==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-APR-07 2UYX . COMPND 2 MOLECULE: BETA-LACTAMASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR L.I.LARRULL,S.M.FABIANE,J.M.KOWALSKI,B.BENNETT,B.J.SUTTON, A . 218 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10084.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 147 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 20.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 14 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 21.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.4 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 1 0 0 2 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 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 PARALLEL BRIDGES PER LADDER . 1 0 3 0 1 2 0 1 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 . 0 0 0 0 1 1 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 32 A K 0 0 133 0, 0.0 2,-0.2 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0 29.1 -3.4 3.9 61.9 2 33 A T - 0 0 71 13,-0.1 13,-2.4 12,-0.1 2,-0.4 -0.387 360.0-175.2 -59.8 119.0 -1.2 5.4 64.7 3 34 A V E -A 14 0A 73 -2,-0.2 2,-0.4 11,-0.2 11,-0.2 -0.977 7.6-169.4-120.2 133.6 0.6 8.5 63.4 4 35 A I E -A 13 0A 51 9,-2.5 9,-2.1 -2,-0.4 2,-0.3 -0.989 9.7-173.5-126.2 128.0 3.2 10.5 65.4 5 36 A K E -A 12 0A 132 -2,-0.4 7,-0.2 7,-0.2 2,-0.1 -0.762 22.8-120.2-117.5 158.0 4.5 13.9 64.3 6 37 A N > - 0 0 17 5,-2.2 3,-0.8 -2,-0.3 5,-0.1 -0.451 45.5 -94.1 -83.1 173.3 7.2 16.4 65.3 7 38 A E T 3 S+ 0 0 209 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 0.883 124.8 45.1 -57.7 -45.1 6.2 20.0 66.3 8 39 A T T 3 S- 0 0 104 1,-0.1 -1,-0.3 3,-0.0 -3,-0.0 0.666 106.1-125.0 -74.6 -17.4 6.7 21.5 62.8 9 40 A G S < S+ 0 0 27 -3,-0.8 -2,-0.1 2,-0.2 -1,-0.1 0.387 80.6 117.4 85.9 -0.5 4.9 18.6 61.1 10 41 A T S S+ 0 0 41 1,-0.1 16,-2.4 15,-0.1 2,-0.4 0.613 72.3 43.5 -77.4 -12.4 7.9 18.1 58.9 11 42 A I E + B 0 25A 0 14,-0.2 -5,-2.2 -5,-0.1 2,-0.3 -0.997 66.4 164.2-134.4 128.3 8.6 14.6 60.3 12 43 A S E -AB 5 24A 16 12,-2.4 12,-2.6 -2,-0.4 2,-0.4 -0.975 22.2-153.0-138.2 160.5 6.1 11.8 61.0 13 44 A I E -AB 4 23A 0 -9,-2.1 -9,-2.5 -2,-0.3 2,-0.5 -0.999 11.1-167.0-129.3 129.4 6.0 8.0 61.6 14 45 A S E -AB 3 22A 35 8,-2.6 8,-3.2 -2,-0.4 2,-0.3 -0.975 21.2-126.4-120.4 125.8 2.9 5.9 60.8 15 47 A Q E + B 0 21A 63 -13,-2.4 6,-0.3 -2,-0.5 3,-0.1 -0.513 27.8 173.4 -72.9 131.5 2.6 2.3 62.1 16 48 A L E S- 0 0 61 4,-3.2 2,-0.3 1,-0.4 5,-0.2 0.689 73.2 -19.8 -99.9 -37.5 2.0 -0.5 59.6 17 49 A N E > S- B 0 20A 37 3,-1.9 3,-1.3 0, 0.0 -1,-0.4 -0.944 88.6 -64.6-156.3-178.2 2.3 -3.2 62.2 18 50 A K T 3 S+ 0 0 166 -2,-0.3 3,-0.0 1,-0.3 -3,-0.0 0.753 132.0 14.8 -37.9 -40.5 3.7 -4.0 65.7 19 51 A N T 3 S+ 0 0 48 1,-0.1 20,-2.8 19,-0.0 2,-0.5 0.266 112.7 79.8-128.1 8.2 7.3 -3.5 64.6 20 52 A V E < +BC 17 38A 0 -3,-1.3 -4,-3.2 18,-0.2 -3,-1.9 -0.974 47.9 171.0-129.2 121.7 7.1 -1.7 61.2 21 53 A W E -BC 15 37A 8 16,-2.7 16,-3.1 -2,-0.5 2,-0.5 -0.943 28.4-130.6-124.9 147.9 6.6 2.1 60.7 22 54 A V E -BC 14 36A 3 -8,-3.2 -8,-2.6 -2,-0.3 2,-0.4 -0.847 21.2-153.0 -88.6 132.5 6.8 4.3 57.7 23 55 A H E -BC 13 35A 1 12,-2.0 12,-2.2 -2,-0.5 2,-0.4 -0.892 13.3-174.7-102.4 138.1 8.8 7.5 58.2 24 56 A T E -BC 12 34A 28 -12,-2.6 -12,-2.4 -2,-0.4 2,-0.4 -0.997 2.6-177.0-134.8 129.4 8.0 10.6 56.1 25 57 A E E -BC 11 33A 0 8,-2.0 8,-1.6 -2,-0.4 2,-0.5 -0.976 20.7-132.8-128.5 147.4 9.8 13.9 56.0 26 58 A L E - C 0 32A 59 -16,-2.4 2,-0.3 -2,-0.4 -16,-0.0 -0.831 17.2-166.4 -98.7 121.5 9.2 17.1 54.2 27 59 A G E C 0 31A 11 4,-2.7 4,-2.9 -2,-0.5 55,-0.0 -0.804 360.0 360.0 -98.5 152.0 12.0 18.8 52.3 28 60 A S 0 0 160 -2,-0.3 -2,-0.0 2,-0.2 0, 0.0 -0.801 360.0 360.0 -98.5 360.0 11.6 22.4 51.1 29 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 30 66 A A 0 0 110 0, 0.0 -2,-0.2 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 118.0 6.9 20.9 50.7 31 67 A V E -C 27 0A 70 -4,-2.9 -4,-2.7 2,-0.0 2,-0.2 -0.943 360.0-150.8-125.6 107.9 8.3 17.6 49.2 32 68 A P E -C 26 0A 51 0, 0.0 2,-0.3 0, 0.0 -6,-0.2 -0.527 10.9-171.4 -84.0 147.8 7.7 14.4 51.2 33 69 A S E -C 25 0A 0 -8,-1.6 -8,-2.0 -2,-0.2 2,-0.3 -0.994 10.7-147.2-134.8 136.3 9.9 11.3 51.2 34 70 A N E +C 24 0A 7 167,-2.8 2,-0.2 -2,-0.3 -10,-0.2 -0.797 25.4 151.0-103.7 147.4 9.1 7.8 52.7 35 71 A G E -C 23 0A 0 -12,-2.2 -12,-2.0 -2,-0.3 2,-0.3 -0.791 37.8-100.3-147.2-168.8 11.3 5.2 54.4 36 72 A L E -CD 22 47A 0 11,-1.4 11,-2.3 -14,-0.3 2,-0.4 -0.903 11.2-152.7-120.8 155.4 10.8 2.6 57.1 37 73 A V E -CD 21 46A 0 -16,-3.1 -16,-2.7 -2,-0.3 2,-0.6 -0.998 15.4-162.4-118.6 124.2 11.6 2.2 60.8 38 74 A L E -CD 20 45A 0 7,-3.0 7,-2.2 -2,-0.4 2,-0.9 -0.949 7.8-151.7-111.1 118.0 12.0 -1.4 61.9 39 75 A N E + D 0 44A 26 -20,-2.8 2,-0.2 -2,-0.6 5,-0.2 -0.802 30.9 168.8 -90.0 102.6 11.7 -2.0 65.7 40 76 A T E > - D 0 43A 7 3,-1.8 3,-0.9 -2,-0.9 88,-0.2 -0.655 49.4-109.9-113.3 170.7 13.9 -5.0 66.3 41 77 A S T 3 S+ 0 0 69 86,-0.4 87,-0.2 1,-0.2 3,-0.1 0.656 119.8 49.0 -73.4 -15.7 15.3 -6.8 69.4 42 78 A K T 3 S- 0 0 149 1,-0.4 2,-0.3 85,-0.1 -1,-0.2 0.425 126.8 -77.1-102.3 0.3 18.7 -5.6 68.6 43 79 A G E < -D 40 0A 4 -3,-0.9 -3,-1.8 84,-0.1 -1,-0.4 -0.822 65.2 -41.4 134.2-175.1 17.8 -2.0 67.9 44 80 A L E -De 39 71A 0 26,-3.0 28,-2.7 -2,-0.3 29,-1.1 -0.714 45.8-166.9 -89.8 138.2 16.1 0.2 65.4 45 81 A V E -De 38 73A 0 -7,-2.2 -7,-3.0 -2,-0.4 2,-0.4 -0.991 6.8-155.4-124.2 130.9 16.9 -0.2 61.7 46 82 A L E -De 37 74A 0 27,-2.3 29,-2.6 -2,-0.4 2,-0.7 -0.840 15.1-144.2-103.2 143.2 15.9 2.4 59.1 47 83 A V E S-De 36 75A 0 -11,-2.3 -11,-1.4 -2,-0.4 -24,-0.2 -0.960 81.6 -10.9 -94.9 114.1 15.2 1.9 55.4 48 84 A D - 0 0 1 27,-3.6 -1,-0.1 -2,-0.7 36,-0.1 0.427 67.0-128.4 74.0 146.8 16.6 5.3 54.0 49 85 A S - 0 0 1 34,-2.1 2,-0.2 