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+ 174:sc= 0.444 (180deg=0.424) 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 41.029 58.738 45.797 1.00 0.00 N ATOM 2 CA ARG A 1 41.594 57.405 45.884 1.00 0.00 C ATOM 3 C ARG A 1 42.244 57.079 44.553 1.00 0.00 C ATOM 4 O ARG A 1 42.180 57.862 43.611 1.00 0.00 O ATOM 5 CB ARG A 1 40.509 56.414 46.324 1.00 0.00 C ATOM 6 CG ARG A 1 40.152 56.473 47.811 1.00 0.00 C ATOM 7 CD ARG A 1 39.199 55.336 48.176 1.00 0.00 C ATOM 8 NE ARG A 1 39.167 55.117 49.625 1.00 0.00 N ATOM 9 CZ ARG A 1 38.433 55.810 50.503 1.00 0.00 C ATOM 10 NH1 ARG A 1 37.648 56.834 50.148 1.00 0.00 N ATOM 11 NH2 ARG A 1 38.575 55.612 51.825 1.00 0.00 N ATOM 0 H1 ARG A 1 40.490 58.944 46.662 1.00 0.00 H new ATOM 0 H2 ARG A 1 41.795 59.434 45.692 1.00 0.00 H new ATOM 0 H3 ARG A 1 40.396 58.794 44.974 1.00 0.00 H new ATOM 0 HA ARG A 1 42.373 57.337 46.643 1.00 0.00 H new ATOM 0 HB2 ARG A 1 39.608 56.601 45.740 1.00 0.00 H new ATOM 0 HB3 ARG A 1 40.840 55.404 46.084 1.00 0.00 H new ATOM 0 HG2 ARG A 1 41.059 56.403 48.412 1.00 0.00 H new ATOM 0 HG3 ARG A 1 39.689 57.432 48.043 1.00 0.00 H new ATOM 0 HD2 ARG A 1 38.196 55.569 47.818 1.00 0.00 H new ATOM 0 HD3 ARG A 1 39.511 54.420 47.674 1.00 0.00 H new ATOM 0 HE ARG A 1 39.756 54.371 49.996 1.00 0.00 H new ATOM 0 HH11 ARG A 1 37.590 57.117 49.170 1.00 0.00 H new ATOM 0 HH12 ARG A 1 37.107 57.331 50.856 1.00 0.00 H new ATOM 0 HH21 ARG A 1 39.248 54.927 52.169 1.00 0.00 H new ATOM 0 HH22 ARG A 1 38.010 56.147 52.484 1.00 0.00 H new ATOM 25 N VAL A 2 42.851 55.891 44.459 1.00 0.00 N ATOM 26 CA VAL A 2 43.550 55.360 43.312 1.00 0.00 C ATOM 27 C VAL A 2 43.192 53.882 43.129 1.00 0.00 C ATOM 28 O VAL A 2 42.840 53.252 44.114 1.00 0.00 O ATOM 29 CB VAL A 2 45.062 55.564 43.301 1.00 0.00 C ATOM 30 CG1 VAL A 2 45.456 57.014 43.536 1.00 0.00 C ATOM 31 CG2 VAL A 2 45.866 54.839 44.375 1.00 0.00 C ATOM 0 H VAL A 2 42.860 55.240 45.244 1.00 0.00 H new ATOM 0 HA VAL A 2 43.203 55.949 42.463 1.00 0.00 H new ATOM 0 HB VAL A 2 45.296 55.171 42.312 1.00 0.00 H new ATOM 0 HG11 VAL A 2 46.542 57.103 43.518 1.00 0.00 H new ATOM 0 HG12 VAL A 2 45.028 57.639 42.752 1.00 0.00 H new ATOM 0 HG13 VAL A 2 45.081 57.340 44.506 1.00 0.00 H new ATOM 0 HG21 VAL A 2 46.925 55.069 44.254 1.00 0.00 H new ATOM 0 HG22 VAL A 2 45.534 55.165 45.361 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.715 53.764 44.279 1.00 0.00 H new ATOM 41 N ARG A 3 43.382 53.251 41.961 1.00 0.00 N ATOM 42 CA ARG A 3 43.416 51.810 41.802 1.00 0.00 C ATOM 43 C ARG A 3 44.487 51.392 40.803 1.00 0.00 C ATOM 44 O ARG A 3 44.886 52.088 39.866 1.00 0.00 O ATOM 45 CB ARG A 3 42.047 51.320 41.342 1.00 0.00 C ATOM 46 CG ARG A 3 41.044 51.270 42.494 1.00 0.00 C ATOM 47 CD ARG A 3 39.656 50.849 