==== 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 HYDROLASE 19-JAN-12 4DDW . 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) . 50947.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 754 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 74 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 105 9.5 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 . 1 0.1 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 . 1 0.1 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 . 94 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 379 34.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 2.1 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 4 0 2 1 5 8 1 5 3 1 4 0 0 0 0 1 0 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 4 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 5 4 1 3 2 1 0 0 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 . 2 4 1 1 2 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 2 A A 0 0 54 0, 0.0 2,-0.7 0, 0.0 19,-0.1 0.000 360.0 360.0 360.0 120.2 -39.2 25.5 -7.3 2 3 A V - 0 0 2 1,-0.1 2,-1.5 17,-0.0 17,-0.1 -0.760 360.0-112.3 -83.3 118.9 -36.9 23.7 -9.8 3 4 A N S S+ 0 0 54 -2,-0.7 2,-0.3 16,-0.1 -1,-0.1 -0.240 74.3 117.3 -55.7 85.3 -36.1 20.3 -8.3 4 5 A S - 0 0 2 -2,-1.5 15,-1.7 607,-0.2 2,-0.4 -0.936 55.6-127.9-149.9 165.7 -32.4 20.9 -7.6 5 6 A K E -Ab 18 613A 35 607,-2.7 609,-2.9 -2,-0.3 2,-0.4 -0.945 12.7-154.0-123.4 142.5 -29.7 21.1 -5.0 6 7 A Y E > -Ab 17 614A 0 11,-2.4 11,-1.9 -2,-0.4 3,-1.0 -0.967 12.7-141.5-122.2 131.2 -27.1 23.9 -4.4 7 8 A H T 3 S+ 0 0 33 607,-1.0 608,-0.1 -2,-0.4 3,-0.1 0.774 94.9 20.7 -63.9 -36.0 -23.8 23.2 -2.7 8 9 A H T 3 S+ 0 0 40 8,-0.1 -1,-0.3 1,-0.1 8,-0.2 -0.280 90.1 109.7-129.9 49.8 -23.4 26.4 -0.6 9 10 A S < + 0 0 0 -3,-1.0 7,-0.2 6,-0.6 -2,-0.1 0.749 36.9 114.2-100.3 -28.2 -26.9 27.7 -0.3 10 11 A C > - 0 0 0 5,-1.2 4,-0.5 -4,-0.3 7,-0.1 -0.176 55.1-148.2 -54.9 134.3 -27.9 27.2 3.4 11 12 A I T 4 S+ 0 0 1 1,-0.1 -1,-0.1 2,-0.1 15,-0.0 0.745 91.5 30.2 -75.3 -24.4 -28.4 30.5 5.3 12 13 A N T 4 S+ 0 0 0 40,-0.1 40,-0.5 41,-0.1 41,-0.1 0.779 130.6 25.4-110.4 -35.0 -27.3 29.1 8.6 13 14 A C T 4 S- 0 0 36 38,-0.1 -2,-0.1 39,-0.1 3,-0.1 0.571 85.8-137.6-108.7 -13.4 -24.8 26.3 8.1 14 15 A G < + 0 0 24 -4,-0.5 3,-0.1 1,-0.1 -3,-0.1 0.339 68.8 109.2 75.7 -8.6 -23.4 27.4 4.8 15 16 A G S S- 0 0 26 1,-0.2 -5,-1.2 -7,-0.1 -6,-0.6 0.386 79.7 -40.1 -77.0-145.9 -23.4 23.8 3.6 16 17 A L + 0 0 70 -8,-0.2 2,-0.3 -7,-0.2 -9,-0.2 -0.706 60.1 167.3 -92.1 131.4 -25.7 22.1 1.1 17 18 A N E -A 6 0A 1 -11,-1.9 -11,-2.4 -2,-0.4 -8,-0.1 -0.934 31.0-108.2-136.5 161.1 -29.4 22.9 0.9 18 19 A T E > -A 5 0A 31 -2,-0.3 4,-0.9 -13,-0.2 -13,-0.2 -0.164 28.7-109.8 -83.1 179.9 -32.2 22.2 -1.6 19 20 A D H > S+ 0 0 2 -15,-1.7 4,-1.8 