==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 21-DEC-05 2CAI . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE 28 KDA; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA HAEMATOBIUM; . AUTHOR P.BAIOCCO,L.J.GOURLAY,F.ANGELUCCI,A.BELLELLI,M.BRUNORI, . 417 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22090.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 296 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 5.5 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 19 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 185 44.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 1 0 0 2 0 0 2 2 1 3 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 1 3 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 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 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 4 A D 0 0 115 0, 0.0 2,-0.6 0, 0.0 56,-0.2 0.000 360.0 360.0 360.0 141.0 28.1 87.1 77.5 2 5 A H E -A 56 0A 88 54,-3.2 54,-2.6 26,-0.1 2,-0.5 -0.703 360.0-163.6 -78.9 123.0 24.6 88.0 76.7 3 6 A I E -A 55 0A 13 -2,-0.6 26,-3.3 24,-0.3 2,-0.5 -0.942 8.6-176.6-109.4 122.7 24.5 91.7 75.6 4 7 A K E -Ab 54 29A 31 50,-2.1 50,-2.5 -2,-0.5 2,-0.5 -0.990 10.7-157.1-121.8 121.4 21.2 93.5 75.5 5 8 A V E -Ab 53 30A 0 24,-2.9 26,-2.5 -2,-0.5 2,-0.5 -0.879 10.2-162.7-102.2 124.4 21.2 97.1 74.2 6 9 A I E +Ab 52 31A 1 46,-3.3 46,-2.1 -2,-0.5 2,-0.3 -0.936 25.9 133.2-119.0 125.4 18.2 99.1 75.5 7 10 A Y E - b 0 32A 18 24,-2.1 26,-3.2 -2,-0.5 3,-0.1 -0.951 53.5-127.4-160.7 167.7 17.2 102.3 73.8 8 11 A F S S+ 0 0 43 -2,-0.3 2,-0.5 1,-0.3 -1,-0.1 0.844 96.6 31.8 -90.9 -44.8 14.4 104.4 72.5 9 12 A N > > - 0 0 82 1,-0.1 3,-2.1 23,-0.1 5,-0.5 -0.961 60.9-153.7-128.0 116.2 15.7 105.1 69.0 10 13 A G T 3 5S+ 0 0 21 -2,-0.5 8,-0.1 1,-0.3 -1,-0.1 0.818 104.9 43.0 -52.8 -37.0 17.8 102.7 67.0 11 14 A R T 3 5S+ 0 0 85 3,-0.1 -1,-0.3 -3,-0.1 2,-0.0 0.138 105.1 85.7 -97.8 17.0 19.3 105.7 65.1 12 15 A G T X 5S- 0 0 15 -3,-2.1 3,-1.8 3,-0.0 4,-0.3 0.087 108.9 -49.0 -88.6-148.2 19.6 107.7 68.3 13 16 A R T > 5S+ 0 0 138 1,-0.3 3,-0.6 2,-0.1 4,-0.3 0.745 131.9 61.3 -65.3 -26.9 22.5 107.7 70.8 14 17 A A T >> S+ 0 0 9 -3,-1.8 4,-3.4 1,-0.3 -1,-0.2 0.824 80.2 52.7 -57.1 -40.5 23.5 103.7 67.3 16 19 A S H <> S+ 0 0 6 -3,-0.6 4,-1.6 -4,-0.3 -1,-0.3 0.822 111.3 48.8 -66.0 -31.8 27.3 103.7 67.7 17 20 