==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 03-JUN-12 4AWF . COMPND 2 MOLECULE: POLYMERASE PA; . SOURCE 2 ORGANISM_SCIENTIFIC: INFLUENZA A VIRUS; . AUTHOR E.KOWALINSKI,C.ZUBIETA,A.WOLKERSTORFER,O.H.SZOLAR,R.W.RUIGRO . 752 16 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38419.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 513 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 27 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 324 43.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.6 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 4 0 0 2 4 2 0 4 0 4 0 0 4 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 4 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 . 4 4 12 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 . 0 4 0 4 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 -3 A S 0 0 100 0, 0.0 561,-0.0 0, 0.0 565,-0.0 0.000 360.0 360.0 360.0 -28.5 -24.6 2.7 -18.4 2 -2 A G > + 0 0 21 33,-0.1 4,-2.3 34,-0.1 3,-0.2 0.193 360.0 119.0 106.9 -13.0 -24.1 3.8 -14.8 3 -1 A M H > S+ 0 0 18 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.846 71.1 56.5 -45.5 -42.4 -27.1 6.2 -14.9 4 0 A A H > S+ 0 0 6 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.913 110.1 40.7 -67.0 -46.1 -28.8 4.2 -12.1 5 1 A M H > S+ 0 0 9 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.909 112.8 55.9 -67.4 -38.6 -26.0 4.4 -9.6 6 2 A E H X S+ 0 0 18 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.912 110.2 44.9 -62.7 -41.2 -25.4 8.1 -10.4 7 3 A D H X S+ 0 0 68 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.865 110.0 54.2 -70.9 -39.6 -29.1 9.0 -9.7 8 4 A F H X S+ 0 0 9 -4,-1.9 4,-2.0 -5,-0.2 3,-0.3 0.927 107.8 51.5 -55.4 -46.3 -29.2 7.0 -6.6 9 5 A V H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.911 106.3 54.2 -60.9 -41.6 -26.1 9.0 -5.3 10 6 A R H < S+ 0 0 83 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.828 115.3 38.0 -66.9 -29.5 -27.7 12.3 -6.1 11 7 A Q H < S+ 0 0 124 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.724 112.5 58.2 -92.3 -20.3 -30.8 11.6 -4.0 12 8 A C H < S+ 0 0 24 -4,-2.0 2,-0.3 -5,-0.2 -2,-0.2 0.907 105.8 47.9 -72.3 -41.3 -29.0 9.7 -1.2 13 9 A F S < S- 0 0 10 -4,-1.8 31,-0.0 -5,-0.2 30,-0.0 -0.727 88.6-104.2-110.4 153.4 -26.7 12.5 -0.2 14 10 A N > - 0 0 61 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.241 38.7-104.4 -70.8 158.5 -27.2 16.2 0.6 15 11 A P H > S+ 0 0 110 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.725 117.9 55.1 -63.4 -29.0 -26.1 18.8 -2.0 16 12 A M H > S+ 