==== 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 1APU . 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) . 12445.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 239 73.3 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 . 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 . 41 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.7 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 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 E A 0 0 126 0, 0.0 2,-0.3 0, 0.0 147,-0.2 0.000 360.0 360.0 360.0 150.5 36.7 31.2 1.9 2 2 E A B +a 148 0A 35 145,-2.1 147,-2.5 142,-0.1 148,-0.4 -0.760 360.0 155.2-110.6 156.1 35.4 27.6 2.2 3 3 E S + 0 0 63 -2,-0.3 2,-0.3 145,-0.2 165,-0.2 -0.941 11.9 177.1-155.5 166.6 31.9 26.1 2.1 4 4 E G E -B 167 0B 10 163,-1.9 163,-3.4 -2,-0.3 2,-0.4 -0.974 23.9-133.4-172.3 161.4 30.6 22.7 1.2 5 5 E V E -B 166 0B 63 88,-0.5 2,-0.4 -2,-0.3 161,-0.2 -0.999 16.1-168.1-124.2 128.0 27.5 20.5 1.1 6 6 E A E -B 165 0B 5 159,-2.7 159,-2.6 -2,-0.4 2,-0.4 -0.967 18.8-136.8-113.8 137.9 27.5 17.0 2.5 7 7 E T E -B 164 0B 73 -2,-0.4 2,-0.3 157,-0.2 157,-0.3 -0.790 17.7-160.0 -97.2 140.7 24.6 14.8 1.6 8 8 E N E -B 163 0B 0 155,-1.9 155,-2.3 -2,-0.4 11,-0.2 -0.759 2.2-158.8-110.7 159.6 23.0 12.7 4.3 9 9 E T E -G 18 0C 67 9,-2.0 9,-2.5 -2,-0.3 2,-0.1 -0.989 17.1-126.6-139.5 131.4 20.8 9.6 3.9 10 10 E P E -G 17 0C 15 0, 0.0 7,-0.2 0, 0.0 3,-0.1 -0.400 20.6-134.7 -72.2 150.5 18.4 8.2 6.4 11 11 E T > - 0 0 19 5,-2.5 3,-2.8 1,-0.2 149,-0.2 -0.226 60.9 -39.1 -87.5-173.9 18.7 4.5 7.3 12 12 E A G > S+ 0 0 73 1,-0.3 3,-1.7 2,-0.2 -1,-0.2 -0.250 135.5 0.6 -52.1 132.8 15.5 2.3 7.5 13 13 E N G 3 S- 0 0 65 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.573 121.8 -79.0 60.7 16.2 12.6 4.3 9.1 14 14 E D G < S+ 0 0 0 -3,-2.8 -1,-0.3 2,-0.1 -2,-0.2 0.773 83.8 152.4 63.4 37.0 15.0 7.3 9.4 15 15 E E S < S- 0 0 71 -3,-1.7 2,-0.3 1,-0.2 285,-0.1 0.885 70.2 -5.7 -67.3 -39.0 16.6 5.7 12.5 16 16 E E - 0 0 2 -4,-0.1 -5,-2.5 284,-0.0 2,-0.4 -0.955 66.4-128.7-148.0 165.1 19.8 7.5 11.8 17 17 E Y E -G 10 0C 2 -2,-0.3 15,-0.6 197,-0.2 2,-0.4 -0.984 24.7-164.3-118.4 129.3 21.3 9.8 9.1 18 18 E I E -GH 9 31C 22 -9,-2.5 -9,-2.0 -2,-0.4 13,-0.2 -0.879 8.0-176.3-120.8 148.1 24.7 8.9 7.7 19 19 E T E - H 0 30C 0 11,-2.6 11,-2.8 -2,-0.4 2,-0.2 -0.992 31.0-108.7-137.0 