==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-MAR-03 1O3G . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.A.KATZ,K.ELROD,E.VERNER,R.L.MACKMAN,C.LUONG,W.D.SHRADER, . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9142.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 58.7 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 . 65 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 3 1.3 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 . 16 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.3 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 1 0 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 . 2 3 1 5 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 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 3 0, 0.0 2,-0.5 0, 0.0 171,-0.2 0.000 360.0 360.0 360.0 129.5 52.9 -3.7 25.4 2 17 A V B +A 171 0A 11 169,-3.0 169,-1.9 1,-0.2 123,-0.1 -0.923 360.0 8.2-109.5 130.8 52.8 -7.4 24.5 3 18 A G S S+ 0 0 47 -2,-0.5 -1,-0.2 121,-0.4 2,-0.1 0.635 102.1 117.4 75.9 17.9 55.0 -8.4 21.5 4 19 A G - 0 0 33 -3,-0.2 2,-0.3 167,-0.1 134,-0.2 -0.120 57.2-116.4-100.0-163.0 56.7 -5.0 21.1 5 20 A Y E -B 137 0B 90 132,-2.6 132,-2.9 -3,-0.1 2,-0.4 -0.879 34.5 -82.9-134.8 168.1 60.3 -4.0 21.4 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.577 36.5-147.9 -71.4 121.8 62.4 -1.8 23.6 7 22 A a - 0 0 17 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.906 34.4-116.0 -60.1 -44.9 62.0 1.8 22.3 8 23 A G > - 0 0 30 127,-0.5 3,-1.7 -3,-0.0 4,-0.3 0.013 50.4 -55.6 113.1 138.1 65.5 3.0 23.2 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.192 117.5 -10.9 -53.6 127.5 66.0 5.8 25.7 10 25 A N T 3 S+ 0 0 38 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.663 89.2 127.1 56.3 28.5 64.1 9.0 24.9 11 26 A T S < S+ 0 0 81 -3,-1.7 -2,-0.1 1,-0.3 -1,-0.1 0.518 75.6 49.7 -86.6 -6.2 63.1 8.0 21.4 12 27 A V S > S+ 0 0 9 -4,-0.3 3,-1.6 87,-0.1 -1,-0.3 -0.701 73.4 173.6-128.7 76.1 59.4 8.8 22.2 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.2 0, 0.0 38,-0.3 0.603 70.8 58.1 -69.1 -13.4 59.9 12.2 23.8 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.5 88,-0.1 2,-0.3 0.458 80.8 108.7 -94.4 -3.0 56.2 13.0 24.2 15 30 A Q E < -J 28 0C 6 -3,-1.6 36,-0.4 13,-0.2 37,-0.4 -0.556 46.5-176.1 -76.6 131.2 55.5 9.9 26.4 16 31 A V E -J 27 0C 0 11,-2.1 11,-1.1 -2,-0.3 2,-0.4 -0.877 20.9-137.5-126.0 161.6 54.8 10.6 30.0 17 32 A S E -JK 26 49C 0 32,-2.1 32,-2.7 -2,-0.3 2,-0.6 -0.962 15.5-141.2-115.0 132.3 54.1 8.3 33.0 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.1 -2,-0.4 7,-1.0 -0.866 30.6-170.3 -97.6 126.2 51.3 9.3 35.4 19 34 A N E +JK 23 47C 15 28,-2.8 28,-2.3 -2,-0.6 4,-0.2 -0.968 36.0 166.3-125.4 135.8 52.6 8.5 38.9 20 37 A S S S- 0 0 38 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.279 96.7 -48.2-136.2 42.5 51.0 8.4 42.4 21 38 A G S S+ 0 0 71 1,-0.2 2,-0.3 26,-0.1 -2,-0.1 0.413 139.0 32.5 104.4 -1.1 53.9 6.4 44.0 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-2.2 0, 0.0 2,-0.4 -0.899 100.6 -87.7-170.8 161.5 53.9 3.9 41.2 23 40 A H E +J 19 0C 32 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.670 48.4 160.3 -81.7 129.4 53.2 4.1 37.4 24 41 A F E + 0 0 33 -6,-2.1 2,-0.3 1,-0.4 151,-0.3 0.550 61.0 3.2-126.9 -17.7 49.5 3.6 36.7 25 42 A b E -J 18 0C 7 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.987 60.5-127.3-161.6 165.1 48.9 5.1 33.2 26 43 A G E +J 17 0C 1 151,-2.7 12,-0.4 -2,-0.3 2,-0.3 -0.432 26.2 177.9-106.3-177.2 50.7 6.8 30.3 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.1 -2,-0.2 2,-0.4 -0.959 24.8-112.5-171.8 176.0 49.9 10.1 28.6 28 45 A S E -JL 15 36C 1 8,-2.3 8,-2.4 -2,-0.3 2,-0.6 -0.989 18.3-131.7-129.6 136.4 51.1 12.4 25.8 29 46 A L E + L 0 35C 0 -15,-2.5 74,-2.0 -2,-0.4 6,-0.2 -0.755 27.0 173.9 -83.2 118.8 52.6 15.9 26.2 30 47 A I - 0 0 20 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.515 69.1 -9.7-106.5 -5.8 50.8 18.1 23.6 31 48 A N S S- 0 0 47 3,-1.0 3,-0.4 70,-0.1 -1,-0.2 -0.920 92.9 -75.7-168.0-179.2 52.4 21.5 24.6 32 49 A S S S+ 0 0 47 -2,-0.3 62,-2.6 1,-0.2 60,-0.1 0.615 126.1 26.8 -72.2 -9.2 54.6 22.6 27.6 33 50 A Q S S+ 0 0 61 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.429 110.0 71.6-128.2 -0.2 51.9 22.7 30.2 34 51 A W E - M 0 89C 8 -3,-0.4 -4,-2.2 55,-0.2 -3,-1.0 -0.960 48.7-173.8-127.7 142.5 49.3 20.2 29.0 35 52 A V E -LM 29 88C 0 53,-2.4 53,-2.8 -2,-0.4 2,-0.4 -0.931 14.5-146.0-124.5 146.1 49.1 16.4 28.8 36 53 A V E +LM 28 87C 0 -8,-2.4 -8,-2.3 -2,-0.3 2,-0.2 -0.948 33.0 146.9-116.5 134.1 46.3 14.3 27.2 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.1 -2,-0.4 2,-0.3 -0.718 50.6 -66.9-144.5-164.6 45.5 10.9 28.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.763 33.3-129.5 -99.8 145.6 42.4 8.7 29.2 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.842 107.2 60.7 -60.2 -36.8 39.5 9.7 31.5 40 57 A H G 3 S+ 0 0 67 1,-0.3 -1,-0.3 41,-0.1 44,-0.0 0.605 92.8 67.0 -71.2 -4.5 39.5 6.4 33.2 41 58 A b G < S+ 0 0 5 -3,-1.7 -1,-0.3 -15,-0.0 -2,-0.2 0.427 76.8 127.9 -91.1 2.7 43.1 7.1 34.4 42 59 A Y < + 0 0 122 -3,-1.7 2,-0.3 -4,-0.1 -3,-0.0 -0.315 20.8 132.0 -63.0 135.4 41.8 9.9 36.6 43 60 A K - 0 0 57 -2,-0.1 3,-0.2 0, 0.0 2,-0.2 -0.940 53.1-100.1-165.0 173.6 42.7 10.1 40.3 44 61 A S S S+ 0 0 97 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.650 95.9 48.9-102.9 164.7 44.0 12.8 42.6 