==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-JAN-07 2JF6 . COMPND 2 MOLECULE: STRICTOSIDINE-O-BETA-D-GLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RAUVOLFIA SERPENTINA; . AUTHOR L.BARLEBEN,S.PANJIKAR,M.RUPPERT,J.KOEPKE,J.STOCKIGT . 934 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35230.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 700 74.9 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 . 36 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 64 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 113 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 308 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 2.8 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 10 0 0 6 2 6 0 2 1 0 1 2 2 2 0 2 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 6 8 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 PARALLEL BRIDGES PER LADDER . 6 2 2 2 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 4 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 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 37 A V 0 0 170 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 84.5 32.5 55.2 27.9 2 38 A V - 0 0 15 406,-0.0 2,-0.2 402,-0.0 403,-0.1 -0.603 360.0-167.5 177.0 125.3 31.3 58.8 28.1 3 39 A H > - 0 0 96 -2,-0.2 3,-0.8 1,-0.1 460,-0.1 -0.649 37.4-104.8-121.4 172.6 27.8 60.4 28.6 4 40 A R G > S+ 0 0 45 1,-0.2 3,-1.3 459,-0.2 -1,-0.1 0.929 113.8 64.5 -56.4 -48.3 25.9 63.6 28.3 5 41 A R G 3 S+ 0 0 186 1,-0.3 -1,-0.2 -3,-0.0 4,-0.0 0.730 83.8 73.4 -51.7 -34.1 25.8 63.9 32.1 6 42 A D G < S+ 0 0 49 -3,-0.8 -1,-0.3 2,-0.0 -2,-0.1 0.349 93.6 71.9 -63.4 8.2 29.6 64.2 32.4 7 43 A F S < S- 0 0 10 -3,-1.3 411,-0.0 1,-0.1 401,-0.0 -0.936 97.5 -82.8-131.9 148.1 29.2 67.7 31.1 8 44 A P > - 0 0 44 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.011 38.0-115.8 -40.5 147.0 27.8 71.0 32.5 9 45 A Q T 3 S+ 0 0 186 1,-0.2 -2,-0.0 3,-0.0 -4,-0.0 0.872 116.8 45.2 -53.6 -34.5 24.0 71.5 32.4 10 46 A D T 3 S+ 0 0 91 2,-0.1 -1,-0.2 409,-0.0 408,-0.1 0.598 79.5 123.8 -93.1 -12.8 24.7 74.5 30.0 11 47 A F < - 0 0 2 -3,-0.6 2,-0.5 1,-0.1 408,-0.2 -0.188 56.6-133.2 -49.2 134.5 27.3 72.9 27.6 12 48 A I E -a 419 0A 17 406,-2.5 408,-2.0 64,-0.0 2,-0.6 -0.804 10.7-153.3 -99.0 130.9 26.1 73.2 24.0 13 49 A F E +a 420 0A 0 -2,-0.5 63,-2.2 406,-0.2 64,-1.0 -0.875 35.1 136.4-102.7 127.5 26.3 70.3 21.5 14 50 A G E -ab 421 77A 0 406,-2.8 408,-3.0 -2,-0.6 2,-0.3 -0.774 37.1-142.3-148.4-173.1 26.6 71.1 17.8 15 51 A A E -ab 422 78A 0 62,-0.9 64,-2.4 406,-0.3 2,-0.3 -0.947 21.6-143.1-152.8 170.9 28.0 70.7 14.4 16 52 A G E + b 0 79A 1 406,-1.8 409,-2.2 -2,-0.3 408,-0.5 -0.873 18.9 178.6-139.0 169.7 29.0 73.0 11.5 17 53 A G - 0 0 5 62,-2.8 2,-0.3 -2,-0.3 3,-0.1 -0.736 23.2-131.8-143.3-160.4 29.3 73.9 7.8 18 54 A S >> - 0 0 2 -2,-0.2 3,-1.8 1,-0.2 4,-1.0 -0.819 23.7-112.8-168.8 115.4 30.6 76.9 5.9 19 55 A A H >>>S+ 0 0 4 62,-0.3 4,-2.2 1,-0.3 3,-1.6 0.659 112.3 41.2 -10.5 -73.6 29.1 78.9 3.0 20 56 A Y H 345S+ 0 0 6 1,-0.3 4,-0.3 105,-0.2 -1,-0.3 0.856 