==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 12-MAY-10 3MZF . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE DACA; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR G.NICOLA,J.TOMBERG,R.F.PRATT,R.A.NICHOLAS,C.DAVIES . 355 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17239.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 24.2 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 0.8 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 . 19 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 20.0 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 1 0 0 1 1 3 0 0 0 0 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 2 1 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 3 A L > 0 0 158 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -43.7 38.5 -32.4 0.5 2 4 A N T 4 + 0 0 146 1,-0.2 4,-0.1 2,-0.2 0, 0.0 0.856 360.0 41.3 -59.7 -38.6 37.6 -32.1 4.2 3 5 A I T 4 S+ 0 0 140 2,-0.2 3,-0.5 1,-0.2 -1,-0.2 0.816 114.9 51.7 -80.6 -31.3 40.9 -30.5 5.2 4 6 A K T 4 S+ 0 0 90 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.869 115.2 41.2 -70.1 -38.1 40.9 -28.2 2.1 5 7 A T S < S+ 0 0 60 -4,-2.6 -1,-0.2 2,-0.1 -2,-0.2 0.281 85.6 139.9 -95.5 7.9 37.4 -26.9 2.8 6 8 A M - 0 0 86 -3,-0.5 -3,-0.1 -5,-0.1 -4,-0.0 -0.233 44.0-149.3 -53.5 134.6 37.9 -26.6 6.6 7 9 A I - 0 0 158 292,-0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.955 26.5-128.0-102.2 112.6 36.3 -23.6 8.3 8 10 A P - 0 0 22 0, 0.0 2,-0.2 0, 0.0 252,-0.0 -0.311 17.6-115.6 -64.4 144.1 38.6 -22.8 11.3 9 11 A G - 0 0 63 1,-0.1 0, 0.0 -2,-0.0 0, 0.0 -0.518 30.8-121.2 -73.0 143.3 37.1 -22.4 14.7 10 12 A V - 0 0 65 -2,-0.2 -1,-0.1 1,-0.1 3,-0.1 -0.716 25.7-113.9 -89.7 136.3 37.5 -18.9 16.2 11 13 A P - 0 0 37 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.279 34.8-102.0 -62.3 152.0 39.3 -18.6 19.5 12 14 A Q - 0 0 161 2,-0.0 2,-0.5 240,-0.0 240,-0.0 -0.620 38.0-154.3 -75.0 131.4 37.3 -17.4 22.5 13 15 A I - 0 0 16 -2,-0.3 2,-1.9 2,-0.1 236,-0.0 -0.955 12.4-140.8-118.4 123.7 38.0 -13.7 23.1 14 16 A D + 0 0 55 -2,-0.5 227,-1.7 231,-0.1 228,-0.4 -0.506 69.0 88.9 -85.2 71.9 37.6 -12.1 26.6 15 17 A A E S-A 240 0A 9 -2,-1.9 225,-0.3 225,-0.2 224,-0.2 -0.976 82.6-111.4-159.7 160.1 36.1 -8.8 25.5 16 18 A E E S- 0 0 85 223,-1.0 2,-0.3 222,-0.7 223,-0.2 0.856 97.2 -3.0 -67.3 -39.4 32.7 -7.2 24.8 17 19 A S E +A 238 0A 1 221,-2.0 221,-2.6 17,-0.1 2,-0.3 -0.993 65.3 169.7-151.0 156.6 33.4 -6.8 21.1 18 20 A Y E -AB 237 32A 13 14,-2.3 14,-2.3 -2,-0.3 2,-0.3 -0.989 10.6-167.5-158.3 164.2 36.1 -7.5 18.5 19 21 A I E -AB 236 31A 0 217,-2.0 217,-2.3 -2,-0.3 2,-0.4 -0.977 6.7-159.7-151.1 