==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-DEC-00 1HLK . COMPND 2 MOLECULE: BETA-LACTAMASE, TYPE II; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS; . AUTHOR D.J.PAYNE,J.A.HUESO-RODRIGUEZ,H.BOYD,N.O.CONCHA,C.A.JANSON, . 454 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19718.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 316 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 39 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 18.7 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 . 6 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 28 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.5 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 2 0 2 0 0 2 0 2 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 1 2 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 PARALLEL BRIDGES PER LADDER . 3 1 4 0 4 2 0 0 0 2 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 0 0 0 2 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 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 21 A S 0 0 126 0, 0.0 10,-0.2 0, 0.0 19,-0.0 0.000 360.0 360.0 360.0 82.5 -28.3 -32.1 24.3 2 22 A V - 0 0 101 8,-0.3 8,-3.3 7,-0.1 2,-0.4 -0.084 360.0-125.9 -64.1 158.2 -30.8 -29.6 22.8 3 23 A K B +A 9 0A 124 6,-0.2 6,-0.2 1,-0.1 3,-0.1 -0.856 23.3 176.6-104.9 141.2 -30.3 -27.2 19.9 4 24 A I S S+ 0 0 48 4,-2.9 2,-0.3 -2,-0.4 5,-0.2 0.445 73.1 0.6-120.7 -8.1 -31.0 -23.5 20.4 5 25 A S S S- 0 0 41 3,-1.2 -1,-0.2 1,-0.0 0, 0.0 -0.903 86.4 -86.7-161.5-177.9 -29.9 -22.4 16.9 6 26 A D S S+ 0 0 139 -2,-0.3 3,-0.0 1,-0.2 -1,-0.0 0.797 129.2 24.1 -74.0 -25.9 -28.5 -23.8 13.7 7 27 A D S S+ 0 0 34 1,-0.1 16,-3.0 15,-0.0 2,-0.5 0.402 111.4 79.1-119.2 1.6 -25.0 -23.5 15.1 8 28 A I E - B 0 22A 0 14,-0.2 -4,-2.9 12,-0.0 -3,-1.2 -0.941 50.8-176.8-123.7 125.2 -25.5 -23.6 18.9 9 29 A S E -AB 3 21A 27 12,-3.6 12,-2.8 -2,-0.5 2,-0.3 -0.836 7.0-157.6-115.1 150.8 -26.2 -26.5 21.2 10 30 A I E - B 0 20A 13 -8,-3.3 -8,-0.3 -2,-0.3 2,-0.3 -0.943 9.9-179.5-129.4 147.7 -26.9 -26.8 24.9 11 31 A T E - B 0 19A 23 8,-2.1 8,-2.3 -2,-0.3 2,-0.6 -0.982 22.3-134.4-139.9 145.5 -26.6 -29.4 27.6 12 32 A Q E + B 0 18A 109 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.904 24.1 171.1-111.1 117.9 -27.5 -29.1 31.3 13 33 A L S S- 0 0 14 4,-1.2 