USER MOD reduce.3.24.130724 H: found=0, std=0, add=36, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 36 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 ALA H1 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD Single : A 1 ALA N :NH3+ -119:sc= -0.275 (180deg=-2.28!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.890 24.567 12.676 1.00 0.00 N ATOM 2 CA ALA A 1 23.020 26.008 12.547 1.00 0.00 C ATOM 3 C ALA A 1 22.162 26.867 13.465 1.00 0.00 C ATOM 4 O ALA A 1 22.442 28.067 13.557 1.00 0.00 O ATOM 5 CB ALA A 1 22.795 26.377 11.085 1.00 0.00 C ATOM 0 H3 ALA A 1 23.806 24.159 12.951 1.00 0.00 H new ATOM 0 HA ALA A 1 24.030 26.242 12.884 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.888 27.456 10.964 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.539 25.877 10.465 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.797 26.062 10.780 1.00 0.00 H new ATOM 11 N ALA A 2 21.182 26.297 14.166 1.00 0.00 N ATOM 12 CA ALA A 2 20.439 26.867 15.268 1.00 0.00 C ATOM 13 C ALA A 2 20.637 26.166 16.612 1.00 0.00 C ATOM 14 O ALA A 2 19.808 26.342 17.502 1.00 0.00 O ATOM 15 CB ALA A 2 18.988 27.101 14.871 1.00 0.00 C ATOM 0 H ALA A 2 20.870 25.350 13.954 1.00 0.00 H new ATOM 0 HA ALA A 2 20.873 27.846 15.469 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.445 27.530 15.713 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.948 27.788 14.026 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.530 26.153 14.590 1.00 0.00 H new ATOM 21 N ARG A 3 21.746 25.455 16.812 1.00 0.00 N ATOM 22 CA ARG A 3 22.202 25.021 18.124 1.00 0.00 C ATOM 23 C ARG A 3 23.545 25.674 18.438 1.00 0.00 C ATOM 24 O ARG A 3 23.595 26.259 19.513 1.00 0.00 O ATOM 25 CB ARG A 3 22.275 23.499 18.191 1.00 0.00 C ATOM 26 CG ARG A 3 22.452 23.023 19.633 1.00 0.00 C ATOM 27 CD ARG A 3 22.253 21.527 19.884 1.00 0.00 C ATOM 28 NE ARG A 3 23.213 20.759 19.102 1.00 0.00 N ATOM 29 CZ ARG A 3 23.047 19.490 18.700 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.847 18.951 17.764 1.00 0.00 N ATOM 31 NH2 ARG A 3 22.118 18.633 19.153 1.00 0.00 N ATOM 0 H ARG A 3 22.360 25.162 16.052 1.00 0.00 H new ATOM 0 HA ARG A 3 21.486 25.337 18.883 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.366 23.069 17.771 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.106 23.144 17.582 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.455 23.294 19.962 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.751 23.571 20.262 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.377 21.308 20.945 1.00 0.00 H new ATOM 0 HD3 ARG A 3 21.237 21.237 19.615 1.00 0.00 H new ATOM 0 HE ARG A 3 24.082 21.224 18.839 1.00 0.00 H new ATOM 0 HH11 ARG A 3 24.593 19.508 17.349 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.708 17.985 17.469 1.00 0.00 H new ATOM 0 HH21 ARG A 3 21.456 18.931 19.869 1.00 0.00 H new ATOM 0 HH22 ARG A 3 22.075 17.684 18.781 1.00 0.00 H new ATOM 132 N PRO A 9 25.598 21.771 9.570 1.00 0.00 N ATOM 133 CA PRO A 9 24.146 21.836 9.507 1.00 0.00 C ATOM 134 C PRO A 9 23.576 22.166 10.880 1.00 0.00 C ATOM 135 O PRO A 9 22.367 22.323 10.988 1.00 0.00 O ATOM 136 CB PRO A 9 23.678 20.512 8.909 1.00 0.00 C ATOM 137 CG PRO A 9 24.744 19.582 9.480 1.00 0.00 C ATOM 138 CD PRO A 9 26.037 20.391 9.475 1.00 0.00 C ATOM 0 HA PRO A 9 23.780 22.639 8.868 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.672 20.241 9.229 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.674 20.524 7.819 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.485 19.262 10.489 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.843 18.681 8.875 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.679 20.119 10.313 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.611 20.218 8.565 1.00 0.00 H new ATOM 146 N GLU A 10 24.378 22.328 11.944 1.00 0.00 N ATOM 147 CA GLU A 10 23.904 22.462 13.301 1.00 0.00 C ATOM 148 C GLU A 10 23.457 23.874 13.667 1.00 0.00 C ATOM 149 O GLU A 10 23.429 24.324 14.803 1.00 0.00 O ATOM 150 CB GLU A 10 24.950 21.903 14.251 1.00 0.00 C ATOM 151 CG GLU A 10 24.945 20.381 14.374 1.00 0.00 C ATOM 152 CD GLU A 10 26.066 20.019 15.341 1.00 0.00 C ATOM 153 OE1 GLU A 10 25.916 20.111 16.578 1.00 0.00 O ATOM 154 OE2 GLU A 10 27.132 19.602 14.844 1.00 0.00 O ATOM 0 H GLU A 10 25.394 22.368 11.867 1.00 0.00 H new ATOM 0 HA GLU A 10 22.990 21.875 13.396 1.00 0.00 H new ATOM 0 HB2 GLU A 10 25.936 22.224 13.915 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.793 22.335 15.239 1.00 0.00 H new ATOM 0 HG2 GLU A 10 23.984 20.025 14.745 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.105 19.913 13.403 1.00 0.00 H new