==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-MAR-07 2UUY . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR C.SIEBOLD,G.C.PAESEN,K.HARLOS,M.F.PEACEY,P.A.NUTTALL, . 275 2 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11918.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 166 60.4 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 . 83 30.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 . 24 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 6.5 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 1 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 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 . 6 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 21 A I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.2 23.7 -1.5 11.3 2 22 A V B +A 171 0A 9 169,-3.0 169,-2.1 1,-0.2 123,-0.1 -0.875 360.0 9.4-102.7 133.3 26.2 -3.1 8.9 3 23 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.659 104.6 110.4 76.8 17.0 26.9 -6.8 9.3 4 24 A G - 0 0 35 -3,-0.3 2,-0.2 167,-0.1 134,-0.2 -0.076 55.8-123.6-106.2-153.4 24.2 -7.5 11.8 5 25 A Y E -B 137 0B 96 132,-2.3 132,-2.7 -3,-0.1 2,-0.5 -0.823 37.3 -67.8-148.2 176.0 20.9 -9.3 11.9 6 26 A T E -B 136 0B 70 -2,-0.2 130,-0.2 130,-0.2 129,-0.1 -0.639 34.4-156.2 -80.2 119.2 17.1 -8.9 12.6 7 27 A a - 0 0 20 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.908 40.7-112.5 -59.6 -45.0 16.5 -8.2 16.3 8 28 A G > - 0 0 24 127,-0.5 3,-2.0 4,-0.0 4,-0.3 0.020 47.2 -55.2 108.1 139.3 13.0 -9.5 16.3 9 29 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.184 116.7 -14.3 -58.0 124.5 9.8 -7.5 16.8 10 30 A N T 3 S+ 0 0 27 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.610 93.1 125.7 61.5 17.8 9.8 -5.4 20.0 11 31 A T S < S+ 0 0 86 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.575 75.1 49.2 -78.6 -10.9 12.7 -7.3 21.5 12 32 A V S > S+ 0 0 6 -4,-0.3 3,-2.2 87,-0.1 -1,-0.3 -0.708 75.4 171.4-119.8 71.9 14.5 -4.0 22.0 13 33 A P T 3 S+ 0 0 29 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.635 71.2 57.3 -73.0 -9.1 11.6 -2.3 23.7 14 34 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.6 88,-0.1 2,-0.4 0.474 82.3 108.8 -90.0 -8.0 13.6 0.8 24.7 15 35 A Q E < -K 28 0C 4 -3,-2.2 36,-0.4 13,-0.2 37,-0.4 -0.585 49.0-175.4 -74.2 127.2 14.6 1.5 21.1 16 36 A V E -K 27 0C 1 11,-2.6 11,-1.3 -2,-0.4 2,-0.5 -0.831 20.5-137.4-119.2 157.8 12.9 4.6 19.6 17 37 A S E -KL 26 49C 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.6 -0.959 13.5-144.7-107.6 131.1 12.8 6.1 16.2 18 38 A L E -KL 25 48C 0 7,-3.0 6,-2.4 -2,-0.5 7,-1.1 -0.894 24.5-171.7 -94.8 126.2 13.1 9.9 15.8 19 39 A N E +KL 23 47C 21 28,-2.8 28,-2.9 -2,-0.6 4,-0.2 -0.955 30.5 169.0-125.9 133.0 