0 0 54 2,-0.2 4,-2.8 3,-0.1 5,-0.2 0.967 110.7 45.6 -61.9 -56.6 -22.9 19.9 -0.1 17 13 A I H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.942 114.6 49.0 -51.0 -50.0 -21.6 16.3 -0.0 18 14 A V H X S+ 0 0 15 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.920 111.1 48.6 -61.3 -45.1 -22.5 15.8 -3.7 19 15 A E H X S+ 0 0 110 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.935 111.9 49.8 -61.8 -45.5 -20.8 19.1 -4.8 20 16 A L H X S+ 0 0 34 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.919 111.7 48.2 -57.4 -47.5 -17.6 18.2 -2.8 21 17 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.910 113.4 46.7 -62.5 -47.2 -17.5 14.7 -4.4 22 18 A E H X S+ 0 0 66 -4,-2.7 4,-2.8 -5,-0.2 5,-0.2 0.915 112.3 51.8 -55.9 -46.3 -18.0 16.1 -7.9 23 19 A K H X S+ 0 0 124 -4,-2.8 4,-2.3 -5,-0.2 -2,-0.2 0.943 110.4 47.3 -55.8 -51.9 -15.3 18.7 -7.1 24 20 A A H X S+ 0 0 43 -4,-2.8 4,-1.2 1,-0.2 -1,-0.2 0.908 113.5 49.2 -56.7 -44.5 -12.8 16.0 -5.9 25 21 A M H <>S+ 0 0 0 -4,-2.4 5,-3.3 1,-0.2 3,-0.4 0.924 110.5 47.9 -66.3 -44.7 -13.5 13.9 -9.0 26 22 A K H ><5S+ 0 0 180 -4,-2.8 3,-1.4 1,-0.2 -1,-0.2 0.895 105.8 60.2 -61.6 -40.2 -13.1 16.8 -11.6 27 23 A E H 3<5S+ 0 0 115 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.856 110.7 40.0 -55.5 -38.4 -9.9 17.8 -9.9 28 24 A Y T 3<5S- 0 0 110 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.162 123.3 -96.0-103.0 21.6 -8.3 14.4 -10.6 29 25 A G T < 5S+ 0 0 74 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.719 79.7 138.3 80.1 22.5 -9.7 13.8 -14.2 30 26 A E < - 0 0 44 -5,-3.3 -1,-0.2 -6,-0.2 -2,-0.1 -0.888 45.2-146.7-111.9 127.2 -12.6 11.7 -13.0 31 27 A D >> - 0 0 67 -2,-0.5 4,-2.4 1,-0.1 3,-1.6 -0.812 5.2-151.3 -90.2 116.7 -16.1 12.0 -14.4 32 28 A P T 34 S+ 0 0 17 0, 0.0 7,-0.2 0, 0.0 -1,-0.1 0.790 96.5 58.1 -55.9 -28.1 -18.9 11.3 -11.8 33 29 A K T 34 S+ 0 0 109 1,-0.1 3,-0.2 2,-0.1 -27,-0.1 0.674 114.9 34.3 -73.3 -20.7 -21.2 10.1 -14.6 34 30 A I T <4 S+ 0 0 118 -3,-1.6 2,-1.3 1,-0.2 3,-0.2 0.833 119.1 44.5-105.8 -49.3 -18.8 7.4 -15.7 35 31 A E S X S+ 0 0 76 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 -0.578 71.9 159.5 -97.6 69.1 -17.1 6.2 -12.6 36 32 A T H > + 0 0 12 -2,-1.3 4,-1.8 -3,-0.2 -1,-0.2 0.771 65.0 54.3 -74.0 -26.2 -20.4 6.0 -10.7 37 33 A N H > S+ 0 0 36 2,-0.2 4,-2.8 -3,-0.2 -1,-0.2 0.948 109.0 48.7 -69.1 -47.5 -19.2 3.6 -7.9 38 34 A K H > S+ 0 0 64 2,-0.2 4,-3.4 1,-0.2 5,-0.3 0.934 107.5 57.4 -48.3 -48.5 -16.3 5.8 -7.0 39 35 A F H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.932 109.7 44.3 -51.2 -46.7 -18.9 8.6 -7.0 40 36 A A H X S+ 0 0 3 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.881 113.5 49.6 -69.6 -38.0 -20.8 6.7 -4.4 41 37 A A H X S+ 0 0 29 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.901 109.9 51.1 -69.4 -39.6 -17.8 5.8 -2.3 42 38 A I H X S+ 0 0 43 -4,-3.4 4,-2.2 -5,-0.2 -2,-0.2 0.969 112.3 46.2 -62.7 -47.3 -16.5 9.4 -2.3 43 39 A C H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.3 -2,-0.2 0.937 112.0 51.0 -57.8 -50.1 -19.8 10.7 -1.0 44 40 A T H X S+ 0 0 3 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.873 108.8 50.6 -56.9 -42.5 -20.2 8.0 1.6 45 41 A H H X S+ 0 0 35 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.925 110.9 49.7 -65.4 -38.6 -16.7 8.7 3.0 46 42 A L H X S+ 0 0 5 -4,-2.2 4,-2.6 -5,-0.2 5,-0.2 0.955 109.4 51.1 -61.7 -48.2 -17.5 12.5 3.3 47 43 A E H X S+ 0 0 24 -4,-2.5 4,-3.1 1,-0.2 5,-0.2 0.906 110.6 48.2 -61.7 -39.0 -20.8 11.9 5.1 48 44 A V H X S+ 0 0 2 -4,-2.0 4,-2.9 1,-0.2 -1,-0.2 0.919 110.3 51.6 -66.5 -44.6 -19.1 9.7 7.6 49 45 A C H X S+ 0 0 1 -4,-2.2 4,-0.9 2,-0.2 -1,-0.2 0.866 115.3 42.9 -56.2 -40.1 -16.3 12.2 8.2 50 46 A F H X S+ 0 0 11 -4,-2.6 4,-2.3 2,-0.2 3,-0.3 0.934 113.6 50.2 -73.9 -44.4 -18.9 14.9 8.8 51 47 A M H < S+ 0 0 22 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.920 108.4 54.1 -55.7 -45.2 -21.2 12.7 10.9 52 48 A Y H < S+ 0 0 0 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.870 114.2 41.4 -59.1 -35.0 -18.2 11.8 13.1 53 49 A S H >< S+ 0 0 6 -4,-0.9 3,-1.4 -3,-0.3 21,-0.3 0.829 90.3 111.3 -85.3 -30.6 -17.5 15.5 13.7 54 50 A D T 3< S+ 0 0 57 -4,-2.3 3,-0.1 1,-0.2 10,-0.1 -0.074 84.3 2.0 -47.2 135.4 -21.1 16.7 14.2 55 51 A F T 3 S+ 0 0 66 1,-0.2 8,-2.3 8,-0.1 2,-0.5 0.399 92.9 126.6 79.8 0.5 -22.2 17.9 17.6 56 52 A H E < +A 62 0A 4 -3,-1.4 17,-2.9 6,-0.2 18,-0.5 -0.826 25.5 153.1-108.3 127.4 -18.9 17.5 19.4 57 53 A F E AB 61 72A 23 4,-2.8 4,-2.2 -2,-0.5 15,-0.2 -0.903 360.0 360.0-142.4 161.5 -17.3 20.3 21.4 58 54 A I 0 0 72 13,-2.5 13,-1.8 2,-0.3 -2,-0.0 -0.962 360.0 360.0-117.1 360.0 -15.0 20.9 24.4 59 ! 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 60 60 A S 0 0 69 0, 0.0 -2,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 105.0 -15.7 17.7 26.2 61 61 A I E -A 57 0A 85 -4,-2.2 -4,-2.8 2,-0.0 2,-0.4 -0.686 360.0-117.3-127.3 169.6 -19.5 17.8 25.5 62 62 A I E +A 56 0A 84 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.2 -0.936 30.4 176.4-112.3 132.9 -22.4 17.1 22.9 63 63 A V 0 0 38 -8,-2.3 -8,-0.1 -2,-0.4 -2,-0.0 -0.962 360.0 360.0-142.5 118.0 -24.5 19.9 21.6 64 64 A E 0 0 182 -2,-0.4 -1,-0.1 -10,-0.1 -9,-0.1 0.669 360.0 360.0-118.2 360.0 -27.3 19.8 18.9 65 ! 