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+ -149:sc= 0.653 (180deg=-0.594!) USER MOD Single : A 4 THR OG1 : rot -19:sc= 0.996 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 115.477 51.794 -29.727 1.00 0.00 N ATOM 2 CA ARG A 1 115.716 51.973 -28.267 1.00 0.00 C ATOM 3 C ARG A 1 116.908 52.907 -28.060 1.00 0.00 C ATOM 4 O ARG A 1 117.904 52.824 -28.754 1.00 0.00 O ATOM 5 CB ARG A 1 116.017 50.618 -27.621 1.00 0.00 C ATOM 6 CG ARG A 1 114.986 49.591 -28.096 1.00 0.00 C ATOM 7 CD ARG A 1 115.451 48.185 -27.714 1.00 0.00 C ATOM 8 NE ARG A 1 115.619 48.099 -26.236 1.00 0.00 N ATOM 9 CZ ARG A 1 116.088 47.008 -25.695 1.00 0.00 C ATOM 10 NH1 ARG A 1 116.411 45.994 -26.451 1.00 0.00 N ATOM 11 NH2 ARG A 1 116.237 46.930 -24.401 1.00 0.00 N ATOM 0 H1 ARG A 1 114.462 51.641 -29.896 1.00 0.00 H new ATOM 0 H2 ARG A 1 115.789 52.645 -30.237 1.00 0.00 H new ATOM 0 H3 ARG A 1 116.013 50.971 -30.068 1.00 0.00 H new ATOM 0 HA ARG A 1 114.826 52.403 -27.807 1.00 0.00 H new ATOM 0 HB2 ARG A 1 117.022 50.291 -27.887 1.00 0.00 H new ATOM 0 HB3 ARG A 1 115.987 50.705 -26.535 1.00 0.00 H new ATOM 0 HG2 ARG A 1 114.016 49.799 -27.645 1.00 0.00 H new ATOM 0 HG3 ARG A 1 114.858 49.662 -29.176 1.00 0.00 H new ATOM 0 HD2 ARG A 1 114.724 47.446 -28.051 1.00 0.00 H new ATOM 0 HD3 ARG A 1 116.393 47.955 -28.211 1.00 0.00 H new ATOM 0 HE ARG A 1 115.367 48.893 -25.647 1.00 0.00 H new ATOM 0 HH11 ARG A 1 116.297 46.055 -27.463 1.00 0.00 H new ATOM 0 HH12 ARG A 1 116.778 45.140 -26.030 1.00 0.00 H new ATOM 0 HH21 ARG A 1 115.987 47.723 -23.810 1.00 0.00 H new ATOM 0 HH22 ARG A 1 116.604 46.076 -23.980 1.00 0.00 H new ATOM 25 N VAL A 2 116.822 53.792 -27.107 1.00 0.00 N ATOM 26 CA VAL A 2 117.961 54.712 -26.844 1.00 0.00 C ATOM 27 C VAL A 2 118.299 54.694 -25.352 1.00 0.00 C ATOM 28 O VAL A 2 117.492 55.047 -24.516 1.00 0.00 O ATOM 29 CB VAL A 2 117.585 56.135 -27.263 1.00 0.00 C ATOM 30 CG1 VAL A 2 116.066 56.307 -27.205 1.00 0.00 C ATOM 31 CG2 VAL A 2 118.247 57.134 -26.311 1.00 0.00 C ATOM 0 H VAL A 2 116.012 53.917 -26.499 1.00 0.00 H new ATOM 0 HA VAL A 2 118.827 54.384 -27.419 1.00 0.00 H new ATOM 0 HB VAL A 2 117.928 56.315 -28.282 1.00 0.00 H new ATOM 0 HG11 VAL A 2 115.803 57.322 -27.504 1.00 0.00 H new ATOM 0 HG12 VAL A 2 115.593 55.595 -27.882 1.00 0.00 H new ATOM 0 HG13 VAL A 2 115.718 56.127 -26.188 1.00 0.00 H new ATOM 0 HG21 VAL A 2 117.981 58.149 -26.606 1.00 0.00 H new ATOM 0 HG22 VAL A 2 117.902 56.950 -25.293 1.00 0.00 H new ATOM 0 HG23 VAL A 2 119.330 57.015 -26.354 1.00 0.00 H new ATOM 41 N ARG A 3 119.489 54.285 -25.011 1.00 0.00 N ATOM 42 CA ARG A 3 119.872 54.231 -23.573 1.00 0.00 C ATOM 43 C ARG A 3 121.292 54.774 -23.409 1.00 0.00 C ATOM 44 O ARG A 3 121.963 55.084 -24.373 1.00 0.00 O ATOM 45 CB ARG A 3 119.816 52.781 -23.079 1.00 0.00 C ATOM 46 CG ARG A 3 118.646 52.053 -23.744 1.00 0.00 C ATOM 47 CD ARG A 3 119.113 51.444 -25.068 1.00 0.00 C ATOM 48 NE ARG A 3 119.644 50.073 -24.826 1.00 0.00 N ATOM 49 CZ ARG A 3 118.835 49.115 -24.464 1.00 0.00 C ATOM 50 NH1 ARG A 3 117.561 49.357 -24.321 1.00 0.00 N ATOM 51 NH2 ARG A 3 119.299 47.913 -24.248 1.00 0.00 N ATOM 0 H ARG A 3 120.212 53.986 -25.665 1.00 0.00 H new ATOM 0 HA ARG A 3 119.179 54.836 -22.988 1.00 0.00 H new ATOM 0 HB2 ARG A 3 120.752 52.272 -23.310 1.00 0.00 H new ATOM 0 HB3 ARG A 3 119.701 52.760 -21.995 1.00 0.00 H new ATOM 0 HG2 ARG A 3 118.268 51.272 -23.085 1.00 0.00 H new ATOM 0 HG3 ARG A 3 117.824 52.747 -23.920 1.00 0.00 H new ATOM 0 HD2 ARG A 3 118.284 51.405 -25.775 1.00 0.00 H new ATOM 0 HD3 ARG A 3 119.884 52.070 -25.516 1.00 0.00 H new ATOM 0 HE ARG A 3 120.639 49.883 -24.943 1.00 0.00 H new ATOM 0 HH11 ARG A 3 117.198 50.295 -24.492 1.00 0.00 H new ATOM 0 HH12 ARG A 3 116.928 48.609 -24.038 1.00 0.00 H new ATOM 0 HH21 ARG A 3 120.295 47.722 -24.362 1.00 0.00 H new ATOM 0 HH22 ARG A 3 118.666 47.165 -23.965 1.00 0.00 H new ATOM 65 N THR A 4 121.756 54.892 -22.196 1.00 0.00 N ATOM 66 CA THR A 4 123.141 55.393 -21.976 1.00 0.00 C ATOM 67 C THR A 4 124.002 54.282 -21.373 1.00 0.00 C ATOM 68 O THR A 4 123.566 53.539 -20.517 1.00 0.00 O ATOM 69 CB THR A 4 123.104 56.584 -21.015 1.00 0.00 C ATOM 70 OG1 THR A 4 124.270 57.373 -21.198 1.00 0.00 O ATOM 71 CG2 THR A 4 123.048 56.078 -19.573 1.00 0.00 C ATOM 0 H THR A 4 121.236 54.663 -21.349 1.00 0.00 H new ATOM 0 HA THR A 4 123.568 55.704 -22.930 1.00 0.00 H new ATOM 0 HB THR A 4 122.220 57.188 -21.219 1.00 0.00 H new ATOM 0 HG1 THR A 4 124.955 56.843 -21.658 1.00 0.00 H new ATOM 0 HG21 THR A 4 123.022 56.927 -18.890 1.00 0.00 H new ATOM 0 HG22 THR A 4 122.152 55.473 -19.434 1.00 0.00 H new ATOM 0 HG23 THR A 4 123.930 55.473 -19.365 1.00 0.00 H new ATOM 