USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, 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 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 1 GLY N :NH3+ 153:sc= -0.731 (180deg=-0.987!) USER MOD Set 1.2: A 3 CGUOE22 : rot -130:sc= 0.0294 USER MOD Single : A 3 CGUOE12 : rot 39:sc= 0.0298 USER MOD Single : A 4 CGUOE12 : rot 180:sc= -1.08 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 -86:sc= 1.13 USER MOD Single : A 7 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 7 CGUOE22 : rot 165:sc=-0.00744 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.535 -1.923 -4.931 1.00 0.00 N ATOM 2 CA GLY A 1 24.863 -2.475 -3.720 1.00 0.00 C ATOM 3 C GLY A 1 24.944 -3.997 -3.742 1.00 0.00 C ATOM 4 O GLY A 1 24.189 -4.678 -3.049 1.00 0.00 O ATOM 0 H1 GLY A 1 25.117 -1.001 -5.170 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.550 -1.804 -4.741 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.407 -2.578 -5.728 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.339 -2.088 -2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.821 -2.156 -3.692 1.00 0.00 H new ATOM 10 N GLU A 2 25.866 -4.523 -4.541 1.00 0.00 N ATOM 11 CA GLU A 2 26.039 -5.968 -4.644 1.00 0.00 C ATOM 12 C GLU A 2 27.462 -6.309 -5.071 1.00 0.00 C ATOM 13 O GLU A 2 27.717 -7.386 -5.611 1.00 0.00 O ATOM 14 CB GLU A 2 25.048 -6.540 -5.660 1.00 0.00 C ATOM 15 CG GLU A 2 25.241 -5.848 -7.010 1.00 0.00 C ATOM 16 CD GLU A 2 24.234 -6.386 -8.022 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.908 -7.592 -7.940 1.00 0.00 O ATOM 18 OE2 GLU A 2 23.786 -5.595 -8.880 1.00 0.00 O ATOM 0 H GLU A 2 26.501 -3.976 -5.123 1.00 0.00 H new ATOM 0 HA GLU A 2 25.851 -6.408 -3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.199 -7.614 -5.766 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.027 -6.395 -5.308 1.00 0.00 H new ATOM 0 HG2 GLU A 2 25.115 -4.771 -6.897 1.00 0.00 H new ATOM 0 HG3 GLU A 2 26.256 -6.014 -7.371 1.00 0.00 H new HETATM 25 N CGU A 3 28.385 -5.385 -4.826 1.00 0.00 N HETATM 26 CA CGU A 3 29.783 -5.599 -5.189 1.00 0.00 C HETATM 27 C CGU A 3 30.625 -5.853 -3.944 1.00 0.00 C HETATM 28 O CGU A 3 31.830 -5.598 -3.936 1.00 0.00 O HETATM 29 CB CGU A 3 30.322 -4.378 -5.935 1.00 0.00 C HETATM 30 CG CGU A 3 29.964 -3.109 -5.163 1.00 0.00 C HETATM 31 CD1 CGU A 3 30.851 -1.960 -5.631 1.00 0.00 C HETATM 32 CD2 CGU A 3 28.487 -2.786 -5.371 1.00 0.00 C HETATM 33 OE11 CGU A 3 31.370 -1.224 -4.760 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.015 -1.808 -6.864 1.00 0.00 O HETATM 35 OE21 CGU A 3 27.749 -2.730 -4.361 1.00 0.00 O HETATM 36 OE22 CGU A 3 28.087 -2.593 -6.542 1.00 0.00 O HETATM 0 HE22 CGU A 3 27.573 -1.759 -6.579 1.00 0.00 H new HETATM 0 HE12 CGU A 3 30.172 -1.986 -7.331 1.00 0.00 H new HETATM 0 HG CGU A 3 30.135 -3.260 -4.097 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.403 -4.455 -6.047 1.00 0.00 H new HETATM 0 HB2 CGU A 3 29.900 -4.337 -6.939 1.00 