==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-FEB-03 1NWB . COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN AQ_1857; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR D.XU,G.LIU,R.XIAO,T.ACTON,G.T.MONTELIONE,T.SZYPERSKI, . 100 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 58 58.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 11.0 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 . 2 2.0 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 . 17 17.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 PARALLEL BRIDGES PER LADDER . 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 Q 0 0 237 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 171.5 -14.8 -0.1 18.0 2 3 A E - 0 0 164 1,-0.1 2,-0.9 2,-0.0 0, 0.0 -0.410 360.0-135.0 -70.5 144.6 -14.3 -0.5 14.2 3 4 A Q - 0 0 147 -2,-0.1 2,-0.3 2,-0.1 58,-0.2 -0.714 24.9-168.9-103.7 80.4 -12.1 2.1 12.5 4 5 A A + 0 0 82 -2,-0.9 2,-0.2 56,-0.0 56,-0.0 -0.530 23.9 141.2 -72.0 130.3 -14.1 2.9 9.4 5 6 A Q - 0 0 97 -2,-0.3 2,-0.6 56,-0.2 -2,-0.1 -0.792 32.7-163.3-173.4 126.8 -12.1 5.0 6.9 6 7 A Q - 0 0 148 -2,-0.2 2,-0.4 56,-0.1 56,-0.1 -0.894 15.0-156.9-120.9 99.8 -11.8 5.0 3.2 7 8 A F - 0 0 3 -2,-0.6 2,-0.7 54,-0.2 -2,-0.0 -0.602 22.4-120.6 -78.2 130.2 -8.7 6.9 1.9 8 9 A I + 0 0 113 -2,-0.4 73,-2.5 2,-0.0 74,-0.3 -0.608 57.6 136.2 -73.9 110.8 -8.9 8.2 -1.6 9 10 A F - 0 0 5 -2,-0.7 2,-0.4 72,-0.2 74,-0.2 -0.987 39.2-157.0-156.9 149.7 -6.1 6.6 -3.5 10 11 A K E +a 83 0A 138 72,-1.9 74,-0.6 -2,-0.3 2,-0.4 -0.941 15.9 179.4-135.4 110.8 -5.4 4.9 -6.8 11 12 A V E -a 84 0A 31 -2,-0.4 74,-0.1 72,-0.2 72,-0.1 -0.889 28.5-114.3-113.3 142.7 -2.5 2.5 -7.2 12 13 A T > - 0 0 29 72,-0.8 4,-1.3 -2,-0.4 -1,-0.1 0.048 29.1-108.0 -61.8 178.0 -1.5 0.7 -10.3 13 14 A D H > S+ 0 0 110 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.739 117.5 60.6 -81.1 -25.5 -1.7 -3.1 -10.6 14 15 A K H > S+ 0 0 105 2,-0.2 4,-2.4 3,-0.2 -1,-0.2 0.940 102.7 50.2 -65.7 -49.1 2.1 -3.3 -10.5 15 16 A A H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 3,-0.5 0.957 114.4 43.4 -52.8 -57.7 2.3 -1.7 -7.1 16 17 A V H X S+ 0 