==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ACID PROTEINASE) 18-DEC-89 4PEP . COMPND 2 MOLECULE: PEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR N.ANDREEVA,A.A.FEDOROV,A.SIELECKI,M.JAMES . 326 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13678.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 71.8 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 . 105 32.2 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 . 6 1.8 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 . 37 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 8.3 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+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 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 . 4 4 1 6 2 2 0 1 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 1 0 0 1 0 1 1 0 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 A I 0 0 124 0, 0.0 2,-0.4 0, 0.0 167,-0.2 0.000 360.0 360.0 360.0 128.4 15.4 11.9 35.2 2 2 A G E -A 167 0A 0 165,-3.1 165,-1.7 167,-0.0 2,-0.6 -0.813 360.0-154.1-106.5 143.4 11.8 12.6 34.0 3 3 A D E +A 166 0A 85 89,-1.6 163,-0.2 -2,-0.4 89,-0.1 -0.912 13.0 180.0-126.8 107.3 10.2 10.0 31.6 4 4 A E E -A 165 0A 10 161,-3.2 161,-2.2 -2,-0.6 2,-0.2 -0.891 14.7-154.1-110.5 106.5 7.6 11.2 29.3 5 5 A P E -A 164 0A 81 0, 0.0 12,-0.5 0, 0.0 2,-0.4 -0.498 15.6-144.9 -76.5 149.6 6.2 8.4 27.0 6 6 A L E -A 163 0A 12 157,-2.7 157,-0.6 -2,-0.2 156,-0.5 -0.945 8.9-124.1-121.6 142.1 4.7 9.6 23.8 7 7 A E E -F 15 0B 105 8,-3.6 8,-1.2 -2,-0.4 2,-0.7 -0.615 19.9-144.1 -80.2 138.3 1.8 8.5 21.6 8 8 A N E -F 14 0B 15 -2,-0.3 2,-0.7 6,-0.2 6,-0.2 -0.947 15.9-165.2-107.0 104.7 2.8 7.7 18.0 9 9 A Y E >> -F 13 0B 94 4,-3.1 3,-3.3 -2,-0.7 4,-1.9 -0.831 69.3 -40.9 -97.8 111.7 -0.2 8.8 15.9 10 10 A L T 34 S- 0 0 104 -2,-0.7 -1,-0.2 1,-0.3 4,-0.1 0.799 101.3 -73.4 38.0 41.7 0.1 7.3 12.4 11 11 A D T 34 S+ 0 0 39 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.701 127.6 88.5 52.3 17.8 3.9 8.0 12.4 12 12 A T T <4 S+ 0 0 61 -3,-3.3 2,-0.4 1,-0.4 -2,-0.2 0.790 86.6 23.4-110.1 -39.1 2.9 11.6 11.9 13 13 A E E < -F 9 0B 37 -4,-1.9 -4,-3.1 206,-0.1 2,-0.4 -0.974 57.1-163.0-133.3 146.4 2.4 13.2 15.3 14 14 A Y E +F 8 0B 9 -2,-0.4 17,-0.7 202,-0.2 2,-0.3 -1.000 19.8 166.6-130.2 125.2 3.9 12.3 18.7 15 15 A F E -FG 7 30B 11 -8,-1.2 -8,-3.6 -2,-0.4 2,-0.3 -0.981 15.5-160.1-138.1 149.4 2.2 13.7 21.8 16 16 A G E - G 0 29B 3 13,-2.4 