==== 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-MAY-07 2Z2Y . COMPND 2 MOLECULE: TK-SUBTILISIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS KODAKARENSIS; . AUTHOR S.TANAKA,H.MATSUMURA,Y.KOGA,K.TAKANO,S.KANAYA . 766 4 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27026.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 518 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 76 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 90 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 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 . 57 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 20.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 3 1 0 2 2 2 2 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 8 2 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 PARALLEL BRIDGES PER LADDER . 12 2 2 2 4 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 . 2 2 2 0 0 0 0 0 0 2 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 0 119 0, 0.0 3,-0.1 0, 0.0 235,-0.1 0.000 360.0 360.0 360.0 127.6 25.5 -9.3 6.0 2 82 A P - 0 0 70 0, 0.0 87,-2.1 0, 0.0 3,-0.1 -0.382 360.0 -92.3 -70.6 153.5 23.8 -12.0 8.2 3 83 A A B -A 88 0A 80 85,-0.2 85,-0.3 1,-0.1 84,-0.1 -0.369 57.9 -88.5 -59.6 144.0 22.8 -15.4 6.6 4 84 A Q - 0 0 46 83,-1.3 2,-0.3 84,-0.1 86,-0.2 -0.275 47.6-178.6 -61.1 138.4 19.2 -15.4 5.5 5 85 A T - 0 0 74 84,-2.0 86,-0.1 -3,-0.1 83,-0.0 -0.909 27.6-124.4-127.0 158.0 16.5 -16.3 7.9 6 86 A I - 0 0 73 -2,-0.3 5,-0.1 84,-0.1 84,-0.1 -0.925 29.0-130.0-103.4 110.9 12.7 -16.5 7.3 7 87 A P >> - 0 0 15 0, 0.0 3,-1.1 0, 0.0 4,-1.0 -0.301 21.9-115.6 -58.1 146.1 10.9 -14.3 9.8 8 88 A W H 3> S+ 0 0 68 1,-0.2 4,-2.5 219,-0.2 3,-0.2 0.817 112.2 61.3 -52.7 -36.5 8.0 -16.2 11.5 9 89 A G H 3> S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.865 97.6 57.9 -64.7 -33.2 5.3 -14.0 9.9 10 90 A I H <4>S+ 0 0 3 -3,-1.1 5,-1.8 1,-0.2 -1,-0.2 0.906 111.5 41.7 -62.0 -43.4 6.3 -15.0 6.4 11 91 A E H ><5S+ 0 0 96 -4,-1.0 3,-1.8 -3,-0.2 -2,-0.2 0.889 109.3 59.4 -68.7 -40.9 5.7 -18.7 7.3 12 92 A R H 3<5S+ 0 0 34 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.892 104.9 