==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 31-MAY-00 1F34 . COMPND 2 MOLECULE: PEPSIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR K.K.NG,J.F.PETERSEN,M.M.CHERNEY,C.GAREN,M.N.JAMES . 464 3 6 5 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19553.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 335 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 30.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 52 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.3 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 1 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 3 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 6 6 9 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 . 1 1 2 0 2 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 0 194 0, 0.0 3,-0.1 0, 0.0 92,-0.1 0.000 360.0 360.0 360.0 164.9 -5.4 31.4 45.0 2 2 A G + 0 0 19 1,-0.3 165,-2.5 164,-0.1 2,-0.3 0.718 360.0 134.6 81.3 22.1 -2.2 33.4 44.8 3 3 A D E -A 166 0A 64 163,-0.2 -1,-0.3 165,-0.1 163,-0.2 -0.731 51.3-146.4-106.7 155.4 -0.3 30.1 45.3 4 4 A E E -A 165 0A 9 161,-2.7 161,-1.9 -2,-0.3 14,-0.0 -0.948 19.7-139.6-123.2 106.1 2.7 28.7 43.4 5 5 A P E -A 164 0A 85 0, 0.0 12,-0.5 0, 0.0 2,-0.4 -0.395 19.3-154.0 -63.0 143.3 2.6 24.9 43.1 6 6 A L - 0 0 13 157,-2.5 157,-0.4 10,-0.2 10,-0.2 -0.976 6.8-135.4-125.2 139.3 6.0 23.3 43.6 7 7 A E E -F 15 0B 107 8,-3.2 8,-1.1 -2,-0.4 2,-0.6 -0.584 15.2-136.8 -88.0 153.8 7.3 20.1 42.2 8 8 A N E -F 14 0B 14 151,-0.2 2,-1.0 -2,-0.2 6,-0.2 -0.931 15.0-167.7-115.3 105.7 9.2 17.7 44.5 9 9 A Y E >> S-F 13 0B 98 4,-2.5 3,-2.0 -2,-0.6 4,-1.0 -0.797 74.8 -40.3 -98.4 100.3 12.3 16.2 42.9 10 10 A L T 34 S- 0 0 94 -2,-1.0 -1,-0.2 1,-0.3 148,-0.1 0.842 100.2 -74.8 53.2 40.1 13.5 13.3 45.1 11 11 A D T 34 S+ 0 0 33 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.717 125.4 93.5 45.8 24.9 12.7 15.3 48.3 12 12 A T T <4 S+ 0 0 58 -3,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.647 84.1 25.2-115.6 -25.8 15.9 17.2 47.4 13 13 A E E < -F 9 0B 22 -4,-1.0 -4,-2.5 206,-0.1 2,-0.5 -0.998 56.4-162.2-145.7 138.5 14.7 20.2 45.4 14 14 A Y E +F 8 0B 10 -2,-0.3 17,-1.0 202,-0.2 2,-0.3 -0.971 22.0 162.6-125.0 120.2 11.4 22.2 45.2 15 15 A F E -FG 7 30B 5 -8,-1.1 -8,-3.2 -2,-0.5 2,-0.2 -0.958 16.5-164.9-137.4 153.8 10.7 24.4 42.3 16 16 A G E - G 0 29B 3 13,-1.9 13,-2.2 -2,-0.3 2,-0.3 -0.769 28.9 -95.1-128.4 175.8 