==== 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 3N18 . 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 . 327 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12548.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 70.3 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 . 39 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 25.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 1 0 0 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 30 A N 0 0 151 0, 0.0 2,-0.3 0, 0.0 152,-0.0 0.000 360.0 360.0 360.0 -81.7 -8.1 10.7 16.3 2 31 A L - 0 0 47 1,-0.1 69,-0.1 2,-0.0 4,-0.1 -0.600 360.0-120.9 -78.5 132.3 -8.0 7.1 15.0 3 32 A G - 0 0 37 -2,-0.3 3,-0.2 1,-0.1 -1,-0.1 -0.102 13.4-121.9 -66.3 168.3 -10.6 4.8 16.4 4 33 A S S S+ 0 0 87 1,-0.2 2,-0.4 2,-0.0 -1,-0.1 0.568 103.8 44.6 -91.4 -12.1 -9.8 1.6 18.3 5 34 A K S S- 0 0 30 2,-0.0 2,-0.3 295,-0.0 295,-0.2 -0.894 83.9-175.4-134.0 105.4 -11.7 -0.7 15.9 6 35 A L E -a 300 0A 0 293,-3.1 295,-2.2 -2,-0.4 2,-0.5 -0.694 29.8-154.8-110.9 149.7 -10.9 0.2 12.3 7 36 A L E -a 301 0A 0 -2,-0.3 24,-2.3 22,-0.2 25,-1.5 -0.990 21.2-169.7-113.6 118.2 -11.9 -0.8 8.8 8 37 A V E -ab 302 32A 0 293,-2.6 295,-2.2 -2,-0.5 2,-0.4 -0.938 6.4-171.5-110.0 125.4 -9.1 0.1 6.4 9 38 A G E -ab 303 33A 0 23,-2.7 25,-2.9 -2,-0.5 2,-0.3 -0.955 20.8-129.7-125.4 138.0 -9.9 -0.2 2.7 10 39 A Y E - b 0 34A 3 293,-2.1 296,-3.2 -2,-0.4 297,-0.6 -0.636 21.7-150.9 -80.7 137.7 -7.8 0.0 -0.5 11 40 A W E - b 0 35A 0 23,-2.9 25,-2.6 -2,-0.3 2,-0.6 -0.946 15.1-125.0-116.4 124.2 -9.1 2.4 -3.1 12 41 A H E - b 0 36A 0 -2,-0.5 2,-0.4 23,-0.2 9,-0.3 -0.550 16.7-170.0 -73.3 113.2 -8.4 1.8 -6.8 13 42 A N S S+ 0 0 22 23,-2.9 2,-0.3 -2,-0.6 -1,-0.1 -0.261 78.2 44.8 -86.8 45.8 -6.6 4.7 -8.6 14 43 A F S S- 0 0 55 -2,-0.4 2,-0.7 5,-0.2 22,-0.1 -0.955 89.7-104.1-175.8 161.7 -7.4 2.7 -11.7 15 44 A D + 0 0 107 -2,-0.3 5,-0.1 1,-0.1 -2,-0.0 -0.903 36.4 162.6-108.2 108.5 -10.1 0.7 -13.5 16 45 A N S S- 0 0 73 -2,-0.7 -1,-0.1 3,-0.3 4,-0.0 0.156 77.9 -74.7-107.6 16.9 -9.6 -3.0 -13.3 17 46 A G S S+ 0 0 55 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 0.141 124.8 85.0 111.0 -17.8 -13.2 -3.9 -14.2 18 47 A T S S- 0 0 24 1,-0.2 -3,-0.1 0, 0.0 -6,-0.0 0.478 93.7-131.6 -91.1 -4.9 -14.7 -3.0 -10.9 19 48 A G - 0 0 21 2,-0.0 2,-0.4 292,-0.0 -3,-0.3 -0.023 24.8 -59.9 83.3 174.2 -15.0 0.6 -12.0 20 49 A I - 0 0 58 -5,-0.1 2,-0.5 -3,-0.1 -7,-0.1 -0.815 37.1-161.4 -99.7 133.4 -14.0 3.9 -10.5 21 50 A I - 0 0 27 -2,-0.4 5,-0.1 -9,-0.3 2,-0.1 -0.969 22.0-130.1-111.2 118.6 -15.5 5.2 -7.2 22 51 A K > - 0 0 107 -2,-0.5 3,-2.5 1,-0.1 4,-0.4 -0.399 25.4-115.3 -62.8 142.2 -15.1 9.0 -6.7 23 52 A L G > S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.862 115.3 55.0 -50.7 -41.1 -13.6 9.7 -3.3 24 53 A K G 3 S+ 0 0 106 1,-0.3 -1,-0.3 42,-0.0 -2,-0.1 0.632 104.7 55.4 -70.4 -11.3 -16.7 11.5 -2.1 25 54 A D G < S+ 0 0 119 -3,-2.5 -1,-0.3 2,-0.1 2,-0.2 0.393 79.2 118.7 -99.8 0.4 -18.8 8.4 -3.0 26 55 A V S < S- 0 0 12 -3,-1.6 281,-0.0 -4,-0.4 -15,-0.0 -0.502 79.3 -98.7 -67.7 131.3 -16.7 6.1 -0.8 27 56 A S > - 0 0 16 -2,-0.2 3,-1.4 1,-0.2 -1,-0.1 -0.212 22.1-134.0 -52.5 134.8 -18.8 4.5 1.9 28 57 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.630 96.0 82.7 -66.5 -12.8 -18.4 6.3 5.3 29 58 A K T 3 S+ 0 0 70 2,-0.0 2,-0.4 0, 0.0 -22,-0.2 0.756 73.0 87.6 -63.3 -25.1 -18.0 2.9 6.9 30 59 A W < - 0 0 2 -3,-1.4 -22,-0.2 1,-0.2 3,-0.1 -0.650 57.8-170.7 -77.8 127.5 -14.3 3.0 6.0 31 60 A D S S+ 0 0 36 -24,-2.3 41,-2.0 -2,-0.4 2,-0.4 0.789 75.2 28.9 -85.7 -32.1 -12.1 4.7 8.6 32 61 A V E -bc 8 72A 0 -25,-1.5 -23,-2.7 39,-0.2 2,-0.5 -0.995 67.8-154.6-133.4 137.6 -9.0 4.8 6.4 33 62 A I E -bc 9 73A 2 39,-2.9 41,-3.1 -2,-0.4 2,-1.0 -0.953 5.7-156.0-115.5 116.4 -8.6 4.9 2.6 34 63 A N E -bc 10 74A 0 -25,-2.9 -23,-2.9 -2,-0.5 2,-0.3 -0.795 15.5-143.9 -93.5 100.1 -5.5 3.5 1.1 35 64 A V E -bc 11 75A 0 39,-3.1 41,-2.7 -2,-1.0 2,-0.5 -0.481 28.2-115.5 -67.8 124.2 -5.0 5.2 -2.3 36 65 A S E +bc 12 76A 0 -25,-2.6 -23,-2.9 -2,-0.3 41,-0.1 -0.933 67.1 1.8-122.8 118.2 -3.6 2.6 -4.7 37 66 A F E - 0 0 22 39,-0.6 2,-0.5 -2,-0.5 -1,-0.2 0.637 31.4-173.3-140.1 163.5 -0.9 3.0 -5.8 38 67 A G E - c 0 77A 1 38,-3.0 40,-1.5 -3,-0.3 2,-0.3 -0.780 41.8-169.1 -78.7 131.8 2.1 5.2 -5.8 39 68 A E E -J 48 0B 78 9,-2.1 9,-3.4 -2,-0.5 2,-0.3 -0.873 16.1-131.7-131.1 162.6 4.3 3.7 -8.6 40 69 A T E -J 47 0B 14 -2,-0.3 7,-0.2 7,-0.2 2,-0.1 -0.723 10.9-155.6-112.7 157.5 7.8 4.0 -10.0 41 70 A G > - 0 0 27 5,-0.7 3,-2.9 -2,-0.3 5,-0.1 -0.124 61.0 -35.3-107.1-152.0 9.3 4.3 -13.4 42 71 A G T 3 S+ 0 0 85 1,-0.3 -2,-0.1 2,-0.1 0, 0.0 0.800 134.2 50.7 -36.7 -51.8 12.7 3.4 -14.9 43 72 A D T 3 S- 0 0 70 1,-0.1 -1,-0.3 3,-0.1 42,-0.2 0.475 91.4-145.8 -76.2 -0.5 14.7 4.2 -11.8 44 73 A R S < S+ 0 0 98 -3,-2.9 41,-3.3 1,-0.2 -2,-0.1 0.713 84.8 73.4 43.5 28.8 12.5 2.1 -9.6 45 74 A S S S+ 0 0 0 39,-0.2 2,-0.7 1,-0.2 53,-0.2 0.542 71.0 78.7-139.9 -29.3 13.1 4.7 -6.8 46 75 A T S S- 0 0 41 -5,-0.1 -5,-0.7 52,-0.1 2,-0.4 -0.823 70.9-146.8 -91.3 116.9 11.2 7.8 -7.7 47 76 A V E -J 40 0B 5 -2,-0.7 2,-0.3 47,-0.3 -7,-0.2 -0.715 17.3-172.1 -88.8 131.5 7.5 7.3 -6.7 48 77 A E E -J 39 0B 123 -9,-3.4 -9,-2.1 -2,-0.4 2,-0.3 -0.828 6.5-176.8-118.8 157.4 4.9 9.1 -8.9 49 78 A F + 0 