USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 hydrogens (49 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 DAL H : A 1 DAL N : A 7 DAM C :(H bumps) USER MOD NoAdj-H: A 3 ACB HD2 : A 3 ACB OD2 : A 3 ACB CG :(short bond) USER MOD NoAdj-H: A 3 ACB H2 : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 3 ACB H : A 3 ACB N : A 2 LEU C :(H bumps) USER MOD NoAdj-H: A 5 1ZN H24 : A 5 1ZN N1 : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 6 FGA H2 : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 6 FGA H : A 6 FGA N : A 5 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 7 DAM H : A 7 DAM N : A 6 FGA CD :(H bumps) USER MOD Single : A 3 ACB OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 9.319 0.673 10.799 1.00 0.00 N HETATM 2 CA DAL A 1 10.219 0.474 9.627 1.00 0.00 C HETATM 3 CB DAL A 1 9.979 1.646 8.652 1.00 0.00 C HETATM 4 C DAL A 1 10.125 -0.891 8.893 1.00 0.00 C HETATM 5 O DAL A 1 10.992 -1.214 8.071 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.936 1.648 8.335 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.208 2.587 9.151 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.623 1.532 7.780 1.00 0.00 H new HETATM 0 HA DAL A 1 11.235 0.457 10.022 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.324 0.000 11.566 1.00 0.00 H new ATOM 11 N LEU A 2 9.035 -1.644 9.137 1.00 0.00 N ATOM 12 CA LEU A 2 8.748 -2.943 8.469 1.00 0.00 C ATOM 13 C LEU A 2 7.635 -2.703 7.415 1.00 0.00 C ATOM 14 O LEU A 2 7.770 -3.108 6.254 1.00 0.00 O ATOM 15 CB LEU A 2 8.328 -4.015 9.524 1.00 0.00 C ATOM 16 CG LEU A 2 9.323 -4.291 10.689 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.711 -4.991 11.920 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.530 -5.104 10.179 1.00 0.00 C ATOM 0 H LEU A 2 8.318 -1.371 9.809 1.00 0.00 H new ATOM 0 HA LEU A 2 9.638 -3.325 7.970 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.376 -3.708 9.958 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.152 -4.954 9.000 1.00 0.00 H new ATOM 0 HG LEU A 2 9.634 -3.305 11.034 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.483 -5.139 12.675 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.914 -4.372 12.332 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.303 -5.957 11.624 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.218 -5.290 11.004 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.183 -6.055 9.774 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.043 -4.543 9.398 1.00 0.00 H new HETATM 30 C ACB A 3 4.138 -2.531 7.259 1.00 0.00 C HETATM 31 O ACB A 3 3.143 -2.430 6.507 1.00 0.00 O HETATM 32 OXT ACB A 3 4.142 -3.316 8.234 1.00 0.00 O HETATM 33 CA ACB A 3 5.391 -1.657 6.962 1.00 0.00 C HETATM 34 N ACB A 3 6.572 -1.975 7.813 1.00 0.00 N HETATM 35 CB ACB A 3 5.097 -0.137 6.682 1.00 0.00 C HETATM 36 CG ACB A 3 4.096 0.556 7.652 1.00 0.00 C HETATM 37 C4 ACB A 3 6.394 0.700 6.554 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.279 0.532 8.875 1.00 0.00 O HETATM 0 HXT ACB A 3 3.568 -4.085 8.037 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.586 -0.163 5.719 1.00 0.00 H new HETATM 0 HA ACB A 3 5.727 -1.979 5.977 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.964 0.632 7.481 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.995 0.316 5.730 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.137 1.742 6.361 1.00 0.00 H new ATOM 45 N ARG A 4 3.040 1.169 7.082 1.00 0.00 N ATOM 46 CA ARG A 4 1.944 1.830 7.847 1.00 0.00 C ATOM 47 C ARG A 4 0.774 0.855 8.147 1.00 0.00 C ATOM 48 O ARG A 4 0.018 1.072 9.104 1.00 0.00 O ATOM 49 CB ARG A 4 1.455 3.091 7.074 1.00 0.00 C ATOM 50 CG ARG A 4 1.814 3.201 5.568 1.00 0.00 C ATOM 51 CD ARG A 4 1.251 4.407 4.782 1.00 0.00 C ATOM 52 NE ARG A 4 2.292 5.436 4.520 1.00 0.00 N ATOM 53 CZ ARG A 4 2.694 5.832 3.301 1.00 0.00 C ATOM 54 NH1 ARG A 4 2.210 5.344 2.166 1.00 0.00 N ATOM 55 NH2 ARG A 4 3.625 6.758 3.227 1.00 0.00 N ATOM 0 HA ARG A 4 2.338 2.141 8.815 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.370 3.139 7.164 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.856 3.970 7.579 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.900 3.223 5.483 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.474 2.291 5.075 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.837 4.061 3.835 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.431 4.855 5.344 1.00 0.00 H new ATOM 0 HE ARG A 4 2.735 5.875 5.328 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.488 4.624 2.187 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.560 5.689 1.272 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.020 7.154 4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.952 7.081 2.316 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -6.764 