==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-OCT-09 3K3W . COMPND 2 MOLECULE: PENICILLIN G ACYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALCALIGENES FAECALIS; . AUTHOR N.K.VARSHNEY,R.S.KUMAR,Z.IGNATOVA,E.DODSON,C.G.SURESH . 747 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29878.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 428 57.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 116 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 9 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 42 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 0.9 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 6 1 1 1 1 2 1 2 1 0 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 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 PARALLEL BRIDGES PER LADDER . 6 3 5 4 1 1 4 1 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 . 2 2 1 0 1 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 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 Q 0 0 118 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 101.0 6.7 -10.4 -66.3 2 2 A V + 0 0 118 743,-0.2 2,-0.2 2,-0.0 743,-0.2 -0.995 360.0 144.6-139.5 131.5 3.9 -8.1 -65.4 3 3 A Q E -A 744 0A 36 741,-2.3 741,-1.8 -2,-0.4 2,-0.4 -0.852 36.3-114.1-152.3-179.7 2.4 -7.5 -61.9 4 4 A S E -A 743 0A 49 -2,-0.2 2,-0.4 739,-0.2 16,-0.2 -0.988 15.7-161.5-133.6 142.5 0.9 -5.1 -59.4 5 5 A V E -A 742 0A 0 737,-3.1 737,-4.1 -2,-0.4 2,-0.5 -0.970 5.3-158.2-122.8 136.5 2.1 -3.7 -56.1 6 6 A E E -AB 741 18A 46 12,-1.4 12,-1.4 -2,-0.4 2,-0.5 -0.968 3.0-156.4-119.6 124.9 -0.1 -2.1 -53.4 7 7 A V E -AB 740 17A 0 733,-3.1 733,-2.9 -2,-0.5 2,-0.4 -0.868 14.2-163.7 -99.2 122.8 1.3 0.3 -50.7 8 8 A M E -AB 739 16A 14 8,-1.5 8,-1.4 -2,-0.5 2,-0.5 -0.904 7.5-150.4-114.0 135.6 -0.8 0.5 -47.5 9 9 A R E -AB 738 15A 28 729,-3.6 728,-2.1 -2,-0.4 729,-1.2 -0.892 11.3-155.3-105.8 126.1 -0.7 3.2 -44.8 10 10 A D > - 0 0 2 4,-1.3 3,-0.7 -2,-0.5 728,-0.2 -0.066 45.1 -78.4 -81.6-169.9 -1.6 2.4 -41.2 11 11 A S T 3 S+ 0 0 58 1,-0.2 725,-0.1 724,-0.2 -1,-0.1 0.702 134.1 42.7 -65.1 -20.7 -2.8 4.8 -38.6 12 12 A Y T 3 S- 0 0 70 2,-0.1 684,-0.4 683,-0.0 -1,-0.2 0.458 119.8-105.3-106.8 -5.7 0.8 6.1 -38.0 13 13 A G < + 0 0 3 -3,-0.7 -2,-0.1 1,-0.3 696,-0.1 0.559 67.1 144.1 97.8 11.6 1.8 6.3 -41.7 14 14 A V - 0 0 0 1,-0.1 -4,-1.3 218,-0.0 -1,-0.3 -0.661 47.0-120.3 -85.0 135.9 4.0 3.2 -42.2 15 15 A P E -B 9 0A 0 0, 0.0 218,-1.9 0, 0.0 2,-0.5 -0.494 18.7-165.1 -78.2 142.6 3.8 1.4 -45.5 16 16 A H E -Bc 8 233A 2 -8,-1.4 -8,-1.5 216,-0.2 2,-0.4 -0.972 17.0-154.9-122.1 112.5 2.9 -2.3 -45.9 17 17 A V E -Bc 7 234A 0 216,-2.6 218,-2.2 -2,-0.5 2,-0.5 -0.735 9.1-166.2 -96.6 134.5 3.8 -3.6 -49.4 18 18 A F E +Bc 6 235A 38 -12,-1.4 -12,-1.4 -2,-0.4 2,-0.3 -0.969 27.1 138.5-120.3 116.9 2.1 -6.5 -51.2 19 19 A A - 0 0 5 216,-1.4 218,-0.3 -2,-0.5 -14,-0.1 -0.949 50.1-133.9-150.2 166.9 3.8 -8.0 -54.3 20 20 A D S S+ 0 0 148 -2,-0.3 2,-0.2 -16,-0.2 216,-0.1 0.486 84.6 42.9-104.3 -6.5 4.6 -11.4 -55.9 21 21 A S S > S- 0 0 18 1,-0.1 4,-1.6 215,-0.0 5,-0.1 -0.791 82.6-109.1-132.0 174.4 8.2 -10.8 -56.8 22 22 A H H > S+ 0 0 27 -2,-0.2 4,-1.1 2,-0.2 5,-0.1 0.863 117.4 52.9 -68.3 -39.5 11.5 -9.3 -55.5 23 23 A Y H > S+ 0 0 26 1,-0.2 4,-1.4 2,-0.2 3,-0.3 0.924 111.5 44.4 -62.3 -48.4 11.3 -6.4 -57.9 24 24 A G H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.860 107.0 58.2 -66.8 -39.8 7.7 -5.4 -56.8 25 25 A L H X S+ 0 0 0 -4,-1.6 4,-0.7 1,-0.2 -1,-0.2 0.815 117.6 33.4 -61.5 -33.3 8.3 -5.8 -53.1 26 26 A Y H X S+ 0 0 0 -4,-1.1 4,-2.8 -3,-0.3 -1,-0.2 0.572 109.7 64.8-101.6 -14.2 11.1 -3.2 -53.2 27 27 A Y H X S+ 0 0 34 -4,-1.4 4,-1.5 2,-0.2 -2,-0.2 0.918 111.0 38.8 -66.8 -46.3 9.6 -1.1 -56.0 28 28 A G H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.843 117.9 50.4 -69.8 -36.8 6.8 -0.3 -53.6 29 29 A Y H X S+ 0 0 0 -4,-0.7 4,-1.5 -5,-0.3 -2,-0.2 0.958 113.8 42.9 -65.6 -53.4 9.2 -0.0 -50.7 30 30 A G H X S+ 0 0 0 -4,-2.8 4,-1.1 1,-0.2 -2,-0.2 0.814 112.9 56.8 -60.2 -32.3 11.6 2.4 -52.5 31 31 A Y H X S+ 0 0 19 -4,-1.5 4,-0.8 1,-0.2 3,-0.2 0.909 105.8 47.1 -65.2 -47.4 8.5 4.2 -53.8 32 32 A A H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 3,-0.2 0.796 107.1 57.9 -68.0 -30.9 7.1 5.0 -50.3 33 33 A V H X S+ 0 0 0 -4,-1.5 4,-2.8 1,-0.2 -1,-0.2 0.831 100.9 56.8 -67.9 -34.1 10.5 6.2 -49.0 34 34 A A H < S+ 0 0 0 -4,-1.1 -1,-0.2 -3,-0.2 4,-0.2 0.780 108.3 48.5 -65.8 -28.7 10.6 8.8 -51.8 35 35 A Q H < S+ 0 0 44 -4,-0.8 3,-0.3 -3,-0.2 -2,-0.2 0.899 121.8 31.2 -76.8 -44.3 7.3 10.1 -50.4 36 36 A D H < S+ 0 0 13 -4,-1.8 662,-1.6 1,-0.2 2,-0.2 0.890 135.4 18.9 -83.8 -44.7 8.3 10.3 -46.8 37 37 A R X + 0 0 6 -4,-2.8 4,-0.9 -5,-0.2 -1,-0.2 -0.630 68.1 141.4-133.5 73.7 12.1 11.0 -47.0 38 38 A L H > S+ 0 0 8 -3,-0.3 4,-1.4 -2,-0.2 -1,-0.1 0.920 82.1 36.1 -78.4 -46.2 13.0 12.4 -50.5 39 39 A F H > S+ 0 0 6 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.838 115.4 54.2 -78.1 -36.3 15.6 15.0 -49.3 40 40 A Q H > S+ 0 0 9 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.920 112.2 44.1 -63.0 -45.7 17.0 12.9 -46.4 41 41 A M H X S+ 0 0 3 -4,-0.9 4,-2.6 2,-0.2 -1,-0.2 0.834 112.2 52.6 -70.2 -35.8 17.7 9.9 -48.7 42 42 A D H X S+ 0 0 0 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.939 115.4 41.4 -61.5 -47.5 19.2 12.2 -51.4 43 43 A M H X S+ 0 0 0 -4,-2.4 4,-0.9 2,-0.2 -2,-0.2 0.717 113.0 54.6 -74.8 -23.4 21.5 13.7 -48.8 44 44 A A H X S+ 0 0 1 -4,-1.7 4,-1.4 2,-0.2 3,-0.3 0.950 110.8 45.0 -69.4 -51.7 22.2 10.3 -47.2 