==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-NOV-02 1N8Q . COMPND 2 MOLECULE: LIPOXYGENASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: GLYCINE MAX; . AUTHOR O.Y.BORBULEVYCH,J.JANKUN,S.H.SELMAN,E.SKRZYPCZAK-JANKUN . 849 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33749.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 533 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 1 0.1 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 . 45 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 94 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 225 26.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 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 5 4 2 2 2 2 2 1 2 0 2 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 5 5 3 1 0 2 3 1 1 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 1 0 2 1 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 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 9 A G 0 0 93 0, 0.0 2,-0.3 0, 0.0 97,-0.2 0.000 360.0 360.0 360.0-154.6 45.5 31.0 -23.0 2 10 A H E -A 97 0A 70 95,-0.7 95,-2.3 93,-0.1 2,-0.6 -0.910 360.0-113.2-159.0 159.9 44.1 27.5 -23.5 3 11 A K E -A 96 0A 107 -2,-0.3 2,-0.4 93,-0.2 93,-0.2 -0.953 25.2-154.8-100.5 122.1 40.7 25.9 -22.8 4 12 A I E -A 95 0A 2 91,-3.1 91,-2.7 -2,-0.6 2,-0.6 -0.812 19.1-130.0 -89.5 130.7 40.8 23.2 -20.0 5 13 A K E -AB 94 125A 89 120,-2.2 120,-2.5 -2,-0.4 2,-0.3 -0.799 25.6-167.8 -94.7 121.0 38.0 20.7 -20.4 6 14 A G E -AB 93 124A 3 87,-2.9 87,-1.9 -2,-0.6 2,-0.4 -0.794 14.3-166.6-108.1 141.2 35.9 20.0 -17.4 7 15 A T E -AB 92 123A 28 116,-2.2 116,-2.2 -2,-0.3 2,-0.5 -0.997 10.8-167.5-122.8 122.4 33.4 17.3 -16.6 8 16 A V E -AB 91 122A 2 83,-2.4 83,-2.0 -2,-0.4 2,-0.5 -0.935 1.8-165.0-109.5 126.6 31.2 17.9 -13.6 9 17 A V E +AB 90 121A 14 112,-2.6 111,-2.4 -2,-0.5 112,-1.6 -0.949 20.3 159.9-111.6 131.8 29.1 15.0 -12.3 10 18 A L E -AB 89 119A 1 79,-2.8 79,-2.4 -2,-0.5 2,-0.4 -0.951 31.0-132.6-137.3 168.9 26.3 15.9 -9.8 11 19 A M E - B 0 118A 13 107,-3.5 107,-3.0 -2,-0.3 77,-0.1 -0.987 23.5-121.8-123.3 138.8 23.1 14.4 -8.4 12 20 A R >> - 0 0 20 75,-0.5 3,-1.2 -2,-0.4 4,-0.6 -0.347 22.5-120.6 -71.6 153.2 19.8 16.2 -8.1 13 21 A K H >> S+ 0 0 48 103,-0.5 3,-1.2 1,-0.3 4,-1.2 0.892 109.4 60.8 -65.9 -35.2 18.2 16.5 -4.7 14 22 A N H 34 S+ 0 0 91 1,-0.3 -1,-0.3 2,-0.2 103,-0.0 0.598 99.6 56.8 -64.1 -17.1 15.0 14.7 -5.8 15 23 A V H <4 S+ 0 0 17 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.731 118.4 30.6 -93.2 -20.1 17.0 11.6 -6.7 16 24 A L H << S+ 0 0 15 -3,-1.2 242,-1.0 -4,-0.6 2,-0.4 0.402 94.8 101.7-116.4 -8.5 18.4 11.3 -3.2 17 25 A D X - 0 0 39 -4,-1.2 4,-3.0 240,-0.2 3,-0.2 -0.736 64.3-139.3 -93.0 135.9 15.7 12.7 -0.8 18 26 A V H > S+ 0 0 14 -2,-0.4 4,-1.3 1,-0.2 -1,-0.1 0.905 102.4 53.8 -54.6 -41.9 13.4 10.4 1.2 19 27 A N H 4 S+ 0 0 110 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.876 118.4 34.4 -65.0 -39.9 10.4 12.7 0.6 20 28 A S H >4 S+ 0 0 45 -3,-0.2 3,-0.9 1,-0.2 -1,-0.2 0.878 115.1 56.4 -79.2 -38.0 10.8 12.6 -3.2 21 29 A V H >< S+ 0 0 5 -4,-3.0 3,-3.2 1,-0.2 240,-0.5 0.578 73.6 95.3 -83.6 -3.1 12.2 9.0 -3.5 22 30 A T T 3< S+ 0 0 52 -4,-1.3 -1,-0.2 1,-0.3 300,-0.1 0.849 87.3 53.4 -53.1 -31.2 9.2 7.2 -1.8 23 31 A S T < S+ 0 0 112 -3,-0.9 2,-0.4 -4,-0.2 -1,-0.3 0.262 104.3 64.2 -82.8 12.4 7.9 6.7 -5.3 24 32 A V < + 0 0 66 -3,-3.2 237,-2.4 1,-0.1 -1,-0.1 -0.906 65.3 112.6-137.0 101.2 11.3 5.1 -6.3 25 33 A G + 0 0 16 -2,-0.4 2,-0.5 235,-0.3 3,-0.2 0.546 37.2 88.1-159.8 5.9 12.1 1.9 -4.5 26 34 A G S S- 0 0 63 1,-0.3 -1,-0.2 236,-0.0 236,-0.0 -0.969 102.9 -15.4-126.2 122.1 12.3 -1.5 -6.1 27 35 A I S S- 0 0 122 -2,-0.5 -1,-0.3 2,-0.0 3,-0.1 0.992 84.5-174.9 44.5 90.1 15.6 -2.7 -7.7 28 36 A I + 0 0 31 -3,-0.2 3,-0.1 1,-0.2 -3,-0.0 0.132 57.8 85.2 -93.4-144.1 17.5 0.5 -7.8 29 37 A G S S+ 0 0 43 1,-0.2 57,-0.2 57,-0.1 2,-0.2 0.683 107.0 61.0 43.8 28.8 20.9 1.4 -9.2 30 38 A Q + 0 0 112 -3,-0.1 4,-0.3 1,-0.1 -1,-0.2 -0.751 26.7 130.8-156.8-176.5 18.4 1.7 -12.2 31 39 A G S S- 0 0 58 -2,-0.2 -1,-0.1 2,-0.2 56,-0.1 0.824 115.3 -39.0 107.8 61.0 15.4 2.9 -14.1 32 40 A L S S- 0 0 173 1,-0.1 3,-0.4 2,-0.1 -2,-0.1 0.784 104.3 -98.0 51.6 42.5 16.9 3.6 -17.6 33 41 A D - 0 0 59 1,-0.2 -2,-0.2 2,-0.1 52,-0.1 0.766 45.6 -88.8 -15.2 119.7 19.6 4.8 -15.1 34 42 A L + 0 0 41 -4,-0.3 54,-0.5 1,-0.2 -1,-0.2 -0.004 56.7 166.3 -44.0 98.0 19.1 8.6 -14.8 35 43 A V - 0 0 41 -3,-0.4 55,-0.5 2,-0.1 -1,-0.2 0.659 60.1-103.1 -82.5 -20.2 21.3 9.9 -17.6 36 44 A G S S+ 0 0 2 53,-0.1 2,-0.2 1,-0.1 -2,-0.1 0.844 83.1 108.6 95.9 50.7 19.7 13.4 -17.2 37 45 A S + 0 0 57 4,-0.0 -2,-0.1 5,-0.0 -1,-0.1 -0.590 66.4 15.9-168.2 96.0 17.3 13.6 -20.1 38 46 A T S S+ 0 0 133 -2,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.347 122.9 46.4 151.1 -34.8 13.4 13.5 -20.4 39 47 A L S S+ 0 0 139 3,-0.0 0, 0.0 2,-0.0 0, 0.0 0.859 100.2 165.1 -77.0 -45.6 12.1 14.1 -17.0 40 48 A D + 0 0 55 1,-0.1 3,-0.1 2,-0.0 -3,-0.0 0.812 39.8 156.7 42.5 90.0 14.8 16.8 -17.4 41 49 A T > + 0 0 74 1,-0.1 3,-0.8 2,-0.1 4,-0.3 -0.102 53.5 112.2-110.6 26.4 15.1 19.8 -15.2 42 50 A L G > + 0 0 0 1,-0.3 3,-1.0 2,-0.2 4,-0.1 0.749 59.5 67.3 -81.5 -24.9 18.7 19.7 -16.4 43 51 A T G > S+ 0 0 90 1,-0.2 3,-1.8 2,-0.2 4,-0.4 0.795 87.2 70.3 -58.2 -33.2 18.3 22.9 -18.4 44 52 A A G < S+ 0 0 55 -3,-0.8 -1,-0.2 1,-0.3 3,-0.2 0.742 94.1 55.7 -60.5 -24.2 17.9 24.8 -15.0 45 53 A F G < S+ 0 0 13 -3,-1.0 5,-0.4 -4,-0.3 29,-0.3 0.489 96.3 73.7 -84.0 -5.0 21.6 24.2 -14.2 46 54 A L S < S+ 0 0 42 -3,-1.8 -1,-0.2 3,-0.1 -2,-0.2 0.804 84.2 44.4 -92.1 -38.5 22.8 25.8 -17.4 47 55 A G S S- 0 0 52 -4,-0.4 3,-0.2 -3,-0.2 -2,-0.1 0.895 126.5 -25.1 -77.3 -92.3 22.6 29.6 -17.6 48 56 A R S S+ 0 0 196 1,-0.1 -1,-0.1 -4,-0.1 3,-0.1 -0.402 108.6 101.4-120.9 49.7 23.8 31.7 -14.7 49 57 A S S S+ 0 0 21 1,-0.3 63,-3.7 -4,-0.3 64,-0.5 0.766 77.3 26.7-107.2 -44.4 23.2 29.0 -12.1 50 58 A V E -E 111 0B 2 -5,-0.4 24,-1.2 61,-0.2 2,-0.4 -0.984 61.9-168.1-135.8 122.6 26.4 27.3 -11.0 51 59 A S E -EF 110 73B 4 59,-2.4 59,-2.7 -2,-0.4 2,-0.4 -0.915 0.9-166.1-115.9 140.5 29.9 28.8 -11.2 52 60 A L E -EF 109 72B 0 20,-2.8 20,-2.1 -2,-0.4 2,-0.4 -0.965 0.9-168.2-123.6 143.3 33.2 27.1 -10.8 53 61 A Q E -E 108 0B 32 55,-2.5 55,-2.8 -2,-0.4 18,-0.1 -0.925 14.6-139.9-140.6 112.3 36.5 28.7 -10.2 54 62 A L E -E 107 0B 2 -2,-0.4 15,-2.4 16,-0.3 2,-0.4 -0.316 10.0-152.3 -71.3 147.7 39.8 26.9 -10.5 55 63 A I E -EG 106 68B 0 51,-2.8 50,-2.6 13,-0.2 51,-1.4 -0.994 19.6-122.1-126.5 123.5 42.7 27.6 -8.0 56 64 A S E -E 104 0B 0 11,-2.4 46,-0.1 -2,-0.4 10,-0.1 -0.418 13.8-163.2 -68.3 136.8 46.3 27.1 -9.1 57 65 A A E S+ 0 0 8 46,-3.9 111,-0.3 -2,-0.1 -1,-0.1 0.625 90.2 33.0 -85.6 -21.9 48.5 24.6 -7.1 58 66 A T E S+ 0 0 72 45,-0.7 2,-0.5 43,-0.4 44,-0.1 0.572 107.1 63.3-117.3 -12.9 51.8 26.0 -8.5 59 67 A K E - 0 0 97 42,-0.5 8,-2.5 44,-0.2 -3,-0.2 -0.964 64.3-165.7-122.7 122.5 51.4 29.8 -9.1 60 68 A A E - G 0 66B 49 -2,-0.5 6,-0.3 6,-0.2 5,-0.1 -0.505 13.1-127.5-102.6 166.6 50.7 32.1 -6.2 61 69 A D > - 0 0 79 4,-2.5 3,-1.2 -2,-0.2 -1,-0.1 -0.195 51.7 -69.0 -95.5-165.2 49.6 35.7 -6.0 62 70 A A T 3 S+ 0 0 107 1,-0.3 2,-0.3 2,-0.1 -2,-0.1 0.932 129.9 41.3 -52.2 -50.3 51.2 38.6 -4.1 63 71 A N T 3 S- 0 0 126 2,-0.1 -1,-0.3 1,-0.1 2,-0.2 -0.190 121.6 -89.8-105.3 51.2 50.5 37.2 -0.6 64 72 A G S < S+ 0 0 36 -3,-1.2 2,-0.2 -2,-0.3 105,-0.2 -0.006 85.1 121.0 88.8 -29.6 51.2 33.5 -0.9 65 73 A K - 0 0 63 -2,-0.2 -4,-2.5 -5,-0.1 103,-0.2 -0.486 70.0 -91.8 -82.4 141.7 47.7 32.1 -2.0 66 74 A G E -G 60 0B 0 101,-3.2 -6,-0.2 -6,-0.3 -1,-0.1 -0.130 48.5-100.4 -46.5 128.4 47.0 30.2 -5.2 67 75 A K E - 0 0 94 -8,-2.5 -11,-2.4 34,-0.1 2,-0.4 -0.340 33.8-133.2 -55.6 128.4 45.9 32.2 -8.3 68 76 A L E -G 55 0B 78 -13,-0.2 -13,-0.2 -3,-0.1 -1,-0.1 -0.692 14.8-151.5 -85.9 134.4 42.2 32.3 -9.0 69 77 A G - 0 0 21 -15,-2.4 2,-0.4 -2,-0.4 -1,-0.1 0.015 42.2 -64.1 -82.4-160.3 40.9 31.7 -12.5 70 78 A K - 0 0 138 26,-0.4 -16,-0.3 1,-0.0 2,-0.2 -0.767 50.6-109.1 -93.2 135.4 37.7 33.2 -13.9 71 79 A A - 0 0 52 -2,-0.4 2,-0.3 -18,-0.1 -18,-0.2 -0.493 46.9-166.9 -62.2 122.8 34.4 32.2 -12.4 72 80 A T E -F 52 0B 22 -20,-2.1 -20,-2.8 -2,-0.2 2,-0.2 -0.927 11.6-135.8-123.7 143.3 32.9 30.0 -15.2 73 81 A F E -F 51 0B 41 -2,-0.3 21,-0.3 -22,-0.2 -22,-0.2 -0.628 33.8 -91.8-105.5 155.6 29.4 28.8 -15.6 74 82 A L - 0 0 3 -24,-1.2 19,-0.2 -29,-0.3 -25,-0.2 -0.468 41.2-171.3 -62.1 126.1 28.2 25.3 -16.7 75 83 A E + 0 0 98 17,-1.7 2,-0.3 1,-0.2 18,-0.2 0.661 50.8 0.1-102.4 -12.9 27.9 25.4 -20.4 76 84 A G E -C 92 0A 10 16,-1.5 16,-2.5 -31,-0.1 2,-0.4 -0.994 61.6-104.4-169.4 161.5 26.2 22.2 -21.5 77 85 A I E -C 91 0A 44 -2,-0.3 2,-0.6 14,-0.2 14,-0.3 -0.772 21.7-151.8 -91.8 131.5 24.7 18.8 -20.7 78 86 A I E -C 90 0A 26 12,-2.0 12,-0.7 -2,-0.4 3,-0.1 -0.935 8.3-163.2 -98.3 117.7 26.6 15.7 -21.4 79 87 A T + 0 0 82 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.736 65.3 13.0 -74.6 -21.9 23.9 13.0 -22.1 80 88 A S + 0 0 84 4,-0.0 -1,-0.2 -44,-0.0 -45,-0.0 -0.985 50.2 174.2-161.4 144.3 26.1 10.0 -21.6 81 89 A L > - 0 0 48 -2,-0.3 3,-1.6 -3,-0.1 