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+ -113:sc= 0.247 (180deg=0.0092) 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 31.195 55.205 39.989 1.00 0.00 N ATOM 2 CA ARG A 1 31.907 54.056 40.491 1.00 0.00 C ATOM 3 C ARG A 1 33.327 54.128 39.940 1.00 0.00 C ATOM 4 O ARG A 1 33.553 54.881 38.986 1.00 0.00 O ATOM 5 CB ARG A 1 31.278 52.720 40.084 1.00 0.00 C ATOM 6 CG ARG A 1 30.112 52.457 41.038 1.00 0.00 C ATOM 7 CD ARG A 1 29.415 51.152 40.682 1.00 0.00 C ATOM 8 NE ARG A 1 30.227 49.943 40.723 1.00 0.00 N ATOM 9 CZ ARG A 1 30.012 48.834 40.007 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.989 48.762 39.149 1.00 0.00 N ATOM 11 NH2 ARG A 1 31.022 47.959 39.920 1.00 0.00 N ATOM 0 H1 ARG A 1 30.965 55.843 40.778 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.789 55.707 39.299 1.00 0.00 H new ATOM 0 H3 ARG A 1 30.316 54.895 39.528 1.00 0.00 H new ATOM 0 HA ARG A 1 31.877 54.087 41.580 1.00 0.00 H new ATOM 0 HB2 ARG A 1 30.929 52.758 39.052 1.00 0.00 H new ATOM 0 HB3 ARG A 1 32.012 51.916 40.143 1.00 0.00 H new ATOM 0 HG2 ARG A 1 30.477 52.413 42.064 1.00 0.00 H new ATOM 0 HG3 ARG A 1 29.401 53.281 40.988 1.00 0.00 H new ATOM 0 HD2 ARG A 1 28.573 51.020 41.362 1.00 0.00 H new ATOM 0 HD3 ARG A 1 29.002 51.250 39.678 1.00 0.00 H new ATOM 0 HE ARG A 1 31.029 49.942 41.353 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.362 49.558 39.035 1.00 0.00 H new ATOM 0 HH12 ARG A 1 28.836 47.911 38.609 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.907 48.153 40.389 1.00 0.00 H new ATOM 0 HH22 ARG A 1 30.906 47.098 39.385 1.00 0.00 H new ATOM 25 N VAL A 2 34.207 53.290 40.483 1.00 0.00 N ATOM 26 CA VAL A 2 35.573 53.164 40.023 1.00 0.00 C ATOM 27 C VAL A 2 36.119 51.750 40.173 1.00 0.00 C ATOM 28 O VAL A 2 35.670 51.001 41.041 1.00 0.00 O ATOM 29 CB VAL A 2 36.483 54.175 40.711 1.00 0.00 C ATOM 30 CG1 VAL A 2 36.049 55.630 40.506 1.00 0.00 C ATOM 31 CG2 VAL A 2 36.723 53.793 42.159 1.00 0.00 C ATOM 0 H VAL A 2 33.981 52.675 41.265 1.00 0.00 H new ATOM 0 HA VAL A 2 35.559 53.383 38.955 1.00 0.00 H new ATOM 0 HB VAL A 2 37.452 54.129 40.215 1.00 0.00 H new ATOM 0 HG11 VAL A 2 36.742 56.293 41.023 1.00 0.00 H new ATOM 0 HG12 VAL A 2 36.050 55.863 39.441 1.00 0.00 H new ATOM 0 HG13 VAL A 2 35.045 55.770 40.907 1.00 0.00 H new ATOM 0 HG21 VAL A 2 37.375 54.531 42.627 1.00 0.00 H new ATOM 0 HG22 VAL A 2 35.771 53.762 42.690 1.00 0.00 H new ATOM 0 HG23 VAL A 2 37.195 52.812 42.203 1.00 0.00 H new ATOM 41 N ARG A 3 37.124 51.399 39.373 1.00 0.00 N ATOM 42 CA ARG A 3 37.751 50.097 39.292 1.00 0.00 C ATOM 43 C ARG A 3 39.226 50.143 38.906 1.00 0.00 C ATOM 44 O ARG A 3 39.727 51.239 38.667 1.00 0.00 O ATOM 45 CB ARG A 3 36.964 49.334 38.234 1.00 0.00 C ATOM 46 CG ARG A 3 35.639 