==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-MAY-11 3S4L . COMPND 2 MOLECULE: CAS3 METAL DEPENDENT PHOSPHOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII; . AUTHOR P.PETIT,G.BROWN,A.YAKUNIN,A.EDWARDS,A.JOACHIMIAK,A.SAVCHENKO . 197 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10582.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 3.0 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 5 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 51.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 0 0 0 0 3 1 0 0 2 0 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 6 A I 0 0 192 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 120.6 33.6 4.6 76.8 2 7 A M + 0 0 177 1,-0.2 2,-0.3 3,-0.0 0, 0.0 0.597 360.0 134.4 64.0 17.5 37.1 4.2 78.4 3 8 A E - 0 0 93 1,-0.0 2,-0.7 9,-0.0 -1,-0.2 -0.711 69.4-102.7-100.4 146.9 38.4 7.3 76.6 4 9 A V - 0 0 10 -2,-0.3 8,-3.0 1,-0.0 9,-0.4 -0.547 54.3-148.7 -63.3 110.2 40.5 10.2 78.1 5 10 A L E -A 11 0A 24 -2,-0.7 6,-0.3 6,-0.3 3,-0.1 -0.637 39.6-178.5 -98.8 141.6 37.7 12.8 78.3 6 11 A A E S- 0 0 1 4,-3.4 2,-0.3 1,-0.5 5,-0.2 0.748 89.7 -4.4 -90.7 -38.7 37.6 16.6 78.0 7 12 A F E > S-A 10 0A 92 3,-2.0 3,-0.6 1,-0.0 -1,-0.5 -0.946 86.0 -92.3-145.5 162.6 33.9 16.5 78.7 8 13 A K T 3 S+ 0 0 149 -2,-0.3 -1,-0.0 1,-0.3 3,-0.0 0.850 130.2 35.9 -43.1 -41.1 31.3 13.8 79.2 9 14 A N T 3 S+ 0 0 165 1,-0.1 2,-0.4 2,-0.0 -1,-0.3 0.760 114.4 60.8 -82.0 -28.5 30.6 14.1 75.5 10 15 A Q E < -A 7 0A 57 -3,-0.6 -4,-3.4 -7,-0.0 -3,-2.0 -0.880 68.2-134.3-124.8 129.7 34.1 14.7 74.1 11 16 A S E > -A 5 0A 19 -2,-0.4 4,-2.2 -6,-0.3 -6,-0.3 -0.409 27.6-125.0 -68.4 151.0 37.5 13.0 74.1 12 17 A L H > S+ 0 0 1 -8,-3.0 4,-2.8 2,-0.2 5,-0.2 0.909 110.3 53.3 -67.8 -42.3 40.4 15.3 75.0 13 18 A I H > S+ 0 0 34 -9,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.935 111.7 44.9 -53.8 -51.1 42.2 14.4 71.7 14 19 A D H > S+ 0 0 90 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.908 113.9 50.3 -61.4 -41.1 39.2 15.3 69.6 15 20 A H H X S+ 0 0 23 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.895 111.4 47.5 -64.0 -41.3 38.7 18.5 71.7 16 21 A V H X S+ 0 0 4 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.924 109.9 53.1 -66.9 -42.3 42.3 19.5 71.3 17 22 A N H X S+ 0 0 73 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.805 107.8 51.7 -63.4 -31.2 42.2 18.9 67.5 18 23 A D H X S+ 0 0 