==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-OCT-11 3UBM . COMPND 2 MOLECULE: FORMYL-COA:OXALATE COA-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ACETOBACTER ACETI; . AUTHOR C.M.STARKS,E.A.MULLINS,T.J.KAPPOCK . 1717 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 60295.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1141 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 107 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 5.0 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 . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.1 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 . 112 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 210 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 494 28.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 38 2.2 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 14 7 3 13 7 5 3 5 3 8 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 16 1 3 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 . 1 1 7 0 4 4 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 . 4 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 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 9 A K > 0 0 119 0, 0.0 3,-1.9 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 134.0 12.4 15.5 53.6 2 10 A P T 3 + 0 0 13 0, 0.0 26,-0.2 0, 0.0 629,-0.1 0.675 360.0 41.8 -64.0 -22.8 10.7 12.1 54.4 3 11 A L T > S+ 0 0 0 24,-2.7 3,-2.5 21,-0.1 27,-0.3 0.188 79.8 142.2-108.8 12.1 8.7 13.3 57.5 4 12 A D T < S+ 0 0 123 -3,-1.9 25,-0.2 23,-0.4 3,-0.1 -0.272 72.6 17.1 -53.3 137.1 7.6 16.5 55.9 5 13 A G T 3 S+ 0 0 49 23,-0.6 2,-0.4 1,-0.3 -1,-0.3 0.397 92.4 129.4 78.8 -4.8 4.0 17.3 56.9 6 14 A I < - 0 0 12 -3,-2.5 24,-3.2 22,-0.2 2,-0.5 -0.726 51.4-142.0 -86.7 131.8 4.0 14.8 59.8 7 15 A K E -a 30 0A 79 -2,-0.4 82,-2.9 22,-0.2 83,-2.2 -0.820 21.5-176.6-103.0 127.0 2.8 16.3 63.0 8 16 A V E -ab 31 90A 0 22,-2.5 24,-3.0 -2,-0.5 2,-0.5 -0.964 18.0-154.5-129.3 132.8 4.5 15.3 66.3 9 17 A I E -ab 32 91A 0 81,-2.9 83,-2.4 -2,-0.4 2,-0.9 -0.927 6.3-157.7-102.6 123.0 4.0 16.1 70.0 10 18 A D E +ab 33 92A 0 22,-3.5 24,-1.6 -2,-0.5 83,-0.1 -0.875 24.1 163.0 -93.1 101.2 6.9 15.9 72.3 11 19 A F E + b 0 93A 10 81,-2.4 83,-0.7 -2,-0.9 84,-0.3 -0.503 47.3 81.5-114.5 57.9 5.2 15.4 75.7 12 20 A G - 0 0 4 81,-0.2 2,-0.3 -2,-0.1 -2,-0.1 -0.687 60.2-138.4-140.8-167.3 8.3 14.1 77.6 13 21 A G + 0 0 6 -2,-0.2 4,-0.4 28,-0.1 