==== 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 13-OCT-10 2XTY . 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 . 415 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18238.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 330 79.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 144 34.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 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 . 60 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.2 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 . 44 2 10 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 2 0 0 2 0 2 0 2 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 70 0, 0.0 21,-2.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 157.8 -15.3 -8.1 -7.2 2 -1 A S E -a 22 0A 90 19,-0.2 2,-0.4 21,-0.0 21,-0.2 -0.927 360.0-163.3-123.1 149.6 -16.3 -8.8 -10.8 3 0 A H E -a 23 0A 50 19,-2.5 21,-2.3 -2,-0.3 2,-0.4 -0.986 4.3-162.5-132.5 140.4 -19.3 -10.8 -12.2 4 1 A M E -a 24 0A 100 -2,-0.4 21,-0.2 19,-0.2 22,-0.1 -0.988 64.3 -10.4-130.1 131.5 -19.8 -12.1 -15.7 5 2 A A S S+ 0 0 65 19,-2.3 21,-0.2 -2,-0.4 -1,-0.1 0.876 73.4 172.8 54.8 47.0 -22.9 -13.3 -17.5 6 3 A L - 0 0 44 18,-0.4 21,-2.6 -3,-0.1 2,-0.2 -0.475 15.3-163.8 -72.0 157.0 -25.3 -13.3 -14.6 7 4 A A E +k 27 0B 72 19,-0.2 2,-0.3 -2,-0.1 21,-0.2 -0.694 14.2 173.2-147.2 89.4 -28.9 -14.0 -15.5 8 5 A L E -k 28 0B 16 19,-2.4 21,-2.7 -2,-0.2 2,-0.4 -0.767 8.6-171.0-102.2 143.2 -31.3 -13.0 -12.8 9 6 A V E -k 29 0B 100 -2,-0.3 21,-0.2 19,-0.2 22,-0.1 -0.991 66.6 -11.5-136.3 126.5 -35.0 -13.0 -13.1 10 7 A G S S+ 0 0 48 19,-2.6 2,-0.3 -2,-0.4 21,-0.2 0.645 90.1 150.4 69.0 16.4 -37.6 -11.7 -10.7 11 8 A E - 0 0 72 18,-0.3 21,-2.7 1,-0.0 2,-0.6 -0.618 48.9-134.5 -89.8 141.5 -35.1 -11.2 -7.8 12 9 A K B -s 32 0C 114 -2,-0.3 2,-0.6 19,-0.2 21,-0.2 -0.825 30.4-137.4 -80.7 121.3 -35.1 -8.7 -5.0 13 10 A I - 0 0 0 19,-2.6 5,-0.0 -2,-0.6 18,-0.0 -0.729 17.1-121.6 -88.6 121.0 -31.6 -7.5 -4.9 14 11 A D > - 0 0 105 -2,-0.6 3,-1.9 1,-0.1 4,-0.4 -0.281 24.9-111.0 -63.3 148.0 -30.2 -7.1 -1.4 15 12 A R T 3 S+ 0 0 147 1,-0.3 22,-2.8 21,-0.2 3,-0.2 0.826 113.8 29.8 -52.2 -39.8 -29.0 -3.7 -0.5 16 13 A N T 3 S+ 0 0 110 1,-0.2 -1,-0.3 20,-0.1 3,-0.2 0.262 87.7 105.7-108.1 14.2 -25.3 -4.6 -0.3 17 14 A R S < S+ 0 0 98 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.1 0.905 96.7 15.7 -58.7 -47.2 -25.1 -7.3 -3.0 18 15 A F S > S+ 0 0 4 -4,-0.4 3,-2.6 19,-0.2 -1,-0.2 0.275 81.1 146.5-116.9 8.7 -23.4 -5.4 -5.7 19 16 A T T 3 S- 0 0 42 1,-0.3 19,-0.2 -3,-0.2 21,-0.1 -0.256 84.1 -5.6 -55.9 124.3 -22.1 -2.3 -4.0 20 17 A G T 3 S+ 0 0 46 19,-1.4 -1,-0.3 1,-0.2 2,-0.1 0.499 105.7 133.1 72.4 3.7 -18.8 -1.2 -5.7 21 18 A E < - 0 0 46 -3,-2.6 21,-2.9 18,-0.1 2,-0.5 -0.393 54.1-129.3 -85.9 164.5 -18.8 -4.3 -7.9 22 19 A K E -ab 2 42A 74 -21,-2.3 -19,-2.5 19,-0.2 2,-0.4 -0.963 24.9-175.2-115.0 126.9 -18.3 -4.7 -11.7 23 20 A I E -ab 3 43A 0 19,-3.1 21,-2.9 -2,-0.5 2,-0.3 -0.988 3.2-174.1-127.9 130.8 -20.8 -6.6 -13.7 24 21 A E E -ab 4 44A 52 -21,-2.3 -19,-2.3 -2,-0.4 -18,-0.4 -0.936 58.5 -4.2-130.0 149.5 -20.6 -7.5 -17.4 25 22 A N S S+ 0 0 90 19,-2.3 2,-0.3 -2,-0.3 21,-0.2 0.851 92.1 143.1 43.7 46.5 -22.6 -9.0 -20.1 26 23 A S - 0 0 0 18,-0.3 21,-2.1 -21,-0.2 2,-0.4 -0.802 44.0-139.9-119.5 156.9 -25.3 -9.8 -17.6 27 24 A T E -kl 7 47B 31 -21,-2.6 -19,-2.4 -2,-0.3 2,-0.4 -0.954 13.1-177.5-120.7 136.4 -29.1 -9.8 -17.7 28 25 A F E -k 8 0B 0 19,-2.9 2,-0.5 -2,-0.4 3,-0.4 -0.904 12.4-173.4-132.8 100.3 -31.5 -8.7 -15.0 29 26 A F E -k 9 0B 46 -21,-2.7 -19,-2.6 -2,-0.4 -18,-0.3 -0.859 69.1 -15.5-104.8 129.2 -35.1 -9.2 -15.9 30 27 A N S S+ 0 0 74 -2,-0.5 2,-0.3 25,-0.3 -1,-0.2 0.903 94.0 159.6 47.4 47.4 -37.9 -7.9 -13.7 31 28 A C - 0 0 3 -3,-0.4 27,-2.0 17,-0.2 2,-0.8 -0.789 39.6-134.5-101.6 149.9 -35.4 -7.4 -10.9 32 29 A D B +st 12 58C 49 -21,-2.7 -19,-2.6 -2,-0.3 27,-0.1 -0.854 32.5 161.3-109.1 99.6 -36.0 -5.1 -8.0 33 30 A F > + 0 0 0 25,-2.7 3,-2.2 -2,-0.8 26,-0.2 0.193 29.0 142.7 -94.8 11.1 -32.9 -2.9 -7.1 34 31 A S T 3 S+ 0 0 18 24,-0.3 27,-0.2 1,-0.3 26,-0.1 -0.285 74.4 6.7 -58.8 138.4 -35.0 -0.5 -5.1 35 32 A G T 3 S+ 0 0 17 25,-1.9 -1,-0.3 1,-0.2 26,-0.1 0.459 97.8 146.9 70.6 -1.1 -33.2 0.9 -2.1 36 33 A A < - 0 0 1 -3,-2.2 27,-2.9 24,-0.2 2,-1.0 -0.357 53.5-125.8 -69.4 145.5 -30.0 -0.9 -3.2 37 34 A D B +y 63 0D 43 -22,-2.8 -19,-0.2 25,-0.2 27,-0.1 -0.814 41.4 159.1 -91.3 104.2 -26.6 0.5 -2.5 38 35 A L > + 0 0 1 25,-2.8 3,-2.4 -2,-1.0 -1,-0.1 -0.035 14.3 157.3-114.6 25.4 -25.0 0.6 -6.0 39 36 A S T 3 S- 0 0 35 1,-0.3 -19,-1.4 28,-0.1 27,-0.2 -0.341 78.7 -4.5 -51.7 123.6 -22.4 3.2 -5.0 40 37 A G T 3 S+ 0 0 38 25,-2.4 -1,-0.3 1,-0.2 2,-0.2 0.548 95.6 152.4 65.3 7.4 -19.5 2.9 -7.5 41 38 A T < - 0 0 0 -3,-2.4 27,-3.0 24,-0.2 2,-0.5 -0.476 31.5-152.4 -73.2 140.2 -21.2 -0.2 -9.1 42 39 A E E -bc 22 68A 47 -21,-2.9 -19,-3.1 25,-0.2 2,-0.6 -0.927 11.7-173.0-123.2 112.5 -20.3 -0.6 -12.8 43 40 A F E -bc 23 69A 0 25,-3.3 27,-3.0 -2,-0.5 2,-0.4 -0.894 