==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE(ACID PROTEINASE) 30-MAY-90 5PEP . COMPND 2 MOLECULE: PEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR J.B.COOPER,G.KHAN,G.TAYLOR,I.J.TICKLE,T.L.BLUNDELL . 326 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13740.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 106 32.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 38 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 8.0 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+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 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 1 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 . 2 5 2 6 2 2 1 0 0 1 0 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 2 1 0 0 0 0 0 0 0 0 1 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 A I 0 0 154 0, 0.0 2,-0.2 0, 0.0 167,-0.2 0.000 360.0 360.0 360.0 101.1 -2.8 49.9 96.9 2 2 A G E -A 167 0A 1 165,-1.8 165,-1.2 2,-0.0 2,-0.4 -0.557 360.0-159.4 -85.3 147.9 -5.3 47.3 97.9 3 3 A D E +A 166 0A 87 89,-3.0 163,-0.2 -2,-0.2 161,-0.0 -0.929 11.4 177.4-136.6 112.5 -4.9 43.6 97.0 4 4 A E E -A 165 0A 10 161,-1.9 161,-1.8 -2,-0.4 -2,-0.0 -0.906 18.4-148.2-118.6 99.7 -7.8 41.2 97.0 5 5 A P E -A 164 0A 88 0, 0.0 12,-0.5 0, 0.0 2,-0.4 -0.345 14.1-151.5 -62.5 148.1 -7.0 37.6 95.9 6 6 A L E -AB 163 16A 13 157,-2.5 2,-0.6 10,-0.2 157,-0.6 -0.955 11.0-127.7-127.8 145.7 -9.7 35.6 94.1 7 7 A E E - B 0 15A 111 8,-3.4 8,-1.7 -2,-0.4 2,-0.7 -0.821 19.5-138.2 -94.6 118.8 -10.5 31.9 93.9 8 8 A N E - B 0 14A 20 -2,-0.6 2,-0.8 152,-0.3 6,-0.2 -0.670 19.9-163.2 -76.5 114.9 -10.9 30.6 90.4 9 9 A Y E >> - B 0 13A 96 4,-2.0 3,-2.7 -2,-0.7 4,-2.3 -0.853 67.0 -40.9-110.6 102.2 -13.9 28.2 90.4 10 10 A L T 34 S- 0 0 93 -2,-0.8 -1,-0.2 1,-0.3 4,-0.1 0.821 99.4 -77.1 50.8 40.3 -14.0 25.9 87.5 11 11 A D T 34 S+ 0 0 26 2,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.753 131.1 86.0 45.4 22.5 -13.0 28.8 85.3 12 12 A T T <4 S+ 0 0 45 -3,-2.7 2,-0.4 1,-0.3 -2,-0.2 0.651 86.4 31.7-122.7 -26.4 -16.6 29.7 85.8 13 13 A E E < -B 9 0A 33 -4,-2.3 -4,-2.0 206,-0.1 2,-0.7 -0.947 57.2-166.7-142.3 121.8 -16.8 31.7 89.0 14 14 A Y E +B 8 0A 11 -2,-0.4 17,-0.9 202,-0.3 2,-0.2 -0.864 22.4 164.9-112.2 106.9 -14.2 34.0 90.5 15 15 A F E -BC 7 30A 13 -8,-1.7 -8,-3.4 -2,-0.7 2,-0.3 -0.675 14.9-167.0-116.4 172.5 -14.9 34.9 94.1 16 16 A G E -BC 6 29A 2 13,-2.6 13,-2.9 -10,-0.3 2,-0.3 -0.970 24.4 -97.6-150.9 166.1 -13.0 36.4 97.0 