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+ -158:sc= 0.926 (180deg=0.553) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0789 (180deg=-0.355) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 116.604 53.593 -29.722 1.00 0.00 N ATOM 2 CA ARG A 1 116.915 53.053 -28.369 1.00 0.00 C ATOM 3 C ARG A 1 118.263 53.605 -27.901 1.00 0.00 C ATOM 4 O ARG A 1 119.312 53.148 -28.319 1.00 0.00 O ATOM 5 CB ARG A 1 116.986 51.525 -28.424 1.00 0.00 C ATOM 6 CG ARG A 1 115.605 50.944 -28.112 1.00 0.00 C ATOM 7 CD ARG A 1 115.467 49.571 -28.773 1.00 0.00 C ATOM 8 NE ARG A 1 116.445 48.624 -28.166 1.00 0.00 N ATOM 9 CZ ARG A 1 116.097 47.899 -27.139 1.00 0.00 C ATOM 10 NH1 ARG A 1 114.896 48.011 -26.640 1.00 0.00 N ATOM 11 NH2 ARG A 1 116.947 47.060 -26.612 1.00 0.00 N ATOM 0 H1 ARG A 1 115.579 53.542 -29.889 1.00 0.00 H new ATOM 0 H2 ARG A 1 116.916 54.583 -29.781 1.00 0.00 H new ATOM 0 H3 ARG A 1 117.100 53.031 -30.443 1.00 0.00 H new ATOM 0 HA ARG A 1 116.131 53.353 -27.673 1.00 0.00 H new ATOM 0 HB2 ARG A 1 117.316 51.200 -29.411 1.00 0.00 H new ATOM 0 HB3 ARG A 1 117.719 51.157 -27.706 1.00 0.00 H new ATOM 0 HG2 ARG A 1 115.471 50.855 -27.034 1.00 0.00 H new ATOM 0 HG3 ARG A 1 114.826 51.614 -28.476 1.00 0.00 H new ATOM 0 HD2 ARG A 1 114.452 49.194 -28.644 1.00 0.00 H new ATOM 0 HD3 ARG A 1 115.642 49.653 -29.846 1.00 0.00 H new ATOM 0 HE ARG A 1 117.385 48.543 -28.553 1.00 0.00 H new ATOM 0 HH11 ARG A 1 114.231 48.665 -27.053 1.00 0.00 H new ATOM 0 HH12 ARG A 1 114.623 47.445 -25.837 1.00 0.00 H new ATOM 0 HH21 ARG A 1 117.885 46.971 -27.003 1.00 0.00 H new ATOM 0 HH22 ARG A 1 116.673 46.494 -25.809 1.00 0.00 H new ATOM 25 N VAL A 2 118.248 54.577 -27.034 1.00 0.00 N ATOM 26 CA VAL A 2 119.529 55.172 -26.564 1.00 0.00 C ATOM 27 C VAL A 2 119.828 54.686 -25.145 1.00 0.00 C ATOM 28 O VAL A 2 119.025 54.829 -24.245 1.00 0.00 O ATOM 29 CB VAL A 2 119.422 56.698 -26.568 1.00 0.00 C ATOM 30 CG1 VAL A 2 117.998 57.118 -26.199 1.00 0.00 C ATOM 31 CG2 VAL A 2 120.404 57.275 -25.546 1.00 0.00 C ATOM 0 H VAL A 2 117.405 54.985 -26.630 1.00 0.00 H new ATOM 0 HA VAL A 2 120.334 54.865 -27.232 1.00 0.00 H new ATOM 0 HB VAL A 2 119.661 57.075 -27.562 1.00 0.00 H new ATOM 0 HG11 VAL A 2 117.927 58.206 -26.203 1.00 0.00 H new ATOM 0 HG12 VAL A 2 117.297 56.706 -26.925 1.00 0.00 H new ATOM 0 HG13 VAL A 2 