==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-SEP-01 1GM7 . COMPND 2 MOLECULE: PENICILLIN G ACYLASE ALPHA SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.E.MCVEY,M.A.WALSH,G.G.DODSON,K.S.WILSON,J.A.BRANNIGAN . 764 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28971.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 494 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 127 16.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 34 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 199 26.0 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 3 1 2 0 1 4 3 1 1 1 0 2 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 3 1 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 0 0 PARALLEL BRIDGES PER LADDER . 5 5 3 3 3 2 4 1 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 . 3 1 0 0 2 0 0 0 1 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 3 A S > 0 0 99 0, 0.0 3,-1.5 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0 170.5 28.8 31.0 27.3 2 4 A S T 3 + 0 0 76 1,-0.3 18,-0.3 18,-0.1 19,-0.1 0.702 360.0 62.9 -70.0 -17.4 28.7 27.2 27.4 3 5 A S T 3 S+ 0 0 25 759,-0.1 760,-2.7 16,-0.1 2,-0.4 0.556 81.8 98.5 -84.0 -9.9 25.2 27.4 28.9 4 6 A E E < +A 762 0A 83 -3,-1.5 16,-0.5 758,-0.2 2,-0.4 -0.674 44.3 179.6 -86.9 135.3 23.5 29.1 25.9 5 7 A I E -A 761 0A 0 756,-2.3 756,-3.0 -2,-0.4 2,-0.5 -0.991 10.7-160.1-128.9 120.1 21.6 27.2 23.2 6 8 A K E -AB 760 18A 70 12,-2.4 12,-2.8 -2,-0.4 2,-0.5 -0.903 4.8-167.7-101.1 132.3 20.0 29.1 20.3 7 9 A I E -AB 759 17A 3 752,-2.9 752,-2.2 -2,-0.5 2,-0.4 -0.981 5.9-178.6-118.5 124.9 17.1 27.4 18.4 8 10 A V E -AB 758 16A 3 8,-2.5 8,-2.3 -2,-0.5 2,-0.4 -0.990 9.9-158.5-122.5 128.1 16.0 28.9 15.1 9 11 A R E -AB 757 15A 25 748,-2.3 747,-3.1 -2,-0.4 748,-1.5 -0.886 12.6-143.6-104.5 137.1 13.1 27.5 13.0 10 12 A D E > -A 755 0A 1 4,-2.0 3,-2.2 -2,-0.4 745,-0.2 -0.081 41.6 -76.5 -85.2-170.9 12.8 28.3 9.3 11 13 A E T 3 S+ 0 0 102 743,-0.7 744,-0.1 1,-0.3 -1,-0.1 0.617 133.7 47.2 -72.0 -8.3 9.7 28.8 7.2 12 14 A Y T 3 S- 0 0 74 2,-0.1 703,-0.5 702,-0.0 -1,-0.3 0.267 122.0-105.1-108.0 9.8 8.9 25.1 7.1 13 15 A G < + 0 0 1 -3,-2.2 -2,-0.1 1,-0.3 715,-0.1 0.561 67.8 153.3 81.6 1.6 9.5 24.8 10.9 14 16 A X - 0 0 0 1,-0.1 -4,-2.0 -5,-0.1 -1,-0.3 -0.572 38.9-133.0 -70.9 128.7 12.8 23.0 10.5 15 17 A P E -B 9 0A 0 0, 0.0 229,-2.1 0, 0.0 2,-0.4 -0.531 16.6-163.3 -88.6 144.4 14.9 23.7 13.6 16 18 A H E -Bc 8 244A 0 -8,-2.3 -8,-2.5 -2,-0.2 2,-0.4 -0.997 13.0-151.4-122.3 121.4 18.6 24.8 13.6 17 19 A I E -Bc 7 245A 0 227,-2.5 229,-2.3 -2,-0.4 2,-0.5 -0.849 8.9-168.7-104.3 130.9 20.5 24.4 16.9 18 20 A Y E +Bc 6 246A 31 -12,-2.8 -12,-2.4 -2,-0.4 2,-0.3 -0.983 24.2 143.1-116.6 118.6 23.4 26.6 17.9 19 21 A A - 0 0 5 227,-1.8 229,-0.4 -2,-0.5 -14,-0.1 -0.972 46.6-132.8-153.9 166.8 25.6 25.5 20.9 20 22 A N S S+ 0 0 105 -16,-0.5 2,-0.3 -2,-0.3 -18,-0.1 0.378 83.0 31.1-108.2 -1.4 29.1 25.5 22.2 21 23 A D S > S- 0 0 54 -19,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.975 83.4-102.4-148.2 168.4 29.7 22.0 23.5 22 24 A T H > S+ 0 0 9 -2,-0.3 4,-2.4 1,-0.2 5,-0.3 0.914 116.0 48.8 -60.6 -48.2 28.5 18.5 22.8 23 25 A W H > S+ 0 0 11 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.931 113.4 47.4 -61.8 -44.8 26.0 18.1 25.6 24 26 A H H > S+ 0 0 7 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.881 110.2 52.5 -65.1 -37.1 24.3 21.4 24.8 25 27 A L H X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.937 114.1 41.5 -63.9 -48.4 24.1 20.8 21.1 26 28 A F H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.806 109.8 59.5 -72.5 -24.8 22.4 17.4 21.5 27 29 A Y H X S+ 0 0 26 -4,-2.1 4,-2.5 -5,-0.3 -1,-0.2 0.942 105.5 49.0 -63.1 -45.4 20.2 18.9 24.3 28 30 A G H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.917 111.2 50.9 -59.7 -40.9 18.8 21.4 21.8 29 31 A Y H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 5,-0.2 0.964 111.4 46.1 -59.4 -51.4 18.2 18.6 19.4 30 32 A G H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.870 110.2 55.6 -58.9 -37.9 16.3 16.5 21.9 31 33 A Y H X S+ 0 0 9 -4,-2.5 4,-1.4 2,-0.2 -1,-0.2 0.928 110.3 43.0 -59.3 -50.7 14.3 19.6 23.0 32 34 A V H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.877 111.7 54.9 -69.9 -28.4 13.0 20.3 19.5 33 35 A V H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 -1,-0.2 0.907 107.0 50.5 -65.5 -43.8 12.3 16.7 18.8 34 36 A A H X S+ 0 0 2 -4,-2.3 4,-0.5 -5,-0.2 -1,-0.2 0.819 111.9 49.7 -65.1 -29.2 10.1 16.5 22.0 35 37 A Q H < S+ 0 0 30 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.904 121.9 30.5 -70.0 -42.3 8.3 19.7 20.7 36 38 A D H < S+ 0 0 11 -4,-2.2 681,-3.0 1,-0.1 682,-0.3 0.745 134.7 16.4 -89.7 -32.8 7.6 18.3 17.2 37 39 A R H X + 0 0 6 -4,-3.0 4,-3.0 -5,-0.2 5,-0.3 -0.036 69.9 135.5-139.3 33.4 7.3 14.6 17.5 38 40 A L H X S+ 0 0 4 -4,-0.5 4,-2.9 1,-0.2 5,-0.2 0.913 79.8 44.0 -59.6 -43.9 6.7 13.5 21.2 39 41 A F H > S+ 0 0 8 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.938 114.7 49.5 -65.4 -45.8 3.9 11.0 20.5 40 42 A Q H > S+ 0 0 5 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.923 114.0 46.6 -55.3 -45.3 5.7 9.5 17.6 41 43 A M H X S+ 0 0 1 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.884 110.3 52.0 -68.4 -39.0 8.9 9.2 19.6 42 44 A E H X S+ 0 0 2 -4,-2.9 4,-2.3 -5,-0.3 -1,-0.2 0.927 112.8 45.3 -59.2 -45.1 7.1 7.7 22.6 43 45 A M H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.842 111.0 52.8 -70.5 -31.1 5.5 5.1 20.4 44 46 A A H X S+ 0 0 0 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.874 107.9 52.8 -67.9 -37.8 8.8 4.4 18.7 45 47 A R H X S+ 0 0 25 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.962 111.5 45.3 -60.2 -48.1 10.3 3.9 22.2 46 48 A R H X>S+ 0 0 16 -4,-2.3 5,-2.1 1,-0.2 4,-1.2 0.879 113.3 51.0 -64.8 -33.6 7.6 1.4 23.0 47 49 A S H <5S+ 0 0 0 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.943 111.6 46.6 -69.6 -39.9 8.0 -0.3 19.6 48 50 A T H <5S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.663 121.8 36.1 -76.8 -18.5 11.8 -0.7 20.0 49 51 A Q H <5S- 0 0 34 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.430 108.4-115.7-111.6 -4.5 11.6 -2.0 23.6 50 52 A G T <5S+ 0 0 0 -4,-1.2 -3,-0.2 -3,-0.3 -4,-0.1 0.943 76.7 122.8 71.1 46.5 8.4 -4.1 23.3 51 53 A T < + 0 0 24 -5,-2.1 4,-0.4 -6,-0.1 3,-0.3 -0.037 32.1 110.3-129.3 33.8 6.3 -2.2 25.7 52 54 A V S >> S+ 0 0 0 -6,-0.6 4,-2.6 1,-0.2 3,-1.4 0.911 70.1 61.3 -75.1 -39.9 3.4 -1.3 23.4 53 55 A A H 3> S+ 0 0 0 7,-0.4 264,-3.0 1,-0.3 4,-2.1 0.800 88.9 73.1 -60.8 -26.1 0.9 -3.6 25.1 54 56 A E H 34 S+ 0 0 68 -3,-0.3 -1,-0.3 262,-0.3 -2,-0.2 0.836 117.2 18.1 -53.2 -38.8 1.2 -1.6 28.3 55 57 A V H <4 S+ 0 0 19 -3,-1.4 -2,-0.2 -4,-0.4 -1,-0.2 0.666 133.5 40.0-106.5 -27.5 -0.8 1.2 26.6 56 58 A L H < S- 0 0 38 -4,-2.6 3,-0.4 1,-0.2 -3,-0.2 0.544 97.4-135.0-107.2 -5.7 -2.6 -0.5 23.7 57 59 A G >< - 0 0 7 -4,-2.1 3,-2.2 -5,-0.3 -1,-0.2 -0.298 47.9 -20.8 94.1-171.9 -3.7 -3.9 25.1 58 60 A K G > S+ 0 0 153 259,-0.5 3,-1.5 1,-0.3 4,-0.4 0.665 115.0 72.5 -56.0 -24.9 -3.7 -7.5 24.1 59 61 A D G 3 S+ 0 0 125 -3,-0.4 -1,-0.3 1,-0.3 4,-0.2 0.624 101.5 48.0 -66.7 -16.5 -3.4 -7.1 20.4 60 62 A F G <> S+ 0 0 38 -3,-2.2 4,-2.5 1,-0.1 -7,-0.4 0.329 81.1 95.7-109.0 12.3 0.3 -6.1 21.0 61 63 A V H <> S+ 0 0 11 -3,-1.5 4,-2.5 2,-0.2 5,-0.2 0.933 87.8 45.2 -67.8 -49.8 1.4 -8.9 23.3 62 64 A K H > S+ 0 0 146 -4,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.936 113.2 52.8 -60.8 -41.7 2.9 -11.2 20.6 63 65 A F H > S+ 0 0 31 -4,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.945 110.1 46.9 -51.7 -55.6 4.6 -8.1 19.1 64 66 A D H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.909 112.9 49.1 -58.5 -43.0 6.2 -7.1 22.4 65 67 A K H X S+ 0 0 54 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.934 110.4 51.4 -61.8 -43.0 7.4 -10.6 23.1 66 68 A D H X S+ 0 0 57 -4,-2.8 4,-0.9 1,-0.2 -2,-0.2 0.879 110.3 48.5 -62.9 -41.7 8.9 -10.8 19.6 67 69 A I H >< S+ 0 0 18 -4,-2.4 3,-0.9 -5,-0.2 4,-0.2 0.954 113.6 46.2 -60.5 -49.3 10.7 -7.5 20.1 68 70 A R H >< S+ 0 0 18 -4,-2.5 3,-1.3 1,-0.3 -2,-0.2 0.921 109.8 54.3 -66.1 -33.8 12.2 -8.6 23.5 69 71 A R H 3< S+ 0 0 72 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.704 101.9 61.1 -69.0 -19.5 13.2 -12.0 22.2 70 72 A N T << S+ 0 0 35 -3,-0.9 2,-0.3 -4,-0.9 -1,-0.3 0.335 107.6 34.7 -94.4 12.6 15.2 -10.4 19.3 71 73 A Y < - 0 0 11 -3,-1.3 67,-0.0 -4,-0.2 261,-0.0 -0.952 64.4-132.0-151.9 175.2 17.7 -8.4 21.4 72 74 A W >> - 0 0 22 -2,-0.3 3,-1.3 1,-0.1 4,-1.1 -0.854 20.5-170.5-133.6 89.6 19.7 -8.4 24.7 73 75 A P H 3> S+ 0 0 13 0, 0.0 4,-2.5 0, 0.0 3,-0.3 0.843 80.7 60.9 -56.2 -36.2 19.2 -5.1 26.4 74 76 A D H 3> S+ 