==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-SEP-12 4GY0 . COMPND 2 MOLECULE: ARYLESTERASE VARIANT OF PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR C.J.JACKSON,N.TOKURIKI,D.S.TAWFIK . 653 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23069.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 472 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 219 33.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 4.0 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 7 0 0 4 4 1 3 2 2 3 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 5 8 2 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 PARALLEL BRIDGES PER LADDER . 0 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 4 2 0 0 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 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 36 A R 0 0 167 0, 0.0 2,-0.4 0, 0.0 9,-0.2 0.000 360.0 360.0 360.0 129.4 34.3 27.4 -2.9 2 37 A I E -A 9 0A 4 7,-2.2 7,-2.0 322,-0.1 2,-0.3 -0.972 360.0-118.9-126.7 132.7 31.3 25.9 -0.9 3 38 A N E +A 8 0A 51 -2,-0.4 2,-0.2 5,-0.2 88,-0.2 -0.597 35.1 174.6 -80.6 136.5 31.5 25.1 2.8 4 39 A T E > -A 7 0A 2 3,-1.1 3,-1.9 -2,-0.3 125,-0.4 -0.779 50.2 -95.1-128.2 174.0 30.9 21.4 3.9 5 40 A V T 3 S+ 0 0 7 84,-2.5 85,-0.1 1,-0.3 74,-0.1 0.612 128.0 47.0 -70.6 -7.9 31.2 19.6 7.2 6 41 A R T 3 S- 0 0 94 1,-0.5 -1,-0.3 83,-0.3 84,-0.1 0.182 125.5 -87.9-110.9 15.1 34.7 18.7 6.2 7 42 A G E < -A 4 0A 26 -3,-1.9 -3,-1.1 122,-0.1 -1,-0.5 -0.558 69.4 -24.0 107.4-177.7 35.8 22.1 5.0 8 43 A P E -A 3 0A 63 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.434 54.3-173.4 -74.7 142.2 35.7 24.1 1.7 9 44 A I E -A 2 0A 14 -7,-2.0 -7,-2.2 -2,-0.1 2,-0.1 -0.949 24.8-110.4-130.4 155.1 35.5 22.3 -1.6 10 45 A T >> - 0 0 44 -2,-0.3 3,-1.6 -9,-0.2 4,-0.7 -0.461 31.5-106.9 -84.1 158.7 35.6 23.7 -5.1 11 46 A I H >> S+ 0 0 67 1,-0.3 3,-0.9 2,-0.2 4,-0.6 0.832 119.0 56.8 -50.9 -38.6 32.7 23.9 -7.5 12 47 A S H 34 S+ 0 0 108 1,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.761 101.6 57.6 -69.8 -22.4 34.1 21.0 -9.6 13 48 A E H <4 S+ 0 0 99 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.662 88.4 76.5 -80.4 -17.6 34.2 18.7 -6.6 14 49 A V H << + 0 0 1 -3,-0.9 -1,-0.2 -4,-0.7 74,-0.2 0.942 67.5 158.9 -62.3 -49.8 30.4 19.0 -5.8 15 50 A G < + 0 0 21 -4,-0.6 2,-0.2 -3,-0.1 -1,-0.1 -0.184 54.2 10.1 62.7-157.4 29.2 16.7 -8.6 16 51 A F S S- 0 0 32 43,-0.4 45,-3.0 303,-0.1 46,-2.0 -0.409 82.3-165.0 -56.8 121.9 25.8 15.0 -8.5 17 52 A T E -b 62 0B 3 298,-2.6 2,-0.7 44,-0.2 246,-0.2 -0.942 28.6-152.8-125.3 133.0 23.9 16.7 -5.6 18 53 A L E -b 63 0B 0 44,-2.1 46,-2.5 -2,-0.4 3,-0.2 -0.916 21.0-166.6 -97.5 108.1 20.8 15.9 -3.6 19 54 A T E + 0 0 10 244,-0.8 2,-0.3 -2,-0.7 245,-0.1 0.506 68.8 42.5 -84.2 -4.5 19.8 19.4 -2.6 20 55 A H E S+ 0 0 2 243,-0.2 246,-1.8 45,-0.1 245,-0.3 -0.701 78.6 117.2-145.0 91.5 17.2 18.7 0.1 21 56 A E E -b 65 0B 0 43,-2.7 45,-1.9 -2,-0.3 2,-0.3 -0.802 39.9-146.1-140.8 176.2 18.0 15.9 2.6 22 57 A H - 0 0 13 245,-1.4 3,-0.2 -2,-0.2 248,-0.1 -0.986 14.0-154.6-144.6 147.4 18.6 15.1 6.3 23 58 A I S S+ 0 0 0 1,-0.3 246,-2.6 -2,-0.3 247,-0.6 0.872 92.3 0.6 -78.5 -44.3 20.8 12.7 8.2 24 59 A C E -d 270 0C 11 244,-0.2 2,-0.7 245,-0.2 -1,-0.3 -0.996 61.2-146.9-147.6 134.6 18.4 12.9 11.2 25 60 A G E +d 271 0C 3 245,-2.4 247,-2.6 -2,-0.3 248,-1.0 -0.900 53.3 116.9-103.5 105.9 15.2 14.7 11.9 26 61 A S - 0 0 2 45,-2.7 2,-0.3 -2,-0.7 47,-0.2 -0.375 59.9 -81.9-141.8-146.3 15.2 15.5 15.6 27 62 A S >> - 0 0 1 45,-0.3 3,-2.0 44,-0.2 4,-0.6 -0.947 55.9 -76.4-136.2 153.0 15.2 18.4 18.1 28 63 A A T 34 S- 0 0 11 42,-0.3 329,-0.1 -2,-0.3 328,-0.1 -0.225 115.2 -0.2 -51.6 132.8 18.0 20.5 19.5 29 64 A G T 3> S+ 0 0 19 44,-0.2 4,-1.6 328,-0.1 -1,-0.3 0.295 101.9 110.7 75.8 -11.1 20.0 18.6 22.1 30 65 A F H <> S+ 0 0 0 -3,-2.0 4,-2.7 1,-0.2 -2,-0.1 0.890 70.9 52.3 -70.6 -43.1 17.9 15.5 21.8 31 66 A L H < S+ 0 0 9 -4,-0.6 -1,-0.2 1,-0.2 7,-0.1 0.903 114.4 46.0 -61.1 -37.2 20.4 13.1 20.1 32 67 A R H 4 S+ 0 0 46 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.843 117.5 42.4 -73.0 -31.4 22.8 13.9 22.9 33 68 A A H < S+ 0 0 0 -4,-1.6 419,-0.4 1,-0.2 -2,-0.2 0.787 131.3 17.7 -85.3 -30.2 20.3 13.5 25.7 34 69 A W >< + 0 0 18 -4,-2.7 3,-2.5 -5,-0.1 4,-0.4 -0.333 63.5 155.8-141.7 53.2 18.5 10.4 24.6 35 70 A P G > S+ 0 0 19 0, 0.0 3,-1.9 0, 0.0 9,-0.1 0.793 70.9 72.2 -54.8 -25.6 20.6 8.6 21.9 36 71 A E G > S+ 0 0 79 1,-0.3 3,-2.2 2,-0.2 -5,-0.1 0.703 77.0 76.1 -66.5 -21.0 18.7 5.3 22.9 37 72 A F G < S+ 0 0 37 -3,-2.5 -1,-0.3 1,-0.3 -6,-0.1 0.838 102.0 41.7 -54.6 -31.5 15.7 6.6 21.2 38 73 A F G < S- 0 0 30 -3,-1.9 2,-1.6 -4,-0.4 -1,-0.3 0.082 126.4-101.6 -99.7 21.9 17.5 5.7 18.0 39 74 A G S < S- 0 0 56 -3,-2.2 2,-0.3 4,-0.1 3,-0.1 -0.505 90.3 -29.0 85.7 -67.6 18.8 2.4 19.4 40 75 A S > - 0 0 35 -2,-1.6 4,-2.1 1,-0.1 5,-0.2 -0.943 58.8-106.7-164.6 163.9 22.2 4.1 20.0 41 76 A R H > S+ 0 0 57 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.929 123.9 55.3 -55.9 -43.4 24.2 6.9 18.4 42 77 A E H > S+ 0 0 139 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.855 106.7 49.3 -58.9 -38.3 26.4 4.1 17.1 43 78 A A H > S+ 0 0 45 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.891 109.9 50.7 -68.8 -40.5 23.4 2.5 15.4 44 79 A L H X S+ 0 0 6 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.929 110.1 50.2 -63.8 -42.5 22.3 5.8 13.8 45 80 A V H X S+ 0 0 16 -4,-2.5 4,-3.0 1,-0.2 5,-0.2 0.942 110.2 49.9 -60.9 -49.2 25.8 6.4 12.4 46 81 A E H X S+ 0 0 95 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.904 112.6 