138.9 27.1 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 -0.454 33.6-177.1 -72.2 140.9 30.4 10.1 4.1 21 21 E V E - H 0 28C 0 7,-2.7 7,-2.9 -2,-0.2 2,-0.6 -0.990 18.0-141.7-137.0 133.1 33.6 11.5 5.6 22 22 E T E -IH 91 27C 43 69,-2.1 69,-2.6 -2,-0.4 2,-0.5 -0.889 17.9-174.4-104.3 120.8 37.1 10.9 4.2 23 23 E I E > S-IH 90 26C 0 3,-3.1 3,-2.2 -2,-0.6 67,-0.2 -0.985 73.5 -25.2-116.7 117.9 39.8 10.4 6.8 24 24 E G T 3 S- 0 0 16 65,-2.4 -1,-0.2 -2,-0.5 66,-0.1 0.839 130.5 -47.4 48.6 40.9 43.4 10.1 5.6 25 25 E G T 3 S+ 0 0 63 64,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.223 117.1 106.7 91.2 -17.7 42.0 8.9 2.3 26 26 E T E < -H 23 0C 59 -3,-2.2 -3,-3.1 32,-0.0 2,-0.5 -0.892 62.3-139.6 -97.9 129.1 39.5 6.3 3.5 27 27 E T E -H 22 0C 70 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.3 -0.776 22.3-176.9 -91.9 128.7 35.8 7.2 3.3 28 28 E L E -H 21 0C 1 -7,-2.9 -7,-2.7 -2,-0.5 2,-0.8 -0.814 28.8-122.9-117.1 152.0 33.7 6.1 6.3 29 29 E N E -H 20 0C 71 -2,-0.3 90,-2.8 -9,-0.2 2,-0.3 -0.892 41.7-175.7 -98.6 106.3 29.9 6.5 6.7 30 30 E L E -H 19 0C 0 -11,-2.8 -11,-2.6 -2,-0.8 2,-0.7 -0.770 29.9-125.9-111.3 157.1 29.4 8.5 9.9 31 31 E N E -Hj 18 121C 2 89,-2.3 91,-2.0 -2,-0.3 2,-0.4 -0.878 27.2-139.1 -95.8 117.3 26.4 9.7 11.9 32 32 E F E - j 0 122C 0 -2,-0.7 2,-0.5 -15,-0.6 91,-0.2 -0.625 23.1-168.4 -78.3 125.1 26.7 13.5 12.4 33 33 E D E > - j 0 123C 0 89,-3.0 91,-2.7 -2,-0.4 3,-1.6 -0.902 24.6-176.0-126.0 103.9 25.7 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 0.503 85.0 67.5 -74.8 0.5 25.0 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 0.348 103.2 39.1 -97.1 0.4 24.5 16.3 20.7 36 36 E S < - 0 0 5 -3,-1.6 89,-2.5 86,-0.1 88,-0.7 -0.950 62.6-144.3-142.4 166.4 28.2 15.2 21.3 37 37 E A + 0 0 2 92,-0.4 2,-0.4 -2,-0.3 100,-0.1 0.112 63.2 103.6-123.3 26.7 31.6 16.6 20.5 38 38 E D - 0 0 1 92,-0.1 2,-0.8 -5,-0.1 85,-0.4 -0.920 52.1-155.9-112.5 135.5 33.7 13.5 19.7 39 39 E L + 0 0 6 -2,-0.4 64,-3.2 83,-0.2 2,-0.4 -0.915 33.7 163.8-103.6 100.0 34.8 12.3 16.3 40 40 E W E -kL 103 121C 0 81,-1.5 81,-1.9 -2,-0.8 2,-0.3 -0.934 14.6-170.2-124.7 147.9 35.3 8.6 16.8 41 41 E V E -kL 104 120C 0 62,-2.4 64,-3.0 -2,-0.4 79,-0.3 -0.950 33.7 -99.7-136.0 155.6 35.5 5.8 14.2 42 42 E F - 0 0 0 77,-2.4 15,-2.4 -2,-0.3 2,-0.3 -0.472 55.9-175.1 -62.6 141.0 35.6 2.0 