==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-JUL-12 3VV2 . COMPND 2 MOLECULE: TK-SUBTILISIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS KODAKARENSIS; . AUTHOR R.UEHARA,Y.UEDA,D.J.YOU,K.TAKANO,Y.KOGA,S.KANAYA . 385 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13827.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 9.6 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 . 1 0.3 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 . 34 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 20.5 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 2 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 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 . 7 1 0 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 . 2 0 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 79 A S 0 0 144 0, 0.0 2,-1.1 0, 0.0 236,-0.0 0.000 360.0 360.0 360.0 130.5 39.3 11.5 26.5 2 80 A T - 0 0 132 1,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.646 360.0-151.7 -89.8 88.6 38.2 8.5 28.6 3 81 A Q - 0 0 52 -2,-1.1 3,-0.1 1,-0.1 235,-0.1 -0.453 13.3-138.4 -69.5 121.0 35.3 6.6 26.8 4 82 A P - 0 0 67 0, 0.0 87,-1.8 0, 0.0 3,-0.1 -0.243 32.3 -85.4 -73.6 161.4 33.0 4.8 29.2 5 83 A A B -A 90 0A 85 85,-0.2 85,-0.3 1,-0.1 84,-0.1 -0.374 59.2 -85.4 -72.8 152.7 31.7 1.3 28.5 6 84 A Q - 0 0 48 83,-1.2 2,-0.3 82,-0.1 86,-0.2 -0.177 48.3-178.2 -63.2 141.5 28.5 1.1 26.4 7 85 A T - 0 0 69 84,-2.1 86,-0.3 -3,-0.1 -1,-0.0 -0.935 26.0-127.4-128.5 162.8 25.1 1.4 28.0 8 86 A I - 0 0 53 -2,-0.3 5,-0.1 84,-0.2 84,-0.1 -0.919 29.8-129.0-112.2 109.6 21.6 1.2 26.6 9 87 A P >> - 0 0 12 0, 0.0 4,-1.3 0, 0.0 3,-0.7 -0.191 20.7-115.9 -56.5 147.3 19.6 4.3 27.5 10 88 A W H 3> S+ 0 0 71 1,-0.2 4,-1.1 219,-0.2 5,-0.1 0.783 114.0 61.3 -56.8 -30.9 16.2 3.5 29.0 11 89 A G H 3> S+ 0 0 0 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.860 100.6 52.0 -63.0 -39.3 14.6 5.2 26.0 12 90 A I H <4>S+ 0 0 3 -3,-0.7 5,-1.8 1,-0.2 -1,-0.2 0.895 111.9 46.4 -61.7 -41.7 16.1 2.8 23.5 13 91 A E H <5S+ 0 0 99 -4,-1.3 3,-0.3 1,-0.2 -1,-0.2 0.678 109.0 56.6 -77.0 -19.6 14.8 -0.2 25.5 14 92 A R H <5S+ 0 0 30 -4,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.800 104.5 49.8 -78.6 -37.4 11.3 1.5 25.9 15 93 A V T <5S- 0 0 0 -4,-1.6 296,-3.3 -5,-0.1 297,-0.4 0.310 113.6-120.8 -86.0 9.0 10.8 1.8 22.1 16 94 A