==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 18-APR-01 1IGW . COMPND 2 MOLECULE: ISOCITRATE LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR K.L.BRITTON,I.S.B.ABEYSINGHE,P.J.BAKER,V.BARYNIN,P.DIEHL, . 1628 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53153.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1193 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 156 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 2.1 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 . 4 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 5 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 97 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 184 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 634 38.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 44 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 5 1 3 6 7 2 2 11 1 2 13 0 0 1 4 3 0 0 4 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 7 9 9 7 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 . 5 7 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 0 4 0 0 0 4 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 K 0 0 167 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 154.6 10.4 -3.0 -4.6 2 3 A T > - 0 0 61 1,-0.1 4,-3.0 4,-0.0 5,-0.2 -0.354 360.0-119.8 -76.2 156.2 12.6 -5.3 -6.6 3 4 A R H > S+ 0 0 39 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.979 115.9 43.1 -58.2 -56.9 14.5 -4.3 -9.7 4 5 A T H > S+ 0 0 88 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.913 115.1 50.5 -56.7 -44.2 12.7 -6.9 -11.9 5 6 A Q H > S+ 0 0 95 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.903 110.6 49.4 -61.0 -42.1 9.4 -6.0 -10.3 6 7 A Q H X S+ 0 0 19 -4,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.860 108.6 53.7 -63.9 -36.5 10.1 -2.3 -10.9 7 8 A I H X S+ 0 0 24 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.907 109.9 47.8 -64.7 -39.4 10.9 -3.1 -14.5 8 9 A E H X S+ 0 0 113 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.885 107.5 53.5 -70.6 -40.2 7.6 -5.0 -15.0 9 10 A E H X S+ 0 0 90 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.861 111.3 49.1 -62.7 -34.1 5.5 -2.2 -13.4 10 11 A L H X S+ 0 0 10 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.936 107.8 51.4 -71.3 -46.9 7.1 0.2 -15.9 11 12 A Q H < S+ 0 0 107 -4,-2.3 4,-0.4 1,-0.2 3,-0.3 0.949 113.4 46.8 -55.9 -47.3 6.5 -2.0 -18.9 12 13 A K H >< S+ 0 0 153 -4,-2.4 3,-1.5 1,-0.2 4,-0.3 0.857 108.3 53.7 -61.6 -42.0 2.8 -2.3 -18.0 13 14 A E H >< S+ 0 0 71 -4,-1.9 3,-1.5 1,-0.3 6,-0.3 0.832 99.9 62.2 -65.2 -30.8 