==== 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 3U5Y . 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) . 35365.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 676 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 10.9 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 . 3 0.3 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 . 108 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 306 32.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.6 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 3 0 0 0 3 2 4 0 0 2 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 7 4 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 0 131 0, 0.0 3,-1.1 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 142.5 12.8 29.8 25.1 2 14 A A G > + 0 0 9 1,-0.2 3,-2.2 2,-0.2 407,-0.0 0.853 360.0 62.2 -64.5 -45.7 16.1 31.7 25.2 3 15 A T G 3 S+ 0 0 82 1,-0.3 -1,-0.2 407,-0.0 404,-0.0 0.633 103.5 53.5 -60.1 -13.7 17.9 30.5 22.0 4 16 A R G < S+ 0 0 192 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.2 0.442 77.6 128.2-100.4 -4.3 15.1 32.0 19.9 5 17 A I < + 0 0 7 -3,-2.2 2,-0.3 -4,-0.2 405,-0.1 -0.240 31.1 156.2 -57.7 138.7 15.3 35.4 21.4 6 18 A S > - 0 0 27 464,-0.1 3,-2.1 462,-0.0 464,-0.2 -0.948 57.3 -82.9-156.9 172.6 15.6 38.2 18.7 7 19 A R G > S+ 0 0 41 462,-2.9 3,-1.3 -2,-0.3 7,-0.1 0.686 118.3 66.2 -60.0 -21.0 14.9 41.9 18.2 8 20 A S G 3 S+ 0 0 106 1,-0.3 -1,-0.3 461,-0.2 4,-0.1 0.634 87.1 69.2 -82.2 -9.7 11.3 41.3 17.4 9 21 A D G < S+ 0 0 73 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.473 98.9 65.0 -74.6 -2.3 10.7 40.2 20.9 10 22 A F S < S- 0 0 18 -3,-1.3 403,-0.0 -4,-0.1 0, 0.0 -0.771 94.1 -87.8-122.7 162.9 11.3 43.8 22.0 11 23 A P > - 0 0 49 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.261 42.1-111.5 -63.3 160.2 9.7 47.2 21.5 12 24 A A T 3 S+ 0 0 105 1,-0.3 -2,-0.0 -4,-0.1 -5,-0.0 0.893 115.1 51.4 -60.0 -44.8 10.7 49.3 18.5 13 25 A D T 3 S+ 0 0 96 2,-0.1 -1,-0.3 411,-0.0 410,-0.0 0.481 81.8 123.0 -75.7 0.1 12.6 51.9 20.5 14 26 A F < - 0 0 4 -3,-1.3 2,-0.4 -7,-0.1 410,-0.2 -0.337 54.0-140.8 -64.7 147.3 14.7 49.4 22.4 15 27 A I E -a 424 0A 16 408,-1.5 410,-2.0 63,-0.0 2,-0.3 -0.910 15.5-168.5-120.4 133.4 18.4 49.8 21.9 16 28 A M E +a 425 0A 0 -2,-0.4 64,-1.6 408,-0.2 63,-0.7 -0.924 24.7 138.3-118.0 147.0 21.2 47.2 21.5 17 29 A G E -ab 426 80A 1 408,-1.5 410,-2.5 -2,-0.3 2,-0.2 -0.921 37.7-126.0-167.2-173.7 24.9 48.0 21.8 18 30 A T E - b 0 81A 0 62,-0.9 64,-2.1 408,-0.3 2,-0.3 -0.754 25.8-158.3-140.8-179.6 