==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-DEC-12 4IKH . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PROTEGENS; . AUTHOR M.W.VETTING,J.M.SAUDER,L.L.MORISCO,S.R.WASSERMAN,S.SOJITRA,H . 227 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11140.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 5.7 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 8 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 40.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 3.5 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 1 0 0 0 1 0 1 2 1 0 1 0 0 0 0 1 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 . 2 0 1 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 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 5 A S 0 0 124 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 81.8 25.7 35.3 22.8 2 6 A A + 0 0 109 5,-0.0 2,-0.2 0, 0.0 5,-0.0 -0.016 360.0 134.2 -98.1 25.5 24.4 34.0 26.2 3 7 A F - 0 0 99 1,-0.1 3,-0.3 3,-0.0 4,-0.2 -0.493 61.6-135.9 -86.1 146.6 21.0 35.0 24.7 4 8 A A S > S+ 0 0 45 1,-0.2 3,-1.8 -2,-0.2 4,-0.5 0.862 99.8 61.5 -64.4 -40.1 17.9 32.8 24.9 5 9 A V G >> S+ 0 0 1 1,-0.3 4,-2.1 2,-0.2 3,-1.3 0.855 98.5 57.1 -60.3 -35.2 16.8 33.4 21.3 6 10 A T G 34 S+ 0 0 25 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.2 0.475 89.5 74.8 -77.1 -2.6 20.0 31.8 19.9 7 11 A Q G <4 S+ 0 0 152 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.749 112.1 26.1 -77.6 -24.4 19.2 28.6 21.9 8 12 A K T <4 S+ 0 0 77 -3,-1.3 -2,-0.2 -4,-0.5 -1,-0.1 0.719 135.6 33.9-103.8 -33.5 16.6 27.9 19.2 9 13 A W S < S- 0 0 17 -4,-2.1 -1,-0.2 35,-0.1 -2,-0.1 -0.691 78.9-168.4-125.0 79.3 18.1 29.8 16.3 10 14 A P - 0 0 73 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.417 27.2-112.8 -69.9 140.4 21.9 29.6 16.6 11 15 A A - 0 0 31 1,-0.2 7,-0.0 -2,-0.1 -5,-0.0 -0.658 27.6-177.1 -84.4 112.9 23.8 31.9 14.3 12 16 A Q S S+ 0 0 149 -2,-0.7 -1,-0.2 1,-0.3 30,-0.0 0.829 98.0 37.8 -65.4 -34.2 25.9 30.3 11.6 13 17 A F S > S+ 0 0 99 -3,-0.1 3,-1.5 1,-0.1 -1,-0.3 -0.760 75.8 176.3-118.7 81.7 26.9 33.9 10.9 14 18 A P T 3 S+ 0 0 77 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.222 76.8 56.2 -76.2 15.6 27.2 35.4 14.4 15 19 A E T 3 S+ 0 0 128 2,-0.1 59,-0.2 58,-0.0 2,-0.2 0.486 95.7 77.5-119.0 -15.1 28.4 38.7 13.0 16 20 A W S < S- 0 0 100 -3,-1.5 25,-0.2 1,-0.1 2,-0.1 -0.588 96.0 -82.3 -96.6 159.3 25.5 39.4 10.7 17 21 A I E -a 41 0A 4 23,-1.2 25,-3.2 -2,-0.2 2,-0.5 -0.373 45.1-135.1 -55.5 126.7 22.0 40.7 11.5 18 22 A Q E -aB 42 71A 5 53,-3.0 53,-1.9 23,-0.2 2,-0.6 -0.780 16.5-158.0 -90.7 131.0 19.8 37.8 12.7 19 23 A L E -aB 43 70A 0 23,-3.2 25,-3.6 -2,-0.5 2,-0.7 -0.936 10.9-172.2-116.3 117.2 16.3 37.7 11.2 20 24 A Y E +aB 44 69A 0 49,-2.7 49,-1.8 -2,-0.6 2,-0.2 -0.916 44.0 110.4-105.6 107.1 13.5 35.9 12.9 21 25 A S E -a 45 0A 0 23,-2.2 25,-2.7 -2,-0.7 -2,-0.0 -0.795 51.9-134.2-159.2-166.6 10.6 35.9 10.4 22 26 A L - 0 0 18 204,-0.2 2,-4.3 -2,-0.2 5,-0.3 -0.932 47.5 -88.1-170.6 140.6 8.3 34.1 7.9 23 27 A P S S+ 0 0 50 0, 0.0 201,-0.0 0, 0.0 22,-0.0 -0.149 81.6 128.1 -62.6 59.8 7.2 35.0 4.4 24 28 A T S > S- 0 0 34 -2,-4.3 4,-3.1 1,-0.1 5,-0.3 -0.605 77.8 -99.0-104.6 168.7 4.2 37.1 5.6 25 29 A P H > S+ 0 0 12 0, 0.0 4,-0.8 0, 0.0 160,-0.1 0.915 126.4 43.0 -56.2 -42.6 3.4 40.7 4.6 26 30 A N H > S+ 0 0 47 2,-0.2 4,-0.6 1,-0.2 3,-0.1 0.860 116.2 48.8 -71.1 -34.1 5.0 42.0 7.7 27 31 A G H >> S+ 0 0 0 -5,-0.3 4,-1.6 1,-0.2 3,-1.1 0.933 106.0 53.7 -70.1 -47.3 8.0 39.7 7.5 28 32 A V H 3X S+ 0 0 3 -4,-3.1 4,-2.4 1,-0.3 5,-0.3 0.724 95.0 72.8 -64.1 -18.2 8.8 40.3 3.9 29 33 A K H 3X S+ 0 0 1 -4,-0.8 4,-1.7 -5,-0.3 -1,-0.3 0.935 105.4 36.9 -55.1 -46.1 9.0 44.1 4.7 30 34 A V H S+ 0 0 1 -4,-2.5 5,-1.1 1,-0.2 4,-0.9 0.886 112.9 49.4 -65.3 -39.1 17.8 44.0 3.9 35 39 A E H <5S+ 0 0 43 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.859 110.6 51.7 -65.2 -37.2 18.0 42.8 0.3 36 40 A E H <5S+ 0 0 30 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.816 114.8 39.8 -70.4 -33.2 17.5 46.4 -1.0 37 41 A I H <5S- 0 0 12 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.481 103.7-126.5-100.5 -3.9 20.3 48.0 1.2 38 42 A G T <5 + 0 0 64 -4,-0.9 -3,-0.2 1,-0.2 -4,-0.1 0.744 51.6 155.3 67.9 26.2 22.8 45.1 0.8 39 43 A L < - 0 0 41 -5,-1.1 -1,-0.2 -6,-0.2 2,-0.2 -0.709 47.2-115.3 -82.1 133.6 23.4 44.6 4.5 40 44 A P + 0 0 62 0, 0.0 -23,-1.2 0, 0.0 2,-0.3 -0.479 48.6 159.4 -69.2 138.7 24.5 41.0 5.3 41 45 A Y E -a 17 0A 32 -25,-0.2 2,-0.4 -2,-0.2 -23,-0.2 -0.978 36.2-129.9-154.6 163.9 22.1 39.0 7.4 42 46 A E E -a 18 0A 16 -25,-3.2 -23,-3.2 -2,-0.3 2,-0.4 -0.978 23.6-145.3-121.6 133.7 21.0 35.5 8.4 43 47 A A E -a 19 0A 39 -2,-0.4 2,-0.5 -25,-0.2 -23,-0.2 -0.828 11.9-171.4-108.1 134.6 17.4 34.4 8.2 44 48 A H E -a 20 0A 21 -25,-3.6 -23,-2.2 -2,-0.4 2,-0.5 -0.983 22.1-131.5-123.3 125.5 15.6 32.0 10.5 45 49 A R E -a 21 0A 126 -2,-0.5 2,-0.8 -25,-0.2 -23,-0.2 -0.636 13.1-156.8 -77.2 119.0 12.1 30.6 9.8 46 50 A V - 0 0 0 -25,-2.7 2,-0.4 -2,-0.5 21,-0.1 -0.865 17.3-147.5 -93.9 104.7 9.8 31.0 12.8 47 51 A S > - 0 0 21 -2,-0.8 5,-2.8 1,-0.2 6,-0.3 -0.617 17.3-166.8 -83.5 126.4 7.1 28.3 12.1 48 52 A F T > 5S+ 0 0 85 -2,-0.4 3,-1.0 3,-0.2 -1,-0.2 0.747 86.4 68.4 -77.2 -25.5 3.6 29.1 13.3 49 53 A E T 3 5S+ 0 0 172 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.834 108.7 35.8 -63.4 -34.1 2.6 25.4 12.8 50 54 A T T 3 5S- 0 0 88 -3,-0.2 -1,-0.3 0, 0.0 -2,-0.2 0.278 115.5-118.1-100.1 7.5 4.9 24.4 15.7 51 55 A Q T X 5 + 0 0 111 -3,-1.0 3,-1.8 1,-0.1 4,-0.4 0.851 55.0 160.4 57.7 41.1 4.0 27.6 17.5 52 56 A D T 3 < + 0 0 16 -5,-2.8 3,-0.5 1,-0.3 6,-0.3 0.687 66.2 65.4 -64.6 -19.3 7.6 28.9 17.5 53 57 A Q T 3 S+ 0 0 22 -6,-0.3 -1,-0.3 1,-0.2 -5,-0.1 0.488 98.1 54.3 -83.6 -1.5 6.4 32.4 18.1 54 58 A X S < S+ 0 0 81 -3,-1.8 -1,-0.2 4,-0.1 -2,-0.2 0.517 81.8 110.5-107.0 -11.1 5.1 31.4 21.6 55 59 A T S > S- 0 0 28 -3,-0.5 4,-2.4 -4,-0.4 3,-0.5 -0.319 78.2-121.3 -64.7 146.1 8.4 29.9 22.9 56 60 A P H > S+ 0 0 99 0, 0.0 4,-1.1 0, 0.0 -1,-0.1 0.827 113.0 62.2 -55.6 -33.3 10.2 31.8 25.7 57 61 A E H 4 S+ 0 0 44 1,-0.2 4,-0.3 2,-0.2 3,-0.3 0.899 108.3 39.3 -60.8 -44.1 13.2 32.0 23.3 58 62 A F H >> S+ 0 0 0 -3,-0.5 4,-2.1 -6,-0.3 3,-1.9 0.908 109.3 61.7 -72.7 -40.6 11.3 34.0 20.7 59 63 A L H 3< S+ 0 0 65 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.730 91.3 68.6 -58.3 -23.7 9.5 36.1 23.4 60 64 A S T 3< S+ 0 0 68 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.751 113.9 27.3 -69.7 -24.0 12.9 37.4 24.6 61 65 A V T <4 S+ 0 0 11 -3,-1.9 -2,-0.2 -4,-0.3 -1,-0.2 0.627 137.0 28.8-107.7 -21.4 13.3 39.4 21.3 62 66 A S >< + 0 0 0 -4,-2.1 3,-1.9 7,-0.1 -1,-0.2 -0.702 59.6 179.1-142.1 87.6 9.6 39.9 20.6 63 67 A P T 3 S+ 0 0 86 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.615 81.4 68.5 -63.5 -14.5 7.4 40.0 23.7 64 68 A N T 3 S- 0 0 64 2,-0.2 3,-0.1 -5,-0.0 -5,-0.1 0.366 106.8-126.0 -85.2 4.7 4.3 40.5 21.4 65 69 A N S < S+ 0 0 53 -3,-1.9 2,-0.4 1,-0.2 -12,-0.1 0.778 70.5 118.1 53.4 32.6 4.8 37.0 20.1 66 70 A K - 0 0 122 -4,-0.2 19,-0.3 -8,-0.1 -2,-0.2 -0.979 56.8 -97.1-132.2 143.8 4.9 38.2 16.5 67 71 A I S S+ 0 0 15 -2,-0.4 -46,-0.1 17,-0.1 19,-0.1 -0.586 79.4 62.4 -89.1 157.7 7.3 38.3 13.6 68 72 A P + 0 0 3 0, 0.0 17,-0.9 0, 0.0 2,-0.3 0.540 60.5 150.0 -83.2 159.5 9.4 40.0 12.3 69 73 A A E -BC 20 84A 0 -49,-1.8 -49,-2.7 15,-0.2 2,-0.3 -0.978 23.2-158.4-143.3 147.6 12.1 40.6 14.9 70 74 A I E -BC 19 83A 1 13,-2.6 13,-2.3 -2,-0.3 2,-0.4 -0.872 11.8-158.4-122.7 163.3 15.8 41.2 14.4 71 75 A L E -BC 18 82A 13 -53,-1.9 -53,-3.0 -2,-0.3 11,-0.2 -0.910 11.9-164.2-137.4 107.6 18.9 40.8 16.5 72 76 A D E > - C 0 81A 2 9,-3.1 9,-2.2 -2,-0.4 3,-0.8 -0.857 7.3-162.1 -97.4 110.8 21.8 42.9 15.3 73 77 A P T 3 S+ 0 0 26 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 0.850 92.2 43.5 -59.7 -34.8 25.1 41.7 16.9 74 78 A H T 3 S+ 0 0 59 -59,-0.2 4,-0.1 -3,-0.1 3,-0.1 -0.584 82.3 144.1-113.6 67.7 26.6 45.0 16.0 75 79 A G X - 0 0 10 4,-1.9 3,-1.1 -3,-0.8 4,-0.0 0.118 63.0 -31.1 -79.6-158.2 24.0 47.6 16.9 76 80 A P G > S+ 0 0 88 0, 0.0 3,-1.4 0, 0.0 -1,-0.2 -0.349 137.2 15.9 -60.0 139.7 24.6 51.1 18.3 77 81 A G G 3 S- 0 0 70 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.769 126.6 -81.7 64.8 28.1 27.8 51.3 20.5 78 82 A D G < S+ 0 0 110 -3,-1.1 -1,-0.3 1,-0.2 3,-0.0 0.767 99.8 132.8 37.9 35.0 28.7 48.0 18.9 79 83 A Q < - 0 0 134 -3,-1.4 -4,-1.9 -5,-0.1 -1,-0.2 -0.769 66.8 -95.7-101.0 153.1 26.4 46.4 21.5 80 84 A P - 0 0 63 0, 0.0 2,-0.4 0, 0.0 -6,-0.1 -0.420 41.2-161.3 -69.6 148.0 23.8 43.8 20.4 81 85 A L E -C 72 0A 51 -9,-2.2 -9,-3.1 -2,-0.1 2,-0.4 -0.993 9.9-162.4-136.9 127.6 20.3 45.1 19.7 82 86 A A E +C 71 0A 42 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.862 16.8 175.4-103.1 141.9 17.0 43.2 19.6 83 87 A L E -C 70 0A 43 -13,-2.3 -13,-2.6 -2,-0.4 2,-0.3 -0.996 13.0-172.8-143.9 142.1 14.0 44.8 17.9 