48.669 38.612 1.00 0.00 C ATOM 47 CD ARG A 3 35.020 47.898 37.460 1.00 0.00 C ATOM 48 NE ARG A 3 35.783 46.700 37.100 1.00 0.00 N ATOM 49 CZ ARG A 3 35.517 45.875 36.078 1.00 0.00 C ATOM 50 NH1 ARG A 3 34.538 46.130 35.195 1.00 0.00 N ATOM 51 NH2 ARG A 3 36.241 44.750 36.085 1.00 0.00 N ATOM 0 H ARG A 3 37.544 52.066 38.725 1.00 0.00 H new ATOM 0 HA ARG A 3 37.732 49.625 40.274 1.00 0.00 H new ATOM 0 HB2 ARG A 3 36.760 50.026 37.417 1.00 0.00 H new ATOM 0 HB3 ARG A 3 37.618 48.557 37.838 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.803 47.992 39.450 1.00 0.00 H new ATOM 0 HG3 ARG A 3 34.938 49.432 38.951 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.004 47.608 37.728 1.00 0.00 H new ATOM 0 HD3 ARG A 3 34.947 48.551 36.590 1.00 0.00 H new ATOM 0 HE ARG A 3 36.591 46.473 37.680 1.00 0.00 H new ATOM 0 HH11 ARG A 3 33.971 46.972 35.291 1.00 0.00 H new ATOM 0 HH12 ARG A 3 34.361 45.481 34.428 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.921 44.586 36.827 1.00 0.00 H new ATOM 0 HH22 ARG A 3 36.113 44.056 35.348 1.00 0.00 H new ATOM 65 N THR A 4 39.871 48.996 38.687 1.00 0.00 N ATOM 66 CA THR A 4 41.245 48.865 38.236 1.00 0.00 C ATOM 67 C THR A 4 41.352 48.145 36.904 1.00 0.00 C ATOM 68 O THR A 4 40.551 47.286 36.545 1.00 0.00 O ATOM 69 CB THR A 4 42.016 48.036 39.253 1.00 0.00 C ATOM 70 OG1 THR A 4 43.352 48.456 39.095 1.00 0.00 O ATOM 71 CG2 THR A 4 41.876 46.512 39.182 1.00 0.00 C ATOM 0 H THR A 4 39.421 48.092 38.828 1.00 0.00 H new ATOM 0 HA THR A 4 41.645 49.873 38.126 1.00 0.00 H new ATOM 0 HB THR A 4 41.597 48.218 40.243 1.00 0.00 H new ATOM 0 HG1 THR A 4 43.925 47.967 39.722 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.480 46.054 39.966 1.00 0.00 H new ATOM 0 HG22 THR A 4 40.831 46.236 39.321 1.00 0.00 H new ATOM 0 HG23 THR A 4 42.218 46.160 38.209 1.00 0.00 H new ATOM 79 N ARG A 5 42.406 48.456 36.141 1.00 0.00 N ATOM 80 CA ARG A 5 42.902 47.733 34.982 1.00 0.00 C ATOM 81 C ARG A 5 44.400 47.955 34.804 1.00 0.00 C ATOM 82 O ARG A 5 44.779 49.057 34.416 1.00 0.00 O ATOM 83 CB ARG A 5 42.105 48.112 33.741 1.00 0.00 C ATOM 84 CG ARG A 5 42.465 47.392 32.434 1.00 0.00 C ATOM 85 CD ARG A 5 41.663 47.983 31.285 1.00 0.00 C ATOM 86 NE ARG A 5 42.211 47.531 30.001 1.00 0.00 N ATOM 87 CZ ARG A 5 42.973 48.295 29.211 1.00 0.00 C ATOM 88 NH1 ARG A 5 43.287 49.536 29.603 1.00 0.00 N ATOM 89 NH2 ARG A 5 43.391 47.826 28.027 1.00 0.00 N ATOM 0 H ARG A 5 42.971 49.282 36.339 1.00 0.00 H new ATOM 0 HA ARG A 5 42.761 46.664 35.143 1.00 0.00 H new ATOM 0 HB2 ARG A 5 41.050 47.931 33.948 1.00 0.00 H new ATOM 0 HB3 ARG A 5 42.219 49.184 33.580 1.00 0.00 H new ATOM 0 HG2 ARG A 5 43.532 47.492 32.235 1.00 0.00 H new ATOM 0 HG3 ARG A 5 42.256 46.326 32.525 