A I H <> S+ 0 0 1 -3,-0.9 4,-2.6 -4,-0.3 -2,-0.2 0.965 112.0 47.5 -68.3 -55.8 27.0 100.9 70.2 18 21 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.938 115.4 46.2 -50.5 -50.4 24.7 98.9 67.9 19 22 A M H X S+ 0 0 0 -4,-3.4 4,-3.0 1,-0.2 -1,-0.2 0.830 109.9 53.3 -65.2 -32.0 27.1 99.5 65.0 20 23 A T H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.941 110.4 47.4 -69.9 -43.9 30.2 98.7 67.0 21 24 A L H X>S+ 0 0 0 -4,-2.6 5,-2.8 2,-0.2 4,-0.7 0.943 114.5 47.0 -60.2 -48.3 28.7 95.3 68.0 22 25 A V H ><5S+ 0 0 17 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.947 112.7 47.8 -54.7 -55.2 27.7 94.6 64.3 23 26 A A H 3<5S+ 0 0 12 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.817 113.4 49.4 -58.7 -33.5 31.1 95.6 62.9 24 27 A A H 3<5S- 0 0 15 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.594 112.2-121.0 -79.3 -13.0 32.8 93.4 65.5 25 28 A G T <<5 + 0 0 35 -3,-1.3 2,-0.5 -4,-0.7 -3,-0.2 0.823 59.0 154.2 70.1 33.4 30.5 90.5 64.8 26 29 A V < - 0 0 29 -5,-2.8 -1,-0.2 -6,-0.2 2,-0.2 -0.827 42.0-130.4 -96.5 122.7 29.3 90.4 68.3 27 30 A N + 0 0 151 -2,-0.5 -24,-0.3 -3,-0.1 2,-0.3 -0.489 37.7 163.6 -71.0 143.0 25.8 89.0 68.9 28 31 A Y - 0 0 45 -2,-0.2 2,-0.4 -26,-0.1 -24,-0.2 -0.984 35.4-116.1-157.3 156.3 23.5 91.1 70.9 29 32 A E E -b 4 0A 75 -26,-3.3 -24,-2.9 -2,-0.3 2,-0.4 -0.819 24.5-138.7 -98.8 137.5 19.8 91.5 71.8 30 33 A D E -b 5 0A 74 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.783 17.7-178.3 -91.2 134.0 17.9 94.6 70.8 31 34 A E E -b 6 0A 50 -26,-2.5 -24,-2.1 -2,-0.4 2,-0.5 -0.767 7.0-178.9-128.9 86.0 15.5 96.1 73.3 32 35 A R E -b 7 0A 148 -2,-0.3 2,-0.6 -26,-0.2 -24,-0.2 -0.775 15.3-152.0 -80.5 125.8 13.9 99.1 71.6 33 36 A I - 0 0 9 -26,-3.2 2,-0.1 -2,-0.5 -2,-0.0 -0.899 3.9-142.5-106.0 121.1 11.4 100.7 74.1 34 37 A S > - 0 0 31 -2,-0.6 4,-1.0 1,-0.1 3,-0.4 -0.383 28.1-109.7 -73.1 160.3 8.4 102.6 72.7 35 38 A F T 4 S+ 0 0 175 1,-0.2 -1,-0.1 2,-0.2 -27,-0.0 0.768 119.1 55.8 -57.4 -29.1 7.3 105.8 74.5 36 39 A Q T 4 S+ 0 0 164 1,-0.2 -1,-0.2 2,-0.1 -3,-0.0 0.826 110.7 42.1 -75.7 -34.7 4.2 103.9 75.7 37 40 A D T 4 S+ 0 0 67 -3,-0.4 4,-0.4 1,-0.1 5,-0.3 0.601 90.3 92.5 -86.9 -13.6 6.1 101.1 77.4 38 41 A W S X S+ 0 0 42 -4,-1.0 4,-3.1 1,-0.2 2,-2.1 0.906 74.3 61.5 -55.7 -54.0 8.8 103.4 79.0 39 42 A P T 4 S+ 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 -0.527 107.6 44.3 -73.2 86.2 7.1 103.9 82.4 40 43 A K T 4 S+ 0 0 164 -2,-2.1 -2,-0.1 0, 0.0 -3,-0.0 0.284 118.7 37.8-162.0 -65.8 7.2 100.3 83.3 41 44 A I T >> S+ 0 0 39 -4,-0.4 3,-1.3 -3,-0.3 4,-0.8 0.207 97.6 80.8 78.1 -88.2 10.2 99.4 82.4 42 45 A K G >< S+ 0 0 107 -4,-3.1 3,-1.4 -5,-0.3 6,-0.3 0.910 94.4 52.2 -48.1 -47.2 11.8 102.7 83.5 43 46 A P G 34 S+ 0 0 95 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.768 103.2 60.6 -56.2 -31.6 11.8 101.3 87.1 44 47 A T G <4 S+ 0 0 92 -3,-1.3 -2,-0.2 2,-0.1 -3,-0.0 0.667 93.8 74.8 -71.4 -20.7 13.6 98.2 85.7 45 48 A I S X< S- 0 0 6 -3,-1.4 3,-0.6 -4,-0.8 2,-0.3 -0.852 93.4-100.6-106.0 120.7 16.6 100.1 84.5 46 49 A P T 3 S- 0 0 59 0, 0.0 3,-0.3 0, 0.0 -2,-0.1 -0.599 95.5 -17.6 -74.7 130.6 19.3 101.5 86.8 47 50 A G T 3 S- 0 0 65 -2,-0.3 -5,-0.0 1,-0.2 3,-0.0 0.013 101.9 -89.3-144.7 108.1 18.7 104.4 87.1 48 51 A G S < S+ 0 0 21 -3,-0.6 2,-0.3 -6,-0.3 -1,-0.2 -0.317 77.0 97.2-147.4 72.1 16.9 105.2 85.0 49 52 A R - 0 0 133 -3,-0.3 0, 0.0 2,-0.1 0, 0.0 -0.954 54.4 -99.3-133.1 146.6 18.1 106.5 81.6 50 53 A L S S+ 0 0 10 -2,-0.3 -43,-0.2 16,-0.1 2,-0.1 -0.815 85.8 60.3-113.4 158.8 18.7 105.1 78.2 51 54 A P S S+ 0 0 12 0, 0.0 16,-0.5 0, 0.0 2,-0.3 0.505 72.5 161.2 -59.8 152.4 20.7 104.0 76.4 52 55 A A E -AC 6 66A 0 -46,-2.1 -46,-3.3 14,-0.1 2,-0.5 -0.992 28.5-150.3-141.8 146.4 21.7 101.1 78.7 53 56 A V E -AC 5 65A 2 12,-2.5 12,-2.5 -2,-0.3 2,-0.5 -0.984 7.1-158.6-118.8 125.6 23.5 97.9 78.1 54 57 A K E -AC 4 64A 55 -50,-2.5 -50,-2.1 -2,-0.5 2,-0.5 -0.921 7.3-164.1-101.2 121.4 22.8 94.8 80.3 55 58 A I E -AC 3 63A 22 8,-3.4 8,-2.9 -2,-0.5 2,-0.5 -0.947 6.7-176.2-109.4 120.1 25.5 92.2 80.3 56 59 A T E -AC 2 62A 30 -54,-2.6 -54,-3.2 -2,-0.5 6,-0.2 -0.978 12.9-149.7-114.4 125.7 24.6 88.8 81.6 57 60 A D > - 0 0 43 4,-2.1 3,-1.9 -2,-0.5 6,-0.0 -0.279 38.1 -88.9 -81.8-179.2 27.3 86.2 81.9 58 61 A N T 3 S+ 0 0 149 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.677 127.7 54.6 -67.9 -17.4 26.8 82.4 81.6 59 62 A H T 3 S- 0 0 159 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.258 121.9-103.7-101.7 12.1 26.1 82.2 85.3 60 63 A G < + 0 0 48 -3,-1.9 2,-0.2 1,-0.3 -2,-0.1 0.431 69.0 148.7 86.1 -0.1 23.3 84.8 85.2 61 64 A H - 0 0 120 1,-0.1 -4,-2.1 -5,-0.0 2,-0.5 -0.493 36.0-143.3 -71.9 136.6 25.3 87.7 86.7 62 65 A V E +C 56 0A 65 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.2 -0.866 19.6 179.5-111.3 127.1 24.2 91.1 85.5 63 66 A K E -C 55 0A 147 -8,-2.9 -8,-3.4 -2,-0.5 2,-0.4 -0.953 16.4-145.7-118.5 145.6 26.4 94.1 84.8 64 67 A W E -C 54 0A 80 -2,-0.4 2,-0.4 -10,-0.2 -10,-0.2 -0.897 10.1-167.9-114.3 145.3 25.2 97.5 83.5 65 68 A M E +C 53 0A 14 -12,-2.5 -12,-2.5 -2,-0.4 2,-0.3 -0.982 9.2 173.6-125.8 139.5 26.7 100.0 81.2 66 69 A V E +C 52 0A 42 -2,-0.4 -14,-0.1 -14,-0.2 -16,-0.1 -0.835 46.2 68.5-131.4 172.9 25.5 103.6 80.6 67 70 A E >> - 0 0 44 -16,-0.5 4,-2.2 -2,-0.3 3,-1.1 0.936 68.7-138.6 73.5 90.7 26.9 106.5 78.6 68 71 A S H 3> S+ 0 0 15 1,-0.3 4,-3.2 2,-0.2 5,-0.2 0.814 96.6 46.3 -52.3 -51.3 26.7 105.5 74.9 69 72 A L H 3> S+ 0 0 41 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.731 112.3 52.8 -71.1 -21.2 30.0 106.7 73.6 70 73 A A H <> S+ 0 0 1 -3,-1.1 4,-2.3 2,-0.2 -1,-0.2 0.883 112.1 45.4 -74.8 -42.2 31.8 105.2 76.6 71 74 A I H X S+ 0 0 0 -4,-2.2 4,-3.1 2,-0.2 5,-0.2 0.961 113.7 49.5 -61.5 -50.5 30.1 101.9 75.8 72 75 A A H X S+ 0 0 0 -4,-3.2 4,-3.1 1,-0.2 5,-0.2 0.917 111.8 48.9 -54.3 -48.9 30.9 102.2 72.1 73 76 A R H X S+ 0 0 18 -4,-1.9 4,-2.9 2,-0.2 -1,-0.2 0.894 112.1 48.5 -58.9 -44.8 34.5 103.0 72.9 74 77 A Y H X S+ 0 0 44 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.973 114.2 45.4 -57.0 -57.1 34.7 100.0 75.3 75 78 A M H X S+ 0 0 3 -4,-3.1 4,-1.3 1,-0.2 -2,-0.2 0.905 115.7 47.4 -53.3 -45.9 33.2 97.7 72.7 76 79 A A H <>S+ 0 0 0 -4,-3.1 5,-3.7 -5,-0.2 6,-0.4 0.898 111.2 50.0 -66.0 -43.8 35.5 99.1 70.0 77 80 A K H ><5S+ 0 0 74 -4,-2.9 3,-1.4 4,-0.2 -2,-0.2 0.923 109.4 51.5 -59.3 -47.5 38.6 98.8 72.1 78 81 A K H 3<5S+ 0 0 96 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.823 115.8 42.0 -58.0 -32.6 37.8 95.2 73.0 79 82 A H T 3<5S- 0 0 61 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 -0.071 119.7-105.5-112.6 31.0 37.4 94.4 69.2 80 83 A H T < 5S+ 0 0 162 -3,-1.4 -3,-0.2 1,-0.1 3,-0.2 0.785 83.5 124.3 54.1 43.6 40.4 96.4 68.1 81 84 A M < + 0 0 9 -5,-3.7 74,-2.3 -8,-0.2 75,-0.3 0.038 52.0 77.2-117.7 22.4 38.4 99.3 66.6 82 85 A M S S- 0 0 7 1,-0.4 10,-0.2 -6,-0.4 11,-0.2 0.173 113.4 -73.8-115.3 14.3 40.0 102.1 68.5 83 86 A G - 0 0 24 -3,-0.2 -1,-0.4 70,-0.2 3,-0.1 -0.094 32.2-115.9 103.5 153.4 43.2 102.3 66.4 84 87 A G S S+ 0 0 65 -3,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.549 94.5 28.5-103.5 -12.7 46.2 100.0 66.3 85 88 