==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-OCT-04 1XQW . COMPND 2 MOLECULE: PROLINE IMINOPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOPLASMA ACIDOPHILUM; . AUTHOR P.GOETTIG,H.BRANDSTETTER,M.GROLL,W.GOEHRING,P.V.KONAREV, . 294 3 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11953.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 75.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 4.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 21 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 31.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.0 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 1 0 0 0 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 3 1 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 PARALLEL BRIDGES PER LADDER . 1 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 E 0 0 242 0, 0.0 19,-0.2 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 130.7 -0.6 -9.8 24.3 2 5 A a - 0 0 22 17,-0.1 2,-0.6 1,-0.1 17,-0.3 -0.244 360.0-112.3 -71.6 160.9 3.1 -9.8 23.3 3 6 A I E -A 18 0A 91 15,-2.9 15,-2.6 2,-0.0 2,-0.4 -0.871 33.2-164.2-100.2 118.1 5.9 -11.1 25.5 4 7 A E E +A 17 0A 113 -2,-0.6 2,-0.3 13,-0.2 13,-0.2 -0.807 14.3 164.6-103.6 141.2 8.2 -8.3 26.7 5 8 A N E -A 16 0A 76 11,-2.0 11,-1.9 -2,-0.4 2,-0.3 -0.944 32.3-146.9-148.2 167.9 11.6 -8.9 28.2 6 9 A Y E +A 15 0A 110 -2,-0.3 2,-0.2 9,-0.2 9,-0.2 -0.741 40.5 155.4-140.9 83.7 14.9 -7.1 29.1 7 10 A A E -A 14 0A 32 7,-1.3 7,-3.1 -2,-0.3 2,-0.4 -0.711 45.1-100.9-113.9 164.0 17.7 -9.6 28.7 8 11 A K E +A 13 0A 125 5,-0.3 5,-0.3 -2,-0.2 -2,-0.0 -0.662 41.4 169.1 -85.2 133.5 21.4 -9.4 28.0 9 12 A V - 0 0 29 3,-3.0 2,-3.2 -2,-0.4 -1,-0.1 0.276 67.3 -4.0-110.3-122.4 22.6 -10.0 24.4 10 13 A N S S- 0 0 45 1,-0.2 3,-0.1 72,-0.2 72,-0.1 -0.168 134.1 -50.2 -70.7 50.6 26.0 -9.4 22.9 11 14 A G S S+ 0 0 40 -2,-3.2 2,-0.3 1,-0.2 -1,-0.2 0.161 122.8 73.8 107.4 -19.8 27.1 -7.9 26.2 12 15 A I S S- 0 0 12 -5,-0.1 -3,-3.0 55,-0.0 2,-0.6 -0.904 84.2 -98.9-129.2 158.4 24.4 -5.4 26.9 13 16 A Y E -A 8 0A 106 -2,-0.3 54,-2.1 -5,-0.3 2,-0.4 -0.633 40.7-171.2 -78.9 118.5 20.7 -5.5 28.0 14 17 A I E -A 7 0A 1 -7,-3.1 -7,-1.3 -2,-0.6 2,-0.4 -0.914 16.8-136.7-113.8 135.4 18.3 -5.2 25.1 15 18 A Y E +A 6 0A 16 44,-0.4 44,-2.0 -2,-0.4 2,-0.3 -0.732 29.7 174.9 -88.1 134.7 14.6 -4.7 25.4 16 19 A Y E -AB 5 58A 26 -11,-1.9 -11,-2.0 -2,-0.4 2,-0.5 -0.984 23.9-153.8-142.0 153.9 12.5 -6.7 23.0 17 20 A K E -AB 4 57A 26 40,-2.9 40,-3.3 -2,-0.3 2,-0.7 -0.966 10.9-165.1-130.6 110.5 8.8 -7.4 22.4 18 21 A L E -AB 3 56A 17 -15,-2.6 -15,-2.9 -2,-0.5 2,-0.8 -0.880 3.6-172.9-101.5 110.3 7.8 -10.7 20.8 19 22 A a E + B 0 55A 5 36,-3.0 36,-2.9 -2,-0.7 2,-0.2 -0.857 23.2 169.4-103.4 98.5 4.3 -10.8 19.4 20 23 A K + 0 0 122 -2,-0.8 33,-0.1 34,-0.2 7,-0.1 -0.537 12.2 5.3-109.5 173.3 3.6 -14.4 18.4 21 24 A A + 0 0 46 -2,-0.2 34,-0.1 31,-0.1 2,-0.1 0.293 21.0 146.1 54.7 173.4 0.8 -16.7 17.3 22 25 A P S S- 0 0 89 0, 0.0 30,-0.2 0, 0.0 3,-0.2 0.567 110.2 -19.6 -84.7 160.3 -1.9 -17.7 16.4 23 26 A E S S- 0 0 173 1,-0.2 2,-0.2 -2,-0.1 0, 0.0 0.943 85.9-143.7 44.7 65.8 -1.0 -20.5 14.0 24 27 A E + 0 0 69 1,-0.2 29,-0.2 29,-0.1 -1,-0.2 -0.397 32.8 170.1 -64.6 127.0 2.5 -19.2 13.3 25 28 A K - 0 0 139 27,-4.1 2,-0.3 1,-0.4 28,-0.2 0.627 68.3 -7.7-106.0 -26.4 3.6 -19.6 9.7 26 29 A A E -c 53 0A 7 26,-1.6 28,-2.9 2,-0.0 2,-0.4 -0.989 61.2-119.2-164.5 165.3 6.8 -17.5 10.0 27 30 A K E -c 54 0A 14 68,-0.4 70,-2.4 -2,-0.3 2,-0.4 -0.918 21.8-166.1-115.1 141.3 8.8 -15.2 12.2 28 31 A L E -cd 55 97A 0 26,-2.5 28,-3.2 -2,-0.4 2,-0.3 -0.976 5.0-158.5-132.9 120.3 9.7 -11.7 11.3 29 32 A M E -cd 56 98A 5 68,-2.4 70,-2.5 -2,-0.4 2,-0.4 -0.732 14.8-151.7 -92.8 145.4 12.4 -9.5 13.0 30 33 A T E - d 0 99A 1 26,-1.7 2,-0.5 -2,-0.3 70,-0.2 -0.922 8.8-158.0-122.2 143.5 12.1 -5.8 12.7 31 34 A M E - d 0 100A 3 68,-2.3 70,-2.2 -2,-0.4 73,-0.1 -0.945 15.7-148.2-122.6 111.5 14.8 -3.1 12.8 32 35 A H - 0 0 0 -2,-0.5 7,-0.1 26,-0.5 4,-0.1 -0.133 17.5-122.8 -67.8 171.4 13.6 0.5 13.6 33 36 A G >> + 0 0 0 5,-0.3 4,-1.5 70,-0.2 3,-0.6 0.128 65.6 78.8 -97.4-148.7 15.3 3.6 12.2 34 37 A G T 34 S- 0 0 0 258,-2.3 2,-0.2 1,-0.3 -1,-0.1 -0.882 87.1-111.1 125.3-100.4 17.0 6.6 13.5 35 38 A P T 34 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 171,-0.3 0.608 116.2 29.0 -65.6 149.7 19.7 5.5 14.2 36 39 A G T <4 S+ 0 0 0 -3,-0.6 166,-0.4 -2,-0.2 163,-0.3 0.659 91.7 108.4 106.4 16.1 18.5 6.1 17.8 37 40 A M < - 0 0 0 -4,-1.5 27,-0.9 26,-0.1 2,-0.3 0.418 62.8-116.4 -90.7-129.2 14.7 5.8 17.6 38 41 A S > - 0 0 0 25,-0.2 3,-0.6 26,-0.1 -5,-0.3 -0.957 23.7 -98.3-167.6 167.9 12.9 2.9 19.1 39 42 A H G > S+ 0 0 1 -2,-0.3 3,-2.8 1,-0.2 4,-0.3 0.762 98.1 93.0 -67.9 -24.8 10.7 -0.1 18.0 40 43 A D G > S+ 0 0 5 1,-0.3 3,-1.9 2,-0.2 -1,-0.2 0.790 76.5 55.8 -38.8 -49.9 7.5 1.9 19.0 41 44 A Y G < S+ 0 0 0 -3,-0.6 3,-0.3 1,-0.3 -1,-0.3 0.575 103.4 57.3 -69.3 -4.4 6.8 3.5 15.6 42 45 A L G X S+ 0 0 0 -3,-2.8 3,-2.8 1,-0.2 -1,-0.3 0.434 71.8 106.0-100.3 -1.1 6.7 0.0 13.9 43 46 A L G X + 0 0 17 -3,-1.9 3,-2.2 -4,-0.3 4,-0.2 0.726 63.6 74.2 -52.3 -23.8 4.0 -1.3 16.2 44 47 A S G > S+ 0 0 0 -3,-0.3 3,-1.3 1,-0.3 -1,-0.3 0.731 83.6 68.4 -63.6 -19.7 1.5 -1.1 13.4 