==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-APR-08 2RON . COMPND 2 MOLECULE: SURFACTIN SYNTHETASE THIOESTERASE SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR A.KOGLIN,F.LOHR,F.BERNHARD,V.R.ROGOV,D.P.FRUEH,E.R.STRIETER, . 242 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15016.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 52.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 2.5 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 . 10 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.7 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 0 1 1 1 2 0 1 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 1 0 2 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 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 1 A M 0 0 164 0, 0.0 2,-0.3 0, 0.0 54,-0.2 0.000 360.0 360.0 360.0 33.6 2.1 -0.0 -1.2 2 2 A S - 0 0 45 52,-0.7 2,-0.3 46,-0.1 52,-0.2 -0.982 360.0-119.2-147.6 156.5 -0.6 -1.9 -3.1 3 3 A Q E +A 46 0A 72 43,-0.8 43,-1.7 -2,-0.3 2,-0.3 -0.769 29.1 170.2-100.4 143.6 -3.8 -1.3 -5.1 4 4 A L E -A 45 0A 34 -2,-0.3 2,-0.2 41,-0.2 41,-0.2 -0.814 17.9-152.3-156.4 110.1 -7.2 -2.8 -4.1 5 5 A F E +A 44 0A 127 39,-1.5 39,-2.4 -2,-0.3 2,-0.3 -0.568 23.6 164.0 -83.9 145.9 -10.5 -1.8 -5.6 6 6 A K E +A 43 0A 58 37,-0.3 37,-0.3 -2,-0.2 2,-0.2 -0.985 19.3 179.3-159.9 150.9 -13.7 -2.2 -3.6 7 7 A S E +A 42 0A 45 35,-0.7 35,-2.4 -2,-0.3 2,-0.3 -0.652 13.5 171.0-160.0 95.5 -17.3 -1.0 -3.6 8 8 A F - 0 0 15 33,-0.3 2,-0.3 -2,-0.2 32,-0.1 -0.744 9.6-170.3-107.8 156.1 -19.8 -2.0 -0.9 9 9 A D S > S- 0 0 117 -2,-0.3 3,-0.6 30,-0.2 4,-0.1 -0.899 72.7 -16.2-150.4 116.1 -23.4 -0.8 -0.3 10 10 A A T 3 S- 0 0 75 -2,-0.3 30,-0.0 1,-0.2 -2,-0.0 0.712 107.9 -85.4 64.2 19.8 -25.6 -1.5 2.7 11 11 A S T 3 S+ 0 0 51 2,-0.1 67,-0.3 66,-0.1 -1,-0.2 0.936 78.5 157.2 45.3 60.1 -23.2 -4.4 3.5 12 12 A E < - 0 0 72 -3,-0.6 2,-0.3 1,-0.2 66,-0.2 0.987 62.6 -21.9 -75.4 -70.1 -25.0 -6.7 1.2 13 13 A K - 0 0 44 26,-0.2 28,-0.7 -4,-0.1 2,-0.4 -0.947 59.4-131.4-150.5 125.2 -22.4 -9.4 0.3 14 14 A T E -bc 41 80A 2 65,-1.0 67,-1.9 -2,-0.3 2,-0.5 -0.625 23.2-175.3 -79.0 126.2 -18.6 -9.2 0.5 15 15 A Q E -bc 42 81A 44 26,-0.8 28,-1.5 -2,-0.4 2,-0.6 -0.871 1.2-173.7-127.2 98.7 -16.9 -10.5 -2.7 16 16 A L E +bc 43 82A 0 65,-2.6 67,-2.3 -2,-0.5 2,-0.4 -0.819 10.9 165.7 -95.8 121.0 -13.1 -10.6 -2.6 17 17 A I E -bc 44 83A 46 26,-0.9 28,-1.3 -2,-0.6 2,-0.9 -0.858 19.1-162.0-139.3 102.1 -11.4 -11.5 -5.9 18 18 A C E S-b 