==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PHOSPHOTRANSFERASE 07-MAY-97 2EZA . COMPND 2 MOLECULE: PHOSPHOTRANSFERASE SYSTEM, ENZYME I; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR G.M.CLORE,N.TJANDRA,D.S.GARRETT,A.M.GRONENBORN . 259 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16436.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 203 78.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 18 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 114 44.0 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 0 0 1 0 1 0 0 1 0 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 1 0 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 . 2 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 M 0 0 182 0, 0.0 2,-1.4 0, 0.0 227,-0.1 0.000 360.0 360.0 360.0 8.1 18.9 5.3 16.7 2 2 A I - 0 0 37 225,-0.4 2,-0.7 1,-0.1 225,-0.2 -0.388 360.0-168.9 -61.2 93.4 16.0 4.0 14.6 3 3 A S + 0 0 95 -2,-1.4 2,-0.1 202,-0.1 223,-0.1 -0.774 14.3 164.6 -91.3 116.1 16.2 0.4 15.7 4 4 A G - 0 0 14 -2,-0.7 201,-0.1 221,-0.3 178,-0.1 -0.301 52.1 -97.0-111.4-161.9 13.9 -1.8 13.5 5 5 A I - 0 0 101 -2,-0.1 197,-0.1 179,-0.0 -2,-0.0 0.529 52.8-131.3 -98.5 -6.8 13.8 -5.6 13.0 6 6 A L - 0 0 57 2,-0.0 196,-0.3 1,-0.0 -3,-0.0 0.830 18.5-160.4 58.8 109.1 16.0 -5.5 9.8 7 7 A A S S- 0 0 21 194,-3.0 195,-0.2 1,-0.4 -1,-0.0 0.935 70.4 -10.3 -86.1 -54.1 14.3 -7.6 7.0 8 8 A S B S-A 201 0A 24 193,-1.1 193,-1.0 2,-0.1 -1,-0.4 -0.992 75.5-107.8-145.0 149.8 17.4 -8.1 4.8 9 9 A P + 0 0 96 0, 0.0 2,-0.2 0, 0.0 214,-0.2 -0.442 60.0 100.7 -79.2 151.0 21.0 -6.6 4.8 10 10 A G - 0 0 23 211,-0.6 2,-0.4 212,-0.4 -2,-0.1 -0.846 56.2-111.8 155.4 169.4 22.2 -4.1 2.2 11 11 A I + 0 0 41 -2,-0.2 2,-0.3 211,-0.1 210,-0.2 -0.994 32.2 167.9-134.4 133.3 22.9 -0.3 1.7 12 12 A A E -B 220 0A 14 208,-1.3 208,-2.2 -2,-0.4 2,-0.4 -0.986 20.9-146.9-142.1 152.6 21.0 2.1 -0.6 13 13 A F E +B 219 0A 45 -2,-0.3 2,-0.3 206,-0.2 206,-0.2 -0.953 37.4 124.2-120.4 139.3 20.8 5.9 -1.0 14 14 A G E -B 218 0A 11 204,-1.5 204,-1.7 -2,-0.4 142,-0.2 -0.979 56.5 -80.9-179.5 167.4 17.6 7.8 -2.1 15 15 A K E -Bc 217 156A 91 140,-0.5 142,-2.7 -2,-0.3 2,-0.5 -0.508 51.7-102.8 -82.9 152.1 15.1 10.6 -1.3 16 16 A A E - c 0 157A 2 200,-3.2 199,-4.4 140,-0.2 2,-0.8 -0.616 28.3-162.5 -78.0 125.7 12.3 9.9 1.2 17 17 A L E - c 0 158A 49 140,-1.0 142,-1.6 -2,-0.5 2,-0.5 -0.809 11.2-163.3-106.9 91.6 8.9 9.3 -0.5 18 18 A L E - c 0 159A 33 -2,-0.8 2,-1.1 140,-0.1 142,-0.2 -0.634 8.8-148.6 -81.1 126.4 6.3 9.8 2.3 19 19 A L + 0 0 35 140,-1.5 142,-0.3 -2,-0.5 2,-0.2 -0.729 25.0 175.7 -95.3 92.1 2.9 8.3 1.4 20 20 A K - 0 0 150 -2,-1.1 2,-0.4 140,-0.1 140,-0.0 -0.576 15.7-147.6 -93.1 159.4 0.4 10.6 3.3 21 21 A E - 0 0 99 -2,-0.2 2,-0.4 126,-0.0 -2,-0.0 -0.984 13.5-124.7-130.5 139.8 -3.4 10.2 2.9 22 22 A D - 0 0 129 -2,-0.4 2,-0.1 1,-0.1 0, 0.0 -0.652 34.6-116.1 -80.9 129.6 -6.2 12.8 3.0 23 23 A E - 0 0 183 -2,-0.4 2,-0.4 1,-0.1 -1,-0.1 -0.407 29.9-125.2 -65.0 137.9 -8.8 12.0 5.6 24 24 A I - 0 0 37 -2,-0.1 2,-0.6 120,-0.0 -1,-0.1 -0.701 16.4-148.7 -88.3 135.1 -12.2 11.3 4.0 25 25 A V - 0 0 110 -2,-0.4 2,-0.4 2,-0.0 -1,-0.0 -0.888 9.1-151.7-105.3 116.5 -15.1 13.4 5.2 26 26 A I - 0 0 41 -2,-0.6 2,-0.6 75,-0.1 112,-0.0 -0.703 12.3-133.6 -88.5 135.3 -18.5 11.6 5.1 27 27 A D - 0 0 66 -2,-0.4 72,-0.3 1,-0.1 75,-0.3 -0.759 16.7-171.7 -89.8 122.2 -21.6 13.8 4.6 28 28 A R + 0 0 171 -2,-0.6 2,-0.2 70,-0.1 -1,-0.1 0.039 43.2 129.0 -99.3 27.3 -24.4 12.8 7.0 29 29 A K - 0 0 159 1,-0.0 2,-0.5 69,-0.0 70,-0.2 -0.586 61.3-122.7 -82.9 144.7 -26.9 15.2 5.3 30 30 A K - 0 0 184 -2,-0.2 68,-0.2 68,-0.1 67,-0.1 -0.737 28.3-149.1 -89.0 126.2 -30.3 13.8 4.2 31 31 A I - 0 0 24 66,-0.9 2,-0.2 -2,-0.5 -1,-0.0 -0.314 15.1-108.2 -87.1 175.4 -30.9 14.2 0.5 32 32 A S >> - 0 0 51 1,-0.1 3,-2.4 -2,-0.1 4,-1.1 -0.627 32.6-104.4-100.2 161.8 -34.3 14.7 -1.3 33 33 A A H 3> S+ 0 0 70 1,-0.3 4,-0.7 -2,-0.2 -1,-0.1 0.672 121.5 66.3 -60.4 -10.1 -36.1 12.1 -3.4 34 34 A D H 34 S+ 0 0 132 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.703 107.2 37.0 -83.9 -18.7 -34.8 14.3 -6.3 35 35 A Q H <> S+ 0 0 96 -3,-2.4 4,-1.4 2,-0.1 -2,-0.2 0.485 98.8 79.3-108.8 -6.8 -31.1 13.4 -5.5 36 36 A V H >X S+ 0 0 11 -4,-1.1 4,-1.7 1,-0.2 3,-0.6 0.955 89.0 55.6 -67.1 -46.3 -31.7 9.8 -4.6 37 37 A D