134 1.00 3.24 O ATOM 65 CB LEU A 4 2.829 -2.184 -3.704 1.00 30.54 C ATOM 66 CG LEU A 4 2.052 -0.869 -3.624 1.00 62.44 C ATOM 67 CD1 LEU A 4 2.169 -0.099 -4.929 1.00 50.14 C ATOM 68 CD2 LEU A 4 0.593 -1.132 -3.285 1.00 3.25 C ATOM 0 H LEU A 4 1.545 -4.347 -2.964 1.00 4.24 H new ATOM 0 HA LEU A 4 1.736 -2.777 -5.458 1.00 14.15 H new ATOM 0 HB2 LEU A 4 2.911 -2.596 -2.698 1.00 30.54 H new ATOM 0 HB3 LEU A 4 3.842 -1.965 -4.043 1.00 30.54 H new ATOM 0 HG LEU A 4 2.484 -0.261 -2.829 1.00 62.44 H new ATOM 0 HD11 LEU A 4 1.610 0.833 -4.853 1.00 50.14 H new ATOM 0 HD12 LEU A 4 3.218 0.122 -5.128 1.00 50.14 H new ATOM 0 HD13 LEU A 4 1.764 -0.700 -5.743 1.00 50.14 H new ATOM 0 HD21 LEU A 4 0.055 -0.185 -3.232 1.00 3.25 H new ATOM 0 HD22 LEU A 4 0.148 -1.760 -4.057 1.00 3.25 H new ATOM 0 HD23 LEU A 4 0.529 -1.640 -2.323 1.00 3.25 H new ATOM 80 N THR A 5 3.538 -5.304 -4.540 1.00 72.32 N ATOM 81 CA THR A 5 4.568 -6.244 -4.964 1.00 1.25 C ATOM 82 C THR A 5 4.224 -6.864 -6.313 1.00 31.42 C ATOM 83 O THR A 5 4.983 -6.771 -7.278 1.00 23.20 O ATOM 84 CB THR A 5 4.764 -7.367 -3.929 1.00 75.33 C ATOM 85 OG1 THR A 5 5.741 -6.975 -2.959 1.00 23.11 O ATOM 86 CG2 THR A 5 5.206 -8.656 -4.607 1.00 41.43 C ATOM 0 H THR A 5 2.989 -5.614 -3.738 1.00 72.32 H new ATOM 0 HA THR A 5 5.495 -5.678 -5.054 1.00 1.25 H new ATOM 0 HB THR A 5 3.810 -7.543 -3.432 1.00 75.33 H new ATOM 0 HG1 THR A 5 5.858 -7.694 -2.304 1.00 23.11 H new ATOM 0 HG21 THR A 5 5.338 -9.435 -3.856 1.00 41.43 H new ATOM 0 HG22 THR A 5 4.447 -8.968 -5.324 1.00 41.43 H new ATOM 0 HG23 THR A 5 6.150 -8.489 -5.126 1.00 41.43 H new ATOM 94 N PRO A 6 3.052 -7.513 -6.385 1.00 1.53 N ATOM 95 CA PRO A 6 2.580 -8.162 -7.612 1.00 21.21 C ATOM 96 C PRO A 6 2.199 -7.153 -8.690 1.00 64.41 C ATOM 97 O PRO A 6 2.220 -7.466 -9.882 1.00 40.14 O ATOM 98 CB PRO A 6 1.347 -8.941 -7.149 1.00 35.44 C ATOM 99 CG PRO A 6 0.867 -8.210 -5.943 1.00 64.23 C ATOM 100 CD PRO A 6 2.098 -7.663 -5.274 1.00 52.34 C ATOM 0 HA PRO A 6 3.350 -8.786 -8.066 1.00 21.21 H new ATOM 0 HB2 PRO A 6 0.582 -8.969 -7.925 1.00 35.44 H new ATOM 0 HB3 PRO A 6 1.598 -9.975 -6.911 1.00 35.44 H new ATOM 0 HG2 PRO A 6 0.184 -7.407 -6.219 1.00 64.23 H new ATOM 0 HG3 PRO A 6 0.322 -8.876 -5.274 1.00 64.23 H new ATOM 0 HD2 PRO A 6 1.899 -6.710 -4.784 1.00 52.34 H new ATOM 0 HD3 PRO A 6 2.475 -8.342 -4.509 1.00 52.34 H new ATOM 108 N LEU A 7 1.853 -5.943 -8.266 1.00 21.35 N ATOM 109 CA LEU A 7 1.469 -4.887 -9.197 1.00 72.14 C ATOM 110 C LEU A 7 2.699 -4.201 -9.781 1.00 45.14 C ATOM 111 O LEU A 7 2.670 -3.704 -10.906 1.00 51.41 O ATOM 112 CB LEU A 7 0.582 -3.859 -8.494 1.00 50.45 C ATOM 113 CG LEU A 7 -0.914 -4.173 -8.461 1.00 14.24 C ATOM 114 CD1 LEU A 