79 N ARG A 5 125.225 54.165 -21.815 1.00 0.00 N ATOM 80 CA ARG A 5 126.113 53.095 -21.278 1.00 0.00 C ATOM 81 C ARG A 5 127.312 53.735 -20.574 1.00 0.00 C ATOM 82 O ARG A 5 127.916 54.662 -21.077 1.00 0.00 O ATOM 83 CB ARG A 5 126.608 52.215 -22.429 1.00 0.00 C ATOM 84 CG ARG A 5 126.304 50.749 -22.119 1.00 0.00 C ATOM 85 CD ARG A 5 126.909 49.861 -23.207 1.00 0.00 C ATOM 86 NE ARG A 5 127.881 48.915 -22.591 1.00 0.00 N ATOM 87 CZ ARG A 5 128.711 48.249 -23.347 1.00 0.00 C ATOM 88 NH1 ARG A 5 128.696 48.421 -24.641 1.00 0.00 N ATOM 89 NH2 ARG A 5 129.556 47.413 -22.810 1.00 0.00 N ATOM 0 H ARG A 5 125.647 54.764 -22.524 1.00 0.00 H new ATOM 0 HA ARG A 5 125.556 52.484 -20.568 1.00 0.00 H new ATOM 0 HB2 ARG A 5 126.123 52.509 -23.360 1.00 0.00 H new ATOM 0 HB3 ARG A 5 127.680 52.353 -22.571 1.00 0.00 H new ATOM 0 HG2 ARG A 5 126.714 50.480 -21.146 1.00 0.00 H new ATOM 0 HG3 ARG A 5 125.226 50.594 -22.065 1.00 0.00 H new ATOM 0 HD2 ARG A 5 126.122 49.308 -23.720 1.00 0.00 H new ATOM 0 HD3 ARG A 5 127.408 50.475 -23.957 1.00 0.00 H new ATOM 0 HE ARG A 5 127.898 48.788 -21.579 1.00 0.00 H new ATOM 0 HH11 ARG A 5 128.036 49.076 -25.061 1.00 0.00 H new ATOM 0 HH12 ARG A 5 129.344 47.901 -25.232 1.00 0.00 H new ATOM 0 HH21 ARG A 5 129.568 47.279 -21.799 1.00 0.00 H new ATOM 0 HH22 ARG A 5 130.204 46.893 -23.401 1.00 0.00 H new ATOM 103 N LYS A 6 127.661 53.248 -19.415 1.00 0.00 N ATOM 104 CA LYS A 6 128.827 53.820 -18.685 1.00 0.00 C ATOM 105 C LYS A 6 128.804 55.347 -18.798 1.00 0.00 C ATOM 106 O LYS A 6 129.834 55.989 -18.858 1.00 0.00 O ATOM 107 CB LYS A 6 130.123 53.283 -19.296 1.00 0.00 C ATOM 108 CG LYS A 6 129.887 51.870 -19.835 1.00 0.00 C ATOM 109 CD LYS A 6 131.192 51.320 -20.417 1.00 0.00 C ATOM 110 CE LYS A 6 131.227 49.799 -20.245 1.00 0.00 C ATOM 111 NZ LYS A 6 131.845 49.461 -18.932 1.00 0.00 N ATOM 0 H LYS A 6 127.188 52.478 -18.942 1.00 0.00 H new ATOM 0 HA LYS A 6 128.773 53.534 -17.635 1.00 0.00 H new ATOM 0 HB2 LYS A 6 130.458 53.939 -20.100 1.00 0.00 H new ATOM 0 HB3 LYS A 6 130.913 53.270 -18.545 1.00 0.00 H new ATOM 0 HG2 LYS A 6 129.530 51.220 -19.036 1.00 0.00 H new ATOM 0 HG3 LYS A 6 129.113 51.887 -20.602 1.00 0.00 H new ATOM 0 HD2 LYS A 6 131.269 51.579 -21.473 1.00 0.00 H new ATOM 0 HD3 LYS A 6 132.046 51.773 -19.914 1.00 0.00 H new ATOM 0 HE2 LYS A 6 130.217 49.393 -20.299 1.00 0.00 H new ATOM 0 HE3 LYS A 6 131.797 49.344 -21.