==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 07-DEC-10 3PVZ . COMPND 2 MOLECULE: UDP-N-ACETYLGLUCOSAMINE 4,6-DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO FISCHERI; . AUTHOR J.OSIPIUK,N.MARSHALL,C.TESAR,L.PEARSON,K.BUCK,A.JOACHIMIAK,M . 1414 13 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57675.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1002 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 163 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 3.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.2 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 . 67 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 120 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 527 37.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 39 2.8 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 3 0 0 1 0 4 4 15 4 1 6 2 7 5 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 6 0 15 11 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 . 0 3 3 3 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 ANTIPARALLEL BRIDGES PER LADDER . 5 3 0 0 0 0 1 3 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 3 A S > 0 0 111 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -52.0 1.4 57.2 110.2 2 4 A I H > + 0 0 57 2,-0.2 4,-1.8 1,-0.2 6,-0.1 0.934 360.0 55.5 -56.4 -44.5 3.5 60.2 109.4 3 5 A L H >4>S+ 0 0 30 1,-0.2 5,-1.8 2,-0.2 3,-0.6 0.947 104.4 49.2 -53.0 -55.6 0.1 61.9 108.9 4 6 A S H >45S+ 0 0 60 1,-0.2 3,-1.4 3,-0.2 -1,-0.2 0.899 109.0 55.8 -54.8 -37.5 -1.2 61.0 112.3 5 7 A L H 3<5S+ 0 0 6 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.862 105.7 50.3 -62.8 -34.7 2.1 62.4 113.7 6 8 A I T <<5S- 0 0 4 -4,-1.8 255,-0.4 -3,-0.6 -1,-0.3 0.028 122.0-103.8 -98.3 30.2 1.6 65.8 112.1 7 9 A G T < 5S+ 0 0 36 -3,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.771 87.6 101.7 64.9 31.6 -1.9 66.1 113.4 8 10 A R < - 0 0 14 -5,-1.8 -1,-0.2 -6,-0.1 -2,-0.1 -0.870 50.8-163.2-137.5 167.8 -3.8 65.3 110.2 9 11 A D S S+ 0 0 152 -2,-0.3 2,-0.3 1,-0.2 -5,-0.1 0.466 70.7 56.6-132.1 -8.2 -5.6 62.2 108.8 10 12 A T S S- 0 0 78 -7,-0.1 -1,-0.2 1,-0.0 249,-0.0 -0.941 82.9-102.2-133.6 147.0 -5.8 63.0 105.1 11 13 A E - 0 0 66 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 -0.156 27.6-130.5 -59.4 153.7 -3.4 63.8 102.2 12 14 A L S S+ 0 0 16 1,-0.1 3,-0.2 2,-0.1 4,-0.1 0.850 98.0 