45 45 A R H X S+ 0 0 18 -4,-2.6 4,-1.6 1,-0.2 3,-0.4 0.907 112.3 50.8 -57.0 -48.3 23.3 8.9 -50.6 46 46 A R H X>S+ 0 0 21 -4,-2.1 5,-2.7 1,-0.2 4,-1.7 0.783 108.5 54.3 -62.8 -29.3 25.5 12.0 -51.4 47 47 A S H <5S+ 0 0 0 -4,-0.9 -1,-0.2 -3,-0.3 -2,-0.2 0.821 113.6 39.5 -73.1 -33.9 27.1 11.7 -48.0 48 48 A F H <5S+ 0 0 3 -4,-1.4 -2,-0.2 -3,-0.4 -1,-0.2 0.605 121.1 42.6 -96.2 -14.1 28.2 8.0 -48.5 49 49 A V H <5S- 0 0 20 -4,-1.6 -3,-0.2 -5,-0.2 -2,-0.2 0.757 113.3-114.9 -94.6 -35.9 29.1 8.3 -52.2 50 50 A G T <5S+ 0 0 0 -4,-1.7 -3,-0.2 -5,-0.3 -4,-0.1 0.833 76.6 120.9 101.9 47.2 30.9 11.7 -51.7 51 51 A T < + 0 0 29 -5,-2.7 4,-0.3 -6,-0.1 -4,-0.2 -0.185 32.1 113.2-128.9 38.9 29.0 14.2 -53.7 52 52 A T S >> S+ 0 0 0 -6,-0.4 4,-2.0 12,-0.2 3,-1.7 0.937 76.0 53.3 -73.7 -48.5 28.0 16.7 -51.0 53 53 A A T 34 S+ 0 0 0 11,-0.4 253,-2.7 1,-0.3 -1,-0.2 0.717 93.9 74.5 -59.3 -24.0 30.1 19.6 -52.3 54 54 A A T 34 S+ 0 0 20 251,-0.3 -1,-0.3 1,-0.2 -2,-0.2 0.725 112.0 23.1 -63.3 -25.2 28.4 19.2 -55.7 55 55 A V T <4 S+ 0 0 10 -3,-1.7 2,-0.3 1,-0.3 -2,-0.2 0.730 133.6 19.5-109.8 -38.8 25.2 20.8 -54.4 56 56 A L S < S- 0 0 15 -4,-2.0 -1,-0.3 3,-0.0 250,-0.3 -0.900 89.2 -21.1-132.9 161.7 26.5 22.8 -51.4 57 57 A G - 0 0 34 -2,-0.3 2,-0.1 1,-0.3 3,-0.1 -0.517 18.4-143.2 101.3-170.7 29.8 24.3 -50.2 58 58 A P S S- 0 0 26 0, 0.0 2,-0.3 0, 0.0 -1,-0.3 0.576 73.9 -53.1 -87.9 162.8 32.5 24.5 -50.0 59 59 A G > - 0 0 4 2,-0.2 5,-0.6 -3,-0.1 2,-0.3 -0.799 16.0-139.3 117.8-160.1 33.0 25.4 -46.3 60 60 A E T 5S- 0 0 191 -2,-0.3 2,-1.2 3,-0.1 -3,-0.0 -0.484 135.5 -5.1 -35.2 -67.9 32.3 27.0 -44.2 61 61 A Q T 5S- 0 0 175 -2,-0.3 -2,-0.2 1,-0.1 0, 0.0 -0.580 121.2 -73.1 -96.6 71.2 36.1 26.2 -44.3 62 62 A D T 5S+ 0 0 58 -2,-1.2 4,-0.1 1,-0.1 -1,-0.1 0.903 88.5 142.5 40.2 58.8 36.1 23.7 -47.2 63 63 A A T >5 + 0 0 53 2,-0.1 4,-1.0 3,-0.1 5,-0.1 0.816 64.3 50.5 -93.4 -38.4 34.5 21.0 -45.1 64 64 A Y H >> S+ 0 0 1 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.730 110.4 58.4 -67.5 -21.9 35.0 19.1 -50.3 66 66 A K H 3> S+ 0 0 136 2,-0.2 4,-0.6 1,-0.1 -1,-0.2 0.712 111.6 39.4 -80.4 -22.3 37.2 17.8 -47.5 67 67 A Y H < S+ 0 0 20 -4,-0.9 3,-0.6 -5,-0.3 -2,-0.2 0.809 101.6 55.7 -64.8 -31.7 36.4 8.4 -51.6 73 73 A Q H 3< S+ 0 0 43 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.865 105.1 52.3 -63.7 -39.3 39.4 7.1 -49.7 74 74 A N T 3< S+ 0 0 16 -4,-0.8 2,-0.3 -3,-0.2 -1,-0.2 0.388 110.0 48.9 -87.1 1.7 37.3 4.7 -47.6 75 75 A F < - 0 0 12 -3,-0.6 -1,-0.1 -4,-0.3 3,-0.1 -0.962 64.1-150.2-144.3 128.1 35.5 3.0 -50.5 76 76 A T >> - 0 0 22 -2,-0.3 4,-1.3 1,-0.1 3,-0.7 -0.863 10.9-158.8 -92.7 111.6 36.8 1.5 -53.8 77 77 A P H 3> S+ 0 0 28 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.734 88.7 58.6 -64.5 -25.9 34.1 