151.1 36.8 -7.6 14.8 20 22 A L E +AB 235 30A 0 10,-2.3 9,-3.1 -2,-0.3 10,-1.2 -0.984 22.6 172.5-131.3 118.7 39.7 -8.9 12.8 21 23 A I E -AB 234 28A 6 213,-3.0 213,-2.6 -2,-0.4 2,-0.5 -0.890 35.5-117.1-124.8 157.3 40.1 -7.6 9.2 22 24 A D E > -A 233 0A 0 5,-2.2 4,-2.2 -2,-0.3 211,-0.2 -0.830 22.3-146.6 -88.1 128.8 42.6 -7.8 6.4 23 25 A Y T 4 S+ 0 0 43 209,-2.6 -1,-0.1 -2,-0.5 210,-0.1 0.868 93.3 41.2 -63.2 -40.0 44.0 -4.4 5.6 24 26 A N T 4 S+ 0 0 51 208,-0.5 271,-0.2 1,-0.1 -1,-0.2 0.875 127.6 26.6 -80.7 -42.1 44.4 -4.9 1.9 25 27 A S T 4 S- 0 0 29 2,-0.1 -2,-0.2 269,-0.1 -1,-0.1 0.656 91.2-133.6 -92.9 -21.1 41.2 -6.8 1.0 26 28 A G < + 0 0 32 -4,-2.2 -3,-0.1 1,-0.3 2,-0.1 0.450 48.9 158.4 76.6 1.7 39.0 -5.5 3.8 27 29 A K - 0 0 90 -6,-0.1 -5,-2.2 1,-0.1 2,-0.7 -0.352 42.0-132.0 -60.6 132.4 37.8 -9.1 4.4 28 30 A V E -B 21 0A 47 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.807 25.0-179.0 -85.9 116.6 36.4 -9.6 7.9 29 31 A L E - 0 0 18 -9,-3.1 2,-0.3 -2,-0.7 -8,-0.2 0.816 67.0 -7.5 -86.8 -36.2 38.0 -12.8 9.2 30 32 A A E +B 20 0A 8 -10,-1.2 -10,-2.3 -20,-0.0 -1,-0.4 -0.963 67.1 172.9-158.0 149.4 36.2 -12.9 12.6 31 33 A E E -B 19 0A 81 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.983 14.1-174.5-158.5 149.5 33.9 -10.7 14.5 32 34 A Q E S-B 18 0A 104 -14,-2.3 -14,-2.3 -2,-0.3 128,-0.1 -0.918 82.4 -18.6-146.1 126.6 31.7 -10.5 17.6 33 35 A N S > S+ 0 0 93 -2,-0.3 3,-1.3 -16,-0.2 127,-0.4 0.831 81.8 159.1 52.7 36.9 29.4 -7.6 18.4 34 36 A A T 3 + 0 0 3 1,-0.3 127,-2.7 -16,-0.1 128,-0.5 0.637 67.6 44.5 -72.7 -14.3 31.4 -5.6 15.9 35 37 A D T 3 S+ 0 0 70 125,-0.2 -1,-0.3 124,-0.1 2,-0.2 0.393 81.2 120.3-108.9 1.1 28.7 -2.9 15.4 36 38 A V < - 0 0 76 -3,-1.3 124,-0.4 1,-0.1 2,-0.3 -0.495 69.0-118.2 -68.3 130.9 27.7 -2.4 19.0 37 39 A R + 0 0 130 -2,-0.2 2,-0.3 122,-0.1 122,-0.2 -0.581 45.7 164.6 -77.0 127.8 28.2 1.2 20.0 38 40 A R B -E 158 0B 50 120,-3.2 120,-2.4 -2,-0.3 180,-0.1 -0.905 47.0 -83.3-138.8 161.5 30.7 1.6 22.9 39 41 A D - 0 0 34 -2,-0.3 200,-0.2 118,-0.2 118,-0.1 -0.579 35.2-162.5 -65.1 119.1 32.8 4.2 24.6 40 42 A P > + 0 0 0 0, 0.0 3,-2.1 0, 0.0 -1,-0.2 0.704 18.3 179.0 -79.9 -18.3 35.9 4.5 22.4 41 43 A A G > S- 0 0 3 1,-0.3 3,-2.0 109,-0.2 4,-0.2 -0.223 70.5 -3.8 47.1-133.4 38.0 6.2 25.2 42 44 A S G > S+ 0 0 21 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.612 118.1 81.9 -65.8 -13.5 41.5 6.9 23.9 43 45 A L G X> S+ 0 0 0 -3,-2.1 3,-2.0 1,-0.3 4,-0.5 0.762 75.3 76.9 -60.3 -23.6 40.9 5.2 20.6 44 46 A T H X> S+ 0 0 0 -3,-2.0 3,-1.5 1,-0.3 4,-1.5 0.851 80.5 70.1 -48.8 -35.2 39.3 8.6 19.7 45 47 A K H <> S+ 0 0 0 -3,-1.8 4,-2.7 104,-0.4 -1,-0.3 0.691 