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+ -160:sc= 1.1 (180deg=0.788) 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 1 116.048 52.607 -29.977 1.00 0.00 N ATOM 2 CA ARG A 1 116.405 52.056 -28.639 1.00 0.00 C ATOM 3 C ARG A 1 117.701 52.708 -28.153 1.00 0.00 C ATOM 4 O ARG A 1 118.788 52.236 -28.429 1.00 0.00 O ATOM 5 CB ARG A 1 116.608 50.542 -28.739 1.00 0.00 C ATOM 6 CG ARG A 1 116.061 49.875 -27.475 1.00 0.00 C ATOM 7 CD ARG A 1 116.736 48.516 -27.281 1.00 0.00 C ATOM 8 NE ARG A 1 115.850 47.627 -26.477 1.00 0.00 N ATOM 9 CZ ARG A 1 116.213 46.400 -26.225 1.00 0.00 C ATOM 10 NH1 ARG A 1 117.353 45.954 -26.675 1.00 0.00 N ATOM 11 NH2 ARG A 1 115.439 45.619 -25.522 1.00 0.00 N ATOM 0 H1 ARG A 1 115.038 52.443 -30.162 1.00 0.00 H new ATOM 0 H2 ARG A 1 116.242 53.629 -29.995 1.00 0.00 H new ATOM 0 H3 ARG A 1 116.615 52.134 -30.710 1.00 0.00 H new ATOM 0 HA ARG A 1 115.599 52.266 -27.936 1.00 0.00 H new ATOM 0 HB2 ARG A 1 116.098 50.152 -29.620 1.00 0.00 H new ATOM 0 HB3 ARG A 1 117.667 50.312 -28.856 1.00 0.00 H new ATOM 0 HG2 ARG A 1 116.243 50.510 -26.608 1.00 0.00 H new ATOM 0 HG3 ARG A 1 114.981 49.748 -27.556 1.00 0.00 H new ATOM 0 HD2 ARG A 1 116.943 48.060 -28.249 1.00 0.00 H new ATOM 0 HD3 ARG A 1 117.694 48.643 -26.777 1.00 0.00 H new ATOM 0 HE ARG A 1 114.960 47.978 -26.124 1.00 0.00 H new ATOM 0 HH11 ARG A 1 117.959 46.565 -27.223 1.00 0.00 H new ATOM 0 HH12 ARG A 1 117.639 44.995 -26.479 1.00 0.00 H new ATOM 0 HH21 ARG A 1 114.548 45.968 -25.168 1.00 0.00 H new ATOM 0 HH22 ARG A 1 115.725 44.660 -25.326 1.00 0.00 H new ATOM 25 N VAL A 2 117.597 53.785 -27.425 1.00 0.00 N ATOM 26 CA VAL A 2 118.825 54.483 -26.957 1.00 0.00 C ATOM 27 C VAL A 2 119.091 54.122 -25.494 1.00 0.00 C ATOM 28 O VAL A 2 118.315 54.432 -24.614 1.00 0.00 O ATOM 29 CB VAL A 2 118.637 55.996 -27.080 1.00 0.00 C ATOM 30 CG1 VAL A 2 117.161 56.353 -26.890 1.00 0.00 C ATOM 31 CG2 VAL A 2 119.471 56.699 -26.007 1.00 0.00 C ATOM 0 H VAL A 2 116.717 54.211 -27.135 1.00 0.00 H new ATOM 0 HA VAL A 2 119.671 54.173 -27.570 1.00 0.00 H new ATOM 0 HB VAL A 2 118.961 56.320 -28.069 1.00 0.00 H new ATOM 0 HG11 VAL A 2 117.033 57.432 -26.979 1.00 0.00 H new ATOM 0 HG12 VAL A 2 116.565 55.853 -27.653 1.00 0.00 H new ATOM 0 HG13 VAL A 2 116.832 56.029 -25.903 1.00 0.00 H new ATOM 0 HG21 VAL A 2 