==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-AUG-01 1JTG . COMPND 2 MOLECULE: BETA-LACTAMASE TEM; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR N.C.J.STRYNADKA,S.E.JENSEN,P.M.ALZARI,M.N.JAMES . 853 6 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32616.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 581 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 184 21.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 16 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 227 26.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.9 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 0 2 4 0 4 0 3 3 2 2 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 6 6 2 2 0 6 6 4 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 . 4 0 0 2 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 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 26 A H >> 0 0 77 0, 0.0 3,-1.5 0, 0.0 4,-1.2 0.000 360.0 360.0 360.0 140.2 1.4 8.4 68.8 2 27 A P H 3> + 0 0 76 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.750 360.0 63.3 -52.1 -28.9 3.4 5.1 68.3 3 28 A E H 3> S+ 0 0 94 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.865 99.8 53.6 -67.0 -33.2 2.1 4.7 64.7 4 29 A T H <> S+ 0 0 1 -3,-1.5 4,-2.4 1,-0.2 -1,-0.2 0.909 106.0 53.3 -66.0 -39.7 3.8 7.9 63.7 5 30 A L H X S+ 0 0 45 -4,-1.2 4,-2.1 1,-0.2 -1,-0.2 0.850 105.3 54.1 -63.4 -34.0 7.0 6.6 65.1 6 31 A V H X S+ 0 0 84 -4,-1.5 4,-2.0 1,-0.2 -1,-0.2 0.920 109.1 48.7 -65.4 -38.8 6.6 3.5 63.0 7 32 A K H X S+ 0 0 18 -4,-1.7 4,-2.5 1,-0.2 -2,-0.2 0.880 107.7 54.3 -68.8 -35.8 6.3 5.8 60.0 8 33 A V H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.921 110.0 47.0 -64.0 -42.0 9.4 7.7 61.0 9 34 A K H X S+ 0 0 125 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.887 110.1 52.7 -66.0 -39.1 11.4 4.5 61.1 10 35 A D H X S+ 0 0 56 -4,-2.0 4,-3.0 1,-0.2 5,-0.2 0.924 106.7 54.3 -61.1 -43.8 10.0 3.5 57.8 11 36 A A H X S+ 0 0 1 -4,-2.5 4,-2.9 1,-0.2 5,-0.4 0.916 105.3 52.6 -57.7 -44.0 11.1 6.9 56.4 12 37 A E H X>S+ 0 0 28 -4,-1.9 4,-1.3 1,-0.2 5,-1.1 0.874 112.9 45.3 -60.7 -35.7 14.7 6.2 57.6 13 38 A D H <5S+ 0 0 125 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.956 115.2 45.3 -70.3 -51.3 14.6 2.9 55.8 14 39 A Q H <5S+ 0 0 101 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.943 123.2 36.0 -55.1 -54.8 13.1 4.2 52.6 15 40 A L H <5S- 0 0 9 -4,-2.9 227,-0.6 -5,-0.2 228,-0.4 0.698 96.7-138.2 -74.6 -22.0 15.4 7.2 52.5 16 41 A G T <5S+ 0 0 60 -4,-1.3 2,-0.3 -5,-0.4 -3,-0.2 0.933 70.9 96.2 61.1 42.8 18.4 5.4 53.9 17 42 A A S -A 232 0A 36 5,-2.9 4,-2.0 -2,-0.4 207,-0.2 -0.628 20.7-148.2 -74.2 125.8 2.5 20.6 73.0 26 51 A L T 4 S+ 0 0 10 205,-2.5 -1,-0.2 -2,-0.5 206,-0.2 0.896 90.5 43.7 -63.5 -41.6 2.2 24.3 72.4 27 52 A N T 4 S+ 0 0 124 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.963 127.6 24.1 -69.8 -54.1 0.6 25.2 75.7 28 53 A S T 4 S- 0 0 61 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.739 92.2-132.7 -86.2 -25.1 2.7 23.1 78.1 29 54 A G < + 0 0 23 -4,-2.0 2,-0.3 1,-0.3 -3,-0.1 0.694 54.6 148.0 79.4 16.5 5.8 22.8 76.1 30 55 A K - 0 0 148 -5,-0.2 -5,-2.9 1,-0.1 2,-0.5 -0.648 54.4-112.9 -86.9 146.1 6.0 19.1 76.8 31 56 A I E -B 24 0A 82 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.643 30.5-178.2 -76.6 121.9 7.4 16.7 74.3 32 57 A L E S- 0 0 74 -9,-2.9 2,-0.3 -2,-0.5 -8,-0.2 0.823 70.8 -6.3 -88.1 -37.3 4.6 14.4 73.0 33 58 A E E +B 23 0A 40 -10,-1.4 -10,-2.4 2,-0.0 -1,-0.4 -0.975 67.3 178.8-153.5 150.7 6.8 12.3 70.7 34 59 A S E -B 22 0A 45 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.992 12.6-175.6-154.5 152.1 10.5 12.5 69.7 35 60 A F E S-B 21 0A 44 -14,-2.2 -14,-2.9 -2,-0.3 -2,-0.0 -0.930 84.3 -10.7-150.9 123.8 12.9 10.5 67.5 36 61 A R S > S+ 0 0 83 -2,-0.3 3,-1.4 -16,-0.2 123,-0.1 0.887 79.2 167.5 48.2 50.3 16.6 11.6 67.4 37 62 A P T 3 S+ 0 0 28 0, 0.0 122,-2.2 0, 0.0 123,-0.4 0.738 70.2 42.6 -65.2 -20.0 15.7 14.7 69.3 38 63 A E T 3 S+ 0 0 143 120,-0.2 2,-0.3 119,-0.1 -2,-0.1 0.085 86.6 105.1-115.9 20.8 19.3 15.6 70.0 39 64 A E S < S- 0 0 60 -3,-1.4 2,-0.3 1,-0.0 120,-0.1 -0.748 72.9-112.5 -95.9 150.2 21.0 14.8 66.8 40 65 A R + 0 0 56 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.648 35.1 176.9 -88.1 143.5 22.1 17.8 64.6 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.4 -2,-0.3 2,-0.1 -0.982 38.4 -98.3-139.3 150.1 20.6 18.6 61.3 42 67 A P E -E 155 0B 13 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.456 27.0-148.2 -65.8 134.1 21.1 21.5 58.8 43 68 A M > + 0 0 3 111,-2.3 3,-1.9 -2,-0.1 112,-0.1 0.844 27.5 175.8 -72.8 -34.6 18.4 24.1 59.3 44 69 A M G > S- 0 0 1 110,-0.5 3,-1.9 100,-0.4 4,-0.2 -0.245 70.3 -16.9 56.1-148.6 18.3 25.2 55.6 45 70 A S G > S+ 0 0 3 167,-0.4 3,-1.7 1,-0.3 -1,-0.3 0.579 120.5 85.6 -65.0 -6.9 15.6 27.8 55.0 46 71 A T G X> S+ 0 0 0 -3,-1.9 3,-1.3 1,-0.3 4,-0.6 0.779 77.0 70.6 -65.2 -19.8 13.8 26.9 58.3 47 72 A F H <> S+ 0 0 1 -3,-1.9 4,-2.4 1,-0.2 3,-0.4 0.727 77.8 80.1 -66.3 -17.5 16.2 29.4 60.0 48 73 A K H <> S+ 0 0 0 -3,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.762 86.0 57.5 -62.0 -25.0 14.4 32.2 58.2 49 74 A V H <> S+ 0 0 0 -3,-1.3 4,-1.7 -4,-0.3 -1,-0.2 0.895 108.8 45.2 -69.9 -40.4 11.6 32.1 60.9 50 75 A L H X S+ 0 0 1 -4,-0.6 4,-2.4 -3,-0.4 -2,-0.2 0.899 110.5 