==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 13-SEP-12 4H3D . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM DIFFICILE; . AUTHOR G.MINASOV,S.H.LIGHT,L.SHUVALOVA,M-E.DUBAN,I.DUBROVSKA,J.WINS . 1011 7 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40602.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 745 73.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 160 15.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 4 0.4 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 . 52 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 341 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 2.3 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 6 0 0 0 0 0 0 4 0 14 4 2 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 8 12 4 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 . 0 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 0 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 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 0 229 0, 0.0 3,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -30.9 26.1 -26.8 71.3 2 2 A K - 0 0 59 1,-0.1 197,-0.1 11,-0.1 196,-0.1 -0.406 360.0 -92.3 -67.2 145.8 29.8 -26.8 70.4 3 3 A R - 0 0 135 195,-0.8 2,-0.2 -2,-0.1 -1,-0.1 -0.307 38.5-160.4 -62.6 138.0 32.0 -25.0 72.8 4 4 A K - 0 0 87 195,-0.1 2,-0.5 -3,-0.1 9,-0.2 -0.638 18.2-125.1-103.8 170.7 32.8 -21.4 72.0 5 5 A V E -A 12 0A 8 7,-2.3 7,-2.8 -2,-0.2 2,-0.5 -0.980 20.7-154.5-123.6 115.2 35.8 -19.6 73.5 6 6 A Q E +A 11 0A 86 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.814 15.6 175.9 -95.1 122.5 35.0 -16.4 75.4 7 7 A V E > -A 10 0A 4 3,-2.6 3,-2.6 -2,-0.5 2,-0.1 -0.956 67.3 -52.5-126.2 113.3 37.7 -13.7 75.7 8 8 A K T 3 S- 0 0 81 -2,-0.4 68,-0.1 1,-0.3 67,-0.0 -0.427 122.3 -23.3 52.7-124.2 36.6 -10.5 77.3 9 9 A N T 3 S+ 0 0 61 66,-0.4 2,-0.5 -2,-0.1 -1,-0.3 0.251 117.0 101.7 -98.5 13.4 33.4 -9.6 75.3 10 10 A I E < -A 7 0A 22 -3,-2.6 -3,-2.6 34,-0.1 2,-0.9 -0.871 57.4-156.1-101.5 126.8 34.5 -11.5 72.1 11 11 A T E > -A 6 0A 31 -2,-0.5 3,-1.3 -5,-0.2 2,-0.4 -0.815 11.4-155.8-102.3 97.6 32.8 -14.9 71.5 12 12 A I E 3 S+A 5 0A 0 -7,-2.8 -7,-2.3 -2,-0.9 3,-0.1 -0.592 78.0 32.2 -76.3 129.5 35.1 -16.9 69.3 13 13 A G T 3 S+ 0 0 36 210,-0.4 2,-0.4 -2,-0.4 -1,-0.2 0.425 97.5 100.3 104.8 2.1 33.2 -19.6 67.3 14 14 A E S < S- 0 0 112 -3,-1.3 -1,-0.4 2,-0.2 -3,-0.1 -0.968 87.1 -29.5-119.7 139.2 30.0 -17.7 67.0 15 15 A G S S+ 0 0 46 -2,-0.4 3,-0.1 -3,-0.1 -2,-0.1 -0.241 115.1 7.4 60.6-141.5 28.9 -15.8 63.8 16 16 A R S S- 0 0 9 1,-0.1 -2,-0.2 -4,-0.0 -3,-0.2 -0.334 92.7 -89.1 -70.5 154.0 31.6 -14.3 61.6 17 17 A P - 0 0 6 0, 0.0 207,-0.3 0, 0.0 2,-0.3 -0.295 45.5-113.8 -59.8 147.9 35.3 -15.1 62.2 18 18 A K E -b 224 0B 21 205,-2.4 207,-2.9 -3,-0.1 2,-0.5 -0.608 25.2-125.0 -86.5 146.2 37.0 -12.7 64.5 19 19 A I E -b 225 0B 0 -2,-0.3 26,-2.5 205,-0.2 25,-2.3 -0.814 24.3-171.0 -98.4 124.7 39.8 -10.5 63.2 20 20 A C E -bc 226 45B 0 205,-2.6 207,-2.0 -2,-0.5 26,-0.2 -0.951 0.9-167.8-117.0 135.2 43.3 -10.6 64.8 21 21 A V E - c 0 46B 0 24,-1.9 26,-2.6 -2,-0.4 2,-0.2 -0.981 14.7-133.1-126.0 129.2 46.1 -8.2 64.0 22 22 A P E - c 0 47B 30 0, 0.0 2,-0.5 0, 0.0 207,-0.3 -0.533 2.2-149.2 -85.9 147.8 49.7 -8.5 65.1 23 23 A I E + c 0 48B 0 24,-2.8 26,-2.2 -2,-0.2 29,-0.2 -0.952 18.3 175.3-105.0 127.6 52.0 -5.9 66.6 24 24 A I + 0 0 59 -2,-0.5 7,-0.1 24,-0.1 -1,-0.1 0.109 18.5 153.2-124.3 22.4 55.6 -6.7 65.4 25 25 A G - 0 0 3 1,-0.1 27,-0.1 5,-0.1 -2,-0.1 -0.153 40.7-147.1 -57.3 144.2 57.5 -3.7 67.0 26 26 A K S S+ 0 0 67 27,-0.2 28,-2.9 28,-0.1 29,-0.3 0.702 79.7 23.3 -87.0 -19.5 61.2 -4.2 67.8 27 27 A N S > S- 0 0 59 26,-0.2 4,-2.6 27,-0.1 5,-0.2 -0.901 87.7 -96.4-142.8 170.1 61.0 -1.9 70.8 28 28 A K H > S+ 0 0 73 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.900 119.0 49.4 -56.5 -49.0 58.7 -0.4 73.4 29 29 A K H > S+ 0 0 169 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.920 114.0 45.8 -59.1 -44.8 58.1 2.9 71.6 30 30 A D H > S+ 0 0 81 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.875 111.1 52.4 -65.6 -39.2 57.3 1.2 68.3 31 31 A I H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.922 111.7 47.0 -62.5 -43.4 55.0 -1.4 69.9 32 32 A I H X S+ 0 0 11 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.915 109.0 53.6 -67.1 -42.4 53.0 1.4 71.6 33 33 A K H X S+ 0 0 123 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.881 111.3 46.7 -55.8 -42.9 52.8 3.4 68.4 34 34 A E H X S+ 0 0 36 -4,-1.9 4,-1.4 2,-0.2 3,-0.5 0.915 110.1 52.5 -67.3 -43.8 51.3 0.3 66.7 35 35 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 3,-0.4 0.916 104.9 56.6 -59.3 -41.1 48.9 -0.3 69.5 36 36 A K H < S+ 0 0 78 -4,-2.7 4,-0.5 1,-0.2 -1,-0.2 0.830 106.3 49.9 -61.3 -32.0 47.7 3.3 69.2 37 37 A E H < S+ 0 0 95 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.801 117.4 40.8 -74.3 -27.9 46.8 2.7 65.5 38 38 A L H >< S+ 0 0 3 -4,-1.4 3,-1.4 -3,-0.4 -2,-0.2 0.725 92.9 83.3 -92.4 -21.8 44.9 -0.5 66.4 39 39 A K T 3< S+ 0 0 17 -4,-2.2 -1,-0.1 1,-0.3 -2,-0.1 0.839 104.2 26.5 -57.3 -42.3 43.1 0.5 69.6 40 40 A D T 3 S+ 0 0 26 -4,-0.5 -1,-0.3 -3,-0.1 2,-0.2 0.160 103.1 111.6-107.5 21.5 40.0 2.3 68.0 41 41 A A S < S- 0 0 32 -3,-1.4 2,-1.8 1,-0.1 -3,-0.1 -0.481 82.6 -93.9 -94.7 165.7 40.1 0.3 64.8 42 42 A a S S+ 0 0 31 -2,-0.2 2,-0.3 764,-0.1 200,-0.2 -0.502 83.4 105.4 -81.3 74.9 37.7 -2.3 63.4 43 43 A L - 0 0 19 -2,-1.8 -23,-0.1 -5,-0.2 3,-0.1 -0.861 58.2-144.3-143.1 172.5 