==== 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 01-JUN-92 1PPM . COMPND 2 MOLECULE: PENICILLOPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PENICILLIUM JANTHINELLUM; . AUTHOR M.E.FRASER,M.N.G.JAMES . 324 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12473.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 71.9 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 34.0 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 . 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 . 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 . 38 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 6.8 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 . 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 E A 0 0 125 0, 0.0 147,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 140.5 36.7 31.2 2.1 2 2 E A B +a 148 0A 36 145,-2.8 147,-2.6 142,-0.2 148,-0.3 -0.555 360.0 158.4 -95.9 161.2 35.5 27.6 2.3 3 3 E S + 0 0 62 -2,-0.2 2,-0.3 145,-0.2 165,-0.2 -0.940 10.9 175.4-165.3 162.2 32.0 26.3 2.2 4 4 E G E -B 167 0B 10 163,-1.9 163,-3.5 -2,-0.3 2,-0.4 -0.964 25.0-133.0-170.1 163.4 30.7 22.8 1.3 5 5 E V E -B 166 0B 65 88,-0.5 2,-0.4 -2,-0.3 161,-0.2 -0.998 16.3-168.4-127.4 127.7 27.6 20.6 1.1 6 6 E A E -B 165 0B 5 159,-2.6 159,-2.5 -2,-0.4 2,-0.5 -0.941 18.9-135.7-114.9 132.3 27.6 17.1 2.5 7 7 E T E -B 164 0B 80 -2,-0.4 2,-0.3 157,-0.2 157,-0.3 -0.828 17.9-161.3 -92.1 131.4 24.6 14.9 1.6 8 8 E N E -B 163 0B 0 155,-1.7 155,-2.2 -2,-0.5 11,-0.2 -0.747 1.5-161.0-104.9 157.6 23.1 12.8 4.3 9 9 E T E -G 18 0C 64 9,-2.0 9,-2.6 -2,-0.3 2,-0.1 -0.988 16.5-126.0-141.2 132.5 20.8 9.7 3.8 10 10 E P E -G 17 0C 16 0, 0.0 7,-0.2 0, 0.0 3,-0.1 -0.412 18.1-138.5 -74.4 149.6 18.5 8.2 6.3 11 11 E T > - 0 0 16 5,-2.4 3,-2.7 1,-0.2 149,-0.2 -0.197 60.8 -37.3 -88.8-171.7 18.7 4.5 7.1 12 12 E A G > S+ 0 0 67 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 -0.212 135.1 0.1 -53.2 132.5 15.5 2.4 7.5 13 13 E N G 3 S- 0 0 55 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.620 121.0 -79.9 57.6 19.7 12.6 4.3 9.1 14 14 E D G < S+ 0 0 0 -3,-2.7 -1,-0.3 2,-0.1 -2,-0.2 0.842 82.7 153.8 62.1 37.5 15.0 7.3 9.4 15 15 E E < - 0 0 67 -3,-1.6 2,-0.3 1,-0.2 285,-0.1 0.875 69.5 -7.4 -66.5 -37.7 16.6 5.7 12.4 16 16 E E - 0 0 8 -4,-0.1 -5,-2.4 200,-0.0 2,-0.4 -0.961 65.5-128.0-151.4 165.5 19.8 7.6 11.7 17 17 E Y E -G 10 0C 3 -2,-0.3 15,-0.6 -7,-0.2 