==== 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 1APW . 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) . 12525.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 242 74.2 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 . 40 12.3 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 . 20 6.1 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 2 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,-0.4 0, 0.0 147,-0.2 0.000 360.0 360.0 360.0 160.6 36.7 31.3 2.0 2 2 E A B +a 148 0A 33 145,-1.5 147,-2.6 142,-0.1 148,-0.4 -0.840 360.0 155.6-120.8 156.4 35.4 27.7 2.2 3 3 E S + 0 0 62 -2,-0.4 2,-0.3 145,-0.2 165,-0.2 -0.959 11.4 174.0-162.7 165.9 32.0 26.3 2.2 4 4 E G E -B 167 0B 9 163,-1.9 163,-4.0 -2,-0.3 2,-0.4 -0.969 25.2-129.9-177.0 163.1 30.6 22.9 1.3 5 5 E V E -B 166 0B 63 88,-0.5 2,-0.4 -2,-0.3 161,-0.2 -1.000 15.8-169.4-126.9 125.3 27.6 20.6 1.2 6 6 E A E -B 165 0B 6 159,-2.5 159,-2.2 -2,-0.4 2,-0.4 -0.952 20.6-133.7-113.7 136.6 27.7 17.0 2.4 7 7 E T E -B 164 0B 72 -2,-0.4 2,-0.3 157,-0.2 157,-0.3 -0.765 18.2-159.9 -93.3 132.8 24.7 14.8 1.6 8 8 E N E -B 163 0B 0 155,-1.4 155,-2.4 -2,-0.4 11,-0.2 -0.735 2.0-160.8-104.4 156.7 23.1 12.8 4.4 9 9 E T E -G 18 0C 66 9,-1.8 9,-2.5 -2,-0.3 2,-0.1 -0.982 17.2-126.5-140.0 129.9 20.9 9.7 3.9 10 10 E P E -G 17 0C 15 0, 0.0 7,-0.2 0, 0.0 3,-0.1 -0.397 20.2-136.4 -73.8 152.6 18.5 8.2 6.5 11 11 E T > - 0 0 15 5,-2.4 3,-3.1 1,-0.3 149,-0.2 -0.241 61.4 -37.1 -91.0-173.6 18.8 4.5 7.3 12 12 E A G > S+ 0 0 69 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 -0.189 136.1 0.1 -51.3 132.0 15.6 2.4 7.6 13 13 E N G 3 S- 0 0 65 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.607 120.0 -80.6 60.5 18.0 12.8 4.3 9.2 14 14 E D G < S+ 0 0 1 -3,-3.1 -1,-0.3 2,-0.1 -2,-0.2 0.834 84.2 151.0 63.6 33.3 15.1 7.4 9.5 15 15 E E S < S- 0 0 74 -3,-1.6 2,-0.3 1,-0.2 285,-0.1 0.874 71.5 -3.9 -66.8 -35.2 16.6 5.8 12.6 16 16 E E - 0 0 3 -4,-0.1 -5,-2.4 284,-0.0 2,-0.4 -0.957 67.2-131.3-150.3 162.3 19.9 7.5 11.9 17 17 E Y E -G 10 0C 3 -2,-0.3 15,-0.6 -7,-0.2 2,-0.4 -0.980 23.4-163.0-119.4 128.8 21.4 9.8 9.1 18 18 E I E -GH 9 31C 23 -9,-2.5 -9,-1.8 -2,-0.4 13,-0.2 -0.883 7.7-174.1-120.8 150.6 24.8 9.0 7.7 19 19 E T E - H 0 30C 0 11,-2.4 11,-2.7 -2,-0.4 2,-0.1 -0.998 30.1-110.0-138.2 135.5 27.2 11.1 