==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-JUN-11 3SBL . 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, . 232 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10443.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 67.2 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 . 42 18.1 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 . 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 . 19 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 18.5 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 38 A Y 0 0 245 0, 0.0 2,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 139.4 -4.4 -33.3 -54.3 2 39 A M - 0 0 179 1,-0.1 2,-0.3 2,-0.0 0, 0.0 -0.610 360.0 -98.6 -88.0 144.7 -3.5 -30.9 -57.1 3 40 A E - 0 0 145 -2,-0.2 -1,-0.1 1,-0.1 3,-0.1 -0.482 38.9-167.9 -63.9 123.3 -3.1 -27.1 -56.6 4 41 A T - 0 0 107 -2,-0.3 -1,-0.1 1,-0.2 2,-0.1 0.557 35.1 -94.8 -96.1 -11.9 -6.4 -25.6 -57.7 5 42 A G - 0 0 50 11,-0.1 2,-0.5 2,-0.1 -1,-0.2 -0.028 47.1 -77.7 100.3 145.6 -6.0 -21.8 -58.0 6 43 A D - 0 0 67 9,-0.1 2,-0.5 -2,-0.1 9,-0.2 -0.696 49.8-130.7 -87.5 125.2 -6.9 -19.1 -55.4 7 44 A Q E -A 14 0A 62 7,-1.7 7,-2.3 -2,-0.5 2,-0.6 -0.606 10.3-154.3 -86.8 123.1 -10.6 -18.5 -55.1 8 45 A R E +A 13 0A 181 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.844 20.7 173.0 -85.2 118.5 -12.0 -15.0 -55.2 9 46 A F E > -A 12 0A 37 3,-2.0 3,-2.0 -2,-0.6 2,-0.2 -0.958 62.4 -48.7-133.2 114.0 -15.4 -15.1 -53.3 10 47 A G T 3 S- 0 0 62 -2,-0.4 50,-0.0 1,-0.2 0, 0.0 -0.461 120.6 -24.9 54.3-127.0 -16.9 -11.7 -52.8 11 48 A D T 3 S+ 0 0 100 -2,-0.2 16,-0.4 -3,-0.1 -1,-0.2 0.254 125.1 89.3 -94.2 6.9 -14.3 -9.4 -51.4 12 49 A L E < -A 9 0A 1 -3,-2.0 -3,-2.0 14,-0.1 2,-0.4 -0.623 60.6-152.7-109.6 156.8 -12.4 -12.3 -50.0 13 50 A V E -AB 8 25A 26 12,-2.2 12,-2.2 -5,-0.2 2,-0.5 -0.997 7.6-160.1-128.1 141.6 -9.7 -14.6 -51.3 14 51 A F E -AB 7 24A 4 -7,-2.3 -7,-1.7 -2,-0.4 2,-0.5 -0.974 4.1-169.8-126.8 117.3 -9.1 -18.2 -50.1 15 52 A R E - B 0 23A 74 8,-2.4 8,-3.2 -2,-0.5 2,-0.6 -0.920 21.9-131.8-106.8 125.8 -5.8 -20.0 -50.6 16 53 A Q E + B 0 22A 52 -2,-0.5 6,-0.3 6,-0.2 -11,-0.1 -0.630 25.8 176.5 -79.2 117.7 -5.7 -23.7 -49.9 17 54 