==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC RESISTANCE 07-JUN-00 1E3A . COMPND 2 MOLECULE: PENICILLIN AMIDASE ALPHA SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR L.HEWITT,V.KASCHE,K.LUMMER,R.J.LEWIS,G.N.MURSHUDOV, . 818 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28837.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 531 64.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 129 15.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 . 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 . 36 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 99 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 214 26.2 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 3 3 1 2 1 0 3 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 6 5 3 3 2 3 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 83 0, 0.0 3,-0.6 0, 0.0 19,-0.3 0.000 360.0 360.0 360.0 153.1 -13.0 22.0 31.0 2 4 A S T 3 + 0 0 84 1,-0.2 18,-0.3 17,-0.1 19,-0.1 0.910 360.0 41.7 -60.0 -38.8 -14.1 23.1 27.5 3 5 A S T 3 S+ 0 0 31 16,-0.1 814,-2.6 813,-0.1 2,-0.3 0.586 96.1 105.2 -84.5 -8.9 -10.6 24.6 27.1 4 6 A E E < -A 816 0A 66 -3,-0.6 2,-0.5 812,-0.2 16,-0.4 -0.560 43.0-177.6 -87.9 133.8 -8.8 21.7 28.7 5 7 A I E -A 815 0A 0 810,-2.7 810,-3.3 -2,-0.3 2,-0.5 -0.995 9.2-161.7-127.1 124.0 -6.8 19.1 26.7 6 8 A K E -AB 814 18A 60 12,-2.7 12,-2.8 -2,-0.5 2,-0.5 -0.919 2.0-165.9-110.9 130.7 -5.2 16.2 28.6 7 9 A I E -AB 813 17A 2 806,-3.0 806,-2.2 -2,-0.5 2,-0.5 -0.971 6.0-176.8-116.7 118.1 -2.4 14.3 27.0 8 10 A V E -AB 812 16A 0 8,-2.6 8,-2.2 -2,-0.5 2,-0.4 -0.983 8.5-159.3-114.1 127.3 -1.4 10.9 28.6 9 11 A R E -AB 811 15A 27 802,-2.5 801,-3.4 -2,-0.5 802,-1.6 -0.901 10.5-144.2-106.8 138.2 1.5 8.9 27.2 10 12 A D > - 0 0 0 4,-2.1 3,-1.5 -2,-0.4 799,-0.2 0.044 41.1 -77.2 -82.8-172.8 1.9 5.2 27.9 11 13 A E T 3 S+ 0 0 96 797,-0.4 798,-0.1 1,-0.3 -1,-0.1 0.591 133.6 47.4 -69.5 -14.4 5.0 3.1 28.4 12 14 A Y T 3 S- 0 0 67 2,-0.1 757,-0.5 756,-0.0 -1,-0.3 0.270 122.6-106.2-103.7 13.7 5.9 3.0 24.7 13 15 A G < + 0 0 2 -3,-1.5 -2,-0.1 1,-0.3 769,-0.1 0.598 66.7 155.1 75.3 10.5 5.3 6.8 24.5 14 16 A M - 0 0 0 1,-0.1 -4,-2.1 283,-0.1 -1,-0.3 -0.583 38.1-130.7 -76.5 123.1 1.9 6.4 22.7 15 17 A P E -B 9 0A 0 0, 0.0 283,-2.4 0, 0.0 2,-0.4 -0.512 17.7-165.2 -76.7 142.7 -0.3 9.5 23.3 16 18 A H E -Bc 8 298A 0 -8,-2.2 -8,-2.6 -2,-0.2 2,-0.5 -0.998 14.3-150.4-125.5 122.5 -3.9 9.4 24.4 17 19 A I E -Bc 7 299A 0 281,-2.5 283,-2.4 -2,-0.4 2,-0.5 -0.879 9.8-169.0-103.4 130.8 -5.8 12.7 23.9 18 20 A Y E +Bc 6 300A 24 -12,-2.8 -12,-2.7 -2,-0.5 2,-0.3 -0.982 25.9 142.2-117.8 115.2 -8.7 13.7 26.2 19 21 A A - 0 0 2 281,-1.5 283,-0.4 -2,-0.5 -14,-0.1 -0.948 47.1-131.9-148.2 167.9 -10.8 16.7 25.1 20 22 A N S S+ 0 0 