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+ -167:sc= 0.341 (180deg=0.269) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.006) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.629 55.108 39.997 1.00 0.00 N ATOM 2 CA ARG A 1 32.455 54.042 40.532 1.00 0.00 C ATOM 3 C ARG A 1 33.869 54.050 39.972 1.00 0.00 C ATOM 4 O ARG A 1 34.174 54.747 38.998 1.00 0.00 O ATOM 5 CB ARG A 1 31.766 52.720 40.238 1.00 0.00 C ATOM 6 CG ARG A 1 30.664 52.362 41.237 1.00 0.00 C ATOM 7 CD ARG A 1 29.821 51.189 40.730 1.00 0.00 C ATOM 8 NE ARG A 1 30.688 50.034 40.524 1.00 0.00 N ATOM 9 CZ ARG A 1 30.333 48.872 39.967 1.00 0.00 C ATOM 10 NH1 ARG A 1 29.091 48.534 39.587 1.00 0.00 N ATOM 11 NH2 ARG A 1 31.214 47.874 39.770 1.00 0.00 N ATOM 0 H1 ARG A 1 30.762 55.193 40.564 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.154 56.005 40.031 1.00 0.00 H new ATOM 0 H3 ARG A 1 31.378 54.891 39.011 1.00 0.00 H new ATOM 0 HA ARG A 1 32.562 54.192 41.606 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.337 52.759 39.237 1.00 0.00 H new ATOM 0 HB3 ARG A 1 32.512 51.925 40.234 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.109 52.105 42.198 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.024 53.229 41.404 1.00 0.00 H new ATOM 0 HD2 ARG A 1 29.039 50.949 41.450 1.00 0.00 H new ATOM 0 HD3 ARG A 1 29.324 51.458 39.798 1.00 0.00 H new ATOM 0 HE ARG A 1 31.656 50.121 40.834 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.322 49.191 39.716 1.00 0.00 H new ATOM 0 HH12 ARG A 1 28.917 47.620 39.169 1.00 0.00 H new ATOM 0 HH21 ARG A 1 32.188 47.991 40.049 1.00 0.00 H new ATOM 0 HH22 ARG A 1 30.908 47.000 39.342 1.00 0.00 H new ATOM 25 N VAL A 2 34.783 53.303 40.602 1.00 0.00 N ATOM 26 CA VAL A 2 36.118 53.157 40.071 1.00 0.00 C ATOM 27 C VAL A 2 36.340 51.649 40.034 1.00 0.00 C ATOM 28 O VAL A 2 35.761 50.951 40.854 1.00 0.00 O ATOM 29 CB VAL A 2 37.198 53.893 40.845 1.00 0.00 C ATOM 30 CG1 VAL A 2 37.064 55.381 40.530 1.00 0.00 C ATOM 31 CG2 VAL A 2 37.305 53.492 42.314 1.00 0.00 C ATOM 0 H VAL A 2 34.613 52.799 41.472 1.00 0.00 H new ATOM 0 HA VAL A 2 36.196 53.622 39.088 1.00 0.00 H new ATOM 0 HB VAL A 2 38.188 53.584 40.510 1.00 0.00 H new ATOM 0 HG11 VAL A 2 37.828 55.938 41.072 1.00 0.00 H new ATOM 0 HG12 VAL A 2 37.191 55.539 39.459 1.00 0.00 H new ATOM 0 HG13 VAL A 2 36.077 55.730 40.833 1.00 0.00 H new ATOM 0 HG21 VAL A 2 38.100 54.065 42.791 1.00 0.00 H new ATOM 0 HG22 VAL A 2 36.359 53.695 42.817 1.00 0.00 H new ATOM 0 HG23 VAL A 2 37.532 52.428 42.385 1.00 0.00 H new ATOM 41 N ARG A 3 37.142 51.231 39.049 1.00 0.00 N ATOM 42 CA ARG A 3 37.687 49.894 38.890 1.00 0.00 C ATOM 43 C ARG A 3 39.155 50.058 38.529 1.00 0.00 C ATOM 44 O ARG A 3 39.627 51.187 38.470 1.00 0.00 O ATOM 45 CB ARG A 3 36.906 