1.9 -56.4 78 78 A A H 3> S+ 0 0 51 2,-0.2 4,-1.6 1,-0.2 5,-0.2 0.829 101.7 53.9 -72.2 -35.3 35.5 -0.9 -58.6 79 79 A S H <> S+ 0 0 9 -3,-0.7 4,-1.1 1,-0.2 -1,-0.2 0.913 113.4 40.9 -65.7 -45.3 35.2 -3.5 -55.8 80 80 A I H X S+ 0 0 3 -4,-1.3 4,-2.1 2,-0.2 5,-0.2 0.820 109.1 62.6 -73.0 -32.4 31.5 -2.9 -55.1 81 81 A Q H X S+ 0 0 114 -4,-1.5 4,-1.4 1,-0.2 -2,-0.2 0.922 109.8 37.4 -58.7 -49.8 30.8 -2.6 -58.9 82 82 A R H X S+ 0 0 167 -4,-1.6 4,-1.2 1,-0.2 -1,-0.2 0.736 112.3 60.9 -76.1 -24.7 31.8 -6.2 -59.6 83 83 A Q H < S+ 0 0 23 -4,-1.1 4,-0.4 -5,-0.2 -2,-0.2 0.905 107.0 43.7 -66.5 -44.4 30.3 -7.4 -56.4 84 84 A I H >< S+ 0 0 5 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.888 110.9 54.9 -67.9 -41.5 26.7 -6.2 -57.3 85 85 A A H 3< S+ 0 0 58 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.775 98.7 61.8 -65.9 -29.9 27.0 -7.6 -60.9 86 86 A A T 3< S+ 0 0 86 -4,-1.2 -1,-0.2 -3,-0.1 -2,-0.2 0.662 83.8 105.1 -71.9 -17.9 27.9 -11.1 -59.8 87 87 A L S < S- 0 0 24 -3,-1.1 -3,-0.0 -4,-0.4 5,-0.0 -0.291 79.1-105.4 -63.7 147.3 24.5 -11.4 -58.0 88 88 A S > - 0 0 61 1,-0.1 4,-2.7 4,-0.0 5,-0.3 -0.280 34.8-101.2 -68.6 159.4 21.7 -13.5 -59.5 89 89 A K H > S+ 0 0 123 1,-0.2 4,-1.5 2,-0.2 -1,-0.1 0.883 123.7 49.2 -48.5 -49.1 18.7 -11.8 -61.1 90 90 A D H 4 S+ 0 0 96 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.887 115.1 43.8 -59.2 -42.8 16.5 -12.4 -58.1 91 91 A E H 4 S+ 0 0 71 -3,-0.2 3,-0.5 1,-0.2 4,-0.5 0.792 111.8 53.7 -74.0 -30.6 19.2 -10.9 -55.7 92 92 A R H >X S+ 0 0 62 -4,-2.7 4,-1.7 1,-0.2 3,-0.5 0.757 96.2 69.5 -72.7 -26.9 19.9 -8.0 -58.1 93 93 A D H 3X S+ 0 0 13 -4,-1.5 4,-3.0 -5,-0.3 5,-0.4 0.745 86.2 65.7 -66.0 -28.1 16.2 -7.1 -58.2 94 94 A I H 3> S+ 0 0 5 -3,-0.5 4,-1.1 -4,-0.5 -1,-0.2 0.899 111.0 35.3 -60.8 -42.2 16.2 -5.9 -54.5 95 95 A F H <> S+ 0 0 4 -3,-0.5 4,-1.7 -4,-0.5 -2,-0.2 0.802 121.0 47.5 -82.9 -32.9 18.5 -3.0 -55.4 96 96 A R H X S+ 0 0 108 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.918 112.6 47.6 -74.0 -46.9 17.1 -2.4 -58.9 97 97 A G H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 5,-0.2 0.888 113.0 50.6 -59.2 -41.7 13.4 -2.4 -57.8 98 98 A Y H X S+ 0 0 1 -4,-1.1 4,-2.2 -5,-0.4 -1,-0.2 0.915 113.9 43.4 -61.4 -47.3 14.3 -0.0 -54.9 99 99 A A H X S+ 0 0 3 -4,-1.7 4,-1.3 2,-0.2 31,-0.5 0.869 117.2 45.8 -68.5 -39.4 16.1 2.4 -57.2 100 100 A D H X S+ 0 0 55 -4,-2.8 4,-0.9 2,-0.2 -2,-0.2 0.828 114.1 49.0 -72.5 -34.2 13.4 2.2 -59.9 101 101 A G H X S+ 0 0 0 -4,-2.4 4,-1.1 -5,-0.2 5,-0.2 0.881 108.9 51.7 -71.3 -41.5 10.6 2.6 -57.3 102 102 A Y H X S+ 0 0 0 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.840 112.9 46.7 -61.7 -35.8 12.3 5.6 -55.6 103 103 A N H X S+ 0 0 21 -4,-1.3 4,-1.3 2,-0.2 -1,-0.2 0.695 98.7 70.7 -79.5 -22.4 12.6 