117.754 56.742 -25.205 1.00 0.00 H new ATOM 0 HG21 VAL A 2 120.331 58.363 -25.545 1.00 0.00 H new ATOM 0 HG22 VAL A 2 120.162 56.895 -24.554 1.00 0.00 H new ATOM 0 HG23 VAL A 2 121.419 56.979 -25.810 1.00 0.00 H new ATOM 41 N ARG A 3 120.980 54.112 -24.937 1.00 0.00 N ATOM 42 CA ARG A 3 121.340 53.641 -23.572 1.00 0.00 C ATOM 43 C ARG A 3 122.825 53.907 -23.322 1.00 0.00 C ATOM 44 O ARG A 3 123.616 53.976 -24.242 1.00 0.00 O ATOM 45 CB ARG A 3 121.059 52.140 -23.454 1.00 0.00 C ATOM 46 CG ARG A 3 120.130 51.695 -24.585 1.00 0.00 C ATOM 47 CD ARG A 3 119.878 50.190 -24.473 1.00 0.00 C ATOM 48 NE ARG A 3 118.531 49.953 -23.881 1.00 0.00 N ATOM 49 CZ ARG A 3 117.925 48.814 -24.073 1.00 0.00 C ATOM 50 NH1 ARG A 3 118.507 47.876 -24.769 1.00 0.00 N ATOM 51 NH2 ARG A 3 116.738 48.611 -23.568 1.00 0.00 N ATOM 0 H ARG A 3 121.687 53.949 -25.654 1.00 0.00 H new ATOM 0 HA ARG A 3 120.744 54.176 -22.833 1.00 0.00 H new ATOM 0 HB2 ARG A 3 121.994 51.581 -23.498 1.00 0.00 H new ATOM 0 HB3 ARG A 3 120.602 51.921 -22.489 1.00 0.00 H new ATOM 0 HG2 ARG A 3 119.186 52.238 -24.530 1.00 0.00 H new ATOM 0 HG3 ARG A 3 120.577 51.929 -25.551 1.00 0.00 H new ATOM 0 HD2 ARG A 3 119.941 49.726 -25.457 1.00 0.00 H new ATOM 0 HD3 ARG A 3 120.646 49.727 -23.853 1.00 0.00 H new ATOM 0 HE ARG A 3 118.083 50.682 -23.326 1.00 0.00 H new ATOM 0 HH11 ARG A 3 119.435 48.034 -25.162 1.00 0.00 H new ATOM 0 HH12 ARG A 3 118.034 46.985 -24.920 1.00 0.00 H new ATOM 0 HH21 ARG A 3 116.284 49.344 -23.023 1.00 0.00 H new ATOM 0 HH22 ARG A 3 116.265 47.720 -23.719 1.00 0.00 H new ATOM 65 N THR A 4 123.210 54.057 -22.086 1.00 0.00 N ATOM 66 CA THR A 4 124.643 54.331 -21.782 1.00 0.00 C ATOM 67 C THR A 4 125.246 53.143 -21.031 1.00 0.00 C ATOM 68 O THR A 4 124.745 52.722 -20.008 1.00 0.00 O ATOM 69 CB THR A 4 124.748 55.587 -20.915 1.00 0.00 C ATOM 70 OG1 THR A 4 123.809 56.552 -21.368 1.00 0.00 O ATOM 71 CG2 THR A 4 126.162 56.161 -21.015 1.00 0.00 C ATOM 0 H THR A 4 122.596 54.002 -21.273 1.00 0.00 H new ATOM 0 HA THR A 4 125.187 54.483 -22.714 1.00 0.00 H new ATOM 0 HB THR A 4 124.535 55.332 -19.877 1.00 0.00 H new ATOM 0 HG1 THR A 4 123.873 57.357 -20.813 1.00 0.00 H new ATOM 0 HG21 THR A 4 126.236 57.056 -20.397 1.00 0.00 H new ATOM 0 HG22 THR A 4 126.881 55.419 -20.667 1.00 0.00 H new ATOM 0 HG23 THR A 4 126.378 56.417 -22.052 1.00 