==== 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 16-NOV-07 3BEC . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 5; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.J.POWELL,C.DAVIES . 352 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16650.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 231 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 24.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 18 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 21.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 0 0 0 0 0 1 1 0 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 4 1 1 3 1 1 1 3 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 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 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 N 0 0 178 0, 0.0 4,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -45.2 38.0 -32.4 4.4 2 5 A I > + 0 0 143 2,-0.2 3,-1.6 1,-0.1 0, 0.0 0.937 360.0 52.8 -73.3 -47.3 41.3 -30.7 5.4 3 6 A K T 3 S+ 0 0 107 1,-0.3 -1,-0.1 297,-0.0 298,-0.0 0.871 118.7 35.9 -55.7 -40.7 41.6 -28.7 2.2 4 7 A T T 3 S+ 0 0 75 2,-0.1 -1,-0.3 330,-0.0 -2,-0.2 0.233 86.8 137.9 -98.6 11.9 38.1 -27.2 2.6 5 8 A M < - 0 0 93 -3,-1.6 -3,-0.1 1,-0.1 0, 0.0 -0.305 44.5-147.3 -65.3 140.4 38.1 -26.9 6.4 6 9 A I - 0 0 156 292,-0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.956 25.6-127.0-102.0 116.4 36.7 -23.8 8.0 7 10 A P - 0 0 24 0, 0.0 2,-0.2 0, 0.0 252,-0.0 -0.311 17.5-115.8 -68.9 147.6 38.6 -23.0 11.2 8 11 A G - 0 0 62 1,-0.1 0, 0.0 -2,-0.0 0, 0.0 -0.530 29.6-119.4 -74.5 145.0 36.8 -22.5 14.5 9 12 A V - 0 0 71 -2,-0.2 -1,-0.1 1,-0.1 243,-0.1 -0.638 29.8-113.2 -85.7 140.2 37.2 -19.0 16.0 10 13 A P - 0 0 35 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.348 34.4 -99.2 -68.7 156.2 38.8 -18.8 19.4 11 14 A Q - 0 0 150 2,-0.0 2,-0.5 240,-0.0 240,-0.0 -0.624 40.8-156.3 -72.9 133.3 36.7 -17.8 22.4 12 15 A I - 0 0 3 -2,-0.3 2,-1.9 2,-0.1 236,-0.0 -0.966 13.8-140.9-121.4 123.1 37.4 -14.1 23.1 13 16 A D + 0 0 82 -2,-0.5 227,-0.6 231,-0.1 2,-0.3 -0.521 68.1 91.6 -84.6 73.8 36.9 -12.6 26.6 14 17 A A E S-A 239 0A 3 -2,-1.9 225,-0.2 225,-0.2 224,-0.2 -0.977 80.5-115.3-161.1 156.2 35.5 -9.2 25.5 15 18 A E E S- 0 0 92 223,-1.2 2,-0.3 222,-0.4 223,-0.2 0.877 96.8 -1.3 -63.9 -42.2 32.2 -7.5 24.8 16 19 A S E +A 237 0A 0 221,-2.1 221,-2.5 -3,-0.1 2,-0.3 -0.994 66.7 166.2-148.0 156.2 32.9 -7.0 21.1 17 20 A Y E -AB 236 31A 14 14,-2.3 14,-2.4 -2,-0.3 2,-0.3 -0.989 11.7-168.2-160.7 163.5 35.7 -7.6 18.6 18 21 A I E -AB 235 30A 0 217,-2.0 217,-2.3 -2,-0.3 2,-0.4 -0.976 7.1-159.5-152.2 152.5 36.6 -7.8 