==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-JAN-13 4ISD . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA GLUMAE; . AUTHOR M.W.VETTING,R.TORO,R.BHOSLE,N.F.AL OBAIDI,L.L.MORISCO,S.R.WA . 922 16 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42812.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 594 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 3.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 6.1 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 . 10 1.1 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 . 34 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 374 40.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 0.8 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 0 0 0 0 1 4 15 2 3 2 0 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 5 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 . 3 0 0 10 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 5 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 S 0 0 171 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 123.3 -16.6 10.6 11.8 2 3 A Q - 0 0 67 1,-0.1 3,-0.1 3,-0.0 28,-0.0 -0.089 360.0 -88.1 -58.8 156.3 -18.2 7.2 12.7 3 4 A K - 0 0 110 1,-0.1 -1,-0.1 55,-0.0 57,-0.0 -0.363 54.3 -94.8 -62.0 143.8 -17.0 5.2 15.7 4 5 A P - 0 0 88 0, 0.0 55,-2.7 0, 0.0 2,-0.4 -0.309 43.7-158.6 -58.9 144.9 -14.1 2.8 14.9 5 6 A I E -A 58 0A 7 53,-0.2 28,-2.4 -3,-0.1 2,-0.4 -0.994 11.6-174.9-134.3 134.5 -15.1 -0.7 14.0 6 7 A T E -Ab 57 33A 16 51,-2.3 51,-2.5 -2,-0.4 2,-0.4 -0.977 8.7-156.3-127.9 144.6 -13.1 -4.0 14.2 7 8 A L E -Ab 56 34A 0 26,-2.1 28,-3.1 -2,-0.4 2,-0.5 -0.984 4.3-154.0-124.6 128.8 -14.2 -7.5 13.1 8 9 A Y E +Ab 55 35A 26 47,-2.4 47,-1.1 -2,-0.4 2,-0.3 -0.885 26.6 163.9 -99.5 125.8 -12.7 -10.7 14.4 9 10 A V E - b 0 36A 0 26,-1.9 28,-2.7 -2,-0.5 2,-0.2 -0.860 45.7 -81.5-134.4 167.7 -12.9 -13.6 12.0 10 11 A G E > - b 0 37A 16 -2,-0.3 3,-2.0 26,-0.2 28,-0.2 -0.509 41.5-121.2 -68.7 143.8 -11.3 -17.1 11.6 11 12 A A T 3 S+ 0 0 34 26,-2.4 27,-0.1 1,-0.3 -1,-0.1 0.678 111.6 56.6 -62.2 -17.5 -7.8 -16.8 9.9 12 13 A D T 3 S- 0 0 117 25,-0.3 -1,-0.3 27,-0.0 26,-0.1 0.437 98.3-135.2 -94.1 -3.6 -9.1 -19.1 7.2 13 14 A Y S < S+ 0 0 21 -3,-2.0 -2,-0.1 1,-0.1 173,-0.1 0.765 70.8 120.5 54.8 27.6 -12.1 -16.9 6.2 14 15 A V + 0 0 102 172,-0.1 -1,-0.1 4,-0.0 5,-0.1 0.903 31.7 109.7 -88.1 -45.6 -14.1 -20.2 6.1 15 16 A S > - 0 0 31 1,-0.2 4,-1.7 2,-0.1 5,-0.1 0.052 56.8-151.4 -38.1 126.1 -16.9 -19.4 8.8 16 17 A A H > S+ 0 0 36 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.705 99.9 50.2 -68.2 -20.3 -20.4 -18.9 7.3 17 18 A F H > S+ 0 0 70 2,-0.2 4,-1.6 36,-0.1 -1,-0.2 0.805 