==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 09-MAY-07 2PVE . COMPND 2 MOLECULE: RUBREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PASTEURIANUM; . AUTHOR D.M.LEMASTER,J.S.ANDERSON,L.WANG,Y.GUO,H.LI,G.HERNANDEZ . 156 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8694.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 90 57.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 21.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 5.8 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 . 0 0.0 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 . 12 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 6 3 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 M 0 0 142 0, 0.0 2,-0.3 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0 150.5 -21.8 22.8 -11.9 2 2 A K - 0 0 129 13,-0.1 28,-0.3 12,-0.1 2,-0.2 -0.693 360.0-111.9-103.8 154.9 -21.7 23.3 -8.2 3 3 A K - 0 0 100 -2,-0.3 49,-2.4 11,-0.1 2,-0.3 -0.522 29.6-157.2 -75.3 146.8 -21.8 26.3 -5.9 4 4 A Y E -AB 13 51A 35 9,-2.2 9,-2.9 47,-0.3 2,-0.4 -0.900 3.2-152.6-124.1 153.6 -18.7 27.3 -4.0 5 5 A T E -AB 12 50A 7 45,-3.0 45,-1.9 -2,-0.3 2,-0.5 -0.970 21.8-111.5-132.7 147.0 -18.4 29.3 -0.8 6 6 A C E > - B 0 49A 0 5,-2.6 4,-2.1 -2,-0.4 43,-0.2 -0.618 17.6-151.0 -74.6 120.7 -15.8 31.5 0.7 7 7 A K T 4 S+ 0 0 15 41,-3.0 -1,-0.1 -2,-0.5 42,-0.1 0.649 94.6 50.4 -63.9 -21.4 -14.3 29.9 3.9 8 8 A I T 4 S+ 0 0 3 40,-0.2 -1,-0.2 3,-0.1 131,-0.1 0.897 130.6 4.5 -85.8 -48.7 -13.6 33.4 5.3 9 9 A C T 4 S- 0 0 11 2,-0.1 -2,-0.2 144,-0.1 132,-0.2 0.580 90.9-113.8-118.7 -14.7 -16.9 35.3 4.8 10 10 A G < + 0 0 28 -4,-2.1 -3,-0.1 1,-0.3 127,-0.0 0.377 55.2 157.0 91.1 -2.6 -19.6 32.9 3.5 11 11 A Y - 0 0 46 -6,-0.1 -5,-2.6 1,-0.1 2,-0.5 -0.254 35.2-136.6 -48.1 141.7 -20.1 34.5 0.1 12 12 A I E -A 5 0A 79 -7,-0.2 2,-0.7 2,-0.0 -7,-0.2 -0.928 6.5-152.1-109.8 122.8 -21.5 32.0 -2.4 13 13 A Y E -A 4 0A 0 -9,-2.9 -9,-2.2 -2,-0.5 17,-0.1 -0.849 15.0-167.2 -84.2 115.7 -20.2 31.7 -6.0 14 14 A N >> - 0 0 26 -2,-0.7 4,-2.1 4,-0.4 3,-1.7 -0.945 13.1-152.8-106.8 111.9 -23.1 30.5 -8.0 15 15 A P T 34 S+ 0 0 4 0, 0.0 12,-3.4 0, 0.0 13,-0.5 0.757 94.6 60.9 -60.6 -24.2 -21.9 29.4 -11.5 16 16 A E T 