==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 11-MAR-99 3BTW . COMPND 2 MOLECULE: PROTEIN (TRYPSIN); . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HELLAND,J.OTLEWSKI,O.SUNDHEIM,M.DADLEZ,A.O.SMALAS . 276 4 9 7 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11098.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 59.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 28.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 21 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1 1 1 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 . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 4 2 2 5 2 1 1 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 . 0 1 0 0 0 1 0 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 16 E I 0 0 2 0, 0.0 3,-0.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 114.2 19.9 65.1 13.5 2 17 E V B +A 170 0A 12 168,-2.6 168,-1.9 1,-0.2 122,-0.1 -0.812 360.0 4.0 -93.7 127.5 23.6 65.8 13.2 3 18 E G S S+ 0 0 46 120,-0.6 -1,-0.2 -2,-0.5 2,-0.1 0.739 101.7 120.0 75.3 23.9 25.8 62.7 13.2 4 19 E G - 0 0 33 -3,-0.5 2,-0.3 166,-0.1 133,-0.2 -0.149 55.8-113.7-100.9-156.4 23.1 60.1 13.4 5 20 E Y E -B 136 0B 115 131,-2.6 131,-3.6 -2,-0.1 2,-0.4 -0.952 34.2 -88.1-141.3 156.5 22.0 57.2 11.2 6 21 E T E -B 135 0B 73 -2,-0.3 129,-0.2 129,-0.2 3,-0.1 -0.539 35.1-152.0 -67.8 117.6 19.0 56.3 9.0 7 22 E a - 0 0 19 127,-1.5 -1,-0.2 -2,-0.4 128,-0.1 0.884 39.0-110.9 -55.8 -50.1 16.6 54.6 11.3 8 23 E G > - 0 0 24 126,-0.5 3,-1.7 4,-0.1 4,-0.3 -0.066 48.8 -49.7 120.3 142.3 15.0 52.5 8.6 9 24 E A T 3 S- 0 0 62 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.139 119.6 -16.8 -48.6 120.3 11.5 52.7 7.1 10 25 E N T 3 S+ 0 0 62 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.780 92.1 128.0 52.4 37.7 8.8 52.8 9.9 11 26 E T S < S+ 0 0 82 -3,-1.7 -1,-0.1 1,-0.3 -2,-0.1 0.500 75.6 49.7 -93.3 -10.9 11.1 51.6 12.6 12 27 E V S > S+ 0 0 6 -4,-0.3 3,-1.8 86,-0.1 -1,-0.3 -0.658 74.5 172.9-126.4 75.4 10.1 54.6 14.8 13 28 E P T 3 S+ 0 0 39 0, 0.0 87,-1.7 0, 0.0 38,-0.3 0.541 72.0 57.7 -60.9 -20.9 6.3 54.1 14.3 14 29 E Y T 3 S+ 0 0 22 85,-0.2 15,-2.3 87,-0.1 2,-0.4 0.408 81.1 107.2 -92.8 -2.4 5.4 56.9 16.8 15 30 E Q E < -K 28 0C 6 -3,-1.8 36,-0.4 13,-0.2 37,-0.4 -0.629 48.4-177.2 -78.7 130.4 7.3 59.6 15.0 16 31 E V E -K 27 0C 1 11,-2.3 11,-1.0 -2,-0.4 2,-0.4 -0.892 21.4-133.6-126.0 159.6 5.2 62.1 13.2 17 32 E S E -KL 26 49C 1 32,-2.2 32,-2.8 -2,-0.3 2,-0.6 -0.931 12.8-143.0-112.4 133.4 5.9 