4,-0.3 -0.956 40.6-119.7-147.2 147.1 29.5 8.8 -20.3 82 90 A P T 3 S+ 0 0 144 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.689 117.2 43.9 -65.7 -14.0 30.7 5.2 -20.1 83 91 A T T 3 S+ 0 0 126 1,-0.1 -3,-0.0 2,-0.1 0, 0.0 0.319 82.5 117.0-114.5 7.6 31.0 5.7 -16.4 84 92 A L < + 0 0 8 -3,-1.6 -1,-0.1 1,-0.0 5,-0.1 0.924 43.6 179.8 -52.4 -73.5 27.7 7.6 -15.7 85 93 A G > - 0 0 27 -4,-0.3 3,-1.5 -52,-0.1 -55,-0.1 0.022 36.0 -33.7 86.1 155.0 25.6 5.5 -13.3 86 94 A A T 3 S+ 0 0 15 1,-0.2 3,-0.1 -57,-0.2 -51,-0.1 -0.252 118.9 1.9 -73.0 132.3 22.2 5.8 -11.7 87 95 A G T 3 S+ 0 0 0 1,-0.3 -75,-0.5 -56,-0.1 -1,-0.2 0.431 98.4 125.4 84.3 -0.0 20.8 9.2 -10.6 88 96 A Q < - 0 0 49 -3,-1.5 2,-0.4 -54,-0.5 -1,-0.3 -0.545 41.1-164.1 -97.3 155.9 23.8 11.1 -11.9 89 97 A S E -A 10 0A 0 -79,-2.4 -79,-2.8 -2,-0.2 2,-0.3 -0.990 8.6-150.9-136.5 144.0 23.9 14.0 -14.3 90 98 A A E -AC 9 78A 0 -12,-0.7 -12,-2.0 -55,-0.5 2,-0.3 -0.933 9.2-171.0-123.6 149.4 26.9 15.3 -16.1 91 99 A F E -AC 8 77A 0 -83,-2.0 -83,-2.4 -2,-0.3 2,-0.4 -0.986 17.5-134.6-139.9 139.3 27.8 18.8 -17.4 92 100 A K E +AC 7 76A 104 -16,-2.5 -17,-1.7 -2,-0.3 -16,-1.5 -0.803 26.1 172.6 -96.5 139.9 30.5 20.1 -19.6 93 101 A I E -A 6 0A 0 -87,-1.9 -87,-2.9 -2,-0.4 2,-0.4 -0.990 17.0-152.3-141.0 136.0 32.4 23.3 -18.6 94 102 A N E -A 5 0A 38 -2,-0.3 2,-0.4 -21,-0.3 -89,-0.2 -0.957 10.8-153.0-117.0 133.4 35.4 24.8 -20.3 95 103 A F E -A 4 0A 3 -91,-2.7 -91,-3.1 -2,-0.4 2,-0.5 -0.862 14.6-130.9-110.3 131.4 38.0 26.9 -18.3 96 104 A E E +A 3 0A 114 -2,-0.4 -26,-0.4 -93,-0.2 2,-0.3 -0.675 47.7 148.7 -73.3 122.9 40.2 29.6 -19.6 97 105 A W E -A 2 0A 13 -95,-2.3 -95,-0.7 -2,-0.5 2,-0.3 -0.985 24.2-163.1-153.6 146.7 43.7 28.8 -18.3 98 106 A D >> - 0 0 76 -2,-0.3 3,-1.6 -97,-0.2 4,-0.6 -0.816 38.4 -91.7-126.0 170.6 47.3 29.3 -19.5 99 107 A D T 34 S+ 0 0 136 -2,-0.3 4,-0.0 1,-0.2 -2,-0.0 -0.746 119.2 55.2 -68.3 127.4 50.8 28.1 -19.0 100 108 A G T 34 S+ 0 0 49 -2,-0.5 -1,-0.2 -3,-0.0 3,-0.1 0.055 99.5 61.1 120.2 -24.2 51.7 30.8 -16.5 101 109 A S T <4 S- 0 0 18 -3,-1.6 -42,-0.5 1,-0.2 -43,-0.4 0.516 94.2-163.0-101.4 -16.9 48.8 29.9 -14.2 102 110 A G < - 0 0 17 -4,-0.6 -1,-0.2 -44,-0.1 -46,-0.0 -0.507 38.2 -14.3 80.2-138.0 50.3 26.4 -13.9 103 111 A I - 0 0 59 -2,-0.3 -46,-3.9 -3,-0.1 -45,-0.7 -0.935 62.1-125.7-113.9 125.8 48.4 23.4 -12.6 104 112 A P E +E 56 0B 2 0, 0.0 -48,-0.3 0, 0.0 3,-0.1 -0.417 31.6 167.1 -64.9 145.2 45.0 23.5 -10.9 105 113 A G E + 0 0 7 -50,-2.6 50,-2.1 1,-0.3 2,-0.3 0.308 63.8 13.0-136.3 -3.1 44.8 21.8 -7.5 106 114 A A E -EH 55 154B 0 -51,-1.4 -51,-2.8 48,-0.2 -1,-0.3 -0.969 59.3-153.3-162.8 168.9 41.5 23.1 -6.2 107 115 A F E -EH 54 153B 0 46,-1.9 46,-2.0 -2,-0.3 2,-0.3 -0.988 12.0-137.1-152.8 149.6 38.3 24.9 -7.1 108 116 A Y E -EH 53 152B 32 -55,-2.8 -55,-2.5 -2,-0.3 2,-0.4 -0.809 22.5-160.8 -96.0 149.0 35.6 27.0 -5.6 109 117 A I E -EH 52 151B 4 42,-2.1 42,-0.8 -2,-0.3 2,-0.4 -0.989 7.2-166.4-131.0 138.0 32.0 26.4 -6.4 110 118 A K E -E 51 0B 62 -59,-2.7 -59,-2.4 -2,-0.4 2,-0.6 -0.982 