==== 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 AMINOTRANSFERASE 15-JUN-99 1QIS . COMPND 2 MOLECULE: ASPARTATE AMINOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.J.JEFFERY,L.M.GLOSS,G.A.PETSKO,D.RINGE . 396 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17937.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 276 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 5.6 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 . 3 0.8 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 . 23 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 151 38.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.0 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 2 0 0 2 2 0 0 2 2 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 2 0 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 PARALLEL BRIDGES PER LADDER . 0 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 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 5 A M 0 0 193 0, 0.0 3,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -32.2 41.6 -14.9 -13.9 2 6 A F > + 0 0 162 1,-0.2 3,-1.5 2,-0.1 0, 0.0 0.385 360.0 103.1-100.7 3.3 39.4 -16.7 -11.3 3 7 A E T 3 S+ 0 0 156 1,-0.3 -1,-0.2 3,-0.0 0, 0.0 0.791 86.5 39.5 -54.1 -40.9 41.0 -20.2 -11.4 4 8 A N T 3 S+ 0 0 158 -3,-0.3 2,-0.4 2,-0.1 -1,-0.3 0.227 81.4 129.7 -95.7 7.9 43.0 -19.8 -8.2 5 9 A I < - 0 0 117 -3,-1.5 2,-0.3 1,-0.0 -3,-0.1 -0.541 51.1-143.3 -70.2 123.4 40.4 -18.0 -6.2 6 10 A T - 0 0 124 -2,-0.4 2,-0.1 1,-0.1 -2,-0.1 -0.653 22.4-104.6 -86.4 142.8 40.0 -19.7 -2.9 7 11 A A - 0 0 89 -2,-0.3 -1,-0.1 1,-0.1 3,-0.0 -0.437 34.0-116.3 -67.2 141.8 36.6 -20.0 -1.4 8 12 A A - 0 0 90 -2,-0.1 2,-0.2 1,-0.1 -1,-0.1 -0.453 30.8-108.2 -75.7 149.1 35.8 -17.7 1.6 9 13 A P - 0 0 122 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.563 49.8 -93.2 -72.8 147.2 35.1 -19.3 4.9 10 14 A A - 0 0 81 -2,-0.2 6,-0.0 1,-0.1 4,-0.0 -0.279 43.6 -97.1 -65.3 149.6 31.4 -19.0 5.7 11 15 A D > - 0 0 61 1,-0.1 4,-1.9 -3,-0.1 5,-0.4 -0.485 28.8-133.7 -64.3 131.1 30.3 -16.0 7.8 12 16 A P T 4 S+ 0 0 64 0, 0.0 359,-0.3 0, 0.0 -1,-0.1 0.720 101.7 24.7 -60.8 -24.4 29.9 -17.1 11.4 13 17 A I T >> S+ 0 0 11 357,-0.1 3,-1.0 2,-0.1 4,-0.7 0.811 129.5 39.1-103.1 -61.2 26.5 -15.4 11.8 14 18 A L H 3> S+ 0 0 106 1,-0.3 4,-0.7 2,-0.2 3,-0.5 0.766 112.1 56.6 -63.7 -29.9 25.1 -15.2 8.3 15 19 A G H 3X S+ 0 0 7 -4,-1.9 4,-1.6 1,-0.2 -1,-0.3 0.734 95.2 68.5 -73.4 -22.6 26.4 -18.6 7.2 16 20 A L H <> S+ 0 0 12 -3,-1.0 4,-2.5 -5,-0.4 -1,-0.2 