45 0A 19 65,-1.4 28,-0.1 -2,-0.4 26,-0.1 -0.735 80.7 -27.4 -87.2 105.4 -7.7 -11.0 -6.3 19 19 A F S S- 0 0 118 -2,-0.9 -1,-0.3 26,-0.7 27,-0.1 0.964 91.8-174.8 53.7 58.4 -6.9 -11.0 -10.0 20 20 A P - 0 0 51 0, 0.0 2,-0.3 0, 0.0 -3,-0.0 0.116 11.6-142.4 -69.8-170.7 -9.8 -13.3 -10.9 21 21 A F - 0 0 92 1,-0.2 5,-0.4 0, 0.0 3,-0.2 -0.952 16.7-129.0-161.3 139.1 -10.7 -14.8 -14.3 22 22 A A >> + 0 0 57 -2,-0.3 4,-1.6 1,-0.2 5,-0.7 0.973 62.4 127.1 -50.8 -68.3 -13.8 -15.5 -16.3 23 23 A G T 45S- 0 0 42 1,-0.2 -1,-0.2 3,-0.2 212,-0.0 -0.211 88.6 -59.0 47.7-114.6 -13.0 -19.1 -17.1 24 24 A G T >5S+ 0 0 0 -3,-0.2 4,-1.7 3,-0.1 5,-0.2 0.610 130.5 60.8-130.1 -40.0 -16.0 -21.1 -16.0 25 25 A Y H >5S+ 0 0 7 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.825 107.8 50.4 -62.3 -31.8 -16.6 -20.5 -12.3 26 26 A S H X5S+ 0 0 29 -4,-1.6 4,-2.0 -5,-0.4 -1,-0.2 0.896 112.0 45.0 -73.3 -42.0 -17.1 -16.8 -13.1 27 27 A A H 4 S+ 0 0 55 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.783 116.0 61.3 -69.7 -28.1 -25.8 -15.7 -13.2 32 32 A L H X S+ 0 0 56 -4,-1.0 4,-1.1 1,-0.2 -2,-0.2 0.912 115.8 30.6 -65.6 -43.8 -26.1 -17.7 -9.9 33 33 A H H X S+ 0 0 49 -4,-3.2 4,-1.3 3,-0.2 -1,-0.2 0.678 117.9 58.1 -87.6 -20.5 -25.5 -14.5 -7.8 34 34 A A H < S+ 0 0 66 -4,-1.6 -2,-0.2 -5,-0.5 -1,-0.2 0.624 116.2 34.8 -83.0 -14.6 -27.2 -12.3 -10.4 35 35 A F H < S+ 0 0 195 -4,-1.1 -2,-0.2 -5,-0.1 -3,-0.2 0.630 130.9 31.2-109.7 -24.1 -30.4 -14.3 -10.2 36 36 A L H < S+ 0 0 86 -4,-1.1 2,-0.2 -5,-0.2 -3,-0.2 0.650 128.3 26.7-105.9 -24.2 -30.3 -15.2 -6.5 37 37 A Q < - 0 0 28 -4,-1.3 2,-0.3 -5,-0.2 3,-0.1 -0.734 62.5-175.5-130.3 179.0 -28.5 -12.1 -5.2 38 38 A G + 0 0 28 -2,-0.2 -4,-0.1 1,-0.1 -3,-0.0 -0.933 57.7 25.3-175.0 151.2 -28.0 -8.4 -6.2 39 39 A E S S+ 0 0 164 -2,-0.3 2,-0.3 1,-0.2 -27,-0.2 0.959 75.4 167.2 52.9 58.4 -26.2 -5.2 -5.2 40 40 A C - 0 0 19 -28,-0.2 -1,-0.2 -32,-0.1 -26,-0.1 -0.802 46.6 -88.2-106.2 146.7 -23.4 -7.0 -3.5 41 41 A E E - b 0 14A 3 -28,-0.7 -26,-0.8 -2,-0.3 2,-0.6 -0.286 44.5-156.3 -53.1 120.5 -20.0 -5.5 -2.5 42 42 A M E +Ab 7 15A 107 -35,-2.4 -35,-0.7 -28,-0.1 2,-0.3 -0.910 25.4 151.6-108.3 118.8 -17.7 -5.7 -5.4 43 43 A L E +Ab 6 16A 4 -28,-1.5 -26,-0.9 -2,-0.6 2,-0.3 -0.982 11.6 169.2-144.0 154.0 -13.9 -5.7 -4.7 44 44 A A E -Ab 5 17A 21 -39,-2.4 -39,-1.5 -2,-0.3 2,-0.4 -0.974 36.0 -95.4-157.5 166.6 -10.8 -7.0 -6.3 45 45 A A E -Ab 4 18A 8 -28,-1.3 -26,-0.7 -2,-0.3 -41,-0.2 -0.746 37.8-168.3 -93.0 135.1 -7.0 -6.9 -6.2 46 