7.7 26.1 40.7 17 17 A T E + G 0 28B 78 -12,-0.5 75,-0.4 -2,-0.2 2,-0.3 -0.721 35.2 175.1-101.0 143.6 7.0 27.7 37.4 18 18 A I E - G 0 27B 2 9,-2.5 9,-2.1 -2,-0.3 2,-0.4 -0.943 20.3-137.6-137.8 159.9 7.2 31.4 36.4 19 19 A G E -HG 90 26B 2 71,-1.4 71,-2.6 -2,-0.3 2,-0.4 -0.929 16.1-166.5-118.7 144.4 6.7 33.3 33.2 20 20 A I E > +HG 89 25B 0 5,-2.3 5,-2.3 -2,-0.4 69,-0.2 -0.999 47.7 5.1-136.1 135.5 8.9 36.2 32.1 21 21 A G T 5S- 0 0 7 67,-1.8 40,-0.1 -2,-0.4 69,-0.1 -0.087 95.3 -44.5 86.1 172.7 8.4 38.7 29.3 22 22 A T T 5S+ 0 0 60 2,-0.1 40,-2.0 1,-0.0 41,-0.3 -0.976 136.2 23.5-123.2 112.3 5.5 39.4 27.0 23 23 A P T 5S- 0 0 103 0, 0.0 2,-0.1 0, 0.0 40,-0.1 0.700 119.9-100.9 -74.3 173.8 4.4 36.9 26.0 24 24 A A T 5 - 0 0 53 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.324 25.9-159.9 -70.0 135.4 5.7 34.7 28.8 25 25 A Q E < -G 20 0B 33 -5,-2.3 -5,-2.3 -2,-0.1 2,-0.3 -0.951 28.2-134.8-106.1 128.1 8.9 32.6 28.5 26 26 A D E +G 19 0B 92 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.640 28.9 170.1 -93.6 150.5 8.6 30.0 31.2 27 27 A F E -G 18 0B 3 -9,-2.1 -9,-2.5 -2,-0.3 2,-0.5 -0.976 29.6-129.0-148.5 152.3 11.3 28.8 33.6 28 28 A T E +G 17 0B 30 -2,-0.3 90,-2.3 -11,-0.2 91,-2.2 -0.903 34.0 179.4-104.1 132.8 11.4 26.6 36.7 29 29 A V E -Gi 16 119B 0 -13,-2.2 -13,-1.9 -2,-0.5 91,-0.3 -0.994 32.8-112.6-137.7 144.8 13.1 28.2 39.7 30 30 A I E -Gi 15 120B 19 89,-1.9 91,-2.6 -2,-0.4 2,-1.4 -0.552 27.0-133.0 -70.6 134.2 13.8 27.2 43.2 31 31 A F E - i 0 121B 7 -17,-1.0 2,-0.7 -2,-0.2 91,-0.2 -0.780 36.7-170.8 -92.6 91.3 11.8 29.3 45.6 32 32 A D E > - i 0 122B 7 -2,-1.4 91,-3.0 89,-1.1 3,-1.4 -0.796 29.4-178.8 -95.0 102.2 14.8 29.9 47.8 33 33 A T T 3 S+ 0 0 0 -2,-0.7 157,-0.6 1,-0.3 181,-0.2 0.376 80.9 75.4 -78.4 5.8 14.2 31.7 51.2 34 34 A G T 3 S+ 0 0 0 155,-0.1 295,-2.3 90,-0.1 2,-0.3 0.442 104.3 24.3 -95.2 -1.6 18.0 31.4 51.6 35 35 A S < - 0 0 0 -3,-1.4 89,-3.8 293,-0.2 88,-0.5 -0.921 63.4-136.8-151.4 177.5 18.6 34.2 49.2 36 36 A S + 0 0 0 92,-0.5 100,-0.3 -2,-0.3 2,-0.2 0.511 63.9 92.7-124.9 -2.1 17.1 37.3 47.6 37 37 A N - 0 0 7 91,-0.2 85,-3.1 98,-0.1 2,-0.5 -0.605 55.0-144.3 -98.2 157.0 17.8 37.5 43.9 38 38 A L E +J 121 0B 6 83,-0.3 64,-2.5 -2,-0.2 2,-0.3 -0.969 32.8 155.2-114.6 128.1 15.8 36.3 40.9 39 39 A W E -Jk 120 102B 9 81,-2.2 81,-1.9 -2,-0.5 64,-0.2 -0.991 16.8-178.1-153.0 150.8 17.8 35.0 37.9 40 40 A V E - k 0 103B 0 62,-2.3 64,-2.4 -2,-0.3 79,-0.2 -0.970 40.1 -84.6-144.8 156.6 17.4 32.6 34.9 41 41 A P E - k 0 104B 0 0, 0.0 15,-2.9 0, 0.0 2,-0.3 -0.256 47.8-164.6 -60.1 153.7 19.6 31.3 32.1 42 42 A S B > -s 56 0C 0 62,-0.6 3,-2.2 13,-0.3 15,-0.2 -0.872 38.8-102.8-136.3 167.4 19.8 33.6 29.0 43 43 A V T 3 S+ 0 0 62 13,-1.8 14,-0.1 1,-0.3 62,-0.1 0.605 120.6 65.1 -66.0 -8.7 20.9 33.4 25.4 44 44 A Y T 3 S+ 0 0 131 12,-0.3 -1,-0.3 60,-0.3 2,-0.2 0.500 81.0 106.8 -89.3 -5.8 23.9 35.2 26.6 45 45 A a < - 0 0 16 -3,-2.2 61,-0.2 1,-0.1 60,-0.1 -0.530 42.6-178.8 -81.1 140.8 25.0 32.3 28.8 46 46 A S + 0 0 102 59,-2.6 60,-0.2 -2,-0.2 -1,-0.1 0.349 43.7 111.6-117.3 2.9 28.0 30.1 27.8 47 47 A S S > S- 0 0 18 58,-0.3 3,-1.3 1,-0.1 4,-0.5 -0.409 75.7-112.7 -81.4 158.9 28.1 27.5 30.6 48 48 A L G > S+ 0 0 84 1,-0.3 3,-2.7 2,-0.2 4,-0.5 0.916 114.3 57.8 -50.5 -55.4 27.3 23.8 30.2 49 49 A A G > S+ 0 0 0 58,-0.4 3,-0.6 60,-0.3 -1,-0.3 0.718 100.8 60.4 -51.7 -23.3 24.1 23.9 32.3 50 50 A a G X S+ 0 0 2 -3,-1.3 3,-0.8 1,-0.2 -1,-0.3 0.653 89.2 69.1 -82.3 -15.4 22.8 26.5 29.9 51 51 A S G < S+ 0 0 89 -3,-2.7 -1,-0.2 -4,-0.5 -2,-0.2 0.689 110.5 33.9 -76.0 -17.0 23.0 24.1 26.9 52 52 A D G < S+ 0 0 66 -3,-0.6 2,-0.3 -4,-0.5 -1,-0.2 -0.025 107.0 71.9-130.5 34.7 20.2 22.1 28.4 53 53 A H S < S- 0 0 31 -3,-0.8 2,-0.1 65,-0.0 65,-0.1 -0.935 90.0 -76.8-140.1 165.0 17.8 24.6 30.2 54 54 A N - 0 0 87 -2,-0.3 2,-0.4 -26,-0.1 -2,-0.1 -0.417 47.2-156.6 -64.7 137.2 15.3 27.2 29.3 55 55 A Q - 0 0 76 -2,-0.1 -13,-0.3 -15,-0.1 2,-0.3 -0.974 12.3-127.4-122.0 129.4 17.0 30.5 28.2 56 56 A F B -s 42 0C 0 -15,-2.9 -13,-1.8 -2,-0.4 -12,-0.3 -0.543 17.1-160.6 -75.2 129.9 15.5 33.9 28.3 57 57 A N > - 0 0 41 -2,-0.3 3,-2.3 -15,-0.2 -1,-0.0 -0.901 5.6-163.6-114.7 104.7 15.6 35.9 25.0 58 58 A P G > S+ 0 0 12 0, 0.0 3,-1.7 0, 0.0 6,-0.3 0.838 87.8 64.1 -54.3 -33.9 15.1 39.6 25.6 59 59 A D G 3 S+ 0 0 135 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.600 94.2 61.3 -68.6 -9.4 14.4 40.2 21.9 60 60 A D G < S+ 0 0 100 -3,-2.3 2,-0.5 1,-0.1 -1,-0.3 0.215 93.0 82.3 -98.3 15.9 11.3 38.0 22.3 61 61 A S X - 0 0 13 -3,-1.7 3,-0.7 1,-0.1 -1,-0.1 -0.942 56.9-164.7-130.5 118.4 9.8 40.4 24.8 62 62 A S T 3 S+ 0 0 105 -40,-2.0 -1,-0.1 -2,-0.5 -3,-0.0 0.576 95.4 46.0 -70.8 -8.3 7.9 43.6 24.0 63 63 A T T 3 S+ 0 0 49 -41,-0.3 -1,-0.2 -40,-0.1 35,-0.1 0.526 81.0 118.7-112.6 -6.9 8.3 44.6 27.7 64 64 A F < - 0 0 40 