==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 10-JAN-13 4IQ1 . COMPND 2 MOLECULE: GLUTATHIONE TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MANNHEIMIA HAEMOLYTICA PHL213; . AUTHOR Y.PATSKOVSKY,R.TORO,R.BHOSLE,B.HILLERICH,R.D.SEIDEL,E.WASHIN . 634 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 471 74.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 4.1 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 . 3 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 . 33 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 295 46.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.5 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 3 0 2 0 0 4 3 4 0 0 3 0 6 0 0 0 0 0 0 0 0 2 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 4 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 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 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 0 A S 0 0 116 0, 0.0 59,-0.3 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 171.0 -12.3 8.0 32.4 2 1 A M - 0 0 10 27,-0.4 29,-2.6 57,-0.1 2,-0.4 -0.416 360.0-154.1 -76.1 151.8 -15.2 7.5 34.8 3 2 A K E -aB 31 58A 67 55,-2.2 55,-2.9 27,-0.2 2,-0.5 -0.997 1.4-156.7-128.7 134.5 -16.6 10.4 36.8 4 3 A L E -aB 32 57A 0 27,-2.6 29,-3.4 -2,-0.4 2,-0.5 -0.949 2.1-158.2-112.4 124.6 -18.4 10.2 40.1 5 4 A Y E +aB 33 56A 21 51,-2.9 51,-1.7 -2,-0.5 2,-0.3 -0.882 31.1 157.7 -94.8 127.7 -20.8 12.9 41.3 6 5 A G E -a 34 0A 0 27,-2.2 29,-2.6 -2,-0.5 2,-0.5 -0.991 45.5-120.9-151.1 155.8 -21.2 12.8 45.1 7 6 A L > - 0 0 26 -2,-0.3 3,-2.0 27,-0.2 5,-0.2 -0.876 50.2-104.7 -95.7 128.9 -22.1 14.7 48.2 8 7 A T T 3 S+ 0 0 71 -2,-0.5 3,-0.1 27,-0.4 195,-0.0 -0.313 100.8 6.0 -60.4 135.5 -19.2 14.8 50.5 9 8 A G T 3 S+ 0 0 10 1,-0.2 -1,-0.3 2,-0.0 163,-0.1 0.476 106.7 113.4 71.9 6.0 -19.6 12.5 53.5 10 9 A A S X S- 0 0 21 -3,-2.0 3,-2.1 1,-0.0 4,-0.3 -0.176 93.3 -75.8 -94.7-169.4 -22.9 11.0 52.2 11 10 A C T > S+ 0 0 16 1,-0.3 3,-2.0 2,-0.2 157,-0.1 0.804 124.5 75.2 -62.3 -22.2 -23.6 7.5 50.9 12 11 A S T 3> S+ 0 0 0 1,-0.3 4,-1.6 -5,-0.2 -1,-0.3 0.635 73.9 81.9 -65.5 -13.4 -21.6 8.4 47.7 13 12 A F H <> S+ 0 0 0 -3,-2.1 4,-2.8 -6,-0.2 -1,-0.3 0.861 85.0 61.4 -51.8 -37.3 -18.5 8.1 49.9 14 13 A V H <> S+ 0 0 0 -3,-2.0 4,-2.2 -4,-0.3 -1,-0.2 0.952 106.5 38.5 -67.5 -51.3 -18.7 4.3 49.3 15 14 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.814 113.5 59.6 -69.1 -21.6 -18.4 4.3 45.4 16 15 A H H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.957 106.9 45.6 -63.9 -47.0 -15.8 7.0 45.9 17 16 A V