==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-JUN-11 3SLC . COMPND 2 MOLECULE: ACETATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR S.CHITTORI,H.S.SAVITHRI,M.R.N.MURTHY . 1578 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 59161.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1145 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 95 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 181 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 15 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 8 0.5 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 . 102 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 159 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 471 29.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 1.8 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 8 4 11 4 5 4 10 1 0 3 5 3 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 4 0 11 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 PARALLEL BRIDGES PER LADDER . 9 9 0 5 5 6 4 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 1 0 0 4 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 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 0 A H 0 0 248 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -35.9 -31.8 -31.7 51.7 2 1 A M - 0 0 188 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.478 360.0-172.4 -80.7 153.6 -30.7 -28.4 50.1 3 2 A S - 0 0 76 -2,-0.1 2,-0.4 2,-0.0 22,-0.0 -0.995 20.0-142.7-149.6 153.1 -30.4 -28.0 46.3 4 3 A S - 0 0 59 -2,-0.3 2,-0.3 21,-0.1 19,-0.0 -0.918 9.2-174.2-112.1 141.6 -29.2 -25.7 43.6 5 4 A K - 0 0 71 -2,-0.4 19,-2.4 2,-0.0 2,-0.3 -0.745 15.6-160.2-135.7 86.8 -31.0 -25.3 40.2 6 5 A L E -Ab 23 86A 1 79,-0.7 81,-2.8 -2,-0.3 82,-0.8 -0.499 9.1-172.7 -74.2 129.6 -28.9 -23.0 38.0 7 6 A V E -Ab 22 88A 0 15,-3.2 15,-2.5 -2,-0.3 2,-0.7 -0.978 22.2-132.9-125.8 135.9 -30.6 -21.3 35.1 8 7 A L E -Ab 21 89A 0 80,-2.2 82,-2.5 -2,-0.4 2,-0.5 -0.798 22.5-155.8 -86.8 114.7 -29.1 -19.2 32.2 9 8 A V E -Ab 20 90A 3 11,-3.4 11,-2.1 -2,-0.7 2,-0.4 -0.817 12.5-173.2 -94.5 125.2 -31.2 -16.1 31.8 10 9 A L E -Ab 19 91A 1 80,-2.6 82,-2.0 -2,-0.5 2,-0.4 -0.974 15.7-176.2-124.1 135.9 -31.0 -14.5 28.3 11 10 A N E -A 18 0A 36 7,-2.5 7,-2.5 -2,-0.4 2,-0.5 -0.880 19.8-165.4-131.1 96.0 -32.5 -11.2 27.1 12 11 A C E +A 17 0A 3 -2,-0.4 5,-0.2 80,-0.4 2,-0.2 -0.757 14.5 169.8-101.3 122.5 -31.9 -10.8 23.4 13 12 A G - 0 0 16 3,-2.6 111,-0.1 -2,-0.5 -2,-0.0 -0.634 50.9 -96.6-110.5 177.5 -32.2 -7.6 21.3 14 13 A S S S+ 0 0 78 1,-0.2 50,-0.1 -2,-0.2 3,-0.1 0.692 124.3 14.6 -69.9 -19.2 -31.1 -6.9 17.7 15 14 A S S S+ 0 0 56 1,-0.1 23,-0.9 22,-0.1 22,-0.4 0.282 125.5 59.1-134.9 4.0 -27.8 -5.4 18.9 16 15 A S - 0 0 46 20,-0.2 -3,-2.6 21,-0.1 2,-0.3 -0.934 49.2-168.4-136.2 157.2 -27.7 -6.5 22.5 17 16 A L E -AC 12 35A 0 18,-1.5 18,-2.2 -2,-0.3 2,-0.6 -0.792 7.7-166.2-147.7 102.3 -27.6 -9.7 24.6 18 17 A K E -AC 11 34A 95 -7,-2.5 -7,-2.5 -2,-0.3 2,-0.3 -0.808 19.5-179.3 -85.8 121.8 -28.1 -9.4 28.4 19 18 A F E +AC 10 33A 4 14,-1.5 14,-2.6 -2,-0.6 2,-0.3 -0.909 10.1 167.3-125.5 150.8 -27.1 -12.7 30.1 20 19 A A E -AC 9 32A 5 -11,-2.1 -11,-3.4 -2,-0.3 2,-0.5 -0.985 27.8-140.1-156.1 151.9 -27.1 -14.1 33.6 21 20 A I E +AC 8 31A 0 10,-2.9 9,-2.6 -2,-0.3 10,-1.0 -0.960 31.1 176.8-116.1 112.2 -26.7 -17.3 35.6 22 21 A I E -AC 7 29A 5 -15,-2.5 -15,-3.2 -2,-0.5 2,-0.9 -0.923 34.1-131.4-117.9 138.3 -29.1 -17.5 38.5 23 22 A D E > -A 6 0A 0 5,-2.5 4,-2.9 -2,-0.4 3,-0.4 -0.818 22.2-155.6 -81.9 107.8 -29.7 -20.2 41.0 24 23 A A T 4 S+ 0 0 9 -19,-2.4 -1,-0.2 -2,-0.9 -18,-0.1 0.723 84.1 63.1 -60.8 -24.8 -33.5 -20.3 40.9 25 24 A V T 4 S+ 0 0 85 -20,-0.2 -1,-0.2 1,-0.1 -21,-0.1 0.938 127.4 1.4 -68.1 -51.0 -33.8 -21.8 44.4 26 25 A N T 4 S- 0 0 97 -3,-0.4 -2,-0.2 2,-0.1 -1,-0.1 0.545 98.7-109.3-118.1 -15.3 -32.2 -19.0 46.4 27 26 A G < + 0 0 23 -4,-2.9 2,-0.2 1,-0.2 -3,-0.1 0.519 54.4 164.2 98.1 8.4 -31.4 -16.3 43.8 28 27 A D - 0 0 78 -5,-0.4 -5,-2.5 -6,-0.1 2,-0.6 -0.392 29.8-142.4 -63.4 127.5 -27.6 -16.5 43.8 29 28 A E E +C 22 0A 114 -7,-0.2 -7,-0.2 -2,-0.2 3,-0.1 -0.840 25.2 171.9 -95.9 116.7 -26.0 -14.8 40.8 30 29 A Y E S+ 0 0 75 -9,-2.6 2,-0.3 -2,-0.6 -1,-0.2 0.748 70.4 3.6 -92.1 -28.9 -23.0 -16.7 39.5 31 30 A L E +C 21 0A 0 -10,-1.0 -10,-2.9 19,-0.1 -1,-0.3 -0.982 58.7 175.0-155.8 144.1 -22.5 -14.6 36.3 32 31 A S E +CD 20 48A 31 16,-2.0 16,-3.0 -2,-0.3 2,-0.3 -0.971 17.5 139.7-149.3 144.9 -24.0 -11.6 34.7 33 32 A G E -CD 19 47A 12 -14,-2.6 -14,-1.5 -2,-0.3 2,-0.3 -0.935 35.1-124.6-164.0-172.2 -23.0 -9.6 31.5 34 33 A L E -CD 18 46A 54 12,-2.8 12,-2.8 -2,-0.3 2,-0.6 -0.908 7.0-161.2-155.3 116.5 -23.9 -7.7 28.4 35 34 A A E +CD 17 45A 0 -18,-2.2 -18,-1.5 -2,-0.3 10,-0.2 -0.911 32.6 168.8 -98.9 121.3 -22.7 -8.1 24.8 36 35 A E E + D 0 44A 47 8,-2.3 8,-1.4 -2,-0.6 -20,-0.2 -0.719 36.2 48.2-131.5 174.1 -23.4 -4.9 22.8 37 36 A C > - 0 0 29 -22,-0.4 3,-0.8 -2,-0.2 6,-0.5 0.949 68.6-164.2 58.2 58.0 -22.7 -3.0 19.5 38 37 A F T 3 + 0 0 8 -23,-0.9 