==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 09-SEP-12 4H0O . COMPND 2 MOLECULE: ACETATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTAMOEBA HISTOLYTICA; . AUTHOR T.M.THAKER,M.TANABE,T.M.IVERSON . 774 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32428.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 581 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 12.9 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 . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 63 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 256 33.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 4 0 6 0 1 2 8 1 0 2 3 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 PARALLEL BRIDGES PER LADDER . 2 4 0 3 2 4 3 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 . 0 0 0 0 2 0 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 2 A S 0 0 87 0, 0.0 19,-0.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 158.4 41.7 -4.3 -13.3 2 3 A N E -A 19 0A 31 17,-0.1 71,-1.7 68,-0.1 70,-1.7 -0.494 360.0-160.4 -84.8 141.2 38.7 -6.4 -14.3 3 4 A V E -Ab 18 73A 3 15,-2.4 15,-3.0 -2,-0.2 2,-0.5 -0.973 3.8-156.9-120.6 123.7 37.9 -10.0 -13.0 4 5 A L E -Ab 17 74A 0 69,-3.6 71,-2.9 -2,-0.5 2,-0.5 -0.870 11.1-165.7 -97.4 126.0 35.5 -12.3 -14.9 5 6 A I E -Ab 16 75A 0 11,-2.4 11,-1.2 -2,-0.5 2,-0.5 -0.956 4.9-155.1-116.0 126.7 34.0 -15.1 -12.7 6 7 A F E -A 15 0A 2 69,-2.0 2,-0.6 -2,-0.5 71,-0.3 -0.841 4.3-166.8 -98.4 132.6 32.2 -18.1 -14.2 7 8 A N E -A 14 0A 17 7,-2.9 7,-2.1 -2,-0.5 2,-0.5 -0.903 11.1-155.7-119.0 103.2 29.6 -20.0 -12.1 8 9 A V E +A 13 0A 34 -2,-0.6 5,-0.2 5,-0.2 2,-0.2 -0.646 17.9 176.9 -82.8 124.6 28.7 -23.4 -13.7 9 10 A G - 0 0 26 3,-2.6 3,-0.2 -2,-0.5 -2,-0.0 -0.641 44.1 -94.9-116.9 177.2 25.3 -24.8 -12.8 10 11 A S S S+ 0 0 124 1,-0.2 -1,-0.1 -2,-0.2 -2,-0.0 0.927 120.2 2.5 -55.4 -51.5 23.3 -27.9 -13.8 11 12 A S S S+ 0 0 81 18,-0.0 2,-0.3 41,-0.0 -1,-0.2 -0.004 129.0 54.7-128.7 25.4 21.3 -26.1 -16.6 12 13 A S - 0 0 25 -3,-0.2 -3,-2.6 18,-0.1 2,-0.3 -0.976 55.0-149.7-154.6 163.7 22.9 -22.7 -16.5 13 14 A L E -AC 8 29A 1 16,-0.9 16,-1.8 -2,-0.3 2,-0.3 -0.899 22.2-174.9-140.4 109.5 26.1 -20.6 -16.7 14 15 A T E -AC 7 28A 15 -7,-2.1 -7,-2.9 -2,-0.3 2,-0.3 -0.723 1.0-172.9-102.4 155.5 26.2 -17.3 -14.9 15 16 A Y E -AC 6 27A 1 12,-2.7 12,-1.8 -2,-0.3 2,-0.3 -0.952 9.5-171.0-139.8 161.2 28.9 -14.7 -14.9 16 17 A K E -AC 5 26A 43 -11,-1.2 -11,-2.4 -2,-0.3 2,-0.5 -0.964 14.0-145.5-150.1 139.7 29.9 -11.5 -13.1 17 18 A V E -A 4 0A 0 8,-3.2 7,-2.7 -2,-0.3 2,-0.4 -0.933 17.9-158.0-110.0 129.2 32.6 -9.0 -13.9 18 19 A F E -AC 3 23A 8 -15,-3.0 -15,-2.4 -2,-0.5 2,-0.4 -0.864 17.5-179.9-111.9 138.9 34.3 -7.2 -11.0 19 20 A C E > S-AC 2 22A 48 3,-2.8 3,-0.9 -2,-0.4 -17,-0.1 -0.928 83.3 -24.2-131.9 111.2 36.3 -3.9 -10.8 20 21 A S T 3 S- 0 0 94 -19,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.952 