==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-AUG-11 3TG2 . COMPND 2 MOLECULE: VIBRIOBACTIN-SPECIFIC ISOCHORISMATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR S.LIU,C.ZHANG,B.NIU,N.LI,X.LIU,M.LIU,T.WEI,D.ZHU,Y.HUANG,S.X . 205 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9600.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 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 . 14 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 57 27.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.9 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 2 1 0 0 2 0 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 2 0 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 2 A A 0 0 112 0, 0.0 92,-0.1 0, 0.0 91,-0.1 0.000 360.0 360.0 360.0 163.3 43.3 -27.2 -17.7 2 3 A I - 0 0 15 90,-0.2 3,-0.0 1,-0.1 2,-0.0 -0.717 360.0-125.9 -73.2 128.8 39.9 -25.7 -16.8 3 4 A P - 0 0 53 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.331 20.2 -98.7 -72.5 160.3 37.6 -28.6 -17.6 4 5 A K - 0 0 185 1,-0.0 2,-0.6 39,-0.0 39,-0.2 -0.750 55.1-131.5 -67.0 116.9 34.5 -28.5 -19.8 5 6 A I B -a 43 0A 13 37,-3.0 39,-0.5 -2,-0.7 171,-0.1 -0.692 11.9-137.2 -91.4 117.0 32.2 -28.0 -16.9 6 7 A A - 0 0 77 -2,-0.6 -1,-0.0 169,-0.3 36,-0.0 -0.378 35.2 -91.9 -67.0 147.7 29.2 -30.3 -16.7 7 8 A S + 0 0 76 -2,-0.1 -1,-0.1 169,-0.1 170,-0.1 -0.269 53.3 165.4 -60.3 142.7 25.9 -28.7 -15.7 8 9 A Y - 0 0 15 40,-1.0 2,-0.3 -3,-0.1 -3,-0.0 -0.976 37.5-100.5-155.5 156.0 24.9 -28.8 -12.1 9 10 A P - 0 0 69 0, 0.0 3,-0.1 0, 0.0 38,-0.0 -0.608 39.1-109.4 -83.6 137.1 22.4 -27.0 -9.8 10 11 A L - 0 0 22 -2,-0.3 160,-0.1 1,-0.1 163,-0.1 -0.373 43.7-103.0 -58.5 138.3 23.5 -24.0 -7.7 11 12 A P - 0 0 8 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.371 34.5-177.1 -59.6 138.7 23.5 -25.0 -4.0 12 13 A V + 0 0 134 -3,-0.1 2,-0.3 -2,-0.1 158,-0.1 0.738 69.3 69.2-101.3 -40.6 20.5 -23.7 -2.0 13 14 A S S S- 0 0 90 156,-0.1 -1,-0.0 183,-0.0 0, 0.0 -0.626 71.4-168.3 -79.5 135.5 21.7 -25.1 1.4 14 15 A L - 0 0 47 -2,-0.3 3,-0.1 180,-0.1 182,-0.1 -0.859 25.1 -95.4-125.2 155.8 24.7 -23.3 2.7 15 16 A P - 0 0 35 0, 0.0 2,-0.2 0, 0.0 179,-0.2 -0.319 44.1-102.8 -62.6 153.3 27.1 -24.0 5.6 16 17 A T - 0 0 134 1,-0.1 2,-0.3 177,-0.1 3,-0.0 -0.514 38.0-123.7 -71.6 145.7 26.6 -22.4 8.9 17 18 A N - 0 0 43 -2,-0.2 172,-0.1 2,-0.1 176,-0.1 -0.732 8.4-151.1 -92.2 143.3 28.9 -19.5 9.7 18 19 A K S S+ 0 0 155 170,-1.1 2,-0.3 -2,-0.3 -1,-0.1 0.632 84.4 63.3 -78.4 -20.3 31.2 -19.3 12.7 19 20 A V S S- 0 0 43 173,-0.2 -2,-0.1 169,-0.2 173,-0.0 -0.775 70.5-147.2-109.2 156.4 30.9 -15.5 12.6 20 21 A D + 0 0 149 -2,-0.3 -1,-0.1 2,-0.1 173,-0.0 0.182 46.6 145.3-108.2 21.2 27.8 -13.3 13.0 21 22 A W - 0 0 60 1,-0.0 2,-0.4 0, 0.0 -2,-0.1 -0.179 30.4-160.6 -60.7 148.2 28.9 -10.6 10.6 22 23 A R - 0 0 187 181,-0.1 2,-0.2 182,-0.0 -2,-0.1 -0.981 26.4-103.8-130.6 141.2 26.2 -8.8 8.6 23 24 A I - 0 0 7 -2,-0.4 2,-0.5 2,-0.0 3,-0.0 -0.443 33.4-163.7 -65.3 133.6 26.7 -6.8 5.4 24 25 A D >> - 0 0 68 -2,-0.2 3,-2.2 1,-0.1 4,-1.4 -0.990 17.0-144.7-123.4 119.1 26.5 -3.0 6.1 25 26 A A T 34 S+ 0 0 22 -2,-0.5 -1,-0.1 178,-0.3 179,-0.1 0.711 101.2 57.0 -59.9 -24.1 25.9 -0.8 3.0 26 27 A S T 34 S+ 0 0 81 1,-0.2 -1,-0.3 43,-0.1 -3,-0.0 0.655 116.7 34.0 -77.9 -15.0 28.2 1.9 4.6 27 28 A R T <4 S+ 0 0 73 -3,-2.2 112,-1.7 110,-0.1 111,-0.9 0.574 101.6 91.1-110.2 -18.6 31.1 -0.6 4.8 28 29 A A E < -b 139 0B 0 -4,-1.4 2,-0.4 110,-0.2 112,-0.2 -0.525 43.8-168.5-101.5 154.8 30.8 -2.9 1.8 29 30 A V E -b 140 0B 0 110,-1.7 112,-3.1 -2,-0.2 2,-0.6 -0.986 22.8-133.9-127.5 140.0 32.0 -3.2 -1.7 30 31 A L E -bc 141 71B 2 40,-2.7 42,-2.9 -2,-0.4 2,-0.5 -0.885 18.2-161.5 -96.6 119.4 30.6 -5.8 -4.2 31 32 A L E -bc 142 72B 2 110,-3.4 112,-2.0 -2,-0.6 2,-0.7 -0.891 8.7-163.9 -99.1 127.4 33.2 -7.7 -6.2 32 33 A I E -bc 143 73B 0 40,-2.7 42,-1.8 -2,-0.5 2,-0.6 -0.948 25.2-150.9-107.5 104.8 32.1 -9.4 -9.4 33 34 A H E -bc 144 74B 1 110,-2.9 112,-2.1 -2,-0.7 42,-0.1 -0.745 53.3 -32.7 -98.2 115.5 35.1 -11.7 -9.9 34 35 A N + 0 0 9 40,-0.8 2,-1.6 -2,-0.6 -1,-0.2 0.732 69.6 159.5 55.1 37.9 36.3 -12.9 -13.4 35 36 A M + 0 0 0 39,-0.4 68,-2.7 -3,-0.3 2,-0.2 -0.256 27.7 143.9 -84.0 53.0 32.9 -13.0 -15.0 36 37 A Q B > -G 102 0C 1 -2,-1.6 4,-2.5 66,-0.3 3,-0.5 -0.598 66.3-114.1 -90.0 153.2 34.5 -12.8 -18.4 37 38 A E H > S+ 0 0 67 64,-2.7 4,-2.3 1,-0.2 63,-0.2 0.888 115.3 60.4 -48.1 -44.2 33.4 -14.6 -21.6 38 39 A Y H 4 S+ 0 0 40 61,-2.5 -1,-0.2 63,-0.2 4,-0.1 0.905 111.8 35.2 -55.1 -49.6 36.6 -16.7 -21.4 39 40 A F H >4 S+ 0 0 14 -3,-0.5 3,-1.1 60,-0.2 -1,-0.2 0.844 116.4 53.0 -76.6 -37.0 35.8 -18.2 -18.0 40 41 A V H >< S+ 0 0 3 -4,-2.5 3,-2.1 1,-0.2 -2,-0.2 0.833 96.8 68.5 -69.0 -29.8 32.1 -18.5 -18.4 41 42 A H T 3< S+ 0 0 95 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.526 79.5 75.6 -74.6 -2.8 32.4 -20.4 -21.7 42 43 A Y T < S+ 0 0 52 -3,-1.1 -37,-3.0 -4,-0.1 -1,-0.3 0.621 99.5 56.0 -75.9 -12.1 33.9 -23.4 -20.0 43 44 A F B < S-a 5 0A 13 -3,-2.1 2,-0.8 -39,-0.2 -37,-0.1 -0.750 100.2-108.1-100.3 160.5 30.2 -23.9 -19.0 44 45 A D > - 0 0 101 -39,-0.5 3,-1.9 -2,-0.3 6,-0.4 -0.844 33.5-153.2 -77.5 111.3 27.2 -24.2 -21.2 45 46 A S T 3 S+ 0 0 52 -2,-0.8 -1,-0.1 1,-0.3 -4,-0.0 0.675 90.2 58.7 -68.9 -15.3 25.8 -20.8 -20.3 46 47 A Q T 3 S+ 0 0 171 4,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.522 100.6 70.5 -88.1 -4.9 22.2 -21.9 -21.1 47 48 A A S X