0 16 -2,-0.3 -11,-0.1 -11,-0.2 -2,-0.0 -0.902 8.5 175.0-157.5 128.7 1.2 9.5 -8.6 50 79 A S - 0 0 83 -2,-0.3 5,-0.0 -37,-0.1 -2,-0.0 -0.996 39.3-109.6-132.7 129.0 -1.5 11.1 -10.7 51 80 A P - 0 0 10 0, 0.0 -38,-0.1 0, 0.0 5,-0.0 -0.239 17.4-133.8 -59.5 142.1 -5.2 10.9 -9.7 52 81 A V S S+ 0 0 58 1,-0.1 2,-0.3 -40,-0.1 -39,-0.0 0.704 91.0 27.8 -71.2 -20.0 -7.3 8.7 -12.0 53 82 A Y S S+ 0 0 40 2,-0.1 6,-0.1 3,-0.0 -1,-0.1 -0.980 106.7 8.7-138.5 153.2 -9.9 11.4 -12.1 54 83 A G S S- 0 0 48 -2,-0.3 2,-0.1 4,-0.1 3,-0.0 0.122 88.0 -56.9 75.8 172.3 -9.9 15.2 -11.9 55 84 A T > - 0 0 80 1,-0.1 4,-2.4 -5,-0.0 5,-0.2 -0.395 55.9-101.9 -78.9 166.9 -7.2 17.8 -11.7 56 85 A D H > S+ 0 0 65 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.910 126.9 50.4 -55.0 -43.5 -4.5 17.6 -9.1 57 86 A A H > S+ 0 0 71 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.898 108.0 52.4 -61.8 -42.3 -6.4 20.4 -7.2 58 87 A D H > S+ 0 0 81 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.937 111.3 46.3 -57.9 -48.5 -9.7 18.5 -7.5 59 88 A F H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.923 111.1 50.7 -64.9 -45.8 -8.2 15.4 -6.0 60 89 A K H X S+ 0 0 97 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.889 110.1 52.9 -57.2 -38.5 -6.5 17.2 -3.2 61 90 A S H X S+ 0 0 65 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.894 107.2 49.6 -65.3 -42.0 -9.8 18.9 -2.5 62 91 A D H X S+ 0 0 22 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.882 111.1 50.3 -64.7 -38.8 -11.7 15.5 -2.3 63 92 A I H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.929 108.3 51.9 -63.4 -45.7 -9.0 14.3 0.1 64 93 A S H X S+ 0 0 55 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.875 109.0 52.6 -57.9 -37.4 -9.4 17.4 2.3 65 94 A Y H X S+ 0 0 92 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.949 109.4 46.7 -63.2 -50.9 -13.1 16.7 2.3 66 95 A L H ><>S+ 0 0 11 -4,-2.4 5,-1.9 1,-0.2 3,-0.9 0.918 111.5 52.7 -56.6 -44.0 -12.7 13.1 3.5 67 96 A K H ><5S+ 0 0 70 -4,-2.8 3,-1.6 1,-0.3 -1,-0.2 0.851 103.3 57.2 -62.6 -34.4 -10.2 14.4 6.1 68 97 A S H 3<5S+ 0 0 90 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.752 101.7 57.1 -67.7 -23.5 -12.8 16.9 7.3 69 98 A K T <<5S- 0 0 123 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.298 126.8-100.7 -88.6 8.2 -15.2 14.0 7.9 70 99 A G T < 5S+ 0 0 54 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.385 81.3 134.0 89.8 -3.2 -12.6 12.4 10.3 71 100 A K < - 0 0 43 -5,-1.9 2,-0.4 -6,-0.2 -1,-0.3 -0.410 50.6-132.9 -78.6 154.8 -11.4 9.9 7.6 72 101 A K E -c 32 0A 28 -41,-2.0 -39,-2.9 -2,-0.1 2,-0.6 -0.913 11.4-157.6-108.1 135.7 -7.7 9.2 7.0 73 102 A