H 3X S+ 0 0 111 -4,-0.7 4,-1.6 1,-0.3 -1,-0.2 0.877 106.5 53.4 -53.4 -35.9 -32.0 8.7 -8.2 38 38 A Q H 3> S+ 0 0 101 1,-0.2 4,-2.9 2,-0.2 -1,-0.3 0.866 101.0 58.4 -70.9 -33.5 -28.5 10.3 -8.7 39 39 A E H S+ 0 0 115 -4,-1.6 4,-1.6 1,-0.2 5,-0.9 0.929 114.3 50.5 -64.3 -40.7 -26.3 6.1 -10.7 42 42 A R H <5S+ 0 0 134 -4,-2.9 4,-0.3 3,-0.2 -1,-0.2 0.889 122.2 33.7 -64.2 -35.9 -23.3 7.4 -8.8 43 43 A F H X5S+ 0 0 10 -4,-2.7 4,-3.7 -5,-0.2 5,-0.3 0.934 122.4 44.7 -84.9 -52.7 -23.1 4.0 -7.0 44 44 A L H X5S+ 0 0 86 -4,-4.8 4,-1.1 -5,-0.3 -3,-0.2 0.988 126.1 32.2 -54.8 -62.8 -24.3 1.7 -9.8 45 45 A S H >X5S+ 0 0 61 -4,-1.6 4,-0.9 -5,-0.4 3,-0.6 0.903 116.0 60.9 -63.9 -35.7 -22.0 3.4 -12.4 46 46 A G H >>S+ 0 0 0 -4,-2.1 4,-1.6 1,-0.2 5,-1.4 0.875 115.1 39.4 -68.5 -34.4 -1.1 -9.0 -8.8 62 62 A G H <5S+ 0 0 15 -4,-1.3 5,-0.2 3,-0.2 -2,-0.2 0.812 119.9 44.6 -85.5 -29.2 -0.8 -11.9 -11.2 63 63 A E H <5S+ 0 0 156 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.659 121.8 40.7 -86.6 -14.8 1.6 -10.2 -13.6 64 64 A T H <5S+ 0 0 56 -4,-1.6 -3,-0.2 -5,-0.2 -2,-0.2 0.875 138.3 5.0 -98.0 -51.9 3.7 -8.9 -10.7 65 65 A F T <5S- 0 0 70 -4,-1.6 -3,-0.2 -5,-0.4 2,-0.2 0.714 111.7-105.5-105.6 -27.9 3.9 -11.8 -8.2 66 66 A G > < - 0 0 24 -5,-1.4 3,-1.6 -6,-0.2 4,-0.4 -0.558 43.6 -52.2 122.9 168.6 2.1 -14.5 -10.2 67 67 A E G >> S+ 0 0 159 1,-0.3 3,-3.1 -5,-0.2 4,-0.9 0.850 114.1 71.8 -43.1 -57.0 -1.2 -16.4 -10.4 68 68 A E G 34 S+ 0 0 176 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.691 98.4 53.4 -46.4 -15.2 -1.6 -17.6 -6.7 69 69 A K G X> S+ 0 0 75 -3,-1.6 4,-1.5 -8,-0.2 3,-0.5 0.696 93.4 70.4 -93.9 -17.9 -2.3 -14.0 -5.7 70 70 A E H <> S+ 0 0 55 -3,-3.1 4,-2.4 -4,-0.4 5,-0.2 0.868 90.2 61.4 -65.3 -34.5 -5.1 -13.5 -8.2 71 71 A A H 3X S+ 0 0 69 -4,-0.9 4,-1.4 1,-0.2 -1,-0.2 0.847 103.0 51.5 -63.2 -29.9 -7.3 -15.9 -6.2 72 72 A I H <> S+ 0 0 82 -3,-0.5 4,-1.2 -4,-0.3 -1,-0.2 0.937 115.4 38.9 -73.7 -44.2 -7.1 -13.5 -3.3 73 73 A F H X S+ 0 0 15 -4,-1.5 4,-1.0 1,-0.2 -2,-0.2 0.777 108.7 65.2 -76.5 -23.3 -8.1 -10.4 -5.3 74 74 A E H >X S+ 0 0 123 -4,-2.4 4,-1.4 -5,-0.2 3,-0.6 0.943 105.4 42.3 -65.1 -43.8 -10.7 -12.5 -7.2 