==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-DEC-06 2OCG . 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) . 11187.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 70.1 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 . 15 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 11.8 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 . 1 0.4 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 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 0 135 0, 0.0 19,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 123.0 30.9 -79.9 6.9 2 22 A V - 0 0 62 17,-0.1 2,-0.4 15,-0.0 17,-0.2 -0.924 360.0-157.4-120.1 135.2 28.2 -82.6 7.3 3 23 A T E -A 18 0A 96 15,-2.6 15,-2.5 -2,-0.4 2,-0.4 -0.905 7.1-157.7-110.7 134.7 26.0 -84.3 4.7 4 24 A S E +A 17 0A 65 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.893 27.2 141.6-110.9 141.9 22.6 -85.9 5.6 5 25 A A E -A 16 0A 32 11,-2.3 11,-2.4 -2,-0.4 2,-0.3 -0.963 39.5-116.1-163.7 175.6 21.1 -88.6 3.4 6 26 A K E -A 15 0A 96 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.943 19.7-170.7-126.4 149.2 19.1 -91.8 3.3 7 27 A V E -A 14 0A 26 7,-1.8 7,-2.3 -2,-0.3 2,-0.5 -0.994 30.8-110.1-139.0 141.3 20.0 -95.3 2.1 8 28 A A E +A 13 0A 67 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.624 44.3 167.0 -76.7 120.4 17.8 -98.3 1.7 9 29 A V E > -A 12 0A 6 3,-3.1 3,-1.9 -2,-0.5 78,-0.1 -0.981 62.9 -24.3-140.1 122.1 18.6 -101.0 4.2 10 30 A N T 3 S- 0 0 68 -2,-0.4 3,-0.1 1,-0.3 73,-0.1 0.823 127.3 -44.1 46.0 43.7 16.5 -104.1 5.1 11 31 A G T 3 S+ 0 0 86 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.508 122.4 90.6 85.6 4.2 13.3 -102.6 3.8 12 32 A V E < S-A 9 0A 13 -3,-1.9 -3,-3.1 -5,-0.1 2,-0.9 -0.950 73.8-124.9-133.2 153.5 13.7 -99.2 5.4 13 33 A Q E -A 8 0A 98 54,-0.5 2,-0.4 -2,-0.3 -5,-0.2 -0.852 34.9-159.0 -97.7 103.0 15.1 -95.8 4.3 14 34 A L E -A 7 0A 0 -7,-2.3 -7,-1.8 -2,-0.9 2,-0.3 -0.704 6.0-139.6 -89.2 133.7 17.6 -95.0 7.1 15 35 A H E +A 6 0A 24 -2,-0.4 43,-2.2 43,-0.4 2,-0.3 -0.639 29.3 164.6 -89.5 145.6 18.8 -91.5 7.6 16 36 A Y E -AB 5 57A 31 -11,-2.4 -11,-2.3 -2,-0.3 2,-0.4 -0.980 29.1-136.8-154.9 162.5 22.4 -90.7 8.4 17 37 A Q E -AB 4 56A 22 39,-2.3 39,-2.6 -2,-0.3 2,-0.4 -0.959 22.3-168.7-122.9 142.4 24.9 -87.9 8.6 18 38 A Q E +AB 3 55A 59 -15,-2.5 -15,-2.6 -2,-0.4 2,-0.3 -0.986 12.6 158.9-136.6 146.0 28.5 -88.2 7.3 19 39 A T E + B 0 54A 8 35,-2.1 35,-3.0 -2,-0.4 -17,-0.1 -0.976 34.1 49.3-156.5 161.2 31.6 -86.1 7.5 20 40 A G E - B 0 53A 10 -19,-0.4 33,-0.2 -2,-0.3 30,-0.2 -0.014 55.2-125.5 92.6 163.2 35.4 -86.5 7.2 21 41 A E + 0 0 145 28,-2.9 32,-0.3 31,-0.5 29,-0.2 0.273 59.3 132.2-129.5 5.3 37.8 -87.9 4.7 22 42 A G - 0 0 7 30,-2.1 29,-0.2 27,-0.7 30,-0.2 -0.128 61.7-128.0 -63.6 157.6 39.8 -90.3 6.9 23 43 A D S S+ 0 0 175 27,-0.4 2,-0.8 28,-0.2 29,-0.2 0.558 92.0 81.6 -80.9 -9.2 40.6 -94.0 6.0 24 44 A H E S-c 52 0A 38 27,-1.6 29,-1.7 72,-0.0 2,-0.3 -0.867 74.7-150.9-101.8 105.8 39.3 -95.1 9.4 25 45 A A E -c 53 0A 6 -2,-0.8 72,-2.3 70,-0.4 2,-0.4 -0.604 14.3-172.5 -79.7 133.0 35.5 -95.4 9.2 26 46 A V E -cd 54 97A 2 27,-2.6 29,-2.9 -2,-0.3 2,-0.5 -0.990 11.3-155.4-130.8 130.0 33.5 -94.8 12.5 27 47 A L E -cd 55 98A 1 70,-2.5 72,-2.8 -2,-0.4 2,-0.6 -0.884 8.3-150.5-104.7 132.3 29.8 -95.2 13.1 28 48 A L E -cd 56 99A 0 27,-3.1 29,-1.4 -2,-0.5 72,-0.2 -0.912 11.6-159.9-103.1 117.1 28.1 -93.3 15.9 29 49 A L E - d 0 100A 0 70,-2.7 72,-2.5 -2,-0.6 75,-0.2 -0.881 11.3-141.3-103.3 117.3 25.2 -95.2 17.4 30 50 A P - 0 0 4 0, 0.0 3,-0.1 0, 0.0 6,-0.1 -0.189 12.1-121.8 -72.5 163.4 22.6 -93.1 19.3 31 51 A G > - 0 0 2 1,-0.2 3,-2.5 72,-0.2 71,-0.1 0.063 63.4 -22.4 -87.8-159.0 20.8 -94.0 22.5 32 52 A M T 3 S- 0 0 33 1,-0.3 -1,-0.2 30,-0.0 3,-0.1 -0.227 134.4 -9.4 -53.5 129.2 17.0 -94.3 23.3 33 53 A L T 3 S+ 0 0 0 1,-0.2 30,-0.4 -3,-0.1 -1,-0.3 0.633 108.8 147.9 54.3 18.5 14.9 -92.2 20.8 34 54 A G < - 0 0 0 -3,-2.5 2,-0.3 28,-0.1 -1,-0.2 -0.167 29.6-178.6 -82.9 173.3 18.2 -90.8 19.6 35 55 A S > - 0 0 0 23,-0.1 4,-2.5 -3,-0.1 5,-0.4 -0.949 44.7-101.4-157.4 167.7 19.5 -89.5 16.3 36 56 A G H > S+ 0 0 0 -2,-0.3 4,-1.6 1,-0.2 8,-0.2 0.885 121.4 54.8 -65.0 -35.5 22.8 -88.1 14.9 37 57 A E H 4 S+ 0 0 65 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.876 119.4 29.1 -65.4 -38.8 21.2 -84.7 15.1 38 58 A T H 4 S+ 0 0 39 2,-0.1 -2,-0.2 1,-0.1 -1,-0.2 0.723 128.3 37.2 -95.6 -23.3 20.4 -84.9 18.8 39 59 A D H < S+ 0 0 12 -4,-2.5 -3,-0.2 1,-0.1 -2,-0.2 0.683 119.9 32.4-104.7 -21.0 23.0 -87.2 20.1 40 60 A F X + 0 0 0 -4,-1.6 4,-2.5 -5,-0.4 3,-0.3 0.141 63.0 126.0-130.9 27.5 26.3 -86.5 18.3 41 61 A G H > S+ 0 0 39 1,-0.2 4,-1.3 -4,-0.2 5,-0.2 0.918 82.0 47.9 -49.7 -51.9 26.7 -82.8 17.3 42 62 A P H > S+ 0 0 36 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.841 113.7 47.1 -59.7 -36.2 30.1 -82.4 19.0 43 63 A Q H > S+ 0 0 0 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.902 109.6 51.2 -74.0 -41.7 31.5 -85.6 17.5 44 64 A L H < S+ 0 0 5 -4,-2.5 -1,-0.2 -8,-0.2 -3,-0.1 0.756 119.9 39.8 -66.5 -22.0 30.3 -84.8 13.9 45 65 A K H < S+ 0 0 145 -4,-1.3 -2,-0.2 -5,-0.3 -1,-0.2 0.906 127.4 24.7 -91.2 -49.3 32.0 -81.4 14.4 46 66 A N H < S+ 0 0 78 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.626 81.2 110.9 -99.1 -15.6 35.2 -82.2 16.2 47 67 A L S < S- 0 0 5 -4,-2.0 2,-0.3 -5,-0.3 7,-0.1 -0.399 90.5 -84.8 -60.8 139.0 36.3 -85.8 15.6 48 68 A N > - 0 0 57 1,-0.2 4,-2.6 2,-0.1 3,-0.3 -0.236 40.7-164.8 -51.1 107.1 39.5 -85.6 13.4 49 69 A K T 4 S+ 0 0 54 -2,-0.3 -28,-2.9 1,-0.2 -27,-0.7 0.603 86.6 55.6 -71.3 -12.3 38.3 -85.4 9.8 50 70 A K T 4 S+ 0 0 168 -29,-0.2 -27,-0.4 -30,-0.2 -1,-0.2 0.794 115.6 35.8 -88.2 -31.5 41.7 -86.3 8.5 51 71 A L T 4 S+ 0 0 61 -3,-0.3 -27,-1.6 -29,-0.2 2,-0.3 0.824 122.0 36.9 -89.0 -35.8 41.9 -89.5 10.4 52 72 A F E < - c 0 24A 3 -4,-2.6 -30,-2.1 -30,-0.2 -31,-0.5 -0.793 55.2-147.3-123.7 162.4 38.3 -90.6 10.3 53 73 A T E -Bc 20 25A 16 -29,-1.7 -27,-2.6 -2,-0.3 2,-0.5 -0.999 36.4-154.8-119.8 114.8 35.2 -90.7 8.1 54 74 A V E -Bc 19 26A 1 -35,-3.0 -35,-2.1 -2,-0.5 2,-0.4 -0.855 16.2-176.4-105.6 130.6 32.4 -90.3 10.6 55 75 A V E -Bc 18 27A 0 -29,-2.9 -27,-3.1 -2,-0.5 2,-0.5 -0.980 7.0-167.3-124.1 133.4 28.8 -91.5 10.1 56 76 A A E -Bc 17 28A 0 -39,-2.6 -39,-2.3 -2,-0.4 2,-0.2 -0.984 17.2-162.2-120.2 118.0 26.0 -91.0 12.6 57 77 A W E -B 16 0A 2 -29,-1.4 -41,-0.2 -2,-0.5 6,-0.1 -0.624 17.1-135.8-103.3 160.2 22.9 -93.1 11.9 58 78 A D - 0 0 0 -43,-2.2 -43,-0.4 -2,-0.2 3,-0.1 -0.960 28.2-128.5-112.7 114.0 19.2 -92.9 12.9 59 79 A P > - 0 0 4 0, 0.0 3,-2.7 0, 0.0 6,-0.3 -0.209 45.9 -76.1 -57.5 154.2 17.8 -96.3 13.9 60 80 A R T 3 S+ 0 0 37 1,-0.3 11,-0.2 4,-0.1 6,-0.2 -0.251 123.8 18.4 -54.5 131.8 14.5 -97.3 12.2 61 81 A G T 3 S+ 0 0 0 4,-2.7 9,-0.6 1,-0.3 -1,-0.3 0.334 112.8 92.5 89.0 -9.9 11.7 -95.3 13.8 62 82 A Y S X S- 0 0 2 -3,-2.7 3,-2.5 3,-0.2 -1,-0.3 -0.721 88.4 -12.7-112.0 165.9 14.1 -92.8 15.3 63 83 A G T 3 S- 0 0 3 -30,-0.4 -28,-0.1 1,-0.3 -6,-0.0 -0.174 129.1 -25.2 47.6-125.3 15.4 -89.5 14.0 64 84 A H T 3 S+ 0 0 71 1,-0.1 2,-1.4 -49,-0.0 -1,-0.3 0.224 107.9 105.5-104.1 13.0 14.5 -89.1 10.3 65 85 A S < + 0 0 0 -3,-2.5 -4,-2.7 -6,-0.3 -3,-0.2 -0.372 60.4 157.7 -88.1 55.1 14.3 -92.8 9.6 66 86 A R + 0 0 80 -2,-1.4 3,-0.1 -6,-0.2 -6,-0.0 -1.000 25.9 70.7-136.1 131.4 10.5 -92.5 9.5 67 87 A P S S+ 0 0 109 0, 0.0 -54,-0.5 0, 0.0 2,-0.2 0.620 85.4 61.0 -67.9 168.5 8.6 -94.2 8.2 68 88 A P S S- 0 0 43 0, 0.0 -7,-0.3 0, 0.0 2,-0.2 0.562 85.9-131.3 -81.7 179.1 8.5 -96.7 9.7 69 89 A D - 0 0 102 -2,-0.2 2,-0.2 -3,-0.1 -7,-0.1 -0.576 36.3 -93.0 -86.2 157.1 7.3 -95.9 13.2 70 90 A R + 0 0 7 -9,-0.6 2,-0.3 -2,-0.2 -9,-0.1 -0.503 46.5 170.5 -77.0 135.9 9.3 -97.4 16.1 71 91 A D - 0 0 80 -2,-0.2 101,-0.0 -11,-0.2 97,-0.0 -0.946 26.4-137.9-137.9 157.4 8.3 -100.7 17.7 72 92 A F + 0 0 23 -2,-0.3 5,-0.1 99,-0.1 -2,-0.0 -0.577 24.1 176.0-122.8 73.7 10.2 -102.8 20.2 73 93 A P > - 0 0 42 0, 0.0 3,-2.4 0, 0.0 4,-0.2 -0.201 52.1 -94.3 -66.9 166.9 10.1 -106.6 19.5 74 94 A A T 3 S+ 0 0 66 1,-0.3 3,-0.3 2,-0.1 4,-0.1 0.788 128.0 45.2 -53.5 -29.7 12.1 -108.9 21.7 75 95 A D T 3> S+ 0 0 77 1,-0.2 4,-2.4 2,-0.1 3,-0.4 0.091 74.4 123.3-102.7 24.2 15.0 -108.8 19.3 76 96 A F H <> S+ 0 0 0 -3,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.803 73.8 50.5 -58.9 -31.2 14.9 -105.0 18.7 77 97 A F H > S+ 0 0 5 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.885 112.3 48.2 -72.1 -36.4 18.6 -104.5 19.7 78 98 A E H > S+ 0 0 70 -3,-0.4 4,-2.0 2,-0.2 -2,-0.2 0.867 109.7 52.5 -69.5 -36.2 19.6 -107.3 17.3 79 99 A R H X S+ 0 0 42 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.922 110.8 47.0 -65.2 -44.3 17.5 -105.8 14.5 80 100 A D H X S+ 0 0 5 -4,-2.0 4,-2.9 1,-0.2 -2,-0.2 0.897 109.1 55.2 -63.2 -40.6 19.2 -102.4 15.0 81 101 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.900 110.3 45.6 -60.1 -41.1 22.7 -104.1 15.1 82 102 A K H X S+ 0 0 88 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.935 113.4 48.8 -67.6 -46.1 22.0 -105.7 11.7 83 103 A D H X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.899 110.0 53.1 -60.1 -41.2 20.6 -102.5 10.2 84 104 A A H X S+ 0 0 1 -4,-2.9 4,-1.8 2,-0.2 -1,-0.2 0.931 113.5 40.9 -60.7 -49.1 