==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-FEB-12 4DOQ . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR K.FUKUSHIMA,M.TAKIMOTO-KAMIMURA . 754 8 26 17 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30669.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 466 61.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 237 31.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 63 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 0 0 0 3 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 13 6 6 17 8 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 3 0 1 2 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 16 A I 0 0 1 0, 0.0 2,-0.4 0, 0.0 170,-0.2 0.000 360.0 360.0 360.0 119.4 19.0 17.3 50.6 2 17 A V B +A 170 0A 21 168,-3.2 168,-2.0 1,-0.2 123,-0.1 -0.897 360.0 9.2-102.5 133.3 22.1 19.3 49.7 3 18 A G S S+ 0 0 46 121,-0.5 -1,-0.2 -2,-0.4 166,-0.1 0.622 102.3 116.7 74.8 15.5 21.5 23.1 49.1 4 19 A G - 0 0 27 -3,-0.2 2,-0.3 166,-0.1 133,-0.2 -0.108 61.0-113.4 -97.1-160.1 17.9 23.0 50.3 5 20 A Y E -B 136 0B 115 131,-2.4 131,-2.5 -3,-0.1 2,-0.3 -0.908 35.0 -90.8-134.5 160.6 16.2 24.8 53.2 6 21 A T E -B 135 0B 69 -2,-0.3 129,-0.3 129,-0.2 128,-0.1 -0.584 49.3-121.3 -72.8 128.8 14.6 23.4 56.4 7 22 A a - 0 0 3 127,-3.2 2,-0.1 -2,-0.3 3,-0.1 -0.377 29.2 -97.1 -66.7 152.9 10.9 22.8 55.7 8 23 A A > - 0 0 66 1,-0.1 3,-2.3 2,-0.1 4,-0.3 -0.483 63.1 -80.7 -60.2 139.2 8.3 24.6 57.7 9 24 A A T 3 S- 0 0 57 1,-0.3 -1,-0.1 2,-0.1 44,-0.1 -0.218 110.6 -8.4 -49.3 123.1 7.2 22.1 60.5 10 25 A N T 3 S+ 0 0 18 42,-0.3 -1,-0.3 1,-0.1 43,-0.1 0.584 90.9 129.8 63.1 14.2 4.8 19.6 59.0 11 26 A S S < S+ 0 0 58 -3,-2.3 -2,-0.1 1,-0.2 -1,-0.1 0.625 71.4 54.8 -73.3 -12.5 4.4 21.5 55.7 12 27 A I > + 0 0 10 -4,-0.3 3,-2.2 1,-0.1 -1,-0.2 -0.628 68.5 168.9-117.3 68.7 5.0 18.2 53.8 13 28 A P T 3 S+ 0 0 28 0, 0.0 88,-1.0 0, 0.0 38,-0.2 0.601 71.5 57.1 -63.7 -15.0 2.3 16.1 55.4 14 29 A Y T 3 S+ 0 0 24 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.502 82.8 108.0 -90.1 -9.5 2.6 13.2 52.9 15 30 A Q E < -K 28 0C 4 -3,-2.2 36,-0.5 13,-0.2 37,-0.4 -0.583 50.0-174.8 -75.2 123.3 6.3 12.8 53.7 16 31 A V E -KL 27 50C 0 11,-2.5 11,-0.9 -2,-0.4 2,-0.4 -0.763 20.6-135.9-110.4 162.6 7.2 9.6 55.8 17 32 A S E -KL 26 49C 1 32,-2.0 32,-2.9 -2,-0.3 2,-0.5 -0.965 13.6-145.0-110.0 132.0 10.3 8.2 57.4 18 33 A L E -KL 25 48C 0 7,-3.3 6,-2.6 -2,-0.4 7,-1.1 -0.914 28.2-178.5 -95.8 125.2 