==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 14-AUG-12 4B6P . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.M.OTERO,A.L.LLAMAS-SAIZ,E.LENCE,L.TIZON,A.PEON,V.F.V.PRAZE . 142 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7197.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 108 76.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 14.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 11 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 17.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 29.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.4 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 1 0 0 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 0 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 L 0 0 141 0, 0.0 43,-2.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -60.4 15.0 32.5 -12.1 2 4 A I E -a 44 0A 57 41,-0.2 2,-0.4 43,-0.1 43,-0.2 -0.795 360.0-175.2 -93.0 134.8 14.3 35.5 -9.7 3 5 A V E -a 45 0A 1 41,-2.8 43,-2.8 -2,-0.4 2,-0.5 -0.991 14.8-144.9-131.1 134.7 16.9 36.1 -6.9 4 6 A N E -ab 46 70A 21 65,-2.2 67,-2.9 -2,-0.4 2,-0.6 -0.879 7.8-164.7-104.1 123.0 16.5 38.7 -4.1 5 7 A V E -ab 47 71A 1 41,-3.3 43,-3.1 -2,-0.5 2,-0.5 -0.967 13.1-172.2-109.2 121.7 19.6 40.5 -2.9 6 8 A I E -ab 48 72A 3 65,-2.7 67,-2.6 -2,-0.6 2,-0.4 -0.960 7.7-170.3-123.7 117.1 18.9 42.2 0.4 7 9 A N E -ab 49 73A 0 41,-3.0 43,-2.1 -2,-0.5 67,-0.2 -0.891 10.1-159.2-106.9 139.2 21.3 44.5 2.1 8 10 A G > - 0 0 0 65,-2.9 3,-1.7 -2,-0.4 4,-0.3 -0.075 46.2 -13.0-100.5-159.0 20.7 45.7 5.7 9 11 A P T 3 S+ 0 0 20 0, 0.0 67,-0.4 0, 0.0 -1,-0.2 -0.003 124.2 4.1 -49.9 135.6 21.9 48.7 7.8 10 12 A N T > S+ 0 0 90 65,-0.1 3,-1.3 -3,-0.1 4,-0.1 0.288 91.3 111.2 77.2 -6.1 24.9 50.7 6.6 11 13 A L G X S+ 0 0 19 -3,-1.7 3,-1.1 1,-0.3 -1,-0.1 0.736 70.2 65.9 -72.7 -20.2 25.3 48.9 3.3 12 14 A G G 3 S+ 0 0 19 -4,-0.3 15,-0.3 1,-0.2 -1,-0.3 0.658 94.0 61.9 -67.1 -14.6 24.2 52.1 1.5 13 15 A R G X S+ 0 0 122 -3,-1.3 3,-1.5 13,-0.1 -1,-0.2 0.453 74.9 128.9 -90.6 -2.4 27.4 53.7 2.9 14 16 A L T < + 0 0 5 -3,-1.1 13,-0.7 1,-0.3 3,-0.1 -0.219 67.9 29.4 -50.3 138.9 29.5 51.3 0.9 15 17 A G T 3 S+ 0 0 22 8,-0.7 -1,-0.3 1,-0.4 2,-0.2 0.632 115.6 67.8 77.9 11.7 32.2 53.1 -1.1 16 18 A R S < S+ 0 0 115 -3,-1.5 2,-2.8 9,-0.1 -1,-0.4 -0.609 89.8 33.0-124.9-165.9 32.4 55.9 1.3 17 19 A R S S+ 0 0 127 -2,-0.2 -3,-0.1 1,-0.2 -4,-0.0 -0.231 122.3 25.2 71.5 -68.3 33.8 55.7 4.8 18 20 A E >>> + 0 0 76 -2,-2.8 3,-1.5 5,-0.2 4,-1.5 -0.563 56.4 172.7-145.3 65.7 36.5 53.0 4.6 19 21 A P H 3>5S+ 0 0 92 0, 0.0 4,-1.2 0, 0.0 6,-0.1 0.852 