==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 19-OCT-99 1QNL . COMPND 2 MOLECULE: ALIPHATIC AMIDASE EXPRESSION-REGULATING PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR L.H.PEARL,B.P.O'HARA,S.M.ROE . 368 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14254.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 27 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 128 34.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.9 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 1 0 0 1 0 2 2 0 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 1 2 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 PARALLEL BRIDGES PER LADDER . 2 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 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 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 8 A P 0 0 45 0, 0.0 42,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 74.7 87.8 57.0 -15.7 2 9 A L E -a 43 0A 29 40,-0.2 68,-0.7 66,-0.2 69,-0.6 -0.844 360.0-167.3-103.1 120.9 84.6 58.4 -14.4 3 10 A I E -ab 44 71A 2 40,-1.7 42,-1.9 -2,-0.5 2,-0.6 -0.915 13.2-139.9-112.2 134.0 83.0 57.4 -11.1 4 11 A G E -ab 45 72A 0 67,-3.2 69,-1.7 -2,-0.4 2,-0.6 -0.716 10.5-151.8 -97.8 116.6 79.5 58.2 -9.9 5 12 A L E -ab 46 73A 1 40,-3.6 42,-1.0 -2,-0.6 2,-0.7 -0.738 10.3-174.0 -89.4 117.0 79.0 59.0 -6.2 6 13 A L E +ab 47 74A 0 67,-1.9 69,-3.2 -2,-0.6 2,-0.4 -0.771 34.6 129.0-112.2 80.1 75.5 58.1 -4.9 7 14 A F - 0 0 2 -2,-0.7 40,-0.1 40,-0.7 43,-0.1 -0.953 56.6-116.1-139.0 122.0 75.5 59.6 -1.3 8 15 A S - 0 0 0 -2,-0.4 13,-0.2 40,-0.2 40,-0.1 -0.159 20.0-173.8 -57.0 144.6 72.9 61.8 0.2 9 16 A E S S+ 0 0 59 1,-0.2 2,-0.3 8,-0.1 -1,-0.1 0.649 77.8 28.9-106.7 -27.5 73.8 65.3 1.3 10 17 A T S S+ 0 0 72 3,-0.0 -1,-0.2 4,-0.0 3,-0.2 -0.878 92.0 53.1-129.1 162.1 70.4 66.0 2.9 11 18 A G S > S- 0 0 30 -2,-0.3 3,-2.1 1,-0.2 4,-0.3 -0.395 98.4 -34.4 107.0 176.1 67.8 63.8 4.6 12 19 A V T 3 S+ 0 0 2 38,-0.3 189,-2.1 1,-0.3 3,-0.3 0.812 137.6 29.6 -43.9 -48.7 67.6 61.2 7.3 13 20 A T T 3> S+ 0 0 2 187,-0.2 4,-2.5 -3,-0.2 -1,-0.3 0.165 80.9 120.0-104.9 24.5 71.1 59.7 6.8 14 21 A A H <> S+ 0 0 7 -3,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.772 71.7 55.9 -57.7 -35.4 73.0 62.7 5.4 