==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-MAY-03 1PI4 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.A.ROTH,G.MINASOV,P.J.FOCIA,B.K.SHOICHET . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28355.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 509 71.1 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 . 133 18.6 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 . 37 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 194 27.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.9 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 3 2 2 1 2 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 . 4 8 6 2 0 3 3 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 A A 0 0 96 0, 0.0 2,-0.1 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 159.8 23.0 -20.7 35.4 2 5 A P >> - 0 0 54 0, 0.0 4,-2.2 0, 0.0 3,-0.7 -0.455 360.0-129.7 -61.3 137.3 24.2 -19.4 38.8 3 6 A Q H 3> S+ 0 0 144 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.823 104.4 60.7 -60.5 -32.3 21.2 -18.0 40.5 4 7 A Q H 3> S+ 0 0 104 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.904 109.6 43.2 -63.4 -37.5 22.8 -14.7 41.4 5 8 A I H <> S+ 0 0 1 -3,-0.7 4,-2.4 2,-0.2 5,-0.3 0.952 113.2 51.4 -72.8 -44.6 23.3 -14.0 37.6 6 9 A N H X S+ 0 0 60 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.940 113.7 45.5 -53.6 -50.2 19.8 -15.2 36.7 7 10 A D H X S+ 0 0 39 -4,-3.0 4,-2.8 2,-0.2 5,-0.2 0.932 113.0 44.8 -65.3 -47.3 18.3 -12.9 39.3 8 11 A I H X S+ 0 0 32 -4,-2.1 4,-1.5 -5,-0.2 5,-0.3 0.919 115.5 49.5 -68.1 -34.4 20.1 -9.7 38.7 9 12 A V H X S+ 0 0 0 -4,-2.4 4,-3.1 -5,-0.2 5,-0.4 0.977 116.2 40.4 -67.4 -51.0 19.7 -10.0 34.9 10 13 A H H X S+ 0 0 65 -4,-2.5 4,-2.1 -5,-0.3 -2,-0.2 0.914 114.9 51.4 -64.6 -38.5 16.0 -10.7 35.0 11 14 A R H < S+ 0 0 173 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.768 119.2 38.1 -71.0 -20.6 15.3 -8.1 37.8 12 15 A T H X S+ 0 0 8 -4,-1.5 4,-1.2 -3,-0.3 -2,-0.2 0.881 120.1 41.9 -92.8 -45.3 17.2 -5.4 35.8 13 16 A I H X S+ 0 0 0 -4,-3.1 4,-2.9 -5,-0.3 5,-0.2 0.862 104.6 61.0 -76.1 -36.6 16.2 -6.2 32.3 14 17 A T H X S+ 0 0 70 -4,-2.1 4,-2.0 -5,-0.4 -1,-0.2 0.946 109.0 43.4 -58.8 -46.3 12.5 -7.0 32.7 15 18 A P H > S+ 0 0 68 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.885 112.6 54.9 -66.8 -33.2 11.7 -3.5 34.0 16 19 A L H X S+ 0 0 11 -4,-1.2 4,-2.8 1,-0.2 5,-0.2 0.948 107.9 48.2 -62.0 -47.7 14.0 -2.0 31.3 17 20 A I H X>S+ 0 0 30 -4,-2.9 5,-1.6 1,-0.2 4,-0.9 0.906 114.3 46.8 -60.1 -40.4 12.0 -3.7 28.5 18 21 A E H <5S+ 0 0 158 -4,-2.0 3,-0.5 -5,-0.2 -2,-0.2 0.951 114.5 46.0 -66.6 -49.1 8.7 -2.6 30.0 19 22 A Q H <5S+ 0 0 136 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.902 122.2 35.3 -61.3 -43.4 9.8 1.0 30.5 20 23 A Q H <5S- 0 0 29 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.467 101.5-129.2 -93.2 -0.9 11.4 1.4 27.0 21 24 A K T <5 - 0 0 165 -4,-0.9 -3,-0.2 -3,-0.5 -4,-0.1 0.926 38.3-178.5 52.2 50.6 8.8 -0.8 25.2 22 25 A I < - 0 0 9 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.685 21.5-152.5 -80.2 128.5 11.6 -2.9 23.6 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.5 0, 0.0 2,-0.3 0.888 74.0 1.0 -70.5 -37.7 10.2 -5.6 21.3 24 27 A G E +A 41 0A 1 17,-0.3 314,-1.7 19,-0.1 2,-0.3 -0.997 64.9 178.9-151.3 147.2 13.0 -8.1 21.7 25 28 A M E -AB 40 337A 0 15,-2.2 15,-2.4 -2,-0.3 2,-0.4 -0.999 12.2-163.6-151.6 146.9 16.3 -8.3 23.5 26 29 A A E -AB 39 336A 0 310,-2.7 310,-3.1 -2,-0.3 2,-0.4 -0.989 13.3-172.9-128.6 140.5 19.3 -10.6 24.1 27 30 A V E -AB 38 335A 0 11,-2.7 11,-2.2 -2,-0.4 2,-0.4 -0.993 7.2-168.4-133.2 140.6 21.8 -10.3 26.9 28 31 A A E -AB 37 334A 0 306,-2.2 306,-2.2 -2,-0.4 2,-0.5 -0.992 3.9-164.0-124.6 135.5 25.0 -12.1 27.7 29 32 A V E -AB 36 333A 0 7,-2.5 7,-2.1 -2,-0.4 2,-0.6 -0.984 8.1-154.1-113.8 130.1 26.8 -11.9 30.9 30 33 A I E +AB 35 332A 0 302,-2.8 302,-2.2 -2,-0.5 2,-0.5 -0.940 19.7 179.7-102.6 118.8 30.5 -13.1 30.9 31 34 A Y E > -AB 34 331A 54 3,-2.7 3,-2.3 -2,-0.6 300,-0.2 -0.991 69.2 -15.8-130.3 121.6 31.3 -14.2 34.5 32 35 A Q T 3 S- 0 0 133 298,-0.6 299,-0.2 297,-0.5 -1,-0.1 0.839 130.5 -56.2 53.2 34.0 34.8 -15.5 35.4 33 36 A G T 3 S+ 0 0 30 297,-1.6 -1,-0.3 1,-0.2 298,-0.1 0.270 115.4 110.3 89.7 -19.8 35.1 -15.9 31.7 34 37 A K E < -A 31 0A 117 -3,-2.3 -3,-2.7 198,-0.0 2,-0.3 -0.753 62.6-127.9 -92.3 141.1 32.0 -18.1 31.0 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.680 18.3-168.8 -94.1 145.4 29.0 -16.7 29.1 36 39 A Y E -A 29 0A 47 -7,-2.1 -7,-2.5 -2,-0.3 2,-0.3 -1.000 14.8-150.5-129.7 129.8 25.4 -16.9 30.3 37 40 A Y E +A 28 0A 57 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.776 16.2 178.0-112.1 149.1 22.6 -16.0 27.9 38 41 A F E -A 27 0A 16 -11,-2.2 -11,-2.7 -2,-0.3 2,-0.3 -0.997 5.4-173.7-145.3 139.7 19.1 -14.5 28.2 39 42 A T E -A 26 0A 54 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.977 2.7-177.9-139.5 153.6 16.5 -13.6 25.7 40 43 A W E -A 25 0A 40 -15,-2.4 -15,-2.2 -2,-0.3 11,-0.1 -0.996 43.5 -18.2-145.0 145.8 13.1 -11.9 25.6 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.128 87.3 -17.2 70.3-149.1 10.4 -11.0 23.2 42 45 A Y E -I 50 0B 107 -19,-2.5 3,-0.3 8,-0.3 296,-0.2 -0.849 17.8-174.1-120.9 133.3 10.4 -10.8 19.4 43 46 A A E S+ 0 0 7 6,-2.2 155,-2.9 -2,-0.4 2,-0.4 0.765 101.4 19.5 -78.7 -33.6 12.9 -10.6 16.6 44 47 A D E > -I 49 0B 20 5,-1.8 5,-2.0 153,-0.2 -1,-0.3 -0.909 67.8-169.5-142.2 106.3 10.0 -10.2 14.2 45 48 A I T > 5S+ 0 0 81 -2,-0.4 3,-1.3 -3,-0.3 -1,-0.1 0.950 86.5 49.0 -62.1 -50.2 6.7 -9.1 15.7 46 49 A A T 3 5S+ 0 0 83 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.879 118.3 38.6 -59.9 -43.0 4.5 -9.7 12.6 47 50 A K T 3 5S- 0 0 150 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.305 107.0-126.0 -91.1 6.6 5.9 -13.2 12.0 48 51 A K T < 5 + 0 0 151 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.799 