==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-FEB-11 3AUK . COMPND 2 MOLECULE: LIPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS; . AUTHOR C.ANGKAWIDJAJA,M.TAYYAB,N.RASHID,S.KANAYA . 386 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14930.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 247 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 1 0.3 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 . 20 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 2 1 1 2 0 1 2 0 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 2 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 PARALLEL BRIDGES PER LADDER . 5 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 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 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 4 A S 0 0 149 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.3 -20.1 5.9 -0.1 2 5 A R + 0 0 113 1,-0.2 381,-0.3 383,-0.0 3,-0.1 -0.378 360.0 166.1 -65.2 130.5 -17.7 3.3 1.1 3 6 A A + 0 0 37 379,-3.1 2,-0.3 1,-0.2 380,-0.2 0.441 61.4 33.9-127.9 -1.8 -19.4 -0.1 1.8 4 7 A N - 0 0 11 378,-1.7 -1,-0.2 381,-0.1 380,-0.1 -0.981 53.9-147.4-148.9 168.7 -16.4 -2.4 2.1 5 8 A D + 0 0 139 -2,-0.3 99,-0.1 -3,-0.1 377,-0.1 -0.005 45.7 146.2-119.8 20.6 -12.8 -2.5 3.3 6 9 A A - 0 0 14 375,-0.2 99,-0.3 99,-0.1 2,-0.2 -0.389 48.9-118.6 -64.9 137.4 -11.4 -4.9 0.8 7 10 A P - 0 0 26 0, 0.0 99,-2.6 0, 0.0 2,-0.3 -0.580 22.2-123.1 -74.1 149.0 -7.7 -4.3 -0.2 8 11 A I E -ab 46 106A 5 37,-2.6 39,-2.4 -2,-0.2 2,-0.4 -0.683 23.8-167.0 -93.9 137.2 -6.9 -3.6 -3.9 9 12 A V E -ab 47 107A 0 97,-2.7 99,-2.8 -2,-0.3 2,-0.4 -0.996 10.5-144.5-129.0 124.3 -4.4 -5.8 -5.6 10 13 A L E -ab 48 108A 0 37,-2.6 39,-2.7 -2,-0.4 2,-0.4 -0.743 15.6-171.8 -90.0 140.8 -2.8 -4.9 -9.0 11 14 A L E -ab 49 109A 2 97,-2.5 99,-2.3 -2,-0.4 102,-0.1 -0.950 8.1-149.5-143.4 118.0 -2.1 -7.5 -11.6 12 15 A H - 0 0 2 37,-0.5 4,-0.2 -2,-0.4 99,-0.0 -0.064 10.4-128.9 -80.4 177.4 -0.1 -7.1 -14.8 13 16 A G - 0 0 0 2,-0.7 -1,-0.1 99,-0.2 98,-0.1 0.345 64.7 -35.0-100.7-134.4 -0.4 -8.8 -18.2 14 17 A F S S+ 0 0 7 40,-0.1 2,-0.3 224,-0.1 97,-0.1 0.542 134.5 40.8 -85.9 3.5 2.1 -10.5 -20.5 15 18 A T S S+ 0 0 8 37,-0.0 -2,-0.7 39,-0.0 2,-0.2 -0.972 80.6 114.2-124.3 163.8 4.7 -8.0 -19.5 16 19 A G - 0 0 0 -2,-0.3 2,-0.3 -4,-0.2 34,-0.1 -0.744 30.3-167.6 145.4 154.4 5.0 -6.8 -15.9 17 20 A W - 0 0 6 -2,-0.2 10,-0.4 32,-0.1 185,-0.1 -0.958 31.3 -80.1-161.6 160.7 7.3 -6.8 -12.9 18 21 A G > - 0 0 13 -2,-0.3 3,-1.3 185,-0.1 6,-0.2 -0.212 47.9 -99.4 -77.0 170.4 7.6 -6.1 -9.2 19 22 A R T 3 S+ 0 0 71 1,-0.3 -1,-0.1 29,-0.1 30,-0.0 0.709 122.1 44.8 -64.8 -24.7 8.0 -2.7 -7.6 20 23 A E T 3 S+ 0 0 190 3,-0.1 3,-0.4 4,-0.0 -1,-0.3 0.538 98.9 91.8 -96.4 -7.4 11.8 -3.0 -7.0 21 24 A E S X S+ 0 0 31 -3,-1.3 3,-2.0 1,-0.2 181,-0.2 -0.329 76.1 33.5 -78.4 170.0 12.4 -4.4 -10.5 22 25 A M G > S- 0 0 0 179,-2.9 3,-1.9 1,-0.3 -1,-0.2 0.834 132.5 -67.0 56.5 34.9 13.2 -2.4 -13.6 23 26 A F G 3 S- 0 0 136 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.2 0.715 96.7 -57.4 56.0 24.6 15.2 0.1 -11.4 24 27 A G G < S+ 0 0 26 -3,-2.0 2,-0.5 1,-0.3 -1,-0.3 0.447 93.9 145.1 90.1 -1.7 11.9 1.1 -9.9 25 28 A F < - 0 0 36 -3,-1.9 2,-0.4 -4,-0.2 -1,-0.3 -0.642 49.7-130.3 -66.5 118.2 10.1 2.1 -13.1 26 29 A K > - 0 0 34 -2,-0.5 4,-2.2 4,-0.4 7,-0.2 -0.623 18.9-154.4 -83.7 136.9 6.6 1.0 -12.3 27 30 A Y T 4 S+ 0 0 8 -10,-0.4 2,-1.6 -2,-0.4 335,-0.2 0.930 97.7 59.2 -62.3 -49.3 4.4 -1.2 -14.6 28 31 A W T 4 S+ 0 0 9 1,-0.2 7,-2.4 2,-0.1 8,-0.5 -0.683 128.1 5.5 -83.2 76.8 1.4 0.4 -12.9 29 32 A G T >4 S- 0 0 0 331,-2.4 3,-2.3 -2,-1.6 4,-0.5 -0.133 81.8-178.9 143.0 -37.7 2.1 4.1 -13.7 30 33 A G G >< S- 0 0 10 -4,-2.2 3,-0.6 1,-0.3 -4,-0.4 -0.154 74.3 -6.3 53.3-126.6 5.2 4.0 -16.0 31 34 A V G 3 S+ 0 0 78 330,-1.9 -1,-0.3 1,-0.2 331,-0.2 0.638 133.9 63.1 -76.9 -11.0 6.3 7.5 -17.0 32 35 A R G < S- 0 0 69 -3,-2.3 2,-0.3 329,-0.7 -1,-0.2 0.698 112.7 -97.2 -85.7 -26.0 3.2 9.0 -15.3 33 36 A G < - 0 0 31 -3,-0.6 2,-0.5 -4,-0.5 -1,-0.3 -0.994 54.7 -40.6 143.1-145.6 4.1 8.0 -11.8 34 37 A D > - 0 0 31 -2,-0.3 4,-2.3 -5,-0.2 -5,-0.2 -0.932 38.0-169.6-132.8 97.6 3.1 5.2 -9.3 35 38 A I H > S+ 0 0 0 -7,-2.4 4,-2.6 -2,-0.5 5,-0.2 0.909 88.4 54.5 -60.2 -41.9 -0.5 4.2 -9.3 36 39 A E H > S+ 0 0 19 -8,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.929 110.2 48.0 -57.7 -40.2 -0.2 2.1 -6.1 37 40 A Q H > S+ 0 0 76 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.916 109.0 52.4 -69.3 -42.9 1.2 5.1 -4.3 38 41 A W H X S+ 0 0 38 -4,-2.3 4,-1.0 2,-0.2 -1,-0.2 0.918 112.9 46.0 -54.8 -47.8 -1.5 7.4 -5.6 39 42 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.6 2,-0.2 3,-0.8 0.965 114.5 45.8 -64.0 -49.1 -4.1 5.0 -4.3 40 43 A N H ><5S+ 0 0 36 -4,-2.8 3,-1.6 1,-0.3 -2,-0.2 0.895 110.7 53.3 -58.0 -42.1 -2.5 4.4 -0.9 41 44 A D H 3<5S+ 0 0 105 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.710 108.6 52.3 -68.4 -23.0 -1.9 8.1 -0.4 42 45 A N T <<5S- 0 0 71 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.242 127.3 -95.1 -99.4 11.5 -5.6 8.7 -1.1 43 46 A G T < 5S+ 0 0 55 -3,-1.6 2,-0.7 1,-0.2 -3,-0.2 0.598 89.1 120.4 92.0 14.9 -6.8 6.1 1.5 44 47 A Y < - 0 0 41 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.2 -0.898 61.4-137.0-113.0 96.5 -7.3 3.1 -0.8 45 