==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-JUN-09 3A3P . COMPND 2 MOLECULE: TK-SUBTILISIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS KODAKARENSIS; . AUTHOR S.TANAKA,H.MATSUMURA,Y.KOGA,K.TAKANO,S.KANAYA . 383 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13678.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 263 68.7 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 . 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 . 77 20.1 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 0 0 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 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 0 116 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 133.7 34.7 6.1 26.2 2 82 A P - 0 0 70 0, 0.0 87,-2.2 0, 0.0 3,-0.1 -0.416 360.0 -93.1 -72.3 150.0 32.1 4.5 28.5 3 83 A A B -A 88 0A 83 85,-0.2 85,-0.3 1,-0.1 2,-0.1 -0.279 58.3 -87.3 -55.3 149.8 30.9 0.9 27.9 4 84 A Q - 0 0 49 83,-1.1 2,-0.3 84,-0.1 86,-0.2 -0.374 46.1-178.0 -71.2 136.2 27.7 0.7 25.8 5 85 A T - 0 0 78 84,-2.4 86,-0.1 -3,-0.1 83,-0.0 -0.934 28.4-126.5-118.9 159.3 24.2 1.0 27.2 6 86 A I - 0 0 59 -2,-0.3 84,-0.1 84,-0.2 5,-0.1 -0.907 33.6-129.8 -99.0 109.7 20.8 0.8 25.6 7 87 A P >> - 0 0 13 0, 0.0 4,-1.4 0, 0.0 3,-0.5 -0.233 22.0-112.0 -55.2 151.1 18.9 4.0 26.6 8 88 A W H 3> S+ 0 0 64 219,-0.2 4,-2.4 1,-0.2 5,-0.1 0.841 114.7 59.7 -60.6 -32.9 15.4 3.3 28.0 9 89 A G H 3> S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.894 101.5 52.1 -65.0 -41.9 13.8 4.9 25.0 10 90 A I H <4>S+ 0 0 3 -3,-0.5 5,-1.7 1,-0.2 -1,-0.2 0.874 112.7 46.3 -58.4 -42.1 15.4 2.6 22.5 11 91 A E H ><5S+ 0 0 97 -4,-1.4 3,-1.7 1,-0.2 -2,-0.2 0.897 108.9 55.9 -64.9 -42.9 14.0 -0.4 24.6 12 92 A R H 3<5S+ 0 0 31 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.849 105.4 50.4 -62.1 -40.8 10.5 1.2 24.8 13 93 A V T 3<5S- 0 0 0 -4,-2.0 296,-3.1 -5,-0.1 297,-0.4 0.272 112.7-120.8 -81.0 9.6 10.1 1.5 21.1 14 94 A K T < 5 + 0 0 94 -3,-1.7 296,-1.6 294,-0.2 -3,-0.2 0.880 64.2 141.9 56.8 43.8 11.1 -2.2 20.7 15 95 A A >>< + 0 0 0 -5,-1.7 3,-2.1 294,-0.2 4,-0.7 0.874 53.0 66.6 -79.7 -45.0 14.1 -1.6 18.4 16 96 A P G >4 S+ 0 0 33 0, 0.0 3,-1.0 0, 0.0 4,-0.4 0.848 96.6 55.7 -55.4 -34.8 16.6 -4.2 19.7 17 97 A S G 34 S+ 0 0 80 1,-0.2 3,-0.3 2,-0.1 4,-0.2 0.682 101.9 60.1 -70.3 -14.0 14.6 -7.2 18.5 18 98 A V G X> S+ 0 0 2 -3,-2.1 3,-2.6 1,-0.2 4,-2.1 0.795 83.1 82.4 -76.3 -26.0 14.5 -5.8 14.9 19 99 A W T << S+ 0 0 39 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.1 0.758 81.2 59.7 -64.1 -27.9 18.3 -5.8 14.6 20 100 A S T 34 S+ 0 0 117 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.1 