V E -c 33 0A 0 -2,-0.4 36,-3.4 -41,-0.2 37,-0.6 -0.953 16.0-174.1-116.3 116.6 -6.4 9.1 3.4 74 103 A V E -cd 34 110A 0 -41,-3.1 -39,-3.1 -2,-0.6 2,-0.7 -0.833 23.5-129.6-115.2 142.7 -3.2 7.2 3.0 75 104 A L E -cd 35 111A 0 35,-2.3 37,-2.5 -2,-0.3 2,-0.5 -0.827 23.7-150.2 -92.0 116.8 -0.9 6.7 -0.0 76 105 A S E -cd 36 112A 0 -41,-2.7 -38,-3.0 -2,-0.7 -39,-0.6 -0.758 2.6-150.3 -91.5 128.8 -0.1 3.1 -0.7 77 106 A I E -cd 38 113A 2 35,-3.2 37,-2.6 -2,-0.5 2,-0.3 -0.875 54.5 -8.1-101.5 120.1 3.2 2.2 -2.2 78 107 A G E + d 0 114A 1 -40,-1.5 5,-0.2 -2,-0.6 37,-0.2 -0.960 50.4 168.0 151.7-142.5 3.2 -0.9 -4.4 79 108 A G > - 0 0 4 35,-0.6 3,-3.3 -2,-0.3 37,-0.3 0.393 60.2 -39.3-118.9-111.7 1.6 -3.2 -5.1 80 109 A Q T 3 S+ 0 0 180 1,-0.3 35,-0.0 -2,-0.1 -2,-0.0 0.801 140.7 29.4 -38.5 -43.2 1.2 -6.1 -7.6 81 110 A N T 3 S+ 0 0 108 2,-0.0 2,-0.4 0, 0.0 -1,-0.3 0.042 107.6 92.2-112.2 23.6 2.5 -3.8 -10.3 82 111 A G < - 0 0 1 -3,-3.3 34,-0.4 32,-0.2 2,-0.3 -0.915 48.5-178.3-117.5 146.4 4.7 -1.5 -8.2 83 112 A V - 0 0 30 -2,-0.4 2,-0.5 -5,-0.2 -43,-0.1 -0.966 9.4-172.6-148.5 127.7 8.4 -1.9 -7.4 84 113 A V - 0 0 1 33,-0.4 2,-0.5 -2,-0.3 -39,-0.2 -0.986 6.9-173.7-120.7 124.8 10.8 0.1 -5.3 85 114 A L + 0 0 70 -41,-3.3 3,-0.2 -2,-0.5 10,-0.1 -0.972 8.9 177.0-122.2 118.3 14.5 -0.8 -5.3 86 115 A L + 0 0 0 -2,-0.5 52,-0.3 1,-0.1 53,-0.1 -0.626 16.4 154.5-119.2 71.1 16.8 1.0 -2.9 87 116 A P + 0 0 87 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.722 69.9 8.8 -71.3 -21.0 20.3 -0.6 -3.6 88 117 A D S > S- 0 0 83 -3,-0.2 4,-2.4 46,-0.1 3,-0.3 -0.918 85.6 -89.4-152.0 175.9 22.1 2.5 -2.3 89 118 A N H > S+ 0 0 87 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.825 119.4 59.0 -61.8 -33.9 21.8 5.9 -0.6 90 119 A A H > S+ 0 0 50 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.922 109.6 43.5 -61.5 -44.3 21.2 7.7 -3.9 91 120 A A H > S+ 0 0 1 -3,-0.3 4,-2.3 1,-0.2 -2,-0.2 0.919 111.6 54.5 -66.0 -44.2 18.1 5.6 -4.6 92 121 A K H X S+ 0 0 25 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.898 107.8 50.3 -56.5 -42.0 17.0 5.9 -1.0 93 122 A D H X S+ 0 0 70 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.897 108.7 50.5 -65.9 -41.3 17.1 9.7 -1.2 94 123 A R H X S+ 0 0 100 -4,-1.8 4,-2.4 2,-0.2 -47,-0.3 0.898 112.2 49.6 -61.6 -40.2 15.1 9.8 -4.5 95 124 A F H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -48,-0.2 0.952 112.6 45.6 -62.4 -52.5 12.5 7.6 -2.8 96 125 A I H X S+ 0 0 11 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.934 115.7 46.1 -57.2 -49.9 12.3 9.8 0.3 97 126 A N H X S+ 0 0 103 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.912 112.7 49.1 -62.2 -45.0 12.1 13.1 -1.6 98 127 A S H X S+ 0 0 15 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.905 113.1 47.3 -63.0 -42.9 9.5 11.8 -4.1 99 128 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.940 112.0 48.9 -64.1 -48.4 7.2 10.4 -1.3 100 129 A Q H X S+ 0 0 26 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.896 109.1 54.1 -59.5 -40.7 7.5 13.6 0.7 101 130 A S H X S+ 0 0 72 -4,-2.3 4,-3.0 -5,-0.2 -1,-0.2 0.938 110.5 46.0 -57.5 -47.5 6.6 15.7 -2.3 102 131 A L H X S+ 0 0 12 -4,-2.0 4,-2.4 2,-0.2 5,-0.4 0.911 110.1 52.7 -64.4 -44.3 3.5 13.6 -2.9 103 132 A I H X>S+ 0 0 4 -4,-2.6 4,-2.2 1,-0.2 5,-0.8 0.937 115.0 42.2 -57.6 -47.5 2.4 13.8 0.7 104 133 A D H <5S+ 0 0 91 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.937 112.5 54.2 -63.3 -47.2 2.7 17.6 0.6 105 134 A K H <5S+ 0 0 88 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.871 125.3 20.6 -58.9 -41.3 1.1 17.9 -2.8 106 135 A Y H <5S- 0 0 1 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.567 101.9-118.3-108.3 -12.7 -2.1 16.0 -2.0 107 136 A G T <5 - 0 0 18 -4,-2.2 -34,-0.2 -5,-0.4 -3,-0.2 0.796 41.5-176.1 80.7 29.7 -2.2 16.2 1.8 108 137 A F < - 0 0 10 -5,-0.8 -34,-0.2 -6,-0.3 -1,-0.2 -0.252 27.7-137.5 -57.4 146.6 -2.0 12.5 2.5 109 138 A D S S- 0 0 27 -36,-3.4 46,-2.4 1,-0.1 2,-0.3 0.568 71.0 -49.3 -82.2 -11.3 -2.3 11.5 6.2 110 139 A G E -de 74 155A 0 -37,-0.6 -35,-2.3 44,-0.2 2,-0.3 -0.983 64.1 -78.6 167.9-165.1 0.5 8.9 5.8 111 140 A I E -de 75 156A 1 44,-2.0 46,-2.0 -2,-0.3 2,-0.4 -0.933 18.9-148.6-132.0 154.1 1.8 6.0 3.8 112 141 A D E -de 76 157A 0 -37,-2.5 -35,-3.2 -2,-0.3 2,-0.8 -0.988 15.7-141.3-121.8 126.7 1.2 2.3 3.4 113 142 A I E +de 77 158A 2 44,-2.5 46,-2.7 -2,-0.4 -35,-0.1 -0.791 33.2 158.9 -92.2 108.5 4.0 -0.1 2.5 114 143 A D E +d 78 0A 11 -37,-2.6 -35,-0.6 -2,-0.8 2,-0.5 -0.375 14.1 150.1-127.4 51.0 2.6 -2.7 0.1 115 144 A L + 0 0 3 -37,-0.2 46,-0.2 1,-0.1 -37,-0.1 -0.780 15.4 171.1 -93.6 122.3 5.7 -4.0 -1.6 116 145 A G + 0 0 28 -2,-0.5 2,-0.3 -34,-0.4 -1,-0.1 0.040 62.3 40.2-119.8 23.3 5.5 -7.6 -2.8 117 146 A S S S+ 0 0 41 -33,-0.1 -33,-0.4 -35,-0.1 3,-0.1 -0.970 94.1 41.8-162.3 159.5 8.7 -7.9 -4.8 118 147 A G S S+ 0 0 18 -2,-0.3 2,-0.6 1,-0.2 17,-0.1 0.518 83.6 115.3 77.4 5.5 12.3 -6.8 -4.7 119 148 A I + 0 0 0 -34,-0.1 2,-0.3 16,-0.1 -1,-0.2 -0.926 35.0 146.6-114.6 112.7 12.4 -7.6 -1.0 120 149 A Y - 0 0 116 -2,-0.6 2,-0.7 58,-0.1 16,-0.3 -0.992 48.1-122.4-142.5 144.6 14.8 -10.4 0.0 121 150 A L B -K 174 0C 8 53,-2.4 53,-2.0 -2,-0.3 55,-0.1 -0.836 37.8-138.4 -84.7 117.3 17.0 -11.3 2.9 122 151 A N > - 0 0 86 -2,-0.7 3,-1.9 1,-0.2 11,-0.1 -0.214 35.3 -74.8 -66.6 