==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/DNA 19-DEC-11 3V6J . COMPND 2 MOLECULE: DNA POLYMERASE IV; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS SOLFATARICUS P2; . AUTHOR L.ZHAO . 686 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35425.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 507 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 118 17.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 1 0.1 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 . 45 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 232 33.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 3 0 0 2 2 4 2 4 0 1 0 0 3 0 1 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 2 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 . 4 0 1 1 4 2 2 2 2 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 4 2 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 0 A H 0 0 143 0, 0.0 116,-0.1 0, 0.0 117,-0.0 0.000 360.0 360.0 360.0 -85.7 3.1 29.0 37.7 2 1 A M - 0 0 38 111,-0.1 2,-0.5 1,-0.1 144,-0.0 0.704 360.0-168.8 116.7 68.1 2.0 25.7 39.0 3 2 A I - 0 0 4 113,-0.2 109,-2.6 142,-0.0 110,-0.6 -0.772 5.8-168.9 -94.8 121.2 4.3 24.2 41.6 4 3 A V E -AB 111 146A 0 142,-2.6 142,-1.7 -2,-0.5 2,-0.5 -0.888 2.8-164.9-103.7 133.2 4.1 20.6 42.9 5 4 A L E -AB 110 145A 0 105,-3.5 105,-3.0 -2,-0.4 2,-0.3 -0.969 9.2-166.0-118.9 121.4 6.2 19.5 46.0 6 5 A F E -AB 109 144A 0 138,-3.4 138,-1.9 -2,-0.5 2,-0.4 -0.828 4.4-163.6-111.5 146.2 6.5 15.8 46.5 7 6 A V E -AB 108 143A 0 101,-2.2 101,-2.0 -2,-0.3 2,-0.4 -0.995 7.0-179.3-135.5 127.4 7.7 14.1 49.7 8 7 A D E -AB 107 142A 6 134,-2.2 134,-1.8 -2,-0.4 99,-0.2 -0.981 28.2-125.3-129.5 121.8 8.8 10.4 49.8 9 8 A F E > - B 0 141A 1 97,-3.5 3,-0.8 -2,-0.4 132,-0.2 -0.395 31.2-110.3 -79.2 138.4 9.9 9.0 53.1 10 9 A D T 3 S- 0 0 4 130,-2.0 5,-0.3 1,-0.3 130,-0.2 -0.470 83.8 -26.0 -70.6 135.4 13.4 7.4 53.1 11 10 A Y T 3> S- 0 0 24 -2,-0.2 4,-2.8 3,-0.1 -1,-0.3 0.824 89.0-162.3 25.4 61.1 13.7 3.6 53.4 12 11 A F H <> + 0 0 9 -3,-0.8 4,-2.4 1,-0.2 5,-0.2 0.809 66.9 34.2 -39.4 -67.7 10.3 3.9 55.1 13 12 A Y H > S+ 0 0 36 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.849 121.2 48.6 -66.2 -39.2 9.5 0.8 57.2 14 13 A A H > S+ 0 0 0 2,-0.2 4,-2.2 -3,-0.2 -1,-0.2 0.901 110.2 53.8 -73.8 -36.8 13.1 0.1 58.1 15 14 A Q H X S+ 0 0 4 -4,-2.8 4,-2.9 -5,-0.3 -2,-0.2 0.902 105.6 51.9 -63.3 -42.5 13.4 3.8 59.2 16 15 A V H X S+ 0 0 2 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.939 107.8 53.4 -59.1 -42.6 10.4 3.5 61.5 17 16 A E H X S+ 0 0 10 -4,-2.0 4,-1.3 1,-0.2 -2,-0.2 0.916 109.1 48.3 -62.2 -38.0 12.0 0.5 63.0 18 17 A E H < S+ 0 0 6 -4,-2.2 7,-0.3 2,-0.2 6,-0.2 0.915 110.1 51.5 -61.5 -43.4 15.2 2.5 63.7 19 18 A V H < S+ 0 0 45 