==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-JAN-12 3VEQ . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR U.SEN,S.MAJUMDER,S.KHAMRUI,J.DASGUPTA . 398 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16005.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 131 32.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 44 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 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 . 11 3 4 7 5 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 0 1 0 0 0 0 0 1 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 B I > 0 0 1 0, 0.0 2,-0.6 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 118.1 8.8 8.4 10.5 2 17 B V B 3 +A 171 0A 7 169,-3.8 169,-2.4 1,-0.2 123,-0.1 -0.822 360.0 3.2 -97.5 124.1 10.3 9.2 7.1 3 18 B G T 3 S+ 0 0 36 121,-0.7 -1,-0.2 -2,-0.6 2,-0.1 0.759 103.5 112.5 79.3 25.0 7.9 10.5 4.5 4 19 B G < - 0 0 31 -3,-0.5 2,-0.3 167,-0.1 134,-0.2 -0.063 58.7-110.7-106.4-150.6 4.8 10.7 6.6 5 20 B Y E -B 137 0B 100 132,-2.6 132,-4.1 -2,-0.1 2,-0.4 -0.959 36.2 -80.1-145.9 162.5 2.7 13.5 8.0 6 21 B T E -B 136 0B 70 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.506 39.6-151.3 -65.2 118.9 1.8 15.2 11.2 7 22 B a - 0 0 18 128,-2.3 -1,-0.2 -2,-0.4 129,-0.1 0.942 36.8-112.0 -56.1 -54.0 -0.8 13.0 12.8 8 23 B G > - 0 0 24 127,-0.5 3,-2.0 -3,-0.1 4,-0.3 -0.089 45.1 -58.5 120.8 138.9 -2.6 15.7 14.6 9 24 B A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.233 118.6 -11.6 -52.3 118.5 -2.8 16.1 18.4 10 25 B N T 3 S+ 0 0 29 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.730 93.3 126.5 63.0 26.6 -4.3 13.1 20.1 11 26 B T S < S+ 0 0 81 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.515 74.9 48.2 -88.4 -7.1 -5.4 11.5 16.9 12 27 B V S > S+ 0 0 9 -4,-0.3 3,-2.6 87,-0.1 -1,-0.3 -0.576 75.1 176.6-130.3 64.7 -3.6 8.3 17.7 13 28 B P T 3 S+ 0 0 33 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.553 73.6 55.4 -46.3 -20.2 -4.9 7.9 21.3 14 29 B Y T 3 S+ 0 0 27 86,-0.2 15,-2.5 88,-0.1 2,-0.3 0.542 80.0 110.2 -96.1 -9.1 -3.2 4.6 21.9 15 30 B Q E < -K 28 0C 5 -3,-2.6 37,-0.5 13,-0.2 36,-0.4 -0.499 47.9-173.6 -70.5 130.3 0.3 5.8 21.1 16 31 B V E -K 27 0C 0 11,-2.0 11,-1.2 -2,-0.3 2,-0.5 -0.868 19.0-141.4-124.7 158.4 2.7 6.0 24.1 17 32 B S E -KL 26 49C 1 32,-1.9 