==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-NOV-11 3UMJ . COMPND 2 MOLECULE: THERMOSTABLE LIPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS ZALIHAE; . AUTHOR R.RUSLAN,R.N.Z.R.A.RAHMAN,T.C.LEOW,M.S.M.ALI,M.BASRI,A.B.SAL . 773 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29159.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 497 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 4.4 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 . 43 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 194 25.1 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 4 2 2 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 4 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 . 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 3 A L 0 0 201 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.6 -10.2 47.5 48.5 2 4 A R + 0 0 110 1,-0.1 381,-0.3 383,-0.0 380,-0.1 -0.303 360.0 167.1 -61.0 120.7 -13.5 47.7 50.6 3 5 A A + 0 0 42 379,-2.9 2,-0.3 1,-0.2 380,-0.2 0.515 60.6 29.4-112.9 -7.0 -15.1 51.3 50.4 4 6 A N - 0 0 13 378,-1.3 -1,-0.2 381,-0.1 380,-0.1 -0.972 56.4-145.3-152.6 162.0 -18.5 50.7 51.9 5 7 A D + 0 0 138 -2,-0.3 377,-0.1 -3,-0.1 99,-0.1 -0.044 48.2 138.9-119.9 21.4 -20.3 48.5 54.3 6 8 A A - 0 0 16 375,-0.2 99,-0.2 99,-0.1 -2,-0.1 -0.524 50.3-126.1 -73.1 135.4 -23.7 48.2 52.6 7 9 A P - 0 0 21 0, 0.0 99,-2.7 0, 0.0 2,-0.3 -0.360 22.4-115.7 -74.4 163.3 -25.2 44.7 52.7 8 10 A I E -ab 46 106A 5 37,-2.8 39,-1.8 97,-0.2 2,-0.4 -0.757 21.9-157.6 -98.7 146.4 -26.4 43.0 49.5 9 11 A V E -ab 47 107A 0 97,-2.8 99,-2.6 -2,-0.3 2,-0.4 -0.997 10.1-143.0-129.4 125.4 -30.0 42.1 48.8 10 12 A L E -ab 48 108A 0 37,-2.7 39,-2.9 -2,-0.4 2,-0.4 -0.726 17.1-171.7 -91.7 135.0 -30.9 39.4 46.4 11 13 A L E - b 0 109A 3 97,-2.6 99,-2.5 -2,-0.4 102,-0.1 -0.960 7.7-149.6-139.4 118.1 -34.0 39.8 44.2 12 14 A H - 0 0 2 37,-0.5 4,-0.1 -2,-0.4 99,-0.0 -0.103 9.6-128.3 -77.9 175.3 -35.6 37.3 41.9 13 15 A G - 0 0 0 2,-0.6 -1,-0.1 99,-0.2 98,-0.1 0.335 64.9 -38.5 -96.5-138.6 -37.6 37.5 38.6 14 16 A F S S+ 0 0 8 40,-0.1 2,-0.3 224,-0.1 224,-0.1 0.487 133.9 46.4 -77.9 -5.1 -41.0 36.1 37.4 15 17 A T S S+ 0 0 6 37,-0.0 -2,-0.6 39,-0.0 2,-0.2 -0.943 80.0 111.5-119.8 163.8 -40.2 33.0 39.3 16 18 A G - 0 0 0 -2,-0.3 2,-0.3 -4,-0.1 34,-0.1 -0.621 29.7-170.6 149.5 154.2 -38.8 33.0 42.8 17 19 A W - 0 0 6 -2,-0.2 10,-0.4 32,-0.1 185,-0.1 -0.975 32.5 -80.1-161.7 162.1 -39.5 32.2 46.4 18 20 A G > - 0 0 14 -2,-0.3 3,-1.7 185,-0.1 6,-0.2 -0.118 47.3 -99.1 -66.7 165.7 -38.1 32.7 50.0 19 21 A R T 3 S+ 0 0 68 1,-0.3 -1,-0.1 29,-0.2 30,-0.0 0.734 123.9 47.6 -57.3 -25.8 -35.4 30.7 51.7 20 22 A E T 3 S+ 0 0 178 3,-0.1 3,-0.4 4,-0.0 -1,-0.3 0.510 97.9 87.5 -94.4 -6.3 -38.1 28.5 53.5 21 23 A E S X S+ 0 