==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-APR-12 4ETW . COMPND 2 MOLECULE: PIMELYL-[ACYL-CARRIER PROTEIN] METHYL ESTER ESTER . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI; . AUTHOR V.AGARWAL,S.K.NAIR . 660 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28352.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 477 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 2.7 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 32 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 246 37.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 4 2 0 0 2 4 0 0 4 6 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 4 2 4 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 . 4 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 3 A N 0 0 115 0, 0.0 52,-0.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-179.6 -2.0 -9.3 43.9 2 4 A I - 0 0 8 63,-0.1 2,-0.4 49,-0.1 49,-0.1 -0.857 360.0-131.5-101.3 125.1 -1.6 -10.6 40.3 3 5 A W + 0 0 69 -2,-0.5 41,-1.8 41,-0.4 2,-0.4 -0.634 32.8 175.9 -74.6 123.5 -1.2 -14.4 39.7 4 6 A W E -A 43 0A 48 -2,-0.4 2,-0.4 39,-0.2 39,-0.2 -0.995 13.9-169.4-129.5 138.4 1.7 -15.2 37.4 5 7 A Q E -A 42 0A 56 37,-2.3 37,-3.0 -2,-0.4 2,-0.4 -0.996 4.2-162.9-126.7 132.3 3.1 -18.5 36.3 6 8 A T E +A 41 0A 90 -2,-0.4 2,-0.3 35,-0.2 35,-0.2 -0.919 24.3 149.5-106.7 135.1 6.4 -19.0 34.5 7 9 A K E +A 40 0A 47 33,-2.0 33,-3.1 -2,-0.4 2,-0.1 -0.990 21.9 57.5-157.2 159.5 7.1 -22.2 32.7 8 10 A G - 0 0 39 -2,-0.3 28,-0.2 31,-0.2 31,-0.1 -0.262 63.1-107.0 105.8 170.4 8.9 -23.7 29.7 9 11 A Q + 0 0 150 26,-2.6 30,-0.3 29,-0.4 27,-0.1 0.509 64.8 128.6-113.1 -12.2 12.4 -23.8 28.3 10 12 A G - 0 0 9 28,-2.5 28,-0.2 25,-0.7 27,-0.1 0.015 58.3-134.0 -61.0 157.3 12.4 -21.5 25.3 11 13 A N S S+ 0 0 119 26,-0.4 2,-0.4 27,-0.1 27,-0.1 0.692 90.4 65.2 -81.2 -19.3 14.8 -18.6 24.6 12 14 A V E S-b 38 0A 9 25,-0.5 27,-2.6 62,-0.0 2,-0.3 -0.871 82.8-130.7-107.3 138.1 12.1 -16.1 23.8 13 15 A H E -b 39 0A 65 -2,-0.4 62,-2.9 25,-0.2 2,-0.4 -0.662 21.5-171.1 -90.4 144.1 9.6 -15.0 26.5 14 16 A L E -bc 40 75A 3 25,-2.4 27,-2.8 -2,-0.3 2,-0.5 -0.952 9.6-156.3-140.8 113.7 5.9 -15.0 25.7 15 17 A V E -bc 41 76A 0 60,-2.7 62,-2.8 -2,-0.4 2,-0.5 -0.773 11.0-155.7 -89.0 130.7 3.2 -13.5 27.9 16 18 A L E -bc 42 77A 0 25,-2.4 27,-1.5 -2,-0.5 2,-0.5 -0.944 8.3-170.8-110.4 122.3 -0.3 -15.0 27.5 17 19 A L E -bc 43 