75 75 A G H 3X S+ 0 0 34 -4,-1.4 4,-2.2 1,-0.2 5,-0.2 0.862 105.4 65.1 -70.9 -32.1 -12.8 -13.1 -4.1 76 76 A H H 3X S+ 0 0 36 -4,-1.2 4,-1.0 1,-0.2 -1,-0.2 0.798 103.6 47.8 -62.3 -22.7 -12.3 -9.4 -3.1 77 77 A I H < S+ 0 0 45 -4,-2.2 3,-0.7 2,-0.2 -1,-0.2 0.920 113.9 45.5 -63.2 -41.5 -17.6 -9.3 -2.1 80 80 A L H 3< S+ 0 0 23 -4,-1.0 -2,-0.2 1,-0.2 -1,-0.2 0.933 118.2 41.6 -69.3 -43.3 -17.8 -5.9 -3.7 81 81 A E T 3< S+ 0 0 69 -4,-3.4 -1,-0.2 -5,-0.1 -2,-0.2 0.362 83.7 144.1 -85.1 9.2 -20.1 -7.1 -6.5 82 82 A D <> - 0 0 51 -3,-0.7 4,-1.0 -4,-0.2 5,-0.1 -0.243 46.9-149.2 -49.7 122.6 -22.1 -9.1 -4.0 83 83 A E H > S+ 0 0 144 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.782 96.5 55.1 -66.9 -23.3 -25.7 -8.9 -5.1 84 84 A E H > S+ 0 0 130 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.967 107.2 43.8 -76.1 -53.9 -26.7 -9.1 -1.5 85 85 A L H > S+ 0 0 27 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.728 111.8 61.4 -63.9 -14.3 -24.6 -6.2 -0.1 86 86 A E H X S+ 0 0 40 -4,-1.0 4,-2.5 2,-0.2 -1,-0.2 0.944 102.8 44.9 -77.0 -48.9 -25.9 -4.4 -3.2 87 87 A Q H X S+ 0 0 133 -4,-1.7 4,-2.2 1,-0.2 5,-0.2 0.867 113.7 52.2 -64.2 -33.7 -29.6 -4.6 -2.3 88 88 A E H X S+ 0 0 96 -4,-1.8 4,-2.3 2,-0.2 5,-0.2 0.950 110.4 46.7 -70.0 -44.7 -28.9 -3.6 1.2 89 89 A I H X S+ 0 0 15 -4,-1.6 4,-2.4 -5,-0.2 5,-0.3 0.992 114.1 48.0 -59.2 -58.4 -26.9 -0.5 0.1 90 90 A I H X S+ 0 0 51 -4,-2.5 4,-2.4 1,-0.2 5,-0.4 0.955 111.3 49.6 -45.4 -65.9 -29.6 0.6 -2.4 91 91 A A H X>S+ 0 0 50 -4,-2.2 4,-5.2 1,-0.2 5,-0.6 0.915 110.3 51.0 -42.1 -54.8 -32.5 0.2 0.2 92 92 A L H X5S+ 0 0 32 -4,-2.3 4,-3.3 1,-0.2 6,-0.8 0.971 109.4 49.5 -52.1 -56.3 -30.6 2.2 2.8 93 93 A I H <5S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.910 124.4 31.7 -49.5 -44.7 -30.0 5.1 0.3 94 94 A K H <5S+ 0 0 111 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.841 126.3 41.0 -85.2 -36.0 -33.7 5.0 -0.6 95 95 A D H <5S+ 0 0 116 -4,-5.2 -3,-0.2 -5,-0.4 -2,-0.2 0.867 129.4 27.6 -83.0 -35.7 -35.2 3.9 2.7 96 96 A K S <> - 0 0 11 -72,-0.3 4,-3.2 -2,-0.3 5,-0.5 -0.512 27.9-115.4 -77.0 145.7 -25.8 9.2 0.7 100 100 A A H >5S+ 0 0 0 1,-0.3 4,-1.3 2,-0.2 