==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DEHALOGENASE 07-AUG-97 1AQ6 . COMPND 2 MOLECULE: L-2-HALOACID DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOBACTER AUTOTROPHICUS; . AUTHOR I.S.RIDDER,H.J.ROZEBOOM,K.H.KALK,B.W.DIJKSTRA . 490 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18668.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 367 74.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 10.6 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 . 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 . 28 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 16.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 183 37.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.4 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 0 1 0 3 4 4 4 2 0 0 0 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 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 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 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 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 M 0 0 193 0, 0.0 2,-0.8 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -46.7 43.1 28.2 -1.7 2 2 A I + 0 0 51 1,-0.2 165,-0.2 239,-0.1 164,-0.1 -0.629 360.0 160.5 -74.4 113.1 42.3 25.8 1.1 3 3 A K + 0 0 108 163,-2.7 106,-2.5 -2,-0.8 2,-0.3 0.655 59.2 31.9-105.7 -22.9 39.2 24.2 -0.4 4 4 A A E -ab 109 167A 0 162,-2.2 164,-3.3 104,-0.2 2,-0.5 -0.994 56.6-152.3-143.3 146.1 39.2 21.1 1.8 5 5 A V E -ab 110 168A 0 104,-2.9 106,-1.9 -2,-0.3 2,-0.5 -0.971 21.9-167.1-114.5 117.4 40.2 19.8 5.2 6 6 A V E -ab 111 169A 0 162,-2.8 164,-3.2 -2,-0.5 2,-0.4 -0.960 5.2-155.2-114.8 124.0 41.1 16.1 5.2 7 7 A F E -ab 112 170A 0 104,-3.2 106,-2.2 -2,-0.5 164,-0.2 -0.789 15.7-134.6-107.3 138.7 41.5 14.2 8.5 8 8 A D - 0 0 6 162,-2.9 5,-0.4 -2,-0.4 106,-0.2 -0.482 26.2-152.3 -69.2 156.8 43.4 11.1 9.5 9 9 A A >>> + 0 0 0 104,-0.3 5,-1.9 3,-0.2 4,-1.7 0.892 65.4 64.2-103.7 -70.3 41.0 8.9 11.6 10 10 A Y B 345S+f 14 0B 5 1,-0.3 162,-0.1 2,-0.2 5,-0.1 -0.370 123.3 0.1 -63.9 117.3 42.6 6.6 14.2 11 11 A G T 345S+ 0 0 9 3,-2.5 -1,-0.3 -2,-0.3 4,-0.1 0.264 131.3 62.0 91.1 -15.7 44.3 8.7 16.9 12 12 A T T <45S+ 0 0 0 -3,-1.5 -3,-0.2 2,-0.1 -2,-0.2 0.804 123.3 7.2-107.8 -59.0 43.4 12.0 15.2 13 13 A L T <5S+ 0 0 1 -4,-1.7 82,-2.2 -5,-0.4 2,-0.4 0.735 133.4 48.5 -90.2 -29.4 39.6 12.2 15.2 14 14 A F B - 0 0 43 78,-2.9 3,-1.3 -2,-0.4 78,-0.4 -0.623 15.0-166.2 -81.7 112.8 40.8 8.0 20.6 16 16 A V G > S+ 0 0 12 -2,-0.7 3,-0.8 1,-0.3 -1,-0.2 0.686 87.2 65.1 -72.8 -13.9 42.6 4.7 20.2 17 17 A Q G > S+ 0 0 68 1,-0.2 3,-1.8 2,-0.1 -1,-0.3 0.599 78.9 