11.1 4.5 57.0 19 34 A N E +KL 23 47C 14 28,-2.1 28,-2.8 -2,-0.5 4,-0.2 -0.970 31.6 163.1-130.9 133.3 12.7 3.3 60.2 20 37 A S S S- 0 0 60 2,-1.7 3,-0.1 -2,-0.4 -1,-0.1 -0.082 100.3 -31.2-136.6 45.0 14.1 -0.0 61.4 21 38 A G S S+ 0 0 74 26,-0.1 2,-0.3 0, 0.0 -2,-0.1 -0.291 142.1 11.8 126.9 -45.9 16.1 1.2 64.4 22 39 A S S S- 0 0 78 -4,-0.0 -2,-1.7 0, 0.0 2,-0.0 -0.951 99.9 -72.6-141.7 176.6 16.8 4.5 62.7 23 40 A H E +K 19 0C 6 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.373 53.1 156.8 -55.8 133.3 15.6 6.5 59.7 24 41 A F E + 0 0 16 -6,-2.6 214,-0.4 1,-0.5 2,-0.3 0.502 58.6 10.8-133.2 -19.4 16.9 4.9 56.5 25 42 A b E -K 18 0C 0 -7,-1.1 -7,-3.3 150,-0.1 -1,-0.5 -0.977 63.6-122.0-153.7 157.8 14.6 6.0 53.7 26 43 A G E -K 17 0C 1 150,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.422 26.5-176.0 -89.8 178.6 11.7 8.4 52.8 27 44 A G E -K 16 0C 0 -11,-0.9 -11,-2.5 -2,-0.2 2,-0.4 -0.951 21.4-122.8-168.4 164.0 8.3 7.4 51.5 28 45 A S E -KM 15 36C 0 8,-2.3 8,-3.0 -2,-0.3 2,-0.6 -0.989 17.4-135.1-125.7 124.4 5.1 9.1 50.3 29 46 A L E + M 0 35C 0 -15,-2.5 74,-1.9 -2,-0.4 6,-0.2 -0.713 30.4 167.8 -79.2 118.8 1.7 8.6 51.9 30 47 A I E + 0 0 23 4,-2.3 2,-0.3 -2,-0.6 -1,-0.2 0.607 67.0 2.0-109.0 -22.4 -0.8 8.1 48.9 31 48 A N E > S- M 0 34C 55 3,-1.3 3,-1.4 70,-0.1 -1,-0.4 -0.927 90.8 -84.8-151.5 175.5 -3.8 6.8 50.8 32 49 A S T 3 S+ 0 0 44 1,-0.3 62,-2.8 -2,-0.3 60,-0.1 0.727 127.0 25.9 -58.5 -23.0 -4.6 6.2 54.5 33 50 A Q T 3 S+ 0 0 60 60,-0.2 57,-2.5 1,-0.1 2,-0.4 0.323 110.5 74.9-120.7 4.3 -3.1 2.7 54.5 34 51 A W E < -MN 31 89C 6 -3,-1.4 -4,-2.3 55,-0.2 -3,-1.3 -0.988 48.2-171.1-135.6 128.5 -0.4 2.8 51.6 35 52 A V E -MN 29 88C 0 53,-2.8 53,-2.6 -2,-0.4 2,-0.5 -0.930 14.5-145.8-114.1 135.6 3.0 4.3 51.3 36 53 A V E +MN 28 87C 0 -8,-3.0 -8,-2.3 -2,-0.4 2,-0.2 -0.903 33.9 147.1-100.9 131.5 5.0 4.6 48.1 37 54 A S E - N 0 86C 0 49,-2.4 49,-2.2 -2,-0.5 2,-0.4 -0.693 50.7 -67.8-139.0-171.5 8.8 4.2 48.3 38 55 A A > - 0 0 0 -12,-0.4 3,-1.9 47,-0.3 47,-0.3 -0.777 34.3-132.6 -85.3 138.6 11.8 2.9 46.3 39 56 A A G > S+ 0 0 2 -2,-0.4 3,-2.0 1,-0.3 -1,-0.1 0.863 107.2 62.8 -57.6 -33.6 12.2 -0.9 45.8 40 57 A H G 3 S+ 0 0 11 1,-0.3 -1,-0.3 41,-0.1 136,-0.0 0.684 91.4 65.9 -70.4 -11.9 15.8 -0.7 46.9 41 58 A b G < S+ 0 0 0 -3,-1.9 -1,-0.3 199,-0.1 -2,-0.2 0.414 76.5 140.0 -85.1 2.7 14.6 0.6 50.4 42 59 A Y < + 0 0 112 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.212 21.5 166.3 -48.2 122.9 