==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-OCT-10 2XUA . COMPND 2 MOLECULE: 3-OXOADIPATE ENOL-LACTONASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA XENOVORANS; . AUTHOR J.BAINS,L.KAUFMAN,B.FARNELL,M.J.BOULANGER . 521 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19276.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 375 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 57 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 2 0.4 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 . 31 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 185 35.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 2 1 2 0 1 0 3 0 6 3 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 3 6 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 PARALLEL BRIDGES PER LADDER . 0 0 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 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 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 5 A P 0 0 91 0, 0.0 11,-1.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 128.8 -8.4 -20.4 29.7 2 6 A Y E -A 11 0A 85 9,-0.2 2,-0.4 60,-0.0 9,-0.2 -0.965 360.0-156.1-144.4 145.2 -5.8 -23.3 30.1 3 7 A A E -A 10 0A 7 7,-1.7 7,-2.3 -2,-0.3 2,-0.7 -0.993 18.8-132.4-129.6 129.3 -4.9 -25.3 33.1 4 8 A A E +A 9 0A 82 -2,-0.4 5,-0.2 5,-0.2 80,-0.1 -0.780 42.0 162.3 -77.4 114.8 -1.6 -27.2 33.5 5 9 A V - 0 0 17 3,-3.5 -1,-0.2 -2,-0.7 4,-0.1 0.816 66.3 -1.3-111.3 -66.8 -2.8 -30.6 34.7 6 10 A N S S- 0 0 108 2,-0.3 3,-0.1 67,-0.0 71,-0.1 -0.012 123.3 -65.7-112.5 47.1 -0.4 -33.5 34.4 7 11 A G S S+ 0 0 77 1,-0.4 2,-0.4 0, 0.0 -3,-0.1 0.518 121.4 109.2 72.2 12.8 2.4 -31.5 32.9 8 12 A T S S- 0 0 5 57,-0.0 -3,-3.5 55,-0.0 2,-0.6 -0.934 70.1-131.1-118.9 144.0 -0.2 -31.3 30.1 9 13 A E E -A 4 0A 98 -2,-0.4 54,-3.5 -5,-0.2 2,-0.5 -0.841 23.1-170.0 -99.8 123.8 -2.0 -28.1 29.1 10 14 A L E -A 3 0A 0 -7,-2.3 -7,-1.7 -2,-0.6 2,-0.3 -0.940 16.8-139.6-116.1 129.5 -5.8 -28.3 28.7 11 15 A H E +A 2 0A 3 -2,-0.5 44,-2.8 44,-0.3 2,-0.3 -0.599 33.0 172.5 -79.5 137.2 -8.2 -25.7 27.2 12 16 A Y E -B 54 0B 42 -11,-1.9 2,-0.3 -2,-0.3 42,-0.3 -0.902 21.9-152.8-145.3 170.7 -11.4 -25.4 29.2 13 17 A R E -B 53 0B 33 40,-2.5 40,-2.8 -2,-0.3 2,-0.4 -0.966 