==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-JUN-03 1PQA . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: FUSARIUM OXYSPORUM; . AUTHOR A.SCHMIDT,C.JELSCH,W.RYPNIEWSKI,V.S.LAMZIN . 224 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8745.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 60.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 33.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 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 . 9 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.7 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 1 0 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 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 3 3 3 2 2 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 . 0 0 0 0 0 1 0 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 16 A I 0 0 1 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 125.9 -0.0 5.9 4.1 2 17 A V B +A 174 0A 13 172,-3.1 172,-1.8 1,-0.2 125,-0.1 -0.879 360.0 8.4-101.4 132.5 -0.5 5.4 0.4 3 18 A G S S+ 0 0 45 123,-0.5 138,-0.2 -2,-0.4 -1,-0.2 0.682 102.1 131.9 76.3 18.8 -4.0 5.4 -1.1 4 19 A G - 0 0 31 -3,-0.3 2,-0.3 136,-0.1 136,-0.2 -0.079 49.1-131.2 -91.1-172.1 -5.6 6.5 2.1 5 20 A T E -B 139 0B 89 134,-2.6 134,-2.6 -3,-0.1 2,-0.2 -0.901 41.2 -77.9-135.8 165.0 -8.0 9.0 3.5 6 21 A S E -B 138 0B 89 -2,-0.3 132,-0.3 132,-0.2 2,-0.1 -0.505 47.4-126.2 -64.5 127.9 -8.0 11.5 6.4 7 22 A A - 0 0 9 130,-2.6 2,-0.2 -2,-0.2 -1,-0.1 -0.466 24.1-128.2 -67.5 150.4 -8.6 9.8 9.7 8 23 A S > - 0 0 72 -2,-0.1 3,-2.2 1,-0.1 4,-0.3 -0.654 35.7 -80.1 -97.4 154.6 -11.5 11.3 11.8 9 24 A A T 3 S+ 0 0 66 1,-0.3 -1,-0.1 -2,-0.2 48,-0.0 -0.332 117.8 15.9 -54.6 130.7 -11.2 12.4 15.4 10 25 A G T 3 S+ 0 0 32 89,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.422 85.9 121.8 86.7 0.2 -11.5 9.4 17.7 11 26 A D S < S+ 0 0 43 -3,-2.2 -2,-0.1 1,-0.3 3,-0.1 0.871 90.5 15.3 -64.4 -34.2 -10.8 6.8 15.0 12 27 A F S > S+ 0 0 12 -4,-0.3 3,-2.1 87,-0.1 -1,-0.3 -0.730 70.9 179.0-137.7 78.0 -7.8 5.4 16.8 13 28 A P T 3 S+ 0 0 47 0, 0.0 88,-1.3 0, 0.0 43,-0.3 0.742 82.5 49.4 -62.2 -19.8 -7.9 6.6 20.4 14 29 A F T 3 S+ 0 0 12 86,-0.2 16,-3.2 88,-0.1 2,-0.2 0.380 81.7 117.2 -95.1 -4.1 -4.8 4.8 21.2 15 30 A I E < -J 29 0C 6 -3,-2.1 41,-0.6 14,-0.2 2,-0.4 -0.417 41.7-169.8 -73.0 142.7 -2.5 5.9 