100 -16,-0.4 2,-0.3 -18,-0.3 281,-0.1 0.389 82.5 29.8-105.6 -10.8 -14.4 17.8 25.0 21 23 A D S > S- 0 0 58 -19,-0.1 4,-2.4 1,-0.1 5,-0.2 -0.953 84.5-100.7-142.3 169.8 -15.0 19.1 21.5 22 24 A T H > S+ 0 0 10 -2,-0.3 4,-2.5 2,-0.2 5,-0.3 0.918 116.7 48.8 -57.1 -52.2 -13.7 18.3 18.0 23 25 A W H > S+ 0 0 10 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.936 114.2 46.5 -58.3 -42.4 -11.3 21.2 17.6 24 26 A H H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.886 111.1 52.0 -67.0 -41.9 -9.7 20.6 21.0 25 27 A L H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.944 114.2 41.5 -59.4 -52.0 -9.4 16.8 20.4 26 28 A F H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.813 109.5 59.5 -70.7 -26.8 -7.6 17.2 17.0 27 29 A Y H X S+ 0 0 24 -4,-2.1 4,-2.1 -5,-0.3 -1,-0.2 0.929 105.7 49.4 -62.7 -43.6 -5.5 20.1 18.4 28 30 A G H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.929 111.2 50.1 -60.9 -41.7 -4.2 17.6 21.0 29 31 A Y H X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 5,-0.2 0.965 111.1 47.0 -62.4 -49.1 -3.5 15.1 18.2 30 32 A G H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.870 110.8 54.0 -59.3 -36.3 -1.6 17.6 16.1 31 33 A Y H X S+ 0 0 2 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.942 109.9 45.1 -64.5 -47.7 0.4 18.8 19.1 32 34 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.866 111.6 53.4 -69.0 -31.6 1.6 15.3 20.0 33 35 A V H X S+ 0 0 0 -4,-2.3 4,-3.4 2,-0.2 -2,-0.2 0.932 108.4 49.6 -64.3 -43.2 2.4 14.6 16.3 34 36 A A H X S+ 0 0 2 -4,-2.3 4,-0.6 -5,-0.2 -1,-0.2 0.846 112.1 49.6 -65.0 -29.8 4.6 17.8 16.2 35 37 A Q H < S+ 0 0 30 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.925 122.9 30.2 -71.9 -44.4 6.3 16.6 19.4 36 38 A D H < S+ 0 0 10 -4,-2.5 735,-2.8 1,-0.1 736,-0.3 0.771 135.4 15.4 -81.5 -40.3 7.0 13.1 18.0 37 39 A R H X + 0 0 5 -4,-3.4 4,-2.9 -5,-0.2 5,-0.3 -0.039 69.9 135.9-137.7 32.2 7.4 13.4 14.3 38 40 A L H X S+ 0 0 3 -4,-0.6 4,-2.7 2,-0.2 5,-0.2 0.918 80.4 44.1 -57.2 -42.3 7.9 17.0 13.3 39 41 A F H > S+ 0 0 7 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.944 115.4 48.4 -70.8 -43.5 10.8 16.4 10.8 40 42 A Q H > S+ 0 0 4 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.895 114.5 46.7 -57.4 -41.4 9.0 13.4 9.2 41 43 A M H X S+ 0 0 2 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.876 110.4 52.3 -72.6 -38.6 5.8 15.5 8.9 42 44 A E H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.3 -2,-0.2 0.927 113.2 44.4 -60.7 -45.3 7.6 18.5 7.5 43 45 A M H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.854 112.1 52.2 -72.3 -30.4 9.2 16.3 4.8 44 46 A A H X S+ 0 0 0 -4,-1.9 4,-2.8 -5,-0.2 -1,-0.2 0.889 108.9 51.6 -68.4 -39.9 5.9 14.5 4.1 45 47 A R H X S+ 0 0 21 -4,-2.6 4,-1.2 2,-0.2 -2,-0.2 0.965 112.4 44.7 -57.9 -48.6 4.3 17.9 3.7 46 48 A R H X>S+ 0 0 15 -4,-2.5 5,-2.3 1,-0.2 4,-1.4 0.901 113.8 51.3 -65.6 -34.7 7.1 18.9 1.2 47 49 A S H <5S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.919 111.1 46.7 -66.0 -43.9 6.7 15.5 -0.5 48 50 A T H <5S+ 0 0 2 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.595 121.2 37.1 -74.2 -18.9 3.0 15.8 -0.9 49 51 A Q H <5S- 0 0 31 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.463 108.5-115.3-113.5 -1.9 3.1 19.4 -2.2 50 52 A G T <5S+ 0 0 0 -4,-1.4 -3,-0.2 -5,-0.2 -4,-0.1 0.929 76.8 124.0 68.4 50.5 6.3 19.2 -4.3 51 53 A T < + 0 0 24 -5,-2.3 4,-0.4 -6,-0.1 -4,-0.2 -0.034 32.0 108.2-127.7 28.6 8.3 21.6 -2.3 52 54 A V S >> S+ 0 0 0 -6,-0.5 4,-2.6 8,-0.2 3,-1.6 0.907 71.0 60.1 -73.0 -43.2 11.3 19.4 -1.6 53 55 A A H 3> S+ 0 0 0 7,-0.5 318,-3.0 1,-0.3 4,-2.2 0.786 90.4 72.7 -58.0 -26.4 13.8 21.1 -3.9 54 56 A E H 34 S+ 0 0 69 316,-0.3 -1,-0.3 1,-0.2 -2,-0.2 0.792 117.5 17.1 -58.2 -33.2 13.3 24.3 -1.9 55 57 A V H <4 S+ 0 0 17 -3,-1.6 -2,-0.2 -4,-0.4 -1,-0.2 0.676 134.3 40.3-113.5 -24.7 15.3 22.8 1.0 56 58 A L H < S- 0 0 39 -4,-2.6 3,-0.3 1,-0.2 -3,-0.2 0.506 98.0-136.2-105.5 -11.4 17.1 19.9 -0.6 57 59 A G >< - 0 0 8 -4,-2.2 3,-2.1 -5,-0.3 -1,-0.2 -0.287 46.9 -17.8 99.4-170.1 18.2 21.3 -4.0 58 60 A K G > S+ 0 0 154 313,-0.5 3,-1.5 1,-0.3 4,-0.4 0.679 114.3 70.9 -53.3 -29.2 18.4 20.4 -7.6 59 61 A D G 3 S+ 0 0 78 -3,-0.3 -1,-0.3 1,-0.3 4,-0.3 0.607 101.8 47.6 -66.4 -14.2 18.1 16.6 -7.3 60 62 A F G <> S+ 0 0 23 -3,-2.1 4,-2.5 2,-0.1 -7,-0.5 0.272 81.1 96.9-111.4 10.9 14.4 17.0 -6.3 61 63 A V H <> S+ 0 0 11 -3,-1.5 4,-2.3 2,-0.2 5,-0.2 0.952 88.0 44.0 -66.3 -47.3 13.3 19.5 -9.1 62 64 A K H > S+ 0 0 114 -4,-0.4 4,-2.6 1,-0.2 5,-0.2 0.947 113.7 52.6 -62.8 -42.0 11.8 16.8 -11.3 63 65 A F H > S+ 0 0 5 -4,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.917 109.2 49.0 -56.0 -48.7 10.2 15.1 -8.3 64 66 A D H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.886 111.7 48.9 -61.7 -42.9 8.6 18.4 -7.3 65 67 A K H X S+ 0 0 29 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.917 110.0 51.7 -63.0 -42.7 7.2 19.0 -10.8 66 68 A D H X S+ 0 0 53 -4,-2.6 4,-0.8 2,-0.2 -2,-0.2 0.907 110.3 48.6 -62.6 -40.5 5.8 15.5 -11.0 67 69 A I H >< S+ 0 0 15 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.969 114.1 45.7 -63.8 -48.4 4.0 15.9 -7.6 68 70 A R H >< S+ 0 0 16 -4,-2.4 3,-1.2 1,-0.3 -2,-0.2 0.886 109.8 54.4 -66.6 -36.1 2.5 19.2 -8.7 69 71 A R H 3< S+ 0 0 63 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.632 101.8 61.7 -66.2 -17.2 1.5 17.9 -12.2 70 72 A N T << S+ 0 0 26 -3,-1.2 2,-0.3 -4,-0.8 -1,-0.2 0.296 107.3 32.3 -99.0 11.1 -0.4 15.1 -10.5 71 73 A Y < - 0 0 12 -3,-1.2 67,-0.0 -4,-0.1 315,-0.0 -0.965 64.6-130.4-155.7 173.9 -3.0 17.1 -8.6 72 74 A W >> - 0 0 25 -2,-0.3 3,-1.4 1,-0.1 4,-1.2 -0.855 17.4-167.9-134.0 91.4 -5.0 20.3 -8.6 73 75 A P H 3> S+ 0 0 13 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.833 83.6 61.5 -53.9 -41.0 -4.7 22.2 -5.3 74 76 A D H 3> S+ 0 0 104 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.830 102.5 53.7 -58.8 -30.3 -7.5 24.6 -5.9 75 77 A A H <> S+ 0 0 29 -3,-1.4 4,-1.8 2,-0.2 -1,-0.2 0.896 108.6 48.5 -70.4 -36.8 -9.9 21.6 -6.1 76 78 A I H X S+ 0 0 3 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.939 111.0 51.0 -66.7 -42.3 -8.7 20.4 -2.7 77 79 A R H X S+ 0 0 132 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.904 107.6 52.8 -63.0 -37.7 -9.1 23.9 -1.3 78 80 A A H X S+ 0 0 63 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.872 107.2 52.5 -67.7 -34.2 -12.7 24.1 -2.6 79 81 A Q H < S+ 0 0 26 -4,-1.8 3,-0.4 2,-0.2 4,-0.3 0.930 112.0 45.8 -62.6 -45.2 -13.4 20.7 -0.9 80 82 A I H >< S+ 0 0 16 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.928 109.0 55.3 -66.7 -36.3 -12.1 22.3 2.4 81 83 A A H 3< S+ 0 0 87 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.774 104.9 54.8 -67.3 -25.6 -14.1 25.4 1.8 82 84 A A T 3< S+ 0 0 84 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.425 83.1 117.3 -83.9 -9.5 -17.3 23.4 1.6 83 85 A L < - 0 0 33 -3,-1.6 -3,-0.0 -4,-0.3 -4,-0.0 -0.384 68.1-116.6 -64.7 143.3 -16.9 21.6 4.9 84 86 A S > - 0 0 55 1,-0.1 4,-2.8 -2,-0.1 5,-0.2 -0.330 37.3-100.2 -66.0 163.5 -19.4 22.0 7.7 85 87 A P H > S+ 0 0 107 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.854 123.5 52.6 -51.8 -41.3 -18.0 23.7 10.9 86 88 A E H > S+ 0 0 106 2,-0.2 4,-0.5 1,-0.2 -3,-0.0 0.900 111.9 43.8 -68.0 -41.6 -17.7 20.2 12.5 87 89 A D H >> S+ 0 0 37 -3,-0.2 3,-1.3 1,-0.2 4,-1.0 0.912 111.8 53.3 -70.2 -41.1 -15.7 18.7 9.7 88 90 A M H 3X S+ 0 0 49 -4,-2.8 4,-3.0 1,-0.3 5,-0.3 0.865 99.2 65.8 -60.3 -33.9 -13.5 21.8 9.3 89 91 A S H 3X S+ 0 0 7 -4,-1.8 4,-1.7 -5,-0.2 5,-0.3 0.726 95.0 57.2 -60.5 -28.8 -12.7 21.6 13.1 90 92 A I H X S+ 0 0 91 -4,-1.6 4,-1.7 -5,-0.2 3,-0.6 0.923 110.8 51.7 -61.8 -42.3 7.3 26.5 21.2 105 107 A V H 3< S+ 0 0 0 -4,-2.6 7,-0.3 1,-0.2 -2,-0.2 0.896 109.9 46.4 -58.3 -46.6 10.1 24.9 19.1 106 108 A N H 3< S+ 0 0 64 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.636 111.5 53.9 -78.6 -8.1 11.1 28.0 17.2 107 109 A T H << S+ 0 0 102 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.759 125.5 21.8 -92.6 -29.7 11.1 30.0 20.6 108 110 A N S >X S+ 0 0 75 -4,-1.7 4,-2.1 -5,-0.2 3,-1.3 -0.461 73.2 153.4-136.6 66.0 13.5 27.5 22.2 109 111 A P H 3> + 0 0 47 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.787 59.8 78.2 -69.8 -26.3 15.2 25.8 19.4 110 112 A E H 34 S+ 0 0 117 1,-0.2 666,-0.2 2,-0.2 -4,-0.1 0.750 117.7 10.7 -56.6 -29.2 18.3 25.0 21.4 