USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 106 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.506 (180deg=-0.506) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.242 -2.770 0.274 1.00 0.00 N ATOM 2 CA GLY A 1 -11.999 -3.979 -0.467 1.00 0.00 C ATOM 3 C GLY A 1 -10.917 -3.759 -1.496 1.00 0.00 C ATOM 4 O GLY A 1 -10.519 -4.674 -2.210 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.989 -2.938 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.704 -4.777 0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.917 -4.302 -0.959 1.00 0.00 H new ATOM 8 N VAL A 2 -10.443 -2.535 -1.569 1.00 0.00 N ATOM 9 CA VAL A 2 -9.414 -2.161 -2.505 1.00 0.00 C ATOM 10 C VAL A 2 -8.059 -2.236 -1.817 1.00 0.00 C ATOM 11 O VAL A 2 -7.745 -1.415 -0.928 1.00 0.00 O ATOM 12 CB VAL A 2 -9.641 -0.723 -3.061 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.567 -0.346 -4.078 1.00 0.00 C ATOM 14 CG2 VAL A 2 -11.028 -0.591 -3.679 1.00 0.00 C ATOM 0 H VAL A 2 -10.764 -1.770 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.448 -2.854 -3.346 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.570 -0.031 -2.222 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.753 0.663 -4.447 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.587 -0.383 -3.603 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.593 -1.048 -4.912 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.162 0.422 -4.060 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.131 -1.303 -4.498 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.785 -0.797 -2.922 1.00 0.00 H new ATOM 24 N CYS A 3 -7.294 -3.225 -2.187 1.00 0.00 N ATOM 25 CA CYS A 3 -5.973 -3.423 -1.658 1.00 0.00 C ATOM 26 C CYS A 3 -4.953 -2.729 -2.520 1.00 0.00 C ATOM 27 O CYS A 3 -4.745 -3.087 -3.690 1.00 0.00 O ATOM 28 CB CYS A 3 -5.651 -4.910 -1.540 1.00 0.00 C ATOM 29 SG CYS A 3 -6.674 -5.800 -0.322 1.00 0.00 S ATOM 0 H CYS A 3 -7.574 -3.926 -2.873 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.937 -2.989 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.779 -5.377 -2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.601 -5.023 -1.268 1.00 0.00 H new ATOM 34 N ARG A 4 -4.348 -1.719 -1.973 1.00 0.00 N ATOM 35 CA ARG A 4 -3.335 -0.995 -2.664 1.00 0.00 C ATOM 36 C ARG A 4 -2.019 -1.277 -1.982 1.00 0.00 C ATOM 37 O ARG A 4 -1.884 -1.085 -0.766 1.00 0.00 O ATOM 38 CB ARG A 4 -3.641 0.503 -2.670 1.00 0.00 C ATOM 39 CG ARG A 4 -2.700 1.320 -3.541 1.00 0.00 C ATOM 40 CD ARG A 4 -3.049 2.793 -3.485 1.00 0.00 C ATOM 41 NE ARG A 4 -2.183 3.613 -4.342 1.00 0.00 N ATOM 42 CZ ARG A 4 -1.849 4.891 -4.098 1.00 0.00 C ATOM 43 NH1 ARG A 4 -2.166 5.458 -2.932 1.00 0.00 N ATOM 44 NH2 ARG A 4 -1.159 5.576 -4.996 1.00 0.00 N ATOM 0 H ARG A 4 -4.546 -1.376 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.291 -1.312 -3.706 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.664 0.654 -3.016 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.592 0.878 -1.648 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.672 1.173 -3.209 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.755 0.969 -4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.087 2.928 -3.789 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.970 3.142 -2.455 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.807 3.180 -5.185 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.664 4.921 -2.222 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.910 6.429 -2.751 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.882 5.133 -5.872 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.905 6.547 -4.812 1.00 0.00 H new ATOM 100 N ARG A 8 7.748 0.631 -0.902 1.00 0.00 N ATOM 101 CA ARG A 8 8.771 1.575 -0.632 1.00 0.00 C ATOM 102 C ARG A 8 10.107 0.872 -0.784 1.00 0.00 C ATOM 103 O ARG A 8 10.798 0.586 0.201 1.00 0.00 O ATOM 104 CB ARG A 8 8.616 2.204 0.764 1.00 0.00 C ATOM 105 CG ARG A 8 9.429 3.490 0.962 1.00 0.00 C ATOM 106 CD ARG A 8 8.838 4.699 0.192 1.00 0.00 C ATOM 107 NE ARG A 8 8.632 4.436 -1.252 1.00 0.00 N ATOM 108 CZ ARG A 8 9.530 4.652 -2.226 1.00 