==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 23-JAN-07 2ON5 . COMPND 2 MOLECULE: NA GLUTATHIONE S-TRANSFERASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: NECATOR AMERICANUS; . AUTHOR O.A.ASOJO,M.NGAMELUE,H.HOMMA,G.GOUD,B.ZHAN,P.J.HOTEZ . 1648 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 72224.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1207 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 4.9 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 . 8 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 . 68 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 192 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 764 46.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 40 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 9 5 8 8 6 10 0 8 0 0 0 0 8 6 0 0 0 0 0 0 0 0 2 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 0 0 0 16 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 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 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 0 145 0, 0.0 829,-0.3 0, 0.0 831,-0.1 0.000 360.0 360.0 360.0 153.4 24.1 26.8 32.8 2 2 A V - 0 0 19 827,-0.3 2,-0.5 829,-0.1 829,-0.0 -0.202 360.0-149.5 -55.5 139.5 22.8 23.3 33.5 3 3 A H - 0 0 88 2,-0.0 54,-2.7 26,-0.0 2,-0.4 -0.973 11.0-168.8-116.2 126.0 22.4 22.5 37.2 4 4 A Y E -A 56 0A 7 -2,-0.5 26,-3.0 24,-0.3 2,-0.4 -0.939 3.3-175.5-109.9 135.5 22.7 19.0 38.7 5 5 A K E -Ab 55 30A 47 50,-2.1 50,-2.7 -2,-0.4 2,-0.5 -0.997 5.8-165.1-124.4 128.3 21.8 18.1 42.2 6 6 A L E -Ab 54 31A 0 24,-3.1 26,-2.9 -2,-0.4 2,-0.5 -0.972 6.1-164.8-110.4 125.5 22.4 14.6 43.7 7 7 A T E +Ab 53 32A 5 46,-2.8 46,-1.8 -2,-0.5 2,-0.2 -0.916 30.4 122.1-110.2 127.5 20.5 13.7 46.9 8 8 A Y E - b 0 33A 14 24,-2.1 26,-2.8 -2,-0.5 2,-0.1 -0.868 60.0 -64.7-157.0-172.7 21.7 10.7 49.0 9 9 A F E - b 0 34A 34 24,-0.3 2,-2.1 -2,-0.2 26,-0.2 -0.370 59.7 -90.4 -76.9 167.1 22.9 9.8 52.5 10 10 A A S S+ 0 0 45 24,-1.9 2,-0.3 23,-0.2 196,-0.2 -0.573 102.2 73.5 -73.1 74.1 26.1 11.0 54.0 11 11 A G S S- 0 0 0 -2,-2.1 4,-0.1 1,-0.2 23,-0.1 -0.976 87.7-107.8-173.6 170.3 27.9 8.0 52.6 12 12 A R S >> S+ 0 0 33 194,-3.2 4,-1.6 -2,-0.3 3,-1.2 0.983 72.5 116.4 -76.3 -69.5 29.2 6.4 49.5 13 13 A G G >4 S- 0 0 30 1,-0.2 3,-0.6 2,-0.2 -1,-0.0 0.057 91.4 -14.0 44.7-135.6 26.7 3.6 49.0 14 14 A L G 34 S+ 0 0 81 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.637 135.5 57.5 -74.9 -18.1 24.5 3.7 45.9 15 15 A A G X> S+ 0 0 0 -3,-1.2 4,-2.2 -4,-0.1 3,-0.9 0.727 82.9 84.4 -81.7 -25.1 25.5 7.3 45.0 16 16 A E H S+ 0 0 11 0, 0.0 4,-1.6 0, 0.0 -1,-0.3 0.852 111.8 52.8 -58.8 -30.1 29.6 5.7 41.2 18 18 A I H <> S+ 0 0 1 -3,-0.9 4,-2.2 -4,-0.3 -2,-0.2 0.921 107.1 50.4 -70.3 -45.3 27.4 8.7 40.1 19 19 A R H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.839 110.6 51.6 -57.4 -32.0 29.6 11.1 42.0 20 20 A Q H X S+ 0 0 0 -4,-1.8 4,-2.4 -5,-0.2 -2,-0.2 0.808 103.7 56.2 -80.7 -29.9 32.6 