==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-MAR-11 3R3U . COMPND 2 MOLECULE: FLUOROACETATE DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; . AUTHOR P.W.Y.CHAN,A.F.YAKUNIN,E.A.EDWARDS,E.F.PAI . 1195 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41892.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 837 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 128 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 1 0.1 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 . 50 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 165 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 407 34.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.0 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 10 4 12 0 3 0 0 8 10 2 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 8 8 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 . 0 0 0 0 8 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 0 4 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 -1 A G 0 0 125 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 4.1 36.2 11.1 92.9 2 0 A H + 0 0 162 2,-0.1 0, 0.0 0, 0.0 0, 0.0 0.616 360.0 86.0 -83.0 -17.2 35.2 12.0 89.4 3 1 A M S S- 0 0 92 1,-0.0 2,-0.1 3,-0.0 0, 0.0 -0.680 83.3-116.1 -79.7 140.8 32.4 9.6 88.8 4 2 A P - 0 0 63 0, 0.0 2,-1.1 0, 0.0 -2,-0.1 -0.450 28.4-115.7 -67.2 148.2 28.9 10.6 90.0 5 3 A D + 0 0 174 -2,-0.1 2,-0.3 0, 0.0 -2,-0.0 -0.715 52.5 166.0 -85.4 98.2 27.5 8.3 92.8 6 4 A L - 0 0 62 -2,-1.1 3,-0.0 1,-0.0 193,-0.0 -0.859 37.6-106.9-121.6 143.5 24.5 6.7 91.0 7 5 A A - 0 0 63 -2,-0.3 2,-0.6 1,-0.1 -1,-0.0 -0.324 41.1-101.2 -73.8 157.0 22.3 3.7 91.9 8 6 A D - 0 0 82 1,-0.2 -1,-0.1 2,-0.0 0, 0.0 -0.616 29.0-170.2 -79.7 115.5 22.6 0.5 89.9 9 7 A L S S+ 0 0 11 -2,-0.6 -1,-0.2 1,-0.2 -2,-0.1 0.558 84.2 48.7 -84.3 -2.8 19.9 0.1 87.3 10 8 A F S > S- 0 0 2 3,-0.1 3,-2.3 43,-0.1 -1,-0.2 -0.565 80.3-165.1-129.3 67.3 20.8 -3.5 86.5 11 9 A P T 3 S+ 0 0 101 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.195 77.9 20.5 -57.2 134.5 21.1 -5.2 89.9 12 10 A G T 3 S+ 0 0 83 1,-0.3 2,-0.3 18,-0.1 19,-0.2 0.234 98.5 116.6 93.6 -20.2 22.9 -8.5 89.6 13 11 A F < - 0 0 22 -3,-2.3 -1,-0.3 17,-0.1 17,-0.3 -0.663 60.8-128.9 -88.3 139.8 24.6 -7.6 86.3 14 12 A G E -A 29 0A 38 15,-2.8 15,-1.5 -2,-0.3 2,-0.4 -0.204 14.1-130.0 -69.1 166.5 28.4 -7.3 85.9 15 13 A S E +A 28 0A 57 13,-0.2 2,-0.4 2,-0.0 13,-0.2 -0.997 28.7 178.5-126.1 125.5 30.1 -4.2 84.4 16 14 A E E -A 27 0A 79 11,-2.6 11,-2.5 -2,-0.4 2,-0.6 -0.992 25.8-156.5-131.3 