A T S > S- 0 0 86 -3,-0.1 4,-2.6 1,-0.0 3,-0.3 -0.923 91.4 -98.6-137.5 166.2 48.8 102.4 67.5 86 89 A E H > S+ 0 0 70 -2,-0.3 4,-1.6 1,-0.2 202,-0.1 0.838 123.9 48.6 -53.1 -38.4 48.8 105.4 69.8 87 90 A E H > S+ 0 0 61 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.829 109.4 51.0 -75.6 -32.8 48.7 107.8 66.8 88 91 A E H > S+ 0 0 60 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.911 107.8 54.9 -64.9 -43.0 45.8 105.9 65.1 89 92 A Y H X S+ 0 0 14 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.905 106.9 50.9 -52.9 -47.2 44.0 106.2 68.5 90 93 A Y H X S+ 0 0 4 -4,-1.6 4,-3.1 2,-0.2 -1,-0.2 0.929 110.0 47.8 -56.2 -48.2 44.5 109.9 68.3 91 94 A N H X S+ 0 0 47 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.877 111.3 51.9 -67.2 -34.7 43.1 110.2 64.8 92 95 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.952 113.7 43.1 -58.6 -52.4 40.1 108.0 65.9 93 96 A E H X S+ 0 0 2 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.862 111.5 55.1 -66.2 -36.4 39.4 110.3 68.9 94 97 A K H X S+ 0 0 22 -4,-3.1 4,-2.9 -5,-0.2 -1,-0.2 0.953 111.9 43.5 -59.0 -50.4 40.0 113.3 66.8 95 98 A L H X S+ 0 0 2 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.871 111.8 52.7 -64.7 -39.5 37.3 112.1 64.3 96 99 A I H X S+ 0 0 1 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.949 113.0 45.2 -58.0 -46.7 34.9 111.1 67.0 97 100 A G H X S+ 0 0 15 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.932 113.7 49.1 -65.1 -44.4 35.2 114.5 68.5 98 101 A Q H X S+ 0 0 11 -4,-2.9 4,-1.7 2,-0.2 -1,-0.2 0.917 112.3 48.0 -61.2 -41.3 34.8 116.2 65.2 99 102 A A H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.887 112.5 50.0 -64.1 -40.2 31.8 114.0 64.4 100 103 A E H X S+ 0 0 42 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.812 102.1 59.7 -71.6 -30.2 30.4 114.9 67.8 101 104 A D H X S+ 0 0 63 -4,-2.6 4,-1.0 2,-0.2 -1,-0.2 0.950 111.4 42.7 -56.8 -45.2 31.0 118.6 67.2 102 105 A L H >X S+ 0 0 1 -4,-1.7 4,-1.8 1,-0.2 3,-0.5 0.905 109.5 56.7 -65.2 -42.5 28.6 118.1 64.2 103 106 A E H 3X S+ 0 0 7 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.842 99.9 61.9 -53.9 -34.2 26.3 116.0 66.3 104 107 A H H 3X S+ 0 0 97 -4,-1.9 4,-0.7 2,-0.2 -1,-0.2 0.880 102.4 48.1 -64.2 -43.6 26.0 118.9 68.7 105 108 A E H X< S+ 0 0 6 -4,-1.0 3,-1.2 -3,-0.5 4,-0.4 0.928 110.7 52.7 -58.7 -46.4 24.5 121.2 66.1 106 109 A Y H >< S+ 