1,-0.2 35,-0.1 0.309 40.1 -97.8 -92.9-130.1 17.7 8.4 55.9 50 86 A S - 0 0 0 2,-0.2 36,-0.5 31,-0.1 35,-0.3 -0.833 39.2 -69.9-150.0-172.6 16.3 11.8 54.8 51 87 A W S S- 0 0 62 -2,-0.2 2,-0.3 34,-0.2 32,-0.1 0.695 105.9 -6.6 -59.6 -30.1 16.9 15.0 52.7 52 88 A D S > S- 0 0 71 30,-0.1 4,-1.9 34,-0.1 34,-0.2 -0.937 76.3 -92.3-156.1 176.5 19.6 16.4 54.9 53 89 A D H > S+ 0 0 46 32,-0.3 4,-2.5 -2,-0.3 5,-0.2 0.825 117.8 60.2 -67.7 -32.0 21.5 15.9 58.2 54 90 A K H > S+ 0 0 164 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.929 111.1 38.5 -62.8 -47.4 19.1 18.2 60.0 55 91 A L H > S+ 0 0 17 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.851 114.6 55.0 -70.9 -35.2 16.1 16.1 59.3 56 92 A T H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 5,-0.2 0.930 108.0 48.5 -65.7 -43.3 18.1 12.8 59.7 57 93 A K H X S+ 0 0 82 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.902 113.2 47.7 -60.7 -42.4 19.2 13.9 63.2 58 94 A E H X S+ 0 0 61 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.888 111.5 50.3 -71.9 -36.7 15.7 14.8 64.2 59 95 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.934 112.0 47.3 -63.5 -49.3 14.2 11.5 62.8 60 96 A I H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.936 113.2 48.4 -57.1 -48.1 16.8 9.4 64.7 61 97 A E H X S+ 0 0 99 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.888 110.6 51.9 -66.8 -34.6 16.2 11.4 68.0 62 98 A M H X S+ 0 0 33 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.941 114.9 39.9 -64.1 -48.9 12.4 11.0 67.6 63 99 A V H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.3 0.857 112.9 54.5 -74.4 -35.6 12.5 7.2 67.1 64 100 A E H X>S+ 0 0 25 -4,-2.7 4,-1.5 -5,-0.2 5,-0.7 0.931 112.8 44.3 -61.7 -43.7 15.2 6.5 69.7 65 102 A K H <5S+ 0 0 167 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.940 117.9 43.1 -64.2 -49.1 13.1 8.3 72.3 66 103 A K H <5S+ 0 0 102 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.934 123.7 34.3 -63.4 -49.9 9.8 6.7 71.3 67 104 A F H <5S- 0 0 25 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.578 99.3-133.1 -88.5 -10.9 11.1 3.1 70.9 68 105 A Q T <5S+ 0 0 153 -4,-1.5 2,-0.3 -5,-0.3 -3,-0.2 0.901 71.6 87.6 59.1 44.7 13.7 3.3 73.7 69 106 A K S > S- 0 0 43 -2,-0.9 4,-2.4 1,-0.1 3,-1.8 -0.841 78.5-106.5-110.0 160.6 20.0 10.7 45.8 81 119 A A H 3> S+ 0 0 35 -2,-0.3 4,-2.2 1,-0.3 5,-0.2 0.796 114.7 60.8 -53.0 -42.0 19.6 13.3 48.5 82 120 A S H 34 S+ 0 0 8 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.740 119.2 29.1 -60.1 -22.9 16.2 12.1 49.8 83 121 A R H <4 S+ 0 0 0 -3,-1.8 -34,-2.1 -32,-0.1 -2,-0.2 0.783 135.3 25.0-105.0 -38.7 17.8 8.7 50.7 84 122 A I H >< S+ 0 0 0 -4,-2.4 3,-2.3 -35,-0.1 4,-0.2 0.384 85.9 106.2-114.4 0.4 21.5 9.5 51.4 85 123 A G T 3< S+ 0 0 7 -4,-2.2 3,-0.3 -5,-0.4 -32,-0.3 0.751 82.6 50.7 -58.2 -25.3 21.3 13.2 52.5 86 124 A G T 3> S+ 0 0 0 -36,-0.5 4,-1.9 -34,-0.2 3,-0.4 