==== 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 2OCK . COMPND 2 MOLECULE: VALACYCLOVIR HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.LAI,Z.XU,G.L.AMIDON . 254 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10934.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 72.4 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 . 16 6.3 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 . 17 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 31.9 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 0 0 2 1 2 0 0 1 1 0 0 0 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 0 1 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 0 140 0, 0.0 19,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 120.2 231.8 87.5 22.7 2 22 A V - 0 0 63 17,-0.1 2,-0.4 15,-0.0 17,-0.2 -0.899 360.0-156.5-117.2 132.8 235.4 88.5 22.2 3 23 A T E -A 18 0A 99 15,-2.8 15,-2.5 -2,-0.4 2,-0.4 -0.900 8.3-158.2-108.2 135.3 238.0 89.5 24.8 4 24 A S E +A 17 0A 62 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.903 27.3 142.7-110.7 143.1 241.1 91.7 23.8 5 25 A A E -A 16 0A 35 11,-2.0 11,-1.9 -2,-0.4 2,-0.3 -0.983 40.2-113.4-167.2 171.6 244.2 91.7 26.0 6 26 A K E -A 15 0A 93 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.885 20.4-171.6-120.2 150.7 248.0 91.9 26.1 7 27 A V E -A 14 0A 26 7,-1.7 7,-2.3 -2,-0.3 2,-0.5 -0.993 30.0-112.5-141.8 140.2 250.5 89.3 27.3 8 28 A A E +A 13 0A 65 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.661 44.1 163.0 -78.6 121.0 254.2 89.7 27.8 9 29 A V E > -A 12 0A 8 3,-2.6 3,-1.3 -2,-0.5 78,-0.1 -0.961 64.0 -23.4-145.2 120.2 256.2 87.6 25.2 10 30 A N T 3 S- 0 0 72 -2,-0.3 3,-0.1 1,-0.3 73,-0.1 0.832 126.2 -45.0 47.8 44.2 259.9 88.0 24.3 11 31 A G T 3 S+ 0 0 87 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.592 121.2 93.1 82.3 10.3 260.2 91.7 25.5 12 32 A V E < S-A 9 0A 5 -3,-1.3 -3,-2.6 -5,-0.1 2,-0.9 -0.987 72.1-128.7-137.7 146.5 257.0 92.9 23.8 13 33 A Q E -A 8 0A 93 54,-0.5 2,-0.4 -2,-0.4 -5,-0.2 -0.827 34.5-158.4 -94.7 103.8 253.4 93.3 25.0 14 34 A L E -A 7 0A 0 -7,-2.3 -7,-1.7 -2,-0.9 2,-0.3 -0.680 4.8-142.9 -89.5 136.0 251.4 91.5 22.3 15 35 A H E +A 6 0A 22 43,-0.4 43,-2.3 -2,-0.4 2,-0.3 -0.679 28.7 160.3 -93.4 147.8 247.7 92.2 21.7 16 36 A Y E -AB 5 57A 27 -11,-1.9 -11,-2.0 -2,-0.3 2,-0.4 -0.963 30.6-130.2-157.1 169.4 245.3 89.4 20.8 17 37 A Q E -AB 4 56A 20 39,-1.8 39,-2.5 -2,-0.3 2,-0.4 -0.966 20.8-167.0-128.5 143.3 241.7 88.6 20.8 18 38 A Q E +AB 3 55A 57 -15,-2.5 -15,-2.8 -2,-0.4 2,-0.3 -0.997 14.0 157.5-138.0 140.3 240.1 85.4 22.2 19 39 A T E + B 0 54A 6 35,-2.3 35,-2.9 -2,-0.4 -17,-0.1 -0.966 36.5 49.2-151.7 158.1 236.6 83.8 21.9 20 40 A G E - B 0 53A 12 -19,-0.4 33,-0.2 -2,-0.3 30,-0.1 -0.001 53.3-129.6 95.4 160.8 235.2 80.3 22.3 21 41 A E + 0 0 150 28,-2.7 32,-0.3 31,-0.6 29,-0.2 0.478 58.7 126.7-125.8 -12.2 235.3 77.5 24.8 22 42 A G - 0 0 5 30,-1.9 29,-0.2 27,-1.3 30,-0.2 0.032 64.9-123.3 -52.2 156.7 236.2 74.5 22.7 23 43 A D S S+ 0 0 172 27,-0.4 2,-0.9 29,-0.1 29,-0.2 0.502 92.0 84.4 -80.3 -4.9 239.1 72.1 23.4 24 44 A H E S-c 52 0A 37 27,-1.9 29,-1.5 72,-0.0 2,-0.3 -0.842 72.4-152.9-102.2 101.5 240.6 72.7 20.0 25 45 A A E -c 53 0A 8 -2,-0.9 72,-2.5 70,-0.4 2,-0.4 -0.538 13.2-172.7 -75.7 134.4 242.8 75.8 20.2 26 46 A V E -cd 54 97A 1 27,-2.7 29,-2.6 -2,-0.3 2,-0.5 -0.992 12.0-154.0-132.3 132.1 243.3 77.7 17.0 27 47 A L E -cd 55 98A 1 70,-2.2 72,-2.9 -2,-0.4 2,-0.7 -0.880 8.5-150.7-104.8 128.7 245.6 80.7 16.3 28 48 A L E -cd 56 99A 0 27,-2.9 29,-1.3 -2,-0.5 72,-0.2 -0.893 11.7-159.5-100.2 119.7 244.7 83.1 13.5 29 49 A L E - d 0 100A 1 70,-3.0 72,-2.7 -2,-0.7 75,-0.2 -0.900 10.3-143.0-104.8 119.1 247.8 84.7 12.0 30 50 A P - 0 0 5 0, 0.0 3,-0.1 0, 0.0 6,-0.1 -0.236 12.7-118.3 -75.4 162.2 247.3 88.0 10.1 31 51 A G > - 0 0 2 1,-0.2 3,-2.4 72,-0.2 71,-0.1 -0.064 62.4 -31.8 -85.5-168.5 249.1 89.1 6.9 32 52 A M T 3 S- 0 0 33 1,-0.3 -1,-0.2 30,-0.0 3,-0.1 -0.181 133.1 -2.4 -51.2 129.6 251.3 92.2 6.4 33 53 A L T 3 S+ 0 0 1 1,-0.2 30,-0.4 -3,-0.1 -1,-0.3 0.510 109.7 141.5 63.4 5.9 250.3 95.2 8.6 34 54 A G < - 0 0 1 -3,-2.4 2,-0.3 28,-0.1 -1,-0.2 -0.043 31.6-179.6 -77.4 176.9 247.4 93.0 9.8 35 55 A S > - 0 0 0 23,-0.1 4,-2.9 27,-0.1 5,-0.5 -0.968 44.9-101.1-164.2 163.4 245.7 92.4 13.1 36 56 A G H > S+ 0 0 0 -2,-0.3 4,-1.5 20,-0.2 8,-0.2 0.895 121.6 54.8 -60.2 -38.9 242.9 90.3 14.6 37 57 A E H 4 S+ 0 0 64 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.840 120.1 27.9 -63.1 -36.3 240.6 93.3 14.4 38 58 A T H 4 S+ 0 0 39 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.734 128.1 37.1 -99.9 -26.5 241.2 94.0 10.6 39 59 A D H < S+ 0 0 13 -4,-2.9 -3,-0.2 1,-0.1 -2,-0.1 0.714 120.2 34.6-101.0 -22.1 242.0 90.5 9.2 40 60 A F X + 0 0 0 -4,-1.5 4,-2.5 -5,-0.5 5,-0.2 0.034 64.1 126.5-129.2 34.2 239.8 88.1 11.1 41 61 A G H > S+ 0 0 37 1,-0.2 4,-1.1 2,-0.2 5,-0.2 0.930 81.6 45.5 -52.3 -55.4 236.4 89.6 12.0 42 62 A P H > S+ 0 0 24 0, 0.0 4,-2.3 0, 0.0 5,-0.3 0.758 114.9 48.0 -60.5 -32.3 234.3 86.8 10.4 43 63 A Q H > S+ 0 0 0 -3,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.926 107.5 53.6 -76.9 -46.4 236.4 84.0 11.9 44 64 A L H < S+ 0 0 6 -4,-2.5 -1,-0.2 1,-0.2 -3,-0.1 0.753 120.6 34.8 -60.4 -23.8 236.3 85.5 15.5 45 65 A K H < S+ 0 0 120 -4,-1.1 -2,-0.2 -5,-0.2 -1,-0.2 0.860 126.9 31.3-100.0 -37.8 232.6 85.6 15.3 46 66 A N H < S+ 0 0 80 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.746 81.5 106.2 -96.8 -25.3 231.6 82.5 13.2 47 67 A L S < S- 0 0 9 -4,-2.0 2,-0.3 -5,-0.3 7,-0.1 -0.291 92.6 -82.4 -56.0 141.3 234.1 79.7 13.8 48 68 A N > - 0 0 56 1,-0.2 4,-2.6 2,-0.1 -1,-0.2 -0.260 40.7-166.7 -52.7 108.0 232.5 77.1 16.1 49 69 A K T 4 S+ 0 0 53 -2,-0.3 -28,-2.7 1,-0.2 -27,-1.3 0.588 86.7 56.9 -73.8 -10.9 232.8 78.3 19.7 50 70 A K T 4 S+ 0 0 173 -29,-0.2 -27,-0.4 -30,-0.1 -1,-0.2 0.851 115.2 33.9 -85.9 -39.1 231.9 74.9 20.9 51 71 A L T 4 S+ 0 0 64 -29,-0.2 -27,-1.9 -3,-0.1 2,-0.3 0.848 122.0 41.4 -83.5 -37.0 234.6 73.0 19.1 52 72 A F E < - c 0 24A 2 -4,-2.6 -30,-1.9 -30,-0.2 -31,-0.6 -0.744 54.7-149.0-120.9 162.2 237.3 75.7 19.3 53 73 A T E -Bc 20 25A 16 -29,-1.5 -27,-2.7 -32,-0.3 2,-0.5 -0.999 36.6-156.1-119.7 115.0 239.0 78.3 21.4 54 74 A V E -Bc 19 26A 1 -35,-2.9 -35,-2.3 -2,-0.5 2,-0.4 -0.870 17.2-179.4-106.9 130.1 240.0 81.0 18.9 55 75 A V E -Bc 18 27A 0 -29,-2.6 -27,-2.9 -2,-0.5 2,-0.5 -0.985 8.7-165.5-125.7 132.9 242.8 83.5 19.4 56 76 A A E -Bc 17 28A 0 -39,-2.5 -39,-1.8 -2,-0.4 -20,-0.2 -0.972 18.1-159.7-118.2 115.1 243.8 86.2 16.8 57 77 A W E -B 16 0A 2 -29,-1.3 -41,-0.2 -2,-0.5 6,-0.1 -0.575 16.3-136.5 -98.5 159.8 247.2 87.8 17.5 58 78 A D - 0 0 0 -43,-2.3 -43,-0.4 -2,-0.2 3,-0.1 -0.955 27.6-130.4-110.0 114.1 248.8 91.0 16.5 59 79 A P > - 0 0 4 0, 0.0 3,-2.7 0, 0.0 6,-0.3 -0.238 46.3 -75.1 -59.7 153.2 252.5 90.5 15.5 60 80 A R T 3 S+ 0 0 39 1,-0.3 11,-0.2 4,-0.1 6,-0.2 -0.198 124.2 16.8 -52.3 133.5 254.9 93.0 17.1 61 81 A G T 3 S+ 0 0 0 4,-2.8 9,-0.5 7,-0.3 2,-0.3 0.359 113.4 92.2 85.3 -9.5 254.6 96.4 15.5 62 82 A Y S X S- 0 0 4 -3,-2.7 3,-2.3 3,-0.2 -1,-0.3 -0.779 89.6 -13.0-112.7 162.2 251.2 95.5 13.9 63 83 A G T 3 S- 0 0 4 -30,-0.4 -28,-0.1 -2,-0.3 -47,-0.0 -0.236 128.9 -24.9 52.1-126.6 247.7 96.0 15.3 64 84 A H T 3 S+ 0 0 70 1,-0.1 2,-1.7 -49,-0.1 -1,-0.3 0.263 106.8 105.7-102.7 10.4 247.9 96.9 18.9 65 85 A S < + 0 0 0 -3,-2.3 -4,-2.8 -6,-0.3 -3,-0.2 -0.402 58.2 157.8 -88.1 59.5 251.2 95.3 19.7 66 86 A R + 0 0 86 -2,-1.7 3,-0.1 -6,-0.2 -54,-0.0 -0.998 28.4 73.1-136.5 127.4 252.8 98.8 19.8 67 87 A P S S+ 0 0 103 0, 0.0 -54,-0.5 0, 0.0 2,-0.1 0.591 85.9 60.9 -66.0 163.0 255.3 99.6 21.1 68 88 A P S S- 0 0 43 0, 0.0 -7,-0.3 0, 0.0 2,-0.2 0.528 85.2-133.4 -83.6 177.1 257.4 98.4 19.5 69 89 A D - 0 0 103 -2,-0.1 2,-0.2 -3,-0.1 -7,-0.1 -0.585 37.3 -94.4 -84.8 154.9 257.3 99.9 16.1 70 90 A R + 0 0 5 -9,-0.5 2,-0.3 -2,-0.2 -9,-0.1 -0.506 47.0 171.0 -77.2 136.1 257.6 97.4 13.2 71 91 A D - 0 0 75 -2,-0.2 97,-0.0 -11,-0.2 101,-0.0 -0.922 26.5-136.3-136.2 160.9 261.0 96.7 11.6 72 92 A F + 0 0 24 -2,-0.3 5,-0.0 99,-0.0 -2,-0.0 -0.580 26.2 172.8-126.3 75.4 261.9 94.0 9.1 73 93 A P > - 0 0 45 0, 0.0 3,-2.6 0, 0.0 4,-0.2 -0.262 53.1 -92.3 -72.3 166.9 265.2 92.2 9.8 74 94 A A T 3 S+ 0 0 64 1,-0.3 3,-0.2 2,-0.1 4,-0.1 0.739 127.8 41.6 -51.4 -28.9 266.3 89.2 7.7 75 95 A D T >> S+ 0 0 76 1,-0.2 4,-2.3 2,-0.1 3,-0.7 0.161 74.1 122.7-106.8 19.4 264.7 86.8 10.2 76 96 A F H <> S+ 0 0 0 -3,-2.6 4,-2.0 1,-0.3 -1,-0.2 0.794 75.1 52.8 -54.5 -31.1 261.5 88.8 10.8 77 97 A F H 3> S+ 0 0 4 -3,-0.2 4,-1.9 -4,-0.2 -1,-0.3 0.892 111.2 45.9 -70.3 -39.1 259.3 85.9 9.7 78 98 A E H <> S+ 0 0 67 -3,-0.7 4,-1.9 2,-0.2 -2,-0.2 0.843 110.7 53.8 -72.6 -29.7 261.1 83.5 12.1 79 99 A R H X S+ 0 0 44 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.903 109.6 47.5 -69.5 -40.6 260.8 86.1 14.9 80 100 A D H X S+ 0 0 4 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.875 109.8 53.9 -66.2 -36.5 257.0 86.3 14.3 81 101 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 5,-0.2 0.889 110.4 46.5 -66.4 -36.5 256.8 82.5 14.3 82 102 A K H X S+ 0 0 86 -4,-1.9 4,-2.9 2,-0.2 5,-0.2 0.923 113.3 47.9 -69.6 -43.4 258.6 82.3 17.7 83 103 A D H X S+ 0 0 1 