==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE ESTERASE 26-OCT-96 1OXM . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR S.LONGHI,C.CAMBILLAU . 392 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16441.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 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 . 1 0.3 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 . 19 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 29.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 4 2 0 0 0 0 0 0 4 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 4 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 . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 17 A R 0 0 223 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 170.1 -1.3 70.0 17.3 2 18 A T + 0 0 35 30,-0.1 29,-2.5 1,-0.1 30,-2.1 0.417 360.0 63.6 -76.2 -1.4 0.2 67.1 15.5 3 19 A T + 0 0 77 27,-0.3 2,-0.4 28,-0.2 27,-0.1 -0.983 53.5 162.9-130.3 123.4 -2.6 66.6 13.0 4 20 A R + 0 0 38 -2,-0.4 52,-2.6 1,-0.0 3,-0.1 -0.990 11.1 166.9-140.4 127.7 -3.6 69.1 10.3 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.5 50,-0.2 5,-0.4 -0.236 22.4 145.3-131.6 43.3 -5.7 68.4 7.2 6 22 A D H > S+ 0 0 34 48,-2.1 4,-1.5 1,-0.2 49,-0.2 0.800 74.0 47.4 -53.9 -34.2 -6.6 72.0 6.1 7 23 A L H 4 S+ 0 0 0 47,-0.2 -1,-0.2 2,-0.2 48,-0.1 0.920 113.0 44.9 -75.3 -48.2 -6.5 71.0 2.4 8 24 A I H 4 S+ 0 0 76 1,-0.2 -2,-0.2 -3,-0.0 -1,-0.1 0.904 123.9 37.4 -61.9 -38.7 -8.6 67.9 2.5 9 25 A N H < S+ 0 0 121 -4,-2.5 -2,-0.2 2,-0.1 -1,-0.2 0.758 97.2 108.7 -83.7 -28.6 -11.1 69.7 4.8 10 26 A G S < S- 0 0 16 -4,-1.5 2,-0.5 -5,-0.4 5,-0.1 -0.081 71.3-112.3 -58.5 150.1 -10.9 73.1 3.1 11 27 A N > - 0 0 110 3,-0.3 3,-1.8 1,-0.1 -1,-0.1 -0.700 8.9-145.8 -87.5 126.6 -13.6 74.7 0.9 12 28 A S G > S+ 0 0 77 -2,-0.5 3,-0.6 1,-0.3 -1,-0.1 0.776 101.2 58.3 -57.4 -27.9 -12.9 75.1 -2.8 13 29 A A G 3 S+ 0 0 101 1,-0.2 -1,-0.3 80,-0.0 80,-0.0 0.642 111.8 38.1 -79.7 -15.7 -14.9 78.3 -2.6 14 30 A S G < S+ 0 0 82 -3,-1.8 -3,-0.3 2,-0.0 -1,-0.2 -0.394 82.5 176.8-134.1 59.6 -12.7 79.9 0.1 15 31 A a < - 0 0 49 -3,-0.6 2,-0.2 77,-0.1 -3,-0.1 -0.224 27.5-121.9 -63.8 150.6 -9.1 78.9 -0.7 16 32 A A - 0 0 4 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.514 17.9-125.1 -87.9 157.2 -6.1 80.1 1.2 17 33 A D S S+ 0 0 99 34,-0.4 80,-2.8 33,-0.2 2,-0.4 0.848 95.1 35.6 -71.6 -33.4 -3.3 82.0 -0.7 18 34 A V E -bc 52 97A 3 33,-1.9 35,-1.9 78,-0.2 2,-0.4 -0.938 65.6-163.6-125.9 143.3 -0.6 79.6 0.5 19 35 A I E -bc 53 98A 0 78,-2.3 80,-1.7 -2,-0.4 2,-0.6 -0.990 6.3-161.0-131.0 119.8 -0.8 75.8 1.1 20 36 A F E -bc 54 99A 0 33,-3.0 35,-2.7 -2,-0.4 2,-0.5 -0.911 3.9-169.5-105.6 