39.3 -5.5 64.7 44 44 A D S S+ 0 0 17 -25,-2.3 2,-0.3 1,-0.3 -24,-0.2 0.782 76.7 22.8-111.3 -39.5 38.5 -8.0 67.5 45 45 A I E -c 20 0B 1 -26,-2.5 -24,-1.9 31,-0.1 2,-0.4 -0.969 60.4-144.8-137.2 142.8 41.8 -9.2 68.9 46 46 A I E -cd 21 78B 0 31,-2.3 33,-3.1 -2,-0.3 2,-0.5 -0.920 13.4-155.3-108.6 133.8 45.4 -7.9 69.1 47 47 A E E -cd 22 79B 7 -26,-2.6 -24,-2.8 -2,-0.4 2,-0.8 -0.943 4.3-151.9-108.5 126.0 48.4 -10.3 68.9 48 48 A W E -cd 23 80B 1 31,-3.3 33,-2.6 -2,-0.5 2,-1.6 -0.874 4.3-157.5 -96.8 108.5 51.7 -9.3 70.3 49 49 A R E > - d 0 81B 43 -26,-2.2 3,-1.4 -2,-0.8 4,-0.3 -0.697 16.2-179.9 -80.7 86.6 54.4 -11.1 68.4 50 50 A V G > + 0 0 0 -2,-1.6 3,-1.4 31,-1.3 32,-0.2 0.703 66.0 78.5 -67.9 -21.4 56.9 -10.8 71.2 51 51 A D G 3 S+ 0 0 3 30,-0.8 -1,-0.3 1,-0.3 5,-0.1 0.756 91.1 56.0 -60.9 -22.2 59.7 -12.6 69.3 52 52 A F G < S+ 0 0 34 -3,-1.4 2,-0.4 -29,-0.2 -1,-0.3 0.710 83.1 103.3 -76.9 -23.9 60.3 -9.3 67.4 53 53 A F X - 0 0 8 -3,-1.4 3,-1.9 -4,-0.3 -26,-0.2 -0.471 67.3-148.2 -65.5 116.8 60.8 -7.5 70.8 54 54 A E T 3 S+ 0 0 124 -28,-2.9 3,-0.3 -2,-0.4 -1,-0.2 0.796 95.3 46.4 -58.3 -32.5 64.6 -7.0 71.1 55 55 A N T > S+ 0 0 76 -29,-0.3 3,-2.3 1,-0.2 -1,-0.3 0.043 72.5 126.6 -99.3 25.9 64.6 -7.2 74.9 56 56 A V T < + 0 0 0 -3,-1.9 -1,-0.2 1,-0.3 6,-0.1 0.781 64.3 65.0 -54.6 -30.9 62.4 -10.3 75.0 57 57 A E T 3 S+ 0 0 114 -3,-0.3 2,-0.8 -4,-0.2 -1,-0.3 0.535 88.0 76.7 -73.2 -6.5 65.0 -12.2 77.1 58 58 A N X> - 0 0 65 -3,-2.3 4,-1.9 1,-0.2 3,-0.7 -0.886 66.4-165.7-105.3 100.8 64.3 -9.7 80.0 59 59 A I H 3> S+ 0 0 41 -2,-0.8 4,-2.5 1,-0.3 5,-0.2 0.837 87.7 57.8 -55.5 -34.4 61.0 -10.8 81.6 60 60 A K H 3> S+ 0 0 152 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.875 106.9 46.6 -66.6 -36.7 60.9 -7.4 83.4 61 61 A E H <> S+ 0 0 59 -3,-0.7 4,-1.9 -6,-0.2 -1,-0.2 0.846 110.9 53.0 -72.9 -32.0 61.0 -5.4 80.1 62 62 A V H X S+ 0 0 0 -4,-1.9 4,-1.9 -7,-0.3 -2,-0.2 0.939 110.9 46.8 -65.4 -46.3 58.4 -7.7 78.6 63 63 A K H X S+ 0 0 54 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.904 107.4 57.5 -60.3 -43.2 56.1 -7.0 81.5 64 64 A E H X S+ 0 0 98 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.913 107.5 47.5 -54.8 -45.4 56.8 -3.2 81.3 65 65 A V H X S+ 0 0 0 -4,-1.9 4,-3.5 1,-0.2 -1,-0.2 0.927 111.2 52.2 -61.4 -44.1 55.5 -3.2 77.7 66 66 A L H X S+ 0 0 1 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.894 108.3 48.6 -60.1 -45.7 52.5 -5.2 78.7 67 67 A Y H X S+ 0 0 131 -4,-2.7 4,-0.8 2,-0.2 -1,-0.2 0.920 116.9 43.6 -62.1 -42.0 51.5 -2.8 81.6 68 68 A E H >X S+ 0 0 65 -4,-2.0 3,-1.0 -5,-0.2 4,-0.7 0.936 112.1 52.2 -68.6 -46.3 51.9 0.2 79.2 69 69 A L H >X S+ 0 0 0 -4,-3.5 4,-2.3 1,-0.3 3,-1.2 0.889 104.5 57.9 -56.9 -42.3 50.1 -1.5 76.3 70 70 A R H 3< S+ 0 