==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 13-JAN-11 3QBE . COMPND 2 MOLECULE: 3-DEHYDROQUINATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR W.C.CHENG,Y.H.WEN,W.C.WANG . 352 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15043.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 76.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 6.0 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 18 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 137 38.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 1 1 0 0 1 2 1 0 1 2 2 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 1 1 2 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 . 1 0 0 0 3 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 . 2 0 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 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 6 A A 0 0 150 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -62.8 13.8 -28.9 -4.4 2 7 A P - 0 0 40 0, 0.0 2,-0.3 0, 0.0 16,-0.2 -0.367 360.0-118.0 -73.6 163.9 11.0 -27.2 -2.5 3 8 A V E -A 17 0A 68 14,-2.1 14,-3.3 -2,-0.0 2,-0.4 -0.713 30.0-159.3 -88.7 141.1 7.6 -26.2 -4.0 4 9 A T E -A 16 0A 75 -2,-0.3 2,-0.6 12,-0.2 12,-0.2 -0.997 10.6-158.0-130.4 136.1 6.9 -22.5 -4.0 5 10 A V E -A 15 0A 15 10,-2.4 10,-2.4 -2,-0.4 2,-0.4 -0.960 18.9-143.1-106.4 121.5 3.5 -20.9 -4.2 6 11 A Q E -A 14 0A 103 -2,-0.6 2,-0.8 8,-0.2 -2,-0.0 -0.730 4.4-141.5 -85.0 131.5 3.8 -17.3 -5.4 7 12 A V E -A 13 0A 0 6,-3.0 2,-2.0 -2,-0.4 6,-1.3 -0.871 16.5-146.0 -92.3 108.9 1.4 -14.9 -3.9 8 13 A A + 0 0 67 -2,-0.8 2,-0.2 4,-0.2 -1,-0.1 -0.339 54.1 121.3 -84.2 57.5 0.5 -12.7 -6.9 9 14 A V S S- 0 0 35 -2,-2.0 219,-0.1 2,-0.2 220,-0.0 -0.386 77.7 -63.5 -98.5-173.1 0.1 -9.4 -5.1 10 15 A D S S+ 0 0 160 1,-0.3 -2,-0.1 -2,-0.2 3,-0.0 -0.924 133.9 18.9-124.3 104.3 2.2 -6.4 -6.0 11 16 A P S S- 0 0 96 0, 0.0 -1,-0.3 0, 0.0 -2,-0.2 0.574 104.3-134.6 -81.6 154.8 5.1 -7.1 -5.4 12 17 A P - 0 0 80 0, 0.0 -4,-0.2 0, 0.0 -2,-0.1 -0.314 19.0-162.1 -72.0 155.1 4.7 -10.9 -5.3 13 18 A Y E -A 7 0A 6 -6,-1.3 -6,-3.0 -8,-0.0 2,-0.3 -0.973 15.5-117.1-138.9 150.3 6.2 -13.0 -2.5 14 19 A P E -A 6 0A 35 0, 0.0 146,-2.0 0, 0.0 2,-0.6 -0.706 7.2-157.7 -93.0 144.9 6.9 -16.7 -2.2 15 20 A V E -Ab 5 160A 0 -10,-2.4 -10,-2.4 -2,-0.3 2,-0.5 -0.971 24.8-155.6-107.2 105.6 5.5 -19.3 0.2 16 21 A V E -Ab 4 161A 19 144,-3.2 146,-3.7 -2,-0.6 2,-0.5 -0.757 9.3-167.9 -89.7 122.6 8.2 -22.0 0.2 17 22 A I E +Ab 3 162A 9 -14,-3.3 -14,-2.1 -2,-0.5 2,-0.3 -0.943 36.0 97.5-112.0 118.1 7.1 -25.5 1.1 18 23 A G E - b 0 163A 9 144,-2.1 146,-2.4 -2,-0.5 2,-0.5 -0.951 68.4 -74.2-171.5-166.8 9.8 -28.1 1.8 19 24 A T S S+ 0 0 103 -2,-0.3 144,-0.1 1,-0.3 -2,-0.0 -0.955 101.1 6.8-119.4 127.5 11.8 -30.0 4.4 20 25 A G + 0 0 43 -2,-0.5 -1,-0.3 1,-0.1 3,-0.2 0.983 66.4 175.0 65.9 90.6 14.7 -28.3 6.2 21 26 A L > + 0 0 3 -3,-0.2 4,-2.0 1,-0.1 5,-0.1 0.243 47.0 102.9-112.0 10.0 14.5 -24.6 5.2 22 27 A L H > S+ 0 0 26 1,-0.2 4,-2.8 2,-0.2 -1,-0.1 0.898 81.0 55.7 -63.9 -39.7 17.2 -23.0 7.2 23 28 A D H > S+ 0 0 95 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.906 108.8 47.5 -53.5 -48.9 19.6 -22.9 4.2 24 29 A E H > S+ 0 0 68 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.832 110.9 51.9 -63.9 -33.6 16.9 -20.9 2.2 25 30 A L H >X S+ 0 0 2 -4,-2.0 4,-2.3 2,-0.2 3,-0.6 0.965 109.7 50.2 -66.0 -49.8 16.4 -18.6 5.2 26 31 A E H 3X S+ 0 0 26 -4,-2.8 4,-1.5 1,-0.3 -2,-0.2 0.928 112.2 45.3 -52.2 -55.6 20.2 -18.0 5.4 27 32 A D H 3< S+ 0 0 115 -4,-2.3 -1,-0.3 1,-0.2 4,-0.2 0.692 113.1 53.8 -62.3 -22.0 20.5 -17.1 1.6 28 33 A L H << S+ 0 0 67 -4,-0.8 3,-0.2 -3,-0.6 -1,-0.2 0.890 122.7 24.0 -81.0 -40.5 17.5 -15.0 1.9 29 34 A L H >< S+ 0 0 0 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.358 88.1 112.1-107.3 7.4 18.7 -12.8 4.8 30 35 A A T 3< S+ 0 0 21 -4,-1.5 -1,-0.2 1,-0.3 -3,-0.1 0.794 81.0 46.3 -48.5 -38.4 22.4 -13.3 4.3 31 36 A D T 3 S+ 0 0 151 -3,-0.2 -1,-0.3 -4,-0.2 2,-0.2 0.371 84.7 108.1 -94.8 3.2 22.9 -9.6 3.3 32 37 A R < - 0 0 53 -3,-2.0 28,-0.1 1,-0.1 62,-0.1 -0.559 62.0-143.9 -78.9 146.4 20.8 -7.9 6.0 33 38 A H S S+ 0 0 139 1,-0.2 27,-3.0 -2,-0.2 2,-0.3 0.850 83.6 16.9 -77.8 -33.8 22.9 -6.0 8.6 34 39 A K E -c 60 0A 54 25,-0.2 61,-1.5 59,-0.1 2,-0.3 -0.993 62.6-177.6-138.9 145.6 20.5 -6.9 11.5 35 40 A V E -cd 61 95A 0 25,-1.7 27,-2.8 -2,-0.3 2,-0.5 -0.994 9.8-159.6-143.7 134.7 17.8 -9.6 12.0 36 41 A A E -cd 62 96A 0 59,-1.9 61,-2.1 -2,-0.3 2,-0.7 -0.986 8.9-153.4-116.4 123.5 15.6 -10.1 15.0 37 42 A V E -cd 63 97A 0 25,-3.2 27,-3.6 -2,-0.5 2,-0.6 -0.855 9.1-160.1 -96.4 108.6 13.9 -13.6 15.4 38 43 A V E +cd 64 98A 0 59,-2.9 61,-2.3 -2,-0.7 2,-0.3 -0.836 24.3 170.1 -92.6 122.0 10.7 -13.2 17.4 39 44 A H E -cd 65 99A 0 25,-2.9 27,-2.8 -2,-0.6 61,-0.2 -0.953 37.7-115.1-139.6 154.3 9.7 -16.6 18.8 40 45 A Q > - 0 0 16 59,-1.6 3,-1.6 -2,-0.3 28,-0.1 -0.455 46.7-101.5 -77.2 159.0 7.4 -18.5 21.2 41 46 A P G > S+ 0 0 47 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.869 115.6 55.6 -60.0 -43.2 9.0 -20.2 24.2 42 47 A G G 3 S+ 0 0 79 1,-0.3 3,-0.3 2,-0.1 4,-0.2 0.592 104.2 60.3 -68.0 -0.8 9.2 -23.8 23.2 43 48 A L G <> + 0 0 35 -3,-1.6 4,-2.2 1,-0.2 -1,-0.3 0.239 64.5 114.3-110.7 19.8 11.0 -22.7 20.1 44 49 A A H <> S+ 0 0 27 -3,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.852 77.7 51.0 -53.0 -40.5 14.1 -21.1 21.8 