135.3 32.8 -4.8 81.7 17 15 A W E -A 26 0A 114 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.918 29.6-156.9-108.4 102.8 35.0 -2.5 79.6 18 16 A I E -A 25 0A 11 7,-2.9 7,-2.3 -2,-0.6 2,-0.1 -0.632 8.1-128.2 -92.2 121.6 35.7 -4.7 76.6 19 17 A N + 0 0 100 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.466 32.0 166.4 -72.8 142.8 38.8 -4.1 74.4 20 18 A T > - 0 0 23 -2,-0.1 3,-1.2 80,-0.0 73,-0.1 -0.935 52.2-101.1-139.6 170.3 38.6 -3.7 70.7 21 19 A S T 3 S+ 0 0 97 -2,-0.3 3,-0.1 1,-0.3 72,-0.1 0.626 124.3 41.8 -63.7 -18.2 41.0 -2.5 67.9 22 20 A S T 3 S- 0 0 57 1,-0.4 -1,-0.3 71,-0.1 2,-0.2 0.423 128.1 -66.4-104.9 -8.3 39.0 0.9 67.9 23 21 A G < - 0 0 16 -3,-1.2 -1,-0.4 53,-0.1 2,-0.2 -0.628 65.8 -53.2 135.2 162.8 38.5 1.4 71.6 24 22 A R - 0 0 94 -2,-0.2 50,-2.4 -5,-0.2 2,-0.5 -0.473 38.8-147.6 -76.4 150.0 36.7 -0.1 74.6 25 23 A I E -A 18 0A 1 -7,-2.3 -7,-2.9 48,-0.2 2,-0.4 -0.934 12.9-142.4-109.7 128.2 33.0 -0.9 74.7 26 24 A F E +A 17 0A 2 -2,-0.5 40,-2.7 40,-0.3 2,-0.3 -0.751 29.4 167.8 -85.8 136.9 31.3 -0.6 78.0 27 25 A A E -AB 16 65A 0 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.4 -0.998 35.9-138.4-147.5 149.7 28.6 -3.1 78.8 28 26 A R E -AB 15 64A 19 36,-2.3 36,-3.1 -2,-0.3 2,-0.4 -0.872 28.7-163.9 -94.8 141.4 26.4 -4.5 81.7 29 27 A V E +AB 14 63A 20 -15,-1.5 -15,-2.8 -2,-0.4 2,-0.3 -0.991 20.3 147.6-137.3 123.5 26.3 -8.4 81.4 30 28 A G E + B 0 62A 8 32,-2.2 32,-2.6 -2,-0.4 -17,-0.1 -0.960 27.5 37.5-151.9 162.8 23.7 -10.4 83.2 31 29 A G E - B 0 61A 46 -2,-0.3 2,-0.4 30,-0.2 30,-0.2 -0.141 67.3 -84.7 88.7-174.4 21.7 -13.5 83.0 32 30 A D S S+ 0 0 131 25,-1.4 29,-0.1 28,-0.7 -1,-0.1 -0.988 72.6 51.1-146.4 118.6 22.0 -17.0 81.8 33 31 A G S S- 0 0 33 -2,-0.4 27,-0.2 27,-0.2 3,-0.1 -0.925 90.8 -20.5 147.8-167.6 21.6 -18.4 78.4 34 32 A P S S- 0 0 79 0, 0.0 27,-1.8 0, 0.0 2,-0.1 -0.337 84.4 -83.8 -70.9 154.8 22.6 -17.9 74.9 35 33 A P E -c 61 0A 23 0, 0.0 72,-2.3 0, 0.0 2,-0.4 -0.360 42.3-180.0 -73.5 141.5 24.0 -14.3 74.2 36 34 A L E -cd 62 107A 0 25,-3.2 27,-2.9 70,-0.2 2,-0.4 -0.974 12.8-155.5-138.1 112.1 21.8 -11.3 73.3 37 35 A L E -cd 63 108A 2 70,-2.9 72,-2.6 -2,-0.4 2,-0.4 -0.798 6.5-160.9 -88.7 134.6 23.3 -8.0 72.6 38 36 A L E -cd 64 109A 0 25,-2.8 27,-1.7 -2,-0.4 2,-0.5 -0.982 5.7-166.0-119.4 126.9 21.1 -4.9 73.2 39 37 A L E -cd 65 110A 0 70,-2.4 72,-2.6 -2,-0.4 75,-0.1 -0.960 4.6-154.2-123.5 117.2 22.1 -1.5 71.6 40 38 A H - 0 0 0 25,-0.7 74,-0.3 -2,-0.5 2,-0.2 -0.065 8.6-152.8 -71.9 177.0 20.7 1.8 72.5 41 39 A G > - 0 0 0 72,-0.2 