==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-JUN-11 3ZR9 . COMPND 2 MOLECULE: BETA-LACTAMASE NDM-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR V.L.GREEN,A.VERMA,R.J.OWENS,S.E.V.PHILLIPS,S.B.CARR . 231 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9819.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 43 18.6 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 . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 2.2 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 . 13 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 18.2 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+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 2 0 0 0 0 2 0 0 1 0 0 0 0 0 0 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 . 3 1 1 1 2 0 0 0 0 1 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 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 40 A G 0 0 139 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-173.0 51.3 17.0 18.9 2 41 A P - 0 0 100 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.721 360.0-103.8-100.4 154.0 50.2 18.9 15.7 3 42 A G - 0 0 73 -2,-0.3 2,-0.4 1,-0.2 0, 0.0 0.125 46.5 -66.7 -77.3-166.5 47.0 21.0 16.5 4 43 A D - 0 0 68 9,-0.1 2,-0.4 1,-0.1 9,-0.2 -0.727 61.4-116.2 -85.5 132.0 43.4 20.3 15.5 5 44 A Q E -A 12 0A 64 7,-1.8 7,-2.4 -2,-0.4 2,-0.5 -0.529 19.7-150.3 -80.0 130.9 43.1 20.6 11.7 6 45 A R E +A 11 0A 180 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.815 19.9 173.8 -90.5 129.7 40.9 23.3 10.2 7 46 A F E > -A 10 0A 38 3,-2.2 3,-2.7 -2,-0.5 58,-0.1 -0.981 62.4 -48.1-141.4 118.3 39.5 22.4 6.8 8 47 A G T 3 S- 0 0 64 -2,-0.4 50,-0.0 1,-0.3 0, 0.0 -0.334 123.3 -22.8 48.2-122.8 37.0 24.8 5.3 9 48 A D T 3 S+ 0 0 101 -3,-0.1 16,-0.3 -2,-0.1 -1,-0.3 0.322 124.4 85.7 -91.9 4.1 34.5 25.6 8.1 10 49 A L E < -A 7 0A 1 -3,-2.7 -3,-2.2 14,-0.1 2,-0.4 -0.667 60.9-146.7-104.6 168.5 35.2 22.4 10.1 11 50 A V E -AB 6 23A 19 12,-2.0 12,-2.3 -5,-0.2 2,-0.5 -0.991 10.1-160.4-130.2 140.5 37.7 21.3 12.7 12 51 A F E -AB 5 22A 4 -7,-2.4 -7,-1.8 -2,-0.4 2,-0.5 -0.966 3.8-169.7-122.8 124.8 39.0 17.7 13.0 13 52 A R E - B 0 21A 90 8,-2.0 8,-3.1 -2,-0.5 2,-0.4 -0.970 20.7-133.7-112.5 125.5 40.6 16.4 16.2 14 53 A Q E + B 0 20A 103 -2,-0.5 6,-0.3 6,-0.2 -2,-0.0 -0.619 25.8 175.1 -78.8 132.3 42.3 13.1 16.0 15 54 A L E - 0 0 27 4,-2.5 5,-0.2 -2,-0.4 -1,-0.2 0.595 67.2 -4.2-109.2 -20.1 41.3 10.9 19.0 16 55 A A E > S- B 0 19A 24 3,-1.7 3,-1.4 146,-0.1 -1,-0.3 -0.936 89.9 -81.9-164.1 170.9 43.1 7.6 18.2 17 56 A P T 3 S+ 0 0 104 0, 0.0 3,-0.0 0, 0.0 -3,-0.0 