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 131.869 48.428 -18.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 132.815 49.836 -18.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 131.284 49.883 -18.165 1.00 0.00 H new ATOM 125 N GLY A 7 127.638 55.932 -18.831 1.00 0.00 N ATOM 126 CA GLY A 7 127.550 57.415 -18.941 1.00 0.00 C ATOM 127 C GLY A 7 127.553 57.816 -20.417 1.00 0.00 C ATOM 128 O GLY A 7 127.129 58.896 -20.779 1.00 0.00 O ATOM 0 H GLY A 7 126.742 55.446 -18.786 1.00 0.00 H new ATOM 0 HA2 GLY A 7 126.641 57.773 -18.457 1.00 0.00 H new ATOM 0 HA3 GLY A 7 128.390 57.879 -18.425 1.00 0.00 H new ATOM 132 N ARG A 8 128.028 56.952 -21.272 1.00 0.00 N ATOM 133 CA ARG A 8 128.054 57.280 -22.726 1.00 0.00 C ATOM 134 C ARG A 8 126.666 57.044 -23.323 1.00 0.00 C ATOM 135 O ARG A 8 125.833 56.381 -22.739 1.00 0.00 O ATOM 136 CB ARG A 8 129.076 56.386 -23.430 1.00 0.00 C ATOM 137 CG ARG A 8 130.459 57.035 -23.353 1.00 0.00 C ATOM 138 CD ARG A 8 131.269 56.655 -24.592 1.00 0.00 C ATOM 139 NE ARG A 8 130.666 57.295 -25.795 1.00 0.00 N ATOM 140 CZ ARG A 8 131.276 57.228 -26.948 1.00 0.00 C ATOM 141 NH1 ARG A 8 132.432 56.629 -27.040 1.00 0.00 N ATOM 142 NH2 ARG A 8 130.730 57.761 -28.007 1.00 0.00 N ATOM 0 H ARG A 8 128.399 56.034 -21.027 1.00 0.00 H new ATOM 0 HA ARG A 8 128.334 58.325 -22.862 1.00 0.00 H new ATOM 0 HB2 ARG A 8 129.098 55.402 -22.962 1.00 0.00 H new ATOM 0 HB3 ARG A 8 128.789 56.238 -24.471 1.00 0.00 H new ATOM 0 HG2 ARG A 8 130.361 58.119 -23.288 1.00 0.00 H new ATOM 0 HG3 ARG A 8 130.977 56.707 -22.452 1.00 0.00 H new ATOM 0 HD2 ARG A 8 132.304 56.977 -24.476 1.00 0.00 H new ATOM 0 HD3 ARG A 8 131.284 55.572 -24.712 1.00 0.00 H new ATOM 0 HE ARG A 8 129.775 57.786 -25.718 1.00 0.00 H new ATOM 0 HH11 ARG A 8 132.858 56.214 -26.212 1.00 0.00 H new ATOM 0 HH12 ARG A 8 132.909 56.576 -27.940 1.00 0.00 H new ATOM 0 HH21 ARG A 8 129.827 58.230 -27.934 1.00 0.00 H new ATOM 0 HH22 ARG A 8 131.206 57.709 -28.907 1.00 0.00 H new ATOM 156 N ARG A 9 126.407 57.589 -24.480 1.00 0.00 N ATOM 157 CA ARG A 9 125.068 57.400 -25.106 1.00 0.00 C ATOM 158 C ARG A 9 125.081 56.163 -26.007 1.00 0.00 C ATOM 159 O ARG A 9 125.831 56.086 -26.961 1.00 0.00 O ATOM 160 CB ARG A 9 124.714 58.631 -25.943 1.00 0.00 C ATOM 161 