==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-MAY-12 4ATL . COMPND 2 MOLECULE: RAUCAFFRICINE-O-BETA-D-GLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RAUVOLFIA SERPENTINA; . AUTHOR L.XIA,C.RAJENDRAN,M.RUPPERT,S.PANJIKAR,M.WANG,J.STOECKIGT . 940 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34864.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 695 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 110 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 58 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 313 33.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.1 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 14 0 0 6 2 2 2 1 0 0 4 1 2 2 0 0 2 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 6 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 1 0 4 0 0 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 . 1 2 0 0 0 0 0 0 2 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 12 A N 0 0 196 0, 0.0 2,-0.5 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 -22.0 61.3 29.2 26.0 2 13 A D > - 0 0 79 1,-0.1 3,-1.1 409,-0.0 4,-0.1 -0.888 360.0-157.4-101.4 122.9 64.6 28.3 24.2 3 14 A A G > S+ 0 0 11 -2,-0.5 3,-1.3 1,-0.3 -1,-0.1 0.698 86.4 70.5 -80.4 -18.2 67.3 30.9 24.6 4 15 A T G 3 S+ 0 0 78 1,-0.2 -1,-0.3 404,-0.0 404,-0.0 0.639 98.2 56.0 -68.9 -11.4 69.3 29.9 21.5 5 16 A R G < S+ 0 0 191 -3,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.452 77.4 123.2 -99.8 -6.0 66.4 31.3 19.6 6 17 A I < + 0 0 6 -3,-1.3 2,-0.3 -4,-0.1 405,-0.1 -0.319 34.2 151.6 -66.5 142.7 66.5 34.8 21.2 7 18 A S > - 0 0 25 403,-0.1 3,-2.4 464,-0.1 464,-0.2 -0.951 60.4 -75.9-164.4 167.4 66.8 37.6 18.6 8 19 A R G > S+ 0 0 50 462,-2.9 3,-1.5 1,-0.3 7,-0.1 0.740 119.7 67.4 -47.5 -29.7 66.1 41.3 17.9 9 20 A S G 3 S+ 0 0 104 461,-0.3 -1,-0.3 1,-0.3 4,-0.1 0.449 88.8 63.1 -84.0 3.6 62.5 40.4 17.2 10 21 A D G < S+ 0 0 73 -3,-2.4 -1,-0.3 2,-0.1 -2,-0.2 0.203 102.7 64.5 -97.3 8.5 61.8 39.5 20.9 11 22 A F S < S- 0 0 17 -3,-1.5 403,-0.0 -4,-0.1 2,-0.0 -0.819 96.7 -84.3-129.3 162.8 62.6 43.1 21.8 12 23 A P > - 0 0 48 0, 0.0 3,-2.1 0, 0.0 -2,-0.1 -0.349 42.8-110.7 -68.4 155.3 61.0 46.5 21.2 13 24 A A T 3 S+ 0 0 106 1,-0.3 -5,-0.0 -4,-0.1 -2,-0.0 0.787 