==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-JUN-12 4FMP . COMPND 2 MOLECULE: LIPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR N.D.NISBAR,R.N.Z.R.A.RAHMAN,M.S.M.ALI,A.T.C.LEOW . 762 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28671.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 504 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 48 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 25.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.6 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 3 2 3 4 0 2 4 0 0 4 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 4 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 . 8 0 4 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 . 4 0 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 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 A 0 0 135 0, 0.0 2,-0.3 0, 0.0 380,-0.2 0.000 360.0 360.0 360.0 -33.0 27.9 -16.8 -1.2 2 6 A N - 0 0 55 378,-1.6 377,-0.0 379,-0.1 0, 0.0 -0.787 360.0-166.8-140.4 169.1 25.7 -17.5 1.9 3 7 A D + 0 0 90 -2,-0.3 40,-0.2 2,-0.0 377,-0.1 0.304 45.0 144.5-121.4 -7.2 22.9 -19.2 3.9 4 8 A A - 0 0 19 375,-0.1 99,-0.2 99,-0.1 2,-0.2 -0.064 44.6-131.1 -54.6 134.5 22.7 -17.0 7.0 5 9 A P - 0 0 6 0, 0.0 99,-2.5 0, 0.0 2,-0.4 -0.496 23.3-118.4 -78.9 166.1 19.3 -16.5 8.5 6 10 A I E -ab 44 104A 4 37,-2.7 39,-2.4 97,-0.2 2,-0.5 -0.895 18.8-159.9-113.2 134.9 18.2 -12.9 9.3 7 11 A V E -ab 45 105A 0 97,-3.1 99,-2.5 -2,-0.4 2,-0.3 -0.974 11.0-147.4-119.2 122.4 17.4 -11.6 12.7 8 12 A L E -ab 46 106A 0 37,-2.6 39,-2.7 -2,-0.5 2,-0.4 -0.699 15.9-172.5 -90.5 143.1 15.2 -8.5 13.0 9 13 A L E -ab 47 107A 1 97,-2.1 99,-2.0 -2,-0.3 102,-0.1 -0.963 9.5-147.0-148.8 113.4 15.9 -6.2 16.0 10 14 A H - 0 0 3 37,-0.5 4,-0.1 -2,-0.4 99,-0.0 -0.122 9.9-128.7 -79.6-178.1 13.9 -3.2 17.0 11 15 A G - 0 0 0 2,-0.4 38,-0.1 99,-0.2 -1,-0.1 0.472 63.5 -36.9-107.1-126.8 14.8 0.1 18.6 12 16 A F S S+ 0 0 4 40,-0.1 2,-0.3 224,-0.0 97,-0.1 0.374 133.6 45.5 -97.5 3.8 13.6 2.1 21.5 13 17 A T S S+ 0 0 8 37,-0.0 -2,-0.4 2,-0.0 2,-0.1 -0.827 81.5 115.9-120.5 170.2 10.1 1.0 20.8 14 18 A G - 0 0 0 -2,-0.3 2,-0.3 -4,-0.1 34,-0.1 -0.415 29.6-172.4 134.6 147.6 9.5 -2.7 19.9 15 19 A W - 0 0 5 -2,-0.1 10,-0.4 32,-0.1 185,-0.1 -0.958 32.2 -81.3-163.9 155.8 7.8 -5.8 21.1 16 20 A G > - 0 0 14 -2,-0.3 3,-1.3 185,-0.1 6,-0.2 -0.142 47.6 -96.0 -68.6 166.2 7.5 -9.6 20.3 17 21 A R T 3 S+ 0 0 64 1,-0.3 -1,-0.1 29,-0.2 31,-0.0 0.739 125.2 41.9 -57.1 -22.3 5.3 -11.3 17.7 18 22 A E T > S+ 0 0 169 3,-0.1 3,-0.5 4,-0.0 -1,-0.3 0.492 96.8 93.1-102.7 -9.8 2.6 -12.0 20.2 19 23 A E G X S+ 0 0 28 -3,-1.3 3,-1.7 1,-0.2 181,-0.2 -0.326 80.2 31.1 -77.5 168.2 2.7 -8.7 21.9 20 24 A M G > S- 0 0 1 179,-2.7 3,-2.2 1,-0.3 -1,-0.2 0.850 130.9 -71.6 53.7 34.0 0.4 -5.8 20.8 