==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-JUL-12 4FYE . COMPND 2 MOLECULE: SIDF, INHIBITOR OF GROWTH FAMILY, MEMBER 3; . SOURCE 2 ORGANISM_SCIENTIFIC: LEGIONELLA PNEUMOPHILA SUBSP. PNEUMOPH . AUTHOR F.S.HSU,W.ZHU,L.BRENNAN,L.TAO,Z.Q.LUO,Y.MAO . 725 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32244.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 523 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 28 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 334 46.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.8 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 1 1 1 0 2 1 1 0 2 0 1 2 0 1 0 0 0 1 2 0 0 1 0 0 2 0 2 RESIDUES PER ALPHA HELIX . 0 0 0 0 2 0 0 1 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 0 0 1 1 0 0 3 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 . 0 0 0 1 0 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 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 4 A I 0 0 78 0, 0.0 381,-0.1 0, 0.0 379,-0.1 0.000 360.0 360.0 360.0 134.9 -20.0 50.3 32.2 2 5 A T + 0 0 14 379,-0.1 2,-0.2 317,-0.0 3,-0.1 -0.473 360.0 139.4-118.6 52.6 -18.0 53.3 33.5 3 6 A E - 0 0 63 1,-0.1 2,-0.1 2,-0.0 294,-0.0 -0.589 64.8 -85.4 -99.5 157.1 -17.0 51.2 36.5 4 7 A N > - 0 0 11 -2,-0.2 4,-2.7 1,-0.1 5,-0.2 -0.398 37.2-128.3 -63.4 136.2 -13.6 51.2 38.2 5 8 A I H > S+ 0 0 12 289,-2.7 4,-3.2 1,-0.2 5,-0.2 0.925 106.3 50.2 -57.1 -46.8 -11.3 48.6 36.5 6 9 A E H > S+ 0 0 87 288,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.908 111.5 47.1 -60.9 -43.2 -10.4 46.8 39.7 7 10 A T H > S+ 0 0 51 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.972 114.0 48.6 -69.1 -45.6 -14.1 46.4 40.8 8 11 A Y H X S+ 0 0 18 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.935 110.3 49.9 -50.2 -48.3 -15.0 45.2 37.3 9 12 A V H X S+ 0 0 0 -4,-3.2 4,-1.1 1,-0.2 -1,-0.2 0.896 109.7 53.8 -62.4 -35.7 -12.1 42.7 37.2 10 13 A T H >< S+ 0 0 39 -4,-2.2 3,-0.7 -5,-0.2 4,-0.2 0.922 108.1 47.3 -65.5 -46.7 -13.2 41.4 40.6 11 14 A H H >< S+ 0 0 85 -4,-2.5 3,-1.6 1,-0.2 -1,-0.2 0.909 107.8 59.0 -59.0 -36.2 -16.7 40.8 39.5 12 15 A L H 3< S+ 0 0 1 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.754 104.4 49.4 -65.3 -28.1 -15.4 39.1 36.4 13 16 A L T << S+ 0 0 3 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.343 99.8 84.0 -93.9 5.3 -13.5 36.5 38.4 14 17 A S S < S- 0 0 48 -3,-1.6 2,-0.8 -4,-0.2 -3,-0.1 -0.058 98.9 -48.9 -97.6-160.4 -16.4 35.6 40.6 15 18 A D - 0 0 169 25,-0.0 2,-0.2 -2,-0.0 -1,-0.1 -0.607 66.0-169.1 -79.5 109.4 -19.4 33.2 40.3 16 19 A L - 0 0 28 -2,-0.8 23,-0.1 -4,-0.1 -4,-0.0 -0.644 25.6-103.4-105.2 159.8 -20.9 33.8 36.9 17 20 A E - 0 0 113 21,-0.3 21,-3.0 -2,-0.2 -1,-0.0 -0.655 39.7-121.9 -80.8 121.7 -24.1 32.7 35.2 18 21 A P B -A 37 0A 91 0, 0.0 19,-0.3 0, 0.0 -1,-0.1 -0.136 18.3-147.0 -55.1 150.0 -23.7 30.0 32.5 19 22 A V - 0 0 18 17,-1.8 17,-0.3 19,-0.0 2,-0.1 -0.999 14.1-129.4-122.8 128.2 -24.8 30.5 28.9 20 23 A P > - 0 0 67 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.391 