117.6 1.9 74.0 3.1 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.2 -2,-0.6 2,-0.4 -0.927 12.3-176.2-108.9 126.1 2.3 70.3 2.7 22 38 A Y E -bc 56 101A 0 33,-2.2 35,-2.3 -2,-0.5 2,-0.5 -0.980 17.6-154.6-130.1 140.0 4.6 68.5 5.2 23 39 A A E - c 0 102A 0 78,-2.0 80,-1.4 -2,-0.4 83,-0.1 -0.943 19.9-139.8-115.1 125.4 5.9 65.0 5.8 24 40 A R - 0 0 10 -2,-0.5 82,-0.1 7,-0.3 9,-0.1 -0.204 22.5 -97.0 -78.9 168.1 6.9 63.8 9.2 25 41 A G > - 0 0 1 1,-0.2 3,-1.5 80,-0.2 79,-0.2 -0.292 58.0 -65.5 -79.3 169.2 9.9 61.6 10.3 26 42 A S T 3 S+ 0 0 21 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.220 120.0 5.5 -54.6 136.8 9.8 57.8 10.9 27 43 A T T 3 S+ 0 0 99 36,-2.7 -1,-0.2 35,-0.2 37,-0.1 0.223 93.2 142.6 75.5 -16.2 7.6 56.9 13.9 28 44 A E < - 0 0 30 -3,-1.5 -1,-0.2 1,-0.1 2,-0.1 -0.133 48.6-110.5 -61.2 154.5 6.3 60.4 14.5 29 45 A T S >> S- 0 0 94 3,-0.0 4,-1.9 2,-0.0 3,-0.6 -0.438 72.9 -1.9 -87.6 161.4 2.7 61.0 15.6 30 46 A G T 34 S- 0 0 33 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.342 106.7 -67.0 59.9-145.6 -0.2 62.6 13.8 31 47 A N T 34 S+ 0 0 9 -29,-2.5 26,-0.7 2,-0.1 -7,-0.3 0.307 132.4 45.7-122.1 10.4 0.7 63.8 10.4 32 48 A L T <> S- 0 0 1 -30,-2.1 4,-1.6 -3,-0.6 3,-0.3 0.589 81.3-171.1-122.0 -25.2 3.0 66.6 11.5 33 49 A G T < - 0 0 2 -4,-1.9 -2,-0.1 -31,-0.6 -1,-0.1 -0.230 55.0 -34.8 65.9-152.7 5.2 65.1 14.2 34 50 A T T 4 S+ 0 0 95 1,-0.1 4,-0.4 2,-0.1 -1,-0.2 0.837 137.6 36.7 -76.6 -36.9 7.6 67.1 16.3 35 51 A L T >> S+ 0 0 10 -3,-0.3 4,-1.5 2,-0.1 3,-0.6 0.842 102.0 68.5 -89.2 -35.3 8.8 69.8 13.8 36 52 A G H 3X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 5,-0.2 0.881 95.2 55.6 -52.4 -46.8 5.6 70.5 11.7 37 53 A P H 3> S+ 0 0 30 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.868 107.2 50.8 -57.0 -36.0 3.7 72.2 14.5 38 54 A S H <> S+ 0 0 28 -3,-0.6 4,-1.4 -4,-0.4 -2,-0.2 0.858 112.4 44.9 -70.0 -39.1 6.5 74.7 15.1 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 5,-0.2 0.943 112.3 52.5 -69.5 -45.9 6.7 75.6 11.4 40 56 A A H X S+ 0 0 3 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.916 105.3 54.7 -55.3 -47.7 2.9 75.9 11.1 41 57 A S H X S+ 0 0 69 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.903 111.6 45.0 -51.9 -48.2 2.7 78.2 14.1 42 58 A N H X S+ 0 0 61 -4,-1.4 4,-1.4 2,-0.2 -1,-0.2 0.867 110.6 53.1 -66.1 -39.1 5.1 80.6 12.4 43 59 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.4 0.915 108.2 51.7 -63.2 -41.5 3.4 80.3 9.0 44 60 A E H X S+ 0 0 31 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.808 106.6 53.3 -65.5 -30.2 0.1 81.3 10.6 45 61 A S H < S+ 0 0 109 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.801 114.7 42.0 -73.7 -30.1 1.6 84.3 12.3 46 62 A A H < S+ 0 0 34 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.883 132.6 19.4 -83.1 -41.1 2.9 85.5 8.9 47 63 A F H < S- 0 0 44 -4,-2.8 4,-0.2 -5,-0.2 -3,-0.2 0.581 105.2-120.3-106.1 -13.7 -0.1 84.8 6.8 48 64 A G >X - 0 0 24 -4,-1.9 3,-1.5 -5,-0.4 4,-1.0 0.189 35.8 -75.6 85.7 151.3 -2.9 84.5 9.3 49 65 A K T 34 S+ 0 0 143 1,-0.3 -1,-0.2 2,-0.2 -4,-0.1 0.751 135.0 44.1 -52.5 -26.9 -5.2 81.5 10.0 50 66 A D T 34 S+ 0 0 139 -3,-0.1 -1,-0.3 1,-0.1 -33,-0.2 0.573 106.3 60.0 -96.0 -11.7 -7.1 82.3 6.8 51 67 A G T <4 S+ 0 0 4 -3,-1.5 -33,-1.9 -4,-0.2 -34,-0.4 0.594 105.9 42.9 -93.3 -9.3 -4.1 82.9 4.6 52 68 A V E < - b 0 18A 0 -4,-1.0 2,-0.5 -35,-0.2 -33,-0.2 -0.993 61.3-153.0-140.8 140.2 -2.4 79.5 4.9 53 69 A W E - b 0 19A 24 -35,-1.9 -33,-3.0 -2,-0.3 2,-0.5 -0.976 14.6-153.7-111.8 124.1 -3.6 75.9 4.9 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.1 -35,-0.2 2,-0.4 -0.875 18.2 176.9 -99.0 127.5 -1.4 73.4 6.8 55 71 A Q E -Ab 5 21A 1 -35,-2.7 -33,-2.2 -2,-0.5 -50,-0.2 -0.958 13.4-157.8-139.3 118.2 -1.6 69.8 5.5 56 72 A G E - b 0 22A 0 -52,-2.6 2,-1.0 -2,-0.4 -33,-0.2 -0.561 30.3-106.5 -91.4 157.4 0.4 66.9 6.8 57 73 A V + 0 0 0 -35,-2.3 -33,-0.3 -26,-0.7 25,-0.1 -0.717 60.1 140.3 -87.7 100.4 1.0 63.7 4.8 58 74 A G > + 0 0 15 -2,-1.0 3,-2.1 23,-0.1 2,-0.1 0.172 32.3 72.5-106.9-131.0 -1.2 61.0 6.2 59 75 A G T 3 S+ 0 0 48 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.324 116.9 3.2 58.1-125.5 -3.1 58.3 4.4 60 76 A A T 3 S+ 0 0 42 17,-0.2 2,-1.3 1,-0.1 -1,-0.3 0.562 107.8 100.6 -69.1 -11.5 -0.8 55.7 2.9 61 77 A Y < + 0 0 1 -3,-2.1 -1,-0.1 17,-0.2 -2,-0.0 -0.665 40.9 165.8 -81.6 97.2 2.2 57.3 4.5 62 78 A R - 0 0 153 -2,-1.3 -35,-0.2 2,-0.0 -1,-0.2 0.651 39.9-134.9 -83.2 -21.4 2.8 55.2 7.6 63 79 A A - 0 0 2 1,-0.2 -36,-2.7 -37,-0.1 2,-0.1 0.916 36.2-176.7 62.8 45.9 6.3 56.5 8.4 64 80 A T - 0 0 68 -38,-0.2 3,-0.4 1,-0.1 4,-0.3 -0.442 31.7-133.8 -74.8 146.1 7.7 53.0 8.9 65 81 A L S > S+ 0 0 39 1,-0.2 3,-1.5 2,-0.2 4,-0.2 0.917 103.9 55.9 -67.2 -42.5 11.3 52.5 10.1 66 82 A G G > S+ 0 0 45 1,-0.3 3,-1.4 2,-0.2 -1,-0.2 0.718 92.2 70.2 -64.3 -23.6 11.9 49.7 7.5 67 83 A D G > S+ 0 0 38 -3,-0.4 3,-1.5 1,-0.3 -1,-0.3 0.671 79.9 77.2 -70.0 -15.5 10.9 51.9 4.5 68 84 A N G < S+ 0 0 20 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.766 89.8 57.6 -63.7 -23.9 14.1 53.9 5.0 69 85 A A G < S+ 0 0 81 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.499 82.8 107.3 -86.2 -4.7 16.0 51.1 3.4 70 86 A L S X S- 0 0 68 -3,-1.5 3,-2.6 -4,-0.1 5,-0.0 -0.421 89.4 -98.5 -72.1 153.3 13.9 51.2 0.2 71 87 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.806 122.7 36.9 -36.5 -52.7 15.6 52.6 -3.0 72 88 A R T 3 S- 0 0 81 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.408 118.1-104.7 -89.8 5.4 14.1 56.1 -2.7 73 89 A G S < S+ 0 0 1 -3,-2.6 2,-0.3 1,-0.2 36,-0.2 0.491 97.8 38.7 86.3 4.1 14.3 56.2 1.1 74 90 A T S S- 0 0 4 34,-0.2 -2,-0.5 -6,-0.1 -1,-0.2 -0.928 94.7 -71.4-166.3 177.7 10.5 55.7 1.5 75 91 A S > - 0 0 17 -2,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.471 28.2-126.2 -87.5 157.8 7.6 53.6 -0.0 76 92 A S H > S+ 0 0 79 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.902 112.4 54.5 -65.3 -41.7 5.9 54.0 -3.4 77 93 A A H > S+ 0 0 36 1,-0.2 4,-1.7 2,-0.2 -17,-0.2 0.861 107.4 51.1 -61.4 -35.7 2.5 54.2 -1.7 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.1 -18,-0.2 -1,-0.2 0.922 110.3 49.4 -66.9 -42.9 3.8 57.1 0.4 79 95 A I H X S+ 0 0 8 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.923 109.5 50.1 -62.5 -47.7 5.1 58.9 -2.7 80 96 A R H X S+ 0 0 160 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.874 108.6 55.9 -58.4 -36.2 1.7 58.5 -4.5 81 97 A E H X S+ 0 0 56 -4,-1.7 4,-1.7 -5,-0.2 -2,-0.2 0.953 111.0 40.6 -61.6 -53.0 0.0 59.9 -1.4 82 98 A M H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.827 113.0 55.6 -68.0 -31.2 2.1 63.1 -1.3 83 99 A L H X S+ 0 0 28 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.953 107.2 51.0 -62.8 -47.0 1.8 63.4 -5.1 84 100 A G H X S+ 0 0 26 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.867 106.5 53.9 -57.4 -39.9 -2.0 63.2 -4.7 85 101 A L H X S+ 0 0 4 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.884 109.7 47.0 -63.6 -40.0 -1.9 66.0 -2.1 86 102 A F H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.911 115.0 46.5 -67.0 -42.9 -0.0 68.3 -4.5 87 103 A Q H X S+ 0 0 93 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.846 111.0 52.1 -68.1 -34.9 -2.5 67.5 -7.3 88 104 A Q H X S+ 0 0 70 -4,-2.6 4,-2.7 -5,-0.2 5,-0.3 0.876 108.9 50.5 -69.6 -36.3 -5.5 68.0 -5.1 89 105 A A H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 7,-0.2 0.900 109.7 51.1 -66.5 -39.3 -4.1 71.4 -4.1 90 106 A N H < S+ 0 0 45 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.910 116.1 40.7 -63.5 -43.7 -3.7 72.3 -7.7 91 107 A T H < S+ 0 0 114 -4,-2.0 -2,-0.2 2,-0.2 -3,-0.2 0.946 119.0 42.6 -71.7 -52.1 -7.3 71.3 -8.6 92 108 A K H < S+ 0 0 43 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.873 132.8 19.3 -65.6 -37.4 -9.1 72.7 -5.5 93 109 A a >< + 0 0 4 -4,-2.2 3,-1.6 -5,-0.3 -1,-0.3 -0.622 65.7 174.5-137.3 79.1 -7.1 76.0 -5.5 94 110 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.685 80.7 49.2 -58.4 -23.9 -5.4 76.8 -8.8 95 111 A D T 3 S+ 0 0 142 2,-0.1 2,-0.1 0, 0.0 -5,-0.1 0.470 87.2 