13,-2.6 -2,-0.3 2,-0.3 -0.761 26.0-101.4-127.8 169.1 2.4 13.0 25.6 17 17 A T E + G 0 28B 78 -12,-0.5 75,-0.5 -2,-0.3 2,-0.3 -0.801 34.8 177.2 -96.8 140.0 0.2 13.7 28.6 18 18 A I E - G 0 27B 4 9,-2.3 9,-2.2 -2,-0.3 2,-0.4 -0.888 19.6-138.3-136.0 161.8 0.8 16.5 31.1 19 19 A G E -HG 90 26B 3 71,-1.9 71,-2.9 -2,-0.3 2,-0.4 -0.977 14.9-168.7-120.2 143.6 -1.2 17.7 34.1 20 20 A I E > +HG 89 25B 0 5,-2.2 5,-2.1 -2,-0.4 69,-0.2 -0.999 49.7 6.1-133.6 133.6 -1.6 21.4 35.0 21 21 A G T 5S- 0 0 6 67,-2.8 3,-0.2 -2,-0.4 40,-0.1 -0.336 92.8 -46.6 95.9-179.8 -3.0 22.7 38.3 22 22 A T T 5S+ 0 0 60 1,-0.4 40,-1.7 2,-0.1 41,-0.2 -0.946 134.7 24.0-137.1 109.5 -4.0 21.2 41.6 23 23 A P T 5S- 0 0 101 0, 0.0 -1,-0.4 0, 0.0 -3,-0.1 0.693 120.6-106.1 -73.3 156.9 -5.7 18.8 41.3 24 24 A A T 5 - 0 0 47 -2,-0.2 2,-0.4 -3,-0.2 -3,-0.2 -0.236 23.1-152.0 -63.7 138.9 -4.2 18.2 37.9 25 25 A Q E < -G 20 0B 30 -5,-2.1 -5,-2.2 29,-0.0 2,-0.3 -0.899 27.8-128.2-102.3 125.8 -6.2 18.9 34.7 26 26 A D E +G 19 0B 106 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.768 32.7 168.7 -93.1 138.1 -4.9 16.6 32.0 27 27 A F E -G 18 0B 4 -9,-2.2 -9,-2.3 -2,-0.3 2,-0.4 -0.935 28.6-133.9-139.9 157.7 -3.9 17.7 28.5 28 28 A T E +G 17 0B 28 -2,-0.3 91,-2.0 -11,-0.2 90,-1.8 -0.927 31.2 177.8-111.5 141.3 -2.0 16.1 25.5 29 29 A V E -Gi 16 119B 0 -13,-2.6 -13,-2.4 -2,-0.4 2,-0.4 -0.984 31.7-117.1-142.8 148.5 0.7 18.2 24.0 30 30 A I E -Gi 15 120B 11 89,-1.7 91,-2.7 -2,-0.4 2,-1.1 -0.678 26.3-132.3 -81.7 139.2 3.1 17.8 21.2 31 31 A F E - i 0 121B 7 -17,-0.7 2,-0.6 -2,-0.4 91,-0.2 -0.786 34.3-171.7 -95.5 86.5 6.8 17.9 22.4 32 32 A D E > - i 0 122B 15 89,-1.7 91,-2.7 -2,-1.1 3,-1.3 -0.797 31.5-173.6 -95.8 110.5 8.3 20.3 19.8 33 33 A T T 3 S+ 0 0 1 -2,-0.6 157,-0.6 1,-0.2 181,-0.2 0.374 88.0 69.3 -78.5 9.7 12.0 21.1 19.5 34 34 A G T 3 S+ 0 0 15 155,-0.1 2,-0.3 90,-0.1 -1,-0.2 0.282 103.5 33.7-109.7 1.5 10.8 23.7 16.9 35 35 A S < - 0 0 7 -3,-1.3 89,-2.3 86,-0.2 88,-1.0 -0.912 59.1-150.9-150.8 172.2 9.2 26.0 19.4 36 36 A S + 0 0 0 92,-0.4 100,-0.3 -2,-0.3 2,-0.2 0.445 61.7 93.0-130.2 -5.3 9.7 27.2 22.9 37 37 A N - 0 0 5 91,-0.2 85,-1.9 98,-0.1 2,-0.4 -0.571 57.1-145.5 -92.4 155.0 6.3 28.1 24.4 38 38 A L E +J 121 0B 8 83,-0.2 64,-2.1 -2,-0.2 2,-0.3 -0.974 32.3 158.3-109.2 129.6 3.9 25.8 26.4 39 39 A W E -Jk 120 102B 3 81,-2.0 81,-1.6 -2,-0.4 64,-0.2 -0.945 17.8-174.9-155.3 149.0 0.2 26.5 25.9 40 40 A V E - k 0 103B 