==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 04-MAY-99 1QGQ . COMPND 2 MOLECULE: PROTEIN (SPORE COAT POLYSACCHARIDE BIOSYNTHESIS P . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR S.J.CHARNOCK . 238 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11616.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 18 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 26.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 1 1 0 2 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 A P 0 0 53 0, 0.0 89,-0.6 0, 0.0 30,-0.2 0.000 360.0 360.0 360.0 153.8 -2.4 34.1 35.0 2 3 A K + 0 0 45 28,-0.8 89,-2.5 87,-0.2 88,-0.9 0.894 360.0 39.2 -68.1 -46.2 -3.6 32.1 38.0 3 4 A V E -ab 31 91A 0 27,-1.7 29,-2.0 86,-0.2 2,-0.5 -0.919 60.7-159.2-114.2 143.8 -0.9 29.4 37.5 4 5 A S E -ab 32 92A 0 87,-2.8 89,-2.2 -2,-0.4 2,-0.5 -0.976 13.4-163.6-113.9 118.2 2.8 29.5 36.6 5 6 A V E -ab 33 93A 0 27,-2.9 29,-2.9 -2,-0.5 2,-0.6 -0.881 4.9-159.7 -99.5 126.6 4.0 26.1 35.3 6 7 A I E -ab 34 94A 1 87,-2.5 89,-2.3 -2,-0.5 2,-0.4 -0.941 10.5-177.0-111.5 110.8 7.8 25.9 35.2 7 8 A M E -ab 35 95A 0 27,-3.0 29,-3.1 -2,-0.6 2,-0.4 -0.871 12.0-154.4-106.9 139.4 9.3 23.3 32.9 8 9 A T E -ab 36 96A 14 87,-1.3 89,-0.9 -2,-0.4 2,-0.4 -0.903 14.5-168.3-108.5 139.2 13.1 22.5 32.7 9 10 A S E +a 37 0A 3 27,-2.3 29,-2.6 -2,-0.4 2,-0.2 -0.996 18.2 159.0-131.5 135.2 14.4 21.0 29.4 10 11 A Y S S- 0 0 99 -2,-0.4 -2,-0.0 27,-0.2 27,-0.0 -0.685 71.0 -41.9-157.9 101.3 17.8 19.4 28.5 11 12 A N S S+ 0 0 59 -2,-0.2 3,-0.2 1,-0.1 2,-0.1 0.763 83.7 128.3 54.2 42.2 18.2 17.1 25.5 12 13 A K >> + 0 0 69 1,-0.1 4,-2.5 2,-0.0 3,-2.1 -0.436 20.0 156.7-119.2 60.1 15.2 14.9 25.7 13 14 A S T 34 + 0 0 19 1,-0.3 4,-0.4 2,-0.2 -1,-0.1 0.804 69.5 55.8 -59.2 -26.8 14.1 15.3 22.1 14 15 A D T 34 S+ 0 0 142 1,-0.2 -1,-0.3 -3,-0.2 4,-0.1 0.525 120.7 28.2 -81.3 -10.1 12.1 12.1 22.0 15 16 A Y T X> S+ 0 0 82 -3,-2.1 4,-1.6 2,-0.1 3,-0.5 0.651 96.3 82.3-119.6 -28.1 10.0 13.0 25.0 16 17 A V H 3X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.801 87.5 56.1 -62.6 -31.8 9.6 16.8 25.2 17 18 A A H 3> S+ 0 0 34 -4,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.918 107.7 49.4 -65.1 -39.3 6.8 17.3 22.7 18 19 A K H <> S+ 0 0 128 -3,-0.5 4,-1.8 2,-0.2 -1,-0.2 0.884 112.9 48.8 -65.7 -39.2 4.5 14.9 24.6 19 20 A S H X S+ 0 0 1 -4,-1.6 4,-1.2 78,-0.3 82,-0.4 0.959 114.7 42.4 -63.4 -54.6 5.3 16.8 27.9 20 21 A I H >X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 3,-0.9 0.948 113.5 52.3 -61.7 -44.7 4.7 20.2 