15 22 A D H > S+ 0 0 52 -4,-0.3 4,-1.8 -3,-0.3 259,-0.3 0.962 113.0 39.0 -65.3 -50.7 75.6 62.7 8.1 16 23 A I H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.915 116.1 51.1 -68.4 -40.5 76.7 59.1 7.6 17 24 A E H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 -1,-0.2 0.883 107.2 54.7 -66.9 -31.6 76.5 59.3 3.8 18 25 A R H X S+ 0 0 22 -4,-1.9 4,-2.1 -5,-0.3 -1,-0.2 0.908 107.6 48.9 -67.6 -40.3 78.6 62.5 3.9 19 26 A S H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.956 113.5 49.0 -59.3 -46.3 81.3 60.6 5.9 20 27 A Q H X S+ 0 0 0 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.885 107.9 52.9 -55.7 -47.5 81.0 57.9 3.2 21 28 A R H X S+ 0 0 41 -4,-3.0 4,-2.9 1,-0.2 -1,-0.2 0.923 111.8 45.9 -57.6 -45.8 81.2 60.3 0.3 22 29 A Y H X S+ 0 0 48 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.866 106.6 57.7 -66.0 -36.5 84.4 61.8 1.8 23 30 A G H X S+ 0 0 0 -4,-2.2 4,-1.2 1,-0.2 -1,-0.2 0.877 112.4 43.0 -60.2 -38.8 85.9 58.3 2.4 24 31 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.923 110.6 53.6 -72.9 -45.0 85.4 57.7 -1.3 25 32 A L H X S+ 0 0 29 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.934 106.8 54.2 -60.2 -41.1 86.7 61.2 -2.4 26 33 A L H X S+ 0 0 7 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.914 105.9 51.4 -54.3 -46.8 89.9 60.5 -0.3 27 34 A A H X S+ 0 0 0 -4,-1.2 4,-2.3 -5,-0.2 5,-0.2 0.940 109.8 50.6 -56.6 -45.0 90.5 57.2 -2.2 28 35 A V H X S+ 0 0 9 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.951 106.8 54.2 -60.5 -46.8 90.2 59.1 -5.5 29 36 A E H X S+ 0 0 68 -4,-2.7 4,-1.1 1,-0.2 3,-0.5 0.964 111.8 44.6 -46.0 -61.6 92.7 61.7 -4.4 30 37 A Q H < S+ 0 0 58 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.830 113.4 47.8 -57.7 -39.7 95.3 59.0 -3.6 31 38 A L H <>S+ 0 0 0 -4,-2.3 5,-0.7 -5,-0.2 3,-0.3 0.799 118.5 44.2 -71.7 -30.9 94.7 57.0 -6.8 32 39 A N H X5S+ 0 0 41 -4,-2.4 2,-6.8 -3,-0.5 4,-1.9 0.646 108.1 55.3 -76.7 -48.2 94.9 60.3 -8.7 33 40 A R T <5S+ 0 0 199 -4,-1.1 -1,-0.2 1,-0.3 -4,-0.1 0.523 99.4 65.4 -87.9 63.3 97.9 61.6 -6.8 34 41 A E T 45S- 0 0 96 -2,-6.8 -1,-0.3 -3,-0.3 -4,-0.1 -0.126 140.5 -74.4-170.7 35.3 99.7 58.5 -7.8 35 42 A G T >5S- 0 0 62 2,-0.1 4,-0.7 4,-0.1 2,-0.3 0.534 71.5-111.4 66.5 14.9 99.6 59.3 -11.5 