5,-0.2 0.835 122.1 53.1 -51.3 -25.4 -24.1 6.4 -1.1 101 101 A D H >5S+ 0 0 11 3,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.943 115.9 36.5 -74.6 -47.2 -21.1 7.6 0.9 102 102 A A H >5S+ 0 0 7 -75,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.974 121.6 44.2 -70.0 -55.0 -22.9 7.3 4.2 103 103 A A H X5S+ 0 0 0 -4,-3.2 4,-1.7 1,-0.2 3,-0.4 0.963 113.4 50.9 -56.3 -51.5 -24.9 4.2 3.4 104 104 A A H XX S+ 0 0 76 -4,-2.1 4,-1.5 -3,-0.4 3,-0.7 0.984 107.9 43.0 -58.2 -58.5 -22.7 1.7 7.2 107 107 A V H >X S+ 0 0 20 -4,-1.7 4,-2.0 1,-0.3 3,-0.8 0.960 116.3 48.2 -53.7 -50.4 -22.5 -1.7 5.6 108 108 A I H 3X S+ 0 0 34 -4,-1.7 4,-1.4 -5,-0.3 5,-0.3 0.771 103.9 64.2 -62.9 -20.9 -18.7 -1.6 5.6 109 109 A E H < S+ 0 0 47 -4,-2.5 3,-1.0 1,-0.2 4,-0.3 0.898 105.7 53.4 -63.9 -36.1 -18.4 -7.9 13.0 115 115 A L H >< S+ 0 0 25 -4,-1.2 3,-1.6 -5,-0.3 5,-0.3 0.849 100.1 62.5 -68.1 -27.8 -15.1 -9.6 12.0 116 116 A E H 3< S+ 0 0 117 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.758 94.4 62.8 -67.4 -20.2 -13.5 -8.0 15.1 117 117 A E T << S+ 0 0 147 -3,-1.0 -1,-0.3 -4,-0.7 2,-0.2 0.570 86.8 93.3 -81.5 -5.4 -16.0 -10.0 17.2 118 118 A L S < S- 0 0 82 -3,-1.6 2,-0.8 -4,-0.3 -3,-0.0 -0.607 76.6-135.5 -86.9 148.2 -14.4 -13.2 15.9 119 119 A D S S+ 0 0 164 -2,-0.2 2,-0.3 5,-0.0 -1,-0.1 -0.370 73.7 94.9 -97.4 56.1 -11.7 -14.9 18.0 120 120 A D > - 0 0 83 -2,-0.8 4,-2.2 -5,-0.3 5,-0.2 -0.911 63.5-149.5-149.8 119.0 -9.4 -15.7 15.0 121 121 A E H > S+ 0 0 153 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.728 98.6 60.7 -59.9 -18.1 -6.5 -13.6 13.7 122 122 A Y H > S+ 0 0 155 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.985 110.4 34.3 -75.5 -60.0 -7.2 -14.9 10.2 123 123 A L H > S+ 0 0 45 1,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.839 120.1 56.1 -64.2 -26.9 -10.8 -13.6 9.8 124 124 A K H >X S+ 0 0 115 -4,-2.2 3,-2.7 2,-0.2 4,-1.0 0.987 102.9 49.5 -68.9 -57.8 -9.7 -10.6 11.8 125 125 A E H 3X S+ 0 0 120 -4,-2.0 4,-1.4 1,-0.3 -1,-0.2 0.771 104.8 63.6 -55.2 -15.8 -6.8 -9.6 9.6 126 126 A R H 3X S+ 0 0 97 -4,-1.0 4,-3.0 1,-0.2 -1,-0.3 0.837 90.1 65.5 -75.8 -28.7 -9.5 -9.9 6.9 127 127 A A H X S+ 