==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-MAY-10 3AIM . COMPND 2 MOLECULE: 303AA LONG HYPOTHETICAL ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS TOKODAII; . AUTHOR C.ANGKAWIDJAJA,S.KANAYA . 1132 4 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40289.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 862 76.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 120 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 4 0.4 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 . 113 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 133 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 368 32.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.4 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 2 2 0 0 0 1 8 1 6 1 5 2 0 0 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 5 10 5 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 . 0 0 2 4 0 0 0 4 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 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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 21 A A 0 0 109 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 141.3 -23.6 18.8 7.3 2 22 A S > - 0 0 56 1,-0.1 4,-2.1 4,-0.0 5,-0.2 -0.300 360.0-106.8 -75.1 163.1 -23.9 21.8 9.5 3 23 A V H > S+ 0 0 38 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.923 121.9 48.2 -55.6 -40.8 -22.7 21.9 13.2 4 24 A E H > S+ 0 0 113 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.932 108.5 52.9 -68.0 -52.0 -26.3 21.9 14.4 5 25 A E H > S+ 0 0 111 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.867 110.6 48.1 -42.5 -47.2 -27.3 19.0 12.1 6 26 A I H X S+ 0 0 54 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.910 108.5 52.9 -70.7 -42.2 -24.4 16.9 13.5 7 27 A R H X S+ 0 0 29 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.879 110.3 49.7 -51.4 -44.8 -25.3 17.8 17.1 8 28 A S H X S+ 0 0 56 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.927 106.8 55.3 -62.1 -43.7 -28.8 16.6 16.2 9 29 A L H X S+ 0 0 68 -4,-2.2 4,-3.1 1,-0.2 5,-0.3 0.872 99.7 60.2 -60.0 -41.0 -27.4 13.4 14.7 10 30 A F H X S+ 0 0 70 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.960 111.0 39.9 -48.8 -54.4 -25.6 12.5 18.0 11 31 A K H X S+ 0 0 97 -4,-1.3 4,-0.5 1,-0.2 -1,-0.2 0.839 114.6 53.5 -68.3 -38.0 -28.9 12.4 19.9 12 32 A Q H >< S+ 0 0 106 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.894 109.1 48.5 -57.1 -48.9 -30.7 10.7 17.0 13 33 A F H >< S+ 0 0 138 -4,-3.1 3,-1.6 