11.0 11.0 12.9 20 40 A S S S- 0 0 31 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.317 97.2 -47.6-131.6 47.6 10.7 14.4 11.2 21 41 A G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.207 140.9 30.9 98.7 -10.7 8.7 13.2 8.2 22 42 A Y S S- 0 0 61 -4,-0.0 -2,-2.3 222,-0.0 2,-0.4 -0.931 102.3 -84.8-163.8 158.9 11.3 10.4 7.9 23 43 A H E +K 19 0C 8 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.612 51.4 157.9 -73.4 125.4 13.5 8.4 10.3 24 44 A F E + 0 0 0 -6,-2.4 218,-2.7 -2,-0.4 2,-0.3 0.585 59.3 0.9-123.5 -19.6 16.7 10.3 11.0 25 45 A b E -K 18 0C 0 -7,-1.1 -7,-3.0 216,-0.2 -1,-0.4 -0.971 61.5-124.9-160.8 162.3 18.1 9.1 14.3 26 46 A G E -K 17 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.451 23.1-176.6-100.3-176.7 17.4 6.6 17.1 27 47 A G E -K 16 0C 0 -11,-1.3 -11,-2.6 -2,-0.2 2,-0.4 -0.962 22.5-116.4-167.5 174.5 17.0 7.0 20.8 28 48 A S E -KM 15 36C 2 8,-2.5 8,-2.9 -2,-0.3 2,-0.5 -0.990 21.5-130.1-130.2 127.0 16.5 5.1 24.0 29 49 A L E + M 0 35C 0 -15,-2.6 74,-2.3 -2,-0.4 6,-0.2 -0.635 27.6 172.9 -75.4 121.1 13.6 5.4 26.4 30 50 A I E - 0 0 18 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.608 67.2 -11.2-108.3 -14.8 14.8 5.9 29.9 31 51 A N E > S- M 0 34C 48 3,-1.2 3,-0.7 70,-0.1 -1,-0.3 -0.922 89.8 -76.3-163.3-177.7 11.4 6.5 31.7 32 52 A S T 3 S+ 0 0 36 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.662 128.3 30.1 -66.5 -14.2 7.9 7.2 30.6 33 53 A Q T 3 S+ 0 0 84 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.442 109.6 68.6-124.4 7.5 8.6 10.8 29.6 34 54 A W E < -MN 31 89C 5 -3,-0.7 -4,-2.5 55,-0.2 -3,-1.2 -0.982 47.7-170.3-139.6 137.7 12.2 10.9 28.5 35 55 A V E -MN 29 88C 0 53,-2.5 53,-2.8 -2,-0.4 2,-0.4 -0.961 15.6-143.1-119.3 139.4 14.4 9.7 25.7 36 56 A V E +MN 28 87C 0 -8,-2.9 -8,-2.5 -2,-0.4 2,-0.2 -0.862 35.5 146.3 -98.8 133.1 18.2 9.8 25.4 37 57 A S E - N 0 86C 0 49,-2.7 49,-2.2 -2,-0.4 2,-0.4 -0.718 49.8 -70.4-144.0-168.8 19.7 10.5 22.0 38 58 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.796 30.2-133.5 -93.2 139.8 22.7 12.2 20.5 39 59 A A G > S+ 0 0 2 -2,-0.4 3,-2.0 1,-0.3 -1,-0.1 0.838 105.6 64.4 -57.9 -33.6 23.1 16.0 20.5 40 60 A H G 3 S+ 0 0 15 1,-0.3 -1,-0.3 41,-0.1 201,-0.1 0.631 92.4 64.9 -70.3 -10.1 24.1 15.9 16.8 41 61 A b G < S+ 0 0 0 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.448 74.7 128.9 -84.5 -1.9 20.6 14.6 16.1 42 62 A Y < + 0 0 120 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.280 25.1 135.4 -56.4 135.1 19.0 17.9 17.3 43 63 A K - 0 0 58 -2,-0.0 2,-0.2 0, 0.0 3,-0.2 -0.953 54.3 -87.9-162.3 169.3 16.6 19.5 14.9 44 64 A S S S+ 0 0 91 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.570 98.3 32.6 -75.3 147.6 13.2 21.1 14.9 45 65 A G S