==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-SEP-98 2BMI . COMPND 2 MOLECULE: PROTEIN (CLASS B BETA-LACTAMASE); . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS; . AUTHOR A.CARFI,E.DUEE,O.DIDEBERG . 458 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19159.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 328 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 21.0 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 . 6 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.7 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 . 26 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.3 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 1 1 2 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 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 . 2 3 5 0 3 3 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 . 0 0 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 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 4 A S 0 0 117 0, 0.0 2,-0.3 0, 0.0 10,-0.2 0.000 360.0 360.0 360.0 119.4 6.8 9.2 29.4 2 5 A V E -A 10 0A 80 8,-3.1 8,-2.9 0, 0.0 2,-0.6 -0.784 360.0-125.3-105.4 141.6 3.3 8.2 28.6 3 6 A K E +A 9 0A 140 -2,-0.3 6,-0.3 6,-0.2 3,-0.1 -0.776 24.6 178.1 -89.1 122.3 1.5 8.8 25.3 4 7 A I E S- 0 0 27 4,-2.7 2,-0.3 -2,-0.6 5,-0.2 0.798 72.7 -29.8 -87.2 -37.9 -1.7 10.7 25.8 5 8 A S E > S-A 8 0A 16 3,-2.1 3,-0.6 55,-0.0 -1,-0.4 -0.901 81.3 -73.6-161.2-174.9 -2.3 10.8 22.0 6 9 A D T 3 S+ 0 0 145 -2,-0.3 3,-0.1 1,-0.2 -3,-0.0 0.791 132.5 31.2 -65.0 -27.2 -0.3 10.9 18.8 7 10 A D T 3 S+ 0 0 55 1,-0.1 16,-2.8 15,-0.0 2,-0.4 0.365 115.5 60.3-112.8 4.2 0.6 14.5 19.4 8 11 A I E < +AB 5 22A 1 -3,-0.6 -4,-2.7 14,-0.2 -3,-2.1 -0.979 52.1 169.8-139.7 125.4 0.7 14.7 23.2 9 12 A S E -AB 3 21A 39 12,-2.2 12,-2.5 -2,-0.4 2,-0.4 -0.933 15.4-151.2-128.8 155.8 2.9 12.8 25.7 10 13 A I E -AB 2 20A 4 -8,-2.9 -8,-3.1 -2,-0.3 2,-0.4 -0.981 5.1-162.6-135.6 139.4 3.4 13.4 29.5 11 14 A T E - B 0 19A 30 8,-3.4 8,-2.8 -2,-0.4 2,-0.5 -0.974 19.0-134.4-119.1 128.4 6.2 12.8 31.9 12 15 A Q E + B 0 18A 99 -2,-0.4 6,-0.3 6,-0.2 3,-0.1 -0.718 21.9 177.5 -84.0 127.9 5.8 12.7 35.7 13 16 A L E - 0 0 9 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.765 68.5 -10.1 -96.2 -35.7 8.5 14.6 