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 66 68 A P 0 0 130 0, 0.0 -3,-0.0 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 87.7 -23.9 25.9 19.7 67 69 A N > - 0 0 76 1,-0.1 3,-1.1 2,-0.1 -4,-0.0 -0.122 360.0-115.5 -64.5 155.2 -22.6 28.6 22.2 68 70 A A T 3 S+ 0 0 47 1,-0.3 584,-0.2 3,-0.0 -1,-0.1 0.671 106.1 53.5 -73.5 -21.4 -19.8 31.0 21.1 69 71 A L T 3 S+ 0 0 28 582,-0.1 -1,-0.3 586,-0.1 2,-0.2 0.537 84.8 108.5 -89.5 -1.6 -17.0 30.0 23.6 70 72 A L < - 0 0 44 -3,-1.1 2,-0.4 -13,-0.1 -13,-0.0 -0.468 62.3-138.8 -76.2 144.4 -17.1 26.3 22.7 71 73 A K - 0 0 91 -13,-1.8 -13,-2.5 -2,-0.2 2,-0.2 -0.876 23.8-113.7 -98.6 131.5 -14.3 24.7 20.7 72 74 A H B -B 57 0A 93 -2,-0.4 -15,-0.3 -15,-0.2 38,-0.1 -0.477 22.1-140.9 -52.5 130.1 -15.2 22.1 17.9 73 75 A R S S+ 0 0 11 -17,-2.9 37,-2.4 -20,-0.2 38,-0.4 0.888 80.2 44.9 -66.6 -36.7 -13.9 18.8 19.1 74 76 A F E -C 109 0B 3 -18,-0.5 2,-0.4 -21,-0.3 35,-0.2 -0.868 64.9-150.4-118.0 136.6 -12.7 17.8 15.7 75 77 A E E -C 108 0B 51 33,-2.2 33,-1.9 -2,-0.4 2,-0.6 -0.845 24.6-136.5 -91.4 143.3 -10.9 19.5 12.9 76 78 A I E +C 107 0B 8 -2,-0.4 31,-0.2 31,-0.2 30,-0.1 -0.921 30.8 166.9-108.0 123.0 -11.9 18.2 9.5 77 79 A I > + 0 0 2 29,-2.6 3,-0.5 -2,-0.6 30,-0.2 0.754 54.0 85.5-103.5 -39.1 -9.1 17.5 7.0 78 80 A E T 3 S+ 0 0 67 28,-1.7 3,-0.1 1,-0.2 28,-0.1 -0.297 81.4 41.4 -60.8 152.5 -10.9 15.5 4.4 79 81 A G T 3 S+ 0 0 17 1,-0.3 2,-0.3 -59,-0.1 -1,-0.2 0.674 91.8 103.0 83.8 19.4 -12.8 17.4 1.7 80 82 A R S < S- 0 0 58 -3,-0.5 -1,-0.3 1,-0.0 -3,-0.0 -0.924 79.6-102.3-128.3 148.7 -10.1 20.0 1.2 81 83 A D > - 0 0 76 -2,-0.3 4,-3.5 -3,-0.1 5,-0.2 -0.248 45.1 -96.8 -68.1 170.2 -7.6 20.1 -1.7 82 84 A R H > S+ 0 0 135 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.921 122.1 49.9 -61.3 -43.2 -4.1 18.9 -0.9 83 85 A I H > S+ 0 0 130 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.952 116.5 40.7 -59.2 -55.6 -2.6 22.3 -0.3 84 86 A M H > S+ 0 0 87 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.936 112.6 56.8 -57.5 -44.6 -5.4 23.3 2.1 85 87 A A H X S+ 0 0 2 -4,-3.5 4,-1.9 1,-0.2 -2,-0.2 0.942 113.6 39.1 -55.1 -50.3 -5.4 19.9 3.6 86 88 A W H X S+ 0 0 71 -4,-3.2 4,-2.5 2,-0.2 -1,-0.2 0.866 110.3 60.5 -68.0 -35.4 -1.7 20.2 4.5 87 89 A T H X S+ 0 0 68 -4,-3.1 4,-1.7 -5,-0.3 -2,-0.2 0.952 107.9 45.6 -55.5 -45.7 -2.1 23.8 5.4 88 90 A V H X S+ 0 0 20 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.920 110.1 51.5 -68.8 -41.8 -4.5 22.7 