127.4 -48.4 49.8 58.4 37.5 -3.1 -7.3 21 22 A D T 3 S+ 0 0 106 1,-0.2 2,-0.4 354,-0.0 -1,-0.2 0.628 117.9 117.5 59.5 16.7 34.9 -5.2 -5.6 22 23 A N E < -C 19 0A 110 -3,-0.9 -3,-2.8 0, 0.0 2,-0.6 -0.942 68.6-120.3-117.1 137.1 32.2 -3.6 -7.8 23 24 A I E +C 18 0A 98 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.628 33.6 168.8 -78.8 114.2 30.0 -5.3 -10.3 24 25 A V E - 0 0 59 -7,-2.7 16,-0.4 -2,-0.6 2,-0.3 0.939 66.9 -0.5 -81.3 -70.9 30.5 -4.0 -13.8 25 26 A C E + 0 0 0 -8,-0.3 -8,-3.2 14,-0.1 -1,-0.3 -0.846 66.7 166.5-123.3 157.7 28.6 -6.5 -15.9 26 27 A S E +CD 16 38A 15 12,-1.4 12,-3.3 -2,-0.3 2,-0.3 -0.983 8.2 129.1-162.3 163.0 26.7 -9.7 -15.2 27 28 A G E -CD 15 37A 6 -12,-1.8 -12,-2.7 -2,-0.3 2,-0.3 -0.977 29.3-127.6 169.0-172.8 24.3 -12.2 -16.7 28 29 A K E -CD 14 36A 80 8,-1.6 8,-2.6 -2,-0.3 2,-0.3 -0.993 14.8-118.3-161.1 159.5 23.5 -15.9 -17.4 29 30 A S E CD 13 35A 8 -16,-1.8 -16,-0.9 -2,-0.3 6,-0.2 -0.793 360.0 360.0-105.3 148.4 22.5 -18.5 -20.0 30 31 A N 0 0 83 4,-1.7 -18,-0.1 -2,-0.3 6,-0.1 -0.249 360.0 360.0 58.8 360.0 19.3 -20.6 -20.0 31 ! 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 32 40 A K 0 0 184 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.2 13.0 -21.3 -25.1 33 41 A P + 0 0 18 0, 0.0 15,-2.0 0, 0.0 2,-0.3 -0.248 360.0 169.1 -64.4 153.8 16.7 -20.8 -24.0 34 42 A F E - E 0 47A 65 13,-0.2 -4,-1.7 2,-0.0 2,-0.4 -0.988 33.2-125.8-161.9 156.3 18.2 -17.3 -23.7 35 43 A I E -DE 29 46A 5 11,-2.3 11,-2.7 -2,-0.3 2,-0.4 -0.930 24.5-158.4-106.6 135.1 21.1 -15.3 -22.5 36 44 A E E -DE 28 45A 42 -8,-2.6 -8,-1.6 -2,-0.4 2,-0.4 -0.942 7.1-164.5-115.5 135.1 20.4 -12.3 -20.2 37 45 A H E -DE 27 44A 2 7,-2.7 7,-2.2 -2,-0.4 2,-0.5 -0.930 12.9-161.1-122.6 144.8 22.8 -9.5 -19.7 38 46 A H E +DE 26 43A 68 -12,-3.3 -12,-1.4 -2,-0.4 2,-0.4 -0.916 31.8 147.0-124.3 102.6 23.1 -6.7 -17.2 39 47 A L E > - E 0 42A 6 3,-1.4 3,-2.5 -2,-0.5 -14,-0.1 -0.998 64.8 -5.3-139.8 138.7 25.2 -3.7 -18.3 40 48 A N T 3 S- 0 0 141 -16,-0.4 3,-0.1 -2,-0.4 -15,-0.1 0.696 125.6 -59.5 53.5 22.6 25.1 0.0 -17.8 41 49 A G T 3 S+ 0 0 85 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.360 114.2 108.0 90.9 -5.3 21.8 -0.4 -15.8 42 50 A Q E < -E 39 0A 109 -3,-2.5 -3,-1.4 2,-0.0 2,-0.5 -0.627 63.6-129.7-103.8 164.4 19.9 -1.9 -18.7 43 51 A I E -E 38 0A 101 -2,-0.2 2,-0.6 -5,-0.2 -5,-0.2 -0.948 18.6-170.3-119.1 115.1 18.7 -5.5 -19.3 44 52 A I E -E 37 0A 48 -7,-2.2 -7,-2.7 -2,-0.5 2,-0.4 -0.904 2.4-171.8-108.2 112.7 19.5 -7.3 -22.6 45 53 A K E -E 36 0A 142 -2,-0.6 2,-0.4 -9,-0.2 -9,-0.2 -0.873 4.5-169.2-100.8 136.7 17.7 -10.6 -23.3 46 54 A I E -E 35 0A 71 -11,-2.7 -11,-2.3 -2,-0.4 -2,-0.0 -0.959 19.9-128.6-132.7 118.0 18.8 -12.6 -26.3 47 55 A E E +E 34 0A 159 -2,-0.4 -13,-0.2 -13,-0.2 -11,-0.0 -0.297 34.7 179.7 -56.4 139.7 17.0 -15.7 -27.7 48 56 A T - 0 0 14 -15,-2.0 2,-0.1 3,-0.0 3,-0.1 -0.943 29.9-117.7-135.7 158.7 