A L E - 0 0 22 4,-2.3 5,-0.2 -2,-0.6 -1,-0.2 0.597 67.8 -12.6 -95.8 -13.0 -2.6 -24.5 -47.7 18 55 A A E > S- B 0 21A 21 3,-1.7 3,-0.7 1,-0.1 -1,-0.2 -0.953 85.4 -80.1-170.0 176.5 -3.3 -28.2 -47.3 19 56 A P T 3 S+ 0 0 58 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.905 131.7 26.7 -61.5 -40.1 -6.1 -30.7 -47.9 20 57 A N T 3 S+ 0 0 77 -3,-0.1 24,-3.4 23,-0.1 2,-0.4 0.378 115.2 76.7 -99.0 4.9 -7.8 -29.7 -44.7 21 58 A V E < +BC 18 43A 2 -3,-0.7 -4,-2.3 22,-0.2 -3,-1.7 -0.953 47.1 175.1-128.8 135.5 -6.6 -26.2 -44.5 22 59 A W E -BC 16 42A 22 20,-3.2 20,-3.2 -2,-0.4 2,-0.6 -0.969 24.1-136.5-131.1 148.9 -7.2 -22.9 -46.1 23 60 A Q E -BC 15 41A 10 -8,-3.2 -8,-2.4 -2,-0.4 2,-0.4 -0.894 19.4-155.0 -96.1 120.5 -6.0 -19.3 -45.5 24 61 A H E -BC 14 40A 2 16,-0.7 16,-2.3 -2,-0.6 2,-0.4 -0.789 11.8-168.0 -90.7 140.9 -8.8 -16.7 -45.7 25 62 A T E +BC 13 39A 9 -12,-2.2 -12,-2.2 -2,-0.4 2,-0.3 -0.996 8.1 176.4-134.6 130.1 -7.7 -13.2 -46.7 26 63 A S E - C 0 38A 0 12,-2.1 12,-1.6 -2,-0.4 2,-0.3 -0.898 15.8-136.6-133.6 161.3 -9.8 -10.0 -46.5 27 64 A Y E + C 0 37A 98 -16,-0.4 2,-0.3 -2,-0.3 10,-0.2 -0.884 17.7 175.3-127.3 148.2 -9.0 -6.3 -47.1 28 65 A L E - C 0 36A 41 8,-0.9 8,-2.7 -2,-0.3 2,-0.7 -0.974 32.8-121.7-144.0 136.5 -9.6 -2.9 -45.6 29 66 A D E - C 0 35A 118 -2,-0.3 6,-0.3 6,-0.3 5,-0.0 -0.671 27.0-157.2 -78.7 117.3 -8.3 0.4 -46.8 30 67 A M E > - C 0 34A 50 4,-2.2 4,-0.8 -2,-0.7 3,-0.3 -0.627 35.0 -98.4 -89.7 154.6 -6.3 2.0 -44.0 31 68 A P T 4 S+ 0 0 137 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.796 111.9 3.6 -50.0 -48.6 -6.0 5.8 -44.2 32 69 A G T 4 S+ 0 0 71 1,-0.1 -3,-0.0 2,-0.0 0, 0.0 0.437 120.0 72.2-109.4 -2.9 -2.5 6.0 -45.8 33 70 A F T 4 S- 0 0 166 1,-0.3 2,-0.1 -3,-0.3 -1,-0.1 0.345 86.9-135.4 -97.7 3.0 -1.6 2.3 -46.4 34 71 A G E < -C 30 0A 38 -4,-0.8 -4,-2.2 -3,-0.1 2,-0.6 -0.447 65.6 -13.3 69.8-148.5 -4.0 1.5 -49.3 35 72 A A E S-C 29 0A 59 -6,-0.3 2,-0.6 -2,-0.1 -6,-0.3 -0.775 71.5-150.0 -95.6 125.0 -5.8 -1.8 -49.0 36 73 A V E -C 28 0A 29 -8,-2.7 -8,-0.9 -2,-0.6 2,-0.1 -0.833 4.4-139.5-108.5 118.9 -4.4 -4.1 -46.3 37 74 A A E -C 27 0A 22 -2,-0.6 2,-0.4 176,-0.3 -10,-0.2 -0.389 16.0-167.5 -66.5 141.9 -4.6 -7.8 -46.6 