13.9 43 43 E S B > -p 57 0D 0 62,-0.4 3,-1.6 13,-0.3 15,-0.2 -0.872 44.2-100.6-141.2 173.1 39.4 1.2 13.5 44 44 E T T 3 S+ 0 0 55 13,-2.1 14,-0.1 -2,-0.3 4,-0.1 0.474 111.4 76.0 -74.4 -2.9 41.8 -1.6 12.9 45 45 E E T 3 S+ 0 0 66 60,-0.3 -1,-0.3 12,-0.3 3,-0.1 0.504 79.0 89.7 -83.9 -6.0 42.5 -1.6 16.7 46 46 E L S < S- 0 0 6 -3,-1.6 5,-0.1 1,-0.1 61,-0.1 -0.576 100.0 -82.2 -83.5 158.7 39.1 -3.4 17.3 47 47 E P >> - 0 0 65 0, 0.0 3,-2.4 0, 0.0 4,-0.7 -0.325 44.7-116.3 -54.7 135.5 38.9 -7.2 17.3 48 48 E A T 34 S+ 0 0 81 1,-0.3 4,-0.4 2,-0.2 3,-0.4 0.749 114.8 59.2 -45.7 -35.7 38.7 -8.3 13.6 49 49 E S T 34 S+ 0 0 94 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.620 104.5 48.8 -69.4 -23.0 35.2 -9.7 14.3 50 50 E Q T <4 S+ 0 0 40 -3,-2.4 -1,-0.2 1,-0.1 -2,-0.2 0.526 100.1 65.5 -94.6 -16.6 33.9 -6.3 15.4 51 51 E Q S >< S+ 0 0 46 -4,-0.7 3,-1.5 -3,-0.4 2,-0.2 0.592 80.0 121.6 -76.0 -13.9 35.4 -4.7 12.3 52 52 E S T 3 S+ 0 0 83 -4,-0.4 3,-0.1 1,-0.3 -3,-0.0 -0.354 75.7 7.6 -60.2 119.1 32.9 -6.8 10.3 53 53 E G T 3 S+ 0 0 61 1,-0.4 2,-0.3 -2,-0.2 -1,-0.3 0.606 111.0 96.5 84.5 21.5 30.5 -5.0 8.1 54 54 E H S < S- 0 0 25 -3,-1.5 2,-0.4 65,-0.1 -1,-0.4 -0.887 75.8-119.5-136.1 159.8 32.1 -1.6 8.5 55 55 E S - 0 0 58 -2,-0.3 2,-0.4 -26,-0.1 -13,-0.3 -0.848 44.7-156.6 -93.8 131.7 34.6 0.6 6.7 56 56 E V - 0 0 32 -2,-0.4 2,-0.4 -15,-0.1 -13,-0.3 -0.911 14.4-124.7-121.3 152.6 37.5 1.0 9.2 57 57 E Y B -p 43 0D 2 -15,-2.4 -13,-2.1 -2,-0.4 -12,-0.3 -0.745 13.7-154.3 -89.6 139.6 40.2 3.6 9.8 58 58 E N >> - 0 0 69 -2,-0.4 3,-0.9 -15,-0.2 4,-0.8 -0.909 6.9-169.0-114.0 101.5 43.8 2.3 9.9 59 59 E P H 3> S+ 0 0 2 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.781 80.0 64.4 -61.1 -31.0 45.6 4.9 12.0 60 60 E S H 34 S+ 0 0 108 1,-0.2 5,-0.1 2,-0.2 -3,-0.0 0.821 94.9 60.3 -63.7 -35.3 49.0 3.5 11.1 61 61 E A H <4 S- 0 0 73 -3,-0.9 -1,-0.2 1,-0.1 -37,-0.0 0.907 132.7 -14.3 -59.9 -52.9 48.6 4.4 7.5 62 62 E T H < S+ 0 0 64 -4,-0.8 -2,-0.2 -3,-0.1 -1,-0.1 0.538 101.3 105.5-132.4 -13.0 48.2 8.2 7.9 63 63 E G < - 0 0 18 -4,-2.2 2,-0.5 -5,-0.3 25,-0.2 -0.356 57.3-137.5 -79.1 157.6 47.5 9.3 11.4 64 64 E K E -M 87 0C 153 23,-2.0 23,-2.0 -2,-0.1 2,-0.2 -0.971 30.9-130.6-107.7 119.4 49.9 11.0 13.8 65 65 E E E -M 86 0C 112 -2,-0.5 2,-1.0 21,-0.2 21,-0.3 -0.546 4.0-143.8 -73.6 143.5 49.4 9.4 17.3 