96 -4,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.848 110.6 47.7 -73.7 -34.3 39.2 21.1 67.2 19 24 A M H X S+ 0 0 50 -4,-1.5 4,-0.9 2,-0.2 -2,-0.2 0.850 113.4 48.3 -73.3 -35.6 40.9 23.9 69.0 20 25 A V H >X S+ 0 0 23 -4,-2.3 4,-2.0 2,-0.2 3,-0.7 0.944 110.0 50.5 -69.0 -49.3 44.0 23.5 66.9 21 26 A K H 3X S+ 0 0 79 -4,-2.2 4,-0.7 1,-0.3 -2,-0.2 0.907 111.9 49.5 -54.9 -41.9 42.1 23.5 63.6 22 27 A Y H 3X S+ 0 0 120 -4,-1.7 4,-0.8 1,-0.2 -1,-0.3 0.729 104.1 59.6 -69.3 -23.3 40.4 26.6 64.8 23 28 A W H XX S+ 0 0 4 -4,-0.9 4,-2.8 -3,-0.7 3,-1.0 0.930 99.0 57.2 -69.3 -46.0 43.7 28.2 65.6 24 29 A E H 3< S+ 0 0 89 -4,-2.0 4,-0.3 1,-0.2 -1,-0.2 0.797 104.6 54.0 -50.0 -32.5 44.8 27.9 62.0 25 30 A R H 3< S+ 0 0 170 -4,-0.7 -1,-0.2 -5,-0.2 -2,-0.2 0.780 123.4 22.1 -80.7 -24.7 41.8 29.9 61.0 26 31 A I H X< S+ 0 0 34 -3,-1.0 3,-3.0 -4,-0.8 4,-0.5 0.616 89.8 99.6-114.9 -13.9 42.5 32.9 63.3 27 32 A K G >X S+ 0 0 11 -4,-2.8 4,-3.1 1,-0.3 3,-2.5 0.796 76.5 62.9 -52.9 -39.2 46.2 32.9 64.1 28 33 A Y G 34 S+ 0 0 187 -4,-0.3 -1,-0.3 1,-0.3 4,-0.3 0.647 99.4 57.9 -64.8 -11.9 47.2 35.5 61.6 29 34 A R G <4 S+ 0 0 74 -3,-3.0 -1,-0.3 2,-0.1 -2,-0.2 0.693 120.9 25.4 -82.9 -17.8 45.0 37.9 63.5 30 35 A Y T <> S+ 0 0 80 -3,-2.5 4,-2.4 -4,-0.5 5,-0.2 0.662 95.2 86.9-120.5 -26.3 47.1 37.3 66.7 31 36 A L H X S+ 0 0 4 -4,-3.1 4,-3.0 1,-0.2 5,-0.2 0.895 91.1 48.5 -50.9 -52.2 50.6 36.2 65.8 32 37 A K H > S+ 0 0 138 -4,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.937 112.4 49.6 -55.6 -46.1 52.2 39.6 65.5 33 38 A T H > S+ 0 0 87 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.929 113.6 45.3 -61.0 -46.9 50.8 40.8 68.8 34 39 A I H X S+ 0 0 2 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.913 111.5 53.1 -63.4 -42.7 52.0 37.7 70.6 35 40 A K H X S+ 0 0 47 -4,-3.0 4,-1.1 -5,-0.2 10,-0.2 0.918 112.5 44.2 -58.3 -42.9 55.4 38.0 69.0 36 41 A R H < S+ 0 0 139 -4,-2.5 4,-0.3 -5,-0.2 -1,-0.2 0.755 110.3 54.6 -78.3 -23.1 55.9 41.6 70.1 37 42 A A H >< S+ 0 0 4 -4,-1.7 3,-1.4 -5,-0.2 -2,-0.2 0.930 109.2 47.6 -70.3 -49.5 54.6 40.9 73.6 38 43 A L H ><>S+ 0 0 1 -4,-2.4 5,-2.5 1,-0.3 3,-1.3 0.818 107.5 59.1 -54.1 -32.0 57.2 38.1 74.0 39 44 A E G ><5S+ 0 0 60 -4,-1.1 3,-0.8 1,-0.3 -1,-0.3 0.633 95.7 61.0 -77.0 -14.9 59.6 40.7 72.6 40 45 A A G < 5S+ 0 0 67 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.357 103.4 50.4 -94.3 2.1 58.8 43.0 75.5 41 46 A L G < 5S- 0 0 58 -3,-1.3 -1,-0.2 2,-0.2 -2,-0.2 -0.037 125.1-107.3-114.2 22.9 60.1 40.3 77.8 42 47 A N T < 5S+ 0 0 144 -3,-0.8 2,-0.6 1,-0.2 -3,-0.2 0.829 77.0 139.2 48.1 38.6 63.2 40.1 75.7 43 48 A I < - 0 0 4 -5,-2.5 2,-0.7 -8,-0.1 -1,-0.2 -0.956 39.3-157.0-108.6 117.7 62.1 36.8 74.3 44 49 A K + 0 0 164 -2,-0.6 2,-0.4 -3,-0.1 -8,-0.1 -0.854 25.0 153.2-106.1 110.6 62.9 36.7 70.5 45 50 A L - 0 0 22 -2,-0.7 -6,-0.1 -10,-0.2 -7,-0.1 -0.997 36.7-129.1-132.7 135.9 60.9 34.3 68.4 46 51 A D > - 0 0 90 -2,-0.4 4,-2.3 1,-0.1 3,-0.3 -0.243 41.4 -92.2 -76.0 175.8 60.1 34.5 64.7 47 52 A I H > S+ 0 0 63 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.868 125.6 49.3 -62.6 -38.5 56.4 34.2 63.5 48 53 A E H > S+ 0 0 140 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.854 110.6 50.8 -70.6 -33.6 56.6 30.4 62.9 49 54 A K H > S+ 0 0 39 -3,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.932 108.6 51.8 -64.9 -45.0 58.2 29.8 66.3 50 55 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.840 108.3 53.0 -60.7 -35.1 55.4 31.8 68.0 51 56 A D H X S+ 0 0 12 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.948 109.5 46.2 -65.2 -52.7 52.9 29.7 66.2 52 57 A E H X S+ 0 0 65 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.902 111.9 53.3 -54.4 -44.7 54.5 26.4 67.4 53 58 A F H X S+ 0 0 0 -4,-2.7 4,-1.7 1,-0.2 3,-0.4 0.938 109.9 46.8 -58.7 -47.6 54.6 27.9 70.9 54 59 A M H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.887 107.4 56.9 -63.2 -40.8 50.9 28.8 70.8 55 60 A K H X S+ 0 0 58 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.804 105.3 52.3 -59.4 -32.1 50.0 25.3 69.5 56 61 A I H X S+ 0 0 19 -4,-1.4 4,-2.6 -3,-0.4 5,-0.2 0.932 109.2 47.4 -73.4 -42.2 51.7 23.8 72.5 57 62 A L H X S+ 0 0 0 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.899 113.5 50.8 -59.0 -41.4 49.7 25.9 74.9 58 63 A I H < S+ 0 0 5 -4,-2.5 4,-0.3 1,-0.2 -2,-0.2 0.952 115.3 41.2 -62.2 -47.3 46.6 25.0 73.0 59 64 A K H < S+ 0 0 53 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.821 124.7 33.7 -73.5 -28.8 47.4 21.3 73.2 60 65 A L H >< S+ 0 0 0 -4,-2.6 3,-2.0 1,-0.1 4,-0.4 0.567 85.0 93.2-107.7 -9.3 48.6 21.2 76.7 61 66 A H T 3< S+ 0 0 11 -4,-1.9 3,-0.2 1,-0.3 29,-0.2 0.814 101.6 33.3 -63.5 -25.1 46.5 23.7 78.7 62 67 A D T > S+ 0 0 14 -4,-0.3 3,-2.2 -3,-0.2 -1,-0.3 0.165 82.0 110.1-109.2 17.5 44.0 21.0 79.6 63 68 A I G X + 0 0 0 -3,-2.0 3,-2.7 1,-0.3 -1,-0.1 0.830 67.1 73.7 -60.4 -27.9 46.5 18.1 79.8 64 69 A G G > S+ 0 0 0 -4,-0.4 3,-1.5 1,-0.3 -1,-0.3 0.698 80.0 73.8 -57.1 -20.4 45.8 18.2 83.6 65 70 A K G < S+ 0 0 9 -3,-2.2 -1,-0.3 1,-0.3 6,-0.2 0.722 78.4 73.3 -66.4 -21.3 42.4 16.7 82.8 66 71 A A G < S+ 0 0 0 -3,-2.7 77,-2.5 -4,-0.2 -1,-0.3 0.369 70.9 118.8 -76.5 9.8 44.2 13.4 82.1 67 72 A S B <> S-B 142 0B 0 -3,-1.5 4,-2.5 75,-0.3 75,-0.3 -0.565 76.2-125.1 -67.3 137.1 44.6 13.2 86.0 68 73 A K H > S+ 0 0 98 73,-3.0 4,-2.3 1,-0.2 5,-0.1 0.890 110.8 52.5 -52.1 -42.2 42.8 10.1 87.2 69 74 A I H > S+ 0 0 3 72,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.932 108.9 48.3 -60.3 -49.0 40.8 12.2 89.6 70 75 A Y H > S+ 0 0 40 -6,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.948 111.8 50.0 -59.6 -44.8 39.6 14.6 86.8 71 76 A Q H X S+ 0 0 13 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.903 110.6 50.6 -59.8 -41.0 38.7 11.7 84.6 72 77 A R H X S+ 0 0 87 -4,-2.3 4,-2.0 -5,-0.2 7,-0.3 0.925 107.6 52.4 -62.3 -45.2 36.7 10.1 87.5 73 78 A A H < S+ 0 0 24 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.826 107.3 53.0 -65.6 -30.7 34.8 13.3 88.2 74 79 A I H < S+ 0 0 22 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.907 114.5 39.2 -68.7 -42.6 33.7 13.6 84.5 75 80 A I H < S+ 0 0 103 -4,-1.5 2,-0.5 1,-0.2 -2,-0.2 0.779 117.9 48.0 -79.0 -30.5 32.2 10.1 84.2 76 81 A N < - 0 0 84 -4,-2.0 2,-0.5 -5,-0.2 3,-0.4 -0.955 56.2-159.6-126.9 122.7 30.6 9.9 87.7 77 82 A D S S+ 0 0 108 -2,-0.5 3,-0.1 1,-0.2 -4,-0.1 -0.294 94.7 62.3 -90.5 46.2 28.4 12.4 89.5 78 83 A Q S S+ 0 0 84 -2,-0.5 2,-0.4 1,-0.2 -1,-0.2 0.383 91.7 72.5-127.0 -36.6 29.3 10.8 92.8 79 84 A E S S- 0 0 56 -3,-0.4 2,-0.3 -7,-0.3 -1,-0.2 -0.686 71.2-165.3 -81.1 130.7 33.0 11.6 92.6 80 85 A K - 0 0 57 -2,-0.4 -7,-0.1 -3,-0.1 -6,-0.1 -0.804 29.5-119.3-119.1 159.1 33.8 15.3 93.1 81 86 A L > - 0 0 56 -2,-0.3 3,-1.9 -8,-0.1 57,-0.2 0.757 31.6-153.2 -71.1 -26.4 36.9 17.3 92.4 82 87 A M T 3 S- 0 0 121 1,-0.3 56,-0.4 55,-0.1 3,-0.1 0.916 73.2 -47.1 52.6 50.9 37.5 18.3 96.0 83 88 A G T 3 S+ 0 0 50 1,-0.2 -1,-0.3 54,-0.1 54,-0.1 0.360 96.2 154.6 76.3 -7.5 39.3 21.5 95.1 84 89 A F < - 0 0 3 -3,-1.9 2,-0.5 52,-0.1 -1,-0.2 -0.285 28.4-159.1 -56.3 135.6 41.4 19.8 92.6 85 90 A R >> - 0 0 76 50,-1.9 3,-1.4 1,-0.1 4,-0.8 -0.917 10.0-163.8-124.5 104.9 42.6 22.2 89.9 86 91 A H H >> S+ 0 0 5 -2,-0.5 4,-2.3 1,-0.3 3,-0.5 0.804 83.0 