8.1 89 91 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.900 107.5 54.7 -59.9 -40.6 -2.4 19.8 9.4 90 92 A N H X S+ 0 0 66 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.908 106.6 52.4 -56.5 -39.5 0.6 22.2 9.8 91 93 A S H X S+ 0 0 39 -4,-1.7 4,-2.6 -5,-0.2 -1,-0.2 0.919 109.0 47.7 -63.9 -44.7 -1.6 24.5 11.9 92 94 A I H X S+ 0 0 2 -4,-1.9 4,-2.9 1,-0.2 6,-0.5 0.903 109.3 54.1 -64.9 -40.5 -2.6 21.7 14.2 93 95 A C H X S+ 0 0 18 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.936 111.0 45.7 -63.5 -42.3 1.0 20.6 14.6 94 96 A N H < S+ 0 0 94 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.937 116.1 46.2 -61.9 -48.8 2.1 24.2 15.6 95 97 A T H < S+ 0 0 28 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.921 129.8 19.9 -53.0 -51.9 -0.8 24.6 18.0 96 98 A T H < S- 0 0 47 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.713 90.9-126.0-106.9 -22.6 -0.5 21.3 19.7 97 99 A G < + 0 0 66 -4,-2.6 -4,-0.2 -5,-0.4 2,-0.1 0.574 53.6 156.0 83.7 10.2 3.1 20.0 19.1 98 100 A V - 0 0 34 -6,-0.5 -1,-0.3 -5,-0.2 -2,-0.1 -0.459 53.0 -95.7 -71.9 143.6 1.7 16.7 17.7 99 101 A E - 0 0 113 -2,-0.1 -1,-0.1 1,-0.1 -6,-0.0 -0.282 41.1-116.4 -52.3 134.4 4.0 14.8 15.3 100 102 A K - 0 0 103 -3,-0.1 2,-0.1 1,-0.1 -1,-0.1 -0.596 31.2-126.6 -79.7 132.5 3.1 15.6 11.8 101 103 A P - 0 0 16 0, 0.0 -1,-0.1 0, 0.0 -12,-0.0 -0.458 3.0-134.7 -78.7 159.7 1.9 12.5 10.0 102 104 A K S S+ 0 0 191 -2,-0.1 2,-0.3 34,-0.1 -2,-0.0 0.798 89.9 43.3 -81.3 -30.3 3.4 11.3 6.7 103 105 A F S S- 0 0 108 33,-0.0 -1,-0.0 1,-0.0 33,-0.0 -0.864 99.2 -94.8-114.8 147.3 0.0 10.7 5.0 104 106 A L - 0 0 48 -2,-0.3 2,-0.1 1,-0.0 -2,-0.1 -0.439 41.4-157.7 -62.7 128.0 -3.0 12.9 5.0 105 107 A P - 0 0 4 0, 0.0 12,-0.2 0, 0.0 3,-0.1 -0.222 18.2-126.5 -91.7-171.3 -5.6 11.9 7.7 106 108 A D S S+ 0 0 6 10,-2.8 -29,-2.6 1,-0.3 -28,-1.7 0.723 80.6 7.2-109.3 -30.8 -9.3 12.7 7.8 107 109 A L E -CD 76 116B 0 9,-1.5 9,-2.4 -31,-0.2 2,-0.4 -0.936 55.0-141.4-145.4 160.6 -9.8 14.4 11.2 108 110 A Y E -CD 75 115B 0 -33,-1.9 -33,-2.2 -2,-0.3 2,-0.7 -0.999 17.5-147.3-123.7 132.8 -7.8 15.7 14.3 109 111 A D E >> -CD 74 114B 0 5,-2.8 4,-1.6 -2,-0.4 5,-1.2 -0.872 7.8-167.7-101.3 106.0 -9.3 15.2 17.7 110 112 A Y T 45S+ 0 0 32 -37,-2.4 -1,-0.1 -2,-0.7 -36,-0.1 0.702 86.7 55.3 -67.3 -20.2 -8.4 18.1 20.1 111 113 A K T 45S+ 0 0 97 -38,-0.4 -1,-0.2 1,-0.1 -37,-0.1 0.923 122.2 25.2 -74.5 -45.7 -9.5 16.1 23.2 112 114 A E T 45S- 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360.0 360.0 0.0 0.0 0.0 333 142 B K 0 0 196 0, 0.0 2,-0.4 0, 0.0 -23,-0.2 