==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 17-JUN-13 4L8E . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE ENZYME WITH THIOREDOXIN . SOURCE 2 ORGANISM_SCIENTIFIC: XENORHABDUS NEMATOPHILA; . AUTHOR M.W.VETTING,R.TORO,R.BHOSLE,N.F.AL OBAIDI,L.L.MORISCO,S.R.WA . 203 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10846.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 149 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 5.4 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 . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 44.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 3.0 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 1 1 0 0 1 2 1 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 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 7 A I 0 0 32 0, 0.0 25,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 123.5 -30.7 25.9 33.9 2 8 A D E -aB 26 55A 26 53,-2.9 53,-2.1 23,-0.2 2,-0.5 -0.899 360.0-160.3 -97.6 125.0 -29.2 22.6 32.7 3 9 A L E -aB 27 54A 0 23,-3.0 25,-3.3 -2,-0.5 2,-0.6 -0.947 10.7-152.4-112.5 120.9 -31.0 19.6 34.3 4 10 A Y E +aB 28 53A 36 49,-3.0 49,-1.2 -2,-0.5 2,-0.3 -0.833 40.7 171.7 -91.9 118.1 -29.3 16.2 34.4 5 11 A Y E -a 29 0A 29 23,-1.9 25,-2.6 -2,-0.6 -2,-0.0 -0.938 39.7-179.3-143.0 145.9 -32.2 13.9 34.4 6 12 A A - 0 0 5 -2,-0.3 2,-2.0 23,-0.2 5,-0.2 -0.962 48.5-103.1-136.7 152.3 -33.8 10.4 34.2 7 13 A P S S+ 0 0 85 0, 0.0 -2,-0.0 0, 0.0 3,-0.0 -0.521 80.2 115.8 -77.5 81.0 -37.6 9.7 34.3 8 14 A T S > S- 0 0 33 -2,-2.0 4,-2.5 1,-0.0 3,-0.4 -0.866 84.2 -88.8-139.6 166.8 -37.6 8.5 37.9 9 15 A P H > S+ 0 0 24 0, 0.0 4,-1.3 0, 0.0 159,-0.1 0.889 126.9 46.7 -51.2 -42.9 -39.3 9.9 41.1 10 16 A N H > S+ 0 0 47 1,-0.2 4,-0.6 2,-0.2 158,-0.0 0.830 112.0 50.4 -72.3 -32.0 -36.3 12.1 41.9 11 17 A G H >> S+ 0 0 0 -3,-0.4 4,-1.7 -5,-0.2 3,-0.8 0.899 106.9 54.6 -67.0 -41.4 -36.0 13.4 38.4 12 18 A Y H 3X S+ 0 0 43 -4,-2.5 4,-2.7 1,-0.3 5,-0.2 0.806 94.9 68.7 -67.3 -27.2 -39.7 14.3 38.3 13 19 A K H 3X S+ 0 0 3 -4,-1.3 4,-1.6 -5,-0.3 -1,-0.3 0.913 105.8 41.2 -53.0 -42.8 -39.4 16.4 41.4 14 20 A I H S+ 0 0 1 -4,-2.8 4,-2.4 1,-0.2 5,-1.2 0.868 112.7 49.5 -65.4 -37.8 -39.5 23.9 36.6 19 25 A E H <5S+ 0 0 74 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.853 109.0 53.2 -69.0 -34.9 -42.9 23.3 34.8 20 26 A E H <5S+ 0 0 33 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.906 118.6 35.0 -63.2 -42.0 -44.8 25.1 37.7 21 27 A V H <5S- 0 0 36 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.807 100.7-130.8 -85.5 -28.9 -42.6 28.2 37.5 