==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-MAY-12 4ATD . 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 . 938 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35085.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 692 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 105 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 3.6 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 52 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 103 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 313 33.4 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 12 0 0 6 2 3 2 0 0 0 4 2 3 1 0 1 1 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 7 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 . 4 2 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 . 2 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 0 128 0, 0.0 3,-2.0 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 95.8 38.5 24.5 72.6 2 14 A A G > + 0 0 14 1,-0.3 3,-1.6 2,-0.2 407,-0.1 0.726 360.0 72.5 -57.7 -25.5 35.8 24.8 75.2 3 15 A T G 3 S+ 0 0 85 1,-0.3 -1,-0.3 403,-0.0 403,-0.0 0.747 98.2 52.1 -66.6 -18.0 33.9 21.6 74.0 4 16 A R G < S+ 0 0 194 -3,-2.0 -1,-0.3 2,-0.0 -2,-0.2 0.555 78.5 128.3 -90.4 -9.0 36.8 19.6 75.6 5 17 A I < + 0 0 7 -3,-1.6 2,-0.3 -4,-0.3 404,-0.1 -0.179 33.1 152.1 -56.8 137.1 36.6 21.3 79.1 6 18 A S > - 0 0 26 402,-0.1 3,-2.8 463,-0.1 4,-0.3 -0.969 60.7 -79.1-154.8 171.7 36.4 18.8 82.0 7 19 A R G > S+ 0 0 36 461,-2.5 3,-1.6 -2,-0.3 7,-0.1 0.760 119.2 66.9 -44.6 -30.1 37.2 18.0 85.5 8 20 A S G 3 S+ 0 0 102 460,-0.3 -1,-0.3 1,-0.3 4,-0.1 0.611 91.2 62.2 -84.5 -0.4 40.8 17.2 84.6 9 21 A D G < S+ 0 0 72 -3,-2.8 -1,-0.3 2,-0.1 -2,-0.2 0.472 101.9 66.4 -88.9 -3.7 41.4 21.0 83.7 10 22 A F S < S- 0 0 16 -3,-1.6 402,-0.0 -4,-0.3 4,-0.0 -0.779 96.2 -84.7-119.9 157.3 40.6 21.9 87.4 11 23 A P > - 0 0 58 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 -0.252 44.8-109.9 -55.6 149.8 42.2 21.3 90.8 12 24 A A T 3 S+ 0 0 94 1,-0.3 -2,-0.0 -4,-0.1 -5,-0.0 0.792 117.5 45.7 -47.9 -39.6 41.4 18.0 92.6 13 25 A D T 3 S+ 0 0 98 2,-0.1 -1,-0.3 410,-0.0 2,-0.1 0.315 80.6 131.0 -94.9 7.6 39.3 19.7 95.3 14 26 A F < - 