117.3 48.4 -63.2 -33.8 31.6 77.9 0.2 21 57 A Q H <45S+ 0 0 1 -3,-1.8 408,-1.8 1,-0.1 -1,-0.3 0.563 129.9 15.3 -81.9 -9.9 31.8 74.3 1.2 22 58 A C H <<5S+ 0 0 5 -3,-1.6 37,-2.2 -4,-1.0 38,-0.4 0.709 108.3 64.7-127.7 -56.1 28.0 73.9 1.4 23 59 A E T <5 + 0 0 12 -4,-2.2 37,-1.9 36,-0.2 38,-0.3 0.843 64.1 176.3 -57.1 -41.3 25.7 76.4 -0.1 24 60 A G < + 0 0 4 -5,-0.6 31,-0.3 -4,-0.3 30,-0.1 -0.271 43.0 105.6 58.3-161.9 26.7 75.9 -3.8 25 61 A A > + 0 0 3 29,-1.3 3,-1.7 2,-0.1 6,-0.3 0.888 43.4 169.8 57.2 42.9 24.7 78.0 -6.1 26 62 A Y T 3 S+ 0 0 24 28,-1.7 29,-0.1 1,-0.3 -1,-0.1 0.796 75.2 33.0 -52.2 -33.1 27.8 80.2 -6.5 27 63 A N T 3 S+ 0 0 53 27,-0.2 2,-0.3 3,-0.1 -1,-0.3 -0.104 103.8 87.2-120.4 27.0 26.1 82.1 -9.5 28 64 A E S X S+ 0 0 83 -3,-1.7 3,-1.0 1,-0.2 536,-0.0 -0.928 79.6 29.4-126.8 156.2 22.4 82.1 -8.5 29 65 A G T 3 S- 0 0 13 -2,-0.3 72,-0.2 1,-0.2 -1,-0.2 0.818 126.6 -73.4 62.5 27.6 20.4 84.4 -6.4 30 66 A N T 3 S+ 0 0 16 -3,-0.2 -1,-0.2 1,-0.2 2,-0.1 0.628 78.4 168.1 68.4 24.6 22.8 87.2 -7.4 31 67 A R < - 0 0 16 -3,-1.0 55,-0.2 -6,-0.3 -1,-0.2 -0.416 31.6-128.5 -72.4 139.3 25.8 86.2 -5.4 32 68 A G - 0 0 7 53,-3.5 53,-0.1 -2,-0.1 56,-0.1 -0.738 32.9 -97.9 -88.3 140.5 29.1 87.8 -6.1 33 69 A P - 0 0 63 0, 0.0 97,-3.1 0, 0.0 98,-0.5 -0.153 34.6-150.7 -58.5 141.9 32.1 85.6 -6.7 34 70 A S B >> -I 129 0B 0 95,-0.3 4,-1.4 96,-0.2 3,-0.9 -0.599 33.7-101.2 -98.3 171.2 34.6 85.0 -3.8 35 71 A I H 3> S+ 0 0 3 93,-2.5 4,-3.5 1,-0.2 5,-0.2 0.818 122.6 63.0 -60.2 -28.2 38.3 84.4 -4.2 36 72 A W H 3> S+ 0 0 0 92,-0.3 4,-1.5 2,-0.2 17,-0.2 0.785 101.5 48.0 -74.0 -25.5 37.4 80.8 -3.6 37 73 A D H <> S+ 0 0 0 -3,-0.9 4,-1.2 2,-0.2 -2,-0.2 0.991 117.1 43.6 -63.6 -67.6 35.3 80.6 -6.7 38 74 A T H X>S+ 0 0 17 -4,-1.4 4,-2.6 2,-0.2 5,-0.7 0.808 112.3 51.9 -35.3 -54.7 38.1 82.2 -8.7 39 75 A F H X5S+ 0 0 7 -4,-3.5 4,-2.7 1,-0.2 -1,-0.2 0.986 115.2 42.8 -51.5 -53.5 40.8 80.2 -7.2 40 76 A T H <5S+ 0 0 2 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.576 120.7 40.4 -77.3 -12.3 38.9 77.0 -8.0 41 77 A Q H <5S+ 0 0 30 -4,-1.2 -1,-0.2 -3,-0.4 -3,-0.2 0.846 123.7 33.3-103.3 -48.2 37.9 78.1 -11.5 42 78 A R H <5S+ 0 0 64 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.797 131.8 34.6 -77.7 -28.9 41.0 79.8 -12.8 43 79 A S ><< + 0 0 46 -4,-2.7 3,-1.2 -5,-0.7 -1,-0.2 -0.538 67.1 143.6-123.8 62.9 43.4 77.5 -10.8 44 80 A P G > + 0 0 54 0, 0.0 3,-1.0 0, 0.0 6,-0.3 0.581 62.8 72.6 -90.0 -1.9 41.7 74.1 -10.8 45 81 A A G 3 S+ 0 0 99 1,-0.2 -5,-0.1 -3,-0.1 -2,-0.0 0.490 89.7 64.0 -80.0 -3.6 45.0 72.1 -11.1 46 82 A K G < S+ 0 0 66 -3,-1.2 2,-0.4 -7,-0.2 -1,-0.2 0.242 88.1 84.9-101.0 6.4 45.6 73.2 -7.5 47 83 A I S X S- 0 0 7 -3,-1.0 3,-1.0 1,-0.1 386,-0.2 -0.938 86.5-126.4-111.9 132.7 42.6 71.2 -6.4 48 84 A S T 3 S+ 0 0 75 384,-3.0 385,-0.1 -2,-0.4 -1,-0.1 0.832 107.9 15.9 -51.0 -41.1 43.2 67.5 -5.8 49 85 A D T 3 S- 0 0 68 383,-0.1 -1,-0.3 -3,-0.0 -4,-0.1 0.162 109.4-109.7-121.2 11.5 40.4 66.3 -8.1 50 86 A G S < S+ 0 0 36 -3,-1.0 -2,-0.1 -6,-0.3 -4,-0.1 0.470 72.5 136.1 81.3 6.3 39.9 69.6 -10.0 51 87 