==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE ESTERASE) 16-NOV-95 1CUU . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR S.LONGHI,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8551.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 11 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 2 1 0 0 0 0 0 0 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 1 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 . 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 0 0 0 0 ANTIPARALLEL 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 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 0 238 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-124.5 4.9 67.2 32.9 2 18 A T + 0 0 41 1,-0.1 30,-2.2 30,-0.1 29,-2.1 0.568 360.0 59.8 -77.5 -8.6 6.1 63.9 31.4 3 19 A T + 0 0 77 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.978 56.5 162.9-125.8 124.3 4.4 61.7 34.1 4 20 A R + 0 0 42 -2,-0.5 52,-2.4 49,-0.0 3,-0.1 -0.989 11.5 167.7-140.7 125.2 0.7 61.6 34.8 5 21 A D B > +A 55 0A 46 -2,-0.4 4,-2.9 50,-0.2 5,-0.3 -0.292 23.9 144.2-130.0 47.6 -1.1 58.9 36.8 6 22 A D H > S+ 0 0 32 48,-2.2 4,-1.8 1,-0.2 49,-0.2 0.840 73.7 48.4 -57.5 -39.3 -4.4 60.6 37.3 7 23 A L H 4 S+ 0 0 0 47,-0.2 -1,-0.2 2,-0.2 48,-0.1 0.945 114.5 43.8 -67.8 -49.8 -6.4 57.4 36.9 8 24 A I H 4 S+ 0 0 75 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.900 122.1 39.3 -62.5 -41.8 -4.2 55.4 39.3 9 25 A N H < S+ 0 0 126 -4,-2.9 -1,-0.2 2,-0.1 -2,-0.2 0.728 95.8 110.7 -79.8 -25.5 -4.1 58.2 41.9 10 26 A G < - 0 0 13 -4,-1.8 2,-0.5 -5,-0.3 5,-0.1 -0.123 69.8-118.0 -59.4 146.4 -7.7 59.3 41.5 11 27 A N > - 0 0 114 3,-0.3 3,-1.6 1,-0.1 -1,-0.1 -0.715 10.2-147.5 -85.5 125.7 -10.5 58.9 44.0 12 28 A S G > S+ 0 0 73 -2,-0.5 3,-0.8 1,-0.3 -1,-0.1 0.820 97.9 65.1 -59.6 -31.0 -13.3 56.6 42.8 13 29 A A G 3 S+ 0 0 104 1,-0.3 -1,-0.3 -3,-0.0 2,-0.1 0.735 112.5 32.9 -65.0 -24.1 -15.7 58.8 44.9 14 30 A S G < S+ 0 0 82 -3,-1.6 -3,-0.3 2,-0.0 -1,-0.3 -0.524 83.7 178.9-133.8 66.1 -14.9 61.8 42.6 15 31 A a < - 0 0 42 -3,-0.8 -3,-0.1 77,-0.1 2,-0.1 -0.395 29.0-118.3 -67.3 144.8 -14.3 60.3 39.2 16 32 A A - 0 0 3 1,-0.1 35,-0.2 -2,-0.1 36,-0.2 -0.369 17.3-126.4 -76.0 162.3 -13.6 62.7 36.3 17 33 A D S S+ 0 0 87 34,-0.9 80,-2.9 1,-0.2 2,-0.4 0.743 94.9 41.0 -80.7 -26.5 -16.0 62.7 33.3 18 34 A V E -bc 52 97A 2 33,-1.8 35,-2.6 78,-0.2 2,-0.5 -0.988 65.0-167.7-127.6 134.5 -13.3 62.0 30.8 19 35 A I E -bc 53 98A 0 78,-2.2 80,-2.0 -2,-0.4 2,-0.5 -0.980 5.8-163.6-125.2 120.3 -10.3 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.0 35,-2.9 -2,-0.5 2,-0.5 -0.916 2.0-168.5-107.0 121.6 -7.4 59.8 28.6 21 37 A I E -bc 55 100A 0 78,-2.2 80,-1.6 -2,-0.5 2,-0.4 -0.950 13.2-177.8-112.6 122.9 -5.0 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.1 35,-2.0 -2,-0.5 2,-0.5 -0.973 18.8-153.5-130.3 137.5 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.2 80,-1.8 -2,-0.4 9,-0.1 -0.909 20.7-138.0-111.0 126.9 1.2 55.5 25.2 24 40 A R - 0 0 19 -2,-0.5 82,-0.3 7,-0.3 9,-0.1 -0.114 22.3 -99.4 -76.0 171.2 4.5 57.2 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.5 80,-0.2 79,-0.1 -0.290 57.6 -61.3 -83.6 176.4 7.0 56.6 21.7 26 42 A S T 3 S+ 0 0 20 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.261 118.3 3.0 -62.7 141.0 10.2 54.6 21.9 27 43 A T T 3 S+ 0 0 115 36,-3.0 -1,-0.2 35,-0.3 2,-0.1 0.495 94.8 142.3 64.0 6.4 12.9 55.7 24.3 28 44 A E < - 0 0 29 -3,-1.5 -1,-0.2 35,-0.1 2,-0.1 -0.405 48.1-111.7 -77.5 156.9 10.7 58.6 25.5 29 45 A T S > S- 0 0 92 -3,-0.1 4,-1.9 -2,-0.1 3,-0.5 -0.388 70.6 -2.1 -88.3 167.0 10.6 59.6 29.2 30 46 A G T 4 S- 0 0 30 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.251 105.1 -67.4 53.9-145.4 8.0 59.4 31.9 31 47 A N T 4 S+ 0 0 6 -29,-2.1 26,-0.8 2,-0.1 -7,-0.3 0.335 132.2 47.8-119.9 5.8 4.8 57.9 30.7 32 48 A L T > S- 0 0 0 -30,-2.2 4,-1.7 -3,-0.5 3,-0.4 0.584 82.0-172.0-116.7 -21.0 3.7 60.8 28.4 33 49 A G T < - 0 0 2 -4,-1.9 -1,-0.1 -31,-0.6 -2,-0.1 -0.174 54.5 -32.6 63.3-149.0 6.9 61.4 26.4 34 50 A T T 4 S+ 0 0 96 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.782 138.3 33.8 -79.4 -33.0 7.2 64.4 24.0 35 51 A L T >> S+ 0 0 11 -3,-0.4 4,-1.6 2,-0.1 3,-0.5 0.774 100.2 75.3 -94.6 -32.5 3.7 64.8 22.7 36 52 A G H 3X S+ 0 0 1 -4,-1.7 4,-2.8 1,-0.2 5,-0.2 0.884 90.2 55.1 -48.9 -50.9 1.6 63.7 25.7 37 53 A P H 3> S+ 0 0 32 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.879 107.3 50.9 -54.0 -40.5 2.0 66.9 27.8 38 54 A S H <> S+ 0 0 40 -3,-0.5 4,-1.6 -4,-0.3 -2,-0.2 0.896 112.0 46.2 -64.5 -42.4 0.7 69.2 25.0 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 5,-0.2 0.964 111.7 53.1 -64.7 -47.1 -2.4 67.1 24.5 40 56 A A H X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.909 106.0 51.7 -53.7 -50.5 -3.0 67.0 28.3 41 57 A S H X S+ 0 0 66 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.897 111.6 47.3 -56.6 -42.3 -2.8 70.8 28.7 42 58 A N H X S+ 0 0 62 -4,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.862 110.7 51.2 -70.2 -34.1 -5.4 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 5,-0.4 0.926 108.9 51.7 -67.8 -42.2 -7.7 68.6 27.3 44 60 A E H X S+ 0 0 24 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.869 106.3 55.0 -61.0 -37.8 -7.6 70.3 30.7 45 61 A S H < S+ 0 0 101 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.902 113.3 41.8 -62.0 -41.5 -8.5 73.6 29.1 46 62 A A H < S+ 0 0 32 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.2 