==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-OCT-10 3P98 . COMPND 2 MOLECULE: BETA-LACTAMASE TEM-72; . SOURCE 2 ORGANISM_SCIENTIFIC: MORGANELLA MORGANII; . AUTHOR J.D.DOCQUIER,M.BENVENUTI,V.CALDERONE,G.M.ROSSOLINI,S.MANGANI . 526 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20935.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 370 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 15.0 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 8 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 182 34.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.5 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 0 0 0 0 0 0 3 3 2 2 2 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 4 0 2 0 0 3 1 2 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 . 3 1 0 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 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 26 A H >> 0 0 86 0, 0.0 4,-1.6 0, 0.0 3,-1.5 0.000 360.0 360.0 360.0 131.3 11.8 16.4 -33.3 2 27 A P H 3> + 0 0 78 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.792 360.0 62.1 -49.9 -34.6 13.1 15.2 -36.7 3 28 A E H 3> S+ 0 0 94 2,-0.2 4,-1.7 1,-0.2 256,-0.1 0.807 103.7 49.8 -66.1 -26.2 16.7 15.6 -35.3 4 29 A T H <> S+ 0 0 1 -3,-1.5 4,-1.4 2,-0.2 -1,-0.2 0.827 109.8 49.1 -76.3 -37.4 15.8 12.8 -32.7 5 30 A L H X S+ 0 0 35 -4,-1.6 4,-3.0 2,-0.2 -2,-0.2 0.892 110.2 53.8 -59.7 -40.8 14.4 10.6 -35.6 6 31 A V H X S+ 0 0 58 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.895 107.9 48.2 -61.2 -44.4 17.7 11.4 -37.3 7 32 A K H X S+ 0 0 28 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.830 112.6 49.3 -65.8 -28.4 19.7 10.2 -34.2 8 33 A V H X S+ 0 0 0 -4,-1.4 4,-1.8 2,-0.2 -2,-0.2 0.920 111.5 48.1 -77.5 -44.0 17.4 7.0 -34.1 9 34 A K H X S+ 0 0 112 -4,-3.0 4,-2.0 2,-0.2 -2,-0.2 0.894 110.1 52.5 -56.7 -46.3 18.1 6.4 -37.9 10 35 A D H X S+ 0 0 54 -4,-2.7 4,-3.2 1,-0.2 5,-0.2 0.854 106.2 57.2 -54.8 -37.8 21.9 6.9 -37.3 11 36 A A H X S+ 0 0 0 -4,-1.3 4,-2.8 2,-0.2 5,-0.2 0.911 103.8 48.9 -68.1 -41.6 21.5 4.3 -34.5 12 37 A E H X>S+ 0 0 29 -4,-1.8 4,-2.0 2,-0.2 5,-1.2 0.955 113.9 49.8 -51.5 -51.4 20.1 1.7 -36.9 13 38 A D H ><5S+ 0 0 132 -4,-2.0 3,-0.5 1,-0.2 -2,-0.2 0.960 114.7 41.0 -53.3 -59.9 23.0 2.5 -39.2 14 39 A K H 3<5S+ 0 0 113 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.830 121.9 40.7 -66.0 -34.1 25.7 2.3 -36.5 15 40 A L H 3<5S- 0 0 10 -4,-2.8 227,-0.6 -5,-0.2 228,-0.5 