2,-0.4 -0.985 24.0-163.2-116.8 130.0 21.4 9.8 9.0 18 18 E I E -GH 9 31C 23 -9,-2.6 -9,-2.0 -2,-0.4 13,-0.2 -0.859 7.1-175.7-120.5 149.5 24.8 8.9 7.6 19 19 E T E - H 0 30C 0 11,-2.3 11,-2.7 -2,-0.4 -11,-0.1 -0.998 30.7-107.3-138.5 140.2 27.1 11.1 5.6 20 20 E P E - H 0 29C 65 0, 0.0 73,-0.4 0, 0.0 2,-0.4 -0.416 34.2-177.7 -72.1 141.9 30.5 10.2 3.9 21 21 E V E - H 0 28C 0 7,-2.6 7,-2.8 -2,-0.1 2,-0.6 -0.994 18.3-142.0-139.1 131.5 33.7 11.5 5.5 22 22 E T E -IH 91 27C 43 69,-2.3 69,-2.8 -2,-0.4 2,-0.5 -0.857 18.4-175.8-101.5 119.6 37.2 11.0 4.1 23 23 E I E > S-IH 90 26C 0 3,-2.8 3,-2.1 -2,-0.6 67,-0.2 -0.986 73.1 -24.9-118.1 115.8 39.8 10.4 6.7 24 24 E G T 3 S- 0 0 17 65,-2.6 -1,-0.2 -2,-0.5 34,-0.1 0.837 129.1 -47.2 52.7 43.6 43.4 10.1 5.6 25 25 E G T 3 S+ 0 0 68 64,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.231 117.8 106.0 87.3 -20.4 42.1 9.0 2.1 26 26 E T E < -H 23 0C 59 -3,-2.1 -3,-2.8 32,-0.0 2,-0.5 -0.904 63.5-138.3 -97.1 133.8 39.6 6.4 3.3 27 27 E T E -H 22 0C 72 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.740 23.7-179.1 -97.1 130.5 35.8 7.2 3.1 28 28 E L E -H 21 0C 0 -7,-2.8 -7,-2.6 -2,-0.5 2,-0.7 -0.870 29.1-123.7-119.7 152.4 33.7 6.2 6.1 29 29 E N E -H 20 0C 63 -2,-0.3 90,-2.8 -9,-0.2 2,-0.3 -0.920 39.9-176.0-101.4 108.3 29.9 6.6 6.6 30 30 E L E -H 19 0C 0 -11,-2.7 -11,-2.3 -2,-0.7 2,-0.7 -0.803 30.4-125.4-111.3 157.8 29.4 8.6 9.9 31 31 E N E -Hj 18 121C 3 89,-2.5 91,-2.0 -2,-0.3 2,-0.4 -0.859 28.1-139.9 -93.6 117.0 26.5 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 -0.652 23.4-168.4 -79.1 124.6 26.7 13.5 12.3 33 33 E D E > - j 0 123C 0 89,-2.9 91,-2.8 -2,-0.4 3,-1.2 -0.930 26.5-174.4-126.6 107.8 25.7 14.3 15.9 34 34 E T T 3 S+ 0 0 1 -2,-0.5 157,-0.4 1,-0.2 92,-0.2 0.504 86.2 66.4 -75.1 -1.3 25.0 17.8 17.2 35 35 E G T 3 S+ 0 0 13 90,-0.1 2,-0.3 155,-0.1 -1,-0.2 0.292 102.9 41.4 -98.8 2.8 24.5 16.3 20.7 36 36 E S < - 0 0 8 -3,-1.2 89,-2.4 86,-0.1 88,-0.7 -0.959 61.9-145.7-146.4 163.2 28.2 15.2 21.2 37 37 E A + 0 0 2 92,-0.4 2,-0.4 -2,-0.3 100,-0.1 0.096 63.6 98.6-121.0 24.3 31.7 16.5 20.5 38 38 E D - 0 0 1 92,-0.1 2,-0.7 -5,-0.1 85,-0.5 -0.925 53.3-154.6-110.7 138.8 33.8 13.5 19.7 39 39 E L + 0 0 5 -2,-0.4 64,-2.9 83,-0.3 2,-0.4 -0.939 32.6 167.3-106.9 101.6 34.7 12.3 16.1 40 40 E W E -kL 103 121C 0 81,-1.6 81,-1.7 -2,-0.7 2,-0.3 -0.933 13.2-169.0-121.1 148.6 35.3 8.6 16.7 41 41 E V E -kL 104 120C 