S+ 0 0 59 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.960 71.4 174.2 79.0 55.6 10.0 19.1 14.6 46 66 A I - 0 0 11 21,-0.3 21,-2.5 -3,-0.2 2,-0.5 -0.831 15.1-169.7-102.3 130.4 10.7 15.7 16.2 47 67 A Q E -LO 19 66C 53 -28,-2.9 -28,-2.8 -2,-0.5 2,-0.5 -0.966 17.9-140.3-110.7 129.2 8.2 13.0 16.7 48 68 A V E -LO 18 65C 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.780 12.1-160.8 -88.8 130.2 9.2 10.0 18.9 49 69 A R E -LO 17 64C 55 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.953 12.7-178.5-117.9 109.7 8.0 6.7 17.6 50 70 A L E + O 0 63C 1 13,-2.7 13,-2.0 -2,-0.6 -34,-0.1 -0.658 61.1 31.9-100.3 158.7 8.0 4.0 20.3 51 71 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.679 83.6 152.0 71.3 16.7 7.1 0.3 19.9 52 72 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.544 20.9 152.2 -83.3 145.2 8.3 0.1 16.3 53 73 A D S S+ 0 0 13 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.372 82.4 31.7-119.2 -77.1 9.6 -2.8 14.4 54 74 A N S > S- 0 0 23 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.707 72.4-165.1 -77.3 108.5 8.8 -2.2 10.8 55 75 A I T 3 S+ 0 0 26 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.574 86.6 53.5 -75.7 -5.4 9.1 1.7 10.6 56 76 A N T 3 S+ 0 0 111 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.377 106.7 54.6-107.6 3.3 7.3 1.7 7.2 57 77 A V S < S- 0 0 73 -3,-1.1 2,-0.7 76,-0.2 -4,-0.3 -1.000 79.9-124.6-137.9 134.3 4.3 -0.4 8.3 58 78 A V + 0 0 113 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.697 33.7 169.4 -74.0 113.3 1.8 0.2 11.1 59 79 A E - 0 0 94 -2,-0.7 -1,-0.2 -5,-0.2 -4,-0.0 0.554 51.8-106.0-107.5 -9.9 1.9 -3.0 13.1 60 80 A G S S+ 0 0 58 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.325 101.1 82.1 107.7 -6.3 -0.2 -1.9 16.1 61 81 A N + 0 0 49 -10,-0.3 -9,-0.1 2,-0.0 2,-0.1 0.419 63.8 118.6-107.4 2.5 2.4 -1.5 18.9 62 82 A E - 0 0 22 -13,-0.1 2,-0.4 -11,-0.0 -11,-0.2 -0.376 44.5-164.2 -70.0 144.0 3.5 2.0 17.9 63 83 A Q E -O 50 0C 34 -13,-2.0 -13,-2.7 -2,-0.1 2,-0.6 -1.000 7.5-158.9-122.6 128.7 3.1 5.0 20.1 64 84 A F E +O 49 0C 91 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.938 21.4 165.3-111.4 115.5 3.5 8.3 18.3 65 85 A I E -O 48 0C 12 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.992 32.5-123.0-139.0 131.7 4.4 11.2 20.7 66 86 A S E -O 47 0C 58 -2,-0.4 25,-2.7 -19,-0.2 2,-0.8 -0.381 26.4-115.7 -71.8 145.9 5.8 14.6 19.9 67 87 A A E -P 90 0C 22 -21,-2.5 -21,-0.3 23,-0.2 23,-0.2 -0.744 29.6-176.7 -75.2 112.7 9.0 15.8 21.5 68 88 A S E S+ 0 0 64 21,-2.0 2,-0.3 -2,-0.8 22,-0.2 0.755 73.1 20.5 -83.0 -26.4 8.0 18.7 23.7 69 89 A K E -P 89 0C 82 20,-1.2 20,-2.1 -3,-0.1 2,-0.4 -0.990 58.7-171.3-141.1 142.1 11.6 19.5 24.7 70 90 A S E -P 88 0C 31 