S- 0 0 23 -3,-1.9 3,-1.9 1,-0.1 -39,-0.1 -0.812 92.7 -51.0-113.2 152.1 22.5 -24.7 -18.5 48 49 A E T 3 S+ 0 0 110 1,-0.3 -40,-1.0 -2,-0.3 -4,-0.2 -0.234 114.5 28.1 -50.2 142.0 22.5 -24.6 -14.7 49 50 A P T 3> S+ 0 0 1 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 -0.968 113.7 63.6 -93.1 8.7 24.2 -23.1 -12.8 50 51 A I H <> S+ 0 0 0 -3,-1.9 4,-2.8 -6,-0.4 5,-0.3 0.909 96.9 50.4 -72.0 -46.1 24.8 -20.2 -15.1 51 52 A P H > S+ 0 0 61 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.932 118.3 40.9 -56.1 -44.2 21.3 -18.7 -15.7 52 53 A S H > S+ 0 0 52 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.872 112.6 54.9 -73.0 -35.0 20.6 -18.6 -11.9 53 54 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.950 111.0 45.7 -56.9 -50.4 24.2 -17.4 -11.2 54 55 A I H X S+ 0 0 23 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.930 111.7 51.0 -61.2 -46.6 23.7 -14.5 -13.6 55 56 A K H X S+ 0 0 90 -4,-2.2 4,-2.4 -5,-0.3 -1,-0.2 0.919 111.5 48.5 -57.2 -46.3 20.3 -13.6 -12.2 56 57 A H H X S+ 0 0 27 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.918 112.8 46.2 -63.3 -45.0 21.6 -13.6 -8.7 57 58 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.923 112.0 52.3 -65.2 -40.2 24.6 -11.4 -9.5 58 59 A Q H X S+ 0 0 86 -4,-2.9 4,-2.2 -5,-0.2 -2,-0.2 0.913 111.1 47.6 -56.6 -46.8 22.4 -9.0 -11.5 59 60 A Q H X S+ 0 0 74 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.912 112.4 48.1 -63.8 -44.3 20.0 -8.7 -8.6 60 61 A L H X S+ 0 0 2 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.901 110.7 51.6 -63.9 -40.5 22.9 -8.1 -6.1 61 62 A K H X S+ 0 0 20 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.930 111.1 47.5 -61.5 -44.5 24.4 -5.5 -8.4 62 63 A A H X S+ 0 0 43 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.911 114.7 46.0 -63.9 -42.5 21.1 -3.6 -8.7 63 64 A H H X S+ 0 0 75 -4,-2.5 4,-1.6 2,-0.2 -1,-0.2 0.882 110.7 53.6 -67.5 -38.8 20.6 -3.8 -4.9 64 65 A A H X>S+ 0 0 0 -4,-2.8 5,-2.7 -5,-0.2 4,-0.8 0.949 108.8 49.1 -59.6 -48.4 24.1 -2.6 -4.3 65 66 A K H ><5S+ 0 0 120 -4,-2.5 3,-1.1 1,-0.2 -2,-0.2 0.922 110.8 49.9 -55.4 -48.2 23.7 0.4 -6.5 66 67 A Q H 3<5S+ 0 0 148 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.802 113.7 46.5 -62.8 -28.2 20.4 1.3 -4.8 67 68 A A H 3<5S- 0 0 38 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.462 117.1-108.9 -95.1 -3.3 22.1 1.0 -1.4 68 69 A G T <<5 + 0 0 45 -3,-1.1 -3,-0.2 -4,-0.8 -2,-0.1 0.706 66.7 147.5 81.1 22.4 25.2 3.0 -2.3 69 70 A I < - 0 0 5 -5,-2.7 -1,-0.3 -6,-0.2 -40,-0.2 -0.809 47.7-124.9 -89.6 120.4 27.6 0.0 -2.3 70 71 A P - 0 0 42 0, 0.0 -40,-2.7 0, 0.0 2,-0.4 -0.348 20.4-140.7 -61.5 148.5 30.4 0.4 -4.9 71 72 A V E -c 30 0B 6 40,-0.2 42,-1.3 -42,-0.2 2,-0.4 -0.932 17.6-173.7-115.0 135.4 30.8 -2.3 -7.5 72 73 A V E -cd 31 113B 1 -42,-2.9 -40,-2.7 -2,-0.4 2,-0.3 -0.978 5.6-159.2-128.4 138.7 34.2 -3.6 -8.7 73 74 A Y E -cd 32 114B 2 40,-2.8 42,-3.2 -2,-0.4 2,-0.4 -0.858 4.2-151.8-111.3 149.2 35.0 -6.1 -11.4 74 75 A T E +cd 33 115B 0 -42,-1.8 -40,-0.8 -2,-0.3 -39,-0.4 -0.958 19.1 170.0-114.5 147.4 38.1 -8.2 -12.0 75 76 A A E - d 0 116B 21 40,-1.7 42,-2.4 -2,-0.4 25,-0.1 -0.966 29.9-126.7-154.2 133.1 39.2 -9.3 -15.5 76 77 A Q - 0 0 23 -2,-0.3 2,-0.2 40,-0.2 42,-0.1 -0.601 30.2-124.3 -75.5 141.6 42.4 -10.9 -16.8 77 78 A P - 0 0 38 0, 0.0 3,-0.4 0, 0.0 19,-0.1 -0.555 29.3-102.9 -84.9 151.0 44.0 -9.2 -19.7 78 79 A A S S+ 0 0 38 1,-0.2 19,-0.3 -2,-0.2 18,-0.1 -0.351 93.0 12.0 -68.3 151.0 44.7 -11.1 -23.0 79 80 A N S S- 0 0 115 17,-2.5 -1,-0.2 1,-0.2 18,-0.1 0.909 80.8-154.9 52.0 56.2 48.1 -12.4 -23.9 80 81 A Q - 0 0 13 -3,-0.4 -1,-0.2 16,-0.4 -2,-0.0 -0.344 23.4-105.8 -62.7 134.6 49.9 -11.9 -20.7 81 82 A D >> - 0 0 72 1,-0.1 4,-2.7 -2,-0.1 3,-0.8 -0.404 28.1-127.5 -56.1 130.8 53.6 -11.5 -20.9 82 83 A P H 3> S+ 0 0 97 0, 0.0 4,-2.2 0, 0.0 7,-0.2 0.836 108.9 54.8 -56.4 -33.4 55.2 -14.8 -19.6 83 84 A A H 34 S+ 0 0 79 2,-0.2 4,-0.1 1,-0.2 -2,-0.1 0.857 113.3 41.9 -67.4 -34.3 57.4 -12.9 -17.1 84 85 A E H <4 S+ 0 0 78 -3,-0.8 -1,-0.2 1,-0.2 3,-0.1 0.853 115.3 48.6 -78.6 -37.2 54.3 -11.2 -15.6 85 86 A R H >< S+ 0 0 9 -4,-2.7 3,-1.5 1,-0.2 -2,-0.2 0.832 87.4 160.3 -72.8 -33.0 52.1 -14.3 -15.7 86 87 A A T >< + 0 0 41 -4,-2.2 3,-1.6 -5,-0.3 4,-0.3 -0.135 61.1 5.4 54.7-132.0 55.0 -16.3 -14.1 87 88 A L T >> S+ 0 0 129 1,-0.3 3,-1.2 2,-0.2 4,-0.5 0.685 114.0 78.3 -69.1 -18.0 54.1 -19.6 -12.4 88 89 A L H X> S+ 0 0 20 -3,-1.5 4,-2.3 1,-0.3 3,-1.5 0.849 86.4 62.8 -52.4 -36.4 50.5 -19.6 -13.4 89 90 A S H <> S+ 0 0 34 -3,-1.6 4,-1.8 1,-0.3 -1,-0.3 0.809 94.2 60.3 -63.6 -28.3 51.6 -20.8 -16.9 90 91 A D H <4 S+ 0 0 132 -3,-1.2 -1,-0.3 -4,-0.3 -2,-0.2 0.667 116.3 32.9 -71.1 -18.5 53.0 -24.0 -15.3 91 92 A F H << S+ 0 0 150 -3,-1.5 -2,-0.2 -4,-0.5 -1,-0.2 0.708 136.6 16.7-102.6 -30.5 49.4 -24.8 -14.1 92 93 A W H < S- 0 0 74 -4,-2.3 3,-0.5 1,-0.3 -3,-0.2 0.412 97.4-118.9-129.9 -3.0 47.2 -23.4 -16.8 93 94 A G < - 0 0 25 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 -0.368 64.4 -34.8 83.9-169.6 49.3 -22.7 -19.9 94 95 A P S S- 0 0 109 0, 0.0 -14,-0.3 0, 0.0 -1,-0.2 0.640 89.4-134.8 -68.3 -14.3 49.8 -19.3 -21.6 95 96 A G - 0 0 25 -3,-0.5 -16,-0.1 -6,-0.1 -17,-0.0 -0.102 43.1 -14.9 87.3 177.3 46.3 -18.1 -20.7 96 97 A L - 0 0 3 1,-0.1 -17,-2.5 -3,-0.1 -16,-0.4 -0.097 38.4-178.2 -61.4 147.1 43.5 -16.3 -22.6 97 98 A S S S- 0 0 71 -19,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.353 73.3 -6.0-118.3 -4.1 