==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-OCT-06 2IOF . COMPND 2 MOLECULE: PHOSPHONOACETALDEHYDE HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR K.A.ALLEN,S.D.LAHIRI,G.ZHANG,D.DUNAWAY-MARIANO . 512 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25088.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 343 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 2 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 . 1 0.2 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 . 23 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 16.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.7 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 4 1 1 2 5 2 3 1 0 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 2 6 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 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 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 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 5 A K 0 0 158 0, 0.0 2,-0.5 0, 0.0 252,-0.1 0.000 360.0 360.0 360.0 114.7 -10.4 -16.6 6.9 2 6 A I + 0 0 13 254,-0.4 175,-0.2 1,-0.2 174,-0.1 -0.637 360.0 165.4 -82.8 117.9 -8.3 -13.8 8.4 3 7 A E + 0 0 66 173,-2.6 114,-2.2 -2,-0.5 2,-0.3 0.506 65.3 37.8-105.6 -6.7 -6.6 -11.5 6.0 4 8 A A E -ab 117 177A 0 172,-1.2 174,-2.6 112,-0.2 2,-0.4 -0.990 53.4-158.8-151.5 148.9 -5.7 -8.8 8.5 5 9 A V E -ab 118 178A 0 112,-2.2 114,-2.6 -2,-0.3 2,-0.5 -0.984 10.1-158.9-127.4 134.4 -4.6 -8.0 12.1 6 10 A I E -ab 119 179A 0 172,-2.3 174,-2.4 -2,-0.4 2,-0.3 -0.967 17.2-164.4-113.3 117.5 -5.1 -4.7 13.9 7 11 A F E -ab 120 180A 2 112,-2.2 114,-1.0 -2,-0.5 174,-0.2 -0.790 16.4-132.6-106.8 145.5 -2.7 -4.0 16.9 8 12 A D - 0 0 10 172,-1.8 114,-0.2 -2,-0.3 5,-0.1 -0.266 21.9-136.5 -77.9 173.6 -2.8 -1.5 19.8 9 13 A W S >>>S+ 0 0 1 1,-0.2 5,-2.1 112,-0.2 4,-1.8 0.873 74.0 52.9 -99.3 -64.1 0.5 0.4 20.4 10 14 A A B 345S+f 14 0B 12 1,-0.2 172,-0.2 3,-0.2 -1,-0.2 -0.658 123.0 3.3 -90.2 123.4 1.5 0.7 24.1 11 15 A G T 345S+ 0 0 0 3,-3.3 -1,-0.2 -2,-0.5 4,-0.1 0.346 130.7 61.1 89.4 0.1 1.7 -2.5 26.1 12 16 A T T <45S- 0 0 4 -3,-0.9 -2,-0.2 2,-0.4 -3,-0.1 0.711 127.0 -2.5-119.3 -58.3 0.9 -4.5 23.0 13 17 A T T <5S+ 0 0 3 -4,-1.8 88,-0.9 1,-0.3 2,-0.3 0.621 131.7 32.2-111.8 -18.7 3.6 -3.9 20.5 14 18 A V B + 0 0 45 -2,-1.0 4,-1.1 1,-0.2 5,-0.3 -0.100 41.7 103.4 74.1 -40.2 4.4 3.2 32.3 20 24 A A T 4 S+ 0 0 0 -2,-1.5 -1,-0.2 1,-0.2 4,-0.1 0.775 100.3 23.7 -45.7 -27.1 5.1 6.2 29.9 21 25 A P T >> S+ 0 0 3 0, 0.0 4,-1.3 0, 0.0 3,-1.2 0.791 103.4 83.2-108.2 -36.2 1.9 7.7 31.4 22 26 A L H 3> S+ 0 0 15 1,-0.3 4,-1.4 2,-0.2 3,-0.3 0.774 97.3 40.9 -34.4 -52.3 1.5 6.1 34.8 23 27 A E H 3X S+ 0 0 99 -4,-1.1 4,-1.3 1,-0.2 -1,-0.3 0.793 115.3 52.0 -73.8 -29.1 3.9 8.4 36.7 24 28 A V H <4 S+ 0 0 5 -3,-1.2 4,-0.5 -5,-0.3 -2,-0.2 0.565 109.2 52.8 -82.4 -11.4 2.6 11.4 34.8 25 29 A F H < S+ 0 0 3 -4,-1.3 4,-0.3 -3,-0.3 -2,-0.2 0.779 108.5 47.6 -93.2 -33.4 -0.9 10.4 35.8 26 30 A M H X S+ 0 0 60 -4,-1.4 4,-1.9 -5,-0.2 10,-0.2 0.843 110.7 47.3 -80.5 -34.6 -0.3 10.1 39.6 27 31 A E H X S+ 0 0 97 -4,-1.3 4,-3.3 2,-0.3 5,-0.4 0.986 101.2 59.9 -70.3 -59.4 1.5 13.4 40.3 28 32 A I H 4 S+ 0 0 1 -4,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.773 118.8 38.3 -39.0 -24.8 -0.8 15.8 38.5 29 33 A F H >4>S+ 0 0 2 -4,-0.3 5,-1.1 2,-0.1 3,-0.9 0.774 113.5 51.5 -97.1 -33.3 -3.1 14.3 41.0 30 34 A H H ><5S+ 0 0 135 -4,-1.9 3,-2.6 -3,-0.3 -2,-0.2 0.923 98.5 69.1 -68.1 -41.1 -0.8 14.0 44.0 31 35 A K T 3<5S+ 0 0 88 -4,-3.3 -1,-0.2 1,-0.3 -3,-0.1 0.610 100.6 50.7 -48.4 -16.4 0.1 17.8 43.5 32 36 A R T < 5S- 0 0 65 -3,-0.9 -1,-0.3 -5,-0.4 -2,-0.2 0.154 122.4 -97.3-116.0 20.4 -3.4 18.5 44.6 33 37 A G T < 5S+ 0 0 54 -3,-2.6 2,-0.3 1,-0.3 -3,-0.2 0.233 89.8 113.2 86.7 -14.9 -3.7 16.6 47.8 34 38 A V < - 0 0 3 -5,-1.1 2,-0.4 35,-0.0 -1,-0.3 -0.627 54.3-149.5 -90.3 149.4 -5.5 13.6 46.3 35 39 A A - 0 0 53 -2,-0.3 2,-0.4 -3,-0.1 -8,-0.1 -0.957 11.8-168.6-120.2 137.0 -3.8 10.3 46.1 36 40 A I - 0 0 16 -2,-0.4 2,-0.2 -10,-0.2 -6,-0.1 -0.984 17.2-125.4-128.0 139.9 -4.4 7.7 43.3 37 41 A T >> - 0 0 61 -2,-0.4 4,-3.3 1,-0.1 3,-0.6 -0.482 19.7-123.9 -83.2 144.9 -3.4 4.1 43.0 38 42 A A H 3> S+ 0 0 47 1,-0.3 4,-2.4 2,-0.2 -1,-0.1 0.912 118.8 55.0 -48.1 -35.7 -1.5 2.5 40.2 39 43 A E H 34 S+ 0 0 124 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.916 111.6 41.2 -65.7 -39.6 -4.5 0.3 40.1 40 44 A E H X4 S+ 0 0 30 -3,-0.6 3,-1.2 2,-0.2 -2,-0.2 0.899 115.7 47.0 -74.9 -45.4 -7.0 3.2 39.7 41 45 A A H 3< S+ 0 0 4 -4,-3.3 -2,-0.2 1,-0.3 -1,-0.2 0.934 112.4 53.1 -66.2 -37.6 -5.0 5.3 37.3 42 46 A R T >< S+ 0 0 21 -4,-2.4 3,-0.6 -5,-0.5 -1,-0.3 0.529 91.4 81.1 -73.1 -2.9 -4.4 2.1 35.3 43 47 A K T < S+ 0 0 