==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-MAY-12 4EXY . COMPND 2 MOLECULE: BETA-LACTAMASE NDM-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR N.C.J.STRYNADKA,D.T.KING . 470 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18908.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 315 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 17.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 33 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 95 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 2 0 2 0 0 0 2 2 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 6 3 1 3 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 2 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 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 42 A G 0 0 91 0, 0.0 11,-0.6 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 -2.9 -19.8 2.5 7.1 2 43 A D E -A 11 0A 90 9,-0.2 2,-0.4 7,-0.1 9,-0.2 -0.566 360.0-165.3 -77.2 148.2 -23.3 3.3 8.3 3 44 A Q E -A 10 0A 132 7,-2.4 7,-2.7 -2,-0.2 2,-0.4 -0.993 12.7-138.8-134.2 130.6 -23.7 5.1 11.6 4 45 A R E +A 9 0A 203 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.685 20.3 177.7 -91.8 133.7 -27.0 5.4 13.5 5 46 A F E > -A 8 0A 47 3,-2.6 3,-2.5 -2,-0.4 58,-0.1 -0.945 67.9 -47.8-134.5 112.0 -27.9 8.8 15.1 6 47 A G T 3 S- 0 0 54 -2,-0.4 -1,-0.0 1,-0.3 0, 0.0 -0.396 122.0 -27.5 55.6-126.2 -31.3 8.7 16.9 7 48 A D T 3 S+ 0 0 103 -3,-0.1 -1,-0.3 -2,-0.1 16,-0.3 0.315 125.6 88.8-102.1 11.6 -33.6 7.0 14.4 8 49 A L E < -A 5 0A 1 -3,-2.5 -3,-2.6 14,-0.1 2,-0.4 -0.620 63.8-145.4-101.3 163.4 -31.6 8.2 11.4 9 50 A V E -AB 4 21A 15 12,-2.2 12,-2.1 -5,-0.2 2,-0.4 -0.993 11.7-167.6-126.9 139.4 -28.6 6.6 9.6 10 51 A F E -AB 3 20A 4 -7,-2.7 -7,-2.4 -2,-0.4 2,-0.4 -0.968 3.4-174.5-123.8 140.1 -25.7 8.5 8.1 11 52 A R E -AB 2 19A 72 8,-2.1 8,-3.1 -2,-0.4 2,-0.4 -0.989 23.9-129.1-136.5 126.5 -23.1 7.2 5.8 12 53 A Q E + B 0 18A 108 -11,-0.6 6,-0.3 -2,-0.4 -2,-0.0 -0.593 26.7 174.1 -78.4 130.8 -20.0 9.1 4.5 13 54 A L E - 0 0 26 4,-2.9 5,-0.2 1,-0.4 -1,-0.2 0.667 68.0 -5.8-106.5 -29.6 -19.7 8.9 0.7 14 55 A A E > S- B 0 17A 21 3,-1.8 3,-1.4 146,-0.1 -1,-0.4 -0.938 88.7 -82.2-157.4 171.8 -16.7 11.3 0.2 15 56 A P T 3 S+ 0 0 103 0, 0.0 3,-0.0 0, 0.0 -3,-0.0 0.831 132.4 24.4 -55.6 -31.5 -14.7 13.7 2.4 16 57 A N T 3 S+ 0 0 39 23,-0.0 24,-2.8 1,-0.0 2,-0.4 0.133 112.8 77.2-120.0 18.4 -17.4 16.3 2.0 17 58 A V E < +BC 14 39A 0 -3,-1.4 -4,-2.9 22,-0.2 -3,-1.8 -0.997 47.4 175.5-133.2 134.9 -20.5 14.2 1.2 