H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.919 110.3 55.1 -59.6 -42.8 -13.8 4.6 48.0 18 17 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.931 108.8 46.9 -54.6 -47.7 -14.4 1.9 45.4 19 18 A L H X S+ 0 0 3 -4,-2.5 4,-2.9 2,-0.2 -1,-0.2 0.868 110.2 52.7 -65.5 -35.4 -12.9 4.1 42.6 20 19 A E H X S+ 0 0 4 -4,-2.0 4,-2.9 2,-0.2 -1,-0.2 0.913 109.4 49.2 -67.7 -40.4 -10.0 5.0 44.7 21 20 A W H X S+ 0 0 1 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.886 110.8 49.9 -61.0 -39.9 -9.3 1.2 45.3 22 21 A V H X S+ 0 0 4 -4,-2.2 4,-2.6 2,-0.2 6,-0.9 0.918 112.2 49.6 -63.0 -44.8 -9.6 0.7 41.5 23 22 A K H X S+ 0 0 78 -4,-2.9 4,-0.9 4,-0.2 -2,-0.2 0.942 118.1 38.3 -55.2 -53.9 -7.1 3.6 41.1 24 23 A L H < S+ 0 0 76 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.818 128.3 30.9 -67.5 -36.3 -4.7 2.1 43.6 25 24 A R H < S+ 0 0 94 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.716 131.1 29.6-102.7 -26.0 -5.1 -1.6 42.7 26 25 A A H < S- 0 0 25 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.2 0.238 97.9-122.8-121.3 8.9 -5.8 -1.5 39.0 27 26 A N < + 0 0 149 -4,-0.9 2,-0.6 -5,-0.2 -4,-0.2 0.759 64.8 135.5 57.9 31.0 -4.0 1.7 38.0 28 27 A Q - 0 0 79 -6,-0.9 -1,-0.2 -9,-0.2 -2,-0.1 -0.947 42.4-150.3-114.1 114.4 -7.1 3.4 36.5 29 28 A D - 0 0 86 -2,-0.6 -27,-0.4 -6,-0.1 2,-0.3 -0.276 16.1-174.3 -77.6 166.5 -7.6 7.1 37.5 30 29 A Y - 0 0 21 -29,-0.1 2,-0.4 -2,-0.0 -27,-0.2 -0.923 22.3-109.7-150.3 171.5 -11.1 8.7 37.7 31 30 A A E -a 3 0A 39 -29,-2.6 -27,-2.6 -2,-0.3 2,-0.5 -0.889 21.0-157.7-111.1 142.9 -12.7 12.1 38.3 32 31 A F E -a 4 0A 51 -2,-0.4 2,-0.6 -29,-0.2 -27,-0.2 -0.984 4.5-169.9-119.3 123.3 -14.6 13.2 41.4 33 32 A Q E -a 5 0A 58 -29,-3.4 -27,-2.2 -2,-0.5 2,-0.4 -0.944 12.3-151.2-112.0 111.5 -17.2 16.0 41.3 34 33 A A E -a 6 0A 58 -2,-0.6 2,-0.3 -29,-0.2 -27,-0.2 -0.633 19.7-162.7 -73.1 131.2 -18.4 17.1 44.8 35 34 A V - 0 0 12 -29,-2.6 -27,-0.4 -2,-0.4 2,-0.2 -0.861 10.3-133.0-117.7 151.4 -21.9 18.5 44.4 36 35 A S > - 0 0 51 -2,-0.3 4,-1.7 -29,-0.1 5,-0.1 -0.610 30.0-108.1 -95.8 164.6 -23.9 20.6 46.7 37 36 A R T 4 S+ 0 0 182 -2,-0.2 4,-0.2 1,-0.2 -1,-0.1 0.822 123.3 49.3 -57.9 -32.1 -27.5 20.0 47.8 38 37 A E T >4 S+ 0 0 129 1,-0.2 3,-1.7 2,-0.2 4,-0.5 0.915 104.9 55.9 -74.7 -44.5 -28.5 23.0 45.6 39 38 A F G >4 S+ 0 0 48 1,-0.3 3,-1.1 2,-0.2 6,-0.5 0.840 102.4 57.2 -55.9 -34.8 -26.5 21.7 42.5 40 39 A I G 3< S+ 0 0 29 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.567 105.8 50.7 -77.0 -7.4 -28.5 18.4 42.6 41 40 A K G < S+ 0 0 149 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.442 93.8 114.6 -95.1 -7.0 -31.7 20.5 42.4 42 41 A S S <> S- 0 0 31 -3,-1.1 4,-2.4 -4,-0.5 5,-0.2 -0.150 76.6-122.4 -70.0 157.9 -30.2 22.3 39.3 43 42 A A H > S+ 0 0 86 1,-0.2 4,-0.9 2,-0.2 -1,-0.1 0.842 113.2 53.1 -61.1 -39.3 -31.4 22.2 35.7 44 43 A E H > S+ 0 0 136 2,-0.2 4,-0.7 1,-0.1 -1,-0.2 0.911 113.3 41.5 -66.8 -42.2 -28.0 21.1 34.6 45 44 A Y H >> S+ 0 0 1 -6,-0.5 4,-2.9 1,-0.2 3,-1.5 0.958 109.4 56.1 -71.9 -49.9 -27.9 18.1 37.0 46 45 A L H 3< S+ 0 0 76 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.724 102.9 59.4 -53.0 -23.8 -31.5 17.0 36.6 47 46 A A H 3< S+ 0 0 86 -4,-0.9 -1,-0.3 2,-0.2 -2,-0.2 0.775 112.8 36.8 -75.6 -31.3 -30.7 16.7 32.8 48 47 A L H << S+ 0 0 67 -3,-1.5 -2,-0.2 -4,-0.7 -1,-0.1 0.863 136.6 20.2 -79.3 -43.9 -28.0 14.2 33.5 49 48 A N >< - 0 0 4 -4,-2.9 3,-3.5 1,-0.1 -1,-0.2 -0.771 63.2-171.9-135.5 84.9 -29.8 12.5 36.4 50 49 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.720 87.3 66.0 -56.1 -21.2 -33.6 13.0 36.4 51 50 A R T 3 S- 0 0 55 2,-0.1 3,-0.1 -3,-0.1 -5,-0.1 0.712 95.8-144.9 -69.3 -19.0 -33.7 11.3 39.8 52 51 A G < + 0 0 20 -3,-3.5 2,-0.3 1,-0.2 -6,-0.1 0.874 55.6 120.3 55.1 42.3 -31.7 14.2 41.2 53 52 A N - 0 0 41 -4,-0.2 -1,-0.2 2,-0.1 -2,-0.1 -0.791 54.3 -91.4-126.5 166.2 -29.8 12.0 43.6 54 53 A V S S+ 0 0 21 -2,-0.3 -43,-0.1 -3,-0.1 2,-0.1 -0.950 84.2 54.6-124.7 156.5 -26.2 10.9 44.3 55 54 A P + 0 0 5 0, 0.0 11,-0.6 0, 0.0 2,-0.4 0.453 61.3 171.5 -75.4 159.3 -24.2 9.0 43.7 56 55 A L E -BC 5 65A 2 -51,-1.7 -51,-2.9 9,-0.2 2,-0.5 -0.991 13.8-163.4-129.9 125.3 -24.0 9.2 39.9 57 56 A L E -BC 4 64A 0 7,-2.9 7,-3.4 -2,-0.4 2,-0.5 -0.950 2.8-164.1-103.4 122.9 -21.3 7.4 37.9 58 57 A V E +BC 3 63A 32 -55,-2.9 -55,-2.2 -2,-0.5 2,-0.4 -0.961 14.4 169.7-104.6 118.7 -20.7 8.5 34.3 59 58 A D E > - C 0 62A 27 3,-2.9 3,-1.5 -2,-0.5 2,-0.3 -0.836 68.3 -59.8-127.1 91.2 -18.7 6.0 32.2 60 59 A G T 3 S- 0 0 57 -2,-0.4 -1,-0.1 -59,-0.3 0, 0.0 -0.534 121.9 -15.3 67.6-129.9 -18.9 7.2 28.6 61 60 A D T 3 S+ 0 0 154 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.3 0.219 116.8 103.7 -89.6 19.0 -22.6 7.2 27.6 62 61 A L E < -C 59 0A 9 -3,-1.5 -3,-2.9 2,-0.0 2,-0.6 -0.906 48.9-174.8 -96.5 120.4 -23.4 5.1 30.7 63 62 A A E -C 58 0A 49 -2,-0.6 2,-0.5 -5,-0.2 -5,-0.2 -0.937 13.8-174.3-113.4 103.8 -25.0 7.2 33.5 64 63 A L E -C 57 0A 2 -7,-3.4 -7,-2.9 -2,-0.6 2,-0.2 -0.865 9.4-177.4-111.3 126.8 -25.4 4.8 36.5 65 64 A T E +C 56 0A 3 -2,-0.5 -9,-0.2 -9,-0.2 4,-0.1 -0.570 42.0 68.7-107.7 176.5 -27.1 5.5 39.8 66 65 A Q > - 0 0 13 -11,-0.6 4,-2.6 -2,-0.2 5,-0.2 0.796 69.7-120.3 81.2 124.0 -27.5 3.4 43.0 67 66 A N