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.618 47.683 31.369 1.00 0.00 H new ATOM 0 HD3 ARG A 5 41.688 49.072 31.336 1.00 0.00 H new ATOM 0 HE ARG A 5 41.999 46.582 29.694 1.00 0.00 H new ATOM 0 HH11 ARG A 5 42.946 49.890 30.497 1.00 0.00 H new ATOM 0 HH12 ARG A 5 43.868 50.127 29.008 1.00 0.00 H new ATOM 0 HH21 ARG A 5 43.128 46.887 27.729 1.00 0.00 H new ATOM 0 HH22 ARG A 5 43.972 48.408 27.424 1.00 0.00 H new ATOM 103 N LYS A 6 45.248 47.026 35.255 1.00 0.00 N ATOM 104 CA LYS A 6 46.682 46.933 35.064 1.00 0.00 C ATOM 105 C LYS A 6 47.415 48.221 35.403 1.00 0.00 C ATOM 106 O LYS A 6 47.953 48.825 34.482 1.00 0.00 O ATOM 107 CB LYS A 6 47.136 46.284 33.759 1.00 0.00 C ATOM 108 CG LYS A 6 46.528 44.914 33.533 1.00 0.00 C ATOM 109 CD LYS A 6 47.323 44.009 32.597 1.00 0.00 C ATOM 110 CE LYS A 6 46.596 43.012 31.685 1.00 0.00 C ATOM 111 NZ LYS A 6 45.661 42.073 32.324 1.00 0.00 N ATOM 0 H LYS A 6 44.904 46.248 35.817 1.00 0.00 H new ATOM 0 HA LYS A 6 46.996 46.205 35.812 1.00 0.00 H new ATOM 0 HB2 LYS A 6 46.871 46.934 32.925 1.00 0.00 H new ATOM 0 HB3 LYS A 6 48.222 46.197 33.762 1.00 0.00 H new ATOM 0 HG2 LYS A 6 46.423 44.415 34.496 1.00 0.00 H new ATOM 0 HG3 LYS A 6 45.524 45.040 33.128 1.00 0.00 H new ATOM 0 HD2 LYS A 6 47.923 44.655 31.956 1.00 0.00 H new ATOM 0 HD3 LYS A 6 48.017 43.437 33.213 1.00 0.00 H new ATOM 0 HE2 LYS A 6 46.045 43.580 30.936 1.00 0.00 H new ATOM 0 HE3 LYS A 6 47.349 42.430 31.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 45.239 41.457 31.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 46.173 41.491 33.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 44.909 42.606 32.806 1.00 0.00 H new ATOM 125 N GLY A 7 47.466 48.628 36.675 1.00 0.00 N ATOM 126 CA GLY A 7 48.315 49.669 37.204 1.00 0.00 C ATOM 127 C GLY A 7 47.655 51.027 37.436 1.00 0.00 C ATOM 128 O GLY A 7 48.158 52.037 37.905 1.00 0.00 O ATOM 0 H GLY A 7 46.877 48.208 37.394 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.730 49.324 38.151 1.00 0.00 H new ATOM 0 HA3 GLY A 7 49.153 49.808 36.521 1.00 0.00 H new ATOM 132 N ARG A 8 46.405 51.106 36.980 1.00 0.00 N ATOM 133 CA ARG A 8 45.729 52.385 36.849 1.00 0.00 C ATOM 134 C ARG A 8 44.294 52.199 37.320 1.00 0.00 C ATOM 135 O ARG A 8 43.697 51.143 37.142 1.00 0.00 O ATOM 136 CB ARG A 8 45.731 52.689 35.349 1.00 0.00 C ATOM 137 CG ARG A 8 46.943 53.506 34.900 1.00 0.00 C ATOM 138 CD ARG A 8 46.854 54.203 33.548 1.00 0.00 C ATOM 139 NE ARG A 8 47.759 55.338 33.304 1.00 0.00 N ATOM 140 CZ ARG A 8 48.997 55.237 32.797 1.00 0.00 C ATOM 141 NH1 ARG A 8 49.592 54.040 32.682 1.00 0.00 N ATOM 142 NH2 ARG A 8 49.576 56.258 32.157 1.00 0.00 N ATOM 0 H ARG A 8 45.847 50.300 36.698 1.00 0.00 H new ATOM 0 HA ARG A 8 46.201 53.182 37.424 