==== 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 LIGASE 23-JAN-05 1WXH . COMPND 2 MOLECULE: NH(3)-DEPENDENT NAD(+) SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.JAUCH,A.HUMM,R.HUBER,M.C.WAHL . 255 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13608.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 17 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 43.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.7 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 1 0 0 0 1 1 2 0 0 2 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 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 0 PARALLEL 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 ANTIPARALLEL 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 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 2 A T > 0 0 108 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 164.0 -1.2 25.1 14.3 2 3 A L H > + 0 0 36 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.862 360.0 54.9 -63.4 -36.3 0.9 28.0 12.9 3 4 A Q H > S+ 0 0 37 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.932 109.4 45.7 -63.1 -45.8 3.0 28.0 16.1 4 5 A Q H > S+ 0 0 132 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.828 112.1 54.1 -65.4 -30.9 3.9 24.4 15.7 5 6 A Q H X S+ 0 0 122 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.907 109.9 45.3 -69.3 -43.7 4.6 25.1 12.0 6 7 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 6,-0.2 0.927 110.8 53.5 -66.0 -46.3 7.0 27.9 12.8 7 8 A I H X>S+ 0 0 31 -4,-2.5 5,-1.4 1,-0.2 4,-0.9 0.902 111.2 46.4 -56.0 -43.4 8.8 25.9 15.5 8 9 A K H <5S+ 0 0 181 -4,-1.8 3,-0.3 1,-0.2 -1,-0.2 0.889 111.1 51.6 -67.6 -40.4 9.4 23.1 13.0 9 10 A A H <5S+ 0 0 55 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.881 116.0 40.5 -64.9 -37.7 10.6 25.4 10.3 10 11 A L H <5S- 0 0 2 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.534 104.7-126.2 -89.5 -8.1 13.1 27.1 12.6 11 12 A G T <5 + 0 0 42 -4,-0.9 -3,-0.2 -3,-0.3 2,-0.1 0.715 48.6 165.3 70.7 23.0 14.3 23.9 14.4 12 13 A A < - 0 0 10 -5,-1.4 -1,-0.2 -6,-0.2 172,-0.1 -0.429 21.0-155.6 -75.5 145.1 13.6 25.2 17.9 13 14 A K - 0 0 90 170,-0.4 172,-0.2 -2,-0.1 3,-0.1 -0.886 23.6-125.8-120.0 151.7 13.4 22.9 20.9 14 15 A P S S+ 0 0 87 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.855 95.0 1.2 -61.7 -37.3 11.7 23.4 24.3 15 16 A Q - 0 0 157 -3,-0.0 2,-0.3 2,-0.0 173,-0.0 -0.989 68.9-162.9-150.8 153.5 14.9 22.8 26.1 16 17 A I - 0 0 19 -2,-0.3 2,-0.7 -3,-0.1 3,-0.1 -0.930 25.5-117.9-138.8 161.5 18.5 22.1 25.3 17 18 A N > - 0 0 90 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 -0.910 24.5-149.2 -99.5 116.7 21.7 20.7 26.8 18 19 A A H > S+ 0 0 14 -2,-0.7 4,-2.4 1,-0.2 5,-0.2 0.904 94.3 48.3 -51.9 -52.2 