==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 19-JAN-12 4DDT . COMPND 2 MOLECULE: REVERSE GYRASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR M.G.RUDOLPH,D.KLOSTERMEIER . 1102 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51514.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 758 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 9.8 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 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 . 95 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 371 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 1.5 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 2 2 2 1 2 6 8 3 3 3 2 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 3 3 4 3 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 PARALLEL BRIDGES PER LADDER . 6 3 6 1 3 2 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 6 1 1 1 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 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 2 A A 0 0 54 0, 0.0 714,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 40.7 -19.2 4.1 -61.2 2 3 A V - 0 0 3 2,-0.1 0, 0.0 716,-0.0 0, 0.0 0.346 360.0-126.1-120.0 -4.2 -16.6 6.4 -62.8 3 4 A N + 0 0 40 1,-0.2 2,-0.2 608,-0.1 15,-0.0 0.934 59.0 139.0 56.4 54.1 -15.3 3.8 -65.2 4 5 A S - 0 0 2 607,-0.2 15,-2.4 609,-0.0 2,-0.4 -0.528 45.9-123.5-115.3-173.6 -11.6 4.0 -64.2 5 6 A K E -Ab 18 613A 28 607,-1.8 609,-3.7 13,-0.2 2,-0.4 -0.985 13.9-162.8-144.0 125.7 -8.9 1.4 -63.7 6 7 A Y E > -Ab 17 614A 0 11,-2.2 11,-2.3 -2,-0.4 3,-0.7 -0.885 14.8-141.2-116.9 143.5 -6.7 0.7 -60.7 7 8 A H T 3 S+ 0 0 46 607,-0.8 3,-0.1 -2,-0.4 608,-0.1 0.714 92.3 25.6 -85.8 -27.3 -3.5 -1.4 -60.9 8 9 A H T 3 S+ 0 0 42 1,-0.1 -1,-0.2 8,-0.1 8,-0.2 -0.129 90.9 111.4-123.3 39.0 -3.2 -3.6 -57.8 9 10 A S < + 0 0 0 -3,-0.7 2,-0.4 6,-0.2 7,-0.2 0.379 36.7 106.3-104.3 -0.2 -6.9 -3.7 -57.1 10 11 A C > - 0 0 1 5,-2.2 4,-0.7 -3,-0.1 7,-0.1 -0.718 55.4-153.7 -84.1 131.9 -7.9 -7.3 -57.8 11 12 A I T 4 S+ 0 0 4 -2,-0.4 -1,-0.1 15,-0.3 6,-0.0 0.794 87.0 31.9 -77.8 -29.3 -8.6 -9.2 -54.6 12 13 A N T 4 S+ 0 0 1 40,-0.1 40,-2.2 41,-0.1 42,-0.1 0.913 125.6 34.0 -93.4 -53.0 -7.8 -12.7 -55.9 13 14 A C T 4 S- 0 0 54 38,-0.2 -2,-0.1 39,-0.1 3,-0.1 0.572 94.5-129.7 -85.5 -9.9 -5.0 -12.4 -58.6 14 15 A G S < S+ 0 0 40 -4,-0.7 -3,-0.1 1,-0.2 2,-0.0 0.678 74.2 100.1 69.5 18.5 -3.3 -9.5 -56.9 15 16 A G S S- 0 0 21 1,-0.2 -5,-2.2 -7,-0.1 