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.903 109.5 55.4 -63.8 -40.3 256.4 85.1 19.2 84 104 A A H X S+ 0 0 2 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.926 113.6 38.0 -59.5 -50.7 253.3 83.3 17.8 85 105 A V H X S+ 0 0 4 -4,-1.9 4,-2.8 2,-0.2 5,-0.2 0.914 116.0 52.6 -71.0 -39.2 254.0 80.0 19.5 86 106 A D H X S+ 0 0 37 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.903 107.9 53.9 -63.5 -34.4 255.4 81.7 22.7 87 107 A L H X S+ 0 0 0 -4,-2.7 4,-1.7 -5,-0.2 -1,-0.2 0.945 109.8 45.3 -63.7 -47.3 252.1 83.7 22.8 88 108 A M H <>S+ 0 0 0 -4,-1.9 5,-2.0 1,-0.2 -2,-0.2 0.932 114.5 48.8 -64.0 -39.8 250.0 80.6 22.7 89 109 A K H ><5S+ 0 0 97 -4,-2.8 3,-2.0 1,-0.2 -1,-0.2 0.906 107.1 56.2 -63.6 -38.5 252.2 78.9 25.3 90 110 A A H 3<5S+ 0 0 37 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.858 105.3 52.8 -60.2 -33.8 251.9 82.0 27.4 91 111 A L T 3<5S- 0 0 31 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.248 120.9-112.1 -86.6 11.9 248.1 81.5 27.2 92 112 A K T < 5 + 0 0 174 -3,-2.0 2,-0.3 1,-0.2 -3,-0.2 0.620 64.1 148.3 70.6 18.3 248.6 78.0 28.5 93 113 A F < - 0 0 38 -5,-2.0 -1,-0.2 1,-0.1 3,-0.1 -0.678 34.8-158.1 -82.7 139.7 247.5 76.0 25.4 94 114 A K S S+ 0 0 196 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.628 75.4 1.9 -91.8 -17.4 249.4 72.7 25.1 95 115 A K S S- 0 0 103 -7,-0.1 -70,-0.4 2,-0.0 -1,-0.3 -0.948 70.5-171.2-163.8 149.9 248.9 72.3 21.4 96 116 A V E - e 0 119A 2 22,-2.5 24,-2.3 -2,-0.3 2,-0.3 -0.986 20.4-132.1-148.9 158.3 247.3 74.4 18.7 97 117 A S E -d 26 0A 0 -72,-2.5 -70,-2.2 -2,-0.3 2,-0.4 -0.716 30.7-134.0-102.4 159.1 246.2 74.4 15.1 98 118 A L E -de 27 122A 2 23,-2.2 25,-3.0 -2,-0.3 2,-0.6 -0.956 18.6-169.7-124.8 137.0 247.1 77.4 12.8 99 119 A L E -de 28 123A 1 -72,-2.9 -70,-3.0 -2,-0.4 2,-0.6 -0.941 23.1-175.2-118.9 103.0 245.1 79.5 10.3 100 120 A G E -de 29 124A 0 23,-2.4 25,-2.1 -2,-0.6 2,-0.5 -0.898 11.8-163.1-113.0 121.6 247.6 81.6 8.5 101 121 A W E > - e 0 125A 30 -72,-2.7 3,-2.6 -2,-0.6 25,-0.2 -0.856 57.0 -48.3-102.4 124.0 246.7 84.3 6.0 102 122 A S T >> S+ 0 0 11 23,-3.5 3,-2.2 -2,-0.5 4,-1.7 -0.303 136.7 7.5 60.7-127.8 249.4 85.7 3.6 103 123 A N H 3> S+ 0 0 8 1,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.802 132.6 62.1 -55.1 -23.9 252.6 86.6 5.5 104 124 A G H <> S+ 0 0 1 -3,-2.6 4,-1.7 1,-0.2 -1,-0.3 0.783 99.6 51.3 -71.9 -27.2 250.7 84.9 8.3 105 125 A G H <> S+ 0 0 0 -3,-2.2 4,-2.3 20,-0.3 -2,-0.2 0.828 107.5 52.6 -77.4 -33.5 250.7 81.7 6.4 106 126 A I H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.952 110.2 48.9 -63.3 -48.1 254.4 82.0 5.9 107 127 A T H X S+ 0 0 4 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.891 110.2 50.9 -57.9 -41.5 254.8 82.4 9.6 108 128 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.871 107.4 52.5 -66.1 -39.2 252.6 79.4 10.2 109 129 A L H X S+ 0 0 2 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.915 111.9 47.6 -61.6 -42.1 254.6 77.2 7.9 110 130 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.946 110.5 50.5 -64.9 -48.6 257.7 78.3 9.8 