==== 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 1APT . 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) . 12424.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 73.0 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 . 112 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 . 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 . 40 12.3 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 . 22 6.7 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 4 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 5 2 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 0 127 0, 0.0 2,-0.3 0, 0.0 147,-0.2 0.000 360.0 360.0 360.0 153.5 36.7 31.3 2.1 2 2 E A B +a 148 0A 32 145,-2.3 147,-2.5 142,-0.2 148,-0.3 -0.691 360.0 157.3-107.3 160.6 35.4 27.7 2.3 3 3 E S + 0 0 62 -2,-0.3 2,-0.3 145,-0.2 165,-0.2 -0.916 12.2 174.6-165.2 161.4 31.9 26.3 2.2 4 4 E G E -B 167 0B 9 163,-1.7 163,-4.0 -2,-0.3 2,-0.5 -0.969 25.3-130.9-170.6 163.5 30.7 22.9 1.3 5 5 E V E -B 166 0B 67 88,-0.5 2,-0.5 -2,-0.3 161,-0.2 -0.998 16.5-167.6-124.1 125.6 27.6 20.7 1.1 6 6 E A E -B 165 0B 4 159,-2.8 159,-2.8 -2,-0.5 2,-0.5 -0.947 19.0-134.7-114.6 136.5 27.7 17.2 2.5 7 7 E T E -B 164 0B 74 -2,-0.5 2,-0.3 157,-0.2 157,-0.3 -0.772 17.9-159.6 -90.8 130.8 24.7 14.9 1.6 8 8 E N E -B 163 0B 0 155,-1.4 155,-2.5 -2,-0.5 11,-0.2 -0.736 1.7-160.1-105.3 157.5 23.1 12.8 4.4 9 9 E T E -G 18 0C 67 9,-1.8 9,-2.5 -2,-0.3 2,-0.1 -0.989 16.2-128.4-138.7 127.7 21.0 9.7 3.9 10 10 E P E -G 17 0C 16 0, 0.0 7,-0.2 0, 0.0 2,-0.1 -0.352 19.1-137.4 -74.5 152.0 18.6 8.2 6.4 11 11 E T > - 0 0 14 5,-2.3 3,-3.0 1,-0.3 149,-0.2 -0.299 59.8 -37.7 -90.7-174.4 18.8 4.6 7.3 12 12 E A G > S- 0 0 68 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 -0.215 135.4 -0.6 -51.5 131.5 15.7 2.4 7.6 13 13 E N G 3 S- 0 0 61 1,-0.3 -1,-0.3 -3,-0.1 146,-0.0 0.575 120.5 -80.3 61.3 12.8 12.8 4.4 9.2 14 14 E D G < S+ 0 0 0 -3,-3.0 -1,-0.3 2,-0.1 -2,-0.2 0.816 82.9 152.8 64.9 35.0 15.1 7.4 9.5 15 15 E E S < S- 0 0 74 -3,-1.7 2,-0.3 1,-0.2 285,-0.1 0.864 70.9 -7.4 -63.7 -37.6 16.7 5.8 12.6 16 16 E E - 0 0 2 -4,-0.1 -5,-2.3 201,-0.0 2,-0.4 -0.949 67.6-126.8-152.7 163.7 20.0 7.7 11.9 17 17 E Y E -G 10 0C 2 -2,-0.3 15,-0.6 -7,-0.2 2,-0.4 -0.975 23.7-160.7-119.0 132.5 21.5 9.8 9.1 18 18 E I E -GH 9 31C 28 -9,-2.5 -9,-1.8 -2,-0.4 13,-0.2 -0.901 