==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 17-MAY-13 4BNW . COMPND 2 MOLECULE: 3-OXOACYL-[ACYL-CARRIER-PROTEIN] REDUCTASE FABG; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR C.D.CUKIER,R.SCHNELL,Y.LINDQVIST,G.SCHNEIDER . 977 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37615.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 763 78.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 138 14.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 0 0.0 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 . 77 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 100 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 382 39.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.1 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 0 0 2 2 0 1 8 3 4 0 0 0 0 0 0 0 1 1 0 1 4 1 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 3 13 4 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 . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 3 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 -1 A Q > 0 0 166 0, 0.0 3,-0.7 0, 0.0 29,-0.0 0.000 360.0 360.0 360.0-173.8 -11.4 -12.2 68.8 2 0 A S T 3 + 0 0 45 1,-0.2 222,-0.6 221,-0.0 223,-0.5 0.611 360.0 60.7 -74.2 -15.8 -10.4 -13.6 65.4 3 1 A M T 3 S+ 0 0 17 220,-0.1 -1,-0.2 221,-0.1 2,-0.1 0.400 82.6 130.6 -86.7 4.7 -11.5 -10.2 63.9 4 2 A S < - 0 0 42 -3,-0.7 220,-0.3 1,-0.1 27,-0.2 -0.311 38.2-179.1 -72.8 138.0 -8.9 -8.4 66.0 5 3 A L > + 0 0 2 25,-3.3 3,-2.2 22,-0.2 28,-0.3 0.084 31.1 150.7-112.2 23.0 -6.5 -6.0 64.5 6 4 A Q T 3 + 0 0 147 24,-0.5 26,-0.2 1,-0.3 3,-0.1 -0.241 67.8 20.8 -58.0 130.2 -4.7 -5.4 67.8 7 5 A G T 3 S+ 0 0 75 24,-0.6 2,-0.3 1,-0.3 -1,-0.3 0.396 100.8 114.3 91.4 -4.4 -1.0 -4.5 67.2 8 6 A K < - 0 0 52 -3,-2.2 25,-2.6 23,-0.2 2,-0.5 -0.806 57.4-143.5-100.6 145.9 -1.6 -3.4 63.6 9 7 A V E -a 33 0A 15 75,-0.5 77,-1.9 -2,-0.3 78,-1.6 -0.922 19.1-165.0-102.4 133.7 -1.3 0.2 62.3 10 8 A A E -ab 34 87A 0 23,-3.1 25,-3.3 -2,-0.5 2,-0.5 -0.919 10.7-157.0-121.6 138.6 -3.8 1.2 59.6 11 9 A L E -ab 35 88A 0 76,-2.8 78,-2.9 -2,-0.4 2,-0.5 -0.978 11.6-175.4-113.2 124.3 -3.7 4.1 57.2 12 10 A V E -ab 36 89A 0 23,-2.8 25,-2.1 -2,-0.5 3,-0.5 -0.967 14.0-147.6-122.7 113.9 -7.1 5.3 55.9 13 11 A T S S+ 0 0 2 76,-2.4 25,-0.1 -2,-0.5 78,-0.1 -0.526 79.1 20.7 -80.2 146.7 -7.0 8.0 53.3 14 12 A G S S+ 0 0 22 -2,-0.2 3,-0.5 77,-0.2 6,-0.4 0.941 77.6 151.1 69.6 41.4 -9.8 10.5 53.1 15 13 A A + 0 0 3 22,-2.2 23,-0.1 -3,-0.5 -1,-0.1 0.243 38.8 90.6 -94.6 6.4 -11.0 9.8 56.6 16 14 A S S S+ 0 0 34 21,-0.5 2,-0.3 1,-0.1 -1,-0.2 0.649 97.7 3.5 -84.7 -5.1 -12.6 13.1 57.7 17 15 A R S >> S+ 0 0 131 -3,-0.5 4,-1.7 168,-0.0 3,-0.7 -0.980 104.4 0.3-160.6 167.0 -16.1 12.2 56.5 18 16 A G H 3> S- 0 0 20 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 -0.125 117.9 -3.8 57.0-140.2 -18.4 9.6 55.0 19 17 A I H 3> S+ 0 0 13 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.900 133.9 53.3 -59.9 -43.5 -17.1 6.2 54.1 20 18 