2,-0.2 -2,-0.6 5,-0.2 0.961 70.9 -11.8 -84.2 -59.7 -25.2 -30.4 34.0 14 34 A S S S- 0 0 9 3,-1.7 -1,-0.2 1,-0.0 140,-0.0 -0.585 81.3 -86.4-127.3-169.5 -26.8 -29.0 37.1 15 35 A D S S+ 0 0 138 -2,-0.2 3,-0.0 1,-0.2 -2,-0.0 0.811 128.6 29.8 -71.5 -29.9 -29.6 -26.5 38.0 16 36 A K S S+ 0 0 80 1,-0.1 24,-2.4 23,-0.1 2,-0.4 0.683 113.4 65.8-102.0 -24.9 -27.1 -23.6 37.9 17 37 A V E + C 0 39A 0 22,-0.2 -3,-1.7 20,-0.0 -4,-1.2 -0.867 53.0 170.9-111.6 136.6 -24.5 -24.8 35.4 18 38 A Y E -BC 12 38A 32 20,-2.8 20,-1.7 -2,-0.4 2,-0.4 -0.836 18.5-147.3-129.2 167.2 -24.8 -25.4 31.6 19 39 A T E -BC 11 37A 6 -8,-2.3 -8,-2.1 -2,-0.3 2,-0.3 -0.998 14.8-161.4-137.6 137.5 -22.4 -26.2 28.8 20 40 A Y E -BC 10 36A 2 16,-2.9 16,-1.3 -2,-0.4 2,-0.5 -0.874 9.3-152.2-122.7 157.7 -22.8 -25.0 25.2 21 41 A V E -BC 9 35A 36 -12,-2.8 -12,-3.6 -2,-0.3 2,-0.5 -0.990 11.4-170.2-129.3 121.8 -21.4 -26.1 21.8 22 42 A S E -BC 8 34A 2 12,-2.0 12,-2.3 -2,-0.5 2,-0.4 -0.957 15.7-138.9-115.8 129.3 -21.1 -23.6 19.0 23 43 A L E + C 0 33A 51 -16,-3.0 2,-0.3 -2,-0.5 8,-0.1 -0.697 32.4 159.6 -88.2 134.8 -20.2 -24.7 15.5 24 44 A A E - C 0 32A 9 8,-0.8 8,-3.1 -2,-0.4 2,-0.5 -0.988 38.8-113.6-153.0 159.7 -17.8 -22.6 13.5 25 45 A E E - C 0 31A 122 -2,-0.3 2,-0.5 6,-0.2 6,-0.2 -0.838 27.0-171.7 -98.2 125.7 -15.4 -22.7 10.5 26 46 A I E >> - C 0 30A 55 4,-1.3 3,-2.8 -2,-0.5 4,-2.0 -0.976 32.6-111.6-120.9 121.5 -11.7 -22.3 11.2 27 47 A E T 34 S+ 0 0 154 -2,-0.5 -2,-0.0 1,-0.3 0, 0.0 -0.271 105.8 15.8 -51.8 118.8 -9.2 -21.9 8.3 28 48 A G T 34 S+ 0 0 76 -2,-0.0 -1,-0.3 0, 0.0 -3,-0.0 0.097 129.5 50.6 103.3 -22.2 -7.2 -25.1 8.3 29 49 A W T <4 S- 0 0 138 -3,-2.8 -2,-0.2 1,-0.2 -4,-0.0 0.479 85.8-157.2-123.9 -8.6 -9.4 -27.2 10.5 30 50 A G E < +C 26 0A 28 -4,-2.0 -4,-1.3 2,-0.1 2,-0.2 -0.202 61.4 13.3 64.5-156.7 -12.9 -26.8 9.0 31 51 A M E S+C 25 0A 107 -6,-0.2 -6,-0.2 -8,-0.1 -8,-0.1 -0.325 76.6 170.5 -53.4 115.1 -16.1 -27.3 10.9 32 52 A V E -C 24 0A 26 -8,-3.1 -8,-0.8 -2,-0.2 2,-0.3 -0.958 29.2-136.0-140.8 121.8 -15.1 -27.4 14.6 33 53 A P E -C 23 0A 52 0, 0.0 2,-0.4 0, 0.0 -10,-0.2 -0.549 20.1-161.8 -72.8 129.4 -17.2 -27.4 17.8 34 54 A S E -C 22 0A 3 -12,-2.3 -12,-2.0 -2,-0.3 2,-0.2 -0.954 7.8-142.2-116.9 133.1 -16.1 -25.1 20.6 35 55 A N E +C 21 0A 9 167,-1.9 2,-0.3 -2,-0.4 -14,-0.2 -0.581 25.2 158.6 -96.3 155.8 -17.2 -25.4 24.2 36 56 A G E -C 20 0A 0 -16,-1.3 -16,-2.9 -2,-0.2 2,-0.3 -0.946 27.5-125.8-160.2 164.4 -18.1 -22.8 26.8 37 57 A M E -CD 19 48A 0 11,-1.4 11,-2.6 -2,-0.3 2,-0.4 -0.872 5.3-152.4-123.6 157.9 -20.1 -22.8 30.0 38 58 A I E -CD 18 47A 2 -20,-1.7 -20,-2.8 -2,-0.3 2,-0.4 -0.990 12.9-168.2-126.8 134.0 -22.9 -20.7 31.4 39 59 A V E -CD 17 46A 0 7,-2.1 7,-2.3 -2,-0.4 2,-0.3 -0.992 6.5-165.1-126.1 130.9 -23.3 -20.3 35.2 40 60 A I E + D 0 45A 24 -24,-2.4 2,-0.2 -2,-0.4 5,-0.2 -0.854 17.4 156.8-120.6 154.9 -26.4 -18.8 36.8 41 61 A N E > S- D 0 44A 24 3,-1.6 3,-1.8 -2,-0.3 -2,-0.0 -0.774 73.0 -10.0-174.0 124.4 -27.4 -17.5 40.3 42 62 A N T 3 S- 0 0 115 1,-0.3 3,-0.1 -2,-0.2 87,-0.0 0.851 128.3 -52.2 47.2 43.8 -30.1 -15.0 41.4 43 63 A H T 3 S+ 0 0 133 1,-0.2 28,-2.8 25,-0.1 2,-0.3 0.537 115.6 110.5 73.7 11.0 -30.9 -14.0 37.8 44 64 A Q E < -De 41 71A 57 -3,-1.8 -3,-1.6 26,-0.3 2,-0.4 -0.870 51.2-152.1-115.3 150.5 -27.3 -13.2 36.8 45 65 A A E -De 40 72A 0 26,-3.9 28,-1.8 -2,-0.3 29,-1.5 -0.930 10.0-158.2-128.2 149.2 -25.0 -15.1 34.5 46 66 A A E -De 39 74A 0 -7,-2.3 -7,-2.1 -2,-0.4 2,-0.5 -0.990 16.5-152.9-119.9 126.9 -21.3 -15.7 34.1 47 67 A L E -De 38 75A 4 27,-3.6 29,-1.8 -2,-0.4 2,-0.7 -0.907 1.9-158.0-106.7 124.1 -20.1 -16.8 30.7 48 68 A L E -De 37 76A 1 -11,-2.6 -11,-1.4 -2,-0.5 27,-0.1 -0.902 69.9 -14.6-102.3 115.0 -16.9 -18.8 30.4 49 69 A D S S- 0 0 3 27,-1.8 36,-0.2 -2,-0.7 35,-0.2 0.357 74.2-130.5 69.0 148.7 -15.5 -18.5 26.9 50 70 A T - 0 0 1 34,-1.3 36,-0.4 1,-0.2 38,-0.1 -0.829 29.6 -89.5-125.0 164.5 -17.6 -17.0 24.0 51 71 A P - 0 0 0 0, 0.0 36,-0.7 0, 0.0 -1,-0.2 -0.084 56.6 -88.1 -62.5 179.8 -18.2 -18.4 20.6 52 72 A I S S+ 0 0 46 34,-0.2 2,-0.3 31,-0.1 32,-0.1 0.584 103.5 23.0 -72.0 -9.1 -15.7 -17.3 17.9 53 73 A N S > S- 0 0 59 34,-0.1 4,-1.6 1,-0.1 34,-0.3 -0.986 81.6-101.1-153.9 164.8 -17.6 -14.1 17.0 54 74 A D H > S+ 0 0 63 32,-0.4 4,-3.3 -2,-0.3 5,-0.2 0.789 111.1 59.3 -54.6 -38.2 -20.2 -11.5 18.1 55 75 A A H > S+ 0 0 58 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.985 110.6 40.1 -58.1 -60.3 -23.2 -13.0 16.1 56 76 A Q H > S+ 0 0 13 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.819 116.5 53.3 -56.7 -32.9 -23.1 -16.4 17.9 57 77 A T H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 -1,-0.2 0.946 