==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-JAN-11 3QH8 . COMPND 2 MOLECULE: BETA-LACTAMASE-LIKE; . SOURCE 2 ORGANISM_SCIENTIFIC: BRUCELLA MELITENSIS BIOVAR ABORTUS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 272 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12039.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.1 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 . 13 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 0 2 1 0 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 . 2 0 3 1 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 0 2 0 1 1 2 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 . 1 1 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 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 1 A M 0 0 136 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 118.9 22.7 14.9 -43.8 2 2 A T + 0 0 114 2,-0.1 3,-0.0 0, 0.0 0, 0.0 0.267 360.0 65.1-115.2 11.1 19.8 14.8 -41.3 3 3 A S S S- 0 0 63 1,-0.0 2,-0.1 0, 0.0 51,-0.0 -0.828 98.1 -75.8-124.2 166.0 18.8 11.1 -41.2 4 4 A P + 0 0 18 0, 0.0 2,-0.3 0, 0.0 47,-0.1 -0.368 54.5 169.9 -72.3 142.6 20.9 8.1 -39.9 5 5 A R + 0 0 93 45,-0.1 47,-0.2 1,-0.1 46,-0.2 -0.992 55.4 2.2-145.9 146.9 23.8 6.8 -42.1 6 6 A N S S+ 0 0 108 45,-1.5 266,-0.5 -2,-0.3 2,-0.3 0.877 105.3 93.2 48.5 52.5 26.7 4.4 -41.7 7 7 A C E S-A 50 0A 6 43,-1.5 43,-2.8 264,-0.2 2,-0.4 -0.976 74.7-111.5-157.8 165.9 25.8 3.4 -38.1 8 8 A L E -AB 49 270A 12 262,-2.4 262,-2.4 -2,-0.3 2,-0.4 -0.898 34.6-160.1 -97.8 140.8 24.1 1.1 -35.7 9 9 A R E -AB 48 269A 28 39,-2.5 39,-2.2 -2,-0.4 2,-0.4 -0.995 3.8-164.2-128.1 127.6 21.2 2.8 -33.9 10 10 A F E -AB 47 268A 0 258,-2.8 258,-2.1 -2,-0.4 2,-0.4 -0.931 3.9-170.7-113.4 135.3 19.7 1.5 -30.7 11 11 A T E -AB 46 267A 4 35,-2.1 35,-2.8 -2,-0.4 2,-1.2 -0.994 21.1-139.9-126.4 122.0 16.4 2.5 -29.2 12 12 A L E -AB 45 266A 5 254,-2.9 253,-3.2 -2,-0.4 254,-0.5 -0.710 23.9-179.2 -78.5 97.0 15.4 1.5 -25.6 13 13 A L E + 0 0 8 -2,-1.2 2,-0.3 31,-1.1 28,-0.2 0.809 68.4 6.8 -69.8 -36.1 11.7 0.6 -26.4 14 14 A G E +A 44 0A 0 30,-1.6 30,-1.4 -3,-0.1 -1,-0.3 -0.979 50.6 176.9-148.9 144.5 11.0 -0.3 -22.8 15 15 A C + 0 0 0 26,-0.5 227,-2.6 -2,-0.3 27,-0.2 0.152 50.1 106.6-131.8 14.0 12.9 -0.1 -19.5 16 16 A G B -gh 42 242B 0 25,-2.7 27,-0.8 225,-0.3 227,-0.2 -0.488 66.8-104.9 -95.8 166.4 10.4 -1.3 -16.9 17 17 A S > - 0 0 2 225,-1.0 3,-1.7 -2,-0.2 -1,-0.1 -0.122 57.4 -75.3 -74.0 176.4 9.8 -4.4 -14.8 18 18 A S T 3 S+ 0 0 62 1,-0.3 24,-0.1 223,-0.1 3,-0.1 0.797 131.1 42.0 -56.6 -33.8 7.2 -7.0 -15.5 19 19 A P T 3 S- 0 0 43 0, 0.0 -1,-0.3 0, 0.0 5,-0.2 0.535 107.2-132.2 -90.2 1.3 4.1 -5.0 -14.3 20 20 A G < - 0 0 3 -3,-1.7 224,-0.2 3,-0.1 21,-0.2 -0.121 36.9 -52.3 74.7 174.5 5.3 -1.7 -15.9 21 21 A V B S+I 40 0C 4 19,-1.9 19,-2.3 1,-0.1 2,-0.2 -0.983 129.0 