0 0 102 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.835 101.8 55.2 -64.0 -29.1 21.9 -5.5 29.0 75 77 A A H <> S+ 0 0 30 -3,-1.3 4,-1.7 2,-0.2 -1,-0.2 0.893 106.3 50.2 -70.2 -37.2 24.5 -5.8 26.2 76 78 A I H X S+ 0 0 3 -4,-1.1 4,-2.2 -3,-0.3 -2,-0.2 0.929 110.0 51.0 -65.8 -40.4 23.4 -2.4 24.8 77 79 A R H X S+ 0 0 100 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.905 107.1 54.0 -63.2 -36.7 23.7 -0.9 28.3 78 80 A A H X S+ 0 0 63 -4,-2.1 4,-1.0 2,-0.2 -1,-0.2 0.879 106.9 51.5 -62.7 -37.5 27.2 -2.4 28.5 79 81 A Q H < S+ 0 0 29 -4,-1.7 3,-0.5 2,-0.2 4,-0.3 0.921 109.9 49.0 -65.1 -40.8 28.1 -0.7 25.2 80 82 A I H >< S+ 0 0 13 -4,-2.2 3,-1.8 1,-0.2 -2,-0.2 0.920 107.1 55.8 -64.8 -40.9 26.8 2.7 26.6 81 83 A A H 3< S+ 0 0 87 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.745 103.3 56.4 -65.5 -22.7 28.8 2.2 29.8 82 84 A A T 3< S+ 0 0 85 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.490 84.0 114.5 -85.5 -8.0 32.0 1.8 27.8 83 85 A L S < S- 0 0 36 -3,-1.8 -3,-0.0 -4,-0.3 -4,-0.0 -0.349 70.6-113.0 -68.6 151.1 31.6 5.2 26.0 84 86 A S > - 0 0 52 1,-0.1 4,-2.9 -2,-0.1 5,-0.3 -0.312 35.7-103.0 -67.2 165.2 34.0 8.0 26.5 85 87 A P H > S+ 0 0 110 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.878 122.1 52.7 -57.3 -42.3 32.6 11.1 28.2 86 88 A E H > S+ 0 0 108 2,-0.2 4,-0.6 1,-0.2 -3,-0.0 0.886 112.0 43.7 -61.5 -47.0 32.4 12.9 24.8 87 89 A D H >> S+ 0 0 36 -3,-0.2 3,-1.1 1,-0.2 4,-1.1 0.891 111.9 53.1 -66.9 -42.4 30.4 10.2 23.2 88 90 A M H 3X S+ 0 0 50 -4,-2.9 4,-3.2 1,-0.2 5,-0.3 0.861 98.6 66.2 -59.6 -32.9 28.2 9.7 26.2 89 91 A S H 3X S+ 0 0 6 -4,-1.7 4,-2.4 -5,-0.3 5,-0.3 0.791 94.6 58.8 -60.3 -27.6 27.4 13.5 26.1 90 92 A I H X S+ 0 0 76 -4,-2.2 4,-2.4 -5,-0.1 3,-1.4 -0.443 71.9 153.2-133.0 64.2 1.0 22.4 31.8 109 111 A P H 3> + 0 0 47 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.759 62.4 75.8 -65.2 -26.6 -0.7 19.6 30.0 110 112 A E H 34 S+ 0 0 116 1,-0.2 612,-0.1 2,-0.1 -4,-0.1 0.794 118.0 13.8 -61.4 -22.9 -3.9 21.6 29.4 111 113 A T H <4 S+ 0 0 86 -3,-1.4 -1,-0.2 -6,-0.2 611,-0.1 0.661 134.4 41.0-119.2 -24.2 -2.0 23.5 26.6 112 114 A L H < S+ 0 0 46 -4,-2.4 -2,-0.1 -7,-0.3 -7,-0.1 0.590 80.0 102.6-106.0 -14.5 1.1 21.5 25.9 113 115 A L S < S- 0 0 4 -4,-1.4 5,-0.1 -5,-0.3 -11,-0.0 -0.596 78.5-113.8 -75.5 123.3 0.2 17.8 25.9 114 116 A P >> - 0 0 7 0, 0.0 3,-1.9 0, 0.0 4,-0.7 -0.283 24.7-122.5 -52.1 135.9 -0.1 16.3 22.4 115 117 A K H >> S+ 0 0 59 604,-2.6 4,-2.3 1,-0.3 3,-0.7 0.808 106.4 69.8 -53.6 -35.3 -3.8 15.4 21.9 116 118 A Q H 3> S+ 0 0 7 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.814 91.5 59.2 -57.1 -32.8 -2.8 11.8 21.1 117 119 A F H <>>S+ 0 0 0 -3,-1.9 5,-2.0 2,-0.2 4,-0.8 0.902 108.5 44.9 -62.3 -38.9 -1.8 11.2 24.8 118 120 A N H X<5S+ 0 0 95 -3,-0.7 3,-0.6 -4,-0.7 -2,-0.2 0.927 113.7 50.7 -67.7 -44.7 -5.4 12.1 25.8 119 121 A T H 3<5S+ 0 0 80 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.916 117.8 37.6 -56.4 -46.3 -6.8 9.9 23.0 120 122 A F H 3<5S- 0 0 51 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.467 111.8-119.9 -90.1 -3.3 -4.7 6.9 23.9 121 123 A G T <<5S+ 0 0 52 -4,-0.8 2,-0.3 -3,-0.6 -3,-0.2 0.830 71.1 87.1 77.3 35.9 -5.0 7.4 27.7 122 124 A F < - 0 0 31 -5,-2.