A S - 0 0 20 381,-0.1 2,-0.3 1,-0.0 -1,-0.2 -0.024 35.7-151.6 -87.9-175.4 36.5 70.4 -8.5 52 88 A N > - 0 0 44 -5,-0.0 3,-0.6 -11,-0.0 -15,-0.1 -0.980 31.8-109.1-154.0 160.5 34.8 73.5 -7.0 53 89 A G T 3 S+ 0 0 2 -2,-0.3 -29,-0.3 -17,-0.2 -27,-0.2 0.242 80.0 113.7 -77.1 16.0 32.2 74.8 -4.6 54 90 A N T 3 0 0 17 1,-0.2 -28,-1.7 -30,-0.1 -29,-1.3 0.911 360.0 360.0 -52.9 -51.1 29.9 75.8 -7.5 55 91 A Q < 0 0 113 -3,-0.6 3,-2.9 -31,-0.3 4,-0.2 0.604 360.0 360.0-110.4 360.0 27.3 73.2 -6.4 56 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 57 93 A I 0 0 3 0, 0.0 -34,-0.1 0, 0.0 -35,-0.1 0.000 360.0 360.0 360.0 17.6 26.4 70.1 -1.7 58 94 A N >> + 0 0 25 -3,-2.9 4,-1.7 1,-0.2 3,-1.7 0.686 360.0 154.4 64.0 27.6 23.6 72.5 -2.5 59 95 A C T 34 + 0 0 11 -37,-2.2 4,-0.4 1,-0.3 -36,-0.2 0.652 64.9 75.7 -61.1 -12.8 22.6 73.5 1.0 60 96 A Y T 34 S+ 0 0 30 -37,-1.9 -1,-0.3 -38,-0.4 -36,-0.1 0.767 108.0 26.1 -73.0 -26.1 21.3 76.7 -0.7 61 97 A H T <4 S+ 0 0 94 -3,-1.7 3,-0.3 -38,-0.3 -2,-0.2 0.738 124.6 49.9-103.1 -28.0 18.3 75.1 -2.2 62 98 A M X + 0 0 36 -4,-1.7 4,-2.3 1,-0.2 3,-0.4 0.121 67.6 119.2-103.3 22.5 17.9 72.3 0.3 63 99 A Y H > S+ 0 0 25 -4,-0.4 4,-2.8 1,-0.2 5,-0.3 0.932 72.6 56.7 -55.0 -49.3 18.1 74.1 3.6 64 100 A K H > S+ 0 0 117 -3,-0.3 4,-1.3 1,-0.3 -1,-0.2 0.887 111.9 44.7 -52.8 -41.6 14.6 73.2 4.8 65 101 A E H > S+ 0 0 78 -3,-0.4 4,-2.2 2,-0.2 3,-0.4 0.947 110.9 53.1 -63.8 -49.3 15.6 69.5 4.4 66 102 A D H X S+ 0 0 3 -4,-2.3 4,-2.6 1,-0.3 -2,-0.2 0.865 106.7 52.8 -56.0 -38.5 19.0 70.0 6.0 67 103 A I H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -1,-0.3 0.837 105.3 55.5 -72.5 -30.4 17.3 71.6 9.1 68 104 A K H X S+ 0 0 95 -4,-1.3 4,-2.5 -3,-0.4 -2,-0.2 0.979 109.1 46.5 -59.2 -52.2 15.1 68.5 9.3 69 105 A I H X S+ 0 0 7 -4,-2.2 4,-2.9 1,-0.3 -2,-0.2 0.866 109.5 54.5 -60.5 -39.8 18.2 66.3 9.4 70 106 A M H X>S+ 0 0 1 -4,-2.6 4,-2.0 2,-0.2 5,-1.8 0.945 111.0 45.8 -51.9 -48.8 19.8 68.6 12.0 71 107 A K H <5S+ 0 0 116 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.807 110.0 52.3 -75.1 -32.6 16.7 68.2 14.2 72 108 A Q H <5S+ 0 0 88 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.980 110.6 48.6 -58.8 -54.7 16.5 64.5 13.8 73 109 A T H <5S- 0 0 7 -4,-2.9 -2,-0.2 -5,-0.2 391,-0.2 0.819 114.7-126.4 -56.2 -31.8 20.2 64.3 14.8 74 110 A G T <5 - 0 0 29 -4,-2.0 -3,-0.2 1,-0.2 -61,-0.1 0.610 38.0-179.0 99.2 14.5 19.2 66.6 17.8 75 111 A L < - 0 0 6 -5,-1.8 -1,-0.2 1,-0.2 -61,-0.2 -0.165 21.6-157.0 -48.7 131.5 21.7 69.4 17.3 76 112 A E S S+ 0 0 61 -63,-2.2 42,-2.3 1,-0.4 2,-0.3 0.754 79.9 1.0 -79.9 -29.5 21.3 72.0 20.0 77 113 A S E -bc 14 118A 0 -64,-1.0 -62,-0.9 40,-0.3 -1,-0.4 -0.971 65.3-146.5-154.4 148.4 23.0 74.6 17.7 78 114 A Y E -bc 15 119A 8 40,-1.9 42,-1.0 -2,-0.3 2,-0.6 -0.939 13.1-143.1-116.8 144.4 24.4 74.6 14.1 79 115 A R E +bc 16 120A 8 -64,-2.4 -62,-2.8 -2,-0.3 2,-0.2 -0.925 32.1 154.2-113.2 112.8 27.3 76.7 13.0 80 116 A F E - c 0 121A 8 40,-1.2 42,-2.6 -2,-0.6 2,-0.4 -0.665 30.0-128.5-124.1-177.2 27.2 78.2 9.5 81 117 A S E - c 0 122A 0 40,-0.2 2,-0.5 -2,-0.2 -62,-0.3 -0.981 14.5-121.7-138.0 144.1 28.8 81.2 7.8 82 118 A I - 0 0 0 40,-1.9 2,-1.0 -2,-0.4 43,-0.2 -0.772 25.8-128.3 -85.3 126.5 27.5 84.1 5.7 83 119 A S >> - 0 0 0 -2,-0.5 3,-2.9 1,-0.2 4,-0.9 -0.692 18.5-153.1 -65.2 104.7 29.1 84.3 2.3 84 120 A W H >> S+ 0 0 0 -2,-1.0 4,-2.6 43,-0.3 3,-1.2 0.909 94.0 57.7 -46.8 -46.6 30.1 87.9 2.6 85 121 A S H 34 S+ 0 0 0 42,-0.7 -53,-3.5 1,-0.2 -1,-0.3 0.294 98.5 59.9 -70.9 3.8 29.8 88.0 -1.2 86 122 A R H <4 S+ 0 0 1 -3,-2.9 15,-0.3 -55,-0.2 -1,-0.2 0.568 113.7 33.3-106.8 -17.6 26.1 86.9 -1.2 87 123 A V H << S+ 0 0 0 -3,-1.2 11,-2.3 -4,-0.9 -2,-0.2 0.745 134.4 30.5-102.2 -32.2 24.8 89.8 0.8 88 124 A L S >< S- 0 0 6 -4,-2.6 3,-2.2 -5,-0.3 -1,-0.2 -0.757 72.4-176.6-123.1 84.7 27.4 92.3 -0.6 89 125 A P T 3 S+ 0 0 31 0, 0.0 42,-0.4 0, 0.0 -1,-0.2 0.859 83.3 40.8 -49.3 -42.1 28.1 91.1 -4.1 90 126 A G T 3 S- 0 0 10 6,-0.4 2,-1.6 2,-0.3 5,-0.1 0.276 108.3-119.4 -97.1 11.0 30.7 93.7 -4.8 91 127 A G S < S+ 0 0 2 -3,-2.2 -1,-0.1 5,-0.2 2,-0.1 -0.499 88.0 58.8 91.9 -68.3 32.4 93.6 -1.5 92 128 A R S S- 0 0 56 -2,-1.6 -2,-0.3 58,-0.0 4,-0.3 -0.180 95.5 -99.2 -83.1-171.8 31.8 97.2 -0.4 93 129 A L S > S+ 0 0 105 1,-0.2 3,-0.7 2,-0.2 4,-0.1 0.749 112.7 64.3 -88.9 -24.3 28.5 99.1 0.0 94 130 A A T 3 S+ 0 0 39 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.888 94.5 62.8 -64.5 -40.6 28.4 101.0 -3.3 95 131 A A T 3 S- 0 0 19 1,-0.1 -1,-0.2 -5,-0.1 -2,-0.2 0.700 114.2-128.0 -53.6 -27.3 28.1 97.6 -5.1 96 132 A G < - 0 0 13 -3,-0.7 2,-0.6 -4,-0.3 -6,-0.4 0.017 14.4 -71.7 103.7 161.9 24.9 97.3 -3.2 97 133 A V - 0 0 53 -9,-0.2 2,-0.9 -4,-0.1 -9,-0.2 -0.850 41.7-135.5 -97.6 124.5 23.0 94.9 -0.9 98 134 A N >> - 0 0 6 -11,-2.3 4,-1.6 -2,-0.6 3,-0.6 -0.695 12.5-163.2 -82.6 105.8 21.7 91.8 -2.7 99 135 A K H 3> S+ 0 0 166 -2,-0.9 4,-1.8 1,-0.2 5,-0.2 0.895 86.1 59.6 -57.7 -48.3 18.2 91.2 -1.5 100 136 A D H 3> S+ 0 0 79 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.869 108.3 48.6 -42.7 -45.5 18.0 87.6 -2.7 101 137 A G H <> S+ 0 0 0 -3,-0.6 4,-2.1 -15,-0.3 -2,-0.2 0.968 109.4 47.7 -65.0 -56.0 21.0 86.8 -0.4 102 138 A V H X S+ 0 0 19 -4,-1.6 4,-1.3 -16,-0.2 -1,-0.2 0.680 109.5 57.1 -62.6 -17.5 19.7 88.5 2.8 103 139 A K H X S+ 0 0 127 -4,-1.8 4,-3.8 -5,-0.2 5,-0.3 0.948 104.8 51.6 -72.6 -50.1 16.4 86.6 2.2 104 140 A F H X S+ 0 0 10 -4,-1.9 4,-3.1 2,-0.2 -2,-0.2 0.933 110.8 45.7 -47.8 -57.1 18.2 83.3 2.2 105 141 A Y H X S+ 0 0 0 -4,-2.1 4,-4.1 1,-0.2 5,-0.2 0.928 115.4 46.7 -61.6 -43.4 19.9 83.9 5.5 106 142 A H H X S+ 0 0 51 -4,-1.3 4,-2.8 2,-0.2 5,-0.3 0.922 114.2 47.9 -57.9 -50.1 16.7 85.2 7.1 107 143 A D H X S+ 0 0 42 -4,-3.8 4,-1.6 2,-0.2 -1,-0.2 0.900 117.1 45.2 -51.6 -44.3 14.8 82.2 5.7 108 144 A F H X S+ 0 0 14 -4,-3.1 4,-2.5 -5,-0.3 -2,-0.2 0.947 113.4 45.6 -71.8 -52.8 17.6 80.0 7.0 109 145 A I H X S+ 0 0 1 -4,-4.1 4,-2.2 1,-0.2 5,-0.3 0.961 114.0 50.2 -54.0 -52.8 18.0 81.5 10.4 110 146 A D H X S+ 0 0 63 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.836 108.8 54.1 -55.7 -35.2 14.2 81.5 10.9 111 147 A E H X S+ 0 0 45 -4,-1.6 