USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 76 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= -0.0841 (180deg=-0.0841) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.746 -1.591 -3.728 1.00 0.00 N ATOM 2 CA GLY A 1 -7.482 -2.713 -2.869 1.00 0.00 C ATOM 3 C GLY A 1 -6.208 -2.549 -2.105 1.00 0.00 C ATOM 4 O GLY A 1 -6.014 -3.173 -1.062 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.639 -1.747 -4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.310 -2.837 -2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.431 -3.623 -3.467 1.00 0.00 H new ATOM 8 N VAL A 2 -5.335 -1.725 -2.616 1.00 0.00 N ATOM 9 CA VAL A 2 -4.088 -1.466 -1.967 1.00 0.00 C ATOM 10 C VAL A 2 -4.295 -0.331 -0.991 1.00 0.00 C ATOM 11 O VAL A 2 -4.212 0.847 -1.351 1.00 0.00 O ATOM 12 CB VAL A 2 -2.955 -1.119 -2.973 1.00 0.00 C ATOM 13 CG1 VAL A 2 -1.624 -0.929 -2.251 1.00 0.00 C ATOM 14 CG2 VAL A 2 -2.834 -2.201 -4.040 1.00 0.00 C ATOM 0 H VAL A 2 -5.471 -1.218 -3.491 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.768 -2.370 -1.448 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.214 -0.180 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.848 -0.687 -2.977 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.714 -0.116 -1.531 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.359 -1.848 -1.729 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.036 -1.940 -4.734 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.605 -3.155 -3.566 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.775 -2.283 -4.584 1.00 0.00 H new ATOM 103 N ARG A 8 6.529 -1.629 1.825 1.00 0.00 N ATOM 104 CA ARG A 8 7.274 -2.198 0.763 1.00 0.00 C ATOM 105 C ARG A 8 7.705 -1.084 -0.130 1.00 0.00 C ATOM 106 O ARG A 8 6.880 -0.292 -0.596 1.00 0.00 O ATOM 107 CB ARG A 8 6.496 -3.275 0.015 1.00 0.00 C ATOM 108 CG ARG A 8 6.216 -4.508 0.858 1.00 0.00 C ATOM 109 CD ARG A 8 5.668 -5.656 0.027 1.00 0.00 C ATOM 110 NE ARG A 8 4.359 -5.374 -0.575 1.00 0.00 N ATOM 111 CZ ARG A 8 3.759 -6.157 -1.485 1.00 0.00 C ATOM 112 NH1 ARG A 8 4.409 -7.187 -2.010 1.00 0.00 N ATOM 113 NH2 ARG A 8 2.523 -5.888 -1.890 1.00 0.00 N ATOM 0 HA ARG A 8 8.148 -2.715 1.160 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.550 -2.857 -0.330 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.057 -3.569 -0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.134 -4.825 1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.502 -4.256 1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.379 -5.892 -0.765 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.586 -6.542 0.656 1.00 0.00 H new ATOM 0 HE ARG A 8 3.873 -4.526 -0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.367 -7.386 -1.722 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.951 -7.781 -2.701 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.025 -5.083 -1.509 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.071 -6.486 -2.582 1.00 0.00 H new ATOM 127 N ARG A 9 8.984 -1.020 -0.345 1.00 0.00 N ATOM 128 CA ARG A 9 9.629 0.088 -1.012 1.00 0.00 C ATOM 129 C ARG A 9 9.127 0.301 -2.421 1.00 0.00 C ATOM 130 O ARG A 9 9.407 -0.487 -3.335 1.00 0.00 O ATOM 131 CB ARG A 9 11.138 -0.086 -0.982 1.00 0.00 C ATOM 132 CG ARG A 9 11.663 -0.285 0.425 1.00 0.00 C ATOM 133 CD ARG A 9 13.163 -0.354 0.468 1.00 0.00 C ATOM 134 NE ARG A 9 13.792 0.917 0.092 1.00 0.00 N ATOM 135 CZ ARG A 9 15.089 1.065 -0.153 1.00 0.00 C ATOM 136 NH1 ARG A 9 15.894 0.005 -0.123 1.00 0.00 N ATOM 137 NH2 ARG A 9 15.584 2.259 -0.431 1.00 0.00 N ATOM 0 H ARG A 9 9.632 -1.753 -0.056 1.00 0.00 H new ATOM 0 HA ARG A 9 9.367 0.991 -0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.416 -0.943 -1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.612 0.790 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.321 0.534 1.058 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.247 -1.203 0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.483 -0.631 1.472 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.507 -1.140 -0.204 1.00 0.00 H new ATOM 0 HE ARG A 9 13.195 1.740 0.014 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.514 -0.918 0.088 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.890 0.116 -0.311 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.969 3.072 -0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.581 