0.00 C ATOM 109 NH1 ARG A 8 10.708 5.224 -1.949 1.00 0.00 N ATOM 110 NH2 ARG A 8 9.243 4.301 -3.475 1.00 0.00 N ATOM 0 HA ARG A 8 8.704 2.402 -1.339 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.562 2.422 0.938 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.919 1.475 1.516 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.471 3.728 2.025 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.454 3.321 0.632 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.885 4.976 0.642 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.505 5.554 0.306 1.00 0.00 H new ATOM 0 HE ARG A 8 7.727 4.057 -1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.929 5.499 -0.992 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.385 5.385 -2.695 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.344 3.870 -3.690 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.922 4.463 -4.219 1.00 0.00 H new ATOM 124 N ARG A 9 10.402 0.532 -2.032 1.00 0.00 N ATOM 125 CA ARG A 9 11.617 -0.161 -2.460 1.00 0.00 C ATOM 126 C ARG A 9 11.799 -1.487 -1.709 1.00 0.00 C ATOM 127 O ARG A 9 12.662 -1.621 -0.818 1.00 0.00 O ATOM 128 CB ARG A 9 12.863 0.725 -2.319 1.00 0.00 C ATOM 129 CG ARG A 9 14.072 0.163 -3.045 1.00 0.00 C ATOM 130 CD ARG A 9 15.309 0.984 -2.793 1.00 0.00 C ATOM 131 NE ARG A 9 16.409 0.577 -3.665 1.00 0.00 N ATOM 132 CZ ARG A 9 17.706 0.732 -3.404 1.00 0.00 C ATOM 133 NH1 ARG A 9 18.108 1.113 -2.189 1.00 0.00 N ATOM 134 NH2 ARG A 9 18.601 0.466 -4.353 1.00 0.00 N ATOM 0 H ARG A 9 9.776 0.739 -2.810 1.00 0.00 H new ATOM 0 HA ARG A 9 11.496 -0.388 -3.519 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.642 1.719 -2.708 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.102 0.842 -1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.245 -0.863 -2.722 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.870 0.130 -4.116 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.086 2.039 -2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.611 0.878 -1.751 1.00 0.00 H new ATOM 0 HE ARG A 9 16.162 0.136 -4.551 1.00 0.00 H new ATOM 0 HH11 ARG A 9 17.421 1.287 -1.456 1.00 0.00 H new ATOM 0 HH12 ARG A 9 19.102 1.230 -1.994 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.291 0.146 -5.271 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.596 0.582 -4.162 1.00 0.00 H new ATOM 148 N GLY A 10 10.973 -2.443 -2.036 1.00 0.00 N ATOM 149 CA GLY A 10 11.044 -3.743 -1.420 1.00 0.00 C ATOM 150 C GLY A 10 10.032 -3.894 -0.317 1.00 0.00 C ATOM 151 O GLY A 10 9.383 -4.933 -0.186 1.00 0.00 O ATOM 0 H GLY A 10 10.235 -2.346 -2.733 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.877 -4.512 -2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.045 -3.901 -1.019 1.00 0.00 H new ATOM 155 N VAL A 11 9.882 -2.860 0.468 1.00 0.00 N ATOM 156 CA VAL A 11 8.945 -2.866 1.565 1.00 0.00 C ATOM 157 C VAL A 11 7.545 -2.613 1.037 1.00 0.00 C ATOM 158 O VAL A 11 7.209 -1.499 0.656 1.00 0.00 O ATOM 159 CB VAL A 11 9.311 -1.801 2.630 1.00 0.00 C ATOM 160 CG1 VAL A 11 8.315 -1.815 3.787 1.00 0.00 C ATOM 161 CG2 VAL A 11 10.725 -2.030 3.139 1.00 0.00 C ATOM 0 H VAL A 11 10.404 -1.990 0.367 1.00 0.00 H new ATOM 0 HA VAL A 11 8.987 -3.844 2.045 1.00 0.00 H new ATOM 0 HB VAL A 11 9.263 -0.819 2.160 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.597 -1.058 4.519 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.315 -1.600 3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.321 -2.797 4.260 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.969 -1.275 3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.794 -3.021 3.588 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.427 -1.958 2.308 1.00 0.00 H new ATOM 221 N VAL A 15 -2.305 -1.876 1.990 1.00 0.00 N ATOM 222 CA VAL A 15 -3.410 -1.338 2.727 1.00 0.00 C ATOM 223 C VAL A 15 -4.707 -1.624 1.969 1.00 0.00 C ATOM 224 O VAL A 15 -4.820 -1.333 0.773 1.00 0.00 O ATOM 225 CB VAL A 15 -3.228 0.195 3.029 1.00 0.00 C ATOM 226 CG1 VAL A 15 -3.058 1.029 1.759 1.00 0.00 C ATOM 227 CG2 VAL A 15 -4.369 0.738 3.883 1.00 0.00 C ATOM 0 HA VAL A 