32.7 -72.1 -41.5 -3.1 67.4 101.0 13 15 A F S > S+ 0 0 2 1,-0.2 4,-3.2 2,-0.1 5,-0.4 0.140 72.0 124.5-113.1 19.0 -3.5 67.1 97.3 14 16 A H H > S+ 0 0 98 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.866 80.5 46.6 -47.5 -40.4 -5.9 64.1 96.9 15 17 A Q H > S+ 0 0 94 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.938 116.0 41.8 -71.3 -47.3 -8.3 66.2 94.8 16 18 A D H > S+ 0 0 7 2,-0.2 4,-1.1 1,-0.2 -2,-0.2 0.900 117.4 47.7 -68.1 -40.2 -5.7 67.8 92.5 17 19 A I H >X S+ 0 0 10 -4,-3.2 4,-0.7 2,-0.2 3,-0.6 0.952 114.7 45.2 -64.0 -51.3 -3.8 64.6 92.0 18 20 A N H >< S+ 0 0 90 -4,-2.1 3,-0.8 -5,-0.4 4,-0.4 0.912 111.9 52.6 -59.6 -43.0 -7.0 62.5 91.4 19 21 A A H 3< S+ 0 0 79 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.751 120.7 32.7 -62.8 -25.6 -8.4 65.2 89.0 20 22 A N H S+ 0 0 145 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.912 114.3 43.0 -66.3 -42.9 -5.0 60.5 83.8 23 25 A E H > S+ 0 0 106 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.885 111.3 55.4 -72.3 -36.1 -3.0 63.4 82.2 24 26 A L H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.3 0.934 110.2 46.5 -56.4 -44.8 -0.1 62.8 84.6 25 27 A Q H X S+ 0 0 57 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.870 111.1 51.1 -70.0 -38.5 0.0 59.2 83.4 26 28 A S H X S+ 0 0 24 -4,-2.0 4,-0.7 -5,-0.2 -1,-0.2 0.941 114.9 43.3 -60.0 -48.8 -0.2 60.1 79.8 27 29 A V H >< S+ 0 0 23 -4,-2.6 3,-1.3 1,-0.2 -2,-0.2 0.959 114.7 46.9 -66.2 -49.1 2.7 62.7 80.1 28 30 A V H >< S+ 0 0 0 -4,-2.9 3,-1.5 1,-0.3 28,-1.3 0.878 106.8 58.3 -62.2 -41.4 5.0 60.5 82.2 29 31 A S H 3< S+ 0 0 33 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.705 114.8 37.0 -63.7 -22.0 4.6 57.5 80.0 30 32 A Q T << S+ 0 0 42 -3,-1.3 2,-0.3 -4,-0.7 -1,-0.3 0.144 107.1 83.8-112.8 18.5 5.8 59.5 76.9 31 33 A S < - 0 0 5 -3,-1.5 26,-1.4 -4,-0.1 25,-1.3 -0.877 65.0-133.5-130.0 156.4 8.5 61.6 78.6 32 34 A R E -a 57 0A 21 -2,-0.3 78,-2.4 24,-0.2 77,-2.3 -0.920 25.2-162.6-103.2 133.4 12.1 61.4 79.7 33 35 A F E -ab 58 110A 0 24,-2.7 26,-2.9 -2,-0.5 2,-0.4 -0.944 16.3-169.7-126.6 139.7 13.2 62.6 83.2 34 36 A L E -ab 59 111A 2 76,-2.4 78,-2.9 -2,-0.4 2,-0.6 -0.988 11.6-166.8-119.1 125.0 16.4 63.6 84.8 35 37 A V E > -ab 60 112A 0 24,-2.8 26,-2.7 -2,-0.4 3,-0.8 -0.937 3.2-162.6-118.6 113.7 16.3 64.0 88.7 36 38 A L E 3 S+ab 61 113A 0 76,-3.4 78,-3.1 -2,-0.6 26,-0.2 -0.713 81.3 17.8 -92.7 