==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE, BIOSYNTHETIC PROTEIN 08-MAY-08 3D2O . COMPND 2 MOLECULE: UPF0343 PROTEIN NGO0387; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA GONORRHOEAE; . AUTHOR M.A.SWAIRJO . 487 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23196.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 348 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 180 37.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 4 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 . 29 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 110 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 2 0 0 3 0 1 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 2 0 0 2 2 2 0 4 0 0 2 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 14 A R 0 0 243 0, 0.0 454,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.9 50.6 36.3 25.8 2 15 A N - 0 0 83 453,-0.0 453,-0.1 0, 0.0 39,-0.0 0.784 360.0-140.7-105.0 -41.0 49.2 35.6 22.4 3 16 A L - 0 0 42 451,-0.0 2,-0.2 2,-0.0 448,-0.1 0.756 15.0-114.5 81.0 119.4 45.5 35.2 22.1 4 17 A P - 0 0 47 0, 0.0 2,-0.5 0, 0.0 3,-0.1 -0.532 29.4-129.7 -77.4 151.9 43.6 32.7 20.0 5 18 A I E -A 38 0A 0 33,-2.8 33,-2.6 -2,-0.2 480,-0.2 -0.925 3.4-145.3-106.9 126.4 41.5 34.2 17.2 6 19 A N E S- 0 0 56 478,-0.8 2,-0.3 -2,-0.5 479,-0.2 0.922 82.7 -2.9 -54.1 -50.7 37.9 33.1 17.0 7 20 A Q E + B 0 484A 11 477,-1.5 477,-2.1 30,-0.1 2,-0.3 -0.978 65.7 171.0-148.6 132.1 37.8 33.3 13.2 8 21 A V E +AB 36 483A 0 28,-2.3 28,-2.9 -2,-0.3 2,-0.3 -0.996 34.3 76.6-139.6 141.3 40.4 34.5 10.6 9 22 A G E S-AB 35 482A 0 473,-2.5 473,-2.5 -2,-0.3 2,-0.3 -0.890 74.6 -23.4 165.7-131.4 40.3 34.3 6.8 10 23 A I E -AB 34 481A 1 24,-2.8 24,-2.2 -2,-0.3 2,-0.4 -0.850 43.8-161.4-118.9 152.7 38.7 36.1 3.9 11 24 A K E + B 0 480A 46 469,-2.3 469,-2.3 -2,-0.3 22,-0.2 -0.986 63.6 8.7-138.2 141.8 35.5 38.1 3.5 12 25 A D E + 0 0 58 -2,-0.4 2,-0.6 20,-0.3 21,-0.2 0.857 66.1 166.2 59.4 44.0 33.3 39.1 0.6 13 26 A L E -A 32 0A 18 19,-2.1 19,-2.8 -3,-0.1 2,-0.3 -0.800 30.3-141.3 -78.6 123.8 34.9 37.0 -2.1 14 27 A R E +A 31 0A 148 -2,-0.6 17,-0.2 464,-0.2 464,-0.1 -0.725 31.7 164.8 -94.3 140.4 32.5 37.2 -4.9 15 28 A F E -A 30 0A 33 15,-2.2 15,-2.8 -2,-0.3 2,-0.2 -0.992 38.2-114.5-159.6 135.4 32.1 33.8 -6.8 16 29 A P E -A 29 0A 95 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.577 39.2-175.7 -79.3 143.0 29.8 32.2 -9.3 17 30 A I E -A 28 0A 19 11,-2.4 11,-3.4 -2,-0.2 2,-0.5 -0.983 26.6-144.5-133.3 152.5 27.9 29.1 -7.9 18 31 A T E -A 27 0A 56 -2,-0.3 43,-2.7 41,-0.3 2,-0.4 -0.970 27.6-159.3-109.5 128.8 25.5 26.4 -9.1 19 32 A L E -Ac 26 61A 2 7,-3.6 7,-2.0 -2,-0.5 2,-0.5 -0.934 8.6-158.1-115.0 133.8 23.0 25.5 -6.4 20 33 A K E +A 25 0A 122 41,-3.3 43,-0.3 -2,-0.4 2,-0.2 -0.927 23.7 156.9-111.5 123.3 20.9 22.3 -6.1 21 34 A T E > -A 24 