==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 27-SEP-04 1XK6 . COMPND 2 MOLECULE: CROTONOBETAINYL-COA:CARNITINE COA-TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR E.S.RANGARAJAN,Y.LI,P.IANNUZZI,M.CYGLER,A.MATTE . 1608 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 58613.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1159 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 122 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 130 8.1 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 . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 18 1.1 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 . 128 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 209 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 467 29.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 36 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 7 4 4 10 10 4 1 15 0 1 3 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 8 8 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 PARALLEL BRIDGES PER LADDER . 13 11 1 3 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 . 5 3 0 4 0 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 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 4 A L 0 0 42 0, 0.0 2,-0.2 0, 0.0 63,-0.0 0.000 360.0 360.0 360.0 150.8 18.5 34.0 -26.2 2 5 A P + 0 0 114 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.413 360.0 117.9 -64.5 126.0 20.1 31.4 -28.5 3 6 A X - 0 0 52 -2,-0.2 33,-0.0 33,-0.0 2,-0.0 -0.875 64.2 -86.0-177.2 152.6 18.3 28.0 -28.6 4 7 A P - 0 0 53 0, 0.0 2,-0.6 0, 0.0 361,-0.1 -0.342 41.5-115.9 -65.2 151.0 16.5 25.8 -31.1 5 8 A K + 0 0 168 5,-0.1 2,-0.3 6,-0.0 30,-0.1 -0.834 61.1 125.0 -90.2 117.6 12.8 26.4 -31.8 6 9 A F + 0 0 12 -2,-0.6 3,-0.1 28,-0.3 356,-0.1 -0.985 31.8 37.3-164.0 160.9 10.8 23.3 -30.7 7 10 A G S > S- 0 0 1 354,-0.6 3,-1.0 -2,-0.3 27,-0.1 0.101 88.6 -70.6 82.5 169.1 8.0 22.1 -28.6 8 11 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 26,-0.2 0.713 129.7 54.0 -70.7 -18.8 4.5 23.5 -27.7 9 12 A L T > S+ 0 0 0 24,-2.5 3,-2.1 21,-0.2 27,-0.3 0.254 72.1 143.5-105.0 13.1 6.1 26.2 -25.6 10 13 A A T < S+ 0 0 19 -3,-1.0 25,-0.2 23,-0.3 3,-0.1 -0.238 72.7 18.8 -46.9 131.4 8.5 27.7 -28.1 11 14 A G T 3 S+ 0 0 53 23,-0.6 -1,-0.2 1,-0.3 2,-0.2 0.118 91.3 127.0 92.9 -21.3 8.7 31.4 -27.7 12 15 A L < - 0 0 4 -3,-2.1 24,-3.0 18,-0.1 2,-0.7 -0.502 52.1-143.3 -73.0 134.9 7.3 31.5 -24.2 13 16 A R E +a 36 