0 19 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.739 95.6 62.7 -63.6 -24.2 47.2 -2.3 78.7 71 71 A S H << S+ 0 0 90 -3,-1.0 -1,-0.3 -4,-0.8 3,-0.2 0.793 113.0 37.9 -69.2 -26.3 46.7 1.5 79.4 72 72 A Y H << S+ 0 0 79 -3,-1.2 -2,-0.2 -4,-0.7 3,-0.2 0.847 129.8 28.0 -90.0 -40.1 45.9 1.8 75.6 73 73 A I >< + 0 0 2 -4,-2.3 3,-0.6 1,-0.1 -1,-0.2 -0.421 69.7 151.5-121.5 58.5 43.9 -1.5 75.1 74 74 A H T 3 S+ 0 0 129 -3,-0.2 -1,-0.1 1,-0.2 -3,-0.1 0.850 80.1 29.4 -57.0 -39.1 42.4 -2.2 78.4 75 75 A D T 3 S+ 0 0 48 -3,-0.2 -66,-0.4 2,-0.1 -1,-0.2 0.432 94.6 99.9-108.3 2.6 39.3 -4.0 77.0 76 76 A I S < S- 0 0 29 -3,-0.6 -31,-0.1 -6,-0.1 -68,-0.1 -0.761 80.9-110.7 -89.6 129.5 40.7 -5.5 73.8 77 77 A P - 0 0 2 0, 0.0 -31,-2.3 0, 0.0 2,-0.5 -0.306 34.0-149.7 -56.0 139.0 41.6 -9.2 74.0 78 78 A L E -d 46 0B 0 -33,-0.2 34,-2.2 -31,-0.1 35,-1.8 -0.975 8.8-160.1-122.9 124.4 45.3 -9.7 73.8 79 79 A L E -de 47 113B 0 -33,-3.1 -31,-3.3 -2,-0.5 2,-0.6 -0.897 10.2-152.9-101.0 128.5 47.0 -12.7 72.4 80 80 A F E +de 48 114B 0 33,-2.6 35,-1.7 -2,-0.5 2,-0.4 -0.913 19.5 175.9-106.9 120.7 50.7 -13.2 73.4 81 81 A T E -de 49 115B 0 -33,-2.6 -31,-1.3 -2,-0.6 2,-0.8 -0.955 24.6-173.9-134.1 117.5 52.8 -15.1 71.0 82 82 A F - 0 0 2 33,-0.6 2,-0.6 -2,-0.4 -33,-0.1 -0.916 23.5-156.8 -99.8 105.3 56.5 -16.0 70.9 83 83 A R - 0 0 7 -2,-0.8 8,-0.5 5,-0.1 7,-0.3 -0.737 15.6-131.8 -83.3 123.1 56.9 -17.6 67.5 84 84 A S > > - 0 0 10 -2,-0.6 5,-2.5 5,-0.1 3,-1.2 -0.309 17.6-110.6 -75.3 161.5 60.0 -19.9 67.6 85 85 A V G > 5S+ 0 0 80 6,-0.4 3,-1.7 1,-0.3 -1,-0.1 0.878 116.0 58.6 -58.5 -40.9 62.7 -19.8 64.9 86 86 A V G 3 5S+ 0 0 125 1,-0.3 -1,-0.3 2,-0.1 -3,-0.0 0.739 110.5 44.6 -62.9 -23.3 61.7 -23.3 63.5 87 87 A E G < 5S- 0 0 10 -3,-1.2 -1,-0.3 58,-0.1 -2,-0.2 -0.011 137.2 -76.3-113.5 29.7 58.2 -21.9 62.8 88 88 A G T < 5S+ 0 0 43 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.529 82.7 145.9 96.2 10.5 59.2 -18.6 61.3 89 89 A G < - 0 0 14 -5,-2.5 -1,-0.2 1,-0.1 -5,-0.1 -0.178 49.4-131.0 -78.8 172.4 60.2 -16.5 64.3 90 90 A E S S+ 0 0 99 -7,-0.3 2,-0.4 1,-0.1 -6,-0.1 0.621 78.9 50.7 -95.9 -18.4 62.8 -13.8 64.7 91 91 A K - 0 0 73 -8,-0.5 2,-0.4 2,-0.0 -6,-0.4 -0.975 65.1-136.2-138.7 130.3 64.7 -14.8 67.9 92 92 A L + 0 0 138 -2,-0.4 2,-0.3 -8,-0.1 -8,-0.0 -0.671 35.2 160.7 -81.0 130.3 66.5 -17.9 69.2 93 93 A I - 0 0 22 -2,-0.4 -8,-0.1 -36,-0.0 -2,-0.0 -0.954 40.7 -91.5-140.7 163.4 65.7 -18.7 73.0 94 94 A S > - 0 0 67 -2,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.243 29.2-118.8 -73.4 161.9 66.0 -21.7 75.2 95 95 A R H > S+ 0 0 134 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.903 116.3 53.5 -66.0 -40.1 63.2 -24.2 75.7 96 96 A D H > S+ 0 0 127 