0.758 113.7 40.5 -64.7 -23.9 18.6 -9.4 13.6 21 101 A I T <4 S- 0 0 51 -3,-2.6 2,-0.3 1,-0.4 -2,-0.2 0.912 138.6 -28.1 -87.8 -54.3 16.4 -8.6 10.6 22 102 A T < - 0 0 7 -4,-2.1 -1,-0.4 1,-0.0 -2,-0.1 -0.954 32.9-159.9-158.6 148.4 18.0 -5.2 9.8 23 103 A D S S- 0 0 52 -2,-0.3 73,-2.8 -3,-0.1 74,-0.6 0.173 70.3 -94.9-103.2 8.4 19.9 -2.4 11.7 24 104 A G S S+ 0 0 0 72,-0.2 2,-1.7 71,-0.2 74,-0.4 0.413 85.5 136.0 92.2 3.5 19.0 -0.1 8.7 25 105 A S + 0 0 74 72,-0.2 2,-0.5 3,-0.1 72,-0.1 -0.218 22.0 134.8 -81.1 49.1 22.3 -0.6 6.8 26 106 A V > - 0 0 18 -2,-1.7 3,-2.3 1,-0.1 72,-0.2 -0.896 59.0-131.9 -96.0 126.0 20.5 -1.1 3.5 27 107 A S T 3 S+ 0 0 99 -2,-0.5 -1,-0.1 1,-0.3 232,-0.0 0.729 100.8 54.4 -59.6 -30.1 22.6 1.0 1.0 28 108 A V T 3 S+ 0 0 8 113,-0.1 2,-0.5 231,-0.1 113,-0.4 0.660 94.0 90.6 -75.5 -15.0 19.7 2.9 -0.7 29 109 A I < + 0 0 0 -3,-2.3 69,-0.8 -5,-0.1 2,-0.3 -0.726 46.4 159.8 -94.4 124.3 18.4 4.1 2.7 30 110 A Q E -b 98 0B 12 -2,-0.5 119,-2.5 117,-0.2 120,-0.9 -0.983 27.7-144.1-134.4 148.7 19.5 7.4 4.3 31 111 A V E -bc 99 150B 0 67,-2.4 69,-2.5 -2,-0.3 2,-0.6 -0.973 13.3-147.6-112.0 121.7 17.9 9.6 7.1 32 112 A A E -bc 100 151B 0 118,-3.4 120,-3.5 -2,-0.5 2,-0.7 -0.824 10.4-163.5 -89.9 120.9 18.2 13.3 6.7 33 113 A V E -bc 101 152B 0 67,-2.9 69,-2.8 -2,-0.6 2,-0.9 -0.903 2.7-160.7-108.4 110.6 18.4 15.1 10.1 34 114 A L E +bc 102 153B 0 118,-2.3 120,-0.5 -2,-0.7 69,-0.2 -0.814 47.9 100.7 -94.0 104.8 17.8 18.8 9.8 35 115 A D E S-b 103 0B 1 67,-2.0 70,-2.2 -2,-0.9 69,-2.2 -0.561 86.5 -43.6-157.3-148.2 19.2 20.3 13.0 36 116 A T S S- 0 0 0 1,-0.3 34,-0.9 67,-0.2 2,-0.2 0.463 89.0-101.7 -85.1 -1.1 22.2 22.1 14.5 37 117 A G - 0 0 0 65,-0.2 2,-0.3 32,-0.2 -1,-0.3 -0.703 43.7 -80.1 109.8-164.5 24.7 20.0 12.7 38 118 A V B -l 68 0C 0 29,-1.3 2,-1.6 -2,-0.2 31,-1.0 -0.996 16.4-121.9-147.7 144.5 26.8 17.0 14.0 39 119 A D > - 0 0 12 -2,-0.3 3,-2.0 29,-0.2 6,-0.1 -0.702 43.2-171.9 -71.2 82.9 29.9 16.0 15.9 40 120 A Y T 3 S+ 0 0 87 -2,-1.6 9,-0.2 1,-0.3 -1,-0.2 0.675 74.9 48.2 -70.6 -16.9 31.0 14.3 12.8 41 121 A D T 3 S+ 0 0 79 -3,-0.1 -1,-0.3 4,-0.1 5,-0.1 0.420 75.4 138.3 -98.9 0.3 34.0 12.5 14.3 42 122 A H X> - 0 0 0 -3,-2.0 4,-3.1 1,-0.2 3,-2.3 -0.216 58.3-132.3 -46.1 124.9 32.1 11.3 17.4 43 123 A P T 34 S+ 0 0 56 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.775 105.9 48.0 -54.9 -26.6 33.4 7.7 17.9 44 124 A D T 34 S+ 0 0 0 1,-0.1 40,-2.3 2,-0.1 -2,-0.1 0.362 125.2 27.6 -98.1 7.0 29.8 6.4 18.3 45 125 A L T X> S+ 0 0 1 -3,-2.3 3,-2.2 38,-0.2 4,-0.5 0.590 90.6 91.1-128.9 -32.8 28.5 8.2 15.2 46 126 A A G >< S+ 