1,-0.2 4,-0.3 0.837 103.8 63.1 -63.6 -29.0 -28.1 7.9 16.9 14 34 A S H >< S+ 0 0 8 -4,-1.5 3,-0.9 -5,-0.3 -1,-0.2 0.670 87.2 69.4 -72.7 -16.6 -28.3 7.6 20.6 15 35 A S T << S+ 0 0 83 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.564 92.0 62.1 -82.5 -3.7 -31.9 6.5 20.4 16 36 A L T < S+ 0 0 122 -3,-1.6 -1,-0.2 -4,-0.2 -2,-0.2 0.619 87.0 85.2 -86.6 -19.6 -30.6 3.3 18.8 17 37 A T S < S- 0 0 23 -3,-0.9 2,-0.1 -4,-0.3 241,-0.0 -0.748 89.8-113.0 -82.7 128.9 -28.7 2.4 22.0 18 38 A P - 0 0 94 0, 0.0 2,-0.8 0, 0.0 -2,-0.1 -0.394 27.0-134.1 -52.3 132.7 -30.7 0.5 24.6 19 39 A R - 0 0 92 -4,-0.1 53,-0.1 -2,-0.1 2,-0.0 -0.850 17.6-135.6 -99.0 106.0 -31.2 2.6 27.7 20 40 A E - 0 0 53 -2,-0.8 2,-0.2 51,-0.3 58,-0.0 -0.353 22.7-112.1 -55.4 135.4 -30.5 0.6 30.9 21 41 A E - 0 0 152 -2,-0.0 2,-0.2 2,-0.0 24,-0.1 -0.477 41.8-177.1 -63.2 136.5 -33.0 1.0 33.7 22 42 A V - 0 0 16 -2,-0.2 3,-0.1 22,-0.1 23,-0.1 -0.739 38.7 -92.5-123.7-176.4 -31.5 2.8 36.8 23 43 A G S S- 0 0 42 20,-1.8 2,-0.3 -2,-0.2 22,-0.1 0.945 92.9 -27.6 -57.2 -53.1 -32.6 3.8 40.3 24 44 A K E -A 43 0A 111 19,-1.1 19,-2.8 2,-0.0 2,-0.4 -0.957 53.2-141.7-176.4 131.5 -33.9 7.3 39.6 25 45 A I E +A 42 0A 67 -2,-0.3 2,-0.4 17,-0.2 17,-0.2 -0.939 18.5 176.5-114.7 139.4 -33.3 10.2 37.2 26 46 A E E -A 41 0A 72 15,-2.0 15,-3.2 -2,-0.4 2,-0.7 -0.985 21.1-146.9-142.5 125.0 -33.3 13.9 38.0 27 47 A D E +A 40 0A 85 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.845 29.2 179.7 -88.2 115.3 -32.5 17.0 35.9 28 48 A I E -A 39 0A 24 11,-2.7 11,-2.1 -2,-0.7 2,-0.5 -0.754 25.7-135.1-112.2 158.7 -30.9 19.7 38.0 29 49 A T E -A 38 0A 95 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.970 19.0-151.7-107.5 128.9 -29.6 23.2 37.3 30 50 A I E -A 37 0A 0 7,-3.1 7,-3.2 -2,-0.5 2,-0.9 -0.905 16.4-127.2-102.2 128.4 -26.2 24.1 38.8 31 51 A P E -A 36 0A 82 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.571 38.5-175.4 -75.8 103.9 -25.4 27.8 39.6 32 52 A G - 0 0 19 3,-1.9 71,-0.1 -2,-0.9 70,-0.0 -0.636 37.4-109.3-106.1 164.8 -22.1 28.5 37.8 33 53 A S S S+ 0 0 86 1,-0.2 3,-0.1 -2,-0.2 -1,-0.1 0.699 115.8 14.6 -66.5 -26.1 -19.9 31.5 37.8 34 54 A E S S+ 0 0 113 1,-0.3 2,-0.3 65,-0.1 -1,-0.2 0.393 133.1 5.8-124.7 -12.1 -20.7 32.5 34.2 35 55 A T S S- 0 0 50 -5,-0.1 -3,-1.9 68,-0.0 2,-0.6 -0.982 75.2 -91.0-161.8 172.1 -23.8 30.4 33.5 36 56 A N E -A 31 0A 115 -2,-0.3 2,-0.7 -5,-0.2 67,-0.0 -0.894 44.1-146.6 -97.1 117.1 -26.5 28.1 34.7 37 57 A I E -A 30 0A 0 -7,-3.2 -7,-3.1 -2,-0.6 52,-0.1 -0.805 2.1-144.9 -99.2 112.9 -25.2 24.5 34.1 38 58 A K E +A 29 0A 81 -2,-0.7 50,-2.4 50,-0.5 2,-0.3 -0.379 26.1 173.1 -67.0 143.5 -27.7 21.8 33.2 39 59 A A E -AB 28 87A 0 -11,-2.1 -11,-2.7 48,-0.2 2,-0.4 -0.971 26.2-141.9-151.2 148.0 -27.0 18.3 34.7 40 60 A R E -AB 27 86A 24 46,-1.9 46,-2.5 -2,-0.3 2,-0.5 -0.941 15.9-150.7-110.5 137.2 -28.6 15.0 34.9 41 61 A V E -AB 26 85A 0 -15,-3.2 -15,-2.0 -2,-0.4 2,-0.6 -0.907 7.7-161.9-112.8 118.6 -28.3 12.9 38.0 42 62 A Y E -AB 25 84A 0 42,-3.3 42,-2.5 -2,-0.5 -17,-0.2 -0.946 3.1-160.7-104.7 120.0 -28.4 9.1 37.7 43 63 A Y E -A 24 0A 30 -19,-2.8 -20,-1.8 -2,-0.6 -19,-1.1 -0.846 15.8-129.7 -94.1 141.7 -29.1 7.1 40.8 44 64 A P - 0 0 4 0, 0.0 34,-0.1 0, 0.0 -22,-0.1 -0.125 22.0-110.7 -78.3 177.9 -28.2 3.4 40.9 45 65 A K S S+ 0 0 140 -24,-0.1 33,-0.1 -22,-0.1 -23,-0.1 0.713 93.9 80.7 -84.7 -26.9 -30.5 0.6 42.0 46 66 A T S S- 0 0 60 1,-0.1 2,-0.3 36,-0.0 -23,-0.0 -0.097 88.6 -99.8 -71.5 177.2 -28.7 -0.2 45.2 47 67 A Q - 0 0 177 1,-0.1 -1,-0.1 2,-0.1 -2,-0.1 -0.782 50.3 -72.4-114.5 144.7 -29.2 1.9 48.3 48 68 A G S S+ 0 0 23 -2,-0.3 2,-0.2 -4,-0.1 -1,-0.1 0.084 77.7 90.2 -61.4-176.4 -27.1 4.7 49.7 49 69 A P S S- 0 0 46 0, 0.0 2,-0.3 0, 0.0 71,-0.2 0.604 70.4-173.2 -71.9 177.8 -24.9 6.1 50.9 50 70 A Y - 0 0 24 69,-2.7 72,-2.3 68,-0.2 73,-0.5 -0.842 33.5-124.1-137.4 153.0 -22.9 6.6 47.7 51 71 A G - 0 0 0 30,-0.3 32,-2.6 -2,-0.3 2,-0.4 -0.683 37.6-135.7 -82.5 155.6 -19.8 7.7 45.9 52 72 A V E -cd 83 124A 0 71,-2.5 73,-3.0 -2,-0.3 2,-0.5 -0.969 13.3-161.6-123.9 127.1 -20.5 10.3 43.2 53 73 A L E -cd 84 125A 2 30,-3.3 32,-3.0 -2,-0.4 2,-0.6 -0.954 6.9-155.4-106.5 121.6 -19.0 10.5 39.7 54 74 A V E -cd 85 126A 0 71,-3.0 73,-1.8 -2,-0.5 2,-0.4 -0.864 22.2-159.1 -93.6 122.0 -19.1 13.8 37.9 55 75 A Y E -cd 86 127A 1 30,-3.0 32,-2.3 -2,-0.6 2,-0.5 -0.895 15.4-162.3-114.7 140.7 -19.0 12.9 34.2 56 76 A Y E -cd 87 128A 0 71,-1.6 73,-1.1 -2,-0.4 80,-0.2 -0.945 19.6-133.8-122.5 115.4 -18.1 15.0 31.1 57 77 A H - 0 0 0 -2,-0.5 4,-0.2 30,-0.5 78,-0.1 -0.288 16.1-133.4 -60.3 142.1 -19.1 13.9 27.6 58 78 A G + 0 0 0 73,-0.2 72,-0.1 74,-0.1 -1,-0.1 -0.097 49.3 131.8 -77.0-170.8 -16.6 13.9 24.7 59 79 A G S >> S- 0 0 12 5,-0.1 4,-3.3 70,-0.0 3,-1.3 0.436 87.4 -80.8 127.2 14.3 -17.4 15.4 21.3 60 80 A G T 34 S- 0 0 10 1,-0.3 130,-0.2 2,-0.2 -2,-0.1 0.673 75.7 -74.7 76.9 19.9 -14.4 17.6 20.6 61 81 A F T 34 S+ 0 0 15 2,-0.3 31,-2.5 -4,-0.2 -1,-0.3 0.433 136.1 71.3 61.5 7.0 -15.7 20.5 22.8 62 82 A V T <4 S+ 0 0 0 -3,-1.3 -2,-0.2 29,-0.2 2,-0.1 0.775 96.2 34.1-113.9 -45.9 -18.1 21.0 19.9 63 83 A L S < S+ 0 0 11 -4,-3.3 -2,-0.3 -57,-0.0 -1,-0.1 -0.477 79.3 54.9-115.5 177.7 -20.5 18.1 20.0 64 84 A G + 0 0 2 -2,-0.1 2,-0.3 -57,-0.1 -5,-0.1 0.197 42.5 173.4 73.7 152.9 -22.2 15.9 22.5 65 85 A D > - 0 0 15 -58,-0.0 4,-1.1 23,-0.0 5,-0.1 -0.900 50.3 -59.0-175.4-172.2 -24.4 16.6 25.4 66 86 A I T 4 S+ 0 0 1 -2,-0.3 7,-0.2 1,-0.2 -1,-0.0 0.846 123.2 48.5 -67.9 -44.7 -26.6 15.0 28.0 67 87 A E T >4 S+ 0 0 69 1,-0.2 3,-1.6 2,-0.2 -1,-0.2 0.924 111.4 47.2 -61.9 -51.0 -29.1 13.2 25.8 68 88 A S T 34 S+ 0 0 17 1,-0.3 4,-0.3 2,-0.1 -1,-0.2 0.773 117.0 45.8 -72.5 -14.9 -26.7 11.6 23.4 69 89 A Y T 3X S+ 0 0 15 -4,-1.1 4,-2.2 1,-0.2 -1,-0.3 0.259 84.4 100.1-106.1 11.2 -24.6 10.4 26.3 70 90 A D H <> S+ 0 0 2 -3,-1.6 4,-2.0 2,-0.2 5,-0.2 0.922 80.8 49.1 -68.9 -38.3 -27.7 9.2 28.3 71 91 A P H > S+ 0 0 5 0, 0.0 4,-1.9 0, 0.0 -51,-0.3 0.941 112.8 47.0 -67.4 -43.1 -27.2 5.5 27.3 72 92 A L H > S+ 0 0 6 -4,-0.3 4,-2.6 1,-0.2 -2,-0.2 0.891 112.0 50.6 -62.1 -43.3 -23.5 5.5 28.3 73 93 A C H X S+ 0 0 0 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.825 108.2 52.1 -66.9 -36.6 -24.2 7.3 31.6 74 94 A R H X S+ 0 0 43 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.931 111.4 47.4 -57.8 -47.6 -26.9 4.8 32.5 75 95 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.942 111.7 49.5 -70.5 -36.2 -24.5 1.9 31.9 76 96 A I H X S+ 0 0 2 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.818 109.4 53.8 -62.0 -42.1 -21.7 3.5 33.9 77 97 A T H X>S+ 0 0 0 -4,-1.6 4,-1.4 2,-0.2 5,-1.0 0.903 110.7 44.2 -59.8 -50.7 -24.1 4.1 36.8 78 98 A N H <5S+ 0 0 34 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.903 118.3 46.0 -59.8 -41.2 -25.2 0.4 36.9 79 99 A S H <5S+ 0 0 19 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.916 118.8 38.5 -69.8 -44.4 -21.6 -0.7 36.6 80 100 A a H <5S- 0 0 0 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.681 92.3-143.4 -79.2 -15.3 -20.1 1.8 39.2 81 101 A Q T <5 + 0 0 72 -4,-1.4 -30,-0.3 1,-0.2 2,-0.3 0.940 64.5 115.5 44.4 47.1 -23.1 1.4 41.5 82 102 A a S - 0 0 26 -3,-0.1 4,-1.4 8,-0.1 3,-0.3 -0.776 21.2 -95.7-108.2 142.5 -19.8 24.2 23.7 92 112 A A T 4 S+ 0 0 1 -31,-2.5 98,-0.1 -2,-0.3 4,-0.1 -0.446 94.1 39.6 -77.7 164.8 -17.6 25.9 21.1 93 113 A P T 4 S+ 0 0 41 0, 0.0 3,-0.3 0, 0.0 -1,-0.3 -0.999 125.6 45.9 -76.5 -11.3 -17.5 27.6 18.7 94 114 A E T 4 S+ 0 0 111 -3,-0.3 2,-0.5 1,-0.3 -2,-0.3 0.862 126.7 32.2 -56.0 -39.5 -20.3 