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 Set 1.1: A 4 CGUOE22 : rot -57:sc= -0.646 USER MOD Set 1.2: A 7 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 137:sc= 0.05 (180deg=0) USER MOD Single : A 3 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 3 CGUOE22 : rot -43:sc= 0.0161 USER MOD Single : A 4 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CGUOE22 : rot 180:sc=-0.00406 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.035 -4.160 0.781 1.00 0.00 N ATOM 2 CA GLY A 1 27.248 -3.698 -0.619 1.00 0.00 C ATOM 3 C GLY A 1 26.819 -4.795 -1.588 1.00 0.00 C ATOM 4 O GLY A 1 26.972 -5.983 -1.303 1.00 0.00 O ATOM 0 H1 GLY A 1 27.855 -3.894 1.363 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.178 -3.715 1.167 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.924 -5.194 0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 1 26.675 -2.790 -0.805 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.298 -3.450 -0.776 1.00 0.00 H new ATOM 10 N GLU A 2 26.283 -4.389 -2.734 1.00 0.00 N ATOM 11 CA GLU A 2 25.836 -5.346 -3.738 1.00 0.00 C ATOM 12 C GLU A 2 27.023 -6.104 -4.324 1.00 0.00 C ATOM 13 O GLU A 2 26.933 -7.299 -4.602 1.00 0.00 O ATOM 14 CB GLU A 2 25.091 -4.618 -4.859 1.00 0.00 C ATOM 15 CG GLU A 2 23.775 -4.058 -4.319 1.00 0.00 C ATOM 16 CD GLU A 2 23.040 -3.298 -5.416 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.571 -3.241 -6.549 1.00 0.00 O ATOM 18 OE2 GLU A 2 21.941 -2.766 -5.131 1.00 0.00 O ATOM 0 H GLU A 2 26.148 -3.411 -2.989 1.00 0.00 H new ATOM 0 HA GLU A 2 25.165 -6.059 -3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.707 -3.810 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.895 -5.303 -5.684 1.00 0.00 H new ATOM 0 HG2 GLU A 2 23.150 -4.870 -3.947 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.971 -3.396 -3.476 1.00 0.00 H new HETATM 25 N CGU A 3 28.135 -5.400 -4.507 1.00 0.00 N HETATM 26 CA CGU A 3 29.335 -6.015 -5.059 1.00 0.00 C HETATM 27 C CGU A 3 30.166 -6.657 -3.952 1.00 0.00 C HETATM 28 O CGU A 3 30.790 -7.699 -4.154 1.00 0.00 O HETATM 29 CB CGU A 3 30.175 -4.964 -5.788 1.00 0.00 C HETATM 30 CG CGU A 3 30.101 -3.638 -5.032 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.323 -2.790 -5.374 1.00 0.00 C HETATM 32 CD2 CGU A 3 28.807 -2.917 -5.397 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.191 -2.626 -4.486 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.395 -2.300 -6.524 1.00 0.00 O HETATM 35 OE21 CGU A 3 28.134 -2.410 -4.469 1.00 0.00 O HETATM 36 OE22 CGU A 3 28.483 -2.866 -6.604 1.00 0.00 O HETATM 0 HE22 CGU A 3 29.272 -2.658 -7.146 1.00 0.00 H new HETATM 0 HE12 CGU A 3 32.222 -1.780 -6.607 1.00 0.00 H new HETATM 0 HG CGU A 3 30.100 -3.818 -3.957 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.211 -5.297 -5.860 1.00 0.00 H new HETATM 0 HB2 CGU A 3 29.810 -4.835 -6.807 1.00 0.00 H new HETATM 0 HA CGU A 3 29.032 -6.788 -5.765 1.00 