15.0 19 22 A L E +AB 234 29A 0 10,-2.2 9,-2.7 -2,-0.3 10,-1.2 -0.990 21.9 174.4-134.0 120.9 39.5 -9.0 13.0 20 23 A I E -AB 233 27A 4 213,-2.8 213,-2.7 -2,-0.4 2,-0.6 -0.925 34.8-117.5-126.6 155.1 40.1 -7.7 9.4 21 24 A D E > -A 232 0A 0 5,-2.2 4,-2.1 -2,-0.3 211,-0.2 -0.802 23.7-145.6 -87.6 123.5 42.7 -7.9 6.7 22 25 A Y T 4 S+ 0 0 42 209,-2.4 -1,-0.1 -2,-0.6 210,-0.1 0.857 93.4 39.7 -56.9 -41.3 44.0 -4.4 6.0 23 26 A N T 4 S+ 0 0 51 208,-0.5 271,-0.2 1,-0.1 -1,-0.2 0.886 126.3 29.7 -81.7 -43.0 44.5 -4.9 2.3 24 27 A S T 4 S- 0 0 28 2,-0.1 -2,-0.2 269,-0.1 -1,-0.1 0.679 91.8-133.9 -90.3 -23.3 41.4 -6.9 1.3 25 28 A G < + 0 0 36 -4,-2.1 -3,-0.1 1,-0.3 2,-0.1 0.441 49.2 157.5 79.5 0.1 39.0 -5.6 3.9 26 29 A K - 0 0 84 -6,-0.1 -5,-2.2 -5,-0.1 2,-0.7 -0.361 42.0-133.8 -63.6 134.4 37.9 -9.1 4.6 27 30 A V E -B 20 0A 46 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.817 24.5-179.8 -87.4 115.0 36.3 -9.7 8.0 28 31 A L E - 0 0 22 -9,-2.7 2,-0.3 -2,-0.7 -8,-0.2 0.787 66.8 -3.8 -88.0 -31.4 37.9 -12.9 9.4 29 32 A A E +B 19 0A 7 -10,-1.2 -10,-2.2 -20,-0.0 -1,-0.3 -0.970 66.9 172.7-160.0 148.0 36.1 -13.0 12.7 30 33 A E E -B 18 0A 94 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.987 14.7-177.1-158.5 149.3 33.6 -10.8 14.5 31 34 A Q E S-B 17 0A 66 -14,-2.4 -14,-2.3 -2,-0.3 128,-0.1 -0.923 82.8 -19.2-146.0 126.3 31.3 -10.6 17.6 32 35 A N S > S+ 0 0 92 -2,-0.3 3,-1.1 -16,-0.2 127,-0.4 0.831 81.5 159.4 49.9 39.3 29.0 -7.7 18.3 33 36 A A T 3 + 0 0 3 1,-0.3 127,-2.7 -16,-0.2 128,-0.4 0.625 67.6 43.5 -73.1 -18.4 31.1 -5.6 15.9 34 37 A D T 3 S+ 0 0 68 125,-0.2 -1,-0.3 124,-0.1 2,-0.1 0.415 81.5 121.7-105.5 -0.4 28.5 -2.9 15.3 35 38 A V < - 0 0 72 -3,-1.1 2,-0.4 1,-0.1 124,-0.4 -0.423 68.3-119.0 -65.5 130.0 27.3 -2.5 18.9 36 39 A R + 0 0 128 -2,-0.1 2,-0.3 122,-0.1 122,-0.2 -0.626 46.6 162.6 -76.1 128.4 27.8 1.1 20.0 37 40 A R B -E 157 0B 40 120,-2.9 120,-2.1 -2,-0.4 180,-0.1 -0.884 47.4 -81.6-140.8 167.1 30.1 1.5 22.9 38 41 A D - 0 0 21 -2,-0.3 200,-0.2 178,-0.2 118,-0.1 -0.615 35.1-161.5 -71.1 120.4 32.3 4.0 24.8 39 42 A P > - 0 0 0 0, 0.0 3,-2.1 0, 0.0 -1,-0.2 0.669 15.6-171.6 -78.3 -16.0 35.5 4.3 22.8 40 43 A A G > S- 0 0 6 1,-0.3 3,-1.9 109,-0.2 4,-0.2 -0.304 71.7 -9.6 52.3-138.7 37.5 5.8 25.7 41 44 A S G > S+ 0 0 29 1,-0.3 3,-1.7 2,-0.2 4,-0.3 0.578 117.8 87.3 -69.7 -7.1 41.0 6.9 24.4 42 45 A L G X> S+ 0 0 0 -3,-2.1 3,-2.0 1,-0.3 4,-0.6 0.793 73.7 75.1 -60.9 -22.7 40.4 5.2 21.1 43 46 A T H X> S+ 0 0 0 -3,-1.9 3,-1.5 1,-0.3 4,-1.4 0.879 82.8 66.9 -50.3 -36.8 38.7 8.6 20.2 44 47 A K H <> S+ 0 0 1 -3,-1.7 4,-2.6 104,-0.3 -1,-0.3 0.681 83.7 71.8 -66.3 -14.9 42.2 