==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-MAY-13 4KRX . COMPND 2 MOLECULE: ACETYL ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.SCHIEFNER,K.GERBER,A.BROSIG,W.BOOS . 945 3 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36668.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 653 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 96 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 4.3 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 . 0 0.0 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 . 3 0.3 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 . 61 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 300 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.1 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 6 3 0 2 1 0 0 6 0 3 0 6 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 6 3 3 3 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 . 1 0 0 3 0 0 3 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 . 0 0 0 0 0 0 3 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 E 0 0 178 0, 0.0 559,-0.1 0, 0.0 557,-0.1 0.000 360.0 360.0 360.0 -80.2 -57.2 -31.9 20.2 2 5 A N + 0 0 13 555,-0.2 589,-0.1 557,-0.1 2,-0.0 0.300 360.0 120.1 -90.1 12.7 -57.0 -34.9 17.9 3 6 A K S S- 0 0 47 1,-0.1 203,-0.2 204,-0.0 202,-0.1 -0.317 70.5 -99.6 -74.7 157.5 -53.3 -34.4 16.9 4 7 A L - 0 0 34 201,-2.9 2,-2.3 1,-0.1 3,-0.2 -0.408 36.8-108.1 -66.2 151.6 -50.5 -36.8 17.5 5 8 A P >> + 0 0 64 0, 0.0 3,-1.8 0, 0.0 4,-1.0 -0.489 51.5 173.1 -80.6 67.2 -48.3 -36.1 20.6 6 9 A V H >> + 0 0 1 -2,-2.3 4,-2.0 1,-0.3 3,-0.9 0.875 66.6 60.2 -51.5 -46.2 -45.5 -35.1 18.1 7 10 A L H 34 S+ 0 0 74 1,-0.2 -1,-0.3 -3,-0.2 11,-0.0 0.764 109.5 44.9 -57.4 -22.9 -43.0 -33.8 20.8 8 11 A D H <4 S+ 0 0 118 -3,-1.8 -1,-0.2 1,-0.1 -2,-0.2 0.715 113.3 50.2 -86.7 -23.0 -42.9 -37.3 22.3 9 12 A L H << S+ 0 0 79 -4,-1.0 -2,-0.2 -3,-0.9 -3,-0.1 0.681 85.9 99.2 -94.6 -25.5 -42.6 -39.1 18.9 10 13 A I S < S- 0 0 7 -4,-2.0 277,-0.2 1,-0.1 276,-0.1 -0.176 84.6 -89.0 -54.4 155.1 -39.7 -37.2 17.3 11 14 A S > - 0 0 29 275,-1.9 4,-2.8 1,-0.1 5,-0.2 -0.290 29.0-114.1 -67.3 159.1 -36.3 -38.7 17.5 12 15 A A H > S+ 0 0 77 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.917 120.5 53.4 -62.5 -36.3 -33.8 -38.1 20.4 13 16 A E H > S+ 0 0 51 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.944 110.1 45.6 -61.7 -47.4 -31.6 -36.2 17.8 14 17 A M H > S+ 0 0 3 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.909 109.6 55.7 -62.8 -44.3 -34.5 -34.0 16.8 15 18 A K H X S+ 0 0 77 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.872 99.5 