==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-JUL-08 3DWE . COMPND 2 MOLECULE: PROTEINASE K; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITIRACHIUM ALBUM; . AUTHOR E.PECHKOVA,S.K.TRIPATHI,C.NICOLINI . 279 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10276.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 6.1 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 . 3 1.1 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-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 . 21 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 60 21.5 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 1 0 1 0 1 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 1 2 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 PARALLEL BRIDGES PER LADDER . 1 3 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 0 0 0 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 1 X A 0 0 31 0, 0.0 24,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 151.3 -9.4 12.7 -17.7 2 2 X A E -A 24 0A 65 22,-0.2 2,-0.6 277,-0.0 22,-0.2 -0.996 360.0-166.6-132.6 127.1 -7.6 10.4 -15.2 3 3 X Q E > -A 23 0A 29 20,-2.7 20,-2.3 -2,-0.4 3,-0.6 -0.942 20.1-148.9-109.9 107.6 -6.1 11.4 -11.9 4 4 X T T 3 S+ 0 0 98 -2,-0.6 18,-0.2 1,-0.2 -2,-0.0 -0.401 75.6 17.2 -76.5 155.9 -3.8 8.6 -10.6 5 5 X N T 3 S+ 0 0 139 1,-0.1 -1,-0.2 -2,-0.1 17,-0.2 0.869 88.4 168.7 50.0 42.7 -3.4 7.9 -6.9 6 6 X A < - 0 0 9 15,-2.5 -1,-0.1 -3,-0.6 76,-0.1 -0.393 48.0 -79.9 -75.2 157.9 -6.5 9.9 -6.1 7 7 X P >> - 0 0 20 0, 0.0 4,-1.9 0, 0.0 3,-0.8 -0.316 48.9-111.9 -54.0 145.5 -8.1 9.9 -2.7 8 8 X W H 3> S+ 0 0 25 1,-0.3 4,-2.4 199,-0.2 12,-0.2 0.825 114.6 58.1 -55.4 -34.6 -10.2 6.7 -2.4 9 9 X G H 3> S+ 0 0 1 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.873 105.6 48.1 -66.2 -38.7 -13.5 8.5 -2.4 10 10 X L H <> S+ 0 0 0 -3,-0.8 4,-0.9 2,-0.2 14,-0.3 0.943 113.0 48.3 -65.1 -47.2 -12.8 10.2 -5.7 11 11 X A H >< S+ 0 0 0 -4,-1.9 3,-0.7 1,-0.2 -2,-0.2 0.898 110.6 53.5 -57.9 -38.5 -11.8 6.9 -7.3 12 12 X R H >< S+ 0 0 5 -4,-2.4 3,-1.7 -5,-0.2 -1,-0.2 0.897 101.5 57.6 -64.8 -41.1 -15.0 5.4 -5.8 13 13 X I H 3< S+ 0 