9.9 19.9 45 48 A M H <> S+ 0 0 0 -3,-2.0 4,-1.8 -4,-0.3 -1,-0.3 0.893 101.9 43.6 -60.1 -40.8 42.8 7.7 16.9 46 49 A M H S+ 0 0 18 -4,-2.2 5,-2.5 2,-0.2 6,-0.4 0.909 112.9 44.1 -65.1 -42.5 46.5 18.3 8.0 55 58 A M H ><5S+ 0 0 45 -4,-2.4 3,-1.5 1,-0.2 -2,-0.2 0.884 110.6 54.1 -71.3 -39.4 50.2 17.5 7.9 56 59 A K H 3<5S+ 0 0 135 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.831 107.7 52.1 -58.7 -33.2 49.9 15.5 4.7 57 60 A A T 3<5S- 0 0 72 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.428 118.7-115.4 -83.0 -1.2 48.2 18.6 3.2 58 61 A G T < 5S+ 0 0 60 -3,-1.5 -3,-0.2 2,-0.2 -2,-0.1 0.682 73.1 136.2 75.0 20.1 51.1 20.7 4.3 59 62 A K S - 0 0 136 -2,-0.3 3,-1.6 -3,-0.1 35,-0.3 -0.740 28.9-111.1-116.9 161.3 55.2 20.7 10.0 62 65 A E T 3 S+ 0 0 106 1,-0.3 35,-2.9 -2,-0.2 36,-0.3 0.737 116.5 55.3 -64.4 -25.4 56.5 18.6 12.9 63 66 A T T 3 S+ 0 0 97 33,-0.2 -1,-0.3 32,-0.2 2,-0.1 0.536 81.6 113.8 -83.8 -10.7 59.0 21.3 13.8 64 67 A D < - 0 0 49 -3,-1.6 32,-2.6 31,-0.1 2,-0.4 -0.400 68.3-123.0 -65.8 139.3 56.4 24.1 14.1 65 68 A L E -F 95 0C 89 30,-0.2 2,-0.5 31,-0.1 -1,-0.1 -0.713 19.7-156.2 -89.1 132.0 55.9 25.5 17.6 66 69 A V E -F 94 0C 2 28,-2.8 28,-2.5 -2,-0.4 2,-0.4 -0.912 10.7-139.3-108.0 126.8 52.5 25.4 19.2 67 70 A T E -F 93 0C 90 -2,-0.5 2,-0.4 26,-0.2 26,-0.2 -0.714 19.4-130.5 -88.6 130.8 51.7 27.9 21.9 68 71 A I - 0 0 4 24,-2.1 23,-2.6 -2,-0.4 2,-0.2 -0.696 24.6-162.4 -84.8 128.9 49.7 26.4 24.8 69 72 A G > - 0 0 30 -2,-0.4 3,-1.8 21,-0.2 4,-0.2 -0.530 38.4 -90.3-102.7 175.9 46.6 28.3 25.8 70 73 A N G > S+ 0 0 109 1,-0.3 3,-1.2 2,-0.2 6,-0.1 0.794 121.5 64.6 -58.7 -30.3 44.5 28.2 29.0 71 74 A D G 3 S+ 0 0 49 1,-0.2 -1,-0.3 42,-0.1 42,-0.1 0.741 106.4 43.1 -66.2 -20.3 42.2 25.5 27.5 72 75 A A G < S+ 0 0 0 -3,-1.8 2,-0.8 41,-0.1 16,-0.3 0.225 79.5 123.3-109.1 10.2 45.2 23.1 27.3 73 76 A W X - 0 0 88 -3,-1.2 3,-1.4 -4,-0.2 4,-0.3 -0.675 53.9-152.8 -73.1 109.7 46.5 23.9 30.8 74 77 A A G > S+ 0 0 5 14,-2.0 3,-0.8 -2,-0.8 6,-0.2 0.879 90.5 37.0 -58.0 -46.9 46.5 20.5 32.4 75 78 A T G 3 S+ 0 0 87 13,-0.4 -1,-0.3 1,-0.2 14,-0.1 0.335 108.8 65.7 -94.3 10.2 46.1 21.7 36.0 76 79 A G G < S+ 0 0 28 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.351 97.5 57.0-104.0 5.3 43.8 24.6 35.1 77 80 A N X - 0 0 46 -3,-0.8 3,-2.7 -4,-0.3 -1,-0.2 -0.811 62.6-164.5-141.0 91.1 40.9 22.3 33.9 78 81 A P G > S+ 0 0 112 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.622 82.5 82.6 -57.6 -11.0 39.6 19.8 36.4 79 82 A V G 3 S+ 0 0 69 1,-0.3 72,-0.2 71,-0.0 0, 0.0 0.815 88.3 58.8 -53.9 -28.9 37.9 17.9 33.5 80 83 A F G X S+ 0 0 5 -3,-2.7 3,-2.2 -6,-0.2 -1,-0.3 