USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=9 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+ -121:sc= 0.113 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 180:sc= -0.0692 USER MOD Single : A 3 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 4 CGUOE12 : rot 46:sc= 0.158 USER MOD Single : A 4 CGUOE22 : rot 165:sc= 0.16 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -98:sc= 0.0363 USER MOD Single : A 7 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 7 CGUOE22 : rot -55:sc= 0.0462 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.983 -4.645 -8.332 1.00 0.00 N ATOM 2 CA GLY A 1 24.759 -6.087 -8.030 1.00 0.00 C ATOM 3 C GLY A 1 25.518 -6.463 -6.761 1.00 0.00 C ATOM 4 O GLY A 1 25.912 -5.595 -5.983 1.00 0.00 O ATOM 0 H1 GLY A 1 24.070 -4.148 -8.350 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.591 -4.227 -7.599 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.445 -4.552 -9.259 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.694 -6.282 -7.901 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.097 -6.701 -8.865 1.00 0.00 H new ATOM 10 N GLU A 2 25.720 -7.760 -6.562 1.00 0.00 N ATOM 11 CA GLU A 2 26.432 -8.242 -5.384 1.00 0.00 C ATOM 12 C GLU A 2 27.910 -7.879 -5.467 1.00 0.00 C ATOM 13 O GLU A 2 28.724 -8.654 -5.970 1.00 0.00 O ATOM 14 CB GLU A 2 26.283 -9.759 -5.268 1.00 0.00 C ATOM 15 CG GLU A 2 24.828 -10.107 -4.950 1.00 0.00 C ATOM 16 CD GLU A 2 24.652 -11.622 -4.905 1.00 0.00 C ATOM 17 OE1 GLU A 2 25.650 -12.336 -5.145 1.00 0.00 O ATOM 18 OE2 GLU A 2 23.516 -12.074 -4.631 1.00 0.00 O ATOM 0 H GLU A 2 25.403 -8.493 -7.197 1.00 0.00 H new ATOM 0 HA GLU A 2 26.001 -7.767 -4.502 1.00 0.00 H new ATOM 0 HB2 GLU A 2 26.587 -10.237 -6.199 1.00 0.00 H new ATOM 0 HB3 GLU A 2 26.939 -10.140 -4.485 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.542 -9.671 -3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 2 24.169 -9.678 -5.705 1.00 0.00 H new HETATM 25 N CGU A 3 28.252 -6.696 -4.969 1.00 0.00 N HETATM 26 CA CGU A 3 29.638 -6.239 -4.991 1.00 0.00 C HETATM 27 C CGU A 3 30.374 -6.699 -3.735 1.00 0.00 C HETATM 28 O CGU A 3 31.133 -7.667 -3.771 1.00 0.00 O HETATM 29 CB CGU A 3 29.685 -4.713 -5.081 1.00 0.00 C HETATM 30 CG CGU A 3 31.114 -4.261 -5.386 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.473 -4.642 -6.817 1.00 0.00 C HETATM 32 CD2 CGU A 3 31.230 -2.757 -5.167 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.670 -4.913 -7.070 1.00 0.00 O HETATM 34 OE12 CGU A 3 30.555 -4.665 -7.667 1.00 0.00 O HETATM 35 OE21 CGU A 3 30.793 -2.283 -4.092 1.00 0.00 O HETATM 36 OE22 CGU A 3 31.755 -2.070 -6.073 1.00 0.00 O HETATM 0 HE22 CGU A 3 31.764 -1.127 -5.805 1.00 0.00 H new HETATM 0 HE12 CGU A 3 30.922 -4.922 -8.538 1.00 0.00 H new HETATM 0 HG CGU A 3 31.815 -4.758 -4.715 1.00 0.00 H new HETATM 0 HB3 CGU A 3 29.008 -4.364 -5.861 1.00 0.00 H new HETATM 0 HB2 CGU A 3 29.346 -4.273 -4.143 1.00 0.00 H new HETATM 0 HA CGU A 3 