21 25 A F G < S- 0 0 126 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.832 95.1 -52.6 51.4 34.6 -2.3 -8.3 19.8 22 26 A G G < S+ 0 0 28 -3,-1.7 -1,-0.3 1,-0.3 2,-0.3 0.253 95.3 142.8 90.7 -14.2 -0.2 -9.4 16.8 23 27 A F < - 0 0 39 -3,-2.2 2,-0.4 164,-0.1 -1,-0.3 -0.467 51.5-129.5 -52.5 119.4 0.3 -5.9 15.4 24 28 A K > - 0 0 34 4,-0.4 4,-2.0 -2,-0.3 7,-0.1 -0.605 20.1-154.6 -90.8 133.8 3.9 -6.2 14.2 25 29 A Y T 4 S+ 0 0 6 -10,-0.4 2,-1.6 -2,-0.4 -1,-0.2 0.955 97.4 59.8 -60.2 -49.5 6.7 -3.9 14.9 26 30 A W T 4 S+ 0 0 7 1,-0.2 7,-2.2 -3,-0.1 8,-0.4 -0.622 128.3 3.8 -78.1 88.1 8.2 -5.1 11.7 27 31 A G T >> S- 0 0 0 331,-2.4 3,-2.0 -2,-1.6 4,-0.8 0.024 82.5-177.5 129.8 -26.9 5.6 -4.2 9.2 28 32 A G G >< S- 0 0 9 -4,-2.0 3,-0.8 1,-0.2 -4,-0.4 -0.062 74.2 -4.1 41.1-126.3 3.0 -2.3 11.4 29 33 A V G 34 S+ 0 0 80 330,-1.4 -1,-0.2 1,-0.2 331,-0.1 0.607 134.5 59.4 -70.8 -16.4 -0.1 -1.3 9.2 30 34 A R G <4 S- 0 0 73 -3,-2.0 2,-0.3 329,-0.8 -1,-0.2 0.637 114.4 -90.6 -81.8 -24.1 1.5 -2.6 6.0 31 35 A G << - 0 0 27 -3,-0.8 2,-0.6 -4,-0.8 -7,-0.2 -0.994 54.2 -43.9 143.8-157.7 2.0 -6.3 7.0 32 36 A D > - 0 0 30 -2,-0.3 4,-2.0 1,-0.2 -5,-0.2 -0.873 37.4-167.8-125.3 95.6 4.4 -8.7 8.5 33 37 A I H > S+ 0 0 0 -7,-2.2 4,-2.3 -2,-0.6 5,-0.2 0.877 88.2 54.1 -54.4 -43.4 7.9 -8.3 7.2 34 38 A E H > S+ 0 0 24 -8,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.937 107.6 51.3 -53.4 -49.9 9.1 -11.6 8.8 35 39 A Q H > S+ 0 0 85 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.966 110.2 49.5 -54.1 -51.2 6.3 -13.5 7.0 36 40 A W H X S+ 0 0 31 -4,-2.0 4,-1.6 1,-0.3 -1,-0.2 0.860 111.5 48.0 -55.7 -41.5 7.3 -11.8 3.6 37 41 A L H <>S+ 0 0 1 -4,-2.3 5,-3.1 -5,-0.2 -1,-0.3 0.912 114.3 46.4 -70.4 -38.1 11.0 -12.7 4.1 38 42 A N H ><5S+ 0 0 25 -4,-2.7 3,-3.0 3,-0.2 -2,-0.2 0.976 110.0 52.6 -64.8 -57.7 10.0 -16.3 5.0 39 43 A D H 3<5S+ 0 0 77 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.843 109.7 52.1 -36.6 -42.3 7.5 -16.7 2.0 40 44 A N T 3<5S- 0 0 62 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.452 126.0-102.7 -84.9 1.0 10.3 -15.5 -0.2 41 45 A G T < 5S+ 0 0 3 -3,-3.0 2,-0.6 1,-0.3 -3,-0.2 0.686 82.0 124.3 93.2 19.9 12.7 -18.1 1.1 42 46 A Y < - 0 0 24 -5,-3.1 2,-0.4 -6,-0.2 -1,-0.3 -0.974 60.9-131.3-114.4 114.3 14.9 -16.0 3.5 43 47 A R + 0 0 29 -2,-0.6 -37,-2.7 -40,-0.2 2,-0.4 -0.539 36.0 179.5 -74.5 124.6 14.7 -17.6 6.9 44 48 A T E -a 6 0A 4 -2,-0.4 2,-0.3 -39,-0.2 -37,-0.2 -0.984 17.6-174.7-138.5 140.4 14.0 -14.8 9.4 45 49 A Y E -a 7 0A 29 -39,-2.4 -37,-2.6 -2,-0.4 2,-0.4 -0.864 19.0-134.4-130.2 157.4 13.5 -14.5 13.2 46 50 A T E -a 8 0A 28 -2,-0.3 2,-0.3 -39,-0.2 -29,-0.2 -0.968 12.4-151.6-119.5 123.2 12.5 -11.5 15.4 47 51 A L E -a 9 0A 0 -39,-2.7 -37,-0.5 -2,-0.4 2,-0.4 -0.708 4.9-160.6 -86.0 145.8 14.3 -10.5 18.7 48 52 A A + 