==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-SEP-12 4GYU . COMPND 2 MOLECULE: BETA-LACTAMASE NDM-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR Y.KIM,C.TESAR,R.JEDRZEJCZAK,J.BABNIGG,T.A.BINKOWSKI,J.MIRE, . 241 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11456.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 157 65.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 17.4 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 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.7 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 . 16 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 19.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.2 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 0 1 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 2 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 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 29 A N 0 0 210 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -3.9 41.0 -32.9 9.4 2 30 A A - 0 0 108 1,-0.1 2,-0.4 2,-0.0 0, 0.0 -0.350 360.0-146.7 -61.0 139.5 39.2 -33.6 12.7 3 31 A I - 0 0 129 -2,-0.0 -1,-0.1 0, 0.0 0, 0.0 -0.956 7.7-134.0-114.4 131.0 35.4 -33.9 12.4 4 32 A R - 0 0 226 -2,-0.4 2,-0.1 1,-0.0 -2,-0.0 -0.683 32.0-141.2 -82.1 120.9 33.0 -32.7 15.1 5 33 A P - 0 0 87 0, 0.0 2,-0.4 0, 0.0 5,-0.1 -0.361 3.5-134.6 -85.0 168.4 30.4 -35.5 15.5 6 34 A T > - 0 0 75 3,-0.2 3,-2.0 -2,-0.1 5,-0.0 -0.988 29.5-114.2-119.3 126.3 26.7 -35.3 16.1 7 35 A I T 3 S+ 0 0 158 -2,-0.4 3,-0.1 1,-0.3 0, 0.0 -0.337 100.5 16.7 -62.6 133.7 25.2 -37.6 18.7 8 36 A G T 3 S+ 0 0 50 1,-0.3 2,-0.4 21,-0.0 -1,-0.3 0.340 101.8 112.9 88.4 -6.2 22.8 -40.2 17.2 9 37 A Q < - 0 0 43 -3,-2.0 2,-0.6 17,-0.1 -1,-0.3 -0.842 68.8-130.0-101.6 131.2 24.2 -39.7 13.7 10 38 A Q - 0 0 110 -2,-0.4 15,-0.1 1,-0.2 -3,-0.0 -0.713 24.2-168.6 -74.9 119.0 26.2 -42.3 11.8 11 39 A M + 0 0 80 -2,-0.6 -1,-0.2 2,-0.1 2,-0.1 0.815 52.2 91.4 -86.6 -31.5 29.1 -40.3 10.6 12 40 A E S S- 0 0 143 1,-0.1 2,-0.3 2,-0.1 -2,-0.0 -0.321 79.3-115.8 -68.3 145.7 30.7 -42.7 8.2 13 41 A T + 0 0 155 -2,-0.1 -1,-0.1 11,-0.0 -2,-0.1 -0.623 69.7 105.5 -77.0 133.4 29.9 -42.7 4.5 14 42 A G - 0 0 43 -2,-0.3 -2,-0.1 2,-0.0 0, 0.0 -0.032 57.1-136.3 150.4 97.1 28.2 -46.0 3.5 15 43 A D - 0 0 71 9,-0.1 2,-0.5 1,-0.1 9,-0.2 -0.252 23.5-121.3 -67.5 159.8 24.6 -46.5 2.8 16 44 A Q E -A 23 0A 67 7,-2.6 7,-2.8 2,-0.0 2,-0.5 -0.913 16.7-150.5-106.9 124.6 22.8 -49.6 4.2 17 45 A R E +A 22 0A 190 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.806 16.4 176.6 -91.1 134.2 21.2 -52.1 1.9 18 46 A F E > -A 21 0A 41 3,-2.7 3,-2.0 -2,-0.5 2,-0.3 -0.883 64.2 -60.2-135.7 97.8 18.2 -53.9 3.4 19 47 A G T 3 S- 0 0 36 -2,-0.4 50,-0.1 1,-0.3 -1,-0.0 -0.461 120.4 -14.2 62.0-123.2 16.7 -56.2 0.8 20 48 A D T 3 S+ 