K T 5 + 0 0 96 -3,-0.3 296,-1.2 294,-0.2 -3,-0.2 0.883 64.5 142.2 57.1 51.0 11.8 -1.9 21.8 17 95 A A >>< + 0 0 0 -5,-1.8 3,-2.4 294,-0.2 4,-0.6 0.914 52.5 67.4 -89.3 -45.8 14.7 -1.4 19.5 18 96 A P G >4 S+ 0 0 34 0, 0.0 3,-1.0 0, 0.0 4,-0.3 0.803 95.1 56.5 -51.7 -34.0 17.3 -3.9 20.7 19 97 A S G 34 S+ 0 0 78 1,-0.2 3,-0.3 2,-0.1 4,-0.1 0.683 102.1 59.1 -72.7 -12.2 15.3 -7.0 19.6 20 98 A V G X> S+ 0 0 2 -3,-2.4 3,-2.2 1,-0.2 4,-2.0 0.733 82.3 83.9 -80.0 -22.6 15.2 -5.7 16.0 21 99 A W T << S+ 0 0 40 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.1 0.757 81.4 59.4 -61.2 -29.1 18.9 -5.6 15.6 22 100 A S T 34 S+ 0 0 118 -4,-0.3 -1,-0.3 -3,-0.3 3,-0.1 0.698 113.0 42.1 -68.9 -22.5 19.3 -9.2 14.6 23 101 A I T <4 S- 0 0 52 -3,-2.2 2,-0.3 1,-0.4 -2,-0.2 0.923 138.3 -27.7 -86.2 -58.2 17.0 -8.5 11.7 24 102 A T < - 0 0 6 -4,-2.0 -1,-0.4 1,-0.0 238,-0.1 -0.974 35.2-159.2-152.9 147.6 18.5 -5.1 10.7 25 103 A D - 0 0 52 -2,-0.3 73,-2.4 -3,-0.1 74,-0.5 0.256 68.4 -94.8-103.0 8.6 20.4 -2.3 12.5 26 104 A G S S+ 0 0 0 72,-0.2 2,-1.8 71,-0.2 74,-0.4 0.380 88.1 131.0 98.1 -4.2 19.3 -0.1 9.7 27 105 A S + 0 0 70 72,-0.2 2,-0.5 3,-0.1 72,-0.1 -0.442 22.1 138.1 -84.6 63.4 22.4 -0.5 7.6 28 106 A V > - 0 0 17 -2,-1.8 3,-2.3 3,-0.1 72,-0.2 -0.967 58.4-129.4 -98.6 121.7 20.6 -1.2 4.4 29 107 A S T 3 S+ 0 0 102 -2,-0.5 -1,-0.1 1,-0.3 232,-0.0 0.743 102.5 54.2 -51.7 -32.6 22.6 0.8 1.8 30 108 A V T 3 S+ 0 0 13 231,-0.1 2,-0.5 113,-0.1 113,-0.4 0.737 93.6 91.5 -73.5 -19.7 19.6 2.6 0.1 31 109 A I < + 0 0 0 -3,-2.3 69,-0.7 -5,-0.1 2,-0.4 -0.652 45.9 163.2 -86.2 119.9 18.4 4.0 3.6 32 110 A Q E -b 100 0B 11 -2,-0.5 119,-2.8 117,-0.2 120,-1.0 -0.988 24.8-148.7-126.0 149.1 19.6 7.4 4.9 33 111 A V E -bc 101 152B 0 67,-2.5 69,-2.8 -2,-0.4 2,-0.5 -0.986 12.6-150.8-113.6 121.9 18.1 9.5 7.7 34 112 A A E -bc 102 153B 0 118,-2.7 120,-3.5 -2,-0.5 2,-0.7 -0.821 8.0-162.8 -89.3 121.7 18.5 13.3 7.3 35 113 A V E -bc 103 154B 0 67,-3.5 69,-2.2 -2,-0.5 2,-0.9 -0.908 3.2-161.0-111.0 108.0 18.7 15.1 10.6 36 114 A L E +b 104 0B 0 118,-2.0 120,-0.5 -2,-0.7 69,-0.2 -0.793 48.3 102.1 -89.9 104.2 18.1 18.8 10.3 37 115 A D E S-b 105 0B 1 67,-1.6 70,-1.9 -2,-0.9 69,-1.7 -0.599 87.0 -45.5-157.3-155.8 19.5 20.3 13.5 38 116 A T S S- 0 0 1 1,-0.3 34,-0.7 67,-0.2 35,-0.3 0.382 89.4-102.7 -74.9 5.1 22.5 22.2 15.0 39 117 A G - 0 0 0 65,-0.3 2,-0.3 