46 A E E -A 3 0A 108 -43,-1.7 -43,-0.8 -2,-0.4 3,-0.1 -0.825 24.9 -96.4-121.0 160.1 -5.1 -4.5 -8.5 47 47 A P - 0 0 73 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.200 51.7 -82.4 -69.7 162.8 -1.4 -4.1 -9.5 48 48 A P + 0 0 106 0, 0.0 -46,-0.1 0, 0.0 3,-0.1 -0.468 55.0 155.2 -69.9 132.1 0.9 -1.5 -7.9 49 49 A G - 0 0 63 -2,-0.2 2,-0.3 1,-0.2 -47,-0.0 0.695 61.1 -22.3-121.1 -58.5 0.7 2.0 -9.4 50 50 A H - 0 0 160 -48,-0.0 2,-0.2 0, 0.0 -1,-0.2 -0.927 69.9 -92.0-163.0 135.2 1.8 4.7 -6.9 51 51 A G + 0 0 64 -2,-0.3 4,-0.1 1,-0.2 -48,-0.0 -0.277 55.7 154.2 -51.7 109.8 2.1 5.0 -3.2 52 52 A T - 0 0 121 -2,-0.2 -1,-0.2 2,-0.2 3,-0.1 0.835 69.2 -42.1-102.7 -69.9 -1.2 6.4 -2.1 53 53 A N S S- 0 0 117 1,-0.4 2,-0.3 -51,-0.2 -2,-0.1 0.578 102.0 -34.9-128.1 -66.6 -1.9 5.5 1.5 54 54 A Q - 0 0 141 -52,-0.2 -52,-0.7 0, 0.0 -1,-0.4 -0.907 66.4 -73.9-153.9 179.1 -1.1 1.9 2.4 55 55 A T - 0 0 57 -2,-0.3 -52,-0.1 -54,-0.2 -51,-0.0 -0.583 37.6-124.1 -85.1 145.9 -1.0 -1.7 1.1 56 56 A S + 0 0 29 -2,-0.2 3,-0.4 1,-0.1 -1,-0.1 0.969 36.7 168.6 -48.9 -74.6 -4.2 -3.7 0.6 57 57 A A S S- 0 0 45 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.761 76.8 -75.8 62.9 24.7 -3.3 -6.7 2.7 58 58 A I S S+ 0 0 14 1,-0.1 -1,-0.2 37,-0.0 -2,-0.1 0.956 99.6 128.5 50.9 59.9 -6.9 -7.8 2.4 59 59 A E > + 0 0 94 -3,-0.4 4,-2.2 2,-0.1 5,-0.2 0.041 25.9 111.0-130.1 23.7 -8.2 -5.2 4.9 60 60 A D H > + 0 0 2 2,-0.2 4,-2.0 3,-0.2 5,-0.3 0.802 68.5 69.6 -68.6 -29.4 -11.0 -3.7 2.9 61 61 A L H > S+ 0 0 21 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.969 114.7 22.2 -51.9 -63.8 -13.5 -5.2 5.2 62 62 A E H > S+ 0 0 98 1,-0.2 4,-2.2 2,-0.2 5,-0.4 0.892 119.7 61.8 -72.8 -41.2 -12.7 -3.0 8.2 63 63 A E H X S+ 0 0 83 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.784 113.1 39.3 -55.5 -27.5 -11.2 -0.3 6.1 64 64 A L H X S+ 0 0 1 -4,-2.0 4,-1.5 2,-0.2 5,-0.5 0.924 114.7 47.6 -87.3 -55.1 -14.6 0.1 4.5 65 65 A T H X S+ 0 0 19 -4,-2.3 4,-0.7 -5,-0.3 -2,-0.2 0.698 122.3 41.2 -60.2 -18.1 -16.9 -0.4 7.5 66 66 A D H X S+ 0 0 88 -4,-2.2 4,-0.7 2,-0.2 -1,-0.2 0.863 112.4 48.9 -95.1 -48.7 -14.6 2.1 9.3 67 67 A L H < S+ 0 0 96 -4,-1.4 -2,-0.2 -5,-0.4 -3,-0.2 0.617 128.5 29.5 -67.4 -11.1 -14.0 4.7 6.5 68 68 A Y H < S+ 0 0 120 -4,-1.5 3,-0.4 2,-0.0 -3,-0.2 0.753 129.8 34.0-112.4 -51.1 -17.7 4.7 6.0 69 69 A K H >< S+ 0 0 86 -4,-0.7 3,-1.3 -5,-0.5 -2,-0.2 0.040 75.3 131.6 -95.7 25.3 -19.3 3.9 9.4 70 70 A Q T 3< + 0 0 148 -4,-0.7 -1,-0.2 1,-0.3 3,-0.2 0.831 66.1 