46.3 -57.0 -45.0 26.0 2.9 10.9 47 82 A K H X S+ 0 0 50 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.932 114.2 47.7 -64.9 -44.8 22.6 3.2 9.2 48 83 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.905 111.4 50.4 -63.5 -41.9 23.4 6.7 7.9 49 84 A V H X S+ 0 0 11 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.927 112.8 46.1 -63.2 -44.5 26.8 5.6 6.6 50 85 A R H X S+ 0 0 133 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.927 113.2 50.7 -60.7 -44.3 25.3 2.6 4.8 51 86 A G H X S+ 0 0 18 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.891 113.2 44.4 -60.9 -40.5 22.5 4.8 3.4 52 87 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.852 109.7 54.9 -77.8 -33.4 25.0 7.3 2.1 53 88 A R H X S+ 0 0 136 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.903 107.9 50.9 -63.9 -38.1 27.3 4.7 0.6 54 89 A R H X S+ 0 0 112 -4,-2.2 4,-1.0 2,-0.2 -2,-0.2 0.923 110.7 48.1 -60.7 -46.8 24.4 3.3 -1.3 55 90 A A H ><>S+ 0 0 0 -4,-1.7 5,-2.1 1,-0.2 3,-0.6 0.923 111.4 51.2 -58.1 -44.7 23.5 6.8 -2.6 56 91 A R H ><5S+ 0 0 77 -4,-2.5 3,-1.8 1,-0.3 -2,-0.2 0.871 105.3 54.1 -62.6 -39.3 27.2 7.3 -3.6 57 92 A A H 3<5S+ 0 0 93 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.724 105.4 56.5 -68.5 -20.1 27.3 4.0 -5.5 58 93 A A T <<5S- 0 0 30 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.291 133.3 -90.6 -90.1 7.8 24.3 5.4 -7.4 59 94 A G T < 5S+ 0 0 26 -3,-1.8 -43,-0.4 1,-0.3 -3,-0.2 0.297 78.9 141.0 107.2 -11.3 26.3 8.4 -8.4 60 95 A V < + 0 0 0 -5,-2.1 -1,-0.3 1,-0.1 -43,-0.2 -0.439 16.6 168.7 -69.5 135.1 25.6 10.9 -5.6 61 96 A R + 0 0 87 -45,-3.0 27,-2.6 1,-0.4 2,-0.3 0.700 62.8 22.5-117.6 -28.0 28.6 13.0 -4.5 62 97 A T E -bc 17 88B 0 -46,-2.0 -44,-2.1 25,-0.2 -1,-0.4 -0.985 57.4-167.6-134.9 145.1 27.1 15.7 -2.3 63 98 A I E -bc 18 89B 0 25,-2.4 27,-2.4 -2,-0.3 2,-0.7 -0.975 18.0-136.8-123.6 155.3 24.0 16.1 -0.2 64 99 A V E - c 0 90B 2 -46,-2.5 -43,-2.7 -2,-0.3 2,-1.0 -0.926 12.3-155.0-106.3 112.9 22.6 19.2 1.4 65 100 A D E -b 21 0B 1 25,-2.3 27,-0.3 -2,-0.7 -43,-0.2 -0.794 8.4-172.0 -86.8 106.7 21.4 18.6 5.0 66 101 A V + 0 0 0 -45,-1.9 2,-0.3 -2,-1.0 -1,-0.1 0.205 36.6 135.3 -87.8 16.2 18.8 21.3 5.5 67 102 A S - 0 0 1 -46,-0.3 25,-0.6 5,-0.1 2,-0.1 -0.514 40.7-155.5 -67.8 124.8 18.4 20.4 9.2 68 103 A T > > - 0 0 0 -2,-0.3 5,-2.1 23,-0.1 3,-0.9 -0.345 34.9 -91.2 -90.0 174.0 18.3 23.6 11.3 69 104 A F G > 5S+ 0 0 8 25,-0.5 3,-1.5 1,-0.2 -40,-0.1 0.922 129.5 48.7 -44.9 -49.6 19.2 24.0 15.0 70 105 A D G 3 5S+ 0 0 5 24,-0.3 -42,-0.3 1,-0.3 -1,-0.2 0.631 102.4 61.4 -78.6 -12.1 15.6 23.4 16.0 71 106 A L G < 5S- 0 0 8 -3,-0.9 -45,-2.7 -44,-0.2 -1,-0.3 0.179 123.3-106.9 -88.7 15.5 15.5 20.2 13.8 72 107 A G T < 5 - 0 0 11 -3,-1.5 -45,-0.3 1,-0.2 -3,-0.2 0.678 48.1-171.6 67.6 20.5 18.2 18.9 16.0 73 108 