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+ -147:sc= 0.0631 (180deg=-0.692) USER MOD Single : A 3 CGUOE12 : rot 44:sc= 0.438! USER MOD Single : A 3 CGUOE22 : rot -130:sc= -2.19! USER MOD Single : A 4 CGUOE12 : rot 180:sc= -0.0588 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 180:sc= 0 USER MOD Single : A 7 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 7 CGUOE22 : rot -46:sc= 0.0347 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.210 -2.128 -2.564 1.00 0.00 N ATOM 2 CA GLY A 1 27.254 -2.626 -1.535 1.00 0.00 C ATOM 3 C GLY A 1 26.804 -4.036 -1.898 1.00 0.00 C ATOM 4 O GLY A 1 27.081 -4.992 -1.174 1.00 0.00 O ATOM 0 H1 GLY A 1 28.910 -1.504 -2.114 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.697 -2.934 -3.005 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.691 -1.597 -3.292 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.727 -2.626 -0.553 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.392 -1.962 -1.473 1.00 0.00 H new ATOM 10 N GLU A 2 26.106 -4.159 -3.022 1.00 0.00 N ATOM 11 CA GLU A 2 25.622 -5.458 -3.471 1.00 0.00 C ATOM 12 C GLU A 2 26.791 -6.385 -3.790 1.00 0.00 C ATOM 13 O GLU A 2 26.748 -7.578 -3.490 1.00 0.00 O ATOM 14 CB GLU A 2 24.749 -5.288 -4.717 1.00 0.00 C ATOM 15 CG GLU A 2 23.458 -4.560 -4.339 1.00 0.00 C ATOM 16 CD GLU A 2 22.639 -4.269 -5.593 1.00 0.00 C ATOM 17 OE1 GLU A 2 23.064 -4.702 -6.688 1.00 0.00 O ATOM 18 OE2 GLU A 2 21.581 -3.611 -5.463 1.00 0.00 O ATOM 0 H GLU A 2 25.864 -3.380 -3.635 1.00 0.00 H new ATOM 0 HA GLU A 2 25.030 -5.901 -2.670 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.288 -4.723 -5.478 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.517 -6.262 -5.148 1.00 0.00 H new ATOM 0 HG2 GLU A 2 22.876 -5.169 -3.647 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.693 -3.629 -3.823 1.00 0.00 H new HETATM 25 N CGU A 3 27.832 -5.827 -4.396 1.00 0.00 N HETATM 26 CA CGU A 3 29.009 -6.613 -4.750 1.00 0.00 C HETATM 27 C CGU A 3 29.817 -6.960 -3.504 1.00 0.00 C HETATM 28 O CGU A 3 30.419 -8.031 -3.424 1.00 0.00 O HETATM 29 CB CGU A 3 29.887 -5.827 -5.728 1.00 0.00 C HETATM 30 CG CGU A 3 29.929 -4.358 -5.309 1.00 0.00 C HETATM 31 CD1 CGU A 3 31.217 -3.721 -5.820 1.00 0.00 C HETATM 32 CD2 CGU A 3 28.701 -3.637 -5.856 1.00 0.00 C HETATM 33 OE11 CGU A 3 32.296 -4.065 -5.285 1.00 0.00 O HETATM 34 OE12 CGU A 3 31.132 -2.886 -6.749 1.00 0.00 O HETATM 35 OE21 CGU A 3 28.687 -2.387 -5.819 1.00 0.00 O HETATM 36 OE22 CGU A 3 27.768 -4.336 -6.317 1.00 0.00 O HETATM 0 HE22 CGU A 3 27.516 -4.002 -7.203 1.00 0.00 H new HETATM 0 HE12 CGU A 3 30.382 -2.279 -6.576 1.00 0.00 H new HETATM 0 HG CGU A 3 29.915 -4.278 -4.222 1.00 0.00 H new HETATM 0 HB3 CGU A 3 30.895 -6.241 -5.742 1.00 0.00 H new HETATM 0 HB2 CGU A 3 29.492 -5.916 -6.740 1.00 0.00 H new HETATM 0 HA CGU A 3 28.677 -7.538 -5.222 1.00 0.00 H new HETATM 42 N CGU A 4 29.824 -6.050 -2.537 1.00 0.00 N HETATM 43 CA CGU A 4 30.562 -6.273 -1.299 1.00 0.00 C HETATM 44 C CGU A 4 30.104 -7.563 -0.626 1.00 0.00 C HETATM 45 O CGU A 4 30.804 -8.115 0.223 1.00 0.00 O HETATM 46 CB CGU A 4 30.348 -5.095 -0.346 1.00 0.00 C HETATM 47 CG CGU A 4 30.885 -3.815 -0.989 1.00 0.00 C HETATM 48 CD1 CGU A 4 30.392 -2.605 -0.199 1.00 0.00 C HETATM 49 CD2 CGU A 4 32.408 -3.864 -1.028 1.00 0.00 C HETATM 50 OE11 CGU A 4 30.631 -1.466 -0.660 1.00 0.00 O HETATM 51 OE12 CGU A 4 29.774 -2.813 0.870 1.00 0.00 O HETATM 52 OE21 CGU A 4 32.962 -4.070 -2.133 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.032 -3.697 0.044 1.00 0.00 O HETATM 0 HE22 CGU A 4 33.995 -3.755 -0.126 1.00 0.00 H new HETATM 0 HE12 CGU A 4 29.519 -1.957 1.272 1.00 0.00 H new HETATM 0 HG CGU A 4 30.520 -3.729 -2.013 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.287 -4.984 -0.120 1.00 0.00 H new HETATM 0 HB2 CGU A 4 30.857 -5.281 0.600 1.00 0.00 H new HETATM 0 HA CGU A 4 31.622 -6.359 -1.540 1.00 0.00 H new ATOM 59 N TYR A 5 28.923 -8.037 -1.011 1.00 0.00 N ATOM 60 CA TYR A 5 28.380 -9.263 -0.439 1.00 0.00 C ATOM 61 C TYR A 5 29.308 -10.441 -0.718 1.00 0.00 C ATOM 62 O TYR A 5 29.626 -11.221 0.180 1.00 0.00 O ATOM 63 CB TYR A 5 26.999 -9.548 -1.029 1.00 0.00 C ATOM 64 CG TYR A 5 26.485 -10.865 -0.497 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.981 -10.943 0.808 1.00 0.00 C ATOM 66 CD2 TYR A 5 26.511 -12.006 -1.306 1.00 0.00 C ATOM 67 CE1 TYR A 5 25.505 -12.163 1.303 1.00 0.00 C ATOM 68 CE2 TYR A 5 26.036 -13.227 -0.811 1.00 0.00 C ATOM 69 CZ TYR A 5 25.532 -13.305 0.494 1.00 0.00 C ATOM 70 OH TYR A 5 25.062 -14.508 0.981 1.00 0.00 O ATOM 0 H TYR A 5 28.328 -7.594 -1.711 1.00 0.00 H new ATOM 0 HA TYR A 5 28.293 -9.131 0.639 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.309 -8.745 -0.770 1.00 0.00 H new ATOM 0 HB3 TYR A 5 27.056 -9.581 -2.117 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.960 -10.062 1.432 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.898 -11.945 -2.313 1.00 0.00 H new ATOM 0 HE1 TYR A 5 25.117 -12.223 2.309 1.00 0.00 H new ATOM 0 HE2 TYR A 5 26.058 -14.108 -1.435 1.00 0.00 H new ATOM 0 HH TYR A 5 25.152 -15.198 0.291 1.00 0.00 H new ATOM 80 N SER A 6 29.738 -10.564 -1.968 1.00 0.00 N ATOM 81 CA SER A 6 30.631 -11.651 -2.357 1.00 0.00 C ATOM 82 C SER A 6 31.932 -11.585 -1.563 1.00 0.00 C ATOM 83 O SER A 6 32.437 -12.604 -1.093 1.00 0.00 O ATOM 84 CB SER A 6 30.937 -11.568 -3.851 1.00 0.00 C ATOM 85 OG SER A 6 31.799 -12.640 -4.212 1.00 0.00 O ATOM 0 H SER A 6 29.486 -9.930 -2.726 1.00 0.00 H new ATOM 0 HA SER A 6 30.135 -12.598 -2.142 1.00 0.00 H new ATOM 0 HB2 SER A 6 30.013 -11.619 -4.427 1.00 0.00 H new ATOM 0 HB3 SER A 6 31.407 -10.613 -4.086 1.00 0.00 H new ATOM 0 HG SER A 6 31.997 -12.592 -5.171 1.00 0.00 H new HETATM 91 N CGU A 7 32.471 -10.378 -1.423 1.00 0.00 N HETATM 92 CA CGU A 7 33.718 -10.190 -0.685 1.00 0.00 C HETATM 93 C CGU A 7 33.459 -10.226 0.818 1.00 0.00 C HETATM 94 O CGU A 7 34.347 -9.928 1.617 1.00 0.00 O HETATM 95 CB CGU A 7 34.351 -8.851 -1.064 1.00 0.00 C HETATM 96 CG CGU A 7 34.604 -8.815 -2.573 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.994 -7.400 -2.987 1.00 0.00 C HETATM 98 CD2 CGU A 7 35.696 -9.817 -2.930 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.157 -6.722 -3.624 1.00 0.00 O HETATM 100 OE12 CGU A 7 36.135 -6.989 -2.672 1.00 0.00 O HETATM 101 OE21 CGU A 7 35.534 -10.522 -3.952 1.00 0.00 O HETATM 102 OE22 CGU A 7 36.699 -9.884 -2.184 1.00 0.00 O HETATM 0 HE22 CGU A 7 37.022 -8.980 -1.988 1.00 0.00 H new HETATM 0 HE12 CGU A 7 36.256 -6.074 -3.002 1.00 0.00 H new HETATM 0 HG CGU A 7 33.698 -9.092 -3.112 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.693 -8.031 -0.775 1.00 0.00 H new HETATM 0 HB2 CGU A 7 35.288 -8.714 -0.524 1.00 0.00 H new HETATM 0 HA CGU A 7 34.400 -11.000 -0.945 1.00 0.00 H new ATOM 108 N ALA A 8 32.237 -10.592 1.196 1.00 0.00 N ATOM 109 CA ALA A 8 31.875 -10.661 2.607 1.00 0.00 C ATOM 110 C ALA A 8 30.753 -11.673 2.822 1.00 0.00 C ATOM 111 O ALA A 8 29.700 -11.340 3.366 1.00 0.00 O ATOM 112 CB ALA A 8 31.422 -9.284 3.097 1.00 0.00 C ATOM 0 H ALA A 8 31.488 -10.843 0.551 1.00 0.00 H new ATOM 0 HA ALA A 8 32.750 -10.979 3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 8 31.153 -9.343 4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 8 32.233 -8.567 2.969 1.00 0.00 H new ATOM 0 HB3 ALA A 8 30.556 -8.959 2.520 1.00 0.00 H new ATOM 118 N ILE A 9 30.987 -12.909 2.395 1.00 0.00 N ATOM 119 CA ILE A 9 29.990 -13.961 2.546 1.00 0.00 C ATOM 120 C ILE A 9 29.871 -14.380 4.008 1.00 0.00 C ATOM 121 O ILE A 9 28.922 -13.996 4.693 1.00 0.00 O ATOM 122 CB ILE A 9 30.375 -15.174 1.697 1.00 0.00 C ATOM 123 CG1 ILE A 9 30.316 -14.795 0.214 1.00 0.00 C ATOM 124 CG2 ILE A 9 29.399 -16.319 1.969 1.00 0.00 C ATOM 125 CD1 ILE A 9 30.983 -15.891 -0.619 1.00 0.00 C ATOM 0 H ILE A 9 31.853 -13.205 1.944 1.00 0.00 H new ATOM 0 HA ILE A 9 29.028 -13.573 2.210 1.00 0.00 H new ATOM 0 HB ILE A 9 31.386 -15.491 1.953 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.280 -14.666 -0.098 1.00 0.00 H new ATOM 0 HG13 ILE A 9 30.819 -13.842 0.051 1.00 0.00 H new ATOM 0 HG21 ILE A 9 29.674 -17.183 1.364 1.00 0.00 H new ATOM 0 HG22 ILE A 9 29.439 -16.588 3.025 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.388 -16.004 1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 9 30.941 -15.622 -1.674 1.00 0.00 H new ATOM 0 HD12 ILE A 9 32.024 -15.998 -0.313 1.00 0.00 H new ATOM 0 HD13 ILE A 9 30.460 -16.835 -0.464 1.00 0.00 H new HETATM 137 N NH2 A 10 30.786 -15.151 4.531 1.00 0.00 N TER 140 NH2 A 10