0.837 94.4 56.0 -61.3 -38.9 24.5 -20.2 10.1 17 21 A A H X S+ 0 0 31 -4,-0.7 4,-2.2 -3,-0.5 -1,-0.2 0.851 102.5 54.7 -63.8 -37.5 21.2 -19.2 8.4 18 22 A D H < S+ 0 0 119 -4,-0.7 -1,-0.2 2,-0.2 -2,-0.2 0.918 111.6 46.4 -61.4 -43.0 22.2 -21.2 5.2 19 23 A L H < S+ 0 0 76 -4,-1.6 4,-0.3 1,-0.2 -2,-0.2 0.944 110.9 48.9 -62.2 -54.4 22.7 -24.2 7.4 20 24 A F H >< S+ 0 0 26 -4,-2.5 2,-1.6 1,-0.3 3,-1.2 0.877 107.1 59.1 -54.8 -40.7 19.5 -24.0 9.4 21 25 A R T 3< S+ 0 0 188 -4,-2.2 -1,-0.3 1,-0.2 3,-0.1 -0.591 109.7 41.9 -89.9 71.3 17.6 -23.5 6.1 22 26 A A T 3 S+ 0 0 73 -2,-1.6 2,-0.7 1,-0.3 -1,-0.2 0.081 82.2 113.6 172.1 -15.6 18.8 -26.9 4.8 23 27 A D < - 0 0 22 -3,-1.2 -1,-0.3 -4,-0.3 5,-0.1 -0.767 49.9-165.5 -77.5 113.3 18.4 -28.8 8.0 24 28 A E + 0 0 182 -2,-0.7 -1,-0.2 -3,-0.1 -4,-0.0 0.603 51.2 117.5 -74.8 -16.7 15.6 -31.2 7.0 25 29 A R > - 0 0 91 1,-0.1 3,-0.8 2,-0.1 -3,-0.1 -0.286 63.5-139.0 -56.8 136.6 15.1 -32.0 10.7 26 30 A P T 3 S+ 0 0 133 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.941 90.9 43.7 -64.2 -52.7 11.6 -31.0 12.0 27 31 A G T 3 S+ 0 0 60 2,-0.0 -2,-0.1 360,-0.0 0, 0.0 0.033 75.3 148.5 -89.7 31.3 12.3 -29.5 15.5 28 32 A K < - 0 0 56 -3,-0.8 2,-0.4 -5,-0.1 339,-0.2 -0.257 32.6-151.6 -63.8 148.6 15.3 -27.3 14.7 29 33 A I E -a 367 0A 14 337,-2.7 339,-2.9 336,-0.1 2,-0.7 -0.988 3.1-146.5-126.2 129.9 15.6 -24.1 16.7 30 34 A N E +a 368 0A 32 -2,-0.4 339,-0.1 349,-0.2 337,-0.1 -0.863 34.3 151.5-102.7 106.7 17.4 -21.0 15.4 31 35 A L + 0 0 0 337,-2.6 345,-1.6 -2,-0.7 339,-0.5 -0.089 53.2 91.2-119.1 28.0 19.2 -19.0 18.1 32 36 A G + 0 0 0 337,-0.2 338,-0.2 343,-0.2 -18,-0.1 0.886 67.3 47.6 -88.4 -91.3 21.8 -17.6 15.7 33 37 A I S S- 0 0 50 -20,-0.2 2,-2.2 1,-0.1 -1,-0.1 -0.183 86.3-107.8 -61.0 144.5 21.3 -14.3 13.9 34 38 A G + 0 0 7 -3,-0.0 2,-0.4 314,-0.0 -1,-0.1 -0.351 69.6 131.8 -75.5 64.5 20.1 -11.3 15.9 35 39 A V - 0 0 30 -2,-2.2 2,-0.2 312,-0.1 211,-0.1 -0.905 56.2-117.6-118.8 135.4 16.6 -11.0 14.7 36 40 A Y - 0 0 22 -2,-0.4 2,-0.4 210,-0.1 343,-0.1 -0.538 26.3-168.3 -72.4 140.3 13.6 -10.6 17.0 37 41 A K - 0 0 50 341,-1.2 6,-0.2 -2,-0.2 2,-0.1 -0.959 14.3-135.3-126.3 144.4 10.9 -13.3 17.1 38 42 A D > - 0 0 31 4,-2.7 3,-2.9 -2,-0.4 4,-0.1 -0.342 45.7 -78.2 -89.1-179.8 7.5 -12.9 18.8 39 43 A E T 3 S+ 0 0 81 1,-0.3 344,-0.3 2,-0.1 -1,-0.0 0.665 132.7 54.0 -54.1 -17.7 5.8 -15.5 21.0 40 44 A T T 3 S- 0 0 97 2,-0.2 -1,-0.3 341,-0.1 3,-0.1 0.374 119.0-109.0 -99.0 2.0 4.8 -17.5 17.9 41 45 A G S < S+ 0 0 32 -3,-2.9 2,-0.3 1,-0.3 -2,-0.1 