==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-OCT-98 1BXO . COMPND 2 MOLECULE: PROTEIN (PENICILLOPEPSIN); . SOURCE 2 ORGANISM_SCIENTIFIC: PENICILLIUM JANTHINELLUM; . AUTHOR A.R.KHAN,J.C.PARRISH,M.E.FRASER,W.W.SMITH,P.A.BARTLETT,M.N.G . 323 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13030.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 71.8 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 . 110 34.1 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 . 40 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 12.1 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 5 1 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 4 3 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 0 125 0, 0.0 2,-0.3 0, 0.0 147,-0.2 0.000 360.0 360.0 360.0 161.6 36.9 31.0 1.8 2 2 A A B +a 148 0A 28 145,-2.6 147,-2.2 142,-0.2 148,-0.3 -0.693 360.0 151.6-100.6 146.6 35.6 27.5 2.2 3 3 A S + 0 0 64 -2,-0.3 2,-0.3 145,-0.2 165,-0.2 -0.954 11.7 168.0-154.6 165.8 32.0 26.1 2.0 4 4 A G E -B 167 0B 10 163,-2.0 163,-3.1 -2,-0.3 2,-0.5 -0.975 31.6-121.2-170.4 166.4 30.5 22.8 1.0 5 5 A V E -B 166 0B 66 88,-0.4 2,-0.5 -2,-0.3 161,-0.2 -0.981 21.0-166.0-117.8 118.1 27.5 20.6 0.9 6 6 A A E -B 165 0B 4 159,-2.9 159,-2.5 -2,-0.5 2,-0.5 -0.923 18.9-136.1-100.8 129.5 27.7 17.1 2.5 7 7 A T E -B 164 0B 74 -2,-0.5 2,-0.3 157,-0.2 157,-0.3 -0.774 18.1-162.6 -91.4 128.7 24.8 14.8 1.5 8 8 A N E -B 163 0B 0 155,-1.4 155,-1.9 -2,-0.5 11,-0.2 -0.674 3.4-163.6-105.3 157.3 23.1 12.7 4.3 9 9 A T E -G 18 0C 75 9,-1.9 9,-2.6 -2,-0.3 2,-0.2 -0.988 18.1-127.6-139.4 130.3 21.0 9.7 3.8 10 10 A P E -G 17 0C 21 0, 0.0 7,-0.3 0, 0.0 3,-0.1 -0.511 20.2-133.9 -71.3 146.5 18.6 8.1 6.4 11 11 A T > - 0 0 20 5,-2.8 3,-2.6 1,-0.2 149,-0.2 -0.160 60.0 -42.0 -77.2-175.5 18.8 4.4 7.3 12 12 A A G > S+ 0 0 77 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 -0.229 135.4 3.1 -56.4 138.3 15.7 2.3 7.5 13 13 A N G 3 S- 0 0 56 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.540 120.8 -81.8 60.4 16.0 12.9 4.2 9.3 14 14 A D G < S+ 0 0 1 -3,-2.6 -1,-0.3 2,-0.1 -2,-0.2 0.857 82.8 152.4 57.4 40.8 15.2 7.2 9.5 15 15 A E S < S- 0 0 96 -3,-1.6 2,-0.3 1,-0.2 285,-0.1 0.897 70.5 -7.8 -65.9 -40.9 16.8 5.7 12.6 16 16 A E - 0 0 22 -4,-0.1 -5,-2.8 -7,-0.0 2,-0.4 -0.948 69.2-124.2-147.5 167.0 20.1 7.5 11.9 17 17 A Y E -G 10 0C 3 -2,-0.3 15,-0.5 -7,-0.3 2,-0.4 -0.960 22.9-156.5-120.9 