6.1-159.3-122.6 127.8 28.9 28.6 -6.1 111 119 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-3,-1.5 3,-1.6 -7,-0.3 4,-0.2 -0.204 65.1 1.2 68.0-129.5 14.9 0.8 32.3 572 580 A R G 3 S+ 0 0 95 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.552 133.8 58.0 -74.4 -9.0 15.3 4.5 33.0 573 581 A Y G <> S+ 0 0 35 -3,-2.3 4,-2.3 1,-0.1 -1,-0.3 0.346 76.2 106.8 -99.1 1.7 18.8 3.8 34.3 574 582 A S H <> S+ 0 0 0 -3,-1.6 4,-1.2 1,-0.2 -1,-0.1 0.871 81.1 36.3 -51.8 -54.2 20.0 2.3 31.0 575 583 A V H > S+ 0 0 11 -4,-0.2 4,-1.3 2,-0.2 3,-0.3 0.925 116.6 50.8 -74.1 -42.8 22.2 5.0 29.6 576 584 A E H > S+ 0 0 18 1,-0.2 4,-1.8 -4,-0.2 3,-0.4 0.889 107.1 56.0 -62.8 -31.8 23.7 6.2 32.9 577 585 A M H X S+ 0 0 3 -4,-2.3 4,-1.8 1,-0.3 -1,-0.2 0.862 103.9 54.1 -68.2 -32.8 24.6 2.5 33.8 578 586 A S H X S+ 0 0 0 -4,-1.2 4,-1.9 -3,-0.3 -1,-0.3 0.785 104.4 54.9 -74.0 -25.3 26.5 2.4 30.5 579 587 A A H X S+ 0 0 0 -4,-1.3 4,-0.9 -3,-0.4 -2,-0.2 0.858 105.1 53.0 -67.5 -36.7 28.5 5.5 31.7 580 588 A V H >< S+ 0 0 52 -4,-1.8 3,-0.8 2,-0.2 4,-0.4 0.926 110.1 47.5 -59.1 -41.0 29.4 3.6 34.8 581 589 A V H >< S+ 0 0 19 -4,-1.8 3,-2.1 1,-0.3 4,-0.3 0.883 100.4 66.4 -71.2 -34.6 30.7 0.8 32.6 582 590 A Y H >< S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.3 -1,-0.3 0.766 84.0 75.0 -54.9 -29.2 32.6 3.4 30.5 583 591 A K T << S+ 0 0 117 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.860 101.4 41.9 -48.7 -34.1 34.7 4.0 33.7 584 592 A D T < S+ 0 0 128 -3,-2.1 -1,-0.3 -4,-0.4 -2,-0.2 0.448 87.7 119.6 -97.9 1.0 36.4 0.7 32.8 585 593 A W < - 0 0 11 -3,-1.5 2,-0.4 -4,-0.3 -3,-0.0 -0.445 39.7-174.5 -68.6 125.6 36.7 1.2 29.0 586 594 A V > - 0 0 22 -2,-0.2 3,-1.0 1,-0.1 4,-0.5 -0.975 21.4-144.4-126.3 127.4 40.2 1.2 27.7 587 595 A F G > S+ 0 0 4 -2,-0.4 3,-1.4 1,-0.3 4,-0.3 0.865 98.5 47.6 -49.5 -51.1 41.0 2.0 24.0 588 596 A T G > S+ 0 0 36 1,-0.3 3,-0.7 2,-0.2 -1,-0.3 0.705 102.2 64.3 -72.4 -18.1 43.9 -0.4 23.5 589 597 A D G < S+ 0 0 42 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.572 88.6 71.0 -77.5 -6.0 42.0 -3.3 25.1 590 598 A Q G < S+ 0 0 33 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.693 70.8 105.3 -82.2 -18.0 39.4 -3.1 22.2 591 599 A A S <> S- 0 0 1 -3,-0.7 4,-2.4 -4,-0.3 5,-0.2 -0.427 84.6-122.7 -56.7 129.1 42.1 -4.5 19.9 592 600 A L H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.898 107.0 45.3 -50.6 -48.4 40.9 -8.1 19.3 593 601 A P H > S+ 0 0 28 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.895 113.6 50.6 -62.1 -39.1 44.1 -9.9 20.6 594 602 A A H > S+ 0 0 27 -6,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.898 110.5 50.0 -63.7 -42.6 44.3 -7.6 23.7 595 603 A D H X S+ 0 0 28 -4,-2.4 4,-2.0 1,-0.2 6,-0.2 0.920 109.7 50.4 -58.6 -48.9 40.6 -8.3 24.5 596 604 A L H <>S+ 0 0 0 -4,-2.3 5,-2.4 -5,-0.2 6,-1.1 0.876 113.9 44.5 -58.1 -43.1 41.2 -12.1 24.1 597 605 A I H ><5S+ 0 0 68 -4,-2.0 3,-2.0 4,-0.2 -2,-0.2 0.939 109.5 55.8 -67.2 -47.1 44.2 -12.0 26.5 598 606 A K H 3<5S+ 0 0 96 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.878 