==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-OCT-11 3U57 . COMPND 2 MOLECULE: RAUCAFFRICINE-O-BETA-D-GLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RAUVOLFIA SERPENTINA; . AUTHOR L.XIA,M.RUPPERT,M.WANG,S.PANJIKAR,H.LIN,C.RAJENDRAN,L.BARLEB . 942 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35599.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 693 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 104 11.0 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 . 48 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 310 32.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 2.3 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 11 0 0 6 2 3 2 0 0 0 4 2 3 1 0 2 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 7 3 0 0 0 1 1 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 0 174 0, 0.0 2,-0.4 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 61.4 9.3 30.9 25.1 2 13 A D > - 0 0 92 1,-0.1 3,-2.7 409,-0.0 4,-0.4 -0.960 360.0-144.9-136.4 119.8 12.9 29.9 24.4 3 14 A A G > S+ 0 0 9 -2,-0.4 3,-2.3 1,-0.3 -1,-0.1 0.852 100.0 61.9 -45.7 -48.5 16.1 32.0 25.0 4 15 A T G 3 S+ 0 0 78 1,-0.3 -1,-0.3 404,-0.0 403,-0.0 0.589 105.0 51.0 -57.3 -9.2 17.9 30.6 21.9 5 16 A R G < S+ 0 0 177 -3,-2.7 -1,-0.3 402,-0.1 -2,-0.2 0.476 80.0 125.3-106.4 -7.9 15.0 32.1 19.9 6 17 A I < + 0 0 8 -3,-2.3 2,-0.3 -4,-0.4 405,-0.1 -0.207 33.6 156.3 -53.8 140.6 15.2 35.6 21.3 7 18 A S > - 0 0 29 464,-0.1 3,-1.9 462,-0.0 464,-0.2 -0.942 57.3 -79.7-159.4 176.8 15.6 38.3 18.7 8 19 A R G > S+ 0 0 42 462,-2.8 3,-1.4 -2,-0.3 7,-0.1 0.756 117.8 67.4 -58.7 -24.3 15.0 42.0 18.0 9 20 A S G 3 S+ 0 0 104 1,-0.3 -1,-0.3 461,-0.3 4,-0.1 0.655 85.6 69.0 -81.1 -10.9 11.4 41.4 17.3 10 21 A D G < S+ 0 0 73 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.1 0.318 96.4 68.6 -78.0 7.8 10.6 40.5 20.9 11 22 A F S < S- 0 0 17 -3,-1.4 4,-0.0 -4,-0.1 403,-0.0 -0.908 94.4 -88.8-130.7 157.7 11.2 44.1 22.0 12 23 A P > - 0 0 56 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.210 44.6-113.7 -57.8 155.1 9.6 47.5 21.5 13 24 A A T 3 S+ 0 0 106 1,-0.3 -2,-0.0 -4,-0.1 -5,-0.0 0.792 114.3 54.9 -68.0 -27.4 10.9 49.3 18.4 14 25 A D T 3 S+ 0 0 91 2,-0.1 -1,-0.3 