84 88 A F E +C 69 0A 69 -2,-0.3 -15,-0.2 -15,-0.2 4,-0.1 -0.757 50.3 71.3-120.3 178.3 10.4 43.8 17.0 85 89 A E S > S- 0 0 81 -17,-0.9 4,-2.3 -19,-0.3 5,-0.2 0.706 70.1-126.7 76.4 115.6 7.8 45.7 14.9 86 90 A S H > S+ 0 0 6 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.924 107.4 52.5 -57.4 -46.2 8.4 45.8 11.2 87 91 A G H > S+ 0 0 5 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.853 109.7 48.2 -61.1 -38.8 8.1 49.6 11.0 88 92 A A H > S+ 0 0 45 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.906 111.9 49.7 -67.3 -43.4 10.6 50.2 13.8 89 93 A I H X S+ 0 0 0 -4,-2.3 4,-3.1 2,-0.2 5,-0.3 0.894 108.7 53.7 -62.0 -40.6 13.0 47.8 12.1 90 94 A L H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.937 111.4 44.6 -58.0 -48.1 12.6 49.6 8.8 91 95 A I H X S+ 0 0 42 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.907 114.2 50.7 -64.8 -41.7 13.5 52.9 10.3 92 96 A Y H X S+ 0 0 31 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.968 112.4 44.4 -58.7 -55.8 16.4 51.4 12.2 93 97 A L H X S+ 0 0 0 -4,-3.1 4,-1.8 1,-0.2 6,-0.3 0.797 112.2 54.9 -63.1 -28.2 17.9 49.7 9.1 94 98 A A H X>S+ 0 0 1 -4,-1.9 4,-1.6 -5,-0.3 5,-0.9 0.941 110.2 44.8 -67.2 -49.1 17.3 53.0 7.1 95 99 A D H <5S+ 0 0 82 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.903 114.4 49.6 -57.9 -47.1 19.2 55.0 9.7 96 100 A K H <5S+ 0 0 85 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.859 120.7 33.7 -65.3 -38.1 22.0 52.4 9.8 97 101 A S H <5S- 0 0 31 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.558 97.2-132.1 -94.8 -11.0 22.4 52.2 6.0 98 102 A G T <5 + 0 0 43 -4,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.697 68.3 121.7 65.9 19.2 21.6 55.8 5.2 99 103 A Q < + 0 0 76 -5,-0.9 -1,-0.2 -6,-0.3 -2,-0.2 -0.766 58.3 10.1-116.9 155.6 19.3 54.4 2.5 100 104 A L S S+ 0 0 33 -2,-0.3 77,-2.4 75,-0.1 2,-0.3 0.572 110.9 72.8 61.3 12.7 15.6 54.6 1.6 101 105 A L S S- 0 0 11 -7,-0.2 7,-0.1 75,-0.2 75,-0.0 -0.875 85.6-116.3-156.7 124.0 14.8 57.3 4.1 102 106 A A - 0 0 39 -2,-0.3 -3,-0.1 1,-0.1 9,-0.1 -0.299 23.5-125.2 -63.7 145.0 15.8 61.0 3.8 103 107 A Q S S- 0 0 119 -5,-0.1 2,-0.3 5,-0.0 -1,-0.1 0.747 76.7 -43.5 -66.6 -27.9 18.2 62.2 6.5 104 108 A E S > S+ 0 0 137 0, 0.0 4,-0.9 0, 0.0 3,-0.1 -0.854 87.9 93.1-170.0-153.4 16.0 65.0 7.5 105 109 A S H > S- 0 0 73 -2,-0.3 4,-1.1 1,-0.2 3,-0.5 -0.034 94.5 -53.8 71.9-179.3 13.8 67.8 6.0 106 110 A A H > S+ 0 0 66 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.876 132.1 64.3 -56.9 -39.4 10.1 67.6 5.2 107 111 A A H > S+ 0 0 36 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.849 97.3 54.2 -59.1 -40.8 10.6 64.4 3.1 108 112 A R H X S+ 0 0 35 -4,-0.9 4,-2.3 -3,-0.5 -1,-0.2 0.949 112.6 42.4 -55.6 -50.8 11.8 62.4 6.1 109 113 A Y H X S+ 0 0 154 -4,-1.1 4,-2.2 1,-0.2 -2,-0.2 0.836 112.7 52.8 -73.1 -31.3 8.7 63.1 8.2 110 114 A E H X S+ 0 0 89 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.837 109.2 51.0 -67.7 -34.5 6.4 62.7 5.2 