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 150:sc= -0.081 USER MOD Set 1.2: A 7 CGUOE12 : rot 51:sc= 0.0493 USER MOD Single : A 1 GLY N :NH3+ -121:sc= 1.09 (180deg=-2.69!) USER MOD Single : A 3 CGUOE12 : rot 180:sc= 0 USER MOD Single : A 3 CGUOE22 : rot 178:sc= 0.439 USER MOD Single : A 4 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 77:sc= 0.693 USER MOD Single : A 7 CGUOE22 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.991 -2.544 -0.800 1.00 0.00 N ATOM 2 CA GLY A 1 27.885 -2.548 -2.288 1.00 0.00 C ATOM 3 C GLY A 1 27.330 -3.890 -2.754 1.00 0.00 C ATOM 4 O GLY A 1 27.483 -4.905 -2.075 1.00 0.00 O ATOM 0 H1 GLY A 1 27.416 -1.768 -0.413 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.646 -3.451 -0.425 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.984 -2.410 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.235 -1.738 -2.619 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.864 -2.373 -2.734 1.00 0.00 H new ATOM 10 N GLU A 2 26.686 -3.886 -3.916 1.00 0.00 N ATOM 11 CA GLU A 2 26.111 -5.109 -4.464 1.00 0.00 C ATOM 12 C GLU A 2 27.207 -6.125 -4.772 1.00 0.00 C ATOM 13 O GLU A 2 26.955 -7.329 -4.827 1.00 0.00 O ATOM 14 CB GLU A 2 25.333 -4.793 -5.743 1.00 0.00 C ATOM 15 CG GLU A 2 26.220 -3.990 -6.695 1.00 0.00 C ATOM 16 CD GLU A 2 26.223 -2.519 -6.292 1.00 0.00 C ATOM 17 OE1 GLU A 2 25.167 -2.035 -5.825 1.00 0.00 O ATOM 18 OE2 GLU A 2 27.283 -1.869 -6.443 1.00 0.00 O ATOM 0 H GLU A 2 26.550 -3.056 -4.493 1.00 0.00 H new ATOM 0 HA GLU A 2 25.434 -5.534 -3.723 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.010 -5.717 -6.222 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.433 -4.227 -5.503 1.00 0.00 H new ATOM 0 HG2 GLU A 2 27.237 -4.383 -6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 2 25.857 -4.094 -7.718 1.00 0.00 H new HETATM 25 N CGU A 3 28.425 -5.629 -4.973 1.00 0.00 N HETATM 26 CA CGU A 3 29.551 -6.504 -5.277 1.00 0.00 C HETATM 27 C CGU A 3 30.299 -6.876 -4.001 1.00 0.00 C HETATM 28 O CGU A 3 31.004 -7.885 -3.952 1.00 0.00 O HETATM 29 CB CGU A 3 30.509 -5.806 -6.246 1.00 0.00 C HETATM 30 CG CGU A 3 30.798 -4.390 -5.748 1.00 0.00 C HETATM 31 CD1 CGU A 3 32.124 -3.908 -6.330 1.00 0.00 C HETATM 32 CD2 CGU A 3 29.651 -3.466 -6.145 1.00 0.00 C HETATM 33 OE11 CGU A 3 33.179 -4.246 -5.746 1.00 0.00 O HETATM 34 OE12 CGU A 3 32.088 -3.197 -7.361 1.00 0.00 O HETATM 35 OE21 CGU A 3 29.127 -2.761 -5.254 1.00 0.00 O HETATM 36 OE22 CGU A 3 29.290 -3.460 -7.345 1.00 0.00 O HETATM 0 HE22 CGU A 3 28.529 -2.853 -7.455 1.00 0.00 H new HETATM 0 HE12 CGU A 3 33.001 -2.956 -7.624 1.00 0.00 H new HETATM 0 HG CGU A 3 30.879 -4.385 -4.661 1.00 0.00 H new HETATM 0 HB3 CGU A 3 31.438 -6.371 -6.326 1.00 0.00 H new HETATM 0 HB2 CGU A 3 30.071 -5.770 -7.244 1.00 