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.211 41.6-163.9 -62.6 150.8 12.0 43.9 28.5 65 65 A E E -L 86 0B 17 21,-1.8 21,-2.7 316,-0.1 316,-0.1 -0.966 10.3-147.6-137.9 117.1 14.3 46.7 29.5 66 66 A A E -L 85 0B 63 -2,-0.4 316,-0.4 19,-0.2 2,-0.3 -0.300 15.3-179.6 -81.2 167.2 18.1 46.2 29.5 67 67 A T E - 0 0 27 17,-0.7 316,-0.1 2,-0.1 -2,-0.0 -0.886 31.4-131.4-152.0 166.7 20.8 47.7 31.7 68 68 A X E + 0 0 129 -2,-0.3 2,-0.5 269,-0.1 267,-0.1 0.207 64.8 127.2-111.3 14.2 24.5 47.1 31.5 69 69 A Q E - 0 0 7 15,-0.2 15,-2.7 268,-0.2 2,-0.3 -0.591 42.2-166.7 -72.5 116.1 24.8 46.4 35.2 70 70 A E E -L 83 0B 91 266,-0.6 265,-1.8 -2,-0.5 2,-0.3 -0.721 6.5-176.1-104.2 156.8 26.6 43.1 35.7 71 71 A L E -LM 82 334B 8 11,-2.3 11,-2.3 -2,-0.3 2,-0.4 -0.982 18.4-150.5-148.6 159.8 26.7 41.0 38.9 72 72 A S E -LM 81 333B 34 261,-2.6 261,-2.1 -2,-0.3 2,-0.4 -0.999 16.6-168.9-133.6 129.2 28.3 37.9 40.2 73 73 A I E -LM 80 332B 2 7,-2.5 7,-2.1 -2,-0.4 2,-0.5 -0.955 3.8-163.6-121.2 136.7 26.6 35.9 42.9 74 74 A T E -LM 79 331B 1 257,-3.0 256,-2.3 -2,-0.4 257,-1.7 -0.983 8.7-175.1-126.9 132.2 28.0 33.1 45.0 75 75 A Y E - M 0 329B 15 3,-4.8 254,-0.2 -2,-0.5 -40,-0.0 -0.511 45.0 -92.0-108.9 179.3 26.0 30.6 47.0 76 76 A G S S+ 0 0 0 252,-1.5 253,-0.1 1,-0.2 3,-0.1 0.825 126.7 27.0 -63.8 -29.8 26.9 27.8 49.4 77 77 A T S S- 0 0 81 1,-0.2 2,-0.3 251,-0.2 -1,-0.2 0.495 130.6 -18.5-112.1 -7.0 26.8 25.3 46.5 78 78 A G - 0 0 13 368,-0.1 -3,-4.8 33,-0.1 2,-0.3 -0.988 52.6-124.9-177.3-177.5 27.6 27.4 43.5 79 79 A S E -L 74 0B 7 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.853 14.6-167.6-140.1 173.5 27.9 30.8 41.8 80 80 A M E -L 73 0B 0 -7,-2.1 -7,-2.5 -2,-0.3 2,-0.3 -0.977 9.5-147.0-159.8 160.3 26.7 32.6 38.7 81 81 A T E +LN 72 106B 37 25,-2.1 24,-3.5 -2,-0.3 25,-1.5 -0.963 31.1 137.2-131.4 150.6 27.3 35.7 36.6 82 82 A G E -LN 71 104B 0 -11,-2.3 -11,-2.3 -2,-0.3 2,-0.4 -0.969 45.3 -96.5-170.2-173.1 24.9 37.8 34.7 83 83 A I E -LN 70 103B 34 20,-2.0 20,-2.9 -2,-0.3 -13,-0.2 -0.961 38.0-122.6-123.5 138.3 23.4 41.1 33.5 84 84 A L E + N 0 102B 4 -15,-2.7 -17,-0.7 -2,-0.4 2,-0.3 -0.514 36.8 161.5 -83.5 152.3 20.4 42.8 35.2 85 85 A G E -LN 66 101B 0 16,-1.9 16,-2.3 -2,-0.2 2,-0.4 -0.946 30.5-115.0-157.5 170.7 17.2 43.6 33.2 86 86 A Y E +LN 65 100B 30 -21,-2.7 -21,-1.8 -2,-0.3 2,-0.3 -0.942 40.5 134.1-122.2 139.6 13.6 44.4 33.8 87 87 A D E - 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