==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-FEB-13 2M5D . COMPND 2 MOLECULE: BETA-LACTAMASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR A.I.KARSISIOTIS,C.F.DAMBLON,G.C.K.ROBERTS . 227 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11370.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 55.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 11.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 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 . 14 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 17.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 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 PARALLEL BRIDGES PER LADDER . 4 3 1 0 1 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 . 2 1 1 1 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 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 S 0 0 161 0, 0.0 2,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 157.5 -22.6 -7.8 -18.3 2 2 A Q + 0 0 145 1,-0.3 0, 0.0 0, 0.0 0, 0.0 -0.971 360.0 45.1-172.6 162.7 -20.1 -10.6 -18.2 3 3 A K + 0 0 193 -2,-0.3 2,-0.3 1,-0.2 -1,-0.3 0.977 67.9 152.4 56.0 84.9 -17.2 -12.3 -20.0 4 4 A V - 0 0 100 2,-0.1 2,-0.5 -3,-0.1 -1,-0.2 -0.996 47.5-141.7-145.2 147.8 -14.9 -9.4 -21.1 5 5 A E + 0 0 198 -2,-0.3 2,-0.3 2,-0.0 -2,-0.0 -0.447 60.3 121.6-106.1 57.9 -11.2 -8.8 -21.7 6 6 A K + 0 0 166 -2,-0.5 2,-0.3 0, 0.0 -2,-0.1 -0.897 30.4 167.3-121.3 150.7 -10.9 -5.3 -20.2 7 7 A T + 0 0 74 -2,-0.3 12,-0.0 1,-0.2 -2,-0.0 -0.865 38.1 64.0-147.9-179.8 -8.7 -4.1 -17.4 8 8 A V - 0 0 64 -2,-0.3 2,-0.2 1,-0.1 11,-0.2 0.933 64.1-142.0 61.1 97.7 -7.4 -0.9 -15.7 9 9 A I - 0 0 39 -3,-0.1 9,-2.2 0, 0.0 2,-0.3 -0.577 19.3-173.7 -89.9 153.1 -10.3 1.0 -14.1 10 10 A K B -A 17 0A 150 7,-0.2 7,-0.2 -2,-0.2 2,-0.1 -0.988 18.9-122.5-145.7 153.1 -10.7 4.7 -14.0 11 11 A N - 0 0 41 5,-1.8 56,-0.0 -2,-0.3 55,-0.0 -0.475 37.2-100.6 -92.2 165.5 -13.0 7.3 -12.5 12 12 A E S S+ 0 0 196 1,-0.2 -1,-0.1 -2,-0.1 0, 0.0 0.839 129.1 36.7 -52.0 -35.1 -15.0 10.0 -14.2 13 13 A T S S- 0 0 109 3,-0.0 -1,-0.2 1,-0.0 -3,-0.0 0.786 102.7-134.5 -88.1 -31.6 -12.3 12.5 -13.3 14 14 A G S S+ 0 0 38 2,-0.2 -2,-0.1 17,-0.0 -1,-0.0 0.249 70.9 122.0 95.0 -12.9 -9.4 10.1 -13.7 15 15 A T S S+ 0 0 40 -5,-0.1 