3,-2.0 4,-0.2 71,-0.1 -0.502 36.8 -0.8-132.5-147.5 20.3 5.0 70.5 42 40 A F T 3 S- 0 0 3 1,-0.3 3,-0.1 -2,-0.2 71,-0.1 -0.754 118.4 -0.8-102.3 138.5 20.1 8.8 70.7 43 41 A P T 3 S+ 0 0 4 0, 0.0 -1,-0.3 0, 0.0 165,-0.2 -0.384 119.9 79.2-103.8 63.7 20.2 10.7 73.1 44 42 A Q < - 0 0 2 -3,-2.0 2,-0.3 163,-0.1 27,-0.2 -0.441 57.4-143.3-119.9-174.5 20.5 7.7 75.4 45 43 A T > - 0 0 7 -2,-0.2 3,-2.0 25,-0.1 -4,-0.2 -0.818 52.2 -70.4-139.5-172.1 22.9 5.1 76.7 46 44 A H G > S+ 0 0 7 1,-0.3 3,-1.8 -2,-0.3 19,-0.1 0.735 116.9 79.1 -61.7 -20.2 22.7 1.4 77.6 47 45 A V G > + 0 0 2 1,-0.3 3,-2.4 2,-0.1 -1,-0.3 0.729 69.6 82.5 -65.2 -15.3 20.5 2.2 80.6 48 46 A M G < S+ 0 0 0 -3,-2.0 3,-0.5 1,-0.3 -1,-0.3 0.715 86.9 57.5 -59.1 -20.2 17.4 2.6 78.4 49 47 A W G X> S+ 0 0 0 -3,-1.8 4,-2.9 1,-0.2 3,-1.2 0.354 73.2 107.9 -86.9 0.9 17.1 -1.2 78.5 50 48 A H T <4 S+ 0 0 16 -3,-2.4 -1,-0.2 1,-0.3 -2,-0.1 0.767 78.1 47.7 -62.9 -22.1 16.9 -1.3 82.4 51 49 A R T 34 S+ 0 0 87 -3,-0.5 -1,-0.3 234,-0.2 4,-0.2 0.673 121.5 33.5 -91.3 -13.9 13.1 -2.2 82.4 52 50 A V T <> S+ 0 0 0 -3,-1.2 4,-1.9 -4,-0.1 3,-0.3 0.644 99.0 80.4-107.0 -24.0 13.3 -5.0 79.9 53 51 A A H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 5,-0.1 0.871 89.0 54.1 -52.1 -46.0 16.8 -6.4 80.7 54 52 A P H > S+ 0 0 69 0, 0.0 4,-0.7 0, 0.0 -1,-0.2 0.895 110.2 47.2 -58.0 -43.4 15.6 -8.5 83.8 55 53 A K H >4 S+ 0 0 72 -3,-0.3 3,-0.9 1,-0.2 4,-0.5 0.916 114.4 45.3 -64.8 -43.2 12.9 -10.3 81.8 56 54 A L H >X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 3,-1.4 0.882 104.1 64.3 -69.4 -33.9 15.2 -11.1 79.0 57 55 A A H 3< S+ 0 0 16 -4,-2.5 -25,-1.4 1,-0.3 -1,-0.2 0.679 85.9 75.5 -65.4 -14.3 18.0 -12.2 81.5 58 56 A E T << S+ 0 0 132 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.856 118.8 10.7 -59.4 -37.3 15.6 -15.1 82.6 59 57 A R T <4 S+ 0 0 98 -3,-1.4 2,-0.3 -4,-0.5 -2,-0.2 0.470 125.1 54.0-121.0 -12.7 16.5 -16.9 79.4 60 58 A F S < S- 0 0 14 -4,-1.8 2,-0.9 -27,-0.2 -28,-0.7 -0.938 75.5-117.1-127.0 152.5 19.4 -15.1 77.8 61 59 A K E -Bc 31 35A 43 -27,-1.8 -25,-3.2 -2,-0.3 2,-0.5 -0.849 46.1-152.6 -78.5 108.8 22.9 -13.8 78.6 62 60 A V E -Bc 30 36A 0 -32,-2.6 -32,-2.2 -2,-0.9 2,-0.6 -0.715 16.0-169.4-100.7 124.8 22.1 -10.2 78.1 63 61 A I E -Bc 29 37A 2 -27,-2.9 -25,-2.8 -2,-0.5 2,-0.7 -0.963 3.5-166.6-118.6 113.0 24.9 -7.8 77.1 64 62 A V E -Bc 28 38A 0 -36,-3.1 -36,-2.3 -2,-0.6 2,-0.3 -0.881 18.0-171.2-112.2 101.1 23.8 -4.2 77.4 65 63 A A E -Bc 27 39A 1 -27,-1.7 -25,-0.7 -2,-0.7 2,-0.5 -0.737 27.1-132.3-108.1 145.1 26.4 -2.1 75.5 