2,-0.2 3,-0.2 0.953 109.2 47.5 -76.3 -53.6 -34.0 24.7 -3.9 20 21 A E H > S+ 0 0 98 1,-0.2 4,-2.3 2,-0.2 6,-0.2 0.862 108.4 54.9 -61.4 -40.0 -37.5 24.9 -2.4 21 22 A R H >>S+ 0 0 9 1,-0.2 4,-2.8 2,-0.2 5,-2.5 0.886 112.4 43.2 -63.0 -40.1 -36.2 25.5 1.1 22 23 A N H <5S+ 0 0 0 -4,-0.9 -1,-0.2 3,-0.2 -2,-0.2 0.778 108.8 60.1 -72.7 -28.1 -34.1 28.4 0.0 23 24 A E H <5S+ 0 0 54 -4,-1.8 -2,-0.2 1,-0.1 -1,-0.2 0.907 114.7 34.6 -64.8 -43.1 -37.0 29.6 -2.1 24 25 A R H <5S- 0 0 98 -4,-2.3 -2,-0.2 -5,-0.1 -3,-0.2 0.974 120.3-105.9 -72.0 -59.9 -39.1 29.9 1.0 25 26 A G T <5S+ 0 0 8 -4,-2.8 -3,-0.2 1,-0.2 -4,-0.1 0.387 72.1 131.4 143.3 11.7 -36.3 31.0 3.4 26 27 A L < - 0 0 16 -5,-2.5 -1,-0.2 -6,-0.2 -15,-0.1 -0.627 52.7-121.6 -92.8 147.1 -35.6 27.9 5.4 27 28 A P - 0 0 0 0, 0.0 -1,-0.1 0, 0.0 -9,-0.1 0.002 49.5 -67.9 -67.0-174.4 -32.2 26.3 6.2 28 29 A C > - 0 0 2 1,-0.1 4,-1.9 -11,-0.1 -11,-0.1 0.025 44.8-101.7 -73.1-177.8 -31.4 22.7 5.2 29 30 A E T 4 S+ 0 0 94 2,-0.2 -1,-0.1 1,-0.2 -12,-0.1 0.612 120.2 61.6 -80.8 -13.7 -32.9 19.5 6.7 30 31 A V T 4 S+ 0 0 122 2,-0.2 -1,-0.2 1,-0.1 -13,-0.1 0.880 113.1 33.9 -76.8 -41.3 -29.7 19.1 8.8 31 32 A C T 4 S+ 0 0 6 1,-0.2 -2,-0.2 2,-0.0 18,-0.2 0.834 137.0 15.6 -79.0 -35.7 -30.2 22.4 10.6 32 33 A L < + 0 0 0 -4,-1.9 -1,-0.2 1,-0.1 -2,-0.2 -0.785 48.5 178.6-152.0 96.9 -34.0 22.2 10.7 33 34 A P + 0 0 72 0, 0.0 2,-0.3 0, 0.0 -4,-0.1 0.564 60.6 106.7 -71.1 -10.2 -36.2 19.1 10.0 34 35 A E - 0 0 78 1,-0.1 -2,-0.0 9,-0.0 9,-0.0 -0.579 55.3-164.0 -74.8 130.0 -39.3 21.2 10.7 35 36 A D S S+ 0 0 93 -2,-0.3 -1,-0.1 1,-0.2 -9,-0.1 0.880 82.7 20.5 -84.5 -41.3 -41.1 22.0 7.5 36 37 A S S S+ 0 0 111 3,-0.0 -1,-0.2 -10,-0.0 2,-0.1 -0.630 81.4 175.3-130.0 76.0 -43.3 24.9 8.7 37 38 A P - 0 0 29 0, 0.0 3,-0.2 0, 0.0 -5,-0.0 -0.353 36.8-127.7 -79.0 159.9 -41.8 26.4 11.9 38 39 A S S S+ 0 0 136 1,-0.3 2,-0.3 -2,-0.1 0, 0.0 0.925 93.9 5.2 -71.0 -46.8 -43.1 29.4 13.7 39 40 A D > - 0 0 58 1,-0.1 4,-2.1 -3,-0.0 -1,-0.3 -0.998 58.0-148.3-141.9 136.4 -39.7 31.2 13.7 40 41 A I H > S+ 0 0 23 -2,-0.3 4,-2.2 2,-0.2 5,-0.2 0.927 101.9 49.2 -65.9 -46.1 -36.4 30.2 12.1 41 42 A Y H > S+ 0 0 28 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.912 115.1 42.9 -60.4 -46.5 -34.3 31.8 14.9 42 43 A R H > S+ 0 0 148 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.894 114.9 48.9 -69.6 -41.9 -36.2 30.1 17.7 43 44 A A H < S+ 0 0 10 -4,-2.1 4,-0.5 1,-0.2 -1,-0.2 0.841 113.6 46.7 -68.7 -34.6 -36.4 26.7 16.1 44 45 A L H <>S+ 0 0 0 -4,-2.2 5,-1.7 -5,-0.2 6,-1.0 0.764 110.1 55.3 -75.6 -26.7 -32.7 26.8 15.3 45 46 A L H ><5S+ 0 0 69 -4,-1.4 3,-0.7 -5,-0.2 -2,-0.2 0.857 106.6 50.1 -69.5 -36.1 -32.1 27.9 18.9 46 47 A E T 3<5S+ 0 0 143 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.591 109.8 50.5 -81.8 -11.4 -34.0 24.9 20.2 47 48 A R T 3 5S- 0 0 116 -4,-0.5 -1,-0.2 -3,-0.2 -2,-0.2 0.386 104.6-128.0-103.8 0.5 -32.0 22.5 18.1 48 49 A K T < 5S+ 0 0 194 -3,-0.7 -3,-0.2 -4,-0.2 -2,-0.1 0.792 83.1 108.3 57.5 31.3 -28.6 23.9 19.2 49 50 A T < + 0 0 52 -5,-1.7 2,-0.7 -18,-0.2 -4,-0.2 0.241 32.3 132.3-119.4 8.3 -27.7 24.3 15.6 50 51 A L + 0 0 17 -6,-1.0 -37,-0.1 1,-0.2 -9,-0.0 -0.518 20.9 144.2 -65.1 107.8 -27.9 28.1 15.4 51 52 A K S S- 0 0 138 -2,-0.7 -1,-0.2 -39,-0.1 -38,-0.1 0.784 72.0 -2.1-116.0 -49.4 -24.6 28.9 13.6 52 53 A E S >> S+ 0 0 66 -40,-0.5 3,-0.9 2,-0.1 4,-0.6 0.526 110.0 79.0-128.8 -14.0 -25.0 31.9 11.2 53 54 A Y H 3> S+ 0 0 11 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.721 81.9 75.4 -70.2 -20.7 -28.6 33.0 11.3 54 55 A R H 3> S+ 0 0 115 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.868 89.3 57.0 -55.1 -40.5 -27.8 34.7 14.5 55 56 A F H <> S+ 0 0 99 -3,-0.9 4,-1.1 1,-0.2 -1,-0.2 0.899 110.1 42.9 -59.4 -44.0 -26.0 37.4 12.5 56 57 A Y H X S+ 0 0 24 -4,-0.6 4,-2.6 2,-0.2 5,-0.3 0.919 114.1 49.8 -70.4 -45.7 -29.2 38.1 10.5 57 58 A H H X S+ 0 0 48 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.937 115.7 42.3 -59.3 -48.5 -31.5 38.0 13.5 58 59 A E H X S+ 0 0 79 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.730 110.2 60.3 -71.9 -22.2 -29.3 40.4 15.5 59 60 A F H X S+ 0 0 7 -4,-1.1 4,-2.5 -5,-0.3 -2,-0.2 0.967 109.8 39.7 -64.9 -54.8 -28.8 42.5 12.4 60 61 A W H X S+ 0 0 54 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.856 116.6 54.1 -63.4 -35.0 -32.5 43.2 12.1 61 62 A N H X S+ 0 0 76 -4,-2.1 4,-2.1 -5,-0.3 -2,-0.2 0.983 112.3 39.8 -59.1 -60.9 -32.6 43.5 15.9 62 63 A E H X S+ 0 0 68 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.855 116.6 52.4 -61.7 -36.9 -29.9 46.2 16.2 63 64 A Y H X S+ 0 0 22 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.953 109.0 47.5 -62.9 -51.6 -31.2 47.9 13.1 64 65 A E H X S+ 0 0 94 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.834 111.0 53.8 -61.1 -31.7 -34.8 48.2 14.3 65 66 A D H X S+ 0 0 60 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.930 109.4 47.4 -64.1 -46.3 -33.3 49.5 17.6 66 67 A F H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.906 112.6 50.0 -58.5 -43.8 -31.5 52.2 15.7 67 68 A R H X S+ 0 0 90 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.897 111.3 47.1 -65.5 -43.5 -34.6 53.0 13.7 68 69 A S H X S+ 0 0 75 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.906 112.5 51.6 -64.4 -41.8 -36.7 53.3 16.9 69 70 A F H >X S+ 0 0 26 -4,-2.5 4,-2.8 1,-0.2 3,-0.6 0.941 112.6 43.4 -59.5 -51.1 -34.0 55.4 18.5 70 71 A F H 3X S+ 0 0 0 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.830 112.0 55.2 -64.7 -32.7 -33.8 57.8 15.5 71 72 A K H 3< S+ 0 0 108 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.716 