==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 04-JAN-11 3Q6X . COMPND 2 MOLECULE: BETA-LACTAMASE NDM-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR H.ZHANG,Q.HAO . 482 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18693.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 321 66.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 87 18.0 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 1.2 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 . 31 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 18.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.5 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 4 0 0 0 0 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 5 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 . 6 1 1 4 4 0 0 0 0 2 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 0 2 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 30 A E 0 0 136 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 171.1 16.0 -30.9 26.2 2 31 A I - 0 0 43 18,-0.1 8,-0.5 1,-0.0 17,-0.0 -0.694 360.0-175.8 -90.0 131.2 16.9 -27.3 26.8 3 32 A R - 0 0 179 -2,-0.4 40,-0.3 6,-0.1 6,-0.1 -0.820 19.3-150.6-126.8 87.1 14.5 -25.3 29.1 4 33 A P - 0 0 7 0, 0.0 40,-0.2 0, 0.0 3,-0.2 -0.215 18.9-146.0 -69.3 150.7 15.7 -21.7 29.2 5 34 A T S S+ 0 0 79 38,-2.2 2,-0.4 1,-0.3 39,-0.2 0.857 100.0 25.2 -72.3 -41.1 15.2 -19.3 32.1 6 35 A I B S+a 44 0A 74 37,-1.7 39,-2.9 2,-0.1 -1,-0.3 -0.999 112.1 44.1-124.0 130.2 14.8 -16.5 29.5 7 36 A G S S- 0 0 19 -2,-0.4 215,-0.2 214,-0.2 214,-0.1 -0.372 93.4 -54.0 120.8 159.7 13.7 -17.3 26.0 8 37 A Q - 0 0 30 -2,-0.1 2,-0.1 1,-0.1 -2,-0.1 -0.287 54.2-121.0 -65.2 151.6 11.0 -19.5 24.4 9 38 A Q - 0 0 82 -6,-0.1 2,-0.3 1,-0.1 -6,-0.1 -0.372 36.8 -86.2 -84.5 169.5 10.7 -23.2 25.3 10 39 A M + 0 0 30 -8,-0.5 2,-0.3 -2,-0.1 -1,-0.1 -0.611 53.1 171.9 -78.3 139.0 11.0 -26.0 22.8 11 40 A E > - 0 0 125 -2,-0.3 3,-1.7 -3,-0.1 -3,-0.0 -0.831 45.6 -59.8-136.5 173.8 7.8 -27.0 21.0 12 41 A T T 3 S+ 0 0 134 1,-0.3 3,-0.1 -2,-0.3 -1,-0.1 -0.348 122.8 41.3 -57.7 136.3 6.7 -29.2 18.1 13 42 A G T 3 S+ 0 0 59 1,-0.4 11,-0.6 -3,-0.0 2,-0.4 0.350 87.9 117.8 98.6 -2.8 8.6 -28.1 15.0 14 43 A D E < -B 23 0A 37 -3,-1.7 2,-0.5 9,-0.1 -1,-0.4 -0.823 50.4-154.8 -98.2 137.0 11.9 -27.5 16.8 15 44 A Q E -B 22 0A 68 7,-3.0 7,-2.4 -2,-0.4 2,-0.4 -0.957 8.4-143.9-111.3 119.4 15.0 -29.5 15.8 16 45 A R E +B 21 0A 110 