==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 21-MAR-13 3W8S . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: NECATOR AMERICANUS; . AUTHOR O.A.ASOJO . 205 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11123.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 150 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 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 . 1 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 . 7 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 47.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 1 1 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 2 A V 0 0 110 0, 0.0 2,-0.4 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 120.5 -3.8 4.3 -18.2 2 3 A H - 0 0 135 26,-0.0 54,-2.8 2,-0.0 2,-0.4 -0.897 360.0-162.8-106.3 136.9 -6.8 2.6 -19.8 3 4 A Y E -A 55 0A 15 -2,-0.4 26,-2.6 24,-0.4 2,-0.4 -0.929 8.8-179.6-115.7 132.2 -9.5 0.6 -17.8 4 5 A K E -Ab 54 29A 71 50,-2.3 50,-3.0 -2,-0.4 2,-0.5 -0.998 7.2-166.0-126.6 132.1 -12.0 -1.9 -19.2 5 6 A L E -Ab 53 30A 0 24,-3.3 26,-2.8 -2,-0.4 2,-0.5 -0.977 6.0-163.7-118.4 124.9 -14.4 -3.6 -16.9 6 7 A T E +Ab 52 31A 16 46,-2.8 46,-1.9 -2,-0.5 2,-0.3 -0.917 26.8 132.7-111.5 128.1 -16.3 -6.7 -18.3 7 8 A Y E - b 0 32A 35 24,-2.1 26,-2.9 -2,-0.5 2,-0.1 -0.821 55.5 -85.0-146.3-175.2 -19.4 -8.0 -16.7 8 9 A F E - b 0 33A 65 -2,-0.3 2,-1.9 24,-0.3 26,-0.2 -0.346 63.6 -76.3 -83.6-178.8 -22.9 -9.2 -17.7 9 10 A D S S+ 0 0 99 24,-0.7 2,-0.3 23,-0.1 196,-0.3 -0.514 102.2 71.1 -82.7 80.9 -25.7 -6.7 -18.2 10 11 A G S S- 0 0 8 -2,-1.9 4,-0.1 1,-0.2 -2,-0.0 -0.969 84.9-108.7-173.9 176.2 -26.6 -6.1 -14.6 11 12 A R S >> S+ 0 0 30 -2,-0.3 3,-1.3 3,-0.1 4,-1.0 0.959 73.7 121.4 -83.3 -63.5 -25.3 -4.5 -11.4 12 13 A G G >4 S- 0 0 46 193,-2.6 3,-0.9 1,-0.2 4,-0.3 0.048 88.3 -16.0 47.2-136.6 -24.5 -7.8 -9.6 13 14 A A G 34 S+ 0 0 41 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.572 135.9 57.4 -80.5 -8.8 -20.9 -8.3 -8.5 14 15 A A G <> S+ 0 0 0 -3,-1.3 4,-1.7 1,-0.1 3,-0.3 0.587 79.6 89.1 -91.5 -17.6 -19.4 -5.4 -10.8 15 16 A E H S+ 0 0 6 -4,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.906 107.9 54.8 -65.7 -37.6 -19.2 -1.3 -6.6 17 18 A I H > S+ 0 0 0 -3,-0.3 4,-2.0 -4,-0.3 -1,-0.2 0.934 108.9 49.2 -57.3 -46.1 -16.2 -1.3 -9.0 18 19 A R H X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 -2,-0.2 0.908 109.6 51.9 -58.5 -42.2 -18.3 1.0 -11.3 19 20 A Q H X S+ 0 0 3 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.823 105.3 54.6 -68.4 -32.2 -19.2 3.3 -8.4 20 21 A I H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.943 110.0 46.6 -63.5 -44.3 -15.5 3.6 -7.4 21 22 A F H X>S+ 0 0 1 -4,-2.0 5,-2.4 2,-0.2 4,-0.9 0.925 111.7 53.8 -59.2 -44.3 -14.7 4.8 -11.0 22 23 A V H ><5S+ 0 0 36 -4,-2.7 3,-1.3 1,-0.2 -2,-0.2 