==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-MAY-10 3N13 . COMPND 2 MOLECULE: CHITINASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR Y.-C.HSIEH,Y.-J.WU,W.-G.WU,Y.-K.LI,C.-J.CHEN . 326 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12627.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 235 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 14.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 27 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 0 0 1 1 0 0 0 1 0 3 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 3 3 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 . 2 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 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 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 31 A L 0 0 89 0, 0.0 69,-0.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 131.5 -4.0 -3.5 25.6 2 32 A G - 0 0 42 1,-0.1 3,-0.2 2,-0.1 28,-0.0 -0.060 360.0-123.2 -65.5 166.9 -1.3 -2.4 23.2 3 33 A S S S+ 0 0 88 1,-0.3 2,-0.4 2,-0.0 -1,-0.1 0.612 102.9 39.5 -90.9 -16.3 -1.9 -0.5 19.9 4 34 A K S S- 0 0 29 2,-0.0 2,-0.3 295,-0.0 -1,-0.3 -0.912 84.6-173.9-133.7 108.0 -0.2 -3.1 17.7 5 35 A L E -a 299 0A 1 293,-3.1 295,-2.1 -2,-0.4 2,-0.5 -0.687 29.2-152.2-109.1 152.0 -0.9 -6.6 18.7 6 36 A L E -a 300 0A 0 -2,-0.3 24,-2.4 293,-0.2 25,-1.6 -0.994 21.9-168.3-113.7 118.3 0.1 -10.2 17.9 7 37 A V E -ab 301 31A 0 293,-2.6 295,-2.4 -2,-0.5 2,-0.5 -0.938 6.9-170.1-109.2 122.8 -2.8 -12.5 18.7 8 38 A G E -ab 302 32A 0 23,-2.8 25,-2.7 -2,-0.5 2,-0.2 -0.945 20.5-132.1-124.5 128.2 -2.0 -16.2 18.7 9 39 A Y E - b 0 33A 8 293,-2.3 296,-3.2 -2,-0.5 297,-0.6 -0.544 22.3-151.7 -71.0 140.2 -4.1 -19.3 18.9 10 40 A W E - b 0 34A 0 23,-2.8 25,-2.7 -2,-0.2 2,-0.6 -0.966 14.5-125.8-120.3 120.3 -2.9 -21.8 21.4 11 41 A H E - b 0 35A 0 -2,-0.5 2,-0.7 23,-0.2 9,-0.3 -0.536 14.5-167.0 -73.4 115.1 -3.7 -25.5 20.9 12 42 A N S S+ 0 0 23 23,-2.7 2,-0.3 -2,-0.6 -1,-0.1 -0.238 79.2 42.7 -86.1 47.0 -5.4 -27.2 23.9 13 43 A F S S- 0 0 58 -2,-0.7 2,-0.6 5,-0.2 -2,-0.1 -0.954 89.7-103.7-176.6 164.1 -4.5 -30.4 22.1 14 44 A D + 0 0 97 -2,-0.3 5,-0.1 1,-0.1 -2,-0.0 -0.935 33.4 166.2-112.1 108.6 -1.7 -32.1 20.2 15 45 A N S S- 0 0 77 -2,-0.6 -1,-0.1 3,-0.3 4,-0.0 0.159 79.0 -74.5-101.3 18.6 -2.3 -32.2 16.4 16 46 A G S S+ 0 0 67 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 0.156 125.4 86.6 108.1 -16.6 1.3 -33.2 15.7 17 47 A T S S- 0 0 9 1,-0.2 -3,-0.1 0, 0.0 -6,-0.0 0.493 94.1-125.4 -92.1 -5.9 2.8 -29.8 16.4 18 48 A G - 0 0 21 2,-0.0 2,-0.5 292,-0.0 -3,-0.3 -0.024 22.5 -72.4 89.7 169.1 3.1 -30.6 20.1 19 49 A I - 0 0 72 -5,-0.1 2,-0.6 -7,-0.1 -5,-0.1 -0.887 35.7-161.0-104.3 