0 0 2 -3,-2.1 2,-0.4 -7,-0.1 409,-0.2 -0.435 53.6-133.7 -67.1 134.5 37.3 22.0 92.8 15 27 A I E -a 423 0A 13 407,-2.4 409,-2.0 -2,-0.1 2,-0.4 -0.773 21.0-172.8 -99.8 130.3 33.6 21.8 93.5 16 28 A M E +a 424 0A 0 -2,-0.4 64,-1.6 407,-0.2 63,-0.6 -0.944 23.4 137.0-112.3 139.6 30.9 21.3 90.8 17 29 A G E -ab 425 80A 1 407,-2.2 409,-2.7 -2,-0.4 2,-0.3 -0.905 39.9-119.8-158.9-164.0 27.2 21.5 91.5 18 30 A T E -ab 426 81A 0 62,-1.0 64,-2.8 407,-0.3 2,-0.3 -0.857 27.2-138.5-145.4 169.5 23.8 22.8 90.6 19 31 A G E + b 0 82A 0 407,-1.1 410,-2.6 -2,-0.3 411,-0.4 -0.834 21.3 166.7-139.8 165.9 21.2 25.0 92.3 20 32 A S - 0 0 2 62,-1.1 2,-0.3 -2,-0.3 3,-0.1 -0.925 23.5-133.9-158.8 175.6 17.6 25.8 93.2 21 33 A S > - 0 0 0 -2,-0.3 4,-1.6 62,-0.2 5,-0.3 -0.975 26.6-114.7-140.4 155.1 15.8 28.0 95.6 22 34 A A H > S+ 0 0 2 -2,-0.3 4,-2.1 1,-0.2 3,-0.4 0.882 111.3 44.4 -60.7 -46.7 12.9 27.1 97.9 23 35 A Y H 4 S+ 0 0 6 105,-0.3 4,-0.3 1,-0.2 -1,-0.2 0.857 112.5 54.6 -69.4 -31.9 10.1 29.1 96.4 24 36 A Q H 4 S+ 0 0 1 -3,-0.1 409,-1.9 1,-0.1 -1,-0.2 0.797 126.9 11.4 -73.0 -29.9 11.1 28.1 92.8 25 37 A I H < S+ 0 0 6 -4,-1.6 37,-2.5 -3,-0.4 35,-0.7 0.696 108.6 73.4-116.7 -30.3 11.0 24.3 93.3 26 38 A E < + 0 0 7 -4,-2.1 37,-2.7 -5,-0.3 38,-0.4 0.867 53.5 176.0 -65.1 -46.4 9.4 23.2 96.6 27 39 A G + 0 0 4 -5,-0.4 31,-0.3 -4,-0.3 -1,-0.1 -0.428 44.3 110.5 58.3-146.3 5.6 23.7 96.3 28 40 A G > + 0 0 1 29,-0.4 3,-2.0 1,-0.1 6,-0.3 0.879 43.9 164.1 45.6 40.7 3.9 22.4 99.4 29 41 A A T 3 S+ 0 0 5 28,-2.0 -1,-0.1 1,-0.3 29,-0.1 0.802 78.1 20.1 -63.2 -32.3 3.3 26.2 100.0 30 42 A R T 3 S+ 0 0 171 27,-0.3 3,-0.3 6,-0.0 -1,-0.3 -0.044 108.9 104.7-119.2 25.4 0.6 25.5 102.6 31 43 A D S X S+ 0 0 60 -3,-2.0 3,-1.7 1,-0.2 -4,-0.0 -0.780 77.0 15.7-107.6 155.1 1.7 21.9 103.4 32 44 A G T 3 S- 0 0 18 -2,-0.3 -1,-0.2 1,-0.3 75,-0.1 0.839 130.9 -60.8 62.7 30.7 3.6 20.6 106.5 33 45 A G T 3 S+ 0 0 46 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.483 85.8 159.8 73.2 6.3 2.9 23.9 108.4 34 46 A R < - 0 0 16 -3,-1.7 55,-0.3 -6,-0.3 -1,-0.2 -0.361 29.1-144.1 -59.3 133.9 4.6 26.4 106.1 35 47 A G - 0 0 7 53,-3.2 53,-0.1 1,-0.1 58,-0.1 -0.628 30.1 -83.1 -91.6 164.2 3.5 30.0 106.4 36 