0.00 H new HETATM 42 N CGU A 4 30.170 -6.026 -2.781 1.00 0.00 N HETATM 43 CA CGU A 4 30.928 -6.546 -1.648 1.00 0.00 C HETATM 44 C CGU A 4 30.144 -7.645 -0.938 1.00 0.00 C HETATM 45 O CGU A 4 30.586 -8.179 0.080 1.00 0.00 O HETATM 46 CB CGU A 4 31.232 -5.416 -0.663 1.00 0.00 C HETATM 47 CG CGU A 4 32.134 -4.381 -1.337 1.00 0.00 C HETATM 48 CD1 CGU A 4 32.208 -3.130 -0.467 1.00 0.00 C HETATM 49 CD2 CGU A 4 33.519 -4.980 -1.558 1.00 0.00 C HETATM 50 OE11 CGU A 4 31.452 -2.171 -0.749 1.00 0.00 O HETATM 51 OE12 CGU A 4 33.021 -3.123 0.485 1.00 0.00 O HETATM 52 OE21 CGU A 4 34.224 -4.509 -2.480 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.884 -5.913 -0.808 1.00 0.00 O HETATM 0 HE22 CGU A 4 33.845 -5.617 0.125 1.00 0.00 H new HETATM 0 HE12 CGU A 4 32.967 -2.265 0.955 1.00 0.00 H new HETATM 0 HG CGU A 4 31.723 -4.102 -2.307 1.00 0.00 H new HETATM 0 HB3 CGU A 4 30.305 -4.947 -0.334 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.720 -5.816 0.226 1.00 0.00 H new HETATM 0 HA CGU A 4 31.863 -6.965 -2.021 1.00 0.00 H new ATOM 59 N TYR A 5 28.976 -7.977 -1.481 1.00 0.00 N ATOM 60 CA TYR A 5 28.138 -9.013 -0.890 1.00 0.00 C ATOM 61 C TYR A 5 28.878 -10.347 -0.860 1.00 0.00 C ATOM 62 O TYR A 5 28.898 -11.033 0.162 1.00 0.00 O ATOM 63 CB TYR A 5 26.847 -9.163 -1.696 1.00 0.00 C ATOM 64 CG TYR A 5 26.030 -10.299 -1.131 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.274 -10.106 0.033 1.00 0.00 C ATOM 66 CD2 TYR A 5 26.024 -11.543 -1.770 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.516 -11.159 0.557 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.266 -12.598 -1.245 1.00 0.00 C ATOM 69 CZ TYR A 5 24.511 -12.405 -0.082 1.00 0.00 C ATOM 70 OH TYR A 5 23.762 -13.444 0.434 1.00 0.00 O ATOM 0 H TYR A 5 28.592 -7.547 -2.322 1.00 0.00 H new ATOM 0 HA TYR A 5 27.897 -8.720 0.132 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.274 -8.236 -1.661 1.00 0.00 H new ATOM 0 HB3 TYR A 5 27.080 -9.354 -2.744 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.276 -9.145 0.525 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.604 -11.691 -2.669 1.00 0.00 H new ATOM 0 HE1 TYR A 5 23.934 -11.011 1.455 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.264 -13.559 -1.737 1.00 0.00 H new ATOM 0 HH TYR A 5 23.870 -14.237 -0.131 1.00 0.00 H new ATOM 80 N SER A 6 29.485 -10.708 -1.987 1.00 0.00 N ATOM 81 CA SER A 6 30.224 -11.963 -2.077 1.00 0.00 C ATOM 82 C SER A 6 31.392 -11.968 -1.097 1.00 0.00 C ATOM 83 O SER A 6 31.654 -12.971 -0.432 1.00 0.00 O ATOM 84 CB SER A 6 30.748 -12.157 -3.499 1.00 0.00 C ATOM 85 OG SER A 6 31.437 -13.398 -3.581 1.00 0.00 O ATOM 0 H SER A 6 29.480 -10.155 -2.844 1.00 0.00 H new ATOM 0 HA SER A 6 29.549 -12.780 -1.824 1.00 0.00 H new ATOM 0 HB2 SER A 6 29.921 -12.139 -4.209 1.00 0.00 H new ATOM 0 HB3 SER A 6 31.416 -11.339 -3.767 1.00 0.00 H new ATOM 0 HG SER A 6 31.773 -13.526 -4.493 1.00 0.00 H new HETATM 91 