6.8-154.3-154.2 127.8 -14.4 -23.3 29.4 14 18 A I E +B 52 0B 21 -2,-0.3 2,-0.3 38,-0.2 38,-0.2 -0.887 14.3 175.1-110.6 136.6 -16.8 -22.5 32.2 15 19 A D E +B 51 0B 3 36,-2.0 36,-2.6 -2,-0.4 2,-0.1 -0.907 39.2 47.8-128.6 164.6 -20.5 -21.5 32.0 16 20 A G S S- 0 0 25 -2,-0.3 2,-1.3 34,-0.2 34,-0.2 -0.268 101.5 -21.6 97.2 178.9 -23.1 -20.8 34.6 17 21 A E + 0 0 114 29,-0.5 5,-0.3 32,-0.3 -2,-0.1 -0.359 55.8 179.5 -70.1 89.8 -23.3 -18.9 37.8 18 22 A R S S+ 0 0 152 -2,-1.3 -1,-0.2 1,-0.2 32,-0.1 0.907 85.1 39.4 -63.2 -42.9 -19.7 -18.6 38.8 19 23 A H S S+ 0 0 190 -3,-0.1 -1,-0.2 2,-0.0 -2,-0.1 0.853 109.7 91.3 -70.3 -36.0 -20.3 -16.6 42.0 20 24 A G S S- 0 0 16 1,-0.1 30,-0.0 -4,-0.0 0, 0.0 0.301 81.0-122.9 -49.6-178.9 -23.3 -18.8 42.5 21 25 A N + 0 0 148 28,-0.0 -1,-0.1 2,-0.0 -3,-0.1 0.238 53.9 136.3-122.8 8.5 -23.6 -22.1 44.3 22 26 A A - 0 0 20 -5,-0.3 28,-0.2 1,-0.1 27,-0.2 -0.275 60.2 -96.7 -74.3 148.9 -24.9 -24.6 41.8 23 27 A P - 0 0 61 0, 0.0 27,-2.2 0, 0.0 2,-0.2 -0.223 45.7-112.0 -50.3 150.9 -23.6 -28.2 41.5 24 28 A W E -cd 50 90B 27 65,-0.5 67,-2.7 25,-0.2 2,-0.4 -0.586 23.0-162.3 -86.6 151.4 -21.0 -28.7 38.8 25 29 A I E -cd 51 91B 0 25,-2.6 27,-3.0 -2,-0.2 2,-0.5 -0.999 7.1-157.8-125.7 128.5 -21.4 -30.7 35.6 26 30 A V E -cd 52 92B 1 65,-3.0 67,-2.7 -2,-0.4 2,-0.4 -0.943 8.1-155.3-101.6 134.4 -18.3 -31.8 33.7 27 31 A L E -cd 53 93B 0 25,-2.7 27,-0.5 -2,-0.5 2,-0.5 -0.889 3.4-159.9-110.0 138.4 -18.7 -32.6 30.0 28 32 A S E - d 0 94B 1 65,-2.4 67,-2.5 -2,-0.4 70,-0.2 -0.970 15.5-132.5-127.6 126.4 -16.4 -34.9 28.2 29 33 A N - 0 0 1 -2,-0.5 69,-0.2 25,-0.4 2,-0.1 -0.170 14.3-108.8 -82.3 168.7 -16.1 -34.8 24.4 30 34 A S > - 0 0 2 4,-0.2 3,-1.5 67,-0.2 66,-0.1 -0.444 51.2 -79.0 -85.0 159.4 -16.0 -37.5 21.6 31 35 A L T 3 S+ 0 0 10 1,-0.2 -1,-0.2 -2,-0.1 3,-0.1 -0.341 119.0 19.6 -55.2 132.8 -12.9 -38.4 19.6 32 36 A G T 3 S+ 0 0 0 1,-0.3 -1,-0.2 -3,-0.1 2,-0.2 0.658 108.8 95.1 82.2 13.4 -12.2 -35.8 16.9 33 37 A T < - 0 0 4 -3,-1.5 -1,-0.3 141,-0.1 2,-0.3 -0.692 57.2-146.4-121.1 176.8 -14.4 -33.0 18.5 34 38 A D > - 0 0 21 -2,-0.2 3,-2.3 25,-0.1 4,-0.2 -0.758 46.4 -77.3-136.8-175.7 -13.8 -30.1 20.7 35 39 A L G > S+ 0 0 5 1,-0.3 3,-0.9 -2,-0.3 4,-0.1 0.556 117.8 76.8 -68.9 -6.8 -15.8 -28.4 23.4 36 40 A S G > S+ 0 0 26 1,-0.2 3,-2.2 2,-0.2 -1,-0.3 0.761 75.9 77.8 -70.2 -20.7 -18.0 -26.7 20.9 37 41 A X G < S+ 0 0 1 -3,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.810 91.3 54.1 -61.6 -25.0 -19.7 -30.0 20.4 38 42 A W G X> S+ 0 0 0 -3,-0.9 3,-2.1 -4,-0.2 4,-0.9 0.468 73.5 109.0 -84.8 1.0 -21.6 -29.3 23.7 39 43 A A G X4 S+ 0 0 5 -3,-2.2 3,-1.1 1,-0.3 4,-0.5 0.839 72.2 57.4 -55.7 -43.3 -22.9 -25.9 22.6 40 44 A P G 34 S+ 0 0 22 0, 0.0 4,-0.4 0, 0.0 -1,-0.3 0.781 110.5 43.8 -55.4 -26.5 -26.6 -27.1 22.2 41 45 A Q G <> S+ 0 0 3 -3,-2.1 4,-2.6 1,-0.1 5,-0.3 0.622 90.2 88.4 -89.5 -11.9 -26.7 -28.2 25.9 42 46 A V H S+ 0 0 73 -4,-0.5 4,-0.9 2,-0.2 -1,-0.2 0.931 115.5 41.4 -64.4 -49.5 -28.1 -23.1 28.0 44 48 A A H >4 S+ 0 0 29 -4,-0.4 3,-1.2 1,-0.2 4,-0.4 0.962 116.2 49.3 -65.7 -46.5 -30.2 -25.7 29.7 45 49 A L H >X S+ 0 0 3 -4,-2.6 4,-2.4 1,-0.3 3,-1.9 0.875 104.8 59.2 -58.3 -42.5 -27.3 -27.0 31.8 46 50 A S H 3< S+ 0 0 35 -4,-2.3 -29,-0.5 1,-0.3 -1,-0.3 0.714 93.9 65.2 -59.6 -25.7 -26.4 -23.5 32.9 47 51 A K T << S+ 0 0 177 -3,-1.2 -1,-0.3 -4,-0.9 -2,-0.2 0.628 120.9 19.3 -66.8 -17.5 -29.9 -23.0 34.4 48 52 A H T <4 S+ 0 0 84 -3,-1.9 2,-0.3 -4,-0.4 -2,-0.2 0.539 124.2 31.8-129.4 -26.6 -29.0 -25.8 37.0 49 53 A F S < S- 0 0 7 -4,-2.4 2,-0.5 -5,-0.2 -32,-0.3 -0.889 71.7-110.3-130.4 162.2 -25.2 -26.2 37.2 50 54 A R E - c 0 24B 53 -27,-2.2 -25,-2.6 -2,-0.3 2,-0.4 -0.892 49.8-141.7 -83.4 135.3 -21.9 -24.6 36.9 51 55 A V E -Bc 15 25B 0 -36,-2.6 -36,-2.0 -2,-0.5 2,-0.5 -0.852 18.7-168.6-110.8 128.2 -20.6 -26.2 33.6 52 56 A L E +Bc 14 26B 0 -27,-3.0 -25,-2.7 -2,-0.4 2,-0.3 -0.970 11.2 173.9-117.9 120.3 -17.1 -27.2 32.9 53 57 A R E +Bc 13 27B 0 -40,-2.8 -40,-2.5 -2,-0.5 2,-0.3 -0.866 5.2 173.5-116.0 156.9 -16.1 -28.1 29.3 54 58 A Y E -B 12 0B 3 -27,-0.5 2,-0.7 -2,-0.3 -25,-0.4 -0.993 35.1-108.8-155.6 160.5 -12.7 -28.9 28.1 55 59 A D - 0 0 1 -44,-2.8 -44,-0.3 -2,-0.3 4,-0.1 -0.851 42.1-123.3 -93.4 122.3 -10.7 -30.1 25.1 56 60 A T > - 0 0 2 -2,-0.7 3,-2.5 -23,-0.1 6,-0.3 -0.130 43.0 -76.9 -57.4 151.2 -9.3 -33.6 25.6 57 61 A R T 3 S+ 0 0 12 1,-0.3 7,-0.2 16,-0.1 -1,-0.1 -0.247 124.4 22.3 -51.0 140.5 -5.6 -34.1 25.4 58 62 A G T 3 S+ 0 0 1 5,-3.2 120,-0.4 1,-0.2 -1,-0.3 0.455 113.3 95.8 80.4 -0.1 -4.6 -34.2 21.7 59 63 A H S X S- 0 0 2 -3,-2.5 3,-2.4 4,-0.4 -1,-0.2 -0.810 80.6 -23.1-126.1 156.7 -7.8 -32.2 20.8 60 64 A G T 3 S- 0 0 15 1,-0.3 118,-0.2 -2,-0.3 -26,-0.1 -0.058 123.0 -20.4 54.9-131.5 -9.0 -28.6 20.1 61 65 A H T 3 S+ 0 0 19 116,-0.0 -1,-0.3 -50,-0.0 2,-0.1 0.307 112.4 106.6 -98.1 12.7 -6.9 -26.0 21.7 62 66 A S S < S- 0 0 12 -3,-2.4 -52,-0.2 -6,-0.3 -6,-0.1 -0.412 79.1 -89.3 -84.5 164.7 -5.4 -28.4 24.3 63 67 A E - 0 0 76 -54,-3.5 -5,-3.2 -8,-0.1 -4,-0.4 -0.342 25.9-141.1 -64.6 151.5 -1.8 -29.8 24.1 64 68 A A - 0 0 35 -7,-0.2 3,-0.1 -6,-0.2 -1,-0.1 -0.735 26.2-173.1-109.5 84.4 -0.9 -32.9 22.3 65 69 A P - 0 0 25 0, 0.0 119,-0.1 0, 0.0 2,-0.1 -0.071 40.2 -69.8 -71.0 177.7 1.7 -34.8 24.4 66 70 A K S S- 0 0 193 1,-0.1 115,-0.0 2,-0.0 114,-0.0 -0.393 73.7-129.1 -68.4 140.0 3.5 -37.9 23.3 67 71 A G S S+ 0 0 17 -3,-0.1 2,-0.2 2,-0.1 -1,-0.1 -0.326 80.4 104.1-100.5-169.4 1.4 -41.0 23.0 68 72 A P - 0 0 85 0, 0.0 2,-0.2 0, 0.0 117,-0.1 0.607 65.0-154.8 -65.7 158.0 0.1 -43.6 23.1 69 73 A Y - 0 0 3 115,-1.9 2,-0.3 -2,-0.2 -2,-0.1 -0.612 5.5-148.9 -95.3 171.7 -2.4 -42.2 25.6 70 74 A T > - 0 0 51 -2,-0.2 4,-2.0 1,-0.1 3,-0.4 -0.909 28.1-109.0-135.0 162.0 -4.2 -44.4 28.1 71 75 A I H > S+ 0 0 11 117,-0.4 4,-2.3 -2,-0.3 5,-0.2 0.801 118.7 58.1 -57.5 -32.1 -7.6 -44.4 29.9 72 76 A E H > S+ 0 0 105 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.844 105.7 47.9 -73.0 -35.3 -5.8 -43.6 33.1 73 77 A Q H > S+ 0 0 61 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.895 112.1 49.9 -64.6 -40.3 -4.3 -40.5 31.6 74 78 A L H X S+ 0 0 5 -4,-2.0 4,-1.0 1,-0.2 -2,-0.2 0.892 114.8 44.3 -69.4 -32.9 -7.7 -39.5 30.3 75 79 A T H X S+ 0 0 4 -4,-2.3 4,-1.9 1,-0.2 3,-0.3 0.905 111.4 53.3 -71.8 -45.4 -9.2 -40.1 33.7 76 80 A G H X S+ 0 0 18 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.824 102.9 58.7 -60.9 -33.9 -6.3 -38.3 35.5 77 81 A D H X S+ 0 0 1 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.894 106.7 47.4 -62.8 -39.3 -6.8 -35.1 33.3 78 82 A V H X S+ 0 0 1 -4,-1.0 4,-2.4 -3,-0.3 -2,-0.2 0.928 114.9 44.6 -68.0 -45.4 -10.4 -34.7 34.4 79 83 A L H X S+ 0 0 20 -4,-1.9 4,-3.3 1,-0.2 -2,-0.2 0.941 114.4 49.8 -63.9 -45.8 -9.4 -35.2 38.1 80 