7.2 -59.1 104 104 A A H < S+ 0 0 18 -4,-0.9 3,-0.2 1,-0.2 -2,-0.2 0.922 109.7 32.2 -60.6 -48.0 8.9 6.4 -59.9 105 105 A Y H >X S+ 0 0 19 -4,-1.1 3,-1.3 1,-0.2 4,-1.3 0.781 112.8 65.2 -76.4 -30.1 7.7 9.0 -57.4 106 106 A L H 3< S+ 0 0 0 -4,-1.0 4,-0.5 1,-0.3 -2,-0.2 0.723 99.2 52.6 -66.4 -23.1 10.7 11.2 -58.1 107 107 A E T 3< S+ 0 0 108 -4,-1.3 4,-0.4 -3,-0.2 -1,-0.3 0.468 100.9 61.8 -90.9 -3.8 9.5 11.7 -61.7 108 108 A Q T <> S+ 0 0 40 -3,-1.3 4,-3.9 2,-0.2 -2,-0.2 0.823 101.6 50.9 -81.3 -37.9 6.1 12.8 -60.3 109 109 A V T < S+ 0 0 7 -4,-1.3 -2,-0.2 2,-0.2 7,-0.2 0.721 106.2 55.7 -72.1 -22.6 7.7 15.7 -58.5 110 110 A R T 4 S+ 0 0 120 -4,-0.5 -1,-0.2 1,-0.1 -2,-0.2 0.776 118.5 34.1 -73.6 -30.1 9.4 16.6 -61.8 111 111 A R T 4 S+ 0 0 164 -4,-0.4 -2,-0.2 1,-0.2 -3,-0.1 0.799 125.3 42.4 -91.5 -37.7 5.9 16.7 -63.4 112 112 A R >< - 0 0 99 -4,-3.9 3,-1.7 1,-0.1 -1,-0.2 -0.876 65.0-174.1-113.8 95.4 4.1 18.1 -60.3 113 113 A P G > S+ 0 0 71 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 0.614 78.0 74.7 -64.9 -13.0 6.2 20.9 -58.8 114 114 A E G 3 S+ 0 0 114 1,-0.2 588,-0.5 -3,-0.1 589,-0.2 0.692 89.5 57.7 -71.1 -20.7 3.7 21.1 -55.9 115 115 A L G < S+ 0 0 41 -3,-1.7 -1,-0.2 -7,-0.2 -6,-0.1 0.353 78.9 118.8 -92.5 4.1 5.1 17.8 -54.4 116 116 A L S < S- 0 0 27 -3,-1.0 586,-0.6 -7,-0.2 5,-0.0 -0.579 70.2-115.8 -74.5 127.6 8.6 19.2 -54.1 117 117 A P B >> -J 701 0B 5 0, 0.0 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D > - 0 0 2 -2,-1.1 3,-1.6 -4,-0.1 4,-0.2 -0.988 50.8-133.6-133.9 140.9 30.3 -1.3 -17.5 458 261 B R T > S+ 0 0 11 -2,-0.4 3,-1.8 1,-0.3 4,-0.2 0.697 98.8 75.8 -63.4 -22.9 26.9 0.3 -18.3 459 262 B M T >> S+ 0 0 2 1,-0.3 4,-2.2 2,-0.2 3,-1.0 0.654 79.9 72.9 -66.4 -15.7 25.3 -3.1 -18.9 460 263 B N H <> S+ 0 0 31 -3,-1.6 4,-1.7 1,-0.2 -1,-0.3 0.722 85.7 65.3 -67.1 -23.3 25.2 -3.5 -15.1 461 264 B E H <4 S+ 0 0 5 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.2 0.632 112.2 33.3 -72.9 -15.7 22.4 -0.9 -15.1 462 265 B L H <4 S+ 0 0 0 -3,-1.0 4,-0.4 -4,-0.2 3,-0.3 0.724 117.1 52.2-106.5 -36.1 20.2 -3.4 -17.0 463 266 B V H >X S+ 0 0 14 -4,-2.2 3,-1.7 1,-0.2 4,-0.8 0.886 99.4 64.2 -66.6 -42.2 21.5 -6.7 -15.5 464 267 B S T 3< S+ 0 0 13 -4,-1.7 3,-0.5 1,-0.3 4,-0.2 0.773 93.8 62.0 -55.4 -31.2 21.0 -5.6 -11.9 465 268 B Q T 3> S+ 0 0 13 -3,-0.3 4,-0.7 1,-0.2 3,-0.4 0.709 96.1 58.6 -72.6 -22.7 17.2 -5.4 -12.4 466 269 B Y T <4 S+ 0 0 1 -3,-1.7 -1,-0.2 -4,-0.4 3,-0.2 0.786 104.1 52.3 -71.5 -30.0 16.9 -9.1 -13.2 467 270 B Q T < S+ 0 0 135 -4,-0.8 -1,-0.2 -3,-0.5 -2,-0.2 0.492 95.4 74.3 -83.7 -5.5 18.4 -9.8 -9.8 468 271 B Q T 4 S+ 0 0 142 -3,-0.4 2,-0.3 -4,-0.2 -1,-0.2 0.904 106.5 14.7 -74.2 -45.2 15.8 -7.6 -8.1 469 272 B K < - 0 0 107 -4,-0.7 3,-0.2 -3,-0.2 -1,-0.1 -0.900 