45 48 A L G X S+ 0 0 0 -3,-2.8 3,-1.9 1,-0.3 -1,-0.3 0.620 75.7 85.7 -73.0 -12.3 3.2 -4.2 11.9 46 49 A R G X S+ 0 0 86 -3,-2.2 3,-2.0 1,-0.3 -1,-0.3 0.762 70.8 77.2 -59.2 -24.1 1.8 -6.1 14.8 47 50 A D G X S+ 0 0 36 -3,-1.3 3,-1.8 1,-0.3 -1,-0.3 0.803 78.1 73.1 -56.1 -30.8 -1.4 -6.5 12.7 48 51 A M G X >S+ 0 0 2 -3,-1.9 3,-1.7 1,-0.3 5,-1.5 0.626 73.8 80.2 -62.7 -13.6 0.5 -9.2 10.7 49 52 A T G X 5S+ 0 0 29 -3,-2.0 3,-1.4 1,-0.3 -1,-0.3 0.796 84.4 62.9 -63.6 -26.0 0.2 -11.7 13.6 50 53 A K G < 5S+ 0 0 154 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.663 98.5 56.9 -72.0 -14.7 -3.4 -12.3 12.4 51 54 A E G < 5S- 0 0 85 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.105 129.3 -93.5-101.4 19.9 -1.9 -13.6 9.2 52 55 A G T < 5S+ 0 0 7 -3,-1.4 -27,-4.1 1,-0.2 -26,-1.6 0.709 86.2 131.9 77.7 20.2 0.2 -16.2 10.9 53 56 A I E < - c 0 26A 1 -5,-1.5 2,-0.3 -29,-0.2 -1,-0.2 -0.907 47.9-149.3-113.5 111.6 3.3 -14.0 11.2 54 57 A T E - c 0 27A 1 -28,-2.9 -26,-2.5 -2,-0.6 2,-0.5 -0.611 18.7-152.1 -73.9 133.1 5.1 -13.8 14.5 55 58 A V E -Bc 19 28A 0 -36,-2.9 -36,-3.0 -2,-0.3 2,-0.6 -0.938 8.3-158.9-116.9 128.1 6.6 -10.3 14.8 56 59 A L E -Bc 18 29A 1 -28,-3.2 -26,-1.7 -2,-0.5 2,-0.3 -0.910 12.4-176.6-106.1 121.7 9.8 -9.5 16.9 57 60 A F E +B 17 0A 0 -40,-3.3 -40,-2.9 -2,-0.6 2,-0.3 -0.812 9.0 162.9-111.3 154.4 10.3 -5.9 18.0 58 61 A Y E -B 16 0A 3 -2,-0.3 2,-0.6 -42,-0.3 -26,-0.5 -0.933 38.9-118.4-170.4 148.4 13.3 -4.5 19.8 59 62 A D - 0 0 0 -44,-2.0 -44,-0.4 -2,-0.3 4,-0.1 -0.829 39.2-130.7 -92.2 118.0 15.1 -1.3 20.7 60 63 A Q > - 0 0 3 -2,-0.6 3,-2.4 1,-0.2 6,-0.3 -0.006 49.0 -53.4 -60.5 172.4 18.6 -1.4 19.3 61 64 A F T 3 S+ 0 0 3 1,-0.3 7,-0.2 12,-0.1 -1,-0.2 -0.174 128.8 5.9 -50.5 138.2 21.7 -0.6 21.4 62 65 A G T 3 S+ 0 0 0 5,-2.1 139,-0.5 1,-0.2 138,-0.4 0.487 109.2 119.7 65.2 4.6 21.4 2.8 23.2 63 66 A C S X S- 0 0 1 -3,-2.4 3,-2.6 4,-0.3 -1,-0.2 -0.775 76.2 -39.1-107.0 147.8 17.8 3.1 21.9 64 67 A G T 3 S- 0 0 6 -27,-0.9 -26,-0.1 -2,-0.3 -3,-0.0 -0.201 127.6 -9.4 48.8-113.8 14.6 3.4 23.7 65 68 A R T 3 S+ 0 0 60 -50,-0.1 -1,-0.3 -2,-0.1 2,-0.2 0.501 111.5 103.8 -93.5 -8.3 14.6 1.2 26.8 66 69 A S S < S- 0 0 2 -3,-2.6 -52,-0.2 -6,-0.3 -6,-0.1 -0.479 77.0-106.6 -79.7 146.5 17.8 -0.6 25.9 67 70 A E - 0 0 69 -54,-2.1 -5,-2.1 -2,-0.2 -4,-0.3 -0.321 32.6-114.2 -71.9 153.4 21.1 0.2 27.7 68 71 A E - 0 0 60 -7,-0.2 3,-0.1 -6,-0.2 -1,-0.1 -0.725 26.6-149.3 -90.8 133.8 23.8 2.1 25.9 69 72 A P - 0 0 12 0, 0.0 -1,-0.0 0, 0.0 5,-0.0 -0.221 43.9 -58.0 -87.5-175.2 27.1 0.4 25.1 70 73 A D > - 0 0 101 1,-0.1 3,-2.9 -2,-0.1 4,-0.1 -0.360 51.7-113.9 -65.1 