45 50 A E H > S+ 0 0 176 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.872 110.3 45.2 -71.1 -42.4 16.4 -23.8 20.3 46 51 A T H > S+ 0 0 55 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.902 115.2 51.4 -65.5 -37.6 15.3 -23.5 16.7 47 52 A A H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.882 108.8 49.7 -62.7 -42.7 15.5 -19.7 17.1 48 53 A E H X S+ 0 0 40 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.892 110.6 50.6 -68.6 -38.8 19.0 -19.9 18.6 49 54 A E H X S+ 0 0 73 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.910 110.8 48.0 -65.1 -40.8 20.1 -22.1 15.7 50 55 A I H X S+ 0 0 4 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.970 111.3 51.9 -61.0 -46.3 18.7 -19.6 13.2 51 56 A R H X S+ 0 0 70 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.886 111.4 46.3 -54.8 -47.3 20.4 -16.8 15.1 52 57 A K H X S+ 0 0 111 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.904 110.0 51.6 -65.3 -45.3 23.8 -18.5 14.9 53 58 A R H X S+ 0 0 69 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.908 114.4 46.2 -60.2 -36.3 23.5 -19.4 11.2 54 59 A L H ><>S+ 0 0 2 -4,-2.5 5,-1.9 -5,-0.2 3,-1.2 0.942 109.3 50.9 -67.9 -50.9 22.8 -15.7 10.6 55 60 A A H ><5S+ 0 0 45 -4,-2.9 3,-1.6 1,-0.3 -1,-0.2 0.824 103.8 63.8 -55.3 -29.7 25.6 -14.4 12.8 56 61 A G H 3<5S+ 0 0 66 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.823 101.0 49.0 -65.1 -34.0 27.8 -16.8 10.7 57 62 A K T <<5S- 0 0 104 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.372 130.8 -96.2 -85.7 4.3 27.0 -14.8 7.6 58 63 A G T < 5S+ 0 0 65 -3,-1.6 2,-0.2 1,-0.3 -3,-0.2 0.544 75.8 144.7 94.7 8.8 27.9 -11.6 9.4 59 64 A V < - 0 0 6 -5,-1.9 2,-1.5 -8,-0.1 -1,-0.3 -0.563 58.2-124.9 -81.3 140.1 24.4 -10.5 10.5 60 65 A D E -c 34 0A 67 -27,-3.0 -25,-1.7 -2,-0.2 2,-0.4 -0.740 48.8-169.3 -80.8 96.0 24.0 -8.8 13.8 61 66 A A E +c 35 0A 12 -2,-1.5 2,-0.3 -27,-0.2 -25,-0.2 -0.802 17.1 174.3-105.6 132.1 21.4 -11.4 14.8 62 67 A H E -c 36 0A 59 -27,-2.8 -25,-3.2 -2,-0.4 2,-0.4 -0.907 19.0-145.1-129.2 155.8 19.1 -11.4 17.9 63 68 A R E -c 37 0A 107 -2,-0.3 2,-0.5 -27,-0.2 -25,-0.2 -0.946 9.3-160.8-124.2 143.8 16.2 -13.5 19.2 64 69 A I E -c 38 0A 5 -27,-3.6 -25,-2.9 -2,-0.4 2,-0.5 -0.983 8.5-149.5-129.5 117.2 13.3 -12.1 21.0 65 70 A E E -c 39 0A 97 -2,-0.5 -25,-0.2 -27,-0.2 -27,-0.1 -0.751 16.9-176.0 -93.7 129.1 11.2 -14.4 23.1 66 71 A I - 0 0 2 -27,-2.8 6,-0.1 -2,-0.5 5,-0.1 -0.815 36.2 -82.2-117.8 162.8 7.5 -13.6 23.5 67 72 A P - 0 0 53 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 -0.154 55.6 -97.8 -60.2 159.1 4.8 -15.3 25.6 68 73 A D S >> S- 0 0 93 3,-0.1 4,-0.8 -28,-0.1 3,-0.8 -0.273 74.6 -22.2 -75.4 159.9 3.2 -18.4 