18 59 A W E -BC 12 38A 28 20,-2.5 20,-2.6 -2,-0.4 2,-0.5 -0.980 24.7-133.9-130.1 147.6 -22.8 12.1 3.5 19 60 A Q E -BC 11 37A 6 -8,-3.1 -8,-2.1 -2,-0.4 2,-0.4 -0.850 19.2-153.7 -96.5 132.1 -26.0 10.2 2.7 20 61 A H E -BC 10 36A 1 16,-1.9 16,-2.5 -2,-0.5 2,-0.4 -0.846 9.6-166.1-101.3 139.8 -28.8 10.7 5.3 21 62 A T E +BC 9 35A 9 -12,-2.1 -12,-2.2 -2,-0.4 2,-0.3 -0.998 8.0 178.0-129.9 132.3 -31.5 8.0 5.7 22 63 A S E - C 0 34A 0 12,-2.2 12,-2.2 -2,-0.4 2,-0.4 -0.884 18.0-136.6-129.6 158.4 -34.8 8.2 7.5 23 64 A Y E - C 0 33A 79 -2,-0.3 2,-0.3 -16,-0.3 10,-0.2 -0.958 19.5-115.0-124.9 137.6 -37.6 5.7 7.9 24 65 A L - 0 0 20 8,-2.1 2,-0.5 -2,-0.4 8,-0.4 -0.516 25.7-168.0 -71.5 135.4 -41.3 6.1 7.6 25 66 A D + 0 0 144 -2,-0.3 6,-0.1 6,-0.1 -1,-0.1 -0.785 30.2 138.9-124.3 84.1 -43.1 5.5 11.0 26 67 A M > - 0 0 105 -2,-0.5 3,-2.2 3,-0.3 -2,-0.0 -0.997 60.3-113.1-135.8 131.2 -46.8 5.2 10.2 27 68 A P T 3 S+ 0 0 136 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.488 111.0 34.3 -44.6 -22.0 -49.2 2.6 11.9 28 69 A G T 3 S+ 0 0 70 2,-0.1 2,-0.3 0, 0.0 -3,-0.0 0.085 105.8 79.1-120.9 27.0 -50.0 0.5 8.8 29 70 A F S < S- 0 0 145 -3,-2.2 -3,-0.3 1,-0.1 0, 0.0 -0.939 74.0-116.4-129.7 148.9 -46.6 0.6 6.9 30 71 A G - 0 0 55 -2,-0.3 2,-1.6 1,-0.1 -4,-0.2 -0.104 54.3 -78.9 -70.3 176.5 -43.2 -1.2 7.1 31 72 A A - 0 0 81 -6,-0.1 2,-0.4 -8,-0.1 -6,-0.1 -0.569 57.1-167.3 -87.6 86.3 -40.1 0.8 7.9 32 73 A V - 0 0 62 -2,-1.6 -8,-2.1 -8,-0.4 2,-0.2 -0.567 9.6-140.7 -85.6 122.7 -39.5 2.3 4.5 33 74 A A E -C 23 0A 35 -2,-0.4 2,-0.4 -10,-0.2 -10,-0.2 -0.577 17.3-174.0 -79.1 144.5 -36.0 3.9 4.0 34 75 A S E -C 22 0A 2 -12,-2.2 -12,-2.2 -2,-0.2 2,-0.4 -0.994 10.2-152.4-138.8 131.2 -35.4 7.2 2.1 35 76 A N E +C 21 0A 9 173,-1.6 -14,-0.2 -2,-0.4 2,-0.2 -0.859 19.0 163.4-105.1 143.6 -32.0 8.6 1.3 36 77 A G E -C 20 0A 0 -16,-2.5 -16,-1.9 -2,-0.4 2,-0.3 -0.741 30.3-107.6-134.4-169.4 -30.9 12.2 0.7 37 78 A L E -CD 19 48A 0 11,-2.1 11,-2.9 -18,-0.3 2,-0.4 -0.893 11.2-158.6-130.4 154.7 -27.5 14.0 0.8 38 79 A I E -CD 18 47A 0 -20,-2.6 -20,-2.5 -2,-0.3 2,-0.5 -0.999 17.7-170.0-126.5 127.0 -25.5 16.4 2.9 39 80 A V E -CD 17 46A 0 7,-3.0 7,-3.0 -2,-0.4 2,-0.7 -0.979 15.9-148.0-125.4 125.0 -22.7 18.3 1.2 40 81 A R E - D 0 45A 82 -24,-2.8 2,-0.7 -2,-0.5 5,-0.2 -0.841 14.0-171.6 -90.0 117.4 -20.1 20.4 2.9 41 82 A D E > - D 0 44A 48 3,-2.8 2,-1.1 -2,-0.7 3,-0.6 -0.747 56.7 -76.8-110.4 73.9 -19.1 23.2 0.5 42 83 A G T 3 S+ 0 0 66 -2,-0.7 -2,-0.0 1,-0.2 3,-0.0 -0.545 119.0 2.7 76.8 -94.4 -16.2 