36 43 A G T << - 0 0 6 -4,-1.9 2,-0.4 -5,-0.7 258,-0.1 -0.498 62.0 -41.0 73.6-130.9 95.9 58.5 -11.7 37 44 A V B >4 S-F 40 0B 11 3,-2.5 3,-0.9 -2,-0.3 -1,-0.1 -0.883 124.5 -16.4-144.6 98.6 95.0 55.4 -13.6 38 45 A G T 34 S- 0 0 73 -2,-0.4 -2,-0.1 1,-0.2 -1,-0.1 0.953 121.7 -63.0 69.7 41.6 96.9 55.0 -16.9 39 46 A G T 3< S+ 0 0 73 -4,-0.7 -1,-0.2 1,-0.1 -3,-0.1 0.418 117.7 103.0 65.2 -6.2 98.0 58.6 -16.8 40 47 A R B < S-F 37 0B 182 -3,-0.9 -3,-2.5 -5,-0.0 2,-0.4 -0.795 76.8-114.3 -98.6 148.8 94.5 59.9 -17.1 41 48 A P - 0 0 79 0, 0.0 2,-0.5 0, 0.0 -9,-0.1 -0.792 21.4-119.8 -85.1 135.7 92.9 61.3 -13.9 42 49 A I - 0 0 3 -2,-0.4 2,-0.5 -14,-0.2 -40,-0.2 -0.576 31.4-162.8 -73.3 127.6 89.9 59.6 -12.3 43 50 A E E -a 2 0A 115 -42,-2.0 -40,-1.7 -2,-0.5 2,-0.2 -0.886 0.4-156.7-117.2 115.8 87.0 62.1 -12.2 44 51 A T E -a 3 0A 41 -2,-0.5 2,-0.3 -42,-0.3 -40,-0.2 -0.511 2.4-152.3 -65.5 148.6 83.9 61.6 -9.9 45 52 A L E -a 4 0A 36 -42,-1.9 -40,-3.6 -2,-0.2 2,-0.4 -0.979 11.8-165.6-131.7 140.4 80.4 63.0 -10.2 46 53 A S E +a 5 0A 59 -2,-0.3 2,-0.3 -42,-0.2 -40,-0.1 -0.989 12.5 171.3-136.2 143.4 78.0 63.6 -7.2 47 54 A Q E -a 6 0A 76 -42,-1.0 -40,-0.7 -2,-0.4 -2,-0.0 -0.942 34.6-118.4-141.4 154.5 74.3 64.3 -6.9 48 55 A D - 0 0 51 -2,-0.3 -40,-0.2 1,-0.1 -42,-0.1 -0.833 24.4-179.5-105.2 104.6 72.2 64.5 -3.7 49 56 A P > - 0 0 0 0, 0.0 3,-1.6 0, 0.0 6,-0.3 0.642 32.7-138.7 -74.1 -12.4 69.5 61.8 -3.6 50 57 A G T 3 - 0 0 6 1,-0.3 -38,-0.3 5,-0.1 -36,-0.1 0.733 58.5 -69.0 63.7 22.9 68.3 63.1 -0.2 51 58 A G T 3 S+ 0 0 7 1,-0.2 -1,-0.3 -40,-0.2 -40,-0.1 0.505 99.0 135.0 75.3 5.2 67.9 59.5 1.1 52 59 A D X> - 0 0 62 -3,-1.6 4,-2.1 1,-0.1 3,-0.7 -0.746 53.8-144.7 -94.2 118.7 64.9 58.9 -1.2 53 60 A P H 3> S+ 0 0 30 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.817 100.1 51.2 -48.1 -38.8 64.9 55.6 -3.0 54 61 A D H 3> S+ 0 0 99 2,-0.2 4,-2.7 1,-0.2 5,-0.1 0.861 108.2 50.6 -70.4 -34.3 63.3 57.2 -6.1 55 62 A R H <> S+ 0 0 102 -3,-0.7 4,-2.4 -6,-0.3 -1,-0.2 0.783 108.0 54.7 -74.3 -25.6 65.9 60.0 -6.3 56 63 A Y H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.964 109.3 46.6 -70.7 -47.6 68.6 57.4 -6.1 57 64 A R H X S+ 0 0 89 -4,-1.8 4,-3.0 -5,-0.2 3,-0.3 0.987 114.8 47.7 -52.5 -57.6 67.2 55.5 -9.0 58 65 A