0A 110 -2,-0.2 74,-2.1 22,-0.2 75,-1.7 -0.892 23.6 176.7-107.6 112.6 9.5 33.3 -21.7 14 17 A V E -ab 37 88A 1 22,-3.4 24,-2.7 -2,-0.7 2,-0.4 -0.920 9.1-173.5-116.9 141.3 9.6 31.8 -18.2 15 18 A V E -ab 38 89A 2 73,-2.6 75,-2.6 -2,-0.4 2,-0.4 -0.997 6.0-168.6-130.8 137.3 11.7 32.8 -15.1 16 19 A F E -ab 39 90A 0 22,-2.5 24,-2.4 -2,-0.4 2,-0.5 -0.983 12.8-165.4-130.8 143.1 12.0 31.0 -11.8 17 20 A S E +ab 40 91A 21 73,-2.7 75,-2.4 -2,-0.4 2,-0.3 -0.988 50.3 81.7-120.9 118.1 13.3 31.8 -8.4 18 21 A G - 0 0 9 22,-0.7 2,-0.2 -2,-0.5 75,-0.1 -0.891 56.6-122.3 162.8 168.4 13.8 28.9 -6.0 19 22 A I + 0 0 90 -2,-0.3 4,-0.4 73,-0.1 2,-0.2 -0.775 65.3 9.9-129.8 171.8 16.1 26.1 -5.1 20 23 A E S S- 0 0 54 -2,-0.2 29,-0.0 1,-0.1 27,-0.0 -0.374 109.1 -35.3 63.0-121.8 16.1 22.3 -4.8 21 24 A I S > S+ 0 0 5 -2,-0.2 4,-3.2 3,-0.1 5,-0.3 0.923 114.7 56.1-105.1 -64.8 13.0 20.6 -6.2 22 25 A A H > S+ 0 0 14 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.860 116.1 29.5 -50.7 -63.5 9.5 22.1 -6.0 23 26 A G H > S+ 0 0 2 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.939 123.2 47.7 -61.5 -54.5 9.9 25.6 -7.7 24 27 A P H > S+ 0 0 0 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.847 109.1 54.9 -56.9 -35.5 12.7 24.6 -10.1 25 28 A F H X S+ 0 0 4 -4,-3.2 4,-1.7 2,-0.2 -2,-0.2 0.916 108.8 49.3 -63.4 -43.8 10.8 21.4 -11.2 26 29 A A H X S+ 0 0 0 -4,-1.7 4,-0.7 -5,-0.3 -1,-0.2 0.927 116.7 40.8 -57.6 -49.3 7.8 23.7 -12.1 27 30 A G H >X S+ 0 0 0 -4,-2.2 3,-0.9 1,-0.2 4,-0.8 0.915 113.3 51.9 -68.3 -45.3 10.0 26.1 -14.1 28 31 A Q H 3X S+ 0 0 2 -4,-3.0 4,-1.9 1,-0.2 3,-0.4 0.796 95.4 69.7 -67.0 -28.6 12.2 23.5 -15.8 29 32 A X H 3X S+ 0 0 3 -4,-1.7 4,-1.0 1,-0.3 -1,-0.2 0.886 96.0 55.3 -57.8 -35.8 9.2 21.5 -17.0 30 33 A F H <<>S+ 0 0 0 -3,-0.9 5,-2.3 -4,-0.7 3,-0.4 0.881 105.6 52.5 -58.9 -40.3 8.5 24.5 -19.4 31 34 A A H ><5S+ 0 0 0 -4,-0.8 3,-1.4 -3,-0.4 -2,-0.2 0.826 100.5 60.4 -66.7 -35.9 12.1 24.0 -20.7 32 35 A E H 3<5S+ 0 0 5 -4,-1.9 331,-0.5 1,-0.2 -1,-0.2 0.841 109.5 45.4 -54.6 -33.7 11.5 20.3 -21.4 33 36 A W T 3<5S- 0 0 0 -4,-1.0 -24,-2.5 -3,-0.4 -23,-0.3 0.089 131.1 -84.8-108.5 21.2 8.7 21.5 -23.7 34 37 A G T < 5S+ 0 0 1 -3,-1.4 -23,-0.6 1,-0.3 -28,-0.3 0.341 78.1 137.7 105.2 -5.9 10.5 24.3 -25.6 35 38 A A < - 0 0 0 -5,-2.3 2,-0.8 -25,-0.2 -1,-0.3 -0.279 60.2-113.7 -69.2 155.0 10.2 27.4 -23.4 36 39 A E E -a 13 0A 19 -24,-3.0 -22,-3.4 -27,-0.3 2,-0.5 -0.864 44.3-173.0 -84.0 110.3 13.0 29.9 -22.8 37 40 A