17 17 A T E + C 0 28A 61 -12,-0.5 75,-0.4 -2,-0.3 2,-0.3 -0.635 34.1 169.7-100.5 149.1 -13.2 37.0 100.8 18 18 A I E - C 0 27A 3 9,-1.8 9,-1.9 -2,-0.3 2,-0.4 -0.923 21.7-137.3-140.1 165.9 -14.3 40.0 102.7 19 19 A G E -DC 90 26A 4 71,-1.2 71,-2.6 -2,-0.3 2,-0.4 -0.991 13.4-166.7-131.8 138.6 -15.2 40.8 106.4 20 20 A I E > +DC 89 25A 0 5,-2.0 5,-1.5 -2,-0.4 69,-0.2 -0.982 50.1 3.7-131.2 124.0 -18.1 42.9 107.7 21 21 A G T 5S- 0 0 5 67,-2.2 40,-0.1 -2,-0.4 3,-0.1 -0.471 91.8 -45.8 106.3-178.3 -18.5 44.2 111.2 22 22 A T T 5S+ 0 0 57 1,-0.4 40,-2.4 -2,-0.1 41,-0.2 -0.947 135.5 28.1-142.4 114.6 -16.4 44.2 114.3 23 23 A P T 5S- 0 0 106 0, 0.0 -1,-0.4 0, 0.0 2,-0.2 0.678 119.9-111.7 -59.3 160.1 -15.2 41.6 115.0 24 24 A A T 5 - 0 0 42 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.415 23.4-151.2 -70.1 130.6 -15.3 40.9 111.2 25 25 A Q E < -C 20 0A 38 -5,-1.5 -5,-2.0 -2,-0.2 2,-0.1 -0.915 23.0-127.6-103.5 125.4 -17.6 38.2 109.9 26 26 A D E +C 19 0A 103 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.461 30.3 171.5 -86.2 147.2 -16.3 36.6 106.7 27 27 A F E -C 18 0A 4 -9,-1.9 -9,-1.8 -2,-0.1 2,-0.5 -0.975 29.6-132.4-150.8 135.8 -18.1 36.1 103.4 28 28 A T E +C 17 0A 29 -2,-0.3 91,-1.9 -11,-0.2 90,-1.7 -0.774 36.6 178.2 -90.3 127.5 -17.1 35.0 100.0 29 29 A V E -Ce 16 119A 0 -13,-2.9 -13,-2.6 -2,-0.5 2,-0.4 -0.929 31.2-115.9-128.4 158.7 -18.4 37.4 97.3 30 30 A I E -Ce 15 120A 18 89,-1.6 91,-3.1 -2,-0.3 2,-1.3 -0.768 23.8-133.9 -89.8 127.8 -18.2 37.8 93.6 31 31 A F E - e 0 121A 9 -17,-0.9 2,-0.6 -2,-0.4 91,-0.2 -0.761 33.9-171.6 -90.2 92.5 -16.4 40.9 92.4 32 32 A D E > - e 0 122A 14 89,-1.3 91,-3.3 -2,-1.3 3,-1.0 -0.725 27.9-177.8 -89.6 107.9 -19.0 41.9 89.8 33 33 A T T 3 S+ 0 0 0 -2,-0.6 157,-0.3 1,-0.2 92,-0.1 0.521 88.2 63.6 -86.3 5.0 -18.1 44.8 87.4 34 34 A G T 3 S+ 0 0 12 155,-0.1 2,-0.3 90,-0.1 -1,-0.2 0.313 104.6 48.3-103.3 1.7 -21.7 44.3 86.0 35 35 A S < - 0 0 8 -3,-1.0 89,-2.0 86,-0.1 88,-0.6 -0.860 58.0-160.8-134.9 167.5 -23.3 45.3 89.3 36 36 A S + 0 0 2 92,-0.3 100,-0.2 -2,-0.3 2,-0.2 0.446 62.7 88.8-130.9 -4.2 -22.8 48.2 91.8 37 37 A N - 0 0 9 91,-0.2 85,-2.2 98,-0.1 2,-0.5 -0.585 58.6-148.4 -98.9 157.0 -24.4 46.9 95.0 38 38 A L E +F 121 0A 9 83,-0.2 64,-2.7 62,-0.2 2,-0.3 -0.988 28.6 157.2-124.6 115.4 -22.9 44.9 97.8 39 39 A W E -Fg 120 102A 1 81,-1.5 81,-1.9 -2,-0.5 64,-0.2 -0.997 17.1-172.6-141.3 145.2 -25.1 42.5 99.7 40 40 A V E - g 0 103A 0 62,-1.5 64,-1.5 -2,-0.3 79,-0.2 -0.935 41.4 -87.8-129.3 