0.000 360.0 360.0 360.0 -80.8 -69.2 18.0 19.2 334 143 B T - 0 0 25 -25,-0.1 -23,-0.2 -23,-0.1 2,-0.2 -0.602 360.0-126.2 -62.3 125.0 -65.8 19.7 18.6 335 144 B H E -k 311 0D 14 -25,-2.7 -23,-3.1 -2,-0.4 2,-0.4 -0.574 23.4-142.7 -73.6 141.8 -63.2 17.7 20.6 336 145 B I E +k 312 0D 6 -25,-0.2 12,-2.1 -2,-0.2 2,-0.4 -0.907 20.6 178.8-114.4 130.4 -61.1 19.9 22.9 337 146 B H E -kL 313 347D 0 -25,-3.1 -23,-2.6 -2,-0.4 2,-0.4 -0.973 9.2-170.8-134.4 123.4 -57.4 19.4 23.6 338 147 B I E -kL 314 346D 0 8,-2.5 8,-2.0 -2,-0.4 2,-0.4 -0.921 5.9-169.0-119.1 133.4 -55.6 21.8 26.0 339 148 B F E -kL 315 345D 0 -25,-2.8 -23,-1.8 -2,-0.4 2,-0.3 -0.952 7.8-156.1-117.6 143.4 -51.9 22.1 26.7 340 149 B S E > -k 316 0D 0 4,-2.7 3,-1.1 -2,-0.4 -23,-0.2 -0.736 28.7-117.3-109.3 164.2 -50.4 24.2 29.5 341 150 B F T 3 S+ 0 0 5 -25,-1.4 29,-0.2 -23,-0.3 -24,-0.1 0.558 109.6 69.1 -77.1 -8.2 -46.9 25.7 29.8 342 151 B T T 3 S- 0 0 71 -24,-0.3 -1,-0.2 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-4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.948 114.9 50.7 -70.8 -45.2 -45.6 19.4 22.5 363 172 B K H X S+ 0 0 47 -4,-3.0 4,-2.5 1,-0.2 -1,-0.2 0.893 113.0 47.5 -58.5 -39.6 -45.6 19.3 26.3 364 173 B T H X S+ 0 0 81 -4,-2.5 4,-2.8 -5,-0.2 -1,-0.2 0.858 107.9 54.1 -71.0 -37.6 -41.8 19.6 26.3 365 174 B R H X S+ 0 0 61 -4,-1.9 4,-2.9 -5,-0.2 -2,-0.2 0.963 112.9 44.0 -59.2 -50.0 -41.8 22.5 23.8 366 175 B L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.941 112.4 51.5 -62.2 -44.3 -44.2 24.4 26.0 367 176 B F H X S+ 0 0 78 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.951 112.6 48.2 -55.4 -46.5 -42.3 23.5 29.2 368 177 B T H X S+ 0 0 49 -4,-2.8 4,-2.6 1,-0.2 5,-0.3 0.932 105.5 54.7 -64.0 -48.0 -39.1 24.8 27.5 369 178 B I H X S+ 0 0 3 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.925 110.8 48.7 -51.1 -47.9 -40.6 28.0 26.3 370 179 B R H X S+ 0 0 45 -4,-2.2 4,-3.2 -29,-0.2 -1,-0.2 0.934 109.6 50.2 -56.3 -53.5 -41.6 28.8 29.9 371 180 B Q H X S+ 0 0 96 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.892 111.1 50.5 -50.0 -44.7 -38.1 27.9 31.3 372 181 B E H X S+ 0 0 77 -4,-2.6 4,-0.8 2,-0.2 -1,-0.2 0.848 113.6 44.1 -65.6 -36.8 -36.5 30.2 28.7 373 182 B M H ><>S+ 0 0 2 -4,-1.8 5,-2.9 -5,-0.3 6,-0.8 0.876 109.6 55.7 -75.2 -40.5 -38.9 33.1 29.6 374 183 B A H ><5S+ 0 0 47 -4,-3.2 3,-0.8 1,-0.2 -2,-0.2 0.826 105.5 54.7 -57.0 -31.3 -38.4 32.4 33.3 375 184 B S H 3<5S+ 0 0 62 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.779 110.0 44.7 -74.6 -29.3 -34.7 32.9 32.7 376 185 B R T <<5S- 0 0 19 -4,-0.8 -1,-0.2 -3,-0.5 -2,-0.2 0.253 116.0-112.7 -98.5 12.4 -35.2 36.2 31.1 377 186 B S T < 5S+ 0 0 41 -3,-0.8 -3,-0.2 -4,-0.2 4,-0.1 0.868 90.1 110.8 54.1 39.8 -37.6 37.4 33.8 378 187 B L >< + 0 0 10 -5,-2.9 4,-2.5 -8,-0.2 -4,-0.2 0.509 50.9 80.5-109.6 -13.5 -40.5 37.4 31.2 379 188 B W H > S+ 0 0 35 -6,-0.8 4,-3.5 1,-0.2 5,-0.2 0.944 89.6 50.5 -66.0 -47.6 -42.6 34.5 32.5 380 189 B D H > S+ 0 0 85 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.889 114.5 44.2 -54.9 -46.1 -44.4 36.3 35.3 381 190 B S H > S+ 0 0 71 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.924 114.9 48.3 -69.1 -44.6 -45.5 39.1 33.1 382 191 B F H < S+ 0 0 1 -4,-2.5 4,-0.3 2,-0.2 -2,-0.2 0.938 116.1 44.8 -59.4 -45.6 -46.5 36.7 30.2 383 192 B R H >< S+ 0 0 78 -4,-3.5 3,-1.6 1,-0.2 -2,-0.2 0.928 112.1 49.1 -64.9 -51.8 -48.5 34.5 32.7 384 193 B Q H 3< S+ 0 0 136 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.732 101.2 66.9 -60.6 -27.4 -50.2 37.3 34.6 385 194 B S T 3< S+ 0 0 50 -4,-1.5 2,-0.4 -5,-0.2 -1,-0.3 0.613 78.1 99.4 -68.0 -17.6 -51.3 38.9 31.3 386 195 B E S < S- 0 0 25 -3,-1.6 -70,-0.0 -4,-0.3 -3,-0.0 -0.643 86.3-106.9 -78.2 129.5 -53.6 36.0 30.5 387 196 B R 0 0 194 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.1 -0.232 360.0 360.0 -49.7 132.7 -57.3 36.7 31.2 388 197 B G 0 0 74 -4,-0.1 -2,-0.0 -70,-0.0 -65,-0.0 -0.226 360.0 360.0 98.3 360.0 -58.5 34.7 34.3 389 !* 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 0.0 390 -1 C M > 0 0 142 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -1.0 -33.7 -10.7 -14.9 391 0 C A H > + 0 0 59 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.964 360.0 34.1 -63.0 -60.1 -32.6 -8.1 -17.5 392 1 C M H > S+ 0 0 10 2,-0.2 4,-3.5 1,-0.2 5,-0.2 0.893 117.1 56.9 -64.6 -38.8 -35.8 -6.1 -17.5 393 2 C E H > S+ 0 0 17 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.926 108.3 47.1 -59.2 -43.1 -36.2 -6.8 -13.7 394 3 C D H X S+ 0 0 65 -4,-2.7 4,-2.3 2,-0.2 5,-0.3 0.914 112.5 50.3 -61.7 -43.9 -32.7 -5.3 -13.2 395 4 C F H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.977 111.9 47.8 -58.7 -47.0 -33.7 -2.3 -15.4 396 5 C V H X S+ 0 0 0 -4,-3.5 4,-2.1 1,-0.2 -2,-0.2 0.956 116.1 40.8 -62.8 -50.1 -36.9 -1.8 -13.4 397 6 C R H < S+ 0 0 34 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.830 116.5 50.1 -69.3 -27.7 -35.4 -2.0 -9.9 398 7 C Q H < S+ 0 0 39 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.889 119.8 33.7 -79.1 -31.7 -32.3 0.0 -10.9 399 8 C C H < S+ 0 0 13 -4,-2.5 2,-0.3 -5,-0.3 -2,-0.2 0.580 108.7 63.7-106.4 -12.6 -34.1 