163.1 20.5 -11.6 1.5 123 152 A G T 3 S+ 0 0 63 1,-0.2 -1,-0.2 50,-0.1 3,-0.1 -0.314 122.8 22.3 -53.8 144.4 22.9 -14.4 2.6 124 153 A N T 3 S+ 0 0 156 1,-0.2 2,-1.5 -3,-0.1 -1,-0.2 0.302 86.3 122.0 76.8 -8.8 24.3 -13.7 6.1 125 154 A D < + 0 0 3 -3,-1.9 -1,-0.2 1,-0.2 3,-0.0 -0.678 29.1 140.3 -84.4 88.7 21.4 -11.4 6.9 126 155 A T + 0 0 99 -2,-1.5 2,-0.6 4,-0.2 -1,-0.2 0.518 39.3 76.7-114.5 -11.4 20.3 -13.4 10.0 127 156 A N > - 0 0 60 3,-0.4 3,-1.4 -3,-0.2 -1,-0.1 -0.908 53.8-162.9-114.7 112.7 19.3 -10.9 12.7 128 157 A F T 3 S+ 0 0 1 -2,-0.6 57,-0.2 1,-0.3 -1,-0.1 0.711 93.6 55.8 -67.5 -18.8 15.9 -9.2 12.4 129 158 A K T 3 S+ 0 0 104 1,-0.2 -1,-0.3 55,-0.1 -2,-0.0 0.666 119.5 30.6 -82.2 -18.0 17.0 -6.5 14.9 130 159 A N S < S- 0 0 111 -3,-1.4 -3,-0.4 0, 0.0 -1,-0.2 -0.549 81.4-169.1-142.0 71.4 20.1 -5.6 12.8 131 160 A P - 0 0 27 0, 0.0 -3,-0.1 0, 0.0 -6,-0.1 -0.199 11.9-172.5 -62.9 154.7 19.4 -6.2 9.1 132 161 A T + 0 0 88 -10,-0.1 -7,-0.1 5,-0.0 -11,-0.0 0.491 50.4 106.7-124.8 -14.2 22.3 -6.0 6.6 133 162 A T > - 0 0 4 1,-0.1 4,-3.0 -11,-0.1 3,-0.4 -0.587 67.3-138.1 -73.8 123.4 20.5 -6.2 3.2 134 163 A P H > S+ 0 0 55 0, 0.0 4,-3.5 0, 0.0 5,-0.4 0.885 100.9 54.2 -49.5 -50.2 20.6 -2.7 1.6 135 164 A Q H > S+ 0 0 17 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.922 116.3 38.9 -48.8 -48.9 17.0 -2.9 0.3 136 165 A I H > S+ 0 0 0 -3,-0.4 4,-2.4 -16,-0.3 5,-0.2 0.926 117.1 48.0 -72.6 -46.3 15.8 -3.6 3.9 137 166 A V H X S+ 0 0 56 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.932 115.9 45.6 -58.4 -46.2 18.2 -1.3 5.7 138 167 A N H X S+ 0 0 19 -4,-3.5 4,-3.0 -5,-0.3 -2,-0.2 0.859 110.3 52.6 -69.9 -37.0 17.3 1.5 3.3 139 168 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.4 5,-0.2 0.945 111.0 47.6 -62.1 -47.6 13.6 1.0 3.4 140 169 A I H X S+ 0 0 18 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.944 114.1 47.6 -57.0 -48.4 13.7 1.1 7.2 141 170 A S H X S+ 0 0 37 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.932 112.8 47.7 -59.4 -48.3 15.8 4.3 7.0 142 171 A A H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 5,-0.2 0.908 111.8 49.9 -61.2 -43.5 13.5 6.0 4.5 143 172 A I H X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.927 112.5 47.1 -62.3 -45.1 10.4 5.1 6.4 144 173 A R H X S+ 0 0 73 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.902 113.0 49.8 -62.6 -41.0 11.8 6.5 9.6 145 174 A T H X S+ 0 0 59 -4,-2.5 4,-1.1 2,-0.2 -2,-0.2 0.957 113.3 44.7 -63.0 -52.2 13.0 9.7 7.8 146 175 A I H >< S+ 0 0 0 -4,-2.9 3,-0.7 1,-0.2 4,-0.4 0.927 113.5 50.7 -57.6 -48.1 9.6 10.3 6.2 147 176 A S H >< S+ 0 0 14 -4,-2.7 3,-1.5 1,-0.2 -1,-0.2 