7.1-177.2-102.5 123.2 -22.5 -2.3 -15.3 44 41 A I E -bc 24 70A 40 -21,-2.9 -19,-2.3 -2,-0.6 -18,-0.3 -0.972 67.3 -10.0-121.6 129.5 -21.1 -3.0 -18.7 45 42 A G S S+ 0 0 20 25,-2.7 2,-0.3 -2,-0.4 27,-0.2 0.843 94.1 147.7 58.9 35.3 -23.1 -4.5 -21.6 46 43 A C - 0 0 1 24,-0.4 27,-2.2 -21,-0.2 2,-0.5 -0.767 40.7-142.9-105.0 148.4 -26.0 -5.5 -19.3 47 44 A Q B +lm 27 73B 77 -21,-2.1 -19,-2.9 -2,-0.3 27,-0.1 -0.942 21.8 170.2-113.2 131.5 -29.7 -5.7 -20.1 48 45 A F + 0 0 0 25,-2.8 2,-0.4 -2,-0.5 -18,-0.3 0.184 59.5 84.3-119.3 8.0 -32.3 -4.6 -17.6 49 46 A Y - 0 0 33 24,-0.2 2,-0.7 7,-0.2 7,-0.2 -0.966 67.0-145.7-122.5 131.8 -35.2 -4.8 -20.0 50 47 A D B >> -B 55 0E 24 5,-2.7 4,-3.3 -2,-0.4 5,-0.5 -0.833 4.6-163.1-105.3 107.2 -37.2 -8.0 -20.8 51 48 A R T 45S+ 0 0 168 -2,-0.7 -1,-0.2 2,-0.2 0, 0.0 0.798 90.6 50.7 -51.8 -35.7 -38.5 -8.3 -24.3 52 49 A E T 45S+ 0 0 171 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.994 124.0 23.8 -69.9 -63.0 -40.9 -11.0 -23.3 53 50 A S T 45S- 0 0 44 2,-0.1 -2,-0.2 1,-0.1 -1,-0.1 0.741 94.5-136.9 -75.2 -23.0 -42.6 -9.4 -20.2 54 51 A Q T <5 + 0 0 140 -4,-3.3 2,-0.3 1,-0.3 -3,-0.2 0.763 59.1 136.3 64.5 27.6 -41.8 -5.9 -21.5 55 52 A K B < -B 50 0E 105 -5,-0.5 -5,-2.7 1,-0.0 -25,-0.3 -0.800 40.5-157.7-101.4 145.8 -40.9 -5.1 -17.9 56 53 A G - 0 0 15 20,-0.4 2,-0.3 -2,-0.3 -7,-0.2 -0.321 31.2 -88.4 -99.4-167.8 -37.8 -3.1 -16.8 57 54 A C - 0 0 4 18,-0.3 21,-2.3 -9,-0.2 2,-0.6 -0.724 32.2-117.8-102.3 161.4 -36.1 -3.2 -13.5 58 55 A N B +tu 32 78C 51 -27,-2.0 -25,-2.7 -2,-0.3 -24,-0.3 -0.861 37.1 160.3-100.7 118.1 -36.8 -1.1 -10.4 59 56 A F > + 0 0 0 19,-2.7 3,-2.3 -2,-0.6 -24,-0.2 0.084 23.9 151.6-114.5 17.5 -34.0 1.2 -9.2 60 57 A S T 3 S- 0 0 17 1,-0.3 -25,-1.9 -26,-0.1 21,-0.2 -0.260 74.0 -0.6 -62.0 137.7 -36.3 3.5 -7.1 61 58 A R T 3 S+ 0 0 159 19,-2.1 -1,-0.3 -27,-0.2 21,-0.2 0.561 95.0 153.5 60.3 12.4 -34.5 5.1 -4.2 62 59 A A < - 0 0 0 -3,-2.3 21,-2.7 18,-0.2 2,-0.7 -0.334 51.9-119.1 -66.7 150.7 -31.3 3.3 -5.0 63 60 A M B +yz 37 83D 70 -27,-2.9 -25,-2.8 19,-0.2 21,-0.2 -0.862 42.6 165.3 -88.4 114.8 -28.0 4.8 -4.0 64 61 A L > + 0 0 0 19,-3.4 3,-2.7 -2,-0.7 20,-0.1 0.092 8.2 156.3-122.8 18.3 -26.3 5.4 -7.4 65 62 A K T 3 S- 0 0 90 1,-0.3 -25,-2.4 18,-0.3 -24,-0.2 -0.296 82.1 -10.4 -51.7 119.4 -23.5 7.7 -6.4 66 63 A D T 3 S+ 0 0 84 19,-1.7 -1,-0.3 -27,-0.2 21,-0.2 0.679 96.9 156.1 60.2 19.6 -20.7 7.3 -9.0 67 64 A A < - 0 0 0 -3,-2.7 21,-2.3 18,-0.2 2,-0.4 -0.388 30.3-145.4 -68.6 158.9 -22.5 4.3 -10.5 68 65 A I E -cd 42 