64.2-132.8-130.7 158.6 12.8 -10.0 -8.5 470 273 B D S S+ 0 0 145 -2,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.914 95.1 13.3 -74.5 -45.8 12.3 -13.7 -9.3 471 274 B L S S- 0 0 65 -263,-0.0 -1,-0.3 -262,-0.0 2,-0.3 -0.995 70.1-176.2-138.7 130.2 9.6 -13.1 -11.8 472 275 B F B -q 208 0E 3 -265,-1.8 -263,-2.5 -2,-0.4 -262,-0.3 -0.817 23.8-115.9-120.9 159.8 8.4 -9.9 -13.5 473 276 B S > - 0 0 24 -2,-0.3 4,-1.9 -265,-0.2 3,-0.3 -0.453 34.9-103.4 -88.4 167.0 5.6 -9.0 -16.0 474 277 B V H > S+ 0 0 25 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.802 123.5 55.8 -60.3 -31.3 6.1 -7.7 -19.5 475 278 B Q H > S+ 0 0 93 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.875 106.6 50.2 -66.1 -39.9 5.3 -4.2 -18.3 476 279 B E H 4 S+ 0 0 59 -3,-0.3 -2,-0.2 2,-0.2 -1,-0.2 0.876 110.4 48.1 -67.2 -40.6 8.1 -4.4 -15.7 477 280 B I H >< S+ 0 0 1 -4,-1.9 3,-0.8 1,-0.2 -1,-0.2 0.826 111.9 50.3 -69.5 -33.3 10.7 -5.5 -18.3 478 281 B W H 3< S+ 0 0 11 -4,-1.6 3,-0.5 1,-0.2 4,-0.3 0.683 107.9 55.5 -71.7 -20.1 9.5 -2.7 -20.5 479 282 B E T 3X S+ 0 0 86 -4,-0.7 4,-0.9 1,-0.2 -1,-0.2 0.358 82.7 85.3 -95.2 2.1 10.0 -0.5 -17.4 480 283 B F T <4 S+ 0 0 13 -3,-0.8 -1,-0.2 1,-0.2 -2,-0.1 0.700 84.2 61.8 -68.7 -21.7 13.6 -1.6 -17.1 481 284 B N T >> S+ 0 0 0 -3,-0.5 4,-2.0 -4,-0.2 3,-1.5 0.883 95.3 54.9 -75.1 -43.6 14.4 1.2 -19.6 482 285 B Q H 3> S+ 0 0 58 1,-0.3 4,-0.8 -4,-0.3 5,-0.2 0.857 106.6 52.4 -58.2 -39.6 13.2 4.1 -17.4 483 286 B K H 3< S+ 0 0 133 -4,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.491 116.5 41.7 -74.7 -4.1 15.5 3.0 -14.6 484 287 B A H <4 S+ 0 0 0 -3,-1.5 -2,-0.2 2,-0.1 -1,-0.2 0.608 102.1 66.0-113.1 -23.2 18.3 3.0 -17.2 485 288 B S H < S+ 0 0 3 -4,-2.0 186,-3.5 1,-0.2 -2,-0.1 0.727 118.5 22.3 -72.9 -24.0 17.6 6.2 -19.1 486 289 B Y S < S+ 0 0 53 -4,-0.8 -1,-0.2 184,-0.2 -3,-0.1 0.651 94.6 109.2-115.9 -26.6 18.3 8.4 -16.1 487 290 B S S S- 0 0 25 -5,-0.2 37,-0.2 37,-0.2 2,-0.2 -0.319 73.9-115.4 -60.5 130.2 20.6 6.3 -13.9 488 291 B D - 0 0 10 35,-0.2 4,-0.4 1,-0.1 3,-0.2 -0.479 19.7-145.7 -67.6 136.0 24.2 7.5 -13.7 489 292 B V S S+ 0 0 2 92,-0.2 3,-0.3 1,-0.2 -1,-0.1 0.873 90.6 37.2 -76.4 -40.3 26.5 4.9 -15.2 490 293 B N S >> S+ 0 0 1 91,-0.2 4,-0.8 1,-0.2 3,-0.6 0.416 93.2 84.9 -97.5 1.6 29.6 5.3 -13.0 491 294 B W H 3> S+ 0 0 15 1,-0.2 4,-1.2 -3,-0.2 3,-0.2 0.802 78.1 68.2 -71.7 -30.3 28.0 6.0 -9.6 492 295 B R H 34 S+ 0 0 100 -4,-0.4 -1,-0.2 -3,-0.3 -2,-0.1 0.744 104.0 42.2 -60.4 -26.9 27.5 2.3 -8.8 493 296 B Y H <4 S+ 0 0 23 -3,-0.6 4,-0.4 2,-0.1 -1,-0.2 0.732 112.2 47.7-100.2 -27.5 31.3 1.7 -8.5 494 297 B F H X S+ 0 0 0 -4,-0.8 4,-2.5 -3,-0.2 5,-0.2 0.599 91.7 83.3 -89.9 -14.0 32.5 4.7 -6.5 495 298 B R H X S+ 0 0 97 -4,-1.2 4,-2.6 1,-0.2 5,-0.2 0.909 90.4 47.1 -56.0 -48.9 29.8 4.5 -3.9 496 299 B P H > S+ 0 0 73 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.836 113.7 49.6 -65.8 -30.7 31.5 1.8 -1.7 497 300 B H H > S+ 0 0 39 -4,-0.4 4,-1.2 2,-0.2 -2,-0.2 0.884 115.7 42.1 -70.2 -41.6 34.8 3.8 -1.9 498 301 B L H X S+ 0 0 3 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.796 116.8 48.6 -75.5 -31.5 33.0 7.1 -0.9 499 302 B E H X S+ 0 0 70 -4,-2.6 4,-2.2 -5,-0.2 5,-0.3 0.943 107.4 54.2 -70.7 -50.3 30.9 5.3 1.8 500 303 B K H X S+ 0 0 94 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.842 111.3 47.5 -51.2 -40.0 34.0 3.5 3.3 501 304 B L H X S+ 0 0 5 -4,-1.2 4,-1.2 2,-0.2 -1,-0.2 0.957 108.9 52.8 -65.3 -52.7 35.6 6.9 3.6 502 305 B A H < S+ 0 0 9 -4,-1.8 -2,-0.2 1,-0.2 3,-0.2 0.864 113.2 42.3 -54.1 -46.4 32.6 8.6 5.2 503 306 B Q H < S+ 0 0 127 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.879 116.7 46.8 -69.8 -40.8 32.1 6.0 8.0 504 307 B Q H < S+ 0 0 114 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.571 97.9 98.9 -77.5 -10.0 35.8 5.7 8.7 505 308 B L S < S- 0 0 19 -4,-1.2 2,-0.7 -3,-0.2 5,-0.1 -0.450 88.2-104.6 -75.5 148.8 36.0 9.5 8.8 506 309 B P > - 0 0 78 0, 0.0 3,-0.6 0, 0.0 6,-0.2 -0.674 24.3-154.8 -70.7 112.7 36.0 11.6 12.0 507 310 B A T 3 S+ 0 0 75 -2,-0.7 3,-0.1 1,-0.2 4,-0.1 0.470 78.1 91.4 -68.0 0.3 32.5 13.0 12.0 508 311 B D T 3 S- 0 0 116 1,-0.2 -1,-0.2 2,-0.1 2,-0.1 0.983 115.7 -37.7 -58.7 -62.6 34.0 15.8 14.1 509 312 B D S < S+ 0 0 141 -3,-0.6 -1,-0.2 3,-0.0 -2,-0.1 -0.548 89.7 124.5-169.4 91.6 34.8 18.2 11.3 510 313 B S S S- 0 0 19 -3,-0.1 -3,-0.1 -2,-0.1 -2,-0.1 0.035 88.1 -95.2-141.3 21.1 36.1 16.5 8.1 511 314 B S S >> S+ 0 0 52 1,-0.1 3,-1.9 -4,-0.1 4,-0.6 0.766 73.4 151.1 67.0 25.4 33.5 18.0 5.7 512 315 B K H 3> + 0 0 58 1,-0.3 4,-2.0 -6,-0.2 5,-0.2 0.656 53.1 85.8 -61.6 -14.3 31.4 14.9 6.1 513 316 B A H 34 S+ 0 0 58 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.786 90.9 46.4 -58.4 -28.9 28.5 17.1 5.4 514 317 B A H X4 S+ 0 0 0 -3,-1.9 3,-0.7 2,-0.2 4,-0.5 0.884 110.7 50.6 -77.7 -43.2 29.1 16.5 1.7 515 318 B L H 3X S+ 0 0 1 -4,-0.6 4,-1.4 1,-0.2 -2,-0.2 0.744 107.1 54.4 -68.9 -25.9 29.5 12.7 1.9 516 319 B T T 3< S+ 0 0 93 -4,-2.0 4,-0.3 1,-0.2 -1,-0.2 0.649 108.9 48.1 -82.8 -16.5 26.2 12.4 3.9 517 320 B M T <4 S+ 0 0 127 -3,-0.7 19,-0.2 -4,-0.4 -1,-0.2 0.474 113.6 49.1 -97.1 -6.5 24.2 14.2 1.2 518 321 B L T >4 S+ 0 0 5 -4,-0.5 3,-0.8 -3,-0.2 -2,-0.2 0.806 98.8 59.3-100.4 -41.1 25.8 12.1 -1.6 519 322 B L T 3< S+ 0 0 25 -4,-1.4 -3,-0.1 1,-0.3 -2,-0.1 0.763 102.8 54.4 -68.2 -27.6 25.5 8.4 -0.5 520 323 B A T 3 S+ 0 0 89 -4,-0.3 -1,-0.3 2,-0.1 2,-0.1 0.707 90.0 103.1 -74.5 -22.3 21.7 8.6 -0.2 521 324 B W < - 0 0 31 -3,-0.8 2,-0.3 -4,-0.1 -3,-0.0 -0.405 63.8-146.5 -66.5 131.7 