13.1 -2.9 50.9 43 60 A K - 0 0 61 1,-0.1 3,-0.1 198,-0.0 -2,-0.0 -0.975 42.4-128.7-131.4 153.4 13.5 -4.3 54.4 44 61 A S S S+ 0 0 90 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.825 102.5 37.8 -71.9 -24.1 11.6 -7.4 55.9 45 62 A R S S+ 0 0 199 2,-0.0 2,-0.4 -25,-0.0 -1,-0.2 -0.985 72.8 165.3-127.7 122.3 10.6 -5.2 58.9 46 63 A I - 0 0 7 -2,-0.4 21,-3.0 21,-0.2 2,-0.5 -0.996 23.8-155.9-134.2 135.0 9.8 -1.5 58.6 47 64 A Q E -LO 19 66C 46 -28,-2.8 -28,-2.1 -2,-0.4 2,-0.5 -0.939 20.4-144.1 -98.4 121.9 8.1 1.0 60.9 48 65 A V E -LO 18 65C 0 17,-2.6 17,-2.6 -2,-0.5 2,-0.6 -0.745 10.4-159.1 -87.1 128.6 6.5 3.9 59.1 49 66 A R E +LO 17 64C 52 -32,-2.9 -32,-2.0 -2,-0.5 3,-0.3 -0.921 12.9 179.8-114.0 114.7 6.8 7.2 60.9 50 67 A L E +LO 16 63C 2 13,-2.5 13,-2.3 -2,-0.6 -34,-0.1 -0.739 60.0 36.2-112.8 150.8 4.3 9.9 59.8 51 69 A G S S+ 0 0 3 -36,-0.5 10,-0.2 48,-0.3 -1,-0.2 0.638 82.5 153.9 85.6 18.1 3.9 13.5 61.2 52 70 A E + 0 0 9 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.450 22.3 147.3 -87.7 144.9 7.6 13.9 61.6 53 71 A H S S+ 0 0 17 1,-0.3 81,-1.4 4,-0.3 2,-0.8 0.370 82.5 35.1-127.0 -60.6 9.7 17.1 61.5 54 72 A N B > -Q 133 0D 28 3,-0.3 3,-1.4 79,-0.2 -1,-0.3 -0.853 69.7-165.6 -93.3 106.1 12.5 16.4 63.9 55 73 A I T 3 S+ 0 0 24 77,-2.4 -1,-0.1 -2,-0.8 78,-0.1 0.705 87.0 52.2 -67.6 -15.5 13.2 12.7 63.4 56 74 A D T 3 S+ 0 0 107 76,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.177 106.6 52.2-103.7 9.1 15.3 12.7 66.7 57 75 A V S < S- 0 0 80 -3,-1.4 2,-0.6 75,-0.1 -3,-0.3 -0.954 79.1-124.8-150.3 122.8 12.7 14.3 69.1 58 76 A L + 0 0 125 -2,-0.3 -3,-0.1 1,-0.2 -6,-0.0 -0.670 29.8 177.5 -68.8 114.4 9.0 13.2 69.8 59 77 A E - 0 0 73 -2,-0.6 -1,-0.2 -5,-0.2 -7,-0.0 0.367 50.0-106.4-104.7 -0.4 7.1 16.5 69.2 60 78 A G S S+ 0 0 66 0, 0.0 -2,-0.1 0, 0.0 -9,-0.0 -0.211 102.1 87.7 105.3 -36.5 3.7 15.0 69.8 61 79 A N + 0 0 53 -10,-0.2 -9,-0.1 2,-0.0 2,-0.1 0.488 62.1 116.4 -73.3 -7.3 2.5 14.8 66.2 62 80 A E - 0 0 31 -11,-0.1 2,-0.4 -13,-0.0 -11,-0.2 -0.315 44.4-163.8 -79.9 147.2 3.8 11.4 65.2 63 81 A Q E -O 50 0C 35 -13,-2.3 -13,-2.5 -2,-0.1 2,-0.6 -0.998 9.3-164.0-116.3 126.7 2.1 8.2 64.2 64 82 A F E +O 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.956 18.7 165.9-115.2 112.8 4.3 5.1 64.3 65 83 A I E -O 48 0C 14 -17,-2.6 -17,-2.6 -2,-0.6 -2,-0.1 -0.993 29.3-130.7-135.1 121.4 2.8 2.3 62.4 66 84 A N E -O 47 0C 88 -2,-0.4 25,-2.2 -19,-0.3 2,-0.3 -0.288 30.1-104.0 -68.6 