9.5 40.1 21 21 A I H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 6,-0.2 0.934 108.6 48.5 -60.8 -45.7 30.9 9.9 36.8 22 22 A F H X>S+ 0 0 0 -4,-2.2 5,-2.7 1,-0.2 4,-0.8 0.910 111.4 50.1 -60.5 -44.0 30.6 13.6 37.5 23 23 A A H ><5S+ 0 0 23 -4,-1.8 3,-0.9 1,-0.2 -1,-0.2 0.929 110.7 48.1 -59.4 -48.5 34.3 13.7 38.5 24 24 A L H 3<5S+ 0 0 28 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.827 113.8 48.1 -61.0 -32.5 35.5 11.9 35.4 25 25 A A H 3<5S- 0 0 37 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.615 106.9-126.1 -82.0 -13.4 33.4 14.3 33.3 26 26 A G T <<5 + 0 0 68 -3,-0.9 2,-0.6 -4,-0.8 -3,-0.2 0.816 59.6 151.6 64.8 33.6 34.7 17.4 35.1 27 27 A Q < - 0 0 52 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.860 40.9-137.5-106.1 121.3 31.0 18.3 35.7 28 28 A K + 0 0 174 -2,-0.6 -24,-0.3 -3,-0.1 2,-0.3 -0.409 31.0 167.0 -71.0 150.3 30.1 20.3 38.8 29 29 A Y - 0 0 51 -2,-0.1 2,-0.7 -26,-0.1 -24,-0.2 -0.976 41.8-101.0-158.1 164.2 27.1 19.3 40.8 30 30 A E E -b 5 0A 70 -26,-3.0 -24,-3.1 -2,-0.3 2,-1.0 -0.845 32.1-155.8 -94.1 114.2 25.4 19.9 44.1 31 31 A D E -b 6 0A 50 -2,-0.7 2,-0.5 -26,-0.2 -24,-0.2 -0.793 12.3-171.1 -96.7 97.7 26.1 17.0 46.4 32 32 A V E -b 7 0A 32 -26,-2.9 -24,-2.1 -2,-1.0 2,-0.5 -0.788 3.4-170.6 -94.5 126.4 23.3 16.9 49.0 33 33 A R E -b 8 0A 53 -2,-0.5 2,-0.4 -26,-0.2 -24,-0.3 -0.967 4.2-161.3-128.5 120.3 23.9 14.4 51.9 34 34 A Y E -b 9 0A 37 -26,-2.8 -24,-1.9 -2,-0.5 2,-0.1 -0.788 14.0-134.7 -98.2 138.0 21.4 13.3 54.5 35 35 A T > - 0 0 55 -2,-0.4 4,-2.1 -26,-0.2 -24,-0.1 -0.375 34.9-108.4 -66.3 163.0 21.9 11.8 57.9 36 36 A F T 4 S+ 0 0 85 1,-0.2 -1,-0.1 2,-0.2 -2,-0.0 0.775 122.0 54.2 -64.0 -25.4 19.6 8.8 58.8 37 37 A Q T 4 S+ 0 0 110 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.862 113.1 39.1 -74.7 -37.2 17.9 11.2 61.3 38 38 A E T >4 S+ 0 0 21 1,-0.2 3,-0.6 2,-0.1 4,-0.3 0.794 101.4 75.7 -85.8 -29.3 17.2 13.9 58.7 39 39 A W G >< S+ 0 0 25 -4,-2.1 3,-2.7 1,-0.2 4,-0.4 0.861 79.0 64.3 -54.3 -52.0 16.2 11.7 55.8 40 40 A P G > S+ 0 0 78 0, 0.0 3,-1.5 0, 0.0 4,-0.4 0.789 95.5 57.9 -53.3 -36.5 12.7 10.4 56.6 41 41 A K G < S+ 0 0 145 -3,-0.6 -2,-0.1 -4,-0.3 3,-0.1 0.617 106.6 51.8 -68.9 -12.7 10.9 13.8 56.5 42 42 A H G X S+ 0 0 20 -3,-2.7 3,-1.5 -4,-0.3 4,-0.3 0.420 79.9 98.5 -99.0 -2.0 12.1 14.2 52.9 43 43 A K G X S+ 0 0 87 -3,-1.5 3,-2.2 -4,-0.4 6,-0.3 0.905 77.2 56.2 -52.2 -49.5 10.9 10.8 51.6 44 44 A D G 3 S+ 0 0 157 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.601 95.5 68.1 -66.0 -11.5 7.6 12.1 50.0 45 45 A E G < S+ 0 0 96 -3,-1.5 -1,-0.3 4,-0.1 -2,-0.2 0.661 89.3 81.3 -73.0 -19.7 9.7 14.5 47.9 46 46 A M S X S- 0 0 14 -3,-2.2 3,-1.8 -4,-0.3 5,-0.1 -0.701 85.4-121.9-103.3 143.1 11.2 11.6 45.9 47 47 A P T 3 S+ 0 0 30 0, 0.0 1333,-0.1 0, 0.0 -1,-0.1 0.805 114.3 18.5 -50.4 -41.5 9.5 9.7 43.0 48 48 A F T 3 S- 0 0 8 2,-0.3 3,-0.1 -5,-0.0 -4,-0.1 0.025 112.6-103.9-119.3 25.2 9.7 6.3 44.8 49 49 A G S < S+ 0 0 5 -3,-1.8 