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.938 60.5-125.2-154.3 171.7 -1.5 7.9 29.1 123 125 A T - 0 0 77 -2,-0.3 2,-0.1 -5,-0.0 -17,-0.0 -0.937 32.4-100.8-123.2 151.7 1.2 10.5 29.7 124 126 A P - 0 0 2 0, 0.0 2,-0.2 0, 0.0 -18,-0.1 -0.409 31.2-156.4 -70.6 141.3 4.8 10.7 28.7 125 127 A K - 0 0 140 1,-0.2 -23,-0.0 -2,-0.1 -22,-0.0 -0.671 30.9 -81.7-111.4 165.9 7.7 9.8 31.0 126 128 A R - 0 0 156 -2,-0.2 2,-0.3 1,-0.1 -1,-0.2 -0.125 40.4-127.7 -64.8 163.9 11.3 10.9 30.9 127 129 A W - 0 0 8 -32,-0.4 -28,-0.1 -33,-0.1 -1,-0.1 -0.823 14.1-161.4-113.8 149.8 14.1 9.4 28.8 128 130 A E >> - 0 0 79 -2,-0.3 4,-1.6 1,-0.0 3,-1.1 -0.843 42.2 -94.9-121.8 166.8 17.6 8.0 29.5 129 131 A P H 3> S+ 0 0 12 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.857 122.8 59.0 -48.2 -44.2 20.6 7.4 27.1 130 132 A F H 3> S+ 0 0 7 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.870 104.4 51.4 -54.7 -42.6 19.6 3.7 26.6 131 133 A D H <> S+ 0 0 13 -3,-1.1 4,-1.2 2,-0.2 -1,-0.2 0.909 110.2 47.3 -63.7 -44.4 16.2 4.9 25.3 132 134 A V H >X S+ 0 0 5 -4,-1.6 4,-1.1 1,-0.2 3,-0.8 0.954 113.2 49.5 -61.4 -48.8 17.8 7.2 22.7 133 135 A A H >X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.3 3,-0.6 0.923 107.1 55.8 -55.2 -44.4 20.2 4.5 21.7 134 136 A M H 3X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.3 0.718 93.9 65.9 -67.8 -24.6 17.3 2.0 21.3 135 137 A I H << S+ 0 0 4 -4,-1.2 4,-0.4 -3,-0.8 5,-0.3 0.944 114.2 34.0 -59.0 -44.6 15.4 4.2 18.8 136 138 A F H XX>S+ 0 0 2 -4,-1.1 5,-1.1 -3,-0.6 4,-0.9 0.911 120.2 48.1 -69.0 -55.7 18.3 3.6 16.5 137 139 A V H 3<>S+ 0 0 0 -4,-2.8 5,-3.3 1,-0.2 4,-0.4 0.928 112.0 50.4 -58.1 -41.4 19.2 0.1 17.5 138 140 A G T 3<5S+ 0 0 4 -4,-2.6 -1,-0.2 3,-0.2 -2,-0.2 0.648 122.9 29.1 -75.9 -10.4 15.6 -1.1 17.3 139 141 A T T <>>S+ 0 0 0 -3,-0.8 5,-2.1 -4,-0.4 4,-1.3 0.737 127.8 30.3-110.1 -74.3 15.0 0.3 13.9 140 142 A M T <5S+ 0 0 8 -4,-0.9 -3,-0.2 -5,-0.3 -2,-0.1 0.872 133.7 25.8 -54.1 -47.0 18.2 0.4 11.8 141 143 A A T > + 0 0 12 -2,-0.3 4,-2.7 265,-0.1 5,-0.2 0.056 40.0 131.9-135.4 29.9 15.6 -17.0 6.2 150 152 A E H > S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.780 71.0 51.5 -60.3 -34.7 18.1 -19.9 6.7 151 153 A I H > S+ 0 0 40 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.952 114.8 43.8 -67.2 -45.0 15.7 -22.2 8.6 152 154 A D H > S+ 0 0 80 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.893 110.7 56.0 -62.2 -39.4 13.1 -21.8 5.8 153 155 A N H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.883 107.1 49.3 -58.9 -43.6 