28.3-128.3 122.7 5.5 1.7 -14.1 22 22 A P S S- 0 0 27 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 0.668 101.7-123.2 -69.8 166.1 2.9 2.5 -12.8 23 23 A R > - 0 0 85 4,-2.3 3,-2.2 -2,-0.2 -3,-0.1 -0.331 35.6 -94.1 -63.8 165.6 1.4 -0.9 -12.1 24 24 A I T 3 S+ 0 0 181 1,-0.3 -1,-0.1 -5,-0.2 -4,-0.0 0.763 126.4 60.0 -55.5 -29.0 -2.0 -1.5 -13.6 25 25 A N T 3 S- 0 0 123 2,-0.1 -1,-0.3 1,-0.0 -2,-0.1 0.194 124.5-100.9 -84.3 11.4 -3.6 -0.4 -10.3 26 26 A G S < S+ 0 0 45 -3,-2.2 2,-0.6 1,-0.2 -2,-0.2 0.540 70.5 152.5 83.8 7.3 -2.0 3.1 -10.6 27 27 A D + 0 0 60 1,-0.2 -4,-2.3 -4,-0.1 -1,-0.2 -0.631 19.4 176.2 -76.8 112.6 0.8 2.4 -8.1 28 28 A W > - 0 0 46 -2,-0.6 3,-2.3 1,-0.3 -1,-0.2 0.393 22.4-158.6 -90.1 -2.2 3.9 4.5 -8.9 29 29 A G T 3 - 0 0 38 1,-0.3 -1,-0.3 216,-0.0 215,-0.1 -0.363 69.0 -22.6 59.7-128.8 5.9 3.3 -5.9 30 30 A K T 3 S+ 0 0 173 214,-1.7 -1,-0.3 -2,-0.1 2,-0.2 0.354 109.1 118.6 -95.5 7.4 8.6 5.8 -5.1 31 31 A C S < S- 0 0 5 -3,-2.3 -3,-0.1 213,-0.6 216,-0.1 -0.541 72.9-116.5 -77.7 137.7 8.6 7.2 -8.7 32 32 A D > - 0 0 81 -2,-0.2 3,-1.8 1,-0.2 6,-0.3 -0.608 22.2-155.0 -70.2 111.1 7.7 10.9 -9.3 33 33 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.2 0, 0.0 6,-0.1 0.694 88.9 64.0 -67.4 -16.3 4.5 10.6 -11.4 34 34 A K T 3 S+ 0 0 83 4,-0.0 3,-0.1 3,-0.0 -2,-0.1 0.587 84.0 83.4 -80.1 -13.3 5.1 14.0 -12.9 35 35 A N X - 0 0 39 -3,-1.8 3,-2.1 1,-0.1 4,-0.3 -0.855 68.4-154.4 -92.5 112.1 8.4 12.9 -14.6 36 36 A P G > S+ 0 0 105 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.759 89.6 71.5 -59.1 -24.7 7.4 11.3 -17.9 37 37 A K G 3 S+ 0 0 72 1,-0.3 227,-0.3 226,-0.1 -3,-0.0 0.702 90.2 61.7 -63.4 -17.5 10.7 9.3 -17.8 38 38 A N G < S+ 0 0 0 -3,-2.1 2,-0.8 -6,-0.3 -1,-0.3 0.569 77.0 95.4 -85.0 -7.7 9.2 7.2 -15.0 39 39 A R < - 0 0 148 -3,-1.7 2,-0.5 -4,-0.3 225,-0.4 -0.758 66.6-170.1 -81.9 113.6 6.3 5.9 -17.1 40 40 A R B -I 21 0C 7 -19,-2.3 -19,-1.9 -2,-0.8 2,-0.1 -0.937 19.7-158.5-120.6 126.1 7.9 2.6 -18.2 41 41 A R - 0 0 61 -2,-0.5 -25,-2.7 -28,-0.2 -26,-0.5 -0.438 47.8 -71.8 -83.6 168.9 6.8 -0.0 -20.7 42 42 A R B -g 16 0B 60 -27,-0.2 -1,-0.2 -28,-0.2 -25,-0.1 -0.265 68.1 -79.4 -71.1 150.6 8.0 -3.6 -20.6 43 43 A A + 0 0 0 -27,-0.8 2,-0.3 -28,-0.1 -28,-0.2 -0.282 67.9 135.7 -68.1 128.8 11.7 -4.3 -21.5 44 44 A S E -A 14 0A 0 -30,-1.4 -30,-1.6 -3,-0.1 -31,-1.1 -0.967 33.8-148.1-164.5 154.5 12.7 -4.4 -25.1 45 45 A L E -AC 12 61A 0 16,-1.5 16,-2.9 -2,-0.3 2,-0.5 -0.991 6.8-148.7-133.6 133.0 15.5 -3.1 -27.5 46 46 A L E -AC 11 60A 0 -35,-2.8 -35,-2.1 -2,-0.4 2,-0.4 -0.889 14.6-165.8-101.9 134.1 15.4 -2.0 -31.1 47 47 A V E +AC 10 59A 0 12,-3.2 12,-3.0 -2,-0.5 2,-0.4 -0.980 10.5 175.9-123.1 123.3 18.6 -2.6 -33.1 48 48 A E E -AC 9 58A 0 -39,-2.2 -39,-2.5 -2,-0.4 2,-0.5 -0.961 18.3-158.4-127.3 144.8 19.1 -1.0 -36.6 49 49 A R E -AC 8 57A 75 8,-2.2 