==== 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 3U5U . 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 . 940 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35282.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 677 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 101 10.7 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 . 41 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 115 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 303 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.2 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 13 0 0 6 2 2 3 0 1 1 1 2 4 0 0 2 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 8 3 3 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 13 A D > 0 0 127 0, 0.0 3,-1.2 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 143.6 13.1 30.1 25.0 2 14 A A G > + 0 0 10 1,-0.3 3,-2.6 2,-0.2 407,-0.0 0.860 360.0 60.6 -61.0 -48.3 16.4 32.0 25.1 3 15 A T G 3 S+ 0 0 87 1,-0.3 -1,-0.3 407,-0.0 404,-0.0 0.594 104.6 53.3 -61.6 -11.5 18.2 30.7 22.0 4 16 A R G < S+ 0 0 192 -3,-1.2 -1,-0.3 402,-0.1 -2,-0.2 0.337 78.7 129.5-102.4 3.3 15.4 32.1 19.8 5 17 A I < + 0 0 7 -3,-2.6 2,-0.3 -4,-0.1 405,-0.1 -0.338 31.0 160.3 -63.1 136.6 15.6 35.6 21.3 6 18 A S > - 0 0 31 464,-0.1 3,-2.9 -2,-0.0 4,-0.3 -0.969 55.4 -87.9-153.8 167.4 15.8 38.4 18.7 7 19 A R G > S+ 0 0 39 462,-2.8 3,-1.2 1,-0.3 7,-0.1 0.683 118.3 66.3 -53.9 -21.2 15.3 42.1 18.2 8 20 A S G 3 S+ 0 0 103 1,-0.3 -1,-0.3 461,-0.3 4,-0.1 0.540 87.0 68.7 -86.0 -2.5 11.7 41.5 17.4 9 21 A D G < S+ 0 0 71 -3,-2.9 -1,-0.3 2,-0.1 -2,-0.2 0.569 98.6 64.5 -78.9 -11.3 11.1 40.4 20.9 10 22 A F S < S- 0 0 15 -3,-1.2 403,-0.0 -4,-0.3 0, 0.0 -0.709 96.0 -89.5-112.4 162.3 11.7 44.0 22.0 11 23 A P > - 0 0 53 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.228 42.0-109.9 -62.9 162.6 10.0 47.3 21.5 12 24 A A T 3 S+ 0 0 106 1,-0.3 -2,-0.0 -4,-0.1 -5,-0.0 0.849 115.4 53.8 -68.0 -36.0 11.1 49.4 18.5 13 25 A D T 3 S+ 0 0 94 2,-0.1 -1,-0.3 411,-0.0 2,-0.1 0.461 80.7 121.4 -78.5 2.6 12.9 52.1 20.5 14 26 A F < - 0 0 4 -3,-1.4 2,-0.4 -7,-0.1 410,-0.2 -0.411 54.7-141.5 -70.7 145.5 15.0 49.5 22.4 15 27 A I E -a 424 0A 19 408,-1.8 410,-1.9 -2,-0.1 2,-0.4 -0.896 15.2-169.0-117.7 132.2 18.8 50.1 21.9 16 28 A M E +a 425 0A 0 -2,-0.4 64,-1.3 408,-0.2 63,-0.3 -0.926 23.6 138.4-117.2 148.6 21.5 47.5 21.6 17 29 A G E -ab 426 80A 1 408,-1.5 410,-2.4 -2,-0.4 