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.959 112.9 45.9 -59.7 -44.2 13.2 5.4 65.2 20 19 A L H < S+ 0 0 43 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.759 129.7 24.2 -67.2 -25.1 11.5 2.8 67.4 21 20 A N S >< S- 0 0 34 -4,-1.3 3,-2.9 -5,-0.2 4,-0.3 -0.605 70.8-173.6-140.3 75.7 14.9 1.2 68.3 22 21 A P T 3 S+ 0 0 28 0, 0.0 3,-0.4 0, 0.0 -4,-0.1 0.531 76.6 74.3 -58.9 -3.1 17.6 3.7 67.8 23 22 A S T 3 S+ 0 0 5 1,-0.2 -5,-0.1 -5,-0.1 -4,-0.1 0.668 87.2 64.4 -80.5 -13.6 20.3 1.1 68.5 24 23 A L S X S+ 0 0 3 -3,-2.9 3,-1.7 -6,-0.2 -1,-0.2 0.813 78.9 110.4 -72.0 -27.9 19.6 -0.3 65.0 25 24 A K T 3 S+ 0 0 130 -3,-0.4 -10,-0.0 -4,-0.3 0, 0.0 -0.100 77.4 21.5 -57.4 136.7 20.7 2.9 63.3 26 25 A G T 3 S+ 0 0 48 1,-0.3 -1,-0.2 3,-0.0 -2,-0.1 0.311 112.3 82.6 87.4 -8.9 24.0 2.8 61.3 27 26 A K S < S- 0 0 82 -3,-1.7 -1,-0.3 1,-0.1 24,-0.2 -0.849 94.1 -73.5-127.7 165.3 23.8 -1.1 60.9 28 27 A P + 0 0 25 0, 0.0 45,-1.9 0, 0.0 2,-0.4 -0.283 47.4 179.6 -63.6 137.4 21.9 -3.3 58.5 29 28 A V E -e 73 0B 0 43,-0.2 19,-1.8 19,-0.1 2,-0.5 -0.999 5.3-171.0-134.8 132.3 18.2 -3.6 59.0 30 29 A V E -eF 74 47B 0 43,-3.1 45,-2.6 -2,-0.4 2,-0.6 -0.967 12.3-148.8-130.4 121.6 15.9 -5.7 56.8 31 30 A V E -eF 75 46B 0 15,-3.1 14,-3.5 -2,-0.5 15,-1.6 -0.800 25.5-161.6 -97.1 122.7 12.1 -5.6 57.0 32 31 A C E -eF 76 44B 2 43,-3.2 45,-2.0 -2,-0.6 2,-0.9 -0.796 30.5-152.5-113.9 139.8 10.5 -8.9 56.1 33 32 A V E - F 0 43B 74 10,-3.3 10,-1.7 -2,-0.4 2,-0.6 -0.860 26.3-161.4 -99.4 99.9 7.3 -10.5 55.1 34 33 A F E - F 0 42B 61 -2,-0.9 8,-0.3 8,-0.2 5,-0.0 -0.749 6.9-161.8 -80.3 116.2 7.6 -14.1 56.4 35 34 A S - 0 0 36 6,-1.0 216,-0.3 -2,-0.6 7,-0.2 0.570 30.2-126.7 -81.6 -9.1 5.1 -16.3 54.6 36 35 A G S S+ 0 0 52 5,-0.6 3,-0.1 2,-0.3 6,-0.1 0.612 75.3 117.1 77.1 13.8 5.1 -19.1 57.3 37 36 A R S S- 0 0 55 1,-0.3 2,-0.3 215,-0.0 -1,-0.1 0.796 88.8 -22.2 -89.8 -27.3 5.9 -21.9 54.9 38 37 A F S > S- 0 0 121 3,-0.1 3,-2.5 0, 0.0 -1,-0.3 -0.930 99.6 -53.3-166.6 171.2 9.3 -22.8 56.4 39 38 A E T 3 S+ 0 0 132 1,-0.3 -5,-0.0 -2,-0.3 0, 0.0 -0.409 127.0 0.7 -60.0 114.6 11.8 -21.0 58.5 40 39 A D T 3 S+ 0 0 39 -2,-0.3 23,-0.5 1,-0.3 -1,-0.3 0.647 86.5 150.0 83.1 16.1 12.5 -17.8 56.6 41 40 A S < + 0 0 6 -3,-2.5 -6,-1.0 21,-0.1 -5,-0.6 -0.562 41.7 58.6 -72.9 156.6 10.2 -18.3 53.7 42 41 A G E S-F 34 0B 27 -8,-0.3 20,-2.3 -2,-0.2 21,-0.4 -0.721 77.3 -78.7 117.2-179.4 9.0 -15.0 52.4 43 42 A A E -FG 33 61B 37 -10,-1.7 -10,-3.3 18,-0.3 2,-0.5 -0.864 33.1-104.2-125.4 165.3 10.4 -11.7 50.9 44 43 A V E -F 32 0B 4 16,-2.1 15,-2.9 13,-0.3 -12,-0.3 -0.684 19.9-167.9 -87.3 125.8 12.0 -8.5 52.0 45 44 A A E - 0 0 31 -14,-3.5 2,-0.3 -2,-0.5 -13,-0.2 0.901 69.7 -31.4 -82.7 -39.5 9.6 -5.5 52.0 46 45 A T E -F 31 0B 15 -15,-1.6 -15,-3.1 11,-0.1 