49.009 37.925 1.00 0.00 C ATOM 46 CG ARG A 3 35.437 48.668 38.161 1.00 0.00 C ATOM 47 CD ARG A 3 34.817 47.796 37.070 1.00 0.00 C ATOM 48 NE ARG A 3 35.312 46.417 37.129 1.00 0.00 N ATOM 49 CZ ARG A 3 35.202 45.568 36.105 1.00 0.00 C ATOM 50 NH1 ARG A 3 34.588 45.864 34.945 1.00 0.00 N ATOM 51 NH2 ARG A 3 35.714 44.323 36.169 1.00 0.00 N ATOM 0 H ARG A 3 37.441 51.859 38.303 1.00 0.00 H new ATOM 0 HA ARG A 3 37.591 49.343 39.826 1.00 0.00 H new ATOM 0 HB2 ARG A 3 36.967 49.480 36.944 1.00 0.00 H new ATOM 0 HB3 ARG A 3 37.443 48.063 37.858 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.343 48.155 39.118 1.00 0.00 H new ATOM 0 HG3 ARG A 3 34.868 49.594 38.238 1.00 0.00 H new ATOM 0 HD2 ARG A 3 33.732 47.798 37.176 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.043 48.222 36.092 1.00 0.00 H new ATOM 0 HE ARG A 3 35.758 46.094 37.987 1.00 0.00 H new ATOM 0 HH11 ARG A 3 34.171 46.785 34.809 1.00 0.00 H new ATOM 0 HH12 ARG A 3 34.539 45.167 34.201 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.197 44.013 37.012 1.00 0.00 H new ATOM 0 HH22 ARG A 3 35.618 43.691 35.374 1.00 0.00 H new ATOM 65 N THR A 4 39.924 48.974 38.384 1.00 0.00 N ATOM 66 CA THR A 4 41.323 49.038 38.005 1.00 0.00 C ATOM 67 C THR A 4 41.640 48.201 36.766 1.00 0.00 C ATOM 68 O THR A 4 41.225 47.076 36.504 1.00 0.00 O ATOM 69 CB THR A 4 42.348 48.661 39.069 1.00 0.00 C ATOM 70 OG1 THR A 4 43.685 48.757 38.636 1.00 0.00 O ATOM 71 CG2 THR A 4 41.989 47.253 39.530 1.00 0.00 C ATOM 0 H THR A 4 39.582 48.024 38.529 1.00 0.00 H new ATOM 0 HA THR A 4 41.431 50.106 37.816 1.00 0.00 H new ATOM 0 HB THR A 4 42.299 49.374 39.892 1.00 0.00 H new ATOM 0 HG1 THR A 4 44.285 48.503 39.368 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.694 46.930 40.296 1.00 0.00 H new ATOM 0 HG22 THR A 4 40.980 47.251 39.942 1.00 0.00 H new ATOM 0 HG23 THR A 4 42.036 46.569 38.682 1.00 0.00 H new ATOM 79 N ARG A 5 42.469 48.689 35.838 1.00 0.00 N ATOM 80 CA ARG A 5 42.865 47.943 34.663 1.00 0.00 C ATOM 81 C ARG A 5 44.370 47.989 34.493 1.00 0.00 C ATOM 82 O ARG A 5 44.908 48.972 33.988 1.00 0.00 O ATOM 83 CB ARG A 5 42.088 48.368 33.415 1.00 0.00 C ATOM 84 CG ARG A 5 42.616 47.845 32.081 1.00 0.00 C ATOM 85 CD ARG A 5 41.579 48.021 30.969 1.00 0.00 C ATOM 86 NE ARG A 5 42.102 47.793 29.622 1.00 0.00 N ATOM 87 CZ ARG A 5 42.706 48.681 28.824 1.00 0.00 C ATOM 88 NH1 ARG A 5 43.073 49.903 29.224 1.00 0.00 N ATOM 89 NH2 ARG A 5 42.872 48.395 27.524 1.00 0.00 N ATOM 0 H ARG A 5 42.881 49.620 35.891 1.00 0.00 H new ATOM 0 HA ARG A 5 42.596 46.897 34.810 1.00 0.00 H new ATOM 0 HB2 ARG A 5 41.055 48.040 33.527 1.00 0.00 H new ATOM 0 HB3 ARG A 5 42.074 49.457 33.375 1.00 0.00 H new ATOM 0 HG2 ARG A 5 43.531 48.375 31.816 1.00 0.00 H new ATOM 0 HG3 ARG A 5 42.875 46.791 