82.6 69.6 -64.8 -19.9 42.9 9.8 19.3 46 48 A M H <> S+ 0 0 0 -3,-2.0 4,-1.6 -4,-0.2 -1,-0.3 0.892 103.2 43.5 -59.4 -40.4 43.2 7.6 16.2 47 49 A M H S+ 0 0 17 -4,-2.3 5,-2.6 2,-0.2 6,-0.4 0.904 112.6 46.0 -65.6 -40.8 46.5 18.4 7.4 56 58 A M H ><5S+ 0 0 39 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.908 109.8 53.2 -68.4 -40.3 50.2 17.6 7.1 57 59 A K H 3<5S+ 0 0 132 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.841 108.4 52.3 -59.1 -34.4 49.6 15.7 3.9 58 60 A A T 3<5S- 0 0 75 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.455 118.1-115.3 -81.7 -4.0 47.9 18.8 2.6 59 61 A G T < 5S+ 0 0 62 -3,-1.6 -3,-0.2 2,-0.2 -2,-0.1 0.670 72.4 136.8 78.7 19.6 51.0 21.0 3.6 60 62 A K S - 0 0 132 -2,-0.3 3,-1.6 -3,-0.1 35,-0.4 -0.819 31.9-100.8-126.3 168.9 55.1 20.5 9.1 63 65 A E T 3 S+ 0 0 61 -2,-0.3 35,-2.7 1,-0.3 36,-0.3 0.754 117.9 55.2 -62.6 -25.0 56.7 18.5 11.9 64 66 A T T 3 S+ 0 0 104 33,-0.2 -1,-0.3 32,-0.2 2,-0.0 0.640 81.6 112.1 -82.7 -14.4 59.3 21.2 12.6 65 67 A D < - 0 0 52 -3,-1.6 32,-2.4 31,-0.1 2,-0.4 -0.323 68.1-124.5 -63.2 138.7 56.7 24.0 13.1 66 68 A L E -F 96 0C 92 30,-0.2 2,-0.5 31,-0.1 -1,-0.1 -0.726 16.7-155.9 -88.4 131.8 56.4 25.3 16.7 67 69 A V E -F 95 0C 4 28,-2.8 28,-2.5 -2,-0.4 2,-0.6 -0.910 11.9-141.2-103.7 124.2 53.1 25.3 18.4 68 70 A T E -F 94 0C 90 -2,-0.5 26,-0.2 26,-0.2 2,-0.2 -0.795 24.7-125.8 -89.5 120.3 52.7 27.9 21.2 69 71 A I - 0 0 5 24,-2.7 23,-2.5 -2,-0.6 2,-0.2 -0.443 26.1-160.2 -73.3 131.4 50.7 26.3 24.0 70 72 A G > - 0 0 39 21,-0.2 3,-1.5 -2,-0.2 4,-0.2 -0.499 36.1 -89.6-101.9 176.7 47.5 28.1 25.3 71 73 A N G > S+ 0 0 89 1,-0.3 3,-1.6 2,-0.2 6,-0.1 0.825 120.0 60.5 -55.9 -37.6 45.5 27.8 28.5 72 74 A D G 3 S+ 0 0 80 1,-0.3 -1,-0.3 42,-0.1 42,-0.1 0.699 106.0 47.7 -68.4 -19.6 43.2 25.1 27.3 73 75 A A G < S+ 0 0 2 -3,-1.5 2,-0.7 41,-0.1 16,-0.4 0.267 79.8 120.7-101.1 6.8 46.2 22.7 26.8 74 76 A W X - 0 0 84 -3,-1.6 3,-1.5 -4,-0.2 4,-0.4 -0.645 54.4-154.0 -76.0 109.7 47.7 23.5 30.2 75 77 A A G > S+ 0 0 4 14,-1.9 3,-0.9 -2,-0.7 6,-0.2 0.917 91.0 35.6 -54.6 -52.4 47.7 20.0 31.9 76 78 A T G 3 S+ 0 0 90 13,-0.4 -1,-0.3 1,-0.2 14,-0.1 0.272 109.9 67.3 -90.4 14.1 47.5 21.2 35.5 77 79 A G G < S+ 0 0 24 -3,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.360 95.8 54.6-108.4 1.2 45.2 24.1 34.6 78 80 A N X - 0 0 35 -3,-0.9 3,-2.7 -4,-0.4 -1,-0.2 -0.832 63.5-159.3-142.8 95.1 42.2 22.1 33.6 79 81 A P G > S+ 0 0 115 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.640 85.8 81.2 -54.1 -13.6 40.8 19.5 36.1 80 82 A V G 3 S+ 0 0 63 1,-0.3 72,-0.1 71,-0.0 0, 0.0 0.820 88.9 58.0 -57.0 -28.8 39.0 17.7 33.2 81 83 A F G X S+ 0 0 4 -3,-2.7 