116 -3,-1.2 141,-0.3 1,-0.2 -1,-0.2 0.983 92.2 40.0 -71.4 -53.6 -8.1 1.4 35.1 44 48 A P T > S+ 0 0 20 0, 0.0 3,-1.2 0, 0.0 -1,-0.2 0.326 83.3 146.3 -81.4 22.4 -9.3 3.7 32.3 45 49 A M T < + 0 0 7 -3,-0.6 140,-0.5 1,-0.2 141,-0.1 -0.160 50.6 43.9 -59.5 134.7 -6.2 3.0 30.1 46 50 A G T 3 S+ 0 0 8 1,-0.3 110,-0.3 139,-0.1 -1,-0.2 0.058 81.6 112.1 120.8 -27.1 -6.8 3.0 26.3 47 51 A L S < S- 0 0 29 -3,-1.2 -1,-0.3 1,-0.2 2,-0.2 -0.005 87.6 -74.1 -66.3 178.8 -9.0 6.1 25.8 48 52 A L >> - 0 0 25 108,-0.3 2,-2.4 1,-0.1 4,-2.4 -0.556 55.5-111.2 -69.8 141.8 -8.0 9.2 24.1 49 53 A K T 34 S+ 0 0 13 74,-1.3 -1,-0.1 1,-0.2 76,-0.1 -0.520 117.4 51.1 -77.2 76.9 -5.7 10.9 26.7 50 54 A I T 3> S+ 0 0 54 -2,-2.4 4,-0.6 33,-0.0 -1,-0.2 -0.015 110.0 47.5-175.8 -35.0 -8.2 13.7 27.2 51 55 A D H <> S+ 0 0 57 -3,-1.6 4,-1.7 2,-0.1 -2,-0.2 0.759 105.7 63.1 -87.0 -34.2 -11.1 11.3 27.8 52 56 A H H >X S+ 0 0 0 -4,-2.4 4,-1.3 2,-0.2 3,-0.6 0.970 102.2 45.4 -53.8 -62.5 -8.8 9.3 30.2 53 57 A V H >> S+ 0 0 2 1,-0.3 3,-0.9 2,-0.2 4,-0.9 0.906 109.7 58.0 -49.3 -48.3 -8.3 12.0 32.9 54 58 A R H >X S+ 0 0 70 -4,-0.6 3,-1.2 1,-0.3 4,-1.1 0.897 102.8 52.4 -51.7 -43.7 -12.0 12.8 32.7 55 59 A A H << S+ 0 0 24 -4,-1.7 -1,-0.3 -3,-0.6 -2,-0.2 0.790 103.0 59.2 -66.1 -24.9 -12.8 9.2 33.6 56 60 A L H X< S+ 0 0 1 -4,-1.3 3,-0.5 -3,-0.9 -1,-0.3 0.730 103.6 51.6 -76.8 -16.8 -10.5 9.7 36.6 57 61 A T H << S+ 0 0 13 -3,-1.2 -2,-0.2 -4,-0.9 -1,-0.2 0.739 104.7 56.7 -87.3 -21.7 -12.8 12.5 37.8 58 62 A E T 3< S+ 0 0 149 -4,-1.1 -1,-0.2 4,-0.1 -2,-0.2 0.266 78.5 109.9 -94.1 11.9 -15.9 10.4 37.6 59 63 A M <> - 0 0 39 -3,-0.5 4,-2.8 1,-0.1 5,-0.4 -0.779 68.8-137.7 -85.4 121.1 -14.6 7.7 39.9 60 64 A P H > S+ 0 0 103 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.835 100.3 50.7 -51.5 -39.0 -16.5 7.8 43.1 61 65 A R H 4 S+ 0 0 117 2,-0.2 4,-0.2 1,-0.2 -3,-0.0 0.957 115.4 43.6 -64.0 -47.1 -13.5 7.3 45.4 62 66 A I H >4 S+ 0 0 2 -3,-0.2 3,-1.5 1,-0.2 4,-0.4 0.904 114.0 48.2 -60.0 -49.8 -11.6 10.1 43.7 63 67 A A H >X S+ 0 0 16 -4,-2.8 3,-1.6 1,-0.3 4,-1.5 0.888 101.8 66.0 -60.9 -40.4 -14.5 12.6 43.5 64 68 A S T 3< S+ 0 0 78 -4,-2.0 -1,-0.3 -5,-0.4 -2,-0.2 0.638 109.8 38.9 -57.8 -12.1 -15.1 11.9 47.2 65 69 A E T <> S+ 0 0 72 -3,-1.5 4,-1.1 -4,-0.2 -1,-0.3 0.473 105.6 61.0-118.5 -1.8 -11.8 13.5 47.7 66 70 A W T <4 S+ 0 0 5 -3,-1.6 -2,-0.2 -4,-0.4 -3,-0.2 0.487 112.2 45.7 -91.5 -11.3 -12.1 16.3 45.1 67 71 A N T < S+ 0 0 87 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.442 108.6 56.3-103.6 -9.1 -15.0 17.3 47.3 68 72 A R T 4 S+ 0 0 207 -5,-0.2 -2,-0.2 1,-0.1 -3,-0.1 0.808 117.2 32.3 -91.9 -33.5 -12.9 16.8 50.5 69 73 A V S < S+ 0 0 75 -4,-1.1 2,-0.3 1,-0.2 -2,-0.1 0.408 138.4 17.1 -99.9 -2.3 -10.2 19.2 49.6 70 74 A F S S- 0 0 57 1,-0.2 -1,-0.2 2,-0.1 0, 0.0 -0.946 70.5-133.4-158.9 145.8 -12.5 21.4 47.6 71 75 A R S S+ 0 0 219 -2,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.459 81.8 84.9 -68.0-126.7 -16.4 21.7 47.7 72 76 A Q S S- 0 0 119 -5,-0.1 -2,-0.1 2,-0.0 3,-0.0 0.700 82.1-124.1 46.2 127.3 -16.9 21.7 43.8 73 77 A L - 0 0 108 1,-0.1 2,-0.1 -6,-0.1 -2,-0.1 -0.713 54.4 -86.3 -88.6 158.9 -17.0 18.4 41.9 74 78 A P - 0 0 16 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.454 60.0-179.6 -68.9 146.8 -14.2 18.8 39.4 75 79 A T >> - 0 0 90 -2,-0.1 3,-2.7 -3,-0.0 2,-2.2 -0.871 45.8 -46.3-137.5 173.8 -15.4 20.6 36.2 76 80 A E T 34 S+ 0 0 118 1,-0.3 0, 0.0 -2,-0.3 0, 0.0 -0.063 132.2 34.2 -48.1 72.6 -14.0 21.8 32.9 77 81 A A T 3> S+ 0 0 43 -2,-2.2 4,-0.7 0, 0.0 5,-0.4 -0.109 107.7 61.7 172.8 -43.1 -10.8 23.4 34.1 78 82 A D H <> S+ 0 0 30 -3,-2.7 4,-0.7 1,-0.2 -2,-0.2 0.797 119.8 38.4 -64.9 -22.2 -10.0 21.1 37.0 79 83 A I H X S+ 0 0 9 -4,-1.4 4,-0.9 2,-0.1 -1,-0.2 0.783 114.2 46.9 -98.9 -30.7 -9.9 19.0 33.8 80 84 A Q H 4 S+ 0 0 85 -5,-0.3 4,-0.3 2,-0.1 -2,-0.1 0.277 113.5 51.7-101.7 20.4 -8.3 21.1 31.1 81 85 A E H X S+ 0 0 104 -4,-0.7 4,-2.2 2,-0.1 5,-0.3 0.739 104.2 50.0-109.8 -59.5 -5.5 22.1 33.3 82 86 A M H X S+ 0 0 0 -4,-0.7 4,-2.1 -5,-0.4 -2,-0.1 0.889 115.9 49.7 -46.2 -39.2 -4.3 18.8 34.7 83 87 A Y H X S+ 0 0 29 -4,-0.9 4,-2.6 2,-0.2 5,-0.3 0.968 104.0 54.5 -61.9 -57.9 -4.3 17.8 31.0 84 88 A E H > S+ 0 0 142 -4,-0.3 4,-0.9 1,-0.3 -1,-0.2 0.843 114.9 44.6 -44.7 -36.7 -2.3 20.9 29.8 85 89 A E H X S+ 0 0 58 -4,-2.2 4,-2.6 2,-0.2 -1,-0.3 0.865 106.5 58.7 -75.8 -43.9 0.3 19.8 32.4 86 90 A F H X S+ 0 0 0 -4,-2.1 4,-3.1 -5,-0.3 5,-0.3 0.954 105.2 49.0 -52.4 -55.4 0.1 16.2 31.4 87 91 A E H X S+ 0 0 38 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.838 110.4 53.5 -59.2 -32.0 1.2 16.9 27.8 88 92 A E H < S+ 0 0 154 -4,-0.9 -1,-0.2 -5,-0.3 -2,-0.2 0.950 114.8 37.8 -65.7 -51.9 4.0 19.1 29.1 89 93 A I H >< S+ 0 0 50 -4,-2.6 3,-0.8 1,-0.2 4,-0.3 0.885 121.2 45.9 -67.6 -37.7 5.5 16.4 31.4 90 94 A L H >X S+ 0 0 2 -4,-3.1 4,-2.5 -5,-0.2 3,-2.2 0.919 103.3 61.4 -70.9 -45.0 4.8 13.6 28.9 91 95 A F T 3< S+ 0 0 69 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.1 0.443 99.4 62.4 -60.2 -1.5 6.2 15.4 25.8 92 96 A A T <4 S+ 0 0 75 -3,-0.8 -1,-0.3 -4,-0.1 -2,-0.2 0.612 117.5 20.1 -99.3 -20.1 9.5 15.4 27.7 93 97 A I T X4 S+ 0 0 28 -3,-2.2 3,-1.9 -4,-0.3 4,-0.2 0.700 83.3 110.4-122.4 -22.2 9.9 11.7 27.9 94 98 A L G >< S+ 0 0 1 -4,-2.5 3,-3.3 1,-0.3 -3,-0.1 0.650 72.3 65.9 -19.4 -59.4 7.8 10.0 25.2 95 99 A P G 3 S+ 0 0 65 0, 0.0 -1,-0.3 0, 0.0 3,-0.3 0.349 91.2 67.9 -55.9 6.5 10.8 8.8 23.0 96 100 A R G < S+ 0 0 184 -3,-1.9 -2,-0.2 1,-0.2 3,-0.1 0.567 98.4 48.8-100.7 -13.0 11.8 6.6 25.9 97 101 A Y S < S+ 0 0 31 -3,-3.3 -1,-0.2 -4,-0.2 -81,-0.1 -0.304 77.9 98.4-120.6 45.9 8.8 4.4 25.5 98 102 A A + 0 0 0 -3,-0.3 41,-0.2 -83,-0.1 -1,-0.1 -0.284 54.0 121.9-121.4 43.2 8.9 3.7 21.7 99 103 A S - 0 0 50 -3,-0.1 -84,-3.0 41,-0.1 2,-0.1 -0.945 66.7-113.4-114.7 123.9 10.7 0.3 22.1 100 104 A P B -G 14 0B 24 0, 0.0 -86,-0.3 0, 0.0 3,-0.2 -0.263 35.6-106.0 -54.2 120.2 9.1 -3.0 20.8 101 105 A I > - 0 0 20 -88,-0.9 3,-1.3 1,-0.2 4,-0.3 -0.179 62.5 -76.8 -45.4 134.5 8.1 -5.5 23.4 102 106 A N T 3 S+ 0 0 118 1,-0.2 -1,-0.2 2,-0.1 -88,-0.0 -0.080 111.5 2.4 -48.1 125.3 10.7 -8.2 23.2 103 107 A G T 3 S+ 0 0 12 -3,-0.2 -1,-0.2 143,-0.0 4,-0.2 0.681 90.7 114.0 72.8 29.0 10.3 -10.5 20.2 104 108 A V S X> S+ 0 0 9 -3,-1.3 4,-2.2 2,-0.2 3,-1.3 0.797 73.0 57.8 -92.6 -33.3 7.3 -9.0 18.5 105 109 A K H 3> S+ 0 0 88 -4,-0.3 4,-1.4 1,-0.3 5,-0.2 0.933 99.9 62.7 -57.7 -43.1 9.1 -7.9 15.4 106 110 A E H 34 S+ 0 0 119 1,-0.2 4,-0.3 2,-0.2 -1,-0.3 0.720 107.6 42.1 -53.8 -25.4 9.9 -11.6 15.1 107 111 A V H X> S+ 0 0 10 -3,-1.3 4,-1.4 -4,-0.2 3,-1.4 0.918 107.3 58.0 -86.3 -51.5 6.2 -12.3 14.8 108 112 A I H 3X S+ 0 0 8 -4,-2.2 4,-0.9 1,-0.3 -2,-0.2 0.672 103.1 53.7 -53.3 -23.1 5.2 -9.5 12.5 109 113 A A H 3X S+ 0 0 60 -4,-1.4 4,-1.7 2,-0.2 -1,-0.3 0.771 107.5 51.9 -85.3 -24.1 7.7 -10.6 9.8 110 114 A S H <4 S+ 0 0 54 -3,-1.4 -2,-0.2 -4,-0.3 -1,-0.2 0.752 108.6 50.1 -82.1 -21.6 6.2 -14.1 9.8 111 115 A L H ><>S+ 0 0 0 -4,-1.4 5,-1.4 2,-0.1 3,-0.7 0.801 110.0 51.9 -84.5 -29.2 2.7 -12.8 9.3 112 116 A R H ><5S+ 0 0 82 -4,-0.9 3,-3.0 1,-0.2 -2,-0.2 0.967 