H > S+ 0 0 5 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.879 110.7 48.4 -57.3 -45.9 -24.7 2.6 45.2 68 67 A Q H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.894 111.7 48.0 -64.0 -42.7 -25.0 -1.2 44.8 69 68 A A H > S+ 0 0 1 -3,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.931 111.9 51.9 -63.4 -44.7 -25.3 -1.2 41.0 70 69 A I H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.951 113.5 42.1 -57.3 -53.0 -22.2 1.1 40.9 71 70 A V H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.881 114.2 50.1 -68.1 -37.2 -20.0 -1.1 43.0 72 71 A H H X S+ 0 0 23 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.914 111.0 52.0 -62.6 -39.8 -21.2 -4.4 41.4 73 72 A Y H X S+ 0 0 7 -4,-2.7 4,-2.1 -5,-0.2 -2,-0.2 0.951 111.8 44.8 -60.9 -49.1 -20.4 -2.8 38.0 74 73 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.876 110.2 55.4 -63.8 -37.6 -16.9 -1.8 39.1 75 74 A D H < S+ 0 0 8 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.875 108.5 48.4 -60.0 -40.4 -16.3 -5.3 40.6 76 75 A E H < S+ 0 0 82 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.918 115.7 43.9 -63.5 -45.5 -17.2 -6.9 37.3 77 76 A L H < S+ 0 0 63 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.830 129.1 25.8 -69.1 -34.7 -14.9 -4.5 35.4 78 77 A Y >< + 0 0 42 -4,-2.5 3,-1.4 -5,-0.2 5,-0.4 -0.583 63.2 160.1-133.1 68.0 -12.0 -4.9 38.0 79 78 A P G > S+ 0 0 60 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.821 75.5 65.3 -62.2 -27.4 -12.2 -8.2 39.8 80 79 A E G 3 S+ 0 0 103 1,-0.3 -5,-0.1 -3,-0.1 -2,-0.0 0.776 88.5 68.4 -66.5 -25.1 -8.6 -7.9 40.8 81 80 A A G < S- 0 0 0 -3,-1.4 -1,-0.3 -7,-0.2 4,-0.1 0.586 93.2-146.0 -68.9 -13.3 -9.5 -4.9 42.9 82 81 A K X + 0 0 60 -3,-1.7 3,-2.3 -4,-0.2 76,-0.1 0.875 29.7 171.6 49.1 48.4 -11.4 -7.2 45.3 83 82 A L T 3 S+ 0 0 0 -5,-0.4 78,-2.6 1,-0.3 -1,-0.1 0.800 76.7 49.6 -60.2 -29.7 -14.0 -4.5 46.0 84 83 A F T 3 S- 0 0 2 2,-0.4 73,-0.3 76,-0.2 -1,-0.3 0.238 123.9-101.2 -93.2 11.7 -16.1 -7.1 47.9 85 84 A G S < S+ 0 0 0 -3,-2.3 73,-0.6 74,-0.3 2,-0.3 0.490 96.2 37.4 90.8 -1.1 -13.2 -8.3 50.1 86 85 A S - 0 0 14 71,-0.1 -2,-0.4 70,-0.1 -1,-0.1 -0.983 66.7-131.3-167.7 163.6 -12.6 -11.4 48.0 87 86 A K S S+ 0 0 142 -2,-0.3 2,-0.3 -5,-0.1 -1,-0.1 0.547 78.2 95.6 -98.0 -11.8 -12.5 -12.9 44.5 88 87 A T S > S- 0 0 73 1,-0.1 4,-2.6 4,-0.0 5,-0.3 -0.616 77.2-126.1 -90.7 143.0 -14.6 -16.0 45.2 89 88 A A H > S+ 0 0 23 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 0.862 105.8 46.7 -48.4 -50.2 -18.4 -16.1 44.6 90 89 A R H > S+ 0 0 109 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.903 115.3 