111 113 A T H <4 S+ 0 0 85 -3,-1.3 -1,-0.2 -6,-0.2 665,-0.1 0.576 133.7 44.3-119.7 -23.8 16.5 22.1 23.1 112 114 A L H < S+ 0 0 44 -4,-2.1 -2,-0.2 -7,-0.3 -7,-0.1 0.601 80.5 99.5-103.3 -12.2 13.3 21.6 21.1 113 115 A L S < S- 0 0 3 -4,-1.6 5,-0.1 -5,-0.2 -11,-0.0 -0.681 82.0-112.9 -79.0 120.6 14.2 21.8 17.4 114 116 A P >> - 0 0 7 0, 0.0 3,-1.9 0, 0.0 4,-0.8 -0.192 24.9-122.6 -47.1 135.6 14.6 18.3 15.9 115 117 A K H >> S+ 0 0 61 658,-3.0 4,-2.2 1,-0.3 3,-0.7 0.832 106.7 67.6 -50.6 -39.0 18.3 17.8 15.1 116 118 A Q H 3> S+ 0 0 7 1,-0.2 4,-2.9 2,-0.2 -1,-0.3 0.793 90.3 62.4 -57.7 -33.6 17.5 17.1 11.4 117 119 A F H <>>S+ 0 0 0 -3,-1.9 5,-1.9 2,-0.2 4,-0.7 0.921 107.8 44.4 -59.1 -39.6 16.3 20.7 10.9 118 120 A N H X<5S+ 0 0 91 -4,-0.8 3,-0.9 -3,-0.7 -2,-0.2 0.961 113.5 50.3 -67.1 -44.5 19.9 21.8 11.7 119 121 A T H 3<5S+ 0 0 79 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.915 117.0 39.9 -60.3 -39.1 21.4 19.0 9.6 120 122 A F H 3<5S- 0 0 51 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.461 111.8-120.7 -94.1 -2.1 19.2 20.0 6.6 121 123 A G T <<5S+ 0 0 51 -3,-0.9 2,-0.3 -4,-0.7 -3,-0.2 0.800 71.7 87.5 71.2 40.1 19.6 23.7 7.1 122 124 A F < - 0 0 29 -5,-1.9 -1,-0.2 -6,-0.1 -2,-0.1 -0.929 60.5-127.0-157.5 168.2 16.1 25.0 7.6 123 125 A T - 0 0 76 -2,-0.3 2,-0.1 -3,-0.1 -17,-0.0 -0.951 32.7 -99.4-121.9 152.1 13.4 25.6 10.2 124 126 A P - 0 0 2 0, 0.0 2,-0.3 0, 0.0 -18,-0.0 -0.398 31.4-156.8 -73.4 138.2 9.8 24.6 10.4 125 127 A K - 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0 0 37 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.3 -0.076 51.3 -66.2 95.1 169.3 -0.9 -8.7 -36.7 166 168 A V H > S+ 0 0 102 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.884 128.0 36.6 -66.8 -54.6 -3.9 -6.9 -35.3 167 169 A S H > S+ 0 0 100 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.885 121.3 44.9 -68.8 -40.4 -6.3 -9.7 -34.0 168 170 A Q H > S+ 0 0 61 -4,-0.4 4,-2.8 2,-0.2 5,-0.2 0.856 110.1 55.9 -71.5 -34.4 -3.6 -11.9 -32.7 169 171 A G H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.941 111.0 45.0 -59.0 -49.5 -1.8 -8.9 -31.1 170 172 A M H X S+ 0 0 34 -4,-2.0 4,-2.0 -5,-0.2 -2,-0.2 0.874 112.2 51.8 -60.4 -40.9 -5.0 -8.1 -29.2 171 173 A A H X S+ 0 0 30 -4,-2.1 4,-1.2 2,-0.2 501,-0.3 0.908 110.4 47.9 -66.4 -37.0 -5.5 -11.8 -28.3 172 174 A V H X S+ 0 0 1 -4,-2.8 4,-2.0 2,-0.2 3,-0.4 0.932 108.0 55.9 -70.8 -37.4 -2.0 -12.0 -26.9 173 175 A F H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.925 106.8 50.4 -54.7 -42.8 -2.7 -8.8 -25.0 174 176 A N H < S+ 0 0 15 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.792 109.0 51.9 -67.7 -28.8 -5.7 -10.6 -23.4 175 177 A Q H < S+ 0 0 1 -4,-1.2 3,-0.3 -3,-0.4 -1,-0.2 0.816 118.3 35.8 -73.7 -34.7 -3.5 -13.5 -22.5 176 178 A L H < S+ 0 0 1 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.708 133.4 24.9 -88.0 -36.1 -0.9 -11.3 -20.7 177 179 A K S < S- 0 0 3 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.1 -0.659 83.0-171.1-133.2 66.3 -3.3 -8.7 -19.3 178 180 A W - 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0 0 33 -2,-0.5 3,-1.5 1,-0.1 4,-1.2 -0.283 17.0-119.1 -62.6 151.6 -16.6 -16.8 -1.7 190 192 A V T 34 S+ 0 0 85 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.863 112.6 66.3 -66.0 -26.8 -18.6 -17.4 -4.9 191 193 A Q T 34 S+ 0 0 134 1,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.839 102.6 48.5 -61.2 -30.0 -21.4 -18.9 -2.7 192 194 A E T <4 S- 0 0 56 -3,-1.5 2,-0.3 1,-0.3 -1,-0.2 0.901 125.4 -49.1 -73.7 -52.2 -21.9 -15.4 -1.2 193 195 A S < - 0 0 34 -4,-1.2 315,-0.6 -5,-0.1 2,-0.3 -0.970 41.7-136.1-170.9 173.5 -22.1 -13.3 -4.3 194 196 A N B -k 508 0C 77 -2,-0.3 315,-0.2 313,-0.1 -5,-0.0 -0.962 39.7 -92.5-144.1 156.7 -20.5 -12.4 -7.6 195 197 A Y - 0 0 8 313,-3.1 292,-0.1 -2,-0.3 293,-0.1 -0.579 32.5-147.7 -74.1 125.9 -19.9 -9.0 -9.3 196 198 A P S S+ 0 0 79 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 0.749 75.3 84.5 -71.6 -24.8 -22.9 -8.2 -11.5 197 199 A L S S- 0 0 62 290,-0.1 2,-0.9 1,-0.0 -2,-0.1 -0.679 70.5-153.0 -82.4 112.4 -21.0 -6.3 -14.2 198 200 A K - 0 0 105 -2,-0.7 2,-0.4 312,-0.0 312,-0.1 -0.773 10.2-168.1 -96.6 107.0 -19.6 -8.9 -16.7 199 201 A F + 0 0 41 -2,-0.9 2,-0.3 310,-0.4 -19,-0.1 -0.800 19.0 154.7 -90.9 131.0 -16.5 -7.7 -18.4 200 202 A N >> - 0 0 69 -2,-0.4 4,-0.6 1,-0.1 3,-0.6 -0.989 53.0-107.3-151.7 167.6 -15.3 -9.7 -21.4 201 203 A Q G >4 S+ 0 0 103 -2,-0.3 3,-0.8 1,-0.2 -1,-0.1 0.878 103.6 69.4 -61.3 -46.0 -13.3 -9.5 -24.7 202 204 A Q G 34 S+ 0 0 165 1,-0.2 -1,-0.2 -3,-0.0 -3,-0.0 0.791 99.7 42.2 -44.0 -49.2 -16.3 -9.8 -27.0 203 205 A N G <4 S+ 0 0 75 -3,-0.6 -1,-0.2 262,-0.1 -2,-0.1 0.667 78.5 124.1 -85.0 -17.6 -17.9 -6.4 -26.4 204 206 A S << + 0 0 41 -3,-0.8 261,-0.2 -4,-0.6 260,-0.1 -0.091 22.4 164.7 -50.3 132.2 -14.9 -4.0 -26.3 205 207 A Q + 0 0 105 259,-3.1 4,-0.3 2,-0.1 260,-0.2 0.602 62.1 67.2-118.8 -23.8 -15.2 -1.2 -28.8 206 208 A T S >> S+ 0 0 0 258,-1.6 3,-1.2 1,-0.2 4,-0.6 0.797 84.8 66.5 -79.3 -25.0 -12.5 1.3 -27.6 207 209 A A G >4 S+ 0 0 9 1,-0.3 3,-0.8 2,-0.2 -1,-0.2 0.891 101.6 53.1 -64.0 -35.0 -9.3 -0.7 -28.2 208 210 A A G 34 S+ 0 0 88 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.2 0.736 102.2 62.2 -69.3 -20.6 -10.0 -0.4 -32.0 209 211 A L G <4 S+ 0 0 88 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.620 83.6 91.6 -86.9 -16.5 -10.4 3.4 -31.8 210 212 A L S << S- 0 0 31 -3,-0.8 3,-0.1 -4,-0.6 261,-0.0 -0.450 76.4-103.7 -89.8 158.7 -7.0 4.6 -30.6 211 213 A P - 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