29.6 20.5 95 115 A N S < S- 0 0 54 -4,-1.4 5,-0.3 3,-0.0 -1,-0.3 -0.910 85.9-154.3-126.3 97.0 -18.3 29.5 23.7 96 116 A K > - 0 0 79 -2,-0.5 3,-2.0 -3,-0.3 95,-0.2 -0.267 39.9 -42.8 -60.5 156.5 -14.5 29.5 23.3 97 117 A F T 3 S+ 0 0 2 93,-2.2 -1,-0.2 1,-0.3 95,-0.1 -0.238 120.3 35.7 -35.1 128.8 -12.1 28.0 25.8 98 118 A P T 3> S+ 0 0 23 0, 0.0 4,-2.5 0, 0.0 -1,-0.3 -0.754 96.0 86.1-117.2 36.9 -12.0 28.2 28.6 99 119 A A H <> S+ 0 0 6 -3,-2.0 4,-2.9 2,-0.2 -9,-0.3 0.932 91.2 49.0 -60.7 -51.3 -15.8 28.1 28.9 100 120 A A H > S+ 0 0 1 -5,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.854 113.6 50.4 -61.5 -27.3 -16.1 24.3 29.0 101 121 A V H > S+ 0 0 2 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.917 110.0 47.6 -77.0 -43.3 -13.4 24.3 31.6 102 122 A V H X S+ 0 0 28 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.938 114.5 47.7 -60.0 -49.5 -15.0 26.9 33.9 103 123 A D H X S+ 0 0 1 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.890 112.3 49.4 -54.9 -48.0 -18.4 25.1 33.6 104 124 A S H X S+ 0 0 0 -4,-1.8 4,-1.5 -5,-0.3 -2,-0.2 0.895 115.1 42.8 -68.6 -37.7 -16.7 21.7 34.3 105 125 A F H X S+ 0 0 20 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.945 113.5 51.2 -70.0 -47.9 -14.9 23.0 37.4 106 126 A D H X S+ 0 0 12 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.966 109.7 51.4 -51.9 -55.3 -17.9 25.0 38.7 107 127 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.878 112.5 46.0 -45.0 -48.3 -20.1 21.9 38.4 108 128 A L H X S+ 0 0 0 -4,-1.5 4,-2.9 2,-0.2 -1,-0.2 0.927 110.4 50.3 -69.8 -51.0 -17.6 19.8 40.4 109 129 A K H X S+ 0 0 65 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.910 114.1 49.1 -44.1 -44.5 -17.0 22.3 43.2 110 130 A W H X S+ 0 0 43 -4,-2.6 4,-0.9 -5,-0.3 -2,-0.2 0.917 111.5 45.1 -70.9 -45.1 -20.8 22.5 43.4 111 131 A V H < S+ 0 0 0 -4,-2.5 3,-0.4 1,-0.2 -1,-0.2 0.874 113.5 52.9 -65.2 -37.8 -21.4 18.8 43.5 112 132 A Y H >< S+ 0 0 74 -4,-2.9 3,-0.6 1,-0.2 -2,-0.2 0.867 112.8 42.9 -65.0 -36.0 -18.5 18.5 46.0 113 133 A N H 3< S+ 0 0 110 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.518 120.5 42.7 -88.3 -7.7 -20.1 21.2 48.3 114 134 A N T >< S+ 0 0 54 -4,-0.9 3,-1.3 -3,-0.4 4,-0.3 -0.026 71.2 127.5-123.9 32.5 -23.6 19.7 47.9 115 135 A S G X > + 0 0 26 -3,-0.6 5,-2.7 1,-0.3 3,-1.7 0.809 64.4 67.4 -75.4 -20.4 -22.8 16.0 48.2 116 136 A E G > 5S+ 0 0 122 1,-0.3 3,-2.0 3,-0.2 -1,-0.3 0.835 85.6 71.1 -65.0 -29.1 -25.4 15.4 50.9 117 137 A K G < 5S+ 0 0 130 