==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 20-OCT-10 3PBQ . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR S.HAN . 493 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22662.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 333 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 . 92 18.7 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 . 29 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 120 24.3 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 1 0 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 . 7 2 2 3 0 1 1 1 1 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 . 3 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 53 A V 0 0 96 0, 0.0 144,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -62.7 -20.0 -37.6 37.0 2 54 A R + 0 0 133 1,-0.4 141,-2.4 142,-0.1 2,-0.4 0.727 360.0 23.1-111.6 -46.7 -20.5 -41.1 35.4 3 55 A H E -A 142 0A 97 139,-0.2 2,-0.4 137,-0.0 -1,-0.4 -0.984 60.1-169.5-127.1 137.1 -18.2 -41.0 32.3 4 56 A I E -A 141 0A 15 137,-2.4 137,-2.9 -2,-0.4 2,-0.0 -0.999 28.6-120.1-125.5 124.8 -15.2 -38.8 31.7 5 57 A A E -A 140 0A 62 -2,-0.4 135,-0.3 135,-0.2 150,-0.0 -0.311 10.7-139.2 -64.6 145.9 -13.7 -38.8 28.2 6 58 A I E -A 139 0A 46 133,-2.5 133,-2.6 90,-0.0 92,-0.1 -0.940 30.1-128.1-103.1 104.0 -10.1 -39.9 27.6 7 59 A P - 0 0 37 0, 0.0 2,-0.3 0, 0.0 148,-0.1 -0.227 20.0-133.8 -54.7 142.7 -8.7 -37.3 25.0 8 60 A A - 0 0 11 127,-0.2 2,-0.3 128,-0.1 91,-0.1 -0.753 23.7-101.1 -99.6 147.8 -7.1 -38.9 21.9 9 61 A H - 0 0 74 -2,-0.3 149,-3.3 128,-0.1 2,-0.3 -0.504 42.0-130.6 -63.7 123.1 -3.7 -37.7 20.4 10 62 A R - 0 0 2 -2,-0.3 14,-0.5 147,-0.2 125,-0.2 -0.635 30.4 -93.5 -84.9 140.0 -4.6 -35.5 17.4 11 63 A G - 0 0 1 123,-3.0 2,-0.2 -2,-0.3 148,-0.2 -0.151 40.2-110.6 -53.5 139.9 -2.8 -36.3 14.1 12 64 A L - 0 0 55 146,-0.2 149,-2.7 11,-0.1 2,-0.5 -0.547 24.6-147.3 -70.9 138.1 0.3 -34.4 13.3 13 65 A I E +Cd 22 161B 0 9,-2.3 8,-3.0 147,-0.2 9,-1.9 -0.944 24.4 174.8-104.4 127.6 0.0 -31.9 10.4 14 66 A T E -Cd 20 162B 11 147,-2.5 149,-3.0 -2,-0.5 151,-0.1 -0.798 32.7-108.6-119.6 168.8 3.3 -31.5 8.4 15 67 A D > - 0 0 0 4,-2.0 3,-1.7 -2,-0.3 151,-0.2 -0.168 56.1 -81.3 -80.0-175.7 4.2 -29.6 5.2 16 68 A R T 3 S+ 0 0 45 149,-2.8 150,-0.1 1,-0.3 146,-0.1 