0.788 130.8 22.3 -63.4 -20.5 45.2 6.4 15.2 18 57 A N T 3 S+ 0 0 80 23,-0.0 24,-2.6 1,-0.0 2,-0.4 0.116 113.7 79.8-127.5 19.2 42.1 5.5 13.1 19 58 A V E < +BC 16 41A 2 -3,-1.4 -4,-2.5 22,-0.2 -3,-1.7 -0.997 48.6 173.9-132.5 131.6 39.5 7.8 14.8 20 59 A W E -BC 14 40A 22 20,-2.3 20,-2.8 -2,-0.4 2,-0.5 -0.981 25.4-133.4-130.3 148.1 38.8 11.5 14.4 21 60 A Q E -BC 13 39A 10 -8,-3.1 -8,-2.0 -2,-0.4 2,-0.4 -0.862 18.7-151.0 -92.8 133.4 36.1 13.8 15.7 22 61 A H E -BC 12 38A 0 16,-1.9 16,-2.3 -2,-0.5 2,-0.4 -0.891 11.6-166.1-101.3 141.5 34.5 16.2 13.1 23 62 A T E +BC 11 37A 8 -12,-2.3 -12,-2.0 -2,-0.4 2,-0.3 -0.984 9.1 176.1-131.0 129.0 33.2 19.5 14.4 24 63 A S E - C 0 36A 0 12,-2.2 12,-2.6 -2,-0.4 2,-0.4 -0.901 17.5-137.0-128.2 163.7 30.9 21.8 12.5 25 64 A Y E - C 0 35A 92 -2,-0.3 2,-0.4 -16,-0.3 10,-0.2 -0.908 14.6-174.3-131.0 142.1 29.3 25.1 13.7 26 65 A L E - C 0 34A 39 8,-1.7 8,-3.0 -2,-0.4 2,-0.3 -0.995 26.7-125.3-132.7 134.6 26.0 26.8 13.4 27 66 A D E - C 0 33A 129 -2,-0.4 6,-0.2 6,-0.2 5,-0.1 -0.565 23.9-169.0 -70.0 127.8 25.1 30.3 14.6 28 67 A M E > - C 0 31A 71 4,-2.0 3,-1.4 3,-0.5 -2,-0.0 -0.977 30.9-110.8-120.0 116.8 22.2 30.3 17.0 29 68 A P T 3 S+ 0 0 127 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.106 101.0 22.0 -44.7 137.3 20.8 33.9 17.7 30 69 A G T 3 S+ 0 0 89 0, 0.0 2,-0.4 0, 0.0 -3,-0.0 -0.305 126.5 45.5 100.0 -49.0 21.5 35.0 21.3 31 70 A F E < S-C 28 0A 156 -3,-1.4 -3,-0.5 -2,-0.4 0, 0.0 -0.925 92.2-123.6-136.1 116.9 24.5 32.6 22.0 32 71 A G E - 0 0 57 -2,-0.4 -4,-2.0 -5,-0.1 2,-0.3 0.794 63.7 -5.6 -46.8-126.5 27.1 32.5 19.2 33 72 A A E -C 27 0A 64 -6,-0.2 2,-0.6 -8,-0.1 -6,-0.2 -0.528 61.6-151.1 -76.2 124.7 28.5 29.5 17.2 34 73 A V E -C 26 0A 37 -8,-3.0 -8,-1.7 -2,-0.3 2,-0.2 -0.905 10.9-141.9-102.5 116.5 27.2 26.1 18.4 35 74 A A E -C 25 0A 26 -2,-0.6 2,-0.4 176,-0.2 -10,-0.2 -0.573 14.2-168.3 -74.3 138.2 29.7 23.2 17.9 36 75 A S E -C 24 0A 1 -12,-2.6 -12,-2.2 -2,-0.2 2,-0.4 -0.999 9.1-155.9-124.3 132.7 28.3 19.8 16.8 37 76 A N E +C 23 0A 4 173,-2.4 2,-0.2 -2,-0.4 -14,-0.2 -0.862 19.7 160.3-111.0 138.9 30.6 16.7 16.9 38 77 A G E -C 22 0A 0 -16,-2.3 -16,-1.9 -2,-0.4 2,-0.3 -0.698 31.4-107.2-130.1-162.4 30.5 13.4 15.0 39 78 A L E -CD 21 50A 1 11,-2.2 11,-3.1 -18,-0.3 2,-0.4 -0.889 11.8-157.9-135.3 156.4 33.1 10.8 14.3 40 79 A I E -CD 20 49A 0 -20,-2.8 -20,-2.3 -2,-0.3 2,-0.4 -1.000 15.7-170.4-130.2 128.9 35.2 9.4 11.5 41 80 A V E -CD 19 48A 4 7,-2.8 7,-2.8 -2,-0.4 2,-0.5 -0.974 12.7-152.4-128.2 128.3 36.6 5.9 11.7 42 81 A R E - D 0 47A 75 -24,-2.6 2,-0.3 -2,-0.4 5,-0.2 -0.826 