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 120:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.570 0.510 11.006 1.00 0.00 N HETATM 2 CA DAL A 1 9.298 0.794 9.737 1.00 0.00 C HETATM 3 CB DAL A 1 8.485 1.848 8.957 1.00 0.00 C HETATM 4 C DAL A 1 9.635 -0.429 8.843 1.00 0.00 C HETATM 5 O DAL A 1 10.634 -0.416 8.116 1.00 0.00 O HETATM 0 HB3 DAL A 1 7.490 1.456 8.744 1.00 0.00 H new HETATM 0 HB2 DAL A 1 8.397 2.755 9.555 1.00 0.00 H new HETATM 0 HB1 DAL A 1 8.992 2.079 8.020 1.00 0.00 H new HETATM 0 HA DAL A 1 10.285 1.159 10.021 1.00 0.00 H new ATOM 11 N LEU A 2 8.766 -1.458 8.880 1.00 0.00 N ATOM 12 CA LEU A 2 8.870 -2.670 8.019 1.00 0.00 C ATOM 13 C LEU A 2 7.691 -2.641 7.011 1.00 0.00 C ATOM 14 O LEU A 2 7.893 -2.829 5.806 1.00 0.00 O ATOM 15 CB LEU A 2 8.855 -3.961 8.896 1.00 0.00 C ATOM 16 CG LEU A 2 9.749 -3.963 10.171 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.165 -4.724 11.379 1.00 0.00 C ATOM 18 CD2 LEU A 2 11.150 -4.516 9.839 1.00 0.00 C ATOM 0 H LEU A 2 7.964 -1.479 9.510 1.00 0.00 H new ATOM 0 HA LEU A 2 9.811 -2.675 7.470 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.826 -4.149 9.204 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.158 -4.799 8.269 1.00 0.00 H new ATOM 0 HG LEU A 2 9.803 -2.919 10.479 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.861 -4.667 12.216 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.214 -4.275 11.667 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.006 -5.768 11.109 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.765 -4.512 10.739 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.059 -5.536 9.466 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.617 -3.891 9.078 1.00 0.00 H new HETATM 30 C ACB A 3 4.033 -3.022 7.166 1.00 0.00 C HETATM 31 O ACB A 3 3.078 -3.198 6.376 1.00 0.00 O HETATM 32 OXT ACB A 3 4.027 -3.514 8.317 1.00 0.00 O HETATM 33 CA ACB A 3 5.246 -2.171 6.692 1.00 0.00 C HETATM 34 N ACB A 3 6.475 -2.350 7.515 1.00 0.00 N HETATM 35 CB ACB A 3 4.900 -0.709 6.226 1.00 0.00 C HETATM 36 CG ACB A 3 4.009 0.122 7.196 1.00 0.00 C HETATM 37 C4 ACB A 3 6.160 0.096 5.823 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.168 0.050 8.420 1.00 0.00 O HETATM 0 HXT ACB A 3 4.793 -4.117 8.419 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.282 -0.875 5.344 1.00 0.00 H new HETATM 0 HA ACB A 3 5.542 -2.615 5.742 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.835 0.166 6.676 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.666 -0.408 5.000 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.867 1.098 5.509 1.00 0.00 H new ATOM 45 N ARG A 4 3.076 0.908 6.624 1.00 0.00 N ATOM 46 CA ARG A 4 2.066 1.694 7.388 1.00 0.00 C ATOM 47 C ARG A 4 0.728 0.919 7.523 1.00 0.00 C ATOM 48 O ARG A 4 -0.339 1.531 7.645 1.00 0.00 O ATOM 49 CB ARG A 4 1.863 3.084 6.715 1.00 0.00 C ATOM 50 CG ARG A 4 1.829 4.332 7.636 1.00 0.00 C ATOM 51 CD ARG A 4 0.979 5.538 7.180 1.00 0.00 C ATOM 52 NE ARG A 4 0.531 6.372 8.327 1.00 0.00 N ATOM 53 CZ ARG A 4 1.033 7.577 8.646 1.00 0.00 C ATOM 54 NH1 ARG A 4 2.005 8.178 7.971 1.00 0.00 N ATOM 55 NH2 ARG A 4 0.532 8.199 9.691 1.00 0.00 N ATOM 0 HA ARG A 4 2.438 1.853 8.400 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.663 3.225 5.988 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.927 3.053 6.157 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.466 4.017 8.614 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.854 4.677 7.772 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.561 6.151 6.492 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.108 5.180 6.630 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.214 6.001 8.917 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.417 7.723 7.156 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.340 9.095 8.267 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.216 7.765 10.233 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.891 9.115 9.960 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -5.488 -4.467 1.320 1.00 0.00 C HETATM 70 O1 1ZN A 5 -5.799 -5.007 2.625 1.00 0.00 O HETATM 71 C2 1ZN A 5 -4.957 -4.579 3.731 1.00 0.00 C HETATM 72 C3 1ZN A 5 -3.836 -5.636 4.000 1.00 0.00 C HETATM 73 C4 1ZN A 5 -3.408 -6.577 2.854 1.00 0.00 C HETATM 74 C5 1ZN A 5 -3.831 -7.912 2.829 1.00 0.00 C HETATM 75 C6 1ZN A 5 -3.444 -8.757 1.790 1.00 0.00 C HETATM 76 C7 1ZN A 5 -2.632 -8.273 0.770 1.00 0.00 C HETATM 77 C8 1ZN A 5 -2.207 -6.949 0.779 1.00 0.00 C HETATM 78 C9 1ZN A 5 -2.593 -6.103 1.817 1.00 0.00 C HETATM 79 C10 1ZN A 5 -4.545 -3.084 3.503 1.00 0.00 C HETATM 80 C11 1ZN A 5 -5.759 -2.170 3.220 1.00 0.00 C HETATM 81 C12 1ZN A 5 -3.693 -2.485 4.627 1.00 0.00 C HETATM 82 C13 1ZN A 5 -2.598 -1.690 4.564 1.00 0.00 C HETATM 83 C14 1ZN A 5 -2.045 -1.236 3.209 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.034 -1.317 5.741 1.00 0.00 C HETATM 85 C16 1ZN A 5 -0.949 -1.809 6.374 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.360 -1.332 7.709 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.809 -0.425 7.529 1.00 0.00 N HETATM 88 C18 1ZN A 5 -0.089 -2.480 8.755 1.00 0.00 C HETATM 89 C19 1ZN A 5 -1.237 -3.508 8.918 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.391 -1.927 10.133 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.416 -1.539 10.984 1.00 0.00 O HETATM 0 H9 1ZN A 5 -2.327 -8.935 -0.041 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -3.777 -9.795 1.777 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -4.467 -8.293 3.628 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -2.949 -5.098 4.333 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -4.163 -6.258 4.833 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -5.479 -4.558 4.688 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -5.568 -3.380 1.347 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -2.141 -2.995 9.248 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.426 -3.997 7.962 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.953 -4.256 9.659 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.731 -3.048 8.315 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.153 -0.736 8.162 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -0.434 -2.636 5.884 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.534 -0.495 6.253 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -4.472 -4.749 1.042 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -1.765 -2.109 2.619 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -2.808 -0.668 2.677 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -1.168 -0.608 3.366 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.019 -2.738 5.636 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -6.274 -2.516 2.323 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -6.444 -2.203 4.067 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -5.416 -1.146 3.070 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -3.916 -3.120 2.614 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -2.259 -5.066 1.822 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -1.573 -6.574 -0.024 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -6.188 -4.864 0.585 1.00 0.00 H new HETATM 119 N FGA A 6 1.725 -1.906 10.323 1.00 0.00 N HETATM 120 CA FGA A 6 2.381 -1.449 11.580 1.00 0.00 C HETATM 121 C FGA A 6 1.779 -2.261 12.748 1.00 0.00 C HETATM 122 O FGA A 6 2.240 -3.392 13.027 1.00 0.00 O HETATM 123 CB FGA A 6 3.943 -1.472 11.585 1.00 0.00 C HETATM 124 CG FGA A 6 4.638 -1.485 12.971 1.00 0.00 C HETATM 125 CD FGA A 6 6.090 -0.951 13.052 1.00 0.00 C HETATM 126 OE1 FGA A 6 6.977 -1.809 13.076 1.00 0.00 O HETATM 0 HG3 FGA A 6 4.027 -0.901 13.659 1.00 0.00 H new HETATM 0 HG2 FGA A 6 4.637 -2.512 13.337 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.271 -2.352 11.032 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.297 -0.600 11.036 1.00 0.00 H new HETATM 0 HA FGA A 6 2.168 -0.385 11.686 1.00 0.00 H new HETATM 133 N DAM A 7 6.402 0.380 13.178 1.00 0.00 N HETATM 134 CM DAM A 7 5.340 1.423 13.135 1.00 0.00 C HETATM 135 CA DAM A 7 7.790 0.838 13.324 1.00 0.00 C HETATM 136 CB DAM A 7 8.298 1.085 14.541 1.00 0.00 C HETATM 137 C DAM A 7 8.560 1.335 12.072 1.00 0.00 C HETATM 138 O DAM A 7 9.164 2.412 12.095 1.00 0.00 O HETATM 0 HM3 DAM A 7 5.359 2.000 14.060 1.00 0.00 H new HETATM 0 HM2 DAM A 7 5.516 2.087 12.289 1.00 0.00 H new HETATM 0 HM1 DAM A 7 4.366 0.946 13.025 1.00 0.00 H new HETATM 0 HB2 DAM A 7 9.329 1.425 14.643 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.680 0.946 15.428 1.00 0.00 H new TER 144 DAM A 7