3,-0.2 -0.938 60.1 21.1-153.8 174.2 11.4 15.1 79.3 14 22 A V S S- 0 0 48 -2,-0.3 -2,-0.1 1,-0.2 29,-0.0 -0.408 107.9 -44.7 62.7-129.8 15.1 14.2 79.7 15 23 A Q S > S+ 0 0 7 -2,-0.1 4,-3.1 3,-0.1 5,-0.4 0.885 113.8 64.9-105.6 -50.7 16.5 12.1 76.8 16 24 A S H > S+ 0 0 1 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.927 114.4 26.1 -52.1 -64.3 14.4 9.2 75.5 17 25 A V H > S+ 0 0 0 -4,-0.4 4,-2.7 1,-0.2 5,-0.2 0.944 123.1 50.9 -67.2 -49.3 11.3 10.9 74.1 18 26 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.881 109.9 50.4 -57.8 -39.1 13.0 14.3 73.3 19 27 A S H X S+ 0 0 7 -4,-3.1 4,-2.4 2,-0.2 5,-0.2 0.938 112.2 47.4 -63.4 -46.7 15.9 12.7 71.4 20 28 A A H X S+ 0 0 0 -4,-1.7 4,-2.0 -5,-0.4 -1,-0.2 0.916 113.4 48.9 -55.3 -46.1 13.4 10.7 69.3 21 29 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.838 108.2 53.9 -65.7 -34.6 11.3 13.8 68.7 22 30 A Q H X S+ 0 0 0 -4,-2.1 4,-2.5 39,-0.2 -2,-0.2 0.949 107.7 49.5 -66.6 -48.7 14.4 15.8 67.7 23 31 A L H X S+ 0 0 5 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.922 110.1 52.9 -52.8 -44.7 15.4 13.2 65.1 24 32 A L H <>S+ 0 0 0 -4,-2.0 5,-2.7 1,-0.2 3,-0.2 0.930 108.5 48.5 -58.0 -48.6 11.8 13.4 63.8 25 33 A A H ><5S+ 0 0 9 -4,-2.5 3,-1.7 1,-0.2 -1,-0.2 0.909 109.3 54.1 -56.9 -40.6 12.0 17.2 63.5 26 34 A W H 3<5S+ 0 0 2 -4,-2.5 366,-0.2 1,-0.3 -1,-0.2 0.839 104.6 53.9 -65.0 -30.2 15.3 16.8 61.6 27 35 A Y T 3<5S- 0 0 0 -4,-1.8 -24,-2.7 -3,-0.2 -23,-0.4 0.335 136.0 -85.6 -88.2 7.5 13.8 14.4 59.1 28 36 A G T < 5S+ 0 0 17 -3,-1.7 -23,-0.6 1,-0.3 -3,-0.2 0.330 78.6 144.9 113.7 -5.6 11.1 17.1 58.4 29 37 A A < - 0 0 9 -5,-2.7 2,-1.0 -25,-0.2 -1,-0.3 -0.250 53.3-122.3 -67.0 152.3 8.4 16.6 61.1 30 38 A D E -a 7 0A 48 -24,-3.2 -22,-2.5 -27,-0.3 2,-0.6 -0.819 41.2-169.7 -93.0 97.4 6.5 19.5 62.6 31 39 A V E -a 8 0A 3 -2,-1.0 35,-2.1 33,-0.5 2,-0.4 -0.804 15.6-174.0-104.4 121.9 7.3 19.0 66.2 32 40 A I E -ac 9 66A 0 -24,-3.0 -22,-3.5 -2,-0.6 2,-0.6 -0.908 13.2-150.0-109.0 141.8 5.7 20.8 69.1 33 41 A K E -ac 10 67A 0 33,-3.2 35,-3.0 -2,-0.4 2,-0.6 -0.938 5.3-154.8-113.2 111.1 7.0 20.3 72.7 34 42 A I E + c 0 68A 1 -24,-1.6 2,-0.3 -2,-0.6 35,-0.2 -0.796 23.2 178.8 -89.6 118.7 4.3 20.6 75.4 35 43 A E E - c 0 69A 7 33,-2.8 35,-2.7 -2,-0.6 3,-0.1 -0.886 32.9 -99.5-127.2 149.8 6.1 21.6 78.6 36 44 A R > - 0 0 146 -2,-0.3 4,-1.4 33,-0.2 3,-0.2 -0.320 54.7 -89.1 -70.7 149.3 4.9 22.4 82.1 37 45 A V T 4 S+ 0 0 34 1,-0.2 2,-1.6 2,-0.2 