28.4 47.1 22.9 19 31 A G E - b 0 82A 0 408,-0.5 411,-2.4 -2,-0.2 410,-0.5 -0.981 16.8-179.7-164.1 170.0 31.0 49.0 24.9 20 32 A S - 0 0 2 62,-1.3 2,-0.3 -2,-0.3 3,-0.1 -0.914 25.2-122.8-158.4 175.2 34.6 49.6 26.0 21 33 A S > - 0 0 0 -2,-0.3 4,-1.6 62,-0.2 3,-0.3 -0.955 28.0-111.8-134.0 160.4 36.5 52.0 28.3 22 34 A A H > S+ 0 0 2 -2,-0.3 4,-2.4 1,-0.3 3,-0.4 0.884 110.3 42.5 -60.8 -50.5 39.3 54.3 27.4 23 35 A Y H 4 S+ 0 0 9 105,-0.3 4,-0.3 1,-0.2 -1,-0.3 0.784 111.0 56.1 -72.6 -27.3 42.2 52.8 29.2 24 36 A Q H 4 S+ 0 0 2 -3,-0.3 410,-1.9 1,-0.1 36,-0.3 0.820 125.3 16.1 -71.5 -31.3 41.3 49.2 28.3 25 37 A I H < S+ 0 0 9 -4,-1.6 37,-2.1 -3,-0.4 35,-0.8 0.800 108.9 69.2-110.7 -37.4 41.3 49.9 24.5 26 38 A E < + 0 0 8 -4,-2.4 37,-2.4 -5,-0.3 38,-0.4 0.849 54.2 174.8 -58.2 -50.8 43.0 53.1 23.4 27 39 A G + 0 0 5 -5,-0.3 31,-0.3 -4,-0.3 -1,-0.1 -0.421 42.5 111.5 59.7-151.2 46.7 52.7 24.0 28 40 A G > + 0 0 3 29,-0.7 3,-1.4 2,-0.1 6,-0.3 0.911 43.4 165.8 53.3 43.5 48.5 55.8 22.6 29 41 A A T 3 S+ 0 0 4 28,-1.8 29,-0.1 1,-0.3 28,-0.1 0.874 76.2 23.0 -64.1 -41.1 49.1 56.4 26.3 30 42 A R T 3 S+ 0 0 139 27,-0.2 3,-0.3 3,-0.1 2,-0.3 -0.045 107.2 104.5-110.3 28.3 51.8 59.1 25.6 31 43 A D S X S+ 0 0 59 -3,-1.4 3,-1.6 1,-0.2 4,-0.0 -0.801 76.1 16.7-108.0 155.3 50.6 60.0 22.0 32 44 A G T 3 S- 0 0 14 -2,-0.3 -1,-0.2 1,-0.3 72,-0.1 0.826 130.7 -63.1 59.5 31.0 48.7 63.1 20.8 33 45 A G T 3 S+ 0 0 46 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.562 83.4 164.5 71.4 11.9 49.6 64.9 24.1 34 46 A R < - 0 0 17 -3,-1.6 55,-0.3 -6,-0.3 -1,-0.2 -0.322 28.1-140.3 -56.5 136.3 47.8 62.6 26.5 35 47 A G - 0 0 6 53,-3.9 53,-0.1 1,-0.1 58,-0.1 -0.686 29.9 -87.2 -93.1 162.7 48.8 63.0 30.2 36 48 A P - 0 0 70 0, 0.0 97,-2.5 0, 0.0 98,-0.5 -0.264 35.9-156.3 -69.4 141.5 49.2 60.0 32.6 37 49 A S B > -J 132 0B 0 95,-0.3 4,-1.8 96,-0.1 3,-0.3 -0.635 38.6 -96.5-102.5 176.3 46.4 58.6 34.6 38 50 A I H > S+ 0 0 4 93,-2.4 4,-3.0 1,-0.2 5,-0.2 0.866 125.2 58.9 -68.0 -27.1 46.7 56.7 37.9 39 51 A W H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 5,-0.3 0.880 102.1 53.7 -66.2 -34.1 46.5 53.4 35.9 40 52 A D H > S+ 0 0 9 -3,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.954 114.2 40.7 -60.0 -49.5 49.5 54.5 33.9 41 53 A T H X S+ 0 0 18 -4,-1.8 4,-3.0 2,-0.2 5,-0.4 0.932 114.3 51.7 -70.6 -41.6 51.5 55.0 37.0 42 54 A F H X S+ 0 0 10 -4,-3.0 4,-3.1 1,-0.2 7,-0.2 0.975 112.5 44.4 -58.9 -54.2 50.2 51.9 38.9 43 55 A T H < S+ 0 0 3 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.822 