104.3 53.4 -94.1 -32.6 -21.0 -16.7 10.3 18 19 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 3,-0.3 0.947 109.7 51.5 -59.6 -48.2 -18.0 -14.5 10.0 19 20 A M H X S+ 0 0 5 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.868 104.6 57.7 -58.4 -38.0 -19.0 -13.9 6.4 20 21 A S H X S+ 0 0 0 -4,-0.9 4,-1.6 2,-0.2 -1,-0.2 0.909 108.8 43.1 -59.7 -46.2 -22.5 -13.0 7.6 21 22 A A H X S+ 0 0 0 -4,-1.6 4,-2.0 -3,-0.3 -1,-0.2 0.907 112.2 53.8 -68.7 -42.8 -21.3 -10.2 9.9 22 23 A F H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.885 106.9 53.3 -55.4 -40.1 -18.9 -9.0 7.3 23 24 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.2 -1,-0.2 0.891 105.2 53.6 -68.8 -35.1 -21.8 -8.8 4.8 24 25 A V H X S+ 0 0 0 -4,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.951 110.3 46.2 -61.6 -49.7 -23.8 -6.6 7.2 25 26 A L H X>S+ 0 0 0 -4,-2.0 5,-2.0 1,-0.2 4,-0.6 0.925 114.5 48.2 -58.1 -46.7 -21.0 -4.0 7.6 26 27 A K H ><5S+ 0 0 71 -4,-2.2 3,-1.1 1,-0.2 -1,-0.2 0.903 106.8 54.8 -66.4 -41.1 -20.4 -3.9 3.9 27 28 A E H 3<5S+ 0 0 41 -4,-2.7 -1,-0.2 1,-0.3 56,-0.2 0.869 110.1 47.9 -57.0 -37.7 -24.1 -3.5 2.9 28 29 A K H 3<5S- 0 0 13 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.538 112.2-121.0 -83.7 -10.0 -24.3 -0.5 5.2 29 30 A G T <<5 + 0 0 63 -3,-1.1 2,-0.2 -4,-0.6 -3,-0.2 0.759 55.5 158.8 76.7 29.1 -21.2 1.1 3.7 30 31 A L < - 0 0 4 -5,-2.0 2,-0.3 1,-0.1 -1,-0.2 -0.543 41.3-119.8 -87.6 147.6 -19.3 1.2 7.1 31 32 A D + 0 0 127 -2,-0.2 2,-0.3 -25,-0.0 -26,-0.1 -0.654 42.6 159.8 -81.2 140.1 -15.5 1.4 7.6 32 33 A F - 0 0 34 -2,-0.3 2,-0.3 -28,-0.1 -26,-0.2 -0.967 34.9-132.8-158.7 148.3 -13.9 -1.4 9.6 33 34 A E E -b 6 0A 129 -28,-2.4 -26,-2.1 -2,-0.3 2,-0.5 -0.685 25.0-136.6 -89.9 152.4 -10.5 -3.2 10.2 34 35 A I E -b 7 0A 27 -2,-0.3 2,-0.3 -28,-0.2 -26,-0.2 -0.968 20.4-178.2-114.7 128.3 -10.3 -6.9 10.1 35 36 A R E -b 8 0A 125 -28,-3.1 -26,-1.9 -2,-0.5 2,-0.3 -0.933 17.2-139.3-118.5 147.1 -8.4 -8.9 12.7 36 37 A T E -b 9 0A 77 -2,-0.3 2,-0.4 -28,-0.2 -26,-0.2 -0.771 8.1-153.8-115.4 152.6 -8.0 -12.7 12.6 37 38 A V E -b 10 0A 32 -28,-2.7 -26,-2.4 -2,-0.3 -25,-0.3 -0.989 19.6-142.5-123.1 128.0 -8.1 -15.6 15.1 38 39 A D > - 0 0 91 -2,-0.4 5,-0.5 -28,-0.2 3,-0.3 -0.153 12.2-121.7 -77.7 172.7 -6.3 -18.9 14.4 39 40 A L T 5S+ 0 0 65 1,-0.4 2,-0.1 2,-0.2 -2,-0.0 -0.754 83.1 68.9-162.3 127.8 -7.2 -22.5 15.1 40 41 A K T 5S- 0 0 86 -2,-0.2 -1,-0.4 0, 0.0 -2,-0.0 0.499 129.0 -44.5 -85.8 149.7 -5.7 -24.4 16.7 41 42 A S T > 5S+ 0 0 69 -3,-0.3 3,-0.9 -2,-0.1 -2,-0.2 -0.797 87.0 121.0-145.3 41.3 -6.3 -22.9 19.1 42 43 A K T 3 5 + 0 0 58 1,-0.3 -3,-0.1 2,-0.1 -4,-0.0 0.557 67.2 84.4 -58.8 -17.1 -6.2 -19.1 19.5 43 