131.6 1.8 -29.0 23.3 20 50 A I - 0 0 29 -2,-0.5 5,-0.1 -9,-0.3 286,-0.1 -0.965 20.6-130.7-109.8 119.9 3.4 -25.8 24.6 21 51 A K > - 0 0 115 -2,-0.6 3,-2.2 1,-0.1 4,-0.4 -0.374 27.6-109.0 -67.6 152.3 2.8 -25.1 28.2 22 52 A L G > S+ 0 0 0 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.857 117.7 52.6 -56.1 -40.8 1.6 -21.5 28.9 23 53 A K G 3 S+ 0 0 103 1,-0.3 -1,-0.3 0, 0.0 -2,-0.1 0.608 105.5 57.4 -71.3 -9.5 4.8 -20.3 30.5 24 54 A D G < S+ 0 0 116 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.401 79.5 113.8-100.1 -0.4 6.8 -21.6 27.5 25 55 A V S < S- 0 0 17 -3,-1.4 281,-0.0 -4,-0.4 -15,-0.0 -0.494 81.8 -97.1 -70.2 139.9 4.9 -19.5 25.0 26 56 A S > - 0 0 24 -2,-0.2 3,-1.5 1,-0.2 -1,-0.1 -0.330 23.5-133.8 -58.5 134.9 7.0 -16.8 23.3 27 57 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.598 96.2 83.9 -65.8 -8.8 6.5 -13.4 25.1 28 58 A K T 3 S+ 0 0 61 2,-0.0 2,-0.4 0, 0.0 -22,-0.1 0.716 72.8 85.7 -68.6 -19.9 6.2 -11.9 21.6 29 59 A W < - 0 0 2 -3,-1.5 -22,-0.2 1,-0.1 3,-0.1 -0.698 58.5-170.2 -81.2 131.6 2.5 -12.8 21.6 30 60 A D S S+ 0 0 36 -24,-2.4 41,-2.0 -2,-0.4 2,-0.4 0.779 74.3 29.9 -89.8 -32.3 0.3 -10.2 23.3 31 61 A V E -bc 7 71A 0 -25,-1.6 -23,-2.8 39,-0.2 2,-0.6 -0.992 67.3-154.2-134.1 137.6 -2.9 -12.3 23.4 32 62 A I E -bc 8 72A 4 39,-2.7 41,-3.0 -2,-0.4 2,-1.0 -0.956 6.0-156.3-117.0 113.9 -3.3 -16.0 23.7 33 63 A N E -bc 9 73A 0 -25,-2.7 -23,-2.8 -2,-0.6 2,-0.3 -0.792 16.4-143.5 -94.0 98.7 -6.5 -17.5 22.3 34 64 A V E -bc 10 74A 0 39,-3.0 41,-2.7 -2,-1.0 2,-0.5 -0.466 25.6-116.5 -67.8 124.4 -6.9 -20.9 24.1 35 65 A S E +bc 11 75A 0 -25,-2.7 -23,-2.7 -2,-0.3 41,-0.1 -0.908 68.5 4.4-120.2 110.6 -8.4 -23.4 21.6 36 66 A F E - 0 0 30 39,-0.6 2,-0.3 -2,-0.5 -1,-0.2 0.610 30.9-175.5-147.5 160.7 -11.1 -24.4 22.2 37 67 A G E - c 0 76A 0 38,-2.9 40,-1.1 -3,-0.3 2,-0.3 -0.689 41.8-169.9 -72.7 137.6 -14.1 -24.3 24.5 38 68 A E E -J 47 0B 70 9,-2.5 9,-3.6 -2,-0.3 2,-0.3 -0.798 16.1-129.5-131.3 170.7 -16.4 -27.1 23.2 39 69 A T E -J 46 0B 14 41,-2.3 43,-0.2 -2,-0.3 7,-0.1 -0.840 9.2-150.8-120.3 158.2 -19.9 -28.5 23.6 40 70 A G > - 0 0 24 5,-0.7 3,-1.8 -2,-0.3 -1,-0.1 0.038 62.1 -43.7 -99.7-145.1 -21.4 -31.9 24.2 41 71 A G T 3 S+ 0 0 82 1,-0.3 -2,-0.0 2,-0.1 0, 0.0 0.785 131.2 58.7 -60.7 -33.0 -24.8 -33.2 23.2 42 72 A D T 3 S- 0 0 69 3,-0.1 -1,-0.3 1,-0.1 42,-0.2 0.484 92.4-143.1 -79.9 0.7 -26.8 -30.1 24.0 43 73 A R S < S+ 0 0 86 -3,-1.8 41,-3.0 1,-0.2 -2,-0.1 0.740 86.0 65.0 47.4 28.8 -24.7 -28.0 21.6 44 74 A S + 0 0 0 39,-0.2 2,-0.8 1,-0.2 -1,-0.2 0.516 69.7 86.2-148.9 -32.0 -25.0 -25.1 24.0 45 75 A T S S- 0 0 47 52,-0.1 -5,-0.7 51,-0.1 2,-0.3 -0.731 71.6-143.6 -81.8 109.6 -23.2 -25.9 27.3 46 76 A V E -J 39 