108.0 48.7 -67.2 -50.4 -22.4 -14.6 21.1 58 78 A E H X S+ 0 0 96 -4,-3.3 4,-2.5 2,-0.2 5,-0.2 0.913 112.3 48.6 -55.8 -47.7 -25.4 -12.3 20.8 59 79 A M H X S+ 0 0 65 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.969 113.4 47.2 -56.4 -55.1 -27.6 -15.2 20.1 60 80 A L H X S+ 0 0 1 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.876 111.3 51.9 -54.6 -42.1 -26.3 -17.1 23.0 61 81 A V H X S+ 0 0 3 -4,-3.0 4,-1.6 1,-0.2 -1,-0.2 0.900 111.0 46.2 -64.8 -41.6 -26.6 -14.0 25.3 62 82 A N H X S+ 0 0 63 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.842 108.0 56.5 -69.4 -35.4 -30.3 -13.5 24.3 63 83 A W H X>S+ 0 0 50 -4,-2.3 4,-3.5 -5,-0.2 5,-0.7 0.876 104.5 54.9 -62.7 -37.7 -31.1 -17.2 24.8 64 84 A V H X>S+ 0 0 2 -4,-1.5 4,-1.5 1,-0.2 5,-1.1 0.945 112.2 40.9 -61.4 -50.5 -29.8 -16.9 28.4 65 85 A T H <5S+ 0 0 51 -4,-1.6 -1,-0.2 4,-0.3 -2,-0.2 0.846 120.9 45.3 -68.8 -31.2 -32.1 -14.1 29.2 66 86 A D H <5S+ 0 0 116 -4,-2.3 -2,-0.2 -5,-0.1 -3,-0.2 0.875 128.2 21.3 -81.0 -39.9 -35.0 -15.7 27.4 67 87 A S H <5S+ 0 0 65 -4,-3.5 -3,-0.2 -5,-0.2 -2,-0.2 0.816 139.6 28.1 -97.3 -35.6 -34.8 -19.3 28.5 68 88 A L T <> S- 0 0 22 1,-0.1 4,-1.8 2,-0.1 3,-1.6 -0.173 80.1-105.2 -70.5 162.9 -7.7 -17.6 21.1 82 102 A G H 3> S+ 0 0 41 1,-0.3 4,-1.6 2,-0.2 5,-0.2 0.833 116.8 60.7 -52.4 -40.7 -10.7 -17.0 19.0 83 103 A D H 34 S+ 0 0 18 1,-0.2 -1,-0.3 2,-0.2 -31,-0.1 0.166 112.3 39.1 -78.7 22.5 -12.7 -19.7 20.6 84 104 A C H <4 S+ 0 0 0 -3,-1.6 -34,-1.3 -35,-0.2 -2,-0.2 0.571 134.1 10.9-132.5 -50.0 -12.4 -18.0 24.0 85 105 A I H >< S+ 0 0 6 -4,-1.8 3,-2.1 -36,-0.2 4,-0.4 0.141 83.5 123.6-121.4 18.7 -12.8 -14.2 23.5 86 106 A G T 3< S+ 0 0 25 -4,-1.6 -32,-0.4 -36,-0.4 3,-0.2 0.796 85.8 32.4 -49.7 -34.2 -14.0 -14.1 19.9 87 107 A G T 3> S+ 0 0 0 -36,-0.7 4,-1.6 -34,-0.3 -1,-0.3 -0.052 80.6 113.5-117.6 34.0 -17.1 -12.1 20.8 88 108 A L H <> S+ 0 0 0 -3,-2.1 4,-2.4 1,-0.2 5,-0.2 0.793 70.3 66.4 -73.1 -28.4 -15.8 -10.1 23.7 89 109 A G H > S+ 0 0 23 -4,-0.4 4,-2.1 -3,-0.2 -1,-0.2 0.954 103.4 46.3 -55.7 -49.4 -16.3 -6.9 21.7 90 110 A Y H >> S+ 0 0 33 1,-0.2 4,-1.3 2,-0.2 3,-0.8 0.987 109.6 52.7 -53.8 -65.8 -20.0 -7.5 21.7 91 111 A L H 3<>S+ 0 0 2 -4,-1.6 5,-0.7 1,-0.3 3,-0.4 0.812 109.4 50.7 -39.7 -43.9 -20.1 -8.2 25.4 92 112 A Q H ><5S+ 0 0 71 -4,-2.4 3,-3.0 1,-0.2 -1,-0.3 