23.7 -100.6 11.5 85 105 A V H X S+ 0 0 4 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.911 115.2 51.1 -68.1 -41.7 26.2 -103.0 9.9 86 106 A D H X S+ 0 0 43 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.860 107.5 54.9 -64.9 -32.3 24.2 -103.3 6.7 87 107 A L H X S+ 0 0 0 -4,-2.3 4,-1.5 -5,-0.2 -1,-0.2 0.942 109.2 45.5 -65.2 -47.1 24.0 -99.5 6.5 88 108 A M H <>S+ 0 0 0 -4,-1.8 5,-2.3 1,-0.2 -1,-0.2 0.864 113.5 50.4 -65.4 -33.4 27.8 -99.1 6.7 89 109 A K H ><5S+ 0 0 98 -4,-2.1 3,-1.6 1,-0.2 -1,-0.2 0.876 107.5 53.7 -70.3 -35.7 28.2 -101.9 4.1 90 110 A A H 3<5S+ 0 0 41 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.795 104.9 55.0 -66.9 -27.9 25.7 -100.1 1.9 91 111 A L T 3<5S- 0 0 32 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.271 122.1-112.0 -88.2 10.7 27.9 -97.0 2.2 92 112 A K T < 5 + 0 0 175 -3,-1.6 2,-0.4 1,-0.2 -3,-0.2 0.606 63.0 151.5 71.4 17.8 30.8 -99.2 0.9 93 113 A F < - 0 0 37 -5,-2.3 -1,-0.2 1,-0.1 3,-0.1 -0.655 33.3-158.5 -81.3 135.2 32.9 -99.3 4.1 94 114 A K S S+ 0 0 191 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.710 75.9 0.2 -84.1 -24.1 35.0 -102.5 4.3 95 115 A K S S- 0 0 113 -7,-0.1 -70,-0.4 2,-0.0 2,-0.3 -0.959 71.0-170.0-160.6 150.1 35.5 -102.3 8.1 96 116 A V E - e 0 119A 3 22,-2.4 24,-2.8 -2,-0.3 2,-0.3 -0.964 19.2-132.3-145.9 162.0 34.4 -99.9 10.8 97 117 A S E -d 26 0A 0 -72,-2.3 -70,-2.5 -2,-0.3 2,-0.4 -0.799 28.5-133.9-108.6 156.3 34.8 -98.9 14.4 98 118 A L E -de 27 122A 2 23,-2.4 25,-3.1 -2,-0.3 2,-0.6 -0.949 19.1-173.7-121.3 132.2 31.8 -98.3 16.6 99 119 A L E -de 28 123A 0 -72,-2.8 -70,-2.7 -2,-0.4 2,-0.5 -0.928 23.6-178.8-118.1 100.3 31.1 -95.5 19.1 100 120 A G E -de 29 124A 0 23,-2.1 25,-1.9 -2,-0.6 2,-0.5 -0.903 14.4-161.9-113.2 127.7 27.8 -96.5 20.9 101 121 A W E > - e 0 125A 30 -72,-2.5 3,-2.9 -2,-0.5 25,-0.2 -0.872 57.9 -47.7-105.3 128.4 26.0 -94.6 23.5 102 122 A S T >> S+ 0 0 12 23,-3.0 4,-2.0 -2,-0.5 3,-1.4 -0.272 138.7 11.0 56.5-121.8 23.4 -96.2 25.8 103 123 A D H 3> S+ 0 0 7 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.823 133.4 56.9 -55.7 -29.4 21.0 -98.3 23.7 104 124 A G H <> S+ 0 0 1 -3,-2.9 4,-2.0 -75,-0.2 -1,-0.3 0.762 102.8 52.4 -72.4 -26.7 23.6 -97.6 20.9 105 125 A G H <> S+ 0 0 0 -3,-1.4 4,-2.3 20,-0.2 -2,-0.2 0.870 109.0 49.0 -75.3 -38.5 26.3 -99.2 23.1 106 126 A I H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.931 112.4 50.0 -62.8 -44.3 24.2 -102.3 23.6 107 127 A T H X S+ 0 0 4 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.901 109.4 50.7 -60.4 -43.0 23.7 -102.3 19.9 108 128 A A H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.896 107.2 53.0 -63.7 -43.2 27.4 -102.0 19.2 109 129 A L H X S+ 0 0 2 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.932 111.3 47.2 -57.6 -45.9 28.3 -104.9 21.6 110 130 A I H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 5,-0.2 0.914 111.2 51.0 -62.7 -43.2 25.8 -107.1 19.7 111 131 A A H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.912 110.0 49.2 -61.8 -43.9 27.2 -106.0 16.3 112 132 A A H < S+ 0 0 1 -4,-2.7 84,-0.4 