24.1 69 74 A A G >4 S- 0 0 51 1,-0.2 3,-1.0 2,-0.2 4,-0.2 0.088 125.3 -5.9 53.5-133.5 -0.1 -18.4 22.3 70 75 A E G >4 S+ 0 0 74 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 0.780 126.3 67.0 -71.7 -23.2 -2.7 -15.6 22.7 71 76 A A G X4 S+ 0 0 57 -3,-0.8 3,-1.0 1,-0.3 -1,-0.3 0.799 92.3 65.2 -62.2 -27.6 -0.7 -14.0 25.5 72 77 A G G << S+ 0 0 0 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.625 95.5 54.5 -71.4 -15.1 1.9 -13.2 22.8 73 78 A K G < S+ 0 0 13 -3,-1.6 70,-3.1 -4,-0.2 -1,-0.2 0.233 78.0 122.9-100.3 3.8 -0.4 -10.8 20.8 74 79 A D B X> S-g 143 0B 67 -3,-1.0 4,-1.5 68,-0.2 3,-1.4 -0.466 73.9-114.7 -71.8 149.3 -1.3 -8.5 23.7 75 80 A L H 3> S+ 0 0 83 68,-1.5 4,-2.5 1,-0.3 3,-0.3 0.891 115.0 56.6 -50.1 -49.3 -0.5 -4.7 23.3 76 81 A P H 3> S+ 0 0 95 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.839 105.2 54.0 -54.4 -30.2 2.2 -4.8 26.1 77 82 A V H <> S+ 0 0 17 -3,-1.4 4,-2.7 2,-0.2 -2,-0.2 0.924 108.1 46.3 -69.8 -42.4 4.0 -7.5 24.2 78 83 A V H X S+ 0 0 0 -4,-1.5 4,-2.7 -3,-0.3 -1,-0.2 0.895 110.2 56.1 -68.3 -32.0 4.2 -5.5 21.0 79 84 A G H X S+ 0 0 20 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.932 108.6 47.6 -58.5 -48.9 5.4 -2.5 23.3 80 85 A F H X S+ 0 0 85 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.923 110.0 51.6 -60.4 -47.6 8.2 -4.8 24.5 81 86 A I H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.925 109.9 49.6 -57.2 -47.3 9.1 -5.8 20.9 82 87 A W H X S+ 0 0 76 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.938 109.7 50.4 -54.9 -53.6 9.3 -2.1 19.8 83 88 A E H X S+ 0 0 144 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.882 113.3 47.7 -52.0 -42.3 11.5 -1.2 22.8 84 89 A V H X S+ 0 0 6 -4,-2.4 4,-3.0 2,-0.2 5,-0.2 0.906 108.1 51.8 -67.5 -44.5 13.8 -4.2 21.8 85 90 A L H X>S+ 0 0 0 -4,-2.6 5,-2.6 2,-0.2 4,-1.2 0.907 113.9 48.1 -56.8 -43.6 14.0 -3.4 18.1 86 91 A G H ><5S+ 0 0 35 -4,-2.5 3,-0.6 3,-0.2 -2,-0.2 0.972 111.1 47.4 -57.0 -58.3 15.0 0.2 19.3 87 92 A R H 3<5S+ 0 0 201 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.923 116.4 45.3 -51.7 -50.9 17.7 -1.0 21.8 88 93 A I H 3<5S- 0 0 18 -4,-3.0 -1,-0.3 -5,-0.1 -2,-0.2 0.695 111.7-125.8 -63.2 -28.6 19.1 -3.4 19.0 89 94 A G T <<5 - 0 0 38 -4,-1.2 2,-0.2 -3,-0.6 -3,-0.2 0.862 34.1-173.4 81.2 38.3 18.9 -0.6 16.4 90 95 A I < - 0 0 4 -5,-2.6 -1,-0.2 -6,-0.1 2,-0.1 -0.465 13.7-161.0 -63.8 125.8 16.8 -2.4 13.9 91 96 A G > - 0 0 20 -2,-0.2 3,-1.5 -57,-0.1 -57,-0.1 -0.445 32.8 -87.1-107.0-174.2 16.7 -0.1 10.8 92 97 A R T 3 S+ 0 0 180 1,-0.3 28,-0.3 -2,-0.1 -2,-0.1 0.773 126.2 44.6 -65.4 -27.0 14.6 0.4 7.7 93 98 A K T 3 S+ 0 0 165 26,-0.1 -1,-0.3 2,-0.1 -60,-0.1 0.450 98.4 94.0 -93.3 0.8 