48 A R + 0 0 131 -2,-0.7 -37,-2.6 -39,-0.1 2,-0.3 -0.411 33.3 179.0 -62.9 127.6 -5.0 0.4 0.5 46 49 A T E -a 8 0A 0 -39,-0.2 2,-0.3 -10,-0.2 -37,-0.2 -0.968 16.9-175.6-143.4 135.7 -3.3 -1.2 -2.5 47 50 A Y E -a 9 0A 47 -39,-2.4 -37,-2.6 -2,-0.3 2,-0.4 -0.875 18.3-131.9-124.0 167.2 -0.7 -3.9 -3.2 48 51 A T E -a 10 0A 27 -2,-0.3 2,-0.3 -39,-0.2 -37,-0.2 -0.972 10.0-155.8-128.0 128.2 1.0 -5.2 -6.3 49 52 A L E -a 11 0A 1 -39,-2.7 -37,-0.5 -2,-0.4 2,-0.4 -0.780 3.1-163.2 -92.4 153.1 1.4 -8.8 -7.5 50 53 A A + 0 0 14 -2,-0.3 2,-0.2 -39,-0.1 -32,-0.1 -0.949 20.5 162.4-139.2 109.4 4.2 -9.9 -9.8 51 54 A V - 0 0 0 -2,-0.4 9,-0.1 1,-0.1 10,-0.0 -0.593 53.7 -58.8-122.4 176.7 3.8 -13.2 -11.6 52 55 A G - 0 0 0 -2,-0.2 3,-0.5 153,-0.2 153,-0.1 -0.462 45.3-155.7 -65.7 118.9 5.4 -14.9 -14.6 53 56 A P S S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 152,-0.1 0.865 91.5 34.1 -64.2 -37.7 4.7 -12.5 -17.5 54 57 A L S S+ 0 0 1 150,-0.4 184,-2.5 184,-0.1 185,-0.5 0.396 98.7 106.2 -94.1 -5.2 4.9 -15.2 -20.3 55 58 A S B S-H 237 0B 0 -3,-0.5 182,-0.2 182,-0.2 -4,-0.0 -0.326 79.9 -87.1 -78.1 164.3 3.5 -18.1 -18.2 56 59 A S > - 0 0 2 180,-0.7 4,-2.6 181,-0.1 182,-0.2 -0.240 35.5-113.3 -62.0 156.8 0.0 -19.6 -18.6 57 60 A N H > S+ 0 0 0 180,-0.3 4,-2.5 1,-0.2 5,-0.2 0.893 119.0 56.8 -57.5 -37.6 -2.9 -18.1 -16.7 58 61 A W H > S+ 0 0 30 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.963 108.3 44.5 -57.9 -54.5 -3.0 -21.3 -14.7 59 62 A D H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.922 114.7 49.7 -55.0 -48.2 0.6 -21.0 -13.6 60 63 A R H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.851 108.5 52.4 -63.0 -34.9 0.1 -17.3 -12.8 61 64 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.892 109.8 48.8 -65.9 -44.9 -3.1 -18.0 -10.8 62 65 A C H X S+ 0 0 2 -4,-2.2 4,-1.9 2,-0.2 12,-0.3 0.889 113.6 47.6 -59.8 -40.8 -1.2 -20.6 -8.6 63 66 A E H X S+ 0 0 7 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.911 110.6 50.6 -65.4 -45.9 1.6 -18.0 -8.2 64 67 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.916 108.0 54.8 -59.3 -43.2 -0.9 -15.2 -7.2 65 68 A Y H X S+ 0 0 30 -4,-2.4 4,-2.6 1,-0.2 5,-0.4 0.942 111.8 41.8 -55.7 -49.8 -2.5 -17.5 -4.7 66 69 A A H X S+ 0 0 3 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.876 111.9 55.0 -70.6 -34.8 0.8 -18.3 -2.9 67 70 A Q H < S+ 0 0 17 -4,-2.5 28,-2.7 1,-0.2 -1,-0.2 0.827 115.3 40.8 -64.1 -32.2 1.9 -14.6 -3.1 68 71 A L H < S+ 0 0 0 -4,-1.8 28,-2.7 26,-0.3 -2,-0.2 0.936 129.1 23.5 -81.3 -58.3 -1.3 -13.6 -1.4 69 72 A V H < S- 0 0 5 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.641 109.9-116.2 -87.1 -15.1 -1.9 -16.2 1.3 70 73 A G < + 0 0 15 -4,-2.1 2,-0.2 -5,-0.4 23,-0.2 0.062 62.0 88.5 95.3 156.1 1.7 -17.4 1.7 71 74 A G E S-I 92 0C 32 21,-2.8 21,-2.5 -4,-0.1 2,-0.5 -0.725 78.0 -39.8 118.5-169.2 3.5 -20.7 1.1 72 75 A T E -I 91 0C 66 -2,-0.2 19,-0.2 19,-0.2 18,-0.1 -0.822 64.2-106.5-100.4 125.4 5.2 -22.5 -1.7 73 76 A V E - 0 0 1 17,-3.0 16,-2.4 -2,-0.5 2,-0.5 -0.312 35.9-167.1 -51.0 132.0 3.6 -22.2 -5.2 74 77 A D E -I 88 0C 18 -12,-0.3 14,-0.2 14,-0.2 13,-0.1 -0.967 15.0-173.5-130.4 106.6 1.9 -25.4 -6.1 75 78 A Y - 0 0 5 12,-3.1 4,-0.2 -2,-0.5 13,-0.1 0.562 55.4 -97.3 -78.7 -7.5 0.9 -25.9 -9.8 76 79 A G > - 0 0 2 11,-0.4 4,-2.6 3,-0.1 5,-0.2 0.272 22.0-109.7 97.0 128.6 -0.9 -29.1 -9.1 77 80 A A H > S+ 0 0 17 64,-0.3 4,-1.9 2,-0.2 5,-0.2 0.878 117.0 47.9 -58.5 -38.6 0.4 -32.6 -9.5 78 81 A A H > S+ 0 0 5 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.957 113.9 46.3 -70.3 -45.4 -1.9 -33.4 -12.5 79 82 A H H > S+ 0 0 17 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.912 112.9 49.5 -60.1 -48.0 -1.1 -30.1 -14.3 80 83 A A H X>S+ 0 0 8 -4,-2.6 4,-1.7 1,-0.2 5,-1.1 0.891 111.8 48.6 -61.1 -39.5 2.7 -30.5 -13.7 81 84 A A H <5S+ 0 0 63 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.871 110.1 52.9 -68.6 -36.2 2.7 -34.0 -15.0 82 85 A K H <5S+ 0 0 145 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.903 120.1 30.3 -65.2 -43.4 0.7 -33.0 -18.1 83 86 A H H <5S- 0 0 42 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.530 103.5-119.9-100.6 -9.9 3.0 -30.2 -19.2 84 87 A G T <5 + 0 0 64 -4,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.885 68.6 118.2 76.4 35.7 6.4 -31.5 -17.9 85 88 A H S + 0 0 2 -28,-2.7 3,-1.8 -29,-0.2 -1,-0.2 -0.658 63.3 169.5-146.4 64.5 -2.1 -10.9 3.1 97 100 A P G > S+ 0 0 44 0, 0.0 3,-2.2 0, 0.0 4,-0.2 0.840 73.1 76.1 -65.3 -17.2 -2.2 -14.1 5.1 98 101 A E G 3 >S+ 0 0 72 1,-0.3 5,-2.4 2,-0.2 3,-0.1 0.349 71.2 86.2 -73.6 7.6 -5.5 -13.0 6.7 99 102 A L G < 5S+ 0 0 10 -3,-1.8 3,-0.4 1,-0.2 -1,-0.3 0.609 85.7 54.0 -77.6 -20.6 -7.1 -13.9 3.4 100 103 A K T < 5S+ 0 0 138 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.509 110.8 51.4 -76.4 -12.4 -7.4 -17.4 4.8 101 104 A R T 5S- 0 0 173 -4,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 -0.191 133.2 -69.7-127.6 41.1 -9.1 -15.7 7.8 102 105 A G T 5S+ 0 0 61 -3,-0.4 -3,-0.2 1,-0.3 -4,-0.1 0.255 84.0 132.0 109.4 -11.3 -11.9 -13.6 6.3 103 106 A G < - 0 0 24 -5,-2.4 -1,-0.3 -7,-0.1 2,-0.3 -0.268 38.0-153.9 -64.3 157.1 -10.3 -10.7 4.4 104 107 A R - 0 0 128 -99,-0.1 2,-0.3 49,-0.1 49,-0.2 -0.913 4.7-153.7-129.5 164.0 -11.4 -9.9 0.9 105 108 A I E - c 0 153A 0 47,-2.1 49,-2.0 -2,-0.3 50,-1.4 -0.945 15.4-141.5-133.7 156.3 -9.7 -8.2 -2.1 106 109 A H E -bc 8 155A 3 -99,-2.6 -97,-2.7 -2,-0.3 2,-0.5 -0.987 25.1-151.1-104.2 127.4 -10.5 -6.3 -5.3 107 110 A I E -bc 9 156A 0 48,-2.7 50,-2.9 -2,-0.5 2,-0.6 -0.873 8.2-166.1-100.7 125.7 -8.2 -7.3 -8.1 108 111 A I E -bc 10 157A 0 -99,-2.8 -97,-2.5 -2,-0.5 2,-0.4 -0.979 18.8-176.0-106.2 120.9 -7.5 -4.7 -10.7 109 112 A A E -bc 11 158A 0 48,-3.0 50,-2.0 -2,-0.6 2,-0.4 -0.929 16.7-152.9-127.9 137.7 -5.9 -6.4 -13.7 110 113 A H E > - c 0 159A 1 -99,-2.3 3,-2.4 -2,-0.4 50,-0.2 -0.879 60.1 -35.0-106.3 140.5 -4.4 -5.1 -17.0 111 114 A S T > S+ 0 0 2 48,-2.9 3,-2.4 -2,-0.4 4,-0.4 -0.179 135.2 4.2 60.5-132.8 -4.3 -7.1 -20.3 112 115 A Q T >> S+ 0 0 1 1,-0.3 4,-1.7 2,-0.2 3,-0.9 0.705 117.9 80.4 -60.7 -19.5 -3.7 -10.8 -19.8 113 116 A G H <> S+ 0 0 0 -3,-2.4 4,-2.7 1,-0.3 -1,-0.3 0.794 84.1 63.1 -54.4 -29.2 -4.0 -10.2 -16.0 114 117 A G H <> S+ 0 0 0 -3,-2.4 4,-1.7 1,-0.2 -1,-0.3 0.827 102.0 47.7 -67.6 -38.1 -7.7 -10.1 -16.5 115 118 A Q H <> S+ 0 0 0 -3,-0.9 4,-2.2 -4,-0.4 -1,-0.2 0.894 112.5 50.1 -61.5 -46.7 -7.7 -13.8 -17.6 116 119 A T H X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 -2,-0.2 0.916 109.8 50.1 -61.2 -44.7 -5.5 -14.7 -14.6 117 120 A A H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.902 110.5 49.0 -60.6 -46.4 -7.8 -12.9 -12.2 118 121 A R H X S+ 0 0 1 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.901 112.5 49.6 -60.3 -41.4 -10.9 -14.7 -13.5 119 122 A M H X S+ 0 0 5 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.889 106.8 53.5 -67.2 -39.3 -9.1 -18.0 -13.3 120 123 A L H X S+ 0 0 1 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.921 109.9 49.1 -58.4 -44.9 -8.0 -17.4 -9.7 121 124 A V H X S+ 0 0 5 -4,-2.0 4,-2.5 2,-0.2 5,-0.3 0.914 110.4 50.4 -60.3 -45.9 -11.6 -16.7 -8.8 122 125 A S H X S+ 0 0 8 -4,-2.1 4,-2.7 1,-0.2 5,-0.4 0.928 114.2 44.1 -59.3 -45.5 -12.8 -19.9 -10.5 123 126 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 3,-0.2 25,-0.4 0.911 112.0 52.8 -67.9 -43.7 -10.2 -22.0 -8.7 124 127 A L H < S+ 0 0 3 -4,-2.9 26,-2.4 -5,-0.2 -2,-0.2 0.951 119.3 34.1 -55.2 -46.9 -10.8 -20.3 -5.4 125 128 A E H < S+ 0 0 29 -4,-2.5 24,-2.6 24,-0.2 -2,-0.2 0.921 137.0 17.5 -80.3 -38.7 -14.6 -21.0 -5.5 126 129 A N H < S- 0 0 94 -4,-2.7 -3,-0.2 22,-0.3 -2,-0.2 0.543 85.5-154.9-111.2 -17.1 -14.7 -24.3 -7.3 127 130 A G < - 0 0 8 -4,-2.2 2,-0.4 -5,-0.4 20,-0.2 -0.258 40.7 -64.1 66.5-160.7 -11.2 -25.8 -7.1 128 131 A S > - 0 0 16 18,-1.7 4,-2.3 1,-0.1 5,-0.2 -0.942 32.5-162.0-126.7 116.5 -10.1 -28.3 -9.8 129 132 A Q H > S+ 0 0 124 -2,-0.4 4,-2.7 1,-0.2 5,-0.3 0.922 94.7 54.8 -56.6 -42.8 -11.9 -31.6 -10.1 130 133 A E H > S+ 0 0 120 