26.4 21 22 A S H 3X S+ 0 0 54 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.858 104.4 57.6 -56.0 -38.5 1.5 19.1 24.6 22 23 A S H 3< S+ 0 0 9 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.815 111.1 42.7 -64.0 -30.6 0.1 17.6 27.8 23 24 A I H X< S+ 0 0 1 -4,-1.2 3,-1.7 -3,-0.9 -2,-0.2 0.902 111.9 52.0 -80.2 -46.2 0.4 21.0 29.5 24 25 A L H 3< S+ 0 0 25 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.795 108.7 52.2 -63.9 -28.3 -1.0 23.1 26.6 25 26 A S T 3< S+ 0 0 80 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.372 79.7 136.8 -89.0 11.8 -4.1 20.8 26.3 26 27 A Q < - 0 0 8 -3,-1.7 78,-0.2 1,-0.1 -3,-0.1 -0.201 60.9-131.1 -56.8 142.4 -5.0 21.1 30.1 27 28 A T S S+ 0 0 80 76,-2.2 2,-0.7 1,-0.1 -1,-0.1 0.721 102.6 63.8 -67.2 -23.0 -8.7 21.7 30.8 28 29 A F + 0 0 38 75,-0.4 78,-0.1 1,-0.1 -2,-0.1 -0.934 69.0 175.6 -96.5 111.0 -7.7 24.6 33.1 29 30 A S + 0 0 74 -2,-0.7 2,-1.9 1,-0.1 -1,-0.1 0.505 43.3 103.6-101.8 -2.8 -6.1 27.0 30.6 30 31 A D + 0 0 84 -29,-0.0 -27,-1.7 2,-0.0 -28,-0.8 -0.443 60.7 102.6 -82.4 71.3 -5.3 30.1 32.7 31 32 A F E -a 3 0A 7 -2,-1.9 2,-0.4 -29,-0.2 -27,-0.2 -0.903 63.0-132.8-140.0 166.4 -1.5 29.6 33.0 32 33 A E E -a 4 0A 12 -29,-2.0 -27,-2.9 -2,-0.3 2,-0.6 -0.954 23.6-148.3-114.0 138.9 1.8 30.8 31.7 33 34 A L E -ac 5 57A 0 23,-2.7 25,-3.0 -2,-0.4 2,-0.5 -0.946 4.4-158.3-111.0 112.0 4.3 28.0 30.8 34 35 A F E -ac 6 58A 0 -29,-2.9 -27,-3.0 -2,-0.6 2,-0.7 -0.784 2.5-163.9 -82.6 124.4 8.0 28.7 31.3 35 36 A I E -ac 7 59A 0 23,-2.4 25,-2.3 -2,-0.5 2,-1.0 -0.952 7.2-169.8-108.6 100.8 10.1 26.4 29.1 36 37 A M E -ac 8 60A 1 -29,-3.1 -27,-2.3 -2,-0.7 2,-0.4 -0.842 5.1-169.2 -96.1 95.1 13.6 26.8 30.6 37 38 A D E -ac 9 61A 0 23,-2.8 25,-2.4 -2,-1.0 -27,-0.2 -0.733 18.3-146.2 -87.1 132.7 15.9 25.1 28.1 38 39 A D - 0 0 6 -29,-2.6 23,-0.1 -2,-0.4 -1,-0.1 -0.133 64.3 -73.9 -93.4 42.1 19.4 24.5 29.4 39 40 A N S S- 0 0 48 1,-0.1 -1,-0.1 -2,-0.1 -29,-0.1 0.953 72.6-171.8 68.9 56.7 21.0 25.0 25.9 40 41 A S - 0 0 8 1,-0.2 -1,-0.1 -31,-0.1 -3,-0.0 -0.198 26.2 -84.2 -71.1 167.3 20.0 21.7 24.4 41 42 A N > - 0 0 73 1,-0.1 4,-2.3 4,-0.0 3,-0.3 -0.088 46.2 -95.0 -69.1 168.3 21.1 20.2 21.0 42 43 A E H > S+ 0 0 148 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.892 120.8 55.9 -56.2 -43.7 19.6 21.1 17.7 43 44 A E H > S+ 0 0 110 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.904 110.5 45.4 -58.9 -44.2 17.2 18.1 17.6 44 45 A T H > S+ 0 0 0 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.921 112.0 50.0 -66.5 -46.1 15.6 19.1 