==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SUGAR BINDING PROTEIN, LYASE 18-AUG-08 3E7J . COMPND 2 MOLECULE: HEPARINASE II PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PEDOBACTER HEPARINUS; . AUTHOR D.SHAYA,M.CYGLER . 1486 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51480.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1007 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 311 20.9 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 . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 109 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 160 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 297 20.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 2.1 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 2 8 2 2 6 1 1 2 2 0 0 4 0 4 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 10 4 4 9 11 4 6 2 0 2 2 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 2 6 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 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 30 A D 0 0 176 0, 0.0 247,-0.2 0, 0.0 246,-0.1 0.000 360.0 360.0 360.0-177.4 13.3 -20.2 12.8 2 31 A V - 0 0 19 245,-1.8 2,-0.4 1,-0.1 245,-0.1 -0.244 360.0 -98.3 -84.0 169.8 9.5 -20.5 13.0 3 32 A V - 0 0 105 11,-0.4 11,-2.9 -2,-0.0 2,-0.5 -0.744 30.8-142.2 -89.0 136.6 6.7 -19.2 10.7 4 33 A W E +A 13 0A 109 -2,-0.4 2,-0.3 9,-0.2 7,-0.1 -0.877 25.9 174.1-102.2 128.8 5.0 -16.0 11.8 5 34 A K E -A 12 0A 138 7,-2.9 7,-1.7 -2,-0.5 2,-0.9 -0.952 35.2-109.8-140.3 152.7 1.3 -15.8 11.1 6 35 A D E -A 11 0A 101 -2,-0.3 2,-0.6 5,-0.2 5,-0.3 -0.700 36.5-179.6 -97.6 106.3 -1.4 -13.3 11.9 7 36 A V - 0 0 25 3,-2.2 3,-0.2 -2,-0.9 -2,-0.0 -0.907 69.5 -14.0-113.2 114.0 -3.9 -14.8 14.5 8 37 A D S S- 0 0 130 -2,-0.6 -1,-0.2 1,-0.2 3,-0.1 0.827 133.9 -46.3 63.9 33.4 -6.9 -12.7 15.7 9 38 A G S S+ 0 0 67 1,-0.2 2,-0.3 -3,-0.2 -1,-0.2 0.664 118.6 98.0 86.1 19.5 -5.4 -9.6 14.2 10 39 A V S S- 0 0 26 -3,-0.2 -3,-2.2 -5,-0.1 2,-0.5 -0.996 72.5-118.1-138.7 146.9 -1.8 -9.9 15.4 11 40 A S E +A 6 0A 72 -2,-0.3 -5,-0.2 -5,-0.3 -7,-0.0 -0.674 48.2 159.3 -79.5 127.1 1.5 -11.1 14.0 12 41 A M E -A 5 0A 0 -7,-1.7 -7,-2.9 -2,-0.5 2,-0.2 -0.998 41.0-104.3-155.3 145.2 2.7 -14.0 16.1 13 42 A P E -A 4 0A 0 0, 0.0 -9,-0.2 0, 0.0 235,-0.1 -0.482 29.7-135.9 -76.3 144.3 5.1 -17.0 15.8 14 43 A I - 0 0 30 -11,-2.9 -11,-0.4 -2,-0.2 3,-0.1 -0.849 26.4-108.9 -98.9 131.1 3.7 -20.5 15.3 15 44 A P - 0 0 4 0, 0.0 232,-0.1 0, 0.0 228,-0.0 -0.363 42.9-109.7 -56.6 133.8 5.2 -23.3 17.3 16 45 A P - 0 0 22 0, 0.0 2,-2.5 0, 0.0 -14,-0.1 -0.312 23.8-109.7 -68.2 147.7 7.2 -25.6 15.0 17 46 A K S S+ 0 0 196 -3,-0.1 2,-0.3 2,-0.0 4,-0.0 -0.447 88.9 88.9 -75.6 68.5 6.0 -29.1 14.1 18 47 A T S S- 0 0 30 -2,-2.5 0, 0.0 8,-0.0 0, 0.0 -0.979 70.7-104.5-162.5 149.8 8.8 -30.7 16.1 19 48 A H S