0B 5 -2,-0.8 2,-0.3 47,-0.3 -7,-0.2 -0.564 19.3-170.5 -78.6 137.8 -19.6 -24.9 26.8 47 77 A E E +J 38 0B 113 -9,-3.6 -9,-2.5 -2,-0.3 2,-0.3 -0.911 9.3 179.5-126.5 151.4 -17.0 -27.0 28.4 48 78 A F + 0 0 18 -2,-0.3 -11,-0.1 -11,-0.2 -2,-0.0 -0.903 7.6 171.6-155.1 129.2 -13.2 -26.7 28.9 49 79 A S - 0 0 84 -2,-0.3 -2,-0.0 -37,-0.1 6,-0.0 -0.999 39.6-110.7-132.6 131.8 -10.6 -28.8 30.5 50 80 A P - 0 0 13 0, 0.0 -38,-0.1 0, 0.0 8,-0.0 -0.314 14.2-135.2 -67.3 144.2 -6.8 -28.0 30.1 51 81 A V S S+ 0 0 59 1,-0.1 2,-0.3 -40,-0.0 -39,-0.0 0.713 91.8 23.6 -72.2 -21.0 -4.7 -30.4 28.1 52 82 A Y S S+ 0 0 33 2,-0.1 -1,-0.1 3,-0.0 6,-0.0 -0.965 104.3 27.4-138.3 157.4 -2.0 -30.3 30.8 53 83 A G S S- 0 0 44 -2,-0.3 2,-0.1 4,-0.1 -1,-0.0 0.290 83.0 -74.4 83.0 153.2 -2.0 -29.4 34.5 54 84 A T > - 0 0 87 1,-0.1 4,-2.6 4,-0.0 5,-0.3 -0.397 55.2-101.5 -67.9 164.2 -4.5 -29.6 37.3 55 85 A D H > S+ 0 0 65 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.917 125.6 51.1 -54.9 -43.7 -7.2 -26.9 37.1 56 86 A A H > S+ 0 0 66 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.907 110.5 47.1 -61.2 -44.2 -5.3 -25.0 39.8 57 87 A D H > S+ 0 0 95 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.911 113.5 47.8 -66.3 -41.9 -1.9 -25.2 38.0 58 88 A F H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.939 112.6 49.3 -63.5 -45.9 -3.5 -24.1 34.7 59 89 A K H X S+ 0 0 89 -4,-2.8 4,-2.5 -5,-0.3 -2,-0.2 0.900 110.3 52.2 -57.8 -41.1 -5.2 -21.3 36.4 60 90 A S H X S+ 0 0 59 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.889 107.3 51.3 -63.8 -40.6 -1.9 -20.3 38.0 61 91 A D H X S+ 0 0 19 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.903 110.0 50.1 -61.8 -41.9 -0.2 -20.3 34.6 62 92 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.954 109.6 50.8 -60.4 -49.4 -2.9 -18.0 33.3 63 93 A S H X S+ 0 0 48 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.860 108.5 53.0 -56.2 -38.5 -2.4 -15.7 36.3 64 94 A Y H X S+ 0 0 107 -4,-2.0 4,-0.9 2,-0.2 -1,-0.2 0.944 109.8 46.6 -63.9 -48.5 1.3 -15.6 35.6 65 95 A L H ><>S+ 0 0 16 -4,-2.3 5,-2.2 1,-0.2 3,-0.9 0.906 111.4 52.4 -60.4 -41.3 0.9 -14.6 32.0 66 96 A K H ><5S+ 0 0 74 -4,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.868 103.7 57.3 -62.8 -35.6 -1.6 -11.9 33.1 67 97 A S H 3<5S+ 0 0 82 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.729 103.9 54.1 -65.6 -21.7 0.9 -10.6 35.6 68 98 A K T <<5S- 0 0 121 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.315 127.5 -99.0 -95.2 4.9 3.3 -10.1 32.7 69 99 A G T < 5S+ 0 0 55 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.413 80.2 134.3 94.1 -0.1 0.7 -8.0 30.8 70 100 A K < - 0 0 42 -5,-2.2 2,-0.4 -6,-0.2 -1,-0.3 -0.419 48.9-135.1 -79.9 157.2 -0.5 -10.8 28.5 71 101 A K E -c 31 0A 43 -41,-2.0 -39,-2.7 -2,-0.1 2,-0.5 -0.933 10.6-158.7-110.1 137.3 -4.2 -11.5 27.8 72 102 A V E -c 32 0A 0 -2,-0.4 36,-3.1 -41,-0.2 37,-0.6 -0.956 15.8-172.6-119.7 114.9 -5.5 -15.1 27.9 73 103 A V E -cd 33 109A 0 -41,-3.0 -39,-3.0 -2,-0.5 2,-0.6 -0.817 23.1-130.4-113.8 138.6 -8.7 -15.5 25.9 74 104 A L E -cd 34 110A 0 35,-2.3 37,-2.6 -2,-0.4 2,-0.5 -0.804 24.5-152.4 -87.2 120.4 -11.1 -18.5 25.7 75 105 A S E -cd 35 111A 0 -41,-2.7 -38,-2.9 -2,-0.6 -39,-0.6 -0.815 0.8-153.0 -95.3 131.5 -11.8 -19.3 22.0 76 106 A I E +cd 37 112A 0 35,-3.2 37,-2.5 -2,-0.5 2,-0.3 -0.907 57.2 54.0-105.3 116.5 -15.2 -21.0 21.2 77 107 A G E + d 0 113A 0 -40,-1.1 3,-0.3 -2,-0.6 37,-0.2 -0.987 38.4 120.3 159.6-152.8 -15.0 -23.0 18.0 78 108 A G S > S- 0 0 37 35,-0.7 3,-2.4 -2,-0.3 37,-0.1 -0.066 89.8 -51.4 74.1 173.3 -13.1 -25.7 16.2 79 109 A Q T 3 S+ 0 0 176 1,-0.3 -1,-0.2 2,-0.1 3,-0.2 0.785 144.7 42.2 -54.3 -30.8 -14.7 -29.0 15.0 80 110 A N T 3 S+ 0 0 70 -3,-0.3 -41,-2.3 1,-0.2 2,-0.3 0.364 88.7 91.6 -97.2 2.6 -16.1 -29.6 18.5 81 111 A G < + 0 0 3 -3,-2.4 2,-0.8 -43,-0.2 35,-0.3 -0.209 52.3 154.9 -88.5 41.4 -17.2 -25.9 19.1 82 112 A V + 0 0 39 -2,-0.3 2,-0.5 -43,-0.2 -5,-0.1 -0.624 17.3 178.3 -71.5 109.8 -20.6 -26.7 17.7 83 113 A V + 0 0 0 -2,-0.8 2,-0.5 33,-0.1 -39,-0.2 -0.957 8.4 177.2-121.3 116.5 -22.9 -24.1 19.2 84 114 A L - 0 0 67 -41,-3.0 3,-0.1 -2,-0.5 33,-0.1 -0.978 8.1-179.4-120.8 125.8 -26.6 -23.9 18.4 85 115 A L + 0 0 0 -2,-0.5 52,-0.3 1,-0.1 53,-0.1 -0.631 18.2 154.4-122.1 69.8 -28.8 -21.4 20.1 86 116 A P + 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.708 69.1 12.2 -73.6 -18.5 -32.3 -22.0 18.6 87 117 A D S > S- 0 0 79 -3,-0.1 4,-2.3 46,-0.1 3,-0.2 -0.906 85.9 -92.0-149.7 175.5 -34.1 -20.6 21.7 88 118 A N H > S+ 0 0 102 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.826 119.5 59.5 -63.0 -33.0 -33.6 -18.6 24.9 89 119 A A H > S+ 0 0 53 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.931 109.2 43.3 -62.3 -45.3 -33.1 -21.8 26.9 90 120 A A H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.914 111.6 54.9 -65.6 -43.7 -30.1 -22.7 24.8 91 121 A K H X S+ 0 0 33 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.902 107.9 49.6 -53.8 -44.9 -28.9 -19.1 24.9 92 122 A D H X S+ 0 0 78 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.873 107.6 52.4 -67.8 -38.1 -28.9 -19.2 28.7 93 123 A R H X S+ 0 0 99 -4,-1.8 4,-2.4 2,-0.2 -47,-0.3 0.905 111.6 48.5 -61.4 -40.4 -27.0 -22.4 28.9 94 124 A F H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 5,-0.2 0.943 113.4 45.8 -64.0 -50.5 -24.3 -20.9 26.7 95 125 A I H X S+ 0 0 10 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.958 