2,-0.3 0.024 76.7 -39.6-112.2-144.9 -3.3 -7.7 -60.2 16 17 A L + 0 0 62 -8,-0.2 2,-0.3 -7,-0.2 -9,-0.2 -0.639 52.5 167.2 -92.0 144.2 -5.2 -4.9 -62.1 17 18 A N E -A 6 0A 0 -11,-2.3 -11,-2.2 -2,-0.3 -8,-0.1 -0.943 29.3-104.2-147.6 167.9 -9.0 -4.4 -62.0 18 19 A T E > -A 5 0A 16 -2,-0.3 4,-1.6 -13,-0.2 -13,-0.2 -0.409 25.9-114.7 -94.7 170.1 -11.6 -1.9 -63.0 19 20 A D H > S+ 0 0 0 -15,-2.4 4,-2.4 1,-0.2 5,-0.2 0.974 112.8 53.1 -61.8 -58.9 -13.7 0.6 -61.0 20 21 A E H > S+ 0 0 99 -16,-0.3 4,-0.7 1,-0.2 -1,-0.2 0.696 110.7 48.2 -54.1 -26.2 -17.1 -1.1 -61.8 21 22 A R H 4>S+ 0 0 13 2,-0.2 5,-3.3 1,-0.1 -1,-0.2 0.882 110.9 45.5 -88.5 -41.9 -15.9 -4.5 -60.6 22 23 A N H ><5S+ 0 0 0 -4,-1.6 3,-1.1 3,-0.2 -2,-0.2 0.825 109.4 58.7 -68.0 -30.8 -14.3 -3.6 -57.3 23 24 A E H 3<5S+ 0 0 59 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.881 109.1 43.9 -62.0 -37.0 -17.4 -1.5 -56.6 24 25 A R T 3<5S- 0 0 145 -4,-0.7 -1,-0.3 -5,-0.2 -2,-0.2 0.321 120.0-115.7 -87.9 6.5 -19.4 -4.7 -57.1 25 26 A G T < 5 + 0 0 7 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.800 69.5 137.5 66.3 31.8 -16.8 -6.5 -54.9 26 27 A L < - 0 0 16 -5,-3.3 -15,-0.3 1,-0.1 -1,-0.2 -0.659 54.6-113.8-107.1 159.7 -15.6 -8.8 -57.8 27 28 A P - 0 0 0 0, 0.0 -1,-0.1 0, 0.0 -17,-0.1 -0.241 54.2 -70.8 -75.5-179.4 -12.2 -9.9 -59.0 28 29 A C > - 0 0 4 1,-0.1 4,-1.8 -11,-0.1 -11,-0.1 -0.024 45.0-100.8 -69.6 175.0 -10.9 -8.8 -62.4 29 30 A E T 4 S+ 0 0 87 1,-0.2 -1,-0.1 2,-0.2 -12,-0.1 0.776 123.3 55.1 -66.3 -27.2 -12.2 -10.0 -65.8 30 31 A V T 4 S+ 0 0 118 1,-0.2 -1,-0.2 2,-0.2 -13,-0.1 0.912 110.1 43.4 -72.4 -44.5 -9.3 -12.4 -66.0 31 32 A C T 4 S+ 0 0 1 1,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.818 137.7 7.5 -70.4 -30.1 -10.1 -14.1 -62.7 32 33 A L < - 0 0 8 -4,-1.8 -1,-0.3 1,-0.1 -2,-0.2 -0.702 62.0-172.9-160.3 98.5 -13.8 -14.2 -63.5 33 34 A P + 0 0 59 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.889 65.0 78.2 -62.1 -50.0 -15.2 -13.2 -67.0 34 35 A E S S- 0 0 145 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 -0.206 74.1-137.7 -64.2 155.2 -18.9 -13.4 -66.2 35 36 A D S S+ 0 0 110 1,-0.2 -1,-0.1 -9,-0.0 -3,-0.0 0.904 87.4 40.6 -80.6 -45.3 -20.6 -10.5 -64.3 36 37 A S + 0 0 117 3,-0.0 2,-0.3 2,-0.0 -1,-0.2 -0.814 63.1 170.9-117.5 92.5 -22.8 -12.4 -61.9 37 38 A P - 0 0 38 0, 0.0 3,-0.2 0, 0.0 -5,-0.0 -0.703 35.4-133.6 -87.7 151.1 -21.5 -15.6 -60.2 38 39 A S S S+ 0 0 136 1,-0.3 2,-0.3 -2,-0.3 -2,-0.0 0.734 95.0 11.0 -74.9 -22.3 -23.6 -17.2 -57.4 39 40 A D > - 0 0 71 1,-0.1 4,-1.6 2,-0.0 -1,-0.3 -0.845 63.7-151.2-160.8 116.5 -20.4 -17.5 -55.3 40 41 A I H > S+ 0 0 21 -2,-0.3 4,-2.7 -3,-0.2 5,-0.2 0.889 95.2 53.0 -57.2 -45.2 -17.0 -16.0 -56.0 41 42 A Y H > S+ 0 0 35 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.966 113.9 37.9 -56.6 -60.6 -15.1 -18.7 -54.2 42 43 A R H > S+ 0 0 145 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.713 116.1 55.4 -70.3 -19.7 -16.5 -21.7 -56.0 43 44 A A H X S+ 0 0 22 -4,-1.6 4,-0.8 2,-0.2 -1,-0.2 0.918 108.5 45.8 -74.9 -47.3 -16.6 -19.8 -59.3 44 45 A L H <>S+ 0 0 0 -4,-2.7 5,-2.9 1,-0.2 6,-1.6 0.823 115.6 49.8 -60.3 -33.9 -12.8 -19.0 -59.0 45 46 A L H ><5S+ 0 0 82 -4,-1.9 3,-1.4 -5,-0.2 -2,-0.2 0.885 105.9 54.3 -71.7 -40.1 -12.4 -22.6 -58.1 46 47 A E H 3<5S+ 0 0 151 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.641 112.0 45.7 -71.9 -13.4 -14.4 -23.9 -61.1 47 48 A R T 3<5S- 0 0 116 -4,-0.8 -1,-0.3 -3,-0.2 -2,-0.2 0.048 112.3-114.7-117.3 24.0 -12.2 -21.9 -63.5 48 49 A K T < 5S+ 0 0 198 -3,-1.4 -3,-0.2 1,-0.1 -2,-0.1 0.857 89.8 105.0 46.5 48.3 -8.8 -22.9 -62.0 49 50 A T < + 0 0 15 -5,-2.9 -4,-0.2 -6,-0.1 -1,-0.1 0.498 33.5 127.3-130.4 -15.8 -8.2 -19.3 -60.9 50 51 A L + 0 0 11 -6,-1.6 -9,-0.0 1,-0.1 -37,-0.0 -0.297 27.8 131.4 -56.5 119.5 -8.7 -19.3 -57.2 51 52 A K > + 0 0 128 -2,-0.1 3,-0.9 0, 0.0 4,-0.3 0.373 69.8 5.8-132.6 -91.0 -5.6 -17.8 -55.5 52 53 A E T 3 S+ 0 0 107 -40,-2.2 4,-0.4 1,-0.2 3,-0.3 0.472 112.2 76.6 -89.8 0.6 -5.4 -15.1 -52.8 53 54 A Y T 3> S+ 0 0 44 1,-0.2 4,-1.5 2,-0.2 3,-0.3 0.622 80.6 75.8 -77.9 -13.5 -9.2 -14.9 -52.4 54 55 A R H <> S+ 0 0 112 -3,-0.9 4,-2.9 1,-0.2 5,-0.3 0.918 85.1 60.6 -60.4 -44.2 -8.7 -18.1 -50.5 55 56 A F H > S+ 0 0 81 -3,-0.3 4,-1.9 -4,-0.3 -1,-0.2 0.825 104.6 48.1 -54.7 -37.7 -7.3 -16.2 -47.5 56 57 A Y H > S+ 0 0 27 -4,-0.4 4,-2.7 -3,-0.3 -1,-0.2 0.891 112.4 47.3 -73.0 -41.1 -10.6 -14.3 -47.0 57 58 A H H X S+ 0 0 49 -4,-1.5 4,-2.7 2,-0.2 5,-0.3 0.966 114.2 47.3 -62.0 -53.5 -12.8 -17.3 -47.2 58 59 A E H X S+ 0 0 110 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.876 112.0 53.4 -53.2 -42.6 -10.5 -19.2 -44.8 59 60 A F H < S+ 0 0 8 -4,-1.9 4,-0.3 -5,-0.3 -2,-0.2 0.978 111.2 42.1 -56.9 -60.7 -10.6 -16.1 -42.6 60 61 A W H >X S+ 0 0 89 -4,-2.7 4,-2.7 1,-0.2 3,-0.9 0.900 117.2 47.4 -60.2 -44.2 -14.4 -15.8 -42.4 61 62 A N H 3X S+ 0 0 90 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.959 