32.177 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.752 47.334 31.147 1.00 0.00 H new ATOM 0 HD3 ARG A 5 41.172 49.031 31.023 1.00 0.00 H new ATOM 0 HE ARG A 5 41.994 46.850 29.249 1.00 0.00 H new ATOM 0 HH11 ARG A 5 42.895 50.200 30.183 1.00 0.00 H new ATOM 0 HH12 ARG A 5 43.531 50.538 28.570 1.00 0.00 H new ATOM 0 HH21 ARG A 5 42.539 47.506 27.151 1.00 0.00 H new ATOM 0 HH22 ARG A 5 43.331 49.066 26.909 1.00 0.00 H new ATOM 103 N LYS A 6 45.017 46.918 34.951 1.00 0.00 N ATOM 104 CA LYS A 6 46.443 46.674 34.856 1.00 0.00 C ATOM 105 C LYS A 6 47.220 47.960 35.091 1.00 0.00 C ATOM 106 O LYS A 6 47.845 48.510 34.187 1.00 0.00 O ATOM 107 CB LYS A 6 46.844 46.064 33.513 1.00 0.00 C ATOM 108 CG LYS A 6 46.012 44.818 33.195 1.00 0.00 C ATOM 109 CD LYS A 6 46.613 44.005 32.049 1.00 0.00 C ATOM 110 CE LYS A 6 45.715 42.891 31.530 1.00 0.00 C ATOM 111 NZ LYS A 6 45.210 41.976 32.567 1.00 0.00 N ATOM 0 H LYS A 6 44.526 46.159 35.424 1.00 0.00 H new ATOM 0 HA LYS A 6 46.691 45.950 35.632 1.00 0.00 H new ATOM 0 HB2 LYS A 6 46.713 46.803 32.722 1.00 0.00 H new ATOM 0 HB3 LYS A 6 47.902 45.802 33.532 1.00 0.00 H new ATOM 0 HG2 LYS A 6 45.941 44.193 34.085 1.00 0.00 H new ATOM 0 HG3 LYS A 6 44.997 45.117 32.934 1.00 0.00 H new ATOM 0 HD2 LYS A 6 46.848 44.679 31.225 1.00 0.00 H new ATOM 0 HD3 LYS A 6 47.555 43.570 32.383 1.00 0.00 H new ATOM 0 HE2 LYS A 6 44.865 43.338 31.014 1.00 0.00 H new ATOM 0 HE3 LYS A 6 46.268 42.311 30.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 44.651 41.221 32.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 46.012 41.556 33.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 44.611 42.503 33.233 1.00 0.00 H new ATOM 125 N GLY A 7 47.042 48.500 36.292 1.00 0.00 N ATOM 126 CA GLY A 7 47.914 49.521 36.856 1.00 0.00 C ATOM 127 C GLY A 7 47.391 50.926 36.609 1.00 0.00 C ATOM 128 O GLY A 7 48.108 51.875 36.916 1.00 0.00 O ATOM 0 H GLY A 7 46.275 48.235 36.910 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.016 49.357 37.929 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.910 49.425 36.423 1.00 0.00 H new ATOM 132 N ARG A 8 46.179 51.169 36.107 1.00 0.00 N ATOM 133 CA ARG A 8 45.479 52.433 36.009 1.00 0.00 C ATOM 134 C ARG A 8 44.023 52.300 36.420 1.00 0.00 C ATOM 135 O ARG A 8 43.351 51.291 36.223 1.00 0.00 O ATOM 136 CB ARG A 8 45.592 52.934 34.571 1.00 0.00 C ATOM 137 CG ARG A 8 46.989 53.416 34.171 1.00 0.00 C ATOM 138 CD ARG A 8 46.868 54.172 32.857 1.00 0.00 C ATOM 139 NE ARG A 8 48.188 54.735 32.569 1.00 0.00 N ATOM 140 CZ ARG A 8 49.291 54.068 32.203 1.00 0.00 C ATOM 141 NH1 ARG A 8 49.252 52.738 32.039 1.00 0.00 N ATOM 142 NH2 ARG A 8 50.459 54.702 32.026 1.00 0.00 N ATOM 0 H ARG A 8 45.617 50.408 35.725 1.00 0.00 H new ATOM 0 HA ARG A 8 45.934 53.150 