0.00 H new ATOM 79 N ARG A 5 126.323 52.601 -21.531 1.00 0.00 N ATOM 80 CA ARG A 5 126.971 51.451 -20.840 1.00 0.00 C ATOM 81 C ARG A 5 128.338 51.883 -20.305 1.00 0.00 C ATOM 82 O ARG A 5 129.180 52.360 -21.040 1.00 0.00 O ATOM 83 CB ARG A 5 127.152 50.296 -21.828 1.00 0.00 C ATOM 84 CG ARG A 5 126.286 49.113 -21.396 1.00 0.00 C ATOM 85 CD ARG A 5 126.829 47.827 -22.021 1.00 0.00 C ATOM 86 NE ARG A 5 127.077 46.821 -20.951 1.00 0.00 N ATOM 87 CZ ARG A 5 128.300 46.517 -20.612 1.00 0.00 C ATOM 88 NH1 ARG A 5 129.305 47.079 -21.226 1.00 0.00 N ATOM 89 NH2 ARG A 5 128.518 45.654 -19.658 1.00 0.00 N ATOM 0 H ARG A 5 126.782 52.906 -22.389 1.00 0.00 H new ATOM 0 HA ARG A 5 126.342 51.124 -20.012 1.00 0.00 H new ATOM 0 HB2 ARG A 5 126.874 50.616 -22.832 1.00 0.00 H new ATOM 0 HB3 ARG A 5 128.200 49.998 -21.867 1.00 0.00 H new ATOM 0 HG2 ARG A 5 126.283 49.029 -20.309 1.00 0.00 H new ATOM 0 HG3 ARG A 5 125.253 49.272 -21.706 1.00 0.00 H new ATOM 0 HD2 ARG A 5 126.117 47.434 -22.747 1.00 0.00 H new ATOM 0 HD3 ARG A 5 127.753 48.034 -22.561 1.00 0.00 H new ATOM 0 HE ARG A 5 126.291 46.370 -20.483 1.00 0.00 H new ATOM 0 HH11 ARG A 5 129.134 47.755 -21.970 1.00 0.00 H new ATOM 0 HH12 ARG A 5 130.261 46.842 -20.962 1.00 0.00 H new ATOM 0 HH21 ARG A 5 127.732 45.217 -19.177 1.00 0.00 H new ATOM 0 HH22 ARG A 5 129.474 45.417 -19.394 1.00 0.00 H new ATOM 103 N LYS A 6 128.565 51.719 -19.031 1.00 0.00 N ATOM 104 CA LYS A 6 129.881 52.110 -18.451 1.00 0.00 C ATOM 105 C LYS A 6 130.319 53.456 -19.033 1.00 0.00 C ATOM 106 O LYS A 6 131.494 53.724 -19.187 1.00 0.00 O ATOM 107 CB LYS A 6 130.925 51.043 -18.792 1.00 0.00 C ATOM 108 CG LYS A 6 130.229 49.823 -19.399 1.00 0.00 C ATOM 109 CD LYS A 6 131.110 48.586 -19.213 1.00 0.00 C ATOM 110 CE LYS A 6 130.524 47.701 -18.111 1.00 0.00 C ATOM 111 NZ LYS A 6 130.406 48.489 -16.852 1.00 0.00 N ATOM 0 H LYS A 6 127.896 51.331 -18.366 1.00 0.00 H new ATOM 0 HA LYS A 6 129.788 52.197 -17.368 1.00 0.00 H new ATOM 0 HB2 LYS A 6 131.655 51.445 -19.494 1.00 0.00 H new ATOM 0 HB3 LYS A 6 131.472 50.754 -17.894 1.00 0.00 H new ATOM 0 HG2 LYS A 6 129.261 49.668 -18.921 1.00 0.00 H new ATOM 0 HG3 LYS A 6 130.038 49.990 -20.459 1.00 0.00 H new ATOM 0 HD2 LYS A 6 131.173 48.028 -20.147 1.00 0.00 H new ATOM 0 HD3 LYS A 6 132.125 48.886 -18.952 1.00 0.00 H new ATOM 0 HE2 LYS A 6 129.545 47.327 -18.412 1.00 0.00 H new ATOM 0 HE3 LYS A 6 131.162 46.832 -17.