22 28 A G T <5 + 0 0 61 -4,-2.4 -3,-0.2 1,-0.3 -4,-0.1 0.779 46.5 162.3 79.4 28.7 -42.0 28.2 33.7 23 29 A L < - 0 0 46 -5,-1.2 -1,-0.3 -6,-0.2 -2,-0.1 -0.691 44.0-111.8 -81.3 126.7 -38.3 28.6 34.1 24 30 A P + 0 0 106 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.347 45.9 170.4 -61.1 139.4 -36.4 27.6 30.9 25 31 A Y - 0 0 59 -22,-0.0 2,-0.5 -23,-0.0 -23,-0.2 -0.989 29.9-139.0-147.0 156.0 -34.3 24.5 31.2 26 32 A T E -a 2 0A 83 -25,-2.4 -23,-3.0 -2,-0.3 2,-0.5 -0.971 23.1-135.7-114.2 124.7 -32.4 22.1 29.0 27 33 A I E -a 3 0A 72 -2,-0.5 -23,-0.2 -25,-0.2 -25,-0.0 -0.703 14.6-169.4 -81.6 127.6 -32.6 18.3 29.7 28 34 A H E -a 4 0A 58 -25,-3.3 -23,-1.9 -2,-0.5 2,-0.2 -0.931 24.3-139.8-108.7 98.9 -29.4 16.4 29.7 29 35 A P E -a 5 0A 100 0, 0.0 2,-0.6 0, 0.0 -23,-0.2 -0.442 13.9-162.4 -68.6 134.2 -30.5 12.8 29.8 30 36 A I - 0 0 18 -25,-2.6 2,-1.3 -2,-0.2 3,-0.1 -0.963 12.3-145.9-113.6 114.2 -28.5 10.5 32.0 31 37 A D > > - 0 0 76 -2,-0.6 5,-1.9 1,-0.2 3,-0.9 -0.693 17.0-176.2 -82.4 96.2 -29.1 6.9 31.1 32 38 A I T 3 5S+ 0 0 72 -2,-1.3 3,-0.4 1,-0.3 -1,-0.2 0.758 81.1 58.6 -71.7 -19.0 -28.8 5.4 34.6 33 39 A S T 3 5S+ 0 0 112 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.752 107.3 48.8 -75.1 -22.0 -29.2 1.8 33.2 34 40 A A T < 5S- 0 0 64 -3,-0.9 -1,-0.2 0, 0.0 -2,-0.2 0.521 116.4-113.4 -92.7 -6.3 -26.2 2.5 31.0 35 41 A G T > 5 + 0 0 22 -4,-0.5 3,-2.1 -3,-0.4 4,-0.2 0.701 67.2 144.9 79.6 20.6 -24.0 3.8 33.8 36 42 A D G > < + 0 0 38 -5,-1.9 3,-1.6 1,-0.3 6,-0.2 0.775 63.8 71.4 -58.9 -26.6 -23.8 7.4 32.5 37 43 A Q G 3 S+ 0 0 25 -6,-0.3 -1,-0.3 1,-0.3 -5,-0.1 0.529 92.9 55.8 -70.4 -5.9 -23.9 8.5 36.1 38 44 A F G < S+ 0 0 113 -3,-2.1 -1,-0.3 4,-0.1 -2,-0.2 0.376 78.3 117.2-104.8 1.3 -20.3 7.2 36.5 39 45 A K S X> S- 0 0 106 -3,-1.6 4,-2.6 -4,-0.2 3,-0.6 -0.437 73.4-122.9 -70.8 142.7 -18.8 9.2 33.7 40 46 A P H 3> S+ 0 0 96 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.861 109.8 56.0 -57.3 -35.9 -16.1 11.7 34.9 41 47 A E H 3> S+ 0 0 125 1,-0.2 4,-0.5 2,-0.2 5,-0.1 0.885 112.2 42.8 -66.0 -36.4 -18.0 14.7 33.4 42 48 A F H X> S+ 0 0 9 -3,-0.6 4,-2.5 -6,-0.2 3,-1.3 0.917 109.4 56.0 -73.1 -44.3 -21.1 13.9 35.3 43 49 A L H 3< S+ 0 0 58 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.801 98.6 64.2 -59.0 -28.4 -19.2 13.1 38.6 44 50 A A H 3< S+ 0 0 80 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.831 115.1 30.4 -60.7 -32.9 -17.7 16.6 38.3 45 51 A I H << S+ 0 0 29 -3,-1.3 -2,-0.2 -4,-0.5 -1,-0.2 0.740 137.7 23.9 -90.1 -33.9 -21.2 18.0 38.8 46 52 A A >< + 0 0 0 -4,-2.5 3,-2.3 1,-0.1 -1,-0.2 -0.736 63.2 179.3-143.8 75.2 -22.7 15.2 40.9 47 53 A P T 3 S+ 0 0 83 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.638 78.7 67.7 -66.9 -12.3 -20.0 13.3 42.8 48 54 A N T 3 S- 0 0 65 2,-0.2 3,-0.1 -5,-0.0 -5,-0.1 0.368 106.9-124.3 -84.6 3.5 -22.5 11.0 44.5 49 55 A N < + 0 0 52 -3,-2.3 2,-0.3 1,-0.2 -12,-0.1 0.740 70.0 114.2 64.1 28.2 -23.3 9.5 41.0 50 56 A K - 0 0 120 -4,-0.2 20,-0.2 2,-0.1 -1,-0.2 -0.953 57.5 -98.5-132.2 147.4 -27.0 10.2 41.1 51 57 A I S S+ 0 0 16 -2,-0.3 2,-0.1 -3,-0.1 20,-0.1 -0.700 79.3 64.6 -92.1 158.9 -29.5 12.3 39.3 52 58 A P + 0 0 5 0, 0.0 18,-0.9 0, 0.0 2,-0.3 0.553 60.8 147.0 -80.7 160.8 -31.0 14.9 39.5 53 59 A A E -BC 4 69A 0 -49,-1.2 -49,-3.0 16,-0.2 2,-0.3 -0.944 24.3-159.1-144.8 153.2 -28.3 17.5 39.3 54 60 A I E -BC 3 68A 0 14,-2.4 14,-2.6 -2,-0.3 2,-0.4 -0.936 12.5-153.1-128.4 157.5 -28.4 21.0 37.8 55 61 A V E -BC 2 67A 12 -53,-2.1 -53,-2.9 -2,-0.3 2,-0.8 -0.994 12.4-158.2-122.6 122.6 -26.0 23.6 36.6 56 62 A D E - C 0 66A 2 10,-2.9 10,-2.1 -2,-0.4 -2,-0.0 -0.907 9.5-176.8-100.2 108.2 -27.2 27.2 36.8 57 63 A H S S+ 0 0 105 -2,-0.8 -1,-0.1 1,-0.2 6,-0.1 0.482 79.1 50.6 -82.0 -5.5 -25.3 29.2 34.3 58 64 A Q S S+ 0 0 157 8,-0.1 -1,-0.2 4,-0.1 6,-0.1 -0.513 74.9 176.0-130.4 64.1 -26.9 32.5 35.4 59 65 A P > - 0 0 11 0, 0.0 3,-2.4 0, 0.0 6,-0.0 -0.356 43.6-111.9 -68.7 151.5 -26.6 32.6 39.2 60 66 A D T 3 S+ 0 0 131 1,-0.3 3,-0.1 -2,-0.0 21,-0.0 0.889 117.4 56.7 -52.0 -41.9 -27.9 35.7 40.9 61 67 A G T 3 S- 0 0 83 1,-0.2 -1,-0.3 3,-0.1 2,-0.1 0.694 104.0-135.1 -59.5 -16.8 -24.3 36.7 41.8 62 68 A G < + 0 0 46 -3,-2.4 -1,-0.2 1,-0.1 2,-0.2 -0.317 65.1 84.2 70.2-177.6 -23.2 36.6 38.2 63 69 A G S S+ 0 0 66 -2,-0.1 -1,-0.1 -3,-0.1 3,-0.1 -0.502 80.9 9.7 92.3-158.9 -19.9 34.7 37.9 64 70 A E S S- 0 0 175 -2,-0.2 -3,-0.1 1,-0.1 -2,-0.1 -0.150 83.5 -95.3 -62.7 149.4 -19.1 31.0 37.7 65 71 A A - 0 0 48 -7,-0.1 2,-0.5 -8,-0.1 -8,-0.2 -0.261 35.0-133.3 -59.6 147.8 -21.9 28.5 37.1 66 72 A I E -C 56 0A 67 -10,-2.1 -10,-2.9 -3,-0.1 2,-0.4 -0.941 17.3-161.2-108.2 123.6 -23.3 26.8 40.2 67 73 A S E -C 55 0A 62 -2,-0.5 2,-0.4 -12,-0.2 -12,-0.2 -0.863 10.4-176.5-105.6 141.9 -23.7 23.0 40.1 68 74 A I E -C 54 0A 24 -14,-2.6 -14,-2.4 -2,-0.4 2,-0.3 -0.993 10.8-174.0-140.8 129.4 -26.0 21.2 42.6 69 75 A F E +C 53 0A 68 -2,-0.4 -16,-0.2 -16,-0.2 4,-0.1 -0.755 51.5 68.2-112.0 171.7 -26.9 17.6 43.3 70 76 A E S > S- 0 0 91 -18,-0.9 4,-2.3 -2,-0.3 3,-0.3 0.721 72.1-125.4 81.3 113.5 -29.5 16.3 45.7 71 77 A S H > S+ 0 0 8 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.857 110.0 54.3 -54.3 -38.3 -33.1 