S+ 0 0 33 -2,-0.3 2,-0.1 1,-0.1 6,-0.1 -0.991 90.7 38.8-132.4 142.5 9.4 -31.9 19.7 20 49 A P + 0 0 9 0, 0.0 6,-0.5 0, 0.0 -1,-0.1 0.554 65.3 139.0 -76.9 157.3 11.0 -30.9 21.9 21 50 A R + 0 0 0 4,-0.2 2,-0.7 -2,-0.1 4,-0.1 0.233 43.4 99.6-140.2 3.8 10.2 -27.2 21.5 22 51 A L S S- 0 0 0 1,-0.2 221,-0.1 2,-0.1 220,-0.1 -0.867 108.5 -21.2-100.4 111.2 9.7 -26.3 25.1 23 52 A Y S S+ 0 0 0 -2,-0.7 2,-0.3 219,-0.3 -1,-0.2 0.266 138.0 16.1 76.5 -10.8 12.8 -24.6 26.6 24 53 A L - 0 0 2 218,-0.1 2,-0.2 221,-0.1 -2,-0.1 -0.955 68.1-130.8-176.4 164.2 15.0 -26.1 23.9 25 54 A R >> - 0 0 45 -2,-0.3 3,-1.6 -4,-0.1 4,-0.8 -0.692 46.7 -83.4-117.4 172.8 15.0 -27.8 20.5 26 55 A E G >4 S+ 0 0 118 -6,-0.5 3,-1.4 1,-0.3 -5,-0.1 0.856 121.7 61.8 -38.7 -49.3 16.7 -30.9 19.1 27 56 A Q G 34 S+ 0 0 125 1,-0.3 -1,-0.3 2,-0.2 4,-0.2 0.755 103.3 47.3 -61.7 -27.8 20.0 -29.1 18.5 28 57 A Q G X> S+ 0 0 49 -3,-1.6 3,-1.0 1,-0.2 4,-0.7 0.624 91.7 84.2 -87.0 -11.2 20.6 -28.2 22.1 29 58 A V G X< S+ 0 0 31 -3,-1.4 3,-1.3 -4,-0.8 4,-0.4 0.895 85.1 53.5 -59.1 -43.9 19.8 -31.8 23.3 30 59 A P G >4 S+ 0 0 85 0, 0.0 3,-0.6 0, 0.0 4,-0.5 0.753 101.9 62.2 -65.2 -19.1 23.3 -33.2 22.7 31 60 A D G X> S+ 0 0 77 -3,-1.0 4,-2.5 1,-0.2 3,-0.6 0.708 82.2 79.3 -77.6 -20.4 24.7 -30.3 24.8 32 61 A L H S+ 0 0 134 -3,-0.6 4,-1.3 -4,-0.4 -1,-0.3 0.891 109.5 45.0 -61.2 -40.7 25.6 -34.2 28.4 34 63 A N H <> S+ 0 0 102 -3,-0.6 4,-0.5 -4,-0.5 -2,-0.2 0.892 111.1 51.4 -71.2 -42.0 28.2 -31.4 28.5 35 64 A R H >< S+ 0 0 34 -4,-2.5 3,-0.8 1,-0.2 6,-0.2 0.872 107.1 55.8 -63.3 -34.7 26.2 -29.2 30.8 36 65 A M H 3< S+ 0 0 38 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.880 110.5 44.2 -62.0 -39.1 25.8 -32.3 33.0 37 66 A N H 3< S+ 0 0 130 -4,-1.3 -1,-0.2 -5,-0.1 -2,-0.2 0.435 87.1 114.4 -87.0 -0.6 29.6 -32.6 33.2 38 67 A D X< - 0 0 22 -3,-0.8 3,-1.2 -4,-0.5 4,-0.2 -0.614 63.3-145.0 -74.0 118.4 30.1 -28.8 33.7 39 68 A P G >> S+ 0 0 92 0, 0.0 3,-2.4 0, 0.0 4,-0.7 0.943 100.2 52.2 -45.7 -58.0 31.6 -28.3 37.2 40 69 A K G 34 S+ 0 0 102 1,-0.3 4,-0.4 2,-0.2 3,-0.1 0.753 113.2 45.7 -50.2 -29.0 29.6 -25.0 37.6 41 70 A L G <> S+ 0 0 0 -3,-1.2 4,-0.6 -6,-0.2 -1,-0.3 0.177 93.8 78.8-106.0 15.8 26.4 -26.9 36.7 42 71 A K H <> S+ 0 0 128 -3,-2.4 4,-2.6 2,-0.2 5,-0.2 0.812 89.4 52.4 -90.2 -39.1 26.9 -30.0 38.9 43 72 A K H X S+ 0 0 123 -4,-0.7 4,-3.1 2,-0.2 5,-0.2 0.941 110.0 50.9 -60.9 -46.5 25.9 -28.4 42.2 44 73 A V H > S+ 0 0 4 -4,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.833 111.7 47.3 -61.3 -32.6 22.7 -27.3 40.6 45 74 A W H X S+ 0 0 92 -4,-0.6 4,-1.6 2,-0.2 -1,-0.2 0.880 111.6 49.9 -75.7 -37.7 22.1 -30.9 39.3 46 75 A A H X S+ 0 0 34 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.900 107.6 55.3 -63.5 -42.3 22.9 -32.3 42.7 47 76 A D H X S+ 0 0 25 -4,-3.1 4,-1.9 1,-0.2 3,-0.3 0.931 106.8 50.3 -52.9 -47.8 20.4 -29.8 44.2 48 77 A M H X S+ 0 0 1 -4,-1.6 4,-0.6 1,-0.2 -1,-0.2 0.817 106.2 55.0 -64.7 -32.1 17.8 -31.2 41.8 49 78 A I H < S+ 0 0 57 -4,-1.6 3,-0.4 1,-0.2 -1,-0.2 0.857 109.7 47.9 -65.5 -36.6 18.5 -34.8 42.9 50 79 A K H >< S+ 0 0 144 -4,-1.8 3,-1.6 -3,-0.3 -2,-0.2 0.821 101.8 62.2 -75.0 -32.7 17.9 -33.7 46.5 51 80 A M H 3< S+ 0 0 20 -4,-1.9 23,-2.4 1,-0.3 26,-0.2 0.715 85.3 78.6 -64.1 -20.7 14.7 -31.9 45.6 52 81 A Q T 3< S+ 0 0 49 -4,-0.6 -1,-0.3 -3,-0.4 2,-0.2 0.753 74.5 96.3 -59.8 -24.7 13.4 -35.4 44.5 53 82 A E S < S- 0 0 134 -3,-1.6 21,-0.7 -4,-0.2 3,-0.1 -0.481 81.3-118.8 -69.3 135.8 12.9 -36.1 48.2 54 83 A D - 0 0 102 -2,-0.2 20,-0.1 19,-0.2 -1,-0.1 -0.255 36.0 -86.1 -69.2 159.1 9.3 -35.5 49.5 55 84 A W - 0 0 51 18,-0.1 -1,-0.1 1,-0.1 3,-0.0 -0.250 41.8-117.3 -54.8 151.5 8.5 -33.0 52.2 56 85 A K >> - 0 0 145 1,-0.1 3,-4.0 -3,-0.1 4,-0.9 -0.888 18.9-129.0 -96.3 124.6 8.8 -34.2 55.8 57 86 A P T 34 S+ 0 0 114 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.763 108.9 62.6 -42.3 -34.3 5.3 -34.1 57.5 58 87 A A T 34 S+ 0 0 100 1,-0.2 -3,-0.0 -3,-0.0 0, 0.0 0.470 110.6 39.3 -72.9 -0.3 6.9 -32.2 60.3 59 88 A D T <4 S+ 0 0 92 -3,-4.0 -1,-0.2 2,-0.1 -4,-0.0 0.473 84.7 109.0-125.4 -11.3 7.8 -29.4 57.9 60 89 A I < - 0 0 67 -4,-0.9 4,-0.1 -3,-0.5 8,-0.0 -0.623 65.3-136.5 -75.7 114.9 4.6 -29.3 55.7 61 90 A P - 0 0 47 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.184 9.6-128.3 -65.9 157.8 2.7 -26.1 56.6 62 91 A E S S+ 0 0 201 1,-0.2 2,-0.7 2,-0.0 -2,-0.0 0.763 103.9 53.4 -81.7 -23.4 -1.0 -26.2 57.0 63 92 A V S S- 0 0 88 51,-0.0 2,-1.2 52,-0.0 -1,-0.2 -0.948 77.7-162.5-107.8 107.5 -1.4 -23.4 54.6 64 93 A K + 0 0 64 -2,-0.7 56,-0.1 -3,-0.1 2,-0.1 -0.778 23.4 166.3 -91.0 93.3 0.4 -24.3 51.5 65 94 A D >> - 0 0 31 -2,-1.2 3,-1.3 49,-0.1 4,-0.9 -0.130 58.4 -69.3 -90.5-166.5 0.8 -21.0 49.7 66 95 A F H >> S+ 0 0 29 49,-1.8 4,-3.1 1,-0.3 3,-0.6 0.835 130.4 62.9 -59.2 -34.4 3.1 -20.2 46.8 67 96 A R H 3> S+ 0 0 160 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.810 98.3 56.7 -59.4 -31.8 6.2 -20.6 49.0 68 97 A F H <4 S+ 0 0 27 -3,-1.3 -1,-0.2 2,-0.2 5,-0.2 0.830 115.4 35.9 -68.7 -33.0 5.3 -24.3 49.5 69 98 A Y H << S+ 0 0 43 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.863 112.0 56.6 -88.9 -40.6 5.3 -25.0 45.8 70 99 A F H < S+ 0 0 7 -4,-3.1 248,-1.9 1,-0.3 2,-1.5 0.801 98.8 64.0 -62.2 -30.3 8.1 -22.7 44.7 71 100 A N S < S- 0 0 58 -4,-1.3 -1,-0.3 -5,-0.3 -4,-0.1 -0.482 97.8-161.2 -83.8 61.3 10.2 -24.7 47.2 72 101 A Q + 0 0 7 -2,-1.5 2,-0.3 -3,-0.1 -3,-0.1 -0.209 20.6 160.1 -62.5 126.5 9.5 -27.6 44.9 73 102 A K + 0 0 67 -5,-0.2 3,-0.5 -21,-0.1 -21,-0.2 -0.960 34.7 5.4-140.3 157.5 10.0 -31.1 46.2 74 103 A G S >> S+ 0 0 2 -23,-2.4 4,-2.1 -21,-0.7 3,-0.7 -0.453 108.0 11.6 84.8-141.1 9.0 -34.7 45.5 75 104 A L H 3> S+ 0 0 50 