2,-0.2 -0.916 37.9-125.0-169.1-172.7 25.2 48.2 21.7 18 30 A T E - b 0 81A 0 62,-1.0 64,-1.8 408,-0.3 2,-0.3 -0.736 26.2-157.7-141.7 179.2 28.7 47.3 22.9 19 31 A G E + b 0 82A 0 408,-0.5 411,-2.0 -2,-0.2 410,-0.5 -0.992 17.3 178.7-164.2 165.7 31.3 49.2 24.9 20 32 A S - 0 0 2 62,-1.7 2,-0.3 -2,-0.3 3,-0.0 -0.892 25.5-122.4-150.7-174.5 34.9 49.8 26.0 21 33 A S > - 0 0 0 -2,-0.3 4,-1.5 62,-0.2 3,-0.5 -0.964 27.4-110.4-143.1 161.8 36.8 52.2 28.2 22 34 A A H > S+ 0 0 2 -2,-0.3 4,-1.8 1,-0.3 5,-0.3 0.833 110.3 41.3 -65.6 -44.0 39.6 54.5 27.4 23 35 A Y H 4 S+ 0 0 8 105,-0.3 -1,-0.3 1,-0.2 4,-0.2 0.746 110.9 57.6 -78.2 -23.4 42.5 52.9 29.2 24 36 A Q H 4 S+ 0 0 2 -3,-0.5 410,-2.0 409,-0.1 36,-0.2 0.834 125.3 13.3 -74.6 -30.2 41.6 49.4 28.3 25 37 A I H < S+ 0 0 9 -4,-1.5 37,-2.1 -3,-0.3 35,-0.7 0.776 109.4 71.3-114.1 -38.8 41.6 49.9 24.4 26 38 A E < + 0 0 8 -4,-1.8 37,-2.3 -5,-0.4 38,-0.4 0.842 55.0 173.6 -52.4 -55.8 43.3 53.3 23.3 27 39 A G + 0 0 5 -5,-0.3 31,-0.3 29,-0.3 30,-0.1 -0.378 41.0 112.6 62.3-154.6 47.0 52.9 24.0 28 40 A G > + 0 0 4 29,-0.9 3,-1.6 2,-0.1 6,-0.3 0.909 42.7 166.2 59.9 40.4 48.8 55.9 22.6 29 41 A A T 3 S+ 0 0 6 28,-2.0 29,-0.1 1,-0.3 28,-0.1 0.905 76.8 23.9 -59.2 -49.7 49.5 56.6 26.3 30 42 A R T 3 S+ 0 0 141 27,-0.2 2,-0.4 3,-0.1 3,-0.3 -0.088 107.2 106.5-101.3 29.2 52.2 59.2 25.6 31 43 A D S X S+ 0 0 58 -3,-1.6 3,-1.1 1,-0.2 4,-0.0 -0.868 75.6 14.6-110.6 149.9 50.9 60.2 22.0 32 44 A G T 3 S- 0 0 16 -2,-0.4 -1,-0.2 1,-0.2 72,-0.1 0.844 130.3 -63.5 67.6 29.9 49.1 63.2 20.8 33 45 A G T 3 S+ 0 0 46 -3,-0.3 -1,-0.2 1,-0.2 71,-0.1 0.632 83.0 165.5 66.7 18.7 50.0 65.0 24.1 34 46 A R < - 0 0 18 -3,-1.1 55,-0.3 -6,-0.3 -1,-0.2 -0.372 28.9-136.7 -57.8 135.9 48.1 62.7 26.5 35 47 A G - 0 0 4 53,-4.2 53,-0.1 1,-0.1 58,-0.1 -0.723 29.5 -87.4 -91.3 164.3 49.1 63.1 30.1 36 48 A P - 0 0 74 0, 0.0 97,-2.6 0, 0.0 98,-0.4 -0.192 36.9-156.0 -67.4 140.0 49.6 60.2 32.6 37 49 A S B > -J 132 0B 0 95,-0.3 4,-1.7 96,-0.1 3,-0.4 -0.649 36.7 -98.8-104.1 175.0 46.7 58.7 34.6 38 50 A I H > S+ 0 0 4 93,-2.3 4,-3.1 1,-0.2 5,-0.2 0.899 125.4 59.0 -66.5 -30.3 47.1 56.8 37.9 39 51 A W H > S+ 0 0 0 90,-0.2 4,-1.8 1,-0.2 5,-0.3 0.870 102.2 53.7 -63.1 -28.8 46.8 53.6 35.9 40 52 A D H > S+ 0 0 10 -3,-0.4 4,-1.6 2,-0.2 -1,-0.2 0.936 113.2 41.1 -67.8 -46.2 49.8 54.6 33.9 41 53 A T H X S+ 0 0 20 -4,-1.7 4,-3.1 2,-0.2 5,-0.5 0.943 114.4 51.5 -72.1 -39.2 51.9 55.2 37.1 42 54 A F H X