110.2 45.4 -56.1 -36.4 42.5 -9.8 29.0 599 607 A R T 3<5S- 0 0 6 -4,-2.0 -228,-2.9 -5,-0.2 -1,-0.3 0.389 115.1-117.5 -91.4 5.2 39.6 -12.2 29.4 600 608 A G T < 5S+ 0 0 9 -3,-2.0 -3,-0.2 -230,-0.2 -2,-0.1 0.636 82.1 121.7 71.2 16.7 42.0 -15.1 29.6 601 609 A M S - 0 0 37 6,-1.9 3,-1.2 -2,-0.2 6,-0.1 -0.682 31.2-161.1-167.4 106.0 52.5 -17.8 21.7 606 614 A P T 3 S+ 0 0 127 0, 0.0 5,-0.2 0, 0.0 6,-0.1 0.736 89.3 61.2 -65.3 -24.2 54.8 -17.0 18.8 607 615 A S T 3 S+ 0 0 104 4,-0.1 5,-0.0 3,-0.1 6,-0.0 0.614 87.2 92.6 -80.6 -10.2 54.4 -20.4 17.0 608 616 A C S X S- 0 0 31 -3,-1.2 3,-2.2 1,-0.1 -3,-0.1 -0.585 90.8-105.5 -85.8 145.7 50.7 -19.9 16.5 609 617 A P T 3 S+ 0 0 123 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.755 115.8 24.7 -36.6 -49.6 49.2 -18.3 13.3 610 618 A H T 3 S- 0 0 45 2,-0.5 3,-0.1 -5,-0.1 -3,-0.1 0.078 118.2 -97.7-111.2 25.6 48.3 -14.9 14.7 611 619 A G S < S+ 0 0 29 -3,-2.2 -6,-1.9 1,-0.2 2,-0.3 0.494 98.1 86.6 78.5 1.5 50.7 -14.9 17.5 612 620 A I E -T 604 0I 14 -8,-0.2 -2,-0.5 -6,-0.1 2,-0.4 -0.967 67.0-137.5-130.7 155.0 48.2 -16.0 20.2 613 621 A R E -T 603 0I 119 -10,-3.2 -10,-2.6 -2,-0.3 2,-0.6 -0.931 22.8-128.8-111.8 135.1 47.1 -19.4 21.3 614 622 A L E -T 602 0I 30 -2,-0.4 2,-0.5 -12,-0.2 -12,-0.2 -0.744 6.9-155.3 -94.1 115.6 43.4 -20.1 21.9 615 623 A V S S+ 0 0 10 -14,-1.2 -201,-0.1 -2,-0.6 -200,-0.1 -0.775 96.8 30.3 -73.4 126.7 42.1 -21.6 25.1 616 624 A I S S- 0 0 10 -2,-0.5 3,-0.2 -202,-0.1 -1,-0.2 0.921 78.0-161.2 66.3 97.2 38.9 -22.9 23.4 617 625 A E S S+ 0 0 168 1,-0.2 2,-1.7 -3,-0.1 6,-0.1 0.909 82.1 59.9 -73.4 -46.5 39.8 -23.6 19.8 618 626 A D + 0 0 19 -166,-0.2 -1,-0.2 4,-0.1 -257,-0.0 -0.512 64.4 133.0 -85.6 70.9 36.2 -23.6 18.4 619 627 A Y > - 0 0 0 -2,-1.7 4,-2.5 -3,-0.2 3,-0.4 -0.882 39.3-165.9-119.6 93.2 35.4 -20.0 19.4 620 628 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.4 0.859 80.9 50.0 -59.6 -43.7 33.8 -18.8 16.2 621 629 A Y H > S+ 0 0 1 -260,-1.7 4,-2.3 1,-0.2 5,-0.2 0.887 117.5 41.9 -56.7 -42.2 33.8 -15.1 16.9 622 630 A T H > S+ 0 0 0 -3,-0.4 4,-2.1 -261,-0.3 -1,-0.2 0.924 114.6 46.2 -78.2 -41.7 37.4 -15.2 17.9 623 631 A V H X S+ 0 0 30 -4,-2.5 4,-0.8 2,-0.2 -2,-0.2 0.907 120.9 40.2 -71.6 -42.4 38.9 -17.5 15.3 624 632 A D H >X S+ 0 0 0 -4,-2.4 4,-1.5 -5,-0.3 3,-0.6 0.916 114.3 52.4 -69.5 -45.9 37.0 -15.6 12.5 625 633 A G H 3X S+ 0 0 0 -4,-2.3 4,-3.1 -5,-0.4 -2,-0.2 0.853 101.7 61.5 -59.0 -36.1 37.6 -12.2 14.0 626 634 A L H 3X S+ 0 0 7 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.839 102.7 50.4 -60.6 -34.4 41.4 -12.8 14.2 627 635 A E H X S+ 0 0 0 -4,-2.5 4,-0.8 -5,-0.2 3,-0.8 0.944 112.6 47.1 -62.7 -57.6 49.3 2.3 4.2 640 648 A V H >X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 3,-1.4 0.938 112.4 51.6 -49.8 -45.3 50.8 4.3 7.2 641 649 A F H 3< S+ 0 0 64 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.644 98.0 66.0 -78.1 -12.7 54.4 3.2 6.1 642 650 A L H << S+ 0 0 52 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.835 115.0 29.4 -64.4 -30.8 53.7 4.5 2.5 