0.912 131.6 20.1 -73.8 -45.0 -11.6 72.1 27.6 47 63 A F H < S- 0 0 47 -4,-2.7 4,-0.2 -5,-0.1 -3,-0.2 0.520 107.7-116.0-104.5 -9.5 -12.9 70.0 30.5 48 64 A G >X - 0 0 31 -4,-2.3 3,-1.1 -5,-0.4 4,-1.1 0.207 34.5 -77.9 85.9 150.3 -11.1 71.6 33.4 49 65 A K T 34 S+ 0 0 131 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.860 133.6 42.3 -49.6 -44.1 -8.5 70.0 35.7 50 66 A D T 34 S+ 0 0 148 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.651 107.9 63.2 -80.9 -13.7 -11.2 68.0 37.7 51 67 A G T <4 S+ 0 0 15 -3,-1.1 -33,-1.8 -4,-0.2 -34,-0.9 0.675 104.6 40.7 -86.0 -17.5 -13.1 67.1 34.5 52 68 A V E < - b 0 18A 0 -4,-1.1 2,-0.5 -3,-0.4 -33,-0.2 -0.992 63.0-152.1-137.6 137.8 -10.4 65.0 32.9 53 69 A W E - b 0 19A 26 -35,-2.6 -33,-3.0 -2,-0.4 2,-0.5 -0.933 11.7-153.1-108.2 128.6 -7.9 62.5 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.2 -35,-0.2 2,-0.4 -0.906 17.4 178.2-101.8 125.2 -4.6 62.1 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.1 -2,-0.5 -50,-0.2 -0.949 11.3-160.5-134.4 114.1 -3.1 58.6 32.4 56 72 A G E - b 0 22A 0 -52,-2.4 2,-0.9 -2,-0.4 -33,-0.2 -0.502 30.2-108.8 -87.0 159.3 0.1 57.6 30.7 57 73 A V + 0 0 0 -35,-2.0 -33,-0.3 -26,-0.8 25,-0.1 -0.802 59.8 140.5 -91.9 106.2 1.0 53.9 30.1 58 74 A G > + 0 0 16 -2,-0.9 3,-2.6 23,-0.1 5,-0.1 0.186 30.8 75.6-111.1-123.6 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 44 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.271 116.8 1.9 52.2-120.0 4.5 50.0 34.4 60 76 A A T 3 S+ 0 0 37 17,-0.2 2,-1.3 18,-0.1 -1,-0.3 0.548 106.3 101.1 -75.4 -11.9 5.7 47.3 32.1 61 77 A Y < + 0 0 0 -3,-2.6 -1,-0.1 1,-0.2 13,-0.0 -0.673 41.4 168.2 -79.8 99.3 5.7 49.5 29.0 62 78 A R - 0 0 160 -2,-1.3 -35,-0.3 2,-0.1 -1,-0.2 0.467 40.9-132.5 -87.7 -8.4 9.4 50.3 28.7 63 79 A A - 0 0 2 1,-0.2 -36,-3.0 -37,-0.1 2,-0.5 0.910 35.4-175.2 53.8 46.7 9.1 51.8 25.2 64 80 A T > - 0 0 67 -38,-0.2 3,-1.6 1,-0.1 4,-0.3 -0.643 25.5-140.0 -78.1 121.7 12.1 49.7 24.1 65 81 A L G > S+ 0 0 101 -2,-0.5 3,-2.0 1,-0.3 4,-0.2 0.862 98.7 59.7 -47.5 -46.9 13.0 50.5 20.5 66 82 A G G > S+ 0 0 52 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.781 89.4 71.9 -57.0 -28.9 13.7 46.9 19.5 67 83 A D G X S+ 0 0 41 -3,-1.6 3,-1.4 1,-0.3 -1,-0.3 0.616 75.9 80.4 -65.9 -10.8 10.2 45.9 20.4 68 84 A N G < S+ 0 0 16 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.797 89.0 57.7 -63.7 -25.1 8.9 47.7 17.2 69 85 A A G < S+ 0 0 78 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.547 82.7 105.1 -82.3 -11.6 10.1 44.5 15.4 70 86 A L S X S- 0 0 72 -3,-1.4 3,-2.3 -4,-0.2 5,-0.1 -0.348 91.4 -95.4 -67.6 156.3 7.9 42.2 17.4 71 87 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.819 123.7 34.9 -38.5 -51.0 4.7 40.8 15.6 72 88 A R T 3 S- 0 0 80 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.409 118.3-103.9 -92.4 5.6 2.3 43.4 17.0 73 89 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 1,-0.2 36,-0.2 0.543 98.2 39.8 86.3 6.0 4.8 46.2 17.0 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.2 -0.935 96.1 -71.6-166.2 178.4 5.3 46.1 20.7 75 91 A S > - 0 0 22 -2,-0.3 4,-1.9 1,-0.1 3,-0.2 -0.511 30.4-124.6 -86.4 157.5 5.7 43.6 23.6 76 92 A S H > S+ 0 0 101 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.881 113.2 56.6 -64.4 -37.2 3.0 41.3 25.1 77 93 A A H > S+ 0 0 53 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.879 105.5 50.6 -62.2 -38.9 3.8 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.930 109.0 50.8 -65.8 -44.0 3.1 46.3 27.3 79 95 A I H X S+ 0 0 7 -4,-1.9 4,-2.8 1,-0.2 5,-0.2 0.924 109.1 51.3 -60.1 -42.7 -0.2 45.3 25.8 80 96 A R H X S+ 0 0 204 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.897 108.5 53.2 -62.5 -36.5 -1.2 43.7 29.1 81 97 A E H X S+ 0 0 53 -4,-1.8 4,-1.2 2,-0.2 -2,-0.2 0.944 112.4 42.4 -64.1 -48.2 -0.2 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 3,-0.3 0.903 112.2 53.8 -67.5 -40.1 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 32 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.919 106.9 53.7 -58.4 -42.8 -5.3 46.6 28.8 84 100 A G H X S+ 0 0 19 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.812 106.0 52.6 -62.7 -31.7 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.2 4,-2.5 -3,-0.3 -1,-0.2 0.910 108.8 48.4 -71.9 -41.3 -5.4 50.5 32.5 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.919 113.5 49.1 -62.6 -41.9 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 100 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.906 109.7 50.9 -64.6 -40.2 -10.0 47.8 32.8 88 104 A Q H X S+ 0 0 81 -4,-2.2 4,-3.2 2,-0.2 5,-0.3 0.910 110.7 49.5 -63.4 -40.9 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 7,-0.2 0.931 110.5 50.0 -63.1 -44.8 -10.8 52.9 34.2 90 106 A N H < S+ 0 0 46 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.882 117.7 40.0 -60.9 -40.5 -13.9 50.8 33.5 91 107 A T H < S+ 0 0 114 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.930 120.0 41.9 -75.8 -49.0 -14.0 49.6 37.1 92 108 A K H < S+ 0 0 50 -4,-3.2 -2,-0.2 1,-0.2 -3,-0.2 0.901 133.3 17.4 -67.5 -43.2 -13.1 52.8 38.9 93 109 A a >< + 0 0 5 -4,-2.7 3,-1.6 -5,-0.3 -1,-0.2 -0.621 64.3 171.4-134.7 77.7 -15.2 55.1 36.8 94 110 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.723 80.5 51.5 -59.7 -22.2 -17.9 53.2 34.9 95 111 A D T 3 S+ 0 0 144 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.495 85.5 107.6 -95.4 -3.0 -19.7 56.4 33.7 96 112 A A < - 0 0 7 -3,-1.6 2,-0.4 -7,-0.2 -78,-0.2 -0.430 69.3-125.7 -76.5 148.1 -16.6 58.2 32.3 97 113 A T E -c 18 0A 16 -80,-2.9 -78,-2.2 -2,-0.1 2,-0.3 -0.788 29.4-142.6 -90.5 134.5 -16.1 58.6 28.6 98 114 A L E +cd 19 125A 2 26,-2.1 28,-2.4 -2,-0.4 29,-0.5 -0.722 20.8 179.0-103.4 150.9 -12.7 57.2 27.5 99 115 A I E -cd 20 127A 1 -80,-2.0 -78,-2.2 -2,-0.3 2,-0.3 -0.969 9.7-169.3-141.8 151.5 -10.3 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.0 29,-2.0 -2,-0.3 2,-0.3 -0.908 9.3 171.5-141.7 167.8 -7.0 57.1 23.9 101 117 A G E -cd 22 129A 0 -80,-1.6 -78,-2.2 -2,-0.3 2,-0.3 -0.981 5.4-173.7-169.7 163.4 -3.8 57.9 21.9 102 118 A G E -cd 23 130A 0 27,-1.9 29,-2.7 -2,-0.3 2,-0.4 -0.984 14.6-141.6-164.1 154.7 -0.3 56.8 21.1 103 119 A Y E > - d 0 131A 16 -80,-1.8 3,-2.4 -2,-0.3 29,-0.2 -0.984 65.7 -41.0-125.8 131.5 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 9 27,-2.7 4,-1.7 -2,-0.4 3,-1.1 -0.306 139.5 8.2 57.0-122.4 5.1 55.5 17.2 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.889 133.3 58.1 -55.6 -35.5 5.4 52.3 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.4 4,-2.6 -82,-0.3 -1,-0.3 0.810 101.5 54.7 -63.7 -29.6 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.1 4,-2.4 24,-0.3 -1,-0.2 0.903 109.4 46.1 -70.2 -41.1 0.4 53.9 18.5 108 124 A A H X S+ 0 0 1 -4,-1.7 4,-2.9 2,-0.2 -2,-0.2 0.910 113.3 50.9 -65.4 -41.3 1.0 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 -36,-0.2 5,-0.2 0.922 109.6 49.3 -61.5 -45.8 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.942 113.0 47.7 -60.1 -45.2 -2.8 51.5 21.5 111 127 A A H X S+ 0 0 4 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.932 113.5 46.7 -61.7 -48.0 -4.0 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.9 4,-1.9 -40,-0.2 -1,-0.2 0.924 114.0 47.5 -62.3 -45.0 -3.1 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.8 4,-1.5 2,-0.2 -2,-0.2 0.941 112.3 48.3 -62.2 -48.4 -4.7 46.9 23.1 114 130 A I H < S+ 0 0 0 -4,-2.6 3,-0.3 1,-0.2 -1,-0.2 0.908 109.6 54.2 -60.8 -39.4 -7.9 48.2 21.7 115 131 A E H < S+ 0 0 67 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.889 114.2 40.5 -61.4 -41.1 -8.1 45.2 19.4 116 132 A D H < S+ 0 0 74 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.614 93.1 113.8 -82.8 -16.3 -7.9 42.8 22.3 117 133 A L S < S- 0 0 4 -4,-1.5 2,-0.2 -3,-0.3 -3,-0.0 -0.192 81.1 -97.3 -58.6 147.8 -10.2 44.8 24.6 118 134 A D >> - 0 0 95 1,-0.1 4,-2.6 4,-0.0 3,-1.6 -0.489 36.6-123.4 -64.1 131.7 -13.5 43.5 25.7 119 135 A S H 3> S+ 0 0 61 1,-0.3 4,-2.7 2,-0.2 -1,-0.1 0.810 107.9 60.5 -48.1 -39.1 -16.1 45.1 23.4 120 136 A A H 34 S+ 0 0 59 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.833 113.5 36.5 -62.3 -31.8 -18.1 46.6 26.2 121 137 A I H X4 S+ 