S+ 0 0 9 -4,-3.1 4,-3.8 1,-0.2 7,-0.2 0.982 111.7 45.4 -58.5 -59.2 50.6 52.1 38.9 43 55 A T H < S+ 0 0 2 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.830 121.1 41.3 -54.4 -32.6 51.3 49.6 36.0 44 56 A H H < S+ 0 0 64 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.799 122.2 36.0 -89.9 -26.6 54.7 51.2 35.5 45 57 A R H < S+ 0 0 159 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.839 129.0 33.9 -92.6 -27.8 55.9 51.6 39.0 46 58 A R >< + 0 0 87 -4,-3.8 3,-1.5 -5,-0.5 -1,-0.2 -0.587 63.2 152.5-124.1 66.5 54.2 48.4 40.4 47 59 A P G > + 0 0 10 0, 0.0 3,-3.4 0, 0.0 6,-0.4 0.902 68.9 71.8 -67.8 -37.8 54.4 45.8 37.5 48 60 A D G 3 S+ 0 0 90 814,-0.6 4,-0.1 1,-0.3 814,-0.1 0.725 91.8 62.1 -40.9 -25.4 54.4 43.0 40.1 49 61 A M G < S+ 0 0 47 -3,-1.5 2,-0.5 -7,-0.2 -1,-0.3 0.436 95.3 69.8 -87.6 1.3 50.8 44.0 40.6 50 62 A I S X S- 0 0 6 -3,-3.4 3,-2.8 -7,-0.1 388,-0.2 -0.973 91.6-109.0-121.6 131.4 49.8 43.1 37.0 51 63 A R G > S+ 0 0 124 386,-3.4 3,-0.7 -2,-0.5 389,-0.4 -0.324 111.2 7.1 -53.0 121.9 49.6 39.7 35.5 52 64 A G G 3 S- 0 0 45 1,-0.2 -1,-0.3 387,-0.1 -4,-0.1 0.215 114.0 -96.4 86.0 -16.3 52.6 39.5 33.1 53 65 A G G < S+ 0 0 11 -3,-2.8 -1,-0.2 -6,-0.4 2,-0.2 0.870 81.1 147.0 73.0 32.1 53.8 42.9 34.4 54 66 A T < - 0 0 23 -3,-0.7 2,-0.2 -7,-0.2 -1,-0.2 -0.498 30.1-167.1-101.8 173.2 52.1 44.6 31.5 55 67 A N - 0 0 8 -2,-0.2 4,-0.5 -3,-0.1 3,-0.4 -0.837 35.5-101.6-149.5 175.6 50.4 48.0 31.0 56 68 A G S S+ 0 0 1 -2,-0.2 -29,-0.3 1,-0.2 -27,-0.1 -0.193 72.3 123.8-102.2 34.8 48.2 49.9 28.5 57 69 A D S S+ 0 0 3 868,-0.2 -28,-2.0 -30,-0.1 -29,-0.9 0.935 102.8 2.2 -55.6 -45.1 50.9 52.0 26.8 58 70 A V S > S+ 0 0 12 867,-0.7 3,-3.2 -3,-0.4 5,-0.3 0.690 87.4 167.8-110.3 -35.6 49.6 50.4 23.5 59 71 A A T 3 S- 0 0 2 -4,-0.5 -34,-0.2 866,-0.3 -33,-0.1 -0.353 80.2 -32.4 54.8-133.0 46.8 48.3 24.7 60 72 A V T 3 S- 0 0 0 -35,-0.7 -1,-0.3 -36,-0.2 -34,-0.1 0.030 87.8-118.9-102.8 23.5 44.9 47.2 21.5 61 73 A D X> + 0 0 26 -3,-3.2 4,-2.6 1,-0.2 3,-0.9 0.632 58.1 153.4 55.9 27.3 45.9 50.5 19.8 62 74 A S H 3> + 0 0 0 -37,-2.1 4,-0.6 1,-0.2 -36,-0.2 0.594 65.0 74.8 -54.7 -10.3 42.5 51.9 19.2 63 75 A Y H 34 S+ 0 0 27 -37,-2.3 -1,-0.2 -38,-0.3 3,-0.2 0.962 114.1 20.8 -68.1 -47.1 44.1 55.3 19.3 64 76 A H H <4 S+ 0 0 100 -3,-0.9 3,-0.4 -38,-0.4 -2,-0.2 0.772 129.5 49.9 -83.8 -30.7 45.6 54.7 15.9 65 77 A L H >X + 0 0 45 -4,-2.6 4,-1.8 1,-0.2 3,-0.5 0.201 68.1 115.2-100.2 18.3 