20.9 45 46 A L H X S+ 0 0 29 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.880 109.1 53.4 -61.3 -34.9 15.3 22.8 20.1 46 47 A N H < S+ 0 0 78 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.801 108.0 50.0 -71.7 -33.1 13.6 21.8 16.8 47 48 A V H < S+ 0 0 42 -4,-1.5 4,-0.3 -5,-0.2 -1,-0.2 0.883 115.3 43.9 -65.9 -42.2 11.0 19.7 18.6 48 49 A I H >X S+ 0 0 2 -4,-2.3 3,-1.7 1,-0.2 4,-0.7 0.878 94.6 83.6 -69.2 -34.2 10.3 22.5 21.0 49 50 A R G >< S+ 0 0 138 -4,-2.2 3,-1.3 1,-0.3 4,-0.3 0.780 84.4 52.1 -44.6 -50.7 10.2 25.3 18.3 50 51 A P G >4 S+ 0 0 77 0, 0.0 3,-1.6 0, 0.0 -1,-0.3 0.849 101.5 63.0 -61.3 -28.9 6.6 25.0 17.1 51 52 A F G X4 S+ 0 0 37 -3,-1.7 3,-1.9 -4,-0.3 6,-0.2 0.756 84.3 76.1 -70.1 -18.1 5.2 25.2 20.7 52 53 A L G << S+ 0 0 64 -3,-1.3 -1,-0.3 -4,-0.7 5,-0.1 0.722 80.8 71.4 -65.9 -15.3 6.6 28.7 21.0 53 54 A N G < S+ 0 0 146 -3,-1.6 2,-0.4 -4,-0.3 -1,-0.3 0.645 74.0 97.2 -75.0 -9.4 3.7 29.9 18.8 54 55 A D S X S- 0 0 43 -3,-1.9 3,-1.9 -4,-0.2 -30,-0.0 -0.677 77.6-138.7 -78.4 124.9 1.3 29.2 21.8 55 56 A N T 3 S+ 0 0 158 -2,-0.4 -1,-0.1 1,-0.3 -3,-0.1 0.586 97.5 60.7 -65.7 -13.2 0.9 32.7 23.5 56 57 A R T 3 S+ 0 0 49 -24,-0.1 -23,-2.7 2,-0.0 2,-0.4 0.522 83.4 100.0 -87.9 -9.5 1.1 31.3 27.0 57 58 A V E < -c 33 0A 19 -3,-1.9 2,-0.6 -6,-0.2 -23,-0.2 -0.672 50.7-169.2 -84.6 134.5 4.7 29.9 26.5 58 59 A R E -c 34 0A 62 -25,-3.0 -23,-2.4 -2,-0.4 2,-0.4 -0.965 15.5-162.8-120.4 99.1 7.6 31.9 27.8 59 60 A F E +c 35 0A 57 -2,-0.6 2,-0.4 -25,-0.2 -23,-0.2 -0.775 13.2 175.3 -95.6 127.2 10.8 30.3 26.4 60 61 A Y E -c 36 0A 85 -25,-2.3 -23,-2.8 -2,-0.4 2,-0.5 -1.000 10.3-163.9-128.9 131.7 14.2 31.0 27.8 61 62 A Q E -c 37 0A 87 -2,-0.4 -23,-0.2 -25,-0.2 -25,-0.1 -0.975 13.9-140.0-118.5 127.3 17.4 29.3 26.7 62 63 A S - 0 0 18 -25,-2.4 -23,-0.0 -2,-0.5 -25,-0.0 -0.215 12.2-132.2 -75.8 178.9 20.6 29.4 28.8 63 64 A D + 0 0 146 -25,-0.0 -1,-0.1 -24,-0.0 -25,-0.1 0.225 54.8 144.7-109.2 7.8 24.1 29.9 27.5 64 65 A I + 0 0 25 5,-0.1 2,-0.3 6,-0.0 -2,-0.0 -0.177 18.3 165.0 -53.3 130.7 25.5 26.9 29.5 65 66 A S + 0 0 85 1,-0.1 4,-0.4 0, 0.0 3,-0.1 -0.918 34.3 10.9-153.9 126.7 28.2 24.9 27.8 66 67 A G S > S- 0 0 39 -2,-0.3 4,-2.6 1,-0.1 5,-0.2 0.007 85.9 -70.2 96.7 161.6 30.8 22.3 28.9 67 68 A V H > S+ 0 0 35 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.841 124.6 55.1 -64.5 -37.3 31.5 20.3 32.1 68 69 A K H >> S+ 0 0 156 1,-0.2 4,-0.8 2,-0.2 3,-0.5 0.967 115.0 38.4 -60.1 -52.5 32.7 23.2 34.3 69 70 A E H >> S+ 0 0 88 -4,-0.4 3,-0.6 1,-0.2 4,-0.5 0.905 114.1 