USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=0 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+ 180:sc= -0.0596 (180deg=-0.0596) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.929 0.108 -3.257 1.00 0.00 N ATOM 2 CA ARG A 1 1.714 1.028 -4.385 1.00 0.00 C ATOM 3 C ARG A 1 0.365 1.767 -4.274 1.00 0.00 C ATOM 4 O ARG A 1 0.214 2.852 -4.834 1.00 0.00 O ATOM 5 CB ARG A 1 1.813 0.211 -5.692 1.00 0.00 C ATOM 6 CG ARG A 1 1.545 0.992 -6.995 1.00 0.00 C ATOM 7 CD ARG A 1 0.083 0.882 -7.460 1.00 0.00 C ATOM 8 NE ARG A 1 -0.164 1.672 -8.677 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.761 2.877 -8.740 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.179 3.524 -7.642 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.945 3.449 -9.935 1.00 0.00 N ATOM 0 H3 ARG A 1 2.846 -0.369 -3.368 1.00 0.00 H new ATOM 0 HA ARG A 1 2.479 1.805 -4.376 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.810 -0.225 -5.751 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.106 -0.617 -5.635 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.796 2.042 -6.843 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.201 0.617 -7.780 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.161 -0.163 -7.650 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.578 1.224 -6.664 1.00 0.00 H new ATOM 0 HE ARG A 1 0.148 1.267 -9.560 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.048 3.104 -6.722 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.628 4.436 -7.727 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.635 2.972 -10.782 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.396 4.362 -10.000 1.00 0.00 H new ATOM 25 N ARG A 2 -0.604 1.178 -3.557 1.00 0.00 N ATOM 26 CA ARG A 2 -2.005 1.578 -3.524 1.00 0.00 C ATOM 27 C ARG A 2 -2.229 2.980 -2.930 1.00 0.00 C ATOM 28 O ARG A 2 -2.755 3.845 -3.628 1.00 0.00 O ATOM 29 CB ARG A 2 -2.823 0.507 -2.775 1.00 0.00 C ATOM 30 CG ARG A 2 -2.624 -0.935 -3.277 1.00 0.00 C ATOM 31 CD ARG A 2 -3.253 -1.936 -2.300 1.00 0.00 C ATOM 32 NE ARG A 2 -3.303 -3.286 -2.882 1.00 0.00 N ATOM 33 CZ ARG A 2 -2.429 -4.284 -2.660 1.00 0.00 C ATOM 34 NH1 ARG A 2 -1.394 -4.150 -1.820 1.00 0.00 N ATOM 35 NH2 ARG A 2 -2.597 -5.447 -3.299 1.00 0.00 N ATOM 0 H ARG A 2 -0.416 0.373 -2.959 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.351 1.649 -4.555 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.562 0.546 -1.717 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.881 0.760 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.074 -1.048 -4.263 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.560 -1.145 -3.387 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.677 -1.957 -1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.261 -1.611 -2.041 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.077 -3.485 -3.516 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.250 -3.270 -1.325 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.750 -4.928 -1.675 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.379 -5.567 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.943 -6.214 -3.142 1.00 0.00 H new ATOM 101 N ARG A 5 2.092 1.693 2.643 1.00 0.00 N ATOM 102 CA ARG A 5 3.370 0.998 2.411 1.00 0.00 C ATOM 103 C ARG A 5 3.337 0.107 1.126 1.00 0.00 C ATOM 104 O ARG A 5 4.363 -0.463 0.780 1.00 0.00 O ATOM 105 CB ARG A 5 3.827 0.187 3.657 1.00 0.00 C ATOM 106 CG ARG A 5 4.434 1.043 4.787 1.00 0.00 C ATOM 107 CD ARG A 5 3.486 2.114 5.338 1.00 0.00 C ATOM 108 NE ARG A 5 4.099 2.876 6.437 1.00 0.00 N ATOM 109 CZ ARG A 5 4.058 4.214 6.587 1.00 0.00 C ATOM 110 NH1 ARG A 5 3.426 5.012 5.714 1.00 0.00 N ATOM 111 NH2 ARG A 5 4.669 4.769 7.640 1.00 0.00 N ATOM 0 HA ARG A 5 4.116 1.774 2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.972 -0.361 4.052 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.563 -0.554 3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.737 0.387 5.603 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.337 1.528 4.416 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.204 2.796 4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.570 1.641 5.691 1.00 0.00 H new ATOM 0 HE ARG A 5 4.600 2.344 7.149 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.955 4.610 4.904 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.416 6.021 5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.157 4.180 8.315 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.647 5.781 7.768 1.00 0.00 H new ATOM 125 N PHE A 6 2.195 0.032 0.427 1.00 0.00 N ATOM 126 CA PHE A 6 2.039 -0.593 -0.898 1.00 0.00 C ATOM 127 C PHE A 6 2.086 0.503 -1.987 1.00 0.00 C ATOM 128 O PHE A 6 2.207 1.692 -1.691 1.00 0.00 O ATOM 129 CB PHE A 6 0.685 -1.329 -0.971 1.00 0.00 C ATOM 130 CG PHE A 6 0.162 -1.971 0.306 1.00 0.00 C ATOM 131 CD1 PHE A 6 0.920 -2.958 0.991 1.00 0.00 C ATOM 132 CD2 PHE A 6 -1.075 -1.575 0.823 1.00 0.00 C ATOM 133 CE1 PHE A 6 0.444 -3.503 2.184 1.00 0.00 C ATOM 134 CE2 PHE A 6 -1.565 -2.139 2.026 1.00 0.00 C ATOM 135 CZ PHE A 6 -0.807 -3.080 2.715 1.00 0.00 C ATOM 0 H PHE A 6 1.320 0.419 0.781 1.00 0.00 H new ATOM 0 HA PHE A 6 2.846 -1.308 -1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.065 -0.619 -1.322 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.766 -2.108 -1.729 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.866 -3.287 0.588 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.661 -0.833 0.301 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.026 -4.248 2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.529 -1.838 2.409 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.166 -3.488 3.648 1.00 0.00 H new