0 0 11 -2,-0.3 2,-0.3 -39,-0.1 17,-0.1 -0.981 22.8 157.9-126.4 123.4 12.4 -8.8 21.4 49 53 A V - 0 0 0 -2,-0.4 9,-0.1 -38,-0.1 10,-0.0 -0.844 53.9 -61.1-142.3 168.8 14.5 -6.9 24.1 50 54 A G - 0 0 0 -2,-0.3 3,-0.3 153,-0.2 153,-0.1 -0.353 40.9-155.0 -64.8 122.6 13.9 -4.1 26.6 51 55 A P S S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 152,-0.1 0.845 93.9 35.3 -62.7 -35.3 13.0 -1.0 24.5 52 56 A L S S+ 0 0 0 150,-0.4 184,-2.5 184,-0.1 185,-0.5 0.486 96.7 103.6 -98.9 -7.2 14.2 1.4 27.3 53 57 A S B S-H 235 0B 0 -3,-0.3 182,-0.2 182,-0.2 151,-0.0 -0.235 81.2 -90.0 -72.3 157.1 17.2 -0.6 28.5 54 58 A S > - 0 0 2 180,-0.7 4,-2.8 181,-0.2 182,-0.2 -0.239 35.3-108.6 -58.7 161.0 20.8 0.2 27.7 55 59 A N H > S+ 0 0 0 180,-0.3 4,-3.8 2,-0.2 5,-0.3 0.901 121.7 55.4 -55.6 -41.7 22.4 -1.3 24.6 56 60 A W H > S+ 0 0 28 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.968 109.9 43.4 -52.6 -53.5 24.5 -3.4 27.0 57 61 A D H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.939 116.8 49.3 -64.1 -43.6 21.4 -4.9 28.7 58 62 A R H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.903 109.3 49.5 -60.5 -42.6 19.9 -5.3 25.2 59 63 A A H X S+ 0 0 0 -4,-3.8 4,-2.5 1,-0.2 -1,-0.2 0.886 111.2 51.3 -63.7 -37.9 22.9 -7.0 23.7 60 64 A C H X S+ 0 0 3 -4,-2.4 4,-2.0 -5,-0.3 12,-0.3 0.882 111.2 46.9 -65.4 -39.6 22.9 -9.4 26.8 61 65 A E H X S+ 0 0 3 -4,-2.3 4,-2.8 -5,-0.2 5,-0.3 0.957 111.4 52.3 -66.7 -43.7 19.3 -10.2 26.3 62 66 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.3 -2,-0.2 0.885 106.0 53.4 -60.3 -43.6 19.8 -10.8 22.6 63 67 A Y H >X S+ 0 0 34 -4,-2.5 4,-2.1 2,-0.2 3,-0.6 0.979 111.1 46.8 -56.2 -51.8 22.6 -13.1 23.3 64 68 A A H 3X S+ 0 0 4 -4,-2.0 4,-2.6 1,-0.3 -2,-0.2 0.908 111.2 50.1 -56.0 -53.9 20.3 -15.2 25.5 65 69 A Q H 3< S+ 0 0 18 -4,-2.8 28,-2.1 2,-0.2 -1,-0.3 0.754 114.4 47.1 -51.2 -32.2 17.4 -15.2 23.1 66 70 A L H << S+ 0 0 0 -4,-1.8 28,-2.9 -3,-0.6 27,-0.3 0.986 127.1 20.0 -78.2 -63.4 19.7 -16.4 20.3 67 71 A V H < S- 0 0 15 -4,-2.1 -2,-0.2 25,-0.2 -3,-0.2 0.624 109.9-117.1 -81.9 -15.8 21.7 -19.2 21.9 68 72 A G < + 0 0 21 -4,-2.6 2,-0.3 -5,-0.4 -1,-0.1 0.130 62.8 91.9 91.1 149.3 19.2 -20.0 24.8 69 73 A G E S-I 90 0C 30 21,-4.4 21,-4.2 -4,-0.1 2,-0.4 -0.850 76.2 -40.9 128.2-166.4 19.8 -19.7 28.5 70 74 A T E -I 89 0C 68 -2,-0.3 19,-0.2 19,-0.3 2,-0.2 -0.828 62.6-102.9-107.3 135.3 19.4 -17.1 31.2 71 75 A V E - 0 0 0 17,-3.1 16,-2.1 -2,-0.4 2,-0.5 -0.419 35.7-168.4 -60.7 121.9 20.2 -13.5 30.7 72 76 A D E -I 86 0C 16 -12,-0.3 14,-0.2 -2,-0.2 13,-0.1 -0.923 11.8-176.1-113.1 107.0 23.6 -12.6 32.3 73 77 A Y - 0 0 4 12,-2.6 4,-0.2 -2,-0.5 13,-0.1 0.506 54.6 -96.4 -77.9 -1.5 24.3 -8.8 32.4 74 78 A G > - 0 0 1 11,-0.4 4,-2.9 3,-0.1 5,-0.3 0.399 22.6-115.9 89.6 129.7 27.8 -9.3 33.9 75 79 A A H > S+ 0 0 17 64,-0.3 4,-1.7 