86.8 -78.7 -13.2 42.9 4.4 24.0 18 18 A S G < S+ 0 0 40 -3,-1.3 3,-0.4 1,-0.3 4,-0.3 0.588 71.0 71.8 -69.7 -1.7 39.0 4.2 24.2 19 19 A V G <> S+ 0 0 4 -3,-0.8 4,-2.1 1,-0.2 5,-0.3 0.439 70.4 105.0 -83.5 -2.3 39.2 0.3 23.7 20 20 A A H <> S+ 0 0 35 -3,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.885 73.0 50.7 -49.8 -48.6 40.5 0.2 27.3 21 21 A D H 4 S+ 0 0 138 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.938 113.9 45.5 -61.6 -41.6 37.4 -1.1 29.0 22 22 A A H >> S+ 0 0 48 -4,-0.3 3,-0.7 1,-0.2 4,-0.6 0.807 113.0 48.5 -69.1 -33.3 37.0 -3.9 26.5 23 23 A T H >X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 3,-0.6 0.837 99.9 65.8 -79.1 -27.2 40.7 -5.0 26.6 24 24 A E H 3< S+ 0 0 79 -4,-2.1 -1,-0.2 -5,-0.3 5,-0.2 0.481 101.1 53.7 -71.7 1.4 40.7 -5.0 30.4 25 25 A R H <4 S+ 0 0 218 -3,-0.7 -1,-0.2 2,-0.1 -2,-0.2 0.667 99.9 57.2-103.8 -29.7 38.2 -7.9 30.0 26 26 A A H << S+ 0 0 22 -4,-0.6 -2,-0.2 -3,-0.6 -3,-0.1 0.860 133.5 5.5 -70.5 -32.6 40.5 -10.0 27.7 27 27 A Y S >< S- 0 0 52 -4,-1.5 3,-3.5 0, 0.0 4,-0.4 -0.644 80.5-140.4-154.3 88.1 43.0 -9.8 30.5 28 28 A P T 3 S+ 0 0 98 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.194 96.6 21.5 -48.6 129.4 42.0 -8.2 33.8 29 29 A G T 3 S+ 0 0 46 -5,-0.2 4,-0.1 1,-0.1 -5,-0.1 0.457 118.7 67.7 85.5 -1.3 45.0 -6.2 35.0 30 30 A R <> + 0 0 33 -3,-3.5 4,-2.6 -7,-0.2 5,-0.2 0.246 58.1 108.2-135.2 20.4 46.5 -6.0 31.4 31 31 A G H > S+ 0 0 1 -4,-0.4 4,-2.6 1,-0.2 5,-0.2 0.907 81.9 51.2 -61.0 -43.9 44.0 -3.8 29.5 32 32 A E H > S+ 0 0 155 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.940 112.2 46.0 -62.5 -46.3 46.5 -0.9 29.4 33 33 A Y H > S+ 0 0 7 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.919 113.3 50.2 -58.6 -49.1 49.3 -3.2 28.0 34 34 A I H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 0.929 107.3 53.5 -59.5 -48.3 46.9 -4.7 25.4 35 35 A T H X S+ 0 0 1 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.882 113.3 43.2 -52.8 -45.9 45.6 -1.3 24.2 36 36 A Q H X S+ 0 0 15 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.923 116.3 43.2 -72.6 -46.4 49.2 -0.1 23.5 37 37 A V H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.873 111.9 55.8 -67.3 -37.8 50.7 -3.1 21.9 38 38 A W H X S+ 0 0 0 -4,-2.8 4,-2.0 -5,-0.3 -1,-0.2 0.937 111.3 42.8 -60.4 -47.8 47.6 -3.7 19.8 39 39 A R H X S+ 0 0 17 -4,-1.7 4,-2.3 -5,-0.3 -2,-0.2 0.921 115.0 50.4 -61.5 -47.6 47.8 -0.1 18.3 40 40 A Q H X S+ 0 0 1 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.916 114.0 44.1 -56.0 -44.4 51.5 -0.4 17.8 41 41 A K H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.793 108.8 56.9 -75.2 -30.7 51.3 -3.7 16.0 