A G H <> S+ 0 0 0 -3,-0.7 4,-2.5 -6,-0.4 -5,-0.2 0.914 109.5 48.8 -62.5 -40.7 -13.5 7.0 55.0 21 19 A Q H X S+ 0 0 46 -4,-1.7 4,-2.4 -7,-0.3 -1,-0.2 0.916 111.7 49.7 -60.2 -48.1 -14.5 8.1 58.5 22 20 A A H X S+ 0 0 18 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.888 110.3 50.8 -60.2 -38.2 -16.6 5.0 59.0 23 21 A I H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.930 109.2 50.7 -61.9 -48.2 -13.7 2.8 57.8 24 22 A A H X S+ 0 0 3 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.940 112.4 46.5 -57.7 -44.5 -11.3 4.5 60.3 25 23 A L H X S+ 0 0 41 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.899 112.3 50.4 -68.9 -36.6 -13.8 4.0 63.2 26 24 A E H X S+ 0 0 10 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.936 110.2 48.4 -67.3 -44.7 -14.4 0.3 62.2 27 25 A L H <>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 -1,-0.2 0.884 112.9 50.5 -61.3 -38.3 -10.7 -0.5 62.0 28 26 A G H ><5S+ 0 0 12 -4,-2.0 3,-1.7 -5,-0.3 -2,-0.2 0.890 105.0 55.7 -62.9 -39.8 -10.3 1.2 65.4 29 27 A R H 3<5S+ 0 0 119 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.828 105.1 53.6 -60.1 -36.9 -13.2 -0.8 66.8 30 28 A L T 3<5S- 0 0 16 -4,-1.6 -25,-3.3 -5,-0.2 -24,-0.5 0.449 128.8 -98.4 -80.9 -3.9 -11.3 -3.9 65.8 31 29 A G T < 5S+ 0 0 22 -3,-1.7 -24,-0.6 1,-0.3 -3,-0.2 0.440 73.8 140.5 104.1 4.1 -8.2 -2.7 67.7 32 30 A A < - 0 0 4 -5,-2.4 2,-0.6 -26,-0.2 -1,-0.3 -0.478 56.3-120.6 -72.9 155.1 -6.0 -1.1 65.1 33 31 A V E -a 9 0A 43 -25,-2.6 -23,-3.1 -28,-0.3 2,-0.5 -0.858 40.7-149.1 -84.4 125.4 -4.1 2.1 65.6 34 32 A V E -ac 10 58A 0 23,-2.5 25,-2.0 -2,-0.6 2,-0.6 -0.874 23.2-169.0-113.4 127.9 -5.5 4.3 62.9 35 33 A I E -ac 11 59A 0 -25,-3.3 -23,-2.8 -2,-0.5 2,-0.3 -0.926 18.6-169.3-103.8 112.8 -3.9 7.1 60.9 36 34 A G E -ac 12 60A 0 23,-2.5 25,-2.2 -2,-0.6 2,-0.3 -0.816 6.6-148.0-103.5 142.4 -6.6 8.9 59.0 37 35 A T E + c 0 61A 3 -25,-2.1 -22,-2.2 -2,-0.3 -21,-0.5 -0.843 18.6 174.1-116.1 153.0 -5.8 11.5 56.3 38 36 A A E - c 0 62A 9 23,-1.9 25,-2.4 -2,-0.3 6,-0.0 -0.888 40.3-118.2-139.5 166.9 -7.3 14.7 54.9 39 37 A T S S+ 0 0 120 -2,-0.3 2,-0.3 23,-0.2 23,-0.1 0.567 96.1 50.3 -87.1 -6.3 -6.0 17.2 52.3 40 38 A S S > S- 0 0 48 21,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.883 80.7-123.0-130.7 157.0 -6.0 20.0 55.0 41 39 A A H > S+ 0 0 75 -2,-0.3 4,-2.6 2,-0.2 5,-0.2 0.891 114.7 54.7 -64.9 -36.1 -4.7 20.6 58.5 42 40 A S H > S+ 0 0 90 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.921 108.8 49.3 -64.8 -40.8 -8.1 21.4 59.8 43 41 A G H > S+ 0 0 10 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.914 110.4 50.8 -60.3 -44.3 -9.3 18.0 58.3 44 42 A A H X S+ 0 0 9 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.925 110.7 48.1 -61.2 -45.8 -6.4 16.2 60.0 45 43 A E H X S+ 0 0 123 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.910 109.3 53.8 -61.0 -42.3 -7.2 17.8 63.3 46 44 A K H X S+ 0 0 77 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.909 106.6 52.4 -57.7 -42.9 -10.9 