0 0 91 -2,-0.3 16,-0.4 48,-0.1 2,-0.3 0.467 124.6 87.0 -87.1 -1.4 15.6 -54.1 -2.2 21 49 A L E < -A 18 0A 0 -3,-2.0 -3,-2.7 14,-0.1 2,-0.4 -0.683 60.1-154.5-104.4 149.9 15.9 -50.9 -0.2 22 50 A V E -AB 17 34A 35 12,-2.4 12,-1.8 -2,-0.3 2,-0.4 -0.986 12.7-161.6-120.2 135.7 18.8 -48.5 0.6 23 51 A F E -AB 16 33A 4 -7,-2.8 -7,-2.6 -2,-0.4 2,-0.4 -0.939 9.1-177.7-118.4 139.5 18.8 -46.4 3.7 24 52 A R E - B 0 32A 95 8,-2.0 8,-3.0 -2,-0.4 2,-0.5 -0.989 24.7-133.1-132.6 125.8 20.9 -43.3 4.4 25 53 A Q E + B 0 31A 34 -2,-0.4 6,-0.3 6,-0.2 -2,-0.0 -0.649 25.9 174.9 -80.9 122.4 20.8 -41.4 7.7 26 54 A L E - 0 0 23 4,-2.4 5,-0.2 -2,-0.5 -1,-0.2 0.707 67.7 -2.6 -97.9 -25.8 20.5 -37.7 7.0 27 55 A A E > S- B 0 30A 13 3,-1.7 3,-1.8 -19,-0.1 -1,-0.3 -0.943 89.7 -83.5-156.6 168.2 20.1 -36.4 10.6 28 56 A P T 3 S+ 0 0 39 0, 0.0 -18,-0.0 0, 0.0 3,-0.0 0.824 130.6 22.8 -54.0 -29.6 19.9 -38.0 14.0 29 57 A N T 3 S+ 0 0 74 23,-0.0 24,-2.7 -20,-0.0 2,-0.4 0.081 113.6 79.1-120.2 19.7 16.2 -38.7 13.6 30 58 A V E < +BC 27 52A 2 -3,-1.8 -4,-2.4 22,-0.2 -3,-1.7 -0.989 48.6 177.5-134.2 131.7 15.8 -38.7 9.8 31 59 A W E -BC 25 51A 25 20,-2.6 20,-2.5 -2,-0.4 2,-0.5 -0.957 23.2-134.9-127.3 147.3 16.6 -41.3 7.2 32 60 A Q E -BC 24 50A 7 -8,-3.0 -8,-2.0 -2,-0.3 2,-0.4 -0.862 18.3-156.0 -93.2 135.0 16.2 -41.4 3.4 33 61 A H E -BC 23 49A 0 16,-2.2 16,-2.1 -2,-0.5 2,-0.4 -0.920 11.2-170.7-107.0 142.1 14.7 -44.6 2.0 34 62 A T E +BC 22 48A 7 -12,-1.8 -12,-2.4 -2,-0.4 2,-0.3 -0.997 9.4 171.6-136.8 130.3 15.4 -45.5 -1.6 35 63 A S E - C 0 47A 0 12,-2.2 12,-2.4 -2,-0.4 2,-0.4 -0.939 19.3-137.6-133.1 162.8 13.9 -48.2 -3.9 36 64 A Y E - C 0 46A 122 -16,-0.4 2,-0.4 -2,-0.3 10,-0.2 -0.940 9.3-166.0-128.2 141.8 14.3 -48.9 -7.6 37 65 A L E - C 0 45A 42 8,-2.0 8,-2.2 -2,-0.4 2,-1.0 -0.987 22.7-132.7-121.9 135.9 11.9 -49.9 -10.4 38 66 A D E - C 0 44A 130 -2,-0.4 6,-0.2 6,-0.2 -2,-0.0 -0.789 29.4-169.3 -84.8 104.4 13.0 -51.2 -13.8 39 67 A M E >> - C 0 43A 30 4,-2.4 4,-2.4 -2,-1.0 3,-2.3 -0.868 28.6-109.1 -97.4 127.2 10.8 -49.1 -16.1 40 68 A P T 34 S+ 0 0 121 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 -0.282 104.2 14.1 -57.9 134.0 10.8 -50.2 -19.8 41 69 A G T 34 S+ 0 0 90 1,-0.1 -3,-0.0 -3,-0.0 -2,-0.0 0.172 129.5 56.0 87.7 -17.2 12.6 -47.7 -21.9 42 70 A F T <4 S- 0 0 150 -3,-2.3 2,-0.2 1,-0.2 -1,-0.1 0.699 86.1-148.1-114.2 -33.4 14.2 -46.0 -18.9 43 71 A G E < +C 39 0A 28 -4,-2.4 -4,-2.4 2,-0.1 2,-0.2 -0.616 62.6 1.6 86.4-156.9 16.0 -48.7 -16.9 44 72 A A E -C 38 0A 77 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.2 -0.454 66.2-169.9 -70.3 131.8 16.2 -48.3 -13.1 45 73 A V E -C 37 0A 34 -8,-2.2 -8,-2.0 -2,-0.2 2,-0.2 -0.987 15.3-132.1-123.7 131.5 14.4 -45.3 -11.6 46 74 A A E -C 36 0A 16 -2,-0.4 2,-0.4 176,-0.4 -10,-0.2 -0.542 13.1-166.5 -81.1 141.7 14.8 -44.3 -7.9 