65.1 -44.9 -36.8 -16.5 5.7 11.2 71 71 A E T 3 S- 0 0 184 -3,-0.4 2,-0.3 1,-0.2 -1,-0.3 0.924 125.0 -10.6 -53.8 -48.7 -19.2 7.4 13.2 72 72 A L < - 0 0 103 -3,-1.3 2,-0.6 -6,-0.1 -1,-0.2 -0.955 63.4-135.6-157.6 135.2 -20.2 4.1 14.8 73 73 A N + 0 0 121 -2,-0.3 -7,-0.1 -3,-0.2 -3,-0.1 -0.828 31.3 158.5 -96.9 120.4 -19.4 0.5 14.2 74 74 A L - 0 0 147 -2,-0.6 -1,-0.2 1,-0.2 -9,-0.0 0.850 60.7 -42.4-101.1 -68.4 -22.3 -1.9 14.3 75 75 A R - 0 0 132 -10,-0.1 -1,-0.2 29,-0.0 3,-0.1 -0.897 49.0-125.3-170.1 137.7 -21.4 -5.1 12.4 76 76 A P - 0 0 29 0, 0.0 2,-0.3 0, 0.0 -14,-0.0 0.164 52.9 -61.5 -69.7-167.1 -19.6 -6.1 9.2 77 77 A D - 0 0 10 1,-0.1 -65,-0.1 2,-0.1 -64,-0.1 -0.653 35.7-150.8 -85.3 136.5 -20.9 -8.3 6.4 78 78 A R S S+ 0 0 118 -2,-0.3 -1,-0.1 -67,-0.3 26,-0.1 0.984 78.5 60.1 -67.6 -60.3 -21.9 -11.9 7.3 79 79 A P + 0 0 12 0, 0.0 -65,-1.0 0, 0.0 2,-0.2 -0.309 61.9 171.1 -69.8 153.2 -21.2 -13.5 3.8 80 80 A F E -cd 14 110A 7 29,-3.0 31,-0.6 -67,-0.1 2,-0.5 -0.786 14.0-168.0-168.3 119.6 -17.7 -13.4 2.3 81 81 A V E -cd 15 111A 8 -67,-1.9 -65,-2.6 29,-0.2 2,-0.5 -0.954 5.1-168.3-117.2 123.3 -16.2 -15.1 -0.8 82 82 A L E -c 16 0A 7 29,-1.1 2,-0.6 -2,-0.5 -65,-0.2 -0.940 2.3-165.9-114.1 119.9 -12.5 -15.1 -1.5 83 83 A F E +c 17 0A 15 -67,-2.3 -65,-1.4 -2,-0.5 2,-0.1 -0.908 17.7 163.5-108.0 120.9 -11.2 -16.2 -4.9 84 84 A G - 0 0 26 -2,-0.6 2,-0.2 -67,-0.1 30,-0.1 -0.218 31.5 -94.0-114.1-155.2 -7.5 -17.0 -5.2 85 85 A H - 0 0 77 -2,-0.1 4,-0.1 28,-0.1 -1,-0.1 -0.628 31.1-105.7-119.8 179.1 -5.2 -18.8 -7.6 86 86 A S S S+ 0 0 86 -2,-0.2 103,-0.0 1,-0.1 128,-0.0 0.286 104.8 78.5 -88.6 10.0 -3.7 -22.3 -8.0 87 87 A M S S- 0 0 166 1,-0.0 -1,-0.1 2,-0.0 2,-0.1 0.971 97.4-106.9 -80.3 -66.9 -0.4 -20.9 -6.9 88 88 A G + 0 0 28 1,-0.1 -2,-0.1 28,-0.0 26,-0.1 -0.248 38.6 175.7 138.4 133.0 -0.7 -20.6 -3.1 89 89 A G > + 0 0 10 -4,-0.1 4,-2.1 -2,-0.1 5,-0.3 -0.318 10.5 163.9-161.5 69.2 -1.1 -18.0 -0.5 90 90 A M H > S+ 0 0 62 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.729 82.3 58.4 -60.8 -21.2 -1.5 -19.2 3.1 91 91 A I H > S+ 0 0 102 2,-0.2 4,-1.8 3,-0.1 5,-0.2 0.992 107.0 39.5 -71.7 -66.9 -0.6 -15.6 4.1 92 92 A T H > S+ 0 0 51 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.884 120.6 48.1 -50.4 -43.1 -3.3 -13.6 2.3 93 93 A F H X S+ 0 0 2 -4,-2.1 4,-3.0 1,-0.2 5,-0.5 0.909 103.2 61.0 -65.6 -43.4 -5.8 -16.3 3.2 94 94 A R H X S+ 0 0 125 -4,-1.7 4,-1.7 -5,-0.3 -1,-0.2 0.885 110.1 42.0 -50.7 -42.8 -4.8 -16.4 6.8 95 95 A L H X