0 32 -3,-1.7 3,-2.0 1,-0.2 181,-0.2 -0.405 78.6 34.4 -88.7 172.0 -40.1 27.8 50.4 22 24 A M G > S- 0 0 2 179,-3.3 3,-2.2 1,-0.3 -1,-0.2 0.825 131.3 -71.3 58.7 33.8 -39.6 25.0 47.9 23 25 A F G 3 S- 0 0 128 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.2 0.809 95.3 -55.9 51.3 27.0 -38.5 22.8 50.8 24 26 A G G < S+ 0 0 23 -3,-2.0 2,-0.4 1,-0.3 -1,-0.3 0.442 92.5 145.1 85.4 -1.3 -35.3 25.0 50.9 25 27 A F < - 0 0 41 -3,-2.2 2,-0.4 164,-0.2 -1,-0.3 -0.570 52.1-126.0 -62.7 122.5 -34.1 24.5 47.3 26 28 A K > - 0 0 47 -2,-0.4 4,-2.6 4,-0.4 3,-0.2 -0.624 19.9-156.8 -83.1 127.1 -32.7 28.0 46.6 27 29 A Y T 4 S+ 0 0 8 -2,-0.4 2,-1.6 -10,-0.4 335,-0.2 0.916 97.3 61.5 -54.6 -42.9 -33.7 30.2 43.7 28 30 A W T 4 S+ 0 0 8 1,-0.2 7,-2.8 2,-0.1 8,-0.5 -0.574 128.5 1.7 -91.7 78.5 -30.3 31.8 44.2 29 31 A G T >> S- 0 0 0 331,-2.2 3,-2.5 -2,-1.6 4,-0.6 -0.019 82.2-179.1 138.5 -28.5 -28.0 28.9 43.6 30 32 A G G >< S- 0 0 9 -4,-2.6 3,-0.8 1,-0.3 -4,-0.4 -0.061 76.2 -2.6 40.1-117.7 -30.6 26.1 42.7 31 33 A V G 34 S+ 0 0 78 330,-2.1 -1,-0.3 1,-0.2 331,-0.1 0.648 133.4 59.9 -78.5 -14.9 -28.6 22.9 42.0 32 34 A R G <4 S- 0 0 76 -3,-2.5 2,-0.3 329,-0.6 -1,-0.2 0.580 112.8 -97.6 -83.5 -19.9 -25.2 24.5 42.6 33 35 A G << - 0 0 29 -3,-0.8 2,-0.6 -4,-0.6 -1,-0.2 -0.971 54.1 -36.2 140.6-154.3 -25.7 25.6 46.1 34 36 A D > - 0 0 27 -2,-0.3 4,-1.9 1,-0.2 -5,-0.2 -0.914 38.5-171.9-126.0 101.7 -26.7 28.6 48.2 35 37 A I H > S+ 0 0 0 -7,-2.8 4,-2.1 -2,-0.6 5,-0.2 0.879 87.2 54.1 -64.8 -42.2 -25.4 32.0 46.9 36 38 A E H > S+ 0 0 19 -8,-0.5 4,-3.0 1,-0.2 5,-0.2 0.943 109.6 49.6 -54.7 -42.8 -26.5 34.0 49.9 37 39 A Q H > S+ 0 0 75 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.894 108.1 51.7 -66.8 -42.8 -24.6 31.5 52.1 38 40 A W H X S+ 0 0 24 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.942 113.1 46.2 -56.9 -43.4 -21.3 31.8 50.0 39 41 A L H ><>S+ 0 0 0 -4,-2.1 5,-2.8 1,-0.2 3,-0.5 0.946 113.2 47.7 -71.8 -47.7 -21.4 35.6 50.2 40 42 A N H ><5S+ 0 0 34 -4,-3.0 3,-1.9 1,-0.2 -1,-0.2 0.907 111.2 52.6 -53.1 -43.4 -22.2 35.6 54.0 41 43 A D H 3<5S+ 0 0 114 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.771 106.8 51.7 -70.6 -27.5 -19.4 33.1 54.6 42 44 A N T <<5S- 0 0 93 -4,-1.6 -1,-0.3 -3,-0.5 -2,-0.2 0.186 128.4 -98.9 -89.0 16.2 -16.9 35.2 52.7 43 45 A G T < 5S+ 0 0 51 -3,-1.9 2,-0.7 1,-0.2 -3,-0.2 0.676 84.8 127.7 74.4 21.6 -17.9 38.2 54.9 44 46 A Y < - 0 0 40 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.2 -0.889 60.1-133.7-106.0 103.7 -20.4 39.9 52.5 45 47 A R + 0 0 138 -2,-0.7 -37,-2.8 -5,-0.1 2,-0.4 -0.302 35.0 178.7 -65.2 124.4 -23.5 40.4 54.5 46 48 A T E -a 8 0A 0 -39,-0.2 2,-0.3 -10,-0.1 -37,-0.2 -0.999 17.3-176.3-139.3 136.2 -26.4 39.2 52.2 47 49 A Y E -a 9 0A 42 -39,-1.8 -37,-2.7 -2,-0.4 2,-0.4 -0.833 20.0-133.3-119.1 156.9 -30.3 38.9 52.6 48 50 A T E -a 10 0A 27 -2,-0.3 2,-0.2 -39,-0.2 -37,-0.2 -0.965 12.7-151.7-118.1 133.1 -32.9 37.5 50.1 49 51 A L - 0 0 2 -39,-2.9 -37,-0.5 -2,-0.4 2,-0.4 -0.659 4.1-162.2 -93.2 156.7 -36.2 39.2 49.2 50 52 A A + 0 0 12 -2,-0.2 2,-0.2 -39,-0.1 -32,-0.1 -0.921 20.1 160.7-143.4 112.8 -39.3 37.3 48.1 51 53 A V - 0 0 0 -2,-0.4 9,-0.1 1,-0.1 10,-0.0 -0.714 54.2 -58.5-124.3 172.2 -42.0 39.2 46.3 52 54 A G - 0 0 0 -2,-0.2 3,-0.2 153,-0.2 153,-0.1 -0.367 45.0-155.1 -52.5 115.3 -45.0 38.3 44.0 53 55 A P S S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 152,-0.1 0.885 92.8 29.9 -62.9 -41.3 -43.4 36.4 41.1 54 56 A L S S+ 0 0 1 150,-0.3 184,-3.0 184,-0.1 185,-0.5 0.379 100.5 106.7 -93.7 -6.2 -46.2 37.2 38.6 55 57 A S B S-H 237 0B 0 182,-0.3 182,-0.2 -3,-0.2 176,-0.0 -0.270 80.0 -83.6 -77.8 166.0 -47.2 40.5 40.2 56 58 A S > - 0 0 3 180,-0.7 4,-2.8 181,-0.2 5,-0.2 -0.252 34.2-115.0 -62.7 152.8 -46.5 43.9 38.7 57 59 A N H > S+ 0 0 0 180,-0.3 4,-3.2 1,-0.2 5,-0.2 0.926 118.7 54.5 -49.6 -48.1 -43.2 45.6 39.2 58 60 A W H > S+ 0 0 29 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.955 109.6 46.6 -50.6 -53.1 -45.0 48.3 41.2 59 61 A D H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.939 114.0 46.6 -57.4 -49.2 -46.5 45.7 43.4 60 62 A R H X S+ 0 0 0 -4,-2.8 4,-3.1 1,-0.2 -1,-0.2 0.857 109.9 54.7 -61.0 -35.0 -43.2 44.0 43.9 61 63 A A H X S+ 0 0 0 -4,-3.2 4,-2.6 -5,-0.2 -1,-0.2 0.942 110.0 46.7 -65.8 -40.7 -41.4 47.3 44.5 62 64 A C H X S+ 0 0 2 -4,-2.6 4,-2.0 -5,-0.2 12,-0.3 0.896 113.5 48.4 -67.9 -38.8 -44.0 48.1 47.3 63 65 A E H X S+ 0 0 3 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.920 110.7 51.3 -65.1 -46.5 -43.5 44.6 48.8 64 66 A A H X S+ 0 0 0 -4,-3.1 4,-1.9 2,-0.2 -2,-0.2 0.938 107.6 53.4 -56.1 -46.2 -39.7 45.0 48.6 65 67 A Y H X>S+ 0 0 33 -4,-2.6 4,-2.5 1,-0.2 5,-0.5 0.971 111.8 43.4 -56.1 -49.9 -39.9 48.3 50.5 66 68 A A H X5S+ 0 0 4 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.891 111.3 54.8 -65.0 -37.3 -42.0 46.8 53.4 67 69 A Q H <5S+ 0 0 12 -4,-2.5 28,-2.8 2,-0.2 -1,-0.2 0.840 115.2 40.9 -60.4 -32.9 -39.8 43.7 53.5 68 70 A L H <5S+ 0 0 0 -4,-1.9 28,-2.6 -3,-0.5 -2,-0.2 0.969 126.8 26.4 -81.6 -61.8 -36.7 46.0 53.9 69 71 A V H <5S- 0 0 10 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.732 112.4-111.0 -81.2 -20.9 -37.8 48.8 56.3 70 72 A G << + 0 0 20 -4,-1.7 2,-0.2 -5,-0.5 -1,-0.1 0.017 65.1 72.0 103.4 144.0 -40.5 46.8 58.1 71 73 A G E S-I 92 0C 28 21,-3.3 21,-2.8 -4,-0.1 2,-0.4 -0.670 78.5 -25.8 121.1-167.9 -44.3 47.1 58.1 72 74 A T E -I 91 0C 68 19,-0.3 19,-0.3 -2,-0.2 18,-0.1 -0.729 63.2-109.9 -90.8 131.3 -47.5 46.4 56.0 73 75 A V E - 0 0 0 17,-2.9 16,-2.4 -2,-0.4 2,-0.5 -0.305 33.4-165.4 -55.9 127.4 -47.2 46.5 52.3 74 76 A D E -I 88 0C 21 -12,-0.3 14,-0.2 14,-0.2 13,-0.1 -0.911 13.9-175.9-126.5 105.3 -49.0 49.5 51.0 75 77 A Y - 0 0 4 12,-2.6 4,-0.2 -2,-0.5 13,-0.1 0.562 55.2 -95.3 -75.2 -11.2 -49.8 49.5 47.2 76 78 A G > - 0 0 1 11,-0.4 4,-2.9 3,-0.1 5,-0.3 0.434 20.9-112.6 100.0 123.4 -51.2 53.1 47.2 77 79 A A H > S+ 0 0 17 64,-0.3 4,-2.2 1,-0.2 5,-0.1 0.860 116.6 48.4 -51.5 -44.3 -54.8 54.0 47.5 78 80 A A H > S+ 0 0 3 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.939 114.5 44.8 -66.5 -45.7 -54.9 55.4 43.9 79 81 A H H > S+ 0 0 15 2,-0.2 4,-2.5 -4,-0.2 5,-0.3 0.946 113.6 49.8 -59.0 -50.8 -53.3 52.3 42.3 80 82 A A H X>S+ 0 0 7 -4,-2.9 4,-1.6 1,-0.2 5,-1.4 0.916 113.8 46.7 -58.1 -45.6 -55.4 49.9 44.4 81 83 A A H <5S+ 0 0 61 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.913 112.9 48.4 -62.9 -43.0 -58.5 51.8 43.3 82 84 A K H <5S+ 0 0 141 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.858 120.4 35.0 -66.7 -37.4 -57.6 51.9 39.6 83 85 A H H <5S- 0 0 49 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.624 106.8-116.6 -96.1 -12.3 -56.7 48.2 39.3 84 86 A G T <5 + 0 0 61 -4,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.879 70.0 112.4 80.9 41.5 -59.2 46.6 41.7 85 87 A H S + 0 0 2 -28,-2.6 3,-2.3 -29,-0.2 4,-0.2 -0.508 59.4 164.0-134.8 65.4 -33.1 46.3 57.6 97 99 A P G > S+ 0 0 45 0, 0.0 3,-2.3 0, 0.0 4,-0.2 0.797 72.3 77.9 -56.2 -22.1 -34.9 48.9 59.7 98 100 A E G > >S+ 0 0 87 1,-0.3 5,-3.1 2,-0.2 3,-1.6 0.628 73.2 78.4 -60.2 -11.4 -31.5 50.9 59.7 99 101 A L G < 5S+ 0 0 12 -3,-2.3 3,-0.5 1,-0.3 -1,-0.3 0.727 86.9 59.7 -71.2 -18.3 -32.4 52.0 56.2 100 102 A K G < 5S+ 0 0 131 -3,-2.3 -1,-0.3 -4,-0.2 -2,-0.2 0.555 108.6 45.2 -76.9 -13.4 -34.7 54.5 58.0 101 103 A R T < 5S- 0 0 182 -3,-1.6 -2,-0.2 -4,-0.2 -1,-0.2 0.211 136.4 -71.9-121.0 12.6 -31.7 55.8 59.7 102 104 A G T 5S+ 0 0 64 -3,-0.5 -3,-0.2 1,-0.4 -2,-0.1 0.307 85.6 135.5 115.9 -9.6 -29.1 56.1 56.9 103 105 A G < - 0 0 22 -5,-3.1 -1,-0.4 -6,-0.1 2,-0.3 -0.290 33.9-164.7 -61.3 156.4 -28.2 52.5 56.2 104 106 A R - 0 0 57 -99,-0.1 2,-0.3 49,-0.1 49,-0.2 -0.867 6.7-146.6-137.6 174.6 -28.1 51.5 52.5 105 107 A I E - c 0 153A 0 47,-2.1 49,-2.3 -2,-0.3 50,-1.3 -0.953 16.0-132.9-139.2 159.1 -28.0 48.4 50.3 106 108 A H E -bc 8 155A 2 -99,-2.7 -97,-2.8 -2,-0.3 2,-0.6 -0.956 29.4-150.7-102.6 127.2 -26.6 46.9 47.1 107 109 A I E -bc 9 156A 1 48,-3.4 50,-2.9 -2,-0.5 2,-0.6 -0.908 10.2-168.3-103.3 123.9 -29.4 45.2 45.2 108 110 A I E -bc 10 157A 0 -99,-2.6 -97,-2.6 -2,-0.6 2,-0.4 -0.962 18.6-177.1-106.1 118.0 -28.5 42.2 43.0 109 111 A A E -bc 11 158A 0 48,-2.9 50,-2.5 -2,-0.6 2,-0.3 -0.909 18.1-150.0-126.4 142.0 -31.4 41.2 40.8 110 112 A H E > - c 0 159A 1 -99,-2.5 3,-2.6 -2,-0.4 50,-0.2 -0.770 60.8 -32.7-106.6 143.4 -32.2 