5.7 20 20 E P E - H 0 29C 63 0, 0.0 73,-0.4 0, 0.0 2,-0.4 -0.410 33.5-177.1 -71.4 141.3 30.5 10.2 4.0 21 21 E V E - H 0 28C 0 7,-2.5 7,-3.0 -2,-0.1 2,-0.6 -0.997 18.6-140.7-138.0 130.8 33.7 11.6 5.5 22 22 E T E -IH 91 27C 44 69,-2.3 69,-2.8 -2,-0.4 2,-0.5 -0.872 19.0-175.2-100.2 121.5 37.2 11.0 4.1 23 23 E I E > S-IH 90 26C 0 3,-3.4 3,-2.2 -2,-0.6 67,-0.2 -0.979 72.5 -25.8-119.2 117.6 39.9 10.4 6.7 24 24 E G T 3 S- 0 0 16 65,-2.6 -1,-0.2 -2,-0.5 34,-0.1 0.868 130.0 -45.7 48.8 46.4 43.5 10.2 5.5 25 25 E G T 3 S+ 0 0 67 64,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.237 118.3 105.5 85.7 -15.5 42.2 9.0 2.0 26 26 E T E < -H 23 0C 59 -3,-2.2 -3,-3.4 32,-0.0 2,-0.5 -0.895 62.6-139.1-103.5 132.8 39.6 6.4 3.3 27 27 E T E -H 22 0C 73 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.805 22.5-178.0 -96.4 128.1 35.9 7.2 3.1 28 28 E L E -H 21 0C 0 -7,-3.0 -7,-2.5 -2,-0.5 2,-0.8 -0.841 28.8-123.5-118.6 156.0 33.8 6.2 6.1 29 29 E N E -H 20 0C 71 -2,-0.3 90,-2.9 -9,-0.2 2,-0.3 -0.893 40.7-175.6-101.7 108.8 30.0 6.6 6.6 30 30 E L E -H 19 0C 0 -11,-2.7 -11,-2.4 -2,-0.8 2,-0.6 -0.791 29.8-126.9-111.8 156.3 29.5 8.6 9.8 31 31 E N E -Hj 18 121C 2 89,-2.4 91,-1.9 -2,-0.3 2,-0.5 -0.866 27.1-140.5 -93.7 117.4 26.5 9.6 11.9 32 32 E F E - j 0 122C 0 -15,-0.6 2,-0.5 -2,-0.6 91,-0.2 -0.714 22.2-169.2 -82.1 122.8 26.7 13.4 12.5 33 33 E D E > - j 0 123C 0 89,-2.3 91,-2.6 -2,-0.5 3,-1.5 -0.919 25.1-173.4-121.8 107.0 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 0.487 85.9 68.8 -73.6 0.1 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 0.334 101.9 36.3 -96.9 1.6 24.7 16.1 20.7 36 36 E S < - 0 0 5 -3,-1.5 89,-2.6 291,-0.2 88,-0.7 -0.949 63.2-141.0-146.3 166.5 28.4 15.1 21.3 37 37 E A + 0 0 2 92,-0.4 2,-0.4 -2,-0.3 93,-0.1 0.116 64.2 102.8-121.1 23.8 31.8 16.5 20.5 38 38 E D - 0 0 1 92,-0.1 2,-0.8 -5,-0.1 85,-0.6 -0.893 51.6-156.5-110.2 137.4 33.9 13.4 19.6 39 39 E L E +K 122 0C 5 -2,-0.4 64,-2.8 83,-0.3 2,-0.4 -0.933 33.9 164.3-106.0 105.0 34.8 12.3 16.0 40 40 E W E -Kl 121 103C 0 81,-1.8 81,-1.5 -2,-0.8 2,-0.3 -0.949 14.6-170.1-126.6 149.7 35.5 8.6 16.6 41 41 E V E -Kl 120 104C 0 62,-2.3 64,-2.9 -2,-0.4 79,-0.3 -0.942 34.1 -98.9-138.0 159.9 35.7 5.8 14.0 42 42 E F - 0 0 0 77,-2.3 15,-2.4 -2,-0.3 2,-0.3 -0.469 56.0-176.1 -65.5 142.7 35.9 2.0 13.7 