==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 20-OCT-10 3PBR . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR S.HAN . 498 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22640.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 336 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 95 19.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 28 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 123 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.8 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 4 2 1 1 2 0 3 1 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 5 1 3 0 1 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 5 3 0 0 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 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 54 A R 0 0 184 0, 0.0 141,-2.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -41.2 20.5 -41.3 -35.3 2 55 A H E -A 141 0A 98 139,-0.2 2,-0.4 137,-0.0 139,-0.2 -0.979 360.0-166.5-127.8 139.7 18.0 -41.0 -32.4 3 56 A I E -A 140 0A 13 137,-2.4 137,-2.0 -2,-0.4 2,-0.1 -0.994 29.9-122.8-119.6 122.5 14.9 -39.0 -31.8 4 57 A A E -A 139 0A 63 -2,-0.4 135,-0.3 135,-0.2 -2,-0.0 -0.368 9.9-140.7 -65.4 142.3 13.6 -38.9 -28.2 5 58 A I E -A 138 0A 45 133,-2.4 133,-3.4 153,-0.1 92,-0.1 -0.909 27.0-133.7-103.1 99.4 10.0 -40.0 -27.4 6 59 A P - 0 0 34 0, 0.0 2,-0.3 0, 0.0 154,-0.1 -0.245 17.0-130.6 -58.0 143.2 8.8 -37.5 -24.7 7 60 A A - 0 0 8 127,-0.2 2,-0.3 128,-0.1 91,-0.1 -0.685 25.2 -99.2 -96.4 148.3 7.0 -39.1 -21.7 8 61 A H - 0 0 77 -2,-0.3 155,-3.5 128,-0.1 2,-0.3 -0.514 43.9-127.8 -64.6 124.3 3.7 -37.9 -20.3 9 62 A R - 0 0 1 -2,-0.3 14,-0.5 153,-0.2 125,-0.2 -0.620 30.4 -95.6 -82.4 136.8 4.5 -35.7 -17.3 10 63 A G - 0 0 1 123,-3.3 2,-0.2 -2,-0.3 154,-0.2 -0.130 41.1-108.1 -51.3 140.2 2.8 -36.5 -14.0 11 64 A L - 0 0 54 152,-0.2 155,-3.0 11,-0.1 2,-0.5 -0.533 24.7-148.4 -69.4 135.7 -0.4 -34.6 -13.1 12 65 A I E +Cd 21 166B 0 9,-2.5 8,-3.0 -2,-0.2 9,-2.0 -0.920 24.8 172.0-106.1 123.6 -0.1 -32.0 -10.3 13 66 A T E -Cd 19 167B 12 153,-2.4 155,-2.7 -2,-0.5 157,-0.1 -0.793 34.3-109.4-119.0 167.7 -3.3 -31.6 -8.3 14 67 A D > - 0 0 0 4,-2.1 3,-1.3 -2,-0.3 157,-0.2 -0.160 54.7 -83.0 -77.9-175.3 -4.2 -29.7 -5.1 15 68 A R T 3 S+ 0 0 50 155,-2.6 156,-0.1 1,-0.2 152,-0.1 0.636 132.0 50.4 -64.9 -20.1 -4.9 -31.8 -2.0 16 69 A N T 3 S- 0 0 84 154,-0.3 -1,-0.2 2,-0.1 155,-0.1 0.271 124.8 -97.9-103.5 6.6 -8.6 -32.4 -3.1 17 70 A G S < S+ 0 0 42 -3,-1.3 -2,-0.1 1,-0.3 3,-0.0 0.503 70.9 151.2 88.7 7.8 -7.6 -33.6 -6.6 18 71 A E - 0 0 97 1,-0.1 -4,-2.1 2,-0.0 -1,-0.3 -0.549 53.5-106.3 -70.1 134.4 -8.2 -30.2 -8.4 19 72 A P E +C 13 0B 55 0, 0.0 -6,-0.2 0, 0.0 3,-0.1 -0.440 49.0 158.5 -72.8 127.7 -6.0 -29.9 -11.5 20 73 A L E S+ 0 0 1 -8,-3.0 84,-0.4 1,-0.3 2,-0.3 0.675 72.5 19.0-114.6 -33.8 -3.0 -27.5 -11.2 21 74 A A E S-C 12 0B 