0.746 79.2 122.9 77.8 22.9 8.4 -17.7 16.6 42 46 A K - 0 0 115 -4,-0.1 -4,-2.7 2,-0.0 -1,-0.3 -0.770 59.6-138.7-111.4 161.3 7.7 -15.2 13.7 43 47 A T - 0 0 58 -2,-0.3 -6,-0.1 -6,-0.2 3,-0.0 -0.804 34.1-168.4-120.2 80.6 9.4 -11.9 12.8 44 48 A P - 0 0 52 0, 0.0 2,-0.4 0, 0.0 -8,-0.1 -0.248 29.4-105.7 -71.7 156.9 6.4 -9.7 11.8 45 49 A V - 0 0 70 1,-0.1 204,-0.1 205,-0.0 205,-0.1 -0.739 51.4-105.2 -76.2 131.0 6.6 -6.4 10.1 46 50 A L > - 0 0 15 -2,-0.4 4,-2.4 202,-0.4 5,-0.1 -0.232 18.5-126.5 -58.6 149.2 5.7 -3.9 12.9 47 51 A T H > S+ 0 0 81 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.925 112.4 53.3 -64.8 -42.2 2.2 -2.4 12.8 48 52 A S H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.868 110.7 49.5 -59.2 -37.2 3.6 1.2 12.9 49 53 A V H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.920 108.3 50.4 -67.9 -46.3 5.8 0.2 9.9 50 54 A K H X S+ 0 0 124 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.899 111.3 51.1 -57.7 -43.1 2.8 -1.3 7.9 51 55 A K H X S+ 0 0 119 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.914 109.7 48.1 -61.8 -45.9 0.9 2.0 8.6 52 56 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.893 110.0 53.4 -63.8 -36.9 3.8 4.2 7.3 53 57 A E H X S+ 0 0 44 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.862 107.0 50.8 -64.7 -37.5 4.2 2.0 4.2 54 58 A Q H X S+ 0 0 99 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.946 110.3 51.2 -63.6 -46.5 0.5 2.4 3.4 55 59 A Y H X S+ 0 0 123 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.895 110.7 47.4 -56.8 -43.8 1.0 6.2 3.8 56 60 A L H X S+ 0 0 11 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.900 108.0 55.3 -67.5 -39.2 4.1 6.1 1.4 57 61 A L H < S+ 0 0 137 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.887 115.3 39.8 -60.7 -38.7 2.2 4.1 -1.2 58 62 A E H < S+ 0 0 131 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.841 124.5 36.7 -78.6 -34.4 -0.6 6.7 -1.2 59 63 A N H < S+ 0 0 90 -4,-2.4 2,-0.3 -5,-0.2 -2,-0.2 0.615 84.0 101.3 -99.0 -15.6 1.7 9.8 -1.0 60 64 A E < + 0 0 68 -4,-2.6 3,-0.1 -5,-0.1 -4,-0.0 -0.589 35.1 174.7 -73.1 131.9 4.9 9.2 -3.0 61 66 A T + 0 0 144 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.503 63.2 22.7-114.0 -6.5 4.9 10.9 -6.4 62 67 A T - 0 0 92 2,-0.1 -1,-0.2 1,-0.0 0, 0.0 -0.974 46.2-152.6-155.8 157.1 8.4 10.1 -7.5 63 68 A K + 0 0 159 -2,-0.3 3,-0.1 -3,-0.1 225,-0.1 -0.014 47.7 151.8-116.8 23.6 11.4 7.7 -7.0 64 69 A N - 0 0 118 1,-0.1 -2,-0.1 0, 0.0 0, 0.0 -0.241 57.9 -81.5 -56.2 141.9 13.9 10.4 -8.1 65 