41.990 1.00 0.00 C ATOM 48 NE ARG A 3 39.615 49.486 41.466 1.00 0.00 N ATOM 49 CZ ARG A 3 38.983 48.456 42.059 1.00 0.00 C ATOM 50 NH1 ARG A 3 38.386 48.532 43.252 1.00 0.00 N ATOM 51 NH2 ARG A 3 38.914 47.265 41.453 1.00 0.00 N ATOM 0 H ARG A 3 43.519 53.753 41.084 1.00 0.00 H new ATOM 0 HA ARG A 3 43.663 51.359 42.763 1.00 0.00 H new ATOM 0 HB2 ARG A 3 41.669 51.979 40.560 1.00 0.00 H new ATOM 0 HB3 ARG A 3 42.145 50.327 40.903 1.00 0.00 H new ATOM 0 HG2 ARG A 3 41.389 50.567 43.252 1.00 0.00 H new ATOM 0 HG3 ARG A 3 40.982 52.248 42.971 1.00 0.00 H new ATOM 0 HD2 ARG A 3 38.939 50.938 42.807 1.00 0.00 H new ATOM 0 HD3 ARG A 3 39.337 51.540 41.209 1.00 0.00 H new ATOM 0 HE ARG A 3 40.100 49.302 40.588 1.00 0.00 H new ATOM 0 HH11 ARG A 3 38.392 49.410 43.770 1.00 0.00 H new ATOM 0 HH12 ARG A 3 37.924 47.712 43.644 1.00 0.00 H new ATOM 0 HH21 ARG A 3 39.342 47.134 40.536 1.00 0.00 H new ATOM 0 HH22 ARG A 3 38.434 46.489 41.908 1.00 0.00 H new ATOM 65 N THR A 4 45.026 50.201 41.050 1.00 0.00 N ATOM 66 CA THR A 4 45.676 49.415 40.027 1.00 0.00 C ATOM 67 C THR A 4 44.594 48.710 39.218 1.00 0.00 C ATOM 68 O THR A 4 43.705 48.038 39.722 1.00 0.00 O ATOM 69 CB THR A 4 46.615 48.313 40.517 1.00 0.00 C ATOM 70 OG1 THR A 4 47.342 48.720 41.654 1.00 0.00 O ATOM 71 CG2 THR A 4 47.642 47.920 39.457 1.00 0.00 C ATOM 0 H THR A 4 45.020 49.760 41.970 1.00 0.00 H new ATOM 0 HA THR A 4 46.285 50.128 39.472 1.00 0.00 H new ATOM 0 HB THR A 4 45.969 47.466 40.751 1.00 0.00 H new ATOM 0 HG1 THR A 4 47.931 47.992 41.943 1.00 0.00 H new ATOM 0 HG21 THR A 4 48.287 47.134 39.849 1.00 0.00 H new ATOM 0 HG22 THR A 4 47.127 47.556 38.568 1.00 0.00 H new ATOM 0 HG23 THR A 4 48.246 48.789 39.196 1.00 0.00 H new ATOM 79 N ARG A 5 44.713 48.716 37.884 1.00 0.00 N ATOM 80 CA ARG A 5 43.741 48.198 36.945 1.00 0.00 C ATOM 81 C ARG A 5 44.437 47.863 35.636 1.00 0.00 C ATOM 82 O ARG A 5 45.012 48.791 35.069 1.00 0.00 O ATOM 83 CB ARG A 5 42.697 49.295 36.749 1.00 0.00 C ATOM 84 CG ARG A 5 41.847 49.050 35.512 1.00 0.00 C ATOM 85 CD ARG A 5 40.792 50.118 35.249 1.00 0.00 C ATOM 86 NE ARG A 5 41.296 51.075 34.275 1.00 0.00 N ATOM 87 CZ ARG A 5 40.520 51.770 33.431 1.00 0.00 C ATOM 88 NH1 ARG A 5 39.257 51.988 33.812 1.00 0.00 N ATOM 89 NH2 ARG A 5 41.063 52.414 32.378 1.00 0.00 N ATOM 0 H ARG A 5 45.534 49.104 37.420 1.00 0.00 H new ATOM 0 HA ARG A 5 43.266 47.286 37.308 1.00 0.00 H new ATOM 0 HB2 ARG A 5 42.054 49.346 37.628 1.00 0.00 H new ATOM 0 HB3 ARG A 5 43.196 50.260 36.662 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.502 48.983 34.644 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.351 48.084 35.613 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.877 49.656 34.879 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.538 