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+ -121:sc= -0.144 (180deg=-0.887) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.281 25.016 12.722 1.00 0.00 N ATOM 2 CA ALA A 1 23.351 26.456 12.786 1.00 0.00 C ATOM 3 C ALA A 1 22.349 27.006 13.788 1.00 0.00 C ATOM 4 O ALA A 1 22.474 28.180 14.129 1.00 0.00 O ATOM 5 CB ALA A 1 23.159 27.053 11.389 1.00 0.00 C ATOM 0 H3 ALA A 1 24.208 24.612 12.967 1.00 0.00 H new ATOM 0 HA ALA A 1 24.340 26.748 13.139 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.213 28.140 11.447 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.942 26.686 10.726 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.185 26.759 10.998 1.00 0.00 H new ATOM 11 N ALA A 2 21.323 26.267 14.240 1.00 0.00 N ATOM 12 CA ALA A 2 20.520 26.693 15.365 1.00 0.00 C ATOM 13 C ALA A 2 20.666 25.821 16.593 1.00 0.00 C ATOM 14 O ALA A 2 20.048 26.056 17.639 1.00 0.00 O ATOM 15 CB ALA A 2 19.051 26.819 14.984 1.00 0.00 C ATOM 0 H ALA A 2 21.041 25.374 13.835 1.00 0.00 H new ATOM 0 HA ALA A 2 20.910 27.675 15.635 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.476 27.141 15.852 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.944 27.553 14.186 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.680 25.853 14.641 1.00 0.00 H new ATOM 21 N ARG A 3 21.660 24.933 16.589 1.00 0.00 N ATOM 22 CA ARG A 3 22.190 24.445 17.845 1.00 0.00 C ATOM 23 C ARG A 3 23.386 25.258 18.342 1.00 0.00 C ATOM 24 O ARG A 3 23.320 25.827 19.421 1.00 0.00 O ATOM 25 CB ARG A 3 22.617 22.986 17.724 1.00 0.00 C ATOM 26 CG ARG A 3 21.538 21.967 17.365 1.00 0.00 C ATOM 27 CD ARG A 3 22.155 20.671 16.870 1.00 0.00 C ATOM 28 NE ARG A 3 23.023 20.044 17.867 1.00 0.00 N ATOM 29 CZ ARG A 3 22.742 19.523 19.076 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.645 18.899 19.848 1.00 0.00 N ATOM 31 NH2 ARG A 3 21.511 19.562 19.594 1.00 0.00 N ATOM 0 H ARG A 3 22.099 24.550 15.752 1.00 0.00 H new ATOM 0 HA ARG A 3 21.381 24.547 18.568 1.00 0.00 H new ATOM 0 HB2 ARG A 3 23.402 22.926 16.970 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.062 22.685 18.672 1.00 0.00 H new ATOM 0 HG2 ARG A 3 20.917 21.768 18.238 1.00 0.00 H new ATOM 0 HG3 ARG A 3 20.885 22.380 16.596 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.361 19.976 16.597 1.00 0.00 H new ATOM 0 HD3 ARG A 3 22.731 20.869 15.966 1.00 0.00 H new ATOM 0 HE ARG A 3 24.006 19.993 17.601 1.00 0.00 H new ATOM 0 HH11 ARG A 3 24.608 18.798 19.527 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.368 18.525 20.756 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.751 19.996 19.070 1.00 0.00 H new ATOM 0 HH22 ARG A 3 21.331 19.158 20.513 1.00 0.00 H new ATOM 132 N PRO A 9 25.389 21.800 9.473 1.00 0.00 N ATOM 133 CA PRO A 9 23.968 22.111 9.496 1.00 0.00 C ATOM 134 C PRO A 9 23.486 22.531 10.881 1.00 0.00 C ATOM 135 O PRO A 9 22.280 22.694 11.078 1.00 0.00 O ATOM 136 CB PRO A 9 23.288 20.829 9.025 1.00 0.00 C ATOM 137 CG PRO A 9 24.206 19.744 9.609 1.00 0.00 C ATOM 138 CD PRO A 9 25.576 20.364 9.401 1.00 0.00 C ATOM 0 HA PRO A 9 23.733 22.963 8.858 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.269 20.746 9.402 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.232 20.773 7.938 1.00 0.00 H new ATOM 0 HG2 PRO A 9 23.998 19.553 10.662 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.102 18.793 9.086 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.276 20.025 10.164 1.00 0.00 H new ATOM 0 HD3 PRO A 9 25.991 20.074 8.436 1.00 0.00 H new ATOM 146 N GLU A 10 24.300 22.552 11.940 1.00 0.00 N ATOM 147 CA GLU A 10 23.934 22.763 13.324 1.00 0.00 C ATOM 148 C GLU A 10 23.713 24.210 13.703 1.00 0.00 C ATOM 149 O GLU A 10 24.066 24.663 14.782 1.00 0.00 O ATOM 150 CB GLU A 10 24.930 22.037 14.230 1.00 0.00 C ATOM 151 CG GLU A 10 25.297 20.595 13.875 1.00 0.00 C ATOM 152 CD GLU A 10 26.077 19.931 14.998 1.00 0.00 C ATOM 153 OE1 GLU A 10 25.476 19.587 16.036 1.00 0.00 O ATOM 154 OE2 GLU A 10 27.298 19.696 14.834 1.00 0.00 O ATOM 0 H GLU A 10 25.304 22.410 11.833 1.00 0.00 H new ATOM 0 HA GLU A 10 22.947 22.325 13.472 1.00 0.00 H new ATOM 0 HB2 GLU A 10 25.850 22.621 14.252 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.526 22.040 15.242 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.390 20.026 13.674 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.890 20.583 12.961 1.00 0.00 H new