19.4 -18.6 -28.3 49 57 A P - 0 0 87 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.380 66.9 -61.9 -76.6 176.7 19.2 -22.2 -29.5 50 58 A I - 0 0 141 -2,-0.1 2,-0.3 -17,-0.0 0, 0.0 -0.470 65.7-167.1 -65.6 124.6 20.1 -24.8 -26.9 51 59 A L - 0 0 35 -2,-0.3 2,-0.2 -3,-0.1 -3,-0.0 -0.769 16.8-138.3-109.1 154.4 23.7 -24.3 -25.9 52 60 A N > - 0 0 82 -2,-0.3 4,-2.1 1,-0.0 3,-0.2 -0.483 43.2 -91.7 -91.4-179.2 26.2 -26.5 -23.9 53 61 A H H > S+ 0 0 34 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.943 122.4 46.8 -63.7 -52.2 28.4 -24.8 -21.3 54 62 A P H > S+ 0 0 40 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.752 112.9 52.3 -67.7 -19.0 31.5 -24.0 -23.4 55 63 A Q H > S+ 0 0 90 2,-0.2 4,-2.4 -3,-0.2 -2,-0.2 0.917 109.6 48.1 -72.8 -47.0 29.3 -22.5 -26.1 56 64 A A H X S+ 0 0 2 -4,-2.1 4,-2.1 1,-0.2 -3,-0.1 0.902 111.5 51.2 -57.0 -43.4 27.5 -20.3 -23.5 57 65 A A H X S+ 0 0 1 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.920 108.8 51.0 -59.7 -46.3 30.9 -19.2 -22.2 58 66 A K H X S+ 0 0 96 -4,-1.5 4,-2.3 1,-0.2 -2,-0.2 0.918 110.3 48.9 -57.4 -47.1 32.1 -18.4 -25.7 59 67 A L H X S+ 0 0 69 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.865 109.5 52.3 -63.6 -38.5 29.0 -16.2 -26.4 60 68 A I H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.914 109.4 49.4 -63.4 -44.0 29.4 -14.4 -23.0 61 69 A I H X S+ 0 0 5 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.914 110.0 52.2 -59.0 -45.0 33.1 -13.6 -24.0 62 70 A Q H X S+ 0 0 95 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.920 108.2 49.8 -58.8 -46.7 31.9 -12.3 -27.4 63 71 A F H X S+ 0 0 22 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.870 111.6 50.1 -59.9 -38.0 29.3 -10.0 -25.7 64 72 A L H <>S+ 0 0 2 -4,-1.9 5,-2.6 2,-0.2 3,-0.4 0.905 110.9 47.8 -68.3 -42.1 32.0 -8.7 -23.4 65 73 A K H ><5S+ 0 0 93 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.884 107.5 55.9 -65.0 -40.5 34.4 -8.0 -26.3 66 74 A E H 3<5S+ 0 0 122 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.735 111.1 44.9 -64.7 -23.9 31.8 -6.2 -28.4 67 75 A N T 3<5S- 0 0 62 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.314 114.3-116.3-102.5 6.0 31.2 -3.9 -25.4 68 76 A H T < 5 + 0 0 161 -3,-1.3 2,-1.4 1,-0.2 -3,-0.2 0.782 53.7 162.9 62.2 30.7 34.9 -3.3 -24.8 69 77 A I < - 0 0 23 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.1 -0.681 31.7-146.1 -77.5 93.6 34.7 -4.8 -21.3 70 78 A S - 0 0 93 -2,-1.4 2,-0.4 -3,-0.1 -68,-0.1 -0.379 12.6-158.4 -63.4 139.3 38.5 -5.4 -20.9 71 79 A I + 0 0 27 1,-0.1 -68,-0.1 -70,-0.1 3,-0.1 -0.984 25.8 166.7-127.3 122.8 39.3 -8.5 -18.8 72 80 A A S S+ 0 0 35 -70,-1.7 56,-2.3 -2,-0.4 2,-0.4 0.677 71.0 33.3-102.1 -25.4 42.6 -9.2 -17.0 73 81 A F E -bf 3 128A 24 -71,-1.7 -69,-3.6 54,-0.2 2,-0.4 -0.988 55.0-166.7-137.4 142.7 41.5 -12.1 -14.9 74 82 A V E -bf 4 129A 0 54,-1.8 56,-2.3 -2,-0.4 2,-0.4 -0.992 12.7-159.3-127.0 