==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-AUG-08 2ZRQ . COMPND 2 MOLECULE: TK-SUBTILISIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS KODAKARAENSIS; . AUTHOR S.TANAKA,Y.TAKEUCHI,H.MATSUMURA,Y.KOGA,K.TAKANO,S.KANAYA . 318 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11677.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 209 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 24 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 23.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 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 . 6 0 0 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 0 119 0, 0.0 235,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 139.7 -1.0 17.2 -22.7 2 82 A P - 0 0 73 0, 0.0 87,-2.2 0, 0.0 3,-0.1 -0.326 360.0 -93.0 -67.9 152.4 -3.2 15.9 -19.7 3 83 A A B -A 88 0A 83 85,-0.2 85,-0.3 1,-0.1 84,-0.1 -0.349 55.1 -85.4 -64.4 143.8 -2.7 17.2 -16.1 4 84 A Q - 0 0 51 83,-1.4 2,-0.3 82,-0.1 86,-0.2 -0.194 46.8-176.7 -58.0 132.6 -0.4 15.2 -13.9 5 85 A T - 0 0 71 84,-2.8 86,-0.1 83,-0.1 -1,-0.0 -0.953 24.7-129.5-121.9 150.7 -1.7 12.2 -12.0 6 86 A I - 0 0 65 -2,-0.3 5,-0.1 84,-0.1 84,-0.1 -0.888 26.6-131.7 -96.8 108.9 0.1 9.9 -9.5 7 87 A P >> - 0 0 16 0, 0.0 3,-1.3 0, 0.0 4,-1.1 -0.274 22.7-115.6 -55.7 143.7 -0.3 6.2 -10.5 8 88 A W H 3> S+ 0 0 63 1,-0.3 4,-2.7 219,-0.2 5,-0.1 0.821 112.5 60.8 -57.0 -30.7 -1.4 4.1 -7.4 9 89 A G H 3> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.814 97.6 57.3 -68.5 -30.3 1.8 2.1 -7.5 10 90 A I H <4>S+ 0 0 2 -3,-1.3 5,-1.8 2,-0.2 -1,-0.2 0.891 112.6 41.3 -66.6 -43.3 4.0 5.2 -7.0 11 91 A E H ><5S+ 0 0 94 -4,-1.1 3,-2.0 3,-0.2 -2,-0.2 0.901 109.5 60.3 -67.5 -44.1 2.1 5.9 -3.7 12 92 A R H 3<5S+ 0 0 30 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.853 104.7 47.8 -52.9 -40.0 2.1 2.2 -2.8 13 93 A V T 3<5S- 0 0 0 -4,-1.8 296,-3.6 -5,-0.1 297,-0.3 0.270 114.3-119.6 -89.1 12.3 6.0 2.0 -2.7 14 94 A K T < 5 + 0 0 98 -3,-2.0 296,-1.0 294,-0.2 -3,-0.2 0.834 65.4 141.0 60.1 42.7 6.0 5.2 -0.6 15 95 A A >>< + 0 0 0 -5,-1.8 3,-1.8 294,-0.2 4,-0.7 0.888 52.2 65.5 -84.8 -42.8 8.0 7.4 -3.1 16 96 A P G >4 S+ 0 0 31 0, 0.0 3,-1.0 0, 0.0 4,-0.3 0.860 96.9 55.7 -56.0 -38.3 6.4 10.9 -2.9 17 97 A S G 34 S+ 0 0 82 1,-0.2 4,-0.2 2,-0.1 