2,-0.3 -0.982 53.2-150.8-165.9 163.5 12.5 -3.0 52.4 47 46 A A E -F 30 0B 0 -2,-0.3 -17,-0.2 -17,-0.2 11,-0.2 -0.990 26.8-107.7-140.4 153.9 15.9 -2.5 53.9 48 47 A N >> - 0 0 0 -19,-1.8 4,-1.7 -2,-0.3 3,-0.8 -0.135 45.4 -96.4 -67.6 170.5 17.8 0.4 55.2 49 48 A Y H 3> S+ 0 0 66 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.781 121.9 60.1 -65.2 -31.4 20.8 1.8 53.2 50 49 A E H 34 S+ 0 0 66 -23,-0.2 -1,-0.2 1,-0.2 4,-0.2 0.841 109.1 44.6 -69.5 -26.9 23.5 -0.1 55.1 51 50 A A H X4>S+ 0 0 0 -3,-0.8 5,-1.8 -22,-0.2 3,-1.7 0.868 108.1 58.7 -74.2 -38.5 21.7 -3.4 54.0 52 51 A R H ><5S+ 0 0 85 -4,-1.7 3,-2.4 1,-0.3 -2,-0.2 0.832 91.4 68.1 -65.9 -29.0 21.3 -2.2 50.4 53 52 A K T 3<5S+ 0 0 176 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.1 0.744 102.5 47.8 -62.2 -19.3 25.0 -1.7 49.9 54 53 A F T < 5S- 0 0 121 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.234 128.0 -96.0-106.7 9.6 25.3 -5.5 50.1 55 54 A G T < 5S+ 0 0 40 -3,-2.4 2,-1.0 1,-0.2 -3,-0.2 0.448 80.7 136.6 98.0 -1.8 22.5 -6.2 47.7 56 55 A V < + 0 0 0 -5,-1.8 2,-0.3 -6,-0.1 -1,-0.2 -0.760 31.8 139.9 -88.9 100.3 19.8 -6.7 50.3 57 56 A K > - 0 0 122 -2,-1.0 3,-1.8 -3,-0.1 -13,-0.3 -0.906 54.2 -57.3-138.0 174.9 16.7 -4.9 49.0 58 57 A A T 3 S+ 0 0 55 -2,-0.3 -13,-0.2 1,-0.2 -12,-0.1 -0.161 112.7 23.2 -55.3 128.5 13.0 -4.9 48.5 59 58 A G T 3 S+ 0 0 60 -15,-2.9 -1,-0.2 1,-0.4 -14,-0.1 0.214 88.9 117.7 102.7 -13.5 11.6 -8.0 46.7 60 59 A I S < S- 0 0 33 -3,-1.8 -16,-2.1 -16,-0.1 -1,-0.4 -0.492 73.5 -94.3 -86.6 162.4 14.3 -10.5 47.2 61 60 A P B > -G 43 0B 65 0, 0.0 4,-2.5 0, 0.0 -18,-0.3 -0.436 24.5-127.4 -70.7 148.2 13.7 -13.7 49.1 62 61 A I H > S+ 0 0 0 -20,-2.3 4,-3.0 1,-0.2 5,-0.2 0.900 113.9 59.2 -55.4 -42.5 14.6 -13.7 52.8 63 62 A V H > S+ 0 0 74 -23,-0.5 4,-1.1 -21,-0.4 -1,-0.2 0.920 106.2 46.1 -49.7 -56.1 16.7 -16.7 52.0 64 63 A E H >> S+ 0 0 69 1,-0.2 4,-2.0 2,-0.2 3,-1.6 0.977 112.9 51.7 -46.7 -55.8 18.8 -14.7 49.5 65 64 A A H 3X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.3 -2,-0.2 0.872 109.2 48.9 -51.2 -47.0 19.1 -11.9 52.0 66 65 A K H 3< S+ 0 0 62 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.696 108.2 53.3 -76.9 -14.2 20.3 -14.1 54.7 67 66 A K H << S+ 0 0 138 -3,-1.6 -1,-0.2 -4,-1.1 -2,-0.2 0.866 116.6 38.1 -88.1 -33.2 23.0 -15.8 52.5 68 67 A I H < S+ 0 0 72 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.746 132.9 26.3 -80.5 -25.8 24.5 -12.5 51.5 69 68 A L < + 0 0 18 -4,-2.1 3,-0.2 -5,-0.3 -1,-0.2 -0.367 59.2 163.6-139.4 62.2 24.0 -10.9 55.0 70 69 A P S S+ 0 0 85 0, 0.0 2,-1.5 0, 0.0 -1,-0.1 0.883 76.7 57.2 -38.1 -53.7 23.9 -13.4 57.9 71 70 A N S S+ 0 0 146 -3,-0.1 2,-0.3 2,-0.1 -5,-0.0 -0.615 78.9 106.6 -95.4 77.8 24.5 -10.6 60.3 72 71 A A S S- 0 0 19 -2,-1.5 2,-0.6 -3,-0.2 -43,-0.2 -0.943 75.5-102.6-134.9 161.0 21.7 -8.1 59.8 73 72 A V E -e 29 0B 29 -45,-1.9 -43,-3.1 -2,-0.3 2,-0.6 -0.799 36.6-161.9 -82.4 121.5 18.7 -7.4 62.0 74 73 A Y E -e 30 0B 30 -2,-0.6 -43,-0.2 -45,-0.2 -45,-0.0 -0.938 12.6-179.3-108.2 121.5 15.7 -9.1 60.3 75 74 A L E -e 31 0B 37 -45,-2.6 -43,-3.2 -2,-0.6 2,-0.2 -0.939 27.7-116.2-125.7 139.8 12.4 -7.7 61.5 76 75 A P E -e 32 0B 65 0, 0.0 2,-0.3 0, 0.0 -43,-0.2 -0.588 38.9-106.1 -75.5 150.4 8.8 -8.7 60.6 77 76 A M - 0 0 54 -45,-2.0 2,-0.5 -2,-0.2 3,-0.1 -0.498 30.5-172.0 -78.6 133.5 6.9 -6.0 58.9 78 77 A R > + 0 0 63 -2,-0.3 4,-1.6 1,-0.1 5,-0.2 -0.859 5.2 179.8-127.0 81.2 4.1 -4.4 61.1 79 78 A K H > S+ 0 0 93 -2,-0.5 4,-2.0 1,-0.2 5,-0.1 0.843 75.6 62.3 -56.5 -38.5 2.4 -2.3 58.6 80 79 A E H >> S+ 0 0 105 1,-0.2 4,-1.7 2,-0.2 3,-1.1 0.982 104.5 48.1 -48.1 -61.4 -0.1 -1.0 61.1 81 80 A V H 3> S+ 0 0 10 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.831 111.8 48.2 -54.1 -41.3 2.7 0.6 63.1 82 81 A Y H 3X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 -1,-0.3 0.833 108.4 57.8 -69.4 -26.3 4.2 2.2 60.0 83 82 A Q H < S+ 0 0 29 -4,-1.6 3,-1.4 -3,-0.3 -2,-0.2 0.968 110.3 50.3 -55.5 -45.8 2.2 17.7 59.3 93 92 A L H >X S+ 0 0 0 -4,-2.5 3,-3.7 1,-0.3 4,-1.1 0.907 100.1 63.4 -61.4 -38.9 2.1 18.0 55.4 94 93 A R H 3< S+ 0 0 109 -4,-2.0 3,-0.5 1,-0.3 -1,-0.3 0.786 93.9 64.3 -54.2 -33.7 -1.5 19.1 55.5 95 94 A E T << S+ 0 0 147 -3,-1.4 -1,-0.3 -4,-1.0 -2,-0.2 0.462 103.1 46.2 -64.5 -10.6 -0.3 22.2 57.4 96 95 A Y T <4 S+ 0 0 28 -3,-3.7 2,-0.3 1,-0.4 -1,-0.2 0.587 126.4 13.0-111.8 -15.7 1.7 23.3 54.4 97 96 A S < - 0 0 1 -4,-1.1 -1,-0.4 -3,-0.5 15,-0.1 -0.818 47.0-156.3-162.5 130.9 -1.0 22.8 51.8 98 97 A E S S+ 0 0 126 -2,-0.3 2,-1.1 1,-0.2 -1,-0.1 0.854 91.4 72.8 -55.8 -43.4 -4.6 22.2 51.8 99 98 A K + 0 0 75 12,-0.4 12,-2.8 -3,-0.1 2,-0.4 -0.670 69.2 147.7 -90.4 97.5 -4.2 20.7 48.3 100 99 A I E -C 110 0A 15 -2,-1.1 2,-0.6 10,-0.2 10,-0.2 -0.966 36.5-156.0-137.3 133.9 -2.5 17.3 49.0 101 100 A E E -C 109 0A 8 8,-2.9 8,-2.0 -2,-0.4 2,-0.9 -0.971 11.7-152.0-116.5 112.3 -2.6 14.0 47.3 102 101 A I E +C 108 0A 59 -2,-0.6 139,-0.3 6,-0.2 6,-0.2 -0.807 17.1 179.3 -84.1 109.8 -1.7 11.1 49.5 103 102 A A E - 0 0 19 4,-1.8 2,-0.3 -2,-0.9 5,-0.2 0.665 57.1 -33.2 -84.4 -25.7 -0.3 8.6 47.1 104 103 A S E > S-C 107 0A 53 3,-1.3 3,-0.9 1,-0.0 -1,-0.2 -0.949 80.9 -64.1-175.7-175.3 0.7 5.8 49.5 105 104 A I T 3 S+ 0 0 22 -2,-0.3 3,-0.0 1,-0.2 -1,-0.0 0.783 130.5 31.2 -63.4 -27.4 1.9 5.1 52.9 106 105 A D T 3 S+ 0 0 26 1,-0.1 -97,-3.5 -97,-0.0 2,-0.3 0.402 114.2 50.6-117.4 9.6 5.3 6.8 52.2 107 106 A E E < +AC 8 104A 26 -3,-0.9 -4,-1.8 -99,-0.2 -3,-1.3 -0.996 46.4 172.9-151.6 146.0 4.6 9.6 49.7 108 107 A A E -AC 7 102A 0 -101,-2.0 -101,-2.2 -2,-0.3 2,-0.4 -0.986 22.7-135.2-153.0 145.5 2.4 12.6 48.9 109 108 A Y E -AC 6 101A 16 -8,-2.0 -8,-2.9 -2,-0.3 2,-0.4 -0.850 17.5-162.4 -94.7 130.4 2.2 15.4 46.4 110 109 A L E -AC 5 100A 0 -105,-3.0 -105,-3.5 -2,-0.4 2,-0.9 -0.969 14.7-145.4-110.5 131.0 1.4 19.1 47.6 111 110 A D E +A 4 0A 14 -12,-2.8 -12,-0.4 -2,-0.4 3,-0.2 -0.871 26.6 171.8 -87.0 108.8 0.2 21.7 45.2 112 111 A I >> + 0 0 0 -109,-2.6 3,-2.4 -2,-0.9 4,-1.2 0.216 35.3 119.5-104.9 12.1 2.0 24.6 46.7 113 112 A S T 34 S+ 0 0 14 -110,-0.6 -1,-0.1 1,-0.3 3,-0.1 0.785 80.4 43.6 -49.3 -32.8 1.2 27.2 43.9 114 113 A D T 34 S+ 0 0 124 -3,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.443 113.7 52.1 -93.0 2.9 -0.6 29.5 46.3 115 114 A K T <4 S+ 0 0 97 -3,-2.4 2,-0.3 1,-0.3 -2,-0.2 0.683 112.4 33.4-104.8 -17.5 1.9 29.2 49.1 116 115 A V < - 0 0 8 -4,-1.2 -1,-0.3 -3,-0.1 -113,-0.2 -0.956 61.4-148.0-153.6 136.9 5.1 30.0 47.3 117 116 A R S S- 0 0 188 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.625 74.6 -2.7 -96.3 -14.3 5.9 32.4 44.4 118 117 A D S > S- 0 0 62 -117,-0.0 4,-2.6 -115,-0.0 5,-0.1 -0.962 81.9 -82.8-165.6 176.7 8.8 30.7 42.7 119 118 A Y H > S+ 0 0 48 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.726 121.5 58.5 -64.2 -20.9 11.1 27.7 42.7 120 119 A R H > S+ 0 0 152 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.935 109.1 41.5 -77.6 -49.9 13.4 29.4 45.1 121 120 A E H > S+ 0 0 27 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.849 111.5 58.7 -64.9 -33.7 10.7 29.8 47.8 122 121 A A H X S+ 0 0 0 -4,-2.6 4,-3.2 2,-0.2 -2,-0.2 0.950 104.5 50.5 -57.1 -48.8 9.6 26.3 47.0 123 122 A Y H X S+ 0 0 93 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.947 109.5 50.2 -51.3 -50.1 13.0 24.9 47.8 124 123 A N H X S+ 0 0 79 -4,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.871 110.7 49.4 -63.2 -35.6 12.9 26.9 51.1 125 124 A L H X S+ 0 0 18 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.927 105.5 57.7 -64.1 -44.3 9.6 25.3 51.8 126 125 A G H X S+ 0 0 0 -4,-3.2 4,-2.6 1,-0.2 -2,-0.2 0.925 109.7 48.0 -44.1 -48.2 11.1 21.8 50.9 127 126 A L H X S+ 0 0 57 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.789 108.1 47.9 -72.9 -36.7 13.5 22.5 53.7 128 127 A E H X S+ 0 0 106 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.865 112.9 53.6 -71.0 -37.8 11.2 23.7 56.5 129 128 A I H X S+ 0 0 1 -4,-2.8 4,-2.5 2,-0.2 5,-0.3 0.975 110.5 44.7 -51.6 -56.5 9.1 20.6 55.6 130 129 A K H X S+ 0 0 23 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.888 114.4 48.9 -52.7 -50.3 12.2 18.3 56.0 131 130 A N H X S+ 0 0 103 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.861 111.6 51.5 -62.0 -34.0 13.2 20.0 59.3 132 131 A K H X S+ 0 0 57 -4,-2.3 4,-3.1 2,-0.2 5,-0.3 0.950 108.5 46.4 -71.6 -43.9 9.7 19.7 60.6 133 132 A I H X>S+ 0 0 1 -4,-2.5 4,-3.6 1,-0.2 5,-1.0 0.936 115.3 50.4 -63.3 -39.0 9.2 15.9 59.9 134 133 A L H X5S+ 0 0 79 -4,-1.9 4,-0.9 -5,-0.3 -1,-0.2 0.919 112.4 45.3 -64.7 -43.2 12.6 15.4 61.4 135 134 A E H <5S+ 0 0 133 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.929 123.9 34.2 -70.1 -40.0 11.7 17.4 64.5 136 135 A K H <5S+ 0 0 107 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.870 137.3 12.6 -86.0 -34.3 8.4 15.8 65.0 137 136 A E H <5S- 0 0 18 -4,-3.6 -3,-0.2 -5,-0.3 -2,-0.1 0.469 88.2-124.0-123.4 -3.4 8.8 12.1 63.9 138 137 A K << + 0 0 115 -5,-1.0 2,-0.4 -4,-0.9 -4,-0.2 0.794 68.1 135.9 61.3 28.3 12.6 11.8 63.6 139 138 A I - 0 0 0 -6,-0.8 2,-0.3 -9,-0.1 -1,-0.2 -0.917 47.3-145.0-111.6 127.7 12.0 10.7 60.0 140 139 A T - 0 0 30 -2,-0.4 -130,-2.0 -130,-0.2 2,-0.3 -0.731 22.3-177.9 -92.6 146.5 14.2 11.9 57.0 141 140 A V E -B 9 0A 1 -2,-0.3 2,-0.4 -132,-0.2 -132,-0.2 -0.863 23.9-125.4-136.9 168.1 12.5 12.3 53.7 142 141 A T E -B 8 0A 0 -134,-1.8 -134,-2.2 -2,-0.3 2,-0.4 -0.971 23.5-153.3-121.6 137.2 13.5 13.3 50.2 143 142 A V E -Bd 7 164A 0 20,-1.9 22,-2.6 -2,-0.4 2,-0.4 -0.894 9.7-172.2-114.5 136.5 11.7 16.2 48.4 144 143 A G E -Bd 6 165A 0 -138,-1.9 -138,-3.4 -2,-0.4 2,-0.4 -0.977 6.1-170.9-124.9 145.4 11.3 16.8 44.7 145 144 A I E +Bd 5 166A 0 20,-1.7 22,-2.5 -2,-0.4 2,-0.3 -0.996 23.1 123.0-137.7 134.9 9.8 20.0 43.2 146 145 A S E -B 4 0A 0 -142,-1.7 -142,-2.6 -2,-0.4 22,-0.1 -0.925 69.5 -71.6-170.7-166.6 8.8 20.7 39.7 147 146 A K S S+ 0 0 44 20,-0.4 2,-0.3 -2,-0.3 -142,-0.1 0.551 107.0 12.5 -85.0 -10.9 6.0 21.8 37.4 148 147 A N S > S- 0 0 2 -144,-0.2 4,-1.9 1,-0.1 5,-0.2 -0.938 84.5 -91.4-153.1 178.4 4.0 18.6 37.7 149 148 A K H > S+ 0 0 21 87,-0.4 4,-2.7 -2,-0.3 5,-0.1 0.908 117.1 48.2 -62.4 -48.3 3.6 15.3 39.6 150 149 A V H > S+ 0 0 6 2,-0.2 4,-3.3 1,-0.2 -1,-0.2 0.911 115.2 42.4 -64.4 -50.8 5.8 13.1 37.5 151 150 A F H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.859 113.9 53.1 -69.7 -30.1 8.8 15.5 37.3 152 151 A A H X S+ 0 0 0 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.904 111.6 47.5 -67.9 -36.8 8.4 16.2 40.9 153 152 A K H X S+ 0 0 35 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.963 112.5 47.2 -68.5 -50.2 8.5 12.4 41.4 154 153 A I H X S+ 0 0 4 -4,-3.3 4,-2.4 2,-0.2 -2,-0.2 0.886 107.8 57.8 -52.4 -38.1 11.6 12.0 39.2 155 154 A A H X S+ 0 0 0 -4,-2.4 4,-1.1 1,-0.3 -1,-0.2 0.939 108.6 45.1 -67.0 -40.5 13.3 14.9 41.0 156 155 A A H X S+ 0 0 0 -4,-1.7 4,-0.7 1,-0.2 3,-0.4 0.882 109.1 56.4 -70.0 -37.3 12.9 13.1 44.3 157 156 A D H >< S+ 0 0 62 -4,-2.4 3,-0.7 1,-0.2 -1,-0.2 0.919 108.5 48.5 -60.2 -37.5 14.1 9.8 42.8 158 157 A M H 3< S+ 0 0 76 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.789 114.2 