78A 0 60,-2.7 62,-3.0 -2,-0.5 65,-0.2 -0.959 13.8-143.4-112.9 126.9 -3.3 -12.9 28.4 18 20 A H - 0 0 0 25,-0.6 64,-0.2 -2,-0.5 6,-0.1 -0.109 17.7-104.9 -82.6-179.8 -6.8 -14.5 28.5 19 21 A G > - 0 0 2 1,-0.2 3,-1.5 62,-0.2 61,-0.1 -0.230 52.1 -53.9-100.0-177.0 -10.2 -13.1 27.6 20 22 A W T 3 S+ 0 0 11 1,-0.2 -1,-0.2 -2,-0.1 3,-0.1 -0.274 118.4 11.2 -65.4 135.4 -13.2 -11.9 29.5 21 23 A G T 3 S+ 0 0 8 1,-0.3 -1,-0.2 -3,-0.1 2,-0.1 0.330 114.9 79.5 89.2 -9.1 -14.8 -14.2 32.0 22 24 A L < - 0 0 3 -3,-1.5 27,-0.3 146,-0.1 -1,-0.3 -0.167 61.4-141.3-114.8-154.8 -11.9 -16.7 32.0 23 25 A N > - 0 0 7 25,-0.1 3,-2.1 -3,-0.1 4,-0.2 -0.925 44.2 -71.4-162.4-179.0 -8.4 -17.2 33.5 24 26 A A G > S+ 0 0 0 1,-0.3 3,-1.6 -2,-0.3 4,-0.1 0.665 114.3 77.3 -63.1 -18.8 -4.9 -18.5 32.7 25 27 A E G > S+ 0 0 43 1,-0.2 3,-1.7 2,-0.2 -1,-0.3 0.709 75.1 77.0 -64.2 -17.3 -6.2 -22.1 32.8 26 28 A V G X S+ 0 0 6 -3,-2.1 3,-0.7 1,-0.3 -1,-0.2 0.764 86.6 63.8 -61.9 -20.3 -7.7 -21.6 29.3 27 29 A W G X> S+ 0 0 0 -3,-1.6 3,-1.9 1,-0.2 4,-1.4 0.511 70.4 96.3 -81.1 -5.2 -4.2 -22.0 27.9 28 30 A R G <4 S+ 0 0 74 -3,-1.7 4,-0.4 1,-0.3 -1,-0.2 0.702 72.2 68.1 -66.2 -16.3 -3.7 -25.6 29.1 29 31 A C G <4 S+ 0 0 66 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.1 0.768 121.0 15.4 -70.4 -24.6 -4.7 -26.9 25.6 30 32 A I T <> S+ 0 0 4 -3,-1.9 4,-2.8 -4,-0.1 5,-0.2 0.437 97.5 96.4-124.3 -0.2 -1.5 -25.5 24.1 31 33 A D H X S+ 0 0 2 -4,-1.4 4,-2.2 1,-0.2 -3,-0.1 0.842 83.4 53.2 -73.9 -26.4 0.9 -24.6 27.0 32 34 A E H > S+ 0 0 129 -4,-0.4 4,-0.6 2,-0.2 -1,-0.2 0.945 114.0 43.5 -66.6 -45.9 3.0 -27.8 26.9 33 35 A E H >4 S+ 0 0 98 1,-0.2 3,-1.3 2,-0.2 4,-0.5 0.960 116.9 45.5 -62.6 -50.3 3.6 -27.3 23.2 34 36 A L H >X S+ 0 0 0 -4,-2.8 4,-1.6 1,-0.3 3,-1.6 0.870 106.1 61.3 -62.5 -34.3 4.3 -23.6 23.5 35 37 A S H 3< S+ 0 0 13 -4,-2.2 -26,-2.6 1,-0.3 -25,-0.7 0.655 95.6 61.7 -70.2 -13.9 6.5 -24.2 26.6 36 38 A S T << S+ 0 0 43 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.684 116.8 29.3 -82.8 -16.2 8.9 -26.3 24.4 37 39 A H T <4 S+ 0 0 53 -3,-1.6 -25,-0.5 -4,-0.5 -26,-0.4 0.535 126.1 29.4-115.4 -13.0 9.6 -23.2 22.2 38 40 A F E < S- b 0 12A 2 -4,-1.6 -28,-2.5 -28,-0.2 2,-0.7 -0.862 75.1-112.2-135.5 167.4 9.2 -20.3 24.6 39 41 A T E - b 0 13A 20 -27,-2.6 -25,-2.4 -30,-0.3 2,-0.3 -0.964 49.2-146.8 -98.5 111.6 9.5 -19.3 28.2 40 42 A L E -Ab 7 14A 0 -33,-3.1 -33,-2.0 -2,-0.7 