USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 58 hydrogens (17 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 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 SER C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 SER C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 3 CGUOE22 : rot -130:sc= -2.38! USER MOD Single : A 4 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 4 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 89:sc= 1.28 USER MOD Single : A 7 CGUOE12 : rot 180:sc=-0.000248 USER MOD Single : A 7 CGUOE22 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.131 -2.067 -2.290 1.00 0.00 N ATOM 2 CA GLY A 1 27.318 -2.968 -2.278 1.00 0.00 C ATOM 3 C GLY A 1 26.939 -4.319 -2.875 1.00 0.00 C ATOM 4 O GLY A 1 26.952 -5.338 -2.183 1.00 0.00 O ATOM 0 H1 GLY A 1 26.390 -1.146 -1.883 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.806 -1.934 -3.269 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.367 -2.492 -1.727 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.132 -2.522 -2.849 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.679 -3.098 -1.258 1.00 0.00 H new ATOM 10 N GLU A 2 26.605 -4.320 -4.160 1.00 0.00 N ATOM 11 CA GLU A 2 26.223 -5.554 -4.839 1.00 0.00 C ATOM 12 C GLU A 2 27.421 -6.489 -4.963 1.00 0.00 C ATOM 13 O GLU A 2 27.282 -7.706 -4.866 1.00 0.00 O ATOM 14 CB GLU A 2 25.675 -5.235 -6.232 1.00 0.00 C ATOM 15 CG GLU A 2 24.341 -4.497 -6.100 1.00 0.00 C ATOM 16 CD GLU A 2 23.826 -4.102 -7.479 1.00 0.00 C ATOM 17 OE1 GLU A 2 24.474 -4.477 -8.481 1.00 0.00 O ATOM 18 OE2 GLU A 2 22.777 -3.419 -7.540 1.00 0.00 O ATOM 0 H GLU A 2 26.590 -3.488 -4.750 1.00 0.00 H new ATOM 0 HA GLU A 2 25.451 -6.048 -4.249 1.00 0.00 H new ATOM 0 HB2 GLU A 2 26.388 -4.622 -6.783 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.539 -6.155 -6.800 1.00 0.00 H new ATOM 0 HG2 GLU A 2 23.612 -5.133 -5.599 1.00 0.00 H new ATOM 0 HG3 GLU A 2 24.467 -3.608 -5.481 1.00 0.00 H new HETATM 25 N CGU A 3 28.598 -5.909 -5.182 1.00 0.00 N HETATM 26 CA CGU A 3 29.813 -6.702 -5.319 1.00 0.00 C HETATM 27 C CGU A 3 30.514 -6.849 -3.972 1.00 0.00 C HETATM 28 O CGU A 3 31.512 -7.558 -3.854 1.00 0.00 O HETATM 29 CB CGU A 3 30.763 -6.035 -6.318 1.00 0.00 C HETATM 30 CG CGU A 3 30.700 -4.517 -6.145 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.960 -3.886 -6.726 1.00 0.00 C HETATM 32 CD2 CGU A 3 29.447 -3.978 -6.830 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.926 -3.681 -5.953 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.970 -3.606 -7.944 1.00 0.00 O HETATM 35 OE21 CGU A 3 29.273 -2.739 -6.845 1.00 0.00 O HETATM 36 OE22 CGU A 3 28.659 -4.804 -7.343 1.00 0.00 O HETATM 0 HE22 CGU A 3 28.451 -4.531 -8.261 1.00 0.00 H new HETATM 0 HE12 CGU A 3 32.719 -3.004 -8.135 1.00 0.00 H new HETATM 0 HG CGU A 3 30.647 -4.264 -5.086 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.782 -6.388 -6.159 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.487 -6.308 -7.337 1.00 0.00 H new HETATM 0 HA CGU A 3 29.537 -7.692 -5.683 1.00 0.00 H new HETATM 42 N CGU A 4 29.982 -6.176 -2.957 1.00 0.00 N HETATM 43 CA CGU A 4 30.562 -6.239 -1.622 1.00 0.00 C HETATM 44 C CGU A 4 29.925 -7.364 -0.813 1.00 0.00 C HETATM 45 O CGU A 4 30.532 -7.892 0.119 1.00 0.00 O HETATM 46 CB CGU A 4 30.357 -4.907 -0.897 1.00 0.00 C HETATM 47 CG CGU A 4 31.011 -3.781 -1.703 1.00 0.00 C HETATM 48 CD1 CGU A 4 30.553 -2.434 -1.155 1.00 0.00 C HETATM 49 CD2 CGU A 4 32.529 -3.922 -1.629 1.00 0.00 C HETATM 50 OE11 CGU A 4 30.558 -1.453 -1.932 1.00 0.00 O HETATM 51 OE12 CGU A 4 30.196 -2.377 0.043 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.145 -4.191 -2.684 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.079 -3.761 -0.515 1.00 0.00 O HETATM 0 HE22 CGU A 4 34.047 -3.880 -0.608 1.00 0.00 H new HETATM 0 HE12 CGU A 4 29.931 -1.459 0.262 1.00 0.00 H new HETATM 0 HG CGU A 4 30.712 -3.844 -2.749 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.292 -4.709 -0.773 1.00 0.00 H new HETATM 0 HB2 CGU A 4 30.791 -4.954 0.102 1.00 0.00 H new HETATM 0 HA CGU A 4 31.629 -6.437 -1.721 1.00 0.00 H new ATOM 59 N TYR A 5 28.699 -7.726 -1.176 1.00 0.00 N ATOM 60 CA TYR A 5 27.989 -8.789 -0.475 1.00 0.00 C ATOM 61 C TYR A 5 28.747 -10.107 -0.595 1.00 0.00 C ATOM 62 O TYR A 5 28.886 -10.846 0.382 1.00 0.00 O ATOM 63 CB TYR A 5 26.585 -8.952 -1.059 1.00 0.00 C ATOM 64 CG TYR A 5 25.892 -10.114 -0.389 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.302 -9.945 0.869 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.838 -11.359 -1.026 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.660 -11.023 1.491 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.198 -12.437 -0.404 1.00 0.00 C ATOM 69 CZ TYR A 5 24.607 -12.269 0.855 1.00 0.00 C ATOM 70 OH TYR A 5 23.972 -13.330 1.467 1.00 0.00 O ATOM 0 H TYR A 5 28.180 -7.303 -1.945 1.00 0.00 H new ATOM 0 HA TYR A 5 27.915 -8.519 0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.010 -8.038 -0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.644 -9.121 -2.134 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.342 -8.984 1.360 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.290 -11.488 -1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.205 -10.893 2.462 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.160 -13.398 -0.895 1.00 0.00 H new ATOM 0 HH TYR A 5 24.026 -14.120 0.890 1.00 0.00 H new ATOM 80 N SER A 6 29.236 -10.398 -1.796 1.00 0.00 N ATOM 81 CA SER A 6 29.977 -11.632 -2.031 1.00 0.00 C ATOM 82 C SER A 6 31.227 -11.679 -1.159 1.00 0.00 C ATOM 83 O SER A 6 31.626 -12.744 -0.687 1.00 0.00 O ATOM 84 CB SER A 6 30.374 -11.730 -3.504 1.00 0.00 C ATOM 85 OG SER A 6 31.257 -10.661 -3.823 1.00 0.00 O ATOM 0 H SER A 6 29.134 -9.801 -2.617 1.00 0.00 H new ATOM 0 HA SER A 6 29.336 -12.475 -1.772 1.00 0.00 H new ATOM 0 HB2 SER A 6 30.857 -12.687 -3.700 1.00 0.00 H new ATOM 0 HB3 SER A 6 29.487 -11.686 -4.136 1.00 0.00 H new ATOM 0 HG SER A 6 32.181 -10.938 -3.651 1.00 0.00 H new HETATM 91 N CGU A 7 31.843 -10.519 -0.951 1.00 0.00 N HETATM 92 CA CGU A 7 33.047 -10.441 -0.133 1.00 0.00 C HETATM 93 C CGU A 7 32.708 -10.642 1.341 1.00 0.00 C HETATM 94 O CGU A 7 33.541 -11.100 2.122 1.00 0.00 O HETATM 95 CB CGU A 7 33.720 -9.081 -0.323 1.00 0.00 C HETATM 96 CG CGU A 7 33.767 -8.738 -1.814 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.462 -7.395 -2.005 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.493 -9.849 -2.567 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.048 -6.643 -2.916 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.413 -7.111 -1.241 1.00 0.00 O HETATM 101 OE21 CGU A 7 33.803 -10.657 -3.227 1.00 0.00 O HETATM 102 OE22 CGU A 7 35.742 -9.896 -2.486 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.076 -10.653 -3.012 1.00 0.00 H new HETATM 0 HE12 CGU A 7 35.767 -6.227 -1.473 1.00 0.00 H new HETATM 0 HG CGU A 7 32.756 -8.658 -2.213 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.171 -8.312 0.221 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.729 -9.102 0.088 1.00 0.00 H new HETATM 0 HA CGU A 7 33.729 -11.231 -0.448 1.00 0.00 H new ATOM 108 N ALA A 8 31.479 -10.295 1.714 1.00 0.00 N ATOM 109 CA ALA A 8 31.042 -10.438 3.097 1.00 0.00 C ATOM 110 C ALA A 8 31.031 -11.907 3.505 1.00 0.00 C ATOM 111 O ALA A 8 31.420 -12.254 4.620 1.00 0.00 O ATOM 112 CB ALA A 8 29.641 -9.849 3.265 1.00 0.00 C ATOM 0 H ALA A 8 30.774 -9.916 1.082 1.00 0.00 H new ATOM 0 HA ALA A 8 31.741 -9.900 3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.322 -9.960 4.301 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.657 -8.792 3.001 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.944 -10.375 2.612 1.00 0.00 H new ATOM 118 N ILE A 9 30.584 -12.766 2.595 1.00 0.00 N ATOM 119 CA ILE A 9 30.527 -14.198 2.872 1.00 0.00 C ATOM 120 C ILE A 9 31.885 -14.845 2.618 1.00 0.00 C ATOM 121 O ILE A 9 32.083 -16.021 2.924 1.00 0.00 O ATOM 122 CB ILE A 9 29.470 -14.858 1.987 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.765 -14.543 0.519 1.00 0.00 C ATOM 124 CG2 ILE A 9 28.087 -14.318 2.356 1.00 0.00 C ATOM 125 CD1 ILE A 9 28.799 -15.323 -0.374 1.00 0.00 C ATOM 0 H ILE A 9 30.258 -12.499 1.666 1.00 0.00 H new ATOM 0 HA ILE A 9 30.261 -14.338 3.920 1.00 0.00 H new ATOM 0 HB ILE A 9 29.491 -15.937 2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.661 -13.473 0.338 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.794 -14.809 0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.333 -14.788 1.725 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.876 -14.542 3.402 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.065 -13.239 2.204 1.00 0.00 H new ATOM 0 HD11 ILE A 9 29.009 -15.099 -1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.925 -16.392 -0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.774 -15.035 -0.140 1.00 0.00 H new HETATM 137 N NH2 A 10 32.839 -14.142 2.071 1.00 0.00 N TER 140 NH2 A 10