2.4 1.4 -17.3 14 15 A W T 3< S+ 0 0 51 -4,-1.9 -1,-0.3 -3,-0.3 -2,-0.2 0.608 97.9 59.0 -70.5 -7.4 3.7 2.3 -20.7 15 16 A T T < S+ 0 0 106 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.552 86.4 103.3 -93.1 -8.9 0.7 0.3 -22.1 16 17 A Q S X S- 0 0 103 -3,-1.5 3,-2.2 -4,-0.3 4,-0.2 -0.334 88.1-106.8 -73.7 154.7 -1.8 2.6 -20.4 17 18 A P G > S+ 0 0 89 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.717 112.1 74.2 -50.7 -28.4 -3.7 5.3 -22.2 18 19 A R G 3 S+ 0 0 29 1,-0.3 -4,-0.1 -5,-0.2 -5,-0.0 0.845 103.6 40.6 -57.0 -32.6 -1.6 8.1 -20.6 19 20 A W G X S+ 0 0 11 -3,-2.2 3,-1.8 -6,-0.3 -1,-0.3 0.221 77.6 138.4-103.4 15.0 1.2 7.1 -23.0 20 21 A E T < S+ 0 0 161 -3,-1.4 3,-0.1 1,-0.3 -5,-0.1 -0.415 80.5 7.1 -62.7 126.9 -0.6 6.4 -26.3 21 22 A G T 3 S+ 0 0 59 1,-0.3 2,-0.5 -2,-0.2 -1,-0.3 0.395 96.0 127.7 84.9 -3.4 1.4 7.9 -29.1 22 23 A I < - 0 0 25 -3,-1.8 2,-0.4 256,-0.1 -1,-0.3 -0.759 48.9-146.3 -89.7 128.5 4.4 8.8 -27.0 23 24 A T - 0 0 66 254,-4.4 -3,-0.0 -2,-0.5 0, 0.0 -0.781 14.7-174.9 -95.9 141.6 7.8 7.5 -28.3 24 25 A R - 0 0 35 -2,-0.4 254,-0.0 2,-0.1 -2,-0.0 -0.960 14.9-158.6-132.4 112.1 10.6 6.5 -25.9 25 26 A P S S+ 0 0 61 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 0.176 73.5 62.3 -75.8 19.7 13.9 5.5 -27.4 26 27 A Y S S- 0 0 18 1202,-0.1 2,-0.2 3,-0.0 -2,-0.1 -0.901 80.2-110.0-138.9 170.7 14.9 3.5 -24.3 27 28 A S > - 0 0 45 -2,-0.3 4,-1.7 1,-0.1 3,-0.3 -0.575 26.7-113.9 -99.1 165.6 13.8 0.5 -22.3 28 29 A A H > S+ 0 0 3 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.881 118.9 59.2 -61.0 -40.0 12.2 0.2 -18.9 29 30 A E H > S+ 0 0 130 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.878 102.8 51.8 -57.4 -39.7 15.3 -1.6 -17.8 30 31 A D H > S+ 0 0 46 -3,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.913 110.2 49.2 -63.3 -46.0 17.3 1.5 -18.8 31 32 A V H >< S+ 0 0 0 -4,-1.7 3,-1.3 1,-0.2 -2,-0.2 0.957 110.9 49.1 -58.4 -50.1 15.0 3.6 -16.6 32 33 A V H >X S+ 0 0 0 -4,-2.8 3,-1.5 1,-0.3 4,-0.5 0.819 101.3 62.6 -62.6 -34.4 15.3 1.4 -13.6 33 34 A K H 3< S+ 0 0 55 -4,-1.9 -1,-0.3 1,-0.3 917,-0.2 0.729 103.4 50.6 -68.0 -19.0 19.1 1.1 -13.6 34 35 A L T << S+ 0 0 0 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.334 92.3 79.5 -94.4 -2.4 19.3 4.9 -13.0 35 36 A R T <4 S- 0 0 25 -3,-1.5 3,-0.1 -4,-0.2 -2,-0.1 0.876 82.2-139.4 -75.3 -43.8 17.0 5.0 -10.0 36 37 A G < - 0 0 1 -4,-0.5 908,-0.2 908,-0.2 -1,-0.1 -0.316 38.8 -73.3 100.9 176.3 19.0 3.8 -7.1 37 38 A S S S+ 0 0 35 906,-0.2 2,-0.4 1,-0.1 -1,-0.1 0.699 122.7 43.9 -80.9 -19.8 17.7 1.5 -4.3 38 39 A V - 0 0 28 -3,-0.1 -1,-0.1 