==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-FEB-05 2BKL . COMPND 2 MOLECULE: PROLYL ENDOPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYXOCOCCUS XANTHUS; . AUTHOR C.KHOSLA,L.SHAN,I.I.MATHEWS . 1353 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52004.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 906 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 58 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 320 23.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 1.2 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 . 116 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 171 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 195 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.4 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 2 4 0 0 0 0 2 2 4 0 0 0 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 4 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 PARALLEL BRIDGES PER LADDER . 10 6 10 6 4 12 6 2 2 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 . 2 0 8 6 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 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 2 A S 0 0 60 0, 0.0 640,-0.1 0, 0.0 40,-0.0 0.000 360.0 360.0 360.0 -2.6 -22.7 17.8 1.0 2 3 A Y + 0 0 184 39,-0.1 39,-0.1 38,-0.1 639,-0.0 0.780 360.0 61.1 -52.4 -67.0 -21.0 20.0 3.5 3 4 A P S S- 0 0 17 0, 0.0 2,-0.1 0, 0.0 34,-0.0 -0.333 89.1-114.4 -65.5 134.4 -18.9 17.9 6.0 4 5 A A - 0 0 90 1,-0.0 2,-0.5 628,-0.0 -2,-0.1 -0.381 25.2-156.5 -62.4 145.5 -16.2 15.8 4.3 5 6 A T - 0 0 10 623,-0.1 2,-0.1 -2,-0.1 -1,-0.0 -0.958 13.8-134.0-125.6 113.6 -16.6 12.0 4.4 6 7 A R - 0 0 101 -2,-0.5 2,-0.5 17,-0.0 19,-0.1 -0.432 17.2-149.0 -58.7 132.7 -13.5 9.9 4.0 7 8 A A - 0 0 52 -2,-0.1 2,-0.2 16,-0.1 16,-0.2 -0.925 14.2-163.2-104.9 129.9 -14.0 7.1 1.6 8 9 A E - 0 0 66 14,-2.6 16,-0.1 -2,-0.5 13,-0.1 -0.626 27.5-117.6-107.6 169.3 -12.0 3.9 2.3 9 10 A Q + 0 0 173 -2,-0.2 2,-0.3 11,-0.1 14,-0.1 -0.111 52.2 155.2-101.4 39.4 -11.2 0.9 0.1 10 11 A V + 0 0 40 11,-0.3 11,-2.6 12,-0.1 2,-0.3 -0.484 13.9 170.5 -66.2 126.7 -13.0 -1.7 2.2 11 12 A V E -A 20 0A 67 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.986 15.0-166.6-137.1 148.1 -14.0 -4.7 0.1 12 13 A D E -A 19 0A 59 7,-2.0 7,-2.9 -2,-0.3 2,-0.7 -0.976 19.4-133.7-130.5 148.3 -15.4 -8.1 1.0 13 14 A T E +A 18 0A 89 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.918 29.0 178.2-104.0 113.8 -15.7 -11.2 -1.1 14 15 A L E > -A 17 0A 52 3,-2.7 3,-2.0 -2,-0.7 -2,-0.0 -0.979 68.8 -20.0-120.9 119.6 -19.1 -12.7 -0.6 15 16 A H T 3 S- 0 0 88 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.869 129.1 -49.7 50.9 41.3 -20.1 -15.8 -2.6 16 17 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.417 118.0 109.3 85.1 0.9 -17.4 -15.2 -5.1 17 18 A V E < -A 14 0A 58 -3,-2.0 -3,-2.7 2,-0.0 2,-0.3 -0.928 67.3-126.6-118.7 131.9 -18.3 -11.5 -5.7 18 19 A Q E -A 13 0A 121 -2,-0.4 2,-0.5 -5,-0.2 -5,-0.2 -0.603 25.5-169.4 -74.1 127.4 -16.4 -8.4 -4.6 19 20 A V E -A 12 0A 6 -7,-2.9 -7,-2.0 -2,-0.3 2,-0.3 -0.983 9.9-147.7-121.4 119.0 -18.6 -6.0 -2.7 20 21 A A E -A 11 0A 58 -2,-0.5 -9,-0.2 -9,-0.2 -11,-0.1 -0.655 15.9-179.1 -88.3 142.3 -17.2 -2.5 -2.0 21 22 A D > + 0 0 2 -11,-2.6 3,-1.7 -2,-0.3 -11,-0.3 -0.647 7.1 170.3-138.8 71.0 -18.1 -0.7 1.3 22 23 A P T 3 S+ 0 0 39 0, 0.0 -14,-2.6 0, 0.0 3,-0.3 0.782 79.7 43.4 -61.7 -26.4 -16.4 2.7 1.1 23 24 A Y T > S+ 0 0 17 -16,-0.2 3,-2.0 1,-0.2 4,-0.2 0.082 70.4 125.5-111.7 24.6 -18.2 4.1 4.1 24 25 A R G X + 0 0 57 -3,-1.7 3,-2.2 1,-0.3 4,-0.4 0.821 66.0 68.7 -44.5 -38.5 -18.0 1.1 6.4 25 26 A W G > S+ 0 0 33 -3,-0.3 3,-0.6 1,-0.3 -1,-0.3 0.766 88.1 64.5 -61.5 -25.1 -16.4 3.3 9.1 26 27 A L G < S+ 0 0 0 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.546 82.5 81.1 -74.9 -5.0 -19.7 5.2 9.6 27 28 A E G < S+ 0 0 13 -3,-2.2 2,-1.0 -4,-0.2 -1,-0.2 0.889 76.6 71.9 -66.3 -38.9 -21.4 2.0 10.9 28 29 A D X - 0 0 89 -3,-0.6 3,-1.4 -4,-0.4 6,-0.2 -0.666 58.3-175.3 -89.8 101.4 -20.1 2.2 14.5 29 30 A E T 3 S+ 0 0 75 -2,-1.0 -1,-0.2 1,-0.3 6,-0.1 0.598 76.6 72.9 -73.6 -9.0 -21.8 5.1 16.2 30 31 A K T 3 S+ 0 0 172 4,-0.1 -1,-0.3 5,-0.0 -2,-0.1 0.633 74.0 98.0 -78.7 -13.5 -19.7 4.6 19.3 31 32 A A S X> S- 0 0 32 -3,-1.4 4,-2.0 1,-0.1 3,-0.8 -0.614 74.7-138.6 -74.7 127.6 -16.6 6.1 17.5 32 33 A P H 3> S+ 0 0 101 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.840 102.8 59.1 -53.4 -34.8 -16.1 9.8 18.4 33 34 A E H 3> S+ 0 0 96 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.870 106.2 48.0 -63.5 -36.5 -15.3 10.6 14.7 34 35 A V H <> S+ 0 0 0 -3,-0.8 4,-2.7 -6,-0.2 -1,-0.2 0.923 110.7 50.4 -71.6 -43.7 -18.7 9.2 13.7 35 36 A Q H X S+ 0 0 85 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.923 110.5 50.2 -59.2 -42.6 -20.5 11.3 16.4 36 37 A T H X S+ 0 0 98 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.910 111.6 48.2 -59.3 -43.1 -18.7 14.4 15.3 37 38 A W H X S+ 0 0 13 -4,-1.8 4,-3.0 2,-0.2 -2,-0.2 0.904 109.9 52.4 -64.1 -43.2 -19.7 13.7 11.6 38 39 A M H X S+ 0 0 25 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.933 109.8 48.1 -57.6 -49.1 -23.3 13.1 12.6 39 40 A T H X S+ 0 0 95 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.920 113.8 47.5 -59.5 -44.3 -23.4 16.4 14.5 40 41 A A H X S+ 0 0 41 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.900 111.8 49.6 -66.5 -39.1 -21.9 18.2 11.5 41 42 A Q H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 601,-0.4 0.944 113.2 45.8 -64.5 -47.2 -24.2 16.6 9.0 42 43 A N H X S+ 0 0 36 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.917 111.8 52.0 -61.3 -42.1 -27.3 17.5 11.1 43 44 A A H X S+ 0 0 54 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.925 110.3 49.1 -62.0 -42.0 -26.1 21.1 11.6 44 45 A H H X S+ 0 0 29 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.922 111.4 49.4 -61.9 -42.5 -25.6 21.4 7.8 45 46 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 597,-0.4 -2,-0.2 0.930 112.1 46.8 -65.4 -44.1 -29.0 20.1 7.1 46 47 A R H X S+ 0 0 70 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.892 112.4 50.9 -66.5 -39.1 -30.7 22.4 9.7 47 48 A E H X S+ 0 0 113 -4,-2.4 4,-0.6 -5,-0.2 -1,-0.2 0.919 113.8 44.7 -61.2 -44.9 -28.8 25.4 8.3 48 49 A A H >< S+ 0 0 14 -4,-2.4 3,-1.1 1,-0.2 4,-0.3 0.926 112.3 51.1 -67.1 -44.1 -29.8 24.6 4.8 49 50 A L H >< S+ 0 0 0 -4,-2.7 3,-1.6 1,-0.2 -1,-0.2 0.847 100.8 63.9 -61.3 -34.4 -33.5 23.9 5.7 50 51 A A H 3< S+ 0 0 62 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.708 100.8 51.4 -68.3 -19.5 -33.7 27.3 7.5 51 52 A K T << S+ 0 0 168 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.471 87.5 108.0 -91.0 -10.0 -33.1 29.2 4.3 52 53 A F S X S- 0 0 25 -3,-1.6 3,-0.5 -4,-0.3 617,-0.1 -0.278 75.3 -93.3 -74.7 160.0 -35.9 27.3 2.4 53 54 A P T 3 S+ 0 0 54 0, 0.0 618,-0.2 0, 0.0 619,-0.1 -0.387 91.4 18.9 -84.4 152.3 -39.1 29.1 1.5 54 55 A G T 3> S+ 0 0 41 -2,-0.1 4,-2.3 617,-0.1 5,-0.2 0.535 72.1 136.9 86.5 12.2 -42.5 29.4 3.3 55 56 A R H <> + 0 0 69 -3,-0.5 4,-2.7 1,-0.2 5,-0.2 0.855 67.2 48.4 -71.3 -40.7 -41.4 28.4 6.8 56 57 A E H > S+ 0 0 183 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.938 116.3 45.1 -64.9 -45.1 -43.2 30.9 9.0 57 58 A A H > S+ 0 0 71 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.880 113.5 49.8 -63.2 -42.0 -46.5 30.3 7.2 58 59 A L H X S+ 0 0 8 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.950 110.9 49.8 -63.8 -45.9 -46.0 26.5 7.2 59 60 A A H X S+ 0 0 36 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.911 111.4 47.7 -61.8 -41.0 -45.2 26.5 10.9 60 61 A A H X S+ 0 0 66 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.899 114.9 46.8 -66.4 -38.3 -48.3 28.6 11.8 61 62 A R H X S+ 0 0 48 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.919 111.5 49.2 -72.4 -42.6 -50.5 26.4 9.7 62 63 A F H X S+ 0 0 0 -4,-3.0 4,-3.0 1,-0.2 5,-0.3 0.845 108.3 55.6 -66.1 -30.9 -49.1 23.1 11.1 63 64 A K H X S+ 0 0 132 -4,-2.0 4,-1.1 -5,-0.3 -1,-0.2 0.930 108.5 47.7 -65.2 -40.3 -49.6 24.5 14.6 64 65 A E H < S+ 0 0 104 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.833 121.9 36.6 -65.1 -32.0 -53.3 25.1 13.7 65 66 A L H < S+ 0 0 2 -4,-1.6 -2,-0.2 -5,-0.1 -1,-0.2 0.829 112.9 50.4 -93.6 -38.2 -53.6 21.5 12.3 66 67 A F H < S+ 0 0 37 -4,-3.0 2,-0.7 -5,-0.2 -3,-0.2 0.730 94.1 73.3 -84.3 -25.9 -51.5 19.2 14.4 67 68 A Y S < S+ 0 0 30 -4,-1.1 2,-0.3 -5,-0.3 21,-0.2 -0.846 72.9 161.7 -86.9 115.8 -52.8 20.2 17.9 68 69 A T - 0 0 31 -2,-0.7 2,-0.6 19,-0.4 21,-0.1 -0.895 47.3-122.4-131.7 163.5 -56.2 18.6 18.1 69 70 A D + 0 0 88 337,-0.4 337,-0.5 -2,-0.3 2,-0.3 -0.957 52.1 151.6 -98.1 116.4 -58.9 17.6 20.4 70 71 A S E -B 86 0B 29 16,-1.4 16,-1.7 -2,-0.6 2,-0.3 -0.954 31.5-154.9-143.2 160.8 -59.5 13.9 19.8 71 72 A V E -B 85 0B 22 -2,-0.3 14,-0.2 14,-0.2 2,-0.1 -0.993 15.3-135.1-137.7 141.2 -60.6 10.8 21.6 72 73 A S - 0 0 26 12,-2.5 317,-0.1 -2,-0.3 14,-0.0 -0.377 42.0 -80.6 -81.1 163.8 -59.8 7.1 20.9 73 74 A T - 0 0 29 -2,-0.1 11,-0.3 1,-0.1 2,-0.2 -0.427 59.7-109.0 -58.5 145.0 -62.3 4.2 20.9 74 75 A P - 0 0 14 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.529 14.1-141.2 -87.3 142.0 -63.0 3.2 24.5 75 76 A S E -C 82 0B 37 7,-3.1 7,-2.0 -2,-0.2 2,-0.5 -0.913 23.9-152.6 -91.2 125.1 -61.9 -0.0 26.3 76 77 A R E +C 81 0B 58 -2,-0.6 2,-0.4 5,-0.2 5,-0.2 -0.867 22.2 164.9-108.5 126.0 -64.8 -1.1 28.6 77 78 A R E > -C 80 0B 42 3,-2.2 3,-2.1 -2,-0.5 53,-0.1 -0.938 67.5 -25.1-143.9 117.1 -64.1 -3.2 31.7 78 79 A N T 3 S- 0 0 105 -2,-0.4 3,-0.1 1,-0.3 52,-0.0 0.838 126.4 -44.6 51.5 44.7 -66.5 -3.8 34.6 79 80 A G T 3 S+ 0 0 43 1,-0.3 21,-2.3 20,-0.1 -1,-0.3 0.349 117.6 108.3 85.0 -3.9 -68.6 -0.7 34.0 80 81 A R E < -CD 77 99B 14 -3,-2.1 -3,-2.2 19,-0.2 2,-0.4 -0.706 56.5-145.0-105.6 153.8 -65.6 1.6 33.5 81 82 A F E -CD 76 98B 14 17,-2.6 17,-2.0 -2,-0.3 2,-0.4 -0.970 10.9-169.3-120.6 138.5 -64.3 3.2 30.3 82 83 A F E +CD 75 97B 0 -7,-2.0 -7,-3.1 -2,-0.4 2,-0.3 -0.990 20.2 147.1-131.5 132.8 -60.7 3.8 29.4 83 84 A Y E - 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