2,-0.3 -6,-0.3 -5,-0.1 0.699 92.2 96.1 61.3 23.8 10.2 7.6 48.3 50 50 A Q - 0 0 107 -7,-0.1 -2,-0.3 2,-0.1 -1,-0.2 -0.848 63.7 -87.1-139.3 167.8 13.8 6.6 48.1 51 51 A I S S+ 0 0 16 -2,-0.3 2,-0.1 -3,-0.1 -43,-0.1 -0.931 78.5 59.5-127.9 155.3 17.4 7.9 47.3 52 52 A P + 0 0 4 0, 0.0 11,-0.7 0, 0.0 2,-0.4 0.316 64.1 171.6 -77.2 154.5 19.6 8.5 45.4 53 53 A V E -AC 7 62A 2 -46,-1.8 -46,-2.8 9,-0.2 2,-0.4 -0.998 18.9-152.0-132.6 132.6 17.7 11.1 43.3 54 54 A L E -AC 6 61A 0 7,-3.1 7,-2.7 -2,-0.4 2,-0.5 -0.793 4.3-160.6 -95.0 139.8 19.2 13.3 40.5 55 55 A E E -AC 5 60A 47 -50,-2.7 -50,-2.1 -2,-0.4 2,-0.5 -0.993 5.7-173.8-115.1 129.4 17.7 16.6 39.6 56 56 A E E > S-AC 4 59A 18 3,-2.2 3,-2.0 -2,-0.5 -52,-0.2 -0.967 81.3 -23.5-118.6 113.6 18.7 18.1 36.2 57 57 A D T 3 S- 0 0 25 -54,-2.7 -1,-0.1 -2,-0.5 -53,-0.1 0.901 129.7 -50.0 49.5 43.0 17.3 21.7 35.9 58 58 A G T 3 S+ 0 0 54 -55,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.378 110.8 124.1 81.7 -3.3 14.7 20.8 38.5 59 59 A K E < -C 56 0A 98 -3,-2.0 -3,-2.2 2,-0.0 2,-0.3 -0.801 56.0-135.7 -90.4 124.2 13.6 17.5 36.8 60 60 A Q E -C 55 0A 66 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.634 21.8-177.6 -86.3 140.4 13.9 14.5 39.1 61 61 A L E -C 54 0A 0 -7,-2.7 -7,-3.1 -2,-0.3 2,-0.1 -0.976 11.7-168.0-131.4 115.7 15.3 11.1 38.0 62 62 A A E +C 53 0A 4 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.358 44.2 68.2 -90.9 177.9 15.3 8.3 40.6 63 63 A Q S > S- 0 0 21 -11,-0.7 4,-2.8 3,-0.1 3,-0.4 0.866 70.1-122.9 74.7 111.3 17.0 4.9 40.7 64 64 A S H > S+ 0 0 10 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.824 109.9 44.1 -53.2 -43.6 20.8 4.7 41.0 65 65 A F H > S+ 0 0 12 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.857 112.3 52.1 -70.6 -36.6 21.4 2.6 37.8 66 66 A A H > S+ 0 0 0 -3,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.924 114.5 44.7 -62.5 -41.9 19.0 4.8 35.8 67 67 A I H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 5,-0.3 0.929 113.1 49.5 -65.2 -47.9 20.9 7.8 37.0 68 68 A A H X S+ 0 0 3 -4,-2.7 4,-2.4 -5,-0.3 -2,-0.2 0.921 114.2 45.1 -58.6 -45.0 24.3 6.2 36.4 69 69 A R H X S+ 0 0 4 -4,-2.6 4,-3.1 2,-0.2 5,-0.2 0.916 110.4 54.2 -67.2 -45.6 23.4 5.2 32.8 70 70 A Y H X S+ 0 0 19 -4,-2.3 4,-1.5 -5,-0.2 -1,-0.2 0.934 115.6 38.4 -52.8 -53.1 21.8 8.6 31.9 71 71 A L H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.870 114.4 55.0 -66.7 -36.3 24.9 10.5 32.9 72 72 A S H X>S+ 0 0 0 -4,-2.4 5,-2.0 -5,-0.3 4,-1.7 0.916 107.8 49.3 -67.0 -40.7 27.3 7.9 31.5 73 73 A R H <5S+ 0 0 55 -4,-3.1 -1,-0.2 4,-0.2 -2,-0.2 0.890 114.0 47.0 -60.7 -39.1 25.5 8.2 28.1 74 74 A K H <5S+ 0 0 40 -4,-1.5 1458,-0.4 -5,-0.2 -2,-0.2 0.857 121.2 35.0 -69.5 -34.2 25.8 11.9 28.3 75 75 A F H <5S- 0 0 37 -4,-2.2 -2,-0.2 1455,-0.1 -1,-0.2 0.448 115.2 -98.7-111.1 -3.7 29.5 12.0 29.3 76 76 A G T <5S+ 0 0 8 -4,-1.7 -3,-0.2 -5,-0.2 -4,-0.1 0.703 91.2 105.5 100.3 24.6 31.0 9.0 27.4 77 77 A F < + 0 0 23 -5,-2.0 78,-2.2 -6,-0.2 