119.9 43.4 -60.5 -30.0 51.0 49.5 36.0 44 56 A H H < S+ 0 0 64 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.817 122.1 34.8 -88.5 -30.2 54.4 51.1 35.5 45 57 A R H < S+ 0 0 164 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.813 128.9 34.6 -92.0 -25.6 55.5 51.4 39.1 46 58 A R >< + 0 0 58 -4,-3.1 3,-1.9 -5,-0.4 -1,-0.2 -0.538 63.0 153.0-127.4 62.0 53.9 48.3 40.4 47 59 A P G > + 0 0 9 0, 0.0 3,-2.8 0, 0.0 6,-0.4 0.855 68.4 72.0 -63.7 -32.6 54.1 45.7 37.6 48 60 A D G 3 S+ 0 0 89 814,-0.5 4,-0.1 1,-0.3 814,-0.1 0.690 90.7 62.6 -52.9 -18.2 54.0 42.9 40.2 49 61 A M G < S+ 0 0 47 -3,-1.9 2,-0.5 -7,-0.2 -1,-0.3 0.420 95.4 69.2 -90.3 0.9 50.4 43.8 40.6 50 62 A I S X S- 0 0 6 -3,-2.8 3,-3.1 -7,-0.1 388,-0.2 -0.979 92.2-108.4-122.3 130.9 49.4 43.0 37.0 51 63 A R G > S+ 0 0 124 386,-3.3 3,-0.6 -2,-0.5 389,-0.4 -0.328 110.8 6.9 -51.9 117.3 49.3 39.5 35.5 52 64 A G G 3 S- 0 0 46 1,-0.2 -1,-0.3 -2,-0.1 -4,-0.1 0.289 113.1 -96.8 90.1 -9.6 52.3 39.4 33.2 53 65 A G G < S+ 0 0 10 -3,-3.1 -1,-0.2 -6,-0.4 -2,-0.1 0.845 81.0 145.5 67.8 30.9 53.5 42.8 34.4 54 66 A T < - 0 0 22 -3,-0.6 2,-0.3 -7,-0.2 -1,-0.2 -0.427 30.3-166.5 -98.8 175.8 51.8 44.4 31.5 55 67 A N - 0 0 8 -2,-0.1 4,-0.5 -3,-0.1 3,-0.4 -0.891 35.7-100.0-151.6 172.6 50.1 47.8 31.0 56 68 A G S S+ 0 0 1 -2,-0.3 -29,-0.3 1,-0.2 -27,-0.1 -0.128 73.1 122.8 -94.7 36.0 47.9 49.7 28.6 57 69 A D S S+ 0 0 3 868,-0.1 -28,-1.8 1,-0.1 -29,-0.7 0.925 102.5 2.6 -58.1 -42.0 50.6 51.7 26.9 58 70 A V S > S+ 0 0 12 867,-0.7 3,-2.9 -3,-0.4 5,-0.3 0.689 87.8 166.5-112.3 -35.1 49.4 50.2 23.5 59 71 A A T 3 S- 0 0 3 -4,-0.5 -34,-0.2 866,-0.3 -33,-0.1 -0.327 79.9 -32.6 52.9-130.3 46.5 48.1 24.7 60 72 A V T 3 S- 0 0 0 -35,-0.8 -1,-0.3 -36,-0.3 -34,-0.1 0.133 86.3-119.0-104.8 20.5 44.6 47.1 21.5 61 73 A D X> + 0 0 27 -3,-2.9 4,-2.6 1,-0.1 3,-0.8 0.712 58.2 152.6 59.1 30.6 45.6 50.4 19.8 62 74 A S H 3> + 0 0 1 -37,-2.1 4,-0.7 1,-0.2 -36,-0.2 0.665 66.0 73.5 -62.0 -13.8 42.1 51.8 19.2 63 75 A Y H 34 S+ 0 0 26 -37,-2.4 -1,-0.2 -38,-0.3 3,-0.2 0.962 114.5 21.6 -61.9 -46.6 43.7 55.2 19.4 64 76 A H H <4 S+ 0 0 98 -3,-0.8 3,-0.4 -38,-0.4 -2,-0.2 0.760 128.8 48.8 -88.0 -27.9 45.2 54.5 15.9 65 77 A L H >X + 0 0 44 -4,-2.6 4,-1.8 1,-0.2 3,-0.9 0.207 68.5 117.5-102.9 15.5 42.8 51.8 14.7 66 78 A Y H 3X + 0 0 35 -4,-0.7 4,-2.4 1,-0.2 -1,-0.2 0.784 69.7 62.0 -57.2 -27.5 39.5 53.5 15.5 67 79 A K H 3> S+ 0 0 158 -3,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.932 106.6 47.5 -63.9 -38.9 38.5 53.6 11.8 68 80 A E H <> S+ 0 