42 42 A Q H X S+ 0 0 0 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.936 111.7 44.0 -62.6 -45.5 48.3 -2.6 13.9 43 43 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.968 114.9 48.0 -62.5 -53.9 50.5 0.3 12.7 44 44 A E H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.876 111.8 49.7 -55.3 -42.4 53.5 -1.9 12.1 45 45 A Y H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.856 107.4 54.4 -69.6 -32.9 51.4 -4.6 10.3 46 46 A S H X S+ 0 0 0 -4,-2.0 4,-1.7 -3,-0.2 -1,-0.2 0.923 114.2 42.3 -60.0 -47.3 49.9 -1.9 8.0 47 47 A W H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.919 117.0 45.2 -66.9 -46.0 53.4 -0.8 7.0 48 48 A L H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.882 111.7 50.2 -73.6 -35.3 55.0 -4.2 6.7 49 49 A R H X>S+ 0 0 36 -4,-2.8 5,-2.8 2,-0.2 4,-0.6 0.936 115.4 45.8 -65.9 -43.5 52.1 -5.8 4.7 50 50 A A H ><5S+ 0 0 16 -4,-1.7 3,-1.2 -5,-0.3 -2,-0.2 0.935 111.7 49.3 -64.4 -45.8 52.3 -2.7 2.3 51 51 A L H 3<5S+ 0 0 9 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.813 111.9 50.1 -65.6 -31.1 56.1 -2.7 2.0 52 52 A M H 3<5S- 0 0 10 -4,-1.7 -1,-0.3 343,-0.2 -2,-0.2 0.603 113.2-118.9 -77.7 -17.9 56.1 -6.5 1.2 53 53 A G T <<5S+ 0 0 54 -3,-1.2 -3,-0.2 -4,-0.6 2,-0.2 0.827 80.9 119.4 77.6 34.3 53.3 -6.0 -1.5 54 54 A R < - 0 0 136 -5,-2.8 -4,-0.1 -6,-0.2 -1,-0.1 -0.561 44.2-177.1-129.0 63.8 51.0 -8.3 0.5 55 55 A Y + 0 0 44 89,-0.2 2,-0.3 -2,-0.2 -9,-0.1 -0.336 12.6 170.6 -66.3 148.8 48.0 -6.1 1.3 56 56 A A - 0 0 28 -10,-0.1 5,-0.1 -2,-0.1 -6,-0.1 -0.932 43.9 -94.2-148.1 145.7 45.1 -7.3 3.4 57 57 A D > - 0 0 57 -2,-0.3 4,-2.3 1,-0.1 3,-0.4 -0.096 37.2-101.2 -65.6 168.8 42.5 -4.7 4.6 58 58 A F H > S+ 0 0 0 57,-0.5 4,-3.2 1,-0.2 5,-0.2 0.750 120.1 62.6 -61.2 -24.0 42.6 -2.9 8.0 59 59 A W H > S+ 0 0 49 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.935 109.2 40.7 -67.3 -43.2 40.0 -5.3 9.4 60 60 A G H > S+ 0 0 10 -3,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.907 116.1 50.7 -68.4 -43.4 42.4 -8.2 8.9 61 61 A V H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.926 110.1 50.3 -58.4 -45.8 45.4 -6.1 10.0 62 62 A T H X S+ 0 0 0 -4,-3.2 4,-1.8 1,-0.2 -1,-0.2 0.886 113.4 44.9 -60.5 -42.4 43.5 -5.1 13.2 63 63 A R H X S+ 0 0 62 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.886 112.6 50.8 -69.8 -39.4 42.6 -8.8 14.0 64 64 A E H X S+ 0 0 34 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.912 111.0 49.0 -64.2 -40.7 46.2 -9.9 13.2 65 65 A A H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.898 111.4 49.9 -66.3 -39.7 47.6 -7.3 15.5 66 66 A L H X S+ 0 0 0 -4,-1.8 4,-2.9 -5,-0.2 5,-0.4 0.938 109.4 51.0 -63.8 -43.0 45.2 -8.3 18.3 67 67 A A H X S+ 0 0 22 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.908 111.0 48.7 -59.1 -45.5 46.1 -12.0 17.9 68 68 A Y H X S+ 0 0 5 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.958 112.3 48.8 -58.6 -49.2 49.8 -11.1 18.2 69 69 A T H X S+ 0 0 0 -4,-2.3 4,-0.8 2,-0.2 3,-0.4 0.940 114.7 42.4 -60.1 -51.7 49.2 -8.9 21.3 70 70 A L H ><>S+ 0 0 1 -4,-2.9 5,-2.1 1,-0.2 3,-0.6 0.861 109.8 60.4 -64.1 -33.0 47.1 -11.6 23.1 71 71 A G H ><5S+ 0 0 11 -4,-2.1 3,-1.9 -5,-0.4 -1,-0.2 0.875 95.2 61.7 -61.0 -35.7 49.6 -14.2 22.0 72 72 A T H 3<5S+ 0 0 0 -4,-1.8 -1,-0.2 -3,-0.4 376,-0.2 0.871 102.8 51.5 -61.1 -34.0 52.3 -12.3 23.9 73 73 A L T <<5S- 0 0 7 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.417 128.1 -98.5 -78.8 -2.6 50.4 -13.0 27.1 74 74 A G T < 5S+ 0 0 50 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.493 80.7 133.0 99.0 4.9 50.1 -16.7 26.4 75 75 A L < - 0 0 58 -5,-2.1 -1,-0.3 -6,-0.1 -2,-0.0 -0.471 41.5-163.6 -89.3 160.4 46.6 -16.7 24.9 76 76 A E - 0 0 165 -2,-0.1 2,-0.1 2,-0.0 -9,-0.1 -0.659 19.2-172.2-140.7 75.5 45.5 -18.4 21.7 77 77 A P - 0 0 33 0, 0.0 2,-0.1 0, 0.0 -6,-0.0 -0.486 18.9-126.2 -71.7 144.7 42.2 -16.7 20.9 78 78 A D > - 0 0 108 -2,-0.1 4,-2.6 1,-0.1 3,-0.3 -0.417 29.2 -98.2 -88.1 171.1 40.1 -18.1 18.0 79 79 A E H > S+ 0 0 89 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.866 121.3 53.7 -56.9 -43.4 38.8 -16.1 15.1 80 80 A S H > S+ 0 0 93 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.903 111.7 46.7 -61.0 -40.0 35.3 -15.6 16.5 81 81 A F H > S+ 0 0 92 -3,-0.3 4,-2.8 2,-0.2 5,-0.3 0.960 113.8 48.6 -63.1 -49.4 36.8 -14.2 19.7 82 82 A L H X S+ 0 0 12 -4,-2.6 4,-3.0 1,-0.2 -2,-0.2 0.924 111.6 48.3 -57.4 -45.8 39.2 -12.0 17.7 83 83 A A H X S+ 0 0 28 -4,-3.2 4,-0.9 2,-0.2 -1,-0.2 0.902 113.3 47.9 -65.7 -39.5 36.5 -10.6 15.4 84 84 A D H >< S+ 0 0 108 -4,-2.0 3,-0.8 -5,-0.3 4,-0.2 0.966 116.1 43.0 -62.5 -52.3 34.1 -9.9 18.4 85 85 A M H >< S+ 0 0 13 -4,-2.8 3,-2.2 1,-0.2 -2,-0.2 0.914 106.7 60.7 -62.4 -42.2 36.9 -8.1 20.4 86 86 A A H >< S+ 0 0 0 -4,-3.0 3,-2.2 1,-0.3 4,-0.3 0.741 82.9 81.3 -63.0 -15.8 38.2 -6.2 17.4 87 87 A Q G X< S+ 0 0 70 -4,-0.9 3,-1.7 -3,-0.8 -1,-0.3 0.754 73.1 79.4 -61.2 -19.4 34.8 -4.5 17.0 88 88 A A G X S+ 0 0 8 -3,-2.2 3,-1.5 1,-0.3 -1,-0.3 0.863 84.7 60.7 -53.6 -34.9 36.1 -2.2 19.8 89 89 A Y G X S+ 0 0 0 -3,-2.2 3,-0.5 1,-0.3 -1,-0.3 0.733 99.3 55.8 -68.5 -16.5 38.0 -0.4 17.0 90 90 A N G < S+ 0 0 10 -3,-1.7 -1,-0.3 -4,-0.3 37,-0.2 0.349 108.1 48.3 -94.9 5.1 34.7 0.4 15.3 91 91 A R G < S+ 0 0 135 -3,-1.5 -1,-0.2 -4,-0.2 -2,-0.2 0.071 74.1 151.3-130.9 21.4 33.3 2.1 18.4 