25,-0.2 1,-0.2 -1,-0.2 -0.470 65.4 15.7 -77.4 142.2 -23.6 -5.9 17.2 39 38 A H T 3 S+ 0 0 123 23,-1.3 -1,-0.2 1,-0.3 21,-0.1 0.776 109.1 100.1 65.9 31.7 -22.6 -5.7 13.5 40 39 A L S X S- 0 0 83 -3,-0.8 21,-2.9 19,-0.2 3,-0.8 -0.882 86.2-110.1-136.9 164.8 -20.1 -2.9 14.2 41 40 A P T 3 S+ 0 0 111 0, 0.0 18,-0.2 0, 0.0 19,-0.1 0.780 115.1 61.5 -66.8 -24.8 -16.3 -2.6 14.8 42 41 A E T 3 S+ 0 0 83 -4,-0.1 -6,-0.1 18,-0.1 -4,-0.1 0.658 70.2 149.7 -75.1 -18.1 -16.9 -1.8 18.5 43 42 A A < + 0 0 0 -3,-0.8 15,-1.4 -6,-0.5 16,-1.1 0.184 22.7 161.9 -28.8 105.7 -18.6 -5.2 19.2 44 43 A R E -DE 36 57A 70 -8,-1.4 -8,-2.3 13,-0.3 2,-0.4 -0.846 33.4-145.6-132.6 162.5 -17.7 -6.0 22.8 45 44 A I E -DE 35 56A 0 11,-4.0 11,-2.1 -2,-0.3 2,-0.4 -0.984 13.4-168.2-135.2 122.4 -18.9 -8.1 25.7 46 45 A K E +DE 34 55A 48 -12,-2.8 -12,-2.8 -2,-0.4 2,-0.3 -0.856 12.4 170.3-108.3 144.0 -18.8 -7.1 29.4 47 46 A W E -DE 33 54A 7 7,-2.3 7,-2.3 -2,-0.4 2,-0.5 -0.987 27.9-155.0-155.3 146.0 -19.3 -9.4 32.4 48 47 A K E +DE 32 53A 30 -16,-3.0 -16,-2.0 -2,-0.3 5,-0.2 -0.987 30.9 155.8-113.9 125.9 -19.0 -9.6 36.2 49 48 A M + 0 0 20 3,-1.0 -1,-0.1 -2,-0.5 4,-0.1 0.776 67.5 12.6-115.4 -72.8 -18.5 -13.2 37.5 50 49 A D S S- 0 0 148 2,-0.2 -19,-0.1 -19,-0.0 3,-0.1 0.517 133.7 -86.0 -87.2 -7.8 -16.9 -14.1 40.8 51 50 A G S S+ 0 0 62 -19,-0.1 2,-0.3 1,-0.1 -3,-0.1 0.183 99.1 110.2-131.5 115.7 -17.5 -11.2 40.7 52 51 A S - 0 0 51 -5,-0.1 -3,-1.0 1099,-0.0 2,-0.3 -0.884 66.3 -90.6-122.2 159.4 -15.1 -8.6 39.2 53 52 A K E +E 48 0A 135 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.519 41.8 175.9 -79.4 125.7 -15.4 -6.6 36.0 54 53 A Q E -E 47 0A 7 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.4 -0.983 7.2-169.2-126.0 139.1 -14.0 -8.0 32.7 55 54 A E E +E 46 0A 117 1094,-2.9 2,-0.3 -2,-0.4 -9,-0.2 -0.996 13.5 159.5-131.4 131.1 -14.3 -6.4 29.2 56 55 A A E -E 45 0A 12 -11,-2.1 -11,-4.0 -2,-0.4 2,-0.4 -0.978 33.6-122.6-144.1 155.4 -13.5 -8.0 25.8 57 56 A A E -E 44 0A 72 -2,-0.3 -13,-0.3 -13,-0.3 -14,-0.1 -0.845 6.5-156.5-101.0 137.2 -14.3 -7.5 22.2 58 57 A L - 0 0 31 -15,-1.4 -14,-0.2 -2,-0.4 5,-0.1 0.584 58.8 -88.9 -86.6 -12.0 -15.8 -10.3 20.1 59 58 A G - 0 0 34 -16,-1.1 3,-0.4 -18,-0.2 -1,-0.2 -0.134 55.2 -52.2 115.8 149.9 -14.5 -8.8 16.8 60 59 A A S S+ 0 0 84 1,-0.2 -22,-0.1 -2,-0.1 -18,-0.1 -0.329 125.5 15.1 -55.6 120.5 -15.7 -6.3 14.2 61 60 A G S S+ 0 0 43 -21,-2.9 2,-0.4 -24,-0.3 -1,-0.2 0.959 86.3 179.2 75.3 57.6 -19.2 -7.4 13.1 62 61 A A - 0 0 2 -22,-0.5 -23,-1.3 -3,-0.4 -1,-0.2 -0.748 7.8-165.2 -95.1 137.2 -20.1 -9.8 15.9 63 62 A A > - 0 0 25 -2,-0.4 4,-1.1 -25,-0.2 3,-0.1 -0.381 42.0 -86.9-105.2-174.3 -23.5 -11.6 16.0 64 63 A H H > S+ 0 0 6 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.764 120.4 66.3 -64.9 -28.0 -25.4 -13.5 18.7 65 64 A S H > S+ 0 0 40 1,-0.2 4,-2.0 2,-0.2 3,-0.3 0.954 106.8 37.4 -61.2 -53.9 -23.5 -16.7 17.7 66 65 A E H > S+ 0 0 63 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.711 110.6 64.3 -69.8 -21.9 -20.1 -15.5 18.8 67 66 A A H X S+ 0 0 0 -4,-1.1 4,-0.8 2,-0.2 -2,-0.2 0.860 112.0 34.3 -67.3 -37.9 -21.9 -13.8 21.8 68 67 A L H X S+ 0 0 1 -4,-1.9 4,-2.7 -3,-0.3 -2,-0.2 0.736 114.6 60.7 -83.9 -27.2 -22.9 -17.2 23.0 69 68 A N H X>S+ 0 0 67 -4,-2.0 4,-3.6 -5,-0.2 5,-0.5 0.940 104.5 48.1 -58.6 -49.3 -19.5 -18.6 21.7 70 69 A F H X>S+ 0 0 19 -4,-2.9 5,-2.7 1,-0.2 4,-1.2 0.854 113.0 48.6 -62.4 -37.2 -17.7 -16.2 24.0 71 70 A I H <>S+ 0 0 0 -4,-0.8 5,-4.1 3,-0.2 6,-0.3 0.939 122.1 33.6 -66.1 -48.3 -19.9 -17.3 26.9 72 71 A V H <5S+ 0 0 36 -4,-2.7 5,-0.3 3,-0.2 -2,-0.2 0.966 128.8 32.7 -71.6 -55.3 -19.4 -21.0 26.2 73 72 A N H <5S+ 0 0 104 -4,-3.6 -3,-0.2 -5,-0.2 -2,-0.1 0.650 134.2 20.6 -86.0 -18.8 -15.8 -21.2 24.8 74 73 A T T X>X + 0 0 31 -4,-0.9 4,-1.4 1,-0.2 3,-1.0 -0.708 68.3 161.8-112.5 76.9 -15.3 -22.7 35.1 80 79 A P H 3> S+ 0 0 81 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.777 73.1 65.0 -69.6 -26.5 -16.6 -26.0 33.6 81 80 A E H 3> S+ 0 0 70 1,-0.2 4,-0.7 2,-0.2 -2,-0.1 0.772 104.4 47.6 -62.3 -28.4 -18.0 -27.0 37.0 82 81 A L H <4 S+ 0 0 17 -3,-1.0 4,-0.3 -6,-0.2 -1,-0.2 0.878 109.0 53.1 -76.7 -43.1 -20.4 -24.0 36.5 83 82 A S H >< S+ 0 0 39 -4,-1.4 3,-1.3 -7,-0.4 -2,-0.2 0.901 108.2 49.3 -59.2 -47.3 -21.3 -25.0 32.9 84 83 A A H 3< S+ 0 0 86 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.817 100.5 66.7 -62.7 -32.9 -22.3 -28.6 33.9 85 84 A Q T 3< S+ 0 0 89 -4,-0.7 -79,-0.7 -5,-0.2 2,-0.3 0.516 74.2 114.1 -69.5 -7.7 -24.5 -27.3 36.7 86 85 A L E < +b 6 0A 14 -3,-1.3 -79,-0.2 -4,-0.3 3,-0.1 -0.507 35.1 172.4 -71.6 129.8 -26.9 -25.6 34.3 87 86 A T E - 0 0 41 -81,-2.8 2,-0.3 1,-0.3 -80,-0.2 0.503 61.5 -0.2-114.8 -10.7 -30.4 -27.2 34.3 88 87 A A E -b 7 0A 0 -82,-0.8 -80,-2.2 312,-0.1 2,-0.4 -0.981 56.0-129.0-168.3 165.2 -32.4 -24.8 32.0 89 88 A I E -bf 8 146A 0 56,-2.0 58,-2.8 -2,-0.3 2,-0.4 -0.985 20.2-156.1-129.7 123.0 -32.3 -21.7 29.9 90 89 A G E -bf 9 147A 0 -82,-2.5 -80,-2.6 -2,-0.4 2,-0.4 -0.795 4.5-162.5 -99.1 138.6 -34.8 -18.8 30.2 91 90 A