902,-0.1 905,-0.0 -0.992 64.6-172.3-126.0 128.2 15.6 4.3 -2.8 39 40 A N - 0 0 52 -2,-0.4 -3,-0.1 -3,-0.1 -4,-0.0 -0.947 25.1-132.6-124.3 103.7 13.5 6.7 -4.9 40 41 A P - 0 0 22 0, 0.0 2,-0.1 0, 0.0 814,-0.0 -0.259 24.8-108.8 -55.3 142.1 12.0 9.6 -2.8 41 42 A E - 0 0 106 1,-0.1 2,-0.4 811,-0.0 814,-0.2 -0.405 20.8-159.7 -72.3 145.4 8.4 10.3 -3.2 42 43 A C > + 0 0 16 1,-0.2 4,-2.1 177,-0.2 3,-0.3 -0.682 17.2 174.4-125.5 71.0 7.5 13.6 -5.0 43 44 A T H > S+ 0 0 29 -2,-0.4 4,-2.1 810,-0.2 5,-0.2 0.840 73.7 46.3 -48.4 -54.7 3.9 14.0 -3.8 44 45 A L H > S+ 0 0 27 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.857 111.2 52.5 -62.9 -36.0 3.1 17.4 -5.2 45 46 A A H > S+ 0 0 1 130,-0.3 4,-2.4 -3,-0.3 5,-0.2 0.926 110.4 49.1 -65.7 -41.7 4.6 16.5 -8.7 46 47 A Q H X S+ 0 0 64 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.922 114.4 43.8 -61.0 -49.1 2.4 13.4 -8.8 47 48 A L H X S+ 0 0 73 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.870 113.9 51.0 -63.8 -43.1 -0.8 15.2 -7.9 48 49 A G H X S+ 0 0 9 -4,-2.3 4,-2.3 -5,-0.2 5,-0.2 0.912 112.2 46.2 -63.2 -44.3 -0.0 18.1 -10.2 49 50 A A H X S+ 0 0 2 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.879 112.8 48.9 -64.5 -45.5 0.6 15.8 -13.2 50 51 A A H X S+ 0 0 40 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.920 115.4 45.3 -62.1 -43.0 -2.5 13.7 -12.6 51 52 A K H X S+ 0 0 32 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.850 110.1 51.4 -70.0 -40.4 -4.7 16.8 -12.2 52 53 A M H X S+ 0 0 3 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.929 111.2 50.6 -64.7 -40.3 -3.3 18.7 -15.3 53 54 A W H X S+ 0 0 62 -4,-2.0 4,-0.9 1,-0.2 3,-0.5 0.951 110.6 47.5 -62.8 -48.9 -3.9 15.6 -17.4 54 55 A R H ><>S+ 0 0 107 -4,-2.0 5,-2.0 1,-0.2 3,-0.6 0.866 110.2 52.9 -60.1 -39.6 -7.5 15.3 -16.2 55 56 A L H ><>S+ 0 0 19 -4,-2.2 5,-1.0 1,-0.2 3,-0.6 0.802 109.2 49.5 -65.5 -30.6 -8.2 19.0 -16.8 56 57 A L H 3<5S+ 0 0 12 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.607 110.9 52.5 -82.0 -15.6 -6.9 18.6 -20.4 57 58 A H T <<5S- 0 0 96 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.1 -0.274 136.5 -53.0-119.1 47.4 -9.1 15.6 -20.9 58 59 A G T < 5S+ 0 0 71 -3,-0.6 -3,-0.2 5,-0.1 -2,-0.1 0.256 111.6 89.4 110.0 -12.7 -12.6 16.8 -19.9 59 60 A E T < + 0 0 125 -5,-2.0 -4,-0.2 -8,-0.1 -3,-0.1 0.455 54.1 107.1-100.0 -0.4 -12.5 18.2 -16.4 60 61 A S S S- 0 0 12 1,-0.1 4,-1.8 50,-0.0 5,-0.1 -0.917 78.0-121.4-135.3 155.6 5.3 35.1 -6.6 73 74 A G H > S+ 0 0 2 -2,-0.3 4,-2.4 1253,-0.3 -1,-0.1 0.881 115.5 56.0 -60.5 -37.1 3.5 32.5 -4.5 74 75 A G