117.4 51.5 -53.2 -30.4 62.0 48.3 17.9 14 25 A D T 3 S+ 0 0 95 2,-0.1 2,-0.3 411,-0.0 -1,-0.3 0.227 78.0 128.8 -96.9 13.2 63.9 50.9 19.9 15 26 A F < - 0 0 1 -3,-2.1 2,-0.5 -7,-0.1 410,-0.2 -0.553 53.3-138.7 -74.5 134.5 66.0 48.5 21.9 16 27 A I E -a 425 0A 15 408,-1.7 410,-2.3 -2,-0.3 2,-0.4 -0.829 18.2-171.3-103.8 122.6 69.6 49.3 21.7 17 28 A M E +a 426 0A 0 -2,-0.5 64,-1.3 408,-0.2 63,-0.6 -0.909 22.6 139.4-110.3 143.5 72.1 46.5 21.3 18 29 A G E -ab 427 81A 1 408,-2.0 410,-2.7 -2,-0.4 2,-0.3 -0.941 39.5-121.6-163.8-176.7 75.8 47.1 21.6 19 30 A T E -ab 428 82A 0 62,-1.0 64,-2.8 408,-0.3 2,-0.3 -0.791 28.5-139.4-133.2 174.6 79.3 46.2 22.8 20 31 A G E + b 0 83A 0 408,-1.0 411,-2.5 -2,-0.3 412,-0.5 -0.857 21.8 167.3-144.1 167.5 81.8 47.9 24.9 21 32 A S - 0 0 1 62,-1.3 2,-0.3 -2,-0.3 3,-0.1 -0.919 23.0-134.0-161.5 171.3 85.4 48.9 25.8 22 33 A S > - 0 0 0 -2,-0.3 4,-1.2 62,-0.2 5,-0.4 -0.968 27.6-114.5-138.6 155.1 87.2 51.3 28.1 23 34 A A H >> S+ 0 0 2 -2,-0.3 4,-2.5 1,-0.3 3,-0.8 0.907 111.7 44.5 -59.3 -50.3 90.1 53.5 27.1 24 35 A Y H 34 S+ 0 0 7 105,-0.3 4,-0.3 1,-0.2 -1,-0.3 0.849 111.4 55.8 -66.4 -29.8 92.9 52.0 29.1 25 36 A Q H 34 S+ 0 0 0 -3,-0.3 410,-2.2 1,-0.1 -1,-0.2 0.720 127.5 8.2 -75.3 -21.8 91.9 48.5 28.1 26 37 A I H << S+ 0 0 6 -4,-1.2 37,-2.7 -3,-0.8 35,-0.5 0.587 107.8 77.0-130.9 -23.8 92.0 49.0 24.3 27 38 A E < + 0 0 6 -4,-2.5 37,-2.9 -5,-0.4 38,-0.4 0.950 53.9 174.8 -67.4 -49.9 93.5 52.3 23.2 28 39 A G + 0 0 4 -5,-0.4 31,-0.3 29,-0.4 -1,-0.1 -0.521 44.0 107.8 64.8-146.8 97.2 52.0 23.7 29 40 A G > + 0 0 2 29,-0.4 3,-1.2 -2,-0.2 6,-0.3 0.901 45.1 165.0 36.9 48.6 99.0 55.0 22.4 30 41 A A T 3 S+ 0 0 4 28,-1.6 -1,-0.1 1,-0.3 29,-0.1 0.784 77.7 24.1 -66.6 -26.1 99.5 55.7 26.1 31 42 A R T 3 S+ 0 0 159 27,-0.3 3,-0.3 3,-0.0 -1,-0.3 0.046 108.8 101.9-122.7 22.8 102.2 58.3 25.4 32 43 A D S X S+ 0 0 62 -3,-1.2 3,-2.0 1,-0.2 -4,-0.0 -0.723 77.6 17.2-102.7 157.4 101.0 59.1 21.9 33 44 A G T 3 S- 0 0 15 1,-0.3 72,-0.3 -2,-0.3 -1,-0.2 0.663 130.6 -62.2 59.5 22.0 99.0 62.1 20.8 34 45 A G T 3 S+ 0 0 42 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.483 84.7 161.3 85.9 6.0 99.8 64.0 23.9 35 46 A R < - 0 0 17 -3,-2.0 55,-0.3 -6,-0.3 -1,-0.2 -0.342 28.5-144.2 -62.1 134.4 