65.1 11.0 18 33 E L E -KL 25 48C 0 7,-3.1 6,-2.4 -2,-0.4 7,-1.1 -0.917 26.0-166.9 -96.8 119.3 4.1 68.4 11.6 19 34 E N E +KL 23 47C 18 28,-3.0 28,-2.4 -2,-0.6 4,-0.2 -0.934 30.2 165.5-116.6 131.4 3.4 69.9 8.2 20 37 E S S S- 0 0 35 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.279 96.1 -48.0-132.1 44.0 2.3 73.5 7.3 21 38 E G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.111 139.8 25.0 106.9 -18.8 3.1 73.3 3.6 22 39 E Y S S- 0 0 54 -4,-0.1 -2,-2.4 0, 0.0 2,-0.4 -0.942 104.4 -77.2-164.7 160.1 6.5 71.8 4.6 23 40 E H E +K 19 0C 8 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.553 52.7 158.0 -66.9 122.8 7.9 69.9 7.5 24 41 E F E - 0 0 0 -6,-2.4 214,-2.6 1,-0.4 2,-0.3 0.599 61.0 -0.5-121.2 -18.0 8.6 72.4 10.3 25 42 E b E -K 18 0C 0 -7,-1.1 -7,-3.1 212,-0.2 -1,-0.4 -0.972 60.9-126.4-162.3 166.9 8.7 70.1 13.5 26 43 E G E +K 17 0C 1 150,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.421 24.7 177.6-109.1-173.1 8.3 66.6 14.7 27 44 E G E -K 16 0C 0 -11,-1.0 -11,-2.3 -2,-0.2 2,-0.4 -0.963 24.9-109.0-177.0 172.8 6.1 65.0 17.3 28 45 E S E -KM 15 36C 2 8,-2.7 8,-2.8 -2,-0.3 2,-0.7 -0.978 19.6-131.4-126.0 136.0 5.1 61.7 19.0 29 46 E L E + M 0 35C 1 -15,-2.3 73,-2.1 -2,-0.4 6,-0.2 -0.764 28.0 171.6 -83.8 113.3 1.9 59.8 18.7 30 47 E I E - 0 0 21 4,-1.7 2,-0.3 -2,-0.7 5,-0.2 0.497 69.9 -5.8 -98.7 -12.0 0.8 58.9 22.3 31 48 E N E > S- M 0 34C 47 3,-1.2 3,-1.4 69,-0.1 -1,-0.3 -0.923 89.7 -80.4-169.7 164.4 -2.6 57.5 21.4 32 49 E S T 3 S+ 0 0 43 -2,-0.3 62,-3.0 1,-0.3 60,-0.1 0.656 127.8 26.9 -47.9 -24.3 -4.7 57.2 18.2 33 50 E Q T 3 S+ 0 0 64 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.389 111.0 73.0-121.5 1.2 -5.9 60.8 18.4 34 51 E W E < -MN 31 89C 7 -3,-1.4 -4,-1.7 55,-0.2 -3,-1.2 -0.960 47.7-173.9-129.3 143.4 -3.2 62.6 20.3 35 52 E V E -MN 29 88C 0 53,-2.4 53,-2.7 -2,-0.4 2,-0.4 -0.950 13.5-147.6-127.4 142.5 0.3 63.9 19.5 36 53 E V E +MN 28 87C 2 -8,-2.8 -8,-2.7 -2,-0.4 2,-0.2 -0.926 33.2 141.1-112.0 139.8 2.8 65.4 21.8 37 54 E S E - N 0 86C 0 49,-2.5 49,-2.4 -2,-0.4 2,-0.3 -0.814 51.0 -61.8-154.2-167.9 5.3 68.1 20.5 38 55 E A > - 0 0 0 -12,-0.4 3,-1.3 47,-0.2 47,-0.2 -0.659 32.8-130.3 -93.5 150.4 6.9 71.3 21.6 39 56 E A G > S+ 0 0 4 -2,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.805 106.8 61.7 -66.2 -32.5 5.1 74.5 22.4 40 57 E H G 3 S+ 0 0 9 1,-0.3 -1,-0.3 41,-0.1 197,-0.1 0.597 93.6 66.9 -72.1 -7.7 7.3 76.6 20.2 41 58 E b G < S+ 0 0 0 -3,-1.3 2,-0.3 2,-0.0 -1,-0.3 0.166 71.9 133.5 -90.5 9.3 6.1 74.5 