44.4 -65.3 -44.3 -19.4 -17.2 48.2 91 90 A D H > S+ 0 0 46 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.871 113.1 51.6 -69.3 -38.8 -17.2 -14.7 50.0 92 91 A K H X S+ 0 0 17 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.875 109.1 51.2 -62.2 -38.9 -18.2 -11.8 47.7 93 92 A A H X S+ 0 0 5 -4,-1.9 4,-2.4 -5,-0.3 -2,-0.2 0.896 106.0 54.3 -68.0 -41.1 -21.9 -12.6 48.2 94 93 A K H X S+ 0 0 104 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.907 111.9 45.0 -57.5 -41.5 -21.5 -12.5 52.0 95 94 A A H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.880 110.7 53.6 -72.0 -37.1 -20.0 -9.1 51.7 96 95 A A H X S+ 0 0 2 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.827 103.2 58.4 -66.3 -32.5 -22.7 -8.0 49.3 97 96 A R H X S+ 0 0 41 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.945 108.4 45.3 -53.8 -50.2 -25.3 -9.2 51.9 98 97 A W H X S+ 0 0 9 -4,-1.5 4,-2.9 57,-0.2 5,-0.2 0.932 111.0 52.7 -64.7 -42.6 -23.7 -6.7 54.4 99 98 A L H X S+ 0 0 0 -4,-2.4 4,-3.2 1,-0.2 -1,-0.2 0.931 111.7 46.2 -55.2 -46.0 -23.7 -3.9 51.7 100 99 A A H X>S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 5,-0.8 0.905 111.4 51.6 -68.1 -41.5 -27.4 -4.5 51.0 101 100 A F H X>S+ 0 0 4 -4,-2.7 5,-2.7 3,-0.2 4,-1.3 0.945 115.2 42.3 -55.9 -49.1 -28.2 -4.6 54.7 102 101 A F H <>S+ 0 0 1 -4,-2.9 5,-2.6 3,-0.2 -2,-0.2 0.940 122.0 40.1 -65.7 -45.8 -26.4 -1.3 55.2 103 102 A N H <5S+ 0 0 16 -4,-3.2 -2,-0.2 -5,-0.2 5,-0.2 0.891 128.0 26.2 -70.4 -45.7 -27.8 0.4 52.0 104 103 A S H <5S+ 0 0 9 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.1 0.830 134.5 24.1 -92.3 -36.0 -31.5 -0.9 52.1 105 104 A D T X>>4 S+ 0 0 62 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.865 96.3 59.4 -57.0 -40.5 -33.2 4.0 55.7 109 108 A S H << S+ 0 0 2 -4,-1.1 -1,-0.3 -3,-0.8 4,-0.3 0.781 102.5 55.3 -62.2 -24.5 -33.5 4.3 59.5 110 109 A F H XX S+ 0 0 0 -3,-1.3 3,-1.5 -4,-0.9 4,-1.1 0.720 83.8 87.6 -74.5 -24.0 -31.3 7.5 59.2 111 110 A V H XX S+ 0 0 60 -3,-1.2 4,-2.9 -4,-0.7 3,-1.3 0.886 85.7 49.7 -48.5 -50.8 -33.7 9.2 56.8 112 111 A P H 34 S+ 0 0 28 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.738 106.1 58.6 -62.5 -21.2 -36.0 10.9 59.4 113 112 A L H <4 S+ 0 0 36 -3,-1.5 -2,-0.2 -4,-0.3 3,-0.2 0.744 115.5 34.7 -77.5 -23.9 -33.0 12.2 61.3 114 113 A F H << S+ 0 0 110 -3,-1.3 2,-0.3 -4,-1.1 -1,-0.1 0.766 136.3 18.0 -96.3 -34.2 -31.8 14.1 58.1 115 114 A R S < S- 0 0 187 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.1 -0.849 79.2-142.3-143.9 102.5 -35.2 15.0 56.8 116 115 A L - 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