84 A G H X S+ 0 0 10 -4,-2.9 4,-3.0 2,-0.2 -2,-0.2 0.861 110.4 50.6 -59.7 -43.3 -6.5 -32.9 37.7 81 85 A L H X S+ 0 0 1 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.918 112.2 46.3 -57.7 -49.0 -8.7 -30.2 36.0 82 86 A X H <>S+ 0 0 1 -4,-2.4 5,-3.0 2,-0.2 4,-0.2 0.927 112.2 51.9 -61.6 -44.3 -11.2 -30.5 38.8 83 87 A D H ><5S+ 0 0 89 -4,-3.3 3,-2.4 3,-0.2 -2,-0.2 0.975 109.5 50.1 -48.7 -59.8 -8.3 -30.3 41.4 84 88 A T H 3<5S+ 0 0 70 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.847 115.7 41.6 -48.6 -44.7 -7.0 -27.1 39.6 85 89 A L T 3<5S- 0 0 30 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.295 113.3-118.1 -90.6 8.6 -10.4 -25.5 39.7 86 90 A K T < 5 + 0 0 182 -3,-2.4 2,-0.7 -4,-0.2 -3,-0.2 0.889 56.6 158.5 56.5 45.0 -11.1 -26.7 43.3 87 91 A I < - 0 0 1 -5,-3.0 -1,-0.2 1,-0.2 3,-0.1 -0.900 20.3-173.4 -98.9 117.4 -14.1 -28.8 42.2 88 92 A A - 0 0 79 -2,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.936 68.4 -2.2 -82.4 -41.4 -14.4 -31.3 45.0 89 93 A R S S+ 0 0 112 -7,-0.1 -65,-0.5 24,-0.0 -1,-0.3 -0.994 70.4 176.8-148.8 141.6 -17.2 -33.3 43.3 90 94 A A E -de 24 113B 0 22,-2.7 24,-1.7 -2,-0.3 -65,-0.2 -0.995 33.5-108.5-146.9 153.0 -19.2 -33.0 40.0 91 95 A N E -d 25 0B 0 -67,-2.7 -65,-3.0 -2,-0.3 2,-0.4 -0.419 40.4-148.6 -65.8 154.6 -21.8 -34.6 37.8 92 96 A F E +de 26 116B 1 23,-2.0 25,-2.7 -67,-0.2 2,-0.4 -0.998 21.3 179.3-139.2 129.4 -20.3 -36.0 34.7 93 97 A C E +de 27 117B 2 -67,-2.7 -65,-2.4 -2,-0.4 2,-0.4 -0.968 14.9 173.9-134.5 116.4 -21.7 -36.3 31.1 94 98 A G E -de 28 118B 0 23,-2.3 25,-2.9 -2,-0.4 2,-0.5 -0.957 20.7-145.1-129.3 143.9 -19.4 -37.8 28.5 95 99 A L E > - e 0 119B 0 -67,-2.5 3,-2.4 -2,-0.4 2,-0.3 -0.940 63.8 -42.1-118.3 130.8 -20.0 -38.9 24.9 96 100 A S T >> S+ 0 0 8 23,-3.0 4,-2.6 -2,-0.5 3,-0.7 -0.439 144.3 11.1 54.6-112.8 -18.3 -41.9 23.3 97 101 A X H 3> S+ 0 0 2 -2,-0.3 4,-2.5 1,-0.3 -1,-0.3 0.846 131.9 58.6 -57.4 -30.6 -14.6 -41.8 24.6 98 102 A G H <> S+ 0 0 0 -3,-2.4 4,-1.7 -69,-0.2 -1,-0.3 0.895 106.7 47.0 -61.2 -40.0 -16.0 -39.1 27.0 99 103 A G H <> S+ 0 0 0 -3,-0.7 4,-2.3 20,-0.3 -2,-0.2 0.934 108.7 54.4 -68.2 -40.2 -18.5 -41.9 28.2 100 104 A L H X S+ 0 0 2 -4,-2.6 4,-2.0 1,-0.3 -2,-0.2 0.913 108.0 48.5 -59.5 -48.1 -15.6 -44.3 28.5 101 105 A T H X S+ 0 0 2 -4,-2.5 4,-2.8 1,-0.2 -1,-0.3 0.881 108.6 56.2 -52.0 -40.6 -13.7 -41.9 30.7 102 106 A G H X S+ 0 0 0 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.869 104.1 52.9 -62.7 -39.4 -17.0 -41.5 32.7 103 107 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.3 0.972 111.6 44.4 -60.0 -54.2 -17.0 -45.3 33.2 104 108 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 5,-0.3 0.899 116.4 48.1 -55.4 -42.3 -13.5 -45.2 34.7 105 109 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 7,-0.2 0.902 114.7 43.6 -65.9 -47.3 -14.3 -42.1 36.8 106 110 A A H < S+ 0 0 1 -4,-2.8 96,-0.5 -5,-0.2 4,-0.2 0.851 118.7 43.8 -67.5 -37.2 -17.5 -43.5 38.2 107 111 A A H < S+ 0 0 27 -4,-2.4 3,-0.2 -5,-0.2 -2,-0.2 0.900 130.1 23.1 -74.4 -41.5 -16.0 -47.0 38.9 108 112 A R H < S+ 0 0 89 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.650 130.2 35.1-105.1 -18.9 -12.8 -45.8 40.4 109 113 A H >< + 0 0 56 -4,-2.3 3,-1.9 -5,-0.3 4,-0.4 -0.262 57.8 143.8-138.5 50.8 -13.4 -42.2 41.6 110 114 A A G > + 0 0 38 1,-0.3 3,-0.6 -4,-0.2 -1,-0.1 0.696 68.1 71.8 -68.3 -20.6 -17.0 -42.0 43.0 111 115 A D G 3 S+ 0 0 109 1,-0.2 -1,-0.3 -3,-0.1 -5,-0.1 0.522 106.7 40.1 -67.7 -6.5 -15.8 -39.6 45.8 112 116 A R G < S+ 0 0 39 -3,-1.9 -22,-2.7 -7,-0.2 2,-0.4 0.495 109.0 69.6-115.7 -6.5 -15.4 -37.1 42.9 113 117 A I E < +e 90 0B 1 -3,-0.6 -22,-0.2 -4,-0.4 3,-0.1 -0.934 46.5 179.7-124.0 127.6 -18.5 -37.9 40.9 114 118 A E E S- 0 0 63 -24,-1.7 2,-0.3 -2,-0.4 -23,-0.2 0.916 74.8 -7.2 -85.8 -68.1 -22.1 -37.3 41.9 115 119 A R E - 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0 0 79 -120,-0.4 4,-2.5 -2,-0.2 5,-0.2 -0.354 32.5-143.2 -50.3 121.3 -3.8 -32.8 15.7 179 183 A K H > S+ 0 0 100 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.890 99.1 46.7 -64.9 -37.1 -3.3 -36.0 13.8 180 184 A E H > S+ 0 0 77 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.884 112.8 49.4 -69.2 -37.9 -0.8 -37.4 16.4 181 185 A G H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.936 113.0 49.2 -67.4 -39.3 -3.2 -36.5 19.3 182 186 A Y H X S+ 0 0 2 -4,-2.5 4,-2.1 -124,-0.2 3,-0.4 0.960 113.1 44.1 -64.2 -55.3 -6.0 -38.1 17.4 183 187 A A H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.883 110.1 