16.9 44.8 72 78 A G H > S+ 0 0 11 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.912 109.9 45.7 -63.4 -44.0 -33.8 18.6 48.2 73 79 A A H > S+ 0 0 44 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.844 113.3 50.6 -65.1 -38.8 -30.9 21.0 47.8 74 80 A I H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.924 110.1 49.4 -66.2 -44.9 -32.0 21.8 44.2 75 81 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.917 113.3 46.6 -60.4 -44.0 -35.6 22.4 45.2 76 82 A L H X S+ 0 0 52 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.930 113.2 48.7 -64.4 -46.0 -34.5 24.8 48.0 77 83 A Y H X S+ 0 0 49 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.919 115.3 43.8 -59.9 -45.4 -32.0 26.6 45.7 78 84 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 6,-0.4 0.865 111.6 53.0 -70.1 -38.3 -34.6 27.1 43.0 79 85 A A H X>S+ 0 0 2 -4,-2.5 4,-1.8 -5,-0.3 5,-0.6 0.917 113.2 45.2 -62.4 -40.4 -37.4 28.1 45.4 80 86 A N H <5S+ 0 0 79 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.910 113.2 49.6 -68.5 -41.6 -35.0 30.7 46.8 81 87 A K H <5S+ 0 0 53 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.915 123.1 30.5 -64.0 -41.8 -34.0 32.0 43.4 82 88 A T H <5S- 0 0 40 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.643 97.0-130.5 -92.8 -19.0 -37.5 32.3 42.0 83 89 A G T <5 + 0 0 29 -4,-1.8 2,-0.3 1,-0.3 3,-0.2 0.657 67.3 125.4 71.3 19.6 -39.3 33.1 45.3 84 90 A R < + 0 0 112 -5,-0.6 -1,-0.3 -6,-0.4 -2,-0.2 -0.841 58.8 9.8-114.6 146.8 -41.9 30.4 44.4 85 91 A F S S+ 0 0 25 -2,-0.3 75,-2.7 73,-0.1 2,-0.3 0.652 108.7 76.2 66.2 24.0 -43.2 27.3 46.3 86 92 A L S S- 0 0 12 73,-0.2 7,-0.1 -7,-0.2 73,-0.0 -0.884 81.6-119.2-160.9 125.0 -41.6 28.1 49.6 87 93 A S - 0 0 20 -2,-0.3 -3,-0.1 5,-0.2 -4,-0.0 -0.275 3.6-150.1 -66.5 153.7 -42.9 30.7 52.0 88 94 A K S S+ 0 0 157 -5,-0.1 2,-0.4 5,-0.0 -1,-0.1 0.518 73.7 99.4 -94.5 -10.2 -40.8 33.7 53.1 89 95 A D S > S- 0 0 78 1,-0.1 4,-3.0 2,-0.0 5,-0.3 -0.657 78.1-133.8 -76.3 126.1 -42.6 33.7 56.5 90 96 A T H > S+ 0 0 103 -2,-0.4 4,-2.3 1,-0.2 5,-0.2 0.878 100.6 46.1 -52.7 -45.4 -40.4 31.9 59.1 91 97 A R H > S+ 0 0 204 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.950 117.6 40.6 -64.7 -51.0 -43.1 29.8 60.6 92 98 A E H > S+ 0 0 107 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.903 116.6 50.8 -63.9 -41.7 -44.7 28.6 57.3 93 99 A R H X S+ 0 0 61 -4,-3.0 4,-2.7 2,-0.2 -1,-0.2 0.893 108.6 51.0 -60.2 -44.0 -41.3 28.1 55.7 94 100 A T H X S+ 0 0 80 -4,-2.3 4,-2.4 -5,-0.3 -1,-0.2 0.899 110.1 49.8 -65.8 -40.6 -40.0 26.1 58.6 95 101 A E H X S+ 0 0 65 