==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-JUN-07 2Z56 . COMPND 2 MOLECULE: TK-SUBTILISIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS KODAKARENSIS; . AUTHOR M.A.PULIDO,S.TANAKA,C.SRINGIEW,D.J.YOU,H.MATSUMURA,Y.KOGA,K. . 383 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13856.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 4 1.0 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 . 35 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 20.4 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+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 2 1 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 4 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 0 PARALLEL BRIDGES PER LADDER . 6 1 1 1 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 . 1 1 1 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 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 81 A Q 0 0 125 0, 0.0 3,-0.1 0, 0.0 235,-0.1 0.000 360.0 360.0 360.0 131.9 34.9 6.1 26.0 2 82 A P - 0 0 72 0, 0.0 87,-1.8 0, 0.0 3,-0.1 -0.341 360.0 -91.0 -76.4 160.3 32.3 4.4 28.3 3 83 A A B -A 88 0A 84 85,-0.2 85,-0.3 1,-0.1 2,-0.1 -0.373 56.8 -87.8 -67.0 152.7 31.1 0.9 27.7 4 84 A Q - 0 0 51 83,-1.4 2,-0.3 84,-0.1 86,-0.2 -0.332 44.7-178.1 -63.8 133.1 27.9 0.7 25.6 5 85 A T - 0 0 73 84,-2.0 86,-0.1 -2,-0.1 83,-0.0 -0.910 26.8-128.2-123.5 153.3 24.5 0.9 27.2 6 86 A I - 0 0 55 -2,-0.3 5,-0.1 84,-0.1 84,-0.1 -0.920 32.9-126.8 -98.8 108.9 21.1 0.6 25.4 7 87 A P >> - 0 0 12 0, 0.0 4,-1.5 0, 0.0 3,-0.6 -0.247 18.7-113.5 -56.5 146.0 19.1 3.7 26.4 8 88 A W H 3> S+ 0 0 68 1,-0.2 4,-2.1 219,-0.2 5,-0.1 0.810 115.0 58.0 -53.6 -37.5 15.6 2.9 27.8 9 89 A G H 3> S+ 0 0 1 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.855 102.6 50.6 -63.4 -37.9 14.0 4.6 24.8 10 90 A I H <4>S+ 0 0 3 -3,-0.6 5,-1.8 1,-0.2 -1,-0.2 0.881 113.4 48.0 -62.7 -39.5 15.6 2.3 22.3 11 91 A E H ><5S+ 0 0 95 -4,-1.5 3,-1.4 1,-0.2 -2,-0.2 0.858 108.2 54.8 -61.9 -46.5 14.3 -0.6 24.4 12 92 A R H 3<5S+ 0 0 30 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.835 104.9 51.0 -64.4 -34.6 10.9 0.8 24.6 13 93 A V T 3<5S- 0 0 0 -4,-1.8 296,-3.4 -5,-0.1 297,-0.4 0.303 111.8-121.5 -84.9 5.2 10.4 1.1 20.8 14 94 A K T < 5 + 0 0 92 -3,-1.4 296,-1.3 294,-0.2 4,-0.2 0.893 63.5 142.1 64.4 40.6 11.5 -2.5 20.5 15 95 A A >>< + 0 0 0 -5,-1.8 3,-2.2 294,-0.2 4,-0.8 0.875 51.5 68.0 -80.8 -41.5 14.4 -2.0 18.3 16 96 A P G >4 S+ 0 0 35 0, 0.0 3,-0.8 0, 0.0 4,-0.3 0.859 96.7 55.6 -55.4 -32.3 17.0 -4.5 19.5 17 97 A S G 34 S+ 0 0 81 1,-0.2 3,-0.4 2,-0.2 4,-0.2 0.694 101.7 59.4 -76.3 -12.5 15.1 -7.4 18.3 18 98 A V G X> S+ 0 0 2 -3,-2.2 4,-1.9 1,-0.2 3,-1.9 