48 A P - 0 0 70 0, 0.0 97,-2.8 0, 0.0 98,-0.5 -0.283 35.4-155.2 -74.1 144.4 3.2 32.4 103.5 37 49 A S B > -J 132 0B 0 95,-0.3 4,-1.9 96,-0.1 3,-0.4 -0.648 38.1 -99.4-100.0 171.0 6.0 34.4 102.0 38 50 A I H > S+ 0 0 3 93,-2.4 4,-3.0 -2,-0.2 5,-0.2 0.817 125.2 59.3 -60.3 -25.9 5.6 37.7 100.2 39 51 A W H > S+ 0 0 0 92,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.865 102.3 51.7 -74.5 -32.7 6.0 35.7 97.0 40 52 A D H > S+ 0 0 11 -3,-0.4 4,-2.0 2,-0.2 5,-0.2 0.973 115.5 42.4 -55.8 -53.6 2.8 33.7 97.9 41 53 A T H X S+ 0 0 20 -4,-1.9 4,-3.1 2,-0.2 5,-0.4 0.900 113.8 49.9 -66.0 -44.3 1.0 36.9 98.5 42 54 A F H X S+ 0 0 8 -4,-3.0 4,-2.6 1,-0.2 7,-0.2 0.951 113.7 45.8 -61.7 -51.0 2.3 38.7 95.3 43 55 A T H < S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.843 119.9 40.0 -64.9 -34.6 1.5 35.8 93.0 44 56 A H H < S+ 0 0 69 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.838 122.5 38.1 -82.8 -35.6 -2.1 35.3 94.5 45 57 A R H < S+ 0 0 166 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.801 131.2 27.4 -83.8 -29.5 -3.1 38.9 94.9 46 58 A R >< + 0 0 75 -4,-2.6 3,-2.2 -5,-0.4 -1,-0.2 -0.541 63.6 157.4-129.7 65.4 -1.5 40.2 91.7 47 59 A P G > + 0 0 10 0, 0.0 3,-1.5 0, 0.0 6,-0.3 0.723 69.2 74.8 -69.1 -12.6 -1.4 37.3 89.2 48 60 A D G 3 S+ 0 0 92 812,-0.4 4,-0.1 1,-0.3 812,-0.1 0.661 86.5 64.3 -64.9 -17.7 -1.2 39.9 86.4 49 61 A M G < S+ 0 0 27 -3,-2.2 2,-0.4 -7,-0.2 -1,-0.3 0.447 95.8 69.5 -80.6 -3.7 2.4 40.4 87.5 50 62 A I S X S- 0 0 6 -3,-1.5 3,-2.3 -4,-0.1 2,-0.4 -0.963 91.3-114.1-124.2 128.3 3.3 36.8 86.5 51 63 A R G > S+ 0 0 148 385,-2.7 3,-0.5 -2,-0.4 388,-0.3 -0.459 109.5 9.7 -59.2 116.4 3.4 35.5 82.9 52 64 A G G 3 S- 0 0 45 -2,-0.4 -1,-0.3 1,-0.2 -4,-0.1 0.283 113.1-100.2 91.5 -9.9 0.6 33.0 82.7 53 65 A G G < S+ 0 0 8 -3,-2.3 -1,-0.2 -6,-0.3 -2,-0.1 0.722 78.5 144.7 71.3 22.0 -0.8 34.1 86.2 54 66 A T < - 0 0 27 -3,-0.5 2,-0.3 -7,-0.1 -1,-0.2 -0.159 28.5-167.7 -90.5-176.4 0.8 31.1 87.9 55 67 A N > - 0 0 7 868,-0.1 4,-0.6 4,-0.0 3,-0.4 -0.900 35.4 -95.3-160.4 179.8 2.5 30.8 91.3 56 68 A G T 4 S+ 0 0 1 -2,-0.3 -29,-0.3 1,-0.2 -27,-0.2 0.115 76.6 115.6-100.1 23.6 4.6 28.6 93.5 57 69 A D T 4 S+ 0 0 6 1,-0.1 -28,-2.0 -29,-0.1 -29,-0.4 0.883 106.0 0.5 -54.4 -44.2 1.9 26.7 95.4 58 70 A V T >4 S+ 0 0 8 865,-0.6 3,-2.8 -3,-0.4 5,-0.2 0.622 86.2 166.6-113.1 -36.5 3.0 23.4 93.8 59 71 A A T 3< S- 0 0 4 -4,-0.6 -34,-0.2 864,-0.3 -33,-0.1 -0.291 81.6 -32.4 52.6-124.2 6.0 24.6 91.6 60 72 A V T 3 S- 0 0 0 -35,-0.7 -1,-0.3 -36,-0.1 -34,-0.1 0.190 87.0-118.3-111.7 16.6 7.8 21.4 90.7 61 73 A D X> + 0 0 28 -3,-2.8 4,-2.8 1,-0.1 3,-0.7 0.742 58.7 152.7 63.3 31.1 6.9 19.7 94.0 62 74 A S H 3> + 0 0 0 -37,-2.5 4,-0.6 1,-0.2 -36,-0.2 0.720 66.3 73.9 -63.0 -20.4 10.4 19.1 95.4 63 75 A Y H 34 S+ 0 0 23 -37,-2.7 3,-0.3 -38,-0.3 -1,-0.2 0.947 115.6 19.4 -50.7 -52.6 8.7 19.3 98.8 64 76 A H H <4 S+ 0 0 101 -3,-0.7 3,-0.4 -38,-0.4 -2,-0.2 0.757 129.0 51.7 -88.8 -25.5 7.2 15.8 98.2 65 77 A L H >X + 0 0 54 -4,-2.8 4,-2.0 -39,-0.2 3,-1.1 0.192 69.1 118.0 -95.1 18.2 9.6 14.7 95.4 66 78 A Y H 3X S+ 0 0 39 -4,-0.6 4,-2.7 1,-0.3 -1,-0.2 0.829 71.3 58.7 -60.3 -32.7 12.9 15.4 97.2 67 79 A K H 3> S+ 0 0 151 -3,-0.4 4,-2.2 1,-0.2 -1,-0.3 0.882 106.4 48.6 -60.8 -37.1 13.9 11.8 97.2 68 80 A E H <> S+ 0 0 79 -3,-1.1 4,-3.0 2,-0.2 -2,-0.2 0.893 109.8 51.7 -69.3 -41.4 13.7 11.9 93.3 69 81 A D H X S+ 0 0 3 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.931 110.7 48.9 -62.0 -42.7 15.8 15.1 93.2 70 82 A V H X S+ 0 0 7 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.910 110.9 50.2 -58.5 -43.2 18.4 13.4 95.4 71 83 A N H X S+ 0 0 69 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.928 110.8 49.1 -61.7 -46.3 18.4 10.4 93.1 72 84 A I H X S+ 0 0 20 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.922 110.2 51.5 -55.0 -45.2 18.9 12.6 90.1 73 85 A L H X>S+ 0 0 4 -4,-2.5 4,-1.7 1,-0.2 5,-0.6 0.863 109.5 50.6 -62.6 -38.7 21.7 14.4 91.8 74 86 A K H <5S+ 0 0 90 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.938 111.9 45.3 -62.5 -51.7 23.3 11.1 92.6 75 87 A N H <5S+ 0 0 93 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.869 108.5 58.2 -61.2 -37.3 23.1 9.9 88.9 76 88 A L H <5S- 0 0 8 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.890 95.5-153.5 -61.2 -38.2 24.4 13.4 87.8 77 89 A G T <5 + 0 0 14 -4,-1.7 394,-1.0 1,-0.2 -3,-0.1 0.666 38.8 142.6 82.9 12.3 27.5 12.7 