116.2 45.2 -58.0 -52.5 -24.1 -17.6 28.7 96 126 A N H X S+ 0 0 90 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.897 112.9 48.9 -63.0 -42.6 -24.0 -19.4 32.1 97 127 A S H X S+ 0 0 13 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.899 112.8 48.4 -64.2 -41.3 -21.4 -22.1 31.0 98 128 A I H X S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.2 -2,-0.2 0.920 111.7 48.5 -66.6 -44.5 -19.1 -19.4 29.5 99 129 A Q H X S+ 0 0 21 -4,-2.5 4,-2.8 -5,-0.2 5,-0.2 0.927 109.8 53.2 -60.3 -43.5 -19.3 -17.2 32.6 100 130 A S H X S+ 0 0 76 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.904 111.5 46.0 -56.3 -43.3 -18.6 -20.2 34.8 101 131 A L H X S+ 0 0 17 -4,-2.0 4,-2.4 2,-0.2 5,-0.4 0.898 111.6 50.1 -69.7 -42.1 -15.5 -21.0 32.8 102 132 A I H X>S+ 0 0 8 -4,-2.7 4,-2.2 1,-0.2 5,-0.6 0.951 114.8 45.5 -57.3 -47.5 -14.3 -17.4 32.8 103 133 A D H <5S+ 0 0 99 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.878 113.6 50.8 -62.6 -39.9 -14.8 -17.3 36.5 104 134 A K H <5S+ 0 0 96 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.921 125.6 20.4 -68.8 -47.0 -13.1 -20.7 37.0 105 135 A Y H <5S- 0 0 3 -4,-2.4 -2,-0.2 -5,-0.1 -1,-0.2 0.580 100.4-120.0-102.3 -12.8 -9.8 -20.1 35.0 106 136 A G T <5 - 0 0 16 -4,-2.2 -34,-0.2 -5,-0.4 -3,-0.2 0.808 40.0-175.2 77.0 30.7 -9.7 -16.3 35.0 107 137 A F < - 0 0 9 -5,-0.6 -34,-0.2 -6,-0.4 -1,-0.2 -0.299 25.8-138.2 -55.2 145.7 -9.8 -15.8 31.2 108 138 A D S S- 0 0 35 -36,-3.1 46,-2.3 1,-0.1 2,-0.3 0.508 71.8 -36.7 -81.7 -12.6 -9.4 -12.2 30.1 109 139 A G E -de 73 154A 0 -37,-0.6 -35,-2.3 44,-0.2 2,-0.3 -0.981 63.2 -90.8 174.2-174.8 -12.0 -12.5 27.4 110 140 A I E -de 74 155A 1 44,-2.0 46,-2.1 -2,-0.3 2,-0.5 -0.960 18.1-150.2-130.3 151.3 -13.7 -14.7 24.8 111 141 A D E -de 75 156A 0 -37,-2.6 -35,-3.2 -2,-0.3 2,-0.8 -0.985 12.9-146.1-121.1 125.0 -13.1 -15.2 21.1 112 142 A I E +de 76 157A 0 44,-2.6 46,-2.4 -2,-0.5 -35,-0.1 -0.830 37.0 148.5 -97.7 108.8 -16.0 -16.2 18.9 113 143 A A E +d 77 0A 18 -37,-2.5 -35,-0.7 -2,-0.8 2,-0.4 -0.128 30.8 125.8-128.6 32.9 -14.8 -18.5 16.1 114 144 A L + 0 0 3 -37,-0.2 -37,-0.1 1,-0.1 -32,-0.1 -0.800 26.2 168.8-102.4 136.9 -18.0 -20.6 15.7 115 145 A E > + 0 0 34 -2,-0.4 3,-2.1 -37,-0.1 -1,-0.1 0.409 37.2 125.6-118.1 -5.4 -19.8 -21.1 12.4 116 146 A S T 3 S- 0 0 27 -35,-0.3 3,-0.1 1,-0.3 -33,-0.1 -0.324 89.4 -1.3 -57.1 126.0 -22.2 -23.8 13.4 117 147 A G T 3 S+ 0 0 23 1,-0.2 2,-1.6 -33,-0.1 -1,-0.3 0.466 90.9 142.6 72.7 1.0 -25.7 -22.8 12.5 118 148 A I < + 0 0 0 -3,-2.1 2,-0.3 16,-0.1 -1,-0.2 -0.590 24.7 126.8 -81.5 89.5 -24.5 -19.4 11.3 119 149 A Y - 0 0 116 -2,-1.6 2,-0.7 -3,-0.1 16,-0.2 -0.993 60.6-124.3-141.7 137.9 -26.9 -18.9 8.3 