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 130.254 47.843 -16.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 131.280 49.031 -16.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 129.601 49.143 -16.926 1.00 0.00 H new ATOM 125 N GLY A 7 129.383 54.305 -19.361 1.00 0.00 N ATOM 126 CA GLY A 7 129.747 55.639 -19.917 1.00 0.00 C ATOM 127 C GLY A 7 129.613 55.608 -21.440 1.00 0.00 C ATOM 128 O GLY A 7 129.350 56.612 -22.071 1.00 0.00 O ATOM 0 H GLY A 7 128.382 54.132 -19.268 1.00 0.00 H new ATOM 0 HA2 GLY A 7 129.098 56.409 -19.499 1.00 0.00 H new ATOM 0 HA3 GLY A 7 130.768 55.896 -19.636 1.00 0.00 H new ATOM 132 N ARG A 8 129.792 54.460 -22.035 1.00 0.00 N ATOM 133 CA ARG A 8 129.682 54.364 -23.517 1.00 0.00 C ATOM 134 C ARG A 8 128.212 54.473 -23.924 1.00 0.00 C ATOM 135 O ARG A 8 127.419 53.590 -23.664 1.00 0.00 O ATOM 136 CB ARG A 8 130.247 53.021 -23.983 1.00 0.00 C ATOM 137 CG ARG A 8 131.382 53.264 -24.979 1.00 0.00 C ATOM 138 CD ARG A 8 130.805 53.815 -26.284 1.00 0.00 C ATOM 139 NE ARG A 8 131.374 55.167 -26.546 1.00 0.00 N ATOM 140 CZ ARG A 8 131.597 55.557 -27.772 1.00 0.00 C ATOM 141 NH1 ARG A 8 131.301 54.770 -28.771 1.00 0.00 N ATOM 142 NH2 ARG A 8 132.117 56.732 -27.999 1.00 0.00 N ATOM 0 H ARG A 8 130.010 53.585 -21.558 1.00 0.00 H new ATOM 0 HA ARG A 8 130.247 55.173 -23.980 1.00 0.00 H new ATOM 0 HB2 ARG A 8 130.614 52.452 -23.129 1.00 0.00 H new ATOM 0 HB3 ARG A 8 129.462 52.426 -24.448 1.00 0.00 H new ATOM 0 HG2 ARG A 8 132.102 53.968 -24.562 1.00 0.00 H new ATOM 0 HG3 ARG A 8 131.918 52.334 -25.170 1.00 0.00 H new ATOM 0 HD2 ARG A 8 131.039 53.144 -27.110 1.00 0.00 H new ATOM 0 HD3 ARG A 8 129.718 53.872 -26.218 1.00 0.00 H new ATOM 0 HE ARG A 8 131.590 55.789 -25.767 1.00 0.00 H new ATOM 0 HH11 ARG A 8 130.896 53.851 -28.593 1.00 0.00 H new ATOM 0 HH12 ARG A 8 131.475 55.074 -29.729 1.00 0.00 H new ATOM 0 HH21 ARG A 8 132.349 57.346 -27.219 1.00 0.00 H new ATOM 0 HH22 ARG A 8 132.291 57.036 -28.957 1.00 0.00 H new ATOM 156 N ARG A 9 127.839 55.551 -24.556 1.00 0.00 N ATOM 157 CA ARG A 9 126.418 55.713 -24.975 1.00 0.00 C ATOM 158 C ARG A 9 126.102 54.759 -26.129 1.00 0.00 C ATOM 159 O ARG A 9 126.317 55.072 -27.284 1.00 0.00 O ATOM 160 CB ARG A 9 126.178 57.154 -25.430 1.00 0.00 C