411,-0.0 2,-0.1 0.304 80.0 122.1 -86.1 8.9 12.6 52.0 20.3 15 26 A F < - 0 0 3 -3,-1.6 2,-0.5 -7,-0.1 410,-0.2 -0.493 57.2-137.2 -75.0 147.1 14.6 49.5 22.3 16 27 A I E -a 425 0A 21 408,-1.7 410,-2.2 -2,-0.1 2,-0.4 -0.904 17.0-168.1-118.3 127.1 18.4 50.0 21.9 17 28 A M E +a 426 0A 0 -2,-0.5 63,-2.1 408,-0.2 64,-1.6 -0.946 26.5 129.9-111.1 135.8 21.1 47.4 21.4 18 29 A G E -ab 427 81A 0 408,-2.1 410,-2.9 -2,-0.4 2,-0.2 -0.854 39.4-120.6-156.8-161.5 24.8 48.0 21.7 19 30 A T E -ab 428 82A 0 62,-1.0 64,-2.9 408,-0.3 2,-0.3 -0.786 25.3-149.5-144.7-179.7 28.3 47.3 23.0 20 31 A G E + b 0 83A 0 408,-0.6 411,-2.4 -2,-0.2 410,-0.5 -0.968 17.6 178.3-159.8 164.9 31.0 49.1 25.0 21 32 A S - 0 0 2 62,-1.7 2,-0.3 -2,-0.3 64,-0.1 -0.941 23.9-129.0-157.1 164.8 34.6 49.9 26.0 22 33 A S > - 0 0 2 -2,-0.3 4,-1.3 62,-0.2 3,-0.4 -0.952 29.1-114.7-122.1 155.9 36.4 52.2 28.4 23 34 A A H > S+ 0 0 2 -2,-0.3 4,-2.4 1,-0.3 3,-0.4 0.878 110.6 45.3 -56.4 -49.9 39.3 54.5 27.3 24 35 A Y H 4 S+ 0 0 8 105,-0.2 4,-0.3 1,-0.2 -1,-0.3 0.843 109.3 56.4 -69.2 -28.9 42.2 53.0 29.2 25 36 A Q H 4 S+ 0 0 2 -3,-0.4 410,-2.0 1,-0.1 -1,-0.2 0.795 126.6 13.1 -74.0 -23.9 41.2 49.3 28.3 26 37 A I H < S+ 0 0 10 -4,-1.3 37,-2.8 -3,-0.4 38,-0.4 0.642 108.2 74.6-122.7 -26.0 41.3 49.9 24.5 27 38 A E < + 0 0 8 -4,-2.4 37,-2.6 -5,-0.3 38,-0.4 0.935 51.3 173.1 -62.3 -50.5 43.0 53.2 23.5 28 39 A G + 0 0 5 29,-0.4 31,-0.3 -5,-0.3 -1,-0.1 -0.507 44.4 107.3 57.1-142.1 46.8 52.9 23.9 29 40 A G > + 0 0 3 29,-0.3 3,-1.5 -2,-0.1 6,-0.2 0.890 45.9 164.3 32.8 47.5 48.5 56.0 22.5 30 41 A A T 3 S+ 0 0 5 28,-1.7 -1,-0.1 1,-0.3 29,-0.1 0.729 76.2 24.1 -64.6 -23.2 49.0 56.7 26.2 31 42 A R T 3 S+ 0 0 139 27,-0.3 3,-0.3 6,-0.0 -1,-0.3 -0.046 106.7 104.7-127.2 25.6 51.7 59.3 25.5 32 43 A D S X S+ 0 0 60 -3,-1.5 3,-2.0 1,-0.2 -4,-0.0 -0.746 76.7 15.7-102.5 162.5 50.5 60.1 22.0 33 44 A G T 3 S- 0 0 13 -2,-0.3 72,-0.2 1,-0.3 -1,-0.2 0.758 130.9 -59.5 46.3 37.7 48.6 63.2 20.9 34 45 A G T 3 S+ 0 0 46 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.403 86.5 160.2 84.4 0.1 49.4 65.2 24.0 35 46 A R < - 0 0 15 -3,-2.0 55,-0.3 -6,-0.2 -1,-0.2 -0.304 26.6-148.9 -60.9 136.1 47.8 62.8 26.5 36 47 A G - 0 0 9 53,-3.1 2,-0.2 1,-0.1 53,-0.1 -0.513 29.5 -82.0 -96.1 172.6 48.9 63.1 30.1 37 48 A P - 0 0 69 0, 0.0 97,-3.5 0, 0.0 98,-0.5 -0.467 33.5-155.7 -81.3 144.0 49.1 60.2 32.6 38 49 A S B >> -J 133 0B 0 95,-0.3 4,-1.6 -2,-0.2 3,-0.7 -0.568 41.1 -97.3 -99.9 169.6 46.3 58.8 34.7 39 50 A I H 3> S+ 0 0 3 93,-2.8 4,-1.9 1,-0.2 5,-0.1 0.753 124.6 61.2 -58.5 -20.9 46.7 57.0 38.0 40 51 A W H 3> S+ 0 0 1 92,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.854 99.8 52.4 -77.4 -32.4 46.5 53.7 35.9 41 52 A D H <> S+ 0 0 8 -3,-0.7 4,-1.4 1,-0.2 -2,-0.2 0.958 114.8 42.8 -59.3 -47.9 49.6 54.6 33.9 42 53 A T H X S+ 0 0 21 -4,-1.6 4,-2.6 1,-0.2 5,-0.3 0.850 112.1 53.2 -69.8 -38.7 51.5 55.1 37.1 43 54 A F H X S+ 0 0 9 -4,-1.9 4,-2.2 1,-0.2 7,-0.2 0.961 113.5 41.5 -65.1 -45.7 50.1 52.1 38.8 44 55 A T H < S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.716 118.5 46.9 -76.1 -21.5 51.0 49.7 36.1 45 56 A H H < S+ 0 0 64 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.822 121.4 33.5 -88.5 -32.7 54.4 51.3 35.5 46 57 A R H < S+ 0 0 166 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.700 129.0 33.7 -96.0 -21.3 55.5 51.5 39.1 47 58 A R >< + 0 0 93 -4,-2.2 3,-2.1 -5,-0.3 -1,-0.2 -0.444 63.3 152.7-133.1 59.5 53.9 48.4 40.5 48 59 A P G > + 0 0 9 0, 0.0 3,-1.8 0, 0.0 6,-0.4 0.752 68.3 74.3 -60.9 -26.6 54.0 45.9 37.6 49 60 A D G 3 S+ 0 0 84 815,-0.4 815,-0.1 1,-0.3 4,-0.1 0.582 89.2 61.9 -59.8 -7.3 54.0 43.2 40.2 50 61 A M G < S+ 0 0 45 -3,-2.1 2,-0.4 -7,-0.2 -1,-0.3 0.468 95.2 68.3-101.1 -2.5 50.3 44.0 40.6 51 62 A I S X S- 0 0 6 -3,-1.8 3,-3.6 -7,-0.1 388,-0.2 -0.979 93.3-108.0-120.5 130.8 49.3 43.1 37.1 52 63 A R G > S+ 0 0 127 386,-2.8 3,-0.8 -2,-0.4 389,-0.3 -0.309 111.2 8.9 -53.0 122.2 49.3 39.6 35.6 53 64 A G G 3 S- 0 0 47 1,-0.2 -1,-0.3 387,-0.1 -4,-0.1 0.411 112.8 -99.1 82.9 -3.1 52.3 39.6 33.3 54 65 A G G < S+ 0 0 8 -3,-3.6 -1,-0.2 -6,-0.4 -2,-0.2 0.820 79.9 147.5 58.2 30.3 53.5 43.0 34.5 55 66 A T < - 0 0 23 -3,-0.8 2,-0.3 -7,-0.1 -1,-0.1 -0.256 28.3-166.3 -91.0-179.2 51.8 44.5 31.4 56 67 A N > - 0 0 6 -3,-0.1 4,-0.5 871,-0.1 3,-0.5 -0.934 35.4 -97.0-156.6 176.9 50.1 47.9 31.0 57 68 A G T 4 S+ 0 0 1 -2,-0.3 -29,-0.4 1,-0.2 -27,-0.1 -0.018 75.1 119.4 -96.0 31.5 47.8 49.9 28.7 58 