28.6-107.4 -71.0 153.4 -26.1 27.6 26.7 21 24 A S G > S+ 0 0 91 1,-0.3 3,-1.6 2,-0.2 5,-0.1 0.808 115.1 58.2 -57.0 -42.8 -24.6 27.0 23.2 22 25 A Q G 3 S+ 0 0 155 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.660 108.6 51.1 -63.4 -14.4 -27.5 28.3 21.0 23 26 A N G < S+ 0 0 97 -3,-1.7 -1,-0.3 3,-0.0 -2,-0.2 0.481 84.4 108.6-103.1 -2.4 -27.1 31.6 22.9 24 27 A Q S < S- 0 0 52 -3,-1.6 3,-0.1 -4,-0.3 -3,-0.0 -0.379 72.5-126.8 -75.3 149.7 -23.4 32.2 22.5 25 28 A H S S- 0 0 65 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.717 85.9 -13.5 -63.4 -22.7 -22.1 34.9 20.1 26 29 A L S S- 0 0 22 -5,-0.1 2,-0.5 54,-0.0 -1,-0.2 -0.976 81.9 -82.1-172.1 164.8 -19.9 32.5 18.2 27 30 A A + 0 0 18 -2,-0.3 50,-0.1 46,-0.2 -6,-0.0 -0.690 37.0 166.1 -89.6 125.6 -18.4 29.0 18.4 28 31 A Y - 0 0 3 -2,-0.5 -1,-0.1 6,-0.1 45,-0.1 0.649 29.0-159.0-103.5 -20.7 -15.3 28.5 20.5 29 32 A G + 0 0 22 5,-0.1 5,-0.4 43,-0.1 4,-0.1 -0.126 56.6 101.4 67.0-161.4 -15.3 24.6 20.7 30 33 A Y >> - 0 0 15 3,-0.1 4,-2.5 1,-0.1 3,-2.3 0.972 68.9-144.9 46.9 60.4 -13.4 22.7 23.4 31 34 A P T 34 S+ 0 0 109 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.220 79.9 17.5 -54.2 137.2 -16.7 22.1 25.4 32 35 A G T 34 S+ 0 0 60 2,-0.3 3,-0.2 1,-0.1 -2,-0.1 0.300 125.3 59.1 78.7 -13.4 -16.0 22.1 29.2 33 36 A E T <4 S+ 0 0 34 -3,-2.3 2,-1.3 1,-0.2 18,-0.4 0.768 103.4 46.9-102.7 -51.9 -12.6 23.8 28.7 34 37 A R S < S- 0 0 17 -4,-2.5 2,-0.3 -5,-0.4 -2,-0.3 -0.662 84.9-172.4 -88.1 89.7 -13.9 27.1 26.9 35 38 A Q E - B 0 49A 82 14,-2.1 14,-3.0 -2,-1.3 2,-0.4 -0.676 10.7-148.5 -96.2 141.0 -16.7 28.0 29.2 36 39 A V E + B 0 48A 10 -2,-0.3 -17,-1.8 -17,-0.3 2,-0.3 -0.874 20.8 166.9-115.6 142.4 -19.1 30.7 28.4 37 40 A F E -AB 18 47A 36 10,-2.1 10,-2.2 -2,-0.4 2,-0.2 -0.883 37.6 -90.3-148.6 166.5 -20.9 32.9 30.9 38 41 A K E - B 0 46A 97 -21,-3.0 -21,-0.3 -2,-0.3 8,-0.2 -0.610 48.8-103.0 -87.5 145.7 -23.0 36.1 31.2 39 42 A D - 0 0 11 6,-3.0 6,-0.1 3,-0.4 -1,-0.1 -0.482 25.9-137.0 -64.0 133.0 -21.2 39.4 31.9 40 43 A P S S+ 0 0 46 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.602 95.4 14.5 -69.1 -6.5 -21.6 40.2 35.5 41 44 A M S S+ 0 0 50 1,-0.2 2,-0.7 4,-0.0 -2,-0.1 0.663 109.8 70.7-138.7 -43.5 -22.3 43.8 34.7 42 45 A L S > S- 0 0 59 1,-0.1 3,-1.8 -41,-0.1 -3,-0.4 -0.795 76.1-134.0 -93.2 120.7 -23.1 44.5 31.1 43 46 A D T 3 S+ 0 0 143 -2,-0.7 -4,-0.2 1,-0.3 -1,-0.1 0.758 92.7 20.2 -44.0 -62.4 -26.5 43.1 30.2 44 47 A G T 3 S+ 0 0 38 -6,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.214 98.8 111.6 -99.3 17.3 -26.0 41.3 26.8 45 48 A K < - 0 0 74 -3,-1.8 -6,-3.0 -6,-0.1 2,-0.3 -0.587 51.4-149.1 -88.3 154.0 -22.2 40.8 27.0 46 49 A Q E -B 38 0A 16 -8,-0.2 134,-2.5 -2,-0.2 2,-0.4 -0.838 4.5-150.3-121.3 165.1 -20.5 37.4 27.4 47 50 A V E -Bc 37 180A 0 -10,-2.2 -10,-2.1 -2,-0.3 2,-0.5 -0.994 3.3-154.7-135.3 132.0 -17.3 36.1 29.0 48 51 A V E -Bc 36 181A 0 132,-2.9 134,-3.0 -2,-0.4 2,-0.4 -0.939 18.1-171.7-110.0 131.3 -15.3 33.1 28.0 49 52 A V E -Bc 35 182A 7 -14,-3.0 -14,-2.1 -2,-0.5 2,-0.4 -0.936 9.3-173.5-126.7 135.2 -13.2 31.5 30.8 50 53 A V E - c 0 183A 2 132,-2.1 134,-2.6 -2,-0.4 2,-0.5 -0.995 6.4-162.1-125.8 130.3 -10.5 28.8 30.7 51 54 A N E - c 0 184A 61 -2,-0.4 134,-0.2 -18,-0.4 132,-0.0 -0.927 31.3-111.4-101.8 131.7 -8.8 27.2 33.7 52 55 A S - 0 0 14 132,-2.1 2,-0.3 -2,-0.5 134,-0.1 -0.374 35.4-174.2 -59.0 134.4 -5.5 25.3 33.2 53 56 A Q - 0 0 117 132,-0.0 8,-2.2 5,-0.0 9,-1.2 -0.883 7.3-159.2-118.7 158.1 -5.8 21.6 33.6 54 57 A Y B -G 60 0B 85 -2,-0.3 2,-0.1 6,-0.3 -2,-0.0 -0.929 14.1-120.4-137.3 157.6 -2.8 19.2 33.5 55 58 A D > - 0 0 57 4,-3.3 3,-2.6 -2,-0.3 6,-0.0 -0.279 51.6 -82.5 -85.4-176.8 -1.9 15.6 32.9 56 59 A K T 3 S+ 0 0 194 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.635 129.9 58.1 -66.1 -14.2 -0.1 13.4 35.5 57 60 A H T 3 S- 0 0 156 2,-0.2 -1,-0.3 0, 0.0 0, 0.0 0.436 117.4-110.5 -92.1 0.7 3.2 14.8 34.3 58 61 A G S < S+ 0 0 42 -3,-2.6 -2,-0.1 1,-0.3 -5,-0.0 0.630 76.6 136.6 77.8 10.3 2.2 18.4 35.1 59 62 A R - 0 0 38 1,-0.1 -4,-3.3 -4,-0.0 -1,-0.3 -0.713 61.5-103.3 -88.9 141.0 2.1 19.0 31.3 60 63 A P B -G 54 0B 9 0, 0.0 -6,-0.3 0, 0.0 66,-0.1 -0.470 30.9-176.8 -67.5 143.4 -1.0 21.1 30.3 61 64 A V + 0 0 84 -8,-2.2 3,-0.4 -2,-0.2 2,-0.2 0.551 69.3 73.2-115.2 -13.8 -4.0 19.5 28.6 62 65 A T S S+ 0 0 8 -9,-1.2 623,-0.1 1,-0.2 -10,-0.1 -0.593 89.5 37.0 -90.6 162.2 -5.8 22.8 28.1 63 66 A G S S+ 0 0 6 1,-0.2 -1,-0.2 -2,-0.2 62,-0.1 0.802 86.6 134.9 71.1 26.6 -4.7 25.3 25.5 64 67 A Q - 0 0 20 -3,-0.4 -1,-0.2 60,-0.1 60,-0.1 -0.896 59.4-113.7-114.0 130.2 -3.8 22.4 23.2 65 68 A P - 0 0 0 0, 0.0 58,-2.7 0, 0.0 2,-0.4 -0.411 30.2-175.6 -68.3 141.8 -4.8 22.4 19.5 66 69 A D B > -H 122 0C 24 56,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.965 16.6-153.6-132.6 116.3 -7.3 19.9 18.4 67 70 A V H > S+ 0 0 0 54,-2.3 4,-2.7 -2,-0.4 5,-0.2 0.861 94.0 55.6 -69.0 -31.8 -8.2 19.8 14.7 68 71 A I H > S+ 0 0 24 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.959 110.6 45.5 -53.6 -51.1 -11.6 18.3 15.1 69 72 A Q H > S+ 0 0 36 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.904 113.8 48.2 -60.8 -42.9 -12.6 21.2 17.4 70 73 A E H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 -1,-0.2 0.876 109.8 53.1 -69.0 -40.1 -11.1 23.8 15.1 71 74 A A H X S+ 0 0 0 -4,-2.7 4,-3.0 -5,-0.2 -1,-0.2 0.926 109.8 48.6 -55.4 -46.7 -12.9 22.2 12.2 72 75 A N H X S+ 0 0 39 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.917 112.0 49.1 -60.0 -44.6 -16.1 22.5 14.1 73 76 A N H X S+ 0 0 1 -4,-2.5 4,-2.7 1,-0.2 5,-0.3 0.940 113.3 47.0 -58.1 -51.3 -15.4 26.2 14.9 74 77 A Y H X S+ 0 0 28 -4,-3.0 4,-1.9 2,-0.2 5,-0.3 0.926 113.3 48.3 -54.4 -49.9 -14.6 26.9 11.3 75 78 A I H X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.966 117.3 39.9 -57.4 -52.8 -17.7 25.1 10.1 76 79 A D H X S+ 0 0 57 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.856 115.0 50.4 -69.0 -40.4 -20.1 26.9 12.5 77 80 A N H X S+ 0 0 13 -4,-2.7 4,-1.9 -5,-0.2 -1,-0.2 0.890 114.2 44.0 -72.2 -36.5 -18.6 30.3 12.4 78 81 A L H X S+ 0 0 23 -4,-1.9 4,-3.1 -5,-0.3 -2,-0.2 0.913 110.9 56.3 -69.9 -40.3 -18.6 30.4 8.6 79 82 A V H X S+ 0 0 14 -4,-2.7 4,-1.6 -5,-0.3 -2,-0.2 0.898 107.0 50.3 -57.7 -38.7 -22.2 28.9 8.6 80 83 A A H X S+ 0 0 41 -4,-2.1 4,-2.3 2,-0.2 3,-0.4 0.962 110.1 48.0 -66.7 -49.6 -23.2 31.8 10.7 81 84 A A H X S+ 0 0 3 -4,-1.9 4,-2.5 1,-0.3 -2,-0.2 0.928 111.0 53.8 -52.7 -45.3 -21.6 34.4 8.4 82 85 A A H X S+ 0 0 0 -4,-3.1 4,-2.2 1,-0.2 -1,-0.3 0.886 108.5 47.4 -56.5 -39.7 -23.4 32.6 5.5 83 86 A K H X S+ 0 0 58 -4,-1.6 4,-1.7 -3,-0.4 -1,-0.2 0.870 109.0 53.6 -77.5 -33.9 -26.8 32.9 7.1 84 87 A S H X S+ 0 0 35 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.937 110.3 48.8 -62.6 -45.2 -26.3 36.5 7.9 85 88 A L H X S+ 0 0 14 -4,-2.5 4,-0.6 1,-0.2 -2,-0.2 0.908 111.7 46.1 -64.0 -46.6 -25.5 37.2 4.3 86 89 A I H < S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.779 112.1 54.6 -68.8 -23.5 -28.4 35.3 2.8 87 90 A D H < S+ 0 0 85 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.886 113.6 38.9 -73.8 -40.0 -30.8 37.0 5.4 88 91 A K H < S+ 0 0 134 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.470 100.0 104.0 -91.0 4.6 -29.7 40.5 4.4 89 92 A D S < S- 0 0 24 -4,-0.6 5,-0.1 -5,-0.1 -3,-0.1 -0.285 71.6-129.3 -86.6 167.8 -29.6 39.8 0.7 90 93 A K S S+ 0 0 213 -2,-0.0 -1,-0.1 2,-0.0 -4,-0.1 0.664 80.5 88.1 -90.8 -16.5 -32.0 40.8 -2.1 91 94 A K S S- 0 0 116 1,-0.1 2,-0.1 2,-0.1 3,-0.1 -0.215 71.2-129.4 -75.4 166.4 -32.4 37.3 -3.7 92 95 A G S S+ 0 0 48 1,-0.1 -1,-0.1 2,-0.1 5,-0.1 -0.236 73.3 74.1-107.0-161.5 -35.0 34.8 -2.5 93 96 A E > + 0 0 133 -2,-0.1 4,-1.5 3,-0.1 5,-0.2 0.940 53.3 161.6 55.1 49.8 -35.2 31.1 -1.3 94 97 A K H > + 0 0 62 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.955 69.5 47.1 -65.1 -46.9 -33.6 32.1 1.8 95 98 A D H > S+ 0 0 103 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.934 107.1 55.1 -62.0 -48.6 -34.8 29.0 3.6 96 99 A L H > S+ 0 0 103 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.875 114.0 43.1 -47.2 -42.8 -33.7 26.6 0.9 97 100 A R H X S+ 0 0 21 -4,-1.5 4,-1.2 2,-0.2 -1,-0.2 0.897 112.8 49.2 -80.1 -40.9 -30.3 28.0 1.1 98 101 A K H >X S+ 0 0 39 -4,-2.6 4,-2.4 1,-0.2 3,-0.6 0.951 114.2 47.1 -61.2 -48.7 -29.9 28.2 4.8 99 102 A N H 3X S+ 0 0 96 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.825 108.8 54.6 -60.4 -35.7 -31.1 24.6 5.2 100 103 A A H 3X S+ 0 0 27 -4,-1.5 4,-1.7 -5,-0.3 -1,-0.2 0.825 109.3 48.1 -67.4 -27.4 -28.8 23.4 2.5 101 104 A I H > - 0 0 62 0, 0.0 3,-1.2 0, 0.0 4,-0.7 -0.527 18.7-125.0 -68.3 137.8 -9.1 9.5 14.9 118 121 A S T 34 S+ 0 0 84 1,-0.3 3,-0.4 2,-0.2 4,-0.3 0.782 104.9 51.2 -51.2 -39.0 -9.4 11.4 18.1 119 122 A D T 34 S+ 0 0 139 1,-0.3 -1,-0.3 2,-0.2 3,-0.2 0.619 109.4 47.9 -88.3 -12.1 -6.0 10.7 19.4 120 123 A K T <4 S+ 0 0 89 -3,-1.2 20,-0.3 1,-0.1 -1,-0.3 0.508 98.7 75.5 -94.0 -2.3 -4.1 11.7 16.3 121 124 A A S < S+ 0 0 0 -4,-0.7 -54,-2.3 -3,-0.4 2,-0.3 0.642 81.4 79.5 -80.0 -13.4 -6.3 14.9 16.3 122 125 A K B -H 66 0C 112 -4,-0.3 -56,-0.2 -56,-0.2 2,-0.2 -0.766 64.0-150.4-106.8 142.1 -4.5 16.7 19.1 