125.6 39.2 -15.1 -15.1 75 83 A G E -bf 5 130A 0 -71,-2.9 -69,-2.0 -2,-0.4 2,-0.3 -0.846 9.2-172.2-105.3 140.2 38.2 -17.2 -12.1 76 84 A H E - f 0 131A 3 54,-1.8 56,-4.3 -2,-0.4 2,-0.5 -0.937 17.1-137.9-128.8 150.8 36.9 -20.8 -12.2 77 85 A R E - f 0 132A 75 -71,-0.3 2,-0.4 -2,-0.3 56,-0.2 -0.939 17.4-178.4-108.9 130.9 35.5 -23.3 -9.7 78 86 A F E - f 0 133A 0 54,-2.6 56,-1.9 -2,-0.5 57,-0.3 -0.993 11.5-159.2-126.7 121.3 36.5 -26.9 -9.9 79 87 A V S S+ 0 0 17 -2,-0.4 2,-0.8 1,-0.2 56,-0.5 0.978 75.9 32.7 -69.0 -59.6 34.8 -29.2 -7.3 80 88 A H + 0 0 8 54,-0.1 -1,-0.2 1,-0.1 25,-0.2 -0.831 54.5 170.0-110.7 101.1 37.1 -32.3 -7.0 81 89 A G > - 0 0 0 -2,-0.8 4,-1.7 -3,-0.2 3,-0.5 0.327 35.4-150.2 -91.2 6.6 40.8 -31.6 -7.4 82 90 A G T 4 - 0 0 7 1,-0.2 -1,-0.2 2,-0.2 20,-0.1 0.017 46.6 -38.4 61.5-162.8 41.8 -35.0 -6.2 83 91 A S T 4 S+ 0 0 100 1,-0.2 -1,-0.2 3,-0.0 -2,-0.0 0.679 131.7 59.9 -73.0 -18.3 45.1 -36.0 -4.5 84 92 A Y T 4 S+ 0 0 97 -3,-0.5 2,-1.0 1,-0.1 -1,-0.2 0.953 87.5 70.8 -76.1 -52.5 47.2 -33.6 -6.6 85 93 A F < + 0 0 9 -4,-1.7 -4,-0.2 1,-0.2 -1,-0.1 -0.562 45.1 160.6 -78.5 102.4 45.6 -30.2 -5.8 86 94 A K S S+ 0 0 131 -2,-1.0 2,-0.3 1,-0.1 53,-0.3 0.612 74.3 16.0 -93.6 -16.7 46.5 -29.2 -2.3 87 95 A K S S- 0 0 157 -3,-0.1 -1,-0.1 52,-0.0 48,-0.1 -0.934 93.7 -88.3-143.2 167.2 45.8 -25.5 -3.0 88 96 A S - 0 0 4 -2,-0.3 2,-0.3 45,-0.1 44,-0.2 -0.315 51.6-154.0 -69.8 166.0 44.0 -23.5 -5.6 89 97 A A E -G 131 0A 22 42,-1.7 42,-3.0 -4,-0.0 2,-0.2 -0.996 23.7-113.1-150.4 148.1 46.2 -22.6 -8.6 90 98 A V E -G 130 0A 40 -2,-0.3 2,-0.6 40,-0.3 40,-0.3 -0.574 57.3-101.5 -71.2 143.6 46.8 -20.1 -11.5 91 99 A I + 0 0 13 38,-3.6 38,-0.3 -2,-0.2 2,-0.2 -0.617 57.5 146.9 -86.4 116.1 46.2 -22.1 -14.7 92 100 A D > - 0 0 59 -2,-0.6 4,-2.6 1,-0.0 5,-0.2 -0.663 63.9 -82.8-125.8-173.6 49.2 -23.4 -16.6 93 101 A E H > S+ 0 0 155 -2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.849 128.4 49.8 -62.8 -36.4 50.0 -26.4 -18.8 94 102 A V H > S+ 0 0 62 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.911 111.6 48.1 -68.5 -43.2 50.7 -28.6 -15.7 95 103 A V H > S+ 0 0 9 2,-0.2 4,-3.0 1,-0.2 -2,-0.2 0.919 110.1 52.1 -61.3 -46.2 47.5 -27.6 -14.0 96 104 A L H X S+ 0 0 44 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.891 109.7 50.3 -57.6 -41.6 45.5 -28.3 -17.1 97 105 A K H X S+ 0 0 132 -4,-1.7 4,-1.1 2,-0.2 -1,-0.2 0.928 113.4 43.6 -62.9 -47.0 47.0 -31.7 -17.3 98 106 A E H X S+ 0 0 48 -4,-2.2 4,-0.7 1,-0.2 3,-0.2 0.878 110.7 55.5 -69.2 -38.6 46.2 -32.6 -13.7 99 107 A L H >< S+ 0 0 0 -4,-3.0 3,-1.3 1,-0.2 4,-0.4 0.908 104.5 53.9 -56.3 -44.0 42.7 -31.1 -13.9 100 108 A K H >< S+ 0 0 109 -4,-1.9 3,-0.8 1,-0.3 -1,-0.2 0.817 104.6 54.7 -64.3 -30.3 42.0 -33.4 -16.9 101 109 A E H 3< S+ 0 0 144 -4,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.645 101.9 59.5 -75.6 -14.7 43.0 -36.4 -14.7 102 110 A C T XX S+ 0 0 6 -3,-1.3 