50.1 161.6 53.6 38.1 6.0 -14.0 15.7 49 52 A Q E < -I 44 0B 96 -5,-2.0 -6,-2.2 1,-0.0 -5,-1.8 -0.772 30.9-137.2 -91.5 125.7 9.7 -15.0 15.6 50 53 A P E -I 42 0B 72 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.378 21.1-101.4 -78.2 156.5 11.2 -15.0 19.1 51 54 A V + 0 0 5 -10,-2.3 2,-0.2 -26,-0.1 -12,-0.1 -0.641 51.2 174.4 -72.4 134.2 14.6 -13.6 20.0 52 55 A T > - 0 0 42 -2,-0.4 3,-1.3 143,-0.1 172,-0.3 -0.756 50.5 -94.2-130.5 176.5 17.1 -16.6 20.3 53 56 A Q T 3 S+ 0 0 67 1,-0.2 172,-1.0 -2,-0.2 171,-0.1 0.608 126.8 52.8 -68.9 -10.7 20.8 -17.0 20.9 54 57 A Q T 3 S+ 0 0 94 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.372 80.7 119.3-103.5 -1.2 21.1 -17.2 17.0 55 58 A T < - 0 0 2 -3,-1.3 169,-0.5 141,-0.1 2,-0.4 -0.453 59.7-135.2 -68.7 134.7 19.2 -13.9 16.3 56 59 A L B -j 196 0C 2 139,-2.4 141,-2.3 -2,-0.2 2,-0.3 -0.770 22.4-172.7 -92.7 132.9 21.2 -11.3 14.4 57 60 A F E -K 222 0D 2 165,-2.6 165,-2.2 -2,-0.4 2,-0.5 -0.912 31.2-109.8-119.3 148.4 21.0 -7.7 15.7 58 61 A E E -K 221 0D 5 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.690 25.3-159.7 -76.2 125.4 22.5 -4.5 14.0 59 62 A L > - 0 0 0 161,-2.7 3,-2.0 -2,-0.5 262,-0.2 0.645 16.4-171.4 -82.1 -15.9 25.3 -3.4 16.3 60 63 A G G > S- 0 0 0 158,-0.5 3,-2.6 160,-0.5 160,-0.4 -0.299 71.0 -1.7 57.6-140.4 25.4 0.1 15.0 61 64 A S G > S+ 0 0 15 254,-0.5 3,-1.8 1,-0.3 4,-0.3 0.552 115.8 82.1 -63.6 -9.6 28.4 2.0 16.4 62 65 A V G X> S+ 0 0 0 -3,-2.0 3,-1.9 1,-0.3 4,-0.7 0.787 78.7 75.6 -61.8 -20.5 29.5 -1.0 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.6 4,-2.0 1,-0.3 3,-0.6 0.792 77.8 72.7 -56.4 -27.6 31.0 -1.9 15.0 64 67 A K H <> S+ 0 0 0 -3,-1.8 4,-2.5 153,-0.4 -1,-0.3 0.762 87.5 61.1 -61.5 -25.3 33.6 0.7 15.7 65 68 A T H <> S+ 0 0 0 -3,-1.9 4,-2.1 -4,-0.3 -1,-0.2 0.889 105.5 47.0 -68.5 -35.5 35.2 -1.7 18.2 66 69 A F H S+ 0 0 3 -4,-1.9 5,-2.1 2,-0.2 6,-0.9 0.870 109.5 49.4 -66.8 -37.1 47.2 -3.7 10.8 75 78 A I H ><5S+ 0 0 13 -4,-2.0 3,-1.6 1,-0.2 -2,-0.2 0.948 110.8 50.2 -63.9 -45.9 49.6 -1.7 13.0 76 79 A A H 3<5S+ 0 0 20 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.822 107.4 54.1 -62.6 -32.4 50.8 -5.0 14.5 77 80 A R T 3<5S- 0 0 108 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.562 115.5-118.1 -77.1 -8.0 51.4 -6.4 11.0 78 81 A G T < 5S+ 0 0 65 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.610 81.9 120.6 80.7 12.4 53.5 -3.4 10.2 79 82 A E S - 0 0 71 -2,-0.3 3,-1.8 4,-0.1 22,-0.3 -0.990 18.2-136.5-130.0 137.5 51.5 3.4 11.8 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.4 1,-0.3 23,-0.3 0.743 107.5 60.3 -65.2 -22.1 49.1 5.6 13.7 83 86 A S T 3 S+ 0 0 30 576,-0.3 -1,-0.3 20,-0.2 575,-0.2 0.531 82.2 111.2 -79.4 -6.3 51.7 8.4 13.5 84 87 A D S < S- 0 0 6 -3,-1.8 19,-2.2 1,-0.1 20,-0.3 -0.386 77.2-112.9 -69.8 136.8 51.4 8.2 9.6 85 88 A P B > -M 102 0E 58 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.498 24.1-119.2 -68.4 151.1 49.8 11.3 8.0 86 89 A T G >> S+ 0 0 0 15,-2.6 3,-1.5 12,-0.3 4,-1.0 0.859 111.6 65.2 -56.5 -38.5 46.4 10.4 6.3 87 90 A T G 34 S+ 0 0 44 14,-0.4 -1,-0.3 11,-0.3 6,-0.1 0.691 84.4 72.2 -63.5 -17.7 47.9 11.5 2.9 88 91 A K G <4 S+ 0 0 111 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.876 111.0 31.3 -63.2 -33.5 50.4 8.6 3.0 89 92 A Y T <4 S+ 0 0 28 -3,-1.5 -2,-0.2 -4,-0.5 -1,-0.2 0.552 131.9 34.2-100.2 -11.9 47.4 6.3 2.3 90 93 A W >< + 0 0 27 -4,-1.0 3,-2.2 1,-0.1 -1,-0.2 -0.579 62.3 171.1-143.3 75.2 45.3 8.7 0.3 91 94 A P T 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.831 74.5 72.0 -53.7 -33.5 47.6 10.9 -1.7 92 95 A E T 3 S+ 0 0 109 1,-0.2 2,-2.1 -3,-0.1 3,-0.2 0.648 72.9 90.3 -60.3 -16.5 44.6 12.3 -3.6 93 96 A L < + 0 0 1 -3,-2.2 -1,-0.2 1,-0.2 5,-0.1 -0.463 50.8 152.5 -81.5 71.4 43.7 14.3 -0.4 94 97 A T + 0 0 103 -2,-2.1 -1,-0.2 3,-0.0 -2,-0.1 0.555 21.4 118.9 -81.6 -13.2 45.7 17.3 -1.5 95 98 A A > - 0 0 23 -3,-0.2 3,-1.9 1,-0.1 4,-0.2 -0.311 69.6-123.6 -61.4 140.3 43.8 20.0 0.3 96 99 A K G > S+ 0 0 176 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.682 101.4 72.0 -61.4 -23.7 46.0 21.9 2.8 97 100 A Q G 3 S+ 0 0 41 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.707 88.8 67.4 -66.5 -15.9 43.8 21.4 5.9 98 101 A W G X S+ 0 0 1 -3,-1.9 3,-2.1 2,-0.1 -12,-0.3 0.616 70.8 110.5 -79.5 -11.7 45.0 17.8 5.8 99 102 A N T < S+ 0 0 116 -3,-1.7 3,-0.1 1,-0.3 -5,-0.0 -0.456 88.0 15.7 -64.1 125.7 48.6 18.6 6.6 100 103 A G T 3 S+ 0 0 48 1,-0.2 2,-0.7 -2,-0.2 -1,-0.3 0.361 92.2 123.4 93.9 -9.0 49.2 17.4 10.1 101 104 A I < - 0 0 1 -3,-2.1 -15,-2.6 40,-0.1 -14,-0.4 -0.802 42.4-172.2 -91.2 117.9 46.2 15.0 10.3 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-1.9 -17,-0.3 3,-0.2 -0.496 40.8-101.9-103.3 171.5 47.3 11.5 11.1 103 106 A L H > S+ 0 0 0 -19,-2.2 4,-2.8 -22,-0.3 5,-0.2 0.871 122.2 60.2 -59.2 -35.9 45.7 8.1 11.3 104 107 A L H > S+ 0 0 5 -22,-2.4 4,-1.7 -20,-0.3 6,-0.3 0.931 103.6 50.1 -56.9 -45.7 45.7 8.5 15.1 105 108 A H H 4>S+ 0 0 21 -23,-0.3 5,-2.0 1,-0.2 6,-0.7 0.922 111.9 47.3 -62.3 -42.0 43.5 11.6 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.9 3,-1.0 1,-0.2 -1,-0.2 0.936 112.3 49.5 -62.4 -44.4 41.0 9.9 12.4 107 110 A A H 3<5S+ 0 0 1 -4,-2.8 160,-0.6 1,-0.2 -1,-0.2 0.763 118.3 38.4 -68.1 -22.5 40.8 6.8 14.7 108 111 A T T 3<5S- 0 0 0 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.210 108.8-111.6-117.0 13.3 40.2 8.9 17.9 109 112 A Y T < 5S+ 0 0 2 -3,-1.0 37,-2.2 -4,-0.5 4,-0.3 0.741 84.8 115.7 65.4 29.3 37.9 11.7 16.6 110 113 A T < + 0 0 0 -5,-2.0 32,-2.9 -6,-0.3 33,-0.4 0.133 28.5 110.3-116.8 21.4 40.6 14.3 17.1 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.651 102.4 -81.3 -72.0 -13.5 41.2 15.5 13.5 112 115 A G S S- 0 0 0 32,-0.4 26,-1.6 -3,-0.2 27,-1.2 0.651 89.8 -38.1 119.0 30.7 39.6 18.9 14.1 113 116 A G - 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