0.687 96.9-133.6 -85.1 -16.2 24.3 -0.8 -34.8 16 41 A G T <<5S+ 0 0 62 -4,-2.0 2,-0.3 -3,-0.5 -3,-0.2 0.929 73.3 95.0 58.3 46.9 23.3 -2.7 -38.0 17 42 A A S -A 232 0A 24 5,-3.2 4,-1.9 -2,-0.4 207,-0.2 -0.609 25.3-152.7 -67.8 124.6 3.3 13.2 -23.9 26 51 A L T 4 S+ 0 0 12 205,-2.1 -1,-0.1 -2,-0.4 206,-0.1 0.922 85.9 43.3 -71.3 -48.2 2.2 11.7 -20.6 27 52 A N T 4 S+ 0 0 111 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.910 128.2 27.2 -58.9 -49.0 -0.5 14.1 -19.5 28 53 A S T 4 S- 0 0 63 2,-0.1 -2,-0.2 1,-0.0 -1,-0.2 0.683 93.9-133.1 -95.9 -20.6 -2.3 14.4 -22.8 29 54 A G < + 0 0 24 -4,-1.9 2,-0.2 1,-0.3 -3,-0.1 0.365 51.3 149.1 81.7 -3.5 -1.4 11.1 -24.5 30 55 A K - 0 0 121 -6,-0.1 -5,-3.2 1,-0.1 2,-0.5 -0.442 48.5-127.6 -71.9 132.1 -0.3 12.6 -27.8 31 56 A I E -B 24 0A 29 264,-0.4 -7,-0.3 -7,-0.2 264,-0.1 -0.697 24.9-175.0 -81.1 124.4 2.4 10.7 -29.6 32 57 A L E - 0 0 53 -9,-3.0 2,-0.3 -2,-0.5 -8,-0.2 0.712 65.3 -3.6 -94.8 -24.1 5.2 13.2 -30.4 33 58 A E E +B 23 0A 39 -10,-1.3 -10,-2.1 -29,-0.0 -1,-0.4 -0.961 64.0 179.0-164.0 144.6 7.4 11.0 -32.5 34 59 A S E -B 22 0A 41 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.985 9.6-178.2-153.4 164.8 7.5 7.3 -33.5 35 60 A F E S-B 21 0A 38 -14,-1.3 -14,-2.6 -2,-0.3 -2,-0.0 -0.857 80.5 -8.0-166.0 118.9 9.6 4.9 -35.6 36 61 A R S > S+ 0 0 78 -2,-0.3 3,-1.8 -16,-0.2 123,-0.2 0.822 77.7 165.8 52.5 39.0 8.8 1.2 -36.2 37 62 A P T 3 + 0 0 20 0, 0.0 122,-2.0 0, 0.0 123,-0.4 0.745 69.1 43.9 -58.9 -23.9 6.0 1.6 -33.6 38 63 A E T 3 S+ 0 0 4 357,-0.3 359,-2.1 120,-0.1 2,-0.3 0.217 87.4 108.2-108.8 14.9 4.2 -1.7 -34.6 39 64 A E S < S- 0 0 12 -3,-1.8 2,-0.2 357,-0.2 120,-0.1 -0.671 70.5-117.9 -83.6 141.6 7.3 -4.0 -34.8 40 65 A R + 0 0 12 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.602 35.0 173.8 -78.4 141.4 7.9 -6.7 -32.2 41 66 A F E -E 156 0B 2 115,-2.0 115,-1.8 -2,-0.2 2,-0.2 -0.968 41.4 -91.6-136.0 154.5 11.0 -6.5 -30.0 42 67 A P E -E 155 0B 11 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.457 26.6-150.0 -64.8 131.2 12.1 -8.6 -26.9 43 68 A M > + 0 0 2 111,-2.5 3,-2.0 93,-0.2 112,-0.1 0.869 32.3 167.9 -66.6 -38.1 10.9 -7.0 -23.8 44 69 A M G > S- 0 0 1 110,-0.6 3,-1.7 100,-0.4 4,-0.1 -0.237 70.8 -12.1 52.5-142.6 13.9 -8.4 -21.8 45 70 A S G > S+ 0 0 9 167,-0.3 3,-1.3 1,-0.3 -1,-0.3 0.481 120.1 81.4 -61.4 -14.4 14.0 -6.7 -18.4 46 71 A T G X> S+ 0 0 0 -3,-2.0 3,-1.1 1,-0.3 4,-0.6 0.720 79.2 73.5 -68.4 -17.4 11.6 -3.9 -19.2 47 