24.3 23.5 26.7 19 20 A E H > S+ 0 0 123 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.900 112.4 50.0 -57.9 -42.6 27.3 21.3 26.4 20 21 A E H > S+ 0 0 100 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.912 112.2 46.1 -63.6 -44.1 25.7 19.3 23.6 21 22 A E H X S+ 0 0 2 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.839 110.1 54.0 -69.2 -33.9 24.7 22.4 21.6 22 23 A I H X S+ 0 0 6 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.959 112.9 43.6 -63.9 -48.0 28.2 24.0 22.1 23 24 A R H X S+ 0 0 88 -4,-2.2 4,-2.9 1,-0.2 5,-0.3 0.874 109.7 56.8 -65.4 -37.0 29.8 20.8 20.7 24 25 A R H X S+ 0 0 114 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.930 111.9 42.2 -60.0 -45.4 27.2 20.5 17.9 25 26 A S H X S+ 0 0 1 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.913 115.7 48.4 -68.5 -43.9 28.0 24.0 16.6 26 27 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.944 113.4 45.9 -63.7 -47.9 31.8 23.6 17.0 27 28 A D H X S+ 0 0 73 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.806 109.1 58.1 -65.4 -27.3 31.9 20.2 15.2 28 29 A F H X S+ 0 0 90 -4,-1.4 4,-2.0 -5,-0.3 -1,-0.2 0.958 109.7 42.7 -64.9 -49.3 29.7 21.7 12.5 29 30 A L H X S+ 0 0 2 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.911 115.5 49.7 -62.8 -43.6 32.2 24.5 11.8 30 31 A K H X S+ 0 0 13 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.924 110.4 49.7 -61.3 -46.7 35.1 22.0 12.0 31 32 A S H X S+ 0 0 62 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.881 109.7 51.7 -61.4 -39.5 33.5 19.5 9.6 32 33 A Y H X S+ 0 0 92 -4,-2.0 4,-1.6 1,-0.2 3,-0.2 0.946 110.7 47.1 -63.8 -47.6 32.7 22.3 7.1 33 34 A L H < S+ 0 0 10 -4,-2.1 6,-0.3 1,-0.2 -1,-0.2 0.844 111.3 52.0 -62.7 -34.8 36.3 23.5 7.1 34 35 A Q H < S+ 0 0 111 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.814 109.0 50.5 -71.0 -30.8 37.6 19.9 6.7 35 36 A T H < S+ 0 0 86 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.777 118.2 38.0 -77.7 -28.1 35.3 19.3 3.8 36 37 A Y S >< S+ 0 0 94 -4,-1.6 3,-2.4 -5,-0.1 -1,-0.3 -0.672 70.5 177.2-125.2 74.6 36.5 22.5 2.0 37 38 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.576 71.6 73.9 -54.3 -15.8 40.2 22.6 2.7 38 39 A F T 3 S+ 0 0 137 -3,-0.1 2,-0.5 2,-0.0 -5,-0.1 0.680 77.6 93.3 -74.7 -14.4 40.7 25.7 0.6 39 40 A I < + 0 0 8 -3,-2.4 113,-0.2 -6,-0.3 112,-0.1 -0.683 44.1 164.1 -81.6 123.1 39.0 27.7 3.4 40 41 A K + 0 0 94 111,-3.1 36,-2.1 -2,-0.5 2,-0.3 0.582 54.6 46.4-113.7 -15.7 41.6 29.1 5.8 41 42 A S E -ab 76 152A 0 110,-1.4 112,-1.8 34,-0.2 2,-0.5 -0.961 54.8-150.5-136.9 150.6 39.6 31.8 7.7 42 43 A L E -ab 77 153A 2 34,-1.8 36,-3.1 -2,-0.3 2,-0.5 -0.969 23.8-159.2-112.2 127.8 36.3 32.3 9.5 43 44 A V E +ab 78 154A 0 110,-2.8 112,-3.0 -2,-0.5 2,-0.4 -0.938 16.3 