3,-0.2 -0.215 98.4 3.4 -62.0 146.0 4.6 26.1 82.9 38 46 A G T 4 S+ 0 0 47 1,-0.2 -1,-0.2 -3,-0.1 361,-0.1 -0.237 136.3 33.1 87.1 -49.7 7.5 28.1 84.3 39 47 A V T 4 S- 0 0 58 -2,-1.6 -1,-0.2 -3,-0.2 5,-0.2 0.689 82.5-173.4-114.2 -30.3 10.2 25.4 84.3 40 48 A G < + 0 0 2 -4,-1.4 5,-0.1 -3,-0.2 -1,-0.1 -0.173 57.2 8.4 66.4-164.2 9.4 23.3 81.3 41 49 A D S > S- 0 0 6 1,-0.1 3,-2.3 2,-0.1 4,-0.4 -0.175 78.1-121.5 -43.9 131.9 11.4 20.1 80.5 42 50 A I G > S+ 0 0 92 1,-0.3 3,-1.0 2,-0.2 4,-0.4 0.786 108.8 70.1 -49.7 -30.1 13.7 19.3 83.5 43 51 A T G 3 S+ 0 0 0 1,-0.2 15,-0.9 2,-0.2 3,-0.5 0.707 83.7 71.2 -65.1 -19.6 16.7 19.5 81.1 44 52 A R G < S+ 0 0 2 -3,-2.3 11,-2.2 1,-0.2 -1,-0.2 0.857 109.6 29.2 -64.2 -35.8 16.3 23.3 80.8 45 53 A N S < S+ 0 0 85 -3,-1.0 2,-0.7 -4,-0.4 3,-0.4 0.266 92.5 112.6-110.5 9.7 17.5 24.0 84.3 46 54 A Q S S- 0 0 32 -3,-0.5 11,-0.4 -4,-0.4 12,-0.2 -0.770 96.1 -22.7 -95.4 112.7 19.8 21.1 84.9 47 55 A L S S- 0 0 22 -2,-0.7 9,-0.4 1,-0.2 -1,-0.2 0.926 79.2-164.2 57.9 49.0 23.5 22.0 85.1 48 56 A R - 0 0 83 -3,-0.4 -1,-0.2 7,-0.2 7,-0.1 -0.439 15.7-167.6 -58.8 134.4 23.3 25.3 83.3 49 57 A D S S+ 0 0 19 1,-0.3 -1,-0.2 5,-0.2 6,-0.1 0.611 84.4 47.6 -98.4 -19.1 26.7 26.6 82.2 50 58 A I S > S- 0 0 34 3,-0.3 3,-2.1 1,-0.1 -1,-0.3 -0.983 87.1-141.1-121.3 117.1 25.3 30.0 81.4 51 59 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.806 95.5 32.2 -51.9 -47.4 23.0 31.3 84.2 52 60 A D T 3 S+ 0 0 135 322,-0.1 2,-0.4 2,-0.1 3,-0.0 0.098 107.7 83.1-102.7 22.8 20.2 32.9 82.2 53 61 A A S < S- 0 0 3 -3,-2.1 -3,-0.3 322,-0.0 -4,-0.1 -0.949 90.5 -93.8-120.7 147.5 20.3 30.5 79.3 54 62 A D - 0 0 17 -2,-0.4 -5,-0.2 1,-0.1 -9,-0.2 -0.233 53.5 -99.9 -52.5 143.0 18.8 27.1 78.8 55 63 A A > - 0 0 0 -11,-2.2 4,-2.0 -12,-0.2 3,-0.5 -0.258 22.7-117.7 -65.7 156.1 21.2 24.3 79.8 56 64 A L H > S+ 0 0 1 -9,-0.4 4,-2.5 1,-0.2 5,-0.2 0.790 112.5 69.1 -65.6 -30.1 23.0 22.4 77.1 57 65 A Y H 4 S+ 0 0 20 -11,-0.4 -1,-0.2 -14,-0.2 4,-0.2 0.948 108.4 37.6 -51.2 -47.6 21.3 19.3 78.2 58 66 A F H >> S+ 0 0 0 -15,-0.9 3,-1.9 -3,-0.5 4,-1.1 0.946 114.3 51.9 -70.0 -49.1 18.1 20.8 76.8 59 67 A T H 3< S+ 0 0 0 -4,-2.0 3,-0.5 1,-0.3 4,-0.4 0.864 107.3 53.6 -64.1 -33.8 19.5 22.5 73.7 60 68 A M T 3< S+ 0 0 2 -4,-2.5 -1,-0.3 1,-0.2 321,-0.3 0.510 116.7 39.4 -76.9 -4.7 21.2 19.4 72.5 61 69 A L T <4 S+ 0 0 2 -3,-1.9 -39,-0.2 -4,-0.2 -1,-0.2 0.432 115.9 46.5-120.3 -4.3 17.9 17.5 72.7 62 70 A N >< + 0 0 