119.339 57.778 -26.092 1.00 0.00 H new ATOM 0 HG22 VAL A 2 119.146 56.370 -25.020 1.00 0.00 H new ATOM 0 HG23 VAL A 2 120.523 56.450 -26.143 1.00 0.00 H new ATOM 41 N ARG A 3 120.187 53.468 -25.229 1.00 0.00 N ATOM 42 CA ARG A 3 120.525 53.127 -23.819 1.00 0.00 C ATOM 43 C ARG A 3 121.973 53.528 -23.537 1.00 0.00 C ATOM 44 O ARG A 3 122.723 53.856 -24.436 1.00 0.00 O ATOM 45 CB ARG A 3 120.358 51.619 -23.599 1.00 0.00 C ATOM 46 CG ARG A 3 119.267 51.078 -24.525 1.00 0.00 C ATOM 47 CD ARG A 3 119.905 50.192 -25.598 1.00 0.00 C ATOM 48 NE ARG A 3 120.002 48.793 -25.093 1.00 0.00 N ATOM 49 CZ ARG A 3 120.780 47.934 -25.694 1.00 0.00 C ATOM 50 NH1 ARG A 3 121.470 48.302 -26.739 1.00 0.00 N ATOM 51 NH2 ARG A 3 120.870 46.711 -25.249 1.00 0.00 N ATOM 0 H ARG A 3 120.862 53.155 -25.926 1.00 0.00 H new ATOM 0 HA ARG A 3 119.858 53.664 -23.144 1.00 0.00 H new ATOM 0 HB2 ARG A 3 121.300 51.107 -23.794 1.00 0.00 H new ATOM 0 HB3 ARG A 3 120.097 51.421 -22.560 1.00 0.00 H new ATOM 0 HG2 ARG A 3 118.538 50.506 -23.951 1.00 0.00 H new ATOM 0 HG3 ARG A 3 118.728 51.903 -24.992 1.00 0.00 H new ATOM 0 HD2 ARG A 3 119.309 50.220 -26.510 1.00 0.00 H new ATOM 0 HD3 ARG A 3 120.896 50.568 -25.853 1.00 0.00 H new ATOM 0 HE ARG A 3 119.460 48.507 -24.278 1.00 0.00 H new ATOM 0 HH11 ARG A 3 121.401 49.259 -27.085 1.00 0.00 H new ATOM 0 HH12 ARG A 3 122.078 47.632 -27.210 1.00 0.00 H new ATOM 0 HH21 ARG A 3 120.332 46.425 -24.431 1.00 0.00 H new ATOM 0 HH22 ARG A 3 121.478 46.041 -25.719 1.00 0.00 H new ATOM 65 N THR A 4 122.373 53.509 -22.296 1.00 0.00 N ATOM 66 CA THR A 4 123.772 53.893 -21.960 1.00 0.00 C ATOM 67 C THR A 4 124.373 52.863 -21.002 1.00 0.00 C ATOM 68 O THR A 4 123.701 52.340 -20.135 1.00 0.00 O ATOM 69 CB THR A 4 123.776 55.270 -21.294 1.00 0.00 C ATOM 70 OG1 THR A 4 122.585 55.430 -20.536 1.00 0.00 O ATOM 71 CG2 THR A 4 123.852 56.357 -22.367 1.00 0.00 C ATOM 0 H THR A 4 121.792 53.244 -21.501 1.00 0.00 H new ATOM 0 HA THR A 4 124.366 53.927 -22.873 1.00 0.00 H new ATOM 0 HB THR A 4 124.640 55.354 -20.635 1.00 0.00 H new ATOM 0 HG1 THR A 4 122.586 56.311 -20.107 1.00 0.00 H new ATOM 0 HG21 THR A 4 123.855 57.338 -21.892 1.00 0.00 H new ATOM 0 HG22 THR A 4 124.766 56.232 -22.947 1.00 0.00 H new ATOM 0 HG23 THR A 4 122.989 56.277 -23.028 1.00 0.00 H new ATOM 79 N ARG A 5 125.636 52.570 -21.150 