0 -9,-2.0 -9,-2.5 81,-0.2 2,-0.4 -0.940 70.0-174.1-145.8 119.1 -0.5 -28.7 -13.9 22 75 A V E -E 101 0C 44 79,-2.6 79,-1.5 -2,-0.3 2,-0.7 -0.969 23.2-137.8-120.5 125.4 -1.7 -30.9 -16.8 23 76 A S E -E 100 0C 7 -14,-0.5 77,-0.2 -2,-0.4 -12,-0.1 -0.711 32.7-171.5 -78.5 111.8 0.5 -32.6 -19.5 24 77 A T E -E 99 0C 42 75,-2.4 75,-2.3 -2,-0.7 73,-0.1 -0.923 26.5-106.4-112.7 132.2 -1.5 -32.0 -22.7 25 78 A P E +E 98 0C 80 0, 0.0 2,-0.3 0, 0.0 73,-0.3 -0.329 43.6 173.4 -59.4 133.8 -0.8 -33.6 -26.1 26 79 A V E -E 97 0C 9 71,-2.8 71,-3.1 51,-0.1 2,-0.5 -0.951 28.7-124.8-134.5 156.6 0.7 -31.2 -28.6 27 80 A T E -EF 96 76C 11 49,-3.6 49,-1.8 -2,-0.3 2,-0.4 -0.934 21.9-166.4-111.3 121.3 2.1 -31.6 -32.2 28 81 A T E -E 95 0C 0 67,-2.8 67,-2.7 -2,-0.5 2,-0.4 -0.857 11.4-142.8-102.1 139.3 5.6 -30.4 -32.9 29 82 A L E +EF 94 73C 0 44,-3.2 43,-3.1 -2,-0.4 44,-1.3 -0.892 22.2 174.6-108.0 135.0 6.9 -30.1 -36.5 30 83 A W E -EF 93 71C 8 63,-2.9 63,-2.9 -2,-0.4 2,-0.3 -0.912 10.4-156.2-131.9 160.8 10.5 -30.9 -37.4 31 84 A A E -EF 92 70C 0 39,-2.5 39,-1.5 -2,-0.3 61,-0.2 -0.980 22.0-133.5-139.4 154.7 12.3 -31.0 -40.7 32 85 A N >> - 0 0 0 59,-2.3 4,-2.7 -2,-0.3 3,-1.6 -0.916 22.3-157.3-101.7 99.2 15.4 -32.6 -42.3 33 86 A P H 3> S+ 0 0 0 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.861 89.6 62.1 -48.7 -37.4 17.0 -29.6 -44.1 34 87 A K H 34 S+ 0 0 38 33,-1.1 114,-0.2 1,-0.2 4,-0.1 0.806 113.8 35.7 -57.6 -33.4 18.8 -32.0 -46.6 35 88 A E H X4 S+ 0 0 46 -3,-1.6 3,-1.7 2,-0.2 4,-0.3 0.869 114.6 55.1 -88.4 -39.1 15.4 -33.2 -47.8 36 89 A L H >< S+ 0 0 0 -4,-2.7 3,-1.8 1,-0.3 -2,-0.2 0.847 98.0 66.7 -58.2 -35.4 13.7 -29.8 -47.5 37 90 A M T 3< S+ 0 0 46 -4,-2.9 3,-0.4 1,-0.3 -1,-0.3 0.645 95.7 55.9 -59.8 -17.5 16.4 -28.4 -49.7 38 91 A T T < S+ 0 0 81 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.486 106.8 49.9 -92.8 -8.4 15.1 -30.5 -52.7 39 92 A A X> + 0 0 3 -3,-1.8 3,-2.5 -4,-0.3 4,-0.5 -0.240 62.9 147.0-125.1 40.9 11.5 -29.0 -52.4 40 93 A K G >4 + 0 0 95 -3,-0.4 3,-1.0 1,-0.3 -1,-0.1 0.772 67.3 65.0 -51.3 -32.3 12.3 -25.2 -52.3 41 94 A E G 34 S+ 0 0 147 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.676 99.0 54.8 -67.0 -17.9 9.0 -24.4 -54.2 42 95 A R G <> S+ 0 0 56 -3,-2.5 4,-1.7 -6,-0.2 3,-0.5 0.686 85.6 86.1 -87.1 -20.7 7.0 -25.7 -51.2 43 96 A W H S+ 0 0 61 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.871 111.6 45.6 -58.9 -38.7 6.5 -20.3 -49.0 45 98 A Q H > S+ 0 0 101 -3,-0.5 4,-2.0 -4,-0.3 -2,-0.2 0.844 116.8 46.8 -67.9 -38.8 3.3 -22.3 -48.3 46 99 A L H X S+ 0 0 0 -4,-1.7 4,-1.8 2,-0.2 6,-0.2 0.971 115.2 44.8 -65.4 -56.0 5.0 -24.0 -45.4 47 100 A A H <>S+ 0 0 0 -4,-3.6 5,-3.2 1,-0.2 -2,-0.2 0.875 115.4 48.8 -53.6 -44.3 6.4 -20.7 -44.0 48 101 A A H ><5S+ 0 0 70 -4,-2.8 3,-1.3 -5,-0.3 -1,-0.2 0.864 108.7 53.3 -65.7 -38.3 2.9 -19.1 -44.6 49 102 A A H 3<5S+ 0 0 56 