18.3 16 31 A V E -JK 28 55C 0 12,-2.4 12,-2.0 -2,-0.2 2,-0.4 -0.958 17.7-136.7-123.4 149.0 0.6 7.8 19.1 17 32 A S E -JK 27 54C 7 37,-2.2 37,-2.1 -2,-0.4 2,-0.5 -0.811 17.5-153.0 -96.7 142.1 3.0 9.7 16.8 18 33 A I E -JK 26 53C 2 8,-3.0 8,-2.6 -2,-0.4 7,-0.8 -0.960 10.1-166.1-119.4 112.2 6.7 9.1 17.6 19 34 A S E -JK 24 52C 25 33,-2.3 33,-1.5 -2,-0.5 2,-0.4 -0.609 4.0-159.7 -93.8 159.2 9.1 11.9 16.5 20 35 A R E > S-JK 23 51C 58 3,-2.9 3,-1.1 -2,-0.3 31,-0.2 -0.979 78.1 -5.4-136.3 118.9 12.8 11.6 16.4 21 36 A N T 3 S- 0 0 132 29,-2.4 30,-0.1 -2,-0.4 -1,-0.1 0.818 130.5 -60.2 70.9 27.0 15.1 14.6 16.5 22 37 A G T 3 S+ 0 0 75 28,-0.6 -1,-0.3 1,-0.3 29,-0.1 0.600 119.1 101.2 70.6 12.9 11.9 16.8 16.4 23 38 A G E < S-J 20 0C 21 -3,-1.1 -3,-2.9 1,-0.1 -1,-0.3 -0.878 84.3 -80.5-126.9 166.0 10.9 15.3 13.1 24 39 A P E +J 19 0C 54 0, 0.0 -5,-0.2 0, 0.0 3,-0.1 -0.272 59.2 143.1 -65.7 148.1 8.4 12.7 12.0 25 40 A W E - 0 0 60 -7,-0.8 2,-0.3 1,-0.4 153,-0.3 0.501 53.5 -14.7-149.5 -59.9 9.7 9.1 12.4 26 41 A a E -J 18 0C 5 -8,-2.6 -8,-3.0 153,-0.1 -1,-0.4 -0.897 48.5-124.1-148.7 175.8 7.3 6.4 13.5 27 42 A G E +J 17 0C 2 153,-2.7 12,-0.4 -2,-0.3 2,-0.3 -0.715 26.1 178.5-115.7 177.0 3.9 5.6 14.9 28 43 A G E -J 16 0C 0 -12,-2.0 -12,-2.4 -2,-0.2 2,-0.4 -0.958 25.4-110.7-165.1 179.1 2.9 3.5 17.9 29 44 A S E -JL 15 37C 2 8,-2.4 8,-2.8 -2,-0.3 2,-0.5 -0.995 23.5-130.3-125.2 126.0 0.0 2.2 20.0 30 45 A L E + L 0 36C 0 -16,-3.2 73,-2.5 -2,-0.4 6,-0.3 -0.633 24.5 177.8 -77.1 118.1 -0.8 3.2 23.6 31 46 A L E - 0 0 19 4,-2.9 2,-0.3 -2,-0.5 -1,-0.2 0.752 65.9 -25.5 -90.8 -29.4 -1.2 0.1 25.7 32 47 A N E > S- L 0 35C 39 3,-1.2 3,-1.4 69,-0.1 -1,-0.3 -0.917 90.9 -61.9-170.4-178.0 -1.9 1.8 29.0 33 48 A A T 3 S+ 0 0 30 -2,-0.3 61,-2.7 1,-0.3 59,-0.1 0.709 131.1 23.7 -60.7 -23.4 -1.0 5.1 30.7 34 49 A N T 3 S+ 0 0 65 59,-0.2 56,-2.1 190,-0.2 2,-0.4 0.211 109.3 80.9-128.1 23.8 2.8 4.7 30.6 35 50 A T E < -LM 32 89C 0 -3,-1.4 -4,-2.9 54,-0.2 -3,-1.2 -0.992 45.1-174.4-141.8 130.7 3.4 2.2 27.8 36 51 A V E -LM 30 88C 0 52,-2.3 52,-3.1 -2,-0.4 2,-0.5 -0.967 15.1-147.6-121.7 138.4 3.6 2.3 24.0 37 52 A L E +LM 29 87C 2 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.2 -0.896 34.5 150.7-100.3 126.5 4.0 -0.6 21.6 38 53 A T E - M 0 86C 0 48,-2.5 48,-2.4 -2,-0.5 2,-0.3 -0.791 50.0 -73.5-139.5-174.8 6.0 0.3 18.5 39 54 A