45 62 A G S S+ 0 0 64 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.904 73.0 168.3 77.3 42.0 47.6 13.1 43.6 46 63 A I - 0 0 11 -3,-0.2 21,-2.0 21,-0.1 2,-0.5 -0.757 19.3-171.6 -94.9 131.7 49.0 12.8 40.1 47 64 A Q E -KN 19 66C 52 -28,-2.3 -28,-2.8 -2,-0.5 2,-0.5 -0.976 18.4-142.3-115.7 130.8 52.7 13.6 39.5 48 65 A V E -KN 18 65C 0 17,-3.4 17,-2.8 -2,-0.5 2,-0.6 -0.832 11.6-157.0 -97.1 129.5 53.5 13.6 35.7 49 65AA R E -KN 17 64C 51 -32,-2.7 -32,-2.1 -2,-0.5 3,-0.3 -0.938 12.9-177.2-118.0 115.1 56.9 12.2 34.9 50 66 A L E + N 0 63C 2 13,-2.7 13,-1.6 -2,-0.6 -34,-0.1 -0.574 59.7 31.7-101.7 161.3 58.5 13.3 31.6 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.702 83.9 151.9 60.1 27.9 61.8 12.3 30.0 52 70 A E + 0 0 12 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.517 24.5 151.8 -90.9 152.0 61.6 8.7 31.3 53 71 A D S S+ 0 0 16 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.249 82.6 33.5-135.3 -79.5 63.0 5.5 30.0 54 72 A N S > S- 0 0 21 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.730 73.1-163.0 -81.2 111.5 63.6 3.3 33.1 55 73 A I T 3 S+ 0 0 28 78,-2.4 -1,-0.2 -2,-0.8 79,-0.1 0.468 86.0 52.8 -75.9 -0.6 60.7 4.4 35.5 56 74 A N T 3 S+ 0 0 115 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.472 106.4 56.8-109.7 -5.2 62.4 2.8 38.5 57 75 A V S < S- 0 0 70 -3,-1.0 2,-0.9 76,-0.2 -4,-0.3 -0.994 74.9-134.0-127.8 132.6 65.8 4.6 38.1 58 76 A V + 0 0 115 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.739 37.4 163.1 -84.2 109.4 66.6 8.3 37.9 59 77 A E - 0 0 106 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.530 56.1 -88.8-104.9 -10.9 69.0 8.2 34.9 60 78 A G S S+ 0 0 35 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.119 102.8 67.7 110.3 152.6 68.9 11.9 34.0 61 79 A N + 0 0 65 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.243 69.2 131.8 87.8 -3.5 66.5 13.8 31.7 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.460 36.3-171.2 -78.8 150.7 63.5 13.3 34.0 63 81 A Q E -N 50 0C 36 -13,-1.6 -13,-2.7 -2,-0.1 2,-0.6 -0.973 6.5-161.5-140.7 121.9 61.2 16.1 35.0 64 82 A F E +N 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.962 18.2 172.0-109.5 115.2 58.7 15.4 37.7 65 83 A I E -N 48 0C 13 -17,-2.8 -17,-3.4 -2,-0.6 2,-0.1 -0.979 28.8-125.0-128.3 139.1 55.9 17.9 37.7 66 84 A S E -N 47 0C 48 -2,-0.4 25,-3.0 -19,-0.2 26,-0.3 -0.476 28.5-113.1 -79.9 154.9 52.6 17.9 39.7 67 85 A A E -O 90 0C 22 -21,-2.0 23,-0.3 23,-0.2 3,-0.1 -0.685 19.4-162.2 -82.5 138.2 49.3 18.2 37.9 68 86 A S E S- 0 0 79 21,-3.4 2,-0.3 1,-0.4 22,-0.2 0.813 74.5 -12.9 -91.3 -39.1 47.5 21.4 38.7 69 87 A K E -O 89 0C 86 20,-1.2 20,-3.0 2,-0.0 2,-0.4 -0.983 56.9-145.8-157.7 154.6 44.1 20.1 