38.5 38.2 111 113 A S T > S- 0 0 2 48,-2.5 3,-2.3 -2,-0.3 4,-0.2 -0.161 134.9 -1.2 61.2-136.0 -34.5 38.7 35.3 112 114 A Q T >> S+ 0 0 1 1,-0.3 4,-1.9 2,-0.2 3,-1.3 0.632 117.0 84.4 -61.7 -17.3 -37.5 41.0 36.0 113 115 A G H <> S+ 0 0 0 -3,-2.6 4,-2.3 1,-0.2 -1,-0.3 0.788 83.9 63.1 -47.1 -29.2 -36.0 41.5 39.4 114 116 A G H <> S+ 0 0 0 -3,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.796 101.7 46.1 -74.1 -31.8 -34.0 44.2 37.5 115 117 A Q H <> S+ 0 0 0 -3,-1.3 4,-2.8 -4,-0.2 -1,-0.2 0.859 112.8 50.8 -71.7 -44.2 -37.2 46.2 36.6 116 118 A T H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.890 109.3 50.2 -59.3 -43.7 -38.4 46.0 40.1 117 119 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.893 112.1 47.0 -62.1 -42.6 -35.1 47.2 41.6 118 120 A R H X S+ 0 0 2 -4,-1.3 4,-2.0 1,-0.2 -2,-0.2 0.922 112.4 51.0 -66.3 -44.7 -35.0 50.2 39.2 119 121 A M H X S+ 0 0 5 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.878 106.5 53.7 -59.1 -42.6 -38.6 51.0 40.0 120 122 A L H X S+ 0 0 2 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.944 110.4 47.4 -55.5 -50.4 -37.9 50.9 43.8 121 123 A V H X S+ 0 0 6 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.926 113.1 49.2 -54.5 -47.5 -35.1 53.5 43.4 122 124 A S H X S+ 0 0 3 -4,-2.0 4,-2.7 1,-0.2 5,-0.5 0.891 112.7 47.0 -63.8 -42.3 -37.4 55.7 41.3 123 125 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 3,-0.2 25,-0.2 0.899 112.7 48.8 -64.3 -44.4 -40.2 55.5 43.8 124 126 A L H < S+ 0 0 3 -4,-2.9 26,-2.5 -5,-0.2 -2,-0.2 0.954 117.3 41.7 -61.1 -47.5 -37.8 56.2 46.7 125 127 A E H < S+ 0 0 55 -4,-2.8 24,-2.4 24,-0.2 -2,-0.2 0.929 136.8 10.5 -63.3 -47.8 -36.3 59.3 44.8 126 128 A N H < S- 0 0 87 -4,-2.7 -3,-0.2 22,-0.3 -2,-0.2 0.588 84.0-156.6-114.9 -17.1 -39.5 60.8 43.4 127 129 A G < - 0 0 9 -4,-2.1 2,-0.4 -5,-0.5 20,-0.2 -0.316 43.1 -63.3 61.5-152.0 -42.5 59.0 44.9 128 130 A S > - 0 0 14 18,-2.4 4,-2.2 1,-0.1 5,-0.1 -0.963 33.1-162.9-135.2 114.9 -45.7 59.0 43.0 129 131 A Q H > S+ 0 0 117 -2,-0.4 4,-2.6 2,-0.2 5,-0.3 0.890 96.0 56.7 -61.0 -41.6 -47.5 62.4 42.2 130 132 A E H > S+ 0 0 110 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.957 109.1 45.2 -54.2 -47.6 -50.6 60.4 41.4 131 133 A E H > S+ 0 0 3 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.906 112.8 51.8 -63.9 -39.0 -50.6 58.8 44.9 132 134 A R H X S+ 0 0 78 -4,-2.2 4,-1.7 14,-0.3 -1,-0.2 0.925 113.7 42.2 -64.0 -47.7 -49.8 62.2 46.6 133 135 A E H X S+ 0 0 111 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.897 113.3 52.6 -63.5 -44.3 -52.7 64.0 44.9 134 136 A Y H X S+ 0 0 70 -4,-2.5 4,-1.9 -5,-0.3 5,-0.2 0.948 109.7 49.0 -61.7 -43.2 -55.1 61.1 45.4 135 137 A A H X>S+ 0 0 12 -4,-2.5 5,-1.5 1,-0.2 4,-0.7 0.875 112.1 48.4 -61.3 -43.8 -54.4 61.0 49.2 136 138 