0 0 -4,-1.9 262,-3.1 1,-0.3 263,-0.3 0.684 111.7 41.8 -67.8 -17.6 -17.3 8.0 -7.3 14 14 X S T << S+ 0 0 8 -4,-0.9 2,-0.4 -3,-0.7 -1,-0.3 0.127 105.3 86.5-111.9 21.4 -16.1 7.1 -10.8 15 15 X S < - 0 0 14 -3,-1.7 242,-0.1 1,-0.1 261,-0.1 -0.943 61.8-152.2-128.6 144.6 -16.0 3.3 -10.4 16 16 X T S S+ 0 0 95 -2,-0.4 -1,-0.1 1,-0.1 -4,-0.1 0.463 91.6 42.5 -81.3 -4.6 -18.4 0.4 -10.6 17 17 X S S S- 0 0 53 -5,-0.1 3,-0.4 240,-0.0 -3,-0.1 -0.995 80.4-119.7-141.7 149.6 -16.2 -1.3 -8.0 18 18 X P S S+ 0 0 57 0, 0.0 168,-0.1 0, 0.0 167,-0.1 -0.317 84.8 56.7 -72.4 167.4 -14.4 -0.6 -4.7 19 19 X G S S+ 0 0 73 166,-0.4 2,-0.3 1,-0.3 167,-0.1 0.657 74.7 114.3 89.0 18.7 -10.6 -1.0 -4.4 20 20 X T - 0 0 61 -3,-0.4 -1,-0.3 -12,-0.2 -9,-0.1 -0.767 47.2-157.6-117.2 169.2 -9.3 1.3 -7.2 21 21 X S + 0 0 59 -2,-0.3 -15,-2.5 -10,-0.1 2,-0.5 0.280 59.0 91.5-134.2 8.9 -7.3 4.4 -7.0 22 22 X T - 0 0 23 -17,-0.2 2,-0.5 -18,-0.2 -18,-0.2 -0.941 60.1-145.3-112.8 130.7 -7.7 6.5 -10.2 23 23 X Y E -A 3 0A 0 -20,-2.3 -20,-2.7 -2,-0.5 2,-0.4 -0.848 14.7-164.2 -94.4 123.7 -10.4 9.1 -10.5 24 24 X Y E +A 2 0A 96 -2,-0.5 2,-0.3 -14,-0.3 -22,-0.2 -0.937 21.0 150.2-110.4 131.8 -11.9 9.4 -14.0 25 25 X Y - 0 0 29 -24,-1.8 2,-0.2 -2,-0.4 -11,-0.0 -0.995 50.3 -89.2-157.9 152.4 -14.0 12.5 -15.0 26 26 X D > - 0 0 49 -2,-0.3 3,-2.0 1,-0.1 4,-0.1 -0.470 40.1-123.5 -65.0 134.8 -15.0 14.6 -17.9 27 27 X E T 3 S+ 0 0 103 1,-0.3 -1,-0.1 -2,-0.2 0, 0.0 0.674 103.8 79.3 -55.4 -23.7 -12.4 17.4 -18.4 28 28 X S T > S- 0 0 40 1,-0.1 3,-2.5 2,-0.1 -1,-0.3 0.864 75.0-174.8 -56.5 -36.3 -15.2 20.1 -18.1 29 29 X A T < - 0 0 0 -3,-2.0 58,-3.0 1,-0.3 59,-0.4 0.731 65.4 -53.2 54.7 35.1 -14.9 19.4 -14.4 30 30 X G T > S+ 0 0 0 206,-0.4 3,-2.1 1,-0.2 -1,-0.3 0.610 84.2 167.3 76.9 11.2 -17.7 21.6 -13.2 31 31 X Q T < + 0 0 128 -3,-2.5 -1,-0.2 1,-0.3 57,-0.2 -0.353 67.7 23.6 -58.6 135.4 -16.5 24.7 -15.0 32 32 X G T 3 S+ 0 0 24 55,-0.5 93,-2.8 1,-0.4 94,-0.6 0.396 104.4 102.0 88.1 -4.7 -19.3 27.4 -15.1 33 33 X S E < -b 126 0B 1 -3,-2.1 56,-1.7 92,-0.2 -1,-0.4 -0.596 58.3-146.5 -99.8 169.1 -21.0 25.9 -12.0 34 34 X a E -bc 127 89B 0 92,-1.8 94,-2.3 -2,-0.2 2,-0.4 -0.998 6.6-163.5-136.8 142.7 -20.9 27.3 -8.4 35 35 X V E -bc 128 90B 0 54,-2.8 56,-2.4 -2,-0.3 2,-0.4 -0.987 8.8-151.9-128.2 123.4 -20.9 25.5 -5.1 36 36 X Y E -bc 129 91B 0 92,-2.9 94,-3.1 -2,-0.4 2,-0.6 -0.783 6.4-156.1 -87.3 132.4 -21.7 27.3 -1.8 37 37 X V E -bc 130 92B 0 54,-2.7 56,-2.4 -2,-0.4 2,-0.8 -0.946 5.7-163.8-111.5 108.9 -20.0 25.7 1.2 38 38 X I E + c 0 93B 0 92,-2.2 94,-0.5 -2,-0.6 56,-0.2 -0.841 51.8 83.9-100.2 104.9 -22.1 26.7 4.3 39 39 X D E S- c 0 94B 1 54,-2.2 57,-2.2 -2,-0.8 56,-1.4 -0.596 97.5 -31.7-169.5-147.0 -19.8 25.9 7.1 40 40 X T S S- 0 0 0 1,-0.4 26,-0.4 54,-0.2 27,-0.2 0.360 98.3 -93.7 -83.9 4.7 -16.9 27.3 9.2 41 41 X G - 0 0 0 52,-0.4 -1,-0.4 -4,-0.2 2,-0.3 -0.619 38.0 -92.0 110.8-177.0 -15.6 29.2 6.1 42 42 X I - 0 0 4 21,-0.5 2,-1.6 -2,-0.2 3,-0.1 -0.986 20.0-129.6-140.0 130.3 -13.0 28.4 3.4 43 43 X E > - 0 0 41 -2,-0.3 3,-1.9 1,-0.2 6,-0.2 -0.627 30.4-175.4 -76.3 88.6 -9.3 29.2 3.4 44 44 X A T 3 S+ 0 0 35 -2,-1.6 7,-0.5 1,-0.3 9,-0.3 0.764 73.6 65.4 -63.2 -26.1 -9.4 30.8 -0.0 45 45 X S T 3 S+ 0 0 101 -3,-0.1 -1,-0.3 5,-0.1 5,-0.1 0.555 70.8 121.4 -73.8 -8.8 -5.6 31.3 -0.2 46 46 X H X> - 0 0 9 -3,-1.9 3,-2.4 1,-0.2 4,-0.5 -0.381 68.3-133.9 -59.0 125.5 -5.0 27.6 -0.1 47 47 X P G >4 S+ 0 0 105 0, 0.0 3,-1.2 0, 0.0 -1,-0.2 0.805 101.9 70.2 -50.5 -30.6 -3.0 26.7 -3.3 48 48 X E G 34 S+ 0 0 18 1,-0.2 32,-2.5 2,-0.1 33,-0.1 0.701 94.1 55.0 -61.5 -20.6 -5.4 23.8 -3.8 49 49 X F G X4 S- 0 0 0 -3,-2.4 3,-2.6 30,-0.2 -1,-0.2 0.626 90.1-150.8 -90.5 -15.1 -8.2 26.2 -4.7 50 50 X E T << - 0 0 100 -3,-1.2 -2,-0.1 -4,-0.5 -5,-0.1 0.768 67.8 -56.7 56.6 30.7 -6.3 28.0 -7.5 51 51 X G T 3 S+ 0 0 63 -7,-0.5 -1,-0.3 -5,-0.4 -6,-0.1 0.478 116.6 110.8 80.7 1.3 -8.1 31.2 -6.9 52 52 X R < + 0 0 23 -3,-2.6 38,-2.9 -8,-0.1 2,-0.3 0.474 62.5 75.5 -87.9 -3.8 -11.5 29.6 -7.5 53 53 X A E +d 90 0B 5 -9,-0.3 2,-0.3 36,-0.2 38,-0.2 -0.845 53.6 164.5-108.3 147.9 -12.6 29.9 -3.9 54 54 X Q E -d 91 0B 100 36,-1.7 38,-2.8 -2,-0.3 2,-0.4 -0.976 36.6-118.5-154.1 147.1 -13.8 33.1 -2.1 55 55 X M E +d 92 0B 42 -2,-0.3 38,-0.2 36,-0.2 3,-0.1 -0.746 30.3 172.3 -80.3 133.3 -15.6 34.0 1.1 56 56 