==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-APR-12 3VQZ . COMPND 2 MOLECULE: METALLO-BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR J.WACHINO,Y.YAMAGUCHI,S.MORI,Y.ARAKAWA,K.SHIBAYAMA . 257 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11017.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 12.8 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 . 17 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 24.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 1 0 1 0 1 0 1 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 3 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 0 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 3 A R 0 0 162 0, 0.0 2,-0.1 0, 0.0 20,-0.0 0.000 360.0 360.0 360.0 56.5 -21.4 -16.5 4.6 2 4 A D > - 0 0 106 1,-0.1 3,-1.6 4,-0.1 21,-0.8 -0.338 360.0-102.5 -72.7 157.3 -24.0 -15.1 7.0 3 5 A W T 3 S+ 0 0 109 1,-0.3 39,-0.5 20,-0.2 21,-0.3 0.719 121.9 35.3 -56.3 -24.9 -24.6 -11.3 7.1 4 6 A S T 3 S+ 0 0 29 37,-0.1 -1,-0.3 17,-0.1 44,-0.1 0.285 88.6 129.8-111.8 7.3 -22.6 -11.0 10.4 5 7 A S < - 0 0 26 -3,-1.6 17,-2.1 1,-0.1 18,-0.2 -0.356 64.1-101.9 -76.4 142.8 -19.9 -13.7 9.8 6 8 A P - 0 0 110 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.233 40.1-176.8 -56.5 147.5 -16.1 -13.0 10.2 7 9 A Q - 0 0 26 13,-0.2 16,-0.0 12,-0.1 45,-0.0 -0.925 30.3-120.2-152.1 119.0 -14.2 -12.4 7.0 8 10 A Q - 0 0 154 -2,-0.3 12,-0.1 1,-0.1 10,-0.1 -0.483 41.1-124.4 -60.7 121.6 -10.4 -11.8 6.7 9 11 A P + 0 0 15 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.123 33.7 178.7 -70.8 168.9 -10.1 -8.4 5.1 10 12 A F E -A 18 0A 19 8,-1.6 8,-3.0 0, 0.0 2,-0.4 -0.985 33.8 -94.9-165.6 153.8 -8.1 -7.8 1.8 11 13 A T E -A 17 0A 42 -2,-0.3 6,-0.3 6,-0.3 3,-0.1 -0.620 26.9-175.1 -76.2 131.2 -7.2 -5.1 -0.7 12 14 A I E S- 0 0 0 4,-2.9 2,-0.3 -2,-0.4 221,-0.3 0.889 71.8 -19.1 -86.2 -53.8 -9.4 -4.9 -3.7 13 15 A Y E > S-A 16 0A 12 3,-2.0 3,-2.5 220,-0.1 -1,-0.2 -0.850 103.8 -49.6-162.2 119.9 -7.5 -2.3 -5.6 14 16 A G T 3 S- 0 0 22 1,-0.3 146,-0.1 -2,-0.3 144,-0.1 -0.363 129.7 -6.0 58.5-114.4 -4.8 0.2 -4.6 15 17 A N T 3 S+ 0 0 39 -2,-0.2 15,-2.3 144,-0.1 2,-0.6 0.167 112.0 104.2 -97.0 15.3 -6.3 2.0 -1.6 16 18 A T E < +AB 13 29A 0 -3,-2.5 -4,-2.9 13,-0.2 -3,-2.0 -0.899 51.1 179.5 -98.1 115.3 -9.7 0.3 -1.9 17 19 A H E -AB 11 28A 14 11,-2.4 11,-2.9 -2,-0.6 2,-0.6 -0.947 28.9-130.9-122.0 