L H X S+ 0 0 103 -4,-2.7 4,-2.1 1,-0.3 -1,-0.2 0.854 114.3 46.2 -49.0 -49.1 66.9 58.8 -10.9 59 66 A C H X S+ 0 0 10 -4,-2.4 4,-2.0 2,-0.2 -1,-0.3 0.853 114.0 45.3 -64.6 -42.4 70.4 59.8 -10.1 60 67 A A H X S+ 0 0 0 -4,-2.8 4,-1.9 -3,-0.3 -2,-0.2 0.893 113.8 54.0 -68.7 -31.0 72.0 56.5 -10.9 61 68 A E H X S+ 0 0 53 -4,-3.0 4,-4.0 -5,-0.2 5,-0.4 0.946 113.0 42.9 -64.3 -46.4 69.7 56.7 -14.2 62 69 A D H X>S+ 0 0 43 -4,-2.1 4,-1.8 -5,-0.3 5,-0.7 0.905 113.7 49.7 -65.8 -52.9 71.2 60.1 -15.1 63 70 A F H X5S+ 0 0 4 -4,-2.0 6,-2.8 3,-0.2 4,-0.5 0.874 122.7 32.4 -62.1 -44.2 74.8 59.2 -14.2 64 71 A I H <5S+ 0 0 1 -4,-1.9 -2,-0.2 4,-0.3 4,-0.2 0.889 124.8 40.0 -77.3 -59.7 74.6 56.0 -16.3 65 72 A R H <5S+ 0 0 117 -4,-4.0 -3,-0.2 3,-0.1 -2,-0.2 0.646 131.6 22.2 -72.9 -15.7 72.2 57.0 -19.2 66 73 A N H <5S+ 0 0 101 -4,-1.8 -3,-0.2 -5,-0.4 -2,-0.1 0.613 129.3 35.5-127.1 -20.1 73.6 60.7 -19.7 67 74 A R S <> S- 0 0 2 1,-0.1 4,-1.8 3,-0.1 3,-0.6 -0.303 84.1-124.1 -61.1 137.4 69.7 52.3 3.3 78 85 A S H 3> S+ 0 0 1 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.789 109.1 55.2 -55.3 -38.9 68.8 49.0 1.7 79 86 A H H 3> S+ 0 0 51 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.877 108.7 52.1 -66.1 -32.1 65.6 50.1 -0.1 80 87 A T H <> S+ 0 0 0 -3,-0.6 4,-1.6 2,-0.2 -2,-0.2 0.927 110.0 47.2 -69.8 -39.6 67.8 52.8 -1.7 81 88 A R H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.934 111.9 51.0 -63.7 -43.9 70.3 50.2 -2.9 82 89 A K H < S+ 0 0 77 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.829 104.7 56.3 -65.4 -34.8 67.5 48.0 -4.2 83 90 A A H < S+ 0 0 26 -4,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.923 113.0 41.6 -65.6 -39.7 66.0 50.9 -6.2 84 91 A V H >X S+ 0 0 0 -4,-1.6 4,-1.7 -3,-0.2 3,-0.7 0.795 97.1 82.0 -74.4 -29.6 69.3 51.4 -8.0 85 92 A M H 3X S+ 0 0 39 -4,-2.1 4,-2.5 1,-0.2 5,-0.3 0.863 88.5 48.3 -42.5 -61.3 70.1 47.7 -8.5 86 93 A P H 3> S+ 0 0 41 0, 0.0 4,-3.2 0, 0.0 -1,-0.2 0.891 110.3 56.2 -50.1 -38.5 67.9 47.1 -11.6 87 94 A V H <> S+ 0 0 2 -3,-0.7 4,-2.0 -4,-0.4 6,-0.3 0.944 109.2 42.7 -60.9 -49.7 69.5 50.2 -13.2 88 95 A V H <>S+ 0 0 0 -4,-1.7 5,-2.1 -3,-0.3 -1,-0.2 0.964 116.5 49.0 -67.4 -45.0 73.1 49.0 -12.8 89 96 A E H ><5S+ 0 0 68 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.905 