==== 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 1BXQ . COMPND 2 MOLECULE: PROTEIN (PENICILLOPEPSIN); . SOURCE 2 ORGANISM_SCIENTIFIC: PENICILLIUM JANTHINELLUM; . AUTHOR J.C.PARRISH,A.R.KHAN,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) . 12770.0 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 . 41 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 11.8 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 0 127 0, 0.0 2,-0.3 0, 0.0 147,-0.2 0.000 360.0 360.0 360.0 158.1 36.5 31.1 1.7 2 2 A A B +a 148 0A 32 145,-2.4 147,-2.5 142,-0.2 148,-0.3 -0.707 360.0 150.6-109.5 160.0 35.1 27.6 1.9 3 3 A S + 0 0 61 -2,-0.3 2,-0.3 145,-0.2 165,-0.2 -0.945 12.3 172.6-166.7 165.8 31.7 26.1 2.0 4 4 A G E -B 167 0B 9 163,-2.0 163,-3.3 -2,-0.3 2,-0.5 -0.974 29.6-119.3-174.2 165.7 30.2 22.8 0.9 5 5 A V E -B 166 0B 66 88,-0.5 2,-0.5 -2,-0.3 161,-0.2 -0.975 21.5-166.8-117.4 117.8 27.2 20.6 0.8 6 6 A A E -B 165 0B 4 159,-3.0 159,-2.5 -2,-0.5 2,-0.5 -0.922 18.9-135.7-103.1 128.1 27.4 17.2 2.5 7 7 A T E -B 164 0B 74 -2,-0.5 2,-0.3 157,-0.2 157,-0.2 -0.736 17.6-162.6 -92.0 129.5 24.5 14.8 1.6 8 8 A N E -B 163 0B 0 155,-1.4 155,-2.2 -2,-0.5 11,-0.2 -0.732 2.0-163.4-106.0 151.6 22.9 12.8 4.3 9 9 A T E -G 18 0C 74 9,-1.9 9,-2.9 -2,-0.3 2,-0.2 -0.995 17.8-127.8-135.3 130.3 20.8 9.7 3.8 10 10 A P E -G 17 0C 21 0, 0.0 7,-0.2 0, 0.0 3,-0.1 -0.558 19.1-135.3 -73.8 145.3 18.4 8.2 6.4 11 11 A T > - 0 0 20 5,-2.5 3,-2.6 1,-0.2 149,-0.2 -0.109 60.7 -39.2 -77.7-176.5 18.6 4.5 7.2 12 12 A A G > S+ 0 0 75 1,-0.3 3,-1.4 2,-0.2 -1,-0.2 -0.248 135.1 0.8 -57.5 136.5 15.5 2.4 7.5 13 13 A N G 3 S- 0 0 55 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.578 121.3 -80.3 59.1 17.4 12.6 4.3 9.2 14 14 A D G < S+ 0 0 1 -3,-2.6 -1,-0.3 2,-0.1 -2,-0.2 0.882 82.5 153.7 60.0 39.9 15.0 7.3 9.4 15 15 A E S < S- 0 0 96 -3,-1.4 2,-0.3 1,-0.2 285,-0.1 0.908 70.7 -9.2 -66.1 -39.0 16.6 5.7 12.5 16 16 A E - 0 0 19 -4,-0.1 -5,-2.5 201,-0.0 2,-0.4 -0.950 69.7-122.6-150.5 165.0 19.8 7.6 11.8 17 17 A Y E -G 10 0C 2 -2,-0.3 15,-0.6 -7,-0.2 2,-0.4 -0.981 22.7-154.2-117.4 133.7 21.3 9.7 9.0 18 18 A I E -GH 9 31C 17 -9,-2.9 -9,-1.9 -2,-0.4 13,-0.2 -0.866 11.8-178.9-114.1 139.2 24.5 8.8 7.3 19 19 A T E - H 0 30C 0 11,-2.6 11,-2.5 -2,-0.4 -11,-0.2 -1.000 29.3-116.8-137.3 130.9 27.0 11.2 5.5 20 20 A