167.7-114.4 130.1 35.2 36.0 9.4 44 45 A L E -a 79 0A 4 34,-2.1 36,-2.8 -2,-0.5 2,-0.4 -0.990 32.5-128.3-144.8 133.4 32.7 37.5 11.9 45 46 A G E -a 80 0A 17 110,-0.4 2,-0.5 -2,-0.4 36,-0.2 -0.643 25.1-150.4 -79.1 131.4 31.6 41.0 12.7 46 47 A I E +a 81 0A 8 34,-2.8 36,-0.5 -2,-0.4 45,-0.1 -0.908 26.2 164.5-106.7 125.7 31.9 41.7 16.5 47 48 A S - 0 0 86 -2,-0.5 44,-0.2 2,-0.2 -1,-0.1 0.531 56.1-109.4-114.6 -12.5 29.5 44.2 18.0 48 49 A G S S+ 0 0 4 1,-0.4 2,-0.1 43,-0.2 -2,-0.1 0.337 79.8 125.1 97.0 -6.7 29.8 43.5 21.7 49 50 A G S > S- 0 0 30 1,-0.1 4,-1.9 154,-0.0 -1,-0.4 -0.386 75.9-103.3 -84.5 165.3 26.3 42.0 21.7 50 51 A Q H > S+ 0 0 16 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.903 114.0 51.4 -50.1 -54.8 25.3 38.6 23.0 51 52 A D H > S+ 0 0 22 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.899 113.9 40.1 -55.4 -51.2 24.9 36.9 19.6 52 53 A S H > S+ 0 0 5 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.794 113.4 56.4 -72.2 -27.4 28.2 37.9 18.0 53 54 A T H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.935 111.7 42.7 -67.7 -45.1 30.0 37.2 21.3 54 55 A L H X S+ 0 0 2 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.943 116.1 47.0 -65.5 -49.0 28.7 33.6 21.4 55 56 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.895 111.3 53.2 -61.0 -40.1 29.3 33.0 17.7 56 57 A G H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.901 107.4 49.7 -62.5 -42.5 32.8 34.4 18.0 57 58 A K H X S+ 0 0 42 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.903 111.3 49.8 -63.7 -40.6 33.7 32.1 20.9 58 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.872 109.4 51.7 -66.7 -37.5 32.5 29.1 19.0 59 60 A C H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.917 109.9 48.3 -65.6 -43.6 34.5 30.1 15.9 60 61 A Q H X S+ 0 0 5 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.874 110.5 51.8 -65.9 -36.4 37.7 30.4 17.9 61 62 A M H X S+ 0 0 39 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.934 109.1 50.4 -64.1 -45.2 37.2 27.1 19.6 62 63 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.931 114.1 44.4 -57.6 -47.3 36.7 25.4 16.3 63 64 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.905 110.9 54.1 -64.9 -43.7 39.9 26.9 14.9 64 65 A N H X S+ 0 0 67 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.930 111.9 44.5 -56.4 -48.8 41.9 26.1 18.1 65 66 A E H X S+ 0 0 40 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.915 111.9 52.0 -64.2 -44.6 40.9 22.5 17.9 66 67 A L H X>S+ 0 0 4 -4,-2.2 4,-2.7 -5,-0.2 6,-0.5 0.905 108.1 51.5 -59.4 -43.8 41.6 22.2 14.1 67 68 A R H X5S+ 0 0 41 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.890 114.0 44.0 -61.6 -39.3 45.1 23.6 14.4 68 69 A L H <5S+ 0 0 154 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.915 