0 0 10 -3,-1.6 3,-2.0 2,-0.2 4,-0.3 0.879 114.0 55.7 -85.8 -42.5 -15.0 48.7 27.3 122 138 A R H >< S+ 0 0 26 -4,-2.6 3,-2.0 1,-0.3 -2,-0.2 0.897 101.2 59.8 -55.8 -40.5 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 96 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.606 95.3 64.2 -66.2 -11.0 -17.1 50.8 22.9 124 140 A K T < S+ 0 0 62 -3,-2.0 -26,-2.1 -5,-0.1 2,-1.2 0.539 76.1 97.3 -87.4 -11.3 -16.6 53.4 25.6 125 141 A I E < -d 98 0A 0 -3,-2.0 -26,-0.2 -4,-0.3 3,-0.1 -0.707 56.1-171.1 -82.7 100.4 -13.6 54.9 23.8 126 142 A A E - 0 0 3 -28,-2.4 2,-0.3 -2,-1.2 -1,-0.2 0.697 66.7 -3.3 -64.6 -23.4 -15.2 57.8 22.0 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.0 -3,-0.1 2,-0.4 -0.943 57.5-157.9-169.4 148.7 -12.1 58.6 20.0 128 144 A T E -de 100 151A 0 22,-2.5 24,-2.1 -2,-0.3 2,-0.4 -0.999 7.5-157.8-136.7 135.2 -8.5 57.5 19.5 129 145 A V E -de 101 152A 0 -29,-2.0 -27,-1.9 -2,-0.4 2,-0.5 -0.954 6.1-169.5-116.5 131.4 -5.6 59.4 18.0 130 146 A L E -de 102 153A 0 22,-2.5 24,-3.0 -2,-0.4 2,-0.4 -0.977 2.8-164.3-123.0 124.0 -2.5 57.7 16.5 131 147 A F E S-de 103 154A 0 -29,-2.7 -27,-2.7 -2,-0.5 -24,-0.3 -0.912 77.4 -4.0-106.1 136.1 0.7 59.6 15.5 132 148 A G S S- 0 0 0 22,-2.6 2,-0.7 -2,-0.4 -1,-0.2 0.925 85.8-153.1 47.5 51.3 3.3 58.0 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-2.0 -3,-0.3 4,-0.3 -0.423 10.1-159.1 -61.1 104.2 1.3 54.8 13.3 134 150 A T T 3 S+ 0 0 4 -2,-0.7 4,-0.2 -30,-0.6 -1,-0.2 0.620 92.0 45.5 -62.5 -18.8 3.9 52.0 12.7 135 151 A K T 3> S+ 0 0 46 1,-0.1 4,-2.7 2,-0.1 6,-0.3 0.063 78.3 117.2-111.8 23.2 1.2 49.6 11.5 136 152 A N T <4>S+ 0 0 36 -3,-2.0 5,-2.6 25,-0.4 4,-0.3 0.932 81.0 36.4 -56.5 -51.2 -0.5 52.1 9.3 137 153 A L T >45S+ 0 0 79 24,-0.3 3,-1.4 -4,-0.3 -1,-0.2 0.958 117.8 51.6 -68.6 -48.1 0.1 50.3 6.0 138 154 A Q T 345S+ 0 0 85 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.847 119.0 36.0 -57.2 -38.8 -0.4 46.8 7.5 139 155 A N T ><5S- 0 0 55 -4,-2.7 3,-1.3 3,-0.1 -1,-0.3 0.289 109.3-119.4 -98.8 7.6 -3.7 47.8 9.1 140 156 A R T < 5S- 0 0 183 -3,-1.4 -3,-0.2 -4,-0.3 -4,-0.1 0.865 71.2 -56.7 56.7 39.6 -4.9 50.0 6.2 141 157 A G T 3 - 0 0 1 3,-0.5 3,-1.9 -2,-0.2 -31,-0.1 -0.983 45.6-106.4-113.1 121.9 -7.5 49.9 14.4 144 160 A P T 3 S+ 0 0 32 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.249 100.3 6.5 -51.7 135.0 -9.0 46.3 14.2 145 161 A N T 3 S+ 0 0 108 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.591 109.0 107.5 67.5 15.6 -12.5 46.0 15.6 146 162 A Y S < S- 0 0 3 -3,-1.9 -3,-0.5 -23,-0.0 -1,-0.2 -0.980 75.5-104.2-129.1 134.3 -12.8 49.8 16.1 147 163 A P > - 0 0 43 0, 0.0 3,-1.2 0, 0.0 4,-0.2 -0.235 16.4-137.3 -57.9 137.8 -14.9 52.3 14.0 148 164 A A G > S+ 0 0 49 1,-0.3 3,-1.7 