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+ -166:sc= 1.26 (180deg=0.858) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -141:sc= -1.48 (180deg=-3.62!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 116.177 52.452 -29.794 1.00 0.00 N ATOM 2 CA ARG A 1 116.328 52.404 -28.312 1.00 0.00 C ATOM 3 C ARG A 1 117.568 53.201 -27.904 1.00 0.00 C ATOM 4 O ARG A 1 118.689 52.809 -28.175 1.00 0.00 O ATOM 5 CB ARG A 1 116.485 50.953 -27.853 1.00 0.00 C ATOM 6 CG ARG A 1 115.183 50.485 -27.201 1.00 0.00 C ATOM 7 CD ARG A 1 115.231 50.770 -25.699 1.00 0.00 C ATOM 8 NE ARG A 1 114.974 52.218 -25.456 1.00 0.00 N ATOM 9 CZ ARG A 1 115.527 52.816 -24.437 1.00 0.00 C ATOM 10 NH1 ARG A 1 116.292 52.141 -23.624 1.00 0.00 N ATOM 11 NH2 ARG A 1 115.317 54.088 -24.231 1.00 0.00 N ATOM 0 H1 ARG A 1 115.226 52.123 -30.057 1.00 0.00 H new ATOM 0 H2 ARG A 1 116.309 53.429 -30.125 1.00 0.00 H new ATOM 0 H3 ARG A 1 116.890 51.837 -30.236 1.00 0.00 H new ATOM 0 HA ARG A 1 115.442 52.835 -27.846 1.00 0.00 H new ATOM 0 HB2 ARG A 1 116.729 50.315 -28.703 1.00 0.00 H new ATOM 0 HB3 ARG A 1 117.310 50.871 -27.145 1.00 0.00 H new ATOM 0 HG2 ARG A 1 114.334 50.998 -27.652 1.00 0.00 H new ATOM 0 HG3 ARG A 1 115.040 49.418 -27.375 1.00 0.00 H new ATOM 0 HD2 ARG A 1 114.487 50.166 -25.180 1.00 0.00 H new ATOM 0 HD3 ARG A 1 116.205 50.491 -25.297 1.00 0.00 H new ATOM 0 HE ARG A 1 114.366 52.741 -26.086 1.00 0.00 H new ATOM 0 HH11 ARG A 1 116.457 51.147 -23.786 1.00 0.00 H new ATOM 0 HH12 ARG A 1 116.725 52.607 -22.827 1.00 0.00 H new ATOM 0 HH21 ARG A 1 114.720 54.616 -24.867 1.00 0.00 H new ATOM 0 HH22 ARG A 1 115.750 54.554 -23.434 1.00 0.00 H new ATOM 25 N VAL A 2 117.381 54.311 -27.247 1.00 0.00 N ATOM 26 CA VAL A 2 118.551 55.133 -26.834 1.00 0.00 C ATOM 27 C VAL A 2 118.845 54.895 -25.351 1.00 0.00 C ATOM 28 O VAL A 2 118.000 55.086 -24.500 1.00 0.00 O ATOM 29 CB VAL A 2 118.248 56.616 -27.059 1.00 0.00 C ATOM 30 CG1 VAL A 2 116.735 56.844 -27.033 1.00 0.00 C ATOM 31 CG2 VAL A 2 118.907 57.441 -25.953 1.00 0.00 C ATOM 0 H VAL A 2 116.470 54.684 -26.979 1.00 0.00 H new ATOM 0 HA VAL A 2 119.418 54.847 -27.430 1.00 0.00 H new ATOM 0 HB VAL A 2 118.641 56.923 -28.028 1.00 0.00 H new ATOM 0 HG11 VAL A 2 116.524 57.901 -27.194 1.00 0.00 H new ATOM 0 HG12 VAL A 2 116.265 56.256 -27.821 1.00 0.00 H new ATOM 0 HG13 VAL