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.924 110.3 46.3 -60.4 -43.8 63.3 -23.4 79.4 97 97 A Y H > S+ 0 0 37 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.840 107.1 57.3 -70.3 -32.9 62.9 -19.7 78.8 98 98 A Y H X S+ 0 0 2 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.905 112.6 42.3 -60.2 -41.4 60.1 -20.3 76.3 99 99 A T H X S+ 0 0 9 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.940 115.5 48.6 -69.1 -49.8 58.2 -22.1 79.1 100 100 A T H X S+ 0 0 63 -4,-2.8 4,-3.1 2,-0.2 5,-0.3 0.918 110.7 51.6 -55.9 -48.9 59.2 -19.5 81.7 101 101 A L H X S+ 0 0 0 -4,-3.2 4,-2.1 1,-0.2 5,-0.3 0.935 112.2 44.7 -55.1 -53.5 58.2 -16.5 79.5 102 102 A N H X S+ 0 0 0 -4,-1.7 4,-2.0 -5,-0.2 -1,-0.2 0.877 115.8 48.0 -63.5 -37.7 54.7 -18.0 78.7 103 103 A K H X S+ 0 0 54 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.958 113.2 45.0 -67.6 -50.8 54.1 -18.9 82.4 104 104 A E H X S+ 0 0 78 -4,-3.1 4,-0.6 1,-0.2 -2,-0.2 0.840 116.0 47.3 -65.3 -33.8 55.2 -15.5 83.9 105 105 A I H ><>S+ 0 0 0 -4,-2.1 3,-0.9 -5,-0.3 5,-0.5 0.902 111.5 50.4 -73.2 -40.9 53.2 -13.6 81.3 106 106 A S H ><5S+ 0 0 0 -4,-2.0 3,-1.1 -5,-0.3 -2,-0.2 0.891 107.0 57.6 -59.9 -36.0 50.1 -15.8 81.8 107 107 A N H 3<5S+ 0 0 74 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.697 90.5 70.9 -70.1 -18.4 50.5 -15.2 85.5 108 108 A T T <<5S- 0 0 33 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.740 94.8-136.8 -69.4 -22.9 50.3 -11.4 85.1 109 109 A G T < 5S+ 0 0 57 -3,-1.1 -3,-0.1 -4,-0.5 -2,-0.1 0.534 78.4 106.4 76.6 7.2 46.6 -11.7 84.3 110 110 A L < + 0 0 43 -5,-0.5 2,-0.4 2,-0.0 -4,-0.1 0.477 62.7 66.9-100.0 -3.4 47.2 -9.1 81.5 111 111 A V - 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0 0 84 28,-0.0 27,-1.5 29,-0.0 -1,-0.3 -0.968 61.1-112.5-156.7 172.0 23.3 30.3 56.5 913 149 D T - 0 0 14 -2,-0.3 3,-0.1 25,-0.2 28,-0.1 -0.955 37.3-136.8-111.3 109.0 27.0 30.0 57.3 914 150 D P - 0 0 1 0, 0.0 5,-0.1 0, 0.0 -5,-0.0 -0.206 37.7 -83.7 -59.1 158.4 28.0 32.5 59.9 915 151 D K >> - 0 0 139 1,-0.1 4,-2.3 3,-0.1 3,-0.7 -0.217 44.3-102.7 -59.8 156.6 31.3 34.3 59.2 916 152 D K H 3> S+ 0 0 36 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.902 122.8 51.5 -45.7 -50.5 34.5 32.5 60.4 917 153 D E H 3> S+ 0 0 103 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.841 108.7 51.2 -62.6 -32.9 34.8 34.7 63.5 918 154 D E H <> S+ 0 0 74 -3,-0.7 4,-2.2 2,-0.2 -1,-0.2 0.908 110.6 49.0 -67.7 -43.4 31.2 34.0 64.5 919 155 D I H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.964 113.2 46.6 -61.0 -49.8 31.8 30.3 64.2 920 156 D V H X S+ 0 0 10 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.886 110.3 54.2 -59.0 -38.9 35.0 30.5 66.3 921 157 D S H X S+ 0 0 69 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.888 