==== 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 02-NOV-07 2ZC1 . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; . AUTHOR S.D.LARSEN,R.HAWWA,K.RATIA,B.D.SANTARSIERO,A.D.MESECAR . 333 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13294.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 235 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 21 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 32.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 3.9 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 3 0 0 2 2 1 1 1 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 3 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 1 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 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 91 A S 0 0 150 0, 0.0 4,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 69.1 35.0 20.1 37.9 2 92 A S + 0 0 98 2,-0.1 2,-0.1 0, 0.0 0, 0.0 -0.487 360.0 21.5 -89.3 164.8 32.6 17.5 39.3 3 93 A G S S- 0 0 60 -2,-0.2 2,-0.8 2,-0.1 0, 0.0 -0.440 118.7 -16.7 79.1-155.3 30.2 15.4 37.2 4 94 A L S S- 0 0 63 -2,-0.1 -2,-0.1 227,-0.1 -1,-0.0 -0.779 70.2-168.1 -91.7 107.9 30.8 14.8 33.5 5 95 A V - 0 0 60 -2,-0.8 203,-0.2 -4,-0.2 204,-0.1 -0.714 29.9 -96.1 -99.5 148.9 33.3 17.3 32.1 6 96 A P - 0 0 25 0, 0.0 2,-1.4 0, 0.0 -1,-0.1 -0.270 45.4-102.7 -56.7 144.5 34.0 18.0 28.4 7 97 A R - 0 0 132 1,-0.1 3,-0.1 173,-0.0 199,-0.1 -0.577 56.2 -92.0 -75.6 92.0 37.0 16.1 27.1 8 98 A G S S+ 0 0 66 -2,-1.4 -1,-0.1 1,-0.2 3,-0.1 0.431 93.2 105.2 -6.2 98.4 39.6 18.9 27.0 9 99 A S + 0 0 51 1,-0.4 2,-0.6 171,-0.1 171,-0.2 0.241 69.9 44.7-148.4 -69.0 39.3 20.3 23.4 10 100 A H - 0 0 25 170,-0.3 -1,-0.4 1,-0.1 170,-0.1 -0.805 59.0-176.1 -92.4 122.9 37.5 23.7 23.3 11 101 A M + 0 0 138 -2,-0.6 11,-0.4 1,-0.1 2,-0.3 0.616 63.8 19.6 -94.7 -16.7 38.7 26.0 26.1 12 102 A T S S- 0 0 55 9,-0.1 2,-0.2 10,-0.1 9,-0.2 -0.979 81.3-100.2-148.6 159.5 36.4 29.1 25.7 13 103 A A E -A 20 0A 2 7,-2.2 7,-2.5 -2,-0.3 2,-0.7 -0.567 31.8-137.4 -80.5 144.1 33.1 30.0 24.1 14 104 A Q E -A 19 0A 19 -2,-0.2 88,-0.3 5,-0.2 5,-0.2 -0.905 27.1-179.5-105.1 115.4 33.3 31.7 20.7 15 105 A T E > -A 18 0A 1 3,-2.4 3,-1.8 -2,-0.7 133,-0.4 -0.575 45.3 -98.8-106.0 174.5 30.8 34.6 20.4 16 106 A V T 3 S+ 0 0 3 84,-2.8 85,-0.1 1,-0.3 3,-0.1 0.616 126.5 45.4 -69.5 -9.7 30.1 36.9 17.5 17 107 A T T 3 S- 0 0 67 1,-0.5 -1,-0.3 83,-0.3 2,-0.2 0.243 127.2 -82.8-112.0 9.6 32.3 39.5 19.2 18 108 A G E < S-A 15 0A 25 -3,-1.8 -3,-2.4 130,-0.2 -1,-0.5 -0.665 71.2 -20.5 121.5-176.8 35.1 37.1 20.1 19 109 A A E -A 14 0A 63 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.371 52.0-169.1 -71.4 145.1 36.1 34.5 22.7 20 110 A V E -A 13 0A 17 -7,-2.5 -7,-2.2 -2,-0.1 5,-0.1 -0.999 23.7-115.5-137.8 132.1 34.4 34.6 26.1 21 111 A A >> - 0 0 50 -2,-0.4 3,-2.2 -9,-0.2 4,-0.5 -0.330 27.8-115.9 -65.7 146.4 35.5 32.6 29.3 22 112 A A H >> S+ 0 0 33 311,-0.6 3,-1.4 -11,-0.4 4,-0.5 0.872 116.8 54.9 -50.6 -41.1 33.0 30.0 30.6 23 113 A A H 34 S+ 0 0 89 1,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.657 102.9 58.3 -69.7 -14.2 32.6 32.0 33.8 24 114 A Q H <4 S+ 0 0 113 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.488 85.1 79.5 -93.6 -4.6 31.7 35.1 31.8 25 115 A L H << + 0 0 0 -3,-1.4 47,-0.3 -4,-0.5 74,-0.2 0.923 68.6 172.0 -69.2 -43.9 28.7 33.5 30.1 26 116 A G < + 0 0 12 -4,-0.5 2,-0.1 46,-0.1 45,-0.1 -0.240 53.6 1.7 66.8-159.7 26.3 33.9 33.0 27 117 A A E S-b 71 0B 21 43,-0.7 45,-1.8 301,-0.1 46,-1.6 -0.447 83.0-169.7 -62.8 133.0 22.6 33.1 32.7 28 118 A T E -b 73 0B 7 296,-2.1 243,-0.3 43,-0.2 46,-0.2 -0.959 32.2-145.0-133.8 143.2 22.1 31.9 29.1 29 119 A L E -b 74 0B 4 44,-2.1 46,-3.0 -2,-0.3 3,-0.2 -0.947 21.5-161.3-105.1 108.1 19.2 31.1 26.7 30 120 A P E S+ 0 0 2 0, 0.0 2,-0.2 0, 0.0 242,-0.1 0.432 72.6 33.1 -70.6 -5.0 20.6 28.2 24.7 31 121 A H E S+ 0 0 0 240,-0.2 243,-2.0 45,-0.0 242,-0.4 -0.622 74.4 122.9-159.5 94.8 18.3 28.3 21.7 32 122 A E E -b 76 0B 0 43,-2.1 45,-2.4 -3,-0.2 2,-0.4 -0.881 45.4-130.5-141.1 172.6 16.8 31.5 20.3 33 123 A H E -d 276 0C 2 242,-1.9 244,-2.6 -2,-0.3 245,-0.3 -0.931 10.1-171.9-133.3 110.8 16.7 33.4 17.0 34 124 A V E S+ 0 0 0 -2,-0.4 244,-1.6 1,-0.3 2,-0.3 0.977 88.0 2.0 -62.2 -54.2 17.6 37.1 16.7 35 125 A I E S+d 278 0C 3 242,-0.2 2,-0.3 241,-0.1 -1,-0.3 -0.938 76.2 176.8-129.3 155.7 16.4 37.0 13.1 36 126 A F E -d 279 0C 7 242,-1.3 244,-2.9 -2,-0.3 2,-0.3 -0.976 9.5-178.0-158.9 143.0 14.9 34.1 11.1 37 127 A G - 0 0 0 45,-2.0 47,-0.1 -2,-0.3 244,-0.1 -0.992 28.6-122.4-144.9 136.0 13.5 33.4 7.7 38 128 A Y > - 0 0 120 -2,-0.3 3,-2.4 242,-0.3 4,-0.2 -0.549 53.2 -82.5 -73.2 143.2 12.1 30.2 6.2 39 129 A P T 3 S+ 0 0 45 0, 0.0 -1,-0.1 0, 0.0 43,-0.1 -0.222 122.2 37.7 -48.7 124.2 13.9 29.1 3.0 40 130 A G T >> S+ 0 0 58 -3,-0.1 3,-1.3 73,-0.0 4,-0.6 0.073 79.7 110.0 117.0 -19.4 12.4 31.2 0.2 41 131 A Y G X4 S+ 0 0 78 -3,-2.4 3,-1.3 1,-0.3 7,-0.1 0.845 75.2 58.0 -55.9 -34.7 12.1 34.4 2.1 42 132 A A G >4 S+ 0 0 62 1,-0.3 3,-1.1 -4,-0.2 -1,-0.3 0.789 96.1 63.0 -69.3 -25.4 14.9 35.9 0.1 43 133 A G G <4 S+ 0 0 75 -3,-1.3 3,-0.3 1,-0.3 -1,-0.3 0.720 98.8 56.5 -69.3 -17.0 12.9 35.2 -3.1 44 134 A D G - 0 0 95 -2,-0.5 4,-2.6 1,-0.2 5,-0.2 -0.844 13.7-170.2 -97.2 96.2 14.5 47.0 7.2 52 142 A H H > S+ 0 0 74 -2,-1.1 4,-3.2 1,-0.2 5,-0.3 0.922 80.0 48.1 -56.1 -50.8 17.9 47.1 8.9 53 143 A A H > S+ 0 0 68 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.914 114.8 45.9 -58.9 -43.4 17.3 50.1 11.1 54 144 A A H > S+ 0 0 42 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.894 114.8 47.5 -66.1 -40.7 13.9 48.7 12.3 55 145 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.946 112.1 49.0 -66.9 -46.4 15.4 45.2 12.9 56 146 A L H X S+ 0 0 42 -4,-3.2 4,-2.5 -5,-0.2 5,-0.3 0.920 112.8 48.9 -59.7 -41.6 18.4 46.6 14.8 57 147 A A H X S+ 0 0 57 -4,-2.2 4,-1.9 -5,-0.3 -1,-0.2 0.927 114.8 43.1 -63.5 -46.2 16.1 48.8 17.0 58 148 A S H X S+ 0 0 42 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.899 116.1 47.6 -68.3 -40.7 13.8 45.9 17.8 59 149 A C H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.873 111.3 49.3 -71.2 -37.5 16.5 43.4 18.4 60 150 A T H X S+ 0 0 15 -4,-2.5 4,-2.8 -5,-0.3 5,-0.2 0.909 108.5 55.0 -68.8 -35.9 18.6 45.7 20.6 61 151 A E H X S+ 0 0 120 -4,-1.9 4,-2.1 -5,-0.3 -2,-0.2 0.934 111.0 45.2 -60.1 -44.0 15.5 46.5 22.6 62 152 A T H X S+ 0 0 27 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.926 111.5 51.9 -64.9 -43.1 15.0 42.7 23.2 63 153 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.900 110.1 49.8 -60.3 -40.0 18.7 42.3 24.0 64 154 A R H X S+ 0 0 133 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.894 108.7 52.1 -65.1 -40.4 18.4 45.1 26.6 65 155 A A H X S+ 0 0 26 -4,-2.1 4,-1.0 -5,-0.2 -1,-0.2 0.838 110.1 49.0 -63.7 -36.3 15.3 43.5 28.2 66 156 A L H ><>S+ 0 0 0 -4,-1.9 5,-2.2 2,-0.2 3,-0.7 0.923 108.5 52.3 -69.5 -44.8 17.2 40.2 28.5 67 157 A L H ><5S+ 0 0 55 -4,-2.4 3,-2.0 1,-0.3 -2,-0.2 0.893 103.9 58.4 -59.2 -36.2 20.2 41.9 30.1 68 158 A A H 3<5S+ 0 0 79 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.860 103.4 52.8 -59.1 -36.5 17.7 43.5 32.6 69 159 A R T <<5S- 0 0 90 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.429 124.9-106.7 -77.7 -1.0 16.7 39.9 33.6 70 160 A G T < 5S+ 0 0 39 -3,-2.0 2,-0.7 1,-0.3 -43,-0.7 0.586 74.9 142.4 84.8 7.0 20.4 39.1 34.2 71 161 A I E < +b 27 0B 10 -5,-2.2 -1,-0.3 1,-0.2 -43,-0.2 -0.764 20.7 172.8 -84.7 115.9 20.6 37.0 31.0 72 162 A Q E + 0 0 92 -45,-1.8 27,-2.6 -2,-0.7 2,-0.4 0.571 56.7 43.3-101.5 -10.9 24.1 37.8 29.6 73 163 A T E -bc 28 99B 1 -46,-1.6 -44,-2.1 25,-0.2 2,-0.4 -0.996 52.6-172.1-143.7 140.9 24.2 35.3 26.8 74 164 A V E -bc 29 100B 0 25,-2.5 27,-2.4 -2,-0.4 2,-0.7 -0.993 17.7-144.7-128.0 