A 2 116.337 56.537 -26.066 1.00 0.00 H new ATOM 0 HG21 VAL A 2 118.693 58.498 -26.111 1.00 0.00 H new ATOM 0 HG22 VAL A 2 118.514 57.132 -24.985 1.00 0.00 H new ATOM 0 HG23 VAL A 2 119.985 57.282 -25.974 1.00 0.00 H new ATOM 41 N ARG A 3 120.039 54.479 -25.035 1.00 0.00 N ATOM 42 CA ARG A 3 120.393 54.252 -23.608 1.00 0.00 C ATOM 43 C ARG A 3 121.813 54.760 -23.354 1.00 0.00 C ATOM 44 O ARG A 3 122.532 55.105 -24.269 1.00 0.00 O ATOM 45 CB ARG A 3 120.320 52.755 -23.290 1.00 0.00 C ATOM 46 CG ARG A 3 120.034 51.966 -24.569 1.00 0.00 C ATOM 47 CD ARG A 3 120.108 50.468 -24.270 1.00 0.00 C ATOM 48 NE ARG A 3 118.793 49.998 -23.748 1.00 0.00 N ATOM 49 CZ ARG A 3 118.473 48.736 -23.828 1.00 0.00 C ATOM 50 NH1 ARG A 3 119.303 47.885 -24.365 1.00 0.00 N ATOM 51 NH2 ARG A 3 117.322 48.323 -23.369 1.00 0.00 N ATOM 0 H ARG A 3 120.785 54.287 -25.704 1.00 0.00 H new ATOM 0 HA ARG A 3 119.692 54.789 -22.969 1.00 0.00 H new ATOM 0 HB2 ARG A 3 121.259 52.422 -22.849 1.00 0.00 H new ATOM 0 HB3 ARG A 3 119.538 52.568 -22.554 1.00 0.00 H new ATOM 0 HG2 ARG A 3 119.047 52.223 -24.955 1.00 0.00 H new ATOM 0 HG3 ARG A 3 120.757 52.230 -25.341 1.00 0.00 H new ATOM 0 HD2 ARG A 3 120.369 49.919 -25.174 1.00 0.00 H new ATOM 0 HD3 ARG A 3 120.892 50.271 -23.539 1.00 0.00 H new ATOM 0 HE ARG A 3 118.144 50.663 -23.328 1.00 0.00 H new ATOM 0 HH11 ARG A 3 120.203 48.206 -24.723 1.00 0.00 H new ATOM 0 HH12 ARG A 3 119.052 46.898 -24.427 1.00 0.00 H new ATOM 0 HH21 ARG A 3 116.673 48.987 -22.948 1.00 0.00 H new ATOM 0 HH22 ARG A 3 117.072 47.336 -23.432 1.00 0.00 H new ATOM 65 N THR A 4 122.222 54.810 -22.116 1.00 0.00 N ATOM 66 CA THR A 4 123.591 55.310 -21.806 1.00 0.00 C ATOM 67 C THR A 4 124.439 54.172 -21.236 1.00 0.00 C ATOM 68 O THR A 4 123.978 53.379 -20.440 1.00 0.00 O ATOM 69 CB THR A 4 123.499 56.440 -20.779 1.00 0.00 C ATOM 70 OG1 THR A 4 123.045 55.915 -19.540 1.00 0.00 O ATOM 71 CG2 THR A 4 122.520 57.505 -21.274 1.00 0.00 C ATOM 0 H THR A 4 121.669 54.527 -21.307 1.00 0.00 H new ATOM 0 HA THR A 4 124.055 55.683 -22.719 1.00 0.00 H new ATOM 0 HB THR A 4 124.483 56.890 -20.645 1.00 0.00 H new ATOM 0 HG1 THR A 4 122.987 56.637 -18.880 1.00 0.00 H new ATOM 0 HG21 THR A 4 122.456 58.309 -20.541 1.00 0.00 H new ATOM 0 HG22 THR A 4 122.870 57.908 -22.224 1.00 0.00 H new ATOM 0 HG23 THR A 4 121.535 57.059 -21.410 