132.7 21.5 9.7 9.1 18 18 A I E -GH 9 31C 15 -9,-2.6 -9,-1.9 -2,-0.4 13,-0.2 -0.916 10.9-178.7-117.6 139.8 24.8 8.8 7.4 19 19 A T E - H 0 30C 0 11,-2.4 11,-2.5 -2,-0.4 2,-0.2 -0.999 29.5-115.4-137.6 134.4 27.2 11.1 5.6 20 20 A P E - H 0 29C 65 0, 0.0 73,-0.4 0, 0.0 2,-0.4 -0.463 31.4-177.3 -76.6 145.4 30.5 10.1 3.8 21 21 A V E - H 0 28C 0 7,-2.5 7,-2.9 -2,-0.2 2,-0.6 -0.999 19.2-140.2-140.8 131.0 33.8 11.5 5.2 22 22 A T E -IH 91 27C 46 69,-2.3 69,-2.6 -2,-0.4 2,-0.5 -0.867 20.9-177.9-100.5 122.5 37.3 10.9 3.7 23 23 A I E > S-IH 90 26C 1 3,-3.0 3,-2.3 -2,-0.6 67,-0.2 -0.970 72.5 -20.9-122.8 116.2 40.0 10.4 6.3 24 24 A G T 3 S- 0 0 20 65,-2.3 -1,-0.2 -2,-0.5 66,-0.1 0.891 129.7 -50.7 55.1 36.4 43.6 9.9 5.1 25 25 A G T 3 S+ 0 0 67 64,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.316 117.3 108.0 85.3 -11.3 42.2 8.9 1.8 26 26 A T E < -H 23 0C 60 -3,-2.3 -3,-3.0 32,-0.0 2,-0.5 -0.893 62.8-137.2-102.4 129.9 39.7 6.3 3.0 27 27 A T E -H 22 0C 70 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.742 23.8-177.0 -92.6 127.6 36.0 7.1 2.8 28 28 A L E -H 21 0C 0 -7,-2.9 -7,-2.5 -2,-0.5 2,-0.8 -0.888 28.7-124.7-116.7 150.2 33.8 6.1 5.9 29 29 A N E -H 20 0C 73 -2,-0.3 90,-2.8 -9,-0.2 91,-0.3 -0.850 40.6-174.5 -96.8 107.7 30.1 6.5 6.4 30 30 A L E -H 19 0C 0 -11,-2.5 -11,-2.4 -2,-0.8 2,-0.7 -0.728 29.7-123.4-110.5 154.1 29.7 8.5 9.7 31 31 A N E -Hj 18 121C 12 89,-2.4 91,-2.3 -2,-0.3 2,-0.4 -0.822 27.8-141.2 -91.9 107.3 26.7 9.6 11.8 32 32 A F E - j 0 122C 1 -2,-0.7 2,-0.5 -15,-0.5 91,-0.2 -0.648 23.7-170.3 -75.0 124.6 26.9 13.4 12.1 33 33 A D E > - j 0 123C 8 89,-2.7 91,-2.6 -2,-0.4 3,-1.5 -0.893 27.5-175.5-132.3 101.8 25.9 14.2 15.7 34 34 A T T 3 S+ 0 0 1 -2,-0.5 157,-0.5 1,-0.3 92,-0.2 0.529 86.2 67.3 -72.3 -3.2 25.1 17.8 17.0 35 35 A G T 3 S+ 0 0 15 90,-0.1 2,-0.3 155,-0.1 -1,-0.3 0.349 104.1 36.7 -94.5 1.0 24.7 16.2 20.5 36 36 A S < - 0 0 9 -3,-1.5 89,-2.7 86,-0.1 88,-0.8 -0.946 63.5-142.2-148.2 170.4 28.4 15.2 21.0 37 37 A A + 0 0 2 92,-0.4 2,-0.4 -2,-0.3 93,-0.1 0.125 62.7 103.0-127.0 23.6 31.9 16.5 20.2 38 38 A D - 0 0 0 92,-0.1 85,-0.8 -5,-0.1 2,-0.8 -0.912 51.4-155.6-113.4 135.2 34.0 13.4 19.2 39 39 A L E +K 122 0C 5 -2,-0.4 64,-2.6 83,-0.3 2,-0.4 -0.939 33.8 166.8-102.9 100.1 35.0 12.3 15.7 40 40 A W E -Kl 121 103C 0 81,-1.8 81,-1.7 -2,-0.8 2,-0.3 -0.937 13.8-168.4-124.4 148.1 35.6 8.6 16.3 41 41 A V E -Kl 120 104C 0 62,-2.4 