1,-0.2 5,-0.2 0.881 115.2 50.0 -76.0 -29.3 28.5 -9.1 37.6 76 80 A A H > S+ 0 0 6 2,-0.2 4,-2.5 3,-0.2 -1,-0.2 0.927 114.5 45.5 -65.2 -42.8 30.8 -6.0 37.4 77 81 A H H > S+ 0 0 15 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.938 114.5 46.7 -69.6 -49.0 28.1 -4.2 35.3 78 82 A A H X>S+ 0 0 6 -4,-2.9 5,-1.7 1,-0.2 4,-1.5 0.852 113.8 49.2 -65.1 -31.1 25.2 -5.2 37.5 79 83 A A H <5S+ 0 0 59 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.947 111.4 48.6 -70.9 -47.9 27.2 -4.2 40.6 80 84 A K H <5S+ 0 0 147 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.908 120.7 36.2 -58.1 -40.7 28.1 -0.8 39.2 81 85 A H H <5S- 0 0 45 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.614 105.3-121.6 -97.0 -9.5 24.6 -0.0 38.1 82 86 A G T <5 + 0 0 64 -4,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.842 67.9 116.6 83.8 31.5 22.7 -1.5 41.0 83 87 A H S + 0 0 0 -28,-2.9 3,-2.9 -29,-0.2 4,-0.3 -0.506 57.2 164.5-134.1 66.0 19.2 -20.6 16.9 95 99 A P G > S+ 0 0 9 0, 0.0 3,-1.4 0, 0.0 4,-0.2 0.768 74.0 75.3 -52.6 -22.3 20.9 -23.5 18.7 96 100 A E G > >S+ 0 0 16 1,-0.3 3,-2.1 2,-0.2 5,-1.5 0.740 76.7 77.4 -63.1 -18.1 23.0 -24.0 15.6 97 101 A L G X 5S+ 0 0 11 -3,-2.9 3,-1.3 1,-0.3 -1,-0.3 0.881 82.5 65.4 -58.8 -36.7 24.9 -20.9 16.7 98 102 A K G < 5S+ 0 0 114 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.577 104.2 45.4 -56.1 -17.7 26.7 -23.2 19.2 99 103 A R G < 5S- 0 0 125 -3,-2.1 -1,-0.3 324,-0.2 -2,-0.1 -0.159 135.4 -71.5-123.7 39.3 28.4 -25.1 16.3 100 104 A G T < 5S+ 0 0 40 -3,-1.3 -3,-0.2 1,-0.2 -2,-0.1 0.700 78.2 153.4 81.2 20.3 29.6 -22.4 14.0 101 105 A G < - 0 0 1 -5,-1.5 2,-0.3 -4,-0.2 -1,-0.2 -0.355 27.9-151.3 -67.2 162.2 26.3 -21.1 12.6 102 106 A R - 0 0 113 49,-0.0 2,-0.3 -2,-0.0 49,-0.2 -0.921 9.5-163.4-130.9 160.7 26.2 -17.4 11.4 103 107 A I E - c 0 151A 1 47,-2.0 49,-2.9 -2,-0.3 50,-1.3 -0.912 16.6-135.4-138.3 166.3 23.5 -14.7 11.2 104 108 A H E -bc 6 153A 3 -99,-2.5 -97,-3.1 -2,-0.3 2,-0.5 -0.972 22.1-148.5-115.3 140.6 22.6 -11.3 9.6 105 109 A I E -bc 7 154A 0 48,-2.2 50,-2.6 -2,-0.4 2,-0.6 -0.930 8.3-164.5-109.3 129.8 21.0 -8.7 11.7 106 110 A I E -bc 8 155A 0 -99,-2.5 -97,-2.1 -2,-0.5 2,-0.4 -0.974 22.9-175.6-108.4 118.3 18.5 -6.1 10.3 107 111 A A E -bc 9 156A 0 48,-2.9 50,-2.2 -2,-0.6 2,-0.4 -0.984 14.3-157.3-124.4 129.0 18.3 -3.5 13.0 108 112 A H E > - c 0 157A 0 -99,-2.0 3,-2.3 -2,-0.4 50,-0.2 -0.832 57.9 -32.8 -97.7 143.9 16.1 -0.4 13.1 109 113 A S T > S+ 0 0 2 48,-2.8 3,-2.7 -2,-0.4 4,-0.4 -0.154 135.0 1.1 54.8-136.7 16.7 2.8 15.2 110 114 A Q T >> S+ 0 0 0 1,-0.3 4,-2.0 2,-0.2 3,-1.3 0.763 118.8 82.4 -59.6 -14.8 18.6 2.2 18.4 111 115 A G H <> S+ 0 0 0 -3,-2.3 4,-2.6 1,-0.3 -1,-0.3 0.814 83.8 62.1 -60.0 -27.4 18.6 -1.5 17.4 112 116 A G H <> S+ 0 0 0 -3,-2.7 4,-1.9 2,-0.2 -1,-0.3 0.850 101.4 