H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.910 103.0 52.9 -61.3 -43.5 1.1 35.2 -3.5 75 76 A Q H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.950 110.5 48.3 -57.8 -44.2 0.2 36.0 -7.1 76 77 A A H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.896 107.1 57.7 -62.1 -40.6 -0.5 32.3 -7.6 77 78 A L H X S+ 0 0 1 -4,-2.4 4,-2.1 1,-0.2 3,-0.3 0.951 106.4 46.9 -53.1 -54.9 -2.6 32.4 -4.4 78 79 A Q H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.880 110.2 54.3 -57.7 -36.8 -4.9 35.1 -5.7 79 80 A Q H X>S+ 0 0 0 -4,-1.9 5,-2.2 2,-0.2 4,-0.6 0.875 107.2 50.0 -63.2 -42.7 -5.3 33.2 -9.0 80 81 A A H ><5S+ 0 0 7 -4,-2.2 3,-0.8 -3,-0.3 -1,-0.2 0.908 112.4 48.3 -62.0 -39.2 -6.4 30.1 -7.2 81 82 A K H 3<5S+ 0 0 40 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.864 108.7 53.6 -69.8 -33.8 -8.9 32.2 -5.3 82 83 A A H 3<5S- 0 0 9 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.540 123.4 -98.2 -79.1 -7.7 -10.2 33.8 -8.5 83 84 A G T <<5 + 0 0 17 -3,-0.8 -3,-0.2 -4,-0.6 -2,-0.1 0.435 68.1 149.7 107.1 -1.0 -10.9 30.5 -10.2 84 85 A I < - 0 0 4 -5,-2.2 -1,-0.3 -6,-0.2 -17,-0.1 -0.383 33.6-154.5 -62.5 146.3 -7.9 29.9 -12.5 85 86 A E + 0 0 20 -19,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.572 69.7 26.3-102.5 -9.9 -7.2 26.2 -13.0 86 87 A A - 0 0 0 -20,-0.3 2,-0.5 65,-0.2 -18,-0.4 -0.995 69.5-131.7-151.1 143.6 -3.4 26.2 -13.8 87 88 A V E - c 0 153A 0 65,-3.0 67,-3.5 -2,-0.3 2,-0.6 -0.857 15.5-152.7 -99.9 134.8 -0.5 28.4 -12.9 88 89 A Y E -bc 69 154A 3 -20,-1.0 -18,-2.2 -2,-0.5 2,-0.7 -0.919 6.5-157.3-104.7 123.5 1.9 29.5 -15.7 89 90 A L E - c 0 155A 0 65,-3.5 67,-1.5 -2,-0.6 2,-0.3 -0.833 10.3-151.2-107.0 103.9 5.5 30.3 -14.6 90 91 A S > - 0 0 3 -2,-0.7 4,-1.7 242,-0.3 5,-0.1 -0.497 14.8-157.6 -75.6 127.8 7.3 32.5 -17.0 91 92 A G H > S+ 0 0 0 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.849 97.4 59.1 -69.3 -33.1 11.1 32.4 -17.3 92 93 A W H > S+ 0 0 14 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.913 106.4 47.1 -60.7 -42.9 11.1 35.9 -18.7 93 94 A Q H > S+ 0 0 1 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.876 111.5 51.0 -66.4 -37.9 9.4 37.1 -15.5 94 95 A V H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.914 108.6 51.6 -64.6 -43.8 12.0 35.2 -13.4 95 96 A A H < S+ 0 0 0 -4,-2.9 10,-2.7 1,-0.2 -1,-0.2 0.850 115.1 43.6 -62.4 -34.8 14.8 36.8 -15.4 96 97 A A H < S- 0 0 0 -4,-1.6 -2,-0.2 8,-0.3 -1,-0.2 0.801 138.2 -8.9 -83.0 -30.7 13.4 40.2 -14.7 97 98 A D H < S+ 0 0 13 -4,-2.3 1205,-0.3 7,-0.1 -3,-0.2 0.328 124.3 48.3-156.6 18.2 12.4 40.1 -11.1 98 99 A A S < S+ 0 0 18 -4,-2.2 2,-0.3 -5,-0.2 -3,-0.2 -0.019 70.1 119.6-157.4 45.1 12.6 36.7 -9.4 99 100 A N > - 0 0 0 4,-0.3 3,-1.6 -5,-0.2 4,-0.0 -0.748 68.2-112.0-112.2 165.1 15.9 34.8 -10.0 100 101 A L T 3 S+ 0 0 67 12,-0.3 13,-0.0 1,-0.3 -1,-0.0 0.399 111.0 66.3 -72.1 -3.8 18.6 33.5 -7.7 101 102 A A T 3 S- 0 0 28 2,-0.2 -1,-0.3 11,-0.1 3,-0.1 0.476 100.4-134.0 -92.9 -3.9 21.2 36.0 -8.9 102 103 A A < + 0 0 10 -3,-1.6 2,-0.3 1,-0.2 1252,-0.2 0.843 65.5 118.9 57.0 34.6 19.1 38.8 -7.4 103 104 A S - 0 0 14 1251,-0.1 2,-0.7 -8,-0.1 -4,-0.3 -0.904 69.8-113.6-129.8 160.8 19.5 40.8 -10.6 104 105 A M + 0 0 1 -2,-0.3 -8,-0.3 1250,-0.2 -7,-0.1 -0.810 44.6 175.3 -95.1 118.1 17.3 42.2 -13.4 105 106 A Y - 0 0 10 -10,-2.7 1518,-0.2 -2,-0.7 1519,-0.1 -0.927 33.2-118.9-125.6 154.1 18.0 40.5 -16.7 106 107 A P - 0 0 0 0, 0.0 2,-2.2 0, 0.0 4,-0.4 -0.289 56.7 -84.2 -73.5 168.2 16.7 40.5 -20.3 107 108 A D S S+ 0 0 38 1,-0.2 -15,-0.1 2,-0.1 -14,-0.0 -0.390 90.2 116.3 -80.2 69.7 15.4 37.1 -21.4 108 109 A Q S S- 0 0 9 -2,-2.2 -1,-0.2 -16,-0.1 456,-0.1 -0.015 90.5 -98.8-127.4 35.2 18.7 35.4 -22.5 109 110 A S S S+ 0 0 14 1,-0.1 -2,-0.1 -3,-0.1 4,-0.1 0.931 78.9 139.2 48.9 49.6 19.1 32.5 -20.1 110 111 A L + 0 0 12 -4,-0.4 -1,-0.1 2,-0.1 3,-0.1 0.691 40.9 85.8 -93.5 -23.9 21.4 34.6 -18.0 111 112 A Y S S- 0 0 6 1,-0.1 401,-0.1 2,-0.1 2,-0.1 -0.268 94.1 -76.4 -80.6 163.7 20.1 33.5 -14.5 112 113 A P > - 0 0 6 0, 0.0 3,-2.6 0, 0.0 -12,-0.3 -0.342 42.5-122.9 -61.7 131.6 21.2 30.5 -12.4 113 114 A A T 3 S+ 0 0 29 1,-0.3 3,-0.3 2,-0.1 -2,-0.1 0.641 107.5 58.4 -54.5 -16.0 19.6 27.3 -13.7 114 115 A N T 3> S+ 0 0 36 1,-0.2 4,-1.2 2,-0.1 -1,-0.3 0.323 80.1 96.1 -98.0 12.6 17.9 26.4 -10.4 115 116 A S H <> S+ 0 0 1 -3,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.866 80.1 47.0 -69.7 -40.8 16.0 29.7 -10.4 116 117 A V H >> S+ 0 0 3 -3,-0.3 4,-2.1 -4,-0.2 3,-0.5 0.927 109.9 53.1 -69.0 -44.1 12.6 28.6 -11.9 117 118 A P H 3> S+ 0 0 9 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.854 103.9 59.3 -57.5 -32.0 12.4 25.5 -9.7 118 119 A A H 3X S+ 0 0 22 -4,-1.2 4,-1.7 1,-0.2 -2,-0.2 0.865 107.6 44.4 -66.2 -36.9 12.9 27.8 -6.7 119 120 A V H S+ 0 0 13 -4,-1.9 5,-0.7 -5,-0.2 -2,-0.2 0.904 116.2 46.0 -68.1 -44.4 -8.6 26.0 5.3 135 136 A W H ><5S+ 0 0 8 -4,-2.7 3,-1.6 1,-0.2 -2,-0.2 0.902 110.0 52.9 -67.8 -42.7 -8.3 22.6 6.7 136 137 A S H 3<5S+ 0 0 12 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.785 105.4 56.6 -64.8 -27.2 -7.5 23.7 10.2 137 138 A A T 3<5S- 0 0 67 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.294 122.4-105.2 -86.5 8.8 -10.7 25.9 10.1 138 139 A G T < 5S+ 0 0 