A K H ><5S+ 0 0 187 -4,-1.7 3,-1.0 1,-0.2 -1,-0.2 0.975 114.8 46.0 -56.5 -56.1 -54.9 64.7 49.5 137 139 A A H 3<5S+ 0 0 78 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.677 121.3 34.5 -65.5 -29.5 -58.2 64.6 47.6 138 140 A H H 3<5S- 0 0 106 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.356 104.2-124.0-110.5 3.5 -59.7 61.6 49.4 139 141 A N T <<5 + 0 0 151 -3,-1.0 2,-0.3 -4,-0.7 -3,-0.2 0.926 62.5 134.8 52.0 54.0 -58.3 62.3 52.8 140 142 A V < - 0 0 63 -5,-1.5 -1,-0.2 -6,-0.1 -2,-0.1 -0.811 58.8 -87.6-120.7 171.0 -56.5 58.9 53.2 141 143 A S - 0 0 77 -2,-0.3 2,-0.4 1,-0.0 -64,-0.3 -0.246 35.7-140.0 -78.1 166.8 -53.0 58.2 54.5 142 144 A L - 0 0 45 -66,-0.1 5,-0.1 -65,-0.1 -10,-0.0 -0.990 13.8-121.4-131.7 125.6 -49.9 58.0 52.2 143 145 A S > - 0 0 11 -2,-0.4 3,-1.9 1,-0.1 4,-0.5 -0.364 23.6-127.1 -56.8 133.2 -47.0 55.5 52.3 144 146 A P G >> S+ 0 0 71 0, 0.0 3,-1.4 0, 0.0 4,-0.7 0.820 107.8 73.1 -51.2 -30.1 -43.7 57.4 52.8 145 147 A L G 34 S+ 0 0 1 1,-0.3 3,-0.3 2,-0.2 -18,-0.2 0.816 96.9 46.9 -54.2 -32.0 -42.6 55.4 49.7 146 148 A F G <4 S+ 0 0 0 -3,-1.9 -18,-2.4 -19,-0.2 -14,-0.3 0.537 96.9 72.3 -94.9 -5.3 -44.8 57.7 47.6 147 149 A E T <4 S- 0 0 109 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.787 87.3-149.1 -70.6 -35.6 -43.6 61.0 49.0 148 150 A G < + 0 0 11 -4,-0.7 -22,-0.3 -3,-0.3 -23,-0.2 -0.357 64.4 97.5 84.6-173.8 -40.2 61.0 47.4 149 151 A G + 0 0 75 -24,-2.4 2,-0.3 1,-0.2 -24,-0.2 0.792 63.6 122.8 53.3 32.5 -37.0 62.5 48.8 150 152 A H - 0 0 75 -26,-2.5 2,-0.3 -27,-0.1 -1,-0.2 -0.865 36.2-179.0-113.7 157.3 -35.8 59.1 50.1 151 153 A H + 0 0 72 -2,-0.3 -49,-0.1 -52,-0.2 3,-0.1 -0.899 25.6 134.5-155.8 121.6 -32.6 57.2 49.2 152 154 A F + 0 0 7 -2,-0.3 -47,-2.1 1,-0.1 2,-0.8 0.333 50.0 92.4-143.8 2.0 -31.3 53.8 50.4 153 155 A V E +c 105 0A 2 -49,-0.2 -47,-0.2 1,-0.2 3,-0.1 -0.881 39.5 177.3-104.2 111.6 -30.0 52.0 47.3 154 156 A L E S+ 0 0 1 -49,-2.3 107,-2.8 -2,-0.8 2,-0.3 0.843 72.1 8.2 -79.1 -38.0 -26.3 52.5 46.7 155 157 A S E -cd 106 261A 0 -50,-1.3 -48,-3.4 105,-0.2 2,-0.4 -0.998 52.9-159.3-144.8 149.6 -26.3 50.2 43.8 156 158 A V E -cd 107 262A 0 105,-2.6 107,-2.7 -2,-0.3 2,-0.5 -0.992 14.3-172.8-113.9 121.0 -28.5 48.1 41.5 157 159 A T E -cd 108 263A 0 -50,-2.9 -48,-2.9 -2,-0.4 2,-0.4 -0.950 8.2-162.3-107.7 129.9 -26.9 45.2 39.6 158 160 A T E -cd 109 264A 0 105,-3.0 107,-2.9 -2,-0.5 2,-0.5 -0.922 5.5-163.4-115.5 141.6 -29.1 43.5 37.0 159 161 A I E S-cd 110 265A 0 -50,-2.5 -48,-2.5 -2,-0.4 107,-0.2 -0.959 74.8 -20.9-127.5 114.7 -28.5 40.0 35.5 160 162 A A S S+ 0 0 0 105,-2.5 106,-0.1 -2,-0.5 -1,-0.1 0.846 89.2 166.9 58.1 34.5 -30.3 38.9 32.3 161 163 A T - 0 0 0 104,-0.5 2,-2.0 162,-0.3 3,-0.3 -0.636 42.4-130.9 -81.2 135.6 -33.0 41.6 32.9 162 164 A P > + 0 0 0 