32,-2.3 -2,-0.3 2,-0.6 -0.982 13.3-142.8-120.2 124.1 6.2 7.3 24.6 18 33 B L E -KL 25 48C 0 7,-3.1 6,-2.1 -2,-0.5 7,-1.0 -0.787 26.1-164.5 -88.1 122.2 8.5 5.4 26.9 19 34 B N E +KL 23 47C 14 28,-3.2 28,-2.8 -2,-0.6 4,-0.2 -0.886 30.8 169.9-116.0 139.6 10.6 8.0 28.8 20 35 B S S S- 0 0 20 2,-2.0 3,-0.1 -2,-0.4 26,-0.1 -0.367 95.2 -48.2-137.5 51.2 13.8 7.6 30.8 21 36 B G S S+ 0 0 71 26,-0.1 2,-0.3 204,-0.0 -2,-0.1 0.056 140.4 27.1 100.1 -19.7 14.6 11.3 31.3 22 37 B Y S S- 0 0 75 -4,-0.1 -2,-2.0 0, 0.0 2,-0.2 -0.963 102.6 -80.1-164.5 155.9 13.9 11.6 27.6 23 38 B H E +K 19 0C 21 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.461 50.2 157.0 -66.1 127.5 11.9 9.8 24.9 24 39 B F E + 0 0 0 -6,-2.1 267,-0.6 1,-0.4 2,-0.3 0.553 60.7 3.4-126.8 -15.9 13.7 6.7 23.7 25 40 B b E -K 18 0C 0 -7,-1.0 -7,-3.1 265,-0.1 -1,-0.4 -0.986 61.4-122.2-164.2 162.2 10.9 4.5 22.2 26 41 B G E -K 17 0C 2 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.350 26.8-178.6 -99.4-176.6 7.2 4.3 21.4 27 42 B G E -K 16 0C 0 -11,-1.2 -11,-2.0 10,-0.1 2,-0.4 -0.954 23.7-113.0-168.3 176.3 4.7 1.7 22.7 28 43 B S E -KM 15 36C 1 8,-2.8 8,-2.9 -2,-0.3 2,-0.5 -0.986 18.9-135.2-132.2 124.4 1.0 0.8 22.3 29 44 B L E + M 0 35C 1 -15,-2.5 74,-2.7 -2,-0.4 6,-0.2 -0.655 25.9 171.9 -77.2 120.1 -1.6 1.0 25.1 30 45 B I - 0 0 18 4,-2.3 2,-0.3 -2,-0.5 -1,-0.2 0.575 66.8 -13.4-104.3 -15.7 -3.7 -2.2 25.0 31 46 B N S S- 0 0 48 3,-1.2 3,-0.4 70,-0.1 -1,-0.3 -0.956 86.1 -75.4-168.9 176.2 -5.7 -1.6 28.2 32 47 B S S S+ 0 0 37 -2,-0.3 62,-2.3 1,-0.2 60,-0.1 0.733 128.5 28.3 -56.4 -24.3 -5.7 0.7 31.3 33 48 B Q S S+ 0 0 74 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.546 110.4 68.1-116.1 -9.0 -2.8 -1.2 32.9 34 49 B W E - N 0 89C 3 -3,-0.4 -4,-2.3 55,-0.2 -3,-1.2 -0.937 47.8-171.9-126.2 141.0 -0.7 -2.6 30.1 35 50 B V E -MN 29 88C 0 53,-3.1 53,-3.3 -2,-0.4 2,-0.5 -0.942 13.9-147.1-122.1 140.3 1.6 -1.3 27.3 36 51 B V E +MN 28 87C 1 -8,-2.9 -8,-2.8 -2,-0.4 51,-0.2 -0.922 33.3 145.4-108.8 131.2 3.1 -3.2 24.5 37 52 B S E - N 0 86C 0 49,-3.2 49,-2.5 -2,-0.5 2,-0.2 -0.702 50.2 -64.1-143.1-165.2 6.6 -2.1 23.2 38 53 B A > - 0 0 0 -12,-0.4 3,-0.8 47,-0.3 47,-0.2 -0.640 31.1-136.2 -91.7 149.8 9.8 -3.6 21.7 39 54 B A G > S+ 0 0 2 1,-0.2 3,-2.1 -2,-0.2 -1,-0.1 0.858 106.4 61.2 -71.4 -35.7 12.0 -5.9 23.8 