16.9 62.9 47 45 A I H X S+ 0 0 3 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.951 107.3 51.8 -57.0 -47.7 -9.9 13.3 62.3 48 46 A A H X S+ 0 0 41 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.889 110.3 48.8 -57.5 -44.9 -7.9 13.3 65.5 49 47 A E H X S+ 0 0 98 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.897 111.4 50.1 -62.1 -38.2 -10.9 14.6 67.4 50 48 A T H < S+ 0 0 26 -4,-2.5 4,-0.4 2,-0.2 -2,-0.2 0.897 109.6 49.7 -66.9 -40.9 -13.2 12.0 65.9 51 49 A L H ><>S+ 0 0 5 -4,-2.6 5,-2.5 1,-0.2 3,-1.6 0.951 111.5 49.9 -64.9 -45.8 -10.8 9.2 66.8 52 50 A K H ><5S+ 0 0 164 -4,-2.5 3,-1.6 1,-0.3 -2,-0.2 0.918 105.9 55.8 -55.4 -45.3 -10.6 10.5 70.4 53 51 A A T 3<5S+ 0 0 83 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.541 113.3 42.5 -63.1 -14.3 -14.4 10.7 70.7 54 52 A N T < 5S- 0 0 91 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.249 113.8-111.1-118.9 11.0 -14.5 7.0 69.8 55 53 A G T < 5 + 0 0 73 -3,-1.6 2,-0.5 -4,-0.3 -3,-0.2 0.768 66.7 146.4 65.5 26.1 -11.7 5.7 71.8 56 54 A V < - 0 0 15 -5,-2.5 2,-0.2 -6,-0.2 -1,-0.2 -0.861 44.4-135.4 -97.8 126.4 -9.5 4.9 68.8 57 55 A E + 0 0 136 -2,-0.5 -23,-2.5 -25,-0.3 2,-0.3 -0.568 61.7 67.8 -74.1 140.2 -5.7 5.3 69.2 58 56 A G E -c 34 0A 21 -25,-0.2 2,-0.3 -2,-0.2 -23,-0.2 -0.999 65.9 -95.1 149.1-151.8 -4.1 7.0 66.2 59 57 A A E -c 35 0A 27 -25,-2.0 -23,-2.5 -2,-0.3 2,-0.4 -0.983 16.2-117.3-155.1 161.5 -3.7 10.4 64.5 60 58 A G E +c 36 0A 17 -2,-0.3 2,-0.3 -25,-0.2 -23,-0.2 -0.889 36.0 179.6-103.2 144.2 -4.9 12.6 61.7 61 59 A L E -c 37 0A 42 -25,-2.2 -23,-1.9 -2,-0.4 2,-0.5 -0.975 31.0-113.7-140.5 154.2 -2.4 13.7 59.0 62 60 A V E +c 38 0A 62 -2,-0.3 2,-0.4 -25,-0.2 -23,-0.2 -0.768 41.7 167.7 -87.8 125.1 -2.3 15.8 55.9 63 61 A L - 0 0 5 -25,-2.4 2,-0.6 -2,-0.5 -49,-0.1 -0.989 26.7-163.6-141.5 131.0 -1.8 13.7 52.7 64 62 A D > - 0 0 70 -2,-0.4 3,-1.9 3,-0.2 7,-0.3 -0.954 8.1-165.9-109.8 104.2 -2.1 14.6 49.1 65 63 A V T 3 S+ 0 0 16 -2,-0.6 51,-0.2 1,-0.3 50,-0.1 0.618 84.7 67.1 -75.2 -6.1 -2.2 11.2 47.3 66 64 A S T 3 S+ 0 0 47 1,-0.1 2,-0.6 49,-0.1 -1,-0.3 0.536 92.4 77.1 -80.7 -7.8 -1.6 13.0 44.0 67 65 A S <> - 0 0 31 -3,-1.9 4,-2.6 1,-0.1 5,-0.2 -0.887 61.9-159.2-115.4 120.2 1.9 14.0 45.1 68 66 A D H > S+ 0 0 112 -2,-0.6 4,-2.3 1,-0.2 5,-0.2 0.875 99.6 50.0 -53.8 -42.5 4.9 11.8 45.3 69 67 A E H > S+ 0 0 162 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.912 109.7 50.2 -66.5 -41.9 6.5 14.2 47.8 70 68 A S H > S+ 0 0 25 -6,-0.2 4,-2.5 1,-0.2 5,-0.2 0.922 111.9 48.4 -62.5 -46.4 3.5 14.2 50.1 71 69 A V H X S+ 0 0 5 -4,-2.6 4,-2.4 -7,-0.3 5,-0.2 0.944 113.4 45.3 -60.0 -46.7 3.3 10.4 50.0 72 70 A A H X S+ 0 0 59 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.940 115.2 47.4 -65.8 -42.2 7.0 9.9 50.9 73 71 A A H X S+ 0 0 51 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.908 112.8 48.9 -64.9 -42.6 7.0 12.5 53.6 74 72 A T H X S+ 0 0 12 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.905 110.2 49.6 -65.6 -45.1 3.8 11.2 55.2 75 73 A L H X S+ 0 0 8 -4,-2.4 4,-2.6 -5,-0.2 -1,-0.2 0.923 110.4 51.0 -64.5 -38.1 5.0 7.6 55.2 76 74 A E H X S+ 0 0 129 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.933 109.9 51.4 -61.9 -44.1 8.3 8.6 56.8 77 75 A H H X S+ 0 0 111 -4,-2.4 4,-2.2 1,-0.2 5,-0.3 0.919 111.9 46.0 -53.8 -50.1 6.4 10.5 59.5 78 76 A I H X>S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 5,-2.4 0.910 110.8 52.3 -63.1 -45.0 4.2 7.6 60.3 79 77 A Q H <5S+ 0 0 72 -4,-2.6 -1,-0.2 3,-0.2 -2,-0.2 0.886 113.1 45.3 -61.4 -37.5 7.2 5.2 60.4 80 78 A Q H <5S+ 0 0 153 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.898 126.2 25.6 -75.4 -37.6 9.0 7.4 62.9 81 79 A H H <5S+ 0 0 144 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.748 136.9 12.2-100.7 -27.9 6.2 8.1 65.3 82 80 A L T <5S- 0 0 63 -4,-2.9 2,-0.2 -5,-0.3 -3,-0.2 0.714 100.2-102.9-124.4 -39.7 3.6 5.3 65.0 83 81 A G < - 0 0 24 -5,-2.4 -1,-0.3 2,-0.0 -2,-0.1 -0.739 53.5 -40.4 133.4 179.9 5.0 2.3 63.1 84 82 A Q - 0 0 57 -2,-0.2 2,-0.5 -5,-0.1 -75,-0.5 -0.645 57.7-124.3 -81.7 124.3 4.8 0.7 59.6 85 83 A P + 0 0 0 0, 0.0 -75,-0.2 0, 0.0 39,-0.1 -0.631 33.3 172.5 -73.8 122.2 1.2 0.7 58.2 86 84 A L + 0 0 29 -77,-1.9 45,-2.1 -2,-0.5 2,-0.4 0.534 69.2 54.8-106.6 -8.0 0.3 -2.9 57.4 87 85 A I E +bd 10 131A 0 -78,-1.6 -76,-2.8 43,-0.2 2,-0.4 -0.993 69.4 179.0-123.1 118.5 -3.4 -2.1 56.6 88 86 A V E -bd 11 132A 0 43,-2.8 45,-2.4 -2,-0.4 2,-0.6 -0.993 11.2-167.4-130.5 122.6 -3.9 0.6 54.0 89 87 A V E -bd 12 133A 0 -78,-2.9 -76,-2.4 -2,-0.4 2,-1.0 -0.975 10.1-153.7-114.3 116.1 -7.3 1.7 52.7 90 88 A N E + d 0 134A 8 43,-2.4 45,-2.9 -2,-0.6 -78,-0.1 -0.783 42.7 135.3 -95.6 100.8 -7.3 3.9 49.6 91 89 A N + 0 0 38 -2,-1.0 -1,-0.2 43,-0.2 -77,-0.2 0.731 36.0 98.5-118.1 -30.9 -10.4 5.9 49.9 92 90 A A - 0 0 35 -3,-0.3 2,-0.3 20,-0.1 43,-0.1 -0.304 52.6-168.1 -59.8 131.9 -9.4 9.5 49.0 93 91 A G 0 0 49 19,-0.0 -28,-0.1 43,-0.0 -2,-0.0 -0.838 360.0 360.0-115.8 163.1 -10.2 10.4 45.3 94 92 A I 0 0 130 -2,-0.3 15,-0.1 11,-0.2 14,-0.0 -0.405 360.0 360.0 -75.7 360.0 -8.8 13.5 43.6 95 ! 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 96 100 A R 0 0 216 0, 0.0 47,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 153.6 -22.3 18.0 36.7 97 101 A M - 0 0 73 45,-0.3 2,-0.3 1,-0.1 48,-0.2 -0.396 360.0-128.3 -57.3 138.7 -19.9 15.2 35.6 98 102 A K > - 0 0 127 47,-0.1 3,-1.4 1,-0.1 4,-0.4 -0.755 9.5-124.6 -96.0 150.0 -19.0 15.8 32.0 99 103 A D T 3 S+ 0 0 70 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.601 110.5 44.1 -66.4 -11.9 -19.4 13.1 29.3 100 104 A D T 3 S+ 0 0 81 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.176 96.2 71.5-117.6 10.0 -15.6 13.5 28.4 101 105 A E <> + 0 0 51 -3,-1.4 4,-2.1 1,-0.1 5,-0.2 0.438 65.9 94.0-108.5 0.5 -13.9 13.7 31.9 102 106 A W H > S+ 0 0 6 -4,-0.4 4,-2.6 1,-0.2 5,-0.4 0.853 83.4 56.9 -55.8 -38.1 -14.2 10.1 33.0 103 107 A F H > S+ 0 0 9 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.979 108.4 42.3 -64.9 -53.2 -10.8 9.3 31.5 104 108 A D H > S+ 0 0 89 -4,-0.3 4,-2.6 1,-0.2 5,-0.2 0.913 115.5 51.4 -62.4 -34.1 -8.8 11.9 33.5 105 109 A V H X S+ 0 0 48 -4,-2.1 4,-2.5 2,-0.2 -11,-0.2 0.959 116.6 38.0 -64.3 -51.4 -10.8 11.1 36.7 106 110 A V H X S+ 0 0 18 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.925 117.8 51.2 -67.8 -46.4 -10.2 7.3 36.5 107 111 A N H X S+ 0 0 28 -4,-3.3 4,-2.1 -5,-0.4 -1,-0.2 0.924 112.9 44.8 -54.5 -49.2 -6.7 7.8 35.2 108 112 A T H X S+ 0 0 45 -4,-2.6 4,-2.2 -5,-0.3 -2,-0.2 0.930 112.5 51.0 -62.1 -44.1 -5.7 10.1 38.0 109 113 A N H X S+ 0 0 47 -4,-2.5 4,-2.2 -5,-0.2 -2,-0.2 0.906 111.3 47.5 -64.9 -39.9 -7.3 8.0 40.7 110 114 A L H X S+ 0 0 30 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.899 107.7 55.1 -71.9 -32.2 -5.5 4.9 39.6 111 115 A N H X S+ 0 0 41 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.922 110.1 48.8 -62.7 -36.4 -2.2 6.6 39.4 112 116 A S H X S+ 0 0 6 -4,-2.2 4,-2.4 2,-0.2 5,-0.3 0.867 108.5 51.6 -71.1 -38.1 -2.9 7.6 43.1 113 117 A L H X S+ 0 0 20 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.921 112.9 46.4 -60.8 -41.6 -3.7 4.1 44.1 114 118 A Y H X S+ 0 0 36 -4,-2.5 4,-3.0 1,-0.2 5,-0.2 0.939 111.3 51.9 -66.7 -44.0 -0.5 2.9 42.5 115 119 A R H X S+ 0 0 54 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.933 115.8 39.2 -59.5 -50.9 1.6 5.7 44.1 116 120 A L H X S+ 0 0 1 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.924 115.8 51.5 -71.5 -39.6 0.3 5.1 47.6 117 121 A S H X S+ 0 0 0 -4,-2.4 4,-1.5 -5,-0.3 -2,-0.2 0.918 109.1 49.6 -61.3 -48.4 0.4 1.3 47.2 118 122 A K H X S+ 0 0 61 -4,-3.0 4,-0.7 -5,-0.2 -1,-0.2 0.912 110.3 53.2 -59.1 -39.2 3.9 1.2 46.0 119 123 A A H < S+ 0 0 34 -4,-1.8 3,-0.4 -5,-0.2 4,-0.4 0.914 114.4 39.2 -64.1 -37.8 5.0 3.4 48.9 120 124 A V H X S+ 0 0 0 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.653 97.5 78.6 -89.6 -13.0 3.5 1.2 51.6 121 125 A L H X S+ 0 0 8 -4,-1.5 4,-2.7 1,-0.2 5,-0.2 0.830 82.7 65.9 -67.0 -25.5 4.4 -2.2 50.0 122 126 A R H X S+ 0 0 159 -4,-0.7 4,-2.3 -3,-0.4 -1,-0.2 0.962 104.8 43.4 -60.3 -48.7 8.0 -1.9 51.2 123 127 A G H > S+ 0 0 3 -4,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.881 115.1 48.3 -63.3 -38.0 6.9 -2.2 54.8 124 128 A M H X>S+ 0 0 0 -4,-1.6 5,-1.8 2,-0.2 4,-1.1 0.864 108.8 54.4 -69.5 -38.4 4.4 -4.9 54.2 125 129 A T H <5S+ 0 0 20 -4,-2.7 3,-0.4 2,-0.2 -2,-0.2 0.925 109.0 48.9 -60.7 -39.9 7.1 -6.8 52.2 126 130 A K H <5S+ 0 0 134 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.901 116.2 42.2 -64.1 -40.0 9.4 -6.6 55.2 127 131 A A H <5S- 0 0 55 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.620 101.6-136.5 -77.7 -18.3 6.6 -7.9 57.5 128 132 A R T <5S+ 0 0 139 -4,-1.1 2,-0.3 -3,-0.4 -3,-0.2 0.914 77.5 84.8 52.9 44.3 5.5 -10.5 54.9 129 133 A W < + 0 0 45 -5,-1.8 2,-0.3 -6,-0.1 44,-0.3 -0.877 49.5 140.3-162.2 144.8 1.9 -9.5 55.8 130 134 A G E - e 0 173A 0 42,-1.4 44,-2.2 -2,-0.3 2,-0.4 -0.970 32.5-144.8-176.7 163.7 -0.4 -6.8 54.6 131 135 A R E -de 87 174A 4 -45,-2.1 -43,-2.8 -2,-0.3 2,-0.5 -0.976 13.2-177.9-136.1 123.5 -3.8 -5.6 53.5 132 136 A I E -de 88 175A 0 42,-2.5 44,-2.4 -2,-0.4 2,-0.5 -0.990 9.4-177.0-119.3 124.6 -4.5 -3.1 50.8 133 137 A I E -de 89 176A 0 -45,-2.4 -43,-2.4 -2,-0.5 2,-0.5 -0.989 9.6-157.9-129.1 119.6 -8.2 -2.3 50.3 134 138 A N E -de 90 177A 0 42,-2.7 44,-2.3 -2,-0.5 2,-0.5 -0.869 7.3-147.2-101.5 133.8 -9.3 0.0 47.6 135 139 A I E - e 0 178A 17 -45,-2.9 44,-0.2 -2,-0.5 42,-0.0 -0.841 12.4-144.9-104.7 123.5 -12.7 1.8 47.8 136 140 A G - 0 0 15 42,-3.2 18,-0.1 -2,-0.5 14,-0.0 -0.228 31.2 -81.1 -73.9 175.7 -14.6 2.6 44.7 137 141 A S - 0 0 57 13,-0.2 2,-0.3 1,-0.1 -1,-0.1 -0.329 44.1-111.7 -79.6 155.7 -16.8 5.6 44.0 138 142 A V - 0 0 44 41,-0.1 3,-0.4 1,-0.1 44,-0.2 -0.659 31.0-112.3 -83.6 144.7 -20.4 6.0 45.3 139 143 A V S S+ 0 0 6 42,-2.2 44,-0.4 -2,-0.3 -1,-0.1 -0.465 78.0 81.5 -72.7 146.4 -23.3 5.9 42.9 140 144 A G + 0 0 9 1,-0.3 -1,-0.2 -2,-0.1 7,-0.1 0.073 39.8 135.5 157.9 -26.7 -25.3 9.0 42.4 141 145 A A - 0 0 40 -3,-0.4 -1,-0.3 5,-0.2 9,-0.1 -0.093 56.9-109.4 -56.2 143.6 -23.9 11.6 40.0 142 146 A M S > S+ 0 0 48 4,-0.1 4,-0.8 3,-0.1 -45,-0.3 -0.294 70.7 19.9 -77.5 153.6 -26.5 13.0 37.6 143 147 A G H > S- 0 0 26 2,-0.2 4,-1.3 1,-0.2 3,-0.4 0.100 97.5 -68.4 90.5 161.6 -26.7 12.3 33.9 144 148 A N H > S+ 0 0 70 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.827 131.8 65.0 -50.8 -36.3 -25.4 9.7 31.5 145 149 A A H > S+ 0 0 3 -48,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.894 99.5 50.7 -57.7 -39.1 -22.0 11.2 32.4 146 150 A G H X S+ 0 0 7 -4,-0.8 4,-2.3 -3,-0.4 -1,-0.2 0.895 111.8 45.8 -64.9 -42.0 -22.5 10.0 36.0 147 151 A Q H X S+ 0 0 66 -4,-1.3 4,-2.4 2,-0.2 5,-0.3 0.888 112.6 52.2 -65.5 -47.6 -23.3 6.4 34.9 148 152 A T H X S+ 0 0 5 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.928 112.4 44.4 -53.5 -47.8 -20.4 6.5 32.5 149 153 A N H X S+ 0 0 8 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.898 111.0 53.9 -70.0 -39.8 -18.0 7.6 35.2 150 154 A Y H X S+ 0 0 16 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.947 113.4 41.2 -57.8 -44.7 -19.3 5.1 37.7 151 155 A A H X S+ 0 0 14 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.867 115.4 50.8 -75.2 -37.5 -18.9 2.1 35.4 152 156 A A H X S+ 0 0 9 -4,-2.2 4,-2.5 -5,-0.3 -1,-0.2 0.928 111.7 47.7 -65.5 -44.1 -15.5 3.3 34.1 153 157 A A H X S+ 0 0 25 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.914 111.6 50.2 -63.5 -42.7 -14.1 3.8 37.6 154 158 A K H X S+ 0 0 41 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.905 110.1 50.1 -64.1 -36.5 -15.4 0.4 38.8 155 159 A A H X S+ 0 0 30 -4,-2.2 4,-2.1 2,-0.2 5,-0.2 0.921 112.3 47.1 -69.7 -39.2 -13.8 -1.3 35.8 156 160 A G H X S+ 0 0 14 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.933 112.6 51.2 -61.2 -43.0 -10.4 0.4 36.4 157 161 A L H X S+ 0 0 10 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.889 110.1 47.4 -63.3 -49.0 -10.7 -0.5 40.1 158 162 A E H X S+ 0 0 