44 A Q T 3 < 0 0 67 -5,-0.5 -1,-0.3 8,-0.1 -4,-0.1 0.387 360.0 360.0 -67.9 11.3 -9.8 -18.5 20.5 44 45 A Q < 0 0 105 -3,-0.9 -2,-0.1 2,-0.0 7,-0.0 -0.094 360.0 360.0-140.5 360.0 -8.6 -19.4 24.0 45 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 46 52 A E 0 0 150 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 -65.8 -10.7 -11.3 26.3 47 53 A V + 0 0 48 1,-0.2 2,-0.4 10,-0.0 9,-0.1 0.431 360.0 55.5-111.6 -3.2 -12.7 -9.7 23.5 48 54 A S - 0 0 21 1,-0.1 3,-0.4 7,-0.1 -1,-0.2 -0.926 54.3-166.2-142.0 114.0 -15.2 -12.5 23.3 49 55 A L S S+ 0 0 53 -2,-0.4 -1,-0.1 1,-0.2 635,-0.1 0.848 98.6 41.5 -59.2 -36.8 -17.4 -14.0 26.0 50 56 A T S S- 0 0 0 2,-0.2 -1,-0.2 634,-0.0 3,-0.1 0.629 98.4-133.1 -90.2 -15.6 -18.2 -17.0 23.8 51 57 A R + 0 0 43 -3,-0.4 2,-0.3 1,-0.3 -8,-0.1 0.865 67.9 113.9 58.2 39.3 -14.8 -17.6 22.4 52 58 A R - 0 0 73 2,-0.1 -1,-0.3 -42,-0.0 -2,-0.2 -0.957 65.2 -86.2-130.5 154.4 -16.1 -18.0 18.9 53 59 A V S S+ 0 0 42 -2,-0.3 -35,-0.2 -3,-0.1 -44,-0.1 -0.781 91.6 57.4 -95.2 149.0 -15.7 -15.9 15.7 54 60 A P + 0 0 4 0, 0.0 11,-0.8 0, 0.0 2,-0.4 0.536 61.4 164.2 -78.9 158.9 -17.2 -13.5 14.6 55 61 A T E -AC 8 64A 3 -47,-1.1 -47,-2.4 9,-0.2 2,-0.4 -0.994 22.9-147.0-133.9 137.6 -16.8 -10.9 17.3 56 62 A L E -AC 7 63A 0 7,-4.2 7,-2.5 -2,-0.4 2,-0.6 -0.880 5.7-162.0-105.9 132.6 -17.5 -7.2 16.7 57 63 A Q E -AC 6 62A 43 -51,-2.5 -51,-2.3 -2,-0.4 2,-0.7 -0.950 9.9-174.9-109.1 111.8 -15.7 -4.3 18.4 58 64 A H E > -AC 5 61A 14 3,-3.4 3,-2.3 -2,-0.6 2,-1.3 -0.897 65.7 -56.8-109.8 104.2 -17.8 -1.1 18.1 59 65 A D T 3 S- 0 0 51 -55,-2.7 -54,-0.0 -2,-0.7 -2,-0.0 -0.494 124.6 -22.0 59.0 -92.7 -15.8 1.8 19.5 60 66 A R T 3 S+ 0 0 203 -2,-1.3 -1,-0.3 2,-0.0 2,-0.3 0.603 119.5 97.9-114.0 -17.7 -15.4 0.3 23.0 61 67 A F E < -C 58 0A 22 -3,-2.3 -3,-3.4 -4,-0.1 2,-0.4 -0.512 56.1-159.2 -78.8 130.4 -18.3 -2.2 22.9 62 68 A T E +C 57 0A 49 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.894 12.7 175.9-114.6 146.7 -17.6 -5.8 22.1 63 69 A L E -C 56 0A 1 -7,-2.5 -7,-4.2 -2,-0.4 2,-0.1 -0.974 10.0-167.3-153.1 124.8 -20.2 -8.3 20.8 64 70 A S E +C 55 0A 1 -2,-0.3 -9,-0.2 -9,-0.3 -11,-0.1 -0.414 52.3 70.7-102.3-175.2 -20.2 -11.9 19.6 65 71 A E S > S- 0 0 15 -11,-0.8 4,-2.1 -13,-0.2 3,-0.4 0.885 70.6-128.8 65.6 105.9 -22.9 -14.0 17.8 66 72 A S H > S+ 0 0 3 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.782 106.0 52.5 -56.9 -37.9 -23.3 -12.9 14.2 67 73 A S H > S+ 0 0 20 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.932 109.6 49.4 -64.7 -43.8 -27.1 -12.5 14.4 68 74 A A H > S+ 0 0 0 -3,-0.4 4,-1.8 1,-0.2 -2,-0.2 0.861 109.9 53.1 -61.7 -36.3 -26.8 -10.3 17.5 69 75 A I