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= -0.0555 (180deg=-0.0555) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.528 -2.898 0.466 1.00 0.00 N ATOM 2 CA GLY A 1 -12.548 -3.727 -0.718 1.00 0.00 C ATOM 3 C GLY A 1 -11.540 -3.308 -1.775 1.00 0.00 C ATOM 4 O GLY A 1 -11.603 -3.773 -2.918 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.240 -3.241 1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.352 -4.760 -0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.548 -3.701 -1.152 1.00 0.00 H new ATOM 8 N VAL A 2 -10.635 -2.412 -1.434 1.00 0.00 N ATOM 9 CA VAL A 2 -9.605 -2.003 -2.370 1.00 0.00 C ATOM 10 C VAL A 2 -8.228 -2.203 -1.745 1.00 0.00 C ATOM 11 O VAL A 2 -7.899 -1.580 -0.733 1.00 0.00 O ATOM 12 CB VAL A 2 -9.758 -0.511 -2.813 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.703 -0.138 -3.848 1.00 0.00 C ATOM 14 CG2 VAL A 2 -11.149 -0.241 -3.368 1.00 0.00 C ATOM 0 H VAL A 2 -10.591 -1.956 -0.523 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.714 -2.626 -3.258 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.614 0.108 -1.928 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.832 0.904 -4.139 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.710 -0.276 -3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.812 -0.776 -4.725 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.225 0.804 -3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.326 -0.880 -4.233 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.894 -0.454 -2.601 1.00 0.00 H new ATOM 24 N CYS A 3 -7.459 -3.101 -2.308 1.00 0.00 N ATOM 25 CA CYS A 3 -6.100 -3.326 -1.863 1.00 0.00 C ATOM 26 C CYS A 3 -5.136 -2.514 -2.688 1.00 0.00 C ATOM 27 O CYS A 3 -5.005 -2.718 -3.898 1.00 0.00 O ATOM 28 CB CYS A 3 -5.727 -4.814 -1.894 1.00 0.00 C ATOM 29 SG CYS A 3 -6.678 -5.867 -0.733 1.00 0.00 S ATOM 0 H CYS A 3 -7.752 -3.695 -3.084 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.034 -3.000 -0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.873 -5.190 -2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.666 -4.913 -1.667 1.00 0.00 H new ATOM 34 N ARG A 4 -4.517 -1.551 -2.053 1.00 0.00 N ATOM 35 CA ARG A 4 -3.529 -0.721 -2.693 1.00 0.00 C ATOM 36 C ARG A 4 -2.154 -1.076 -2.189 1.00 0.00 C ATOM 37 O ARG A 4 -1.826 -0.838 -1.024 1.00 0.00 O ATOM 38 CB ARG A 4 -3.838 0.763 -2.482 1.00 0.00 C ATOM 39 CG ARG A 4 -5.119 1.191 -3.170 1.00 0.00 C ATOM 40 CD ARG A 4 -5.430 2.659 -2.973 1.00 0.00 C ATOM 41 NE ARG A 4 -6.580 3.053 -3.791 1.00 0.00 N ATOM 42 CZ ARG A 4 -7.356 4.117 -3.596 1.00 0.00 C ATOM 43 NH1 ARG A 4 -7.132 4.940 -2.576 1.00 0.00 N ATOM 44 NH2 ARG A 4 -8.359 4.360 -4.432 1.00 0.00 N ATOM 0 H ARG A 4 -4.685 -1.320 -1.074 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.558 -0.906 -3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.917 0.966 -1.414 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.009 1.361 -2.860 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.040 0.981 -4.237 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.948 0.595 -2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.640 2.855 -1.921 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.562 3.260 -3.242 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.808 2.455 -4.585 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.360 4.759 -1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.732 5.753 -2.435 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.531 3.733 -5.218 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.957 5.174 -4.288 1.00 0.00 H new ATOM 100 N ARG A 8 7.913 0.620 -1.564 1.00 0.00 N ATOM 101 CA ARG A 8 9.050 1.486 -1.733 1.00 0.00 C ATOM 102 C ARG A 8 10.305 0.790 -1.256 1.00 0.00 C ATOM 103 O ARG A 8 10.601 0.778 -0.048 1.00 0.00 O ATOM 104 CB ARG A 8 8.879 2.820 -0.983 1.00 0.00 C ATOM 105 CG ARG A 8 7.646 3.649 -1.358 1.00 0.00 C ATOM 106 CD ARG A 8 7.483 3.826 -2.870 1.00 0.00 C ATOM 107 NE ARG A 8 8.681 4.365 -3.538 1.00 0.00 N ATOM 108 CZ ARG A 8 8.805 4.504 -4.871 1.00 0.00 C ATOM 109 NH1 ARG A 