56.4 -57.1 -38.9 -4.0 -41.4 16.7 184 188 A S H X S+ 0 0 0 -4,-2.6 -115,-1.9 1,-0.2 4,-1.5 0.844 109.4 46.7 -66.9 -31.5 -2.7 -41.5 20.3 185 189 A N H X S+ 0 0 0 -4,-1.8 4,-2.8 -3,-0.4 -1,-0.2 0.839 104.6 59.2 -76.7 -37.8 -6.3 -41.4 21.6 186 190 A C H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.925 107.7 49.5 -49.0 -41.8 -7.3 -44.1 19.1 187 191 A E H X S+ 0 0 59 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.904 108.6 50.5 -68.0 -41.3 -4.6 -46.1 21.0 188 192 A A H X S+ 0 0 1 -4,-1.5 4,-0.8 1,-0.2 -117,-0.4 0.930 113.1 46.7 -59.8 -44.4 -6.1 -45.2 24.4 189 193 A I H >< S+ 0 0 3 -4,-2.8 3,-0.6 2,-0.2 -64,-0.4 0.904 111.7 49.1 -67.1 -41.5 -9.6 -46.3 23.3 190 194 A D H 3< S+ 0 0 31 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.914 112.6 48.9 -62.9 -44.5 -8.4 -49.6 21.7 191 195 A A H 3< S+ 0 0 88 -4,-2.4 2,-0.7 -5,-0.2 -1,-0.2 0.598 96.0 90.8 -67.6 -16.7 -6.4 -50.5 24.8 192 196 A A << + 0 0 4 -4,-0.8 2,-0.5 -3,-0.6 -67,-0.4 -0.733 40.9 164.9 -96.7 118.6 -9.3 -49.8 27.2 193 197 A D + 0 0 59 -2,-0.7 -69,-0.2 -69,-0.1 4,-0.1 -0.891 1.8 171.3-124.5 108.4 -11.7 -52.4 28.2 194 198 A L >> + 0 0 3 -71,-3.2 4,-1.2 -2,-0.5 3,-0.6 0.255 46.9 108.4-100.8 10.9 -13.7 -51.3 31.1 195 199 A R G >4 S+ 0 0 123 1,-0.2 3,-0.9 -72,-0.2 -1,-0.2 0.935 75.2 57.7 -53.3 -48.3 -16.2 -54.2 31.0 196 200 A P G 34 S+ 0 0 104 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.832 114.8 36.4 -54.1 -34.0 -14.6 -55.7 34.2 197 201 A E G X4 S+ 0 0 50 -3,-0.6 3,-1.4 1,-0.2 -2,-0.2 0.478 88.9 89.3-100.4 -4.9 -15.3 -52.5 36.3 198 202 A A G X< S+ 0 0 2 -4,-1.2 3,-1.8 -3,-0.9 -1,-0.2 0.900 85.2 58.8 -55.5 -37.0 -18.6 -51.3 34.9 199 203 A P G 3 S+ 0 0 75 0, 0.0 30,-0.4 0, 0.0 -1,-0.3 0.708 95.1 65.3 -72.1 -10.0 -20.4 -53.4 37.5 200 204 A G G < S+ 0 0 48 -3,-1.4 2,-0.6 28,-0.1 -2,-0.2 0.309 71.5 116.5 -89.8 8.9 -18.6 -51.5 40.3 201 205 A I < + 0 0 1 -3,-1.8 28,-0.3 1,-0.1 -94,-0.2 -0.670 34.4 171.5 -80.8 117.4 -20.3 -48.2 39.4 202 206 A K + 0 0 175 -2,-0.6 -1,-0.1 -96,-0.5 -95,-0.1 0.259 45.2 92.1-112.0 15.6 -22.4 -47.2 42.5 203 207 A V S S- 0 0 15 -97,-0.1 -88,-0.2 1,-0.1 -89,-0.1 -0.702 94.6 -80.7-103.0 158.9 -23.5 -43.7 41.5 204 208 A P - 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