==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-FEB-98 2WEC . COMPND 2 MOLECULE: PENICILLOPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PENICILLIUM JANTHINELLUM; . AUTHOR J.DING,M.E.FRASER,M.N.G.JAMES . 323 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12808.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 34.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.2 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 . 4 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 . 39 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 3 2 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 RESIDUES PER ALPHA HELIX . 2 1 3 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 . 3 3 4 4 2 2 1 1 0 0 1 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 1 0 1 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 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 A 0 0 127 0, 0.0 2,-0.2 0, 0.0 147,-0.2 0.000 360.0 360.0 360.0 152.3 36.8 31.3 2.0 2 2 A A B +a 148 0A 32 145,-2.6 147,-2.5 142,-0.1 148,-0.3 -0.619 360.0 149.8 -98.7 161.4 35.4 27.8 2.4 3 3 A S + 0 0 63 -2,-0.2 2,-0.3 145,-0.2 165,-0.2 -0.939 12.9 173.7-171.1 162.7 32.0 26.2 2.3 4 4 A G E -B 167 0B 9 163,-2.0 163,-3.4 -2,-0.3 2,-0.4 -0.985 25.7-127.2-169.4 169.6 30.6 22.9 1.3 5 5 A V E -B 166 0B 66 88,-0.5 2,-0.4 -2,-0.3 161,-0.2 -0.992 17.6-167.5-131.3 127.2 27.6 20.6 1.2 6 6 A A E -B 165 0B 4 159,-2.7 159,-2.8 -2,-0.4 2,-0.5 -0.946 19.3-133.3-112.3 135.9 27.6 17.1 2.5 7 7 A T E -B 164 0B 72 -2,-0.4 2,-0.3 157,-0.2 157,-0.3 -0.765 18.1-161.0 -92.8 130.9 24.7 14.9 1.6 8 8 A N E -B 163 0B 0 155,-1.7 155,-2.4 -2,-0.5 11,-0.2 -0.762 1.9-162.2-104.0 158.5 23.0 12.8 4.3 9 9 A T E -G 18 0C 67 9,-1.8 9,-2.7 -2,-0.3 2,-0.1 -0.994 17.1-127.9-142.9 130.5 20.8 9.7 3.8 10 10 A P E -G 17 0C 20 0, 0.0 7,-0.2 0, 0.0 3,-0.1 -0.429 19.3-137.8 -75.4 148.7 18.4 8.2 6.3 11 11 A T > - 0 0 20 5,-2.1 3,-2.4 1,-0.3 149,-0.2 -0.235 60.2 -37.3 -88.9-172.0 18.6 4.5 7.1 12 12 A A G > S+ 0 0 76 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 -0.232 135.9 1.2 -53.9 134.9 15.5 2.4 7.4 13 13 A N G 3 S- 0 0 57 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.647 121.1 -80.3 59.5 18.8 12.6 4.3 9.1 14 14 A D G < S+ 0 0 0 -3,-2.4 -1,-0.3 2,-0.1 -2,-0.2 0.882 83.5 153.9 59.8 38.0 15.0 7.3 9.3 15 15 A E < - 0 0 100 -3,-1.6 2,-0.3 1,-0.2 285,-0.1 0.900 68.8 -6.1 -67.4 -35.1 16.5 5.8 12.4 16 16 A E - 0 0 17 -4,-0.1 -5,-2.1 201,-0.1 2,-0.5 -0.956 67.7-127.3-152.9 159.9 19.8 7.6 11.7 17 17 A Y E -G 10 0C 2 -2,-0.3 15,-0.8 -7,-0.2 2,-0.4 -0.982 24.5-160.3-116.2 124.6 21.3 9.8 9.0 18 18 A I E -GH 9 31C 30 -9,-2.7 -9,-1.8 -2,-0.5 13,-0.2 -0.853 9.2-176.2-110.9 147.6 24.7 8.9 7.5 19 19 A T E - H 0 30C 0 11,-2.5 11,-2.5 -2,-0.4 -11,-0.1 -0.999 30.3-111.8-140.2 137.6 27.1 11.1 5.6 20 20 A P E - H 0 29C 64 0, 0.0 73,-0.4 0, 0.0 2,-0.4 -0.452 33.3-176.3 -72.8 141.2 30.4 10.1 4.0 21 21 A V E - H 0 28C 0 7,-2.4 7,-2.8 -2,-0.1 2,-0.6 -0.998 17.0-142.0-140.4 130.3 33.6 11.5 5.6 22 22 A T E -IH 91 27C 43 69,-2.4 69,-2.9 -2,-0.4 2,-0.5 -0.864 19.9-179.9-100.6 124.7 37.1 11.0 4.2 23 23 A I E > S-IH 90 26C 0 3,-2.8 3,-2.1 -2,-0.6 67,-0.2 -0.975 72.5 -18.6-127.0 118.9 39.8 10.4 6.7 24 24 A G T 3 S- 0 0 21 65,-2.0 -1,-0.2 -2,-0.5 66,-0.1 0.877 129.3 -52.3 56.0 35.9 43.4 9.9 5.6 25 25 A G T 3 S+ 0 0 69 64,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.317 117.7 109.8 85.7 -11.7 42.0 9.0 2.2 26 26 A T E < -H 23 0C 58 -3,-2.1 -3,-2.8 32,-0.0 2,-0.5 -0.887 61.4-140.2-101.7 125.6 39.5 6.4 3.4 27 27 A T E -H 22 0C 71 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.698 23.0-180.0 -88.1 129.8 35.8 7.2 3.2 28 28 A L E -H 21 0C 0 -7,-2.8 -7,-2.4 -2,-0.5 2,-0.8 -0.888 30.4-120.1-125.5 151.1 33.6 6.1 6.1 29 29 A N E -H 20 0C 65 -2,-0.3 90,-3.0 -9,-0.2 91,-0.3 -0.848 39.8-172.4 -95.9 108.5 29.9 6.5 6.6 30 30 A L E -H 19 0C 0 -11,-2.5 -11,-2.5 -2,-0.8 2,-0.6 -0.753 27.8-129.9-108.5 151.5 29.4 8.5 9.8 31 31 A N E -Hj 18 121C 17 89,-2.3 91,-2.3 -2,-0.3 2,-0.5 -0.835 28.2-139.5 -91.3 118.2 26.4 9.5 11.9 32 32 A F E - j 0 122C 0 -15,-0.8 2,-0.5 -2,-0.6 91,-0.2 -0.743 22.2-170.9 -83.9 126.8 26.6 13.4 12.5 33 33 A D E > - j 0 123C 9 89,-2.3 91,-2.6 -2,-0.5 3,-1.5 -0.904 24.2-174.6-127.6 104.4 25.5 14.1 16.0 34 34 A T T 3 S+ 0 0 1 -2,-0.5 157,-0.4 1,-0.3 92,-0.2 0.475 85.7 68.8 -73.6 -0.4 24.9 17.7 17.3 35 35 A G T 3 S+ 0 0 13 90,-0.1 2,-0.3 155,-0.1 -1,-0.3 0.375 102.2 39.1 -96.7 -0.3 24.5 16.1 20.7 36 36 A S < - 0 0 8 -3,-1.5 89,-2.7 86,-0.1 88,-0.8 -0.943 63.7-143.7-144.1 167.7 28.1 15.0 21.3 37 37 A A + 0 0 2 92,-0.3 2,-0.4 -2,-0.3 93,-0.1 0.086 63.7 100.4-124.6 22.3 31.5 16.4 20.5 38 38 A D - 0 0 1 92,-0.1 2,-0.8 -5,-0.1 85,-0.7 -0.916 52.5-155.3-111.6 139.3 33.6 13.4 19.6 39 39 A L E +K 122 0C 5 -2,-0.4 64,-2.7 83,-0.2 2,-0.3 -0.911 33.4 163.5-107.4 105.9 34.6 12.2 16.2 40 40 A W E -Kl 121 103C 0 