64,-2.7 -2,-0.4 79,-0.3 -0.967 32.1-103.4-136.0 145.6 36.0 5.8 13.7 42 42 A F - 0 0 0 77,-2.5 15,-2.7 -2,-0.3 2,-0.3 -0.452 56.3-177.7 -56.2 141.6 36.1 2.0 13.4 43 43 A S B > -p 57 0D 0 62,-0.3 3,-1.8 13,-0.3 15,-0.2 -0.897 46.0 -97.2-143.9 170.7 39.8 1.2 13.0 44 44 A T T 3 S+ 0 0 56 13,-2.0 14,-0.1 -2,-0.3 4,-0.1 0.492 113.3 73.4 -69.7 -3.7 42.4 -1.5 12.5 45 45 A E T 3 S+ 0 0 62 60,-0.4 -1,-0.3 12,-0.3 3,-0.1 0.517 80.3 89.5 -85.4 -10.0 42.9 -1.5 16.3 46 46 A L S < S- 0 0 6 -3,-1.8 61,-0.1 1,-0.1 5,-0.1 -0.572 99.4 -86.5 -75.1 155.8 39.5 -3.3 16.7 47 47 A P >> - 0 0 63 0, 0.0 3,-1.5 0, 0.0 4,-0.9 -0.276 42.6-114.1 -55.3 144.4 39.5 -7.1 16.6 48 48 A A H >> S+ 0 0 80 1,-0.3 4,-0.9 2,-0.2 3,-0.9 0.871 114.8 59.6 -54.4 -37.3 39.2 -8.3 13.1 49 49 A S H 34 S+ 0 0 100 1,-0.3 -1,-0.3 2,-0.2 3,-0.2 0.808 104.6 50.5 -64.1 -28.7 35.7 -9.8 13.6 50 50 A Q H <4 S+ 0 0 47 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.648 101.9 62.0 -83.4 -15.0 34.4 -6.3 14.6 51 51 A Q H X< S+ 0 0 46 -4,-0.9 3,-1.8 -3,-0.9 -1,-0.2 0.693 79.6 108.8 -75.4 -29.9 35.9 -4.7 11.5 52 52 A S T 3< S+ 0 0 96 -4,-0.9 3,-0.1 1,-0.2 -3,-0.0 -0.255 80.9 21.0 -57.3 138.2 33.6 -6.9 9.2 53 53 A G T 3 S+ 0 0 58 1,-0.3 2,-0.3 64,-0.0 -1,-0.2 0.483 113.0 91.6 81.7 4.7 30.8 -5.0 7.5 54 54 A H S < S- 0 0 30 -3,-1.8 2,-0.4 65,-0.0 -1,-0.3 -0.889 75.2-124.9-124.5 157.4 32.6 -1.7 7.9 55 55 A S - 0 0 53 -2,-0.3 2,-0.4 -26,-0.1 -13,-0.2 -0.822 43.3-157.1 -85.9 140.3 35.0 0.6 6.2 56 56 A V - 0 0 30 -2,-0.4 2,-0.4 -15,-0.1 -13,-0.3 -0.927 16.4-120.3-129.7 147.7 37.9 1.1 8.7 57 57 A Y B -p 43 0D 2 -15,-2.7 -13,-2.0 -2,-0.4 -12,-0.3 -0.688 17.5-157.8 -81.6 131.7 40.5 3.7 9.4 58 58 A N >> - 0 0 68 -2,-0.4 3,-1.2 -15,-0.2 4,-0.8 -0.864 8.2-175.0-110.0 97.2 44.2 2.5 9.3 59 59 A P H 3> S+ 0 0 3 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.783 76.3 68.0 -65.1 -29.0 46.1 5.0 11.3 60 60 A S H 34 S+ 0 0 115 1,-0.2 -2,-0.0 2,-0.2 0, 0.0 0.814 97.9 54.7 -60.6 -33.2 49.5 3.4 10.5 61 61 A A H <4 S- 0 0 73 -3,-1.2 -1,-0.2 1,-0.1 -37,-0.0 0.899 133.8 -11.3 -71.3 -42.1 49.1 4.6 6.9 62 62 A T H < S+ 0 0 62 -4,-0.8 -2,-0.2 -3,-0.1 2,-0.2 0.503 101.3 102.8-139.1 -8.4 48.5 8.3 7.3 63 63 A G < - 0 0 16 -4,-2.2 2,-0.5 -5,-0.3 25,-0.2 -0.457 53.8-141.8 -88.3 157.2 47.9 9.3 10.9 64 64 A K E -M 87 0C 152 23,-2.2 23,-2.7 -2,-0.2 -4,-0.1 -0.953 27.6-127.5-117.3 117.0 50.2 11.0 13.4 65 65 A E E -M 86 