H E -bf 10 148A 4 56,-2.7 58,-2.8 -2,-0.4 2,-0.4 -0.979 13.0-139.1-120.2 128.1 -35.7 -16.4 27.5 92 91 A R E - f 0 149A 58 -82,-2.0 2,-0.4 -2,-0.4 -80,-0.4 -0.715 18.5-164.4 -83.7 131.8 -37.4 -13.1 28.0 93 92 A I E - f 0 150A 0 56,-2.9 58,-3.3 -2,-0.4 59,-0.3 -0.984 14.9-153.1-119.1 129.0 -40.1 -12.3 25.4 94 93 A V S S+ 0 0 12 -2,-0.4 2,-0.4 1,-0.2 -1,-0.1 0.875 82.7 25.9 -64.7 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-0.560 58.8 22.0 74.5-147.5 -46.6 8.1 26.9 247 246 A D S S+ 0 0 24 -9,-1.8 318,-0.4 -2,-0.2 2,-0.3 -0.216 72.7 157.8 -54.8 130.1 -50.2 9.5 26.8 248 247 A I - 0 0 4 399,-0.3 399,-0.3 316,-0.1 -10,-0.0 -0.950 55.1 -86.2-141.9 160.9 -50.8 12.1 24.1 249 248 A D >> - 0 0 0 -2,-0.3 3,-2.5 1,-0.2 4,-0.5 -0.643 40.1-140.0 -62.7 118.2 -53.8 13.5 22.3 250 249 A P H >> S+ 0 0 0 0, 0.0 3,-0.9 0, 0.0 4,-0.6 0.838 101.1 66.1 -53.1 -31.0 -54.0 10.9 19.5 251 250 A A H 3> S+ 0 0 10 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.670 82.0 75.6 -65.5 -20.7 -54.9 13.8 17.2 252 251 A I H <> S+ 0 0 0 -3,-2.5 4,-2.8 2,-0.2 5,-0.3 0.934 90.0 57.0 -54.9 -47.8 -51.4 15.3 17.8 253 252 A I H S+ 0 0 20 -4,-2.0 5,-1.4 2,-0.2 4,-1.2 0.825 110.2 48.7 -73.2 -33.9 -51.4 17.6 13.6 256 255 A L H <5S+ 0 0 0 -4,-2.8 6,-2.7 3,-0.2 -2,-0.2 0.838 118.5 41.6 -69.8 -34.7 -47.8 16.7 13.2 257 256 A H H <5S+ 0 0 59 -4,-1.6 4,-0.4 -5,-0.3 -2,-0.2 0.939 125.8 28.1 -78.8 -51.2 -48.5 15.0 9.9 258 257 A D H <5S+ 0 0 88 -4,-3.0 -3,-0.2 2,-0.1 -2,-0.1 0.771 133.6 27.8 -88.4 -30.2 -51.0 17.5 8.3 259 258 A T T <5S+ 0 0 79 -4,-1.2 -3,-0.2 -5,-0.4 -4,-0.1 0.806 130.4 34.9 -98.9 -39.0 -50.0 20.8 9.8 260 259 A L S - 0 0 47 -2,-0.2 4,-3.0 1,-0.1 5,-0.3 -0.373 25.2-108.2 -76.7 160.0 -44.0 11.7 8.1 264 263 A V H > S+ 0 0 11 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.905 124.4 48.7 -51.5 -45.1 -45.5 8.7 10.0 265 264 A D H > S+ 0 0 108 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.809 110.5 50.3 -67.0 -34.5 -41.9 7.4 10.4 266 265 A Q H > S+ 0 0 113 2,-0.2 4,-1.4 -3,-0.2 -2,-0.2 0.922 113.6 44.8 -67.6 -45.7 -40.7 10.9 11.6 267 266 A I H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 5,-0.2 0.868 111.4 54.1 -65.3 -38.8 -43.5 11.1 14.1 268 267 A N H X S+ 0 0 47 -4,-2.5 4,-1.1 -5,-0.3 -1,-0.2 0.910 109.6 47.0 -61.4 -43.9 -42.9 7.5 15.2 269 268 A K H X>S+ 0 0 52 -4,-1.7 4,-2.4 2,-0.2 5,-0.5 0.769 112.3 51.6 -69.5 -28.9 -39.2 8.3 15.9 270 269 A M H X>S+ 0 0 16 -4,-1.4 4,-1.5 3,-0.2 5,-0.6 0.938 110.9 44.2 -73.4 -49.1 -40.1 11.4 17.8 271 