==== 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 2XTW . 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 . 845 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36970.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 630 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 258 30.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 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 . 103 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 106 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 0.8 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 87 2 17 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 . 4 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 6 5 4 1 2 2 1 4 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 94 0, 0.0 21,-1.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 132.4 -7.6 10.9 -81.6 2 -1 A S E -a 22 0A 88 19,-0.2 2,-0.3 21,-0.0 21,-0.2 -0.933 360.0-160.6-142.1 157.3 -3.9 11.7 -82.4 3 0 A H E -a 23 0A 55 19,-2.6 21,-1.3 -2,-0.3 2,-0.3 -0.967 13.7-166.3-132.9 147.1 -0.2 10.7 -82.1 4 1 A M E -a 24 0A 98 -2,-0.3 21,-0.2 19,-0.2 22,-0.0 -0.988 60.1 -1.0-135.5 143.3 3.0 12.9 -82.5 5 2 A A S S+ 0 0 72 19,-1.4 21,-0.2 -2,-0.3 2,-0.1 0.835 76.9 167.7 52.2 45.8 6.7 12.2 -82.9 6 3 A L - 0 0 45 18,-0.5 21,-2.4 -3,-0.1 2,-0.2 -0.463 25.4-163.4 -82.5 161.0 6.6 8.4 -82.8 7 4 A A E +j 27 0B 76 19,-0.2 2,-0.2 -2,-0.1 21,-0.2 -0.674 16.9 173.7-145.3 86.3 9.5 6.1 -83.7 8 5 A L E -j 28 0B 15 19,-2.6 21,-1.9 -2,-0.2 2,-0.3 -0.626 8.4-167.8 -91.6 153.4 8.3 2.5 -84.3 9 6 A V E -j 29 0B 96 -2,-0.2 21,-0.2 19,-0.2 22,-0.1 -0.906 60.6 -20.0-146.8 122.1 10.6 -0.2 -85.5 10 7 A G S S+ 0 0 44 19,-3.0 2,-0.2 -2,-0.3 21,-0.2 0.676 89.5 144.8 65.1 19.7 10.0 -3.7 -86.9 11 8 A E - 0 0 77 18,-0.3 21,-1.1 1,-0.0 2,-0.8 -0.563 51.8-129.0 -89.0 152.5 6.5 -3.9 -85.3 12 9 A K B -r 32 0C 128 -2,-0.2 21,-0.2 19,-0.2 2,-0.1 -0.880 29.0-137.3 -97.2 108.2 3.4 -5.6 -86.6 13 10 A I - 0 0 0 19,-1.6 2,-0.1 -2,-0.8 23,-0.0 -0.396 15.6-125.6 -65.9 133.3 0.6 -3.1 -86.4 14 11 A D > - 0 0 114 -2,-0.1 3,-1.3 1,-0.1 4,-0.4 -0.345 27.8-101.8 -74.2 157.8 -2.8 -4.3 -85.2 15 12 A R T 3 S+ 0 0 141 1,-0.3 22,-2.3 21,-0.2 3,-0.4 0.922 118.1 23.8 -41.3 -62.1 -6.0 -3.9 -87.2 16 13 A N T 3 S+ 0 0 97 1,-0.2 -1,-0.3 20,-0.1 20,-0.0 0.160 83.7 113.2-101.6 20.9 -7.3 -1.0 -85.1 17 14 A R S < S+ 0 0 100 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.1 0.809 101.2 9.4 -58.9 -29.1 -4.2 0.5 -83.7 18 15 A F S > S+ 0 0 1 -3,-0.4 3,-3.0 -4,-0.4 -1,-0.2 0.395 81.5 158.3-132.3 2.1 -4.6 3.7 -85.7 19 16 A T T 3 S- 0 0 41 1,-0.3 19,-0.2 -4,-0.2 21,-0.1 0.005 81.6 -14.4 -42.2 115.1 -8.1 