66 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.902 115.0 44.8 -63.0 -48.8 -11.3 -4.1 39.5 159 163 A G H X S+ 0 0 11 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.907 114.4 48.2 -60.8 -46.6 -8.5 -4.6 37.0 160 164 A F H X S+ 0 0 8 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.921 111.8 50.1 -59.8 -48.2 -6.0 -2.7 39.0 161 165 A T H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.934 111.6 47.8 -63.4 -38.2 -6.8 -4.6 42.2 162 166 A R H X S+ 0 0 51 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.927 112.7 48.9 -68.7 -41.6 -6.5 -8.0 40.5 163 167 A A H X S+ 0 0 1 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.920 112.8 45.7 -63.6 -48.1 -3.2 -7.1 38.9 164 168 A L H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 5,-0.2 0.909 109.2 56.6 -64.3 -40.8 -1.7 -5.8 42.2 165 169 A A H X S+ 0 0 1 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.903 108.1 47.6 -55.4 -43.8 -2.9 -8.8 44.1 166 170 A R H < S+ 0 0 24 -4,-1.9 4,-0.3 1,-0.2 -1,-0.2 0.882 110.8 52.3 -65.4 -38.0 -1.1 -11.1 41.7 167 171 A E H < S+ 0 0 38 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.853 121.6 28.1 -65.1 -39.2 2.1 -9.0 41.9 168 172 A V H ><>S+ 0 0 0 -4,-2.0 3,-1.7 1,-0.1 5,-0.9 0.431 88.3 99.8-108.5 -0.1 2.3 -9.1 45.8 169 173 A G G ><5S+ 0 0 0 -4,-1.3 3,-2.4 1,-0.3 4,-0.2 0.846 72.5 66.4 -63.4 -28.1 0.5 -12.3 46.8 170 174 A S G 3 5S+ 0 0 86 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.716 97.5 58.6 -68.9 -15.8 3.7 -14.3 47.4 171 175 A R G < 5S- 0 0 49 -3,-1.7 -1,-0.3 2,-0.2 -2,-0.2 0.266 118.5-109.5 -88.1 6.9 4.4 -11.9 50.2 172 176 A A T < 5S+ 0 0 46 -3,-2.4 -42,-1.4 1,-0.3 2,-0.5 0.828 76.9 136.6 63.7 35.7 1.1 -12.8 52.1 173 177 A I E < -e 130 0A 0 -5,-0.9 2,-0.3 -44,-0.3 -1,-0.3 -0.968 42.3-153.0-108.9 125.2 -0.2 -9.3 51.2 174 178 A T E -e 131 0A 2 -44,-2.2 -42,-2.5 -2,-0.5 2,-0.4 -0.749 6.5-163.2 -98.1 151.3 -3.8 -9.3 50.0 175 179 A V E +e 132 0A 0 -2,-0.3 56,-3.0 -44,-0.2 57,-0.3 -0.983 22.5 155.1-137.0 114.9 -5.2 -6.6 47.7 176 180 A N E -e 133 0A 0 -44,-2.4 -42,-2.7 -2,-0.4 2,-0.3 -0.863 25.5-144.2-136.4 166.0 -9.0 -6.2 47.5 177 181 A A E -ef 134 233A 0 55,-2.6 57,-2.7 -2,-0.3 2,-0.4 -0.952 4.1-148.3-132.1 156.7 -11.6 -3.6 46.5 178 182 A V E -ef 135 234A 0 -44,-2.3 -42,-3.2 -2,-0.3 55,-0.0 -0.998 10.4-158.2-124.1 127.2 -15.1 -2.6 47.7 179 183 A A E - f 0 235A 2 55,-2.5 57,-2.4 -2,-0.4 -41,-0.1 -0.863 15.2-153.1-107.9 97.5 -17.5 -1.2 45.2 180 184 A P E - f 0 236A 0 0, 0.0 57,-0.2 0, 0.0 3,-0.1 -0.344 5.6-158.1 -70.8 152.0 -20.2 0.8 46.9 181 185 A G - 0 0 1 55,-2.2 -42,-2.2 1,-0.1 2,-1.0 0.286 63.1 -25.7 -89.9-132.7 -23.6 1.4 45.5 182 186 A F S S+ 0 0 0 55,-0.3 27,-2.6 -44,-0.2 2,-0.4 -0.746 75.7 179.3 -91.4 100.6 -25.9 4.3 46.6 183 187 A I B -g 209 0B 0 -2,-1.0 2,-0.7 -44,-0.4 27,-0.2 -0.869 35.2-111.4-109.7 141.1 -24.7 5.1 50.0 184 188 A D + 0 0 28 25,-3.1 27,-0.5 -2,-0.4 2,-0.3 -0.627 61.1 141.1 -71.2 106.9 -26.0 7.9 52.4 185 189 A T S >> S- 0 0 9 -2,-0.7 