0 88 -3,-0.9 4,-2.7 2,-0.2 -2,-0.2 0.922 109.2 52.1 -64.9 -43.8 38.6 49.8 11.9 69 81 A D H X S+ 0 0 6 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.883 109.3 52.1 -59.0 -37.5 36.6 49.6 15.1 70 82 A V H X S+ 0 0 10 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.883 106.8 51.5 -68.9 -34.0 34.0 51.7 13.5 71 83 A N H X S+ 0 0 78 -4,-1.6 4,-3.5 2,-0.2 5,-0.2 0.962 109.0 51.0 -66.3 -48.6 33.8 49.4 10.5 72 84 A I H X S+ 0 0 28 -4,-2.7 4,-3.0 1,-0.2 -2,-0.2 0.945 110.3 50.0 -48.2 -50.4 33.3 46.5 12.8 73 85 A L H X S+ 0 0 6 -4,-2.4 4,-1.5 1,-0.2 5,-0.5 0.873 110.2 50.0 -60.3 -39.4 30.5 48.4 14.6 74 86 A K H < S+ 0 0 86 -4,-2.3 3,-0.4 2,-0.2 -1,-0.2 0.957 112.5 46.9 -65.3 -47.3 29.0 49.1 11.2 75 87 A N H < S+ 0 0 94 -4,-3.5 -2,-0.2 1,-0.2 -1,-0.2 0.908 106.8 58.0 -59.8 -36.4 29.2 45.5 10.2 76 88 A L H < S- 0 0 10 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.849 94.5-151.1 -66.9 -32.5 27.8 44.4 13.6 77 89 A G < + 0 0 9 -4,-1.5 395,-3.4 -3,-0.4 -3,-0.1 0.626 39.3 141.8 78.9 13.8 24.6 46.5 12.9 78 90 A L - 0 0 8 -5,-0.5 -1,-0.2 393,-0.2 -61,-0.1 -0.431 56.6-116.3 -87.6 167.1 23.5 47.4 16.5 79 91 A D S S+ 0 0 30 -63,-0.7 42,-2.7 -2,-0.1 2,-0.3 0.739 81.6 22.4 -74.2 -26.5 22.1 50.8 17.5 80 92 A A E -bc 17 121A 2 -64,-1.6 -62,-0.9 40,-0.2 2,-0.4 -0.944 49.8-152.3-151.5 158.5 24.6 52.1 19.9 81 93 A Y E -bc 18 122A 5 40,-2.2 42,-2.9 -2,-0.3 2,-0.5 -0.999 13.5-153.9-138.6 134.0 28.1 52.1 21.2 82 94 A R E +bc 19 123A 2 -64,-2.1 -62,-1.3 -2,-0.4 2,-0.3 -0.900 27.6 151.7-112.3 126.2 29.2 53.0 24.7 83 95 A F E - c 0 124A 7 40,-2.0 42,-2.7 -2,-0.5 2,-0.3 -0.946 32.2-127.8-147.0 169.9 32.7 54.3 25.3 84 96 A S E - c 0 125A 3 -2,-0.3 2,-0.3 40,-0.2 42,-0.2 -0.892 17.0-122.0-122.5 159.4 34.4 56.6 27.8 85 97 A I - 0 0 0 40,-2.0 2,-1.0 -2,-0.3 43,-0.3 -0.753 23.6-123.7 -95.2 140.1 36.7 59.6 27.4 86 98 A S >> - 0 0 1 -2,-0.3 3,-3.2 1,-0.2 4,-1.6 -0.741 18.0-154.2 -85.8 104.2 40.1 59.7 28.9 87 99 A W H 3> S+ 0 0 0 -2,-1.0 4,-2.9 39,-0.3 -1,-0.2 0.849 94.5 48.1 -41.5 -49.2 40.2 62.7 31.2 88 100 A S H 34 S+ 0 0 0 42,-0.5 -53,-3.9 1,-0.2 -1,-0.3 0.457 103.0 63.1 -82.5 -2.4 43.9 63.2 31.0 89 101 A R H <4 S+ 0 0 1 -3,-3.2 15,-0.3 -55,-0.3 -1,-0.2 0.877 115.6 30.4 -77.7 -50.6 43.8 62.9 27.2 90 102 A V H < S+ 0 0 1 -4,-1.6 11,-2.8 1,-0.3 -2,-0.2 0.854 139.0 25.8 -75.1 -34.1 41.6 66.0 26.9 91 103 A L S >< S- 0 0 0 -4,-2.9 3,-2.3 -5,-0.3 -1,-0.3 -0.834 70.1-174.6-128.1 93.4 43.2 67.7 30.0 92 104 A P T 3 S+ 0 0 37 0, 0.0 42,-0.3 0, 0.0 -4,-0.1 0.664 88.1 42.9 -68.9 -16.4 46.6 66.2 30.5 93 105 A G T 3 S- 0 0 16 6,-0.5 2,-3.1 2,-0.3 4,-0.1 0.083 108.0-126.3-110.3 15.2 47.1 68.1 33.8 94 106 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 -7,-0.1 60,-0.1 -0.044 85.7 69.9 70.6 -44.2 43.6 67.2 34.9 95 107 A R S > S- 0 0 84 -2,-3.1 3,-2.6 1,-0.1 -2,-0.3 -0.779 94.1-107.0-107.2 159.9 42.7 70.8 35.6 96 108 A L G > S+ 0 0 79 1,-0.3 3,-2.2 -2,-0.3 -1,-0.1 0.828 115.9 58.5 -47.6 -44.9 42.2 73.7 33.2 97 109 A S G 3 S+ 0 0 95 1,-0.3 -1,-0.3 -4,-0.1 3,-0.1 0.566 92.4 71.1 -69.3 -5.4 45.5 75.5 34.0 98 110 A G G < S- 0 0 42 -3,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.560 117.9 -91.7 -85.7 -5.3 47.3 72.3 33.0 99 111 A G < - 0 0 34 -3,-2.2 2,-0.5 -4,-0.2 -6,-0.5 0.080 28.1-105.3 109.4 140.2 46.5 73.0 29.3 100 112 A V - 0 0 62 -9,-0.1 2,-1.0 -8,-0.1 -9,-0.2 -0.881 31.2-139.8 -98.4 128.1 43.6 72.0 27.0 101 113 A N >> - 0 0 21 -11,-2.8 4,-2.0 -2,-0.5 3,-0.7 -0.742 18.4-175.9 -97.8 96.5 44.7 69.3 24.5 102 114 A K H 3> S+ 0 0 135 -2,-1.0 4,-2.8 1,-0.2 -1,-0.2 0.876 83.6 58.0 -53.0 -43.0 43.2 70.0 21.0 103 115 A E H 3> S+ 0 0 110 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.839 106.6 47.3 -61.5 -32.0 44.6 66.8 19.6 104 116 A G H <> S+ 0 0 0 -3,-0.7 4,-1.9 -15,-0.3 -1,-0.2 0.902 111.9 50.3 -78.9 -39.2 42.8 64.7 22.2 105 117 A I H X S+ 0 0 8 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.906 108.4 53.6 -57.9 -43.8 39.6 66.6 21.5 106 118 A N H X S+ 0 0 89 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.927 104.4 55.9 -59.4 -44.7 40.1 66.0 17.8 107 119 A Y H X S+ 0 0 13 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.955 109.6 44.0 -50.5 -55.7 40.4 62.3 18.4 108 120 A Y H X S+ 0 0 0 -4,-1.9 4,-3.0 1,-0.2 -1,-0.2 0.847 112.0 54.0 -62.3 -32.6 37.0 62.0 20.1 109 121 A N H X S+ 0 0 30 -4,-1.9 4,-3.0 2,-0.2 5,-0.3 0.932 110.0 47.0 -66.7 -41.7 35.4 64.3 17.5 110 122 A N H X S+ 0 0 58 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.948 113.7 48.4 -61.7 -46.9 36.7 61.9 14.7 111 123 A L H X S+ 0 0 11 -4,-2.7 4,-2.2 -5,-0.2 -2,-0.2 0.954 114.9 45.6 -57.4 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37.8-104.4 -67.9 133.1 42.2 59.8 37.3 132 144 A P B >> -J 37 0B 0 0, 0.0 4,-2.0 0, 0.0 3,-1.1 -0.368 22.0-135.5 -58.5 126.8 44.7 62.2 36.0 133 145 A Q H 3> S+ 0 0 22 -97,-2.5 4,-2.5 1,-0.2 5,-0.2 0.799 101.3 64.7 -52.6 -29.7 48.0 61.6 37.8 134 146 A A H 3> S+ 0 0 43 -98,-0.5 4,-1.5 -42,-0.3 -1,-0.2 0.868 106.6 40.5 -66.4 -37.9 48.4 65.4 38.2 135 147 A L H <> S+ 0 0 0 -3,-1.1 4,-2.3 2,-0.2 