==== 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 20-FEB-13 2M5C . 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) . 11635.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 143 63.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 3 1.3 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 . 24 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 16.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.8 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 1 1 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 4 2 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 . 0 0 0 1 0 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 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 0 170 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -54.9 -31.0 -6.7 -16.8 2 2 A Q + 0 0 198 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.715 360.0 147.9 -85.6 121.4 -28.8 -3.6 -17.6 3 3 A K - 0 0 186 -2,-0.6 2,-0.2 2,-0.0 0, 0.0 -0.987 38.0-122.8-150.5 156.6 -25.1 -4.1 -16.7 4 4 A V - 0 0 105 -2,-0.3 2,-0.5 2,-0.0 0, 0.0 -0.510 16.8-129.0 -97.5 168.0 -21.7 -3.1 -17.9 5 5 A E + 0 0 199 -2,-0.2 2,-0.2 0, 0.0 -1,-0.0 -0.641 57.4 126.0-118.4 73.0 -18.7 -5.2 -18.9 6 6 A K - 0 0 160 -2,-0.5 -2,-0.0 1,-0.1 3,-0.0 -0.715 45.4-156.1-122.1 173.4 -15.8 -3.9 -16.9 7 7 A T S S+ 0 0 88 -2,-0.2 -1,-0.1 13,-0.0 11,-0.0 0.739 71.0 68.1-114.7 -53.3 -13.1 -5.3 -14.6 8 8 A V S S- 0 0 60 11,-0.1 2,-0.4 12,-0.1 11,-0.3 0.139 80.1-119.5 -58.9-176.8 -11.9 -2.5 -12.4 9 9 A I E +A 18 0A 18 9,-1.4 9,-1.2 2,-0.0 2,-0.6 -0.787 36.9 165.7-135.8 91.8 -14.0 -0.9 -9.7 10 10 A K E -A 17 0A 136 -2,-0.4 7,-0.2 7,-0.2 -2,-0.0 -0.928 29.0-135.2-111.9 117.8 -14.7 2.9 -10.1 11 11 A N - 0 0 29 5,-1.6 3,-0.1 -2,-0.6 59,-0.0 -0.048 34.7 -94.5 -60.8 169.0 -17.4 4.5 -8.1 12 12 A E S S+ 0 0 197 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.916 128.8 49.2 -52.0 -47.9 -19.9 6.9 -9.6 13 13 A T S S- 0 0 82 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.867 103.4-136.1 -61.1 -37.5 -17.7 9.8 -8.5 14 14 A G S S+ 0 0 29 2,-0.2 -2,-0.1 -3,-0.1 3,-0.1 0.609 71.3 116.3 89.3 13.3 -14.6 8.2 -9.9 15 15 A T S S+ 0 0 39 1,-0.2 16,-0.9 15,-0.1 2,-0.6 0.904 70.7 48.5 -79.1 -44.8 -12.5 9.0 -6.9 16 16 A I E + B 0 30A 0 14,-0.2 -5,-1.6 50,-0.1 2,-0.4 -0.881 69.3 176.3-103.6 117.5 -11.9 5.4 -5.8 17 17 A S E -AB 10 29A 29 12,-1.5 12,-2.3 -2,-0.6 2,-0.5 -0.978 10.8-168.4-124.5 129.1 -10.7 3.0 -8.6 18 18 A I E -AB 9 28A 0 -9,-1.2 -9,-1.4 -2,-0.4 2,-0.5 -0.943 5.4-164.1-120.4 112.5 -9.8 -0.7 -8.0 19 19 A S E - B 0 27A 46 8,-1.2 8,-1.0 -2,-0.5 2,-0.7 -0.821 23.1-124.2 -98.3 128.8 -8.1 -2.5 -10.9 20 20 A Q E - B 0 26A 60 -2,-0.5 6,-0.3 6,-0.2 -12,-0.1 -0.588 18.1-166.2 -73.6 110.9 -7.9 -6.3 -10.7 21 21 A L S S- 0 0 54 4,-1.9 5,-0.2 -2,-0.7 -1,-0.2 0.836 74.3 -38.2 -65.4 -33.0 -4.2 -7.3 -11.0 22 22 A N S S- 0 0 56 3,-1.3 -2,-0.1 -3,-0.1 4,-0.0 -0.012 95.4 -56.8-151.8 -97.1 -5.3 -10.9 -11.7 23 23 A K S S+ 0 0 170 3,-0.0 3,-0.1 24,-0.0 -3,-0.0 0.217 129.3 33.8-150.1 9.4 -8.2 -12.8 -10.1 24 24 A N S S+ 0 0 68 1,-0.3 23,-2.3 21,-0.1 2,-0.3 0.225 112.7 54.5-150.5 8.3 -7.4 -12.6 -6.3 25 25 A V E - C 0 46A 0 21,-0.2 -4,-1.9 2,-0.0 -3,-1.3 -0.992 55.4-179.4-150.9 141.1 -5.8 -9.1 -6.0 26 26 A W E -BC 20 45A 22 19,-2.5 19,-2.2 -2,-0.3 2,-0.4 -0.717 27.4-121.6-130.0-179.4 -6.7 -5.6 -6.9 27 27 A V E -B 19 0A 3 -8,-1.0 -8,-1.2 17,-0.3 2,-0.4 -0.781 22.6-161.0-132.0 89.5 -5.2 -2.0 -6.7 28 28 A H E -B 18 0A 2 -2,-0.4 2,-0.6 -10,-0.2 -10,-0.2 -0.553 6.8-168.1 -72.8 124.4 -7.4 0.4 -4.8 29 29 A T E -B 17 0A 14 -12,-2.3 -12,-1.5 -2,-0.4 2,-0.5 -0.906 3.2-162.0-119.9 104.2 -6.5 4.0 -5.7 30 30 A E E -BD 16 41A 1 11,-1.9 11,-2.8 -2,-0.6 2,-0.6 -0.739 12.3-142.6 -88.1 123.3 -8.0 6.7 -3.4 31 31 A L E + D 0 40A 48 -16,-0.9 -16,-0.0 -2,-0.5 -15,-0.0 -0.757 26.6 172.1 -88.8 117.8 -8.0 10.2 -4.9 32 32 A G - 0 0 20 7,-1.9 2,-0.2 -2,-0.6 -1,-0.1 0.493 30.6-102.8 -92.4-124.9 -7.3 12.8 -2.3 33 33 A S - 0 0 85 5,-0.2 2,-0.3 6,-0.1 5,-0.3 -0.691 11.4-159.4-175.2 116.7 -6.7 16.5 -2.9 34 34 A F S S- 0 0 127 3,-0.7 4,-0.1 -2,-0.2 -2,-0.0 -0.202 74.8 -75.0 -93.2 42.3 -3.5 18.6 -2.9 35 35 A N S S- 0 0 149 -2,-0.3 3,-0.1 2,-0.3 -1,-0.1 0.999 121.4 -1.0 64.2 69.9 -5.4 21.9 -2.3 36 36 A G S S+ 0 0 86 1,-0.4 2,-0.2 0, 0.0 -1,-0.2 0.149 128.1 71.7 107.2 -18.3 -6.9 22.4 -5.7 37 37 A E S S- 0 0 151 2,-0.0 -3,-0.7 0, 0.0 -1,-0.4 -0.584 82.4 -99.9-119.5-177.4 -5.4 19.3 -7.3 38 38 A A - 0 0 64 -5,-0.3 -5,-0.2 -2,-0.2 -7,-0.0 -0.852 19.9-166.6-109.9 143.9 -5.8 15.6 -7.2 39 39 A V - 0 0 13 -2,-0.4 -7,-1.9 2,-0.0 2,-0.4 -0.689 9.8-166.1-130.6 79.9 -3.7 13.1 -5.2 40 40 A P E -D 31 0A 51 0, 0.0 2,-0.7 0, 0.0 171,-0.4 -0.522 2.5-164.6 -69.8 118.3 -4.4 9.5 -6.4 41 41 A S E -D 30 0A 5 -11,-2.8 -11,-1.9 -2,-0.4 169,-0.2 -0.864 8.6-153.8-110.2 99.9 -2.9 7.0 -3.9 42 42 A N + 0 0 5 -2,-0.7 -13,-0.2 -13,-0.3 2,-0.2 -0.051 22.0 162.2 -62.4 170.4 -2.7 3.5 -5.3 43 43 A G - 0 0 1 124,-0.0 2,-0.3 -14,-0.0 13,-0.1 -0.690 34.1 -94.8-159.3-147.5 -2.8 0.4 -3.2 44 44 A L - 0 0 0 11,-0.4 11,-2.3 -2,-0.2 2,-0.6 -0.837 19.7-156.8-159.6 116.3 -3.4 -3.3 -3.1 45 45 A V E -CE 26 54A 0 -19,-2.2 -19,-2.5 -2,-0.3 2,-0.6 -0.848 10.6-154.3 -99.5 121.8 -6.6 -5.3 -2.3 46 46 A L E -CE 25 53A 0 7,-2.6 2,-1.4 -2,-0.6 7,-1.1 -0.846 5.2-150.1 -98.7 118.2 -6.1 -8.9 -1.2 47 47 A N + 0 0 38 -23,-2.3 2,-0.1 -2,-0.6 5,-0.1 -0.658 36.7 156.9 -88.4 85.9 -9.1 -11.1 -1.9 48 48 A T - 0 0 6 -2,-1.4 89,-0.1 3,-0.5 88,-0.1 -0.459 