==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 08-FEB-12 4DNA . COMPND 2 MOLECULE: PROBABLE GLUTATHIONE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SINORHIZOBIUM MELILOTI; . AUTHOR V.N.MALASHKEVICH,R.BHOSLE,R.TORO,R.SEIDEL,S.C.ALMO,NEW YORK . 922 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37445.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 651 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 76 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 139 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 67 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 233 25.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.2 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 5 1 3 2 0 0 0 1 3 4 0 1 1 0 0 1 0 1 0 0 0 1 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 6 4 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 . 6 3 8 5 4 1 1 2 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 . 4 4 0 2 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 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 3 A A 0 0 153 0, 0.0 2,-0.2 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0-152.9 -52.5 9.0 87.0 2 4 A F - 0 0 76 2,-0.1 130,-0.1 1,-0.1 131,-0.1 -0.507 360.0-110.3 -99.6 164.2 -50.3 11.6 85.2 3 5 A D S S+ 0 0 67 128,-0.3 2,-0.3 -2,-0.2 129,-0.2 0.925 102.8 11.3 -54.1 -48.9 -51.0 14.7 83.1 4 6 A Y E -a 132 0A 30 127,-2.0 129,-1.2 1,-0.1 3,-0.2 -0.860 60.0-138.7-128.7 162.1 -49.6 12.9 80.0 5 7 A D E S+ 0 0 55 23,-2.5 129,-2.2 -2,-0.3 2,-0.3 0.812 97.5 18.9 -81.6 -33.6 -48.6 9.4 79.1 6 8 A L E -ab 134 29A 0 22,-2.1 24,-2.3 127,-0.2 2,-0.4 -0.888 60.9-168.9-148.0 108.0 -45.5 10.7 77.3 7 9 A F E -ab 135 30A 1 127,-1.8 129,-2.5 -2,-0.3 2,-0.5 -0.831 12.9-161.2 -91.9 134.5 -43.7 14.0 77.4 8 10 A V E -ab 136 31A 0 22,-2.7 24,-1.8 -2,-0.4 2,-0.7 -0.970 3.8-155.2-115.9 116.2 -41.1 14.6 74.6 9 11 A I E +ab 137 32A 6 127,-3.1 129,-1.8 -2,-0.5 24,-0.1 -0.844 65.9 33.8 -94.4 113.8 -38.5 17.2 75.2 10 12 A G - 0 0 10 22,-2.1 23,-0.2 -2,-0.7 128,-0.1 0.288 63.2-138.7 113.4 123.5 -37.2 18.6 71.9 11 13 A G + 0 0 0 4,-0.1 27,-3.1 128,-0.1 28,-0.3 -0.116 64.3 108.6-105.6 34.8 -38.9 19.1 68.6 12 14 A G S > S- 0 0 14 126,-0.7 4,-2.8 26,-0.2 5,-0.3 -0.101 91.0 -64.1 -90.5-161.4 -36.3 17.9 66.2 13 15 A S H > S+ 0 0 20 25,-0.3 4,-2.0 1,-0.2 5,-0.2 0.923 132.8 43.0 -55.0 -54.8 -36.2 14.7 64.1 14 16 A G H > S+ 0 0 6 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.917 117.6 44.7 -57.2 -48.5 -36.1 12.3 67.0 15 17 A G H > S+ 0 0 0 123,-0.4 4,-3.2 2,-0.2 5,-0.2 0.890 111.8 50.2 -67.9 -43.1 -38.7 14.0 69.1 16 18 A V H X S+ 0 0 3 -4,-2.8 4,-2.8 2,-0.2 5,-0.4 0.934 112.0 47.5 -65.1 -47.1 -41.2 14.7 66.4 17 19 A R H X S+ 0 0 60 -4,-2.0 4,-3.2 -5,-0.3 5,-0.3 0.972 114.5 48.9 -53.3 -54.2 -41.2 11.1 65.2 18 20 