==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-OCT-04 1XVT . 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 . 402 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20370.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 280 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 7.7 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 30 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 27.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 2 1 1 2 2 1 0 4 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 2 2 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 . 5 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 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 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 48 0, 0.0 2,-0.2 0, 0.0 63,-0.0 0.000 360.0 360.0 360.0 131.3 25.6 48.8 15.6 2 5 A P + 0 0 113 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.385 360.0 125.5 -62.6 119.9 23.5 51.4 13.7 3 6 A X - 0 0 55 -2,-0.2 33,-0.0 33,-0.0 363,-0.0 -0.942 58.2 -90.9-166.1 155.8 25.1 52.2 10.3 4 7 A P - 0 0 51 0, 0.0 2,-0.7 0, 0.0 361,-0.1 -0.277 37.7-112.5 -70.4 159.2 24.1 52.3 6.6 5 8 A K + 0 0 174 5,-0.1 2,-0.3 6,-0.0 29,-0.0 -0.850 62.0 128.2 -93.2 109.4 24.5 49.3 4.2 6 9 A F + 0 0 14 -2,-0.7 3,-0.2 28,-0.3 356,-0.1 -0.989 32.2 29.2-155.5 158.9 27.1 50.2 1.6 7 10 A G S > S- 0 0 5 354,-0.6 3,-1.0 -2,-0.3 27,-0.1 0.137 87.8 -67.4 83.7 168.7 30.4 49.3 -0.1 8 11 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.2 0, 0.0 26,-0.2 0.694 129.1 51.9 -68.8 -17.0 32.1 46.0 -1.0 9 12 A L T > S+ 0 0 27 24,-2.4 3,-2.0 -3,-0.2 27,-0.2 0.134 72.3 146.2-111.1 19.9 32.7 45.1 2.7 10 13 A A T < S+ 0 0 30 -3,-1.0 25,-0.2 23,-0.2 3,-0.1 -0.294 71.2 20.9 -52.3 134.5 29.2 45.6 4.1 11 14 A G T 3 S+ 0 0 72 23,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.321 91.3 127.4 86.2 -8.3 28.5 43.2 7.0 12 15 A L < - 0 0 17 -3,-2.0 24,-3.4 18,-0.1 2,-0.6 -0.643 50.6-144.4 -81.8 139.6 32.2 42.5 7.7 13 16 A R E +a 36 0A 15 -2,-0.3 75,-1.8 22,-0.2 74,-1.8 -0.921 21.6 177.2-114.2 118.7 33.2 43.0 11.3 14 17 A V E -ab 37 88A 1 22,-3.3 24,-3.0 -2,-0.6 2,-0.4 -0.931 9.6-173.8-125.4 139.4 36.7 44.4 12.1 15 18 A V E -ab 38 89A 2 73,-2.3 75,-2.8 -2,-0.4 2,-0.4 -0.996 7.7-172.3-129.1 137.0 38.4 45.3 15.3 16 19 A F E -ab 39 90A 0 22,-2.7 24,-2.6 -2,-0.4 2,-0.4 -0.992 14.8-168.2-134.2 146.6 41.8 47.0 15.8 17 20 A S E +ab 40 91A 34 73,-2.5 75,-2.6 -2,-0.4 2,-0.3 -0.989 48.9 87.9-126.9 119.3 44.1 47.9 18.6 18 21 A G - 0 0 9 22,-0.6 2,-0.2 -2,-0.4 75,-0.1 -0.869 55.9-124.8 164.6 165.2 47.0 50.3 17.8 19 22 A I + 0 0 84 -2,-0.3 4,-0.5 73,-0.1 2,-0.1 -0.745 63.2 13.0-127.7 172.8 47.6 54.0 17.8 20 23 A E S S- 0 0 38 -2,-0.2 29,-0.1 1,-0.1 -2,-0.0 -0.383 109.9 -34.0 64.3-126.1 48.9 56.7 15.4 21 24 A I S > S+ 0 0 7 -2,-0.1 4,-3.1 3,-0.1 5,-0.2 0.954 117.2 52.6 -96.5 -62.8 49.0 55.8 11.7 22 25 A A H > S+ 0 0 10 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.858 113.4 34.7 -58.1 -60.8 49.9 52.2 10.7 23 26 A G H > S+ 0 0 2 -4,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.955 123.4 44.2 -54.1 -59.3 47.5 49.9 12.6 24 27 A P H > S+ 0 0 0 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.834 108.5 58.1 -60.2 -33.4 44.6 52.3 12.5 25 28 A F H X S+ 0 0 43 -4,-3.1 4,-1.6 2,-0.2 -2,-0.2 0.944 107.8 48.2 -58.7 -47.3 45.1 53.1 8.8 26 29 A A H X S+ 0 0 0 -4,-1.9 4,-0.7 -5,-0.2 -1,-0.2 0.919 116.6 42.7 -55.6 -47.2 44.8 49.4 8.1 27 30 A G H >X S+ 0 0 0 -4,-2.0 4,-0.9 1,-0.2 3,-0.8 0.918 112.1 51.6 -68.6 -45.6 41.6 49.1 10.2 28 31 A Q H 3X S+ 0 0 7 -4,-3.1 4,-1.9 1,-0.2 -1,-0.2 0.731 96.6 67.5 -69.4 -25.4 39.9 52.3 9.0 29 32 A X H 3X S+ 0 0 20 -4,-1.6 4,-1.0 -5,-0.2 -1,-0.2 0.860 97.6 56.0 -60.9 -36.1 40.4 51.4 5.3 30 33 A F H X<>S+ 0 0 0 -3,-0.8 5,-1.9 -4,-0.7 3,-0.5 0.922 107.0 49.3 -57.5 -44.7 37.8 48.7 6.0 31 34 A A H ><5S+ 0 0 0 -4,-0.9 3,-1.2 1,-0.2 -2,-0.2 0.805 101.8 60.4 -67.4 -34.2 35.4 51.3 7.3 32 35 A E H 3<5S+ 0 0 10 -4,-1.9 331,-0.6 1,-0.2 -1,-0.2 0.861 110.3 45.6 -56.6 -33.0 35.9 53.5 4.2 33 36 A W T <<5S- 0 0 44 -4,-1.0 -24,-2.4 -3,-0.5 -23,-0.2 0.199 130.4 -85.9-104.3 14.1 34.5 50.5 2.2 34 37 A G T < 5S+ 0 0 1 -3,-1.2 -23,-0.5 1,-0.3 -28,-0.3 0.174 78.7 134.3 114.0 -19.5 31.5 49.5 4.4 35 38 A A < - 0 0 1 -5,-1.9 2,-0.8 -25,-0.2 -1,-0.3 -0.139 61.7-111.6 -62.9 157.6 32.8 47.3 7.2 36 39 A E E -a 13 0A 49 -24,-3.4 -22,-3.3 -27,-0.2 2,-0.5 -0.844 43.6-169.5 -88.3 112.3 31.8 47.6 10.8 37 40 A V E -a 14 0A 0 -2,-0.8 27,-2.5 25,-0.4 2,-0.6 -0.920 14.2-159.8-117.5 122.1 35.1 48.7 12.4 38 41 A I E -ac 15 64A 3 -24,-3.0 -22,-2.7 -2,-0.5 2,-0.6 -0.890 6.4-154.9-101.7 122.4 35.7 49.0 16.1 39 42 A W E -ac 16 65A 0 25,-3.3 27,-3.0 -2,-0.6 2,-0.6 -0.850 11.2-153.5 -90.5 112.4 38.6 51.2 17.3 40 43 A I E +ac 17 66A 10 -24,-2.6 -22,-0.6 -2,-0.6 2,-0.3 -0.822 16.1 178.6 -91.6 123.3 39.9 50.0 20.7 41 44 A E E - c 0 67A 7 25,-2.4 27,-1.6 -2,-0.6 5,-0.1 -0.854 33.7-102.4-112.7 156.5 41.6 52.7 22.9 42 45 A N - 0 0 96 -2,-0.3 27,-0.1 3,-0.3 5,-0.1 -0.198 28.1-121.8 -68.6 170.3 43.0 52.1 26.3 43 46 A V S S+ 0 0 18 353,-0.1 -1,-0.1 1,-0.1 354,-0.1 0.940 103.4 37.7 -81.0 -51.3 41.0 53.3 29.4 44 47 A A S S+ 0 0 104 352,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.802 125.9 27.0 -78.7 -30.1 43.4 55.7 31.2 45 48 A W S S- 0 0 63 0, 0.0 -3,-0.3 0, 0.0 2,-0.2 -0.931 75.0-134.6-131.5 156.3 44.8 57.3 28.0 46 49 A A - 0 0 40 -2,-0.3 -3,-0.1 1,-0.2 -27,-0.0 -0.564 44.1 -66.0-103.9 166.9 43.5 57.8 24.5 47 50 A D > - 0 0 4 -2,-0.2 3,-1.4 1,-0.1 -1,-0.2 -0.270 43.5-129.8 -46.5 131.8 45.1 57.2 21.0 48 51 A T G > S+ 0 0 59 1,-0.2 3,-1.4 2,-0.2 4,-0.2 0.631 100.4 78.1 -63.2 -15.8 47.9 59.7 20.5 49 52 A I G > S+ 0 0 2 1,-0.2 3,-2.3 2,-0.2 -1,-0.2 0.816 77.0 74.1 -63.4 -28.3 46.4 60.8 17.1 50 53 A R G < S+ 0 0 67 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.651 82.0 69.6 -62.5 -15.8 43.9 62.9 19.1 51 54 A V G < S+ 0 0 120 -3,-1.4 -1,-0.3 -4,-0.1 -2,-0.2 0.692 80.3 90.6 -73.3 -20.1 46.7 65.4 19.7 52 55 A Q S < S- 0 0 91 -3,-2.3 -3,-0.0 -4,-0.2 0, 0.0 -0.654 77.4-140.0 -78.7 131.2 46.6 66.3 16.0 53 56 A P S S- 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.752 82.8 -4.0 -67.4 -29.8 44.2 69.2 15.4 54 57 A N S > S+ 0 0 117 2,-0.0 3,-1.8 3,-0.0 4,-0.5 0.650 109.3 79.5-134.4 -39.5 42.5 68.1 12.1 55 58 A Y T >> S+ 0 0 71 1,-0.3 4,-2.4 2,-0.2 3,-1.9 0.824 86.8 64.0 -47.3 -43.8 43.9 64.9 10.6 56 59 A P H 3> S+ 0 0 5 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.747 89.4 68.1 -58.4 -25.0 42.0 62.6 12.9 57 60 A Q H <4 S+ 0 0 38 -3,-1.8 311,-0.2 2,-0.2 -2,-0.2 0.802 113.8 31.3 -61.2 -28.8 38.7 63.9 11.4 58 61 A L H X4 S+ 0 0 44 -3,-1.9 3,-1.0 -4,-0.5 -1,-0.2 0.868 121.3 47.3 -89.4 -50.3 39.8 62.1 8.2 59 62 A S H 3< S+ 0 0 9 -4,-2.4 -2,-0.2 1,-0.3 -31,-0.1 0.611 120.5 37.4 -76.1 -11.7 41.8 59.1 9.6 60 63 A R T >< S+ 0 0 2 -4,-1.8 3,-0.8 -5,-0.3 -1,-0.3 0.238 85.0 125.5-120.7 14.9 39.2 58.1 12.2 61 64 A R T < + 0 0 1 -3,-1.0 306,-0.2 1,-0.2 307,-0.1 -0.312 68.8 27.7 -71.7 158.7 36.0 58.7 10.3 62 65 A N T 3 S+ 