79,-0.3 0.024 55.8 83.5-119.2 21.5 31.1 6.2 30.1 78 78 A A S S- 0 0 4 -6,-0.7 10,-0.2 1,-0.4 11,-0.2 0.513 106.3 -69.4 -99.8 -9.8 28.3 4.0 28.9 79 79 A G - 0 0 21 74,-0.2 -1,-0.4 -7,-0.2 6,-0.1 -0.415 38.6-104.8 122.7 153.3 30.1 1.9 26.2 80 80 A K S S+ 0 0 112 -2,-0.2 -1,-0.1 -3,-0.1 3,-0.0 0.703 98.4 23.2 -89.5 -21.3 31.5 2.7 22.8 81 81 A T S > S- 0 0 29 1443,-0.1 4,-2.9 -3,-0.1 5,-0.2 -0.919 87.4-101.3-140.5 157.8 28.8 1.1 20.6 82 82 A P H > S+ 0 0 39 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.892 123.2 46.1 -52.5 -42.5 25.1 0.1 21.1 83 83 A F H > S+ 0 0 22 1440,-0.3 4,-2.2 1,-0.2 5,-0.1 0.903 112.3 50.7 -67.6 -39.6 25.9 -3.6 21.7 84 84 A E H > S+ 0 0 32 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.892 106.2 55.4 -63.6 -40.1 28.7 -2.6 24.0 85 85 A E H X S+ 0 0 30 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.887 109.0 48.5 -55.9 -38.2 26.3 -0.4 26.0 86 86 A A H X S+ 0 0 4 -4,-1.6 4,-2.4 -5,-0.2 -2,-0.2 0.910 109.6 51.0 -68.9 -42.4 24.1 -3.4 26.4 87 87 A L H X S+ 0 0 40 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.915 109.5 51.3 -61.9 -41.5 27.1 -5.5 27.5 88 88 A V H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.939 109.6 50.3 -58.1 -49.0 27.9 -2.8 30.1 89 89 A D H X S+ 0 0 9 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.884 107.5 53.3 -52.5 -47.0 24.2 -2.9 31.3 90 90 A S H X S+ 0 0 2 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.894 110.4 46.8 -62.3 -40.0 24.4 -6.7 31.7 91 91 A V H X S+ 0 0 2 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.910 112.4 50.0 -63.7 -44.5 27.5 -6.5 33.9 92 92 A A H X S+ 0 0 1 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.879 110.5 50.7 -62.9 -38.8 25.9 -3.7 35.9 93 93 A D H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.877 108.8 50.2 -66.6 -39.0 22.8 -5.9 36.3 94 94 A Q H X S+ 0 0 16 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.919 110.5 51.0 -64.1 -43.3 24.9 -8.8 37.5 95 95 A Y H X S+ 0 0 33 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.891 108.2 52.2 -52.5 -46.3 26.6 -6.5 40.0 96 96 A K H X S+ 0 0 26 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.904 108.0 51.5 -61.1 -43.5 23.1 -5.4 41.2 97 97 A D H X S+ 0 0 57 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.903 111.1 48.2 -56.5 -46.5 22.1 -9.1 41.7 98 98 A Y H X S+ 0 0 3 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.928 110.1 50.9 -61.1 -47.3 25.3 -9.6 43.8 99 99 A I H < S+ 0 0 22 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.864 108.3 52.4 -58.5 -38.6 24.6 -6.5 45.9 100 100 A N H >< S+ 0 0 52 -4,-2.1 3,-1.1 1,-0.2 -1,-0.2 0.927 107.3 53.4 -61.4 -43.5 21.1 -7.7 46.5 101 101 A E H 3< S+ 0 0 75 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.883 115.1 39.4 -56.3 -43.5 22.6 -11.0 47.7 102 102 A I T >X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 3,-1.2 0.317 80.0 115.2 -94.3 9.7 24.9 -9.2 50.2 103 103 A R H <> S+ 0 0 104 -3,-1.1 4,-2.7 -4,-0.4 5,-0.2 0.830 71.3 58.7 -47.0 -43.1 22.3 -6.6 51.3 104 104 A P H 3> S+ 0 0 62 0, 0.0 4,-1.5 0, 0.0 -1,-0.3 0.879 108.9 46.2 -56.7 -37.4 22.2 -8.0 54.9 105 105 A Y H <> S+ 0 0 2 -3,-1.2 4,-2.6 2,-0.2 5,-0.2 0.931 112.4 49.0 -67.2 -47.9 26.0 -7.3 55.2 106 106 A L H X S+ 0 0 52 -4,-2.0 4,-2.5 1,-0.2 6,-0.2 0.900 109.0 52.5 -62.8 -40.4 25.7 -3.8 53.7 107 107 A R H X>S+ 0 0 103 -4,-2.7 5,-1.8 -5,-0.2 6,-1.2 0.906 110.8 48.4 -62.3 -40.8 22.8 -2.8 56.0 108 108 A V H ><5S+ 0 0 16 -4,-1.5 3,-1.5 -5,-0.2 -2,-0.2 0.968 112.5 46.4 -62.9 -53.2 24.9 -3.9 59.1 109 109 A V H 3<5S+ 0 0 27 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.889 110.1 55.1 -58.1 -38.9 28.1 -2.0 58.0 110 110 A A H 3<5S- 0 0 9 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.666 115.6-118.5 -67.6 -15.7 25.9 1.1 57.2 111 111 A G T <<5S+ 0 0 46 -3,-1.5 -3,-0.2 -4,-0.6 -2,-0.1 0.471 84.8 116.4 88.8 3.6 24.6 1.0 60.8 112 112 A V S - 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0 0 109 2,-0.1 -2,-0.3 -7,-0.1 -1,-0.2 -0.839 63.7 -88.5-137.7 167.9 13.9 47.1 35.4 258 51 B I S S+ 0 0 16 -2,-0.3 2,-0.2 -3,-0.1 -43,-0.1 -0.929 78.4 61.4-126.1 155.0 17.4 45.8 36.2 259 52 B P + 0 0 4 0, 0.0 11,-0.8 0, 0.0 2,-0.4 0.318 63.7 169.3 -77.7 156.5 19.6 45.2 38.1 260 53 B V E -DF 214 269B 3 -46,-1.7 -46,-2.6 9,-0.2 2,-0.3 -0.992 20.3-151.0-136.6 132.0 17.7 42.7 40.3 261 54 B L E -DF 213 268B 0 7,-3.1 7,-2.5 -2,-0.4 2,-0.5 -0.769 4.1-158.9 -94.7 140.9 19.2 40.5 42.9 262 55 B E E -DF 212 267B 48 -50,-3.1 -50,-2.1 -2,-0.3 2,-0.5 -0.990 6.7-174.4-114.7 126.9 17.8 37.1 43.9 263 56 B E E > S-DF 211 266B 17 3,-2.4 3,-2.4 -2,-0.5 -52,-0.2 -0.973 81.6 -23.9-113.1 115.6 18.7 35.7 47.3 264 57 B D T 3 S- 0 0 22 -54,-2.5 -1,-0.1 -2,-0.5 -53,-0.1 0.888 129.5 -50.6 49.9 41.5 17.3 32.1 47.7 265 58 B G T 3 S+ 0 0 55 -55,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.446 110.3 124.5 79.7 0.6 14.7 33.1 45.0 266 59 B K E < -F 263 0B 94 -3,-2.4 -3,-2.4 2,-0.0 2,-0.3 -0.851 56.0-135.6 -93.2 124.8 13.6 36.3 46.7 267 60 B Q E -F 262 0B 66 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.598 22.0-177.8 -83.4 139.4 13.9 39.3 44.4 268 61 B L E -F 261 0B 0 -7,-2.5 -7,-3.1 -2,-0.3 2,-0.1 -0.947 11.4-169.0-133.0 114.3 15.3 42.7 45.4 269 62 B A E +F 260 0B 5 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.350 44.3 69.5 -90.1 177.0 15.3 45.5 42.8 270 63 B Q S >> S- 0 0 20 -11,-0.8 4,-2.5 3,-0.1 3,-0.7 0.854 70.3-123.7 76.7 110.2 17.0 49.0 42.8 271 64 B S H 3> S+ 0 0 12 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.808 109.4 45.2 -53.6 -41.0 20.9 49.1 42.5 272 65 B F H 3> S+ 0 0 13 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.830 112.0 52.3 -73.1 -31.8 21.5 51.1 45.7 273 66 B A H <> S+ 0 0 0 -3,-0.7 4,-2.4 2,-0.2 -2,-0.2 0.920 113.4 44.7 -65.8 -45.9 19.1 49.0 47.7 274 67 B I H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 5,-0.3 0.917 113.6 49.6 -60.3 -50.0 20.9 45.9 46.5 275 68 B A H X