1.00 0.00 N ATOM 80 CA ARG A 5 126.287 51.585 -20.241 1.00 0.00 C ATOM 81 C ARG A 5 127.682 52.089 -19.860 1.00 0.00 C ATOM 82 O ARG A 5 128.341 52.757 -20.631 1.00 0.00 O ATOM 83 CB ARG A 5 126.408 50.235 -20.949 1.00 0.00 C ATOM 84 CG ARG A 5 127.382 50.359 -22.122 1.00 0.00 C ATOM 85 CD ARG A 5 127.521 49.003 -22.815 1.00 0.00 C ATOM 86 NE ARG A 5 128.468 48.147 -22.046 1.00 0.00 N ATOM 87 CZ ARG A 5 128.014 47.323 -21.142 1.00 0.00 C ATOM 88 NH1 ARG A 5 126.734 47.262 -20.898 1.00 0.00 N ATOM 89 NH2 ARG A 5 128.842 46.559 -20.482 1.00 0.00 N ATOM 0 H ARG A 5 126.246 52.971 -21.862 1.00 0.00 H new ATOM 0 HA ARG A 5 125.683 51.468 -19.341 1.00 0.00 H new ATOM 0 HB2 ARG A 5 126.759 49.476 -20.250 1.00 0.00 H new ATOM 0 HB3 ARG A 5 125.431 49.911 -21.307 1.00 0.00 H new ATOM 0 HG2 ARG A 5 127.022 51.106 -22.830 1.00 0.00 H new ATOM 0 HG3 ARG A 5 128.355 50.699 -21.766 1.00 0.00 H new ATOM 0 HD2 ARG A 5 126.548 48.516 -22.884 1.00 0.00 H new ATOM 0 HD3 ARG A 5 127.882 49.139 -23.834 1.00 0.00 H new ATOM 0 HE ARG A 5 129.470 48.205 -22.226 1.00 0.00 H new ATOM 0 HH11 ARG A 5 126.087 47.859 -21.414 1.00 0.00 H new ATOM 0 HH12 ARG A 5 126.380 46.618 -20.191 1.00 0.00 H new ATOM 0 HH21 ARG A 5 129.843 46.607 -20.673 1.00 0.00 H new ATOM 0 HH22 ARG A 5 128.488 45.915 -19.775 1.00 0.00 H new ATOM 103 N LYS A 6 128.135 51.772 -18.679 1.00 0.00 N ATOM 104 CA LYS A 6 129.492 52.221 -18.255 1.00 0.00 C ATOM 105 C LYS A 6 129.725 53.660 -18.723 1.00 0.00 C ATOM 106 O LYS A 6 130.843 54.068 -18.968 1.00 0.00 O ATOM 107 CB LYS A 6 130.549 51.304 -18.876 1.00 0.00 C ATOM 108 CG LYS A 6 129.952 49.912 -19.096 1.00 0.00 C ATOM 109 CD LYS A 6 129.469 49.345 -17.760 1.00 0.00 C ATOM 110 CE LYS A 6 129.127 47.863 -17.927 1.00 0.00 C ATOM 111 NZ LYS A 6 129.091 47.208 -16.587 1.00 0.00 N ATOM 0 H LYS A 6 127.625 51.221 -17.989 1.00 0.00 H new ATOM 0 HA LYS A 6 129.566 52.178 -17.168 1.00 0.00 H new ATOM 0 HB2 LYS A 6 130.893 51.718 -19.824 1.00 0.00 H new ATOM 0 HB3 LYS A 6 131.419 51.239 -18.222 1.00 0.00 H new ATOM 0 HG2 LYS A 6 129.122 49.968 -19.800 1.00 0.00 H new ATOM 0 HG3 LYS A 6 130.698 49.250 -19.535 1.00 0.00 H new ATOM 0 HD2 LYS A 6 130.241 49.467 -17.001 1.00 0.00 H new ATOM 0 HD3 LYS A 6 128.593 49.894 -17.415 1.00 0.00 H new ATOM 0 HE2 LYS A 6 128.162 47.755 -18.423 1.00 0.00 H new ATOM 0 HE3 LYS A 6 129.868 47.377 -18.