144.7 30.5 2.0 24.8 71 74 A Q G > S+ 0 0 97 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.775 114.7 67.2 -48.7 -33.5 30.8 4.8 22.3 72 75 A S G 3 S+ 0 0 87 1,-0.3 -1,-0.3 2,-0.0 -2,-0.1 0.671 95.5 58.1 -65.4 -15.2 33.2 2.7 20.2 73 76 A K G < S+ 0 0 81 -3,-2.9 2,-2.3 1,-0.1 -1,-0.3 0.327 70.1 110.3 -97.9 8.6 30.3 0.3 19.6 74 77 A F < + 0 0 8 -3,-1.9 2,-0.3 -4,-0.1 -1,-0.1 -0.421 56.4 112.5 -80.9 65.8 28.1 3.0 17.9 75 78 A T S > S- 0 0 56 -2,-2.3 4,-1.7 1,-0.1 5,-0.1 -0.920 77.1-122.1-136.0 161.8 28.4 1.4 14.5 76 79 A I H > S+ 0 0 9 -2,-0.3 4,-2.2 2,-0.2 5,-0.1 0.889 113.9 58.5 -69.6 -38.0 26.2 -0.4 12.0 77 80 A D H > S+ 0 0 117 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.911 106.1 48.6 -57.8 -41.9 28.6 -3.4 12.1 78 81 A Y H > S+ 0 0 26 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.893 108.3 55.0 -64.5 -39.8 27.9 -3.6 15.9 79 82 A G H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.867 105.3 53.1 -61.4 -35.7 24.2 -3.4 15.2 80 83 A V H X S+ 0 0 5 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.947 111.2 44.1 -64.8 -48.5 24.4 -6.3 12.8 81 84 A E H X S+ 0 0 69 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.884 111.5 54.5 -63.8 -38.0 26.1 -8.6 15.4 82 85 A E H X S+ 0 0 2 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.924 109.8 48.7 -60.2 -42.6 23.7 -7.4 18.0 83 86 A A H X S+ 0 0 3 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.890 110.4 48.0 -65.0 -43.9 20.9 -8.5 15.7 84 87 A E H X S+ 0 0 25 -4,-2.3 4,-2.7 1,-0.2 5,-0.3 0.906 109.8 54.4 -66.3 -38.4 22.3 -11.9 14.9 85 88 A A H X S+ 0 0 29 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.912 109.8 47.0 -60.7 -42.9 22.8 -12.5 18.7 86 89 A L H < S+ 0 0 4 -4,-1.9 5,-0.2 2,-0.2 -1,-0.2 0.921 112.2 49.2 -66.2 -44.0 19.1 -11.7 19.3 87 90 A R H >X S+ 0 0 2 -4,-2.3 4,-3.4 1,-0.2 3,-1.0 0.943 117.7 40.5 -60.6 -49.2 17.8 -13.9 16.5 88 91 A S H 3X S+ 0 0 51 -4,-2.7 4,-2.2 1,-0.3 -2,-0.2 0.959 113.2 52.5 -64.1 -51.9 20.0 -16.9 17.7 89 92 A K H 3< S+ 0 0 173 -4,-2.8 -1,-0.3 -5,-0.3 -2,-0.2 0.154 123.8 30.7 -73.6 22.0 19.4 -16.3 21.4 90 93 A L H <4 S+ 0 0 50 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.2 0.458 134.7 20.5-143.2 -40.8 15.7 -16.3 20.7 91 94 A F H >< S- 0 0 17 -4,-3.4 3,-2.3 1,-0.3 2,-0.2 0.251 84.8-151.6-121.0 9.1 14.9 -18.6 17.7 92 95 A G T 3< S- 0 0 30 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 -0.359 72.6 -15.5 59.7-118.5 18.0 -20.7 17.6 93 96 A N T 3 S+ 0 0 142 -2,-0.2 -1,-0.3 2,-0.1 -5,-0.1 0.332 97.5 134.6-101.0 5.5 18.7 -21.9 14.1 94 97 A E < - 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