==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-JUN-94 1GNE . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR K.LIM,J.X.HO,K.KEELING,G.L.GILLILAND,X.JI,F.RUKER,D.C.CARTER . 232 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12795.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 72.4 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 . 11 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 11 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 15.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 39.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 2 0 1 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 1 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 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 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 1 A S 0 0 72 0, 0.0 26,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 161.2 -1.3 9.9 37.2 2 2 A P - 0 0 19 0, 0.0 26,-2.9 0, 0.0 2,-0.4 -0.456 360.0-133.7 -67.1 135.6 -2.1 11.3 33.8 3 3 A I E -aB 28 58A 43 55,-2.6 55,-2.0 24,-0.2 2,-0.4 -0.849 21.9-167.1-104.3 139.0 -3.9 14.6 34.5 4 4 A L E -aB 29 57A 0 24,-2.0 26,-3.0 -2,-0.4 2,-0.4 -0.893 4.2-156.1-138.9 119.8 -7.2 15.6 32.7 5 5 A G E +aB 30 56A 0 51,-2.0 51,-0.9 -2,-0.4 2,-0.3 -0.665 28.5 125.6 -98.8 140.2 -9.0 18.9 32.5 6 6 A Y E -a 31 0A 19 24,-2.3 26,-3.5 -2,-0.4 2,-0.2 -0.891 55.7 -82.5-161.3-178.3 -12.7 19.6 31.8 7 7 A W E -a 32 0A 65 -2,-0.3 2,-2.7 24,-0.2 26,-0.2 -0.615 55.7 -94.6 -84.2 157.9 -15.7 21.5 33.1 8 8 A K S S+ 0 0 93 24,-1.6 2,-0.3 -2,-0.2 26,-0.1 -0.408 95.9 108.9 -78.6 62.1 -17.9 19.8 35.8 9 9 A I S S- 0 0 4 -2,-2.7 193,-0.2 1,-0.3 4,-0.2 -0.972 76.1-132.9-135.9 148.8 -20.0 18.6 32.9 10 10 A K S >> S+ 0 0 4 191,-2.8 4,-1.0 -2,-0.3 3,-0.8 0.963 72.0 118.2 -62.4 -67.8 -20.5 15.2 31.3 11 11 A G T 34 S- 0 0 4 191,-1.1 -1,-0.1 1,-0.2 192,-0.1 -0.298 84.7 -15.9 50.3-131.8 -20.0 16.8 27.9 12 12 A L T 34 S+ 0 0 61 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.737 135.7 53.6 -72.8 -35.5 -17.2 15.8 25.6 13 13 A V T X> S+ 0 0 0 -3,-0.8 4,-2.6 -4,-0.2 3,-0.9 0.680 76.7 92.8 -80.7 -28.5 -15.2 14.0 28.3 14 14 A Q H 3X S+ 0 0 2 -4,-1.0 4,-2.7 1,-0.3 -1,-0.2 0.805 89.4 48.7 -34.8 -46.6 -17.8 11.6 29.7 15 15 A P H 