0 8 -4,-1.3 4,-3.0 1,-0.3 3,-0.2 0.899 113.0 53.5 -54.9 -43.6 -0.3 -4.1 -5.7 17 18 A E H X S+ 0 0 93 -4,-2.5 4,-2.8 1,-0.2 -1,-0.3 0.830 104.7 55.9 -60.6 -33.4 1.5 -6.9 -7.5 18 19 A E H X S+ 0 0 10 -4,-2.4 4,-2.8 -3,-0.5 -1,-0.2 0.867 111.1 42.8 -66.5 -38.1 4.7 -5.8 -5.8 19 20 A I H X S+ 0 0 5 -4,-1.7 4,-2.9 -3,-0.2 5,-0.2 0.892 115.4 48.7 -74.0 -42.0 3.1 -6.2 -2.4 20 21 A K H X S+ 0 0 72 -4,-3.0 4,-2.7 2,-0.2 -2,-0.2 0.887 116.9 43.3 -64.1 -40.3 1.4 -9.4 -3.4 21 22 A K H X S+ 0 0 107 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.948 113.2 50.3 -69.5 -51.1 4.7 -10.7 -4.7 22 23 A V H < S+ 0 0 40 -4,-2.8 4,-0.2 1,-0.2 -2,-0.2 0.914 117.9 40.5 -52.2 -47.5 6.7 -9.4 -1.8 23 24 A A H >X>S+ 0 0 0 -4,-2.9 5,-2.7 1,-0.2 3,-2.0 0.901 110.8 57.6 -68.0 -42.5 4.3 -11.1 0.5 24 25 A Q H 3<5S+ 0 0 145 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.828 105.7 50.9 -56.4 -33.7 4.1 -14.1 -1.7 25 26 A E T 3<5S+ 0 0 160 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.545 113.6 45.5 -80.5 -8.4 7.9 -14.4 -1.3 26 27 A N T <45S- 0 0 78 -3,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.481 115.0-115.8-108.4 -10.6 7.3 -14.2 2.5 27 28 A N T <5 + 0 0 148 -4,-1.3 2,-0.3 1,-0.3 -3,-0.2 0.774 66.8 146.8 78.4 28.5 4.4 -16.6 2.5 28 29 A I < - 0 0 42 -5,-2.7 -1,-0.3 -8,-0.1 -2,-0.2 -0.748 35.9-174.5 -99.5 146.1 2.1 -13.9 3.6 29 30 A E S S+ 0 0 177 -2,-0.3 -1,-0.1 1,-0.2 -5,-0.1 0.209 83.1 47.6-120.1 9.5 -1.6 -13.8 2.6 30 31 A N S S- 0 0 91 37,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.441 71.8-179.4-150.7 66.8 -2.3 -10.4 4.2 31 32 A P - 0 0 5 0, 0.0 37,-1.3 0, 0.0 2,-0.7 -0.561 16.8-147.6 -75.0 130.1 0.4 -7.9 3.3 32 33 A I E -Cd 52 68B 12 20,-1.3 20,-2.0 -2,-0.3 2,-0.7 -0.890 6.0-153.7-103.2 115.4 -0.0 -4.5 4.8 33 34 A L E -Cd 51 69B 0 35,-2.6 37,-3.9 -2,-0.7 2,-0.3 -0.801 14.5-168.4 -91.9 115.6 1.2 -1.7 2.6 34 35 A R E - d 0 70B 85 16,-0.7 2,-0.5 -2,-0.7 16,-0.3 -0.817 14.0-136.6-106.3 144.9 2.2 1.4 4.7 35 36 A I E + d 0 71B 0 35,-1.1 37,-1.2 -2,-0.3 2,-0.3 -0.864 27.8 167.2-103.1 131.3 3.0 4.8 3.4 36 37 A R - 0 0 136 12,-0.5 12,-0.4 -2,-0.5 2,-0.1 -0.929 36.4-120.6-148.1 