56.1 -67.7 -39.4 14.2 32.7 63.6 51 76 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.956 110.6 42.2 -55.4 -53.4 15.7 35.4 61.5 52 77 A a H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.805 109.5 59.1 -68.0 -25.8 12.4 37.3 61.3 53 78 A G H X S+ 0 0 0 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.928 107.9 46.2 -65.9 -40.1 11.8 36.6 64.9 54 79 A A H X S+ 0 0 4 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.893 111.0 52.4 -67.7 -37.8 15.0 38.4 65.7 55 80 A V H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 3,-0.3 0.941 109.1 50.1 -62.8 -44.7 14.0 41.3 63.3 56 81 A L H X S+ 0 0 1 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.827 103.8 58.8 -64.1 -33.0 10.7 41.7 65.1 57 82 A S H X S+ 0 0 29 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.909 107.0 47.5 -64.2 -37.6 12.4 41.8 68.5 58 83 A R H <>S+ 0 0 65 -4,-1.5 5,-2.9 -3,-0.3 6,-0.8 0.871 110.4 52.3 -69.4 -36.1 14.3 44.9 67.3 59 84 A I H ><5S+ 0 0 31 -4,-1.8 3,-1.5 4,-0.2 -2,-0.2 0.930 108.0 50.6 -63.7 -43.6 11.1 46.3 66.0 60 85 A D H 3<5S+ 0 0 55 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.889 109.2 52.7 -59.8 -38.5 9.5 45.8 69.4 61 86 A A T 3<5S- 0 0 64 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.526 116.8-117.2 -74.9 -5.8 12.5 47.6 70.9 62 87 A G T < 5S+ 0 0 58 -3,-1.5 -3,-0.2 -4,-0.4 -2,-0.1 0.719 87.5 112.4 76.3 21.3 12.0 50.5 68.5 63 88 A Q S - 0 0 102 -2,-0.3 3,-1.3 1,-0.1 29,-0.3 -0.978 15.8-137.5-128.0 142.2 10.7 49.6 61.6 66 91 A L T 3 S+ 0 0 37 -2,-0.4 29,-2.6 1,-0.2 30,-0.3 0.818 106.8 50.5 -61.2 -33.9 8.5 47.3 59.5 67 92 A G T 3 S+ 0 0 46 27,-0.2 2,-0.3 26,-0.2 -1,-0.2 0.402 76.7 124.9 -89.3 3.8 8.2 50.0 56.8 68 93 A R < - 0 0 95 -3,-1.3 26,-1.7 1,-0.1 2,-0.4 -0.488 58.7-133.4 -66.5 124.6 11.9 50.9 56.5 69 94 A R E -F 93 0C 111 -2,-0.3 2,-0.5 24,-0.2 24,-0.3 -0.648 14.6-154.5 -85.1 129.9 12.9 50.5 52.9 70 95 A I E -F 92 0C 15 22,-3.5 22,-2.0 -2,-0.4 2,-0.4 -0.888 4.1-156.2-106.4 126.9 16.1 48.6 52.1 71 96 A H + 0 0 137 -2,-0.5 2,-0.3 20,-0.2 18,-0.1 -0.831 22.3 161.6-101.0 140.2 17.9 49.4 48.9 72 97 A Y - 0 0 21 -2,-0.4 2,-0.2 16,-0.4 19,-0.1 -0.855 17.7-149.7-145.4-179.2 20.2 46.8 47.4 73 98 A S >> - 0 0 52 -2,-0.3 3,-1.7 18,-0.0 4,-0.5 -0.755 43.1 -70.3-144.9-172.2 21.9 46.0 44.1 74 99 A Q G >4 S+ 0 0 40 1,-0.3 3,-1.2 -2,-0.2 348,-0.0 0.825 120.8 66.0 -55.8 -35.8 23.1 43.4 41.8 75 100 A N G 34 S+ 0 0 75 1,-0.3 -1,-0.3 348,-0.0 337,-0.0 0.761 99.8 53.1 -60.8 -23.3 26.0 42.6 44.2 76 101 A D G <4 S+ 0 0 51 -3,-1.7 -1,-0.3 2,-0.0 -2,-0.2 0.640 83.1 108.5 -86.8 -16.8 23.5 41.4 46.7 77 102 A L << + 0 0 3 -3,-1.2 2,-0.3 -4,-0.5 335,-0.1 -0.409 