3,-0.2 0.587 103.0 58.8 -70.3 -9.2 7.4 11.6 0.7 18 98 A V G X> S+ 0 0 3 -3,-1.8 4,-2.2 -4,-0.1 3,-1.6 0.762 82.2 84.2 -81.9 -29.2 11.1 10.9 -0.2 19 99 A W T << S+ 0 0 41 -3,-1.0 -2,-0.1 -4,-0.7 4,-0.1 0.707 81.8 59.5 -54.5 -32.9 11.3 13.7 -2.9 20 100 A S T 34 S+ 0 0 113 -4,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.813 113.3 39.8 -64.4 -35.9 12.1 16.5 -0.4 21 101 A I T <4 S- 0 0 75 -3,-1.6 2,-0.3 1,-0.3 -2,-0.2 0.955 142.3 -32.1 -68.2 -60.6 15.2 14.6 0.6 22 102 A T < - 0 0 6 -4,-2.2 -1,-0.3 1,-0.0 -2,-0.2 -0.954 34.1-159.8-158.3 142.3 15.9 13.6 -3.1 23 103 A D S S- 0 0 40 -2,-0.3 73,-2.6 -4,-0.1 74,-0.6 0.196 72.7 -89.1 -98.9 13.6 14.0 12.7 -6.3 24 104 A G S S+ 0 0 0 72,-0.2 2,-1.5 71,-0.2 74,-0.5 0.359 90.4 132.2 95.4 -3.7 17.1 10.9 -7.6 25 105 A S + 0 0 80 72,-0.2 2,-0.6 3,-0.1 72,-0.1 -0.238 23.8 131.1 -76.5 46.4 18.6 14.1 -9.2 26 106 A V > - 0 0 16 -2,-1.5 3,-2.4 1,-0.1 72,-0.3 -0.927 61.5-135.1 -95.6 121.0 22.1 13.4 -7.7 27 107 A S T 3 S+ 0 0 89 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.0 0.691 97.6 60.1 -64.6 -23.8 24.3 13.8 -10.7 28 108 A V T 3 S+ 0 0 4 113,-0.1 2,-0.5 231,-0.1 113,-0.4 0.704 90.7 88.7 -73.3 -18.2 26.4 10.7 -10.1 29 109 A I < + 0 0 0 -3,-2.4 69,-0.9 -5,-0.2 2,-0.3 -0.690 47.5 164.3 -93.3 129.4 23.3 8.4 -10.3 30 110 A Q E -b 98 0B 9 -2,-0.5 119,-2.7 117,-0.2 120,-1.0 -0.985 24.8-146.5-133.7 148.2 22.0 6.8 -13.5 31 111 A V E -bc 99 150B 0 67,-2.5 69,-3.1 -2,-0.3 2,-0.6 -0.964 11.6-151.0-111.4 118.9 19.6 4.0 -14.1 32 112 A A E -bc 100 151B 0 118,-3.1 120,-3.4 -2,-0.5 2,-0.6 -0.840 8.8-164.3 -90.5 125.4 20.1 1.8 -17.2 33 113 A V E -bc 101 152B 0 67,-3.0 69,-2.4 -2,-0.6 2,-0.8 -0.952 4.5-158.4-113.7 112.9 16.9 0.3 -18.5 34 114 A L E +b 102 0B 0 118,-2.1 120,-0.4 -2,-0.6 69,-0.2 -0.852 48.0 105.1 -99.2 105.3 17.5 -2.6 -20.9 35 115 A D E S-b 103 0B 0 67,-1.6 69,-2.0 -2,-0.8 70,-1.9 -0.670 84.1 -46.5-157.7-156.5 14.3 -2.9 -22.9 36 116 A T S S- 0 0 1 1,-0.3 34,-0.8 67,-0.2 35,-0.3 0.460 91.4 -95.0 -78.5 -0.0 12.5 -2.2 -26.3 37 117 A G - 0 0 0 32,-0.2 2,-0.4 65,-0.2 -1,-0.3 -0.705 43.7 -87.2 115.2-173.5 13.9 1.4 -26.5 38 118 A V B -l 68 0C 0 29,-1.3 2,-1.6 -2,-0.2 31,-0.8 -0.998 18.8-120.0-140.8 146.1 12.5 4.8 -25.4 39 119 A D > - 0 0 12 -2,-0.4 3,-2.1 29,-0.2 7,-0.1 -0.666 