USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, 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 H2 : A 1 DAL N : A 7 DAM C :(H bumps) 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 5 1ZN H23 : 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 -15:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.555 0.730 10.632 1.00 0.00 N HETATM 2 CA DAL A 1 9.676 0.506 9.675 1.00 0.00 C HETATM 3 CB DAL A 1 9.840 1.790 8.837 1.00 0.00 C HETATM 4 C DAL A 1 9.571 -0.748 8.766 1.00 0.00 C HETATM 5 O DAL A 1 10.207 -0.809 7.708 1.00 0.00 O HETATM 0 HB3 DAL A 1 8.915 1.992 8.297 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.066 2.628 9.496 1.00 0.00 H new HETATM 0 HB1 DAL A 1 10.655 1.658 8.125 1.00 0.00 H new HETATM 0 HA DAL A 1 10.558 0.289 10.277 1.00 0.00 H new ATOM 11 N LEU A 2 8.802 -1.757 9.220 1.00 0.00 N ATOM 12 CA LEU A 2 8.625 -3.055 8.510 1.00 0.00 C ATOM 13 C LEU A 2 7.566 -2.849 7.395 1.00 0.00 C ATOM 14 O LEU A 2 7.683 -3.418 6.304 1.00 0.00 O ATOM 15 CB LEU A 2 8.200 -4.171 9.517 1.00 0.00 C ATOM 16 CG LEU A 2 8.868 -4.149 10.923 1.00 0.00 C ATOM 17 CD1 LEU A 2 8.141 -4.973 12.005 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.338 -4.605 10.822 1.00 0.00 C ATOM 0 H LEU A 2 8.280 -1.702 10.094 1.00 0.00 H new ATOM 0 HA LEU A 2 9.562 -3.380 8.059 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.120 -4.109 9.654 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.408 -5.138 9.058 1.00 0.00 H new ATOM 0 HG LEU A 2 8.803 -3.112 11.251 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.683 -4.894 12.947 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.129 -4.590 12.135 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.097 -6.018 11.698 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.794 -4.585 11.812 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.378 -5.619 10.424 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.883 -3.933 10.158 1.00 0.00 H new HETATM 30 C ACB A 3 4.126 -2.657 7.111 1.00 0.00 C HETATM 31 O ACB A 3 4.197 -3.478 8.053 1.00 0.00 O HETATM 32 OXT ACB A 3 3.080 -2.528 6.435 1.00 0.00 O HETATM 33 CA ACB A 3 5.372 -1.783 6.787 1.00 0.00 C HETATM 34 N ACB A 3 6.537 -2.026 7.682 1.00 0.00 N HETATM 35 CB ACB A 3 5.062 -0.289 6.402 1.00 0.00 C HETATM 36 CG ACB A 3 4.147 0.494 7.389 1.00 0.00 C HETATM 37 C4 ACB A 3 6.347 0.519 6.096 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.420 0.553 8.594 1.00 0.00 O HETATM 0 HXT ACB A 3 2.489 -3.292 6.598 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.474 -0.390 5.490 1.00 0.00 H new HETATM 0 HA ACB A 3 5.736 -2.163 5.832 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.991 0.524 6.975 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.876 0.059 5.261 1.00 0.00 H new HETATM 0 H41 ACB A 3 6.080 1.543 5.836 1.00 0.00 H new ATOM 45 N ARG A 4 3.064 1.090 6.853 1.00 0.00 N ATOM 46 CA ARG A 4 2.040 1.826 7.647 1.00 0.00 C ATOM 47 C ARG A 4 0.701 1.044 7.711 1.00 0.00 C ATOM 48 O ARG A 4 -0.366 1.645 7.883 1.00 0.00 O ATOM 49 CB ARG A 4 1.845 3.255 7.057 1.00 0.00 C ATOM 50 CG ARG A 4 2.919 3.777 6.066 1.00 0.00 C ATOM 51 CD ARG A 4 3.212 5.294 6.056 1.00 0.00 C ATOM 52 NE ARG A 4 2.009 6.100 6.396 1.00 0.00 N ATOM 53 CZ ARG A 4 1.079 6.505 5.514 1.00 0.00 C ATOM 54 NH1 ARG A 4 1.120 6.234 4.216 1.00 0.00 N ATOM 55 NH2 ARG A 4 0.067 7.214 5.966 1.00 0.00 N ATOM 0 HA ARG A 4 2.395 1.921 8.673 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.880 3.280 6.550 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.787 3.957 7.889 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.853 3.257 6.279 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.615 3.488 5.060 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.008 5.513 6.768 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.576 5.586 5.071 1.00 0.00 H new ATOM 0 HE ARG A 4 1.880 6.365 7.372 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.891 5.687 3.833 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.380 6.572 3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.006 7.440 6.959 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.656 7.537 5.324 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -7.082 0.370 5.771 1.00 0.00 C HETATM 70 O1 1ZN A 5 -7.511 -0.435 4.651 1.00 0.00 O HETATM 71 C2 1ZN A 5 -6.803 -1.685 4.428 1.00 0.00 C HETATM 72 C3 1ZN A 5 -7.703 -2.677 3.620 1.00 0.00 C HETATM 73 C4 1ZN A 5 -7.441 -2.848 2.108 1.00 0.00 C HETATM 74 C5 1ZN