36.693 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.292 52.132 33.896 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.885 53.752 34.429 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.405 54.061 34.945 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.667 52.570 34.063 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.549 53.505 32.056 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.120 54.961 32.932 1.00 0.00 H new ATOM 0 HE ARG A 8 48.278 55.747 32.657 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.381 52.231 32.193 1.00 0.00 H new ATOM 0 HH12 ARG A 8 50.094 52.234 31.760 1.00 0.00 H new ATOM 0 HH21 ARG A 8 50.519 55.710 32.170 1.00 0.00 H new ATOM 0 HH22 ARG A 8 51.287 54.176 31.747 1.00 0.00 H new ATOM 156 N ARG A 9 43.521 53.327 37.118 1.00 0.00 N ATOM 157 CA ARG A 9 42.205 53.419 37.712 1.00 0.00 C ATOM 158 C ARG A 9 41.221 54.001 36.711 1.00 0.00 C ATOM 159 O ARG A 9 41.304 55.187 36.420 1.00 0.00 O ATOM 160 CB ARG A 9 42.349 54.193 39.018 1.00 0.00 C ATOM 161 CG ARG A 9 41.094 54.323 39.870 1.00 0.00 C ATOM 162 CD ARG A 9 41.182 55.289 41.054 1.00 0.00 C ATOM 163 NE ARG A 9 41.613 56.645 40.734 1.00 0.00 N ATOM 164 CZ ARG A 9 42.325 57.517 41.467 1.00 0.00 C ATOM 165 NH1 ARG A 9 42.721 57.224 42.711 1.00 0.00 N ATOM 166 NH2 ARG A 9 42.536 58.739 40.955 1.00 0.00 N ATOM 0 H ARG A 9 44.072 54.168 37.287 1.00 0.00 H new ATOM 0 HA ARG A 9 41.785 52.445 37.963 1.00 0.00 H new ATOM 0 HB2 ARG A 9 43.121 53.710 39.618 1.00 0.00 H new ATOM 0 HB3 ARG A 9 42.708 55.195 38.783 1.00 0.00 H new ATOM 0 HG2 ARG A 9 40.274 54.642 39.227 1.00 0.00 H new ATOM 0 HG3 ARG A 9 40.834 53.335 40.251 1.00 0.00 H new ATOM 0 HD2 ARG A 9 40.203 55.342 41.530 1.00 0.00 H new ATOM 0 HD3 ARG A 9 41.871 54.872 41.789 1.00 0.00 H new ATOM 0 HE ARG A 9 41.331 56.983 39.814 1.00 0.00 H new ATOM 0 HH11 ARG A 9 42.483 56.322 43.123 1.00 0.00 H new ATOM 0 HH12 ARG A 9 43.261 57.903 43.248 1.00 0.00 H new ATOM 0 HH21 ARG A 9 42.160 58.980 40.038 1.00 0.00 H new ATOM 0 HH22 ARG A 9 43.072 59.428 41.483 1.00 0.00 H new ATOM 180 N ILE A 10 40.393 53.114 36.154 1.00 0.00 N ATOM 181 CA ILE A 10 39.364 53.477 35.202 1.00 0.00 C ATOM 182 C ILE A 10 38.056 53.833 35.890 1.00 0.00 C ATOM 183 O ILE A 10 37.611 53.077 36.747 1.00 0.00 O ATOM 184 CB ILE A 10 39.220 52.321 34.216 1.00 0.00 C ATOM 185 CG1 ILE A 10 38.530 52.869 32.965 1.00 0.00 C ATOM 186 CG2 ILE A 10 38.497 51.106 34.775 1.00 0.00 C ATOM 187 CD1 ILE A 10 38.124 51.838 31.922 1.00 0.00 C ATOM 0 H ILE A 10 40.426 52.115 36.360 1.00 0.00 H new ATOM 0 HA ILE A 10 39.649 54.379 34.661 1.00 0.00 H new ATOM 0 HB ILE A 10 40.215 51.943 33.981 1.00 0.00 H new ATOM 0 HG12 ILE A 10 37.638 53.414 33.275 1.00 0.00 H new ATOM 0 HG13 ILE A 10 39.197 53.591 32.493 