70 A Y - 0 0 184 1,-0.1 -1,-0.1 222,-0.0 2,-0.1 -0.072 40.8-132.6 -45.6 138.3 17.3 10.0 -6.5 66 71 A L - 0 0 46 220,-0.3 5,-0.1 1,-0.2 2,-0.1 -0.381 37.7 -88.6 -81.6 170.4 17.9 11.2 -2.9 67 72 A G > - 0 0 44 3,-0.4 3,-2.3 -2,-0.1 -1,-0.2 -0.366 47.6 -94.7 -73.4 166.8 21.0 13.3 -2.3 68 73 A I T 3 S+ 0 0 48 1,-0.3 -1,-0.1 217,-0.2 -2,-0.1 0.839 128.1 46.9 -51.7 -38.4 24.1 11.5 -1.3 69 74 A D T 3 S- 0 0 45 1,-0.2 30,-2.1 29,-0.1 -1,-0.3 0.387 107.5-138.3 -87.2 2.9 23.3 12.0 2.4 70 75 A G < + 0 0 7 -3,-2.3 -3,-0.4 28,-0.2 -1,-0.2 -0.329 53.4 3.4 84.0-158.4 19.7 10.9 2.1 71 76 A I >> - 0 0 20 1,-0.1 4,-1.7 -5,-0.1 3,-0.8 -0.560 58.3-147.7 -75.2 115.9 16.4 12.2 3.6 72 77 A P H 3> S+ 0 0 80 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.842 97.7 52.3 -50.8 -43.1 17.0 15.4 5.6 73 78 A E H 3> S+ 0 0 81 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.827 105.4 56.9 -64.4 -36.6 14.2 14.7 8.1 74 79 A F H <> S+ 0 0 1 -3,-0.8 4,-2.0 2,-0.2 -1,-0.2 0.939 108.1 47.1 -59.8 -46.2 15.7 11.3 8.7 75 80 A G H X S+ 0 0 11 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.883 112.8 48.4 -62.3 -42.6 19.0 12.9 9.6 76 81 A R H X S+ 0 0 141 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.917 112.1 47.9 -64.6 -47.0 17.4 15.4 12.0 77 82 A C H X S+ 0 0 22 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.864 110.3 54.5 -61.9 -37.0 15.3 12.7 13.7 78 83 A T H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.930 106.2 50.3 -63.4 -46.7 18.4 10.6 14.1 79 84 A Q H X>S+ 0 0 25 -4,-2.1 4,-2.8 1,-0.2 5,-0.6 0.859 110.1 50.6 -62.3 -36.3 20.4 13.3 15.8 80 85 A E H X5S+ 0 0 81 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.876 110.0 49.5 -67.4 -42.3 17.5 13.9 18.3 81 86 A L H <5S+ 0 0 3 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.922 118.9 39.9 -61.0 -43.2 17.3 10.3 19.2 82 87 A L H <5S+ 0 0 2 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.935 132.2 16.9 -71.8 -50.3 21.1 10.1 19.7 83 88 A F H <5S- 0 0 13 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.1 0.640 110.3 -97.7-102.1 -19.6 21.9 13.4 21.5 84 89 A G ><< - 0 0 4 -4,-1.3 3,-1.2 -5,-0.6 -1,-0.2 -0.137 34.2 -84.1 110.1 150.1 18.6 14.6 22.8 85 90 A K T 3 S+ 0 0 128 1,-0.3 -1,-0.1 -5,-0.1 -4,-0.1 0.896 125.4 33.1 -55.7 -52.8 16.1 17.1 21.6 86 91 A G T 3 S+ 0 0 61 -3,-0.1 -1,-0.3 -6,-0.1 -2,-0.1 0.134 87.0 156.4 -98.4 25.2 17.7 20.3 23.0 87 92 A S <> - 0 0 20 -3,-1.2 4,-2.4 1,-0.1 3,-0.4 -0.117 47.7-137.6 -54.7 136.9 21.3 19.1 22.5 88 93 A A H > S+ 0 0 57 1,-0.2 4,-2.6 