8 7.787 4.218 -5.679 1.00 0.00 N ATOM 110 NH2 ARG A 8 9.941 4.940 -5.388 1.00 0.00 N ATOM 0 HA ARG A 8 9.132 1.712 -2.796 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.840 2.610 0.086 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.767 3.428 -1.156 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.755 3.167 -0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.718 4.630 -0.888 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.233 2.863 -3.314 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.642 4.492 -3.060 1.00 0.00 H new ATOM 0 HE ARG A 8 9.466 4.651 -2.953 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.903 3.890 -5.289 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.891 4.327 -6.688 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.724 5.171 -4.777 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.034 5.045 -6.398 1.00 0.00 H new ATOM 124 N ARG A 9 11.008 0.171 -2.198 1.00 0.00 N ATOM 125 CA ARG A 9 12.274 -0.513 -1.955 1.00 0.00 C ATOM 126 C ARG A 9 12.102 -1.637 -0.924 1.00 0.00 C ATOM 127 O ARG A 9 12.580 -1.553 0.213 1.00 0.00 O ATOM 128 CB ARG A 9 13.362 0.492 -1.529 1.00 0.00 C ATOM 129 CG ARG A 9 14.749 -0.107 -1.360 1.00 0.00 C ATOM 130 CD ARG A 9 15.743 0.912 -0.849 1.00 0.00 C ATOM 131 NE ARG A 9 15.369 1.436 0.474 1.00 0.00 N ATOM 132 CZ ARG A 9 16.232 1.775 1.435 1.00 0.00 C ATOM 133 NH1 ARG A 9 17.546 1.606 1.255 1.00 0.00 N ATOM 134 NH2 ARG A 9 15.785 2.271 2.581 1.00 0.00 N ATOM 0 H ARG A 9 10.708 0.130 -3.172 1.00 0.00 H new ATOM 0 HA ARG A 9 12.600 -0.976 -2.886 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.413 1.288 -2.272 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.063 0.953 -0.588 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.700 -0.947 -0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.093 -0.503 -2.316 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.731 0.456 -0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.813 1.737 -1.558 1.00 0.00 H new ATOM 0 HE ARG A 9 14.375 1.549 0.672 1.00 0.00 H new ATOM 0 HH11 ARG A 9 17.895 1.216 0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.200 1.867 1.993 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.783 2.393 2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.443 2.530 3.316 1.00 0.00 H new ATOM 148 N GLY A 10 11.349 -2.643 -1.296 1.00 0.00 N ATOM 149 CA GLY A 10 11.160 -3.798 -0.440 1.00 0.00 C ATOM 150 C GLY A 10 10.058 -3.613 0.591 1.00 0.00 C ATOM 151 O GLY A 10 9.421 -4.586 1.014 1.00 0.00 O ATOM 0 H GLY A 10 10.854 -2.689 -2.187 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.927 -4.665 -1.058 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.096 -4.016 0.075 1.00 0.00 H new ATOM 155 N VAL A 11 9.835 -2.383 1.003 1.00 0.00 N ATOM 156 CA VAL A 11 8.817 -2.073 1.988 1.00 0.00 C ATOM 157 C VAL A 11 7.465 -2.072 1.308 1.00 0.00 C ATOM 158 O VAL A 11 7.148 -1.159 0.542 1.00 0.00 O ATOM 159 CB VAL A 11 9.069 -0.692 2.651 1.00 0.00 C ATOM 160 CG1 VAL A 11 8.041 -0.407 3.744 1.00 0.00 C ATOM 161 CG2 VAL A 11 10.475 -0.622 3.212 1.00 0.00 C ATOM 0 H VAL A 11 10.352 -1.571 0.666 1.00 0.00 H new ATOM 0 HA VAL A 11 8.849 -2.829 2.772 1.00 0.00 H new ATOM 0 HB VAL A 11 8.961 0.074 1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.244 0.567 4.189 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.041 -0.407 3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.104 -1.177 4.512 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.635 0.353 3.673 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.607 -1.403 3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.196 -0.765 2.407 1.00 0.00 H new ATOM 221 N VAL A 15 -2.404 -1.700 1.605 1.00 0.00 N ATOM 222 CA VAL A 15 -3.511 -1.335 2.438 1.00 0.00 C ATOM 223 C VAL A 15 -4.804 -1.734 1.770 1.00 0.00 C ATOM 224 O VAL A 15 -5.158 -1.206 0.700 1.00 0.00 O ATOM 225 CB VAL A 15 -3.538 0.187 2.734 1.00 0.00 C ATOM 226 CG1 VAL A 15 -4.687 0.539 3.674 1.00 0.00 C ATOM 227 CG2 VAL A 15 -2.213 0.650 3.319 1.00 0.00 C ATOM 0 HA VAL A 15 -3.395 -1.861 3.386 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.696 0.707 1.789 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.684 1.612 3.866 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.633 0.255 3.214 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.565 0.002 4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.257 1.721 3.518 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.020 0.116 4.249 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.411 0.446 2.610 1.00 0.00 H new ATOM 237 N CYS A 16 -5.464 -2.687 2.347 1.00 0.00 N ATOM 238 CA CYS A 16 -6.755 -3.099 1.896 1.00 0.00 C ATOM 239 C CYS A 16 -7.793 -2.341 2.672 1.00 0.00 C ATOM 240 O CYS A 16 -7.993 -2.570 3.870 1.00 0.00 O ATOM 241 CB CYS A 16 -6.936 -4.605 2.040 1.00 0.00 C ATOM 242 SG CYS A 16 -5.744 -5.603 1.061 1.00 0.00 S ATOM 0 H CYS A 16 -5.118 -3.207 3.153 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.862 -2.876 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.839 -4.872 3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.949 -4.869 1.736 1.00 0.00 H new ATOM 247 N ARG A 17 -8.398 -1.398 2.018 1.00 0.00 N ATOM 248 CA ARG A 17 -9.376 -0.579 2.640 1.00 0.00 C ATOM 249 C ARG A 17 -10.635 -0.587 1.802 1.00 0.00 C ATOM 250 O ARG A 17 -10.587 -0.299 0.599 1.00 0.00 O ATOM 251 CB ARG A 17 -8.846 0.855 2.820 1.00 0.00 C ATOM 252 CG ARG A 17 -9.767 1.781 3.617 1.00 0.00 C ATOM 253 CD ARG A 17 -10.014 1.240 5.023 1.00 0.00 C ATOM 254 NE ARG A 17 -8.758 1.043 5.773 1.00 0.00 N ATOM 255 CZ ARG A 17 -8.510 0.022 6.610 1.00 0.00 C ATOM 256 NH1 ARG A 17 -9.435 -0.913 6.817 1.00 0.00 N ATOM 257 NH2 ARG A 17 -7.327 -0.061 7.234 1.00 0.00 N ATOM 0 H ARG A 17 -8.223 -1.179 1.037 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.603 -0.974 3.630 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.878 0.810 3.319 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.677 1.292 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.322 2.774 3.680 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.717 1.890 3.095 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.657 1.931 5.569 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.548 0.292 4.957 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.021 1.736 5.646 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.334 -0.855 6.340 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.244 -1.687 7.453 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.615 0.651 7.073 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.139 -0.836 7.870 1.00 0.00 H new ATOM 271 N ARG A 18 -11.719 -1.002 2.426 1.00 0.00 N ATOM 272 CA ARG A 18 -13.063 -1.002 1.859 1.00 0.00 C ATOM 273 C ARG A 18 -13.107 -1.716 0.493 1.00 0.00 C ATOM 274 O ARG A 18 -13.594 -1.174 -0.517 1.00 0.00 O ATOM 275 CB ARG A 18 -13.613 0.436 1.796 1.00 0.00 C ATOM 276 CG ARG A 18 -15.102 0.543 1.493 1.00 0.00 C ATOM 277 CD ARG A 18 -15.554 1.983 1.538 1.00 0.00 C ATOM 278 NE ARG A 18 -16.997 2.130 1.318 1.00 0.00 N ATOM 279 CZ ARG A 18 -17.746 3.112 1.853 1.00 0.00 C ATOM 280 NH1 ARG A 18 -17.183 4.006 2.669 1.00 0.00 N ATOM 281 NH2 ARG A 18 -19.050 3.192 1.576 1.00 0.00 N ATOM 0 H ARG A 18 -11.692 -1.364 3.379 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.717 -1.576 2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.415 0.927 2.749 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.062 0.987 1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.309 0.122 0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.668 -0.044 2.216 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.292 2.412 2.505 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.015 2.553 0.781 1.00 0.00 H new ATOM 0 HE ARG A 18 -17.462 1.445 0.722 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -16.188 3.944 2.885 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.748 4.751 3.076 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -19.483 2.507 0.956 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -19.613 3.938 1.984 1.00 0.00 H new