66 64 A D - 0 0 1 -40,-2.7 -40,-0.3 -2,-0.3 3,-0.1 -0.714 40.5-115.1 -83.9 128.5 27.1 1.6 75.1 67 65 A L > - 0 0 0 -2,-0.5 3,-2.8 1,-0.2 6,-0.3 -0.206 48.0 -71.0 -56.5 154.4 27.7 2.3 71.4 68 66 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 7,-0.2 -0.292 125.3 9.1 -44.9 126.6 31.1 3.5 70.2 69 67 A G T 3 S+ 0 0 1 5,-1.9 2,-0.3 1,-0.3 147,-0.2 0.243 111.0 104.7 82.7 -8.6 31.6 7.0 71.5 70 68 A Y S X S- 0 0 3 -3,-2.8 3,-2.6 4,-0.2 -1,-0.3 -0.691 82.3 -20.2-102.4 155.2 28.4 6.9 73.7 71 69 A G T 3 S- 0 0 10 1,-0.3 -26,-0.0 -2,-0.3 142,-0.0 -0.309 129.8 -18.3 63.9-121.7 28.1 6.6 77.4 72 70 A W T 3 S+ 0 0 100 -2,-0.1 -1,-0.3 -46,-0.1 2,-0.1 0.289 106.5 112.5-103.6 7.1 31.2 5.1 78.9 73 71 A S S < S- 0 0 0 -3,-2.6 -48,-0.2 -6,-0.3 -6,-0.1 -0.459 77.5 -97.3 -72.1 155.5 32.6 3.6 75.7 74 72 A D - 0 0 45 -50,-2.4 -5,-1.9 -2,-0.1 -4,-0.2 -0.255 31.9-121.6 -68.6 157.9 35.7 5.1 74.3 75 73 A M - 0 0 62 -7,-0.2 -1,-0.1 -6,-0.1 3,-0.1 -0.851 24.2-145.2-105.5 95.4 35.5 7.8 71.6 76 74 A P - 0 0 17 0, 0.0 2,-0.2 0, 0.0 -53,-0.1 -0.269 31.0 -97.0 -55.8 140.4 37.5 6.7 68.4 77 75 A E - 0 0 182 -55,-0.1 2,-0.0 1,-0.1 0, 0.0 -0.544 45.5-141.8 -61.1 128.5 39.2 9.5 66.5 78 76 A S - 0 0 29 -2,-0.2 2,-0.3 5,-0.1 -1,-0.1 -0.049 14.2-159.4 -82.9-179.1 36.9 10.5 63.6 79 77 A D > - 0 0 77 -2,-0.0 3,-2.2 1,-0.0 -1,-0.1 -0.897 42.7 -75.6-148.8-173.5 37.9 11.5 60.1 80 78 A E T 3 S+ 0 0 179 1,-0.3 -2,-0.0 -2,-0.3 -1,-0.0 0.789 132.1 45.4 -65.9 -24.9 36.4 13.5 57.2 81 79 A Q T 3 S- 0 0 121 145,-0.1 -1,-0.3 146,-0.0 146,-0.3 0.291 108.3-124.7 -92.4 3.4 34.1 10.6 56.3 82 80 A H X> + 0 0 29 -3,-2.2 3,-2.0 1,-0.1 4,-0.5 0.798 48.3 170.0 56.8 36.3 33.0 10.1 60.0 83 81 A T G >4 + 0 0 59 1,-0.3 3,-1.5 2,-0.2 6,-0.4 0.800 62.8 50.3 -55.8 -50.4 34.2 6.5 59.6 84 82 A P G 34 S+ 0 0 17 0, 0.0 -1,-0.3 0, 0.0 9,-0.1 0.689 111.8 50.2 -68.5 -11.4 34.2 5.2 63.1 85 83 A Y G <4 S+ 0 0 6 -3,-2.0 -2,-0.2 134,-0.1 139,-0.1 0.409 84.4 108.4-107.7 6.4 30.6 6.5 63.6 86 84 A T S S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.893 113.1 58.3 -64.1 -31.9 27.0 2.0 61.2 88 86 A R H > S+ 0 0 65 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.936 111.1 40.9 -57.8 -50.6 29.3 -0.3 59.2 89 87 A A H > S+ 0 0 22 -6,-0.4 4,-2.5 2,-0.2 5,-0.2 0.895 113.6 52.8 -68.6 -41.9 32.3 0.6 61.4 90 88 A M H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.911 108.8 51.7 -59.5 -41.8 30.2 0.5 64.7 91 89 A A H X S+ 0 0 2 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.927 109.4 49.1 -58.1 -43.5 29.0 -3.0 63.7 92 90 A