3,-1.6 -4,-0.7 4,-0.6 0.493 77.5 96.3 -89.7 -5.8 40.5 -35.3 -12.1 103 111 A L G X4 S+ 0 0 43 -3,-0.8 3,-0.9 -4,-0.4 7,-0.2 0.881 79.5 51.8 -53.9 -46.5 37.6 -35.6 -14.6 104 112 A P G 34 S+ 0 0 106 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.612 96.8 72.5 -69.1 -7.3 36.5 -39.1 -13.5 105 113 A L G <4 S+ 0 0 80 -3,-1.6 -2,-0.2 1,-0.3 -24,-0.1 0.820 117.7 11.7 -75.6 -32.8 36.4 -38.0 -9.9 106 114 A A XX + 0 0 12 -3,-0.9 4,-1.9 -4,-0.6 3,-0.8 -0.564 69.0 174.7-144.9 75.8 33.2 -35.9 -10.3 107 115 A P T 34 S+ 0 0 96 0, 0.0 5,-0.2 0, 0.0 -2,-0.1 0.623 83.3 51.0 -60.9 -17.0 31.7 -36.7 -13.7 108 116 A I T 34 S+ 0 0 132 3,-0.1 4,-0.2 -3,-0.1 -2,-0.0 0.797 126.0 19.8 -88.5 -33.9 28.7 -34.5 -12.9 109 117 A H T <> S+ 0 0 77 -3,-0.8 4,-1.5 -6,-0.1 3,-0.2 0.892 117.7 52.9-101.9 -60.3 30.7 -31.4 -11.9 110 118 A N H X S+ 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4,-1.6 0, 0.0 -1,-0.2 0.877 114.0 50.1 -58.6 -32.4 24.0 -50.5 -0.2 234 242 A I H X S+ 0 0 6 -4,-0.6 4,-1.3 2,-0.2 -2,-0.2 0.907 110.8 46.5 -70.7 -44.7 25.2 -54.1 -0.6 235 243 A D H < S+ 0 0 49 -4,-2.6 4,-0.4 1,-0.2 -1,-0.2 0.877 112.2 51.0 -64.2 -40.1 21.8 -55.6 0.1 236 244 A M H >X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 3,-1.3 0.865 104.3 57.9 -66.2 -36.9 20.1 -53.2 -2.2 237 245 A I H 3X S+ 0 0 11 -4,-1.6 4,-1.9 1,-0.3 -1,-0.2 0.875 99.3 58.6 -60.1 -37.5 22.6 -54.1 -5.0 238 246 A Q H 3< S+ 0 0 110 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.668 114.2 40.0 -65.4 -16.1 21.5 -57.7 -4.7 239 247 A Q H <4 S+ 0 0 94 -3,-1.3 -2,-0.2 -4,-0.4 -1,-0.2 0.861 137.2 4.1 -96.2 -48.7 18.0 -56.5 -5.5 240 248 A V H < S- 0 0 56 -4,-2.7 4,-0.4 1,-0.2 -3,-0.2 0.397 99.9-111.1-127.1 -1.1 18.4 -53.9 -8.2 241 249 A G X - 0 0 28 -4,-1.9 4,-1.9 -5,-0.4 5,-0.2 0.050 39.2 -65.5 87.4 165.2 22.0 -53.7 -9.2 242 250 A I H > S+ 0 0 37 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.897 123.6 43.9 -58.1 -56.2 24.9 -51.2 -8.9 243 251 A E H > S+ 0 0 129 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.827 112.9 51.6 -66.5 -33.4 23.8 -48.2 -11.0 244 252 A K H > S+ 0 0 104 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.909 109.4 50.1 -69.6 -42.2 20.2 -48.2 -9.7 245 253 A V H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 5,-0.2 0.933 109.1 52.5 -58.5 -47.7 21.3 -48.2 -6.1 246 254 A V H X S+ 0 0 41 -4,-2.2 4,-1.2 1,-0.2 -1,-0.2 0.889 110.1 49.0 -54.5 -42.5 23.6 -45.3 -6.8 247 255 A D H X>S+ 0 0 49 -4,-1.7 4,-2.3 2,-0.2 5,-0.6 0.901 112.0 47.8 -65.6 -42.7 20.7 -43.4 -8.3 248 256 A I H X5S+ 0 0 8 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.917 112.3 47.8 -64.4 -45.5 18.4 -44.1 -5.4 249 257 A L H <5S+ 0 0 0 -4,-2.7 -24,-1.7 1,-0.2 -23,-0.3 0.740 122.8 34.4 -70.6 -22.9 21.0 -43.1 -2.7 250 258 A N H <5S+ 0 0 41 -4,-1.2 -27,-0.2 -5,-0.2 -2,-0.2 0.699 133.6 18.2-103.6 -27.0 21.9 -39.8 -4.6 251 259 A K H <5S+ 0 0 115 