66 66 E L E > - 0 0 45 19,-2.6 3,-2.1 -2,-0.2 19,-0.4 -0.884 32.2-134.4-103.8 97.8 48.9 11.6 20.4 67 67 E S E 3 S+ 0 0 103 -2,-1.0 3,-0.1 1,-0.3 19,-0.0 -0.209 80.5 9.5 -61.9 133.5 50.8 9.4 22.8 68 68 E G E 3 S+ 0 0 62 1,-0.3 2,-0.3 66,-0.0 -1,-0.3 0.445 94.6 130.6 82.1 -0.2 49.1 8.8 26.1 69 69 E Y E < + 0 0 45 -3,-2.1 16,-0.6 16,-0.2 2,-0.3 -0.679 30.1 176.5 -89.6 143.9 45.8 10.3 25.1 70 70 E T E -MN 84 133C 71 63,-2.3 63,-3.0 -2,-0.3 2,-0.3 -0.893 13.4-163.3-135.3 168.3 42.5 8.5 25.6 71 71 E W E +M 83 0C 2 12,-1.7 12,-1.9 -2,-0.3 2,-0.3 -0.969 8.6 174.7-148.7 160.2 38.8 9.2 25.1 72 72 E S E -M 82 0C 69 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.878 6.2-179.9-173.7 130.4 35.7 7.5 26.5 73 73 E I E -M 81 0C 21 8,-2.5 8,-1.8 -2,-0.3 2,-0.4 -0.982 17.0-157.3-140.1 149.3 32.1 8.4 26.2 74 74 E S E -M 80 0C 102 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.993 20.6-150.4-127.0 131.9 28.6 7.2 27.3 75 75 E Y > - 0 0 17 4,-3.2 3,-1.4 -2,-0.4 252,-0.2 -0.483 30.0 -98.5 -97.3 172.4 25.5 8.2 25.3 76 76 E G T 3 S+ 0 0 55 251,-1.5 251,-0.2 250,-0.5 140,-0.0 0.670 117.5 53.4 -62.1 -26.5 21.9 8.7 26.3 77 77 E D T 3 S- 0 0 55 249,-1.2 -1,-0.3 250,-0.1 250,-0.1 0.336 124.2 -92.8 -97.9 6.7 20.7 5.2 25.2 78 78 E G S < S+ 0 0 56 -3,-1.4 2,-0.2 1,-0.4 -2,-0.1 0.357 84.5 130.0 103.2 -3.9 23.3 3.2 27.3 79 79 E S + 0 0 1 247,-0.2 -4,-3.2 30,-0.1 -1,-0.4 -0.495 29.4 174.1 -84.2 154.6 25.9 2.9 24.5 80 80 E S E -M 74 0C 48 -6,-0.2 29,-2.0 -2,-0.2 2,-0.3 -0.961 12.1-172.7-153.4 167.2 29.6 3.8 25.1 81 81 E A E -MO 73 108C 4 -8,-1.8 -8,-2.5 -2,-0.3 2,-0.3 -0.956 4.1-176.0-161.0 154.7 33.0 3.6 23.3 82 82 E S E +MO 72 107C 38 25,-2.1 24,-3.2 -2,-0.3 25,-2.2 -0.969 18.9 120.4-154.1 158.1 36.6 4.2 24.2 83 83 E G E -MO 71 105C 4 -12,-1.9 -12,-1.7 -2,-0.3 22,-0.2 -0.939 49.7 -63.2 179.2-154.7 40.0 4.3 22.6 84 84 E N E -MO 70 104C 22 20,-1.5 20,-1.9 -2,-0.3 2,-0.4 -0.537 44.2-111.8-116.8-178.2 43.1 6.3 21.7 85 85 E V E + O 0 103C 0 -16,-0.6 -19,-2.6 -19,-0.4 2,-0.3 -0.979 26.8 168.7-134.9 139.3 43.7 9.3 19.5 86 86 E F E -MO 65 102C 11 16,-2.4 16,-3.7 -2,-0.4 2,-0.4 -0.846 28.1-127.9-131.3 162.4 45.4 10.3 16.3 87 87 E T E +MO 64 101C 31 -23,-2.0 -23,-2.0 -2,-0.3 2,-0.3 -0.900 40.8 148.1-111.6 147.3 45.4 13.5 14.2 88 88 E D E - 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