0 0 0 304,-2.9 -25,-0.4 1,-0.2 2,-0.3 0.668 97.3 132.0 64.8 20.9 33.4 55.9 9.9 63 66 A L < - 0 0 0 -3,-0.8 2,-0.4 304,-0.3 -1,-0.2 -0.738 53.6-142.9-110.2 150.8 34.6 54.3 13.2 64 67 A H E -c 38 0A 4 -27,-2.5 -25,-3.3 -2,-0.3 2,-0.6 -0.908 25.9-138.9-102.3 138.1 33.0 52.9 16.3 65 68 A A E +c 39 0A 0 -2,-0.4 309,-2.0 -27,-0.2 2,-0.4 -0.878 21.3 179.4-109.1 120.4 35.0 53.7 19.5 66 69 A L E -c 40 0A 1 -27,-3.0 -25,-2.4 -2,-0.6 2,-0.5 -0.938 9.5-164.5-112.6 136.8 35.5 51.1 22.3 67 70 A S E +c 41 0A 0 332,-0.4 332,-2.1 -2,-0.4 2,-0.3 -0.951 31.7 140.3-123.9 110.1 37.5 52.0 25.4 68 71 A L B -F 398 0B 4 -27,-1.6 2,-1.3 -2,-0.5 330,-0.3 -0.999 57.4-119.7-154.3 142.7 38.4 48.8 27.3 69 72 A N > - 0 0 47 328,-3.3 3,-1.2 -2,-0.3 10,-0.2 -0.724 32.5-174.7 -87.3 91.7 41.3 47.2 29.3 70 73 A I T 3 S+ 0 0 13 -2,-1.3 -1,-0.2 1,-0.3 10,-0.1 0.527 76.1 47.4 -70.8 -9.7 41.7 44.2 27.1 71 74 A F T 3 S+ 0 0 49 1,-0.1 2,-0.6 8,-0.0 -1,-0.3 0.508 94.0 84.0-108.2 -7.6 44.3 42.6 29.3 72 75 A K S X> S- 0 0 32 -3,-1.2 3,-2.5 325,-0.1 4,-0.6 -0.892 93.4 -81.8-116.1 117.7 42.8 42.9 32.8 73 76 A D H 3> S+ 0 0 85 -2,-0.6 4,-1.7 1,-0.3 5,-0.1 -0.049 118.2 11.9 43.1-108.3 40.2 40.6 34.4 74 77 A E H 3> S+ 0 0 43 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.707 127.6 59.3 -74.0 -22.1 36.7 41.4 33.2 75 78 A G H <> S+ 0 0 0 -3,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.929 105.8 48.8 -67.2 -46.7 38.1 43.6 30.5 76 79 A R H X S+ 0 0 62 -4,-0.6 4,-2.3 2,-0.2 -2,-0.2 0.917 111.8 48.2 -56.2 -49.3 40.0 40.6 29.1 77 80 A E H X S+ 0 0 52 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.905 111.6 50.4 -60.9 -43.4 36.9 38.4 29.2 78 81 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.907 110.2 50.4 -59.6 -43.3 34.8 41.2 27.5 79 82 A F H X S+ 0 0 1 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.910 111.5 47.3 -61.2 -44.7 37.5 41.5 24.7 80 83 A L H X S+ 0 0 16 -4,-2.3 4,-0.6 1,-0.2 -1,-0.2 0.754 108.5 54.9 -71.9 -27.8 37.5 37.8 24.1 81 84 A K H >< S+ 0 0 41 -4,-1.8 3,-0.8 -5,-0.2 4,-0.4 0.885 106.9 52.0 -66.9 -40.7 33.7 37.7 24.0 82 85 A L H >< S+ 0 0 10 -4,-2.0 3,-1.5 1,-0.2 4,-0.3 0.890 100.2 62.7 -59.9 -41.3 33.9 40.4 21.3 83 86 A X H >< S+ 0 0 0 -4,-1.7 3,-1.0 1,-0.3 -1,-0.2 0.742 88.4 71.5 -57.4 -25.8 36.3 38.2 19.3 84 87 A E T << S+ 0 0 61 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.2 