3.5 -87.4 20 17 A G T 3 S+ 0 0 43 19,-0.3 -1,-0.3 1,-0.2 20,-0.1 0.520 104.8 134.4 71.4 5.9 -9.1 7.1 -88.3 21 18 A E < - 0 0 49 -3,-3.0 21,-3.0 20,-0.1 2,-0.4 -0.067 56.2-116.5 -81.6-176.4 -6.5 8.7 -86.2 22 19 A K E -ab 2 42A 66 -21,-1.5 -19,-2.6 19,-0.2 2,-0.4 -0.986 29.1-172.0-125.2 121.9 -4.1 11.6 -87.0 23 20 A I E -ab 3 43A 0 19,-3.4 21,-3.1 -2,-0.4 2,-0.4 -0.923 2.8-171.0-121.0 137.0 -0.3 10.9 -87.0 24 21 A E E -ab 4 44A 54 -21,-1.3 -19,-1.4 -2,-0.4 -18,-0.5 -0.964 55.6 -17.1-132.5 143.2 2.5 13.5 -87.3 25 22 A N S S+ 0 0 98 19,-1.8 2,-0.3 -2,-0.4 21,-0.2 0.729 89.6 137.1 45.2 37.9 6.2 13.6 -87.8 26 23 A S - 0 0 1 18,-0.4 21,-1.9 -21,-0.2 2,-0.4 -0.768 44.3-142.0-113.3 160.1 6.7 10.0 -86.9 27 24 A T E -jk 7 47B 26 -21,-2.4 -19,-2.6 -2,-0.3 2,-0.4 -0.952 13.3-178.2-118.5 140.6 8.8 7.3 -88.3 28 25 A F E -j 8 0B 0 19,-2.2 2,-0.5 -2,-0.4 3,-0.3 -0.950 13.2-166.4-131.0 116.3 8.0 3.6 -88.6 29 26 A F E -j 9 0B 43 -21,-1.9 -19,-3.0 -2,-0.4 -18,-0.3 -0.878 68.1 -11.7-104.6 134.6 10.8 1.5 -90.1 30 27 A N S S+ 0 0 73 -2,-0.5 2,-0.6 18,-0.4 -1,-0.2 0.821 88.3 154.6 49.6 39.2 10.2 -2.0 -91.3 31 28 A C - 0 0 1 -3,-0.3 2,-1.0 17,-0.2 27,-0.6 -0.857 42.4-135.1 -98.1 125.5 6.7 -2.2 -89.7 32 29 A D B +rs 12 58C 41 -21,-1.1 -19,-1.6 -2,-0.6 27,-0.1 -0.699 28.2 170.9 -77.0 106.6 4.2 -4.6 -91.3 33 30 A F > + 0 0 0 25,-2.6 3,-2.3 -2,-1.0 -1,-0.2 0.102 27.1 153.8 -89.4 16.2 0.9 -2.7 -91.5 34 31 A S T 3 S- 0 0 36 1,-0.3 27,-0.2 24,-0.1 26,-0.1 -0.233 70.8 -2.8 -51.5 126.6 -0.3 -5.7 -93.6 35 32 A G T 3 S+ 0 0 31 25,-2.1 -1,-0.3 24,-0.2 26,-0.1 0.418 94.6 146.3 79.9 -3.6 -4.0 -6.0 -93.3 36 33 A A < - 0 0 1 -3,-2.3 27,-2.2 24,-0.2 2,-0.7 -0.105 52.2-120.4 -60.9 164.5 -4.4 -3.1 -90.9 37 34 A D B +x 63 0D 20 -22,-2.3 -19,-0.2 -23,-0.3 27,-0.1 -0.890 39.4 163.4-112.8 102.0 -7.5 -0.9 -91.0 38 35 A L > + 0 0 0 25,-2.1 3,-1.8 -2,-0.7 2,-0.3 -0.097 12.1 160.6-109.3 34.7 -6.5 2.6 -91.7 39 36 A S T 3 S- 0 0 29 1,-0.3 -19,-0.3 28,-0.1 27,-0.2 -0.408 79.1 -7.1 -58.8 115.8 -9.9 4.0 -92.8 40 37 A G T 3 S+ 0 0 35 25,-1.7 -1,-0.3 -2,-0.3 2,-0.2 0.472 94.5 149.0 77.8 2.0 -9.7 7.7 -92.5 41 38 A T < - 0 0 0 -3,-1.8 27,-2.8 24,-0.2 2,-0.5 -0.506 35.1-149.3 -69.5 135.0 -6.3 7.6 -90.8 42 39 A E E -bc 22 68A 51 -21,-3.0 -19,-3.4 -2,-0.2 2,-0.5 -0.930 11.4-169.0-113.8 127.3 -4.3 10.7 -91.6 43 40 A F E -bc 23 69A 0 25,-3.6 27,-2.4 -2,-0.5 2,-0.4 -0.966 6.6-174.8-115.0 125.1 -0.5 10.7 -91.8 44 41 A I E -bc 24 70A 37 -21,-3.1 -19,-1.8 -2,-0.5 -18,-0.4 -0.975 65.7 -15.7-124.2 133.1 1.4 13.9 -92.0 45 42 A G S S+ 0 0 24 25,-2.6 27,-0.2 -2,-0.4 26,-0.1 0.752 93.5 148.7 53.5 29.6 5.2 14.4 -92.5 46 43 A C - 0 0 1 24,-0.4 27,-1.7 -21,-0.2 2,-0.4 -0.378 41.5-137.8 -90.5 169.9 5.8 10.8 -91.6 47 44 A Q B +kl 27 73B 89 -21,-1.9 -19,-2.2 25,-0.2 27,-0.2 -0.990 24.2 169.5-132.5 123.3 8.5 8.5 -92.8 48 45 A F + 0 0 1 25,-3.1 -18,-0.4 -2,-0.4 2,-0.4 0.419 64.3 71.6-113.7 -0.7 7.9 4.9 -93.8 49 46 A Y - 0 0 37 24,-0.7 2,-0.5 7,-0.2 7,-0.2 -0.944 63.3-156.1-117.0 137.3 11.3 4.2 -95.4 50 47 A D B >> -A 55 0E 21 5,-1.9 4,-2.3 -2,-0.4 5,-0.9 -0.940 7.4-156.1-116.1 120.2 14.7 3.9 -93.7 51 48 A R T 45S+ 0 0 203 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.575 93.4 52.2 -68.0 -8.7 17.9 4.6 -95.6 52 49 A E T 45S+ 0 0 157 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.781 119.0 32.1-100.7 -32.1 20.0 2.4 -93.3 53 50 A S T 45S- 0 0 38 -3,-0.4 -2,-0.2 2,-0.2 3,-0.1 0.658 94.5-141.9 -87.7 -24.5 17.9 -0.7 -93.5 54 51 A Q T <5 + 0 0 129 -4,-2.3 2,-0.3 1,-0.2 -3,-0.2 0.811 58.4 134.8 57.0 31.4 16.9 0.1 -97.1 55 52 A K B < -A 50 0E 105 -5,-0.9 -5,-1.9 0, 0.0 -25,-0.3 -0.827 42.3-159.5-113.3 149.5 13.5 -1.3 -96.0 56 53 A G - 0 0 19 -2,-0.3 2,-0.4 20,-0.3 21,-0.2 -0.532 28.5 -98.3-108.7-178.0 9.9 -0.1 -96.5 57 54 A C - 0 0 3 -9,-0.2 21,-1.7 -2,-0.2 2,-0.5 -0.831 30.9-120.5-103.7 145.2 6.7 -1.0 -94.6 58 55 A N B +st 32 78C 49 -27,-0.6 -25,-2.6 -2,-0.4 21,-0.1 -0.726 35.6 164.7 -82.2 122.3 4.2 -3.6 -95.8 59 56 A F > + 0 0 0 19,-2.7 3,-2.4 -2,-0.5 -24,-0.2 0.190 24.5 149.4-113.2 11.8 0.7 -2.1 -96.4 60 57 A S T 3 S- 0 0 21 1,-0.3 -25,-2.1 18,-0.2 21,-0.2 -0.160 73.7 -0.4 -56.5 136.9 -0.5 -5.1 -98.4 61 58 A R T 3 S+ 0 0 92 19,-1.8 -1,-0.3 18,-0.3 21,-0.1 0.590 93.4 151.9 62.3 10.0 -4.2 -5.7 -98.1 62 59 A A < - 0 0 0 -3,-2.4 21,-2.0 18,-0.2 2,-0.7 -0.322 51.2-120.7 -62.8 157.7 -4.5 -2.8 -95.8 63 60 A M B +xy 37 83D 29 -27,-2.2 -25,-2.1 19,-0.2 21,-0.2 -0.931 41.7 165.7-105.4 112.3 -7.9 -1.1 -95.8 64 61 A L > + 0 0 0 19,-2.4 3,-2.2 -2,-0.7 20,-0.1 0.011 5.7 156.1-125.9 25.0 -7.3 2.5 -96.9 65 62 A K T 3 S- 0 0 99 18,-0.3 -25,-1.7 1,-0.3 21,-0.2 -0.341 83.2 -4.5 -52.3 126.0 -10.6 4.0 -97.8 66 63 A D T 3 S+ 0 0 101 19,-2.7 -1,-0.3 -27,-0.2 21,-0.1 0.587 96.3 158.9 67.5 11.0 -10.3 7.8 -97.4 67 64 A A < - 0 0 1 -3,-2.2 21,-0.6 18,-0.2 2,-0.5 -0.291 29.2-144.4 -68.0 150.6 -6.8 7.5 -96.0 68 65 A I E +cd 42 88A 31 -27,-2.8 -25,-3.6 19,-0.2 2,-0.5 -0.961 21.1 175.0-125.0 122.2 -4.5 10.5 -96.1 69 66 A F E +cd 43 89A 0 19,-2.9 21,-2.0 -2,-0.5 2,-0.4 -0.991 14.8 176.3-114.4 125.8 -0.7 10.6 -96.6 70 67 A K E -cd 44 90A 75 -27,-2.4 -25,-2.6 -2,-0.5 -24,-0.4 -0.984 64.0 -13.8-137.0 123.9 0.7 14.1 -96.8 71 68 A S S S+ 0 0 73 19,-2.7 21,-0.2 -2,-0.4 2,-0.1 0.759 97.0 141.7 60.2 29.8 4.4 15.0 -97.1 72 69 A C - 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