2,-0.2 6,-0.2 0.849 106.0 61.4 -61.9 -35.8 24.1 21.7 22.2 89 94 A L H 4>S+ 0 0 9 2,-0.2 5,-2.0 1,-0.2 6,-0.7 0.846 108.8 42.5 -57.6 -38.7 25.5 19.5 19.4 90 95 A I H >45S+ 0 0 42 -3,-0.4 3,-1.1 3,-0.2 -2,-0.2 0.916 115.3 48.5 -74.5 -43.5 22.3 20.1 17.5 91 96 A N H 3<5S+ 0 0 107 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.781 112.4 48.1 -69.8 -27.1 22.0 23.8 18.3 92 97 A D T 3<5S- 0 0 95 -4,-2.6 173,-0.4 -5,-0.2 -1,-0.2 0.412 107.2-124.5 -94.9 4.1 25.7 24.5 17.4 93 98 A K T < 5 + 0 0 141 -3,-1.1 -3,-0.2 -5,-0.2 175,-0.1 0.855 65.8 138.9 55.1 43.1 25.4 22.6 14.0 94 99 A R < + 0 0 37 -5,-2.0 168,-2.0 -6,-0.2 2,-0.4 0.562 50.2 68.0 -92.1 -9.8 28.3 20.5 14.9 95 100 A A E -B 261 0B 7 -6,-0.7 2,-0.4 166,-0.2 166,-0.2 -0.889 54.3-173.0-119.0 141.2 26.9 17.2 13.6 96 101 A R E -B 260 0B 66 164,-2.3 164,-2.9 -2,-0.4 2,-0.4 -1.000 12.3-156.8-130.4 132.5 26.1 16.0 10.1 97 102 A T E -B 259 0B 12 -2,-0.4 2,-0.5 162,-0.2 162,-0.2 -0.908 5.4-161.6-116.2 131.7 24.3 12.7 9.4 98 103 A A E -B 258 0B 0 160,-2.4 160,-2.4 -2,-0.4 2,-0.4 -0.950 23.4-129.0-108.7 130.2 24.4 10.6 6.2 99 104 A Q E -B 257 0B 3 -30,-2.1 158,-0.3 -2,-0.5 156,-0.0 -0.710 38.9-174.5 -73.5 132.7 21.6 8.1 5.8 100 105 A T E -B 256 0B 0 156,-2.3 2,-2.0 -2,-0.4 156,-1.8 -0.822 38.8 -90.6-132.3 163.4 23.3 4.7 5.0 101 106 A P E > S-B 255 0B 31 0, 0.0 4,-1.2 0, 0.0 154,-0.3 -0.549 93.5 -49.4 -75.4 84.2 22.4 1.1 4.0 102 107 A G H > S- 0 0 0 -2,-2.0 4,-1.3 152,-0.5 154,-0.3 -0.060 79.6 -65.3 78.7 176.7 22.2 -0.2 7.5 103 108 A G H > S+ 0 0 7 152,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.774 134.3 58.1 -69.8 -28.7 24.6 0.1 10.5 104 109 A T H > S+ 0 0 46 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.928 104.6 49.9 -66.9 -46.0 27.1 -1.9 8.5 105 110 A G H X S+ 0 0 13 -4,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.849 109.4 53.0 -59.4 -36.1 27.0 0.6 5.7 106 111 A A H X S+ 0 0 0 -4,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.876 109.0 47.9 -67.2 -40.5 27.6 3.3 8.3 107 112 A L H X S+ 0 0 1 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.903 112.9 48.9 -66.0 -41.4 30.6 1.6 9.7 108 113 A R H X S+ 0 0 86 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.911 111.4 49.1 -64.3 -42.6 32.1 1.0 6.2 109 114 A V H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.914 112.1 48.9 -63.0 -40.7 31.5 4.7 5.3 110 115 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.919 112.5 48.8 -64.9 -41.8 33.2 5.8 8.5 111 116 A A H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.929 