98.2 61.7 26.4 36 47 A G - 0 0 6 53,-3.6 53,-0.1 1,-0.1 58,-0.1 -0.559 31.5 -84.4 -92.3 165.2 99.4 62.1 30.0 37 48 A P - 0 0 72 0, 0.0 97,-2.6 0, 0.0 98,-0.5 -0.338 36.0-152.0 -74.8 152.1 99.7 59.2 32.4 38 49 A S B >> -J 133 0B 0 95,-0.3 4,-2.2 96,-0.1 3,-0.7 -0.736 36.9-100.4-108.6 168.9 96.9 57.6 34.5 39 50 A I H 3> S+ 0 0 3 93,-2.9 4,-2.3 -2,-0.3 92,-0.1 0.744 124.5 58.8 -60.0 -20.5 97.2 55.8 37.8 40 51 A W H 3> S+ 0 0 0 92,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.844 102.1 50.3 -78.4 -34.7 97.0 52.6 35.8 41 52 A D H <> S+ 0 0 5 -3,-0.7 4,-1.9 2,-0.2 5,-0.3 0.958 115.6 45.7 -59.3 -49.3 100.0 53.4 33.6 42 53 A T H X S+ 0 0 16 -4,-2.2 4,-2.7 1,-0.2 5,-0.4 0.913 113.6 47.1 -64.4 -42.3 101.8 54.1 36.9 43 54 A F H X S+ 0 0 8 -4,-2.3 4,-2.4 1,-0.2 7,-0.2 0.962 114.8 45.2 -63.8 -52.5 100.5 50.9 38.6 44 55 A T H < S+ 0 0 1 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.737 119.8 41.9 -66.5 -26.5 101.3 48.6 35.7 45 56 A H H < S+ 0 0 67 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.842 122.9 34.8 -86.6 -45.4 104.8 50.1 35.2 46 57 A R H < S+ 0 0 165 -4,-2.7 -2,-0.2 -5,-0.3 -3,-0.2 0.726 131.3 30.7 -79.7 -23.1 105.9 50.5 38.9 47 58 A R >< + 0 0 75 -4,-2.4 3,-2.6 -5,-0.4 -1,-0.2 -0.375 62.7 153.9-136.6 54.3 104.2 47.4 40.1 48 59 A P G > + 0 0 10 0, 0.0 3,-1.5 0, 0.0 6,-0.4 0.707 68.9 75.4 -62.6 -14.7 104.2 44.9 37.2 49 60 A D G 3 S+ 0 0 89 814,-0.4 4,-0.1 1,-0.2 814,-0.1 0.721 87.6 61.5 -62.9 -17.6 104.1 42.2 39.9 50 61 A M G < S+ 0 0 25 -3,-2.6 2,-0.4 -7,-0.2 -1,-0.2 0.398 95.6 73.2 -87.6 -2.3 100.4 43.1 40.4 51 62 A I S X S- 0 0 5 -3,-1.5 3,-2.9 -4,-0.1 2,-0.3 -0.973 92.4-113.7-118.0 127.3 99.6 42.2 36.8 52 63 A R T 3 S+ 0 0 175 386,-2.6 3,-0.5 -2,-0.4 389,-0.3 -0.463 110.2 7.4 -61.2 116.1 99.4 38.5 35.5 53 64 A G T 3 S- 0 0 46 -2,-0.3 -1,-0.3 1,-0.2 -4,-0.1 0.525 114.2 -98.1 81.2 9.4 102.4 38.4 33.1 54 65 A G S < S+ 0 0 7 -3,-2.9 -1,-0.2 -6,-0.4 -2,-0.1 0.719 77.6 148.4 57.5 26.1 103.6 41.9 34.2 55 66 A T - 0 0 25 -3,-0.5 2,-0.2 -7,-0.1 -1,-0.1 -0.186 26.0-168.7 -86.8 176.7 101.9 43.6 31.2 56 67 A N > - 0 0 5 870,-0.1 4,-0.5 4,-0.0 3,-0.4 -0.878 36.7 -96.1-149.3-175.7 100.3 47.0 30.8 57 68 A G T 4 S+ 0 0 1 -2,-0.2 -29,-0.4 1,-0.2 -27,-0.2 0.008 75.8 