17.6-178.1 -96.8 126.6 39.1 4.3 9.3 43 82 A D E > - D 0 46A 54 3,-3.0 3,-1.3 -2,-0.5 2,-0.4 -0.917 55.6 -64.6-146.2 129.2 38.7 0.5 9.2 44 83 A G T 3 S- 0 0 69 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.329 121.7 -7.5 1.1 -77.8 41.1 -1.4 7.1 45 84 A G T 3 S+ 0 0 54 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.2 -0.070 126.3 55.0-111.3 18.6 40.4 -0.2 3.6 46 85 A R E < -D 43 0A 49 -3,-1.3 -3,-3.0 26,-0.2 2,-0.4 -0.963 69.6-125.5-143.4 168.5 37.2 2.0 4.1 47 86 A V E -De 42 74A 0 26,-2.4 28,-2.2 -2,-0.3 29,-0.9 -0.905 16.0-158.9-115.3 140.7 36.0 4.9 6.2 48 87 A L E -De 41 76A 0 -7,-2.8 -7,-2.8 -2,-0.4 2,-0.4 -0.975 9.6-153.1-115.1 141.1 32.8 4.9 8.4 49 88 A V E -De 40 77A 2 27,-2.1 29,-2.6 -2,-0.4 2,-0.5 -0.926 5.1-158.4-119.4 140.1 31.1 8.2 9.4 50 89 A V E -De 39 78A 0 -11,-3.1 -11,-2.2 -2,-0.4 29,-0.2 -0.973 65.2 -9.2-119.8 116.4 29.0 8.8 12.5 51 90 A D S S- 0 0 0 27,-3.0 -1,-0.2 -2,-0.5 36,-0.2 0.497 71.3-111.5 74.9 144.0 26.7 11.8 12.2 52 91 A T - 0 0 0 34,-2.3 36,-0.1 1,-0.2 2,-0.1 -0.405 35.5-102.3 -84.2-179.6 26.4 14.5 9.5 53 92 A A - 0 0 0 2,-0.3 36,-0.7 -2,-0.1 35,-0.3 -0.302 46.1 -88.7 -86.1-177.9 27.3 18.1 10.1 54 93 A W S S+ 0 0 15 34,-0.2 2,-0.3 -18,-0.1 32,-0.1 0.798 108.3 28.7 -61.0 -36.9 24.5 20.7 10.6 55 94 A T S > S- 0 0 42 1,-0.1 4,-2.0 30,-0.1 -2,-0.3 -0.882 78.0-116.2-128.3 159.1 24.3 21.3 6.8 56 95 A D H > S+ 0 0 58 32,-0.4 4,-3.1 -2,-0.3 5,-0.2 0.915 116.0 52.0 -51.8 -49.2 24.8 19.6 3.5 57 96 A D H > S+ 0 0 105 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.938 111.1 46.7 -63.4 -38.8 27.6 21.9 2.5 58 97 A Q H > S+ 0 0 19 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.877 112.2 51.2 -66.6 -38.4 29.4 21.3 5.8 59 98 A T H X S+ 0 0 2 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.896 105.4 54.6 -66.1 -41.9 28.9 17.6 5.3 60 99 A A H X S+ 0 0 35 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.878 105.4 55.7 -57.3 -33.3 30.3 17.8 1.8 61 100 A Q H X S+ 0 0 21 -4,-1.8 4,-2.6 -5,-0.2 -2,-0.2 0.884 102.1 54.8 -67.5 -34.9 33.3 19.4 3.4 62 101 A I H X S+ 0 0 2 -4,-1.5 4,-2.8 1,-0.2 5,-0.2 0.959 108.4 49.3 -59.6 -48.0 33.7 16.3 5.7 63 102 A L H X S+ 0 0 24 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.897 110.7 50.2 -60.6 -38.1 33.8 14.1 2.6 64 103 A N H X S+ 0 0 96 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.889 109.1 50.7 -65.8 -41.8 36.4 16.4 1.0 65 104 A W H X S+ 0 0 4 -4,-2.6 4,-2.9 1,-0.2 5,-0.4 0.924 111.2 49.8 -60.4 -44.7 38.6 16.3 4.2 66 105 A I H X>S+ 0 0 3 -4,-2.8 5,-2.7 2,-0.2 4,-2.2 0.908 110.1 50.2 -57.7 -46.3 38.3 