0 62,-1.7 64,-2.7 -2,-0.3 79,-0.1 -0.915 38.7 -88.5-139.2 159.7 -3.2 24.7 26.2 41 41 A P - 0 0 0 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.298 48.1-163.1 -65.1 156.3 -6.9 25.4 25.4 42 42 A S B > -n 56 0C 0 62,-0.4 3,-2.5 13,-0.3 15,-0.2 -0.905 37.2-102.4-141.5 162.8 -8.8 27.3 28.1 43 43 A V T 3 S+ 0 0 68 13,-1.9 14,-0.1 -2,-0.3 62,-0.1 0.674 117.3 68.0 -58.4 -20.1 -12.4 28.1 29.1 44 44 A Y T 3 S+ 0 0 121 60,-0.3 2,-0.6 12,-0.3 -1,-0.3 0.526 81.6 94.4 -81.6 -9.1 -11.7 31.5 27.6 45 45 A a < + 0 0 7 -3,-2.5 61,-0.2 59,-0.2 60,-0.1 -0.793 41.9 173.7 -94.4 124.7 -11.5 30.1 24.1 46 46 A S + 0 0 124 59,-0.9 -1,-0.1 -2,-0.6 60,-0.1 0.533 42.5 120.5 -98.3 -13.0 -14.6 30.1 22.0 47 47 A S S > S- 0 0 27 58,-0.5 3,-0.7 1,-0.1 4,-0.5 0.014 75.2-112.8 -51.4 156.7 -12.9 28.8 18.8 48 48 A L G > S+ 0 0 119 1,-0.2 3,-1.5 2,-0.2 4,-0.3 0.882 115.5 57.4 -62.7 -41.3 -14.0 25.6 17.1 49 49 A A G > S+ 0 0 0 58,-0.6 3,-0.9 60,-0.3 -1,-0.2 0.776 104.6 56.1 -58.5 -26.5 -10.7 23.7 17.9 50 50 A a G X S+ 0 0 1 -3,-0.7 3,-0.5 1,-0.2 -1,-0.3 0.585 96.4 63.7 -80.7 -14.4 -11.4 24.5 21.6 51 51 A S G < S+ 0 0 79 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.478 108.9 38.5 -87.6 -6.2 -14.8 22.9 21.5 52 52 A D G < S+ 0 0 67 -3,-0.9 2,-0.3 -4,-0.3 -1,-0.2 -0.087 109.9 68.7-133.3 30.6 -13.4 19.4 20.8 53 53 A H S < S- 0 0 25 -3,-0.5 2,-0.2 65,-0.0 65,-0.1 -0.960 93.2 -88.2-144.7 154.3 -10.3 19.6 23.0 54 54 A N - 0 0 91 -2,-0.3 2,-0.4 -26,-0.1 -26,-0.1 -0.508 42.7-147.7 -66.4 133.7 -9.9 19.6 26.8 55 55 A Q - 0 0 76 -2,-0.2 -13,-0.3 -15,-0.1 2,-0.3 -0.924 10.0-127.1-111.4 131.0 -10.0 23.2 28.2 56 56 A F B -n 42 0C 0 -15,-2.7 -13,-1.9 -2,-0.4 -12,-0.3 -0.615 19.2-160.4 -72.0 128.9 -8.0 24.4 31.3 57 57 A N > - 0 0 40 -2,-0.3 3,-1.7 -15,-0.2 4,-0.1 -0.968 3.9-164.6-116.2 101.3 -10.3 26.0 33.9 58 58 A P G > S+ 0 0 11 0, 0.0 3,-0.9 0, 0.0 6,-0.2 0.658 84.7 70.3 -62.5 -18.6 -8.1 28.2 36.2 59 59 A D G 3 S+ 0 0 135 1,-0.2 -3,-0.0 3,-0.0 0, 0.0 0.652 93.4 57.6 -72.4 -19.3 -11.0 28.4 38.7 60 60 A D G < S+ 0 0 92 -3,-1.7 2,-0.4 -37,-0.0 -1,-0.2 0.405 91.7 85.6 -91.6 -4.1 -10.5 24.7 39.5 61 61 A S < - 0 0 19 -3,-0.9 3,-0.1 -4,-0.1 -40,-0.1 -0.868 54.3-165.3-110.2 135.0 -6.9 25.1 40.5 62 62 A S S S+ 0 0 98 -40,-1.7 -1,-0.1 -2,-0.4 -3,-0.0 0.561 94.3 47.9 -91.5 -16.7 -5.6 26.0 44.0 63 63 A T S S+ 0 0 50 -41,-0.2 2,-0.3 25,-0.1 -1,-0.2 0.336 82.1 118.8-109.5 7.0 -2.1 26.8 42.6 64 64 A