34 S+ 0 0 157 10,-0.2 13,-0.0 1,-0.2 -13,-0.0 0.767 115.5 33.5 -72.1 -22.2 -25.3 30.1 -13.0 17 17 A D T <4 S- 0 0 105 -3,-1.7 -1,-0.2 1,-0.1 7,-0.1 0.697 90.3-171.6 -99.2 -26.5 -24.9 33.8 -12.0 18 18 A G < - 0 0 7 -4,-2.1 -4,-0.4 7,-0.2 7,-0.2 -0.262 40.9 -89.2 62.8-157.3 -21.1 34.2 -12.4 19 19 A D B > > +C 24 0B 18 5,-2.6 5,-2.1 -4,-0.1 3,-1.8 -0.525 53.6 170.5-144.4 67.2 -19.5 37.4 -11.1 20 20 A P G > 5 + 0 0 74 0, 0.0 3,-1.9 0, 0.0 5,-0.1 0.782 68.8 64.9 -62.5 -29.8 -19.9 39.5 -14.3 21 21 A D G 3 5S+ 0 0 155 1,-0.3 4,-0.1 2,-0.1 -3,-0.0 0.759 109.9 41.6 -63.2 -22.5 -18.8 42.8 -12.7 22 22 A N G < 5S- 0 0 98 -3,-1.8 -1,-0.3 2,-0.2 3,-0.1 0.078 129.9 -94.3-112.0 22.4 -15.4 41.2 -12.2 23 23 A G T < 5S+ 0 0 55 -3,-1.9 2,-0.8 1,-0.2 -2,-0.1 0.566 84.9 127.7 84.2 11.5 -15.3 39.5 -15.5 24 24 A V B < -C 19 0B 4 -5,-2.1 -5,-2.6 9,-0.1 -1,-0.2 -0.867 50.0-146.9-104.4 106.0 -16.6 36.1 -14.6 25 25 A N > - 0 0 102 -2,-0.8 3,-1.5 -7,-0.2 -7,-0.2 -0.379 26.9 -91.6 -73.6 150.1 -19.5 35.3 -16.9 26 26 A P T 3 S+ 0 0 78 0, 0.0 -10,-0.2 0, 0.0 -9,-0.1 -0.305 115.1 40.8 -47.6 142.0 -22.5 33.3 -16.0 27 27 A G T 3 S+ 0 0 45 -12,-3.4 2,-0.7 1,-0.3 -11,-0.2 0.404 79.5 137.4 92.2 0.5 -21.8 29.6 -16.8 28 28 A T < - 0 0 30 -3,-1.5 -1,-0.3 -13,-0.5 -10,-0.1 -0.698 51.1-135.3 -85.5 118.4 -18.2 29.7 -15.5 29 29 A D >> - 0 0 27 -2,-0.7 3,-2.1 1,-0.1 4,-0.7 -0.444 25.0-115.1 -64.3 144.1 -17.3 26.6 -13.5 30 30 A F G >4 S+ 0 0 18 -28,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.880 114.7 57.9 -53.1 -43.3 -15.3 27.6 -10.4 31 31 A K G 34 S+ 0 0 131 1,-0.3 -1,-0.3 4,-0.0 4,-0.1 0.742 105.2 52.9 -57.0 -28.1 -12.1 25.9 -11.6 32 32 A D G <4 S+ 0 0 109 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.539 79.0 110.3 -89.6 -9.9 -12.2 28.0 -14.8 33 33 A I S << S- 0 0 2 -3,-1.5 -9,-0.1 -4,-0.7 -10,-0.0 -0.429 88.3 -94.0 -61.1 135.7 -12.4 31.4 -13.0 34 34 A P > - 0 0 76 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 -0.267 34.1-122.9 -54.0 140.8 -9.1 33.2 -13.5 35 35 A D T 3 S+ 0 0 131 1,-0.3 11,-0.3 -3,-0.1 12,-0.2 0.444 106.5 62.7 -79.2 3.1 -6.9 32.5 -10.5 36 36 A D T 3 S+ 0 0 140 9,-0.1 -1,-0.3 10,-0.1 2,-0.1 0.419 77.9 112.1 -97.2 -2.4 -6.4 36.2 -9.6 37 37 A W < - 0 0 15 -3,-2.3 9,-0.6 1,-0.0 2,-0.3 -0.437 53.0-160.8 -64.9 145.2 -10.1 36.6 -9.0 38 38 A V B -D 45 0C 66 7,-0.2 6,-0.1 -2,-0.1 -2,-0.1 -0.869 32.3 -78.9-126.0 160.7 -11.0 37.2 -5.4 39 39 A C > - 0 0 2 5,-3.0 4,-2.0 -2,-0.3 -1,-0.0 -0.359 38.5-140.2 -54.3 129.0 -14.1 37.0 -3.2 40 40 A P T 4 S+ 0 0 54 0, 0.0 -1,-0.2 0, 0.0 -21,-0.0 0.631 96.8 45.3 -73.5 -12.2 -16.1 40.1 -4.0 41 41 A I T 4 S+ 0 0 117 3,-0.1 -2,-0.1 0, 0.0 -3,-0.0 0.877 133.2 6.3 -91.7 -54.1 -17.1 40.4 -0.3 42 42 A C T 4 S- 0 0 27 2,-0.1 -3,-0.0 110,-0.0 0, 0.0 0.503 91.5-116.6-115.7 -6.4 -13.9 39.9 1.7 43 43 A G < + 0 0 42 -4,-2.0 110,-0.0 1,-0.2 0, 0.0 0.498 55.3 158.1 81.4 8.7 -11.1 39.7 -0.9 44 44 A A - 0 0 7 -6,-0.1 -5,-3.0 1,-0.1 -1,-0.2 -0.289 41.9-114.6 -60.9 146.9 -10.1 36.1 -0.1 45 45 A P B > -D 38 0C 33 0, 0.0 3,-2.2 0, 0.0 -7,-0.2 -0.294 31.2 -98.7 -75.2 168.1 -8.3 34.2 -2.9 46 46 A K G > S+ 0 0 19 -9,-0.6 3,-2.3 -11,-0.3 -8,-0.1 0.804 118.1 73.5 -54.8 -32.2 -9.8 31.1 -4.7 47 47 A S G 3 S+ 0 0 91 1,-0.3 -1,-0.3 -12,-0.2 -3,-0.0 0.660 90.3 59.6 -59.5 -16.1 -7.8 28.9 -2.4 48 48 A E G < S+ 0 0 11 -3,-2.2 -41,-3.0 2,-0.0 -1,-0.3 0.364 88.7 97.8 -93.0 9.6 -10.2 29.8 0.4 49 49 A F E < +B 6 0A 17 -3,-2.3 2,-0.3 -43,-0.2 -43,-0.2 -0.613 46.1 176.5 -99.6 160.1 -13.2 28.5 -1.4 50 50 A E E -B 5 0A 65 -45,-1.9 -45,-3.0 -2,-0.2 2,-0.1 -0.977 38.6 -83.9-151.1 156.7 -15.0 25.1 -1.0 51 51 A E E B 4 0A 115 -2,-0.3 -47,-0.3 -47,-0.2 -48,-0.0 -0.352 360.0 360.0 -65.4 142.9 -18.2 23.4 -2.5 52 52 A V 0 0 111 -49,-2.4 -49,-0.1 -2,-0.1 -1,-0.1 -0.475 360.0 360.0 -65.1 360.0 -21.5 24.2 -0.8 53 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 54 101 B M 0 0 133 0, 0.0 2,-0.2 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0 145.2 3.6 34.1 0.2 55 102 B K - 0 0 98 1,-0.1 28,-0.4 13,-0.1 2,-0.2 -0.627 360.0-108.3-106.4 153.2 2.1 37.5 -0.5 56 103 B K - 0 0 102 -2,-0.2 49,-2.5 11,-0.1 2,-0.3 -0.539 29.4-156.2 -76.1 148.7 3.3 41.1 -0.3 57 104 B Y E -EF 66 104D 4 9,-2.0 9,-3.1 47,-0.3 2,-0.4 -0.925 3.6-151.6-123.2 148.0 1.9 43.3 2.5 58 105 B T E -EF 65 103D 24 45,-2.9 45,-2.0 -2,-0.3 2,-0.5 -0.967 19.1-117.4-129.2 142.7 1.8 47.1 2.5 59 106 B C E > - F 0 102D 2 5,-2.6 4,-2.0 -2,-0.4 