118.4 -99.1 26.8 98.2 49.2 28.4 58 69 A D T 4 S- 0 0 4 1,-0.1 -28,-1.6 -29,-0.1 -29,-0.4 0.910 106.1 -0.4 -53.9 -41.7 101.0 51.0 26.6 59 70 A V T >4 S+ 0 0 8 867,-0.6 3,-2.8 -3,-0.4 5,-0.3 0.646 87.1 167.7-118.9 -27.8 99.8 49.4 23.4 60 71 A A T 3< S- 0 0 3 -4,-0.5 -34,-0.2 866,-0.3 -33,-0.1 -0.289 81.2 -33.5 46.0-122.4 96.8 47.3 24.7 61 72 A V T 3 S- 0 0 0 -35,-0.5 -1,-0.3 -4,-0.1 -34,-0.1 0.147 86.3-117.8-113.7 17.0 95.0 46.4 21.4 62 73 A D X> + 0 0 26 -3,-2.8 4,-2.8 1,-0.1 3,-0.9 0.702 58.8 153.2 65.0 24.5 95.9 49.6 19.8 63 74 A S T 34 + 0 0 1 -37,-2.7 4,-0.5 1,-0.2 -36,-0.2 0.620 67.7 73.8 -56.9 -9.6 92.5 51.1 19.1 64 75 A Y T 34 S+ 0 0 23 -37,-2.9 3,-0.2 -38,-0.4 -1,-0.2 0.966 114.8 19.4 -68.0 -47.0 94.2 54.4 19.3 65 76 A H T <4 S+ 0 0 99 -3,-0.9 3,-0.4 -38,-0.4 -2,-0.2 0.796 130.0 50.2 -86.2 -29.8 95.7 53.8 15.9 66 77 A L >X + 0 0 51 -4,-2.8 4,-2.1 -39,-0.2 3,-1.0 0.113 67.9 118.3 -98.5 16.2 93.2 51.0 14.7 67 78 A Y H 3> S+ 0 0 34 -4,-0.5 4,-2.6 1,-0.3 -1,-0.2 0.841 73.8 56.9 -57.5 -30.3 90.0 52.9 15.5 68 79 A K H 3> S+ 0 0 154 -3,-0.4 4,-1.8 1,-0.2 -1,-0.3 0.847 106.9 49.6 -69.5 -28.9 89.0 52.8 11.8 69 80 A E H <> S+ 0 0 84 -3,-1.0 4,-2.7 2,-0.2 -2,-0.2 0.911 110.0 49.7 -74.0 -41.0 89.3 49.1 11.9 70 81 A D H X S+ 0 0 3 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.894 110.6 51.3 -62.7 -40.5 87.2 48.9 15.1 71 82 A V H X S+ 0 0 9 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.896 109.9 49.0 -62.4 -40.3 84.6 51.1 13.4 72 83 A N H X S+ 0 0 70 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.930 112.8 47.2 -65.4 -43.9 84.6 48.7 10.3 73 84 A I H X S+ 0 0 22 -4,-2.7 4,-2.9 2,-0.2 -2,-0.2 0.920 111.7 51.0 -61.0 -43.0 84.2 45.7 12.6 74 85 A L H X>S+ 0 0 3 -4,-2.8 4,-1.5 1,-0.2 5,-0.5 0.903 111.4 48.7 -61.1 -39.1 81.4 47.5 14.5 75 86 A K H <5S+ 0 0 87 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.901 112.7 46.1 -66.2 -45.8 79.7 48.3 11.1 76 87 A N H <5S+ 0 0 90 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.899 107.1 59.8 -63.7 -40.2 80.0 44.6 10.0 77 88 A L H <5S- 0 0 7 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.861 95.4-150.3 -54.5 -39.6 78.7 43.5 13.4 78 89 A G T <5 + 0 0 15 -4,-1.5 -3,-0.1 1,-0.2 -1,-0.1 0.478 41.6 142.3 