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= -0.0548 (180deg=-0.0548) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.741 -1.826 -3.411 1.00 0.00 N ATOM 2 CA GLY A 1 -9.261 -3.110 -3.850 1.00 0.00 C ATOM 3 C GLY A 1 -7.859 -3.371 -3.357 1.00 0.00 C ATOM 4 O GLY A 1 -7.508 -4.503 -3.017 1.00 0.00 O ATOM 0 H2 GLY A 1 -10.707 -1.677 -3.766 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.927 -3.893 -3.488 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.280 -3.154 -4.939 1.00 0.00 H new ATOM 8 N VAL A 2 -7.064 -2.324 -3.302 1.00 0.00 N ATOM 9 CA VAL A 2 -5.687 -2.420 -2.860 1.00 0.00 C ATOM 10 C VAL A 2 -5.474 -1.379 -1.775 1.00 0.00 C ATOM 11 O VAL A 2 -5.118 -0.232 -2.053 1.00 0.00 O ATOM 12 CB VAL A 2 -4.672 -2.162 -4.024 1.00 0.00 C ATOM 13 CG1 VAL A 2 -3.245 -2.467 -3.585 1.00 0.00 C ATOM 14 CG2 VAL A 2 -5.030 -2.959 -5.270 1.00 0.00 C ATOM 0 H VAL A 2 -7.353 -1.381 -3.562 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.509 -3.430 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.735 -1.104 -4.277 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.562 -2.279 -4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.979 -1.828 -2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.172 -3.512 -3.285 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.302 -2.753 -6.055 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.020 -4.024 -5.036 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.024 -2.672 -5.612 1.00 0.00 H new ATOM 103 N ARG A 8 6.931 -1.010 2.617 1.00 0.00 N ATOM 104 CA ARG A 8 8.093 -1.583 2.018 1.00 0.00 C ATOM 105 C ARG A 8 8.612 -0.593 1.032 1.00 0.00 C ATOM 106 O ARG A 8 7.874 -0.154 0.139 1.00 0.00 O ATOM 107 CB ARG A 8 7.797 -2.916 1.354 1.00 0.00 C ATOM 108 CG ARG A 8 7.454 -4.016 2.330 1.00 0.00 C ATOM 109 CD ARG A 8 7.155 -5.307 1.609 1.00 0.00 C ATOM 110 NE ARG A 8 6.862 -6.392 2.540 1.00 0.00 N ATOM 111 CZ ARG A 8 5.691 -7.015 2.661 1.00 0.00 C ATOM 112 NH1 ARG A 8 4.606 -6.549 2.042 1.00 0.00 N ATOM 113 NH2 ARG A 8 5.601 -8.080 3.445 1.00 0.00 N ATOM 0 HA ARG A 8 8.839 -1.795 2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.969 -2.789 0.657 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.664 -3.220 0.767 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.284 -4.165 3.021 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.591 -3.721 2.927 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.306 -5.162 0.941 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.007 -5.582 0.987 1.00 0.00 H new ATOM 0 HE ARG A 8 7.619 -6.700 3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.668 -5.708 1.469 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.714 -7.034 2.142 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.423 -8.414 3.948 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.710 -8.565 3.546 1.00 0.00 H new ATOM 127 N ARG A 9 9.850 -0.243 1.210 1.00 0.00 N ATOM 128 CA ARG A 9 10.511 0.821 0.478 1.00 0.00 C ATOM 129 C ARG A 9 10.464 0.598 -1.031 1.00 0.00 C ATOM 130 O ARG A 9 11.268 -0.161 -1.587 1.00 0.00 O ATOM 131 CB ARG A 9 11.957 0.965 0.972 1.00 0.00 C ATOM 132 CG ARG A 9 12.068 1.307 2.456 1.00 0.00 C ATOM 133 CD ARG A 9 13.517 1.376 2.901 1.00 0.00 C ATOM 134 NE ARG A 9 13.648 1.690 4.337 1.00 0.00 N ATOM 135 CZ ARG A 9 14.812 1.761 5.004 1.00 0.00 C ATOM 136 NH1 ARG A 9 15.961 1.535 4.374 1.00 0.00 N ATOM 137 NH2 ARG A 9 14.823 2.052 6.302 1.00 0.00 N ATOM 0 H ARG A 9 10.458 -0.700 1.890 1.00 0.00 H new ATOM 0 HA ARG A 9 9.973 1.749 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.491 0.034 0.782 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.454 1.742 0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.581 2.263 2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.540 0.556 3.044 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.004 0.423 2.694 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.038 2.134 2.317 1.00 0.00 H new ATOM 0 HE ARG A 9 12.791 1.866 4.862 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.961 1.307 3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.842 1.590 4.885 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.946 2.222 6.794 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.709 2.105 6.805 1.00 0.00 H