A >> - 0 0 0 -12,-0.4 3,-1.0 46,-0.3 4,-0.6 -0.633 34.6-131.8 -83.5 141.3 8.3 -1.5 16.0 40 55 A A H >> S+ 0 0 0 -2,-0.3 4,-3.3 1,-0.3 3,-1.5 0.907 106.5 62.6 -56.0 -38.9 11.8 -2.5 17.2 41 56 A H H 34 S+ 0 0 32 1,-0.3 -1,-0.3 2,-0.2 155,-0.1 0.791 94.6 63.1 -62.7 -24.7 13.2 -1.0 14.1 42 57 A a H <4 S+ 0 0 0 -3,-1.0 -1,-0.3 1,-0.1 -2,-0.2 0.785 123.7 11.5 -67.0 -26.9 11.9 2.4 15.2 43 58 A V H X< S+ 0 0 3 -3,-1.5 3,-1.4 -4,-0.6 -2,-0.2 0.641 86.8 126.8-129.1 -17.5 14.0 2.5 18.3 44 59 A S T 3< S- 0 0 48 -4,-3.3 3,-0.1 1,-0.3 42,-0.0 -0.307 91.2 -8.8 -58.0 122.0 16.7 -0.2 18.3 45 60 A G T 3 S+ 0 0 83 1,-0.2 -1,-0.3 -2,-0.0 2,-0.1 0.162 105.9 120.5 81.0 -17.3 20.1 1.0 18.9 46 61 A Y S < S- 0 0 85 -3,-1.4 2,-0.4 1,-0.1 -1,-0.2 -0.419 77.9 -90.3 -81.6 155.4 19.1 4.7 18.6 47 62 A A > - 0 0 67 1,-0.2 3,-1.9 -2,-0.1 4,-0.2 -0.474 32.6-146.5 -61.9 120.5 19.5 7.3 21.4 48 63 A Q G > S+ 0 0 82 -2,-0.4 3,-1.6 1,-0.3 21,-0.3 0.782 90.8 68.5 -66.8 -28.3 16.4 7.2 23.4 49 64 A S G 3 S+ 0 0 115 1,-0.3 -1,-0.3 19,-0.1 -2,-0.1 0.606 85.9 70.8 -62.4 -14.0 16.4 10.9 24.2 50 65 A G G < S+ 0 0 15 -3,-1.9 -29,-2.4 -30,-0.1 -28,-0.6 0.613 86.2 88.6 -78.3 -10.8 15.7 11.7 20.6 51 66 A F E < +K 20 0C 6 -3,-1.6 18,-0.5 -4,-0.2 2,-0.3 -0.649 47.3 177.5 -97.6 147.0 12.2 10.4 20.8 52 67 A Q E -K 19 0C 64 -33,-1.5 -33,-2.3 -2,-0.3 2,-0.4 -0.994 15.4-148.7-136.7 142.3 9.0 12.1 21.8 53 68 A I E -KN 18 67C 0 14,-3.0 14,-2.1 -2,-0.3 2,-0.4 -0.869 7.9-166.0-105.3 145.5 5.5 10.5 21.8 54 69 A R E +KN 17 66C 39 -37,-2.1 -37,-2.2 -2,-0.4 2,-0.3 -0.999 10.0 179.5-130.0 131.7 2.3 12.5 21.2 55 70 A A E +KN 16 65C 1 10,-2.9 10,-2.2 -2,-0.4 -39,-0.2 -0.881 54.5 37.4-125.2 155.6 -1.1 11.1 22.0 56 71 A G S S+ 0 0 25 -41,-0.6 2,-0.3 43,-0.3 8,-0.3 0.746 92.1 96.1 80.8 24.7 -4.7 12.4 21.7 57 72 A S - 0 0 30 -42,-0.3 -1,-0.2 -3,-0.2 6,-0.1 -0.998 65.4-146.2-147.2 147.3 -4.3 14.2 18.4 58 73 A L S S+ 0 0 44 -2,-0.3 79,-2.1 -3,-0.1 2,-0.3 0.699 91.5 76.1 -76.1 -23.0 -4.9 13.8 14.8 59 74 A S B -P 136 0D 9 3,-0.4 77,-0.2 77,-0.2 -42,-0.1 -0.687 67.4-155.5 -90.8 143.8 -1.8 16.0 14.4 60 75 A R S S+ 0 0 45 75,-2.0 -1,-0.1 -2,-0.3 76,-0.1 0.539 95.9 43.2 -86.9 -8.2 1.7 14.8 14.9 61 76 A T S S+ 0 0 73 74,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.642 116.6 24.9-107.8 -15.7 2.9 18.4 15.7 62 77 A S S S+ 0 0 67 73,-0.2 -3,-0.4 -8,-0.0 -1,-0.2 -0.963 88.9 34.5-153.2 155.1 0.3 19.9 17.9 63 78 A G S S+ 0 0 43 -2,-0.3 -6,-0.2 1,-0.2 -8,-0.1 0.149 78.9 46.6 86.0 158.4 -2.5 19.0 20.4 64 79 A G S S- 0 0 49 -8,-0.3 2,-0.4 -10,-0.1 -8,-0.2 -0.242 92.2 -41.6 74.5-155.2 -2.7 16.2 23.0 65 80 A I E -N 55 0C 55 -10,-2.2 -10,-2.9 -2,-0.0 2,-0.3 -0.911 49.7-157.5-118.1 137.9 -0.2 14.9 25.5 66 81 A T E -N 54 0C 47 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.773 9.5-177.5-115.2 153.6 3.4 14.5 25.0 67 82 A S E -N 53 0C 2 -14,-2.1 -14,-3.0 -2,-0.3 2,-0.2 -0.990 19.8-139.9-150.4 148.6 6.0 12.3 26.7 68 83 A S - 0 0 67 -2,-0.3 23,-2.4 -16,-0.2 24,-0.5 -0.410 41.9 -95.8 -85.2 170.5 9.7 11.5 26.7 69 84 A L E -O 90 0C 21 -18,-0.5 21,-0.3 -21,-0.3 3,-0.1 -0.805 27.7-175.5-102.7 137.7 10.9 8.0 27.1 70 85 A S E S- 0 0 73 19,-2.8 2,-0.3 -2,-0.5 20,-0.2 0.801 74.5 -7.9 -88.4 -36.7 12.0 6.5 30.4 71 86 A S E -O 89 0C 49 18,-1.1 18,-2.5 -23,-0.1 2,-0.4 -0.975 53.2-142.8-162.4 157.0 13.0 3.1 28.8 72 87 A V E -O 88 0C 32 -2,-0.3 2,-0.5 16,-0.2 16,-0.2 -0.984 11.0-174.7-123.2 132.0 13.1 1.0 25.7 73 88 A R E -O 87 0C 119 14,-2.5 14,-2.6 -2,-0.4 2,-0.2 -0.910 9.2-162.0-131.7 107.0 12.7 -2.7 25.6 74 89 A V E -O 86 0C 51 -2,-0.5 12,-0.3 12,-0.3 10,-0.1 -0.630 43.0 -84.3 -81.0 146.8 13.1 -4.4 22.3 75 90 A H > - 0 0 24 10,-2.4 3,-2.1 8,-0.3 -1,-0.1 -0.261 41.4-125.5 -52.3 135.9 11.7 -7.9 21.8 76 91 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.770 108.8 40.1 -61.2 -27.8 14.5 -10.4 23.2 77 92 A S T 3 S+ 0 0 77 6,-0.1 2,-0.1 2,-0.0 -2,-0.1 0.002 78.2 149.8-108.9 21.1 14.6 -12.4 19.9 78 93 A Y < + 0 0 65 -3,-2.1 2,-0.3 7,-0.1 5,-0.2 -0.425 20.9 168.8 -50.6 123.6 14.3 -9.4 17.5 79 94 A S B > -Q 82 0E 82 3,-2.2 3,-2.6 -2,-0.1 2,-0.3 -0.910 51.6 -43.6-154.0 117.6 16.2 -10.6 14.5 80 95 A G T 3 S- 0 0 59 -2,-0.3 -2,-0.0 1,-0.3 0, 0.0 -0.458 124.5 -24.5 59.3-124.0 16.4 -9.0 11.1 81 96 A N T 3 S+ 0 0 75 -2,-0.3 3,-0.5 77,-0.1 -1,-0.3 0.402 120.9 106.5 -90.1 -3.3 12.7 -8.0 10.2 82 97 A N B < S+Q 79 0E 28 -3,-2.6 -3,-2.2 1,-0.2 3,-0.1 -0.560 79.2 9.8 -89.9 146.0 11.6 -10.7 12.6 83 98 A N S S+ 0 0 17 -2,-0.3 2,-1.9 -5,-0.2 -8,-0.3 0.935 78.3 179.4 58.3 50.6 10.0 -10.0 16.1 84 99 A D + 0 0 2 -3,-0.5 2,-0.3 78,-0.2 127,-0.2 -0.380 32.1 110.0 -93.2 64.5 9.8 -6.3 15.2 85 100 A L - 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