47.8 -68.4 -34.5 21.6 -0.6 15.3 113 117 A Q H <> S+ 0 0 0 -3,-1.3 4,-2.1 -4,-0.4 -2,-0.2 0.919 112.8 50.4 -70.6 -39.8 23.7 0.4 18.3 114 118 A T H X S+ 0 0 0 -4,-2.0 4,-3.2 2,-0.2 -2,-0.2 0.926 108.3 51.1 -61.3 -46.0 22.7 -2.8 20.0 115 119 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.939 110.8 50.8 -59.6 -41.0 23.6 -4.9 17.0 116 120 A R H X S+ 0 0 3 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.880 111.6 46.0 -59.3 -43.5 27.0 -3.2 17.0 117 121 A M H X S+ 0 0 5 -4,-2.1 4,-2.6 2,-0.2 5,-0.3 0.884 108.4 55.9 -73.4 -38.5 27.6 -3.8 20.6 118 122 A L H X S+ 0 0 1 -4,-3.2 4,-2.9 2,-0.2 5,-0.2 0.960 110.2 47.1 -52.3 -49.7 26.5 -7.4 20.3 119 123 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.932 111.5 48.8 -62.0 -43.9 29.1 -7.9 17.6 120 124 A S H X S+ 0 0 6 -4,-2.0 4,-1.8 2,-0.2 5,-0.3 0.857 114.2 46.4 -67.9 -33.3 31.9 -6.2 19.5 121 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 3,-0.2 25,-0.3 0.908 110.8 52.5 -73.7 -43.8 31.1 -8.3 22.7 122 126 A L H < S+ 0 0 0 -4,-2.9 26,-2.4 -5,-0.3 -2,-0.2 0.957 118.4 36.6 -56.1 -51.0 30.9 -11.6 20.8 123 127 A E H < S+ 0 0 38 -4,-2.6 24,-2.5 24,-0.2 -1,-0.2 0.846 136.2 14.5 -67.5 -38.6 34.3 -11.0 19.2 124 128 A N H < S- 0 0 102 -4,-1.8 -3,-0.2 22,-0.3 -2,-0.2 0.558 84.0-154.0-122.4 -15.2 36.2 -9.3 22.1 125 129 A G < - 0 0 8 -4,-2.3 2,-0.4 -5,-0.3 20,-0.2 -0.232 41.3 -64.5 61.6-156.8 34.2 -9.9 25.3 126 130 A S > - 0 0 15 18,-1.3 4,-2.1 1,-0.1 5,-0.1 -0.979 32.0-159.6-130.0 118.9 34.7 -7.4 28.1 127 131 A Q H > S+ 0 0 131 -2,-0.4 4,-2.3 1,-0.2 5,-0.2 0.917 96.8 56.1 -59.3 -44.9 38.1 -7.0 29.8 128 132 A E H > S+ 0 0 120 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.866 108.5 45.9 -57.6 -40.6 36.3 -5.5 32.7 129 133 A E H > S+ 0 0 5 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.885 110.1 53.2 -73.1 -37.5 34.0 -8.5 33.2 130 134 A R H X S+ 0 0 81 -4,-2.1 4,-1.9 14,-0.2 -2,-0.2 0.945 113.6 43.4 -58.5 -47.7 36.8 -11.0 32.8 131 135 A E H X S+ 0 0 111 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.887 110.7 52.9 -68.6 -43.8 38.9 -9.3 35.6 132 136 A Y H X S+ 0 0 68 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.886 109.9 52.9 -61.4 -33.1 35.9 -8.8 37.9 133 137 A A H X>S+ 0 0 14 -4,-1.7 5,-1.6 2,-0.2 4,-0.6 0.938 112.8 39.6 -63.9 -53.2 35.3 -12.5 37.5 134 138 A K H ><5S+ 0 0 176 -4,-1.9 3,-1.2 1,-0.2 -2,-0.2 0.974 117.1 52.6 -60.6 -49.9 38.8 -13.7 38.5 135 139 A A H 3<5S+ 0 0 76 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.728 120.7 28.5 -61.6 -33.6 39.1 -11.0 41.2 136 140 A H H 3<5S- 0 0 109 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.185 105.2-121.1-112.2 10.9 35.8 -11.9 43.1 137 141 A N T <<5 + 0 0 148 -3,-1.2 2,-0.3 -4,-0.6 -3,-0.2 0.920 63.8 135.2 50.6 53.9 35.7 -15.6 42.1 138 142 A V < - 0 0 68 -5,-1.6 -1,-0.2 -6,-0.2 