CG ARG A 9 123.199 58.689 -26.152 1.00 0.00 C ATOM 162 CD ARG A 9 122.899 59.072 -27.602 1.00 0.00 C ATOM 163 NE ARG A 9 123.870 60.107 -28.056 1.00 0.00 N ATOM 164 CZ ARG A 9 123.826 60.550 -29.282 1.00 0.00 C ATOM 165 NH1 ARG A 9 122.925 60.093 -30.109 1.00 0.00 N ATOM 166 NH2 ARG A 9 124.682 61.451 -29.680 1.00 0.00 N ATOM 0 H ARG A 9 127.063 58.156 -25.018 1.00 0.00 H new ATOM 0 HA ARG A 9 124.325 57.265 -24.320 1.00 0.00 H new ATOM 0 HB2 ARG A 9 125.057 59.536 -25.441 1.00 0.00 H new ATOM 0 HB3 ARG A 9 125.223 58.588 -26.906 1.00 0.00 H new ATOM 0 HG2 ARG A 9 122.752 57.722 -25.920 1.00 0.00 H new ATOM 0 HG3 ARG A 9 122.755 59.417 -25.473 1.00 0.00 H new ATOM 0 HD2 ARG A 9 122.964 58.192 -28.242 1.00 0.00 H new ATOM 0 HD3 ARG A 9 121.881 59.452 -27.685 1.00 0.00 H new ATOM 0 HE ARG A 9 124.569 60.469 -27.408 1.00 0.00 H new ATOM 0 HH11 ARG A 9 122.256 59.390 -29.796 1.00 0.00 H new ATOM 0 HH12 ARG A 9 122.890 60.439 -31.068 1.00 0.00 H new ATOM 0 HH21 ARG A 9 125.385 61.808 -29.033 1.00 0.00 H new ATOM 0 HH22 ARG A 9 124.648 61.798 -30.639 1.00 0.00 H new ATOM 180 N ILE A 10 124.247 55.203 -25.719 1.00 0.00 N ATOM 181 CA ILE A 10 124.198 53.977 -26.564 1.00 0.00 C ATOM 182 C ILE A 10 122.792 53.847 -27.147 1.00 0.00 C ATOM 183 O ILE A 10 121.808 53.917 -26.438 1.00 0.00 O ATOM 184 CB ILE A 10 124.511 52.750 -25.708 1.00 0.00 C ATOM 185 CG1 ILE A 10 124.011 51.492 -26.423 1.00 0.00 C ATOM 186 CG2 ILE A 10 123.808 52.882 -24.358 1.00 0.00 C ATOM 187 CD1 ILE A 10 124.637 50.254 -25.779 1.00 0.00 C ATOM 0 H ILE A 10 123.596 55.214 -24.934 1.00 0.00 H new ATOM 0 HA ILE A 10 124.933 54.047 -27.366 1.00 0.00 H new ATOM 0 HB ILE A 10 125.587 52.677 -25.552 1.00 0.00 H new ATOM 0 HG12 ILE A 10 122.924 51.435 -26.364 1.00 0.00 H new ATOM 0 HG13 ILE A 10 124.271 51.535 -27.481 1.00 0.00 H new ATOM 0 HG21 ILE A 10 124.030 52.008 -23.745 1.00 0.00 H new ATOM 0 HG22 ILE A 10 124.161 53.780 -23.850 1.00 0.00 H new ATOM 0 HG23 ILE A 10 122.731 52.952 -24.514 1.00 0.00 H new ATOM 0 HD11 ILE A 10 124.280 49.359 -26.289 1.00 0.00 H new ATOM 0 HD12 ILE A 10 125.722 50.310 -25.862 1.00 0.00 H new ATOM 0 HD13 ILE A 10 124.355 50.209 -24.727 1.00 0.00 H new ATOM 199 N ARG A 11 122.684 53.672 -28.436 1.00 0.00 N ATOM 200 CA ARG A 11 121.333 53.533 -29.051 1.00 0.00 C ATOM 201 C ARG A 11 121.209 52.179 -29.750 