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.708 51.751 34.795 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.821 53.232 35.094 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.138 54.264 35.658 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.808 52.843 34.882 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.034 53.457 32.774 1.00 0.00 H new ATOM 0 HD3 ARG A 8 45.831 54.556 33.419 1.00 0.00 H new ATOM 0 HE ARG A 8 47.420 56.271 33.538 1.00 0.00 H new ATOM 0 HH11 ARG A 8 49.103 53.196 32.981 1.00 0.00 H new ATOM 0 HH12 ARG A 8 50.533 53.974 32.295 1.00 0.00 H new ATOM 0 HH21 ARG A 8 49.075 57.140 32.045 1.00 0.00 H new ATOM 0 HH22 ARG A 8 50.518 56.155 31.781 1.00 0.00 H new ATOM 156 N ARG A 9 43.747 53.255 37.935 1.00 0.00 N ATOM 157 CA ARG A 9 42.341 53.382 38.284 1.00 0.00 C ATOM 158 C ARG A 9 41.380 53.998 37.277 1.00 0.00 C ATOM 159 O ARG A 9 41.351 55.185 36.996 1.00 0.00 O ATOM 160 CB ARG A 9 42.272 54.082 39.633 1.00 0.00 C ATOM 161 CG ARG A 9 40.872 54.204 40.237 1.00 0.00 C ATOM 162 CD ARG A 9 40.870 54.821 41.629 1.00 0.00 C ATOM 163 NE ARG A 9 41.364 56.195 41.641 1.00 0.00 N ATOM 164 CZ ARG A 9 41.936 56.836 42.675 1.00 0.00 C ATOM 165 NH1 ARG A 9 41.938 56.330 43.914 1.00 0.00 N ATOM 166 NH2 ARG A 9 42.458 58.022 42.343 1.00 0.00 N ATOM 0 H ARG A 9 44.297 54.069 38.210 1.00 0.00 H new ATOM 0 HA ARG A 9 41.960 52.361 38.303 1.00 0.00 H new ATOM 0 HB2 ARG A 9 42.907 53.543 40.336 1.00 0.00 H new ATOM 0 HB3 ARG A 9 42.692 55.082 39.526 1.00 0.00 H new ATOM 0 HG2 ARG A 9 40.251 54.810 39.577 1.00 0.00 H new ATOM 0 HG3 ARG A 9 40.417 53.215 40.285 1.00 0.00 H new ATOM 0 HD2 ARG A 9 39.856 54.801 42.029 1.00 0.00 H new ATOM 0 HD3 ARG A 9 41.486 54.213 42.292 1.00 0.00 H new ATOM 0 HE ARG A 9 41.265 56.724 40.774 1.00 0.00 H new ATOM 0 HH11 ARG A 9 41.496 55.430 44.098 1.00 0.00 H new ATOM 0 HH12 ARG A 9 42.382 56.845 44.674 1.00 0.00 H new ATOM 0 HH21 ARG A 9 42.397 58.355 41.381 1.00 0.00 H new ATOM 0 HH22 ARG A 9 42.917 58.594 43.052 1.00 0.00 H new ATOM 180 N ILE A 10 40.538 53.155 36.668 1.00 0.00 N ATOM 181 CA ILE A 10 39.487 53.573 35.762 1.00 0.00 C ATOM 182 C ILE A 10 38.280 54.154 36.484 1.00 0.00 C ATOM 183 O ILE A 10 38.226 53.945 37.689 1.00 0.00 O ATOM 184 CB ILE A 10 39.223 52.445 34.757 1.00 0.00 C ATOM 185 CG1 ILE A 10 38.609 52.841 33.422 1.00 0.00 C ATOM 186 CG2 ILE A 10 38.450 51.285 35.358 1.00 0.00 C ATOM 187 CD1 ILE A 10 38.549 51.674 32.444 1.00 0.00 C ATOM 0 H ILE A 10 40.578 52.144 36.801 1.00 0.00 H new ATOM 0 HA ILE A 10 39.807 54.430 35.169 1.00 0.00 H new ATOM 0 HB ILE A 10 40.238 52.128 34.518 1.00 0.00 H new ATOM 0 HG12 ILE A 10 37.603 53.226 33.587 1.00 0.00 H new ATOM 0 HG13 ILE A 10 39.192 53.651 32.983 1.00 0.00 H new ATOM 0 HG21 ILE A 