0.805 107.4 34.2 -62.3 -31.4 33.6 35.6 18.9 85 88 A T T < S+ 0 0 73 -3,-1.5 2,-0.4 -4,-0.4 -1,-0.3 0.280 100.2 105.4-104.4 8.3 31.6 37.8 16.5 86 89 A T < - 0 0 4 -3,-1.0 -72,-0.2 -4,-0.3 3,-0.1 -0.756 44.9-173.6 -96.8 132.8 34.8 39.4 14.9 87 90 A D S S+ 0 0 63 -74,-1.8 29,-2.1 -2,-0.4 2,-0.4 0.858 76.2 22.6 -86.8 -41.8 36.0 38.4 11.4 88 91 A I E -bd 14 116A 0 -75,-1.8 -73,-2.3 27,-0.2 2,-0.5 -0.995 60.3-169.1-133.2 129.9 39.3 40.3 11.4 89 92 A F E -bd 15 117A 1 27,-2.7 29,-2.7 -2,-0.4 2,-0.5 -0.975 6.5-165.2-119.3 118.2 41.5 41.6 14.3 90 93 A I E -bd 16 118A 1 -75,-2.8 -73,-2.5 -2,-0.5 2,-0.4 -0.900 11.2-179.5 -99.5 126.8 44.3 44.0 13.6 91 94 A E E -bd 17 119A 0 27,-3.0 29,-3.1 -2,-0.5 2,-0.5 -0.993 13.9-166.3-131.5 132.1 46.9 44.5 16.3 92 95 A A E + d 0 120A 32 -75,-2.6 2,-0.3 -2,-0.4 29,-0.2 -0.969 30.6 138.5-116.2 120.9 50.0 46.8 16.4 93 96 A S - 0 0 30 27,-1.9 2,-1.2 -2,-0.5 29,-0.3 -0.913 63.3 -77.0-149.4 169.9 52.4 46.1 19.2 94 97 A K S S- 0 0 106 -2,-0.3 3,-0.2 27,-0.2 27,-0.1 -0.696 92.4 -61.5 -74.6 97.0 56.1 45.9 20.1 95 98 A G S S- 0 0 1 -2,-1.2 2,-1.4 39,-0.3 3,-0.4 -0.275 117.0 -8.9 57.7-140.9 56.8 42.4 18.6 96 99 A P S > S+ 0 0 32 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 -0.266 85.1 139.6 -84.7 51.7 54.8 39.5 20.2 97 100 A A H > + 0 0 11 -2,-1.4 4,-1.3 1,-0.2 6,-0.2 0.834 67.8 54.2 -65.4 -35.8 53.4 41.7 23.0 98 101 A F H 4>S+ 0 0 9 -3,-0.4 5,-2.2 2,-0.2 -1,-0.2 0.911 110.8 44.8 -64.0 -45.3 49.9 40.1 22.9 99 102 A A H >45S+ 0 0 44 1,-0.2 3,-1.4 3,-0.2 -2,-0.2 0.867 109.6 56.8 -64.6 -39.7 51.3 36.6 23.2 100 103 A R H 3<5S+ 0 0 155 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.804 106.5 50.0 -63.1 -31.5 53.6 37.7 26.1 101 104 A R T 3<5S- 0 0 139 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.376 128.8 -95.1 -90.1 3.1 50.5 39.0 28.0 102 105 A G T < 5S+ 0 0 35 -3,-1.4 2,-1.2 1,-0.1 -3,-0.2 0.259 94.0 113.8 106.2 -11.8 48.6 35.7 27.6 103 106 A I < + 0 0 1 -5,-2.2 -2,-0.1 -6,-0.2 -3,-0.1 -0.690 44.3 168.4 -95.0 82.5 46.6 36.5 24.5 104 107 A T > - 0 0 51 -2,-1.2 4,-2.2 -5,-0.2 5,-0.1 -0.341 51.1-105.8 -84.3 171.0 48.1 34.1 22.0 105 108 A D H > S+ 0 0 44 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.875 123.0 53.9 -63.4 -38.8 46.7 33.1 18.6 106 109 A E H > S+ 0 0 72 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.868 