2,-0.5 -0.578 19.3-166.3 -85.4 141.0 5.8 -18.8 29.0 41 43 A H E -Ab 6 15A 14 -27,-2.8 -25,-2.4 -2,-0.3 2,-0.4 -0.924 12.5-167.1-125.0 106.2 4.4 -16.2 31.4 42 44 A L E -Ab 5 16A 0 -37,-3.0 -37,-2.3 -2,-0.5 2,-0.4 -0.790 6.1-168.3-100.0 134.7 0.7 -16.9 32.2 43 45 A V E -Ab 4 17A 0 -27,-1.5 2,-0.7 -2,-0.4 -25,-0.6 -0.943 25.1-143.9-126.0 139.7 -1.4 -14.3 33.9 44 46 A D - 0 0 0 -41,-1.8 -41,-0.4 -2,-0.4 3,-0.1 -0.893 41.3-120.2 -89.1 118.5 -4.8 -14.0 35.6 45 47 A L > - 0 0 0 -2,-0.7 3,-3.0 1,-0.1 6,-0.3 -0.307 44.9 -76.2 -57.4 146.3 -6.0 -10.6 34.7 46 48 A P T 3 S+ 0 0 0 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.177 123.0 13.5 -46.5 123.9 -6.7 -8.3 37.7 47 49 A G T 3 S+ 0 0 3 4,-3.0 123,-0.4 1,-0.3 2,-0.2 0.071 112.6 96.6 93.7 -23.3 -10.0 -9.4 39.3 48 50 A F S X S- 0 0 0 -3,-3.0 3,-2.5 121,-0.1 -1,-0.3 -0.629 87.9 -19.1-100.8 159.9 -10.1 -12.6 37.3 49 51 A G T 3 S- 0 0 4 -27,-0.3 -26,-0.1 1,-0.3 -5,-0.0 -0.210 131.1 -16.2 50.7-120.9 -9.0 -16.1 38.3 50 52 A R T 3 S+ 0 0 72 1,-0.1 2,-1.3 -47,-0.1 -1,-0.3 0.323 111.0 99.6-101.2 6.8 -6.6 -16.0 41.3 51 53 A S < + 0 0 0 -3,-2.5 -4,-3.0 -6,-0.3 3,-0.4 -0.611 45.9 154.9 -90.4 75.9 -5.9 -12.3 40.9 52 54 A R + 0 0 116 -2,-1.3 -1,-0.2 1,-0.2 -50,-0.1 0.534 38.6 90.8 -87.8 -11.5 -8.3 -11.2 43.7 53 55 A G S S+ 0 0 59 -52,-0.7 2,-0.3 -3,-0.1 -1,-0.2 0.388 80.4 79.6 -68.2 9.5 -7.0 -7.9 45.0 54 56 A F - 0 0 59 -3,-0.4 2,-0.1 -53,-0.1 119,-0.1 -0.835 48.1-171.1-133.3 151.6 -9.1 -5.9 42.5 55 57 A G - 0 0 29 1,-0.3 2,-0.1 -2,-0.3 -1,-0.1 -0.154 67.4 -28.5-107.5-151.6 -12.4 -4.4 41.5 56 58 A A - 0 0 58 -2,-0.1 -1,-0.3 -9,-0.0 2,-0.3 -0.386 69.9-172.1 -60.4 141.1 -13.4 -2.8 38.2 57 59 A L - 0 0 42 116,-0.2 2,-0.2 -11,-0.1 123,-0.1 -0.931 25.6-112.6-133.7 157.7 -10.4 -1.1 36.5 58 60 A S > - 0 0 53 -2,-0.3 4,-3.2 1,-0.1 5,-0.2 -0.503 38.7-109.5 -76.9 159.9 -9.7 1.1 33.5 59 61 A L H > S+ 0 0 10 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.942 122.8 52.6 -53.9 -46.1 -7.8 -0.5 30.6 60 62 A A H > S+ 0 0 43 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.908 111.9 43.2 -57.4 -47.5 -5.0 1.7 31.6 61 63 A D H > S+ 0 0 94 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.884 113.0 53.0 -67.4 -40.3 -5.0 0.6 35.3 62 64 A M H X S+ 0 0 6 -4,-3.2 4,-2.4 1,-0.2 5,-0.2 0.971 110.8 47.0 -57.6 -51.5 -5.5 -3.0 34.3 63 65 A A H X S+ 0 0 1 -4,-2.9 4,-2.6 -5,-0.2 -2,-0.2 0.899 111.9 