==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ACID PROTEINASE) 27-NOV-90 3APP . COMPND 2 MOLECULE: PENICILLOPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PENICILLIUM JANTHINELLUM; . AUTHOR A.R.SIELECKI,M.N.G.JAMES . 323 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12729.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 72.4 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 . 112 34.7 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 . 5 1.5 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 . 1 0.3 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 . 38 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.1 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 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 3 3 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 0 115 0, 0.0 147,-0.2 0, 0.0 148,-0.1 0.000 360.0 360.0 360.0 129.3 36.5 31.3 2.2 2 2 A A B +a 148 0A 34 145,-2.8 147,-2.9 142,-0.2 148,-0.4 -0.274 360.0 159.8 -73.7 153.3 35.5 27.6 2.4 3 3 A S + 0 0 64 145,-0.2 2,-0.3 146,-0.1 165,-0.2 -0.941 8.2 170.6-159.7 158.8 31.9 26.2 2.1 4 4 A G E -B 167 0B 9 163,-1.8 163,-3.4 -2,-0.3 2,-0.4 -0.971 26.7-134.2-171.8 158.6 30.7 22.7 1.2 5 5 A V E -B 166 0B 63 88,-0.5 2,-0.4 -2,-0.3 161,-0.2 -0.999 17.2-167.6-121.2 126.8 27.6 20.6 1.1 6 6 A A E -B 165 0B 4 159,-2.9 159,-2.7 -2,-0.4 2,-0.4 -0.946 19.4-132.8-112.1 141.0 27.6 17.0 2.5 7 7 A T E -B 164 0B 74 -2,-0.4 2,-0.3 157,-0.2 157,-0.3 -0.775 17.7-158.4 -94.4 140.1 24.7 14.8 1.6 8 8 A N E -B 163 0B 0 155,-2.0 155,-2.4 -2,-0.4 11,-0.2 -0.769 1.9-159.6-112.6 154.4 23.0 12.8 4.3 9 9 A T E -G 18 0C 67 9,-2.3 9,-2.5 -2,-0.3 2,-0.2 -0.985 15.7-129.5-134.6 130.0 20.9 9.6 3.9 10 10 A P E -G 17 0C 16 0, 0.0 7,-0.2 0, 0.0 3,-0.1 -0.441 19.2-139.7 -73.0 146.0 18.4 8.2 6.3 11 11 A T > - 0 0 20 5,-2.3 3,-2.7 1,-0.2 149,-0.2 -0.295 59.0 -39.9 -84.5-174.9 18.7 4.5 7.1 12 12 A A G > S+ 0 0 71 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 -0.110 135.2 2.3 -53.6 132.8 15.5 2.4 7.4 13 13 A N G 3 S- 0 0 64 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.578 121.6 -80.4 61.6 14.9 12.6 4.2 9.1 14 14 A D G < S+ 0 0 0 -3,-2.7 -1,-0.3 2,-0.1 -2,-0.2 0.849 82.7 154.8 63.2 35.9 14.9 7.3 9.3 15 15 A E < - 0 0 81 -3,-1.5 2,-0.3 1,-0.2 285,-0.1 0.856 68.4 -8.3 -64.1 -38.2 16.6 5.7 12.4 16 16 A E - 0 0 10 -4,-0.1 -5,-2.3 200,-0.0 2,-0.5 -0.957 66.5-126.3-152.7 167.1 19.8 7.6 11.8 