118.5 5.9 6.7 4.7 37 38 A V - 0 0 52 -2,-0.3 9,-0.1 10,-0.2 10,-0.1 -0.349 33.9-167.5 -58.5 129.1 7.5 9.8 3.3 38 39 A V - 0 0 51 7,-0.1 2,-1.0 -2,-0.1 -1,-0.0 -0.981 25.6-118.2-126.4 136.2 11.1 9.2 2.5 39 40 A P + 0 0 112 0, 0.0 6,-0.1 0, 0.0 7,-0.0 -0.608 47.7 158.9 -75.1 101.9 13.8 11.7 1.6 40 41 A G - 0 0 49 -2,-1.0 2,-0.3 1,-0.2 5,-0.2 0.706 22.2-153.5 -88.0-111.0 14.9 10.8 -1.9 41 42 A G > - 0 0 30 3,-0.2 3,-0.7 1,-0.0 -1,-0.2 -0.923 59.2 -13.4 168.3-141.7 16.6 13.3 -4.2 42 43 A C T 3 S+ 0 0 144 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.833 129.1 63.5 -58.5 -32.7 17.0 14.1 -7.9 43 44 A S T 3 S- 0 0 113 1,-0.2 -1,-0.3 3,-0.0 2,-0.2 0.897 125.2 -79.1 -58.1 -42.9 15.6 10.6 -8.4 44 45 A G < - 0 0 16 -3,-0.7 2,-1.5 52,-0.1 -1,-0.2 -0.429 25.9-105.7 144.2 141.4 12.3 11.7 -6.8 45 46 A F + 0 0 133 -5,-0.2 2,-0.4 -2,-0.2 -7,-0.1 -0.313 66.2 146.0 -84.7 52.2 10.8 12.3 -3.4 46 47 A Q - 0 0 41 -2,-1.5 2,-0.2 49,-0.2 49,-0.1 -0.773 48.4-124.0 -94.9 134.4 8.8 9.1 -3.6 47 48 A Y - 0 0 6 -2,-0.4 -10,-0.2 1,-0.1 2,-0.1 -0.554 24.2-126.2 -78.2 138.3 8.1 7.1 -0.5 48 49 A A - 0 0 34 -12,-0.4 -12,-0.5 -2,-0.2 2,-0.2 -0.409 21.6-132.7 -80.7 159.4 9.2 3.5 -0.4 49 50 A M + 0 0 27 -2,-0.1 2,-0.3 -14,-0.1 -14,-0.1 -0.558 25.0 170.7-107.6 173.4 6.8 0.7 0.4 50 51 A G - 0 0 26 -16,-0.3 -16,-0.7 -2,-0.2 2,-0.6 -0.972 34.7 -96.2-169.4 172.4 7.0 -2.3 2.7 51 52 A F E +C 33 0B 105 -2,-0.3 2,-0.2 -18,-0.2 -18,-0.2 -0.922 42.4 169.6-109.4 120.9 5.1 -5.2 4.3 52 53 A D E -C 32 0B 40 -20,-2.0 -20,-1.3 -2,-0.6 3,-0.0 -0.663 25.5-167.2-120.0 175.9 3.8 -4.8 7.9 53 54 A D + 0 0 108 -2,-0.2 -1,-0.1 -22,-0.1 0, 0.0 0.574 68.2 67.6-129.8 -45.9 1.4 -6.7 10.1 54 55 A T S S- 0 0 96 -22,-0.1 2,-0.3 1,-0.1 -2,-0.1 -0.018 74.0-128.4 -71.0-179.0 0.6 -4.4 13.0 55 56 A V - 0 0 81 -3,-0.0 2,-0.1 6,-0.0 -1,-0.1 -0.941 14.8-113.4-134.9 155.6 -1.5 -1.2 12.7 56 57 A E - 0 0 69 -2,-0.3 2,-1.5 1,-0.1 3,-0.5 -0.291 40.3 -95.6 -82.1 170.2 -1.0 2.4 13.8 57 58 A E S S- 0 0 210 1,-0.3 -1,-0.1 -2,-0.1 0, 0.0 -0.231 113.2 -11.1 -81.1 47.3 -3.0 4.2 16.4 58 59 A G S S+ 0 0 39 -2,-1.5 2,-0.4 1,-0.1 -1,-0.3 0.631 