2,-0.2 -2,-0.0 0.851 102.5 61.5 -61.9 -36.6 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 105 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.700 104.7 48.4 -66.4 -19.1 -15.2 57.5 12.4 150 166 A R G < S+ 0 0 67 -3,-1.2 -22,-2.5 -23,-0.1 2,-0.4 0.331 101.2 85.1 -99.8 6.3 -13.7 57.3 15.9 151 167 A T E < -e 128 0A 18 -3,-1.7 2,-0.4 -24,-0.2 -22,-0.2 -0.888 50.6-177.8-114.4 137.1 -10.2 57.0 14.6 152 168 A K E -e 129 0A 75 -24,-2.1 -22,-2.5 -2,-0.4 2,-0.4 -0.980 7.5-166.8-132.8 123.8 -7.7 59.8 13.6 153 169 A V E -e 130 0A 41 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.914 7.6-162.1-114.0 130.7 -4.3 59.0 12.2 154 170 A F E +e 131 0A 18 -24,-3.0 -22,-2.6 -2,-0.4 2,-0.5 -0.960 21.8 163.4-110.6 107.4 -1.6 61.5 11.8 155 171 A b - 0 0 43 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.956 27.5-142.3-130.0 108.5 1.0 60.2 9.4 156 172 A N > - 0 0 46 -2,-0.5 3,-2.1 15,-0.2 2,-0.2 -0.403 27.7-100.5 -69.7 148.7 3.5 62.7 7.9 157 173 A T T 3 S+ 0 0 146 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.492 113.9 23.9 -67.3 131.6 4.6 62.5 4.3 158 174 A G T 3 S+ 0 0 42 1,-0.2 2,-1.4 -2,-0.2 -1,-0.3 0.388 83.5 130.8 92.7 -8.4 8.1 61.0 4.4 159 175 A D X - 0 0 3 -3,-2.1 3,-1.9 12,-0.2 4,-0.4 -0.717 44.9-161.2 -81.2 99.1 7.5 59.2 7.7 160 176 A L G > >S+ 0 0 64 -2,-1.4 5,-2.0 1,-0.3 3,-1.2 0.726 80.7 67.6 -54.7 -26.8 8.7 55.8 6.7 161 177 A V G > 5S+ 0 0 4 6,-0.3 3,-0.7 1,-0.3 -25,-0.4 0.759 97.4 55.1 -68.7 -21.4 6.9 54.0 9.6 162 178 A b G < 5S+ 0 0 9 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.620 105.2 55.0 -83.4 -10.4 3.6 54.8 8.0 163 179 A T G < 5S- 0 0 100 -3,-1.2 -1,-0.2 -4,-0.4 -2,-0.2 0.173 129.5 -85.1-110.6 17.4 4.7 53.3 4.8 164 180 A G T < 5S+ 0 0 37 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.509 94.1 104.6 96.0 3.8 5.6 49.8 6.1 165 181 A S < - 0 0 37 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.641 62.4-141.4-112.1 171.2 9.2 50.3 7.3 166 182 A L + 0 0 93 -2,-0.2 2,-0.4 -3,-0.1 -5,-0.1 0.152 60.6 124.7-115.0 14.9 10.8 50.7 10.7 167 183 A I - 0 0 103 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.625 56.5-139.0 -78.8 131.1 13.3 53.4 9.6 168 184 A V + 0 0 82 -2,-0.4 2,-0.2 -8,-0.1 -9,-0.1 -0.839 30.3 171.1 -96.0 112.6 13.1 56.6 11.7 169 185 A A > - 0 0 29 -2,-0.7 3,-1.8 -11,-0.1 4,-0.4 -0.699 49.1 -89.2-113.7 170.4 13.4 59.7 9.5 170 186 A A G > S+ 0 0 79 1,-0.3 3,-2.1 -2,-0.2 4,-0.1 0.832 120.4 60.5 -49.5 -44.7 13.0 63.4 10.3 171 187 A P G > S+ 0 0 38 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 0.768 93.4 67.0 -59.1 -22.8 9.2 63.5 9.5 172 188 A H G < S+ 0 0 5 -3,-1.8 3,-0.2 1,-0.3 -2,-0.2 0.705 102.2 47.8 -68.4 -19.6 8.6 60.9 12.3 173 189 A L G < S+ 0 0 118 -3,-2.1 3,-0.3 -4,-0.4 -1,-0.3 0.217 91.7 85.2-104.8 13.9 9.7 63.6 14.8 174 190 A A < + 0 0 52 -3,-1.4 4,-0.2 1,-0.2 -1,-0.2 -0.203 49.6 106.8-111.7 43.8 7.6 66.3 13.4 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.2 1,-0.2 5,-0.2 0.449 44.2 104.0-100.1 2.9 4.2 65.8 15.2 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.4 1,-0.2 5,-0.2 0.896 80.2 48.6 -48.2 -56.0 4.4 68.7 17.6 177 193 A P H > S+ 0 0 77 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.888 111.2 51.2 -54.7 -42.3 1.9 70.9 15.7 178 194 A D H 4>S+ 0 0 35 1,-0.2 5,-2.6 -3,-0.2 3,-0.2 0.902 107.9 51.3 -62.9 -42.5 -0.6 68.1 15.4 179 195 A A H <5S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -3,-0.1 0.779 111.5 50.1 -65.4 -26.9 -0.4 67.4 19.1 180 196 A R H <5S+ 0 0 141 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.749 129.6 2.0 -82.9 -28.7 -1.1 71.1 19.9 181 197 A G T X5S+ 0 0 28 -4,-1.5 4,-2.4 -3,-0.2 5,-0.2 0.622 125.6 34.6-123.8 -82.1 -4.1 71.5 17.6 182 198 A P H >5S+ 0 0 48 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.822 113.8 58.1 -53.1 -35.1 -5.9 68.9 15.5 183 199 A C H > S+ 0 0 5 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.884 115.3 59.7 -62.5 -30.7 -7.0 67.7 21.0 185 201 A E H X S+ 0 0 128 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.953 108.9 43.3 -58.0 -47.4 -9.6 69.3 18.6 186 202 A F H X S+ 0 0 23 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.929 114.8 48.7 -63.2 -49.1 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.907 112.4 47.9 -60.0 -44.4 -10.7 64.3 20.9 188 204 A I H X S+ 0 0 26 -4,-3.0 4,-2.8 -5,-0.2 5,-0.2 0.938 111.9 50.3 -62.6 -45.1 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 107 -4,-2.3 4,-2.0 -5,-0.3 -2,-0.2 0.912 110.7 49.1 -59.9 -44.9 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 41 -4,-2.6 4,-0.9 2,-0.2 -1,-0.2 0.842 112.0 48.2 -66.2 -34.6 -15.6 63.2 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.0 4,-2.6 -5,-0.2 3,-0.6 0.932 112.9 47.5 -70.8 -44.9 -16.2 63.5 23.6 192 208 A R H 3X S+ 0 0 115 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.830 101.9 65.4 -66.2 -30.0 -18.8 66.2 23.1 193 209 A A H 3< S+ 0 0 78 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.866 116.5 26.9 -60.1 -37.0 -20.5 64.3 20.4 194 210 A V H << S+ 0 0 83 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.749 129.7 38.9 -98.2 -28.0 -21.5 61.6 22.9 195 211 A R H < S- 0 0 100 -4,-2.6 2,-0.2 1,-0.3 -3,-0.2 0.663 86.1-159.1 -96.1 -16.7 -21.6 63.6 26.2 196 212 A G < 0 0 41 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.1 -0.551 360.0 360.0 71.7-140.5 -23.2 66.8 24.8 197 213 A S 0 0 157 -2,-0.2 -1,-0.1 -4,-0.1 -4,-0.0 0.137 360.0 360.0 164.8 360.0 -22.4 69.7 27.1