S+ 0 0 4 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.918 114.1 45.5 -58.5 -44.4 24.4 47.5 47.2 276 69 B R H X S+ 0 0 2 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.935 110.9 52.9 -67.4 -46.9 23.3 48.6 50.7 277 70 B Y H X S+ 0 0 19 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.938 116.6 37.8 -50.6 -54.7 21.8 45.2 51.6 278 71 B L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.872 113.7 56.4 -68.6 -36.4 24.9 43.3 50.6 279 72 B S H X>S+ 0 0 0 -4,-2.5 5,-2.3 -5,-0.3 4,-1.6 0.900 107.6 49.0 -64.3 -40.7 27.2 45.9 52.0 280 73 B R H <5S+ 0 0 43 -4,-2.9 -1,-0.2 4,-0.2 -2,-0.2 0.921 113.6 46.8 -61.1 -42.4 25.5 45.6 55.4 281 74 B K H <5S+ 0 0 42 -4,-1.7 837,-0.4 -5,-0.2 -2,-0.2 0.858 121.4 36.1 -66.8 -35.5 25.8 41.8 55.3 282 75 B F H <5S- 0 0 36 -4,-2.4 -1,-0.2 834,-0.1 -2,-0.2 0.479 114.8-102.2-106.5 -4.0 29.5 41.8 54.2 283 76 B G T <5S+ 0 0 7 -4,-1.6 -3,-0.2 -5,-0.2 -4,-0.1 0.730 89.4 106.9 93.6 30.0 30.9 44.8 56.1 284 77 B F < + 0 0 23 -5,-2.3 78,-2.1 -6,-0.2 79,-0.3 0.002 55.5 85.0-123.1 24.3 31.2 47.6 53.5 285 78 B A S S- 0 0 4 -6,-0.7 10,-0.2 1,-0.4 11,-0.2 0.517 105.2 -70.7-101.2 -10.6 28.3 49.8 54.6 286 79 B G - 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0 0 22 74,-0.2 -1,-0.4 -7,-0.2 6,-0.1 -0.335 37.9-102.4 119.6 155.3 13.4 44.0 69.3 701 80 D K S S+ 0 0 89 -2,-0.1 -208,-0.1 -3,-0.1 -1,-0.1 0.727 98.0 23.5 -89.3 -26.0 12.1 46.9 67.2 702 81 D T S > S- 0 0 28 -213,-0.1 4,-2.6 -3,-0.1 5,-0.2 -0.901 87.3-101.8-136.2 160.7 14.8 49.5 67.8 703 82 D P H > S+ 0 0 51 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.880 123.0 47.9 -53.8 -41.9 18.4 49.4 68.9 704 83 D F H > S+ 0 0 21 -216,-0.3 4,-2.1 1,-0.2 5,-0.1 0.911 111.9 49.8 -67.1 -41.0 17.5 50.4 72.5 705 84 D E H > S+ 0 0 36 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.864 106.7 55.6 -60.8 -38.8 14.7 47.9 72.6 706 85 D E H X S+ 0 0 34 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.884 108.3 48.3 -60.7 -41.7 17.2 45.2 71.3 707 86 D A H X S+ 0 0 2 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.877 109.8 52.7 -64.6 -40.4 19.5 46.1 74.3 708 87 D L H X S+ 0 0 34 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.911 109.1 48.8 -62.8 -44.9 16.4 45.8 76.7 709 88 D V H X S+ 0 0 0 -4,-2.6 4,-2.7 -10,-0.2 5,-0.2 0.940 111.1 51.2 -56.6 -47.6 15.6 42.3 75.3 710 89 D D H X S+ 0 0 4 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.890 108.5 51.3 -57.0 -43.1 19.3 41.4 75.8 711 90 D S H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.907 110.9 47.4 -65.4 -41.3 19.2 42.6 79.4 712 91 D V H X S+ 0 0 2 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.934 112.5 49.4 -61.9 -45.7 16.1 40.5 80.2 713 92 D A H X S+ 0 0 1 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.897 110.1 51.6 -61.9 -39.9 17.6 37.5 78.5 714 93 D D H X S+ 0 0 0 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.883 108.7 50.4 -64.9 -37.6 20.8 38.0 80.6 715 94 D Q H X S+ 0 0 16 