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.792 111.1 32.6 -47.7 -33.9 -28.1 16.2 48.3 118 138 A F G < 5S- 0 0 4 -3,-1.7 -1,-0.3 -4,-0.3 -68,-0.2 0.081 114.5-111.4-114.9 17.9 -27.1 12.8 46.9 119 139 A N T < 5 + 0 0 57 -3,-2.0 -69,-2.7 1,-0.2 2,-1.3 0.890 58.6 166.5 50.3 42.6 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4,-1.9 -5,-0.3 -2,-0.2 0.858 107.6 50.8 -52.1 -38.2 -10.8 19.6 36.6 140 160 A A H 3X S+ 0 0 2 -4,-1.9 4,-0.8 2,-0.2 -1,-0.3 0.806 109.6 50.2 -74.9 -31.4 -8.8 17.4 38.9 141 161 A I H XX S+ 0 0 3 -4,-1.3 4,-1.1 -3,-0.6 3,-1.0 0.946 110.3 48.6 -67.3 -50.8 -5.8 19.7 38.6 142 162 A L H >X S+ 0 0 28 -4,-2.7 4,-0.7 1,-0.3 3,-0.5 0.881 105.5 61.4 -55.8 -36.8 -7.8 22.8 39.4 143 163 A S H ><>S+ 0 0 0 -4,-1.9 5,-2.6 -5,-0.3 3,-0.6 0.785 97.2 56.7 -57.9 -40.2 -9.2 20.9 42.4 144 164 A K H X<5S+ 0 0 61 -3,-1.0 3,-1.3 -4,-0.8 -1,-0.2 0.865 101.2 58.0 -61.3 -33.9 -5.7 20.5 43.9 145 165 A K H <<5S+ 0 0 140 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.721 110.9 43.0 -68.6 -19.7 -5.4 24.3 43.8 146 166 A E T <<5S- 0 0 111 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.156 113.2-112.7-111.9 9.9 -8.5 24.6 46.0 147 167 A N T < 5 + 0 0 119 -3,-1.3 2,-0.7 1,-0.2 -3,-0.2 0.830 63.8 152.0 52.5 36.2 -7.8 21.8 48.5 148 168 A I < - 0 0 18 -5,-2.6 2,-0.8 -6,-0.1 -1,-0.2 -0.883 36.3-148.4 -90.0 118.0 -10.7 19.8 47.1 149 169 A K - 0 0 142 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3,-1.9 -0.715 63.5-151.8 -90.3 122.2 -2.4 26.8 28.9 200 220 A F T 34 S+ 0 0 46 -2,-0.5 7,-0.2 1,-0.3 -1,-0.1 0.783 96.7 68.0 -61.0 -23.1 -2.5 23.8 31.1 201 221 A R T 34 S+ 0 0 65 1,-0.2 -1,-0.3 2,-0.1 -63,-0.1 0.697 111.4 32.7 -70.6 -18.3 -6.3 24.0 31.0 202 222 A F T <4 S+ 0 0 27 -3,-1.9 -2,-0.2 -6,-0.3 -1,-0.2 0.784 133.1 29.6 -94.2 -49.2 -6.1 23.0 27.4 203 223 A S >< - 0 0 3 -4,-2.5 3,-2.0 -7,-0.2 -1,-0.2 -0.850 68.1-176.4-114.5 93.4 -3.0 20.7 27.5 204 224 A P G > S+ 0 0 0 0, 0.0 3,-2.6 0, 0.0 -43,-0.1 0.774 74.1 79.5 -68.2 -27.4 -3.0 19.2 31.0 205 225 A I G 3 S+ 0 0 0 -45,-1.8 -44,-0.1 1,-0.3 4,-0.1 0.754 85.2 67.2 -41.6 -25.7 0.2 17.4 30.3 206 226 A L G < S+ 0 0 61 -3,-2.0 -1,-0.3 -46,-0.3 -6,-0.1 0.654 86.5 90.8 -72.6 -19.4 1.8 20.9 31.1 207 227 A A S < S- 0 0 12 -3,-2.6 2,-0.5 -7,-0.2 -8,-0.0 -0.300 88.5-101.7 -84.6 161.6 0.8 20.9 34.7 208 228 A D - 0 0 94 1,-0.1 -1,-0.1 -2,-0.1 -2,-0.1 -0.722 37.9-166.0 -73.9 121.0 2.5 19.7 37.9 209 229 A L > + 0 0 0 -2,-0.5 3,-1.1 26,-0.1 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