72 A F H X> S+ 0 0 0 -3,-1.7 4,-2.4 1,-0.2 3,-0.7 0.771 76.5 77.2 -62.0 -27.3 8.8 -6.4 -18.4 48 73 A K H <> S+ 0 0 0 -3,-1.3 4,-2.2 1,-0.3 -1,-0.2 0.740 89.5 56.5 -62.8 -23.9 9.6 -6.2 -14.6 49 74 A V H <> S+ 0 0 0 -3,-1.1 4,-1.6 -4,-0.2 -1,-0.3 0.875 108.8 45.5 -69.7 -41.5 7.7 -2.9 -14.5 50 75 A L H S+ 0 0 68 -4,-1.4 5,-2.1 -3,-0.2 6,-1.4 0.887 109.3 55.2 -70.5 -34.3 -3.4 -7.4 -6.5 59 84 A V H ><5S+ 0 0 35 -4,-2.4 3,-0.9 1,-0.2 -2,-0.2 0.937 106.1 50.4 -63.0 -46.2 -2.4 -5.3 -3.5 60 85 A D H 3<5S+ 0 0 58 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.849 112.1 46.6 -58.8 -39.7 -5.2 -2.8 -4.3 61 86 A A H 3<5S- 0 0 69 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.502 115.7-115.1 -82.0 -5.7 -7.8 -5.7 -4.6 62 87 A G T <<5S+ 0 0 49 -3,-0.9 -3,-0.2 -4,-0.8 -2,-0.1 0.592 88.7 114.2 79.7 14.1 -6.5 -7.2 -1.3 63 88 A Q S - 0 0 102 -2,-0.3 3,-1.3 1,-0.1 29,-0.4 -0.998 16.6-142.0-135.2 135.5 0.0 -7.4 0.6 66 91 A L T 3 S+ 0 0 25 -2,-0.4 29,-3.0 1,-0.3 30,-0.4 0.779 101.3 55.7 -68.5 -28.9 3.3 -5.7 0.2 67 92 A G T 3 S+ 0 0 47 27,-0.2 -1,-0.3 26,-0.2 2,-0.0 0.496 76.5 119.1 -80.3 -7.2 4.4 -6.7 3.7 68 93 A R < - 0 0 103 -3,-1.3 26,-1.8 25,-0.1 2,-0.4 -0.395 61.6-133.1 -65.7 134.7 4.0 -10.4 3.1 69 94 A R E -G 93 0C 115 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.758 15.2-156.8 -91.6 134.4 7.3 -12.3 3.5 70 95 A I E -G 92 0C 23 22,-3.7 22,-2.2 -2,-0.4 2,-0.4 -0.924 1.8-157.0-112.2 132.4 8.4 -14.9 0.9 71 96 A H + 0 0 126 -2,-0.5 2,-0.2 20,-0.2 17,-0.1 -0.894 20.5 165.8-107.8 137.5 10.8 -17.6 1.7 72 97 A Y - 0 0 15 -2,-0.4 2,-0.2 15,-0.3 19,-0.1 -0.780 23.6-118.5-139.9 178.3 12.8 -19.3 -1.1 73 98 A S > - 0 0 65 -2,-0.2 3,-2.6 1,-0.0 4,-0.4 -0.791 31.4 -96.0-128.0 167.8 15.9 -21.6 -1.5 74 99 A Q G > S+ 0 0 125 1,-0.3 3,-1.7 -2,-0.2 -1,-0.0 0.847 119.0 60.9 -46.1 -48.2 19.4 -21.7 -3.0 75 100 A N G 3 S+ 0 0 127 1,-0.3 -1,-0.3 -3,-0.0 0, 0.0 0.465 93.9 63.4 -63.6 -7.3 18.0 -23.5 -6.1 76 101 A D G < S+ 0 0 58 -3,-2.6 2,-0.5 2,-0.1 -1,-0.3 0.544 79.0 105.4 -88.2 -14.5 15.7 -20.5 -7.0 77 102 A L < + 0 0 37 -3,-1.7 2,-0.2 -4,-0.4 3,-0.1 -0.579 50.2 177.3 -68.9 119.5 18.8 -18.4 -7.5 78 103 A V - 0 0 39 -2,-0.5 30,-0.3 1,-0.2 29,-0.2 -0.743 45.9 -57.6-117.8 167.0 19.4 -17.8 -11.3 79 104 A E S S+ 0 0 151 -2,-0.2 28,-0.2 1,-0.1 -1,-0.2 -0.072 117.9 23.6 -53.5 141.8 22.1 -15.7 -12.9 80 105 A Y + 0 0 117 1,-0.1 27,-2.6 27,-0.1 28,-0.3 0.999 68.1 144.1 66.2 77.2 22.1 -12.1 -11.8 81 106 