K H X S+ 0 0 126 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.895 112.3 48.5 -63.7 -45.5 32.6 -4.2 63.1 93 91 A Q H X S+ 0 0 3 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.922 110.4 49.5 -64.1 -40.2 33.7 -2.9 66.5 94 92 A L H X S+ 0 0 2 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.842 107.4 56.6 -72.0 -33.4 30.7 -4.4 68.4 95 93 A I H X S+ 0 0 13 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.933 106.6 49.6 -58.0 -45.0 31.6 -7.8 66.7 96 94 A E H X S+ 0 0 67 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.899 110.2 51.2 -58.0 -41.8 35.1 -7.5 68.1 97 95 A A H X S+ 0 0 3 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.928 110.0 48.0 -64.4 -43.4 33.6 -6.8 71.5 98 96 A M H <>S+ 0 0 2 -4,-2.4 5,-2.7 1,-0.2 4,-0.5 0.912 109.9 52.6 -65.0 -37.3 31.3 -9.9 71.3 99 97 A E H ><5S+ 0 0 86 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.894 105.7 54.2 -66.0 -43.0 34.2 -12.1 70.2 100 98 A Q H 3<5S+ 0 0 130 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.827 106.8 52.5 -55.8 -31.6 36.3 -10.8 73.3 101 99 A L T 3<5S- 0 0 31 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.525 129.1-102.1 -81.4 -11.0 33.4 -11.9 75.5 102 100 A G T < 5S+ 0 0 59 -3,-1.3 2,-0.6 -4,-0.5 -3,-0.2 0.659 84.6 121.9 101.5 20.3 33.6 -15.4 73.8 103 101 A H < + 0 0 30 -5,-2.7 -2,-0.2 1,-0.1 -1,-0.2 -0.887 23.6 164.3-118.8 103.7 30.6 -15.0 71.4 104 102 A V S S+ 0 0 74 -2,-0.6 2,-0.3 1,-0.1 -1,-0.1 0.699 79.6 36.8 -88.0 -21.4 31.3 -15.4 67.7 105 103 A H S S+ 0 0 119 -7,-0.1 2,-0.3 -6,-0.0 24,-0.2 -0.962 76.4 154.1-123.0 145.3 27.5 -15.8 67.1 106 104 A F E - 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0 0 27 -2,-0.3 4,-2.3 1,-0.1 3,-0.8 -0.600 27.6-130.0 -67.3 131.1 32.2 45.8 55.1 503 196 B P H 3> S+ 0 0 103 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.833 108.7 56.6 -58.0 -28.4 33.2 45.3 58.7 504 197 B R H 3> S+ 0 0 125 2,-0.2 4,-1.3 1,-0.2 -192,-0.2 0.846 106.3 49.9 -68.0 -35.6 30.9 48.1 59.8 505 198 B A H <> S+ 0 0 0 -3,-0.8 4,-2.1 2,-0.2 -1,-0.2 0.872 107.9 54.1 -66.6 -42.7 28.0 46.3 58.1 506 199 B V H X S+ 0 0 11 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.895 104.8 54.8 -61.7 -38.0 28.9 43.1 59.9 507 200 B E H X S+ 0 0 72 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.881 105.4 51.3 -60.9 -42.2 28.8 45.0 63.2 508 201 B H H X S+ 0 0 16 -4,-1.3 4,-2.0 2,-0.2 -1,-0.2 0.928 113.1 46.6 -56.2 -47.8 25.2 46.1 62.4 509 202 B Y H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.893 113.7 47.4 -60.4 -45.1 24.3 42.5 