1.00 0.00 C ATOM 202 O ARG A 11 122.114 51.732 -30.425 1.00 0.00 O ATOM 203 CB ARG A 11 121.133 54.642 -30.081 1.00 0.00 C ATOM 204 CG ARG A 11 121.632 55.965 -29.500 1.00 0.00 C ATOM 205 CD ARG A 11 121.800 56.988 -30.622 1.00 0.00 C ATOM 206 NE ARG A 11 120.458 57.456 -31.065 1.00 0.00 N ATOM 207 CZ ARG A 11 120.354 58.254 -32.092 1.00 0.00 C ATOM 208 NH1 ARG A 11 121.427 58.660 -32.712 1.00 0.00 N ATOM 209 NH2 ARG A 11 119.176 58.645 -32.495 1.00 0.00 N ATOM 0 H ARG A 11 123.468 53.619 -29.087 1.00 0.00 H new ATOM 0 HA ARG A 11 120.578 53.605 -28.268 1.00 0.00 H new ATOM 0 HB2 ARG A 11 121.675 54.406 -30.997 1.00 0.00 H new ATOM 0 HB3 ARG A 11 120.079 54.722 -30.346 1.00 0.00 H new ATOM 0 HG2 ARG A 11 120.926 56.337 -28.758 1.00 0.00 H new ATOM 0 HG3 ARG A 11 122.582 55.813 -28.988 1.00 0.00 H new ATOM 0 HD2 ARG A 11 122.396 57.832 -30.274 1.00 0.00 H new ATOM 0 HD3 ARG A 11 122.337 56.542 -31.459 1.00 0.00 H new ATOM 0 HE ARG A 11 119.621 57.153 -30.566 1.00 0.00 H new ATOM 0 HH11 ARG A 11 122.346 58.354 -32.394 1.00 0.00 H new ATOM 0 HH12 ARG A 11 121.347 59.284 -33.515 1.00 0.00 H new ATOM 0 HH21 ARG A 11 118.339 58.327 -32.007 1.00 0.00 H new ATOM 0 HH22 ARG A 11 119.093 59.269 -33.298 1.00 0.00 H new ATOM 223 N ILE A 12 120.085 51.538 -29.605 1.00 0.00 N ATOM 224 CA ILE A 12 119.886 50.218 -30.262 1.00 0.00 C ATOM 225 C ILE A 12 118.550 50.239 -31.009 1.00 0.00 C ATOM 226 O ILE A 12 117.498 50.261 -30.398 1.00 0.00 O ATOM 227 CB ILE A 12 119.858 49.124 -29.194 1.00 0.00 C ATOM 228 CG1 ILE A 12 121.141 49.189 -28.359 1.00 0.00 C ATOM 229 CG2 ILE A 12 119.746 47.757 -29.870 1.00 0.00 C ATOM 230 CD1 ILE A 12 122.262 48.444 -29.087 1.00 0.00 C ATOM 0 H ILE A 12 119.292 51.873 -29.057 1.00 0.00 H new ATOM 0 HA ILE A 12 120.698 50.019 -30.961 1.00 0.00 H new ATOM 0 HB ILE A 12 118.999 49.273 -28.540 1.00 0.00 H new ATOM 0 HG12 ILE A 12 121.428 50.228 -28.194 1.00 0.00 H new ATOM 0 HG13 ILE A 12 120.972 48.745 -27.378 1.00 0.00 H new ATOM 0 HG21 ILE A 12 119.726 46.976 -29.110 1.00 0.00 H new ATOM 0 HG22 ILE A 12 118.829 47.716 -30.457 1.00 0.00 H new ATOM 0 HG23 ILE A 12 120.603 47.604 -30.525 1.00 0.00 H new ATOM 0 HD11 ILE A 12 123.175 48.490 -28.493 1.00 0.00 H new ATOM 0 HD12 ILE A 12 121.974 47.402 -29.229 1.00 0.00 H new ATOM 0 HD13 ILE A 12 122.437 48.908 -30.058 1.00 0.00 H new