69 A D T 4 S+ 0 0 4 869,-0.1 -28,-1.7 1,-0.1 -29,-0.3 0.890 103.1 1.2 -60.1 -40.1 50.5 51.9 26.8 59 70 A V T >4 S+ 0 0 10 868,-0.6 3,-2.1 -3,-0.5 5,-0.2 0.641 86.9 165.9-116.7 -28.6 49.4 50.4 23.6 60 71 A A T 3< S- 0 0 3 -4,-0.5 -34,-0.2 867,-0.3 -33,-0.1 -0.172 80.8 -32.7 43.8-123.2 46.4 48.2 24.7 61 72 A V T 3 S- 0 0 0 -35,-0.3 -1,-0.3 -36,-0.2 -34,-0.1 0.311 86.5-121.1-108.1 12.1 44.6 47.2 21.5 62 73 A D X> + 0 0 28 -3,-2.1 4,-2.7 1,-0.1 3,-0.7 0.794 55.9 154.5 65.7 33.4 45.5 50.6 19.9 63 74 A S H 3> + 0 0 1 -37,-2.8 4,-1.2 1,-0.2 -36,-0.2 0.774 66.6 75.1 -62.1 -20.2 42.0 52.0 19.2 64 75 A Y H 34 S+ 0 0 27 -37,-2.6 -1,-0.2 -38,-0.4 3,-0.2 0.959 114.5 20.3 -55.6 -45.3 43.7 55.4 19.4 65 76 A H H <4 S+ 0 0 104 -3,-0.7 3,-0.3 -38,-0.4 -2,-0.2 0.757 129.6 48.1 -90.9 -26.3 45.2 54.6 15.9 66 77 A L H >X S+ 0 0 45 -4,-2.7 3,-1.9 -39,-0.2 4,-1.7 0.257 70.2 116.8-102.4 11.4 42.8 51.9 14.7 67 78 A Y H 3X S+ 0 0 37 -4,-1.2 4,-2.2 1,-0.3 5,-0.2 0.793 70.1 62.4 -56.0 -29.1 39.5 53.6 15.6 68 79 A K H 3> S+ 0 0 154 -3,-0.3 4,-1.4 1,-0.2 -1,-0.3 0.863 105.5 47.1 -63.6 -33.2 38.5 53.7 11.9 69 80 A E H <> S+ 0 0 93 -3,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.921 109.3 53.5 -72.9 -42.2 38.6 49.9 11.9 70 81 A D H X S+ 0 0 8 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.873 108.6 50.2 -55.8 -39.0 36.6 49.8 15.1 71 82 A V H X S+ 0 0 11 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.855 107.9 52.7 -73.1 -32.9 33.9 51.9 13.6 72 83 A N H X S+ 0 0 78 -4,-1.4 4,-2.8 2,-0.2 5,-0.2 0.931 109.4 49.6 -67.2 -42.0 33.8 49.7 10.5 73 84 A I H X S+ 0 0 26 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.929 109.2 51.6 -59.3 -43.9 33.3 46.7 12.8 74 85 A L H X>S+ 0 0 7 -4,-2.3 4,-1.4 2,-0.2 5,-0.6 0.906 110.8 50.1 -61.4 -39.2 30.5 48.6 14.7 75 86 A K H ><5S+ 0 0 90 -4,-2.1 3,-1.2 2,-0.2 -2,-0.2 0.983 111.0 45.8 -60.3 -62.4 28.9 49.2 11.3 76 87 A N H 3<5S+ 0 0 92 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.828 107.8 60.3 -50.2 -33.9 29.1 45.6 10.1 77 88 A L H 3<5S- 0 0 9 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.839 93.7-153.1 -68.5 -32.7 27.7 44.6 13.5 78 89 A G T <<5 + 0 0 9 -4,-1.4 395,-2.3 -3,-1.2 -3,-0.1 0.616 39.3 141.0 75.8 