X V E + 0 0 27 36,-2.7 2,-0.3 -2,-0.4 37,-0.2 0.544 60.5 14.4-116.5 -14.2 -18.8 35.8 0.4 57 57 X K E +d 93 0B 76 35,-1.3 37,-2.9 6,-0.1 -1,-0.3 -0.961 50.8 176.8-162.9 141.1 -20.4 36.0 3.9 58 58 X T E -d 94 0B 37 -2,-0.3 37,-0.1 35,-0.2 5,-0.1 -0.978 19.5-161.0-140.0 156.2 -19.8 35.6 7.6 59 59 X Y S S+ 0 0 70 35,-1.4 2,-0.2 -2,-0.3 36,-0.1 0.217 76.2 69.3-112.6 10.1 -21.9 36.1 10.7 60 60 X Y S S- 0 0 31 2,-0.4 -2,-0.1 34,-0.2 34,-0.1 -0.582 103.4 -83.9-124.1-179.0 -18.9 36.4 13.0 61 61 X Y S S+ 0 0 234 -2,-0.2 2,-0.3 2,-0.1 -3,-0.0 0.719 112.1 23.0 -65.3 -19.5 -16.0 38.8 13.6 62 62 X S - 0 0 54 2,-0.1 -2,-0.4 1,-0.1 -3,-0.2 -0.957 59.9-141.8-141.8 159.1 -14.1 37.2 10.8 63 63 X S + 0 0 51 -2,-0.3 -21,-0.5 -5,-0.1 -6,-0.1 0.414 68.6 119.1 -95.3 -1.8 -14.6 35.3 7.6 64 64 X R S S- 0 0 63 -23,-0.1 2,-1.1 1,-0.1 -2,-0.1 -0.377 70.5-125.5 -65.4 137.5 -11.5 33.2 8.3 65 65 X D + 0 0 9 1,-0.2 -24,-0.1 -23,-0.1 -1,-0.1 -0.768 35.8 169.9 -80.1 99.4 -11.9 29.5 8.7 66 66 X G S S+ 0 0 38 -2,-1.1 -1,-0.2 -26,-0.4 -25,-0.1 0.255 73.0 49.0 -93.1 10.8 -10.2 29.1 12.1 67 67 X N S S- 0 0 46 -27,-0.2 146,-0.1 30,-0.0 -1,-0.1 0.782 89.2-137.4-111.4 -55.8 -11.4 25.5 12.4 68 68 X G S > S+ 0 0 0 144,-0.1 4,-2.5 -28,-0.1 5,-0.2 -0.049 76.0 100.7 117.7 -29.2 -10.6 23.7 9.1 69 69 X H H > S+ 0 0 31 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.918 84.5 46.7 -61.6 -42.0 -13.8 21.7 8.7 70 70 X G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.886 112.6 51.1 -63.1 -39.9 -15.2 24.1 6.0 71 71 X T H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 140,-0.3 0.884 109.8 50.1 -64.4 -39.4 -11.9 24.1 4.2 72 72 X H H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 139,-0.4 0.952 112.4 46.2 -63.8 -50.1 -11.9 20.3 4.2 73 73 X C H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 3,-0.2 0.924 111.8 51.4 -58.3 -46.6 -15.4 20.1 2.8 74 74 X A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.874 106.7 55.9 -58.6 -37.9 -14.7 22.8 0.2 75 75 X G H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.876 105.7 49.9 -62.8 -38.4 -11.6 20.8 -0.8 76 76 X T H < S+ 0 0 1 -4,-1.7 8,-2.2 -3,-0.2 -1,-0.2 