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.1 0.514 127.1 41.5-126.3 -13.2 18.6 -38.6 -6.2 252 260 A K S <> + 0 0 0 -30,-2.1 4,-2.0 289,-0.1 3,-0.8 -0.294 68.8 54.3-124.3-149.5 16.9 -40.3 -0.7 254 262 A G H 3> S- 0 0 0 287,-2.1 4,-1.8 -31,-0.3 5,-0.3 -0.174 120.5 -13.9 55.8-143.5 17.5 -37.7 2.0 255 263 A L H 3> S+ 0 0 6 -34,-3.0 4,-2.6 1,-0.2 5,-0.3 0.877 142.2 51.9 -57.2 -39.6 14.7 -35.2 2.7 256 264 A L H <> S+ 0 0 56 -34,-2.6 4,-2.0 -3,-0.8 5,-0.4 0.940 109.1 47.3 -63.7 -50.4 12.9 -36.2 -0.5 257 265 A G H < S+ 0 0 7 -4,-2.0 287,-0.5 -35,-0.2 -1,-0.2 0.818 120.7 37.2 -63.2 -33.2 12.9 -40.0 0.2 258 266 A V H < S+ 0 0 3 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.859 118.2 45.8 -90.0 -40.3 11.7 -39.6 3.7 259 267 A S H < S- 0 0 0 -4,-2.6 23,-0.2 -5,-0.3 -2,-0.2 0.847 84.7-152.5 -69.1 -33.0 9.3 -36.7 3.4 260 268 A E S < S+ 0 0 79 -4,-2.0 -3,-0.1 -5,-0.3 -4,-0.1 0.863 81.2 70.3 55.1 37.9 7.7 -38.2 0.3 261 269 A L S S- 0 0 69 -5,-0.4 2,-0.3 1,-0.3 -5,-0.1 0.435 100.9 -13.5-140.7 -63.1 6.9 -34.6 -0.5 262 270 A S - 0 0 19 -7,-0.3 -1,-0.3 1,-0.1 -3,-0.2 -0.988 35.4-135.7-153.1 156.0 9.9 -32.4 -1.4 263 271 A S S S+ 0 0 48 -2,-0.3 2,-0.6 -8,-0.1 -8,-0.2 0.510 87.4 92.3 -85.1 -9.0 13.6 -32.1 -1.5 264 272 A D >> - 0 0 31 1,-0.1 4,-1.7 -9,-0.1 3,-0.6 -0.796 68.6-151.9 -94.3 120.0 13.2 -28.6 -0.2 265 273 A M H 3> S+ 0 0 1 -2,-0.6 4,-2.7 1,-0.2 5,-0.2 0.799 95.8 60.3 -58.2 -31.1 13.2 -28.2 3.6 266 274 A R H 3> S+ 0 0 107 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.884 104.5 47.6 -67.0 -39.4 11.0 -25.1 3.4 267 275 A D H <> S+ 0 0 81 -3,-0.6 4,-2.2 2,-0.2 -1,-0.2 0.870 112.6 51.4 -65.3 -37.5 8.2 -27.2 1.7 268 276 A I H X S+ 0 0 0 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.914 110.2 47.2 -66.0 -44.9 8.7 -29.8 4.4 269 277 A L H X S+ 0 0 9 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.901 110.7 53.9 -63.1 -41.1 8.4 -27.2 7.2 270 278 A H H X S+ 0 0 115 -4,-2.2 4,-1.3 1,-0.2 5,-0.2 0.938 106.8 49.9 -58.6 -50.2 5.3 -25.7 5.5 271 279 A E H X S+ 0 0 30 -4,-2.2 4,-1.6 1,-0.2 5,-0.3 0.838 112.6 47.9 -59.6 -36.8 3.5 -29.1 5.4 272 280 A I H < S+ 0 0 25 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.948 115.3 43.1 -66.3 -51.1 4.2 -29.8 9.1 273 281 A E H < S+ 0 0 110 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.568 119.6 43.6 -75.9 -11.3 3.1 -26.3 10.3 274 282 A T H < S- 0 0 60 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.706 110.0-117.9-103.7 -29.6 -0.0 -26.3 8.0 275 283 A R < + 0 0 200 -4,-1.6 -3,-0.1 -5,-0.2 -4,-0.1 0.904 46.5 170.6 43.0 99.1 -1.2 -29.9 8.6 276 284 A G - 0 0 41 -5,-0.3 4,-0.2 0, 0.0 -5,-0.0 0.177 48.6 -93.2 122.1 117.7 -1.2 -31.4 6.2 277 285 A P S S+ 0 0 117 0, 0.0 3,-0.1 0, 0.0 -5,-0.1 0.616 120.6 34.9 -98.1 -16.4 -1.5 -34.7 4.5 278 286 A K S > S+ 0 0 76 -7,-0.1 4,-2.5 2,-0.1 5,-0.2 0.162 81.2 112.6-121.1 13.2 2.2 -35.6 4.5 279 287 A A H > S+ 