4,-1.0 -5,-0.3 -1,-0.2 0.964 107.0 49.7 -64.7 -50.3 14.2 77.8 9.8 112 148 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.1 1,-0.2 3,-2.0 0.965 116.0 42.1 -48.6 -61.2 16.8 76.9 12.5 113 149 A L H ><5S+ 0 0 67 -4,-2.2 3,-0.8 1,-0.3 -1,-0.2 0.808 106.1 63.4 -56.7 -33.7 14.8 78.7 15.2 114 150 A A H 3<5S+ 0 0 73 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.761 111.0 40.1 -62.9 -21.6 11.6 77.2 13.8 115 151 A N T <<5S- 0 0 46 -3,-2.0 -1,-0.2 -4,-1.0 -2,-0.2 0.366 122.1-100.9-109.1 -0.4 13.1 73.8 14.7 116 152 A G T < 5S+ 0 0 63 -3,-0.8 2,-0.5 -4,-0.5 -3,-0.2 0.695 76.2 136.8 89.6 22.6 14.7 74.7 18.1 117 153 A I < - 0 0 3 -5,-2.1 -1,-0.3 -6,-0.2 -40,-0.3 -0.876 53.8-124.2-110.8 132.2 18.2 75.0 16.8 118 154 A K E -c 77 0A 108 -42,-2.3 -40,-1.9 -2,-0.5 2,-0.3 -0.547 23.1-135.5 -75.8 123.4 20.6 77.8 17.9 119 155 A P E -c 78 0A 8 0, 0.0 45,-0.5 0, 0.0 46,-0.5 -0.591 21.7-176.3 -75.4 137.0 22.0 79.8 15.0 120 156 A S E -c 79 0A 7 -42,-1.0 -40,-1.2 -2,-0.3 2,-0.6 -0.839 9.4-158.4-143.9 104.4 25.8 80.6 15.1 121 157 A V E -cd 80 166A 0 44,-1.6 46,-2.6 -2,-0.3 2,-0.4 -0.698 10.9-163.0 -99.5 111.5 27.3 82.8 12.4 122 158 A T E -cd 81 167A 2 -42,-2.6 -40,-1.9 -2,-0.6 46,-0.2 -0.765 11.1-156.5 -81.1 138.5 30.9 83.0 11.3 123 159 A L E S+ 0 0 0 44,-2.6 2,-0.4 -2,-0.4 -39,-0.3 0.878 75.3 27.8 -83.9 -40.4 31.3 86.2 9.4 124 160 A F E + d 0 169A 1 44,-1.6 46,-2.3 43,-0.2 -1,-0.3 -0.986 49.7 160.3-131.3 123.8 34.4 85.2 7.4 125 161 A H S S- 0 0 5 -2,-0.4 -105,-0.2 -43,-0.2 2,-0.1 -0.458 78.2 -77.1-138.9 56.2 35.4 81.7 6.4 126 162 A W S S+ 0 0 8 1,-0.2 2,-1.7 44,-0.1 -90,-0.2 0.205 101.0 115.2 75.4 -14.9 37.8 82.5 3.5 127 163 A D + 0 0 0 -92,-0.1 -42,-0.7 -93,-0.1 -43,-0.3 -0.434 43.7 172.2 -83.4 63.4 35.2 83.4 0.9 128 164 A L - 0 0 0 -2,-1.7 -93,-2.5 1,-0.1 -92,-0.3 -0.465 45.4 -93.3 -61.8 140.5 36.3 87.0 0.7 129 165 A P B > -I 34 0B 0 0, 0.0 4,-2.1 0, 0.0 3,-0.5 -0.374 25.7-137.0 -58.0 135.2 34.5 88.8 -2.2 130 166 A Q H > S+ 0 0 16 -97,-3.1 4,-3.7 1,-0.2 5,-0.3 0.936 101.8 66.4 -54.2 -47.1 36.6 88.7 -5.3 131 167 A A H > S+ 0 0 24 -98,-0.5 4,-2.8 -42,-0.4 -1,-0.2 0.835 107.6 39.5 -46.1 -42.9 35.7 92.4 -5.9 132 168 A L H > S+ 0 0 0 -3,-0.5 4,-1.4 2,-0.2 6,-1.1 0.957 112.5 52.0 -73.8 -55.6 37.7 93.3 -2.8 133 169 A E H X S+ 0 0 22 -4,-2.1 4,-1.7 4,-0.2 -2,-0.2 0.939 117.4 45.1 -40.9 -52.3 40.6 91.0 -3.3 134 170 A D H < S+ 0 0 43 -4,-3.7 3,-0.3 2,-0.2 -2,-0.2 0.973 110.9 48.7 -58.5 -62.9 40.8 92.5 -6.8 135 171 A E H < S+ 0 0 51 -4,-2.8 -3,-0.2 -5,-0.3 -2,-0.2 0.911 135.2 1.1 -48.6 -63.5 40.4 96.2 -6.0 136 172 A Y H < S- 0 0 28 -4,-1.4 -1,-0.2 -5,-0.1 7,-0.2 0.147 107.2 -89.3-119.8 23.2 43.0 96.6 -3.2 137 173 A G >< - 0 0 19 -4,-1.7 3,-1.3 -5,-0.5 2,-0.7 0.490 56.9-117.6 82.9 6.1 44.6 93.2 -2.6 138 174 A G G > S+ 0 0 0 -6,-1.1 3,-0.8 1,-0.3 6,-0.4 -0.509 91.7 6.2 71.4-109.5 42.0 92.1 -0.1 139 175 A F G 3 S+ 0 0 0 -2,-0.7 69,-0.3 1,-0.2 -1,-0.3 0.445 116.0 78.3 -91.8 2.4 43.7 91.5 3.3 140 176 A L G < S+ 0 0 50 -3,-1.3 2,-0.3 -7,-0.1 -1,-0.2 0.447 94.2 62.9 -81.8 -1.8 47.0 92.8 