44.1 -14.6 -25.8 98 99 A E S S+ 0 0 131 1,-0.1 -1,-0.1 -21,-0.1 -60,-0.1 -0.891 91.6 82.0-171.0-171.4 40.6 -13.2 -26.4 99 100 A E + 0 0 67 -2,-0.3 -61,-2.5 -62,-0.1 -60,-0.2 0.835 56.3 142.7 60.4 36.0 37.1 -13.5 -24.8 100 101 A T + 0 0 59 -63,-0.2 -1,-0.1 -64,-0.1 3,-0.1 0.687 29.6 106.5 -80.6 -19.4 38.2 -10.8 -22.3 101 102 A A S S- 0 0 48 -65,-0.1 -64,-2.7 1,-0.1 -63,-0.2 -0.293 78.7-109.4 -63.6 146.0 34.9 -8.9 -22.1 102 103 A I B -G 36 0C 18 -66,-0.3 -66,-0.3 1,-0.1 -1,-0.1 -0.497 52.6 -90.3 -63.5 139.2 32.7 -9.1 -19.0 103 104 A I > - 0 0 14 -68,-2.7 3,-2.1 -2,-0.2 -1,-0.1 -0.278 37.6-118.4 -59.1 141.2 29.6 -11.1 -20.0 104 105 A A G > S+ 0 0 80 1,-0.3 3,-2.1 2,-0.2 -1,-0.1 0.813 108.8 62.1 -55.4 -40.2 26.9 -8.8 -21.3 105 106 A P G 3 S+ 0 0 65 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.740 112.9 39.9 -60.6 -18.1 24.3 -9.5 -18.7 106 107 A L G < S+ 0 0 3 -3,-2.1 -2,-0.2 -71,-0.2 -3,-0.1 -0.006 85.3 166.2-115.0 25.2 26.7 -8.2 -16.1 107 108 A A < - 0 0 52 -3,-2.1 2,-0.1 1,-0.1 -3,-0.1 -0.117 38.2-118.9 -47.3 126.9 28.0 -5.3 -18.1 108 109 A P - 0 0 33 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.418 26.7-140.0 -64.1 142.7 30.0 -2.8 -16.0 109 110 A E > - 0 0 88 -2,-0.1 3,-1.8 4,-0.1 0, 0.0 -0.406 32.6 -89.0 -97.8 176.4 28.6 0.7 -15.9 110 111 A S T 3 S+ 0 0 137 1,-0.3 -1,-0.0 -2,-0.1 0, 0.0 0.812 125.4 44.5 -63.8 -31.6 30.5 4.0 -16.0 111 112 A G T 3 S+ 0 0 66 2,-0.1 2,-0.6 0, 0.0 -1,-0.3 0.353 89.1 102.5 -92.1 4.0 31.0 4.2 -12.3 112 113 A D S < S- 0 0 19 -3,-1.8 -40,-0.2 -42,-0.1 2,-0.1 -0.815 73.1-128.0 -93.2 123.1 31.9 0.6 -11.7 113 114 A V E -d 72 0B 52 -42,-1.3 -40,-2.8 -2,-0.6 2,-0.5 -0.398 16.2-155.1 -71.5 138.0 35.7 0.1 -11.3 114 115 A Q E -d 73 0B 123 -42,-0.2 2,-0.3 -2,-0.1 -40,-0.2 -0.956 11.5-165.6-117.8 111.1 37.4 -2.5 -13.5 115 116 A L E -d 74 0B 17 -42,-3.2 -40,-1.7 -2,-0.5 2,-0.4 -0.733 22.4-119.2 -95.8 145.1 40.6 -4.0 -12.1 116 117 A T E -d 75 0B 71 -2,-0.3 2,-0.5 -42,-0.2 -40,-0.2 -0.704 28.2-141.9 -81.1 130.2 43.1 -6.0 -14.0 117 118 A K + 0 0 6 -42,-2.4 5,-0.1 -2,-0.4 8,-0.1 -0.853 33.8 158.0-102.1 122.1 43.5 -9.5 -12.6 118 119 A W + 0 0 48 -2,-0.5 2,-0.3 6,-0.5 -1,-0.1 0.613 64.2 20.9-115.5 -21.4 47.0 -11.0 -12.5 119 120 A R S S- 0 0 62 2,-0.4 -1,-0.2 5,-0.3 5,-0.1 -0.867 90.2 -88.6-141.3 173.9 46.7 -13.7 -9.7 120 121 A Y S S+ 0 0 85 -2,-0.3 2,-0.5 -3,-0.1 34,-0.4 0.890 112.5 66.9 -55.5 -44.0 44.1 -15.8 -8.0 121 122 A S S > S- 0 0 2 32,-0.2 3,-1.3 1,-0.1 -2,-0.4 -0.725 78.1-144.9 -81.8 129.3 43.7 -13.1 -5.4 122 123 A A T 3 S+ 0 0 3 -2,-0.5 6,-0.4 28,-0.3 -1,-0.1 0.657 97.5 64.3 -60.9 -19.7 42.2 -9.8 -6.7 123 124 A F T > S+ 0 0 14 5,-0.1 3,-1.3 4,-0.1 6,-0.3 0.760 79.0 98.4 -76.2 -27.0 44.5 -8.0 -4.2 124 125 A K T < S- 0 0 94 -3,-1.3 -6,-0.5 1,-0.3 -5,-0.3 -0.418 101.5 -6.6 -71.1 133.1 47.8 -9.1 -5.9 125 126 A K T 3 S+ 0 0 116 1,-0.2 -1,-0.3 -2,-0.2 -9,-0.1 0.846 117.4 100.1 57.1 36.1 49.4 -6.6 -8.2 126 127 A S S < S- 0 0 29 -3,-1.3 3,-0.4 -11,-0.1 4,-0.3 -0.949 80.4-119.5-145.7 164.7 46.3 -4.3 -7.9 127 128 A P S > S+ 0 0 74 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.288 78.5 110.7 -87.7 11.8 45.1 -1.2 -6.1 128 129 A L H > S+ 0 0 2 -6,-0.4 4,-2.5 1,-0.2 5,-0.2 0.911 76.9 43.9 -57.0 -51.0 42.3 -3.0 -4.4 129 130 A L H > S+ 0 0 26 -3,-0.4 4,-2.7 -6,-0.3 5,-0.2 0.940 114.3 49.3 -62.6 -45.7 43.6 -2.9 -0.8 130 131 A D H > S+ 0 0 106 -4,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.894 112.3 49.3 -60.0 -40.2 44.7 0.8 -1.0 131 132 A W H X S+ 0 0 67 -4,-2.4 4,-2.0 2,-0.2 6,-0.2 0.933 111.6 47.5 -65.8 -47.3 41.3 1.8 -2.4 132 133 A L H X>S+ 0 0 1 -4,-2.5 5,-2.0 -5,-0.2 4,-0.7 0.939 116.2 44.9 -59.8 -46.3 39.4 -0.1 0.2 133 134 A R H ><5S+ 0 0 138 -4,-2.7 3,-0.7 1,-0.2 -2,-0.2 0.908 111.8 51.4 -66.2 -40.8 41.5 1.4 3.0 134 135 A E H 3<5S+ 0 0 167 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.866 116.2 41.4 -63.2 -36.4 41.5 4.9 1.6 135 136 A T H 3<5S- 0 0 68 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.439 109.4-120.1 -95.0 -1.0 37.7 4.9 1.4 136 137 A G T <<5 + 0 0 53 -3,-0.7 2,-0.6 -4,-0.7 -3,-0.2 0.752 61.7 145.5 69.0 25.2 37.1 3.1 4.7 137 138 A R < + 0 0 50 -5,-2.0 -1,-0.2 -6,-0.2 -109,-0.2 -0.872 16.1 168.3 -97.4 122.8 35.3 0.1 3.2 138 139 A D + 0 0 53 -111,-0.9 26,-2.6 -2,-0.6 2,-0.4 0.109 51.0 76.9-127.5 22.3 36.1 -3.0 5.2 139 140 A Q E -be 28 164B 0 -112,-1.7 -110,-1.7 24,-0.2 2,-0.5 -0.998 56.6-165.0-129.5 137.1 33.6 -5.6 3.9 140 141 A L E -be 29 165B 1 24,-2.8 26,-2.8 -2,-0.4 2,-0.5 -0.969 6.2-157.6-126.7 113.5 34.0 -7.3 0.5 141 142 A I E -be 30 166B 2 -112,-3.1 -110,-3.4 -2,-0.5 2,-0.5 -0.799 20.0-154.3 -87.4 127.0 31.0 -9.1 -1.0 142 143 A I E +be 31 167B 0 24,-3.0 26,-2.3 -2,-0.5 2,-0.3 -0.928 23.4 158.3-120.2 124.9 32.4 -11.7 -3.4 143 144 A T E +b 32 0B 0 -112,-2.0 -110,-2.9 -2,-0.5 2,-0.3 -0.889 33.7 54.1-131.3 161.3 30.6 -13.2 -6.4 144 145 A G E S+be 33 172B 0 27,-2.3 29,-1.5 -2,-0.3 2,-0.3 -0.833 71.3 2.0 120.4-153.4 31.8 -14.9 -9.6 145 146 A V E S+ e 0 173B 1 -112,-2.1 29,-0.1 -2,-0.3 -2,-0.1 -0.936 94.3 17.5-132.9 156.8 34.0 -17.8 -10.7 146 147 A Y > > - 0 0 13 27,-0.6 5,-1.7 -2,-0.3 3,-1.7 0.606 53.5-164.3-100.3 141.9 35.7 -20.1 -9.7 147 148 A A T 3 >S+ 0 0 1 26,-2.2 5,-1.2 1,-0.3 27,-0.1 0.857 88.9 42.4 -52.1 -46.4 34.7 -20.7 -6.1 148 149 A H T 3 5S+ 0 0 63 3,-0.2 -1,-0.3 4,-0.1 26,-0.1 0.553 122.6 35.3 -83.1 -5.9 37.7 -22.9 -5.2 149 150 A I T <>5S+ 0 0 21 -3,-1.7 