1,-0.2 -1,-0.2 0.895 114.0 46.4 -63.2 -39.6 30.8 -106.7 17.3 113 133 A A H < S+ 0 0 11 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.885 119.9 37.9 -70.7 -39.6 29.8 -110.2 18.6 114 134 A K H < S+ 0 0 90 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.777 128.7 29.9 -85.0 -27.7 27.7 -111.1 15.6 115 135 A Y >X + 0 0 51 -4,-2.7 3,-1.6 -5,-0.2 4,-0.8 -0.435 69.5 156.9-129.9 59.6 29.9 -109.6 12.8 116 136 A P T 34 S+ 0 0 46 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.769 70.1 59.1 -55.4 -33.1 33.4 -109.8 14.3 117 137 A S T 34 S+ 0 0 110 1,-0.2 -5,-0.1 -3,-0.1 -2,-0.0 0.681 106.7 49.9 -73.8 -14.1 35.2 -109.6 10.9 118 138 A Y T <4 S+ 0 0 11 -3,-1.6 -22,-2.4 -7,-0.2 2,-0.5 0.671 95.6 79.1 -96.9 -19.2 33.6 -106.3 10.2 119 139 A I E < +e 96 0A 9 -4,-0.8 -22,-0.2 -3,-0.3 3,-0.1 -0.815 46.3 177.9-101.0 125.7 34.4 -104.4 13.4 120 140 A H E - 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0 0 74 -4,-0.5 3,-1.5 1,-0.2 4,-0.2 -0.584 62.7-172.3 -75.6 100.7 6.1 -89.9 31.6 145 165 A V G > S+ 0 0 4 -2,-1.0 3,-1.3 1,-0.3 -1,-0.2 0.711 79.0 70.6 -65.6 -21.2 7.8 -87.3 29.3 146 166 A S G 3 S+ 0 0 67 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.689 96.2 53.8 -70.5 -16.0 5.9 -84.4 30.9 147 167 A K G < S+ 0 0 178 -3,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.416 86.1 108.0 -96.2 -0.1 8.0 -84.9 34.0 148 168 A W S < S- 0 0 47 -3,-1.3 2,-0.0 -4,-0.2 -6,-0.0 -0.352 84.4 -92.9 -71.4 158.0 11.3 -84.7 32.0 149 169 A S > - 0 0 51 1,-0.1 4,-2.1 -2,-0.0 5,-0.2 -0.374 33.1-116.8 -69.2 154.0 13.3 -81.5 32.5 150 170 A E H > S+ 0 0 110 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.864 114.7 53.9 -60.5 -35.9 12.6 -78.8 29.9 151 171 A R H 4 S+ 0 0 196 1,-0.2 -1,-0.2 2,-0.2 -3,-0.0 0.854 112.1 42.1 -68.1 -36.4 16.1 -79.0 28.6 152 172 A T H > S+ 0 0 59 -3,-0.2 4,-0.6 2,-0.1 -2,-0.2 0.807 117.6 45.6 -81.4 -30.9 16.0 -82.7 27.9 153 173 A R H X S+ 0 0 37 -4,-2.1 4,-2.9 1,-0.1 5,-0.3 0.858 98.4 72.6 -79.8 -36.3 12.5 -82.8 26.5 154 174 A K H X S+ 0 0 142 -4,-2.1 4,-2.0 -5,-0.2 5,-0.2 0.885 97.2 44.3 -45.8 -58.2 12.9 -79.7 24.2 155 175 A P H > S+ 0 0 58 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.871 118.7 42.7 -60.5 -38.6 15.2 -81.3 21.5 156 176 A L H X S+ 0 0 17 -4,-0.6 4,-2.5 -3,-0.2 5,-0.5 0.855 112.5 52.2 -76.7 -35.3 13.2 -84.6 21.2 157 177 A E H X S+ 0 0 63 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.860 112.2 47.7 -67.6 -33.5 9.8 -82.8 21.3 158 178 A A H < S+ 0 0 87 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.848 113.9 47.0 -74.4 -35.3 11.1 -80.6 18.5 159 179 A L H < S+ 0 0 38 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.869 131.8 15.9 -74.3 -38.8 12.4 -83.5 16.5 160 180 A Y H < S- 0 0 19 -4,-2.5 4,-0.5 -5,-0.1 -3,-0.2 0.661 102.8-115.8-109.8 -22.9 9.3 -85.8 16.8 161 181 A G X - 0 0 33 -4,-1.9 4,-2.0 -5,-0.5 5,-0.2 0.025 41.4 -81.2 92.8 150.3 6.5 -83.5 17.9 162 182 A Y H > S+ 0 0 99 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.924 124.7 54.1 -53.4 -53.5 4.9 -84.2 21.4 163 183 A D H > S+ 0 0 140 