81,-2.0 81,-1.4 -2,-0.8 2,-0.3 -0.927 14.0-170.7-127.5 152.1 35.2 8.5 16.6 41 41 A V E -Kl 120 104C 0 62,-2.3 64,-2.6 -2,-0.3 79,-0.3 -0.960 33.4 -95.8-141.9 158.4 35.5 5.7 14.2 42 42 A F - 0 0 0 77,-2.5 15,-2.6 -2,-0.3 2,-0.3 -0.460 55.9-178.9 -64.2 140.4 35.7 2.0 13.7 43 43 A S B > -p 57 0D 0 62,-0.3 3,-1.7 13,-0.3 15,-0.2 -0.896 45.7 -98.7-142.0 172.2 39.4 1.2 13.4 44 44 A T T 3 S+ 0 0 58 13,-1.8 14,-0.1 -2,-0.3 7,-0.1 0.516 111.5 75.5 -69.0 -6.5 41.9 -1.6 12.8 45 45 A E T 3 S+ 0 0 64 60,-0.3 -1,-0.3 12,-0.3 3,-0.1 0.497 79.2 90.5 -84.8 -5.4 42.5 -1.7 16.6 46 46 A L S < S- 0 0 6 -3,-1.7 5,-0.1 1,-0.1 61,-0.1 -0.631 99.0 -82.6 -84.8 158.1 39.2 -3.4 17.1 47 47 A P >> - 0 0 63 0, 0.0 3,-1.4 0, 0.0 4,-0.8 -0.216 44.5-117.2 -55.1 140.1 38.9 -7.3 17.1 48 48 A A H >> S+ 0 0 76 1,-0.3 3,-0.8 2,-0.2 4,-0.6 0.835 113.9 60.3 -53.0 -34.2 38.7 -8.4 13.5 49 49 A S H 34 S+ 0 0 92 1,-0.3 3,-0.4 2,-0.2 -1,-0.3 0.821 103.9 50.7 -65.1 -30.7 35.3 -9.8 14.1 50 50 A Q H <4 S+ 0 0 41 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.607 100.1 62.9 -83.0 -13.7 34.0 -6.4 15.0 51 51 A Q H X< S+ 0 0 46 -3,-0.8 3,-1.5 -4,-0.8 -1,-0.2 0.647 79.4 114.5 -80.4 -18.0 35.5 -4.8 11.9 52 52 A S T 3< S+ 0 0 85 -4,-0.6 3,-0.1 -3,-0.4 -3,-0.0 -0.371 77.6 16.8 -59.7 132.3 33.2 -6.9 9.7 53 53 A G T 3 S+ 0 0 61 1,-0.3 2,-0.3 -2,-0.1 -1,-0.2 0.521 111.5 91.5 84.2 13.2 30.6 -5.1 7.8 54 54 A H S < S- 0 0 27 -3,-1.5 2,-0.4 65,-0.0 -1,-0.3 -0.877 75.9-120.9-134.4 164.3 32.3 -1.7 8.2 55 55 A S - 0 0 54 -2,-0.3 2,-0.4 -3,-0.1 -13,-0.3 -0.862 44.0-159.2 -95.4 138.8 34.7 0.6 6.5 56 56 A V - 0 0 35 -2,-0.4 2,-0.4 -15,-0.1 -13,-0.3 -0.935 17.0-123.3-130.1 149.9 37.5 1.1 9.1 57 57 A Y B -p 43 0D 1 -15,-2.6 -13,-1.8 -2,-0.4 -12,-0.3 -0.739 15.3-154.1 -87.8 133.6 40.2 3.6 9.7 58 58 A N >> - 0 0 64 -2,-0.4 3,-0.9 -15,-0.2 4,-0.7 -0.906 6.3-168.1-108.6 103.0 43.8 2.3 9.8 59 59 A P H 3> S+ 0 0 4 0, 0.0 4,-2.0 0, 0.0 3,-0.4 0.802 79.9 65.7 -61.6 -31.4 45.7 4.9 12.0 60 60 A S H 34 S+ 0 0 100 1,-0.2 5,-0.1 2,-0.2 -2,-0.0 0.821 94.4 58.8 -63.3 -32.5 49.1 3.4 11.1 61 61 A A H <4 S- 0 0 71 -3,-0.9 -1,-0.2 1,-0.1 -37,-0.0 0.870 132.6 -13.2 -68.0 -37.0 48.8 4.4 7.5 62 62 A T H < S+ 0 0 65 -4,-0.7 -2,-0.2 -3,-0.4 -1,-0.1 0.496 101.2 106.2-144.4 -12.8 48.3 8.2 7.8 63 63 A G < - 0 0 20 -4,-2.0 2,-0.6 -5,-0.3 25,-0.2 -0.362 56.1-138.7 -80.9 155.8 47.6 9.2 11.4 64 64 A K E -M 87 0C 162 23,-2.1 23,-2.0 -2,-0.1 2,-0.1 -0.971 28.5-132.4-110.8 