0.957 110.2 44.7 -55.8 -51.4 -17.7 7.2 -10.7 23 24 A L H 3<5S+ 0 0 28 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.799 113.0 51.7 -62.9 -32.2 -16.4 8.7 -7.5 24 25 A A H 3<5S- 0 0 35 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.608 105.6-126.6 -79.3 -16.4 -12.9 9.0 -8.9 25 26 A G T <<5 + 0 0 72 -3,-1.3 2,-0.5 -4,-0.9 -3,-0.2 0.758 59.7 150.6 76.9 19.9 -14.1 10.8 -12.0 26 27 A Q < - 0 0 58 -5,-2.4 -1,-0.2 -6,-0.2 2,-0.2 -0.768 42.6-135.6-102.9 131.5 -12.2 8.1 -13.9 27 28 A E + 0 0 152 -2,-0.5 -24,-0.4 -3,-0.1 2,-0.3 -0.514 32.6 161.7 -81.9 147.2 -13.4 7.0 -17.4 28 29 A Y - 0 0 44 -2,-0.2 2,-0.7 -26,-0.1 -24,-0.2 -0.977 45.5-100.0-153.9 157.2 -13.5 3.3 -18.2 29 30 A E E -b 4 0A 110 -26,-2.6 -24,-3.3 -2,-0.3 2,-1.2 -0.785 30.2-153.8 -82.8 118.0 -15.1 1.0 -20.8 30 31 A D E -b 5 0A 48 -2,-0.7 2,-0.4 -26,-0.2 -24,-0.2 -0.763 18.1-169.0 -93.5 91.0 -18.2 -0.5 -19.1 31 32 A I E -b 6 0A 52 -26,-2.8 -24,-2.1 -2,-1.2 2,-0.5 -0.676 7.9-173.2 -92.7 128.8 -18.4 -3.7 -21.2 32 33 A R E -b 7 0A 47 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.3 -0.960 9.6-155.3-128.9 107.4 -21.6 -5.7 -20.6 33 34 A L E -b 8 0A 16 -26,-2.9 -24,-0.7 -2,-0.5 2,-0.1 -0.664 14.0-125.4 -89.7 145.1 -21.8 -9.1 -22.4 34 35 A S > - 0 0 55 -2,-0.3 4,-1.0 -26,-0.2 3,-0.2 -0.402 24.5-111.8 -79.7 160.9 -25.0 -10.8 -23.4 35 36 A H T >4 S+ 0 0 156 1,-0.2 3,-0.7 2,-0.2 -1,-0.1 0.912 115.6 55.0 -56.4 -37.8 -25.8 -14.3 -22.2 36 37 A D T 34 S+ 0 0 138 1,-0.3 -1,-0.2 2,-0.1 4,-0.2 0.848 110.3 41.5 -74.2 -34.1 -25.5 -15.5 -25.9 37 38 A E T >> S+ 0 0 73 -3,-0.2 3,-1.1 1,-0.1 4,-0.8 0.593 90.0 92.6 -84.4 -10.6 -22.1 -14.3 -26.5 38 39 A W H XX S+ 0 0 38 -4,-1.0 4,-2.1 -3,-0.7 3,-1.5 0.891 79.4 56.7 -52.2 -45.5 -20.6 -15.3 -23.1 39 40 A P H 34 S+ 0 0 94 0, 0.0 4,-0.4 0, 0.0 -1,-0.3 0.794 102.4 58.0 -64.1 -26.6 -19.3 -18.8 -24.2 40 41 A K H <4 S+ 0 0 146 -3,-1.1 -2,-0.2 -4,-0.2 -3,-0.1 0.834 118.3 28.9 -68.3 -26.1 -17.3 -17.1 -26.9 41 42 A Y H X< S+ 0 0 69 -3,-1.5 3,-2.4 -4,-0.8 4,-0.5 0.575 90.5 94.3-110.1 -16.2 -15.4 -14.9 -24.3 42 43 A K G >< S+ 0 0 89 -4,-2.1 3,-1.9 1,-0.3 6,-0.3 0.880 81.7 62.1 -46.1 -40.2 -15.4 -17.0 -21.2 43 44 A N G 3 S+ 0 0 126 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.701 94.1 61.0 -61.4 -26.6 -12.0 -18.4 -22.2 44 45 A E G < S+ 0 0 79 -3,-2.4 -1,-0.3 4,-0.1 -2,-0.2 0.632 86.8 92.1 -78.2 -7.9 -10.3 -14.9 -22.0 45 46 A M S X S- 0 0 14 -3,-1.9 3,-2.0 -4,-0.5 5,-0.1 -0.695 81.5-127.4 -92.2 136.6 -11.1 -14.6 -18.3 46 47 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 6,-0.0 0.802 109.4 20.2 -48.8 -42.0 -8.5 -15.7 -15.8 47 48 A F T 3 S- 0 0 142 2,-0.3 3,-0.1 -5,-0.0 -4,-0.1 0.097 113.0-103.6-116.9 29.0 -11.0 -17.9 -13.9 48 49 A G S < S+ 0 0 15 -3,-2.0 2,-0.3 -6,-0.3 -5,-0.1 0.699 92.7 94.2 64.0 21.8 -13.6 -18.4 -16.7 49 50 A Q - 0 0 129 2,-0.1 -2,-0.3 -7,-0.1 -1,-0.2 -0.880 66.4 -77.3-141.1 172.5 -15.9 -15.8 -14.8 50 51 A L S S+ 0 0 25 -2,-0.3 -43,-0.1 -3,-0.1 2,-0.1 -0.895 82.1 53.4-124.2 154.1 -16.9 -12.1 -14.5 51 52 A P + 0 0 6 0, 0.0 11,-0.8 0, 0.0 2,-0.4 0.385 62.3 170.1 -83.2 159.7 -16.2 -9.4 -13.5 52 53 A V E -AC 6 61A 2 -46,-1.9 -46,-2.8 9,-0.2 2,-0.4 -1.000 19.3-153.1-131.7 134.5 -12.8 -8.9 -15.1 53 54 A L E -AC 5 60A 0 7,-3.5 7,-2.9 -2,-0.4 2,-0.5 -0.877 3.8-156.7-102.6 137.4 -10.9 -5.6 -15.1 54 55 A E E -AC 4 59A 36 -50,-3.0 -50,-2.3 -2,-0.4 2,-0.6 -0.965 7.2-169.6-112.5 124.4 -8.3 -5.0 -17.9 55 56 A V E > S-AC 3 58A 12 3,-2.6 3,-2.3 -2,-0.5 -52,-0.2 -0.969 76.9 -28.6-119.9 109.3 -5.7 -2.3 -16.9 56 57 A D T 3 S- 0 0 83 -54,-2.8 -1,-0.2 -2,-0.6 -53,-0.1 0.907 129.4 -45.4 40.2 52.1 -3.6 -1.3 -19.9 57 58 A G T 3 S+ 0 0 52 -55,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.321 113.7 120.0 84.0 -7.9 -4.2 -4.7 -21.4 58 59 A K E < -C 55 0A 147 -3,-2.3 -3,-2.6 2,-0.0 2,-0.4 -0.800 58.0-133.9 -94.9 129.8 -3.5 -6.7 -18.2 59 60 A K E -C 54 0A 89 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.661 22.7-179.6 -90.2 138.5 -6.4 -8.9 -16.9 60 61 A L E -C 53 0A 56 -7,-2.9 -7,-3.5 -2,-0.4 2,-0.2 -0.997 8.1-169.6-133.8 124.6 -7.4 -9.0 -13.2 61 62 A A E +C 52 0A 10 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.486 44.0 71.9-100.7 174.0 -10.3 -11.2 -12.0 62 63 A Q >> - 0 0 89 -11,-0.8 4,-2.3 -2,-0.2 3,-0.5 0.884 68.3-125.8 86.0 106.7 -12.3 -11.5 -8.7 63 64 A S H 3> S+ 0 0 14 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.811 107.7 45.2 -56.5 -38.8 -14.7 -8.6 -7.9 64 65 A F H 3> S+ 0 0 19 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.894 111.8 51.0 -75.4 -31.8 -13.2 -7.9 -4.5 65 66 A A H <> S+ 0 0 38 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.903 114.7 45.3 -64.8 -41.5 -9.6 -8.0 -5.6 66 67 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.919 112.0 50.4 -64.2 -47.9 -10.6 -5.5 -8.5 67 68 A A H X S+ 0 0 0 -4,-2.7 4,-3.2 -5,-0.2 5,-0.2 0.940 113.4 46.9 -59.3 -45.0 -12.6 -3.2 -6.2 68 69 A R H X S+ 0 0 55 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.920 111.0 51.0 -61.1 -47.7 -9.6 -3.1 -3.8 69 70 A F H X S+ 0 0 65 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.936 116.6 40.0 -53.4 -51.8 -7.2 -2.4 -6.6 70 71 A V H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.904 114.2 53.3 -67.1 -45.3 -9.3 0.5 -8.0 71 72 A A H X>S+ 0 0 0 -4,-3.2 5,-2.7 -5,-0.3 4,-0.9 0.883 108.8 49.7 -58.2 -37.9 -10.1 1.8 -4.5 72 73 A K H <5S+ 0 0 89 -4,-2.4 3,-0.4 -5,-0.2 -1,-0.2 0.898 110.1 51.0 -71.9 -36.7 -6.4 1.9 -3.6 73 74 A K H <5S+ 0 0 124 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.892 119.6 36.3 -62.4 -36.9 -5.6 3.8 -6.9 74 75 A F H <5S- 0 0 56 