0 0 41 -4,-3.1 3,-1.6 1,-0.3 -2,-0.1 0.801 83.8 55.5 -51.6 -45.9 31.3 8.7 12.7 47 127 A A G 34 S+ 0 0 85 1,-0.3 -1,-0.3 -4,-0.3 -3,-0.0 0.699 109.4 48.7 -61.2 -23.5 30.8 5.5 10.6 48 128 A N G <4 S+ 0 0 17 -3,-2.2 51,-3.5 34,-0.1 2,-1.1 0.465 81.4 102.3 -96.0 -6.3 27.1 6.4 10.0 49 129 A I E << +d 99 0B 30 -3,-1.6 51,-0.2 -4,-0.5 3,-0.1 -0.722 40.3 168.1 -85.4 103.8 27.6 10.0 8.8 50 130 A A E + 0 0 51 49,-2.2 2,-0.3 -2,-1.1 50,-0.2 0.717 65.2 7.4 -87.7 -28.2 27.3 9.7 5.0 51 131 A W E -d 100 0B 31 48,-1.4 50,-3.0 2,-0.0 2,-0.4 -0.965 56.9-161.4-162.2 140.8 27.0 13.4 4.2 52 132 A a E +d 101 0B 9 -2,-0.3 2,-0.3 48,-0.2 50,-0.2 -0.996 23.1 163.8-131.7 122.8 27.3 16.6 6.1 53 133 A V E -d 102 0B 0 48,-2.9 50,-3.2 -2,-0.4 2,-0.4 -0.958 21.0-153.3-140.9 154.6 25.8 19.8 4.7 54 134 A S E +dE 103 61B 2 7,-2.4 7,-2.5 -2,-0.3 50,-0.2 -0.994 14.3 179.5-131.2 142.3 24.8 23.3 5.9 55 135 A T > + 0 0 0 48,-2.7 3,-1.5 -2,-0.4 4,-0.2 0.199 33.6 146.4-119.3 12.7 22.2 25.7 4.6 56 136 A L G > S+ 0 0 6 47,-0.5 3,-1.0 1,-0.3 49,-0.1 -0.225 72.2 6.6 -58.0 133.7 22.8 28.5 7.1 57 137 A R G 3 S- 0 0 142 1,-0.2 -1,-0.3 47,-0.2 3,-0.1 0.740 128.7 -69.3 67.4 23.9 22.3 32.1 5.8 58 138 A G G < S+ 0 0 3 -3,-1.5 2,-0.4 1,-0.2 -1,-0.2 0.697 106.5 114.0 72.8 19.7 21.0 30.7 2.5 59 139 A K < - 0 0 97 -3,-1.0 2,-0.6 -4,-0.2 -1,-0.2 -0.981 62.0-133.8-122.1 138.4 24.3 29.3 1.2 60 140 A V + 0 0 61 -2,-0.4 2,-0.4 -5,-0.1 -5,-0.2 -0.807 30.0 174.9 -94.1 123.0 24.9 25.6 0.7 61 141 A S B -E 54 0B 13 -7,-2.5 -7,-2.4 -2,-0.6 -5,-0.1 -0.998 25.6-174.0-133.5 136.7 28.1 24.4 2.1 62 142 A T + 0 0 85 -2,-0.4 2,-0.2 -9,-0.2 -10,-0.2 0.235 48.0 125.1-111.2 8.3 29.4 20.9 2.4 63 143 A K >> - 0 0 101 1,-0.1 4,-1.7 -9,-0.1 3,-0.9 -0.542 63.8-134.1 -75.4 134.8 32.5 21.9 4.4 64 144 A L H 3> S+ 0 0 87 1,-0.3 4,-1.8 -2,-0.2 -24,-0.1 0.833 106.4 59.8 -54.5 -40.2 33.1 20.1 7.7 65 145 A R H 34 S+ 0 0 165 1,-0.2 -1,-0.3 2,-0.2 -2,-0.0 0.854 112.3 38.7 -53.1 -40.3 33.8 23.4 9.4 66 146 A D H <4 S+ 0 0 24 -3,-0.9 -2,-0.2 1,-0.2 -1,-0.2 0.712 117.5 47.8 -87.4 -26.6 30.4 24.7 8.4 67 147 A a H < S+ 0 0 0 -4,-1.7 -29,-1.3 -15,-0.1 -2,-0.2 0.648 84.9 110.9 -90.4 -19.2 28.4 21.5 9.0 68 148 A A B < S-l 38 0C 26 -4,-1.8 2,-0.4 -31,-0.2 -29,-0.2 -0.235 79.0-101.4 -59.5 146.3 29.8 20.7 12.5 69 149 A D + 0 0 19 -31,-1.0 -32,-0.2 1,-0.1 -1,-0.1 -0.542 37.1 175.9 -71.6 122.4 27.5 21.0 15.5 70 150 A Q S S+ 0 0 128 -34,-0.9 -1,-0.1 -2,-0.4 -33,-0.1 0.378 80.8 38.9-104.2 3.4 28.0 24.2 17.5 71 151 A N S S- 0 0 47 -35,-0.2 36,-0.1 34,-0.1 -34,-0.1 0.772 91.9-128.0-117.6 -51.5 25.1 23.5 19.8 72 152 A G S > S+ 0 0 