48.8 -56.7 -40.0 2.4 -17.9 9.2 13 93 A V T 3<5S- 0 0 0 -4,-2.0 296,-3.2 -5,-0.2 297,-0.3 0.337 114.4-121.3 -86.4 7.9 0.9 -16.3 6.1 14 94 A K T < 5 + 0 0 92 -3,-1.8 296,-1.2 294,-0.2 -3,-0.2 0.874 64.5 140.9 61.3 44.4 1.9 -19.4 4.2 15 95 A A >>< + 0 0 0 -5,-1.8 3,-1.9 294,-0.2 4,-0.6 0.874 51.4 64.7 -82.7 -45.9 4.0 -17.6 1.6 16 96 A P G >4 S+ 0 0 28 0, 0.0 3,-1.2 0, 0.0 4,-0.3 0.850 97.0 55.9 -60.1 -32.8 7.0 -19.9 0.9 17 97 A S G 34 S+ 0 0 80 1,-0.3 3,-0.4 2,-0.1 4,-0.1 0.645 100.7 61.4 -71.8 -13.7 5.2 -22.8 -0.6 18 98 A V G X> S+ 0 0 2 -3,-1.9 3,-2.3 1,-0.2 4,-2.1 0.712 82.1 83.7 -76.2 -21.9 3.6 -20.5 -3.2 19 99 A W T << S+ 0 0 42 -3,-1.2 -1,-0.2 -4,-0.6 -2,-0.1 0.734 77.8 63.5 -67.3 -24.0 7.0 -19.6 -4.6 20 100 A S T 34 S+ 0 0 114 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.755 113.6 37.9 -61.6 -25.4 7.3 -22.6 -6.9 21 101 A I T <4 S- 0 0 74 -3,-2.3 2,-0.3 1,-0.3 -2,-0.2 0.909 140.3 -25.4 -87.6 -58.0 4.2 -21.1 -8.6 22 102 A T < - 0 0 5 -4,-2.1 -1,-0.3 1,-0.0 -2,-0.1 -0.969 34.9-161.3-154.8 142.9 5.3 -17.5 -8.4 23 103 A D S S- 0 0 53 -2,-0.3 73,-2.7 -3,-0.1 74,-0.6 0.212 72.1 -91.4 -97.5 10.8 7.5 -15.3 -6.2 24 104 A G S S+ 0 0 0 72,-0.2 2,-1.2 71,-0.2 74,-0.4 0.321 91.1 130.9 94.6 -4.9 5.6 -12.3 -7.6 25 105 A S + 0 0 74 72,-0.2 2,-0.5 3,-0.1 72,-0.1 -0.099 22.9 132.1 -78.0 40.3 8.1 -11.7 -10.4 26 106 A V > - 0 0 19 -2,-1.2 3,-2.2 1,-0.1 72,-0.2 -0.843 61.5-131.7 -88.2 125.6 5.4 -11.5 -13.1 27 107 A S T 3 S+ 0 0 95 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.0 0.710 100.3 58.1 -62.7 -24.4 6.4 -8.3 -15.0 28 108 A V T 3 S+ 0 0 6 231,-0.1 2,-0.5 113,-0.1 113,-0.4 0.701 90.9 91.2 -76.1 -16.8 3.0 -6.6 -15.1 29 109 A I < + 0 0 0 -3,-2.2 69,-0.9 -5,-0.1 2,-0.3 -0.695 46.0 162.5 -90.8 123.5 2.8 -6.7 -11.2 30 110 A Q E -b 98 0B 11 -2,-0.5 119,-2.9 117,-0.2 120,-1.2 -0.982 24.4-150.5-129.3 146.0 4.1 -3.8 -9.0 31 111 A V E -bc 99 150B 0 67,-2.2 69,-2.4 -2,-0.3 2,-0.5 -0.978 13.1-153.1-112.3 120.9 3.4 -3.0 -5.3 32 112 A A E -bc 100 151B 0 118,-3.0 120,-2.7 -2,-0.5 2,-0.6 -0.816 5.5-161.1 -97.4 133.5 3.5 0.8 -4.4 33 113 A V E -bc 101 152B 0 67,-2.9 69,-2.4 -2,-0.5 2,-0.8 -0.963 3.0-159.1-116.8 