40 55 B H G 3 S+ 0 0 8 1,-0.3 -1,-0.2 41,-0.1 255,-0.2 0.575 94.6 66.3 -68.9 -3.5 15.0 -4.1 22.5 41 56 B b G < S+ 0 0 0 -3,-0.8 -1,-0.3 253,-0.1 -2,-0.2 0.263 73.4 137.5 -98.2 12.6 13.5 -1.1 24.2 42 57 B Y < + 0 0 87 -3,-2.1 2,-0.3 253,-0.1 253,-0.2 -0.332 18.9 153.1 -62.6 138.9 14.0 -2.6 27.6 43 58 B K > - 0 0 0 183,-0.0 3,-0.5 -2,-0.0 2,-0.2 -0.949 42.4-113.7-159.1 150.4 15.2 -0.3 30.3 44 59 B S T 3 S+ 0 0 70 181,-0.4 0, 0.0 -2,-0.3 0, 0.0 -0.625 96.9 26.6 -87.8 151.6 14.8 -0.2 34.1 45 60 B G T 3 S+ 0 0 61 -2,-0.2 -1,-0.2 1,-0.2 2,-0.2 0.824 80.8 179.3 68.6 34.0 12.8 2.6 35.6 46 61 B I < - 0 0 1 -3,-0.5 21,-2.2 -26,-0.1 2,-0.5 -0.467 17.9-153.8 -72.0 135.1 10.7 3.4 32.6 47 62 B Q E -LO 19 66C 64 -28,-2.8 -28,-3.2 19,-0.2 2,-0.5 -0.943 12.0-144.8-108.8 123.9 8.1 6.2 32.8 48 63 B V E -LO 18 65C 0 17,-3.5 17,-3.2 -2,-0.5 2,-0.6 -0.780 10.9-161.2 -92.5 128.3 5.2 5.7 30.5 49 64 B R E -LO 17 64C 43 -32,-2.3 -32,-1.9 -2,-0.5 3,-0.3 -0.929 9.8-175.9-116.4 113.2 3.7 8.9 29.0 50 65 B L E + O 0 63C 2 13,-2.7 13,-1.6 -2,-0.6 -34,-0.1 -0.589 62.2 34.0-100.3 163.2 0.2 8.8 27.5 51 66 B G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.776 83.1 156.2 64.4 27.5 -1.7 11.5 25.7 52 67 B E + 0 0 11 -37,-0.5 -42,-0.4 -3,-0.3 -1,-0.2 -0.545 20.0 145.0 -88.3 149.5 1.4 12.9 24.1 53 68 B D S S+ 0 0 14 1,-0.4 2,-0.9 4,-0.2 82,-0.3 0.256 80.8 35.5-137.8 -71.4 1.8 15.0 20.9 54 69 B N S S- 0 0 29 80,-0.2 3,-0.4 3,-0.2 -1,-0.4 -0.820 73.9-168.1 -87.1 108.6 4.6 17.5 21.5 55 70 B I S S+ 0 0 28 78,-2.4 -1,-0.2 -2,-0.9 79,-0.1 0.626 77.4 63.3 -76.1 -11.9 6.9 15.3 23.6 56 71 B N S S+ 0 0 106 77,-0.4 2,-0.3 1,-0.1 -1,-0.2 0.795 108.6 30.1 -81.8 -29.0 9.1 18.2 24.6 57 72 B V S S- 0 0 84 -3,-0.4 2,-0.3 76,-0.2 -4,-0.2 -0.942 82.6-104.2-135.5 155.7 6.5 20.2 26.5 58 73 B V + 0 0 107 -2,-0.3 -3,-0.1 1,-0.1 -6,-0.0 -0.571 30.6 175.5 -77.5 131.7 3.3 19.7 28.6 59 74 B E - 0 0 93 -2,-0.3 -1,-0.1 -5,-0.1 -7,-0.0 0.360 54.3 -97.0-118.1 1.9 0.1 20.5 26.8 60 75 B G S S+ 0 0 62 0, 0.0 -2,-0.1 0, 0.0 -9,-0.0 0.186 107.7 73.4 105.4 -18.2 -2.6 19.4 29.3 61 76 B N + 0 0 65 -10,-0.3 -9,-0.1 38,-0.0 38,-0.0 0.396 67.0 112.1-112.3 4.1 -3.5 15.9 28.2 62 77 B E - 0 0 28 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.312 46.2-160.0 -76.3 159.9 -0.5 13.8 29.2 63 78 B Q E -O 50 0C 