82.8 52.5 -42.8 -51.4 38.2 52.6 1.1 20 22 A A H 345S+ 0 0 110 1,-0.1 4,-0.1 2,-0.1 -2,-0.0 0.770 114.6 43.7 -55.2 -31.0 41.0 50.1 2.4 21 23 A V H <45S+ 0 0 83 -3,-1.5 -1,-0.1 2,-0.1 3,-0.1 0.968 127.0 10.9 -89.4 -63.8 38.4 47.8 4.1 22 24 A Y H <5S- 0 0 41 -4,-1.5 106,-0.2 1,-0.3 3,-0.1 0.505 109.6 -94.3-101.2 -7.0 35.2 47.1 1.9 23 25 A G << - 0 0 27 -4,-1.2 -8,-0.7 -5,-0.5 -1,-0.3 -0.164 28.3 -95.8 105.1 154.3 36.3 48.5 -1.5 24 26 A G S S+ 0 0 55 -2,-0.1 2,-0.3 -9,-0.1 -1,-0.1 0.266 87.3 119.4 -86.0 7.5 35.8 51.9 -3.2 25 27 A T - 0 0 37 -3,-0.1 -9,-0.1 -6,-0.1 2,-0.1 -0.615 58.3-141.4 -70.0 131.7 32.8 50.3 -4.9 26 28 A T > - 0 0 35 -2,-0.3 4,-2.5 -11,-0.2 -11,-0.2 -0.389 23.8-107.0 -86.7 170.2 29.5 52.1 -4.0 27 29 A H H > S+ 0 0 19 -13,-0.7 4,-2.8 -15,-0.3 5,-0.2 0.876 120.8 53.6 -67.8 -35.8 26.1 50.4 -3.5 28 30 A D H > S+ 0 0 134 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.921 110.4 46.7 -61.2 -44.5 24.8 51.7 -6.8 29 31 A E H > S+ 0 0 102 2,-0.2 4,-3.1 1,-0.2 -2,-0.2 0.935 110.8 53.8 -62.0 -42.5 27.8 50.1 -8.6 30 32 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.927 107.6 49.7 -57.5 -46.9 27.2 47.0 -6.5 31 33 A V H X S+ 0 0 28 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.947 112.3 49.5 -53.5 -46.8 23.6 46.9 -7.8 32 34 A A H X S+ 0 0 56 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.922 111.6 46.6 -61.8 -49.0 25.0 47.3 -11.3 33 35 A L H X S+ 0 0 50 -4,-3.1 4,-2.7 1,-0.2 5,-0.3 0.950 114.4 47.7 -57.1 -51.9 27.6 44.5 -11.0 34 36 A I H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 -2,-0.2 0.936 112.5 48.0 -55.3 -52.1 25.1 42.1 -9.5 35 37 A E H X S+ 0 0 98 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.901 113.4 47.8 -60.6 -45.1 22.4 42.8 -12.1 36 38 A R H X S+ 0 0 162 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.904 114.7 44.9 -60.5 -47.0 24.8 42.4 -15.0 37 39 A E H X S+ 0 0 30 -4,-2.7 4,-1.2 -5,-0.2 -2,-0.2 0.887 111.0 55.2 -66.9 -36.5 26.3 39.1 -13.6 38 40 A A H ><>S+ 0 0 0 -4,-2.9 5,-2.9 -5,-0.3 3,-0.6 0.931 107.7 48.3 -60.6 -46.7 22.8 37.9 -12.9 39 41 A A H ><5S+ 0 0 72 -4,-2.2 3,-1.3 1,-0.3 -1,-0.2 0.894 107.3 56.2 -61.1 -41.8 21.7 38.4 -16.5 40 42 A E H 3<5S+ 0 0 139 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.786 109.1 47.2 -59.8 -28.7 24.8 36.6 -17.7 41 43 A L T <<5S- 0 0 36 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.462 121.9-107.3 -91.4 -1.0 23.7 33.6 -15.6 42 44 A G T < 5S+ 0 0 53 -3,-1.3 2,-0.2 -4,-0.4 -3,-0.2 0.697 83.0 115.7 82.4 19.3 20.2 33.8 -16.9 43 45 A L < - 0 0 19 -5,-2.9 2,-0.5 -6,-0.2 -1,-0.3 -0.684 62.3-129.1-113.0 166.0 