==== 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/HYDROLASE INHIBITOR 16-DEC-91 1APV . COMPND 2 MOLECULE: PENICILLOPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PENICILLIUM JANTHINELLUM; . AUTHOR A.R.SIELECKI,M.N.G.JAMES . 326 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12515.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 240 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 35.0 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 . 2 0.6 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 . 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 . 38 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 6.4 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 . 4 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 E A 0 0 128 0, 0.0 2,-0.3 0, 0.0 147,-0.2 0.000 360.0 360.0 360.0 156.4 36.7 31.2 1.9 2 2 E A B +a 148 0A 33 145,-1.8 147,-2.5 142,-0.1 148,-0.3 -0.803 360.0 155.7-114.5 155.3 35.5 27.6 2.2 3 3 E S + 0 0 62 -2,-0.3 2,-0.3 145,-0.2 165,-0.2 -0.930 11.6 173.5-162.4 164.6 32.0 26.2 2.2 4 4 E G E -B 167 0B 10 163,-1.8 163,-3.9 -2,-0.3 2,-0.4 -0.972 25.6-130.3-175.0 164.2 30.6 22.8 1.2 5 5 E V E -B 166 0B 63 88,-0.6 2,-0.4 -2,-0.3 161,-0.2 -0.999 15.8-168.2-127.4 126.4 27.6 20.5 1.1 6 6 E A E -B 165 0B 5 159,-2.5 159,-2.3 -2,-0.4 2,-0.4 -0.944 19.8-135.1-114.1 137.6 27.6 17.0 2.5 7 7 E T E -B 164 0B 72 -2,-0.4 2,-0.3 157,-0.2 157,-0.3 -0.800 18.1-159.9 -96.9 136.6 24.6 14.8 1.6 8 8 E N E -B 163 0B 0 155,-1.6 155,-2.1 -2,-0.4 11,-0.2 -0.748 2.0-160.1-107.7 158.4 23.1 12.7 4.4 9 9 E T E -G 18 0C 66 9,-1.7 9,-2.5 -2,-0.3 2,-0.1 -0.980 16.7-127.3-140.9 129.2 20.9 9.6 3.9 10 10 E P E -G 17 0C 17 0, 0.0 7,-0.2 0, 0.0 3,-0.1 -0.408 19.8-136.0 -75.3 150.1 18.5 8.1 6.5 11 11 E T > - 0 0 16 5,-2.5 3,-3.0 1,-0.3 149,-0.2 -0.252 61.2 -37.5 -89.4-173.5 18.8 4.5 7.3 12 12 E A G > S- 0 0 70 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 -0.172 135.8 -0.1 -51.0 131.9 15.6 2.3 7.6 13 13 E N G 3 S- 0 0 61 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.570 119.3 -81.1 61.2 15.8 12.8 4.3 9.2 14 14 E D G < S+ 0 0 0 -3,-3.0 -1,-0.3 2,-0.2 -2,-0.2 0.835 83.0 152.1 63.5 36.0 15.1 7.3 9.5 15 15 E E S < S- 0 0 76 -3,-1.6 2,-0.3 1,-0.2 285,-0.1 0.884 71.9 -6.1 -66.6 -36.8 16.6 5.7 12.7 16 16 E E - 0 0 3 -4,-0.1 -5,-2.5 284,-0.0 2,-0.4 -0.957 67.1-128.8-150.8 163.2 19.9 7.6 11.9 17 17 E Y E -G 10 0C 3 -2,-0.3 