55.7 -65.3 -36.1 29.5 25.2 33.7 70 71 A R H 3< S+ 0 0 22 -4,-2.6 5,-0.4 1,-0.2 -1,-0.2 0.712 115.9 37.4 -68.2 -24.8 27.2 22.1 33.8 71 72 A T H << S+ 0 0 17 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.411 90.3 87.8-108.9 3.0 28.6 21.1 37.2 72 73 A E H << S+ 0 0 119 -4,-0.8 2,-0.3 -3,-0.6 -2,-0.1 0.838 104.8 5.8 -66.8 -34.6 29.0 24.5 38.9 73 74 A K S < S- 0 0 87 -4,-0.5 2,-0.8 107,-0.2 107,-0.2 -0.967 90.1 -88.2-141.9 164.3 25.4 24.4 40.2 74 75 A T > - 0 0 0 105,-2.8 4,-2.1 -2,-0.3 3,-0.3 -0.673 50.3-151.6 -75.0 107.3 22.4 22.0 40.2 75 76 A R H > S+ 0 0 16 -2,-0.8 4,-2.3 -5,-0.4 5,-0.2 0.876 85.3 49.2 -58.6 -43.8 21.2 23.3 36.8 76 77 A Y H > S+ 0 0 45 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.843 110.5 53.0 -68.9 -29.0 17.4 22.7 37.1 77 78 A A H > S+ 0 0 0 -3,-0.3 4,-2.6 2,-0.2 100,-0.3 0.923 109.8 48.7 -69.1 -41.9 17.4 24.4 40.5 78 79 A A H X S+ 0 0 1 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.907 113.9 45.7 -60.9 -41.7 19.1 27.5 38.9 79 80 A L H X S+ 0 0 4 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.902 111.4 51.6 -70.0 -36.7 16.7 27.6 36.0 80 81 A I H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.932 108.6 52.2 -65.4 -39.3 13.7 27.1 38.3 81 82 A N H X S+ 0 0 11 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.890 108.2 51.6 -62.7 -38.0 14.9 30.0 40.4 82 83 A Q H X S+ 0 0 87 -4,-1.7 4,-0.7 1,-0.2 -1,-0.2 0.935 111.7 46.5 -63.5 -45.0 15.2 32.2 37.3 83 84 A A H >X S+ 0 0 0 -4,-2.3 4,-1.0 1,-0.2 3,-0.9 0.878 107.2 57.1 -64.8 -38.6 11.6 31.4 36.3 84 85 A I H >< S+ 0 0 0 -4,-2.7 3,-0.9 1,-0.3 -1,-0.2 0.917 101.9 56.4 -60.1 -41.9 10.3 32.0 39.8 85 86 A E H 3< S+ 0 0 144 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.773 114.6 38.8 -61.2 -26.0 11.7 35.6 39.7 86 87 A M H << S+ 0 0 55 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.489 90.8 121.8 -99.1 -6.9 9.7 36.2 36.5 87 88 A A << - 0 0 15 -4,-1.0 -83,-0.1 -3,-0.9 5,-0.0 -0.365 35.4-179.1 -66.3 139.9 6.5 34.3 37.5 88 89 A E + 0 0 140 -85,-0.1 -1,-0.1 3,-0.1 2,-0.1 0.438 46.8 109.2-109.1 -10.5 3.2 36.1 37.7 89 90 A G - 0 0 4 1,-0.1 -87,-0.2 2,-0.1 -86,-0.2 -0.328 63.4-141.9 -74.5 149.6 1.0 33.3 38.9 90 91 A E S S+ 0 0 94 -88,-0.9 73,-2.7 -89,-0.6 2,-0.4 0.842 94.6 45.4 -70.0 -38.0 -0.6 32.9 42.3 91 92 A Y E S-bD 3 162A 2 -89,-2.5 -87,-2.8 71,-0.2 2,-0.4 -0.927 75.6-154.8-111.3 140.7 0.0 29.2 42.2 92 93 A I E +bD 4 161A 0 69,-3.0 69,-2.4 -2,-0.4 2,-0.3 -0.919 16.8 169.9-114.0 138.6 3.3 27.6 41.2 93 94 A T E -bD 5 160A 0 -89,-2.2 -87,-2.5 -2,-0.4 2,-0.3 -0.968 20.9-131.4-143.6 165.3 3.8 24.1 39.7 94 95 A Y E +b 6 0A 0 65,-0.9 2,-0.3 62,-0.4 -87,-0.2 -0.818 18.7 177.2-124.6 150.5 6.6 22.2 38.1 95 96 A A E -b 7 0A 1 -89,-2.3 -87,-1.3 -2,-0.3 2,-0.3 -0.969 12.0-151.6-144.7 158.0 7.1 20.0 35.0 96 97 A T E > -b 8 0A 20 -2,-0.3 3,-1.2 -89,-0.2 -87,-0.1 -0.877 32.8-107.5-127.6 170.4 10.0 18.2 33.3 97 98 A D T 3 S+ 0 0 2 -89,-0.9 -78,-0.3 -2,-0.3 -77,-0.1 0.523 117.2 42.3 -78.3 -2.5 10.7 17.3 29.7 98 99 A D T 3 S+ 0 0 57 -79,-0.1 114,-0.6 -80,-0.1 2,-0.3 0.131 97.7 85.3-128.4 18.5 10.0 13.6 30.3 99 100 A N E < -E 211 0A 3 -3,-1.2 2,-0.4 112,-0.1 112,-0.2 -0.927 63.1-146.5-117.1 147.1 6.9 13.7 32.5 100 101 A I E -E 210 0A 15 110,-2.9 110,-2.6 -2,-0.3 2,-0.4 -0.940 7.4-138.5-115.4 134.9 3.3 14.0 31.3 101 102 A Y E -E 209 0A 5 -2,-0.4 108,-0.2 -82,-0.4 107,-0.0 -0.706 22.7-123.2 -84.9 143.1 0.4 15.8 32.9 102 103 A M > - 0 0 73 106,-2.6 3,-2.0 -2,-0.4 4,-0.3 -0.471 36.1-103.9 -74.6 151.6 -3.1 14.1 33.0 103 104 A P T 3 S+ 0 0 67 0, 0.0 -76,-2.2 0, 0.0 -75,-0.4 0.752 117.0 40.7 -55.9 -32.7 -5.7 16.4 31.3 104 105 A D T 3> S+ 0 0 64 -78,-0.2 4,-2.5 1,-0.2 5,-0.3 0.229 82.0 109.0 -99.9 14.4 -7.4 17.5 34.5 105 106 A R H <> S+ 0 0 0 -3,-2.0 4,-2.2 1,-0.2 5,-0.2 0.942 82.4 40.6 -57.0 -54.3 -4.3 18.0 36.6 106 107 A L H > S+ 0 0 0 -4,-0.3 4,-2.9 -3,-0.2 5,-0.3 0.916 114.5 52.7 -64.4 -40.8 -4.3 21.8 36.8 107 108 A L H > S+ 0 0 38 -4,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.952 113.3 43.9 -58.3 -48.5 -8.1 22.1 37.2 108 109 A K H X S+ 0 0 64 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.897 115.9 45.5 -67.9 -38.2 -8.0 19.7 40.2 109 110 A M H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.3 5,-0.2 0.928 113.0 50.2 -71.9 -40.2 -5.0 21.2 41.9 110 111 A V H X S+ 0 0 2 -4,-2.9 4,-2.9 1,-0.2 5,-0.2 0.922 110.7 51.1 -61.2 -40.7 -6.2 24.7 41.4 111 112 A R H X S+ 0 0 154 -4,-2.2 4,-1.9 -5,-0.3 -1,-0.2 0.886 106.7 53.9 -66.2 -35.4 -9.6 23.7 42.9 112 113 A E H X S+ 0 0 41 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.945 113.9 41.1 -64.9 -46.2 -8.0 22.1 45.9 113 114 A L H < S+ 0 0 1 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.865 114.9 50.6 -71.0 -36.0 -6.1 25.3 46.7 114 115 A D H < S+ 0 0 81 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.847 114.8 45.6 -65.7 -33.9 -9.0 27.6 45.9 115 116 A T H < S+ 0 0 93 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.754 115.1 44.2 -82.3 -30.0 -11.3 25.5 48.2 116 117 A H >< - 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