49.5 -58.1 -44.9 -2.5 -2.9 32.0 64 66 A E H X S+ 0 0 78 -4,-2.0 4,-1.3 -5,-0.2 -1,-0.2 0.908 110.4 50.6 -62.3 -44.2 -0.2 -1.2 34.6 65 67 A A H < S+ 0 0 16 -4,-2.4 3,-0.4 1,-0.2 4,-0.4 0.930 112.6 46.5 -57.7 -46.1 -1.2 -3.7 37.3 66 68 A V H >< S+ 0 0 0 -4,-2.4 3,-0.7 1,-0.2 4,-0.3 0.907 107.8 57.8 -63.6 -40.7 -0.3 -6.5 34.9 67 69 A L H >< S+ 0 0 10 -4,-2.6 3,-1.4 1,-0.2 -1,-0.2 0.798 84.3 85.5 -61.3 -28.5 2.9 -4.9 33.9 68 70 A Q T 3< S+ 0 0 148 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.1 0.841 107.5 15.8 -44.9 -52.4 4.2 -4.8 37.5 69 71 A Q T < S+ 0 0 92 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.139 95.5 127.4-113.2 22.0 5.7 -8.3 37.6 70 72 A A S < S- 0 0 13 -3,-1.4 -3,-0.0 -4,-0.3 -66,-0.0 -0.214 70.5 -89.2 -63.9 163.2 5.8 -9.0 33.9 71 73 A P - 0 0 20 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.332 36.8-108.3 -67.4 163.9 9.2 -10.0 32.4 72 74 A D S S+ 0 0 120 1,-0.2 2,-0.4 -3,-0.1 -2,-0.1 0.960 100.6 5.8 -55.9 -58.3 11.6 -7.4 31.3 73 75 A K S S+ 0 0 101 24,-0.1 2,-0.3 25,-0.0 -1,-0.2 -0.993 79.9 139.9-132.8 141.4 11.1 -8.2 27.6 74 76 A A E - d 0 97A 0 22,-1.5 24,-2.2 -2,-0.4 25,-0.7 -0.986 53.7 -95.5-165.6 157.3 8.6 -10.5 25.9 75 77 A I E -cd 14 99A 2 -62,-2.9 -60,-2.7 -2,-0.3 2,-0.6 -0.711 45.0-142.2 -70.9 134.4 6.3 -11.1 23.0 76 78 A W E -cd 15 100A 0 23,-2.9 25,-3.1 -2,-0.4 2,-0.5 -0.931 18.6-174.0-109.6 119.1 2.8 -10.2 24.3 77 79 A L E -cd 16 101A 0 -62,-2.8 -60,-2.7 -2,-0.6 2,-0.5 -0.946 3.8-176.7-112.8 118.8 -0.1 -12.3 23.2 78 80 A G E -cd 17 102A 0 23,-2.8 25,-2.1 -2,-0.5 2,-0.5 -0.960 13.6-151.4-121.7 129.5 -3.6 -11.1 24.2 79 81 A W E > - d 0 103A 1 -62,-3.0 3,-2.4 -2,-0.5 25,-0.2 -0.850 62.2 -49.2-101.1 126.0 -6.8 -13.0 23.5 80 82 A A T >> S+ 0 0 5 23,-2.8 3,-1.2 -2,-0.5 4,-0.9 -0.318 140.2 11.2 52.9-116.0 -10.0 -11.0 23.1 81 83 A L H >> S+ 0 0 1 1,-0.3 4,-1.7 2,-0.2 3,-0.5 0.859 130.0 59.2 -56.0 -38.3 -10.0 -8.6 26.1 82 84 A G H <> S+ 0 0 0 -3,-2.4 4,-3.0 1,-0.2 -1,-0.3 0.804 96.0 64.0 -59.3 -28.3 -6.5 -9.6 26.8 83 85 A G H <> S+ 0 0 0 -3,-1.2 4,-2.7 -5,-0.2 -1,-0.2 0.864 101.0 48.9 -63.2 -38.9 -5.7 -8.3 23.4 84 86 A L H < + 0 0 45 -4,-2.9 3,-2.6 -5,-0.2 4,-0.4 -0.354 66.1 162.5-138.3 57.8 5.7 0.8 27.1 94 96 A P G > S+ 0 0 60 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.682 71.3 67.3 -55.5 -19.5 6.9 -0.3 23.7 95 97 A E G 3 S+ 0 0 108 1,-0.2 -5,-0.1 -3,-0.1 3,-0.0 