37.6 14 17 A S E > S- B 0 17A 16 3,-1.9 3,-0.5 1,-0.0 -1,-0.3 -0.865 85.9 -80.9-149.9 179.4 7.2 14.1 41.2 15 18 A D T 3 S+ 0 0 150 -2,-0.3 -1,-0.0 1,-0.2 3,-0.0 0.891 132.5 29.5 -53.6 -39.8 4.0 12.7 42.9 16 19 A K T 3 S+ 0 0 80 23,-0.1 24,-2.9 1,-0.0 2,-0.4 0.381 112.7 69.9-104.8 1.4 2.4 16.1 42.3 17 20 A V E < +BC 14 39A 0 -3,-0.5 -4,-2.6 22,-0.2 -3,-1.9 -0.978 46.1 171.7-132.2 136.0 4.0 17.3 39.1 18 21 A Y E -BC 12 38A 34 20,-2.7 20,-2.3 -2,-0.4 2,-0.4 -0.908 16.8-151.1-131.1 154.6 3.9 16.3 35.4 19 22 A T E -BC 11 37A 6 -8,-2.8 -8,-3.4 -2,-0.3 2,-0.3 -0.995 14.6-160.7-128.4 132.7 5.3 17.9 32.3 20 23 A Y E -BC 10 36A 0 16,-1.8 16,-1.6 -2,-0.4 2,-0.4 -0.813 9.5-154.6-113.1 159.2 3.7 17.4 28.8 21 24 A V E -BC 9 35A 47 -12,-2.5 -12,-2.2 -2,-0.3 2,-0.4 -0.997 13.2-171.5-130.7 120.5 5.0 17.9 25.3 22 25 A S E -BC 8 34A 0 12,-2.4 12,-2.2 -2,-0.4 2,-0.5 -0.975 13.3-142.5-120.3 131.4 2.4 18.7 22.5 23 26 A L E + C 0 33A 67 -16,-2.8 2,-0.3 -2,-0.4 8,-0.1 -0.828 28.9 158.3 -96.6 124.2 3.3 18.7 18.8 24 27 A A E - C 0 32A 10 8,-2.3 8,-4.0 -2,-0.5 2,-0.3 -0.979 40.0-105.3-141.4 153.4 1.8 21.2 16.5 25 28 A E E - C 0 31A 126 -2,-0.3 2,-0.5 6,-0.3 6,-0.3 -0.640 21.2-151.0 -86.1 133.7 2.8 22.7 13.1 26 29 A I E >> - C 0 30A 68 4,-3.2 3,-3.0 -2,-0.3 4,-1.4 -0.905 38.7 -99.8-100.9 127.0 4.2 26.2 12.8 27 30 A E T 34 S+ 0 0 178 -2,-0.5 -1,-0.0 1,-0.3 4,-0.0 -0.278 108.0 3.6 -49.3 111.9 3.4 27.7 9.4 28 31 A G T 34 S+ 0 0 63 -2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.352 125.8 66.9 91.5 -3.7 6.6 27.3 7.4 29 32 A W T <4 S- 0 0 206 -3,-3.0 -2,-0.2 1,-0.3 2,-0.1 0.497 88.9-134.4-125.5 -8.3 8.6 25.3 10.0 30 33 A G E < -C 26 0A 29 -4,-1.4 -4,-3.2 2,-0.1 2,-0.3 -0.470 61.0 -2.9 86.9-160.8 6.8 22.0 10.4 31 34 A M E -C 25 0A 121 -6,-0.3 -6,-0.3 -2,-0.1 -8,-0.1 -0.519 64.0-174.5 -72.6 127.0 5.9 20.2 13.6 32 35 A V E -C 24 0A 45 -8,-4.0 -8,-2.3 -2,-0.3 2,-0.3 -0.991 15.5-140.8-126.2 127.3 7.1 22.1 16.7 33 36 A P E -C 23 0A 45 0, 0.0 2,-0.3 0, 0.0 -10,-0.2 -0.683 17.7-168.3 -87.3 140.7 6.8 20.6 20.3 34 37 A S E -C 22 0A 2 -12,-2.2 -12,-2.4 -2,-0.3 2,-0.3 -0.955 10.2-135.9-128.4 150.1 5.9 22.9 23.1 35 38 A N E +C 21 0A 4 167,-2.8 2,-0.3 -2,-0.3 -14,-0.2 -0.778 25.6 157.7-107.8 157.8 6.0 22.2 26.9 36 39 A G E -C 20 0A 0 -16,-1.6 -16,-1.8 -2,-0.3 2,-0.3 -0.894 28.3-113.9-158.0-176.3 3.7 22.8 29.8 37 40 A M E -CD 19 48A 0 11,-2.1 11,-2.3 -2,-0.3 2,-0.5 -0.948 6.2-159.0-134.6 150.1 3.0 21.5 33.3 38 41 A I E -CD 18 47A 1 -20,-2.3 -20,-2.7 -2,-0.3 2,-0.4 -0.996 16.9-174.8-123.7 119.6 0.3 19.8 35.2 39 42 A V E -CD 17 46A 0 7,-2.1 7,-2.2 -2,-0.5 2,-0.4 -0.978 8.3-162.0-115.5 131.6 0.5 20.2 39.1 40 43 A I E + D 0 45A 23 -24,-2.9 2,-0.3 -2,-0.4 5,-0.2 -0.954 18.3 164.2-125.6 134.8 -1.9 18.3 41.2 41 44 A N E > S- D 0 44A 12 3,-2.6 3,-1.7 -2,-0.4 90,-0.0 -0.975 75.1 -14.8-143.8 126.1 -3.1 18.7 44.9 42 45 A N T 3 S- 0 0 98 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.906 126.8 -54.5 47.5 48.4 -6.2 17.2 46.5 43 46 A H T 3 S+ 0 0 130 1,-0.2 28,-2.4 25,-0.1 2,-0.4 0.685 115.8 112.9 60.0 23.2 -7.6 16.3 43.1 44 47 A Q E < -De 41 71A 55 -3,-1.7 -3,-2.6 26,-0.3 2,-0.3 -0.970 51.5-155.2-122.1 139.0 -7.4 19.8 41.8 45 48 A A E -De 40 72A 0 26,-3.4 28,-2.5 -2,-0.4 29,-1.7 -0.897 13.1-153.5-123.1 151.2 -5.0 20.7 39.0 46 49 A A E -De 39 74A 0 -7,-2.2 -7,-2.1 -2,-0.3 2,-0.5 -0.949 13.8-151.3-116.1 133.0 -3.1 23.8 37.7 47 50 A L E -De 38 75A 1 27,-2.6 29,-2.1 -2,-0.4 2,-0.7 -0.955 3.3-159.4-108.0 121.8 -2.1 23.9 34.0 48 51 A L E S-De 37 76A 1 -11,-2.3 -11,-2.1 -2,-0.5 27,-0.1 -0.933 70.1 -10.6-103.7 107.4 1.0 25.9 33.3 49 52 A D S S- 0 0 1 27,-1.6 -12,-0.2 -2,-0.7 -1,-0.2 0.465 76.3-122.8 76.0 141.1 0.8 26.8 29.6 50 53 A T - 0 0 0 34,-1.7 36,-0.3 1,-0.2 4,-0.1 -0.696 28.1 -98.6-110.1 160.6 -1.7 25.3 27.2 51 54 A P - 0 0 0 0, 0.0 36,-0.7 0, 0.0 -1,-0.2 -0.069 56.1 -83.9 -61.2-176.9 -1.0 23.4 23.9 52 55 A I S S+ 0 0 49 34,-0.2 2,-0.3 31,-0.1 32,-0.1 0.694 104.6 20.6 -69.7 -18.2 -1.3 25.5 20.7 53 56 A N S > S- 0 0 62 1,-0.1 4,-2.0 34,-0.1 34,-0.3 -0.889 79.7-102.5-147.0 172.3 -5.1 25.1 20.4 54 57 A D H > S+ 0 0 51 32,-0.3 4,-3.0 -2,-0.3 5,-0.2 0.885 114.9 57.8 -62.6 -40.8 -8.3 24.2 22.1 55 58 A A H > S+ 0 0 66 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.935 111.1 39.9 -57.9 -51.7 -8.4 20.7 20.6 56 59 A Q H > S+ 0 0 11 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.891 115.4 53.2 -66.0 -36.8 -5.1 19.7 22.0 57 60 A T H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.881 109.0 48.7 -65.0 -41.3 -5.9 21.5 25.3 58 61 A