A S H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.924 116.0 40.5 -51.1 -58.1 -41.6 10.0 68.8 19 21 A G H X S+ 0 0 0 -4,-3.2 4,-3.1 2,-0.2 5,-0.3 0.954 116.9 47.2 -58.5 -56.5 -44.5 12.3 69.6 20 22 A R H X S+ 0 0 74 -4,-2.8 4,-2.4 -5,-0.2 -2,-0.2 0.934 114.9 46.8 -54.0 -52.0 -46.4 11.9 66.3 21 23 A L H < S+ 0 0 50 -4,-3.2 -1,-0.2 -5,-0.4 -2,-0.2 0.956 115.8 44.1 -55.6 -53.8 -46.0 8.1 66.4 22 24 A A H ><>S+ 0 0 0 -4,-2.6 3,-1.3 -5,-0.3 5,-1.0 0.835 112.7 50.6 -62.5 -39.8 -47.1 7.8 70.0 23 25 A A H ><5S+ 0 0 5 -4,-3.1 3,-2.3 1,-0.3 4,-0.4 0.913 101.5 62.8 -63.5 -43.3 -50.0 10.2 69.8 24 26 A A T 3<5S+ 0 0 70 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.2 0.378 96.5 61.5 -64.5 4.0 -51.2 8.3 66.7 25 27 A L T < 5S- 0 0 84 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.095 125.1-101.1-111.4 18.3 -51.6 5.3 69.2 26 28 A G T < 5S+ 0 0 74 -3,-2.3 2,-0.4 78,-0.3 -3,-0.2 0.805 75.6 144.5 67.1 31.8 -54.2 7.2 71.3 27 29 A K < - 0 0 85 -5,-1.0 2,-0.9 -4,-0.4 -1,-0.2 -0.804 60.9-111.0 -98.2 141.9 -51.7 8.2 74.0 28 30 A K + 0 0 123 -2,-0.4 -23,-2.5 78,-0.1 -22,-2.1 -0.638 52.1 176.1 -65.5 106.3 -51.8 11.4 75.9 29 31 A V E -b 6 0A 6 -2,-0.9 78,-2.1 -24,-0.2 2,-0.3 -0.915 18.1-171.1-118.4 144.4 -48.6 13.0 74.4 30 32 A A E -bc 7 107A 0 -24,-2.3 -22,-2.7 -2,-0.4 2,-0.4 -0.993 4.6-169.0-130.4 145.0 -47.0 16.5 75.0 31 33 A I E -bc 8 108A 0 76,-2.4 78,-2.0 -2,-0.3 2,-0.5 -0.993 3.9-163.9-139.1 134.3 -44.1 18.1 73.1 32 34 A A E -bc 9 109A 3 -24,-1.8 -22,-2.1 -2,-0.4 2,-0.5 -0.957 5.1-177.0-120.7 125.1 -42.0 21.2 73.7 33 35 A E E - c 0 110A 23 76,-1.4 78,-0.6 -2,-0.5 4,-0.1 -0.986 13.1-160.5-119.5 127.6 -39.7 23.0 71.3 34 36 A E S S+ 0 0 106 -2,-0.5 78,-0.2 76,-0.2 76,-0.1 0.269 84.3 3.8 -84.6 8.9 -37.7 26.0 72.6 35 37 A F S S- 0 0 108 76,-0.2 2,-0.4 0, 0.0 -2,-0.1 0.138 122.1 -10.6-153.8 -89.8 -37.0 27.4 69.1 36 38 A R > - 0 0 45 74,-0.0 3,-1.4 0, 0.0 7,-0.2 -0.983 60.9-118.8-142.2 124.2 -38.4 26.0 65.8 37 39 A Y T 3 S+ 0 0 0 -2,-0.4 -25,-0.2 1,-0.2 60,-0.2 -0.312 96.3 49.5 -61.7 136.2 -40.2 22.7 65.2 38 40 A G T 3> S- 0 0 0 -27,-3.1 4,-1.0 59,-0.1 -25,-0.3 0.024 97.3-137.4 115.8 -24.1 -38.4 20.3 62.7 39 41 A G H <> - 0 0 10 -3,-1.4 4,-2.7 -28,-0.3 5,-0.3 0.017 45.8 -34.2 73.1-172.9 -35.1 20.6 64.6 40 42 A T H >>S+ 0 0 47 1,-0.2 4,-2.3 2,-0.2 5,-0.5 0.897 131.3 55.8 -48.5 -52.1 -31.5 21.1 63.2 41 43 A a H >5S+ 0 0 7 1,-0.2 6,-1.8 3,-0.2 4,-0.9 0.917 117.2 34.0 -53.1 -52.1 -31.9 19.0 60.1 42 44 A V H <5S+ 0 0 2 -4,-1.0 -1,-0.2 -3,-0.2 -2,-0.2 0.940 129.0 33.0 -66.3 -51.3 -34.9 21.0 58.8 43 45 A I H <5S- 0 0 10 -4,-2.7 -3,-0.2 -7,-0.2 -2,-0.2 0.919 140.1 -4.1 -83.6 -43.8 -33.9 24.4 60.0 44 46 A R H <5S+ 0 0 78 -4,-2.3 -3,-0.2 -5,-0.3 -1,-0.2 -0.139 121.4 49.2-149.0 40.4 -30.1 24.7 59.9 45 47 A G S X S+ 0 0 18 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.833 