0.703 95.7 54.6 -77.1 -18.4 10.3 -1.2 25.1 96 98 A R G < S+ 0 0 46 -3,-2.6 -22,-1.5 -7,-0.2 2,-0.6 0.547 98.9 75.0 -86.4 -7.8 8.9 -4.1 27.1 97 99 A V E < -d 74 0A 6 -3,-0.8 -22,-0.2 -4,-0.4 3,-0.1 -0.897 48.6-179.5-119.7 109.6 7.3 -5.7 24.1 98 100 A Q E S- 0 0 67 -24,-2.2 2,-0.3 -2,-0.6 -23,-0.2 0.719 82.0 -6.1 -75.9 -23.2 9.3 -7.6 21.4 99 101 A A E -d 75 0A 0 -25,-0.7 -23,-2.9 96,-0.2 2,-0.5 -0.932 65.5-132.1-167.0 148.6 6.1 -8.2 19.4 100 102 A L E -de 76 197A 0 96,-2.7 98,-2.7 -2,-0.3 2,-0.5 -0.932 23.2-179.5-109.6 127.9 2.4 -7.7 19.8 101 103 A V E -de 77 198A 0 -25,-3.1 -23,-2.8 -2,-0.5 2,-0.4 -0.992 3.9-172.7-126.7 126.3 0.0 -10.5 19.1 102 104 A T E -de 78 199A 7 96,-2.1 98,-3.4 -2,-0.5 2,-0.4 -0.935 5.1-162.5-114.3 145.4 -3.8 -10.3 19.3 103 105 A V E S-de 79 200A 0 -25,-2.1 -23,-2.8 -2,-0.4 98,-0.2 -0.990 72.3 -17.7-130.9 123.4 -6.1 -13.3 18.9 104 106 A A S S+ 0 0 0 96,-2.6 2,-0.3 -2,-0.4 97,-0.2 0.919 107.3 130.4 50.3 47.2 -9.8 -13.0 18.2 105 107 A S - 0 0 4 95,-0.6 -1,-0.2 -26,-0.1 -24,-0.1 -0.927 46.1-155.1-133.5 153.0 -9.6 -9.4 19.4 106 108 A S - 0 0 4 -2,-0.3 3,-0.4 -3,-0.1 80,-0.1 -0.958 22.9-135.3-126.6 148.4 -10.6 -6.0 18.1 107 109 A P S S+ 0 0 4 0, 0.0 79,-3.2 0, 0.0 80,-0.3 0.626 108.7 25.1 -70.1 -13.8 -9.2 -2.5 18.8 108 110 A C S S- 0 0 0 77,-0.3 77,-0.1 78,-0.1 4,-0.1 -0.710 71.4-171.6-153.9 90.7 -12.8 -1.4 19.2 109 111 A F + 0 0 7 -3,-0.4 9,-3.3 75,-0.3 2,-0.3 0.780 64.4 75.3 -62.5 -31.8 -15.2 -4.1 20.2 110 112 A S B S-g 118 0B 2 71,-0.6 9,-0.2 74,-0.3 2,-0.0 -0.601 89.2-105.1 -87.1 143.6 -18.4 -2.1 19.8 111 113 A A + 0 0 26 7,-2.4 2,-0.2 -2,-0.3 -1,-0.1 -0.351 42.5 171.9 -61.6 140.3 -19.9 -1.2 16.4 112 114 A R B > -H 115 0C 99 3,-2.2 3,-2.1 -4,-0.1 2,-0.2 -0.781 49.3 -50.5-131.8-177.5 -19.5 2.3 15.1 113 115 A D T 3 S- 0 0 156 1,-0.3 -1,-0.0 -2,-0.2 0, 0.0 -0.398 128.6 -7.5 -59.8 124.9 -20.3 4.0 11.8 114 116 A E T 3 S+ 0 0 175 -2,-0.2 -1,-0.3 1,-0.1 -3,-0.0 0.558 117.1 110.8 60.3 8.7 -18.8 1.9 9.0 115 117 A W B < -H 112 0C 8 -3,-2.1 -3,-2.2 100,-0.0 -1,-0.1 -0.916 63.9-141.9-120.0 109.1 -17.1 -0.1 11.8 116 118 A P + 0 0 33 0, 0.0 2,-0.3 0, 0.0 -3,-0.0 -0.360 47.1 114.3 -63.7 142.1 -18.3 -3.7 12.4 117 119 A G - 0 0 18 -6,-0.1 2,-0.4 91,-0.1 -7,-0.3 -0.958 69.6 -39.7-178.6-167.0 -18.5 -4.7 16.1 118 120 A I B -g 110 0B 29 -9,-3.3 -7,-2.4 -2,-0.3 89,-0.1 -0.627 64.6-113.2 -77.1 128.8 -20.8 -5.7 18.8 