E H X S+ 0 0 85 -4,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.893 108.7 54.3 -65.5 -38.6 -9.1 19.7 25.7 59 62 A M H X S+ 0 0 87 -4,-1.9 4,-1.3 -5,-0.2 -2,-0.2 0.933 112.2 43.6 -59.3 -48.0 -7.4 16.4 25.0 60 63 A L H X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.909 113.3 51.2 -65.3 -43.4 -4.9 17.0 27.8 61 64 A V H X S+ 0 0 12 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.823 108.1 51.2 -67.0 -34.2 -7.6 18.3 30.2 62 65 A N H X S+ 0 0 73 -4,-2.3 4,-3.0 2,-0.2 -1,-0.2 0.829 108.7 53.3 -70.9 -31.5 -9.8 15.2 29.7 63 66 A W H X>S+ 0 0 38 -4,-1.3 4,-2.9 2,-0.2 5,-1.1 0.844 106.9 49.9 -71.0 -37.2 -6.7 13.0 30.4 64 67 A V H X5S+ 0 0 0 -4,-1.7 6,-1.4 3,-0.2 4,-1.0 0.944 114.9 46.8 -64.7 -43.7 -6.0 14.8 33.7 65 68 A T H X5S+ 0 0 62 -4,-1.9 4,-0.6 4,-0.2 -2,-0.2 0.960 123.9 30.4 -59.4 -56.0 -9.7 14.2 34.5 66 69 A D H <5S+ 0 0 109 -4,-3.0 -3,-0.2 2,-0.1 -2,-0.2 0.799 132.7 28.8 -76.3 -38.9 -9.8 10.5 33.4 67 70 A S H <5S+ 0 0 67 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.1 0.826 132.7 30.8 -93.6 -36.3 -6.3 9.3 34.2 68 71 A L H <> S- 0 0 15 1,-0.1 4,-2.3 2,-0.1 3,-2.1 -0.134 80.7-107.4 -64.4 162.3 2.4 33.3 22.6 82 85 A G H 3> S+ 0 0 36 1,-0.3 4,-1.8 2,-0.2 5,-0.2 0.743 117.3 63.1 -60.2 -30.0 0.2 30.5 21.2 83 86 A D H 34 S+ 0 0 20 1,-0.2 -1,-0.3 2,-0.2 -31,-0.1 0.398 114.7 35.2 -77.1 6.1 2.3 27.9 22.9 84 87 A C H <4 S+ 0 0 0 -3,-2.1 -34,-1.7 -35,-0.2 -2,-0.2 0.641 136.1 15.4-121.5 -47.5 1.2 29.5 26.3 85 88 A I H >< S+ 0 0 3 -4,-2.3 3,-2.3 -36,-0.2 4,-0.4 0.331 83.4 114.9-117.7 11.8 -2.4 30.6 25.7 86 89 A G T 3< S+ 0 0 26 -4,-1.8 -32,-0.3 -36,-0.3 3,-0.3 0.816 89.2 36.6 -50.0 -37.9 -3.5 28.9 22.5 87 90 A G T 3> S+ 0 0 0 -36,-0.7 4,-1.9 -34,-0.3 3,-0.3 0.206 82.6 107.9-102.5 17.1 -6.2 26.9 24.4 88 91 A L H <> S+ 0 0 1 -3,-2.3 4,-2.9 1,-0.2 5,-0.3 0.865 73.2 62.6 -62.3 -35.0 -7.2 29.6 26.9 89 92 A G H > S+ 0 0 17 -4,-0.4 4,-1.9 -3,-0.3 -1,-0.2 0.928 106.6 43.6 -54.8 -47.1 -10.5 30.0 25.1 90 93 A Y H > S+ 0 0 10 -3,-0.3 4,-1.4 2,-0.2 -1,-0.2 0.901 112.1 53.2 -64.6 -45.1 -11.5 26.4 25.9 91 94 A L H <>S+ 0 0 0 -4,-1.9 5,-2.6 2,-0.2 4,-0.3 0.906 109.1 49.0 -56.5 -44.8 -10.2 26.7 29.5 92 95 A Q H ><5S+ 0 0 70 -4,-2.9 3,-1.3 1,-0.2 -1,-0.2 0.898 108.2 53.4 -65.6 -36.9 -12.4 29.8 30.1 93 