32,-0.2 -1,-0.3 -0.587 42.0 -77.2 101.8-169.9 25.0 20.0 13.2 40 118 A V B -l 70 0C 0 29,-1.3 2,-1.9 -2,-0.2 31,-0.9 -0.983 18.0-123.1-141.6 147.3 27.1 17.1 14.3 41 119 A D > - 0 0 7 -2,-0.3 3,-2.2 29,-0.2 6,-0.1 -0.650 42.2-171.2 -79.3 86.1 30.3 16.3 16.2 42 120 A Y T 3 S+ 0 0 82 -2,-1.9 -1,-0.2 1,-0.3 9,-0.2 0.709 74.8 50.9 -69.6 -15.6 31.3 14.5 13.1 43 121 A D T 3 S+ 0 0 70 -3,-0.1 -1,-0.3 4,-0.1 5,-0.1 0.357 75.3 135.1 -98.0 1.5 34.4 12.9 14.6 44 122 A H X> - 0 0 0 -3,-2.2 4,-3.0 1,-0.2 3,-1.3 -0.253 57.7-134.2 -52.4 135.1 32.6 11.5 17.7 45 123 A P T 34 S+ 0 0 59 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.777 105.1 47.6 -64.7 -26.8 33.8 7.9 18.2 46 124 A D T 34 S+ 0 0 0 1,-0.1 40,-2.9 2,-0.1 -2,-0.1 0.451 126.1 29.0 -94.9 2.0 30.2 6.6 18.8 47 125 A L T X> S+ 0 0 2 -3,-1.3 3,-1.6 38,-0.2 4,-0.5 0.604 91.1 88.6-122.3 -32.8 28.9 8.5 15.7 48 126 A A G >< S+ 0 0 45 -4,-3.0 3,-1.6 1,-0.3 -2,-0.1 0.844 84.1 55.6 -53.8 -44.0 31.6 8.9 13.0 49 127 A A G 34 S+ 0 0 85 1,-0.3 -1,-0.3 -4,-0.3 -3,-0.0 0.825 109.9 49.7 -60.0 -27.8 31.2 5.7 11.0 50 128 A N G <4 S+ 0 0 19 -3,-1.6 51,-3.4 34,-0.1 2,-1.1 0.525 80.4 102.1 -90.1 -4.1 27.5 6.5 10.5 51 129 A I E << +d 101 0B 30 -3,-1.6 51,-0.2 -4,-0.5 3,-0.1 -0.689 40.7 168.9 -84.4 99.1 27.8 10.1 9.3 52 130 A A E + 0 0 51 49,-2.3 2,-0.3 -2,-1.1 50,-0.2 0.751 66.2 9.3 -83.4 -30.0 27.3 9.7 5.5 53 131 A W E -d 102 0B 32 48,-1.5 50,-2.7 2,-0.0 2,-0.4 -0.978 59.4-166.0-155.5 140.2 27.0 13.4 4.6 54 132 A a E +d 103 0B 10 -2,-0.3 2,-0.3 48,-0.2 50,-0.2 -0.997 25.4 150.5-134.6 121.5 27.6 16.6 6.6 55 133 A V E -d 104 0B 0 48,-2.7 50,-3.4 -2,-0.4 2,-0.3 -0.985 28.9-142.9-152.9 158.8 26.3 19.9 5.2 56 134 A S E -dE 105 63B 5 7,-2.7 7,-2.9 -2,-0.3 50,-0.2 -0.951 13.9-177.3-127.7 145.8 25.0 23.3 6.3 57 135 A T > + 0 0 0 48,-2.8 3,-1.8 -2,-0.3 4,-0.3 0.219 33.5 152.6-121.2 19.7 22.3 25.7 5.0 58 136 A L G > S+ 0 0 36 47,-0.5 3,-1.0 1,-0.3 49,-0.1 -0.189 71.0 1.7 -63.2 131.4 22.9 28.5 7.4 59 137 A R G 3 S- 0 0 162 1,-0.2 -1,-0.3 47,-0.2 3,-0.1 0.663 127.8 -64.7 64.3 22.8 22.0 32.0 6.1 60 138 A G G < S+ 0 0 4 -3,-1.8 2,-0.5 1,-0.2 -1,-0.2 0.656 108.9 116.4 84.6 13.2 20.7 30.7 2.8 61 139 A K < - 0 0 125 -3,-1.0 2,-0.5 -4,-0.3 -1,-0.2 -0.962 59.1-141.5-119.4 115.2 24.2 29.4 1.7 62 140 A V - 0 0 46 -2,-0.5 2,-0.4 -5,-0.1 -5,-0.2 -0.597 25.4-179.4 -80.4 123.4 