4,-2.6 3,-0.1 5,-0.2 0.650 129.2 3.8-111.8 -94.1 40.4 -20.8 -7.0 150 151 A G H >5S+ 0 0 4 2,-0.2 4,-2.3 1,-0.2 -28,-0.3 0.824 128.6 55.0 -75.4 -29.8 40.2 -17.0 -7.2 151 152 A I H ><>S+ 0 0 0 -4,-2.8 5,-2.8 1,-0.2 3,-0.6 0.955 111.6 48.1 -54.9 -51.9 40.7 -10.0 2.3 159 160 A F H ><5S+ 0 0 92 -4,-2.8 3,-1.6 1,-0.3 -1,-0.2 0.914 112.0 48.6 -54.0 -48.4 40.4 -11.7 5.6 160 161 A M H 3<5S+ 0 0 118 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.747 108.5 55.0 -68.4 -22.7 44.1 -11.5 6.3 161 162 A F T <<5S- 0 0 61 -4,-1.8 -1,-0.3 -3,-0.6 -2,-0.2 0.218 124.0-103.9 -92.3 11.6 44.0 -7.7 5.4 162 163 A D T < 5S+ 0 0 133 -3,-1.6 2,-0.5 1,-0.3 -3,-0.2 0.748 80.7 131.4 73.6 27.1 41.2 -7.2 8.0 163 164 A I < - 0 0 6 -5,-2.8 -1,-0.3 -6,-0.2 -24,-0.2 -0.952 60.0-125.4-109.9 122.9 38.4 -7.0 5.4 164 165 A Q E -e 139 0B 36 -26,-2.6 -24,-2.8 -2,-0.5 2,-0.4 -0.580 25.1-147.6 -69.2 117.6 35.4 -9.1 6.2 165 166 A P E -e 140 0B 0 0, 0.0 28,-2.7 0, 0.0 2,-0.5 -0.751 13.3-170.0 -90.6 135.6 34.7 -11.4 3.2 166 167 A F E -ef 141 193B 0 -26,-2.8 -24,-3.0 -2,-0.4 2,-0.5 -0.944 8.5-163.8-119.1 103.4 31.1 -12.3 2.4 167 168 A V E -ef 142 194B 0 26,-2.3 28,-2.1 -2,-0.5 2,-0.8 -0.784 17.1-134.0 -91.6 127.3 31.0 -15.0 -0.3 168 169 A I E > - f 0 195B 0 -26,-2.3 3,-1.9 -2,-0.5 28,-0.2 -0.718 12.1-156.8 -86.9 111.6 27.6 -15.4 -1.9 169 170 A G E 3 S+ 0 0 0 26,-2.2 3,-0.4 -2,-0.8 27,-0.2 0.829 94.9 33.4 -62.6 -37.4 26.9 -19.2 -2.0 170 171 A D E 3 S+ 0 0 23 25,-0.4 -1,-0.3 1,-0.2 -114,-0.2 0.065 112.0 68.7-102.4 22.7 24.4 -19.1 -4.9 171 172 A G E < S+ 0 0 0 -3,-1.9 -27,-2.3 -29,-0.1 2,-0.3 0.115 95.8 56.6-123.9 17.6 26.4 -16.1 -6.4 172 173 A V E -e 144 0B 0 -3,-0.4 2,-0.3 -29,-0.3 -27,-0.2 -0.892 63.3-162.2-133.5 166.1 29.5 -18.1 -7.3 173 174 A A E -e 145 0B 0 -29,-1.5 -26,-2.2 -2,-0.3 -27,-0.6 -0.926 7.6-174.3-144.6 175.1 30.1 -21.2 -9.5 174 175 A D - 0 0 0 -2,-0.3 3,-0.1 -28,-0.3 4,-0.0 -0.818 46.8 -74.3-155.9-176.0 32.9 -23.7 -9.9 175 176 A F S S- 0 0 33 -2,-0.2 -169,-0.3 1,-0.1 2,-0.3 0.688 111.2 -7.7 -69.2 -20.9 34.2 -26.7 -11.8 176 177 A S S > S- 0 0 39 -171,-0.1 4,-2.4 1,-0.1 5,-0.2 -0.967 72.3-102.1-164.9 163.2 31.6 -29.0 -10.1 177 178 A L H > S+ 0 0 54 -2,-0.3 4,-3.1 1,-0.2 5,-0.3 0.909 121.6 54.2 -59.7 -41.5 29.0 -29.0 -7.3 178 179 A S H > S+ 0 0 63 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.936 109.8 45.0 -60.4 -47.8 31.5 -30.8 -5.1 179 180 A D H > S+ 0 0 50 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.921 114.5 50.7 -61.4 -42.5 34.2 -28.2 -5.6 180 181 A H H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.945 113.3 43.5 -59.3 -51.5 31.6 -25.4 -5.1 181 182 A E H X S+ 0 0 55 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.897 