1.750 3.812 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.459 0.553 4.560 1.00 0.00 O HETATM 71 C2 1ZN A 5 -6.591 -0.717 3.860 1.00 0.00 C HETATM 72 C3 1ZN A 5 -7.629 -0.586 2.699 1.00 0.00 C HETATM 73 C4 1ZN A 5 -9.133 -0.541 3.048 1.00 0.00 C HETATM 74 C5 1ZN A 5 -9.968 0.422 2.468 1.00 0.00 C HETATM 75 C6 1ZN A 5 -11.325 0.458 2.782 1.00 0.00 C HETATM 76 C7 1ZN A 5 -11.857 -0.473 3.668 1.00 0.00 C HETATM 77 C8 1ZN A 5 -11.038 -1.437 4.247 1.00 0.00 C HETATM 78 C9 1ZN A 5 -9.682 -1.477 3.933 1.00 0.00 C HETATM 79 C10 1ZN A 5 -5.161 -1.267 3.532 1.00 0.00 C HETATM 80 C11 1ZN A 5 -4.549 -0.616 2.270 1.00 0.00 C HETATM 81 C12 1ZN A 5 -4.166 -1.181 4.695 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.154 -2.013 5.041 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.887 -3.287 4.231 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.423 -1.684 6.135 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.087 -1.708 6.321 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.318 -1.335 7.596 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.675 -0.244 7.376 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.300 -2.560 8.376 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.399 -3.920 8.127 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.474 -2.269 9.898 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.492 -1.963 10.607 1.00 0.00 O HETATM 0 H9 1ZN A 5 -12.920 -0.447 3.910 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -11.969 1.215 2.334 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -9.554 1.147 1.767 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -7.391 0.322 2.145 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -7.473 -1.424 2.020 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -7.032 -1.503 4.473 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -6.099 1.820 2.951 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.444 -3.853 8.431 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -0.345 -4.168 7.067 1.00 0.00 H new HETATM 0 H26 1ZN A 5 0.099 -4.697 8.707 1.00 0.00 H new HETATM 0 H25 1ZN A 5 1.292 -2.675 7.940 1.00 0.00 H new HETATM 0 H23 1ZN A 5 0.782 0.169 6.449 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.084 -0.939 8.262 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.486 -2.028 5.470 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -3.003 -1.349 6.995 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -7.798 1.711 3.469 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -3.769 -3.927 4.257 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.663 -3.021 3.198 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -2.039 -3.820 4.661 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.292 -0.315 5.345 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -5.189 -0.815 1.411 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -4.467 0.461 2.419 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -3.559 -1.034 2.089 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -5.330 -2.326 3.338 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -9.045 -2.241 4.378 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -11.457 -2.161 4.946 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -6.625 2.623 4.450 1.00 0.00 H new HETATM 119 N FGA A 6 1.730 -2.374 10.375 1.00 0.00 N HETATM 120 CA FGA A 6 2.110 -2.109 11.791 1.00 0.00 C HETATM 121 C FGA A 6 1.269 -3.042 12.688 1.00 0.00 C HETATM 122 O FGA A 6 0.986 -2.697 13.860 1.00 0.00 O HETATM 123 CB FGA A 6 3.637 -2.192 12.116 1.00 0.00 C HETATM 124 CG FGA A 6 4.214 -1.103 13.056 1.00 0.00 C HETATM 125 CD FGA A 6 5.096 0.000 12.421 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.502 0.828 11.723 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.378 -0.616 13.559 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.803 -1.602 13.826 1.00 0.00 H new HETATM 0 HB3 FGA A 6 3.836 -3.166 12.563 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.187 -2.154 11.175 1.00 0.00 H new HETATM 0 HA FGA A 6 1.888 -1.061 11.993 1.00 0.00 H new HETATM 133 N DAM A 7 6.453 0.092 12.610 1.00 0.00 N HETATM 134 CM DAM A 7 7.192 -0.954 13.370 1.00 0.00 C HETATM 135 CA DAM A 7 7.242 1.187 12.030 1.00 0.00 C HETATM 136 CB DAM A 7 7.552 2.262 12.772 1.00 0.00 C HETATM 137 C DAM A 7 8.004 0.947 10.700 1.00 0.00 C HETATM 138 O DAM A 7 7.401 0.971 9.621 1.00 0.00 O HETATM 0 HM3 DAM A 7 7.918 -1.435 12.715 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.711 -0.494 14.211 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.488 -1.699 13.742 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.138 3.073 12.339 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.218 2.324 13.808 1.00 0.00 H new TER 144 DAM A 7