643 651 A Y H << S+ 0 0 27 -3,-1.4 2,-0.8 -4,-0.8 -2,-0.2 0.776 106.0 67.5-107.0 -32.0 53.5 8.0 3.9 644 652 A Y < - 0 0 2 -4,-1.9 -1,-0.2 1,-0.2 3,-0.0 -0.840 54.6-168.9-104.0 110.8 55.7 8.4 7.0 645 653 A K S S- 0 0 195 -2,-0.8 2,-0.3 -3,-0.1 -1,-0.2 0.759 71.5 -9.3 -66.4 -25.2 59.4 8.2 6.2 646 654 A S S > S- 0 0 40 1,-0.1 4,-0.8 37,-0.0 3,-0.2 -0.920 77.5 -92.6-159.9 173.0 60.4 7.9 9.9 647 655 A D H > S+ 0 0 44 -2,-0.3 4,-1.8 1,-0.2 3,-0.5 0.878 122.9 60.3 -67.1 -29.7 59.0 8.3 13.4 648 656 A D H > S+ 0 0 92 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.835 96.4 58.9 -61.7 -37.1 60.1 12.0 13.3 649 657 A T H 4 S+ 0 0 30 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.842 107.9 46.1 -65.1 -32.4 57.9 12.7 10.3 650 658 A L H >< S+ 0 0 0 -4,-0.8 3,-0.7 -3,-0.5 -1,-0.2 0.884 110.8 51.9 -78.3 -38.0 54.9 11.6 12.3 651 659 A R H 3< S+ 0 0 105 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.754 110.4 51.3 -66.8 -23.7 56.0 13.7 15.3 652 660 A E T 3< S+ 0 0 144 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.572 81.4 105.6 -88.3 -17.8 56.3 16.7 12.9 653 661 A D <> - 0 0 5 -3,-0.7 4,-2.2 -4,-0.4 5,-0.2 -0.583 50.6-170.2 -73.6 109.1 52.8 16.3 11.5 654 662 A P H > S+ 0 0 70 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.849 82.3 52.1 -73.5 -29.7 50.8 19.2 13.0 655 663 A E H > S+ 0 0 10 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.935 113.2 42.7 -72.2 -48.3 47.4 17.9 11.8 656 664 A L H > S+ 0 0 6 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.922 115.7 49.8 -60.6 -44.5 47.8 14.4 13.2 657 665 A Q H X S+ 0 0 47 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.853 114.0 44.1 -63.9 -40.0 49.3 15.7 16.4 658 666 A A H X S+ 0 0 35 -4,-2.1 4,-2.2 2,-0.2 5,-0.2 0.862 111.4 55.4 -71.5 -40.0 46.4 18.2 16.9 659 667 A C H X S+ 0 0 10 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.962 112.6 41.3 -53.8 -53.2 43.9 15.6 15.9 660 668 A W H X S+ 0 0 23 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.846 111.7 53.7 -70.0 -38.1 45.1 13.2 18.6 661 669 A K H X S+ 0 0 119 -4,-1.8 4,-2.7 -5,-0.2 -1,-0.2 0.904 112.6 44.6 -62.1 -41.5 45.6 15.7 21.3 662 670 A E H X>S+ 0 0 22 -4,-2.2 4,-2.1 2,-0.2 5,-1.7 0.902 111.4 54.8 -74.8 -34.2 42.0 16.9 20.9 663 671 A L H <>S+ 0 0 1 -4,-2.4 5,-2.5 -5,-0.2 -2,-0.2 0.965 116.6 36.1 -55.0 -53.5 40.7 13.3 20.7 664 672 A V H <5S+ 0 0 16 -4,-2.5 7,-0.3 1,-0.2 -2,-0.2 0.896 124.5 39.6 -69.8 -42.8 42.3 12.5 24.0 665 673 A E H <5S+ 0 0 86 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.641 134.7 9.2 -90.0 -15.7 41.7 15.8 25.8 666 674 A V T ><5S+ 0 0 59 -4,-2.1 3,-1.8 -5,-0.2 -3,-0.2 0.663 124.4 48.4-125.6 -60.7 38.2 16.6 24.6 667 675 A G T 3 > S- 0 0 40 -3,-0.3 4,-1.3 -32,-0.1 3,-0.6 -0.995 73.0-130.2-155.9 139.8 55.8 6.3 16.8 683 691 A R H 3> S+ 0 0 47 -2,-0.3 4,-2.5 1,-0.2 3,-0.2 0.882 110.0 61.0 -63.0 -36.3 54.4 4.9 13.5 684 692 A E H 3> S+ 0 0 102 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.823 102.3 51.8 -56.1 -36.1 53.6 1.7 15.3 685 693 A E H <> S+ 0 0 56 -3,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.848 108.7 50.4 -71.6 -34.8 51.2 3.6 17.6 686 694 A L H X S+ 0 0 2 -4,-1.3 4,-2.6 -3,-0.2 5,-0.2 0.895 109.8 51.4 -68.7 -40.3 49.5 5.2 14.7 687 695 A V H X S+ 0 0 3 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.952 112.3 45.4 -58.2 -48.8 49.1 1.7 13.2 688 696 A E H X S+ 0 0 61 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.951 113.7 48.4 -64.6 -46.1 47.6 0.3 16.4 689 697 A A H X S+ 0 0 2 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.893 115.0 44.8 -61.2 -45.7 45.2 3.3 16.9 690 698 A C H X S+ 0 0 3 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.870 111.1 53.5 -65.4 -41.4 43.9 3.2 13.3 691 699 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.900 109.7 49.1 -56.8 -44.4 43.6 -0.6 13.4 692 700 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.933 111.2 49.3 -62.3 -45.7 41.4 -0.3 16.6 693 701 A I H X S+ 0 0 6 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.931 114.9 42.9 -57.9 -54.4 39.1 2.4 15.1 694 702 A I H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 5,-0.3 0.909 113.7 52.2 -61.7 -43.4 38.5 0.5 11.8 695 703 A W H <>S+ 0 0 3 -4,-2.5 5,-2.8 -5,-0.2 6,-0.4 0.924 112.7 46.3 -53.1 -48.7 38.0 -2.8 13.7 696 704 A T H <>S+ 0 0 6 -4,-2.5 5,-1.4 1,-0.2 -2,-0.2 0.934 115.9 43.6 -59.8 -49.3 35.4 -1.1 16.0 697 705 A A H <5S+ 0 0 0 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.770 127.7 25.0 -71.4 -26.5 33.6 0.6 13.1 698 706 A S T X5S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.2 -3,-0.2 0.823 129.1 13.4-109.6 -81.0 33.5 -2.4 10.9 699 707 A A H >5S+ 0 0 0 -5,-0.3 4,-2.6 2,-0.2 -3,-0.2 0.828 123.2 52.4 -77.1 -33.8 33.8 -6.0 12.2 700 708 A L H >< S+ 0 0 0 -4,-1.7 3,-1.4 -3,-0.4 4,-0.3 0.848 103.2 55.7-104.2 -44.8 24.8 -6.0 15.4 706 714 A F T 3< S+ 0 0 1 -4,-2.6 -3,-0.1 1,-0.3 3,-0.1 0.553 100.4 58.4 -85.9 1.6 23.7 -8.3 12.6 707 715 A G T 3>>S+ 0 0 0 -5,-0.3 4,-2.2 -4,-0.2 5,-0.6 0.430 77.7 99.6 -99.3 4.2 22.8 -11.3 14.6 708 716 A Q H <>5S+ 0 0 8 -3,-1.4 4,-2.0 1,-0.2 -2,-0.1 0.932 91.1 30.3 -62.3 -49.1 20.2 -9.4 16.6 709 717 A Y H >5S+ 0 0 2 53,-0.5 4,-2.6 -4,-0.3 -1,-0.2 0.929 116.6 56.7 -75.4 -45.3 17.1 -10.5 14.8 710 718 A P H 45S+ 0 0 1 0, 0.0 -368,-2.3 0, 0.0 -2,-0.2 0.851 125.4 22.8 -53.8 -33.6 18.4 -14.0 13.7 711 719 A Y H <5S+ 0 0 0 -4,-2.2 3,-0.3 -370,-0.1 -2,-0.2 0.799 135.9 33.3 -97.4 -43.7 19.1 -15.0 17.3 712 720 A G H <> S- 0 0 0 -3,-0.3 4,-1.5 -5,-0.1 3,-1.3 -0.972 80.4-157.5-103.8 111.4 12.4 -15.1 18.9 715 723 A I T 34 S+ 0 0 0 -2,-0.6 35,-0.2 1,-0.3 -1,-0.1 0.757 88.3 66.7 -62.2 -18.9 11.8 -13.3 22.2 716 724 A L T 34 S+ 0 0 0 1,-0.2 -1,-0.3 2,-0.2 -4,-0.1 0.837 104.1 43.3 -73.2 -31.7 11.9 -16.7 24.0 717 725 A N T <4 S+ 0 0 11 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.852 129.1 24.5 -85.4 -38.9 15.7 -17.1 23.2 718 726 A R S < S- 0 0 23 -4,-1.5 -1,-0.2 -6,-0.2 -2,-0.2 -0.626 77.0-175.2-126.0 76.9 16.7 -13.5 24.0 719 727 A P - 0 0 1 0, 0.0 -217,-0.3 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