47 75 A S E -C 35 0A 0 -12,-2.4 -12,-2.2 -2,-0.2 2,-0.4 -0.996 14.5-172.3-118.8 125.3 12.0 -43.4 -5.5 48 76 A N E +C 34 0A 6 173,-2.3 2,-0.2 -2,-0.4 -14,-0.2 -0.898 12.1 157.3-113.8 145.7 13.2 -41.7 -2.3 49 77 A G E -C 33 0A 0 -16,-2.1 -16,-2.2 -2,-0.4 2,-0.3 -0.809 32.0-104.7-144.9-169.8 11.2 -40.9 0.8 50 78 A L E -CD 32 61A 0 11,-2.1 11,-3.0 -2,-0.2 2,-0.4 -0.929 9.0-157.5-126.3 151.0 11.9 -40.1 4.4 51 79 A I E -CD 31 60A 0 -20,-2.5 -20,-2.6 -2,-0.3 2,-0.5 -0.997 20.2-169.1-120.5 125.9 11.5 -41.9 7.8 52 80 A V E -CD 30 59A 2 7,-3.1 7,-2.8 -2,-0.4 2,-0.6 -0.974 14.1-148.4-122.1 122.6 11.3 -39.5 10.7 53 81 A R E + D 0 58A 75 -24,-2.7 2,-0.4 -2,-0.5 5,-0.2 -0.812 20.9 176.7 -88.2 123.1 11.6 -40.5 14.3 54 82 A D E > - D 0 57A 49 3,-3.0 3,-0.9 -2,-0.6 2,-0.2 -0.858 56.8 -61.4-130.3 97.7 9.5 -38.1 16.5 55 83 A G T 3 S- 0 0 63 -2,-0.4 -1,-0.1 1,-0.2 0, 0.0 -0.474 120.1 -9.8 65.7-128.9 9.4 -39.0 20.1 56 84 A G T 3 S+ 0 0 54 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.064 128.4 59.5 -94.3 26.1 7.8 -42.5 20.6 57 85 A R E < -D 54 0A 53 -3,-0.9 -3,-3.0 26,-0.2 2,-0.4 -0.968 69.7-127.7-145.5 166.0 6.7 -42.8 16.9 58 86 A V E -De 53 85A 0 26,-2.6 28,-2.5 -2,-0.3 29,-0.9 -0.923 14.8-159.2-113.6 140.3 7.8 -42.9 13.4 59 87 A L E -De 52 87A 0 -7,-2.8 -7,-3.1 -2,-0.4 2,-0.4 -0.968 10.2-153.0-114.5 136.9 6.5 -40.7 10.5 60 88 A V E -De 51 88A 4 27,-2.2 29,-2.7 -2,-0.4 2,-0.6 -0.888 6.0-159.1-113.8 136.4 6.9 -41.8 6.9 61 89 A V E -De 50 89A 0 -11,-3.0 -11,-2.1 -2,-0.4 29,-0.2 -0.978 66.8 -17.3-113.1 114.3 7.1 -39.5 3.9 62 90 A D S S- 0 0 3 27,-2.9 -1,-0.2 -2,-0.6 2,-0.2 0.382 72.3-112.4 71.4 153.8 6.3 -41.4 0.6 63 91 A T - 0 0 6 1,-0.1 2,-0.1 -15,-0.1 38,-0.1 -0.533 28.1 -97.2-106.5-178.9 6.4 -45.1 -0.0 64 92 A A - 0 0 0 2,-0.3 36,-0.3 -2,-0.2 -1,-0.1 -0.307 45.9 -96.9 -84.5 180.0 8.5 -47.4 -2.1 65 93 A W S S+ 0 0 2 -18,-0.1 35,-0.8 -2,-0.1 34,-0.5 0.917 98.6 34.4 -67.5 -43.3 7.4 -48.5 -5.6 66 94 A T S > S- 0 0 51 33,-0.2 4,-2.4 34,-0.1 -2,-0.3 -0.641 78.5-113.7-117.3 167.8 5.8 -51.8 -4.7 67 95 A D H > S+ 0 0 72 -2,-0.2 4,-2.6 2,-0.2 5,-0.2 0.945 118.6 47.8 -60.2 -49.9 3.9 -53.6 -1.9 68 96 A D H > S+ 0 0 99 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.886 112.3 48.6 -61.6 -39.8 6.9 -55.9 -1.2 69 97 A Q H > S+ 0 0 16 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.900 111.6 49.4 -67.7 -38.7 9.4 -53.0 -1.1 70 98 A T H X S+ 0 0 2 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.899 107.1 55.1 -68.6 -37.2 7.2 -50.9 1.2 71 99 A A H X S+ 0 0 30 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.877 104.6 55.3 -57.5 -37.5 6.8 -53.9 3.5 72 100 A Q H X S+ 0 0 20 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.861 103.2 54.3 -65.5 -34.3 10.6 -54.0 3.6 73 101 A I H X S+ 0 0 3 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.949 