69.0 -55.9 -33.3 43.7 20.6 86.6 87 92 A E H 3> S+ 0 0 7 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.767 92.5 57.8 -64.4 -26.2 45.6 23.7 85.4 88 93 A L H <> S+ 0 0 7 -3,-1.4 4,-1.4 2,-0.2 -1,-0.2 0.896 109.8 44.7 -69.1 -39.5 48.3 23.4 88.0 89 94 A V H - 0 0 55 -6,-0.3 4,-2.4 1,-0.1 3,-0.4 -0.873 47.6-163.0-133.6 98.5 64.5 29.1 76.9 105 110 A K H > S+ 0 0 148 -2,-0.4 4,-2.3 1,-0.2 5,-0.2 0.828 91.6 51.9 -51.1 -38.8 63.6 29.0 80.7 106 111 A N H > S+ 0 0 109 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.926 110.3 47.7 -66.8 -42.3 61.8 32.4 80.5 107 112 A L H > S+ 0 0 1 -3,-0.4 4,-2.6 2,-0.2 5,-0.2 0.945 113.7 47.6 -61.5 -47.9 59.6 31.3 77.6 108 113 A A H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.906 113.0 49.5 -60.8 -42.6 58.7 28.0 79.3 109 114 A F H X S+ 0 0 49 -4,-2.3 4,-2.7 -5,-0.3 5,-0.2 0.964 112.7 45.9 -59.5 -51.1 58.0 29.8 82.5 110 115 A I H X S+ 0 0 4 -4,-2.9 4,-1.6 1,-0.2 -2,-0.2 0.860 114.4 48.3 -65.8 -34.3 55.7 32.3 80.8 111 116 A G H X S+ 0 0 0 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.943 112.8 47.7 -67.4 -46.2 53.9 29.6 78.9 112 117 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.875 111.0 51.4 -63.3 -39.4 53.4 27.5 82.0 113 118 A L H X S+ 0 0 3 -4,-2.7 4,-1.2 2,-0.2 -1,-0.2 0.868 107.8 52.3 -64.1 -38.7 52.1 30.5 83.9 114 119 A T H < S+ 0 0 0 -4,-1.6 3,-0.3 -5,-0.2 -2,-0.2 0.933 112.6 45.6 -62.1 -44.9 49.7 31.3 81.2 115 120 A V H >< S+ 0 0 0 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.858 109.7 54.0 -64.4 -38.2 48.5 27.7 81.4 116 121 A M H 3< S+ 0 0 14 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.734 118.3 37.6 -68.5 -20.8 48.4 27.8 85.2 117 122 A L T >< S+ 0 0 42 -4,-1.2 3,-0.5 -3,-0.3 -1,-0.3 0.163 78.0 117.0-116.6 17.6 46.2 30.9 84.9 118 123 A H T < S+ 0 0 26 -3,-1.2 -1,-0.1 1,-0.2 -2,-0.1 0.566 76.2 54.2 -72.3 -2.6 44.1 29.9 81.8 119 124 A H T 3 S+ 0 0 98 -3,-0.2 -1,-0.2 -4,-0.1 -2,-0.1 0.802 82.7 93.5 -97.8 -28.9 40.9 29.9 83.9 120 125 A E S < S- 0 0 34 -3,-0.5 4,-0.2 1,-0.1 3,-0.1 -0.306 90.3 -98.5 -56.3 139.8 41.1 33.5 85.4 121 126 A P - 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.240 61.1 -65.3 -61.4 156.7 39.1 36.0 83.2 122 127 A I S S+ 0 0 83 1,-0.2 70,-0.1 -3,-0.1 71,-0.1 -0.091 123.8 42.4 -58.4 142.2 41.2 38.0 80.7 123 128 A I 0 0 59 65,-0.3 -1,-0.2 1,-0.2 66,-0.1 0.744 360.0 360.0 86.6 40.3 43.7 40.5 82.3 124 129 A M 0 0 86 64,-0.3 