50.629 36.178 1.00 0.00 H new ATOM 0 HE ARG A 5 42.304 51.227 34.232 1.00 0.00 H new ATOM 0 HH11 ARG A 5 38.926 51.631 34.708 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.625 52.512 33.206 1.00 0.00 H new ATOM 0 HH21 ARG A 5 42.070 52.374 32.220 1.00 0.00 H new ATOM 0 HH22 ARG A 5 40.467 52.941 31.740 1.00 0.00 H new ATOM 103 N LYS A 6 44.262 46.672 35.035 1.00 0.00 N ATOM 104 CA LYS A 6 44.764 46.224 33.750 1.00 0.00 C ATOM 105 C LYS A 6 46.246 46.530 33.612 1.00 0.00 C ATOM 106 O LYS A 6 46.662 47.088 32.600 1.00 0.00 O ATOM 107 CB LYS A 6 43.871 46.793 32.654 1.00 0.00 C ATOM 108 CG LYS A 6 42.395 46.445 32.616 1.00 0.00 C ATOM 109 CD LYS A 6 41.756 47.082 31.384 1.00 0.00 C ATOM 110 CE LYS A 6 40.254 46.779 31.349 1.00 0.00 C ATOM 111 NZ LYS A 6 39.673 47.232 30.078 1.00 0.00 N ATOM 0 H LYS A 6 43.714 45.942 35.489 1.00 0.00 H new ATOM 0 HA LYS A 6 44.711 45.139 33.657 1.00 0.00 H new ATOM 0 HB2 LYS A 6 43.946 47.879 32.707 1.00 0.00 H new ATOM 0 HB3 LYS A 6 44.299 46.490 31.698 1.00 0.00 H new ATOM 0 HG2 LYS A 6 42.266 45.363 32.588 1.00 0.00 H new ATOM 0 HG3 LYS A 6 41.902 46.802 33.521 1.00 0.00 H new ATOM 0 HD2 LYS A 6 41.916 48.160 31.399 1.00 0.00 H new ATOM 0 HD3 LYS A 6 42.232 46.701 30.481 1.00 0.00 H new ATOM 0 HE2 LYS A 6 40.089 45.709 31.471 1.00 0.00 H new ATOM 0 HE3 LYS A 6 39.756 47.276 32.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 38.655 47.021 30.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 39.815 48.257 29.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 40.137 46.739 29.289 1.00 0.00 H new ATOM 125 N GLY A 7 47.061 46.192 34.607 1.00 0.00 N ATOM 126 CA GLY A 7 48.495 46.396 34.555 1.00 0.00 C ATOM 127 C GLY A 7 48.932 47.847 34.701 1.00 0.00 C ATOM 128 O GLY A 7 50.140 48.083 34.617 1.00 0.00 O ATOM 0 H GLY A 7 46.737 45.766 35.476 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.962 45.808 35.345 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.870 46.010 33.607 1.00 0.00 H new ATOM 132 N ARG A 8 48.076 48.839 34.950 1.00 0.00 N ATOM 133 CA ARG A 8 48.407 50.241 35.161 1.00 0.00 C ATOM 134 C ARG A 8 47.856 50.758 36.481 1.00 0.00 C ATOM 135 O ARG A 8 46.855 50.245 36.998 1.00 0.00 O ATOM 136 CB ARG A 8 47.920 51.168 34.047 1.00 0.00 C ATOM 137 CG ARG A 8 48.555 50.876 32.693 1.00 0.00 C ATOM 138 CD ARG A 8 48.098 51.816 31.578 1.00 0.00 C ATOM 139 NE ARG A 8 49.095 52.402 30.695 1.00 0.00 N ATOM 140 CZ ARG A 8 48.874 53.262 29.691 1.00 0.00 C ATOM 141 NH1 ARG A 8 47.656 53.715 29.383 1.00 0.00 N ATOM 142 NH2 ARG A 8 49.815 53.594 28.799 1.00 0.00 N ATOM 0 H ARG A 8 47.072 48.670 35.013 1.00 0.00 H new ATOM 0 HA ARG A 8 49.497 50.261 35.168 1.00 0.00 H new ATOM 0 HB2 ARG A 8 46.837 51.079 33.958 1.00 0.00 H new