==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-OCT-08 2KA5 . COMPND 2 MOLECULE: PUTATIVE ANTI-SIGMA FACTOR ANTAGONIST TM_1081; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR P.SERRANO,M.GERALT,B.MOHANTY,B.PEDRINI,R.HORST,K.WUTHRICH,I. . 125 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 85 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 3.2 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 . 1 0.8 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 . 8 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 28.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 4.0 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 1 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 258 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 128.6 -0.7 -10.0 12.5 2 2 A G + 0 0 66 1,-0.5 0, 0.0 0, 0.0 0, 0.0 -0.507 360.0 52.5 144.8 158.2 -2.5 -7.0 14.2 3 3 A S S S- 0 0 115 -2,-0.2 -1,-0.5 2,-0.1 2,-0.3 0.432 86.1 -79.3 60.5 148.5 -4.6 -3.9 13.5 4 4 A D - 0 0 127 1,-0.1 2,-1.0 2,-0.0 0, 0.0 -0.539 35.7-123.4 -80.7 135.1 -7.7 -4.1 11.4 5 5 A K + 0 0 190 -2,-0.3 2,-0.4 2,-0.0 -1,-0.1 -0.712 50.0 150.5 -76.8 101.0 -7.4 -4.2 7.6 6 6 A I + 0 0 115 -2,-1.0 2,-0.2 2,-0.0 -2,-0.0 -0.920 9.9 135.5-137.7 98.8 -9.5 -1.2 6.5 7 7 A H - 0 0 115 -2,-0.4 -2,-0.0 31,-0.0 3,-0.0 -0.734 37.0-151.6-153.4 96.0 -8.4 0.4 3.3 8 8 A H - 0 0 158 -2,-0.2 2,-1.1 1,-0.1 -2,-0.0 -0.079 40.5 -85.1 -61.4 169.8 -10.8 1.4 0.5 9 9 A H S S+ 0 0 164 1,-0.1 -1,-0.1 2,-0.0 -2,-0.0 -0.689 80.1 120.8 -93.2 92.8 -9.7 1.5 -3.1 10 10 A H + 0 0 178 -2,-1.1 -1,-0.1 -3,-0.0 2,-0.1 -0.203 28.0 156.9-148.3 43.6 -8.1 4.9 -3.8 11 11 A H - 0 0 102 1,-0.1 -2,-0.0 3,-0.0 0, 0.0 -0.448 25.2-158.6 -63.3 147.7 -4.5 4.2 -4.9 12 12 A H - 0 0 164 -2,-0.1 2,-0.3 1,-0.0 -1,-0.1 0.750 54.9 -51.8 -88.8 -95.7 -2.9 7.0 -6.9 13 13 A M - 0 0 150 2,-0.0 -1,-0.0 0, 0.0 0, 0.0 -0.865 53.7-137.4-157.0 96.2 0.0 5.8 -9.1 14 14 A F - 0 0 72 -2,-0.3 2,-1.0 1,-0.1 -3,-0.0 -0.547 12.7-136.2 -69.5 122.0 2.8 3.8 -7.3 15 15 A P + 0 0 31 0, 0.0 11,-0.5 0, 0.0 2,-0.3 -0.692 63.4 94.7 -78.5 101.2 6.4 4.9 -8.4 16 16 A Y E -A 25 0A 68 -2,-1.0 2,-0.3 9,-0.2 9,-0.2 -0.943 51.8-146.7-162.7 175.4 8.2 1.5 -8.9 17 17 A K E -A 24 0A 106 7,-2.3 7,-2.4 -2,-0.3 2,-0.3 -0.920 15.6-123.1-139.6 173.3 9.1 -1.1 -11.5 18 18 A I E -A 23 0A 86 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.893 21.6-171.0-119.1 147.4 9.5 -4.9 -11.8 19 19 A V - 0 0 28 3,-3.3 5,-0.0 -2,-0.3 0, 0.0 -0.465 54.2 -59.7-125.1-174.8 12.7 -6.8 -13.0 20 20 A D S S- 0 0 142 1,-0.3 -2,-0.0 -2,-0.2 3,-0.0 0.891 124.3 -24.3 -51.7 -54.3 13.2 -10.5 -13.7 21 21 A D S S+ 0 0 122 31,-0.0 32,-0.3 32,-0.0 -1,-0.3 0.104 128.2 89.2-127.4 12.4 12.3 -11.7 -10.2 22 22 A V - 0 0 4 30,-0.1 -3,-3.3 31,-0.1 2,-0.4 -0.681 63.6-140.5-119.3 163.8 13.2 -8.4 -8.5 23 23 A V E -Ab 18 55A 0 31,-1.1 33,-2.1 -5,-0.2 2,-0.7 -0.996 6.1-153.7-132.3 125.5 11.2 -5.2 -7.7 24 24 A I E -Ab 17 56A 0 -7,-2.4 -7,-2.3 -2,-0.4 2,-0.8 -0.907 7.2-164.1-107.7 103.5 12.7 -1.6 -8.0 25 25 A L E -Ab 16 57A 11 31,-2.9 33,-1.2 -2,-0.7 -9,-0.2 -0.833 11.7-177.9 -90.6 104.8 10.9 0.7 -5.5 26 26 A M - 0 0 61 -2,-0.8 33,-0.1 -11,-0.5 2,-0.1 -0.830 5.3-167.3-112.9 85.0 12.0 4.1 -6.9 27 27 A P + 0 0 5 0, 0.0 34,-0.3 0, 0.0 -11,-0.0 -0.424 9.6 178.6 -70.5 156.7 10.5 6.9 -4.6 28 28 A N - 0 0 49 -2,-0.1 3,-0.2 32,-0.1 35,-0.2 0.520 64.6 -30.7-122.6 -92.5 10.6 10.5 -5.8 29 29 A K S S+ 0 0 186 1,-0.1 33,-0.1 33,-0.1 3,-0.0 -0.439 110.0 82.0-138.6 59.4 8.9 13.2 -3.5 30 30 A E + 0 0 68 5,-0.1 2,-2.2 -2,-0.1 5,-0.2 0.259 39.2 125.6-145.0 9.7 6.1 11.6 -1.6 31 31 A L + 0 0 25 -3,-0.2 35,-0.6 3,-0.1 38,-0.3 -0.280 41.2 138.2 -79.3 52.9 7.6 9.7 1.5 32 32 A N S > S- 0 0 76 -2,-2.2 3,-1.7 33,-0.1 -2,-0.0 -0.427 73.1 -91.3 -85.4 169.6 5.3 11.6 3.9 33 33 A I G >> S+ 0 0 90 1,-0.3 4,-1.0 -2,-0.1 3,-0.9 0.802 123.7 60.5 -57.5 -35.4 3.5 10.0 6.8 34 34 A E G 34 S+ 0 0 167 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.749 109.0 45.0 -71.6 -16.2 0.3 9.2 4.8 35 35 A N G <4 S+ 0 0 23 -3,-1.7 -1,-0.3 -5,-0.2 -2,-0.1 -0.515 104.7 66.8-120.2 56.3 2.5 7.0 2.5 36 36 A A T <> S+ 0 0 0 -3,-0.9 4,-1.4 -2,-0.1 5,-0.2 0.431 101.1 35.5-140.4 -64.1 4.5 5.2 5.3 37 37 A H H X S+ 0 0 129 -4,-1.0 4,-1.2 1,-0.2 3,-0.2 0.959 127.3 43.9 -58.5 -46.2 2.3 2.9 7.3 38 38 A L H > S+ 0 0 51 -5,-0.3 4,-2.5 -4,-0.3 -1,-0.2 0.819 101.1 72.2 -65.4 -30.1 0.4 2.2 4.1 39 39 A F H > S+ 0 0 19 1,-0.3 4,-2.8 2,-0.2 3,-0.3 0.932 103.0 39.8 -52.9 -54.1 3.8 1.9 2.3 40 40 A K H X S+ 0 0 59 -4,-1.4 4,-2.9 1,-0.2 -1,-0.3 0.880 113.8 55.7 -57.4 -44.7 4.5 -1.4 4.0 41 41 A K H X S+ 0 0 69 -4,-1.2 4,-0.6 2,-0.2 -2,-0.2 0.785 111.7 43.3 -63.0 -34.2 0.8 -2.4 3.5 42 42 A W H >X S+ 0 0 21 -4,-2.5 4,-2.3 -3,-0.3 3,-1.8 0.972 115.4 48.1 -69.5 -62.5 1.1 -1.8 -0.3 43 43 A V H 3X>S+ 0 0 0 -4,-2.8 5,-2.3 1,-0.3 4,-2.0 0.807 108.5 56.1 -47.6 -41.0 4.5 -3.6 -0.5 44 44 A F H 3<>S+ 0 0 62 -4,-2.9 5,-3.0 3,-0.2 -1,-0.3 0.804 120.5 27.9 -61.5 -34.8 3.1 -6.6 1.5 45 45 A D H <<5S+ 0 0 127 -3,-1.8 -2,-0.2 -4,-0.6 -1,-0.2 