2.367 -0.618 1.00 0.00 H new ATOM 151 N GLY A 10 8.351 1.342 -2.574 1.00 0.00 N ATOM 152 CA GLY A 10 7.843 1.707 -3.852 1.00 0.00 C ATOM 153 C GLY A 10 6.376 1.400 -3.987 1.00 0.00 C ATOM 154 O GLY A 10 5.729 1.854 -4.940 1.00 0.00 O ATOM 0 H GLY A 10 8.059 1.954 -1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.007 2.772 -4.016 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.397 1.177 -4.627 1.00 0.00 H new ATOM 158 N VAL A 11 5.829 0.646 -3.056 1.00 0.00 N ATOM 159 CA VAL A 11 4.436 0.271 -3.147 1.00 0.00 C ATOM 160 C VAL A 11 3.781 0.340 -1.762 1.00 0.00 C ATOM 161 O VAL A 11 2.886 -0.427 -1.393 1.00 0.00 O ATOM 162 CB VAL A 11 4.261 -1.116 -3.858 1.00 0.00 C ATOM 163 CG1 VAL A 11 4.891 -2.266 -3.084 1.00 0.00 C ATOM 164 CG2 VAL A 11 2.807 -1.403 -4.242 1.00 0.00 C ATOM 0 H VAL A 11 6.321 0.285 -2.238 1.00 0.00 H new ATOM 0 HA VAL A 11 3.911 0.987 -3.780 1.00 0.00 H new ATOM 0 HB VAL A 11 4.818 -1.039 -4.792 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.736 -3.198 -3.627 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.960 -2.086 -2.970 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.428 -2.339 -2.100 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.745 -2.375 -4.730 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.188 -1.407 -3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.452 -0.631 -4.924 1.00 0.00 H new ATOM 253 N ARG A 17 -6.218 2.531 -2.583 1.00 0.00 N ATOM 254 CA ARG A 17 -6.178 2.549 -4.020 1.00 0.00 C ATOM 255 C ARG A 17 -6.314 1.167 -4.610 1.00 0.00 C ATOM 256 O ARG A 17 -5.352 0.389 -4.620 1.00 0.00 O ATOM 257 CB ARG A 17 -4.901 3.216 -4.526 1.00 0.00 C ATOM 258 CG ARG A 17 -4.815 4.706 -4.261 1.00 0.00 C ATOM 259 CD ARG A 17 -5.874 5.466 -5.043 1.00 0.00 C ATOM 260 NE ARG A 17 -5.727 5.274 -6.498 1.00 0.00 N ATOM 261 CZ ARG A 17 -6.732 5.031 -7.360 1.00 0.00 C ATOM 262 NH1 ARG A 17 -7.985 4.916 -6.928 1.00 0.00 N ATOM 263 NH2 ARG A 17 -6.473 4.897 -8.647 1.00 0.00 N ATOM 0 HA ARG A 17 -7.035 3.136 -4.351 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.044 2.728 -4.061 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.820 3.047 -5.600 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.940 4.896 -3.195 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.825 5.070 -4.536 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.864 5.133 -4.731 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.806 6.528 -4.808 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.784 5.330 -6.884 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.193 5.012 -5.934 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.738 4.732 -7.591 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.514 4.978 -8.985 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.232 4.713 -9.303 1.00 0.00 H new ATOM 277 N ARG A 18 -7.519 0.864 -5.074 1.00 0.00 N ATOM 278 CA ARG A 18 -7.842 -0.373 -5.788 1.00 0.00 C ATOM 279 C ARG A 18 -7.470 -1.625 -5.003 1.00 0.00 C ATOM 280 O ARG A 18 -6.914 -2.590 -5.553 1.00 0.00 O ATOM 281 CB ARG A 18 -7.192 -0.383 -7.176 1.00 0.00 C ATOM 282 CG ARG A 18 -7.704 0.690 -8.128 1.00 0.00 C ATOM 283 CD ARG A 18 -9.190 0.538 -8.385 1.00 0.00 C ATOM 284 NE ARG A 18 -9.669 1.467 -9.409 1.00 0.00 N ATOM 285 CZ ARG A 18 -10.754 1.276 -10.157 1.00 0.00 C ATOM 286 NH1 ARG A 18 -11.546 0.237 -9.924 1.00 0.00 N ATOM 287 NH2 ARG A 18 -11.065 2.144 -11.108 1.00 0.00 N ATOM 0 H ARG A 18 -8.321 1.484 -4.964 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.925 -0.393 -5.906 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.115 -0.261 -7.059 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.354 -1.360 -7.631 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.505 1.676 -7.708 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.162 0.630 -9.072 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.401 -0.485 -8.697 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.737 0.708 -7.458 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.134 2.322 -9.561 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.324 -0.415 -9.172 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.377 0.091 -10.497 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.473 2.959 -11.268 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.896 1.997 -11.681 1.00 0.00 H new