59.4 -57.5 -33.8 -35.4 -33.4 20.4 16 19 A T H < S+ 0 0 73 -4,-1.7 4,-0.4 1,-0.2 -1,-0.2 0.940 109.8 45.3 -66.0 -37.5 -31.9 -32.1 21.3 17 20 A V H >< S+ 0 0 8 -4,-1.5 3,-1.2 1,-0.2 -1,-0.2 0.927 111.4 49.2 -62.6 -50.0 -32.5 -29.4 18.7 18 21 A V H 3< S+ 0 0 59 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.842 113.5 49.1 -58.8 -36.7 -36.0 -28.5 19.9 19 22 A N T 3< S+ 0 0 119 -4,-2.7 2,-0.4 -5,-0.2 -1,-0.2 0.431 83.4 118.4 -85.3 1.4 -34.6 -28.3 23.5 20 23 A T < - 0 0 45 -3,-1.2 2,-0.4 -4,-0.4 -3,-0.0 -0.531 52.0-152.4 -74.2 124.3 -31.7 -26.0 22.6 21 24 A L - 0 0 150 -2,-0.4 3,-0.1 3,-0.0 -2,-0.1 -0.801 12.5-162.1 -92.3 138.2 -31.8 -22.6 24.3 22 25 A Q > - 0 0 43 -2,-0.4 3,-1.5 1,-0.1 -2,-0.0 -0.864 12.2-174.5-112.4 94.2 -30.2 -19.6 22.8 23 26 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.654 72.3 65.0 -70.3 -12.7 -30.0 -17.4 25.9 24 27 A D T 3 S+ 0 0 159 -3,-0.1 -3,-0.0 2,-0.0 -2,-0.0 0.519 85.4 93.9 -86.8 -1.1 -28.7 -14.2 24.2 25 28 A L S < S- 0 0 35 -3,-1.5 3,-0.1 1,-0.1 -3,-0.1 -0.693 74.8-122.3 -91.3 144.7 -31.9 -13.7 22.1 26 29 A P - 0 0 71 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.089 49.6 -80.4 -59.4 173.1 -35.0 -11.6 22.9 27 30 A P - 0 0 115 0, 0.0 13,-0.0 0, 0.0 0, 0.0 -0.440 57.8 -84.7 -72.7 158.4 -38.4 -13.5 23.1 28 31 A W - 0 0 111 1,-0.1 2,-2.2 -2,-0.1 3,-0.1 -0.518 41.0-131.6 -66.6 115.6 -40.2 -14.3 19.7 29 32 A P > + 0 0 36 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.452 37.2 167.6 -75.9 80.2 -42.2 -11.1 18.9 30 33 A A T 3 S+ 0 0 70 -2,-2.2 -2,-0.0 1,-0.3 7,-0.0 0.557 83.4 39.2 -64.1 -11.4 -45.6 -12.8 18.1 31 34 A T T 3 S+ 0 0 144 -3,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.072 97.7 101.6-125.5 23.1 -47.1 -9.3 18.3 32 35 A G S < S- 0 0 21 -3,-1.6 -4,-0.0 1,-0.2 2,-0.0 -0.409 81.8 -78.2 -92.8 178.5 -44.3 -7.2 16.6 33 36 A T > - 0 0 74 -2,-0.1 4,-2.3 1,-0.1 -1,-0.2 -0.271 40.8-110.1 -67.4 159.3 -44.2 -6.0 13.0 34 37 A I H > S+ 0 0 50 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.889 122.1 58.6 -53.6 -37.7 -43.4 -8.3 10.2 35 38 A A H > S+ 0 0 50 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.865 107.4 45.2 -64.6 -38.0 -40.1 -6.4 9.9 36 39 A E H > S+ 0 0 93 2,-0.2 4,-2.0 -3,-0.2 -1,-0.2 0.831 111.2 52.7 -70.1 -41.0 -39.2 -7.2 13.6 37 40 A Q H X S+ 0 0 33 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.888 108.2 50.6 -64.1 -42.6 -40.2 -10.9 13.1 38 41 A R H X S+ 0 0 45 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.893 110.7 50.8 -56.0 -43.2 -37.9 -11.1 10.1 39 42 A Q H X S+ 0 0 131 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.855 110.0 48.2 -67.2 -38.3 -35.1 -9.6 12.2 40 43 A Y H X S+ 0 0 40 -4,-2.0 4,-3.2 2,-0.2 5,-0.3 0.940 110.3 52.1 -66.4 -47.7 -35.6 -12.1 15.0 41 44 A Y H X S+ 0 0 36 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.934 110.1 48.7 -54.4 -42.8 -35.7 -15.0 12.5 42 45 A T H X S+ 0 0 27 -4,-2.2 4,-1.0 2,-0.2 -1,-0.2 0.910 113.8 46.7 -66.5 -38.1 -32.4 -13.9 11.0 43 46 A L H >X S+ 0 0 68 -4,-2.0 3,-0.9 1,-0.2 4,-0.5 0.962 113.0 47.7 -67.8 -50.9 -30.9 -13.5 14.5 44 47 A E H 3X S+ 0 0 32 -4,-3.2 4,-0.5 1,-0.2 3,-0.3 0.749 108.4 56.4 -58.8 -33.8 -32.1 -16.9 15.7 45 48 A R H 3X S+ 0 0 12 -4,-2.1 4,-1.6 -5,-0.3 3,-0.4 0.757 86.9 80.1 -71.4 -23.9 -30.9 -18.7 12.6 46 49 A R H XX S+ 0 0 162 -4,-1.0 4,-0.7 -3,-0.9 3,-0.6 0.900 87.9 53.7 -52.9 -45.1 -27.3 -17.5 13.0 47 50 A F H >< S+ 0 0 83 -4,-0.5 3,-0.9 -3,-0.3 -1,-0.2 0.916 110.3 47.8 -61.2 -41.0 -26.4 -20.2 15.6 48 51 A W H 3< S+ 0 0 11 -4,-0.5 248,-0.3 -3,-0.4 -1,-0.2 0.780 109.4 53.6 -70.8 -23.2 -27.6 -23.0 13.2 49 52 A N H X< S+ 0 0 14 -4,-1.6 3,-0.8 -3,-0.6 -1,-0.2 0.499 83.4 117.7 -89.0 -3.1 -25.7 -21.6 10.3 50 53 A A T << + 0 0 48 -3,-0.9 246,-0.1 -4,-0.7 -3,-0.0 -0.224 66.5 31.7 -66.4 154.2 -22.3 -21.5 12.1 51 54 A G T 3 S+ 0 0 67 1,-0.2 -1,-0.2 245,-0.0 3,-0.1 0.642 80.2 165.6 80.6 12.3 -19.4 -23.5 10.8 52 55 A A < - 0 0 16 -3,-0.8 -1,-0.2 1,-0.1 50,-0.1 -0.273 48.3 -87.2 -61.9 147.0 -20.5 -23.3 7.2 53 56 A P - 0 0 28 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.302 41.3-126.1 -54.4 140.2 -18.0 -24.3 4.6 54 57 A E + 0 0 193 -3,-0.1 2,-0.3 22,-0.0 3,-0.0 -0.796 49.1 134.7 -92.2 126.7 -15.7 -21.5 3.6 55 58 A M - 0 0 38 -2,-0.5 22,-0.0 22,-0.0 50,-0.0 -0.977 59.9 -58.4-158.8 168.1 -15.5 -20.9 -0.1 56 59 A A E -A 75 0A 62 19,-0.6 19,-2.6 -2,-0.3 2,-0.4 -0.267 54.9-174.7 -52.8 127.4 -15.5 -18.3 -2.8 57 60 A T E -A 74 0A 54 17,-0.2 2,-0.4 19,-0.0 17,-0.2 -0.977 9.4-174.7-132.4 139.7 -18.6 -16.2 -2.6 58 61 A R E -A 73 0A 67 15,-2.3 15,-3.6 -2,-0.4 2,-0.4 -1.000 9.9-154.0-138.6 140.2 -19.9 -13.4 -4.9 59 62 A A E +A 72 0A 61 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.941 18.4 171.7-115.3 133.5 -22.9 -11.2 -4.6 60 63 A Y E -A 71 0A 75 11,-1.8 11,-2.2 -2,-0.4 2,-0.4 -0.998 28.9-134.3-138.8 145.1 -24.7 -9.6 -7.6 61 64 A M E -A 70 0A 96 -2,-0.3 9,-0.2 9,-0.2 7,-0.1 -0.802 29.1-163.2 -90.1 134.0 -27.9 -7.6 -8.2 62 65 A V E -A 69 0A 0 7,-2.5 7,-2.5 -2,-0.4 2,-0.2 -0.928 19.3-106.3-124.1 147.9 -29.8 -8.8 -11.2 63 66 A P + 0 0 54 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.451 38.6 165.5 -74.7 140.4 -32.5 -7.2 -13.2 64 67 A T > - 0 0 21 -2,-0.2 3,-2.3 3,-0.1 70,-0.1 -0.965 51.3-107.4-140.3 