==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 25-JUL-05 2AF4 . COMPND 2 MOLECULE: PHOSPHATE ACETYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOSARCINA THERMOPHILA; . AUTHOR S.H.LAWRENCE,K.B.LUTHER,J.G.FERRY,H.SCHINDELIN . 663 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28110.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 457 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 61 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 35 5.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 33 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 35.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 1 3 0 4 1 0 3 0 3 4 1 1 2 0 0 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 8 3 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 PARALLEL BRIDGES PER LADDER . 4 0 0 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 2 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 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 C V > 0 0 92 0, 0.0 4,-3.5 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 -74.6 43.1 54.1 -11.5 2 3 C T H > + 0 0 85 1,-0.3 4,-1.7 2,-0.3 5,-0.1 0.873 360.0 43.1 -64.5 -31.9 45.4 55.0 -8.5 3 4 C F H > S+ 0 0 13 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.917 119.7 45.1 -60.0 -45.5 43.2 52.9 -6.2 4 5 C L H > S+ 0 0 35 2,-0.2 4,-1.8 1,-0.2 -2,-0.3 0.713 108.6 55.8 -75.8 -26.1 43.2 50.3 -9.0 5 6 C E H X S+ 0 0 102 -4,-3.5 4,-1.9 2,-0.2 -1,-0.2 0.919 109.6 45.9 -70.1 -46.5 47.0 50.7 -9.6 6 7 C K H X S+ 0 0 133 -4,-1.7 4,-1.8 -5,-0.3 -2,-0.2 0.886 114.5 48.8 -63.6 -38.1 47.8 49.8 -6.0 7 8 C I H X S+ 0 0 1 -4,-1.7 4,-2.8 1,-0.2 -1,-0.2 0.900 108.9 53.3 -67.7 -40.0 45.3 46.9 -6.1 8 9 C S H X S+ 0 0 22 -4,-1.8 4,-1.1 1,-0.2 -2,-0.2 0.870 109.9 47.2 -64.8 -37.2 46.8 45.6 -9.4 9 10 C E H X S+ 0 0 107 -4,-1.9 4,-1.0 2,-0.2 -1,-0.2 0.857 111.5 50.2 -76.2 -36.7 50.3 45.5 -7.9 10 11 C R H >X S+ 0 0 48 -4,-1.8 3,-0.8 1,-0.2 4,-0.5 0.944 105.3 58.7 -60.0 -46.6 49.1 43.8 -4.8 11 12 C A H >X S+ 0 0 0 -4,-2.8 3,-1.1 1,-0.2 4,-0.8 0.840 99.2 59.2 -48.6 -39.5 47.3 41.3 -6.9 12 13 C K H 3< S+ 0 0 64 -4,-1.1 3,-0.4 1,-0.3 -1,-0.2 0.872 106.8 44.9 -62.4 -38.9 50.7 40.3 -8.6 13 14 C K H << S+ 0 0 181 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.447 104.0 67.0 -83.0 -3.2 52.3 39.3 -5.3 14 15 C L H << S- 0 0 41 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.2 0.674 83.3-149.3 -97.4 -21.5 49.2 37.3 -4.2 15 16 C N < + 0 0 128 -4,-0.8 26,-0.1 -3,-0.4 -3,-0.1 0.834 34.9 163.9 57.0 44.1 49.3 34.5 -6.7 16 17 C K - 0 0 20 -5,-0.5 26,-2.6 24,-0.4 2,-0.4 -0.365 