39 -3,-1.6 2,-0.6 1,-0.2 -3,-0.1 -0.038 76.2 135.3 97.1 -35.3 -12.8 22.8 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3,-2.0 -4,-0.8 -1,-0.2 0.890 82.2 59.8 -52.8 -44.5 42.3 0.8 -0.7 1202 391 C K G < 5S+ 0 0 172 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.799 103.3 54.1 -54.6 -30.2 42.4 -2.6 1.0 1203 392 C D G < 5S- 0 0 64 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.430 130.8 -85.3 -89.2 0.8 40.0 -1.2 3.7 1204 393 C G T < 5S+ 0 0 35 -3,-2.0 2,-0.5 1,-0.3 -3,-0.2 0.379 78.5 143.1 113.1 -3.6 37.3 0.0 1.3 1205 394 C Y < + 0 0 4 -5,-1.5 -1,-0.3 1,-0.2 3,-0.1 -0.634 15.2 168.5 -72.3 121.6 38.6 3.5 0.3 1206 395 C T > + 0 0 56 -2,-0.5 3,-2.3 1,-0.1 7,-0.2 0.403 48.1 99.7-112.8 -1.0 37.6 4.0 -3.3 1207 396 C F T 3 + 0 0 0 1,-0.3 3,-0.3 5,-0.1 -1,-0.1 0.565 63.4 84.2 -65.5 -5.6 38.4 7.7 -3.8 1208 397 C V T 3 S+ 0 0 26 1,-0.3 2,-1.3 -11,-0.2 -1,-0.3 0.893 89.8 54.2 -62.3 -29.6 41.6 6.6 -5.4 1209 398 C S S <> S+ 0 0 42 -3,-2.3 4,-1.7 1,-0.2 -1,-0.3 -0.651 80.5 172.7 -97.8 75.6 39.3 6.4 -8.4 1210 399 C H H > + 0 0 9 -2,-1.3 4,-1.1 -3,-0.3 -1,-0.2 0.769 65.9 56.5 -61.8 -32.7 38.1 9.9 -8.0 1211 400 C Q H 4>S+ 0 0 72 1,-0.2 5,-1.9 2,-0.2 3,-0.3 0.925 110.4 44.3 -65.7 -45.6 36.1 10.2 -11.3 1212 401 C Q H >45S+ 0 0 103 -3,-0.2 3,-2.0 1,-0.2 6,-0.2 0.889 104.3 64.4 -61.4 -42.9 33.9 7.3 -10.4 1213 402 C E H 3<5S+ 0 0 14 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.873 104.4 46.0 -52.0 -42.8 33.4 8.3 -6.8 1214 403 C V T 3<5S- 0 0 0 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.308 127.3 -88.9 -88.4 10.3 31.5 11.5 -7.8 1215 404 C G T <>5S+ 0 0 0 -3,-2.0 4,-2.9 -4,-0.2 5,-0.2 0.588 81.3 133.9 101.1 8.2 29.2 10.0 -10.5 1216 405 C T H > S+ 0 0 24 2,-0.2 4,-1.7 -6,-0.2 -1,-0.2 0.880 112.4 52.1 -67.1 -41.5 30.2 6.6 -14.5 1218 407 C Y H > S+ 0 0 5 -6,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.948 111.1 44.8 -61.9 -50.7 26.6 7.3 -13.6 1219 408 C F H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.793 107.2 60.0 -68.5 -26.2 26.2 10.3 -15.8 1220 409 C D H X S+ 0 0 85 -4,-1.7 4,-2.7 -5,-0.2 -1,-0.2 0.920 105.6 48.7 -67.0 -37.8 28.0 8.5 -18.7 1221 410 C K H X S+ 0 0 57 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.846 109.9 52.1 -67.7 -34.1 25.2 5.9 -18.6 1222 411 C V H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.970 111.0 47.2 -64.1 -51.9 22.7 8.7 -18.6 1223 412 C T H X S+ 0 0 20 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.915 111.3 50.7 -52.5 -50.7 24.3 10.3 -21.6 1224 413 C T H < S+ 0 0 82 -4,-2.7 -1,-0.2 1,-0.2 4,-0.2 0.822 110.4 49.7 -60.1 -37.5 