==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 25-AUG-04 1XAJ . COMPND 2 MOLECULE: 3-DEHYDROQUINATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.E.NICHOLS,J.REN,K.LESLIE,B.DHALIWAL,M.LOCKYER,I.CHARLES, . 674 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26373.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 509 75.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 6.2 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 51 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 116 17.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 230 34.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 1 1 2 0 1 2 5 2 2 0 0 2 0 2 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 4 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 2 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 A M 0 0 122 0, 0.0 15,-0.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 163.2 71.2 42.1 23.5 2 2 A K E -A 15 0A 111 13,-0.2 13,-0.2 2,-0.0 2,-0.2 -0.883 360.0-179.3-156.7 118.6 70.6 42.9 19.8 3 3 A L E -A 14 0A 29 11,-1.9 11,-2.4 -2,-0.3 2,-0.3 -0.562 12.1-161.5-108.0 176.1 72.6 41.8 16.8 4 4 A Q E -A 13 0A 92 9,-0.2 2,-0.2 -2,-0.2 -2,-0.0 -0.998 21.9 -99.8-161.2 158.6 72.0 42.7 13.1 5 5 A T - 0 0 3 7,-1.6 2,-0.1 -2,-0.3 6,-0.1 -0.512 22.8-152.0 -78.8 144.5 72.6 41.9 9.5 6 6 A T + 0 0 102 213,-0.3 -1,-0.1 -2,-0.2 4,-0.0 -0.344 40.0 139.5-116.8 53.6 75.2 43.9 7.5 7 7 A Y S S- 0 0 17 -2,-0.1 4,-0.1 1,-0.1 3,-0.1 -0.490 76.3 -91.3 -86.9 163.4 74.1 43.8 3.9 8 8 A P S S- 0 0 143 0, 0.0 2,-0.3 0, 0.0 3,-0.1 0.846 100.4 -45.1 -43.0 -33.7 74.4 46.9 1.7 9 9 A S S S+ 0 0 80 1,-0.1 -2,-0.1 0, 0.0 -3,-0.0 -0.939 108.1 84.3-176.3-171.1 70.8 47.5 3.0 10 10 A N + 0 0 127 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.946 66.8 163.0 60.0 47.7 67.6 45.7 3.6 11 11 A N - 0 0 49 -4,-0.1 -1,-0.2 -3,-0.1 -5,-0.0 -0.781 27.0-151.0-104.2 145.6 68.9 44.5 6.9 12 12 A Y - 0 0 2 -2,-0.3 -7,-1.6 141,-0.0 141,-0.2 -0.809 14.8-120.3-115.0 152.7 66.9 43.1 9.8 13 13 A P E -A 4 0A 9 0, 0.0 141,-2.6 0, 0.0 2,-0.4 -0.516 11.4-149.8 -88.2 160.3 67.5 43.1 13.6 14 14 A I E -Ab 3 154A 0 -11,-2.4 -11,-1.9 139,-0.2 2,-0.8 -0.807 11.1-163.4-131.8 89.3 67.9 40.0 15.8 15 15 A Y E -Ab 2 155A 26 139,-2.4 141,-2.8 -2,-0.4 2,-0.6 -0.651 11.8-179.3 -77.0 106.4 66.6 40.7 19.3 16 16 A V E + b 0 156A 8 -15,-0.9 2,-0.3 -2,-0.8 141,-0.2 -0.933 29.1 96.0-113.5 117.2 67.9 38.0 21.6 17 17 A E E > S- b 0 157A 44 139,-2.5 3,-1.7 -2,-0.6 141,-1.2 -0.919 76.0 -73.6 175.7 161.2 67.0 38.1 