84.8 165.8 121.5 72.7 -5.2 5.6 13.7 59 60 A D - 0 0 17 -3,-0.5 2,-1.7 13,-0.1 13,-0.2 -0.910 48.9-102.8-117.0 143.4 -3.9 5.1 10.2 60 61 A H - 0 0 46 11,-1.8 2,-0.7 -2,-0.4 11,-0.2 -0.449 42.6-160.8 -65.0 88.6 -5.9 5.5 7.0 61 62 A V - 0 0 33 -2,-1.7 2,-0.5 9,-0.2 9,-0.3 -0.662 10.1-174.4 -78.5 113.5 -6.5 1.8 6.3 62 63 A F - 0 0 33 7,-2.3 7,-0.4 -2,-0.7 2,-0.1 -0.952 20.6-131.8-116.2 118.8 -7.3 1.5 2.7 63 64 A E - 0 0 143 -2,-0.5 5,-0.2 5,-0.2 2,-0.1 -0.435 29.0-169.4 -67.9 136.2 -8.4 -1.9 1.3 64 65 A Y - 0 0 29 3,-3.9 2,-3.4 -2,-0.1 3,-0.5 -0.361 48.4 -48.7-112.4-167.3 -6.6 -3.0 -1.9 65 66 A D S S- 0 0 109 1,-0.3 3,-0.1 -2,-0.1 -1,-0.0 -0.358 123.4 -38.3 -66.5 70.7 -6.9 -5.7 -4.5 66 67 A G S S+ 0 0 66 -2,-3.4 2,-0.3 1,-0.3 -1,-0.3 0.845 127.0 96.1 75.7 36.4 -7.1 -8.3 -1.8 67 68 A V S S- 0 0 13 -3,-0.5 -3,-3.9 -37,-0.1 2,-0.3 -0.985 71.0-117.2-153.3 154.7 -4.6 -6.6 0.4 68 69 A K E +d 32 0B 104 -37,-1.3 -35,-2.6 -2,-0.3 2,-0.3 -0.713 31.1 179.5 -96.8 147.1 -4.4 -4.2 3.3 69 70 A V E -d 33 0B 0 -7,-0.4 -7,-2.3 -2,-0.3 2,-0.3 -0.984 6.5-173.6-145.9 152.2 -2.9 -0.8 3.1 70 71 A V E -d 34 0B 4 -37,-3.9 -35,-1.1 -2,-0.3 2,-0.4 -0.962 7.6-157.7-144.7 158.8 -2.3 2.2 5.5 71 72 A I E -d 35 0B 0 -2,-0.3 -11,-1.8 -11,-0.2 -35,-0.1 -0.990 23.7-118.0-143.9 130.8 -1.0 5.7 5.3 72 73 A D > - 0 0 42 -37,-1.2 4,-1.4 -2,-0.4 -13,-0.1 -0.063 28.6-113.4 -59.1 166.4 0.3 7.9 8.0 73 74 A P T 4 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 -14,-0.0 0.725 119.2 45.9 -75.0 -23.1 -1.4 11.2 8.9 74 75 A F T 4 S+ 0 0 181 2,-0.2 -38,-0.1 1,-0.1 -2,-0.0 0.771 117.8 41.2 -87.8 -30.8 1.5 13.1 7.6 75 76 A S T >4 S+ 0 0 2 -40,-0.2 3,-1.4 1,-0.2 -1,-0.1 0.639 99.5 77.0 -89.2 -18.2 1.9 11.1 4.4 76 77 A M G >< S+ 0 0 25 -4,-1.4 3,-1.6 1,-0.3 -1,-0.2 0.925 96.2 45.5 -55.9 -49.4 -1.9 11.0 4.0 77 78 A P G 3 S+ 0 0 96 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 0.423 106.4 64.8 -75.0 1.9 -1.9 14.6 2.7 78 79 A Y G < S+ 0 0 131 -3,-1.4 -2,-0.2 1,-0.1 -3,-0.1 0.314 112.4 30.2-104.2 4.3 1.1 13.6 0.6 79 80 A V S X S+ 0 0 0 -3,-1.6 3,-1.2 -4,-0.1 2,-0.7 -0.047 75.3 166.2-151.8 33.4 -1.0 11.2 -1.5 80 81 A