113.6 42.0 -74.1 -20.4 -37.6 57.9 15.3 72 73 A K H << S+ 0 0 182 -4,-1.2 -2,-0.2 -3,-0.6 -1,-0.2 0.879 119.9 38.9 -91.6 -46.1 -37.8 58.9 19.0 73 74 A K H < S+ 0 0 59 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.980 119.3 45.8 -66.8 -58.9 -34.9 61.5 19.1 74 75 A F S < S- 0 0 81 -4,-1.5 0, 0.0 -5,-0.3 0, 0.0 -0.345 95.6-108.6 -79.6 166.2 -35.6 63.1 15.7 75 76 A G S S+ 0 0 73 -2,-0.1 2,-0.1 2,-0.1 -1,-0.1 0.984 91.8 13.7 -59.6 -64.9 -39.1 64.0 14.5 76 77 A K S S- 0 0 81 1,-0.2 -2,-0.2 -3,-0.0 3,-0.1 -0.263 90.9 -77.9-104.8-168.5 -39.8 61.4 11.9 77 78 A D - 0 0 31 1,-0.2 -1,-0.2 -2,-0.1 -9,-0.1 -0.262 60.6 -68.7 -86.8 173.6 -38.2 58.1 10.8 78 79 A L - 0 0 6 -11,-0.1 -1,-0.2 4,-0.1 2,-0.1 -0.294 52.0-129.5 -60.4 145.0 -35.1 57.4 8.7 79 80 A T > - 0 0 7 24,-0.2 4,-1.5 -3,-0.1 5,-0.2 -0.194 33.9 -86.9 -87.0-176.1 -35.3 58.4 5.0 80 81 A G H > S+ 0 0 0 1,-0.2 4,-0.8 2,-0.2 501,-0.1 0.738 131.7 40.8 -65.8 -24.3 -34.4 56.3 2.0 81 82 A Y H > S+ 0 0 13 2,-0.2 4,-2.4 22,-0.1 -1,-0.2 0.842 114.6 50.3 -88.1 -41.3 -30.8 57.4 2.3 82 83 A Q H > S+ 0 0 8 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.657 105.8 59.6 -71.8 -16.5 -30.6 57.1 6.1 83 84 A R H X S+ 0 0 47 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.928 109.7 39.7 -75.6 -48.8 -32.1 53.6 5.8 84 85 A L H X S+ 0 0 4 -4,-0.8 4,-1.2 2,-0.2 -2,-0.2 0.904 117.1 53.0 -63.4 -41.9 -29.2 52.3 3.7 85 86 A W H X S+ 0 0 3 -4,-2.4 4,-1.8 2,-0.2 3,-0.4 0.928 111.6 43.9 -57.7 -49.1 -26.9 54.4 5.9 86 87 A A H X S+ 0 0 0 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.886 111.0 53.8 -65.7 -40.2 -28.3 52.8 9.1 87 88 A K H < S+ 0 0 28 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.714 113.3 45.3 -68.3 -19.8 -28.3 49.3 7.5 88 89 A R H >X>S+ 0 0 3 -4,-1.2 5,-1.7 -3,-0.4 4,-0.8 0.769 106.9 58.1 -87.2 -31.0 -24.6 49.9 6.7 89 90 A I H 3<5S+ 0 0 4 -4,-1.8 -2,-0.2 1,-0.2 -3,-0.1 0.722 99.4 56.7 -76.7 -21.8 -23.7 51.4 10.1 90 91 A V T 3<5S+ 0 0 23 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.1 0.539 106.5 51.5 -86.2 -6.9 -24.8 48.3 12.1 91 92 A Q T <45S- 0 0 47 -3,-0.8 -2,-0.2 -5,-0.1 -1,-0.2 0.646 113.0-119.2 -97.3 -21.4 -22.4 46.2 10.1 92 93 A G T <5 + 0 0 33 -4,-0.8 2,-0.3 1,-0.3 -3,-0.2 0.750 56.2 156.9 89.1 28.1 -19.5 48.5 10.7 93 94 A K < - 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0 0 115 -5,-2.0 -1,-0.4 -6,-0.1 2,-0.3 -0.572 54.9-128.4 -82.2 139.1 -18.4 53.2 22.0 122 123 A K - 0 0 40 -2,-0.3 75,-2.1 73,-0.2 76,-0.5 -0.662 29.7-178.6 -90.4 140.6 -16.6 56.5 21.6 123 124 A S E -ef 176 198B 0 52,-3.0 54,-1.9 -2,-0.3 2,-0.3 -0.794 17.1-141.2-132.7 171.9 -16.8 58.6 18.5 124 125 A A E -ef 177 199B 0 74,-2.3 76,-2.2 -2,-0.2 2,-0.5 -0.998 3.7-154.4-139.3 142.4 -15.5 61.8 16.9 125 126 A L E -ef 178 200B 0 52,-4.0 54,-2.0 -2,-0.3 2,-0.5 -0.933 11.6-164.4-122.0 109.1 -17.1 64.4 14.6 126 127 A V E -ef 179 201B 3 74,-2.6 76,-1.5 -2,-0.5 77,-0.4 -0.797 10.7-178.7 -98.0 130.1 -14.9 66.5 12.3 127 128 A F E -e 180 0B 0 52,-2.3 54,-0.8 -2,-0.5 6,-0.1 -0.885 31.4-131.8-127.2 154.5 -16.2 69.7 10.7 128 129 A P S S+ 0 0 39 0, 0.0 53,-0.5 0, 0.0 54,-0.3 0.949 90.3 39.3 -69.8 -50.4 -14.8 72.3 8.3 129 130 A T S >> S- 0 0 66 51,-0.1 4,-1.0 1,-0.1 3,-0.5 -0.766 73.0-133.1-106.6 149.2 -15.7 75.4 10.2 130 131 A V H 3> S+ 0 0 36 -2,-0.3 4,-2.5 1,-0.2 5,-0.1 0.745 107.7 64.8 -67.8 -23.7 -15.6 76.1 13.9 131 132 A T H 3> S+ 0 0 89 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.867 101.1 49.6 -65.9 -36.7 -19.1 77.6 13.6 132 133 A L H <> S+ 0 0 37 -3,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.781 108.1 54.1 -71.1 -28.6 -20.3 74.1 12.6 133 134 A V H X S+ 0 0 0 -4,-1.0 4,-2.5 2,-0.2 -2,-0.2 0.943 111.1 44.8 -67.5 -48.7 -18.5 72.8 15.7 134 135 A K H X S+ 0 0 69 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.905 116.7 46.5 -58.8 -44.6 -20.4 75.2 17.9 135 136 A Q H X S+ 0 0 95 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.923 113.2 46.7 -67.3 -47.1 -23.7 74.5 16.1 136 137 A T H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.902 113.8 49.5 -62.0 -42.0 -23.3 70.7 16.2 137 138 A L H X S+ 0 0 26 -4,-2.5 4,-2.9 -5,-0.2 5,-0.2 0.908 109.5 52.9 -61.1 -43.2 -22.3 70.9 19.9 138 139 A E H X S+ 0 0 118 -4,-2.2 4,-1.1 1,-0.2 -2,-0.2 0.922 111.5 44.9 -56.7 -48.3 -25.4 73.1 20.5 139 140 A R H < S+ 0 0 66 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.785 115.1 49.7 -69.4 -28.4 -27.7 70.5 18.9 140 141 A L H >X S+ 0 0 2 -4,-1.8 4,-2.4 -5,-0.2 3,-2.0 0.939 105.9 52.5 -75.5 -49.3 -26.0 67.7 20.8 141 142 A Q H 3< S+ 0 0 107 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.780 111.3 48.7 -59.4 -29.0 -26.1 69.1 24.3 142 143 A K T 3< S+ 0 0 153 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.136 121.7 33.0-100.0 19.5 -29.8 69.8 24.0 143 144 A L T <4 S+ 0 0 64 -3,-2.0 2,-0.2 2,-0.1 -2,-0.2 0.398 99.1 88.6-145.3 -15.0 -30.6 66.3 22.7 144 145 A A S < S- 0 0 21 -4,-2.4 2,-0.1 1,-0.1 6,-0.0 -0.620 73.9-120.5 -89.2 149.8 -28.1 64.0 24.4 145 146 A D > - 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0 0 31 -2,-2.7 -4,-0.0 -3,-0.5 -2,-0.0 -0.545 47.1 -93.7 -92.1 154.5 -13.2 79.1 23.0 158 159 A K > - 0 0 128 -2,-0.2 4,-1.9 1,-0.1 5,-0.2 -0.304 36.4-116.0 -62.2 151.2 -14.2 79.8 26.6 159 160 A K T 4 S+ 0 0 193 1,-0.2 4,-0.4 2,-0.2 -1,-0.1 0.868 111.9 26.4 -59.6 -41.6 -11.3 80.4 29.0 160 161 A E T > S+ 0 0 96 2,-0.1 4,-1.7 1,-0.1 -1,-0.2 0.748 118.4 57.3 -95.3 -27.8 -12.0 77.4 31.2 161 162 A E H > S+ 0 0 71 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.801 99.5 60.7 -73.6 -29.2 -13.7 75.2 28.7 162 163 A K