0A 26 3,-2.6 3,-1.4 -2,-0.5 142,-0.0 -0.737 58.5 -80.8-126.7-176.6 17.7 22.3 -4.0 22 35 A A T 3 S+ 0 0 85 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 0.769 126.3 49.0 -54.2 -31.2 14.5 20.2 -3.9 23 36 A E T 3 S- 0 0 112 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.558 123.5 -72.4 -95.7 -2.4 12.9 22.1 -6.8 24 37 A G E < -A 21 0A 35 -3,-1.4 -3,-2.6 2,-0.0 2,-0.3 -0.879 54.6 -62.5 142.0-175.3 15.9 22.0 -9.2 25 38 A T E +A 20 0A 85 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.829 46.0 177.9-106.5 143.6 19.4 23.3 -9.9 26 39 A Q E -A 19 0A 38 -7,-2.0 -7,-3.6 -2,-0.3 2,-0.5 -0.996 26.9-125.4-147.1 154.2 20.2 27.0 -10.6 27 40 A S E +A 18 0A 96 -2,-0.3 -9,-0.3 -9,-0.3 2,-0.2 -0.853 40.7 153.8 -98.2 127.0 23.2 29.2 -11.4 28 41 A T E -A 17 0A 13 -11,-3.4 -11,-2.4 -2,-0.5 2,-0.4 -0.719 41.6-109.6-136.5-172.6 23.7 32.3 -9.1 29 42 A V E -A 16 0A 77 -13,-0.2 2,-0.2 -2,-0.2 -15,-0.0 -0.994 36.5-169.6-125.3 126.2 26.5 34.6 -7.8 30 43 A A E -A 15 0A 1 -15,-2.8 -15,-2.2 -2,-0.4 2,-0.4 -0.661 22.7-138.1-106.9 162.6 27.5 34.4 -4.1 31 44 A R E -AD 14 87A 97 56,-2.3 56,-2.4 -17,-0.2 2,-0.4 -0.994 29.2-156.3-111.1 133.7 29.6 36.4 -1.7 32 45 A L E -AD 13 86A 1 -19,-2.8 -19,-2.1 -2,-0.4 2,-0.5 -0.894 19.1-170.8-112.2 134.3 31.7 34.1 0.6 33 46 A T E - D 0 85A 27 52,-2.1 52,-2.8 -2,-0.4 2,-0.4 -0.999 17.3-179.5-114.1 124.9 33.2 34.7 4.0 34 47 A M E +AD 10 84A 0 -24,-2.2 -24,-2.8 -2,-0.5 2,-0.3 -0.983 10.1 157.6-131.6 116.6 35.6 31.7 4.8 35 48 A T E -AD 9 83A 5 48,-2.3 48,-2.4 -2,-0.4 2,-0.3 -0.953 21.8-160.3-140.0 153.7 37.4 31.7 8.2 36 49 A V E -AD 8 82A 1 -28,-2.9 -28,-2.3 -2,-0.3 46,-0.3 -0.889 34.2 -95.7-128.5 168.8 39.2 29.2 10.6 37 50 A Y E - 0 0 55 44,-2.4 44,-0.3 -2,-0.3 43,-0.2 -0.591 32.4-151.2 -80.3 139.1 40.1 29.4 14.3 38 51 A L E -A 5 0A 2 -33,-2.6 -33,-2.8 -2,-0.2 7,-0.1 -0.973 12.0-137.5-114.1 115.9 43.6 30.4 15.0 39 52 A P > - 0 0 46 0, 0.0 3,-1.9 0, 0.0 -33,-0.0 -0.328 28.9-103.4 -69.9 156.8 45.2 29.0 18.3 40 53 A A T 3 S+ 0 0 38 1,-0.3 -2,-0.0 -36,-0.1 0, 0.0 0.835 116.2 54.6 -43.1 -44.2 47.3 31.3 20.5 41 54 A E T 3 S+ 0 0 186 2,-0.0 2,-0.4 -39,-0.0 -1,-0.3 0.607 89.5 85.2 -77.5 -10.3 50.6 29.9 19.4 42 55 A Q < - 0 0 61 -3,-1.9 3,-0.1 1,-0.1 -4,-0.0 -0.774 62.7-153.9 -98.4 132.1 50.2 30.4 15.7 43 56 A K - 0 0 136 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.921 69.0 -13.9 -70.7 -45.3 51.1 33.8 14.1 44 57 A G - 0 0 16 403,-0.1 -1,-0.2 402,-0.0 2,-0.1 -0.958 58.1-116.2-152.9 167.8 48.8 33.6 11.1 45 58 A T - 0 0 17 -2,-0.3 2,-0.6 -3,-0.1 -36,-0.1 -0.179 41.4 -96.8 -92.4-168.7 46.6 31.5 8.8 46 59 A H > - 0 0 64 1,-0.1 3,-1.4 31,-0.1 4,-0.5 -0.811 37.1-176.5-121.8 87.6 47.0 30.7 5.1 47 60 A M T >> S+ 0 0 45 -2,-0.6 3,-0.8 1,-0.3 4,-0.8 0.769 75.6 56.0 -65.8 -33.5 44.9 33.2 3.1 48 61 A S H 3> S+ 0 0 95 