84.1 2.9 75.5 45.5 12.7 79 90 A L < - 0 0 8 -5,-0.5 -1,-0.2 1,-0.1 -61,-0.1 -0.353 55.0-121.5 -76.7 159.3 74.7 46.4 16.3 80 91 A D S S+ 0 0 46 -63,-0.6 42,-2.9 391,-0.2 2,-0.3 0.637 78.9 22.9 -72.1 -23.7 73.2 49.9 17.2 81 92 A A E -bc 18 122A 1 -64,-1.3 -62,-1.0 40,-0.3 2,-0.4 -0.975 52.1-148.3-153.7 154.3 75.6 51.3 19.7 82 93 A Y E -bc 19 123A 3 40,-2.5 42,-2.7 -2,-0.3 2,-0.6 -0.986 13.4-153.7-137.7 124.0 79.1 51.3 21.0 83 94 A R E +bc 20 124A 1 -64,-2.8 -62,-1.3 -2,-0.4 2,-0.3 -0.844 30.8 149.7 -98.0 121.5 80.0 52.0 24.7 84 95 A F E - c 0 125A 6 40,-2.5 42,-2.2 -2,-0.6 2,-0.3 -0.936 34.6-125.7-144.5 169.0 83.5 53.4 25.2 85 96 A S E - c 0 126A 2 -2,-0.3 2,-0.4 40,-0.2 42,-0.2 -0.830 15.7-123.2-118.8 159.9 85.2 55.7 27.6 86 97 A I - 0 0 0 40,-2.6 2,-1.0 -2,-0.3 43,-0.3 -0.797 26.4-125.3 -97.3 134.5 87.2 58.8 27.3 87 98 A S >> - 0 0 0 -2,-0.4 3,-1.8 1,-0.2 4,-1.4 -0.767 14.6-153.4 -83.9 107.1 90.6 58.8 28.8 88 99 A W H 3> S+ 0 0 0 -2,-1.0 4,-2.1 39,-0.4 7,-0.3 0.856 95.5 50.1 -40.3 -48.0 90.7 61.8 31.2 89 100 A S H 34 S+ 0 0 0 42,-0.5 -53,-3.6 1,-0.2 -1,-0.3 0.596 104.1 61.0 -81.3 -2.9 94.5 62.1 30.8 90 101 A R H <4 S+ 0 0 0 -3,-1.8 15,-0.3 -55,-0.3 -1,-0.2 0.910 115.4 29.8 -77.5 -48.3 94.3 61.9 27.0 91 102 A V H < S+ 0 0 0 -4,-1.4 11,-2.7 1,-0.3 -2,-0.2 0.724 138.1 27.6 -83.1 -26.1 92.2 65.1 26.7 92 103 A L S >< S- 0 0 1 -4,-2.1 3,-2.7 -5,-0.3 -1,-0.3 -0.777 70.5-171.2-133.5 89.1 93.7 66.7 29.8 93 104 A P T 3 S+ 0 0 34 0, 0.0 42,-0.4 0, 0.0 41,-0.1 0.831 90.1 39.9 -57.0 -31.0 97.2 65.4 30.3 94 105 A G T 3 S- 0 0 15 6,-0.4 2,-1.5 2,-0.3 4,-0.1 0.298 107.4-124.3 -98.0 6.4 97.4 67.0 33.7 95 106 A G S < S+ 0 0 0 -3,-2.7 2,-0.2 -7,-0.3 60,-0.1 -0.107 88.2 66.7 80.3 -46.2 93.9 66.3 34.8 96 107 A R S > S- 0 0 81 -2,-1.5 3,-2.0 1,-0.1 -2,-0.3 -0.720 97.0-105.3-104.1 166.0 93.0 69.9 35.5 97 108 A L G > S+ 0 0 77 1,-0.3 3,-2.5 -2,-0.2 -2,-0.1 0.838 115.6 67.5 -53.7 -35.5 92.8 72.7 32.9 98 109 A S G 3 S+ 0 0 89 1,-0.3 -1,-0.3 -4,-0.1 3,-0.1 0.720 90.1 62.6 -65.5 -19.7 96.1 74.2 34.1 99 110 A G G < S- 0 0 40 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.380 120.4-101.1 -82.8 5.1 97.9 71.1 32.7 100 111 A G < - 0 0 34 -3,-2.5 2,-0.6 -4,-0.1 -6,-0.4 0.257 25.7 -93.7 91.8 149.9 