0 0 7 -4,-3.0 4,-1.4 2,-0.2 3,-0.7 0.944 107.8 51.8 -75.3 -45.5 -12.2 -5.7 3.9 131 131 A R H 3X S+ 0 0 140 -4,-2.7 4,-2.9 1,-0.3 3,-0.4 0.919 103.8 60.2 -56.8 -39.3 -12.0 -2.1 5.2 132 132 A D H 3X S+ 0 0 15 -4,-1.8 4,-1.9 1,-0.2 -1,-0.3 0.886 101.5 53.4 -57.2 -36.0 -9.5 -1.4 2.4 133 133 A I H X S+ 0 0 16 -4,-2.9 4,-2.3 1,-0.2 3,-0.7 0.987 107.6 51.9 -62.4 -56.7 -15.5 5.7 -1.0 139 139 A R H 3<>S+ 0 0 24 -4,-2.5 5,-0.8 1,-0.3 -1,-0.2 0.754 109.5 54.5 -52.6 -20.8 -12.7 7.5 -2.9 140 140 A N H 3<5S+ 0 0 14 -4,-1.4 3,-0.5 -3,-0.3 -1,-0.3 0.882 105.6 49.0 -83.3 -38.1 -14.5 6.4 -6.1 141 141 A I H <<5S+ 0 0 26 -4,-1.8 -2,-0.2 -3,-0.7 -3,-0.1 0.932 119.6 38.1 -67.0 -41.5 -17.9 7.9 -5.2 142 142 A L T <5S- 0 0 67 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.417 105.8-131.3 -87.0 3.5 -16.3 11.2 -4.3 143 143 A G T 5 + 0 0 52 -3,-0.5 -3,-0.2 -5,-0.3 -4,-0.1 0.787 43.6 178.7 53.3 20.9 -13.9 10.7 -7.2 144 144 A L < - 0 0 61 -5,-0.8 -1,-0.1 -6,-0.3 2,-0.1 -0.084 38.4 -86.6 -49.9 156.1 -11.3 11.7 -4.6 145 145 A K - 0 0 173 -3,-0.1 2,-0.4 1,-0.0 -1,-0.1 -0.390 41.6-141.6 -68.1 146.2 -7.8 11.6 -6.0 146 146 A I - 0 0 67 -3,-0.1 2,-0.5 -2,-0.1 -1,-0.0 -0.872 18.3-115.8-108.9 140.7 -6.0 8.2 -5.9 147 147 A I - 0 0 65 -2,-0.4 2,-1.2 1,-0.1 3,-0.2 -0.616 24.3-151.4 -76.5 120.9 -2.3 7.9 -5.1 148 148 A D > + 0 0 109 -2,-0.5 3,-0.7 1,-0.2 -1,-0.1 -0.688 32.2 157.2 -95.2 87.9 -0.5 6.6 -8.3 149 149 A L G > + 0 0 12 -2,-1.2 3,-0.9 1,-0.2 23,-0.4 0.760 69.7 66.6 -81.3 -23.5 2.5 4.7 -6.9 150 150 A S G 3 S+ 0 0 41 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.182 94.4 63.0 -82.0 21.9 2.7 2.5 -10.0 151 151 A A G < + 0 0 63 -3,-0.7 -1,-0.2 21,-0.0 -2,-0.1 -0.016 68.1 140.5-134.0 31.1 3.7 5.7 -12.0 152 152 A I < + 0 0 29 -3,-0.9 3,-0.1 1,-0.1 24,-0.1 -0.430 23.1 177.0 -74.2 150.9 7.0 6.7 -10.3 153 153 A Q + 0 0 167 1,-0.2 2,-0.5 -2,-0.1 -1,-0.1 0.453 61.8 66.4-130.2 -13.0 9.8 8.0 -12.6 154 154 A D S S- 0 0 113 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.944 86.1-117.0-116.4 130.6 12.5 8.9 -10.1 155 155 A E + 0 0 141 -2,-0.5 -140,-0.5 21,-0.1 2,-0.3 -0.457 54.6 146.8 -64.6 124.0 14.3 6.3 -8.0 156 