==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-DEC-06 2OCI . COMPND 2 MOLECULE: VALACYCLOVIR HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.LAI,Z.XU,G.L.AMIDON . 255 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11238.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 5.9 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 15 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 32.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 2 0 1 0 1 0 1 1 2 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 3 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 . 1 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 21 A S 0 0 132 0, 0.0 19,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 138.5 -13.7 155.9 -4.6 2 22 A V - 0 0 63 17,-0.1 2,-0.5 15,-0.0 17,-0.2 -0.936 360.0-151.2-121.8 139.7 -16.2 158.8 -5.0 3 23 A T E -A 18 0A 95 15,-2.5 15,-2.3 -2,-0.4 2,-0.3 -0.937 8.9-158.9-113.1 130.4 -18.3 160.5 -2.3 4 24 A S E +A 17 0A 64 -2,-0.5 2,-0.3 13,-0.2 13,-0.2 -0.839 26.0 141.0-106.6 144.5 -21.7 162.1 -3.1 5 25 A A E -A 16 0A 34 11,-2.2 11,-2.1 -2,-0.3 2,-0.3 -0.964 39.5-115.9-166.2 175.5 -23.3 164.8 -0.9 6 26 A K E -A 15 0A 98 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.945 20.2-169.9-127.0 149.2 -25.3 168.0 -0.9 7 27 A V E -A 14 0A 26 7,-1.9 7,-2.3 -2,-0.3 2,-0.5 -0.996 30.4-109.4-139.2 141.8 -24.3 171.5 0.4 8 28 A A E +A 13 0A 64 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.600 44.4 166.6 -75.4 120.5 -26.5 174.6 0.9 9 29 A V E > -A 12 0A 7 3,-2.9 3,-2.0 -2,-0.5 78,-0.1 -0.981 63.6 -23.8-140.2 123.3 -25.7 177.2 -1.7 10 30 A N T 3 S- 0 0 72 -2,-0.4 3,-0.1 1,-0.3 73,-0.1 0.830 127.8 -44.7 45.0 43.9 -27.8 180.3 -2.5 11 31 A G T 3 S+ 0 0 82 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.523 121.5 92.9 84.4 5.4 -31.0 178.8 -1.2 12 32 A V E < S-A 9 0A 13 -3,-2.0 -3,-2.9 -5,-0.1 2,-1.1 -0.974 73.6-124.5-134.4 149.0 -30.6 175.4 -2.8 13 33 A Q E -A 8 0A 98 54,-0.4 2,-0.4 -2,-0.3 -5,-0.2 -0.776 35.6-159.8 -90.8 99.7 -29.2 172.0 -1.8 14 34 A L E -A 7 0A 0 -7,-2.3 -7,-1.9 -2,-1.1 2,-0.2 -0.665 5.9-140.7 -86.4 133.9 -26.7 171.3 -4.6 15 35 A H E +A 6 0A 23 43,-0.4 43,-2.2 -2,-0.4 2,-0.3 -0.627 28.6 165.0 -89.8 148.9 -25.6 167.7 -5.2 16 36 A Y E -AB 5 57A 31 -11,-2.1 -11,-2.2 -2,-0.2 2,-0.4 -0.984 29.1-137.3-158.5 160.0 -22.0 167.0 -6.0 17 37 A Q E -AB 4 56A 22 39,-2.4 39,-2.6 -2,-0.3 2,-0.4 -0.944 22.8-169.4-121.1 143.6 -19.5 164.1 -6.2 18 38 A Q E +AB 3 55A 60 -15,-2.3 -15,-2.5 -2,-0.4 2,-0.3 -0.995 12.1 159.5-139.6 144.6 -15.9 164.4 -4.9 19 39 A T E + B 0 54A 9 35,-2.3 35,-2.6 -2,-0.4 -17,-0.1 -0.967 34.0 48.7-154.3 163.7 -12.7 162.3 -5.2 20 40 A G - 0 0 10 -19,-0.4 33,-0.2 -2,-0.3 30,-0.2 0.086 55.5-124.9 88.2 160.9 -9.0 162.7 -4.8 21 41 A E + 0 0 154 28,-3.0 32,-0.3 31,-0.4 29,-0.2 0.289 59.9 132.1-125.3 4.8 -6.6 164.2 -2.3 22 42 A G - 0 0 6 30,-2.2 29,-0.2 27,-0.8 30,-0.2 -0.096 61.5-128.5 -61.0 158.5 -4.6 166.5 -4.5 23 43 A D S S+ 0 0 159 27,-0.4 2,-0.8 28,-0.2 29,-0.2 0.526 91.2 82.2 -85.0 -5.8 -3.9 170.2 -3.7 24 44 A H E S-c 52 0A 31 27,-1.6 29,-1.7 72,-0.0 2,-0.3 -0.874 75.0-149.9-102.5 105.4 -5.2 171.4 -7.1 25 45 A A E -c 53 0A 5 -2,-0.8 72,-2.4 70,-0.5 2,-0.4 -0.601 14.8-172.2 -80.0 131.9 -9.0 171.6 -6.9 26 46 A V E -cd 54 97A 1 27,-2.8 29,-2.8 -2,-0.3 2,-0.5 -0.984 11.2-155.9-128.6 132.4 -10.9 171.0 -10.1 27 47 A L E -cd 55 98A 1 70,-2.5 72,-2.8 -2,-0.4 2,-0.6 -0.907 8.5-150.2-107.4 131.1 -14.6 171.5 -10.7 28 48 A L E -cd 56 99A 0 27,-3.2 29,-1.3 -2,-0.5 72,-0.2 -0.904 12.4-159.1-101.3 119.2 -16.3 169.5 -13.5 29 49 A L E - d 0 100A 2 70,-3.0 72,-2.6 -2,-0.6 75,-0.2 -0.892 8.9-146.2-105.6 116.3 -19.3 171.5 -15.0 30 50 A P - 0 0 4 0, 0.0 3,-0.1 0, 0.0 6,-0.1 -0.239 11.8-120.5 -75.9 162.8 -21.9 169.4 -16.9 31 51 A G > - 0 0 0 1,-0.2 3,-2.6 72,-0.2 71,-0.1 -0.008 62.4 -27.1 -87.0-163.8 -24.0 170.5 -19.9 32 52 A M T 3 S- 0 0 12 224,-2.5 -1,-0.2 1,-0.3 3,-0.1 -0.226 133.8 -7.4 -52.2 125.7 -27.7 170.7 -20.4 33 53 A L T 3 S+ 0 0 0 1,-0.2 30,-0.4 -3,-0.1 -1,-0.3 0.564 109.1 138.7 61.4 10.2 -29.6 168.3 -18.1 34 54 A G < + 0 0 1 -3,-2.6 2,-0.3 28,-0.1 -1,-0.2 -0.158 30.3 179.5 -81.2 176.6 -26.2 166.9 -17.2 35 55 A S > - 0 0 0 23,-0.1 4,-2.7 -3,-0.1 5,-0.4 -0.960 46.4 -96.1-164.1 168.8 -24.8 165.8 -13.8 36 56 A G H > S+ 0 0 0 -2,-0.3 4,-1.6 1,-0.2 8,-0.2 0.899 122.7 53.9 -62.0 -38.3 -21.6 164.3 -12.4 37 57 A E H 4 S+ 0 0 66 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.861 120.2 28.1 -65.0 -38.9 -23.2 160.9 -12.6 38 58 A T H 4 S+ 0 0 41 2,-0.1 -2,-0.2 1,-0.1 -1,-0.2 0.719 129.1 36.5 -97.1 -22.9 -24.1 161.1 -16.3 39 59 A D H < S+ 0 0 13 -4,-2.7 -3,-0.2 1,-0.1 -2,-0.2 0.694 119.7 33.9-104.8 -21.0 -21.4 163.4 -17.7 40 60 A F X + 0 0 0 -4,-1.6 4,-2.5 -5,-0.4 5,-0.3 0.152 63.2 124.2-129.5 26.7 -18.2 162.7 -15.8 41 61 A G H > S+ 0 0 36 1,-0.2 4,-1.5 -4,-0.2 5,-0.2 0.919 81.8 48.2 -49.9 -53.5 -17.7 159.1 -14.9 42 62 A P H > S+ 0 0 34 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.835 114.0 46.9 -58.0 -37.1 -14.3 158.7 -16.6 43 63 A Q H > S+ 0 0 1 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.898 110.8 49.4 -73.3 -43.0 -12.9 161.9 -15.1 44 64 A L H < S+ 0 0 4 -4,-2.5 -1,-0.2 -8,-0.2 -3,-0.1 0.777 119.8 41.8 -67.2 -23.8 -14.1 161.1 -11.5 45 65 A K H < S+ 0 0 144 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.930 127.7 22.2 -87.1 -50.5 -12.5 157.7 -12.0 46 66 A N H < S+ 0 0 84 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.654 81.3 111.5 -99.5 -17.7 -9.2 158.4 -13.8 47 67 A L S < S- 0 0 5 -4,-2.0 2,-0.2 -5,-0.3 7,-0.1 -0.366 90.2 -84.9 -58.1 137.8 -8.1 162.0 -13.2 48 68 A N > - 0 0 56 1,-0.2 4,-2.5 2,-0.1 -1,-0.2 -0.236 39.8-163.0 -51.3 111.3 -4.9 161.8 -11.0 49 69 A K T 4 S+ 0 0 55 1,-0.2 -28,-3.0 2,-0.2 -27,-0.8 0.582 87.6 55.0 -73.8 -12.0 -6.1 161.6 -7.4 50 70 A K T 4 S+ 0 0 179 -29,-0.2 -27,-0.4 -30,-0.2 -1,-0.2 0.823 115.3 37.2 -87.5 -35.5 -2.7 162.6 -6.1 51 71 A L T 4 S+ 0 0 59 -29,-0.2 -27,-1.6 -3,-0.1 2,-0.3 0.852 121.7 33.9 -83.8 -37.2 -2.5 165.8 -8.1 52 72 A F E < - c 0 24A 3 -4,-2.5 -30,-2.2 -30,-0.2 2,-0.5 -0.785 54.6-146.1-124.9 164.9 -6.1 166.9 -7.9 53 73 A T E - c 0 25A 16 -29,-1.7 -27,-2.8 -2,-0.3 2,-0.4 -0.996 35.9-155.7-121.8 112.9 -9.2 166.9 -5.8 54 74 A V E -Bc 19 26A 2 -35,-2.6 -35,-2.3 -2,-0.5 2,-0.4 -0.824 15.3-175.7-103.1 134.2 -12.1 166.6 -8.2 55 75 A V E -Bc 18 27A 0 -29,-2.8 -27,-3.2 -2,-0.4 2,-0.5 -0.993 6.8-167.5-127.7 130.8 -15.6 167.8 -7.7 56 76 A A E -Bc 17 28A 0 -39,-2.6 -39,-2.4 -2,-0.4 2,-0.2 -0.983 17.6-164.1-118.2 117.4 -18.5 167.3 -10.2 57 77 A W E -B 16 0A 2 -29,-1.3 -41,-0.2 -2,-0.5 6,-0.1 -0.618 18.0-134.2-103.7 162.0 -21.6 169.4 -9.4 58 78 A D - 0 0 0 -43,-2.2 -43,-0.4 -2,-0.2 3,-0.1 -0.958 27.9-127.9-113.8 114.6 -25.2 169.2 -10.5 59 79 A P > - 0 0 3 0, 0.0 3,-2.7 0, 0.0 6,-0.3 -0.210 46.9 -76.0 -57.3 154.7 -26.6 172.6 -11.4 60 80 A R T 3 S+ 0 0 36 1,-0.3 11,-0.2 4,-0.1 6,-0.2 -0.272 124.0 17.7 -55.0 131.7 -29.9 173.5 -9.7 61 81 A G T 3 S+ 0 0 0 4,-2.7 9,-0.6 7,-0.3 -1,-0.3 0.305 112.5 92.9 88.8 -10.6 -32.8 171.6 -11.3 62 82 A Y S X S- 0 0 3 -3,-2.7 3,-2.4 3,-0.2 -1,-0.3 -0.740 89.0 -13.4-111.6 163.5 -30.3 169.1 -12.9 63 83 A G T 3 S- 0 0 4 -30,-0.4 -28,-0.1 1,-0.3 -6,-0.0 -0.204 129.0 -24.8 49.3-127.1 -29.1 165.7 -11.6 64 84 A H T 3 S+ 0 0 67 1,-0.1 2,-1.4 -49,-0.0 -1,-0.3 0.239 107.8 104.6-102.4 12.3 -29.9 165.4 -7.9 65 85 A S < + 0 0 0 -3,-2.4 -4,-2.7 -6,-0.3 -3,-0.2 -0.360 60.9 157.9 -88.5 54.9 -30.1 169.1 -7.1 66 86 A R + 0 0 81 -2,-1.4 3,-0.1 -6,-0.2 -6,-0.0 -1.000 25.6 71.3-134.8 131.9 -33.8 168.7 -7.0 67 87 A P S S+ 0 0 110 0, 0.0 -54,-0.4 0, 0.0 2,-0.2 0.623 85.2 60.9 -67.9 168.4 -35.8 170.4 -5.7 68 88 A P S S- 0 0 43 0, 0.0 -7,-0.3 0, 0.0 2,-0.2 0.580 86.0-132.5 -81.5 179.7 -35.9 172.9 -7.1 69 89 A D - 0 0 95 -2,-0.2 2,-0.2 -3,-0.1 -7,-0.1 -0.590 37.0 -91.2 -87.4 157.5 -37.1 172.1 -10.6 70 90 A