113.8 46.0 -59.4 -52.7 -15.0 -19.5 -41.9 62 63 A E H 3< S+ 0 0 79 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.344 114.0 52.5 -79.7 9.7 -12.3 -19.9 -39.2 63 64 A Y H <> S+ 0 0 9 -3,-0.9 4,-2.0 -4,-0.3 -1,-0.2 0.750 108.2 45.9 -99.4 -50.1 -13.7 -16.8 -37.5 64 65 A E H X S+ 0 0 94 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.657 106.6 62.5 -68.5 -14.7 -17.3 -17.9 -37.4 65 66 A D H X S+ 0 0 72 -4,-1.4 4,-2.3 -5,-0.2 -1,-0.2 0.925 106.4 44.2 -67.0 -47.4 -16.0 -21.2 -36.1 66 67 A F H > S+ 0 0 0 -3,-0.2 4,-2.3 -4,-0.2 -2,-0.2 0.868 115.2 50.2 -60.9 -38.3 -14.7 -19.2 -33.1 67 68 A R H X S+ 0 0 86 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.961 112.0 43.9 -67.6 -52.9 -18.0 -17.4 -32.9 68 69 A S H X S+ 0 0 81 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.858 115.1 51.1 -61.2 -36.9 -20.2 -20.4 -33.0 69 70 A F H X S+ 0 0 16 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.913 110.6 47.8 -65.3 -44.1 -17.9 -22.1 -30.5 70 71 A F H < S+ 0 0 3 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.843 113.6 48.6 -64.3 -34.2 -18.0 -19.1 -28.2 71 72 A K H < S+ 0 0 103 -4,-2.2 3,-0.3 -5,-0.1 -1,-0.2 0.797 116.6 43.6 -76.4 -28.7 -21.8 -19.1 -28.5 72 73 A K H < S+ 0 0 172 -4,-1.6 2,-0.3 -5,-0.2 -2,-0.2 0.975 117.4 37.7 -80.9 -63.0 -22.0 -22.8 -27.8 73 74 A K S < S+ 0 0 61 -4,-2.4 2,-0.3 -5,-0.1 -1,-0.2 -0.036 127.8 27.1 -86.0 33.9 -19.6 -23.4 -24.9 74 75 A F S S- 0 0 95 -3,-0.3 -4,-0.0 -2,-0.3 0, 0.0 -0.899 103.8 -64.4-166.4-167.1 -20.6 -20.1 -23.2 75 76 A G S S- 0 0 57 -2,-0.3 -1,-0.2 1,-0.1 2,-0.2 0.976 79.1 -65.5 -59.4 -88.7 -23.5 -17.6 -23.0 76 77 A K S S- 0 0 153 1,-0.3 -1,-0.1 -3,-0.1 -4,-0.1 -0.545 77.8 -4.6-146.2-149.8 -24.2 -16.0 -26.3 77 78 A D S S- 0 0 63 -2,-0.2 -1,-0.3 1,-0.1 2,-0.1 -0.006 71.2 -97.8 -57.2 153.8 -23.0 -13.6 -29.0 78 79 A L - 0 0 0 1,-0.1 2,-0.1 4,-0.1 -1,-0.1 -0.411 31.3-125.2 -71.2 145.1 -19.7 -11.8 -28.8 79 80 A T > - 0 0 14 24,-0.1 4,-2.7 -2,-0.1 5,-0.2 -0.457 36.1 -97.3 -80.8 164.3 -19.5 -8.1 -27.7 80 81 A G H > S+ 0 0 1 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.874 124.6 49.5 -50.0 -46.8 -17.8 -5.6 -30.0 81 82 A Y H > S+ 0 0 18 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.904 114.4 45.2 -61.2 -43.1 -14.5 -5.8 -28.2 82 83 A Q H > S+ 0 0 15 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.836 109.7 56.2 -70.3 -32.8 -14.5 -9.6 -28.3 83 84 A R H X S+ 0 0 42 