==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 24-AUG-04 1XA0 . COMPND 2 MOLECULE: PUTATIVE NADPH DEPENDENT OXIDOREDUCTASES; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR J.S.BRUNZELLE,M.SOMMERHALTER,G.MINASOV,L.SHUVALOVA,F.R.COLLA . 636 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28410.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 430 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 82 12.9 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 46 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 20.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 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 3 2 4 1 0 1 1 1 3 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 4 3 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 . 4 1 3 2 4 0 0 0 1 1 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 2 0 2 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 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 X 0 0 215 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.8 -58.0 -4.5 9.0 2 2 A S + 0 0 74 1,-0.1 23,-1.1 22,-0.1 2,-0.4 0.510 360.0 94.9 66.7 8.9 -58.1 -3.1 5.5 3 3 A A E +A 24 0A 65 21,-0.2 2,-0.2 22,-0.1 21,-0.2 -0.968 51.2 153.9-131.7 113.6 -59.6 0.2 6.9 4 4 A F E -A 23 0A 6 19,-2.0 19,-3.1 -2,-0.4 2,-0.2 -0.812 38.9 -93.3-136.1 173.0 -57.2 3.0 7.6 5 5 A Q E +A 22 0A 88 17,-0.3 98,-1.4 -2,-0.2 2,-0.3 -0.623 37.4 163.8 -96.1 151.8 -57.0 6.8 7.9 6 6 A A E -AB 21 102A 0 15,-2.4 15,-2.4 -2,-0.2 2,-0.6 -0.975 43.0-107.9-159.5 146.6 -56.0 9.4 5.3 7 7 A F E -A 20 0A 4 94,-2.3 2,-0.4 -2,-0.3 13,-0.2 -0.719 46.6-169.3 -78.2 118.1 -56.4 13.2 4.8 8 8 A V E -A 19 0A 10 11,-2.7 11,-1.7 -2,-0.6 2,-0.4 -0.928 16.0-157.0-118.4 137.5 -59.0 13.5 2.1 9 9 A V E -AC 18 62A 0 53,-2.4 53,-1.5 -2,-0.4 2,-0.3 -0.922 17.9-178.1-110.2 137.0 -60.1 16.5 0.0 10 10 A N E -A 17 0A 44 7,-2.6 7,-1.4 -2,-0.4 2,-0.2 -0.949 17.5-170.4-135.7 156.5 -63.5 16.6 -1.6 11 11 A K E +A 16 0A 94 -2,-0.3 5,-0.2 5,-0.2 3,-0.1 -0.732 19.4 155.6-151.7 94.8 -65.6 18.9 -3.8 12 12 A T E > -A 15 0A 90 3,-1.0 3,-1.1 -2,-0.2 2,-0.5 -0.130 66.2 -26.6 -98.1-160.9 -69.3 18.4 -4.5 13 13 A E T 3 S- 0 0 181 1,-0.3 -1,-0.2 -2,-0.1 3,-0.1 -0.383 126.9 -35.7 -57.3 105.9 -72.0 20.9 -5.5 14 14 A T T 3 S+ 0 0 143 -2,-0.5 2,-0.3 1,-0.1 -1,-0.3 0.874 116.2 111.0 37.1 60.3 -70.6 24.1 -4.0 15 15 A E E < -A 12 0A 126 -3,-1.1 -3,-1.0 2,-0.0 2,-0.4 -0.961 47.8-161.0-157.2 