118.5 42.9 -70.5 -44.0 46.0 21.2 17.2 69 70 A E H <5S+ 0 0 118 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.791 129.2 24.8 -74.7 -30.7 44.4 18.2 15.5 70 71 A T H <5S- 0 0 79 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.643 91.2-131.2-109.2 -20.0 45.7 18.9 12.0 71 72 A G << + 0 0 53 -4,-1.6 2,-1.2 -5,-0.5 -4,-0.2 0.620 54.3 149.7 77.4 11.0 48.8 21.0 12.6 72 73 A N > - 0 0 64 -6,-0.5 3,-1.0 1,-0.2 -1,-0.2 -0.668 22.4-179.6 -81.1 98.0 47.5 23.4 10.0 73 74 A E T 3 + 0 0 136 -2,-1.2 -1,-0.2 1,-0.2 -6,-0.1 0.502 69.0 74.5 -78.3 -3.0 48.9 26.7 11.2 74 75 A S T 3 S+ 0 0 60 -7,-0.0 -1,-0.2 2,-0.0 2,-0.2 0.577 71.8 103.8 -86.0 -7.5 47.4 28.8 8.4 75 76 A L < + 0 0 11 -3,-1.0 2,-0.3 -12,-0.1 -34,-0.2 -0.500 48.9 169.8 -74.5 140.3 43.9 28.6 9.9 76 77 A Q E -a 41 0A 49 -36,-2.1 -34,-1.8 -2,-0.2 2,-0.6 -0.999 35.2-136.0-154.1 148.6 42.6 31.7 11.6 77 78 A F E -a 42 0A 0 -2,-0.3 25,-1.5 -36,-0.2 2,-0.6 -0.928 25.3-158.8-103.4 125.1 39.6 33.3 13.1 78 79 A I E -ac 43 102A 0 -36,-3.1 -34,-2.1 -2,-0.6 2,-0.4 -0.916 2.6-161.4-111.4 113.9 39.2 36.9 12.1 79 80 A A E -ac 44 103A 0 23,-2.8 25,-2.6 -2,-0.6 2,-0.5 -0.782 10.4-157.6 -91.8 131.9 37.1 39.2 14.3 80 81 A V E -ac 45 104A 0 -36,-2.8 -34,-2.8 -2,-0.4 2,-0.5 -0.947 8.3-156.7-118.4 124.5 36.0 42.4 12.5 81 82 A R E -ac 46 105A 28 23,-3.5 25,-3.1 -2,-0.5 -34,-0.1 -0.849 11.2-174.8 -94.8 129.8 35.0 45.6 14.3 82 83 A L + 0 0 14 -36,-0.5 25,-0.1 -2,-0.5 23,-0.1 -0.516 9.5 175.9-127.3 65.7 32.8 47.7 12.1 83 84 A P - 0 0 30 0, 0.0 25,-1.8 0, 0.0 2,-0.9 -0.338 30.8-135.0 -71.3 149.8 32.0 51.0 13.8 84 85 A Y S S- 0 0 60 23,-0.2 2,-0.5 24,-0.2 23,-0.1 -0.860 76.3 -49.9-103.0 94.3 30.1 53.8 12.2 85 86 A G 0 0 18 -2,-0.9 24,-0.1 1,-0.2 23,-0.0 -0.657 360.0 360.0 79.1-121.9 32.3 56.8 13.1 86 87 A V 0 0 169 -2,-0.5 -1,-0.2 -3,-0.0 21,-0.0 -0.658 360.0 360.0-120.2 360.0 33.0 56.6 16.8 87 ! 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 88 91 A E > 0 0 145 0, 0.0 4,-3.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -13.3 33.6 50.1 22.7 89 92 A Q H > + 0 0 126 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.901 360.0 45.5 -54.3 -46.1 33.8 48.8 26.2 90 93 A D H > S+ 0 0 84 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.907 113.9 49.7 -65.2 -41.2 31.4 45.9 25.5 91 94 A C H > S+ 0 0 19 -44,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.928 111.8 48.7 -62.1 -45.3 33.3 45.1 22.2 92 95 A Q H X S+ 0 0 80 -4,-3.3 4,-2.0 1,-0.2 -2,-0.2 0.894 111.7 48.8 -62.3 -41.1 36.6 45.2 24.1 93 96 A D H X S+ 0 0 40 -4,-2.4 4,-1.5 -5,-0.2 -1,-0.2 0.898 111.3 50.5 -65.4 -40.3 35.3 42.9 26.8 94 97 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.927 109.4 50.6 -63.4 -44.9 33.9 40.5 24.2 95 98 A I H X S+ 0 0 