138.7 -10.0 -2.4 0.8 18 20 A Y E +AB 10 27A 0 -8,-3.0 -8,-1.6 -2,-0.4 9,-0.2 -0.765 35.2 158.7 -84.8 119.8 -12.7 -4.9 1.6 19 21 A V + 0 0 0 7,-2.8 33,-0.3 -2,-0.6 8,-0.2 0.223 38.3 110.9-124.4 11.1 -13.4 -4.8 5.4 20 22 A G - 0 0 0 6,-1.3 5,-0.2 1,-0.2 -13,-0.2 0.173 69.8 -87.4 -75.5-167.8 -17.0 -6.2 5.4 21 23 A T - 0 0 0 3,-2.0 -1,-0.2 -18,-0.2 5,-0.1 -0.308 48.0 -90.7 -91.4 179.4 -18.5 -9.5 6.7 22 24 A G S S+ 0 0 0 -17,-2.1 -19,-0.2 -20,-0.3 197,-0.1 0.752 126.5 26.7 -62.8 -23.8 -18.7 -12.8 4.8 23 25 A G S S+ 0 0 3 -21,-0.8 2,-0.4 -18,-0.2 191,-0.2 0.615 117.9 53.1-116.2 -17.3 -22.2 -11.7 3.5 24 26 A I S S- 0 0 0 -22,-0.3 -3,-2.0 -21,-0.3 -1,-0.2 -0.989 76.0-126.1-127.6 129.0 -22.3 -7.9 3.4 25 27 A S + 0 0 0 186,-2.5 2,-0.3 -2,-0.4 16,-0.3 -0.461 28.8 169.4 -70.8 137.6 -19.8 -5.5 1.7 26 28 A A - 0 0 0 -2,-0.2 -7,-2.8 -5,-0.1 -6,-1.3 -0.959 15.8-159.5-141.6 138.3 -18.0 -2.8 3.6 27 29 A V E -BC 18 38A 0 11,-1.6 11,-2.8 -2,-0.3 2,-0.6 -0.970 10.1-153.6-125.9 132.0 -15.1 -0.9 2.0 28 30 A L E -BC 17 37A 0 -11,-2.9 -11,-2.4 -2,-0.4 2,-0.7 -0.926 7.2-163.2-102.3 120.0 -12.3 1.2 3.5 29 31 A L E -BC 16 36A 3 7,-3.4 7,-2.5 -2,-0.6 -13,-0.2 -0.920 23.4-159.0-102.5 110.1 -10.9 3.8 1.1 30 32 A S + 0 0 12 -15,-2.3 5,-0.2 -2,-0.7 -15,-0.1 -0.546 23.8 161.4-100.7 154.6 -7.6 4.8 2.7 31 33 A S > - 0 0 10 -2,-0.2 3,-1.9 106,-0.0 104,-0.0 -0.965 51.5-109.7-156.2 159.7 -5.2 7.7 2.6 32 34 A P T 3 S+ 0 0 130 0, 0.0 3,-0.1 0, 0.0 103,-0.1 0.689 121.7 55.9 -64.6 -11.0 -2.4 9.1 4.7 33 35 A Q T 3 S- 0 0 135 1,-0.4 2,-0.2 101,-0.2 102,-0.1 0.467 126.8 -71.6 -93.6 -4.8 -4.9 11.9 5.4 34 36 A G < - 0 0 2 -3,-1.9 -1,-0.4 100,-0.1 2,-0.3 -0.645 52.3 -90.9 127.1 169.7 -7.7 9.6 6.8 35 37 A H E - d 0 63A 9 27,-2.9 29,-2.3 -2,-0.2 30,-1.1 -0.801 11.2-141.1-127.3 154.5 -10.2 7.1 5.5 36 38 A I E -Cd 29 65A 1 -7,-2.5 -7,-3.4 -2,-0.3 2,-0.5 -0.976 17.5-156.6-113.4 126.1 -13.7 6.7 4.2 37 39 A L E -Cd 28 66A 0 28,-2.8 30,-3.2 -2,-0.5 2,-0.7 -0.882 4.8-150.9 -99.8 133.6 -15.7 3.7 5.2 38 40 A V E -Cd 27 67A 1 -11,-2.8 -11,-1.6 -2,-0.5 30,-0.2 -0.921 62.2 -19.0-107.6 113.0 -18.6 2.6 3.0 39 41 A D - 0 0 0 28,-3.2 37,-0.2 -2,-0.7 28,-0.1 0.269 54.0-129.3 76.9 160.5 -21.5 0.9 5.0 40 42 A G - 0 0 0 35,-2.9 9,-0.2 1,-0.3 36,-0.2 0.413 31.9-143.5-121.2 0.5 -21.4 -0.7 8.5 41 43 A T - 0 0 0 34,-1.2 37,-2.6 -16,-0.3 38,-0.4 -0.373 55.4 -22.4 57.9-145.8 -23.0 -4.2 7.8 