89.9 78 90 A L < - 0 0 9 -5,-0.6 -1,-0.2 392,-0.2 -61,-0.1 -0.498 56.4-118.3 -84.8 160.2 28.5 16.3 90.7 79 91 A D S S+ 0 0 17 -63,-0.6 42,-2.8 41,-0.1 2,-0.3 0.629 80.5 25.0 -69.9 -24.4 30.0 17.2 94.3 80 92 A A E -bc 17 121A 1 -64,-1.6 -62,-1.0 40,-0.3 2,-0.4 -0.982 51.1-150.3-150.9 159.2 27.4 19.6 95.6 81 93 A Y E -bc 18 122A 4 40,-2.6 42,-2.4 -2,-0.3 2,-0.5 -0.992 13.1-153.4-138.2 124.4 23.9 21.0 95.6 82 94 A R E +bc 19 123A 0 -64,-2.8 -62,-1.1 -2,-0.4 2,-0.3 -0.840 30.9 151.2 -98.4 123.3 23.0 24.7 96.4 83 95 A F E - c 0 124A 5 40,-2.1 42,-2.3 -2,-0.5 2,-0.3 -0.927 33.2-126.5-141.7 172.6 19.4 25.1 97.8 84 96 A S E - c 0 125A 2 -2,-0.3 2,-0.5 40,-0.2 42,-0.2 -0.849 14.4-123.4-122.4 158.6 17.7 27.6 100.1 85 97 A I - 0 0 0 40,-2.4 2,-1.0 -2,-0.3 43,-0.4 -0.837 25.2-126.9 -94.9 132.1 15.7 27.3 103.2 86 98 A S >> - 0 0 1 -2,-0.5 3,-2.0 1,-0.2 4,-1.6 -0.738 16.3-152.7 -79.6 111.3 12.2 28.8 103.1 87 99 A W H 3> S+ 0 0 0 -2,-1.0 4,-2.6 39,-0.3 3,-0.3 0.894 94.8 49.0 -49.9 -49.5 12.3 31.1 106.2 88 100 A S H 34 S+ 0 0 0 42,-0.6 -53,-3.2 1,-0.2 -1,-0.3 0.519 103.1 63.7 -78.6 -1.8 8.4 30.8 106.6 89 101 A R H <4 S+ 0 0 0 -3,-2.0 15,-0.3 -55,-0.3 -1,-0.2 0.877 114.4 29.9 -78.6 -46.1 8.6 27.0 106.3 90 102 A V H < S+ 0 0 1 -4,-1.6 11,-2.8 -3,-0.3 -2,-0.2 0.805 139.1 26.5 -79.9 -28.6 10.7 26.7 109.5 91 103 A L S >< S- 0 0 0 -4,-2.6 3,-2.6 -5,-0.3 -1,-0.3 -0.795 70.4-171.5-131.6 90.6 9.1 29.8 111.2 92 104 A P T 3 S+ 0 0 34 0, 0.0 42,-0.4 0, 0.0 41,-0.1 0.729 90.9 39.0 -61.1 -26.1 5.7 30.4 109.7 93 105 A G T 3 S- 0 0 15 6,-0.4 2,-2.0 2,-0.3 4,-0.1 0.189 108.7-126.7-103.7 9.9 5.3 33.8 111.4 94 106 A G S < S+ 0 0 1 -3,-2.6 2,-0.2 -7,-0.2 60,-0.1 -0.155 85.3 72.6 76.3 -48.1 8.9 34.6 110.7 95 107 A R S > S- 0 0 80 -2,-2.0 3,-2.5 1,-0.1 -2,-0.3 -0.694 96.7-107.1 -92.8 159.8 9.8 35.5 114.4 96 108 A L G > S+ 0 0 80 1,-0.3 3,-2.0 -2,-0.2 -1,-0.1 0.816 116.9 67.4 -52.5 -33.2 10.2 32.9 117.1 97 109 A S G 3 S+ 0 0 90 1,-0.3 -1,-0.3 -4,-0.1 3,-0.1 0.602 89.9 63.9 -66.6 -9.7 6.8 34.1 118.6 98 110 A G G < S- 0 0 41 -3,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.386 118.8 -99.8 -89.4 1.5 5.0 32.7 115.5 99 111 A G < - 0 0 34 -3,-2.0 2,-0.5 -4,-0.2 -6,-0.4 0.085 26.9 -95.0 95.8 149.3 6.1 29.2 116.5 100 112 A V - 0 0 63 -9,-0.1 2,-1.0 -8,-0.1 -9,-0.2 -0.919 33.0-139.3-102.0 123.0 8.8 26.8 115.4 101 113 A N > - 0 0 22 -11,-2.8 4,-2.2 -2,-0.5 5,-0.2 -0.734 17.6-174.6 -89.5 101.9 7.7 24.4 112.7 102 114 A K H > S+ 0 0 138 -2,-1.0 4,-2.5 1,-0.2 -1,-0.2 0.874 85.5 53.7 -62.5 -36.6 9.2 20.9 113.5 103 115 A E H > S+ 0 0 110 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.860 107.5 50.9 -70.9 -31.1 7.9 19.4 110.3 104 116 A G H > S+ 0 0 0 -15,-0.3 4,-1.5 2,-0.2 -2,-0.2 0.926 111.2 47.9 -66.9 -44.8 9.5 22.1 108.3 105 117 A I H X S+ 0 0 4 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.910 109.1 55.7 -60.6 -38.6 12.8 21.4 110.1 106 118 A N H X S+ 0 0 76 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.908 102.1 55.5 -62.1 -44.4 12.3 17.7 109.4 107 119 A Y H X S+ 0 0 13 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.930 110.7 44.1 -49.7 -52.7 12.0 18.3 105.7 108 120 A Y H X S+ 0 0 0 -4,-1.5 4,-3.0 1,-0.2 5,-0.2 0.904 112.0 52.9 -68.3 -36.4 15.4 20.1 105.5 109 121 A N H X S+ 0 0 28 -4,-2.6 4,-3.0 2,-0.2 -1,-0.2 0.906 110.2 48.0 -59.7 -41.6 17.0 17.5 107.8 110 122 A N H X S+ 0 0 56 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.897 113.7 47.5 -66.7 -39.4 15.7 14.7 105.4 111 123 A L H X S+ 0 0 9 -4,-2.3 4,-2.9 -5,-0.2 -2,-0.2 0.972 114.0 46.0 -66.7 -50.0 17.0 16.5 102.4 112 124 A I H X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.2 5,-0.2 0.935 114.5 48.9 -57.5 -49.4 20.4 17.2 104.0 113 125 A D H X S+ 0 0 77 -4,-3.0 4,-2.7 -5,-0.2 -1,-0.2 0.916 110.5 50.1 -55.5 -47.7 20.6 13.6 105.2 114 126 A G H X S+ 0 0 19 -4,-2.7 4,-1.1 2,-0.2 -2,-0.2 0.934 111.7 50.1 -58.2 -42.6 19.7 12.2 101.6 115 127 A L H ><>S+ 0 0 0 -4,-2.9 5,-2.5 1,-0.2 3,-1.0 0.947 113.4 43.4 -61.5 -53.3 22.3 14.5 100.1 116 128 A L H ><5S+ 0 0 70 -4,-2.7 3,-2.4 1,-0.3 -1,-0.2 0.872 106.7 60.1 -59.9 -37.6 25.1 13.3 102.5 117 129 A A H 3<5S+ 0 0 87 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.751 109.3 46.9 -64.1 -24.7 24.1 9.7 102.2 118 130 A N T <<5S- 0 0 67 -4,-1.1 -1,-0.3 -3,-1.0 -2,-0.2 0.104 121.3-105.1-102.4 18.5 24.8 10.1 98.5 119 131 A G T < 5S+ 0 0 65 -3,-2.4 2,-0.5 