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.839 123.0 52.3 -49.1 -50.6 7.0 -36.2 42.7 76 105 A T H 3> S+ 0 0 27 -3,-0.5 4,-1.5 1,-0.2 -1,-0.2 0.874 111.5 47.7 -61.2 -37.6 7.0 -33.2 40.3 77 106 A V H <> S+ 0 0 0 -3,-0.7 4,-1.9 -26,-0.2 -1,-0.2 0.919 110.5 53.3 -65.1 -43.1 10.7 -32.9 40.5 78 107 A R H X S+ 0 0 91 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.925 109.7 45.9 -59.3 -47.1 11.1 -36.6 39.9 79 108 A V H X S+ 0 0 3 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.837 109.4 56.0 -67.7 -31.9 9.0 -36.6 36.7 80 109 A E H X S+ 0 0 7 -4,-1.5 4,-2.3 -5,-0.3 -1,-0.2 0.893 109.1 46.5 -65.1 -38.1 10.9 -33.6 35.4 81 110 A L H X S+ 0 0 16 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.744 109.6 54.1 -76.8 -24.0 14.2 -35.4 35.8 82 111 A M H X S+ 0 0 48 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.900 109.9 47.5 -73.3 -40.8 12.7 -38.5 34.1 83 112 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.932 112.6 49.7 -61.7 -47.2 11.7 -36.3 31.2 84 113 A L H X S+ 0 0 3 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.897 110.6 49.8 -57.6 -43.6 15.2 -34.8 31.2 85 114 A N H X S+ 0 0 69 -4,-1.9 4,-1.3 1,-0.2 5,-0.4 0.892 108.5 52.6 -64.1 -39.7 16.7 -38.2 31.3 86 115 A Y H X S+ 0 0 4 -4,-2.3 4,-2.7 1,-0.2 3,-0.3 0.892 105.9 54.9 -62.6 -39.9 14.5 -39.3 28.4 87 116 A L H < S+ 0 0 8 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.888 114.1 41.6 -53.9 -40.1 15.8 -36.3 26.4 88 117 A M H < S+ 0 0 37 -4,-1.4 -2,-0.2 -5,-0.1 -1,-0.2 0.593 132.9 17.7 -91.5 -13.2 19.3 -37.5 27.0 89 118 A T H < S- 0 0 80 -4,-1.3 -3,-0.2 -3,-0.3 -2,-0.2 0.569 79.3-144.3-129.8 -23.9 19.0 -41.2 26.4 90 119 A K < + 0 0 104 -4,-2.7 -4,-0.1 -5,-0.4 -3,-0.1 0.776 35.3 166.6 53.9 29.5 15.7 -41.7 24.5 91 120 A D >> - 0 0 54 -6,-0.2 3,-1.8 1,-0.2 4,-1.3 -0.672 34.8-140.8 -72.2 110.4 15.1 -44.9 26.5 92 121 A P H 3> S+ 0 0 74 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.824 96.5 54.0 -43.2 -46.3 11.4 -45.5 25.6 93 122 A K H 3> S+ 0 0 139 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.739 102.1 57.7 -69.5 -22.9 10.5 -46.8 29.2 94 123 A V H <> S+ 0 0 17 -3,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.916 106.9 48.5 -68.0 -43.7 11.9 -43.7 30.8 95 124 A G H X S+ 0 0 0 -4,-1.3 4,-2.1 1,-0.2 -2,-0.2 0.862 111.7 51.3 -62.1 -35.2 9.5 -41.6 28.8 96 125 A R H X S+ 0 0 51 -4,-1.6 4,-2.9 2,-0.2 5,-0.3 0.918 107.4 51.1 -68.5 -43.9 6.8 -44.0 29.8 97 126 A E H X S+ 0 0 105 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.930 110.5 50.4 -58.5 -45.4 7.7 -43.6 33.5 98 127 A A H X S+ 0 0 0 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.949 114.7 42.7 -56.8 -51.9 7.5 -39.9 33.2 99 128 A I H >X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 3,-0.7 0.932 116.9 44.6 -62.7 -48.9 4.1 -39.9 31.5 100 129 A T H 3X S+ 0 0 64 -4,-2.9 4,-0.5 1,-0.2 -1,-0.2 0.765 109.9 56.7 -71.3 -25.1 2.5 -42.5 33.7 101 130 A S H 3< S+ 0 0 39 -4,-2.0 4,-0.3 -5,-0.3 -1,-0.2 0.728 118.3 30.4 -76.1 -23.0 3.8 -41.0 36.9 102 131 A I H S+ 0 0 49 -4,-0.3 4,-2.4 1,-0.3 3,-0.3 0.889 109.9 56.0 -61.9 -38.6 -2.1 -36.5 39.6 106 135 A L H < S+ 0 0 0 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.873 108.8 47.9 -61.3 -37.8 -2.4 -33.9 36.8 107 136 A E H < S+ 0 0 61 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.780 124.3 27.9 -71.5 -29.7 -6.0 -34.9 36.2 108 137 A T H < S+ 0 0 93 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.510 80.1 133.0-118.3 -9.6 -7.1 -34.9 39.9 109 138 A A < - 0 0 16 -4,-2.4 2,-0.3 -5,-0.2 -4,-0.0 -0.168 35.0-165.9 -49.6 133.1 -4.9 -32.3 41.6 110 139 A T - 0 0 118 2,-0.0 2,-0.4 0, 0.0 -2,-0.1 -0.925 7.2-153.2-122.5 151.6 -6.8 -29.9 43.9 111 140 A F - 0 0 30 -2,-0.3 3,-0.1 3,-0.0 6,-0.0 -0.910 10.2-140.7-133.1 106.9 -5.6 -26.6 45.4 112 141 A K - 0 0 173 -2,-0.4 -48,-0.0 1,-0.1 5,-0.0 -0.357 42.2 -91.6 -60.0 138.2 -7.0 -25.1 48.6 113 142 A P + 0 0 124 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.244 68.8 135.4 -52.5 133.9 -7.3 -21.3 48.5 114 143 A A > - 0 0 32 -3,-0.1 3,-2.1 -51,-0.1 4,-0.2 -0.971 58.9 -39.5-170.6 172.0 -4.2 -19.5 49.8 115 144 A G T 3 S- 0 0 42 1,-0.3 -49,-1.8 -2,-0.3 -48,-0.2 -0.221 121.5 -22.4 -51.0 111.5 -1.7 -16.7 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79 B K H >< S+ 0 0 146 -4,-1.7 3,-1.6 -3,-0.4 -2,-0.2 0.830 101.9 62.2 -74.7 -33.5 31.1 69.8 1.5 795 80 B M H 3< S+ 0 0 22 -4,-2.0 23,-2.4 1,-0.3 26,-0.2 0.708 85.3 78.6 -63.4 -19.7 27.8 68.1 0.5 796 81 B Q T 3< S+ 0 0 47 -4,-0.6 -1,-0.3 -3,-0.4 26,-0.2 0.755 74.5 96.3 -61.3 -24.4 26.2 71.5 0.8 797 82 B E S < S- 0 0 133 -3,-1.6 21,-0.7 -4,-0.2 3,-0.1 -0.472 81.2-118.6 -69.4 135.7 27.7 72.3 -2.6 798 83 B D - 0 0 99 19,-0.2 20,-0.1 -2,-0.2 -1,-0.1 -0.270 36.1 -86.2 -69.6 158.2 25.3 71.7 -5.5 799 84 B W - 0 0 49 18,-0.1 -1,-0.1 1,-0.1 3,-0.0 -0.228 41.8-116.8 -54.1 152.5 25.9 69.2 -8.3 800 85 B K >> - 0 0 144 1,-0.1 3,-4.2 -3,-0.1 4,-0.9 -0.892 18.8-129.3 -96.7 123.3 28.0 70.5 -11.2 801 86 B P T 34 S+ 0 0 114 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.757 108.9 62.6 -42.0 -32.2 26.0 70.4 -14.4 802 87 B A T 34 S+ 0 0 99 1,-0.2 -3,-0.0 -3,-0.0 0, 0.0 0.466 110.3 39.4 -75.8 0.5 28.8 68.5 -16.1 803 88 B D T <4 S+ 0 0 93 -3,-4.2 -1,-0.2 2,-0.1 -4,-0.0 0.460 84.7 109.6-125.4 -9.9 28.2 65.7 -13.6 804 89 B I < - 0 0 65 -4,-0.9 4,-0.1 -3,-0.5 8,-0.0 -0.597 65.0-136.9 -76.6 109.5 24.4 65.6 -13.4 805 90 B P - 0 0 51 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.051 9.7-128.3 -58.6 167.3 23.2 62.4 -15.1 806 91 B E S S+ 0 0 205 1,-0.2 2,-0.8 2,-0.0 -2,-0.0 0.757 104.2 53.6 -87.4 -33.2 20.2 62.6 -17.4 807 92 B V S S- 0 0 89 51,-0.0 2,-1.2 52,-0.0 -1,-0.2 -0.923 78.0-162.4-101.2 106.3 18.6 59.8 -15.6 808 93 B K + 0 0 61 -2,-0.8 56,-0.1 -3,-0.1 2,-0.1 -0.780 23.8 166.6 -89.8 93.2 18.6 60.7 -12.0 809 94 B D >> - 0 0 34 -2,-1.2 3,-1.3 49,-0.1 4,-0.9 -0.142 58.0 -69.7 -91.0-166.7 18.0 57.4 -10.3 810 95 B F H >> S+ 0 0 29 49,-1.8 4,-3.1 1,-0.3 3,-0.6 0.831 130.4 62.8 -58.6 -33.4 18.4 56.5 -6.6 811 96 B R H 3> S+ 0 0 161 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.811 98.4 56.6 -61.3 -31.1 22.2 56.9 -6.8 812 97 B F H <4 S+ 0 0 26 -3,-1.3 -1,-0.2 2,-0.2 5,-0.2 0.815 115.5 36.0 -69.9 -31.4 21.7 60.6 -7.7 813 98 B Y H << S+ 0 0 42 -4,-0.9 -2,-0.2 -3,-0.6 3,-0.2 0.833 111.7 56.7 -91.3 -38.0 19.8 61.2 -4.6 814 99 B F H < S+ 0 0 7 -4,-3.1 248,-2.0 1,-0.3 2,-1.4 0.791 98.8 64.3 -65.6 -27.8 21.7 58.9 -2.2 815 100 B N S < S- 0 0 60 -4,-1.3 -1,-0.3 -5,-0.3 -4,-0.1 -0.495 97.4-161.0 -84.3 62.1 24.7 60.9 -3.2 816 101 B Q + 0 0 8 -2,-1.4 2,-0.3 -3,-0.2 -3,-0.1 -0.216 20.6 160.0 -63.7 126.3 23.0 63.8 -1.5 817 102 B K + 0 0 66 -5,-0.2 3,-0.5 -21,-0.1 -21,-0.2 -0.958 34.7 4.3-139.9 157.1 24.1 67.3 -2.4 818 103 B G S >> S+ 0 0 1 -23,-2.4 4,-2.1 -21,-0.7 3,-0.7 -0.435 107.9 12.0 84.7-141.1 22.9 70.9 -2.3 819 104 B L H 3> S+ 0 0 54 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.844 123.0 52.2 -48.4 -51.6 19.7 72.4 -0.9 820 105 B T H 3> S+ 0 0 26 -3,-0.5 4,-1.6 1,-0.2 -1,-0.2 0.873 111.7 47.6 -60.5 -37.4 18.4 69.5 1.1 821 106 B V H <> S+ 0 0 0 -3,-0.7 4,-1.9 -26,-0.2 -1,-0.2 0.915 110.5 53.4 -65.6 -43.0 21.8 69.1 2.9 822 107 B R H X S+ 0 0 89 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.919 109.6 46.0 -59.1 -46.8 21.9 72.8 3.6 823 108 B V H X S+ 0 0 3 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.846 109.1 56.1 -67.4 -33.4 18.4 72.8 5.2 824 109 B E H X S+ 0 0 8 -4,-1.6 4,-2.2 -5,-0.3 -1,-0.2 0.883 108.4 47.6 -64.4 -37.5 19.3 69.7 7.3 825 110 B L H X S+ 0 0 14 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.746 109.5 53.3 -77.1 -24.4 22.4 71.5 8.7 826 111 B M H X S+ 0 0 56 -4,-1.4 4,-2.7 2,-0.2 -2,-0.2 0.913 109.6 48.2 -69.8 -45.2 20.3 74.6 9.5 827 112 B A H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.939 112.8 48.8 -58.7 -46.5 17.8 72.4 11.4 828 113 B L H X S+ 0 0 3 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.902 111.0 49.7 -58.7 -44.2 20.8 70.9 13.2 829 114 B N H X S+ 0 0 67 -4,-2.0 4,-1.3 1,-0.2 5,-0.4 0.886 108.6 52.5 -64.0 -39.4 22.2 74.3 14.0 830 115 B Y H X S+ 0 0 4 -4,-2.7 4,-2.7 1,-0.2 3,-0.4 0.897 105.8 55.3 -62.3 -40.1 18.8 75.4 15.3 831 116 B L H < S+ 0 0 7 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.887 114.1 41.0 -53.9 -39.6 18.8 72.4 17.6 832 117 B M H < S+ 0 0 39 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.582 133.1 18.1 -92.6 -12.7 22.2 73.5 18.9 833 118 B T H < S- 0 0 78 -4,-1.3 -3,-0.2 -3,-0.4 -2,-0.2 0.569 79.1-144.9-129.7 -25.1 21.6 77.2 19.3 834 119 B K < + 0 0 103 -4,-2.7 -4,-0.1 -5,-0.4 -3,-0.1 0.767 35.0 166.6 55.3 27.9 17.9 77.7 19.2 835 120 B D >> - 0 0 53 -6,-0.3 3,-1.7 1,-0.2 4,-1.3 -0.660 35.2-140.0 -70.8 111.3 18.4 81.0 17.3 836 121 B P H 3> S+ 0 0 72 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.825 96.8 53.4 -43.9 -46.4 14.9 81.7 16.1 837 122 B K H 3> S+ 0 0 143 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.748 102.0 58.6 -69.4 -24.0 15.9 83.0 12.6 838 123 B V H <> S+ 0 0 18 -3,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.915 106.9 47.9 -66.8 -43.2 17.9 79.8 11.9 839 124 B G H X S+ 0 0 0 -4,-1.3 4,-2.2 -3,-0.2 -2,-0.2 0.860 111.4 52.1 -63.5 -35.4 14.8 77.7 12.4 840 125 B R H X S+ 0 0 54 -4,-1.6 4,-2.9 2,-0.2 5,-0.3 0.918 107.5 50.4 -67.0 -44.2 13.0 80.2 10.1 841 126 B E H X S+ 0 0 103 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.930 110.2 51.2 -60.4 -44.5 15.6 79.9 7.3 842 127 B A H X S+ 0 0 0 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.955 114.7 42.4 -54.6 -53.2 15.4 76.1 7.5 843 128 B I H >X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 3,-0.7 0.931 117.1 44.4 -62.3 -49.4 11.6 76.1 7.2 844 129 B T H 3X S+ 0 0 64 -4,-2.9 4,-0.5 1,-0.2 -1,-0.2 0.773 109.8 57.2 -70.6 -26.6 11.3 78.8 4.5 845 130 B S H 3< S+ 0 0 40 -4,-2.2 4,-0.3 -5,-0.3 -1,-0.2 0.735 118.5 29.8 -74.4 -23.3 14.1 77.3 2.4 846 131 B I H S+ 0 0 46 -4,-0.3 4,-2.3 1,-0.2 3,-0.3 0.884 109.8 54.9 -54.5 -41.1 10.4 72.9 -2.9 850 135 B L H < S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.871 108.6 49.1 -61.8 -37.5 8.7 70.3 -0.8 851 136 B E H < S+ 0 0 61 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.781 123.7 27.5 -71.6 -29.7 5.3 71.4 -2.1 852 137 B T H < S+ 0 0 91 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.524 80.1 133.3-118.3 -11.0 6.3 71.3 -5.8 853 138 B A < - 0 0 15 -4,-2.3 2,-0.3 -5,-0.2 -4,-0.0 -0.149 35.0-165.6 -48.5 132.2 9.1 68.7 -6.2 854 139 B T - 0 0 119 2,-0.0 2,-0.5 0, 0.0 -2,-0.1 -0.919 7.3-153.2-122.0 151.3 8.5 66.3 -9.1 855 140 B F - 0 0 29 -2,-0.3 3,-0.1 3,-0.0 6,-0.0 -0.908 10.2-140.9-132.9 106.9 10.3 63.1 -9.8 856 141 B K - 0 0 170 -2,-0.5 -48,-0.0 1,-0.1 5,-0.0 -0.359 42.3 -91.4 -60.2 138.2 10.8 61.6 -13.3 857 142 B P + 0 0 125 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.245 68.9 135.6 -52.4 133.1 10.4 57.8 -13.4 858 143 B A > - 0 0 27 -3,-0.1 3,-2.1 -51,-0.1 4,-0.2 -0.972 58.9 -39.5-169.9 171.8 13.7 56.0 -12.9 859 144 B G T 3 S- 0 0 41 1,-0.3 -49,-1.8 -2,-0.3 -48,-0.2 -0.200 121.7 -22.5 -49.7 109.6 15.4 53.1 -11.1 860 145 B D T > S+ 0 0 59 -51,-0.2 3,-3.0 -2,-0.1 4,-0.5 0.800 78.6 168.4 58.3 35.0 14.1 53.0 -7.5 861 146 B I T X> + 0 0 26 -3,-2.1 4,-2.5 1,-0.3 3,-0.9 0.742 65.3 76.2 -50.2 -27.0 13.0 56.6 -7.6 862 147 B S H 3> S+ 0 0 4 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.750 