P E - H 0 29C 61 0, 0.0 73,-0.5 0, 0.0 2,-0.4 -0.471 30.6-176.2 -75.6 144.1 30.2 10.2 3.8 21 21 A V E - H 0 28C 0 7,-2.4 7,-2.9 -2,-0.2 2,-0.6 -0.998 18.6-141.2-139.6 128.3 33.5 11.5 5.1 22 22 A T E -IH 91 27C 45 69,-2.4 69,-2.5 -2,-0.4 2,-0.5 -0.871 19.8-176.1-100.0 121.3 36.9 11.0 3.6 23 23 A I E > S-IH 90 26C 0 3,-3.0 3,-2.2 -2,-0.6 67,-0.2 -0.969 73.1 -23.6-119.6 116.4 39.6 10.4 6.2 24 24 A G T 3 S- 0 0 20 65,-2.4 -1,-0.2 -2,-0.5 34,-0.1 0.895 128.5 -50.1 48.9 44.9 43.1 10.1 4.9 25 25 A G T 3 S+ 0 0 70 64,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.356 117.6 107.6 77.1 -6.8 41.7 9.0 1.6 26 26 A T E < -H 23 0C 60 -3,-2.2 -3,-3.0 32,-0.0 2,-0.5 -0.911 63.2-138.6-102.3 130.0 39.3 6.3 2.9 27 27 A T E -H 22 0C 69 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.756 23.3-178.6 -91.1 125.9 35.6 7.1 2.8 28 28 A L E -H 21 0C 0 -7,-2.9 -7,-2.4 -2,-0.5 2,-0.8 -0.889 29.3-123.7-116.0 151.8 33.5 6.1 5.8 29 29 A N E -H 20 0C 71 -2,-0.3 90,-2.9 -9,-0.2 91,-0.3 -0.852 39.7-173.0 -97.8 108.9 29.8 6.6 6.3 30 30 A L E -H 19 0C 0 -11,-2.5 -11,-2.6 -2,-0.8 2,-0.7 -0.718 28.9-124.1-112.1 152.0 29.4 8.6 9.6 31 31 A N E -Hj 18 121C 14 89,-2.3 91,-2.3 -2,-0.3 2,-0.4 -0.849 28.7-140.0 -90.5 106.0 26.5 9.6 11.7 32 32 A F E - j 0 122C 0 -2,-0.7 2,-0.5 -15,-0.6 91,-0.2 -0.647 23.8-169.1 -74.9 125.9 26.6 13.4 12.0 33 33 A D E > - j 0 123C 8 89,-3.0 91,-2.6 -2,-0.4 3,-1.5 -0.886 28.1-178.6-132.3 96.9 25.7 14.2 15.6 34 34 A T T 3 S+ 0 0 1 -2,-0.5 157,-0.5 1,-0.3 92,-0.2 0.494 85.2 68.3 -70.4 -2.1 24.9 17.7 16.9 35 35 A G T 3 S+ 0 0 13 90,-0.1 2,-0.3 155,-0.1 -1,-0.3 0.346 104.7 33.6 -93.6 -4.5 24.4 16.1 20.3 36 36 A S < - 0 0 9 -3,-1.5 89,-2.6 86,-0.1 88,-0.9 -0.940 64.7-139.3-147.4 172.2 28.1 15.2 20.9 37 37 A A + 0 0 1 92,-0.4 2,-0.4 -2,-0.3 93,-0.1 0.117 63.3 103.2-126.8 23.0 31.6 16.5 20.0 38 38 A D - 0 0 1 -5,-0.1 85,-1.0 92,-0.1 2,-0.7 -0.889 51.2-155.2-114.8 136.9 33.6 13.5 19.1 39 39 A L E +K 122 0C 3 -2,-0.4 64,-2.6 83,-0.3 2,-0.4 -0.934 33.5 165.8-103.5 104.2 34.7 12.3 15.6 40 40 A W E -Kl 121 103C 0 81,-1.8 81,-1.6 -2,-0.7 2,-0.3 -0.933 13.9-169.0-129.0 148.6 35.2 8.5 16.1 41 41 A V E -Kl 120 104C 0 62,-2.3 64,-2.7 -2,-0.4 79,-0.3 -0.970 33.0-101.2-135.9 147.1 35.6 5.8 13.6 42 42 A F - 0 0 1 77,-2.5 15,-2.7 -2,-0.3 2,-0.3 -0.422 56.9-176.3 -56.1 139.8 35.7 2.0 