15.9 -22.2 3.2 154 156 A L H X S+ 0 0 51 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.890 109.7 51.6 -65.4 -38.1 16.8 -25.6 4.7 155 157 A A H X S+ 0 0 42 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.901 110.7 48.2 -65.9 -39.4 13.2 -26.6 4.6 156 158 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.946 111.6 49.6 -63.7 -45.0 13.0 -25.7 0.9 157 159 A L H X S+ 0 0 2 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.909 110.5 50.4 -59.4 -43.8 16.2 -27.6 0.2 158 160 A T H X S+ 0 0 71 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.912 111.9 47.7 -61.2 -44.6 14.8 -30.6 2.0 159 161 A A H X S+ 0 0 18 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.891 111.1 51.2 -66.0 -37.3 11.6 -30.5 0.0 160 162 A L H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.3 0.876 110.1 49.0 -66.0 -40.8 13.5 -30.1 -3.2 161 163 A K H X S+ 0 0 59 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.881 109.9 52.2 -66.3 -34.5 15.7 -33.1 -2.4 162 164 A D H < S+ 0 0 137 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.808 118.1 38.0 -71.2 -29.0 12.5 -35.1 -1.6 163 165 A K H < S+ 0 0 112 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.877 133.8 19.1 -84.3 -44.4 11.0 -34.2 -5.0 164 166 A Y H < S- 0 0 42 -4,-3.0 4,-0.4 1,-0.3 -3,-0.2 0.479 108.4-103.0-107.0 -8.2 14.0 -34.3 -7.2 165 167 A G X - 0 0 36 -4,-2.1 4,-2.6 -5,-0.3 -1,-0.3 -0.161 47.5 -68.1 95.2 166.3 16.6 -36.4 -5.4 166 168 A V H > S+ 0 0 107 2,-0.2 4,-1.9 3,-0.2 5,-0.2 0.943 129.7 36.8 -60.3 -53.1 19.7 -35.2 -3.6 167 169 A S H > S+ 0 0 101 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.961 121.7 42.5 -69.2 -48.8 21.8 -33.9 -6.5 168 170 A Q H > S+ 0 0 77 -4,-0.4 4,-2.7 1,-0.2 -2,-0.2 0.864 112.6 55.4 -67.3 -35.3 19.0 -32.4 -8.6 169 171 A G H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.908 109.0 46.4 -65.6 -40.7 17.4 -31.0 -5.5 170 172 A M H X S+ 0 0 16 -4,-1.9 4,-2.2 -5,-0.3 -2,-0.2 0.914 113.6 50.0 -65.0 -42.1 20.6 -29.1 -4.5 171 173 A A H X S+ 0 0 38 -4,-2.3 4,-0.9 2,-0.2 447,-0.3 0.913 109.5 50.0 -66.9 -35.3 20.9 -27.9 -8.2 172 174 A V H >X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 3,-0.7 0.914 108.4 53.8 -69.3 -37.7 17.3 -26.7 -8.2 173 175 A F H 3X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.3 -2,-0.2 0.926 107.6 50.8 -59.4 -40.7 18.0 -24.8 -5.0 174 176 A N H 3< S+ 0 0 36 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.722 110.3 50.6 -71.1 -17.0 20.9 -23.2 -6.8 175 177 A Q H << S+ 0 0 2 -4,-0.9 3,-0.3 -3,-0.7 -1,-0.2 0.785 119.4 34.1 -84.0 -34.1 18.6 -22.3 -9.6 176 178 A L H < S+ 0 0 0 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.742 135.0 23.6 -91.5 -33.9 15.9 -20.6 -7.4 177 179 A K S < S- 0 0 5 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.1 -0.556 83.3-173.5-133.9 59.8 18.3 -19.2 -4.7 178 180 A W - 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