8,-2.0 -2,-0.4 2,-0.4 -0.995 13.5-164.7-119.4 129.3 21.9 -0.9 -39.1 50 50 A Y E -AC 7 56A 19 -43,-2.8 -43,-1.5 -2,-0.5 6,-0.2 -0.909 4.6-152.0-110.9 134.6 22.0 2.0 -41.6 51 51 A D > - 0 0 43 4,-2.0 -45,-1.5 -2,-0.4 3,-1.0 -0.102 43.6 -79.4 -86.4-169.5 24.1 2.0 -44.7 52 52 A A T 3 S+ 0 0 47 1,-0.2 106,-0.0 -47,-0.2 -2,-0.0 0.762 131.1 46.2 -68.8 -25.4 25.5 5.1 -46.6 53 53 A E T 3 S- 0 0 142 2,-0.1 -1,-0.2 -48,-0.0 -48,-0.1 0.403 120.9-103.9 -96.1 3.8 22.2 5.7 -48.4 54 54 A G < + 0 0 23 -3,-1.0 2,-0.2 1,-0.3 -2,-0.1 0.583 68.6 149.6 84.0 9.0 20.1 5.4 -45.2 55 55 A N - 0 0 80 102,-0.2 -4,-2.0 101,-0.0 2,-0.3 -0.542 33.6-147.7 -67.2 142.9 18.7 1.9 -46.0 56 56 A N E -C 50 0A 29 -6,-0.2 101,-0.6 -2,-0.2 2,-0.4 -0.907 25.8-156.4-126.9 144.8 18.1 -0.1 -42.8 57 57 A T E -C 49 0A 0 -8,-2.0 -8,-2.2 -2,-0.3 2,-0.4 -0.953 28.4-161.6-102.9 132.4 18.1 -3.6 -41.3 58 58 A V E +C 48 0A 0 -2,-0.4 22,-2.5 -10,-0.2 23,-0.9 -0.980 15.3 172.9-129.5 125.4 15.8 -3.7 -38.2 59 59 A V E -Cd 47 81A 0 -12,-3.0 -12,-3.2 -2,-0.4 2,-0.4 -0.995 15.6-152.7-134.0 133.4 15.8 -6.2 -35.4 60 60 A V E -Cd 46 82A 0 21,-2.0 23,-2.7 -2,-0.4 2,-0.7 -0.877 9.0-144.5-103.9 138.1 13.7 -6.2 -32.2 61 61 A I E S-Cd 45 83A 0 -16,-2.9 -16,-1.5 -2,-0.4 23,-0.2 -0.946 74.5 -7.5-101.8 111.6 14.8 -8.0 -29.0 62 62 A D - 0 0 0 21,-2.5 2,-0.3 -2,-0.7 30,-0.2 0.532 60.0-136.5 73.7 141.1 11.7 -9.3 -27.2 63 63 A T + 0 0 0 28,-2.2 31,-2.5 -3,-0.1 32,-0.4 -0.727 37.1 167.3-125.4 78.9 8.0 -8.7 -28.2 64 64 A G > - 0 0 2 -2,-0.3 3,-2.1 29,-0.2 4,-0.3 -0.063 56.7 -75.8 -81.5-170.0 6.2 -8.0 -24.9 65 65 A P T 3 S+ 0 0 54 0, 0.0 3,-0.3 0, 0.0 4,-0.2 0.765 130.9 54.4 -66.3 -20.4 2.7 -6.6 -24.4 66 66 A D T 3> S+ 0 0 32 24,-0.2 4,-2.5 1,-0.2 5,-0.2 0.381 75.7 109.1 -88.6 2.1 3.8 -3.1 -25.2 67 67 A F H <> S+ 0 0 3 -3,-2.1 4,-2.5 1,-0.2 5,-0.3 0.869 74.5 50.6 -49.8 -47.7 5.4 -4.1 -28.6 68 68 A R H > S+ 0 0 140 -3,-0.3 4,-2.4 -4,-0.3 -1,-0.2 0.945 115.4 41.2 -60.0 -49.8 2.8 -2.5 -30.9 69 69 A M H > S+ 0 0 100 -4,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.860 112.6 56.9 -66.3 -34.9 2.9 0.9 -29.1 70 70 A Q H X S+ 0 0 4 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.917 110.9 42.6 -59.4 -47.8 6.8 0.7 -28.9 71 71 A M H X>S+ 0 0 6 -4,-2.5 4,-0.7 2,-0.2 5,-0.6 0.908 113.4 51.2 -68.8 -44.4 7.1 0.2 -32.6 72 72 A I H ><5S+ 0 0 91 -4,-2.4 3,-1.1 -5,-0.3 -2,-0.2 0.951 113.3 45.4 -55.1 -49.5 4.5 2.9 -33.5 73 73 A D H 3<5S+ 0 0 106 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.765 103.5 65.6 -71.2 -19.2 6.3 5.4 -31.2 74 74 A S H 3<5S- 0 0 10 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.671 97.1-136.2 -71.7 -23.8 9.8 4.5 -32.6 75 75 A G T <<5 + 0 0 47 -3,-1.1 2,-0.6 -4,-0.7 -3,-0.1 0.463 66.1 124.6 77.5 0.2 8.9 5.8 -36.1 76 76 A V < - 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