H X S+ 0 0 75 -4,-1.9 4,-0.9 1,-0.2 -1,-0.2 0.866 113.3 35.9 -66.4 -37.7 -10.8 75.3 26.3 163 164 A E H > S+ 0 0 127 -4,-0.4 4,-2.7 -5,-0.2 -1,-0.2 0.748 110.9 62.3 -85.7 -27.3 -8.5 73.7 28.9 164 165 A K H X S+ 0 0 108 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.883 102.8 52.3 -60.7 -39.1 -11.4 71.5 30.1 165 166 A F H X S+ 0 0 6 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.915 109.6 47.7 -62.1 -45.5 -11.4 70.0 26.7 166 167 A E H X S+ 0 0 103 -4,-0.9 4,-2.1 1,-0.2 -2,-0.2 0.927 112.3 48.8 -62.4 -46.7 -7.7 69.3 26.8 167 168 A K H X S+ 0 0 144 -4,-2.7 4,-0.7 1,-0.2 -1,-0.2 0.866 113.6 48.3 -60.6 -37.8 -8.0 67.7 30.3 168 169 A S H ><>S+ 0 0 17 -4,-2.1 3,-0.7 1,-0.2 5,-0.7 0.927 112.3 46.3 -69.0 -47.1 -10.9 65.6 29.1 169 170 A F H ><5S+ 0 0 21 -4,-2.7 3,-1.1 1,-0.2 -2,-0.2 0.798 106.8 59.9 -66.3 -29.8 -9.1 64.4 25.9 170 171 A E H 3<5S+ 0 0 153 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.753 95.9 62.4 -70.2 -23.0 -6.0 63.6 27.9 171 172 A E T <<5S- 0 0 112 -3,-0.7 -1,-0.2 -4,-0.7 -2,-0.2 0.587 99.6-135.9 -77.5 -10.6 -8.0 61.2 30.0 172 173 A D T < 5S+ 0 0 69 -3,-1.1 2,-0.7 -4,-0.2 -3,-0.1 0.509 71.8 118.2 62.9 6.4 -8.7 59.0 26.9 173 174 A D < + 0 0 91 -5,-0.7 2,-0.2 -51,-0.0 -1,-0.2 -0.858 33.1 112.7-110.8 101.4 -12.2 59.0 28.3 174 175 A Y - 0 0 3 -2,-0.7 -24,-0.1 1,-0.1 3,-0.1 -0.828 46.0-154.0-145.7-175.8 -14.9 60.5 26.2 175 176 A H S S+ 0 0 45 -26,-1.5 -52,-3.0 -2,-0.2 2,-0.4 0.499 84.4 17.1-132.5 -40.2 -18.0 59.5 24.2 176 177 A I E -eg 123 150B 0 -27,-2.2 -25,-2.0 -54,-0.2 2,-0.5 -0.957 62.5-167.2-141.6 120.2 -18.3 62.1 21.5 177 178 A L E -eg 124 151B 0 -54,-1.9 -52,-4.0 -2,-0.4 2,-0.5 -0.921 4.9-168.8-107.5 131.3 -15.6 64.6 20.4 178 179 A V E +eg 125 152B 0 -27,-2.5 -25,-1.3 -2,-0.5 2,-0.3 -0.968 25.0 133.5-122.8 119.5 -16.5 67.6 18.2 179 180 A F E -eg 126 153B 0 -54,-2.0 -52,-2.3 -2,-0.5 -25,-0.1 -0.940 45.7 -92.5-155.7 174.9 -13.8 69.7 16.5 180 181 A S E > -e 127 0B 1 -27,-0.6 4,-0.9 -2,-0.3 -51,-0.1 -0.153 34.5-110.4 -87.1-179.7 -12.6 71.4 13.3 181 182 A T H > S+ 0 0 10 -54,-0.8 4,-2.7 -53,-0.5 5,-0.2 0.794 116.8 64.0 -80.1 -32.2 -10.2 70.3 10.6 182 183 A Q H > S+ 0 0 81 -54,-0.3 4,-1.9 1,-0.2 5,-0.2 0.899 99.9 53.6 -52.6 -44.6 -7.7 72.8 11.8 183 184 A F H > S+ 0 0 10 2,-0.2 4,-3.5 1,-0.2 -1,-0.2 0.902 109.8 46.7 -58.6 -44.8 -7.5 70.7 15.0 184 185 A V H < S+ 0 0 3 -4,-0.9 -2,-0.2 1,-0.2 -1,-0.2 0.923 112.4 48.5 -65.8 -46.2 -6.8 67.5 13.1 185 186 A S H < S+ 0 0 56 -4,-2.7 3,-0.3 1,-0.2 -1,-0.2 0.797 120.5 38.8 -64.9 -29.3 -4.1 69.1 10.9 186 187 A K H < S+ 0 0 139 -4,-1.9 2,-1.1 -5,-0.2 3,-0.3 0.906 117.7 46.0 -86.9 -48.7 -2.5 70.6 13.9 187 188 A N S X S+ 0 0 25 -4,-3.5 4,-0.9 -5,-0.2 -1,-0.2 -0.510 70.2 140.1 -95.6 65.9 -2.9 67.7 16.4 188 189 A R H >> S+ 0 0 74 -2,-1.1 