15,-0.6 -7,-0.2 2,-0.4 -0.991 24.0-161.9-118.9 129.5 21.4 9.8 9.1 18 18 E I E -GH 9 31C 26 -9,-2.5 -9,-1.7 -2,-0.4 13,-0.2 -0.874 8.0-175.5-118.8 149.2 24.8 8.9 7.7 19 19 E T E - H 0 30C 0 11,-2.8 11,-2.7 -2,-0.4 -11,-0.1 -0.999 29.7-110.1-139.8 138.4 27.2 11.0 5.7 20 20 E P E - H 0 29C 64 0, 0.0 73,-0.4 0, 0.0 2,-0.4 -0.415 33.3-178.4 -73.9 142.6 30.5 10.2 4.0 21 21 E V E - H 0 28C 0 7,-2.5 7,-2.8 -2,-0.1 2,-0.6 -0.988 19.2-139.6-140.4 131.8 33.7 11.6 5.5 22 22 E T E -IH 91 27C 43 69,-2.2 69,-2.8 -2,-0.4 2,-0.5 -0.857 18.9-174.7-101.4 120.3 37.2 11.0 4.1 23 23 E I E > S-IH 90 26C 0 3,-3.3 3,-2.2 -2,-0.6 67,-0.2 -0.975 72.7 -25.1-117.3 118.6 39.9 10.4 6.7 24 24 E G T 3 S- 0 0 18 65,-2.4 -1,-0.2 -2,-0.5 34,-0.1 0.879 130.0 -47.6 48.4 44.9 43.5 10.1 5.5 25 25 E G T 3 S+ 0 0 69 64,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.285 118.4 105.3 84.0 -13.1 42.1 9.0 2.1 26 26 E T E < -H 23 0C 60 -3,-2.2 -3,-3.3 32,-0.0 2,-0.5 -0.910 63.0-138.7-103.6 130.4 39.6 6.4 3.3 27 27 E T E -H 22 0C 72 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.748 21.6-176.4 -95.2 132.8 35.9 7.2 3.2 28 28 E L E -H 21 0C 0 -7,-2.8 -7,-2.5 -2,-0.5 2,-0.8 -0.869 28.8-122.2-120.2 151.3 33.7 6.2 6.2 29 29 E N E -H 20 0C 64 -2,-0.3 90,-3.1 -9,-0.2 2,-0.3 -0.891 41.8-175.7 -96.9 109.2 29.9 6.5 6.6 30 30 E L E -H 19 0C 0 -11,-2.7 -11,-2.8 -2,-0.8 2,-0.6 -0.771 29.7-126.4-113.0 159.2 29.4 8.5 9.8 31 31 E N E -Hj 18 121C 2 89,-2.3 91,-2.0 -2,-0.3 2,-0.5 -0.881 26.6-140.5 -97.3 116.5 26.5 9.7 11.9 32 32 E F E - j 0 122C 0 -2,-0.6 2,-0.5 -15,-0.6 91,-0.2 -0.698 23.7-170.0 -81.9 122.7 26.7 13.5 12.4 33 33 E D E > - j 0 123C 0 89,-2.7 91,-2.6 -2,-0.5 3,-1.5 -0.906 26.6-173.1-126.4 109.0 25.6 14.2 16.0 34 34 E T T 3 S+ 0 0 1 -2,-0.5 157,-0.4 1,-0.3 92,-0.2 0.493 85.4 68.6 -73.8 0.3 24.9 17.7 17.3 35 35 E G T 3 S+ 0 0 2 90,-0.1 2,-0.3 155,-0.1 -1,-0.3 0.382 102.1 36.4 -97.6 -0.9 24.6 16.1 20.8 36 36 E S < - 0 0 5 -3,-1.5 89,-2.5 291,-0.2 88,-0.7 -0.924 62.9-142.1-143.5 167.1 28.2 15.1 21.3 37 37 E A + 0 0 2 92,-0.4 2,-0.4 -2,-0.3 93,-0.1 0.118 63.6 103.2-122.1 24.6 31.7 16.5 20.5 38 38 E D - 0 0 1 92,-0.1 2,-0.8 -5,-0.1 85,-0.5 -0.906 52.1-155.8-110.2 137.4 33.8 13.4 19.6 39 39 E L E +K 122 0C 4 -2,-0.4 64,-3.0 83,-0.2 2,-0.4 -0.928 34.3 164.0-104.9 102.3 34.8 12.3 16.1 40 40 E W E -Kl 121 103C 0 81,-1.5 81,-1.6 -2,-0.8 2,-0.3 -0.935 14.9-169.3-124.4 149.6 35.4 8.6 16.7 41 41 E V E -Kl 120 104C 0 62,-2.3 64,-2.9 -2,-0.4 79,-0.3 -0.946 33.7 -99.1-136.3 157.8 35.6 5.8 14.1 42 42 E F - 0 0 0 77,-2.4 15,-2.3 -2,-0.3 2,-0.3 -0.459 56.1-175.6 -63.5 141.8 35.7 2.0 13.8 43 43 E S B > -p 57 0D 0 62,-0.4 3,-1.6 13,-0.3 15,-0.2 -0.862 43.9-100.6-139.6 175.2 39.5 1.2 13.4 44 44 E T T 3 S+ 0 0 57 13,-1.7 14,-0.1 1,-0.3 4,-0.1 0.431 111.7 75.3 -74.8 -2.6 41.9 -1.6 12.8 45 45 E E T 3 S+ 0 0 65 60,-0.4 -1,-0.3 12,-0.3 3,-0.1 0.485 79.9 88.6 -87.2 -2.6 42.6 -1.6 16.6 46 46 E L S < S- 0 0 5 -3,-1.6 5,-0.1 1,-0.1 61,-0.1 -0.598 100.6 -81.4 -88.1 162.1 39.3 -3.3 17.2 47 47 E P >> - 0 0 64 0, 0.0 3,-1.9 0, 0.0 4,-0.9 -0.261 43.4-116.7 -55.7 141.5 39.0 -7.2 17.1 48 48 E A H >> S+ 0 0 77 1,-0.3 3,-0.7 2,-0.2 4,-0.5 0.820 114.6 60.2 -50.8 -37.2 38.8 -8.3 13.5 49 49 E S H 34 S+ 0 0 93 1,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.710 104.4 48.9 -65.5 -24.3 35.4 -9.7 14.2 50 50 E Q H <4 S+ 0 0 43 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.596 101.2 63.7 -90.2 -16.7 34.1 -6.3 15.1 51 51 E Q H X< S+ 0 0 45 -4,-0.9 3,-1.5 -3,-0.7 -2,-0.2 0.561 79.8 116.6 -79.1 -14.2 35.6 -4.7 12.0 52 52 E S T 3< S+ 0 0 84 -4,-0.5 3,-0.1 1,-0.3 -3,-0.0 -0.450 77.1 13.6 -65.1 128.2 33.2 -6.8 9.9 53 53 E G T 3 S+ 0 0 62 1,-0.3 2,-0.3 -2,-0.2 -1,-0.3 0.590 111.5 95.9 84.1 16.9 30.7 -5.0 7.8 54 54 E H S < S- 0 0 26 -3,-1.5 2,-0.4 65,-0.0 -1,-0.3 -0.917 75.3-122.3-137.2 162.6 32.3 -1.7 8.3 55 55 E S - 0 0 57 -2,-0.3 2,-0.4 -26,-0.1 -13,-0.3 -0.869 44.6-160.6 -96.6 132.7 34.8 0.7 6.6 56 56 E V - 0 0 32 -2,-0.4 2,-0.3 -15,-0.1 -13,-0.3 -0.925 17.3-123.1-126.8 154.1 37.6 1.1 9.1 57 57 E Y B -p 43 0D 2 -15,-2.3 -13,-1.7 -2,-0.4 -12,-0.3 -0.690 14.9-154.4 -88.5 139.4 40.3 3.7 9.7 58 58 E N >> - 0 0 61 -2,-0.3 3,-1.2 -15,-0.2 4,-0.8 -0.928 7.1-168.0-117.3 102.5 43.9 2.4 9.8 59 59 E P H 3> S+ 0 0 4 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.761 79.7 63.7 -60.1 -31.3 45.8 4.9 11.9 60 60 E S H 34 S+ 0 0 104 1,-0.2 5,-0.1 2,-0.2 -2,-0.0 0.724 95.5 61.5 -67.5 -23.2 49.2 3.6 11.1 61 61 E A H <4 S- 0 0 68 -3,-1.2 -1,-0.2 1,-0.1 -37,-0.0 0.945 132.3 -15.4 -69.7 -50.6 48.8 4.5 7.5 62 62 E T H < S+ 0 0 66 -4,-0.8 -2,-0.2 -3,-0.1 2,-0.1 0.504 101.4 104.8-135.1 -7.2 48.3 8.2 7.8 63 63 E G < - 0 0 19 -4,-2.3 2,-0.5 -5,-0.3 25,-0.2 -0.434 57.5-136.9 -82.5 160.0 47.6 9.4 11.4 64 64 E K E -M 87 0C 152 23,-2.3 23,-2.3 -2,-0.1 2,-0.2 -0.961 31.1-130.5-111.1 116.9 50.0 