112.7 4.4 1.5 -0.8 34 114 A L E +bc 102 153B 0 118,-2.5 120,-1.9 -2,-0.6 69,-0.2 -0.835 51.1 99.0 -94.4 108.7 3.4 5.0 0.3 35 115 A D E S-b 103 0B 1 67,-1.5 69,-2.4 -2,-0.8 70,-1.4 -0.591 88.9 -41.8-161.8-150.0 5.6 5.6 3.3 36 116 A T S S- 0 0 0 1,-0.3 34,-0.8 67,-0.2 35,-0.3 0.371 90.0 -99.8 -85.2 2.3 8.9 7.2 4.5 37 117 A G - 0 0 0 65,-0.2 2,-0.3 32,-0.2 -1,-0.3 -0.633 42.7 -81.8 107.6-168.6 10.9 6.1 1.4 38 118 A V B -l 68 0C 0 29,-1.3 31,-1.7 -2,-0.2 2,-1.5 -0.966 21.6-118.1-135.1 151.4 13.3 3.2 0.9 39 119 A D > - 0 0 14 -2,-0.3 3,-2.2 29,-0.2 6,-0.1 -0.754 43.9-166.6 -78.4 86.2 17.0 2.4 1.5 40 120 A Y T 3 S+ 0 0 75 -2,-1.5 9,-0.2 1,-0.3 -1,-0.2 0.661 76.1 43.6 -63.4 -22.9 17.2 2.0 -2.2 41 121 A D T 3 S+ 0 0 82 -3,-0.1 -1,-0.3 4,-0.1 6,-0.1 0.215 74.6 139.1-107.1 12.5 20.6 0.3 -2.3 42 122 A H X> - 0 0 0 -3,-2.2 4,-2.9 1,-0.2 3,-2.0 -0.374 57.8-131.7 -54.7 128.3 19.9 -2.1 0.6 43 123 A P T 34 S+ 0 0 50 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.770 106.3 49.4 -60.7 -23.3 21.5 -5.5 -0.7 44 124 A D T 34 S+ 0 0 0 1,-0.1 40,-2.5 2,-0.1 -2,-0.1 0.402 125.4 26.9 -93.6 0.5 18.4 -7.4 0.3 45 125 A L T X> S+ 0 0 1 -3,-2.0 3,-2.1 38,-0.2 4,-0.6 0.593 91.8 90.7-122.8 -32.5 16.0 -4.9 -1.5 46 126 A A G >< S+ 0 0 43 -4,-2.9 3,-1.5 1,-0.3 -2,-0.1 0.789 84.4 54.1 -51.3 -46.0 17.8 -3.2 -4.4 47 127 A A G 34 S+ 0 0 85 1,-0.3 -1,-0.3 -4,-0.3 -3,-0.0 0.718 110.3 49.1 -62.9 -23.9 17.0 -5.6 -7.3 48 128 A N G <4 S+ 0 0 17 -3,-2.1 51,-3.1 34,-0.1 2,-1.1 0.520 81.5 103.6 -92.3 -5.8 13.3 -5.3 -6.5 49 129 A I E << +d 99 0B 31 -3,-1.5 51,-0.2 -4,-0.6 3,-0.2 -0.679 40.1 170.2 -82.5 101.8 13.1 -1.5 -6.4 50 130 A A E + 0 0 50 49,-2.3 2,-0.3 -2,-1.1 50,-0.2 0.746 69.2 11.0 -83.1 -27.5 11.5 -0.6 -9.8 51 131 A W E -d 100 0B 30 48,-1.5 50,-2.8 2,-0.1 2,-0.6 -0.943 58.1-163.9-157.0 128.1 10.9 3.1 -9.0 52 132 A a E +d 101 0B 17 -2,-0.3 2,-0.3 48,-0.2 50,-0.2 -0.971 31.5 160.2-116.2 105.2 12.2 5.2 -6.1 53 133 A V E -d 102 0B 0 48,-3.1 50,-3.5 -2,-0.6 2,-0.3 -0.928 27.6-157.8-128.8 159.0 10.1 8.5 -6.0 54 134 A S E -dE 103 61B 3 7,-2.1 7,-2.5 -2,-0.3 50,-0.2 -0.973 10.9-175.8-132.1 143.3 9.2 11.3 -3.6 55 135 A T > + 0 0 0 