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.942 112.1 42.0 -62.3 -47.8 -15.6 -9.4 -32.0 84 85 A L H X S+ 0 0 4 -4,-2.6 4,-1.7 2,-0.2 5,-0.2 0.948 114.0 50.5 -63.5 -51.1 -12.5 -7.3 -32.8 85 86 A W H X S+ 0 0 2 -4,-2.7 4,-0.9 1,-0.2 -1,-0.2 0.861 111.5 50.2 -56.8 -37.4 -10.1 -9.4 -30.6 86 87 A A H >X S+ 0 0 0 -4,-2.2 4,-1.5 2,-0.2 3,-0.7 0.929 107.4 52.2 -65.2 -46.8 -11.4 -12.5 -32.3 87 88 A K H 3< S+ 0 0 10 -4,-2.3 4,-0.3 1,-0.3 -2,-0.2 0.765 113.9 44.8 -63.5 -23.6 -10.9 -11.0 -35.8 88 89 A R H 3<>S+ 0 0 5 -4,-1.7 5,-1.7 -5,-0.1 -1,-0.3 0.641 107.1 61.2 -87.9 -17.5 -7.3 -10.3 -34.7 89 90 A I H X<5S+ 0 0 7 -4,-0.9 3,-0.9 -3,-0.7 -2,-0.2 0.810 98.6 53.1 -82.1 -29.7 -6.9 -13.7 -33.1 90 91 A V T 3<5S+ 0 0 33 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.1 0.713 105.0 56.3 -79.0 -20.4 -7.4 -15.7 -36.3 91 92 A Q T 3 5S- 0 0 38 -4,-0.3 -1,-0.2 -5,-0.2 -2,-0.2 0.272 113.7-117.5 -93.6 9.4 -4.7 -13.8 -38.1 92 93 A G T < 5 + 0 0 28 -3,-0.9 -3,-0.2 1,-0.2 160,-0.1 0.707 62.0 153.8 65.7 22.1 -2.2 -14.6 -35.5 93 94 A K < - 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0 0 105 26,-0.1 2,-0.3 27,-0.1 -73,-0.2 -0.940 18.5-159.8-131.0 110.0 7.1 -21.6 -28.0 196 197 A F - 0 0 0 24,-2.5 -73,-0.2 -2,-0.4 55,-0.2 -0.704 17.2-152.3 -92.4 140.7 3.5 -20.8 -27.2 197 198 A D S S+ 0 0 34 -75,-2.3 54,-0.4 -2,-0.3 2,-0.3 0.430 89.8 26.6 -85.9 -0.1 0.9 -20.1 -30.0 198 199 A F E -f 123 0B 1 -76,-0.7 -74,-2.2 52,-0.1 2,-0.4 -0.868 61.2-177.2-164.9 124.0 -0.9 -17.9 -27.4 199 200 A V E -fh 124 252B 0 52,-2.5 54,-2.4 -2,-0.3 2,-0.5 -0.947 10.4-167.2-129.3 112.8 0.2 -15.9 -24.4 200 201 A F E -fh 125 253B 0 -76,-2.5 -74,-3.4 -2,-0.4 2,-0.5 -0.863 2.5-170.9-104.2 124.8 -2.4 -14.1 -22.4 201 202 A V E -fh 126 254B 4 52,-2.5 54,-0.9 -2,-0.5 3,-0.2 -0.942 8.2-175.0-119.1 113.1 -1.4 -11.6 -19.7 202 203 A D S S+ 0 0 40 -76,-2.2 2,-0.5 -2,-0.5 54,-0.2 0.828 79.9 36.8 -76.4 -34.1 -4.1 -10.3 -17.4 203 204 A D > - 0 0 44 -77,-0.3 4,-0.5 1,-0.2 -1,-0.2 -0.930 63.1-175.9-125.2 110.0 -2.0 -7.7 -15.7 204 205 A V H >> S+ 0 0 9 52,-0.7 3,-1.5 -2,-0.5 4,-1.4 0.950 85.0 46.2 -67.2 -53.7 0.6 -5.9 -17.8 205 206 A D H 34 S+ 0 0 36 51,-0.4 -1,-0.2 1,-0.3 4,-0.1 0.703 101.5 68.7 -67.3 -19.0 2.3 -3.8 -15.1 206 207 A A H 34 S+ 0 0 34 1,-0.2 -1,-0.3 2,-0.1 -2,-0.2 0.767 112.6 30.9 -67.7 -25.3 2.5 -6.9 -12.8 207 208 A V H X< S+ 0 0 8 -3,-1.5 3,-0.9 -4,-0.5 6,-0.2 0.611 104.4 76.1-105.1 -18.7 5.0 -8.3 -15.3 