12.4 4.1 67 106 A K H <5S+ 0 0 135 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.913 117.7 39.9 -61.8 -38.1 39.3 12.3 0.5 68 107 A Q H <5S+ 0 0 117 -4,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 0.888 126.3 30.8 -77.8 -42.8 42.3 14.5 1.1 69 108 A E H <5S+ 0 0 87 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.824 137.1 15.6 -94.2 -25.8 43.6 13.2 4.4 70 109 A I T <5S- 0 0 18 -4,-2.2 -3,-0.2 -5,-0.4 -4,-0.1 0.766 74.7-158.5-118.1 -44.4 42.6 9.5 4.3 71 110 A N < + 0 0 97 -5,-2.7 -4,-0.2 1,-0.2 -3,-0.1 0.913 47.2 121.3 61.7 51.2 41.7 8.6 0.6 72 111 A L S S- 0 0 52 -6,-0.2 -1,-0.2 0, 0.0 -26,-0.2 -0.975 70.7 -94.9-136.9 142.7 39.6 5.5 1.2 73 112 A P - 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0 0 10 -5,-2.5 2,-0.3 -6,-0.2 -1,-0.3 -0.722 46.8-124.2 -90.4 129.1 27.2 6.8 0.6 99 138 A A E -f 76 0A 28 -24,-0.6 -22,-2.0 -2,-0.5 2,-0.3 -0.512 32.0-155.7 -67.9 125.5 24.9 4.2 2.1 100 139 A T E -f 77 0A 0 -2,-0.3 20,-1.4 -24,-0.2 2,-0.4 -0.823 11.9-171.0-114.3 147.3 23.2 5.7 5.2 101 140 A Y E +fg 78 120A 20 -24,-2.1 -22,-2.2 -2,-0.3 2,-0.3 -0.990 10.8 160.6-134.0 141.5 21.7 4.1 8.3 102 141 A A E -fg 79 121A 0 18,-1.7 20,-2.9 -2,-0.4 -22,-0.1 -0.971 52.1 -74.5-148.2 159.8 19.6 5.3 11.2 103 142 A N E >> - g 0 122A 14 -24,-0.5 4,-1.9 -2,-0.3 3,-0.7 -0.291 47.0-120.0 -41.8 130.6 17.3 3.8 13.9 104 143 A A H 3> S+ 0 0 22 18,-2.9 4,-2.0 1,-0.2 5,-0.2 0.884 117.3 55.7 -40.8 -45.2 14.1 2.8 12.1 105 144 A L H 3> S+ 0 0 50 17,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.855 103.2 54.2 -64.0 -34.0 12.4 5.2 14.6 106 145 A S H <> S+ 0 0 0 -3,-0.7 4,-1.5 47,-0.2 -1,-0.2 0.881 108.7 49.3 -63.5 -40.1 14.7 8.1 13.4 107 146 A N H < S+ 0 0 20 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.883 112.0 47.7 -68.4 -34.5 13.6 7.4 9.8 108 147 A Q H < S+ 0 0 132 -4,-2.0 4,-0.4 1,-0.2 -2,-0.2 0.894 116.8 43.9 -71.1 -39.5 9.9 7.5 10.9 109 148 A L H X S+ 0 0 23 -4,-2.5 4,-1.8 1,-0.2 3,-0.2 0.672 91.1 89.4 -72.5 -24.0 10.5 10.7 12.8 110 149 A A T <>S+ 0 0 0 -4,-1.5 5,-3.4 1,-0.2 4,-0.3 0.873 83.6 50.4 -50.6 -46.5 12.6 12.5 10.1 111 150 A P T >45S+ 0 0 96 0, 0.0 3,-1.7 0, 0.0 -1,-0.2 0.941 112.2 45.9 -60.8 -46.5 9.8 14.1 8.1 112 151 A Q T 345S+ 0 0 144 -4,-0.4 -2,-0.2 1,-0.3 -3,-0.1 0.817 113.6 51.6 -68.3 -23.7 8.2 15.8 11.2 113 152 A E T 3<5S- 0 0 45 -4,-1.8 -1,-0.3 2,-0.1 -29,-0.2 0.419 118.2-114.7 -88.1 5.1 11.7 16.9 12.3 114 153 A G T < 5S+ 0 0 66 -3,-1.7 2,-0.3 -4,-0.3 -2,-0.1 0.743 74.1 131.6 67.1 23.2 12.3 18.4 8.8 115 154 A M < - 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