0.920 109.0 51.3 -56.2 -45.8 7.8 9.6 9.4 148 177 A D H 3< S+ 0 0 110 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.719 100.5 65.2 -65.8 -20.5 10.1 12.0 11.3 149 178 A H T << S+ 0 0 102 -4,-1.1 -1,-0.3 -3,-0.7 2,-0.2 0.555 101.8 55.3 -81.2 -7.8 9.3 14.7 8.7 150 179 A Y S < S- 0 0 51 -3,-1.5 4,-0.1 -4,-0.4 -40,-0.0 -0.771 89.2 -87.7-124.7 169.2 5.7 14.9 9.6 151 180 A G > - 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0 0 77 -6,-1.9 -1,-0.2 -9,-0.1 -2,-0.1 -0.862 38.1-144.8 -98.0 111.4 -14.5 -16.9 22.9 282 311 A P - 0 0 85 0, 0.0 6,-0.1 0, 0.0 -9,-0.0 -0.208 12.4-159.6 -73.0 167.2 -13.7 -20.1 21.2 283 312 A F - 0 0 56 -10,-0.0 -10,-0.1 0, 0.0 -11,-0.1 0.120 57.9 -86.4-133.7 17.7 -15.7 -21.6 18.3 284 313 A G S S+ 0 0 79 1,-0.2 2,-0.0 3,-0.1 0, 0.0 0.638 81.0 147.2 84.8 15.6 -14.7 -25.3 18.4 285 314 A G - 0 0 23 2,-0.2 -1,-0.2 1,-0.1 0, 0.0 -0.196 57.9-118.8 -77.3 173.3 -11.7 -24.7 16.1 286 315 A K S S+ 0 0 106 2,-0.0 2,-0.3 -2,-0.0 -1,-0.1 0.803 87.3 86.4 -83.3 -31.2 -8.4 -26.6 16.2 287 316 A Y - 0 0 4 1,-0.0 2,-0.6 -78,-0.0 -2,-0.2 -0.546 66.8-148.3 -78.9 133.2 -6.2 -23.6 17.0 288 317 A K - 0 0 156 -2,-0.3 4,-0.1 -6,-0.1 -2,-0.0 -0.889 20.8-123.0-103.4 118.1 -5.7 -22.6 20.6 289 318 A L - 0 0 13 -2,-0.6 -68,-0.1 1,-0.1 5,-0.0 -0.271 11.8-130.8 -61.0 138.1 -5.2 -18.9 21.2 290 319 A S S S+ 0 0 42 1,-0.2 2,-0.7 2,-0.1 -1,-0.1 0.861 100.4 51.7 -56.3 -40.3 -2.0 -17.9 23.0 291 320 A N S > S- 0 0 57 1,-0.1 3,-2.1 -14,-0.1 -1,-0.2 -0.897 76.9-153.4-105.4 108.9 -4.0 -15.7 25.4 292 321 A Q T 3 S+ 0 0 157 -2,-0.7 -1,-0.1 1,-0.3 -3,-0.1 0.804 94.9 41.3 -44.7 -41.7 -6.9 -17.6 27.0 293 322 A S T 3 S- 0 0 88 1,-0.3 -1,-0.3 -3,-0.1 -12,-0.1 0.265 112.9-118.2-101.6 10.9 -9.0 -14.4 27.5 294 323 A G < - 0 0 4 -3,-2.1 -1,-0.3 -14,-0.1 -16,-0.2 -0.052 20.7 -80.1 89.8 174.9 -8.2 -12.7 24.2 295 324 A Y > - 0 0 24 -18,-3.5 3,-2.3 -19,-0.2 -1,-0.1 -0.753 40.5-179.4-119.8 80.9 -6.6 -9.5 22.9 296 325 A P T 3 S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 -18,-0.1 0.719 76.8 62.2 -58.1 -23.7 -9.3 -6.9 23.3 297 326 A A T 3 + 0 0 46 -3,-0.1 -49,-0.2 -19,-0.0 -19,-0.1 0.401 68.8 141.1 -87.5 3.5 -7.2 -4.1 21.8 298 327 A F < - 0 0 0 -3,-2.3 -52,-0.2 1,-0.1 -49,-0.1 -0.187 51.3-136.5 -43.0 135.7 -6.9 -5.9 18.4 299 328 A R - 0 0 26 -51,-2.1 -293,-3.1 -54,-0.9 2,-0.3 0.762 36.0-111.4 -85.2 -29.5 -7.2 -3.1 15.9 300 329 A G E -ai 6 249A 0 -52,-0.7 -50,-1.6 -295,-0.2 2,-0.4 -0.957 39.8 -39.0 139.8-154.6 -9.5 -4.3 13.2 301 330 A L E -ai 7 250A 0 -295,-2.2 -293,-2.6 -2,-0.3 2,-0.3 -0.922 30.0-161.7-123.5 141.0 -9.8 -5.3 9.5 302 331 A M E -ai 8 251A 2 -52,-2.9 -50,-2.7 -2,-0.4 2,-0.4 -0.835 18.3-161.2-107.8 152.6 -8.2 -4.2 6.2 303 332 A S E -ai 9 252A 0 -295,-2.2 -293,-2.1 -2,-0.3 2,-0.7 -0.991 22.9-119.5-141.3 137.6 -9.7 -5.2 2.9 304 333 A W E S+ i 0 253A 44 -52,-1.7 -50,-2.5 -2,-0.4 -49,-0.4 -0.954 88.1 20.3 -97.4 106.5 -8.8 -5.4 -0.8 305 334 A S > - 0 0 0 -2,-0.7 4,-2.6 -295,-0.4 -1,-0.2 0.666 28.3-178.9-154.0 177.5 -10.8 -3.5 -1.6 306 335 A I H > S+ 0 0 4 -296,-3.2 4,-2.2 -3,-0.3 -295,-0.2 0.926 109.9 49.4 -58.5 -44.3 -13.3 -0.6 -1.4 307 336 A N H > S+ 0 0 1 -297,-0.6 4,-1.2 1,-0.2 -1,-0.2 0.902 112.2 46.0 -63.4 -43.7 -14.0 -1.1 -5.1 308 337 A W H > S+ 0 0 40 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.886 110.2 55.5 -65.1 -39.5 -14.6 -4.8 -4.7 309 338 A D H ><>S+ 0 0 0 -4,-2.6 5,-2.0 1,-0.2 3,-1.2 0.933 106.4 49.7 -58.1 -47.0 -16.7 -4.3 -1.7 310 339 A A H ><5S+ 0 0 33 -4,-2.2 3,-0.6 1,-0.3 -1,-0.2 0.803 109.9 52.0 -63.4 -29.0 -19.0 -1.9 -3.6 311 340 A K H 3<5S+ 0 0 121 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.604 106.2 57.0 -81.7 -12.5 -19.3 -4.5 -6.3 312 341 A N T X<5S- 0 0 40 -3,-1.2 3,-1.5 -4,-0.8 -1,-0.2 -0.213 125.8 -88.3-115.7 41.3 -20.3 -7.2 -3.8 313 342 A N T < 5S- 0 0 140 -3,-0.6 -3,-0.2 1,-0.3 -2,-0.1 0.775 70.7 -79.2 63.5 25.7 -23.3 -5.7 -2.1 314 343 A F T 3> + 0 0 55 -3,-1.5 4,-2.0 -6,-0.5 5,-0.3 0.909 66.2 44.1 -57.4 -47.7 -20.9 -7.2 2.3 316 345 A F H > S+ 0 0 4 -62,-0.3 4,-2.3 2,-0.2 5,-0.4 0.959 117.1 42.4 -65.2 -53.8 -17.5 -6.5 3.9 317 346 A S H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.920 118.3 44.4 -63.7 -45.4 -18.1 -3.0 5.1 318 347 A N H X S+ 0 0 62 -4,-2.5 4,-1.8 2,-0.2 5,-0.2 0.944 116.1 45.5 -65.6 -48.4 -21.7 -3.6 6.3 319 348 A N H X S+ 0 0 48 -4,-2.0 4,-1.7 -5,-0.4 -2,-0.2 0.933 120.6 36.7 -61.1 -48.3 -21.0 -6.8 8.1 320 349 A Y H X S+ 0 0 3 -4,-2.3 4,-2.7 -5,-0.3 5,-0.2 0.823 112.6 56.1 -82.6 -29.3 -17.8 -5.8 9.9 321 350 A R H X S+ 0 0 24 -4,-2.0 4,-2.5 -5,-0.4 5,-0.2 0.946 111.5 45.5 -62.8 -46.0 -18.8 -2.2 10.6 322 351 A T H X S+ 0 0 86 -4,-1.8 4,-1.8 -5,-0.3 -2,-0.2 0.896 112.3 52.4 -62.9 -40.7 -21.9 -3.4 12.4 323 352 A Y H < S+ 0 0 26 -4,-1.7 4,-0.5 -5,-0.2 -2,-0.2 0.953 114.2 40.7 -59.2 -51.7 -19.8 -6.1 14.2 324 353 A F H >< S+ 0 0 8 -4,-2.7 3,-0.8 1,-0.2 -2,-0.2 0.850 113.5 53.3 -69.2 -35.1 -17.2 -3.5 15.5 325 354 A D H 3< S+ 0 0 106 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.848 103.8 59.1 -64.8 -34.0 -19.8 -0.9 16.3 326 355 A G T 3< 0 0 68 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.632 360.0 360.0 -71.3 -15.3 -21.6 -3.6 18.4 327 356 A L < 0 0 89 -3,-0.8 -322,-0.0 -4,-0.5 -3,-0.0 -0.513 360.0 360.0 -70.7 360.0 -18.6 -4.0 20.6