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.378 116.1-103.4-107.7 4.2 -8.3 6.4 -6.1 75 76 A G T <5S+ 0 0 36 -4,-0.9 3,-0.2 -3,-0.4 -3,-0.2 0.717 88.9 109.3 88.2 23.7 -8.1 6.8 -2.4 76 77 A F < + 0 0 38 -5,-2.7 78,-2.4 -6,-0.2 79,-0.3 0.156 53.9 83.2-114.6 18.7 -11.2 4.8 -1.2 77 78 A A S S- 0 0 2 -6,-0.6 10,-0.2 1,-0.4 11,-0.2 0.408 109.0 -71.1-101.2 -3.6 -9.5 1.7 0.4 78 79 A G - 0 0 11 74,-0.2 -1,-0.4 -3,-0.2 6,-0.1 -0.205 40.9-104.4 116.5 152.0 -8.9 3.3 3.8 79 80 A K S S+ 0 0 135 -2,-0.1 -1,-0.1 -3,-0.1 3,-0.0 0.446 95.0 18.4 -96.3 -2.9 -6.4 6.0 5.0 80 81 A C S > S- 0 0 60 -3,-0.1 4,-2.2 1,-0.0 5,-0.2 -0.944 90.7 -92.1-156.5 165.8 -3.6 4.0 6.8 81 82 A P H > S+ 0 0 114 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.838 122.5 47.8 -58.0 -37.2 -2.6 0.2 6.8 82 83 A F H > S+ 0 0 146 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.939 111.2 49.7 -71.8 -40.7 -4.8 -0.8 9.7 83 84 A E H > S+ 0 0 36 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.838 107.2 55.9 -64.7 -36.9 -7.9 0.9 8.4 84 85 A E H X S+ 0 0 56 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.894 107.7 49.0 -58.3 -45.0 -7.3 -0.8 5.0 85 86 A A H X S+ 0 0 49 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.902 110.1 50.9 -62.8 -41.5 -7.4 -4.1 6.8 86 87 A L H X S+ 0 0 51 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.938 109.6 50.4 -61.1 -42.3 -10.6 -3.1 8.7 87 88 A V H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.959 111.8 48.2 -59.2 -48.3 -12.2 -2.2 5.3 88 89 A D H X S+ 0 0 38 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.890 109.0 53.0 -58.0 -40.6 -11.1 -5.6 4.0 89 90 A S H X S+ 0 0 59 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.911 109.6 49.7 -66.3 -38.3 -12.5 -7.5 7.0 90 91 A I H X S+ 0 0 4 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.928 111.4 46.7 -68.1 -42.7 -15.9 -5.8 6.5 91 92 A T H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.881 111.3 52.9 -67.7 -32.2 -16.0 -6.7 2.8 92 93 A D H X S+ 0 0 84 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.904 109.4 48.8 -67.4 -40.0 -15.1 -10.2 3.6 93 94 A Q H X S+ 0 0 71 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.863 108.8 53.4 -62.1 -39.7 -17.9 -10.4 6.2 94 95 A Y H X S+ 0 0 31 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.911 106.3 53.0 -61.2 -41.9 -20.3 -9.0 3.5 95 96 A K H X S+ 0 0 64 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.920 108.7 49.6 -61.0 -42.4 -19.2 -11.8 1.2 96 97 A D H X S+ 0 0 92 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.883 110.3 50.2 -58.6 -41.7 -20.0 -14.3 4.0 97 98 A F H X S+ 0 0 3 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.940 111.0 49.7 -65.0 -46.6 -23.5 -12.7 4.4 98 99 A I H < S+ 0 0 44 -4,-2.9 4,-0.2 1,-0.2 -2,-0.2 0.923 111.6 48.4 -57.5 -45.2 -24.0 -12.9 0.6 99 100 A