8.5-176.3-121.5 147.7 24.9 9.0 7.6 19 19 E T E - H 0 30C 0 11,-2.4 11,-3.0 -2,-0.4 2,-0.2 -0.997 29.9-111.7-140.1 134.5 27.2 11.1 5.6 20 20 E P E - H 0 29C 64 0, 0.0 73,-0.4 0, 0.0 2,-0.4 -0.405 32.8-177.6 -72.1 141.5 30.5 10.2 4.0 21 21 E V E - H 0 28C 0 7,-2.5 7,-2.8 -2,-0.2 2,-0.6 -0.990 19.0-139.2-137.8 132.5 33.7 11.7 5.4 22 22 E T E -IH 91 27C 46 69,-2.3 69,-2.8 -2,-0.4 2,-0.5 -0.889 19.2-174.8-102.0 125.7 37.2 11.1 4.0 23 23 E I E > S-IH 90 26C 0 3,-3.1 3,-2.2 -2,-0.6 67,-0.2 -0.987 72.2 -25.5-120.5 116.6 40.0 10.5 6.6 24 24 E G T 3 S- 0 0 21 65,-2.4 -1,-0.2 -2,-0.5 34,-0.1 0.860 130.4 -45.5 50.6 45.6 43.5 10.2 5.4 25 25 E G T 3 S+ 0 0 69 64,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.203 118.1 107.8 85.9 -16.6 42.2 9.0 1.9 26 26 E T E < -H 23 0C 57 -3,-2.2 -3,-3.1 32,-0.0 2,-0.5 -0.884 61.3-140.4-101.2 132.6 39.6 6.5 3.2 27 27 E T E -H 22 0C 73 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.753 23.1-180.0 -93.8 128.6 35.9 7.3 3.0 28 28 E L E -H 21 0C 0 -7,-2.8 -7,-2.5 -2,-0.5 2,-0.8 -0.891 29.8-122.9-120.1 153.4 33.8 6.2 6.0 29 29 E N E -H 20 0C 63 -2,-0.3 90,-3.0 -9,-0.2 2,-0.3 -0.886 39.6-172.6 -98.5 108.9 30.0 6.6 6.5 30 30 E L E -H 19 0C 0 -11,-3.0 -11,-2.4 -2,-0.8 2,-0.7 -0.764 28.9-126.9-109.0 157.8 29.5 8.6 9.7 31 31 E N E -Hj 18 121C 2 89,-2.5 91,-2.0 -2,-0.3 2,-0.5 -0.860 28.4-140.3 -93.4 114.3 26.6 9.6 11.9 32 32 E F E - j 0 122C 0 -2,-0.7 2,-0.5 -15,-0.6 91,-0.2 -0.719 23.6-169.9 -77.9 121.9 26.8 13.4 12.3 33 33 E D E > - j 0 123C 0 89,-2.7 91,-2.5 -2,-0.5 3,-1.5 -0.923 26.6-175.7-121.6 105.4 25.8 14.2 15.9 34 34 E T T 3 S+ 0 0 1 -2,-0.5 157,-0.4 1,-0.3 92,-0.2 0.506 84.6 70.0 -74.3 0.5 25.1 17.7 17.3 35 35 E G T 3 S+ 0 0 2 292,-0.5 2,-0.3 90,-0.1 -1,-0.3 0.373 103.2 33.6 -95.4 1.7 24.6 16.1 20.7 36 36 E S < - 0 0 6 -3,-1.5 89,-2.6 291,-0.2 88,-0.6 -0.941 63.6-139.7-146.8 170.6 28.3 15.1 21.3 37 37 E A + 0 0 1 92,-0.4 2,-0.4 -2,-0.3 93,-0.1 0.116 63.5 104.8-124.4 26.7 31.8 16.5 20.4 38 38 E D - 0 0 0 -5,-0.1 2,-0.8 92,-0.1 85,-0.5 -0.904 50.2-157.5-109.3 133.9 33.9 13.4 19.5 39 39 E L + 0 0 5 -2,-0.4 64,-2.6 83,-0.3 2,-0.4 -0.941 33.8 162.6-103.7 105.1 34.9 12.4 16.0 40 40 E W E -kL 103 121C 0 81,-2.1 81,-1.5 -2,-0.8 2,-0.3 -0.964 15.0-171.3-126.7 149.1 35.5 8.6 16.5 41 41 E V E -kL 104 120C 0 62,-2.3 64,-2.6 -2,-0.4 79,-0.3 -0.900 34.6 -96.7-137.0 