37 -13,-1.6 -13,-2.7 2,-0.0 2,-0.6 -0.964 7.1-156.6-139.8 117.6 -0.5 11.2 31.9 64 79 B F E +O 49 0C 86 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.902 19.4 173.6-101.4 118.5 2.9 10.2 33.3 65 80 B I E -O 48 0C 18 -17,-3.2 -17,-3.5 -2,-0.6 -2,-0.0 -0.979 26.4-131.6-134.4 124.7 2.9 6.8 34.9 66 81 B S E -O 47 0C 48 -2,-0.4 25,-2.1 -19,-0.3 2,-0.4 -0.297 27.5-117.6 -67.1 149.4 5.8 4.8 36.2 67 82 B A E -P 90 0C 14 -21,-2.2 23,-0.2 23,-0.2 -22,-0.1 -0.765 24.8-175.6 -92.2 134.5 6.2 1.1 35.1 68 83 B S E S+ 0 0 60 21,-2.5 2,-0.3 -2,-0.4 22,-0.2 0.714 75.0 22.9 -98.7 -27.3 6.0 -1.5 37.9 69 84 B K E -P 89 0C 81 20,-1.2 20,-2.8 154,-0.1 2,-0.5 -0.990 57.7-171.6-143.1 131.8 6.8 -4.5 35.7 70 85 B S E -P 88 0C 36 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.942 13.3-168.9-125.0 106.4 8.6 -4.8 32.3 71 86 B I E -P 87 0C 41 16,-2.9 16,-2.4 -2,-0.5 2,-0.4 -0.834 4.7-161.3-107.4 104.9 8.4 -8.2 30.8 72 87 B V E -P 86 0C 42 -2,-0.7 14,-0.2 14,-0.2 4,-0.1 -0.635 40.1 -94.2 -80.7 130.5 10.6 -9.0 27.9 73 88 B H > - 0 0 26 12,-2.2 3,-2.2 -2,-0.4 -1,-0.1 -0.158 33.8-125.5 -45.1 131.4 9.5 -12.0 25.8 74 89 B P T 3 S+ 0 0 106 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.802 108.1 51.6 -51.4 -33.6 11.4 -15.1 27.1 75 90 B S T 3 S+ 0 0 70 2,-0.1 -2,-0.1 8,-0.0 7,-0.1 0.271 75.3 142.9 -92.4 12.8 12.7 -15.9 23.7 76 91 B Y < - 0 0 56 -3,-2.2 2,-0.5 9,-0.1 7,-0.2 -0.294 28.8-170.8 -56.3 128.2 14.1 -12.5 22.9 77 92 B N B >> -Q 82 0D 31 5,-2.1 4,-1.4 1,-0.1 5,-0.7 -0.885 11.2-169.6-126.3 98.5 17.3 -12.8 20.9 78 93 B S T 45S+ 0 0 23 -2,-0.5 220,-0.6 2,-0.2 -1,-0.1 0.672 86.3 57.4 -61.1 -17.9 19.1 -9.4 20.6 79 94 B N T 45S+ 0 0 29 218,-0.2 219,-0.2 1,-0.1 -1,-0.2 0.982 117.3 27.9 -75.5 -61.8 21.4 -11.0 18.0 80 95 B T T 45S- 0 0 33 284,-0.1 -2,-0.2 2,-0.1 -1,-0.1 0.427 101.1-127.5 -80.0 -1.9 18.9 -12.2 15.5 81 96 B L T <5 + 0 0 17 -4,-1.4 3,-0.5 1,-0.2 -3,-0.2 0.571 59.5 148.7 67.5 7.3 16.4 -9.5 16.4 82 97 B N B < +Q 77 0D 30 -5,-0.7 -5,-2.1 1,-0.2 -1,-0.2 -0.430 54.5 17.7 -79.1 147.7 13.8 -12.3 16.9 83 98 B N S S+ 0 0 19 -7,-0.2 2,-1.7 1,-0.2 -1,-0.2 0.912 74.4 176.5 60.2 47.0 10.9 -12.1 19.4 84 99 B D + 0 0 2 -3,-0.5 2,-0.3 75,-0.2 -1,-0.2 -0.583 31.6 113.7 -85.6 78.4 11.2 -8.4 19.7 85 100 B I - 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