24.8 2.2 43 84 A G T 3 S+ 0 0 53 -2,-1.1 2,-0.3 -3,-0.0 -1,-0.2 0.091 129.0 51.3-114.5 18.8 -17.7 26.9 5.1 44 85 A R E < S-D 41 0A 57 -3,-0.6 -3,-2.8 26,-0.1 2,-0.4 -0.967 71.5-126.7-150.0 165.6 -21.4 26.0 4.6 45 86 A V E -De 40 72A 0 26,-2.6 28,-2.1 -2,-0.3 29,-0.9 -0.889 13.8-160.7-119.7 142.2 -23.5 22.9 4.2 46 87 A L E -De 39 74A 0 -7,-3.0 -7,-3.0 -2,-0.4 2,-0.4 -0.965 9.7-153.6-119.9 139.8 -26.0 22.1 1.5 47 88 A V E -De 38 75A 3 27,-2.1 29,-2.4 -2,-0.4 2,-0.5 -0.927 5.6-157.7-118.9 139.0 -28.8 19.6 1.9 48 89 A V E -De 37 76A 0 -11,-2.9 -11,-2.1 -2,-0.4 29,-0.2 -0.983 67.3 -7.7-115.4 118.9 -30.6 17.5 -0.8 49 90 A D S S- 0 0 0 27,-2.5 -1,-0.2 -2,-0.5 36,-0.2 0.556 70.2-115.5 74.4 141.4 -34.0 16.3 0.3 50 91 A T - 0 0 2 34,-2.5 36,-0.1 1,-0.2 2,-0.1 -0.310 34.8-102.6 -77.6-171.0 -35.7 16.4 3.6 51 92 A A - 0 0 0 2,-0.4 36,-0.5 -2,-0.1 35,-0.3 -0.371 46.2 -85.9 -95.8-170.8 -36.6 13.4 5.7 52 93 A W S S+ 0 0 26 34,-0.2 2,-0.3 -2,-0.1 32,-0.1 0.780 108.1 25.3 -69.0 -28.2 -40.2 12.0 5.9 53 94 A T S > S- 0 0 48 30,-0.1 4,-2.2 1,-0.1 -2,-0.4 -0.887 79.0-112.8-137.2 162.4 -41.2 14.3 8.8 54 95 A D H > S+ 0 0 64 32,-0.4 4,-2.8 -2,-0.3 5,-0.2 0.917 117.4 52.7 -60.4 -44.4 -40.3 17.6 10.3 55 96 A D H > S+ 0 0 108 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.900 110.1 47.4 -63.2 -40.5 -39.0 15.9 13.4 56 97 A Q H > S+ 0 0 17 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.907 112.0 51.5 -64.2 -34.6 -36.7 13.6 11.4 57 98 A T H X S+ 0 0 3 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.909 106.4 52.6 -70.9 -39.3 -35.5 16.6 9.4 58 99 A A H X S+ 0 0 35 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.869 106.5 54.5 -59.7 -36.8 -34.7 18.5 12.6 59 100 A Q H X S+ 0 0 27 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.887 105.3 53.1 -66.7 -35.8 -32.6 15.5 13.7 60 101 A I H X S+ 0 0 3 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.932 109.9 48.2 -57.5 -49.1 -30.7 15.8 10.3 61 102 A L H X S+ 0 0 28 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.879 109.8 52.5 -61.7 -36.8 -30.0 19.4 11.2 62 103 A N H X S+ 0 0 94 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.898 108.5 49.9 -64.8 -41.2 -28.9 18.3 14.7 63 104 A W H X S+ 0 0 11 -4,-2.3 4,-3.2 2,-0.2 5,-0.4 0.944 111.4 49.6 -62.7 -42.1 -26.4 15.8 13.2 64 105 A I H X>S+ 0 0 2 -4,-2.6 5,-3.0 1,-0.2 4,-2.5 0.931 110.1 49.8 -61.7 -45.8 -25.0 18.5 11.0 65 106 A K H <5S+ 0 0 126 -4,-2.6 -1,-0.2 3,-0.2 -2,-0.2 0.895 118.9 39.0 -61.2 -42.1 -24.6 20.9 13.9 66 107 A Q H <5S+ 