0.917 100.0 60.9 -65.3 -42.5 -18.3 -5.0 26.1 93 113 A R H <<5S+ 0 0 230 -4,-2.1 -1,-0.2 -3,-0.8 -2,-0.2 0.822 109.7 47.6 -52.4 -26.7 -20.7 -3.0 24.0 94 114 A K T 3<5S- 0 0 105 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.084 122.2-106.6-103.8 22.9 -23.2 -4.3 26.6 95 115 A G T < 5 + 0 0 69 -3,-3.0 2,-0.5 1,-0.2 -3,-0.2 0.926 54.3 169.4 54.7 58.2 -21.1 -3.5 29.7 96 116 A V < - 0 0 5 -5,-0.7 2,-0.2 -8,-0.2 -1,-0.2 -0.879 35.6-124.3-104.5 126.0 -19.9 -6.9 30.8 97 117 A Q E -f 74 0A 85 -24,-1.2 -22,-2.0 -2,-0.5 2,-0.4 -0.494 30.7-156.8 -64.1 128.8 -17.3 -7.2 33.5 98 118 A S E -f 75 0A 0 -2,-0.2 20,-0.4 -24,-0.2 2,-0.4 -0.905 12.9-176.1-115.0 139.6 -14.3 -9.2 32.2 99 119 A Y + 0 0 45 -24,-2.4 2,-0.3 -2,-0.4 20,-0.2 -0.994 15.6 149.4-131.9 139.1 -11.7 -11.1 34.2 100 120 A A E -g 119 0B 0 18,-2.6 20,-1.4 -2,-0.4 2,-0.2 -0.982 52.4 -73.1-161.0 169.8 -8.7 -13.0 33.0 101 121 A N E >> -g 120 0B 2 -24,-0.4 4,-1.6 -2,-0.3 3,-1.5 -0.536 50.3-122.0 -67.0 132.1 -5.1 -14.2 33.5 102 122 A Q H 3> S+ 0 0 61 18,-3.2 4,-2.2 1,-0.3 5,-0.2 0.864 112.9 59.1 -45.7 -39.7 -3.0 -11.0 33.3 103 123 A M H 3> S+ 0 0 68 17,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.840 100.1 54.6 -61.6 -35.6 -1.1 -12.7 30.4 104 124 A T H <> S+ 0 0 0 -3,-1.5 4,-2.3 41,-0.2 -1,-0.2 0.915 107.9 52.8 -63.5 -39.6 -4.3 -13.1 28.4 105 125 A I H X S+ 0 0 13 -4,-1.6 4,-2.0 1,-0.2 -2,-0.2 0.937 109.9 45.6 -59.3 -50.4 -4.6 -9.3 28.9 106 126 A D H X S+ 0 0 78 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.875 112.2 51.7 -64.2 -37.1 -1.1 -8.6 27.6 107 127 A L H X S+ 0 0 30 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.922 112.5 44.1 -66.1 -43.5 -1.5 -10.9 24.6 108 128 A A H <>S+ 0 0 0 -4,-2.3 5,-2.8 2,-0.2 3,-0.2 0.847 110.2 57.9 -69.5 -34.1 -4.8 -9.4 23.4 109 129 A K H ><5S+ 0 0 132 -4,-2.0 3,-1.1 -5,-0.2 -2,-0.2 0.948 109.5 41.7 -61.6 -49.9 -3.4 -5.9 24.0 110 130 A E H 3<5S+ 0 0 122 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.618 114.8 52.1 -75.7 -12.1 -0.5 -6.3 21.6 111 131 A K T 3<5S- 0 0 25 -4,-0.8 -1,-0.2 -3,-0.2 -2,-0.2 0.190 112.1-114.3-108.5 17.4 -2.5 -8.1 19.0 112 132 A G T < 5 + 0 0 27 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.816 68.7 142.0 56.3 34.4 -5.3 -5.5 18.8 113 133 A L < - 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