N H >< S+ 0 0 106 -4,-2.5 3,-1.0 1,-0.2 -1,-0.2 0.874 108.8 55.0 -61.4 -35.6 -23.0 -16.6 0.6 100 101 A E H 3< S+ 0 0 80 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.879 109.0 45.6 -70.7 -35.7 -25.4 -17.2 3.6 101 102 A I T >X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 3,-0.6 0.314 78.1 113.3 -91.0 10.2 -28.4 -15.8 1.7 102 103 A R H <> S+ 0 0 138 -3,-1.0 4,-2.8 1,-0.2 5,-0.2 0.880 72.6 55.4 -43.2 -51.5 -27.7 -17.7 -1.5 103 104 A P H 3> S+ 0 0 63 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.873 112.9 43.7 -56.5 -38.3 -30.8 -19.9 -1.1 104 105 A F H <> S+ 0 0 14 -3,-0.6 4,-2.8 -4,-0.2 3,-0.2 0.921 113.8 49.5 -68.7 -47.4 -32.9 -16.8 -1.0 105 106 A L H X S+ 0 0 32 -4,-2.9 4,-1.9 1,-0.2 6,-0.3 0.871 105.4 56.9 -66.5 -34.6 -31.1 -15.1 -3.8 106 107 A R H <>S+ 0 0 90 -4,-2.8 5,-1.9 -5,-0.2 6,-1.0 0.876 114.1 39.3 -61.1 -39.6 -31.3 -18.1 -6.2 107 108 A V H ><5S+ 0 0 23 -4,-1.1 3,-2.1 -5,-0.2 -2,-0.2 0.950 114.0 52.8 -75.1 -48.3 -35.2 -18.1 -5.9 108 109 A A H 3<5S+ 0 0 32 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.818 112.4 48.0 -58.2 -28.9 -35.5 -14.2 -5.9 109 110 A M T 3<5S- 0 0 62 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.392 115.0-115.0 -95.6 3.2 -33.4 -14.2 -9.1 110 111 A G T < 5S+ 0 0 62 -3,-2.1 -3,-0.2 2,-0.2 -2,-0.1 0.587 84.1 117.7 80.5 7.1 -35.4 -17.0 -10.9 111 112 A F S - 0 0 93 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 -0.788 43.0-169.8 -95.4 102.2 -41.0 -20.3 -1.5 116 117 A L H > S+ 0 0 81 -2,-0.9 4,-2.4 1,-0.2 -1,-0.2 0.906 83.5 47.6 -63.6 -46.6 -39.9 -16.7 -1.7 117 118 A E H > S+ 0 0 140 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.894 112.9 49.2 -62.7 -39.9 -41.7 -15.4 1.3 118 119 A K H > S+ 0 0 99 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.917 111.7 48.9 -64.5 -46.6 -40.5 -18.3 3.5 119 120 A L H X>S+ 0 0 32 -4,-2.6 4,-2.5 1,-0.2 5,-2.3 0.882 111.1 51.2 -59.0 -39.7 -36.8 -17.8 2.3 120 121 A S H <>S+ 0 0 19 -4,-2.4 5,-2.9 -5,-0.2 -2,-0.2 0.943 115.5 40.7 -60.0 -49.4 -37.2 -14.1 3.1 121 122 A N H <5S+ 0 0 93 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.863 128.3 30.1 -69.3 -38.9 -38.5 -14.8 6.6 122 123 A E H <5S+ 0 0 116 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.732 133.8 17.6 -99.4 -28.3 -36.1 -17.7 7.4 123 124 A V T X5S+ 0 0 35 -4,-2.5 4,-1.9 -5,-0.3 -3,-0.2 0.773 123.1 40.3-112.0 -57.0 -32.9 -17.0 5.5 124 125 A F H > S+ 0 0 53 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.886 114.5 47.4 -60.3 -41.6 -32.2 -13.4 10.0 127 128 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.922 112.1 48.6 -63.0 -43.1 -28.9 -13.3 8.0 128 129 A R H X S+ 0 0 19 -4,-2.8 4,-3.7 1,-0.2 5,-0.4 0.856 107.4 59.6 -66.3 -36.5 -29.3 -9.4 7.5 129 130 A E H X S+ 0 0 116 -4,-2.4 4,-1.5 -5,-0.3 -1,-0.2 0.931 109.4 39.7 -59.3 -46.3 -30.1 -9.1 11.3 130 131 A K H X S+ 0 0 105 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.938 119.5 46.2 -67.8 -45.4 -26.7 -10.6 12.2 131 132 A F H X S+ 0 0 4 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.957 113.9 47.4 -64.3 -48.3 -24.8 -8.7 9.4 132 133 A F H X S+ 0 0 1 -4,-3.7 4,-2.6 1,-0.2 -1,-0.2 0.839 108.5 57.1 -61.7 -32.1 -26.5 -5.3 10.2 133 134 A G H X S+ 0 0 23 -4,-1.5 4,-1.7 -5,-0.4 -1,-0.2 0.950 109.6 43.6 -67.1 -43.8 -25.8 -5.8 13.9 134 135 A F H X S+ 0 0 101 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.903 114.6 49.6 -64.6 -42.0 -22.1 -6.1 13.3 135 136 A M H X S+ 0 0 2 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.890 107.8 55.0 -63.6 -41.4 -22.1 -3.2 10.8 136 137 A T H X S+ 0 0 8 -4,-2.6 4,-2.7 -5,-0.2 -1,-0.2 0.874 101.7 56.7 -59.2 -36.4 -24.0 -1.1 13.4 137 138 A N H X S+ 0 0 78 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.906 107.9 49.6 -61.1 -40.1 -21.2 -1.8 16.0 138 139 A F H X S+ 0 0 50 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.948 110.9 48.3 -61.2 -43.3 -18.7 -0.3 13.5 139 140 A L H X S+ 0 0 17 -4,-2.1 4,-1.6 1,-0.2 6,-0.4 0.879 109.3 53.0 -68.5 -36.3 -21.0 2.8 13.0 140 141 A K H < S+ 0 0 122 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.852 114.6 43.4 -60.0 -37.7 -21.4 3.3 16.8 141 142 A E H < S+ 0 0 135 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.826 111.3 53.0 -77.0 -34.2 -17.5 3.2 17.1 142 143 A S H < S- 0 0 26 -4,-2.2 -2,-0.2 -5,-0.1 -3,-0.1 0.903 70.2-171.9 -71.5 -42.7 -16.7 5.5 14.1 143 144 A K < + 0 0 174 -4,-1.6 -1,-0.1 -5,-0.2 -3,-0.1 0.751 66.9 89.4 43.3 31.8 -18.9 8.4 15.0 144 145 A S S S- 0 0 29 2,-0.4 -1,-0.1 5,-0.2 3,-0.1 0.286 106.2-111.4-112.0 -4.4 -18.2 10.0 11.5 145 146 A G S S+ 0 0 32 -6,-0.4 2,-0.3 1,-0.3 41,-0.1 0.321 89.3 103.0 81.1 -6.5 -21.2 8.2 10.0 146 147 A Y S S- 0 0 48 3,-0.4 -2,-0.4 -7,-0.1 -1,-0.3 -0.732 80.2-120.3-104.3 159.2 -18.8 5.9 7.9 147 148 A L S S+ 0 0 3 -2,-0.3 2,-0.4 1,-0.2 -5,-0.1 0.896 97.4 21.7 -67.0 -40.7 -17.9 2.3 8.7 148 149 A V S > S- 0 0 6 3,-0.3 3,-0.6 -4,-0.0 -1,-0.2 -0.984 118.3 -28.7-134.3 126.1 -14.1 3.0 9.0 149 150 A G T 3 S- 0 0 23 -2,-0.4 -3,-0.4 1,-0.2 -5,-0.2 -0.236 96.9 -51.5 70.5-156.9 -12.3 6.3 9.7 150 151 A D T 3 S+ 0 0 133 -5,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.457 110.8 45.8-106.4 -1.2 -13.6 9.7 8.8 151 152 A S S < S- 0 0 41 -3,-0.6 -3,-0.3 1,-0.0 -72,-0.1 -0.862 90.7 -69.3-141.9 174.7 -14.4 9.2 5.2 152 153 A L + 0 0 15 -2,-0.3 2,-0.3 -6,-0.1 -74,-0.2 -0.329 45.6 174.6 -60.7 134.2 -16.0 7.0 2.5 153 154 A T >> - 0 0 2 -76,-0.1 4,-1.5 -4,-0.1 3,-0.8 -0.865 48.6 -99.2-129.8 171.2 -14.4 3.7 1.7 154 155 A F H 3> S+ 0 0 0 -78,-2.4 4,-2.1 -2,-0.3 5,-0.2 0.744 120.8 66.8 -67.4 -17.5 -15.6 0.9 -0.6 155 156 A A H 3> S+ 0 0 1 -79,-0.3 4,-1.9 