7 -1.534 -3.965 -9.834 1.00 34.12 C ATOM 115 CD2 LEU A 7 -1.150 -5.597 -7.978 1.00 4.22 C ATOM 0 H LEU A 7 1.830 -5.668 -7.284 1.00 21.35 H new ATOM 0 HA LEU A 7 0.909 -5.343 -10.014 1.00 72.14 H new ATOM 0 HB2 LEU A 7 0.932 -3.748 -7.468 1.00 50.45 H new ATOM 0 HB3 LEU A 7 0.720 -2.895 -8.984 1.00 50.45 H new ATOM 0 HG LEU A 7 -1.393 -3.489 -7.761 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -2.599 -4.193 -9.791 1.00 34.12 H new ATOM 0 HD12 LEU A 7 -1.397 -2.928 -10.142 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -1.051 -4.624 -10.555 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -2.220 -5.803 -7.961 1.00 4.22 H new ATOM 0 HD22 LEU A 7 -0.657 -6.297 -8.653 1.00 4.22 H new ATOM 0 HD23 LEU A 7 -0.742 -5.713 -6.974 1.00 4.22 H new ATOM 127 N ALA A 8 3.780 -4.177 -9.008 1.00 64.32 N ATOM 128 CA ALA A 8 5.022 -3.556 -9.450 1.00 74.44 C ATOM 129 C ALA A 8 5.766 -4.454 -10.431 1.00 12.33 C ATOM 130 O ALA A 8 6.911 -4.839 -10.192 1.00 64.31 O ATOM 131 CB ALA A 8 5.904 -3.232 -8.253 1.00 52.52 C ATOM 0 H ALA A 8 3.820 -4.581 -8.072 1.00 64.32 H new ATOM 0 HA ALA A 8 4.773 -2.629 -9.966 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.829 -2.769 -8.597 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.379 -2.545 -7.589 1.00 52.52 H new ATOM 0 HB3 ALA A 8 6.137 -4.150 -7.714 1.00 52.52 H new ATOM 137 N LYS A 9 5.110 -4.786 -11.537 1.00 54.43 N ATOM 138 CA LYS A 9 5.709 -5.639 -12.557 1.00 4.02 C ATOM 139 C LYS A 9 4.756 -5.835 -13.731 1.00 20.15 C ATOM 140 O LYS A 9 5.140 -5.667 -14.890 1.00 15.54 O ATOM 141 CB LYS A 9 6.086 -6.996 -11.959 1.00 2.30 C ATOM 142 CG LYS A 9 6.492 -8.027 -12.999 1.00 2.15 C ATOM 143 CD LYS A 9 5.380 -9.031 -13.253 1.00 3.21 C ATOM 144 CE LYS A 9 5.727 -10.401 -12.693 1.00 31.04 C ATOM 145 NZ LYS A 9 5.253 -10.565 -11.292 1.00 51.11 N ATOM 0 H LYS A 9 4.162 -4.477 -11.751 1.00 54.43 H new ATOM 0 HA LYS A 9 6.610 -5.147 -12.923 1.00 4.02 H new ATOM 0 HB2 LYS A 9 6.907 -6.858 -11.256 1.00 2.30 H new ATOM 0 HB3 LYS A 9 5.240 -7.380 -11.389 1.00 2.30 H new ATOM 0 HG2 LYS A 9 6.749 -7.523 -13.931 1.00 2.15 H new ATOM 0 HG3 LYS A 9 7.387 -8.551 -12.663 1.00 2.15 H new ATOM 0 HD2 LYS A 9 4.456 -8.674 -12.798 1.00 3.21 H new ATOM 0 HD3 LYS A 9 5.198 -9.110 -14.325 1.00 3.21 H new ATOM 0 HE2 LYS A 9 5.281 -11.173 -13.320 1.00 31.04 H new ATOM 0 HE3 LYS A 9 6.807 -10.545 -12.730 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 5.509 -11.512 -10.947 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 5.698 -9.845 -10.688 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 4.220 -10.453 -11.260 1.00 51.11 H new ATOM 159 N ILE A 10 3.513 -6.191 -13.425 1.00 15.11 N ATOM 160 CA ILE