43 43 E S B > -p 57 0D 0 62,-0.3 3,-1.5 13,-0.3 15,-0.2 -0.853 44.7 -98.9-139.8 175.9 39.6 1.3 13.3 44 44 E T T 3 S+ 0 0 56 13,-1.6 14,-0.1 1,-0.3 4,-0.1 0.393 112.2 76.2 -76.1 3.6 42.1 -1.6 12.7 45 45 E E T 3 S+ 0 0 66 60,-0.4 -1,-0.3 2,-0.1 3,-0.1 0.535 78.3 90.2 -88.9 -5.7 42.7 -1.6 16.5 46 46 E L S < S- 0 0 5 -3,-1.5 5,-0.1 1,-0.1 61,-0.1 -0.527 99.8 -84.1 -84.1 159.4 39.4 -3.3 17.0 47 47 E P >> - 0 0 65 0, 0.0 3,-2.2 0, 0.0 4,-0.7 -0.357 43.5-116.2 -56.9 140.3 39.2 -7.1 17.1 48 48 E A G >4 S+ 0 0 78 1,-0.3 3,-0.8 2,-0.2 4,-0.5 0.784 114.4 61.5 -50.1 -36.3 39.0 -8.3 13.5 49 49 E S G 34 S+ 0 0 95 1,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.688 103.8 49.1 -66.2 -20.3 35.5 -9.8 14.2 50 50 E Q G <4 S+ 0 0 42 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.598 99.4 64.9 -94.1 -14.4 34.2 -6.3 15.0 51 51 E Q S X< S+ 0 0 49 -3,-0.8 3,-1.6 -4,-0.7 2,-0.2 0.558 79.0 118.4 -81.3 -10.8 35.6 -4.7 11.9 52 52 E S T 3 S+ 0 0 85 -4,-0.5 3,-0.1 1,-0.3 -3,-0.0 -0.507 76.1 13.5 -65.0 125.3 33.3 -6.8 9.9 53 53 E G T 3 S+ 0 0 60 1,-0.3 2,-0.3 -2,-0.2 -1,-0.3 0.563 111.7 96.5 87.1 15.1 30.7 -5.0 7.9 54 54 E H S < S- 0 0 25 -3,-1.6 2,-0.5 65,-0.0 -1,-0.3 -0.925 74.3-122.8-138.4 163.0 32.4 -1.7 8.2 55 55 E S - 0 0 55 -2,-0.3 2,-0.3 -26,-0.1 -13,-0.3 -0.881 44.2-159.4 -97.1 130.9 34.9 0.7 6.5 56 56 E V - 0 0 32 -2,-0.5 2,-0.3 -15,-0.1 -13,-0.3 -0.900 16.8-125.7-124.3 152.6 37.7 1.2 9.0 57 57 E Y B -p 43 0D 1 -15,-2.4 -13,-1.6 -2,-0.3 -33,-0.1 -0.715 15.1-152.6 -88.4 139.2 40.4 3.7 9.5 58 58 E N >> - 0 0 66 -2,-0.3 3,-1.3 -15,-0.2 4,-0.7 -0.931 7.0-166.8-114.8 104.0 44.0 2.4 9.7 59 59 E P H 3> S+ 0 0 4 0, 0.0 4,-2.3 0, 0.0 3,-0.2 0.767 81.1 62.6 -57.3 -35.4 45.9 4.9 11.9 60 60 E S H 34 S+ 0 0 104 1,-0.2 5,-0.0 2,-0.2 -2,-0.0 0.688 96.0 61.6 -67.1 -18.7 49.3 3.7 11.0 61 61 E A H <4 S- 0 0 70 -3,-1.3 -1,-0.2 1,-0.1 -37,-0.0 0.954 132.0 -15.4 -74.1 -49.7 48.9 4.5 7.4 62 62 E T H < S+ 0 0 67 -4,-0.7 -2,-0.2 -3,-0.2 2,-0.1 0.518 102.5 102.2-135.3 -8.4 48.4 8.3 7.7 63 63 E G < - 0 0 18 -4,-2.3 2,-0.6 -5,-0.3 25,-0.2 -0.431 58.1-136.2 -84.6 160.1 47.7 9.4 11.3 64 64 E K E -M 87 0C 152 23,-2.3 23,-2.1 -2,-0.1 2,-0.1 -0.947 30.3-129.3-111.2 117.7 50.1 11.0 13.7 65 65 E E E -M 86 0C 114 -2,-0.6 2,-1.0 21,-0.2 21,-0.3 -0.450 2.3-139.8 -69.1 146.0 49.6 9.4 