ATOM 161 CG ARG A 9 124.682 57.370 -25.672 1.00 0.00 C ATOM 162 CD ARG A 9 124.324 58.830 -25.388 1.00 0.00 C ATOM 163 NE ARG A 9 123.988 59.518 -26.666 1.00 0.00 N ATOM 164 CZ ARG A 9 124.923 59.752 -27.546 1.00 0.00 C ATOM 165 NH1 ARG A 9 126.147 59.364 -27.316 1.00 0.00 N ATOM 166 NH2 ARG A 9 124.632 60.372 -28.657 1.00 0.00 N ATOM 0 H ARG A 9 128.455 56.326 -24.800 1.00 0.00 H new ATOM 0 HA ARG A 9 125.770 55.483 -24.129 1.00 0.00 H new ATOM 0 HB2 ARG A 9 126.539 57.851 -24.673 1.00 0.00 H new ATOM 0 HB3 ARG A 9 126.738 57.356 -26.343 1.00 0.00 H new ATOM 0 HG2 ARG A 9 124.429 57.116 -26.701 1.00 0.00 H new ATOM 0 HG3 ARG A 9 124.100 56.710 -25.029 1.00 0.00 H new ATOM 0 HD2 ARG A 9 123.478 58.881 -24.702 1.00 0.00 H new ATOM 0 HD3 ARG A 9 125.160 59.332 -24.901 1.00 0.00 H new ATOM 0 HE ARG A 9 123.028 59.806 -26.853 1.00 0.00 H new ATOM 0 HH11 ARG A 9 126.373 58.878 -26.448 1.00 0.00 H new ATOM 0 HH12 ARG A 9 126.878 59.547 -28.004 1.00 0.00 H new ATOM 0 HH21 ARG A 9 123.674 60.673 -28.837 1.00 0.00 H new ATOM 0 HH22 ARG A 9 125.362 60.555 -29.345 1.00 0.00 H new ATOM 180 N ILE A 10 125.579 53.603 -25.825 1.00 0.00 N ATOM 181 CA ILE A 10 125.222 52.639 -26.903 1.00 0.00 C ATOM 182 C ILE A 10 123.772 52.888 -27.317 1.00 0.00 C ATOM 183 O ILE A 10 122.866 52.812 -26.510 1.00 0.00 O ATOM 184 CB ILE A 10 125.364 51.210 -26.381 1.00 0.00 C ATOM 185 CG1 ILE A 10 124.292 50.948 -25.321 1.00 0.00 C ATOM 186 CG2 ILE A 10 126.749 51.033 -25.758 1.00 0.00 C ATOM 187 CD1 ILE A 10 123.120 50.192 -25.951 1.00 0.00 C ATOM 0 H ILE A 10 125.383 53.284 -24.876 1.00 0.00 H new ATOM 0 HA ILE A 10 125.885 52.774 -27.758 1.00 0.00 H new ATOM 0 HB ILE A 10 125.242 50.506 -27.204 1.00 0.00 H new ATOM 0 HG12 ILE A 10 124.713 50.368 -24.500 1.00 0.00 H new ATOM 0 HG13 ILE A 10 123.945 51.891 -24.900 1.00 0.00 H new ATOM 0 HG21 ILE A 10 126.853 50.014 -25.385 1.00 0.00 H new ATOM 0 HG22 ILE A 10 127.514 51.223 -26.511 1.00 0.00 H new ATOM 0 HG23 ILE A 10 126.869 51.735 -24.933 1.00 0.00 H new ATOM 0 HD11 ILE A 10 122.358 50.006 -25.194 1.00 0.00 H new ATOM 0 HD12 ILE A 10 122.693 50.789 -26.757 1.00 0.00 H new ATOM 0 HD13 ILE A 10 123.473 49.241 -26.351 1.00 0.00 H new ATOM 199 N ARG A 11 123.542 53.201 -28.561 1.00 0.00 N ATOM 200 CA ARG A 11 122.152 53.512 -29.000 1.00 0.00 C ATOM 201 C ARG A 11 121.793 52.691 -30.238 1.00 0.00 C ATOM 202 O ARG A 11 122.527 52.654 -31.206 1.00 0.00 O ATOM 203 CB ARG A 11 122.053 54.997 -29.344 1.00 0.00 C ATOM 204 CG ARG A 11 120.711 55.268 -30.024 1.00 0.00 C ATOM 205 CD ARG A 11 120.655 56.724 -30.485 1.00 0.00 C ATOM 206 NE ARG A 11 122.039 57.256 -30.603 1.00 0.00 N ATOM 207 CZ ARG A 11 122.610 57.817 -29.574 1.00 0.00 C ATOM 208 NH1 ARG A 11 121.967 57.908 -28.441 1.00 0.00 N ATOM 209 NH2 ARG A 11 123.822 58.288 -29.677 1.00 0.00 N ATOM 0 H ARG A 11 124.253 53.255 -29.291 1.00 0.00 H new ATOM 0 HA ARG A 11 121.462 53.265 -28.193 1.00 0.00 H new ATOM 0 HB2 ARG A 11 122.144 55.599 -28.440 1.00 0.00 H new ATOM 0 HB3 ARG A 11 122.872 55.285 -30.002 1.00 0.00 H new ATOM 0 HG2 ARG A 11 120.582 54.601 -30.876 1.00 0.00 H new ATOM 0 HG3 ARG A 11 119.894 55.063 -29.333 1.00 0.00 H new ATOM 0 HD2 ARG A 11 120.143 56.794 -31.445 1.00 0.00 H new ATOM 0 HD3 ARG A 11 120.083 57.321 -29.774 1.00 0.00 H new ATOM 0 HE ARG A 11 122.541 57.182 -31.488 1.00 0.00 H new ATOM 0 HH11 ARG A 11 121.019 57.540 -28.362 1.00 0.00 H new ATOM 0 HH12 ARG A 11 122.413 58.347 -27.635 1.00 0.00 H new ATOM 0 HH21 ARG A 11 124.323 58.217 -30.563 1.00 0.00 H new ATOM 0 HH22 ARG A 11 124.269 58.727 -28.872 1.00 0.00 H new ATOM 223 N ILE A 12 120.660 52.050 -30.217 1.00 0.00 N ATOM 224 CA ILE A 12 120.186 51.327 -31.428 1.00 0.00 C ATOM 225 C ILE A 12 119.065 52.143 -32.077 1.00 0.00 C ATOM 226 O ILE A 12 117.905 51.974 -31.753 1.00 0.00 O ATOM 227 CB ILE A 12 119.648 49.957 -31.017 1.00 0.00 C ATOM 228 CG1 ILE A 12 120.565 49.343 -29.953 1.00 0.00 C ATOM 229 CG2 ILE A 12 119.591 49.044 -32.243 1.00 0.00 C ATOM 230 CD1 ILE A 12 120.022 47.973 -29.540 1.00 0.00 C ATOM 0 H ILE A 12 120.039 51.995 -29.410 1.00 0.00 H new ATOM 0 HA ILE A 12 121.006 51.196 -32.134 1.00 0.00 H new ATOM 0 HB ILE A 12 118.645 50.068 -30.604 1.00 0.00 H new ATOM 0 HG12 ILE A 12 121.577 49.242 -30.345 1.00 0.00 H new ATOM 0 HG13 ILE A 12 120.623 50.000 -29.085 1.00 0.00 H new ATOM 0 HG21 ILE A 12 119.207 48.066 -31.951 1.00 0.00 H new ATOM 0 HG22 ILE A 12 118.933 49.483 -32.993 1.00 0.00 H new ATOM 0 HG23 ILE A 12 120.592 48.931 -32.660 1.00 0.00 H new ATOM 0 HD11 ILE A 12 120.674 47.536 -28.783 1.00 0.00 H new ATOM 0 HD12 ILE A 12 119.018 48.088 -29.131 1.00 0.00 H new ATOM 0 HD13 ILE A 12 119.987 47.318 -30.411 1.00 0.00 H new