18.7 35.1 -13.6 44 46 A K E -a 2 0A 137 -43,-2.7 -41,-2.8 -2,-0.2 2,-0.5 -0.987 20.8-153.7-115.3 122.9 17.0 38.3 -12.6 45 47 A A E -a 3 0A 8 -2,-0.5 2,-0.6 -43,-0.2 -41,-0.2 -0.876 6.3-165.1 -97.0 123.0 18.5 40.0 -9.5 46 48 A V E -a 4 0A 35 -43,-2.8 -41,-3.3 -2,-0.5 2,-0.6 -0.963 17.2-167.0 -99.1 110.2 16.2 42.2 -7.4 47 49 A V E +a 5 0A 14 -2,-0.6 2,-0.4 -43,-0.2 -41,-0.2 -0.894 12.0 170.1-111.4 121.0 18.6 44.2 -5.2 48 50 A R E -a 6 0A 123 -43,-3.1 -41,-3.0 -2,-0.6 2,-0.4 -0.956 12.4-168.5-131.0 144.1 17.3 46.1 -2.3 49 51 A Q E +a 7 0A 54 -2,-0.4 2,-0.3 -43,-0.2 -41,-0.2 -0.995 11.9 164.9-131.9 140.5 18.9 47.9 0.7 50 52 A S - 0 0 19 -43,-2.1 -39,-0.2 -2,-0.4 -2,-0.0 -0.981 36.9-151.8-152.0 146.4 17.5 49.4 3.8 51 53 A D S S+ 0 0 105 -2,-0.3 2,-0.6 -42,-0.1 -43,-0.1 0.450 79.9 93.0 -87.1 -2.6 18.6 50.6 7.3 52 54 A S > - 0 0 55 1,-0.1 4,-2.4 -44,-0.1 3,-0.4 -0.845 63.6-156.6-101.3 116.8 15.1 49.6 8.6 53 55 A E H > S+ 0 0 71 -2,-0.6 4,-2.9 1,-0.2 5,-0.2 0.874 97.3 56.6 -55.2 -41.1 14.6 46.1 10.1 54 56 A A H > S+ 0 0 71 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.880 107.1 48.6 -58.7 -43.5 10.9 46.4 9.3 55 57 A Q H > S+ 0 0 64 -3,-0.4 4,-2.2 2,-0.2 -2,-0.2 0.938 111.1 49.4 -63.3 -43.4 11.7 46.9 5.7 56 58 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.937 110.4 50.8 -63.0 -45.4 14.1 44.0 5.6 57 59 A L H X S+ 0 0 34 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.849 107.9 53.1 -56.2 -40.1 11.5 41.8 7.2 58 60 A D H X S+ 0 0 74 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.927 110.0 48.2 -64.4 -42.3 8.8 42.8 4.6 59 61 A W H X S+ 0 0 44 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.899 111.3 48.8 -63.5 -41.9 11.2 41.9 1.8 60 62 A I H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.896 109.9 54.0 -63.6 -41.0 12.0 38.5 3.4 61 63 A H H X S+ 0 0 76 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.925 107.9 49.2 -57.6 -45.8 8.2 38.0 3.9 62 64 A Q H X S+ 0 0 97 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.907 110.9 49.3 -65.4 -39.2 7.6 38.6 0.1 63 65 A A H <>S+ 0 0 1 -4,-1.9 5,-2.3 2,-0.2 4,-0.5 0.842 109.2 53.8 -64.6 -37.6 10.4 36.2 -0.9 64 66 A A H ><5S+ 0 0 15 -4,-2.3 3,-1.0 2,-0.2 -2,-0.2 0.949 111.3 44.2 -62.0 -48.4 8.9 33.6 1.5 65 67 A D H 3<5S+ 0 0 138 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.842 117.5 45.8 -64.5 -35.3 5.4 34.0 -0.3 66 68 A A T 3<5S- 0 0 50 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.458 105.4-128.8 -85.5 -3.5 7.0 33.9 -3.7 67 69 A A T < 5 + 0 0 60 -3,-1.0 -3,-0.2 -4,-0.5 -4,-0.1 0.885 56.2 153.9 53.7 41.3 9.3 30.9 -2.8 68 70 A E < - 