0, 0.0 3,-1.7 0, 0.0 161,-0.2 -0.512 39.3 163.8 -80.6 74.7 -35.4 42.4 30.1 163 165 A H T 3 S+ 0 0 0 -2,-2.0 88,-0.2 159,-1.0 160,-0.2 0.881 84.5 32.8 -63.0 -35.8 -35.0 46.2 30.4 164 166 A D T 3 S- 0 0 2 158,-0.6 -1,-0.3 1,-0.4 84,-0.2 0.090 125.1-106.6-101.5 24.3 -36.6 46.6 27.0 165 167 A G < - 0 0 0 -3,-1.7 -1,-0.4 157,-0.2 2,-0.4 -0.226 32.5 -89.4 85.2 175.9 -38.9 43.6 27.4 166 168 A T > - 0 0 0 76,-2.2 3,-1.4 152,-0.1 78,-0.3 -0.996 13.8-140.5-128.1 135.9 -38.7 40.1 25.9 167 169 A T G > S+ 0 0 0 -2,-0.4 3,-1.6 1,-0.3 4,-0.3 0.628 90.9 90.0 -64.9 -10.7 -40.3 39.0 22.5 168 170 A L G > S+ 0 0 5 149,-0.4 3,-1.8 1,-0.3 -1,-0.3 0.874 75.8 66.4 -53.2 -35.4 -41.1 35.7 24.3 169 171 A V G < S+ 0 0 23 -3,-1.4 -1,-0.3 1,-0.3 5,-0.2 0.833 94.4 58.4 -56.4 -29.3 -44.4 37.5 25.3 170 172 A N G < S+ 0 0 69 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.428 80.4 118.0 -84.6 -0.8 -45.5 37.5 21.5 171 173 A M S X S- 0 0 22 -3,-1.8 3,-1.3 -4,-0.3 2,-0.3 -0.336 75.6-105.2 -62.6 144.5 -45.2 33.8 21.1 172 174 A V T 3 S+ 0 0 126 1,-0.3 -1,-0.1 2,-0.1 5,-0.1 -0.617 110.2 15.5 -65.0 134.9 -48.4 31.9 20.2 173 175 A D T 3> S+ 0 0 89 -2,-0.3 4,-2.4 3,-0.1 -1,-0.3 0.853 80.6 151.8 60.7 35.0 -49.6 30.1 23.2 174 176 A F H <> + 0 0 9 -3,-1.3 4,-2.9 -5,-0.2 5,-0.2 0.908 69.1 58.1 -56.7 -44.9 -47.4 32.3 25.5 175 177 A T H > S+ 0 0 37 -4,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.944 110.5 38.6 -49.1 -56.6 -49.9 31.8 28.2 176 178 A D H > S+ 0 0 53 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.922 117.8 50.6 -67.4 -37.3 -49.7 28.0 28.3 177 179 A R H X S+ 0 0 79 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.879 107.1 53.7 -70.6 -35.4 -45.9 28.0 27.7 178 180 A F H X S+ 0 0 5 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.927 110.7 44.8 -65.0 -47.1 -45.2 30.4 30.5 179 181 A F H X S+ 0 0 0 -4,-1.7 4,-2.2 -5,-0.2 -1,-0.2 0.845 110.1 56.2 -66.1 -32.7 -47.0 28.4 33.1 180 182 A D H X S+ 0 0 49 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.874 104.8 53.5 -61.7 -35.5 -45.3 25.3 31.7 181 183 A L H X S+ 0 0 5 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.917 106.1 51.1 -63.3 -41.4 -42.0 27.2 32.4 182 184 A Q H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.925 111.0 49.6 -57.5 -42.8 -43.3 27.7 36.0 183 185 A K H X S+ 0 0 43 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.835 108.0 53.4 -65.7 -28.9 -43.9 23.8 36.0 184 186 A A H X S+ 0 0 31 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.865 108.4 49.3 -78.4 -34.9 -40.3 23.2 34.7 185 187 A V H X S+ 0 0 3 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.887 108.7 52.3 -65.9 -44.0 -38.8 25.3 37.4 186 188 A L H <>S+ 0 0 0 -4,-2.2 5,-2.4 1,-0.2 3,-0.3 0.953 110.1 51.1 -55.9 -44.4 -40.9 23.3 40.0 187 189 