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 128.859 46.201 -16.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 130.021 47.300 -16.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 128.368 47.666 -15.996 1.00 0.00 H new ATOM 125 N GLY A 7 128.678 54.429 -18.851 1.00 0.00 N ATOM 126 CA GLY A 7 128.843 55.842 -19.297 1.00 0.00 C ATOM 127 C GLY A 7 128.821 55.898 -20.825 1.00 0.00 C ATOM 128 O GLY A 7 128.569 56.929 -21.416 1.00 0.00 O ATOM 0 H GLY A 7 127.717 54.141 -18.666 1.00 0.00 H new ATOM 0 HA2 GLY A 7 128.044 56.460 -18.888 1.00 0.00 H new ATOM 0 HA3 GLY A 7 129.783 56.246 -18.921 1.00 0.00 H new ATOM 132 N ARG A 8 129.081 54.793 -21.470 1.00 0.00 N ATOM 133 CA ARG A 8 129.076 54.780 -22.959 1.00 0.00 C ATOM 134 C ARG A 8 127.633 54.835 -23.461 1.00 0.00 C ATOM 135 O ARG A 8 126.705 54.518 -22.746 1.00 0.00 O ATOM 136 CB ARG A 8 129.747 53.499 -23.459 1.00 0.00 C ATOM 137 CG ARG A 8 130.920 53.863 -24.372 1.00 0.00 C ATOM 138 CD ARG A 8 130.408 54.675 -25.561 1.00 0.00 C ATOM 139 NE ARG A 8 131.266 54.409 -26.750 1.00 0.00 N ATOM 140 CZ ARG A 8 131.468 55.348 -27.635 1.00 0.00 C ATOM 141 NH1 ARG A 8 130.930 56.525 -27.471 1.00 0.00 N ATOM 142 NH2 ARG A 8 132.207 55.107 -28.684 1.00 0.00 N ATOM 0 H ARG A 8 129.297 53.899 -21.029 1.00 0.00 H new ATOM 0 HA ARG A 8 129.623 55.644 -23.335 1.00 0.00 H new ATOM 0 HB2 ARG A 8 130.099 52.906 -22.615 1.00 0.00 H new ATOM 0 HB3 ARG A 8 129.027 52.886 -24.001 1.00 0.00 H new ATOM 0 HG2 ARG A 8 131.661 54.438 -23.817 1.00 0.00 H new ATOM 0 HG3 ARG A 8 131.416 52.958 -24.723 1.00 0.00 H new ATOM 0 HD2 ARG A 8 129.374 54.409 -25.779 1.00 0.00 H new ATOM 0 HD3 ARG A 8 130.420 55.738 -25.321 1.00 0.00 H new ATOM 0 HE ARG A 8 131.696 53.492 -26.873 1.00 0.00 H new ATOM 0 HH11 ARG A 8 130.352 56.712 -26.652 1.00 0.00 H new ATOM 0 HH12 ARG A 8 131.088 57.259 -28.162 1.00 0.00 H new ATOM 0 HH21 ARG A 8 132.626 54.186 -28.812 1.00 0.00 H new ATOM 0 HH22 ARG A 8 132.365 55.840 -29.376 1.00 0.00 H new ATOM 156 N ARG A 9 127.435 55.242 -24.685 1.00 0.00 N ATOM 157 CA ARG A 9 126.047 55.341 -25.218 1.00 0.00 C ATOM 158 C ARG A 9 125.782 54.203 -26.204 1.00 0.00 C ATOM 159 O ARG A 9 126.337 54.161 -27.286 1.00 0.00 O ATOM 160 CB ARG A 9 125.868 56.682 -25.934 1.00 0.00 C ATOM 161 CG ARG A 9 124.393 