17.1 66 66 E L E > - 0 0 45 19,-2.9 3,-2.3 3,-0.1 19,-0.4 -0.872 32.8-131.6-102.9 94.4 49.1 11.6 20.2 67 67 E S E 3 S+ 0 0 107 -2,-1.0 3,-0.1 1,-0.3 19,-0.0 -0.239 82.7 5.8 -54.5 131.3 51.2 9.6 22.6 68 68 E G E 3 S+ 0 0 61 1,-0.3 2,-0.3 66,-0.0 -1,-0.3 0.426 95.0 127.7 76.3 7.6 49.4 9.0 25.9 69 69 E Y E < + 0 0 44 -3,-2.3 16,-0.7 16,-0.2 2,-0.3 -0.740 31.1 175.6 -95.1 145.5 46.0 10.5 24.9 70 70 E T E -MN 84 133C 74 63,-2.0 63,-3.0 -2,-0.3 2,-0.3 -0.856 14.5-156.1-138.3 169.6 42.8 8.4 25.3 71 71 E W E +M 83 0C 2 12,-1.8 12,-2.3 -2,-0.3 2,-0.3 -0.983 10.2 176.4-149.8 151.2 39.1 9.0 24.9 72 72 E S E -M 82 0C 83 -2,-0.3 2,-0.4 59,-0.3 10,-0.2 -0.887 7.8-179.9-158.6 125.4 36.1 7.4 26.4 73 73 E I E -M 81 0C 17 8,-3.0 8,-2.0 -2,-0.3 2,-0.4 -0.984 13.7-163.4-137.3 146.2 32.4 8.3 25.9 74 74 E S E -M 80 0C 99 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.984 18.3-148.8-125.7 134.2 29.1 7.1 27.1 75 75 E Y > - 0 0 12 4,-2.9 3,-2.1 -2,-0.4 252,-0.2 -0.528 28.6-101.8-101.4 168.3 25.8 8.1 25.3 76 76 E G T 3 S+ 0 0 57 251,-2.5 251,-0.2 250,-0.3 -1,-0.1 0.730 119.3 55.2 -58.3 -30.3 22.2 8.6 26.4 77 77 E D T 3 S- 0 0 49 249,-1.6 -1,-0.3 250,-0.2 250,-0.1 0.342 123.1-101.6 -89.1 8.8 21.0 5.3 25.1 78 78 E G S < S+ 0 0 55 -3,-2.1 -2,-0.1 1,-0.3 33,-0.1 0.381 80.3 132.0 91.1 -3.7 23.7 3.4 27.2 79 79 E S + 0 0 1 247,-0.2 -4,-2.9 248,-0.1 -1,-0.3 -0.385 31.2 178.9 -79.4 163.6 26.2 2.8 24.3 80 80 E S E -M 74 0C 47 -6,-0.2 29,-2.3 -2,-0.1 2,-0.3 -0.968 14.2-172.9-158.0 165.5 29.9 3.6 24.8 81 81 E A E -MO 73 108C 3 -8,-2.0 -8,-3.0 -2,-0.3 2,-0.3 -0.950 5.4-176.3-159.3 156.6 33.2 3.5 23.0 82 82 E S E +MO 72 107C 34 25,-2.3 24,-3.2 -2,-0.3 25,-2.1 -0.978 18.3 116.2-155.1 161.7 36.8 4.2 23.9 83 83 E G E -MO 71 105C 4 -12,-2.3 -12,-1.8 -2,-0.3 22,-0.2 -0.943 49.7 -58.8 175.0-153.6 40.3 4.3 22.3 84 84 E N E -MO 70 104C 20 20,-1.5 20,-1.8 -2,-0.3 2,-0.4 -0.541 44.2-110.4-117.0 178.5 43.3 6.3 21.4 85 85 E V E + O 0 103C 0 -16,-0.7 -19,-2.9 -19,-0.4 2,-0.3 -0.952 26.5 168.1-133.9 142.3 44.0 9.4 19.3 86 86 E F E -MO 65 102C 13 16,-2.4 16,-4.4 -2,-0.4 2,-0.4 -0.909 28.6-128.7-133.0 161.1 45.6 10.4 16.1 87 87 E T E +MO 64 101C 33 -23,-2.1 -23,-2.3 -2,-0.3 2,-0.3 -0.878 41.6 148.9-111.7 144.5 45.6 13.6 14.0 88 88 E D E - 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