270 A L H <5S+ 0 0 0 -4,-2.5 -26,-1.9 3,-0.2 -25,-0.3 0.727 126.4 34.7 -66.1 -22.2 -42.6 9.8 20.2 272 271 A T H <5S+ 0 0 44 -4,-1.1 -2,-0.2 -5,-0.2 -3,-0.2 0.803 133.8 18.0-103.9 -40.4 -40.2 6.9 20.7 273 272 A K H <5S+ 0 0 81 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.1 0.605 130.0 36.6-110.7 -15.7 -36.7 8.4 20.6 274 273 A E T <>< + 0 0 0 -32,-1.6 3,-1.2 -5,-0.6 4,-0.9 -0.031 68.8 46.1-103.4-156.7 -39.9 12.6 23.6 276 275 A G H 3> S- 0 0 0 289,-2.9 4,-2.6 1,-0.2 -34,-0.2 -0.333 122.8 -7.0 62.9-127.5 -40.5 12.0 27.4 277 276 A L H 3> S+ 0 0 1 -36,-1.9 4,-1.8 1,-0.2 7,-0.4 0.763 140.8 51.2 -78.2 -25.8 -37.8 13.2 29.7 278 277 A L H <4 S+ 0 0 60 -3,-1.2 -2,-0.2 -36,-1.0 -1,-0.2 0.802 112.4 49.4 -72.8 -34.6 -35.5 14.1 26.8 279 278 A G H < S+ 0 0 1 -4,-0.9 289,-2.0 286,-0.2 -2,-0.2 0.944 114.3 41.8 -67.4 -50.4 -38.5 16.0 25.3 280 279 A L H < S+ 0 0 1 -4,-2.6 2,-0.7 1,-0.2 -2,-0.2 0.956 121.0 41.2 -66.8 -55.7 -39.3 18.0 28.5 281 280 A T S < S- 0 0 0 -4,-1.8 2,-2.3 3,-0.3 3,-0.3 -0.886 83.2-145.3 -89.0 115.2 -35.7 18.7 29.4 282 281 A E S S+ 0 0 94 -2,-0.7 -3,-0.1 1,-0.2 -4,-0.1 -0.112 89.9 58.9 -72.1 44.0 -34.1 19.6 26.1 283 282 A V S S- 0 0 87 -2,-2.3 2,-0.3 -6,-0.3 -1,-0.2 0.601 101.6 -0.7-136.1 -61.8 -31.0 18.0 27.6 284 283 A T - 0 0 42 -7,-0.4 -1,-0.3 -3,-0.3 -3,-0.3 -0.947 36.1-137.2-148.9 161.2 -31.2 14.3 28.6 285 284 A S S S+ 0 0 54 -2,-0.3 2,-0.3 -7,-0.1 -8,-0.2 0.593 72.9 112.0 -86.8 -16.8 -33.2 11.1 29.1 286 285 A D >> - 0 0 77 1,-0.1 4,-0.9 -9,-0.1 3,-0.6 -0.440 54.2-159.7 -73.6 122.7 -31.6 10.4 32.5 287 286 A C H 3> S+ 0 0 11 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.737 90.2 69.2 -70.6 -23.4 -34.0 10.7 35.5 288 287 A R H 3> S+ 0 0 117 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.859 96.4 53.6 -60.8 -37.5 -31.0 11.2 37.8 289 288 A Y H <> S+ 0 0 39 -3,-0.6 4,-1.8 2,-0.2 -1,-0.2 0.892 112.3 42.8 -62.9 -43.8 -30.5 14.7 36.2 290 289 A V H X S+ 0 0 2 -4,-0.9 4,-1.4 1,-0.2 -2,-0.2 0.912 110.4 56.6 -69.8 -44.8 -34.1 15.7 36.9 291 290 A E H < S+ 0 0 28 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.807 116.4 35.9 -53.6 -36.4 -34.0 14.3 40.5 292 291 A D H < S+ 0 0 117 -4,-1.4 3,-0.3 -5,-0.2 -1,-0.2 0.817 122.8 38.7 -90.3 -34.6 -31.0 16.4 41.4 293 292 A N H >X S+ 0 0 42 -4,-1.8 4,-2.8 -5,-0.2 3,-1.2 0.386 79.1 99.4-105.9 3.2 -31.6 19.6 39.5 294 293 A Y T 3< S+ 0 0 50 -4,-1.4 -1,-0.2 6,-0.3 -3,-0.1 0.706 86.4 51.8 -66.4 -19.9 -35.4 20.3 39.7 295 294 A A T 34 S+ 0 0 84 -3,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.638 122.6 28.5 -87.0 -16.7 -34.8 22.8 42.6 296 295 A T T <4 S+ 0 0 116 -3,-1.2 2,-0.4 1,-0.2 -2,-0.2 0.590 113.3 58.7-120.3 -19.0 -32.2 24.8 40.6 297 296 A K X - 0 0 97 -4,-2.8 4,-1.7 1,-0.1 -1,-0.2 -0.968 61.6-147.0-125.0 135.2 -33.0 24.4 36.9 298 297 A E H > S+ 0 0 74 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 0.913 100.4 50.4 -61.5 -49.3 -36.2 25.4 35.0 299 298 A D H > S+ 0 0 37 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.840 111.8 48.9 -60.4 -35.7 -36.0 22.5 32.5 300 299 A A H > S+ 0 0 0 -7,-0.3 4,-2.1 2,-0.2 -6,-0.3 0.829 111.1 50.3 -72.3 -33.3 -35.5 20.0 35.2 301 300 A K H X S+ 0 0 102 -4,-1.7 4,-2.5 -8,-0.3 -2,-0.2 0.900 109.1 49.7 -72.2 -42.1 -38.4 21.3 37.2 302 301 A R H X S+ 0 0 29 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.850 113.2 48.2 -65.4 -34.4 -40.9 21.2 34.3 303 302 A A H X S+ 0 0 0 -4,-1.3 4,-2.7 -5,-0.2 -2,-0.2 0.929 112.2 47.5 -69.5 -48.1 -39.8 17.7 33.5 304 303 A M H X S+ 0 0 1 -4,-2.1 4,-3.2 2,-0.2 5,-0.3 0.917 113.0 48.7 -58.1 -48.5 -40.2 16.5 37.1 305 304 A D H X S+ 0 0 18 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.901 113.7 44.7 -63.1 -45.5 -43.6 18.1 37.5 306 305 A V H X S+ 0 0 1 -4,-1.8 4,-2.6 -5,-0.2 5,-0.2 0.948 115.6 49.9 -61.8 -47.6 -45.0 16.7 34.3 307 306 A Y H X S+ 0 0 8 -4,-2.7 4,-2.3 1,-0.2 -67,-0.3 0.957 115.5 40.8 -53.4 -58.3 -43.5 13.3 35.2 308 307 A C H X S+ 0 0 0 -4,-3.2 4,-2.6 1,-0.2 -1,-0.2 0.807 112.1 57.1 -64.8 -32.2 -45.0 13.3 38.7 309 308 A H H X S+ 0 0 7 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.2 0.939 109.6 45.5 -60.0 -49.0 -48.3 14.7 37.5 310 309 A R H X S+ 0 0 20 -4,-2.6 4,-1.5 2,-0.2 -2,-0.2 0.908 114.5 47.7 -61.5 -45.8 -48.6 11.8 35.1 311 310 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 5,-0.2 0.928 109.7 51.5 -64.5 -46.8 -47.7 9.2 37.7 312 311 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.850 108.8 51.6 -58.9 -37.5 -50.0 10.6 40.4 313 312 A K H X S+ 0 0 25 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.841 108.3 51.4 -71.9 -34.0 -53.0 10.5 38.0 314 313 A Y H X S+ 0 0 22 -4,-1.5 4,-1.5 2,-0.2 -2,-0.2 0.939 110.9 46.5 -67.4 -48.6 -52.3 6.9 37.1 315 314 A I H >< S+ 0 0 0 -4,-2.2 3,-0.6 1,-0.2 4,-0.3 0.954 116.3 47.3 -52.3 -52.2 -52.2 5.7 40.7 316 315 A G H >< S+ 0 0 0 -4,-2.3 3,-1.1 1,-0.2 4,-0.2 0.835 107.2 56.5 -58.8 -37.3 -55.4 7.8 41.3 317 316 A S H >< S+ 0 0 7 -4,-2.2 3,-1.3 1,-0.2 -1,-0.2 0.798 96.7 63.6 -68.0 -28.8 -57.1 6.3 38.2 318 317 A Y G X< S+ 0 0 