25.3 18 18 A H T 3 S+ 0 0 78 139,-0.3 139,-0.1 1,-0.3 -2,-0.0 -0.540 120.3 12.7 -69.9 127.1 64.7 36.8 27.9 19 19 A G T > S+ 0 0 21 -2,-0.3 3,-1.5 1,-0.1 -1,-0.3 0.645 78.1 141.8 80.8 14.2 61.3 38.5 27.5 20 20 A A G X + 0 0 0 -3,-1.7 3,-1.4 1,-0.3 4,-0.2 0.516 47.4 95.7 -66.0 -1.9 62.2 39.9 24.0 21 21 A I G > + 0 0 35 1,-0.3 3,-0.8 2,-0.1 -1,-0.3 0.647 69.9 74.6 -61.5 -12.1 58.5 39.0 23.2 22 22 A K G X S+ 0 0 127 -3,-1.5 3,-0.8 1,-0.2 4,-0.4 0.805 78.5 66.9 -72.1 -33.4 58.0 42.7 24.0 23 23 A Y G < S+ 0 0 53 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.484 80.3 85.3 -68.8 -2.9 59.5 44.1 20.8 24 24 A I G X> S+ 0 0 5 -3,-0.8 4,-1.9 1,-0.2 3,-1.3 0.904 84.6 51.1 -67.1 -44.0 56.7 42.7 18.8 25 25 A G H <> S+ 0 0 33 -3,-0.8 4,-1.1 1,-0.3 -1,-0.2 0.808 94.9 70.8 -65.3 -30.2 54.2 45.5 19.3 26 26 A T H 34 S+ 0 0 103 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.361 111.6 32.3 -69.7 8.3 56.7 48.2 18.2 27 27 A Y H X4 S+ 0 0 36 -3,-1.3 3,-1.2 4,-0.0 -2,-0.2 0.585 103.7 73.6-125.5 -48.8 56.3 46.7 14.7 28 28 A L H >< S+ 0 0 4 -4,-1.9 3,-2.4 1,-0.3 2,-0.6 0.800 86.4 61.1 -37.8 -55.7 52.7 45.6 14.5 29 29 A N T 3< S+ 0 0 143 -4,-1.1 -1,-0.3 1,-0.3 -3,-0.1 0.155 99.6 61.0 -69.2 26.5 51.0 49.0 14.3 30 30 A Q T < S+ 0 0 97 -3,-1.2 2,-0.3 -2,-0.6 -1,-0.3 0.345 91.3 77.1-127.2 -5.1 52.9 49.5 11.0 31 31 A F S < S- 0 0 11 -3,-2.4 58,-0.2 -4,-0.2 3,-0.1 -0.818 80.4-128.2-107.4 149.1 51.4 46.6 9.1 32 32 A D S S- 0 0 25 56,-3.3 57,-0.2 -2,-0.3 -1,-0.2 0.992 89.5 -19.2 -54.3 -71.8 47.9 46.5 7.6 33 33 A Q - 0 0 18 53,-0.2 2,-0.3 55,-0.1 23,-0.2 -0.473 64.9-139.1-119.3-167.7 47.1 43.2 9.4 34 34 A S E -c 56 0A 0 21,-1.2 23,-2.9 55,-0.2 2,-0.8 -0.828 2.5-158.0-163.1 117.9 49.2 40.5 10.9 35 35 A F E -cd 57 91A 0 55,-2.7 57,-1.7 -2,-0.3 2,-0.7 -0.869 14.2-154.8-103.6 101.7 48.6 36.7 10.7 36 36 A L E -cd 58 92A 5 21,-1.1 23,-3.6 -2,-0.8 2,-0.6 -0.685 6.8-161.6 -81.3 111.2 50.4 35.0 13.6 37 37 A L E +cd 59 93A 0 55,-1.7 57,-3.0 -2,-0.7 2,-0.4 -0.847 15.6 179.6 -94.8 121.1 51.2 31.5 12.6 38 38 A I E -cd 60 94A 0 21,-2.6 23,-2.6 -2,-0.6 57,-0.2 -0.983 32.2-105.8-132.8 138.9 51.9 29.3 15.6 39 39 A D E > -c 61 0A 14 55,-1.5 4,-2.7 -2,-0.4 24,-0.2 -0.185 31.7-122.3 -53.0 141.7 52.8 25.7 16.1 40 40 A E H > S+ 0 0 94 21,-1.7 4,-1.7 22,-0.2 -1,-0.1 0.933 113.0 40.2 -55.0 -49.2 49.9 23.6 17.5 41 41 A Y H > S+ 0 0 141 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.915 112.6 54.6 -67.5 -43.2 51.9 22.5 20.5 42 42 A V H > S+ 0 0 15 1,-0.2 4,-3.4 2,-0.2 -1,-0.2 0.889 104.8 56.1 -57.4 -39.0 53.5 25.9 21.1 43 43 A N H X S+ 0 0 26 -4,-2.7 4,-1.1 2,-0.2 -1,-0.2 0.967 106.1 49.2 -56.4 -54.5 49.9 27.4 21.1 44 44 A Q H >< S+ 0 0 153 -4,-1.7 3,-0.6 1,-0.2 -1,-0.2 0.935 116.0 45.6 -47.9 -51.4 49.0 25.0 24.0 45 45 A Y H 3< S+ 0 0 135 -4,-2.4 -2,-0.2 1,-0.2 3,-0.2 0.929 131.4 15.5 -59.4 -55.4 52.2 26.1 25.8 46 46 A F H 3X S+ 0 0 28 -4,-3.4 4,-0.6 1,-0.1 -1,-0.2 -0.147 77.0 129.8-118.5 39.7 52.0 29.9 25.3 47 47 A A T << S+ 0 0 26 -4,-1.1 3,-0.2 -3,-0.6 -1,-0.1 0.832 83.6 41.8 -60.1 -31.2 48.4 30.5 24.2 48 48 A N T >4 S+ 0 0 132 -3,-0.2 3,-2.3 -4,-0.2 4,-0.3 0.864 97.6 69.9 -84.9 -40.5 48.2 33.2 26.9 49 49 A K T 34 S+ 0 0 67 1,-0.3 3,-0.2 2,-0.1 -1,-0.2 0.611 103.0 48.6 -56.1 -12.3 51.6 35.0 26.7 50 50 A F T >< S+ 0 0 13 -4,-0.6 3,-1.9 -3,-0.2 -1,-0.3 0.379 75.7 101.5-110.3 2.2 50.5 36.4 23.3 51 51 A D T < + 0 0 114 -3,-2.3 -1,-0.1 1,-0.3 -2,-0.1 0.743 61.5 83.4 -59.0 -23.5 47.0 37.8 24.2 52 52 A D T 3 0 0 157 -4,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.860 360.0 360.0 -47.7 -34.6 48.5 41.3 24.4 53 53 A I < 0 0 76 -3,-1.9 3,-0.2 2,-0.0 -2,-0.2 0.680 360.0 360.0-117.7 360.0 47.9 41.2 20.7 54 ! 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 55 58 A N 0 0 81 0, 0.0 -21,-1.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -8.6 45.2 43.8 13.3 56 59 A V E -c 34 0A 29 -23,-0.2 2,-0.4 -3,-0.2 -21,-0.2 -0.932 360.0-175.8-114.7 132.5 46.5 40.4 14.4 57 60 A H E -c 35 0A 71 -23,-2.9 -21,-1.1 -2,-0.4 2,-0.2 -0.983 23.7-127.4-129.6 121.1 44.7 37.1 13.7 58 61 A K E -c 36 0A 100 -2,-0.4 2,-0.5 -23,-0.2 -21,-0.2 -0.458 20.3-171.4 -74.3 134.0 45.9 33.8 15.1 59 62 A V E -c 37 0A 20 -23,-3.6 -21,-2.6 -2,-0.2 2,-0.6 -0.961 12.2-150.8-125.7 110.0 46.6 30.8 12.8 60 63 A I E -c 38 0A 77 -2,-0.5 -21,-0.2 -23,-0.2 -20,-0.1 -0.726 18.7-169.4 -84.8 119.8 47.3 27.5 14.5 61 64 A I E -c 39 0A 2 -23,-2.6 -21,-1.7 -2,-0.6 3,-0.1 -0.768 31.9 -76.2-109.3 155.0 49.5 25.4 12.2 62 65 A P - 0 0 35 0, 0.0 2,-0.4 0, 0.0 -22,-0.2 0.124 60.0 -84.3 -42.5 159.0 50.4 21.7 12.6 63 66 A A S > S- 0 0 5 -24,-0.2 3,-1.5 3,-0.1 4,-0.1 -0.573 75.4 -57.0 -75.0 121.9 53.0 20.5 15.2 64 67 A G G > S+ 0 0 21 -2,-0.4 3,-1.9 1,-0.2 4,-0.3 -0.090 121.5 8.8 52.5-134.1 56.6 20.8 14.0 65 68 A E G 3 S+ 0 0 64 1,-0.3 3,-0.3 2,-0.2 -1,-0.2 0.492 115.8 77.0 -59.1 -6.6 57.8 19.0 10.9 66 69 A K G < S+ 0 0 144 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.558 85.6 60.4 -84.2 -8.3 54.2 18.1 10.0 67 70 A T S < S+ 0 0 0 -3,-1.9 2,-1.7 -5,-0.2 -1,-0.2 0.671 80.4 88.6 -91.9 -19.4 