119 121 A K >> - 0 0 124 -2,-0.4 4,-2.3 -9,-0.2 3,-1.2 -0.480 21.6-128.9 -64.6 128.9 -24.0 -3.7 18.7 120 122 A P H 3> S+ 0 0 74 0, 0.0 4,-2.4 0, 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108.6 51.1 -58.8 -39.6 -24.6 -30.5 25.9 633 544 B A H X S+ 0 0 12 -4,-2.2 4,-2.8 -5,-0.2 -1,-0.2 0.874 107.5 52.4 -69.5 -35.5 -26.8 -30.8 29.0 634 545 B L H X S+ 0 0 1 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.954 109.3 49.2 -64.3 -48.9 -28.3 -34.1 27.8 635 546 B E H X>S+ 0 0 8 -4,-2.2 5,-1.9 2,-0.2 4,-0.7 0.908 113.8 47.6 -53.3 -47.3 -24.9 -35.6 27.2 636 547 B E H ><5S+ 0 0 128 -4,-2.0 3,-1.3 3,-0.2 -2,-0.2 0.982 112.8 45.8 -57.6 -61.4 -23.8 -34.5 30.7 637 548 B E H 3<5S+ 0 0 77 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.842 123.5 35.5 -52.7 -39.8 -26.9 -35.8 32.6 638 549 B F H 3<5S- 0 0 27 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.372 104.1-127.1-101.1 2.8 -26.9 -39.1 30.7 639 550 B D T <<5 + 0 0 149 -3,-1.3 2,-0.3 -4,-0.7 -3,-0.2 0.894 68.0 119.7 53.8 45.5 -23.1 -39.4 30.6 640 551 B T < - 0 0 48 -5,-1.9 2,-0.5 -6,-0.2 -1,-0.2 -0.848 62.0-122.8-131.8 169.8 -23.2 -40.0 26.8 641 552 B E - 0 0 161 -2,-0.3 -9,-0.0 -3,-0.1 -5,-0.0 -0.974 18.7-158.6-116.8 126.7 -21.8 -38.5 23.6 642 553 B I - 0 0 3 -2,-0.5 -7,-0.1 -11,-0.1 -8,-0.0 -0.911 17.6-133.5-108.4 111.6 -24.3 -37.5 20.9 643 554 B P >> - 0 0 61 0, 0.0 4,-2.3 0, 0.0 3,-1.4 -0.284 28.5-106.6 -60.9 149.3 -22.8 -37.2 17.4 644 555 B D H 3> S+ 0 0 80 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.698 118.8 61.7 -49.4 -22.9 -23.7 -34.0 15.4 645 556 B E H 34 S+ 0 0 127 2,-0.2 4,-0.3 1,-0.2 -1,-0.3 0.862 109.4 36.6 -78.4 -37.0 -25.9 -36.2 13.2 646 557 B E H X> S+ 0 0 55 -3,-1.4 4,-1.3 2,-0.2 3,-1.1 0.857 114.7 57.3 -74.9 -41.2 -28.3 -37.3 16.1 647 558 B A H >< S+ 0 0 14 -4,-2.3 3,-0.7 1,-0.3 -2,-0.2 0.920 100.7 56.9 -57.5 -45.0 -28.1 -34.0 17.7 648 559 B E T 3< S+ 0 0 154 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.724 107.4 50.0 -60.2 -23.8 -29.3 -32.3 14.5 649 560 B K T <4 S+ 0 0 145 -3,-1.1 2,-1.9 -4,-0.3 -1,-0.3 0.753 83.4 94.0 -87.2 -27.8 -32.4 -34.5 14.7 650 561 B I << + 0 0 12 -4,-1.3 -1,-0.1 -3,-0.7 -19,-0.1 -0.462 41.0 137.4 -71.9 84.0 -33.3 -33.8 18.3 651 562 B T + 0 0 81 -2,-1.9 -35,-2.6 -35,-0.1 -34,-0.4 0.534 60.0 44.8-107.3 -13.1 -35.8 -31.0 17.7 652 563 B T B > 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