153.0 4.5 -0.9 61.3 67 85 A A E -P 90 0C 23 -21,-3.0 23,-0.2 23,-0.2 -21,-0.2 -0.626 28.2-172.5 -74.7 136.3 4.3 -2.2 57.7 68 86 A A E S+ 0 0 64 21,-3.7 2,-0.3 1,-0.4 22,-0.2 0.740 74.3 9.2-100.4 -36.7 1.9 -5.2 57.3 69 87 A K E -P 89 0C 81 20,-1.4 20,-3.0 2,-0.0 -1,-0.4 -0.994 59.4-162.4-143.4 156.8 3.0 -5.9 53.7 70 88 A I E -P 88 0C 31 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.979 9.2-172.2-139.3 114.3 5.7 -4.7 51.3 71 89 A I E -P 87 0C 40 16,-2.8 16,-2.9 -2,-0.4 2,-0.3 -0.941 6.2-160.2-117.7 112.6 5.3 -5.3 47.6 72 90 A T E -P 86 0C 51 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.649 40.0 -87.9 -86.9 149.4 8.2 -4.5 45.3 73 91 A H > - 0 0 20 12,-2.6 3,-2.3 10,-0.3 -1,-0.1 -0.347 36.2-130.5 -52.6 130.4 7.7 -3.9 41.6 74 92 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.774 107.5 47.7 -55.9 -30.4 7.9 -7.4 39.9 75 93 A N T 3 S+ 0 0 84 8,-0.1 -2,-0.1 2,-0.1 7,-0.1 0.213 78.8 141.1 -95.6 11.8 10.3 -6.0 37.3 76 94 A F < - 0 0 56 -3,-2.3 2,-0.6 9,-0.1 7,-0.2 -0.378 37.4-158.4 -53.9 128.8 12.6 -4.3 39.8 77 95 A N B >>> -R 82 0E 68 5,-2.2 4,-2.6 1,-0.1 3,-0.5 -0.933 7.3-166.3-113.5 102.9 16.2 -4.7 38.7 78 96 A G T 345S+ 0 0 32 -2,-0.6 183,-0.3 1,-0.2 -1,-0.1 0.598 86.8 53.6 -63.4 -12.9 18.5 -4.2 41.7 79 97 A N T 345S+ 0 0 73 181,-0.1 181,-0.5 180,-0.1 -1,-0.2 0.769 125.9 19.5 -96.4 -26.7 21.6 -3.9 39.4 80 98 A T T <45S- 0 0 63 -3,-0.5 -2,-0.2 2,-0.1 -1,-0.1 0.497 98.4-128.7-110.8 -13.4 20.3 -1.1 37.1 81 99 A L T ><5 + 0 0 3 -4,-2.6 3,-0.6 1,-0.2 -3,-0.2 0.663 49.5 160.6 62.4 24.0 17.6 0.2 39.5 82 100 A D B 3 < +R 77 0E 35 -5,-0.5 -5,-2.2 1,-0.2 -1,-0.2 -0.458 65.5 17.8 -65.6 146.6 15.0 -0.1 36.8 83 101 A N T 3 S+ 0 0 16 -7,-0.2 2,-1.9 1,-0.2 -10,-0.3 0.928 80.4 179.4 56.1 50.5 11.4 -0.1 38.1 84 102 A D < + 0 0 0 -3,-0.6 2,-0.4 74,-0.2 -1,-0.2 -0.514 34.3 112.9 -88.5 73.3 12.6 1.2 41.5 85 103 A I + 0 0 0 -2,-1.9 -12,-2.6 -47,-0.3 2,-0.3 -1.000 35.5 174.5-148.0 136.4 9.3 1.4 43.2 86 104 A M E -NP 37 72C 0 -49,-2.2 -49,-2.4 -2,-0.4 2,-0.4 -0.986 19.4-138.5-139.7 158.1 7.6 -0.4 46.1 87 105 A L E -NP 36 71C 0 -16,-2.9 -16,-2.8 -2,-0.3 2,-0.4 -0.946 10.7-160.0-117.7 141.2 4.4 -0.2 48.1 88 106 A I E -NP 35 70C 0 -53,-2.6 -53,-2.8 -2,-0.4 2,-0.5 -0.980 6.8-151.6-120.4 125.8 4.0 -0.6 51.9 89 107 A K E -NP 34 69C 42 -20,-3.0 -21,-3.7 -2,-0.4 -20,-1.4 -0.893 20.8-131.9 -96.1 124.1 0.6 -1.4 53.5 90 108 A L E - 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