53.4 21.6 8.8 68 71 A K + 0 0 4 -3,-0.3 69,-2.1 -4,-0.3 2,-0.3 -0.443 64.0 107.0 -83.5 68.6 56.0 21.7 6.0 69 72 A T S > S- 0 0 45 -2,-1.7 4,-2.1 67,-0.2 69,-0.1 -0.919 76.4-117.1-137.3 160.5 54.0 20.2 3.1 70 73 A F H > S+ 0 0 5 67,-0.4 4,-4.4 -2,-0.3 5,-0.3 0.959 116.0 55.7 -60.2 -52.1 52.4 21.6 -0.1 71 74 A E H > S+ 0 0 86 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.907 113.4 38.9 -44.9 -53.9 49.0 20.6 1.1 72 75 A Q H > S+ 0 0 28 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.822 116.8 53.6 -68.9 -31.7 49.5 22.6 4.3 73 76 A Y H X S+ 0 0 3 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.946 112.7 41.6 -67.1 -50.5 51.3 25.3 2.2 74 77 A Q H X S+ 0 0 34 -4,-4.4 4,-2.8 2,-0.2 5,-0.2 0.936 115.9 50.7 -61.5 -49.2 48.4 25.6 -0.2 75 78 A E H X S+ 0 0 120 -4,-2.7 4,-2.5 -5,-0.3 -2,-0.2 0.956 112.2 45.4 -53.4 -57.8 45.8 25.4 2.5 76 79 A T H X S+ 0 0 7 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.841 114.2 49.4 -56.5 -40.1 47.4 28.1 4.7 77 80 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.976 111.4 47.8 -63.2 -56.9 47.9 30.4 1.6 78 81 A E H X S+ 0 0 23 -4,-2.8 4,-1.2 1,-0.2 -2,-0.2 0.876 110.6 52.9 -51.6 -44.9 44.3 30.1 0.4 79 82 A Y H < S+ 0 0 121 -4,-2.5 3,-0.3 -5,-0.2 -1,-0.2 0.917 111.5 44.9 -59.7 -46.1 43.0 30.8 3.9 80 83 A I H ><>S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 5,-0.6 0.881 108.9 54.6 -68.3 -39.4 45.0 34.0 4.3 81 84 A L H ><5S+ 0 0 9 -4,-2.5 3,-1.1 1,-0.3 -1,-0.2 0.764 93.8 71.3 -66.6 -23.1 44.2 35.3 0.9 82 85 A S T 3<5S+ 0 0 53 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.1 0.167 88.6 67.3 -78.2 20.5 40.5 34.9 1.7 83 86 A H T < 5S- 0 0 50 -3,-1.1 -1,-0.3 556,-0.0 -2,-0.1 -0.039 111.5-115.7-127.5 25.9 41.1 37.9 4.1 84 87 A H T < 5 - 0 0 107 -3,-1.1 -3,-0.1 1,-0.1 -2,-0.1 0.748 49.9-175.0 42.7 34.9 41.7 40.5 1.4 85 88 A V < - 0 0 4 -5,-0.6 2,-0.3 -4,-0.1 -1,-0.1 0.023 10.8-146.8 -53.8 165.5 45.3 40.9 2.6 86 89 A T > - 0 0 8 555,-0.1 3,-1.1 556,-0.1 -53,-0.2 -0.826 31.4 -97.3-129.9 167.9 47.6 43.6 1.1 87 90 A R T 3 S+ 0 0 37 1,-0.3 28,-0.1 -2,-0.3 557,-0.1 0.763 119.5 64.9 -61.0 -23.8 51.3 43.7 0.5 88 91 A N T 3 S+ 0 0 62 555,-0.2 -56,-3.3 26,-0.1 -1,-0.3 -0.049 81.6 110.1 -91.3 35.0 51.8 45.6 3.8 89 92 A T < - 0 0 0 -3,-1.1 26,-2.1 -58,-0.2 2,-0.3 -0.480 57.8-140.1 -96.8 173.6 50.5 42.6 5.8 90 93 A A E - e 0 115A 0 -57,-0.2 -55,-2.7 24,-0.2 2,-0.5 -0.999 9.4-146.6-145.0 144.7 52.8 40.5 8.0 91 94 A I E -de 35 116A 0 24,-3.7 26,-3.5 -2,-0.3 2,-0.7 -0.914 14.1-160.8-107.1 128.6 53.4 36.9 