68,-0.2 -4,-0.2 -1,-0.2 -0.321 360.0 360.0-136.0 360.0 44.7 37.9 84.8 125 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 126 139 A E 0 0 189 0, 0.0 49,-0.0 0, 0.0 53,-0.0 0.000 360.0 360.0 360.0 -73.6 46.1 34.2 95.9 127 140 A L + 0 0 50 48,-0.1 52,-0.2 4,-0.1 51,-0.1 -0.188 360.0 147.2-107.4 38.3 49.2 32.3 95.1 128 141 A T > - 0 0 58 1,-0.1 4,-2.1 51,-0.0 5,-0.1 -0.409 58.9-121.8 -74.1 151.0 50.3 30.9 98.5 129 142 A A H > S+ 0 0 42 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.867 115.3 60.0 -51.3 -38.6 52.0 27.5 98.9 130 143 A E H > S+ 0 0 134 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.949 103.3 48.0 -57.9 -50.8 49.1 26.6 101.1 131 144 A V H > S+ 0 0 38 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.888 108.1 55.5 -58.4 -42.8 46.6 27.1 98.2 132 145 A V H X S+ 0 0 6 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.960 108.3 48.8 -52.3 -49.2 48.8 25.0 96.0 133 146 A L H X S+ 0 0 90 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.853 111.1 50.8 -60.5 -37.1 48.5 22.3 98.6 134 147 A D H < S+ 0 0 90 -4,-2.2 3,-0.4 1,-0.2 4,-0.4 0.920 111.6 46.6 -61.0 -43.7 44.8 22.7 98.7 135 148 A K H < S+ 0 0 64 -4,-2.7 -50,-1.9 1,-0.2 -2,-0.2 0.612 119.9 38.2 -83.8 -9.4 44.5 22.5 94.9 136 149 A L H >< S+ 0 0 1 -4,-1.2 3,-2.4 -5,-0.2 -1,-0.2 0.413 83.6 104.9-115.3 -2.7 46.7 19.4 94.6 137 150 A K T 3< S+ 0 0 132 -4,-0.8 -2,-0.1 -3,-0.4 -3,-0.1 0.893 87.5 39.4 -45.9 -51.9 45.5 17.6 97.7 138 151 A K T 3 S+ 0 0 86 -4,-0.4 2,-0.3 -56,-0.4 -1,-0.3 0.286 82.3 128.8 -88.5 11.8 43.4 15.1 95.7 139 152 A F < + 0 0 9 -3,-2.4 3,-0.1 1,-0.1 25,-0.1 -0.533 26.4 171.0 -67.6 126.6 45.9 14.6 92.8 140 153 A D - 0 0 63 1,-0.4 -1,-0.1 -2,-0.3 -3,-0.0 -0.189 49.8 -80.8-133.8 41.2 46.5 10.9 92.4 141 154 A G - 0 0 25 -73,-0.1 -73,-3.0 -74,-0.1 -1,-0.4 0.108 53.6 -64.6 89.3 163.7 48.5 10.6 89.2 142 155 A M B -B 67 0B 23 -75,-0.3 -75,-0.3 1,-0.2 -78,-0.1 -0.388 61.7 -86.9 -79.1 163.1 47.8 10.6 85.5 143 156 A I > - 0 0 28 -77,-2.5 3,-1.1 -2,-0.1 4,-0.2 -0.137 41.5-105.9 -61.6 166.7 45.8 8.0 83.7 144 157 A E T 3 S+ 0 0 187 1,-0.2 3,-0.5 2,-0.1 4,-0.2 0.897 119.0 54.7 -64.2 -42.7 47.6 4.8 82.5 145 158 A D T >> S+ 0 0 65 1,-0.2 4,-2.6 2,-0.1 3,-0.5 0.495 79.0 114.2 -67.2 -1.7 47.5 5.8 78.8 146 159 A F H <> S+ 0 0 13 -3,-1.1 4,-2.6 1,-0.3 5,-0.2 0.787 70.4 45.9 -48.2 -57.3 49.2 9.1 79.7 147 160 A E H 3> S+ 0 0 54 -3,-0.5 4,-2.1 1,-0.2 -1,-0.3 0.915 116.6 47.3 -51.5 -48.9 52.6 8.8 78.0 148 161 A D H <> S+ 0 0 70 -3,-0.5 4,-2.8 -4,-0.2 -1,-0.2 0.930 109.3 54.7 -59.5 -46.1 50.9 7.6 74.8 149 162 A L H X S+ 0 0 1 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.909 108.0 48.9 -52.4 -46.7 48.4 10.4 75.0 150 163 A I H X>S+ 0 0 0 -4,-2.6 4,-3.5 2,-0.2 5,-0.8 0.899 109.3 52.9 -62.6 -40.9 51.2 13.0 75.2 151 164 A K H X5S+ 0 0 100 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.945 109.2 48.6 -58.4 -50.0 52.8 11.3 72.2 152 165 A K H <5S+ 0 0 111 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.871 119.2 41.7 -54.4 -39.3 49.5 11.6 70.2 153 166 A L H <5S+ 0 0 9 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.909 136.0 6.8 -77.5 -49.6 49.3 15.3 71.3 154 167 A I H <5S- 0 0 30 -4,-3.5 -3,-0.2 2,-0.2 -2,-0.2 0.478 97.1-112.8-124.2 -7.9 52.9 16.6 71.0 155 168 A G S < 0 0 154 0, 0.0 4,-1.7 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 154.1 55.0 12.3 91.0 164 181 A K H > + 0 0 68 1,-0.3 4,-2.2 2,-0.2 5,-0.1 0.817 360.0 46.9 -47.0 -49.5 52.6 14.4 93.2 165 182 A D H > S+ 0 0 95 1,-0.2 4,-2.9 2,-0.2 -1,-0.3 0.864 108.3 57.3 -71.6 -31.7 55.1 16.1 95.4 166 183 A D H > S+ 0 0 71 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.892 108.3 46.7 -60.1 -39.0 57.3 17.0 92.4 167 184 A I H X S+ 0 0 2 -4,-1.7 4,-2.9 2,-0.2 -2,-0.2 0.908 111.6 51.5 -70.9 -41.0 54.3 18.8 90.9 168 185 A I H X S+ 0 0 24 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.940 110.4 48.6 -55.6 -50.5 53.6 20.5 94.2 169 186 A R H X S+ 0 0 151 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.925 113.1 47.9 -59.5 -47.2 57.3 21.7 94.4 170 187 A F H X S+ 0 0 20 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.947 113.3 46.3 -58.3 -51.3 57.1 23.0 90.9 171 188 A V H X S+ 0 0 1 -4,-2.9 4,-3.3 2,-0.2 5,-0.2 0.913 112.2 49.6 -63.0 -43.6 53.9 24.9 91.4 172 189 A I H X S+ 0 0 50 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.965 111.6 49.9 -55.0 -51.3 54.9 26.4 94.7 173 190 A E H X S+ 0 0 98 -4,-2.4 4,-1.6 -5,-0.3 -1,-0.2 0.826 114.5 46.5 -57.4 -32.7 58.2 27.5 93.0 174 191 A M H X S+ 0 0 5 -4,-1.9 4,-1.1 -5,-0.2 -2,-0.2 0.948 109.0 51.3 -72.9 -51.2 56.1 29.0 90.2 175 192 A S H X S+ 0 0 5 -4,-3.3 4,-1.6 1,-0.2 -2,-0.2 0.803 112.6 48.7 -58.7 -34.2 53.5 30.8 92.3 176 193 A V H >X S+ 0 0 42 -4,-2.2 4,-1.9 -5,-0.2 3,-0.6 0.982 108.5 48.4 -68.5 -60.4 56.3 32.5 94.3 177 194 A R H 3X