126.8 47.6 -46.8 -54.5 -29.4 18.7 56.1 47 49 A V H > S+ 0 0 9 -6,-1.8 4,-1.5 1,-0.2 3,-0.3 0.972 119.1 34.6 -56.0 -71.2 -32.3 20.5 54.4 48 50 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 3,-0.2 0.885 116.5 58.9 -54.1 -36.8 -30.9 24.0 54.1 49 51 A K H X S+ 0 0 17 -4,-3.1 4,-1.9 -8,-0.3 -2,-0.2 0.943 103.9 48.7 -56.8 -49.8 -27.5 22.6 53.6 50 52 A K H X S+ 0 0 12 -4,-2.6 4,-2.0 -3,-0.3 -1,-0.2 0.803 108.7 54.6 -65.1 -29.7 -28.4 20.6 50.5 51 53 A L H X S+ 0 0 2 -4,-1.5 4,-3.2 -3,-0.2 -1,-0.2 0.946 107.3 49.1 -65.7 -47.4 -30.2 23.6 49.0 52 54 A Y H X S+ 0 0 1 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.834 107.9 55.7 -63.0 -32.3 -27.0 25.8 49.3 53 55 A V H X S+ 0 0 0 -4,-1.9 4,-1.6 -5,-0.2 -1,-0.2 0.947 109.5 46.3 -60.8 -48.3 -25.1 22.9 47.7 54 56 A Y H >X S+ 0 0 37 -4,-2.0 4,-1.1 1,-0.2 3,-0.6 0.943 110.5 52.4 -59.9 -49.9 -27.5 23.2 44.8 55 57 A A H 3< S+ 0 0 0 -4,-3.2 3,-0.4 1,-0.2 4,-0.3 0.876 111.7 47.7 -50.8 -41.5 -27.2 26.9 44.7 56 58 A S H >< S+ 0 0 1 -4,-2.2 3,-0.7 1,-0.2 4,-0.5 0.759 101.6 64.5 -75.8 -25.3 -23.4 26.5 44.5 57 59 A Q H XX S+ 0 0 37 -4,-1.6 4,-1.4 -3,-0.6 3,-0.5 0.756 85.9 71.1 -71.3 -25.4 -23.5 23.9 41.8 58 60 A F H 3X S+ 0 0 2 -4,-1.1 4,-2.1 -3,-0.4 -1,-0.2 0.816 85.5 68.3 -62.9 -29.2 -24.9 26.2 39.1 59 61 A A H <> S+ 0 0 16 -3,-0.7 4,-1.3 -4,-0.3 -1,-0.2 0.940 104.6 42.1 -53.2 -49.1 -21.6 28.1 38.9 60 62 A E H <> S+ 0 0 39 -3,-0.5 4,-2.6 -4,-0.5 -1,-0.2 0.831 108.2 61.7 -68.1 -33.3 -20.1 25.0 37.4 61 63 A H H X S+ 0 0 32 -4,-1.4 4,-1.5 1,-0.2 -1,-0.2 0.880 101.1 53.2 -60.2 -39.5 -23.1 24.4 35.2 62 64 A F H < S+ 0 0 19 -4,-2.1 4,-0.4 -3,-0.2 3,-0.2 0.939 114.6 38.2 -64.0 -49.5 -22.6 27.8 33.5 63 65 A E H >< S+ 0 0 120 -4,-1.3 3,-1.2 1,-0.2 4,-0.5 0.884 113.7 57.0 -70.7 -35.4 -19.0 27.2 32.5 64 66 A D H >< S+ 0 0 13 -4,-2.6 3,-0.7 1,-0.2 -1,-0.2 0.800 95.7 65.3 -64.6 -29.1 -19.6 23.5 31.7 65 67 A A G ><>S+ 0 0 0 -4,-1.5 5,-1.5 -3,-0.2 3,-1.5 0.703 85.0 75.5 -66.5 -21.1 -22.3 24.4 29.2 66 68 A A G X 5S+ 0 0 58 -3,-1.2 3,-1.7 -4,-0.4 -1,-0.2 0.906 89.0 55.6 -59.6 -43.8 -19.8 26.1 26.9 67 69 A G G < 5S+ 0 0 24 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.518 102.2 60.2 -69.7 -5.9 -18.4 22.8 25.7 68 70 A F G < 5S- 0 0 0 -3,-1.5 -1,-0.3 -4,-0.2 476,-0.2 0.106 127.1 -89.8-109.0 18.9 -21.8 21.8 24.6 69 71 A G T < 5S+ 0 0 2 -3,-1.7 471,-3.4 1,-0.3 2,-0.3 0.562 87.6 127.4 87.4 8.6 -22.4 24.7 22.1 70 72 A W E < -F 539 0B 23 -5,-1.5 2,-0.5 469,-0.2 -1,-0.3 -0.743 42.2-163.8 -93.4 145.5 -24.0 27.1 24.6 71 73 A T E -F 538 0B 82 467,-2.2 467,-2.5 -2,-0.3 2,-0.5 -0.972 13.3-166.9-124.2 110.6 -22.8 30.6 25.2 72 74 A V E -F 537 0B 27 -2,-0.5 465,-0.2 465,-0.2 464,-0.1 -0.895 17.3-130.2-101.4 128.5 -24.2 31.9 28.4 73 75 A G - 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