0 -4,-1.1 3,-1.1 -3,-0.5 -2,-0.1 0.192 65.9 141.6-134.9 25.1 15.4 20.0 71.5 63 71 A C T 3 S+ 0 0 0 -4,-0.4 333,-0.2 1,-0.2 332,-0.2 -0.294 72.3 19.8 -58.1 148.8 16.6 21.7 68.2 64 72 A N T 3 S+ 0 0 34 330,-1.1 -33,-0.5 331,-0.7 2,-0.3 0.659 98.1 120.0 65.9 17.8 14.0 22.4 65.6 65 73 A K < - 0 0 6 -3,-1.1 2,-0.4 330,-0.3 -1,-0.2 -0.782 58.6-133.0-107.3 157.1 11.0 22.2 68.0 66 74 A R E -c 32 0A 30 -35,-2.1 -33,-3.2 -2,-0.3 2,-0.5 -0.923 23.8-132.8-104.8 135.8 8.4 24.7 69.0 67 75 A S E -c 33 0A 0 -2,-0.4 335,-1.7 331,-0.3 2,-0.5 -0.777 18.9-172.6 -96.4 125.3 7.7 25.2 72.7 68 76 A V E -c 34 0A 0 -35,-3.0 -33,-2.8 -2,-0.5 2,-0.5 -0.978 13.8-150.6-112.1 117.3 4.1 25.2 74.0 69 77 A E E +c 35 0A 21 -2,-0.5 2,-0.3 357,-0.2 -33,-0.2 -0.786 32.9 158.6 -85.4 125.5 3.9 26.1 77.8 70 78 A L - 0 0 2 -35,-2.7 2,-1.1 -2,-0.5 356,-0.2 -0.943 44.1-139.5-159.3 126.1 0.8 24.4 79.1 71 79 A N > - 0 0 55 354,-2.5 3,-1.4 -2,-0.3 6,-0.4 -0.736 21.8-176.7 -90.5 98.8 -0.6 23.3 82.5 72 80 A T T 3 S+ 0 0 19 -2,-1.1 -1,-0.2 1,-0.3 -36,-0.0 0.382 73.8 70.3 -82.4 5.6 -2.2 19.9 81.6 73 81 A K T 3 S+ 0 0 156 4,-0.0 -1,-0.3 5,-0.0 -2,-0.1 0.445 86.9 81.1 -95.2 -1.3 -3.6 19.4 85.0 74 82 A T S <> S- 0 0 33 -3,-1.4 4,-2.8 351,-0.1 5,-0.2 -0.741 87.1-122.1 -98.8 151.3 -6.2 22.2 84.5 75 83 A P H > S+ 0 0 68 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.882 115.7 48.9 -60.4 -34.3 -9.4 21.7 82.7 76 84 A E H > S+ 0 0 77 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.927 112.8 47.2 -66.4 -43.9 -8.4 24.5 80.2 77 85 A G H > S+ 0 0 0 -6,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.857 110.3 53.0 -66.0 -35.6 -5.0 22.9 79.7 78 86 A K H X S+ 0 0 20 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.912 106.9 52.0 -63.7 -43.3 -6.5 19.5 79.2 79 87 A A H X S+ 0 0 46 -4,-1.9 4,-1.5 -5,-0.2 -2,-0.2 0.901 110.5 48.3 -60.0 -44.1 -8.9 20.9 76.5 80 88 A V H X S+ 0 0 2 -4,-2.0 4,-2.1 1,-0.2 3,-0.5 0.953 108.9 53.9 -59.5 -49.6 -5.9 22.4 74.7 81 89 A F H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.870 105.6 54.0 -52.4 -41.1 -4.0 19.1 75.0 82 90 A E H X S+ 0 0 45 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.874 106.9 50.2 -65.8 -38.4 -6.9 17.3 73.4 83 91 A K H X S+ 0 0 105 -4,-1.5 4,-1.6 -3,-0.5 -1,-0.2 0.870 110.4 50.6 -64.7 -38.9 -6.9 19.6 70.4 84 92 A C H X S+ 0 0 1 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.903 107.9 53.0 -62.5 -43.3 -3.1 19.0 70.0 85 93 A I H < S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.865 109.1 48.7 -62.0 -38.3 -3.7 15.3 70.1 86 94 A K H < S+ 0 0 118 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.824 112.6 49.0 -70.9 -31.1 -6.3 15.6 67.3 87 95 A W H < S+ 0 0 43 -4,-1.6 -2,-0.2 -5,-0.1 -1,-0.2 0.838 100.3 90.3 -71.5 -32.1 -3.8 17.7 65.3 88 96 A A < - 0 0 2 -4,-2.0 -80,-0.2 1,-0.1 3,-0.1 -0.274 51.2-169.6 -78.8 147.0 -1.0 15.2 65.9 89 97 A D S S+ 0 0 22 -82,-2.9 29,-2.3 1,-0.3 2,-0.4 0.725 87.4 27.8 -87.6 -32.6 0.2 12.2 63.8 90 98 A I E -bd 8 118A 0 -83,-2.2 -81,-2.9 27,-0.2 2,-0.4 -0.989 61.0-170.4-137.8 134.5 2.5 11.2 66.7 91 99 A L E -bd 9 119A 0 27,-2.4 29,-2.7 -2,-0.4 2,-0.4 -0.999 10.7-166.6-124.7 123.8 2.4 11.7 70.5 92 100 A L E +bd 10 120A 1 -83,-2.4 -81,-2.4 -2,-0.4 2,-0.4 -0.950 10.7 174.1-115.7 134.7 5.5 10.7 72.5 93 101 A E E +bd 11 121A 1 27,-2.6 29,-2.4 -2,-0.4 -81,-0.2 -0.999 21.9 164.6-143.2 135.7 5.4 10.4 76.3 94 102 A N + 0 0 27 -83,-0.7 -82,-0.1 -2,-0.4 -81,-0.1 -0.072 34.7 134.4-141.5 38.4 7.8 9.3 79.0 95 103 A F - 0 0 43 -84,-0.3 3,-0.1 1,-0.2 5,-0.1 -0.252 67.4 -65.4 -80.6 174.6 6.4 10.6 82.3 96 104 A R S > S- 0 0 163 1,-0.1 3,-2.1 2,-0.1 4,-0.3 -0.161 72.6 -72.4 -64.7 156.9 6.1 8.4 85.4 97 105 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 26,-0.0 -0.147 118.9 11.7 -50.6 139.4 3.8 5.4 85.4 98 106 A G T 3> S+ 0 0 23 -3,-0.1 4,-2.5 1,-0.1 5,-0.2 0.390 92.4 116.6 77.1 -3.3 0.1 6.2 85.5 99 107 A A H <> S+ 0 0 18 -3,-2.1 4,-1.1 2,-0.2 6,-0.2 0.935 76.6 43.6 -68.1 -46.6 0.7 9.9 84.8 100 108 A M H 4>S+ 0 0 0 -4,-0.3 5,-2.1 1,-0.2 3,-0.4 0.916 115.1 51.4 -59.8 -44.6 -1.1 10.0 81.4 101 109 A E H >45S+ 0 0 46 1,-0.2 3,-2.0 3,-0.2 5,-0.2 0.892 102.6 58.3 -60.6 -43.3 -4.0 7.9 82.9 102 110 A R H 3<5S+ 0 0 141 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.810 104.3 52.8 -60.0 -28.3 -4.4 10.2 85.9 103 111 A M T 3<5S- 0 0 14 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.592 125.3-107.0 -78.7 -9.5 -5.0 13.1 83.5 104 112 A G T < 5S+ 0 0 3 -3,-2.0 2,-1.4 -4,-0.3 -3,-0.2 0.354 84.5 126.4 97.7 -2.3 -7.7 10.9 81.9 105 113 A F < + 0 0 2 -5,-2.1 -3,-0.1 -6,-0.2 -2,-0.1 -0.503 30.9 162.5 -92.9 68.3 -5.6 10.2 78.8 106 114 A T > - 0 0 1 -2,-1.4 4,-2.8 -5,-0.2 5,-0.2 -0.394 53.8-110.8 -71.4 160.0 -5.7 6.4 78.7 107 115 A W H > S+ 0 0 25 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.925 120.8 58.4 -56.4 -42.7 -4.7 4.7 75.5 108 116 A E H > S+ 0 0 64 1525,-0.3 4,-0.6 