123 126 A A - 0 0 5 -58,-2.7 2,-0.5 -2,-0.3 11,-0.1 -0.631 9.6-140.1 -97.4 161.2 -1.2 18.5 19.0 124 127 A D > - 0 0 37 -2,-0.2 3,-0.7 4,-0.1 591,-0.1 -0.982 12.7-169.4-118.2 114.2 1.3 18.9 21.8 125 128 A L T 3 S+ 0 0 0 -2,-0.5 588,-1.2 1,-0.2 589,-0.1 0.622 79.8 58.5 -73.1 -14.0 2.7 22.5 21.8 126 129 A F T 3 S+ 0 0 3 586,-0.2 2,-0.3 -66,-0.1 -1,-0.2 0.075 100.0 60.5-117.0 29.3 5.5 21.8 24.3 127 130 A S S < S- 0 0 33 -3,-0.7 586,-0.1 4,-0.0 543,-0.1 -0.871 102.0 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253 A R E -EF 195 243A 61 -42,-3.7 -42,-1.4 -2,-0.4 6,-0.2 -0.915 21.2-137.4-102.3 125.1 -6.7 36.7 42.9 238 254 A H > - 0 0 38 4,-3.1 3,-3.0 -2,-0.5 -44,-0.1 -0.363 26.4-105.5 -84.4 160.3 -6.5 36.4 46.7 239 255 A S T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -47,-0.2 -46,-0.1 0.828 123.3 54.1 -56.7 -31.3 -8.1 33.6 48.6 240 256 A D T 3 S- 0 0 122 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.456 124.3-104.7 -77.8 -2.0 -10.9 36.0 49.7 241 257 A G S < S+ 0 0 14 -3,-3.0 -2,-0.1 1,-0.3 2,-0.1 0.609 78.2 129.8 86.1 12.0 -11.6 36.9 46.0 242 258 A T - 0 0 62 -5,-0.0 -4,-3.1 -4,-0.0 2,-0.4 -0.452 47.3-132.5 -84.6 175.8 -9.9 40.3 46.0 243 259 A V E -F 237 0A 7 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.955 18.2-162.1-135.5 140.4 -7.5 41.2 43.3 244 260 A T E -F 236 0A 67 -8,-2.5 -8,-2.6 -2,-0.4 2,-0.6 -0.998 24.8-142.9-114.1 135.8 -4.0 42.8 42.9 245 261 A I E +F 235 0A 46 -2,-0.4 -10,-0.3 -10,-0.2 3,-0.1 -0.835 21.9 176.9-101.2 120.1 -3.4 43.9 39.3 246 262 A H E + 0 0 50 -12,-2.2 2,-0.3 -2,-0.6 -11,-0.2 0.542 69.9 25.2-100.0 -11.1 0.2 43.4 38.1 247 263 A H E +F 234 0A 12 -13,-1.7 -13,-2.2 2,-0.0 2,-0.3 -0.950 52.6 171.5-157.5 140.0 -0.3 44.6 34.5 248 264 A D E +F 233 0A 13 -2,-0.3 377,-0.3 -15,-0.2 2,-0.2 -0.902 32.9 112.2-150.2 104.9 -2.7 46.9 32.7 249 265 A S E -F 232 0A 0 -17,-2.2 -17,-3.1 -2,-0.3 2,-0.4 -0.798 57.5 -77.1-155.5-164.2 -2.1 47.9 29.1 250 266 A F E -F 231 0A 1 375,-2.7 2,-0.7 -19,-0.2 -19,-0.2 -0.913 14.1-152.1-117.7 137.6 -3.5 47.5 25.6 251 267 A S E -F 230 0A 1 -21,-3.3 -21,-2.9 -2,-0.4 3,-0.2 -0.929 64.7 -45.0 -97.3 122.4 -3.5 44.8 23.1 252 268 A G B -I 627 0D 0 375,-1.6 375,-1.3 -2,-0.7 2,-0.2 -0.512 10.5-155.5 88.8-170.7 -3.8 46.6 19.8 253 269 A P - 0 0 0 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 0.557 44.9-147.6 -72.9 163.1 -4.9 48.6 18.3 254 270 A G - 0 0 3 -27,-1.9 377,-0.2 1,-0.3 376,-0.2 0.108 64.8 -24.0 -78.6-160.8 -4.0 46.8 15.1 255 271 A A - 0 0 21 375,-3.2 -1,-0.3 374,-0.2 -28,-0.3 -0.267 59.1-149.2 -55.5 136.4 -3.2 49.0 12.2 256 272 A R S S+ 0 0 1 -3,-0.2 24,-0.3 103,-0.2 -1,-0.2 0.400 79.9 69.9 -83.7 -1.3 -5.0 52.3 12.7 257 273 A M S S- 0 0 4 23,-0.1 2,-1.9 -33,-0.1 3,-0.1 -0.928 96.4-108.4-124.4 144.1 -5.2 52.5 9.1 258 274 A P > - 0 0 17 0, 0.0 3,-0.6 0, 0.0 4,-0.4 -0.552 37.3-174.6 -75.9 87.8 -7.3 50.6 6.7 259 275 A Y G > S+ 0 0 90 -2,-1.9 3,-1.7 1,-0.2 4,-0.2 0.838 72.3 59.8 -37.9 -52.3 -4.4 48.6 5.1 260 276 A S G > S+ 0 0 82 1,-0.3 3,-1.0 2,-0.2 -1,-0.2 0.811 