43,-0.2 -0.623 14.9-151.3 -73.2 122.7 1.9 49.7 5.3 60 107 B K T 4 S+ 0 0 116 41,-3.1 -1,-0.1 -2,-0.5 42,-0.1 0.680 93.8 50.8 -67.9 -19.1 -1.4 51.7 5.4 61 108 B I T 4 S+ 0 0 107 40,-0.2 -1,-0.2 3,-0.1 41,-0.1 0.931 131.8 3.0 -82.5 -53.1 0.5 54.7 6.8 62 109 B C T 4 S- 0 0 54 2,-0.1 -2,-0.2 35,-0.0 -1,-0.0 0.465 90.7-115.7-118.4 -10.7 3.4 55.1 4.4 63 110 B G < + 0 0 41 -4,-2.0 -3,-0.1 1,-0.3 39,-0.0 0.470 52.8 160.9 85.7 1.0 3.0 52.5 1.6 64 111 B Y - 0 0 48 -6,-0.1 -5,-2.6 1,-0.1 2,-0.6 -0.302 33.3-136.8 -52.0 139.6 6.2 50.5 2.4 65 112 B I E -E 58 0D 77 -7,-0.2 2,-0.7 -9,-0.0 -7,-0.2 -0.901 6.2-151.1-106.1 119.8 5.9 47.1 0.8 66 113 B Y E -E 57 0D 0 -9,-3.1 -9,-2.0 -2,-0.6 17,-0.1 -0.835 16.6-169.6 -83.7 115.3 7.0 44.0 2.8 67 114 B N >> - 0 0 28 -2,-0.7 4,-2.1 4,-0.4 3,-1.6 -0.948 15.6-151.5-109.0 110.6 8.2 41.5 0.1 68 115 B P T 34 S+ 0 0 4 0, 0.0 12,-3.5 0, 0.0 13,-0.5 0.769 94.2 59.8 -59.0 -26.5 8.7 38.1 1.6 69 116 B E T 34 S+ 0 0 157 10,-0.2 13,-0.0 1,-0.2 -3,-0.0 0.734 115.9 34.8 -68.8 -25.8 11.4 37.2 -1.0 70 117 B D T <4 S- 0 0 100 -3,-1.6 -1,-0.2 1,-0.1 7,-0.1 0.727 92.1-169.3 -93.7 -28.4 13.4 40.2 0.2 71 118 B G < - 0 0 4 -4,-2.1 -4,-0.4 7,-0.2 7,-0.2 -0.251 41.6 -89.7 63.8-161.1 12.6 40.0 3.8 72 119 B D B > > +G 77 0E 17 5,-2.4 5,-2.2 -6,-0.1 3,-2.0 -0.598 59.0 169.1-137.7 66.1 13.7 43.0 5.9 73 120 B P G > 5 + 0 0 65 0, 0.0 3,-1.8 0, 0.0 5,-0.1 0.816 66.2 59.4 -64.7 -32.7 17.0 41.5 6.8 74 121 B D G 3 5S+ 0 0 158 1,-0.3 4,-0.1 2,-0.1 -3,-0.0 0.607 109.5 46.8 -76.3 -4.6 18.7 44.5 8.3 75 122 B N G < 5S- 0 0 98 -3,-2.0 -1,-0.3 2,-0.2 3,-0.1 0.068 131.0 -94.5-113.7 18.8 15.9 44.5 10.9 76 123 B G T < 5S+ 0 0 58 -3,-1.8 2,-0.7 1,-0.2 -2,-0.1 0.594 87.7 123.5 88.0 13.5 16.2 40.8 11.5 77 124 B V B < -G 72 0E 5 -5,-2.2 -5,-2.4 9,-0.1 -1,-0.2 -0.908 51.8-147.0-110.7 107.9 13.6 39.5 9.1 78 125 B N > - 0 0 102 -2,-0.7 3,-1.6 -7,-0.2 -7,-0.2 -0.347 27.7 -86.1 -77.3 154.8 15.2 37.0 6.7 79 126 B P T 3 S+ 0 0 80 0, 0.0 -10,-0.2 0, 0.0 -1,-0.1 -0.283 115.5 37.6 -48.1 140.6 14.3 36.5 3.1 80 127 B G T 3 S+ 0 0 44 -12,-3.5 2,-0.6 1,-0.3 -11,-0.2 0.384 80.4 135.7 90.8 1.5 11.5 33.9 2.9 81 128 B T < - 0 0 33 -3,-1.6 -1,-0.3 -13,-0.5 -10,-0.2 -0.694 52.2-134.1 -84.7 121.9 9.7 35.0 6.0 82 129 B D >> - 0 0 29 -2,-0.6 3,-1.3 1,-0.1 4,-0.7 -0.471 22.2-117.5 -66.3 144.3 5.9 35.2 5.6 83 130 B F G >4 S+ 0 0 0 -28,-0.4 3,-1.4 1,-0.3 -1,-0.1 0.887 114.3 58.7 -51.2 -43.0 4.5 38.5 7.0 84 131 B K G 34 S+ 0 0 39 1,-0.3 -1,-0.3 27,-0.0 28,-0.1 0.848 105.9 49.1 -51.9 -38.3 2.4 36.5 9.5 85 132 B D G <4 S+ 0 0 93 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.464 79.2 113.4 -91.4 -3.0 5.6 35.0 10.9 86 133 B I S << S- 0 0 2 -3,-1.4 -9,-0.1 -4,-0.7 4,-0.0 -0.487 89.1 -90.5 -57.9 134.8 7.5 38.2 11.3 87 134 B P > - 0 0 76 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 -0.248 37.3-120.4 -51.6 139.5 7.9 38.7 15.1 88 135 B D T 3 S+ 0 0 89 1,-0.3 11,-0.3 27,-0.2 -2,-0.1 0.480 108.1 59.4 -73.8 -0.7 4.9 40.7 16.3 89 136 B D T 3 S+ 0 0 138 9,-0.1 -1,-0.3 10,-0.1 2,-0.1 0.353 78.4 113.9-101.2 1.1 7.1 43.6 17.7 90 137 B W < - 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0 0 120 13,-0.1 28,-0.4 1,-0.1 2,-0.2 -0.566 360.0-108.5 -99.5 159.9 -10.1 23.4 9.9 109 203 C K - 0 0 96 -2,-0.2 49,-2.8 49,-0.1 2,-0.3 -0.561 30.1-159.3 -84.3 146.1 -8.0 25.9 11.8 110 204 C Y E -IJ 119 157G 2 9,-1.9 9,-3.0 47,-0.3 2,-0.4 -0.892 2.1-151.3-126.0 157.2 -7.5 29.4 10.6 111 205 C T E -IJ 118 156G 6 45,-2.9 45,-1.9 -2,-0.3 2,-0.5 -0.978 21.3-112.4-138.7 146.2 -4.7 31.9 11.4 112 206 C C E > - J 0 155G 0 5,-2.6 4,-2.0 -2,-0.4 43,-0.2 -0.634 18.6-151.6 -74.7 122.1 -4.4 35.7 11.5 113 207 C K T 4 S+ 0 0 14 41,-2.9 -1,-0.1 -2,-0.5 42,-0.1 0.624 93.2 50.4 -71.3 -14.8 -2.1 36.9 8.7 114 208 C I T 4 S+ 0 0 6 40,-0.2 -1,-0.2 3,-0.1 -28,-0.1 0.902 130.1 6.4 -87.1 -51.5 -1.1 39.9 10.9 115 209 C C T 4 S- 0 0 13 2,-0.1 -27,-0.2 -15,-0.1 -2,-0.2 0.581 92.7-114.7-114.5 -15.1 -0.1 38.4 14.2 116 210 C G < + 0 0 26 -4,-2.0 -3,-0.1 1,-0.3 -31,-0.0 0.365 54.7 157.9 91.2 -1.1 -0.2 34.6 13.8 117 211 C Y - 0 0 52 -6,-0.1 -5,-2.6 1,-0.1 2,-0.5 -0.233 34.5-136.7 -49.0 142.4 -3.1 33.8 16.2 118 212 C I E -I 111 0G 92 -7,-0.2 2,-0.7 2,-0.0 -7,-0.3 -0.928 4.0-148.6-110.9 118.8 -4.8 30.4 15.5 119 213 C Y E -I 110 0G 0 -9,-3.0 -9,-1.9 -2,-0.5 17,-0.1 -0.810 13.4-164.4 -78.5 117.8 -8.5 30.1 15.5 120 214 C N >> - 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