109.2 48.2 -60.2 -47.1 10.7 -50.4 4.8 74 102 A L H X S+ 0 0 23 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.889 111.0 51.0 -59.8 -40.1 8.3 -51.4 7.6 75 103 A N H X S+ 0 0 67 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.887 108.4 51.5 -64.9 -41.0 10.6 -54.4 8.4 76 104 A W H X S+ 0 0 3 -4,-2.5 4,-3.1 2,-0.2 5,-0.5 0.922 108.1 51.8 -60.5 -43.9 13.7 -52.1 8.5 77 105 A I H X>S+ 0 0 4 -4,-2.3 5,-2.8 1,-0.2 4,-2.3 0.932 109.8 50.1 -57.8 -44.9 11.9 -49.8 10.9 78 106 A K H <5S+ 0 0 134 -4,-2.1 -1,-0.2 3,-0.2 -2,-0.2 0.891 117.1 40.5 -56.2 -45.1 11.1 -52.8 13.2 79 107 A Q H <5S+ 0 0 122 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.912 128.3 25.9 -72.1 -45.0 14.7 -53.9 13.2 80 108 A E H <5S+ 0 0 92 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.725 136.0 18.9-100.8 -25.1 16.6 -50.6 13.5 81 109 A I T <5S- 0 0 17 -4,-2.3 -3,-0.2 -5,-0.5 -4,-0.1 0.748 72.2-158.3-117.2 -41.4 14.1 -48.2 15.2 82 110 A N < + 0 0 136 -5,-2.8 -4,-0.2 1,-0.2 -5,-0.1 0.846 49.2 119.6 55.6 45.5 11.5 -50.4 17.0 83 111 A L - 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0 0 43 -2,-0.5 3,-2.0 1,-0.1 4,-0.1 -0.980 22.8-150.3-128.0 118.6 2.1 -41.8 -8.7 95 123 A Q T 3 S+ 0 0 116 -2,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.702 97.1 54.3 -60.5 -21.0 0.5 -44.5 -10.9 96 124 A D T 3 S+ 0 0 64 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.446 100.8 59.7 -94.0 1.5 3.5 -46.8 -10.4 97 125 A K X> + 0 0 14 -3,-2.0 4,-1.0 1,-0.1 3,-0.7 0.188 62.3 110.4-116.1 17.6 3.4 -46.7 -6.6 98 126 A M H 3> S+ 0 0 33 -3,-0.4 4,-2.1 1,-0.3 3,-0.2 0.835 73.4 64.1 -62.4 -36.5 -0.1 -48.1 -5.7 99 127 A G H 3> S+ 0 0 21 -34,-0.5 4,-1.7 1,-0.2 -1,-0.3 0.881 99.3 56.5 -50.9 -40.3 1.5 -51.3 -4.3 100 128 A G H <> S+ 0 0 0 -35,-0.8 4,-1.7 -3,-0.7 -1,-0.2 0.900 104.3 49.8 -59.0 -45.1 3.1 -49.0 -1.7 101 129 A M H X S+ 0 0 17 -4,-1.0 4,-2.5 1,-0.2 5,-0.2 0.916 107.0 56.5 -59.7 -44.2 -0.2 -47.6 -0.5 102 130 A D H X S+ 0 0 71 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.873 105.1 51.2 -55.1 -42.9 -1.6 -51.1 -0.2 103 131 A A H X S+ 0 0 6 -4,-1.7 4,-1.2 2,-0.2 -1,-0.2 0.897 110.2 48.3 -65.5 -40.7 1.2 -52.1 2.2 104 132 A L H <>S+ 0 0 2 -4,-1.7 5,-2.6 2,-0.2 3,-0.3 0.934 114.1 46.1 -63.5 -46.1 0.7 -49.1 4.5 105 133 A H H ><5S+ 0 0 63 -4,-2.5 3,-1.9 1,-0.2 -2,-0.2 0.923 109.1 55.0 -65.7 -41.7 -3.0 -49.7 4.7 106 134 A A H 3<5S+ 0 0 90 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.790 107.7 51.3 -58.0 -28.3 -2.5 -53.5 5.3 107 135 A A T 3<5S- 0 0 57 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.401 118.8-112.4 -89.7 0.6 -0.3 -52.5 8.2 108 136 A G T < 5 + 0 0 70 -3,-1.9 2,-0.5 1,-0.3 -3,-0.2 0.731 63.4 153.8 77.5 23.6 -3.0 -50.2 9.7 109 137 A I < - 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