43.1 52.0 14.7 66 78 A Y H 3X + 0 0 32 -4,-0.6 4,-2.6 1,-0.2 -1,-0.2 0.763 69.5 63.4 -63.7 -22.3 39.9 53.5 15.5 67 79 A K H 3> S+ 0 0 153 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.955 106.1 47.3 -65.1 -41.6 38.8 53.7 11.8 68 80 A E H <> S+ 0 0 88 -3,-0.5 4,-3.0 2,-0.2 -2,-0.2 0.942 109.2 51.8 -60.3 -46.3 38.9 49.9 11.9 69 81 A D H X S+ 0 0 6 -4,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.895 109.6 52.5 -57.3 -40.2 36.9 49.7 15.2 70 82 A V H X S+ 0 0 10 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.906 107.7 49.5 -64.7 -37.7 34.4 52.0 13.5 71 83 A N H X S+ 0 0 79 -4,-2.0 4,-3.4 2,-0.2 5,-0.3 0.964 109.2 52.6 -65.4 -48.0 34.1 49.7 10.5 72 84 A I H X S+ 0 0 27 -4,-3.0 4,-3.0 1,-0.2 -2,-0.2 0.934 109.7 49.6 -48.4 -48.8 33.7 46.7 12.8 73 85 A L H X S+ 0 0 7 -4,-2.5 4,-1.6 2,-0.2 5,-0.4 0.874 109.6 50.6 -61.5 -38.7 30.8 48.6 14.5 74 86 A K H < S+ 0 0 86 -4,-2.1 3,-0.3 2,-0.2 -2,-0.2 0.961 113.1 46.1 -67.0 -44.9 29.2 49.3 11.2 75 87 A N H < S+ 0 0 94 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.919 106.1 59.6 -60.1 -38.2 29.5 45.6 10.2 76 88 A L H < S- 0 0 10 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.864 94.7-149.0 -63.9 -34.1 28.1 44.5 13.6 77 89 A G < + 0 0 8 -4,-1.6 395,-3.7 -3,-0.3 2,-0.1 0.546 41.4 140.3 85.8 6.5 24.9 46.5 12.9 78 90 A L - 0 0 9 -5,-0.4 -1,-0.2 393,-0.2 -61,-0.1 -0.485 57.3-118.4 -89.6 158.6 23.9 47.5 16.5 79 91 A D S S+ 0 0 32 -63,-0.3 42,-2.4 -2,-0.1 2,-0.3 0.635 80.5 24.1 -68.3 -18.6 22.4 50.9 17.4 80 92 A A E -bc 17 121A 2 -64,-1.3 -62,-1.0 40,-0.2 2,-0.3 -0.965 48.7-152.2-157.5 156.9 25.0 52.2 19.8 81 93 A Y E -bc 18 122A 5 40,-2.4 42,-3.3 -2,-0.3 2,-0.5 -1.000 12.3-156.9-139.5 138.2 28.5 52.3 21.2 82 94 A R E +bc 19 123A 3 -64,-1.8 -62,-1.7 -2,-0.3 2,-0.3 -0.937 27.5 150.1-120.4 119.4 29.6 53.2 24.7 83 95 A F E - c 0 124A 7 40,-1.9 42,-2.3 -2,-0.5 2,-0.3 -0.924 33.5-125.0-141.5 177.0 33.0 54.4 25.3 84 96 A S E - c 0 125A 3 -2,-0.3 2,-0.4 40,-0.2 42,-0.2 -0.915 16.2-121.9-127.2 157.5 34.8 56.7 27.7 85 97 A I - 0 0 0 40,-1.9 2,-1.3 -2,-0.3 43,-0.3 -0.739 24.9-123.3 -93.1 136.6 37.0 59.8 27.4 86 98 A S >> - 0 0 1 -2,-0.4 3,-4.9 1,-0.2 4,-1.4 -0.642 18.7-153.9 -81.2 94.8 40.5 59.9 28.9 87 99 A W H 3> S+ 0 0 0 -2,-1.3 4,-2.6 39,-0.4 -1,-0.2 0.804 95.0 47.6 -28.3 -52.0 40.4 62.9 31.2 88 100 A S H 34 S+ 0 0 0 42,-0.5 -53,-4.2 1,-0.2 -1,-0.3 0.447 103.1 62.7 -84.7 -0.7 44.1 63.3 30.9 89 