N T 3 S- 0 0 124 1,-0.3 -71,-0.2 -3,-0.2 3,-0.1 -0.426 88.7 -30.8 -60.3 104.1 -4.4 12.7 -1.5 81 82 A G T 3 S+ 0 0 26 -73,-2.5 -1,-0.3 -2,-0.7 -72,-0.2 0.669 111.2 146.4 56.2 16.3 -6.1 10.7 -4.2 82 83 A A < - 0 0 6 -3,-1.2 -72,-1.9 -74,-0.3 2,-0.4 -0.175 46.9-121.3 -75.5 173.8 -2.6 10.6 -5.7 83 84 A E E -aB 10 98A 70 15,-1.9 15,-2.5 -74,-0.2 2,-0.6 -0.979 15.1-161.2-124.9 133.3 -1.3 7.7 -7.7 84 85 A L E -aB 11 97A 3 -74,-0.6 2,-0.9 -2,-0.4 -72,-0.8 -0.936 4.2-166.0-117.1 108.7 1.8 5.6 -6.8 85 86 A D E - B 0 96A 67 11,-1.7 11,-0.8 -2,-0.6 2,-0.5 -0.825 10.0-158.8 -97.4 102.3 3.2 3.6 -9.7 86 87 A Y E - B 0 95A 23 -2,-0.9 9,-0.2 9,-0.2 2,-0.1 -0.711 8.7-143.9 -85.3 123.7 5.7 1.1 -8.3 87 88 A V E - B 0 94A 55 7,-0.7 7,-0.9 -2,-0.5 2,-0.5 -0.468 5.6-142.5 -83.8 157.5 8.2 -0.2 -10.8 88 89 A V E + B 0 93A 49 5,-0.2 5,-0.3 -2,-0.1 2,-0.3 -0.982 42.3 115.8-127.0 120.3 9.5 -3.8 -10.8 89 90 A D E > + B 0 92A 105 3,-1.4 3,-3.0 -2,-0.5 -2,-0.0 -0.947 57.9 6.4-165.3 177.8 13.1 -4.6 -11.6 90 91 A F T 3 S- 0 0 216 -2,-0.3 0, 0.0 1,-0.3 0, 0.0 0.060 125.9 -27.4 35.1-140.3 16.3 -6.0 -10.2 91 92 A M T 3 S- 0 0 188 2,-0.1 -1,-0.3 -3,-0.0 2,-0.1 0.010 141.6 -12.3 -89.9 27.4 15.8 -7.5 -6.7 92 93 A G E < S-B 89 0A 30 -3,-3.0 -3,-1.4 0, 0.0 2,-0.3 -0.432 84.3-121.0-177.2-100.5 13.0 -5.0 -6.1 93 94 A G E -B 88 0A 38 -5,-0.3 -5,-0.2 -2,-0.1 2,-0.2 -0.939 29.5 -73.7 167.4-144.3 12.0 -2.0 -8.3 94 95 A G E -B 87 0A 19 -7,-0.9 -7,-0.7 -2,-0.3 2,-0.5 -0.774 31.3-109.1-138.6-178.1 11.7 1.7 -8.0 95 96 A F E +B 86 0A 83 -2,-0.2 2,-0.4 -9,-0.2 -49,-0.2 -0.958 37.3 164.7-125.6 113.3 9.4 4.4 -6.5 96 97 A T E -B 85 0A 58 -11,-0.8 -11,-1.7 -2,-0.5 2,-0.4 -0.991 9.2-177.7-130.9 136.1 7.3 6.5 -8.8 97 98 A I E -B 84 0A 46 -2,-0.4 2,-0.4 -13,-0.3 -13,-0.2 -0.998 6.0-163.8-135.2 136.9 4.3 8.7 -8.0 98 99 A R E -B 83 0A 178 -15,-2.5 -15,-1.9 -2,-0.4 -2,-0.0 -0.962 1.9-162.0-123.5 138.7 2.1 10.8 -10.3 99 100 A N 0 0 125 -2,-0.4 -17,-0.1 -17,-0.2 -18,-0.1 -0.981 360.0 360.0-123.8 122.9 -0.2 13.6 -9.4 100 101 A P 0 0 148 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.613 360.0 360.0 -75.0 360.0 -3.0 14.8 -11.8