S+ 0 0 72 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.921 117.1 47.1 -71.7 -45.7 -5.8 -12.8 7.2 96 96 A A H X S+ 0 0 1 -4,-2.1 4,-1.8 -5,-0.2 -2,-0.2 0.985 117.0 40.5 -59.4 -62.8 -9.0 -13.2 5.2 97 97 A Q H >X S+ 0 0 13 -4,-3.0 4,-2.4 1,-0.2 3,-0.8 0.945 116.2 50.3 -51.5 -55.4 -10.3 -16.3 6.9 98 98 A K H 3X S+ 0 0 93 -4,-1.7 4,-2.1 -5,-0.5 -1,-0.2 0.878 109.8 51.8 -51.7 -41.0 -9.2 -15.1 10.3 99 99 A L H 3X S+ 0 0 21 -4,-2.2 4,-1.1 2,-0.2 -1,-0.3 0.818 112.0 48.1 -66.5 -31.0 -11.0 -11.8 9.6 100 100 A E H - 0 0 85 -3,-0.3 4,-0.8 1,-0.0 3,-0.3 -0.972 59.1-114.3-146.5 159.4 -12.1 -46.3 -1.6 128 128 A P T 4 S+ 0 0 89 0, 0.0 4,-0.1 0, 0.0 -3,-0.0 0.571 122.2 38.3 -69.7 -8.5 -9.4 -48.8 -0.5 129 129 A D T > S+ 0 0 100 2,-0.1 4,-2.7 3,-0.1 5,-0.3 0.475 92.4 88.0-117.1 -11.2 -6.8 -46.2 -1.3 130 130 A D H > S+ 0 0 1 -3,-0.3 4,-1.7 1,-0.2 5,-0.1 0.942 93.7 43.4 -53.5 -53.0 -8.7 -43.1 0.0 131 131 A Q H X S+ 0 0 87 -4,-0.8 4,-1.8 -7,-0.3 -1,-0.2 0.858 111.8 56.7 -62.3 -36.0 -7.4 -43.6 3.5 132 132 A F H > S+ 0 0 121 1,-0.2 4,-1.6 2,-0.2 3,-0.4 0.969 113.9 35.8 -60.0 -56.6 -3.9 -44.3 2.1 133 133 A L H X S+ 0 0 28 -4,-2.7 4,-1.6 1,-0.2 5,-0.4 0.727 111.0 66.2 -70.0 -21.6 -3.6 -41.0 0.2 134 134 A D H < S+ 0 0 1 -4,-1.7 -15,-0.5 -5,-0.3 -1,-0.2 0.884 111.6 31.8 -66.8 -39.6 -5.5 -39.3 3.0 135 135 A H H < S+ 0 0 110 -4,-1.8 -2,-0.2 -3,-0.4 -1,-0.2 0.679 115.7 59.8 -90.1 -21.2 -2.7 -39.9 5.5 136 136 A I H < S- 0 0 71 -4,-1.6 6,-0.2 -5,-0.2 -2,-0.2 0.770 79.7-166.1 -77.0 -26.9 0.0 -39.6 2.8 137 137 A I < + 0 0 30 -4,-1.6 -19,-0.2 -18,-0.2 -3,-0.1 0.878 55.1 103.9 38.3 53.7 -1.1 -36.1 1.9 138 138 A Q + 0 0 85 -5,-0.4 -20,-0.1 -21,-0.2 -1,-0.1 0.637 36.7 169.4-121.4 -71.4 1.0 -36.3 -1.3 139 139 A L S S+ 0 0 20 1,-0.2 79,-0.1 -22,-0.1 -21,-0.0 0.905 96.5 2.3 51.4 46.3 -1.1 -36.8 -4.4 140 140 A G S S- 0 0 72 77,-0.1 -1,-0.2 78,-0.0 -2,-0.0 0.329 135.3 -57.5 128.4 -3.0 2.0 -36.1 -6.6 141 141 A G + 0 0 43 1,-0.1 -3,-0.1 0, 0.0 -4,-0.1 0.760 66.0 162.5 97.5 94.9 4.7 -35.6 -3.9 142 142 A M - 0 0 88 -6,-0.2 2,-0.5 -5,-0.1 -1,-0.1 -0.720 23.3-154.0-147.7 91.5 4.2 -32.9 -1.3 143 143 A P + 0 0 124 0, 0.0 2,-0.2 0, 0.0 -5,-0.1 -0.530 39.7 131.8 -69.7 115.3 6.3 -33.1 1.9 144 144 A A + 0 0 24 -2,-0.5 -2,-0.1 -7,-0.1 0, 0.0 -0.796 10.2 143.0-169.1 122.0 4.5 -31.4 4.8 145 145 A E S S+ 0 0 166 -2,-0.2 3,-0.1 2,-0.0 4,-0.1 0.520 82.1 48.3-131.9 -26.4 3.8 -32.4 8.4 146 146 A L S S+ 0 0 156 1,-0.2 4,-0.2 2,-0.1 -2,-0.0 0.157 109.4 55.3-103.8 