101 A R H <4 S+ 0 0 1 -3,-4.9 15,-0.3 -55,-0.3 -1,-0.2 0.871 114.3 33.4 -77.7 -51.3 44.0 63.0 27.1 90 102 A V H < S+ 0 0 1 -4,-1.4 11,-2.9 1,-0.3 -2,-0.2 0.865 138.6 22.3 -70.0 -35.3 41.9 66.2 26.9 91 103 A L >< - 0 0 0 -4,-2.6 3,-2.3 -5,-0.3 -1,-0.3 -0.850 69.7-172.1-131.1 93.9 43.5 67.9 30.0 92 104 A P T 3 S+ 0 0 38 0, 0.0 42,-0.2 0, 0.0 -4,-0.1 0.598 88.7 43.7 -71.3 -11.6 46.9 66.4 30.5 93 105 A G T 3 S- 0 0 16 6,-0.4 2,-3.5 2,-0.2 4,-0.1 0.022 108.6-126.4-109.9 15.9 47.4 68.2 33.8 94 106 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 -7,-0.1 60,-0.2 0.018 86.0 70.4 68.7 -42.7 43.9 67.4 34.8 95 107 A R S > S- 0 0 85 -2,-3.5 3,-3.3 1,-0.1 4,-0.3 -0.842 93.8-108.9-109.1 157.1 43.0 71.0 35.5 96 108 A L G > S+ 0 0 78 -2,-0.3 3,-2.6 1,-0.3 -1,-0.1 0.824 115.7 61.2 -45.3 -46.6 42.6 73.9 33.0 97 109 A S G 3 S+ 0 0 94 1,-0.3 -1,-0.3 -4,-0.1 3,-0.1 0.584 92.8 70.1 -61.9 -6.8 45.8 75.6 34.0 98 110 A G G < S- 0 0 39 -3,-3.3 -1,-0.3 1,-0.2 -2,-0.2 0.669 118.6 -86.0 -86.6 -11.5 47.5 72.5 33.0 99 111 A G < - 0 0 34 -3,-2.6 2,-0.5 -4,-0.3 -6,-0.4 -0.036 29.8-110.5 118.7 134.4 46.8 73.1 29.2 100 112 A V - 0 0 59 -9,-0.1 2,-1.0 -8,-0.1 -9,-0.2 -0.876 31.2-140.3 -92.8 128.6 43.9 72.2 27.0 101 113 A N >> - 0 0 20 -11,-2.9 4,-2.0 -2,-0.5 3,-0.9 -0.737 19.1-176.0 -97.2 93.3 45.0 69.5 24.5 102 114 A K H 3> S+ 0 0 136 -2,-1.0 4,-2.9 1,-0.2 5,-0.2 0.909 83.3 57.6 -48.7 -46.4 43.5 70.2 21.0 103 115 A E H 3> S+ 0 0 109 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.823 106.3 47.0 -61.1 -31.0 44.9 67.0 19.6 104 116 A G H <> S+ 0 0 0 -3,-0.9 4,-1.8 -15,-0.3 -1,-0.2 0.860 112.0 51.3 -79.7 -34.4 43.1 64.8 22.1 105 117 A I H X S+ 0 0 8 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.920 107.8 52.7 -61.7 -43.0 39.9 66.7 21.5 106 118 A N H X S+ 0 0 91 -4,-2.9 4,-3.0 1,-0.2 5,-0.2 0.948 104.6 57.3 -58.5 -47.9 40.4 66.2 17.7 107 119 A Y H X S+ 0 0 12 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.926 110.0 41.9 -44.7 -55.6 40.7 62.4 18.4 108 120 A Y H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.803 112.2 55.0 -66.5 -30.6 37.3 62.2 20.1 109 121 A N H X S+ 0 0 29 -4,-1.9 4,-3.1 2,-0.2 5,-0.3 0.953 110.3 45.9 -69.2 -41.7 35.7 64.4 17.5 110 122 A N H X S+ 0 0 58 -4,-3.0 4,-3.1 2,-0.2 5,-0.2 0.940 113.8 49.5 -58.4 -50.1 36.9 62.1 14.7 111 123 A L H X S+ 0 0 11 -4,-2.6 4,-2.2 -5,-0.2 5,-0.2 0.966 114.7 45.1 -52.9 -54.7 35.7 59.0 16.7 112 124 A I H X S+ 