==== 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 2Z57 . 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) . 13716.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 43 11.2 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 . 33 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 20.9 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 1 1 0 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 3 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 2 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 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 0 117 0, 0.0 3,-0.1 0, 0.0 235,-0.1 0.000 360.0 360.0 360.0 130.6 -34.7 27.6 26.4 2 82 A P - 0 0 71 0, 0.0 87,-2.2 0, 0.0 3,-0.1 -0.320 360.0 -91.8 -69.7 156.8 -32.1 29.2 28.8 3 83 A A B -A 88 0A 85 85,-0.2 85,-0.3 1,-0.1 84,-0.1 -0.390 58.1 -87.8 -65.2 146.5 -30.9 32.9 28.2 4 84 A Q - 0 0 50 83,-1.3 2,-0.3 82,-0.1 86,-0.2 -0.258 46.9-178.6 -60.8 137.5 -27.8 33.1 26.1 5 85 A T - 0 0 76 84,-2.0 86,-0.1 -3,-0.1 83,-0.0 -0.948 28.6-125.7-122.1 162.0 -24.3 32.9 27.6 6 86 A I - 0 0 58 -2,-0.3 84,-0.1 84,-0.1 5,-0.1 -0.901 32.9-130.5-100.5 110.4 -20.9 33.1 25.9 7 87 A P >> - 0 0 13 0, 0.0 4,-1.4 0, 0.0 3,-0.8 -0.255 22.3-110.9 -58.5 153.5 -19.0 30.0 27.0 8 88 A W H 3> S+ 0 0 65 1,-0.2 4,-2.4 219,-0.2 5,-0.1 0.821 114.8 58.5 -57.4 -35.1 -15.5 30.7 28.3 9 89 A G H 3> S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.854 101.1 53.7 -65.0 -39.6 -13.8 29.1 25.2 10 90 A I H <4>S+ 0 0 3 -3,-0.8 5,-2.0 1,-0.2 -1,-0.2 0.889 112.5 45.8 -60.7 -40.6 -15.5 31.5 22.8 11 91 A E H ><5S+ 0 0 93 -4,-1.4 3,-1.8 1,-0.2 -2,-0.2 0.917 108.9 56.6 -65.7 -44.3 -14.1 34.4 24.9 12 92 A R H 3<5S+ 0 0 34 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.838 104.9 49.7 -59.4 -41.5 -10.7 32.8 25.1 13 93 A V T 3<5S- 0 0 0 -4,-1.9 296,-3.5 -5,-0.1 297,-0.3 0.215 113.4-119.9 -86.5 13.8 -10.2 32.5 21.3 14 94 A K T < 5 + 0 0 96 -3,-1.8 296,-1.5 294,-0.2 4,-0.2 0.873 64.7 143.0 55.7 47.8 -11.2 36.2 21.1 15 95 A A >>< + 0 0 0 -5,-2.0 3,-2.0 294,-0.2 4,-0.7 0.887 52.3 67.5 -84.1 -43.4 -14.2 35.6 18.8 16 96 A P G >4 S+ 0 0 33 0, 0.0 3,-1.0 0, 0.0 4,-0.3 0.825 95.5 55.7 -55.5 -32.4 -16.8 38.1 20.1 17 97 A S G 34 S+ 0 0 78 1,-0.3 3,-0.5 2,-0.1 4,-0.2 0.714 101.2 60.7 -73.6 -17.2 -14.8 41.3 18.9 18 98 A V G X> S+ 0 0 3 -3,-2.0 3,-2.5 -4,-0.2 4,-1.9 0.776 81.9 83.4 -72.3 -28.1 -14.8 39.9 15.3 19 99 A W T << S+ 0 0 41 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.1 0.717 81.0 60.0 -61.3 -26.3 -18.5 39.8 15.0 20 100 A S T 34 S+ 0 0 118 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.750 113.5 40.9 -67.0 -27.1 -18.9 43.5 14.0 21 101 A I T <4 S- 0 0 54 -3,-2.5 2,-0.3 1,-0.3 -2,-0.2 0.920 138.5 -27.2 -81.3 -59.8 -16.6 42.6 11.0 22 102 A T < - 0 0 6 -4,-1.9 -1,-0.3 1,-0.0 -2,-0.1 -0.973 34.0-160.5-152.2 149.9 -18.2 39.2 10.2 23 103 A D S S- 0 0 53 -2,-0.3 73,-2.8 -3,-0.1 74,-0.6 0.251 70.1 -94.5-102.1 6.1 -20.1 36.5 12.0 24 104 A G S S+ 0 0 0 72,-0.2 2,-1.2 71,-0.2 74,-0.5 0.401 87.2 133.3 96.5 1.9 -19.1 34.2 9.1 25 105 A S + 0 0 73 72,-0.2 2,-0.6 3,-0.1 72,-0.1 -0.170 22.5 134.6 -81.7 41.9 -22.4 34.7 7.1 26 106 A V > - 0 0 18 -2,-1.2 3,-2.5 1,-0.1 72,-0.2 -0.839 60.1-131.1 -90.5 121.7 -20.6 35.3 3.8 27 107 A S T 3 S+ 0 0 96 -2,-0.6 -1,-0.1 1,-0.3 232,-0.0 0.689 100.0 55.4 -59.1 -26.0 -22.6 33.2 1.4 28 108 A V T 3 S+ 0 0 8 231,-0.1 2,-0.5 113,-0.1 113,-0.4 0.635 92.5 92.0 -78.1 -11.7 -19.7 31.3 -0.4 29 109 A I < + 0 0 0 -3,-2.5 69,-0.8 -5,-0.1 2,-0.3 -0.728 46.0 161.8 -95.7 124.9 -18.4 30.1 3.0 30 110 A Q E -b 98 0B 13 -2,-0.5 119,-2.8 117,-0.2 120,-1.2 -0.991 25.7-147.5-133.8 144.9 -19.5 26.7 4.5 31 111 A V E -bc 99 150B 0 67,-2.6 69,-2.9 -2,-0.3 2,-0.6 -0.961 12.8-149.5-110.1 123.2 -17.9 24.6 7.2 32 112 A A E -bc 100 151B 0 118,-3.2 120,-3.0 -2,-0.5 2,-0.6 -0.855 8.6-163.0 -95.3 122.9 -18.3 20.8 6.9 33 113 A V E -bc 101 152B 1 67,-2.9 69,-2.7 -2,-0.6 2,-0.8 -0.932 2.7-160.3-110.9 109.6 -18.4 19.0 10.3 34 114 A L E +b 102 0B 0 118,-2.3 120,-0.5 -2,-0.6 69,-0.2 -0.844 48.9 100.6 -94.3 105.9 -17.7 15.3 9.9 35 115 A D E S-b 103 0B 1 67,-1.8 69,-2.1 -2,-0.8 70,-2.0 -0.585 87.0 -43.0-161.0-148.5 -19.1 13.8 13.1 36 116 A T S S- 0 0 0 1,-0.3 34,-0.9 67,-0.2 35,-0.3 0.375 89.5 -98.3 -89.7 6.2 -22.1 11.9 14.6 37 117 A G - 0 0 0 65,-0.3 2,-0.3 32,-0.2 -1,-0.3 -0.663 43.5 -84.0 108.1-168.3 -24.7 14.1 12.8 38 118 A V B -l 68 0C 0 29,-1.4 2,-1.7 -2,-0.2 31,-0.9 -0.998 17.7-121.9-143.9 144.1 -26.7 17.1 14.1 39 119 A D > - 0 0 13 -2,-0.3 3,-2.2 29,-0.2 7,-0.1 -0.699 43.4-170.2 -72.6 84.0 -29.9 17.8 16.0 40 120 A Y T 3 S+ 0 0 83 -2,-1.7 9,-0.2 1,-0.3 -1,-0.2 0.679 74.6 49.9 -68.7 -17.7 -30.9 19.8 12.9 41 121 A D T 3 S+ 0 0 83 -3,-0.1 -1,-0.3 4,-0.1 6,-0.1 0.272 75.0 137.7-100.6 11.5 -34.0 21.4 14.4 42 122 A H X> - 0 0 0 -3,-2.2 4,-3.3 1,-0.2 3,-2.2 -0.358 58.2-132.5 -60.1 130.0 -32.1 22.7 17.5 43 123 A P T 34 S+ 0 0 56 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.803 106.6 47.2 -57.8 -27.6 -33.4 26.3 18.1 44 124 A D T 34 S+ 0 0 0 1,-0.1 40,-2.6 2,-0.1 -2,-0.1 0.409 126.1 27.2 -94.0 3.8 -29.8 27.5 18.5 45 125 A L T X4 S+ 0 0 0 -3,-2.2 3,-2.3 38,-0.2 4,-0.4 0.621 91.0 90.5-125.1 -36.0 -28.5 25.7 15.4 46 126 A A G >< S+ 0 0 40 -4,-3.3 3,-1.6 1,-0.3 -2,-0.1 0.756 83.2 55.6 -48.0 -45.5 -31.2 25.2 12.8 47 127 A A G 3 S+ 0 0 85 1,-0.3 -1,-0.3 -4,-0.3 -3,-0.0 0.733 109.6 48.9 -62.2 -23.1 -30.8 28.4 10.8 48 128 A N G < S+ 0 0 16 -3,-2.3 51,-3.5 34,-0.1 2,-1.1 0.412 81.1 104.2 -97.2 -1.4 -27.1 27.6 10.1 49 129 A I E < +d 99 0B 31 -3,-1.6 51,-0.2 -4,-0.4 3,-0.1 -0.718 39.2 166.0 -83.8 100.5 -27.6 24.0 9.0 50 130 A A E + 0 0 51 49,-2.3 2,-0.3 -2,-1.1 50,-0.2 0.688 65.8 10.3 -90.7 -21.9 -27.2 24.4 5.2 51 131 A W E -d 100 0B 32 48,-1.3 50,-2.9 2,-0.1 2,-0.5 -0.949 57.7-164.0-161.2 137.7 -26.8 20.7 4.3 52 132 A a E +d 101 0B 9 -2,-0.3 2,-0.3 48,-0.2 50,-0.2 -0.976 24.6 161.4-132.5 107.9 -27.3 17.5 6.3 53 133 A V E -d 102 0B 0 48,-3.0 50,-3.5 -2,-0.5 2,-0.4 -0.902 23.1-154.5-125.6 159.2 -25.8 14.3 4.8 54 134 A S E -dE 103 61B 5 7,-2.6 7,-2.7 -2,-0.3 50,-0.2 -0.989 13.3-179.5-131.9 142.0 -24.8 10.8 6.1 55 135 A T > + 0 0 0 48,-2.7 3,-1.7 -2,-0.4 4,-0.2 0.189 33.6 147.7-118.7 13.1 -22.2 8.5 4.7 56 136 A L G > S+ 0 0 31 47,-0.5 3,-1.2 1,-0.3 -2,-0.1 -0.193 71.4 7.6 -58.0 136.2 -22.7 5.6 7.2 57 137 A R G 3 S- 0 0 150 1,-0.2 -1,-0.3 47,-0.1 3,-0.1 0.677 129.8 -69.1 63.0 20.9 -22.2 2.1 5.9 58 138 A G G < S+ 0 0 2 -3,-1.7 2,-0.5 1,-0.2 -1,-0.2 0.630 106.9 114.0 79.3 13.5 -20.8 3.5 2.6 59 139 A K < - 0 0 110 -3,-1.2 2,-0.5 -4,-0.2 -1,-0.2 -0.980 62.1-134.2-120.0 126.8 -24.1 4.9 1.3 60 140 A V + 0 0 56 -2,-0.5 2,-0.4 -5,-0.1 -5,-0.2 -0.648 30.6 175.5 -80.6 119.9 -24.7 8.7 0.9 61 141 A S B -E 54 0B 14 -7,-2.7 -7,-2.6 -2,-0.5 -5,-0.1 -0.988 26.2-173.4-124.3 137.3 -28.0 9.7 2.3 62 142 A T + 0 0 88 -2,-0.4 2,-0.2 -9,-0.2 -10,-0.2 0.227 46.6 127.6-107.4 14.3 -29.4 13.2 2.6 63 143 A K >> - 0 0 104 1,-0.2 4,-2.3 -9,-0.1 3,-0.7 -0.507 63.0-135.7 -67.8 136.3 -32.5 12.1 4.5 64 144 A L H 3> S+ 0 0 87 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.891 106.5 60.4 -56.0 -40.5 -33.0 14.0 7.7 65 145 A R H 34 S+ 0 0 166 1,-0.2 -1,-0.2 2,-0.2 -2,-0.0 0.829 111.5 39.0 -53.7 -36.8 -33.7 10.7 9.5 66 146 A D H <4 S+ 0 0 17 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.804 115.4 49.8 -87.6 -34.0 -30.2 9.4 8.5 67 147 A a H < S+ 0 0 0 -4,-2.3 -29,-1.4 -15,-0.2 -2,-0.2 0.580 85.6 114.4 -83.4 -11.8 -28.3 12.6 9.1 68 148 A A B < S-l 38 0C 26 -4,-1.5 2,-0.5 -31,-0.2 -29,-0.2 -0.320 75.7-107.5 -61.6 143.1 -29.7 13.2 12.6 69 149 A D + 0 0 17 -31,-0.9 -32,-0.2 1,-0.1 -1,-0.1 -0.580 36.4 173.9 -74.8 119.4 -27.4 13.0 15.6 70 150 A Q S S+ 0 0 126 -34,-0.9 -1,-0.1 -2,-0.5 -33,-0.1 0.379 80.1 39.4-103.8 1.1 -28.0 9.9 17.6 71 151 A N S S- 0 0 45 -35,-0.3 36,-0.1 34,-0.1 -34,-0.1 0.776 91.3-130.6-116.0 -52.6 -25.0 10.5 19.9 72 152 A G S > S+ 0 0 0 -36,-0.1 4,-2.2 160,-0.1 