94.1 61.5 -61.6 -37.7 -6.5 46.8 2.4 261 277 A D G < S+ 0 0 25 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.678 87.8 84.9 -64.3 -15.8 -7.7 49.9 0.6 262 278 A F G X + 0 0 8 -3,-1.7 3,-0.8 -4,-0.4 -1,-0.2 0.741 58.5 104.9 -61.0 -36.7 -4.1 50.7 -0.1 263 279 A K T < S- 0 0 178 -3,-1.0 -3,-0.0 1,-0.2 0, 0.0 -0.196 93.2 -5.3 -60.8 139.2 -3.3 48.8 -3.3 264 280 A G T 3 S+ 0 0 90 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.875 93.3 162.6 54.1 45.6 -3.0 50.6 -6.6 265 281 A A < - 0 0 19 -3,-0.8 -1,-0.2 1,-0.1 -3,-0.0 -0.810 36.5-128.4-110.3 140.5 -4.0 53.9 -5.1 266 282 A D > - 0 0 82 -2,-0.4 4,-1.9 1,-0.1 5,-0.2 -0.219 40.3 -96.7 -70.1 167.1 -3.6 57.5 -6.5 267 283 A D H > S+ 0 0 105 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.816 125.3 55.5 -58.8 -31.0 -2.1 60.2 -4.3 268 284 A Y H >> S+ 0 0 65 2,-0.2 4,-2.5 1,-0.2 3,-0.7 0.992 105.2 49.7 -62.3 -62.3 -5.6 61.3 -3.3 269 285 A K H 3> S+ 0 0 34 1,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.815 110.3 53.6 -45.7 -36.0 -6.6 57.9 -2.1 270 286 A K H 3X S+ 0 0 73 -4,-1.9 4,-2.6 2,-0.2 -1,-0.3 0.888 107.1 48.9 -69.3 -40.9 -3.3 57.9 -0.0 271 287 A L H < S+ 0 0 0 -4,-1.9 3,-1.9 1,-0.2 -1,-0.3 0.912 109.7 54.9 -62.6 -42.8 -10.9 57.3 34.4 294 310 A D H 3< S+ 0 0 26 -4,-2.4 -289,-2.7 1,-0.3 -288,-0.4 0.758 100.9 60.2 -56.8 -36.0 -11.4 53.5 35.0 295 311 A R T 3< S+ 0 0 88 -4,-1.8 2,-0.5 -3,-0.3 -1,-0.3 0.443 90.7 89.2 -79.5 0.3 -8.2 53.5 37.0 296 312 A M < - 0 0 26 -3,-1.9 2,-0.1 -5,-0.2 -291,-0.0 -0.859 67.3-146.2-100.4 133.0 -9.6 55.9 39.5 297 313 A T > - 0 0 51 -2,-0.5 4,-2.0 1,-0.1 5,-0.2 -0.414 34.5-103.2 -76.0 163.7 -11.5 54.8 42.5 298 314 A N H > S+ 0 0 64 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.886 125.5 54.6 -47.4 -46.3 -14.3 56.9 43.8 299 315 A E H > S+ 0 0 146 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.933 107.2 54.1 -56.9 -46.2 -12.1 58.2 46.6 300 316 A D H > S+ 0 0 65 2,-0.2 4,-1.0 1,-0.2 -2,-0.2 0.872 109.3 44.9 -54.5 -47.2 -9.6 59.2 43.8 301 317 A L H >< S+ 0 0 0 -4,-2.0 3,-0.6 1,-0.2 4,-0.4 0.956 112.1 53.4 -67.3 -45.5 -12.1 61.3 41.9 302 318 A W H >< S+ 0 0 74 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.874 105.5 52.3 -47.8 -45.7 -13.4 62.9 45.1 303 319 A N H 3< S+ 0 0 96 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.790 107.4 55.3 -70.0 -23.4 -10.0 64.0 46.1 304 320 A K T << S+ 0 0 110 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.444 89.0 85.2 -89.1 -1.3 -9.6 65.6 42.8 305 321 A I S < S- 0 0 1 -3,-1.4 5,-0.1 -4,-0.4 4,-0.1 -0.869 89.3-114.2-103.1 120.0 -12.7 67.7 43.0 306 322 A P >> - 0 0 48 0, 0.0 3,-2.5 0, 0.0 4,-0.5 -0.151 28.0-112.9 -55.7 146.8 -12.1 71.1 44.8 307 323 A E G >4 S+ 0 0 160 1,-0.3 3,-1.6 2,-0.2 -2,-0.0 0.814 111.9 60.7 -45.2 -40.3 -13.9 71.3 48.1 308 324 A E G 34 S+ 0 0 140 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.431 106.4 46.0 -78.4 -1.0 -16.3 74.1 47.0 309 325 A Y G <4 S+ 0 0 111 -3,-2.5 -1,-0.3 -4,-0.1 -2,-0.2 0.364 83.3 110.6-114.6 -0.3 -17.8 72.0 44.1 310 326 A R