153.1 -24.4 39.4 101.8 41 41 A P - 0 0 0 0, 0.0 15,-3.1 0, 0.0 2,-0.3 -0.287 49.1-156.3 -58.8 151.9 -26.9 36.9 103.3 42 42 A S B > -n 56 0B 0 13,-0.3 3,-1.3 62,-0.2 15,-0.2 -0.848 29.6-108.9-130.0 167.1 -28.2 38.0 106.7 43 43 A V T 3 S+ 0 0 66 13,-2.0 14,-0.1 -2,-0.3 62,-0.1 0.507 114.0 65.3 -75.3 -1.0 -29.8 36.3 109.7 44 44 A Y T 3 S+ 0 0 119 60,-0.5 2,-0.5 12,-0.3 -1,-0.3 0.178 84.5 95.1-104.9 21.8 -33.2 37.8 108.9 45 45 A a < + 0 0 2 -3,-1.3 61,-0.2 2,-0.1 60,-0.1 -0.977 44.9 176.6-115.8 114.6 -33.3 35.7 105.7 46 46 A S + 0 0 115 59,-0.8 60,-0.1 -2,-0.5 5,-0.1 0.373 39.7 125.9 -99.2 -1.9 -35.2 32.4 105.8 47 47 A S S >> S- 0 0 25 58,-0.3 4,-1.5 1,-0.1 3,-1.0 -0.166 75.1-114.2 -58.3 153.6 -34.7 31.5 102.1 48 48 A L H 3> S+ 0 0 128 1,-0.3 4,-0.7 2,-0.2 -1,-0.1 0.721 116.5 60.0 -64.1 -17.4 -33.1 28.2 101.3 49 49 A A H 34 S+ 0 0 0 58,-0.5 4,-0.3 2,-0.2 -1,-0.3 0.733 104.4 46.7 -82.2 -26.9 -30.2 30.1 99.9 50 50 A a H <4 S+ 0 0 0 -3,-1.0 3,-0.3 2,-0.2 -2,-0.2 0.820 109.0 53.1 -86.2 -28.8 -29.3 31.9 103.2 51 51 A S H < S+ 0 0 85 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.758 109.4 53.2 -69.2 -28.7 -29.5 28.7 105.2 52 52 A D S < S+ 0 0 69 -4,-0.7 -1,-0.2 -5,-0.2 2,-0.2 0.532 115.9 40.3 -77.0 -24.5 -27.1 27.3 102.7 53 53 A H S S- 0 0 24 -3,-0.3 2,-0.1 -4,-0.3 65,-0.0 -0.732 99.4 -70.7-128.2 178.8 -24.6 30.2 103.2 54 54 A N - 0 0 93 -2,-0.2 2,-0.5 -26,-0.1 -2,-0.1 -0.447 45.1-145.2 -67.2 143.8 -23.1 32.4 105.9 55 55 A Q - 0 0 69 -2,-0.1 -13,-0.3 -4,-0.1 2,-0.3 -0.951 10.8-128.6-120.6 121.7 -25.5 35.0 107.5 56 56 A F B -n 42 0B 0 -15,-3.1 -13,-2.0 -2,-0.5 -12,-0.3 -0.544 20.7-160.2 -67.7 127.0 -24.5 38.4 108.6 57 57 A N > - 0 0 36 -2,-0.3 3,-2.0 -15,-0.2 4,-0.2 -0.898 9.8-172.1-108.9 98.1 -25.6 38.9 112.2 58 58 A P G > S+ 0 0 7 0, 0.0 3,-1.8 0, 0.0 6,-0.3 0.752 80.3 73.6 -64.3 -24.5 -25.6 42.7 113.0 59 59 A D G 3 S+ 0 0 125 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.641 98.6 47.9 -62.2 -14.0 -26.3 41.9 116.7 60 60 A D G < S+ 0 0 108 -3,-2.0 2,-0.5 -37,-0.0 -1,-0.3 0.364 93.3 84.6-111.0 2.0 -22.7 40.8 116.9 61 61 A S X - 0 0 10 -3,-1.8 3,-0.9 -4,-0.2 -40,-0.1 -0.922 58.5-161.6-106.6 124.9 -21.0 43.8 115.2 62 62 A S T 3 S+ 0 0 100 -40,-2.4 -1,-0.1 -2,-0.5 -41,-0.0 0.727 91.7 51.8 -77.9 -18.7 -20.3 46.7 117.5 63 63 A T T 3 S+ 0 0 59 -41,-0.2 -1,-0.2 25,-0.1 2,-0.2 0.210 84.2 120.0-102.3 14.1 -19.9 49.1 114.6 64 64 A F < + 0 0 40 -3,-0.9 2,-0.3 -6,-0.3 23,-0.2 -0.513 36.3 179.2 -81.1 149.0 -23.2 