92 92 A L < - 0 0 3 -3,-0.5 -76,-0.1 1,-0.1 -3,-0.1 -0.312 50.8-112.9 -58.8 139.9 36.2 4.4 19.3 93 93 A T - 0 0 83 -78,-0.4 -78,-2.9 -79,-0.1 -75,-0.2 -0.502 29.7-124.5 -72.2 131.7 35.1 7.6 21.1 94 94 A P B -G 14 0B 36 0, 0.0 -80,-0.3 0, 0.0 -81,-0.1 -0.456 37.2 -90.4 -69.7 155.6 35.7 10.8 19.1 95 95 A Y > - 0 0 44 -82,-2.2 3,-2.0 1,-0.1 4,-0.4 -0.364 43.4-111.5 -64.4 144.7 37.8 13.5 20.8 96 96 A P T 3 S+ 0 0 125 0, 0.0 4,-0.4 0, 0.0 3,-0.2 0.776 113.2 45.2 -48.7 -37.0 35.4 15.8 22.6 97 97 A D T 3> S+ 0 0 27 1,-0.2 4,-2.6 2,-0.1 5,-0.2 0.353 84.0 97.1 -93.0 5.7 35.9 18.8 20.4 98 98 A A H <> S+ 0 0 0 -3,-2.0 4,-3.0 2,-0.2 5,-0.2 0.942 84.3 46.8 -60.9 -51.7 35.7 17.0 17.0 99 99 A A H > S+ 0 0 54 -4,-0.4 4,-2.0 -3,-0.2 5,-0.2 0.964 114.0 47.1 -58.6 -51.3 32.0 17.8 16.4 100 100 A Q H > S+ 0 0 108 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.928 114.7 48.8 -55.6 -44.9 32.4 21.5 17.3 101 101 A C H X S+ 0 0 1 -4,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.927 111.3 47.7 -59.4 -47.6 35.6 21.6 15.0 102 102 A L H X S+ 0 0 0 -4,-3.0 4,-0.8 1,-0.2 -1,-0.2 0.773 112.6 49.4 -66.6 -29.7 33.9 20.0 12.0 103 103 A A H < S+ 0 0 65 -4,-2.0 3,-0.4 -5,-0.2 -1,-0.2 0.882 110.4 49.3 -78.2 -38.2 30.9 22.2 12.2 104 104 A E H < S+ 0 0 110 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.648 102.7 64.0 -75.0 -15.3 32.9 25.4 12.4 105 105 A L H >< S+ 0 0 0 -4,-1.0 3,-2.0 -5,-0.2 -1,-0.2 0.845 85.0 128.8 -77.0 -35.4 35.0 24.3 9.4 106 106 A A T 3< + 0 0 41 -4,-0.8 3,-0.1 -3,-0.4 27,-0.0 -0.258 50.7 48.0 -55.3 142.1 32.0 24.4 7.0 107 107 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.4 0, 0.0 -2,-0.1 -0.909 98.1 89.3 -91.6 26.5 31.7 25.6 4.5 108 108 A L S < S- 0 0 35 -3,-2.0 2,-0.3 1,-0.1 -104,-0.2 -0.344 93.3 -95.1 -69.5 159.7 35.0 24.1 3.6 109 109 A K E -a 4 0A 80 -106,-2.5 -104,-2.9 -3,-0.1 2,-0.4 -0.603 46.4-155.3 -74.9 136.8 34.9 20.6 2.1 110 110 A R E +a 5 0A 33 -2,-0.3 25,-2.5 -106,-0.2 26,-1.0 -0.966 23.0 148.3-122.3 135.9 35.4 18.0 4.9 111 111 A A E -ac 6 136A 0 -106,-1.9 -104,-3.2 -2,-0.4 2,-0.4 -0.982 35.6-127.8-157.6 167.5 36.7 14.5 4.6 112 112 A I E -ac 7 137A 0 24,-1.6 26,-2.4 -2,-0.3 2,-0.5 -0.946 9.4-165.8-117.7 142.5 38.6 11.6 6.2 113 113 A L E + c 0 138A 0 -106,-2.2 2,-0.3 -2,-0.4 -104,-0.3 -0.956 31.5 163.3-126.7 106.2 41.5 9.7 4.6 114 114 A S E - 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0 0 6 162,-3.0 5,-0.5 -2,-0.4 106,-0.2 -0.448 26.7-152.4 -64.2 152.2 70.3 -10.8 8.4 255 9 B A >>> + 0 0 0 104,-0.3 5,-2.2 3,-0.2 3,-1.5 0.886 66.0 64.5 -99.3 -68.9 72.9 -8.7 10.3 256 10 B Y B 345S+m 260 0D 3 1,-0.3 -1,-0.1 2,-0.2 5,-0.1 -0.438 122.2 1.9 -68.5 118.4 71.4 -6.4 13.0 257 11 B G T 345S+ 0 0 8 3,-2.3 -1,-0.3 -2,-0.4 4,-0.1 0.235 132.8 59.8 93.3 -15.6 69.8 -8.4 15.8 258 12 B T T <45S+ 0 0 0 -3,-1.5 -3,-0.2 159,-0.1 -2,-0.2 0.810 122.4 7.4-110.1 -64.1 70.8 -11.7 14.1 259 13 B L T <5S+ 0 0 1 -4,-1.4 82,-2.3 -5,-0.5 2,-0.4 0.756 133.0 49.2 -87.2 -30.9 74.6 -12.0 13.7 260 14 B F B - 0 0 46 78,-3.2 3,-1.4 -2,-0.4 78,-0.5 -0.670 14.7-166.1 -83.3 111.0 73.9 -7.8 19.2 262 16 B V G > S+ 0 0 12 -2,-0.8 3,-0.7 1,-0.3 -1,-0.2 0.675 86.6 67.2 -70.3 -13.2 72.0 -4.4 19.0 263 17 B Q G > S+ 0 0 74 1,-0.2 3,-1.9 2,-0.1 -1,-0.3 0.705 77.1 86.7 -77.3 -14.1 72.1 -4.2 22.8 264 18 B S G < + 0 0 41 -3,-1.4 3,-0.4 1,-0.3 -1,-0.2 0.439 68.6 76.1 -72.0 7.9 75.9 -3.8 22.6 265 19 B V G <> + 0 0 1 -3,-0.7 4,-2.2 1,-0.2 3,-0.4 0.457 65.1 110.0 -89.0 -1.3 75.5 -0.0 22.1 266 20 B A H <> S+ 0 0 44 -3,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.809 73.0 48.6 -46.0 -43.9 74.8 0.1 25.9 267 21 B D H > S+ 0 0 138 -3,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.918 112.3 48.6 -67.5 -44.0 78.1 1.8 26.9 268 22 B A H > S+ 0 0 9 -3,-0.4 4,-1.5 -4,-0.2 -2,-0.2 0.880 114.6 45.3 -60.0 -42.6 77.7 4.5 24.3 269 23 B T H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.909 108.4 54.9 -71.9 -41.1 74.1 5.2 25.3 270 24 B E H < S+ 0 0 73 -4,-2.4 6,-0.2 -5,-0.3 -2,-0.2 0.866 108.6 51.5 -60.3 -32.9 74.8 5.2 29.0 271 25 B R H < S+ 0 0 184 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.885 105.6 54.7 -67.7 -40.3 77.4 7.9 28.2 272 26 B A H < S+ 0 0 20 -4,-1.5 -2,-0.2 1,-0.3 -1,-0.2 0.845 133.8 1.9 -64.3 -33.2 74.8 10.0 26.2 273 27 B Y S >< S- 0 0 61 -4,-1.7 3,-3.2 -3,-0.0 4,-0.4 -0.601 79.9-137.8-157.6 86.8 72.5 10.0 29.2 274 28 B P T 3 S+ 0 0 96 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.201 94.5 20.8 -48.4 131.2 73.7 8.4 32.5 275 29 B G T 3 S+ 0 0 48 1,-0.0 4,-0.1 -5,-0.0 -5,-0.1 0.294 118.6 67.1 87.6 -7.4 70.7 6.4 33.9 276 30 B R <> + 0 0 44 -3,-3.2 4,-2.7 -6,-0.2 5,-0.2 0.251 60.3 110.5-127.2 14.3 68.9 6.3 30.6 277 31 B G H > S+ 0 0 2 -4,-0.4 4,-2.5 1,-0.2 5,-0.2 0.907 80.5 48.2 -56.4 -45.4 71.2 4.0 28.6 278 32 B E H > S+ 0 0 146 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.895 112.1 49.6 -67.5 -37.7 68.7 1.1 28.4 279 33 B Y H > S+ 0 0 11 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.939 112.2 48.0 -63.6 -46.7 65.8 3.4 27.4 280 34 B I H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 5,-0.3 0.940 108.7 54.2 -62.1 -44.8 67.9 5.0 24.6 281 35 B T H X S+ 0 0 2 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.916 113.2 42.1 -52.8 -50.5 69.1 1.6 23.3 282 36 B Q H X S+ 0 0 