A R < - 0 0 14 -5,-2.1 2,-0.5 -47,-0.2 -44,-0.2 -0.135 6.1-166.5 -38.8 127.0 21.1 19.2 13.5 74 109 A D >> - 0 0 13 1,-0.1 4,-2.1 -50,-0.1 3,-0.6 -0.875 6.4-173.2-124.1 96.1 24.2 17.6 14.9 75 110 A V H 3> S+ 0 0 0 -2,-0.5 4,-2.5 1,-0.3 5,-0.1 0.742 84.8 59.3 -69.7 -21.6 27.2 18.7 12.8 76 111 A R H 3> S+ 0 0 118 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.885 107.6 47.9 -68.1 -37.5 29.5 16.3 14.6 77 112 A L H <> S+ 0 0 2 -3,-0.6 4,-2.4 2,-0.2 5,-0.3 0.927 111.5 50.0 -63.0 -46.7 27.2 13.5 13.4 78 113 A L H X S+ 0 0 3 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.920 110.9 49.5 -59.5 -44.3 27.2 14.9 9.9 79 114 A A H X S+ 0 0 25 -4,-2.5 4,-2.1 2,-0.2 5,-0.2 0.927 111.1 49.1 -62.1 -43.4 31.0 15.2 9.9 80 115 A E H X S+ 0 0 100 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.981 115.4 42.6 -62.0 -53.7 31.4 11.5 11.0 81 116 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 5,-0.2 0.878 112.2 54.1 -58.6 -41.6 29.0 10.1 8.4 82 117 A S H X>S+ 0 0 0 -4,-2.7 5,-1.4 -5,-0.3 4,-1.1 0.904 111.2 46.0 -59.4 -43.9 30.4 12.3 5.6 83 118 A R H <5S+ 0 0 191 -4,-2.1 3,-0.3 -5,-0.2 -2,-0.2 0.938 115.2 45.5 -66.0 -46.1 33.9 11.1 6.3 84 119 A A H <5S+ 0 0 40 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.802 120.8 38.2 -67.8 -33.7 32.9 7.4 6.5 85 120 A A H <5S- 0 0 3 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.543 100.3-131.5 -94.2 -8.6 30.7 7.5 3.4 86 121 A D T <5 + 0 0 82 -4,-1.1 2,-0.4 -3,-0.3 -3,-0.2 0.927 63.7 130.5 49.5 49.7 33.0 9.8 1.4 87 122 A V < - 0 0 0 -5,-1.4 -1,-0.2 -6,-0.2 -25,-0.2 -1.000 60.6-120.4-127.5 131.0 30.0 11.9 0.5 88 123 A H E -c 62 0B 33 -27,-2.6 -25,-2.4 -2,-0.4 2,-0.4 -0.488 27.2-160.1 -67.2 142.1 30.2 15.7 0.9 89 124 A I E -c 63 0B 0 -27,-0.2 -84,-2.5 -2,-0.1 2,-0.5 -0.985 7.4-155.2-126.5 125.7 27.6 17.2 3.3 90 125 A V E -c 64 0B 0 -27,-2.4 -25,-2.3 -2,-0.4 -86,-0.2 -0.851 19.2-144.6 -92.5 127.3 26.6 20.9 3.3 91 126 A A - 0 0 1 -2,-0.5 40,-2.5 38,-0.4 41,-0.8 -0.510 11.8-136.2 -89.7 162.2 25.2 22.0 6.7 92 127 A A E -e 132 0D 0 -25,-0.6 2,-0.2 -27,-0.3 41,-0.2 -0.802 14.6-166.5-118.3 154.5 22.4 24.5 7.3 93 128 A T E +e 133 0D 0 39,-2.4 41,-3.1 -2,-0.3 2,-0.2 -0.631 46.7 83.5-115.8-172.5 21.5 27.4 9.5 94 129 A G E S-e 134 0D 1 39,-0.2 -25,-0.5 -2,-0.2 2,-0.4 -0.733 74.4 -76.0 118.9-171.1 17.9 28.9 9.8 95 130 A V E -e 135 0D 3 39,-1.5 41,-0.9 -2,-0.2 -2,-0.0 -0.989 36.2-170.1-137.9 127.3 14.7 28.1 11.7 96 131 A W - 0 0 47 -2,-0.4 40,-0.2 39,-0.2 -29,-0.0 0.111 51.0 -67.3 -93.1-147.9 12.3 25.3 11.0 97 132 A L S S+ 0 0 59 1,-0.2 48,-0.0 38,-0.1 -26,-0.0 0.405 119.1 57.8 -94.4 1.9 8.8 24.8 12.5 98 133 A D + 0 0 12 330,-0.0 -1,-0.2 2,-0.0 331,-0.1 -0.262 63.5 167.6-129.8 48.2 9.8 24.0 16.1 99 134 A P - 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