0.00 H new HETATM 0 HA CGU A 3 29.166 -7.413 -5.739 1.00 0.00 H new HETATM 42 N CGU A 4 30.140 -6.055 -2.967 1.00 0.00 N HETATM 43 CA CGU A 4 30.806 -6.308 -1.694 1.00 0.00 C HETATM 44 C CGU A 4 30.075 -7.395 -0.913 1.00 0.00 C HETATM 45 O CGU A 4 30.594 -7.925 0.071 1.00 0.00 O HETATM 46 CB CGU A 4 30.851 -5.024 -0.864 1.00 0.00 C HETATM 47 CG CGU A 4 31.905 -4.078 -1.443 1.00 0.00 C HETATM 48 CD1 CGU A 4 31.664 -2.667 -0.916 1.00 0.00 C HETATM 49 CD2 CGU A 4 33.296 -4.577 -1.069 1.00 0.00 C HETATM 50 OE11 CGU A 4 30.495 -2.219 -0.943 1.00 0.00 O HETATM 51 OE12 CGU A 4 32.649 -2.027 -0.481 1.00 0.00 O HETATM 52 OE21 CGU A 4 34.217 -4.429 -1.905 1.00 0.00 O HETATM 53 OE22 CGU A 4 33.449 -5.107 0.055 1.00 0.00 O HETATM 0 HE22 CGU A 4 34.165 -5.774 0.007 1.00 0.00 H new HETATM 0 HE12 CGU A 4 32.414 -1.079 -0.402 1.00 0.00 H new HETATM 0 HG CGU A 4 31.831 -4.055 -2.530 1.00 0.00 H new HETATM 0 HB3 CGU A 4 29.873 -4.542 -0.867 1.00 0.00 H new HETATM 0 HB2 CGU A 4 31.088 -5.258 0.174 1.00 0.00 H new HETATM 0 HA CGU A 4 31.822 -6.645 -1.898 1.00 0.00 H new ATOM 59 N TYR A 5 28.865 -7.723 -1.359 1.00 0.00 N ATOM 60 CA TYR A 5 28.070 -8.748 -0.694 1.00 0.00 C ATOM 61 C TYR A 5 28.787 -10.096 -0.740 1.00 0.00 C ATOM 62 O TYR A 5 28.872 -10.798 0.268 1.00 0.00 O ATOM 63 CB TYR A 5 26.705 -8.873 -1.373 1.00 0.00 C ATOM 64 CG TYR A 5 25.927 -9.998 -0.735 1.00 0.00 C ATOM 65 CD1 TYR A 5 25.152 -9.754 0.406 1.00 0.00 C ATOM 66 CD2 TYR A 5 25.977 -11.284 -1.284 1.00 0.00 C ATOM 67 CE1 TYR A 5 24.429 -10.796 0.998 1.00 0.00 C ATOM 68 CE2 TYR A 5 25.254 -12.327 -0.692 1.00 0.00 C ATOM 69 CZ TYR A 5 24.480 -12.085 0.448 1.00 0.00 C ATOM 70 OH TYR A 5 23.768 -13.112 1.030 1.00 0.00 O ATOM 0 H TYR A 5 28.418 -7.297 -2.171 1.00 0.00 H new ATOM 0 HA TYR A 5 27.933 -8.456 0.347 1.00 0.00 H new ATOM 0 HB2 TYR A 5 26.154 -7.937 -1.281 1.00 0.00 H new ATOM 0 HB3 TYR A 5 26.833 -9.064 -2.439 1.00 0.00 H new ATOM 0 HD1 TYR A 5 25.112 -8.761 0.829 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.573 -11.472 -2.165 1.00 0.00 H new ATOM 0 HE1 TYR A 5 23.832 -10.607 1.878 1.00 0.00 H new ATOM 0 HE2 TYR A 5 25.294 -13.319 -1.116 1.00 0.00 H new ATOM 0 HH TYR A 5 23.913 -13.938 0.524 1.00 0.00 H new ATOM 80 N SER A 6 29.301 -10.448 -1.914 1.00 0.00 N ATOM 81 CA SER A 6 30.007 -11.713 -2.079 1.00 0.00 C ATOM 82 C SER A 6 31.250 -11.751 -1.194 1.00 0.00 C ATOM 83 O SER A 6 31.685 -12.820 -0.763 1.00 0.00 O ATOM 84 CB SER A 6 30.414 -11.897 -3.540 1.00 0.00 C ATOM 85 OG SER A 6 31.256 -10.821 -3.933 1.00 0.00 O ATOM 0 H SER A 6 29.243 -9.880 -2.759 1.00 0.00 H new ATOM 0 HA SER A 6 29.339 -12.522 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 6 30.934 -12.846 -3.668 1.00 0.00 H new ATOM 0 HB3 SER A 6 29.528 -11.931 -4.175 