48.2 112.9 65 65 A E E -H 86 0A 142 21,-1.6 21,-3.7 -2,-0.2 -2,-0.0 -0.923 15.7-136.3-159.8 126.9 -26.0 50.7 112.3 66 66 A A E -H 85 0A 76 -2,-0.3 2,-0.3 19,-0.3 19,-0.2 -0.081 10.3-160.2 -78.9 167.5 -29.4 50.3 110.6 67 67 A T E - 0 0 34 17,-0.7 -1,-0.0 2,-0.1 17,-0.0 -0.902 29.0-125.6-144.8 168.2 -31.5 52.2 108.1 68 68 A S E S+ 0 0 122 -2,-0.3 2,-0.1 15,-0.1 17,-0.1 0.508 74.9 118.0 -93.9 -12.7 -35.2 52.3 107.2 69 69 A Q E - 0 0 83 15,-0.1 15,-2.0 1,-0.0 2,-0.3 -0.312 50.8-156.6 -65.1 127.6 -34.3 51.6 103.5 70 70 A E E -H 83 0A 138 13,-0.2 2,-0.4 -2,-0.1 13,-0.3 -0.737 11.5-157.9-101.1 155.2 -35.4 48.6 101.7 71 71 A L E -H 82 0A 7 11,-3.7 11,-2.7 -2,-0.3 2,-0.3 -0.988 10.9-176.8-138.0 147.2 -33.4 47.2 98.7 72 72 A S E -H 81 0A 75 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.995 3.5-176.6-144.3 136.6 -34.2 45.0 95.8 73 73 A I E -H 80 0A 16 7,-1.7 7,-1.4 -2,-0.3 2,-0.5 -0.979 12.7-157.1-142.5 138.7 -32.1 43.6 92.9 74 74 A T E -H 79 0A 122 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.950 13.8-176.5-116.0 128.2 -32.6 41.6 89.8 75 75 A Y - 0 0 41 3,-2.9 -40,-0.0 -2,-0.5 -2,-0.0 -0.719 42.5-110.9-111.0 154.6 -29.8 39.6 88.2 76 76 A G S S+ 0 0 77 -2,-0.3 3,-0.1 1,-0.1 -2,-0.0 0.654 120.8 19.3 -64.4 -11.1 -29.9 37.6 85.0 77 77 A T S S+ 0 0 95 1,-0.3 34,-0.2 34,-0.0 2,-0.2 0.689 127.2 33.2-122.7 -52.9 -29.5 34.6 87.3 78 78 A G - 0 0 7 33,-0.1 -3,-2.9 32,-0.1 -1,-0.3 -0.681 56.3-154.7-111.1 167.3 -30.5 35.5 90.9 79 79 A S E -H 74 0A 46 29,-0.6 2,-0.3 -2,-0.2 -5,-0.2 -0.873 16.6-173.8-129.1 155.2 -33.0 37.9 92.6 80 80 A M E -H 73 0A 4 -7,-1.4 -7,-1.7 -2,-0.3 2,-0.3 -0.995 14.9-168.5-157.4 158.8 -32.8 39.4 96.1 81 81 A T E +HI 72 106A 51 25,-2.4 24,-3.2 -2,-0.3 25,-2.4 -0.967 30.3 115.0-150.2 132.2 -34.6 41.5 98.7 82 82 A G E -HI 71 104A 0 -11,-2.7 -11,-3.7 -2,-0.3 2,-0.3 -0.949 49.6 -77.0-170.7-168.2 -33.4 43.1 101.8 83 83 A I E -HI 70 103A 30 20,-2.5 20,-2.6 -2,-0.3 2,-0.3 -0.767 36.5-120.7-111.9 155.7 -32.5 46.0 104.1 84 84 A L E + I 0 102A 2 -15,-2.0 -17,-0.7 -2,-0.3 2,-0.3 -0.776 34.6 161.2-101.8 148.2 -29.6 48.5 104.1 85 85 A G E -HI 66 101A 0 16,-2.2 16,-2.6 -2,-0.3 2,-0.3 -0.981 30.3-119.2-157.4 156.1 -27.2 49.0 106.9 86 86 A Y E +HI 65 100A 85 -21,-3.7 -21,-1.6 -2,-0.3 2,-0.3 -0.778 40.7 135.3-105.1 146.7 -23.7 50.5 107.6 87 87 A D E - I 0 99A 2 12,-1.4 12,-2.2 -2,-0.3 2,-0.6 -0.959 56.7 -77.2-168.5 176.4 -20.6 48.8 108.9 88 88 A T E - 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