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 -10.751 -1.690 -2.789 1.00 0.00 N ATOM 2 CA GLY A 1 -10.358 -2.644 -3.792 1.00 0.00 C ATOM 3 C GLY A 1 -8.859 -2.810 -3.771 1.00 0.00 C ATOM 4 O GLY A 1 -8.334 -3.930 -3.787 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.785 -1.576 -2.804 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.843 -3.602 -3.607 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.683 -2.307 -4.776 1.00 0.00 H new ATOM 8 N VAL A 2 -8.162 -1.700 -3.727 1.00 0.00 N ATOM 9 CA VAL A 2 -6.724 -1.714 -3.620 1.00 0.00 C ATOM 10 C VAL A 2 -6.258 -0.905 -2.403 1.00 0.00 C ATOM 11 O VAL A 2 -5.827 0.246 -2.486 1.00 0.00 O ATOM 12 CB VAL A 2 -5.989 -1.311 -4.957 1.00 0.00 C ATOM 13 CG1 VAL A 2 -6.384 0.069 -5.472 1.00 0.00 C ATOM 14 CG2 VAL A 2 -4.467 -1.438 -4.825 1.00 0.00 C ATOM 0 H VAL A 2 -8.573 -0.767 -3.764 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.427 -2.749 -3.453 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.327 -2.025 -5.708 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.842 0.282 -6.393 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.456 0.091 -5.668 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.137 0.821 -4.723 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.995 -1.152 -5.765 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.115 -0.783 -4.028 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.207 -2.470 -4.588 1.00 0.00 H new ATOM 103 N ARG A 8 7.440 -0.464 2.741 1.00 0.00 N ATOM 104 CA ARG A 8 8.517 -1.311 2.299 1.00 0.00 C ATOM 105 C ARG A 8 9.423 -0.464 1.417 1.00 0.00 C ATOM 106 O ARG A 8 8.957 0.465 0.769 1.00 0.00 O ATOM 107 CB ARG A 8 7.935 -2.514 1.521 1.00 0.00 C ATOM 108 CG ARG A 8 6.874 -3.285 2.312 1.00 0.00 C ATOM 109 CD ARG A 8 6.202 -4.394 1.496 1.00 0.00 C ATOM 110 NE ARG A 8 7.050 -5.577 1.291 1.00 0.00 N ATOM 111 CZ ARG A 8 6.842 -6.518 0.347 1.00 0.00 C ATOM 112 NH1 ARG A 8 5.882 -6.364 -0.567 1.00 0.00 N ATOM 113 NH2 ARG A 8 7.603 -7.599 0.320 1.00 0.00 N ATOM 0 HA ARG A 8 9.089 -1.708 3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.497 -2.158 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.745 -3.193 1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.336 -3.723 3.197 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.113 -2.588 2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.285 -4.699 2.001 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.913 -3.993 0.525 1.00 0.00 H new ATOM 0 HE ARG A 8 7.854 -5.695 1.907 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.297 -5.529 -0.556 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.733 -7.082 -1.276 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.344 -7.719 1.011 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.449 -8.313 -0.392 1.00 0.00 H new ATOM 127 N ARG A 9 10.703 -0.757 1.427 1.00 0.00 N ATOM 128 CA ARG A 9 11.706 0.019 0.683 1.00 0.00 C ATOM 129 C ARG A 9 11.440 -0.015 -0.821 1.00 0.00 C ATOM 130 O ARG A 9 11.658 -1.040 -1.481 1.00 0.00 O ATOM 131 CB ARG A 9 13.123 -0.499 0.957 1.00 0.00 C ATOM 132 CG ARG A 9 13.594 -0.395 2.396 1.00 0.00 C ATOM 133 CD ARG A 9 14.996 -0.972 2.522 1.00 0.00 C ATOM 134 NE ARG A 9 15.519 -0.933 3.891 1.00 0.00 N ATOM 135 CZ ARG A 9 16.455 -1.764 4.382 1.00 0.00 C ATOM 136 NH1 ARG A 9 16.897 -2.778 3.649 1.00 0.00 N ATOM 137 NH2 ARG A 9 16.931 -1.580 5.605 1.00 0.00 N ATOM 0 H ARG A 9 11.094 -1.541 1.949 1.00 0.00 H new ATOM 0 HA ARG A 9 11.627 1.049 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.173 -1.544 0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.820 0.051 0.325 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.590 0.647 2.715 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.909 -0.932 3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.989 -2.004 2.173 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.669 -0.418 1.867 1.00 0.00 H new ATOM 0 HE ARG A 9 15.144 -0.222 4.519 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.527 -2.929 2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.607 -3.407 4.024 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.587 -0.807 6.175 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.641 -2.211 5.976 1.00 0.00 H