61.7 510 203 B R H X S+ 0 0 48 -4,-2.9 4,-1.6 2,-0.2 -2,-0.2 0.922 110.0 51.6 -64.9 -41.9 26.0 41.3 64.9 511 204 B I H < S+ 0 0 55 -4,-2.5 4,-0.4 2,-0.2 -2,-0.2 0.888 112.6 47.3 -64.3 -40.6 24.4 44.0 67.2 512 205 B A H >< S+ 0 0 12 -4,-2.0 3,-1.6 1,-0.2 6,-0.2 0.975 112.8 47.6 -63.1 -50.3 20.9 43.0 65.8 513 206 B F H 3< S+ 0 0 2 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.712 99.8 70.0 -66.2 -24.8 21.5 39.3 66.3 514 207 B A T 3< S+ 0 0 40 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.689 82.1 84.6 -66.8 -18.6 22.9 39.9 69.8 515 208 B D S <> S- 0 0 59 -3,-1.6 4,-2.1 -4,-0.4 3,-0.4 -0.760 71.3-148.2 -93.4 121.7 19.4 40.8 71.1 516 209 B P H > S+ 0 0 82 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.816 98.8 56.3 -58.5 -32.9 17.2 37.8 72.1 517 210 B M H > S+ 0 0 124 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.882 107.1 48.9 -64.9 -36.8 14.1 39.7 71.1 518 211 B R H > S+ 0 0 25 -3,-0.4 4,-1.9 -6,-0.2 -1,-0.2 0.870 110.2 51.2 -67.7 -41.8 15.4 40.1 67.6 519 212 B R H X S+ 0 0 21 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.900 106.0 55.1 -64.8 -35.2 16.4 36.5 67.4 520 213 B H H X S+ 0 0 73 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.930 106.0 52.3 -63.2 -38.8 12.9 35.5 68.4 521 214 B V H X S+ 0 0 5 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.916 107.6 52.1 -59.9 -43.2 11.5 37.6 65.5 522 215 B M H X S+ 0 0 8 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.939 109.8 48.3 -63.4 -41.6 13.8 35.8 63.1 523 216 B C H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.911 110.1 51.5 -63.4 -44.2 12.6 32.4 64.4 524 217 B E H X S+ 0 0 10 -4,-2.6 4,-3.0 2,-0.2 -1,-0.2 0.893 107.0 55.4 -57.3 -41.8 8.9 33.6 64.0 525 218 B D H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.948 111.0 43.4 -54.8 -49.3 9.7 34.6 60.4 526 219 B Y H X S+ 0 0 3 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.853 109.8 55.6 -68.9 -31.8 10.9 31.1 59.7 527 220 B R H >X S+ 0 0 5 -4,-2.6 4,-1.2 -61,-0.3 3,-0.6 0.962 110.1 46.1 -65.8 -47.5 7.9 29.6 61.5 528 221 B A H ><>S+ 0 0 0 -4,-3.0 5,-2.4 1,-0.2 6,-0.7 0.902 109.0 58.6 -50.2 -46.0 5.7 31.6 59.1 529 222 B G H 3<5S+ 0 0 1 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.802 110.2 41.0 -55.5 -33.4 8.0 30.4 56.3 530 223 B A H <<5S+ 0 0 0 -4,-1.5 -1,-0.3 -3,-0.6 -2,-0.2 0.670 131.6 14.5 -88.2 -23.6 7.2 26.8 57.1 531 224 B Y T XX5S+ 0 0 101 -4,-1.2 4,-2.5 -3,-0.6 3,-0.6 0.537 127.0 22.1-122.6 -98.0 3.5 27.2 57.7 532 225 B A H 3>5S+ 0 0 24 1,-0.3 4,-2.7 -146,-0.2 5,-0.2 