==== 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 4GY1 . COMPND 2 MOLECULE: ARYLESTERASE VARIANT OF PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR C.J.JACKSON,N.TOKURIKI,D.S.TAWFIK . 658 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23038.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 478 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 1.4 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 . 34 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 223 33.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 4.3 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 8 0 0 6 5 1 2 2 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 7 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 . 0 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 35 A D 0 0 116 0, 0.0 11,-1.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 156.0 35.0 29.3 -5.9 2 36 A R E -A 11 0A 138 9,-0.2 2,-0.4 10,-0.1 9,-0.2 -0.897 360.0-158.6-125.3 142.8 34.4 27.3 -2.8 3 37 A I E -A 10 0A 4 7,-2.7 7,-2.6 -2,-0.4 2,-0.4 -0.950 25.9-124.8-115.4 132.5 31.5 25.7 -1.0 4 38 A N E +A 9 0A 51 -2,-0.4 2,-0.2 5,-0.2 88,-0.2 -0.643 33.5 174.5 -79.7 130.8 31.7 24.9 2.7 5 39 A T E > -A 8 0A 3 3,-1.4 3,-1.7 -2,-0.4 125,-0.4 -0.751 49.7 -94.9-122.6 176.3 31.0 21.3 3.8 6 40 A V T 3 S+ 0 0 6 84,-2.6 85,-0.1 1,-0.3 74,-0.1 0.598 128.0 45.8 -72.6 -6.8 31.2 19.5 7.1 7 41 A R T 3 S- 0 0 107 1,-0.5 -1,-0.3 83,-0.2 84,-0.1 0.211 126.4 -87.9-114.2 12.7 34.7 18.5 6.2 8 42 A G E < -A 5 0A 27 -3,-1.7 -3,-1.4 122,-0.1 -1,-0.5 -0.612 69.9 -21.3 114.3-173.3 35.9 21.9 5.0 9 43 A P E -A 4 0A 58 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.515 55.2-174.4 -77.0 136.0 35.8 23.9 1.7 10 44 A I E -A 3 0A 11 -7,-2.6 -7,-2.7 -2,-0.2 2,-0.1 -0.868 24.6-111.1-124.0 157.8 35.5 22.1 -1.6 11 45 A T E >> -A 2 0A 40 -2,-0.3 3,-1.4 -9,-0.2 4,-0.6 -0.490 30.7-109.2 -84.0 161.1 35.7 23.4 -5.2 12 46 A I H >> S+ 0 0 53 -11,-1.0 3,-1.3 1,-0.3 4,-0.6 0.877 118.8 58.4 -54.8 -39.6 32.7 23.5 -7.5 13 47 A S H 34 S+ 0 0 108 1,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.738 102.2 56.0 -65.7 -21.6 34.1 20.7 -9.6 14 48 A E H <4 S+ 0 0 83 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.619 88.8 76.8 -82.5 -16.4 34.1 18.5 -6.5 15 49 A V H << + 0 0 1 -3,-1.3 47,-0.2 -4,-0.6 -1,-0.2 0.931 67.2 160.0 -66.2 -46.7 30.4 18.9 -5.8 16 50 A G < + 0 0 20 -4,-0.6 2,-0.2 46,-0.1 -1,-0.1 -0.116 53.9 8.7 61.1-157.5 29.1 16.5 -8.5 17 51 A F S S- 0 0 29 43,-0.4 45,-3.0 303,-0.1 46,-2.0 -0.397 82.6-165.5 -57.5 116.8 25.6 15.0 -8.4 18 52 A T E -b 63 0B 2 298,-2.8 2,-0.7 -2,-0.2 246,-0.2 -0.918 28.5-151.6-120.2 137.6 23.9 16.7 -5.5 19 53 A L E -b 64 0B 0 44,-2.2 46,-2.6 -2,-0.4 3,-0.2 -0.946 19.1-164.9 -99.1 112.8 20.7 16.1 -3.5 20 54 A T E S+ 0 0 2 244,-0.8 2,-0.3 -2,-0.7 245,-0.1 0.508 71.3 39.9 -84.4 -6.5 19.7 19.6 -2.5 21 55 A H E S+ 0 0 2 243,-0.2 246,-1.8 198,-0.1 245,-0.4 -0.726 78.5 120.9-147.1 96.0 17.2 18.8 0.3 22 56 A E E -b 66 0B 0 43,-2.3 45,-2.2 -2,-0.3 2,-0.3 -0.835 38.4-148.4-142.8 171.1 18.0 16.0 2.6 23 57 A H - 0 0 15 245,-1.4 3,-0.2 -2,-0.3 247,-0.1 -0.987 14.9-154.5-141.3 145.6 18.6 15.2 6.3 24 58 A I S S- 0 0 0 1,-0.3 246,-2.6 -2,-0.3 247,-0.5 0.898 92.1 -1.8 -75.4 -44.2 20.7 12.8 8.2 25 59 A C - 0 0 11 244,-0.2 2,-0.7 245,-0.2 -1,-0.3 -0.994 61.2-145.9-148.0 135.0 18.3 13.0 11.2 26 60 A G B +d 272 0C 1 245,-2.7 247,-2.6 -2,-0.3 248,-1.0 -0.913 53.7 115.6-103.1 112.7 15.2 15.0 11.8 27 61 A S - 0 0 2 45,-2.3 2,-0.3 -2,-0.7 47,-0.2 -0.480 60.8 -81.2-147.4-147.7 15.1 15.8 15.5 28 62 A S >> - 0 0 1 45,-0.2 3,-2.3 44,-0.2 4,-0.5 -0.959 57.7 -72.6-135.7 156.4 15.3 18.6 18.0 29 63 A A T 34 S- 0 0 12 -2,-0.3 331,-0.1 42,-0.3 332,-0.1 -0.191 116.1 -3.1 -52.6 131.7 18.2 20.6 19.4 30 64 A G T 3> S+ 0 0 27 44,-0.2 4,-1.7 331,-0.1 -1,-0.3 0.386 100.3 113.5 71.4 -1.6 20.2 18.6 21.9 31 65 A F H <> S+ 0 0 0 -3,-2.3 4,-2.9 2,-0.2 -2,-0.1 0.908 71.9 52.4 -72.9 -43.2 17.9 15.5 21.7 32 66 A L H < S+ 0 0 9 -4,-0.5 -1,-0.2 1,-0.2 7,-0.1 0.892 114.4 45.8 -55.8 -39.9 20.3 13.1 20.0 33 67 A R H 4 S+ 0 0 51 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.831 117.0 43.0 -72.3 -35.2 22.8 14.0 22.8 34 68 A A H < S+ 0 0 0 -4,-1.7 422,-0.4 1,-0.2 -2,-0.2 0.789 132.2 14.6 -84.5 -30.8 20.2 13.6 25.6 35 69 A W >< + 0 0 21 -4,-2.9 3,-2.0 -5,-0.1 4,-0.3 -0.384 64.0 156.4-144.5 62.8 18.4 10.5 24.5 36 70 A P G > S+ 0 0 19 0, 0.0 3,-1.8 0, 0.0 9,-0.1 0.767 70.5 73.3 -62.0 -23.2 20.4 8.7 21.8 37 71 A E G > S+ 0 0 75 1,-0.3 3,-1.9 2,-0.2 -5,-0.1 0.686 77.4 76.0 -66.5 -16.6 18.6 5.5 22.8 38 72 A F G < S+ 0 0 36 -3,-2.0 -1,-0.3 1,-0.3 3,-0.1 0.820 101.3 42.2 -58.7 -28.9 15.5 6.8 21.1 39 73 A F G < S- 0 0 29 -3,-1.8 2,-1.7 -4,-0.3 -1,-0.3 0.038 127.7-100.8-103.5 21.0 17.3 5.9 17.9 40 74 A G S < S- 0 0 57 -3,-1.9 2,-0.3 4,-0.1 3,-0.1 -0.557 90.3 -31.7 88.3 -70.8 18.5 2.6 19.3 41 75 A S > - 0 0 35 -2,-1.7 4,-2.0 1,-0.1 5,-0.2 -0.951 59.8-103.4-163.2 168.0 21.8 4.2 19.9 42 76 A R H > S+ 0 0 56 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.907 123.8 55.4 -61.2 -38.7 24.0 7.0 18.3 43 77 A E H > S+ 0 0 137 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.876 106.7 48.8 -62.3 -39.1 26.1 4.1 16.9 44 78 A A H > S+ 0 0 45 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.892 111.2 49.9 -68.7 -39.5 23.0 2.5 15.3 45 79 A L H X S+ 0 0 6 -4,-2.0 4,-2.8 1,-0.2 5,-0.2 0.933 112.4 47.9 -64.9 -45.0 22.0 5.8 13.8 46 80 A V H X S+ 0 0 16 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.938 110.7 50.1 -57.1 -52.4 25.5 6.4 12.4 47 81 A E H X S+ 0 0 94 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.907 