88A 30 -27,-3.0 -25,-3.3 19,-0.2 2,-0.5 -0.989 19.6-177.9-133.6 129.4 -21.7 3.5 -14.1 69 66 A F E +cd 43 89A 0 19,-2.7 21,-3.0 -2,-0.4 2,-0.5 -0.960 13.3 179.3-124.4 112.8 -23.9 2.0 -16.8 70 67 A K E -cd 44 90A 64 -27,-3.0 -25,-2.7 -2,-0.5 -24,-0.4 -0.963 68.2 -15.9-117.8 124.4 -22.1 1.5 -20.1 71 68 A S S S+ 0 0 69 19,-2.5 2,-0.3 -2,-0.5 21,-0.2 0.920 97.2 145.2 51.7 49.1 -23.8 0.1 -23.2 72 69 A C - 0 0 5 18,-0.3 21,-2.1 -27,-0.2 2,-0.8 -0.800 54.4-124.3-111.2 155.8 -26.7 -1.2 -21.1 73 70 A D B +mn 47 93B 19 -27,-2.2 -25,-2.8 -2,-0.3 -24,-0.2 -0.899 36.2 163.7 -98.7 107.1 -30.3 -1.5 -21.9 74 71 A L > + 0 0 0 19,-3.6 3,-2.3 -2,-0.8 20,-0.1 -0.013 15.5 159.0-111.0 26.8 -32.2 0.4 -19.3 75 72 A S T 3 S+ 0 0 7 1,-0.3 -18,-0.3 18,-0.2 21,-0.2 -0.249 73.0 1.7 -53.6 134.5 -35.5 0.7 -21.2 76 73 A M T 3 S+ 0 0 100 19,-2.5 -20,-0.4 1,-0.2 -1,-0.3 0.582 90.6 162.5 59.6 15.7 -38.4 1.4 -18.8 77 74 A A < - 0 0 0 -3,-2.3 21,-2.8 18,-0.2 2,-0.9 -0.379 37.0-134.2 -62.5 139.8 -36.1 1.5 -15.8 78 75 A D B +uv 58 98C 24 -21,-2.3 -19,-2.7 19,-0.2 21,-0.1 -0.820 36.1 160.9 -97.9 104.1 -37.6 3.1 -12.7 79 76 A F > + 0 0 2 19,-2.4 3,-1.9 -2,-0.9 -18,-0.2 0.178 22.0 151.5-102.9 15.4 -35.0 5.5 -11.2 80 77 A R T 3 S- 0 0 94 1,-0.3 -19,-2.1 18,-0.2 21,-0.2 -0.233 70.7 -2.8 -56.4 135.6 -37.5 7.5 -9.2 81 78 A N T 3 S+ 0 0 99 19,-1.2 -1,-0.3 -21,-0.2 21,-0.2 0.640 94.5 149.8 59.5 19.7 -36.2 9.1 -6.0 82 79 A S < - 0 0 3 -3,-1.9 21,-2.7 18,-0.2 2,-0.7 -0.303 53.1-122.3 -72.8 163.2 -32.8 7.6 -6.5 83 80 A S B +za 63 103D 51 -21,-2.7 -19,-3.4 19,-0.2 -18,-0.3 -0.943 42.7 163.7-108.3 105.1 -29.6 9.4 -5.3 84 81 A A > + 0 0 2 19,-3.3 3,-2.2 -2,-0.7 20,-0.2 -0.020 3.1 157.1-122.7 27.8 -27.6 9.7 -8.5 85 82 A L T 3 S+ 0 0 43 1,-0.3 -19,-1.7 20,-0.3 -18,-0.2 -0.349 80.5 2.3 -55.6 123.0 -24.9 12.3 -7.9 86 83 A G T 3 S+ 0 0 5 23,-2.8 -1,-0.3 18,-0.3 24,-0.2 0.672 91.1 162.2 74.3 16.6 -22.1 11.7 -10.3 87 84 A I E < - e 0 110A 2 -3,-2.2 24,-2.5 22,-0.6 2,-0.5 -0.382 27.1-147.5 -66.5 149.7 -23.9 8.8 -12.1 88 85 A E E +de 68 111A 50 -21,-2.3 -19,-2.7 22,-0.2 2,-0.5 -0.987 20.6 173.0-120.4 126.1 -22.7 7.8 -15.6 89 86 A I E +de 69 112A 1 22,-2.9 24,-2.6 -2,-0.5 2,-0.4 -0.972 17.9 172.5-127.3 110.3 -25.0 6.5 -18.2 90 87 A R E -de 70 113A 48 -21,-3.0 -19,-2.5 -2,-0.5 -18,-0.3 -0.982 59.9 -8.6-130.7 131.3 -23.1 6.1 -21.5 91 88 A H S S+ 0 0 111 22,-2.0 2,-0.3 -2,-0.4 24,-0.2 0.857 95.3 147.5 53.0 40.8 -24.1 4.6 -24.8 92 89 A C - 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