0.00 H new HETATM 0 HA CGU A 3 29.842 -6.473 -5.837 1.00 0.00 H new HETATM 42 N CGU A 4 29.984 -6.353 -2.892 1.00 0.00 N HETATM 43 CA CGU A 4 30.687 -6.635 -1.647 1.00 0.00 C HETATM 44 C CGU A 4 29.989 -7.755 -0.878 1.00 0.00 C HETATM 45 O CGU A 4 30.554 -8.325 0.055 1.00 0.00 O HETATM 46 CB CGU A 4 30.739 -5.377 -0.779 1.00 0.00 C HETATM 47 CG CGU A 4 29.449 -4.575 -0.962 1.00 0.00 C HETATM 48 CD1 CGU A 4 28.248 -5.479 -0.712 1.00 0.00 C HETATM 49 CD2 CGU A 4 29.453 -3.384 -0.008 1.00 0.00 C HETATM 50 OE11 CGU A 4 27.378 -5.559 -1.609 1.00 0.00 O HETATM 51 OE12 CGU A 4 28.190 -6.092 0.377 1.00 0.00 O HETATM 52 OE21 CGU A 4 28.388 -2.741 0.133 1.00 0.00 O HETATM 53 OE22 CGU A 4 30.521 -3.109 0.586 1.00 0.00 O HETATM 0 HE22 CGU A 4 30.384 -2.327 1.161 1.00 0.00 H new HETATM 0 HE12 CGU A 4 27.370 -6.629 0.407 1.00 0.00 H new HETATM 0 HG CGU A 4 29.384 -4.197 -1.982 1.00 0.00 H new HETATM 0 HB3 CGU A 4 30.864 -5.651 0.269 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.600 -4.768 -1.054 1.00 0.00 H new HETATM 0 HA CGU A 4 31.701 -6.952 -1.890 1.00 0.00 H new HETATM 0 H CGU A 4 29.147 -6.882 -3.136 1.00 0.00 H new ATOM 59 N TYR A 5 28.762 -8.066 -1.282 1.00 0.00 N ATOM 60 CA TYR A 5 27.997 -9.118 -0.627 1.00 0.00 C ATOM 61 C TYR A 5 28.721 -10.456 -0.736 1.00 0.00 C ATOM 62 O TYR A 5 28.807 -11.209 0.235 1.00 0.00 O ATOM 63 CB TYR A 5 26.612 -9.232 -1.264 1.00 0.00 C ATOM 64 CG TYR A 5 25.861 -10.385 -0.638 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.271 -10.234 0.622 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.756 -11.604 -1.320 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.576 -11.302 1.201 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.061 -12.670 -0.741 1.00 0.00 C ATOM 69 CZ TYR A 5 24.471 -12.520 0.520 1.00 0.00 C ATOM 70 OH TYR A 5 23.784 -13.572 1.091 1.00 0.00 O ATOM 0 H TYR A 5 28.279 -7.607 -2.055 1.00 0.00 H new ATOM 0 HA TYR A 5 27.891 -8.860 0.427 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.058 -8.304 -1.123 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.706 -9.387 -2.339 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.352 -9.294 1.147 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.212 -11.720 -2.292 1.00 0.00 H new ATOM 0 HE1 TYR A 5 24.121 -11.186 2.173 1.00 0.00 H new ATOM 0 HE2 TYR A 5 24.979 -13.610 -1.267 1.00 0.00 H new ATOM 0 HH TYR A 5 23.805 -14.343 0.487 1.00 0.00 H new ATOM 80 N SER A 6 29.240 -10.747 -1.924 1.00 0.00 N ATOM 81 CA SER A 6 29.955 -11.997 -2.151 1.00 0.00 C ATOM 82 C SER A 6 31.188 -12.078 -1.256 1.00 0.00 C ATOM 83 O SER A 6 31.461 -13.116 -0.655 1.00 0.00 O ATOM 84 CB SER A 6 30.378 -12.099 -3.615 1.00 0.00 C ATOM 85 OG SER A 6 31.338 -13.138 -3.755 1.00 0.00 O ATOM 0 H SER A 6 29.180 -10.138 -2.740 1.00 0.00 H new ATOM 0 HA SER A 6 29.288 -12.824 -1.908 1.00 0.00 H new ATOM 0 HB2 SER A 6 29.511 -12.303 -4.243 1.00 0.00 H new ATOM 0 HB3 SER A 6 30.799 -11.151 -3.951 1.00 0.00 H new ATOM 0 HG SER A 6 32.234 -12.782 -3.577 1.00 0.00 H new HETATM 91 N CGU A 7 31.928 -10.978 -1.174 1.00 0.00 N HETATM 92 CA CGU A 7 33.132 -10.937 -0.351 1.00 0.00 C HETATM 93 C CGU A 7 32.768 -10.824 1.123 1.00 0.00 C HETATM 94 O CGU A 7 33.562 -11.176 1.997 1.00 0.00 O HETATM 95 CB CGU A 7 34.003 -9.746 -0.759 1.00 0.00 C HETATM 96 CG CGU A 7 34.034 -9.637 -2.285 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.919 -8.463 -2.693 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.543 -10.947 -2.878 1.00 0.00 C HETATM 99 OE11 CGU A 7 35.374 -8.448 -3.859 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.146 -7.574 -1.841 1.00 0.00 O HETATM 101 OE21 CGU A 7 33.711 -11.852 -3.103 1.00 0.00 O HETATM 102 OE22 CGU A 7 35.770 -11.049 -3.111 1.00 0.00 O HETATM 0 HE22 CGU A 7 35.998 -11.991 -3.256 1.00 0.00 H new HETATM 0 HE12 CGU A 7 35.725 -6.886 -2.232 1.00 0.00 H new HETATM 0 HG CGU A 7 33.030 -9.457 -2.668 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.608 -8.827 -0.326 1.00 0.00 H new HETATM 0 HB2 CGU A 7 35.014 -9.872 -0.372 1.00 0.00 H new HETATM 0 HA CGU A 7 33.688 -11.862 -0.505 1.00 0.00 H new ATOM 108 N ALA A 8 31.565 -10.330 1.396 1.00 0.00 N ATOM 109 CA ALA A 8 31.108 -10.176 2.773 1.00 0.00 C ATOM 110 C ALA A 8 31.030 -11.532 3.466 1.00 0.00 C ATOM 111 O ALA A 8 31.393 -11.665 4.635 1.00 0.00 O ATOM 112 CB ALA A 8 29.728 -9.513 2.792 1.00 0.00 C ATOM 0 H ALA A 8 30.893 -10.031 0.689 1.00 0.00 H new ATOM 0 HA ALA A 8 31.822 -9.548 3.306 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.392 -9.401 3.823 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.789 -8.532 2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 8 29.018 -10.134 2.245 1.00 0.00 H new ATOM 118 N ILE A 9 30.556 -12.540 2.738 1.00 0.00 N ATOM 119 CA ILE A 9 30.434 -13.881 3.296 1.00 0.00 C ATOM 120 C ILE A 9 31.769 -14.616 3.215 1.00 0.00 C ATOM 121 O ILE A 9 31.973 -15.619 3.902 1.00 0.00 O ATOM 122 CB ILE A 9 29.368 -14.669 2.534 1.00 0.00 C ATOM 123 CG1 ILE A 9 29.695 -14.652 1.039 1.00 0.00 C ATOM 124 CG2 ILE A 9 27.997 -14.029 2.761 1.00 0.00 C ATOM 125 CD1 ILE A 9 28.754 -15.605 0.299 1.00 0.00 C ATOM 0 H ILE A 9 30.253 -12.454 1.768 1.00 0.00 H new ATOM 0 HA ILE A 9 30.141 -13.795 4.342 1.00 0.00 H new ATOM 0 HB ILE A 9 29.352 -15.698 2.894 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.590 -13.641 0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.731 -14.950 0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.238 -14.592 2.217 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.763 -14.039 3.825 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.012 -13.000 2.402 1.00 0.00 H new ATOM 0 HD11 ILE A 9 28.987 -15.593 -0.766 1.00 0.00 H new ATOM 0 HD12 ILE A 9 28.881 -16.616 0.687 1.00 0.00 H new ATOM 0 HD13 ILE A 9 27.722 -15.286 0.448 1.00 0.00 H new HETATM 137 N NH2 A 10 32.696 -14.175 2.410 1.00 0.00 N TER 140 NH2 A 10