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.920 113.5 38.2 -47.6 -60.9 2.6 -87.0 20.4 164 184 A Y H > S+ 0 0 28 -4,-0.5 4,-2.7 1,-0.2 5,-0.3 0.881 117.0 52.8 -62.1 -39.5 5.2 -89.3 18.7 165 185 A F H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.944 113.2 42.9 -60.8 -49.7 7.8 -88.4 21.4 166 186 A A H X S+ 0 0 16 -4,-3.2 4,-1.7 -5,-0.2 -2,-0.2 0.927 117.6 44.9 -63.3 -48.3 5.5 -89.3 24.3 167 187 A R H X S+ 0 0 45 -4,-2.6 4,-2.0 -5,-0.3 -2,-0.2 0.913 113.8 48.5 -64.1 -45.6 4.1 -92.5 22.7 168 188 A T H X S+ 0 0 3 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.845 108.2 55.2 -65.8 -33.7 7.5 -93.8 21.6 169 189 A C H X S+ 0 0 0 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.912 108.7 47.9 -65.3 -41.8 9.0 -93.1 25.0 170 190 A E H X S+ 0 0 95 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.889 111.7 50.0 -65.3 -38.3 6.3 -95.2 26.6 171 191 A K H X S+ 0 0 110 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.846 108.9 53.1 -68.0 -33.5 6.9 -98.0 24.0 172 192 A W H X S+ 0 0 9 -4,-2.1 4,-3.0 2,-0.2 5,-0.3 0.926 107.0 51.2 -66.6 -45.0 10.6 -97.8 24.8 173 193 A V H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.937 114.8 42.4 -58.2 -46.9 10.0 -98.3 28.5 174 194 A D H X S+ 0 0 87 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.880 114.5 54.3 -66.6 -36.3 7.8 -101.3 27.9 175 195 A G H < S+ 0 0 3 -4,-2.3 4,-0.2 1,-0.2 -2,-0.2 0.881 114.2 36.5 -66.2 -41.9 10.3 -102.5 25.3 176 196 A I H >< S+ 0 0 1 -4,-3.0 3,-0.7 1,-0.2 4,-0.2 0.746 112.3 59.8 -85.1 -22.0 13.4 -102.4 27.5 177 197 A R H >< S+ 0 0 64 -4,-1.9 3,-1.5 -5,-0.3 4,-0.4 0.749 88.0 76.1 -75.0 -21.5 11.5 -103.6 30.6 178 198 A Q G >< S+ 0 0 53 -4,-1.1 3,-0.9 1,-0.3 -1,-0.2 0.762 83.0 66.0 -60.6 -27.0 10.6 -106.8 28.8 179 199 A F G X S+ 0 0 8 -3,-0.7 3,-1.4 -4,-0.2 -1,-0.3 0.730 82.9 75.2 -68.9 -22.3 14.1 -108.3 29.3 180 200 A K G < S+ 0 0 62 -3,-1.5 5,-0.3 1,-0.3 -1,-0.2 0.827 93.1 53.9 -58.7 -31.4 13.7 -108.4 33.1 181 201 A H G < S+ 0 0 149 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.538 92.4 87.7 -82.1 -9.4 11.4 -111.4 32.7 182 202 A L S X S- 0 0 81 -3,-1.4 3,-2.7 -4,-0.2 4,-0.1 -0.455 101.9 -70.9 -85.8 162.1 13.9 -113.4 30.6 183 203 A P G > S+ 0 0 102 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 -0.288 123.0 1.0 -53.5 135.6 16.5 -115.6 32.3 184 204 A D G 3 S- 0 0 120 1,-0.3 3,-0.2 -3,-0.1 -53,-0.1 0.617 114.0 -88.7 61.4 14.6 19.1 -113.4 33.9 185 205 A G G < S- 0 0 6 -3,-2.7 -54,-2.8 -5,-0.3 -1,-0.3 0.783 76.1-170.0 53.6 26.7 17.1 -110.3 32.8 186 206 A N B < +H 130 0B 32 -3,-1.9 -56,-0.2 -56,-0.2 -1,-0.2 -0.155 41.4 154.5 -61.2 133.4 19.4 -110.8 29.8 187 207 A I S S- 0 0 9 -58,-2.3 -57,-0.2 -3,-0.2 -1,-0.1 0.648 90.6 -23.6-113.9 -58.2 19.8 -108.4 26.8 188 208 A C S >> S+ 0 0 0 -59,-2.4 3,-1.4 2,-0.1 4,-1.0 0.119 88.3 124.0-147.5 28.4 23.3 -109.4 25.7 189 209 A R G >4 S+ 0 0 74 -60,-0.8 3,-0.7 1,-0.3 -59,-0.1 0.903 81.4 55.5 -55.6 -40.3 25.3 -111.1 28.6 190 210 A H G 34 S+ 0 0 99 1,-0.2 -1,-0.3 -61,-0.2 4,-0.1 0.641 104.7 52.3 -69.2 -16.2 25.8 -114.1 26.3 191 