108.3 49.2 -63.9 -39.5 45.6 29.8 20.0 107 110 A V H > S+ 0 0 53 2,-0.2 4,-0.9 1,-0.2 3,-0.5 0.943 112.1 48.2 -63.0 -49.1 43.7 31.5 22.8 108 111 A L H >X S+ 0 0 1 -4,-2.2 4,-1.9 1,-0.2 3,-0.7 0.892 110.5 51.6 -56.7 -43.8 42.0 33.9 20.3 109 112 A W H 3< S+ 0 0 78 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.713 98.2 65.3 -70.1 -22.8 41.1 30.9 18.0 110 113 A Q H 3< S+ 0 0 82 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.830 111.5 37.4 -64.3 -31.8 39.5 29.1 21.0 111 114 A H H << S+ 0 0 85 -4,-0.9 -2,-0.2 -3,-0.7 -1,-0.2 0.770 139.6 12.5 -89.0 -31.4 37.0 31.9 21.0 112 115 A N >< - 0 0 19 -4,-1.9 3,-1.4 -5,-0.1 -1,-0.3 -0.739 59.9-173.8-147.7 98.0 36.8 32.2 17.2 113 116 A P T 3 S+ 0 0 87 0, 0.0 77,-2.5 0, 0.0 -4,-0.1 0.666 89.1 51.5 -63.2 -18.1 38.4 29.4 15.0 114 117 A K T 3 S+ 0 0 117 75,-0.3 77,-0.2 76,-0.1 75,-0.1 0.429 81.4 130.7 -96.7 -1.3 37.7 31.4 11.8 115 118 A L < - 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0 0 78 -331,-0.6 2,-0.7 -357,-0.1 -329,-0.2 -0.972 28.1-109.5-156.7 160.0 30.6 56.9 1.6 364 367 A I + 0 0 39 -2,-0.3 3,-0.1 1,-0.1 -332,-0.1 -0.908 44.8 155.1 -96.3 115.9 31.3 59.0 4.6 365 368 A W + 0 0 58 -2,-0.7 2,-0.4 1,-0.3 -1,-0.1 0.591 60.4 32.2-114.9 -19.4 28.5 58.3 7.2 366 369 A R - 0 0 35 -363,-0.0 -304,-2.9 3,-0.0 -1,-0.3 -0.997 67.0-136.7-144.4 135.5 30.1 59.2 10.5 367 370 A G - 0 0 5 -2,-0.4 -304,-0.3 -306,-0.2 -25,-0.1 -0.226 58.4 -57.6 -72.7 174.7 32.7 61.6 11.7 368 371 A X - 0 0 30 -311,-0.2 -25,-0.4 -307,-0.1 -307,-0.2 -0.353 62.1-126.5 -57.5 127.7 35.5 60.7 14.2 369 372 A P - 0 0 0 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.410 20.7-110.2 -78.4 154.7 34.0 59.3 17.4 370 373 A S > - 0 0 50 1,-0.1 3,-1.9 -2,-0.1 2,-0.5 -0.290 50.1 -72.2 -74.7 164.4 34.9 60.5 20.9 371 374 A H T 3 S- 0 0 24 1,-0.3 31,-0.3 2,-0.1 -1,-0.1 -0.460 119.7 -2.8 -64.0 110.9 36.9 58.6 23.4 372 375 A G T > S+ 0 0 0 -2,-0.5 3,-1.0 29,-0.1 29,-0.5 0.542 90.3 141.6 86.5 11.1 34.8 55.7 24.7 373 376 A X T < S+ 0 0 64 -3,-1.9 28,-0.4 1,-0.3 3,-0.2 0.823 73.9 28.7 -55.6 -45.1 31.7 56.8 22.7 374 377 A D T 3> S+ 0 0 15 -309,-2.0 4,-2.6 -4,-0.3 -1,-0.3 0.318 88.2 106.6-104.8 5.8 30.4 53.4 21.7 375 378 A T H <> S+ 0 0 0 -3,-1.0 4,-2.5 -310,-0.4 5,-0.3 0.916 82.4 45.3 -50.6 -54.5 31.6 51.4 24.7 376 379 A A H > S+ 0 0 52 -4,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.848 115.4 49.2 -62.3 -34.0 28.1 51.0 26.3 377 380 A A H > S+ 0 0 43 -4,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.880 112.6 45.7 -72.8 -39.6 26.6 50.1 22.9 378 381 A I H < S+ 0 0 5 -4,-2.6 4,-0.3 2,-0.2 -2,-0.2 0.901 113.6 48.2 -72.0 -43.1 29.2 47.5 22.0 379 382 A L H ><>S+ 0 0 2 -4,-2.5 5,-2.3 -5,-0.2 3,-1.0 0.864 110.7 51.2 -66.3 -38.5 29.2 45.7 25.4 380 383 A K H ><5S+ 0 0 58 -4,-1.5 3,-1.2 -5,-0.3 -1,-0.2 0.846 105.4 57.7 -65.2 -34.6 25.4 45.6 25.5 381 384 A N T 3<5S+ 0 0 103 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.499 105.6 50.2 -75.5 -6.6 25.4 44.0 22.0 382 385 A I T < 5S- 0 0 46 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.2 0.148 132.1 -81.8-118.7 17.0 27.6 41.1 23.2 383 386 A G T < 5S+ 0 0 70 -3,-1.2 2,-0.3 1,-0.3 -3,-0.2 0.438 80.8 139.0 106.6 2.7 25.5 40.2 26.3 384 387 A Y < - 0 0 61 -5,-2.3 -1,-0.3 -6,-0.1 2,-0.1 -0.626 43.5-135.4 -83.8 136.0 26.5 42.7 29.0 385 388 A S > - 0 0 61 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.397 25.5-106.8 -82.9 164.4 23.8 44.2 31.3 386 389 A E H > S+ 0 0 90 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.884 122.5 41.9 -59.4 -43.1 23.6 47.9 32.2 387 390 A N H > S+ 0 0 78 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.858 111.8 55.8 -71.9 -37.9 24.8 47.2 35.8 388 391 A D H > S+ 0 0 44 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.861 111.3 43.6 -62.3 -38.5 27.5 44.7 34.6 389 392 A I H X S+ 0 0 15 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.840 107.3 60.8 -73.9 -34.7 28.9 47.5 32.3 390 393 A Q H X S+ 0 0 57 -4,-1.7 4,-2.1 -5,-0.2 -2,-0.2 0.855 103.3 51.4 -58.1 -37.0 28.6 50.0 35.1 391 394 A E H X S+ 0 0 60 -4,-1.7 4,-2.2 2,-0.2 6,-0.3 0.812 105.7 54.8 -69.9 -32.8 31.0 47.8 37.1 392 395 A L H <>S+ 0 0 6 -4,-0.9 5,-1.8 2,-0.2 6,-1.2 0.941 111.0 45.4 -67.0 -37.0 33.5 47.7 34.2 393 396 A V H ><5S+ 0 0 57 -4,-2.1 3,-0.9 4,-0.2 -2,-0.2 0.903 114.7 47.8 -68.7 -44.7 33.6 51.5 34.2 394 397 A S H 3<5S+ 0 0 86 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.846 107.3 54.7 -66.9 -37.2 33.9 51.7 38.0 395 398 A K T 3<5S- 0 0 69 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.501 116.0-114.9 -77.0 -3.3 36.7 49.2 38.2 396 399 A G T < 5S+ 0 0 43 -3,-0.9 -3,-0.2 -4,-0.3 -2,-0.1 0.494 88.2 114.6 83.8 7.7 38.7 51.3 35.7 397 400 A L S