111 131 A A H X S+ 0 0 1 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.908 110.5 49.6 -56.8 -44.0 256.2 77.6 13.2 112 132 A A H < S+ 0 0 1 -4,-2.4 84,-0.3 1,-0.2 -1,-0.2 0.903 113.3 47.1 -63.5 -38.4 255.0 74.1 12.2 113 133 A A H < S+ 0 0 11 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.886 120.3 37.2 -71.3 -37.0 258.5 73.3 10.9 114 134 A K H < S+ 0 0 91 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.783 129.4 29.8 -88.0 -25.3 260.3 74.6 14.0 115 135 A Y >X + 0 0 49 -4,-2.9 3,-1.5 -5,-0.3 4,-0.8 -0.452 69.0 156.1-131.5 59.5 257.9 73.5 16.7 116 136 A P T 34 S+ 0 0 46 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.765 71.0 58.5 -57.1 -32.6 256.2 70.3 15.2 117 137 A S T 34 S+ 0 0 101 1,-0.2 -5,-0.1 -3,-0.1 -2,-0.0 0.691 107.1 49.8 -73.1 -16.8 255.3 68.9 18.6 118 138 A Y T <4 S+ 0 0 12 -3,-1.5 -22,-2.5 -7,-0.2 2,-0.5 0.679 97.0 78.1 -94.4 -18.9 253.2 72.0 19.3 119 139 A I E < +e 96 0A 7 -4,-0.8 -22,-0.2 -3,-0.3 3,-0.1 -0.827 46.5 176.9-102.4 126.1 251.2 72.1 16.1 120 140 A H E - 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0 0 106 -4,-0.4 3,-1.4 1,-0.2 4,-0.1 -0.641 65.2-161.5 -80.5 113.4 252.2 103.5 -1.8 145 165 A V G > S+ 0 0 1 -2,-0.7 3,-2.3 1,-0.3 -1,-0.2 0.812 88.5 68.8 -60.4 -30.9 249.1 103.2 0.4 146 166 A S G 3 S+ 0 0 39 1,-0.3 -1,-0.3 -3,-0.1 4,-0.1 0.815 95.5 55.2 -58.7 -29.4 247.6 106.3 -1.3 147 167 A K G < S+ 0 0 71 -3,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.458 88.7 105.4 -82.8 -1.1 247.3 104.1 -4.4 148 168 A W S < S- 0 0 44 -3,-2.3 2,-0.2 -4,-0.1 -6,-0.0 -0.444 88.7 -91.6 -76.8 153.1 245.3 101.6 -2.4 149 169 A S >> - 0 0 58 1,-0.2 4,-2.1 -2,-0.1 3,-0.8 -0.481 36.0-119.0 -66.4 131.3 241.5 101.4 -2.8 150 170 A E H 3> S+ 0 0 111 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.772 114.7 56.0 -40.7 -32.2 239.8 103.7 -0.3 151 171 A R H 34 S+ 0 0 162 2,-0.2 -1,-0.3 1,-0.2 -3,-0.0 0.952 109.1 41.9 -69.0 -50.1 238.1 100.6 1.0 152 172 A T H <4 S+ 0 0 42 -3,-0.8 4,-0.5 1,-0.2 -2,-0.2 0.758 119.1 47.3 -69.7 -23.9 241.3 98.6 1.7 153 173 A R H X S+ 0 0 32 -4,-2.1 4,-3.2 2,-0.1 5,-0.3 0.825 95.9 72.0 -86.5 -34.4 243.0 101.7 3.1 154 174 A K H X S+ 0 0 140 -4,-2.1 4,-2.3 -5,-0.3 5,-0.2 0.912 98.7 44.0 -49.1 -58.7 240.3 103.0 5.4 155 175 A P H > S+ 0 0 57 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.889 119.2 43.2 -59.2 -38.2 240.5 100.3 8.2 156 176 A L H >>S+ 0 0 17 -4,-0.5 4,-2.6 2,-0.2 5,-0.6 0.886 112.5 51.2 -75.6 -37.4 244.3 100.4 8.3 157 177 A E H X5S+ 0 0 65 -4,-3.2 4,-1.9 1,-0.2 -1,-0.2 0.904 113.3 48.5 -64.9 -35.5 244.6 104.2 8.1 158 178 A A H <5S+ 0 0 84 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.869 112.7 47.6 -68.8 -39.9 242.1 104.2 11.0 159 179 A L H <5S+ 0 0 44 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.941 132.9 11.9 -67.9 -50.9 244.1 101.6 13.0 160 180 A Y H <5S- 0 0 20 -4,-2.6 4,-0.4 -5,-0.1 -3,-0.2 0.674 103.6-113.9-103.0 -23.0 247.6 103.2 12.6 161 181 A G X< - 0 0 33 -4,-1.9 4,-2.1 -5,-0.6 5,-0.2 0.059 41.5 -80.3 94.2 147.2 247.0 106.7 11.3 162 182 A Y H > S+ 0 0 89 