0 -4,-1.5 3,-1.5 -3,-0.6 -1,-0.2 0.493 76.6 84.9 -80.9 -1.2 -56.6 2.8 39.4 319 318 A T G X S+ 0 0 0 -3,-1.1 3,-1.2 -4,-0.3 432,-0.4 0.777 82.1 66.3 -61.5 -27.2 -58.9 3.4 42.4 320 319 A A G < S+ 0 0 7 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.604 102.4 46.2 -68.6 -13.0 -61.6 2.6 39.9 321 320 A L G < S+ 0 0 10 -3,-1.5 -1,-0.2 1,-0.1 -2,-0.2 0.327 93.6 79.9-107.3 4.3 -60.2 -1.0 39.8 322 321 A M S X S- 0 0 0 -3,-1.2 3,-1.4 426,-0.4 -2,-0.1 0.563 81.4-141.6 -96.8 -10.1 -59.9 -1.5 43.6 323 322 A D T 3 S- 0 0 128 425,-0.5 426,-0.1 -4,-0.3 -3,-0.1 0.828 76.0 -43.1 51.3 38.3 -63.5 -2.3 44.4 324 323 A G T 3 S+ 0 0 42 -5,-0.4 2,-0.4 424,-0.3 -1,-0.3 0.409 123.5 82.5 97.6 -0.0 -63.4 -0.4 47.7 325 324 A R < + 0 0 89 -3,-1.4 2,-0.5 -6,-0.1 426,-0.1 -0.970 40.7 175.8-145.8 124.5 -60.0 -1.4 49.1 326 325 A L - 0 0 7 -2,-0.4 -119,-0.2 1,-0.1 3,-0.1 -0.953 3.9-177.6-127.4 110.3 -56.4 -0.2 48.4 327 326 A D - 0 0 26 -121,-2.7 2,-0.3 -2,-0.5 -120,-0.2 0.870 61.9 -35.6 -74.8 -39.6 -53.8 -1.9 50.7 328 327 A A E -i 207 0B 0 -122,-0.8 -120,-1.5 51,-0.1 2,-0.4 -0.975 48.6-112.8-172.5 161.7 -50.7 -0.1 49.4 329 328 A V E -ik 208 381B 0 51,-1.5 53,-2.9 -2,-0.3 2,-0.4 -0.923 32.1-150.2-107.1 142.3 -48.9 1.5 46.5 330 329 A V E -ik 209 382B 0 -122,-2.6 -120,-2.4 -2,-0.4 2,-0.4 -0.942 7.0-162.1-117.7 133.7 -45.7 -0.1 45.4 331 330 A F E +ik 210 383B 0 51,-3.3 53,-2.5 -2,-0.4 2,-0.3 -0.950 23.8 148.5-113.0 136.1 -42.6 1.6 43.7 332 331 A T E > +i 211 0B 0 -122,-2.5 -120,-3.4 -2,-0.4 4,-0.7 -0.953 20.7 65.0-154.8 172.0 -40.0 -0.4 41.8 333 332 A G H > S- 0 0 1 -2,-0.3 4,-2.6 -122,-0.2 5,-0.4 -0.219 94.7 -52.8 97.6 169.9 -37.5 -0.2 38.9 334 333 A G H > S+ 0 0 45 1,-0.2 4,-0.8 2,-0.2 -121,-0.3 0.898 143.1 29.4 -43.8 -53.6 -34.3 1.8 38.3 335 334 A I H >> S+ 0 0 23 -123,-1.5 4,-3.3 2,-0.2 3,-0.6 0.941 118.4 56.4 -72.1 -51.1 -36.2 5.1 39.1 336 335 A G H 3< S+ 0 0 1 -124,-2.2 -3,-0.2 -4,-0.7 -2,-0.2 0.723 112.8 41.1 -57.5 -27.1 -38.8 3.6 41.5 337 336 A E H 3< S+ 0 0 30 -4,-2.6 30,-0.3 -125,-0.3 -1,-0.3 0.729 128.3 27.4 -90.1 -27.8 -36.1 2.2 43.8 338 337 A N H << S+ 0 0 61 -4,-0.8 2,-1.5 -3,-0.6 -2,-0.2 0.772 94.9 85.0-109.5 -34.2 -33.7 5.2 43.7 339 338 A A X + 0 0 8 -4,-3.3 4,-1.4 1,-0.2 3,-0.2 -0.564 48.1 176.0 -83.2 87.3 -35.6 8.4 43.0 340 339 A A H > S+ 0 0 2 -2,-1.5 4,-2.4 1,-0.2 3,-0.2 0.891 76.5 47.8 -55.8 -50.3 -36.8 9.6 46.4 341 340 A M H > S+ 0 0 31 2,-0.2 4,-4.0 1,-0.2 5,-0.3 0.828 104.8 59.6 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