0 0 1 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.896 115.2 43.5 -63.7 -45.6 32.4 60.7 17.2 113 125 A D H X S+ 0 0 75 -4,-3.1 4,-3.4 2,-0.2 5,-0.3 0.957 111.9 57.6 -63.3 -45.1 31.8 61.9 13.6 114 126 A G H X S+ 0 0 23 -4,-3.1 4,-1.1 -5,-0.3 -2,-0.2 0.906 110.7 42.2 -46.5 -46.3 33.1 58.5 12.4 115 127 A L H <>S+ 0 0 0 -4,-2.2 5,-2.6 -5,-0.2 -1,-0.2 0.887 114.5 49.7 -74.2 -38.9 30.3 56.8 14.4 116 128 A L H ><5S+ 0 0 68 -4,-2.4 3,-2.0 -5,-0.2 -2,-0.2 0.908 103.2 60.0 -68.6 -35.6 27.7 59.2 13.5 117 129 A A H 3<5S+ 0 0 85 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.880 109.4 47.3 -55.0 -34.2 28.6 58.9 9.7 118 130 A N T 3<5S- 0 0 69 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.227 119.8-106.3 -95.8 17.0 27.7 55.2 10.2 119 131 A G T < 5S+ 0 0 61 -3,-2.0 2,-0.6 1,-0.2 -3,-0.2 0.689 73.8 139.5 71.6 16.5 24.4 55.6 12.0 120 132 A I < - 0 0 6 -5,-2.6 -40,-0.2 -6,-0.1 -1,-0.2 -0.850 49.0-136.3-100.6 114.6 25.9 54.5 15.4 121 133 A K E -c 80 0A 100 -42,-2.4 -40,-2.4 -2,-0.6 2,-0.4 -0.509 18.0-135.3 -66.6 121.7 24.7 56.5 18.5 122 134 A P E -c 81 0A 5 0, 0.0 45,-0.5 0, 0.0 2,-0.5 -0.685 16.7-169.2 -81.7 127.4 27.6 57.4 20.8 123 135 A F E -c 82 0A 1 -42,-3.3 -40,-1.9 -2,-0.4 2,-0.4 -0.990 20.9-158.5-109.7 117.5 26.9 56.9 24.6 124 136 A V E -cd 83 169A 0 44,-2.4 46,-2.2 -2,-0.5 2,-0.6 -0.845 16.1-157.7-113.8 140.4 29.8 58.6 26.4 125 137 A T E -cd 84 170A 1 -42,-2.3 -40,-1.9 -2,-0.4 46,-0.2 -0.918 4.7-159.8-115.3 117.8 31.3 58.1 29.9 126 138 A L E S+ 0 0 0 44,-3.0 2,-0.4 -2,-0.6 -39,-0.4 0.870 76.4 32.6 -62.5 -35.0 33.3 61.0 31.4 127 139 A F E + d 0 172A 3 44,-0.8 46,-1.8 43,-0.3 -1,-0.2 -0.941 44.0 157.9-140.6 124.3 35.1 58.8 33.9 128 140 A H S S- 0 0 2 -2,-0.4 -105,-0.3 -43,-0.3 44,-0.1 -0.462 78.3 -72.4-140.7 62.0 36.4 55.3 34.1 129 141 A W S S+ 0 0 7 1,-0.1 2,-1.4 44,-0.1 -90,-0.2 0.389 93.2 125.0 77.7 0.1 39.1 55.3 36.9 130 142 A D - 0 0 0 -92,-0.1 -42,-0.5 -93,-0.1 -1,-0.1 -0.458 39.2-178.2 -96.8 68.5 41.7 57.1 34.9 131 143 A V - 0 0 0 -2,-1.4 -93,-2.3 1,-0.1 -92,-0.2 -0.410 37.3-104.0 -70.8 134.6 42.5 60.0 37.3 132 144 A P B >> -J 37 0B 0 0, 0.0 4,-2.0 0, 0.0 3,-1.1 -0.339 23.4-136.5 -55.9 126.3 45.0 62.4 36.0 133 145 A Q H 3> S+ 0 0 23 -97,-2.6 4,-2.1 1,-0.3 -96,-0.1 0.742 101.1 63.0 -56.9 -23.5 48.3 61.7 37.7 134 146 A A H 3> S+ 0 0 44 -98,-0.4 4,-1.0 -42,-0.2 -1,-0.3 0.858 106.4 42.5 -75.0 -36.2 48.8 65.5 38.2 135 147 A L H <> S+ 0 0 