16.4 4.2 -29.2 10.3 147 147 A V S > S+ 0 0 19 2,-0.1 4,-1.7 3,-0.1 5,-0.2 0.372 72.2 97.8-124.9 -3.3 2.0 -27.2 7.9 148 148 A E H > S+ 0 0 71 1,-0.2 4,-1.1 2,-0.2 9,-0.1 0.736 91.4 45.8 -59.0 -21.8 -1.1 -29.4 8.0 149 149 A N H > S+ 0 0 115 2,-0.2 4,-1.3 3,-0.1 5,-0.2 0.906 111.6 46.4 -86.7 -49.8 -2.5 -26.8 10.5 150 150 A K H >>S+ 0 0 89 1,-0.2 4,-1.0 -4,-0.2 5,-0.6 0.664 115.8 51.3 -67.2 -15.2 -1.5 -23.6 8.7 151 151 A E H <>S+ 0 0 15 -4,-1.7 5,-2.2 3,-0.2 6,-0.3 0.875 105.7 50.2 -87.8 -44.4 -3.0 -25.2 5.6 152 152 A V H <5S+ 0 0 12 -4,-1.1 -2,-0.2 -5,-0.2 -3,-0.1 0.737 120.7 38.8 -66.2 -22.2 -6.4 -26.2 6.9 153 153 A M H <5S+ 0 0 53 -4,-1.3 -1,-0.2 3,-0.1 -2,-0.2 0.775 136.0 17.0 -96.1 -34.2 -6.8 -22.7 8.3 154 154 A S T <5S+ 0 0 2 -4,-1.0 -3,-0.2 -5,-0.2 -2,-0.1 0.846 129.2 42.0-101.1 -71.0 -5.2 -20.8 5.4 155 155 A F T - 0 0 6 1,-0.2 4,-1.7 2,-0.1 5,-0.3 -0.239 47.0-180.0 -48.8 106.0 -12.1 -31.8 4.1 160 160 A F H > S+ 0 0 29 -2,-0.2 4,-3.2 2,-0.2 5,-0.4 0.985 77.1 49.1 -74.7 -64.5 -15.3 -30.2 5.3 161 161 A R H > S+ 0 0 67 1,-0.2 4,-1.7 3,-0.2 -1,-0.2 0.816 115.2 51.5 -44.7 -34.5 -16.1 -32.3 8.3 162 162 A S H > S+ 0 0 22 2,-0.2 4,-1.8 3,-0.2 -2,-0.2 0.999 117.0 31.8 -67.5 -73.4 -12.5 -31.8 9.4 163 163 A D H X S+ 0 0 9 -4,-1.7 4,-1.4 2,-0.2 5,-0.3 0.920 120.6 54.8 -50.9 -49.8 -12.1 -28.0 9.1 164 164 A Y H >X>S+ 0 0 82 -4,-3.2 4,-1.8 1,-0.3 3,-1.6 0.961 114.6 36.7 -48.8 -64.9 -15.7 -27.5 10.1 165 165 A R H 3<5S+ 0 0 149 -4,-1.7 -1,-0.3 -5,-0.4 -2,-0.2 0.691 115.1 60.0 -63.3 -17.6 -15.5 -29.5 13.3 166 166 A A H 3<5S+ 0 0 57 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.671 116.3 30.4 -83.4 -18.7 -12.0 -28.1 13.7 167 167 A L H <<5S+ 0 0 53 -3,-1.6 -2,-0.2 -4,-1.4 -3,-0.2 0.466 139.6 22.1-114.9 -9.3 -13.4 -24.5 13.8 168 168 A E T <5S- 0 0 52 -4,-1.8 -3,-0.2 -5,-0.3 -2,-0.1 0.605 74.8-158.4-125.8 -35.8 -16.8 -25.3 15.4 169 169 A Q S S+ 0 0 31 -2,-0.4 4,-1.3 -3,-0.1 3,-0.4 0.614 74.4 62.2-118.4 -27.9 -11.6 -34.1 -7.8 193 193 A C H > S+ 0 0 70 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.723 92.0 70.3 -72.4 -21.7 -13.2 -37.4 -7.0 194 194 A I H > S+ 0 0 10 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.902 104.8 38.3 -61.8 -42.7 -12.4 -36.8 -3.3 195 195 A R H > S+ 0 0 24 -3,-0.4 4,-1.1 2,-0.2 5,-0.2 0.815 114.7 55.0 -77.7 -32.2 -14.9 -34.0 -3.1 196 196 A D H X S+ 0 0 82 -4,-1.3 4,-1.7 3,-0.2 -2,-0.2 0.861 116.0 37.7 -68.7 -36.5 -17.4 -35.9 -5.3 197 197 A A H X S+ 0 0 25 