110.4 45.5 -66.0 -39.5 33.2 32.7 68.9 922 158 D R H X S+ 0 0 60 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.916 112.9 49.4 -68.1 -43.9 30.4 30.1 69.3 923 159 D L H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.897 111.8 50.1 -62.4 -40.3 32.8 27.2 69.5 924 160 D C H X S+ 0 0 26 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.905 108.0 52.6 -62.8 -41.4 34.8 29.2 72.1 925 161 D R H X S+ 0 0 92 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.888 105.9 55.2 -62.2 -35.9 31.7 29.9 74.1 926 162 D M H <>S+ 0 0 0 -4,-2.0 5,-2.4 2,-0.2 -1,-0.2 0.869 107.5 48.5 -65.4 -38.8 31.0 26.1 74.1 927 163 D Q H ><5S+ 0 0 24 -4,-1.6 3,-1.6 1,-0.2 -1,-0.2 0.912 109.7 52.4 -63.9 -44.6 34.4 25.5 75.7 928 164 D E H 3<5S+ 0 0 134 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.842 105.8 55.5 -60.5 -32.6 33.8 28.2 78.3 929 165 D L T 3<5S- 0 0 15 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.484 124.4-103.3 -80.1 -1.4 30.5 26.4 79.1 930 166 D G T < 5 + 0 0 22 -3,-1.6 -27,-0.2 1,-0.2 -3,-0.2 0.645 59.7 164.8 91.8 14.1 32.3 23.1 79.8 931 167 D A < - 0 0 0 -5,-2.4 -1,-0.2 1,-0.2 -27,-0.2 -0.435 30.6-156.5 -61.2 134.0 31.6 21.2 76.6 932 168 D D S S+ 0 0 6 -29,-2.1 -28,-0.2 1,-0.3 -1,-0.2 0.820 91.8 21.9 -74.4 -31.8 33.9 18.2 76.2 933 169 D L E S-k 904 0N 0 -30,-2.1 -28,-0.9 30,-0.1 -1,-0.3 -0.838 77.7-151.6-141.6 93.3 33.1 18.5 72.5 934 170 D P E -k 905 0N 0 0, 0.0 32,-2.4 0, 0.0 2,-0.4 -0.440 20.5-165.9 -60.7 140.4 31.9 21.7 70.9 935 171 D K E +kl 906 966N 12 -30,-2.4 -28,-1.2 30,-0.2 2,-0.4 -0.995 13.4 177.5-136.3 131.6 29.7 21.0 67.8 936 172 D I E -kl 907 967N 0 30,-2.3 32,-1.7 -2,-0.4 2,-0.4 -0.997 6.1-174.5-136.5 133.4 28.5 23.3 65.1 937 173 D A E +kl 908 968N 2 -30,-2.2 -28,-2.2 -2,-0.4 2,-0.3 -0.994 14.9 175.8-124.5 124.5 26.5 22.5 61.9 938 174 D V E -kl 909 969N 0 30,-2.2 32,-2.8 -2,-0.4 -25,-0.2 -0.870 27.0-122.2-130.9 161.8 25.9 25.2 59.4 939 175 D M - 0 0 44 -27,-1.5 2,-0.2 -30,-0.8 32,-0.1 -0.890 22.3-137.9-108.8 124.0 24.2 25.5 55.9 940 176 D P - 0 0 11 0, 0.0 33,-0.1 0, 0.0 3,-0.1 -0.582 14.0-170.2 -80.3 142.7 26.2 26.7 52.9 941 177 D Q S S+ 0 0 136 -2,-0.2 2,-0.3 1,-0.2 3,-0.0 0.481 79.4 3.1 -97.8 -12.9 24.5 29.2 50.6 942 178 D N S >> S- 0 0 58 1,-0.1 4,-0.9 -3,-0.0 3,-0.6 -0.965 85.3 -90.8-161.2 172.9 27.4 28.7 48.2 943 179 D E H >> S+ 0 0 31 -2,-0.3 4,-1.4 1,-0.2 3,-0.8 0.882 120.3 59.1 -61.3 -40.2 30.6 26.8 47.7 944 180 D K H 3> S+ 0 0 108 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.853 98.3 60.3 -58.9 -34.1 32.7 29.5 49.4 945 181 D D H <> S+ 0 0 27 -3,-0.6 4,-2.0 1,-0.2 -1,-0.2 0.816 99.9 55.7 -62.6 -34.8 30.6 29.0 52.6 946 182 D V H S+ 0 0 45 -4,-2.4 4,-2.6 2,-0.2 5,-0.9 0.926 