136.7 -69.1 22.4 -0.9 16 16 A F E -A 11 0A 59 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.963 6.6-177.5-132.6 122.5 -65.6 21.7 0.2 17 17 A T E +A 10 0A 76 -7,-1.4 -7,-2.6 -2,-0.4 2,-0.2 -0.896 7.4 170.3-114.9 143.7 -64.3 19.2 2.7 18 18 A A E +A 9 0A 40 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.716 32.7 112.4-152.1 94.5 -60.7 18.7 3.9 19 19 A G E -A 8 0A 21 -11,-1.7 -11,-2.7 -2,-0.2 2,-0.5 -0.974 67.5 -82.5-157.7 169.8 -60.1 16.4 6.8 20 20 A V E +A 7 0A 54 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.693 56.6 157.3 -80.5 123.3 -58.8 13.1 8.2 21 21 A Q E -A 6 0A 96 -15,-2.4 -15,-2.4 -2,-0.5 2,-0.4 -0.909 45.2 -94.8-139.2 166.6 -61.3 10.3 7.5 22 22 A T E +A 5 0A 98 -2,-0.3 -17,-0.3 -17,-0.2 2,-0.2 -0.728 45.5 173.7 -88.0 132.4 -61.1 6.6 7.3 23 23 A I E -A 4 0A 13 -19,-3.1 -19,-2.0 -2,-0.4 2,-0.2 -0.789 21.0-115.2-127.9 175.1 -60.8 5.1 3.7 24 24 A S E > -A 3 0A 51 -2,-0.2 3,-1.3 -21,-0.2 4,-0.5 -0.663 24.5-107.9-116.9 168.9 -60.3 1.7 2.2 25 25 A X G > S+ 0 0 38 -23,-1.1 3,-0.5 1,-0.3 -22,-0.1 0.757 118.6 56.9 -59.1 -29.3 -57.8 -0.4 0.2 26 26 A D G 3 S+ 0 0 143 1,-0.2 -1,-0.3 -24,-0.2 -24,-0.0 0.611 93.8 66.2 -80.4 -16.0 -60.2 -0.2 -2.8 27 27 A D G < S+ 0 0 72 -3,-1.3 -1,-0.2 2,-0.1 -2,-0.2 0.661 82.8 95.6 -77.8 -17.6 -60.2 3.6 -2.7 28 28 A L S < S- 0 0 8 -3,-0.5 3,-0.1 -4,-0.5 77,-0.1 -0.583 79.5-120.0 -76.8 134.9 -56.5 3.4 -3.7 29 29 A P - 0 0 37 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.060 44.8 -59.0 -72.5 172.0 -55.8 3.8 -7.4 30 30 A E S S+ 0 0 158 2,-0.1 2,-0.3 78,-0.0 76,-0.1 -0.242 70.1 147.5 -54.5 128.5 -54.1 1.4 -9.8 31 31 A G - 0 0 17 -3,-0.1 77,-0.2 77,-0.0 3,-0.1 -0.967 47.9-144.4-156.1 165.6 -50.5 0.5 -8.8 32 32 A D S S+ 0 0 40 75,-1.9 2,-0.4 -2,-0.3 44,-0.3 0.300 89.3 54.5-116.6 2.5 -48.0 -2.3 -8.9 33 33 A V E -D 107 0B 1 74,-1.5 74,-2.2 42,-0.2 2,-0.5 -0.980 67.7-155.3-139.1 124.9 -46.4 -1.6 -5.5 34 34 A L E -DE 106 74B 25 40,-3.5 39,-2.7 -2,-0.4 40,-1.1 -0.900 17.2-168.3-103.4 125.1 -48.2 -1.3 -2.2 35 35 A V E -DE 105 72B 2 70,-3.0 70,-2.7 -2,-0.5 2,-0.8 -0.927 22.7-142.2-120.3 133.8 -46.5 0.8 0.4 36 36 A R E -DE 104 71B 98 35,-3.0 35,-1.8 -2,-0.4 2,-0.4 -0.830 33.6-132.2 -88.9 110.3 -47.1 1.3 4.2 37 37 A V E + E 0 70B 5 66,-1.5 33,-0.3 -2,-0.8 3,-0.1 -0.484 32.6 171.9 -72.0 118.5 -46.4 5.0 4.7 38 38 A H E + 0 0 58 31,-2.5 281,-2.0 -2,-0.4 2,-0.3 0.843 67.4 2.3 -89.5 -42.6 -44.1 5.8 7.7 39 39 A Y E +FE 318 69B 