13.3 43 43 A S B > -p 57 0D 0 62,-0.3 3,-1.6 13,-0.3 15,-0.2 -0.897 45.1 -98.9-142.4 170.6 39.4 1.3 12.9 44 44 A T T 3 S+ 0 0 57 13,-1.9 14,-0.1 -2,-0.3 4,-0.1 0.469 112.9 72.7 -70.6 -4.9 42.0 -1.4 12.4 45 45 A E T 3 S+ 0 0 63 60,-0.3 -1,-0.3 12,-0.3 3,-0.1 0.566 81.1 90.2 -79.7 -15.0 42.5 -1.5 16.2 46 46 A L S < S- 0 0 5 -3,-1.6 61,-0.1 1,-0.1 5,-0.1 -0.597 99.8 -86.2 -76.3 156.2 39.1 -3.2 16.6 47 47 A P >> - 0 0 63 0, 0.0 3,-1.2 0, 0.0 4,-0.9 -0.283 42.3-115.0 -55.6 142.0 39.0 -7.0 16.6 48 48 A A H >> S+ 0 0 75 1,-0.3 3,-1.0 2,-0.2 4,-0.9 0.859 114.0 59.3 -50.0 -38.0 38.8 -8.2 12.9 49 49 A S H 34 S+ 0 0 92 1,-0.3 3,-0.3 2,-0.2 -1,-0.3 0.835 104.2 50.8 -67.1 -29.4 35.3 -9.7 13.5 50 50 A Q H <4 S+ 0 0 43 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.619 102.6 60.5 -81.4 -13.5 34.0 -6.3 14.6 51 51 A Q H X< S+ 0 0 46 -3,-1.0 3,-1.9 -4,-0.9 -1,-0.2 0.669 79.3 110.4 -80.1 -20.4 35.4 -4.6 11.4 52 52 A S T 3< S+ 0 0 84 -4,-0.9 3,-0.1 -3,-0.3 -3,-0.0 -0.311 80.6 21.3 -60.7 136.7 33.3 -6.8 9.2 53 53 A G T 3 S+ 0 0 62 1,-0.3 2,-0.3 64,-0.0 -1,-0.3 0.446 112.2 91.2 86.6 -0.1 30.5 -4.9 7.4 54 54 A H S < S- 0 0 28 -3,-1.9 2,-0.4 65,-0.0 -1,-0.3 -0.887 75.5-123.1-125.6 157.6 32.3 -1.6 7.9 55 55 A S - 0 0 53 -2,-0.3 2,-0.4 -26,-0.1 -13,-0.2 -0.822 43.8-156.7 -84.6 137.4 34.7 0.7 6.2 56 56 A V - 0 0 31 -2,-0.4 2,-0.4 -15,-0.1 -13,-0.3 -0.929 15.4-122.6-128.5 148.3 37.5 1.2 8.6 57 57 A Y B -p 43 0D 2 -15,-2.7 -13,-1.9 -2,-0.4 -12,-0.3 -0.718 15.2-157.8 -84.9 132.6 40.2 3.7 9.3 58 58 A N >> - 0 0 61 -2,-0.4 3,-1.2 -15,-0.2 4,-0.9 -0.910 6.7-173.1-108.4 97.6 43.8 2.6 9.3 59 59 A P H 3> S+ 0 0 2 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.800 79.6 65.4 -64.2 -28.0 45.7 5.2 11.3 60 60 A S H 34 S+ 0 0 113 1,-0.2 5,-0.0 2,-0.2 -3,-0.0 0.769 98.1 55.1 -66.5 -24.2 49.0 3.6 10.4 61 61 A A H <4 S- 0 0 70 -3,-1.2 -1,-0.2 1,-0.1 -37,-0.0 0.903 135.4 -11.7 -72.8 -44.1 48.6 4.6 6.8 62 62 A T H < S+ 0 0 53 -4,-0.9 -2,-0.2 -3,-0.1 27,-0.1 0.510 102.1 104.4-137.1 -11.5 48.0 8.3 7.2 63 63 A G < - 0 0 10 -4,-2.1 2,-0.5 -5,-0.3 25,-0.2 -0.429 51.9-144.6 -85.1 156.5 47.4 9.4 10.8 64 64 A K E -M 87 0C 141 23,-2.0 23,-2.6 -2,-0.1 -4,-0.1 -0.976 28.5-122.9-117.7 115.9 49.7 11.1 13.2 65 65 A E E -M 86 0C 126 -2,-0.5 2,-1.0 21,-0.3 21,-0.3 -0.168 3.4-137.7 -57.0 144.5 49.2 10.0 