2,-0.1 -0.805 58.2 -85.7-121.1 171.6 32.3 -15.6 40.4 139 143 A S - 0 0 79 -2,-0.3 2,-0.4 1,-0.0 -64,-0.3 -0.400 35.7-144.7 -74.9 155.9 31.1 -17.1 37.1 140 144 A L - 0 0 53 -2,-0.1 -10,-0.0 -66,-0.1 5,-0.0 -0.976 15.2-121.8-124.1 132.2 31.4 -15.4 33.6 141 145 A S > - 0 0 12 -2,-0.4 3,-2.0 1,-0.1 4,-0.4 -0.420 24.4-124.0 -66.7 141.0 29.0 -15.5 30.7 142 146 A P G >> S+ 0 0 55 0, 0.0 3,-1.8 0, 0.0 4,-0.7 0.862 108.8 75.1 -60.3 -27.1 30.6 -16.9 27.6 143 147 A L G 34 S+ 0 0 1 1,-0.2 3,-0.3 2,-0.2 -18,-0.3 0.810 96.4 48.9 -46.1 -32.4 29.5 -13.6 26.0 144 148 A F G <4 S+ 0 0 1 -3,-2.0 -18,-1.3 -19,-0.2 -1,-0.2 0.565 93.7 74.6 -90.2 -3.6 32.4 -11.9 27.9 145 149 A E T <4 S- 0 0 103 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.2 0.799 88.2-143.0 -76.7 -29.9 35.1 -14.3 27.0 146 150 A G < + 0 0 12 -4,-0.7 -22,-0.3 -25,-0.3 -23,-0.2 -0.355 68.7 89.2 90.3 179.7 35.6 -13.1 23.4 147 151 A G + 0 0 69 -24,-2.5 -24,-0.2 -2,-0.1 -23,-0.1 0.655 57.9 116.1 68.5 20.6 36.4 -15.3 20.4 148 152 A H + 0 0 65 -26,-2.4 2,-0.6 -27,-0.2 -25,-0.2 -0.135 35.5 168.4-114.2 39.2 32.7 -15.9 19.5 149 153 A H + 0 0 28 -26,-0.2 -30,-0.1 -27,-0.2 -29,-0.0 -0.327 15.7 139.0 -65.5 108.7 32.2 -14.3 16.2 150 154 A F + 0 0 13 -2,-0.6 -47,-2.0 -31,-0.1 2,-0.7 0.374 38.3 93.9-128.4 11.8 28.9 -15.4 14.7 151 155 A V E -c 103 0A 0 -49,-0.2 -47,-0.2 1,-0.2 3,-0.1 -0.899 45.8-175.2-107.3 119.8 27.3 -12.3 13.1 152 156 A L E + 0 0 42 -49,-2.9 107,-2.3 -2,-0.7 2,-0.4 0.856 66.7 3.4 -85.7 -39.6 28.2 -12.1 9.4 153 157 A S E -cd 104 259A 5 -50,-1.3 -48,-2.2 105,-0.2 2,-0.4 -0.970 57.0-155.1-157.8 144.5 26.6 -8.9 8.6 154 158 A V E -cd 105 260A 0 105,-2.9 107,-2.8 -2,-0.4 2,-0.4 -0.939 8.6-169.7-119.4 129.4 24.8 -6.1 10.3 155 159 A T E -cd 106 261A 0 -50,-2.6 -48,-2.9 -2,-0.4 2,-0.4 -0.987 7.0-162.3-124.2 130.6 22.4 -3.7 8.6 156 160 A T E -cd 107 262A 0 105,-2.8 107,-2.6 -2,-0.4 2,-0.5 -0.911 3.6-161.1-119.2 137.2 21.1 -0.6 10.3 157 161 A I E S-cd 108 263A 0 -50,-2.2 -48,-2.8 -2,-0.4 107,-0.2 -0.949 75.4 -22.2-122.6 112.9 18.0 1.5 9.4 158 162 A A S S+ 0 0 0 105,-3.2 106,-0.1 -2,-0.5 -1,-0.1 0.908 89.1 170.2 61.8 40.5 17.7 5.0 10.6 159 163 A T - 0 0 0 162,-0.4 2,-1.9 104,-0.3 3,-0.3 -0.679 40.5-131.2 -90.3 136.8 20.1 4.3 13.5 160 164 A P > + 0 0 0 0, 0.0 3,-1.6 0, 0.0 161,-0.2 -0.446 39.4 163.0 -79.1 72.6 21.3 7.1 15.6 161 165 A H T 3 S+ 0 0 0 -2,-1.9 160,-0.1 159,-0.8 88,-0.1 0.800 82.8 33.0 -61.7 -30.8 25.0 6.1 15.4 162 166 A D T 3 S- 0 0 0 158,-0.5 -1,-0.3 1,-0.4 84,-0.2 0.189 124.4 -98.9-106.3 15.3 26.0 9.5 16.6 163 167 A G < - 0 0 0 -3,-1.6 -1,-0.4 157,-0.2 2,-0.4 -0.302 34.8-100.7 98.9 169.5 23.0 10.2 18.9 164 168 A T > - 0 0 0 76,-2.2 3,-1.1 152,-0.1 78,-0.3 -0.999 11.9-136.1-133.3 144.1 19.9 12.2 18.2 165 169 A T G > S+ 0 0 0 -2,-0.4 3,-1.7 1,-0.2 4,-0.3 