42 44 A T > - 0 0 16 -39,-0.5 4,-1.3 35,-0.3 32,-0.1 -0.316 67.3-102.3 -85.4 172.6 -25.3 -5.5 10.6 43 45 A E T >4 S+ 0 0 119 1,-0.2 3,-0.6 2,-0.2 4,-0.4 0.939 129.2 42.5 -56.5 -47.8 -25.3 -4.5 14.3 44 46 A K T >4 S+ 0 0 168 1,-0.2 3,-0.9 2,-0.2 4,-0.5 0.851 110.5 59.2 -66.1 -32.6 -23.4 -7.8 15.1 45 47 A G T 3> S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 3,-0.4 0.673 82.8 80.1 -73.5 -20.4 -21.2 -7.2 12.0 46 48 A A H S+ 0 0 132 -3,-0.9 4,-2.1 -4,-0.4 -1,-0.2 0.843 108.5 48.3 -63.7 -36.4 -17.5 -5.8 15.5 48 50 A V H > S+ 0 0 19 -4,-0.5 4,-3.0 -3,-0.4 -2,-0.2 0.937 111.7 48.9 -66.9 -47.9 -16.2 -7.6 12.4 49 51 A V H X S+ 0 0 0 -4,-2.6 4,-2.4 -9,-0.2 -2,-0.2 0.926 112.9 48.0 -58.3 -45.8 -15.8 -4.3 10.5 50 52 A A H X S+ 0 0 3 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.936 113.8 46.1 -60.3 -49.8 -13.9 -2.8 13.4 51 53 A A H X S+ 0 0 53 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.914 112.8 52.1 -56.7 -44.0 -11.6 -5.8 13.7 52 54 A N H X S+ 0 0 13 -4,-3.0 4,-1.6 -33,-0.3 -2,-0.2 0.869 105.3 52.2 -65.8 -40.8 -11.1 -5.8 9.9 53 55 A I H <>S+ 0 0 0 -4,-2.4 5,-1.9 2,-0.2 -1,-0.2 0.926 114.2 45.3 -59.5 -44.0 -10.0 -2.1 9.7 54 56 A R H ><5S+ 0 0 154 -4,-1.7 3,-1.6 1,-0.2 -2,-0.2 0.888 108.6 55.4 -67.9 -41.2 -7.5 -2.8 12.4 55 57 A A H 3<5S+ 0 0 73 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.777 102.2 57.8 -61.4 -28.8 -6.3 -6.0 10.8 56 58 A M T 3<5S- 0 0 50 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.553 126.7-105.0 -75.9 -6.9 -5.6 -4.1 7.6 57 59 A G T < 5S+ 0 0 64 -3,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.738 78.7 125.2 90.9 27.4 -3.3 -1.9 9.8 58 60 A F < - 0 0 48 -5,-1.9 2,-0.4 -28,-0.0 -1,-0.3 -0.750 57.1-119.9-114.9 163.4 -5.4 1.2 10.1 59 61 A K > - 0 0 136 -2,-0.3 3,-1.5 1,-0.1 4,-0.2 -0.858 12.8-138.1-104.5 136.5 -6.7 3.2 13.1 60 62 A L G > S+ 0 0 19 -2,-0.4 3,-1.9 1,-0.3 -1,-0.1 0.869 102.8 61.5 -61.6 -35.8 -10.4 3.6 13.7 61 63 A S G 3 S+ 0 0 64 1,-0.3 -1,-0.3 26,-0.1 25,-0.1 0.661 94.2 65.6 -67.8 -13.5 -10.0 7.3 14.7 62 64 A D G < S+ 0 0 57 -3,-1.5 -27,-2.9 -28,-0.1 2,-0.7 0.490 75.6 97.9 -84.3 -5.9 -8.7 8.0 11.2 63 65 A V E < +d 35 0A 1 -3,-1.9 -27,-0.2 -29,-0.2 3,-0.1 -0.786 46.2 170.4 -82.0 112.7 -12.1 7.1 9.6 64 66 A K E + 0 0 93 -29,-2.3 25,-2.4 -2,-0.7 2,-0.4 0.655 59.6 36.4-100.2 -22.0 -13.6 10.6 9.0 65 67 A Y E -de 36 89A 51 -30,-1.1 -28,-2.8 23,-0.3 