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+ -177:sc= -0.0606 (180deg=-0.0645) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.697 25.407 12.960 1.00 0.00 N ATOM 2 CA ALA A 1 23.573 26.835 13.153 1.00 0.00 C ATOM 3 C ALA A 1 22.397 27.172 14.058 1.00 0.00 C ATOM 4 O ALA A 1 22.377 28.260 14.620 1.00 0.00 O ATOM 5 CB ALA A 1 23.461 27.567 11.811 1.00 0.00 C ATOM 0 H3 ALA A 1 24.537 25.207 12.381 1.00 0.00 H new ATOM 0 HA ALA A 1 24.481 27.179 13.648 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.369 28.639 11.988 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.353 27.373 11.215 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.581 27.211 11.275 1.00 0.00 H new ATOM 11 N ALA A 2 21.399 26.288 14.150 1.00 0.00 N ATOM 12 CA ALA A 2 20.236 26.345 15.005 1.00 0.00 C ATOM 13 C ALA A 2 20.444 26.124 16.495 1.00 0.00 C ATOM 14 O ALA A 2 19.532 26.390 17.267 1.00 0.00 O ATOM 15 CB ALA A 2 19.250 25.314 14.450 1.00 0.00 C ATOM 0 H ALA A 2 21.395 25.446 13.574 1.00 0.00 H new ATOM 0 HA ALA A 2 19.879 27.374 14.974 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.346 25.311 15.059 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.995 25.571 13.422 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.707 24.324 14.474 1.00 0.00 H new ATOM 21 N ARG A 3 21.625 25.614 16.832 1.00 0.00 N ATOM 22 CA ARG A 3 21.914 25.130 18.167 1.00 0.00 C ATOM 23 C ARG A 3 23.360 25.382 18.574 1.00 0.00 C ATOM 24 O ARG A 3 23.572 25.580 19.770 1.00 0.00 O ATOM 25 CB ARG A 3 21.421 23.712 18.443 1.00 0.00 C ATOM 26 CG ARG A 3 22.107 22.606 17.649 1.00 0.00 C ATOM 27 CD ARG A 3 21.502 21.271 18.054 1.00 0.00 C ATOM 28 NE ARG A 3 22.169 20.220 17.293 1.00 0.00 N ATOM 29 CZ ARG A 3 21.799 18.943 17.085 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.488 18.129 16.278 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.664 18.415 17.565 1.00 0.00 N ATOM 0 H ARG A 3 22.406 25.527 16.182 1.00 0.00 H new ATOM 0 HA ARG A 3 21.309 25.739 18.838 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.548 23.503 19.505 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.352 23.672 18.236 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.977 22.771 16.580 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.179 22.610 17.844 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.629 21.105 19.124 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.430 21.263 17.855 1.00 0.00 H new ATOM 0 HE ARG A 3 23.047 20.494 16.853 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.321 18.471 15.799 1.00 0.00 H new ATOM 0 HH12 ARG A 3 22.181 17.166 16.142 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.029 18.989 18.120 1.00 0.00 H new ATOM 0 HH22 ARG A 3 20.435 17.439 17.375 1.00 0.00 H new ATOM 132 N PRO A 9 25.658 21.543 9.865 1.00 0.00 N ATOM 133 CA PRO A 9 24.238 21.729 10.060 1.00 0.00 C ATOM 134 C PRO A 9 23.821 22.253 11.431 1.00 0.00 C ATOM 135 O PRO A 9 22.650 22.413 11.761 1.00 0.00 O ATOM 136 CB PRO A 9 23.663 20.325 9.954 1.00 0.00 C ATOM 137 CG PRO A 9 24.771 19.431 10.505 1.00 0.00 C ATOM 138 CD PRO A 9 26.009 20.138 9.972 1.00 0.00 C ATOM 0 HA PRO A 9 23.893 22.468 9.337 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.744 20.225 10.532 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.420 20.070 8.923 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.760 19.385 11.594 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.693 18.406 10.141 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.856 19.998 10.643 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.301 19.735 9.002 1.00 0.00 H new ATOM 146 N GLU A 10 24.775 22.689 12.261 1.00 0.00 N ATOM 147 CA GLU A 10 24.500 23.111 13.618 1.00 0.00 C ATOM 148 C GLU A 10 24.017 24.527 13.910 1.00 0.00 C ATOM 149 O GLU A 10 23.729 24.784 15.075 1.00 0.00 O ATOM 150 CB GLU A 10 25.594 22.680 14.586 1.00 0.00 C ATOM 151 CG GLU A 10 25.913 21.189 14.487 1.00 0.00 C ATOM 152 CD GLU A 10 24.773 20.471 15.205 1.00 0.00 C ATOM 153 OE1 GLU A 10 23.743 20.089 14.609 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.946 20.168 16.401 1.00 0.00 O ATOM 0 H GLU A 10 25.759 22.755 12.000 1.00 0.00 H new ATOM 0 HA GLU A 10 23.577 22.558 13.790 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.498 23.255 14.386 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.286 22.915 15.605 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.981 20.872 13.446 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.872 20.963 14.952 1.00 0.00 H new