ATOM 0 HB3 ARG A 8 48.133 52.200 34.325 1.00 0.00 H new ATOM 0 HG2 ARG A 8 49.639 50.942 32.789 1.00 0.00 H new ATOM 0 HG3 ARG A 8 48.323 49.850 32.408 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.389 51.269 30.956 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.548 52.635 32.043 1.00 0.00 H new ATOM 0 HE ARG A 8 50.064 52.130 30.857 1.00 0.00 H new ATOM 0 HH11 ARG A 8 46.846 53.407 29.921 1.00 0.00 H new ATOM 0 HH12 ARG A 8 47.536 54.369 28.610 1.00 0.00 H new ATOM 0 HH21 ARG A 8 50.748 53.187 28.867 1.00 0.00 H new ATOM 0 HH22 ARG A 8 49.599 54.254 28.052 1.00 0.00 H new ATOM 156 N ARG A 9 48.376 51.845 37.068 1.00 0.00 N ATOM 157 CA ARG A 9 47.729 52.579 38.129 1.00 0.00 C ATOM 158 C ARG A 9 46.855 53.688 37.549 1.00 0.00 C ATOM 159 O ARG A 9 47.279 54.179 36.510 1.00 0.00 O ATOM 160 CB ARG A 9 48.898 53.124 38.942 1.00 0.00 C ATOM 161 CG ARG A 9 48.615 54.123 40.053 1.00 0.00 C ATOM 162 CD ARG A 9 49.920 54.333 40.822 1.00 0.00 C ATOM 163 NE ARG A 9 49.840 55.219 41.979 1.00 0.00 N ATOM 164 CZ ARG A 9 49.399 56.471 42.155 1.00 0.00 C ATOM 165 NH1 ARG A 9 49.092 57.351 41.190 1.00 0.00 N ATOM 166 NH2 ARG A 9 49.174 57.019 43.350 1.00 0.00 N ATOM 0 H ARG A 9 49.280 52.236 36.802 1.00 0.00 H new ATOM 0 HA ARG A 9 47.056 51.976 38.739 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.416 52.274 39.387 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.594 53.593 38.246 1.00 0.00 H new ATOM 0 HG2 ARG A 9 48.257 55.066 39.639 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.835 53.749 40.716 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.283 53.361 41.157 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.665 54.732 40.134 1.00 0.00 H new ATOM 0 HE ARG A 9 50.196 54.794 42.835 1.00 0.00 H new ATOM 0 HH11 ARG A 9 49.188 57.087 40.210 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.763 58.284 41.437 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.338 56.477 44.199 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.838 57.980 43.415 1.00 0.00 H new ATOM 180 N ILE A 10 45.699 54.031 38.119 1.00 0.00 N ATOM 181 CA ILE A 10 44.776 55.065 37.704 1.00 0.00 C ATOM 182 C ILE A 10 44.195 55.791 38.910 1.00 0.00 C ATOM 183 O ILE A 10 43.942 55.224 39.968 1.00 0.00 O ATOM 184 CB ILE A 10 43.630 54.463 36.876 1.00 0.00 C ATOM 185 CG1 ILE A 10 42.723 53.495 37.616 1.00 0.00 C ATOM 186 CG2 ILE A 10 44.088 53.949 35.508 1.00 0.00 C ATOM 187 CD1 ILE A 10 41.376 53.173 36.974 1.00 0.00 C ATOM 0 H ILE A 10 45.365 53.546 38.952 1.00 0.00 H new ATOM 0 HA ILE A 10 45.330 55.778 37.093 1.00 0.00 H new ATOM 0 HB ILE A 10 42.975 55.313 36.682 1.00 0.00 H new ATOM 0 HG12 ILE A 10 43.266 52.559 37.751 1.00 0.00 H new ATOM 0 HG13 ILE A 10 42.535 53.901 38.610 1.00 0.00 H new