18 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.925 117.3 43.7 -66.2 -47.0 65.6 0.2 22.9 283 37 B V H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.903 112.2 54.9 -71.4 -34.9 63.9 3.3 21.5 284 38 B W H X S+ 0 0 0 -4,-3.0 4,-2.0 -5,-0.3 -1,-0.2 0.931 111.2 44.4 -60.8 -48.6 66.9 3.9 19.1 285 39 B R H X S+ 0 0 19 -4,-2.1 4,-1.9 -5,-0.3 -2,-0.2 0.916 114.4 48.9 -63.1 -44.6 66.5 0.4 17.7 286 40 B Q H X S+ 0 0 1 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.929 114.0 45.2 -61.0 -45.1 62.7 0.6 17.4 287 41 B K H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.808 107.6 58.2 -71.0 -32.4 62.8 3.9 15.6 288 42 B Q H X S+ 0 0 0 -4,-2.0 4,-1.9 -5,-0.3 -1,-0.2 0.920 110.8 43.9 -60.0 -45.5 65.7 2.8 13.3 289 43 B L H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.961 114.5 48.5 -65.2 -48.6 63.4 -0.1 12.2 290 44 B E H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.883 111.6 49.7 -60.0 -44.5 60.3 2.2 11.8 291 45 B Y H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 5,-0.3 0.849 108.4 53.2 -66.4 -35.0 62.2 4.8 9.9 292 46 B S H X S+ 0 0 0 -4,-1.9 4,-1.6 -5,-0.2 -2,-0.2 0.946 114.8 41.8 -62.2 -44.3 63.6 2.2 7.5 293 47 B W H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.924 117.1 46.4 -70.8 -40.2 60.0 1.0 6.8 294 48 B L H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.893 111.3 49.1 -76.1 -36.0 58.5 4.4 6.6 295 49 B R H X>S+ 0 0 32 -4,-2.6 5,-3.1 2,-0.2 4,-0.8 0.920 115.1 47.1 -67.4 -39.2 61.1 6.0 4.3 296 50 B A H ><5S+ 0 0 16 -4,-1.6 3,-1.0 -5,-0.3 -2,-0.2 0.957 112.4 48.3 -66.2 -46.7 60.8 3.0 2.0 297 51 B L H 3<5S+ 0 0 8 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.858 111.5 50.3 -65.7 -32.2 57.0 3.0 2.0 298 52 B M H 3<5S- 0 0 11 -4,-2.1 -1,-0.3 -149,-0.2 -2,-0.2 0.680 112.1-120.2 -74.1 -22.7 56.9 6.7 1.3 299 53 B G T <<5S+ 0 0 57 -3,-1.0 -3,-0.2 -4,-0.8 -2,-0.1 0.831 81.0 118.2 81.5 31.4 59.4 6.3 -1.6 300 54 B R < - 0 0 106 -5,-3.1 -4,-0.1 -6,-0.2 -3,-0.1 -0.517 46.6-173.8-128.8 66.6 61.8 8.6 0.1 301 55 B Y + 0 0 48 89,-0.2 2,-0.3 -5,-0.2 90,-0.1 -0.232 14.0 171.7 -65.3 146.6 64.9 6.4 0.7 302 56 B A - 0 0 24 -10,-0.1 -2,-0.1 -2,-0.0 5,-0.1 -0.945 42.4 -97.8-143.6 145.3 67.9 7.5 2.7 303 57 B D >> - 0 0 57 -2,-0.3 4,-2.2 1,-0.1 3,-0.6 -0.195 37.2 -99.9 -68.3 171.4 70.6 5.0 3.5 304 58 B F H 3> S+ 0 0 0 57,-0.6 4,-2.1 1,-0.2 -1,-0.1 0.633 121.0 63.0 -66.3 -12.2 70.7 3.3 6.9 305 59 B W H 3> S+ 0 0 49 2,-0.2 4,-1.9 3,-0.2 -1,-0.2 0.908 108.7 41.1 -78.4 -36.7 73.5 5.7 8.1 306 60 B G H <> S+ 0 0 10 -3,-0.6 4,-2.8 2,-0.2 -2,-0.2 0.916 116.0 50.8 -71.8 -41.1 71.0 8.5 7.7 307 61 B V H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 