115.5 49.8 10.9 13.9 65 65 A E E -M 86 0C 118 -2,-0.6 2,-1.0 21,-0.2 21,-0.3 -0.411 1.7-142.2 -70.6 140.6 49.4 9.4 17.4 66 66 A L E > - 0 0 42 19,-2.6 3,-1.9 -2,-0.1 19,-0.4 -0.846 30.4-136.4 -98.6 97.2 48.9 11.5 20.5 67 67 A S E 3 S+ 0 0 102 -2,-1.0 3,-0.1 1,-0.2 19,-0.0 -0.263 81.9 12.5 -58.6 133.0 50.9 9.4 22.9 68 68 A G E 3 S+ 0 0 66 1,-0.3 2,-0.3 66,-0.0 -1,-0.2 0.374 96.9 125.1 84.0 -3.4 49.1 9.0 26.3 69 69 A Y E < + 0 0 47 -3,-1.9 16,-0.6 16,-0.2 2,-0.3 -0.671 31.0 169.2 -92.4 143.1 45.8 10.3 25.1 70 70 A T E -MN 84 133C 74 63,-2.4 63,-2.9 -2,-0.3 2,-0.3 -0.898 16.5-156.0-140.8 171.8 42.5 8.3 25.5 71 71 A W E -M 83 0C 2 12,-1.8 12,-2.1 -2,-0.3 2,-0.3 -0.980 8.0-179.5-149.7 152.1 38.8 8.9 25.1 72 72 A S E -M 82 0C 80 -2,-0.3 2,-0.4 59,-0.3 10,-0.2 -0.915 10.2-175.7-155.8 125.9 35.7 7.2 26.5 73 73 A I E -M 81 0C 14 8,-2.9 8,-1.7 -2,-0.3 2,-0.4 -0.947 12.6-164.5-133.0 149.4 32.2 8.2 25.8 74 74 A S E -M 80 0C 97 -2,-0.4 2,-0.3 6,-0.2 6,-0.2 -0.998 14.9-151.2-132.5 130.4 28.7 7.2 27.0 75 75 A Y > - 0 0 37 4,-2.8 3,-2.2 -2,-0.4 -39,-0.0 -0.711 28.1-109.6-102.5 160.9 25.5 8.0 25.1 76 76 A G T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.3 0, 0.0 0.815 116.5 59.5 -54.3 -38.5 22.0 8.5 26.4 77 77 A D T 3 S- 0 0 123 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.474 122.4-104.7 -74.2 2.7 20.8 5.3 24.8 78 78 A G S < S+ 0 0 51 -3,-2.2 -2,-0.1 1,-0.3 2,-0.1 0.405 78.7 129.6 92.5 -1.6 23.3 3.4 26.9 79 79 A S - 0 0 3 30,-0.1 -4,-2.8 31,-0.1 -1,-0.3 -0.418 32.2-179.6 -81.7 163.8 25.9 2.7 24.3 80 80 A S E -M 74 0C 44 -6,-0.2 29,-2.4 -2,-0.1 2,-0.3 -0.979 12.2-177.3-157.0 164.3 29.5 3.5 24.8 81 81 A A E -MO 73 108C 4 -8,-1.7 -8,-2.9 -2,-0.3 2,-0.3 -0.973 3.8-174.6-161.7 157.8 32.9 3.3 23.1 82 82 A S E +MO 72 107C 30 25,-2.3 24,-3.2 -2,-0.3 25,-2.0 -0.983 18.0 120.9-155.9 161.5 36.5 4.1 24.0 83 83 A G E -MO 71 105C 4 -12,-2.1 -12,-1.8 -2,-0.3 22,-0.2 -0.945 49.0 -59.6 176.1-156.1 40.0 4.2 22.4 84 84 A N E -MO 70 104C 21 20,-1.4 20,-1.6 -2,-0.3 2,-0.4 -0.519 44.4-113.7-113.8-176.8 43.1 6.2 21.6 85 85 A V E + O 0 103C 0 -16,-0.6 -19,-2.6 -19,-0.4 2,-0.3 -0.970 26.6 167.9-137.5 142.1 43.7 9.3 19.5 86 86 A F E -MO 65 102C 14 16,-2.2 16,-3.9 -2,-0.4 2,-0.4 -0.899 27.8-129.3-137.0 160.0 45.4 10.3 16.3 87 87 A T E +MO 64 101C 29 -23,-2.0 -23,-2.1 -2,-0.3 2,-0.3 -0.891 41.1 145.1-110.6 148.1 45.3 13.5 14.2 88 88 A D E - 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