24.7 25.7 1.2 63 141 A S B -E 56 0B 9 -7,-2.9 -7,-2.7 -2,-0.5 -5,-0.1 -0.976 28.9-176.0-127.3 137.0 28.1 24.5 2.4 64 142 A T + 0 0 100 -2,-0.4 2,-0.2 -9,-0.2 -10,-0.1 0.239 50.5 125.3-105.4 6.8 29.6 21.1 2.3 65 143 A K > - 0 0 128 1,-0.1 4,-1.1 -9,-0.1 3,-0.3 -0.503 62.8-137.7 -64.4 140.5 32.6 22.3 4.2 66 144 A L H > S+ 0 0 90 1,-0.2 4,-1.4 2,-0.2 3,-0.5 0.912 102.2 56.3 -66.3 -44.2 33.2 20.3 7.4 67 145 A R H 4 S+ 0 0 194 1,-0.2 -1,-0.2 2,-0.2 -2,-0.0 0.819 110.5 45.0 -54.6 -34.7 34.0 23.4 9.5 68 146 A D H 4 S+ 0 0 48 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.712 113.0 51.1 -81.0 -26.4 30.6 24.9 8.6 69 147 A a H < S+ 0 0 0 -4,-1.1 -29,-1.3 -3,-0.5 -14,-0.2 0.617 85.6 110.9 -87.6 -13.9 28.7 21.6 9.2 70 148 A A B < S-l 40 0C 26 -4,-1.4 2,-0.5 -31,-0.2 -29,-0.2 -0.268 75.9-109.7 -64.6 148.6 30.2 20.9 12.7 71 149 A D + 0 0 16 -31,-0.9 -32,-0.2 1,-0.2 -1,-0.1 -0.667 35.0 174.5 -84.4 122.7 27.9 21.2 15.8 72 150 A Q S S+ 0 0 120 -34,-0.7 -1,-0.2 -2,-0.5 -33,-0.1 0.240 79.2 42.6-103.4 5.0 28.7 24.3 17.9 73 151 A N S S- 0 0 48 -35,-0.3 36,-0.1 34,-0.1 -34,-0.1 0.775 89.8-131.8-116.1 -56.7 25.7 23.6 20.1 74 152 A G S > S+ 0 0 0 -35,-0.1 4,-2.2 -36,-0.1 5,-0.2 -0.090 81.4 97.7 127.1 -33.5 25.3 20.0 21.1 75 153 A H H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.915 85.8 48.8 -54.0 -51.0 21.6 19.5 20.4 76 154 A G H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.925 110.7 49.0 -53.4 -48.2 22.3 17.9 16.9 77 155 A T H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 156,-0.3 0.905 111.6 50.3 -62.7 -37.1 24.9 15.5 18.2 78 156 A H H X S+ 0 0 0 -4,-2.2 4,-1.6 2,-0.2 155,-0.3 0.941 113.1 45.6 -65.0 -53.8 22.5 14.4 21.0 79 157 A V H X S+ 0 0 0 -4,-2.5 4,-1.4 1,-0.2 3,-0.2 0.928 112.3 50.4 -52.7 -51.2 19.6 13.9 18.5 80 158 A I H X S+ 0 0 1 -4,-2.9 4,-2.8 1,-0.2 5,-0.3 0.882 106.6 56.0 -62.2 -36.1 21.8 12.0 16.0 81 159 A G H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.869 102.0 56.5 -71.1 -28.0 23.1 9.7 18.8 82 160 A T H < S+ 0 0 4 -4,-1.6 13,-2.4 -3,-0.2 -1,-0.2 0.886 116.2 36.0 -65.5 -36.7 19.6 8.7 19.7 83 161 A I H < S+ 0 0 0 -4,-1.4 13,-3.0 11,-0.3 16,-0.2 0.902 138.6 8.5 -75.9 -41.9 18.9 7.5 16.1 84 162 A A H < + 0 0 1 -4,-2.8 -3,-0.2 10,-0.2 -2,-0.2 0.358 67.8 148.2-136.9 6.2 22.3 6.2 15.3 85 163 A A < - 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