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.926 16.1-175.3-137.0 108.4 14.9 18.6 23.0 71 91 A I E -P 87 0C 37 16,-3.2 16,-2.5 -2,-0.4 2,-0.1 -0.900 8.1-161.4-120.0 101.1 17.8 19.5 25.2 72 92 A V E -P 86 0C 49 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.462 41.0 -90.2 -72.5 154.3 21.4 19.1 24.0 73 93 A H > - 0 0 23 12,-2.2 3,-2.2 10,-0.3 -1,-0.1 -0.479 36.4-130.4 -59.2 130.7 24.2 19.0 26.6 74 94 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.747 107.3 48.3 -60.3 -22.0 25.2 22.7 27.0 75 95 A S T 3 S+ 0 0 74 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.250 77.7 135.4-102.9 12.6 28.8 21.7 26.5 76 96 A Y < - 0 0 55 -3,-2.2 2,-0.6 9,-0.1 7,-0.2 -0.381 45.1-150.8 -53.6 135.0 28.2 19.6 23.4 77 97 A N > - 0 0 72 5,-2.1 4,-2.2 1,-0.1 5,-0.3 -0.959 6.6-159.1-114.8 114.5 30.9 20.5 20.8 78 98 A S T 4 S+ 0 0 92 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.656 89.6 50.2 -74.3 -12.6 29.7 20.1 17.3 79 99 A N T 4 S+ 0 0 141 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.869 124.6 24.0 -87.6 -43.2 33.2 19.9 15.9 80 100 A T T 4 S- 0 0 59 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.602 95.5-132.0 -96.2 -13.7 34.7 17.2 18.2 81 101 A L >< + 0 0 18 -4,-2.2 3,-0.8 1,-0.2 -3,-0.1 0.617 49.0 158.6 60.6 21.9 31.4 15.6 19.2 82 102 A N T 3 + 0 0 35 -5,-0.3 -5,-2.1 1,-0.2 -1,-0.2 -0.448 65.3 19.1 -66.8 144.1 32.4 15.7 22.8 83 103 A N T 3 S+ 0 0 20 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.900 80.0 176.9 59.0 45.1 29.3 15.6 25.1 84 104 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.482 32.6 115.6 -83.8 76.3 27.2 14.1 22.3 85 105 A I - 0 0 0 -2,-2.0 -12,-2.2 -47,-0.3 2,-0.3 -0.994 37.3-178.3-147.3 142.2 24.1 13.6 24.3 86 106 A M E -NP 37 72C 0 -49,-2.2 -49,-2.7 -2,-0.3 2,-0.5 -0.993 16.3-144.3-141.8 144.9 20.6 15.0 24.2 87 107 A L E -NP 36 71C 0 -16,-2.5 -16,-3.2 -2,-0.3 2,-0.5 -0.942 12.6-162.8-112.0 130.9 17.4 14.5 26.3 88 108 A I E -NP 35 70C 0 -53,-2.8 -53,-2.5 -2,-0.5 2,-0.4 -0.961 7.0-150.9-112.5 124.6 14.0 14.6 24.7 89 109 A K E -NP 34 69C 44 -20,-2.1 -21,-2.0 -2,-0.5 -20,-1.2 -0.827 17.8-128.5 -92.2 137.2 10.9 15.1 26.8 90 110 A L E - P 0 67C 2 -57,-2.7 -23,-0.2 -2,-0.4 -24,-0.1 -0.631 8.3-134.3 -84.5 138.6 7.7 13.5 25.5 91 111 A K S S+ 0 0 159 -25,-2.7 2,-0.3 -2,-0.3 -1,-0.1 0.849 95.6 16.2 -61.7 -37.3 4.6 15.7 25.3 92 112 A S S S- 0 0 70 -26,-0.3 -1,-0.1 -60,-0.1 2,-0.1 -0.953 100.5 -91.5-129.8 155.8 2.6 13.0 26.9 93 113 A A - 0 0 54 -2,-0.3 -60,-0.2 1,-0.1 -61,-0.1 -0.382 38.2-116.2 -68.1 140.4 3.9 10.0 28.8 94 114 A A - 0 0 6 -62,-3.2 2,-0.8 -63,-0.1 -1,-0.1 -0.432 25.5-120.8 -63.5 149.1 4.5 6.7 27.0 95 115 A S - 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