0.483 77.2 133.7 -79.8 -5.3 41.4 16.5 33.1 81 84 A K T < S+ 0 0 186 -3,-2.0 3,-0.1 1,-0.3 -6,-0.0 -0.240 78.7 3.3 -54.4 125.3 41.3 15.0 36.7 82 85 A G T 3 S+ 0 0 89 1,-0.3 -1,-0.3 3,-0.0 2,-0.2 0.475 108.4 114.5 79.2 3.8 42.6 11.4 36.7 83 86 A S S < S- 0 0 32 -3,-2.2 -1,-0.3 1,-0.1 2,-0.2 -0.576 77.5 -84.1-102.9 168.7 43.4 11.3 33.0 84 87 A S + 0 0 27 23,-0.3 25,-2.5 -2,-0.2 26,-0.3 -0.518 56.7 173.9 -74.2 133.4 46.6 11.0 31.1 85 88 A L - 0 0 18 23,-0.3 23,-0.1 -2,-0.2 -3,-0.0 -0.994 44.4-150.4-145.1 146.3 48.4 14.4 30.7 86 89 A M - 0 0 10 -2,-0.3 -1,-0.1 13,-0.0 -2,-0.0 0.595 50.9-122.9 -81.1 -15.8 51.6 16.0 29.4 87 90 A F - 0 0 107 1,-0.2 2,-0.1 -15,-0.1 -14,-0.1 0.908 42.3-176.9 65.1 48.3 51.2 18.8 32.1 88 91 A L - 0 0 0 -16,-0.3 -14,-2.0 4,-0.0 -13,-0.4 -0.448 7.2-160.0 -69.6 147.2 51.2 21.6 29.5 89 92 A K > - 0 0 87 -16,-0.2 3,-1.9 -2,-0.1 -21,-0.3 -0.965 30.8 -84.9-131.3 147.8 51.0 25.1 30.9 90 93 A P T 3 S+ 0 0 53 0, 0.0 -21,-0.2 0, 0.0 3,-0.1 -0.164 112.2 24.9 -54.8 141.9 50.0 28.3 29.2 91 94 A G T 3 S+ 0 0 53 -23,-2.6 -22,-0.1 1,-0.3 -21,-0.0 0.265 84.8 133.4 86.9 -11.5 52.7 30.1 27.3 92 95 A M < - 0 0 48 -3,-1.9 -24,-2.1 -24,-0.1 2,-0.5 -0.398 48.7-145.8 -60.6 149.0 54.8 26.9 26.7 93 96 A Q E +F 67 0C 124 -26,-0.2 -26,-0.2 -3,-0.1 -28,-0.1 -0.960 25.3 178.1-121.4 106.5 56.0 26.7 23.1 94 97 A V E -F 66 0C 5 -28,-2.5 -28,-2.8 -2,-0.5 2,-0.0 -0.918 29.6-114.4-116.2 132.7 56.0 23.0 22.2 95 98 A P E >> -F 65 0C 38 0, 0.0 4,-1.9 0, 0.0 3,-1.2 -0.377 23.5-121.9 -63.1 143.3 56.9 21.4 18.8 96 99 A V H 3> S+ 0 0 0 -32,-2.6 4,-3.1 -35,-0.3 5,-0.3 0.898 112.5 63.5 -43.4 -47.7 54.1 19.6 16.9 97 100 A S H 3> S+ 0 0 24 -35,-2.9 4,-0.9 1,-0.2 -1,-0.2 0.821 106.0 42.8 -50.0 -38.2 56.4 16.5 17.0 98 101 A Q H <> S+ 0 0 50 -3,-1.2 4,-2.2 -36,-0.3 -1,-0.2 0.891 114.0 50.1 -78.6 -40.9 56.2 16.4 20.8 99 102 A L H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.899 108.9 51.0 -65.1 -42.5 52.5 17.1 21.0 100 103 A I H X S+ 0 0 5 -4,-3.1 4,-2.7 2,-0.2 -1,-0.2 0.817 110.9 49.3 -68.5 -28.5 51.5 14.4 18.5 101 104 A R H X>S+ 0 0 41 -4,-0.9 4,-2.5 -5,-0.3 5,-1.1 0.875 107.4 55.9 -73.0 -35.3 53.6 11.9 20.5 102 105 A G H X5S+ 0 0 0 -4,-2.2 6,-2.8 3,-0.2 4,-0.5 0.919 115.3 38.4 -54.7 -44.8 51.8 13.2 23.6 103 106 A I H X5S+ 0 0 0 -4,-2.2 4,-0.9 4,-0.3 -2,-0.2 0.963 123.8 38.5 -71.4 -52.6 48.5 12.3 21.9 104 107 A N H <5S+ 0 0 5 -4,-2.7 -3,-0.2 2,-0.2 -2,-0.2 0.890 129.5 24.4 -71.7 -43.3 49.6 9.1 20.2 105 108 A L H <5S+ 0 0 3 -4,-2.5 90,-0.8 -5,-0.2 -3,-0.2 0.852 136.4 26.3 -90.4 -41.8 51.9 7.4 22.8 106 109 A Q H < - 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