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= -0.366 (180deg=-0.366) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.498 -1.389 -1.231 1.00 0.00 N ATOM 2 CA GLY A 1 -11.492 -2.629 -1.933 1.00 0.00 C ATOM 3 C GLY A 1 -10.115 -3.246 -1.913 1.00 0.00 C ATOM 4 O GLY A 1 -9.887 -4.253 -1.249 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.454 -0.980 -1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.209 -3.313 -1.479 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.810 -2.471 -2.963 1.00 0.00 H new ATOM 8 N VAL A 2 -9.178 -2.604 -2.584 1.00 0.00 N ATOM 9 CA VAL A 2 -7.825 -3.102 -2.711 1.00 0.00 C ATOM 10 C VAL A 2 -6.876 -1.944 -2.532 1.00 0.00 C ATOM 11 O VAL A 2 -6.921 -0.984 -3.295 1.00 0.00 O ATOM 12 CB VAL A 2 -7.565 -3.754 -4.112 1.00 0.00 C ATOM 13 CG1 VAL A 2 -6.122 -4.229 -4.239 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.514 -4.914 -4.364 1.00 0.00 C ATOM 0 H VAL A 2 -9.337 -1.716 -3.059 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.671 -3.870 -1.953 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.747 -2.986 -4.864 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.971 -4.677 -5.221 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.448 -3.381 -4.120 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.913 -4.970 -3.467 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.309 -5.346 -5.344 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.372 -5.674 -3.596 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.543 -4.556 -4.334 1.00 0.00 H new ATOM 103 N ARG A 8 7.293 -1.060 2.718 1.00 0.00 N ATOM 104 CA ARG A 8 8.494 -1.564 2.153 1.00 0.00 C ATOM 105 C ARG A 8 9.432 -0.416 1.927 1.00 0.00 C ATOM 106 O ARG A 8 9.018 0.668 1.502 1.00 0.00 O ATOM 107 CB ARG A 8 8.214 -2.293 0.834 1.00 0.00 C ATOM 108 CG ARG A 8 7.255 -3.467 0.962 1.00 0.00 C ATOM 109 CD ARG A 8 7.798 -4.541 1.892 1.00 0.00 C ATOM 110 NE ARG A 8 9.053 -5.109 1.396 1.00 0.00 N ATOM 111 CZ ARG A 8 9.747 -6.078 1.988 1.00 0.00 C ATOM 112 NH1 ARG A 8 9.386 -6.530 3.187 1.00 0.00 N ATOM 113 NH2 ARG A 8 10.834 -6.559 1.400 1.00 0.00 N ATOM 0 HA ARG A 8 8.944 -2.284 2.837 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.805 -1.580 0.118 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.157 -2.652 0.423 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.295 -3.113 1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.073 -3.897 -0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.958 -4.116 2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.059 -5.334 2.001 1.00 0.00 H new ATOM 0 HE ARG A 8 9.426 -4.731 0.525 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.573 -6.133 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.923 -7.273 3.635 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.134 -6.186 0.499 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.370 -7.302 1.849 1.00 0.00 H new ATOM 127 N ARG A 9 10.668 -0.639 2.209 1.00 0.00 N ATOM 128 CA ARG A 9 11.684 0.370 2.074 1.00 0.00 C ATOM 129 C ARG A 9 12.073 0.532 0.619 1.00 0.00 C ATOM 130 O ARG A 9 13.038 -0.068 0.118 1.00 0.00 O ATOM 131 CB ARG A 9 12.873 0.054 2.972 1.00 0.00 C ATOM 132 CG ARG A 9 12.479 0.030 4.435 1.00 0.00 C ATOM 133 CD ARG A 9 13.621 -0.321 5.354 1.00 0.00 C ATOM 134 NE ARG A 9 14.739 0.621 5.261 1.00 0.00 N ATOM 135 CZ ARG A 9 15.077 1.500 6.213 1.00 0.00 C ATOM 136 NH1 ARG A 9 14.258 1.733 7.245 1.00 0.00 N ATOM 137 NH2 ARG A 9 16.204 2.178 6.105 1.00 0.00 N ATOM 0 H ARG A 9 11.016 -1.537 2.545 1.00 0.00 H new ATOM 0 HA ARG A 9 11.288 1.330 2.406 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.294 -0.912 2.692 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.654 0.799 2.817 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.084 1.007 4.714 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.674 -0.691 4.576 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.259 -0.347 6.382 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.977 -1.324 5.116 1.00 0.00 H new ATOM 0 HE ARG A 9 15.301 0.606 4.410 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.368 1.239 7.311 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.524 2.404 7.966 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.812 2.031 5.300 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.467 