0 0 19 -8,-0.3 4,-4.1 2,-0.2 5,-0.3 0.919 73.1 59.0 -52.1 -49.1 3.1 -34.0 7.8 280 288 A K H > S+ 0 0 186 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.937 113.3 35.9 -45.2 -61.7 3.7 -37.4 9.4 281 289 A T H > S+ 0 0 33 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.823 118.3 54.1 -63.7 -31.8 6.4 -38.3 6.9 282 290 A C H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.866 107.0 49.8 -71.0 -38.1 7.5 -34.7 6.8 283 291 A Q H X S+ 0 0 74 -4,-4.1 4,-2.5 2,-0.2 -2,-0.2 0.905 111.1 50.3 -64.8 -42.4 8.0 -34.7 10.6 284 292 A L H X S+ 0 0 20 -4,-2.1 4,-2.8 -5,-0.3 5,-0.3 0.911 109.1 51.5 -60.0 -44.7 10.0 -37.9 10.3 285 293 A A H X S+ 0 0 2 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.869 111.8 46.9 -61.3 -38.6 12.2 -36.3 7.6 286 294 A F H X S+ 0 0 24 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.910 113.7 47.4 -70.9 -43.3 12.8 -33.2 9.8 287 295 A D H X S+ 0 0 68 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.928 113.1 47.4 -63.7 -48.1 13.6 -35.3 12.9 288 296 A V H X S+ 0 0 4 -4,-2.8 4,-2.2 1,-0.2 5,-0.2 0.896 113.3 50.3 -60.0 -41.8 16.0 -37.7 11.1 289 297 A Y H X S+ 0 0 6 -4,-1.8 4,-1.9 -5,-0.3 -69,-0.3 0.923 113.0 44.2 -61.2 -48.9 17.7 -34.6 9.4 290 298 A I H X S+ 0 0 5 -4,-2.4 4,-3.3 2,-0.2 5,-0.3 0.893 111.6 54.6 -66.1 -41.3 18.2 -32.8 12.7 291 299 A K H X S+ 0 0 13 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.953 111.1 43.7 -55.5 -53.7 19.4 -36.0 14.5 292 300 A Q H X S+ 0 0 17 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.860 115.2 50.0 -63.6 -35.9 22.1 -36.6 11.9 293 301 A L H X S+ 0 0 2 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.958 114.0 43.4 -66.7 -50.8 23.1 -33.0 11.9 294 302 A A H X S+ 0 0 0 -4,-3.3 4,-2.7 1,-0.2 -2,-0.2 0.896 113.3 52.3 -60.8 -43.3 23.3 -32.8 15.7 295 303 A K H X S+ 0 0 51 -4,-3.0 4,-2.0 -5,-0.3 -1,-0.2 0.882 110.4 49.1 -60.3 -39.1 25.1 -36.2 15.8 296 304 A T H X S+ 0 0 19 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.902 110.5 50.0 -66.7 -42.7 27.6 -34.8 13.3 297 305 A I H X S+ 0 0 1 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.936 111.1 49.4 -60.3 -48.7 28.2 -31.6 15.3 298 306 A G H X S+ 0 0 0 -4,-2.7 4,-1.6 1,-0.2 393,-0.2 0.895 110.3 49.7 -58.5 -45.2 28.8 -33.6 18.5 299 307 A G H X S+ 0 0 1 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.915 113.0 46.5 -61.1 -44.8 31.3 -35.9 16.8 300 308 A L H X S+ 0 0 6 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.860 106.7 58.4 -67.1 -36.8 33.2 -33.0 15.4 301 309 A M H X>S+ 0 0 4 -4,-2.4 5,-2.2 1,-0.2 4,-0.6 0.882 108.3 46.0 -60.5 -39.7 33.2 -31.1 18.7 302 310 A V H <5S+ 0 0 0 -4,-1.6 3,-0.3 3,-0.2 -1,-0.2 0.870 110.2 54.1 -71.7 -37.1 35.0 -34.0 20.4 303 311 A E H <5S+ 0 0 15 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.914 114.1 39.9 -60.9 -44.9 37.5 -34.3 17.6 304 312 A I H <5S- 0 0 8 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.496 