211 A L G X4 S+ 0 0 16 -3,-1.4 3,-1.4 1,-0.1 4,-0.4 0.651 86.6 81.0 -95.8 -15.6 27.4 -112.0 23.5 192 212 A L G X< S+ 0 0 1 -4,-1.0 3,-1.6 -3,-0.7 31,-0.3 0.912 89.8 53.5 -56.9 -44.1 30.0 -110.3 25.6 193 213 A P G 3 S+ 0 0 63 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.650 104.9 58.6 -66.9 -11.0 32.4 -113.3 25.5 194 214 A R G < S+ 0 0 170 -3,-1.4 2,-0.5 -4,-0.1 -2,-0.2 0.448 74.7 109.0 -97.2 -1.9 32.1 -113.2 21.7 195 215 A V < + 0 0 3 -3,-1.6 28,-0.3 -4,-0.4 -82,-0.1 -0.663 41.2 176.6 -75.7 123.6 33.4 -109.7 21.2 196 216 A Q + 0 0 152 -2,-0.5 -1,-0.1 -84,-0.4 -83,-0.1 0.497 46.5 87.1-107.7 -7.9 36.8 -110.1 19.6 197 217 A C S S- 0 0 12 1,-0.1 -76,-0.2 -76,-0.0 2,-0.1 -0.538 89.4 -88.7 -96.0 160.3 37.8 -106.5 19.1 198 218 A P - 0 0 60 0, 0.0 -76,-1.9 0, 0.0 2,-0.4 -0.448 52.0-166.8 -63.9 134.5 39.6 -104.0 21.4 199 219 A A E -f 122 0A 3 25,-0.2 27,-2.3 -78,-0.2 2,-0.5 -0.984 19.7-159.6-132.6 140.5 36.9 -102.2 23.4 200 220 A L E -fg 123 226A 11 -78,-2.5 -76,-2.4 -2,-0.4 2,-0.6 -0.978 9.8-163.0-117.4 119.9 37.0 -99.1 25.6 201 221 A I E -fg 124 227A 5 25,-3.3 27,-3.2 -2,-0.5 2,-0.4 -0.920 8.0-167.3-105.2 116.3 34.1 -98.8 28.1 202 222 A V E -fg 125 228A 1 -78,-2.5 -76,-0.8 -2,-0.6 2,-0.4 -0.841 5.1-174.2-104.5 141.5 33.7 -95.3 29.4 203 223 A H E - g 0 229A 3 25,-2.5 27,-2.8 -2,-0.4 2,-0.7 -0.991 23.2-139.1-139.9 132.7 31.5 -94.6 32.4 204 224 A G E > - g 0 230A 0 -2,-0.4 3,-2.3 30,-0.2 6,-0.1 -0.791 16.3-147.7 -87.0 117.0 30.4 -91.4 34.1 205 225 A E T 3 S+ 0 0 91 25,-2.4 7,-0.2 -2,-0.7 29,-0.2 0.721 97.9 49.8 -59.0 -20.8 30.6 -92.0 37.8 206 226 A K T 3 S+ 0 0 109 27,-2.5 -1,-0.3 24,-0.5 29,-0.3 0.186 75.7 137.7-103.1 16.6 27.7 -89.7 38.4 207 227 A D < - 0 0 15 -3,-2.3 5,-0.1 27,-0.3 27,-0.1 -0.489 35.5-167.6 -63.9 116.8 25.5 -91.3 35.8 208 228 A P S S+ 0 0 92 0, 0.0 -1,-0.2 0, 0.0 26,-0.0 0.589 80.6 50.2 -84.7 -10.7 22.0 -91.5 37.4 209 229 A L S S+ 0 0 59 1,-0.2 -71,-0.1 -70,-0.0 -70,-0.1 0.783 112.2 39.8 -97.2 -32.1 20.5 -93.8 34.8 210 230 A V S S- 0 0 9 -6,-0.1 -1,-0.2 -72,-0.0 -3,-0.2 -0.941 78.6-138.0-126.1 111.0 23.1 -96.6 34.6 211 231 A P >> - 0 0 22 0, 0.0 3,-1.6 0, 0.0 4,-0.6 -0.270 24.8-116.3 -61.6 149.9 24.8 -97.8 37.8 212 232 A R H >> S+ 0 0 112 1,-0.3 4,-2.4 2,-0.2 3,-0.9 0.784 107.2 75.2 -61.1 -26.8 28.5 -98.5 37.5 213 233 A F H 3> S+ 0 0 68 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.798 91.2 57.4 -58.7 -24.8 28.1 -102.2 38.1 214 234 A H H <> S+ 0 0 0 -3,-1.6 4,-1.8 2,-0.2 -1,-0.3 0.860 107.9 45.8 -72.0 -34.9 26.8 -102.5 34.6 215 235 A A H < S- 0 0 2 -4,-1.6 3,-1.9 -5,-0.1 -23,-0.1 -0.849 85.6-128.8 -97.1 102.4 34.6 -108.4 27.1 223 243 A K T 3 S+ 0 0 135 -2,-1.0 -24,-0.1 -31,-0.3 3,-0.1 -0.210 84.2 7.2 -54.2 133.9 38.1 -109.9 26.8 224 244 A G T 3 S+ 0 0 75 1,-0.2 -1,-0.3 -26,-0.1 -25,-0.2 0.528 95.3 145.1 72.4 6.9 41.0 -107.4 26.5 225 245 A S < - 0 0 13 -3,-1.9 2,-0.4 -6,-0.3 -1,-0.2 -0.253 40.4-141.4 -74.8 163.5 38.6 -104.5 27.2 226 246 A R E -g 200 0A 168 -27,-2.3 -25,-3.3 -3,-0.1 2,-0.5 -0.957 6.6-150.4-125.0 143.7 39.6 -101.3 29.1 