0 0 122 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.916 126.1 32.0 -72.5 -46.0 -22.8 18.3 16.0 67 108 A E H <5S+ 0 0 103 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.762 138.9 13.4 -92.7 -25.3 -20.7 16.6 13.3 68 109 A I T <5S- 0 0 26 -4,-2.5 -3,-0.2 -5,-0.4 -4,-0.1 0.686 75.6-160.1-115.6 -46.4 -19.9 19.5 10.9 69 110 A N < + 0 0 93 -5,-3.0 -4,-0.2 1,-0.2 -3,-0.1 0.927 47.6 120.1 58.9 50.8 -20.9 22.7 12.8 70 111 A L S S- 0 0 53 -6,-0.2 -1,-0.2 0, 0.0 -26,-0.1 -0.974 70.7 -91.5-132.4 154.4 -21.3 25.0 9.8 71 112 A P - 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0 0 8 -5,-2.4 -1,-0.2 -6,-0.1 2,-0.2 -0.734 46.9-123.2 -94.9 130.9 -32.7 27.7 5.7 97 138 A A E -f 74 0A 25 -24,-0.8 -22,-2.1 -2,-0.5 2,-0.4 -0.508 30.2-152.7 -70.9 131.8 -33.5 28.8 2.1 98 139 A T E -f 75 0A 0 -2,-0.2 20,-1.8 -24,-0.2 2,-0.4 -0.874 13.2-173.1-116.8 142.9 -35.3 26.1 0.1 99 140 A Y E +fg 76 118A 22 -24,-2.3 -22,-2.1 -2,-0.4 2,-0.3 -0.973 10.9 158.6-132.3 140.5 -35.4 25.4 -3.6 100 141 A A E -fg 77 119A 0 18,-1.7 20,-3.0 -2,-0.4 -22,-0.1 -0.974 52.0 -75.7-150.0 159.8 -37.5 23.0 -5.7 101 142 A N E > - g 0 120A 14 -24,-0.5 4,-2.1 -2,-0.3 3,-0.4 -0.339 45.3-121.1 -47.6 135.4 -38.6 22.6 -9.3 102 143 A A H > S+ 0 0 7 18,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.856 116.9 55.7 -44.5 -45.6 -41.4 25.2 -10.0 103 144 A L H > S+ 0 0 17 17,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.885 105.2 52.0 -64.6 -34.8 -43.6 22.2 -10.9 104 145 A S H > S+ 0 0 0 -3,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.918 110.4 47.9 -63.4 -42.4 -42.9 20.6 -7.5 105 146 A N H < S+ 0 0 6 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.876 111.8 49.8 -67.1 -37.9 -43.9 23.8 -5.8 106 147 A Q H < S+ 0 0 25 -4,-2.3 4,-0.4 -5,-0.2 -2,-0.2 0.870 116.3 42.4 -63.2 -40.1 -47.1 24.0 -8.0 107 148 A L H >X S+ 0 0 3 -4,-2.3 4,-1.8 1,-0.2 3,-0.5 0.712 91.9 90.0 -77.5 -23.5 -47.9 20.3 -7.1 108 149 A A H 3X>S+ 0 0 0 -4,-1.6 5,-2.8 1,-0.2 4,-0.6 0.864 83.5 49.6 -51.5 -49.5 -47.0 20.7 -3.4 109 150 A P H >45S+ 0 0 98 0, 0.0 3,-1.1 0, 0.0 -1,-0.2 0.920 113.4 47.6 -59.1 -39.2 -50.5 21.8 -2.1 110 151 A Q H <45S+ 0 0 86 -3,-0.5 -2,-0.2 -4,-0.4 -3,-0.1 0.821 113.6 48.6 -65.4 -35.0 -52.2 18.8 -3.9 111 152 A E H 3<5S- 0 0 42 -4,-1.8 -1,-0.3 -3,-0.3 -3,-0.1 0.382 117.7-110.2 -84.0 -5.4 -49.6 16.4 -2.6 112 153 A G T <<5S+ 0 0 65 -3,-1.1 2,-0.3 -4,-0.6 -4,-0.1 0.696 76.0 130.6 85.1 13.0 -49.9 17.6 1.1 113 154 A M < - 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