49.7-128.0-102.8 177.2 -8.8 -13.6 1.0 49 49 A S S S+ 0 0 101 87,-1.1 87,-0.1 86,-0.3 3,-0.1 0.650 106.4 58.0 -97.9 -20.8 -11.4 -15.9 2.7 50 50 A K S S- 0 0 153 85,-0.7 2,-0.2 86,-0.4 86,-0.1 0.573 127.4 -54.9 -84.6 -10.4 -10.6 -14.7 6.2 51 51 A G - 0 0 7 84,-0.2 -3,-0.5 85,-0.2 -1,-0.3 -0.602 63.2 -71.6 145.6 153.5 -11.4 -11.2 5.3 52 52 A L E - f 0 79A 0 26,-2.1 28,-1.8 -2,-0.2 29,-0.7 -0.291 44.5-164.6 -68.5 155.0 -10.7 -8.4 2.8 53 53 A V E -Ef 46 81A 0 -7,-1.1 -7,-2.6 26,-0.2 2,-0.4 -1.000 10.6-169.3-145.2 143.0 -7.4 -6.5 3.1 54 54 A L E -E 45 0A 6 27,-1.3 2,-0.6 -2,-0.3 29,-0.2 -0.983 25.3-126.6-137.6 124.6 -6.0 -3.2 1.7 55 55 A V S S- 0 0 0 -11,-2.3 -11,-0.4 -2,-0.4 29,-0.2 -0.562 85.8 -3.6 -71.5 112.4 -2.4 -2.1 1.7 56 56 A D S S- 0 0 3 27,-2.0 -12,-0.2 -2,-0.6 36,-0.2 0.701 85.0-111.6 73.4 121.0 -2.3 1.4 3.3 57 57 A S - 0 0 5 34,-2.0 -27,-0.1 1,-0.2 36,-0.1 0.193 44.6 -75.6 -66.1-166.7 -5.6 3.1 4.3 58 58 A S - 0 0 0 34,-0.1 36,-0.8 2,-0.1 -1,-0.2 -0.423 43.8 -98.9 -91.9 169.5 -7.1 6.1 2.6 59 59 A W S S+ 0 0 34 34,-0.2 2,-0.3 31,-0.1 32,-0.1 0.956 102.9 3.2 -50.4 -60.2 -6.0 9.8 2.9 60 60 A D S >> S- 0 0 94 34,-0.1 4,-2.4 30,-0.1 3,-1.6 -0.901 76.7-107.8-129.8 158.5 -8.7 10.7 5.4 61 61 A D H 3> S+ 0 0 50 32,-0.4 4,-2.5 -2,-0.3 5,-0.2 0.828 117.9 65.0 -51.4 -33.8 -11.5 8.8 7.2 62 62 A K H 3> S+ 0 0 172 1,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.869 109.8 36.5 -58.2 -38.1 -13.9 10.6 4.9 63 63 A L H <> S+ 0 0 28 -3,-1.6 4,-1.2 2,-0.2 -2,-0.2 0.902 111.8 58.1 -81.1 -45.5 -12.4 8.7 2.0 64 64 A T H >X S+ 0 0 2 -4,-2.4 4,-2.0 1,-0.2 3,-0.7 0.897 102.2 56.8 -51.1 -45.1 -11.8 5.4 3.7 65 65 A K H 3X S+ 0 0 122 -4,-2.5 4,-2.4 1,-0.3 3,-0.5 0.934 106.4 47.6 -52.9 -51.6 -15.5 5.2 4.5 66 66 A E H 3< S+ 0 0 74 -4,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.714 113.3 51.3 -63.7 -19.7 -16.4 5.4 0.9 67 67 A L H S+ 0 0 30 -3,-0.4 4,-1.9 -5,-0.1 3,-0.4 0.557 115.4 45.7-132.9 -40.1 -18.0 -0.1 -1.6 71 71 A V H X S+ 0 0 0 -4,-1.2 4,-2.1 2,-0.2 6,-0.8 0.720 101.7 68.4 -81.1 -22.7 -15.5 -3.0 -1.5 72 72 A E H < S+ 0 0 43 -4,-0.7 -1,-0.2 1,-0.2 -3,-0.1 0.733 115.9 26.5 -67.8 -21.9 -17.4 -4.7 1.3 73 73 A K H 4 S+ 0 0 185 -3,-0.4 -2,-0.2 3,-0.1 -1,-0.2 0.702 122.0 52.2-109.0 -33.3 -20.2 -5.4 -1.2 74 74 A K H < S+ 0 0 125 -4,-1.9 -3,-0.2 1,-0.2 -2,-0.2 0.909 121.0 33.0 -70.9 -43.5 -18.2 -5.4 -4.5 75 75 A F S < S- 0 0 7 -4,-2.1 -1,-0.2 2,-0.2 -3,-0.2 0.568 102.2-132.8 -88.2 -10.9 -15.6 -7.9 -3.2 76 76 A Q S S+ 0 0 161 -5,-0.3 2,-0.4 1,-0.2 -4,-0.1 0.640 75.6 102.9 67.4 13.3 -18.2 -9.7 -1.1 77 77 A K S S- 0 0 59 -6,-0.8 2,-0.3 -26,-0.1 -2,-0.2 -0.988 70.7-127.6-131.3 138.8 -15.7 -9.5 1.8 78 78 A R - 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