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+ -169:sc= 0 (180deg=-0.255) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.845 -0.316 -3.349 1.00 0.00 N ATOM 2 CA ARG A 1 1.692 0.452 -4.586 1.00 0.00 C ATOM 3 C ARG A 1 0.418 1.324 -4.662 1.00 0.00 C ATOM 4 O ARG A 1 0.171 1.897 -5.724 1.00 0.00 O ATOM 5 CB ARG A 1 1.704 -0.528 -5.778 1.00 0.00 C ATOM 6 CG ARG A 1 2.965 -1.401 -5.868 1.00 0.00 C ATOM 7 CD ARG A 1 2.923 -2.239 -7.152 1.00 0.00 C ATOM 8 NE ARG A 1 4.086 -3.133 -7.257 1.00 0.00 N ATOM 9 CZ ARG A 1 4.148 -4.404 -6.823 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.111 -4.997 -6.214 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.277 -5.099 -7.003 1.00 0.00 N ATOM 0 H3 ARG A 1 2.803 -0.719 -3.307 1.00 0.00 H new ATOM 0 HA ARG A 1 2.528 1.151 -4.613 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.831 -1.177 -5.708 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.604 0.041 -6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.855 -0.772 -5.862 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.030 -2.054 -4.998 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.007 -2.830 -7.171 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.894 -1.577 -8.018 1.00 0.00 H new ATOM 0 HE ARG A 1 4.923 -2.754 -7.700 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.243 -4.482 -6.068 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.190 -5.963 -5.896 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.076 -4.664 -7.464 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.339 -6.064 -6.679 1.00 0.00 H new ATOM 25 N ARG A 2 -0.389 1.434 -3.589 1.00 0.00 N ATOM 26 CA ARG A 2 -1.729 2.015 -3.660 1.00 0.00 C ATOM 27 C ARG A 2 -1.915 3.281 -2.813 1.00 0.00 C ATOM 28 O ARG A 2 -2.250 4.315 -3.390 1.00 0.00 O ATOM 29 CB ARG A 2 -2.795 0.959 -3.302 1.00 0.00 C ATOM 30 CG ARG A 2 -2.721 -0.348 -4.106 1.00 0.00 C ATOM 31 CD ARG A 2 -1.899 -1.430 -3.394 1.00 0.00 C ATOM 32 NE ARG A 2 -1.805 -2.637 -4.222 1.00 0.00 N ATOM 33 CZ ARG A 2 -1.484 -3.867 -3.785 1.00 0.00 C ATOM 34 NH1 ARG A 2 -1.218 -4.110 -2.494 1.00 0.00 N ATOM 35 NH2 ARG A 2 -1.431 -4.876 -4.662 1.00 0.00 N ATOM 0 H ARG A 2 -0.124 1.121 -2.655 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.858 2.334 -4.694 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.704 0.720 -2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.782 1.399 -3.446 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.730 -0.720 -4.282 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.281 -0.146 -5.082 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.900 -1.052 -3.178 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.361 -1.674 -2.437 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.001 -2.534 -5.218 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.256 -3.351 -1.814 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.977 -5.054 -2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.633 -4.706 -5.647 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.189 -5.815 -4.345 1.00 0.00 H new ATOM 101 N ARG A 5 1.779 1.879 1.949 1.00 0.00 N ATOM 102 CA ARG A 5 3.167 1.416 2.001 1.00 0.00 C ATOM 103 C ARG A 5 3.425 0.498 0.796 1.00 0.00 C ATOM 104 O ARG A 5 4.556 0.413 0.319 1.00 0.00 O ATOM 105 CB ARG A 5 3.422 0.770 3.383 1.00 0.00 C ATOM 106 CG ARG A 5 4.483 -0.332 3.511 1.00 0.00 C ATOM 107 CD ARG A 5 3.957 -1.704 3.060 1.00 0.00 C ATOM 108 NE ARG A 5 4.571 -2.796 3.831 1.00 0.00 N ATOM 109 CZ ARG A 5 5.742 -3.396 3.558 1.00 0.00 C ATOM 110 NH1 ARG A 5 6.484 -3.049 2.497 1.00 0.00 N ATOM 111 NH2 ARG A 5 6.181 -4.363 4.371 1.00 0.00 N ATOM 0 HA ARG A 5 3.885 2.232 1.915 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.694 1.569 4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.476 0.356 3.731 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.355 -0.065 2.913 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.815 -0.395 4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.874 -1.737 3.179 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.165 -1.844 1.999 1.00 0.00 H new ATOM 0 HE ARG A 5 4.060 -3.129 4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.164 -2.311 1.870 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.369 -3.523 2.316 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.629 -4.635 5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.068 -4.828 4.178 1.00 0.00 H new ATOM 125 N PHE A 6 2.361 -0.137 0.279 1.00 0.00 N ATOM 126 CA PHE A 6 2.327 -0.831 -0.999 1.00 0.00 C ATOM 127 C PHE A 6 2.071 0.188 -2.129 1.00 0.00 C ATOM 128 O PHE A 6 2.096 1.400 -1.908 1.00 0.00 O ATOM 129 CB PHE A 6 1.244 -1.924 -0.930 1.00 0.00 C ATOM 130 CG PHE A 6 1.468 -2.954 0.165 1.00 0.00 C ATOM 131 CD1 PHE A 6 2.676 -3.680 0.219 1.00 0.00 C ATOM 132 CD2 PHE A 6 0.470 -3.194 1.130 1.00 0.00 C ATOM 133 CE1 PHE A 6 2.891 -4.623 1.238 1.00 0.00 C ATOM 134 CE2 PHE A 6 0.681 -4.149 2.140 1.00 0.00 C ATOM 135 CZ PHE A 6 1.894 -4.858 2.200 1.00 0.00 C ATOM 0 H PHE A 6 1.467 -0.177 0.769 1.00 0.00 H new ATOM 0 HA PHE A 6 3.280 -1.313 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.275 -1.450 -0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.198 -2.436 -1.891 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.439 -3.510 -0.526 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.459 -2.644 1.094 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.823 -5.167 1.282 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.090 -4.339 2.872 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.059 -5.582 2.984 1.00 0.00 H new