44.4 -73.5 -23.1 17.2 11.6 41.7 159 158 A A H 3< S+ 0 0 25 -4,-1.1 -1,-0.2 -3,-0.4 -2,-0.2 0.311 89.0 160.0-102.4 3.5 18.0 13.1 45.1 160 159 A K << + 0 0 74 -4,-0.7 2,-0.1 -3,-0.7 4,-0.0 -0.510 36.8 45.0 -84.7 153.9 17.3 10.3 47.5 161 160 A P S S- 0 0 60 0, 0.0 3,-0.1 0, 0.0 -20,-0.1 0.585 131.5 -20.1 -92.6 167.0 18.1 9.6 50.3 162 161 A N S S+ 0 0 95 1,-0.2 -20,-0.2 -22,-0.1 2,-0.2 0.870 106.6 128.1 50.8 42.6 17.6 12.5 52.6 163 162 A G - 0 0 14 -7,-0.1 -20,-1.9 -23,-0.0 2,-0.3 -0.569 49.5-151.1-119.1-178.3 17.7 14.9 49.7 164 163 A I E +d 143 0A 31 -22,-0.2 2,-0.3 -2,-0.2 -20,-0.2 -0.899 19.6 177.7-147.4 133.4 15.8 17.8 48.1 165 164 A K E -d 144 0A 55 -22,-2.6 -20,-1.7 -2,-0.3 2,-0.4 -1.000 16.7-155.6-140.0 137.9 15.9 18.6 44.3 166 165 A V E -d 145 0A 37 -2,-0.3 2,-0.5 -22,-0.2 -20,-0.2 -0.903 0.9-166.6 -99.8 135.5 14.2 21.2 42.0 167 166 A I - 0 0 0 -22,-2.5 -20,-0.4 -2,-0.4 -12,-0.1 -0.911 22.1-170.9-118.4 94.8 13.8 20.5 38.3 168 167 A D > - 0 0 50 -2,-0.5 4,-2.5 -22,-0.1 5,-0.2 -0.110 40.8 -78.0 -76.1-175.5 12.8 24.0 36.9 169 168 A D H > S+ 0 0 63 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.820 129.4 46.9 -58.9 -39.7 11.6 24.7 33.4 170 169 A E H > S+ 0 0 121 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.933 113.0 51.9 -69.5 -39.5 14.9 24.5 31.5 171 170 A E H > S+ 0 0 35 2,-0.2 4,-3.0 1,-0.2 -2,-0.2 0.867 103.0 57.3 -65.0 -39.6 15.7 21.3 33.4 172 171 A V H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.970 108.4 48.3 -49.9 -52.1 12.4 19.7 32.4 173 172 A K H X S+ 0 0 120 -4,-1.7 4,-1.4 1,-0.3 -2,-0.2 0.883 111.5 48.8 -64.2 -39.6 13.4 20.3 28.8 174 173 A R H X S+ 0 0 120 -4,-2.0 4,-2.6 2,-0.2 -1,-0.3 0.891 112.6 49.5 -58.6 -42.8 16.9 18.8 29.3 175 174 A L H X S+ 0 0 2 -4,-3.0 4,-3.1 2,-0.3 28,-0.3 0.918 102.1 57.7 -70.4 -41.5 15.4 15.8 31.0 176 175 A I H < S+ 0 0 14 -4,-2.9 28,-1.4 1,-0.2 27,-0.3 0.932 115.7 42.8 -52.8 -37.8 12.9 15.1 28.3 177 176 A R H < S+ 0 0 153 -4,-1.4 -2,-0.3 -5,-0.3 -1,-0.2 0.897 129.1 20.2 -74.1 -42.1 16.0 15.0 26.2 178 177 A E H < S+ 0 0 104 -4,-2.6 2,-0.4 2,-0.1 -3,-0.2 0.605 90.0 108.2-112.3 -9.9 18.4 12.9 28.4 179 178 A L S < S- 0 0 16 -4,-3.1 24,-0.8 -5,-0.2 2,-0.2 -0.567 73.4-118.4 -78.0 124.2 16.4 11.0 30.9 180 179 A D B > -H 202 0C 54 -2,-0.4 3,-2.4 1,-0.2 22,-0.2 -0.389 18.7-134.6 -59.6 127.1 16.2 7.3 30.2 181 180 A I G > S+ 0 0 0 20,-2.7 3,-2.1 1,-0.3 -1,-0.2 0.798 101.4 72.5 -63.7 -29.4 12.6 6.5 29.6 182 181 A A G 3 S+ 0 0 33 19,-0.3 -1,-0.3 1,-0.3 5,-0.1 0.683 92.6 60.0 -55.3 -15.7 12.9 3.5 31.9 183 182 A D G < S+ 0 0 93 -3,-2.4 -1,-0.3 2,-0.1 -2,-0.2 0.360 77.4 107.7 -99.2 2.8 13.1 6.1 34.8 184 183 A V S X S- 0 0 2 -3,-2.1 3,-1.9 1,-0.1 -33,-0.1 -0.708 83.2-103.9 -80.4 122.1 9.7 7.7 34.1 185 184 A P T 