3> S+ 0 0 13 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.830 110.9 47.5 -65.9 -42.4 -16.6 8.8 27.3 16 16 A T H <> S+ 0 0 3 -3,-0.9 4,-2.7 -4,-0.3 3,-0.4 0.972 112.4 53.0 -65.9 -38.4 -12.8 9.3 28.1 17 17 A R H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.3 3,-0.3 0.917 110.9 45.7 -55.4 -52.7 -13.9 9.3 31.8 18 18 A L H X S+ 0 0 1 -4,-2.7 4,-2.1 1,-0.2 -1,-0.3 0.792 115.0 47.2 -54.0 -43.5 -15.8 6.0 31.3 19 19 A L H X S+ 0 0 0 -4,-1.8 4,-0.8 -3,-0.4 -1,-0.2 0.770 108.2 54.4 -71.4 -41.2 -12.8 4.5 29.4 20 20 A L H ><>S+ 0 0 0 -4,-2.7 5,-1.5 -3,-0.3 3,-0.7 0.957 111.2 48.8 -60.3 -40.9 -10.3 5.6 31.9 21 21 A E H ><5S+ 0 0 38 -4,-2.4 3,-3.5 1,-0.3 4,-0.5 0.957 106.6 51.3 -62.6 -66.7 -12.4 3.8 34.5 22 22 A Y H 3<5S+ 0 0 57 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.515 106.2 57.5 -48.8 -22.9 -12.8 0.5 32.7 23 23 A L T <<5S- 0 0 40 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.415 108.0-124.8 -87.8 -1.8 -9.1 0.2 32.2 24 24 A E T < 5 + 0 0 155 -3,-3.5 2,-0.6 -4,-0.2 -3,-0.2 0.956 54.7 162.2 50.8 53.7 -8.4 0.5 35.9 25 25 A E < - 0 0 44 -5,-1.5 -1,-0.2 -4,-0.5 2,-0.1 -0.908 42.7-127.4-111.1 121.0 -6.2 3.4 35.2 26 26 A K + 0 0 165 -2,-0.6 2,-0.3 -3,-0.1 -5,-0.0 -0.461 42.8 162.0 -63.1 124.9 -5.1 5.9 37.9 27 27 A Y - 0 0 14 -26,-0.2 2,-0.5 -2,-0.1 -24,-0.2 -0.952 30.8-144.0-144.1 149.2 -5.9 9.4 36.5 28 28 A E E -a 3 0A 99 -26,-2.9 -24,-2.0 -2,-0.3 2,-0.2 -0.981 19.3-143.9-120.1 127.7 -6.3 12.8 38.3 29 29 A E E -a 4 0A 34 -2,-0.5 2,-0.5 -26,-0.2 -24,-0.2 -0.560 8.9-154.6 -92.5 151.9 -8.9 15.1 37.0 30 30 A H E -a 5 0A 62 -26,-3.0 -24,-2.3 -2,-0.2 2,-0.7 -0.980 24.3-170.8-120.7 92.4 -8.7 18.9 36.8 31 31 A L E -a 6 0A 66 -2,-0.5 2,-0.3 -26,-0.2 -24,-0.2 -0.932 9.2-157.8-106.2 117.8 -12.3 19.9 37.0 32 32 A Y E -a 7 0A 2 -26,-3.5 -24,-1.6 -2,-0.7 2,-0.3 -0.630 12.1-147.7 -84.2 136.1 -13.2 23.6 36.3 33 33 A E > - 0 0 47 -2,-0.3 4,-0.7 -26,-0.2 -24,-0.0 -0.781 32.0 -94.5-107.2 156.8 -16.6 24.7 37.7 34 34 A R T 4 S+ 0 0 101 -2,-0.3 3,-0.4 2,-0.2 -2,-0.0 0.744 127.0 37.5 -35.3 -45.0 -18.9 27.4 36.2 35 35 A D T >4 S+ 0 0 118 1,-0.2 3,-0.7 2,-0.1 -1,-0.2 0.973 105.7 71.5 -73.8 -55.0 -17.4 30.2 38.3 36 36 A E T >> + 0 0 63 1,-0.3 3,-2.4 2,-0.1 4,-0.6 0.411 60.2 106.7 -35.0 -17.3 -13.9 28.8 38.1 37 37 A G H 3X + 0 0 28 -4,-0.7 4,-1.2 -3,-0.4 -1,-0.3 0.553 69.3 69.7 -48.1 -14.6 -13.5 29.8 34.4 38 38 A D H <> S+ 0 0 116 -3,-0.7 4,-1.1 2,-0.2 -1,-0.3 0.867 93.5 54.5 -63.3 -50.2 -11.2 32.5 35.6 39 39 A K H <> S+ 0 0 80 -3,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.693 102.8 61.5 -58.3 -31.6 -8.6 29.9 36.6 40 40 A W H X S+ 0 0 19 -4,-0.6 4,-2.8 2,-0.2 3,-0.4 0.974 95.6 54.5 -67.5 -60.5 -8.8 28.6 33.1 41 41 A R H < S+ 0 0 193 -4,-1.2 4,-0.4 1,-0.3 -2,-0.2 0.826 111.5 45.7 -41.2 -47.9 -7.6 31.7 31.1 42 42 A N H >< S+ 0 0 88 -4,-1.1 3,-0.9 1,-0.2 4,-0.5 0.842 117.8 41.1 -63.3 -56.1 -4.3 31.9 33.2 43 43 A K H >X S+ 0 0 81 -4,-1.3 4,-1.2 -3,-0.4 3,-0.7 0.733 95.5 87.2 -70.3 -11.0 -3.5 28.2 33.0 44 44 A K T 3< S+ 0 0 57 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.684 103.8 23.5 -56.3 -31.1 -4.6 28.3 29.4 45 45 A F T <4 S+ 0 0 143 -3,-0.9 3,-0.3 -4,-0.4 -1,-0.3 0.469 115.8 65.7-115.6 -5.3 -1.1 29.4 28.3 46 46 A E T <4 S+ 0 0 126 -3,-0.7 2,-2.5 -4,-0.5 -2,-0.2 0.954 78.7 70.0 -86.2 -49.8 1.1 28.1 31.1 47 47 A L S < S- 0 0 47 -4,-1.2 -1,-0.2 1,-0.2 -4,-0.1 -0.071 107.6-104.1 -76.8 43.5 1.1 24.3 31.3 48 48 A G + 0 0 48 -2,-2.5 -1,-0.2 -3,-0.3 -2,-0.1 0.757 61.9 162.1 39.7 43.2 3.0 23.9 28.1 49 49 A L - 0 0 28 -5,-0.1 -1,-0.1 1,-0.1 15,-0.1 -0.288 33.6-152.6 -76.5 165.2 0.2 22.9 25.8 50 50 A E S S+ 0 0 170 13,-0.1 -1,-0.1 1,-0.1 14,-0.1 0.596 95.5 22.3-107.7 -34.2 0.6 23.1 22.0 51 51 A F S S- 0 0 148 2,-0.1 15,-0.2 15,-0.0 -1,-0.1 -0.611 89.7-150.2-131.2 66.7 -3.1 23.6 21.0 52 52 A P + 0 0 40 0, 0.0 2,-0.3 0, 0.0 13,-0.1 -0.198 45.0 123.0 -54.2 108.3 -4.4 25.0 24.3 53 53 A N - 0 0 76 13,-0.0 -2,-0.1 0, 0.0 0, 0.0 -0.929 57.2 -70.4-158.5 165.8 -8.0 23.9 24.5 54 54 A L S S+ 0 0 15 -2,-0.3 -48,-0.1 1,-0.2 13,-0.1 -0.989 103.7 49.3-116.9 133.0 -10.3 21.8 26.8 55 55 A P S S- 0 0 3 0, 0.0 11,-0.4 0, 0.0 2,-0.3 0.237 79.8-177.0 -85.5 147.5 -10.3 19.0 27.4 56 56 A Y E -B 5 0A 0 -51,-0.9 -51,-2.0 9,-0.2 2,-0.5 -0.817 16.7-155.7-111.8 153.0 -6.6 18.6 28.1 57 57 A Y E -BC 4 64A 2 7,-2.7 7,-2.5 -2,-0.3 2,-0.3 -0.880 8.7-173.2-136.8 109.5 -4.5 15.6 28.9 58 58 A I E +BC 3 63A 30 -55,-2.0 -55,-2.6 -2,-0.5 2,-0.3 -0.612 17.2 153.1 -97.8 139.0 -1.2 15.9 30.7 59 59 A D - 0 0 