A S > + 0 0 6 25,-0.2 4,-1.6 26,-0.2 5,-0.2 -0.548 11.0 165.0-141.2 61.7 20.4 -12.0 -8.4 82 107 A P T 4 S+ 0 0 30 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.812 80.1 27.0 -57.0 -37.3 22.3 -9.3 -6.5 83 108 A V T >4 S+ 0 0 38 2,-0.1 3,-1.4 17,-0.1 4,-0.2 0.891 117.0 54.9 -94.5 -47.0 19.7 -8.8 -3.7 84 109 A T G >4 S+ 0 0 0 1,-0.3 3,-1.4 2,-0.2 7,-0.1 0.805 99.3 63.5 -58.7 -30.1 17.9 -12.2 -3.5 85 110 A E G >< S+ 0 0 99 -4,-1.6 3,-0.5 1,-0.3 -1,-0.3 0.792 97.4 57.7 -70.0 -22.3 21.1 -14.1 -3.0 86 111 A K G < S+ 0 0 155 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.413 102.0 54.5 -85.7 2.7 21.7 -12.3 0.3 87 112 A H G <> + 0 0 48 -3,-1.4 4,-2.6 -4,-0.2 -15,-0.3 -0.076 56.5 126.7-135.1 38.3 18.5 -13.4 1.9 88 113 A L T <4 S+ 0 0 64 -3,-0.5 -16,-0.2 2,-0.2 -1,-0.1 0.809 88.5 33.7 -53.4 -37.6 18.2 -17.1 1.8 89 114 A T T 4 S+ 0 0 137 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.709 125.2 44.0 -91.4 -17.1 17.7 -17.4 5.6 90 115 A D T 4 S- 0 0 83 1,-0.1 -2,-0.2 -4,-0.1 -1,-0.1 0.778 89.6-151.3-102.9 -39.8 15.8 -14.3 5.9 91 116 A G < - 0 0 0 -4,-2.6 2,-0.3 -7,-0.1 -20,-0.2 -0.154 17.7-102.7 74.7 178.4 13.3 -14.2 3.0 92 117 A M E -G 70 0C 2 -22,-2.2 -22,-3.7 -4,-0.1 2,-0.1 -0.993 19.2-121.0-136.8 141.7 12.0 -11.0 1.3 93 118 A T E > -G 69 0C 14 -2,-0.3 4,-1.5 -24,-0.3 -24,-0.2 -0.482 34.6-111.1 -69.2 152.8 8.7 -9.1 1.6 94 119 A V H > S+ 0 0 0 -26,-1.8 4,-2.2 -29,-0.4 5,-0.2 0.898 122.0 56.0 -50.8 -42.6 6.9 -8.7 -1.7 95 120 A R H > S+ 0 0 110 -29,-3.0 4,-2.1 1,-0.3 -1,-0.2 0.931 106.3 48.9 -60.6 -41.8 7.7 -4.9 -1.5 96 121 A E H > S+ 0 0 78 -30,-0.4 4,-1.9 1,-0.2 -1,-0.3 0.829 108.8 55.5 -65.8 -24.5 11.4 -5.8 -1.2 97 122 A L H X S+ 0 0 0 -4,-1.5 4,-2.5 -3,-0.2 -2,-0.2 0.928 107.4 47.0 -79.9 -36.7 11.0 -8.1 -4.3 98 123 A a H X S+ 0 0 0 -4,-2.2 4,-3.4 2,-0.2 5,-0.3 0.944 111.6 51.3 -63.7 -47.3 9.6 -5.3 -6.5 99 124 A S H X>S+ 0 0 42 -4,-2.1 4,-2.8 1,-0.2 5,-0.6 0.914 113.3 45.2 -55.3 -46.1 12.3 -2.9 -5.4 100 125 A A H X5S+ 0 0 3 -4,-1.9 6,-2.2 3,-0.2 4,-1.2 0.894 114.6 47.4 -63.8 -45.0 14.9 -5.6 -6.3 101 126 A A H X5S+ 0 0 0 -4,-2.5 4,-0.7 4,-0.3 -2,-0.2 0.953 122.9 35.8 -62.5 -50.6 13.3 -6.5 -9.7 102 127 A I H <5S+ 0 0 0 -4,-3.4 -2,-0.2 -5,-0.2 -3,-0.2 0.981 126.1 31.8 -66.3 -58.7 12.9 -2.8 -10.6 103 128 A T H <5S+ 0 0 10 -4,-2.8 87,-2.7 -5,-0.3 88,-0.3 0.760 136.7 22.2 -84.4 -23.5 16.0 -1.0 -9.2 104 129 A M H < - 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