14.2 24.5 46.7 12.9 79 90 A L < - 0 0 10 -5,-0.6 -61,-0.2 393,-0.2 -1,-0.2 -0.275 56.7-117.4 -83.9 175.1 23.6 47.5 16.4 80 91 A D S S+ 0 0 26 -63,-2.1 42,-3.0 41,-0.1 2,-0.3 0.818 79.4 20.1 -86.8 -31.8 22.2 50.9 17.5 81 92 A A E -bc 18 122A 2 -64,-1.6 -62,-1.0 40,-0.3 2,-0.4 -0.889 49.8-149.8-144.7 164.6 24.7 52.2 19.9 82 93 A Y E -bc 19 123A 7 40,-2.1 42,-2.7 -2,-0.3 2,-0.6 -0.989 12.9-153.5-143.4 125.7 28.2 52.2 21.3 83 94 A R E +bc 20 124A 3 -64,-2.9 -62,-1.7 -2,-0.4 2,-0.3 -0.880 28.8 152.2-101.1 120.8 29.2 53.1 24.8 84 95 A F E - c 0 125A 7 40,-2.2 42,-2.4 -2,-0.6 2,-0.3 -0.944 31.9-128.6-138.0 166.3 32.7 54.5 25.3 85 96 A S E - c 0 126A 2 -2,-0.3 2,-0.4 40,-0.2 42,-0.2 -0.798 16.8-121.6-112.2 166.7 34.4 56.7 27.8 86 97 A I - 0 0 0 40,-2.1 2,-0.9 -2,-0.3 43,-0.3 -0.807 23.3-124.1-101.9 135.8 36.6 59.8 27.5 87 98 A S >> - 0 0 0 -2,-0.4 3,-1.2 1,-0.2 4,-1.0 -0.788 17.6-155.6 -82.9 108.6 40.1 59.8 28.9 88 99 A W H >> S+ 0 0 0 -2,-0.9 4,-2.9 39,-0.3 3,-0.7 0.879 92.9 49.2 -46.9 -45.5 40.1 62.9 31.2 89 100 A S H 34 S+ 0 0 0 42,-0.5 -53,-3.1 1,-0.3 -1,-0.2 0.580 102.8 63.1 -85.2 -5.4 44.0 63.3 31.0 90 101 A R H <4 S+ 0 0 1 -3,-1.2 15,-0.3 -55,-0.3 -1,-0.3 0.744 115.4 29.3 -80.9 -29.5 43.8 63.0 27.2 91 102 A V H << S+ 0 0 1 -4,-1.0 11,-2.6 -3,-0.7 -2,-0.2 0.787 137.5 29.0 -99.9 -30.5 41.8 66.2 26.9 92 103 A L S >< S- 0 0 0 -4,-2.9 3,-2.6 -5,-0.2 -1,-0.3 -0.809 70.7-173.7-124.5 91.6 43.2 67.8 30.0 93 104 A P T 3 S+ 0 0 36 0, 0.0 42,-0.4 0, 0.0 41,-0.1 0.817 89.3 40.9 -57.9 -30.2 46.7 66.5 30.5 94 105 A G T 3 S- 0 0 14 6,-0.5 2,-2.8 2,-0.3 4,-0.1 0.250 105.5-127.6-101.5 12.2 47.0 68.2 33.8 95 106 A G S < S+ 0 0 1 -3,-2.6 2,-0.2 -7,-0.2 -1,-0.1 -0.242 87.9 67.3 77.0 -57.8 43.5 67.4 35.0 96 107 A R S > S- 0 0 81 -2,-2.8 3,-1.8 1,-0.1 -2,-0.3 -0.612 94.6-110.5 -96.5 161.8 42.7 71.1 35.8 97 108 A L G > S+ 0 0 79 1,-0.3 3,-2.7 -2,-0.2 -1,-0.1 0.830 113.0 65.7 -60.6 -38.7 42.4 73.8 33.1 98 109 A S G 3 S+ 0 0 95 1,-0.3 -1,-0.3 -4,-0.1 3,-0.1 0.659 91.5 69.3 -62.7 -7.9 45.5 75.7 34.1 99 110 A G G < S- 0 0 41 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.520 117.2 -94.1 -85.4 -4.8 47.3 72.5 32.9 100 111 A G < - 0 0 34 -3,-2.7 2,-0.5 -4,-0.1 -6,-0.5 -0.061 27.2-105.3 106.6 149.2 46.4 73.2 29.3 101 112 A V - 0 0 65 -9,-0.1 2,-1.1 -3,-0.1 -9,-0.2 -0.964 30.7-138.2-115.2 122.5 43.6 72.1 27.0 102 113 A N >> - 0 0 22 -11,-2.6 4,-2.1 -2,-0.5 3,-0.7 -0.652 17.2-173.5 -94.6 93.7 44.7 69.5 24.5 103 114 A K H 3> S+ 0 0 132 -2,-1.1 4,-2.3 1,-0.2 -1,-0.2 0.787 83.8 56.0 -45.8 -38.0 43.2 70.2 21.0 104 115 A E H 3> S+ 0 0 113 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.874 107.0 47.6 -75.5 -36.6 44.5 67.0 19.6 105 116 A G H <> S+ 0 0 0 -3,-0.7 4,-2.0 -15,-0.3 3,-0.3 0.955 112.3 50.4 -62.9 -51.6 42.8 64.8 22.1 106 117 A I H X S+ 0 0 4 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.907 108.3 54.1 -48.5 -43.5 39.6 66.7 21.6 107 118 A N H X S+ 0 0 86 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.880 103.5 55.8 -66.7 -35.0 40.1 66.2 17.9 108 119 A Y H X S+ 0 0 13 -4,-1.7 4,-2.2 -3,-0.3 -1,-0.2 0.960 108.4 46.6 -57.2 -54.1 40.3 62.4 18.4 109 120 A Y H X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 5,-0.2 0.924 111.2 52.3 -60.8 -39.4 37.0 62.2 20.2 110 121 A N H X S+ 0 0 27 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.877 109.7 49.2 -61.6 -38.3 35.3 64.4 17.5 111 122 A N H X S+ 0 0 64 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.875 112.1 48.5 -69.5 -34.9 36.6 62.1 14.8 112 123 A L H X S+ 0 0 13 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.986 114.0 45.9 -63.8 -58.6 35.3 59.1 16.8 113 124 A I H X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.903 113.6 47.6 -50.1 -51.3 31.9 60.7 17.3 114 125 A D H X S+ 0 0 73 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.925 111.2 51.5 -62.0 -43.8 31.5 61.9 13.7 115 126 A G H X S+ 0 0 21 -4,-1.8 4,-0.8 -5,-0.2 -1,-0.2 0.882 110.8 48.9 -60.0 -39.0 32.5 58.5 12.3 116 127 A L H ><>S+ 0 0 0 -4,-2.4 5,-2.0 2,-0.2 3,-1.7 0.991 114.2 45.1 -61.1 -58.4 29.9 56.8 14.6 117 128 A L H ><5S+ 0 0 68 -4,-2.7 3,-2.0 1,-0.3 -2,-0.2 0.837 104.9 60.9 -54.4 -38.8 27.2 59.2 13.5 118 129 A A H 3<5S+ 0 0 85 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.808 109.0 45.9 -62.5 -23.7 28.1 58.9 9.8 119 130 A N T <<5S- 0 0 68 -3,-1.7 -1,-0.3 -4,-0.8 -2,-0.2 0.164 120.2-106.7-103.5 17.5 27.3 55.2 10.2 120 131 A G T < 5S+ 0 0 62 -3,-2.0 