S << S- 0 0 75 -3,-1.6 2,-0.2 -4,-0.5 3,-0.0 -0.592 70.4-124.6 -76.6 133.3 -18.4 68.8 46.0 311 327 A P - 0 0 27 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.571 11.0-131.0 -73.9 143.4 -22.1 68.1 46.6 312 328 A D S S+ 0 0 166 -2,-0.2 2,-0.5 1,-0.2 -2,-0.0 0.930 95.7 32.7 -59.9 -44.6 -23.1 67.6 50.2 313 329 A E S S- 0 0 140 -3,-0.0 -1,-0.2 0, 0.0 0, 0.0 -0.950 70.9-154.6-119.3 125.1 -24.9 64.5 49.2 314 330 A L - 0 0 72 -2,-0.5 7,-0.1 -3,-0.1 4,-0.1 -0.607 43.6 -89.1 -78.2 152.0 -24.0 62.0 46.5 315 331 A P - 0 0 25 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 -0.277 29.1-120.5 -64.9 151.2 -27.0 60.0 45.1 316 332 A P S S+ 0 0 141 0, 0.0 2,-0.5 0, 0.0 5,-0.1 0.855 92.2 85.1 -60.0 -38.8 -28.0 56.7 46.7 317 333 A D S >> S- 0 0 102 1,-0.2 4,-1.6 2,-0.1 3,-0.9 -0.553 74.6-145.7 -73.6 115.8 -27.5 54.7 43.5 318 334 A A H >> S+ 0 0 79 -2,-0.5 4,-2.6 1,-0.3 3,-0.5 0.869 98.4 51.4 -47.5 -47.4 -23.8 53.7 43.3 319 335 A E H 3> S+ 0 0 93 1,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.852 110.7 48.1 -59.9 -37.3 -23.8 54.0 39.5 320 336 A K H <> S+ 0 0 103 -3,-0.9 4,-1.0 2,-0.2 -1,-0.3 0.682 109.7 54.0 -83.1 -17.2 -25.3 57.4 39.6 321 337 A A H - 0 0 9 55,-0.2 3,-2.0 1,-0.2 10,-0.2 -0.786 32.2-171.4-108.3 91.7 9.3 45.5 9.8 347 363 A A T 3 S+ 0 0 4 -2,-0.7 -1,-0.2 1,-0.3 13,-0.1 0.750 79.5 50.2 -51.3 -33.0 8.8 48.9 8.3 348 364 A G T 3 S+ 0 0 10 -3,-0.1 68,-0.5 8,-0.1 -1,-0.3 0.511 76.7 133.4 -87.2 -3.9 11.6 48.5 5.7 349 365 A Q B < -M 415 0E 17 -3,-2.0 66,-0.3 66,-0.2 8,-0.2 -0.129 35.1-167.6 -57.4 141.0 10.6 45.1 4.2 350 366 A R + 0 0 147 64,-2.4 2,-0.4 1,-0.1 3,-0.2 0.550 65.5 49.3-112.4 -12.7 10.6 44.9 0.5 351 367 A V S S+ 0 0 65 63,-0.5 -1,-0.1 1,-0.2 -2,-0.0 -0.969 121.0 8.2-124.7 150.7 8.9 41.7 -0.4 352 368 A A S S+ 0 0 78 -2,-0.4 -1,-0.2 1,-0.1 -3,-0.1 0.880 86.6 163.0 50.2 36.5 5.5 40.5 1.0 353 369 A A > - 0 0 34 -3,-0.2 3,-1.6 1,-0.1 -7,-0.1 0.781 25.5-166.6 -60.8 -33.1 5.6 44.0 2.3 354 370 A E T 3 - 0 0 111 1,-0.2 -1,-0.1 2,-0.1 -95,-0.0 0.812 69.0 -67.1 42.3 36.5 1.9 44.4 3.1 355 371 A N T 3> S+ 0 0 48 1,-0.1 4,-2.4 -6,-0.1 -1,-0.2 0.823 86.4 150.8 61.0 33.9 2.4 48.2 3.5 356 372 A Q H <> + 0 0 5 -3,-1.6 4,-1.2 1,-0.2 5,-0.2 0.821 67.8 61.2 -65.6 -25.5 4.5 47.9 6.6 357 373 A K H > S+ 0 0 89 2,-0.2 4,-3.3 1,-0.2 3,-0.3 0.952 107.9 41.0 -70.9 -44.2 6.3 51.1 5.6 358 374 A E H >>S+ 0 0 40 2,-0.2 4,-3.2 1,-0.2 5,-0.7 0.902 107.1 62.6 -67.1 -38.3 3.1 53.1 5.9 359 375 A Q H <5S+ 0 0 2 -4,-2.4 4,-0.3 1,-0.2 -1,-0.2 0.826 115.1 35.7 -58.3 -27.2 2.0 51.3 9.0 360 376 A F H X5S+ 0 0 9 -4,-1.2 4,-2.4 -3,-0.3 5,-0.3 0.933 122.4 43.3 -83.2 -57.3 5.1 52.8 10.4 361 377 A E H X5S+ 0 0 68 -4,-3.3 4,-1.7 1,-0.2 -2,-0.2 0.871 115.0 43.6 -64.0 -43.8 5.1 56.1 8.7 362 378 A Y H X5S+ 0 0 12 -4,-3.2 4,-2.0 2,-0.2 -1,-0.2 0.816 116.6 45.9 -71.0 -32.9 1.4 57.2 8.9 363 379 A V H >< S+ 0 0 2 -4,-1.8 3,-1.9 -3,-0.1 23,-0.3 0.713 92.4 123.8 -82.8 -19.4 -1.4 65.3 18.2 371 387 A D T 3< S+ 0 0 14 -4,-1.2 23,-0.2 1,-0.3 3,-0.1 -0.098 81.9 2.5 -54.7 131.0 