89.0 60.1 -57.9 -23.1 11.0 56.0 -4.4 863 148 B R H <> S+ 0 0 33 -3,-3.0 4,-1.4 2,-0.2 -1,-0.3 0.856 107.0 43.4 -72.9 -37.1 14.4 56.2 -2.7 864 149 B G H <> S+ 0 0 1 -3,-0.9 4,-1.6 -4,-0.5 -2,-0.2 0.920 115.5 49.0 -71.4 -45.5 15.0 59.7 -3.9 865 150 B I H X S+ 0 0 5 -4,-2.5 4,-1.6 1,-0.2 3,-0.3 0.938 111.4 49.1 -57.6 -50.5 11.4 60.7 -3.1 866 151 B G H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.846 108.0 53.7 -60.8 -37.4 11.6 59.2 0.4 867 152 B L H X S+ 0 0 8 -4,-1.4 4,-1.7 1,-0.2 -1,-0.2 0.851 106.2 53.5 -64.9 -35.3 14.9 61.0 1.1 868 153 B F H X S+ 0 0 18 -4,-1.6 4,-1.5 -3,-0.3 -1,-0.2 0.845 107.5 51.5 -68.0 -34.2 13.3 64.3 0.2 869 154 B M H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.858 104.8 56.7 -69.3 -36.4 10.5 63.5 2.7 870 155 B V H X S+ 0 0 3 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.909 103.7 52.8 -62.3 -43.1 13.1 62.9 5.4 871 156 B T H X S+ 0 0 0 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.930 111.0 47.5 -57.1 -46.2 14.6 66.3 4.9 872 157 B G H X S+ 0 0 0 -4,-1.5 4,-2.6 1,-0.2 -1,-0.2 0.886 111.1 51.4 -60.4 -40.6 11.2 67.8 5.4 873 158 B A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.3 0.902 106.7 53.6 -64.3 -43.5 10.6 65.6 8.5 874 159 B I H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 5,-0.3 0.919 113.4 42.4 -56.9 -48.0 13.9 66.8 10.0 875 160 B V H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.955 112.8 52.8 -64.2 -51.8 13.0 70.5 9.6 876 161 B Y H < S+ 0 0 0 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.907 119.7 33.5 -50.6 -49.6 9.4 70.0 10.8 877 162 B D H >< S+ 0 0 1 -4,-2.5 3,-1.2 2,-0.2 4,-0.2 0.940 121.4 44.8 -76.3 -49.4 10.4 68.2 14.0 878 163 B W H 3< S+ 0 0 3 -4,-2.5 -2,-0.2 -5,-0.3 -3,-0.2 0.765 125.6 33.1 -69.0 -27.3 13.7 70.0 14.8 879 164 B C T >< S+ 0 0 0 -4,-2.6 3,-1.9 -5,-0.3 4,-0.5 -0.014 81.5 128.5-116.3 27.1 12.3 73.5 14.1 880 165 B Y G X + 0 0 41 -3,-1.2 3,-1.6 1,-0.3 -1,-0.1 0.850 67.1 55.5 -55.1 -44.2 8.7 72.7 15.2 881 166 B D G 3 S+ 0 0 87 1,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.526 105.6 55.4 -72.6 -3.2 8.3 75.7 17.6 882 167 B Q G < S+ 0 0 43 -3,-1.9 -1,-0.3 -6,-0.1 2,-0.2 0.503 83.8 111.2 -99.9 -9.2 9.2 78.0 14.7 883 168 B L < - 0 0 14 -3,-1.6 -43,-0.0 -4,-0.5 -3,-0.0 -0.475 63.2-137.6 -70.4 130.1 6.4 76.6 12.5 884 169 B K > - 0 0 97 -2,-0.2 4,-2.0 1,-0.1 3,-0.2 -0.553 25.6-112.0 -78.4 152.5 3.5 78.9 11.7 885 170 B P H > S+ 0 0 90 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.886 118.7 46.5 -54.3 -42.9 0.1 77.4 11.8 886 171 B E H > S+ 0 0 108 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.827 109.1 55.8 -69.3 -33.1 -0.4 77.7 8.0 887 172 B E H > S+ 0 0 19 -3,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.850 102.5 56.9 -66.7 -34.6 3.0 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