0.513 88.8 92.0 -74.6 0.7 19.2 15.7 19.3 166 170 A L G > S+ 0 0 3 149,-0.4 3,-1.7 1,-0.3 -1,-0.2 0.877 77.8 64.7 -60.1 -31.2 15.6 14.8 20.2 167 171 A V G < S+ 0 0 25 -3,-1.1 -1,-0.3 1,-0.3 5,-0.2 0.721 91.7 62.3 -65.3 -22.7 17.0 14.1 23.7 168 172 A N G < S+ 0 0 51 -3,-1.7 -1,-0.3 -4,-0.1 -2,-0.2 0.523 73.2 120.9 -89.3 -3.9 17.9 17.7 24.2 169 173 A M S X S- 0 0 14 -3,-1.7 3,-1.8 -4,-0.3 4,-0.2 -0.345 71.7-125.9 -52.9 132.8 14.2 18.8 23.9 170 174 A V T 3 S+ 0 0 155 1,-0.3 3,-0.3 2,-0.1 -1,-0.1 0.911 112.2 35.0 -51.0 -41.1 13.2 20.7 27.2 171 175 A D T 3> S+ 0 0 57 1,-0.2 4,-2.5 2,-0.1 5,-0.3 -0.094 79.1 131.3-104.3 36.2 10.2 18.3 27.6 172 176 A F H <> + 0 0 4 -3,-1.8 4,-2.9 1,-0.2 5,-0.3 0.899 68.7 57.5 -57.0 -40.9 12.0 15.2 26.2 173 177 A T H > S+ 0 0 38 -3,-0.3 4,-1.6 -4,-0.2 -1,-0.2 0.948 112.6 36.6 -55.9 -51.8 10.9 13.2 29.2 174 178 A D H > S+ 0 0 73 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.892 118.9 50.4 -71.9 -38.6 7.1 13.7 28.6 175 179 A R H X S+ 0 0 63 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.859 106.0 55.4 -67.4 -36.3 7.3 13.7 24.8 176 180 A F H >X S+ 0 0 5 -4,-2.9 4,-1.4 -5,-0.3 3,-0.7 0.954 110.9 43.7 -66.9 -45.2 9.3 10.4 24.7 177 181 A F H 3X S+ 0 0 0 -4,-1.6 4,-1.6 -5,-0.3 -1,-0.2 0.845 107.7 61.5 -67.9 -24.3 6.7 8.6 26.7 178 182 A D H 3X S+ 0 0 46 -4,-1.7 4,-1.7 1,-0.2 -1,-0.2 0.820 101.5 53.1 -63.4 -29.5 4.1 10.3 24.5 179 183 A L H <>S+ 0 0 0 -4,-2.3 5,-1.6 -5,-0.2 3,-1.4 0.952 107.8 51.5 -47.4 -57.2 0.5 2.1 21.2 185 189 A K H ><5S+ 0 0 172 -4,-2.4 3,-2.7 1,-0.3 -2,-0.2 0.910 102.8 59.0 -50.5 -46.0 -2.4 4.1 19.5 186 190 A A H 3<5S+ 0 0 42 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.695 104.7 52.3 -63.8 -19.1 -1.2 2.9 16.0 187 191 A A T <<5S- 0 0 9 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.033 123.4-106.3 -96.2 23.2 -1.8 -0.6 17.3 188 192 A A T < 5S+ 0 0 96 -3,-2.7 2,-0.5 1,-0.2 -3,-0.2 0.878 77.7 138.2 55.3 37.4 -5.4 0.2 18.5 189 193 A V < - 0 0 6 -5,-1.6 -1,-0.2 -8,-0.1 2,-0.2 -0.966 45.6-141.4-121.7 126.7 -4.2 0.2 22.1 190 194 A A - 0 0 33 -2,-0.5 27,-0.3 1,-0.1 3,-0.3 -0.500 7.3-152.9 -81.4 150.8 -5.3 2.8 24.7 191 195 A S S S+ 0 0 28 -2,-0.2 27,-2.5 1,-0.1 28,-0.4 0.627 94.1 58.1 -93.5 -12.3 -3.0 4.3 27.3 192 196 A N S S+ 0 0 117 24,-0.2 -1,-0.1 25,-0.2 24,-0.1 0.067 88.1 93.3-102.4 17.3 -5.9 4.9 29.8 193 197 A V S S- 0 0 50 -3,-0.3 2,-1.4 22,-0.1 24,-0.5 -0.946 71.1-138.5-117.5 129.9 -7.1 1.3 30.0 194 198 A P - 0 0 65 0, 0.0 20,-0.3 0, 0.0 22,-0.2 -0.578 30.6-162.4 -86.8 75.8 -5.8 -1.2 32.7 195 199 A Y - 0 0 52 -2,-1.4 20,-0.3 20,-0.1 19,-0.2 -0.209 18.3-150.1 -62.4 151.5 -5.3 -4.3 30.5 196 200 A T S S+ 0 0 148 17,-0.1 2,-0.1 18,-0.1 -1,-0.1 0.752 79.1 68.5 -96.0 -32.6 -5.0 -7.7 32.1 197 201 A S S S- 0 0 60 1,-0.1 3,-0.2 2,-0.0 -2,-0.0 -0.469 