136.4 22.0 34.0 24.0 75 165 A V E - c 0 101B 0 -46,-3.0 -43,-2.1 -2,-0.4 2,-0.7 -0.913 17.5-148.3-100.8 112.2 22.9 31.1 21.7 76 166 A D E -b 32 0B 2 25,-3.6 27,-0.3 -2,-0.7 -43,-0.2 -0.756 12.5-171.1 -83.0 115.8 21.4 31.9 18.3 77 167 A A + 0 0 0 -45,-2.4 -44,-0.1 -2,-0.7 -1,-0.1 0.242 30.2 142.5 -95.4 15.7 20.5 28.6 16.8 78 168 A T - 0 0 1 -46,-0.3 25,-0.4 -43,-0.1 27,-0.1 -0.399 47.5-130.6 -65.6 118.9 19.7 29.9 13.3 79 169 A P > > - 0 0 0 0, 0.0 3,-2.1 0, 0.0 5,-1.0 -0.237 24.0-109.3 -64.3 153.7 20.8 27.4 10.5 80 170 A N T 3 5S+ 0 0 31 25,-3.6 3,-0.5 1,-0.3 4,-0.2 0.814 120.4 49.7 -54.5 -34.5 22.8 28.7 7.6 81 171 A D T 3 5S+ 0 0 20 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.373 100.2 67.2 -90.3 8.2 19.8 28.2 5.3 82 172 A C T < 5S- 0 0 0 -3,-2.1 -45,-2.0 -44,-0.1 -1,-0.2 -0.155 126.6 -72.3-120.5 38.5 17.3 30.0 7.6 83 173 A G T 5 + 0 0 5 -3,-0.5 -3,-0.1 -47,-0.2 -2,-0.1 0.634 66.6 176.4 86.7 15.9 18.4 33.6 7.5 84 174 A R < + 0 0 41 -5,-1.0 -1,-0.2 -4,-0.2 -48,-0.1 -0.281 2.0 176.7 -54.9 132.4 21.6 33.3 9.6 85 175 A N > + 0 0 58 -50,-0.1 4,-2.2 1,-0.1 3,-0.3 -0.699 12.4 178.4-143.7 86.1 23.4 36.7 9.7 86 176 A P H > S+ 0 0 13 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.876 82.7 55.3 -56.6 -41.1 26.5 36.8 11.9 87 177 A A H > S+ 0 0 43 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.893 109.3 47.0 -61.8 -40.6 27.4 40.4 11.0 88 178 A F H > S+ 0 0 1 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.925 109.9 52.9 -66.6 -43.4 23.9 41.6 12.2 89 179 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.889 108.3 52.2 -58.2 -38.0 24.2 39.5 15.4 90 180 A R H X S+ 0 0 86 -4,-2.2 4,-3.2 2,-0.2 5,-0.3 0.893 106.6 52.5 -66.6 -39.0 27.5 41.3 16.0 91 181 A E H X S+ 0 0 68 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.938 111.3 46.6 -60.0 -46.7 25.9 44.7 15.6 92 182 A V H X S+ 0 0 0 -4,-2.4 4,-1.4 1,-0.2 6,-0.4 0.910 115.4 47.0 -61.7 -42.3 23.2 43.8 18.1 93 183 A S H X S+ 0 0 4 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.890 113.3 46.3 -67.0 -43.3 25.9 42.4 20.5 94 184 A E H < S+ 0 0 131 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.911 112.1 53.4 -67.5 -36.7 28.2 45.4 20.1 95 185 A A H < S+ 0 0 67 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.800 126.4 17.4 -66.2 -32.5 25.3 47.8 20.6 96 186 A T H < S- 0 0 28 -4,-1.4 -2,-0.2 2,-0.2 -1,-0.2 0.660 92.6-120.1-116.6 -23.6 24.1 46.2 23.9 97 187 A G < + 0 0 51 -4,-2.7 2,-0.3 1,-0.4 -4,-0.1 0.388 63.9 141.5 93.2 -5.5 26.8 44.1 25.4 98 188 A L - 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