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.878 109.8 44.3 -60.1 -45.5 -9.0 -33.0 -12.1 131 134 A E H > S+ 0 0 6 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.897 112.4 53.0 -67.0 -36.5 -6.4 -32.1 -9.5 132 135 A R H X S+ 0 0 91 -4,-2.3 4,-1.8 14,-0.2 -2,-0.2 0.960 112.8 43.6 -64.3 -46.1 -8.7 -33.5 -6.7 133 136 A E H X S+ 0 0 116 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.872 113.4 51.6 -67.8 -37.1 -9.1 -36.8 -8.5 134 137 A Y H X S+ 0 0 70 -4,-2.1 4,-2.1 -5,-0.3 -1,-0.2 0.855 106.7 53.0 -64.0 -45.1 -5.4 -37.0 -9.4 135 138 A A H X>S+ 0 0 11 -4,-2.3 5,-2.0 2,-0.2 4,-0.6 0.910 113.0 44.9 -60.0 -43.1 -4.3 -36.4 -5.8 136 139 A K H ><5S+ 0 0 168 -4,-1.8 3,-1.2 -5,-0.2 -2,-0.2 0.969 113.2 48.6 -60.5 -57.4 -6.5 -39.3 -4.6 137 140 A A H 3<5S+ 0 0 82 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.853 122.5 34.3 -57.7 -31.9 -5.5 -41.7 -7.4 138 141 A H H 3<5S- 0 0 107 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.397 103.8-124.5-106.4 4.1 -1.8 -41.1 -6.8 139 142 A N T <<5 + 0 0 156 -3,-1.2 2,-0.3 -4,-0.6 -3,-0.2 0.958 63.6 135.2 43.1 59.8 -1.9 -40.6 -3.0 140 143 A V < - 0 0 58 -5,-2.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.868 59.0 -88.5-127.3 163.8 -0.2 -37.2 -3.2 141 144 A S - 0 0 78 -2,-0.3 2,-0.4 1,-0.0 -64,-0.3 -0.188 34.6-143.3 -70.8 160.9 -1.0 -33.9 -1.5 142 145 A L - 0 0 48 -66,-0.1 5,-0.1 -65,-0.1 -10,-0.0 -0.989 15.3-120.9-129.9 129.5 -3.4 -31.3 -2.8 143 146 A S > - 0 0 11 -2,-0.4 3,-1.7 1,-0.1 4,-0.4 -0.322 23.9-124.6 -59.6 142.3 -3.1 -27.5 -2.6 144 147 A P G >> S+ 0 0 54 0, 0.0 3,-1.6 0, 0.0 4,-0.6 0.822 108.1 73.7 -61.1 -24.1 -6.1 -26.0 -0.8 145 148 A L G >4 S+ 0 0 1 1,-0.3 3,-0.5 2,-0.2 -18,-0.3 0.860 96.0 49.3 -55.0 -31.5 -6.5 -23.9 -4.0 146 149 A F G <4 S+ 0 0 1 -3,-1.7 -18,-1.7 1,-0.2 -1,-0.3 0.540 94.9 75.8 -94.0 3.9 -7.9 -27.0 -5.7 147 150 A E G <4 S- 0 0 99 -3,-1.6 -1,-0.2 -4,-0.4 -2,-0.2 0.801 88.3-140.8 -75.0 -37.3 -10.3 -27.8 -3.0 148 151 A G << + 0 0 15 -4,-0.6 -22,-0.3 -3,-0.5 -23,-0.2 -0.253 67.9 90.3 86.2 167.9 -13.0 -25.2 -3.7 149 152 A G + 0 0 51 -24,-2.6 2,-0.3 1,-0.3 -24,-0.2 0.678 55.7 119.9 79.1 23.4 -14.9 -23.2 -1.1 150 153 A H + 0 0 59 -26,-2.4 -1,-0.3 -27,-0.2 -23,-0.1 -0.866 33.1 175.2-117.1 139.3 -12.5 -20.3 -0.8 151 154 A H + 0 0 98 -2,-0.3 -30,-0.1 -3,-0.1 -26,-0.0 -0.024 24.8 134.9-139.9 32.5 -14.1 -17.0 -1.6 152 155 A F + 0 0 13 -48,-0.1 -47,-2.1 1,-0.1 2,-0.8 0.501 48.2 89.6 -84.7 6.9 -11.7 -14.1 -1.0 153 156 A V E +c 105 0A 4 -49,-0.2 -47,-0.2 1,-0.2 3,-0.1 -0.824 42.5 175.1-107.1 105.4 -12.2 -12.1 -4.2 154 157 A L E + 0 0 7 -49,-2.0 107,-2.7 -2,-0.8 2,-0.3 0.835 69.6 6.6 -72.2 -38.2 -15.0 -9.5 -3.9 155 158 A S E -cd 106 261A 0 -50,-1.4 -48,-2.7 105,-0.2 2,-0.4 -0.992 52.1-157.9-148.5 152.4 -14.3 -7.9 -7.4 156 159 A V E -cd 107 262A 0 105,-2.5 107,-2.7 -2,-0.3 2,-0.5 -0.986 12.9-170.7-127.2 124.3 -12.3 -8.3 -10.5 157 160 A T E -cd 108 263A 0 -50,-2.9 -48,-3.0 -2,-0.4 2,-0.4 -0.954 7.2-161.7-113.2 128.8 -11.7 -5.3 -12.8 158 161 A T E -cd 109 264A 0 105,-2.7 107,-2.6 -2,-0.5 2,-0.5 -0.924 4.3-164.7-117.4 135.3 -10.2 -5.9 -16.2 159 162 A I E S-cd 110 265A 0 -50,-2.0 -48,-2.9 -2,-0.4 107,-0.2 -0.984 75.3 -19.6-125.4 111.5 -8.5 -3.2 -18.2 160 163 A A S S+ 0 0 0 105,-2.3 106,-0.1 -2,-0.5 -1,-0.1 0.811 89.9 168.9 60.5 40.4 -7.8 -3.9 -21.9 161 164 A T - 0 0 0 104,-0.5 2,-2.0 162,-0.4 3,-0.2 -0.613 41.1-132.5 -88.9 135.2 -8.1 -7.6 -21.3 162 165 A P > + 0 0 0 0, 0.0 3,-1.6 0, 0.0 161,-0.2 -0.496 39.4 162.1 -80.1 68.9 -8.2 -10.1 -24.3 163 166 A H T 3 S+ 0 0 0 -2,-2.0 88,-0.2 159,-1.1 160,-0.1 0.809 84.0 31.8 -58.6 -36.6 -11.1 -12.0 -22.9 164 167 A D T 3 S- 0 0 2 158,-0.6 -1,-0.3 1,-0.4 84,-0.2 0.122 125.7-105.8-104.7 24.4 -11.8 -13.5 -26.3 165 168 A G < - 0 0 0 -3,-1.6 -1,-0.4 157,-0.2 2,-0.4 -0.218 32.1 -89.7 83.8 176.6 -8.1 -13.4 -27.2 166 169 A T > - 0 0 0 76,-2.3 3,-1.3 152,-0.1 78,-0.3 -0.998 15.1-139.7-126.7 139.7 -6.2 -11.0 -29.6 167 170 A T G > S+ 0 0 0 -2,-0.4 3,-2.1 1,-0.3 4,-0.3 0.622 90.4 90.5 -71.7 -4.8 -5.7 -11.6 -33.3 168 171 A L G > S+ 0 0 3 149,-0.4 3,-1.9 1,-0.3 -1,-0.3 0.881 76.6 64.3 -55.3 -33.2 -2.2 -10.3 -32.8 169 172 A V G < S+ 0 0 19 -3,-1.3 -1,-0.3 1,-0.3 5,-0.2 0.692 93.7 61.5 -65.3 -21.7 -1.1 -13.9 -32.1 170 173 A N G < S+ 0 0 54 -3,-2.1 -1,-0.3 -4,-0.2 -2,-0.2 0.455 76.5 120.3 -84.6 -5.7 -2.0 -14.8 -35.7 171 174 A M S X S- 0 0 20 -3,-1.9 3,-1.6 -4,-0.3 4,-0.2 -0.307 74.1-111.8 -58.4 142.2 0.5 -12.5 -37.3 172 175 A V T 3 S+ 0 0 126 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 -0.498 110.7 20.2 -63.6 137.1 3.1 -14.0 -39.5 173 176 A D T 3> S+ 0 0 72 -2,-0.2 4,-1.9 1,-0.1 -1,-0.3 0.834 77.6 146.2 72.0 15.2 6.2 -13.5 -37.5 174 177 A F H <> + 0 0 4 -3,-1.6 4,-2.7 1,-0.2 5,-0.3 0.881 65.9 64.2 -51.9 -42.1 4.4 -13.0 -34.2 175 178 A T H > S+ 0 0 37 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.946 108.9 35.7 -51.0 -55.9 7.3 -14.7 -32.4 176 179 A D H > S+ 0 0 65 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.887 119.2 50.0 -68.9 -40.0 9.9 -12.0 -33.3 177 180 A R H X S+ 0 0 85 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.846 108.0 54.5 -63.4 -39.4 7.4 -9.1 -33.1 178 181 A F H X S+ 0 0 4 -4,-2.7 4,-1.7 2,-0.2 -2,-0.2 0.939 111.7 42.3 -66.2 -40.9 6.2 -10.2 -29.7 179 182 A F H X S+ 0 0 0 -4,-1.8 4,-2.3 -5,-0.3 -2,-0.2 0.872 111.2 56.7 -77.2 -23.0 9.7 -10.3 -28.2 180 183 A D H X S+ 0 0 50 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.882 104.1 54.1 -71.4 -31.0 10.4 -7.0 -30.0 181 184 A L H X S+ 0 0 5 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.909 106.3 51.6 -64.7 -39.8 7.4 -5.6 -28.1 182 185 A Q H X S+ 0 0 1 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.920 108.9 50.6 -60.6 -46.6 9.0 -6.8 -24.9 183 186 A K H X S+ 0 0 31 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.898 107.3 53.9 -57.5 -38.0 12.2 -5.0 -25.9 184 187 A A H X S+ 0 0 28 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.886 108.4 49.5 -67.0 -35.7 10.2 -1.8 -26.6 185 188 A V H X S+ 0 0 5 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.951 109.4 51.3 -67.2 -43.4 8.7 -2.0 -23.1 186 189 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.8 1,-0.2 3,-0.6 0.919 109.9 51.0 -52.6 -47.9 12.2 -2.5 -21.6 187 190 A E H ><5S+ 0 0 122 -4,-2.4 3,-2.1 1,-0.3 -1,-0.2 0.865 102.1 58.3 -65.1 -32.0 13.3 0.6 -23.6 188 191 A A H 3<5S+ 0 0 42 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.825 107.4 49.9 -63.8 -28.2 10.4 2.7 -22.2 189 192 A A T <<5S- 0 0 9 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.261 124.0-109.2 -88.5 7.4 11.9 1.8 -18.8 190 193 A A T < 5S+ 0 0 89 -3,-2.1 2,-0.5 1,-0.2 -3,-0.2 0.777 77.1 136.9 60.8 32.9 15.3 3.0 -20.0 191 194 A V < - 0 0 1 -5,-2.8 -1,-0.2 -6,-0.2 2,-0.2 -0.928 46.2-142.8-109.9 122.9 16.5 -0.6 -20.0 192 195 A A - 0 0 31 -2,-0.5 3,-0.4 -3,-0.1 27,-0.3 -0.623 6.9-146.9 -86.0 150.9 18.5 -1.7 -23.1 193 196 A S S S+ 0 0 13 -2,-0.2 27,-2.9 1,-0.2 28,-0.3 0.574 96.0 52.4 -96.4 -3.9 18.2 -5.1 -24.7 194 197 A N S S+ 0 0 114 25,-0.2 -1,-0.2 24,-0.1 24,-0.1 0.236 85.4 103.8-111.9 13.6 21.9 -5.4 -25.7 195 198 A V S S- 0 0 52 -3,-0.4 2,-1.8 22,-0.1 24,-0.4 -0.774 72.5-129.4-101.1 135.9 23.4 -4.6 -22.3 196 199 A P - 0 0 83 0, 0.0 22,-0.2 0, 0.0 21,-0.1 -0.455 33.2-168.7 -83.9 67.9 24.9 -7.4 -20.2 197 200 A Y - 0 0 39 -2,-1.8 19,-2.1 20,-0.2 20,-0.3 -0.308 16.4-169.5 -58.5 132.0 23.1 -6.6 -17.0 198 201 A T S S+ 0 0 116 17,-0.3 -1,-0.2 18,-0.2 2,-0.1 0.756 70.1 74.6 -93.6 -28.7 24.5 -8.4 -14.0 199 202 A S S S- 0 0 58 1,-0.1 17,-0.2 16,-0.1 3,-0.2 -0.374 96.7-111.4 -74.0 163.0 21.6 -7.4 -11.7 200 203 A Q + 0 0 95 1,-0.2 2,-3.2 -2,-0.1 -1,-0.1 0.898 46.5 169.1 -70.9 -39.8 18.3 -9.2 -12.3 201 204 A V S S+ 0 0 11 -181,-0.1 -179,-2.9 2,-0.1 2,-0.3 -0.266 72.3 17.2 66.2 -60.5 16.4 -6.1 -13.7 202 205 A Y S S- 0 0 3 -2,-3.2 2,-0.5 -181,-0.2 -185,-0.1 -0.863 74.7-158.1-150.8 92.5 13.4 -8.1 -15.0 203 206 A D - 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