208 209 A L T 3< + 0 0 41 -4,-1.4 -2,-0.1 1,-0.3 -3,-0.1 0.297 67.9 91.2 -81.8 11.5 6.6 -5.1 -16.5 209 210 A K T 3 S+ 0 0 195 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.411 91.3 43.4 -85.4 3.0 8.6 -4.7 -13.2 210 211 A A X> - 0 0 29 -3,-0.9 3,-1.1 1,-0.1 4,-0.8 -0.940 64.5-151.1-152.1 126.1 11.5 -6.6 -14.9 211 212 A S H >> S+ 0 0 55 -2,-0.3 4,-2.5 1,-0.3 3,-0.7 0.845 98.5 70.0 -60.3 -35.2 13.0 -6.4 -18.4 212 213 A R H 3> S+ 0 0 177 1,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.824 96.8 52.7 -50.4 -35.7 13.9 -10.0 -18.0 213 214 A N H <> S+ 0 0 4 -3,-1.1 4,-2.2 -6,-0.2 -1,-0.3 0.821 106.6 50.9 -74.7 -32.9 10.2 -10.7 -18.3 214 215 A I H X S+ 0 0 13 -4,-2.2 4,-2.2 2,-0.2 3,-1.7 0.947 111.0 48.3 -61.4 -50.9 7.8 -13.1 -23.3 218 219 A L H 3X>S+ 0 0 0 -4,-2.6 5,-1.5 1,-0.3 4,-0.8 0.877 112.6 49.0 -58.0 -37.7 9.4 -12.3 -26.7 219 220 A M H 3<5S+ 0 0 27 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.465 109.6 56.0 -79.7 -0.6 11.4 -15.6 -26.3 220 221 A M H <45S+ 0 0 0 -3,-1.7 -24,-2.5 -4,-0.2 -2,-0.2 0.802 102.0 50.5 -96.7 -40.8 8.1 -17.3 -25.4 221 222 A V H <5S- 0 0 1 -4,-2.2 -2,-0.2 -26,-0.2 -3,-0.1 0.716 133.3 -84.9 -70.6 -19.9 6.0 -16.4 -28.5 222 223 A G T <5S+ 0 0 22 -4,-0.8 -3,-0.2 -5,-0.3 -4,-0.1 0.734 80.0 137.0 121.7 41.6 8.9 -17.7 -30.6 223 224 A I < - 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0 0 24 4,-1.6 3,-1.7 -2,-0.6 -1,-0.1 0.204 41.9 -70.8 -76.0-162.6 13.1 42.1 -56.3 1038 1039 A K T 3 S+ 0 0 198 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.728 133.9 47.3 -67.5 -24.3 14.1 44.3 -53.3 1039 1040 A Y T 3 S- 0 0 172 2,-0.1 -1,-0.3 0, 0.0 -2,-0.1 0.121 118.1-110.3-102.4 19.2 10.5 45.4 -52.6 1040 1041 A K < + 0 0 62 -3,-1.7 -37,-0.4 1,-0.2 2,-0.3 0.808 69.3 147.8 53.5 36.5 9.3 41.8 -52.8 1041 1042 A R - 0 0 41 -39,-0.1 -4,-1.6 -38,-0.1 2,-0.6 -0.696 51.9-111.9 -95.7 152.9 7.4 42.4 -56.0 1042 1043 A V E +MN10011036N 2 -41,-3.5 -41,-0.7 -2,-0.3 -6,-0.2 -0.755 41.2 170.5 -91.2 121.7 7.0 39.7 -58.7 1043 1044 A R E - N 01035N 52 -8,-2.7 -8,-2.9 -2,-0.6 -281,-0.1 -0.965 33.6-107.7-128.5 146.8 8.9 40.3 -61.9 1044 1045 A P E - N 01034N 10 0, 0.0 -10,-0.3 0, 0.0 2,-0.1 -0.376 29.0-132.9 -72.3 151.2 9.4 38.0 -64.9 1045 1046 A T > - 0 0 31 -12,-1.8 4,-2.6 1,-0.1 5,-0.2 -0.449 28.1-104.5 -90.9 172.3 12.8 36.5 -65.6 1046 1047 A R H > S+ 0 0 221 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.939 124.9 51.9 -59.6 -46.6 14.6 