120 150 A L B -K 173 0C 7 53,-2.5 53,-1.7 -2,-0.3 55,-0.1 -0.759 35.0-137.9 -78.3 117.2 -29.1 -16.0 7.4 121 151 A N > - 0 0 91 -2,-0.7 3,-2.0 1,-0.2 11,-0.1 -0.234 36.4 -76.0 -66.4 163.7 -32.6 -17.5 7.0 122 152 A G T 3 S+ 0 0 61 1,-0.2 -1,-0.2 50,-0.1 3,-0.1 -0.351 124.1 25.5 -53.8 144.7 -34.8 -16.4 4.2 123 153 A N T 3 S+ 0 0 156 1,-0.2 2,-1.5 -3,-0.1 -1,-0.2 0.247 85.6 118.4 81.1 -12.8 -36.2 -13.0 5.0 124 154 A D < + 0 0 3 -3,-2.0 -1,-0.2 1,-0.2 3,-0.0 -0.662 32.2 140.8 -85.8 86.5 -33.3 -12.0 7.3 125 155 A T + 0 0 100 -2,-1.5 2,-0.6 4,-0.2 -1,-0.2 0.505 39.1 75.7-114.1 -9.4 -32.3 -9.1 5.1 126 156 A N > - 0 0 64 3,-0.3 3,-1.6 -3,-0.2 -1,-0.1 -0.914 54.3-162.4-116.0 110.4 -31.2 -6.3 7.5 127 157 A F T 3 S+ 0 0 0 -2,-0.6 57,-0.2 1,-0.3 -1,-0.1 0.732 93.4 56.0 -65.3 -19.0 -27.8 -6.5 9.2 128 158 A K T 3 S+ 0 0 100 1,-0.2 -1,-0.3 55,-0.1 -2,-0.0 0.650 119.5 30.7 -83.1 -14.8 -28.9 -3.9 11.7 129 159 A N S < S- 0 0 109 -3,-1.6 -3,-0.3 0, 0.0 -1,-0.2 -0.530 82.0-169.4-144.8 71.9 -31.9 -5.9 12.7 130 160 A P - 0 0 28 0, 0.0 -3,-0.1 0, 0.0 -6,-0.1 -0.198 12.6-173.5 -64.3 154.2 -31.3 -9.7 12.4 131 161 A T + 0 0 87 -10,-0.1 -7,-0.1 5,-0.0 -11,-0.0 0.476 49.6 106.6-125.4 -13.8 -34.2 -12.2 12.6 132 162 A T >> - 0 0 5 1,-0.1 4,-2.9 -11,-0.1 3,-0.6 -0.595 68.0-136.7 -73.0 125.9 -32.5 -15.6 12.5 133 163 A P H 3> S+ 0 0 57 0, 0.0 4,-3.3 0, 0.0 5,-0.4 0.880 101.2 54.2 -53.9 -45.0 -32.5 -17.1 16.0 134 164 A Q H 3> S+ 0 0 12 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.907 115.9 40.3 -53.0 -43.7 -28.9 -18.3 16.0 135 165 A I H <> S+ 0 0 0 -3,-0.6 4,-2.3 -16,-0.2 5,-0.2 0.938 117.1 46.3 -74.9 -47.7 -27.8 -14.8 15.1 136 166 A V H X S+ 0 0 56 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.922 116.8 45.7 -59.6 -44.5 -30.1 -12.9 17.4 137 167 A N H X S+ 0 0 14 -4,-3.3 4,-2.7 -5,-0.3 -1,-0.2 0.868 110.3 52.1 -72.5 -36.1 -29.3 -15.2 20.3 138 168 A L H X S+ 0 0 0 -4,-1.9 4,-2.7 -5,-0.4 5,-0.2 0.930 111.1 48.4 -63.6 -44.8 -25.6 -15.2 19.7 139 169 A I H X S+ 0 0 17 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.950 112.2 49.2 -57.4 -50.3 -25.6 -11.4 19.7 140 170 A S H X S+ 0 0 36 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.915 112.3 47.8 -57.2 -46.0 -27.7 -11.4 22.9 141 171 A A H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 5,-0.2 0.925 111.3 49.7 -62.5 -45.3 -25.4 -13.8 24.6 142 172 A I H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.924 112.9 47.3 -62.0 -43.2 -22.2 -12.0 23.7 143 173 A R H X S+ 0 0 70 -4,-2.6 4,-2.9 -5,-0.2 -1,-0.2 0.933 112.5 49.8 -62.4 -45.7 -23.6 -8.7 24.9 144 174 A T H X S+ 0 0 56 -4,-2.6 4,-1.2 -5,-0.2 -2,-0.2 0.930 113.7 45.1 -58.1 -48.3 -24.8 -10.3 28.2 145 175 A I H