==== 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 12-MAY-10 3MZD . 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 . 354 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17007.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 24.3 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 . 72 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 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 . 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 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 . 3 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 0 177 0, 0.0 4,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.5 37.8 -32.0 4.4 2 5 A I > + 0 0 141 2,-0.2 3,-1.1 1,-0.1 0, 0.0 0.926 360.0 49.6 -65.3 -49.7 41.2 -30.6 5.2 3 6 A K T 3 S+ 0 0 104 1,-0.2 -1,-0.1 297,-0.0 298,-0.1 0.845 119.6 35.5 -60.8 -37.8 41.1 -28.4 2.1 4 7 A T T 3 S+ 0 0 76 2,-0.1 -1,-0.2 330,-0.0 -2,-0.2 0.190 85.1 136.1-105.3 13.9 37.6 -27.0 2.8 5 8 A M < - 0 0 94 -3,-1.1 -3,-0.1 -4,-0.2 0, 0.0 -0.320 47.0-144.3 -62.5 141.6 37.8 -26.8 6.6 6 9 A I - 0 0 162 292,-0.0 2,-0.1 -2,-0.0 -2,-0.1 -0.967 26.7-128.8-103.0 117.7 36.4 -23.6 8.3 7 10 A P - 0 0 27 0, 0.0 2,-0.2 0, 0.0 252,-0.0 -0.361 18.6-113.3 -70.1 146.3 38.7 -22.9 11.3 8 11 A G - 0 0 62 -2,-0.1 0, 0.0 1,-0.1 0, 0.0 -0.509 29.0-123.0 -74.3 145.4 37.2 -22.3 14.8 9 12 A V - 0 0 62 -2,-0.2 3,-0.1 1,-0.1 243,-0.1 -0.754 27.0-113.5 -89.9 136.4 37.6 -18.8 16.2 10 13 A P - 0 0 33 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.314 35.7-100.2 -64.4 151.9 39.3 -18.5 19.6 11 14 A Q - 0 0 165 2,-0.0 2,-0.5 240,-0.0 240,-0.1 -0.603 38.5-153.2 -74.5 125.4 37.2 -17.3 22.5 12 15 A I - 0 0 11 -2,-0.4 2,-1.9 2,-0.1 5,-0.0 -0.930 11.2-139.9-110.9 125.3 38.0 -13.6 23.1 13 16 A D + 0 0 60 -2,-0.5 227,-1.9 231,-0.1 228,-0.4 -0.481 69.8 89.7 -84.0 66.8 37.5 -12.2 26.6 14 17 A A E S-A 239 0A 0 -2,-1.9 225,-0.3 225,-0.3 224,-0.2 -0.976 83.4-112.7-156.5 158.8 36.0 -8.9 25.5 15 18 A E E S- 0 0 80 223,-1.2 2,-0.3 222,-0.5 223,-0.2 0.918 97.0 -1.3 -62.7 -43.7 32.6 -7.3 24.8 16 19 A S E +A 237 0A 0 221,-2.3 221,-2.9 17,-0.1 2,-0.3 -0.995 63.6 166.3-151.8 149.8 33.4 -6.9 21.1 17 20 A Y E -AB 236 31A 12 14,-2.0 14,-2.1 -2,-0.3 2,-0.3 -0.977 11.3-166.4-152.4 169.4 36.1 -7.5 18.5 18 21 A I E -AB 235 30A 0 217,-1.6 217,-2.2 -2,-0.3 2,-0.4 -0.965 6.8-158.6-152.3 150.8 36.8 -7.7 14.8 19 22 A L E +AB 234 29A 0 10,-2.5 9,-2.8 -2,-0.3 10,-1.2 -0.987 22.5 173.7-129.1 123.2 39.7 -9.0 12.8 20 23 A I E -AB 233 27A 7 213,-2.6 213,-2.6 -2,-0.4 2,-0.5 -0.908 35.2-117.9-126.4 