5,-0.2 0.927 109.6 50.5 -60.5 -46.1 68.2 6.4 9.2 308 62 B T H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.903 114.0 43.3 -61.5 -44.1 70.3 5.4 12.2 309 63 B R H X S+ 0 0 64 -4,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.901 113.6 51.6 -69.8 -40.3 71.3 9.0 13.0 310 64 B E H X S+ 0 0 34 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.920 111.6 47.3 -58.8 -47.1 67.7 10.2 12.4 311 65 B A H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.883 112.8 49.9 -63.1 -37.5 66.4 7.5 14.8 312 66 B L H X S+ 0 0 0 -4,-2.0 4,-2.6 -5,-0.2 5,-0.3 0.912 109.3 50.4 -67.6 -42.8 69.1 8.5 17.4 313 67 B A H X S+ 0 0 22 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.907 111.9 48.7 -58.3 -48.2 68.2 12.3 17.1 314 68 B Y H X S+ 0 0 5 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.942 112.2 48.6 -53.8 -52.4 64.5 11.4 17.7 315 69 B T H X S+ 0 0 0 -4,-2.1 4,-0.8 1,-0.2 3,-0.3 0.923 113.6 44.4 -59.3 -49.3 65.4 9.2 20.7 316 70 B L H <>S+ 0 0 0 -4,-2.6 5,-2.0 1,-0.2 3,-0.4 0.832 110.0 59.1 -66.4 -31.0 67.6 11.8 22.4 317 71 B G H ><5S+ 0 0 9 -4,-2.0 3,-1.8 -5,-0.3 -2,-0.2 0.843 93.6 62.8 -66.9 -31.8 64.9 14.4 21.6 318 72 B T H 3<5S+ 0 0 0 -4,-1.7 -1,-0.2 -3,-0.3 -116,-0.2 0.873 103.3 51.9 -63.2 -31.7 62.2 12.5 23.6 319 73 B L T 3<5S- 0 0 9 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.381 127.6-102.1 -79.7 -1.9 64.5 13.2 26.6 320 74 B G T < 5S+ 0 0 49 -3,-1.8 -3,-0.2 1,-0.3 2,-0.2 0.616 78.5 133.3 90.7 12.3 64.6 16.9 25.8 321 75 B L < - 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0 0 13 -2,-0.1 -1,-0.1 -5,-0.1 -5,-0.1 -0.746 26.3-140.2 -87.1 116.3 55.9 -4.2 33.3 454 208 B A >> - 0 0 47 -2,-0.7 4,-1.1 1,-0.1 3,-1.0 -0.327 19.5-115.3 -72.3 154.5 59.4 -3.0 32.8 455 209 B P H >> S+ 0 0 40 0, 0.0 4,-1.5 0, 0.0 3,-0.8 0.875 114.8 57.1 -55.0 -42.9 60.4 -1.0 29.8 456 210 B L H 3> S+ 0 0 76 1,-0.3 4,-1.7 2,-0.2 5,-0.1 0.799 102.7 56.0 -60.3 -31.5 62.8 -3.6 28.5 457 211 B T H <> S+ 0 0 6 -3,-1.0 4,-2.5 2,-0.2 -1,-0.3 0.806 101.1 58.5 -68.3 -35.9 59.9 -6.1 28.5 458 212 B M H - 0 0 6 -47,-0.2 3,-1.3 -2,-0.2 -1,-0.1 -0.685 12.7-133.4 -84.3 136.9 54.7 -11.7 13.4 468 222 B T T 3 S+ 0 0 60 -2,-0.4 -1,-0.1 1,-0.3 -403,-0.1 0.784 102.8 52.9 -64.1 -28.9 51.1 -12.8 12.9 469 223 B Y T 3 S+ 0 0 16 2,-0.1 -1,-0.3 -408,-0.1 2,-0.2 0.591 97.3 92.1 -78.4 -13.7 50.7 -11.5 9.3 470 224 B A S < S- 0 0 22 -3,-1.3 2,-0.2 1,-0.1 -46,-0.1 -0.511 83.4-108.3 -87.2 151.2 53.9 -13.5 8.3 471 225 B E - 0 0 99 -47,-0.3 -44,-0.2 -2,-0.2 -4,-0.1 -0.545 47.9-104.4 -66.9 143.4 54.4 -16.9 6.9 472 226 B A - 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