0 62,-2.2 64,-3.0 -2,-0.4 79,-0.2 -0.934 32.9-101.4-136.6 152.7 35.7 5.8 14.0 42 42 E F - 0 0 0 77,-2.4 15,-2.4 -2,-0.3 2,-0.3 -0.563 55.2-174.7 -62.5 144.8 35.8 2.0 13.8 43 43 E S B > -p 57 0D 0 62,-0.4 3,-1.4 13,-0.3 15,-0.2 -0.819 43.6 -99.4-141.9 173.8 39.5 1.2 13.4 44 44 E T T 3 S+ 0 0 54 13,-1.5 14,-0.1 1,-0.3 7,-0.1 0.448 112.6 75.0 -74.8 -1.9 41.9 -1.6 12.8 45 45 E E T 3 S+ 0 0 63 60,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.517 78.2 90.3 -88.9 -3.7 42.5 -1.7 16.5 46 46 E L S < S- 0 0 6 -3,-1.4 61,-0.1 1,-0.1 5,-0.1 -0.568 99.9 -83.4 -81.1 159.6 39.2 -3.3 17.1 47 47 E P >> - 0 0 61 0, 0.0 3,-1.3 0, 0.0 4,-0.9 -0.297 44.3-115.0 -55.4 141.5 39.0 -7.1 17.2 48 48 E A H >> S+ 0 0 75 1,-0.3 4,-0.7 2,-0.2 3,-0.6 0.784 114.7 59.6 -53.3 -35.2 38.7 -8.4 13.5 49 49 E S H 34 S+ 0 0 96 1,-0.2 -1,-0.3 2,-0.2 3,-0.2 0.792 104.9 49.5 -65.9 -28.5 35.2 -9.8 14.1 50 50 E Q H <4 S+ 0 0 40 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.658 102.8 60.9 -81.1 -20.7 34.0 -6.3 15.1 51 51 E Q H X< S+ 0 0 45 -4,-0.9 3,-1.6 -3,-0.6 -1,-0.2 0.660 80.1 115.8 -76.1 -22.9 35.5 -4.7 12.0 52 52 E S T 3< S+ 0 0 81 -4,-0.7 3,-0.1 1,-0.3 -3,-0.0 -0.331 79.1 12.5 -55.8 128.0 33.3 -6.9 9.8 53 53 E G T 3 S+ 0 0 63 1,-0.3 2,-0.3 -2,-0.1 -1,-0.3 0.583 110.9 92.2 82.1 15.2 30.8 -5.0 7.7 54 54 E H S < S- 0 0 27 -3,-1.6 2,-0.4 65,-0.0 -1,-0.3 -0.881 77.6-116.7-134.1 164.2 32.3 -1.6 8.2 55 55 E S - 0 0 51 -2,-0.3 2,-0.4 -26,-0.1 -13,-0.3 -0.839 43.9-159.5 -92.1 133.7 34.8 0.7 6.5 56 56 E V - 0 0 34 -2,-0.4 2,-0.3 -15,-0.1 -13,-0.3 -0.930 15.2-125.5-123.2 151.5 37.6 1.1 9.1 57 57 E Y B -p 43 0D 1 -15,-2.4 -13,-1.5 -2,-0.4 3,-0.1 -0.706 14.8-151.4 -89.1 140.6 40.3 3.7 9.6 58 58 E N >> - 0 0 66 -2,-0.3 3,-1.0 -15,-0.2 4,-0.8 -0.930 4.8-164.3-115.8 103.4 43.9 2.4 9.8 59 59 E P H 3> S+ 0 0 2 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.744 82.1 63.3 -57.9 -29.8 45.8 4.9 11.9 60 60 E S H 34 S+ 0 0 109 1,-0.2 5,-0.1 2,-0.2 -3,-0.0 0.795 93.5 60.0 -67.2 -33.3 49.2 3.5 10.8 61 61 E A H <4 S- 0 0 74 -3,-1.0 -1,-0.2 1,-0.1 -37,-0.0 0.952 133.6 -14.8 -59.9 -54.1 48.8 4.4 7.2 62 62 E T H < S+ 0 0 64 -4,-0.8 -2,-0.2 -3,-0.1 -1,-0.1 0.516 99.8 104.2-133.1 -9.8 48.3 8.2 7.8 63 63 E G < - 0 0 15 -4,-2.3 2,-0.5 -5,-0.3 25,-0.2 -0.402 56.0-136.9 -82.8 163.7 47.6 9.3 11.4 64 64 E K E -M 87 0C 158 23,-2.0 23,-2.2 -2,-0.1 2,-0.1 -0.978 31.0-129.2-114.1 113.7 50.0 11.0 