6,-1.6 0.876 112.4 54.6 -78.6 -42.0 45.4 65.7 40.4 136 148 A E H X S+ 0 0 26 -4,-2.0 4,-1.7 4,-0.3 -2,-0.2 0.920 115.5 41.8 -54.4 -43.6 46.1 62.5 42.3 137 149 A D H < S+ 0 0 107 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.798 113.8 50.3 -76.1 -33.2 49.6 63.9 43.1 138 150 A E H < S- 0 0 91 -4,-1.5 -2,-0.2 -5,-0.2 -3,-0.2 0.925 138.5 -8.7 -76.0 -42.1 48.5 67.5 43.8 139 151 A Y H < S- 0 0 28 -4,-2.3 5,-0.2 -5,-0.1 7,-0.2 0.175 102.0 -87.8-145.3 25.0 45.8 66.7 46.4 140 152 A G >< - 0 0 21 -4,-1.7 3,-2.6 -5,-0.3 -4,-0.3 0.685 55.5-119.3 73.7 21.2 45.1 62.9 46.5 141 153 A G G > S+ 0 0 0 -6,-1.6 3,-1.7 1,-0.3 6,-0.6 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108.9 52.4 -54.3 -37.0 35.6 67.1 37.6 152 164 A C H X S+ 0 0 22 -4,-1.1 4,-2.1 2,-0.2 -1,-0.2 0.900 107.1 49.4 -65.3 -44.9 33.1 69.8 36.8 153 165 A E H X S+ 0 0 78 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.943 112.6 50.4 -57.6 -47.4 35.5 71.8 34.6 154 166 A Y H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.905 110.8 48.1 -55.8 -45.3 36.2 68.5 32.8 155 167 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.856 108.3 53.5 -69.0 -34.9 32.6 67.8 32.3 156 168 A E H X S+ 0 0 65 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.914 106.3 52.9 -68.9 -41.9 31.8 71.2 31.0 157 169 A L H X S+ 0 0 23 -4,-2.1 4,-3.1 2,-0.2 5,-0.3 0.948 110.4 49.0 -51.9 -50.5 34.5 71.0 28.3 158 170 A C H X>S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 5,-0.5 0.911 112.1 46.6 -61.3 -45.3 33.0 67.6 27.2 159 171 A F H X5S+ 0 0 0 -4,-2.3 4,-1.3 3,-0.2 -1,-0.2 0.870 115.4 47.8 -64.3 -36.0 29.5 69.0 27.0 160 172 A W H <5S+ 0 0 178 -4,-2.3 4,-0.3 -5,-0.2 -2,-0.2 0.962 118.7 37.1 -70.6 -52.6 30.8 72.0 25.1 161 173 A E H <5S+ 0 0 41 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.831 135.9 15.5 -65.4 -36.6 32.9 70.2 22.6 162 174 A F H >X5S+ 0 0 1 -4,-2.5 4,-3.0 -5,-0.3 3,-2.0 0.572 93.7 95.0-121.7 -14.5 30.7 67.1 22.0 163 175 A G T 3<> + 0 0 20 63,-2.4 4,-1.1 -2,-0.5 3,-0.6 0.903 66.9 170.6 51.3 50.8 31.2 51.4 38.2 175 187 A P H 3> S+ 0 0 2 0, 0.0 4,-2.8 0, 0.0 3,-0.4 0.873 70.6 67.8 -61.2 -31.2 32.2 53.7 40.9 176 188 A W H 3> S+ 0 0 49 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.914 100.4 47.1 -48.8 -48.0 31.8 50.9 43.5 177 189 A T H <> S+ 0 0 14 -3,-0.6 4,-1.9 1,-0.2 5,-0.4 0.815 110.7 52.1 -71.8 -28.9 34.7 49.0 42.0 178 190 A F H X S+ 0 0 3 -4,-1.1 4,-1.7 -3,-0.4 5,-0.3 0.957 113.8 42.3 -71.6 -50.6 36.9 52.0 42.0 179 191 A S H X>S+ 0 0 0 -4,-2.8 4,-2.5 3,-0.2 5,-0.7 