4,-1.7 -3,-0.3 3,-0.5 0.982 74.7 35.4 -70.5 -60.0 -1.8 64.9 14.2 189 190 A E H 3> S+ 0 0 91 -3,-0.3 4,-1.0 1,-0.2 -1,-0.2 0.789 114.1 59.2 -68.6 -29.1 0.2 62.7 16.6 190 191 A K H 34 S+ 0 0 133 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.816 114.4 36.5 -68.4 -31.0 -2.1 63.6 19.5 191 192 A L H << S+ 0 0 0 -4,-0.9 3,-0.4 -3,-0.5 -2,-0.2 0.685 106.0 69.3 -92.4 -22.1 -5.0 62.1 17.5 192 193 A S H < S+ 0 0 11 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.1 0.812 97.4 50.8 -67.0 -31.4 -3.1 59.2 15.9 193 194 A Q S < S+ 0 0 154 -4,-1.0 -1,-0.2 2,-0.0 -2,-0.1 0.670 95.8 82.6 -86.1 -18.4 -2.6 57.4 19.2 194 195 A K - 0 0 35 -3,-0.4 2,-0.4 -4,-0.2 28,-0.1 -0.360 69.9-141.9 -77.5 165.5 -6.2 57.4 20.3 195 196 A R - 0 0 106 -2,-0.1 26,-0.2 27,-0.1 -73,-0.2 -0.957 18.1-176.7-136.5 119.3 -8.7 54.8 18.9 196 197 A F - 0 0 1 24,-2.4 -73,-0.2 -2,-0.4 3,-0.1 -0.396 26.3-146.7-101.5-179.7 -12.3 55.5 18.0 197 198 A D S S+ 0 0 30 -75,-2.1 2,-0.3 1,-0.4 -74,-0.2 0.343 85.4 25.6-125.8 -3.0 -15.2 53.4 16.8 198 199 A F E -f 123 0B 2 -76,-0.5 -74,-2.3 52,-0.1 2,-0.4 -0.907 57.6-175.2-163.4 133.0 -16.9 56.0 14.6 199 200 A V E -fh 124 252B 0 52,-2.1 54,-2.4 -2,-0.3 2,-0.4 -0.993 8.3-163.5-133.9 128.0 -15.7 59.1 12.7 200 201 A F E -fh 125 253B 1 -76,-2.2 -74,-2.6 -2,-0.4 2,-0.5 -0.927 2.6-168.2-115.1 135.3 -18.0 61.5 10.8 201 202 A V E -fh 126 254B 1 52,-1.6 54,-1.7 -2,-0.4 3,-0.2 -0.916 9.7-175.8-126.0 104.8 -16.9 64.1 8.2 202 203 A D S S+ 0 0 35 -76,-1.5 2,-0.3 -2,-0.5 -75,-0.1 0.651 85.8 29.2 -73.9 -15.9 -19.4 66.7 7.2 203 204 A D > - 0 0 50 -77,-0.4 4,-0.6 1,-0.1 -1,-0.3 -0.836 59.6-179.1-148.4 110.4 -16.8 68.0 4.6 204 205 A V H > S+ 0 0 1 52,-0.4 4,-2.5 -2,-0.3 5,-0.1 0.710 77.0 70.7 -81.4 -21.7 -14.2 65.7 3.0 205 206 A D H 4 S+ 0 0 47 51,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.897 97.1 49.7 -63.5 -42.6 -12.6 68.4 0.9 206 207 A A H 4 S+ 0 0 30 -3,-0.2 3,-0.4 1,-0.2 4,-0.4 0.843 113.7 46.5 -66.2 -34.7 -11.0 70.2 3.9 207 208 A V H >< S+ 0 0 8 -4,-0.6 3,-1.0 1,-0.2 6,-0.3 0.893 108.6 54.4 -73.5 -41.1 -9.6 66.9 5.2 208 209 A L T 3< S+ 0 0 43 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.474 85.3 87.9 -73.4 -1.5 -8.3 65.9 1.7 209 210 A K T 3 S+ 0 0 185 -3,-0.4 2,-0.3 -4,-0.3 -1,-0.2 0.905 94.6 37.4 -62.7 -42.5 -6.4 69.2 1.6 210 211 A A S < S- 0 0 27 -3,-1.0 4,-0.3 -4,-0.4 3,-0.1 -0.788 72.3-143.4-108.9 155.3 -3.5 67.5 3.3 211 212 A S S >> S+ 0 0 51 -2,-0.3 4,-1.2 1,-0.2 3,-0.9 0.804 97.0 65.0 -84.0 -32.2 -2.1 64.0 2.9 212 213 A R H 3> S+ 0 0 151 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.734 91.5 65.5 -64.3 -23.8 -1.2 63.5 6.6 213 214 A N H 3> S+ 0 0 2 -6,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.834 97.6 53.6 -68.5 -33.6 -4.9 63.8 7.5 214 215 A I H <> S+ 0 0 3 -3,-0.9 