156 A V E -cd 15 176A 18 19,-0.9 21,-1.3 -2,-0.3 22,-0.4 -0.929 49.5 -90.9-149.1 174.0 13.5 7.0 -4.3 157 157 A I E -c 16 0A 4 -142,-2.7 -140,-1.0 -2,-0.3 2,-0.6 -0.587 36.3-127.0 -89.0 155.1 13.0 5.1 -1.0 158 158 A L E +cd 17 179A 2 20,-1.0 22,-2.6 -2,-0.2 2,-0.4 -0.893 29.8 177.1-106.3 120.6 9.5 4.0 -0.0 159 159 A V E +cd 18 180A 2 -142,-1.6 -140,-1.5 -2,-0.6 2,-0.3 -0.975 13.6 140.8-124.0 131.3 8.3 5.1 3.5 160 160 A A E - d 0 181A 6 20,-1.7 22,-1.0 -2,-0.4 3,-0.1 -0.985 59.2-114.4-163.5 152.6 4.9 4.4 4.9 161 161 A A S S- 0 0 48 -142,-0.3 2,-0.3 -2,-0.3 21,-0.2 0.951 97.2 -35.3 -58.4 -41.4 3.2 3.4 8.2 162 162 A D - 0 0 91 19,-0.1 2,-0.4 -3,-0.1 -1,-0.3 -0.956 58.1-132.8-173.2 156.6 2.2 0.2 6.4 163 163 A L - 0 0 14 -2,-0.3 27,-0.2 -3,-0.1 26,-0.1 -0.965 15.5-139.5-124.9 138.6 1.2 -1.1 3.0 164 164 A T > - 0 0 31 -2,-0.4 4,-2.0 1,-0.1 3,-0.5 -0.662 36.2 -99.1 -93.9 151.7 -1.7 -3.5 2.1 165 165 A P H > S+ 0 0 40 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.826 122.7 59.0 -34.5 -45.8 -1.4 -6.3 -0.5 166 166 A S H >> S+ 0 0 11 2,-0.2 4,-1.8 1,-0.2 3,-0.6 0.982 107.2 43.4 -52.7 -62.8 -3.2 -4.0 -3.0 167 167 A E H 3> S+ 0 0 34 -3,-0.5 4,-1.1 1,-0.3 3,-0.2 0.906 118.4 46.4 -51.4 -41.3 -0.5 -1.3 -2.8 168 168 A T H 3< S+ 0 0 3 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.807 108.2 56.9 -72.9 -26.7 2.2 -4.0 -2.9 169 169 A A H << S+ 0 0 1 -4,-2.8 -1,-0.2 -3,-0.6 -2,-0.2 0.788 117.9 32.5 -75.0 -25.2 0.4 -5.7 -5.8 170 170 A Q H < S+ 0 0 30 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.494 92.2 117.3-107.3 -7.0 0.6 -2.5 -7.9 171 171 A L < - 0 0 9 -4,-1.1 2,-0.6 -5,-0.3 -21,-0.1 -0.218 69.1-118.5 -59.3 152.6 3.9 -1.2 -6.5 172 172 A N > - 0 0 43 -23,-0.4 4,-0.8 1,-0.1 3,-0.4 -0.840 22.2-170.3 -98.7 118.2 6.8 -0.9 -9.1 173 173 A L T 4 S+ 0 0 60 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.073 82.1 61.8 -94.9 28.8 9.8 -3.1 -8.3 174 174 A K T 4 S+ 0 0 181 0, 0.0 -1,-0.2 0, 0.0 -19,-0.1 0.507 112.4 30.0-122.6 -17.1 11.9 -1.4 -11.0 175 175 A K T 4 S+ 0 0 86 -3,-0.4 -19,-0.9 -21,-0.1 -2,-0.1 0.493 98.3 94.7-120.4 -11.5 12.0 2.2 -9.7 176 176 A V E < -d 156 0A 25 -4,-0.8 -19,-0.2 -21,-0.2 3,-0.1 -0.482 53.5-164.1 -79.6 154.1 11.7 1.5 -6.0 177 177 A L E - 0 0 57 -21,-1.3 2,-0.3 1,-0.5 -20,-0.2 0.484 65.0 -32.6-116.0 -9.2 15.1 1.4 -4.1 178 178 A G E - 0 0 4 -22,-0.4 -20,-1.0 21,-0.1 -1,-0.5 -0.947 58.0-106.0 169.7 173.0 13.8 -0.3 -0.9 179 179 A F E +de 158 201A 9 21,-0.8 23,-1.6 -2,-0.3 2,-0.5 -0.977 28.4 177.9-128.3 124.0 10.8 -0.6 1.5 180 180 A I E +de 159 202A 4 -22,-2.6 -20,-1.7 -2,-0.4 2,-0.3 -0.971 13.9 154.7-127.1 118.8 10.7 1.1 4.9 181 181 A T E -d 160 0A 1 21,-1.2 24,-1.3 -2,-0.5 2,-0.6 -0.989 45.9-130.0-142.2 150.5 7.6 0.8 7.1 182 182 A D B +G 204 0B 36 -22,-1.0 2,-0.5 -2,-0.3 22,-0.2 -0.256 62.0 132.5 -94.5 50.3 6.9 1.0 10.9 183 183 A A S S- 0 0 17 20,-0.9 5,-0.1 -2,-0.6 22,-0.1 -0.881 73.5-110.3-105.5 127.6 4.9 -2.3 10.9 184 184 A G - 0 0 64 -2,-0.5 19,-0.1 1,-0.2 20,-0.1 0.747 41.4-153.1 -23.0 -43.2 5.6 -4.9 13.7 185 185 A G > + 0 0 9 18,-0.2 3,-0.7 17,-0.1 -1,-0.2 0.246 58.7 119.8 87.3 -20.7 7.1 -7.1 10.9 186 186 A R T 3 S- 0 0 233 1,-0.3 -2,-0.0 17,-0.1 -1,-0.0 0.952 106.6 -9.7 -45.7 -53.9 6.5 -10.5 12.5 187 187 A T T 3 S+ 0 0 109 4,-0.0 2,-0.4 5,-0.0 -1,-0.3 -0.243 93.3 157.0-137.5 45.4 4.3 -11.5 9.6 188 188 A S <> - 0 0 22 -3,-0.7 4,-1.7 1,-0.2 3,-0.2 -0.609 48.1-132.1 -78.1 127.1 4.0 -8.2 7.7 189 189 A H H > S+ 0 0 49 -2,-0.4 4,-1.3 1,-0.2 -1,-0.2 0.859 107.8 62.0 -45.3 -35.1 3.1 -8.7 4.1 190 190 A T H >> S+ 0 0 5 -27,-0.2 4,-2.1 1,-0.2 3,-1.8 0.989 100.1 49.7 -56.9 -62.1 5.9 -6.2 3.4 191 191 A S H 3> S+ 0 0 5 1,-0.3 4,-3.1 -3,-0.2 5,-0.3 0.906 104.6 59.4 -45.1 -46.9 8.7 -8.4 5.0 192 192 A I H 3X S+ 0 0 83 -4,-1.7 4,-2.3 2,-0.2 -1,-0.3 0.872 108.1 46.8 -55.1 -31.4 7.5 -11.3 2.9 193 193 A M H < S+ 0 0 153 -4,-3.1 3,-0.8 -5,-0.3 -1,-0.2 0.952 113.7 41.8 -78.2 -51.6 12.3 -11.7 2.0 196 196 A S H 3< S+ 0 0 91 -4,-2.3 -2,-0.2 -5,-0.3 -3,-0.2 0.886 122.3 42.3 -64.8 -34.8 11.3 -13.4 -1.3 197 197 A L T 3< S- 0 0 62 -4,-2.7 -1,-0.3 -5,-0.3 -2,-0.2 0.484 99.2-142.0 -89.6 0.2 13.0 -10.6 -3.3 198 198 A E < + 0 0 153 -3,-0.8 -3,-0.2 -5,-0.3 -4,-0.1 0.619 51.1 146.7 52.7 6.7 16.0 -10.7 -0.9 199 199 A L - 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