X S+ 0 0 0 -4,-2.9 4,-0.6 2,-0.2 3,-0.3 0.923 113.6 50.0 -62.6 -44.9 -21.4 -11.9 28.8 146 176 A S H >X S+ 0 0 7 -4,-2.8 4,-2.3 1,-0.3 3,-1.4 0.925 109.1 51.7 -59.9 -47.5 -19.6 -8.6 27.9 147 177 A D H 3< S+ 0 0 102 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.778 102.3 62.8 -58.6 -29.4 -21.8 -6.7 30.2 148 178 A H H 3< S+ 0 0 100 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.716 118.2 23.9 -68.9 -21.9 -20.9 -9.2 33.0 149 179 A Y H << S- 0 0 63 -3,-1.4 3,-0.4 -4,-0.6 -2,-0.2 0.559 102.7-137.6-123.7 -14.5 -17.3 -8.3 32.9 150 180 A G >< - 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0 0 77 -6,-1.6 -1,-0.2 12,-0.1 -2,-0.2 -0.865 40.0-145.1 -97.2 112.1 2.7 3.8 1.6 281 311 A P - 0 0 88 0, 0.0 6,-0.1 0, 0.0 -9,-0.0 -0.205 15.2-157.8 -77.5 170.0 2.0 1.8 -1.5 282 312 A F - 0 0 55 -10,-0.0 -10,-0.1 2,-0.0 -67,-0.0 0.120 57.7 -86.5-134.1 17.5 4.1 -1.1 -3.0 283 313 A G S S+ 0 0 80 1,-0.2 2,-0.0 3,-0.1 0, 0.0 0.577 80.5 145.4 86.2 10.3 3.1 -1.1 -6.7 284 314 A G - 0 0 31 2,-0.1 -1,-0.2 1,-0.1 -2,-0.0 -0.222 58.9-118.4 -75.1 170.9 0.1 -3.4 -6.1 285 315 A K S S+ 0 0 181 2,-0.0 2,-0.3 -2,-0.0 -1,-0.1 0.760 86.6 88.9 -80.3 -27.4 -3.2 -3.2 -8.1 286 316 A Y - 0 0 5 1,-0.0 2,-0.6 -78,-0.0 -2,-0.1 -0.571 66.0-147.3 -83.6 135.0 -5.4 -2.4 -5.1 287 317 A K - 0 0 96 -2,-0.3 4,-0.1 -6,-0.1 -2,-0.0 -0.884 18.6-126.4-102.1 119.3 -6.0 1.2 -4.0 288 318 A L - 0 0 15 -2,-0.6 -68,-0.1 1,-0.1 5,-0.0 -0.318 14.6-128.0 -63.6 142.1 -6.4 1.8 -0.3 289 319 A S S S+ 0 0 40 1,-0.1 2,-0.5 2,-0.0 -1,-0.1 0.692 95.6 56.6 -64.8 -22.9 -9.6 3.8 0.6 290 320 A N S > S- 0 0 60 1,-0.1 3,-1.3 -14,-0.1 -2,-0.1 -0.970 78.4-141.1-116.8 128.6 -7.6 6.3 2.6 291 321 A Q T 3 S+ 0 0 174 -2,-0.5 -1,-0.1 1,-0.3 -3,-0.1 0.846 99.0 26.5 -49.7 -45.7 -4.8 8.3 1.0 292 322 A S T 3 S- 0 0 86 1,-0.3 -1,-0.3 -12,-0.1 -12,-0.1 -0.042 113.3-107.2-122.5 28.5 -2.4 8.2 4.0 293 323 A G < - 0 0 4 -3,-1.3 -1,-0.3 -14,-0.1 -16,-0.2 -0.050 27.6 -77.1 90.2 179.4 -3.4 5.0 5.8 294 324 A Y > - 0 0 27 -18,-2.8 3,-2.2 -19,-0.1 -1,-0.1 -0.812 39.8-174.5-124.3 83.6 -5.2 3.8 8.9 295 325 A P T 3 S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 -18,-0.1 0.754 79.0 58.0 -56.6 -28.5 -2.6 4.3 11.7 296 326 A A T 3 + 0 0 45 -292,-0.0 -49,-0.2 2,-0.0 -19,-0.1 0.419 68.5 141.7 -87.9 1.2 -4.7 2.7 14.4 297 327 A F < - 0 0 0 -3,-2.2 -52,-0.2 1,-0.1 -49,-0.1 -0.196 52.1-135.8 -40.8 130.7 -5.0 -0.7 12.5 298 328 A R - 0 0 27 -51,-1.9 -293,-3.1 -54,-1.1 2,-0.3 0.710 34.7-115.0 -82.6 -26.1 -4.7 -3.1 15.4 299 329 A G E -ai 5 248A 0 -52,-0.7 -50,-1.7 -295,-0.2 2,-0.4 -0.947 40.5 -34.9 135.6-150.5 -2.3 -5.8 14.2 300 330 A L E -ai 6 249A 0 -295,-2.1 -293,-2.6 -2,-0.3 2,-0.3 -0.926 