A 10 2.505 -6.407 -14.456 1.00 22.21 C ATOM 161 C ILE A 10 2.201 -5.115 -15.208 1.00 11.20 C ATOM 162 O ILE A 10 1.572 -5.135 -16.266 1.00 24.21 O ATOM 163 CB ILE A 10 1.197 -6.958 -13.858 1.00 31.23 C ATOM 164 CG1 ILE A 10 0.654 -6.001 -12.795 1.00 14.42 C ATOM 165 CG2 ILE A 10 1.428 -8.341 -13.265 1.00 53.45 C ATOM 166 CD1 ILE A 10 -0.324 -6.651 -11.841 1.00 5.43 C ATOM 0 H ILE A 10 3.180 -6.336 -12.472 1.00 15.11 H new ATOM 0 HA ILE A 10 2.916 -7.141 -15.149 1.00 22.21 H new ATOM 0 HB ILE A 10 0.458 -7.044 -14.654 1.00 31.23 H new ATOM 0 HG12 ILE A 10 1.488 -5.592 -12.225 1.00 14.42 H new ATOM 0 HG13 ILE A 10 0.164 -5.162 -13.289 1.00 14.42 H new ATOM 0 HG21 ILE A 10 0.495 -8.718 -12.846 1.00 53.45 H new ATOM 0 HG22 ILE A 10 1.775 -9.018 -14.045 1.00 53.45 H new ATOM 0 HG23 ILE A 10 2.180 -8.279 -12.478 1.00 53.45 H new ATOM 0 HD11 ILE A 10 -0.668 -5.915 -11.115 1.00 5.43 H new ATOM 0 HD12 ILE A 10 -1.177 -7.035 -12.400 1.00 5.43 H new ATOM 0 HD13 ILE A 10 0.168 -7.472 -11.320 1.00 5.43 H new ATOM 178 N ILE A 11 2.654 -3.995 -14.655 1.00 45.23 N ATOM 179 CA ILE A 11 2.433 -2.695 -15.275 1.00 65.15 C ATOM 180 C ILE A 11 3.018 -2.650 -16.682 1.00 2.31 C ATOM 181 O ILE A 11 2.645 -1.803 -17.494 1.00 14.04 O ATOM 182 CB ILE A 11 3.053 -1.560 -14.438 1.00 11.33 C ATOM 183 CG1 ILE A 11 4.540 -1.826 -14.197 1.00 72.33 C ATOM 184 CG2 ILE A 11 2.314 -1.413 -13.116 1.00 10.44 C ATOM 185 CD1 ILE A 11 5.109 -1.058 -13.025 1.00 14.32 C ATOM 0 H ILE A 11 3.176 -3.962 -13.779 1.00 45.23 H new ATOM 0 HA ILE A 11 1.354 -2.550 -15.328 1.00 65.15 H new ATOM 0 HB ILE A 11 2.957 -0.626 -14.992 1.00 11.33 H new ATOM 0 HG12 ILE A 11 4.687 -2.893 -14.028 1.00 72.33 H new ATOM 0 HG13 ILE A 11 5.098 -1.566 -15.097 1.00 72.33 H new ATOM 0 HG21 ILE A 11 2.763 -0.607 -12.536 1.00 10.44 H new ATOM 0 HG22 ILE A 11 1.267 -1.181 -13.309 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.382 -2.345 -12.556 1.00 10.44 H new ATOM 0 HD11 ILE A 11 6.167 -1.296 -12.913 1.00 14.32 H new ATOM 0 HD12 ILE A 11 4.994 0.012 -13.200 1.00 14.32 H new ATOM 0 HD13 ILE A 11 4.577 -1.336 -12.115 1.00 14.32 H new ATOM 197 N ALA A 12 3.936 -3.569 -16.966 1.00 34.21 N ATOM 198 CA ALA A 12 4.570 -3.638 -18.276 1.00 21.10 C ATOM 199 C ALA A 12 4.970 -5.068 -18.618 1.00 61.51 C ATOM 200 O ALA A 12 4.869 -5.495 -19.769 1.00 63.12 O ATOM 201 CB ALA A 12 5.784 -2.722 -18.324 1.00 72.21 C ATOM 0 H ALA A 12 4.257 -4.276 -16.305 1.00 34.21 H new ATOM 0 HA ALA A 12 3.847 -3.304 -19.020 1.00 21.10 H new ATOM 0 HB1 ALA A 12 6.248 -2.784 -19.309 1.00 72.21 H new ATOM 0 HB2 ALA A 12 5.473 -1.695 -18.133 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.503 -3.030 -17.565 1.00 72.21 H new