0 0 27 -4,-1.8 3,-1.7 1,-0.3 4,-0.3 0.859 99.9 62.4 -58.7 -39.7 22.1 118.4 65.2 107 110 A Y H >< S+ 0 0 87 -4,-2.3 3,-1.3 1,-0.3 -1,-0.3 0.774 89.5 70.2 -58.8 -26.0 21.0 118.1 68.9 108 111 A K T << S+ 0 0 71 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.751 94.0 56.0 -63.0 -21.9 19.7 121.7 68.7 109 112 A T T < S+ 0 0 4 -3,-1.7 3,-0.4 -4,-0.4 -1,-0.2 0.551 84.6 111.0 -87.7 -10.2 16.8 120.5 66.5 110 113 A L S < S+ 0 0 63 -3,-1.3 -3,-0.0 -4,-0.3 0, 0.0 -0.417 80.6 4.9 -77.4 140.6 15.6 117.9 68.9 111 114 A M S S+ 0 0 180 1,-0.2 -1,-0.2 -2,-0.1 -4,-0.0 0.975 94.7 132.0 52.9 63.4 12.2 118.2 70.8 112 115 A K - 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0 0 56 -4,-2.1 3,-1.9 -5,-0.1 4,-0.3 -0.872 65.6-160.4-146.0 109.6 28.4 129.6 91.4 382 175 B K T 3 S+ 0 0 145 -2,-0.3 3,-0.2 1,-0.3 -1,-0.1 0.751 94.5 38.2 -69.8 -23.7 31.1 129.6 94.1 383 176 B E T > S+ 0 0 130 1,-0.1 3,-0.7 2,-0.1 -1,-0.3 0.065 79.1 111.0-109.0 20.6 28.9 127.9 96.7 384 177 B F T < S+ 0 0 28 -3,-1.9 -1,-0.1 1,-0.3 -2,-0.1 0.821 89.3 36.6 -66.6 -28.7 27.0 125.4 94.5 385 178 B L T > S+ 0 0 9 -4,-0.3 3,-1.8 -3,-0.2 -1,-0.3 0.385 84.0 128.1-101.8 -3.4 28.8 122.5 96.1 386 179 B T T < S- 0 0 91 -3,-0.7 3,-0.1 1,-0.3 -3,-0.1 -0.423 90.1 -4.3 -61.3 121.8 29.0 123.9 99.7 387 180 B G T 3 S+ 0 0 84 1,-0.2 -1,-0.3 -2,-0.2 2,-0.2 0.470 125.6 81.0 77.5 2.6 27.6 121.2 102.0 388 181 B K < + 0 0 115 -3,-1.8 -1,-0.2 1,-0.2 5,-0.2 -0.668 69.9 34.3-130.4 178.7 26.7 118.9 99.1 389 182 B Y >> + 0 0 24 -2,-0.2 3,-1.5 1,-0.1 4,-1.3 0.807 58.5 179.9 40.9 51.3 28.2 116.3 96.6 390 183 B P H 3> S+ 0 0 98 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.747 73.9 62.4 -51.8 -33.8 30.7 114.9 99.2 391 184 B E H 3> S+ 0 0 70 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.852 104.2 48.3 -61.3 -37.0 32.0 112.4 96.7 392 185 B I H <> S+ 0 0 1 -3,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.869 112.0 48.5 -73.8 -39.4 33.2 115.3 94.5 393 186 B H H X S+ 0 0 65 -4,-1.3 4,-1.8 -5,-0.2 -2,-0.2 0.919 114.9 45.7 -63.3 -48.1 34.9 117.1 97.4 394 187 B K H X S+ 0 0 104 -4,-2.8 4,-3.1 2,-0.2 5,-0.2 0.838 106.9 58.3 -65.5 -35.9 36.6 114.0 98.5 395 188 B H H X S+ 0 0 7 -4,-1.8 4,-2.8 2,-0.2 -1,-0.2 0.925 106.5 49.1 -62.3 -44.8 37.7 113.1 95.0 396 189 B R H X S+ 0 0 80 -4,-1.7 4,-2.2 2,-0.2 5,-0.2 0.924 112.9 47.2 -58.6 -46.4 39.5 116.4 94.7 397 190 