R + 0 0 3 -9,-0.6 2,-0.3 -2,-0.2 -9,-0.1 -0.462 47.2 171.1 -75.5 137.3 -35.1 173.7 -13.5 71 91 A D - 0 0 81 -11,-0.2 101,-0.0 -2,-0.2 97,-0.0 -0.954 25.8-137.1-138.8 156.4 -36.2 177.0 -15.0 72 92 A F + 0 0 31 -2,-0.3 5,-0.0 99,-0.1 -2,-0.0 -0.636 22.8 177.9-122.2 79.4 -34.4 179.2 -17.5 73 93 A P > - 0 0 43 0, 0.0 3,-2.5 0, 0.0 4,-0.2 -0.271 51.4 -94.6 -70.3 165.1 -34.4 183.0 -16.7 74 94 A A T 3 S+ 0 0 88 1,-0.3 3,-0.3 2,-0.1 4,-0.1 0.805 128.0 44.2 -50.1 -32.4 -32.5 185.3 -19.1 75 95 A D T 3> S+ 0 0 76 1,-0.2 4,-2.3 2,-0.1 3,-0.4 0.058 73.7 126.1-102.1 27.2 -29.5 185.1 -16.8 76 96 A F H <> S+ 0 0 1 -3,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.809 72.9 51.9 -58.9 -30.9 -29.5 181.4 -16.1 77 97 A F H > S+ 0 0 6 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.902 111.3 47.7 -70.5 -38.5 -25.9 180.8 -17.2 78 98 A E H > S+ 0 0 67 -3,-0.4 4,-2.1 2,-0.2 -2,-0.2 0.867 109.8 53.0 -68.5 -35.7 -24.8 183.6 -14.8 79 99 A R H X S+ 0 0 44 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.918 110.9 46.6 -65.6 -42.8 -26.9 182.1 -12.0 80 100 A D H X S+ 0 0 6 -4,-2.0 4,-2.8 -5,-0.2 -2,-0.2 0.902 109.7 54.8 -64.4 -40.8 -25.2 178.7 -12.6 81 101 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.898 110.4 45.5 -60.3 -40.3 -21.8 180.4 -12.7 82 102 A K H X S+ 0 0 87 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.926 113.1 49.6 -68.6 -44.2 -22.4 182.0 -9.3 83 103 A D H X S+ 0 0 2 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.893 109.7 52.7 -60.5 -42.0 -23.7 178.8 -7.8 84 104 A A H X S+ 0 0 1 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.927 113.7 41.1 -60.9 -49.1 -20.7 176.8 -9.1 85 105 A V H X S+ 0 0 3 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.908 115.5 50.8 -68.2 -40.9 -18.2 179.2 -7.5 86 106 A D H X S+ 0 0 37 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.864 107.7 54.8 -65.2 -33.6 -20.2 179.5 -4.3 87 107 A L H X S+ 0 0 0 -4,-2.4 4,-1.4 -5,-0.2 -1,-0.2 0.933 109.5 45.5 -64.6 -45.9 -20.4 175.7 -4.1 88 108 A M H <>S+ 0 0 0 -4,-1.9 5,-2.2 1,-0.2 -2,-0.2 0.887 113.2 50.4 -66.6 -35.4 -16.6 175.4 -4.3 89 109 A K H ><5S+ 0 0 95 -4,-2.2 3,-1.7 1,-0.2 -1,-0.2 0.894 107.9 53.3 -67.6 -37.4 -16.2 178.2 -1.7 90 110 A A H 3<5S+ 0 0 38 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.802 104.7 55.7 -65.9 -28.1 -18.7 176.4 0.6 91 111 A L T 3<5S- 0 0 32 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.315 122.0-111.9 -86.3 8.1 -16.5 173.3 0.2 92 112 A K T < 5 + 0 0 166 -3,-1.7 2,-0.4 1,-0.2 -3,-0.2 0.643 63.3 150.6 73.7 20.6 -13.6 175.4 1.5 93 113 A F < - 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