38 75 A S E -C 26 0A 1 -12,-1.6 -12,-2.1 -2,-0.1 2,-0.3 -0.987 8.5-150.3-133.8 128.9 -5.4 -9.8 -43.4 39 76 A N E +C 25 0A 6 173,-2.7 2,-0.2 -2,-0.4 -14,-0.2 -0.761 21.8 157.3-104.8 149.2 -4.9 -13.6 -43.2 40 77 A G E -C 24 0A 0 -16,-2.3 -16,-0.7 -2,-0.3 2,-0.4 -0.732 30.1-107.7-149.8-174.7 -6.7 -16.2 -41.2 41 78 A L E -CD 23 52A 0 11,-2.2 11,-3.5 -18,-0.3 2,-0.4 -0.984 12.4-166.3-136.7 145.1 -7.3 -19.9 -41.3 42 79 A I E -CD 22 51A 0 -20,-3.2 -20,-3.2 -2,-0.4 2,-0.4 -0.995 17.5-170.5-125.4 134.7 -10.1 -22.4 -42.0 43 80 A V E -CD 21 50A 2 7,-2.8 7,-2.4 -2,-0.4 2,-0.7 -0.976 14.6-150.4-135.4 121.3 -9.5 -25.9 -40.9 44 81 A R E + D 0 49A 73 -24,-3.4 2,-0.6 -2,-0.4 5,-0.2 -0.820 17.2 178.5 -96.6 114.7 -11.6 -29.0 -41.7 45 82 A D E > - D 0 48A 51 3,-2.4 3,-1.5 -2,-0.7 2,-0.3 -0.905 59.1 -62.5-115.0 105.8 -11.4 -31.6 -39.0 46 83 A G T 3 S- 0 0 64 -2,-0.6 0, 0.0 1,-0.2 0, 0.0 -0.467 119.4 -11.3 60.1-122.8 -13.6 -34.7 -39.8 47 84 A G T 3 S+ 0 0 54 -2,-0.3 2,-0.3 -3,-0.1 -1,-0.2 0.108 127.4 62.7 -97.2 20.6 -17.2 -33.5 -40.0 48 85 A R E < -D 45 0A 41 -3,-1.5 -3,-2.4 26,-0.1 2,-0.3 -0.949 68.8-131.9-140.3 162.0 -16.7 -30.0 -38.5 49 86 A V E -De 44 76A 0 26,-2.2 28,-2.3 -2,-0.3 29,-0.9 -0.872 11.4-158.7-113.5 146.6 -14.9 -26.8 -39.4 50 87 A L E -De 43 78A 0 -7,-2.4 -7,-2.8 -2,-0.3 2,-0.4 -0.966 10.2-151.0-120.6 142.2 -12.7 -24.6 -37.2 51 88 A V E -De 42 79A 3 27,-2.2 29,-3.1 -2,-0.4 2,-0.7 -0.951 8.0-151.6-118.0 135.7 -11.9 -20.9 -37.9 52 89 A V E -De 41 80A 1 -11,-3.5 -11,-2.2 -2,-0.4 29,-0.2 -0.931 67.1 -40.4-108.3 112.1 -8.8 -18.9 -37.0 53 90 A D - 0 0 1 27,-2.9 2,-0.2 -2,-0.7 36,-0.1 0.080 68.4 -98.0 50.2-154.5 -10.0 -15.3 -36.6 54 91 A T - 0 0 1 34,-1.0 36,-0.1 33,-0.2 -28,-0.1 -0.583 35.6 -91.9-141.1 176.7 -12.4 -13.2 -38.6 55 92 A A - 0 0 0 2,-0.3 36,-0.3 -2,-0.2 35,-0.2 -0.329 53.5 -84.6 -90.1-177.5 -12.2 -10.7 -41.4 56 93 A W S S+ 0 0 5 34,-0.1 2,-0.3 -2,-0.1 32,-0.1 0.804 109.4 26.7 -54.0 -33.6 -11.9 -6.9 -40.8 57 94 A T S > S- 0 0 43 34,-0.1 4,-1.9 30,-0.1 3,-0.4 -0.935 80.7-110.7-137.7 157.0 -15.7 -6.5 -40.6 58 95 A D H > S+ 0 0 62 32,-0.7 4,-1.4 -2,-0.3 33,-0.1 0.848 117.2 55.5 -52.1 -38.8 -18.9 -8.5 -39.6 59 96 A D H > S+ 