109.4 -96.1 -4.0 -4.2 80.3 -7.8 96 112 A A < - 0 0 7 -3,-1.6 2,-0.4 -7,-0.2 -78,-0.2 -0.430 66.2-127.5 -74.4 148.7 -2.6 79.2 -4.5 97 113 A T E -c 18 0A 18 -80,-2.8 -78,-2.3 -2,-0.1 2,-0.3 -0.769 24.2-141.4 -94.2 139.0 1.2 79.1 -3.9 98 114 A L E +cd 19 125A 2 26,-2.3 28,-2.7 -2,-0.4 29,-0.5 -0.749 21.7 174.3-106.1 148.4 2.7 75.9 -2.6 99 115 A I E -c 20 0A 0 -80,-1.7 -78,-2.1 -2,-0.3 2,-0.3 -0.951 12.2-174.3-143.3 150.0 5.5 75.3 -0.1 100 116 A A E +cd 21 128A 0 27,-2.0 29,-1.6 -2,-0.3 2,-0.3 -0.872 8.6 174.7-142.8 175.7 6.6 72.0 1.4 101 117 A G E -cd 22 129A 0 -80,-1.2 -78,-2.0 -2,-0.3 2,-0.3 -0.981 5.6-169.6-174.1 167.2 8.9 70.3 3.9 102 118 A G E -cd 23 130A 0 27,-1.6 29,-2.3 -2,-0.3 2,-0.4 -0.981 14.1-141.4-165.4 158.5 10.0 67.0 5.5 103 119 A Y E > - d 0 131A 19 -80,-1.4 3,-2.3 -2,-0.3 29,-0.2 -0.997 68.1 -40.3-131.3 128.9 12.1 65.6 8.3 104 120 A S T >> S+ 0 0 13 27,-2.7 4,-1.5 -2,-0.4 3,-1.5 -0.318 139.5 8.7 58.8-119.9 14.2 62.4 8.1 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.830 131.7 58.7 -57.7 -32.8 12.2 59.9 6.0 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.2 1,-0.2 -1,-0.3 0.759 101.1 55.5 -68.3 -24.5 9.7 62.7 5.3 107 123 A A H <> S+ 0 0 0 -3,-1.5 4,-1.9 24,-0.2 -1,-0.2 0.880 108.5 47.1 -73.8 -39.4 12.6 64.6 3.7 108 124 A A H X S+ 0 0 2 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.922 113.5 49.0 -66.6 -42.2 13.3 61.7 1.4 109 125 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.896 110.0 50.4 -64.1 -42.8 9.5 61.5 0.6 110 126 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.903 112.1 48.8 -62.3 -40.7 9.2 65.2 -0.1 111 127 A A H X S+ 0 0 4 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.928 113.6 45.0 -64.9 -46.1 12.2 64.9 -2.4 112 128 A A H X S+ 0 0 5 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.918 115.3 47.2 -65.4 -43.7 10.9 61.9 -4.3 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.7 2,-0.2 -2,-0.2 0.923 112.1 49.1 -64.4 -47.9 7.4 63.4 -4.7 114 130 A I H < S+ 0 0 0 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.891 110.0 53.5 -61.4 -35.6 8.6 66.7 -5.8 115 131 A E H < S+ 0 0 60 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.920 113.3 41.0 -64.1 -46.7 10.8 64.9 -8.4 116 132 A D H < S+ 0 0 78 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.666 91.9 113.7 -75.5 -19.0 7.9 63.0 -9.9 117 133 A L S < S- 0 0 3 -4,-1.7 2,-0.3 -5,-0.2 -3,-0.0 -0.184 82.4 -98.8 -55.2 144.7 5.5 65.9 -9.8 118 134 A D >> - 0 0 104 1,-0.2 4,-2.7 4,-0.0 3,-1.7 -0.492 33.0-126.9 -65.8 128.8 4.3 67.4 -13.1 119 135 A S H 3> S+ 0 0 65 1,-0.3 4,-2.6 -2,-0.3 5,-0.2 0.785 107.2 62.1 -48.7 -37.0 6.5 70.4 -13.7 120 136 A A H 34 S+ 0 0 61 