16.7 -2.1 5.7 94 99 A D < - 0 0 11 -3,-1.5 26,-0.9 -62,-0.1 2,-0.3 -0.030 64.2-134.5 -83.3-171.3 16.8 -4.7 8.4 95 100 A A E -de 35 120A 0 -61,-1.5 -59,-1.9 24,-0.1 2,-0.3 -0.990 8.5-147.3-149.4 155.7 14.4 -7.7 9.0 96 101 A L E -de 36 121A 0 24,-2.0 26,-2.3 -2,-0.3 2,-0.4 -0.814 11.9-155.9-113.7 152.9 12.4 -9.7 11.5 97 102 A V E -de 37 122A 0 -61,-2.1 -59,-2.9 -2,-0.3 2,-0.4 -0.993 8.8-149.2-127.3 128.0 11.7 -13.4 11.4 98 103 A S E -de 38 123A 0 24,-2.8 26,-2.4 -2,-0.4 2,-0.4 -0.881 13.4-174.6 -95.4 142.2 8.7 -14.9 13.1 99 104 A L E +de 39 124A 4 -61,-2.3 -59,-1.6 -2,-0.4 2,-0.3 -0.934 46.3 37.5-139.7 111.0 8.9 -18.4 14.5 100 105 A G E S- e 0 125A 0 24,-1.7 26,-2.1 -2,-0.4 27,-0.5 -0.983 87.8 -33.4 147.8-167.9 5.8 -20.1 15.9 101 106 A G S >> S- 0 0 5 -2,-0.3 4,-1.8 24,-0.2 3,-1.2 -0.081 79.2 -70.0 -79.0-171.3 2.0 -20.4 15.5 102 107 A G H 3> S+ 0 0 13 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.729 129.0 58.0 -56.4 -34.5 -0.5 -17.9 14.3 103 108 A A H 3> S+ 0 0 9 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.838 108.3 47.1 -66.0 -37.6 -0.2 -15.6 17.3 104 109 A A H <> S+ 0 0 0 -3,-1.2 4,-2.6 2,-0.2 5,-0.4 0.890 112.4 47.3 -69.3 -46.1 3.6 -15.2 16.8 105 110 A T H X S+ 0 0 2 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.941 114.8 49.6 -66.0 -41.0 3.3 -14.5 13.0 106 111 A D H X S+ 0 0 28 -4,-2.4 4,-2.3 -5,-0.2 35,-0.6 0.938 117.1 37.6 -60.4 -51.6 0.5 -11.9 13.8 107 112 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.913 119.3 46.7 -72.7 -41.0 2.3 -10.0 16.6 108 113 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.871 114.6 50.8 -62.7 -42.2 5.8 -10.1 14.9 109 114 A G H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.4 -2,-0.2 0.903 110.1 47.7 -61.5 -41.6 4.0 -9.1 11.7 110 115 A F H X S+ 0 0 19 -4,-2.3 4,-1.5 31,-0.3 -2,-0.2 0.904 112.3 49.9 -68.7 -40.3 2.2 -6.1 13.4 111 116 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 3,-0.2 0.914 112.5 46.6 -61.5 -45.3 5.5 -5.1 15.0 112 117 A A H < S+ 0 0 0 -4,-2.4 7,-2.0 1,-0.2 -2,-0.2 0.888 110.7 55.1 -64.8 -35.9 7.3 -5.3 11.5 113 118 A A H < S+ 0 0 13 -4,-2.5 -1,-0.2 5,-0.2 -2,-0.2 0.835 119.1 30.6 -63.4 -34.0 4.4 -3.3 10.0 114 119 A T H >< S+ 0 0 52 -4,-1.5 3,-1.6 -3,-0.2 2,-0.5 0.610 87.6 104.7-108.6 -17.2 4.7 -0.4 12.5 115 120 A W G >< S- 0 0 51 -4,-2.0 3,-2.5 1,-0.3 -4,-0.0 -0.586 113.9 -15.8 -70.2 114.4 8.4 -0.3 13.3 116 121 A L G 3 S- 0 0 68 -2,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.786 126.2 -64.6 59.5 26.7 9.7 2.8 11.4 117 122 A R G < S- 0 0 221 -3,-1.6 -1,-0.3 2,-0.0 -2,-0.2 0.604 118.1 -7.0 70.0 16.4 6.5 2.5 9.5 118 123 A G < - 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