141.3 19.2 65.7 90.2 37 39 A G T > S+ 0 0 4 24,-2.2 3,-1.7 -2,-0.4 6,-0.4 0.787 84.2 152.0 62.9 31.1 19.6 65.3 94.0 38 40 A G T < + 0 0 0 23,-1.3 9,-0.2 -3,-0.8 24,-0.1 0.514 59.6 59.9 -76.0 -9.6 17.3 62.4 93.5 39 41 A A T 3 S+ 0 0 2 22,-0.3 -1,-0.3 4,-0.1 23,-0.1 0.385 90.6 95.0 -88.3 0.1 18.6 60.4 96.4 40 42 A G S <> S- 0 0 22 -3,-1.7 4,-3.1 1,-0.0 5,-0.3 -0.195 95.4 -91.2 -85.2-178.4 17.7 63.3 98.8 41 43 A S H > S+ 0 0 39 2,-0.2 4,-1.2 1,-0.2 5,-0.1 0.958 126.5 28.0 -66.4 -54.5 14.5 63.6 100.8 42 44 A I H > S+ 0 0 37 72,-0.2 4,-2.7 2,-0.2 5,-0.3 0.923 119.7 60.8 -70.8 -35.5 12.4 65.5 98.3 43 45 A G H > S+ 0 0 0 -6,-0.4 4,-2.1 71,-0.3 -2,-0.2 0.910 106.0 44.4 -52.3 -53.5 14.4 64.0 95.4 44 46 A Q H X S+ 0 0 26 -4,-3.1 4,-2.5 -7,-0.2 -1,-0.2 0.900 111.4 54.6 -61.4 -38.8 13.4 60.4 96.2 45 47 A A H X S+ 0 0 6 -4,-1.2 4,-2.3 -5,-0.3 -2,-0.2 0.925 111.6 42.1 -65.8 -42.0 9.8 61.4 96.7 46 48 A V H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.852 111.4 57.2 -75.4 -28.1 9.5 63.0 93.4 47 49 A T H X S+ 0 0 0 -4,-2.1 4,-3.2 -5,-0.3 -2,-0.2 0.927 108.8 46.6 -65.3 -41.4 11.4 60.1 91.8 48 50 A K H X S+ 0 0 51 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.950 107.9 56.0 -66.0 -45.9 8.9 57.6 93.2 49 51 A E H < S+ 0 0 3 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.863 114.5 40.5 -54.2 -34.3 6.0 59.8 92.0 50 52 A I H >< S+ 0 0 0 -4,-1.9 3,-1.8 2,-0.1 -2,-0.2 0.949 112.9 53.5 -76.6 -51.3 7.5 59.6 88.5 51 53 A F H >< S+ 0 0 2 -4,-3.2 3,-1.7 1,-0.3 -2,-0.2 0.853 103.2 55.4 -53.9 -42.7 8.5 55.9 88.6 52 54 A K T 3< S+ 0 0 80 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.1 0.639 101.9 59.6 -70.5 -14.9 5.0 54.6 89.7 53 55 A R T < S- 0 0 14 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.099 115.9-115.2-100.9 17.5 3.5 56.3 86.6 54 56 A N < - 0 0 73 -3,-1.7 -3,-0.1 1,-0.1 -2,-0.1 0.893 37.9-156.0 59.4 63.6 5.7 54.2 84.3 55 57 A P - 0 0 2 0, 0.0 29,-0.3 0, 0.0 -26,-0.3 -0.306 21.1-130.8 -74.4 155.7 8.0 56.8 82.6 56 58 A Q S S+ 0 0 33 -28,-1.3 29,-2.6 -25,-1.3 2,-0.3 0.897 94.9 6.1 -70.1 -37.9 9.8 56.3 79.3 57 59 A K E +ac 32 85A 15 -26,-1.4 -24,-2.7 -29,-0.3 2,-0.3 -0.989 64.2 174.9-153.0 128.5 13.1 57.4 80.8 58 60 A L E -ac 33 86A 0 27,-2.9 29,-2.1 -2,-0.3 2,-0.5 -0.877 4.2-179.8-144.1 110.0 14.1 58.2 84.4 59 61 A H E -ac 34 87A 2 -26,-2.9 -24,-2.8 -2,-0.3 2,-0.4 -0.938 9.5-160.8-113.8 126.6 