56.874 -26.299 1.00 0.00 C ATOM 162 CD ARG A 9 124.209 58.228 -26.985 1.00 0.00 C ATOM 163 NE ARG A 9 125.244 59.180 -26.493 1.00 0.00 N ATOM 164 CZ ARG A 9 125.640 60.164 -27.254 1.00 0.00 C ATOM 165 NH1 ARG A 9 125.161 60.288 -28.461 1.00 0.00 N ATOM 166 NH2 ARG A 9 126.513 61.024 -26.806 1.00 0.00 N ATOM 0 H ARG A 9 128.172 55.510 -25.337 1.00 0.00 H new ATOM 0 HA ARG A 9 125.343 55.269 -24.389 1.00 0.00 H new ATOM 0 HB2 ARG A 9 126.204 57.497 -25.292 1.00 0.00 H new ATOM 0 HB3 ARG A 9 126.483 56.711 -26.834 1.00 0.00 H new ATOM 0 HG2 ARG A 9 124.064 56.072 -26.960 1.00 0.00 H new ATOM 0 HG3 ARG A 9 123.776 56.822 -25.402 1.00 0.00 H new ATOM 0 HD2 ARG A 9 124.290 58.114 -28.066 1.00 0.00 H new ATOM 0 HD3 ARG A 9 123.213 58.619 -26.779 1.00 0.00 H new ATOM 0 HE ARG A 9 125.643 59.063 -25.562 1.00 0.00 H new ATOM 0 HH11 ARG A 9 124.477 59.616 -28.810 1.00 0.00 H new ATOM 0 HH12 ARG A 9 125.470 61.057 -29.056 1.00 0.00 H new ATOM 0 HH21 ARG A 9 126.886 60.927 -25.862 1.00 0.00 H new ATOM 0 HH22 ARG A 9 126.823 61.793 -27.400 1.00 0.00 H new ATOM 180 N ILE A 10 124.927 53.285 -25.846 1.00 0.00 N ATOM 181 CA ILE A 10 124.580 52.179 -26.781 1.00 0.00 C ATOM 182 C ILE A 10 123.159 52.408 -27.296 1.00 0.00 C ATOM 183 O ILE A 10 122.192 52.120 -26.620 1.00 0.00 O ATOM 184 CB ILE A 10 124.646 50.843 -26.044 1.00 0.00 C ATOM 185 CG1 ILE A 10 123.687 50.874 -24.851 1.00 0.00 C ATOM 186 CG2 ILE A 10 126.072 50.609 -25.545 1.00 0.00 C ATOM 187 CD1 ILE A 10 124.486 51.021 -23.554 1.00 0.00 C ATOM 0 H ILE A 10 124.453 53.254 -24.944 1.00 0.00 H new ATOM 0 HA ILE A 10 125.283 52.160 -27.614 1.00 0.00 H new ATOM 0 HB ILE A 10 124.360 50.037 -26.720 1.00 0.00 H new ATOM 0 HG12 ILE A 10 122.988 51.704 -24.955 1.00 0.00 H new ATOM 0 HG13 ILE A 10 123.095 49.959 -24.824 1.00 0.00 H new ATOM 0 HG21 ILE A 10 126.121 49.656 -25.019 1.00 0.00 H new ATOM 0 HG22 ILE A 10 126.756 50.591 -26.393 1.00 0.00 H new ATOM 0 HG23 ILE A 10 126.357 51.413 -24.867 1.00 0.00 H new ATOM 0 HD11 ILE A 10 123.802 51.043 -22.706 1.00 0.00 H new ATOM 0 HD12 ILE A 10 125.168 50.177 -23.449 1.00 0.00 H new ATOM 0 HD13 ILE A 10 125.058 51.948 -23.582 1.00 0.00 H new ATOM 199 N ARG A 11 123.021 52.935 -28.481 1.00 0.00 N ATOM 200 CA ARG A 11 121.657 53.220 -29.008 1.00 0.00 C ATOM 201 C ARG A 11 121.394 52.392 -30.264 1.00 