155.0 40.2 -7.6 9.2 21 24 A D E > -A 232 0A 0 5,-1.9 4,-1.9 -2,-0.3 211,-0.2 -0.843 22.9-146.3 -84.7 127.0 42.7 -7.9 6.4 22 25 A Y T 4 S+ 0 0 44 209,-2.6 -1,-0.1 -2,-0.5 210,-0.1 0.822 93.9 40.6 -61.4 -40.0 44.1 -4.4 5.7 23 26 A N T 4 S+ 0 0 55 208,-0.5 271,-0.2 1,-0.1 -1,-0.2 0.913 125.7 30.2 -80.6 -44.9 44.4 -4.9 1.9 24 27 A S T 4 S- 0 0 27 2,-0.1 -2,-0.2 269,-0.1 -1,-0.1 0.676 91.4-133.8 -87.8 -21.7 41.3 -6.8 1.1 25 28 A G < + 0 0 37 -4,-1.9 -3,-0.1 1,-0.2 2,-0.1 0.445 50.8 156.4 76.1 0.6 39.0 -5.4 3.7 26 29 A K - 0 0 95 1,-0.1 -5,-1.9 -6,-0.1 2,-0.7 -0.363 43.6-132.5 -66.6 131.7 37.8 -9.0 4.5 27 30 A V E -B 20 0A 46 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.761 24.3-180.0 -82.3 114.5 36.4 -9.7 7.9 28 31 A L E - 0 0 19 -9,-2.8 2,-0.3 -2,-0.7 -1,-0.2 0.826 68.7 -7.9 -86.4 -35.7 38.1 -12.8 9.2 29 32 A A E +B 19 0A 9 -10,-1.2 -10,-2.5 -20,-0.0 -1,-0.4 -0.968 67.2 171.8-158.5 152.2 36.2 -12.9 12.5 30 33 A E E -B 18 0A 93 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.986 14.0-175.0-159.9 152.3 33.9 -10.7 14.5 31 34 A Q E S-B 17 0A 70 -14,-2.1 -14,-2.0 -2,-0.3 128,-0.1 -0.834 82.9 -17.7-151.7 122.0 31.6 -10.5 17.5 32 35 A N S > S+ 0 0 90 -2,-0.3 3,-1.2 -16,-0.2 127,-0.4 0.823 81.3 158.8 54.6 34.6 29.3 -7.5 18.4 33 36 A A T 3 + 0 0 2 1,-0.3 127,-2.8 -16,-0.1 128,-0.5 0.630 67.9 44.6 -67.6 -16.5 31.5 -5.5 15.9 34 37 A D T 3 S+ 0 0 68 125,-0.2 -1,-0.3 124,-0.2 2,-0.2 0.398 80.7 119.7-110.2 -0.1 28.7 -2.9 15.4 35 38 A V S < S- 0 0 76 -3,-1.2 2,-0.4 1,-0.1 124,-0.3 -0.476 70.6-116.8 -65.1 132.2 27.7 -2.3 19.0 36 39 A R + 0 0 131 -2,-0.2 2,-0.3 122,-0.1 122,-0.2 -0.620 45.9 169.0 -78.5 125.5 28.2 1.3 20.1 37 40 A R B -E 157 0B 44 120,-3.2 120,-2.1 -2,-0.4 180,-0.1 -0.884 44.8 -87.8-134.0 158.2 30.8 1.5 22.9 38 41 A D - 0 0 21 -2,-0.3 200,-0.2 178,-0.3 118,-0.1 -0.594 35.7-155.9 -65.2 122.3 32.9 4.1 24.7 39 42 A P > - 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.704 18.3-175.6 -77.3 -20.4 36.1 4.5 22.6 40 43 A A G > S- 0 0 0 1,-0.3 3,-1.8 109,-0.2 4,-0.2 -0.300 71.3 -8.9 53.6-138.7 38.3 5.8 25.4 41 44 A S G > S+ 0 0 23 1,-0.3 3,-1.5 2,-0.2 4,-0.3 0.586 119.4 84.6 -61.9 -14.1 41.8 6.7 24.1 42 45 A L G X> S+ 0 0 0 -3,-1.8 3,-1.6 1,-0.3 4,-0.6 0.751 73.0 76.9 -61.8 -22.4 41.0 5.1 20.7 43 46 A T H X> S+ 0 0 0 -3,-1.8 3,-1.8 1,-0.2 4,-1.3 0.891 82.5 67.2 -47.7 -42.1 39.4 8.5 19.9 44 47 A K H <> S+ 0 0 0 -3,-1.5 4,-2.6 104,-0.5 -1,-0.2 0.677 84.1 69.9 -60.4 -21.4 43.0 9.8 19.4 45 48 A M H <> S+ 0 0 0 -3,-1.6 4,-1.4 -4,-0.3 -1,-0.3 0.877 103.8 43.3 -58.9 -39.7 43.3 7.6 16.4 46 