41.8 173.7 -70.6 134.5 21.7 38.9 44.5 78 103 A V - 0 0 0 -2,-0.2 30,-0.3 1,-0.1 29,-0.1 -0.841 43.8 -61.3-130.3 167.8 22.2 35.2 45.2 79 104 A E S S+ 0 0 11 -2,-0.3 28,-0.2 1,-0.2 -1,-0.1 -0.181 116.0 27.4 -47.7 139.2 20.7 32.0 43.8 80 105 A Y S S+ 0 0 5 27,-0.1 27,-2.9 26,-0.1 28,-0.3 0.975 74.1 140.3 67.2 64.2 16.9 31.6 44.4 81 106 A S > + 0 0 0 25,-0.2 4,-2.2 26,-0.2 5,-0.3 -0.378 6.3 150.8-131.7 57.9 15.8 35.2 44.6 82 107 A P H > S+ 0 0 1 0, 0.0 4,-0.9 0, 0.0 -1,-0.1 0.869 78.4 34.1 -57.3 -42.4 12.4 35.5 42.8 83 108 A V H > S+ 0 0 2 2,-0.2 4,-1.7 1,-0.1 5,-0.1 0.940 119.2 47.0 -83.4 -49.0 11.0 38.4 44.7 84 109 A T H 4 S+ 0 0 0 1,-0.2 4,-0.3 2,-0.2 7,-0.2 0.843 109.9 54.4 -63.1 -32.6 14.1 40.4 45.4 85 110 A E H >< S+ 0 0 13 -4,-2.2 3,-1.0 1,-0.2 -1,-0.2 0.925 107.5 51.6 -67.5 -37.5 15.3 40.2 41.8 86 111 A K H 3< S+ 0 0 42 -4,-0.9 3,-0.3 -5,-0.3 -2,-0.2 0.865 114.3 43.0 -65.1 -34.5 12.0 41.6 40.7 87 112 A H T >X S+ 0 0 31 -4,-1.7 4,-2.3 1,-0.2 3,-1.2 0.287 76.3 118.9 -96.8 10.1 12.2 44.5 43.1 88 113 A L T <4 S+ 0 0 28 -3,-1.0 -16,-0.4 -4,-0.3 -1,-0.2 0.836 77.0 45.1 -45.8 -42.9 15.9 45.4 42.5 89 114 A T T 34 S+ 0 0 96 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.776 120.3 39.0 -79.4 -18.5 15.2 48.9 41.2 90 115 A D T <4 S- 0 0 91 -3,-1.2 -2,-0.2 1,-0.2 -1,-0.2 0.625 97.1-136.1-104.1 -17.1 12.7 49.8 43.8 91 116 A G < - 0 0 2 -4,-2.3 2,-0.3 -7,-0.2 -20,-0.2 -0.135 18.1-111.3 80.4 173.5 14.1 48.3 47.0 92 117 A M E -F 70 0C 2 -22,-2.0 -22,-3.5 -4,-0.1 2,-0.1 -0.988 19.6-115.5-143.9 148.9 11.9 46.5 49.5 93 118 A T E > -F 69 0C 13 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.2 -0.446 32.2-108.2 -83.8 164.6 10.8 47.2 53.1 94 119 A V H > S+ 0 0 0 -26,-1.7 4,-2.3 -29,-0.3 5,-0.2 0.923 122.4 52.2 -53.8 -47.0 11.7 45.1 56.1 95 120 A R H > S+ 0 0 106 -29,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.918 110.5 46.7 -56.7 -45.4 8.2 43.8 56.2 96 121 A E H > S+ 0 0 77 -30,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.861 109.9 54.6 -67.7 -33.1 8.3 42.8 52.5 97 122 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.904 109.0 46.5 -68.4 -41.0 11.7 41.1 53.0 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.4 0.911 112.4 51.5 -67.1 -40.6 10.4 38.9 55.8 99 124 A S H X>S+ 0 0 30 -4,-2.2 4,-2.5 -5,-0.2 5,-0.6 0.932 113.2 45.2 -59.8 -43.3 7.4 38.0 53.8 100 125 A A H X5S+ 0 0 0 -4,-2.4 6,-1.9 3,-0.2 4,-1.3 0.897 113.8 47.9 -67.7 -41.5 9.6 37.1 50.9 101 126 A A H X5S+ 0 0 0 -4,-2.4 4,-0.7 4,-0.3 -2,-0.2 0.918 121.4 35.6 -64.6 -45.8 12.1 35.1 52.9 102 127 A I H <5S+ 0 0 6 -4,-2.6 108,-0.2 -5,-0.2 -2,-0.2 0.924 126.0 33.9 -79.2 -44.9 9.4 33.1 54.8 