B E H X S+ 0 0 117 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.929 114.3 46.6 -62.1 -46.3 41.2 115.8 98.1 398 191 B N H X S+ 0 0 29 -4,-3.1 4,-1.8 2,-0.2 -2,-0.2 0.859 110.4 54.5 -63.6 -38.7 42.1 112.2 97.1 399 192 B L H X S+ 0 0 0 -4,-2.8 4,-1.3 -5,-0.2 8,-0.2 0.960 111.1 42.6 -59.9 -52.6 43.5 113.3 93.7 400 193 B L H < S+ 0 0 54 -4,-2.2 7,-0.4 1,-0.2 -2,-0.2 0.856 114.9 51.0 -66.4 -35.2 45.9 115.9 95.1 401 194 B A H < S+ 0 0 84 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.807 113.0 47.1 -66.4 -32.3 47.0 113.5 97.9 402 195 B S H < S+ 0 0 57 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.688 115.7 45.4 -84.1 -19.1 47.6 110.9 95.2 403 196 B S X - 0 0 9 -4,-1.3 4,-2.9 1,-0.1 -1,-0.2 -0.815 54.4-177.1-136.4 95.3 49.5 113.1 92.8 404 197 B P H > S+ 0 0 101 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.826 90.1 57.0 -50.2 -40.8 52.2 115.5 94.2 405 198 B R H > S+ 0 0 141 2,-0.2 4,-2.3 1,-0.2 -172,-0.1 0.927 111.7 41.0 -63.2 -45.6 52.7 116.9 90.7 406 199 B L H > S+ 0 0 0 2,-0.2 4,-3.5 -3,-0.2 5,-0.4 0.910 113.1 53.7 -66.4 -45.9 49.0 117.9 90.5 407 200 B A H X S+ 0 0 26 -4,-2.9 4,-1.5 -7,-0.4 6,-0.3 0.965 112.9 44.7 -53.6 -50.2 49.0 119.1 94.1 408 201 B K H <>S+ 0 0 67 -4,-3.0 5,-2.7 -5,-0.2 4,-0.3 0.951 119.0 42.0 -57.3 -50.1 52.0 121.3 93.3 409 202 B Y H ><5S+ 0 0 77 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.940 115.5 45.9 -65.3 -50.8 50.5 122.5 89.9 410 203 B L H 3<5S+ 0 0 56 -4,-3.5 -1,-0.2 1,-0.3 -2,-0.2 0.648 116.4 45.3 -74.7 -19.0 46.9 123.1 91.0 411 204 B S T 3<5S- 0 0 72 -4,-1.5 -1,-0.3 -5,-0.4 -2,-0.2 0.327 107.6-125.1 -99.6 4.7 47.8 124.9 94.2 412 205 B D T < 5 + 0 0 149 -3,-1.1 -3,-0.2 -4,-0.3 -4,-0.1 0.878 45.5 173.0 58.9 41.8 50.4 127.0 92.3 413 206 B R < + 0 0 94 -5,-2.7 2,-2.0 -6,-0.3 -4,-0.1 0.707 7.2 177.1 -70.9 -30.9 53.0 125.8 94.9 414 207 B A + 0 0 81 -6,-0.2 2,-1.0 1,-0.1 -1,-0.2 -0.351 58.5 64.8 79.0 -74.5 56.4 127.2 93.5 415 208 B A - 0 0 87 -2,-2.0 -1,-0.1 2,-0.0 -2,-0.0 -0.421 67.7-174.3 -98.7 62.2 59.1 126.2 96.1 416 209 B T - 0 0 79 -2,-1.0 2,-0.1 1,-0.1 -2,-0.0 -0.282 24.1-123.1 -63.9 122.4 59.2 122.4 96.0 417 210 B P 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.406 360.0 360.0 -63.0 142.0 61.5 120.6 98.5 418 211 B F 0 0 256 -2,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.295 360.0 360.0 -57.3 360.0 64.2 118.3 97.0