48,-2.6 3,-1.8 -2,-0.3 49,-0.1 0.170 37.7 145.0-118.1 12.4 6.1 13.6 -3.7 56 136 A L G > S+ 0 0 8 47,-0.5 3,-1.4 1,-0.3 -2,-0.1 -0.240 72.2 8.9 -57.6 139.6 7.3 15.7 -0.8 57 137 A R G 3 S- 0 0 82 1,-0.2 -1,-0.3 47,-0.1 3,-0.1 0.681 128.2 -72.6 55.1 25.3 6.4 19.4 -1.0 58 138 A G G < S+ 0 0 3 -3,-1.8 2,-0.5 1,-0.2 -1,-0.2 0.631 104.5 121.0 78.0 13.4 4.3 18.6 -4.1 59 139 A K < - 0 0 151 -3,-1.4 2,-0.6 -4,-0.1 -1,-0.2 -0.957 60.3-137.2-114.1 122.7 7.3 18.0 -6.3 60 140 A V + 0 0 61 -2,-0.5 2,-0.4 -5,-0.1 -5,-0.2 -0.691 37.9 170.2 -81.2 116.8 7.6 14.6 -8.1 61 141 A S B -E 54 0B 16 -7,-2.5 -7,-2.1 -2,-0.6 -5,-0.1 -0.988 38.8-176.0-135.5 138.0 11.3 13.7 -7.7 62 142 A T + 0 0 84 -2,-0.4 -10,-0.1 -9,-0.2 -1,-0.1 0.244 46.9 132.1-108.7 9.3 13.5 10.6 -8.4 63 143 A K >> - 0 0 109 1,-0.1 4,-2.2 -9,-0.1 3,-1.1 -0.392 63.6-129.3 -57.7 136.8 16.6 12.3 -7.0 64 144 A L H 3> S+ 0 0 88 1,-0.3 4,-2.0 2,-0.2 -1,-0.1 0.878 106.9 56.2 -61.1 -38.1 18.2 9.9 -4.6 65 145 A R H 34 S+ 0 0 119 1,-0.2 -1,-0.3 2,-0.2 505,-0.1 0.707 112.4 43.8 -68.2 -21.1 18.5 12.5 -1.8 66 146 A D H <4 S+ 0 0 31 -3,-1.1 -2,-0.2 506,-0.2 -1,-0.2 0.830 118.9 39.8 -86.7 -40.8 14.7 13.1 -2.0 67 147 A a H < S+ 0 0 0 -4,-2.2 -29,-1.3 -15,-0.2 -2,-0.2 0.645 87.0 109.0 -87.1 -17.3 13.5 9.4 -2.3 68 148 A A B < S-l 38 0C 26 -4,-2.0 -29,-0.2 -5,-0.2 2,-0.2 -0.386 77.3-107.9 -69.9 138.3 15.9 7.8 0.3 69 149 A D + 0 0 15 -31,-1.7 -32,-0.2 1,-0.1 -1,-0.1 -0.468 37.0 174.5 -67.3 123.5 14.3 6.6 3.6 70 150 A Q S S+ 0 0 22 -34,-0.8 507,-0.2 -2,-0.2 -1,-0.1 0.436 79.0 40.6-105.7 -1.7 15.3 8.8 6.5 71 151 A N S S- 0 0 13 -35,-0.3 473,-2.4 472,-0.2 36,-0.1 0.827 92.3-132.1-108.7 -56.8 13.1 7.1 9.1 72 152 A G S > S+ 0 0 0 471,-0.2 4,-1.9 -35,-0.1 5,-0.2 0.041 79.5 101.6 120.1 -21.6 13.2 3.3 8.4 73 153 A H H > S+ 0 0 14 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.940 83.9 47.0 -60.2 -50.2 9.5 2.6 8.4 74 154 A G H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.911 111.4 51.8 -56.9 -47.0 9.3 2.4 4.6 75 155 A T H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 156,-0.3 0.870 111.5 47.3 -54.5 -42.3 12.3 0.2 4.3 76 156 A H H X S+ 0 0 0 -4,-1.9 4,-1.6 2,-0.2 