new ATOM 151 N GLY A 10 9.515 1.245 -1.683 1.00 0.00 N ATOM 152 CA GLY A 10 9.393 1.140 -3.106 1.00 0.00 C ATOM 153 C GLY A 10 8.038 0.660 -3.563 1.00 0.00 C ATOM 154 O GLY A 10 7.667 0.880 -4.722 1.00 0.00 O ATOM 0 H GLY A 10 8.822 1.847 -1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.593 2.114 -3.552 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.156 0.456 -3.478 1.00 0.00 H new ATOM 158 N VAL A 11 7.290 0.006 -2.682 1.00 0.00 N ATOM 159 CA VAL A 11 5.985 -0.529 -3.061 1.00 0.00 C ATOM 160 C VAL A 11 4.921 -0.177 -2.037 1.00 0.00 C ATOM 161 O VAL A 11 3.910 -0.889 -1.865 1.00 0.00 O ATOM 162 CB VAL A 11 6.008 -2.074 -3.311 1.00 0.00 C ATOM 163 CG1 VAL A 11 6.865 -2.427 -4.520 1.00 0.00 C ATOM 164 CG2 VAL A 11 6.507 -2.822 -2.080 1.00 0.00 C ATOM 0 H VAL A 11 7.558 -0.166 -1.713 1.00 0.00 H new ATOM 0 HA VAL A 11 5.731 -0.053 -4.008 1.00 0.00 H new ATOM 0 HB VAL A 11 4.983 -2.384 -3.514 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.860 -3.507 -4.666 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.462 -1.939 -5.407 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.887 -2.088 -4.353 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.512 -3.893 -2.282 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.518 -2.493 -1.839 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.848 -2.615 -1.237 1.00 0.00 H new ATOM 253 N ARG A 17 -6.802 2.249 -1.265 1.00 0.00 N ATOM 254 CA ARG A 17 -7.379 2.289 -2.566 1.00 0.00 C ATOM 255 C ARG A 17 -8.399 1.197 -2.637 1.00 0.00 C ATOM 256 O ARG A 17 -8.286 0.195 -1.925 1.00 0.00 O ATOM 257 CB ARG A 17 -6.281 2.038 -3.581 1.00 0.00 C ATOM 258 CG ARG A 17 -5.195 3.078 -3.577 1.00 0.00 C ATOM 259 CD ARG A 17 -3.905 2.515 -4.144 1.00 0.00 C ATOM 260 NE ARG A 17 -3.359 1.471 -3.258 1.00 0.00 N ATOM 261 CZ ARG A 17 -2.078 1.120 -3.161 1.00 0.00 C ATOM 262 NH1 ARG A 17 -1.189 1.584 -4.040 1.00 0.00 N ATOM 263 NH2 ARG A 17 -1.691 0.262 -2.211 1.00 0.00 N ATOM 0 HA ARG A 17 -7.846 3.252 -2.771 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.836 1.062 -3.386 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.724 1.993 -4.576 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.510 3.940 -4.165 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.027 3.430 -2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.088 2.099 -5.135 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.175 3.315 -4.264 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.023 0.972 -2.665 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.490 2.209 -4.788 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.208 1.314 -3.964 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.377 -0.123 -1.561 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.710 -0.007 -2.136 1.00 0.00 H new ATOM 277 N ARG A 18 -9.376 1.392 -3.471 1.00 0.00 N ATOM 278 CA ARG A 18 -10.461 0.445 -3.659 1.00 0.00 C ATOM 279 C ARG A 18 -9.929 -0.846 -4.257 1.00 0.00 C ATOM 280 O ARG A 18 -9.639 -0.917 -5.460 1.00 0.00 O ATOM 281 CB ARG A 18 -11.539 1.029 -4.571 1.00 0.00 C ATOM 282 CG ARG A 18 -12.196 2.295 -4.054 1.00 0.00 C ATOM 283 CD ARG A 18 -13.234 2.807 -5.043 1.00 0.00 C ATOM 284 NE ARG A 18 -14.347 1.854 -5.230 1.00 0.00 N ATOM 285 CZ ARG A 18 -15.108 1.755 -6.331 1.00 0.00 C ATOM 286 NH1 ARG A 18 -14.869 2.534 -7.387 1.00 0.00 N ATOM 287 NH2 ARG A 18 -16.123 0.882 -6.365 1.00 0.00 N ATOM 0 H ARG A 18 -9.453 2.225 -4.055 1.00 0.00 H new ATOM 0 HA ARG A 18 -10.904 0.237 -2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.096 1.238 -5.545 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.310 0.275 -4.727 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.669 2.098 -3.092 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.439 3.061 -3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.629 3.760 -4.691 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.755 2.996 -6.004 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.554 1.219 -4.459 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.105 3.209 -7.360 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -15.450 2.455 -8.221 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.317 0.293 -5.555 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.702 0.806 -7.201 1.00 0.00 H new