32.6-132.4 -89.6 169.5 45.5 33.9 -6.9 17 18 C T E -a 42 0A 31 24,-0.2 100,-2.2 -2,-0.1 101,-0.8 -0.987 19.8-171.6-128.1 133.3 43.4 32.1 -9.4 18 19 C I E -ab 43 118A 0 24,-2.5 26,-2.2 -2,-0.4 2,-0.3 -0.979 17.1-136.5-129.7 130.1 40.2 33.5 -10.9 19 20 C A E -ab 44 119A 0 99,-2.7 101,-2.2 -2,-0.4 26,-0.2 -0.682 12.0-166.6 -84.0 139.9 37.6 31.9 -13.2 20 21 C L E +a 45 0A 1 24,-2.8 26,-1.0 -2,-0.3 3,-0.2 -0.863 10.1 175.4-126.8 91.1 36.3 33.8 -16.1 21 22 C P + 0 0 3 0, 0.0 2,-1.3 0, 0.0 3,-0.2 0.602 59.3 87.7 -74.0 -9.8 33.2 32.1 -17.4 22 23 C E > + 0 0 27 98,-0.4 3,-1.4 1,-0.2 6,-0.3 -0.194 47.3 147.4 -89.9 52.7 32.3 34.7 -20.1 23 24 C T T 3 + 0 0 3 -2,-1.3 -1,-0.2 23,-0.7 6,-0.1 0.536 57.3 68.0 -67.7 -13.7 34.4 33.1 -22.8 24 25 C E T 3 S+ 0 0 147 -3,-0.2 2,-0.5 4,-0.0 -1,-0.3 0.275 88.3 79.0 -91.1 11.0 32.2 34.1 -25.8 25 26 C D S X> S- 0 0 35 -3,-1.4 4,-1.1 1,-0.1 3,-0.9 -0.988 72.6-149.8-122.2 125.7 33.1 37.8 -25.3 26 27 C I H 3> S+ 0 0 69 -2,-0.5 4,-2.8 1,-0.3 5,-0.2 0.702 94.2 66.9 -75.0 -23.4 36.5 38.9 -26.6 27 28 C R H 3> S+ 0 0 52 2,-0.2 4,-2.8 1,-0.2 -1,-0.3 0.892 99.5 53.7 -54.4 -41.8 36.9 41.6 -23.9 28 29 C T H <> S+ 0 0 4 -3,-0.9 4,-3.1 -6,-0.3 -2,-0.2 0.925 112.2 43.3 -63.2 -45.2 37.1 38.7 -21.5 29 30 C L H X S+ 0 0 0 -4,-1.1 4,-2.0 2,-0.2 -1,-0.2 0.840 112.1 52.1 -69.1 -38.0 39.9 37.1 -23.5 30 31 C Q H X S+ 0 0 63 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.907 114.6 44.4 -63.3 -42.8 41.7 40.4 -24.1 31 32 C A H X S+ 0 0 0 -4,-2.8 4,-3.6 2,-0.2 5,-0.2 0.983 111.8 51.0 -62.2 -58.6 41.6 40.9 -20.3 32 33 C A H X S+ 0 0 0 -4,-3.1 4,-1.7 1,-0.2 -2,-0.2 0.814 111.1 50.9 -49.4 -34.5 42.6 37.4 -19.5 33 34 C A H X S+ 0 0 12 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.908 113.6 42.7 -69.5 -46.6 45.5 37.8 -22.0 34 35 C K H X S+ 0 0 64 -4,-2.2 4,-3.0 2,-0.2 6,-0.2 0.867 111.8 56.4 -64.7 -38.3 46.6 41.1 -20.3 35 36 C I H X>S+ 0 0 0 -4,-3.6 5,-2.2 2,-0.2 4,-0.7 0.903 111.6 41.2 -59.7 -44.8 46.1 39.5 -16.9 36 37 C L H <5S+ 0 0 16 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.876 116.1 50.6 -70.5 -42.9 48.5 36.6 -17.6 37 38 C E H <5S+ 0 0 160 -4,-2.1 -2,-0.2 1,-0.2 -3,-0.2 0.936 114.1 43.6 -56.1 -51.4 51.0 38.9 -19.3 38 39 C R H <5S- 0 0 86 -4,-3.0 -1,-0.2 -5,-0.1 -2,-0.2 0.596 109.0-125.0 -78.8 -9.3 51.0 41.3 -16.4 39 40 C G T <5 + 0 0 41 -4,-0.7 -24,-0.2 -5,-0.2 -3,-0.2 0.763 67.6 134.1 76.1 29.1 51.1 38.5 -13.9 40 41 C I S - 0 0 56 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.634 42.7-147.4 -83.6 129.6 34.9 25.3 -25.2 49 50 C E H > S+ 0 0 115 -2,-0.4 4,-2.4 2,-0.2 5,-0.2 0.910 96.1 49.3 -64.4 -50.9 