0.679 132.4 49.0 -63.7 -19.4 4.8 -31.7 2.1 17 69 A N T 3 S- 0 0 85 148,-0.3 -1,-0.3 2,-0.1 149,-0.1 0.152 124.5 -96.9-106.0 10.6 8.4 -32.5 3.2 18 70 A G S < S+ 0 0 41 -3,-1.7 -2,-0.1 1,-0.3 3,-0.0 0.502 70.6 152.0 85.6 9.0 7.5 -33.5 6.7 19 71 A E - 0 0 101 1,-0.1 -4,-2.0 2,-0.0 -1,-0.3 -0.506 53.9-104.7 -71.1 134.8 8.2 -30.2 8.5 20 72 A P E +C 14 0B 54 0, 0.0 -6,-0.2 0, 0.0 85,-0.2 -0.438 49.9 158.4 -70.2 129.5 6.0 -29.9 11.6 21 73 A L E S+ 0 0 1 -8,-3.0 2,-0.3 1,-0.3 84,-0.2 0.671 71.7 17.6-118.7 -31.6 3.0 -27.5 11.3 22 74 A A E S-C 13 0B 0 -9,-1.9 -9,-2.3 81,-0.2 2,-0.4 -0.935 71.0-174.1-146.2 118.9 0.5 -28.6 14.0 23 75 A V E -E 102 0C 45 79,-2.8 79,-1.9 -2,-0.3 2,-0.6 -0.975 22.2-138.5-122.8 130.8 1.7 -30.8 16.9 24 76 A S E -E 101 0C 6 -14,-0.5 77,-0.2 -2,-0.4 -12,-0.1 -0.739 29.6-171.1 -85.2 115.0 -0.5 -32.4 19.6 25 77 A T E -E 100 0C 49 75,-2.6 75,-2.5 -2,-0.6 73,-0.1 -0.947 26.1-110.9-114.8 129.5 1.6 -32.0 22.8 26 78 A P E +E 99 0C 76 0, 0.0 2,-0.3 0, 0.0 73,-0.2 -0.270 42.0 174.8 -59.9 137.4 0.7 -33.7 26.2 27 79 A V E -E 98 0C 11 71,-2.9 71,-2.6 51,-0.1 2,-0.5 -0.918 29.6-118.8-136.2 160.4 -0.4 -31.1 28.8 28 80 A T E -EF 97 77C 17 49,-3.8 49,-1.6 -2,-0.3 2,-0.4 -0.943 24.8-166.6-110.3 125.7 -1.8 -31.6 32.4 29 81 A T E -E 96 0C 0 67,-2.9 67,-3.1 -2,-0.5 2,-0.5 -0.877 9.8-145.9-108.2 137.1 -5.3 -30.4 33.2 30 82 A L E +EF 95 74C 0 44,-2.8 43,-3.0 -2,-0.4 44,-1.4 -0.909 21.1 174.3-107.8 134.6 -6.6 -30.1 36.8 31 83 A W E -EF 94 72C 19 63,-2.8 63,-3.0 -2,-0.5 2,-0.3 -0.876 11.3-153.3-130.1 165.7 -10.2 -30.7 37.7 32 84 A A E -EF 93 71C 0 39,-2.5 39,-1.3 -2,-0.3 61,-0.2 -0.983 21.1-133.0-142.2 154.5 -12.1 -30.9 40.9 33 85 A N >> - 0 0 15 59,-2.5 4,-2.6 -2,-0.3 3,-1.0 -0.928 21.5-157.5-101.0 105.6 -15.1 -32.5 42.5 34 86 A P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 35,-0.2 0.855 89.2 63.2 -57.8 -29.7 -16.7 -29.5 44.3 35 87 A K H 34 S+ 0 0 87 33,-0.9 34,-0.1 1,-0.2 4,-0.1 0.831 112.4 35.1 -62.3 -35.4 -18.6 -31.9 46.7 36 88 A E H X4 S+ 0 0 82 -3,-1.0 3,-1.6 2,-0.2 -1,-0.2 0.838 114.4 56.8 -86.6 -36.2 -15.2 -33.1 48.0 37 89 A L H >< S+ 0 0 0 -4,-2.6 3,-1.8 1,-0.3 -2,-0.2 0.852 97.2 64.8 -61.7 -32.6 -13.5 -29.7 47.7 38 90 A M T 3< S+ 0 0 49 -4,-2.4 3,-0.4 1,-0.3 -1,-0.3 0.610 96.4 57.5 -63.6 -15.3 -16.3 -28.2 50.0 39 91 A T T < S+ 0 0 89 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.337 107.5 48.0 -94.0 -0.5 -15.0 -30.5 52.9 40 92 A A X + 0 0 3 -3,-1.8 3,-2.1 -4,-0.1 4,-0.5 -0.212 61.6 146.1-137.8 44.1 -11.5 -28.9 52.7 41 93 A K G > + 0 0 96 -3,-0.4 3,-1.5 1,-0.3 -1,-0.1 0.827 68.3 66.4 -54.9 -36.0 -12.2 -25.1 52.6 42 94 A E G 3 S+ 0 0 149 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.707 99.6 52.5 -60.6 -19.6 -9.0 -24.5 54.6 43 95 A R G <> S+ 0 0 61 -3,-2.1 4,-1.9 -6,-0.2 3,-0.3 0.622 86.3 86.9 -88.3 -16.7 -6.9 -25.7 51.6 44 96 A W H <> S+ 0 0 15 -3,-1.5 4,-3.3 -4,-0.5 5,-0.2 0.864 81.9 54.4 -54.7 -44.4 -8.6 -23.5 49.0 45 97 A P H > S+ 0 0 63 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.902 110.6 46.0 -63.4 -36.7 -6.3 -20.4 49.5 46 98 A Q H > S+ 0 0 105 -3,-0.3 4,-2.5 -4,-0.3 -2,-0.2 0.886 115.3 48.2 -68.2 -38.8 -3.1 -22.4 48.9 47 99 A L H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.941 112.5 47.4 -65.8 -46.8 -4.7 -24.1 45.8 48 100 A A H <>S+ 0 0 0 -4,-3.3 5,-3.1 1,-0.2 4,-0.4 0.918 114.5 48.3 -58.1 -45.4 -6.0 -20.7 44.5 49 101 A A H ><5S+ 0 0 74 -4,-2.6 3,-0.9 1,-0.2 -2,-0.2 0.871 109.5 51.0 -63.2 -41.7 -2.4 -19.3 45.1 50 102 A A H 3<5S+ 0 0 56 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.809 114.2 45.6 -64.6 -31.0 -0.8 -22.3 43.3 51 103 A L T 3<5S- 0 0 32 -4,-1.8 -1,-0.2 -3,-0.2 -2,-0.2 0.431 113.5-120.4 -87.3 -8.2 -3.1 -21.7 40.4 52 104 A G T < 5 + 0 0 71 -3,-0.9 2,-0.3 -4,-0.4 -3,-0.2 0.810 66.9 140.2 67.6 33.4 -2.5 -17.9 40.4 53 105 A Q < - 0 0 83 -5,-3.1 -1,-0.2 -6,-0.2 2,-0.1 -0.815 61.1 -99.5-109.6 150.4 -6.2 -17.2 41.0 54 106 A D > - 0 0 83 -2,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.424 29.7-131.9 -63.8 135.8 -7.9 -14.6 43.3 55 107 A T H > S+ 0 0 62 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.872 104.5 44.4 -59.5 -42.0 -9.0 -16.2 46.5 56 108 A K H > S+ 0 0 144 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.892 114.5 47.1 -72.2 -42.8 -12.5 -14.7 46.4 57 109 A L H > S+ 0 0 125 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.910 115.2 48.1 -66.1 -40.0 -13.1 -15.5 42.7 58 110 A F H X S+ 0 0 2 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.950 113.9 45.7 -64.2 -49.8 -11.8 -19.1 43.3 59 111 A A