103 128 A T H <5S+ 0 0 7 -4,-2.5 -3,-0.2 -5,-0.4 -2,-0.1 0.844 135.7 22.2 -83.7 -27.9 6.7 32.6 52.1 104 129 A M H < - 0 0 0 -6,-1.9 4,-1.6 1,-0.2 -25,-0.2 -0.531 14.3-158.5 -68.6 116.4 13.9 34.2 48.8 107 132 A N H > S+ 0 0 4 -27,-2.9 4,-2.0 -2,-0.5 34,-0.2 0.868 88.4 50.6 -67.6 -38.8 17.6 33.8 49.6 108 133 A T H > S+ 0 0 0 -28,-0.3 4,-2.7 -30,-0.3 5,-0.2 0.893 106.7 57.2 -68.2 -36.0 18.7 37.4 48.9 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.936 107.6 48.0 -58.3 -44.8 15.8 38.6 51.2 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 -1,-0.2 0.900 110.9 50.4 -64.5 -40.1 17.3 36.5 54.0 111 136 A N H X S+ 0 0 12 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.921 110.3 49.4 -64.4 -39.0 20.8 37.9 53.4 112 137 A L H X S+ 0 0 10 -4,-2.7 4,-1.6 2,-0.2 -2,-0.2 0.902 113.0 46.9 -67.0 -39.6 19.5 41.4 53.5 113 138 A L H X S+ 0 0 0 -4,-2.3 4,-1.0 -5,-0.2 -1,-0.2 0.896 108.4 56.0 -67.5 -39.4 17.7 40.8 56.7 114 139 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.9 1,-0.2 3,-1.0 0.931 105.4 52.3 -57.5 -44.0 20.7 39.1 58.2 115 140 A T H ><5S+ 0 0 77 -4,-2.3 3,-1.3 1,-0.2 -1,-0.2 0.910 102.5 59.3 -61.3 -36.7 22.7 42.3 57.4 116 141 A T H 3<5S+ 0 0 22 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.732 110.6 41.2 -64.4 -22.0 20.1 44.4 59.3 117 142 A I T <<5S- 0 0 17 -3,-1.0 -1,-0.3 -4,-1.0 -2,-0.2 0.348 126.2 -93.4-106.9 7.0 20.7 42.4 62.5 118 143 A G T < 5 - 0 0 39 -3,-1.3 4,-0.3 -4,-0.5 -3,-0.2 0.588 68.2 -79.2 98.6 7.2 24.5 42.2 62.3 119 144 A G >>< - 0 0 4 -5,-2.9 4,-1.7 -6,-0.2 3,-0.7 -0.227 68.5 -44.3 96.5 175.2 25.0 38.8 60.5 120 145 A P H 3> S+ 0 0 10 0, 0.0 4,-2.5 0, 0.0 17,-0.4 0.885 130.6 58.1 -50.4 -45.7 25.0 35.1 61.4 121 146 A K H 3> S+ 0 0 182 1,-0.2 4,-1.9 -3,-0.2 -2,-0.2 0.874 107.8 46.1 -56.8 -39.3 27.0 35.7 64.5 122 147 A E H <> S+ 0 0 114 -3,-0.7 4,-1.9 -4,-0.3 -1,-0.2 0.794 109.0 53.9 -78.4 -26.6 24.4 38.1 65.9 123 148 A L H X S+ 0 0 2 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.920 110.6 48.4 -69.4 -40.8 21.5 35.8 65.1 124 149 A T H X S+ 0 0 37 -4,-2.5 4,-2.5 13,-0.3 -2,-0.2 0.917 109.2 52.4 -64.4 -38.5 23.3 33.1 67.0 125 150 A A H X S+ 0 0 46 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.892 107.5 53.1 -62.0 -39.7 23.9 35.5 69.9 126 151 A F H X S+ 0 0 35 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.899 109.8 47.3 -62.2 -41.7 20.1 36.3 69.9 127 152 A L H ><>S+ 0 0 2 -4,-2.0 5,-2.4 1,-0.2 3,-0.6 0.933 110.0 52.6 -67.1 -43.6 19.3 32.6 70.2 128 153 A H H ><5S+ 0 0 95 -4,-2.5 3,-1.8 1,-0.3 -2,-0.2 0.911 106.0 55.3 -57.3 -43.6 21.8 32.1 73.0 129 154 A N H 3<5S+ 0 0 133 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.779 