10 38.294 50.519 34.598 1.00 0.00 H new ATOM 0 HG22 ILE A 10 39.015 50.863 36.189 1.00 0.00 H new ATOM 0 HG23 ILE A 10 37.484 51.639 35.719 1.00 0.00 H new ATOM 0 HD11 ILE A 10 38.103 52.007 31.507 1.00 0.00 H new ATOM 0 HD12 ILE A 10 39.557 51.305 32.255 1.00 0.00 H new ATOM 0 HD13 ILE A 10 37.944 50.874 32.869 1.00 0.00 H new ATOM 199 N ARG A 11 37.432 54.898 35.764 1.00 0.00 N ATOM 200 CA ARG A 11 36.212 55.504 36.244 1.00 0.00 C ATOM 201 C ARG A 11 35.113 54.998 35.329 1.00 0.00 C ATOM 202 O ARG A 11 35.247 54.876 34.112 1.00 0.00 O ATOM 203 CB ARG A 11 36.369 57.030 36.215 1.00 0.00 C ATOM 204 CG ARG A 11 37.489 57.574 37.092 1.00 0.00 C ATOM 205 CD ARG A 11 37.321 59.027 37.523 1.00 0.00 C ATOM 206 NE ARG A 11 36.917 59.117 38.930 1.00 0.00 N ATOM 207 CZ ARG A 11 37.670 59.398 40.002 1.00 0.00 C ATOM 208 NH1 ARG A 11 38.993 59.544 40.139 1.00 0.00 N ATOM 209 NH2 ARG A 11 37.016 59.552 41.168 1.00 0.00 N ATOM 0 H ARG A 11 37.600 55.097 34.778 1.00 0.00 H new ATOM 0 HA ARG A 11 35.972 55.243 37.275 1.00 0.00 H new ATOM 0 HB2 ARG A 11 36.547 57.343 35.186 1.00 0.00 H new ATOM 0 HB3 ARG A 11 35.429 57.484 36.528 1.00 0.00 H new ATOM 0 HG2 ARG A 11 37.566 56.953 37.984 1.00 0.00 H new ATOM 0 HG3 ARG A 11 38.432 57.477 36.553 1.00 0.00 H new ATOM 0 HD2 ARG A 11 38.258 59.564 37.375 1.00 0.00 H new ATOM 0 HD3 ARG A 11 36.573 59.512 36.895 1.00 0.00 H new ATOM 0 HE ARG A 11 35.930 58.942 39.118 1.00 0.00 H new ATOM 0 HH11 ARG A 11 39.604 59.438 39.329 1.00 0.00 H new ATOM 0 HH12 ARG A 11 39.390 59.762 41.053 1.00 0.00 H new ATOM 0 HH21 ARG A 11 36.001 59.454 41.200 1.00 0.00 H new ATOM 0 HH22 ARG A 11 37.535 59.767 42.019 1.00 0.00 H new ATOM 223 N ILE A 12 33.970 54.769 35.969 1.00 0.00 N ATOM 224 CA ILE A 12 32.741 54.316 35.342 1.00 0.00 C ATOM 225 C ILE A 12 31.550 55.035 35.976 1.00 0.00 C ATOM 226 O ILE A 12 30.772 54.478 36.747 1.00 0.00 O ATOM 227 CB ILE A 12 32.560 52.808 35.223 1.00 0.00 C ATOM 228 CG1 ILE A 12 32.840 52.106 36.542 1.00 0.00 C ATOM 229 CG2 ILE A 12 33.476 52.278 34.124 1.00 0.00 C ATOM 230 CD1 ILE A 12 31.930 50.896 36.755 1.00 0.00 C ATOM 0 H ILE A 12 33.875 54.900 36.976 1.00 0.00 H new ATOM 0 HA ILE A 12 32.811 54.600 34.292 1.00 0.00 H new ATOM 0 HB ILE A 12 31.522 52.600 34.964 1.00 0.00 H new ATOM 0 HG12 ILE A 12 33.881 51.785 36.567 1.00 0.00 H new ATOM 0 HG13 ILE A 12 32.704 52.810 37.363 1.00 0.00 H new ATOM 0 HG21 ILE A 12 33.350 51.199 34.035 1.00 0.00 H new ATOM 0 HG22 ILE A 12 33.220 52.753 33.177 1.00 0.00 H new ATOM 0 HG23 ILE A 12 34.513 52.503 34.374 1.00 0.00 H new ATOM 0 HD11 ILE A 12 32.166 50.427 37.710 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.889 51.220 36.758 1.00 0.00 H new ATOM 0 HD13 ILE A 12 32.085 50.178 35.950 1.00 0.00 H new