5,-0.2 -0.037 81.6 98.9 120.7 -28.7 -24.8 14.3 20.8 73 153 A H H > S+ 0 0 6 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.929 84.4 47.4 -59.4 -50.7 -21.1 14.8 20.0 74 154 A G H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.900 111.2 51.1 -56.0 -46.0 -21.7 16.2 16.5 75 155 A T H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 156,-0.3 0.892 111.6 48.7 -59.5 -38.8 -24.4 18.6 17.8 76 156 A H H X S+ 0 0 0 -4,-2.2 4,-1.6 2,-0.2 155,-0.3 0.944 112.6 46.4 -66.0 -49.2 -21.9 19.8 20.5 77 157 A V H X S+ 0 0 0 -4,-2.7 4,-1.5 1,-0.2 3,-0.2 0.923 112.7 50.4 -62.4 -42.4 -19.0 20.3 18.0 78 158 A I H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 3,-0.3 0.915 106.2 56.2 -63.1 -41.0 -21.3 22.2 15.6 79 159 A G H X S+ 0 0 1 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.829 102.9 54.5 -58.9 -36.5 -22.6 24.5 18.4 80 160 A T H < S+ 0 0 4 -4,-1.6 13,-2.3 -3,-0.2 -1,-0.2 0.873 116.7 37.9 -68.6 -35.0 -19.1 25.6 19.2 81 161 A I H < S+ 0 0 0 -4,-1.5 13,-3.1 -3,-0.3 -2,-0.2 0.922 137.8 6.3 -73.9 -45.1 -18.5 26.6 15.6 82 162 A A H < + 0 0 1 -4,-3.0 -3,-0.2 10,-0.2 -2,-0.2 0.145 68.7 148.6-144.0 21.0 -21.9 28.0 14.8 83 163 A A < - 0 0 0 -4,-2.0 9,-3.0 -5,-0.2 -38,-0.2 -0.402 59.8-100.1 -59.6 137.2 -24.5 28.3 17.6 84 164 A L - 0 0 31 -40,-2.6 2,-1.0 7,-0.2 4,-0.1 -0.268 20.8-124.8 -68.0 145.1 -26.6 31.4 16.8 85 165 A N S S+ 0 0 89 10,-0.3 2,-0.2 6,-0.1 6,-0.1 -0.788 70.7 101.6 -88.5 101.4 -26.0 34.8 18.4 86 166 A N S S- 0 0 56 -2,-1.0 -82,-0.1 4,-0.4 -42,-0.0 -0.622 87.8 -57.7-153.5-148.0 -29.5 35.5 19.8 87 167 A D S S+ 0 0 143 -2,-0.2 -83,-1.3 -84,-0.1 2,-0.3 0.460 104.2 58.3 -93.4 -1.0 -31.4 35.4 23.0 88 168 A I B S-A 3 0A 37 -85,-0.3 -2,-0.3 2,-0.2 -85,-0.2 -0.869 92.6 -15.4-129.4 155.3 -30.9 31.7 23.9 89 169 A G S S- 0 0 2 -87,-2.2 -84,-2.0 -2,-0.3 2,-0.2 -0.295 94.9 -38.8 76.9-125.1 -28.4 29.0 24.6 90 170 A V - 0 0 2 -86,-0.2 -4,-0.4 -2,-0.2 2,-0.3 -0.426 52.1-125.1-124.5-156.7 -24.8 29.6 23.7 91 171 A V - 0 0 1 -2,-0.2 -7,-0.2 -6,-0.1 -81,-0.1 -0.941 19.1-128.6-159.3 136.1 -23.1 31.2 20.7 92 172 A G - 0 0 0 -9,-3.0 -11,-0.3 -2,-0.3 -10,-0.2 -0.267 28.2-107.0 -81.9 170.6 -20.4 29.8 18.3 93 173 A V S S+ 0 0 0 -13,-2.3 -11,-0.2 1,-0.3 -12,-0.2 0.885 124.2 24.8 -60.5 -38.0 -17.1 31.3 17.2 94 174 A A S > S- 0 0 0 -13,-3.1 3,-1.9 -14,-0.2 -1,-0.3 -0.756 79.9-179.8-127.9 76.7 -18.7 32.1 13.8 95 175 A P T 3 S+ 0 0 3 0, 0.0 -10,-0.3 0, 0.0 -71,-0.2 0.514 77.6 44.2 -71.6 -3.9 -22.3 32.3 14.8 96 176 A G T 3 S+ 0 0 10 -73,-2.8 -72,-0.2 -12,-0.1 2,-0.2 0.293 84.8 123.4-112.4 6.2 -23.6 33.1 11.2 97 177 A V < - 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