0.861 123.6 50.1 -52.4 -45.6 1.2 30.2 56.8 533 226 B D H 3> S+ 0 0 8 -6,-0.7 4,-2.7 -3,-0.6 -2,-0.2 0.919 111.9 48.0 -61.2 -50.3 3.7 28.1 52.5 535 228 B E H X S+ 0 0 83 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.867 109.7 53.4 -61.2 -35.1 -0.2 27.8 52.7 536 229 B H H X S+ 0 0 32 -4,-2.7 4,-1.6 -5,-0.2 -2,-0.2 0.954 112.1 44.2 -65.3 -44.6 -0.6 31.2 51.1 537 230 B D H X S+ 0 0 2 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.890 108.7 57.7 -66.2 -38.8 1.7 30.2 48.2 538 231 B K H X S+ 0 0 66 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.878 103.0 54.6 -62.1 -38.6 -0.1 26.8 47.9 539 232 B I H X S+ 0 0 105 -4,-2.1 4,-1.0 1,-0.2 -1,-0.2 0.923 109.5 47.0 -61.3 -43.5 -3.4 28.7 47.4 540 233 B D H ><>S+ 0 0 13 -4,-1.6 5,-2.7 1,-0.2 3,-0.5 0.915 110.7 51.6 -65.9 -39.1 -1.9 30.7 44.5 541 234 B V H ><5S+ 0 0 53 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.914 106.9 54.6 -61.1 -40.4 -0.4 27.5 42.9 542 235 B E H 3<5S+ 0 0 127 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.704 115.1 38.8 -69.1 -25.3 -3.8 25.8 43.1 543 236 B A T <<5S- 0 0 66 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.334 109.1-121.7-102.0 2.5 -5.5 28.7 41.2 544 237 B G T < 5 + 0 0 56 -3,-1.2 2,-0.3 -4,-0.4 -3,-0.2 0.841 46.9 178.9 57.4 37.8 -2.5 29.2 38.8 545 238 B N < - 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0 0 95 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.213 69.1 -66.8 -61.4 139.2 25.7 66.7 11.0 766 163 C A T 3 S+ 0 0 51 1,-0.3 -4,-0.0 2,-0.2 -3,-0.0 -0.341 112.4 28.5 -55.4 151.8 29.2 65.7 10.1 767 164 C P T 3> S+ 0 0 63 0, 0.0 4,-2.7 0, 0.0 -1,-0.3 -0.887 100.1 82.3 -93.7 24.9 31.9 66.2 11.3 768 165 C L H <> S+ 0 0 18 -3,-1.9 4,-1.7 2,-0.2 5,-0.2 0.948 101.2 31.8 -61.2 -60.5 30.7 66.4 14.9 769 166 C P H > S+ 0 0 0 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.945 118.7 56.9 -66.0 -35.0 30.4 62.7 15.9 770 167 C E H > S+ 0 0 26 1,-0.2 4,-1.3 2,-0.2 -2,-0.2 0.927 107.2 47.7 -55.9 -45.9 33.4 61.7 13.6 771 168 C N H < S+ 0 0 51 -4,-2.7 4,-0.3 1,-0.2 -1,-0.2 0.893 115.5 44.5 -69.5 -35.3 35.7 64.2 15.3 772 169 C L H >< S+ 0 0 0 -4,-1.7 3,-1.3 -5,-0.3 4,-0.5 0.919 108.8 55.9 -73.0 -41.7 34.7 63.0 18.8 773 170 C L H 3< S+ 0 0 3 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.738 94.9 69.3 -62.3 -26.3 34.9 59.3 18.0 774 171 C G T 3< S+ 0 0 40 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.640 85.1 70.8 -71.7 -15.7 38.5 59.6 16.8 775 172 C G S < S- 0 0 44 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.990 125.8 -9.1 -59.5 -60.2 39.8 60.2 20.3 776 173 C D S > S+ 0 0 69 -4,-0.5 4,-1.8 -3,-0.2 3,-0.3 -0.577 71.8 161.2-144.3 68.9 39.3 56.7 21.7 777 174 C P H > S+ 0 0 20 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.858 75.5 59.4 -65.8 -31.4 37.3 54.6 19.2 778 175 C D H > S+ 0 0 55 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.916 106.1 47.7 -65.0 -36.6 38.3 51.4 20.8 779 176 C F H > S+ 0 0 60 -3,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.912 112.2 50.6 -67.2 -42.2 36.8 52.4 24.1 780 177 C Y H X S+ 0 0 2 -4,-1.8 4,-2.0 1,-0.2 5,-0.2 0.932 111.1 45.3 -64.5 -51.3 33.6 53.5 22.4 781 178 C V H X S+ 0 0 1 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.907 115.3 47.0 -63.6 -42.2 33.0 50.3 20.4 782 179 C K H X S+ 0 0 79 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 0.892 111.0 53.4 -65.9 -37.0 33.8 48.0 23.3 783 180 C A H X S+ 0 0 28 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.865 110.0 46.5 -61.8 -42.4 31.6 50.1 25.6 784 181 C K H X S+ 0 0 7 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.913 111.8 50.8 -68.3 -45.1 28.6 49.8 23.2 785 182 C L H < S+ 0 0 1 -4,-2.2 4,-0.4 -5,-0.2 -2,-0.2 0.944 115.8 41.4 -59.5 -44.1 29.1 46.1 22.7 786 183 C A H >< S+ 0 0 15 -4,-2.4 3,-1.6 1,-0.2 6,-0.4 0.928 108.8 61.1 -72.6 -39.1 29.2 45.5 26.5 787 184 C S H 3< S+ 0 0 55 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.798 103.9 46.1 -64.7 -33.5 26.3 47.9 27.4 788 185 C W T 3< S+ 0 0 21 -4,-1.5 95,-2.9 -3,-0.2 -1,-0.3 0.477 92.3 96.8 -92.4 4.2 23.6 46.2 25.4 789 186 C T S < S- 0 0 0 -3,-1.6 92,-0.0 -4,-0.4 5,-0.0 -0.407 84.4-115.4 -82.4 164.9 24.3 42.7 26.5 790 187 C R S S+ 0 0 58 1,-0.2 -1,-0.1 -2,-0.1 91,-0.1 0.953 116.8 45.4 -59.7 -48.0 22.4 41.0 29.4 791 188 C A S S- 0 0 47 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.680 102.8-129.3 -72.0 -24.9 25.6 40.8 31.4 792 189 C G S S+ 0 0 43 -6,-0.4 2,-0.2 1,-0.3 -6,-0.1 0.611 79.2 75.1 82.4 14.8 26.8 44.3 30.8 793 190 C D S S- 0 0 62 -7,-0.2 3,-0.4 -8,-0.1 -1,-0.3 -0.719 95.0 -94.5-139.7-172.6 30.3 43.1 29.7 794 191 C L S > S+ 0 0 57 -2,-0.2 3,-1.8 1,-0.2 8,-0.1 0.330 86.7 108.1 -89.8 6.1 32.0 41.4 26.7 795 192 C S T 3 S+ 0 0 88 1,-0.3 -1,-0.2 -9,-0.0 -9,-0.0 0.787 71.8 57.0 -59.7 -31.1 31.7 37.8 28.1 796 193 C A T 3 S+ 0 0 34 -3,-0.4 2,-0.3 -10,-0.1 -1,-0.3 0.619 95.6 79.4 -74.2 -16.8 29.1 36.7 25.7 797 194 C F S < S- 0 0 10 -3,-1.8 -148,-0.0 91,-0.0 91,-0.0 -0.721 86.1-114.6 -92.8 146.3 31.2 37.4 22.6 798 195 C D >> - 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