==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 19-APR-12 4EQR . COMPND 2 MOLECULE: COENZYME A DISULFIDE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR B.D.WALLACE,J.S.EDWARDS,J.R.WALLEN,A.CLAIBORNE,M.R.REDINBO . 874 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35496.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 609 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 83 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 138 15.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 81 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 172 19.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 1.9 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 2 0 1 3 2 0 2 2 3 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 5 7 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 PARALLEL BRIDGES PER LADDER . 6 2 4 2 2 8 0 0 2 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 . 6 4 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 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 2 A P 0 0 61 0, 0.0 2,-0.6 0, 0.0 26,-0.0 0.000 360.0 360.0 360.0 155.1 25.9 -14.3 -17.5 2 3 A K - 0 0 43 24,-0.2 104,-3.1 26,-0.1 105,-2.1 -0.673 360.0-160.3 -75.6 121.1 27.6 -11.6 -19.6 3 4 A I E -ab 28 107A 0 24,-3.1 26,-2.6 -2,-0.6 2,-0.4 -0.896 14.8-172.3-113.0 127.2 26.5 -8.3 -18.1 4 5 A V E -ab 29 108A 0 103,-2.5 105,-2.8 -2,-0.5 2,-0.4 -0.969 7.1-168.1-114.9 132.5 26.6 -4.9 -19.8 5 6 A V E -ab 30 109A 0 24,-2.4 26,-2.4 -2,-0.4 2,-0.6 -0.957 11.8-148.4-119.2 137.0 25.8 -1.8 -17.8 6 7 A V E S+ab 31 110A 10 103,-2.8 105,-2.5 -2,-0.4 26,-0.2 -0.929 73.5 27.0-107.9 113.9 25.2 1.7 -19.3 7 8 A G - 0 0 8 24,-2.8 25,-0.2 -2,-0.6 24,-0.1 0.276 65.9-141.4 102.2 127.5 26.4 4.5 -17.0 8 9 A A + 0 0 0 4,-0.2 30,-3.0 28,-0.2 31,-0.1 -0.218 69.4 69.0-116.8 41.7 29.2 4.1 -14.4 9 10 A V S >>S- 0 0 20 102,-0.3 5,-1.4 28,-0.2 4,-1.1 0.002 99.0 -12.8-129.9-127.0 27.9 6.1 -11.4 10 11 A A T 45S+ 0 0 26 1,-0.2 4,-0.1 2,-0.2 291,-0.1 0.874 139.2 17.8 -57.8 -46.0 25.2 6.0 -8.7 11 12 A G T >5S+ 0 0 4 100,-0.2 4,-2.7 3,-0.1 -1,-0.2 0.913 131.0 44.4 -84.2 -49.2 23.1 3.3 -10.3 12 13 A G H >5S+ 0 0 0 99,-0.4 4,-2.3 2,-0.2 -4,-0.2 0.918 115.9 38.7 -72.3 -53.4 25.5 1.7 -12.7 13 14 A A H X5S+ 0 0 5 -4,-1.1 4,-2.5 1,-0.2 -1,-0.2 0.923 118.9 52.2 -64.6 -40.1 28.8 1.3 -10.9 14 15 A T H >X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 3,-1.0 0.936 107.4 53.3 -64.2 -44.3 26.4 -8.2 -8.8 20 21 A R H 3< S+ 0 0 14 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.829 99.8 62.3 -61.3 -34.0 30.1 -9.0 -8.3 21 22 A R H 3< S+ 0 0 172 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.864 117.1 30.1 -56.5 -36.1 29.5 -9.5 -4.6 22 23 A L H << S+ 0 0 78 -3,-1.0 2,-0.4 -4,-0.9 -2,-0.2 0.680 126.6 41.3 -96.1 -23.8 27.2 -12.4 -5.5 23 24 A D < + 0 0 28 -4,-2.1 -1,-0.2 -5,-0.1 287,-0.0 -0.961 47.7 171.9-139.9 113.1 28.8 -13.6 -8.7 24 25 A K S S+ 0 0 145 -2,-0.4 -1,-0.1 -3,-0.1 -4,-0.1 0.424 78.8 56.5-100.5 -0.6 32.6 -13.9 -9.2 25 26 A E S S+ 0 0 177 2,-0.1 -1,-0.1 -5,-0.0 -5,-0.1 0.771 79.8 94.4-103.4 -34.0 32.4 -15.7 -12.6 26 27 A S S S- 0 0 8 -7,-0.1 2,-0.5 1,-0.1 -24,-0.2 -0.322 74.4-120.8 -67.8 141.8 30.3 -13.4 -14.8 27 28 A D - 0 0 118 45,-0.1 -24,-3.1 -2,-0.0 2,-0.5 -0.716 32.0-169.7 -78.7 127.3 31.9 -10.9 -17.1 28 29 A I E +a 3 0A 7 -2,-0.5 45,-2.4 43,-0.4 2,-0.4 -0.982 7.9 178.4-123.2 124.8 30.8 -7.4 -16.3 29 30 A I E -ac 4 73A 16 -26,-2.6 -24,-2.4 -2,-0.5 2,-0.4 -0.990 9.1-161.9-125.7 134.6 31.5 -4.4 -18.5 30 31 A I E -ac 5 74A 0 43,-3.1 45,-3.1 -2,-0.4 2,-0.5 -0.959 5.0-154.2-114.2 133.8 30.4 -0.8 -18.0 31 32 A F E -ac 6 75A 2 -26,-2.4 -24,-2.8 -2,-0.4 2,-0.4 -0.899 12.4-178.5-103.9 130.9 30.3 1.9 -20.6 32 33 A E E - c 0 76A 15 43,-2.6 46,-2.6 -2,-0.5 45,-0.5 -0.985 17.9-156.4-131.6 122.0 30.5 5.5 -19.5 33 34 A K S S+ 0 0 60 -2,-0.4 46,-0.2 44,-0.3 -1,-0.1 0.773 74.2 57.7 -71.9 -27.3 30.4 8.3 -22.1 34 35 A D S S- 0 0 28 2,-0.2 43,-2.3 44,-0.2 44,-0.3 -0.213 96.8 -92.1 -98.1-171.3 32.2 10.8 -20.0 35 36 A R S S+ 0 0 74 41,-0.2 2,-0.4 42,-0.1 41,-0.1 0.845 95.9 49.8 -69.5 -39.3 35.6 11.0 -18.4 36 37 A D - 0 0 18 26,-0.1 3,-0.3 40,-0.1 2,-0.3 -0.843 56.4-157.9-117.9 139.1 34.9 9.7 -14.9 37 38 A M S S+ 0 0 1 -2,-0.4 24,-0.5 24,-0.4 -28,-0.2 -0.726 79.6 13.0 -97.7 158.2 33.2 6.8 -13.2 38 39 A S S S+ 0 0 17 -30,-3.0 22,-2.6 -2,-0.3 23,-0.3 0.758 78.7 167.2 52.6 34.4 32.0 6.8 -9.7 39 40 A F B -F 59 0B 18 -3,-0.3 2,-1.4 20,-0.2 20,-0.3 -0.453 47.0-107.6 -73.0 157.1 32.2 10.5 -9.2 40 41 A A >> - 0 0 20 18,-2.6 3,-1.4 1,-0.2 4,-0.9 -0.675 37.6-177.6 -91.6 85.1 30.4 11.8 -6.1 41 42 A N G >4 S+ 0 0 66 -2,-1.4 3,-1.0 1,-0.3 -1,-0.2 0.874 81.5 50.0 -49.2 -46.4 27.4 13.6 -7.7 42 43 A C G 34 S+ 0 0 36 1,-0.3 -1,-0.3 -3,-0.2 4,-0.3 0.688 106.2 55.7 -73.4 -17.2 26.1 14.8 -4.4 43 44 A A G X> S+ 0 0 0 -3,-1.4 4,-1.6 1,-0.2 3,-0.9 0.648 82.0 92.7 -83.7 -16.1 29.5 16.2 -3.3 44 45 A L H S+ 0 0 4 0, 0.0 4,-1.4 0, 0.0 -1,-0.3 0.885 112.6 49.3 -60.7 -34.8 28.2 21.6 -4.9 46 47 A Y H <4>S+ 0 0 4 -3,-0.9 6,-2.1 -4,-0.3 5,-2.1 0.731 105.5 56.2 -79.2 -24.5 30.5 21.3 -1.9 47 48 A V H ><5S+ 0 0 23 -4,-1.6 3,-1.5 4,-0.2 -1,-0.2 0.933 107.8 49.3 -66.7 -46.7 33.6 20.8 -4.1 48 49 A I H 3<5S+ 0 0 0 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.869 110.5 50.9 -56.7 -36.7 32.6 24.1 -5.7 49 50 A G T 3<5S- 0 0 5 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.494 110.4-123.4 -81.9 -3.0 32.3 25.6 -2.3 50 51 A E T < 5S+ 0 0 71 -3,-1.5 3,-0.2 2,-0.3 -3,-0.2 0.713 83.1 119.0 64.2 20.3 35.8 24.3 -1.3 51 52 A V S - 0 0 71 1,-0.2 3,-3.5 744,-0.1 4,-0.4 -0.489 64.0-161.3 -68.6 99.9 40.4 16.7 -1.4 55 56 A R G >> S+ 0 0 103 -2,-1.0 3,-1.2 1,-0.3 4,-0.5 0.707 88.1 75.6 -57.5 -18.4 39.4 15.9 -4.9 56 57 A R G 34 S+ 0 0 200 1,-0.3 3,-0.4 2,-0.2 -1,-0.3 0.765 89.7 57.6 -60.2 -26.5 40.0 12.3 -3.8 57 58 A Y G <4 S+ 0 0 117 -3,-3.5 -1,-0.3 1,-0.2 -2,-0.2 0.702 102.0 54.9 -74.1 -21.9 36.7 12.7 -2.0 58 59 A A T <4 S+ 0 0 0 -3,-1.2 -18,-2.6 -4,-0.4 2,-0.4 0.524 108.6 47.9 -93.0 -7.9 34.9 13.6 -5.3 59 60 A L B < -F 39 0B 34 -4,-0.5 -20,-0.2 -3,-0.4 -1,-0.2 -0.958 56.6-176.8-138.6 114.4 36.0 10.4 -7.2 60 61 A A + 0 0 64 -22,-2.6 2,-0.3 -2,-0.4 -22,-0.1 0.831 67.8 8.9 -81.9 -32.3 35.6 7.0 -5.6 61 62 A Y - 0 0 60 -24,-0.5 -24,-0.4 -23,-0.3 -1,-0.2 -0.964 49.9-148.2-146.9 156.5 37.2 4.9 -8.4 62 63 A T > - 0 0 53 -2,-0.3 4,-2.3 -26,-0.1 5,-0.2 -0.840 41.6-110.0-111.2 159.7 39.1 4.8 -11.6 63 64 A P H > S+ 0 0 40 0, 0.0 4,-2.1 0, 0.0 11,-0.2 0.866 119.9 53.9 -56.9 -36.0 38.5 2.0 -14.1 64 65 A E H > S+ 0 0 145 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.924 110.7 45.1 -65.3 -43.4 42.0 0.6 -13.3 65 66 A K H > S+ 0 0 94 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.858 110.8 54.6 -66.5 -35.5 41.2 0.5 -9.6 66 67 A F H X S+ 0 0 3 -4,-2.3 4,-2.6 2,-0.2 6,-0.8 0.885 110.3 45.6 -67.3 -39.6 37.7 -1.0 -10.3 67 68 A Y H X S+ 0 0 124 -4,-2.1 4,-1.6 4,-0.2 -2,-0.2 0.904 113.0 50.3 -69.5 -40.7 39.2 -3.8 -12.3 68 69 A D H < S+ 0 0 103 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.910 122.8 31.0 -61.8 -43.9 41.9 -4.5 -9.7 69 70 A R H < S+ 0 0 197 -4,-2.4 -2,-0.2 -5,-0.1 -3,-0.2 0.854 138.9 16.3 -85.3 -37.9 39.4 -4.6 -6.8 70 71 A K H < S- 0 0 44 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.2 0.420 88.1-126.1-122.3 -2.0 36.3 -6.0 -8.5 71 72 A Q < + 0 0 93 -4,-1.6 2,-0.4 -5,-0.4 -43,-0.4 0.869 63.8 139.3 53.8 38.2 37.4 -7.5 -11.8 72 73 A I - 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0 0 5 -17,-2.2 -102,-0.2 -2,-0.1 3,-0.2 -0.987 35.0-161.1-145.1 154.9 25.2 -9.1 -23.5 106 107 A D S S+ 0 0 79 -104,-3.1 2,-0.4 1,-0.4 -103,-0.2 0.666 98.0 21.0 -96.9 -32.9 23.1 -11.7 -21.8 107 108 A K E S-b 3 0A 50 -105,-2.1 -103,-2.5 -19,-0.1 2,-0.4 -0.999 72.1-160.2-135.4 136.5 21.8 -9.0 -19.4 108 109 A L E -bd 4 271A 0 162,-2.9 164,-3.1 -2,-0.4 2,-0.5 -0.971 3.4-166.2-119.3 129.2 21.7 -5.3 -20.1 109 110 A I E -bd 5 272A 0 -105,-2.8 -103,-2.8 -2,-0.4 2,-0.7 -0.960 7.0-156.2-119.9 117.1 21.4 -2.8 -17.2 110 111 A L E +bd 6 273A 0 162,-2.8 164,-2.5 -2,-0.5 -103,-0.1 -0.830 31.4 148.8 -99.3 114.1 20.5 0.8 -18.1 111 112 A S + 0 0 13 -105,-2.5 -99,-0.4 -2,-0.7 -102,-0.3 -0.400 18.1 140.0-132.3 57.0 21.5 3.5 -15.6 112 113 A P - 0 0 22 0, 0.0 -105,-0.1 0, 0.0 163,-0.1 0.574 39.3-169.1 -78.6 -11.5 22.2 6.5 -17.9 113 114 A G - 0 0 14 161,-0.4 128,-2.7 -3,-0.1 2,-0.3 -0.155 28.4 -53.2 60.5-146.9 20.5 9.0 -15.5 114 115 A A E -I 240 0D 9 126,-0.3 2,-0.3 16,-0.1 162,-0.1 -0.885 37.8-135.8-132.3 157.3 19.7 12.5 -16.6 115 116 A S E -I 239 0D 27 124,-2.8 124,-2.3 -2,-0.3 2,-0.1 -0.839 34.1 -98.1-110.3 152.5 21.5 15.5 -18.1 116 117 A A E -I 238 0D 24 -2,-0.3 122,-0.3 122,-0.2 2,-0.1 -0.442 36.5-126.5 -63.8 135.1 21.2 19.2 -17.1 117 118 A N - 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