0.524 122.7 49.6-112.4 -12.2 0.3 -7.2 -1.0 46 46 A E H <5S- 0 0 54 -4,-2.3 -3,-0.2 -5,-0.0 -2,-0.2 0.767 136.9 -8.7 -88.4 -34.7 1.8 -5.8 -4.2 47 47 A F T X>S+ 0 0 2 -4,-2.0 5,-2.2 -5,-0.4 4,-0.5 0.687 123.5 55.9-130.3 -62.6 5.1 -7.8 -3.8 48 48 A L T >4 + 0 0 13 31,-2.5 3,-1.5 -2,-0.4 32,-0.2 0.331 56.3 103.9-109.8 6.2 17.6 6.9 -3.7 60 60 A S T 3 S+ 0 0 72 30,-0.3 -1,-0.1 1,-0.3 31,-0.1 0.891 83.2 44.3 -52.0 -48.1 18.7 8.9 -6.9 61 61 A D T 3 S+ 0 0 101 -34,-0.3 2,-0.4 -3,-0.1 -1,-0.3 0.345 109.1 65.6 -88.0 7.1 15.4 10.8 -7.2 62 62 A V < - 0 0 14 -3,-1.5 31,-0.2 1,-0.1 34,-0.1 -0.994 57.0-164.2-134.5 126.9 15.1 11.6 -3.4 63 63 A E S S- 0 0 138 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.888 73.2 -29.0 -75.3 -42.6 17.5 13.9 -1.4 64 64 A S - 0 0 46 32,-0.1 2,-0.3 35,-0.0 -1,-0.2 -0.934 54.3-126.7-162.1-178.2 16.3 12.6 2.0 65 65 A I - 0 0 37 -2,-0.3 2,-0.2 -3,-0.1 -33,-0.1 -0.903 27.9-104.4-139.7 160.0 13.4 11.1 4.1 66 66 A D > - 0 0 102 -35,-0.6 4,-2.3 -2,-0.3 3,-0.2 -0.611 37.0-108.0 -84.1 156.2 11.6 11.9 7.4 67 67 A S H > S+ 0 0 104 -2,-0.2 4,-0.8 1,-0.2 -1,-0.1 0.723 113.7 65.2 -53.5 -28.8 12.3 9.9 10.6 68 68 A F H >> S+ 0 0 105 2,-0.2 3,-1.0 1,-0.2 4,-0.8 0.990 112.0 27.6 -62.0 -66.6 8.8 8.3 10.2 69 69 A S H >> S+ 0 0 1 -38,-0.3 4,-2.5 1,-0.2 3,-0.6 0.837 106.5 77.2 -74.3 -24.2 9.4 6.3 7.0 70 70 A L H 3X S+ 0 0 15 -4,-2.3 4,-0.8 1,-0.3 -1,-0.2 0.796 102.1 42.0 -50.0 -30.8 13.2 6.0 7.7 71 71 A G H X S+ 0 0 22 -4,-2.4 4,-1.8 1,-0.2 3,-0.9 0.964 115.3 44.6 -56.3 -57.5 9.7 -8.7 7.1 80 80 A I H 3X>S+ 0 0 2 -4,-2.2 5,-2.8 1,-0.3 4,-1.5 0.883 110.5 55.0 -53.3 -46.8 11.6 -9.8 4.0 81 81 A S H 3<5S+ 0 0 70 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.761 111.9 44.5 -61.8 -31.1 14.5 -11.2 6.1 82 82 A S H <<5S+ 0 0 109 -4,-1.3 -1,-0.3 -3,-0.9 -2,-0.2 0.723 112.0 52.9 -81.3 -31.7 12.0 -13.3 8.1 83 83 A S H <5S- 0 0 86 -4,-1.8 -2,-0.2 -3,-0.2 -3,-0.2 0.667 125.1 -92.6 -78.7 -21.9 10.2 -14.4 4.9 84 84 A G T <5S+ 0 0 60 -4,-1.5 -3,-0.2 1,-0.3 2,-0.2 0.489 88.2 105.5 121.0 4.9 13.3 -15.7 3.0 85 85 A G < - 0 0 3 -5,-2.8 -1,-0.3 -6,-0.2 2,-0.3 -0.505 55.1-133.5-113.3-176.3 14.3 -12.7 1.0 86 86 A F E -c 54 0A 94 -33,-2.3 -31,-1.2 -2,-0.2 2,-0.3 -0.901 11.3-164.7-131.5 157.5 16.8 -9.9 0.8 87 87 A F E +c 55 0A 7 -2,-0.3 23,-1.1 -33,-0.2 2,-0.2 -0.975 13.5 168.3-149.0 135.4 16.5 -6.1 0.3 88 88 A A E -cd 56 110A 0 -33,-1.2 -31,-1.6 -2,-0.3 23,-0.3 -0.833 24.2-120.9-140.1 170.8 19.2 -3.6 -0.6 89 89 A L E -cd 57 111A 1 21,-1.5 23,-1.4 -2,-0.2 