N CGU A 7 32.092 -10.841 -1.010 1.00 0.00 N HETATM 92 CA CGU A 7 33.230 -10.728 -0.105 1.00 0.00 C HETATM 93 C CGU A 7 32.763 -10.698 1.345 1.00 0.00 C HETATM 94 O CGU A 7 33.501 -11.074 2.254 1.00 0.00 O HETATM 95 CB CGU A 7 34.020 -9.455 -0.417 1.00 0.00 C HETATM 96 CG CGU A 7 34.214 -9.332 -1.929 1.00 0.00 C HETATM 97 CD1 CGU A 7 35.073 -8.108 -2.232 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.860 -10.605 -2.463 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.634 -7.271 -3.055 1.00 0.00 O HETATM 100 OE12 CGU A 7 36.173 -8.001 -1.646 1.00 0.00 O HETATM 101 OE21 CGU A 7 34.407 -11.093 -3.523 1.00 0.00 O HETATM 102 OE22 CGU A 7 35.808 -11.101 -1.813 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.123 -11.913 -2.262 1.00 0.00 H new HETATM 0 HE12 CGU A 7 36.618 -7.177 -1.934 1.00 0.00 H new HETATM 0 HG CGU A 7 33.250 -9.205 -2.422 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.489 -8.583 -0.036 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.988 -9.483 0.083 1.00 0.00 H new HETATM 0 HA CGU A 7 33.871 -11.598 -0.248 1.00 0.00 H new ATOM 108 N ALA A 8 31.530 -10.246 1.555 1.00 0.00 N ATOM 109 CA ALA A 8 30.972 -10.170 2.901 1.00 0.00 C ATOM 110 C ALA A 8 30.879 -11.561 3.520 1.00 0.00 C ATOM 111 O ALA A 8 31.152 -11.741 4.708 1.00 0.00 O ATOM 112 CB ALA A 8 29.581 -9.534 2.854 1.00 0.00 C ATOM 0 H ALA A 8 30.902 -9.929 0.816 1.00 0.00 H new ATOM 0 HA ALA A 8 31.631 -9.555 3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.171 -9.481 3.863 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.654 -8.529 2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.925 -10.139 2.227 1.00 0.00 H new ATOM 118 N ILE A 9 30.492 -12.540 2.710 1.00 0.00 N ATOM 119 CA ILE A 9 30.365 -13.910 3.191 1.00 0.00 C ATOM 120 C ILE A 9 31.582 -14.734 2.782 1.00 0.00 C ATOM 121 O ILE A 9 31.789 -15.837 3.289 1.00 0.00 O ATOM 122 CB ILE A 9 29.098 -14.549 2.620 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.123 -14.449 1.093 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.869 -13.816 3.160 1.00 0.00 C ATOM 125 CD1 ILE A 9 27.923 -15.204 0.514 1.00 0.00 C ATOM 0 H ILE A 9 30.262 -12.412 1.724 1.00 0.00 H new ATOM 0 HA ILE A 9 30.302 -13.890 4.279 1.00 0.00 H new ATOM 0 HB ILE A 9 29.053 -15.597 2.916 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.092 -13.404 0.785 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.052 -14.868 0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 9 26.966 -14.271 2.753 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.852 -13.886 4.248 1.00 0.00 H new ATOM 0 HG23 ILE A 9 27.912 -12.768 2.865 1.00 0.00 H new ATOM 0 HD11 ILE A 9 27.939 -15.134 -0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 9 27.975 -16.252 0.811 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.000 -14.765 0.892 1.00 0.00 H new HETATM 137 N NH2 A 10 32.405 -14.264 1.885 1.00 0.00 N TER 140 NH2 A 10