3 S+ 0 0 28 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.203 106.6 26.9 -45.2 134.2 7.2 6.7 36.8 186 185 A G T 3 S+ 0 0 66 1,-0.2 2,-0.6 -4,-0.1 -3,-0.1 0.398 93.5 110.8 93.8 3.5 4.7 4.1 35.6 187 186 A I < - 0 0 14 -3,-1.9 -1,-0.2 -5,-0.1 2,-0.1 -0.940 50.2-178.2-111.1 114.1 7.1 2.7 33.1 188 187 A G > - 0 0 39 -2,-0.6 4,-3.0 -3,-0.1 5,-0.2 -0.325 42.4 -77.1-105.4-176.4 8.3 -0.8 34.2 189 188 A N H > S+ 0 0 141 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.817 125.5 46.4 -42.2 -49.2 10.6 -3.6 33.1 190 189 A I H > S+ 0 0 127 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.917 115.1 44.7 -72.1 -42.1 8.3 -4.9 30.4 191 190 A T H > S+ 0 0 14 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.931 112.0 51.4 -70.1 -49.7 7.5 -1.6 28.8 192 191 A A H X S+ 0 0 5 -4,-3.0 4,-3.1 2,-0.2 5,-0.2 0.939 109.9 50.3 -50.9 -47.6 11.1 -0.3 28.9 193 192 A E H X S+ 0 0 132 -4,-1.7 4,-2.1 1,-0.3 -1,-0.2 0.880 110.1 51.1 -63.8 -36.6 12.4 -3.5 27.1 194 193 A K H X S+ 0 0 85 -4,-1.7 4,-0.9 2,-0.2 -1,-0.3 0.919 112.3 47.0 -59.6 -44.4 9.7 -3.0 24.5 195 194 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.6 2,-0.2 3,-1.0 0.946 110.4 49.6 -70.5 -47.4 10.8 0.6 24.0 196 195 A K H ><5S+ 0 0 73 -4,-3.1 3,-3.6 3,-0.3 -1,-0.2 0.951 104.9 60.2 -48.6 -53.4 14.6 -0.2 23.7 197 196 A K H 3<5S+ 0 0 191 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.757 112.2 38.5 -48.4 -33.5 13.7 -3.0 21.2 198 197 A L T <<5S- 0 0 53 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.357 121.8-112.8 -94.1 -2.2 12.2 -0.2 19.0 199 198 A G T < 5 + 0 0 40 -3,-3.6 2,-0.7 -4,-0.5 -3,-0.3 0.767 67.3 144.7 72.0 28.7 15.1 2.1 20.1 200 199 A I < + 0 0 10 -5,-2.6 -1,-0.3 1,-0.2 -2,-0.1 -0.907 8.3 150.3 -96.3 115.8 13.0 4.6 22.1 201 200 A N + 0 0 61 -2,-0.7 -20,-2.7 1,-0.2 2,-0.3 0.612 55.1 44.4-118.9 -28.6 15.3 5.6 24.9 202 201 A K B >> S-H 180 0C 61 -22,-0.2 3,-1.6 -21,-0.1 4,-0.5 -0.914 82.5-114.0-127.8 149.0 14.3 9.2 25.8 203 202 A L G >4 S+ 0 0 0 -24,-0.8 3,-1.0 -28,-0.3 4,-0.3 0.819 117.9 61.5 -47.7 -33.1 11.0 10.9 26.3 204 203 A V G >4 S+ 0 0 36 -28,-1.4 3,-1.5 1,-0.2 -1,-0.3 0.808 89.5 67.8 -64.2 -34.2 11.9 12.9 23.2 205 204 A D G X4 S+ 0 0 38 -3,-1.6 3,-1.2 1,-0.3 -1,-0.2 0.736 89.1 66.8 -57.9 -23.9 12.1 9.7 21.0 206 205 A T G X< S+ 0 0 3 -3,-1.0 3,-0.7 -4,-0.5 -1,-0.3 0.689 88.9 63.8 -79.2 -20.2 8.3 9.3 21.3 207 206 A L G < S+ 0 0 82 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.563 100.8 54.8 -74.6 -11.5 7.5 12.5 19.4 208 207 A S G < S+ 0 0 99 -3,-1.2 2,-0.3 -4,-0.2 -1,-0.2 -0.237 91.4 77.7-123.0 44.8 9.1 11.0 16.2 209 208 A I S < S- 0 0 40 -3,-0.7 2,-0.2 0, 0.0 5,-0.0 -0.985 95.0 -84.6-139.4 152.6 7.3 7.7 15.7 210 209 A E >> - 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