==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CELL CYCLE 12-OCT-10 2XTX . COMPND 2 MOLECULE: QNRB1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR M.W.VETTING,S.S.HEGDE,C.H.PARK,G.A.JACOBY,D.C.HOOPER,J.S.BLA . 420 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19032.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 331 78.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 139 33.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 65 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 2 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 . 45 1 9 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 PARALLEL BRIDGES PER LADDER . 1 1 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 . 2 2 2 0 0 2 0 2 1 1 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 G 0 0 69 0, 0.0 21,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-161.6 18.3 5.7 2.8 2 -1 A S + 0 0 106 2,-0.1 2,-0.3 19,-0.0 21,-0.1 -0.963 360.0 27.9-100.4 12.9 18.3 7.9 1.1 3 0 A H S S+ 0 0 53 19,-0.4 21,-2.7 3,-0.0 2,-0.4 -0.696 79.8 146.8-128.7 77.5 19.8 10.3 3.6 4 1 A M B +a 24 0A 81 -2,-0.3 21,-0.2 19,-0.2 22,-0.1 -0.881 59.3 5.5-114.1 144.9 21.9 8.2 6.0 5 2 A A S S+ 0 0 77 19,-1.7 21,-0.2 -2,-0.4 -1,-0.2 0.783 73.7 167.4 56.2 37.5 25.2 9.1 7.7 6 3 A L - 0 0 50 18,-0.5 21,-2.1 -3,-0.2 2,-0.2 -0.410 18.1-162.5 -65.8 157.1 25.4 12.8 6.7 7 4 A A E +k 27 0B 70 19,-0.2 2,-0.3 -2,-0.1 21,-0.2 -0.695 13.3 173.8-147.9 90.7 28.0 14.8 8.6 8 5 A L E -k 28 0B 12 19,-2.5 21,-2.3 -2,-0.2 2,-0.4 -0.741 7.8-171.8 -99.4 147.2 27.6 18.5 8.5 9 6 A V E -k 29 0B 97 -2,-0.3 21,-0.2 19,-0.2 22,-0.1 -0.958 66.8 -15.6-141.3 120.2 29.7 21.0 10.4 10 7 A G S S+ 0 0 50 19,-3.0 2,-0.2 -2,-0.4 21,-0.2 0.624 90.2 147.0 68.8 17.1 29.1 24.8 10.7 11 8 A E - 0 0 75 18,-0.3 21,-2.8 1,-0.0 2,-0.7 -0.578 51.6-130.8 -90.6 145.9 26.8 25.0 7.7 12 9 A K B -s 32 0C 129 -2,-0.2 2,-0.4 19,-0.2 21,-0.2 -0.870 36.5-128.6 -84.9 119.5 23.8 27.3 7.1 13 10 A I - 0 0 2 19,-2.6 2,-0.1 -2,-0.7 5,-0.0 -0.575 16.7-117.0 -80.0 126.7 21.1 24.9 6.0 14 11 A D > - 0 0 109 -2,-0.4 3,-1.7 1,-0.1 4,-0.5 -0.372 