2,-0.2 -1,-0.3 0.937 101.2 49.2 -60.8 -42.2 -16.8 -1.0 2.5 156 157 A D H <> S+ 0 0 0 -3,-0.8 4,-2.7 1,-0.2 5,-0.3 0.913 109.1 54.0 -58.8 -40.2 -19.4 1.9 2.8 157 158 A L H X S+ 0 0 1 -4,-1.5 4,-2.0 1,-0.2 5,-0.3 0.926 107.3 47.7 -66.8 -46.0 -20.3 1.5 -0.8 158 159 A Y H X S+ 0 0 12 -4,-2.1 4,-2.0 2,-0.2 5,-0.3 0.920 115.6 46.0 -57.8 -44.8 -21.1 -2.4 -0.6 159 160 A L H X S+ 0 0 3 -4,-1.9 4,-3.1 -5,-0.2 5,-0.2 0.972 114.2 45.2 -68.4 -49.9 -23.3 -1.9 2.5 160 161 A A H X S+ 0 0 2 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.870 114.6 48.6 -61.2 -40.7 -25.3 1.1 1.2 161 162 A E H X S+ 0 0 17 -4,-2.0 4,-2.7 -5,-0.3 5,-0.3 0.950 115.1 43.3 -66.7 -46.3 -25.9 -0.4 -2.2 162 163 A C H X S+ 0 0 7 -4,-2.0 4,-2.5 -5,-0.3 5,-0.3 0.957 116.6 46.7 -67.9 -45.1 -27.0 -3.8 -0.8 163 164 A A H X S+ 0 0 0 -4,-3.1 4,-2.0 -5,-0.3 -2,-0.2 0.964 116.0 46.1 -60.5 -46.7 -29.2 -2.2 1.9 164 165 A S H X S+ 0 0 20 -4,-2.8 4,-0.5 -5,-0.2 -2,-0.2 0.904 115.8 45.2 -66.3 -38.7 -30.8 0.3 -0.6 165 166 A E H >X S+ 0 0 28 -4,-2.7 3,-1.3 -5,-0.2 4,-0.5 0.926 112.6 47.6 -71.6 -48.2 -31.4 -2.3 -3.2 166 167 A F H >X S+ 0 0 42 -4,-2.5 4,-2.3 -5,-0.3 3,-0.7 0.831 102.6 67.9 -59.3 -29.4 -32.9 -5.0 -0.9 167 168 A A H 3< S+ 0 0 27 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.766 84.4 73.3 -62.3 -23.6 -35.1 -2.2 0.5 168 169 A K H << S+ 0 0 138 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.915 118.6 10.7 -62.5 -44.2 -37.0 -2.0 -2.8 169 170 A K H << S+ 0 0 179 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.580 122.9 65.5-109.1 -12.9 -38.9 -5.3 -2.3 170 171 A T >< - 0 0 13 -4,-2.3 3,-1.9 -5,-0.2 -1,-0.2 -0.797 64.6-178.6-108.3 88.4 -38.1 -6.0 1.4 171 172 A P T 3 S+ 0 0 112 0, 0.0 3,-0.4 0, 0.0 -1,-0.2 0.749 76.4 50.9 -64.5 -26.2 -39.9 -3.1 3.1 172 173 A T T > S+ 0 0 58 1,-0.2 3,-1.9 2,-0.1 -5,-0.1 0.301 73.1 113.2 -94.3 12.6 -38.9 -4.0 6.6 173 174 A I T < S+ 0 0 1 -3,-1.9 -1,-0.2 1,-0.3 -6,-0.1 0.864 82.1 42.1 -61.8 -33.6 -35.2 -4.3 5.9 174 175 A F T > S+ 0 0 34 -3,-0.4 3,-2.6 -7,-0.1 -1,-0.3 0.511 81.2 127.7 -85.4 -2.8 -34.3 -1.2 8.1 175 176 A D T < S+ 0 0 104 -3,-1.9 -3,-0.0 1,-0.3 0, 0.0 -0.380 85.5 6.5 -61.1 121.7 -36.7 -2.1 10.9 176 177 A G T 3 S+ 0 0 70 -2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.365 116.4 85.5 84.3 0.8 -34.6 -2.0 14.1 177 178 A F <> + 0 0 28 -3,-2.6 4,-2.0 1,-0.1 5,-0.1 -0.536 39.8 154.8-130.5 70.9 -31.5 -0.7 12.3 178 179 A P H > S+ 0 0 85 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.827 75.6 56.4 -71.5 -31.0 -31.8 3.1 12.2 179 180 A E H > S+ 0 0 73 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.883 106.2 51.0 -61.6 -42.2 -28.0 3.6 11.9 180 181 A I H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.924 110.8 48.5 -61.2 -43.0 -27.9 1.3 8.8 181 182 A K H X S+ 0 0 95 -4,-2.0 4,-2.1 -7,-0.2 -2,-0.2 0.949 111.4 49.0 -63.0 -49.5 -30.7 3.4 7.2 182 183 A A H X S+ 0 0 54 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.839 110.6 51.9 -56.7 -36.5 -28.9 6.7 8.0 183 184 A H H X S+ 0 0 5 -4,-2.0 4,-3.2 2,-0.2 5,-0.2 0.940 109.1 48.7 -66.7 -43.7 -25.7 5.3 6.5 184 185 A A H X S+ 0 0 4 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.893 114.3 46.8 -64.6 -42.0 -27.3 4.2 3.2 185 186 A E H X S+ 0 0 113 -4,-2.1 4,-1.0 -5,-0.2 -1,-0.2 0.917 113.3 49.0 -65.2 -42.8 -29.0 7.7 3.0 186 187 A K H >< S+ 0 0 84 -4,-2.6 3,-0.7 -5,-0.2 4,-0.5 0.943 113.4 45.4 -62.1 -46.2 -25.7 9.4 3.8 187 188 A V H >< S+ 0 0 2 -4,-3.2 3,-1.4 1,-0.2 -2,-0.2 0.932 113.9 49.0 -65.3 -45.9 -23.7 7.4 1.2 188 189 A R H 3< S+ 0 0 51 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.588 98.3 66.7 -72.5 -7.5 -26.4 7.8 -1.5 189 190 A S T << S+ 0 0 75 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.609 70.2 117.1 -87.7 -7.9 -26.6 11.6 -1.0 190 191 A N S <> S- 0 0 49 -3,-1.4 4,-2.6 -4,-0.5 5,-0.2 -0.394 71.0-137.0 -51.7 120.6 -23.0 11.7 -2.3 191 192 A P H > S+ 0 0 103 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.889 99.1 50.5 -61.2 -40.1 -23.7 13.8 -5.5 192 193 A A H > S+ 0 0 40 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.921 116.2 42.3 -59.7 -46.7 -21.5 11.7 -7.9 193 194 A L H > S+ 0 0 2 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.888 110.1 56.1 -65.3 -41.7 -23.2 8.4 -6.7 194 195 A K H X S+ 0 0 106 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.917 109.5 46.0 -58.3 -42.5 -26.6 9.9 -6.7 195 196 A K H X S+ 0 0 142 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.893 112.0 51.5 -69.0 -36.5 -26.2 10.9 -10.4 196 197 A W H X S+ 0 0 39 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.960 106.5 53.6 -66.3 -44.6 -24.8 7.5 -11.3 197 198 A I H < S+ 0 0 39 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.897 113.6 43.8 -55.9 -38.7 -27.7 5.7 -9.7 198 199 A E H < S+ 0 0 126 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.886 121.6 38.7 -69.8 -35.4 -30.1 7.9 -11.8 199 200 A T H < S+ 0 0 90 -4,-2.3 -2,-0.2 -5,-0.1 -3,-0.2 0.710 89.8 102.2 -93.4 -24.0 -28.1 7.5 -15.0 200 201 A R S < S- 0 0 21 -4,-2.9 -4,-0.0 -5,-0.2 3,-0.0 -0.168 87.6 -80.8 -61.5 160.4 -26.9 3.8 -14.9 201 202 A P - 0 0 54 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.302 45.8-121.7 -61.8 143.6 -28.7 1.2 -17.1 202 203 A E + 0 0 197 -3,-0.1 2,-0.3 -192,-0.0 3,-0.1 -0.803 45.4 165.2 -96.0 110.2 -31.8 -0.0 -15.4 203 204 A T - 0 0 30 -2,-0.8 -193,-0.1 1,-0.1 -192,-0.0 -0.928 47.0-122.8-127.8 159.9 -31.5 -3.8 -14.8 204 205 A K 0 0 147 -2,-0.3 -1,-0.1 1,-0.2 -194,-0.1 0.916 360.0 360.0 -70.0 -38.9 -33.4 -6.4 -12.7 205 206 A F 0 0 77 -196,-0.3 -193,-2.6 -3,-0.1 -1,-0.2 0.509 360.0 360.0-126.5 360.0 -30.2 -7.5 -11.0