0.00 C ATOM 202 O ARG A 11 122.130 52.455 -31.229 1.00 0.00 O ATOM 203 CB ARG A 11 121.553 54.703 -29.361 1.00 0.00 C ATOM 204 CG ARG A 11 122.844 55.148 -30.046 1.00 0.00 C ATOM 205 CD ARG A 11 122.508 56.005 -31.267 1.00 0.00 C ATOM 206 NE ARG A 11 123.248 57.293 -31.182 1.00 0.00 N ATOM 207 CZ ARG A 11 122.985 58.132 -30.219 1.00 0.00 C ATOM 208 NH1 ARG A 11 122.053 57.854 -29.349 1.00 0.00 N ATOM 209 NH2 ARG A 11 123.653 59.249 -30.128 1.00 0.00 N ATOM 0 H ARG A 11 123.790 53.180 -29.105 1.00 0.00 H new ATOM 0 HA ARG A 11 120.922 52.962 -28.246 1.00 0.00 H new ATOM 0 HB2 ARG A 11 120.701 54.874 -30.019 1.00 0.00 H new ATOM 0 HB3 ARG A 11 121.383 55.293 -28.460 1.00 0.00 H new ATOM 0 HG2 ARG A 11 123.460 55.716 -29.349 1.00 0.00 H new ATOM 0 HG3 ARG A 11 123.425 54.277 -30.349 1.00 0.00 H new ATOM 0 HD2 ARG A 11 122.778 55.477 -32.182 1.00 0.00 H new ATOM 0 HD3 ARG A 11 121.435 56.191 -31.311 1.00 0.00 H new ATOM 0 HE ARG A 11 123.960 57.519 -31.876 1.00 0.00 H new ATOM 0 HH11 ARG A 11 121.531 56.981 -29.422 1.00 0.00 H new ATOM 0 HH12 ARG A 11 121.847 58.510 -28.595 1.00 0.00 H new ATOM 0 HH21 ARG A 11 124.380 59.465 -30.810 1.00 0.00 H new ATOM 0 HH22 ARG A 11 123.448 59.906 -29.375 1.00 0.00 H new ATOM 223 N ILE A 12 120.336 51.632 -30.265 1.00 0.00 N ATOM 224 CA ILE A 12 119.973 50.853 -31.480 1.00 0.00 C ATOM 225 C ILE A 12 118.781 51.533 -32.158 1.00 0.00 C ATOM 226 O ILE A 12 117.642 51.208 -31.885 1.00 0.00 O ATOM 227 CB ILE A 12 119.585 49.433 -31.069 1.00 0.00 C ATOM 228 CG1 ILE A 12 120.282 49.071 -29.753 1.00 0.00 C ATOM 229 CG2 ILE A 12 120.007 48.454 -32.166 1.00 0.00 C ATOM 230 CD1 ILE A 12 121.797 49.028 -29.971 1.00 0.00 C ATOM 0 H ILE A 12 119.704 51.516 -29.473 1.00 0.00 H new ATOM 0 HA ILE A 12 120.818 50.812 -32.168 1.00 0.00 H new ATOM 0 HB ILE A 12 118.506 49.375 -30.929 1.00 0.00 H new ATOM 0 HG12 ILE A 12 120.035 49.804 -28.985 1.00 0.00 H new ATOM 0 HG13 ILE A 12 119.928 48.104 -29.396 1.00 0.00 H new ATOM 0 HG21 ILE A 12 119.731 47.440 -31.875 1.00 0.00 H new ATOM 0 HG22 ILE A 12 119.505 48.713 -33.098 1.00 0.00 H new ATOM 0 HG23 ILE A 12 121.086 48.510 -32.308 1.00 0.00 H new ATOM 0 HD11 ILE A 12 122.292 48.771 -29.035 1.00 0.00 H new ATOM 0 HD12 ILE A 12 122.035 48.278 -30.725 1.00 0.00 H new ATOM 0 HD13 ILE A 12 122.144 50.005 -30.308 1.00 0.00 H new