F - 0 0 46 -6,-0.2 2,-0.4 -42,-0.2 23,-0.2 -0.553 39.6-172.9 -74.4 136.6 -3.0 28.9 39.6 65 65 A E E -L 86 0B 111 21,-2.6 21,-2.3 -2,-0.3 2,-0.1 -0.986 14.1-141.6-131.3 118.2 -1.8 32.5 39.6 66 66 A A E -L 85 0B 79 -2,-0.4 2,-0.3 19,-0.2 19,-0.2 -0.321 14.4-169.6 -76.6 164.1 -2.9 35.0 36.8 67 67 A T E - 0 0 35 17,-0.9 17,-0.0 2,-0.2 19,-0.0 -0.870 29.7-129.3-141.4 169.1 -0.9 37.6 35.0 68 68 A X E + 0 0 216 -2,-0.3 2,-0.4 15,-0.1 17,-0.1 0.185 69.2 121.0-103.3 12.2 -1.8 40.5 32.7 69 69 A Q E - 0 0 79 15,-0.2 15,-2.3 1,-0.0 2,-0.2 -0.658 53.9-145.7 -81.3 131.9 0.8 39.4 30.0 70 70 A E E -L 83 0B 139 -2,-0.4 2,-0.4 13,-0.2 13,-0.2 -0.530 6.9-147.9 -94.1 157.8 -0.8 38.6 26.6 71 71 A L E +L 82 0B 2 11,-2.8 11,-2.3 -2,-0.2 2,-0.3 -0.998 19.2 170.5-134.7 137.2 0.5 35.9 24.3 72 72 A S E +L 81 0B 71 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.973 8.7 171.4-146.0 122.7 0.4 35.9 20.5 73 73 A I E -L 80 0B 27 7,-2.3 7,-2.0 -2,-0.3 2,-0.5 -1.000 15.4-160.8-140.2 138.7 2.3 33.2 18.5 74 74 A T E -L 79 0B 108 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.976 13.0-175.0-121.5 128.2 2.3 32.4 14.8 75 75 A Y E > -L 78 0B 48 3,-4.7 3,-0.9 -2,-0.5 -40,-0.0 -0.623 46.0 -97.1-113.0 176.8 3.5 29.0 13.5 76 76 A G T 3 S+ 0 0 88 1,-0.2 3,-0.1 -2,-0.2 -1,-0.0 0.653 127.3 46.6 -67.9 -13.5 3.9 27.6 10.0 77 77 A T T 3 S- 0 0 91 1,-0.4 2,-0.3 32,-0.0 -1,-0.2 0.524 125.7 -68.4-107.0 -9.5 0.5 26.1 10.6 78 78 A G E < -L 75 0B 32 -3,-0.9 -3,-4.7 33,-0.1 -1,-0.4 -0.949 55.3 -75.3 150.6-165.4 -1.5 29.0 12.0 79 79 A S E -L 74 0B 43 29,-0.3 2,-0.3 -2,-0.3 -5,-0.2 -0.749 22.3-163.0-123.8 170.0 -1.8 31.2 15.0 80 80 A M E -L 73 0B 1 -7,-2.0 -7,-2.3 -2,-0.2 2,-0.3 -0.962 3.6-163.2-156.2 150.7 -3.0 31.4 18.6 81 81 A T E +LM 72 106B 49 25,-2.1 24,-3.1 -2,-0.3 25,-1.9 -0.930 29.9 117.7-133.1 151.2 -3.8 34.1 21.1 82 82 A G E -LM 71 104B 1 -11,-2.3 -11,-2.8 -2,-0.3 2,-0.3 -0.958 50.8 -80.6 179.2-163.2 -4.1 33.9 24.9 83 83 A I E -LM 70 103B 39 20,-2.1 20,-2.8 -2,-0.3 2,-0.3 -0.862 35.0-114.0-124.5 162.1 -2.8 35.0 28.3 84 84 A L E + M 0 102B 3 -15,-2.3 -17,-0.9 -2,-0.3 2,-0.3 -0.658 36.2 168.3 -93.8 151.3 0.0 33.8 30.5 85 85 A G E -LM 66 101B 0 16,-2.1 16,-2.2 -2,-0.3 2,-0.4 -0.901 27.5-128.7-151.0 168.0 -0.6 32.2 33.9 86 86 A Y E +LM 65 100B 84 -21,-2.3 -21,-2.6 -2,-0.3 2,-0.3 -0.925 40.7 137.6-122.8 143.5 1.6 30.3 36.4 87 87 A D E - 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