0.858 113.1 48.1 -70.8 -33.4 -13.7 17.7 -1.5 77 77 X V H < S- 0 0 0 -4,-1.9 8,-3.0 6,-0.2 -2,-0.2 0.966 137.9 -12.8 -64.5 -51.6 -16.1 19.7 -3.6 78 78 X G H < S+ 0 0 0 -4,-2.6 -3,-0.2 5,-0.2 -2,-0.2 0.314 81.3 131.1-148.9 11.4 -13.6 21.5 -5.7 79 79 X S X - 0 0 0 -4,-2.0 4,-1.5 -5,-0.3 -30,-0.2 -0.386 62.3-116.0 -69.3 156.4 -9.9 21.4 -4.9 80 80 X R T 4 S+ 0 0 140 -32,-2.5 -1,-0.1 1,-0.2 6,-0.1 0.898 109.5 21.3 -59.5 -43.5 -7.5 20.5 -7.7 81 81 X T T 4 S+ 0 0 37 -33,-0.1 -1,-0.2 1,-0.1 5,-0.1 0.857 135.1 32.4 -93.2 -40.6 -6.2 17.3 -6.0 82 82 X Y T 4 S+ 0 0 37 -76,-0.1 2,-0.2 -34,-0.1 -2,-0.2 0.432 98.7 100.8-102.6 0.5 -8.9 16.4 -3.5 83 83 X G < - 0 0 0 -4,-1.5 3,-0.3 1,-0.1 -6,-0.2 -0.604 57.9-150.8-101.2 151.7 -12.0 17.6 -5.3 84 84 X V S S+ 0 0 0 -8,-2.2 2,-0.7 1,-0.2 -6,-0.2 0.900 100.0 38.2 -73.4 -46.8 -14.8 16.1 -7.4 85 85 X A S > S- 0 0 0 -8,-3.0 3,-1.5 -9,-0.2 -1,-0.2 -0.823 72.9-177.1-113.4 88.2 -15.4 19.2 -9.5 86 86 X K T 3 S+ 0 0 9 -2,-0.7 -56,-0.2 -3,-0.3 -1,-0.1 0.498 78.2 41.2 -76.3 -4.4 -12.0 20.6 -10.1 87 87 X K T 3 S+ 0 0 79 -58,-3.0 -55,-0.5 2,-0.1 -1,-0.3 0.265 85.8 118.0-123.4 9.5 -13.0 23.7 -12.1 88 88 X T < - 0 0 0 -3,-1.5 2,-0.4 -59,-0.4 -54,-0.2 -0.294 67.1-114.0 -70.5 160.5 -16.1 24.8 -10.1 89 89 X Q E -c 34 0B 69 -56,-1.7 -54,-2.8 -59,-0.3 2,-0.5 -0.853 29.8-149.0 -93.5 133.8 -16.3 28.2 -8.3 90 90 X L E -cd 35 53B 0 -38,-2.9 -36,-1.7 -2,-0.4 2,-0.5 -0.904 11.3-169.2-111.0 130.0 -16.5 27.9 -4.5 91 91 X F E -cd 36 54B 9 -56,-2.4 -54,-2.7 -2,-0.5 2,-0.4 -0.973 12.3-147.3-120.4 121.3 -18.3 30.4 -2.3 92 92 X G E -cd 37 55B 0 -38,-2.8 -36,-2.7 -2,-0.5 -35,-1.3 -0.739 13.4-175.6 -93.0 132.5 -17.8 30.2 1.5 93 93 X V E -cd 38 57B 0 -56,-2.4 -54,-2.2 -2,-0.4 2,-1.3 -0.967 17.0-149.4-124.8 109.5 -20.6 31.2 3.9 94 94 X K E +cd 39 58B 5 -37,-2.9 -35,-1.4 -2,-0.5 -54,-0.2 -0.667 40.7 144.5 -88.0 91.3 -19.4 31.1 7.5 95 95 X V + 0 0 0 -56,-1.4 2,-0.4 -2,-1.3 -55,-0.2 0.528 61.1 69.2 -96.2 -12.5 -22.5 30.1 9.6 96 96 X L S S- 0 0 8 -57,-2.2 6,-0.2 -3,-0.2 -57,-0.1 -0.896 79.6-130.7-109.6 138.7 -20.3 28.1 12.0 97 97 X D > - 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