38.6 25.3 -26.1 50 51 C A H > S+ 0 0 64 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.962 115.8 45.5 -48.4 -52.7 38.1 25.2 -29.9 51 52 C D H > S+ 0 0 104 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.855 112.2 50.0 -64.6 -41.2 35.7 28.1 -29.7 52 53 C I H X S+ 0 0 3 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.858 114.1 44.6 -64.3 -42.0 37.9 30.1 -27.3 53 54 C K H X S+ 0 0 137 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.972 110.7 53.6 -69.1 -57.4 41.0 29.7 -29.5 54 55 C A H < S+ 0 0 85 -4,-2.8 3,-0.4 -5,-0.2 -2,-0.2 0.909 116.2 40.1 -32.8 -55.5 39.1 30.5 -32.7 55 56 C L H < S+ 0 0 66 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.801 104.9 68.1 -77.3 -28.7 37.9 33.7 -31.1 56 57 C A H < S- 0 0 8 -4,-1.9 3,-0.5 -3,-0.2 2,-0.3 0.888 74.4-175.8 -52.6 -45.3 41.2 34.5 -29.4 57 58 C G S < S- 0 0 56 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.0 -0.627 70.9 -16.5 70.4-137.2 43.1 35.2 -32.6 58 59 C D S S+ 0 0 168 -2,-0.3 2,-0.3 2,-0.1 -1,-0.2 0.049 99.3 132.8 -89.2 26.4 46.7 35.9 -31.7 59 60 C L - 0 0 51 -3,-0.5 2,-1.4 -6,-0.2 -2,-0.1 -0.589 63.0-123.2 -73.2 139.2 46.0 36.5 -28.0 60 61 C D + 0 0 112 -2,-0.3 3,-0.3 1,-0.2 -24,-0.1 -0.692 53.5 147.0 -90.5 87.2 48.4 34.7 -25.8 61 62 C L > + 0 0 24 -2,-1.4 3,-1.6 1,-0.1 -1,-0.2 0.122 33.2 113.2-100.8 16.2 46.1 32.6 -23.7 62 63 C S T 3 S+ 0 0 98 1,-0.3 -1,-0.1 3,-0.0 -2,-0.1 0.738 73.7 53.6 -66.0 -24.4 48.5 29.6 -23.4 63 64 C K T 3 S+ 0 0 156 -3,-0.3 -20,-0.3 2,-0.1 -1,-0.3 0.475 91.8 93.3 -86.9 -4.0 49.1 30.1 -19.7 64 65 C A S < S- 0 0 14 -3,-1.6 2,-0.5 -22,-0.1 -20,-0.2 -0.649 75.2-128.6 -90.0 147.2 45.4 30.0 -18.9 65 66 C K E -c 44 0A 121 -22,-2.6 -20,-3.3 -2,-0.3 2,-0.4 -0.834 20.8-148.6 -91.1 131.4 43.6 26.7 -17.9 66 67 C I E -c 45 0A 46 -2,-0.5 2,-0.4 -22,-0.2 -20,-0.2 -0.866 12.4-169.0-101.3 137.4 40.5 26.0 -20.0 67 68 C V E -c 46 0A 3 -22,-3.2 -20,-3.1 -2,-0.4 5,-0.1 -0.989 9.4-156.3-129.7 124.3 37.6 24.0 -18.4 68 69 C D > - 0 0 31 -2,-0.4 3,-0.8 -22,-0.2 4,-0.4 -0.884 7.3-156.1 -95.4 118.8 34.7 22.6 -20.3 69 70 C P T 3 S+ 0 0 2 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.799 95.4 56.6 -56.9 -28.5 31.6 22.1 -18.1 70 71 C K T 3 S+ 0 0 150 1,-0.2 31,-0.0 31,-0.1 -22,-0.0 0.730 124.1 18.5 -78.2 -21.5 30.4 19.4 -20.6 71 72 C T S < S+ 0 0 109 -3,-0.8 2,-0.5 4,-0.0 -1,-0.2 -0.078 87.4 132.0-145.1 35.4 33.6 17.3 -20.3 72 73 C Y > - 0 0 30 -3,-0.4 3,-2.9 -4,-0.4 4,-0.3 -0.832 63.0-119.1 -95.7 129.6 35.4 18.2 -17.1 73 74 C E T 3 S+ 0 0 158 -2,-0.5 3,-0.3 1,-0.3 4,-0.2 0.707 112.8 42.2 -8.3 -58.2 36.7 15.6 -14.6 74 75 C K T 3> S+ 0 0 