110.3 51.7 -59.1 -43.0 72.1 45.5 -13.9 90 97 A R H 3<5S+ 0 0 175 -4,-3.2 -1,-0.2 -5,-0.3 -2,-0.2 0.920 117.6 37.2 -63.0 -40.8 70.3 46.8 -17.0 91 98 A A T 3<5S- 0 0 13 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.154 108.5-118.6 -95.8 16.2 73.3 48.9 -18.1 92 99 A D T < 5 + 0 0 120 -3,-1.3 -3,-0.2 1,-0.1 -4,-0.1 0.734 64.7 146.4 55.4 27.7 76.0 46.4 -17.1 93 100 A A < - 0 0 0 -5,-2.1 2,-0.4 -6,-0.3 -22,-0.2 -0.402 46.2-122.0 -91.3 170.6 77.5 48.9 -14.6 94 101 A L E -c 71 0A 0 -24,-3.0 -22,-3.1 -2,-0.1 2,-0.4 -0.949 21.5-169.3-112.0 129.2 79.2 48.2 -11.3 95 102 A L E -cd 72 110A 0 14,-2.5 16,-2.9 -2,-0.4 2,-0.6 -0.960 10.8-151.8-118.8 134.6 78.1 49.6 -7.9 96 103 A C E -cd 73 111A 2 -24,-3.1 -22,-2.1 -2,-0.4 16,-0.2 -0.924 7.4-161.2 -99.9 123.8 80.1 49.3 -4.7 97 104 A Y E - d 0 112A 2 14,-2.7 16,-2.0 -2,-0.6 2,-2.0 -0.806 4.0-170.6-106.9 89.9 77.8 49.3 -1.6 98 105 A P + 0 0 0 0, 0.0 184,-0.3 0, 0.0 183,-0.2 -0.253 50.0 94.2 -77.2 54.3 80.1 50.2 1.3 99 106 A N S S- 0 0 1 -2,-2.0 15,-0.8 15,-0.2 -2,-0.1 -0.970 75.3-102.0-149.4 154.9 77.6 49.4 4.1 100 107 A P + 0 0 6 0, 0.0 2,-0.3 0, 0.0 16,-0.2 -0.424 49.6 164.8 -69.5 148.9 76.1 46.9 6.6 101 108 A Y - 0 0 4 14,-2.0 -24,-0.0 -2,-0.1 44,-0.0 -0.982 48.7 -95.1-168.9 159.6 72.9 45.2 5.6 102 109 A E - 0 0 6 -2,-0.3 2,-0.2 1,-0.2 14,-0.1 0.524 56.2-142.4 -53.4 -21.4 70.4 42.4 6.1 103 110 A G + 0 0 2 12,-0.1 -1,-0.2 1,-0.1 256,-0.1 -0.466 62.6 111.4 94.3-161.3 71.7 39.9 3.5 104 111 A F + 0 0 81 254,-2.0 2,-0.3 1,-0.2 255,-0.1 0.838 64.2 109.9 52.8 40.9 69.7 37.6 1.3 105 112 A E + 0 0 16 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.992 40.5 179.9-146.1 147.4 70.7 39.4 -1.9 106 113 A Y + 0 0 118 -2,-0.3 221,-0.1 -3,-0.1 3,-0.1 -0.958 7.0 165.8-149.8 133.6 72.8 38.9 -4.9 107 114 A S > - 0 0 0 3,-0.3 3,-1.2 -2,-0.3 -2,-0.0 -0.992 31.0-144.6-140.6 132.7 73.6 41.1 -7.9 108 115 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 218,-0.0 0.857 104.7 51.6 -67.0 -32.0 76.5 40.3 -10.3 109 116 A N T 3 S+ 0 0 22 -24,-0.1 -14,-2.5 -15,-0.1 2,-0.4 0.080 96.2 79.7 -92.4 20.2 76.8 44.1 -10.6 110 117 A I E < -d 95 0A 0 -3,-1.2 2,-0.7 -16,-0.2 -3,-0.3 -0.998 61.5-153.6-130.6 129.9 77.0 45.0 -6.9 111 118 A V E -d 