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.928 108.8 52.8 -62.6 -42.4 18.7 38.2 83.8 716 95 D Y H X S+ 0 0 34 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.906 107.7 51.2 -55.5 -45.3 17.0 34.9 82.7 717 96 D K H X S+ 0 0 27 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.890 107.8 52.8 -63.0 -39.2 20.5 33.3 82.3 718 97 D D H X S+ 0 0 57 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.893 110.9 47.5 -60.0 -40.6 21.4 34.5 85.9 719 98 D Y H X S+ 0 0 2 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.917 110.4 50.6 -69.0 -43.1 18.3 32.9 87.2 720 99 D I H < S+ 0 0 19 -4,-2.7 4,-0.3 1,-0.2 -2,-0.2 0.887 109.8 52.1 -59.6 -41.4 19.0 29.6 85.3 721 100 D N H >< S+ 0 0 49 -4,-2.4 3,-1.0 1,-0.2 -1,-0.2 0.916 108.2 51.4 -57.5 -47.5 22.5 29.7 86.8 722 101 D E H 3< S+ 0 0 73 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.874 116.5 39.2 -57.7 -40.6 21.0 30.1 90.3 723 102 D I T 3X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 3,-0.5 0.235 80.9 111.5 -98.2 13.0 18.6 27.1 89.8 724 103 D R H <> + 0 0 100 -3,-1.0 4,-2.1 -4,-0.3 5,-0.2 0.837 69.3 62.3 -58.8 -42.0 21.0 24.7 87.9 725 104 D P H > S+ 0 0 65 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.934 109.2 43.9 -46.9 -48.7 21.4 22.2 90.8 726 105 D Y H > S+ 0 0 2 -3,-0.5 4,-2.2 1,-0.2 3,-0.3 0.915 111.1 53.1 -60.0 -50.5 17.6 21.6 90.4 727 106 D L H X S+ 0 0 44 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.799 104.7 54.9 -57.6 -35.1 17.7 21.4 86.6 728 107 D R H <>S+ 0 0 102 -4,-2.1 5,-2.8 2,-0.2 6,-0.5 0.858 109.0 48.1 -71.2 -35.9 20.4 18.8 86.5 729 108 D V H ><5S+ 0 0 21 -4,-1.2 3,-1.8 -3,-0.3 -2,-0.2 0.957 111.6 48.2 -66.8 -50.4 18.4 16.4 88.7 730 109 D V H 3<5S+ 0 0 35 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.810 112.4 51.6 -62.0 -26.5 15.2 16.8 86.7 731 110 D A T 3<5S- 0 0 25 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.442 114.2-117.6 -88.3 -1.7 17.3 16.2 83.5 732 111 D G T < 5S+ 0 0 53 -3,-1.8 -3,-0.2 -4,-0.2 -2,-0.1 0.930 84.0 113.9 64.4 44.2 18.9 13.0 84.9 733 112 D V S - 0 0 87 -2,-0.3 4,-2.2 1,-0.2 5,-0.3 -0.820 40.8-171.2-100.2 100.3 15.7 15.2 95.6 738 117 D P H > S+ 0 0 41 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.885 86.0 48.5 -65.1 -40.0 13.7 17.1 92.9 739 118 D E H > S+ 0 0 117 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.864 112.7 49.2 -66.4 -35.9 10.9 18.1 95.2 740 119 D K H > S+ 0 0 95 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.876 111.8 46.4 -69.6 -41.1 13.3 19.4 97.9 741 120 D L H X>S+ 0 0 45 -4,-2.2 4,-2.4 2,-0.2 5,-1.9 0.871 110.8 55.2 -71.0 -35.7 15.5 21.4 95.5 742 121 D F H <>S+ 0 0 7 -4,-2.0 5,-2.7 -5,-0.3 -2,-0.2 0.950 114.0 40.0 -55.2 -51.8 12.3 22.9 94.0 743 122 D K H <5S+ 0 0 111 -4,-1.9 -2,-0.2 3,-0.2 -1,-0.2 0.909 125.4 33.2 -66.2 -46.5 11.1 24.0 97.4 744 123 D E H <5S+ 0 0 121 -4,-2.6 -3,-0.2 -5,-0.1 -2,-0.2 0.776 135.1 17.1 -90.3 -24.7 14.4 25.3 98.8 745 124 D L T X5S+ 0 0 44 -4,-2.4 