0 0 115 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.870 107.4 45.0 -65.4 -44.9 -19.9 -8.4 -43.3 60 97 A Q H > S+ 0 0 15 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.805 110.6 56.8 -69.1 -26.6 -16.7 -10.1 -44.7 61 98 A T H X S+ 0 0 2 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.844 103.9 52.6 -73.8 -28.9 -17.0 -12.6 -41.9 62 99 A A H X S+ 0 0 39 -4,-1.4 4,-2.5 -5,-0.2 -1,-0.2 0.899 106.3 53.5 -69.6 -38.2 -20.4 -13.4 -43.1 63 100 A Q H X S+ 0 0 23 -4,-1.5 4,-1.4 1,-0.2 -2,-0.2 0.870 105.0 55.5 -62.0 -37.9 -18.9 -14.0 -46.5 64 101 A I H X S+ 0 0 2 -4,-1.7 4,-2.5 2,-0.2 3,-0.3 0.934 108.6 46.3 -59.0 -49.4 -16.4 -16.4 -45.0 65 102 A L H X S+ 0 0 28 -4,-1.8 4,-2.4 1,-0.3 -2,-0.2 0.890 109.7 53.3 -64.8 -41.0 -19.1 -18.5 -43.5 66 103 A N H X S+ 0 0 94 -4,-2.5 4,-2.4 2,-0.2 -1,-0.3 0.794 108.9 52.7 -58.6 -27.8 -21.1 -18.5 -46.8 67 104 A W H X S+ 0 0 5 -4,-1.4 4,-3.3 -3,-0.3 5,-0.4 0.935 107.9 48.6 -76.3 -45.3 -17.9 -19.7 -48.4 68 105 A I H X>S+ 0 0 3 -4,-2.5 5,-3.5 2,-0.2 4,-1.4 0.881 111.5 51.6 -56.8 -38.4 -17.6 -22.5 -45.9 69 106 A K H <5S+ 0 0 136 -4,-2.4 -2,-0.2 3,-0.2 -1,-0.2 0.979 117.7 36.8 -64.8 -52.9 -21.3 -23.3 -46.6 70 107 A Q H <5S+ 0 0 124 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.931 126.9 31.6 -62.7 -52.3 -20.8 -23.5 -50.4 71 108 A E H <5S+ 0 0 91 -4,-3.3 -3,-0.2 -5,-0.2 -1,-0.2 0.714 138.4 12.4 -89.1 -15.6 -17.3 -25.0 -50.7 72 109 A I T <5S- 0 0 23 -4,-1.4 -3,-0.2 -5,-0.4 -4,-0.1 0.684 75.6-158.6-127.7 -56.6 -17.2 -27.3 -47.7 73 110 A N < + 0 0 102 -5,-3.5 -4,-0.2 1,-0.2 -3,-0.1 0.967 45.2 121.8 66.5 52.5 -20.7 -27.6 -46.2 74 111 A L - 0 0 55 -6,-0.3 -1,-0.2 0, 0.0 -26,-0.1 -0.976 69.4 -94.2-136.3 147.6 -20.0 -28.7 -42.6 75 112 A P - 0 0 94 0, 0.0 -26,-2.2 0, 0.0 2,-0.8 -0.269 35.5-119.6 -60.5 144.5 -21.0 -26.8 -39.5 76 113 A V E -e 49 0A 28 -28,-0.2 25,-0.2 1,-0.2 -26,-0.2 -0.791 26.4-169.6 -85.6 115.6 -18.5 -24.4 -38.0 77 114 A A E - 0 0 36 -28,-2.3 24,-0.6 -2,-0.8 2,-0.3 0.819 57.8 -30.2 -78.7 -30.8 -17.8 -25.8 -34.5 78 115 A L E -ef 50 101A 8 -29,-0.9 -27,-2.2 22,-0.1 2,-0.4 -0.985 48.5-130.2-176.7 164.8 -15.8 -22.8 -33.2 79 116 A A E -ef 51 102A 0 22,-2.3 24,-2.6 -2,-0.3 