26.9-117.8 -59.2 135.2 19.2 25.7 2.7 15 12 A R T 3 S+ 0 0 149 1,-0.3 22,-2.4 21,-0.1 3,-0.2 0.786 109.6 28.5 -45.2 -44.1 15.5 26.4 3.4 16 13 A N T 3 S+ 0 0 117 1,-0.2 3,-0.4 20,-0.1 -1,-0.3 0.375 89.0 106.4-104.9 6.4 14.2 23.5 1.2 17 14 A R S < S+ 0 0 89 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.1 0.863 95.6 18.6 -53.9 -42.9 17.2 21.1 1.6 18 15 A F S > S+ 0 0 5 -4,-0.5 3,-2.3 19,-0.3 -1,-0.2 0.420 83.8 145.9-112.9 1.9 15.4 18.7 4.0 19 16 A T T 3 S- 0 0 34 -3,-0.4 19,-0.1 1,-0.3 21,-0.1 -0.130 81.4 -10.2 -51.2 122.7 11.7 19.4 3.6 20 17 A G T 3 S+ 0 0 53 19,-1.5 -1,-0.3 1,-0.2 2,-0.2 0.569 107.1 128.6 67.5 10.6 9.5 16.3 4.0 21 18 A E < - 0 0 59 -3,-2.3 21,-3.0 18,-0.1 2,-0.5 -0.506 59.0-126.0 -95.4 163.6 12.6 14.0 4.0 22 19 A K E - b 0 42A 94 19,-0.2 -19,-0.4 -2,-0.2 2,-0.4 -0.954 26.4-172.0-108.3 127.1 13.7 11.3 6.3 23 20 A I E - b 0 43A 0 19,-3.4 21,-2.3 -2,-0.5 2,-0.3 -0.977 6.2-169.4-123.7 130.7 17.2 11.7 7.7 24 21 A E E -ab 4 44A 38 -21,-2.7 -19,-1.7 -2,-0.4 -18,-0.5 -0.925 53.5 -8.0-130.5 147.6 19.0 9.0 9.7 25 22 A N S S+ 0 0 98 19,-2.2 2,-0.3 -2,-0.3 21,-0.2 0.839 89.8 143.0 43.7 51.7 22.1 8.4 11.8 26 23 A S - 0 0 1 18,-0.3 21,-2.7 -21,-0.2 2,-0.4 -0.821 45.2-134.9-122.9 158.4 23.5 11.8 10.9 27 24 A T E -kl 7 47B 46 -21,-2.1 -19,-2.5 -2,-0.3 2,-0.4 -0.946 14.5-178.1-117.7 133.8 25.5 14.5 12.7 28 25 A F E -k 8 0B 0 19,-3.2 2,-0.6 -2,-0.4 3,-0.4 -0.874 10.3-172.5-128.0 96.2 24.9 18.3 12.5 29 26 A F E S-k 9 0B 49 -21,-2.3 -19,-3.0 -2,-0.4 -18,-0.3 -0.816 71.6 -20.6 -93.8 122.6 27.4 20.2 14.5 30 27 A N S S+ 0 0 72 -2,-0.6 2,-0.3 25,-0.4 -1,-0.2 0.860 92.1 162.8 50.2 42.1 26.8 24.0 14.9 31 28 A C - 0 0 2 -3,-0.4 27,-2.0 -21,-0.2 2,-0.8 -0.678 37.0-132.9 -93.3 150.2 24.4 24.0 11.9 32 29 A D B +st 12 58C 48 -21,-2.8 -19,-2.6 -2,-0.3 27,-0.1 -0.852 33.1 162.1-109.7 100.1 22.0 26.8 11.3 33 30 A F > + 0 0 0 25,-2.8 3,-2.1 -2,-0.8 26,-0.1 0.149 26.9 144.7 -97.7 13.3 18.5 25.6 10.4 34 31 A S T 3 S+ 0 0 32 1,-0.3 27,-0.2 24,-0.2 3,-0.1 -0.317 75.0 4.4 -63.0 138.0 16.9 29.0 11.1 35 32 A G T 3 S+ 0 0 32 25,-1.5 -1,-0.3 1,-0.2 26,-0.1 0.402 97.8 