1,-0.2 4,-3.2 2,-0.2 5,-0.4 0.911 124.5 54.1 -47.2 -60.5 248.2 107.5 7.8 163 183 A D H > S+ 0 0 133 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.878 113.9 39.0 -43.5 -56.9 251.9 108.2 8.6 164 184 A Y H > S+ 0 0 29 -4,-0.4 4,-2.7 2,-0.2 5,-0.3 0.885 117.6 52.6 -64.7 -39.1 252.6 104.9 10.3 165 185 A F H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.988 114.3 38.5 -58.9 -65.0 250.4 103.0 7.8 166 186 A A H X S+ 0 0 14 -4,-3.2 4,-1.5 1,-0.2 -2,-0.2 0.902 119.4 48.8 -55.0 -45.8 252.1 104.4 4.7 167 187 A R H X S+ 0 0 36 -4,-2.5 4,-2.1 -5,-0.4 -1,-0.2 0.911 111.0 47.4 -63.7 -46.5 255.6 104.2 6.3 168 188 A T H X S+ 0 0 6 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.866 108.6 56.9 -64.0 -34.8 255.3 100.6 7.6 169 189 A C H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.887 106.5 50.3 -62.3 -38.3 254.0 99.6 4.2 170 190 A E H X S+ 0 0 94 -4,-1.5 4,-2.3 1,-0.2 -2,-0.2 0.931 110.4 47.6 -64.3 -48.2 257.2 101.0 2.7 171 191 A K H X S+ 0 0 117 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.784 108.9 56.3 -65.5 -28.8 259.5 99.1 5.1 172 192 A W H X S+ 0 0 8 -4,-2.0 4,-3.6 2,-0.2 5,-0.4 0.944 106.5 47.9 -67.8 -49.3 257.5 96.0 4.4 173 193 A V H X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.936 116.1 45.3 -56.9 -43.4 258.1 96.2 0.6 174 194 A D H X S+ 0 0 86 -4,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.855 115.5 49.0 -67.6 -31.6 261.8 96.8 1.5 175 195 A G H < S+ 0 0 3 -4,-1.9 4,-0.3 2,-0.2 3,-0.2 0.899 114.7 40.2 -74.5 -43.2 261.6 93.9 4.0 176 196 A I H >< S+ 0 0 0 -4,-3.6 3,-0.7 1,-0.2 4,-0.2 0.753 111.9 62.2 -75.6 -23.6 260.0 91.3 1.8 177 197 A R H >< S+ 0 0 84 -4,-1.7 3,-1.5 -5,-0.4 4,-0.4 0.779 86.0 72.1 -71.4 -30.5 262.2 92.6 -1.0 178 198 A Q G >< S+ 0 0 53 -4,-0.9 3,-0.9 1,-0.2 -1,-0.2 0.737 85.7 67.9 -60.1 -24.0 265.4 91.6 0.7 179 199 A F G X S+ 0 0 10 -3,-0.7 3,-1.5 -4,-0.3 -1,-0.2 0.682 81.2 72.6 -71.9 -20.5 264.8 87.9 0.1 180 200 A K G < S+ 0 0 74 -3,-1.5 5,-0.3 1,-0.3 -1,-0.2 0.800 94.0 57.3 -64.2 -26.7 265.3 88.1 -3.6 181 201 A H G < S+ 0 0 144 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.385 91.8 84.4 -86.6 1.8 269.0 88.5 -3.0 182 202 A L S X S- 0 0 78 -3,-1.5 3,-2.2 1,-0.1 4,-0.1 -0.580 102.5 -71.9 -97.4 165.6 269.4 85.3 -1.0 183 203 A P G > S+ 0 0 100 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.341 121.1 1.4 -56.9 136.6 269.9 81.9 -2.7 184 204 A D G 3 S- 0 0 116 1,-0.3 3,-0.2 -4,-0.1 -53,-0.1 0.661 114.9 -86.2 61.2 18.0 266.7 80.9 -4.4 185 205 A G G < S- 0 0 7 -3,-2.2 -54,-2.6 -5,-0.3 -1,-0.3 0.761 78.0-170.1 53.4 25.5 264.9 84.1 -3.3 186 206 A N B < +H 130 0B 33 -3,-1.9 -56,-0.2 -56,-0.2 -1,-0.2 -0.145 43.3 150.9 -63.0 132.7 264.3 82.0 -0.2 187 207 A I S S- 0 0 6 -58,-2.3 -57,-0.2 -3,-0.2 -1,-0.1 0.640 91.3 -22.9-114.8 -55.2 262.0 82.7 2.7 188 208 A C S >> S+ 0 0 0 -59,-2.8 3,-1.4 2,-0.1 4,-1.1 0.177 86.6 123.3-149.6 27.9 261.1 79.2 3.8 189 209 A R T 34 S+ 0 0 73 -60,-0.8 3,-0.4 1,-0.3 -59,-0.1 0.877 82.4 56.4 -56.2 -35.9 261.5 76.6 0.9 190 210 A H T 34 S+ 0 0 103 1,-0.2 -1,-0.3 -61,-0.2 