1.00 0.00 H new ATOM 0 HG21 ILE A 10 38.439 50.333 34.009 1.00 0.00 H new ATOM 0 HG22 ILE A 10 39.043 50.722 35.637 1.00 0.00 H new ATOM 0 HG23 ILE A 10 37.490 51.390 35.081 1.00 0.00 H new ATOM 0 HD11 ILE A 10 37.645 52.340 31.081 1.00 0.00 H new ATOM 0 HD12 ILE A 10 39.009 51.307 31.571 1.00 0.00 H new ATOM 0 HD13 ILE A 10 37.427 51.127 32.365 1.00 0.00 H new ATOM 199 N ARG A 11 37.387 54.931 35.522 1.00 0.00 N ATOM 200 CA ARG A 11 36.109 55.430 35.989 1.00 0.00 C ATOM 201 C ARG A 11 34.984 54.803 35.191 1.00 0.00 C ATOM 202 O ARG A 11 35.140 54.568 34.000 1.00 0.00 O ATOM 203 CB ARG A 11 36.147 56.957 35.933 1.00 0.00 C ATOM 204 CG ARG A 11 37.311 57.420 36.802 1.00 0.00 C ATOM 205 CD ARG A 11 37.372 58.894 37.210 1.00 0.00 C ATOM 206 NE ARG A 11 36.762 59.145 38.509 1.00 0.00 N ATOM 207 CZ ARG A 11 37.307 58.909 39.707 1.00 0.00 C ATOM 208 NH1 ARG A 11 38.513 58.335 39.861 1.00 0.00 N ATOM 209 NH2 ARG A 11 36.683 59.346 40.809 1.00 0.00 N ATOM 0 H ARG A 11 37.778 55.551 34.813 1.00 0.00 H new ATOM 0 HA ARG A 11 35.917 55.148 37.024 1.00 0.00 H new ATOM 0 HB2 ARG A 11 36.275 57.300 34.906 1.00 0.00 H new ATOM 0 HB3 ARG A 11 35.208 57.377 36.294 1.00 0.00 H new ATOM 0 HG2 ARG A 11 37.303 56.823 37.714 1.00 0.00 H new ATOM 0 HG3 ARG A 11 38.235 57.183 36.274 1.00 0.00 H new ATOM 0 HD2 ARG A 11 38.413 59.217 37.234 1.00 0.00 H new ATOM 0 HD3 ARG A 11 36.868 59.497 36.454 1.00 0.00 H new ATOM 0 HE ARG A 11 35.822 59.542 38.504 1.00 0.00 H new ATOM 0 HH11 ARG A 11 39.055 58.059 39.042 1.00 0.00 H new ATOM 0 HH12 ARG A 11 38.886 58.176 40.797 1.00 0.00 H new ATOM 0 HH21 ARG A 11 35.802 59.853 40.729 1.00 0.00 H new ATOM 0 HH22 ARG A 11 37.089 59.172 41.728 1.00 0.00 H new ATOM 223 N ILE A 12 33.877 54.569 35.906 1.00 0.00 N ATOM 224 CA ILE A 12 32.629 54.162 35.311 1.00 0.00 C ATOM 225 C ILE A 12 31.496 54.862 36.059 1.00 0.00 C ATOM 226 O ILE A 12 30.970 54.347 37.045 1.00 0.00 O ATOM 227 CB ILE A 12 32.409 52.654 35.213 1.00 0.00 C ATOM 228 CG1 ILE A 12 32.859 51.928 36.480 1.00 0.00 C ATOM 229 CG2 ILE A 12 33.011 51.973 33.991 1.00 0.00 C ATOM 230 CD1 ILE A 12 32.087 50.665 36.843 1.00 0.00 C ATOM 0 H ILE A 12 33.837 54.662 36.921 1.00 0.00 H new ATOM 0 HA ILE A 12 32.654 54.470 34.266 1.00 0.00 H new ATOM 0 HB ILE A 12 31.329 52.570 35.095 1.00 0.00 H new ATOM 0 HG12 ILE A 12 33.911 51.666 36.369 1.00 0.00 H new ATOM 0 HG13 ILE A 12 32.790 52.624 37.316 1.00 0.00 H new ATOM 0 HG21 ILE A 12 32.794 50.905 34.025 1.00 0.00 H new ATOM 0 HG22 ILE A 12 32.580 52.402 33.086 1.00 0.00 H new ATOM 0 HG23 ILE A 12 34.091 52.123 33.986 1.00 0.00 H new ATOM 0 HD11 ILE A 12 32.497 50.239 37.759 1.00 0.00 H new ATOM 0 HD12 ILE A 12 31.036 50.912 36.996 1.00 0.00 H new ATOM 0 HD13 ILE A 12 32.175 49.940 36.034 1.00 0.00 H new