2,-0.3 15,-0.1 -3,-0.0 0.815 77.5 40.8 -51.1 -32.3 -7.8 11.1 -10.4 16 16 A I S S+ 0 0 0 14,-0.2 -5,-1.8 50,-0.1 2,-0.3 -0.916 70.8 144.9-121.7 147.7 -8.1 7.4 -9.4 17 17 A S B -AB 10 29A 36 12,-0.9 12,-2.3 -2,-0.3 -7,-0.2 -0.978 24.8-145.1-167.6 169.3 -7.5 4.2 -11.4 18 18 A I - 0 0 4 -9,-2.2 2,-0.3 -2,-0.3 10,-0.2 -0.726 4.5-153.7-134.5-176.0 -6.2 0.7 -11.2 19 19 A S - 0 0 49 -2,-0.2 8,-2.1 -11,-0.2 2,-0.5 -0.895 27.2-110.0-167.0 133.8 -4.3 -1.9 -13.3 20 20 A Q B +C 26 0B 100 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.534 40.1 162.7 -70.2 118.1 -4.2 -5.7 -13.4 21 21 A L - 0 0 64 4,-2.6 2,-0.2 -2,-0.5 5,-0.2 0.791 63.2 -10.3-102.9 -42.4 -0.8 -6.9 -12.2 22 22 A N S S- 0 0 60 3,-2.7 -1,-0.2 1,-0.0 3,-0.2 -0.738 91.0 -67.0-142.6-169.9 -1.4 -10.6 -11.4 23 23 A K S S- 0 0 171 1,-0.2 3,-0.0 -2,-0.2 -3,-0.0 0.913 133.5 -1.1 -51.7 -47.6 -4.2 -13.2 -11.1 24 24 A N S S+ 0 0 13 -4,-0.0 23,-1.9 2,-0.0 2,-0.5 -0.019 114.8 100.2-134.6 28.7 -5.6 -11.4 -8.1 25 25 A V E + D 0 46B 1 -3,-0.2 -3,-2.7 21,-0.2 -4,-2.6 -0.969 42.9 170.7-123.4 120.6 -3.1 -8.5 -7.7 26 26 A W E -CD 20 45B 6 19,-2.4 19,-2.6 -2,-0.5 2,-0.5 -0.870 26.0-137.0-125.7 159.3 -3.9 -5.0 -8.8 27 27 A V - 0 0 11 -8,-2.1 2,-0.4 -2,-0.3 17,-0.3 -0.929 19.9-171.6-121.7 108.6 -2.2 -1.6 -8.4 28 28 A H - 0 0 0 -2,-0.5 2,-0.4 -10,-0.2 -10,-0.2 -0.808 2.2-175.1-101.2 138.3 -4.4 1.4 -7.7 29 29 A T B -B 17 0A 32 -12,-2.3 -12,-0.9 -2,-0.4 13,-0.2 -0.983 1.8-177.0-137.0 124.4 -3.1 4.9 -7.7 30 30 A E E -G 41 0C 0 11,-1.3 11,-2.3 -2,-0.4 2,-0.4 -0.548 18.2-128.5-110.7 177.5 -5.0 8.1 -6.7 31 31 A L E -G 40 0C 68 9,-0.2 2,-0.4 -2,-0.2 28,-0.1 -0.994 19.7-178.2-132.8 135.8 -4.2 11.8 -6.7 32 32 A G E -G 39 0C 3 7,-1.1 7,-0.7 -2,-0.4 5,-0.1 -0.985 31.4-111.4-138.5 127.5 -4.5 14.4 -3.9 33 33 A S E +G 38 0C 119 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.124 43.9 163.4 -51.2 146.6 -3.8 18.1 -3.9 34 34 A F E > -G 37 0C 120 3,-2.4 3,-0.5 0, 0.0 -2,-0.0 -0.771 60.9 -2.9-172.2 122.4 -0.8 19.1 -1.8 35 35 A N T 3 S- 0 0 137 1,-0.2 3,-0.1 -2,-0.2 -2,-0.0 0.850 128.7 -56.7 62.1 35.0 1.3 22.3 -1.7 36 36 A G T 3 S+ 0 0 83 1,-0.3 2,-0.3 0, 0.0 -1,-0.2 0.806 125.3 80.5 67.3 29.3 -0.7 23.7 -4.6 37 37 A E E < S-G 34 0C 151 -3,-0.5 -3,-2.4 -5,-0.1 2,-0.4 -0.888 82.9 -90.0-151.1 179.8 0.2 20.7 -6.7 38 38 A A E -G 33 0C 62 -2,-0.3 -5,-0.2 -5,-0.2 -7,-0.0 -0.830 30.0-174.2-104.1 139.0 -0.7 17.1 -7.5 39 39 A V E -G 32 0C 32 -7,-0.7 -7,-1.1 -2,-0.4 2,-0.1 -0.883 14.2-147.4-137.0 104.1 0.8 14.1 -5.7 40 40 A P E -G 31 0C 51 0, 0.0 2,-0.5 0, 0.0 -9,-0.2 -0.399 7.1-153.5 -69.7 142.7 0.0 10.6 -6.8 41 41 A S E -G 30 0C 0 -11,-2.3 -11,-1.3 169,-0.1 169,-0.2 -0.917 10.5-142.4-124.1 105.5 -0.1 7.8 -4.2 42 42 A N + 0 0 5 167,-2.7 2,-0.2 -2,-0.5 -13,-0.2 -0.126 31.9 156.0 -59.4 159.5 0.7 4.3 -5.4 43 43 A G - 0 0 1 -15,-0.2 2,-0.3 124,-0.1 -1,-0.1 -0.818 29.4-122.9-160.6-160.2 -1.3 1.4 -3.9 44 44 A L - 0 0 2 -17,-0.3 11,-2.4 12,-0.2 2,-0.4 -0.955 8.1-154.0-164.9 144.9 -2.5 -2.2 -4.4 45 45 A V E -DE 26 54B 0 -19,-2.6 -19,-2.4 -2,-0.3 2,-0.4 -0.985 10.0-148.1-128.6 134.8 -5.8 -4.1 -4.4 46 46 A L E -DE 25 53B 2 7,-2.4 7,-1.4 -2,-0.4 2,-0.8 -0.839 3.7-152.1-103.5 136.1 -6.4 -7.8 -3.6 47 47 A N + 0 0 45 -23,-1.9 5,-0.1 -2,-0.4 -22,-0.1 -0.649 33.0 163.3-106.3 74.8 -9.1 -9.9 -5.3 48 48 A T > - 0 0 2 -2,-0.8 3,-0.5 3,-0.3 88,-0.2 -0.208 50.1-112.0 -83.1 177.8 -9.9 -12.5 -2.7 49 49 A S T 3 S+ 0 0 83 86,-0.4 87,-0.1 1,-0.2 3,-0.1 -0.050 112.3 47.2-101.4 30.5 -12.9 -14.7 -2.5 50 50 A K T 3 S- 0 0 162 1,-0.2 -1,-0.2 85,-0.2 86,-0.2 0.094 127.6 -40.0-155.6 24.7 -14.2 -13.0 0.6 51 51 A G < - 0 0 1 -3,-0.5 -3,-0.3 84,-0.1 28,-0.2 0.100 67.8 -88.3 116.6 130.8 -14.0 -9.3 -0.1 52 52 A L E - f 0 79B 0 26,-1.0 28,-1.8 -5,-0.1 2,-0.3 -0.060 40.1-145.9 -60.0 166.8 -11.4 -7.1 -1.8 53 53 A V E -E 46 0B 0 -7,-1.4 -7,-2.4 26,-0.2 2,-0.5 -0.997 4.6-147.9-141.2 144.6 -8.5 -5.6 0.1 54 54 A L E -Ef 45 82B 3 27,-2.4 29,-2.4 -2,-0.3 -9,-0.2 -0.950 7.6-157.6-116.8 128.2 -6.6 -2.3 -0.0 55 55 A V S S+ 0 0 3 -11,-2.4 30,-0.3 -2,-0.5 2,-0.2 0.495 87.2 4.1 -77.9 -3.0 -2.9 -2.0 0.8 56 56 A D S S- 0 0 1 -12,-0.4 -1,-0.3 28,-0.1 -12,-0.2 -0.764 73.2-128.5 179.2 132.2 -3.5 1.7 1.5 57 57 A S - 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0 0 140 -2,-0.3 -26,-1.0 -3,-0.1 2,-0.5 -0.937 27.7-113.3-127.1 149.5 -16.8 -5.5 -1.6 79 79 A V E +f 52 0B 2 -2,-0.3 -26,-0.2 -28,-0.2 3,-0.1 -0.683 39.9 157.6 -84.1 126.6 -13.8 -4.1 0.3 80 80 A T E + 0 0 16 -28,-1.8 2,-0.3 -2,-0.5 -27,-0.1 0.016 57.4 60.1-135.8 26.6 -13.6 -5.2 3.9 81 81 A D E - 0 0 9 -29,-0.3 -27,-2.4 22,-0.1 2,-0.3 -0.952 48.4-178.2-158.3 135.3 -9.9 -4.8 4.6 82 82 A V E -f 54 0B 2 22,-2.6 24,-0.4 -2,-0.3 2,-0.4 -0.835 14.6-155.1-140.5 99.9 -7.4 -2.0 4.6 83 83 A I - 0 0 0 -29,-2.4 2,-0.5 -2,-0.3 24,-0.2 -0.604 10.9-160.6 -77.2 126.0 -3.7 -2.6 5.3 84 84 A I - 0 0 0 22,-2.1 24,-0.4 -2,-0.4 -28,-0.1 -0.934 15.7-178.2-113.0 123.3 -1.9 0.5 6.6 85 85 A T S S- 0 0 2 -2,-0.5 2,-0.3 -30,-0.3 23,-0.2 0.939 71.1 -0.8 -81.0 -52.8 1.9 0.7 6.5 86 86 A H S S- 0 0 3 67,-0.2 2,-1.1 2,-0.1 -1,-0.2 -0.875 80.5 -93.4-135.3 167.6 2.4 4.1 8.2 87 87 A A S S+ 0 0 2 -2,-0.3 2,-0.3 4,-0.1 64,-0.1 -0.714 71.4 122.2 -86.9 98.7 0.3 6.9 9.6 88 88 A H S >> S- 0 0 51 -2,-1.1 4,-2.9 1,-0.1 3,-2.6 -0.981 75.3-105.0-153.0 160.4 -0.2 9.4 6.8 89 89 A A H 3> S+ 0 0 31 1,-0.3 4,-0.6 -2,-0.3 -1,-0.1 0.789 123.7 53.9 -57.3 -28.1 -2.9 11.1 4.8 90 90 A D H 34 S+ 0 0 4 2,-0.1 -1,-0.3 3,-0.1 -31,-0.2 0.266 117.3 37.7 -90.1 11.1 -2.1 8.7 2.0 91 91 A R H <4 S+ 0 0 3 -3,-2.6 -34,-1.5 -32,-0.2 -2,-0.2 0.652 135.4 12.4-123.8 -52.6 -2.6 5.8 4.3 92 92 A I H >< S+ 0 0 0 -4,-2.9 3,-2.9 1,-0.1 4,-0.3 0.135 85.7 120.0-115.8 16.9 -5.5 6.5 6.7 93 93 A G T 3< S+ 0 0 7 -35,-0.7 -32,-1.0 -4,-0.6 3,-0.3 0.780 85.8 39.9 -52.4 -27.7 -6.8 9.5 4.8 94 94 A G T >> S+ 0 0 0 -36,-0.4 4,-2.3 -34,-0.3 3,-0.8 0.132 74.8 123.1-108.8 19.3 -10.0 7.5 4.4 95 95 A I H <> S+ 0 0 9 -3,-2.9 4,-0.9 1,-0.3 -1,-0.2 0.800 75.3 57.1 -48.7 -30.6 -10.0 6.0 7.9 96 96 A K H 34 S+ 0 0 94 -4,-0.3 3,-0.4 -3,-0.3 -1,-0.3 0.913 107.6 44.6 -68.4 -44.0 -13.5 7.7 8.3 97 97 A T H X> S+ 0 0 17 -3,-0.8 3,-1.8 1,-0.2 4,-1.2 0.838 106.3 61.1 -69.4 -33.5 -14.9 5.9 5.2 98 98 A L H 3<>S+ 0 0 1 -4,-2.3 5,-1.4 1,-0.3 -1,-0.2 0.788 106.1 47.4 -63.7 -27.3 -13.3 2.6 6.4 99 99 A K T 3<5S+ 0 0 126 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.125 107.8 58.2 -99.7 19.1 -15.4 2.8 9.5 100 100 A E T <45S+ 0 0 153 -3,-1.8 -2,-0.2 -5,-0.0 -1,-0.2 0.586 108.9 38.8-117.8 -23.9 -18.6 3.6 7.6 101 101 A R T <5S- 0 0 109 -4,-1.2 -2,-0.1 2,-0.0 -3,-0.1 0.232 120.6 -97.2-110.9 10.0 -18.8 0.6 5.3 102 102 A G T 5S+ 0 0 61 1,-0.2 -3,-0.2 -5,-0.1 2,-0.1 0.685 75.7 150.4 82.2 18.8 -17.7 -1.9 7.9 103 103 A I < - 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