96 A R H 3<5S+ 0 0 165 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.804 107.9 53.2 -65.7 -26.1 -15.4 28.0 28.6 94 97 A K T 3<5S- 0 0 122 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.471 120.9-109.9 -85.7 -2.9 -14.6 25.3 31.2 95 98 A G T < 5 + 0 0 56 -3,-1.3 2,-0.2 -4,-0.3 -3,-0.2 0.657 61.1 160.7 84.2 16.3 -14.6 27.8 34.0 96 99 A V < - 0 0 8 -5,-2.6 2,-0.3 -6,-0.2 -1,-0.3 -0.514 34.9-132.2 -75.1 132.9 -10.9 27.6 34.6 97 100 A Q E -f 74 0A 51 -24,-2.3 -22,-2.2 -2,-0.2 2,-0.3 -0.696 23.2-158.6 -88.2 141.2 -9.4 30.5 36.6 98 101 A S E -f 75 0A 0 -2,-0.3 20,-2.5 -24,-0.2 2,-0.3 -0.921 16.0-175.1-128.9 147.7 -6.3 32.2 35.3 99 102 A Y E +g 118 0B 6 -24,-2.0 2,-0.3 -2,-0.3 20,-0.2 -0.958 20.1 155.8-133.1 144.2 -3.5 34.4 36.7 100 103 A A E -g 119 0B 0 18,-2.7 20,-2.0 -2,-0.3 -22,-0.1 -0.974 50.3 -68.1-163.1 168.0 -0.7 36.0 34.6 101 104 A N E > -g 120 0B 2 -24,-0.4 4,-1.7 -2,-0.3 3,-0.4 -0.405 46.8-126.1 -58.2 140.3 1.8 38.8 34.4 102 105 A Q H > S+ 0 0 39 18,-2.7 4,-2.5 1,-0.2 5,-0.2 0.878 112.4 60.7 -58.7 -34.2 -0.2 42.0 34.0 103 106 A M H > S+ 0 0 66 17,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.869 101.6 51.2 -58.5 -41.0 2.0 42.5 30.9 104 107 A T H > S+ 0 0 0 -3,-0.4 4,-2.9 41,-0.3 -1,-0.2 0.911 109.9 50.5 -63.1 -42.7 0.7 39.3 29.4 105 108 A I H X S+ 0 0 11 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.931 110.9 47.0 -61.6 -47.7 -2.9 40.5 30.0 106 109 A D H X S+ 0 0 80 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.895 113.7 49.1 -62.2 -41.4 -2.3 43.9 28.4 107 110 A L H X S+ 0 0 26 -4,-2.1 4,-1.3 -5,-0.2 -2,-0.2 0.954 111.2 48.9 -64.2 -48.3 -0.6 42.2 25.3 108 111 A A H X>S+ 0 0 0 -4,-2.9 5,-2.7 2,-0.2 4,-0.6 0.877 112.7 49.4 -59.6 -38.1 -3.5 39.7 25.0 109 112 A K H ><5S+ 0 0 149 -4,-2.4 3,-1.5 1,-0.2 -2,-0.2 0.974 110.7 47.8 -65.8 -51.7 -6.0 42.5 25.2 110 113 A E H 3<5S+ 0 0 144 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.675 115.5 47.6 -64.3 -16.2 -4.3 44.7 22.6 111 114 A K H 3<5S- 0 0 83 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.456 110.0-117.9-102.9 -4.2 -4.0 41.7 20.3 112 115 A G T <<5 + 0 0 73 -3,-1.5 -3,-0.2 -4,-0.6 -2,-0.1 0.800 68.2 139.8 71.8 26.3 -7.6 40.5 20.6 113 116 A L < - 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