113.9 45.9 -59.7 -41.8 25.8 2.9 10.9 48 82 A K H X S+ 0 0 43 -4,-2.1 4,-3.0 2,-0.2 5,-0.2 0.958 112.2 48.9 -64.5 -55.3 22.5 3.2 9.2 49 83 A A H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.884 111.8 51.1 -52.5 -42.1 23.2 6.7 7.8 50 84 A V H X S+ 0 0 22 -4,-2.8 4,-2.3 -5,-0.2 -1,-0.2 0.934 111.2 46.9 -62.9 -46.9 26.5 5.5 6.5 51 85 A R H X S+ 0 0 131 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.931 113.7 49.2 -58.2 -43.9 25.0 2.5 4.8 52 86 A G H X S+ 0 0 17 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.907 112.6 46.5 -65.3 -39.9 22.3 4.8 3.3 53 87 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 -5,-0.2 -1,-0.2 0.853 109.8 54.1 -70.4 -32.7 24.8 7.3 2.1 54 88 A R H X S+ 0 0 121 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.896 108.0 50.2 -69.6 -34.7 27.0 4.6 0.6 55 89 A R H X S+ 0 0 111 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.928 111.7 48.6 -63.7 -43.3 23.9 3.3 -1.3 56 90 A A H ><>S+ 0 0 0 -4,-2.1 5,-2.3 1,-0.2 3,-0.6 0.930 110.6 50.8 -59.8 -46.0 23.4 6.9 -2.6 57 91 A R H ><5S+ 0 0 58 -4,-2.9 3,-1.3 1,-0.3 -1,-0.2 0.869 107.1 53.2 -61.8 -38.7 27.0 7.2 -3.5 58 92 A A H 3<5S+ 0 0 92 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.750 106.2 54.0 -68.7 -25.5 26.9 3.9 -5.5 59 93 A A T <<5S- 0 0 28 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.392 133.5 -89.2 -86.8 2.4 23.9 5.3 -7.4 60 94 A G T < 5S+ 0 0 23 -3,-1.3 -43,-0.4 1,-0.3 -3,-0.2 0.264 78.7 140.1 117.3 -12.1 26.0 8.4 -8.3 61 95 A V < + 0 0 0 -5,-2.3 -1,-0.3 1,-0.1 -43,-0.2 -0.434 16.6 169.8 -71.7 137.5 25.4 10.9 -5.6 62 96 A R + 0 0 92 -45,-3.0 27,-2.4 1,-0.4 2,-0.3 0.654 64.1 23.1-116.4 -26.7 28.5 12.9 -4.5 63 97 A T E -bc 18 89B 1 -46,-2.0 -44,-2.2 25,-0.2 -1,-0.4 -0.996 56.4-167.3-139.7 144.9 27.0 15.6 -2.3 64 98 A I E -bc 19 90B 0 25,-2.5 27,-2.3 -2,-0.3 2,-0.7 -0.958 18.6-137.5-123.3 154.3 23.9 16.1 -0.1 65 99 A V E - c 0 91B 1 -46,-2.6 -43,-2.3 -2,-0.3 2,-0.9 -0.944 13.9-153.8-106.2 112.5 22.7 19.3 1.4 66 100 A D E -b 22 0B 1 25,-2.4 27,-0.3 -2,-0.7 -43,-0.2 -0.791 9.6-172.2 -86.9 108.7 21.5 18.6 5.0 67 101 A V + 0 0 1 -45,-2.2 2,-0.4 -2,-0.9 -1,-0.1 0.118 36.1 134.5 -94.2 21.6 18.9 21.4 5.5 68 102 A S - 0 0 1 -46,-0.2 25,-0.6 5,-0.1 2,-0.1 -0.604 41.1-155.9 -69.4 125.3 18.5 20.5 9.2 69 103 A T > > - 0 0 0 -2,-0.4 5,-2.2 23,-0.1 3,-0.9 -0.329 35.9 -88.8 -91.5 175.3 18.5 23.7 11.3 70 104 A F G > 5S+ 0 0 10 25,-0.5 3,-1.5 1,-0.2 -40,-0.1 0.921 129.6 49.1 -44.6 -50.4 19.4 24.2 14.9 71 105 A D G 3 5S+ 0 0 4 1,-0.3 -42,-0.3 24,-0.3 -1,-0.2 0.618 102.9 60.1 -78.0 -12.2 15.7 23.5 15.9 72 106 A L G < 5S- 0 0 11 -3,-0.9 -45,-2.3 -44,-0.2 -1,-0.3 0.133 124.0-105.2 -93.0 17.5 15.5 20.4 13.7 73 107 A G T < 5 - 0 0 11 -3,-1.5 -45,-0.2 1,-0.2 -3,-0.2 0.675 48.3-171.3 72.1 17.4 18.3 19.0 15.9 74 108 A R < - 0 0 13 -5,-2.2 2,-0.5 -47,-0.2 -44,-0.2 -0.148 4.7-168.9 -39.0 123.5 21.2 19.4 13.4 75 109 A D > - 0 0 13 1,-0.1 4,-2.1 -50,-0.1 3,-0.5 -0.877 6.1-171.9-121.1 95.0 24.3 17.7 14.8 76 110 A V H > S+ 0 0 0 -2,-0.5 4,-2.4 1,-0.2 5,-0.1 0.762 84.5 58.8 -63.7 -25.4 27.2 18.7 12.7 77 111 A R H > S+ 0 0 117 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.905 107.1 48.6 -68.0 -38.9 29.6 16.3 14.4 78 112 A L H > S+ 0 0 3 -3,-0.5 4,-2.6 1,-0.2 5,-0.3 0.941 111.6 49.5 -60.6 -48.3 27.2 13.5 13.4 79 113 A L H X S+ 0 0 2 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.909 110.8 49.4 -58.0 -44.2 27.2 14.9 9.8 80 114 A A H X S+ 0 0 25 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.904 111.2 50.3 -62.0 -42.4 31.0 15.1 9.7 81 115 A E H X S+ 0 0 94 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.937 115.2 40.8 -63.0 -47.8 31.3 11.5 11.0 82 116 A V H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.865 113.0 54.4 -74.5 -32.4 28.9 10.1 8.4 83 117 A S H X>S+ 0 0 1 -4,-2.6 4,-1.4 -5,-0.3 5,-1.3 0.942 111.5 45.9 -59.9 -45.3 30.3 12.2 5.6 84 118 A R H <5S+ 0 0 182 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.859 115.2 46.0 -65.4 -39.5 33.8 10.9 6.3 85 119 A A H <5S+ 0 0 43 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.856 120.8 37.2 -74.4 -37.2 32.7 7.3 6.6 86 120 A A H <5S- 0 0 0 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.554 100.5-129.3 -91.4 -9.9 30.5 7.3 3.5 87 121 A D T <5 + 0 0 68 -4,-1.4 2,-0.4 1,-0.2 -3,-0.2 0.926 65.0 129.4 55.8 50.2 32.7 9.6 1.3 88 122 A V < - 0 0 2 -5,-1.3 -1,-0.2 -6,-0.2 -25,-0.2 -0.999 60.6-121.2-131.2 127.8 29.8 11.8 0.4 89 123 A H E -c 63 0B 30 -27,-2.4 -25,-2.5 -2,-0.4 2,-0.4 -0.450 26.2-160.7 -64.6 142.3 30.1 15.6 0.9 90 124 A I E -c 64 0B 0 -27,-0.2 -84,-2.6 -2,-0.1 2,-0.5 -0.988 6.5-157.1-128.4 126.0 27.6 17.1 3.2 91 125 A V E -c 65 0B 1 -27,-2.3 -25,-2.4 -2,-0.4 -86,-0.2 -0.853 19.2-144.7 -95.6 130.4 26.7 20.9 3.3 92 126 A A - 0 0 0 -2,-0.5 40,-2.7 38,-0.4 41,-0.7 -0.480 11.2-137.2 -95.4 164.0 25.2 22.0 6.6 93 127 A A E -e 133 0D 0 -25,-0.6 2,-0.2 -27,-0.3 41,-0.2 -0.830 13.6-165.0-120.4 154.4 22.5 24.6 7.2 94 128 A T E +e 134 0D 0 39,-2.2 41,-2.9 -2,-0.3 2,-0.2 -0.565 47.3 82.0-114.1-168.8 21.6 27.5 9.4 95 129 A G E S-e 135 0D 1 39,-0.2 -25,-0.5 -2,-0.2 2,-0.4 -0.719 74.8 -73.4 110.7-165.6 18.2 29.1 9.6 96 130 A V E -e 136 0D 3 39,-1.6 41,-0.6 -2,-0.2 2,-0.1 -0.981 33.6-167.5-141.9 127.1 15.0 28.2 11.5 97 131 A W - 0 0 53 -2,-0.4 40,-0.2 39,-0.2 -29,-0.0 0.020 51.1 -72.0 -91.9-155.8 12.4 25.5 10.9 98 132 A L S S+ 0 0 46 1,-0.2 48,-0.0 38,-0.1 38,-0.0 0.249 118.2 61.1 -94.3 12.7 8.9 25.2 12.5 99 133 A D + 0 0 14 333,-0.0 -1,-0.2 2,-0.0 334,-0.1 -0.171 63.5 164.8-130.7 48.2 9.9 24.2 16.0 100 134 A P - 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