41.8-167.9 -72.9 85.9 10.3 7.5 -26.8 40 120 A Y T 3 S+ 0 0 78 -2,-1.6 9,-0.2 1,-0.3 -1,-0.2 0.643 75.9 43.0 -66.4 -22.4 13.2 9.9 -26.3 41 121 A D T 3 S+ 0 0 81 -3,-0.1 -1,-0.3 4,-0.1 6,-0.1 0.155 74.6 139.6-107.0 16.7 11.4 13.2 -26.8 42 122 A H X> - 0 0 0 -3,-2.1 4,-3.1 1,-0.2 3,-2.4 -0.446 58.0-131.6 -60.6 127.9 8.3 12.3 -24.8 43 123 A P T 34 S+ 0 0 50 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.797 106.1 50.8 -57.7 -28.6 7.5 15.5 -22.9 44 124 A D T 34 S+ 0 0 0 1,-0.1 40,-2.4 2,-0.1 187,-0.1 0.363 125.1 26.3 -87.6 5.2 7.2 13.6 -19.6 45 125 A L T X> S+ 0 0 2 -3,-2.4 3,-2.3 38,-0.2 4,-0.6 0.617 91.3 91.9-127.9 -37.1 10.5 11.8 -20.1 46 126 A A G >< S+ 0 0 40 -4,-3.1 3,-1.8 1,-0.3 -2,-0.1 0.772 83.5 53.0 -50.5 -49.0 12.9 13.8 -22.3 47 127 A A G 34 S+ 0 0 88 -4,-0.3 -1,-0.3 1,-0.3 -3,-0.1 0.729 110.6 50.2 -61.5 -24.1 14.9 15.9 -19.7 48 128 A N G <4 S+ 0 0 16 -3,-2.3 51,-3.3 34,-0.1 2,-1.0 0.538 83.5 102.9 -88.5 -10.3 15.7 12.6 -17.7 49 129 A I E << +d 99 0B 32 -3,-1.8 51,-0.2 -4,-0.6 3,-0.1 -0.650 39.2 166.4 -79.2 102.6 17.0 10.8 -20.9 50 130 A A E + 0 0 49 49,-2.4 2,-0.3 -2,-1.0 50,-0.2 0.737 66.6 8.6 -88.2 -26.3 20.8 10.9 -20.5 51 131 A W E -d 100 0B 31 48,-1.4 50,-3.5 2,-0.1 2,-0.5 -0.967 52.8-167.1-162.1 140.3 21.6 8.3 -23.1 52 132 A a E +d 101 0B 14 -2,-0.3 2,-0.3 48,-0.2 50,-0.2 -0.983 28.1 160.8-135.1 107.7 19.7 6.4 -25.8 53 133 A V E -d 102 0B 0 48,-3.0 50,-2.8 -2,-0.5 2,-0.4 -0.907 25.3-149.3-133.0 156.1 21.7 3.5 -27.2 54 134 A S E -dE 103 61B 6 7,-2.3 7,-2.3 -2,-0.3 50,-0.2 -0.982 14.8-179.6-127.0 143.9 21.0 0.3 -29.1 55 135 A T > + 0 0 0 48,-2.8 3,-1.1 -2,-0.4 5,-0.1 0.192 35.3 145.8-121.7 15.9 22.8 -3.0 -29.1 56 136 A L G > S+ 0 0 30 47,-0.4 3,-1.3 1,-0.3 -2,-0.1 -0.240 71.4 2.1 -60.2 135.7 20.5 -4.8 -31.6 57 137 A R G 3 S- 0 0 230 1,-0.3 -1,-0.3 47,-0.1 2,-0.1 0.845 128.7 -63.9 59.5 38.5 22.2 -7.3 -33.9 58 138 A G G < S+ 0 0 40 -3,-1.1 2,-0.4 1,-0.2 -1,-0.3 0.089 107.4 116.4 80.7 -24.4 25.6 -6.8 -32.3 59 139 A K < - 0 0 169 -3,-1.3 2,-0.6 -2,-0.1 -1,-0.2 -0.657 57.9-144.1 -86.8 128.5 26.0 -3.1 -33.3 60 140 A V + 0 0 72 -2,-0.4 2,-0.4 -5,-0.1 -5,-0.2 -0.807 34.9 167.6 -83.0 120.4 26.2 -0.4 -30.7 61 141 A S B -E 54 0B 20 -7,-2.3 -7,-2.3 -2,-0.6 -5,-0.1 -1.000 36.2-172.5-139.1 139.1 24.4 2.6 -32.1 