ATOM 0 HG21 ILE A 10 43.235 53.536 34.970 1.00 0.00 H new ATOM 0 HG22 ILE A 10 44.515 54.772 34.934 1.00 0.00 H new ATOM 0 HG23 ILE A 10 44.841 53.173 35.644 1.00 0.00 H new ATOM 0 HD11 ILE A 10 40.831 52.471 37.605 1.00 0.00 H new ATOM 0 HD12 ILE A 10 40.796 54.090 36.865 1.00 0.00 H new ATOM 0 HD13 ILE A 10 41.538 52.728 35.992 1.00 0.00 H new ATOM 199 N ARG A 11 44.063 57.105 38.754 1.00 0.00 N ATOM 200 CA ARG A 11 43.589 58.040 39.764 1.00 0.00 C ATOM 201 C ARG A 11 42.072 58.183 39.649 1.00 0.00 C ATOM 202 O ARG A 11 41.626 58.396 38.529 1.00 0.00 O ATOM 203 CB ARG A 11 44.205 59.431 39.786 1.00 0.00 C ATOM 204 CG ARG A 11 45.713 59.459 39.984 1.00 0.00 C ATOM 205 CD ARG A 11 46.158 60.912 39.953 1.00 0.00 C ATOM 206 NE ARG A 11 45.759 61.653 38.761 1.00 0.00 N ATOM 207 CZ ARG A 11 46.580 62.096 37.798 1.00 0.00 C ATOM 208 NH1 ARG A 11 47.887 61.825 37.709 1.00 0.00 N ATOM 209 NH2 ARG A 11 46.075 62.680 36.701 1.00 0.00 N ATOM 0 H ARG A 11 44.296 57.567 37.875 1.00 0.00 H new ATOM 0 HA ARG A 11 43.914 57.587 40.700 1.00 0.00 H new ATOM 0 HB2 ARG A 11 43.967 59.933 38.848 1.00 0.00 H new ATOM 0 HB3 ARG A 11 43.737 60.007 40.584 1.00 0.00 H new ATOM 0 HG2 ARG A 11 45.982 58.997 40.934 1.00 0.00 H new ATOM 0 HG3 ARG A 11 46.212 58.890 39.200 1.00 0.00 H new ATOM 0 HD2 ARG A 11 45.755 61.419 40.830 1.00 0.00 H new ATOM 0 HD3 ARG A 11 47.244 60.946 40.037 1.00 0.00 H new ATOM 0 HE ARG A 11 44.765 61.852 38.650 1.00 0.00 H new ATOM 0 HH11 ARG A 11 48.335 61.237 38.412 1.00 0.00 H new ATOM 0 HH12 ARG A 11 48.436 62.207 36.939 1.00 0.00 H new ATOM 0 HH21 ARG A 11 45.066 62.787 36.599 1.00 0.00 H new ATOM 0 HH22 ARG A 11 46.700 63.017 35.969 1.00 0.00 H new ATOM 223 N ILE A 12 41.453 57.998 40.816 1.00 0.00 N ATOM 224 CA ILE A 12 40.023 58.080 41.088 1.00 0.00 C ATOM 225 C ILE A 12 39.630 59.037 42.195 1.00 0.00 C ATOM 226 O ILE A 12 39.325 58.515 43.270 1.00 0.00 O ATOM 227 CB ILE A 12 39.339 56.722 41.033 1.00 0.00 C ATOM 228 CG1 ILE A 12 39.844 55.834 42.164 1.00 0.00 C ATOM 229 CG2 ILE A 12 39.595 55.978 39.726 1.00 0.00 C ATOM 230 CD1 ILE A 12 38.898 54.701 42.571 1.00 0.00 C ATOM 0 H ILE A 12 41.982 57.770 41.658 1.00 0.00 H new ATOM 0 HA ILE A 12 39.572 58.606 40.246 1.00 0.00 H new ATOM 0 HB ILE A 12 38.271 56.922 41.121 1.00 0.00 H new ATOM 0 HG12 ILE A 12 40.799 55.400 41.866 1.00 0.00 H new ATOM 0 HG13 ILE A 12 40.036 56.458 43.037 1.00 0.00 H new ATOM 0 HG21 ILE A 12 39.081 55.017 39.748 1.00 0.00 H new ATOM 0 HG22 ILE A 12 39.221 56.571 38.891 1.00 0.00 H new ATOM 0 HG23 ILE A 12 40.666 55.814 39.604 1.00 0.00 H new ATOM 0 HD11 ILE A 12 39.346 54.126 43.382 1.00 0.00 H new ATOM 0 HD12 ILE A 12 37.949 55.121 42.905 1.00 0.00 H new ATOM 0 HD13 ILE A 12 38.724 54.047 41.716 1.00 0.00 H new