17.7 59.0 85.3 60 62 A V E -ac 35 88A 0 27,-2.4 29,-2.3 -2,-0.5 2,-0.4 -0.928 7.6-173.9-109.9 131.8 18.6 59.7 89.0 61 63 A V E +ac 36 89A 0 -26,-2.7 -24,-2.2 -2,-0.4 -23,-1.3 -0.983 18.0 139.2-129.3 129.6 21.8 61.6 89.9 62 64 A D - 0 0 24 27,-1.7 30,-0.1 -2,-0.4 6,-0.1 -0.975 52.0-125.0-164.5 151.0 23.2 62.2 93.4 63 65 A I S S+ 0 0 36 -2,-0.3 2,-1.0 27,-0.2 3,-0.1 0.784 89.4 88.0 -75.5 -21.9 26.5 62.1 95.2 64 66 A S > + 0 0 27 1,-0.2 4,-1.6 27,-0.1 5,-0.1 -0.636 48.0 176.9 -83.0 104.7 25.2 59.8 97.9 65 67 A E H > S+ 0 0 15 -2,-1.0 4,-1.9 2,-0.2 -1,-0.2 0.866 83.1 56.3 -69.3 -36.3 25.7 56.1 96.6 66 68 A N H > S+ 0 0 30 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.924 108.9 42.8 -60.3 -49.6 24.4 54.9 100.0 67 69 A N H > S+ 0 0 34 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.846 109.9 58.9 -70.2 -28.9 21.0 56.8 99.8 68 70 A X H X S+ 0 0 5 -4,-1.6 4,-2.7 2,-0.2 5,-0.2 0.932 102.5 52.7 -60.8 -42.8 20.7 55.8 96.1 69 71 A V H X S+ 0 0 11 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.946 110.1 49.3 -58.2 -43.7 20.9 52.1 97.2 70 72 A E H X S+ 0 0 46 -4,-1.6 4,-2.6 1,-0.2 5,-0.2 0.903 108.6 52.4 -60.4 -40.1 18.1 52.9 99.6 71 73 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.929 111.6 46.0 -62.6 -47.4 16.0 54.6 96.8 72 74 A V H X S+ 0 0 7 -4,-2.7 4,-3.1 2,-0.2 5,-0.2 0.947 112.2 50.3 -62.5 -45.7 16.3 51.6 94.5 73 75 A R H X S+ 0 0 151 -4,-2.6 4,-2.2 -5,-0.2 5,-0.2 0.937 112.8 47.3 -59.1 -46.3 15.4 49.1 97.3 74 76 A D H X S+ 0 0 2 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.902 113.4 48.2 -57.0 -45.4 12.4 51.1 98.2 75 77 A I H X>S+ 0 0 0 -4,-2.3 4,-2.8 -5,-0.2 5,-1.6 0.929 110.2 52.8 -64.6 -42.6 11.4 51.4 94.6 76 78 A R H <5S+ 0 0 63 -4,-3.1 4,-0.4 3,-0.2 -2,-0.2 0.930 115.8 38.4 -60.9 -43.3 11.9 47.7 94.0 77 79 A S H <5S+ 0 0 63 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.860 122.2 42.2 -81.7 -31.3 9.6 46.7 96.9 78 80 A S H <5S+ 0 0 56 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.921 137.9 1.8 -73.3 -45.9 7.0 49.4 96.4 79 81 A F T <5S- 0 0 77 -4,-2.8 2,-0.5 -5,-0.3 -3,-0.2 0.629 81.0-150.3-124.5 -24.1 6.6 49.3 92.6 80 82 A G < - 0 0 18 -5,-1.6 2,-0.3 -4,-0.4 -1,-0.2 -0.720 48.7 -24.1 87.0-129.3 8.8 46.6 91.1 81 83 A Y - 0 0 180 -2,-0.5 2,-0.3 -5,-0.0 -27,-0.0 -0.829 45.8-156.5-129.5 155.6 10.2 47.2 87.6 82 84 A I - 0 0 36 -2,-0.3 4,-0.2 2,-0.2 -30,-0.0 -0.849 