17.3 42 59 E Y < + 0 0 126 -3,-1.5 2,-0.3 216,-0.1 -3,-0.0 -0.550 25.6 149.9 -66.3 129.7 2.6 76.0 17.7 43 60 E K - 0 0 47 -2,-0.3 3,-0.4 0, 0.0 2,-0.2 -0.960 44.2-112.5-154.2 157.0 1.2 77.0 14.3 44 61 E S S S+ 0 0 98 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.564 95.9 31.8 -91.9 159.7 -2.2 77.3 12.8 45 62 E G S S+ 0 0 69 1,-0.2 2,-0.3 -2,-0.2 -1,-0.2 0.819 79.9 177.1 66.0 34.8 -3.2 75.0 9.9 46 63 E I - 0 0 7 -3,-0.4 21,-2.3 -26,-0.1 2,-0.5 -0.502 15.5-166.6 -75.6 131.6 -1.2 72.1 11.2 47 64 E Q E -LO 19 66C 49 -28,-2.4 -28,-3.0 -2,-0.3 2,-0.4 -0.982 12.9-145.4-116.4 124.8 -1.4 68.8 9.2 48 65 E V E -LO 18 65C 0 17,-3.0 17,-2.8 -2,-0.5 2,-0.5 -0.781 9.6-157.5 -91.8 132.6 0.1 65.7 11.0 49 66 E R E -LO 17 64C 48 -32,-2.8 -32,-2.2 -2,-0.4 3,-0.3 -0.961 13.2-176.4-116.5 119.5 1.8 63.1 8.8 50 67 E L E + O 0 63C 2 13,-2.8 13,-1.4 -2,-0.5 -34,-0.1 -0.700 60.5 32.3-109.7 162.5 2.1 59.6 10.1 51 69 E G S S+ 0 0 7 -36,-0.4 2,-0.3 -38,-0.3 -1,-0.2 0.819 85.3 155.2 62.5 30.9 3.7 56.5 8.8 52 70 E E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.670 21.9 148.5 -94.7 145.0 6.3 58.7 7.1 53 71 E D S S+ 0 0 17 -2,-0.3 2,-1.1 1,-0.3 -1,-0.1 0.323 81.0 33.1-129.0 -78.7 9.8 57.7 6.1 54 72 E N S > S- 0 0 24 79,-0.2 3,-1.2 1,-0.2 -1,-0.3 -0.714 73.4-164.9 -82.6 102.9 10.8 59.8 3.0 55 73 E I T 3 S+ 0 0 27 77,-2.3 -1,-0.2 -2,-1.1 78,-0.1 0.528 81.1 60.6 -66.5 -7.7 8.8 62.9 3.8 56 74 E N T 3 S+ 0 0 105 76,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.634 103.6 43.5 -96.4 -17.2 9.2 64.1 0.2 57 75 E V S < S- 0 0 70 -3,-1.2 2,-0.4 75,-0.1 -4,-0.2 -0.991 81.1-117.5-132.9 142.4 7.5 61.3 -1.7 58 76 E V + 0 0 116 -2,-0.4 -3,-0.1 1,-0.1 -6,-0.0 -0.613 33.4 172.4 -75.8 123.0 4.2 59.4 -1.0 59 77 E E - 0 0 106 -2,-0.4 2,-0.4 -5,-0.1 -1,-0.1 0.196 50.2-106.0-117.1 11.3 5.0 55.8 -0.4 60 78 E G S S+ 0 0 63 1,-0.1 -2,-0.1 0, 0.0 -9,-0.0 -0.202 101.9 86.6 95.8 -44.6 1.6 54.4 0.6 61 79 E N + 0 0 44 -2,-0.4 -1,-0.1 -10,-0.1 -9,-0.1 0.521 69.8 112.7 -71.4 -2.0 2.1 53.9 4.4 62 80 E E - 0 0 27 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.245 43.9-172.3 -77.1 158.6 1.1 57.6 5.2 63 81 E Q E -O 50 0C 48 -13,-1.4 -13,-2.8 2,-0.1 2,-0.6 -0.956 9.6-161.7-146.0 115.0 -1.9 59.1 6.9 64 82 E F E +O 49 0C 81 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.942 16.9 174.3-101.1 124.9 -2.3 62.9 6.7 65 83 E I E -O 48 0C 14 -17,-2.8 -17,-3.0 -2,-0.6 -2,-0.1 -0.985 25.6-130.3-138.0 124.8 -4.6 64.1 9.4 66 84 E S E -O 47 0C 58 -2,-0.4 25,-2.9 -19,-0.3 