==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 04-MAY-10 2XDM . COMPND 2 MOLECULE: D-ALANYL-D-ALANINE CARBOXYPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ACTINOMADURA; . AUTHOR M.ROCABOY,E.SAUVAGE,R.HERMAN,F.KERFF,P.CHARLIER . 1862 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 71775.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1328 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 101 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 291 15.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 171 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 208 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 433 23.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 29 1.6 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 1 1 2 0 0 1 8 6 4 9 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 8 7 7 0 0 0 0 1 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 . 18 6 10 5 2 8 3 7 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 . 5 11 4 4 3 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 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 1 A R > 0 0 143 0, 0.0 4,-1.2 0, 0.0 458,-0.0 0.000 360.0 360.0 360.0 -35.2 -13.6 -34.2 42.3 2 2 A L H > + 0 0 39 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.881 360.0 56.8 -69.6 -42.5 -11.7 -33.0 39.2 3 3 A T H > S+ 0 0 109 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.853 109.9 45.7 -57.5 -38.5 -14.6 -33.6 36.8 4 4 A E H > S+ 0 0 92 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.781 106.3 58.5 -77.7 -32.0 -16.9 -31.4 38.8 5 5 A L H X S+ 0 0 0 -4,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.826 105.3 51.7 -65.2 -34.8 -14.2 -28.6 39.2 6 6 A R H X S+ 0 0 100 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.917 109.5 48.7 -68.2 -44.5 -14.1 -28.4 35.4 7 7 A E H X S+ 0 0 124 -4,-1.3 4,-2.1 1,-0.2 -2,-0.2 0.878 111.5 51.4 -57.4 -41.6 -17.9 -28.0 35.2 8 8 A D H X S+ 0 0 52 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.895 112.2 43.0 -69.0 -41.8 -17.7 -25.3 37.9 9 9 A I H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.869 111.1 57.3 -72.7 -36.0 -15.1 -23.2 36.1 10 10 A D H < S+ 0 0 69 -4,-2.3 4,-0.5 1,-0.2 -2,-0.2 0.934 110.7 43.4 -51.9 -51.3 -16.9 -23.8 32.8 11 11 A A H >< S+ 0 0 66 -4,-2.1 3,-0.7 1,-0.2 -2,-0.2 0.873 111.7 53.4 -65.6 -40.6 -20.0 -22.2 34.4 12 12 A I H >< S+ 0 0 33 -4,-2.0 3,-1.2 1,-0.2 -1,-0.2 0.905 108.1 50.3 -60.8 -43.1 -18.1 -19.4 36.0 13 13 A L T 3< S+ 0 0 18 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.568 93.5 75.6 -76.1 -9.4 -16.5 -18.5 32.7 14 14 A E T < S+ 0 0 153 