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 0:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 8.395 0.783 10.776 1.00 0.00 N HETATM 2 CA DAL A 1 9.233 0.888 9.547 1.00 0.00 C HETATM 3 CB DAL A 1 8.632 2.008 8.670 1.00 0.00 C HETATM 4 C DAL A 1 9.447 -0.410 8.721 1.00 0.00 C HETATM 5 O DAL A 1 10.180 -0.391 7.722 1.00 0.00 O HETATM 0 HB3 DAL A 1 7.604 1.754 8.410 1.00 0.00 H new HETATM 0 HB2 DAL A 1 8.645 2.948 9.221 1.00 0.00 H new HETATM 0 HB1 DAL A 1 9.222 2.113 7.759 1.00 0.00 H new HETATM 0 HA DAL A 1 10.243 1.113 9.889 1.00 0.00 H new ATOM 11 N LEU A 2 8.751 -1.502 9.091 1.00 0.00 N ATOM 12 CA LEU A 2 8.784 -2.803 8.367 1.00 0.00 C ATOM 13 C LEU A 2 7.684 -2.769 7.273 1.00 0.00 C ATOM 14 O LEU A 2 7.918 -3.186 6.133 1.00 0.00 O ATOM 15 CB LEU A 2 8.575 -3.986 9.365 1.00 0.00 C ATOM 16 CG LEU A 2 9.307 -3.894 10.736 1.00 0.00 C ATOM 17 CD1 LEU A 2 9.060 -5.081 11.690 1.00 0.00 C ATOM 18 CD2 LEU A 2 10.824 -3.711 10.520 1.00 0.00 C ATOM 0 H LEU A 2 8.141 -1.514 9.909 1.00 0.00 H new ATOM 0 HA LEU A 2 9.754 -2.958 7.896 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.506 -4.081 9.558 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.893 -4.905 8.872 1.00 0.00 H new ATOM 0 HG LEU A 2 8.874 -3.023 11.229 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.612 -4.924 12.617 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.995 -5.155 11.910 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.398 -6.004 11.218 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.324 -3.648 11.486 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.217 -4.561 9.963 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.004 -2.794 9.958 1.00 0.00 H new HETATM 30 C ACB A 3 4.086 -3.038 7.137 1.00 0.00 C HETATM 31 O ACB A 3 4.037 -3.499 8.299 1.00 0.00 O HETATM 32 OXT ACB A 3 3.184 -3.276 6.302 1.00 0.00 O HETATM 33 CA ACB A 3 5.303 -2.155 6.736 1.00 0.00 C HETATM 34 N ACB A 3 6.478 -2.292 7.641 1.00 0.00 N HETATM 35 CB ACB A 3 4.947 -0.705 6.236 1.00 0.00 C HETATM 36 CG ACB A 3 4.134 0.178 7.227 1.00 0.00 C HETATM 37 C4 ACB A 3 6.190 0.062 5.721 1.00 0.00 C HETATM 38 OD2 ACB A 3 4.460 0.260 8.417 1.00 0.00 O HETATM 0 HXT ACB A 3 2.500 -3.845 6.713 1.00 0.00 H new HETATM 0 HB3 ACB A 3 4.269 -0.895 5.404 1.00 0.00 H new HETATM 0 HA ACB A 3 5.673 -2.597 5.811 1.00 0.00 H new HETATM 0 H43 ACB A 3 6.920 0.153 6.525 1.00 0.00 H new HETATM 0 H42 ACB A 3 6.634 -0.482 4.887 1.00 0.00 H new HETATM 0 H41 ACB A 3 5.892 1.056 5.388 1.00 0.00 H new ATOM 45 N ARG A 4 3.074 0.832 6.712 1.00 0.00 N ATOM 46 CA ARG A 4 2.159 1.698 7.509 1.00 0.00 C ATOM 47 C ARG A 4 0.918 