==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-SEP-09 3IXB . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.K.SHOICHET,V.L.THOMAS . 710 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28075.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 508 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 135 19.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.4 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 . 36 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 26.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.7 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 5 0 2 0 3 0 4 2 2 0 2 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 3 9 6 2 0 2 4 2 0 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 . 4 4 0 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 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 4 B A 0 0 67 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 159.2 19.0 -22.3 14.8 2 5 B P >> - 0 0 49 0, 0.0 4,-2.2 0, 0.0 3,-1.0 -0.326 360.0-114.7 -54.5 143.4 18.2 -22.4 11.1 3 6 B Q H 3> S+ 0 0 140 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.817 113.6 59.3 -52.1 -39.4 21.4 -21.7 9.0 4 7 B Q H 3> S+ 0 0 86 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.856 108.4 44.7 -62.6 -35.3 20.0 -18.4 7.6 5 8 B I H <> S+ 0 0 0 -3,-1.0 4,-2.5 2,-0.2 5,-0.3 0.951 114.5 48.0 -72.3 -49.1 19.7 -17.0 11.2 6 9 B N H X S+ 0 0 71 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.899 112.2 52.1 -55.6 -40.9 23.1 -18.3 12.3 7 10 B D H X S+ 0 0 61 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.953 113.1 39.7 -63.1 -54.4 24.6 -16.9 9.1 8 11 B I H X S+ 0 0 14 -4,-1.9 4,-1.3 2,-0.2 5,-0.3 0.879 117.1 50.3 -69.1 -35.1 23.3 -13.3 9.3 9 12 B V H X>S+ 0 0 1 -4,-2.5 4,-2.8 2,-0.2 5,-0.9 0.959 113.8 44.7 -66.1 -48.0 23.9 -13.1 13.1 10 13 B H H <5S+ 0 0 122 -4,-2.6 4,-0.5 -5,-0.3 -2,-0.2 0.900 115.1 48.0 -62.8 -41.0 27.5 -14.3 12.8 11 14 B R H <5S+ 0 0 141 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.751 124.7 31.1 -71.4 -21.1 28.2 -12.0 9.9 12 15 B T H X5S+ 0 0 23 -4,-1.3 4,-1.4 -3,-0.4 -2,-0.2 0.882 124.5 33.8-103.3 -55.0 26.7 -9.0 11.6 13 16 B I H X5S+ 0 0 0 -4,-2.8 4,-2.5 -5,-0.3 5,-0.2 0.901 111.2 59.2 -74.6 -41.3 27.1 -9.3 15.4 14 17 B T H > S+ 0 0 48 