2.1 141 177 A S S X S- 0 0 26 -3,-0.8 3,-1.9 1,-0.1 4,-0.4 -0.969 79.1-133.3-129.6 143.1 45.5 96.3 2.6 142 178 A H T 3> S+ 0 0 116 -2,-0.3 4,-0.9 1,-0.3 3,-0.3 0.597 100.2 81.3 -68.7 -10.3 44.2 98.3 5.5 143 179 A R H 3> S+ 0 0 114 1,-0.2 4,-1.5 -7,-0.2 -1,-0.3 0.821 82.8 62.1 -57.1 -32.9 41.3 99.1 3.3 144 180 A I H <> S+ 0 0 0 -3,-1.9 4,-2.8 -6,-0.4 5,-0.2 0.865 92.6 63.1 -66.0 -36.0 39.8 95.6 4.2 145 181 A V H > S+ 0 0 11 -4,-0.4 4,-1.1 -3,-0.3 -1,-0.2 0.935 105.6 44.5 -56.7 -49.7 39.5 96.5 7.9 146 182 A D H X S+ 0 0 107 -4,-0.9 4,-0.9 1,-0.2 -1,-0.2 0.856 115.0 46.4 -68.7 -38.0 37.0 99.3 7.3 147 183 A D H X S+ 0 0 28 -4,-1.5 4,-2.1 1,-0.2 3,-0.3 0.845 107.7 57.9 -72.0 -31.7 34.9 97.3 4.8 148 184 A F H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 -1,-0.2 0.818 102.7 56.1 -65.2 -25.6 34.8 94.4 7.1 149 185 A C H X S+ 0 0 16 -4,-1.1 4,-2.9 -5,-0.2 -1,-0.2 0.852 107.0 47.0 -72.2 -35.5 33.3 96.7 9.6 150 186 A E H X S+ 0 0 82 -4,-0.9 4,-3.4 -3,-0.3 -2,-0.2 0.845 113.4 48.5 -75.6 -39.5 30.5 97.6 7.3 151 187 A Y H X S+ 0 0 1 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.974 113.9 47.1 -59.9 -58.8 29.9 94.0 6.5 152 188 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 5,-0.2 0.931 115.6 46.0 -48.1 -52.2 30.0 93.2 10.2 153 189 A E H X S+ 0 0 55 -4,-2.9 4,-2.3 1,-0.2 5,-0.3 0.939 109.3 52.5 -63.1 -51.6 27.6 96.0 10.9 154 190 A F H X S+ 0 0 37 -4,-3.4 4,-3.6 1,-0.2 -1,-0.2 0.935 113.2 47.8 -43.4 -55.3 25.1 95.3 8.1 155 191 A C H X>S+ 0 0 0 -4,-2.5 4,-3.3 2,-0.2 5,-1.1 0.945 108.6 47.9 -52.0 -67.2 24.9 91.8 9.4 156 192 A F H X5S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.3 5,-0.3 0.882 119.9 43.5 -45.1 -46.3 24.4 92.3 13.1 157 193 A W H <5S+ 0 0 178 -4,-2.3 4,-0.3 -5,-0.2 -1,-0.3 0.908 117.1 45.3 -63.4 -47.6 21.8 94.9 12.1 158 194 A E H <5S- 0 0 49 -4,-3.6 -2,-0.2 -5,-0.3 -3,-0.2 0.970 139.0 -0.7 -64.4 -54.8 20.2 92.7 9.5 159 195 A F H ><5S+ 0 0 4 -4,-3.3 3,-0.9 -5,-0.1 4,-0.2 0.609 101.0 98.0-111.3 -20.1 20.0 89.4 11.3 160 196 A G G ><< + 0 0 0 -4,-1.3 3,-0.7 -5,-1.1 -3,-0.2 0.623 65.5 80.5 -60.4 -19.0 21.5 89.9 14.8 161 197 A D G 3 S+ 0 0 125 -5,-0.3 -1,-0.3 -4,-0.3 3,-0.1 0.301 107.7 29.9 -65.4 13.1 18.1 90.4 16.3 162 198 A K G < S+ 0 0 102 -3,-0.9 2,-0.4 1,-0.3 -1,-0.2 0.349 106.1 71.7-156.7 -1.7 18.0 86.6 16.3 163 199 A I < - 0 0 0 -3,-0.7 -1,-0.3 -4,-0.2 -43,-0.1 -0.996 46.2-176.0-124.1 136.3 21.4 85.2 16.6 164 200 A K + 0 0 108 -45,-0.5 67,-1.3 -2,-0.4 2,-0.4 0.291 67.0 67.2-112.8 8.1 23.3 85.3 19.8 165 201 A Y E + e 0 231A 53 -46,-0.5 -44,-1.6 65,-0.2 2,-0.4 -0.934 59.3 175.5-136.2 110.7 26.7 83.8 18.7 166 202 A W E -de 121 232A 0 65,-2.6 67,-1.6 -2,-0.4 2,-0.4 -0.863 10.9-166.8-115.7 144.8 28.8 85.6 16.3 167 203 A T E -de 122 233A 0 -46,-2.6 -44,-2.6 -2,-0.4 -43,-0.2 -0.996 8.3-162.6-131.3 137.0 32.3 84.8 15.1 168 204 A T E S+ 0 0 0 65,-2.3 -44,-1.6 -2,-0.4 2,-0.4 0.977 73.7 11.2 -80.3 -61.3 34.5 87.1 13.2 169 205 A F E -d 124 0A 1 64,-0.2 66,-2.3 -46,-0.2 2,-0.8 -0.948 59.3-146.2-124.1 133.0 37.1 84.8 11.5 170 206 A N E S- e 0 235A 1 -46,-2.3 5,-0.3 -2,-0.4 66,-0.2 -0.883 83.3 -26.0 -92.9 113.2 37.3 81.1 11.1 171 207 A E > + 0 0 18 64,-2.1 4,-2.3 -2,-0.8 3,-0.5 0.874 67.0 177.3 59.1 49.5 40.9 79.9 11.3 172 208 A P H > S+ 0 0 1 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.829 78.0 64.4 -55.2 -30.1 42.6 83.1 10.2 173 209 A H H > S+ 0 0 15 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.979 108.0 39.8 -56.8 -53.8 45.9 81.3 10.7 174 210 A T H >>S+ 0 0 15 -3,-0.5 4,-3.3 1,-0.2 5,-0.8 0.960 112.0 56.8 -55.8 -56.2 45.0 78.8 8.0 175 211 A F H X5S+ 0 0 3 -4,-2.3 4,-1.0 -5,-0.3 -1,-0.2 0.866 117.7 33.1 -42.4 -54.3 43.5 81.5 5.8 176 212 A A H X5S+ 0 0 0 -4,-2.6 4,-2.4 3,-0.2 -1,-0.2 0.840 119.4 50.0 -75.9 -39.5 46.7 83.5 5.8 177 213 A V H X>S+ 0 0 2 -4,-3.0 5,-1.9 -5,-0.3 4,-0.6 0.894 121.1 31.8 -71.6 -42.4 49.3 80.6 6.0 178 214 A N H <5S+ 0 0 34 -4,-3.3 6,-2.5 -5,-0.3 7,-1.1 0.788 123.5 51.5 -84.9 -22.0 47.9 78.5 3.2 179 215 A G H < S- 0 0 15 -7,-1.1 3,-1.6 4,-0.1 4,-0.2 -0.900 105.0 -21.4-144.7 161.2 44.3 78.1 -0.9 186 222 A A T 3 S+ 0 0 1 1,-0.3 -150,-0.1 -2,-0.3 -2,-0.1 -0.151 131.2 14.0 -51.6 137.5 42.7 81.3 -2.2 187 223 A P T 3 S- 0 0 34 0, 0.0 -1,-0.3 0, 0.0 -7,-0.1 -0.970 92.6-147.2 -88.4 -0.4 44.2 83.5 -3.5 188 224 A G < + 0 0 7 -3,-1.6 7,-0.3 -9,-0.4 2,-0.2 0.874 38.4 148.8 88.4 41.8 47.1 81.1 -3.8 189 225 A R + 0 0 59 -10,-2.6 -6,-0.8 -4,-0.2 2,-0.8 -0.606 44.2 32.6-108.6 162.2 50.2 83.4 -3.4 190 226 A G S S+ 0 0 11 1,-0.2 3,-0.2 -2,-0.2 -8,-0.1 -0.258 84.1 107.4 96.1 -51.7 53.6 82.9 -1.9 191 227 A G S > S- 0 0 12 -2,-0.8 3,-2.6 -12,-0.2 -1,-0.2 0.008 87.5 -52.7 -57.0 168.4 54.3 79.2 -2.7 192 228 A K T 3 S+ 0 0 211 1,-0.3 -1,-0.2 -10,-0.2 3,-0.1 -0.159 127.4 2.2 -54.8 126.4 56.7 78.0 -5.4 193 229 A G T 3 S+ 0 0 76 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.306 107.3 123.3 81.0 -10.3 56.1 79.6 -8.8 194 230 A D S < S- 0 0 52 -3,-2.6 -1,-0.3 -4,-0.1 -5,-0.2 -0.181 70.2-112.8 -83.1 179.0 53.3 81.7 -7.3 195 231 A E S S+ 0 0 172 -7,-0.3 -6,-0.1 -3,-0.1 -1,-0.1 0.711 81.2 69.6 -91.8 -23.6 52.9 85.5 -7.2 196 232 A G S S- 0 0 23 -5,-0.1 -15,-0.1 -8,-0.1 -16,-0.1 0.501 79.8-104.8 -74.7-150.3 53.3 86.6 -3.5 197 233 A D > - 0 0 70 -17,-0.3 4,-2.0 1,-0.1 3,-0.2 -0.878 18.4-161.3-143.5 117.8 56.1 86.8 -1.0 198 234 A P T 4 S+ 0 0 31 0, 0.0 123,-1.9 0, 0.0 124,-0.1 0.664 90.6 56.6 -79.0 -15.1 56.1 84.1 1.7 199 235 A A T 4 S+ 0 0 5 121,-0.3 4,-0.2 120,-0.2 121,-0.1 0.815 122.7 21.8 -77.1 -35.2 58.4 86.1 4.0 200 236 A I T >> S+ 0 0 69 -3,-0.2 4,-1.0 -20,-0.1 3,-0.8 0.920 109.5 61.2 -94.8 -59.9 56.1 89.2 4.0 201 237 A E H >X S+ 0 0 28 -4,-2.0 4,-2.7 1,-0.2 3,-1.4 0.801 94.2 57.3 -53.8 -50.6 52.5 88.6 3.2 202 238 A P H 3> S+ 0 0 0 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.874 109.4 48.5 -50.9 -44.4 51.2 86.2 5.8 203 239 A Y H <> S+ 0 0 0 -3,-0.8 4,-1.6 2,-0.2 -2,-0.2 0.799 112.2 47.9 -60.2 -34.3 52.2 88.6 8.6 204 240 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 3,-0.6 0.972 113.7 40.1 -60.8 -57.2 47.4 89.6 6.3 206 242 A T H 3X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.3 