1.8 65.4 20.3 372 388 A G T 3 S+ 0 0 41 21,-2.4 -1,-0.3 1,-0.3 2,-0.2 0.693 117.3 84.3 62.0 24.1 1.9 68.2 22.9 373 389 A S S < S- 0 0 35 -3,-1.9 20,-2.1 20,-0.4 -1,-0.3 -0.686 77.1 -92.4-131.3-161.9 -1.5 69.6 22.0 374 390 A K E -L 392 0D 147 18,-0.2 2,-0.3 -2,-0.2 18,-0.2 -0.736 22.0-158.6-110.9 155.0 -5.2 68.9 22.9 375 391 A A E -L 391 0D 5 16,-1.7 16,-1.5 -2,-0.3 2,-0.5 -0.997 21.8-126.2-131.5 142.8 -8.1 66.7 21.4 376 392 A K E +L 390 0D 170 -2,-0.3 14,-0.3 14,-0.2 2,-0.2 -0.701 45.6 165.3 -87.7 122.5 -11.8 67.1 21.9 377 393 A I E -L 389 0D 1 12,-2.9 12,-1.7 -2,-0.5 2,-0.4 -0.659 36.0-116.9-134.5 173.5 -13.1 63.8 23.2 378 394 A T E -L 388 0D 9 10,-0.2 2,-0.5 -2,-0.2 10,-0.2 -0.980 21.3-160.6-121.2 136.5 -16.2 62.1 24.8 379 395 A I E -L 387 0D 0 8,-3.0 8,-2.4 -2,-0.4 2,-0.5 -0.975 17.3-132.6-119.5 123.1 -16.0 60.5 28.2 380 396 A Q E +L 386 0D 18 -2,-0.5 6,-0.3 6,-0.2 3,-0.1 -0.638 27.1 174.6 -67.8 120.7 -18.7 58.0 29.2 381 397 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0.772 92.0 67.8 -70.6 -21.1 13.0 28.3 19.3 708 724 A A G 3 S+ 0 0 17 1,-0.3 -41,-3.0 -42,-0.1 -1,-0.3 0.658 86.6 72.5 -73.6 -11.4 14.6 28.9 22.7 709 725 A N G < S+ 0 0 4 -3,-2.5 2,-0.4 -43,-0.2 -1,-0.3 0.592 100.2 42.9 -70.6 -16.9 12.5 32.1 23.0 710 726 A F < - 0 0 1 -3,-1.5 -1,-0.1 -4,-0.2 -33,-0.1 -0.996 64.0-142.7-142.2 140.7 9.2 30.3 23.5 711 727 A A S S+ 0 0 1 -2,-0.4 -1,-0.1 -34,-0.1 -30,-0.1 0.870 88.5 66.6 -59.0 -37.0 7.8 27.3 25.4 712 728 A D S S- 0 0 5 -32,-0.1 -586,-0.2 1,-0.1 -2,-0.1 -0.356 77.7-134.2 -95.6 169.3 5.6 26.4 22.5 713 729 A N - 0 0 21 -588,-1.2 -584,-0.1 -586,-0.1 -587,-0.1 0.205 47.0-106.6-111.1 14.3 6.5 25.1 19.1 714 730 A G S > S+ 0 0 19 -589,-0.1 3,-3.0 1,-0.1 4,-0.5 0.407 73.0 137.2 82.3 1.8 4.1 27.3 16.9 715 731 A L T >> + 0 0 0 1,-0.3 4,-1.0 2,-0.2 3,-0.6 0.736 63.2 69.5 -57.9 -26.1 1.6 24.6 16.0 716 732 A F H 3> S+ 0 0 10 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.788 88.7 69.3 -55.1 -25.1 -1.3 27.0 16.6 717 733 A G H <> S+ 0 0 8 -3,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.890 94.1 53.0 -60.3 -39.4 0.1 28.7 13.5 718 734 A K H <4 S+ 0 0 88 -3,-0.6 4,-0.4 -4,-0.5 -1,-0.2 0.816 108.9 48.6 -68.4 -32.6 -1.1 25.8 11.3 719 735 A V H >< S+ 0 0 0 -4,-1.0 3,-2.2 1,-0.2 4,-0.4 0.915 102.5 63.0 -70.6 -43.0 -4.6 26.0 12.6 720 736 A A H >X S+ 0 0 5 -4,-2.3 3,-2.0 -20,-0.3 4,-0.6 0.876 88.9 71.7 -47.1 -40.8 -4.5 29.8 12.0 721 737 A N H >X S+ 0 0 25 -4,-1.5 3,-1.5 1,-0.3 4,-1.2 0.838 79.6 74.9 -41.1 -39.2 -4.1 28.9 8.3 722 738 A F H <4 S+ 0 0 0 -3,-2.2 -1,-0.3 -4,-0.4 3,-0.2 0.831 91.1 55.8 -46.4 -38.5 -7.7 27.8 8.3 723 739 A A H <4 S+ 0 0 35 -3,-2.0 -1,-0.3 -4,-0.4 -2,-0.2 0.846 107.0 50.3 -63.1 -38.6 -8.7 31.5 8.3 724 740 A K H << S+ 0 0 116 -3,-1.5 -1,-0.2 -4,-0.6 -2,-0.2 0.829 78.9 119.4 -65.0 -37.6 -6.7 32.2 5.2 725 741 A I < 0 0 13 -4,-1.2 -3,-0.0 -3,-0.2 -4,-0.0 0.046 360.0 360.0 -57.5 138.9 -8.0 29.4 2.8 726 742 A K 0 0 152 -562,-0.0 -1,-0.1 -573,-0.0 -577,-0.1 -0.541 360.0 360.0-141.1 360.0 -9.7 30.5 -0.4