49 3,-1.0 -2,-0.0 -2,-0.3 -55,-0.0 -0.867 59.8 -86.6-150.3 179.7 1.0 12.8 31.1 60 60 A G S S+ 0 0 76 -2,-0.3 -1,-0.2 3,-0.0 0, 0.0 1.000 122.0 8.2 -62.2 -61.9 4.8 12.3 31.5 61 61 A D S S+ 0 0 158 -3,-0.1 -2,-0.1 2,-0.0 0, 0.0 0.989 119.6 63.4 -81.8 -77.3 5.4 12.3 27.8 62 62 A V - 0 0 31 -4,-0.1 -3,-1.0 1,-0.0 2,-0.4 -0.188 51.6-172.9 -57.5 140.8 2.3 13.3 25.9 63 63 A K E +C 58 0A 91 -5,-0.2 2,-0.3 2,-0.0 -5,-0.2 -0.939 31.1 171.4-139.8 97.9 0.8 16.8 26.4 64 64 A L E +C 57 0A 38 -7,-2.5 -7,-2.7 -2,-0.4 2,-0.2 -0.761 28.7 177.7-120.2 159.9 -2.5 16.6 24.5 65 65 A T + 0 0 12 -2,-0.3 -9,-0.2 -9,-0.3 -11,-0.1 -0.798 43.2 82.0-139.4-176.9 -5.7 18.3 23.7 66 66 A Q S > S- 0 0 100 -11,-0.4 4,-2.0 -2,-0.2 5,-0.2 0.880 71.6-115.4 71.0 114.3 -8.7 17.4 21.4 67 67 A S H > S+ 0 0 11 1,-0.2 4,-2.0 2,-0.2 3,-0.2 0.779 114.0 42.9 -45.0 -46.1 -11.4 15.0 22.5 68 68 A M H > S+ 0 0 43 1,-0.2 4,-2.8 2,-0.2 5,-0.4 0.961 110.7 56.5 -69.6 -48.6 -10.7 12.3 20.0 69 69 A A H > S+ 0 0 40 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.814 109.8 47.3 -46.6 -39.5 -6.9 12.6 20.4 70 70 A I H X S+ 0 0 0 -4,-2.0 4,-1.6 -3,-0.2 -1,-0.3 0.944 115.4 41.9 -69.4 -54.3 -7.3 11.9 24.2 71 71 A I H >X S+ 0 0 1 -4,-2.0 4,-2.2 2,-0.2 3,-0.6 0.953 115.4 48.5 -64.1 -48.2 -9.7 8.9 23.9 72 72 A R H 3X S+ 0 0 61 -4,-2.8 4,-2.2 1,-0.3 5,-0.2 0.890 107.8 58.0 -61.0 -34.2 -7.8 7.3 21.0 73 73 A Y H 3X S+ 0 0 57 -4,-1.7 4,-1.9 -5,-0.4 -1,-0.3 0.820 107.5 45.5 -65.0 -39.6 -4.5 7.8 23.0 74 74 A I H S+ 0 0 0 -4,-2.2 5,-2.8 1,-0.2 6,-0.6 0.671 113.5 53.2 -60.7 -25.8 -7.2 2.9 23.9 76 76 A D H ><5S+ 0 0 91 -4,-2.2 3,-1.2 -5,-0.3 -1,-0.2 0.887 104.2 54.5 -76.3 -45.5 -4.1 2.9 21.6 77 77 A K H 3<5S+ 0 0 128 -4,-1.9 -2,-0.2 -3,-0.3 -1,-0.2 0.867 113.4 46.3 -49.7 -34.5 -1.8 2.6 24.6 78 78 A H T 3<5S- 0 0 75 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.402 117.0-109.2 -96.9 -3.6 -3.9 -0.4 25.5 79 79 A N T < 5S+ 0 0 149 -3,-1.2 3,-0.5 -4,-0.2 -3,-0.2 0.501 84.2 117.3 81.3 26.7 -4.1 -2.1 22.0 80 80 A M < + 0 0 31 -5,-2.8 -4,-0.2 1,-0.2 3,-0.1 0.739 48.0 80.4 -98.7 -25.1 -7.8 -1.4 21.5 81 81 A L S S- 0 0 8 -6,-0.6 -1,-0.2 -9,-0.2 10,-0.2 0.608 106.3 -86.7 -61.7 -20.5 -7.7 0.8 18.3 82 82 A G - 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