164.9 -36.2 -8.2 -13.1 65 68 A K T 3 S+ 0 0 159 -2,-0.3 3,-0.1 1,-0.3 69,-0.0 0.656 124.4 52.0 -68.5 -11.7 -39.4 -6.5 -14.3 66 69 A Y T 3 S- 0 0 97 1,-0.5 -1,-0.3 64,-0.1 2,-0.2 0.414 127.4 -90.4 -98.1 0.9 -40.1 -5.9 -10.5 67 70 A G < - 0 0 36 -3,-2.3 -1,-0.5 2,-0.0 2,-0.1 -0.590 68.3 -26.2 112.1-175.9 -36.6 -4.3 -10.0 68 71 A Q - 0 0 116 -2,-0.2 2,-0.4 -5,-0.2 -7,-0.1 -0.381 52.8-160.3 -77.6 144.7 -33.3 -5.6 -9.0 69 72 A V E -A 62 0A 5 -7,-2.5 -7,-2.5 65,-0.1 2,-0.2 -0.976 17.5-122.8-126.1 138.9 -32.9 -8.8 -6.9 70 73 A E E -A 61 0A 63 49,-0.4 49,-2.7 -2,-0.4 2,-0.3 -0.529 29.1-176.1 -78.0 146.0 -29.8 -9.8 -4.9 71 74 A T E -AB 60 118A 0 -11,-2.2 -11,-1.8 47,-0.2 2,-0.4 -0.929 13.8-150.8-136.0 154.6 -28.2 -13.1 -5.6 72 75 A R E -AB 59 117A 40 45,-1.9 45,-2.8 -2,-0.3 2,-0.5 -0.990 8.2-154.7-130.8 120.3 -25.3 -14.9 -3.9 73 76 A L E -AB 58 116A 0 -15,-3.6 -15,-2.3 -2,-0.4 2,-0.6 -0.867 3.1-164.9 -94.2 124.3 -23.0 -17.3 -5.8 74 77 A F E -AB 57 115A 0 41,-3.4 41,-2.2 -2,-0.5 -17,-0.2 -0.951 9.0-170.6-106.8 113.3 -21.1 -20.0 -3.9 75 78 A C E +A 56 0A 22 -19,-2.6 -19,-0.6 -2,-0.6 39,-0.1 -0.846 13.2 175.3-112.1 96.0 -18.3 -21.4 -6.1 76 79 A P + 0 0 31 0, 0.0 -1,-0.1 0, 0.0 37,-0.1 0.734 69.1 5.8 -68.7 -26.5 -16.6 -24.6 -4.7 77 80 A Q S > S- 0 0 56 -21,-0.1 3,-0.5 35,-0.1 37,-0.1 -0.949 71.5-110.1-156.2 167.0 -14.4 -25.3 -7.6 78 81 A P T 3 S+ 0 0 140 0, 0.0 -1,-0.0 0, 0.0 -3,-0.0 0.537 107.6 48.4 -88.9 -3.8 -13.2 -23.8 -10.9 79 82 A D T 3 S+ 0 0 130 33,-0.1 72,-0.1 73,-0.0 0, 0.0 -0.348 72.1 179.1-130.0 53.7 -14.9 -26.3 -13.3 80 83 A S < - 0 0 11 -3,-0.5 33,-0.2 1,-0.1 3,-0.1 -0.274 21.8-150.5 -55.3 131.4 -18.5 -26.6 -12.1 81 84 A P S S- 0 0 39 0, 0.0 2,-0.3 0, 0.0 74,-0.2 0.517 73.3 -5.7 -81.2 -8.3 -20.5 -29.0 -14.2 82 85 A A - 0 0 0 30,-0.1 32,-0.8 72,-0.1 2,-0.5 -0.964 68.8-108.4-170.1 168.4 -23.8 -27.2 -13.6 83 86 A T E -cd 114 156A 0 72,-2.0 74,-2.0 -2,-0.3 2,-0.5 -0.968 22.8-158.3-119.4 126.4 -25.5 -24.4 -11.7 84 87 A L E -cd 115 157A 0 30,-2.8 32,-2.9 -2,-0.5 2,-0.5 -0.873 7.4-150.1-103.9 121.5 -27.9 -25.0 -8.8 85 88 A F E -cd 116 158A 0 72,-3.0 74,-2.6 -2,-0.5 2,-0.5 -0.819 11.8-154.1 -90.8 132.9 -30.4 -22.3 -7.9 86 89 A Y E -cd 117 159A 1 30,-2.7 32,-1.8 -2,-0.5 2,-0.6 -0.914 9.3-169.5-116.6 120.9 -31.4 -22.3 -4.2 87 90 A L E - d 0 160A 0 72,-2.9 74,-0.9 -2,-0.5 81,-0.2 -0.944 20.9-138.3-109.9 117.1 -34.8 -20.9 -3.1 88 91 A H - 0 0 4 -2,-0.6 4,-0.2 30,-0.4 79,-0.1 -0.289 8.6-129.0 -77.3 154.5 -35.1 -20.6 0.7 89 92 A G + 0 0 0 74,-0.2 73,-0.1 75,-0.1 -1,-0.1 -0.074 48.6 129.0 -83.7-173.6 -38.0 -21.4 2.9 90 93 A G S >> S- 0 0 15 71,-0.1 