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.861 110.8 59.5 -66.9 -33.7 32.3 -8.2 13.7 16 19 B L H X S+ 0 0 8 -4,-1.4 4,-2.4 1,-0.2 -2,-0.2 0.918 104.7 51.0 -55.1 -45.2 30.2 -5.5 15.5 17 20 B I H X>S+ 0 0 12 -4,-2.5 5,-1.6 2,-0.2 4,-0.8 0.907 111.9 45.9 -59.9 -43.1 31.7 -6.9 18.8 18 21 B E H <5S+ 0 0 143 -4,-1.5 3,-0.5 -5,-0.2 -2,-0.2 0.927 113.6 49.5 -67.1 -42.7 35.2 -6.7 17.4 19 22 B Q H <5S+ 0 0 136 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.871 119.9 35.8 -61.4 -39.9 34.7 -3.2 16.0 20 23 B Q H <5S- 0 0 45 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.415 103.4-126.3 -98.9 -1.1 33.2 -1.8 19.3 21 24 B K T <5 + 0 0 165 -4,-0.8 -3,-0.2 -3,-0.5 -4,-0.1 0.876 41.0 179.5 51.8 45.1 35.5 -3.9 21.6 22 25 B I < - 0 0 7 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.620 21.8-154.5 -76.0 122.6 32.5 -5.3 23.5 23 26 B P S S+ 0 0 29 0, 0.0 19,-2.1 0, 0.0 2,-0.3 0.883 74.1 5.7 -67.2 -37.4 33.6 -7.7 26.2 24 27 B G E +A 41 0A 2 17,-0.3 314,-1.8 19,-0.1 2,-0.3 -0.998 65.1 177.2-150.8 146.3 30.4 -9.7 26.3 25 28 B M E -AB 40 337A 0 15,-2.4 15,-2.4 -2,-0.3 2,-0.4 -0.995 12.2-165.5-153.0 142.0 27.2 -9.9 24.4 26 29 B A E -AB 39 336A 0 310,-2.6 310,-3.0 -2,-0.3 2,-0.4 -0.992 13.0-173.3-127.5 138.4 23.9 -11.8 24.3 27 30 B V E -AB 38 335A 0 11,-2.7 11,-2.2 -2,-0.4 2,-0.4 -0.983 8.2-166.3-128.0 139.5 21.5 -11.8 21.4 28 31 B A E -AB 37 334A 0 306,-2.2 306,-2.2 -2,-0.4 2,-0.5 -0.998 4.0-164.7-119.7 135.0 18.1 -13.3 20.9 29 32 B V E -AB 36 333A 0 7,-2.4 7,-2.1 -2,-0.4 2,-0.6 -0.982 7.2-155.5-112.5 126.0 16.4 -13.5 17.5 30 33 B I E +AB 35 332A 0 302,-2.9 302,-2.3 -2,-0.5 2,-0.4 -0.927 19.8 176.6 -98.8 118.9 12.7 -14.2 17.5 31 34 B Y E > S-A 34 0A 37 3,-2.6 3,-2.1 -2,-0.6 300,-0.2 -0.997 70.7 -9.8-131.7 123.9 11.8 -15.8 14.1 32 35 B Q T 3 S- 0 0 124 297,-0.5 299,-0.2 -2,-0.4 -1,-0.2 0.873 130.5 -59.4 50.6 39.6 8.3 -17.0 13.4 33 36 B G T 3 S+ 0 0 29 297,-2.2 -1,-0.3 1,-0.2 298,-0.1 0.355 115.1 113.4 76.6 -5.4 7.7 -16.4 17.1 34 37 B K E < -A 31 0A 135 -3,-2.1 -3,-2.6 296,-0.2 2,-0.3 -0.819 63.0-125.7-103.1 139.1 10.4 -18.8 18.3 35 38 B P E -A 30 0A 42 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.597 21.0-172.7 -89.7 142.9 13.5 -17.6 20.1 36 39 B Y E -A 29 0A 54 -7,-2.1 -7,-2.4 -2,-0.3 2,-0.3 -0.995 14.3-146.2-130.0 141.1 17.1 -18.4 19.2 37 40 B Y E -A 28 0A 69 -2,-0.4 2,-0.4 -9,-0.2 -9,-0.2 -0.807 15.1-178.0-119.6 147.0 20.1 -17.4 21.4 38 41 B F E -A 27 0A 25 -11,-2.2 -11,-2.7 -2,-0.3 2,-0.4 -0.999 7.4-171.8-142.0 134.3 23.6 -16.3 20.7 39 42 B T E +A 26 0A 69 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.973 5.1 179.6-133.6 149.3 26.4 -15.5 23.2 40 43 B W E -A 25 0A 51 -15,-2.4 -15,-2.4 -2,-0.4 11,-0.1 -0.998 44.2 -24.0-142.7 142.5 29.9 -14.1 23.1 41 44 B G E S-A 24 0A 45 -2,-0.3 10,-2.0 -17,-0.2 2,-0.4 -0.155 86.4 -22.9 72.4-150.7 32.7 -13.2 25.5 42 45 B Y E -I 50 0B 91 -19,-2.1 3,-0.2 8,-0.3 296,-0.1 -0.878 19.0-165.8-118.2 135.6 32.6 -12.5 29.2 43 46 B A E S+ 0 0 8 6,-2.3 155,-2.3 -2,-0.4 2,-0.4 0.795 102.0 23.9 -72.4 -36.8 30.1 -11.2 31.7 44 47 B D E >S-I 49 0B 17 5,-1.6 5,-2.2 153,-0.2 4,-0.5 -0.953 70.2-167.0-136.5 110.9 33.1 -10.6 34.1 45 48 B I T > 5S+ 0 0 72 -2,-0.4 3,-0.8 -3,-0.2 -1,-0.1 0.925 87.3 49.6 -66.1 -48.4 36.5 -10.2 32.5 46 49 B A T 3 5S+ 0 0 92 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.878 119.1 37.9 -61.1 -41.8 38.6 -10.6 35.7 47 50 B K T 3 5S- 0 0 149 2,-0.1 -1,-0.3 3,-0.0 -2,-0.2 0.465 105.0-129.3 -85.3 -3.2 36.8 -13.8 36.7 48 51 B K T < 5 + 0 0 139 -3,-0.8 -3,-0.2 -4,-0.5 -2,-0.1 0.914 45.9 168.2 46.3 47.8 36.6 -15.0 33.1 49 52 B Q E < -I 44 0B 97 -5,-2.2 -6,-2.3 3,-0.0 -5,-1.6 -0.837 29.2-132.1 -87.9 119.8 32.9 -15.6 33.7 50 53 B P E -I 42 0B 66 0, 0.0 -8,-0.3 0, 0.0 2,-0.3 -0.360 19.0-104.8 -70.9 150.4 31.2 -16.3 30.3 51 54 B V + 0 0 6 -10,-2.0 2,-0.3 -26,-0.1 -12,-0.0 -0.596 51.5 174.3 -63.5 133.1 28.0 -14.7 29.1 52 55 B T > - 0 0 39 -2,-0.3 3,-1.6 143,-0.1 172,-0.4 -0.813 51.8 -92.5-132.8 176.0 25.3 -17.3 29.3 53 56 B Q T 3 S+ 0 0 78 -2,-0.3 172,-1.0 1,-0.3 173,-0.3 0.667 127.6 54.8 -62.5 -15.9 21.5 -17.4 28.9 54 57 B Q T 3 S+ 0 0 89 169,-0.1 2,-0.3 170,-0.1 -1,-0.3 0.406 79.4 118.9 -96.6 -5.5 21.4 -16.7 32.7 55 58 B T < - 0 0 3 -3,-1.6 2,-0.5 141,-0.1 169,-0.5 -0.500 57.3-140.1 -70.7 126.6 23.6 -13.5 32.6 56 59 B L B -j 196 0C 0 139,-2.9 141,-2.4 -2,-0.3 2,-0.3 -0.762 20.6-172.2 -86.8 128.9 21.8 -10.3 33.8 57 60 B F E -K 222 0D 1 165,-2.9 165,-2.3 -2,-0.5 2,-0.4 -0.909 30.8-107.8-113.8 149.6 22.5 -7.2 31.8 58 61 B E E -K 221 0D 3 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.621 25.6-161.5 -72.2 124.9 21.5 -3.6 32.7 59 62 B L > - 0 0 0 161,-2.8 