111 115 A T H X S+ 0 0 2 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.941 111.1 46.1 -66.7 -46.9 7.9 59.3 4.6 112 116 A I H X S+ 0 0 33 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.889 109.0 58.9 -60.9 -37.1 7.4 58.3 8.3 113 117 A Q H X S+ 0 0 108 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.898 108.7 42.1 -57.6 -44.4 3.8 59.7 7.9 114 118 A W H X S+ 0 0 34 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.829 112.0 55.6 -74.0 -31.6 3.1 57.3 5.1 115 119 A L H X S+ 0 0 2 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.910 108.5 47.9 -63.8 -40.8 4.8 54.5 7.0 116 120 A X H X S+ 0 0 114 -4,-2.9 4,-3.1 2,-0.2 5,-0.4 0.895 105.4 59.0 -65.8 -39.8 2.5 55.2 10.0 117 121 A F H X>S+ 0 0 41 -4,-1.9 5,-1.5 1,-0.2 4,-0.8 0.884 112.0 40.9 -52.2 -41.6 -0.5 55.2 7.5 118 122 A Q H <>S+ 0 0 1 -4,-1.6 5,-2.6 3,-0.2 -2,-0.2 0.938 115.5 50.1 -71.3 -50.3 0.6 51.6 6.7 119 123 A X H <5S+ 0 0 46 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.865 123.4 28.8 -56.4 -43.1 1.4 50.6 10.3 120 124 A G H <5S+ 0 0 62 -4,-3.1 -1,-0.2 -5,-0.1 -2,-0.2 0.521 136.9 17.8-100.0 -7.2 -1.9 51.8 11.8 121 125 A G T X5S+ 0 0 9 -4,-0.8 4,-2.3 -5,-0.4 5,-0.4 0.664 121.2 39.6-126.7 -68.8 -4.2 51.4 8.8 122 126 A I H > S+ 0 0 49 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.871 119.7 45.2 -64.6 -38.0 -4.3 46.0 10.7 125 129 A X H X S+ 0 0 48 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.906 112.7 47.9 -75.6 -40.9 -7.3 46.5 8.5 126 130 A F H X S+ 0 0 0 -4,-2.7 4,-2.1 -5,-0.4 -1,-0.2 0.878 108.2 59.7 -63.4 -35.2 -6.2 44.2 5.6 127 131 A G H X S+ 0 0 17 -4,-2.0 4,-1.7 -5,-0.4 -1,-0.2 0.876 102.8 50.7 -58.4 -38.2 -5.4 41.7 8.4 128 132 A Q H X S+ 0 0 71 -4,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.859 105.6 55.4 -69.5 -34.3 -9.1 41.8 9.4 129 133 A V H X S+ 0 0 0 -4,-1.5 4,-1.2 1,-0.2 5,-0.3 0.922 106.8 52.4 -62.2 -41.3 -10.2 41.2 5.8 130 134 A G H X>S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 5,-1.5 0.890 107.9 50.0 -60.7 -41.3 -8.0 38.1 5.9 131 135 A F H X5S+ 0 0 67 -4,-1.7 6,-1.0 1,-0.2 7,-0.6 0.959 116.3 40.8 -62.1 -48.2 -9.6 36.8 9.1 132 136 A F H <5S+ 0 0 27 -4,-2.2 -1,-0.2 5,-0.2 -2,-0.2 0.544 127.9 29.9 -81.6 -5.9 -13.1 37.2 7.7 133 137 A N H <5S+ 0 0 31 -4,-1.2 -3,-0.2 -3,-0.3 -1,-0.2 0.599 133.2 21.7-122.1 -22.5 -12.5 36.0 4.2 134 138 A K H <5S+ 0 0 47 -4,-2.3 -3,-0.2 -5,-0.3 -2,-0.1 0.670 117.8 40.0-121.4 -30.4 -9.7 33.4 4.5 135 139 A F S >< S+ 0 0 57 1,-0.3 3,-1.2 2,-0.2 4,-0.2 0.758 126.1 64.0 -53.7 -30.3 -12.0 31.2 10.9 137 141 A G G > S+ 0 0 2 -6,-1.0 3,-1.2 1,-0.3 -1,-0.3 0.640 81.7 81.2 -70.3 -14.5 -14.1 34.3 10.4 138 142 A R G < S+ 0 0 105 -3,-2.9 -1,-0.3 -7,-0.6 -2,-0.2 0.827 89.8 53.3 -57.1 -34.0 -15.0 33.1 6.9 139 143 A E G < S+ 0 0 131 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.537 76.6 114.9 -85.9 -8.8 -17.7 30.9 8.5 140 144 A Y < - 0 0 119 -3,-1.2 -3,-0.0 -4,-0.2 0, 0.0 -0.445 58.6-149.1 -63.5 132.3 -19.5 