A 5 -8.010 -1.968 1.177 1.00 0.00 C HETATM 75 C6 1ZN A 5 -7.767 -2.128 -0.185 1.00 0.00 C HETATM 76 C7 1ZN A 5 -6.961 -3.171 -0.630 1.00 0.00 C HETATM 77 C8 1ZN A 5 -6.396 -4.056 0.283 1.00 0.00 C HETATM 78 C9 1ZN A 5 -6.635 -3.897 1.646 1.00 0.00 C HETATM 79 C10 1ZN A 5 -5.365 -1.365 3.892 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.346 -0.158 2.928 1.00 0.00 C HETATM 81 C12 1ZN A 5 -4.312 -1.172 4.989 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.967 -1.036 4.896 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.280 -1.056 3.525 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.276 -0.877 6.052 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.118 -1.444 6.452 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.384 -1.216 7.781 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.783 -0.299 7.644 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.035 -2.535 8.573 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.125 -3.635 8.531 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.437 -2.245 10.032 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.363 -1.893 10.906 1.00 0.00 O HETATM 0 H9 1ZN A 5 -6.772 -3.295 -1.696 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -8.208 -1.436 -0.902 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -8.647 -1.153 1.521 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -7.613 -3.659 4.085 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -8.739 -2.360 3.743 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -6.614 -2.244 5.345 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -7.196 -0.200 6.693 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.049 -3.249 8.962 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.303 -3.931 7.497 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.791 -4.500 9.104 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.807 -2.957 8.024 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.112 -0.705 8.411 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.653 -2.141 5.754 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.724 -0.186 6.767 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -6.035 0.645 5.641 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -2.480 -2.007 3.032 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.667 -0.241 2.912 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.205 -0.933 3.655 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.708 -1.139 6.004 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -5.984 -0.368 2.070 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -5.715 0.727 3.446 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -4.326 0.019 2.587 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -5.087 -2.262 3.339 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -6.192 -4.593 2.358 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -5.766 -4.874 -0.068 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -7.691 1.273 5.825 1.00 0.00 H new HETATM 119 N FGA A 6 1.755 -2.404 10.265 1.00 0.00 N HETATM 120 CA FGA A 6 2.407 -2.148 11.579 1.00 0.00 C HETATM 121 C FGA A 6 1.855 -3.177 12.589 1.00 0.00 C HETATM 122 O FGA A 6 0.865 -2.886 13.301 1.00 0.00 O HETATM 123 CB FGA A 6 3.970 -2.105 11.571 1.00 0.00 C HETATM 124 CG FGA A 6 4.656 -1.385 12.760 1.00 0.00 C HETATM 125 CD FGA A 6 5.480 -0.110 12.448 1.00 0.00 C HETATM 126 OE1 FGA A 6 4.941 0.707 11.695 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.884 -1.118 13.482 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.317 -2.100 13.250 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.338 -3.131 11.537 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.292 -1.620 10.649 1.00 0.00 H new HETATM 0 HA FGA A 6 2.151 -1.130 11.872 1.00 0.00 H new HETATM 133 N DAM A 7 6.704 0.158 13.007 1.00 0.00 N HETATM 134 CM DAM A 7 7.370 -0.828 13.904 1.00 0.00 C HETATM 135 CA DAM A 7 7.429 1.404 12.722 1.00 0.00 C HETATM 136 CB DAM A 7 7.225 2.491 13.483 1.00 0.00 C HETATM 137 C DAM A 7 8.692 1.349 11.821 1.00 0.00 C HETATM 138 O DAM A 7 9.748 1.871 12.191 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.318 -1.138 13.464 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.553 -0.370 14.876 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.726 -1.699 14.029 1.00 0.00 H new HETATM 0 HB2 DAM A 7 7.764 3.414 13.270 1.00 0.00 H new HETATM 0 HB1 DAM A 7 6.521 2.450 14.314 1.00 0.00 H new TER 144 DAM A 7