2,-0.3 -0.729 15.1-147.8-119.3 171.6 19.5 -0.0 -1.8 90 90 A V E +cd 58 112A 6 -33,-2.5 -31,-2.5 -2,-0.2 -30,-0.3 -0.996 69.8 5.1-146.8 143.5 21.0 1.8 -4.9 91 91 A S - 0 0 48 22,-1.0 2,-1.5 21,-0.7 -32,-0.3 0.963 69.7-163.9 43.6 63.8 22.7 5.2 -5.6 92 92 A P - 0 0 24 0, 0.0 -1,-0.2 0, 0.0 5,-0.1 -0.668 17.6-139.1 -78.3 92.0 22.7 6.1 -1.9 93 93 A N >> - 0 0 43 -2,-1.5 4,-2.5 -31,-0.2 3,-1.5 -0.113 19.9-107.3 -55.4 155.2 23.3 9.8 -2.4 94 94 A E H 3> S+ 0 0 178 1,-0.3 4,-1.8 2,-0.2 -1,-0.1 0.811 117.2 62.2 -64.7 -25.3 25.7 11.4 0.1 95 95 A K H 34 S+ 0 0 83 2,-0.2 -1,-0.3 1,-0.2 4,-0.3 0.809 111.7 36.7 -68.8 -35.7 22.9 13.2 1.9 96 96 A V H X> S+ 0 0 0 -3,-1.5 4,-3.2 2,-0.2 3,-2.1 0.868 108.8 63.1 -82.4 -38.1 21.2 9.9 2.9 97 97 A E H 3X S+ 0 0 64 -4,-2.5 4,-1.1 1,-0.3 5,-0.2 0.893 98.7 58.5 -55.2 -33.4 24.6 8.1 3.5 98 98 A R H 3X S+ 0 0 176 -4,-1.8 4,-0.7 -5,-0.2 -1,-0.3 0.766 116.4 31.9 -63.5 -31.4 25.2 10.7 6.2 99 99 A V H <> S+ 0 0 43 -3,-2.1 4,-0.8 -4,-0.3 -2,-0.2 0.761 107.6 69.9 -96.5 -32.1 21.9 9.6 8.0 100 100 A L H <>S+ 0 0 4 -4,-3.2 5,-2.9 1,-0.2 6,-1.3 0.667 106.2 41.4 -65.0 -18.6 22.1 5.9 6.9 101 101 A S H ><5S+ 0 0 48 -4,-1.1 3,-2.5 -5,-0.3 -1,-0.2 0.917 113.4 52.4 -80.2 -57.0 25.1 5.5 9.3 102 102 A L H 3<5S+ 0 0 133 -4,-0.7 -2,-0.2 1,-0.3 -1,-0.1 0.356 118.2 36.0 -64.4 -5.4 23.6 7.6 12.1 103 103 A T T 3<5S- 0 0 59 -4,-0.8 -1,-0.3 -33,-0.0 -3,-0.1 0.241 114.3-109.8-130.8 6.9 20.3 5.6 12.2 104 104 A N T < 5S+ 0 0 83 -3,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.989 74.3 133.6 46.7 73.9 21.8 2.2 11.4 105 105 A L S >> S- 0 0 68 -24,-0.2 4,-0.6 -23,-0.1 5,-0.1 -0.591 78.6-108.2-119.4 173.8 23.7 0.4 -9.3 115 115 A I H >> S+ 0 0 40 -2,-0.2 4,-3.3 2,-0.2 3,-0.8 0.892 116.2 56.5 -66.9 -41.9 20.8 -2.1 -9.6 116 116 A S H 3> S+ 0 0 79 1,-0.3 4,-1.3 2,-0.2 5,-0.2 0.897 101.2 54.1 -67.9 -37.8 23.0 -4.5 -11.5 117 117 A E H 34 S+ 0 0 79 1,-0.2 -1,-0.3 2,-0.2 -2,-0.2 0.791 119.1 38.1 -60.8 -28.5 25.6 -4.8 -8.8 118 118 A A H XX>S+ 0 0 0 -3,-0.8 4,-2.9 -4,-0.6 3,-2.6 0.928 106.1 64.2 -81.3 -54.4 22.7 -5.7 -6.5 119 119 A M H 3<5S+ 0 0 32 -4,-3.3 -2,-0.2 1,-0.3 -3,-0.2 0.656 113.9 30.5 -56.2 -28.8 20.6 -7.8 -8.8 120 120 A E T 3<5S+ 0 0 109 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.1 0.394 124.7 46.4-104.8 -0.7 23.2 -10.6 -9.2 121 121 A E T X45S+ 0 0 68 -3,-2.6 3,-2.2 2,-0.2 4,-0.4 0.706 96.5 63.5-123.3 -35.0 24.8 -10.3 -5.8 122 122 A V T 3<5S+ 0 0 9 -4,-2.9 3,-0.4 1,-0.3 -3,-0.1 0.772 97.0 68.0 -57.0 -27.2 21.9 -10.1 -3.3 123 123 A R T 3