49 A M H S+ 0 0 18 -4,-2.6 5,-2.5 1,-0.2 6,-0.3 0.902 113.0 46.4 -59.5 -42.2 46.5 18.4 7.5 55 58 A M H ><5S+ 0 0 40 -4,-2.2 3,-0.9 3,-0.2 -2,-0.2 0.844 109.1 53.2 -70.2 -37.8 50.2 17.5 7.2 56 59 A K H 3<5S+ 0 0 136 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.863 109.2 51.0 -59.0 -39.3 49.7 15.5 3.9 57 60 A A T 3<5S- 0 0 75 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.440 119.2-115.6 -81.3 -2.4 47.9 18.6 2.6 58 61 A G T < 5S+ 0 0 59 -3,-0.9 -3,-0.2 2,-0.2 -2,-0.1 0.633 71.2 137.5 80.9 18.5 50.9 20.8 3.6 59 62 A K S - 0 0 133 -2,-0.3 3,-1.4 -3,-0.1 35,-0.4 -0.791 29.2-111.4-117.7 160.7 55.4 20.6 9.1 62 65 A E T 3 S+ 0 0 56 -2,-0.3 35,-2.8 1,-0.3 36,-0.3 0.762 117.9 56.4 -63.0 -26.5 56.7 18.5 12.0 63 66 A T T 3 S+ 0 0 98 33,-0.2 -1,-0.3 32,-0.2 2,-0.0 0.641 82.6 112.5 -78.0 -16.0 59.4 21.1 12.6 64 67 A D < - 0 0 53 -3,-1.4 32,-2.1 31,-0.1 2,-0.5 -0.331 69.0-124.3 -62.1 136.8 56.8 23.9 13.0 65 68 A L E -F 95 0C 92 30,-0.2 2,-0.5 31,-0.1 -1,-0.1 -0.723 17.3-156.7 -87.4 127.1 56.5 25.3 16.6 66 69 A V E -F 94 0C 4 28,-2.7 28,-2.7 -2,-0.5 2,-0.5 -0.906 12.3-141.0-101.8 125.4 53.2 25.3 18.4 67 70 A T E -F 93 0C 89 -2,-0.5 2,-0.3 26,-0.2 26,-0.2 -0.750 24.3-124.5 -87.5 126.3 52.8 27.8 21.1 68 71 A I - 0 0 7 24,-2.9 23,-2.9 -2,-0.5 2,-0.2 -0.548 27.7-163.3 -78.3 130.0 50.9 26.3 24.0 69 72 A G > - 0 0 38 -2,-0.3 3,-1.3 21,-0.2 4,-0.1 -0.512 35.8 -89.1-102.4 176.4 47.8 28.1 25.2 70 73 A N G > S+ 0 0 96 1,-0.3 3,-0.9 2,-0.2 6,-0.1 0.712 118.8 58.6 -58.8 -32.5 45.7 27.8 28.4 71 74 A D G 3 S+ 0 0 87 1,-0.2 -1,-0.3 42,-0.1 42,-0.1 0.655 107.2 49.6 -73.7 -18.4 43.3 25.0 27.3 72 75 A A G < S+ 0 0 1 -3,-1.3 2,-0.8 41,-0.1 16,-0.3 0.279 79.5 119.1-101.1 7.0 46.3 22.7 26.7 73 76 A W X> - 0 0 81 -3,-0.9 3,-1.1 1,-0.2 4,-0.5 -0.651 54.3-156.3 -75.4 109.1 47.8 23.5 30.2 74 77 A A G >4 S+ 0 0 5 14,-1.9 3,-0.8 -2,-0.8 6,-0.3 0.919 89.7 35.9 -59.3 -49.4 47.9 20.1 31.8 75 78 A T G 34 S+ 0 0 85 13,-0.4 -1,-0.3 1,-0.2 14,-0.1 0.293 110.9 65.7 -90.0 10.9 47.9 21.2 35.5 76 79 A G G <4 S+ 0 0 28 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.460 98.1 54.5-103.0 -5.5 45.6 24.2 34.7 77 80 A N X< - 0 0 41 -3,-0.8 3,-2.5 -4,-0.5 -1,-0.2 -0.894 64.0-161.1-135.3 97.0 42.6 22.1 33.7 78 81 A P G > S+ 0 0 113 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 0.680 85.4 81.1 -55.2 -18.7 41.3 19.4 36.2 79 82 A V G 3 S+ 0 0 90 1,-0.3 -5,-0.1 3,-0.0 0, 0.0 0.829 87.4 59.5 -49.8 -32.4 39.4 17.7 33.4 80 83 A F G X S+ 0 0 8 -3,-2.5 3,-1.5 -6,-0.3 -1,-0.3 0.412 79.0 134.4 -78.0 0.2 42.9 16.2 32.7 81 84 A K T < S+ 0 0 181 -3,-2.5 3,-0.1 1,-0.2 -6,-0.0 -0.329 75.7 2.6 -59.8 126.8 43.0 14.6 36.2 82 85 A G T 3 S+ 0 0 90 1,-0.3 -1,-0.2 -2,-0.1 2,-0.2 0.689 110.2 115.1 74.8 22.4 44.2 11.0 36.4 83 86 A S S < S- 0 0 44 -3,-1.5 2,-0.3 1,-0.0 -1,-0.3 -0.704 76.6 -82.1-122.6 167.2 44.9 11.0 32.6 84 87 A S + 0 0 21 23,-0.2 25,-2.7 -2,-0.2 2,-0.3 -0.568 57.7 170.2 -73.0 132.3 47.8 10.6 30.2 85 88 A L - 0 0 16 23,-0.3 23,-0.1 -2,-0.3 18,-0.0 -0.995 46.3-150.3-148.5 145.8 49.6 14.0 29.8 86 89 A M - 0 0 8 -2,-0.3 -1,-0.1 21,-0.0 -2,-0.0 0.621 50.3-124.3 -81.1 -19.2 52.7 15.6 28.3 87 90 A F - 0 0 109 1,-0.2 2,-0.2 -15,-0.1 -14,-0.1 0.930 41.7-178.8 65.6 51.4 52.6 18.3 31.0 88 91 A L - 0 0 0 -16,-0.3 -14,-1.9 4,-0.0 -13,-0.4 -0.501 9.1-160.2 -74.7 148.9 52.5 21.2 28.6 89 92 A K > - 0 0 87 -16,-0.2 3,-1.8 -2,-0.2 -21,-0.3 -0.954 32.4 -85.2-128.8 150.6 52.4 24.7 30.2 90 93 A P T 3 S+ 0 0 55 0, 0.0 -21,-0.2 0, 0.0 3,-0.1 -0.241 112.7 26.3 -58.3 139.3 51.2 28.0 28.5 91 94 A G T 3 S+ 0 0 48 -23,-2.9 -22,-0.1 1,-0.4 -21,-0.0 0.150 84.4 132.8 96.0 -20.2 54.0 29.8 26.5 92 95 A M < - 0 0 45 -3,-1.8 -24,-2.9 -24,-0.1 2,-0.6 -0.333 50.1-144.0 -57.9 145.0 56.0 26.6 25.8 93 96 A Q E -F 67 0C 122 -26,-0.2 -26,-0.2 -3,-0.1 -1,-0.1 -0.919 25.5-179.8-118.8 102.9 57.0 26.4 22.1 94 97 A V E -F 66 0C 5 -28,-2.7 -28,-2.7 -2,-0.6 5,-0.1 -0.910 27.9-118.9-116.7 125.5 56.8 22.8 21.1 95 98 A P E >> -F 65 0C 29 0, 0.0 4,-1.5 0, 0.0 3,-0.5 -0.189 24.2-122.7 -53.0 144.2 57.6 21.3 17.6 96 99 A V H 3> S+ 0 0 0 -32,-2.1 4,-2.9 -35,-0.4 5,-0.3 0.913 111.9 63.9 -55.4 -45.0 54.7 19.5 16.0 97 100 A S H 3> S+ 0 0 30 -35,-2.8 4,-1.1 1,-0.2 -1,-0.2 0.850 105.2 45.3 -45.5 -43.7 56.9 16.3 15.8 98 101 A Q H <> S+ 0 0 54 -3,-0.5 4,-2.0 -36,-0.3 -1,-0.2 0.843 112.8 48.4 -75.3 -36.7 56.9 16.2 19.6 99 102 A L H X S+ 0 0 0 -4,-1.5 4,-2.1 -3,-0.2 -2,-0.2 0.865 109.6 51.5 -70.2 -38.1 53.2 16.9 20.1 100 103 A I H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.822 111.9 48.5 -70.4 -27.5 52.1 14.2 17.6 101 104 A R H X>S+ 0 0 44 -4,-1.1 4,-2.3 -5,-0.3 5,-1.3 0.870 107.2 55.2 -75.9 -36.6 54.4 11.8 19.5 102 105 A G H <5S+ 0 0 0 -4,-2.0 6,-3.1 3,-0.2 5,-0.3 0.899 116.2 39.1 -54.2 -43.3 52.8 12.9 22.7 103 106 A I H X5S+ 0 0 0 -4,-2.1 4,-1.0 4,-0.3 -2,-0.2 0.966 123.3 37.5 -70.1 -55.7 49.5 11.9 21.2 104 107 A N H <5S+ 0 0 1 -4,-2.7 -3,-0.2 2,-0.2 -2,-0.2 0.889 130.1 26.1 -70.1 -44.4 50.5 8.7 19.3 105 108 A L T <5S+ 0 0 2 -4,-2.3 90,-2.2 -5,-0.2 -3,-0.2 0.889 137.1 23.7 -85.8 -45.4 53.0 7.2 21.8 106 109 A Q T 4 - 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