36.4 -69.0 1047 1048 A F H > S+ 0 0 48 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.928 110.5 47.8 -53.2 -51.9 13.6 32.7 -69.2 1048 1049 A G H > S+ 0 0 0 -16,-0.3 4,-2.9 2,-0.2 5,-0.3 0.910 110.6 50.1 -59.0 -47.3 10.0 33.5 -68.5 1049 1050 A V H X S+ 0 0 58 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.928 113.3 46.2 -59.9 -46.1 9.8 36.3 -71.0 1050 1051 A M H X S+ 0 0 101 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.942 114.0 48.7 -60.2 -48.6 11.2 34.2 -73.7 1051 1052 A V H X S+ 0 0 2 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.939 113.8 43.7 -59.0 -52.5 9.0 31.2 -72.9 1052 1053 A Y H X S+ 0 0 13 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.841 110.9 56.7 -65.3 -32.2 5.7 33.2 -72.8 1053 1054 A S H X S+ 0 0 43 -4,-2.0 4,-2.4 -5,-0.3 -1,-0.2 0.940 108.5 46.7 -62.0 -46.3 6.8 35.0 -75.9 1054 1055 A Y H X S+ 0 0 8 -4,-2.5 4,-2.0 1,-0.2 5,-0.4 0.924 113.3 50.1 -57.1 -45.9 7.1 31.7 -77.7 1055 1056 A L H X S+ 0 0 3 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.910 113.2 44.1 -61.1 -45.0 3.7 30.6 -76.3 1056 1057 A K H X S+ 0 0 86 -4,-2.7 4,-0.5 1,-0.2 -1,-0.2 0.878 113.8 51.1 -69.4 -38.1 1.9 33.7 -77.4 1057 1058 A E H < S+ 0 0 147 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.824 128.0 19.6 -70.9 -31.5 3.5 33.7 -80.8 1058 1059 A R H < S+ 0 0 138 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.821 137.2 21.4-106.2 -41.9 2.6 30.1 -81.5 1059 1060 A Y H < + 0 0 6 -4,-2.6 4,-0.3 -5,-0.4 -2,-0.2 -0.455 68.0 134.1-130.5 61.5 -0.2 29.0 -79.2 1060 1061 A E S >X S+ 0 0 89 -4,-0.5 4,-2.1 1,-0.2 3,-1.4 0.908 71.4 59.5 -75.2 -41.6 -2.1 32.1 -78.0 1061 1062 A K T 34 S+ 0 0 142 1,-0.3 -1,-0.2 2,-0.2 6,-0.1 0.800 106.1 48.8 -55.3 -32.1 -5.6 30.7 -78.6 1062 1063 A Y T 34 S+ 0 0 31 1,-0.1 -1,-0.3 5,-0.1 -2,-0.2 0.558 119.1 33.5 -89.2 -9.0 -5.0 27.8 -76.2 1063 1064 A V T <4 S+ 0 0 3 -3,-1.4 -2,-0.2 -4,-0.3 5,-0.1 0.700 83.4 109.8-123.2 -28.5 -3.6 29.7 -73.2 1064 1065 A T S >X S- 0 0 41 -4,-2.1 4,-1.4 3,-0.1 3,-0.7 0.051 78.3 -97.0 -55.6 166.3 -5.2 33.2 -72.9 1065 1066 A E H >> S+ 0 0 34 1,-0.2 4,-2.6 2,-0.2 3,-0.9 0.917 112.8 56.2 -53.1 -64.6 -7.6 34.0 -70.1 1066 1067 A E H 3> S+ 0 0 113 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.728 109.3 48.5 -48.5 -31.9 -11.1 33.6 -71.6 1067 1068 A T H <> S+ 0 0 10 -3,-0.7 4,-2.3 2,-0.2 -1,-0.3 0.905 113.0 47.0 -73.2 -42.5 -10.4 30.0 -72.6 1068 1069 A T H S+ 0 0 65 -4,-2.4 