0 -3,-1.1 4,-2.4 2,-0.2 6,-1.3 0.906 112.8 52.2 -74.8 -48.4 45.7 65.8 40.4 136 148 A E H X S+ 0 0 24 -4,-2.0 4,-1.8 4,-0.3 -2,-0.2 0.907 115.8 43.3 -48.4 -45.1 46.4 62.6 42.4 137 149 A D H < S+ 0 0 109 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.722 114.0 48.9 -78.9 -26.5 49.9 64.0 43.0 138 150 A E H < S- 0 0 88 -4,-1.0 -2,-0.2 -3,-0.2 -1,-0.2 0.919 138.9 -6.8 -82.6 -45.1 48.9 67.6 43.8 139 151 A Y H < S- 0 0 29 -4,-2.4 5,-0.5 -5,-0.1 7,-0.2 0.072 102.4 -90.1-141.8 27.9 46.1 66.9 46.3 140 152 A G >< - 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0 0 112 -5,-0.0 -4,-0.9 -4,-0.0 -3,-0.2 0.328 360.0 -64.2 177.4 -11.5 49.6 55.0 53.3 198 233 A G - 0 0 17 -6,-0.2 -5,-0.1 -5,-0.1 -14,-0.1 -0.400 32.7-142.3 124.6 157.2 46.0 54.2 53.2 199 234 A N >> - 0 0 69 -16,-0.3 4,-2.0 -2,-0.1 3,-1.4 -0.695 2.6-161.4-161.2 104.2 43.2 53.0 55.4 200 235 A P T 34 S+ 0 0 29 0, 0.0 126,-1.7 0, 0.0 125,-0.2 0.635 93.7 60.6 -58.8 -20.0 40.6 50.6 54.3 201 236 A G T 34 S+ 0 0 0 123,-0.4 124,-0.2 124,-0.3 -17,-0.1 0.775 122.6 10.6 -83.4 -27.5 38.5 51.8 57.1 202 237 A T T X> S+ 0 0 39 -3,-1.4 4,-1.4 122,-0.2 3,-1.1 0.809 113.6 63.1-118.9 -47.9 38.2 55.4 56.1 203 238 A E H >X S+ 0 0 21 -4,-2.0 4,-2.4 1,-0.3 3,-0.7 0.923 98.1 57.6 -53.6 -49.4 39.4 56.2 52.6 204 239 A P H 3> S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.851 107.7 50.0 -50.2 -34.4 37.0 54.1 50.6 205 240 A Y H <> S+ 0 0 0 -3,-1.1 4,-1.0 2,-0.2 -2,-0.2 0.873 113.3 44.5 -77.1 -32.6 34.2 56.1 52.3 206 241 A W H S+ 0 0 0 -4,-2.6 5,-2.2 1,-0.2 4,-1.5 0.894 115.6 48.0 -59.3 -41.5 24.7 69.8 32.6 223 258 A K H <5S+ 0 0 76 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.779 119.3 36.0 -77.0 -25.1 21.2 70.5 33.6 224 259 A N H <5S+ 0 0 119 -4,-1.8 -1,-0.2 -3,-0.3 -2,-0.2 0.755 129.7 27.5 -97.2 -29.8 21.6 74.2 34.2 225 260 A K H <5S+ 0 0 135 -4,-2.4 -2,-0.2 -5,-0.3 -3,-0.2 0.427 131.5 14.8-113.5 -1.3 24.0 75.2 31.5 226 261 A F T X>S+ 0 0 24 -4,-1.5 4,-3.1 -5,-0.2 5,-0.6 0.551 96.1 81.8-147.2 -31.7 23.6 72.8 28.6 227 262 A Q H > S- 0 0 59 70,-0.4 3,-0.5 3,-0.2 -1,-0.3 -0.959 76.2-156.2-116.3 109.9 19.4 29.8 53.3 248 283 A E T 3 S+ 0 0 92 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.1 0.702 94.5 54.8 -57.2 -19.7 16.1 31.2 51.9 249 284 A N T 3 S+ 0 0 148 1,-0.1 2,-1.0 -4,-0.1 -1,-0.2 0.860 82.6 88.2 -84.0 -41.4 14.6 30.2 55.3 250 285 A S X> - 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