17 17 A Y E -G 10 0C 0 -2,-0.3 15,-0.7 197,-0.3 2,-0.3 -0.990 25.7-162.9-123.9 122.3 21.3 9.8 9.1 18 18 A I E -GH 9 31C 24 -9,-2.5 -9,-2.3 -2,-0.5 13,-0.2 -0.808 7.9-174.7-110.2 154.2 24.7 8.9 7.7 19 19 A T E - H 0 30C 0 11,-2.7 11,-2.8 -2,-0.3 2,-0.2 -0.993 30.3-110.2-140.0 141.2 27.2 11.0 5.7 20 20 A P E - H 0 29C 63 0, 0.0 73,-0.4 0, 0.0 2,-0.4 -0.469 33.5-176.4 -77.6 140.1 30.5 10.0 4.1 21 21 A V E - H 0 28C 0 7,-2.5 7,-3.1 -2,-0.2 2,-0.6 -0.994 17.4-142.4-134.2 130.9 33.6 11.5 5.7 22 22 A T E -IH 91 27C 44 69,-2.2 69,-2.8 -2,-0.4 2,-0.5 -0.921 18.6-176.5-102.3 122.9 37.1 10.9 4.3 23 23 A I E > S-IH 90 26C 0 3,-2.7 3,-1.9 -2,-0.6 67,-0.2 -0.973 73.4 -22.8-120.6 117.1 39.8 10.4 7.0 24 24 A G T 3 S- 0 0 15 65,-2.5 -1,-0.2 -2,-0.5 34,-0.1 0.879 129.4 -48.8 51.7 43.4 43.4 10.0 5.8 25 25 A G T 3 S+ 0 0 66 64,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.302 116.6 107.2 84.1 -11.8 42.0 8.9 2.3 26 26 A T E < -H 23 0C 60 -3,-1.9 -3,-2.7 32,-0.0 2,-0.5 -0.935 63.3-137.4-101.2 132.6 39.5 6.3 3.5 27 27 A T E -H 22 0C 70 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.699 23.6-177.9 -95.3 129.9 35.8 7.1 3.3 28 28 A L E -H 21 0C 0 -7,-3.1 -7,-2.5 -2,-0.5 2,-0.8 -0.887 28.4-124.5-119.5 152.8 33.7 6.1 6.3 29 29 A N E -H 20 0C 62 -2,-0.3 90,-3.0 -9,-0.2 91,-0.3 -0.871 40.4-178.3-101.6 106.7 29.9 6.5 6.8 30 30 A L E -H 19 0C 0 -11,-2.8 -11,-2.7 -2,-0.8 2,-0.6 -0.797 31.3-123.9-112.6 158.0 29.4 8.5 10.0 31 31 A N E -Hj 18 121C 17 89,-2.1 91,-2.2 -2,-0.3 2,-0.5 -0.883 28.8-137.0 -92.7 123.4 26.3 9.7 11.9 32 32 A F E - j 0 122C 0 -15,-0.7 2,-0.5 -2,-0.6 91,-0.2 -0.688 26.0-168.9 -82.6 129.9 26.6 13.5 12.3 33 33 A D E > - j 0 123C 16 89,-3.2 91,-2.6 -2,-0.5 3,-1.4 -0.895 28.3-176.1-131.2 108.9 25.6 14.3 15.9 34 34 A T T 3 S+ 0 0 1 -2,-0.5 157,-0.4 1,-0.3 92,-0.2 0.479 85.2 67.7 -77.1 1.1 25.0 17.8 17.3 35 35 A G T 3 S+ 0 0 13 90,-0.1 2,-0.3 155,-0.1 -1,-0.3 0.287 102.4 42.8 -97.9 0.7 24.5 16.2 20.7 36 36 A S < - 0 0 19 -3,-1.4 89,-2.7 86,-0.1 88,-0.7 -0.954 60.5-148.8-142.6 161.8 28.2 15.2 21.2 37 37 A A + 0 0 2 92,-0.4 2,-0.4 -2,-0.3 100,-0.1 0.119 64.1 100.8-121.6 24.5 31.6 16.6 20.5 38 38 A D - 0 0 4 92,-0.1 85,-1.0 -5,-0.1 2,-0.7 -0.869 54.5-154.1-108.7 146.3 33.7 13.5 19.8 39 39 A L E +K 122 0C 5 -2,-0.4 64,-3.3 83,-0.2 2,-0.4 -0.944 33.6 166.2-114.2 94.4 34.7 12.3 16.3 40 40 A W E -Kl 121 103C 1 81,-1.5 81,-2.0 -2,-0.7 2,-0.3 -0.948 12.1-172.7-117.7 149.0 35.2 