102.9 53.3 -73.5 -52.0 3.8 -10.6 6.4 113 117 A E T 3<5S+ 0 0 183 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.365 103.5 62.6 -64.8 8.5 5.5 -13.2 4.3 114 118 A R T < 5S- 0 0 108 -3,-0.7 -1,-0.3 2,-0.2 -2,-0.2 0.128 122.5-108.7-115.8 13.9 2.3 -15.1 4.7 115 119 A G T < 5S+ 0 0 61 -3,-3.0 -3,-0.2 1,-0.2 -2,-0.1 0.248 70.6 139.9 78.0 -10.0 0.4 -12.3 2.8 116 120 A I < - 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0 0 29 4,-0.0 7,-0.3 3,-0.0 2,-0.1 -0.969 64.0-106.5-167.9 176.0 -14.2 9.4 18.7 155 159 A G > - 0 0 4 -2,-0.3 3,-2.5 1,-0.2 5,-0.1 -0.466 61.2 -14.7-111.6-175.8 -11.9 6.8 20.3 156 160 A R T 3 S+ 0 0 4 -34,-0.5 -108,-0.3 1,-0.3 -1,-0.2 -0.261 120.3 45.3 -48.1 132.7 -12.0 3.3 21.9 157 161 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.3 0, 0.0 35,-0.1 -0.955 103.0 81.7 -69.0 -13.4 -14.9 2.2 22.7 158 162 A Y S < S- 0 0 98 -3,-2.5 3,-0.4 1,-0.1 4,-0.2 -0.282 70.7-141.8 -67.2 143.0 -16.2 3.4 19.3 159 163 A P S >> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 3,-0.7 0.515 75.0 101.4 -81.4 -2.8 -15.6 1.2 16.2 160 164 A W H 3> S+ 0 0 5 1,-0.2 4,-2.1 2,-0.2 -5,-0.1 0.861 78.1 52.2 -49.8 -49.7 -14.9 4.1 13.8 161 165 A M H 3> S+ 0 0 0 -3,-0.4 4,-2.1 -7,-0.3 -1,-0.2 0.851 112.5 46.8 -58.8 -34.8 -11.1 3.8 13.7 162 166 A C H <> S+ 0 0 1 -3,-0.7 4,-2.4 -4,-0.2 5,-0.2 0.934 105.9 55.9 -73.6 -46.6 -11.3 0.0 12.8 163 167 A Y H X S+ 0 0 2 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.951 108.2 53.7 -51.0 -41.5 -13.9 0.5 10.1 164 168 A K H X S+ 0 0 59 -4,-2.1 4,-3.0 1,-0.2 5,-0.3 0.957 103.1 51.9 -56.4 -57.6 -11.3 2.9 8.7 165 169 A N H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 5,-0.3 0.927 112.0 49.2 -41.4 -50.9 -8.5 0.4 8.7 166 170 A A H X>S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 5,-0.8 0.914 108.6 51.4 -53.8 -51.2 -10.8 -1.9 6.8 167 171 A M H <5S+ 0 0 28 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.921 118.3 40.5 -53.5 -46.1 -11.7 0.8 4.3 168 172 A E H <5S+ 0 0 107 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.649 115.1 46.6 -81.0 -19.5 -8.0 1.4 3.8 169 173 A L H <5S- 0 0 27 -4,-2.2 -2,-0.2 -5,-0.3 -3,-0.2 0.710 103.1-123.6 -96.2 -19.1 -6.6 -2.1 3.8 170 174 A G T <5 + 0 0 50 -4,-2.2 2,-0.4 -5,-0.3 -3,-0.1 0.702 60.5 138.2 85.8 26.7 -9.2 -3.6 1.4 171 175 A V < - 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