24.5 6.9 -23.5 1225 414 C I H < S+ 0 0 11 -4,-1.8 3,-0.4 -3,-0.2 -1,-0.2 0.927 109.8 50.3 -70.2 -42.2 20.8 6.2 -22.8 1226 415 C I H < S+ 0 0 7 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.913 119.9 35.3 -62.8 -44.0 19.7 9.6 -24.0 1227 416 C Q < 0 0 82 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.457 360.0 360.0 -89.1 2.9 21.6 9.3 -27.3 1228 417 C G 0 0 79 -3,-0.4 -1,-0.2 -5,-0.2 -2,-0.2 0.729 360.0 360.0 -48.0 360.0 20.8 5.6 -27.2 1229 !* 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 1230 2 D K 0 0 159 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 135.8 45.7 54.0 7.3 1231 3 D T > - 0 0 69 1,-0.1 4,-2.9 4,-0.0 5,-0.2 -0.180 360.0-122.3 -67.0 150.2 47.1 53.9 10.8 1232 4 D R H > S+ 0 0 45 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.946 116.2 50.0 -55.3 -46.1 45.2 52.8 13.9 1233 5 D T H > S+ 0 0 80 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.906 109.4 48.7 -60.5 -45.4 45.9 56.2 15.4 1234 6 D Q H > S+ 0 0 83 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.914 109.9 54.3 -62.8 -41.5 44.7 58.1 12.4 1235 7 D Q H X S+ 0 0 25 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.914 110.2 44.9 -58.8 -44.3 41.6 56.0 12.4 1236 8 D I H X S+ 0 0 28 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.924 115.1 49.7 -65.9 -40.1 40.8 56.9 16.0 1237 9 D E H X S+ 0 0 96 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.941 111.8 45.3 -64.0 -49.5 41.6 60.5 15.3 1238 10 D E H X S+ 0 0 85 -4,-3.3 4,-2.5 1,-0.2 -1,-0.2 0.910 111.4 55.1 -60.5 -40.7 39.4 60.8 12.2 1239 11 D L H X S+ 0 0 10 -4,-2.1 4,-1.6 -5,-0.3 -1,-0.2 0.909 108.5 47.8 -58.4 -45.1 36.6 59.0 14.0 1240 12 D Q H X S+ 0 0 106 -4,-2.2 4,-0.7 2,-0.2 3,-0.3 0.939 111.0 49.0 -63.4 -49.2 36.7 61.5 16.9 1241 13 D K H >< S+ 0 0 142 -4,-2.3 3,-1.4 1,-0.2 4,-0.4 0.916 109.6 54.6 -57.7 -40.6 36.6 64.6 14.7 1242 14 D E H >< S+ 0 0 80 -4,-2.5 3,-1.6 1,-0.3 6,-0.3 0.862 98.9 61.0 -63.1 -35.4 33.7 63.1 12.8 1243 15 D W H 3< S+ 0 0 48 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.673 98.1 58.9 -67.8 -12.2 31.7 62.6 15.9 1244 16 D T T << S+ 0 0 106 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.546 85.6 108.9 -90.2 -7.2 31.8 66.4 16.5 1245 17 D Q S X S- 0 0 99 -3,-1.6 3,-2.6 -4,-0.4 4,-0.4 -0.289 86.2-108.8 -70.2 152.0 30.1 67.0 13.1 1246 18 D P G > S+ 0 0 95 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 0.774 114.6 71.7 -48.8 -34.5 26.5 68.1 12.8 1247 19 D R G 3 S+ 0 0 33 1,-0.2 -4,-0.1 -5,-0.1 -3,-0.0 0.848 106.7 39.1 -52.9 -30.2 25.4 64.7 11.6 1248 20 D W G X S+ 0 0 8 -3,-2.6 3,-1.8 -6,-0.3 -1,-0.2 0.384 78.9 128.3-106.5 2.7 26.0 63.6 15.2 1249 21 D E T < S+ 0 0 158 -3,-1.0 3,-0.1 -4,-0.4 -5,-0.1 -0.370 81.1 16.2 -60.1 138.3 24.8 66.3 17.5 1250 22 D G T 3 S+ 0 0 61 1,-0.2 2,-0.5 -2,-0.1 -1,-0.3 0.288 98.9 119.7 83.2 -8.9 22.4 65.0 20.1 1251 23 D I < - 0 0 25 -3,-1.8 2,-0.4 253,-0.1 -1,-0.2 -0.773 52.0-148.5 -94.9 129.0 23.5 61.4 19.5 1252 24 D T - 0 0 68 251,-3.8 -3,-0.0 -2,-0.5 0, 0.0 -0.770 11.6-171.8-100.3 140.3 25.0 59.5 22.4 1253 25 D R - 0 0 36 -2,-0.4 251,-0.0 2,-0.1 -2,-0.0 -0.953 11.2-161.6-128.5 111.3 27.6 56.7 22.1 1254 26 D P S S+ 0 0 62 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.375 73.9 63.6 -72.5 4.0 28.5 54.8 25.2 1255 27 D Y S S- 0 0 15 -446,-0.0 2,-0.2 2,-0.0 -2,-0.1 -0.828 81.8-112.4-125.8 166.6 31.8 53.6 23.7 1256 28 D S > - 0 0 49 -2,-0.3 4,-1.6 1,-0.1 3,-0.4 -0.526 26.0-110.6 -96.9 168.3 35.0 55.2 22.5 1257 29 D A H > S+ 0 0 3 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.871 119.1 57.5 -61.1 -38.5 36.6 55.7 19.1 1258 30 D E H > S+ 0 0 115 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.856 102.3 54.5 -63.1 -35.7 39.3 53.3 20.2 1259 31 D D H > S+ 0 0 39 -3,-0.4 4,-0.7 2,-0.2 -1,-0.2 0.916 108.8 49.3 -62.7 -45.3 36.7 50.6 20.8 1260 32 D V H >< S+ 0 0 0 -4,-1.6 3,-1.7 1,-0.2 4,-0.4 0.976 111.0 47.3 -57.3 -58.6 35.3 51.1 17.3 1261 33 D V H >X S+ 0 0 1 -4,-2.3 3,-1.2 1,-0.3 4,-0.5 0.780 103.2 62.9 -57.0 -30.6 38.7 50.8 15.6 1262 34 D K H 3< S+ 0 0 37 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.746 103.1 50.3 -70.4 -20.3 39.8 47.8 17.5 1263 35 D L T << S+ 0 0 0 -3,-1.7 -1,-0.3 -4,-0.7 -2,-0.2 0.476 94.6 79.7 -92.6 1.8 36.9 45.8 16.0 1264 36 D R T <4 S- 0 0 27 -3,-1.2 3,-0.2 -4,-0.4 -2,-0.1 0.890 80.3-138.7 -80.7 -45.3 37.7 46.8 12.4 1265 37 D G < - 0 0 2 -4,-0.5 -734,-0.2 -734,-0.2 -1,-0.1 -0.321 37.8 -80.4 100.6 167.2 40.5 44.6 11.1 1266 38 D S S S+ 0 0 36 -736,-0.2 2,-0.4 -2,-0.1 -1,-0.1 0.539 120.9 50.2 -79.3 -16.7 43.4 46.0 8.9 1267 39 D V - 0 0 25 -3,-0.2 -1,-0.1 -740,-0.1 -737,-0.0 -1.000 65.3-175.7-124.1 124.7 41.2 45.9 5.8 1268 40 D N - 0 0 51 -2,-0.4 -3,-0.1 -3,-0.0 2,-0.0 -0.953 23.5-135.3-124.7 103.3 37.7 47.4 5.8 1269 41 D P - 0 0 21 0, 0.0 2,-0.1 0, 0.0 -828,-0.0 -0.308 25.0-109.0 -59.9 138.2 35.9 46.8 2.6 1270 42 D E - 0 0 104 1,-0.1 2,-0.4 -2,-0.0 -828,-0.2 -0.389 18.6-157.3 -69.6 145.2 34.0 49.8 1.1 1271 43 D C > + 0 0 19 1,-0.2 4,-2.3 174,-0.1 5,-0.2 -0.736 20.0 171.8-122.7 75.6 30.2 49.9 1.1 1272 44 D T H > S+ 0 0 28 -2,-0.4 4,-2.5 -832,-0.2 5,-0.2 0.917 73.7 45.1 -55.1 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