30.128 -6.669 -5.865 1.00 0.00 H new HETATM 42 N CGU A 4 30.145 -5.997 -2.631 1.00 0.00 N HETATM 43 CA CGU A 4 30.795 -6.344 -1.372 1.00 0.00 C HETATM 44 C CGU A 4 30.067 -7.499 -0.692 1.00 0.00 C HETATM 45 O CGU A 4 30.582 -8.100 0.250 1.00 0.00 O HETATM 46 CB CGU A 4 30.808 -5.129 -0.443 1.00 0.00 C HETATM 47 CG CGU A 4 31.555 -3.975 -1.115 1.00 0.00 C HETATM 48 CD1 CGU A 4 31.344 -2.695 -0.314 1.00 0.00 C HETATM 49 CD2 CGU A 4 33.035 -4.324 -1.223 1.00 0.00 C HETATM 50 OE11 CGU A 4 31.033 -1.656 -0.938 1.00 0.00 O HETATM 51 OE12 CGU A 4 31.494 -2.749 0.928 1.00 0.00 O HETATM 52 OE21 CGU A 4 33.449 -4.806 -2.303 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.765 -4.110 -0.227 1.00 0.00 O HETATM 0 HE22 CGU A 4 34.614 -4.587 -0.336 1.00 0.00 H new HETATM 0 HE12 CGU A 4 32.314 -3.244 1.137 1.00 0.00 H new HETATM 0 HG CGU A 4 31.168 -3.813 -2.121 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.787 -4.827 -0.209 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.289 -5.386 0.501 1.00 0.00 H new HETATM 0 HA CGU A 4 31.819 -6.652 -1.585 1.00 0.00 H new ATOM 59 N TYR A 5 28.868 -7.803 -1.178 1.00 0.00 N ATOM 60 CA TYR A 5 28.078 -8.889 -0.611 1.00 0.00 C ATOM 61 C TYR A 5 28.814 -10.216 -0.748 1.00 0.00 C ATOM 62 O TYR A 5 28.888 -10.998 0.200 1.00 0.00 O ATOM 63 CB TYR A 5 26.726 -8.976 -1.320 1.00 0.00 C ATOM 64 CG TYR A 5 25.952 -10.159 -0.787 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.253 -10.052 0.421 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.934 -11.364 -1.503 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.538 -11.149 0.915 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.219 -12.459 -1.008 1.00 0.00 C ATOM 69 CZ TYR A 5 24.520 -12.352 0.199 1.00 0.00 C ATOM 70 OH TYR A 5 23.812 -13.433 0.687 1.00 0.00 O ATOM 0 H TYR A 5 28.425 -7.317 -1.957 1.00 0.00 H new ATOM 0 HA TYR A 5 27.920 -8.684 0.448 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.161 -8.057 -1.162 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.873 -9.079 -2.395 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.265 -9.123 0.972 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.472 -11.447 -2.436 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.000 -11.068 1.848 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.206 -13.388 -1.558 1.00 0.00 H new ATOM 0 HH TYR A 5 23.902 -14.189 0.070 1.00 0.00 H new ATOM 80 N SER A 6 29.356 -10.467 -1.935 1.00 0.00 N ATOM 81 CA SER A 6 30.085 -11.705 -2.186 1.00 0.00 C ATOM 82 C SER A 6 31.290 -11.815 -1.256 1.00 0.00 C ATOM 83 O SER A 6 31.550 -12.876 -0.688 1.00 0.00 O ATOM 84 CB SER A 6 30.556 -11.749 -3.638 1.00 0.00 C ATOM 85 OG SER A 6 31.544 -12.760 -3.782 1.00 0.00 O ATOM 0 H SER A 6 29.305 -9.834 -2.734 1.00 0.00 H new ATOM 0 HA SER A 6 29.415 -12.543 -1.996 1.00 0.00 H new ATOM 0 HB2 SER A 6 29.714 -11.951 -4.299 1.00 0.00 H new ATOM 0 HB3 SER A 6 30.965 -10.781 -3.929 1.00 0.00 H new ATOM 0 HG SER A 6 32.435 -12.355 -3.740 1.00 0.00 H new HETATM 91 N CGU A 7 32.017 -10.715 -1.103 1.00 0.00 N HETATM 92 CA CGU A 7 33.192 -10.700 -0.239 1.00 0.00 C HETATM 93 C CGU A 7 32.777 -10.712 1.228 1.00 0.00 C HETATM 94 O CGU A 7 33.529 -11.166 2.092 1.00 0.00 O HETATM 95 CB CGU A 7 34.034 -9.457 -0.524 1.00 0.00 C HETATM 96 CG CGU A 7 34.226 -9.305 -2.035 1.00 0.00 C HETATM 97 CD1 CGU A 7 35.075 -8.071 -2.320 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.878 -10.566 -2.593 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.618 -6.954 -1.990 1.00 0.00 O HETATM 100 OE12 CGU A 7 36.187 -8.238 -2.871 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.356 -11.103 -3.596 1.00 0.00 O HETATM 102 OE22 CGU A 7 35.903 -11.003 -2.019 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.579 -10.295 -1.973 1.00 0.00 H new HETATM 0 HE12 CGU A 7 36.624 -7.370 -2.997 1.00 0.00 H new HETATM 0 HG CGU A 7 33.260 -9.174 -2.523 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.544 -8.572 -0.118 1.00 0.00 H new HETATM 0 HB2 CGU A 7 35.002 -9.540 -0.030 1.00 0.00 H new HETATM 0 HA CGU A 7 33.783 -11.592 -0.445 1.00 0.00 H new ATOM 108 N ALA A 8 31.578 -10.212 1.504 1.00 0.00 N ATOM 109 CA ALA A 8 31.074 -10.171 2.871 1.00 0.00 C ATOM 110 C ALA A 8 30.925 -11.584 3.429 1.00 0.00 C ATOM 111 O ALA A 8 31.176 -11.824 4.611 1.00 0.00 O ATOM 112 CB ALA A 8 29.720 -9.462 2.909 1.00 0.00 C ATOM 0 H ALA A 8 30.941 -9.832 0.804 1.00 0.00 H new ATOM 0 HA ALA A 8 31.788 -9.622 3.484 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.351 -9.436 3.934 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.832 -8.443 2.538 1.00 0.00 H new ATOM 0 HB3 ALA A 8 29.010 -10.000 2.282 1.00 0.00 H new ATOM 118 N ILE A 9 30.516 -12.513 2.571 1.00 0.00 N ATOM 119 CA ILE A 9 30.337 -13.899 2.989 1.00 0.00 C ATOM 120 C ILE A 9 31.581 -14.720 2.669 1.00 0.00 C ATOM 121 O ILE A 9 31.851 -15.729 3.322 1.00 0.00 O ATOM 122 CB ILE A 9 29.125 -14.506 2.282 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.314 -14.397 0.766 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.860 -13.748 2.692 1.00 0.00 C ATOM 125 CD1 ILE A 9 28.165 -15.113 0.056 1.00 0.00 C ATOM 0 H ILE A 9 30.304 -12.334 1.590 1.00 0.00 H new ATOM 0 HA ILE A 9 30.173 -13.915 4.066 1.00 0.00 H new ATOM 0 HB ILE A 9 29.027 -15.554 2.564 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.344 -13.349 0.467 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.267 -14.839 0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 9 26.996 -14.181 2.187 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.725 -13.822 3.771 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.957 -12.700 2.410 1.00 0.00 H new ATOM 0 HD11 ILE A 9 28.299 -15.036 -1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.156 -16.164 0.346 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.219 -14.651 0.338 1.00 0.00 H new HETATM 137 N NH2 A 10 32.361 -14.346 1.693 1.00 0.00 N TER 140 NH2 A 10