26.0-125.2-126.4 167.5 9.3 49.1 84.4 83 85 A N S S+ 0 0 65 -2,-0.3 1056,-0.1 720,-0.1 -27,-0.1 0.741 83.0 88.8 -84.0 -23.7 10.2 48.6 80.7 84 86 A G S S- 0 0 16 -29,-0.3 2,-1.4 1,-0.1 -27,-0.2 0.144 96.5 -75.3 -77.1-176.9 11.7 52.1 80.3 85 87 A D E +c 57 0A 12 -29,-2.6 -27,-2.9 1053,-0.1 2,-0.5 -0.677 56.0 168.3 -94.6 90.0 15.1 53.4 80.9 86 88 A F E +c 58 0A 30 -2,-1.4 2,-0.3 -29,-0.2 -27,-0.2 -0.895 10.6 152.3-103.8 119.6 15.6 53.6 84.7 87 89 A Q E -c 59 0A 25 -29,-2.1 -27,-2.4 -2,-0.5 2,-0.3 -0.996 29.6-148.8-148.8 150.2 19.2 54.2 85.8 88 90 A T E -c 60 0A 4 -2,-0.3 2,-0.4 -29,-0.2 -27,-0.2 -0.879 8.6-169.4-122.0 149.9 21.0 55.8 88.7 89 91 A F E -c 61 0A 8 -29,-2.3 2,-1.9 -2,-0.3 -27,-1.7 -0.973 19.1-145.3-146.1 118.2 24.4 57.6 88.7 90 92 A A + 0 0 8 -2,-0.4 2,-0.3 -29,-0.2 -27,-0.2 -0.483 51.5 143.6 -88.5 69.6 26.3 58.5 91.9 91 93 A L - 0 0 1 -2,-1.9 2,-0.6 -27,-0.1 -27,-0.1 -0.768 54.2-127.0-115.9 148.6 27.7 61.7 90.4 92 94 A D > - 0 0 25 -2,-0.3 3,-1.9 -29,-0.1 6,-0.5 -0.881 21.8-139.3 -89.1 126.6 28.5 65.2 91.7 93 95 A I T 3 S+ 0 0 11 -2,-0.6 -1,-0.1 1,-0.3 -57,-0.0 0.744 98.6 60.6 -65.1 -26.0 26.8 67.7 89.4 94 96 A G T 3 S+ 0 0 42 4,-0.1 -1,-0.3 5,-0.0 2,-0.2 0.432 92.0 99.5 -75.6 1.4 29.8 70.0 89.5 95 97 A S S <> S- 0 0 20 -3,-1.9 4,-2.0 1,-0.1 5,-0.2 -0.474 80.7-122.0-103.7 163.4 32.2 67.4 88.1 96 98 A I H > S+ 0 0 51 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.844 115.6 58.6 -57.2 -39.9 33.9 66.4 84.8 97 99 A E H > S+ 0 0 4 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.930 106.7 44.9 -59.4 -48.2 32.2 63.1 85.2 98 100 A Y H > S+ 0 0 1 -6,-0.5 4,-2.2 2,-0.2 -2,-0.2 0.872 112.9 51.7 -63.6 -37.8 28.8 64.7 85.3 99 101 A D H X S+ 0 0 43 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.880 109.7 49.0 -71.1 -31.9 29.6 66.9 82.3 100 102 A A H X S+ 0 0 1 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.853 108.2 55.1 -74.5 -32.5 30.8 63.8 80.3 101 103 A F H X S+ 0 0 3 -4,-1.9 4,-1.3 2,-0.2 5,-0.3 0.914 112.1 43.7 -63.5 -42.5 27.5 62.1 81.3 102 104 A I H < S+ 0 0 25 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.913 111.9 52.4 -71.3 -40.7 25.6 65.0 79.8 103 105 A K H < S+ 0 0 113 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.899 111.7 46.7 -62.3 -38.5 27.8 65.2 76.7 104 106 A A H < S- 0 0 17 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.840 140.5 -13.2 -71.5 -31.5 27.2 61.5 76.0 105 107 A D < + 0 0 22 -4,-1.3 -3,-0.2 -5,-0.2 3,-0.1 0.363 62.1 152.5-133.5 -95.4 23.5 61.8 76.5 106 108 A G + 0 0 7 -5,-0.3 2,-1.0 1,-0.2 46,-0.1 0.476 32.0 141.9 66.3 6.0 21.6 64.7 78.1 107 109 A Q + 0 0 40 -74,-0.1 2,-0.3 44,-0.0 -1,-0.2 -0.705 22.0 138.1 -88.8 98.7 18.4 63.9 76.2 108 110 A Y - 0 0 4 -2,-1.0 -75,-0.2 39,-0.1 3,-0.1 -0.935 47.0-154.1-138.4 153.4 15.6 64.6 78.6 109 111 A D S S+ 0 0 28 -77,-2.3 44,-2.1 1,-0.3 45,-1.5 0.813 90.2 29.8 -93.2 -37.4 12.1 66.3 78.4 110 112 A Y E -bd 33 154A 11 -78,-2.4 -76,-2.4 43,-0.2 2,-0.5 -0.976 65.1-168.4-131.6 126.7 12.0 67.3 82.1 111 113 A V E -bd 34 155A 3 43,-2.3 45,-2.4 -2,-0.4 2,-0.4 -0.979 7.4-168.6-118.2 122.5 14.9 68.1 84.3 112 114 A L E -bd 35 156A 0 -78,-2.9 -76,-3.4 -2,-0.5 2,-0.6 -0.959 4.6-161.9-116.5 125.6 14.2 68.3 88.1 113 115 A N E +bd 36 157A 5 43,-2.9 45,-0.6 -2,-0.4 -76,-0.2 -0.902 27.7 152.7-113.9 103.6 16.9 69.7 90.5 114 116 A L + 0 0 23 -78,-3.1 -71,-0.3 -2,-0.6 2,-0.3 -0.016 41.1 118.4-112.5 26.5 16.3 68.8 94.1 115 117 A S + 0 0 25 -79,-0.1 2,-0.3 20,-0.1 -79,-0.1 -0.690 35.2 126.1 -94.8 150.5 20.1 69.1 94.9 116 118 A A - 0 0 43 -2,-0.3 2,-0.5 -79,-0.0 16,-0.1 -0.953 60.9-110.9-178.3 161.7 21.3 71.6 97.5 117 119 A L + 0 0 3 -2,-0.3 -2,-0.0 15,-0.2 19,-0.0 -0.988 44.1 167.2-103.0 126.6 23.2 72.5 100.5 118 120 A K + 0 0 77 -2,-0.5 2,-0.4 18,-0.0 -1,-0.1 0.539 28.9 110.2-123.1 -12.9 20.4 73.4 102.9 119 121 A H > - 0 0 9 1,-0.1 3,-2.7 2,-0.1 4,-0.1 -0.579 58.8-143.7 -79.1 123.5 21.8 73.7 106.5 120 122 A V G > S+ 0 0 60 -2,-0.4 3,-1.4 1,-0.3 49,-0.2 0.849 100.2 62.7 -50.8 -38.1 21.9 77.2 107.8 121 123 A R G > S+ 0 0 125 1,-0.3 3,-2.6 2,-0.2 -1,-0.3 0.582 74.8 89.3 -66.6 -12.2 25.1 76.3 109.7 122 124 A S G < S+ 0 0 6 -3,-2.7 -1,-0.3 1,-0.3 3,-0.3 0.558 76.5 72.6 -66.0 -2.2 26.8 75.7 106.3 123 125 A E G < + 0 0 35 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.506 67.6 99.0 -75.9 -16.0 27.5 79.4 106.7 124 126 A K S < S+ 0 0 98 -3,-2.6 -1,-0.2 2,-0.0 -2,-0.1 0.850 87.8 19.9 -40.6 -53.5 30.1 78.8 109.5 125 127 A D S > S- 0 0 10 -3,-0.3 4,-1.6 -4,-0.2 5,-0.1 -0.756 77.9-113.5-129.0 160.0 33.2 79.0 107.4 126 128 A P H > S+ 0 0 26 0, 0.0 4,-1.3 0, 0.0 5,-0.1 0.726 110.5 56.1 -74.0 -13.5 34.1 80.4 104.1 127 129 A F H > S+ 0 0 25 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.950 109.6 41.9 -85.8 -47.3 34.8 77.0 