159.2 35.7 5.9 13.8 42 42 E F - 0 0 0 77,-2.3 15,-2.5 13,-0.3 2,-0.3 -0.548 55.8-175.7 -67.3 144.0 36.0 2.1 13.5 43 43 E S B > -p 57 0D 0 62,-0.4 3,-1.4 13,-0.3 15,-0.2 -0.843 44.1 -99.9-140.0 174.2 39.7 1.3 13.2 44 44 E T T 3 S+ 0 0 55 13,-1.8 14,-0.1 -2,-0.3 4,-0.1 0.398 112.0 76.5 -76.4 2.2 42.1 -1.5 12.5 45 45 E E T 3 S+ 0 0 64 60,-0.4 -1,-0.3 12,-0.3 3,-0.1 0.527 79.2 91.4 -86.4 -10.5 42.8 -1.5 16.3 46 46 E L S < S- 0 0 6 -3,-1.4 61,-0.1 1,-0.1 5,-0.1 -0.566 98.8 -85.0 -81.0 157.2 39.5 -3.3 16.8 47 47 E P >> - 0 0 60 0, 0.0 3,-2.0 0, 0.0 4,-0.7 -0.318 43.7-116.4 -55.0 141.1 39.2 -7.1 16.9 48 48 E A H >> S+ 0 0 76 1,-0.3 3,-1.1 2,-0.2 4,-0.6 0.824 114.2 60.4 -54.8 -36.5 39.0 -8.3 13.3 49 49 E S H 34 S+ 0 0 95 1,-0.3 -1,-0.3 2,-0.2 3,-0.0 0.674 105.0 49.0 -66.6 -18.8 35.5 -9.7 13.9 50 50 E Q H <4 S+ 0 0 39 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.528 100.1 63.8 -93.9 -13.0 34.3 -6.2 14.8 51 51 E Q H X< S+ 0 0 47 -3,-1.1 3,-1.8 -4,-0.7 2,-0.2 0.609 81.5 115.7 -79.9 -13.5 35.8 -4.6 11.7 52 52 E S T 3< S+ 0 0 83 -4,-0.6 3,-0.1 1,-0.3 -3,-0.0 -0.447 76.5 15.0 -64.5 124.1 33.4 -6.7 9.7 53 53 E G T 3 S+ 0 0 60 1,-0.3 2,-0.3 -2,-0.2 -1,-0.3 0.496 112.3 96.5 92.3 7.4 30.8 -5.0 7.8 54 54 E H S < S- 0 0 26 -3,-1.8 2,-0.5 65,-0.0 -1,-0.3 -0.899 74.6-123.2-133.2 162.1 32.5 -1.6 8.1 55 55 E S - 0 0 55 -2,-0.3 2,-0.3 -26,-0.1 -13,-0.3 -0.865 44.8-158.1 -94.6 131.9 34.9 0.7 6.4 56 56 E V - 0 0 32 -2,-0.5 2,-0.4 -15,-0.1 -13,-0.3 -0.890 15.8-124.8-123.1 151.5 37.8 1.2 8.8 57 57 E Y B -p 43 0D 2 -15,-2.5 -13,-1.8 -2,-0.3 -12,-0.3 -0.733 14.9-152.9 -90.3 138.4 40.5 3.8 9.5 58 58 E N >> - 0 0 67 -2,-0.4 3,-1.1 -15,-0.2 4,-0.8 -0.924 7.3-169.8-114.4 99.8 44.1 2.6 9.5 59 59 E P H 3> S+ 0 0 2 0, 0.0 4,-2.6 0, 0.0 3,-0.2 0.761 79.8 63.4 -57.3 -34.8 45.9 5.0 11.8 60 60 E S H 34 S+ 0 0 111 1,-0.2 5,-0.1 2,-0.2 -3,-0.0 0.752 96.1 58.9 -61.0 -33.9 49.3 3.7 10.8 61 61 E A H <4 S- 0 0 69 -3,-1.1 -1,-0.2 1,-0.1 -37,-0.0 0.911 132.4 -14.1 -64.4 -50.7 49.0 4.6 7.3 62 62 E T H < S+ 0 0 64 -4,-0.8 -2,-0.2 -3,-0.2 2,-0.1 0.538 100.6 100.2-136.9 -9.0 48.5 8.3 7.7 63 63 E G < - 0 0 17 -4,-2.6 2,-0.6 -5,-0.2 25,-0.2 -0.466 58.9-135.2 -85.6 162.6 47.7 9.5 11.2 64 64 E K E -M 87 0C 145 23,-2.0 23,-2.2 -2,-0.1 2,-0.1 -0.980 30.1-130.4-111.8 115.5 50.2 11.1 13.7 65 65 E E E -M 86 0C 112 -2,-0.6 2,-1.0 21,-0.2 