0.731 83.2 83.9 -80.5 -22.9 14.9 -6.1 14.8 19 99 A W T << S+ 0 0 40 -3,-0.8 -1,-0.2 -4,-0.8 -2,-0.2 0.739 78.3 62.2 -60.6 -28.4 18.6 -5.9 14.4 20 100 A S T 34 S+ 0 0 115 -3,-0.4 -1,-0.3 -4,-0.3 3,-0.1 0.846 112.6 39.8 -62.7 -31.9 19.1 -9.5 13.3 21 101 A I T <4 S- 0 0 53 -3,-1.9 2,-0.3 1,-0.3 -2,-0.2 0.947 137.4 -25.0 -78.9 -58.8 16.9 -8.7 10.3 22 102 A T < - 0 0 6 -4,-1.9 -1,-0.3 1,-0.0 -2,-0.1 -0.977 33.9-162.5-150.4 147.0 18.4 -5.3 9.5 23 103 A D - 0 0 53 -2,-0.3 73,-2.9 -3,-0.1 74,-0.6 0.149 69.8 -93.4-101.9 14.3 20.1 -2.5 11.4 24 104 A G S S+ 0 0 0 72,-0.2 2,-1.6 71,-0.2 74,-0.5 0.386 86.3 133.8 90.0 1.6 19.3 -0.1 8.5 25 105 A S + 0 0 76 72,-0.2 2,-0.6 3,-0.1 72,-0.1 -0.255 24.3 133.8 -81.6 51.5 22.5 -0.6 6.6 26 106 A V > - 0 0 18 -2,-1.6 3,-2.0 1,-0.1 72,-0.2 -0.906 59.5-129.1-100.7 123.8 20.8 -1.1 3.2 27 107 A S T 3 S+ 0 0 104 -2,-0.6 -1,-0.1 1,-0.3 232,-0.0 0.688 101.2 51.8 -48.2 -35.5 22.7 1.0 0.6 28 108 A V T 3 S+ 0 0 13 113,-0.1 2,-0.5 231,-0.1 113,-0.4 0.607 93.0 96.9 -79.7 -14.1 19.9 2.9 -1.1 29 109 A I < + 0 0 0 -3,-2.0 69,-0.8 -5,-0.1 2,-0.4 -0.690 44.5 164.5 -91.3 119.3 18.6 4.1 2.4 30 110 A Q E -b 98 0B 12 -2,-0.5 119,-2.8 117,-0.2 120,-1.1 -0.988 23.4-150.9-129.2 138.8 19.5 7.5 3.9 31 111 A V E -bc 99 150B 0 67,-2.5 69,-3.0 -2,-0.4 2,-0.6 -0.968 12.1-150.0-105.4 121.5 18.0 9.4 6.7 32 112 A A E -bc 100 151B 0 118,-3.6 120,-3.5 -2,-0.5 2,-0.6 -0.781 7.8-164.8 -92.3 125.8 18.3 13.2 6.6 33 113 A V E -bc 101 152B 0 67,-3.3 69,-2.5 -2,-0.6 2,-0.8 -0.891 3.1-161.5-115.9 108.6 18.4 15.0 9.9 34 114 A L E +bc 102 153B 0 118,-2.3 120,-0.6 -2,-0.6 69,-0.2 -0.819 48.7 101.1 -95.9 102.3 17.7 18.8 9.7 35 115 A D E S-b 103 0B 1 67,-2.2 69,-2.3 -2,-0.8 70,-2.0 -0.676 86.8 -43.4-159.7-153.6 19.1 20.2 12.9 36 116 A T S S- 0 0 0 1,-0.3 34,-0.8 67,-0.2 35,-0.3 0.314 88.1-103.9 -79.8 -0.7 22.1 22.0 14.6 37 117 A G - 0 0 0 65,-0.3 2,-0.4 32,-0.2 -1,-0.3 -0.531 42.7 -83.1 106.9-159.8 24.7 19.9 12.7 38 118 A V B -l 68 0C 0 29,-1.3 2,-1.5 -2,-0.2 31,-0.5 -0.996 17.1-118.5-151.8 143.2 26.8 17.1 14.0 39 119 A D > - 0 0 11 -2,-0.4 3,-2.0 29,-0.2 6,-0.1 -0.655 43.1-168.8 -70.0 88.2 30.0 16.2 15.9 40 120 A Y T 3 S+ 0 0 73 -2,-1.5 9,-0.2 1,-0.3 -1,-0.2 0.627 75.4 46.5 -73.0 -14.2 31.1 14.4 12.7 41 121 A D T 3 S+ 0 0 85 4,-0.1 -1,-0.3 -3,-0.0 6,-0.1 0.310 73.9 137.7-107.7 6.7 34.1 12.6 14.2 42 122 A H X> - 0 0 0 -3,-2.0 4,-2.8 1,-0.2 3,-2.2 -0.264 59.1-132.3 -52.4 124.4 32.3 11.3 17.3 43 123 A P T 34 S+ 0 0 55 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.788 104.6 51.2 -52.6 -30.3 33.5 7.7 17.6 44 124 A D T 34 S+ 0 0 0 1,-0.1 40,-2.4 2,-0.1 -2,-0.1 0.370 123.4 27.0 -89.3 0.5 29.9 6.4 18.1 45 125 A L T