2.9 -12.5 400 9 C F S < S- 0 0 4 -4,-2.1 5,-0.1 -5,-0.2 31,-0.0 -0.888 89.2 -96.3-113.2 144.5 -37.4 3.3 -10.6 401 10 C N >> - 0 0 66 -2,-0.3 4,-2.0 1,-0.2 3,-1.0 -0.291 35.1-126.5 -41.0 129.0 -38.2 4.3 -6.9 402 11 C P H 3> S+ 0 0 36 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.758 113.2 65.8 -60.3 -22.3 -38.7 1.0 -5.1 403 12 C M H 3> S+ 0 0 45 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.914 103.7 43.8 -58.8 -43.5 -41.9 2.6 -4.0 404 13 C I H <> S+ 0 0 0 -3,-1.0 4,-2.6 1,-0.2 5,-0.2 0.931 112.5 52.7 -64.6 -43.3 -43.0 2.4 -7.8 405 14 C V H X S+ 0 0 3 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.863 108.1 49.7 -67.1 -38.4 -41.7 -1.1 -8.2 406 15 C E H X S+ 0 0 119 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.927 112.1 47.5 -66.7 -45.2 -43.7 -2.4 -5.2 407 16 C L H X S+ 0 0 36 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.917 115.0 46.2 -58.8 -46.3 -47.0 -0.8 -6.4 408 17 C A H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.923 114.1 47.9 -62.3 -48.1 -46.5 -2.2 -9.9 409 18 C E H X S+ 0 0 61 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.903 114.1 47.8 -57.5 -41.7 -45.5 -5.6 -8.5 410 19 C K H X S+ 0 0 121 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.905 110.8 49.6 -68.7 -42.5 -48.6 -5.5 -6.3 411 20 C A H X S+ 0 0 38 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.886 111.7 49.3 -63.5 -41.7 -51.0 -4.5 -9.0 412 21 C M H ><>S+ 0 0 0 -4,-2.4 5,-2.5 2,-0.2 3,-0.6 0.941 110.5 51.0 -60.6 -49.8 -49.7 -7.2 -11.3 413 22 C K H ><5S+ 0 0 146 -4,-2.4 3,-1.9 1,-0.2 -2,-0.2 0.902 104.3 56.4 -53.8 -50.7 -50.1 -9.9 -8.5 414 23 C E H 3<5S+ 0 0 102 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.819 109.9 45.8 -54.7 -35.2 -53.7 -8.9 -7.7 415 24 C Y T <<5S- 0 0 111 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.219 123.2-100.5-100.6 18.6 -54.7 -9.5 -11.3 416 25 C G T < 5S+ 0 0 65 -3,-1.9 2,-0.2 1,-0.3 -3,-0.2 0.575 78.3 132.5 86.8 10.8 -52.9 -12.8 -11.7 417 26 C E < - 0 0 42 -5,-2.5 -1,-0.3 -6,-0.2 -2,-0.1 -0.640 48.7-139.1-101.7 153.6 -49.8 -11.6 -13.6 418 27 C D >> - 0 0 74 -2,-0.2 3,-2.4 1,-0.1 4,-2.0 -0.928 5.4-147.5-118.9 110.1 -46.2 -12.4 -12.8 419 28 C P T 34 S+ 0 0 17 0, 0.0 7,-0.2 0, 0.0 8,-0.1 0.699 98.4 54.8 -46.8 -27.1 -43.7 -9.5 -13.0 420 29 C K T 34 S+ 0 0 110 1,-0.1 3,-0.3 6,-0.1 -27,-0.1 0.677 114.2 38.4 -83.7 -19.9 -40.9 -12.0 -14.1 421 30 C I T <4 S+ 0 0 127 -3,-2.4 2,-1.2 1,-0.2 3,-0.2 0.886 119.7 42.1 -95.5 -50.5 -42.9 -13.4 -17.0 422 31 C E S X 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