4,-2.6 25,-0.1 3,-0.7 -0.861 71.2 -90.2-137.5 174.1 -23.2 10.4 52.5 186 190 A D T 34 S+ 0 0 74 -2,-0.3 4,-0.3 1,-0.2 -2,-0.1 0.750 126.8 52.6 -55.5 -31.3 -22.7 14.0 52.6 187 191 A M T 34 S+ 0 0 130 1,-0.1 -1,-0.2 2,-0.1 -3,-0.1 0.676 118.0 32.0 -82.4 -20.8 -22.6 13.9 48.8 188 192 A T T X4 S+ 0 0 6 -3,-0.7 3,-2.0 -5,-0.1 -2,-0.2 0.707 96.5 83.5-107.2 -24.0 -25.8 11.9 48.2 189 193 A R T 3< S+ 0 0 109 -4,-2.6 -3,-0.1 1,-0.3 -2,-0.1 0.786 101.6 34.6 -52.7 -35.6 -28.1 13.1 51.1 190 194 A E T 3 S+ 0 0 174 -4,-0.3 -1,-0.3 -5,-0.2 3,-0.1 0.117 82.9 133.6-112.4 19.5 -29.2 16.2 49.4 191 195 A L S < S- 0 0 35 -3,-2.0 5,-0.1 1,-0.1 -3,-0.1 -0.342 76.1 -75.6 -58.3 155.1 -29.4 15.0 45.7 192 196 A P >> - 0 0 70 0, 0.0 4,-2.2 0, 0.0 3,-0.7 -0.288 43.1-121.3 -53.8 138.0 -32.6 16.0 44.0 193 197 A E H 3> S+ 0 0 154 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.828 109.4 57.8 -48.4 -43.3 -35.4 13.9 45.1 194 198 A A H 3> S+ 0 0 74 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.874 109.8 45.2 -58.8 -41.1 -36.3 12.7 41.7 195 199 A Q H <> S+ 0 0 45 -3,-0.7 4,-2.4 2,-0.2 -2,-0.2 0.906 113.0 48.9 -69.5 -44.8 -32.8 11.3 41.3 196 200 A R H X S+ 0 0 75 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.912 113.4 48.7 -59.0 -44.8 -32.8 9.7 44.7 197 201 A E H X S+ 0 0 134 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.907 110.2 50.4 -63.8 -43.0 -36.2 8.2 44.0 198 202 A A H X S+ 0 0 57 -4,-2.1 4,-0.5 -5,-0.2 -1,-0.2 0.895 111.8 48.4 -61.3 -42.5 -35.1 6.8 40.6 199 203 A L H >< S+ 0 0 10 -4,-2.4 3,-2.0 1,-0.2 4,-0.2 0.945 109.1 52.3 -64.9 -48.3 -32.0 5.3 42.2 200 204 A L H >< S+ 0 0 49 -4,-2.9 3,-1.6 1,-0.3 6,-0.3 0.853 101.3 61.7 -56.5 -34.2 -34.0 3.7 45.0 201 205 A G H 3< S+ 0 0 69 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.713 103.9 49.9 -63.7 -17.0 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3,-0.5 0.945 112.6 48.8 -63.0 -48.7 0.0 -2.3 0.4 299 50 B K H ><5S+ 0 0 158 -4,-2.4 3,-1.6 -5,-0.3 -2,-0.2 0.926 107.8 54.7 -57.0 -45.4 1.2 -1.7 -3.2 300 51 B A H 3<5S+ 0 0 86 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.801 112.2 45.4 -59.1 -27.9 1.9 -5.4 -3.7 301 52 B N T <<5S- 0 0 97 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.300 115.9-111.1-103.8 9.4 -1.6 -6.2 -2.7 302 53 B G T < 5 + 0 0 69 -3,-1.6 2,-0.5 -4,-0.3 -3,-0.2 0.776 68.1 143.6 70.9 25.3 -3.3 -3.5 -4.7 303 54 B V < - 0 0 15 -5,-2.6 -1,-0.2 -6,-0.2 2,-0.2 -0.893 43.6-137.7 -98.6 131.1 -4.4 -1.4 -1.7 304 55 B E + 0 0 148 -2,-0.5 -23,-2.7 -25,-0.3 2,-0.3 -0.563 59.9 70.6 -82.3 150.1 -4.3 2.4 -2.0 305 56 B G E -j 281 0C 37 -25,-0.3 2,-0.3 -2,-0.2 -23,-0.3 -0.991 69.1 -89.1 148.7-141.4 -3.0 4.4 0.9 306 57 B A E -j 282 0C 23 -25,-1.9 -23,-2.5 -2,-0.3 2,-0.5 -0.979 13.7-122.8-165.6 159.7 0.4 5.0 2.5 307 58 B G E +j 283 0C 17 -2,-0.3 2,-0.3 -25,-0.2 -23,-0.2 -0.993 38.7 176.1-111.7 125.3 2.9 4.0 5.1 308 59 B L E -j 284 0C 29 -25,-2.4 -23,-2.0 -2,-0.5 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