112.3 46.3 -63.2 -50.7 36.1 3.5 7.8 112 117 A D H X S+ 0 0 37 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.886 114.1 49.3 -57.5 -46.3 36.6 4.6 4.2 113 118 A F H X S+ 0 0 14 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.905 113.9 45.5 -59.6 -46.0 36.3 8.3 5.2 114 119 A L H X S+ 0 0 1 -4,-2.4 4,-1.6 -5,-0.2 6,-0.4 0.921 113.0 50.0 -65.7 -44.2 38.9 7.8 8.1 115 120 A A H < S+ 0 0 40 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.890 119.8 35.7 -61.7 -41.8 41.3 5.8 5.9 116 121 A K H < S+ 0 0 93 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.734 127.1 31.7 -90.6 -16.2 41.3 8.4 3.1 117 122 A N H < S+ 0 0 59 -4,-2.1 2,-0.2 -5,-0.2 -3,-0.2 0.421 111.6 47.3-122.8 -4.2 41.0 11.7 5.0 118 123 A T S < S- 0 0 58 -4,-1.6 -4,-0.0 -5,-0.2 0, 0.0 -0.775 79.4-109.9-130.7 179.7 42.8 11.3 8.3 119 124 A S S S+ 0 0 97 -2,-0.2 -4,-0.1 53,-0.0 -5,-0.1 0.335 72.0 130.1 -90.9 5.2 46.0 10.0 9.8 120 125 A V + 0 0 16 -6,-0.4 -2,-0.2 1,-0.1 53,-0.1 -0.335 17.0 154.5 -64.9 135.3 44.1 7.0 11.5 121 126 A K + 0 0 101 1,-0.2 22,-2.5 51,-0.2 2,-0.4 0.423 58.8 57.4-134.7 -10.3 45.7 3.6 10.9 122 129 A R E -c 143 0B 68 50,-0.2 52,-2.5 20,-0.2 2,-0.4 -0.981 53.4-169.9-135.1 134.0 44.4 1.6 13.9 123 133 A V E -cd 144 174B 0 20,-2.9 22,-2.1 -2,-0.4 2,-0.5 -0.980 16.0-145.0-122.2 129.5 41.0 0.9 15.3 124 134 A W E -cd 145 175B 3 50,-2.8 52,-3.3 -2,-0.4 2,-0.3 -0.835 19.7-178.5 -96.7 127.9 40.5 -0.7 18.8 125 135 A V E -c 146 0B 6 20,-2.4 22,-2.2 -2,-0.5 4,-0.1 -0.919 30.0-102.4-124.4 147.1 37.6 -3.2 19.2 126 136 A S E -c 147 0B 1 -2,-0.3 22,-0.2 50,-0.2 23,-0.1 -0.232 41.4 -96.4 -67.7 157.5 36.5 -5.0 22.4 127 137 A N E S+c 148 0B 78 20,-1.7 23,-1.5 1,-0.1 22,-0.7 -0.972 114.1 24.5-117.4 109.9 37.3 -8.7 23.0 128 138 A P S S+ 0 0 29 0, 0.0 2,-0.3 0, 0.0 57,-0.2 0.650 91.4 156.4 -86.6 173.8 34.9 -10.2 22.2 129 139 A S - 0 0 18 -2,-0.1 -4,-0.0 -4,-0.1 -2,-0.0 -0.867 54.8 -58.7-146.4 175.9 33.0 -8.1 19.6 130 140 A W > - 0 0 43 53,-0.4 3,-2.0 -2,-0.3 4,-0.4 -0.519 54.9-128.4 -58.8 124.5 30.5 -8.4 16.7 131 141 A P T 3> S+ 0 0 58 0, 0.0 4,-0.6 0, 0.0 3,-0.4 0.788 103.1 60.4 -48.5 -34.0 32.4 -10.7 14.3 132 142 A N H 3> S+ 0 0 35 1,-0.2 4,-2.0 2,-0.1 5,-0.2 0.532 82.3 82.4 -77.4 -6.6 32.0 -8.4 11.3 133 143 A H H <> S+ 0 0 1 -3,-2.0 4,-2.3 2,-0.2 5,-0.2 0.952 92.8 45.4 -61.2 -50.2 33.8 -5.4 12.9 134 144 A K H > S+ 0 0 98 -3,-0.4 4,-3.1 -4,-0.4 5,-0.2 0.912 112.1 53.8 -57.7 -45.6 37.3 -6.6 12.0 135 145 A S H X S+ 0 0 63 -4,-0.6 4,-1.5 2,-0.2 -1,-0.2 0.889 108.7 46.9 -58.4 -45.6 36.2 -7.4 8.5 136 146 A V H X S+ 0 0 9 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.953 116.5 43.8 -66.2 -47.1 34.7 -3.9 7.8 137 147 A F H ><>S+ 0 0 0 -4,-2.3 5,-2.3 1,-0.2 3,-0.8 0.908 111.0 52.7 -67.5 -41.0 37.8 -2.1 9.1 138 148 A N H ><5S+ 0 0 59 -4,-3.1 3,-1.4 1,-0.2 -1,-0.2 0.848 103.0 61.7 -62.4 -33.6 40.3 -4.3 7.4 139 149 A S H 3<5S+ 0 0 72 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.810 104.0 47.2 -59.2 -36.0 38.4 -3.7 4.1 140 150 A A T <<5S- 0 0 18 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.387 125.5-105.0 -84.2 -1.5 39.2 0.0 4.4 141 151 A G T < 5S+ 0 0 65 -3,-1.4 2,-0.3 1,-0.3 -3,-0.2 0.710 77.8 130.1 85.3 23.6 42.8 -0.9 5.1 142 152 A L < - 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0 0 8 -2,-0.2 4,-1.1 -341,-0.1 3,-0.4 -0.895 47.3-102.9-140.8 167.0 9.5 -18.8 23.0 382 394 A P T 4 S+ 0 0 65 0, 0.0 4,-0.5 0, 0.0 -342,-0.1 0.740 120.7 57.4 -67.1 -21.7 7.6 -20.8 25.8 383 395 A D T 4 S+ 0 0 137 -344,-0.3 3,-0.1 1,-0.2 -343,-0.1 0.836 114.8 32.2 -76.6 -39.4 7.0 -23.5 23.2 384 396 A N T > S+ 0 0 32 -3,-0.4 4,-1.7 1,-0.1 5,-0.2 0.453 95.9 91.2 -99.5 2.0 10.6 -24.2 22.3 385 397 A M H X S+ 0 0 4 -4,-1.1 4,-2.4 1,-0.2 5,-0.2 0.897 86.0 47.5 -64.0 -42.2 12.0 -23.4 25.7 386 398 A A H > S+ 0 0 35 -4,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.947 113.3 43.2 -67.9 -50.6 11.8 -27.0 27.0 387 399 A P H > S+ 0 0 64 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.856 116.1 51.7 -63.7 -31.9 13.4 -28.9 24.0 388 400 A L H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.947 111.1 45.2 -67.9 -46.7 16.1 -26.2 23.8 389 401 A C H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.814 111.2 54.8 -68.0 -28.3 16.9 -26.5 27.6 390 402 A E H X S+ 0 0 101 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.911 107.4 49.7 -68.9 -42.2 16.9 -30.3 27.3 391 403 A A H X S+ 0 0 4 -4,-2.0 4,-0.8 2,-0.2 -2,-0.2 0.923 111.5 49.4 -61.8 -45.5 19.5 -30.1 24.5 392 404 A I H >X S+ 0 0 4 -4,-2.2 3,-1.3 1,-0.2 4,-1.0 0.932 108.6 49.6 -62.6 -49.0 21.7 -27.8 26.5 393 405 A V H >< S+ 0 0 37 -4,-2.3 3,-0.5 1,-0.3 -1,-0.2 0.878 107.5 59.1 -60.9 -31.7 21.7 -29.8 29.7 394 407 A A H 3< S+ 0 0 44 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.704 106.3 45.1 -69.0 -23.1 22.6 -32.8 27.5 395 408 A V H << 0 0 10 -3,-1.3 -1,-0.2 -4,-0.8 -2,-0.2 0.596 360.0 360.0 -96.9 -7.6 25.8 -31.3 26.1 396 409 A L << 0 0 82 -4,-1.0 -43,-0.0 -3,-0.5 -3,-0.0 -0.338 360.0 360.0 -73.8 360.0 27.1 -30.0 29.5