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.808 110.9 46.6 -65.8 -32.6 1.2 -22.1 -42.8 50 103 A L T 3<5S- 0 0 29 -4,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.233 115.8-117.2 -91.0 8.9 3.5 -21.5 -39.8 51 104 A G T < 5 + 0 0 74 -3,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.767 69.5 142.8 57.8 30.0 2.8 -17.7 -39.9 52 105 A Q < - 0 0 61 -5,-3.2 -1,-0.2 -6,-0.2 2,-0.2 -0.758 60.8 -99.5-104.1 147.9 6.5 -17.1 -40.6 53 106 A D > - 0 0 87 -2,-0.3 4,-3.0 1,-0.1 5,-0.2 -0.480 30.3-132.2 -65.6 128.2 8.2 -14.6 -42.9 54 107 A T H > S+ 0 0 59 1,-0.2 4,-2.5 -2,-0.2 -1,-0.1 0.822 104.6 42.9 -49.0 -44.8 9.1 -16.3 -46.2 55 108 A K H > S+ 0 0 145 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.882 113.8 49.1 -74.0 -43.6 12.7 -14.9 -46.2 56 109 A L H > S+ 0 0 120 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.903 115.0 47.5 -63.4 -38.3 13.4 -15.5 -42.5 57 110 A F H X S+ 0 0 0 -4,-3.0 4,-2.1 2,-0.2 -2,-0.2 0.965 113.3 46.1 -66.4 -52.3 12.1 -19.0 -43.1 58 111 A A H X S+ 0 0 26 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.901 111.7 52.2 -55.8 -46.2 14.2 -19.6 -46.3 59 112 A D H X S+ 0 0 83 -4,-2.9 4,-3.0 1,-0.2 -1,-0.2 0.916 108.5 51.5 -56.4 -45.7 17.4 -18.1 -44.6 60 113 A R H X S+ 0 0 79 -4,-1.9 4,-0.6 2,-0.2 -1,-0.2 0.920 112.5 44.4 -58.2 -48.5 16.9 -20.5 -41.7 61 114 A I H >< S+ 0 0 0 -4,-2.1 3,-1.1 2,-0.2 4,-0.3 0.942 115.6 47.5 -62.2 -48.0 16.6 -23.6 -44.0 62 115 A E H >< S+ 0 0 84 -4,-2.9 3,-1.2 1,-0.3 -2,-0.2 0.904 110.3 52.4 -59.4 -42.6 19.6 -22.4 -46.1 63 116 A Q H 3< S+ 0 0 149 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.601 117.4 39.3 -67.9 -15.4 21.7 -21.7 -43.0 64 117 A N T X< S+ 0 0 33 -3,-1.1 3,-2.9 -4,-0.6 -1,-0.2 0.234 76.5 124.4-119.0 11.3 21.0 -25.3 -41.7 65 118 A A T < S+ 0 0 21 -3,-1.2 -28,-0.1 1,-0.3 -2,-0.1 0.596 76.2 49.4 -48.7 -22.4 21.2 -27.1 -45.2 66 119 A E T 3 S+ 0 0 167 -4,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.418 95.0 93.9-100.5 0.7 23.9 -29.6 -43.8 67 120 A R < - 0 0 156 -3,-2.9 -33,-1.1 1,-0.1 3,-0.1 -0.501 61.1-153.8 -89.7 159.0 21.8 -30.5 -40.7 68 121 A E S S+ 0 0 66 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.501 77.7 36.3-112.0 -7.4 19.5 -33.5 -40.4 69 122 A F + 0 0 59 -37,-0.1 2,-0.3 -5,-0.1 -1,-0.3 -0.956 56.7 155.2-151.2 128.1 17.1 -32.2 -37.8 70 123 A I E -F 31 0C 6 -39,-1.5 -39,-2.5 -2,-0.3 2,-0.3 -0.968 40.6-117.3-144.1 147.4 15.7 -28.7 -37.0 71 124 A Y E -F 30 0C 78 -2,-0.3 -41,-0.3 -41,-0.2 3,-0.1 -0.706 23.4-176.0 -83.7 138.6 12.4 -27.7 -35.2 72 125 A L E S- 0 0 9 -43,-3.1 2,-0.3 1,-0.4 -42,-0.2 0.842 71.6 -16.2 -96.3 -49.4 9.9 -25.8 -37.4 73 126 A V E -F 29 0C 36 -44,-1.3 -44,-3.2 3,-0.0 -1,-0.4 -0.977 62.9-150.7-154.5 145.0 7.3 -25.1 -34.7 74 127 A R E + 0 0 68 -2,-0.3 -46,-0.2 -46,-0.2 -47,-0.1 -0.934 69.1 22.8-121.4 145.0 6.6 -26.6 -31.2 75 128 A G E + 0 0 11 -2,-0.3 -47,-0.2 1,-0.2 -1,-0.1 0.605 69.6 154.8 82.5 19.6 3.3 -27.0 -29.3 76 129 A L E -F 27 0C 29 -49,-1.8 -49,-3.6 -3,-0.1 -1,-0.2 -0.336 51.1-100.6 -70.6 159.9 0.6 -26.9 -32.0 77 130 A T > - 0 0 68 -51,-0.2 4,-2.6 1,-0.1 3,-0.3 -0.382 37.7-105.9 -71.9 158.8 -2.8 -28.6 -31.4 78 131 A P H > S+ 0 0 60 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.908 122.5 50.4 -52.5 -41.2 -3.1 -32.1 -33.0 79 132 A E H > S+ 0 0 164 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.830 111.6 46.2 -64.5 -39.7 -5.5 -30.6 -35.7 80 133 A Q H > S+ 0 0 108 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.936 113.7 49.8 -67.2 -47.2 -3.1 -27.8 -36.5 81 134 A G H X S+ 0 0 2 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.860 110.6 49.7 -58.1 -41.6 -0.2 -30.2 -36.7 82 135 A E H X S+ 0 0 127 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.888 105.8 57.9 -64.1 -43.3 -2.2 -32.6 -39.0 83 136 A G H < S+ 0 0 41 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.819 110.2 41.8 -57.3 -40.7 -3.1 -29.7 -41.3 84 137 A V H >< S+ 0 0 14 -4,-1.5 3,-1.9 2,-0.2 5,-0.4 0.897 113.5 51.9 -75.0 -43.5 0.6 -28.8 -42.0 85 138 A I H >< S+ 0 0 59 -4,-1.9 3,-1.6 1,-0.3 -2,-0.2 0.841 100.8 65.8 -60.8 -29.6 1.6 -32.5 -42.3 86 139 A A T 3< S+ 0 0 59 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.524 84.1 72.5 -69.8 -9.7 -1.3 -32.7 -44.8 87 140 A L T < S- 0 0 39 -3,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.635 98.0-137.1 -79.6 -15.1 0.7 -30.3 -47.2 88 141 A K < + 0 0 146 -3,-1.6 -2,-0.1 -4,-0.2 -3,-0.1 0.852 33.0 177.3 60.5 41.0 3.1 -33.3 -48.0 89 142 A V > - 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0 0 9 -2,-0.3 3,-1.0 -81,-0.2 -81,-0.2 -0.898 9.8-170.2-114.0 90.3 -2.0 -24.5 -15.6 103 156 A P T 3 S+ 0 0 80 0, 0.0 -83,-0.1 0, 0.0 -1,-0.1 0.715 87.6 44.9 -58.4 -27.4 -5.8 -24.5 -15.0 104 157 A A T > S+ 0 0 21 -84,-0.4 3,-1.5 1,-0.2 5,-0.2 0.555 90.3 177.3 -92.4 -10.5 -5.7 -22.4 -11.9 105 158 A G G X + 0 0 10 -3,-1.0 3,-1.1 1,-0.2 -1,-0.2 -0.170 60.4 8.2 53.3-125.9 -3.2 -20.0 -13.5 106 159 A E G > S+ 0 0 60 1,-0.2 3,-0.8 2,-0.2 4,-0.3 0.699 114.8 77.3 -63.6 -20.6 -2.1 -16.9 -11.5 107 160 A V G < S+ 0 0 20 -3,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.818 116.6 12.9 -59.4 -34.8 -3.9 -18.1 -8.3 108 161 A V G <> S+ 0 0 5 -3,-1.1 4,-2.4 -4,-0.1 5,-0.4 -0.024 89.0 131.4-133.0 28.7 -1.1 -20.6 -7.5 109 162 A A H <> S+ 0 0 2 -3,-0.8 4,-2.6 1,-0.2 -2,-0.1 0.884 73.7 41.1 -53.7 -53.4 1.6 -19.5 -9.9 110 163 A H H 4 S+ 0 0 11 -4,-0.3 -1,-0.2 2,-0.2 15,-0.2 0.889 115.7 49.9 -67.6 -38.6 4.6 -19.4 -7.6 111 164 A A H 4 S+ 0 0 1 98,-0.3 14,-2.1 1,-0.2 -2,-0.2 0.951 120.6 34.1 -65.0 -48.3 3.8 -22.6 -5.7 112 165 A V H < S- 0 0 4 -4,-2.4 14,-2.2 12,-0.2 -2,-0.2 0.904 89.8-177.9 -73.6 -41.8 3.3 -24.7 -8.8 113 166 A G < - 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