3,-1.9 -2,-0.4 262,-0.2 0.661 15.4-172.3 -82.8 -17.5 18.8 -2.6 30.3 60 63 B G G > S- 0 0 0 158,-0.5 3,-2.7 160,-0.5 160,-0.4 -0.316 72.1 -1.8 55.4-138.4 19.1 1.1 30.8 61 64 B S G > S+ 0 0 14 254,-0.4 3,-1.7 1,-0.3 4,-0.3 0.574 116.3 81.9 -66.0 -8.5 16.3 3.0 29.0 62 65 B V G X> S+ 0 0 0 -3,-1.9 3,-1.6 1,-0.3 4,-0.7 0.801 80.3 73.4 -59.6 -22.3 14.9 -0.3 27.6 63 66 B S H X> S+ 0 0 0 -3,-2.7 4,-2.1 1,-0.3 3,-0.7 0.804 79.7 71.8 -55.7 -32.0 13.4 -0.2 31.2 64 67 B K H <> S+ 0 0 0 -3,-1.7 4,-2.3 153,-0.4 -1,-0.3 0.748 89.7 59.2 -58.8 -27.4 11.1 2.6 29.9 65 68 B T H <> S+ 0 0 0 -3,-1.6 4,-2.2 -4,-0.3 -1,-0.3 0.871 105.7 47.6 -69.0 -36.3 9.2 -0.1 27.9 66 69 B F H S+ 0 0 3 -4,-1.8 5,-2.4 2,-0.2 6,-0.9 0.852 109.6 50.6 -65.2 -37.9 -3.0 0.5 35.3 75 78 B I H ><5S+ 0 0 11 -4,-2.1 3,-1.8 4,-0.2 -2,-0.2 0.938 109.4 49.7 -61.2 -47.5 -5.1 2.2 32.6 76 79 B A H 3<5S+ 0 0 16 -4,-2.3 584,-0.3 1,-0.3 -2,-0.2 0.844 106.8 56.2 -64.0 -33.1 -6.7 -1.1 31.7 77 80 B R T 3<5S- 0 0 107 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.492 115.2-118.1 -72.5 -6.5 -7.4 -1.7 35.4 78 81 B G T < 5S+ 0 0 53 -3,-1.8 -3,-0.2 2,-0.2 -2,-0.1 0.711 83.4 118.9 73.0 21.8 -9.3 1.6 35.5 79 82 B E S - 0 0 55 -2,-0.3 3,-1.4 4,-0.1 22,-0.3 -0.994 18.2-138.2-131.0 141.7 -6.3 7.8 32.9 82 85 B L T 3 S+ 0 0 11 -2,-0.4 22,-2.6 1,-0.3 23,-0.3 0.719 104.9 61.8 -69.9 -20.6 -3.8 9.4 30.6 83 86 B S T 3 S+ 0 0 24 571,-0.3 -1,-0.3 20,-0.2 570,-0.2 0.552 84.0 104.6 -77.6 -10.5 -6.2 12.4 30.3 84 87 B D S < S- 0 0 26 -3,-1.4 19,-2.2 1,-0.1 20,-0.2 -0.492 80.5-102.1 -79.0 144.3 -6.0 13.1 34.0 85 88 B P B >> -M 102 0E 67 0, 0.0 3,-1.0 0, 0.0 4,-0.5 -0.272 24.1-124.3 -53.4 141.9 -4.0 16.0 35.5 86 89 B T H >> S+ 0 0 0 15,-2.5 3,-1.3 12,-0.3 4,-0.8 0.878 112.1 62.3 -52.7 -39.9 -0.7 15.1 37.1 87 90 B T H 34 S+ 0 0 37 14,-0.3 -1,-0.2 1,-0.3 6,-0.2 0.729 85.6 72.8 -65.1 -25.5 -2.1 16.7 40.3 88 91 B K H <4 S+ 0 0 130 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.872 110.9 30.3 -54.0 -36.2 -4.9 14.2 40.6 89 92 B Y H << S+ 0 0 26 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.487 128.7 41.4-105.4 -8.3 -2.3 11.6 41.7 90 93 B W >< + 0 0 37 -4,-0.8 3,-2.0 3,-0.1 -1,-0.2 -0.660 65.9 174.7-135.1 80.5 0.1 14.0 43.3 91 94 B P T 3 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.796 76.9 62.4 -61.3 -29.6 -2.1 16.4 