0.916 8.016 1.00 0.00 C ATOM 48 O ARG A 4 0.283 1.329 8.995 1.00 0.00 O ATOM 49 CB ARG A 4 1.750 2.942 6.664 1.00 0.00 C ATOM 50 CG ARG A 4 2.804 3.527 5.687 1.00 0.00 C ATOM 51 CD ARG A 4 3.906 4.435 6.276 1.00 0.00 C ATOM 52 NE ARG A 4 4.283 5.533 5.347 1.00 0.00 N ATOM 53 CZ ARG A 4 5.434 5.597 4.657 1.00 0.00 C ATOM 54 NH1 ARG A 4 6.388 4.678 4.719 1.00 0.00 N ATOM 55 NH2 ARG A 4 5.627 6.635 3.872 1.00 0.00 N ATOM 0 HA ARG A 4 2.690 2.038 8.398 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.865 2.678 6.085 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.455 3.734 7.353 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.292 2.693 5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.274 4.096 4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.559 4.861 7.218 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.787 3.834 6.503 1.00 0.00 H new ATOM 0 HE ARG A 4 3.617 6.296 5.224 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.271 3.861 5.318 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.239 4.788 4.168 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.914 7.361 3.801 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.490 6.714 3.334 1.00 0.00 H new HETATM 69 C1 1ZN A 5 -8.093 -4.037 3.398 1.00 0.00 C HETATM 70 O1 1ZN A 5 -6.689 -3.798 3.159 1.00 0.00 O HETATM 71 C2 1ZN A 5 -5.831 -3.656 4.324 1.00 0.00 C HETATM 72 C3 1ZN A 5 -4.439 -4.318 4.052 1.00 0.00 C HETATM 73 C4 1ZN A 5 -4.277 -5.834 4.291 1.00 0.00 C HETATM 74 C5 1ZN A 5 -3.397 -6.313 5.270 1.00 0.00 C HETATM 75 C6 1ZN A 5 -3.254 -7.681 5.484 1.00 0.00 C HETATM 76 C7 1ZN A 5 -3.998 -8.585 4.731 1.00 0.00 C HETATM 77 C8 1ZN A 5 -4.881 -8.123 3.759 1.00 0.00 C HETATM 78 C9 1ZN A 5 -5.026 -6.754 3.545 1.00 0.00 C HETATM 79 C10 1ZN A 5 -5.873 -2.166 4.806 1.00 0.00 C HETATM 80 C11 1ZN A 5 -7.199 -1.806 5.513 1.00 0.00 C HETATM 81 C12 1ZN A 5 -4.687 -1.752 5.684 1.00 0.00 C HETATM 82 C13 1ZN A 5 -3.581 -1.032 5.380 1.00 0.00 C HETATM 83 C14 1ZN A 5 -3.359 -0.519 3.953 1.00 0.00 C HETATM 84 C15 1ZN A 5 -2.685 -0.821 6.376 1.00 0.00 C HETATM 85 C16 1ZN A 5 -1.498 -1.417 6.610 1.00 0.00 C HETATM 86 C17 1ZN A 5 -0.520 -1.122 7.757 1.00 0.00 C HETATM 87 N1 1ZN A 5 0.584 -0.206 7.351 1.00 0.00 N HETATM 88 C18 1ZN A 5 0.001 -2.399 8.521 1.00 0.00 C HETATM 89 C19 1ZN A 5 -0.941 -3.629 8.468 1.00 0.00 C HETATM 90 C20 1ZN A 5 0.450 -2.077 9.980 1.00 0.00 C HETATM 91 O3 1ZN A 5 -0.375 -1.801 10.858 1.00 0.00 O HETATM 0 H9 1ZN A 5 -3.889 -9.656 4.903 1.00 0.00 H new HETATM 0 H8 1ZN A 5 -2.559 -8.044 6.241 1.00 0.00 H new HETATM 0 H7 1ZN A 5 -2.820 -5.609 5.869 1.00 0.00 H new HETATM 0 H6 