V E -a 14 0A 0 -2,-0.8 27,-2.5 25,-0.4 2,-0.6 -0.947 15.1-158.2-118.4 122.5 13.5 29.4 -19.1 38 41 A I E -ac 15 64A 4 -24,-2.7 -22,-2.5 -2,-0.5 2,-0.6 -0.884 7.6-153.1-101.1 121.7 15.8 31.5 -16.9 39 42 A W E -ac 16 65A 0 25,-3.6 27,-3.1 -2,-0.6 2,-0.5 -0.848 11.7-150.2 -94.9 113.9 17.0 29.9 -13.7 40 43 A I E +ac 17 66A 9 -24,-2.4 -22,-0.7 -2,-0.6 2,-0.3 -0.756 18.2 176.9 -89.1 128.6 17.8 32.6 -11.0 41 44 A E E - c 0 67A 6 25,-2.6 27,-1.8 -2,-0.5 5,-0.1 -0.926 32.8-104.4-122.0 153.9 20.5 31.8 -8.5 42 45 A N - 0 0 90 3,-0.4 27,-0.1 -2,-0.3 5,-0.1 -0.106 29.4-119.8 -65.9 173.0 21.8 34.0 -5.8 43 46 A V S S+ 0 0 29 353,-0.2 -1,-0.1 24,-0.1 354,-0.1 0.948 103.5 33.4 -85.3 -53.7 25.2 35.7 -6.1 44 47 A A S S+ 0 0 84 1,-0.2 2,-0.4 352,-0.1 -1,-0.1 0.750 126.9 33.7 -78.7 -26.8 27.4 34.4 -3.2 45 48 A W S S- 0 0 210 0, 0.0 -3,-0.4 0, 0.0 -1,-0.2 -0.995 75.4-140.3-133.5 138.0 25.8 31.0 -3.1 46 49 A A - 0 0 35 -2,-0.4 -3,-0.1 1,-0.2 -5,-0.0 -0.392 46.9 -65.1 -86.8 167.6 24.4 28.8 -5.9 47 50 A D > - 0 0 4 1,-0.2 3,-1.6 -5,-0.1 -1,-0.2 -0.301 45.0-132.3 -47.1 128.7 21.3 26.6 -5.9 48 51 A T G > S+ 0 0 64 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.649 98.3 80.2 -66.5 -15.5 21.8 23.8 -3.4 49 52 A I G > S+ 0 0 0 1,-0.3 3,-2.1 2,-0.2 -1,-0.3 0.832 77.8 73.8 -56.2 -29.4 20.7 21.2 -5.9 50 53 A R G < S+ 0 0 61 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.623 80.4 69.0 -66.4 -16.9 24.2 21.5 -7.4 51 54 A V G < S+ 0 0 120 -3,-1.6 -1,-0.3 -4,-0.1 -2,-0.2 0.700 78.1 96.6 -72.7 -20.8 25.7 19.5 -4.5 52 55 A Q S < S- 0 0 40 -3,-2.1 961,-0.0 -4,-0.3 -3,-0.0 -0.566 76.8-138.7 -70.3 131.7 23.8 16.4 -5.9 53 56 A P S S- 0 0 87 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.756 82.8 -4.5 -67.3 -28.3 26.3 14.4 -8.0 54 57 A N S >> S+ 0 0 32 959,-0.2 3,-1.8 2,-0.0 4,-0.6 0.666 110.6 76.9-134.9 -44.6 24.0 13.4 -10.9 55 58 A Y H >> S+ 0 0 2 958,-0.4 4,-2.5 1,-0.3 3,-1.7 0.819 88.7 62.6 -46.9 -44.7 20.3 14.4 -10.6 56 59 A P H 3> S+ 0 0 3 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.766 91.1 67.1 -59.9 -25.9 20.8 18.2 -11.4 57 60 A Q H <4 S+ 0 0 32 -3,-1.8 311,-0.2 1,-0.2 -2,-0.2 0.851 114.0 32.2 -62.2 -33.1 22.1 17.2 -14.9 58 61 A L H X< S+ 0 0 0 -3,-1.7 3,-1.2 -4,-0.6 -1,-0.2 0.904 120.5 48.9 -79.7 -52.3 18.5 16.0 -15.5 59 62 A S H 3< S+ 0 0 3 -4,-2.5 -2,-0.2 1,-0.3 -31,-0.1 0.563 119.8 36.7 -74.3 -8.8 16.6 18.5 -13.3 60 63 A R T >< S+ 0 0 2 -4,-1.9 3,-0.8 -5,-0.3 -1,-0.3 0.210 84.7 