105.5 51.4 -63.3 -28.3 20.2 35.0 74.9 130 155 A M T <<5S- 0 0 24 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.229 129.8 -90.9 -94.8 16.9 16.8 33.3 74.8 131 156 A G T < 5S+ 0 0 39 -3,-1.8 2,-0.9 1,-0.2 -3,-0.2 0.476 88.5 123.9 94.7 1.0 18.1 30.0 76.1 132 157 A D < + 0 0 8 -5,-2.4 -1,-0.2 -6,-0.2 -2,-0.2 -0.822 20.9 163.3 -97.8 101.1 19.0 28.2 72.9 133 158 A H S S+ 0 0 129 -2,-0.9 -1,-0.1 1,-0.1 -5,-0.1 0.244 70.9 56.1 -99.0 14.7 22.7 27.2 73.3 134 159 A V S S+ 0 0 37 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.821 81.6 81.0-108.8 -52.5 22.4 24.6 70.5 135 160 A T + 0 0 3 22,-0.1 2,-0.4 -8,-0.1 21,-0.2 -0.360 58.2 178.9 -63.2 132.2 21.1 26.3 67.3 136 161 A R - 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0 0 36 -2,-0.3 4,-2.7 -117,-0.2 5,-0.3 -0.939 29.3-116.9-116.4 147.4 18.6 19.8 67.0 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.916 115.7 48.0 -48.9 -47.1 14.9 18.9 66.6 159 184 A V H > S+ 0 0 34 -122,-2.2 4,-2.0 1,-0.2 5,-0.2 0.879 112.2 49.1 -66.7 -34.5 14.3 19.6 70.3 160 185 A A H > S+ 0 0 11 -123,-0.4 4,-2.5 -3,-0.3 5,-0.2 0.932 112.0 46.8 -69.7 -45.6 16.1 22.9 70.3 161 186 A M H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.927 113.3 50.6 -61.9 -42.4 14.3 24.2 67.2 162 187 A A H X S+ 0 0 1 -4,-2.5 4,-2.0 -5,-0.3 -1,-0.2 0.909 113.2 43.7 -62.2 -43.9 11.0 23.1 68.6 163 188 A T H X S+ 0 0 50 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.873 114.7 49.2 -70.0 -38.1 11.5 24.8 72.0 164 189 A T H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.926 110.4 50.4 -68.5 -42.1 12.9 28.0 70.5 165 190 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.2 5,-0.2 0.906 108.9 53.3 -62.3 -41.2 9.9 28.2 68.0 166 191 A R H X>S+ 0 0 64 -4,-2.0 4,-2.7 -5,-0.2 5,-0.7 0.936 108.2 49.7 -58.2 -45.6 7.6 27.7 71.0 167 192 A K H X5S+ 0 0 60 -4,-2.1 4,-1.2 1,-0.2 6,-0.5 0.887 112.1 48.8 -61.6 -38.5 9.2 30.6 72.8 168 193 A L H <5S+ 0 0 0 -4,-2.2 6,-0.3 1,-0.2 -1,-0.2 0.913 118.4 37.7 -68.9 -41.1 8.9 32.8 69.7 169 194 A L H <5S+ 0 0 12 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.790 135.2 15.8 -83.7 -27.1 5.3 32.1 69.1 170 195 A T H <5S+ 0 0 57 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.606 103.2 95.8-120.7 -18.8 3.9 31.9 72.7 171 196 A G S < - 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0 0 10 180,-0.1 178,-0.2 176,-0.0 27,-0.1 0.090 360.0 -74.0 87.3 156.1 3.7 21.5 30.6 267 3 B V - 0 0 26 176,-2.2 41,-0.2 1,-0.2 2,-0.2 -0.041 69.4 -64.5 -74.2-177.9 5.4 23.8 33.1 268 4 B M - 0 0 1 39,-2.1 41,-0.3 48,-0.2 2,-0.3 -0.503 65.0-174.2 -68.2 141.3 7.4 26.9 32.2 269 5 B T > - 0 0 8 -2,-0.2 4,-2.2 