4,-2.3 5,-0.1 3,-1.2 0.544 89.2 -80.4 125.9 24.8 -39.7 -19.3 5.6 91 94 A G T 34 S- 0 0 14 1,-0.3 134,-0.1 2,-0.2 -2,-0.1 0.635 77.4 -76.9 69.9 14.5 -43.5 -19.5 4.7 92 95 A F T 34 S+ 0 0 12 2,-0.3 31,-3.2 -4,-0.2 -1,-0.3 0.193 133.5 70.5 72.2 -5.6 -42.9 -16.7 2.0 93 96 A I T <4 S+ 0 0 11 -3,-1.2 2,-0.3 29,-0.2 -2,-0.2 0.618 97.9 37.3-113.3 -17.5 -42.9 -14.1 4.7 94 97 A L S < S+ 0 0 22 -4,-2.3 -2,-0.3 -53,-0.0 29,-0.1 -0.797 78.4 59.2-128.2 169.3 -39.5 -14.8 6.4 95 98 A G - 0 0 2 -2,-0.3 2,-0.3 -57,-0.2 -5,-0.1 -0.078 40.2-171.0 96.6 160.9 -36.0 -15.9 5.5 96 99 A N > - 0 0 31 -7,-0.1 4,-0.7 -2,-0.1 -7,-0.1 -0.880 51.3 -67.5-166.2-171.7 -33.2 -14.5 3.3 97 100 A L T 4 S+ 0 0 6 -2,-0.3 7,-0.2 1,-0.2 3,-0.1 0.792 128.6 53.3 -68.1 -25.2 -29.8 -15.6 2.0 98 101 A D T >4 S+ 0 0 86 1,-0.2 3,-1.2 2,-0.2 4,-0.3 0.861 100.9 57.3 -77.8 -33.7 -28.3 -15.5 5.5 99 102 A T T 34 S+ 0 0 1 1,-0.3 -1,-0.2 2,-0.1 -2,-0.2 0.748 116.5 37.1 -67.0 -21.7 -30.8 -17.8 7.2 100 103 A H T 3X S+ 0 0 0 -4,-0.7 4,-2.7 -3,-0.1 5,-0.3 0.188 82.6 116.3-117.0 18.5 -29.9 -20.5 4.6 101 104 A D H <> S+ 0 0 32 -3,-1.2 4,-2.5 1,-0.2 5,-0.2 0.900 77.5 44.2 -56.6 -50.3 -26.2 -19.8 4.4 102 105 A R H > S+ 0 0 23 -4,-0.3 4,-2.6 1,-0.2 5,-0.3 0.916 112.2 52.4 -68.4 -38.0 -25.0 -23.1 5.7 103 106 A I H > S+ 0 0 2 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.947 112.7 45.6 -60.1 -49.4 -27.5 -25.2 3.7 104 107 A M H X S+ 0 0 2 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.926 113.5 49.0 -67.0 -39.1 -26.4 -23.5 0.4 105 108 A R H X S+ 0 0 34 -4,-2.5 4,-2.1 -5,-0.3 -1,-0.2 0.907 112.2 47.4 -65.8 -38.1 -22.7 -23.8 1.2 106 109 A L H X S+ 0 0 11 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.895 108.7 55.3 -69.8 -37.8 -22.9 -27.5 2.1 107 110 A L H X S+ 0 0 1 -4,-2.3 4,-2.2 -5,-0.3 6,-0.3 0.918 110.2 46.7 -61.3 -39.2 -25.0 -28.2 -1.1 108 111 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 5,-0.4 0.908 113.4 48.2 -68.7 -40.8 -22.1 -26.6 -3.0 109 112 A S H < S+ 0 0 34 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.911 116.0 42.4 -64.6 -43.9 -19.5 -28.6 -1.1 110 113 A Y H < S+ 0 0 75 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.814 124.6 35.3 -81.6 -27.0 -21.3 -32.0 -1.6 111 114 A S H < S- 0 0 8 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.679 92.2-138.6 -89.3 -25.2 -22.3 -31.4 -5.2 112 115 A Q < + 0 0 81 -4,-2.0 2,-0.4 1,-0.3 -3,-0.2 0.789 64.3 125.8 53.2 34.8 -19.2 -29.5 -6.3 113 116 A C S S- 0 0 0 -5,-0.4 -1,-0.3 -6,-0.3 -2,-0.2 -0.926 73.0-100.9-109.3 145.2 -21.5 -27.3 -8.2 114 117 A T E - 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