4,-2.7 -4,-0.3 5,-0.2 0.954 111.1 44.6 -63.9 -51.2 -5.7 60.5 5.7 215 216 A D H X S+ 0 0 18 -4,-1.2 4,-1.6 1,-0.2 -2,-0.2 0.841 112.3 56.1 -60.4 -34.2 -3.0 58.7 7.6 216 217 A T H X S+ 0 0 0 -4,-1.8 4,-0.9 2,-0.2 -2,-0.2 0.949 109.8 42.2 -62.5 -52.3 -4.3 60.4 10.7 217 218 A L H >X S+ 0 0 4 -4,-2.6 4,-2.1 1,-0.2 3,-0.5 0.902 113.2 52.9 -63.3 -42.7 -7.9 59.1 10.2 218 219 A L H 3X>S+ 0 0 0 -4,-2.7 5,-1.5 1,-0.3 4,-0.9 0.817 110.5 48.5 -63.0 -30.3 -6.7 55.7 9.3 219 220 A M H 3<5S+ 0 0 21 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.661 110.1 54.5 -79.4 -17.2 -4.6 55.7 12.5 220 221 A M H <<5S+ 0 0 0 -4,-0.9 -24,-2.4 -3,-0.5 -2,-0.2 0.818 102.9 53.0 -84.7 -34.3 -7.8 56.8 14.3 221 222 A V H <5S- 0 0 1 -4,-2.1 -2,-0.2 -26,-0.2 -1,-0.1 0.825 131.5 -81.3 -72.6 -31.1 -10.0 54.0 13.2 222 223 A G T <5S+ 0 0 22 -4,-0.9 26,-0.2 1,-0.2 -3,-0.2 0.589 84.8 127.8 135.7 34.1 -7.6 51.3 14.3 223 224 A I < - 0 0 5 -5,-1.5 -1,-0.2 -6,-0.1 -2,-0.1 -0.961 51.9-127.3-118.0 129.3 -4.8 50.8 11.7 224 225 A P > - 0 0 63 0, 0.0 4,-1.5 0, 0.0 5,-0.1 -0.265 21.3-118.2 -68.7 160.0 -1.1 50.9 12.6 225 226 A E H > S+ 0 0 95 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.709 110.7 61.1 -72.7 -21.0 1.3 53.2 10.6 226 227 A E H > S+ 0 0 137 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.923 105.1 44.7 -72.8 -46.1 3.3 50.2 9.4 227 228 A I H > S+ 0 0 39 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.880 113.5 54.2 -61.6 -37.9 0.3 48.6 7.6 228 229 A I H X S+ 0 0 3 -4,-1.5 4,-2.1 1,-0.2 -2,-0.2 0.916 109.4 45.5 -62.2 -45.5 -0.4 52.1 6.2 229 230 A R H X S+ 0 0 141 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.848 112.8 52.3 -66.8 -34.5 3.1 52.5 4.9 230 231 A K H X S+ 0 0 127 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.944 112.1 43.6 -65.4 -49.6 3.0 48.9 3.4 231 232 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.848 112.1 55.1 -63.8 -35.5 -0.3 49.6 1.6 232 233 A F H X S+ 0 0 52 -4,-2.1 4,-1.6 -5,-0.2 -1,-0.2 0.892 109.0 47.5 -63.5 -41.4 1.1 53.0 0.5 233 234 A S H X S+ 0 0 76 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.896 112.0 50.4 -64.7 -41.4 4.1 51.2 -1.0 234 235 A T H X>S+ 0 0 29 -4,-2.3 4,-1.7 2,-0.2 5,-0.9 0.882 112.7 44.4 -67.4 -40.0 1.8 48.7 -2.7 235 236 A I H <5S+ 0 0 12 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.761 110.4 55.9 -76.9 -24.6 -0.5 51.4 -4.2 236 237 A K H <5S+ 0 0 135 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.851 105.2 54.7 -67.8 -35.7 2.7 53.3 -5.2 237 238 A Q H <5S- 0 0 129 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.940 118.2-113.3 -61.2 -50.8 3.7 50.2 -7.0 238 239 A G T <5S+ 0 0 66 -4,-1.7 2,-0.2 1,-0.5 -3,-0.2 0.128 81.1 95.4 136.9 -19.7 0.5 50.0 -9.0 239 240 A K S - 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