112.3-119.3 -87.2 -5.0 38.6 -30.7 17.7 305 313 A G T <5S- 0 0 28 -4,-0.6 2,-0.3 -3,-0.3 -3,-0.2 0.784 74.5 -6.1 75.8 29.6 38.5 -30.6 21.5 306 314 A G < - 0 0 7 -5,-2.2 2,-0.3 -6,-0.2 -2,-0.2 -0.936 64.6-108.8 150.4-171.4 35.8 -27.9 22.0 307 315 A L + 0 0 18 -2,-0.3 -121,-0.2 1,-0.1 3,-0.1 -0.858 28.3 159.4-162.4 123.3 33.6 -25.3 20.5 308 316 A D S S+ 0 0 84 -123,-3.2 54,-2.4 1,-0.3 2,-0.4 0.694 76.7 23.4-109.2 -37.1 33.6 -21.5 20.5 309 317 A L E -ik 186 362B 6 -124,-1.6 -122,-2.3 52,-0.2 2,-0.5 -0.984 55.7-160.5-142.1 125.3 31.5 -20.7 17.5 310 318 A L E -ik 187 363B 0 52,-2.8 54,-2.6 -2,-0.4 2,-0.4 -0.922 22.1-164.5-100.0 125.3 28.8 -22.6 15.5 311 319 A V E -ik 188 364B 0 -124,-2.6 -122,-2.9 -2,-0.5 2,-0.4 -0.932 10.3-161.2-117.3 133.8 28.4 -21.1 12.0 312 320 A F E +ik 189 365B 0 52,-2.1 54,-2.1 -2,-0.4 2,-0.3 -0.904 21.9 163.0-107.9 141.4 25.6 -21.6 9.6 313 321 A T E > +i 190 0B 0 -124,-2.1 -122,-1.5 -2,-0.4 4,-0.9 -0.914 29.7 45.3-150.3 173.1 26.0 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622 238 B P T 3> S+ 0 0 0 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.663 101.5 61.6 -58.1 -20.9 28.5 -45.6 1.7 623 239 B T H 3> S+ 0 0 22 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.754 88.6 73.9 -77.3 -25.5 29.9 -45.3 -1.8 624 240 B I H <> S+ 0 0 1 -3,-1.9 4,-2.2 2,-0.2 5,-0.2 0.907 95.1 46.1 -57.9 -49.0 33.0 -47.4 -0.8 625 241 B P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.954 112.1 53.6 -59.9 -44.9 31.2 -50.8 -0.7 626 242 B I H X S+ 0 0 4 -4,-0.8 4,-1.3 1,-0.2 -2,-0.2 0.892 111.3 44.5 -52.3 -48.1 29.5 -50.0 -4.1 627 243 B D H X S+ 0 0 50 -4,-2.4 4,-0.9 1,-0.2 -1,-0.2 0.836 111.3 53.7 -68.2 -33.6 32.9 -49.1 -5.7 628 244 B M H X S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.2 5,-0.5 0.825 101.8 59.2 -70.1 -32.4 34.5 -52.2 -4.2 629 245 B I H X S+ 0 0 13 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.922 102.2 54.5 -56.9 -45.3 31.7 -54.4 -5.7 630 246 B Q H < S+ 0 0 127 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.805 114.0 41.8 -59.7 -32.4 32.8 -53.2 -9.1 631 247 B Q H < S+ 0 0 99 -4,-0.9 -2,-0.2 -3,-0.2 -1,-0.2 0.927 137.6 3.0 -79.2 -50.0 36.4 -54.3 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-65.1 34.3 771 387 B K H X S+ 0 0 51 -4,-1.7 4,-1.7 1,-0.2 -2,-0.2 0.873 110.1 51.3 -60.0 -37.5 16.2 -63.4 37.7 772 388 B E H < S+ 0 0 104 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.839 116.8 38.1 -68.6 -34.6 14.2 -60.7 35.9 773 389 B L H < S+ 0 0 55 -4,-1.3 -2,-0.2 -5,-0.1 -1,-0.2 0.781 133.8 19.0 -89.2 -30.7 11.8 -63.2 34.3 774 390 B F H < S- 0 0 44 -4,-2.6 -3,-0.2 -5,-0.1 -2,-0.2 0.496 92.2-125.1-121.5 -10.2 11.4 -65.8 37.1 775 391 B Q < 0 0 164 -4,-1.7 -4,-0.2 -5,-0.4 -3,-0.1 0.756 360.0 360.0 64.9 28.0 12.5 -64.0 40.3 776 392 B F 0 0 75 -6,-0.5 -5,-0.2 -371,-0.0 -371,-0.2 0.570 360.0 360.0 -84.6 360.0 15.1 -66.6 41.2