62 142 A T + 0 0 84 -2,-0.4 -10,-0.1 -9,-0.2 5,-0.1 0.237 43.4 135.8-107.7 11.2 23.1 5.9 -30.7 63 143 A K > - 0 0 143 1,-0.1 4,-1.8 -9,-0.1 3,-0.3 -0.382 62.1-127.6 -55.0 133.0 21.3 6.9 -34.0 64 144 A L H > S+ 0 0 90 1,-0.2 4,-2.1 2,-0.2 3,-0.2 0.896 107.8 48.7 -55.1 -46.3 17.9 8.2 -32.7 65 145 A R H 4 S+ 0 0 206 1,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.843 110.8 51.3 -64.4 -36.5 15.9 5.9 -34.9 66 146 A D H 4 S+ 0 0 58 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.829 117.5 39.3 -62.3 -35.2 17.9 2.9 -33.9 67 147 A a H < S+ 0 0 0 -4,-1.8 -29,-1.3 -3,-0.2 -2,-0.2 0.644 91.8 108.9 -95.0 -20.2 17.4 3.7 -30.2 68 148 A A B < S-l 38 0C 16 -4,-2.1 2,-0.6 -5,-0.2 -29,-0.2 -0.185 79.3-102.1 -59.1 146.9 13.7 4.8 -30.3 69 149 A D + 0 0 12 -31,-0.8 -32,-0.2 1,-0.1 -1,-0.1 -0.656 38.3 173.7 -73.9 118.0 11.0 2.5 -28.8 70 150 A Q S S+ 0 0 103 -34,-0.8 -1,-0.1 -2,-0.6 -33,-0.1 0.340 79.8 40.8-101.5 0.3 9.2 0.7 -31.6 71 151 A N S S- 0 0 57 -35,-0.3 36,-0.1 34,-0.1 -2,-0.1 0.774 92.7-129.1-110.8 -52.0 7.1 -1.4 -29.1 72 152 A G S > S+ 0 0 0 -35,-0.1 4,-2.0 160,-0.1 5,-0.2 -0.069 83.1 97.2 120.1 -32.3 6.0 0.8 -26.2 73 153 A H H > S+ 0 0 44 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.903 82.8 47.8 -56.5 -51.3 7.2 -1.5 -23.3 74 154 A G H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.896 111.4 50.6 -59.9 -42.5 10.5 0.4 -22.7 75 155 A T H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 156,-0.4 0.889 111.9 48.6 -63.9 -42.0 8.8 3.8 -22.6 76 156 A H H X S+ 0 0 0 -4,-2.0 4,-1.4 2,-0.2 155,-0.3 0.948 113.6 45.8 -59.0 -49.3 6.3 2.5 -20.1 77 157 A V H X S+ 0 0 0 -4,-2.6 4,-1.4 1,-0.2 3,-0.4 0.943 113.1 49.8 -61.6 -47.3 8.9 0.9 -17.8 78 158 A I H X S+ 0 0 1 -4,-2.7 4,-3.0 1,-0.2 3,-0.3 0.890 106.8 55.3 -62.1 -40.1 11.1 4.0 -17.9 79 159 A G H X S+ 0 0 1 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.818 103.3 56.1 -66.0 -28.7 8.1 6.3 -17.1 80 160 A T H < S+ 0 0 4 -4,-1.4 13,-2.2 -3,-0.4 -1,-0.2 0.865 115.6 38.1 -68.2 -34.4 7.5 4.2 -13.9 81 161 A I H < S+ 0 0 0 -4,-1.4 13,-3.2 -3,-0.3 -2,-0.2 0.935 139.6 2.2 -76.1 -46.0 11.1 4.9 -12.8 82 162 A A H < + 0 0 0 -4,-3.0 -3,-0.2 10,-0.2 -2,-0.2 0.149 67.1 150.2-144.5 17.7 11.5 8.5 -13.9 83 163 A A < - 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