21,-0.3 -0.418 3.1-138.0 -68.9 143.8 49.6 9.4 17.1 66 66 E L E > - 0 0 42 19,-3.0 3,-1.9 3,-0.1 19,-0.4 -0.878 31.9-130.1 -98.6 100.2 49.2 11.7 20.2 67 67 E S E 3 S+ 0 0 107 -2,-1.0 3,-0.1 1,-0.3 19,-0.0 -0.275 83.9 7.2 -56.9 131.6 51.2 9.6 22.7 68 68 E G E 3 S+ 0 0 59 1,-0.3 2,-0.3 66,-0.0 -1,-0.3 0.464 95.8 126.3 77.9 8.1 49.4 9.0 25.9 69 69 E Y E < + 0 0 47 -3,-1.9 16,-0.6 16,-0.2 2,-0.3 -0.756 30.3 171.5 -99.1 144.5 46.0 10.4 24.8 70 70 E T E -MN 84 133C 71 63,-2.0 63,-3.0 -2,-0.3 2,-0.3 -0.861 15.8-154.8-141.5 170.5 42.9 8.4 25.2 71 71 E W E -M 83 0C 3 12,-1.8 12,-2.0 -2,-0.3 2,-0.3 -0.976 8.7-179.6-147.6 155.9 39.1 9.0 24.8 72 72 E S E -M 82 0C 69 -2,-0.3 2,-0.4 59,-0.3 10,-0.2 -0.874 8.8-174.6-160.6 122.8 36.1 7.3 26.2 73 73 E I E -M 81 0C 14 8,-3.1 8,-2.2 -2,-0.3 2,-0.4 -0.961 11.3-167.3-132.2 147.0 32.5 8.2 25.5 74 74 E S E -M 80 0C 91 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.995 15.4-152.5-128.0 133.0 29.1 7.1 26.8 75 75 E Y > - 0 0 13 4,-2.7 3,-2.0 -2,-0.4 252,-0.2 -0.576 30.1-104.3-104.0 167.8 25.8 8.0 25.1 76 76 E G T 3 S+ 0 0 52 250,-0.4 251,-0.2 1,-0.3 -1,-0.0 0.687 117.8 59.0 -61.4 -25.9 22.3 8.4 26.4 77 77 E D T 3 S- 0 0 37 249,-1.5 -1,-0.3 2,-0.1 3,-0.1 0.284 122.0-104.0 -89.3 9.0 21.1 5.1 24.9 78 78 E G S < S+ 0 0 58 -3,-2.0 -2,-0.2 1,-0.3 2,-0.1 0.425 80.3 130.4 87.5 -0.0 23.8 3.3 27.1 79 79 E S + 0 0 0 247,-0.2 -4,-2.7 30,-0.1 2,-0.3 -0.418 31.8 177.1 -83.4 163.7 26.2 2.7 24.2 80 80 E S E -M 74 0C 43 -6,-0.2 29,-2.4 -2,-0.1 2,-0.3 -0.977 14.9-172.4-159.2 166.5 29.9 3.6 24.6 81 81 E A E -MO 73 108C 3 -8,-2.2 -8,-3.1 -2,-0.3 2,-0.3 -0.957 5.3-177.1-159.4 158.6 33.3 3.5 22.8 82 82 E S E +MO 72 107C 33 25,-2.4 24,-3.0 -2,-0.3 25,-2.1 -0.974 18.1 118.7-157.5 162.5 36.9 4.2 23.7 83 83 E G E -MO 71 105C 5 -12,-2.0 -12,-1.8 -2,-0.3 22,-0.2 -0.925 50.3 -56.5 174.5-152.6 40.4 4.2 22.1 84 84 E N E -MO 70 104C 16 20,-1.4 20,-1.9 -2,-0.3 2,-0.4 -0.498 45.0-110.5-117.3 179.0 43.4 6.3 21.2 85 85 E V E + O 0 103C 0 -16,-0.6 -19,-3.0 -19,-0.4 2,-0.3 -0.964 26.5 170.0-132.5 139.3 44.0 9.4 19.2 86 86 E F E -MO 65 102C 13 16,-2.4 16,-3.9 -2,-0.4 2,-0.4 -0.923 27.8-129.5-132.7 156.9 45.6 10.4 16.0 87 87 E T E +MO 64 101C 32 -23,-2.2 -23,-2.0 -2,-0.3 2,-0.3 -0.875 42.3 147.6-107.9 141.5 45.7 13.7 14.0 88 88 E D E - 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