102.5 128 130 A T H > S+ 0 0 2 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.897 114.3 55.6 -60.5 -37.6 31.4 75.4 103.2 129 131 A L H X S+ 0 0 0 -4,-1.6 4,-1.6 1,-0.2 -1,-0.2 0.863 106.5 49.0 -63.5 -40.0 29.8 78.7 102.2 130 132 A X H X S+ 0 0 0 -4,-1.3 4,-2.1 1,-0.2 -1,-0.2 0.913 109.9 52.2 -67.6 -39.9 31.6 78.7 98.8 131 133 A R H X S+ 0 0 17 -4,-2.1 4,-3.0 1,-0.2 5,-0.2 0.871 106.8 53.0 -62.0 -37.6 30.5 75.1 98.3 132 134 A X H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 5,-0.4 0.857 109.0 49.8 -66.3 -36.9 26.9 76.2 99.0 133 135 A I H X>S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 5,-1.5 0.898 113.0 47.0 -66.9 -38.8 27.2 78.9 96.4 134 136 A D H <>S+ 0 0 22 -4,-2.1 5,-2.9 3,-0.2 6,-0.3 0.930 119.7 38.4 -69.5 -46.3 28.6 76.3 93.9 135 137 A V H <5S+ 0 0 15 -4,-3.0 -2,-0.2 3,-0.2 5,-0.2 0.898 125.7 35.7 -70.9 -43.3 25.9 73.8 94.6 136 138 A N H <5S+ 0 0 0 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.882 133.5 18.0 -87.7 -34.8 23.0 76.1 95.0 137 139 A V T X5S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.4 3,-0.2 0.903 127.5 35.0 -96.8 -65.3 23.8 78.8 92.3 138 140 A F H > S+ 0 0 1 -6,-0.3 4,-2.2 -3,-0.2 -2,-0.2 0.976 111.4 46.2 -68.3 -49.7 21.9 75.1 88.9 141 143 A D H X S+ 0 0 21 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.922 115.2 47.9 -58.5 -47.3 22.7 77.7 86.2 142 144 A K H X S+ 0 0 52 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.902 110.8 48.6 -60.4 -46.9 25.0 75.2 84.4 143 145 A T H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.846 110.5 53.0 -69.4 -31.6 22.5 72.3 84.4 144 146 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.959 109.9 48.0 -61.2 -46.6 19.8 74.7 83.1 145 147 A Q H X S+ 0 0 65 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.927 111.2 50.6 -61.4 -39.4 22.2 75.7 80.2 146 148 A Q H X S+ 0 0 30 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.833 109.4 51.6 -67.9 -31.9 22.8 72.0 79.6 147 149 A S H <>S+ 0 0 8 -4,-1.6 5,-2.4 -5,-0.2 4,-0.3 0.907 109.6 48.3 -69.9 -42.4 19.1 71.5 79.5 148 150 A I H ><5S+ 0 0 33 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.942 109.7 54.8 -58.1 -46.0 18.6 74.4 76.9 149 151 A D H 3<5S+ 0 0 117 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.801 110.1 45.0 -60.9 -30.9 21.4 72.9 74.8 150 152 A A T 3<5S- 0 0 28 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.396 