33.5 10.5 141 145 A E S S+ 0 0 166 -2,-0.1 2,-0.6 2,-0.0 -1,-0.1 0.917 80.3 77.9 -73.4 -46.2 -23.0 33.9 9.1 142 146 A D - 0 0 78 1,-0.2 4,-0.3 2,-0.0 -2,-0.1 -0.559 64.7-171.1 -65.0 112.2 -23.4 37.6 9.9 143 147 A K > + 0 0 85 -2,-0.6 4,-2.3 1,-0.2 5,-0.2 0.417 59.0 98.5 -93.8 1.5 -21.4 39.1 7.1 144 148 A R H > S+ 0 0 172 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.836 80.7 54.5 -57.8 -36.5 -21.5 42.7 8.4 145 149 A P H > S+ 0 0 41 0, 0.0 4,-1.9 0, 0.0 3,-0.4 0.980 108.8 47.5 -60.8 -54.3 -18.0 42.3 10.0 146 150 A L H > S+ 0 0 23 -4,-0.3 4,-2.4 1,-0.2 5,-0.2 0.912 113.1 49.7 -46.4 -49.9 -16.5 41.2 6.6 147 151 A E H X S+ 0 0 114 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.828 106.2 56.3 -61.1 -36.5 -18.2 44.1 4.9 148 152 A R H X S+ 0 0 164 -4,-1.9 4,-1.4 -3,-0.4 -1,-0.2 0.916 114.2 38.3 -61.0 -45.5 -16.9 46.6 7.5 149 153 A Y H X S+ 0 0 46 -4,-1.9 4,-2.1 2,-0.2 -20,-0.2 0.776 114.0 53.6 -82.3 -28.2 -13.3 45.7 6.9 150 154 A V H X S+ 0 0 10 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.949 111.4 47.9 -64.1 -48.4 -13.7 45.3 3.1 151 155 A N H X S+ 0 0 94 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.834 112.1 48.5 -61.4 -35.3 -15.2 48.8 3.0 152 156 A E H X S+ 0 0 48 -4,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.893 110.0 52.0 -71.6 -39.1 -12.3 50.1 5.2 153 157 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.909 109.5 50.4 -61.3 -42.6 -9.8 48.4 2.9 154 158 A K H X S+ 0 0 89 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.911 110.0 50.3 -58.6 -45.1 -11.5 50.1 -0.1 155 159 A R H X S+ 0 0 131 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.918 112.4 46.3 -62.2 -44.9 -11.3 53.5 1.7 156 160 A L H X S+ 0 0 2 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.910 111.6 51.5 -63.3 -44.0 -7.6 53.0 2.4 157 161 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.883 109.9 50.3 -60.8 -39.5 -6.8 51.9 -1.1 158 162 A G H X S+ 0 0 27 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.827 108.0 52.3 -68.9 -33.7 -8.6 54.9 -2.5 159 163 A V H X S+ 0 0 52 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.949 115.5 41.5 -64.8 -46.6 -6.6 57.2 -0.2 160 164 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.873 113.5 53.3 -67.8 -38.2 -3.5 55.6 -1.5 161 165 A D H X S+ 0 0 30 -4,-2.9 4,-0.8 1,-0.2 -2,-0.2 0.939 109.0 48.2 -64.3 -47.1 -4.7 55.5 -5.1 162 166 A K H >< S+ 0 0 177 -4,-2.5 3,-0.6 1,-0.2 -1,-0.2 0.895 113.4 50.1 -56.8 -40.2 -5.5 59.3 -5.1 163 167 A H H 3< S+ 0 0 29 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.837 105.3 53.9 -70.3 -35.2 -2.1 59.9 -3.7 164 168 A L H >< S+ 0 0 0 -4,-2.0 3,-2.8 -3,-0.1 -1,-0.2 0.588 76.7 122.5 -80.7 -10.3 -0.1 57.9 -6.2 165 169 A G T << S+ 0 0 38 -4,-0.8 3,-0.1 -3,-0.6 -3,-0.0 -0.353 89.3 1.8 -54.7 117.2 -1.6 59.8 -9.1 166 170 A G T 3 S+ 0 0 83 1,-0.2 2,-0.4 -2,-0.2 -1,-0.3 0.488 111.3 111.9 81.7 3.6 1.3 61.2 -11.0 167 171 A R < - 0 0 94 -3,-2.8 -1,-0.2 1,-0.1 6,-0.1 -0.868 61.3-148.4-113.1 146.2 3.9 59.7 -8.8 168 172 A E S S- 0 0 89 -2,-0.4 2,-0.2 1,-0.1 5,-0.2 0.902 87.4 -6.0 -68.3 -44.8 6.5 57.0 -9.3 169 173 A W B > S-D 172 0B 17 3,-2.6 3,-2.2 5,-0.1 -1,-0.1 -0.820 92.2 -77.7-139.5 179.8 6.3 55.9 -5.7 170 174 A I T 3 S+ 0 0 0 1,-0.3 5,-0.1 -2,-0.2 3,-0.1 0.885 132.3 43.2 -51.1 -46.0 4.7 57.0 -2.5 171 175 A X B > S-E 174 0C 29 3,-0.6 3,-0.8 1,-0.2 2,-0.7 0.007 118.2-114.9 -90.1 30.6 7.2 59.7 -1.9 172 176 A G B < S+D 169 0B 12 -3,-2.2 -3,-2.6 1,-0.2 -1,-0.2 -0.656 89.2 6.9 79.8-115.0 7.1 60.7 -5.6 173 177 A E T 3 S+ 0 0 155 -2,-0.7 2,-0.4 -5,-0.2 -1,-0.2 0.849 116.4 75.2 -76.4 -34.1 10.3 60.2 -7.4 174 178 A R B < S-E 171 0C 202 -3,-0.8 -3,-0.6 -5,-0.1 2,-0.4 -0.656 75.2-133.4 -89.5 131.2 12.2 58.3 -4.7 175 179 A Y + 0 0 23 -2,-0.4 2,-0.2 -5,-0.1 -75,-0.1 -0.676 41.8 173.8 -73.5 124.5 11.6 54.7 -3.7 176 180 A T >> - 0 0 9 -2,-0.4 4,-1.6 1,-0.0 3,-1.0 -0.716 50.9 -88.6-131.1 178.5 11.4 54.6 0.1 177 181 A I H 3> S+ 0 0 0 -77,-2.4 4,-2.1 1,-0.2 5,-0.2 0.770 119.4 69.3 -58.0 -24.3 10.7 52.5 3.2 178 182 A A H 3> S+ 0 0 0 -78,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.897 101.2 44.1 -60.6 -41.0 7.1 53.6 2.8 179 183 A D H <> S+ 0 0 0 -3,-1.0 4,-2.2 2,-0.2 -2,-0.2 0.924 111.4 53.7 -67.9 -43.0 6.8 51.5 -0.4 180 184 A I H < S+ 0 0 0 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.831 113.8 42.8 -61.9 -33.2 8.6 48.6 1.2 181 185 A A H < S+ 0 0 0 -4,-2.1 4,-0.3 -5,-0.2 -1,-0.2 0.820 119.5 42.1 -79.8 -32.4 6.1 48.6 4.1 182 186 A T H >X S+ 0 0 0 -4,-1.7 4,-1.3 -5,-0.2 3,-1.1 0.952 105.1 53.2 -86.7 -53.2 3.0 49.2 2.0 183 187 A F H 3X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.3 5,-0.2 0.774 97.4 62.7 -65.6 -28.7 3.1 47.0 -1.2 184 188 A P H 3> S+ 0 0 1 0, 0.0 4,-1.6 0, 0.0 -1,-0.3 0.850 107.8 48.4 -61.1 -29.1 3.7 43.6 0.5 185 189 A W H <> S+ 0 0 12 -3,-1.1 4,-2.5 -4,-0.3 -2,-0.2 0.870 109.6 48.9 -75.9 -39.7 0.3 44.1 2.1 186 190 A I H X S+ 0 0 0 -4,-1.3 4,-1.7 2,-0.2 5,-0.2 0.938 112.6 50.7 -64.2 -43.1 -1.5 45.0 -1.1 187 191 A R H X S+ 0 0 97 -4,-2.8 4,-1.6 1,-0.2 5,-0.2 0.906 111.7 47.1 -55.5 -44.4 0.1 42.0 -2.7 188 192 A N H <>S+ 0 0 16 -4,-1.6 5,-2.6 -5,-0.2 6,-0.4 0.898 106.6 57.1 -71.5 -37.8 -1.1 39.8 0.1 189 193 A L H <5S+ 0 0 0 -4,-2.5 6,-2.5 1,-0.2 7,-0.2 0.914 117.3 33.5 -56.5 -44.7 -4.6 41.2 0.1 190 194 A I H <5S+ 0 0 52 -4,-1.7 6,-0.3 5,-0.2 -1,-0.2 0.612 128.9 35.8 -93.0 -14.6 -5.2 40.2 -3.5 191 195 A G T ><5S+ 0 0 43 -4,-1.6 3,-1.5 -5,-0.2 -3,-0.2 0.722 128.4 16.1 -95.8 -91.7 -3.0 37.1 -3.5 192 196 A F T 3 5S+ 0 0 117 1,-0.3 -3,-0.2 -5,-0.2 -4,-0.1 0.839 130.4 47.9 -55.5 -41.1 -3.1 35.0 -0.4 193 197 A Y T 3 + 0 0 0 -6,-2.5 4,-2.5 -7,-0.2 5,-0.2 0.185 27.8 108.9-106.9 14.7 -9.8 39.6 -1.7 196 200 A G T 4>S+ 0 0 10 -6,-0.3 5,-2.8 -7,-0.2 4,-0.4 0.925 88.3 35.8 -59.4 -47.8 -8.8 41.3 -5.0 197 201 A E T >45S+ 0 0 169 -3,-0.2 3,-1.1 3,-0.2 -1,-0.2 0.924 113.0 62.0 -70.3 -43.6 -12.3 41.1 -6.5 198 202 A L T 