2,-0.3 -0.326 30.4-106.4 -68.4 153.7 -5.3 67.8 10.2 67 85 E A E -P 90 0C 25 -21,-2.3 23,-0.2 23,-0.2 3,-0.1 -0.669 25.4-170.5 -82.5 136.3 -5.2 69.0 13.8 68 86 E S E S+ 0 0 56 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.784 76.1 8.9 -91.1 -38.0 -8.6 69.6 15.4 69 87 E K E -P 89 0C 85 20,-1.2 20,-2.6 2,-0.0 2,-0.4 -0.989 57.4-158.7-143.6 152.3 -7.0 71.3 18.5 70 88 E S E -P 88 0C 39 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.962 12.4-168.8-135.2 109.3 -3.5 72.4 19.7 71 89 E I E -P 87 0C 39 16,-3.7 16,-3.0 -2,-0.4 2,-0.3 -0.887 2.3-165.3-107.8 108.2 -3.1 72.8 23.4 72 90 E V E -P 86 0C 45 -2,-0.7 14,-0.2 14,-0.3 12,-0.1 -0.675 42.5 -89.1 -86.1 138.9 0.1 74.6 24.5 73 91 E H > - 0 0 21 12,-2.5 3,-2.2 -2,-0.3 -1,-0.1 -0.260 34.0-127.4 -50.4 131.7 1.0 74.1 28.2 74 92 E P T 3 S+ 0 0 100 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.727 107.9 44.8 -55.2 -24.1 -0.7 76.9 30.2 75 93 E S T 3 S+ 0 0 70 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.210 77.1 138.4-106.8 13.1 2.6 77.9 31.8 76 94 E Y < - 0 0 50 -3,-2.2 2,-0.5 7,-0.1 7,-0.2 -0.389 39.3-155.9 -59.0 132.0 4.8 77.8 28.7 77 95 E N > - 0 0 68 5,-2.3 4,-1.7 1,-0.1 5,-0.2 -0.972 9.3-163.1-114.4 117.6 7.2 80.8 28.8 78 96 E S T 4 S+ 0 0 76 -2,-0.5 182,-0.3 2,-0.2 -1,-0.1 0.683 90.6 49.9 -73.7 -18.8 8.4 81.9 25.4 79 97 E N T 4 S+ 0 0 60 1,-0.1 -1,-0.1 180,-0.1 -2,-0.0 0.951 124.3 25.6 -82.1 -56.0 11.3 83.9 26.9 80 98 E T T 4 S- 0 0 63 2,-0.1 -2,-0.2 1,-0.1 3,-0.1 0.603 96.4-134.5 -83.1 -14.6 12.7 81.2 29.3 81 99 E L >< + 0 0 2 -4,-1.7 3,-0.7 1,-0.2 2,-0.2 0.614 50.8 153.7 68.5 15.3 11.4 78.3 27.2 82 100 E N T 3 + 0 0 30 -5,-0.2 -5,-2.3 1,-0.2 -1,-0.2 -0.514 60.0 20.8 -77.6 140.1 10.1 76.6 30.3 83 101 E N T 3 S+ 0 0 20 -7,-0.2 2,-2.3 1,-0.2 -10,-0.3 0.849 75.4 175.4 70.5 39.3 7.1 74.2 30.0 84 102 E D < + 0 0 1 -3,-0.7 2,-0.3 74,-0.1 -1,-0.2 -0.460 32.8 118.0 -77.4 71.7 7.9 73.7 26.3 85 103 E I + 0 0 0 -2,-2.3 -12,-2.5 -47,-0.2 2,-0.3 -0.996 35.6 177.6-142.2 143.6 5.2 71.1 25.7 86 104 E M E -NP 37 72C 0 -49,-2.4 -49,-2.5 -2,-0.3 2,-0.4 -0.997 17.4-145.2-148.8 145.3 2.0 71.0 23.5 87 105 E L E -NP 36 71C 0 -16,-3.0 -16,-3.7 -2,-0.3 2,-0.5 -0.918 10.8-162.0-114.0 135.6 -0.7 68.5 22.7 88 106 E I E -NP 35 70C 0 -53,-2.7 -53,-2.4 -2,-0.4 2,-0.5 -0.980 8.2-149.6-120.4 125.4 -2.3 68.2 19.3 89 107 E K E -NP 34 69C 41 -20,-2.6 -21,-3.1 -2,-0.5 -20,-1.2 -0.826 20.3-128.4 -93.8 130.2 -5.6 66.4 18.9 90 108 E L E - 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