2,-0.5 1,-0.2 -3,-0.2 0.696 74.9 136.5 68.9 21.5 24.1 55.6 12.0 121 132 A I < - 0 0 7 -5,-2.0 -40,-0.3 -6,-0.1 -1,-0.2 -0.893 48.8-136.6-104.9 125.8 25.5 54.5 15.4 122 133 A K E -c 81 0A 100 -42,-3.0 -40,-2.1 -2,-0.5 2,-0.4 -0.653 16.7-133.6 -86.0 131.5 24.5 56.5 18.5 123 134 A P E -c 82 0A 5 0, 0.0 46,-0.5 0, 0.0 2,-0.5 -0.670 15.0-167.5 -88.2 132.5 27.2 57.3 21.0 124 135 A F E -cd 83 169A 1 -42,-2.7 -40,-2.2 -2,-0.4 2,-0.5 -0.977 19.8-156.0-112.7 120.9 26.7 56.9 24.7 125 136 A V E -cd 84 170A 1 44,-2.5 46,-2.2 -2,-0.5 2,-0.5 -0.841 14.9-163.7-115.1 126.1 29.5 58.7 26.5 126 137 A T E -cd 85 171A 1 -42,-2.4 -40,-2.1 -2,-0.5 46,-0.2 -0.910 5.6-161.0-101.7 127.9 30.9 58.1 30.0 127 138 A L E S+ 0 0 0 44,-2.4 2,-0.5 -2,-0.5 -39,-0.3 0.900 75.1 34.6 -73.9 -42.5 33.1 60.9 31.4 128 139 A F E + d 0 173A 2 44,-1.6 46,-1.5 43,-0.2 -1,-0.2 -0.938 45.6 159.7-129.1 117.3 34.9 58.9 34.1 129 140 A H S S- 0 0 4 -2,-0.5 -105,-0.2 -43,-0.3 44,-0.1 -0.516 78.4 -75.2-128.0 63.6 36.1 55.2 34.1 130 141 A W S S+ 0 0 7 1,-0.1 2,-1.6 44,-0.1 -91,-0.1 0.310 94.5 124.3 74.3 -6.2 38.8 55.3 36.9 131 142 A D - 0 0 2 -92,-0.1 -42,-0.5 -93,-0.1 -43,-0.2 -0.397 40.1-177.2 -87.6 60.3 41.5 57.1 34.9 132 143 A V - 0 0 0 -2,-1.6 -93,-2.8 1,-0.1 -92,-0.3 -0.352 37.9-103.2 -55.1 130.9 42.1 60.0 37.3 133 144 A P B >> -J 38 0B 0 0, 0.0 4,-1.7 0, 0.0 3,-0.7 -0.420 24.7-135.7 -54.2 126.3 44.7 62.5 35.9 134 145 A Q H 3> S+ 0 0 19 -97,-3.5 4,-2.9 1,-0.2 5,-0.3 0.855 101.7 64.6 -57.3 -34.0 48.0 61.8 37.8 135 146 A A H 3> S+ 0 0 45 -98,-0.5 4,-2.2 -42,-0.4 -1,-0.2 0.911 105.7 42.8 -55.5 -42.7 48.5 65.6 38.2 136 147 A L H <> S+ 0 0 0 -3,-0.7 4,-2.0 2,-0.2 6,-1.8 0.868 111.5 54.2 -74.4 -36.4 45.3 65.8 40.4 137 148 A E H X S+ 0 0 24 -4,-1.7 4,-1.9 4,-0.3 -2,-0.2 0.939 114.9 41.3 -59.1 -45.7 46.2 62.7 42.3 138 149 A D H < S+ 0 0 110 -4,-2.9 -2,-0.2 2,-0.2 -1,-0.2 0.848 112.5 53.7 -72.1 -35.6 49.6 64.2 43.2 139 150 A E H < S- 0 0 89 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.930 138.0 -12.5 -70.2 -42.5 48.4 67.7 43.8 140 151 A Y H < S- 0 0 32 -4,-2.0 -2,-0.2 -5,-0.1 7,-0.2 0.221 101.4 -86.8-148.1 22.1 45.8 66.9 46.4 141 152 A G >< - 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