4,-1.7 -5,-0.3 -3,-0.2 0.810 123.9 43.4-113.3 -55.6 16.1 26.6 95.6 746 125 D L H > S+ 0 0 63 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.866 115.8 51.5 -63.5 -35.6 12.9 31.6 96.2 749 128 D A H X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 -2,-0.2 0.935 111.4 45.8 -66.2 -45.9 14.9 32.1 93.0 750 129 D R H X S+ 0 0 15 -4,-3.0 4,-2.9 1,-0.2 5,-0.4 0.795 104.8 64.0 -69.9 -28.7 11.7 32.5 90.9 751 130 D E H X S+ 0 0 98 -4,-1.8 4,-1.3 -5,-0.3 -1,-0.2 0.967 111.8 35.0 -52.0 -55.9 10.3 34.8 93.6 752 131 D K H X S+ 0 0 109 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.953 122.5 46.2 -63.6 -49.6 13.1 37.3 92.9 753 132 D F H X S+ 0 0 3 -4,-2.7 4,-2.2 1,-0.2 3,-0.2 0.918 112.5 46.9 -67.4 -48.5 13.2 36.6 89.2 754 133 D F H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 -1,-0.2 0.826 107.4 60.7 -62.3 -31.4 9.5 36.7 88.4 755 134 D G H X S+ 0 0 29 -4,-1.3 4,-1.6 -5,-0.4 -1,-0.2 0.939 107.2 44.2 -59.5 -44.4 9.3 39.9 90.5 756 135 D F H X S+ 0 0 44 -4,-1.7 4,-1.5 -3,-0.2 -2,-0.2 0.927 111.7 52.3 -67.1 -42.6 11.7 41.5 88.0 757 136 D M H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.906 105.2 57.0 -59.6 -43.1 9.8 40.1 85.0 758 137 D K H X S+ 0 0 60 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.882 102.3 55.1 -50.5 -45.9 6.6 41.6 86.5 759 138 D K H X S+ 0 0 78 -4,-1.6 4,-1.5 2,-0.2 -1,-0.2 0.906 110.2 45.9 -50.8 -46.0 8.3 45.0 86.4 760 139 D F H X S+ 0 0 24 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.909 110.6 51.3 -71.4 -41.1 9.0 44.6 82.7 761 140 D L H X S+ 0 0 20 -4,-2.5 4,-1.8 1,-0.2 6,-0.4 0.869 109.5 52.7 -59.3 -40.2 5.5 43.4 81.9 762 141 D E H < S+ 0 0 124 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.834 110.6 46.9 -67.7 -32.9 4.1 46.4 83.7 763 142 D K H < S+ 0 0 170 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.845 113.8 46.4 -75.6 -36.3 6.2 48.8 81.7 764 143 D S H < S- 0 0 22 -4,-2.1 -2,-0.2 5,-0.2 -1,-0.1 0.869 78.3-163.7 -72.1 -39.8 5.4 47.2 78.3 765 144 D K < + 0 0 185 -4,-1.8 -3,-0.1 -5,-0.2 -4,-0.1 0.618 67.1 93.9 56.1 23.1 1.6 47.0 78.8 766 145 D S S S- 0 0 25 2,-0.5 3,-0.1 -5,-0.3 -1,-0.1 0.519 101.0-108.2-114.0 -13.7 1.6 44.5 75.8 767 146 D G S S+ 0 0 30 1,-0.4 2,-0.3 -6,-0.4 42,-0.2 0.317 91.7 99.8 90.9 -8.4 1.8 41.1 77.5 768 147 D Y S S- 0 0 31 3,-0.4 -2,-0.5 -7,-0.1 -1,-0.4 -0.762 82.3-118.9-108.0 158.5 5.4 40.7 76.2 769 148 D L S S+ 0 0 1 -2,-0.3 2,-0.4 1,-0.2 -5,-0.2 0.866 98.8 18.2 -66.5 -40.7 8.6 41.4 78.3 770 149 D V S S- 0 0 9 3,-0.3 3,-0.4 -6,-0.1 -1,-0.2 -0.992 117.9 -27.6-136.7 124.3 9.9 44.2 76.0 771 150 D G S S- 0 0 17 -2,-0.4 -3,-0.4 1,-0.2 -5,-0.2 -0.075 92.0 -53.5 72.6-168.0 7.8 46.2 73.5 772 151 D D S S+ 0 0 133 -5,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.463 110.3 51.7 -92.0 -6.0 4.7 45.3 71.6 773 152 D S S S- 0 0 53 -3,-0.4 -3,-0.3 1,-0.0 -72,-0.1 -0.926 91.0 -80.8-136.0 161.1 5.8 42.0 69.9 774 153 D V - 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