96.7 72.1 29.2 101 112 A V - 0 0 62 -9,-0.2 2,-1.1 -8,-0.1 -9,-0.2 -0.863 36.0-136.5 -99.7 121.5 93.9 71.0 26.9 102 113 A N > - 0 0 23 -11,-2.7 4,-2.2 -2,-0.6 3,-0.3 -0.664 18.1-173.0 -89.0 98.3 95.1 68.3 24.4 103 114 A K H > S+ 0 0 136 -2,-1.1 4,-2.5 1,-0.2 -1,-0.2 0.891 85.1 53.1 -55.0 -40.2 93.7 69.2 20.9 104 115 A E H > S+ 0 0 119 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.880 107.9 51.1 -66.7 -35.6 95.0 65.9 19.4 105 116 A G H > S+ 0 0 0 -15,-0.3 4,-1.8 -3,-0.3 -1,-0.2 0.929 111.0 47.7 -64.7 -45.5 93.3 63.8 22.1 106 117 A I H X S+ 0 0 4 -4,-2.2 4,-2.9 1,-0.2 -2,-0.2 0.921 109.3 55.8 -56.6 -41.5 90.0 65.6 21.5 107 118 A N H X S+ 0 0 80 -4,-2.5 4,-2.9 -5,-0.2 -2,-0.2 0.908 102.9 54.2 -64.8 -37.4 90.6 65.0 17.8 108 119 A Y H X S+ 0 0 12 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.966 110.2 45.3 -58.8 -53.7 90.9 61.3 18.3 109 120 A Y H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.912 112.4 52.6 -59.3 -38.3 87.5 61.1 20.1 110 121 A N H X S+ 0 0 29 -4,-2.9 4,-3.1 1,-0.2 5,-0.2 0.932 110.1 48.4 -58.7 -42.0 86.0 63.3 17.4 111 122 A N H X S+ 0 0 53 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.924 113.4 46.8 -66.5 -41.1 87.4 60.9 14.7 112 123 A L H X S+ 0 0 8 -4,-2.8 4,-3.1 2,-0.2 -2,-0.2 0.970 115.0 45.9 -61.8 -54.8 86.0 57.9 16.6 113 124 A I H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.892 114.1 47.9 -53.5 -51.2 82.6 59.6 17.1 114 125 A D H X S+ 0 0 76 -4,-3.1 4,-2.4 -5,-0.2 -1,-0.2 0.907 112.4 49.9 -55.6 -44.6 82.4 60.7 13.5 115 126 A G H X S+ 0 0 18 -4,-2.5 4,-1.1 -5,-0.2 -2,-0.2 0.957 111.9 48.1 -58.6 -52.6 83.4 57.2 12.3 116 127 A L H ><>S+ 0 0 0 -4,-3.1 5,-2.5 1,-0.2 3,-0.6 0.922 115.0 45.4 -52.6 -47.6 80.8 55.6 14.5 117 128 A L H ><5S+ 0 0 69 -4,-2.8 3,-1.8 1,-0.3 -1,-0.2 0.838 105.5 57.6 -70.3 -34.1 78.1 58.1 13.3 118 129 A A H 3<5S+ 0 0 87 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.737 111.1 47.5 -71.0 -19.5 78.9 57.8 9.6 119 130 A N T <<5S- 0 0 64 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.114 121.2-106.1-105.1 19.5 78.3 54.1 10.1 120 131 A G T < 5S+ 0 0 63 -3,-1.8 2,-0.5 1,-0.2 -3,-0.2 0.782 74.5 136.7 63.7 33.4 74.9 54.4 12.0 121 132 A I < - 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