8.5 16.9 41 41 A V E -Kl 120 104C 0 62,-2.6 64,-3.2 -2,-0.4 79,-0.2 -0.949 33.7-100.8-140.0 155.7 35.5 5.8 14.4 42 42 A F - 0 0 0 77,-2.2 15,-2.3 -2,-0.3 2,-0.3 -0.509 54.7-175.5 -64.6 142.6 35.7 2.0 14.0 43 43 A S B > -p 57 0D 0 62,-0.4 3,-1.8 13,-0.3 15,-0.2 -0.878 45.3-100.6-141.2 174.6 39.4 1.2 13.5 44 44 A T T 3 S+ 0 0 54 13,-2.0 14,-0.1 1,-0.3 4,-0.1 0.505 112.0 77.0 -74.3 -5.6 41.8 -1.6 12.8 45 45 A E T 3 S+ 0 0 63 60,-0.3 -1,-0.3 12,-0.3 3,-0.1 0.534 78.8 88.3 -81.0 -14.4 42.5 -1.6 16.6 46 46 A L S < S- 0 0 5 -3,-1.8 5,-0.1 1,-0.1 61,-0.1 -0.570 99.9 -83.1 -76.1 159.6 39.2 -3.4 17.2 47 47 A P >> - 0 0 66 0, 0.0 3,-1.7 0, 0.0 4,-0.7 -0.338 43.8-115.7 -57.0 137.1 39.0 -7.3 17.1 48 48 A A H >> S+ 0 0 83 1,-0.3 4,-0.6 2,-0.2 3,-0.6 0.764 115.0 58.4 -46.8 -33.3 38.8 -8.4 13.5 49 49 A S H 34 S+ 0 0 93 1,-0.2 -1,-0.3 2,-0.2 3,-0.2 0.776 105.2 49.1 -70.8 -27.9 35.3 -9.8 14.2 50 50 A Q H <4 S+ 0 0 42 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.515 102.0 62.8 -88.4 -16.8 34.0 -6.5 15.3 51 51 A Q H X< S+ 0 0 45 -4,-0.7 3,-1.5 -3,-0.6 -1,-0.2 0.659 79.3 114.9 -79.2 -20.4 35.4 -4.8 12.3 52 52 A S T 3< S+ 0 0 83 -4,-0.6 3,-0.1 1,-0.3 -3,-0.0 -0.264 76.7 18.4 -63.2 131.2 33.1 -6.9 10.0 53 53 A G T 3 S+ 0 0 55 1,-0.3 2,-0.3 -2,-0.1 -1,-0.3 0.558 111.2 91.0 83.3 22.0 30.4 -5.0 8.1 54 54 A H S < S- 0 0 25 -3,-1.5 2,-0.4 65,-0.1 -1,-0.3 -0.898 76.8-119.9-140.2 159.2 32.1 -1.6 8.5 55 55 A S - 0 0 56 -2,-0.3 2,-0.4 -26,-0.1 -13,-0.3 -0.832 44.3-156.9 -91.5 132.1 34.6 0.6 6.8 56 56 A V - 0 0 33 -2,-0.4 2,-0.4 -15,-0.1 -13,-0.3 -0.909 14.2-125.1-120.1 152.2 37.5 1.0 9.3 57 57 A Y B -p 43 0D 2 -15,-2.3 -13,-2.0 -2,-0.4 -12,-0.3 -0.778 14.4-152.1 -88.5 138.4 40.2 3.6 9.8 58 58 A N >> - 0 0 64 -2,-0.4 3,-1.1 -15,-0.2 4,-0.8 -0.870 8.8-169.4-110.9 101.7 43.8 2.3 9.9 59 59 A P H 3> S+ 0 0 4 0, 0.0 4,-2.8 0, 0.0 3,-0.3 0.835 79.6 61.8 -60.0 -35.1 45.6 4.9 12.1 60 60 A S H 34 S+ 0 0 102 1,-0.2 5,-0.1 2,-0.2 -2,-0.0 0.782 95.6 61.8 -66.0 -25.4 49.1 3.6 11.3 61 61 A A H <4 S- 0 0 71 -3,-1.1 -1,-0.2 1,-0.1 -37,-0.0 0.924 131.9 -12.5 -66.2 -49.2 48.7 4.4 7.6 62 62 A T H < S+ 0 0 66 -4,-0.8 -2,-0.2 -3,-0.3 -1,-0.1 0.559 102.0 106.9-133.4 -11.8 48.3 8.2 7.9 63 63 A G < - 0 0 21 -4,-2.8 2,-0.6 -5,-0.3 25,-0.2 -0.317 57.2-137.3 -82.9 153.7 47.6 9.3 11.5 64 64 A K E -M 87 0C 149 23,-2.1 23,-1.8 -2,-0.1 2,-0.2 -0.972 31.4-130.0 -99.1 119.6 49.9 11.1 13.9 65 65 A E E -M 86 0C 121 -2,-0.6 2,-1.0 21,-0.2 21,-0.2 -0.472 5.6-146.6 -76.0 140.9 49.5 9.4 17.3 66 66 A L E > - 0 0 47 19,-2.3 3,-2.0 -2,-0.2 19,-0.4 -0.862 30.8-137.6-101.0 94.6 48.9 11.5 20.4 67 67 A S E 3 S+ 0 0 103 -2,-1.0 3,-0.1 1,-0.3 19,-0.0 -0.237 79.8 11.5 -63.9 131.5 50.8 9.3 22.9 68 68 A G E 3 S+ 0 0 67 1,-0.3 2,-0.3 66,-0.0 -1,-0.3 0.409 95.2 130.8 87.0 -3.2 49.1 8.8 26.2 69 69 A Y E < + 0 0 42 -3,-2.0 16,-0.5 16,-0.2 2,-0.3 -0.624 30.7 177.2 -85.9 147.3 45.8 10.3 25.1 70 70 A T E -MN 84 133C 74 63,-2.6 63,-3.4 -2,-0.3 2,-0.3 -0.928 15.4-165.0-139.4 166.0 42.5 8.6 25.7 71 71 A W E +M 83 0C 2 12,-1.7 12,-1.9 -2,-0.3 2,-0.3 -0.957 10.6 174.7-147.0 159.8 38.8 9.1 25.1 72 72 A S E -M 82 0C 78 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.908 7.6-170.8-171.8 136.6 35.8 7.3 26.6 73 73 A I E -M 81 0C 27 8,-2.7 8,-2.0 -2,-0.3 2,-0.4 -0.992 2.7-170.9-134.9 137.6 32.0 7.7 26.4 74 74 A S E -M 80 0C 105 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.998 15.4-151.9-128.4 130.3 29.2 5.9 28.4 75 75 A Y > - 0 0 62 4,-3.3 3,-2.0 -2,-0.4 -2,-0.0 -0.683 25.5-116.5-103.0 161.0 25.6 6.5 27.4 76 76 A G T 3 S+ 0 0 95 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.689 114.2 62.0 -67.7 -18.9 22.4 6.3 29.6 77 77 A D T 3 S- 0 0 113 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.478 123.7-103.0 -84.6 -5.2 21.1 3.4 27.6 78 78 A G S < S+ 0 0 56 -3,-2.0 2,-0.2 1,-0.4 -2,-0.2 0.539 80.2 128.8 98.1 4.3 24.2 1.4 28.7 79 79 A S + 0 0 4 30,-0.1 -4,-3.3 31,-0.1 -1,-0.4 -0.559 30.6 173.0 -88.9 168.8 26.2 1.6 25.5 80 80 A S E -M 74 0C 54 -6,-0.2 29,-2.3 -2,-0.2 2,-0.3 -0.981 16.7-171.1-166.7 158.7 29.9 2.8 25.6 81 81 A A E +MO 73 108C 2 -8,-2.0 -8,-2.7 -2,-0.3 2,-0.3 -0.973 11.4 167.5-156.7 147.1 33.0 3.2 23.4 82 82 A S E +MO 72 107C 38 25,-2.2 24,-3.2 -2,-0.3 25,-2.0 -0.981 11.5 120.3-154.8 167.9 36.6 4.1 24.1 83 83 A G E -MO 71 105C 5 -12,-1.9 -12,-1.7 -2,-0.3 22,-0.2 -0.938 49.3 -55.3 169.6-150.3 40.1 4.1 22.6 84 84 A N E -MO 70 104C 23 20,-1.4 20,-1.6 -2,-0.3 2,-0.4 -0.464 43.7-110.7-119.6-174.6 43.0 6.2 21.6 85 85 A V E + O 0 103C 0 -16,-0.5 -19,-2.3 -19,-0.4 2,-0.3 -0.982 24.8 171.6-135.5 141.2 43.7 9.3 19.5 86 86 A F E -MO 65 102C 12 16,-2.4 16,-3.8 -2,-0.4 2,-0.4 -0.792 27.4-129.4-131.9 159.5 45.3 10.3 16.3 87 87 A T E +MO 64 101C 29 -23,-1.8 -23,-2.1 -2,-0.3 2,-0.3 -0.906 42.5 147.4-110.8 142.0 45.5 13.5 14.3 88 88 A D E - 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