11.1 13.8 65 65 E E E -M 86 0C 114 -2,-0.5 2,-1.0 21,-0.3 21,-0.3 -0.537 2.9-141.8 -72.9 141.9 49.5 9.4 17.2 66 66 E L E > - 0 0 42 19,-2.7 3,-1.9 -2,-0.2 19,-0.4 -0.876 31.5-133.8-100.2 97.0 49.0 11.6 20.3 67 67 E S E 3 S+ 0 0 104 -2,-1.0 3,-0.1 1,-0.3 19,-0.0 -0.287 81.5 7.5 -57.7 133.1 51.0 9.5 22.8 68 68 E G E 3 S+ 0 0 62 1,-0.3 2,-0.3 66,-0.0 -1,-0.3 0.416 95.4 126.6 77.9 4.0 49.2 8.9 26.0 69 69 E Y E < + 0 0 46 -3,-1.9 16,-0.7 16,-0.2 2,-0.3 -0.738 31.7 173.2 -95.5 143.7 45.9 10.5 25.0 70 70 E T E -MN 84 133C 76 63,-2.2 63,-2.9 -2,-0.3 2,-0.3 -0.891 16.4-152.6-140.6 168.8 42.7 8.5 25.4 71 71 E W E +M 83 0C 3 12,-2.2 12,-2.0 -2,-0.3 2,-0.3 -0.981 9.5 179.9-144.8 154.0 38.9 9.1 25.0 72 72 E S E -M 82 0C 84 -2,-0.3 2,-0.4 59,-0.3 10,-0.2 -0.903 8.1-179.6-158.5 122.5 35.9 7.5 26.6 73 73 E I E -M 81 0C 19 8,-2.7 8,-1.7 -2,-0.3 2,-0.4 -0.967 13.9-166.4-134.1 146.3 32.3 8.4 26.0 74 74 E S E -M 80 0C 100 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -1.000 18.0-151.2-129.0 127.9 28.9 7.2 27.2 75 75 E Y > - 0 0 9 4,-2.8 3,-2.3 -2,-0.4 252,-0.2 -0.532 28.9-103.8 -97.8 166.1 25.6 8.2 25.4 76 76 E G T 3 S+ 0 0 59 251,-2.8 251,-0.2 1,-0.3 -1,-0.1 0.765 118.5 56.0 -56.6 -32.7 22.1 8.7 26.6 77 77 E D T 3 S- 0 0 49 249,-1.7 -1,-0.3 250,-0.2 250,-0.1 0.354 123.0-102.7 -85.8 6.3 20.8 5.4 25.2 78 78 E G S < S+ 0 0 52 -3,-2.3 -2,-0.1 1,-0.3 33,-0.1 0.384 79.6 132.0 91.7 -4.5 23.5 3.5 27.3 79 79 E S + 0 0 1 247,-0.2 -4,-2.8 248,-0.1 -1,-0.3 -0.365 31.4 180.0 -77.3 162.1 26.0 2.9 24.5 80 80 E S E -M 74 0C 48 -6,-0.2 29,-2.2 -2,-0.1 2,-0.3 -0.968 14.1-174.1-157.9 163.5 29.7 3.7 24.9 81 81 E A E -MO 73 108C 4 -8,-1.7 -8,-2.7 -2,-0.3 2,-0.3 -0.937 5.1-178.2-158.0 159.0 33.0 3.6 23.1 82 82 E S E +MO 72 107C 37 25,-2.1 24,-3.4 -2,-0.3 25,-2.1 -0.970 18.4 116.7-158.5 162.0 36.7 4.3 24.1 83 83 E G E -MO 71 105C 4 -12,-2.0 -12,-2.2 -2,-0.3 22,-0.2 -0.941 50.5 -57.2 173.6-153.1 40.1 4.3 22.5 84 84 E N E -MO 70 104C 21 20,-1.2 20,-1.9 -2,-0.3 2,-0.4 -0.484 43.5-112.3-116.0 179.4 43.1 6.3 21.5 85 85 E V E + O 0 103C 0 -16,-0.7 -19,-2.7 -19,-0.4 2,-0.3 -0.962 25.7 167.6-135.7 141.1 43.8 9.4 19.4 86 86 E F E -MO 65 102C 13 16,-2.4 16,-4.2 -2,-0.4 2,-0.4 -0.906 28.6-128.5-133.5 160.3 45.5 10.4 16.2 87 87 E T E +MO 64 101C 30 -23,-2.3 -23,-2.3 -2,-0.3 2,-0.3 -0.890 41.1 147.7-111.3 147.0 45.5 13.6 14.1 88 88 E D E - 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