USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 48 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 ARG H1 : A 1 ARG N : A 6 PHE C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 6 PHE C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ -167:sc= 0 (180deg=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.029 -0.111 -3.423 1.00 0.00 N ATOM 2 CA ARG A 1 1.809 0.757 -4.579 1.00 0.00 C ATOM 3 C ARG A 1 0.309 1.098 -4.698 1.00 0.00 C ATOM 4 O ARG A 1 -0.279 0.953 -5.771 1.00 0.00 O ATOM 5 CB ARG A 1 2.379 0.085 -5.846 1.00 0.00 C ATOM 6 CG ARG A 1 3.885 -0.235 -5.779 1.00 0.00 C ATOM 7 CD ARG A 1 4.792 0.989 -5.582 1.00 0.00 C ATOM 8 NE ARG A 1 4.768 1.886 -6.751 1.00 0.00 N ATOM 9 CZ ARG A 1 4.341 3.161 -6.782 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.853 3.778 -5.697 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.408 3.837 -7.934 1.00 0.00 N ATOM 0 H3 ARG A 1 3.047 -0.160 -3.214 1.00 0.00 H new ATOM 0 HA ARG A 1 2.338 1.702 -4.453 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.832 -0.840 -6.028 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.197 0.737 -6.700 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.058 -0.934 -4.961 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.176 -0.742 -6.699 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.473 1.538 -4.696 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.814 0.658 -5.400 1.00 0.00 H new ATOM 0 HE ARG A 1 5.112 1.499 -7.630 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.796 3.279 -4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.539 4.746 -5.759 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.778 3.385 -8.770 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.089 4.805 -7.977 1.00 0.00 H new ATOM 25 N ARG A 2 -0.319 1.502 -3.577 1.00 0.00 N ATOM 26 CA ARG A 2 -1.759 1.686 -3.449 1.00 0.00 C ATOM 27 C ARG A 2 -2.079 3.014 -2.750 1.00 0.00 C ATOM 28 O ARG A 2 -2.675 3.881 -3.388 1.00 0.00 O ATOM 29 CB ARG A 2 -2.398 0.500 -2.704 1.00 0.00 C ATOM 30 CG ARG A 2 -2.103 -0.898 -3.252 1.00 0.00 C ATOM 31 CD ARG A 2 -2.722 -1.911 -2.282 1.00 0.00 C ATOM 32 NE ARG A 2 -2.534 -3.283 -2.758 1.00 0.00 N ATOM 33 CZ ARG A 2 -3.394 -3.985 -3.517 1.00 0.00 C ATOM 34 NH1 ARG A 2 -4.553 -3.462 -3.941 1.00 0.00 N ATOM 35 NH2 ARG A 2 -3.084 -5.240 -3.862 1.00 0.00 N ATOM 0 H ARG A 2 0.186 1.713 -2.716 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.188 1.723 -4.451 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.069 0.534 -1.665 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.479 0.643 -2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.524 -1.016 -4.250 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.028 -1.057 -3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.268 -1.800 -1.297 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.786 -1.706 -2.168 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.669 -3.751 -2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.804 -2.506 -3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.184 -4.020 -4.516 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.205 -5.652 -3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.727 -5.784 -4.437 1.00 0.00 H new ATOM 101 N ARG A 5 1.696 1.706 2.134 1.00 0.00 N ATOM 102 CA ARG A 5 3.083 1.243 2.044 1.00 0.00 C ATOM 103 C ARG A 5 3.296 0.413 0.770 1.00 0.00 C ATOM 104 O ARG A 5 4.416 0.334 0.267 1.00 0.00 O ATOM 105 CB ARG A 5 3.527 0.543 3.355 1.00 0.00 C ATOM 106 CG ARG A 5 3.845 -0.962 3.291 1.00 0.00 C ATOM 107 CD ARG A 5 2.613 -1.845 3.052 1.00 0.00 C ATOM 108 NE ARG A 5 2.173 -2.519 4.282 1.00 0.00 N ATOM 109 CZ ARG A 5 2.611 -3.712 4.723 1.00 0.00 C ATOM 110 NH1 ARG A 5 3.522 -4.425 4.046 1.00 0.00 N ATOM 111 NH2 ARG A 5 2.128 -4.203 5.869 1.00 0.00 N ATOM 0 HA ARG A 5 3.746 2.102 1.946 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.413 1.057 3.726 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.741 0.688 4.096 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.567 -1.138 2.493 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.321 -1.263 4.224 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.799 -1.234 2.662 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.844 -2.591 2.292 1.00 0.00 H new ATOM 0 HE ARG A 5 1.475 -2.040 4.851 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.903 -4.066 3.171 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.834 -5.327 4.406 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.435 -3.674 6.399 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.452 -5.107 6.214 1.00 0.00 H new ATOM 125 N PHE A 6 2.207 -0.153 0.230 1.00 0.00 N ATOM 126 CA PHE A 6 2.136 -0.774 -1.078 1.00 0.00 C ATOM 127 C PHE A 6 2.156 0.316 -2.163 1.00 0.00 C ATOM 128 O PHE A 6 2.232 1.513 -1.874 1.00 0.00 O ATOM 129 CB PHE A 6 0.832 -1.588 -1.152 1.00 0.00 C ATOM 130 CG PHE A 6 0.592 -2.552 -0.003 1.00 0.00 C ATOM 131 CD1 PHE A 6 1.299 -3.768 0.060 1.00 0.00 C ATOM 132 CD2 PHE A 6 -0.344 -2.236 1.002 1.00 0.00 C ATOM 133 CE1 PHE A 6 1.071 -4.662 1.121 1.00 0.00 C ATOM 134 CE2 PHE A 6 -0.571 -3.131 2.062 1.00 0.00 C ATOM 135 CZ PHE A 6 0.136 -4.345 2.121 1.00 0.00 C ATOM 0 H PHE A 6 1.316 -0.186 0.726 1.00 0.00 H new ATOM 0 HA PHE A 6 2.988 -1.434 -1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.006 -0.893 -1.200 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.831 -2.154 -2.083 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.017 -4.014 -0.708 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.888 -1.304 0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.615 -5.594 1.167 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.289 -2.886 2.831 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.039 -5.033 2.934 1.00 0.00 H new