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.942 123.7 38.5 -79.5 -52.8 -17.3 -38.9 -3.0 198 198 A E H < S+ 0 0 10 -4,-2.2 4,-0.3 -5,-0.3 -2,-0.2 0.645 121.3 50.1 -72.7 -14.4 -17.1 -37.2 0.4 199 199 A G H >X>S+ 0 0 9 -4,-1.1 3,-0.8 -5,-0.2 5,-0.7 0.897 112.1 41.0 -89.3 -47.8 -19.5 -34.6 -0.9 200 200 A W H 3<5S+ 0 0 106 -4,-1.7 3,-0.4 -5,-0.2 -2,-0.2 0.735 97.9 79.9 -72.3 -22.7 -22.3 -36.7 -2.3 201 201 A K T 3<5S+ 0 0 98 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.838 102.1 36.9 -52.6 -34.8 -22.0 -39.0 0.7 202 202 A K T <45S- 0 0 23 -3,-0.8 -25,-1.6 -4,-0.3 -1,-0.3 0.617 96.5-145.6 -92.2 -16.1 -24.0 -36.4 2.6 203 203 A W T <5 + 0 0 155 -4,-0.5 2,-0.5 -3,-0.4 -3,-0.2 0.757 48.5 147.6 55.8 24.3 -26.2 -35.7 -0.4 204 204 A A < + 0 0 10 -5,-0.7 2,-0.4 -27,-0.1 -1,-0.2 -0.800 24.1 176.9 -95.9 129.0 -26.3 -32.1 0.9 205 205 A K - 0 0 52 -2,-0.5 4,-0.1 -27,-0.3 -5,-0.0 -0.879 21.6-139.4-135.7 102.8 -26.5 -29.2 -1.5 206 206 A D > - 0 0 22 -2,-0.4 3,-0.5 -27,-0.2 -24,-0.2 0.040 39.9 -91.5 -51.1 166.4 -26.7 -25.7 -0.3 207 207 A I T 3 S+ 0 0 104 -26,-1.1 2,-0.3 1,-0.3 -25,-0.2 0.787 123.9 25.8 -52.9 -28.1 -29.0 -23.2 -2.0 208 208 A T E 3 S+f 182 0A 4 -27,-0.8 -25,-1.8 2,-0.0 2,-0.4 -0.757 78.5 161.1-142.6 92.3 -26.0 -22.3 -4.1 209 209 A F E < +f 183 0A 57 -3,-0.5 2,-0.3 -2,-0.3 -25,-0.2 -0.934 7.8 173.3-116.6 135.9 -23.3 -24.9 -4.6 210 210 A H E -f 184 0A 9 -27,-0.6 -25,-2.6 -2,-0.4 2,-0.4 -0.963 17.8-150.8-139.0 155.2 -20.7 -24.9 -7.3 211 211 A Q E +f 185 0A 34 -2,-0.3 2,-0.5 -27,-0.2 -25,-0.2 -0.985 11.9 178.2-132.4 124.0 -17.6 -27.0 -8.2 212 212 A F E +f 186 0A 22 -27,-2.0 -25,-1.3 -2,-0.4 2,-0.3 -0.886 11.5 168.2-128.8 101.1 -14.6 -25.7 -10.1 213 213 A D E -f 187 0A 2 -2,-0.5 -25,-0.2 1,-0.2 -24,-0.1 -0.860 17.8-169.5-113.5 147.5 -11.7 -28.1 -10.6 214 214 A G - 0 0 28 -27,-1.0 17,-0.2 -2,-0.3 -1,-0.2 0.887 30.5-125.9 -96.3 -72.5 -8.7 -27.8 -12.9 215 215 A G + 0 0 12 -28,-0.1 -25,-0.2 15,-0.1 -26,-0.1 0.530 47.2 147.6 118.7 93.1 -6.7 -31.0 -13.1 216 216 A H + 0 0 127 -27,-2.5 -26,-0.2 -28,-0.1 5,-0.1 0.257 32.6 134.2-132.2 5.8 -3.0 -31.4 -12.4 217 217 A M S > S- 0 0 32 -28,-0.9 4,-1.8 -27,-0.4 5,-0.2 0.064 74.6 -97.9 -51.9 169.5 -2.9 -34.9 -11.0 218 218 A F H > S+ 0 0 135 1,-0.2 4,-0.6 2,-0.2 -1,-0.1 0.879 127.4 28.4 -60.0 -39.2 -0.2 -37.3 -12.2 219 219 A L H > S+ 0 0 62 2,-0.2 4,-2.3 1,-0.1 -1,-0.2 0.810 110.8 67.9 -90.5 -35.8 -2.7 -38.8 -14.7 220 220 A L H 4 S+ 0 0 17 1,-0.3 7,-0.4 2,-0.2 -2,-0.2 0.867 103.7 