H X S+ 0 0 24 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.884 112.3 51.2 -61.0 -42.6 -14.0 -19.6 46.4 60 112 A D H X S+ 0 0 91 -4,-2.6 4,-2.8 2,-0.2 -1,-0.2 0.901 108.6 52.3 -62.9 -39.4 -17.1 -18.1 44.7 61 113 A R H X S+ 0 0 90 -4,-2.1 4,-1.1 2,-0.2 -2,-0.2 0.917 112.9 43.8 -63.1 -42.4 -16.6 -20.5 41.8 62 114 A I H >< S+ 0 0 0 -4,-2.1 3,-0.5 2,-0.2 -2,-0.2 0.950 115.1 49.2 -66.2 -48.0 -16.4 -23.5 44.1 63 115 A E H >< S+ 0 0 80 -4,-2.8 3,-1.3 1,-0.2 -2,-0.2 0.883 110.2 49.5 -57.8 -44.4 -19.4 -22.3 46.2 64 116 A Q H 3< S+ 0 0 156 -4,-2.8 -1,-0.2 1,-0.3 3,-0.2 0.753 117.5 42.2 -67.4 -24.9 -21.6 -21.7 43.1 65 117 A N T X< S+ 0 0 33 -4,-1.1 3,-2.4 -3,-0.5 -1,-0.3 0.145 77.1 123.6-105.7 14.9 -20.7 -25.2 41.8 66 118 A A T < S+ 0 0 23 -3,-1.3 -1,-0.1 1,-0.3 -28,-0.1 0.679 76.3 47.5 -49.9 -28.1 -21.1 -26.9 45.3 67 119 A E T 3 S+ 0 0 154 -3,-0.2 -1,-0.3 -4,-0.1 2,-0.1 0.458 95.6 93.0 -95.7 -3.9 -23.7 -29.4 43.9 68 120 A R < - 0 0 141 -3,-2.4 -33,-0.9 1,-0.1 3,-0.1 -0.443 61.2-154.2 -84.8 161.0 -21.6 -30.3 40.7 69 121 A E S S+ 0 0 47 1,-0.3 2,-0.3 -35,-0.2 -1,-0.1 0.398 77.9 41.4-115.0 -5.3 -19.1 -33.3 40.6 70 122 A F + 0 0 57 -37,-0.1 2,-0.3 -5,-0.1 -1,-0.3 -0.966 55.9 151.0-149.3 130.3 -16.8 -32.0 37.9 71 123 A I E -F 32 0C 12 -39,-1.3 -39,-2.5 -2,-0.3 2,-0.3 -0.957 42.3-117.2-149.4 142.4 -15.3 -28.5 37.2 72 124 A Y E -F 31 0C 79 -2,-0.3 -41,-0.3 -41,-0.2 3,-0.1 -0.659 21.7-173.7 -80.2 139.5 -12.0 -27.6 35.5 73 125 A L E S- 0 0 11 -43,-3.0 2,-0.3 1,-0.5 -42,-0.2 0.852 73.1 -18.0 -93.1 -50.0 -9.6 -25.7 37.7 74 126 A V E -F 30 0C 42 -44,-1.4 -44,-2.8 3,-0.0 -1,-0.5 -0.975 63.4-150.9-155.1 146.3 -7.0 -25.0 35.0 75 127 A R E S+ 0 0 74 -2,-0.3 -46,-0.2 -46,-0.2 -47,-0.0 -0.952 70.0 25.4-124.4 144.8 -6.3 -26.5 31.5 76 128 A G E S+ 0 0 22 -2,-0.4 -47,-0.2 1,-0.2 -1,-0.1 0.588 71.7 154.9 85.0 16.1 -3.1 -26.8 29.5 77 129 A L E -F 28 0C 25 -49,-1.6 -49,-3.8 -3,-0.1 -1,-0.2 -0.314 49.9-103.0 -69.1 159.0 -0.4 -26.9 32.3 78 130 A T >> - 0 0 58 -51,-0.2 4,-1.9 1,-0.1 3,-1.0 -0.501 33.5-109.4 -76.3 151.7 2.9 -28.5 31.7 79 131 A P H 3> S+ 0 0 69 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.838 122.1 55.5 -50.3 -33.5 3.3 -32.0 33.4 80 132 A E H 3> S+ 0 0 147 1,-0.2 4,-0.9 2,-0.2 -3,-0.0 0.855 107.1 49.2 -65.1 -39.1 5.8 -30.4 35.8 81 133 A Q H <> S+ 0 0 105 -3,-1.0 4,-1.2 2,-0.2 3,-0.4 0.889 107.9 52.8 -68.2 -44.4 3.2 -27.8 36.9 82 134 A G H X S+ 0 0 1 -4,-1.9 4,-2.2 1,-0.2 3,-0.3 0.891 104.7 56.7 -57.9 -43.1 0.4 -30.4 37.5 83 135 A E H X S+ 0 0 125 -4,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.792 102.4 54.2 -60.0 -37.7 2.7 -32.4 39.8 84 136 A G H < S+ 0 0 48 -4,-0.9 4,-0.4 -3,-0.4 -1,-0.2 0.861 111.9 43.8 -66.0 -40.5 3.3 -29.5 42.2 85 137 A V H >< S+ 0 0 11 -4,-1.2 3,-1.1 -3,-0.3 5,-0.4 0.883 112.4 52.1 -72.0 -41.8 -0.4 -28.8 42.7 86 138 A I H >< S+ 0 0 51 -4,-2.2 3,-2.1 1,-0.2 -2,-0.2 0.883 100.5 63.6 -63.6 -36.0 -1.2 -32.6 43.1 87 139 A A T 3< S+ 0 0 67 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.698 87.4 70.9 -61.8 -20.6 1.6 -32.8 45.8 88 140 A L T < S- 0 0 42 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.722 96.5-144.7 -67.8 -20.0 -0.5 -30.4 47.9 89 141 A K < + 0 0 179 -3,-2.1 -2,-0.1 -4,-0.3 -3,-0.1 0.872 27.4 179.3 55.5 45.6 -2.9 -33.4 48.4 90 142 A V > - 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0 0 7 -2,-0.3 3,-1.3 -81,-0.2 110,-0.2 -0.874 8.7-169.7-117.8 90.1 1.9 -24.4 15.7 104 156 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 -83,-0.1 0.831 87.8 44.3 -55.9 -36.1 5.7 -24.3 15.1 105 157 A A T > S+ 0 0 21 -84,-0.2 3,-1.8 -85,-0.2 5,-0.2 0.563 89.6 176.6 -83.9 -9.1 5.6 -22.1 11.9 106 158 A G G X + 0 0 9 -3,-1.3 3,-1.4 1,-0.3 -1,-0.2 -0.093 62.5 8.9 50.1-124.5 3.1 -19.8 13.6 107 159 A E G > S+ 0 0 89 1,-0.3 3,-0.9 2,-0.2 4,-0.3 0.705 116.0 75.9 -60.8 -24.6 2.0 -16.8 11.6 108 160 A V G < S+ 0 0 19 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.809 117.3 14.2 -59.9 -33.1 3.8 -18.0 8.4 109 161 A V G <> S+ 0 0 5 -3,-1.4 4,-2.3 -4,-0.1 5,-0.4 -0.019 88.5 130.8-133.7 32.4 1.1 -20.5 7.7 110 162 A A H <> S+ 0 0 2 -3,-0.9 4,-2.7 1,-0.2 -2,-0.1 0.903 74.2 40.6 -55.6 -54.1 -1.7 -19.3 10.0 111 163 A H H 4 S+ 0 0 11 -4,-0.3 -1,-0.2 2,-0.2 15,-0.1 0.871 115.7 49.4 -69.7 -36.4 -4.7 -19.3 7.6 112 164 A A H 4 S+ 0 0 1 92,-0.3 14,-2.1 1,-0.2 -1,-0.2 0.956 121.3 33.7 -66.9 -48.9 -3.8 -22.5 5.8 113 165 A V H < S- 0 0 4 -4,-2.3 14,-2.2 12,-0.2 -2,-0.2 0.891 89.6-177.0 -73.4 -45.1 -3.3 -24.6 8.9 114 166 A G < - 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