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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.273 1.003 0.137 1.00 0.00 N ATOM 2 CA GLY A 1 -10.989 0.865 1.536 1.00 0.00 C ATOM 3 C GLY A 1 -9.519 0.780 1.812 1.00 0.00 C ATOM 4 O GLY A 1 -8.911 1.735 2.296 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.302 1.058 -0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.409 1.714 2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.480 -0.030 1.918 1.00 0.00 H new ATOM 8 N VAL A 2 -8.933 -0.347 1.490 1.00 0.00 N ATOM 9 CA VAL A 2 -7.534 -0.583 1.757 1.00 0.00 C ATOM 10 C VAL A 2 -6.806 -1.223 0.577 1.00 0.00 C ATOM 11 O VAL A 2 -7.044 -2.375 0.207 1.00 0.00 O ATOM 12 CB VAL A 2 -7.261 -1.410 3.065 1.00 0.00 C ATOM 13 CG1 VAL A 2 -7.594 -0.616 4.316 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.021 -2.728 3.078 1.00 0.00 C ATOM 0 H VAL A 2 -9.411 -1.126 1.036 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.127 0.415 1.917 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.193 -1.629 3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.391 -1.224 5.198 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.982 0.286 4.348 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.648 -0.339 4.301 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.802 -3.265 4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.091 -2.531 3.018 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.715 -3.333 2.224 1.00 0.00 H new ATOM 103 N ARG A 8 7.411 -1.398 3.137 1.00 0.00 N ATOM 104 CA ARG A 8 8.821 -1.358 2.906 1.00 0.00 C ATOM 105 C ARG A 8 9.211 0.104 2.825 1.00 0.00 C ATOM 106 O ARG A 8 8.407 0.934 2.369 1.00 0.00 O ATOM 107 CB ARG A 8 9.145 -2.048 1.573 1.00 0.00 C ATOM 108 CG ARG A 8 8.657 -3.484 1.470 1.00 0.00 C ATOM 109 CD ARG A 8 9.388 -4.406 2.429 1.00 0.00 C ATOM 110 NE ARG A 8 8.797 -5.753 2.436 1.00 0.00 N ATOM 111 CZ ARG A 8 9.362 -6.853 1.926 1.00 0.00 C ATOM 112 NH1 ARG A 8 10.550 -6.779 1.351 1.00 0.00 N ATOM 113 NH2 ARG A 8 8.732 -8.028 1.997 1.00 0.00 N ATOM 0 HA ARG A 8 9.364 -1.868 3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.703 -1.469 0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.225 -2.033 1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.588 -3.519 1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.794 -3.841 0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.438 -4.470 2.145 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.355 -3.987 3.435 1.00 0.00 H new ATOM 0 HE ARG A 8 7.878 -5.857 2.866 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.035 -5.884 1.296 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.981 -7.617 0.962 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.816 -8.090 2.441 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.167 -8.864 1.607 1.00 0.00 H new ATOM 127 N ARG A 9 10.386 0.440 3.293 1.00 0.00 N ATOM 128 CA ARG A 9 10.864 1.811 3.217 1.00 0.00 C ATOM 129 C ARG A 9 11.315 2.118 1.808 1.00 0.00 C ATOM 130 O ARG A 9 12.436 1.794 1.412 1.00 0.00 O ATOM 131 CB ARG A 9 11.991 2.081 4.218 1.00 0.00 C ATOM 132 CG ARG A 9 11.557 2.046 5.674 1.00 0.00 C ATOM 133 CD ARG A 9 10.528 3.123 5.977 1.00 0.00 C ATOM 134 NE ARG A 9 10.116 3.109 7.382 1.00 0.00 N ATOM 135 CZ ARG A 9 9.157 3.885 7.913 1.00 0.00 C ATOM 136 NH1 ARG A 9 8.495 4.754 7.148 1.00 0.00 N ATOM 137 NH2 ARG A 9 8.859 3.777 9.211 1.00 0.00 N ATOM 0 H ARG A 9 11.035 -0.212 3.732 1.00 0.00 H new ATOM 0 HA ARG A 9 10.038 2.471 3.482 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.779 1.343 4.068 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.425 3.058 4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.139 1.067 5.906 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.427 2.182 6.317 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.943 4.100 5.731 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.654 2.978 5.342 1.00 0.00 H new ATOM 0 HE ARG A 9 10.595 2.459 8.006 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.716 4.831 6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.767 5.341 7.556 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.359 3.107 9.795 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.131 4.365 9.618 1.00 0.00 H new ATOM 151 