2,-0.5 -0.994 55.3-163.6-135.0 139.5 -16.6 9.6 6.9 66 68 A I E -de 37 90A 0 23,-2.8 25,-2.7 -2,-0.4 2,-0.4 -0.987 18.1-157.4-116.9 119.1 -19.0 6.7 6.8 67 69 A L E -de 38 91A 0 -30,-3.2 -28,-3.2 -2,-0.5 2,-0.5 -0.786 2.6-151.6 -98.7 138.9 -21.0 6.5 3.6 68 70 A S - 0 0 1 23,-2.4 25,-0.4 -2,-0.4 84,-0.1 -0.943 13.3-169.9-113.3 126.2 -24.4 4.6 3.5 69 71 A T S S- 0 0 0 -2,-0.5 83,-2.2 1,-0.3 2,-0.3 0.984 77.0 -18.1 -69.9 -67.7 -25.7 3.0 0.3 70 72 A H - 0 0 0 81,-0.2 2,-1.4 2,-0.1 -1,-0.3 -0.985 65.6-111.9-144.9 155.8 -29.2 2.3 1.7 71 73 A S + 0 0 1 -2,-0.3 2,-0.3 -3,-0.1 80,-0.0 -0.437 63.7 126.6 -92.9 61.1 -30.7 2.1 5.1 72 74 A H S >> S- 0 0 7 -2,-1.4 4,-2.5 33,-0.0 3,-1.6 -0.838 70.7-109.3-106.4 156.8 -31.7 -1.5 5.7 73 75 A E H 3> S+ 0 0 74 42,-0.4 4,-1.3 -2,-0.3 -30,-0.2 0.732 113.2 59.8 -59.0 -29.5 -30.5 -3.4 8.8 74 76 A D H 34 S+ 0 0 6 1,-0.2 -1,-0.3 2,-0.2 -3,-0.1 0.739 120.1 24.6 -75.9 -21.8 -27.9 -5.6 6.9 75 77 A H H <4 S+ 0 0 0 -3,-1.6 -35,-2.9 -5,-0.2 -34,-1.2 0.670 135.9 30.3-107.8 -28.7 -25.9 -2.6 5.6 76 78 A A H >X S+ 0 0 2 -4,-2.5 3,-1.4 -36,-0.2 4,-0.6 0.514 91.5 91.9-112.5 -12.1 -26.7 0.1 8.1 77 79 A G T 3< S+ 0 0 3 -4,-1.3 4,-0.3 -5,-0.5 -35,-0.3 0.827 94.5 42.1 -55.6 -35.4 -27.2 -1.9 11.2 78 80 A G T 3> S+ 0 0 0 -37,-2.6 4,-2.2 -5,-0.2 -1,-0.3 0.482 89.3 90.3 -91.8 -4.7 -23.6 -1.5 12.2 79 81 A I H <> S+ 0 0 2 -3,-1.4 4,-3.1 -38,-0.4 5,-0.2 0.878 82.1 55.9 -62.4 -40.8 -23.2 2.2 11.3 80 82 A S H X S+ 0 0 10 -4,-0.6 4,-2.3 38,-0.4 -1,-0.2 0.958 111.5 43.6 -57.0 -51.5 -24.1 3.5 14.7 81 83 A A H > S+ 0 0 26 -4,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.914 115.1 49.1 -58.9 -43.6 -21.4 1.5 16.4 82 84 A M H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 6,-0.4 0.889 109.3 52.9 -64.8 -37.1 -18.9 2.3 13.7 83 85 A Q H X S+ 0 0 12 -4,-3.1 4,-2.8 1,-0.2 5,-0.4 0.912 110.9 47.2 -64.6 -42.5 -19.8 6.0 14.1 84 86 A K H < S+ 0 0 145 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.899 113.2 47.8 -62.8 -43.2 -19.2 5.8 17.8 85 87 A L H < S+ 0 0 80 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.801 125.4 28.5 -70.0 -28.7 -15.8 4.0 17.4 86 88 A T H < S- 0 0 14 -4,-1.9 -2,-0.2 -5,-0.2 -3,-0.2 0.779 89.0-132.8-102.4 -33.0 -14.6 6.4 14.7 87 89 A G < + 0 0 39 -4,-2.8 -3,-0.1 -5,-0.3 -4,-0.1 0.622 55.0 158.1 77.8 17.2 -16.2 9.8 15.5 88 90 A A - 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