5,-2.7 1,-0.2 6,-1.5 0.827 107.5 54.1 -60.2 -32.7 -20.4 22.9 -63.8 1078 1079 A V H ><5S+ 0 0 3 -4,-1.5 3,-1.7 4,-0.2 -1,-0.2 0.904 102.6 57.1 -65.9 -41.4 -19.1 19.3 -64.0 1079 1080 A E H 3<5S+ 0 0 59 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.840 107.7 46.7 -59.2 -35.9 -18.5 19.2 -60.3 1080 1081 A R T 3<5S- 0 0 147 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.359 118.3-113.0 -87.7 4.4 -22.1 20.0 -59.6 1081 1082 A G T < 5S+ 0 0 42 -3,-1.7 -3,-0.2 2,-0.2 -2,-0.1 0.714 89.4 114.7 70.5 21.2 -23.2 17.4 -62.1 1082 1083 A E S - 0 0 105 -2,-0.4 4,-0.9 1,-0.1 -6,-0.1 -0.189 21.1-150.9 -58.1 145.1 -21.3 15.9 -68.6 1085 1086 A Y H > S+ 0 0 12 2,-0.2 4,-2.2 3,-0.1 5,-0.2 0.935 94.3 42.7 -85.3 -54.1 -18.0 14.4 -67.6 1086 1087 A Q H > S+ 0 0 29 1,-0.2 4,-2.1 2,-0.2 -476,-0.2 0.819 114.7 55.7 -63.1 -30.1 -17.2 12.1 -70.5 1087 1088 A A H > S+ 0 0 50 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.866 107.7 45.5 -72.1 -38.1 -18.3 15.0 -72.8 1088 1089 A T H X S+ 0 0 9 -4,-0.9 4,-2.6 2,-0.2 -2,-0.2 0.836 111.6 52.7 -75.0 -32.6 -15.9 17.5 -71.2 1089 1090 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.925 108.8 51.4 -61.4 -43.5 -13.1 15.0 -71.4 1090 1091 A R H X S+ 0 0 73 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.899 108.7 51.3 -57.2 -44.2 -14.1 14.6 -75.1 1091 1092 A L H X S+ 0 0 66 -4,-2.0 4,-2.1 2,-0.2 5,-0.2 0.963 110.0 48.1 -56.4 -55.6 -13.8 18.4 -75.4 1092 1093 A L H X S+ 0 0 2 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.868 113.6 48.4 -53.6 -41.5 -10.4 18.5 -73.9 1093 1094 A Y H >X S+ 0 0 57 -4,-2.4 4,-2.6 2,-0.2 3,-0.8 0.958 109.9 49.7 -66.0 -51.8 -9.2 15.7 -76.2 1094 1095 A E H 3< S+ 0 0 114 -4,-2.8 4,-0.5 1,-0.3 -1,-0.2 0.816 113.8 47.0 -58.2 -32.3 -10.6 17.3 -79.3 1095 1096 A E H 3< S+ 0 0 44 -4,-2.1 4,-0.4 -5,-0.2 -1,-0.3 0.648 113.5 47.4 -85.3 -15.7 -8.9 20.5 -78.4 1096 1097 A I H > S+ 0 0 35 -4,-0.5 4,-1.4 -5,-0.2 3,-0.6 0.683 104.8 61.2 -92.8 -22.1 -5.3 20.1 -82.7 1099 1100 A L T 34 S+ 0 0 2 -4,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.716 96.5 62.3 -74.5 -21.8 -2.4 21.2 -80.5 1100 1101 A M T 3< S+ 0 0 106 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.671 106.7 45.8 -75.1 -16.6 -0.6 18.0 -81.6 1101 1102 A E T <4 0 0 145 -3,-0.6 -2,-0.2 -4,-0.1 -1,-0.2 0.804 360.0 360.0 -94.9 -36.7 -0.7 19.4 -85.2 1102 1103 A E < 0 0 129 -4,-1.4 -2,-0.1 -43,-0.0 -3,-0.1 0.985 360.0 360.0 -58.9 360.0 0.4 23.0 -84.5