37.5 70 88 A S E -O 88 0C 32 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.988 12.4-156.2-125.0 135.5 42.8 17.2 35.4 71 89 A I E -O 87 0C 33 16,-3.2 16,-1.9 -2,-0.4 2,-0.3 -0.914 5.4-160.8-117.2 101.3 39.8 17.8 33.2 72 90 A V E -O 86 0C 45 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.593 39.8 -95.0 -78.4 141.5 37.8 14.6 32.4 73 91 A H > - 0 0 22 12,-2.0 3,-1.8 10,-0.3 -1,-0.1 -0.329 33.2-129.0 -57.0 133.9 35.6 15.0 29.3 74 92 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.784 106.6 47.6 -59.8 -28.1 32.1 16.0 30.7 75 93 A S T 3 S+ 0 0 77 2,-0.1 2,-0.2 8,-0.0 -2,-0.1 0.095 78.6 139.4-100.6 22.0 30.3 13.3 28.6 76 94 A Y < - 0 0 58 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.477 38.1-158.3 -67.1 135.4 32.8 10.5 29.7 77 95 A N > - 0 0 61 5,-2.1 4,-2.2 -2,-0.2 5,-0.5 -0.971 7.9-162.3-117.2 115.5 30.8 7.2 30.4 78 96 A S T 4 S+ 0 0 79 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.643 88.1 56.2 -74.7 -11.1 32.7 4.9 32.7 79 97 A N T 4 S+ 0 0 146 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.827 124.3 19.8 -88.2 -34.6 30.5 2.0 31.6 80 98 A T T 4 S- 0 0 66 -3,-0.1 -2,-0.2 2,-0.1 77,-0.1 0.616 94.8-132.3-106.6 -16.2 31.1 2.2 27.9 81 99 A L >< + 0 0 30 -4,-2.2 3,-0.7 1,-0.3 2,-0.2 0.686 48.7 159.9 68.2 25.4 34.3 4.2 28.0 82 100 A N T 3 + 0 0 34 -5,-0.5 -5,-2.1 1,-0.2 -1,-0.3 -0.591 66.3 18.8 -75.3 141.2 32.8 6.5 25.4 83 101 A N T 3 S+ 0 0 20 -2,-0.2 2,-1.9 -7,-0.2 -10,-0.3 0.908 79.7 173.7 62.7 48.2 34.7 9.9 25.5 84 102 A D < + 0 0 0 -3,-0.7 2,-0.3 75,-0.2 -1,-0.2 -0.503 32.5 114.0 -86.0 74.4 37.7 8.3 27.3 85 103 A I - 0 0 0 -2,-1.9 -12,-2.0 -47,-0.3 2,-0.3 -0.989 37.7-179.3-144.0 147.5 39.9 11.4 27.2 86 104 A M E -MO 37 72C 0 -49,-2.1 -49,-2.7 -2,-0.3 2,-0.4 -0.990 16.8-145.4-147.2 145.7 41.3 13.7 29.9 87 105 A L E -MO 36 71C 0 -16,-1.9 -16,-3.2 -2,-0.3 2,-0.4 -0.908 13.0-160.8-113.0 141.7 43.5 16.8 29.8 88 106 A I E -MO 35 70C 0 -53,-2.8 -53,-2.4 -2,-0.4 2,-0.4 -0.995 6.4-150.4-124.2 130.2 46.0 17.4 32.7 89 107 A K E -MO 34 69C 46 -20,-3.0 -21,-3.4 -2,-0.4 -20,-1.2 -0.844 19.2-131.2-100.6 136.7 47.4 20.9 33.3 90 108 A L E - O 0 67C 1 -57,-3.0 -23,-0.2 -2,-0.4 3,-0.1 -0.605 11.2-126.8 -87.6 148.4 50.9 20.9 34.8 91 109 A K S S+ 0 0 138 -25,-3.0 2,-0.3 -2,-0.2 -1,-0.1 0.881 96.8 10.5 -61.4 -44.2 51.8 23.1 37.8 92 110 A S S S- 0 0 64 -26,-0.3 2,-0.1 -60,-0.1 -1,-0.1 -0.920 95.7 -94.6-131.6 160.9 54.8 24.6 35.9 93 111 A A - 0 0 51 -2,-0.3 -60,-0.2 1,-0.1 2,-0.2 -0.438 39.4-118.5 -75.9 155.5 55.7 24.3 32.3 94 112 A A - 0 0 8 -62,-2.6 2,-0.7 -2,-0.1 -1,-0.1 -0.573 22.9-113.4 -89.1 155.3 58.1 21.6 31.3 95 113 A S - 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