113.4 44.9 -63.0 -43.2 41.6 28.1 62.9 956 192 D M H X>S+ 0 0 0 -4,-2.7 5,-3.4 3,-0.2 4,-0.6 0.953 114.5 49.8 -62.6 -48.6 39.8 26.9 66.0 957 193 D F H <5S+ 0 0 79 -4,-2.9 -2,-0.2 27,-0.3 -1,-0.2 0.906 119.6 35.5 -55.6 -47.2 41.7 23.6 65.9 958 194 D K H <5S+ 0 0 114 -4,-2.9 -1,-0.2 -5,-0.1 -2,-0.2 0.840 132.5 17.1 -80.0 -36.8 45.1 25.4 65.6 959 195 D I H <5S+ 0 0 114 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.1 0.844 129.2 21.4-108.3 -47.0 44.7 28.5 67.7 960 196 D Y T < S- 0 0 22 27,-0.3 3,-0.7 2,-0.2 4,-0.5 0.103 101.5 -58.7 74.2 174.3 23.7 19.7 52.2 972 208 D G G > S+ 0 0 1 1,-0.3 3,-1.2 2,-0.2 4,-0.2 0.888 134.9 48.7 -55.2 -48.6 25.2 18.2 49.1 973 209 D M G 3 S+ 0 0 39 1,-0.2 3,-0.5 2,-0.1 -1,-0.3 0.728 106.2 59.9 -70.5 -17.2 27.9 20.8 48.6 974 210 D G G X S+ 0 0 0 -3,-0.7 3,-2.3 -4,-0.5 -5,-0.6 0.543 72.0 101.7 -86.3 -6.2 28.9 20.5 52.3 975 211 D V T X> + 0 0 4 -3,-1.2 3,-2.7 -4,-0.5 4,-0.7 0.772 67.4 69.4 -50.6 -36.1 29.9 16.8 52.1 976 212 D I H >> S+ 0 0 9 -3,-0.5 4,-1.8 1,-0.3 3,-1.3 0.862 91.5 63.7 -50.3 -34.5 33.6 17.5 51.9 977 213 D S H <4 S+ 0 0 5 -3,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.629 99.4 52.3 -66.9 -15.6 33.2 18.6 55.5 978 214 D R H <4 S+ 0 0 11 -3,-2.7 -1,-0.3 -4,-0.3 -2,-0.2 0.596 114.7 41.9 -90.8 -15.4 32.2 15.1 56.5 979 215 D L H << S+ 0 0 4 -3,-1.3 3,-0.3 -4,-0.7 -2,-0.2 0.713 106.1 56.1-103.2 -26.5 35.3 13.5 54.9 980 216 D C >X + 0 0 4 -4,-1.8 4,-2.5 1,-0.2 3,-0.5 0.043 60.6 119.2-106.9 27.4 38.3 15.8 55.7 981 217 D G H 3> S+ 0 0 8 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.858 70.7 61.7 -59.0 -37.9 38.3 16.0 59.6 982 218 D E H 34 S+ 0 0 71 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.891 114.6 33.8 -60.4 -38.0 41.8 14.5 59.9 983 219 D I H <4 S+ 0 0 38 -3,-0.5 -2,-0.2 1,-0.1 -1,-0.2 0.908 129.2 32.4 -82.5 -43.9 43.3 17.4 58.0 984 220 D F H < S- 0 0 1 -4,-2.5 -27,-0.3 2,-0.1 -3,-0.2 0.763 113.0-101.1 -93.3 -26.3 41.1 20.3 59.0 985 221 D G < + 0 0 6 -4,-2.6 -20,-0.6 -5,-0.3 2,-0.4 0.433 66.9 138.1 129.4 -2.9 40.1 19.4 62.6 986 222 D S B -m 965 0O 8 1,-0.1 -1,-0.3 -6,-0.1 -20,-0.2 -0.628 32.0-164.2 -76.8 126.5 36.7 17.9 63.0 987 223 D A + 0 0 11 -22,-3.3 -205,-2.3 -2,-0.4 2,-0.4 0.605 69.3 38.2 -87.4 -13.8 37.0 14.9 65.5 988 224 D L E -f 782 0N 3 -23,-0.3 2,-0.4 -207,-0.2 -21,-0.3 -0.992 62.3-169.5-140.5 140.0 33.7 13.2 64.8 989 225 D T E -f 783 0N 9 -207,-2.8 -205,-2.6 -2,-0.4 2,-0.5 -0.981 17.4-133.1-131.8 145.2 31.8 12.7 61.5 990 226 D F E -f 784 0N 13 -2,-0.4 11,-0.3 -207,-0.2 2,-0.2 -0.872 19.8-174.4-106.7 128.1 28.2 11.4 61.1 991 227 D G - 0 0 1 -207,-2.2 2,-0.3 -2,-0.5 11,-0.3 -0.707 26.6-112.2-109.9 164.7 27.1 8.7 58.6 992 228 D A B -n 1002 0P 26 9,-2.2 11,-2.3 -2,-0.2 12,-0.3 -0.730 12.0-138.4 -96.7 148.5 23.7 7.5 57.7 993 229 D A S S+ 0 0 35 -2,-0.3 11,-0.2 -207,-0.3 -1,-0.1 0.926 86.6 66.9 -69.3 -44.3 22.5 4.0 58.6 994 230 D K 0 0 130 1,-0.1 -2,-0.2 8,-0.1 9,-0.1 -0.343 360.0 360.0 -77.6 158.0 20.8 3.5 55.3 995 231 D S 0 0 120 7,-0.1 -1,-0.1 -2,-0.1 -2,-0.0 0.366 360.0 360.0-126.4 360.0 22.6 3.3 51.9 996 ! 