41 1,-0.2 4,-2.8 2,-0.1 5,-0.3 0.258 77.0 113.5-101.2 8.5 34.5 16.9 -11.8 75 76 C K H <> S+ 0 0 67 -3,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.902 81.3 45.5 -37.2 -58.6 31.2 17.5 -13.7 76 77 C D H > S+ 0 0 105 -3,-0.3 4,-2.3 -4,-0.3 -1,-0.2 0.882 113.4 49.8 -66.0 -38.6 29.3 14.8 -11.9 77 78 C E H > S+ 0 0 102 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.881 111.6 48.3 -61.9 -44.4 30.6 16.0 -8.5 78 79 C Y H X S+ 0 0 0 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.886 113.0 49.1 -65.0 -37.3 29.7 19.6 -9.2 79 80 C I H X S+ 0 0 23 -4,-2.4 4,-2.3 -5,-0.3 -2,-0.2 0.913 112.0 46.2 -69.7 -45.0 26.2 18.5 -10.4 80 81 C N H X S+ 0 0 81 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.853 111.2 54.4 -68.1 -37.0 25.5 16.3 -7.3 81 82 C A H X S+ 0 0 22 -4,-2.2 4,-3.6 2,-0.2 -2,-0.2 0.924 108.6 48.0 -59.0 -46.9 26.8 19.2 -5.1 82 83 C F H X S+ 0 0 2 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.914 112.1 49.3 -64.8 -40.9 24.3 21.6 -6.7 83 84 C Y H X S+ 0 0 56 -4,-2.3 4,-2.7 2,-0.2 3,-0.3 0.938 114.0 45.8 -58.3 -52.0 21.5 19.1 -6.2 84 85 C E H < S+ 0 0 104 -4,-2.8 4,-0.3 1,-0.2 -2,-0.2 0.931 113.5 50.7 -55.4 -46.2 22.6 18.6 -2.6 85 86 C L H < S+ 0 0 30 -4,-3.6 -1,-0.2 1,-0.2 -2,-0.2 0.854 127.7 20.5 -56.0 -32.4 22.8 22.4 -2.2 86 87 C R H ><>S+ 0 0 46 -4,-1.6 3,-2.4 -3,-0.3 5,-1.0 0.426 84.1 103.4-130.9 -6.7 19.4 23.0 -3.7 87 88 C K G ><5S+ 0 0 93 -4,-2.7 3,-1.8 1,-0.3 -3,-0.1 0.779 76.6 69.1 -58.5 -31.0 17.1 19.9 -3.5 88 89 C H G 3 5S+ 0 0 141 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.501 95.3 57.9 -64.3 -5.2 15.2 21.4 -0.6 89 90 C K G < 5S- 0 0 137 -3,-2.4 -1,-0.3 2,-0.1 -2,-0.2 0.230 130.0 -91.8-107.6 11.2 13.9 24.0 -3.1 90 91 C G T < 5S+ 0 0 55 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.155 78.7 146.9 95.5 -16.1 12.3 21.5 -5.4 91 92 C I < - 0 0 29 -5,-1.0 -1,-0.3 -9,-0.1 2,-0.1 -0.314 34.5-153.6 -59.3 120.0 15.4 21.2 -7.6 92 93 C T > - 0 0 55 -2,-0.1 4,-2.4 -3,-0.1 5,-0.1 -0.431 28.9-105.3 -88.3 174.5 15.7 17.6 -8.9 93 94 C L H > S+ 0 0 59 2,-0.2 4,-2.2 1,-0.2 -10,-0.1 0.908 125.0 50.0 -62.3 -39.9 18.8 15.7 -9.9 94 95 C E H > S+ 0 0 137 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.953 109.0 49.7 -67.4 -49.7 17.7 16.2 -13.5 95 96 C N H > S+ 0 0 79 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.884 108.8 54.9 -49.9 -44.3 17.2 20.0 -13.0 96 97 C A H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.917 101.9 56.2 -64.0 -47.5 20.7 20.1 -11.5 97 98 C A H < S+ 0 0 47 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.929 113.8 40.6 -40.1 -53.3 22.3 18.5 -14.5 98 