H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.932 108.0 49.4 -60.5 -48.1 -24.2 -8.3 15.6 70 76 A A H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.906 112.0 48.3 -58.4 -43.0 -26.7 -7.9 12.7 71 77 A E H X S+ 0 0 13 -4,-2.4 4,-0.5 1,-0.2 -1,-0.2 0.843 114.5 46.8 -65.0 -36.3 -29.5 -6.7 15.1 72 78 A Y H >X S+ 0 0 4 -4,-1.8 4,-2.2 2,-0.2 3,-0.6 0.891 110.5 48.5 -78.3 -43.4 -27.1 -4.3 16.8 73 79 A L H 3X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.875 109.3 56.8 -64.6 -33.5 -25.6 -2.7 13.7 74 80 A D H 3< S+ 0 0 26 -4,-1.8 -1,-0.2 -5,-0.3 5,-0.2 0.728 110.5 43.7 -66.6 -23.1 -29.2 -2.3 12.4 75 81 A E H << S+ 0 0 56 -3,-0.6 -2,-0.2 -4,-0.5 -1,-0.2 0.828 117.6 42.5 -90.3 -36.6 -30.1 -0.3 15.5 76 82 A V H < S+ 0 0 24 -4,-2.2 -2,-0.2 1,-0.3 -3,-0.2 0.835 129.0 29.1 -78.1 -36.1 -26.9 1.9 15.6 77 83 A Y S < S+ 0 0 14 -4,-2.6 -1,-0.3 -5,-0.2 2,-0.1 -0.698 91.4 173.6-125.0 79.2 -27.0 2.5 11.9 78 84 A P >> - 0 0 52 0, 0.0 4,-1.3 0, 0.0 3,-0.8 -0.405 27.6 -63.0 -88.8 159.1 -30.7 2.3 10.9 79 85 A A T 34 S+ 0 0 56 1,-0.3 4,-0.1 2,-0.3 0, 0.0 -0.423 109.7 30.1 -54.5 147.1 -32.7 2.9 7.7 80 86 A P T 34 S+ 0 0 122 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 -0.982 125.2 45.5 -91.5 2.1 -33.1 5.4 6.1 81 87 A H T <4 S+ 0 0 158 -3,-0.8 2,-0.3 1,-0.1 -2,-0.3 0.758 129.7 19.9 -70.6 -24.7 -29.7 6.9 7.0 82 88 A Y S < S- 0 0 84 -4,-1.3 2,-0.1 -8,-0.1 -1,-0.1 -0.965 97.0 -88.3-142.6 152.3 -28.2 3.5 6.3 83 89 A A - 0 0 51 -2,-0.3 2,-0.3 -56,-0.2 -6,-0.1 -0.447 45.7-128.5 -62.7 133.3 -29.2 0.4 4.3 84 90 A A - 0 0 39 -2,-0.1 4,-0.1 1,-0.1 -1,-0.1 -0.673 18.0-166.7 -84.8 138.3 -31.2 -2.0 6.5 85 91 A V S S+ 0 0 0 -2,-0.3 58,-2.9 -15,-0.2 59,-0.4 0.478 76.0 62.9 -99.2 -6.0 -30.1 -5.7 6.8 86 92 A L S S- 0 0 11 56,-0.2 7,-0.1 57,-0.1 55,-0.0 -0.951 96.2 -97.7-118.7 142.3 -33.4 -6.6 8.4 87 93 A P - 0 0 21 0, 0.0 -2,-0.1 0, 0.0 6,-0.1 -0.193 20.5-141.5 -55.7 144.0 -37.0 -6.4 6.9 88 94 A A S S+ 0 0 94 -4,-0.1 2,-0.3 4,-0.1 3,-0.0 0.778 78.2 91.4 -76.6 -33.5 -39.1 -3.3 7.8 89 95 A D S > S- 0 0 88 1,-0.1 4,-3.6 2,-0.1 5,-0.2 -0.528 76.1-139.1 -71.1 126.5 -42.3 -5.3 8.1 90 96 A R H > S+ 0 0 115 -2,-0.3 4,-2.2 1,-0.2 -1,-0.1 0.910 102.5 42.0 -54.6 -52.0 -42.8 -6.5 11.6 91 97 A E H > S+ 0 0 93 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.880 117.4 48.6 -60.1 -38.7 -44.1 -9.9 10.6 92 98 A T H > S+ 0 0 36 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.870 108.0 54.1 -74.3 -34.4 -41.5 -10.2 8.0 93 99 A R H X S+ 0 0 49 -4,-3.6 4,-2.5 1,-0.2 -1,-0.2 0.933 106.5 52.6 -60.8 -43.9 -38.8 -9.1 10.4 94 100 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.853 107.8 52.5 -61.5 -32.6 -39.9 -11.9 12.8 95 101 A