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 0.0 997 234 D A > 0 0 113 0, 0.0 3,-1.5 0, 0.0 -235,-0.0 0.000 360.0 360.0 360.0 161.8 18.9 12.5 51.7 998 235 D P T 3 + 0 0 68 0, 0.0 -27,-0.3 0, 0.0 -237,-0.2 -0.179 360.0 27.5 -54.7 149.5 21.4 14.8 49.9 999 236 D G T 3 S+ 0 0 0 -239,-1.7 2,-0.2 1,-0.3 -239,-0.1 0.063 96.6 110.5 86.2 -26.9 24.6 15.5 51.9 1000 237 D Q < - 0 0 84 -3,-1.5 2,-0.4 -240,-0.1 -1,-0.3 -0.502 49.5-162.6 -82.0 151.3 24.4 12.2 53.8 1001 238 D I - 0 0 3 -11,-0.3 -9,-2.2 -2,-0.2 -6,-0.1 -0.999 28.0-112.7-133.3 128.7 26.9 9.4 53.3 1002 239 D S B > -n 992 0P 12 -2,-0.4 4,-2.3 -11,-0.3 3,-0.3 -0.337 31.4-117.5 -60.2 148.0 26.2 5.8 54.5 1003 240 D F H > S+ 0 0 10 -11,-2.3 4,-2.6 1,-0.2 5,-0.1 0.805 110.9 57.1 -62.3 -32.5 28.6 4.9 57.3 1004 241 D K H > S+ 0 0 97 -12,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.933 111.6 42.4 -62.8 -46.6 30.2 2.0 55.4 1005 242 D E H > S+ 0 0 63 -3,-0.3 4,-1.9 1,-0.2 -2,-0.2 0.867 113.3 52.9 -68.4 -36.5 31.2 4.3 52.5 1006 243 D L H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.910 106.5 53.4 -64.6 -41.4 32.2 7.0 55.0 1007 244 D N H X S+ 0 0 19 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.907 108.4 50.5 -59.7 -41.4 34.5 4.5 56.8 1008 245 D S H X S+ 0 0 69 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.896 111.2 46.9 -64.9 -42.4 36.2 3.7 53.5 1009 246 D V H X S+ 0 0 2 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.931 110.5 52.2 -67.4 -43.7 36.9 7.3 52.6 1010 247 D L H X S+ 0 0 4 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.901 110.9 48.0 -59.1 -40.7 38.2 8.1 56.1 1011 248 D N H X S+ 0 0 35 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.882 109.8 53.0 -66.8 -37.8 40.7 5.1 55.8 1012 249 D L H X S+ 0 0 10 -4,-1.9 4,-0.9 1,-0.2 -2,-0.2 0.913 113.2 42.9 -63.3 -43.0 41.7 6.2 52.3 1013 250 D L H X S+ 0 0 20 -4,-2.5 4,-0.9 2,-0.2 -2,-0.2 0.805 110.3 56.3 -74.8 -30.1 42.6 9.7 53.6 1014 251 D H H < S+ 0 0 51 -4,-2.0 3,-0.4 -5,-0.2 -2,-0.2 0.910 110.0 45.3 -65.1 -42.7 44.3 8.4 56.8 1015 252 D K H < S+ 0 0 147 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.695 108.7 55.1 -76.3 -20.8 46.7 6.3 54.7 1016 253 D S H < 0 0 6 -4,-0.9 -1,-0.2 -5,-0.2 -2,-0.2 0.692 360.0 360.0 -81.9 -18.9 47.4 9.1 52.3 1017 254 D I < 0 0 113 -4,-0.9 -3,-0.1 -3,-0.4 -274,-0.1 0.211 360.0 360.0 69.2 360.0 48.4 11.4 55.3