116.2-112.1 -94.2 3.2 19.7 69.5 74.7 151 153 A G T < 5 + 0 0 59 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.738 51.5 172.2 71.4 20.6 16.2 70.9 73.9 152 154 A A < - 0 0 11 -5,-2.4 -43,-0.2 -6,-0.2 -42,-0.2 -0.263 27.9-145.0 -49.3 150.8 14.5 70.0 77.3 153 155 A K S S+ 0 0 111 -44,-2.1 36,-0.6 1,-0.3 2,-0.3 0.715 72.6 22.0 -96.9 -16.8 11.1 71.5 77.6 154 156 A K E -de 110 189A 9 -45,-1.5 -43,-2.3 34,-0.1 2,-0.4 -0.991 52.2-164.1-158.5 132.7 11.1 72.2 81.3 155 157 A Y E -de 111 190A 0 34,-2.4 36,-1.9 -2,-0.3 2,-0.4 -0.959 15.9-168.4-117.5 137.5 13.4 72.7 84.2 156 158 A F E +de 112 191A 0 -45,-2.4 -43,-2.9 -2,-0.4 2,-0.3 -0.989 16.4 148.9-126.9 137.2 12.1 72.4 87.7 157 159 A C E -de 113 192A 3 34,-1.5 36,-0.7 -2,-0.4 2,-0.2 -0.931 43.4 -78.0-155.6-178.0 13.8 73.4 90.9 158 160 A V E - e 0 193A 21 -45,-0.6 2,-0.2 -2,-0.3 36,-0.2 -0.530 34.2-141.4 -90.5 149.8 13.0 74.7 94.4 159 161 A S - 0 0 9 34,-2.9 36,-0.3 -2,-0.2 16,-0.1 -0.559 41.0 -72.8 -94.1 167.7 12.2 78.3 95.5 160 162 A T - 0 0 20 14,-0.2 -1,-0.2 -2,-0.2 11,-0.1 -0.286 48.3-117.9 -48.2 138.3 13.3 80.2 98.6 161 163 A D S S+ 0 0 97 33,-0.1 2,-0.3 -3,-0.1 -1,-0.1 0.793 93.7 28.3 -58.4 -29.1 11.3 78.8 101.6 162 164 A K - 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0 0 10 -5,-2.3 -43,-0.2 1,-0.1 -1,-0.2 -0.410 30.1-141.4 -57.7 148.2 52.2 65.7 109.3 525 155 B K S S+ 0 0 135 -44,-1.6 36,-0.8 1,-0.2 2,-0.3 0.749 74.5 19.9 -82.9 -28.8 53.7 62.6 111.0 526 156 B K E -pq 482 561E 10 -45,-1.6 -43,-2.3 34,-0.1 2,-0.5 -0.993 51.9-161.5-155.4 135.2 51.3 60.0 109.8 527 157 B Y E -pq 483 562E 0 34,-2.1 36,-2.0 -2,-0.3 2,-0.4 -0.988 16.5-166.7-119.9 123.8 48.7 59.3 107.1 528 158 B F E +pq 484 563E 0 -45,-2.6 -43,-2.6 -2,-0.5 2,-0.3 -0.852 15.5 156.9-107.8 142.5 46.1 56.5 107.7 529 159 B C E -pq 485 564E 1 34,-1.6 36,-0.9 -2,-0.4 2,-0.6 -0.908 44.1 -92.2-152.4 178.1 43.8 55.0 105.1 530 160 B V E - q 0 565E 19 -45,-0.5 36,-0.2 -2,-0.3 3,-0.1 -0.888 37.4-147.0-107.5 116.3 41.9 51.8 104.5 531 161 B S - 0 0 1 34,-1.5 36,-0.3 -2,-0.6 16,-0.1 -0.107 40.8 -67.2 -70.1 166.6 43.7 49.1 102.6 532 162 B T - 0 0 6 14,-0.2 35,-0.2 1,-0.1 -1,-0.1 0.048 47.3-121.1 -36.4 164.4 42.0 46.6 100.3 533 163 B D S S+ 0 0 80 33,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.560 90.5 47.1 -95.5 -9.6 39.8 44.2 102.2 534 164 B K - 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