0.984 119.9 42.0 -57.3 -57.8 36.2 52.8 45.6 180 192 A V H X>S+ 0 0 4 -4,-2.8 5,-2.4 1,-0.2 4,-1.8 0.909 123.9 32.8 -61.7 -50.9 36.5 49.2 46.9 181 193 A H H <5S+ 0 0 47 -4,-1.9 7,-2.3 -5,-0.3 6,-0.4 0.706 121.1 50.6 -86.8 -17.6 39.5 48.0 44.9 182 194 A G H <5S+ 0 0 0 -4,-1.7 10,-2.7 -5,-0.4 -2,-0.2 0.877 132.2 9.4 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T - 0 0 111 1,-0.1 -4,-1.1 -4,-0.0 -3,-0.2 0.389 360.0 -63.5-165.1 -12.9 49.3 54.8 53.3 198 233 A G - 0 0 19 -6,-0.2 -14,-0.1 -5,-0.1 -1,-0.1 -0.361 31.1-142.3 128.6 151.2 45.6 54.0 53.2 199 234 A N >> - 0 0 73 -16,-0.2 4,-2.2 -2,-0.1 3,-1.5 -0.789 0.7-164.0-150.0 101.5 42.8 53.0 55.5 200 235 A P T 34 S+ 0 0 27 0, 0.0 126,-1.9 0, 0.0 125,-0.2 0.682 92.6 59.9 -59.7 -16.2 40.3 50.5 54.3 201 236 A G T 34 S+ 0 0 0 123,-0.4 124,-0.2 124,-0.3 -17,-0.1 0.754 123.3 10.7 -83.9 -25.1 38.1 51.6 57.1 202 237 A T T X> S+ 0 0 39 -3,-1.5 4,-1.4 122,-0.1 3,-0.9 0.747 114.7 64.1-120.5 -46.4 37.8 55.3 56.2 203 238 A E H >X S+ 0 0 23 -4,-2.2 4,-2.8 1,-0.3 3,-0.8 0.918 97.5 55.8 -57.0 -50.1 39.1 56.0 52.7 204 239 A P H 3> S+ 0 0 0 0, 0.0 4,-2.0 0, 0.0 -1,-0.3 0.834 108.2 51.2 -50.7 -34.5 36.6 54.0 50.7 205 240 A Y H <> S+ 0 0 0 -3,-0.9 4,-1.5 2,-0.2 -2,-0.2 0.854 112.6 44.7 -75.3 -33.1 33.8 55.9 52.4 206 241 A W H S+ 0 0 0 -4,-2.4 5,-2.2 1,-0.2 4,-1.5 0.924 114.9 48.2 -62.1 -44.3 24.3 69.7 32.6 223 258 A K H <5S+ 0 0 74 -4,-2.5 5,-0.2 1,-0.2 -1,-0.2 0.827 119.3 35.9 -71.6 -32.4 20.8 70.4 33.6 224 259 A N H <5S+ 0 0 122 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.730 129.8 27.5 -91.7 -27.0 21.1 74.1 34.2 225 260 A K H <5S+ 0 0 139 -4,-2.1 -2,-0.2 -5,-0.3 -3,-0.2 0.321 131.7 14.9-120.6 4.8 23.6 75.0 31.5 226 261 A F T X>S+ 0 0 23 -4,-1.5 4,-3.2 -5,-0.2 5,-0.5 0.529 96.6 81.9-150.8 -32.2 23.3 72.6 28.6 227 262 A Q H >> - 0 0 40 1,-0.2 4,-2.2 2,-0.1 3,-0.6 -0.222 57.4-162.0 -46.9 100.5 16.7 31.9 57.8 251 286 A A H 3> S+ 0 0 73 -2,-0.3 4,-1.5 1,-0.3 -1,-0.2 0.782 95.1 61.5 -55.7 -25.6 15.2 35.5 58.2 252 287 A S H 3> S+ 0 0 58 2,-0.2 4,-1.5 1,-0.2 -1,-0.3 0.920 104.0 45.9 -62.9 -45.3 18.8 36.2 59.4 253 288 A D H <> S+ 0 0 8 -3,-0.6 4,-1.8 1,-0.2 -2,-0.2 0.857 107.9 57.6 -66.9 -37.6 20.1 35.2 55.9 254 289 A V H X S+ 0 0 68 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.867 108.9 45.4 -61.2 -36.6 17.4 37.2 54.2 255 290 A E H X S+ 0 0 135 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.787 106.9 57.8 -79.5 -29.0 18.6 40.4 56.0 256 291 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