0C 134 -2,-0.5 2,-0.7 21,-0.2 21,-0.3 -0.211 1.8-141.0 -61.8 147.3 49.8 9.8 16.9 66 66 A L E > - 0 0 44 19,-2.7 3,-2.0 3,-0.1 19,-0.3 -0.913 34.5-136.5 -97.3 95.0 49.2 11.9 20.0 67 67 A S E 3 S+ 0 0 98 -2,-0.7 3,-0.1 1,-0.3 19,-0.0 -0.285 83.0 12.6 -62.6 134.4 51.4 10.0 22.3 68 68 A G E 3 S+ 0 0 70 1,-0.3 2,-0.3 -2,-0.1 -1,-0.3 0.476 99.2 122.8 87.6 -3.9 49.8 9.5 25.6 69 69 A Y E < + 0 0 48 -3,-2.0 16,-0.6 16,-0.2 -1,-0.3 -0.720 30.8 167.3 -97.4 145.9 46.3 10.6 24.5 70 70 A T E -MN 84 133C 73 63,-2.4 63,-3.0 -2,-0.3 2,-0.3 -0.876 17.6-150.0-140.7 173.1 43.1 8.5 24.8 71 71 A W E +M 83 0C 4 12,-2.0 12,-2.2 -2,-0.3 2,-0.3 -0.992 11.4 176.8-148.2 156.2 39.4 9.0 24.5 72 72 A S E -M 82 0C 84 -2,-0.3 2,-0.3 59,-0.3 10,-0.2 -0.859 10.6-176.0-161.1 121.8 36.3 7.3 26.0 73 73 A I E -M 81 0C 16 8,-2.6 8,-1.8 -2,-0.3 2,-0.4 -0.927 10.0-166.1-128.9 147.9 32.7 8.3 25.4 74 74 A S E -M 80 0C 92 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.987 12.9-153.8-132.4 140.5 29.3 7.2 26.7 75 75 A Y > - 0 0 40 4,-2.6 3,-2.3 -2,-0.4 -39,-0.0 -0.683 32.2-100.1-116.7 168.0 25.9 8.1 25.2 76 76 A G T 3 S+ 0 0 92 1,-0.3 -1,-0.0 -2,-0.2 -2,-0.0 0.808 119.1 55.4 -60.7 -31.9 22.3 8.5 26.5 77 77 A D T 3 S- 0 0 101 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.351 122.1-103.7 -81.0 8.2 21.2 5.0 25.2 78 78 A G S < S+ 0 0 57 -3,-2.3 -2,-0.1 1,-0.3 33,-0.1 0.412 77.7 136.6 85.0 -1.7 24.1 3.4 27.2 79 79 A S + 0 0 4 30,-0.1 -4,-2.6 31,-0.1 -1,-0.3 -0.323 28.2 176.7 -73.2 162.7 26.3 2.8 24.2 80 80 A S E -M 74 0C 50 -6,-0.2 29,-2.5 -3,-0.1 2,-0.3 -0.989 16.8-174.9-160.3 163.4 30.0 3.6 24.5 81 81 A A E +MO 73 108C 4 -8,-1.8 -8,-2.6 -2,-0.3 2,-0.3 -0.969 7.1 179.8-160.0 159.0 33.4 3.4 22.7 82 82 A S E +MO 72 107C 34 25,-2.3 24,-2.9 -2,-0.3 25,-2.1 -0.987 16.9 117.2-157.6 165.1 37.0 4.2 23.4 83 83 A G E -MO 71 105C 4 -12,-2.2 -12,-2.0 -2,-0.3 22,-0.2 -0.932 52.0 -54.0 170.6-147.6 40.5 4.2 22.0 84 84 A N E -MO 70 104C 36 20,-1.5 20,-1.8 -2,-0.3 2,-0.4 -0.547 45.4-110.1-123.4-178.5 43.5 6.3 21.1 85 85 A V E + O 0 103C 2 -16,-0.6 -19,-2.7 -19,-0.3 2,-0.3 -0.973 26.7 170.0-133.2 135.0 44.1 9.5 18.9 86 86 A F E -MO 65 102C 22 16,-2.4 16,-3.4 -2,-0.4 2,-0.3 -0.965 27.5-130.1-132.2 147.8 45.8 10.4 15.7 87 87 A T E +MO 64 101C 32 -23,-2.7 -23,-2.2 -2,-0.3 2,-0.3 -0.791 42.1 144.8 -96.7 147.9 45.7 13.6 13.6 88 88 A D E - 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