2,-0.4 -0.973 11.8-154.9-127.1 145.1 -13.5 -20.0 -33.8 80 117 A V E -ef 52 103A 1 -29,-3.1 -27,-2.9 -2,-0.4 2,-0.5 -0.976 8.9-152.8-121.2 141.7 -10.3 -18.9 -32.1 81 118 A V E - f 0 104A 0 22,-2.5 24,-0.7 -2,-0.4 27,-0.1 -0.961 2.8-156.8-122.2 123.4 -9.1 -15.4 -32.2 82 119 A T - 0 0 1 -2,-0.5 75,-1.9 1,-0.2 2,-0.3 0.562 66.8 -20.7 -86.0 -15.5 -5.4 -14.6 -31.9 83 120 A H S S- 0 0 11 73,-0.2 2,-1.0 2,-0.1 -1,-0.2 -0.902 73.6 -84.3-179.9 168.0 -5.4 -11.1 -30.6 84 121 A A S S+ 0 0 6 -2,-0.3 2,-0.3 4,-0.1 71,-0.1 -0.685 70.2 112.0 -93.0 107.1 -7.6 -8.0 -30.3 85 122 A H S >>>S- 0 0 72 -2,-1.0 4,-3.1 1,-0.0 3,-1.3 -0.940 77.6-101.6-159.9 156.0 -7.5 -5.8 -33.4 86 123 A Q H 3>5S+ 0 0 77 -2,-0.3 4,-1.6 1,-0.3 5,-0.1 0.814 120.1 58.1 -50.3 -32.9 -10.1 -5.0 -35.9 87 124 A D H 345S+ 0 0 1 1,-0.2 -1,-0.3 2,-0.2 -33,-0.2 0.847 118.3 26.9 -73.0 -36.9 -8.5 -7.4 -38.3 88 125 A K H <45S+ 0 0 0 -3,-1.3 -34,-1.0 -5,-0.1 -2,-0.2 0.771 137.3 25.6 -86.2 -41.7 -8.8 -10.4 -36.1 89 126 A M H ><5S+ 0 0 1 -4,-3.1 3,-1.6 -36,-0.1 29,-0.4 0.361 87.8 100.1-101.7 -2.5 -11.8 -9.5 -34.0 90 127 A G T 3< + 0 0 0 -36,-0.3 4,-1.3 -34,-0.3 3,-0.4 0.098 68.8 116.2-108.0 18.8 -16.3 -9.9 -37.2 92 129 A M H <> S+ 0 0 1 -3,-1.6 4,-2.6 1,-0.2 5,-0.2 0.865 73.6 57.7 -54.2 -41.1 -17.3 -11.3 -33.8 93 130 A D H > S+ 0 0 81 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.881 102.7 53.9 -58.0 -42.0 -20.9 -10.3 -34.2 94 131 A A H > S+ 0 0 14 -3,-0.4 4,-1.1 2,-0.2 -1,-0.2 0.899 110.8 46.6 -57.9 -40.3 -21.2 -12.2 -37.4 95 132 A L H <>S+ 0 0 2 -4,-1.3 5,-1.7 2,-0.2 3,-0.4 0.914 111.8 49.4 -72.7 -42.1 -19.9 -15.4 -35.6 96 133 A H H ><5S+ 0 0 43 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.924 107.4 55.0 -64.9 -39.3 -22.2 -14.9 -32.7 97 134 A A H 3<5S+ 0 0 94 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.802 105.3 54.1 -61.1 -29.8 -25.2 -14.4 -35.0 98 135 A A T 3<5S- 0 0 57 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.384 118.3-112.2 -85.2 0.4 -24.4 -17.8 -36.6 99 136 A G T < 5 + 0 0 69 -3,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.461 65.1 152.7 85.9 1.8 -24.4 -19.6 -33.2 100 137 A I < - 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