23 30,-2.2 30,-1.5 279,-0.2 -1,-0.3 -0.963 53.3 171.7-144.7 160.0 -43.6 9.5 7.1 40 40 A S E -F 317 0B 0 277,-1.3 277,-3.0 -2,-0.3 2,-0.3 -0.828 21.1-140.9-147.6-177.3 -44.6 12.3 4.8 41 41 A S E -F 316 0B 0 275,-0.3 2,-0.5 -2,-0.3 26,-0.3 -0.860 19.1-103.1-141.7 177.9 -44.0 16.0 5.0 42 42 A V + 0 0 4 273,-1.9 273,-0.4 -2,-0.3 2,-0.3 -0.954 37.6 175.5-112.7 122.9 -45.7 19.3 4.4 43 43 A N > - 0 0 12 -2,-0.5 4,-0.8 1,-0.1 263,-0.1 -0.722 43.4-113.9-114.0 164.8 -44.7 21.2 1.3 44 44 A Y H >> S+ 0 0 58 -2,-0.3 4,-1.8 2,-0.2 3,-0.8 0.911 119.9 55.7 -66.1 -40.9 -46.3 24.4 -0.1 45 45 A K H 3> S+ 0 0 58 1,-0.3 4,-1.0 2,-0.2 -1,-0.2 0.852 105.1 53.4 -56.6 -36.5 -47.6 22.5 -3.1 46 46 A D H 3> S+ 0 0 1 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.728 104.1 56.1 -71.3 -24.6 -49.3 20.2 -0.6 47 47 A G H X< S+ 0 0 0 -3,-0.8 3,-0.7 -4,-0.8 4,-0.4 0.866 105.2 51.0 -72.8 -37.5 -50.9 23.3 1.0 48 48 A L H >< S+ 0 0 12 -4,-1.8 3,-0.5 1,-0.2 8,-0.4 0.755 104.5 58.3 -71.4 -23.5 -52.3 24.2 -2.4 49 49 A A H 3< S+ 0 0 0 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.705 99.6 59.1 -77.7 -19.0 -53.8 20.7 -2.7 50 50 A S T << S+ 0 0 10 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.540 100.0 63.4 -88.0 -10.0 -55.7 21.2 0.5 51 51 A I S X S- 0 0 37 -3,-0.5 3,-1.2 -4,-0.4 4,-0.1 -0.872 81.6-124.6-116.0 151.4 -57.7 24.2 -0.7 52 52 A P G > S+ 0 0 52 0, 0.0 3,-0.7 0, 0.0 4,-0.2 0.963 108.5 42.0 -55.7 -59.5 -60.3 24.5 -3.5 53 53 A D G 3 S+ 0 0 95 1,-0.2 -4,-0.1 2,-0.1 -5,-0.1 0.138 81.6 110.5 -79.9 23.6 -58.7 27.3 -5.5 54 54 A G G < S- 0 0 7 -3,-1.2 -1,-0.2 -6,-0.3 -5,-0.1 0.646 72.9-140.3 -72.3 -16.5 -55.2 25.9 -5.1 55 55 A K S < S+ 0 0 188 -3,-0.7 -6,-0.1 2,-0.2 3,-0.1 0.782 77.5 90.1 58.8 33.0 -54.9 25.0 -8.8 56 56 A I S S+ 0 0 23 -8,-0.4 2,-0.3 1,-0.3 -7,-0.1 0.682 75.9 51.2-114.1 -66.3 -53.1 21.7 -8.1 57 57 A V + 0 0 8 -9,-0.3 -1,-0.3 1,-0.1 -2,-0.2 -0.624 52.9 174.2 -80.6 132.2 -55.8 18.9 -7.7 58 58 A K + 0 0 182 37,-0.5 2,-0.3 -2,-0.3 -1,-0.1 -0.066 58.0 69.0-127.9 30.1 -58.3 18.8 -10.5 59 59 A T S S- 0 0 72 1,-0.2 -2,-0.0 0, 0.0 0, 0.0 -0.992 77.2-121.3-150.5 145.9 -60.3 15.6 -9.5 60 60 A X S S+ 0 0 38 -2,-0.3 2,-0.3 -50,-0.1 -1,-0.2 0.965 86.3 42.2 -69.9 -96.9 -62.6 15.1 -6.6 61 61 A P S S+ 0 0 89 0, 0.0 2,-0.3 0, 0.0 -51,-0.2 -0.500 83.5 160.3 -51.5 110.5 -62.1 12.3 -4.0 62 62 A F B -C 9 0A 1 -53,-1.5 -53,-2.4 -2,-0.3 35,-0.0 -0.999 44.2-147.5-142.5 148.3 -58.3 12.8 -3.5 