112.8 51.4 -67.3 -39.9 30.2 -26.9 -1.8 182 183 A F H X S+ 0 0 120 -4,-2.6 4,-2.5 -5,-0.3 -1,-0.2 0.898 108.0 54.2 -62.7 -39.4 33.7 -27.7 -0.4 183 184 A S H X S+ 0 0 7 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.921 108.6 47.7 -58.2 -47.2 34.7 -24.1 -1.1 184 185 A L H X S+ 0 0 3 -4,-1.9 4,-2.7 1,-0.2 5,-0.2 0.900 111.2 51.0 -63.2 -41.0 31.8 -22.7 0.8 185 186 A R H X S+ 0 0 116 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.910 111.2 48.7 -61.5 -42.8 32.5 -25.1 3.8 186 187 A Y H X S+ 0 0 113 -4,-2.5 4,-1.7 2,-0.2 5,-0.4 0.942 112.7 48.1 -60.5 -48.2 36.1 -24.0 3.8 187 188 A I H >X>S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 5,-2.0 0.962 112.4 46.7 -60.5 -52.6 35.1 -20.3 3.7 188 189 A S H 3<5S+ 0 0 7 -4,-2.7 -170,-1.1 1,-0.2 -1,-0.2 0.824 118.6 43.4 -58.5 -34.1 32.5 -20.5 6.5 189 190 A G H 3<5S+ 0 0 17 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.723 133.0 8.1 -82.8 -22.0 34.9 -22.5 8.6 190 191 A R H <<5S+ 0 0 155 -4,-1.7 -3,-0.2 -3,-0.6 -2,-0.2 0.609 127.3 17.2-136.4 -26.7 38.1 -20.5 8.1 191 192 A T T <5S- 0 0 1 -4,-2.4 2,-0.3 -5,-0.4 -32,-0.2 0.414 105.6 -13.0-150.8 9.3 38.1 -17.2 6.2 192 193 A G < - 0 0 5 -5,-2.0 2,-0.4 -6,-0.2 -174,-0.3 -0.986 67.7 -75.8 178.7-170.6 34.7 -15.5 5.8 193 194 A A E -f 166 0B 1 -28,-2.7 -26,-2.3 -2,-0.3 2,-0.5 -0.933 33.0-145.6-108.8 139.2 30.9 -15.6 6.0 194 195 A V E +f 167 0B 5 -2,-0.4 2,-0.3 -28,-0.2 -26,-0.2 -0.904 23.8 177.4-102.5 132.2 28.8 -17.4 3.4 195 196 A K E -f 168 0B 24 -28,-2.1 -26,-2.2 -2,-0.5 -25,-0.4 -0.959 27.8-120.9-129.6 149.9 25.5 -15.7 2.6 196 197 A S > - 0 0 26 -2,-0.3 4,-2.7 -28,-0.2 5,-0.2 -0.486 32.9-111.0 -76.6 161.8 22.7 -16.5 0.2 197 198 A T H > S+ 0 0 4 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.934 120.1 51.2 -56.2 -45.6 21.8 -13.9 -2.4 198 199 A Q H > S+ 0 0 148 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.912 111.8 45.8 -62.7 -41.3 18.4 -13.4 -0.6 199 200 A Q H > S+ 0 0 73 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.918 111.6 51.2 -68.0 -42.7 20.1 -13.0 2.8 200 201 A A H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.918 109.7 51.4 -61.1 -43.2 22.7 -10.6 1.4 201 202 A C H X S+ 0 0 16 -4,-2.5 4,-1.9 -5,-0.2 -1,-0.2 0.919 109.4 49.4 -58.8 -42.3 19.9 -8.5 -0.2 202 203 A L H < S+ 0 0 116 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.901 113.0 47.2 -64.2 -38.8 18.1 -8.3 3.1 203 204 A E H < S+ 0 0 27 -4,-2.4 -178,-0.3 2,-0.2 -2,-0.2 0.920 108.3 54.3 -70.9 -40.3 21.2 -7.2 5.0 204 205 A I H < 0 0 13 -4,-2.7 -179,-0.3 1,-0.3 -1,-0.2 0.890 360.0 360.0 -58.2 -40.4 22.1 -4.6 2.3 205 206 A A < 0 0 114 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.656 360.0 360.0 -75.1 360.0 18.6 -3.2 2.8