1.00 0.00 H new ATOM 79 N ARG A 5 125.677 54.086 -21.638 1.00 0.00 N ATOM 80 CA ARG A 5 126.561 53.007 -21.113 1.00 0.00 C ATOM 81 C ARG A 5 127.741 53.633 -20.367 1.00 0.00 C ATOM 82 O ARG A 5 128.420 54.502 -20.879 1.00 0.00 O ATOM 83 CB ARG A 5 127.083 52.162 -22.277 1.00 0.00 C ATOM 84 CG ARG A 5 126.912 50.678 -21.948 1.00 0.00 C ATOM 85 CD ARG A 5 127.759 49.842 -22.909 1.00 0.00 C ATOM 86 NE ARG A 5 127.815 48.434 -22.425 1.00 0.00 N ATOM 87 CZ ARG A 5 128.835 48.030 -21.718 1.00 0.00 C ATOM 88 NH1 ARG A 5 129.763 48.876 -21.366 1.00 0.00 N ATOM 89 NH2 ARG A 5 128.925 46.777 -21.362 1.00 0.00 N ATOM 0 H ARG A 5 126.115 54.717 -22.308 1.00 0.00 H new ATOM 0 HA ARG A 5 125.994 52.373 -20.431 1.00 0.00 H new ATOM 0 HB2 ARG A 5 126.541 52.408 -23.190 1.00 0.00 H new ATOM 0 HB3 ARG A 5 128.134 52.386 -22.460 1.00 0.00 H new ATOM 0 HG2 ARG A 5 127.214 50.486 -20.919 1.00 0.00 H new ATOM 0 HG3 ARG A 5 125.863 50.395 -22.031 1.00 0.00 H new ATOM 0 HD2 ARG A 5 127.332 49.877 -23.911 1.00 0.00 H new ATOM 0 HD3 ARG A 5 128.766 50.255 -22.977 1.00 0.00 H new ATOM 0 HE ARG A 5 127.058 47.787 -22.646 1.00 0.00 H new ATOM 0 HH11 ARG A 5 129.692 49.855 -21.643 1.00 0.00 H new ATOM 0 HH12 ARG A 5 130.559 48.559 -20.813 1.00 0.00 H new ATOM 0 HH21 ARG A 5 128.199 46.115 -21.636 1.00 0.00 H new ATOM 0 HH22 ARG A 5 129.722 46.460 -20.809 1.00 0.00 H new ATOM 103 N LYS A 6 127.991 53.199 -19.162 1.00 0.00 N ATOM 104 CA LYS A 6 129.131 53.765 -18.387 1.00 0.00 C ATOM 105 C LYS A 6 129.164 55.286 -18.558 1.00 0.00 C ATOM 106 O LYS A 6 130.207 55.906 -18.482 1.00 0.00 O ATOM 107 CB LYS A 6 130.443 53.165 -18.899 1.00 0.00 C ATOM 108 CG LYS A 6 130.154 52.243 -20.085 1.00 0.00 C ATOM 109 CD LYS A 6 131.338 51.297 -20.300 1.00 0.00 C ATOM 110 CE LYS A 6 131.220 50.105 -19.348 1.00 0.00 C ATOM 111 NZ LYS A 6 131.804 50.464 -18.025 1.00 0.00 N ATOM 0 H LYS A 6 127.455 52.477 -18.681 1.00 0.00 H new ATOM 0 HA LYS A 6 129.007 53.523 -17.332 1.00 0.00 H new ATOM 0 HB2 LYS A 6 131.125 53.960 -19.200 1.00 0.00 H new ATOM 0 HB3 LYS A 6 130.935 52.607 -18.103 1.00 0.00 H new ATOM 0 HG2 LYS A 6 129.246 51.669 -19.900 1.00 0.00 H new ATOM 0 HG3 LYS A 6 129.980 52.834 -20.984 1.00 0.00 H new ATOM 0 HD2 LYS A 6 131.357 50.950 -21.333 1.00 0.00 H new ATOM 0 HD3 LYS A 6 132.275 51.825 -20.124 1.00 0.00 H new ATOM 0 HE2 LYS A 6 130.174 49.822 -19.231 1.00 0.00 H new ATOM 0 HE3 LYS A 6 131.739 49.241 -19.