126.8-126.9 14.7 18.4 21.6 -14.7 61 64 A R T < + 0 0 0 -3,-1.2 306,-0.2 1,-0.2 307,-0.1 -0.260 68.8 25.7 -68.6 160.2 18.8 20.7 -18.4 62 65 A N T 3 S+ 0 0 0 304,-2.9 -25,-0.4 1,-0.2 2,-0.3 0.678 97.8 129.8 62.3 20.9 17.6 23.0 -21.2 63 66 A L < - 0 0 0 -3,-0.8 2,-0.4 304,-0.3 -1,-0.2 -0.732 55.7-138.4-110.3 153.5 17.9 26.0 -18.8 64 67 A H E -c 38 0A 3 -27,-2.5 -25,-3.6 -2,-0.3 2,-0.6 -0.910 26.5-137.8-102.0 137.1 19.6 29.5 -19.0 65 68 A A E -c 39 0A 0 -2,-0.4 309,-2.2 -27,-0.2 2,-0.4 -0.869 21.5-179.8-106.9 119.1 21.4 30.5 -15.8 66 69 A L E -c 40 0A 1 -27,-3.1 -25,-2.6 -2,-0.6 2,-0.6 -0.955 11.2-161.9-113.0 132.9 21.1 34.0 -14.3 67 70 A S E +cD 41 399A 0 332,-0.5 332,-1.6 -2,-0.4 2,-0.3 -0.954 34.5 138.5-114.6 111.5 22.9 35.0 -11.1 68 71 A L E - D 0 398A 1 -27,-1.8 2,-1.2 -2,-0.6 330,-0.2 -0.990 56.9-126.0-156.4 137.1 21.4 38.1 -9.7 69 72 A N > - 0 0 42 328,-2.6 3,-0.8 -2,-0.3 10,-0.2 -0.778 31.4-176.0 -84.8 95.7 20.4 39.6 -6.3 70 73 A I T 3 S+ 0 0 3 -2,-1.2 -1,-0.1 1,-0.2 10,-0.1 0.529 73.4 53.3 -77.1 -6.2 16.8 40.4 -7.2 71 74 A F T 3 S+ 0 0 53 1,-0.1 2,-0.5 8,-0.1 -1,-0.2 0.594 95.6 74.0-102.7 -12.5 16.0 42.0 -3.9 72 75 A K S X> S- 0 0 107 -3,-0.8 3,-1.9 325,-0.1 4,-0.8 -0.912 95.3 -72.2-120.1 124.2 18.7 44.7 -3.6 73 76 A D H 3> S+ 0 0 94 -2,-0.5 4,-1.6 1,-0.3 3,-0.5 -0.012 117.3 6.7 48.7-122.5 19.3 48.0 -5.4 74 77 A E H 3> S+ 0 0 59 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.723 129.1 61.1 -66.8 -23.8 20.4 47.7 -9.0 75 78 A G H <> S+ 0 0 0 -3,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.858 104.3 48.2 -68.0 -38.3 19.8 43.9 -8.8 76 79 A R H X S+ 0 0 77 -4,-0.8 4,-2.6 -3,-0.5 -2,-0.2 0.869 110.5 52.5 -66.2 -40.5 16.2 44.6 -8.1 77 80 A E H X S+ 0 0 119 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.905 110.1 47.5 -60.2 -46.1 16.1 47.0 -11.0 78 81 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.887 112.7 49.2 -65.0 -42.2 17.5 44.4 -13.4 79 82 A F H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.939 112.3 46.5 -61.4 -50.3 15.0 41.8 -12.1 80 83 A L H X S+ 0 0 5 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.811 111.1 53.3 -66.1 -29.6 12.0 44.0 -12.5 81 84 A K H >< S+ 0 0 86 -4,-1.9 3,-0.7 -5,-0.2 4,-0.4 0.893 107.2 51.8 -65.9 -42.3 13.3 45.0 -16.0 82 85 A L H >< S+ 0 0 9 -4,-2.1 3,-1.2 1,-0.2 4,-0.3 0.869 101.9 61.4 -60.9 -37.9 13.5 41.3 -16.9 83 86 A X H >< S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.2 -1,-0.2 0.810 87.3 74.4 -58.3 -31.3 9.9 41.0 -15.7 84 87 A E T << S+ 0 0 78 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.797 109.4 28.3 -55.8 -32.2 8.8 43.4 -18.4 85 88 A T T < S+ 0 0 80 -3,-1.2 2,-0.4 -4,-0.4 -1,-0.3 0.227 98.8 110.5-111.9 11.4 9.3 40.8 -21.1 86 89 A T < - 0 0 4 -3,-1.5 -72,-0.2 -4,-0.3 3,-0.1 -0.723 45.9-168.4 -91.5 134.5 8.6 37.7 -19.0 87 90 A D S S+ 0 0 56 -74,-2.1 29,-2.1 -2,-0.4 2,-0.4 0.871 75.6 20.9 -84.2 -44.4 5.4 35.7 -19.5 88 91 A I E -be 14 116A 0 -75,-1.7 -73,-2.6 27,-0.2 2,-0.5 -0.995 59.6-167.9-133.0 131.3 5.5 33.5 -16.4 89 92 A F E -be 15 117A 0 27,-3.1 29,-3.0 -2,-0.4 2,-0.5 -0.974 8.1-170.1-117.1 119.1 7.3 34.0 -13.1 90 93 A I E +be 16 118A 0 -75,-2.6 -73,-2.7 -2,-0.5 2,-0.4 -0.930 8.5 177.6-106.6 125.8 7.5 31.0 -10.7 91 94 A E E -be 17 119A 0 27,-3.1 29,-3.1 -2,-0.5 2,-0.5 -0.994 17.0-162.9-130.6 135.9 8.8 31.6 -7.2 92 95 A A E + e 0 120A 29 -75,-2.4 2,-0.3 -2,-0.4 29,-0.2 -0.977 35.6 134.6-111.9 125.3 9.2 29.2 -4.3 93 96 A S - 0 0 26 27,-1.7 2,-1.4 -2,-0.5 29,-0.3 -0.935 65.1 -67.7-157.7 170.1 9.6 30.9 -0.9 94 97 A K S S- 0 0 95 -2,-0.3 3,-0.3 27,-0.1 27,-0.1 -0.577 90.2 -69.5 -68.6 90.3 8.5 31.0 2.8 95 98 A G S S- 0 0 0 -2,-1.4 2,-1.2 39,-0.3 3,-0.4 -0.311 116.3 -5.4 58.0-137.8 4.9 32.1 2.3 96 99 A P S > S+ 0 0 25 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 -0.216 87.4 138.2 -84.1 47.8 4.6 35.7 1.2 97 100 A A H > + 0 0 0 -2,-1.2 4,-1.0 -3,-0.3 6,-0.2 0.816 67.6 55.2 -60.9 -36.3 8.4 36.3 1.5 98 101 A F H 4>S+ 0 0 2 -3,-0.4 5,-2.3 2,-0.2 3,-0.4 0.921 108.5 47.3 -63.4 -47.1 8.5 38.3 -1.8 99 102 A A H >45S+ 0 0 45 1,-0.2 3,-2.0 3,-0.2 5,-0.2 0.924 109.7 53.4 -59.3 -47.6 5.9 40.8 -0.6 100 103 A R H 3<5S+ 0 0 173 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.719 107.7 52.1 -61.8 -23.3 7.6 41.2 2.8 101 104 A R T 3<5S- 0 0 123 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.242 127.9 -98.4 -96.6 9.7 10.8 42.0 0.9 102 105 A G T < 5S+ 0 0 32 -3,-2.0 2,-1.1 1,-0.1 -3,-0.2 0.301 94.1 112.2 96.4 -9.9 9.0 44.7 -1.2 103 106 A I < + 0 0 1 -5,-2.3 -3,-0.1 -6,-0.2 -2,-0.1 -0.689 44.9 169.3 -97.5 79.1 8.4 42.7 -4.4 104 107 A T > - 0 0 39 -2,-1.1 4,-2.3 -5,-0.2 5,-0.2 -0.418 51.4-107.0 -80.1 162.9 4.6 42.5 -4.2 105 108 A D H > S+ 0 0 14 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.881 123.1 58.5 -54.2 -39.8 2.4 41.2 -7.1 106 109 A E H > S+ 0 0 104 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.925 106.0 46.7 -58.2 -47.0 1.4 44.9 -7.5 107 110 A V H > S+ 0 0 23 2,-0.2 4,-1.0 1,-0.2 3,-0.2 0.912 112.6 50.7 -60.3 -44.3 5.0 45.9 -8.0 108 111 A L H >X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 3,-0.8 0.926 110.0 49.5 -60.0 -43.9 5.4 43.0 -10.5 109 112 A W H 3< S+ 0 0 42 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.730 100.2 65.1 -71.0 -21.2 2.3 44.0 -12.4 110 113 A Q H 3< S+ 0 0 148 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.833 111.8 36.3 -65.4 -32.0 3.6 47.6 -12.6 111 114 A H H << S+ 0 0 64 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.807 141.0 9.9 -90.1 -34.7 6.4 46.3 -14.7 112 115 A N >< - 0 0 19 -4,-2.3 3,-1.4 -5,-0.1 -1,-0.3 -0.779 59.6-173.9-146.5 102.9 4.3 43.7 -16.6 113 116 A P T 3 S+ 0 0 80 0, 0.0 77,-3.0 0, 0.0 -4,-0.1 0.639 89.1 55.9 -71.5 -14.5 0.5 43.8 -16.1 114 117 A K T 3 S+ 0 0 121 75,-0.3 75,-0.1 76,-0.1 70,-0.1 0.493 80.8 131.5 -89.5 -8.3 0.2 40.6 -18.1 115 118 A L < - 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0 0 40 -5,-2.1 -1,-0.3 -8,-0.1 2,-0.1 -0.737 38.3-137.1 -93.7 139.2 -39.7 -35.4 10.5 1594 388 D S > - 0 0 51 -2,-0.4 4,-2.0 1,-0.1 5,-0.1 -0.303 27.1-106.9 -81.0 171.4 -43.5 -35.7 10.6 1595 389 D E H > S+ 0 0 127 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.915 124.2 50.8 -64.4 -43.9 -45.5 -37.6 13.3 1596 390 D N H > S+ 0 0 131 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.918 109.1 52.1 -55.9 -46.7 -46.1 -40.3 10.7 1597 391 D D H > S+ 0 0 74 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.888 111.2 45.6 -57.3 -46.9 -42.4 -40.5 10.0 1598 392 D I H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.932 112.8 49.4 -66.0 -47.2 -41.4 -40.9 13.6 1599 393 D Q H X S+ 0 0 85 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.875 108.6 54.9 -59.3 -38.5 -44.1 -43.5 14.3 1600 394 D E H X S+ 0 0 102 -4,-2.5 4,-2.2 2,-0.2 6,-0.2 0.936 108.4 48.4 -57.7 -48.9 -42.9 -45.4 11.2 1601 395 D L H <>S+ 0 0 3 -4,-2.0 5,-2.5 1,-0.2 6,-1.0 0.910 112.5 48.1 -57.4 -44.6 -39.4 -45.4 12.7 1602 396 D V H ><5S+ 0 0 47 -4,-2.4 3,-1.3 4,-0.2 -2,-0.2 0.915 110.4 52.1 -63.8 -43.3 -40.7 -46.7 16.0 1603 397 D S H 3<5S+ 0 0 105 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.883 109.4 49.5 -57.3 -43.2 -42.8 -49.4 14.2 1604 398 D K T 3<5S- 0 0 100 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.426 114.8-116.0 -78.6 -0.9 -39.7 -50.6 12.3 1605 399 D G T < 5S+ 0 0 36 -3,-1.3 -3,-0.2 -4,-0.3 -353,-0.2 0.680 86.8 117.0 71.1 18.7 -37.7 -50.8 15.6 1606 400 D L S