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.735 95.7 69.2 -71.1 -18.3 45.4 32.0 -0.4 49 62 A R H <> S+ 0 0 78 -3,-1.4 4,-2.0 1,-0.2 -1,-0.2 0.754 91.4 59.1 -75.2 -26.3 44.2 28.5 0.5 50 63 A F H <> S+ 0 0 0 -3,-0.8 4,-1.4 -4,-0.5 -1,-0.2 0.929 111.0 41.0 -64.9 -44.5 40.6 29.7 1.0 51 64 A V H X S+ 0 0 32 -4,-0.8 4,-2.3 1,-0.2 -2,-0.2 0.899 111.2 58.2 -71.1 -39.5 40.5 30.9 -2.6 52 65 A A H X S+ 0 0 37 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.903 103.3 54.2 -52.6 -45.2 42.3 27.7 -3.7 53 66 A L H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.940 110.1 44.8 -56.7 -50.0 39.5 25.7 -2.2 54 67 A M H < S+ 0 0 17 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.899 113.7 49.5 -62.6 -43.0 36.8 27.5 -4.2 55 68 A E H < S+ 0 0 122 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.916 112.5 49.0 -61.7 -40.9 38.8 27.4 -7.4 56 69 A Q H < S+ 0 0 122 -4,-2.8 2,-0.3 -5,-0.2 -2,-0.2 0.812 96.0 82.0 -69.7 -34.9 39.4 23.6 -7.0 57 70 A H < + 0 0 30 -4,-1.9 12,-0.0 -5,-0.2 -4,-0.0 -0.577 42.7 165.6 -90.7 133.9 35.8 22.6 -6.2 58 71 A T + 0 0 124 -2,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.514 37.1 113.6-124.1 -9.0 33.5 22.2 -9.1 59 72 A E S S- 0 0 103 1,-0.1 -41,-0.3 6,-0.1 2,-0.1 -0.184 73.5 -93.9 -78.4 159.1 30.6 20.4 -7.6 60 73 A V - 0 0 54 1,-0.1 2,-0.4 -43,-0.1 -41,-0.2 -0.438 42.9-114.7 -71.4 139.5 27.1 21.7 -7.2 61 74 A L B +c 19 0A 12 -43,-2.7 -41,-3.3 -2,-0.1 2,-0.3 -0.628 53.3 136.0 -77.5 133.8 26.4 23.4 -3.8 62 75 A D S > S- 0 0 50 -2,-0.4 4,-2.6 -43,-0.2 5,-0.2 -0.900 70.1 -76.6-158.0-178.1 23.8 21.7 -1.6 63 76 A F H > S+ 0 0 68 -43,-0.3 4,-1.5 -2,-0.3 5,-0.1 0.911 130.2 44.6 -56.5 -43.7 23.5 20.9 2.1 64 77 A A H > S+ 0 0 63 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.916 113.1 48.7 -67.9 -40.7 25.9 17.9 1.8 65 78 A Q H > S+ 0 0 16 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.838 107.2 56.5 -72.5 -31.2 28.5 19.6 -0.4 66 79 A L H X S+ 0 0 8 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.904 108.1 48.6 -63.8 -40.6 28.5 22.6 2.1 67 80 A H H X S+ 0 0 73 -4,-1.5 4,-2.4 -5,-0.2 5,-0.2 0.964 112.9 46.9 -57.7 -56.4 29.4 20.1 4.8 68 81 A R H X S+ 0 0 94 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.817 111.7 52.4 -55.2 -36.3 32.1 18.6 2.7 69 82 A L H X S+ 0 0 7 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.921 109.5 46.9 -67.5 -47.4 33.4 22.0 1.8 70 83 A T H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.872 115.4 46.9 -61.8 -41.0 33.7 23.2 5.4 71 84 A A H X S+ 0 0 36 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.945 112.4 49.0 -69.7 -45.0 35.4 19.9 6.4 72 85 A E H X S+ 0 0 66 -4,-2.5 4,-2.8 -5,-0.2 -2,-0.2 0.917 109.8 54.9 -60.1 -39.8 37.8 20.1 3.5 73 86 A M H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.936 106.1 47.5 -56.5 -54.2 38.5 23.8 4.4 74 87 A V H <>S+ 0 0 16 -4,-2.1 5,-3.0 