47.0 -51.4 -39.6 -4.8 -35.7 -15.2 221 221 A S H < S+ 0 0 83 -4,-1.8 -1,-0.3 1,-0.2 3,-0.2 0.874 107.4 56.9 -71.3 -38.4 -1.9 -34.1 -17.0 222 222 A Q H < S+ 0 0 146 -4,-0.6 2,-1.0 1,-0.2 -2,-0.2 0.939 108.3 47.9 -58.2 -50.2 -1.2 -37.2 -19.1 223 223 A T X + 0 0 46 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 -0.768 62.8 174.9 -98.1 93.0 -4.8 -37.2 -20.5 224 224 A E H > S+ 0 0 153 -2,-1.0 4,-2.4 1,-0.2 5,-0.3 0.782 76.7 66.6 -65.9 -26.8 -5.4 -33.6 -21.6 225 225 A E H > S+ 0 0 151 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.949 101.1 45.5 -59.1 -51.9 -8.8 -34.9 -23.1 226 226 A V H > S+ 0 0 67 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.887 113.2 52.8 -59.5 -40.6 -10.2 -35.7 -19.7 227 227 A A H X S+ 0 0 20 -4,-1.3 4,-2.3 -7,-0.4 3,-0.3 0.992 114.2 37.4 -58.7 -67.6 -9.0 -32.3 -18.3 228 228 A E H X S+ 0 0 154 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.815 114.6 60.6 -55.3 -31.1 -10.5 -30.0 -20.9 229 229 A R H X S+ 0 0 172 -4,-2.2 4,-2.1 -5,-0.3 5,-0.3 0.949 106.8 42.5 -62.3 -51.2 -13.5 -32.3 -20.9 230 230 A I H X S+ 0 0 28 -4,-2.5 4,-2.4 -3,-0.3 -2,-0.2 0.922 111.5 55.8 -61.9 -46.0 -14.3 -31.8 -17.2 231 231 A F H X S+ 0 0 64 -4,-2.3 4,-2.0 -17,-0.2 -1,-0.2 0.932 110.6 45.0 -52.2 -51.5 -13.6 -28.0 -17.5 232 232 A A H >X S+ 0 0 39 -4,-2.2 4,-1.4 1,-0.2 3,-0.8 0.985 115.3 43.9 -57.0 -65.2 -16.2 -27.7 -20.3 233 233 A I H 3X S+ 0 0 100 -4,-2.1 4,-0.6 1,-0.3 -1,-0.2 0.797 111.5 59.0 -51.5 -29.7 -18.9 -29.8 -18.7 234 234 A L H >< S+ 0 0 8 -4,-2.4 3,-0.6 -5,-0.3 -1,-0.3 0.912 105.2 46.0 -67.2 -43.8 -18.1 -27.9 -15.5 235 235 A N H << S+ 0 0 29 -4,-2.0 4,-0.4 -3,-0.8 -1,-0.2 0.679 118.9 43.7 -72.6 -17.4 -18.9 -24.5 -17.0 236 236 A Q H 3< S+ 0 0 59 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.426 86.8 95.8-104.8 -3.3 -22.1 -26.0 -18.5 237 237 A H S << S+ 0 0 85 -4,-0.6 3,-0.2 -3,-0.6 -2,-0.1 0.954 96.3 30.8 -50.1 -58.5 -23.0 -27.9 -15.3 238 238 A P S S+ 0 0 46 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.879 138.5 22.0 -69.7 -39.9 -25.3 -25.1 -14.1 239 239 A I S S- 0 0 88 -4,-0.4 -2,-0.1 0, 0.0 2,-0.1 -0.920 78.1-147.5-136.5 109.6 -26.3 -24.0 -17.6 240 240 A I - 0 0 141 -2,-0.4 -3,-0.1 -3,-0.2 -7,-0.0 -0.402 21.7-118.9 -73.5 149.8 -25.9 -26.3 -20.6 241 241 A Q 0 0 138 1,-0.1 -1,-0.1 -2,-0.1 -5,-0.0 -0.471 360.0 360.0 -87.6 160.2 -25.1 -24.9 -24.0 242 242 A P 0 0 162 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.790 360.0 360.0 -69.8 360.0 -27.3 -25.1 -27.2