21.6 9.9 -3.9 522 325 B D - 0 0 104 -2,-0.1 -2,-0.1 2,-0.1 -1,-0.0 -0.726 31.8-104.1 -93.1 151.6 20.6 7.4 -6.6 523 326 B G S S+ 0 0 6 -2,-0.3 -35,-0.2 -35,-0.2 -34,-0.1 0.626 85.6 117.8 -49.9 -17.6 22.2 7.6 -10.0 524 327 B M - 0 0 47 -37,-0.2 2,-0.2 1,-0.1 -37,-0.2 -0.132 61.4-143.6 -53.3 148.5 19.0 9.2 -11.3 525 328 B E + 0 0 19 -39,-0.1 2,-0.2 8,-0.0 -1,-0.1 -0.461 26.9 176.2-115.5 58.7 19.3 12.7 -12.7 526 329 B Q - 0 0 100 -2,-0.2 7,-1.7 6,-0.1 8,-0.7 -0.431 8.3-175.9 -66.0 132.2 16.0 14.3 -11.6 527 330 B D E -Z 532 0K 38 5,-0.3 2,-0.3 -2,-0.2 5,-0.3 -0.529 22.5-129.1-118.7-174.0 15.7 17.9 -12.5 528 331 B Q E > S-Z 531 0K 134 3,-2.8 3,-2.0 -2,-0.2 114,-0.1 -0.833 72.3 -46.8-146.3 103.4 13.3 20.8 -11.9 529 332 B G T 3 S- 0 0 93 -2,-0.3 3,-0.1 1,-0.3 138,-0.0 0.803 128.3 -30.0 40.3 40.9 12.1 23.0 -14.7 530 333 B G T 3 S+ 0 0 35 1,-0.2 112,-3.5 113,-0.1 2,-0.3 -0.324 126.6 81.3 120.7 -50.2 15.6 23.4 -16.0 531 334 B Q E < S-ZA 528 641K 90 -3,-2.0 -3,-2.8 110,-0.2 -1,-0.2 -0.708 83.5-105.8 -95.2 142.4 17.8 23.1 -12.9 532 335 B N E -Z 527 0K 10 108,-2.0 -5,-0.3 -2,-0.3 -6,-0.1 -0.367 16.4-144.3 -64.2 139.6 18.8 19.8 -11.2 533 336 B A S S+ 0 0 54 -7,-1.7 -6,-0.2 -2,-0.1 -1,-0.1 0.803 80.8 60.6 -73.1 -31.4 17.0 19.0 -7.9 534 337 B G - 0 0 22 -8,-0.7 4,-0.4 1,-0.1 3,-0.4 -0.839 60.1-156.8-109.8 137.6 20.1 17.4 -6.4 535 338 B P S > S+ 0 0 32 0, 0.0 4,-2.2 0, 0.0 3,-0.2 0.642 85.5 81.8 -70.9 -20.0 23.5 18.8 -5.5 536 339 B A H > S+ 0 0 4 1,-0.2 4,-2.2 -19,-0.2 5,-0.1 0.837 87.9 47.3 -62.7 -41.9 24.9 15.3 -5.7 537 340 B R H > S+ 0 0 8 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.801 112.3 51.5 -72.1 -29.6 25.3 15.0 -9.4 538 341 B V H > S+ 0 0 9 -4,-0.4 4,-2.1 -3,-0.2 -2,-0.2 0.895 114.3 43.2 -69.1 -42.7 27.0 18.4 -9.6 539 342 B L H X S+ 0 0 5 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.816 113.2 51.8 -73.5 -32.9 29.4 17.3 -6.8 540 343 B F H X S+ 0 0 2 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.853 111.2 48.6 -70.5 -36.4 30.0 13.9 -8.4 541 344 B K H X S+ 0 0 48 -4,-1.7 4,-1.5 2,-0.2 -2,-0.2 0.950 115.5 42.0 -63.7 -53.0 30.8 15.6 -11.8 542 345 B T H X S+ 0 0 7 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.742 111.6 56.8 -71.1 -25.8 33.2 18.0 -10.3 543 346 B W H X S+ 0 0 3 -4,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.894 105.5 50.6 -69.3 -42.5 34.7 15.3 -8.0 544 347 B L H X S+ 0 0 0 -4,-1.7 4,-1.2 1,-0.2 -2,-0.2 0.867 109.6 50.8 -61.8 -39.3 35.5 13.2 -11.1 545 348 B E H X S+ 0 0 46 -4,-1.5 4,-1.5 1,-0.2 -1,-0.2 0.827 109.1 50.6 -68.5 -34.2 37.3 16.1 -12.8 546 349 B E H X S+ 0 0 7 -4,-1.3 4,-0.6 2,-0.2 -1,-0.2 0.733 106.5 55.9 -74.1 -24.9 39.3 16.7 -9.6 547 350 B M H < S+ 0 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