1,-0.2 -1,-0.2 0.862 115.7 47.5 -60.8 -31.8 39.6 23.1 8.0 75 88 A A H ><5S+ 0 0 67 -4,-1.7 3,-1.0 3,-0.2 -1,-0.2 0.923 111.7 48.4 -72.3 -45.3 41.8 20.3 6.8 76 89 A L H 3<5S+ 0 0 55 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.841 115.6 44.6 -60.9 -37.3 43.4 22.3 4.0 77 90 A L T 3<5S- 0 0 1 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.379 110.8-123.5 -91.9 2.0 44.1 25.2 6.4 78 91 A D T < 5 + 0 0 109 -3,-1.0 2,-0.3 1,-0.2 -3,-0.2 0.929 65.0 131.1 55.3 54.8 45.4 22.9 9.1 79 92 A S < - 0 0 29 -5,-3.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.899 63.3-132.0-135.4 165.8 42.9 24.0 11.8 80 93 A R S S+ 0 0 104 -2,-0.3 37,-2.4 -43,-0.2 38,-0.5 0.593 86.8 15.2 -91.3 -14.2 40.5 22.5 14.3 81 94 A A E + E 0 116A 2 -44,-0.3 -44,-2.4 35,-0.2 2,-0.3 -0.993 62.6 145.9-161.3 152.6 37.5 24.7 13.5 82 95 A G E -DE 36 115A 0 33,-2.0 33,-2.8 -2,-0.3 2,-0.3 -0.980 27.4-124.4-178.3 173.6 36.0 27.1 11.0 83 96 A K E -DE 35 114A 68 -48,-2.4 -48,-2.3 -2,-0.3 2,-0.4 -0.993 5.6-164.3-135.0 143.7 33.0 28.6 9.1 84 97 A I E -DE 34 113A 0 29,-2.5 29,-2.6 -2,-0.3 2,-0.5 -0.996 12.1-174.4-121.4 125.9 31.9 29.1 5.5 85 98 A S E -DE 33 112A 30 -52,-2.8 -52,-2.1 -2,-0.4 2,-0.5 -0.982 2.1-170.0-121.5 128.0 29.1 31.5 4.9 86 99 A V E -DE 32 111A 3 25,-2.9 25,-2.5 -2,-0.5 2,-0.4 -0.982 1.7-172.1-122.9 119.1 27.7 31.8 1.4 87 100 A S E +DE 31 110A 44 -56,-2.4 -56,-2.3 -2,-0.5 23,-0.2 -0.929 19.5 143.4-114.7 132.5 25.2 34.7 0.5 88 101 A F E - E 0 109A 9 21,-2.7 21,-2.6 -2,-0.4 2,-0.2 -0.994 51.6 -92.8-162.2 156.3 23.4 34.9 -2.9 89 102 A P E - E 0 108A 47 0, 0.0 2,-0.4 0, 0.0 19,-0.2 -0.589 40.6-156.9 -72.5 147.1 20.2 35.8 -4.6 90 103 A F E - E 0 107A 5 17,-3.6 17,-3.5 -2,-0.2 2,-0.3 -0.992 3.0-154.7-130.0 128.1 17.9 32.8 -5.0 91 104 A F E - E 0 106A 85 -2,-0.4 2,-0.4 15,-0.2 15,-0.2 -0.836 9.3-174.4-105.8 148.3 15.1 32.5 -7.7 92 105 A R E - E 0 105A 34 13,-2.0 13,-2.0 -2,-0.3 2,-0.6 -0.999 29.5-115.8-139.7 137.4 11.9 30.5 -7.7 93 106 A K E - E 0 104A 94 -2,-0.4 11,-0.2 11,-0.2 2,-0.2 -0.567 38.2-172.2 -73.9 115.5 9.3 30.0 -10.4 94 107 A K E - E 0 103A 14 9,-3.6 9,-1.9 -2,-0.6 2,-0.4 -0.668 14.6-142.6-106.2 164.6 6.0 31.5 -9.3 95 108 A T E - E 0 102A 73 7,-0.2 7,-0.2 -2,-0.2 6,-0.1 -0.995 25.0-113.1-128.0 131.9 2.5 31.3 -10.9 96 109 A A > - 0 0 6 5,-3.1 4,-0.8 -2,-0.4 87,-0.1 -0.337 25.4-124.8 -63.9 140.8 -0.0 34.2 -10.9 97 110 A P T 4 S+ 0 0 41 0, 0.0 -1,-0.1 0, 0.0 86,-0.0 0.777 99.3 18.2 -64.3 -28.3 -3.2 33.5 -8.9 98 111 A V T 4 S+ 0 0 78 86,-0.1 85,-0.0 3,-0.1 -2,-0.0 0.856 131.2 35.9-105.7 -57.5 -5.8 34.1 -11.7 99 112 A S T 4 S- 0 0 51 1,-0.1 3,-0.1 2,-0.1 84,-0.0 0.809 89.1-136.4 -61.2 -34.1 -4.1 33.9 -15.1 100 113 A G < + 0 0 40 -4,-0.8 2,-0.1 1,-0.3 -1,-0.1 0.495 49.2 154.3 74.9 6.7 -1.6 31.1 -14.1 101 114 A I - 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