30.5-161.5-124.5 139.9 -2.1 -9.5 13.3 301 331 A M E -ai 7 250A 0 -52,-2.8 -50,-2.5 -2,-0.4 2,-0.4 -0.821 18.9-161.8-104.8 153.4 -3.7 -12.8 14.5 302 332 A S E -ai 8 251A 0 -295,-2.4 -293,-2.3 -2,-0.3 2,-0.8 -0.988 24.2-119.0-141.5 137.8 -2.2 -16.2 13.6 303 333 A W E S+ i 0 252A 43 -52,-1.4 -50,-2.7 -2,-0.4 -49,-0.4 -0.949 88.5 21.1 -92.9 104.2 -3.1 -19.8 13.5 304 334 A S > + 0 0 0 -2,-0.8 4,-2.5 -295,-0.4 -1,-0.2 0.692 26.8 179.9-157.8 176.4 -1.1 -20.5 15.5 305 335 A I H > S+ 0 0 3 -296,-3.2 4,-2.1 -3,-0.3 -295,-0.2 0.921 110.1 49.7 -55.9 -46.1 1.4 -20.2 18.4 306 336 A N H > S+ 0 0 0 -297,-0.6 4,-1.3 1,-0.2 -1,-0.2 0.910 111.7 46.2 -62.6 -45.2 2.1 -24.0 18.0 307 337 A W H > S+ 0 0 56 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.892 110.1 55.4 -63.9 -38.7 2.6 -23.8 14.3 308 338 A D H ><>S+ 0 0 1 -4,-2.5 5,-2.3 1,-0.2 3,-0.9 0.915 105.1 51.9 -60.5 -43.4 4.8 -20.7 14.7 309 339 A A H ><5S+ 0 0 33 -4,-2.1 3,-0.7 1,-0.3 -1,-0.2 0.835 109.5 50.3 -64.6 -32.0 7.1 -22.6 17.1 310 340 A K H 3<5S+ 0 0 134 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.623 106.6 57.6 -78.6 -15.2 7.5 -25.4 14.6 311 341 A N T X<5S- 0 0 41 -4,-0.9 3,-1.6 -3,-0.9 -1,-0.2 -0.172 125.2 -94.4-110.0 37.8 8.4 -22.8 11.9 312 342 A N T < 5 - 0 0 143 -3,-0.7 -3,-0.2 1,-0.3 -2,-0.1 0.809 68.9 -75.3 58.6 30.6 11.4 -21.3 13.6 313 343 A F T 3> + 0 0 55 -3,-1.6 4,-2.1 -6,-0.5 5,-0.3 0.915 68.9 42.8 -58.4 -47.6 9.0 -16.8 11.7 315 345 A F H > S+ 0 0 4 -62,-0.3 4,-2.4 2,-0.2 5,-0.4 0.965 118.1 42.6 -65.7 -53.3 5.7 -15.2 12.2 316 346 A S H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.932 118.6 44.4 -64.3 -45.4 6.2 -14.0 15.8 317 347 A N H X S+ 0 0 66 -4,-2.6 4,-1.8 2,-0.2 5,-0.2 0.939 116.4 45.6 -65.0 -47.0 9.8 -12.8 15.2 318 348 A N H X S+ 0 0 49 -4,-2.1 4,-2.0 -5,-0.4 -2,-0.2 0.937 119.3 37.9 -63.1 -48.7 9.1 -11.0 11.9 319 349 A Y H X S+ 0 0 3 -4,-2.4 4,-2.7 -5,-0.3 5,-0.2 0.820 112.8 55.0 -81.1 -28.0 5.9 -9.2 12.9 320 350 A R H X S+ 0 0 26 -4,-2.0 4,-2.8 -5,-0.4 5,-0.2 0.955 112.4 45.6 -65.5 -44.4 6.9 -8.3 16.4 321 351 A T H X S+ 0 0 78 -4,-1.8 4,-1.4 -5,-0.3 -2,-0.2 0.907 113.1 50.3 -63.4 -40.9 10.0 -6.7 15.0 322 352 A Y H < S+ 0 0 27 -4,-2.0 4,-0.5 -5,-0.2 3,-0.4 0.958 114.9 42.1 -59.7 -51.9 8.0 -4.9 12.3 323 353 A F H >< S+ 0 0 7 -4,-2.7 3,-1.4 1,-0.2 -2,-0.2 0.893 110.5 55.8 -67.2 -38.5 5.4 -3.6 14.7 324 354 A D H 3< S+ 0 0 110 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.832 102.9 59.3 -61.5 -30.3 8.1 -2.6 17.3 325 355 A G T 3< 0 0 68 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.627 360.0 360.0 -73.9 -15.4 9.7 -0.5 14.6 326 356 A L < 0 0 84 -3,-1.4 -3,-0.0 -4,-0.5 -4,-0.0 -0.390 360.0 360.0 -67.7 360.0 6.7 1.7 14.0