A E H ><5S+ 0 0 154 -4,-2.4 3,-2.1 1,-0.2 -2,-0.2 0.883 104.9 53.6 -61.4 -39.1 -39.5 20.2 38.5 188 190 A A H 3<5S+ 0 0 43 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.846 109.5 50.1 -62.9 -32.6 -35.8 21.5 38.7 189 191 A A T 3<5S- 0 0 11 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.246 122.9-113.0 -81.5 15.0 -36.6 22.0 42.4 190 192 A A T < 5S+ 0 0 90 -3,-2.1 2,-0.4 1,-0.2 -3,-0.2 0.858 72.3 138.9 45.5 49.3 -37.9 18.4 42.5 191 193 A V < - 0 0 6 -5,-2.4 -1,-0.2 -8,-0.1 2,-0.2 -0.981 49.0-132.0-120.2 125.9 -41.5 19.5 43.1 192 194 A A - 0 0 33 -2,-0.4 3,-0.4 1,-0.1 27,-0.3 -0.522 3.9-152.9 -73.0 146.1 -44.5 17.9 41.3 193 195 A S S S+ 0 0 28 -2,-0.2 27,-2.9 1,-0.2 28,-0.3 0.541 91.0 55.8 -94.3 -7.3 -47.1 20.0 39.6 194 196 A N S S+ 0 0 112 25,-0.2 -1,-0.2 24,-0.2 24,-0.1 0.140 85.3 95.3-111.9 24.6 -49.9 17.4 39.9 195 197 A V S S- 0 0 58 -3,-0.4 2,-2.1 22,-0.1 24,-0.4 -0.950 70.5-136.3-117.8 124.3 -49.8 16.9 43.8 196 198 A P - 0 0 63 0, 0.0 20,-0.4 0, 0.0 22,-0.2 -0.358 31.8-163.2 -77.6 67.0 -52.2 18.9 46.1 197 199 A Y - 0 0 50 -2,-2.1 20,-0.2 1,-0.1 19,-0.1 -0.177 16.7-153.1 -49.8 135.1 -49.4 19.7 48.8 198 200 A T S S+ 0 0 146 17,-0.1 -1,-0.1 18,-0.1 2,-0.1 0.781 80.4 75.8 -83.5 -30.2 -50.8 20.8 52.2 199 201 A S S S- 0 0 63 1,-0.1 3,-0.2 2,-0.0 0, 0.0 -0.438 95.8-118.4 -70.6 160.3 -47.6 22.8 52.9 200 202 A Q + 0 0 74 1,-0.2 2,-2.7 -2,-0.1 -1,-0.1 0.926 42.5 171.3 -69.4 -41.8 -47.5 26.0 50.9 201 203 A V S S+ 0 0 10 -181,-0.2 -179,-3.3 2,-0.1 2,-0.3 -0.323 72.8 21.1 67.7 -56.6 -44.3 25.1 48.9 202 204 A Y S S- 0 0 3 -2,-2.7 2,-0.5 -181,-0.2 -185,-0.1 -0.851 74.0-163.1-148.6 98.7 -44.5 28.1 46.5 203 205 A D - 0 0 15 -2,-0.3 -185,-0.1 1,-0.1 -2,-0.1 -0.776 7.9-160.1 -88.9 118.1 -46.6 31.1 47.7 204 206 A F - 0 0 2 -2,-0.5 -150,-0.3 -152,-0.1 -149,-0.2 0.604 30.8-133.8 -78.3 -5.5 -47.5 33.4 44.8 205 207 A K + 0 0 11 1,-0.1 3,-0.4 -153,-0.1 -153,-0.2 0.918 50.5 152.6 59.4 47.7 -48.2 36.2 47.4 206 208 A L >> + 0 0 1 5,-0.5 5,-2.3 1,-0.2 4,-0.9 -0.133 17.5 129.9-106.9 34.3 -51.4 37.2 45.8 207 209 A D T >45S+ 0 0 73 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.883 71.7 56.0 -50.6 -47.3 -53.1 38.6 49.0 208 210 A Q T 345S+ 0 0 7 -3,-0.4 -122,-2.4 1,-0.3 -1,-0.2 0.887 111.6 43.4 -62.2 -33.7 -54.0 41.9 47.2 209 211 A W T 345S- 0 0 33 -3,-0.4 -1,-0.3 -124,-0.2 -2,-0.2 0.599 111.1-119.3 -86.0 -10.9 -55.9 39.9 44.5 210 212 A G T <<5 + 0 0 69 -4,-0.9 2,-0.4 -3,-0.9 -3,-0.2 0.717 67.1 140.0 79.5 19.6 -57.5 37.5 47.0 211 213 A L < + 0 0 30 -5,-2.3 -5,-0.5 -7,-0.0 2,-0.3 -0.831 17.0 151.9-108.7 139.9 -55.9 34.5 45.3 212 214 A R - 0 0 137 -2,-0.4 2,-0.1 -3,-0.1 -9,-0.1 -0.972 50.6 -99.2-159.5 140.0 -54.4 31.5 47.1 213 215 A R - 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