99 C E H >< S+ 0 0 138 -4,-1.5 3,-1.0 1,-0.2 -2,-0.2 0.858 113.7 50.6 -73.1 -39.8 20.9 21.2 -16.8 99 100 C I H >< S+ 0 0 57 -4,-2.3 3,-1.2 1,-0.2 6,-0.2 0.856 108.2 53.8 -70.0 -37.2 21.4 24.2 -14.5 100 101 C M T 3< S+ 0 0 3 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.280 87.3 78.1 -81.9 6.2 25.1 23.3 -13.9 101 102 C S T < S+ 0 0 51 -3,-1.0 -1,-0.2 -5,-0.1 2,-0.2 0.556 73.1 105.4 -81.4 -10.2 25.8 23.2 -17.6 102 103 C D S <> S- 0 0 65 -3,-1.2 4,-1.9 -4,-0.2 5,-0.2 -0.506 73.9-138.8 -72.2 132.9 25.9 27.0 -17.3 103 104 C Y H > S+ 0 0 51 -2,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.872 103.0 47.3 -62.0 -37.3 29.5 28.3 -17.5 104 105 C V H > S+ 0 0 9 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.959 112.1 49.0 -67.2 -50.7 28.9 30.9 -14.7 105 106 C Y H > S+ 0 0 27 1,-0.2 4,-1.5 -6,-0.2 -2,-0.2 0.854 113.1 49.5 -52.3 -37.5 27.2 28.3 -12.4 106 107 C F H X S+ 0 0 2 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.887 109.2 50.4 -76.2 -39.8 30.1 26.0 -13.1 107 108 C A H X S+ 0 0 0 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.881 109.0 51.4 -61.3 -40.6 32.7 28.7 -12.3 108 109 C V H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.857 108.5 51.7 -69.8 -36.6 31.0 29.5 -9.0 109 110 C M H X S+ 0 0 0 -4,-1.5 4,-2.7 -5,-0.2 6,-0.2 0.890 104.9 57.4 -61.0 -40.6 31.1 25.9 -8.1 110 111 C M H <>S+ 0 0 3 -4,-1.8 6,-1.9 1,-0.2 5,-1.2 0.803 109.0 46.0 -61.8 -33.4 34.9 25.8 -8.9 111 112 C A H ><5S+ 0 0 0 -4,-1.3 3,-1.5 4,-0.2 -1,-0.2 0.908 111.0 51.7 -74.5 -44.3 35.4 28.5 -6.4 112 113 C K H 3<5S+ 0 0 66 -4,-2.1 -2,-0.2 1,-0.3 -3,-0.1 0.938 110.5 47.8 -56.7 -50.2 33.2 26.9 -3.7 113 114 C L T 3<5S- 0 0 65 -4,-2.7 -1,-0.3 -5,-0.1 -2,-0.1 0.016 118.8-106.2 -89.8 25.5 35.0 23.6 -4.0 114 115 C G T < 5S+ 0 0 47 -3,-1.5 -3,-0.2 2,-0.3 -4,-0.1 0.302 89.9 113.3 85.0 -9.0 38.5 25.1 -3.8 115 116 C E S + 0 0 1 184,-0.3 3,-0.7 -2,-0.3 187,-0.1 0.674 42.7 130.9 105.6 20.9 28.7 39.7 -16.2 123 124 C A T 3 S+ 0 0 0 1,-0.3 188,-0.2 184,-0.2 4,-0.1 0.827 96.9 13.6 -81.0 -34.6 30.2 42.2 -18.7 124 125 C A T 3 S+ 0 0 66 2,-0.1 2,-0.3 186,-0.1 -1,-0.3 -0.288 124.5 81.1-124.4 42.0 27.6 41.4 -21.3 125 126 C H S < S- 0 0 66 -3,-0.7 5,-0.1 -4,-0.0 182,-0.1 -0.952 85.9 -99.9-151.1 132.9 25.4 39.6 -18.9 126 127 C S - 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0 0 56 3,-0.1 4,-1.9 2,-0.1 3,-0.3 0.451 360.0-123.0 119.0 129.2 26.4 84.0 -6.3 336 4 D F H > S+ 0 0 10 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.882 110.6 48.9 -51.6 -47.2 22.9 83.1 -5.2 337 5 D L H > S+ 0 0 44 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.785 