3,-2.3 -6,-0.2 -1,-0.3 0.478 77.1 137.5 -78.3 -5.3 42.5 16.2 32.7 82 84 A K T < S- 0 0 186 -3,-2.1 3,-0.1 1,-0.3 -6,-0.0 -0.232 78.7 -2.4 -55.3 123.5 42.6 14.7 36.3 83 85 A G T 3 S+ 0 0 87 1,-0.3 -1,-0.3 3,-0.0 2,-0.1 0.524 108.2 119.5 77.7 9.2 44.0 11.1 36.3 84 86 A S S < S- 0 0 29 -3,-2.3 2,-0.4 1,-0.1 -1,-0.3 -0.455 75.7 -80.9-102.4 172.5 44.4 11.0 32.5 85 87 A S + 0 0 19 23,-0.2 25,-2.8 -2,-0.1 2,-0.3 -0.607 58.0 176.9 -76.3 130.6 47.4 10.6 30.2 86 88 A L - 0 0 17 -2,-0.4 23,-0.1 23,-0.3 18,-0.0 -0.960 44.1-153.9-140.0 150.3 49.3 13.9 29.8 87 89 A M - 0 0 6 -2,-0.3 -1,-0.1 21,-0.0 22,-0.0 0.644 51.6-123.4 -89.9 -18.4 52.3 15.3 28.1 88 90 A F + 0 0 110 1,-0.2 2,-0.2 -15,-0.1 -14,-0.1 0.913 41.9 179.7 69.9 54.4 52.4 18.1 30.9 89 91 A L - 0 0 0 -16,-0.4 -14,-1.9 4,-0.0 -13,-0.4 -0.503 10.8-161.8 -79.9 148.2 52.2 21.1 28.7 90 92 A K > - 0 0 94 -16,-0.2 3,-1.8 -2,-0.2 -21,-0.3 -0.962 32.9 -89.1-128.7 151.0 52.2 24.6 30.1 91 93 A P T 3 S+ 0 0 61 0, 0.0 -21,-0.2 0, 0.0 3,-0.1 -0.237 111.4 29.5 -59.2 143.5 51.1 27.9 28.5 92 94 A G T 3 S+ 0 0 52 -23,-2.5 -22,-0.1 1,-0.4 -21,-0.0 0.179 84.6 131.4 91.2 -18.3 53.9 29.7 26.6 93 95 A M < - 0 0 40 -3,-1.8 -24,-2.7 -24,-0.1 2,-0.5 -0.388 49.9-146.7 -59.5 145.5 55.8 26.5 25.8 94 96 A Q E +F 68 0C 125 -26,-0.2 -26,-0.2 -3,-0.1 -1,-0.1 -0.947 24.8 179.6-118.6 107.8 56.8 26.4 22.2 95 97 A V E -F 67 0C 3 -28,-2.5 -28,-2.8 -2,-0.5 5,-0.0 -0.910 28.6-116.7-117.7 129.6 56.7 22.7 21.1 96 98 A P E >> -F 66 0C 33 0, 0.0 4,-2.0 0, 0.0 3,-1.0 -0.345 24.1-122.4 -60.2 144.0 57.4 21.2 17.7 97 99 A V H 3> S+ 0 0 0 -32,-2.4 4,-2.9 -35,-0.4 5,-0.3 0.883 112.9 63.2 -49.9 -41.4 54.5 19.5 16.0 98 100 A S H 3> S+ 0 0 31 -35,-2.7 4,-1.1 1,-0.2 -1,-0.3 0.844 105.7 44.1 -54.1 -38.3 56.7 16.4 15.9 99 101 A Q H <> S+ 0 0 57 -3,-1.0 4,-2.3 -36,-0.3 -1,-0.2 0.896 112.5 50.4 -77.4 -42.0 56.8 16.3 19.7 100 102 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.920 109.4 50.8 -63.1 -42.1 53.1 16.9 20.1 101 103 A I H X S+ 0 0 0 -4,-2.9 4,-3.1 2,-0.2 -1,-0.2 0.836 110.5 49.2 -68.0 -31.5 52.1 14.2 17.7 102 104 A R H X>S+ 0 0 42 -4,-1.1 4,-2.7 -5,-0.3 5,-1.2 0.877 107.7 55.3 -71.4 -36.2 54.3 11.7 19.5 103 105 A G H <5S+ 0 0 0 -4,-2.3 6,-2.9 3,-0.2 4,-0.4 0.921 115.1 40.3 -56.5 -42.1 52.7 12.9 22.7 104 106 A I H X5S+ 0 0 0 -4,-2.3 4,-0.9 4,-0.3 -2,-0.2 0.967 123.0 37.2 -68.4 -53.8 49.4 12.0 21.1 105 107 A N H <5S+ 0 0 2 -4,-3.1 -3,-0.2 2,-0.2 -2,-0.2 0.834 129.8 25.4 -75.7 -37.2 50.4 8.8 19.4 106 108 A L T <5S+ 0 0 2 -4,-2.7 90,-2.1 -5,-0.2 -3,-0.2 0.879 135.3 27.3 -91.6 -46.5 52.8 7.2 21.9 107 109 A Q T 4 - 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