95.8-111.1 -76.2 160.4 -2.7 -9.3 29.4 198 202 A Q + 0 0 57 1,-0.2 2,-2.2 -2,-0.1 -1,-0.1 0.922 46.3 171.2 -56.0 -47.7 0.8 -8.0 29.2 199 203 A V S S+ 0 0 10 -181,-0.1 -179,-2.7 2,-0.1 2,-0.4 -0.416 72.8 19.1 63.1 -67.2 0.3 -6.3 25.7 200 204 A Y S S- 0 0 2 -2,-2.2 2,-0.5 -181,-0.2 -185,-0.1 -0.944 76.2-163.4-133.8 106.3 3.7 -4.5 25.7 201 205 A D - 0 0 24 -2,-0.4 -185,-0.1 1,-0.1 -2,-0.1 -0.841 8.2-162.1 -91.7 124.0 6.3 -5.9 28.1 202 206 A F - 0 0 1 -2,-0.5 -150,-0.4 -152,-0.1 -149,-0.2 0.581 30.6-133.1 -85.1 -8.1 9.1 -3.5 28.7 203 207 A K + 0 0 9 -153,-0.1 3,-0.4 1,-0.1 -153,-0.2 0.844 51.6 150.6 59.8 45.6 11.3 -6.4 30.0 204 208 A L >>> + 0 0 1 5,-0.4 5,-2.0 1,-0.2 3,-1.9 0.048 18.6 128.5 -95.3 24.2 12.5 -4.5 33.0 205 209 A D G >45S+ 0 0 72 1,-0.3 3,-1.7 3,-0.2 -1,-0.2 0.860 70.9 58.5 -40.6 -48.3 13.0 -7.7 35.2 206 210 A Q G 345S+ 0 0 6 -3,-0.4 -122,-2.7 1,-0.3 -1,-0.3 0.716 110.8 40.2 -61.7 -27.7 16.5 -6.5 36.1 207 211 A W G <45S- 0 0 34 -3,-1.9 -1,-0.3 -124,-0.2 -2,-0.2 0.330 113.3-121.5 -95.3 -2.9 15.2 -3.2 37.5 208 212 A G T <<5 + 0 0 61 -3,-1.7 2,-0.4 -4,-0.6 -3,-0.2 0.805 65.3 142.5 59.6 32.4 12.4 -5.1 39.1 209 213 A L < + 0 0 27 -5,-2.0 -5,-0.4 -7,-0.0 2,-0.3 -0.889 14.9 153.7-107.9 138.4 9.9 -3.0 37.2 210 214 A R - 0 0 163 -2,-0.4 2,-0.2 -3,-0.1 -9,-0.1 -0.948 47.7 -98.0-158.2 142.5 6.7 -4.5 35.9 211 215 A R - 0 0 15 -2,-0.3 3,-0.1 1,-0.1 6,-0.1 -0.547 44.4-127.5 -71.9 142.0 3.3 -3.1 35.1 212 216 A Q > - 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f 0 349A 2 84,-2.3 86,-2.8 -2,-0.5 2,-0.3 -0.690 5.2-157.9 -94.8 156.0 19.5 6.7 6.2 265 269 A T E + f 0 350A 1 -2,-0.3 2,-0.3 84,-0.3 86,-0.2 -0.930 10.4 179.2-133.7 151.1 16.0 8.2 6.1 266 270 A E + 0 0 30 84,-2.0 47,-0.3 86,-0.4 86,-0.2 -0.996 17.4 169.7-150.9 149.8 14.7 11.8 5.7 267 271 A R + 0 0 19 45,-2.3 13,-2.7 -2,-0.3 2,-0.2 -0.060 52.4 97.9-153.3 35.5 11.3 13.3 5.5 268 272 A T E -J 279 0D 5 11,-0.2 2,-0.4 44,-0.1 43,-0.1 -0.748 53.4-145.0-124.4 170.0 12.0 17.0 5.7 269 273 A Y E -J 278 0D 127 9,-2.1 9,-2.7 -2,-0.2 2,-0.3 -0.985 26.4-119.2-133.4 148.4 12.4 20.1 3.5 270 274 A R E -J 277 0D 137 -2,-0.4 2,-0.5 7,-0.2 7,-0.3 -0.644 19.6-132.4 -83.9 138.3 14.8 23.0 4.1 271 275 A G > - 0 0 13 5,-4.0 4,-2.3 -2,-0.3 5,-0.1 -0.833 9.3-147.1 -91.3 128.8 13.4 26.5 4.6 272 276 A A T 4 S+ 0 0 90 -2,-0.5 -1,-0.1 2,-0.2 -2,-0.0 0.779 93.7 41.5 -66.8 -27.2 15.3 29.1 2.5 273 277 A L T 4 S+ 0 0 179 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.934 127.5 27.6 -86.6 -45.7 15.0 32.0 4.9 274 278 A T T 4 S- 0 0 67 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.684 88.3-134.6 -83.9 -25.8 15.7 30.2 8.2 275 279 A G < + 0 0 4 -4,-2.3 -3,-0.1 1,-0.3 2,-0.1 0.513 64.5 134.2 70.3 2.4 17.9 27.3 7.0 276 280 A N - 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