8.9 92 95 A I E -de 36 117A 0 -57,-1.7 -55,-1.7 -2,-0.5 2,-0.9 -0.911 6.8-153.5-115.6 104.7 54.6 36.3 12.5 93 96 A A E -de 37 118A 0 24,-2.7 26,-2.8 -2,-0.7 2,-0.8 -0.670 15.2-179.2 -80.3 103.6 56.2 32.9 12.9 94 97 A V E +de 38 119A 0 -57,-3.0 -55,-1.5 -2,-0.9 2,-0.3 -0.846 50.5 39.1-108.1 98.5 55.8 31.8 16.5 95 98 A G E S- e 0 120A 3 24,-1.5 26,-1.7 -2,-0.8 27,-0.4 -0.986 90.3 -39.5 162.5-157.7 57.4 28.4 17.0 96 99 A G S > S- 0 0 11 -2,-0.3 4,-2.5 24,-0.2 5,-0.2 0.023 72.8 -71.3 -86.9-164.1 60.5 26.4 16.0 97 100 A G H > S+ 0 0 15 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.876 130.1 52.9 -58.8 -40.3 62.4 25.9 12.8 98 101 A A H > S+ 0 0 14 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.927 112.8 45.0 -61.2 -45.3 59.7 24.0 11.1 99 102 A T H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.856 116.4 44.8 -67.4 -37.9 57.2 26.7 11.8 100 103 A G H X S+ 0 0 2 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.865 112.3 51.4 -75.2 -38.4 59.5 29.5 10.8 101 104 A D H X S+ 0 0 16 -4,-2.9 4,-1.1 -5,-0.2 34,-0.5 0.970 116.6 41.7 -59.6 -53.8 60.6 27.8 7.7 102 105 A F H >X S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.2 3,-1.0 0.959 118.3 41.7 -58.7 -60.8 57.0 27.2 6.7 103 106 A A H 3X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.3 5,-0.3 0.912 112.1 58.3 -55.9 -42.1 55.5 30.5 7.6 104 107 A G H 3X S+ 0 0 0 -4,-2.4 4,-0.6 -5,-0.3 -1,-0.3 0.794 106.9 47.4 -57.9 -28.3 58.6 32.2 6.2 105 108 A F H < S+ 0 0 2 -4,-1.4 3,-2.4 -3,-0.4 377,-1.8 0.681 88.0 109.1-103.7 -23.9 55.2 33.8 -1.7 110 113 A L B >< S-G 485 0B 0 -4,-2.8 3,-1.8 1,-0.3 375,-0.2 -0.416 111.3 -17.4 -58.6 111.1 52.1 35.6 -0.4 111 114 A L T 3 S- 0 0 1 373,-3.6 -1,-0.3 -2,-0.4 374,-0.2 0.846 126.1 -59.9 56.1 37.2 51.6 38.3 -3.1 112 115 A R T < S- 0 0 18 -3,-2.4 -1,-0.3 372,-0.3 376,-0.2 0.676 123.5 -12.4 65.8 17.7 55.2 37.8 -4.2 113 116 A G < - 0 0 6 -3,-1.8 -5,-0.2 -7,-0.2 2,-0.1 0.183 61.5-177.8 124.6 118.6 56.2 38.7 -0.7 114 117 A V - 0 0 3 -7,-3.1 2,-0.4 -26,-0.1 -24,-0.2 -0.318 51.9 -58.8-116.5-157.3 54.6 40.3 2.4 115 118 A H E -e 90 0A 50 -26,-2.1 -24,-3.7 -2,-0.1 2,-0.5 -0.786 49.5-155.1 -96.6 134.1 56.3 41.2 5.8 116 119 A 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5.2-175.5-118.9 100.5 62.6 38.4 17.9 156 159 A Y E -b 16 0A 0 -141,-2.8 -139,-2.5 -2,-0.6 2,-0.8 -0.825 4.6-169.9-100.1 100.5 64.2 35.7 20.0 157 160 A D E > -b 17 0A 0 -2,-0.8 3,-2.1 -37,-0.5 -139,-0.3 -0.803 10.6-157.5 -94.5 108.9 62.8 35.6 23.6 158 161 A L G > S+ 0 0 12 -141,-1.2 3,-0.9 -2,-0.8 4,-0.4 0.590 84.3 78.3 -60.1 -13.0 65.0 33.2 25.6 159 162 A D G > S+ 0 0 39 -142,-0.4 3,-0.5 1,-0.2 -1,-0.3 0.675 80.4 72.7 -70.1 -15.3 62.2 32.6 28.1 160 163 A F G X S+ 0 0 2 -3,-2.1 3,-1.1 1,-0.2 -1,-0.2 0.826 85.3 63.5 -67.1 -33.9 60.8 30.3 25.5 161 164 A L G X S+ 0 0 4 -3,-0.9 3,-2.5 1,-0.2 -1,-0.2 0.770 77.5 85.2 -63.2 -30.4 63.5 27.6 26.2 162 165 A K G < S+ 0 0 153 -3,-0.5 -1,-0.2 -4,-0.4 -2,-0.1 0.569 93.8 46.2 -51.3 -9.7 62.4 27.0 29.8 163 166 A T G < S+ 0 0 54 -3,-1.1 -1,-0.3 -4,-0.1 -2,-0.1 0.304 79.0 118.9-119.8 8.4 59.8 24.5 28.5 164 167 A L < - 0 0 29 -3,-2.5 -42,-0.0 1,-0.1 -3,-0.0 -0.611 62.0-128.7 -79.0 129.0 61.7 22.4 26.0 165 168 A P >> - 0 0 71 0, 0.0 4,-1.4 0, 0.0 3,-0.7 -0.266 31.9-102.2 -67.0 167.6 61.9 18.7 26.9 166 169 A F H 3> S+ 0 0 22 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.885 119.1 65.7 -61.0 -39.1 65.5 17.3 26.8 167 170 A K H 3> S+ 0 0 113 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.865 107.5 41.2 -49.6 -41.0 64.9 15.6 23.5 168 171 A Q H <> S+ 0 0 78 -3,-0.7 4,-2.8 2,-0.2 -44,-0.3 0.763 110.7 56.1 -79.9 -26.9 64.6 19.1 21.9 169 172 A I H X S+ 0 0 5 -4,-1.4 4,-2.1 -3,-0.2 -2,-0.2 0.914 111.9 44.8 -68.8 -39.6 67.5 20.4 24.0 170 173 A L H X S+ 0 0 5 -4,-3.2 4,-1.1 2,-0.2 -2,-0.2 0.903 114.3 48.5 -67.3 -44.3 69.6 17.6 22.5 171 174 A S H < S+ 0 0 4 -4,-2.0 3,-0.4 -5,-0.3 4,-0.3 0.937 117.3 41.3 -61.7 -48.8 68.2 18.2 19.0 172 175 A G H >X S+ 0 0 1 -4,-2.8 3,-1.2 1,-0.2 4,-1.1 0.780 105.9 62.8 -72.1 -28.8 68.9 22.0 19.2 173 176 A Y H 3X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.3 5,-0.3 0.819 87.9 71.0 -67.6 -27.9 72.2 21.7 20.9 174 177 A A H 3X S+ 0 0 0 -4,-1.1 4,-1.7 -3,-0.4 -1,-0.3 0.801 103.2 45.5 -57.2 -26.1 73.6 19.9 17.9 175 178 A E H <> S+ 0 0 0 -3,-1.2 4,-1.9 -4,-0.3 -1,-0.2 0.810 109.3 51.0 -85.1 -36.4 73.3 23.4 16.2 176 179 A V H X S+ 0 0 2 -4,-1.1 4,-1.0 2,-0.2 -2,-0.2 0.845 116.9 44.6 -68.0 -32.2 74.9 25.3 19.1 177 180 A Y H X S+ 0 0 4 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.899 106.5 57.5 -77.1 -44.2 77.7 22.8 18.8 178 181 A K H X S+ 0 0 3 -4,-1.7 4,-1.7 -5,-0.3 -2,-0.2 0.925 108.4 48.8 -51.7 -47.3 77.9 22.8 15.0 179 182 A H H < S+ 0 0 0 -4,-1.9 4,-0.3 1,-0.2 -1,-0.2 0.847 108.5 51.6 -62.6 -38.4 78.6 26.6 15.2 180 183 A A H >< S+ 0 0 4 -4,-1.0 3,-1.2 1,-0.2 8,-0.3 0.878 106.6 55.6 -66.9 -36.9 81.2 26.2 17.9 181 184 A L H >< S+ 0 0 0 -4,-2.5 3,-1.5 1,-0.3 136,-0.3 0.908 104.6 52.6 -60.0 -41.1 82.9 23.6 15.7 182 185 A L T 3< S+ 0 0 41 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.583 