45.2 92 95 B E T 3 S+ 0 0 107 1,-0.1 2,-1.7 -3,-0.1 3,-0.2 0.598 78.3 90.5 -70.6 -12.7 0.9 18.1 46.8 93 96 B L < + 0 0 0 -3,-2.0 -1,-0.1 1,-0.2 -3,-0.1 -0.593 51.6 148.0 -82.4 82.9 2.1 19.2 43.3 94 97 B T + 0 0 97 -2,-1.7 -1,-0.2 3,-0.0 5,-0.1 0.491 14.4 126.4-101.2 -7.6 0.2 22.5 43.5 95 98 B A > - 0 0 18 -3,-0.2 3,-1.9 1,-0.1 4,-0.2 -0.268 65.9-120.7 -67.9 144.8 2.4 24.9 41.5 96 99 B K G > S+ 0 0 175 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.704 104.3 68.3 -61.3 -26.4 0.6 26.8 38.7 97 100 B Q G 3 S+ 0 0 28 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.625 91.7 64.4 -70.6 -10.7 2.8 25.6 35.8 98 101 B W G X S+ 0 0 2 -3,-1.9 3,-2.2 2,-0.1 2,-0.4 0.580 71.7 109.4 -89.3 -12.4 1.4 22.0 36.3 99 102 B N T < S+ 0 0 121 -3,-1.4 3,-0.1 1,-0.3 -5,-0.0 -0.543 87.6 20.8 -66.8 121.2 -2.2 23.1 35.4 100 103 B G T 3 S+ 0 0 52 -2,-0.4 2,-0.7 1,-0.3 -1,-0.3 0.291 93.0 118.6 100.7 -9.4 -2.7 21.4 32.0 101 104 B I < - 0 0 1 -3,-2.2 -15,-2.5 40,-0.1 -14,-0.3 -0.833 44.9-173.0 -95.4 116.6 0.0 18.8 32.3 102 105 B T B > -M 85 0E 21 -2,-0.7 4,-1.8 -17,-0.3 3,-0.2 -0.508 41.4-100.5-104.0 170.4 -1.5 15.3 32.1 103 106 B L H > S+ 0 0 0 -19,-2.2 4,-2.7 -22,-0.3 5,-0.2 0.865 122.1 60.7 -57.6 -36.1 -0.2 11.8 32.6 104 107 B L H > S+ 0 0 10 -22,-2.6 4,-1.8 -20,-0.2 6,-0.3 0.939 103.4 50.4 -53.8 -47.6 -0.1 11.5 28.8 105 108 B H H >>S+ 0 0 23 -23,-0.3 5,-2.1 1,-0.2 6,-0.7 0.916 111.9 46.6 -60.4 -43.8 2.4 14.4 28.7 106 109 B L H ><5S+ 0 0 0 -4,-1.8 3,-0.9 1,-0.2 -1,-0.2 0.927 112.9 49.4 -63.0 -44.2 4.6 12.8 31.4 107 110 B A H 3<5S+ 0 0 0 -4,-2.7 160,-0.6 1,-0.2 -1,-0.2 0.781 118.1 38.4 -66.4 -28.1 4.5 9.3 29.7 108 111 B T H 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.209 109.4-112.1-113.7 13.0 5.4 10.7 26.2 109 112 B Y T <<5S+ 0 0 2 -3,-0.9 37,-2.4 -4,-0.5 4,-0.3 0.747 84.6 117.1 65.3 27.4 8.0 13.4 27.1 110 113 B T < + 0 0 0 -5,-2.1 32,-3.0 -6,-0.3 33,-0.4 0.118 27.3 110.6-113.4 21.9 5.6 16.2 26.0 111 114 B A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.682 101.9 -84.8 -71.9 -16.1 5.1 18.1 29.3 112 115 B G S S- 0 0 0 32,-0.4 26,-2.2 -3,-0.2 27,-1.3 0.715 89.9 -31.0 115.4 40.3 7.0 21.0 27.9 113 116 B G + 0 0 12 31,-0.3 23,-0.1 -4,-0.3 3,-0.1 0.785 65.9 175.4 92.4 31.6 10.7 20.3 28.5 114 117 B L - 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