new ATOM 151 N GLY A 10 10.942 1.087 -1.346 1.00 0.00 N ATOM 152 CA GLY A 10 10.653 1.185 -2.761 1.00 0.00 C ATOM 153 C GLY A 10 9.178 1.040 -3.022 1.00 0.00 C ATOM 154 O GLY A 10 8.655 1.489 -4.054 1.00 0.00 O ATOM 0 H GLY A 10 10.729 1.929 -0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.000 2.146 -3.141 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.199 0.412 -3.302 1.00 0.00 H new ATOM 158 N VAL A 11 8.503 0.439 -2.078 1.00 0.00 N ATOM 159 CA VAL A 11 7.094 0.182 -2.160 1.00 0.00 C ATOM 160 C VAL A 11 6.436 0.726 -0.898 1.00 0.00 C ATOM 161 O VAL A 11 5.952 -0.012 -0.032 1.00 0.00 O ATOM 162 CB VAL A 11 6.781 -1.348 -2.340 1.00 0.00 C ATOM 163 CG1 VAL A 11 5.280 -1.596 -2.495 1.00 0.00 C ATOM 164 CG2 VAL A 11 7.523 -1.913 -3.545 1.00 0.00 C ATOM 0 H VAL A 11 8.929 0.108 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 11 6.692 0.682 -3.042 1.00 0.00 H new ATOM 0 HB VAL A 11 7.123 -1.858 -1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.098 -2.664 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.759 -1.239 -1.607 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.912 -1.063 -3.371 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.292 -2.973 -3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.212 -1.382 -4.445 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.596 -1.788 -3.403 1.00 0.00 H new ATOM 253 N ARG A 17 -7.953 2.515 -0.768 1.00 0.00 N ATOM 254 CA ARG A 17 -8.926 2.451 -1.808 1.00 0.00 C ATOM 255 C ARG A 17 -9.760 1.217 -1.603 1.00 0.00 C ATOM 256 O ARG A 17 -9.263 0.207 -1.091 1.00 0.00 O ATOM 257 CB ARG A 17 -8.241 2.387 -3.174 1.00 0.00 C ATOM 258 CG ARG A 17 -7.260 3.516 -3.445 1.00 0.00 C ATOM 259 CD ARG A 17 -7.947 4.865 -3.442 1.00 0.00 C ATOM 260 NE ARG A 17 -6.989 5.950 -3.615 1.00 0.00 N ATOM 261 CZ ARG A 17 -7.288 7.243 -3.668 1.00 0.00 C ATOM 262 NH1 ARG A 17 -8.559 7.645 -3.697 1.00 0.00 N ATOM 263 NH2 ARG A 17 -6.310 8.136 -3.761 1.00 0.00 N ATOM 0 HA ARG A 17 -9.553 3.342 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.713 1.437 -3.256 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.006 2.395 -3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.475 3.505 -2.689 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.777 3.355 -4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.687 4.900 -4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.485 4.999 -2.504 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.005 5.695 -3.703 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.312 6.957 -3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.778 8.640 -3.738 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.338 7.827 -3.791 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.530 9.131 -3.802 1.00 0.00 H new ATOM 277 N ARG A 18 -11.012 1.299 -1.951 1.00 0.00 N ATOM 278 CA ARG A 18 -11.916 0.174 -1.852 1.00 0.00 C ATOM 279 C ARG A 18 -11.671 -0.785 -3.003 1.00 0.00 C ATOM 280 O ARG A 18 -12.273 -0.662 -4.084 1.00 0.00 O ATOM 281 CB ARG A 18 -13.372 0.642 -1.833 1.00 0.00 C ATOM 282 CG ARG A 18 -13.773 1.497 -0.621 1.00 0.00 C ATOM 283 CD ARG A 18 -13.662 0.730 0.709 1.00 0.00 C ATOM 284 NE ARG A 18 -12.275 0.538 1.169 1.00 0.00 N ATOM 285 CZ ARG A 18 -11.689 -0.637 1.432 1.00 0.00 C ATOM 286 NH1 ARG A 18 -12.355 -1.769 1.273 1.00 0.00 N ATOM 287 NH2 ARG A 18 -10.438 -0.668 1.871 1.00 0.00 N ATOM 0 H ARG A 18 -11.443 2.149 -2.314 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.725 -0.347 -0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.564 1.215 -2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.018 -0.235 -1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.138 2.382 -0.580 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.798 1.846 -0.750 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.218 1.269 1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.136 -0.245 0.596 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.710 1.377 1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.322 -1.751 0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.902 -2.660 1.475 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.924 0.202 2.008 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.990 -1.562 2.072 1.00 0.00 H new