0 -35,-0.1 4,-2.1 160,-0.1 5,-0.2 -0.057 84.2 97.1 122.3 -27.8 24.9 19.8 20.8 73 153 A H H > S+ 0 0 8 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.927 83.0 48.5 -63.6 -47.1 21.2 19.2 19.8 74 154 A G H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.901 111.4 51.0 -56.8 -45.2 21.9 17.8 16.3 75 155 A T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 156,-0.3 0.889 111.5 48.2 -60.7 -40.8 24.5 15.4 17.7 76 156 A H H X S+ 0 0 1 -4,-2.1 4,-1.4 2,-0.2 155,-0.3 0.943 113.3 45.7 -66.0 -51.3 22.0 14.2 20.4 77 157 A V H X S+ 0 0 0 -4,-2.7 4,-1.4 1,-0.2 3,-0.3 0.911 112.1 52.8 -59.9 -40.7 19.1 13.7 17.9 78 158 A I H X S+ 0 0 2 -4,-2.8 4,-2.8 -5,-0.2 -1,-0.2 0.907 105.8 53.5 -65.5 -37.3 21.4 11.9 15.5 79 159 A G H X S+ 0 0 1 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.798 102.6 57.5 -68.9 -27.9 22.6 9.4 18.1 80 160 A T H < S+ 0 0 6 -4,-1.4 13,-2.6 -3,-0.3 -1,-0.2 0.889 116.3 36.4 -68.0 -36.5 19.1 8.5 19.0 81 161 A I H < S+ 0 0 0 -4,-1.4 13,-2.9 11,-0.3 16,-0.2 0.919 138.7 6.5 -71.9 -47.0 18.5 7.4 15.4 82 162 A A H < + 0 0 1 -4,-2.8 -3,-0.2 10,-0.2 -2,-0.2 0.153 68.6 147.2-141.1 19.3 21.9 6.0 14.5 83 163 A A < - 0 0 0 -4,-1.8 9,-2.9 -5,-0.2 -38,-0.2 -0.410 60.1-101.7 -59.4 139.2 24.5 5.6 17.4 84 164 A L - 0 0 31 -40,-2.3 2,-1.0 7,-0.2 4,-0.1 -0.267 18.9-123.8 -72.1 149.2 26.5 2.5 16.4 85 165 A N S S+ 0 0 89 10,-0.3 2,-0.2 6,-0.1 6,-0.1 -0.832 71.2 106.3 -91.6 101.7 25.9 -0.9 18.1 86 166 A N S S- 0 0 50 -2,-1.0 -82,-0.1 4,-0.4 -42,-0.0 -0.522 86.8 -62.6-151.4-149.2 29.5 -1.5 19.4 87 167 A D S S+ 0 0 142 -2,-0.2 -83,-1.1 -84,-0.1 2,-0.3 0.423 103.2 59.5 -99.5 6.0 31.3 -1.5 22.7 88 168 A I B S-A 3 0A 37 -85,-0.3 -2,-0.4 2,-0.2 -85,-0.2 -0.847 92.6 -14.1-130.0 161.5 30.9 2.1 23.7 89 169 A G S S- 0 0 3 -87,-2.2 -84,-2.4 -2,-0.3 2,-0.1 -0.220 95.9 -38.0 65.1-125.3 28.4 4.9 24.4 90 170 A V - 0 0 2 -86,-0.2 -4,-0.4 -2,-0.1 2,-0.3 -0.406 50.9-123.2-121.7-159.9 24.8 4.3 23.4 91 171 A V - 0 0 1 -2,-0.1 -7,-0.2 -6,-0.1 -81,-0.1 -0.965 20.2-132.7-152.2 138.6 22.9 2.7 20.4 92 172 A G - 0 0 0 -9,-2.9 -11,-0.3 -2,-0.3 -10,-0.2 -0.363 29.4-105.0 -86.3 172.9 20.4 4.2 18.1 93 173 A V S S+ 0 0 0 -13,-2.6 -11,-0.2 1,-0.3 -12,-0.2 0.872 124.0 26.1 -56.4 -41.2 17.1 2.8 16.9 94 174 A A S > S- 0 0 0 -13,-2.9 3,-2.0 -14,-0.2 -1,-0.3 -0.744 78.6-179.6-125.3 76.5 18.6 2.0 13.5 95 175 A P T 3 S+ 0 0 2 0, 0.0 -10,-0.3 0, 0.0 -71,-0.2 0.533 78.5 45.3 -67.8 -6.9 22.3 1.6 14.5 96 176 A G T 3 S+ 0 0 10 -73,-2.8 -72,-0.2 -12,-0.1 2,-0.1 0.358 84.1 120.8-108.2 4.2 23.4 0.9 10.9 97 177 A V < - 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