107.6 51.5 -75.4 -29.8 23.0 85.5 -2.1 338 6 D E H > S+ 0 0 122 -3,-0.3 4,-1.4 2,-0.2 -1,-0.2 0.889 113.6 46.4 -72.4 -38.7 24.3 88.6 -3.9 339 7 D K H X S+ 0 0 120 -4,-1.9 4,-1.1 2,-0.2 -2,-0.2 0.924 112.0 51.7 -64.9 -45.3 21.5 88.2 -6.5 340 8 D I H >X S+ 0 0 1 -4,-2.4 4,-2.1 1,-0.2 3,-0.5 0.924 111.9 44.8 -59.5 -45.4 19.0 87.6 -3.7 341 9 D S H 3X S+ 0 0 25 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.766 108.1 57.0 -74.3 -23.6 19.9 90.7 -1.8 342 10 D E H 3< S+ 0 0 116 -4,-1.4 -1,-0.2 2,-0.2 4,-0.2 0.707 111.4 44.9 -78.6 -17.7 20.1 92.9 -4.9 343 11 D R H XX S+ 0 0 50 -4,-1.1 3,-1.1 -3,-0.5 4,-0.8 0.824 108.2 55.3 -87.8 -38.0 16.4 91.9 -5.5 344 12 D A H >X S+ 0 0 0 -4,-2.1 4,-1.0 1,-0.2 3,-0.8 0.868 97.5 65.5 -57.5 -37.5 15.4 92.4 -1.9 345 13 D K H 3< S+ 0 0 73 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.771 107.2 42.5 -56.6 -26.6 16.7 96.0 -2.2 346 14 D K H <4 S+ 0 0 171 -3,-1.1 -1,-0.3 -4,-0.2 -2,-0.2 0.619 102.5 66.0 -96.5 -16.0 13.9 96.5 -4.8 347 15 D L H << S- 0 0 51 -4,-0.8 -2,-0.2 -3,-0.8 -1,-0.1 0.717 82.9-148.5 -80.9 -21.3 11.0 94.8 -3.0 348 16 D N < + 0 0 115 -4,-1.0 2,-0.1 24,-0.3 26,-0.1 0.868 35.1 164.7 51.7 44.3 10.8 97.2 0.0 349 17 D K - 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0 0 4 -102,-1.8 -64,-0.1 -2,-0.5 3,-0.0 -0.704 18.2-132.7-108.1 143.8 14.0 63.1 -1.4 605 273 D P S S- 0 0 23 0, 0.0 2,-0.2 0, 0.0 -90,-0.1 0.789 88.3 -14.4 -58.2 -35.4 12.1 60.1 -0.0 606 274 D D S > S- 0 0 16 -97,-0.1 4,-2.7 -103,-0.1 -97,-0.2 -0.896 77.2 -91.0-163.2 174.5 12.9 60.9 3.6 607 275 D L H > S+ 0 0 5 -99,-2.1 4,-2.4 -2,-0.2 5,-0.4 0.640 118.1 64.9 -80.1 -15.8 15.2 63.2 5.6 608 276 D N H > S+ 0 0 2 -100,-0.4 4,-2.4 2,-0.2 5,-0.3 0.974 112.8 35.6 -61.5 -53.7 17.9 60.5 5.8 609 277 D C H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.908 119.7 49.6 -66.5 -49.2 18.3 60.8 2.1 610 278 D G H X S+ 0 0 0 -4,-2.7 4,-1.6 -107,-0.3 -1,-0.2 0.894 117.3 38.3 -55.5 -50.8 17.6 64.5 2.0 611 279 D N H X S+ 0 0 11 -4,-2.4 4,-2.3 2,-0.2 5,-0.3 0.931 115.8 50.8 -69.3 -53.6 20.1 65.4 4.7 612 280 D I H X S+ 0 0 1 -4,-2.4 4,-1.7 -5,-0.4 -2,-0.2 0.907 111.5 50.7 -43.5 -49.9 22.8 63.0 3.7 613 281 D A H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.893 109.8 46.7 -62.8 -43.7 22.6 64.2 0.1 614 282 D Y H X S+ 0 0 20 -4,-1.6 4,-3.0 1,-0.2 -1,-0.2 0.911 112.8 50.5 -68.4 -41.9 22.9 68.0 0.9 615 283 D K H X S+ 0 0 11 -4,-2.3 4,-2.9 2,-0.2 5,-0.4 0.799 109.5 50.0 -62.3 -38.1 25.9 67.4 3.3 616 284 D I H X>S+ 0 0 0 -4,-1.7 4,-2.4 -5,-0.3 5,-1.5 0.923 111.9 49.5 -67.7 -37.6 27.6 65.3 0.6 617 285 D A H X5S+ 0 0 0 -4,-2.1 