1,-0.2 -1,-0.2 0.875 110.7 42.0 -57.9 -37.3 -8.3 3.6 75.2 109 117 A Y H >> S+ 0 0 4 1524,-0.3 4,-2.5 2,-0.2 3,-1.0 0.934 111.0 54.3 -75.4 -45.7 -9.3 7.3 75.2 110 118 A L H 3X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.3 7,-0.2 0.848 103.8 56.8 -56.1 -38.0 -6.5 8.5 72.9 111 119 A Q H 3< S+ 0 0 73 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.813 111.2 44.0 -61.3 -30.6 -7.5 5.9 70.3 112 120 A Q H << S+ 0 0 89 -3,-1.0 -2,-0.2 -4,-0.6 -1,-0.2 0.837 110.6 52.7 -85.6 -37.5 -11.0 7.5 70.3 113 121 A L H < S+ 0 0 17 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.910 134.4 6.3 -59.7 -44.6 -9.7 11.1 70.3 114 122 A N >< - 0 0 18 -4,-2.4 3,-2.2 -5,-0.2 -1,-0.3 -0.775 61.6-170.7-145.4 95.2 -7.6 10.3 67.2 115 123 A P T 3 S+ 0 0 87 0, 0.0 89,-2.8 0, 0.0 -4,-0.1 0.664 92.7 53.4 -62.0 -14.7 -7.9 6.9 65.6 116 124 A R T 3 S+ 0 0 105 87,-0.3 2,-0.2 -28,-0.1 89,-0.1 0.371 81.8 124.1 -96.8 -0.1 -4.8 7.8 63.5 117 125 A L < - 0 0 1 -3,-2.2 2,-0.6 -7,-0.2 88,-0.4 -0.448 50.2-153.9 -69.0 128.3 -2.7 8.6 66.4 118 126 A I E -d 90 0A 0 -29,-2.3 -27,-2.4 86,-0.3 2,-0.6 -0.934 17.9-162.5 -96.6 118.2 0.6 6.8 66.8 119 127 A Y E -de 91 206A 4 86,-2.6 88,-3.1 -2,-0.6 2,-0.6 -0.912 8.4-168.3-114.3 112.2 1.4 6.8 70.5 120 128 A G E -de 92 207A 0 -29,-2.7 -27,-2.6 -2,-0.6 2,-0.4 -0.899 9.1-177.4-104.5 123.9 4.9 6.1 71.8 121 129 A T E -de 93 208A 15 86,-2.6 88,-1.8 -2,-0.6 2,-0.4 -0.980 9.0-163.0-126.6 126.3 5.3 5.5 75.5 122 130 A V E + e 0 209A 4 -29,-2.4 2,-0.3 -2,-0.4 88,-0.2 -0.885 14.7 167.7-106.8 135.5 8.5 4.9 77.4 123 131 A K E - e 0 210A 44 86,-1.7 88,-2.8 -2,-0.4 89,-0.2 -0.929 45.0-113.4-137.2 164.2 8.7 3.5 81.0 124 132 A G S S+ 0 0 8 -2,-0.3 88,-2.0 86,-0.2 2,-0.3 0.878 97.2 2.6 -62.6 -37.1 11.4 2.1 83.2 125 133 A F S S- 0 0 12 86,-0.2 -1,-0.1 85,-0.2 86,-0.1 -0.914 91.0 -78.0-144.0 163.8 9.9 -1.4 83.1 126 134 A G > - 0 0 25 -2,-0.3 3,-2.0 1,-0.1 5,-0.1 -0.298 51.1-106.8 -61.5 152.7 7.1 -3.4 81.6 127 135 A E T 3 S+ 0 0 169 1,-0.3 -1,-0.1 668,-0.1 5,-0.1 0.752 118.7 45.3 -57.4 -25.4 3.7 -2.9 83.3 128 136 A N T 3 S+ 0 0 122 663,-0.1 -1,-0.3 3,-0.0 666,-0.1 0.131 84.2 122.7-108.3 20.3 3.8 -6.3 84.9 129 137 A S X - 0 0 7 -3,-2.0 3,-1.8 1,-0.1 4,-0.2 -0.564 68.3-130.3 -78.4 143.2 7.4 -6.2 86.2 130 138 A P T 3 S+ 0 0 93 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.698 111.7 57.1 -66.7 -12.3 7.9 -6.6 89.9 131 139 A W T > S+ 0 0 45 1,-0.2 3,-1.3 2,-0.1 -7,-0.0 0.222 