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.708 23.7 174.7 -77.0 130.2 17.7 -30.0 18.4 17 46 A F E > -B 20 0A 33 3,-2.8 3,-2.4 -2,-0.4 2,-0.1 -0.911 59.7 -53.0-140.7 110.1 21.2 -29.9 16.7 18 47 A G T 3 S- 0 0 48 -2,-0.3 -1,-0.0 1,-0.3 50,-0.0 -0.432 121.0 -21.9 56.4-126.2 24.2 -30.1 19.0 19 48 A D T 3 S+ 0 0 91 -2,-0.1 16,-0.3 -3,-0.1 -1,-0.3 0.334 127.9 76.5 -91.6 3.9 23.7 -27.3 21.5 20 49 A L E < -B 17 0A 0 -3,-2.4 -3,-2.8 14,-0.1 2,-0.4 -0.656 66.3-138.3-116.7 166.3 21.3 -25.3 19.3 21 50 A V E -BC 16 33A 3 12,-2.1 12,-2.2 -5,-0.2 2,-0.4 -0.985 14.8-164.9-125.4 139.3 17.7 -25.4 18.2 22 51 A F E -BC 15 32A 3 -7,-2.4 -7,-3.0 -2,-0.4 2,-0.4 -0.968 3.8-173.3-125.7 140.2 16.4 -24.7 14.7 23 52 A R E -BC 14 31A 81 8,-1.9 8,-2.9 -2,-0.4 2,-0.4 -0.991 22.8-131.9-136.1 123.1 12.8 -24.0 13.6 24 53 A Q E + C 0 30A 111 -11,-0.6 6,-0.3 -2,-0.4 -2,-0.0 -0.648 26.1 174.3 -74.4 126.4 11.6 -23.7 10.0 25 54 A L E - 0 0 25 4,-2.8 5,-0.2 -2,-0.4 -1,-0.2 0.701 68.8 -4.4-101.7 -28.3 9.5 -20.5 9.7 26 55 A A E > S- C 0 29A 21 3,-1.8 3,-1.5 146,-0.0 -1,-0.4 -0.917 89.1 -84.3-155.9 168.8 8.9 -20.6 5.9 27 56 A P T 3 S+ 0 0 116 0, 0.0 3,-0.0 0, 0.0 -3,-0.0 0.833 131.7 25.3 -52.6 -33.1 10.1 -22.8 3.0 28 57 A N T 3 S+ 0 0 49 23,-0.0 24,-2.4 1,-0.0 2,-0.4 0.118 112.9 77.1-117.6 15.6 13.3 -20.6 2.8 29 58 A V E < +CD 26 51A 0 -3,-1.5 -4,-2.8 22,-0.2 -3,-1.8 -0.993 48.4 174.8-135.5 127.7 13.6 -19.2 6.4 30 59 A W E -CD 24 50A 33 20,-2.6 20,-2.5 -2,-0.4 2,-0.5 -0.962 24.2-133.4-126.4 149.3 14.8 -20.8 9.6 31 60 A Q E -CD 23 49A 4 -8,-2.9 -8,-1.9 -2,-0.3 2,-0.4 -0.890 17.0-152.2 -99.1 128.5 15.3 -19.5 13.1 32 61 A H E -CD 22 48A 1 16,-1.8 16,-2.3 -2,-0.5 2,-0.4 -0.837 10.8-166.7 -96.5 138.2 18.5 -20.4 14.9 33 62 A T E +CD 21 47A 2 -12,-2.2 -12,-2.1 -2,-0.4 2,-0.3 -0.997 7.9 177.4-129.3 128.6 18.5 -20.5 18.7 34 63 A S E - D 0 46A 0 12,-2.3 12,-2.3 -2,-0.4 2,-0.4 -0.870 18.0-135.9-127.2 160.0 21.6 -20.6 20.9 35 64 A Y E - D 0 45A 12 -16,-0.3 2,-0.6 -2,-0.3 10,-0.2 -0.963 4.8-154.3-129.1 128.3 21.9 -20.6 24.7 36 65 A L E - D 0 44A 40 8,-2.3 8,-2.1 -2,-0.4 2,-0.9 -0.898 20.7-143.1 -95.3 119.1 24.1 -18.8 27.1 37 66 A D E - D 0 43A 127 -2,-0.6 6,-0.2 6,-0.2 -2,-0.0 -0.764 14.6-163.5 -84.5 108.2 24.5 -20.8 30.4 38 67 A M E >> - D 0 42A 75 4,-2.8 4,-2.8 -2,-0.9 3,-2.4 -0.841 26.1-117.6 -91.5 117.3 24.6 -18.2 33.2 39 68 A P T 34 S+ 0 0 132 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 -0.310 97.5 7.5 -58.7 132.4 25.9 -19.9 36.4 40 69 A G T 34 S+ 0 0 96 1,-0.1 -3,-0.0 0, 0.0 -2,-0.0 0.425 131.2 59.0 76.9 0.7 23.2 -19.9 39.1 41 70 A F T <4 S- 0 0 90 -3,-2.4 2,-0.2 1,-0.2 -1,-0.1 0.652 93.1-135.4-125.6 -40.7 20.6 -18.5 36.7 42 71 A G E < - D 0 38A 32 -4,-2.8 -4,-2.8 -37,-0.1 2,-0.3 -0.692 45.9 -15.9 110.3-162.9 20.2 -21.0 33.8 43 72 A A E - D 0 37A 10 -40,-0.3 -38,-2.2 -2,-0.2 -37,-1.7 -0.561 43.8-159.9 -87.8 137.5 20.0 -20.7 30.0 44 73 A V E -aD 6 36A 13 -8,-2.1 -8,-2.3 -2,-0.3 2,-0.2 -0.971 18.2-146.7-113.0 113.1 19.3 -17.5 28.1 45 74 A A E - D 0 35A 0 -39,-2.9 2,-0.4 -2,-0.6 -10,-0.2 -0.587 14.2-171.5 -78.9 142.2 18.1 -18.2 24.5 46 75 A S E - D 0 34A 1 -12,-2.3 -12,-2.3 -2,-0.2 2,-0.4 -0.998 8.3-152.4-134.1 137.3 18.9 -15.9 21.6 47 76 A N E + D 0 33A 0 173,-1.9 2,-0.2 -2,-0.4 -14,-0.2 -0.845 19.8 159.8-111.5 142.1 17.4 -16.1 18.1 48 77 A G E - D 0 32A 0 -16,-2.3 -16,-1.8 -2,-0.4 2,-0.3 -0.725 31.8-102.5-137.5-168.1 18.6 -15.2 14.7 49 78 A L E -ED 60 31A 0 11,-2.0 11,-2.7 -18,-0.3 2,-0.4 -0.891 12.2-161.9-126.9 154.2 17.7 -16.1 11.1 50 79 A I E -ED 59 30A 0 -20,-2.5 -20,-2.6 -2,-0.3 2,-0.4 -0.998 19.2-171.5-128.9 126.5 18.9 -18.3 8.2 51 80 A V E -ED 58 29A 0 7,-2.8 7,-2.8 -2,-0.4 2,-0.5 -0.986 15.7-144.3-126.1 127.1 17.5 -17.5 4.7 52 81 A R E +E 57 0A 112 -24,-2.4 2,-0.4 -2,-0.4 5,-0.2 -0.796 17.0 179.9 -87.2 131.1 17.9 -19.4 1.5 53 82 A D E > -E 56 0A 54 3,-3.0 3,-0.8 -2,-0.5 2,-0.2 -0.805 60.0 -69.2-129.8 85.9 18.2 -17.2 -1.6 54 83 A G T 3 S- 0 0 50 -2,-0.4 -1,-0.1 1,-0.2 0, 0.0 -0.479 118.5 -3.4 65.0-125.7 18.6 -19.6 -4.6 55 84 A G T 3 S+ 0 0 55 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.162 128.5 58.6 -88.1 19.8 22.0 -21.3 -4.5 56 85 A R E < -E 53 0A 59 -3,-0.8 -3,-3.0 26,-0.2 2,-0.3 -0.938 68.8-133.7-145.2 162.8 23.2 -19.4 -1.4 57 86 A V E -Ef 52 84A 0 26,-2.5 28,-2.8 -2,-0.3 29,-0.7 -0.916 11.4-157.0-120.3 144.7 22.3 -18.8 2.3 58 87 A L E -Ef 51 86A 0 -7,-2.8 -7,-2.8 -2,-0.3 2,-0.4 -0.959 9.6-151.6-122.1 141.5 22.2 -15.5 4.3 59 88 A V E -Ef 50 87A 2 27,-2.0 29,-2.5 -2,-0.4 2,-0.5 -0.926 6.6-158.7-119.1 139.3 22.5 -15.3 8.0 60 89 A V E -Ef 49 88A 0 -11,-2.7 -11,-2.0 -2,-0.4 29,-0.2 -0.984 67.1 -8.9-115.9 118.1 21.1 -12.7 10.5 61 90 A D S S- 0 0 0 27,-2.7 -1,-0.2 -2,-0.5 36,-0.2 0.532 70.6-111.4 74.3 143.5 23.0 -12.6 13.8 62 91 A T - 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