L H X S+ 0 0 46 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.857 108.7 48.0 -73.3 -35.1 -39.5 -14.4 9.9 96 102 A A H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 5,-0.2 0.930 111.5 51.0 -69.5 -43.6 -36.0 -13.4 9.1 97 103 A R H X S+ 0 0 13 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.919 110.6 50.3 -57.0 -45.1 -35.1 -13.6 12.8 98 104 A Q H X S+ 0 0 13 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.926 110.2 48.9 -54.9 -48.2 -36.7 -17.1 12.8 99 105 A L H X S+ 0 0 2 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.948 110.6 50.6 -63.1 -47.6 -34.6 -18.1 9.7 100 106 A Q H X S+ 0 0 2 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.896 114.2 44.0 -52.0 -47.6 -31.3 -16.9 11.2 101 107 A A H X S+ 0 0 16 -4,-2.1 4,-0.9 -5,-0.2 -1,-0.2 0.875 112.2 52.4 -69.2 -38.8 -31.9 -18.7 14.5 102 108 A W H >X S+ 0 0 2 -4,-2.4 3,-1.4 -5,-0.2 4,-1.3 0.971 110.4 47.7 -62.2 -52.3 -33.0 -21.9 12.7 103 109 A I H >< S+ 0 0 5 -4,-2.8 3,-0.5 1,-0.3 -2,-0.2 0.917 113.8 47.8 -52.1 -47.1 -29.9 -21.9 10.6 104 110 A R H 3< S+ 0 0 20 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.579 121.1 34.5 -74.8 -10.5 -27.7 -21.4 13.6 105 111 A S H << S+ 0 0 14 -3,-1.4 2,-0.2 -4,-0.9 -1,-0.2 0.335 113.4 45.8-130.6 4.6 -29.3 -24.0 15.8 106 112 A D S << S+ 0 0 44 -4,-1.3 12,-0.0 -3,-0.5 503,-0.0 -0.710 78.5 61.6-129.3-175.3 -30.4 -26.9 13.5 107 113 A F > + 0 0 9 -2,-0.2 3,-1.6 7,-0.1 -1,-0.1 0.649 55.4 144.8 71.8 17.5 -28.9 -29.0 10.7 108 114 A M T 3 + 0 0 95 1,-0.3 7,-0.1 -3,-0.1 -1,-0.1 0.903 61.4 65.9 -54.3 -48.3 -26.0 -30.3 12.9 109 115 A P T 3 0 0 71 0, 0.0 -1,-0.3 0, 0.0 6,-0.2 0.689 360.0 360.0 -48.5 -20.6 -25.9 -33.7 11.1 110 116 A L < 0 0 50 -3,-1.6 44,-0.0 4,-0.1 48,-0.0 -0.749 360.0 360.0 -90.4 360.0 -24.8 -31.9 8.0 111 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 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X S+ 0 0 142 -4,-2.1 4,-0.8 2,-0.2 -2,-0.2 0.944 111.9 50.4 -66.1 -49.0 -26.1 -18.1 -7.3 172 195 A R H >< S+ 0 0 49 -4,-3.5 3,-0.9 1,-0.2 4,-0.2 0.924 112.7 46.9 -47.9 -55.3 -27.9 -14.7 -7.0 173 196 A Q H >< S+ 0 0 2 -4,-3.0 3,-0.9 1,-0.3 6,-0.2 0.816 108.5 53.3 -65.8 -36.9 -27.0 -14.4 -3.3 174 197 A W H 3< S+ 0 0 87 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.635 101.9 64.2 -68.9 -14.7 -23.3 -15.3 -3.8 175 198 A A T << S+ 0 0 66 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.459 70.5 117.8 -92.1 -3.9 -23.1 -12.5 -6.5 176 199 A R S <> S- 0 0 47 -3,-0.9 4,-2.6 -4,-0.2 5,-0.2 -0.387 73.6-124.9 -61.6 137.2 -23.8 -9.6 -4.2 177 200 A P H > S+ 0 0 105 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.848 110.0 58.3 -53.4 -32.1 -20.8 -7.1 -4.2 178 201 A S H > S+ 0 0 7 2,-0.2 4,-1.1 1,-0.2 -152,-0.1 0.939 109.7 40.7 -65.1 -49.6 -20.8 -7.5 -0.3 179 202 A V H >> S+ 0 0 1 -6,-0.2 4,-1.8 1,-0.2 3,-0.8 0.926 113.8 54.9 -59.5 -45.4 -20.3 -11.3 -0.4 180 203 A Q H 3X S+ 0 0 82 -4,-2.6 4,-2.0 1,-0.3 -2,-0.2 0.847 100.8 58.6 -58.8 -34.7 -17.8 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67.2 97.4 -66.7 -14.4 -50.7 -74.9 48.4 531 178 C L G < + 0 0 48 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.1 0.434 53.2 93.9 -61.2 5.6 -48.9 -77.7 50.5 532 179 C V G < 0 0 141 -3,-0.8 -1,-0.3 1,-0.0 -2,-0.1 0.657 360.0 360.0 -64.8 -15.3 -52.2 -78.1 52.3 533 180 C A < 0 0 85 -3,-2.2 -2,-0.2 -41,-0.0 -3,-0.0 0.682 360.0 360.0-110.9 360.0 -52.6 -80.8 49.6 534 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 535 185 C V 0 0 111 0, 0.0 5,-0.1 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 99.3 -44.3 -79.6 55.8 536 186 C P > - 0 0 54 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.207 360.0-113.7 -44.8 158.4 -40.7 -79.3 57.0 537 187 C P H > S+ 0 0 91 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.927 112.3 47.6 -61.4 -46.8 -39.7 -76.8 59.8 538 188 C K H > S+ 0 0 37 1,-0.2 4,-1.6 2,-0.2 -31,-0.1 0.913 113.1 44.9 -66.6 -43.3 -37.6 -74.6 57.7 539 189 C V H > S+ 0 0 4 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.804 110.2 57.4 -74.0 -25.2 -40.0 -74.2 54.8 540 190 C L H X S+ 0 0 51 -4,-1.5 4,-1.3 1,-0.2 3,-0.5 0.960 109.1 43.9 -64.7 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0.804 109.9 57.1 -59.0 -27.4 -45.2 -54.7 55.2 551 201 C S H > S+ 0 0 5 2,-0.2 4,-1.0 1,-0.2 3,-0.1 0.973 112.6 39.2 -63.9 -54.7 -45.7 -54.9 51.4 552 202 C V H > S+ 0 0 1 1,-0.2 4,-1.9 2,-0.2 3,-0.3 0.866 116.5 52.8 -58.7 -40.0 -47.5 -58.2 51.7 553 203 C Q H X S+ 0 0 70 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.830 102.6 56.1 -70.9 -31.8 -49.3 -57.0 54.9 554 204 C Q H X S+ 0 0 40 -4,-2.0 4,-1.4 -5,-0.2 -1,-0.2 0.779 108.6 50.4 -71.6 -23.6 -50.6 -53.8 53.3 555 205 C W H X S+ 0 0 5 -4,-1.0 4,-2.4 -3,-0.3 -2,-0.2 0.904 107.3 51.6 -73.4 -46.9 -52.2 -56.0 50.7 556 206 C V H X S+ 0 0 44 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.846 112.8 47.1 -59.9 -33.6 -53.8 -58.3 53.3 557 207 C K H X S+ 0 0 107 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.863 107.6 55.0 -77.3 -37.2 -55.2 -55.2 54.9 558 208 C Q H < S+ 0 0 71 -4,-1.4 3,-0.3 1,-0.2 -2,-0.2 0.897 110.4 48.1 -57.3 -42.6 -56.4 -53.7 51.6 559 209 C K H < S+ 0 0 67 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.921 103.5 60.4 -62.5 -46.0 -58.3 -57.0 51.1 560 210 C R H < S+ 0 0 76 -4,-1.7 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