227 247 A L E -g 201 0A 43 -2,-0.4 2,-0.5 -27,-0.2 -25,-0.2 -0.971 9.5-168.6-117.7 127.3 37.3 -99.4 31.5 228 248 A H E -g 202 0A 70 -27,-3.2 -25,-2.5 -2,-0.5 2,-0.4 -0.960 5.8-157.8-120.9 119.6 37.7 -95.7 31.9 229 249 A L E -g 203 0A 45 -2,-0.5 -25,-0.2 -27,-0.2 -27,-0.1 -0.803 3.4-159.4 -99.8 133.7 35.9 -93.9 34.8 230 250 A M E > -g 204 0A 3 -27,-2.8 -25,-2.4 -2,-0.4 3,-1.0 -0.925 8.0-153.8-111.6 106.4 35.1 -90.2 34.7 231 251 A P T 3 S+ 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -27,-0.0 0.824 94.7 32.7 -46.2 -42.8 34.5 -88.8 38.2 232 252 A E T 3 S+ 0 0 109 -27,-0.1 -28,-0.1 -26,-0.1 2,-0.1 0.507 93.5 115.0 -97.1 -5.6 32.3 -85.9 37.0 233 253 A G < - 0 0 1 -3,-1.0 -27,-2.5 -30,-0.2 -26,-0.3 -0.351 40.3-175.5 -69.7 144.2 30.7 -87.6 34.0 234 254 A K > - 0 0 106 -28,-0.2 3,-1.0 -29,-0.2 -27,-0.3 -0.284 52.9 -65.9-115.1-154.7 26.9 -88.3 34.0 235 255 A H T 3 S+ 0 0 26 -29,-0.3 3,-0.3 1,-0.3 -133,-0.1 0.882 133.6 48.3 -68.3 -35.7 24.9 -90.1 31.3 236 256 A N T >> S+ 0 0 65 1,-0.2 4,-2.4 2,-0.1 3,-2.2 -0.133 70.3 139.1 -96.1 39.1 25.5 -87.5 28.6 237 257 A L H <> + 0 0 2 -3,-1.0 4,-1.8 1,-0.3 8,-0.3 0.749 64.6 60.6 -55.7 -28.3 29.3 -87.4 29.2 238 258 A H H 34 S+ 0 0 0 -3,-0.3 -1,-0.3 2,-0.2 8,-0.1 0.600 114.8 36.3 -77.1 -9.3 30.1 -87.2 25.5 239 259 A L H X4 S+ 0 0 58 -3,-2.2 3,-0.9 2,-0.1 -2,-0.2 0.787 121.2 41.9-105.1 -47.2 28.1 -84.0 25.3 240 260 A R H 3< S+ 0 0 160 -4,-2.4 -3,-0.2 1,-0.3 -2,-0.2 0.848 133.0 25.4 -69.7 -36.5 28.9 -82.3 28.6 241 261 A F T 3X S+ 0 0 41 -4,-1.8 4,-2.8 -5,-0.3 -1,-0.3 -0.392 80.6 148.8-123.5 53.1 32.6 -83.3 28.4 242 262 A A H <> + 0 0 14 -3,-0.9 4,-3.4 1,-0.2 5,-0.2 0.884 69.9 48.4 -55.6 -48.3 32.9 -83.5 24.6 243 263 A D H > S+ 0 0 126 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.927 114.6 46.3 -62.0 -43.1 36.5 -82.5 24.3 244 264 A E H > S+ 0 0 94 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.935 117.1 44.5 -63.2 -46.7 37.6 -84.8 27.1 245 265 A F H X S+ 0 0 0 -4,-2.8 4,-2.7 -8,-0.3 5,-0.2 0.920 110.1 53.4 -64.6 -47.4 35.6 -87.7 25.6 246 266 A N H X S+ 0 0 9 -4,-3.4 4,-3.0 1,-0.2 5,-0.2 0.892 109.4 49.8 -57.3 -39.7 36.7 -87.1 22.0 247 267 A K H X S+ 0 0 127 -4,-1.9 4,-2.7 -5,-0.2 5,-0.3 0.939 110.1 50.1 -64.6 -46.1 40.3 -87.2 23.0 248 268 A L H X S+ 0 0 37 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.924 115.6 43.7 -56.3 -45.9 39.7 -90.5 24.9 249 269 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.933 114.1 47.8 -67.3 -48.4 38.0 -92.0 21.8 250 270 A E H X S+ 0 0 33 -4,-3.0 4,-1.5 1,-0.2 -2,-0.2 0.902 111.8 50.4 -61.2 -42.4 40.5 -90.7 19.2 251 271 A D H < S+ 0 0 82 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.911 113.7 45.7 -62.5 -41.8 43.5 -91.9 21.2 252 272 A F H < S+ 0 0 32 -4,-1.8 -2,-0.2 -5,-0.3 -1,-0.2 0.887 110.5 53.0 -68.8 -39.8 41.9 -95.4 21.6 253 273 A L H < 0 0 4 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.758 360.0 360.0 -68.5 -26.5 40.9 -95.7 18.0 254 274 A Q < 0 0 137 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.787 360.0 360.0 -80.6 360.0 44.4 -94.9 16.7