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 132.323 49.648 -17.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 132.456 51.266 -18.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 131.041 50.729 -17.369 1.00 0.00 H new ATOM 125 N GLY A 7 128.033 55.891 -18.793 1.00 0.00 N ATOM 126 CA GLY A 7 127.999 57.372 -18.957 1.00 0.00 C ATOM 127 C GLY A 7 128.001 57.717 -20.448 1.00 0.00 C ATOM 128 O GLY A 7 127.672 58.819 -20.840 1.00 0.00 O ATOM 0 H GLY A 7 127.130 55.424 -18.879 1.00 0.00 H new ATOM 0 HA2 GLY A 7 127.110 57.782 -18.479 1.00 0.00 H new ATOM 0 HA3 GLY A 7 128.861 57.823 -18.467 1.00 0.00 H new ATOM 132 N ARG A 8 128.370 56.783 -21.280 1.00 0.00 N ATOM 133 CA ARG A 8 128.394 57.054 -22.744 1.00 0.00 C ATOM 134 C ARG A 8 126.978 56.922 -23.306 1.00 0.00 C ATOM 135 O ARG A 8 126.056 56.548 -22.610 1.00 0.00 O ATOM 136 CB ARG A 8 129.317 56.049 -23.434 1.00 0.00 C ATOM 137 CG ARG A 8 130.049 56.738 -24.586 1.00 0.00 C ATOM 138 CD ARG A 8 131.288 55.926 -24.961 1.00 0.00 C ATOM 139 NE ARG A 8 131.502 55.995 -26.434 1.00 0.00 N ATOM 140 CZ ARG A 8 132.652 55.651 -26.945 1.00 0.00 C ATOM 141 NH1 ARG A 8 133.620 55.249 -26.166 1.00 0.00 N ATOM 142 NH2 ARG A 8 132.836 55.708 -28.236 1.00 0.00 N ATOM 0 H ARG A 8 128.656 55.842 -21.008 1.00 0.00 H new ATOM 0 HA ARG A 8 128.763 58.064 -22.923 1.00 0.00 H new ATOM 0 HB2 ARG A 8 130.036 55.649 -22.719 1.00 0.00 H new ATOM 0 HB3 ARG A 8 128.738 55.205 -23.810 1.00 0.00 H new ATOM 0 HG2 ARG A 8 129.388 56.831 -25.447 1.00 0.00 H new ATOM 0 HG3 ARG A 8 130.337 57.748 -24.295 1.00 0.00 H new ATOM 0 HD2 ARG A 8 132.162 56.314 -24.438 1.00 0.00 H new ATOM 0 HD3 ARG A 8 131.164 54.889 -24.649 1.00 0.00 H new ATOM 0 HE ARG A 8 130.748 56.312 -27.044 1.00 0.00 H new ATOM 0 HH11 ARG A 8 133.477 55.204 -25.157 1.00 0.00 H new ATOM 0 HH12 ARG A 8 134.519 54.980 -26.567 1.00 0.00 H new ATOM 0 HH21 ARG A 8 132.081 56.022 -28.845 1.00 0.00 H new ATOM 0 HH22 ARG A 8 133.735 55.439 -28.635 1.00 0.00 H new ATOM 156 N ARG A 9 126.795 57.233 -24.560 1.00 0.00 N ATOM 157 CA ARG A 9 125.431 57.148 -25.155 1.00 0.00 C ATOM 158 C ARG A 9 125.320 55.898 -26.031 1.00 0.00 C ATOM 159 O ARG A 9 125.735 55.889 -27.172 1.00 0.00 O ATOM 160 CB ARG A 9 125.165 58.389 -26.009 1.00 0.00 C