S+ 0 0 156 -4,-1.6 4,-0.6 1,-0.3 -1,-0.2 0.647 116.0 49.3 -60.5 -11.4 58.4 33.7 91.4 178 195 A A H 3< S+ 0 0 19 -4,-1.1 -1,-0.3 2,-0.2 -2,-0.2 0.775 106.0 52.7 -96.8 -34.2 55.1 35.0 90.0 179 196 A R H << S+ 0 0 105 -4,-1.6 -2,-0.2 -3,-0.6 -3,-0.1 0.811 109.4 55.0 -59.9 -32.3 53.9 36.8 93.2 180 197 A H H < S+ 0 0 134 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.796 76.0 105.3 -85.4 -33.9 57.2 38.6 93.3 181 198 A T < - 0 0 34 -4,-0.6 3,-0.3 1,-0.2 -3,-0.0 -0.150 57.8-150.1 -47.1 136.4 57.7 40.3 90.0 182 199 A P S S+ 0 0 130 0, 0.0 3,-0.5 0, 0.0 -1,-0.2 0.752 87.2 87.7 -68.4 -26.9 57.2 44.1 90.0 183 200 A N > + 0 0 44 1,-0.2 3,-4.7 2,-0.1 4,-0.3 0.727 49.3 126.8 -49.3 -39.4 56.0 43.5 86.4 184 201 A S T 3> S+ 0 0 64 -3,-0.3 4,-3.3 1,-0.3 5,-0.3 0.279 71.0 46.9 29.7 -84.1 52.4 42.8 87.4 185 202 A E T 34 S+ 0 0 84 -3,-0.5 4,-0.4 2,-0.2 -1,-0.3 0.791 125.1 35.5 -54.1 -31.0 50.7 45.3 85.1 186 203 A K T X> S+ 0 0 42 -3,-4.7 4,-3.1 2,-0.2 3,-0.7 0.893 114.2 53.5 -89.8 -52.0 52.9 44.0 82.3 187 204 A L H 3> S+ 0 0 26 -4,-0.3 4,-2.5 1,-0.3 5,-0.4 0.871 110.4 51.1 -48.1 -39.5 53.0 40.3 83.3 188 205 A R H 3X S+ 0 0 109 -4,-3.3 4,-1.3 -5,-0.2 -65,-0.3 0.819 111.4 47.8 -67.2 -32.4 49.2 40.6 83.4 189 206 A F H <> S+ 0 0 101 -3,-0.7 4,-2.0 -4,-0.4 -2,-0.2 0.854 114.8 44.2 -77.6 -36.1 49.3 42.0 79.9 190 207 A I H X S+ 0 0 0 -4,-3.1 4,-2.6 2,-0.2 5,-0.2 0.973 120.8 38.5 -75.2 -54.4 51.7 39.4 78.5 191 208 A V H X S+ 0 0 3 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.914 117.4 54.4 -52.0 -45.7 49.9 36.4 80.1 192 209 A G H X S+ 0 0 5 -4,-1.3 4,-1.3 -5,-0.4 -2,-0.2 0.880 108.3 49.0 -57.1 -39.0 46.8 38.4 79.2 193 210 A T H < S+ 0 0 18 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.900 112.4 45.0 -68.4 -44.3 48.0 38.5 75.6 194 211 A L H X S+ 0 0 0 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.855 108.3 62.3 -69.5 -32.0 48.8 34.8 75.3 195 212 A L H >X S+ 0 0 3 -4,-2.5 4,-1.2 -5,-0.2 3,-0.7 0.898 88.8 66.8 -58.5 -47.7 45.5 34.0 77.0 196 213 A L H 3< S+ 0 0 86 -4,-1.3 3,-0.3 1,-0.3 -1,-0.2 0.874 99.3 47.8 -47.3 -53.6 43.1 35.5 74.4 197 214 A P H 34 S+ 0 0 9 0, 0.0 -1,-0.3 0, 0.0 -2,-0.2 0.862 101.7 66.8 -61.9 -33.6 43.8 33.1 71.5 198 215 A L H << 0 0 12 -4,-0.8 -2,-0.2 -3,-0.7 -3,-0.1 0.932 360.0 360.0 -49.3 -55.1 43.4 30.1 73.9 199 216 A V < 0 0 129 -4,-1.2 -3,-0.1 -3,-0.3 -4,-0.0 0.891 360.0 360.0 -80.6 360.0 39.7 30.9 74.3