96 0A 0 -16,-2.9 -14,-2.7 -2,-0.4 2,-0.8 -0.895 16.3-143.5-104.0 113.3 80.1 44.7 -4.7 112 119 A Y E +de 97 328A 0 215,-3.1 217,-0.7 -2,-0.7 4,-0.1 -0.656 27.8 168.1 -83.0 106.9 79.0 44.3 -1.0 113 120 A G + 0 0 1 -16,-2.0 -1,-0.2 -2,-0.8 215,-0.1 0.616 54.6 62.5 -95.7 -18.0 81.6 46.1 1.1 114 121 A G S S- 0 0 0 -17,-0.9 215,-0.3 -15,-0.8 -15,-0.2 -0.659 97.1 -72.6-106.8 166.2 79.9 46.2 4.5 115 122 A P - 0 0 3 0, 0.0 -14,-2.0 0, 0.0 -1,-0.1 -0.239 31.8-142.8 -61.9 143.0 79.0 43.2 6.7 116 123 A A >> - 0 0 0 213,-0.2 3,-1.8 -16,-0.2 4,-0.8 -0.432 46.9 -87.5 -88.7 167.6 76.3 40.7 6.1 117 124 A P H >>>S+ 0 0 5 0, 0.0 5,-2.0 0, 0.0 4,-0.6 0.811 128.1 56.8 -56.2 -31.9 74.5 39.4 9.3 118 125 A N H 345S+ 0 0 8 239,-0.3 248,-0.1 1,-0.2 237,-0.1 0.699 106.9 54.5 -70.7 -15.8 76.9 36.5 10.0 119 126 A Q H <45S+ 0 0 2 -3,-1.8 -1,-0.2 3,-0.1 235,-0.1 0.681 130.0 4.4 -90.2 -21.1 79.7 39.2 10.0 120 127 A N H S+ 0 0 2 0, 0.0 4,-2.2 0, 0.0 3,-0.4 0.962 118.8 53.3 -55.2 -51.4 79.3 37.7 16.8 124 131 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 5,-0.2 0.866 102.5 54.9 -55.1 -42.2 77.3 40.5 18.5 125 132 A A H X S+ 0 0 0 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.925 109.9 48.5 -58.9 -43.3 74.4 38.3 19.7 126 133 A A H X S+ 0 0 6 -4,-1.4 4,-2.4 -3,-0.4 -1,-0.2 0.920 111.8 48.7 -61.9 -45.7 76.9 36.1 21.5 127 134 A Y H < S+ 0 0 16 -4,-2.2 5,-0.2 1,-0.2 -2,-0.2 0.992 111.9 48.6 -61.6 -55.9 78.7 39.1 23.1 128 135 A L H >X>S+ 0 0 0 -4,-2.6 4,-1.1 -5,-0.2 5,-1.0 0.854 118.1 40.5 -52.3 -41.3 75.5 40.7 24.3 129 136 A I H >X5S+ 0 0 25 -4,-2.1 2,-1.7 1,-0.3 4,-1.2 0.994 116.2 47.6 -76.3 -43.1 74.2 37.4 25.8 130 137 A R H 3<5S+ 0 0 163 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.1 -0.460 127.7 26.8 -91.6 49.2 77.5 36.2 27.3 131 138 A H H <45S+ 0 0 130 -2,-1.7 -1,-0.3 -3,-0.6 -2,-0.2 0.206 132.4 20.2 171.1 -18.8 78.1 39.7 28.9 132 139 A Y H <<5S- 0 0 69 -4,-1.1 2,-0.3 -3,-0.8 -3,-0.2 0.496 107.1 -82.1-143.5 -25.0 74.8 41.5 29.5 133 140 A G << - 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K 0 334C 4 87,-2.0 87,-2.2 -2,-0.4 -2,-0.1 -0.942 63.3-105.1-169.6 159.4 81.5 47.1 12.6 248 255 A P S S+ 0 0 4 0, 0.0 2,-0.3 0, 0.0 85,-0.1 0.820 99.2 31.7 -67.0 -24.8 84.7 46.1 10.7 249 256 A Y - 0 0 0 83,-0.1 28,-0.4 85,-0.1 2,-0.3 -0.948 51.4-171.5-140.4 153.6 86.4 49.4 11.7 250 257 A F > - 0 0 2 -2,-0.3 3,-1.4 26,-0.1 26,-0.1 -0.993 33.3-126.5-137.6 134.0 86.7 52.2 14.3 251 258 A S T 3 S+ 0 0 34 24,-0.4 11,-0.1 -2,-0.3 25,-0.1 0.741 107.7 58.6 -48.9 -27.8 88.6 55.5 13.9 252 259 A S T 3 S+ 0 0 46 92,-0.1 -1,-0.3 10,-0.1 94,-0.1 -0.040 71.0 137.5 -91.8 29.3 90.5 54.7 17.1 253 260 A I < - 0 0 13 -3,-1.4 6,-0.3 1,-0.1 -4,-0.0 -0.277 56.8-123.8-101.1 126.3 92.2 51.4 16.2 254 261 A D S S+ 0 0 145 4,-0.1 -1,-0.1 -2,-0.1 -2,-0.0 0.707 71.0 96.8 -29.9 -26.4 95.8 51.0 17.3 255 262 A T S > S- 0 0 31 61,-0.1 4,-2.3 1,-0.0 5,-0.2 -0.309 78.8-111.6 -97.7 146.0 97.5 50.2 14.2 256 263 A P H > S+ 0 0 109 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.795 113.6 53.4 -60.8 -37.1 99.5 51.9 11.5 257 264 A A H > S+ 0 0 39 2,-0.2 4,-2.2 3,-0.2 5,-0.2 0.928 111.1 46.4 -69.6 -40.0 96.9 51.5 8.7 258 265 A S H > S+ 0 0 2 58,-0.3 4,-4.0 2,-0.2 3,-0.4 0.994 115.1 45.7 -61.9 -56.3 94.1 53.0 10.8 259 266 A R H X S+ 0 0 144 -4,-2.3 4,-2.9 -6,-0.3 5,-0.3 0.853 111.7 53.6 -54.3 -40.5 96.3 56.0 11.9 260 267 A A H X S+ 0 0 53 -4,-2.4 4,-0.9 -5,-0.2 -1,-0.3 0.914 114.6 40.5 -58.2 -45.6 97.5 56.4 8.3 261 268 A F H X S+ 0 0 4 -4,-2.2 4,-2.9 -3,-0.4 3,-0.4 0.960 117.6 49.7 -68.1 -47.6 93.8 56.6 7.2 262 269 A V H >X S+ 0 0 22 -4,-4.0 4,-2.4 1,-0.2 3,-0.6 0.974 109.3 47.2 -55.9 -63.9 92.9 58.7 10.2 263 270 A Q H 3X S+ 0 0 117 -4,-2.9 4,-0.7 1,-0.3 -1,-0.2 0.712 116.2 48.5 -56.8 -17.9 95.6 61.4 10.0 264 271 A A H 3< S+ 0 0 31 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.854 108.2 51.9 -87.1 -37.4 94.8 61.6 6.2 265 272 A C H XX S+ 0 0 0 -4,-2.9 4,-3.2 -3,-0.6 3,-2.9 0.984 107.0 54.8 -60.2 -50.4 91.0 61.9 6.8 266 273 A H H 3< S+ 0 0 136 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.855 107.5 50.6 -48.6 -38.5 91.7 64.7 9.3 267 274 A G T 3< S+ 0 0 71 -4,-0.7 -1,-0.3 -5,-0.3 -2,-0.2 0.308 124.8 24.5 -87.3 12.8 93.7 66.5 6.5 268 275 A F T <4 S+ 0 0 69 -3,-2.9 -2,-0.2 1,-0.1 -3,-0.2 0.543 93.4 92.5-141.3 -37.8 90.9 66.2 3.9 269 276 A F S < S- 0 0 22 -4,-3.2 -1,-0.1 -5,-0.2 4,-0.1 -0.497 74.2-118.0 -69.6 136.0 87.4 65.8 5.4 270 277 A P > - 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