147.5 68.8 -2.0 14.0 29.8 8.8 36 33 A A < - 0 0 1 -3,-2.1 27,-2.7 24,-0.2 2,-0.9 -0.322 53.7-123.6 -66.6 144.9 14.4 26.3 7.3 37 34 A D B +y 63 0D 29 -22,-2.4 -19,-0.3 25,-0.2 -18,-0.2 -0.819 42.2 159.9 -89.1 106.8 11.3 24.5 6.0 38 35 A L > + 0 0 2 25,-2.7 3,-2.0 -2,-0.9 -1,-0.1 -0.046 14.5 154.9-117.3 29.0 11.3 21.2 7.9 39 36 A S T 3 S- 0 0 33 1,-0.3 -19,-1.5 28,-0.1 27,-0.2 -0.380 77.9 -4.2 -60.9 128.7 7.6 20.4 7.4 40 37 A G T 3 S+ 0 0 38 25,-2.4 -1,-0.3 1,-0.2 2,-0.2 0.586 97.7 147.2 64.2 8.8 7.1 16.7 7.6 41 38 A T < - 0 0 0 -3,-2.0 27,-2.5 24,-0.2 2,-0.5 -0.561 33.8-154.9 -77.3 141.6 10.8 16.2 8.0 42 39 A E E -bc 22 68A 38 -21,-3.0 -19,-3.4 -2,-0.2 2,-0.5 -0.972 10.2-170.7-124.5 121.4 11.9 13.2 10.1 43 40 A F E -bc 23 69A 0 25,-3.3 27,-2.6 -2,-0.5 2,-0.4 -0.937 8.3-177.4-107.6 133.1 15.2 12.9 11.9 44 41 A I E -bc 24 70A 38 -21,-2.3 -19,-2.2 -2,-0.5 -18,-0.3 -0.993 66.9 -7.3-133.1 125.3 16.1 9.6 13.5 45 42 A G S S+ 0 0 33 25,-2.4 2,-0.3 -2,-0.4 27,-0.2 0.816 92.7 151.3 63.9 32.3 19.2 8.8 15.6 46 43 A C - 0 0 3 24,-0.4 27,-2.5 -21,-0.2 2,-0.6 -0.742 41.7-139.9-103.1 147.8 20.7 12.2 14.7 47 44 A Q B +lm 27 73B 53 -21,-2.7 -19,-3.2 -2,-0.3 27,-0.1 -0.899 24.4 167.6-106.3 118.4 23.2 14.2 16.8 48 45 A F + 0 0 0 25,-2.6 2,-0.4 -2,-0.6 -18,-0.3 0.167 57.5 79.3-112.2 15.7 22.6 18.0 16.8 49 46 A Y - 0 0 42 7,-0.2 2,-0.8 24,-0.1 7,-0.2 -0.984 62.6-150.3-132.7 135.1 25.0 18.8 19.7 50 47 A D B >> -B 55 0E 28 5,-2.5 4,-2.8 -2,-0.4 5,-0.8 -0.862 2.6-166.5-106.6 101.5 28.8 19.1 19.8 51 48 A R T 45S+ 0 0 193 -2,-0.8 -1,-0.1 1,-0.2 5,-0.0 0.681 87.6 60.6 -60.1 -16.8 30.2 18.1 23.1 52 49 A E T 45S+ 0 0 153 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.962 120.7 18.4 -74.3 -58.0 33.5 19.7 22.0 53 50 A S T 45S- 0 0 52 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.599 98.7-129.4 -87.7 -13.7 32.3 23.3 21.5 54 51 A Q T <5 + 0 0 138 -4,-2.8 2,-0.4 1,-0.3 -3,-0.2 0.761 59.9 144.9 64.4 27.0 29.2 22.8 23.6 55 52 A K B < -B 50 0E 103 -5,-0.8 -5,-2.5 1,-0.0 -25,-0.4 -0.773 33.8-163.1 -96.6 139.3 27.2 24.2 20.7 56 53 A G - 0 0 13 -2,-0.4 2,-0.3 20,-0.4 -7,-0.2 -0.269 32.0 -90.8 -94.4-167.1 23.7 23.1 19.7 57 54 A C - 0 0 4 18,-0.3 21,-2.3 -9,-0.2 2,-0.6 -0.771 32.8-117.8-106.0 157.8 22.0 23.8 16.4 58 55 A N B +tu 32 78C 49 -27,-2.0 -25,-2.8 -2,-0.3 -24,-0.2 -0.858 38.8 159.0 -99.1 121.4 19.8 26.8 15.6 59 56 A F > + 0 0 0 19,-3.1 3,-2.2 -2,-0.6 -24,-0.2 0.148 24.5 147.9-120.1 11.6 16.1 26.0 14.6 60 57 A S T 3 S+ 0 0 21 1,-0.3 -25,-1.5 18,-0.2 -24,-0.2 -0.219 75.0 0.4 -56.7 135.1 14.8 29.5 15.5 61 58 A R T 3 S+ 0 0 169 19,-2.0 -1,-0.3 -27,-0.2 21,-0.1 0.513 95.3 149.1 63.5 6.9 11.8 30.5 13.2 62 59 A A < - 0 0 0 -3,-2.2 21,-2.3 18,-0.2 2,-0.6 -0.329 54.9-116.3 -65.3 150.7 12.0 27.1 11.4 63 60 A M B +yz 37 83D 72 -27,-2.7 -25,-2.7 19,-0.2 21,-0.1 -0.846 43.8 164.7 -86.9 119.8 8.8 25.7 10.0 64 61 A L > + 0 0 0 19,-3.0 3,-2.3 -2,-0.6 -1,-0.1 0.067 8.3 153.7-129.4 19.8 8.4 22.4 11.9 65 62 A K T 3 S- 0 0 85 1,-0.3 -25,-2.4 18,-0.2 -24,-0.2 -0.353 83.4 -7.3 -55.1 125.1 4.8 21.5 11.3 66 63 A D T 3 S+ 0 0 81 19,-2.0 -1,-0.3 -27,-0.2 20,-0.1 0.605 96.3 154.4 61.7 12.4 4.6 17.7 11.6 67 64 A A < - 0 0 0 -3,-2.3 21,-2.2 18,-0.2 2,-0.4 -0.305 29.5-150.1 -64.1 158.4 8.4 17.4 12.0 68 65 A I E -cd 42 88A 28 -27,-2.5 -25,-3.3 19,-0.2 2,-0.5 -0.993 18.0-175.9-138.6 125.7 9.6 14.4 13.9 69 66 A F E -cd 43 89A 0 19,-2.6 21,-2.8 -2,-0.4 2,-0.4 -0.995 13.3-179.9-117.3 125.5 12.7 13.9 16.0 70 67 A K E -cd 44 90A 71 -27,-2.6 -25,-2.4 -2,-0.5 -24,-0.4 -0.990 67.5 -13.5-131.4 123.1 13.2 10.4 17.2 71 68 A S S S+ 0 0 66 19,-2.7 2,-0.3 -2,-0.4 21,-0.2 0.899 96.6 147.3 51.2 47.0 16.1 9.3 19.4 72 69 A C - 0 0 5 18,-0.3 21,-2.2 -27,-0.2 2,-0.9 -0.761 54.2-126.3-107.6 154.9 18.0 12.5 18.6 73 70 A D B +mn 47 93B 33 -27,-2.5 -25,-2.6 -2,-0.3 21,-0.2 -0.878 36.7 163.6 -99.2 100.6 20.4 14.5 20.7 74 71 A L > + 0 0 0 19,-3.4 3,-2.2 -2,-0.9 20,-0.1 -0.015 15.1 157.8-102.5 24.1 18.9 18.0 20.6 75 72 A S T 3 S+ 0 0 4 1,-0.3 -18,-0.3 18,-0.2 21,-0.2 -0.208 72.7 3.4 -52.1 140.2 20.9 19.4 23.6 76 73 A M T 3 S+ 0 0 100 19,-2.6 -20,-0.4 1,-0.2 -1,-0.3 0.498 91.9 163.2 62.1 5.6 21.1 23.2 23.6 77 74 A A < - 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