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.930 112.2 48.0 -63.4 -44.7 -43.0 23.8 58.4 96 102 A Q H X S+ 0 0 11 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.920 113.1 47.8 -59.2 -43.6 -42.6 23.3 54.7 97 103 A L H X S+ 0 0 31 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.867 105.1 58.8 -71.1 -35.8 -38.8 22.6 55.1 98 104 A Q H X S+ 0 0 98 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.935 110.2 44.0 -55.1 -45.0 -39.4 20.1 57.9 99 105 A W H X S+ 0 0 25 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.841 109.9 55.2 -74.1 -34.2 -41.6 18.1 55.5 100 106 A L H X S+ 0 0 5 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.941 111.1 45.4 -55.6 -52.1 -39.1 18.4 52.6 101 107 A F H X S+ 0 0 133 -4,-2.9 4,-2.3 2,-0.2 5,-0.3 0.896 109.1 55.9 -58.9 -40.0 -36.4 17.0 54.9 102 108 A W H X>S+ 0 0 47 -4,-2.1 4,-1.9 -5,-0.2 5,-1.5 0.921 109.7 48.0 -59.9 -40.3 -38.8 14.2 56.0 103 109 A Q H <>S+ 0 0 0 -4,-2.1 5,-2.8 3,-0.2 -2,-0.2 0.941 114.8 42.0 -64.0 -51.1 -39.3 13.3 52.4 104 110 A V H <5S+ 0 0 40 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.795 122.7 39.6 -72.6 -25.4 -35.6 13.2 51.4 105 111 A A H <5S+ 0 0 77 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.680 136.1 3.4 -95.1 -24.4 -34.5 11.4 54.6 106 112 A G T X5S+ 0 0 15 -4,-1.9 4,-2.4 -5,-0.3 5,-0.4 0.663 122.9 49.7-128.7 -57.8 -37.3 9.0 55.1 107 113 A F H > S+ 0 0 46 0, 0.0 4,-1.0 0, 0.0 -2,-0.2 0.930 117.6 41.2 -61.6 -41.2 -35.0 6.4 50.9 110 116 A M H X S+ 0 0 47 -4,-2.4 4,-2.1 2,-0.2 3,-0.4 0.912 114.5 49.0 -76.6 -41.0 -37.3 3.8 52.5 111 117 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 -5,-0.4 -1,-0.2 0.857 108.2 58.0 -62.9 -31.7 -39.8 3.5 49.6 112 118 A G H X S+ 0 0 18 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.818 105.0 48.6 -65.3 -32.0 -36.7 3.1 47.4 113 119 A Q H X S+ 0 0 73 -4,-1.0 4,-2.8 -3,-0.4 5,-0.2 0.874 109.0 54.0 -75.1 -36.5 -35.6 0.1 49.5 114 120 A N H X S+ 0 0 5 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.953 109.5 48.0 -55.2 -49.6 -39.2 -1.2 49.1 115 121 A H H < S+ 0 0 37 -4,-2.9 3,-0.4 1,-0.2 -2,-0.2 0.924 111.5 51.4 -57.3 -45.2 -38.8 -0.8 45.3 116 122 A H H >< S+ 0 0 77 -4,-2.0 3,-1.9 1,-0.2 -2,-0.2 0.940 109.1 47.1 -61.9 -48.0 -35.4 -2.6 45.5 117 123 A F H >< S+ 0 0 39 -4,-2.8 3,-1.4 1,-0.3 -1,-0.2 0.685 97.7 71.0 -76.1 -11.4 -36.6 -5.6 47.4 118 124 A N T 3< S+ 0 0 37 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.535 85.0 72.0 -74.1 -3.5 -39.6 -6.0 45.1 119 125 A R T < S+ 0 0 205 -3,-1.9 2,-0.3 -4,-0.2 -1,-0.2 0.465 93.8 69.4 -85.9 -2.3 -37.0 -7.1 42.5 120 126 A Y S < S- 0 0 92 -3,-1.4 5,-0.0 -4,-0.1 3,-0.0 -0.779 97.6 -97.3-113.0 157.7 -36.6 -10.4 44.4 121 127 A A >> - 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0 0 0 -4,-0.1 4,-2.1 -2,-0.1 3,-0.7 -0.842 55.0 -83.1-140.3 179.7 -45.0 23.9 48.1 160 166 A I H 3> S+ 0 0 0 -75,-2.7 4,-2.0 -2,-0.3 5,-0.1 0.747 123.2 65.0 -62.0 -20.6 -41.7 22.2 47.5 161 167 A A H 3> S+ 0 0 0 -76,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.945 106.5 41.4 -64.1 -46.5 -42.6 19.7 50.3 162 168 A D H <> S+ 0 0 0 -3,-0.7 4,-2.9 1,-0.2 -2,-0.2 0.892 112.6 54.1 -66.7 -42.1 -45.5 18.5 48.2 163 169 A I H < S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.887 109.3 49.5 -60.3 -38.3 -43.4 18.5 45.0 164 170 A A H < S+ 0 0 0 -4,-2.0 4,-0.4 -5,-0.2 -1,-0.2 0.885 116.6 40.7 -67.6 -39.2 -40.8 16.3 46.7 165 171 A V H >X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 3,-1.2 0.873 100.0 71.9 -79.3 -39.0 -43.4 13.8 48.0 166 172 A Y H 3X S+ 0 0 8 -4,-2.9 4,-2.6 1,-0.3 5,-0.2 0.859 92.1 52.4 -52.9 -48.2 -45.7 13.5 45.0 167 173 A P H 34 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 4,-0.2 0.810 116.3 42.9 -64.4 -23.5 -43.4 11.5 42.6 168 174 A W H X4 S+ 0 0 16 -3,-1.2 3,-1.2 -4,-0.4 -2,-0.2 0.882 114.0 48.2 -82.5 -45.4 -42.9 8.9 45.3 169 175 A A H >< S+ 0 0 0 -4,-2.7 3,-1.7 1,-0.3 -3,-0.2 0.821 101.9 65.7 -64.3 -30.6 -46.5 8.7 46.5 170 176 A K T 3< S+ 0 0 91 -4,-2.6 3,-0.4 -5,-0.3 -1,-0.3 0.717 95.9 60.2 -60.5 -22.0 -47.6 8.4 42.9 171 177 A C T X> + 0 0 32 -3,-1.2 4,-1.2 -5,-0.2 3,-1.0 0.198 65.9 121.7 -95.2 16.4 -45.8 5.1 42.9 172 178 A Y T <4> + 0 0 70 -3,-1.7 5,-2.5 1,-0.3 3,-0.3 0.817 69.8 57.5 -48.1 -39.9 -47.9 3.5 45.7 173 179 A E T >45S+ 0 0 154 -3,-0.4 3,-1.2 1,-0.2 -1,-0.3 0.895 105.6 49.9 -62.8 -38.6 -49.0 0.6 43.6 174 180 A H T <45S+ 0 0 112 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.770 108.6 53.9 -66.9 -27.8 -45.4 -0.4 42.9 175 181 A Q T 3<5S- 0 0 2 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.390 114.3-121.0 -86.4 1.3 -44.8 -0.2 46.7 176 182 A K T < 5 + 0 0 138 -3,-1.2 2,-0.4 1,-0.2 -3,-0.2 0.785 59.0 156.8 59.5 30.6 -47.7 -2.6 47.2 177 183 A I < - 0 0 13 -5,-2.5 2,-1.0 -6,-0.1 -1,-0.2 -0.716 44.2-134.9 -86.5 131.2 -49.4 0.1 49.3 178 184 A N > - 0 0 85 -2,-0.4 3,-2.0 1,-0.2 4,-0.2 -0.761 16.1-165.1 -84.9 103.5 -53.3 -0.1 49.7 179 185 A L G > S+ 0 0 12 -2,-1.0 3,-1.6 1,-0.3 7,-0.4 0.699 80.8 73.4 -68.6 -18.3 -54.2 3.5 49.1 180 186 A E G 3 S+ 0 0 118 1,-0.3 -1,-0.3 5,-0.1 -2,-0.0 0.728 88.8 62.6 -64.9 -21.2 -57.6 3.0 50.5 181 187 A D G < S+ 0 0 99 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.632 