2.849 6.827 1.00 0.00 H new ATOM 151 N GLY A 10 11.266 1.296 -0.051 1.00 0.00 N ATOM 152 CA GLY A 10 11.422 1.583 -1.435 1.00 0.00 C ATOM 153 C GLY A 10 10.091 1.963 -2.001 1.00 0.00 C ATOM 154 O GLY A 10 9.928 3.027 -2.590 1.00 0.00 O ATOM 0 H GLY A 10 10.455 1.750 0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.137 2.394 -1.574 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.820 0.714 -1.958 1.00 0.00 H new ATOM 158 N VAL A 11 9.118 1.123 -1.745 1.00 0.00 N ATOM 159 CA VAL A 11 7.762 1.320 -2.195 1.00 0.00 C ATOM 160 C VAL A 11 6.864 1.196 -0.987 1.00 0.00 C ATOM 161 O VAL A 11 6.642 0.097 -0.473 1.00 0.00 O ATOM 162 CB VAL A 11 7.343 0.265 -3.265 1.00 0.00 C ATOM 163 CG1 VAL A 11 5.920 0.521 -3.757 1.00 0.00 C ATOM 164 CG2 VAL A 11 8.313 0.268 -4.437 1.00 0.00 C ATOM 0 H VAL A 11 9.249 0.266 -1.207 1.00 0.00 H new ATOM 0 HA VAL A 11 7.678 2.301 -2.662 1.00 0.00 H new ATOM 0 HB VAL A 11 7.373 -0.717 -2.793 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.652 -0.228 -4.502 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.228 0.461 -2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.862 1.514 -4.204 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.000 -0.476 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.320 1.254 -4.901 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.315 0.027 -4.081 1.00 0.00 H new ATOM 253 N ARG A 17 -7.970 2.507 -1.090 1.00 0.00 N ATOM 254 CA ARG A 17 -9.263 2.457 -1.686 1.00 0.00 C ATOM 255 C ARG A 17 -10.075 1.387 -1.014 1.00 0.00 C ATOM 256 O ARG A 17 -9.525 0.425 -0.444 1.00 0.00 O ATOM 257 CB ARG A 17 -9.159 2.227 -3.192 1.00 0.00 C ATOM 258 CG ARG A 17 -8.575 3.417 -3.920 1.00 0.00 C ATOM 259 CD ARG A 17 -8.387 3.157 -5.396 1.00 0.00 C ATOM 260 NE ARG A 17 -7.859 4.345 -6.076 1.00 0.00 N ATOM 261 CZ ARG A 17 -7.169 4.341 -7.215 1.00 0.00 C ATOM 262 NH1 ARG A 17 -6.876 3.195 -7.817 1.00 0.00 N ATOM 263 NH2 ARG A 17 -6.772 5.490 -7.746 1.00 0.00 N ATOM 0 HA ARG A 17 -9.766 3.414 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.540 1.350 -3.381 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.149 2.010 -3.593 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.230 4.278 -3.787 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.614 3.676 -3.475 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.704 2.319 -5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.339 2.871 -5.843 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.035 5.250 -5.640 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.180 2.312 -7.407 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.347 3.198 -8.689 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.996 6.370 -7.282 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.243 5.493 -8.618 1.00 0.00 H new ATOM 277 N ARG A 18 -11.354 1.562 -1.067 1.00 0.00 N ATOM 278 CA ARG A 18 -12.328 0.697 -0.430 1.00 0.00 C ATOM 279 C ARG A 18 -12.517 -0.569 -1.251 1.00 0.00 C ATOM 280 O ARG A 18 -13.549 -0.763 -1.915 1.00 0.00 O ATOM 281 CB ARG A 18 -13.653 1.458 -0.265 1.00 0.00 C ATOM 282 CG ARG A 18 -13.538 2.687 0.630 1.00 0.00 C ATOM 283 CD ARG A 18 -14.759 3.589 0.545 1.00 0.00 C ATOM 284 NE ARG A 18 -16.020 2.917 0.900 1.00 0.00 N ATOM 285 CZ ARG A 18 -17.148 3.554 1.258 1.00 0.00 C ATOM 286 NH1 ARG A 18 -17.146 4.873 1.429 1.00 0.00 N ATOM 287 NH2 ARG A 18 -18.269 2.866 1.463 1.00 0.00 N ATOM 0 H ARG A 18 -11.780 2.339 -1.572 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.972 0.403 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.012 1.765 -1.247 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.401 0.784 0.151 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.398 2.368 1.663 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.651 3.255 0.349 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.615 4.443 1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.840 3.981 -0.469 1.00 0.00 H new ATOM 0 HE ARG A 18 -16.039 1.898 0.872 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -16.287 5.404 1.288 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -18.004 5.353 1.701 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -18.274 1.852 1.348 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -19.123 3.352 1.735 1.00 0.00 H new