26 -4,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.891 108.3 52.5 -60.8 -39.8 37.3 40.4 22.4 96 99 A A H < S+ 0 0 71 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.832 111.8 47.1 -65.5 -31.8 39.1 39.6 25.7 97 100 A F H < S+ 0 0 23 -4,-1.5 -2,-0.2 -3,-0.2 -1,-0.2 0.877 118.3 39.5 -76.4 -40.5 36.7 36.7 26.2 98 101 A I H < S- 0 0 2 -4,-2.4 -2,-0.2 -5,-0.1 -3,-0.2 0.888 86.4-155.9 -76.4 -41.5 37.0 35.3 22.7 99 102 A Q < - 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0 0 42 -2,-0.5 4,-2.0 -6,-0.2 3,-0.2 -0.566 34.7-107.2-103.7 169.9 9.7 40.9 24.6 213 231 A Y H > S+ 0 0 85 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.844 120.9 59.6 -65.3 -30.7 12.4 38.3 24.0 214 232 A D H > S+ 0 0 94 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.899 105.3 48.8 -63.3 -38.8 10.8 36.3 26.8 215 233 A N H > S+ 0 0 32 2,-0.2 4,-2.3 -3,-0.2 -2,-0.2 0.926 113.6 46.4 -64.4 -46.1 7.5 36.2 24.8 216 234 A I H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.920 113.8 47.6 -63.6 -45.0 9.4 35.2 21.7 217 235 A D H X S+ 0 0 2 -4,-3.3 4,-1.6 2,-0.2 -2,-0.2 0.927 111.3 50.5 -64.2 -43.5 11.4 32.5 23.4 218 236 A D H <>S+ 0 0 36 -4,-2.6 5,-2.4 -5,-0.2 3,-0.3 0.931 110.7 50.2 -58.3 -44.8 8.3 31.1 25.2 219 237 A Y H ><5S+ 0 0 2 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.920 111.0 48.8 -57.9 -46.2 6.5 31.0 21.8 220 238 A L H 3<5S+ 0 0 1 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.729 106.0 57.7 -66.8 -24.4 9.4 29.1 20.3 221 239 A E T 3<5S- 0 0 25 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.369 121.2-107.5 -87.7 4.7 9.5 26.7 23.2 222 240 A G T < 5S+ 0 0 45 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.1 0.600 72.0 143.0 81.6 11.9 5.9 25.7 22.4 223 241 A K < - 0 0 101 -5,-2.4 2,-0.5 -6,-0.2 -1,-0.2 -0.319 57.1-100.6 -81.1 167.2 4.4 27.5 25.4 224 242 A N - 0 0 157 -2,-0.1 -1,-0.1 6,-0.0 -5,-0.1 -0.777 43.4-179.4 -91.4 125.9 1.1 29.4 25.5 225 243 A V - 0 0 15 -2,-0.5 5,-0.1 1,-0.1 -10,-0.0 -0.823 39.3 -73.4-121.2 162.2 1.4 33.2 25.2 226 244 A P > - 0 0 64 0, 0.0 4,-2.7 0, 0.0 5,-0.2 -0.196 43.1-119.7 -53.8 143.7 -1.2 36.0 25.3 227 245 A Q H > S+ 0 0 152 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.891 112.7 54.2 -51.8 -47.8 -3.2 36.3 22.0 228 246 A Q H > S+ 0 0 135 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.935 112.4 44.5 -53.9 -48.8 -2.1 39.8 21.3 229 247 A V H > S+ 0 0 16 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.942 112.9 49.6 -61.8 -51.1 1.5 38.7 21.6 230 248 A A H X S+ 0 0 9 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.913 111.3 49.6 -56.2 -45.8 1.1 35.5 19.5 231 249 A R H X S+ 0 0 152 -4,-2.9 4,-1.8 -5,-0.2 -1,-0.2 0.886 110.5 49.8 -62.7 -39.8 -0.7 37.5 16.7 232 250 A T H X S+ 0 0 