0 0 46 -5,-2.3 25,-0.3 -6,-0.1 -1,-0.2 -0.759 45.9-112.2-102.4 144.4 12.3 33.0 -4.1 69 71 A P - 0 0 25 0, 0.0 -65,-2.2 0, 0.0 2,-0.4 -0.431 30.1-148.4 -74.1 157.1 15.9 32.6 -3.0 70 72 A V E -bc 4 95A 0 24,-2.4 26,-2.4 -67,-0.2 2,-0.5 -0.987 16.2-162.1-130.8 131.7 17.6 35.3 -1.0 71 73 A I E -bc 5 96A 0 -67,-2.9 -65,-2.7 -2,-0.4 2,-0.5 -0.976 30.2-167.1-103.1 123.8 21.2 36.5 -0.8 72 74 A L E +bc 6 97A 2 24,-2.9 26,-2.1 -2,-0.5 2,-0.6 -0.958 31.7 174.5-130.6 121.3 21.3 38.5 2.5 73 75 A N E -b 7 0A 7 -67,-2.6 -65,-2.9 -2,-0.5 -62,-0.1 -0.887 13.6-179.3-112.9 91.5 23.9 40.8 4.0 74 76 A A > - 0 0 0 -2,-0.6 3,-1.3 1,-0.2 -67,-0.1 0.457 21.1-151.5 -75.2 1.8 22.0 42.0 7.1 75 77 A G G > S- 0 0 14 1,-0.3 3,-1.9 -67,-0.2 4,-0.3 -0.363 70.8 -9.7 62.0-140.8 24.8 44.3 8.3 76 78 A G G > S+ 0 0 35 -67,-0.4 3,-1.5 1,-0.3 4,-0.4 0.727 128.6 70.6 -60.2 -28.4 24.9 44.8 12.1 77 79 A L G X> S+ 0 0 29 -3,-1.3 4,-2.5 1,-0.3 3,-0.5 0.656 80.1 78.8 -66.4 -19.4 21.6 42.9 12.5 78 80 A T G <4 S+ 0 0 0 -3,-1.9 36,-2.2 1,-0.2 37,-0.5 0.897 102.6 35.7 -47.2 -41.7 23.4 39.8 11.5 79 81 A H G <4 S+ 0 0 28 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.2 0.504 129.9 28.8 -97.4 -8.1 24.8 39.7 15.1 80 82 A T T <4 S+ 0 0 94 -3,-0.5 2,-0.7 -4,-0.4 -2,-0.2 0.625 87.9 95.1-131.0 -24.7 21.7 41.0 17.0 81 83 A S X + 0 0 6 -4,-2.5 4,-0.8 1,-0.2 -1,-0.1 -0.738 24.3 167.0 -97.0 114.1 18.3 40.3 15.4 82 84 A V H > S+ 0 0 69 -2,-0.7 4,-2.6 2,-0.2 5,-0.2 0.839 84.2 62.5 -77.1 -37.9 16.2 37.2 16.3 83 85 A A H > S+ 0 0 42 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.911 103.5 47.4 -51.8 -45.9 13.3 38.8 14.4 84 86 A L H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.886 110.8 51.7 -68.4 -36.4 15.2 38.7 11.1 85 87 A R H X S+ 0 0 77 -4,-0.8 4,-1.7 2,-0.2 -1,-0.2 0.905 108.0 51.6 -64.1 -44.6 16.2 35.1 11.8 86 88 A D H < S+ 0 0 102 -4,-2.6 4,-0.5 2,-0.2 -2,-0.2 0.884 110.5 49.2 -57.9 -42.8 12.5 34.1 12.5 87 89 A A H >< S+ 0 0 6 -4,-2.1 3,-1.0 1,-0.2 4,-0.2 0.924 113.0 47.0 -62.8 -44.9 11.5 35.8 9.1 88 90 A C H >< S+ 0 0 4 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.733 95.5 71.9 -70.0 -26.8 14.2 33.9 7.2 89 91 A A T 3< S+ 0 0 67 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.704 93.3 61.0 -62.1 -19.8 13.4 30.5 8.8 90 92 A E T < S+ 0 0 116 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.648 76.7 112.7 -74.0 -24.6 10.2 30.7 6.6 91 93 A L < - 0 0 23 -3,-1.5 -27,-0.1 -4,-0.2 4,-0.1 -0.332 43.9-173.6 -60.2 132.9 12.2 30.8 3.4 92 94 A S + 0 0 95 -29,-0.2 -1,-0.2 -28,-0.2 3,-0.1 0.704 69.5 63.0 -97.0 -30.9 11.7 27.6 1.3 93 95 A A S S- 0 0 