N GLY A 10 10.428 2.691 1.058 1.00 0.00 N ATOM 152 CA GLY A 10 10.689 3.022 -0.308 1.00 0.00 C ATOM 153 C GLY A 10 9.406 3.022 -1.072 1.00 0.00 C ATOM 154 O GLY A 10 8.993 4.043 -1.618 1.00 0.00 O ATOM 0 H GLY A 10 9.494 2.945 1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.163 4.001 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.383 2.302 -0.742 1.00 0.00 H new ATOM 158 N VAL A 11 8.743 1.890 -1.085 1.00 0.00 N ATOM 159 CA VAL A 11 7.474 1.778 -1.749 1.00 0.00 C ATOM 160 C VAL A 11 6.466 1.157 -0.825 1.00 0.00 C ATOM 161 O VAL A 11 6.460 -0.044 -0.600 1.00 0.00 O ATOM 162 CB VAL A 11 7.542 0.992 -3.097 1.00 0.00 C ATOM 163 CG1 VAL A 11 6.156 0.840 -3.720 1.00 0.00 C ATOM 164 CG2 VAL A 11 8.440 1.722 -4.067 1.00 0.00 C ATOM 0 H VAL A 11 9.067 1.031 -0.640 1.00 0.00 H new ATOM 0 HA VAL A 11 7.165 2.791 -2.008 1.00 0.00 H new ATOM 0 HB VAL A 11 7.941 -0.001 -2.887 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.237 0.289 -4.657 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.506 0.296 -3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.734 1.826 -3.914 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.485 1.171 -5.006 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.042 2.720 -4.251 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.442 1.803 -3.645 1.00 0.00 H new ATOM 253 N ARG A 17 -7.977 1.579 -2.660 1.00 0.00 N ATOM 254 CA ARG A 17 -8.931 1.088 -3.597 1.00 0.00 C ATOM 255 C ARG A 17 -9.985 0.323 -2.849 1.00 0.00 C ATOM 256 O ARG A 17 -9.742 -0.792 -2.380 1.00 0.00 O ATOM 257 CB ARG A 17 -8.267 0.221 -4.671 1.00 0.00 C ATOM 258 CG ARG A 17 -7.268 0.972 -5.549 1.00 0.00 C ATOM 259 CD ARG A 17 -7.946 2.112 -6.289 1.00 0.00 C ATOM 260 NE ARG A 17 -9.073 1.625 -7.099 1.00 0.00 N ATOM 261 CZ ARG A 17 -10.211 2.289 -7.316 1.00 0.00 C ATOM 262 NH1 ARG A 17 -10.405 3.489 -6.773 1.00 0.00 N ATOM 263 NH2 ARG A 17 -11.153 1.753 -8.066 1.00 0.00 N ATOM 0 HA ARG A 17 -9.392 1.927 -4.119 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.755 -0.610 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.042 -0.208 -5.306 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.459 1.364 -4.933 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.819 0.284 -6.266 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.303 2.853 -5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.222 2.613 -6.932 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.978 0.705 -7.530 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.682 3.907 -6.187 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.277 3.991 -6.943 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.012 0.832 -8.480 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.023 2.260 -8.232 1.00 0.00 H new ATOM 277 N ARG A 18 -11.131 0.967 -2.683 1.00 0.00 N ATOM 278 CA ARG A 18 -12.282 0.420 -1.974 1.00 0.00 C ATOM 279 C ARG A 18 -11.977 0.100 -0.507 1.00 0.00 C ATOM 280 O ARG A 18 -12.364 -0.951 0.022 1.00 0.00 O ATOM 281 CB ARG A 18 -12.895 -0.766 -2.710 1.00 0.00 C ATOM 282 CG ARG A 18 -13.539 -0.391 -4.031 1.00 0.00 C ATOM 283 CD ARG A 18 -14.191 -1.584 -4.684 1.00 0.00 C ATOM 284 NE ARG A 18 -14.919 -1.204 -5.901 1.00 0.00 N ATOM 285 CZ ARG A 18 -15.872 -1.943 -6.485 1.00 0.00 C ATOM 286 NH1 ARG A 18 -16.189 -3.141 -6.004 1.00 0.00 N ATOM 287 NH2 ARG A 18 -16.506 -1.482 -7.550 1.00 0.00 N ATOM 0 H ARG A 18 -11.292 1.907 -3.046 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.036 1.207 -1.959 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.120 -1.511 -2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.643 -1.233 -2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.284 0.388 -3.866 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.785 0.025 -4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.431 -2.325 -4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.878 -2.054 -3.980 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.682 -0.311 -6.334 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.705 -3.505 -5.183 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.916 -3.696 -6.456 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.269 -0.564 -7.927 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.231 -2.044 -7.995 1.00 0.00 H new