X4 S+ 0 0 1 -3,-2.2 3,-2.2 38,-0.2 4,-0.5 0.593 92.2 89.2-127.1 -33.6 28.5 8.2 15.0 46 126 A A G >< S+ 0 0 41 -4,-2.8 3,-2.2 1,-0.3 -2,-0.1 0.817 83.7 56.4 -41.4 -52.8 31.3 8.8 12.3 47 127 A A G 3 S+ 0 0 85 1,-0.3 -1,-0.3 -4,-0.3 -3,-0.0 0.661 109.4 48.7 -60.5 -17.6 31.0 5.6 10.4 48 128 A N G < S+ 0 0 16 -3,-2.2 51,-3.5 34,-0.1 2,-1.2 0.455 82.5 103.7-101.9 -1.5 27.3 6.3 9.7 49 129 A I E < +d 99 0B 32 -3,-2.2 51,-0.1 -4,-0.5 3,-0.1 -0.684 38.6 168.0 -83.9 105.1 27.8 9.9 8.6 50 130 A A E + 0 0 50 49,-1.6 2,-0.3 -2,-1.2 50,-0.2 0.723 64.7 8.2 -89.8 -27.4 27.4 9.8 4.8 51 131 A W E -d 100 0B 34 48,-1.5 50,-3.1 2,-0.1 2,-0.5 -0.966 56.9-162.6-159.3 136.5 27.0 13.5 4.0 52 132 A a E +d 101 0B 10 -2,-0.3 2,-0.3 48,-0.2 50,-0.2 -0.997 23.9 162.4-124.6 121.1 27.4 16.7 6.1 53 133 A V E -d 102 0B 0 48,-3.1 50,-3.0 -2,-0.5 2,-0.4 -0.963 23.2-151.0-137.1 158.1 25.9 19.9 4.6 54 134 A S E +dE 103 61B 5 7,-2.9 7,-2.5 -2,-0.3 50,-0.2 -0.985 15.0 178.4-129.0 139.8 24.9 23.4 5.9 55 135 A T > + 0 0 0 48,-2.6 3,-1.7 -2,-0.4 4,-0.3 0.204 34.0 146.5-117.0 10.0 22.2 25.7 4.6 56 136 A L G > S+ 0 0 21 47,-0.5 3,-1.7 1,-0.3 -2,-0.1 -0.109 72.9 5.2 -53.3 131.4 22.8 28.5 7.2 57 137 A R G 3 S- 0 0 115 1,-0.3 -1,-0.3 47,-0.1 3,-0.1 0.736 127.1 -69.6 69.1 21.8 22.2 32.0 5.9 58 138 A G G < S+ 0 0 4 -3,-1.7 2,-0.5 1,-0.2 -1,-0.3 0.613 107.6 123.2 72.4 14.4 20.9 30.7 2.6 59 139 A K < - 0 0 160 -3,-1.7 2,-0.8 -4,-0.3 -1,-0.2 -0.924 56.1-145.0-112.6 113.9 24.5 29.5 1.7 60 140 A V + 0 0 58 -2,-0.5 2,-0.4 -5,-0.1 -5,-0.2 -0.746 30.3 167.9 -84.3 114.5 24.9 25.8 0.9 61 141 A S B -E 54 0B 31 -7,-2.5 -7,-2.9 -2,-0.8 -5,-0.1 -0.944 30.8-172.9-129.3 138.0 28.3 24.7 2.3 62 142 A T + 0 0 86 -2,-0.4 2,-0.3 -9,-0.2 -10,-0.1 0.254 45.2 131.8-109.0 13.0 29.6 21.2 2.7 63 143 A K >> - 0 0 109 1,-0.2 3,-1.6 -9,-0.1 4,-1.5 -0.480 60.0-137.1 -64.6 122.2 32.7 22.4 4.5 64 144 A L H 3> S+ 0 0 81 1,-0.3 4,-1.3 -2,-0.3 3,-0.5 0.886 103.5 59.3 -51.1 -42.5 33.0 20.2 7.6 65 145 A R H 34 S+ 0 0 188 1,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.841 107.8 43.5 -53.8 -37.4 33.8 23.2 9.6 66 146 A D H <4 S+ 0 0 70 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.635 114.5 51.5 -84.4 -20.1 30.5 24.9 8.7 67 147 A a H < S+ 0 0 0 -4,-1.5 -29,-1.3 -3,-0.5 -2,-0.2 0.552 82.4 113.4 -92.7 -10.0 28.6 21.7 9.2 68 148 A A B < S-l 38 0C 26 -4,-1.3 2,-0.5 -31,-0.2 -29,-0.2 -0.249 75.4-103.8 -64.6 149.9 29.8 20.9 12.7 69 149 A D + 0 0 16 -31,-0.5 -32,-0.2 1,-0.1 -1,-0.1 -0.635 37.8 173.0 -75.0 115.4 27.4 21.0 15.7 70 150 A Q S S+ 0 0 136 -34,-0.8 -1,-0.1 -2,-0.5 -33,-0.1 0.323 80.3 39.3-104.5 6.5 27.9 24.1 17.9 71 151 A N S S- 0 0 47 -35,-0.3 36,-0.1 37,-0.0 -34,-0.1 0.689 94.7-130.4-117.2 -51.9 24.9 23.5 20.1 72 152 A G S > S+ 0 0 0 -36,-0.1 4,-1.9 -35,-0.1 5,-0.2 0.051 79.1 102.9 119.9 -21.0 24.8 19.7 20.7 73 153 A H H > S+ 0 0 7 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.953 81.9 49.0 -65.2 -45.2 21.1 19.1 19.9 74 154 A G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.852 108.0 52.8 -59.7 -41.4 21.8 17.6 16.5 75 155 A T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 156,-0.3 0.895 111.6 48.2 -62.3 -35.0 24.5 15.3 17.7 76 156 A H H X S+ 0 0 0 -4,-1.9 4,-1.6 2,-0.2 155,-0.4 0.927 112.0 47.6 -74.6 -46.5 22.0 14.0 20.3 77 157 A V H >X S+ 0 0 0 -4,-3.0 4,-1.6 1,-0.2 3,-0.6 0.958 112.1 49.6 -56.4 -49.3 19.2 13.5 17.8 78 158 A I H 3X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.864 106.5 56.5 -59.8 -38.0 21.4 11.8 15.3 79 159 A G H 3X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.810 101.5 56.5 -61.5 -37.0 22.7 9.4 18.0 80 160 A T H << S+ 0 0 5 -4,-1.6 13,-2.0 -3,-0.6 -1,-0.2 0.896 116.3 36.6 -67.2 -35.9 19.2 8.3 18.9 81 161 A I H < S+ 0 0 0 -4,-1.6 13,-2.6 11,-0.3 16,-0.2 0.917 137.2 8.6 -76.5 -42.8 18.6 7.2 15.2 82 162 A A H < + 0 0 1 -4,-2.7 -3,-0.2 10,-0.2 -2,-0.2 0.168 69.8 148.4-144.3 26.6 22.0 5.9 14.3 83 163 A A < - 0 0 0 -4,-1.8 9,-2.7 -5,-0.2 -38,-0.2 -0.373 58.7-100.2 -62.8 137.9 24.5 5.5 17.2 84 164 A L - 0 0 34 -40,-2.4 2,-1.0 7,-0.2 4,-0.2 -0.365 20.6-127.4 -70.7 137.3 26.7 2.6 16.3 85 165 A N + 0 0 88 10,-0.3 2,-0.2 6,-0.1 6,-0.1 -0.753 69.5 103.6 -80.2 100.2 26.2 -0.9 17.9 86 166 A N S S- 0 0 53 -2,-1.0 -82,-0.1 2,-0.4 -42,-0.0 -0.614 88.1 -61.5-157.1-153.3 29.6 -1.6 19.2 87 167 A D S S+ 0 0 119 -2,-0.2 -83,-1.4 -84,-0.1 2,-0.3 0.461 103.2 62.4 -94.3 2.1 31.4 -1.6 22.5 88 168 A I B S-A 3 0A 19 -85,-0.3 -2,-0.4 -4,-0.2 2,-0.2 -0.830 92.1 -17.3-126.0 161.1 31.0 2.0 23.4 89 169 A G S S- 0 0 3 -87,-1.8 -84,-2.0 -2,-0.3 2,-0.2 -0.249 95.1 -40.3 69.5-115.5 28.6 4.8 24.2 90 170 A V - 0 0 3 -2,-0.2 -4,-0.4 -86,-0.2 2,-0.3 -0.516 51.8-120.3-130.7-159.8 25.0 4.2 23.2 91 171 A V - 0 0 1 -2,-0.2 -7,-0.2 -6,-0.1 -81,-0.1 -0.962 18.2-130.6-157.0 142.5 23.1 2.6 20.2 92 172 A G - 0 0 0 -9,-2.7 -11,-0.3 -2,-0.3 -10,-0.2 -0.228 29.0-108.5 -86.2 172.8 20.6 4.0 17.8 93 173 A V S S+ 0 0 0 -13,-2.0 -11,-0.2 1,-0.3 -12,-0.2 0.868 123.5 25.4 -66.9 -35.4 17.2 2.6 16.7 94 174 A A S > S- 0 0 0 -13,-2.6 3,-1.9 -14,-0.2 -1,-0.3 -0.755 79.6-177.2-130.3 76.1 18.8 1.8 13.3 95 175 A P T 3 S+ 0 0 4 0, 0.0 -10,-0.3 0, 0.0 -71,-0.2 0.523 78.7 43.1 -67.9 -8.2 22.5 1.5 14.2 96 176 A G T 3 S+ 0 0 9 -73,-2.9 -72,-0.2 -12,-0.1 2,-0.2 0.268 83.3 121.4-111.9 10.1 23.7 0.9 10.7 97 177 A V < - 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