4,-0.1 0.662 104.6 51.2 -73.5 -14.8 263.9 74.7 3.2 191 211 A L T X4 S+ 0 0 14 -3,-1.4 3,-1.4 1,-0.1 4,-0.3 0.660 87.6 80.0 -96.3 -16.5 261.3 74.4 6.0 192 212 A L G >< S+ 0 0 1 -4,-1.1 3,-1.8 -3,-0.4 31,-0.3 0.924 90.2 54.5 -57.3 -43.2 258.5 73.0 3.9 193 213 A P G 3 S+ 0 0 61 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.706 105.1 57.2 -64.7 -14.9 260.0 69.4 4.1 194 214 A R G < S+ 0 0 166 -3,-1.4 2,-0.6 -4,-0.1 -2,-0.2 0.431 75.7 108.8 -94.4 -0.2 260.0 69.8 7.8 195 215 A V < + 0 0 3 -3,-1.8 28,-0.3 -4,-0.3 -82,-0.1 -0.685 40.8 174.9 -77.5 120.2 256.3 70.4 8.2 196 216 A Q + 0 0 153 -2,-0.6 -1,-0.1 -84,-0.3 -83,-0.1 0.390 45.5 86.9-109.3 1.0 254.9 67.2 9.8 197 217 A C S S- 0 0 11 1,-0.1 -76,-0.2 -76,-0.0 -77,-0.1 -0.690 90.7 -86.3-104.6 157.4 251.2 68.1 10.4 198 218 A P - 0 0 63 0, 0.0 -76,-1.6 0, 0.0 2,-0.4 -0.377 52.8-165.6 -59.4 131.0 248.2 67.8 8.1 199 219 A A E -f 122 0A 2 25,-0.2 27,-2.8 -78,-0.2 2,-0.5 -0.983 18.7-162.8-130.4 136.5 248.1 71.0 6.0 200 220 A L E -fg 123 226A 11 -78,-2.4 -76,-2.1 -2,-0.4 2,-0.7 -0.974 8.8-163.4-117.1 116.5 245.4 72.5 3.9 201 221 A I E -fg 124 227A 5 25,-3.5 27,-2.9 -2,-0.5 2,-0.3 -0.890 7.2-167.0-103.8 112.5 246.5 75.2 1.4 202 222 A V E -fg 125 228A 0 -78,-2.2 -76,-0.7 -2,-0.7 2,-0.4 -0.776 7.0-176.8 -99.8 141.9 243.6 77.3 0.0 203 223 A H E - g 0 229A 2 25,-2.5 27,-2.8 -2,-0.3 2,-0.7 -0.985 24.0-138.7-143.7 131.8 244.2 79.5 -3.0 204 224 A G E > - g 0 230A 0 -2,-0.4 3,-2.6 30,-0.3 25,-0.1 -0.780 14.6-146.8 -87.7 118.8 242.0 82.0 -4.8 205 225 A E T 3 S+ 0 0 95 25,-2.0 7,-0.2 -2,-0.7 -1,-0.1 0.721 101.0 50.0 -58.6 -19.8 242.5 81.6 -8.6 206 226 A K T 3 S+ 0 0 113 27,-2.2 -1,-0.3 24,-0.5 29,-0.3 0.253 76.8 139.1-101.3 11.6 241.9 85.3 -9.0 207 227 A D < - 0 0 16 -3,-2.6 5,-0.2 27,-0.3 27,-0.1 -0.405 33.9-169.3 -58.0 116.8 244.4 86.2 -6.2 208 228 A P S S+ 0 0 80 0, 0.0 -1,-0.2 0, 0.0 26,-0.0 0.604 78.1 48.7 -86.5 -13.6 246.3 89.3 -7.6 209 229 A L S S+ 0 0 57 1,-0.2 -70,-0.1 -70,-0.0 -71,-0.1 0.746 113.1 40.5 -98.0 -29.9 249.0 89.5 -5.0 210 230 A V S S- 0 0 5 -72,-0.1 -1,-0.2 3,-0.0 -3,-0.1 -0.930 81.1-135.1-127.2 107.4 250.2 85.9 -4.9 211 231 A P >> - 0 0 17 0, 0.0 3,-1.8 0, 0.0 4,-0.6 -0.218 25.8-115.4 -56.5 145.4 250.5 83.9 -8.2 212 232 A R H >> S+ 0 0 118 1,-0.3 4,-2.1 2,-0.2 3,-0.9 0.780 107.8 76.2 -57.1 -25.5 249.1 80.4 -8.0 213 233 A F H 3> S+ 0 0 64 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.806 89.4 58.3 -58.7 -25.1 252.6 78.8 -8.5 214 234 A H H <> S+ 0 0 0 -3,-1.8 4,-1.9 2,-0.2 -85,-0.3 0.858 106.6 46.5 -71.1 -36.5 253.4 79.7 -4.9 215 235 A A H < S- 0 0 1 -4,-1.8 3,-2.0 -3,-0.2 -23,-0.1 -0.845 86.3-127.1 -95.0 103.7 254.6 70.0 2.3 223 243 A K T 3 S+ 0 0 137 -2,-1.0 -24,-0.2 -31,-0.3 3,-0.1 -0.234 85.5 5.2 -53.0 135.0 254.1 66.2 2.6 224 244 A G T 3 S+ 0 0 74 1,-0.2 -1,-0.3 -26,-0.1 -25,-0.2 0.535 95.1 148.2 68.9 7.7 250.5 65.0 2.8 225 245 A S < - 0 0 11 -3,-2.0 2,-0.4 -6,-0.3 -25,-0.2 -0.280 39.5-140.9 -73.1 158.0 249.2 68.5 2.2 226 246 A R E -g 200 0A 166 -27,-2.8 -25,-3.5 -3,-0.1 2,-0.5 -0.950 7.7-152.2-119.7 