21 -25,-0.3 -25,-0.1 -30,-0.2 -26,-0.1 -0.363 108.1 -63.7 -81.9 174.9 14.3 28.5 -1.4 94 96 A P - 0 0 41 0, 0.0 -24,-2.4 0, 0.0 2,-0.5 -0.291 40.0-155.8 -66.6 143.4 18.0 28.9 -0.5 95 97 A L E -c 70 0A 7 -26,-0.2 25,-3.4 23,-0.2 26,-1.1 -0.989 9.7-169.5-113.9 118.8 19.3 31.6 1.9 96 98 A I E -cd 71 121A 8 -26,-2.4 -24,-2.9 -2,-0.5 2,-0.4 -0.968 11.8-147.4-113.3 119.8 22.9 32.6 1.3 97 99 A E E -cd 72 122A 4 24,-2.3 26,-2.8 -2,-0.6 2,-0.4 -0.720 19.8-172.7 -82.7 131.4 24.5 34.8 4.0 98 100 A V E - d 0 123A 0 -26,-2.1 2,-0.4 -2,-0.4 26,-0.2 -0.995 13.5-179.1-132.7 131.3 27.1 37.2 2.6 99 101 A H E - d 0 124A 11 24,-2.1 26,-1.1 -2,-0.4 27,-0.6 -1.000 19.4-152.4-126.9 132.1 29.5 39.5 4.3 100 102 A I S S+ 0 0 11 -2,-0.4 27,-1.9 24,-0.2 -1,-0.1 0.965 83.3 52.4 -65.5 -52.0 31.9 41.7 2.4 101 103 A S S S- 0 0 20 25,-0.1 2,-1.3 24,-0.1 24,-1.2 -0.349 99.9-101.2 -79.7 160.1 34.5 41.8 5.2 102 104 A N > - 0 0 79 23,-0.3 3,-2.1 22,-0.2 -1,-0.1 -0.724 35.3-167.9 -80.0 95.1 36.0 38.8 7.0 103 105 A V G > S+ 0 0 11 -2,-1.3 3,-1.0 1,-0.3 7,-0.2 0.732 81.8 63.2 -59.2 -22.7 33.8 38.9 10.2 104 106 A H G 3 S+ 0 0 88 1,-0.2 -1,-0.3 -3,-0.1 7,-0.1 0.554 98.0 55.9 -81.8 -5.3 36.1 36.4 11.9 105 107 A A G < S+ 0 0 78 -3,-2.1 -1,-0.2 5,-0.1 -2,-0.2 0.199 105.1 59.8-106.2 13.3 39.1 38.7 11.7 106 108 A R S < S- 0 0 83 -3,-1.0 2,-0.1 1,-0.3 -3,-0.1 -0.087 105.0 -25.5-117.7-148.0 37.3 41.6 13.6 107 109 A E > - 0 0 89 1,-0.1 3,-1.6 -2,-0.1 -1,-0.3 -0.396 60.3-115.5 -71.3 151.6 35.8 41.8 17.0 108 110 A E G > S+ 0 0 115 1,-0.3 3,-1.7 2,-0.2 4,-0.1 0.815 112.2 65.3 -53.2 -38.2 34.5 38.7 18.8 109 111 A F G > S+ 0 0 115 1,-0.3 3,-0.7 2,-0.1 -1,-0.3 0.785 96.6 57.7 -61.4 -26.1 30.9 39.9 18.7 110 112 A R G < S+ 0 0 59 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.535 88.6 74.8 -77.9 -9.3 31.0 39.7 14.9 111 113 A R G < S+ 0 0 121 -3,-1.7 2,-0.5 -4,-0.3 -1,-0.2 0.391 86.0 73.1 -88.2 5.0 31.9 36.0 14.9 112 114 A H < - 0 0 113 -3,-0.7 2,-0.4 -4,-0.1 -1,-0.0 -0.992 60.6-176.9-121.1 126.6 28.3 35.0 15.9 113 115 A S - 0 0 26 -2,-0.5 -34,-0.2 1,-0.1 -35,-0.1 -0.989 23.6-156.6-118.4 128.4 25.5 35.2 13.4 114 116 A Y S S+ 0 0 101 -36,-2.2 4,-0.2 -2,-0.4 -35,-0.1 0.594 98.3 54.1 -71.3 -13.6 21.9 34.5 14.2 115 117 A L S >> S+ 0 0 2 -37,-0.5 3,-1.4 2,-0.1 4,-1.3 0.814 87.6 73.2 -90.8 -34.4 21.4 33.8 10.5 116 118 A S G >4 S+ 0 0 44 1,-0.3 3,-0.5 2,-0.2 -2,-0.1 0.850 90.4 59.1 -54.0 -41.0 24.2 31.2 9.7 117 119 A P G 34 S+ 0 0 89 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.784 116.3 33.8 -61.3 -27.2 22.4 28.3 11.5 118 120 A I G <4 S+ 0 0 54 -3,-1.4 -2,-0.2 -4,-0.2 -23,-0.2 0.525 99.4 98.2-104.8 -6.3 19.4 28.6 9.2 119 121 A A S << S- 0 0 15 -4,-1.3 -23,-0.2 -3,-0.5 3,-0.1 -0.335 75.6-129.5 -75.8 160.2 21.2 29.7 6.0 120 122 A T S S- 0 0 79 -25,-3.4 2,-0.3 1,-0.3 -24,-0.2 0.915 85.3 -26.5 -69.6 -47.4 22.0 27.3 3.3 121 123 A G E -d 96 0A 29 -26,-1.1 -24,-2.3 2,-0.0 2,-0.3 -0.934 60.2-127.1-156.8 179.1 25.6 28.6 3.3 122 124 A V E -d 97 0A 63 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.992 8.9-166.9-139.9 135.9 27.7 31.6 4.1 123 125 A I E +d 98 0A 34 -26,-2.8 -24,-2.1 -2,-0.3 2,-0.3 -1.000 20.2 170.9-122.8 122.6 30.4 33.6 2.2 124 126 A V E +d 99 0A 36 -2,-0.4 -22,-0.2 -26,-0.2 -24,-0.2 -0.988 53.5 13.8-131.0 147.6 32.5 36.0 4.1 125 127 A G S S+ 0 0 32 -24,-1.2 -23,-0.3 -26,-1.1 -25,-0.2 0.452 84.2 109.4 81.5 4.1 35.6 38.1 3.4 126 128 A L S > S- 0 0 101 -27,-0.6 3,-0.6 1,-0.3 4,-0.2 0.157 75.1-133.9 -99.0 17.3 35.6 37.7 -0.4 127 129 A G T > - 0 0 23 -27,-1.9 3,-1.6 -28,-0.2 -1,-0.3 -0.210 61.2 -26.8 69.4-157.7 34.6 41.3 -0.9 128 130 A I T >> S+ 0 0 22 1,-0.3 3,-1.6 -106,-0.2 4,-0.8 0.810 128.7 74.4 -62.8 -28.4 31.8 42.3 -3.4 129 131 A Q H <> S+ 0 0 115 -3,-0.6 4,-2.5 1,-0.3 -1,-0.3 0.740 77.8 76.8 -58.9 -21.6 32.5 39.1 -5.4 130 132 A G H <> S+ 0 0 2 -3,-1.6 4,-2.3 1,-0.2 -1,-0.3 0.881 93.1 51.8 -54.3 -37.7 30.8 37.1 -2.6 131 133 A Y H <> S+ 0 0 1 -3,-1.6 4,-2.1 -4,-0.3 -1,-0.2 0.909 110.1 47.9 -64.6 -41.9 27.5 38.3 -4.0 132 134 A L H X S+ 0 0 22 -4,-0.8 4,-1.8 2,-0.2 -2,-0.2 0.871 110.5 50.9 -66.1 -38.4 28.5 37.1 -7.5 133 135 A L H X S+ 0 0 63 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.912 108.5 52.4 -70.0 -37.4 29.6 33.8 -6.1 134 136 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.916 107.6 52.9 -60.9 -42.2 26.2 33.4 -4.3 135 137 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.898 108.1 51.0 -57.4 -39.9 24.5 34.1 -7.6 136 138 A R H X S+ 0 0 101 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.867 107.2 51.2 -71.4 -38.3 26.5 31.4 -9.3 137 139 A Y H X S+ 0 0 83 -4,-2.1 4,-0.8 2,-0.2 -1,-0.2 0.948 111.8 48.8 -57.6 -48.8 25.6 28.8 -6.6 138 140 A L H < S+ 0 0 11 -4,-2.2 3,-0.5 1,-0.2 -2,-0.2 0.876 109.8 52.1 -61.1 -36.3 21.9 29.7 -7.1 139 141 A A H >< S+ 0 0 20 -4,-2.1 3,-0.7 1,-0.2 -1,-0.2 0.880 112.0 45.4 -67.4 -38.3 22.3 29.4 -10.9 140 142 A E H 3< S+ 0 0 137 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.506 106.3 62.7 -81.5 -3.9 23.9 25.9 -10.6 141 143 A H T 3< 0 0 120 -4,-0.8 -1,-0.2 -3,-0.5 -2,-0.1 0.077 360.0 360.0-114.3 26.7 21.2 24.8 -8.1 142 144 A V < 0 0 149 -3,-0.7 -1,-0.2 -141,-0.0 -2,-0.1 0.270 360.0 360.0-125.8 360.0 18.2 25.1 -10.4