16.8 66 66 A L E > - 0 0 42 19,-2.6 3,-2.5 3,-0.1 19,-0.3 -0.890 43.1-122.0 -95.0 96.8 48.4 12.4 19.6 67 67 A S E 3 S- 0 0 79 -2,-1.0 3,-0.1 1,-0.3 19,-0.0 -0.292 83.1 -1.5 -59.3 123.5 50.8 10.8 21.9 68 68 A G E 3 S+ 0 0 75 1,-0.3 2,-0.3 -2,-0.1 -1,-0.3 0.466 98.6 133.6 78.1 7.1 49.3 9.5 25.1 69 69 A Y E < + 0 0 45 -3,-2.5 16,-0.8 16,-0.2 -1,-0.3 -0.672 27.5 172.8 -91.6 144.3 45.8 10.7 24.2 70 70 A T E -MN 84 133C 74 63,-2.4 63,-3.1 -2,-0.3 2,-0.3 -0.852 15.3-151.9-138.2 171.2 42.7 8.6 24.6 71 71 A W E +M 83 0C 4 12,-2.0 12,-2.4 -2,-0.3 2,-0.3 -0.990 11.7 175.8-146.7 152.7 38.9 9.0 24.3 72 72 A S E -M 82 0C 76 -2,-0.3 2,-0.4 10,-0.3 10,-0.2 -0.878 11.3-174.6-160.2 122.4 35.9 7.3 25.8 73 73 A I E -M 81 0C 12 8,-2.8 8,-1.8 -2,-0.3 2,-0.4 -0.933 10.1-165.1-129.4 146.1 32.3 8.4 25.2 74 74 A S E -M 80 0C 96 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.998 13.9-154.1-131.3 133.3 29.0 7.3 26.6 75 75 A Y > - 0 0 42 4,-2.8 3,-2.2 -2,-0.4 -39,-0.0 -0.632 30.2-101.7-112.1 167.8 25.6 8.1 25.1 76 76 A G T 3 S+ 0 0 90 1,-0.3 -1,-0.0 -2,-0.2 140,-0.0 0.785 117.2 53.9 -56.7 -37.2 22.1 8.6 26.2 77 77 A D T 3 S- 0 0 100 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.276 123.2 -99.5 -83.6 8.5 20.9 5.2 25.0 78 78 A G S < S+ 0 0 63 -3,-2.2 -2,-0.1 1,-0.3 33,-0.1 0.372 80.3 133.7 93.4 -7.2 23.6 3.4 26.9 79 79 A S + 0 0 3 30,-0.1 -4,-2.8 31,-0.1 -1,-0.3 -0.331 28.9 175.9 -74.7 162.1 26.0 2.9 24.0 80 80 A S E -M 74 0C 43 -6,-0.2 29,-2.4 -3,-0.1 2,-0.3 -0.981 15.7-174.9-159.8 164.4 29.7 3.7 24.3 81 81 A A E +MO 73 108C 2 -8,-1.8 -8,-2.8 -2,-0.3 2,-0.3 -0.970 7.6 179.7-161.3 157.1 33.0 3.5 22.5 82 82 A S E +MO 72 107C 32 25,-2.4 24,-2.9 -2,-0.3 25,-2.0 -0.992 17.0 116.9-157.3 163.9 36.6 4.3 23.3 83 83 A G E -MO 71 105C 4 -12,-2.4 -12,-2.0 -2,-0.3 22,-0.2 -0.928 52.3 -54.4 173.1-145.9 40.1 4.2 21.9 84 84 A N E -MO 70 104C 37 20,-1.5 20,-1.8 -2,-0.3 2,-0.4 -0.572 45.7-111.1-125.2 176.8 43.1 6.4 21.0 85 85 A V E + O 0 103C 2 -16,-0.8 -19,-2.6 -19,-0.3 2,-0.3 -0.966 26.3 169.7-132.0 136.3 43.6 9.5 18.8 86 86 A F E -MO 65 102C 24 16,-2.4 16,-3.8 -2,-0.4 2,-0.4 -0.953 27.9-129.8-132.7 150.1 45.3 10.5 15.6 87 87 A T E +MO 64 101C 33 -23,-2.6 -23,-2.0 -2,-0.3 2,-0.3 -0.807 41.4 148.2-100.9 148.8 45.2 13.7 13.5 88 88 A D E - 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