63 63 A V - 0 0 3 -2,-0.3 36,-2.6 -55,-0.2 31,-0.3 -0.956 28.2-156.1-115.4 107.1 -55.5 12.0 -1.1 64 64 A P + 0 0 1 0, 0.0 37,-1.9 0, 0.0 35,-0.2 -0.090 40.3 112.9 -71.5 179.4 -52.8 14.8 -1.2 65 65 A G - 0 0 0 29,-0.4 35,-1.3 34,-0.3 29,-0.2 0.535 38.0-160.3 116.4 98.5 -49.2 14.5 -0.3 66 66 A I S S+ 0 0 7 28,-0.2 24,-1.0 33,-0.2 2,-0.4 0.505 74.4 73.7 -80.6 -0.7 -46.3 14.7 -2.8 67 67 A D E + G 0 89B 0 -26,-0.3 2,-0.4 22,-0.2 22,-0.2 -0.915 55.4 174.5-122.5 141.0 -44.0 12.9 -0.4 68 68 A L E + G 0 88B 3 20,-1.4 20,-2.9 -2,-0.4 2,-0.3 -0.993 10.9 165.5-147.6 135.1 -43.6 9.3 0.7 69 69 A A E +EG 39 87B 0 -30,-1.5 -31,-2.5 -2,-0.4 -30,-2.2 -0.963 34.9 96.2-145.1 128.3 -41.3 7.2 2.8 70 70 A G E -EG 37 86B 0 16,-2.3 16,-2.4 -2,-0.3 2,-0.4 -0.935 62.3 -59.3-176.0-157.7 -42.2 3.7 4.1 71 71 A V E -EG 36 85B 26 -35,-1.8 -35,-3.0 -2,-0.3 2,-0.3 -0.905 42.9-111.4-121.3 139.7 -42.0 -0.0 3.6 72 72 A V E +E 35 0B 1 12,-2.1 11,-2.8 -2,-0.4 -37,-0.2 -0.503 31.1 174.2 -69.2 123.8 -43.1 -2.3 0.8 73 73 A V E - 0 0 44 -39,-2.7 2,-0.3 1,-0.5 -1,-0.2 0.873 68.1 -17.8 -92.7 -53.5 -46.1 -4.6 1.8 74 74 A S E S+E 34 0B 63 -40,-1.1 -40,-3.5 7,-0.1 -1,-0.5 -0.958 72.3 135.0-143.7 159.3 -46.8 -6.2 -1.5 75 75 A S - 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0 0 58 -77,-0.2 3,-2.3 -2,-0.2 4,-0.3 -0.749 33.1-131.0 -89.2 134.7 -46.0 2.8 -9.9 109 109 A G G > S+ 0 0 5 -2,-0.4 3,-1.4 1,-0.3 -1,-0.1 0.805 104.4 68.5 -52.8 -32.8 -42.7 0.9 -9.5 110 110 A E G 3 S+ 0 0 128 1,-0.2 -1,-0.3 3,-0.0 159,-0.1 0.513 95.4 56.3 -65.8 -7.6 -41.1 3.5 -11.8 111 111 A W G < S+ 0 0 17 -3,-2.3 -22,-0.5 -23,-0.0 -1,-0.2 0.520 85.3 101.9-102.3 -9.6 -41.6 6.2 -9.1 112 112 A L < - 0 0 1 -3,-1.4 -24,-0.2 -4,-0.3 -26,-0.0 -0.437 51.9-158.1 -83.0 153.9 -39.8 4.6 -6.2 113 113 A V E -H 87 0B 1 -26,-2.4 -26,-2.1 -2,-0.1 2,-0.2 -0.970 25.3-125.0-130.8 107.6 -36.3 5.4 -4.9 114 114 A P E -H 86 0B 64 0, 0.0 -28,-0.2 0, 0.0 -34,-0.0 -0.433 41.4-101.3 -53.3 121.1 -34.7 2.6 -2.8 115 115 A L - 0 0 26 -30,-2.2 -30,-0.1 -2,-0.2 3,-0.1 -0.301 40.6-125.4 -53.1 108.5 -33.7 4.3 0.5 116 116 A P > - 0 0 8 0, 0.0 3,-1.5 0, 0.0 2,-0.3 -0.220 25.4-101.1 -58.8 140.5 -30.0 5.1 0.4 117 117 A K T 3 S+ 0 0 207 1,-0.2 3,-0.1 3,-0.0 163,-0.0 -0.496 112.2 47.3 -59.3 119.9 -27.7 3.7 3.1 118 118 A G T 3 S+ 0 0 43 -2,-0.3 2,-0.4 1,-0.3 -1,-0.2 0.318 96.5 84.1 124.1 -4.8 -27.3 6.8 5.3 119 119 A L < - 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