345S+ 0 0 63 -4,-0.3 -2,-0.2 1,-0.3 -1,-0.2 0.861 114.2 32.0 -48.0 -50.1 -13.9 41.7 -3.0 199 203 A V T 3<5S- 0 0 1 -4,-2.5 -1,-0.3 -46,-0.1 -2,-0.2 0.450 111.8-120.1 -89.1 -1.0 -12.2 45.2 -2.7 200 204 A G T X 5 - 0 0 18 -3,-1.1 3,-1.6 -4,-0.4 -3,-0.2 0.983 37.8-177.0 60.2 60.4 -12.4 45.8 -6.4 201 205 A I G > + 0 0 23 -3,-2.0 4,-2.2 1,-0.1 3,-0.3 -0.579 60.5 164.5-126.9 69.4 -7.2 51.5 -8.1 205 209 A P H > S+ 0 0 75 0, 0.0 4,-2.7 0, 0.0 -1,-0.1 0.779 74.8 54.0 -58.7 -34.9 -5.0 51.6 -11.2 206 210 A E H > S+ 0 0 58 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.910 109.2 47.9 -67.9 -43.4 -2.3 53.7 -9.5 207 211 A V H > S+ 0 0 0 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.913 114.4 47.1 -59.3 -46.7 -2.0 51.2 -6.7 208 212 A K H X S+ 0 0 91 -4,-2.2 4,-2.6 -7,-0.2 -2,-0.2 0.898 110.0 54.3 -61.9 -42.3 -1.8 48.4 -9.2 209 213 A R H X S+ 0 0 83 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.957 113.0 40.3 -55.9 -53.3 0.8 50.3 -11.3 210 214 A V H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.878 113.7 54.3 -70.7 -36.0 3.2 50.9 -8.4 211 215 A L H X S+ 0 0 18 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.917 107.0 52.0 -58.3 -45.0 2.6 47.3 -7.0 212 216 A A H < S+ 0 0 61 -4,-2.6 4,-0.5 1,-0.2 -2,-0.2 0.910 111.3 47.0 -58.8 -41.8 3.6 46.0 -10.5 213 217 A K H < S+ 0 0 71 -4,-1.9 3,-0.5 1,-0.2 -1,-0.2 0.854 109.9 55.3 -68.3 -35.2 6.8 48.1 -10.3 214 218 A F H >< S+ 0 0 0 -4,-2.3 3,-1.5 1,-0.2 6,-0.2 0.935 107.0 46.1 -62.1 -52.8 7.5 46.9 -6.8 215 219 A V T 3< S+ 0 0 49 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.510 103.6 65.3 -74.6 -4.2 7.4 43.1 -7.5 216 220 A A T 3 S+ 0 0 71 -4,-0.5 -1,-0.3 -3,-0.5 -2,-0.2 0.416 77.2 101.5 -96.3 -0.8 9.6 43.5 -10.6 217 221 A R S <> S- 0 0 75 -3,-1.5 4,-2.4 -4,-0.2 5,-0.1 -0.757 73.6-140.1 -80.0 125.0 12.5 44.7 -8.4 218 222 A P H > S+ 0 0 85 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.883 101.5 54.1 -54.2 -45.6 14.9 41.7 -8.1 219 223 A A H > S+ 0 0 9 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.918 110.4 47.8 -54.0 -47.3 15.6 42.5 -4.4 220 224 A V H > S+ 0 0 0 -6,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.920 108.1 55.1 -57.3 -46.6 11.9 42.4 -3.8 221 225 A I H < S+ 0 0 88 -4,-2.4 4,-0.5 1,-0.2 -2,-0.2 0.904 112.5 42.6 -56.8 -43.5 11.6 39.1 -5.7 222 226 A R H >< S+ 0 0 121 -4,-2.4 3,-1.5 1,-0.2 4,-0.3 0.959 113.0 52.3 -64.2 -52.2 14.2 37.6 -3.4 223 227 A G H >< S+ 0 0 0 -4,-2.8 3,-1.2 1,-0.3 -191,-0.2 0.747 96.8 67.1 -59.8 -28.0 12.8 39.0 -0.2 224 228 A L T 3< S+ 0 0 12 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.761 104.6 43.7 -66.8 -24.6 9.3 37.8 -0.9 225 229 A E T < S+ 0 0 129 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.387 90.7 148.1 -98.6 2.2 10.4 34.1 -0.4 226 230 A I < 0 0 34 -3,-1.2 -204,-0.2 1,-0.4 -195,-0.2 -0.774 360.0 360.0-103.8 129.9 12.5 34.8 2.6 227 231 A P 0 0 37 0, 0.0 -1,-0.4 0, 0.0 -4,-0.1 0.160 360.0 360.0 -85.9 360.0 12.9 32.7 4.7