6,-2.2 3,-0.2 4,-0.5 0.958 117.6 40.4 -64.2 -50.0 27.0 68.1 -1.9 618 286 D Q H <5S+ 0 0 47 -4,-3.0 4,-0.3 4,-0.2 -2,-0.2 0.922 125.9 31.1 -62.7 -52.3 28.4 70.7 0.6 619 287 D R H <5S+ 0 0 71 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.781 131.3 26.9 -86.7 -31.2 31.3 68.8 2.0 620 288 D L H <5S+ 0 0 4 -4,-2.4 -3,-0.2 -5,-0.4 -2,-0.1 0.817 129.4 38.5-103.9 -35.8 32.5 66.6 -0.8 621 289 D A S <> - 0 0 46 -2,-0.3 4,-2.1 1,-0.1 3,-0.5 -0.268 27.4-109.8 -93.2 165.3 27.5 86.2 11.4 646 314 D D H 3> S+ 0 0 25 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.873 123.6 54.3 -51.1 -36.1 25.9 89.6 11.2 647 315 D E H 3> S+ 0 0 74 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.783 105.5 51.8 -71.9 -31.6 26.4 89.2 7.4 648 316 D D H <> S+ 0 0 74 -3,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.909 107.8 50.8 -66.8 -46.6 24.6 85.8 7.4 649 317 D I H X S+ 0 0 2 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.903 106.3 55.9 -62.9 -42.7 21.5 87.3 9.1 650 318 D V H X S+ 0 0 5 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.917 110.8 45.2 -48.3 -49.9 21.5 90.1 6.5 651 319 D G H X S+ 0 0 4 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.840 109.1 53.8 -69.1 -36.8 21.3 87.4 3.8 652 320 D A H X S+ 0 0 16 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.943 109.5 50.0 -61.7 -45.3 18.6 85.4 5.6 653 321 D V H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.902 108.8 52.2 -57.5 -44.8 16.6 88.5 5.8 654 322 D A H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.938 109.0 49.3 -58.8 -45.7 17.1 89.1 2.0 655 323 D I H X S+ 0 0 9 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.938 110.6 50.8 -59.3 -44.7 15.9 85.6 1.2 656 324 D T H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.864 106.8 54.8 -61.4 -40.0 12.8 86.1 3.4 657 325 D C H X S+ 0 0 0 -4,-2.2 4,-0.8 2,-0.2 -1,-0.2 0.904 108.6 47.3 -57.7 -45.7 12.1 89.3 1.6 658 326 D V H < S+ 0 0 0 -4,-2.0 4,-0.4 1,-0.2 3,-0.4 0.854 110.8 52.8 -67.7 -35.2 12.1 87.5 -1.8 659 327 D Q H >< S+ 0 0 22 -4,-2.2 3,-1.6 1,-0.2 4,-0.2 0.900 103.9 56.5 -60.9 -44.2 9.9 84.8 -0.3 660 328 D A H >< S+ 0 0 12 -4,-2.4 3,-1.2 1,-0.3 -1,-0.2 0.706 92.5 71.0 -62.6 -22.1 7.4 87.5 0.9 661 329 D A G >< S+ 0 0 20 -4,-0.8 3,-1.0 -3,-0.4 -1,-0.3 0.754 79.1 79.1 -65.6 -24.7 7.1 88.7 -2.8 662 330 D A G < S+ 0 0 68 -3,-1.6 2,-0.3 -4,-0.4 -1,-0.2 0.819 94.0 46.9 -50.5 -36.6 5.2 85.5 -3.5 663 331 D Q G < 0 0 134 -3,-1.2 -1,-0.3 -4,-0.2 -2,-0.1 -0.300 360.0 360.0-109.8 54.8 2.0 87.0 -2.0 664 332 D D < 0 0 140 -3,-1.0 -1,-0.2 -2,-0.3 -2,-0.1 0.692 360.0 360.0 -99.9 360.0 1.9 90.5 -3.6