98.4 66.6 -71.0 -9.8 83.0 26.3 12.9 183 186 A N T X> S- 0 0 56 -3,-1.2 4,-0.9 -4,-0.3 3,-0.5 0.190 112.0-120.3 -93.6 14.3 84.7 28.6 15.5 184 187 A G H <> - 0 0 14 -3,-1.5 4,-1.2 1,-0.2 3,-0.4 0.085 49.7 -42.2 71.5 174.2 87.7 26.2 15.4 185 188 A E H 3> S+ 0 0 110 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.582 130.2 65.8 -49.9 -13.3 89.3 24.3 18.2 186 189 A S H <> S+ 0 0 101 -3,-0.5 4,-1.0 2,-0.2 -1,-0.2 0.983 104.6 33.2 -78.2 -63.5 88.9 27.3 20.4 187 190 A A H X S+ 0 0 7 -4,-0.9 4,-1.2 -3,-0.4 -2,-0.2 0.633 119.5 61.1 -69.3 -11.2 85.2 27.9 20.9 188 191 A T H >X S+ 0 0 0 -4,-1.2 4,-2.6 -8,-0.3 3,-0.5 0.984 102.9 38.3 -78.0 -71.0 84.8 24.1 20.7 189 192 A Q H 3X S+ 0 0 88 -4,-1.1 4,-1.4 1,-0.3 -2,-0.1 0.785 116.7 61.0 -53.8 -24.8 86.8 22.5 23.6 190 193 A D H 3X S+ 0 0 65 -4,-1.0 4,-0.5 2,-0.2 -1,-0.3 0.940 106.4 40.4 -66.8 -50.5 85.5 25.5 25.5 191 194 A I H XX S+ 0 0 1 -4,-1.2 4,-2.5 -3,-0.5 3,-0.7 0.846 113.8 55.1 -68.8 -34.2 81.8 24.6 25.0 192 195 A E H 3< S+ 0 0 25 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.825 105.0 54.7 -67.0 -31.6 82.6 20.9 25.6 193 196 A Q H 3< S+ 0 0 144 -4,-1.4 3,-0.3 -5,-0.3 -1,-0.2 0.635 114.7 38.8 -77.7 -14.6 84.2 21.9 28.9 194 197 A H H << S+ 0 0 48 -3,-0.7 2,-1.9 -4,-0.5 3,-0.3 0.870 119.8 42.0 -95.1 -61.8 81.0 23.7 30.0 195 198 A F S < S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.1 -0.589 74.5 145.4 -85.9 74.7 78.4 21.3 28.7 196 199 A K + 0 0 108 -2,-1.9 2,-0.3 -3,-0.3 -1,-0.2 0.734 60.6 19.0 -85.2 -27.1 80.3 18.3 29.8 197 200 A D S > S- 0 0 41 -3,-0.3 4,-1.8 91,-0.1 91,-0.2 -0.814 81.7 -97.5-138.5 178.7 77.3 16.1 30.8 198 201 A R H > S+ 0 0 113 89,-1.3 4,-3.1 -2,-0.3 5,-0.3 0.866 116.5 56.1 -63.9 -39.2 73.6 15.5 30.5 199 202 A E H > S+ 0 0 146 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.938 109.0 43.3 -62.3 -49.9 72.8 17.3 33.7 200 203 A I H 4>S+ 0 0 42 2,-0.2 5,-1.1 1,-0.1 4,-0.5 0.908 119.4 45.8 -62.9 -40.8 74.5 20.6 32.9 201 204 A L H ><5S+ 0 0 0 -4,-1.8 3,-3.2 1,-0.2 -2,-0.2 0.996 112.2 47.7 -62.5 -65.8 73.0 20.4 29.4 202 205 A Q H 3<5S+ 0 0 85 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.737 109.7 57.4 -46.5 -28.2 69.5 19.5 30.5 203 206 A S T 3<5S- 0 0 72 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.591 98.7-140.6 -82.3 -13.5 69.8 22.3 33.0 204 207 A L T X 5 + 0 0 36 -3,-3.2 3,-1.6 -4,-0.5 4,-0.4 0.677 35.1 171.1 61.1 22.1 70.5 24.9 30.3 205 208 A N T 3 S+ 0 0 31 -2,-0.2 4,-1.2 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