15 -3.456 -1.828 3.700 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.303 0.285 3.598 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.936 2.079 2.027 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.177 0.689 1.215 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.940 0.915 1.128 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.209 1.800 4.071 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.314 0.601 3.357 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.400 0.202 4.832 1.00 0.00 H new ATOM 237 N CYS A 16 -5.635 -2.259 2.624 1.00 0.00 N ATOM 238 CA CYS A 16 -6.895 -2.581 2.008 1.00 0.00 C ATOM 239 C CYS A 16 -7.989 -1.766 2.645 1.00 0.00 C ATOM 240 O CYS A 16 -8.159 -1.795 3.858 1.00 0.00 O ATOM 241 CB CYS A 16 -7.203 -4.077 2.139 1.00 0.00 C ATOM 242 SG CYS A 16 -5.914 -5.180 1.455 1.00 0.00 S ATOM 0 H CYS A 16 -5.544 -2.567 3.592 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.836 -2.342 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.345 -4.315 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.147 -4.286 1.635 1.00 0.00 H new ATOM 247 N ARG A 17 -8.674 -0.992 1.847 1.00 0.00 N ATOM 248 CA ARG A 17 -9.808 -0.207 2.299 1.00 0.00 C ATOM 249 C ARG A 17 -10.887 -0.289 1.253 1.00 0.00 C ATOM 250 O ARG A 17 -10.582 -0.226 0.065 1.00 0.00 O ATOM 251 CB ARG A 17 -9.415 1.257 2.571 1.00 0.00 C ATOM 252 CG ARG A 17 -8.497 1.431 3.768 1.00 0.00 C ATOM 253 CD ARG A 17 -8.101 2.876 3.994 1.00 0.00 C ATOM 254 NE ARG A 17 -7.301 3.011 5.221 1.00 0.00 N ATOM 255 CZ ARG A 17 -6.515 4.046 5.539 1.00 0.00 C ATOM 256 NH1 ARG A 17 -6.316 5.042 4.674 1.00 0.00 N ATOM 257 NH2 ARG A 17 -5.910 4.061 6.719 1.00 0.00 N ATOM 0 H ARG A 17 -8.465 -0.882 0.855 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.172 -0.611 3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.924 1.662 1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.320 1.843 2.730 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.994 1.051 4.660 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.599 0.831 3.623 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.530 3.239 3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.995 3.496 4.067 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.350 2.244 5.892 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.765 5.020 3.759 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.715 5.826 4.928 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.046 3.289 7.372 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.308 4.844 6.974 1.00 0.00 H new ATOM 271 N ARG A 18 -12.134 -0.530 1.688 1.00 0.00 N ATOM 272 CA ARG A 18 -13.315 -0.654 0.799 1.00 0.00 C ATOM 273 C ARG A 18 -13.243 -1.966 -0.020 1.00 0.00 C ATOM 274 O ARG A 18 -14.124 -2.273 -0.837 1.00 0.00 O ATOM 275 CB ARG A 18 -13.452 0.622 -0.101 1.00 0.00 C ATOM 276 CG ARG A 18 -14.630 0.684 -1.097 1.00 0.00 C ATOM 277 CD ARG A 18 -16.007 0.631 -0.427 1.00 0.00 C ATOM 278 NE ARG A 18 -16.355 -0.712 0.056 1.00 0.00 N ATOM 279 CZ ARG A 18 -17.388 -0.997 0.862 1.00 0.00 C ATOM 280 NH1 ARG A 18 -18.171 -0.025 1.328 1.00 0.00 N ATOM 281 NH2 ARG A 18 -17.632 -2.260 1.194 1.00 0.00 N ATOM 0 H ARG A 18 -12.360 -0.646 2.676 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.220 -0.714 1.403 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.525 1.488 0.557 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.528 0.730 -0.669 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.554 1.603 -1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.545 -0.146 -1.799 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.026 1.329 0.410 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -16.764 0.964 -1.137 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.765 -1.488 -0.245 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.987 0.945 1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -18.955 -0.251 1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -17.035 -3.006 0.836 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -18.416 -2.484 1.807 1.00 0.00 H new