39,-0.1 5,-0.1 -0.881 40.9-109.5-135.1 167.4 10.5 25.8 30.2 270 6 B G H > S+ 0 0 12 69,-0.6 4,-2.2 -2,-0.3 5,-0.2 0.860 118.5 56.6 -63.0 -34.8 13.7 27.3 28.8 271 7 B A H > S+ 0 0 47 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.914 108.3 46.0 -64.1 -41.1 12.3 26.8 25.3 272 8 B K H > S+ 0 0 30 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.917 109.6 55.7 -66.5 -40.3 9.2 28.9 26.2 273 9 B F H < S+ 0 0 11 -4,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.895 108.1 48.5 -56.2 -43.6 11.5 31.5 27.8 274 10 B T H < S+ 0 0 85 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.810 106.4 56.8 -69.0 -30.1 13.4 31.9 24.5 275 11 B Q H < S+ 0 0 123 -4,-1.4 2,-0.3 -3,-0.2 -1,-0.2 0.810 88.7 88.1 -72.2 -30.6 10.2 32.2 22.5 276 12 B I < - 0 0 0 -4,-1.5 2,-0.3 -3,-0.2 9,-0.0 -0.540 67.5-159.9 -73.9 133.5 9.0 35.2 24.5 277 13 B Q > - 0 0 105 -2,-0.3 3,-1.8 1,-0.0 54,-0.3 -0.815 25.4 -97.5-117.4 153.3 10.3 38.5 23.1 278 14 B F T 3 S+ 0 0 47 -2,-0.3 54,-0.2 1,-0.2 3,-0.1 -0.408 111.9 35.4 -62.1 144.1 10.7 42.0 24.4 279 15 B G T 3 S+ 0 0 19 52,-2.4 -1,-0.2 1,-0.3 53,-0.1 0.277 85.1 131.1 92.7 -12.1 7.8 44.0 23.2 280 16 B M < - 0 0 30 -3,-1.8 51,-2.0 51,-0.1 -1,-0.3 -0.373 56.4-117.6 -72.4 155.5 5.2 41.2 23.5 281 17 B T B > -G 330 0D 34 49,-0.2 4,-2.0 -3,-0.1 5,-0.2 -0.395 28.3-100.5 -85.4 170.7 1.9 41.9 25.4 282 18 B R H > S+ 0 0 28 47,-0.5 4,-2.6 45,-0.4 5,-0.2 0.906 122.9 51.8 -57.5 -42.5 0.8 40.2 28.5 283 19 B Q H > S+ 0 0 113 44,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.890 107.5 51.3 -65.5 -38.0 -1.6 37.9 26.6 284 20 B Q H > S+ 0 0 86 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.879 111.2 48.7 -63.0 -40.1 1.2 36.8 24.2 285 21 B V H X S+ 0 0 0 -4,-2.0 4,-3.1 2,-0.2 5,-0.3 0.942 113.1 47.0 -64.0 -49.1 3.4 35.9 27.2 286 22 B L H X S+ 0 0 41 -4,-2.6 4,-2.5 1,-0.2 5,-0.3 0.888 109.2 54.1 -60.9 -41.4 0.6 34.0 28.8 287 23 B D H < S+ 0 0 116 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.843 115.9 39.2 -64.4 -33.6 -0.3 32.1 25.6 288 24 B I H < S+ 0 0 29 -4,-1.5 -2,-0.2 -3,-0.2 -1,-0.2 0.927 120.9 41.7 -80.2 -47.8 3.3 31.0 25.2 289 25 B A H < S- 0 0 0 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.810 113.1-109.6 -69.6 -31.8 4.1 30.2 28.9 290 26 B G >< - 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0 0 65 -2,-0.4 32,-0.1 -3,-0.1 2,-0.0 -0.799 26.8-109.5-101.4 143.3 21.4 25.3 30.9 342 78 B P - 0 0 17 0, 0.0 30,-0.1 0, 0.0 32,-0.1 -0.400 23.6-137.1 -66.4 148.4 24.9 26.6 29.9 343 79 B S S S- 0 0 108 30,-0.3 29,-0.2 1,-0.2 28,-0.1 0.864 88.3 -1.1 -77.0 -35.2 26.0 25.0 26.6 344 80 B A B S-P 371 0F 51 27,-2.4 27,-0.6 25,-0.1 2,-0.4 -0.544 75.7-157.5-157.1 78.3 29.6 24.3 27.6 345 81 B P + 0 0 30 0, 0.0 27,-0.2 0, 0.0 52,-0.1 -0.462 30.2 150.8 -66.7 118.8 30.5 25.4 31.1 346 82 B T + 0 0 62 22,-0.4 51,-0.2 -2,-0.4 5,-0.1 0.174 22.6 137.1-132.4 13.0 34.3 25.9 31.5 347 83 B L B +q 397 0G 1 49,-1.4 51,-0.6 22,-0.1 2,-0.3 -0.348 24.5 173.0 -64.6 145.2 34.4 28.7 34.1 348 84 B T > - 0 0 49 49,-0.1 4,-2.3 80,-0.1 5,-0.2 -0.907 47.9-103.1-144.2 165.7 37.0 28.2 36.8 349 85 B L H > S+ 0 0 48 80,-2.5 4,-2.2 -2,-0.3 5,-0.1 0.854 120.4 57.7 -61.3 -36.1 38.1 30.5 39.6 350 86 B A H > S+ 0 0 55 79,-0.4 4,-0.7 2,-0.2 -1,-0.2 0.940 109.3 43.1 -59.6 -48.2 41.2 31.3 37.7 351 87 B K H >> S+ 0 0 65 1,-0.2 3,-0.9 2,-0.2 4,-0.8 0.884 110.7 56.3 -66.1 -39.3 39.2 32.6 34.7 352 88 B F H >< S+ 0 0 13 -4,-2.3 3,-1.0 1,-0.2 -1,-0.2 0.911 104.1 53.6 -59.6 -40.5 36.8 34.5 37.0 353 89 B N H 3< S+ 0 0 99 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.707 102.9 58.0 -69.8 -16.0 39.7 36.4 38.5 354 90 B Q H << S+ 0 0 117 -3,-0.9 -1,-0.2 -4,-0.7 2,-0.2 0.661 83.2 99.5 -87.1 -15.9 40.9 37.5 35.1 355 91 B V << - 0 0 1 -3,-1.0 2,-0.4 -4,-0.8 9,-0.0 -0.507 59.6-165.2 -71.1 134.8 37.6 39.2 34.3 356 92 B T > - 0 0 77 -2,-0.2 3,-1.7 66,-0.0 64,-0.2 -0.960 26.1-101.8-128.7 147.2 37.8 43.0 35.0 357 93 B V T 3 S+ 0 0 94 -2,-0.4 64,-0.2 1,-0.3 3,-0.1 -0.341 108.6 40.1 -59.5 136.5 35.2 45.7 35.3 358 94 B G T 3 S+ 0 0 46 62,-2.1 -1,-0.3 1,-0.4 2,-0.1 0.270 83.6 130.8 103.2 -10.9 35.0 47.7 32.1 359 95 B M < - 0 0 30 -3,-1.7 61,-3.3 61,-0.1 -1,-0.4 -0.466 58.3-120.3 -73.4 148.5 35.3 44.7 29.9 360 96 B T B > -L 419 0E 59 59,-0.2 4,-2.6 -2,-0.1 59,-0.2 -0.401 30.5-102.6 -80.2 166.9 32.7 44.3 27.1 361 97 B R H > S+ 0 0 105 57,-1.2 4,-2.5 1,-0.2 5,-0.2 0.884 123.8 54.3 -58.1 -38.5 30.4 41.3 27.0 362 98 B A H > S+ 0 0 70 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.896 108.3 47.0 -64.8 -40.6 32.6 39.9 24.2 363 99 B Q H > S+ 0 0 97 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.909 111.4 52.7 -66.9 -41.3 35.8 40.2 26.3 364 100 B V H >X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 3,-0.6 0.944 110.4 46.3 -59.3 -47.8 34.1 38.7 29.3 365 101 B L H 3X S+ 0 0 26 -4,-2.5 4,-1.7 1,-0.3 -1,-0.2 0.845 108.1 55.7 -66.2 -32.1 33.0 35.6 27.3 366 102 B A H 3< S+ 0 0 78 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.799 114.4 43.4 -68.2 -25.2 36.4 35.2 25.7 367 103 B T H << S+ 0 0 30 -4,-1.3 -2,-0.2 -3,-0.6 -1,-0.2 0.894 123.1 30.8 -86.4 -45.8 37.7 35.0 29.3 368 104 B V H < S- 0 0 0 -4,-2.7 -22,-0.4 1,-0.1 -3,-0.2 0.546 122.5 -85.8 -93.2 -6.8 35.1 32.8 31.1 369 105 B G >< - 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