155,-0.3 0.930 113.7 46.1 -70.5 -46.6 10.9 -2.3 6.9 77 157 A V H X S+ 0 0 1 -4,-2.3 4,-1.7 2,-0.2 3,-0.3 0.926 112.8 50.7 -60.2 -45.8 7.5 -2.4 5.3 78 158 A I H X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.2 -2,-0.2 0.910 107.7 54.8 -62.0 -41.6 9.1 -2.9 1.8 79 159 A G H X S+ 0 0 1 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.840 104.2 52.7 -57.9 -37.7 11.2 -5.7 3.3 80 160 A T H < S+ 0 0 4 -4,-1.6 13,-2.1 -3,-0.3 -1,-0.2 0.858 117.2 39.3 -70.5 -34.7 8.2 -7.6 4.5 81 161 A I H < S+ 0 0 0 -4,-1.7 13,-3.1 11,-0.3 -2,-0.2 0.928 137.4 4.4 -74.4 -45.7 6.7 -7.5 1.1 82 162 A A H < + 0 0 1 -4,-3.0 -3,-0.2 10,-0.2 -2,-0.2 0.140 68.0 148.4-143.5 20.4 9.7 -8.0 -1.1 83 163 A A < - 0 0 0 -4,-2.2 9,-3.0 -5,-0.1 -38,-0.2 -0.437 59.5 -99.9 -60.0 139.0 13.1 -8.8 0.6 84 164 A L - 0 0 28 -40,-2.5 2,-0.9 7,-0.2 12,-0.1 -0.193 20.2-124.8 -68.2 144.6 15.0 -11.0 -1.9 85 165 A N S S+ 0 0 92 10,-0.4 2,-0.2 6,-0.1 6,-0.1 -0.854 70.6 106.2 -87.4 107.3 15.2 -14.7 -1.5 86 166 A N S S- 0 0 54 -2,-0.9 -82,-0.1 2,-0.3 -42,-0.0 -0.658 86.7 -61.3-157.1-152.2 19.0 -15.2 -1.5 87 167 A D S S+ 0 0 148 -2,-0.2 -83,-1.3 -84,-0.1 2,-0.3 0.441 105.0 60.3 -93.2 -0.3 21.8 -15.9 1.0 88 168 A I B S-A 3 0A 35 -85,-0.3 -2,-0.3 2,-0.1 -85,-0.2 -0.876 92.7 -15.8-126.9 155.6 21.4 -12.8 3.2 89 169 A G S S- 0 0 2 -87,-2.1 -84,-2.0 -2,-0.3 2,-0.2 -0.302 94.1 -37.5 77.4-125.9 19.0 -11.0 5.5 90 170 A V - 0 0 2 -86,-0.2 2,-0.3 -2,-0.2 -4,-0.3 -0.457 52.9-122.0-124.0-163.1 15.3 -11.8 5.5 91 171 A V - 0 0 1 -2,-0.2 -7,-0.2 -6,-0.1 -81,-0.1 -0.974 20.1-129.4-151.1 138.3 12.8 -12.8 2.7 92 172 A G - 0 0 0 -9,-3.0 -11,-0.3 -2,-0.3 -10,-0.2 -0.193 27.6-108.7 -80.6 173.1 9.6 -11.1 1.7 93 173 A V S S+ 0 0 0 -13,-2.1 -11,-0.2 1,-0.3 -12,-0.2 0.887 124.3 23.7 -65.9 -39.6 6.1 -12.5 1.2 94 174 A A S > S+ 0 0 0 -13,-3.1 3,-2.1 -14,-0.2 -1,-0.3 -0.733 78.6 177.7-128.3 77.0 6.6 -11.9 -2.5 95 175 A P T 3 S+ 0 0 4 0, 0.0 -10,-0.4 0, 0.0 -71,-0.2 0.514 78.4 47.7 -72.5 -2.2 10.4 -11.9 -2.7 96 176 A G T 3 S+ 0 0 11 -73,-2.7 -72,-0.2 -12,-0.1 2,-0.2 0.355 84.8 117.2-111.8 5.4 10.4 -11.4 -6.6 97 177 A V < - 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