142.7 246.0 69.2 0.4 227 247 A L E -g 201 0A 43 -2,-0.4 2,-0.5 -27,-0.2 -25,-0.2 -0.977 9.9-170.0-118.2 122.5 245.6 72.1 -2.0 228 248 A H E -g 202 0A 70 -27,-2.9 -25,-2.5 -2,-0.5 2,-0.4 -0.946 6.0-157.4-117.3 119.7 242.1 73.6 -2.5 229 249 A L E -g 203 0A 44 -2,-0.5 -25,-0.2 -27,-0.2 -27,-0.1 -0.792 2.6-158.6 -98.9 135.9 241.4 76.1 -5.3 230 250 A M E > -g 204 0A 3 -27,-2.8 -25,-2.0 -2,-0.4 3,-1.1 -0.941 9.0-151.8-113.4 108.8 238.6 78.6 -5.2 231 251 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.1 0, 0.0 -27,-0.0 0.828 94.3 31.8 -45.5 -46.1 237.7 79.8 -8.7 232 252 A E T 3 S+ 0 0 111 -27,-0.1 -28,-0.1 -26,-0.1 2,-0.1 0.459 93.9 116.8 -96.2 -3.0 236.3 83.2 -7.6 233 253 A G < - 0 0 1 -3,-1.1 -27,-2.2 -30,-0.2 -26,-0.3 -0.329 39.9-174.3 -69.9 147.1 238.6 83.8 -4.6 234 254 A K > - 0 0 114 -28,-0.2 3,-1.0 -29,-0.1 -27,-0.3 -0.357 52.4 -68.2-117.6-158.2 241.0 86.6 -4.5 235 255 A H T 3 S+ 0 0 18 -29,-0.3 3,-0.3 1,-0.3 2,-0.2 0.895 132.8 48.5 -65.6 -38.3 243.7 87.3 -1.8 236 256 A N T >> S+ 0 0 32 1,-0.2 4,-2.5 2,-0.1 3,-2.0 -0.169 70.6 139.4 -94.7 41.6 241.1 88.2 0.9 237 257 A L H <> + 0 0 2 -3,-1.0 4,-2.6 1,-0.3 8,-0.3 0.745 63.3 61.6 -58.8 -27.8 239.0 85.1 0.3 238 258 A H H 34 S+ 0 0 0 -3,-0.3 -1,-0.3 2,-0.2 8,-0.1 0.610 114.7 37.0 -75.9 -9.6 238.3 84.4 4.0 239 259 A L H X4 S+ 0 0 55 -3,-2.0 3,-0.8 2,-0.1 -2,-0.2 0.780 120.8 43.0-104.5 -45.6 236.6 87.7 4.1 240 260 A R H 3< S+ 0 0 158 -4,-2.5 -3,-0.2 1,-0.3 -2,-0.2 0.843 133.3 23.7 -69.1 -35.9 235.0 87.8 0.7 241 261 A F T 3X S+ 0 0 38 -4,-2.6 4,-3.0 -5,-0.3 5,-0.3 -0.396 79.1 150.9-127.0 55.6 233.8 84.1 1.1 242 262 A A H <> S+ 0 0 16 -3,-0.8 4,-3.2 1,-0.2 5,-0.2 0.900 72.3 46.8 -54.6 -51.4 233.8 83.8 4.9 243 263 A D H > S+ 0 0 123 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.935 115.9 46.2 -59.8 -44.3 231.1 81.2 5.1 244 264 A E H > S+ 0 0 101 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.906 117.4 42.9 -64.8 -43.8 232.7 79.1 2.4 245 265 A F H X S+ 0 0 0 -4,-3.0 4,-2.7 -8,-0.3 5,-0.2 0.915 110.8 55.5 -69.1 -44.0 236.2 79.4 3.8 246 266 A N H X S+ 0 0 10 -4,-3.2 4,-2.6 -5,-0.3 5,-0.2 0.872 108.7 47.4 -56.8 -40.6 235.0 78.8 7.4 247 267 A K H X S+ 0 0 128 -4,-1.9 4,-2.7 -5,-0.2 5,-0.3 0.913 110.9 52.9 -68.2 -40.7 233.3 75.5 6.5 248 268 A L H X S+ 0 0 40 -4,-1.7 4,-1.9 -5,-0.2 -2,-0.2 0.931 114.5 40.7 -58.9 -47.6 236.5 74.5 4.6 249 269 A A H X S+ 0 0 1 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.914 116.1 49.2 -69.5 -43.8 238.7 75.1 7.6 250 270 A E H X S+ 0 0 32 -4,-2.6 4,-1.2 -5,-0.2 -2,-0.2 0.869 110.7 50.0 -65.4 -37.4 236.3 73.7 10.2 251 271 A D H < S+ 0 0 85 -4,-2.7 3,-0.4 -5,-0.2 -1,-0.2 0.954 114.6 45.7 -66.1 -43.8 235.8 70.5 8.2 252 272 A F H < S+ 0 0 35 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.853 108.9 54.4 -65.4 -39.2 239.6 70.1 7.8 253 273 A L H < 0 0 6 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.737 360.0 360.0 -69.6 -24.4 240.4 70.9 11.5 254 274 A Q < 0 0 135 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.613 360.0 360.0 -85.7 360.0 238.1 68.2 12.9