1.00 0.00 H new ATOM 0 HG SER A 6 32.157 -10.963 -3.575 1.00 0.00 H new HETATM 91 N CGU A 7 31.815 -10.579 -0.926 1.00 0.00 N HETATM 92 CA CGU A 7 33.007 -10.492 -0.091 1.00 0.00 C HETATM 93 C CGU A 7 32.646 -10.662 1.382 1.00 0.00 C HETATM 94 O CGU A 7 33.479 -11.063 2.193 1.00 0.00 O HETATM 95 CB CGU A 7 33.692 -9.136 -0.297 1.00 0.00 C HETATM 96 CG CGU A 7 33.834 -8.860 -1.794 1.00 0.00 C HETATM 97 CD1 CGU A 7 34.522 -7.514 -1.998 1.00 0.00 C HETATM 98 CD2 CGU A 7 34.623 -9.989 -2.447 1.00 0.00 C HETATM 99 OE11 CGU A 7 34.090 -6.766 -2.906 1.00 0.00 O HETATM 100 OE12 CGU A 7 35.482 -7.224 -1.251 1.00 0.00 O HETATM 101 OE21 CGU A 7 33.984 -10.955 -2.920 1.00 0.00 O HETATM 102 OE22 CGU A 7 35.871 -9.893 -2.476 1.00 0.00 O HETATM 0 HE22 CGU A 7 36.250 -10.681 -2.918 1.00 0.00 H new HETATM 0 HE12 CGU A 7 36.124 -7.964 -1.241 1.00 0.00 H new HETATM 0 HG CGU A 7 32.851 -8.816 -2.262 1.00 0.00 H new HETATM 0 HB3 CGU A 7 33.108 -8.346 0.176 1.00 0.00 H new HETATM 0 HB2 CGU A 7 34.673 -9.136 0.179 1.00 0.00 H new HETATM 0 HA CGU A 7 33.688 -11.292 -0.381 1.00 0.00 H new ATOM 108 N ALA A 8 31.398 -10.352 1.717 1.00 0.00 N ATOM 109 CA ALA A 8 30.936 -10.474 3.096 1.00 0.00 C ATOM 110 C ALA A 8 30.980 -11.930 3.547 1.00 0.00 C ATOM 111 O ALA A 8 31.361 -12.228 4.680 1.00 0.00 O ATOM 112 CB ALA A 8 29.507 -9.942 3.216 1.00 0.00 C ATOM 0 H ALA A 8 30.693 -10.017 1.060 1.00 0.00 H new ATOM 0 HA ALA A 8 31.596 -9.888 3.735 1.00 0.00 H new ATOM 0 HB1 ALA A 8 29.169 -10.036 4.248 1.00 0.00 H new ATOM 0 HB2 ALA A 8 29.483 -8.893 2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 8 28.849 -10.517 2.565 1.00 0.00 H new ATOM 118 N ILE A 9 30.585 -12.835 2.656 1.00 0.00 N ATOM 119 CA ILE A 9 30.585 -14.257 2.975 1.00 0.00 C ATOM 120 C ILE A 9 31.991 -14.833 2.855 1.00 0.00 C ATOM 121 O ILE A 9 32.226 -15.987 3.218 1.00 0.00 O ATOM 122 CB ILE A 9 29.642 -15.003 2.030 1.00 0.00 C ATOM 123 CG1 ILE A 9 30.027 -14.696 0.582 1.00 0.00 C ATOM 124 CG2 ILE A 9 28.202 -14.548 2.281 1.00 0.00 C ATOM 125 CD1 ILE A 9 29.236 -15.607 -0.362 1.00 0.00 C ATOM 0 H ILE A 9 30.263 -12.610 1.715 1.00 0.00 H new ATOM 0 HA ILE A 9 30.242 -14.380 4.002 1.00 0.00 H new ATOM 0 HB ILE A 9 29.721 -16.075 2.209 1.00 0.00 H new ATOM 0 HG12 ILE A 9 29.820 -13.650 0.354 1.00 0.00 H new ATOM 0 HG13 ILE A 9 31.097 -14.848 0.439 1.00 0.00 H new ATOM 0 HG21 ILE A 9 27.530 -15.080 1.607 1.00 0.00 H new ATOM 0 HG22 ILE A 9 27.927 -14.764 3.313 1.00 0.00 H new ATOM 0 HG23 ILE A 9 28.123 -13.476 2.101 1.00 0.00 H new ATOM 0 HD11 ILE A 9 29.511 -15.388 -1.394 1.00 0.00 H new ATOM 0 HD12 ILE A 9 29.465 -16.649 -0.139 1.00 0.00 H new ATOM 0 HD13 ILE A 9 28.169 -15.433 -0.226 1.00 0.00 H new HETATM 137 N NH2 A 10 32.948 -14.097 2.360 1.00 0.00 N TER 140 NH2 A 10