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.346 71.1 134.1 -79.7 7.1 -20.0 -18.4 31.1 15 15 A D X - 0 0 69 -3,-1.2 3,-1.8 1,-0.1 -3,-0.0 -0.310 65.8-127.7 -62.2 135.9 -20.6 -15.1 32.8 16 16 A P G > S+ 0 0 112 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.656 105.8 70.8 -49.3 -25.1 -22.1 -12.1 30.8 17 17 A A G 3 S+ 0 0 45 1,-0.3 425,-0.4 423,-0.1 424,-0.3 0.688 92.9 56.9 -71.1 -19.5 -19.2 -9.9 32.0 18 18 A L G X S+ 0 0 14 -3,-1.8 3,-1.9 422,-0.1 2,-0.3 0.115 75.4 144.5 -97.5 20.5 -16.9 -11.9 29.7 19 19 A E T < S+ 0 0 154 -3,-1.2 422,-0.4 1,-0.3 3,-0.1 -0.439 77.7 2.1 -63.5 122.1 -18.9 -11.2 26.5 20 20 A G T 3 S+ 0 0 61 1,-0.3 2,-0.3 -2,-0.3 -1,-0.3 0.575 107.4 128.0 75.4 11.8 -16.6 -10.8 23.5 21 21 A A < - 0 0 24 -3,-1.9 2,-0.5 2,-0.0 -1,-0.3 -0.740 55.5-141.7-100.7 145.4 -13.6 -11.6 25.7 22 22 A V E -A 438 0A 61 416,-2.3 416,-2.3 -2,-0.3 2,-0.5 -0.925 23.3-167.7 -98.1 131.5 -10.8 -14.1 25.3 23 23 A S E -A 437 0A 12 -2,-0.5 2,-0.7 414,-0.2 414,-0.2 -0.959 13.3-155.7-127.1 113.6 -9.8 -15.6 28.6 24 24 A G E +A 436 0A 0 412,-2.7 412,-2.7 -2,-0.5 2,-0.4 -0.801 21.7 176.5 -85.2 114.8 -6.7 -17.7 29.1 25 25 A V E +AB 435 39A 0 14,-2.6 14,-2.0 -2,-0.7 2,-0.4 -0.975 5.1 165.7-126.8 120.4 -7.4 -20.0 32.1 26 26 A V E -AB 434 38A 1 408,-2.1 408,-2.2 -2,-0.4 2,-0.4 -0.995 9.6-175.8-135.5 135.5 -4.8 -22.6 33.3 27 27 A V E -AB 433 37A 0 10,-2.9 9,-2.2 -2,-0.4 10,-1.6 -0.995 6.6-179.6-137.3 128.2 -4.7 -24.6 36.5 28 28 A V E -AB 432 35A 25 404,-2.5 404,-2.6 -2,-0.4 2,-0.6 -0.989 31.8-129.4-134.2 134.5 -1.9 -27.0 37.6 29 29 A D E > -A 431 0A 23 5,-2.9 4,-2.2 -2,-0.4 402,-0.2 -0.754 26.2-154.5 -74.4 119.1 -1.3 -29.1 40.7 30 30 A T T 4 S+ 0 0 57 400,-2.7 -1,-0.1 -2,-0.6 401,-0.1 0.618 85.3 52.4 -83.1 -13.1 2.3 -28.0 41.4 31 31 A A T 4 S+ 0 0 81 399,-0.4 -1,-0.2 3,-0.1 400,-0.1 0.938 123.2 24.2 -80.8 -56.4 3.3 -31.3 43.1 32 32 A T T 4 S- 0 0 100 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.842 98.1-126.3 -79.9 -34.5 2.3 -33.8 40.5 33 33 A G < + 0 0 52 -4,-2.2 -3,-0.1 1,-0.3 2,-0.1 0.360 54.4 157.7 97.1 0.4 2.4 -31.5 37.5 34 34 A E - 0 0 87 -5,-0.2 -5,-2.9 1,-0.1 2,-0.8 -0.355 43.4-132.8 -62.8 128.0 -1.2 -32.4 36.6 35 35 A E E +B 28 0A 89 -7,-0.2 -7,-0.3 1,-0.2 3,-0.1 -0.768 26.3 178.7 -79.9 111.7 -3.1 -30.0 34.5 36 36 A L E + 0 0 0 -9,-2.2 2,-0.3 -2,-0.8 -8,-0.2 0.768 67.5 6.0 -87.1 -28.8 -6.4 -29.6 36.3 37 37 A Y E +B 27 0A 8 -10,-1.6 -10,-2.9 -28,-0.0 2,-0.3 -0.968 61.9 174.2-156.7 138.7 -7.9 -27.0 33.9 38 38 A S E +B 26 0A 54 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.955 7.0 160.6-150.9 129.9 -6.9 -25.5 30.6 39 39 A R E S-B 25 0A 89 -14,-2.0 -14,-2.6 -2,-0.3 318,-0.1 -0.916 82.0 -15.2-150.5 121.4 -8.7 -23.1 28.2 40 40 A D S > S+ 0 0 75 -2,-0.3 3,-1.3 -16,-0.2 317,-0.4 0.859 82.9 159.2 48.9 40.3 -6.9 -21.0 25.6 41 41 A G T 3 S+ 0 0 5 1,-0.3 317,-2.5 -16,-0.2 318,-0.4 0.735 70.8 41.2 -64.3 -27.7 -3.8 -21.8 27.6 42 42 A G T 3 S+ 0 0 58 315,-0.2 -1,-0.3 316,-0.1 2,-0.3 0.248 87.4 120.6-105.6 8.7 -1.5 -21.0 24.6 43 43 A E < - 0 0 95 -3,-1.3 2,-0.6 -4,-0.1 314,-0.5 -0.566 65.7-123.0 -75.1 136.8 -3.4 -17.9 23.5 44 44 A Q E +F 356 0B 92 -2,-0.3 2,-0.3 312,-0.1 312,-0.2 -0.727 42.8 163.9 -87.3 119.5 -1.4 -14.7 23.5 45 45 A L E -F 355 0B 7 310,-3.0 310,-3.1 -2,-0.6 372,-0.1 -0.930 44.9 -97.5-136.4 152.7 -3.0 -11.9 25.6 46 46 A L - 0 0 27 -2,-0.3 372,-0.2 308,-0.2 308,-0.2 -0.552 31.4-164.3 -65.5 131.6 -2.1 -8.6 27.2 47 47 A P > - 0 0 0 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.531 8.5-163.9 -97.1 -8.8 -1.1 -9.3 30.8 48 48 A A G > S- 0 0 0 1,-0.3 3,-1.5 302,-0.2 302,-0.1 -0.344 77.3 -9.1 48.3-129.3 -1.3 -5.8 32.2 49 49 A S G > S+ 0 0 17 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.523 117.6 85.9 -77.3 -2.6 0.5 -5.9 35.6 50 50 A N G X S+ 0 0 0 -3,-2.2 3,-1.3 1,-0.2 4,-0.5 0.697 76.3 77.0 -60.2 -17.0 0.8 -9.7 35.6 51 51 A M G X> S+ 0 0 0 -3,-1.5 4,-1.5 1,-0.3 3,-0.7 0.778 77.2 70.3 -61.9 -30.7 3.9 -8.8 33.6 52 52 A K H <> S+ 0 0 0 -3,-1.6 4,-3.0 295,-0.5 -1,-0.3 0.729 86.0 68.4 -58.3 -26.1 5.6 -7.8 36.9 53 53 A L H <> S+ 0 0 0 -3,-1.3 4,-1.7 -4,-0.3 -1,-0.2 0.909 103.1 42.6 -57.4 -44.5 5.7 -11.6 37.7 54 54 A F H <> S+ 0 0 0 -3,-0.7 4,-1.8 -4,-0.5 -2,-0.2 0.902 116.0 49.2 -71.1 -41.8 8.2 -12.1 34.9 55 55 A T H X S+ 0 0 2 -4,-1.5 4,-2.3 291,-0.3 -2,-0.2 0.905 109.9 49.9 -59.7 -51.4 10.2 -9.0 36.0 56 56 A A H X S+ 0 0 0 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.890 111.9 48.5 -56.9 -44.8 10.3 -9.9 39.7 57 57 A A H X S+ 0 0 0 -4,-1.7 4,-1.7 1,-0.2 -1,-0.2 0.883 112.9 47.7 -63.9 -42.6 11.6 -13.4 39.0 58 58 A A H X S+ 0 0 1 -4,-1.8 4,-3.0 2,-0.2 5,-0.3 0.846 109.1 53.1 -69.9 -35.2 14.3 -12.1 36.6 59 59 A A H X>S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 5,-1.4 0.898 109.4 49.1 -67.4 -39.2 15.4 -9.4 39.1 60 60 A L H <5S+ 0 0 3 -4,-2.0 5,-0.2 3,-0.2 -2,-0.2 0.889 115.5 44.6 -66.7 -35.9 15.9 -12.0 41.7 61 61 A E H <5S+ 0 0 80 -4,-1.7 -2,-0.2 -5,-0.1 -1,-0.2 0.921 124.6 31.8 -70.8 -46.2 17.8 -14.2 39.3 62 62 A V H <5S+ 0 0 32 -4,-3.0 -3,-0.2 -5,-0.1 -2,-0.2 0.951 135.7 22.9 -78.7 -52.0 20.0 -11.4 37.9 63 63 A L T <5S- 0 0 12 -4,-2.3 -3,-0.2 -5,-0.3 3,-0.2 0.825 101.9-136.9 -89.3 -34.3 20.4 -9.1 40.9 64 64 A G > < - 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