13.8 65 65 E E E -M 86 0C 121 -2,-0.5 2,-1.0 21,-0.2 21,-0.3 -0.486 2.2-140.4 -67.5 143.9 49.5 9.4 17.3 66 66 E L E > - 0 0 42 19,-2.8 3,-2.0 -2,-0.1 19,-0.4 -0.857 31.6-136.2 -98.7 93.2 48.9 11.5 20.4 67 67 E S E 3 S+ 0 0 100 -2,-1.0 3,-0.1 1,-0.3 19,-0.0 -0.342 82.0 11.0 -53.2 128.2 51.0 9.4 22.7 68 68 E G E 3 S+ 0 0 64 1,-0.3 2,-0.4 66,-0.0 -1,-0.3 0.354 95.9 126.8 90.0 -3.9 49.2 8.9 26.0 69 69 E Y E < + 0 0 43 -3,-2.0 16,-0.7 16,-0.2 -1,-0.3 -0.756 30.7 172.6 -93.8 137.7 45.9 10.3 24.9 70 70 E T E -MN 84 133C 72 63,-1.8 63,-3.0 -2,-0.4 2,-0.3 -0.859 15.6-156.5-133.2 170.7 42.6 8.4 25.4 71 71 E W E +M 83 0C 3 12,-1.9 12,-2.0 -2,-0.3 2,-0.3 -0.984 8.6 179.1-144.4 154.3 38.9 9.0 25.0 72 72 E S E -M 82 0C 83 -2,-0.3 2,-0.4 59,-0.3 10,-0.2 -0.879 9.8-173.9-158.8 119.6 35.8 7.3 26.5 73 73 E I E -M 81 0C 15 8,-3.0 8,-1.9 -2,-0.3 2,-0.4 -0.972 12.4-167.6-127.9 142.9 32.2 8.3 25.8 74 74 E S E -M 80 0C 96 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.997 15.9-155.9-119.5 128.7 28.8 7.3 27.2 75 75 E Y > - 0 0 21 4,-2.6 3,-1.7 -2,-0.4 -39,-0.0 -0.529 32.0 -99.8-101.7 175.8 25.6 8.3 25.4 76 76 E G T 3 S+ 0 0 76 1,-0.3 140,-0.0 -2,-0.2 -1,-0.0 0.721 120.3 54.4 -64.0 -30.6 22.0 8.8 26.6 77 77 E D T 3 S- 0 0 46 2,-0.0 -1,-0.3 1,-0.0 3,-0.1 0.423 122.4-103.1 -84.9 1.0 20.8 5.3 25.3 78 78 E G S < S+ 0 0 56 -3,-1.7 -2,-0.1 1,-0.3 33,-0.1 0.419 76.9 136.6 94.8 -4.6 23.6 3.6 27.3 79 79 E S - 0 0 4 30,-0.1 -4,-2.6 31,-0.1 -1,-0.3 -0.357 29.7-178.7 -70.7 158.9 26.0 2.9 24.3 80 80 E S E -M 74 0C 47 -6,-0.2 29,-2.2 -3,-0.1 2,-0.3 -0.965 14.3-175.3-155.1 161.3 29.7 3.6 24.9 81 81 E A E -MO 73 108C 3 -8,-1.9 -8,-3.0 -2,-0.3 2,-0.3 -0.971 4.9-178.7-158.9 152.0 33.0 3.6 23.1 82 82 E S E +MO 72 107C 33 25,-2.3 24,-3.3 -2,-0.3 25,-2.0 -0.976 18.1 113.4-152.6 161.4 36.6 4.1 24.0 83 83 E G E -MO 71 105C 4 -12,-2.0 -12,-1.9 -2,-0.3 22,-0.2 -0.959 51.4 -56.5 173.1-151.2 40.1 4.2 22.4 84 84 E N E -MO 70 104C 22 20,-1.4 20,-1.6 -2,-0.3 2,-0.4 -0.475 44.2-110.5-120.9 178.3 43.1 6.2 21.5 85 85 E V E + O 0 103C 0 -16,-0.7 -19,-2.8 -19,-0.4 2,-0.3 -0.971 26.1 169.3-132.3 140.4 43.8 9.3 19.4 86 86 E F E -MO 65 102C 12 16,-2.5 16,-3.6 -2,-0.4 2,-0.4 -0.883 27.6-130.4-130.6 160.4 45.5 10.3 16.2 87 87 E T E +MO 64 101C 34 -23,-2.2 -23,-2.0 -2,-0.3 2,-0.3 -0.906 41.4 146.0-110.9 145.8 45.5 13.5 14.1 88 88 E D E - 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