1ZN A 5 -4.176 -4.118 3.013 1.00 0.00 H new HETATM 0 H5 1ZN A 5 -3.703 -3.806 4.672 1.00 0.00 H new HETATM 0 H4 1ZN A 5 -6.185 -4.215 5.190 1.00 0.00 H new HETATM 0 H3 1ZN A 5 -8.214 -4.962 3.962 1.00 0.00 H new HETATM 0 H28 1ZN A 5 -1.902 -3.371 8.914 1.00 0.00 H new HETATM 0 H27 1ZN A 5 -1.091 -3.928 7.431 1.00 0.00 H new HETATM 0 H26 1ZN A 5 -0.494 -4.454 9.022 1.00 0.00 H new HETATM 0 H25 1ZN A 5 0.883 -2.701 7.956 1.00 0.00 H new HETATM 0 H22 1ZN A 5 -1.119 -0.587 8.494 1.00 0.00 H new HETATM 0 H21 1ZN A 5 -1.199 -2.195 5.907 1.00 0.00 H new HETATM 0 H20 1ZN A 5 -2.967 -0.053 7.097 1.00 0.00 H new HETATM 0 H2 1ZN A 5 -8.512 -3.207 3.968 1.00 0.00 H new HETATM 0 H19 1ZN A 5 -3.316 -1.364 3.265 1.00 0.00 H new HETATM 0 H18 1ZN A 5 -4.182 0.138 3.670 1.00 0.00 H new HETATM 0 H17 1ZN A 5 -2.421 0.034 3.907 1.00 0.00 H new HETATM 0 H16 1ZN A 5 -4.743 -2.091 6.718 1.00 0.00 H new HETATM 0 H15 1ZN A 5 -8.031 -1.958 4.825 1.00 0.00 H new HETATM 0 H14 1ZN A 5 -7.330 -2.444 6.387 1.00 0.00 H new HETATM 0 H13 1ZN A 5 -7.173 -0.762 5.826 1.00 0.00 H new HETATM 0 H12 1ZN A 5 -5.799 -1.593 3.882 1.00 0.00 H new HETATM 0 H11 1ZN A 5 -5.727 -6.396 2.792 1.00 0.00 H new HETATM 0 H10 1ZN A 5 -5.459 -8.832 3.166 1.00 0.00 H new HETATM 0 H1 1ZN A 5 -8.615 -4.123 2.445 1.00 0.00 H new HETATM 119 N FGA A 6 1.777 -2.123 10.208 1.00 0.00 N HETATM 120 CA FGA A 6 2.405 -1.895 11.539 1.00 0.00 C HETATM 121 C FGA A 6 1.933 -3.023 12.482 1.00 0.00 C HETATM 122 O FGA A 6 1.817 -2.804 13.711 1.00 0.00 O HETATM 123 CB FGA A 6 3.959 -1.728 11.544 1.00 0.00 C HETATM 124 CG FGA A 6 4.618 -1.338 12.891 1.00 0.00 C HETATM 125 CD FGA A 6 5.561 -0.108 12.900 1.00 0.00 C HETATM 126 OE1 FGA A 6 5.030 0.978 12.649 1.00 0.00 O HETATM 0 HG3 FGA A 6 3.823 -1.157 13.614 1.00 0.00 H new HETATM 0 HG2 FGA A 6 5.184 -2.198 13.249 1.00 0.00 H new HETATM 0 HB3 FGA A 6 4.402 -2.666 11.209 1.00 0.00 H new HETATM 0 HB2 FGA A 6 4.221 -0.970 10.806 1.00 0.00 H new HETATM 0 HA FGA A 6 2.070 -0.919 11.891 1.00 0.00 H new HETATM 133 N DAM A 7 6.903 -0.183 13.175 1.00 0.00 N HETATM 134 CM DAM A 7 7.541 -1.481 13.531 1.00 0.00 C HETATM 135 CA DAM A 7 7.766 1.006 13.151 1.00 0.00 C HETATM 136 CB DAM A 7 7.906 1.758 14.254 1.00 0.00 C HETATM 137 C DAM A 7 8.800 1.159 12.004 1.00 0.00 C HETATM 138 O DAM A 7 9.909 1.659 12.224 1.00 0.00 O HETATM 0 HM3 DAM A 7 8.329 -1.708 12.813 1.00 0.00 H new HETATM 0 HM2 DAM A 7 7.970 -1.413 14.531 1.00 0.00 H new HETATM 0 HM1 DAM A 7 6.792 -2.272 13.511 1.00 0.00 H new HETATM 0 HB2 DAM A 7 8.547 2.640 14.235 1.00 0.00 H new HETATM 0 HB1 DAM A 7 7.379 1.487 15.169 1.00 0.00 H new TER 144 DAM A 7