30 -4,-1.9 4,-2.2 -5,-0.3 -1,-0.2 0.936 113.2 46.6 -64.3 -46.0 2.0 40.1 16.6 233 251 A I H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.942 113.5 47.3 -60.4 -50.1 4.7 37.5 16.4 234 252 A E H X S+ 0 0 26 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.807 109.4 55.8 -63.7 -29.5 2.9 35.4 13.7 235 253 A N H X S+ 0 0 115 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.2 0.959 107.8 46.7 -67.2 -50.4 2.3 38.6 11.7 236 254 A W H X S+ 0 0 59 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.893 112.1 53.2 -57.1 -41.6 6.0 39.5 11.6 237 255 A Y H < S+ 0 0 14 -4,-2.2 3,-0.4 1,-0.2 4,-0.2 0.953 111.1 42.6 -60.0 -54.4 6.8 36.0 10.6 238 256 A L H >< S+ 0 0 104 -4,-2.2 3,-0.9 1,-0.2 4,-0.2 0.871 113.2 54.5 -61.8 -37.3 4.4 35.8 7.6 239 257 A K H 3< S+ 0 0 132 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.803 112.0 43.2 -66.9 -30.5 5.4 39.3 6.5 240 258 A T T >X S+ 0 0 5 -4,-1.6 3,-1.9 -3,-0.4 4,-0.6 0.186 72.7 113.4-104.8 17.4 9.1 38.4 6.4 241 259 A E G X4 S+ 0 0 34 -3,-0.9 3,-1.3 1,-0.3 -1,-0.2 0.848 71.5 66.1 -56.8 -32.5 9.0 35.0 4.7 242 260 A H G >4 S+ 0 0 69 -3,-0.3 3,-0.6 1,-0.3 -1,-0.3 0.744 95.7 57.5 -62.1 -22.3 10.7 36.6 1.7 243 261 A K G <4 S+ 0 0 58 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.708 103.5 51.9 -80.3 -21.2 13.8 37.1 3.9 244 262 A R G << S+ 0 0 55 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.219 107.4 57.7-100.9 14.3 14.2 33.4 4.8 245 263 A R S < S- 0 0 106 -3,-0.6 3,-0.1 -4,-0.2 0, 0.0 -0.921 89.0 -96.8-138.3 161.5 14.1 32.1 1.2 246 264 A P S S- 0 0 101 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.191 71.1 -54.8 -70.3 171.5 16.1 32.7 -2.0 247 265 A P - 0 0 90 0, 0.0 2,-0.2 0, 0.0 -4,-0.0 -0.156 69.2-101.5 -50.0 140.1 14.8 35.2 -4.7 248 266 A I - 0 0 90 -3,-0.1 2,-0.2 2,-0.0 -6,-0.0 -0.431 44.0-178.2 -70.9 134.7 11.3 34.4 -5.8 249 267 A T > - 0 0 71 -2,-0.2 3,-1.6 -3,-0.1 -1,-0.0 -0.737 46.2 -93.6-124.4 173.9 10.8 32.7 -9.1 250 268 A V T 3 S+ 0 0 130 1,-0.3 -2,-0.0 -2,-0.2 -1,-0.0 0.673 121.3 63.4 -64.2 -13.8 7.7 31.6 -11.2 251 269 A F T 3 S+ 0 0 184 2,-0.0 -1,-0.3 0, 0.0 2,-0.2 0.646 83.0 95.0 -85.3 -15.5 8.1 28.1 -9.5 252 270 A D < + 0 0 44 -3,-1.6 -4,-0.0 1,-0.1 0, 0.0 -0.482 37.9 168.9 -79.2 147.5 7.4 29.4 -5.9 253 271 A D > + 0 0 114 -2,-0.2 3,-1.3 2,-0.1 -1,-0.1 0.388 51.3 99.2-135.0 -1.9 3.9 29.3 -4.4 254 272 A F T 3 S+ 0 0 55 1,-0.3 -13,-0.1 -13,-0.0 -2,-0.0 0.757 86.0 52.3 -60.1 -25.1 4.5 30.1 -0.7 255 273 A W T 3 S+ 0 0 132 2,-0.1 2,-0.3 -14,-0.0 -1,-0.3 0.607 81.0 110.6 -88.1 -13.5 3.5 33.7 -1.4 256 274 A K < 0 0 129 -3,-1.3 -3,-0.0 1,-0.0 0, 0.0 -0.474 360.0 360.0 -69.4 125.9 0.1 33.0 -3.1 257 275 A K 0 0 266 -2,-0.3 -2,-0.1 0, 0.0 -1,-0.0 -0.605 360.0 360.0-117.6 360.0 -2.9 34.0 -1.0