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.879 114.0 34.9 -59.0 -37.8 3.5 72.6 -14.2 121 137 A I H X4 S+ 0 0 16 -3,-1.7 3,-1.6 2,-0.2 4,-0.3 0.861 113.5 58.8 -83.5 -37.4 2.5 71.9 -10.6 122 138 A R H >< S+ 0 0 32 -4,-2.7 3,-2.0 1,-0.3 -2,-0.2 0.862 95.7 64.3 -59.5 -34.2 6.1 71.8 -9.4 123 139 A D T 3< S+ 0 0 109 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.736 95.1 62.1 -59.5 -25.0 6.6 75.3 -10.6 124 140 A K T < S+ 0 0 57 -3,-1.6 -26,-2.3 -4,-0.2 2,-1.1 0.606 77.8 95.3 -77.9 -14.8 4.0 76.3 -8.1 125 141 A I E < -d 98 0A 0 -3,-2.0 -26,-0.2 -4,-0.3 3,-0.1 -0.683 55.3-171.5 -83.3 98.7 6.2 75.1 -5.1 126 142 A A E - 0 0 2 -28,-2.7 2,-0.3 -2,-1.1 -27,-0.2 0.745 63.1 -10.4 -62.2 -28.5 7.9 78.3 -3.9 127 143 A G E - 0 0 0 -29,-0.5 -27,-2.0 2,-0.0 2,-0.4 -0.964 53.9-155.1-170.4 153.3 10.3 76.6 -1.5 128 144 A T E -de 100 151A 0 22,-2.7 24,-1.7 -2,-0.3 2,-0.4 -0.999 7.9-158.0-137.7 134.8 11.0 73.4 0.3 129 145 A V E -de 101 152A 0 -29,-1.6 -27,-1.6 -2,-0.4 2,-0.4 -0.943 8.0-169.0-115.4 137.7 12.8 72.8 3.7 130 146 A L E -de 102 153A 0 22,-2.4 24,-2.9 -2,-0.4 2,-0.4 -0.995 3.0-164.3-128.9 132.3 14.4 69.5 4.6 131 147 A F E S-de 103 154A 0 -29,-2.3 -27,-2.7 -2,-0.4 -24,-0.2 -0.950 76.8 -2.6-116.6 135.5 15.7 68.5 8.0 132 148 A G S S- 0 0 0 22,-2.5 2,-0.8 -2,-0.4 -1,-0.2 0.953 84.8-154.8 49.3 50.8 18.0 65.5 8.6 133 149 A Y > - 0 0 0 21,-0.4 3,-2.0 -3,-0.3 4,-0.3 -0.489 9.6-158.3 -62.3 103.9 17.8 64.7 4.9 134 150 A T T 3 S+ 0 0 7 -2,-0.8 4,-0.2 -30,-0.6 -1,-0.2 0.606 92.1 46.7 -61.6 -16.3 18.5 61.0 4.6 135 151 A K T 3> S+ 0 0 43 -31,-0.2 4,-2.4 1,-0.1 6,-0.3 -0.001 78.4 114.6-113.9 26.6 19.5 61.3 0.9 136 152 A N T <4>S+ 0 0 38 -3,-2.0 5,-2.7 25,-0.4 4,-0.2 0.954 81.4 37.7 -62.4 -52.8 21.7 64.4 1.5 137 153 A L T >45S+ 0 0 77 24,-0.3 3,-2.2 -4,-0.3 -1,-0.1 0.994 120.1 47.1 -62.0 -58.6 25.0 62.7 0.5 138 154 A Q T 345S+ 0 0 87 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.2 0.775 119.3 39.0 -52.7 -39.7 23.5 60.6 -2.3 139 155 A N T ><5S- 0 0 52 -4,-2.4 3,-1.6 3,-0.1 -1,-0.3 0.256 108.8-120.6 -96.8 9.0 21.5 63.5 -3.8 140 156 A R T < 5S- 0 0 182 -3,-2.2 -3,-0.2 1,-0.3 -4,-0.1 0.871 70.7 -59.2 55.2 36.2 24.4 66.0 -3.2 141 157 A G T 3 - 0 0 1 3,-0.5 3,-2.0 -2,-0.2 -31,-0.1 -0.992 47.2-108.2-113.4 118.1 15.9 67.6 -4.8 144 160 A P T 3 S+ 0 0 34 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.208 97.9 6.7 -50.9 138.6 16.1 66.3 -8.4 145 161 A N T 3 S+ 0 0 108 1,-0.2 -3,-0.0 -29,-0.0 0, 0.0 0.495 108.5 109.9 66.0 8.2 14.5 68.5 -11.1 146 162 A Y S < S- 0 0 5 -3,-2.0 -3,-0.5 -35,-0.0 -1,-0.2 -0.948 76.7-102.7-119.7 133.8 14.0 71.3 -8.4 147 163 A P > - 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