1,-0.2 -3,-0.2 0.724 76.2 137.6 69.2 24.1 28.2 11.9 98.8 120 132 A I < - 0 0 5 -5,-2.5 -40,-0.3 -6,-0.2 -1,-0.2 -0.906 48.3-137.6-108.8 126.6 26.7 15.3 97.9 121 133 A K E -c 80 0A 89 -42,-2.8 -40,-2.6 -2,-0.5 2,-0.4 -0.655 16.6-133.6 -83.1 129.7 27.7 18.5 99.8 122 134 A P E -c 81 0A 4 0, 0.0 46,-0.5 0, 0.0 2,-0.5 -0.711 16.3-169.6 -86.2 129.9 24.9 20.9 100.7 123 135 A F E -cd 82 168A 0 -42,-2.4 -40,-2.1 -2,-0.4 2,-0.4 -0.992 21.0-163.2-111.7 116.5 25.5 24.6 100.1 124 136 A V E -cd 83 169A 0 44,-2.3 46,-2.8 -2,-0.5 2,-0.4 -0.905 15.4-158.8-121.9 125.9 22.5 26.4 101.8 125 137 A T E -cd 84 170A 1 -42,-2.3 -40,-2.4 -2,-0.4 46,-0.2 -0.847 4.0-160.3-101.9 135.2 21.2 29.9 101.4 126 138 A L E S+ 0 0 0 44,-2.6 2,-0.5 -2,-0.4 -39,-0.3 0.845 79.0 35.3 -80.4 -42.0 19.1 31.3 104.2 127 139 A F E + d 0 172A 0 44,-1.7 46,-2.3 43,-0.4 -1,-0.3 -0.907 50.0 157.5-127.5 109.4 17.4 34.0 102.3 128 140 A H S S- 0 0 3 -2,-0.5 -105,-0.3 -43,-0.4 44,-0.1 -0.450 77.7 -77.2-126.2 57.3 16.4 33.8 98.7 129 141 A W S S+ 0 0 7 1,-0.1 2,-1.8 44,-0.1 -91,-0.1 0.174 95.4 121.3 86.1 -9.9 13.6 36.5 98.6 130 142 A D - 0 0 0 -92,-0.1 -42,-0.6 -93,-0.1 -43,-0.2 -0.486 42.7-176.4 -86.6 65.2 10.8 34.6 100.3 131 143 A V - 0 0 0 -2,-1.8 -93,-2.4 1,-0.1 -92,-0.2 -0.437 37.0-102.2 -59.9 129.4 10.3 37.0 103.2 132 144 A P B >> -J 37 0B 0 0, 0.0 4,-1.9 0, 0.0 3,-0.9 -0.315 23.3-136.5 -52.3 127.8 7.7 35.7 105.7 133 145 A Q H 3> S+ 0 0 17 -97,-2.8 4,-2.8 1,-0.2 5,-0.3 0.845 102.4 65.2 -55.7 -32.1 4.5 37.6 105.0 134 146 A A H 3> S+ 0 0 42 -98,-0.5 4,-2.0 -42,-0.4 -1,-0.2 0.882 105.2 42.8 -61.4 -38.7 4.0 38.0 108.8 135 147 A L H <> S+ 0 0 0 -3,-0.9 4,-2.1 2,-0.2 6,-1.8 0.859 112.9 53.5 -73.2 -37.1 7.2 40.2 109.0 136 148 A E H X S+ 0 0 24 -4,-1.9 4,-2.0 4,-0.3 -2,-0.2 0.947 115.2 40.4 -59.0 -49.4 6.1 42.1 105.8 137 149 A D H < S+ 0 0 106 -4,-2.8 -2,-0.2 2,-0.2 -1,-0.2 0.874 114.2 52.0 -68.0 -38.9 2.7 42.9 107.3 138 150 A E H < S- 0 0 91 -4,-2.0 -2,-0.2 -5,-0.3 -3,-0.2 0.945 139.4 -13.8 -70.2 -45.6 3.9 43.6 110.9 139 151 A Y H < S- 0 0 31 -4,-2.1 -2,-0.2 -5,-0.1 -3,-0.2 0.267 100.4 -87.4-143.7 12.9 6.6 46.2 110.0 140 152 A G >< - 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