70.2 114.3 -97.4 13.4 10.1 -3.5 89.6 132 140 A A T < S+ 0 0 40 -3,-1.8 -1,-0.2 1,-0.3 -7,-0.1 0.756 74.9 53.0 -59.3 -24.6 7.2 -1.4 88.2 133 141 A G T 3 S+ 0 0 80 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.1 0.796 86.2 106.6 -78.9 -27.2 7.2 0.8 91.3 134 142 A V S < S- 0 0 32 -3,-1.3 2,-0.3 1,-0.1 -10,-0.1 -0.229 82.0-106.4 -64.6 134.3 10.9 1.6 91.0 135 143 A S - 0 0 54 642,-0.2 2,-1.8 1,-0.1 -1,-0.1 -0.437 33.6-131.0 -59.3 120.0 12.0 5.1 89.9 136 144 A A + 0 0 42 -2,-0.3 2,-0.2 -4,-0.1 -1,-0.1 -0.475 42.2 159.6 -85.7 75.4 13.4 4.7 86.4 137 145 A Y > - 0 0 56 -2,-1.8 4,-2.3 1,-0.1 3,-0.4 -0.550 53.5-104.6 -88.8 158.3 16.7 6.5 86.3 138 146 A E H > S+ 0 0 42 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.908 121.5 45.7 -46.9 -54.0 19.5 5.8 83.8 139 147 A N H > S+ 0 0 8 549,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.823 109.1 57.1 -64.7 -31.5 21.7 3.8 86.1 140 148 A V H > S+ 0 0 3 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.935 107.4 48.0 -59.9 -48.6 18.6 1.8 87.3 141 149 A A H X S+ 0 0 3 -4,-2.3 4,-2.0 1,-0.2 6,-0.3 0.907 110.4 51.0 -59.5 -43.9 17.9 0.7 83.8 142 150 A Q H <>S+ 0 0 1 -4,-2.0 6,-1.8 1,-0.2 5,-0.7 0.852 112.5 47.3 -63.9 -35.7 21.5 -0.3 83.2 143 151 A C H <5S+ 0 0 0 -4,-1.9 638,-2.4 4,-0.2 3,-0.3 0.820 115.8 43.8 -72.3 -33.4 21.4 -2.4 86.4 144 152 A A H <5S+ 0 0 0 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.714 109.7 56.6 -83.4 -22.7 18.1 -4.0 85.5 145 153 A G T <5S- 0 0 0 -4,-2.0 -1,-0.2 -5,-0.2 74,-0.2 0.488 115.4-103.4 -93.7 -5.2 19.0 -4.7 81.9 146 154 A G T >5S+ 0 0 0 -4,-0.4 4,-1.2 -3,-0.3 637,-0.2 0.214 90.8 110.0 106.3 -14.2 22.1 -6.8 82.5 147 155 A A H >>4 S+ 0 0 0 -6,-1.8 24,-1.3 1,-0.2 3,-1.0 0.912 110.6 57.7 -61.8 -38.9 26.2 -3.3 84.9 149 157 A S H 34 S+ 0 0 0 632,-0.3 -1,-0.2 -7,-0.3 -2,-0.2 0.846 117.1 34.0 -55.6 -34.1 26.4 -7.0 85.9 150 158 A T H << S+ 0 0 4 -4,-1.2 103,-0.6 -3,-0.6 2,-0.5 0.330 103.9 84.7-110.8 6.7 28.5 -7.7 82.8 151 159 A T S << S+ 0 0 1 -3,-1.0 21,-1.4 -4,-0.7 2,-0.3 -0.943 79.0 27.5-112.5 131.0 30.5 -4.5 82.5 152 160 A G S S- 0 0 5 -2,-0.5 102,-2.1 452,-0.4 2,-0.3 -0.919 96.6 -35.1 126.1-151.3 33.7 -3.9 84.5 153 161 A Y - 0 0 35 17,-0.5 99,-0.2 -2,-0.3 100,-0.1 -0.782 46.8-126.0-110.8 156.7 36.3 -6.4 85.8 154 162 A W - 0 0 3 -2,-0.3 2,-0.4 98,-0.2 16,-0.1 -0.426 30.6-112.1 -83.9 168.5 36.1 -9.9 87.2 155 163 A N S S- 0 0 22 -2,-0.1 12,-0.1 14,-0.1 2,-0.1 -0.858 72.0 -2.0-102.4 142.3 37.6 -10.7 90.6 156 164 A G S S+ 0 0 29 10,-0.5 -2,-0.1 -2,-0.4 88,-0.1 -0.382 92.5 51.4 82.8-159.3 40.6 -13.0 91.1 157 165 A A S S+ 0 0 48 1,-0.1 88,-0.4 86,-0.1 -2,-0.1 -0.306 95.1 43.5 -68.4 143.0 42.6 -14.9 88.5 158 166 A P S S- 0 0 20 0, 0.0 2,-0.3 0, 0.0 -4,-0.1 0.448 86.3-151.5 -79.8 137.4 43.8 -13.9 86.1 159 167 A L + 0 0 131 -2,-0.1 2,-0.3 -4,-0.0 -2,-0.1 -0.561 20.3 179.6 -73.8 130.2 45.1 -10.8 87.9 160 168 A V > - 0 0 23 -2,-0.3 3,-1.5 1,-0.1 157,-0.0 -0.889 39.0-103.1-133.6 163.6 45.5 -7.8 85.5 161 169 A D T 3 S+ 0 0 94 -2,-0.3 438,-0.1 1,-0.3 -1,-0.1 0.814 112.5 50.9 -55.7 -41.1 46.6 -4.2 86.0 162 170 A G T 3 S+ 0 0 11 433,-0.1 -1,-0.3 438,-0.1 433,-0.2 0.464 85.4 113.6 -84.9 -1.5 43.2 -2.4 85.9 163 171 A Q < - 0 0 11 -3,-1.5 -8,-0.1 1,-0.1 436,-0.1 -0.356 69.0-120.0 -67.0 145.8 41.6 -4.6 88.6 164 172 A A - 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0 0 29 -5,-2.1 -1,-0.3 -8,-0.1 2,-0.1 -0.532 44.5-127.5 -72.8 142.5 9.1 29.2 115.4 1274 421 C S > - 0 0 46 -2,-0.2 4,-2.5 1,-0.1 3,-0.2 -0.397 26.6-102.4 -82.3 165.0 10.1 32.8 115.8 1275 422 C A H > S+ 0 0 75 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.845 123.8 53.6 -54.1 -34.6 8.2 35.8 114.4 1276 423 C E H > S+ 0 0 143 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.890 108.2 46.4 -69.7 -42.9 10.8 35.9 111.6 1277 424 C E H > S+ 0 0 91 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.888 112.1 52.3 -67.2 -39.3 10.4 32.2 110.6 1278 425 C I H X S+ 0 0 18 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.901 110.6 47.6 -61.8 -42.8 6.6 32.6 110.7 1279 426 C K H X S+ 0 0 130 -4,-2.0 4,-3.2 -5,-0.2 5,-0.2 0.879 108.9 54.7 -66.2 -38.9 6.8 35.7 108.4 1280 427 C S H X S+ 0 0 41 -4,-2.2 4,-2.4 2,-0.2 6,-0.2 0.963 108.2 48.5 -59.1 -51.2 9.1 33.8 106.0 1281 428 C L H <>S+ 0 0 15 -4,-2.3 5,-2.9 2,-0.2 6,-1.0 0.923 114.9 45.4 -55.9 -45.5 6.6 31.0 105.7 1282 429 C R H ><5S+ 0 0 79 -4,-2.1 3,-2.1 1,-0.2 -2,-0.2 0.976 113.3 48.5 -62.8 -53.1 3.8 33.4 105.0 1283 430 C D H 3<5S+ 0 0 94 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.795 111.6 50.5 -58.3 -31.7 5.8 35.5 102.5 1284 431 C K T 3<5S- 0 0 121 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.213 115.4-114.8 -94.1 14.7 6.9 32.4 100.6 1285 432 C K T < 5S+ 0 0 108 -3,-2.1 -3,-0.2 -5,-0.1 -2,-0.1 0.810 80.9 124.5 59.5 33.6 3.3 31.1 100.4 1286 433 C I S - 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