107.1 45.5 -74.7 -12.5 -55.9 2.8 53.9 182 188 A Y <> + 0 0 22 -3,-1.6 4,-2.2 -4,-0.2 3,-0.4 -0.608 65.7 167.5-133.0 71.7 -54.8 6.4 53.4 183 189 A P H > S+ 0 0 59 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.803 77.5 53.3 -65.0 -32.8 -57.8 8.4 52.2 184 190 A A H > S+ 0 0 19 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.865 109.5 49.3 -68.6 -37.1 -56.3 11.8 52.7 185 191 A V H > S+ 0 0 0 -3,-0.4 4,-2.9 2,-0.2 5,-0.2 0.920 109.5 53.0 -63.6 -44.2 -53.2 10.8 50.7 186 192 A K H X S+ 0 0 63 -4,-2.2 4,-2.3 -7,-0.4 -2,-0.2 0.926 110.9 45.3 -57.1 -48.4 -55.6 9.5 47.9 187 193 A K H X S+ 0 0 142 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.902 113.1 50.5 -64.4 -38.2 -57.4 12.9 47.7 188 194 A W H X S+ 0 0 4 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.907 110.0 50.1 -67.2 -39.7 -54.1 14.8 47.8 189 195 A L H X S+ 0 0 14 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.947 111.2 49.1 -60.5 -48.0 -52.7 12.6 45.0 190 196 A E H X S+ 0 0 90 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.862 111.4 50.4 -57.9 -40.7 -55.9 13.2 42.9 191 197 A K H >< S+ 0 0 77 -4,-2.0 3,-0.6 2,-0.2 4,-0.4 0.914 112.2 44.6 -65.6 -46.6 -55.6 17.0 43.6 192 198 A I H >< S+ 0 0 0 -4,-2.4 3,-1.2 1,-0.2 6,-0.3 0.851 105.8 62.2 -71.4 -31.8 -51.9 17.3 42.5 193 199 A Q H 3< S+ 0 0 103 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.790 97.6 59.6 -61.2 -27.3 -52.6 15.1 39.4 194 200 A Q T << S+ 0 0 137 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.666 79.3 106.2 -78.5 -16.0 -55.0 17.8 38.2 195 201 A R S X> S- 0 0 67 -3,-1.2 4,-1.9 -4,-0.4 3,-0.8 -0.457 72.3-136.4 -64.6 127.0 -52.3 20.5 38.1 196 202 A P H 3> S+ 0 0 105 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.850 104.4 56.6 -54.6 -35.6 -51.4 21.3 34.5 197 203 A A H 3> S+ 0 0 9 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.830 104.1 54.2 -66.3 -30.8 -47.6 21.3 35.5 198 204 A T H <> S+ 0 0 3 -3,-0.8 4,-2.3 -6,-0.3 -1,-0.2 0.960 110.0 45.7 -63.6 -47.4 -48.0 17.8 36.8 199 205 A Q H X S+ 0 0 108 -4,-1.9 4,-0.6 1,-0.2 -2,-0.2 0.894 113.3 51.5 -61.9 -38.2 -49.4 16.6 33.5 200 206 A A H >< S+ 0 0 43 -4,-2.2 3,-0.9 -5,-0.2 -1,-0.2 0.943 109.7 47.3 -66.0 -50.3 -46.7 18.5 31.7 201 207 A A H 3< S+ 0 0 11 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.894 116.4 44.9 -58.1 -41.1 -43.8 17.0 33.7 202 208 A Y H 3< 0 0 49 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.473 360.0 360.0 -85.4 -0.4 -45.3 13.5 33.2 203 209 A N << 0 0 186 -3,-0.9 -2,-0.1 -4,-0.6 -3,-0.1 0.887 360.0 360.0 -75.5 360.0 -46.0 14.0 29.5