5,-0.3 0.889 110.3 61.2 -66.7 -28.5 46.9 88.4 9.8 207 243 A H H 3X S+ 0 0 18 -4,-1.6 4,-1.4 -5,-0.3 -1,-0.3 0.878 110.2 41.1 -58.2 -39.9 48.0 91.8 11.1 208 244 A N H X S+ 0 0 0 -4,-3.1 4,-2.7 2,-0.2 3,-0.8 0.974 110.3 51.4 -72.5 -57.2 39.5 93.7 11.3 213 249 A H H 3X S+ 0 0 0 -4,-4.0 4,-2.7 1,-0.3 -2,-0.2 0.868 108.7 54.8 -45.2 -39.6 38.4 91.4 14.0 214 250 A K H 3X S+ 0 0 21 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.3 0.890 110.9 43.4 -63.8 -40.7 39.0 94.3 16.5 215 251 A A H X>S+ 0 0 0 -4,-2.1 4,-3.0 2,-0.2 5,-1.9 0.982 114.3 45.5 -57.7 -68.6 29.2 94.8 18.1 221 257 A R H 3<>S+ 0 0 85 -4,-2.9 5,-0.6 1,-0.2 -1,-0.2 0.882 121.0 41.3 -41.7 -50.0 30.0 95.6 21.8 222 258 A N H 3<5S+ 0 0 126 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.667 130.2 18.8 -76.6 -26.2 29.2 99.3 21.4 223 259 A K H <<5S+ 0 0 116 -4,-1.8 -3,-0.2 -3,-1.0 -1,-0.2 0.600 134.1 20.7-124.0 -18.6 26.1 99.3 19.2 224 260 A F T >X5S+ 0 0 17 -4,-3.0 4,-2.0 -5,-0.5 3,-1.0 0.739 97.5 76.5-126.6 -39.5 24.5 95.8 19.3 225 261 A Q H 3> S- 0 0 91 1,-0.1 4,-2.0 4,-0.0 3,-0.2 -0.430 75.8-114.7 -83.5 163.2 65.5 68.2 26.1 248 284 A Q H > S+ 0 0 119 2,-0.2 4,-3.5 1,-0.2 5,-0.4 0.906 112.5 62.9 -65.5 -42.5 65.2 72.0 26.3 249 285 A A H > S+ 0 0 35 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.868 110.7 40.2 -45.9 -44.9 65.7 72.4 22.5 250 286 A D H > S+ 0 0 9 2,-0.2 4,-1.4 -3,-0.2 -1,-0.2 0.884 114.2 52.8 -73.5 -42.8 62.4 70.5 22.0 251 287 A I H >X S+ 0 0 57 -4,-2.0 4,-1.2 1,-0.2 3,-0.5 0.941 111.8 45.4 -57.8 -49.5 60.7 72.2 25.0 252 288 A D H 3X S+ 0 0 77 -4,-3.5 4,-2.1 1,-0.2 -1,-0.2 0.829 107.6 60.7 -62.9 -35.1 61.5 75.7 23.6 253 289 A A H 3X S+ 0 0 0 -4,-1.2 4,-3.3 -5,-0.4 -1,-0.2 0.811 99.3 54.0 -61.0 -35.5 60.3 74.5 20.2 254 290 A Q H X>S+ 0 0 0 -4,-2.4 4,-3.9 2,-0.2 5,-1.6 0.942 115.0 49.1 -68.2 -52.4 52.5 77.3 19.5 259 295 A D H 3<>S+ 0 0 6 -4,-2.9 5,-2.8 1,-0.3 -2,-0.2 0.945 111.5 50.8 -49.8 -53.9 53.3 81.0 19.5 260 296 A F H 3<5S+ 0 0 1 -4,-3.2 -1,-0.3 3,-0.2 -2,-0.2 0.596 122.6 29.8 -64.0 -17.1 53.7 81.0 15.8 261 297 A M H <<5S+ 0 0 25 -3,-1.1 -24,-0.3 -4,-0.6 -2,-0.2 0.713 141.1 9.5-111.7 -39.5 50.4 79.2 15.1 262 298 A L T >X5S+ 0 0 1 -4,-3.9 4,-2.7 -5,-0.2 3,-2.0 0.790 125.6 54.1-110.6 -47.1 48.1 80.3 18.0 263 299 A G H 3> S+ 0 0 1 -3,-2.0 4,-1.7 -6,-0.2 -2,-0.2 0.822 125.9 50.9-105.7 -56.4 46.6 85.6 17.3 266 302 A L H X S+ 0 0 0 -4,-2.7 4,-0.5 1,-0.2 3,-0.2 0.939 103.5 58.4 -53.6 -55.2 45.9 85.0 21.0 267 303 A E H >X>S+ 0 0 38 -4,-0.8 3,-2.0 1,-0.3 5,-1.4 0.894 106.7 47.7 -44.8 -55.3 48.8 87.1 22.3 268 304 A P H 3>5S+ 0 0 0 0, 0.0 4,-0.6 0, 0.0 -1,-0.3 0.946 111.3 52.0 -46.4 -49.4 47.6 90.2 20.6 269 305 A L H 3<5S+ 0 0 0 -4,-1.7 30,-1.4 -3,-0.2 31,-0.2 0.371 122.4 33.7 -72.5 2.3 44.1 89.5 21.9 270 306 A T H <<5S+ 0 0 38 -3,-2.0 -3,-0.2 -4,-0.5 29,-0.1 0.557 136.7 10.0-113.1 -82.2 45.7 89.2 25.4 271 307 A T H <5S- 0 0 68 -4,-1.2 27,-0.2 2,-0.3 -2,-0.1 0.711 97.4-112.6 -76.8 -23.1 48.7 91.6 25.9 272 308 A G S <> - 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