0.199 73.6 113.7 -98.9 17.8 21.8 12.2 56.2 87 125 A I H <> S+ 0 0 3 -3,-2.3 4,-2.7 1,-0.2 5,-0.2 0.856 72.4 56.2 -59.9 -40.4 25.0 10.0 55.6 88 126 A K H > S+ 0 0 103 -3,-0.3 4,-2.4 -4,-0.2 -1,-0.2 0.910 109.1 48.4 -53.9 -45.7 27.3 12.4 57.5 89 127 A T H > S+ 0 0 1 -3,-0.4 4,-1.5 2,-0.2 -2,-0.2 0.903 111.3 48.9 -65.1 -42.1 25.1 12.0 60.6 90 128 A L H <>S+ 0 0 0 -4,-1.9 5,-2.7 1,-0.2 4,-0.5 0.959 113.3 47.4 -62.9 -46.8 24.9 8.2 60.3 91 129 A K H ><5S+ 0 0 103 -4,-2.7 3,-1.0 1,-0.2 -2,-0.2 0.901 111.3 48.5 -64.1 -43.2 28.7 7.9 60.0 92 130 A E H 3<5S+ 0 0 107 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.779 112.4 50.1 -71.4 -22.8 29.6 10.3 62.8 93 131 A R T 3<5S- 0 0 94 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.422 116.0-110.7 -90.6 -0.7 27.1 8.5 65.2 94 133 A G T < 5 + 0 0 64 -3,-1.0 2,-0.5 -4,-0.5 -3,-0.2 0.792 65.9 150.6 73.4 27.0 28.4 5.0 64.4 95 134 A I < - 0 0 10 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.3 -0.835 48.7-123.2 -90.1 124.5 25.2 4.0 62.5 96 135 A K E -f 73 0A 118 -24,-2.1 -22,-2.9 -2,-0.5 2,-0.7 -0.585 20.8-156.1 -74.5 127.7 26.0 1.4 59.8 97 136 A A E -f 74 0A 5 -2,-0.3 19,-3.2 -24,-0.2 20,-0.3 -0.887 10.8-161.1-109.4 100.1 24.9 2.6 56.4 98 137 A H E +f 75 0A 14 -24,-3.0 -22,-2.8 -2,-0.7 2,-0.3 -0.537 23.8 143.3 -82.2 146.6 24.3 -0.3 54.1 99 138 A S - 0 0 0 -2,-0.2 20,-2.9 -24,-0.2 19,-0.4 -0.966 50.8 -87.5-164.0 167.7 24.2 0.1 50.3 100 139 A T B > -g 119 0B 12 -24,-0.4 4,-2.1 -2,-0.3 17,-0.3 -0.405 43.9-109.3 -72.4 166.0 25.2 -1.7 47.1 101 140 A A H > S+ 0 0 57 18,-0.7 4,-2.4 16,-0.3 5,-0.2 0.894 121.3 54.4 -60.3 -41.1 28.8 -1.1 45.8 102 141 A L H > S+ 0 0 45 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.941 106.8 49.3 -62.7 -47.1 27.2 0.9 42.9 103 142 A T H > S+ 0 0 0 1,-0.2 4,-2.9 41,-0.2 -1,-0.2 0.924 110.8 51.9 -56.0 -43.6 25.3 3.2 45.3 104 143 A A H X S+ 0 0 4 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.931 111.0 45.1 -64.0 -42.9 28.4 3.8 47.3 105 144 A E H X S+ 0 0 117 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.889 112.8 50.7 -72.3 -30.9 30.5 4.8 44.3 106 145 A L H X S+ 0 0 22 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.918 109.7 52.6 -66.9 -41.9 27.7 7.0 43.0 107 146 A A H <>S+ 0 0 0 -4,-2.9 5,-3.0 -5,-0.2 -2,-0.2 0.935 111.6 44.9 -51.1 -51.8 27.6 8.6 46.4 108 147 A K H ><5S+ 0 0 137 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.896 110.6 54.5 -62.9 -42.5 31.3 9.3 46.2 109 148 A K H 3<5S+ 0 0 168 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.877 109.9 47.3 -57.1 -42.6 31.0 10.6 42.7 110 149 A N T 3<5S- 0 0 103 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.284 123.3-104.5 -87.1 11.2 28.4 13.1 43.8 111 150 A G T < 5S+ 0 0 69 -3,-1.6 2,-0.2 1,-0.3 -3,-0.2 0.705 76.1 132.4 77.9 20.3 30.5 14.2 46.8 112 167 A Y < - 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