ATOM 161 CG ARG A 9 123.928 58.154 -26.880 1.00 0.00 C ATOM 162 CD ARG A 9 123.466 59.484 -27.479 1.00 0.00 C ATOM 163 NE ARG A 9 124.613 60.146 -28.162 1.00 0.00 N ATOM 164 CZ ARG A 9 124.401 60.914 -29.196 1.00 0.00 C ATOM 165 NH1 ARG A 9 123.189 61.075 -29.652 1.00 0.00 N ATOM 166 NH2 ARG A 9 125.401 61.521 -29.774 1.00 0.00 N ATOM 0 H ARG A 9 127.529 57.542 -25.197 1.00 0.00 H new ATOM 0 HA ARG A 9 124.697 57.091 -24.352 1.00 0.00 H new ATOM 0 HB2 ARG A 9 125.012 59.258 -25.369 1.00 0.00 H new ATOM 0 HB3 ARG A 9 126.030 58.603 -26.637 1.00 0.00 H new ATOM 0 HG2 ARG A 9 124.159 57.446 -27.675 1.00 0.00 H new ATOM 0 HG3 ARG A 9 123.128 57.714 -26.284 1.00 0.00 H new ATOM 0 HD2 ARG A 9 122.656 59.314 -28.188 1.00 0.00 H new ATOM 0 HD3 ARG A 9 123.073 60.131 -26.695 1.00 0.00 H new ATOM 0 HE ARG A 9 125.563 59.999 -27.822 1.00 0.00 H new ATOM 0 HH11 ARG A 9 122.407 60.601 -29.200 1.00 0.00 H new ATOM 0 HH12 ARG A 9 123.024 61.675 -30.460 1.00 0.00 H new ATOM 0 HH21 ARG A 9 126.349 61.395 -29.418 1.00 0.00 H new ATOM 0 HH22 ARG A 9 125.235 62.121 -30.582 1.00 0.00 H new ATOM 180 N ILE A 10 124.748 54.849 -25.507 1.00 0.00 N ATOM 181 CA ILE A 10 124.573 53.611 -26.317 1.00 0.00 C ATOM 182 C ILE A 10 123.145 53.587 -26.863 1.00 0.00 C ATOM 183 O ILE A 10 122.190 53.762 -26.132 1.00 0.00 O ATOM 184 CB ILE A 10 124.804 52.383 -25.438 1.00 0.00 C ATOM 185 CG1 ILE A 10 124.183 51.155 -26.109 1.00 0.00 C ATOM 186 CG2 ILE A 10 124.147 52.605 -24.076 1.00 0.00 C ATOM 187 CD1 ILE A 10 124.889 49.890 -25.617 1.00 0.00 C ATOM 0 H ILE A 10 124.394 54.796 -24.552 1.00 0.00 H new ATOM 0 HA ILE A 10 125.290 53.599 -27.138 1.00 0.00 H new ATOM 0 HB ILE A 10 125.874 52.224 -25.305 1.00 0.00 H new ATOM 0 HG12 ILE A 10 123.119 51.102 -25.880 1.00 0.00 H new ATOM 0 HG13 ILE A 10 124.272 51.236 -27.192 1.00 0.00 H new ATOM 0 HG21 ILE A 10 124.310 51.730 -23.446 1.00 0.00 H new ATOM 0 HG22 ILE A 10 124.585 53.482 -23.599 1.00 0.00 H new ATOM 0 HG23 ILE A 10 123.077 52.761 -24.210 1.00 0.00 H new ATOM 0 HD11 ILE A 10 124.446 49.017 -26.095 1.00 0.00 H new ATOM 0 HD12 ILE A 10 125.948 49.943 -25.869 1.00 0.00 H new ATOM 0 HD13 ILE A 10 124.777 49.808 -24.536 1.00 0.00 H new ATOM 199 N ARG A 11 122.988 53.389 -28.143 1.00 0.00 N ATOM 200 CA ARG A 11 121.618 53.394 -28.727 1.00 0.00 C ATOM 201 C ARG A 11 121.417 52.164 -29.611 1.00 0.00 C ATOM 202 O ARG A 11 122.236 51.849 -30.452 1.00 0.00 O ATOM 203 CB ARG A 11 121.437 54.649 -29.578 1.00 0.00 C ATOM 204 CG ARG A 11 122.593 55.612 -29.306 1.00 0.00 C ATOM 205 CD ARG A 11 122.317 56.950 -29.989 1.00 0.00 C ATOM 206 NE ARG A 11 121.083 57.552 -29.413 1.00 0.00 N ATOM 207 CZ ARG A 11 120.652 58.701 -29.852 1.00 0.00 C ATOM 208 NH1 ARG A 11 121.292 59.312 -30.812 1.00 0.00 N ATOM 209 NH2 ARG A 11 119.585 59.240 -29.331 1.00 0.00 N ATOM 0 H ARG A 11 123.745 53.225 -28.806 1.00 0.00 H new ATOM 0 HA ARG A 11 120.889 53.379 -27.917 1.00 0.00 H new ATOM 0 HB2 ARG A 11 121.409 54.385 -30.635 1.00 0.00 H new ATOM 0 HB3 ARG A 11 120.486 55.128 -29.344 1.00 0.00 H new ATOM 0 HG2 ARG A 11 122.713 55.758 -28.233 1.00 0.00 H new ATOM 0 HG3 ARG A 11 123.527 55.189 -29.676 1.00 0.00 H new ATOM 0 HD2 ARG A 11 123.163 57.623 -29.850 1.00 0.00 H new ATOM 0 HD3 ARG A 11 122.198 56.805 -31.063 1.00 0.00 H new ATOM 0 HE ARG A 11 120.575 57.065 -28.675 1.00 0.00 H new ATOM 0 HH11 ARG A 11 122.128 58.890 -31.217 1.00 0.00 H new ATOM 0 HH12 ARG A 11 120.956 60.211 -31.157 1.00 0.00 H new ATOM 0 HH21 ARG A 11 119.087 58.762 -28.580 1.00 0.00 H new ATOM 0 HH22 ARG A 11 119.248 60.139 -29.675 1.00 0.00 H new ATOM 223 N ILE A 12 120.325 51.478 -29.436 1.00 0.00 N ATOM 224 CA ILE A 12 120.029 50.305 -30.302 1.00 0.00 C ATOM 225 C ILE A 12 118.909 50.683 -31.275 1.00 0.00 C ATOM 226 O ILE A 12 117.744 50.475 -30.993 1.00 0.00 O ATOM 227 CB ILE A 12 119.573 49.137 -29.427 1.00 0.00 C ATOM 228 CG1 ILE A 12 120.728 48.689 -28.525 1.00 0.00 C ATOM 229 CG2 ILE A 12 119.132 47.976 -30.319 1.00 0.00 C ATOM 230 CD1 ILE A 12 120.166 48.061 -27.247 1.00 0.00 C ATOM 0 H ILE A 12 119.621 51.680 -28.727 1.00 0.00 H new ATOM 0 HA ILE A 12 120.920 50.014 -30.858 1.00 0.00 H new ATOM 0 HB ILE A 12 118.735 49.453 -28.805 1.00 0.00 H new ATOM 0 HG12 ILE A 12 121.355 47.969 -29.051 1.00 0.00 H new ATOM 0 HG13 ILE A 12 121.360 49.541 -28.276 1.00 0.00 H new ATOM 0 HG21 ILE A 12 118.807 47.142 -29.697 1.00 0.00 H new ATOM 0 HG22 ILE A 12 118.307 48.298 -30.954 1.00 0.00 H new ATOM 0 HG23 ILE A 12 119.968 47.659 -30.943 1.00 0.00 H new ATOM 0 HD11 ILE A 12 120.988 47.743 -26.606 1.00 0.00 H new ATOM 0 HD12 ILE A 12 119.557 48.794 -26.719 1.00 0.00 H new ATOM 0 HD13 ILE A 12 119.552 47.198 -27.505 1.00 0.00 H new